diff --git a/Dockerfile b/Dockerfile index e362592..588d537 100644 --- a/Dockerfile +++ b/Dockerfile @@ -7,9 +7,7 @@ RUN conda config --add channels defaults && \ conda config --add channels bioconda && \ conda config --add channels conda-forge -# RUN apt update && apt install libnetcdf-dev -y - -RUN conda install -y python=${PYTHON_VERSION} ambertools +RUN conda install -y -q python=${PYTHON_VERSION} ambertools COPY requirements.txt . RUN pip install --no-cache-dir -r requirements.txt diff --git a/data/solvents/ANTWAT20.off b/data/solvents/ANTWAT20.off new file mode 100644 index 0000000..9d56a86 --- /dev/null +++ b/data/solvents/ANTWAT20.off @@ -0,0 +1,5424 @@ +!!index array str + "ANT" + "ANTWAT20" + "ANTparms" + "WAT" +!entry.ANT.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg + "N1" "YN" 0 1 131072 1 -1 -0.489715 + "C2" "YC" 0 1 131072 2 -1 0.382230 + "C3" "CT" 0 1 131072 3 6 -0.236648 + "H4" "HC" 0 1 131072 4 1 0.114711 + "H5" "HC" 0 1 131072 5 1 0.114711 + "H6" "HC" 0 1 131072 6 1 0.114711 +!entry.ANT.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg + "N1" "YN" 0 -1 0.0 + "C2" "YC" 0 -1 0.0 + "C3" "CT" 0 -1 0.0 + "H4" "HC" 0 -1 0.0 + "H5" "HC" 0 -1 0.0 + "H6" "HC" 0 -1 0.0 +!entry.ANT.unit.boundbox array dbl + -1.000000 + 0.0 + 0.0 + 0.0 + 0.0 +!entry.ANT.unit.childsequence single int + 2 +!entry.ANT.unit.connect array int + 1 + 3 +!entry.ANT.unit.connectivity table int atom1x int atom2x int flags + 1 2 1 + 2 3 1 + 3 4 1 + 3 5 1 + 3 6 1 +!entry.ANT.unit.hierarchy table str abovetype int abovex str belowtype int belowx + "U" 0 "R" 1 + "R" 1 "A" 1 + "R" 1 "A" 2 + "R" 1 "A" 3 + "R" 1 "A" 4 + "R" 1 "A" 5 + "R" 1 "A" 6 +!entry.ANT.unit.name single str + "Acetonitrile" +!entry.ANT.unit.positions table dbl x dbl y dbl z + 0.314000 1.215000 -0.429000 + 1.223000 0.576000 -0.198000 + 2.399000 -0.250000 0.102000 + 2.688000 -0.801000 -0.783000 + 3.217000 0.385000 0.414000 + 2.159000 -0.945000 0.896000 +!entry.ANT.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x + 1 3 0 0 0 0 +!entry.ANT.unit.residues table str name int seq int childseq int startatomx str restype int imagingx + "ANT" 1 7 1 "?" 0 +!entry.ANT.unit.residuesPdbSequenceNumber array int + 0 +!entry.ANT.unit.solventcap array dbl + -1.000000 + 0.0 + 0.0 + 0.0 + 0.0 +!entry.ANT.unit.velocities table dbl x dbl y dbl z + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 +!entry.ANTWAT20.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg + "N1" "YN" 0 1 131072 1 -1 -0.489715 + "C2" "YC" 0 1 131072 2 -1 0.382230 + "C3" "CT" 0 1 131072 3 6 -0.236648 + "H4" "HC" 0 1 131072 4 1 0.114711 + "H5" "HC" 0 1 131072 5 1 0.114711 + "H6" "HC" 0 1 131072 6 1 0.114711 + "N1" "YN" 0 2 131072 1 -1 -0.489715 + "C2" "YC" 0 2 131072 2 -1 0.382230 + "C3" "CT" 0 2 131072 3 6 -0.236648 + "H4" "HC" 0 2 131072 4 1 0.114711 + "H5" "HC" 0 2 131072 5 1 0.114711 + "H6" "HC" 0 2 131072 6 1 0.114711 + "N1" "YN" 0 3 131072 1 -1 -0.489715 + "C2" "YC" 0 3 131072 2 -1 0.382230 + "C3" "CT" 0 3 131072 3 6 -0.236648 + "H4" "HC" 0 3 131072 4 1 0.114711 + "H5" "HC" 0 3 131072 5 1 0.114711 + "H6" "HC" 0 3 131072 6 1 0.114711 + "N1" "YN" 0 4 131072 1 -1 -0.489715 + "C2" "YC" 0 4 131072 2 -1 0.382230 + "C3" "CT" 0 4 131072 3 6 -0.236648 + "H4" "HC" 0 4 131072 4 1 0.114711 + "H5" "HC" 0 4 131072 5 1 0.114711 + "H6" "HC" 0 4 131072 6 1 0.114711 + "N1" "YN" 0 5 131072 1 -1 -0.489715 + "C2" "YC" 0 5 131072 2 -1 0.382230 + "C3" "CT" 0 5 131072 3 6 -0.236648 + "H4" "HC" 0 5 131072 4 1 0.114711 + "H5" "HC" 0 5 131072 5 1 0.114711 + "H6" "HC" 0 5 131072 6 1 0.114711 + "N1" "YN" 0 6 131072 1 -1 -0.489715 + "C2" "YC" 0 6 131072 2 -1 0.382230 + "C3" "CT" 0 6 131072 3 6 -0.236648 + "H4" "HC" 0 6 131072 4 1 0.114711 + "H5" "HC" 0 6 131072 5 1 0.114711 + "H6" "HC" 0 6 131072 6 1 0.114711 + "N1" "YN" 0 7 131072 1 -1 -0.489715 + "C2" "YC" 0 7 131072 2 -1 0.382230 + "C3" "CT" 0 7 131072 3 6 -0.236648 + "H4" "HC" 0 7 131072 4 1 0.114711 + "H5" "HC" 0 7 131072 5 1 0.114711 + "H6" "HC" 0 7 131072 6 1 0.114711 + "N1" "YN" 0 8 131072 1 -1 -0.489715 + "C2" "YC" 0 8 131072 2 -1 0.382230 + "C3" "CT" 0 8 131072 3 6 -0.236648 + "H4" "HC" 0 8 131072 4 1 0.114711 + "H5" "HC" 0 8 131072 5 1 0.114711 + "H6" "HC" 0 8 131072 6 1 0.114711 + "N1" "YN" 0 9 131072 1 -1 -0.489715 + "C2" "YC" 0 9 131072 2 -1 0.382230 + "C3" "CT" 0 9 131072 3 6 -0.236648 + "H4" "HC" 0 9 131072 4 1 0.114711 + "H5" "HC" 0 9 131072 5 1 0.114711 + "H6" "HC" 0 9 131072 6 1 0.114711 + "N1" "YN" 0 10 131072 1 -1 -0.489715 + "C2" "YC" 0 10 131072 2 -1 0.382230 + "C3" "CT" 0 10 131072 3 6 -0.236648 + "H4" "HC" 0 10 131072 4 1 0.114711 + "H5" "HC" 0 10 131072 5 1 0.114711 + "H6" "HC" 0 10 131072 6 1 0.114711 + "N1" "YN" 0 11 131072 1 -1 -0.489715 + "C2" "YC" 0 11 131072 2 -1 0.382230 + "C3" "CT" 0 11 131072 3 6 -0.236648 + "H4" "HC" 0 11 131072 4 1 0.114711 + "H5" "HC" 0 11 131072 5 1 0.114711 + "H6" "HC" 0 11 131072 6 1 0.114711 + "N1" "YN" 0 12 131072 1 -1 -0.489715 + "C2" "YC" 0 12 131072 2 -1 0.382230 + "C3" "CT" 0 12 131072 3 6 -0.236648 + "H4" "HC" 0 12 131072 4 1 0.114711 + "H5" "HC" 0 12 131072 5 1 0.114711 + "H6" "HC" 0 12 131072 6 1 0.114711 + "N1" "YN" 0 13 131072 1 -1 -0.489715 + "C2" "YC" 0 13 131072 2 -1 0.382230 + "C3" "CT" 0 13 131072 3 6 -0.236648 + "H4" "HC" 0 13 131072 4 1 0.114711 + "H5" "HC" 0 13 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699 1 + 697 698 1 + 698 699 1 + 700 702 1 + 700 701 1 + 701 702 1 + 703 705 1 + 703 704 1 + 704 705 1 + 706 708 1 + 706 707 1 + 707 708 1 + 709 711 1 + 709 710 1 + 710 711 1 + 712 714 1 + 712 713 1 + 713 714 1 + 715 717 1 + 715 716 1 + 716 717 1 + 718 720 1 + 718 719 1 + 719 720 1 + 721 723 1 + 721 722 1 + 722 723 1 + 724 726 1 + 724 725 1 + 725 726 1 + 727 729 1 + 727 728 1 + 728 729 1 +!entry.ANTWAT20.unit.hierarchy table str abovetype int abovex str belowtype int belowx + "U" 0 "R" 1 + "R" 1 "A" 6 + "R" 1 "A" 5 + "R" 1 "A" 4 + "R" 1 "A" 3 + "R" 1 "A" 2 + "R" 1 "A" 1 + "U" 0 "R" 2 + "R" 2 "A" 12 + "R" 2 "A" 11 + "R" 2 "A" 10 + "R" 2 "A" 9 + "R" 2 "A" 8 + "R" 2 "A" 7 + "U" 0 "R" 3 + "R" 3 "A" 18 + "R" 3 "A" 17 + "R" 3 "A" 16 + "R" 3 "A" 15 + "R" 3 "A" 14 + "R" 3 "A" 13 + "U" 0 "R" 4 + "R" 4 "A" 24 + "R" 4 "A" 23 + "R" 4 "A" 22 + "R" 4 "A" 21 + "R" 4 "A" 20 + "R" 4 "A" 19 + "U" 0 "R" 5 + "R" 5 "A" 30 + "R" 5 "A" 29 + "R" 5 "A" 28 + "R" 5 "A" 27 + "R" 5 "A" 26 + "R" 5 "A" 25 + "U" 0 "R" 6 + "R" 6 "A" 36 + "R" 6 "A" 35 + "R" 6 "A" 34 + "R" 6 "A" 33 + "R" 6 "A" 32 + "R" 6 "A" 31 + "U" 0 "R" 7 + "R" 7 "A" 42 + "R" 7 "A" 41 + "R" 7 "A" 40 + "R" 7 "A" 39 + "R" 7 "A" 38 + "R" 7 "A" 37 + "U" 0 "R" 8 + "R" 8 "A" 48 + "R" 8 "A" 47 + "R" 8 "A" 46 + "R" 8 "A" 45 + "R" 8 "A" 44 + "R" 8 "A" 43 + "U" 0 "R" 9 + "R" 9 "A" 54 + "R" 9 "A" 53 + "R" 9 "A" 52 + "R" 9 "A" 51 + "R" 9 "A" 50 + "R" 9 "A" 49 + "U" 0 "R" 10 + "R" 10 "A" 60 + "R" 10 "A" 59 + "R" 10 "A" 58 + "R" 10 "A" 57 + "R" 10 "A" 56 + "R" 10 "A" 55 + "U" 0 "R" 11 + "R" 11 "A" 66 + "R" 11 "A" 65 + "R" 11 "A" 64 + "R" 11 "A" 63 + "R" 11 "A" 62 + "R" 11 "A" 61 + "U" 0 "R" 12 + "R" 12 "A" 72 + "R" 12 "A" 71 + "R" 12 "A" 70 + "R" 12 "A" 69 + "R" 12 "A" 68 + "R" 12 "A" 67 + "U" 0 "R" 13 + "R" 13 "A" 78 + "R" 13 "A" 77 + "R" 13 "A" 76 + "R" 13 "A" 75 + "R" 13 "A" 74 + "R" 13 "A" 73 + "U" 0 "R" 14 + "R" 14 "A" 84 + "R" 14 "A" 83 + "R" 14 "A" 82 + "R" 14 "A" 81 + "R" 14 "A" 80 + "R" 14 "A" 79 + "U" 0 "R" 15 + "R" 15 "A" 90 + "R" 15 "A" 89 + "R" 15 "A" 88 + "R" 15 "A" 87 + "R" 15 "A" 86 + "R" 15 "A" 85 + "U" 0 "R" 16 + "R" 16 "A" 96 + "R" 16 "A" 95 + "R" 16 "A" 94 + "R" 16 "A" 93 + "R" 16 "A" 92 + "R" 16 "A" 91 + "U" 0 "R" 17 + "R" 17 "A" 102 + "R" 17 "A" 101 + "R" 17 "A" 100 + "R" 17 "A" 99 + "R" 17 "A" 98 + "R" 17 "A" 97 + "U" 0 "R" 18 + "R" 18 "A" 103 + "R" 18 "A" 105 + "R" 18 "A" 104 + "U" 0 "R" 19 + "R" 19 "A" 106 + "R" 19 "A" 108 + "R" 19 "A" 107 + "U" 0 "R" 20 + "R" 20 "A" 109 + "R" 20 "A" 111 + "R" 20 "A" 110 + "U" 0 "R" 21 + "R" 21 "A" 112 + "R" 21 "A" 114 + "R" 21 "A" 113 + "U" 0 "R" 22 + "R" 22 "A" 115 + "R" 22 "A" 117 + "R" 22 "A" 116 + "U" 0 "R" 23 + "R" 23 "A" 118 + "R" 23 "A" 120 + "R" 23 "A" 119 + "U" 0 "R" 24 + "R" 24 "A" 121 + "R" 24 "A" 123 + "R" 24 "A" 122 + "U" 0 "R" 25 + "R" 25 "A" 124 + "R" 25 "A" 126 + "R" 25 "A" 125 + "U" 0 "R" 26 + "R" 26 "A" 127 + "R" 26 "A" 129 + "R" 26 "A" 128 + "U" 0 "R" 27 + "R" 27 "A" 130 + "R" 27 "A" 132 + "R" 27 "A" 131 + "U" 0 "R" 28 + "R" 28 "A" 133 + "R" 28 "A" 135 + "R" 28 "A" 134 + "U" 0 "R" 29 + "R" 29 "A" 136 + "R" 29 "A" 138 + "R" 29 "A" 137 + "U" 0 "R" 30 + "R" 30 "A" 139 + "R" 30 "A" 141 + "R" 30 "A" 140 + "U" 0 "R" 31 + "R" 31 "A" 142 + "R" 31 "A" 144 + "R" 31 "A" 143 + "U" 0 "R" 32 + "R" 32 "A" 145 + "R" 32 "A" 147 + "R" 32 "A" 146 + "U" 0 "R" 33 + "R" 33 "A" 148 + "R" 33 "A" 150 + "R" 33 "A" 149 + "U" 0 "R" 34 + "R" 34 "A" 151 + "R" 34 "A" 153 + "R" 34 "A" 152 + "U" 0 "R" 35 + "R" 35 "A" 154 + "R" 35 "A" 156 + "R" 35 "A" 155 + "U" 0 "R" 36 + "R" 36 "A" 157 + "R" 36 "A" 159 + "R" 36 "A" 158 + "U" 0 "R" 37 + "R" 37 "A" 160 + "R" 37 "A" 162 + "R" 37 "A" 161 + "U" 0 "R" 38 + "R" 38 "A" 163 + "R" 38 "A" 165 + "R" 38 "A" 164 + "U" 0 "R" 39 + "R" 39 "A" 166 + "R" 39 "A" 168 + "R" 39 "A" 167 + "U" 0 "R" 40 + "R" 40 "A" 169 + "R" 40 "A" 171 + "R" 40 "A" 170 + "U" 0 "R" 41 + "R" 41 "A" 172 + "R" 41 "A" 174 + "R" 41 "A" 173 + "U" 0 "R" 42 + "R" 42 "A" 175 + "R" 42 "A" 177 + "R" 42 "A" 176 + "U" 0 "R" 43 + "R" 43 "A" 178 + "R" 43 "A" 180 + "R" 43 "A" 179 + "U" 0 "R" 44 + "R" 44 "A" 181 + "R" 44 "A" 183 + "R" 44 "A" 182 + "U" 0 "R" 45 + "R" 45 "A" 184 + "R" 45 "A" 186 + "R" 45 "A" 185 + "U" 0 "R" 46 + "R" 46 "A" 187 + "R" 46 "A" 189 + "R" 46 "A" 188 + "U" 0 "R" 47 + "R" 47 "A" 190 + "R" 47 "A" 192 + "R" 47 "A" 191 + "U" 0 "R" 48 + "R" 48 "A" 193 + "R" 48 "A" 195 + "R" 48 "A" 194 + "U" 0 "R" 49 + "R" 49 "A" 196 + "R" 49 "A" 198 + "R" 49 "A" 197 + "U" 0 "R" 50 + "R" 50 "A" 199 + "R" 50 "A" 201 + "R" 50 "A" 200 + "U" 0 "R" 51 + "R" 51 "A" 202 + "R" 51 "A" 204 + "R" 51 "A" 203 + "U" 0 "R" 52 + "R" 52 "A" 205 + "R" 52 "A" 207 + "R" 52 "A" 206 + "U" 0 "R" 53 + "R" 53 "A" 208 + "R" 53 "A" 210 + "R" 53 "A" 209 + "U" 0 "R" 54 + "R" 54 "A" 211 + "R" 54 "A" 213 + "R" 54 "A" 212 + "U" 0 "R" 55 + "R" 55 "A" 214 + "R" 55 "A" 216 + "R" 55 "A" 215 + "U" 0 "R" 56 + "R" 56 "A" 217 + "R" 56 "A" 219 + "R" 56 "A" 218 + "U" 0 "R" 57 + "R" 57 "A" 220 + "R" 57 "A" 222 + "R" 57 "A" 221 + "U" 0 "R" 58 + "R" 58 "A" 223 + "R" 58 "A" 225 + "R" 58 "A" 224 + "U" 0 "R" 59 + "R" 59 "A" 226 + "R" 59 "A" 228 + "R" 59 "A" 227 + "U" 0 "R" 60 + "R" 60 "A" 229 + "R" 60 "A" 231 + "R" 60 "A" 230 + "U" 0 "R" 61 + "R" 61 "A" 232 + "R" 61 "A" 234 + "R" 61 "A" 233 + "U" 0 "R" 62 + "R" 62 "A" 235 + "R" 62 "A" 237 + "R" 62 "A" 236 + "U" 0 "R" 63 + "R" 63 "A" 238 + "R" 63 "A" 240 + "R" 63 "A" 239 + "U" 0 "R" 64 + "R" 64 "A" 241 + "R" 64 "A" 243 + "R" 64 "A" 242 + "U" 0 "R" 65 + "R" 65 "A" 244 + "R" 65 "A" 246 + "R" 65 "A" 245 + "U" 0 "R" 66 + "R" 66 "A" 247 + "R" 66 "A" 249 + "R" 66 "A" 248 + "U" 0 "R" 67 + "R" 67 "A" 250 + "R" 67 "A" 252 + "R" 67 "A" 251 + "U" 0 "R" 68 + "R" 68 "A" 253 + "R" 68 "A" 255 + "R" 68 "A" 254 + "U" 0 "R" 69 + "R" 69 "A" 256 + "R" 69 "A" 258 + "R" 69 "A" 257 + "U" 0 "R" 70 + "R" 70 "A" 259 + "R" 70 "A" 261 + "R" 70 "A" 260 + "U" 0 "R" 71 + "R" 71 "A" 262 + "R" 71 "A" 264 + "R" 71 "A" 263 + "U" 0 "R" 72 + "R" 72 "A" 265 + "R" 72 "A" 267 + "R" 72 "A" 266 + "U" 0 "R" 73 + "R" 73 "A" 268 + "R" 73 "A" 270 + "R" 73 "A" 269 + "U" 0 "R" 74 + "R" 74 "A" 271 + "R" 74 "A" 273 + "R" 74 "A" 272 + "U" 0 "R" 75 + "R" 75 "A" 274 + "R" 75 "A" 276 + "R" 75 "A" 275 + "U" 0 "R" 76 + "R" 76 "A" 277 + "R" 76 "A" 279 + "R" 76 "A" 278 + "U" 0 "R" 77 + "R" 77 "A" 280 + "R" 77 "A" 282 + "R" 77 "A" 281 + "U" 0 "R" 78 + "R" 78 "A" 283 + "R" 78 "A" 285 + "R" 78 "A" 284 + "U" 0 "R" 79 + "R" 79 "A" 286 + "R" 79 "A" 288 + "R" 79 "A" 287 + "U" 0 "R" 80 + "R" 80 "A" 289 + "R" 80 "A" 291 + "R" 80 "A" 290 + "U" 0 "R" 81 + "R" 81 "A" 292 + "R" 81 "A" 294 + "R" 81 "A" 293 + "U" 0 "R" 82 + "R" 82 "A" 295 + "R" 82 "A" 297 + "R" 82 "A" 296 + "U" 0 "R" 83 + "R" 83 "A" 298 + "R" 83 "A" 300 + "R" 83 "A" 299 + "U" 0 "R" 84 + "R" 84 "A" 301 + "R" 84 "A" 303 + "R" 84 "A" 302 + "U" 0 "R" 85 + "R" 85 "A" 304 + "R" 85 "A" 306 + "R" 85 "A" 305 + "U" 0 "R" 86 + "R" 86 "A" 307 + "R" 86 "A" 309 + "R" 86 "A" 308 + "U" 0 "R" 87 + "R" 87 "A" 310 + "R" 87 "A" 312 + "R" 87 "A" 311 + "U" 0 "R" 88 + "R" 88 "A" 313 + "R" 88 "A" 315 + "R" 88 "A" 314 + "U" 0 "R" 89 + "R" 89 "A" 316 + "R" 89 "A" 318 + "R" 89 "A" 317 + "U" 0 "R" 90 + "R" 90 "A" 319 + "R" 90 "A" 321 + "R" 90 "A" 320 + "U" 0 "R" 91 + "R" 91 "A" 322 + "R" 91 "A" 324 + "R" 91 "A" 323 + "U" 0 "R" 92 + "R" 92 "A" 325 + "R" 92 "A" 327 + "R" 92 "A" 326 + "U" 0 "R" 93 + "R" 93 "A" 328 + "R" 93 "A" 330 + "R" 93 "A" 329 + "U" 0 "R" 94 + "R" 94 "A" 331 + "R" 94 "A" 333 + "R" 94 "A" 332 + "U" 0 "R" 95 + "R" 95 "A" 334 + "R" 95 "A" 336 + "R" 95 "A" 335 + "U" 0 "R" 96 + "R" 96 "A" 337 + "R" 96 "A" 339 + "R" 96 "A" 338 + "U" 0 "R" 97 + "R" 97 "A" 340 + "R" 97 "A" 342 + "R" 97 "A" 341 + "U" 0 "R" 98 + "R" 98 "A" 343 + "R" 98 "A" 345 + "R" 98 "A" 344 + "U" 0 "R" 99 + "R" 99 "A" 346 + "R" 99 "A" 348 + "R" 99 "A" 347 + "U" 0 "R" 100 + "R" 100 "A" 349 + "R" 100 "A" 351 + "R" 100 "A" 350 + "U" 0 "R" 101 + "R" 101 "A" 352 + "R" 101 "A" 354 + "R" 101 "A" 353 + "U" 0 "R" 102 + "R" 102 "A" 355 + "R" 102 "A" 357 + "R" 102 "A" 356 + "U" 0 "R" 103 + "R" 103 "A" 358 + "R" 103 "A" 360 + "R" 103 "A" 359 + "U" 0 "R" 104 + "R" 104 "A" 361 + "R" 104 "A" 363 + "R" 104 "A" 362 + "U" 0 "R" 105 + "R" 105 "A" 364 + "R" 105 "A" 366 + "R" 105 "A" 365 + "U" 0 "R" 106 + "R" 106 "A" 367 + "R" 106 "A" 369 + "R" 106 "A" 368 + "U" 0 "R" 107 + "R" 107 "A" 370 + "R" 107 "A" 372 + "R" 107 "A" 371 + "U" 0 "R" 108 + "R" 108 "A" 373 + "R" 108 "A" 375 + "R" 108 "A" 374 + "U" 0 "R" 109 + "R" 109 "A" 376 + "R" 109 "A" 378 + "R" 109 "A" 377 + "U" 0 "R" 110 + "R" 110 "A" 379 + "R" 110 "A" 381 + "R" 110 "A" 380 + "U" 0 "R" 111 + "R" 111 "A" 382 + "R" 111 "A" 384 + "R" 111 "A" 383 + "U" 0 "R" 112 + "R" 112 "A" 385 + "R" 112 "A" 387 + "R" 112 "A" 386 + "U" 0 "R" 113 + "R" 113 "A" 388 + "R" 113 "A" 390 + "R" 113 "A" 389 + "U" 0 "R" 114 + "R" 114 "A" 391 + "R" 114 "A" 393 + "R" 114 "A" 392 + "U" 0 "R" 115 + "R" 115 "A" 394 + "R" 115 "A" 396 + "R" 115 "A" 395 + "U" 0 "R" 116 + "R" 116 "A" 397 + "R" 116 "A" 399 + "R" 116 "A" 398 + "U" 0 "R" 117 + "R" 117 "A" 400 + "R" 117 "A" 402 + "R" 117 "A" 401 + "U" 0 "R" 118 + "R" 118 "A" 403 + "R" 118 "A" 405 + "R" 118 "A" 404 + "U" 0 "R" 119 + "R" 119 "A" 406 + "R" 119 "A" 408 + "R" 119 "A" 407 + "U" 0 "R" 120 + "R" 120 "A" 409 + "R" 120 "A" 411 + "R" 120 "A" 410 + "U" 0 "R" 121 + "R" 121 "A" 412 + "R" 121 "A" 414 + "R" 121 "A" 413 + "U" 0 "R" 122 + "R" 122 "A" 415 + "R" 122 "A" 417 + "R" 122 "A" 416 + "U" 0 "R" 123 + "R" 123 "A" 418 + "R" 123 "A" 420 + "R" 123 "A" 419 + "U" 0 "R" 124 + "R" 124 "A" 421 + "R" 124 "A" 423 + "R" 124 "A" 422 + "U" 0 "R" 125 + "R" 125 "A" 424 + "R" 125 "A" 426 + "R" 125 "A" 425 + "U" 0 "R" 126 + "R" 126 "A" 427 + "R" 126 "A" 429 + "R" 126 "A" 428 + "U" 0 "R" 127 + "R" 127 "A" 430 + "R" 127 "A" 432 + "R" 127 "A" 431 + "U" 0 "R" 128 + "R" 128 "A" 433 + "R" 128 "A" 435 + "R" 128 "A" 434 + "U" 0 "R" 129 + "R" 129 "A" 436 + "R" 129 "A" 438 + "R" 129 "A" 437 + "U" 0 "R" 130 + "R" 130 "A" 439 + "R" 130 "A" 441 + "R" 130 "A" 440 + "U" 0 "R" 131 + "R" 131 "A" 442 + "R" 131 "A" 444 + "R" 131 "A" 443 + "U" 0 "R" 132 + "R" 132 "A" 445 + "R" 132 "A" 447 + "R" 132 "A" 446 + "U" 0 "R" 133 + "R" 133 "A" 448 + "R" 133 "A" 450 + "R" 133 "A" 449 + "U" 0 "R" 134 + "R" 134 "A" 451 + "R" 134 "A" 453 + "R" 134 "A" 452 + "U" 0 "R" 135 + "R" 135 "A" 454 + "R" 135 "A" 456 + "R" 135 "A" 455 + "U" 0 "R" 136 + "R" 136 "A" 457 + "R" 136 "A" 459 + "R" 136 "A" 458 + "U" 0 "R" 137 + "R" 137 "A" 460 + "R" 137 "A" 462 + "R" 137 "A" 461 + "U" 0 "R" 138 + "R" 138 "A" 463 + "R" 138 "A" 465 + "R" 138 "A" 464 + "U" 0 "R" 139 + "R" 139 "A" 466 + "R" 139 "A" 468 + "R" 139 "A" 467 + "U" 0 "R" 140 + "R" 140 "A" 469 + "R" 140 "A" 471 + "R" 140 "A" 470 + "U" 0 "R" 141 + "R" 141 "A" 472 + "R" 141 "A" 474 + "R" 141 "A" 473 + "U" 0 "R" 142 + "R" 142 "A" 475 + "R" 142 "A" 477 + "R" 142 "A" 476 + "U" 0 "R" 143 + "R" 143 "A" 478 + "R" 143 "A" 480 + "R" 143 "A" 479 + "U" 0 "R" 144 + "R" 144 "A" 481 + "R" 144 "A" 483 + "R" 144 "A" 482 + "U" 0 "R" 145 + "R" 145 "A" 484 + "R" 145 "A" 486 + "R" 145 "A" 485 + "U" 0 "R" 146 + "R" 146 "A" 487 + "R" 146 "A" 489 + "R" 146 "A" 488 + "U" 0 "R" 147 + "R" 147 "A" 490 + "R" 147 "A" 492 + "R" 147 "A" 491 + "U" 0 "R" 148 + "R" 148 "A" 493 + "R" 148 "A" 495 + "R" 148 "A" 494 + "U" 0 "R" 149 + "R" 149 "A" 496 + "R" 149 "A" 498 + "R" 149 "A" 497 + "U" 0 "R" 150 + "R" 150 "A" 499 + "R" 150 "A" 501 + "R" 150 "A" 500 + "U" 0 "R" 151 + "R" 151 "A" 502 + "R" 151 "A" 504 + "R" 151 "A" 503 + "U" 0 "R" 152 + "R" 152 "A" 505 + "R" 152 "A" 507 + "R" 152 "A" 506 + "U" 0 "R" 153 + "R" 153 "A" 508 + "R" 153 "A" 510 + "R" 153 "A" 509 + "U" 0 "R" 154 + "R" 154 "A" 511 + "R" 154 "A" 513 + "R" 154 "A" 512 + "U" 0 "R" 155 + "R" 155 "A" 514 + "R" 155 "A" 516 + "R" 155 "A" 515 + "U" 0 "R" 156 + "R" 156 "A" 517 + "R" 156 "A" 519 + "R" 156 "A" 518 + "U" 0 "R" 157 + "R" 157 "A" 520 + "R" 157 "A" 522 + "R" 157 "A" 521 + "U" 0 "R" 158 + "R" 158 "A" 523 + "R" 158 "A" 525 + "R" 158 "A" 524 + "U" 0 "R" 159 + "R" 159 "A" 526 + "R" 159 "A" 528 + "R" 159 "A" 527 + "U" 0 "R" 160 + "R" 160 "A" 529 + "R" 160 "A" 531 + "R" 160 "A" 530 + "U" 0 "R" 161 + "R" 161 "A" 532 + "R" 161 "A" 534 + "R" 161 "A" 533 + "U" 0 "R" 162 + "R" 162 "A" 535 + "R" 162 "A" 537 + "R" 162 "A" 536 + "U" 0 "R" 163 + "R" 163 "A" 538 + "R" 163 "A" 540 + "R" 163 "A" 539 + "U" 0 "R" 164 + "R" 164 "A" 541 + "R" 164 "A" 543 + "R" 164 "A" 542 + "U" 0 "R" 165 + "R" 165 "A" 544 + "R" 165 "A" 546 + "R" 165 "A" 545 + "U" 0 "R" 166 + "R" 166 "A" 547 + "R" 166 "A" 549 + "R" 166 "A" 548 + "U" 0 "R" 167 + "R" 167 "A" 550 + "R" 167 "A" 552 + "R" 167 "A" 551 + "U" 0 "R" 168 + "R" 168 "A" 553 + "R" 168 "A" 555 + "R" 168 "A" 554 + "U" 0 "R" 169 + "R" 169 "A" 556 + "R" 169 "A" 558 + "R" 169 "A" 557 + "U" 0 "R" 170 + "R" 170 "A" 559 + "R" 170 "A" 561 + "R" 170 "A" 560 + "U" 0 "R" 171 + "R" 171 "A" 562 + "R" 171 "A" 564 + "R" 171 "A" 563 + "U" 0 "R" 172 + "R" 172 "A" 565 + "R" 172 "A" 567 + "R" 172 "A" 566 + "U" 0 "R" 173 + "R" 173 "A" 568 + "R" 173 "A" 570 + "R" 173 "A" 569 + "U" 0 "R" 174 + "R" 174 "A" 571 + "R" 174 "A" 573 + "R" 174 "A" 572 + "U" 0 "R" 175 + "R" 175 "A" 574 + "R" 175 "A" 576 + "R" 175 "A" 575 + "U" 0 "R" 176 + "R" 176 "A" 577 + "R" 176 "A" 579 + "R" 176 "A" 578 + "U" 0 "R" 177 + "R" 177 "A" 580 + "R" 177 "A" 582 + "R" 177 "A" 581 + "U" 0 "R" 178 + "R" 178 "A" 583 + "R" 178 "A" 585 + "R" 178 "A" 584 + "U" 0 "R" 179 + "R" 179 "A" 586 + "R" 179 "A" 588 + "R" 179 "A" 587 + "U" 0 "R" 180 + "R" 180 "A" 589 + "R" 180 "A" 591 + "R" 180 "A" 590 + "U" 0 "R" 181 + "R" 181 "A" 592 + "R" 181 "A" 594 + "R" 181 "A" 593 + "U" 0 "R" 182 + "R" 182 "A" 595 + "R" 182 "A" 597 + "R" 182 "A" 596 + "U" 0 "R" 183 + "R" 183 "A" 598 + "R" 183 "A" 600 + "R" 183 "A" 599 + "U" 0 "R" 184 + "R" 184 "A" 601 + "R" 184 "A" 603 + "R" 184 "A" 602 + "U" 0 "R" 185 + "R" 185 "A" 604 + "R" 185 "A" 606 + "R" 185 "A" 605 + "U" 0 "R" 186 + "R" 186 "A" 607 + "R" 186 "A" 609 + "R" 186 "A" 608 + "U" 0 "R" 187 + "R" 187 "A" 610 + "R" 187 "A" 612 + "R" 187 "A" 611 + "U" 0 "R" 188 + "R" 188 "A" 613 + "R" 188 "A" 615 + "R" 188 "A" 614 + "U" 0 "R" 189 + "R" 189 "A" 616 + "R" 189 "A" 618 + "R" 189 "A" 617 + "U" 0 "R" 190 + "R" 190 "A" 619 + "R" 190 "A" 621 + "R" 190 "A" 620 + "U" 0 "R" 191 + "R" 191 "A" 622 + "R" 191 "A" 624 + "R" 191 "A" 623 + "U" 0 "R" 192 + "R" 192 "A" 625 + "R" 192 "A" 627 + "R" 192 "A" 626 + "U" 0 "R" 193 + "R" 193 "A" 628 + "R" 193 "A" 630 + "R" 193 "A" 629 + "U" 0 "R" 194 + "R" 194 "A" 631 + "R" 194 "A" 633 + "R" 194 "A" 632 + "U" 0 "R" 195 + "R" 195 "A" 634 + "R" 195 "A" 636 + "R" 195 "A" 635 + "U" 0 "R" 196 + "R" 196 "A" 637 + "R" 196 "A" 639 + "R" 196 "A" 638 + "U" 0 "R" 197 + "R" 197 "A" 640 + "R" 197 "A" 642 + "R" 197 "A" 641 + "U" 0 "R" 198 + "R" 198 "A" 643 + "R" 198 "A" 645 + "R" 198 "A" 644 + "U" 0 "R" 199 + "R" 199 "A" 646 + "R" 199 "A" 648 + "R" 199 "A" 647 + "U" 0 "R" 200 + "R" 200 "A" 649 + "R" 200 "A" 651 + "R" 200 "A" 650 + "U" 0 "R" 201 + "R" 201 "A" 652 + "R" 201 "A" 654 + "R" 201 "A" 653 + "U" 0 "R" 202 + "R" 202 "A" 655 + "R" 202 "A" 657 + "R" 202 "A" 656 + "U" 0 "R" 203 + "R" 203 "A" 658 + "R" 203 "A" 660 + "R" 203 "A" 659 + "U" 0 "R" 204 + "R" 204 "A" 661 + "R" 204 "A" 663 + "R" 204 "A" 662 + "U" 0 "R" 205 + "R" 205 "A" 664 + "R" 205 "A" 666 + "R" 205 "A" 665 + "U" 0 "R" 206 + "R" 206 "A" 667 + "R" 206 "A" 669 + "R" 206 "A" 668 + "U" 0 "R" 207 + "R" 207 "A" 670 + "R" 207 "A" 672 + "R" 207 "A" 671 + "U" 0 "R" 208 + "R" 208 "A" 673 + "R" 208 "A" 675 + "R" 208 "A" 674 + "U" 0 "R" 209 + "R" 209 "A" 676 + "R" 209 "A" 678 + "R" 209 "A" 677 + "U" 0 "R" 210 + "R" 210 "A" 679 + "R" 210 "A" 681 + "R" 210 "A" 680 + "U" 0 "R" 211 + "R" 211 "A" 682 + "R" 211 "A" 684 + "R" 211 "A" 683 + "U" 0 "R" 212 + "R" 212 "A" 685 + "R" 212 "A" 687 + "R" 212 "A" 686 + "U" 0 "R" 213 + "R" 213 "A" 688 + "R" 213 "A" 690 + "R" 213 "A" 689 + "U" 0 "R" 214 + "R" 214 "A" 691 + "R" 214 "A" 693 + "R" 214 "A" 692 + "U" 0 "R" 215 + "R" 215 "A" 694 + "R" 215 "A" 696 + "R" 215 "A" 695 + "U" 0 "R" 216 + "R" 216 "A" 697 + "R" 216 "A" 699 + "R" 216 "A" 698 + "U" 0 "R" 217 + "R" 217 "A" 700 + "R" 217 "A" 702 + "R" 217 "A" 701 + "U" 0 "R" 218 + "R" 218 "A" 703 + "R" 218 "A" 705 + "R" 218 "A" 704 + "U" 0 "R" 219 + "R" 219 "A" 706 + "R" 219 "A" 708 + "R" 219 "A" 707 + "U" 0 "R" 220 + "R" 220 "A" 709 + "R" 220 "A" 711 + "R" 220 "A" 710 + "U" 0 "R" 221 + "R" 221 "A" 712 + "R" 221 "A" 714 + "R" 221 "A" 713 + "U" 0 "R" 222 + "R" 222 "A" 715 + "R" 222 "A" 717 + "R" 222 "A" 716 + "U" 0 "R" 223 + "R" 223 "A" 718 + "R" 223 "A" 720 + "R" 223 "A" 719 + "U" 0 "R" 224 + "R" 224 "A" 721 + "R" 224 "A" 723 + "R" 224 "A" 722 + "U" 0 "R" 225 + "R" 225 "A" 724 + "R" 225 "A" 726 + "R" 225 "A" 725 + "U" 0 "R" 226 + "R" 226 "A" 727 + "R" 226 "A" 729 + "R" 226 "A" 728 +!entry.ANTWAT20.unit.name single str + "" +!entry.ANTWAT20.unit.positions table dbl x dbl y dbl z + 6.287449 2.630904 7.541785 + 7.034449 3.444904 7.092785 + 7.920449 4.411904 6.528785 + 8.430449 3.964904 5.675785 + 7.363449 5.289904 6.200785 + 8.658449 4.691904 7.279785 + 5.517449 -4.632096 7.709785 + 4.549449 -5.289096 7.862785 + 3.360449 -6.060096 8.041785 + 2.750449 -5.750096 8.890785 + 2.850449 -6.147096 7.082785 + 3.808449 -7.029096 8.263785 + 5.968449 2.196904 3.878785 + 6.091449 1.057904 3.627785 + 6.258449 -0.392096 3.418785 + 6.172449 -0.989096 4.326785 + 5.478449 -0.749096 2.746785 + 7.271449 -0.459096 3.023785 + 7.318449 7.623904 1.161785 + 8.446449 7.810904 1.352785 + 9.854449 8.249904 1.520785 + 10.346449 7.639904 0.762785 + 9.907449 9.331904 1.402785 + 10.214449 7.984904 2.514785 + 6.499449 -7.029096 -9.712215 + 7.557449 -6.977096 -9.238215 + 8.838449 -6.853096 -8.616215 + 8.617449 -7.038096 -7.565215 + 9.422449 -7.720096 -8.925215 + 9.314449 -5.876096 -8.700215 + -4.560551 -8.447096 -3.222215 + -5.612551 -8.174096 -3.083215 + -7.056551 -7.887096 -2.993215 + -7.362551 -8.362096 -3.924215 + -7.439551 -8.404096 -2.113215 + -7.385551 -6.858096 -3.135215 + 2.443449 3.415904 9.284785 + 3.214449 4.221904 9.129785 + 4.173449 5.283904 9.074785 + 3.662449 6.224904 8.870785 + 4.896449 5.355904 9.887785 + 4.699449 5.244904 8.120785 + -7.103551 8.041904 -5.176215 + -6.820551 7.214904 -4.434215 + -6.442551 6.148904 -3.520215 + -5.379551 6.275904 -3.315215 + -7.021551 6.243904 -2.601215 + -6.582551 5.179904 -3.999215 + -5.143551 5.624904 -7.075215 + -5.120551 6.241904 -8.041215 + -5.187551 7.136904 -9.176215 + -4.509551 6.858904 -9.983215 + -6.173551 7.071904 -9.634215 + -5.004551 8.140904 -8.793215 + -7.787551 3.719904 2.646785 + -8.079551 4.306904 3.650785 + -8.343551 5.075904 4.828785 + -9.059551 4.532904 5.444785 + -7.453551 5.280904 5.423785 + -8.838551 6.005904 4.548785 + -8.716551 -3.219096 -7.377215 + -9.096551 -2.226096 -6.932215 + -9.435551 -0.965096 -6.200215 + -10.466551 -0.675096 -6.407215 + -9.212551 -0.932096 -5.133215 + -8.761551 -0.249096 -6.670215 + 4.339449 -0.504096 8.106785 + 3.821449 0.175904 7.311785 + 3.183449 1.042904 6.321785 + 3.541449 2.071904 6.357785 + 3.472449 0.625904 5.356785 + 2.100449 1.008904 6.443785 + 6.017449 1.730904 -6.935215 + 5.013449 1.420904 -7.368215 + 3.752449 1.071904 -7.997215 + 3.942449 0.610904 -8.966215 + 3.115449 0.509904 -7.313215 + 3.258449 2.006904 -8.259215 + 2.212449 -3.267096 5.803785 + 1.598449 -2.559096 6.452785 + 0.850449 -1.675096 7.322785 + 0.009449 -2.208096 7.764785 + 1.552449 -1.467096 8.129785 + 0.546449 -0.745096 6.840785 + 2.650449 -2.906096 -8.655215 + 3.630449 -3.545096 -8.553215 + 4.817449 -4.357096 -8.429215 + 5.178449 -4.264096 -7.405215 + 4.539449 -5.390096 -8.636215 + 5.468449 -3.923096 -9.189215 + 3.010449 -6.977096 -6.543215 + 1.901449 -6.736096 -6.798215 + 0.502449 -6.546096 -7.170215 + 0.534449 -6.493096 -8.259215 + -0.177551 -7.333096 -6.845215 + 0.079449 -5.648096 -6.721215 + 0.706449 10.259904 -9.890215 + 0.932449 9.107904 -9.742215 + 1.246449 7.676904 -9.599215 + 0.670449 7.035904 -10.266215 + 2.318449 7.634904 -9.788215 + 1.054449 7.410904 -8.559215 + 2.665449 2.101904 2.855785 + 3.189449 1.925904 2.074785 + 2.904449 2.992904 3.108785 + 9.703449 -3.756096 4.944785 + 10.443449 -4.299096 4.673785 + 8.973449 -4.370096 5.027785 + -5.809551 -0.663096 1.113785 + -5.570551 -1.590096 1.104785 + -6.309551 -0.552096 1.921785 + -6.513551 9.193904 -0.593215 + -7.440551 9.170904 -0.829215 + -6.218551 8.287904 -0.694215 + -7.029551 -1.204096 -3.860215 + -7.155551 -2.113096 -4.134215 + -6.602551 -0.786096 -4.608215 + -5.359551 7.114904 5.956785 + -5.751551 7.503904 6.738785 + -4.532551 7.583904 5.845785 + -9.019551 -0.386096 -1.954215 + -8.966551 -1.045096 -1.262215 + -8.289551 -0.593096 -2.539215 + -3.146551 -7.559096 -8.061215 + -3.101551 -6.879096 -7.388215 + -2.681551 -8.304096 -7.681215 + -3.535551 3.396904 -6.544215 + -2.844551 3.915904 -6.956215 + -4.327551 3.922904 -6.655215 + -0.158551 -5.816096 8.138785 + 0.118449 -5.135096 8.751785 + -0.631551 -6.448096 8.680785 + 1.856449 -0.412096 2.889785 + 0.928449 -0.265096 3.073785 + 2.220449 0.466904 2.778785 + -0.342551 7.728904 1.517785 + -1.079551 7.121904 1.451785 + -0.351551 8.206904 0.687785 + 2.781449 5.430904 -6.902215 + 3.549449 5.834904 -7.305215 + 2.473449 6.079904 -6.270215 + 1.202449 -0.634096 -2.869215 + 1.241449 -0.445096 -1.931215 + 2.089449 -0.916096 -3.093215 + -4.405551 -5.314096 5.086785 + -4.672551 -6.230096 5.166785 + -3.818551 -5.301096 4.330785 + -7.096551 -4.944096 -0.407215 + -6.552551 -5.698096 -0.181215 + -6.731551 -4.623096 -1.231215 + -5.090551 -7.717096 9.228785 + -4.396551 -7.578096 9.872785 + -5.073551 -6.930096 8.683785 + -0.397551 1.447904 0.120785 + -0.462551 1.827904 -0.755215 + 0.405449 1.819904 0.484785 + -3.305551 -6.028096 -5.942215 + -2.973551 -6.199096 -5.061215 + -4.036551 -5.424096 -5.810215 + 5.220449 -1.349096 -1.304215 + 5.846449 -0.661096 -1.079215 + 4.982449 -1.741096 -0.464215 + 9.065449 3.126904 -1.565215 + 8.254449 3.245904 -2.061215 + 8.777449 2.809904 -0.709215 + -9.644551 6.480904 8.635785 + -8.951551 5.823904 8.564785 + -9.599551 6.779904 9.543785 + 0.910449 3.606904 -7.768215 + 1.562449 4.217904 -7.424215 + 1.270449 3.319904 -8.607215 + 7.295449 7.838904 -1.571215 + 7.477449 8.775904 -1.500215 + 6.955449 7.595904 -0.709215 + -3.415551 6.856904 -4.681215 + -3.417551 7.813904 -4.704215 + -4.081551 6.600904 -5.319215 + -3.053551 -10.387096 -4.787215 + -2.423551 -10.071096 -5.434215 + -3.468551 -9.593096 -4.449215 + -0.821551 9.690904 3.411785 + -1.451551 9.371904 4.058785 + -0.764551 8.986904 2.765785 + 3.094449 -2.979096 2.406785 + 2.828449 -2.136096 2.773785 + 2.528449 -3.098096 1.643785 + -3.617551 0.575904 -7.080215 + -3.305551 1.416904 -6.746215 + -3.165551 0.467904 -7.917215 + 1.665449 -0.703096 -0.207215 + 2.254449 -1.392096 0.101785 + 0.909449 -0.754096 0.377785 + -0.024551 -6.886096 5.657785 + -0.297551 -6.532096 6.503785 + 0.155449 -6.114096 5.121785 + 5.274449 6.437904 -7.266215 + 5.877449 5.693904 -7.266215 + 5.771449 7.148904 -6.863215 + 0.787449 6.761904 -2.166215 + 0.035449 7.349904 -2.094215 + 1.339449 6.985904 -1.416215 + -3.099551 -1.870096 -5.342215 + -3.050551 -1.053096 -5.838215 + -2.713551 -1.658096 -4.492215 + 5.422449 -4.567096 0.980785 + 4.912449 -4.036096 1.591785 + 6.316449 -4.237096 1.064785 + 3.270449 -7.639096 -1.138215 + 3.474449 -7.725096 -0.207215 + 2.371449 -7.957096 -1.217215 + 1.185449 5.294904 5.339785 + 0.642449 5.053904 4.589785 + 2.034449 4.891904 5.159785 + -0.280551 -3.233096 -2.805215 + -0.490551 -2.994096 -3.708215 + 0.297449 -2.532096 -2.501215 + 2.762449 7.411904 -0.186215 + 2.687449 8.128904 0.442785 + 3.565449 6.954904 0.064785 + 3.957449 -8.204096 3.844785 + 4.043449 -7.266096 3.674785 + 3.097449 -8.294096 4.257785 + -3.199551 8.800904 6.649785 + -3.952551 9.038904 7.190785 + -2.618551 9.558904 6.701785 + -7.658551 -4.154096 -3.854215 + -8.307551 -4.458096 -4.489215 + -6.819551 -4.246096 -4.305215 + -3.842551 -0.282096 -0.920215 + -4.787551 -0.414096 -0.848215 + -3.734551 0.668904 -0.940215 + 10.216449 5.070904 -5.038215 + 9.410449 4.635904 -5.315215 + 9.956449 5.600904 -4.284215 + -0.395551 -3.577096 -9.811215 + 0.480449 -3.371096 -9.483215 + -0.966551 -3.470096 -9.050215 + 8.242449 -0.705096 -2.356215 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+ -2.587551 -8.655096 -0.583215 + -9.075551 8.547904 -1.382215 + -9.787551 8.464904 -2.017215 + -9.019551 7.685904 -0.971215 + -8.015551 -6.005096 4.908785 + -7.371551 -5.309096 4.772785 + -7.984551 -6.180096 5.848785 + 6.658449 -1.468096 -6.608215 + 6.903449 -2.394096 -6.598215 + 6.589449 -1.249096 -7.537215 + 0.177449 -0.531096 -8.094215 + 0.965449 -1.073096 -8.075215 + 0.005449 -0.326096 -7.175215 + 4.280449 6.701904 5.851785 + 3.713449 7.417904 5.564785 + 4.748449 7.055904 6.608785 + 7.627449 -8.464096 1.815785 + 7.676449 -7.855096 2.552785 + 8.486449 -8.403096 1.397785 + -5.224551 -6.734096 0.552785 + -4.390551 -6.319096 0.330785 + -5.091551 -7.080096 1.435785 + -8.941551 8.869904 7.783785 + -8.941551 9.398904 8.581785 + -9.087551 7.974904 8.088785 + -4.693551 -1.781096 -9.841215 + -3.836551 -1.386096 -9.679215 + -5.294551 -1.038096 -9.894215 + -2.222551 3.466904 4.412785 + -2.928551 4.112904 4.378785 + -1.450551 3.939904 4.100785 + -3.615551 -1.894096 3.911785 + -3.190551 -2.742096 4.040785 + -3.820551 -1.868096 2.976785 +!entry.ANTWAT20.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x + 1 3 0 0 0 0 + 7 9 0 0 0 0 + 13 15 0 0 0 0 + 19 21 0 0 0 0 + 25 27 0 0 0 0 + 31 33 0 0 0 0 + 37 39 0 0 0 0 + 43 45 0 0 0 0 + 49 51 0 0 0 0 + 55 57 0 0 0 0 + 61 63 0 0 0 0 + 67 69 0 0 0 0 + 73 75 0 0 0 0 + 79 81 0 0 0 0 + 85 87 0 0 0 0 + 91 93 0 0 0 0 + 97 99 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 +!entry.ANTWAT20.unit.residues table str name int seq int childseq int startatomx str restype int imagingx + "ANT" 1 7 1 "?" 0 + "ANT" 2 7 7 "?" 0 + "ANT" 3 7 13 "?" 0 + "ANT" 4 7 19 "?" 0 + "ANT" 5 7 25 "?" 0 + "ANT" 6 7 31 "?" 0 + "ANT" 7 7 37 "?" 0 + "ANT" 8 7 43 "?" 0 + "ANT" 9 7 49 "?" 0 + "ANT" 10 7 55 "?" 0 + "ANT" 11 7 61 "?" 0 + "ANT" 12 7 67 "?" 0 + "ANT" 13 7 73 "?" 0 + "ANT" 14 7 79 "?" 0 + "ANT" 15 7 85 "?" 0 + "ANT" 16 7 91 "?" 0 + "ANT" 17 7 97 "?" 0 + "WAT" 18 4 103 "w" 103 + "WAT" 19 4 106 "w" 106 + "WAT" 20 4 109 "w" 109 + "WAT" 21 4 112 "w" 112 + "WAT" 22 4 115 "w" 115 + "WAT" 23 4 118 "w" 118 + "WAT" 24 4 121 "w" 121 + "WAT" 25 4 124 "w" 124 + "WAT" 26 4 127 "w" 127 + "WAT" 27 4 130 "w" 130 + "WAT" 28 4 133 "w" 133 + "WAT" 29 4 136 "w" 136 + "WAT" 30 4 139 "w" 139 + "WAT" 31 4 142 "w" 142 + "WAT" 32 4 145 "w" 145 + "WAT" 33 4 148 "w" 148 + "WAT" 34 4 151 "w" 151 + "WAT" 35 4 154 "w" 154 + "WAT" 36 4 157 "w" 157 + "WAT" 37 4 160 "w" 160 + "WAT" 38 4 163 "w" 163 + "WAT" 39 4 166 "w" 166 + "WAT" 40 4 169 "w" 169 + "WAT" 41 4 172 "w" 172 + "WAT" 42 4 175 "w" 175 + "WAT" 43 4 178 "w" 178 + "WAT" 44 4 181 "w" 181 + "WAT" 45 4 184 "w" 184 + "WAT" 46 4 187 "w" 187 + "WAT" 47 4 190 "w" 190 + "WAT" 48 4 193 "w" 193 + "WAT" 49 4 196 "w" 196 + "WAT" 50 4 199 "w" 199 + "WAT" 51 4 202 "w" 202 + "WAT" 52 4 205 "w" 205 + "WAT" 53 4 208 "w" 208 + "WAT" 54 4 211 "w" 211 + "WAT" 55 4 214 "w" 214 + "WAT" 56 4 217 "w" 217 + "WAT" 57 4 220 "w" 220 + "WAT" 58 4 223 "w" 223 + "WAT" 59 4 226 "w" 226 + "WAT" 60 4 229 "w" 229 + "WAT" 61 4 232 "w" 232 + "WAT" 62 4 235 "w" 235 + "WAT" 63 4 238 "w" 238 + "WAT" 64 4 241 "w" 241 + "WAT" 65 4 244 "w" 244 + "WAT" 66 4 247 "w" 247 + "WAT" 67 4 250 "w" 250 + "WAT" 68 4 253 "w" 253 + "WAT" 69 4 256 "w" 256 + "WAT" 70 4 259 "w" 259 + "WAT" 71 4 262 "w" 262 + "WAT" 72 4 265 "w" 265 + "WAT" 73 4 268 "w" 268 + "WAT" 74 4 271 "w" 271 + "WAT" 75 4 274 "w" 274 + "WAT" 76 4 277 "w" 277 + "WAT" 77 4 280 "w" 280 + "WAT" 78 4 283 "w" 283 + "WAT" 79 4 286 "w" 286 + "WAT" 80 4 289 "w" 289 + "WAT" 81 4 292 "w" 292 + "WAT" 82 4 295 "w" 295 + "WAT" 83 4 298 "w" 298 + "WAT" 84 4 301 "w" 301 + "WAT" 85 4 304 "w" 304 + "WAT" 86 4 307 "w" 307 + "WAT" 87 4 310 "w" 310 + "WAT" 88 4 313 "w" 313 + "WAT" 89 4 316 "w" 316 + "WAT" 90 4 319 "w" 319 + "WAT" 91 4 322 "w" 322 + "WAT" 92 4 325 "w" 325 + "WAT" 93 4 328 "w" 328 + "WAT" 94 4 331 "w" 331 + "WAT" 95 4 334 "w" 334 + "WAT" 96 4 337 "w" 337 + "WAT" 97 4 340 "w" 340 + "WAT" 98 4 343 "w" 343 + "WAT" 99 4 346 "w" 346 + "WAT" 100 4 349 "w" 349 + "WAT" 101 4 352 "w" 352 + "WAT" 102 4 355 "w" 355 + "WAT" 103 4 358 "w" 358 + "WAT" 104 4 361 "w" 361 + "WAT" 105 4 364 "w" 364 + "WAT" 106 4 367 "w" 367 + "WAT" 107 4 370 "w" 370 + "WAT" 108 4 373 "w" 373 + "WAT" 109 4 376 "w" 376 + "WAT" 110 4 379 "w" 379 + "WAT" 111 4 382 "w" 382 + "WAT" 112 4 385 "w" 385 + "WAT" 113 4 388 "w" 388 + "WAT" 114 4 391 "w" 391 + "WAT" 115 4 394 "w" 394 + "WAT" 116 4 397 "w" 397 + "WAT" 117 4 400 "w" 400 + "WAT" 118 4 403 "w" 403 + "WAT" 119 4 406 "w" 406 + "WAT" 120 4 409 "w" 409 + "WAT" 121 4 412 "w" 412 + "WAT" 122 4 415 "w" 415 + "WAT" 123 4 418 "w" 418 + "WAT" 124 4 421 "w" 421 + "WAT" 125 4 424 "w" 424 + "WAT" 126 4 427 "w" 427 + "WAT" 127 4 430 "w" 430 + "WAT" 128 4 433 "w" 433 + "WAT" 129 4 436 "w" 436 + "WAT" 130 4 439 "w" 439 + "WAT" 131 4 442 "w" 442 + "WAT" 132 4 445 "w" 445 + "WAT" 133 4 448 "w" 448 + "WAT" 134 4 451 "w" 451 + "WAT" 135 4 454 "w" 454 + "WAT" 136 4 457 "w" 457 + "WAT" 137 4 460 "w" 460 + "WAT" 138 4 463 "w" 463 + "WAT" 139 4 466 "w" 466 + "WAT" 140 4 469 "w" 469 + "WAT" 141 4 472 "w" 472 + "WAT" 142 4 475 "w" 475 + "WAT" 143 4 478 "w" 478 + "WAT" 144 4 481 "w" 481 + "WAT" 145 4 484 "w" 484 + "WAT" 146 4 487 "w" 487 + "WAT" 147 4 490 "w" 490 + "WAT" 148 4 493 "w" 493 + "WAT" 149 4 496 "w" 496 + "WAT" 150 4 499 "w" 499 + "WAT" 151 4 502 "w" 502 + "WAT" 152 4 505 "w" 505 + "WAT" 153 4 508 "w" 508 + "WAT" 154 4 511 "w" 511 + "WAT" 155 4 514 "w" 514 + "WAT" 156 4 517 "w" 517 + "WAT" 157 4 520 "w" 520 + "WAT" 158 4 523 "w" 523 + "WAT" 159 4 526 "w" 526 + "WAT" 160 4 529 "w" 529 + "WAT" 161 4 532 "w" 532 + "WAT" 162 4 535 "w" 535 + "WAT" 163 4 538 "w" 538 + "WAT" 164 4 541 "w" 541 + "WAT" 165 4 544 "w" 544 + "WAT" 166 4 547 "w" 547 + "WAT" 167 4 550 "w" 550 + "WAT" 168 4 553 "w" 553 + "WAT" 169 4 556 "w" 556 + "WAT" 170 4 559 "w" 559 + "WAT" 171 4 562 "w" 562 + "WAT" 172 4 565 "w" 565 + "WAT" 173 4 568 "w" 568 + "WAT" 174 4 571 "w" 571 + "WAT" 175 4 574 "w" 574 + "WAT" 176 4 577 "w" 577 + "WAT" 177 4 580 "w" 580 + "WAT" 178 4 583 "w" 583 + "WAT" 179 4 586 "w" 586 + "WAT" 180 4 589 "w" 589 + "WAT" 181 4 592 "w" 592 + "WAT" 182 4 595 "w" 595 + "WAT" 183 4 598 "w" 598 + "WAT" 184 4 601 "w" 601 + "WAT" 185 4 604 "w" 604 + "WAT" 186 4 607 "w" 607 + "WAT" 187 4 610 "w" 610 + "WAT" 188 4 613 "w" 613 + "WAT" 189 4 616 "w" 616 + "WAT" 190 4 619 "w" 619 + "WAT" 191 4 622 "w" 622 + "WAT" 192 4 625 "w" 625 + "WAT" 193 4 628 "w" 628 + "WAT" 194 4 631 "w" 631 + "WAT" 195 4 634 "w" 634 + "WAT" 196 4 637 "w" 637 + "WAT" 197 4 640 "w" 640 + "WAT" 198 4 643 "w" 643 + "WAT" 199 4 646 "w" 646 + "WAT" 200 4 649 "w" 649 + "WAT" 201 4 652 "w" 652 + "WAT" 202 4 655 "w" 655 + "WAT" 203 4 658 "w" 658 + "WAT" 204 4 661 "w" 661 + "WAT" 205 4 664 "w" 664 + "WAT" 206 4 667 "w" 667 + "WAT" 207 4 670 "w" 670 + "WAT" 208 4 673 "w" 673 + "WAT" 209 4 676 "w" 676 + "WAT" 210 4 679 "w" 679 + "WAT" 211 4 682 "w" 682 + "WAT" 212 4 685 "w" 685 + "WAT" 213 4 688 "w" 688 + "WAT" 214 4 691 "w" 691 + "WAT" 215 4 694 "w" 694 + "WAT" 216 4 697 "w" 697 + "WAT" 217 4 700 "w" 700 + "WAT" 218 4 703 "w" 703 + "WAT" 219 4 706 "w" 706 + "WAT" 220 4 709 "w" 709 + "WAT" 221 4 712 "w" 712 + "WAT" 222 4 715 "w" 715 + "WAT" 223 4 718 "w" 718 + "WAT" 224 4 721 "w" 721 + "WAT" 225 4 724 "w" 724 + "WAT" 226 4 727 "w" 727 +!entry.ANTWAT20.unit.residuesPdbSequenceNumber array int + 1 + 2 + 3 + 4 + 5 + 6 + 7 + 8 + 9 + 10 + 11 + 12 + 13 + 14 + 15 + 16 + 17 + 18 + 19 + 20 + 21 + 22 + 23 + 24 + 25 + 26 + 27 + 28 + 29 + 30 + 31 + 32 + 33 + 34 + 35 + 36 + 37 + 38 + 39 + 40 + 41 + 42 + 43 + 44 + 45 + 46 + 47 + 48 + 49 + 50 + 51 + 52 + 53 + 54 + 55 + 56 + 57 + 58 + 59 + 60 + 61 + 62 + 63 + 64 + 65 + 66 + 67 + 68 + 69 + 70 + 71 + 72 + 73 + 74 + 75 + 76 + 77 + 78 + 79 + 80 + 81 + 82 + 83 + 84 + 85 + 86 + 87 + 88 + 89 + 90 + 91 + 92 + 93 + 94 + 95 + 96 + 97 + 98 + 99 + 100 + 101 + 102 + 103 + 104 + 105 + 106 + 107 + 108 + 109 + 110 + 111 + 112 + 113 + 114 + 115 + 116 + 117 + 118 + 119 + 120 + 121 + 122 + 123 + 124 + 125 + 126 + 127 + 128 + 129 + 130 + 131 + 132 + 133 + 134 + 135 + 136 + 137 + 138 + 139 + 140 + 141 + 142 + 143 + 144 + 145 + 146 + 147 + 148 + 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+!entry.ANTparms.parm.atoms table str type dbl mass dbl e dbl r int element int hybrid str desc dbl polar + "YN" 14.010000 0.170000 1.824000 -1 0 "" -1.000000 + "YC" 12.010000 0.086000 1.908000 -1 0 "" -1.000000 +!entry.ANTparms.parm.bonds table str type1 str type2 dbl kb dbl r0 str desc + "YC" "YN" 600.000000 1.150000 "" + "CT" "YC" 400.000000 1.458000 "" +!entry.ANTparms.parm.torsionOrders array str + "0123" +!entry.ANTparms.parm.torsions table str type1 str type2 str type3 str type4 int type dbl kp int n dbl p0 int scee int scnb str desc + "?" "CT" "YC" "?" 0 0.0 1 0.0 1.2 2.0 "" +!entry.WAT.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg + "O" "OW" 0 1 131072 3 8 -0.834000 + "H1" "HW" 0 1 131072 1 1 0.417000 + "H2" "HW" 0 1 131072 2 1 0.417000 +!entry.WAT.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg + "O" "OW" 0 -1 0.0 + "H1" "HW" 0 -1 0.0 + "H2" "HW" 0 -1 0.0 +!entry.WAT.unit.boundbox array dbl + -1.000000 + 0.0 + 0.0 + 0.0 + 0.0 +!entry.WAT.unit.childsequence single int + 2 +!entry.WAT.unit.connect array int + 0 + 0 +!entry.WAT.unit.connectivity table int atom1x int atom2x int flags + 2 3 1 + 1 2 1 + 1 3 1 +!entry.WAT.unit.hierarchy table str abovetype int abovex str belowtype int belowx + "U" 0 "R" 1 + "R" 1 "A" 2 + "R" 1 "A" 3 + "R" 1 "A" 1 +!entry.WAT.unit.name single str + "TP3" +!entry.WAT.unit.positions table dbl x dbl y dbl z + 0.0 0.0 0.0 + 0.957200 0.0 0.0 + -0.239988 0.926627 0.0 +!entry.WAT.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x + 0 0 0 0 0 0 +!entry.WAT.unit.residues table str name int seq int childseq int startatomx str restype int imagingx + "WAT" 1 4 1 "w" 1 +!entry.WAT.unit.residuesPdbSequenceNumber array int + 0 +!entry.WAT.unit.solventcap array dbl + -1.000000 + 0.0 + 0.0 + 0.0 + 0.0 +!entry.WAT.unit.velocities table dbl x dbl y dbl z + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 diff --git a/data/solvents/ETAWAT20.off b/data/solvents/ETAWAT20.off new file mode 100644 index 0000000..8250875 --- /dev/null +++ b/data/solvents/ETAWAT20.off @@ -0,0 +1,5734 @@ +!!index array str + "ETA" + "ETAWAT20" + "WAT" +!entry.ETA.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg + "C1" "CT" 0 1 131072 1 6 -0.250200 + "C2" "CT" 0 1 131072 2 6 0.519300 + "O1" "OH" 0 1 131072 3 8 -0.711400 + "H1" "HO" 0 1 131072 4 1 0.414700 + "H2" "H1" 0 1 131072 5 1 -0.082200 + "H3" "H1" 0 1 131072 6 1 -0.082200 + "H4" "HC" 0 1 131072 7 1 0.064000 + "H5" "HC" 0 1 131072 8 1 0.064000 + "H6" "HC" 0 1 131072 9 1 0.064000 +!entry.ETA.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg + "C1" "CT" 0 -1 0.0 + "C2" "CT" 0 -1 0.0 + "O1" "OH" 0 -1 0.0 + "H1" "HO" 0 -1 0.0 + "H2" "H1" 0 -1 0.0 + "H3" "H1" 0 -1 0.0 + "H4" "HC" 0 -1 0.0 + "H5" "HC" 0 -1 0.0 + "H6" "HC" 0 -1 0.0 +!entry.ETA.unit.boundbox array dbl + -1.000000 + 0.0 + 0.0 + 0.0 + 0.0 +!entry.ETA.unit.childsequence single int + 2 +!entry.ETA.unit.connect array int + 0 + 0 +!entry.ETA.unit.connectivity table int atom1x int atom2x int flags + 1 2 1 + 1 7 1 + 1 8 1 + 1 9 1 + 2 3 1 + 2 5 1 + 2 6 1 + 3 4 1 +!entry.ETA.unit.hierarchy table str abovetype int abovex str belowtype int belowx + "U" 0 "R" 1 + "R" 1 "A" 1 + "R" 1 "A" 2 + "R" 1 "A" 3 + "R" 1 "A" 4 + "R" 1 "A" 5 + "R" 1 "A" 6 + "R" 1 "A" 7 + "R" 1 "A" 8 + "R" 1 "A" 9 +!entry.ETA.unit.name single str + "Ethanol" +!entry.ETA.unit.positions table dbl x dbl y dbl z + 1.218000 -0.218000 0.0 + -0.092000 0.543000 0.0 + -1.139000 -0.394000 0.0 + -1.970000 0.058000 0.0 + -0.153000 1.184000 -0.878000 + -0.153000 1.184000 0.878000 + 1.286000 -0.849000 -0.879000 + 1.286000 -0.849000 0.879000 + 2.059000 0.469000 0.0 +!entry.ETA.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x + 0 0 0 0 0 0 +!entry.ETA.unit.residues table str name int seq int childseq int startatomx str restype int imagingx + "ETA" 1 10 1 "?" 0 +!entry.ETA.unit.residuesPdbSequenceNumber array int + 0 +!entry.ETA.unit.solventcap array dbl + -1.000000 + 0.0 + 0.0 + 0.0 + 0.0 +!entry.ETA.unit.velocities table dbl x dbl y dbl z + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 +!entry.ETAWAT20.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg + "C1" "CT" 0 1 131072 1 6 -0.250200 + "C2" "CT" 0 1 131072 2 6 0.519300 + "O1" "OH" 0 1 131072 3 8 -0.711400 + "H1" "HO" 0 1 131072 4 1 0.414700 + "H2" "H1" 0 1 131072 5 1 -0.082200 + "H3" "H1" 0 1 131072 6 1 -0.082200 + "H4" "HC" 0 1 131072 7 1 0.064000 + "H5" "HC" 0 1 131072 8 1 0.064000 + "H6" "HC" 0 1 131072 9 1 0.064000 + "C1" "CT" 0 2 131072 1 6 -0.250200 + "C2" "CT" 0 2 131072 2 6 0.519300 + "O1" "OH" 0 2 131072 3 8 -0.711400 + "H1" "HO" 0 2 131072 4 1 0.414700 + "H2" "H1" 0 2 131072 5 1 -0.082200 + "H3" "H1" 0 2 131072 6 1 -0.082200 + "H4" "HC" 0 2 131072 7 1 0.064000 + "H5" "HC" 0 2 131072 8 1 0.064000 + "H6" "HC" 0 2 131072 9 1 0.064000 + "C1" "CT" 0 3 131072 1 6 -0.250200 + "C2" "CT" 0 3 131072 2 6 0.519300 + "O1" "OH" 0 3 131072 3 8 -0.711400 + "H1" "HO" 0 3 131072 4 1 0.414700 + "H2" "H1" 0 3 131072 5 1 -0.082200 + "H3" "H1" 0 3 131072 6 1 -0.082200 + "H4" "HC" 0 3 131072 7 1 0.064000 + "H5" "HC" 0 3 131072 8 1 0.064000 + "H6" "HC" 0 3 131072 9 1 0.064000 + "C1" "CT" 0 4 131072 1 6 -0.250200 + "C2" "CT" 0 4 131072 2 6 0.519300 + "O1" "OH" 0 4 131072 3 8 -0.711400 + "H1" "HO" 0 4 131072 4 1 0.414700 + "H2" "H1" 0 4 131072 5 1 -0.082200 + "H3" "H1" 0 4 131072 6 1 -0.082200 + "H4" "HC" 0 4 131072 7 1 0.064000 + "H5" "HC" 0 4 131072 8 1 0.064000 + "H6" "HC" 0 4 131072 9 1 0.064000 + "C1" "CT" 0 5 131072 1 6 -0.250200 + "C2" "CT" 0 5 131072 2 6 0.519300 + "O1" "OH" 0 5 131072 3 8 -0.711400 + "H1" "HO" 0 5 131072 4 1 0.414700 + "H2" "H1" 0 5 131072 5 1 -0.082200 + "H3" "H1" 0 5 131072 6 1 -0.082200 + "H4" "HC" 0 5 131072 7 1 0.064000 + "H5" "HC" 0 5 131072 8 1 0.064000 + "H6" "HC" 0 5 131072 9 1 0.064000 + "C1" "CT" 0 6 131072 1 6 -0.250200 + "C2" "CT" 0 6 131072 2 6 0.519300 + "O1" "OH" 0 6 131072 3 8 -0.711400 + "H1" "HO" 0 6 131072 4 1 0.414700 + "H2" "H1" 0 6 131072 5 1 -0.082200 + "H3" "H1" 0 6 131072 6 1 -0.082200 + "H4" "HC" 0 6 131072 7 1 0.064000 + "H5" "HC" 0 6 131072 8 1 0.064000 + "H6" "HC" 0 6 131072 9 1 0.064000 + "C1" "CT" 0 7 131072 1 6 -0.250200 + "C2" "CT" 0 7 131072 2 6 0.519300 + "O1" "OH" 0 7 131072 3 8 -0.711400 + "H1" "HO" 0 7 131072 4 1 0.414700 + "H2" "H1" 0 7 131072 5 1 -0.082200 + "H3" "H1" 0 7 131072 6 1 -0.082200 + "H4" "HC" 0 7 131072 7 1 0.064000 + "H5" "HC" 0 7 131072 8 1 0.064000 + "H6" "HC" 0 7 131072 9 1 0.064000 + "C1" "CT" 0 8 131072 1 6 -0.250200 + "C2" "CT" 0 8 131072 2 6 0.519300 + "O1" "OH" 0 8 131072 3 8 -0.711400 + "H1" "HO" 0 8 131072 4 1 0.414700 + "H2" "H1" 0 8 131072 5 1 -0.082200 + "H3" "H1" 0 8 131072 6 1 -0.082200 + "H4" "HC" 0 8 131072 7 1 0.064000 + "H5" "HC" 0 8 131072 8 1 0.064000 + "H6" "HC" 0 8 131072 9 1 0.064000 + "C1" "CT" 0 9 131072 1 6 -0.250200 + "C2" "CT" 0 9 131072 2 6 0.519300 + "O1" "OH" 0 9 131072 3 8 -0.711400 + "H1" "HO" 0 9 131072 4 1 0.414700 + "H2" "H1" 0 9 131072 5 1 -0.082200 + "H3" "H1" 0 9 131072 6 1 -0.082200 + "H4" "HC" 0 9 131072 7 1 0.064000 + "H5" "HC" 0 9 131072 8 1 0.064000 + "H6" "HC" 0 9 131072 9 1 0.064000 + "C1" "CT" 0 10 131072 1 6 -0.250200 + "C2" "CT" 0 10 131072 2 6 0.519300 + "O1" "OH" 0 10 131072 3 8 -0.711400 + "H1" "HO" 0 10 131072 4 1 0.414700 + "H2" "H1" 0 10 131072 5 1 -0.082200 + "H3" "H1" 0 10 131072 6 1 -0.082200 + "H4" "HC" 0 10 131072 7 1 0.064000 + "H5" "HC" 0 10 131072 8 1 0.064000 + "H6" "HC" 0 10 131072 9 1 0.064000 + "C1" "CT" 0 11 131072 1 6 -0.250200 + "C2" "CT" 0 11 131072 2 6 0.519300 + "O1" "OH" 0 11 131072 3 8 -0.711400 + "H1" "HO" 0 11 131072 4 1 0.414700 + "H2" "H1" 0 11 131072 5 1 -0.082200 + "H3" "H1" 0 11 131072 6 1 -0.082200 + "H4" "HC" 0 11 131072 7 1 0.064000 + "H5" "HC" 0 11 131072 8 1 0.064000 + "H6" "HC" 0 11 131072 9 1 0.064000 + "C1" "CT" 0 12 131072 1 6 -0.250200 + "C2" "CT" 0 12 131072 2 6 0.519300 + "O1" "OH" 0 12 131072 3 8 -0.711400 + "H1" "HO" 0 12 131072 4 1 0.414700 + "H2" "H1" 0 12 131072 5 1 -0.082200 + "H3" "H1" 0 12 131072 6 1 -0.082200 + "H4" "HC" 0 12 131072 7 1 0.064000 + "H5" "HC" 0 12 131072 8 1 0.064000 + "H6" "HC" 0 12 131072 9 1 0.064000 + "C1" "CT" 0 13 131072 1 6 -0.250200 + "C2" "CT" 0 13 131072 2 6 0.519300 + "O1" "OH" 0 13 131072 3 8 -0.711400 + "H1" "HO" 0 13 131072 4 1 0.414700 + "H2" "H1" 0 13 131072 5 1 -0.082200 + "H3" "H1" 0 13 131072 6 1 -0.082200 + "H4" "HC" 0 13 131072 7 1 0.064000 + "H5" "HC" 0 13 131072 8 1 0.064000 + "H6" "HC" 0 13 131072 9 1 0.064000 + "C1" "CT" 0 14 131072 1 6 -0.250200 + "C2" "CT" 0 14 131072 2 6 0.519300 + "O1" "OH" 0 14 131072 3 8 -0.711400 + "H1" "HO" 0 14 131072 4 1 0.414700 + "H2" "H1" 0 14 131072 5 1 -0.082200 + "H3" "H1" 0 14 131072 6 1 -0.082200 + "H4" "HC" 0 14 131072 7 1 0.064000 + "H5" "HC" 0 14 131072 8 1 0.064000 + "H6" "HC" 0 14 131072 9 1 0.064000 + "C1" "CT" 0 15 131072 1 6 -0.250200 + "C2" "CT" 0 15 131072 2 6 0.519300 + "O1" "OH" 0 15 131072 3 8 -0.711400 + "H1" "HO" 0 15 131072 4 1 0.414700 + "H2" "H1" 0 15 131072 5 1 -0.082200 + "H3" "H1" 0 15 131072 6 1 -0.082200 + "H4" "HC" 0 15 131072 7 1 0.064000 + "H5" "HC" 0 15 131072 8 1 0.064000 + "H6" "HC" 0 15 131072 9 1 0.064000 + "C1" "CT" 0 16 131072 1 6 -0.250200 + "C2" "CT" 0 16 131072 2 6 0.519300 + "O1" "OH" 0 16 131072 3 8 -0.711400 + "H1" "HO" 0 16 131072 4 1 0.414700 + "H2" "H1" 0 16 131072 5 1 -0.082200 + "H3" "H1" 0 16 131072 6 1 -0.082200 + "H4" "HC" 0 16 131072 7 1 0.064000 + "H5" "HC" 0 16 131072 8 1 0.064000 + "H6" "HC" 0 16 131072 9 1 0.064000 + "C1" "CT" 0 17 131072 1 6 -0.250200 + "C2" "CT" 0 17 131072 2 6 0.519300 + "O1" "OH" 0 17 131072 3 8 -0.711400 + "H1" "HO" 0 17 131072 4 1 0.414700 + "H2" "H1" 0 17 131072 5 1 -0.082200 + "H3" "H1" 0 17 131072 6 1 -0.082200 + "H4" "HC" 0 17 131072 7 1 0.064000 + "H5" "HC" 0 17 131072 8 1 0.064000 + "H6" "HC" 0 17 131072 9 1 0.064000 + "O" "OW" 0 18 131072 3 8 -0.834000 + "H1" "HW" 0 18 131072 1 1 0.417000 + "H2" "HW" 0 18 131072 2 1 0.417000 + "O" "OW" 0 19 131072 3 8 -0.834000 + "H1" "HW" 0 19 131072 1 1 0.417000 + "H2" "HW" 0 19 131072 2 1 0.417000 + "O" "OW" 0 20 131072 3 8 -0.834000 + "H1" "HW" 0 20 131072 1 1 0.417000 + "H2" "HW" 0 20 131072 2 1 0.417000 + "O" "OW" 0 21 131072 3 8 -0.834000 + "H1" "HW" 0 21 131072 1 1 0.417000 + "H2" "HW" 0 21 131072 2 1 0.417000 + "O" "OW" 0 22 131072 3 8 -0.834000 + "H1" "HW" 0 22 131072 1 1 0.417000 + "H2" "HW" 0 22 131072 2 1 0.417000 + "O" "OW" 0 23 131072 3 8 -0.834000 + "H1" "HW" 0 23 131072 1 1 0.417000 + "H2" "HW" 0 23 131072 2 1 0.417000 + "O" "OW" 0 24 131072 3 8 -0.834000 + "H1" "HW" 0 24 131072 1 1 0.417000 + "H2" "HW" 0 24 131072 2 1 0.417000 + "O" "OW" 0 25 131072 3 8 -0.834000 + "H1" "HW" 0 25 131072 1 1 0.417000 + "H2" "HW" 0 25 131072 2 1 0.417000 + "O" "OW" 0 26 131072 3 8 -0.834000 + "H1" "HW" 0 26 131072 1 1 0.417000 + "H2" "HW" 0 26 131072 2 1 0.417000 + "O" "OW" 0 27 131072 3 8 -0.834000 + "H1" "HW" 0 27 131072 1 1 0.417000 + "H2" "HW" 0 27 131072 2 1 0.417000 + "O" "OW" 0 28 131072 3 8 -0.834000 + "H1" "HW" 0 28 131072 1 1 0.417000 + "H2" "HW" 0 28 131072 2 1 0.417000 + "O" "OW" 0 29 131072 3 8 -0.834000 + "H1" "HW" 0 29 131072 1 1 0.417000 + "H2" "HW" 0 29 131072 2 1 0.417000 + "O" "OW" 0 30 131072 3 8 -0.834000 + "H1" "HW" 0 30 131072 1 1 0.417000 + "H2" "HW" 0 30 131072 2 1 0.417000 + "O" "OW" 0 31 131072 3 8 -0.834000 + "H1" "HW" 0 31 131072 1 1 0.417000 + "H2" "HW" 0 31 131072 2 1 0.417000 + "O" "OW" 0 32 131072 3 8 -0.834000 + "H1" "HW" 0 32 131072 1 1 0.417000 + "H2" "HW" 0 32 131072 2 1 0.417000 + "O" "OW" 0 33 131072 3 8 -0.834000 + "H1" "HW" 0 33 131072 1 1 0.417000 + "H2" "HW" 0 33 131072 2 1 0.417000 + "O" "OW" 0 34 131072 3 8 -0.834000 + "H1" "HW" 0 34 131072 1 1 0.417000 + "H2" "HW" 0 34 131072 2 1 0.417000 + "O" "OW" 0 35 131072 3 8 -0.834000 + "H1" "HW" 0 35 131072 1 1 0.417000 + "H2" "HW" 0 35 131072 2 1 0.417000 + "O" "OW" 0 36 131072 3 8 -0.834000 + "H1" "HW" 0 36 131072 1 1 0.417000 + "H2" "HW" 0 36 131072 2 1 0.417000 + "O" "OW" 0 37 131072 3 8 -0.834000 + "H1" "HW" 0 37 131072 1 1 0.417000 + "H2" "HW" 0 37 131072 2 1 0.417000 + "O" "OW" 0 38 131072 3 8 -0.834000 + "H1" "HW" 0 38 131072 1 1 0.417000 + "H2" "HW" 0 38 131072 2 1 0.417000 + "O" "OW" 0 39 131072 3 8 -0.834000 + "H1" "HW" 0 39 131072 1 1 0.417000 + "H2" "HW" 0 39 131072 2 1 0.417000 + "O" "OW" 0 40 131072 3 8 -0.834000 + "H1" "HW" 0 40 131072 1 1 0.417000 + 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"HW" 0 -1 0.0 + "H2" "HW" 0 -1 0.0 + "O" "OW" 0 -1 0.0 + "H1" "HW" 0 -1 0.0 + "H2" "HW" 0 -1 0.0 + "O" "OW" 0 -1 0.0 + "H1" "HW" 0 -1 0.0 + "H2" "HW" 0 -1 0.0 + "O" "OW" 0 -1 0.0 + "H1" "HW" 0 -1 0.0 + "H2" "HW" 0 -1 0.0 + "O" "OW" 0 -1 0.0 + "H1" "HW" 0 -1 0.0 + "H2" "HW" 0 -1 0.0 + "O" "OW" 0 -1 0.0 + "H1" "HW" 0 -1 0.0 + "H2" "HW" 0 -1 0.0 +!entry.ETAWAT20.unit.boundbox array dbl + 1.000000 + 1.570797 + 19.990354 + 19.990354 + 19.990354 +!entry.ETAWAT20.unit.childsequence single int + 227 +!entry.ETAWAT20.unit.connect array int + 0 + 0 +!entry.ETAWAT20.unit.connectivity table int atom1x int atom2x int flags + 3 4 1 + 2 3 1 + 2 5 1 + 2 6 1 + 1 2 1 + 1 7 1 + 1 8 1 + 1 9 1 + 12 13 1 + 11 12 1 + 11 14 1 + 11 15 1 + 10 11 1 + 10 16 1 + 10 17 1 + 10 18 1 + 21 22 1 + 20 21 1 + 20 23 1 + 20 24 1 + 19 20 1 + 19 25 1 + 19 26 1 + 19 27 1 + 30 31 1 + 29 30 1 + 29 32 1 + 29 33 1 + 28 29 1 + 28 34 1 + 28 35 1 + 28 36 1 + 39 40 1 + 38 39 1 + 38 41 1 + 38 42 1 + 37 38 1 + 37 43 1 + 37 44 1 + 37 45 1 + 48 49 1 + 47 48 1 + 47 50 1 + 47 51 1 + 46 47 1 + 46 52 1 + 46 53 1 + 46 54 1 + 57 58 1 + 56 57 1 + 56 59 1 + 56 60 1 + 55 56 1 + 55 61 1 + 55 62 1 + 55 63 1 + 66 67 1 + 65 66 1 + 65 68 1 + 65 69 1 + 64 65 1 + 64 70 1 + 64 71 1 + 64 72 1 + 75 76 1 + 74 75 1 + 74 77 1 + 74 78 1 + 73 74 1 + 73 79 1 + 73 80 1 + 73 81 1 + 84 85 1 + 83 84 1 + 83 86 1 + 83 87 1 + 82 83 1 + 82 88 1 + 82 89 1 + 82 90 1 + 93 94 1 + 92 93 1 + 92 95 1 + 92 96 1 + 91 92 1 + 91 97 1 + 91 98 1 + 91 99 1 + 102 103 1 + 101 102 1 + 101 104 1 + 101 105 1 + 100 101 1 + 100 106 1 + 100 107 1 + 100 108 1 + 111 112 1 + 110 111 1 + 110 113 1 + 110 114 1 + 109 110 1 + 109 115 1 + 109 116 1 + 109 117 1 + 120 121 1 + 119 120 1 + 119 122 1 + 119 123 1 + 118 119 1 + 118 124 1 + 118 125 1 + 118 126 1 + 129 130 1 + 128 129 1 + 128 131 1 + 128 132 1 + 127 128 1 + 127 133 1 + 127 134 1 + 127 135 1 + 138 139 1 + 137 138 1 + 137 140 1 + 137 141 1 + 136 137 1 + 136 142 1 + 136 143 1 + 136 144 1 + 147 148 1 + 146 147 1 + 146 149 1 + 146 150 1 + 145 146 1 + 145 151 1 + 145 152 1 + 145 153 1 + 154 156 1 + 154 155 1 + 155 156 1 + 157 159 1 + 157 158 1 + 158 159 1 + 160 162 1 + 160 161 1 + 161 162 1 + 163 165 1 + 163 164 1 + 164 165 1 + 166 168 1 + 166 167 1 + 167 168 1 + 169 171 1 + 169 170 1 + 170 171 1 + 172 174 1 + 172 173 1 + 173 174 1 + 175 177 1 + 175 176 1 + 176 177 1 + 178 180 1 + 178 179 1 + 179 180 1 + 181 183 1 + 181 182 1 + 182 183 1 + 184 186 1 + 184 185 1 + 185 186 1 + 187 189 1 + 187 188 1 + 188 189 1 + 190 192 1 + 190 191 1 + 191 192 1 + 193 195 1 + 193 194 1 + 194 195 1 + 196 198 1 + 196 197 1 + 197 198 1 + 199 201 1 + 199 200 1 + 200 201 1 + 202 204 1 + 202 203 1 + 203 204 1 + 205 207 1 + 205 206 1 + 206 207 1 + 208 210 1 + 208 209 1 + 209 210 1 + 211 213 1 + 211 212 1 + 212 213 1 + 214 216 1 + 214 215 1 + 215 216 1 + 217 219 1 + 217 218 1 + 218 219 1 + 220 222 1 + 220 221 1 + 221 222 1 + 223 225 1 + 223 224 1 + 224 225 1 + 226 228 1 + 226 227 1 + 227 228 1 + 229 231 1 + 229 230 1 + 230 231 1 + 232 234 1 + 232 233 1 + 233 234 1 + 235 237 1 + 235 236 1 + 236 237 1 + 238 240 1 + 238 239 1 + 239 240 1 + 241 243 1 + 241 242 1 + 242 243 1 + 244 246 1 + 244 245 1 + 245 246 1 + 247 249 1 + 247 248 1 + 248 249 1 + 250 252 1 + 250 251 1 + 251 252 1 + 253 255 1 + 253 254 1 + 254 255 1 + 256 258 1 + 256 257 1 + 257 258 1 + 259 261 1 + 259 260 1 + 260 261 1 + 262 264 1 + 262 263 1 + 263 264 1 + 265 267 1 + 265 266 1 + 266 267 1 + 268 270 1 + 268 269 1 + 269 270 1 + 271 273 1 + 271 272 1 + 272 273 1 + 274 276 1 + 274 275 1 + 275 276 1 + 277 279 1 + 277 278 1 + 278 279 1 + 280 282 1 + 280 281 1 + 281 282 1 + 283 285 1 + 283 284 1 + 284 285 1 + 286 288 1 + 286 287 1 + 287 288 1 + 289 291 1 + 289 290 1 + 290 291 1 + 292 294 1 + 292 293 1 + 293 294 1 + 295 297 1 + 295 296 1 + 296 297 1 + 298 300 1 + 298 299 1 + 299 300 1 + 301 303 1 + 301 302 1 + 302 303 1 + 304 306 1 + 304 305 1 + 305 306 1 + 307 309 1 + 307 308 1 + 308 309 1 + 310 312 1 + 310 311 1 + 311 312 1 + 313 315 1 + 313 314 1 + 314 315 1 + 316 318 1 + 316 317 1 + 317 318 1 + 319 321 1 + 319 320 1 + 320 321 1 + 322 324 1 + 322 323 1 + 323 324 1 + 325 327 1 + 325 326 1 + 326 327 1 + 328 330 1 + 328 329 1 + 329 330 1 + 331 333 1 + 331 332 1 + 332 333 1 + 334 336 1 + 334 335 1 + 335 336 1 + 337 339 1 + 337 338 1 + 338 339 1 + 340 342 1 + 340 341 1 + 341 342 1 + 343 345 1 + 343 344 1 + 344 345 1 + 346 348 1 + 346 347 1 + 347 348 1 + 349 351 1 + 349 350 1 + 350 351 1 + 352 354 1 + 352 353 1 + 353 354 1 + 355 357 1 + 355 356 1 + 356 357 1 + 358 360 1 + 358 359 1 + 359 360 1 + 361 363 1 + 361 362 1 + 362 363 1 + 364 366 1 + 364 365 1 + 365 366 1 + 367 369 1 + 367 368 1 + 368 369 1 + 370 372 1 + 370 371 1 + 371 372 1 + 373 375 1 + 373 374 1 + 374 375 1 + 376 378 1 + 376 377 1 + 377 378 1 + 379 381 1 + 379 380 1 + 380 381 1 + 382 384 1 + 382 383 1 + 383 384 1 + 385 387 1 + 385 386 1 + 386 387 1 + 388 390 1 + 388 389 1 + 389 390 1 + 391 393 1 + 391 392 1 + 392 393 1 + 394 396 1 + 394 395 1 + 395 396 1 + 397 399 1 + 397 398 1 + 398 399 1 + 400 402 1 + 400 401 1 + 401 402 1 + 403 405 1 + 403 404 1 + 404 405 1 + 406 408 1 + 406 407 1 + 407 408 1 + 409 411 1 + 409 410 1 + 410 411 1 + 412 414 1 + 412 413 1 + 413 414 1 + 415 417 1 + 415 416 1 + 416 417 1 + 418 420 1 + 418 419 1 + 419 420 1 + 421 423 1 + 421 422 1 + 422 423 1 + 424 426 1 + 424 425 1 + 425 426 1 + 427 429 1 + 427 428 1 + 428 429 1 + 430 432 1 + 430 431 1 + 431 432 1 + 433 435 1 + 433 434 1 + 434 435 1 + 436 438 1 + 436 437 1 + 437 438 1 + 439 441 1 + 439 440 1 + 440 441 1 + 442 444 1 + 442 443 1 + 443 444 1 + 445 447 1 + 445 446 1 + 446 447 1 + 448 450 1 + 448 449 1 + 449 450 1 + 451 453 1 + 451 452 1 + 452 453 1 + 454 456 1 + 454 455 1 + 455 456 1 + 457 459 1 + 457 458 1 + 458 459 1 + 460 462 1 + 460 461 1 + 461 462 1 + 463 465 1 + 463 464 1 + 464 465 1 + 466 468 1 + 466 467 1 + 467 468 1 + 469 471 1 + 469 470 1 + 470 471 1 + 472 474 1 + 472 473 1 + 473 474 1 + 475 477 1 + 475 476 1 + 476 477 1 + 478 480 1 + 478 479 1 + 479 480 1 + 481 483 1 + 481 482 1 + 482 483 1 + 484 486 1 + 484 485 1 + 485 486 1 + 487 489 1 + 487 488 1 + 488 489 1 + 490 492 1 + 490 491 1 + 491 492 1 + 493 495 1 + 493 494 1 + 494 495 1 + 496 498 1 + 496 497 1 + 497 498 1 + 499 501 1 + 499 500 1 + 500 501 1 + 502 504 1 + 502 503 1 + 503 504 1 + 505 507 1 + 505 506 1 + 506 507 1 + 508 510 1 + 508 509 1 + 509 510 1 + 511 513 1 + 511 512 1 + 512 513 1 + 514 516 1 + 514 515 1 + 515 516 1 + 517 519 1 + 517 518 1 + 518 519 1 + 520 522 1 + 520 521 1 + 521 522 1 + 523 525 1 + 523 524 1 + 524 525 1 + 526 528 1 + 526 527 1 + 527 528 1 + 529 531 1 + 529 530 1 + 530 531 1 + 532 534 1 + 532 533 1 + 533 534 1 + 535 537 1 + 535 536 1 + 536 537 1 + 538 540 1 + 538 539 1 + 539 540 1 + 541 543 1 + 541 542 1 + 542 543 1 + 544 546 1 + 544 545 1 + 545 546 1 + 547 549 1 + 547 548 1 + 548 549 1 + 550 552 1 + 550 551 1 + 551 552 1 + 553 555 1 + 553 554 1 + 554 555 1 + 556 558 1 + 556 557 1 + 557 558 1 + 559 561 1 + 559 560 1 + 560 561 1 + 562 564 1 + 562 563 1 + 563 564 1 + 565 567 1 + 565 566 1 + 566 567 1 + 568 570 1 + 568 569 1 + 569 570 1 + 571 573 1 + 571 572 1 + 572 573 1 + 574 576 1 + 574 575 1 + 575 576 1 + 577 579 1 + 577 578 1 + 578 579 1 + 580 582 1 + 580 581 1 + 581 582 1 + 583 585 1 + 583 584 1 + 584 585 1 + 586 588 1 + 586 587 1 + 587 588 1 + 589 591 1 + 589 590 1 + 590 591 1 + 592 594 1 + 592 593 1 + 593 594 1 + 595 597 1 + 595 596 1 + 596 597 1 + 598 600 1 + 598 599 1 + 599 600 1 + 601 603 1 + 601 602 1 + 602 603 1 + 604 606 1 + 604 605 1 + 605 606 1 + 607 609 1 + 607 608 1 + 608 609 1 + 610 612 1 + 610 611 1 + 611 612 1 + 613 615 1 + 613 614 1 + 614 615 1 + 616 618 1 + 616 617 1 + 617 618 1 + 619 621 1 + 619 620 1 + 620 621 1 + 622 624 1 + 622 623 1 + 623 624 1 + 625 627 1 + 625 626 1 + 626 627 1 + 628 630 1 + 628 629 1 + 629 630 1 + 631 633 1 + 631 632 1 + 632 633 1 + 634 636 1 + 634 635 1 + 635 636 1 + 637 639 1 + 637 638 1 + 638 639 1 + 640 642 1 + 640 641 1 + 641 642 1 + 643 645 1 + 643 644 1 + 644 645 1 + 646 648 1 + 646 647 1 + 647 648 1 + 649 651 1 + 649 650 1 + 650 651 1 + 652 654 1 + 652 653 1 + 653 654 1 + 655 657 1 + 655 656 1 + 656 657 1 + 658 660 1 + 658 659 1 + 659 660 1 + 661 663 1 + 661 662 1 + 662 663 1 + 664 666 1 + 664 665 1 + 665 666 1 + 667 669 1 + 667 668 1 + 668 669 1 + 670 672 1 + 670 671 1 + 671 672 1 + 673 675 1 + 673 674 1 + 674 675 1 + 676 678 1 + 676 677 1 + 677 678 1 + 679 681 1 + 679 680 1 + 680 681 1 + 682 684 1 + 682 683 1 + 683 684 1 + 685 687 1 + 685 686 1 + 686 687 1 + 688 690 1 + 688 689 1 + 689 690 1 + 691 693 1 + 691 692 1 + 692 693 1 + 694 696 1 + 694 695 1 + 695 696 1 + 697 699 1 + 697 698 1 + 698 699 1 + 700 702 1 + 700 701 1 + 701 702 1 + 703 705 1 + 703 704 1 + 704 705 1 + 706 708 1 + 706 707 1 + 707 708 1 + 709 711 1 + 709 710 1 + 710 711 1 + 712 714 1 + 712 713 1 + 713 714 1 + 715 717 1 + 715 716 1 + 716 717 1 + 718 720 1 + 718 719 1 + 719 720 1 + 721 723 1 + 721 722 1 + 722 723 1 + 724 726 1 + 724 725 1 + 725 726 1 + 727 729 1 + 727 728 1 + 728 729 1 + 730 732 1 + 730 731 1 + 731 732 1 + 733 735 1 + 733 734 1 + 734 735 1 + 736 738 1 + 736 737 1 + 737 738 1 + 739 741 1 + 739 740 1 + 740 741 1 + 742 744 1 + 742 743 1 + 743 744 1 + 745 747 1 + 745 746 1 + 746 747 1 + 748 750 1 + 748 749 1 + 749 750 1 + 751 753 1 + 751 752 1 + 752 753 1 + 754 756 1 + 754 755 1 + 755 756 1 + 757 759 1 + 757 758 1 + 758 759 1 + 760 762 1 + 760 761 1 + 761 762 1 + 763 765 1 + 763 764 1 + 764 765 1 + 766 768 1 + 766 767 1 + 767 768 1 + 769 771 1 + 769 770 1 + 770 771 1 + 772 774 1 + 772 773 1 + 773 774 1 + 775 777 1 + 775 776 1 + 776 777 1 + 778 780 1 + 778 779 1 + 779 780 1 +!entry.ETAWAT20.unit.hierarchy table str abovetype int abovex str belowtype int belowx + "U" 0 "R" 1 + "R" 1 "A" 9 + "R" 1 "A" 8 + "R" 1 "A" 7 + "R" 1 "A" 6 + "R" 1 "A" 5 + "R" 1 "A" 4 + "R" 1 "A" 3 + "R" 1 "A" 2 + "R" 1 "A" 1 + "U" 0 "R" 2 + "R" 2 "A" 18 + "R" 2 "A" 17 + "R" 2 "A" 16 + "R" 2 "A" 15 + "R" 2 "A" 14 + "R" 2 "A" 13 + "R" 2 "A" 12 + "R" 2 "A" 11 + "R" 2 "A" 10 + "U" 0 "R" 3 + "R" 3 "A" 27 + "R" 3 "A" 26 + "R" 3 "A" 25 + "R" 3 "A" 24 + "R" 3 "A" 23 + "R" 3 "A" 22 + "R" 3 "A" 21 + "R" 3 "A" 20 + "R" 3 "A" 19 + "U" 0 "R" 4 + "R" 4 "A" 36 + "R" 4 "A" 35 + "R" 4 "A" 34 + "R" 4 "A" 33 + "R" 4 "A" 32 + "R" 4 "A" 31 + "R" 4 "A" 30 + "R" 4 "A" 29 + "R" 4 "A" 28 + "U" 0 "R" 5 + "R" 5 "A" 45 + "R" 5 "A" 44 + "R" 5 "A" 43 + "R" 5 "A" 42 + "R" 5 "A" 41 + "R" 5 "A" 40 + "R" 5 "A" 39 + "R" 5 "A" 38 + "R" 5 "A" 37 + "U" 0 "R" 6 + "R" 6 "A" 54 + "R" 6 "A" 53 + "R" 6 "A" 52 + "R" 6 "A" 51 + "R" 6 "A" 50 + "R" 6 "A" 49 + "R" 6 "A" 48 + "R" 6 "A" 47 + "R" 6 "A" 46 + "U" 0 "R" 7 + "R" 7 "A" 63 + "R" 7 "A" 62 + "R" 7 "A" 61 + "R" 7 "A" 60 + "R" 7 "A" 59 + "R" 7 "A" 58 + "R" 7 "A" 57 + "R" 7 "A" 56 + "R" 7 "A" 55 + "U" 0 "R" 8 + "R" 8 "A" 72 + "R" 8 "A" 71 + "R" 8 "A" 70 + "R" 8 "A" 69 + "R" 8 "A" 68 + "R" 8 "A" 67 + "R" 8 "A" 66 + "R" 8 "A" 65 + "R" 8 "A" 64 + "U" 0 "R" 9 + "R" 9 "A" 81 + "R" 9 "A" 80 + "R" 9 "A" 79 + "R" 9 "A" 78 + "R" 9 "A" 77 + "R" 9 "A" 76 + "R" 9 "A" 75 + "R" 9 "A" 74 + "R" 9 "A" 73 + "U" 0 "R" 10 + "R" 10 "A" 90 + "R" 10 "A" 89 + "R" 10 "A" 88 + "R" 10 "A" 87 + "R" 10 "A" 86 + "R" 10 "A" 85 + "R" 10 "A" 84 + "R" 10 "A" 83 + "R" 10 "A" 82 + "U" 0 "R" 11 + "R" 11 "A" 99 + "R" 11 "A" 98 + "R" 11 "A" 97 + "R" 11 "A" 96 + "R" 11 "A" 95 + "R" 11 "A" 94 + "R" 11 "A" 93 + "R" 11 "A" 92 + "R" 11 "A" 91 + "U" 0 "R" 12 + "R" 12 "A" 108 + "R" 12 "A" 107 + "R" 12 "A" 106 + "R" 12 "A" 105 + "R" 12 "A" 104 + "R" 12 "A" 103 + "R" 12 "A" 102 + "R" 12 "A" 101 + "R" 12 "A" 100 + "U" 0 "R" 13 + "R" 13 "A" 117 + "R" 13 "A" 116 + "R" 13 "A" 115 + "R" 13 "A" 114 + "R" 13 "A" 113 + "R" 13 "A" 112 + "R" 13 "A" 111 + "R" 13 "A" 110 + "R" 13 "A" 109 + "U" 0 "R" 14 + "R" 14 "A" 126 + "R" 14 "A" 125 + "R" 14 "A" 124 + "R" 14 "A" 123 + "R" 14 "A" 122 + "R" 14 "A" 121 + "R" 14 "A" 120 + "R" 14 "A" 119 + "R" 14 "A" 118 + "U" 0 "R" 15 + "R" 15 "A" 135 + "R" 15 "A" 134 + "R" 15 "A" 133 + "R" 15 "A" 132 + "R" 15 "A" 131 + "R" 15 "A" 130 + "R" 15 "A" 129 + "R" 15 "A" 128 + "R" 15 "A" 127 + "U" 0 "R" 16 + "R" 16 "A" 144 + "R" 16 "A" 143 + "R" 16 "A" 142 + "R" 16 "A" 141 + "R" 16 "A" 140 + "R" 16 "A" 139 + "R" 16 "A" 138 + "R" 16 "A" 137 + "R" 16 "A" 136 + "U" 0 "R" 17 + "R" 17 "A" 153 + "R" 17 "A" 152 + "R" 17 "A" 151 + "R" 17 "A" 150 + "R" 17 "A" 149 + "R" 17 "A" 148 + "R" 17 "A" 147 + "R" 17 "A" 146 + "R" 17 "A" 145 + "U" 0 "R" 18 + "R" 18 "A" 154 + "R" 18 "A" 156 + "R" 18 "A" 155 + "U" 0 "R" 19 + "R" 19 "A" 157 + "R" 19 "A" 159 + "R" 19 "A" 158 + "U" 0 "R" 20 + "R" 20 "A" 160 + "R" 20 "A" 162 + "R" 20 "A" 161 + "U" 0 "R" 21 + "R" 21 "A" 163 + "R" 21 "A" 165 + "R" 21 "A" 164 + "U" 0 "R" 22 + "R" 22 "A" 166 + "R" 22 "A" 168 + "R" 22 "A" 167 + "U" 0 "R" 23 + "R" 23 "A" 169 + "R" 23 "A" 171 + "R" 23 "A" 170 + "U" 0 "R" 24 + "R" 24 "A" 172 + "R" 24 "A" 174 + "R" 24 "A" 173 + "U" 0 "R" 25 + "R" 25 "A" 175 + "R" 25 "A" 177 + "R" 25 "A" 176 + "U" 0 "R" 26 + "R" 26 "A" 178 + "R" 26 "A" 180 + "R" 26 "A" 179 + "U" 0 "R" 27 + "R" 27 "A" 181 + "R" 27 "A" 183 + "R" 27 "A" 182 + "U" 0 "R" 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imagingx + "ETA" 1 10 1 "?" 0 + "ETA" 2 10 10 "?" 0 + "ETA" 3 10 19 "?" 0 + "ETA" 4 10 28 "?" 0 + "ETA" 5 10 37 "?" 0 + "ETA" 6 10 46 "?" 0 + "ETA" 7 10 55 "?" 0 + "ETA" 8 10 64 "?" 0 + "ETA" 9 10 73 "?" 0 + "ETA" 10 10 82 "?" 0 + "ETA" 11 10 91 "?" 0 + "ETA" 12 10 100 "?" 0 + "ETA" 13 10 109 "?" 0 + "ETA" 14 10 118 "?" 0 + "ETA" 15 10 127 "?" 0 + "ETA" 16 10 136 "?" 0 + "ETA" 17 10 145 "?" 0 + "WAT" 18 4 154 "w" 154 + "WAT" 19 4 157 "w" 157 + "WAT" 20 4 160 "w" 160 + "WAT" 21 4 163 "w" 163 + "WAT" 22 4 166 "w" 166 + "WAT" 23 4 169 "w" 169 + "WAT" 24 4 172 "w" 172 + "WAT" 25 4 175 "w" 175 + "WAT" 26 4 178 "w" 178 + "WAT" 27 4 181 "w" 181 + "WAT" 28 4 184 "w" 184 + "WAT" 29 4 187 "w" 187 + "WAT" 30 4 190 "w" 190 + "WAT" 31 4 193 "w" 193 + "WAT" 32 4 196 "w" 196 + "WAT" 33 4 199 "w" 199 + "WAT" 34 4 202 "w" 202 + "WAT" 35 4 205 "w" 205 + "WAT" 36 4 208 "w" 208 + "WAT" 37 4 211 "w" 211 + "WAT" 38 4 214 "w" 214 + "WAT" 39 4 217 "w" 217 + "WAT" 40 4 220 "w" 220 + "WAT" 41 4 223 "w" 223 + 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"WAT" 82 4 346 "w" 346 + "WAT" 83 4 349 "w" 349 + "WAT" 84 4 352 "w" 352 + "WAT" 85 4 355 "w" 355 + "WAT" 86 4 358 "w" 358 + "WAT" 87 4 361 "w" 361 + "WAT" 88 4 364 "w" 364 + "WAT" 89 4 367 "w" 367 + "WAT" 90 4 370 "w" 370 + "WAT" 91 4 373 "w" 373 + "WAT" 92 4 376 "w" 376 + "WAT" 93 4 379 "w" 379 + "WAT" 94 4 382 "w" 382 + "WAT" 95 4 385 "w" 385 + "WAT" 96 4 388 "w" 388 + "WAT" 97 4 391 "w" 391 + "WAT" 98 4 394 "w" 394 + "WAT" 99 4 397 "w" 397 + "WAT" 100 4 400 "w" 400 + "WAT" 101 4 403 "w" 403 + "WAT" 102 4 406 "w" 406 + "WAT" 103 4 409 "w" 409 + "WAT" 104 4 412 "w" 412 + "WAT" 105 4 415 "w" 415 + "WAT" 106 4 418 "w" 418 + "WAT" 107 4 421 "w" 421 + "WAT" 108 4 424 "w" 424 + "WAT" 109 4 427 "w" 427 + "WAT" 110 4 430 "w" 430 + "WAT" 111 4 433 "w" 433 + "WAT" 112 4 436 "w" 436 + "WAT" 113 4 439 "w" 439 + "WAT" 114 4 442 "w" 442 + "WAT" 115 4 445 "w" 445 + "WAT" 116 4 448 "w" 448 + "WAT" 117 4 451 "w" 451 + "WAT" 118 4 454 "w" 454 + "WAT" 119 4 457 "w" 457 + "WAT" 120 4 460 "w" 460 + 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577 "w" 577 + "WAT" 160 4 580 "w" 580 + "WAT" 161 4 583 "w" 583 + "WAT" 162 4 586 "w" 586 + "WAT" 163 4 589 "w" 589 + "WAT" 164 4 592 "w" 592 + "WAT" 165 4 595 "w" 595 + "WAT" 166 4 598 "w" 598 + "WAT" 167 4 601 "w" 601 + "WAT" 168 4 604 "w" 604 + "WAT" 169 4 607 "w" 607 + "WAT" 170 4 610 "w" 610 + "WAT" 171 4 613 "w" 613 + "WAT" 172 4 616 "w" 616 + "WAT" 173 4 619 "w" 619 + "WAT" 174 4 622 "w" 622 + "WAT" 175 4 625 "w" 625 + "WAT" 176 4 628 "w" 628 + "WAT" 177 4 631 "w" 631 + "WAT" 178 4 634 "w" 634 + "WAT" 179 4 637 "w" 637 + "WAT" 180 4 640 "w" 640 + "WAT" 181 4 643 "w" 643 + "WAT" 182 4 646 "w" 646 + "WAT" 183 4 649 "w" 649 + "WAT" 184 4 652 "w" 652 + "WAT" 185 4 655 "w" 655 + "WAT" 186 4 658 "w" 658 + "WAT" 187 4 661 "w" 661 + "WAT" 188 4 664 "w" 664 + "WAT" 189 4 667 "w" 667 + "WAT" 190 4 670 "w" 670 + "WAT" 191 4 673 "w" 673 + "WAT" 192 4 676 "w" 676 + "WAT" 193 4 679 "w" 679 + "WAT" 194 4 682 "w" 682 + "WAT" 195 4 685 "w" 685 + "WAT" 196 4 688 "w" 688 + "WAT" 197 4 691 "w" 691 + "WAT" 198 4 694 "w" 694 + "WAT" 199 4 697 "w" 697 + "WAT" 200 4 700 "w" 700 + "WAT" 201 4 703 "w" 703 + "WAT" 202 4 706 "w" 706 + "WAT" 203 4 709 "w" 709 + "WAT" 204 4 712 "w" 712 + "WAT" 205 4 715 "w" 715 + "WAT" 206 4 718 "w" 718 + "WAT" 207 4 721 "w" 721 + "WAT" 208 4 724 "w" 724 + "WAT" 209 4 727 "w" 727 + "WAT" 210 4 730 "w" 730 + "WAT" 211 4 733 "w" 733 + "WAT" 212 4 736 "w" 736 + "WAT" 213 4 739 "w" 739 + "WAT" 214 4 742 "w" 742 + "WAT" 215 4 745 "w" 745 + "WAT" 216 4 748 "w" 748 + "WAT" 217 4 751 "w" 751 + "WAT" 218 4 754 "w" 754 + "WAT" 219 4 757 "w" 757 + "WAT" 220 4 760 "w" 760 + "WAT" 221 4 763 "w" 763 + "WAT" 222 4 766 "w" 766 + "WAT" 223 4 769 "w" 769 + "WAT" 224 4 772 "w" 772 + "WAT" 225 4 775 "w" 775 + "WAT" 226 4 778 "w" 778 +!entry.ETAWAT20.unit.residuesPdbSequenceNumber array int + 1 + 2 + 3 + 4 + 5 + 6 + 7 + 8 + 9 + 10 + 11 + 12 + 13 + 14 + 15 + 16 + 17 + 18 + 19 + 20 + 21 + 22 + 23 + 24 + 25 + 26 + 27 + 28 + 29 + 30 + 31 + 32 + 33 + 34 + 35 + 36 + 37 + 38 + 39 + 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0.0 0.0 + -0.239988 0.926627 0.0 +!entry.WAT.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x + 0 0 0 0 0 0 +!entry.WAT.unit.residues table str name int seq int childseq int startatomx str restype int imagingx + "WAT" 1 4 1 "w" 1 +!entry.WAT.unit.residuesPdbSequenceNumber array int + 0 +!entry.WAT.unit.solventcap array dbl + -1.000000 + 0.0 + 0.0 + 0.0 + 0.0 +!entry.WAT.unit.velocities table dbl x dbl y dbl z + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 diff --git a/data/solvents/IONWAT20.off b/data/solvents/IONWAT20.off new file mode 100644 index 0000000..8c8467e --- /dev/null +++ b/data/solvents/IONWAT20.off @@ -0,0 +1,8317 @@ +!!index array str + "CN3" + "CN3COOWAT" + "COO" + "WAT" +!entry.CN3.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg + "C1" "CT" 0 1 131072 1 6 -0.037400 + "N1" "N3" 0 1 131072 2 7 -0.264600 + "H1" "H" 0 1 131072 3 1 0.316100 + "H2" "H" 0 1 131072 4 1 0.316100 + "H3" "H" 0 1 131072 5 1 0.316100 + "H4" "HP" 0 1 131072 6 1 0.117900 + "H5" "HP" 0 1 131072 7 1 0.117900 + "H6" "HP" 0 1 131072 8 1 0.117900 +!entry.CN3.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg + "C1" "CT" 0 -1 0.0 + "N1" "N3" 0 -1 0.0 + "H1" "H" 0 -1 0.0 + "H2" "H" 0 -1 0.0 + "H3" "H" 0 -1 0.0 + "H4" "HP" 0 -1 0.0 + "H5" "HP" 0 -1 0.0 + "H6" "HP" 0 -1 0.0 +!entry.CN3.unit.boundbox array dbl + -1.000000 + 0.0 + 0.0 + 0.0 + 0.0 +!entry.CN3.unit.childsequence single int + 2 +!entry.CN3.unit.connect array int + 0 + 0 +!entry.CN3.unit.connectivity table int atom1x int atom2x int flags + 1 2 1 + 1 6 1 + 1 7 1 + 1 8 1 + 2 3 1 + 2 4 1 + 2 5 1 +!entry.CN3.unit.hierarchy table str abovetype int abovex str belowtype int belowx + "U" 0 "R" 1 + "R" 1 "A" 1 + "R" 1 "A" 2 + "R" 1 "A" 3 + "R" 1 "A" 4 + "R" 1 "A" 5 + "R" 1 "A" 6 + "R" 1 "A" 7 + "R" 1 "A" 8 +!entry.CN3.unit.name single str + "Methylamonium" +!entry.CN3.unit.positions table dbl x dbl y dbl z + 0.799000 0.0 0.0 + -0.708000 0.0 0.0 + -1.080000 0.414000 -0.844000 + -1.080000 0.524000 0.781000 + -1.080000 -0.938000 0.063000 + 1.135000 1.022000 -0.069000 + 1.135000 -0.571000 -0.851000 + 1.135000 -0.451000 0.920000 +!entry.CN3.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x + 0 0 0 0 0 0 +!entry.CN3.unit.residues table str name int seq int childseq int startatomx str restype int imagingx + "CN3" 1 9 1 "?" 0 +!entry.CN3.unit.residuesPdbSequenceNumber array int + 0 +!entry.CN3.unit.solventcap array dbl + -1.000000 + 0.0 + 0.0 + 0.0 + 0.0 +!entry.CN3.unit.velocities table dbl x dbl y dbl z + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 +!entry.CN3COOWAT.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg + "C1" "CT" 0 1 131072 1 6 -0.037400 + "N1" "N3" 0 1 131072 2 7 -0.264600 + "H1" "H" 0 1 131072 3 1 0.316100 + "H2" "H" 0 1 131072 4 1 0.316100 + "H3" "H" 0 1 131072 5 1 0.316100 + "H4" "HP" 0 1 131072 6 1 0.117900 + "H5" "HP" 0 1 131072 7 1 0.117900 + "H6" "HP" 0 1 131072 8 1 0.117900 + "C1" "CT" 0 2 131072 1 6 -0.037400 + "N1" "N3" 0 2 131072 2 7 -0.264600 + "H1" "H" 0 2 131072 3 1 0.316100 + "H2" "H" 0 2 131072 4 1 0.316100 + "H3" "H" 0 2 131072 5 1 0.316100 + "H4" "HP" 0 2 131072 6 1 0.117900 + "H5" "HP" 0 2 131072 7 1 0.117900 + "H6" "HP" 0 2 131072 8 1 0.117900 + "C1" "CT" 0 3 131072 1 6 -0.037400 + "N1" "N3" 0 3 131072 2 7 -0.264600 + "H1" "H" 0 3 131072 3 1 0.316100 + "H2" "H" 0 3 131072 4 1 0.316100 + "H3" "H" 0 3 131072 5 1 0.316100 + "H4" "HP" 0 3 131072 6 1 0.117900 + "H5" "HP" 0 3 131072 7 1 0.117900 + "H6" "HP" 0 3 131072 8 1 0.117900 + "C1" "CT" 0 4 131072 1 6 -0.037400 + "N1" "N3" 0 4 131072 2 7 -0.264600 + "H1" "H" 0 4 131072 3 1 0.316100 + "H2" "H" 0 4 131072 4 1 0.316100 + "H3" "H" 0 4 131072 5 1 0.316100 + "H4" "HP" 0 4 131072 6 1 0.117900 + "H5" "HP" 0 4 131072 7 1 0.117900 + "H6" "HP" 0 4 131072 8 1 0.117900 + "C1" "CT" 0 5 131072 1 6 -0.037400 + "N1" "N3" 0 5 131072 2 7 -0.264600 + "H1" "H" 0 5 131072 3 1 0.316100 + "H2" "H" 0 5 131072 4 1 0.316100 + "H3" "H" 0 5 131072 5 1 0.316100 + "H4" "HP" 0 5 131072 6 1 0.117900 + "H5" "HP" 0 5 131072 7 1 0.117900 + "H6" "HP" 0 5 131072 8 1 0.117900 + "C1" "CT" 0 6 131072 1 6 -0.037400 + "N1" "N3" 0 6 131072 2 7 -0.264600 + "H1" "H" 0 6 131072 3 1 0.316100 + "H2" "H" 0 6 131072 4 1 0.316100 + "H3" "H" 0 6 131072 5 1 0.316100 + "H4" "HP" 0 6 131072 6 1 0.117900 + "H5" "HP" 0 6 131072 7 1 0.117900 + "H6" "HP" 0 6 131072 8 1 0.117900 + "C1" "CT" 0 7 131072 1 6 -0.037400 + "N1" "N3" 0 7 131072 2 7 -0.264600 + "H1" "H" 0 7 131072 3 1 0.316100 + "H2" "H" 0 7 131072 4 1 0.316100 + "H3" "H" 0 7 131072 5 1 0.316100 + "H4" "HP" 0 7 131072 6 1 0.117900 + "H5" "HP" 0 7 131072 7 1 0.117900 + "H6" "HP" 0 7 131072 8 1 0.117900 + "C1" "CT" 0 8 131072 1 6 -0.037400 + "N1" "N3" 0 8 131072 2 7 -0.264600 + "H1" "H" 0 8 131072 3 1 0.316100 + "H2" "H" 0 8 131072 4 1 0.316100 + "H3" "H" 0 8 131072 5 1 0.316100 + "H4" "HP" 0 8 131072 6 1 0.117900 + "H5" "HP" 0 8 131072 7 1 0.117900 + "H6" "HP" 0 8 131072 8 1 0.117900 + "C1" "CT" 0 9 131072 1 6 -0.037400 + "N1" "N3" 0 9 131072 2 7 -0.264600 + "H1" "H" 0 9 131072 3 1 0.316100 + "H2" "H" 0 9 131072 4 1 0.316100 + "H3" "H" 0 9 131072 5 1 0.316100 + "H4" "HP" 0 9 131072 6 1 0.117900 + "H5" "HP" 0 9 131072 7 1 0.117900 + "H6" "HP" 0 9 131072 8 1 0.117900 + "C1" "CT" 0 10 131072 1 6 -0.037400 + "N1" "N3" 0 10 131072 2 7 -0.264600 + "H1" "H" 0 10 131072 3 1 0.316100 + "H2" "H" 0 10 131072 4 1 0.316100 + "H3" "H" 0 10 131072 5 1 0.316100 + "H4" "HP" 0 10 131072 6 1 0.117900 + "H5" "HP" 0 10 131072 7 1 0.117900 + "H6" "HP" 0 10 131072 8 1 0.117900 + "C1" "CT" 0 11 131072 1 6 -0.037400 + "N1" "N3" 0 11 131072 2 7 -0.264600 + "H1" "H" 0 11 131072 3 1 0.316100 + "H2" "H" 0 11 131072 4 1 0.316100 + "H3" "H" 0 11 131072 5 1 0.316100 + "H4" "HP" 0 11 131072 6 1 0.117900 + "H5" "HP" 0 11 131072 7 1 0.117900 + "H6" "HP" 0 11 131072 8 1 0.117900 + "C1" "CT" 0 12 131072 1 6 -0.037400 + "N1" "N3" 0 12 131072 2 7 -0.264600 + "H1" "H" 0 12 131072 3 1 0.316100 + "H2" "H" 0 12 131072 4 1 0.316100 + "H3" "H" 0 12 131072 5 1 0.316100 + "H4" "HP" 0 12 131072 6 1 0.117900 + "H5" "HP" 0 12 131072 7 1 0.117900 + "H6" "HP" 0 12 131072 8 1 0.117900 + "C1" "C" 0 13 131072 1 6 0.946800 + "C2" "CT" 0 13 131072 2 6 -0.327200 + "H1" "HC" 0 13 131072 3 1 0.031800 + "H2" "HC" 0 13 131072 4 1 0.031800 + "H3" "HC" 0 13 131072 5 1 0.031800 + "O1" "O2" 0 13 131072 6 8 -0.857500 + "O2" "O2" 0 13 131072 7 8 -0.857500 + "C1" "C" 0 14 131072 1 6 0.946800 + "C2" "CT" 0 14 131072 2 6 -0.327200 + "H1" "HC" 0 14 131072 3 1 0.031800 + "H2" "HC" 0 14 131072 4 1 0.031800 + "H3" "HC" 0 14 131072 5 1 0.031800 + "O1" "O2" 0 14 131072 6 8 -0.857500 + "O2" "O2" 0 14 131072 7 8 -0.857500 + "C1" "C" 0 15 131072 1 6 0.946800 + "C2" "CT" 0 15 131072 2 6 -0.327200 + "H1" "HC" 0 15 131072 3 1 0.031800 + "H2" "HC" 0 15 131072 4 1 0.031800 + "H3" "HC" 0 15 131072 5 1 0.031800 + "O1" "O2" 0 15 131072 6 8 -0.857500 + "O2" "O2" 0 15 131072 7 8 -0.857500 + "C1" "C" 0 16 131072 1 6 0.946800 + "C2" "CT" 0 16 131072 2 6 -0.327200 + "H1" "HC" 0 16 131072 3 1 0.031800 + "H2" "HC" 0 16 131072 4 1 0.031800 + "H3" "HC" 0 16 131072 5 1 0.031800 + "O1" "O2" 0 16 131072 6 8 -0.857500 + "O2" "O2" 0 16 131072 7 8 -0.857500 + "C1" "C" 0 17 131072 1 6 0.946800 + "C2" "CT" 0 17 131072 2 6 -0.327200 + "H1" "HC" 0 17 131072 3 1 0.031800 + "H2" "HC" 0 17 131072 4 1 0.031800 + "H3" "HC" 0 17 131072 5 1 0.031800 + "O1" "O2" 0 17 131072 6 8 -0.857500 + "O2" "O2" 0 17 131072 7 8 -0.857500 + "C1" "C" 0 18 131072 1 6 0.946800 + "C2" "CT" 0 18 131072 2 6 -0.327200 + "H1" "HC" 0 18 131072 3 1 0.031800 + "H2" "HC" 0 18 131072 4 1 0.031800 + "H3" "HC" 0 18 131072 5 1 0.031800 + "O1" "O2" 0 18 131072 6 8 -0.857500 + "O2" "O2" 0 18 131072 7 8 -0.857500 + "C1" "C" 0 19 131072 1 6 0.946800 + "C2" "CT" 0 19 131072 2 6 -0.327200 + "H1" "HC" 0 19 131072 3 1 0.031800 + "H2" "HC" 0 19 131072 4 1 0.031800 + "H3" "HC" 0 19 131072 5 1 0.031800 + "O1" "O2" 0 19 131072 6 8 -0.857500 + "O2" "O2" 0 19 131072 7 8 -0.857500 + "C1" "C" 0 20 131072 1 6 0.946800 + "C2" "CT" 0 20 131072 2 6 -0.327200 + "H1" "HC" 0 20 131072 3 1 0.031800 + "H2" "HC" 0 20 131072 4 1 0.031800 + "H3" "HC" 0 20 131072 5 1 0.031800 + "O1" "O2" 0 20 131072 6 8 -0.857500 + "O2" "O2" 0 20 131072 7 8 -0.857500 + "C1" "C" 0 21 131072 1 6 0.946800 + "C2" "CT" 0 21 131072 2 6 -0.327200 + "H1" "HC" 0 21 131072 3 1 0.031800 + "H2" "HC" 0 21 131072 4 1 0.031800 + "H3" "HC" 0 21 131072 5 1 0.031800 + "O1" "O2" 0 21 131072 6 8 -0.857500 + "O2" "O2" 0 21 131072 7 8 -0.857500 + "C1" "C" 0 22 131072 1 6 0.946800 + "C2" "CT" 0 22 131072 2 6 -0.327200 + "H1" "HC" 0 22 131072 3 1 0.031800 + "H2" "HC" 0 22 131072 4 1 0.031800 + "H3" "HC" 0 22 131072 5 1 0.031800 + "O1" "O2" 0 22 131072 6 8 -0.857500 + "O2" "O2" 0 22 131072 7 8 -0.857500 + "C1" "C" 0 23 131072 1 6 0.946800 + "C2" "CT" 0 23 131072 2 6 -0.327200 + "H1" "HC" 0 23 131072 3 1 0.031800 + "H2" "HC" 0 23 131072 4 1 0.031800 + "H3" "HC" 0 23 131072 5 1 0.031800 + "O1" "O2" 0 23 131072 6 8 -0.857500 + "O2" "O2" 0 23 131072 7 8 -0.857500 + "C1" "C" 0 24 131072 1 6 0.946800 + "C2" "CT" 0 24 131072 2 6 -0.327200 + "H1" "HC" 0 24 131072 3 1 0.031800 + "H2" "HC" 0 24 131072 4 1 0.031800 + "H3" "HC" 0 24 131072 5 1 0.031800 + "O1" "O2" 0 24 131072 6 8 -0.857500 + "O2" "O2" 0 24 131072 7 8 -0.857500 + "O" "OW" 0 25 131072 3 8 -0.834000 + "H1" "HW" 0 25 131072 1 1 0.417000 + "H2" "HW" 0 25 131072 2 1 0.417000 + "O" "OW" 0 26 131072 3 8 -0.834000 + "H1" "HW" 0 26 131072 1 1 0.417000 + "H2" "HW" 0 26 131072 2 1 0.417000 + "O" "OW" 0 27 131072 3 8 -0.834000 + "H1" "HW" 0 27 131072 1 1 0.417000 + "H2" "HW" 0 27 131072 2 1 0.417000 + "O" "OW" 0 28 131072 3 8 -0.834000 + "H1" "HW" 0 28 131072 1 1 0.417000 + "H2" "HW" 0 28 131072 2 1 0.417000 + "O" "OW" 0 29 131072 3 8 -0.834000 + "H1" "HW" 0 29 131072 1 1 0.417000 + "H2" "HW" 0 29 131072 2 1 0.417000 + "O" "OW" 0 30 131072 3 8 -0.834000 + "H1" "HW" 0 30 131072 1 1 0.417000 + "H2" "HW" 0 30 131072 2 1 0.417000 + "O" "OW" 0 31 131072 3 8 -0.834000 + "H1" "HW" 0 31 131072 1 1 0.417000 + "H2" "HW" 0 31 131072 2 1 0.417000 + "O" "OW" 0 32 131072 3 8 -0.834000 + "H1" "HW" 0 32 131072 1 1 0.417000 + "H2" "HW" 0 32 131072 2 1 0.417000 + "O" "OW" 0 33 131072 3 8 -0.834000 + "H1" "HW" 0 33 131072 1 1 0.417000 + "H2" "HW" 0 33 131072 2 1 0.417000 + "O" "OW" 0 34 131072 3 8 -0.834000 + "H1" "HW" 0 34 131072 1 1 0.417000 + "H2" "HW" 0 34 131072 2 1 0.417000 + "O" "OW" 0 35 131072 3 8 -0.834000 + "H1" "HW" 0 35 131072 1 1 0.417000 + "H2" "HW" 0 35 131072 2 1 0.417000 + "O" "OW" 0 36 131072 3 8 -0.834000 + "H1" "HW" 0 36 131072 1 1 0.417000 + "H2" "HW" 0 36 131072 2 1 0.417000 + "O" "OW" 0 37 131072 3 8 -0.834000 + "H1" "HW" 0 37 131072 1 1 0.417000 + "H2" "HW" 0 37 131072 2 1 0.417000 + "O" "OW" 0 38 131072 3 8 -0.834000 + "H1" "HW" 0 38 131072 1 1 0.417000 + "H2" "HW" 0 38 131072 2 1 0.417000 + "O" "OW" 0 39 131072 3 8 -0.834000 + "H1" "HW" 0 39 131072 1 1 0.417000 + "H2" "HW" 0 39 131072 2 1 0.417000 + "O" "OW" 0 40 131072 3 8 -0.834000 + "H1" "HW" 0 40 131072 1 1 0.417000 + "H2" "HW" 0 40 131072 2 1 0.417000 + "O" "OW" 0 41 131072 3 8 -0.834000 + "H1" "HW" 0 41 131072 1 1 0.417000 + "H2" "HW" 0 41 131072 2 1 0.417000 + "O" "OW" 0 42 131072 3 8 -0.834000 + "H1" "HW" 0 42 131072 1 1 0.417000 + "H2" "HW" 0 42 131072 2 1 0.417000 + "O" "OW" 0 43 131072 3 8 -0.834000 + "H1" "HW" 0 43 131072 1 1 0.417000 + "H2" "HW" 0 43 131072 2 1 0.417000 + "O" "OW" 0 44 131072 3 8 -0.834000 + "H1" "HW" 0 44 131072 1 1 0.417000 + "H2" "HW" 0 44 131072 2 1 0.417000 + "O" "OW" 0 45 131072 3 8 -0.834000 + "H1" "HW" 0 45 131072 1 1 0.417000 + "H2" "HW" 0 45 131072 2 1 0.417000 + "O" "OW" 0 46 131072 3 8 -0.834000 + "H1" "HW" 0 46 131072 1 1 0.417000 + "H2" "HW" 0 46 131072 2 1 0.417000 + "O" "OW" 0 47 131072 3 8 -0.834000 + "H1" "HW" 0 47 131072 1 1 0.417000 + "H2" "HW" 0 47 131072 2 1 0.417000 + "O" "OW" 0 48 131072 3 8 -0.834000 + "H1" "HW" 0 48 131072 1 1 0.417000 + "H2" "HW" 0 48 131072 2 1 0.417000 + "O" "OW" 0 49 131072 3 8 -0.834000 + "H1" "HW" 0 49 131072 1 1 0.417000 + "H2" "HW" 0 49 131072 2 1 0.417000 + "O" "OW" 0 50 131072 3 8 -0.834000 + "H1" "HW" 0 50 131072 1 1 0.417000 + "H2" "HW" 0 50 131072 2 1 0.417000 + "O" "OW" 0 51 131072 3 8 -0.834000 + "H1" "HW" 0 51 131072 1 1 0.417000 + "H2" "HW" 0 51 131072 2 1 0.417000 + "O" "OW" 0 52 131072 3 8 -0.834000 + "H1" "HW" 0 52 131072 1 1 0.417000 + "H2" "HW" 0 52 131072 2 1 0.417000 + "O" "OW" 0 53 131072 3 8 -0.834000 + "H1" "HW" 0 53 131072 1 1 0.417000 + "H2" "HW" 0 53 131072 2 1 0.417000 + "O" "OW" 0 54 131072 3 8 -0.834000 + "H1" "HW" 0 54 131072 1 1 0.417000 + "H2" "HW" 0 54 131072 2 1 0.417000 + "O" "OW" 0 55 131072 3 8 -0.834000 + "H1" "HW" 0 55 131072 1 1 0.417000 + "H2" "HW" 0 55 131072 2 1 0.417000 + "O" "OW" 0 56 131072 3 8 -0.834000 + "H1" "HW" 0 56 131072 1 1 0.417000 + "H2" "HW" 0 56 131072 2 1 0.417000 + "O" "OW" 0 57 131072 3 8 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0.417000 + "O" "OW" 0 339 131072 3 8 -0.834000 + "H1" "HW" 0 339 131072 1 1 0.417000 + "H2" "HW" 0 339 131072 2 1 0.417000 +!entry.CN3COOWAT.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg + "C1" "CT" 0 -1 0.0 + "N1" "N3" 0 -1 0.0 + "H1" "H" 0 -1 0.0 + "H2" "H" 0 -1 0.0 + "H3" "H" 0 -1 0.0 + "H4" "HP" 0 -1 0.0 + "H5" "HP" 0 -1 0.0 + "H6" "HP" 0 -1 0.0 + "C1" "CT" 0 -1 0.0 + "N1" "N3" 0 -1 0.0 + "H1" "H" 0 -1 0.0 + "H2" "H" 0 -1 0.0 + "H3" "H" 0 -1 0.0 + "H4" "HP" 0 -1 0.0 + "H5" "HP" 0 -1 0.0 + "H6" "HP" 0 -1 0.0 + "C1" "CT" 0 -1 0.0 + "N1" "N3" 0 -1 0.0 + "H1" "H" 0 -1 0.0 + "H2" "H" 0 -1 0.0 + "H3" "H" 0 -1 0.0 + "H4" "HP" 0 -1 0.0 + "H5" "HP" 0 -1 0.0 + "H6" "HP" 0 -1 0.0 + "C1" "CT" 0 -1 0.0 + "N1" "N3" 0 -1 0.0 + "H1" "H" 0 -1 0.0 + "H2" "H" 0 -1 0.0 + "H3" "H" 0 -1 0.0 + "H4" "HP" 0 -1 0.0 + "H5" "HP" 0 -1 0.0 + "H6" "HP" 0 -1 0.0 + "C1" "CT" 0 -1 0.0 + "N1" "N3" 0 -1 0.0 + "H1" "H" 0 -1 0.0 + "H2" "H" 0 -1 0.0 + "H3" "H" 0 -1 0.0 + "H4" "HP" 0 -1 0.0 + "H5" "HP" 0 -1 0.0 + "H6" "HP" 0 -1 0.0 + "C1" "CT" 0 -1 0.0 + "N1" "N3" 0 -1 0.0 + "H1" "H" 0 -1 0.0 + "H2" "H" 0 -1 0.0 + "H3" "H" 0 -1 0.0 + "H4" "HP" 0 -1 0.0 + "H5" "HP" 0 -1 0.0 + "H6" "HP" 0 -1 0.0 + "C1" "CT" 0 -1 0.0 + "N1" "N3" 0 -1 0.0 + "H1" "H" 0 -1 0.0 + "H2" "H" 0 -1 0.0 + "H3" "H" 0 -1 0.0 + "H4" "HP" 0 -1 0.0 + "H5" "HP" 0 -1 0.0 + "H6" "HP" 0 -1 0.0 + "C1" "CT" 0 -1 0.0 + "N1" "N3" 0 -1 0.0 + "H1" "H" 0 -1 0.0 + "H2" "H" 0 -1 0.0 + "H3" "H" 0 -1 0.0 + "H4" "HP" 0 -1 0.0 + "H5" "HP" 0 -1 0.0 + "H6" "HP" 0 -1 0.0 + "C1" "CT" 0 -1 0.0 + "N1" "N3" 0 -1 0.0 + "H1" "H" 0 -1 0.0 + "H2" "H" 0 -1 0.0 + "H3" "H" 0 -1 0.0 + "H4" "HP" 0 -1 0.0 + "H5" "HP" 0 -1 0.0 + "H6" "HP" 0 -1 0.0 + "C1" "CT" 0 -1 0.0 + "N1" "N3" 0 -1 0.0 + "H1" "H" 0 -1 0.0 + "H2" "H" 0 -1 0.0 + "H3" "H" 0 -1 0.0 + "H4" "HP" 0 -1 0.0 + "H5" "HP" 0 -1 0.0 + "H6" "HP" 0 -1 0.0 + "C1" "CT" 0 -1 0.0 + "N1" "N3" 0 -1 0.0 + "H1" "H" 0 -1 0.0 + "H2" "H" 0 -1 0.0 + "H3" "H" 0 -1 0.0 + "H4" "HP" 0 -1 0.0 + "H5" "HP" 0 -1 0.0 + "H6" "HP" 0 -1 0.0 + "C1" "CT" 0 -1 0.0 + "N1" "N3" 0 -1 0.0 + "H1" "H" 0 -1 0.0 + "H2" "H" 0 -1 0.0 + "H3" "H" 0 -1 0.0 + "H4" "HP" 0 -1 0.0 + "H5" "HP" 0 -1 0.0 + "H6" "HP" 0 -1 0.0 + "C1" "C" 0 -1 0.0 + "C2" "CT" 0 -1 0.0 + "H1" "HC" 0 -1 0.0 + "H2" "HC" 0 -1 0.0 + "H3" "HC" 0 -1 0.0 + "O1" "O2" 0 -1 0.0 + "O2" "O2" 0 -1 0.0 + "C1" "C" 0 -1 0.0 + "C2" "CT" 0 -1 0.0 + "H1" "HC" 0 -1 0.0 + "H2" "HC" 0 -1 0.0 + "H3" "HC" 0 -1 0.0 + "O1" "O2" 0 -1 0.0 + "O2" "O2" 0 -1 0.0 + "C1" "C" 0 -1 0.0 + "C2" "CT" 0 -1 0.0 + "H1" "HC" 0 -1 0.0 + "H2" "HC" 0 -1 0.0 + "H3" "HC" 0 -1 0.0 + "O1" "O2" 0 -1 0.0 + "O2" "O2" 0 -1 0.0 + "C1" "C" 0 -1 0.0 + "C2" "CT" 0 -1 0.0 + "H1" "HC" 0 -1 0.0 + "H2" "HC" 0 -1 0.0 + "H3" "HC" 0 -1 0.0 + "O1" "O2" 0 -1 0.0 + "O2" "O2" 0 -1 0.0 + "C1" "C" 0 -1 0.0 + "C2" "CT" 0 -1 0.0 + "H1" "HC" 0 -1 0.0 + "H2" "HC" 0 -1 0.0 + "H3" "HC" 0 -1 0.0 + "O1" "O2" 0 -1 0.0 + "O2" "O2" 0 -1 0.0 + "C1" "C" 0 -1 0.0 + "C2" "CT" 0 -1 0.0 + "H1" "HC" 0 -1 0.0 + "H2" 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729 1 + 727 728 1 + 728 729 1 + 730 732 1 + 730 731 1 + 731 732 1 + 733 735 1 + 733 734 1 + 734 735 1 + 736 738 1 + 736 737 1 + 737 738 1 + 739 741 1 + 739 740 1 + 740 741 1 + 742 744 1 + 742 743 1 + 743 744 1 + 745 747 1 + 745 746 1 + 746 747 1 + 748 750 1 + 748 749 1 + 749 750 1 + 751 753 1 + 751 752 1 + 752 753 1 + 754 756 1 + 754 755 1 + 755 756 1 + 757 759 1 + 757 758 1 + 758 759 1 + 760 762 1 + 760 761 1 + 761 762 1 + 763 765 1 + 763 764 1 + 764 765 1 + 766 768 1 + 766 767 1 + 767 768 1 + 769 771 1 + 769 770 1 + 770 771 1 + 772 774 1 + 772 773 1 + 773 774 1 + 775 777 1 + 775 776 1 + 776 777 1 + 778 780 1 + 778 779 1 + 779 780 1 + 781 783 1 + 781 782 1 + 782 783 1 + 784 786 1 + 784 785 1 + 785 786 1 + 787 789 1 + 787 788 1 + 788 789 1 + 790 792 1 + 790 791 1 + 791 792 1 + 793 795 1 + 793 794 1 + 794 795 1 + 796 798 1 + 796 797 1 + 797 798 1 + 799 801 1 + 799 800 1 + 800 801 1 + 802 804 1 + 802 803 1 + 803 804 1 + 805 807 1 + 805 806 1 + 806 807 1 + 808 810 1 + 808 809 1 + 809 810 1 + 811 813 1 + 811 812 1 + 812 813 1 + 814 816 1 + 814 815 1 + 815 816 1 + 817 819 1 + 817 818 1 + 818 819 1 + 820 822 1 + 820 821 1 + 821 822 1 + 823 825 1 + 823 824 1 + 824 825 1 + 826 828 1 + 826 827 1 + 827 828 1 + 829 831 1 + 829 830 1 + 830 831 1 + 832 834 1 + 832 833 1 + 833 834 1 + 835 837 1 + 835 836 1 + 836 837 1 + 838 840 1 + 838 839 1 + 839 840 1 + 841 843 1 + 841 842 1 + 842 843 1 + 844 846 1 + 844 845 1 + 845 846 1 + 847 849 1 + 847 848 1 + 848 849 1 + 850 852 1 + 850 851 1 + 851 852 1 + 853 855 1 + 853 854 1 + 854 855 1 + 856 858 1 + 856 857 1 + 857 858 1 + 859 861 1 + 859 860 1 + 860 861 1 + 862 864 1 + 862 863 1 + 863 864 1 + 865 867 1 + 865 866 1 + 866 867 1 + 868 870 1 + 868 869 1 + 869 870 1 + 871 873 1 + 871 872 1 + 872 873 1 + 874 876 1 + 874 875 1 + 875 876 1 + 877 879 1 + 877 878 1 + 878 879 1 + 880 882 1 + 880 881 1 + 881 882 1 + 883 885 1 + 883 884 1 + 884 885 1 + 886 888 1 + 886 887 1 + 887 888 1 + 889 891 1 + 889 890 1 + 890 891 1 + 892 894 1 + 892 893 1 + 893 894 1 + 895 897 1 + 895 896 1 + 896 897 1 + 898 900 1 + 898 899 1 + 899 900 1 + 901 903 1 + 901 902 1 + 902 903 1 + 904 906 1 + 904 905 1 + 905 906 1 + 907 909 1 + 907 908 1 + 908 909 1 + 910 912 1 + 910 911 1 + 911 912 1 + 913 915 1 + 913 914 1 + 914 915 1 + 916 918 1 + 916 917 1 + 917 918 1 + 919 921 1 + 919 920 1 + 920 921 1 + 922 924 1 + 922 923 1 + 923 924 1 + 925 927 1 + 925 926 1 + 926 927 1 + 928 930 1 + 928 929 1 + 929 930 1 + 931 933 1 + 931 932 1 + 932 933 1 + 934 936 1 + 934 935 1 + 935 936 1 + 937 939 1 + 937 938 1 + 938 939 1 + 940 942 1 + 940 941 1 + 941 942 1 + 943 945 1 + 943 944 1 + 944 945 1 + 946 948 1 + 946 947 1 + 947 948 1 + 949 951 1 + 949 950 1 + 950 951 1 + 952 954 1 + 952 953 1 + 953 954 1 + 955 957 1 + 955 956 1 + 956 957 1 + 958 960 1 + 958 959 1 + 959 960 1 + 961 963 1 + 961 962 1 + 962 963 1 + 964 966 1 + 964 965 1 + 965 966 1 + 967 969 1 + 967 968 1 + 968 969 1 + 970 972 1 + 970 971 1 + 971 972 1 + 973 975 1 + 973 974 1 + 974 975 1 + 976 978 1 + 976 977 1 + 977 978 1 + 979 981 1 + 979 980 1 + 980 981 1 + 982 984 1 + 982 983 1 + 983 984 1 + 985 987 1 + 985 986 1 + 986 987 1 + 988 990 1 + 988 989 1 + 989 990 1 + 991 993 1 + 991 992 1 + 992 993 1 + 994 996 1 + 994 995 1 + 995 996 1 + 997 999 1 + 997 998 1 + 998 999 1 + 1000 1002 1 + 1000 1001 1 + 1001 1002 1 + 1003 1005 1 + 1003 1004 1 + 1004 1005 1 + 1006 1008 1 + 1006 1007 1 + 1007 1008 1 + 1009 1011 1 + 1009 1010 1 + 1010 1011 1 + 1012 1014 1 + 1012 1013 1 + 1013 1014 1 + 1015 1017 1 + 1015 1016 1 + 1016 1017 1 + 1018 1020 1 + 1018 1019 1 + 1019 1020 1 + 1021 1023 1 + 1021 1022 1 + 1022 1023 1 + 1024 1026 1 + 1024 1025 1 + 1025 1026 1 + 1027 1029 1 + 1027 1028 1 + 1028 1029 1 + 1030 1032 1 + 1030 1031 1 + 1031 1032 1 + 1033 1035 1 + 1033 1034 1 + 1034 1035 1 + 1036 1038 1 + 1036 1037 1 + 1037 1038 1 + 1039 1041 1 + 1039 1040 1 + 1040 1041 1 + 1042 1044 1 + 1042 1043 1 + 1043 1044 1 + 1045 1047 1 + 1045 1046 1 + 1046 1047 1 + 1048 1050 1 + 1048 1049 1 + 1049 1050 1 + 1051 1053 1 + 1051 1052 1 + 1052 1053 1 + 1054 1056 1 + 1054 1055 1 + 1055 1056 1 + 1057 1059 1 + 1057 1058 1 + 1058 1059 1 + 1060 1062 1 + 1060 1061 1 + 1061 1062 1 + 1063 1065 1 + 1063 1064 1 + 1064 1065 1 + 1066 1068 1 + 1066 1067 1 + 1067 1068 1 + 1069 1071 1 + 1069 1070 1 + 1070 1071 1 + 1072 1074 1 + 1072 1073 1 + 1073 1074 1 + 1075 1077 1 + 1075 1076 1 + 1076 1077 1 + 1078 1080 1 + 1078 1079 1 + 1079 1080 1 + 1081 1083 1 + 1081 1082 1 + 1082 1083 1 + 1084 1086 1 + 1084 1085 1 + 1085 1086 1 + 1087 1089 1 + 1087 1088 1 + 1088 1089 1 + 1090 1092 1 + 1090 1091 1 + 1091 1092 1 + 1093 1095 1 + 1093 1094 1 + 1094 1095 1 + 1096 1098 1 + 1096 1097 1 + 1097 1098 1 + 1099 1101 1 + 1099 1100 1 + 1100 1101 1 + 1102 1104 1 + 1102 1103 1 + 1103 1104 1 + 1105 1107 1 + 1105 1106 1 + 1106 1107 1 + 1108 1110 1 + 1108 1109 1 + 1109 1110 1 + 1111 1113 1 + 1111 1112 1 + 1112 1113 1 + 1114 1116 1 + 1114 1115 1 + 1115 1116 1 + 1117 1119 1 + 1117 1118 1 + 1118 1119 1 + 1120 1122 1 + 1120 1121 1 + 1121 1122 1 + 1123 1125 1 + 1123 1124 1 + 1124 1125 1 +!entry.CN3COOWAT.unit.hierarchy table str abovetype int abovex str belowtype int belowx + "U" 0 "R" 1 + "R" 1 "A" 8 + "R" 1 "A" 7 + "R" 1 "A" 6 + "R" 1 "A" 5 + "R" 1 "A" 4 + "R" 1 "A" 3 + "R" 1 "A" 2 + "R" 1 "A" 1 + "U" 0 "R" 2 + "R" 2 "A" 16 + "R" 2 "A" 15 + "R" 2 "A" 14 + "R" 2 "A" 13 + "R" 2 "A" 12 + "R" 2 "A" 11 + "R" 2 "A" 10 + "R" 2 "A" 9 + "U" 0 "R" 3 + "R" 3 "A" 24 + "R" 3 "A" 23 + "R" 3 "A" 22 + "R" 3 "A" 21 + "R" 3 "A" 20 + "R" 3 "A" 19 + "R" 3 "A" 18 + "R" 3 "A" 17 + "U" 0 "R" 4 + "R" 4 "A" 32 + "R" 4 "A" 31 + "R" 4 "A" 30 + "R" 4 "A" 29 + "R" 4 "A" 28 + "R" 4 "A" 27 + "R" 4 "A" 26 + "R" 4 "A" 25 + "U" 0 "R" 5 + "R" 5 "A" 40 + "R" 5 "A" 39 + "R" 5 "A" 38 + "R" 5 "A" 37 + "R" 5 "A" 36 + "R" 5 "A" 35 + "R" 5 "A" 34 + "R" 5 "A" 33 + "U" 0 "R" 6 + "R" 6 "A" 48 + "R" 6 "A" 47 + "R" 6 "A" 46 + "R" 6 "A" 45 + "R" 6 "A" 44 + "R" 6 "A" 43 + "R" 6 "A" 42 + "R" 6 "A" 41 + "U" 0 "R" 7 + "R" 7 "A" 56 + "R" 7 "A" 55 + "R" 7 "A" 54 + "R" 7 "A" 53 + "R" 7 "A" 52 + "R" 7 "A" 51 + "R" 7 "A" 50 + "R" 7 "A" 49 + "U" 0 "R" 8 + "R" 8 "A" 64 + "R" 8 "A" 63 + "R" 8 "A" 62 + "R" 8 "A" 61 + "R" 8 "A" 60 + "R" 8 "A" 59 + "R" 8 "A" 58 + "R" 8 "A" 57 + "U" 0 "R" 9 + "R" 9 "A" 72 + "R" 9 "A" 71 + "R" 9 "A" 70 + "R" 9 "A" 69 + "R" 9 "A" 68 + "R" 9 "A" 67 + "R" 9 "A" 66 + "R" 9 "A" 65 + "U" 0 "R" 10 + "R" 10 "A" 80 + "R" 10 "A" 79 + "R" 10 "A" 78 + "R" 10 "A" 77 + "R" 10 "A" 76 + "R" 10 "A" 75 + "R" 10 "A" 74 + "R" 10 "A" 73 + "U" 0 "R" 11 + "R" 11 "A" 88 + "R" 11 "A" 87 + "R" 11 "A" 86 + "R" 11 "A" 85 + "R" 11 "A" 84 + "R" 11 "A" 83 + "R" 11 "A" 82 + "R" 11 "A" 81 + "U" 0 "R" 12 + "R" 12 "A" 96 + "R" 12 "A" 95 + "R" 12 "A" 94 + "R" 12 "A" 93 + "R" 12 "A" 92 + "R" 12 "A" 91 + "R" 12 "A" 90 + "R" 12 "A" 89 + "U" 0 "R" 13 + "R" 13 "A" 103 + "R" 13 "A" 102 + "R" 13 "A" 101 + "R" 13 "A" 100 + "R" 13 "A" 99 + "R" 13 "A" 98 + "R" 13 "A" 97 + "U" 0 "R" 14 + "R" 14 "A" 110 + "R" 14 "A" 109 + "R" 14 "A" 108 + "R" 14 "A" 107 + "R" 14 "A" 106 + "R" 14 "A" 105 + "R" 14 "A" 104 + "U" 0 "R" 15 + "R" 15 "A" 117 + "R" 15 "A" 116 + "R" 15 "A" 115 + "R" 15 "A" 114 + "R" 15 "A" 113 + "R" 15 "A" 112 + "R" 15 "A" 111 + "U" 0 "R" 16 + "R" 16 "A" 124 + "R" 16 "A" 123 + "R" 16 "A" 122 + "R" 16 "A" 121 + "R" 16 "A" 120 + "R" 16 "A" 119 + "R" 16 "A" 118 + "U" 0 "R" 17 + "R" 17 "A" 131 + "R" 17 "A" 130 + "R" 17 "A" 129 + "R" 17 "A" 128 + "R" 17 "A" 127 + "R" 17 "A" 126 + "R" 17 "A" 125 + "U" 0 "R" 18 + "R" 18 "A" 138 + "R" 18 "A" 137 + "R" 18 "A" 136 + "R" 18 "A" 135 + "R" 18 "A" 134 + "R" 18 "A" 133 + "R" 18 "A" 132 + "U" 0 "R" 19 + "R" 19 "A" 145 + "R" 19 "A" 144 + "R" 19 "A" 143 + "R" 19 "A" 142 + "R" 19 "A" 141 + "R" 19 "A" 140 + "R" 19 "A" 139 + "U" 0 "R" 20 + "R" 20 "A" 152 + "R" 20 "A" 151 + "R" 20 "A" 150 + "R" 20 "A" 149 + "R" 20 "A" 148 + "R" 20 "A" 147 + "R" 20 "A" 146 + "U" 0 "R" 21 + "R" 21 "A" 159 + "R" 21 "A" 158 + "R" 21 "A" 157 + "R" 21 "A" 156 + "R" 21 "A" 155 + "R" 21 "A" 154 + "R" 21 "A" 153 + "U" 0 "R" 22 + "R" 22 "A" 166 + "R" 22 "A" 165 + "R" 22 "A" 164 + "R" 22 "A" 163 + "R" 22 "A" 162 + "R" 22 "A" 161 + "R" 22 "A" 160 + "U" 0 "R" 23 + "R" 23 "A" 173 + "R" 23 "A" 172 + "R" 23 "A" 171 + "R" 23 "A" 170 + "R" 23 "A" 169 + "R" 23 "A" 168 + "R" 23 "A" 167 + "U" 0 "R" 24 + "R" 24 "A" 180 + "R" 24 "A" 179 + "R" 24 "A" 178 + "R" 24 "A" 177 + "R" 24 "A" 176 + "R" 24 "A" 175 + "R" 24 "A" 174 + "U" 0 "R" 25 + "R" 25 "A" 181 + "R" 25 "A" 183 + "R" 25 "A" 182 + "U" 0 "R" 26 + "R" 26 "A" 184 + "R" 26 "A" 186 + "R" 26 "A" 185 + "U" 0 "R" 27 + "R" 27 "A" 187 + "R" 27 "A" 189 + "R" 27 "A" 188 + "U" 0 "R" 28 + "R" 28 "A" 190 + "R" 28 "A" 192 + "R" 28 "A" 191 + "U" 0 "R" 29 + "R" 29 "A" 193 + "R" 29 "A" 195 + "R" 29 "A" 194 + "U" 0 "R" 30 + "R" 30 "A" 196 + "R" 30 "A" 198 + "R" 30 "A" 197 + "U" 0 "R" 31 + "R" 31 "A" 199 + "R" 31 "A" 201 + "R" 31 "A" 200 + "U" 0 "R" 32 + "R" 32 "A" 202 + "R" 32 "A" 204 + "R" 32 "A" 203 + "U" 0 "R" 33 + "R" 33 "A" 205 + "R" 33 "A" 207 + "R" 33 "A" 206 + "U" 0 "R" 34 + "R" 34 "A" 208 + "R" 34 "A" 210 + "R" 34 "A" 209 + "U" 0 "R" 35 + "R" 35 "A" 211 + "R" 35 "A" 213 + "R" 35 "A" 212 + "U" 0 "R" 36 + "R" 36 "A" 214 + "R" 36 "A" 216 + "R" 36 "A" 215 + "U" 0 "R" 37 + "R" 37 "A" 217 + "R" 37 "A" 219 + "R" 37 "A" 218 + "U" 0 "R" 38 + "R" 38 "A" 220 + "R" 38 "A" 222 + "R" 38 "A" 221 + "U" 0 "R" 39 + "R" 39 "A" 223 + "R" 39 "A" 225 + "R" 39 "A" 224 + "U" 0 "R" 40 + "R" 40 "A" 226 + "R" 40 "A" 228 + "R" 40 "A" 227 + "U" 0 "R" 41 + "R" 41 "A" 229 + "R" 41 "A" 231 + "R" 41 "A" 230 + "U" 0 "R" 42 + "R" 42 "A" 232 + "R" 42 "A" 234 + "R" 42 "A" 233 + "U" 0 "R" 43 + "R" 43 "A" 235 + "R" 43 "A" 237 + "R" 43 "A" 236 + "U" 0 "R" 44 + "R" 44 "A" 238 + "R" 44 "A" 240 + "R" 44 "A" 239 + "U" 0 "R" 45 + "R" 45 "A" 241 + "R" 45 "A" 243 + "R" 45 "A" 242 + "U" 0 "R" 46 + "R" 46 "A" 244 + "R" 46 "A" 246 + "R" 46 "A" 245 + "U" 0 "R" 47 + "R" 47 "A" 247 + "R" 47 "A" 249 + "R" 47 "A" 248 + "U" 0 "R" 48 + "R" 48 "A" 250 + "R" 48 "A" 252 + "R" 48 "A" 251 + "U" 0 "R" 49 + "R" 49 "A" 253 + "R" 49 "A" 255 + "R" 49 "A" 254 + "U" 0 "R" 50 + "R" 50 "A" 256 + "R" 50 "A" 258 + "R" 50 "A" 257 + "U" 0 "R" 51 + "R" 51 "A" 259 + "R" 51 "A" 261 + "R" 51 "A" 260 + "U" 0 "R" 52 + "R" 52 "A" 262 + "R" 52 "A" 264 + "R" 52 "A" 263 + "U" 0 "R" 53 + "R" 53 "A" 265 + "R" 53 "A" 267 + "R" 53 "A" 266 + "U" 0 "R" 54 + "R" 54 "A" 268 + "R" 54 "A" 270 + "R" 54 "A" 269 + "U" 0 "R" 55 + "R" 55 "A" 271 + "R" 55 "A" 273 + "R" 55 "A" 272 + "U" 0 "R" 56 + "R" 56 "A" 274 + "R" 56 "A" 276 + "R" 56 "A" 275 + "U" 0 "R" 57 + "R" 57 "A" 277 + "R" 57 "A" 279 + "R" 57 "A" 278 + "U" 0 "R" 58 + "R" 58 "A" 280 + "R" 58 "A" 282 + "R" 58 "A" 281 + "U" 0 "R" 59 + "R" 59 "A" 283 + "R" 59 "A" 285 + "R" 59 "A" 284 + "U" 0 "R" 60 + "R" 60 "A" 286 + "R" 60 "A" 288 + "R" 60 "A" 287 + "U" 0 "R" 61 + "R" 61 "A" 289 + "R" 61 "A" 291 + "R" 61 "A" 290 + "U" 0 "R" 62 + "R" 62 "A" 292 + "R" 62 "A" 294 + "R" 62 "A" 293 + "U" 0 "R" 63 + "R" 63 "A" 295 + "R" 63 "A" 297 + "R" 63 "A" 296 + "U" 0 "R" 64 + "R" 64 "A" 298 + "R" 64 "A" 300 + "R" 64 "A" 299 + "U" 0 "R" 65 + "R" 65 "A" 301 + "R" 65 "A" 303 + "R" 65 "A" 302 + "U" 0 "R" 66 + "R" 66 "A" 304 + "R" 66 "A" 306 + "R" 66 "A" 305 + "U" 0 "R" 67 + "R" 67 "A" 307 + "R" 67 "A" 309 + "R" 67 "A" 308 + "U" 0 "R" 68 + "R" 68 "A" 310 + "R" 68 "A" 312 + "R" 68 "A" 311 + "U" 0 "R" 69 + "R" 69 "A" 313 + "R" 69 "A" 315 + "R" 69 "A" 314 + "U" 0 "R" 70 + "R" 70 "A" 316 + "R" 70 "A" 318 + "R" 70 "A" 317 + "U" 0 "R" 71 + "R" 71 "A" 319 + "R" 71 "A" 321 + "R" 71 "A" 320 + "U" 0 "R" 72 + "R" 72 "A" 322 + "R" 72 "A" 324 + "R" 72 "A" 323 + "U" 0 "R" 73 + "R" 73 "A" 325 + "R" 73 "A" 327 + "R" 73 "A" 326 + "U" 0 "R" 74 + "R" 74 "A" 328 + "R" 74 "A" 330 + "R" 74 "A" 329 + "U" 0 "R" 75 + "R" 75 "A" 331 + "R" 75 "A" 333 + "R" 75 "A" 332 + "U" 0 "R" 76 + "R" 76 "A" 334 + "R" 76 "A" 336 + "R" 76 "A" 335 + "U" 0 "R" 77 + "R" 77 "A" 337 + "R" 77 "A" 339 + "R" 77 "A" 338 + "U" 0 "R" 78 + "R" 78 "A" 340 + "R" 78 "A" 342 + "R" 78 "A" 341 + "U" 0 "R" 79 + "R" 79 "A" 343 + "R" 79 "A" 345 + "R" 79 "A" 344 + "U" 0 "R" 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8.636000 10.989000 + 20.351000 9.092000 12.093000 + 9.341000 12.226000 13.367000 + 8.771000 12.993000 13.420000 + 9.993000 12.456000 12.705000 + 15.926000 4.819000 7.369000 + 16.880000 4.795000 7.432000 + 15.751000 5.007000 6.447000 + 12.793000 9.127000 6.955000 + 11.857000 8.955000 6.850000 + 12.838000 9.798000 7.636000 + 5.237000 8.564000 5.918000 + 4.999000 9.463000 5.691000 + 6.194000 8.560000 5.910000 + 0.002000 6.515000 6.356000 + 0.322000 6.434000 5.457000 + 0.191000 7.422000 6.596000 + 9.479000 6.030000 5.681000 + 8.651000 5.634000 5.410000 + 10.026000 6.003000 4.895000 + 14.900000 3.809000 13.097000 + 15.848000 3.882000 13.207000 + 14.548000 3.928000 13.979000 + 3.597000 7.386000 13.374000 + 4.279000 7.883000 12.922000 + 2.976000 8.050000 13.674000 + 15.245000 5.751000 5.046000 + 14.305000 5.694000 4.876000 + 15.521000 6.552000 4.601000 + 6.419000 16.287000 8.696000 + 6.894000 17.082000 8.939000 + 5.501000 16.557000 8.661000 + 6.337000 20.309000 2.966000 + 6.282000 20.279000 2.011000 + 5.855000 21.099000 3.209000 +!entry.CN3COOWAT.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 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+ 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 +!entry.CN3COOWAT.unit.residues table str name int seq int childseq int startatomx str restype int imagingx + "CN3" 1 9 1 "?" 0 + "CN3" 2 9 9 "?" 0 + "CN3" 3 9 17 "?" 0 + "CN3" 4 9 25 "?" 0 + "CN3" 5 9 33 "?" 0 + "CN3" 6 9 41 "?" 0 + "CN3" 7 9 49 "?" 0 + "CN3" 8 9 57 "?" 0 + "CN3" 9 9 65 "?" 0 + "CN3" 10 9 73 "?" 0 + "CN3" 11 9 81 "?" 0 + "CN3" 12 9 89 "?" 0 + "COO" 13 8 97 "?" 0 + "COO" 14 8 104 "?" 0 + "COO" 15 8 111 "?" 0 + "COO" 16 8 118 "?" 0 + "COO" 17 8 125 "?" 0 + "COO" 18 8 132 "?" 0 + "COO" 19 8 139 "?" 0 + "COO" 20 8 146 "?" 0 + "COO" 21 8 153 "?" 0 + "COO" 22 8 160 "?" 0 + "COO" 23 8 167 "?" 0 + "COO" 24 8 174 "?" 0 + "WAT" 25 4 181 "w" 181 + "WAT" 26 4 184 "w" 184 + "WAT" 27 4 187 "w" 187 + "WAT" 28 4 190 "w" 190 + "WAT" 29 4 193 "w" 193 + "WAT" 30 4 196 "w" 196 + "WAT" 31 4 199 "w" 199 + "WAT" 32 4 202 "w" 202 + "WAT" 33 4 205 "w" 205 + "WAT" 34 4 208 "w" 208 + "WAT" 35 4 211 "w" 211 + "WAT" 36 4 214 "w" 214 + "WAT" 37 4 217 "w" 217 + "WAT" 38 4 220 "w" 220 + "WAT" 39 4 223 "w" 223 + "WAT" 40 4 226 "w" 226 + "WAT" 41 4 229 "w" 229 + "WAT" 42 4 232 "w" 232 + "WAT" 43 4 235 "w" 235 + "WAT" 44 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4 358 "w" 358 + "WAT" 85 4 361 "w" 361 + "WAT" 86 4 364 "w" 364 + "WAT" 87 4 367 "w" 367 + "WAT" 88 4 370 "w" 370 + "WAT" 89 4 373 "w" 373 + "WAT" 90 4 376 "w" 376 + "WAT" 91 4 379 "w" 379 + "WAT" 92 4 382 "w" 382 + "WAT" 93 4 385 "w" 385 + "WAT" 94 4 388 "w" 388 + "WAT" 95 4 391 "w" 391 + "WAT" 96 4 394 "w" 394 + "WAT" 97 4 397 "w" 397 + "WAT" 98 4 400 "w" 400 + "WAT" 99 4 403 "w" 403 + "WAT" 100 4 406 "w" 406 + "WAT" 101 4 409 "w" 409 + "WAT" 102 4 412 "w" 412 + "WAT" 103 4 415 "w" 415 + "WAT" 104 4 418 "w" 418 + "WAT" 105 4 421 "w" 421 + "WAT" 106 4 424 "w" 424 + "WAT" 107 4 427 "w" 427 + "WAT" 108 4 430 "w" 430 + "WAT" 109 4 433 "w" 433 + "WAT" 110 4 436 "w" 436 + "WAT" 111 4 439 "w" 439 + "WAT" 112 4 442 "w" 442 + "WAT" 113 4 445 "w" 445 + "WAT" 114 4 448 "w" 448 + "WAT" 115 4 451 "w" 451 + "WAT" 116 4 454 "w" 454 + "WAT" 117 4 457 "w" 457 + "WAT" 118 4 460 "w" 460 + "WAT" 119 4 463 "w" 463 + "WAT" 120 4 466 "w" 466 + "WAT" 121 4 469 "w" 469 + "WAT" 122 4 472 "w" 472 + "WAT" 123 4 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table str pname str ptype int ptypex int pelmnt dbl pchg + "C1" "C" 0 -1 0.0 + "C2" "CT" 0 -1 0.0 + "H1" "HC" 0 -1 0.0 + "H2" "HC" 0 -1 0.0 + "H3" "HC" 0 -1 0.0 + "O1" "O2" 0 -1 0.0 + "O2" "O2" 0 -1 0.0 +!entry.COO.unit.boundbox array dbl + -1.000000 + 0.0 + 0.0 + 0.0 + 0.0 +!entry.COO.unit.childsequence single int + 2 +!entry.COO.unit.connect array int + 0 + 0 +!entry.COO.unit.connectivity table int atom1x int atom2x int flags + 1 2 1 + 1 6 1 + 1 7 1 + 2 3 1 + 2 4 1 + 2 5 1 +!entry.COO.unit.hierarchy table str abovetype int abovex str belowtype int belowx + "U" 0 "R" 1 + "R" 1 "A" 1 + "R" 1 "A" 2 + "R" 1 "A" 3 + "R" 1 "A" 4 + "R" 1 "A" 5 + "R" 1 "A" 6 + "R" 1 "A" 7 +!entry.COO.unit.name single str + "Acetate" +!entry.COO.unit.positions table dbl x dbl y dbl z + 0.216000 0.001000 0.0 + -1.337000 -0.050000 0.0 + -1.713000 -1.069000 0.0 + -1.723000 0.474000 -0.873000 + -1.722000 0.474000 0.874000 + 0.794000 -1.089000 0.0 + 0.692000 1.141000 0.0 +!entry.COO.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x + 0 0 0 0 0 0 +!entry.COO.unit.residues table str name int seq int childseq int startatomx str restype int imagingx + "COO" 1 8 1 "?" 0 +!entry.COO.unit.residuesPdbSequenceNumber array int + 0 +!entry.COO.unit.solventcap array dbl + -1.000000 + 0.0 + 0.0 + 0.0 + 0.0 +!entry.COO.unit.velocities table dbl x dbl y dbl z + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 +!entry.WAT.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg + "O" "OW" 0 1 131072 3 8 -0.834000 + "H1" "HW" 0 1 131072 1 1 0.417000 + "H2" "HW" 0 1 131072 2 1 0.417000 +!entry.WAT.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg + "O" "OW" 0 -1 0.0 + "H1" "HW" 0 -1 0.0 + "H2" "HW" 0 -1 0.0 +!entry.WAT.unit.boundbox array dbl + -1.000000 + 0.0 + 0.0 + 0.0 + 0.0 +!entry.WAT.unit.childsequence single int + 2 +!entry.WAT.unit.connect array int + 0 + 0 +!entry.WAT.unit.connectivity table int atom1x int atom2x int flags + 2 3 1 + 1 2 1 + 1 3 1 +!entry.WAT.unit.hierarchy table str abovetype int abovex str belowtype int belowx + "U" 0 "R" 1 + "R" 1 "A" 2 + "R" 1 "A" 3 + "R" 1 "A" 1 +!entry.WAT.unit.name single str + "Water" +!entry.WAT.unit.positions table dbl x dbl y dbl z + 0.0 0.0 0.0 + 0.957200 0.0 0.0 + -0.239988 0.926627 0.0 +!entry.WAT.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x + 0 0 0 0 0 0 +!entry.WAT.unit.residues table str name int seq int childseq int startatomx str restype int imagingx + "WAT" 1 4 1 "w" 1 +!entry.WAT.unit.residuesPdbSequenceNumber array int + 0 +!entry.WAT.unit.solventcap array dbl + -1.000000 + 0.0 + 0.0 + 0.0 + 0.0 +!entry.WAT.unit.velocities table dbl x dbl y dbl z + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 diff --git a/data/solvents/ISOWAT20.off b/data/solvents/ISOWAT20.off new file mode 100644 index 0000000..6f21768 --- /dev/null +++ b/data/solvents/ISOWAT20.off @@ -0,0 +1,5833 @@ +!!index array str + "ISO" + "ISOWAT20" + "WAT" +!entry.ISO.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg + "C1" "CT" 0 1 131072 1 6 -0.428200 + "C2" "CT" 0 1 131072 2 6 0.637800 + "C3" "CT" 0 1 131072 3 6 -0.428100 + "H1" "HC" 0 1 131072 4 1 0.102700 + "H2" "HC" 0 1 131072 5 1 0.102700 + "H3" "HC" 0 1 131072 6 1 0.102700 + "O1" "OH" 0 1 131072 7 8 -0.742600 + "H4" "HO" 0 1 131072 8 1 0.420200 + "H5" "H1" 0 1 131072 9 1 -0.075300 + "H6" "HC" 0 1 131072 10 1 0.102700 + "H7" "HC" 0 1 131072 11 1 0.102700 + "H8" "HC" 0 1 131072 12 1 0.102700 +!entry.ISO.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg + "C1" "CT" 0 -1 0.0 + "C2" "CT" 0 -1 0.0 + "C3" "CT" 0 -1 0.0 + "H1" "HC" 0 -1 0.0 + "H2" "HC" 0 -1 0.0 + "H3" "HC" 0 -1 0.0 + "O1" "OH" 0 -1 0.0 + "H4" "HO" 0 -1 0.0 + "H5" "H1" 0 -1 0.0 + "H6" "HC" 0 -1 0.0 + "H7" "HC" 0 -1 0.0 + "H8" "HC" 0 -1 0.0 +!entry.ISO.unit.boundbox array dbl + -1.000000 + 0.0 + 0.0 + 0.0 + 0.0 +!entry.ISO.unit.childsequence single int + 2 +!entry.ISO.unit.connect array int + 0 + 0 +!entry.ISO.unit.connectivity table int atom1x int atom2x int flags + 1 2 1 + 1 10 1 + 1 11 1 + 1 12 1 + 2 3 1 + 2 7 1 + 2 9 1 + 3 4 1 + 3 5 1 + 3 6 1 + 7 8 1 +!entry.ISO.unit.hierarchy table str abovetype int abovex str belowtype int belowx + "U" 0 "R" 1 + "R" 1 "A" 1 + "R" 1 "A" 2 + "R" 1 "A" 3 + "R" 1 "A" 4 + "R" 1 "A" 5 + "R" 1 "A" 6 + "R" 1 "A" 7 + "R" 1 "A" 8 + "R" 1 "A" 9 + "R" 1 "A" 10 + "R" 1 "A" 11 + "R" 1 "A" 12 +!entry.ISO.unit.name single str + "Isopropanol" +!entry.ISO.unit.positions table dbl x dbl y dbl z + 1.324000 -0.550000 -0.087000 + 0.001000 0.048000 0.361000 + -1.196000 -0.776000 -0.101000 + -1.161000 -1.781000 0.309000 + -1.210000 -0.843000 -1.184000 + -2.129000 -0.320000 0.221000 + -0.049000 1.352000 -0.169000 + -0.842000 1.782000 0.120000 + -0.007000 0.100000 1.450000 + 1.362000 -0.607000 -1.170000 + 1.454000 -1.549000 0.317000 + 2.148000 0.069000 0.249000 +!entry.ISO.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x + 0 0 0 0 0 0 +!entry.ISO.unit.residues table str name int seq int childseq int startatomx str restype int imagingx + "ISO" 1 13 1 "?" 0 +!entry.ISO.unit.residuesPdbSequenceNumber array int + 0 +!entry.ISO.unit.solventcap array dbl + -1.000000 + 0.0 + 0.0 + 0.0 + 0.0 +!entry.ISO.unit.velocities table dbl x dbl y dbl z + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 +!entry.ISOWAT20.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg + "C1" "CT" 0 1 131072 1 6 -0.428200 + "C2" "CT" 0 1 131072 2 6 0.637800 + "C3" "CT" 0 1 131072 3 6 -0.428100 + "H1" "HC" 0 1 131072 4 1 0.102700 + "H2" "HC" 0 1 131072 5 1 0.102700 + "H3" "HC" 0 1 131072 6 1 0.102700 + "O1" "OH" 0 1 131072 7 8 -0.742600 + "H4" "HO" 0 1 131072 8 1 0.420200 + "H5" "H1" 0 1 131072 9 1 -0.075300 + "H6" "HC" 0 1 131072 10 1 0.102700 + "H7" "HC" 0 1 131072 11 1 0.102700 + "H8" "HC" 0 1 131072 12 1 0.102700 + "C1" "CT" 0 2 131072 1 6 -0.428200 + "C2" "CT" 0 2 131072 2 6 0.637800 + "C3" "CT" 0 2 131072 3 6 -0.428100 + "H1" "HC" 0 2 131072 4 1 0.102700 + "H2" "HC" 0 2 131072 5 1 0.102700 + "H3" "HC" 0 2 131072 6 1 0.102700 + "O1" "OH" 0 2 131072 7 8 -0.742600 + "H4" "HO" 0 2 131072 8 1 0.420200 + "H5" "H1" 0 2 131072 9 1 -0.075300 + "H6" "HC" 0 2 131072 10 1 0.102700 + "H7" "HC" 0 2 131072 11 1 0.102700 + "H8" "HC" 0 2 131072 12 1 0.102700 + "C1" "CT" 0 3 131072 1 6 -0.428200 + "C2" "CT" 0 3 131072 2 6 0.637800 + "C3" "CT" 0 3 131072 3 6 -0.428100 + "H1" "HC" 0 3 131072 4 1 0.102700 + "H2" "HC" 0 3 131072 5 1 0.102700 + "H3" "HC" 0 3 131072 6 1 0.102700 + "O1" "OH" 0 3 131072 7 8 -0.742600 + "H4" "HO" 0 3 131072 8 1 0.420200 + "H5" "H1" 0 3 131072 9 1 -0.075300 + "H6" "HC" 0 3 131072 10 1 0.102700 + "H7" "HC" 0 3 131072 11 1 0.102700 + "H8" "HC" 0 3 131072 12 1 0.102700 + 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1 + 503 504 1 + 505 507 1 + 505 506 1 + 506 507 1 + 508 510 1 + 508 509 1 + 509 510 1 + 511 513 1 + 511 512 1 + 512 513 1 + 514 516 1 + 514 515 1 + 515 516 1 + 517 519 1 + 517 518 1 + 518 519 1 + 520 522 1 + 520 521 1 + 521 522 1 + 523 525 1 + 523 524 1 + 524 525 1 + 526 528 1 + 526 527 1 + 527 528 1 + 529 531 1 + 529 530 1 + 530 531 1 + 532 534 1 + 532 533 1 + 533 534 1 + 535 537 1 + 535 536 1 + 536 537 1 + 538 540 1 + 538 539 1 + 539 540 1 + 541 543 1 + 541 542 1 + 542 543 1 + 544 546 1 + 544 545 1 + 545 546 1 + 547 549 1 + 547 548 1 + 548 549 1 + 550 552 1 + 550 551 1 + 551 552 1 + 553 555 1 + 553 554 1 + 554 555 1 + 556 558 1 + 556 557 1 + 557 558 1 + 559 561 1 + 559 560 1 + 560 561 1 + 562 564 1 + 562 563 1 + 563 564 1 + 565 567 1 + 565 566 1 + 566 567 1 + 568 570 1 + 568 569 1 + 569 570 1 + 571 573 1 + 571 572 1 + 572 573 1 + 574 576 1 + 574 575 1 + 575 576 1 + 577 579 1 + 577 578 1 + 578 579 1 + 580 582 1 + 580 581 1 + 581 582 1 + 583 585 1 + 583 584 1 + 584 585 1 + 586 588 1 + 586 587 1 + 587 588 1 + 589 591 1 + 589 590 1 + 590 591 1 + 592 594 1 + 592 593 1 + 593 594 1 + 595 597 1 + 595 596 1 + 596 597 1 + 598 600 1 + 598 599 1 + 599 600 1 + 601 603 1 + 601 602 1 + 602 603 1 + 604 606 1 + 604 605 1 + 605 606 1 + 607 609 1 + 607 608 1 + 608 609 1 + 610 612 1 + 610 611 1 + 611 612 1 + 613 615 1 + 613 614 1 + 614 615 1 + 616 618 1 + 616 617 1 + 617 618 1 + 619 621 1 + 619 620 1 + 620 621 1 + 622 624 1 + 622 623 1 + 623 624 1 + 625 627 1 + 625 626 1 + 626 627 1 + 628 630 1 + 628 629 1 + 629 630 1 + 631 633 1 + 631 632 1 + 632 633 1 + 634 636 1 + 634 635 1 + 635 636 1 + 637 639 1 + 637 638 1 + 638 639 1 + 640 642 1 + 640 641 1 + 641 642 1 + 643 645 1 + 643 644 1 + 644 645 1 + 646 648 1 + 646 647 1 + 647 648 1 + 649 651 1 + 649 650 1 + 650 651 1 + 652 654 1 + 652 653 1 + 653 654 1 + 655 657 1 + 655 656 1 + 656 657 1 + 658 660 1 + 658 659 1 + 659 660 1 + 661 663 1 + 661 662 1 + 662 663 1 + 664 666 1 + 664 665 1 + 665 666 1 + 667 669 1 + 667 668 1 + 668 669 1 + 670 672 1 + 670 671 1 + 671 672 1 + 673 675 1 + 673 674 1 + 674 675 1 + 676 678 1 + 676 677 1 + 677 678 1 + 679 681 1 + 679 680 1 + 680 681 1 + 682 684 1 + 682 683 1 + 683 684 1 + 685 687 1 + 685 686 1 + 686 687 1 + 688 690 1 + 688 689 1 + 689 690 1 + 691 693 1 + 691 692 1 + 692 693 1 + 694 696 1 + 694 695 1 + 695 696 1 + 697 699 1 + 697 698 1 + 698 699 1 + 700 702 1 + 700 701 1 + 701 702 1 + 703 705 1 + 703 704 1 + 704 705 1 + 706 708 1 + 706 707 1 + 707 708 1 + 709 711 1 + 709 710 1 + 710 711 1 + 712 714 1 + 712 713 1 + 713 714 1 + 715 717 1 + 715 716 1 + 716 717 1 + 718 720 1 + 718 719 1 + 719 720 1 + 721 723 1 + 721 722 1 + 722 723 1 + 724 726 1 + 724 725 1 + 725 726 1 + 727 729 1 + 727 728 1 + 728 729 1 + 730 732 1 + 730 731 1 + 731 732 1 + 733 735 1 + 733 734 1 + 734 735 1 + 736 738 1 + 736 737 1 + 737 738 1 + 739 741 1 + 739 740 1 + 740 741 1 + 742 744 1 + 742 743 1 + 743 744 1 + 745 747 1 + 745 746 1 + 746 747 1 + 748 750 1 + 748 749 1 + 749 750 1 + 751 753 1 + 751 752 1 + 752 753 1 + 754 756 1 + 754 755 1 + 755 756 1 + 757 759 1 + 757 758 1 + 758 759 1 + 760 762 1 + 760 761 1 + 761 762 1 + 763 765 1 + 763 764 1 + 764 765 1 + 766 768 1 + 766 767 1 + 767 768 1 + 769 771 1 + 769 770 1 + 770 771 1 + 772 774 1 + 772 773 1 + 773 774 1 + 775 777 1 + 775 776 1 + 776 777 1 + 778 780 1 + 778 779 1 + 779 780 1 + 781 783 1 + 781 782 1 + 782 783 1 + 784 786 1 + 784 785 1 + 785 786 1 + 787 789 1 + 787 788 1 + 788 789 1 + 790 792 1 + 790 791 1 + 791 792 1 + 793 795 1 + 793 794 1 + 794 795 1 +!entry.ISOWAT20.unit.hierarchy table str abovetype int abovex str belowtype int belowx + "U" 0 "R" 1 + "R" 1 "A" 12 + "R" 1 "A" 11 + "R" 1 "A" 10 + "R" 1 "A" 9 + "R" 1 "A" 8 + "R" 1 "A" 7 + "R" 1 "A" 6 + "R" 1 "A" 5 + "R" 1 "A" 4 + "R" 1 "A" 3 + "R" 1 "A" 2 + "R" 1 "A" 1 + "U" 0 "R" 2 + "R" 2 "A" 24 + "R" 2 "A" 23 + "R" 2 "A" 22 + "R" 2 "A" 21 + "R" 2 "A" 20 + "R" 2 "A" 19 + "R" 2 "A" 18 + "R" 2 "A" 17 + "R" 2 "A" 16 + "R" 2 "A" 15 + "R" 2 "A" 14 + "R" 2 "A" 13 + "U" 0 "R" 3 + "R" 3 "A" 36 + "R" 3 "A" 35 + "R" 3 "A" 34 + "R" 3 "A" 33 + "R" 3 "A" 32 + "R" 3 "A" 31 + "R" 3 "A" 30 + "R" 3 "A" 29 + "R" 3 "A" 28 + "R" 3 "A" 27 + "R" 3 "A" 26 + "R" 3 "A" 25 + "U" 0 "R" 4 + "R" 4 "A" 48 + "R" 4 "A" 47 + "R" 4 "A" 46 + "R" 4 "A" 45 + "R" 4 "A" 44 + "R" 4 "A" 43 + "R" 4 "A" 42 + "R" 4 "A" 41 + "R" 4 "A" 40 + "R" 4 "A" 39 + "R" 4 "A" 38 + "R" 4 "A" 37 + "U" 0 "R" 5 + "R" 5 "A" 60 + "R" 5 "A" 59 + "R" 5 "A" 58 + "R" 5 "A" 57 + "R" 5 "A" 56 + "R" 5 "A" 55 + "R" 5 "A" 54 + "R" 5 "A" 53 + "R" 5 "A" 52 + "R" 5 "A" 51 + "R" 5 "A" 50 + "R" 5 "A" 49 + "U" 0 "R" 6 + "R" 6 "A" 72 + "R" 6 "A" 71 + "R" 6 "A" 70 + "R" 6 "A" 69 + "R" 6 "A" 68 + "R" 6 "A" 67 + "R" 6 "A" 66 + "R" 6 "A" 65 + "R" 6 "A" 64 + "R" 6 "A" 63 + "R" 6 "A" 62 + "R" 6 "A" 61 + "U" 0 "R" 7 + "R" 7 "A" 84 + "R" 7 "A" 83 + "R" 7 "A" 82 + "R" 7 "A" 81 + "R" 7 "A" 80 + "R" 7 "A" 79 + "R" 7 "A" 78 + "R" 7 "A" 77 + "R" 7 "A" 76 + "R" 7 "A" 75 + "R" 7 "A" 74 + "R" 7 "A" 73 + "U" 0 "R" 8 + "R" 8 "A" 96 + "R" 8 "A" 95 + "R" 8 "A" 94 + "R" 8 "A" 93 + "R" 8 "A" 92 + "R" 8 "A" 91 + "R" 8 "A" 90 + "R" 8 "A" 89 + "R" 8 "A" 88 + "R" 8 "A" 87 + "R" 8 "A" 86 + "R" 8 "A" 85 + "U" 0 "R" 9 + "R" 9 "A" 108 + "R" 9 "A" 107 + "R" 9 "A" 106 + "R" 9 "A" 105 + "R" 9 "A" 104 + "R" 9 "A" 103 + "R" 9 "A" 102 + "R" 9 "A" 101 + "R" 9 "A" 100 + "R" 9 "A" 99 + "R" 9 "A" 98 + "R" 9 "A" 97 + "U" 0 "R" 10 + "R" 10 "A" 120 + "R" 10 "A" 119 + "R" 10 "A" 118 + "R" 10 "A" 117 + "R" 10 "A" 116 + "R" 10 "A" 115 + "R" 10 "A" 114 + "R" 10 "A" 113 + "R" 10 "A" 112 + "R" 10 "A" 111 + "R" 10 "A" 110 + "R" 10 "A" 109 + "U" 0 "R" 11 + "R" 11 "A" 132 + "R" 11 "A" 131 + "R" 11 "A" 130 + "R" 11 "A" 129 + "R" 11 "A" 128 + "R" 11 "A" 127 + "R" 11 "A" 126 + "R" 11 "A" 125 + "R" 11 "A" 124 + "R" 11 "A" 123 + "R" 11 "A" 122 + "R" 11 "A" 121 + "U" 0 "R" 12 + "R" 12 "A" 144 + "R" 12 "A" 143 + "R" 12 "A" 142 + "R" 12 "A" 141 + "R" 12 "A" 140 + "R" 12 "A" 139 + "R" 12 "A" 138 + "R" 12 "A" 137 + "R" 12 "A" 136 + "R" 12 "A" 135 + "R" 12 "A" 134 + "R" 12 "A" 133 + "U" 0 "R" 13 + "R" 13 "A" 156 + "R" 13 "A" 155 + "R" 13 "A" 154 + "R" 13 "A" 153 + "R" 13 "A" 152 + "R" 13 "A" 151 + "R" 13 "A" 150 + "R" 13 "A" 149 + "R" 13 "A" 148 + "R" 13 "A" 147 + "R" 13 "A" 146 + "R" 13 "A" 145 + "U" 0 "R" 14 + "R" 14 "A" 168 + "R" 14 "A" 167 + "R" 14 "A" 166 + "R" 14 "A" 165 + "R" 14 "A" 164 + "R" 14 "A" 163 + "R" 14 "A" 162 + "R" 14 "A" 161 + "R" 14 "A" 160 + "R" 14 "A" 159 + "R" 14 "A" 158 + "R" 14 "A" 157 + "U" 0 "R" 15 + "R" 15 "A" 169 + "R" 15 "A" 171 + "R" 15 "A" 170 + "U" 0 "R" 16 + "R" 16 "A" 172 + "R" 16 "A" 174 + "R" 16 "A" 173 + "U" 0 "R" 17 + "R" 17 "A" 175 + "R" 17 "A" 177 + "R" 17 "A" 176 + "U" 0 "R" 18 + "R" 18 "A" 178 + "R" 18 "A" 180 + "R" 18 "A" 179 + "U" 0 "R" 19 + "R" 19 "A" 181 + "R" 19 "A" 183 + "R" 19 "A" 182 + "U" 0 "R" 20 + "R" 20 "A" 184 + "R" 20 "A" 186 + "R" 20 "A" 185 + "U" 0 "R" 21 + "R" 21 "A" 187 + "R" 21 "A" 189 + "R" 21 "A" 188 + "U" 0 "R" 22 + "R" 22 "A" 190 + "R" 22 "A" 192 + "R" 22 "A" 191 + "U" 0 "R" 23 + "R" 23 "A" 193 + "R" 23 "A" 195 + "R" 23 "A" 194 + "U" 0 "R" 24 + "R" 24 "A" 196 + "R" 24 "A" 198 + "R" 24 "A" 197 + "U" 0 "R" 25 + "R" 25 "A" 199 + "R" 25 "A" 201 + "R" 25 "A" 200 + "U" 0 "R" 26 + "R" 26 "A" 202 + "R" 26 "A" 204 + "R" 26 "A" 203 + "U" 0 "R" 27 + "R" 27 "A" 205 + "R" 27 "A" 207 + "R" 27 "A" 206 + "U" 0 "R" 28 + "R" 28 "A" 208 + "R" 28 "A" 210 + "R" 28 "A" 209 + "U" 0 "R" 29 + "R" 29 "A" 211 + "R" 29 "A" 213 + "R" 29 "A" 212 + "U" 0 "R" 30 + "R" 30 "A" 214 + "R" 30 "A" 216 + "R" 30 "A" 215 + "U" 0 "R" 31 + "R" 31 "A" 217 + "R" 31 "A" 219 + "R" 31 "A" 218 + "U" 0 "R" 32 + "R" 32 "A" 220 + "R" 32 "A" 222 + "R" 32 "A" 221 + "U" 0 "R" 33 + "R" 33 "A" 223 + "R" 33 "A" 225 + "R" 33 "A" 224 + "U" 0 "R" 34 + "R" 34 "A" 226 + "R" 34 "A" 228 + "R" 34 "A" 227 + "U" 0 "R" 35 + "R" 35 "A" 229 + "R" 35 "A" 231 + "R" 35 "A" 230 + "U" 0 "R" 36 + "R" 36 "A" 232 + "R" 36 "A" 234 + "R" 36 "A" 233 + "U" 0 "R" 37 + "R" 37 "A" 235 + "R" 37 "A" 237 + "R" 37 "A" 236 + "U" 0 "R" 38 + "R" 38 "A" 238 + "R" 38 "A" 240 + "R" 38 "A" 239 + "U" 0 "R" 39 + "R" 39 "A" 241 + "R" 39 "A" 243 + "R" 39 "A" 242 + "U" 0 "R" 40 + "R" 40 "A" 244 + "R" 40 "A" 246 + "R" 40 "A" 245 + "U" 0 "R" 41 + "R" 41 "A" 247 + "R" 41 "A" 249 + "R" 41 "A" 248 + "U" 0 "R" 42 + "R" 42 "A" 250 + "R" 42 "A" 252 + "R" 42 "A" 251 + "U" 0 "R" 43 + "R" 43 "A" 253 + "R" 43 "A" 255 + "R" 43 "A" 254 + "U" 0 "R" 44 + "R" 44 "A" 256 + "R" 44 "A" 258 + "R" 44 "A" 257 + "U" 0 "R" 45 + "R" 45 "A" 259 + "R" 45 "A" 261 + "R" 45 "A" 260 + "U" 0 "R" 46 + "R" 46 "A" 262 + "R" 46 "A" 264 + "R" 46 "A" 263 + "U" 0 "R" 47 + "R" 47 "A" 265 + "R" 47 "A" 267 + "R" 47 "A" 266 + "U" 0 "R" 48 + "R" 48 "A" 268 + "R" 48 "A" 270 + "R" 48 "A" 269 + "U" 0 "R" 49 + "R" 49 "A" 271 + "R" 49 "A" 273 + "R" 49 "A" 272 + "U" 0 "R" 50 + "R" 50 "A" 274 + "R" 50 "A" 276 + "R" 50 "A" 275 + "U" 0 "R" 51 + "R" 51 "A" 277 + "R" 51 "A" 279 + "R" 51 "A" 278 + "U" 0 "R" 52 + "R" 52 "A" 280 + "R" 52 "A" 282 + "R" 52 "A" 281 + "U" 0 "R" 53 + "R" 53 "A" 283 + "R" 53 "A" 285 + "R" 53 "A" 284 + "U" 0 "R" 54 + "R" 54 "A" 286 + "R" 54 "A" 288 + "R" 54 "A" 287 + "U" 0 "R" 55 + "R" 55 "A" 289 + "R" 55 "A" 291 + "R" 55 "A" 290 + "U" 0 "R" 56 + "R" 56 "A" 292 + "R" 56 "A" 294 + "R" 56 "A" 293 + "U" 0 "R" 57 + "R" 57 "A" 295 + "R" 57 "A" 297 + "R" 57 "A" 296 + "U" 0 "R" 58 + "R" 58 "A" 298 + "R" 58 "A" 300 + "R" 58 "A" 299 + "U" 0 "R" 59 + "R" 59 "A" 301 + "R" 59 "A" 303 + "R" 59 "A" 302 + "U" 0 "R" 60 + "R" 60 "A" 304 + "R" 60 "A" 306 + "R" 60 "A" 305 + "U" 0 "R" 61 + "R" 61 "A" 307 + "R" 61 "A" 309 + "R" 61 "A" 308 + "U" 0 "R" 62 + "R" 62 "A" 310 + "R" 62 "A" 312 + "R" 62 "A" 311 + "U" 0 "R" 63 + "R" 63 "A" 313 + "R" 63 "A" 315 + "R" 63 "A" 314 + "U" 0 "R" 64 + "R" 64 "A" 316 + "R" 64 "A" 318 + "R" 64 "A" 317 + "U" 0 "R" 65 + "R" 65 "A" 319 + "R" 65 "A" 321 + "R" 65 "A" 320 + "U" 0 "R" 66 + "R" 66 "A" 322 + "R" 66 "A" 324 + "R" 66 "A" 323 + "U" 0 "R" 67 + "R" 67 "A" 325 + "R" 67 "A" 327 + "R" 67 "A" 326 + "U" 0 "R" 68 + "R" 68 "A" 328 + "R" 68 "A" 330 + "R" 68 "A" 329 + "U" 0 "R" 69 + "R" 69 "A" 331 + "R" 69 "A" 333 + "R" 69 "A" 332 + "U" 0 "R" 70 + "R" 70 "A" 334 + "R" 70 "A" 336 + "R" 70 "A" 335 + "U" 0 "R" 71 + "R" 71 "A" 337 + "R" 71 "A" 339 + "R" 71 "A" 338 + "U" 0 "R" 72 + "R" 72 "A" 340 + "R" 72 "A" 342 + "R" 72 "A" 341 + "U" 0 "R" 73 + "R" 73 "A" 343 + "R" 73 "A" 345 + "R" 73 "A" 344 + "U" 0 "R" 74 + "R" 74 "A" 346 + "R" 74 "A" 348 + "R" 74 "A" 347 + "U" 0 "R" 75 + "R" 75 "A" 349 + "R" 75 "A" 351 + "R" 75 "A" 350 + "U" 0 "R" 76 + "R" 76 "A" 352 + "R" 76 "A" 354 + "R" 76 "A" 353 + "U" 0 "R" 77 + "R" 77 "A" 355 + "R" 77 "A" 357 + "R" 77 "A" 356 + "U" 0 "R" 78 + "R" 78 "A" 358 + "R" 78 "A" 360 + "R" 78 "A" 359 + "U" 0 "R" 79 + "R" 79 "A" 361 + "R" 79 "A" 363 + "R" 79 "A" 362 + "U" 0 "R" 80 + "R" 80 "A" 364 + "R" 80 "A" 366 + "R" 80 "A" 365 + "U" 0 "R" 81 + "R" 81 "A" 367 + "R" 81 "A" 369 + "R" 81 "A" 368 + "U" 0 "R" 82 + "R" 82 "A" 370 + "R" 82 "A" 372 + "R" 82 "A" 371 + "U" 0 "R" 83 + "R" 83 "A" 373 + "R" 83 "A" 375 + "R" 83 "A" 374 + "U" 0 "R" 84 + "R" 84 "A" 376 + "R" 84 "A" 378 + "R" 84 "A" 377 + "U" 0 "R" 85 + "R" 85 "A" 379 + "R" 85 "A" 381 + "R" 85 "A" 380 + "U" 0 "R" 86 + "R" 86 "A" 382 + "R" 86 "A" 384 + "R" 86 "A" 383 + "U" 0 "R" 87 + "R" 87 "A" 385 + "R" 87 "A" 387 + "R" 87 "A" 386 + "U" 0 "R" 88 + "R" 88 "A" 388 + "R" 88 "A" 390 + "R" 88 "A" 389 + "U" 0 "R" 89 + "R" 89 "A" 391 + "R" 89 "A" 393 + "R" 89 "A" 392 + "U" 0 "R" 90 + "R" 90 "A" 394 + "R" 90 "A" 396 + "R" 90 "A" 395 + "U" 0 "R" 91 + "R" 91 "A" 397 + "R" 91 "A" 399 + "R" 91 "A" 398 + "U" 0 "R" 92 + "R" 92 "A" 400 + "R" 92 "A" 402 + "R" 92 "A" 401 + "U" 0 "R" 93 + "R" 93 "A" 403 + "R" 93 "A" 405 + "R" 93 "A" 404 + "U" 0 "R" 94 + "R" 94 "A" 406 + "R" 94 "A" 408 + "R" 94 "A" 407 + "U" 0 "R" 95 + "R" 95 "A" 409 + "R" 95 "A" 411 + "R" 95 "A" 410 + "U" 0 "R" 96 + "R" 96 "A" 412 + "R" 96 "A" 414 + "R" 96 "A" 413 + "U" 0 "R" 97 + "R" 97 "A" 415 + "R" 97 "A" 417 + "R" 97 "A" 416 + "U" 0 "R" 98 + "R" 98 "A" 418 + "R" 98 "A" 420 + "R" 98 "A" 419 + "U" 0 "R" 99 + "R" 99 "A" 421 + "R" 99 "A" 423 + "R" 99 "A" 422 + "U" 0 "R" 100 + "R" 100 "A" 424 + "R" 100 "A" 426 + "R" 100 "A" 425 + "U" 0 "R" 101 + "R" 101 "A" 427 + "R" 101 "A" 429 + "R" 101 "A" 428 + "U" 0 "R" 102 + "R" 102 "A" 430 + "R" 102 "A" 432 + "R" 102 "A" 431 + "U" 0 "R" 103 + "R" 103 "A" 433 + "R" 103 "A" 435 + "R" 103 "A" 434 + "U" 0 "R" 104 + "R" 104 "A" 436 + "R" 104 "A" 438 + "R" 104 "A" 437 + "U" 0 "R" 105 + "R" 105 "A" 439 + "R" 105 "A" 441 + "R" 105 "A" 440 + "U" 0 "R" 106 + "R" 106 "A" 442 + "R" 106 "A" 444 + "R" 106 "A" 443 + "U" 0 "R" 107 + "R" 107 "A" 445 + "R" 107 "A" 447 + "R" 107 "A" 446 + "U" 0 "R" 108 + "R" 108 "A" 448 + "R" 108 "A" 450 + "R" 108 "A" 449 + "U" 0 "R" 109 + "R" 109 "A" 451 + "R" 109 "A" 453 + "R" 109 "A" 452 + "U" 0 "R" 110 + "R" 110 "A" 454 + "R" 110 "A" 456 + "R" 110 "A" 455 + "U" 0 "R" 111 + "R" 111 "A" 457 + "R" 111 "A" 459 + "R" 111 "A" 458 + "U" 0 "R" 112 + "R" 112 "A" 460 + "R" 112 "A" 462 + "R" 112 "A" 461 + "U" 0 "R" 113 + "R" 113 "A" 463 + "R" 113 "A" 465 + "R" 113 "A" 464 + "U" 0 "R" 114 + "R" 114 "A" 466 + "R" 114 "A" 468 + "R" 114 "A" 467 + "U" 0 "R" 115 + "R" 115 "A" 469 + "R" 115 "A" 471 + "R" 115 "A" 470 + "U" 0 "R" 116 + "R" 116 "A" 472 + "R" 116 "A" 474 + "R" 116 "A" 473 + "U" 0 "R" 117 + "R" 117 "A" 475 + "R" 117 "A" 477 + "R" 117 "A" 476 + "U" 0 "R" 118 + "R" 118 "A" 478 + "R" 118 "A" 480 + "R" 118 "A" 479 + "U" 0 "R" 119 + "R" 119 "A" 481 + "R" 119 "A" 483 + "R" 119 "A" 482 + "U" 0 "R" 120 + "R" 120 "A" 484 + "R" 120 "A" 486 + "R" 120 "A" 485 + "U" 0 "R" 121 + "R" 121 "A" 487 + "R" 121 "A" 489 + "R" 121 "A" 488 + "U" 0 "R" 122 + "R" 122 "A" 490 + "R" 122 "A" 492 + "R" 122 "A" 491 + "U" 0 "R" 123 + "R" 123 "A" 493 + "R" 123 "A" 495 + "R" 123 "A" 494 + "U" 0 "R" 124 + "R" 124 "A" 496 + "R" 124 "A" 498 + "R" 124 "A" 497 + "U" 0 "R" 125 + "R" 125 "A" 499 + "R" 125 "A" 501 + "R" 125 "A" 500 + "U" 0 "R" 126 + "R" 126 "A" 502 + "R" 126 "A" 504 + "R" 126 "A" 503 + "U" 0 "R" 127 + "R" 127 "A" 505 + "R" 127 "A" 507 + "R" 127 "A" 506 + "U" 0 "R" 128 + "R" 128 "A" 508 + "R" 128 "A" 510 + "R" 128 "A" 509 + "U" 0 "R" 129 + "R" 129 "A" 511 + "R" 129 "A" 513 + "R" 129 "A" 512 + "U" 0 "R" 130 + "R" 130 "A" 514 + "R" 130 "A" 516 + "R" 130 "A" 515 + "U" 0 "R" 131 + "R" 131 "A" 517 + "R" 131 "A" 519 + "R" 131 "A" 518 + "U" 0 "R" 132 + "R" 132 "A" 520 + "R" 132 "A" 522 + "R" 132 "A" 521 + "U" 0 "R" 133 + "R" 133 "A" 523 + "R" 133 "A" 525 + "R" 133 "A" 524 + "U" 0 "R" 134 + "R" 134 "A" 526 + "R" 134 "A" 528 + "R" 134 "A" 527 + "U" 0 "R" 135 + "R" 135 "A" 529 + "R" 135 "A" 531 + "R" 135 "A" 530 + "U" 0 "R" 136 + "R" 136 "A" 532 + "R" 136 "A" 534 + "R" 136 "A" 533 + "U" 0 "R" 137 + "R" 137 "A" 535 + "R" 137 "A" 537 + "R" 137 "A" 536 + "U" 0 "R" 138 + "R" 138 "A" 538 + "R" 138 "A" 540 + "R" 138 "A" 539 + "U" 0 "R" 139 + "R" 139 "A" 541 + "R" 139 "A" 543 + "R" 139 "A" 542 + "U" 0 "R" 140 + "R" 140 "A" 544 + "R" 140 "A" 546 + "R" 140 "A" 545 + "U" 0 "R" 141 + "R" 141 "A" 547 + "R" 141 "A" 549 + "R" 141 "A" 548 + "U" 0 "R" 142 + "R" 142 "A" 550 + "R" 142 "A" 552 + "R" 142 "A" 551 + "U" 0 "R" 143 + "R" 143 "A" 553 + "R" 143 "A" 555 + "R" 143 "A" 554 + "U" 0 "R" 144 + "R" 144 "A" 556 + "R" 144 "A" 558 + "R" 144 "A" 557 + "U" 0 "R" 145 + "R" 145 "A" 559 + "R" 145 "A" 561 + "R" 145 "A" 560 + "U" 0 "R" 146 + "R" 146 "A" 562 + "R" 146 "A" 564 + "R" 146 "A" 563 + "U" 0 "R" 147 + "R" 147 "A" 565 + "R" 147 "A" 567 + "R" 147 "A" 566 + "U" 0 "R" 148 + "R" 148 "A" 568 + "R" 148 "A" 570 + "R" 148 "A" 569 + "U" 0 "R" 149 + "R" 149 "A" 571 + "R" 149 "A" 573 + "R" 149 "A" 572 + "U" 0 "R" 150 + "R" 150 "A" 574 + "R" 150 "A" 576 + "R" 150 "A" 575 + "U" 0 "R" 151 + "R" 151 "A" 577 + "R" 151 "A" 579 + "R" 151 "A" 578 + "U" 0 "R" 152 + "R" 152 "A" 580 + "R" 152 "A" 582 + "R" 152 "A" 581 + "U" 0 "R" 153 + "R" 153 "A" 583 + "R" 153 "A" 585 + "R" 153 "A" 584 + "U" 0 "R" 154 + "R" 154 "A" 586 + "R" 154 "A" 588 + "R" 154 "A" 587 + "U" 0 "R" 155 + "R" 155 "A" 589 + "R" 155 "A" 591 + "R" 155 "A" 590 + "U" 0 "R" 156 + "R" 156 "A" 592 + "R" 156 "A" 594 + "R" 156 "A" 593 + "U" 0 "R" 157 + "R" 157 "A" 595 + "R" 157 "A" 597 + "R" 157 "A" 596 + "U" 0 "R" 158 + "R" 158 "A" 598 + "R" 158 "A" 600 + "R" 158 "A" 599 + "U" 0 "R" 159 + "R" 159 "A" 601 + "R" 159 "A" 603 + "R" 159 "A" 602 + "U" 0 "R" 160 + "R" 160 "A" 604 + "R" 160 "A" 606 + "R" 160 "A" 605 + "U" 0 "R" 161 + "R" 161 "A" 607 + "R" 161 "A" 609 + "R" 161 "A" 608 + "U" 0 "R" 162 + "R" 162 "A" 610 + "R" 162 "A" 612 + "R" 162 "A" 611 + "U" 0 "R" 163 + "R" 163 "A" 613 + "R" 163 "A" 615 + "R" 163 "A" 614 + "U" 0 "R" 164 + "R" 164 "A" 616 + "R" 164 "A" 618 + "R" 164 "A" 617 + "U" 0 "R" 165 + "R" 165 "A" 619 + "R" 165 "A" 621 + "R" 165 "A" 620 + "U" 0 "R" 166 + "R" 166 "A" 622 + "R" 166 "A" 624 + "R" 166 "A" 623 + "U" 0 "R" 167 + "R" 167 "A" 625 + "R" 167 "A" 627 + "R" 167 "A" 626 + "U" 0 "R" 168 + "R" 168 "A" 628 + "R" 168 "A" 630 + "R" 168 "A" 629 + "U" 0 "R" 169 + "R" 169 "A" 631 + "R" 169 "A" 633 + "R" 169 "A" 632 + "U" 0 "R" 170 + "R" 170 "A" 634 + "R" 170 "A" 636 + "R" 170 "A" 635 + "U" 0 "R" 171 + "R" 171 "A" 637 + "R" 171 "A" 639 + "R" 171 "A" 638 + "U" 0 "R" 172 + "R" 172 "A" 640 + "R" 172 "A" 642 + "R" 172 "A" 641 + "U" 0 "R" 173 + "R" 173 "A" 643 + "R" 173 "A" 645 + "R" 173 "A" 644 + "U" 0 "R" 174 + "R" 174 "A" 646 + "R" 174 "A" 648 + "R" 174 "A" 647 + "U" 0 "R" 175 + "R" 175 "A" 649 + "R" 175 "A" 651 + "R" 175 "A" 650 + "U" 0 "R" 176 + "R" 176 "A" 652 + "R" 176 "A" 654 + "R" 176 "A" 653 + "U" 0 "R" 177 + "R" 177 "A" 655 + "R" 177 "A" 657 + "R" 177 "A" 656 + "U" 0 "R" 178 + "R" 178 "A" 658 + "R" 178 "A" 660 + "R" 178 "A" 659 + "U" 0 "R" 179 + "R" 179 "A" 661 + "R" 179 "A" 663 + "R" 179 "A" 662 + "U" 0 "R" 180 + "R" 180 "A" 664 + "R" 180 "A" 666 + "R" 180 "A" 665 + "U" 0 "R" 181 + "R" 181 "A" 667 + "R" 181 "A" 669 + "R" 181 "A" 668 + "U" 0 "R" 182 + "R" 182 "A" 670 + "R" 182 "A" 672 + "R" 182 "A" 671 + "U" 0 "R" 183 + "R" 183 "A" 673 + "R" 183 "A" 675 + "R" 183 "A" 674 + "U" 0 "R" 184 + "R" 184 "A" 676 + "R" 184 "A" 678 + "R" 184 "A" 677 + "U" 0 "R" 185 + "R" 185 "A" 679 + "R" 185 "A" 681 + "R" 185 "A" 680 + "U" 0 "R" 186 + "R" 186 "A" 682 + "R" 186 "A" 684 + "R" 186 "A" 683 + "U" 0 "R" 187 + "R" 187 "A" 685 + "R" 187 "A" 687 + "R" 187 "A" 686 + "U" 0 "R" 188 + "R" 188 "A" 688 + "R" 188 "A" 690 + "R" 188 "A" 689 + "U" 0 "R" 189 + "R" 189 "A" 691 + "R" 189 "A" 693 + "R" 189 "A" 692 + "U" 0 "R" 190 + "R" 190 "A" 694 + "R" 190 "A" 696 + "R" 190 "A" 695 + "U" 0 "R" 191 + "R" 191 "A" 697 + "R" 191 "A" 699 + "R" 191 "A" 698 + "U" 0 "R" 192 + "R" 192 "A" 700 + "R" 192 "A" 702 + "R" 192 "A" 701 + "U" 0 "R" 193 + "R" 193 "A" 703 + "R" 193 "A" 705 + "R" 193 "A" 704 + "U" 0 "R" 194 + "R" 194 "A" 706 + "R" 194 "A" 708 + "R" 194 "A" 707 + "U" 0 "R" 195 + "R" 195 "A" 709 + "R" 195 "A" 711 + "R" 195 "A" 710 + "U" 0 "R" 196 + "R" 196 "A" 712 + "R" 196 "A" 714 + "R" 196 "A" 713 + "U" 0 "R" 197 + "R" 197 "A" 715 + "R" 197 "A" 717 + "R" 197 "A" 716 + "U" 0 "R" 198 + "R" 198 "A" 718 + "R" 198 "A" 720 + "R" 198 "A" 719 + "U" 0 "R" 199 + "R" 199 "A" 721 + "R" 199 "A" 723 + "R" 199 "A" 722 + "U" 0 "R" 200 + "R" 200 "A" 724 + "R" 200 "A" 726 + "R" 200 "A" 725 + "U" 0 "R" 201 + "R" 201 "A" 727 + "R" 201 "A" 729 + "R" 201 "A" 728 + "U" 0 "R" 202 + "R" 202 "A" 730 + "R" 202 "A" 732 + "R" 202 "A" 731 + "U" 0 "R" 203 + "R" 203 "A" 733 + "R" 203 "A" 735 + "R" 203 "A" 734 + "U" 0 "R" 204 + "R" 204 "A" 736 + "R" 204 "A" 738 + "R" 204 "A" 737 + "U" 0 "R" 205 + "R" 205 "A" 739 + "R" 205 "A" 741 + "R" 205 "A" 740 + "U" 0 "R" 206 + "R" 206 "A" 742 + "R" 206 "A" 744 + "R" 206 "A" 743 + "U" 0 "R" 207 + "R" 207 "A" 745 + "R" 207 "A" 747 + "R" 207 "A" 746 + "U" 0 "R" 208 + "R" 208 "A" 748 + "R" 208 "A" 750 + "R" 208 "A" 749 + "U" 0 "R" 209 + "R" 209 "A" 751 + "R" 209 "A" 753 + "R" 209 "A" 752 + "U" 0 "R" 210 + "R" 210 "A" 754 + "R" 210 "A" 756 + "R" 210 "A" 755 + "U" 0 "R" 211 + "R" 211 "A" 757 + "R" 211 "A" 759 + "R" 211 "A" 758 + "U" 0 "R" 212 + "R" 212 "A" 760 + "R" 212 "A" 762 + "R" 212 "A" 761 + "U" 0 "R" 213 + "R" 213 "A" 763 + "R" 213 "A" 765 + "R" 213 "A" 764 + "U" 0 "R" 214 + "R" 214 "A" 766 + "R" 214 "A" 768 + "R" 214 "A" 767 + "U" 0 "R" 215 + "R" 215 "A" 769 + "R" 215 "A" 771 + "R" 215 "A" 770 + "U" 0 "R" 216 + "R" 216 "A" 772 + "R" 216 "A" 774 + "R" 216 "A" 773 + "U" 0 "R" 217 + "R" 217 "A" 775 + "R" 217 "A" 777 + "R" 217 "A" 776 + "U" 0 "R" 218 + "R" 218 "A" 778 + "R" 218 "A" 780 + "R" 218 "A" 779 + "U" 0 "R" 219 + "R" 219 "A" 781 + "R" 219 "A" 783 + "R" 219 "A" 782 + "U" 0 "R" 220 + "R" 220 "A" 784 + "R" 220 "A" 786 + "R" 220 "A" 785 + "U" 0 "R" 221 + "R" 221 "A" 787 + "R" 221 "A" 789 + "R" 221 "A" 788 + "U" 0 "R" 222 + "R" 222 "A" 790 + "R" 222 "A" 792 + "R" 222 "A" 791 + "U" 0 "R" 223 + "R" 223 "A" 793 + "R" 223 "A" 795 + "R" 223 "A" 794 +!entry.ISOWAT20.unit.name single str + "" +!entry.ISOWAT20.unit.positions table dbl x dbl y dbl z + -6.325931 -4.047514 4.118457 + -7.732931 -3.473514 4.202457 + -8.549931 -3.715514 2.950457 + -8.259931 -3.044514 2.142457 + -9.582931 -3.481514 3.209457 + 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-1.274931 1.676486 4.217457 + -2.750931 1.646486 3.883457 + 4.077069 3.932486 1.607457 + 3.297069 3.497486 1.951457 + 4.376069 4.491486 2.324457 + 5.110069 -2.589514 6.854457 + 5.991069 -2.222514 6.929457 + 4.869069 -2.817514 7.752457 +!entry.ISOWAT20.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 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"WAT" 20 4 184 "w" 184 + "WAT" 21 4 187 "w" 187 + "WAT" 22 4 190 "w" 190 + "WAT" 23 4 193 "w" 193 + "WAT" 24 4 196 "w" 196 + "WAT" 25 4 199 "w" 199 + "WAT" 26 4 202 "w" 202 + "WAT" 27 4 205 "w" 205 + "WAT" 28 4 208 "w" 208 + "WAT" 29 4 211 "w" 211 + "WAT" 30 4 214 "w" 214 + "WAT" 31 4 217 "w" 217 + "WAT" 32 4 220 "w" 220 + "WAT" 33 4 223 "w" 223 + "WAT" 34 4 226 "w" 226 + "WAT" 35 4 229 "w" 229 + "WAT" 36 4 232 "w" 232 + "WAT" 37 4 235 "w" 235 + "WAT" 38 4 238 "w" 238 + "WAT" 39 4 241 "w" 241 + "WAT" 40 4 244 "w" 244 + "WAT" 41 4 247 "w" 247 + "WAT" 42 4 250 "w" 250 + "WAT" 43 4 253 "w" 253 + "WAT" 44 4 256 "w" 256 + "WAT" 45 4 259 "w" 259 + "WAT" 46 4 262 "w" 262 + "WAT" 47 4 265 "w" 265 + "WAT" 48 4 268 "w" 268 + "WAT" 49 4 271 "w" 271 + "WAT" 50 4 274 "w" 274 + "WAT" 51 4 277 "w" 277 + "WAT" 52 4 280 "w" 280 + "WAT" 53 4 283 "w" 283 + "WAT" 54 4 286 "w" 286 + "WAT" 55 4 289 "w" 289 + "WAT" 56 4 292 "w" 292 + "WAT" 57 4 295 "w" 295 + "WAT" 58 4 298 "w" 298 + "WAT" 59 4 301 "w" 301 + 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0.417000 +!entry.WAT.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg + "O" "OW" 0 -1 0.0 + "H1" "HW" 0 -1 0.0 + "H2" "HW" 0 -1 0.0 +!entry.WAT.unit.boundbox array dbl + -1.000000 + 0.0 + 0.0 + 0.0 + 0.0 +!entry.WAT.unit.childsequence single int + 2 +!entry.WAT.unit.connect array int + 0 + 0 +!entry.WAT.unit.connectivity table int atom1x int atom2x int flags + 2 3 1 + 1 2 1 + 1 3 1 +!entry.WAT.unit.hierarchy table str abovetype int abovex str belowtype int belowx + "U" 0 "R" 1 + "R" 1 "A" 2 + "R" 1 "A" 3 + "R" 1 "A" 1 +!entry.WAT.unit.name single str + "Water" +!entry.WAT.unit.positions table dbl x dbl y dbl z + 0.0 0.0 0.0 + 0.957200 0.0 0.0 + -0.239988 0.926627 0.0 +!entry.WAT.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x + 0 0 0 0 0 0 +!entry.WAT.unit.residues table str name int seq int childseq int startatomx str restype int imagingx + "WAT" 1 4 1 "w" 1 +!entry.WAT.unit.residuesPdbSequenceNumber array int + 0 +!entry.WAT.unit.solventcap array dbl + -1.000000 + 0.0 + 0.0 + 0.0 + 0.0 +!entry.WAT.unit.velocities table dbl x dbl y dbl z + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 diff --git a/data/solvents/ISOWAT5_ok.off b/data/solvents/ISOWAT5_ok.off new file mode 100644 index 0000000..d6b7f4d --- /dev/null +++ b/data/solvents/ISOWAT5_ok.off @@ -0,0 +1,7305 @@ +!!index array str + "ISO" + "ISOWAT5" + "WAT" +!entry.ISO.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg + "C1" "CT" 0 1 131072 1 6 -0.428200 + "C2" "CT" 0 1 131072 2 6 0.637800 + "C3" "CT" 0 1 131072 3 6 -0.428100 + "H1" "HC" 0 1 131072 4 1 0.102700 + "H2" "HC" 0 1 131072 5 1 0.102700 + "H3" "HC" 0 1 131072 6 1 0.102700 + "O1" "OH" 0 1 131072 7 8 -0.742600 + "H4" "HO" 0 1 131072 8 1 0.420200 + "H5" "H1" 0 1 131072 9 1 -0.075300 + "H6" "HC" 0 1 131072 10 1 0.102700 + "H7" "HC" 0 1 131072 11 1 0.102700 + "H8" "HC" 0 1 131072 12 1 0.102700 +!entry.ISO.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg + "C1" "CT" 0 -1 0.0 + "C2" "CT" 0 -1 0.0 + "C3" "CT" 0 -1 0.0 + "H1" "HC" 0 -1 0.0 + "H2" "HC" 0 -1 0.0 + "H3" "HC" 0 -1 0.0 + "O1" "OH" 0 -1 0.0 + "H4" "HO" 0 -1 0.0 + "H5" "H1" 0 -1 0.0 + "H6" "HC" 0 -1 0.0 + "H7" "HC" 0 -1 0.0 + "H8" "HC" 0 -1 0.0 +!entry.ISO.unit.boundbox array dbl + -1.000000 + 0.0 + 0.0 + 0.0 + 0.0 +!entry.ISO.unit.childsequence single int + 2 +!entry.ISO.unit.connect array int + 0 + 0 +!entry.ISO.unit.connectivity table int atom1x int atom2x int flags + 1 2 1 + 1 10 1 + 1 11 1 + 1 12 1 + 2 3 1 + 2 7 1 + 2 9 1 + 3 4 1 + 3 5 1 + 3 6 1 + 7 8 1 +!entry.ISO.unit.hierarchy table str abovetype int abovex str belowtype int belowx + "U" 0 "R" 1 + "R" 1 "A" 1 + "R" 1 "A" 2 + "R" 1 "A" 3 + "R" 1 "A" 4 + "R" 1 "A" 5 + "R" 1 "A" 6 + "R" 1 "A" 7 + "R" 1 "A" 8 + "R" 1 "A" 9 + "R" 1 "A" 10 + "R" 1 "A" 11 + "R" 1 "A" 12 +!entry.ISO.unit.name single str + "Isopropanol" +!entry.ISO.unit.positions table dbl x dbl y dbl z + 1.324000 -0.550000 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int seq int elmnt dbl chg + "C1" "CT" 0 1 131072 1 6 -0.428200 + "C2" "CT" 0 1 131072 2 6 0.637800 + "C3" "CT" 0 1 131072 3 6 -0.428100 + "H1" "HC" 0 1 131072 4 1 0.102700 + "H2" "HC" 0 1 131072 5 1 0.102700 + "H3" "HC" 0 1 131072 6 1 0.102700 + "O1" "OH" 0 1 131072 7 8 -0.742600 + "H4" "HO" 0 1 131072 8 1 0.420200 + "H5" "H1" 0 1 131072 9 1 -0.075300 + "H6" "HC" 0 1 131072 10 1 0.102700 + "H7" "HC" 0 1 131072 11 1 0.102700 + "H8" "HC" 0 1 131072 12 1 0.102700 + "C1" "CT" 0 2 131072 1 6 -0.428200 + "C2" "CT" 0 2 131072 2 6 0.637800 + "C3" "CT" 0 2 131072 3 6 -0.428100 + "H1" "HC" 0 2 131072 4 1 0.102700 + "H2" "HC" 0 2 131072 5 1 0.102700 + "H3" "HC" 0 2 131072 6 1 0.102700 + "O1" "OH" 0 2 131072 7 8 -0.742600 + "H4" "HO" 0 2 131072 8 1 0.420200 + "H5" "H1" 0 2 131072 9 1 -0.075300 + "H6" "HC" 0 2 131072 10 1 0.102700 + "H7" "HC" 0 2 131072 11 1 0.102700 + "H8" "HC" 0 2 131072 12 1 0.102700 + "C1" "CT" 0 3 131072 1 6 -0.428200 + "C2" "CT" 0 3 131072 2 6 0.637800 + "C3" "CT" 0 3 131072 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738 736 1 + 737 738 1 + 737 736 1 + 741 739 1 + 740 741 1 + 740 739 1 + 744 742 1 + 743 744 1 + 743 742 1 + 747 745 1 + 746 747 1 + 746 745 1 + 750 748 1 + 749 750 1 + 749 748 1 + 753 751 1 + 752 753 1 + 752 751 1 + 756 754 1 + 755 756 1 + 755 754 1 + 759 757 1 + 758 759 1 + 758 757 1 + 762 760 1 + 761 762 1 + 761 760 1 + 765 763 1 + 764 765 1 + 764 763 1 + 768 766 1 + 767 768 1 + 767 766 1 + 771 769 1 + 770 771 1 + 770 769 1 + 774 772 1 + 773 774 1 + 773 772 1 + 777 775 1 + 776 777 1 + 776 775 1 + 780 778 1 + 779 780 1 + 779 778 1 + 783 781 1 + 782 783 1 + 782 781 1 + 786 784 1 + 785 786 1 + 785 784 1 + 789 787 1 + 788 789 1 + 788 787 1 + 792 790 1 + 791 792 1 + 791 790 1 + 795 793 1 + 794 795 1 + 794 793 1 + 798 796 1 + 797 798 1 + 797 796 1 + 801 799 1 + 800 801 1 + 800 799 1 + 804 802 1 + 803 804 1 + 803 802 1 + 807 805 1 + 806 807 1 + 806 805 1 + 810 808 1 + 809 810 1 + 809 808 1 + 813 811 1 + 812 813 1 + 812 811 1 + 816 814 1 + 815 816 1 + 815 814 1 + 819 817 1 + 818 819 1 + 818 817 1 + 822 820 1 + 821 822 1 + 821 820 1 + 825 823 1 + 824 825 1 + 824 823 1 + 828 826 1 + 827 828 1 + 827 826 1 + 831 829 1 + 830 831 1 + 830 829 1 + 834 832 1 + 833 834 1 + 833 832 1 + 837 835 1 + 836 837 1 + 836 835 1 + 840 838 1 + 839 840 1 + 839 838 1 + 843 841 1 + 842 843 1 + 842 841 1 + 846 844 1 + 845 846 1 + 845 844 1 + 849 847 1 + 848 849 1 + 848 847 1 + 852 850 1 + 851 852 1 + 851 850 1 + 855 853 1 + 854 855 1 + 854 853 1 + 858 856 1 + 857 858 1 + 857 856 1 + 861 859 1 + 860 861 1 + 860 859 1 + 864 862 1 + 863 864 1 + 863 862 1 + 867 865 1 + 866 867 1 + 866 865 1 + 870 868 1 + 869 870 1 + 869 868 1 + 873 871 1 + 872 873 1 + 872 871 1 + 876 874 1 + 875 876 1 + 875 874 1 + 879 877 1 + 878 879 1 + 878 877 1 + 882 880 1 + 881 882 1 + 881 880 1 + 885 883 1 + 884 885 1 + 884 883 1 + 888 886 1 + 887 888 1 + 887 886 1 + 891 889 1 + 890 891 1 + 890 889 1 + 894 892 1 + 893 894 1 + 893 892 1 + 897 895 1 + 896 897 1 + 896 895 1 + 900 898 1 + 899 900 1 + 899 898 1 + 903 901 1 + 902 903 1 + 902 901 1 + 906 904 1 + 905 906 1 + 905 904 1 + 909 907 1 + 908 909 1 + 908 907 1 + 912 910 1 + 911 912 1 + 911 910 1 + 915 913 1 + 914 915 1 + 914 913 1 + 918 916 1 + 917 918 1 + 917 916 1 + 921 919 1 + 920 921 1 + 920 919 1 + 924 922 1 + 923 924 1 + 923 922 1 + 927 925 1 + 926 927 1 + 926 925 1 + 930 928 1 + 929 930 1 + 929 928 1 + 933 931 1 + 932 933 1 + 932 931 1 + 936 934 1 + 935 936 1 + 935 934 1 + 939 937 1 + 938 939 1 + 938 937 1 + 942 940 1 + 941 942 1 + 941 940 1 + 945 943 1 + 944 945 1 + 944 943 1 + 948 946 1 + 947 948 1 + 947 946 1 + 951 949 1 + 950 951 1 + 950 949 1 + 954 952 1 + 953 954 1 + 953 952 1 + 957 955 1 + 956 957 1 + 956 955 1 + 960 958 1 + 959 960 1 + 959 958 1 + 963 961 1 + 962 963 1 + 962 961 1 + 966 964 1 + 965 966 1 + 965 964 1 + 969 967 1 + 968 969 1 + 968 967 1 + 972 970 1 + 971 972 1 + 971 970 1 + 975 973 1 + 974 975 1 + 974 973 1 + 978 976 1 + 977 978 1 + 977 976 1 +!entry.ISOWAT5.unit.hierarchy table str abovetype int abovex str belowtype int belowx + "U" 0 "R" 1 + "R" 1 "A" 12 + "R" 1 "A" 11 + "R" 1 "A" 10 + "R" 1 "A" 9 + "R" 1 "A" 8 + "R" 1 "A" 7 + "R" 1 "A" 6 + "R" 1 "A" 5 + "R" 1 "A" 4 + "R" 1 "A" 3 + "R" 1 "A" 2 + "R" 1 "A" 1 + "U" 0 "R" 2 + "R" 2 "A" 24 + "R" 2 "A" 23 + "R" 2 "A" 22 + "R" 2 "A" 21 + "R" 2 "A" 20 + "R" 2 "A" 19 + "R" 2 "A" 18 + "R" 2 "A" 17 + "R" 2 "A" 16 + "R" 2 "A" 15 + "R" 2 "A" 14 + "R" 2 "A" 13 + "U" 0 "R" 3 + "R" 3 "A" 36 + "R" 3 "A" 35 + "R" 3 "A" 34 + "R" 3 "A" 33 + "R" 3 "A" 32 + "R" 3 "A" 31 + "R" 3 "A" 30 + "R" 3 "A" 29 + "R" 3 "A" 28 + "R" 3 "A" 27 + "R" 3 "A" 26 + "R" 3 "A" 25 + "U" 0 "R" 4 + "R" 4 "A" 48 + "R" 4 "A" 47 + "R" 4 "A" 46 + "R" 4 "A" 45 + "R" 4 "A" 44 + "R" 4 "A" 43 + "R" 4 "A" 42 + "R" 4 "A" 41 + "R" 4 "A" 40 + "R" 4 "A" 39 + "R" 4 "A" 38 + "R" 4 "A" 37 + "U" 0 "R" 5 + "R" 5 "A" 49 + "R" 5 "A" 51 + "R" 5 "A" 50 + "U" 0 "R" 6 + "R" 6 "A" 52 + "R" 6 "A" 54 + "R" 6 "A" 53 + "U" 0 "R" 7 + "R" 7 "A" 55 + "R" 7 "A" 57 + "R" 7 "A" 56 + "U" 0 "R" 8 + "R" 8 "A" 58 + "R" 8 "A" 60 + "R" 8 "A" 59 + "U" 0 "R" 9 + "R" 9 "A" 61 + "R" 9 "A" 63 + "R" 9 "A" 62 + "U" 0 "R" 10 + "R" 10 "A" 64 + "R" 10 "A" 66 + "R" 10 "A" 65 + "U" 0 "R" 11 + "R" 11 "A" 67 + "R" 11 "A" 69 + "R" 11 "A" 68 + "U" 0 "R" 12 + "R" 12 "A" 70 + "R" 12 "A" 72 + "R" 12 "A" 71 + "U" 0 "R" 13 + "R" 13 "A" 73 + "R" 13 "A" 75 + "R" 13 "A" 74 + "U" 0 "R" 14 + "R" 14 "A" 76 + "R" 14 "A" 78 + "R" 14 "A" 77 + "U" 0 "R" 15 + "R" 15 "A" 79 + "R" 15 "A" 81 + "R" 15 "A" 80 + "U" 0 "R" 16 + "R" 16 "A" 82 + "R" 16 "A" 84 + "R" 16 "A" 83 + "U" 0 "R" 17 + "R" 17 "A" 85 + "R" 17 "A" 87 + "R" 17 "A" 86 + "U" 0 "R" 18 + "R" 18 "A" 88 + "R" 18 "A" 90 + "R" 18 "A" 89 + "U" 0 "R" 19 + "R" 19 "A" 91 + "R" 19 "A" 93 + "R" 19 "A" 92 + "U" 0 "R" 20 + "R" 20 "A" 94 + "R" 20 "A" 96 + "R" 20 "A" 95 + "U" 0 "R" 21 + "R" 21 "A" 97 + "R" 21 "A" 99 + "R" 21 "A" 98 + "U" 0 "R" 22 + "R" 22 "A" 100 + "R" 22 "A" 102 + "R" 22 "A" 101 + "U" 0 "R" 23 + "R" 23 "A" 103 + "R" 23 "A" 105 + "R" 23 "A" 104 + "U" 0 "R" 24 + "R" 24 "A" 106 + "R" 24 "A" 108 + "R" 24 "A" 107 + "U" 0 "R" 25 + "R" 25 "A" 109 + "R" 25 "A" 111 + "R" 25 "A" 110 + "U" 0 "R" 26 + "R" 26 "A" 112 + "R" 26 "A" 114 + "R" 26 "A" 113 + "U" 0 "R" 27 + "R" 27 "A" 115 + "R" 27 "A" 117 + "R" 27 "A" 116 + "U" 0 "R" 28 + "R" 28 "A" 118 + "R" 28 "A" 120 + "R" 28 "A" 119 + "U" 0 "R" 29 + "R" 29 "A" 121 + "R" 29 "A" 123 + "R" 29 "A" 122 + "U" 0 "R" 30 + "R" 30 "A" 124 + "R" 30 "A" 126 + "R" 30 "A" 125 + "U" 0 "R" 31 + "R" 31 "A" 127 + "R" 31 "A" 129 + "R" 31 "A" 128 + "U" 0 "R" 32 + "R" 32 "A" 130 + "R" 32 "A" 132 + "R" 32 "A" 131 + "U" 0 "R" 33 + "R" 33 "A" 133 + "R" 33 "A" 135 + "R" 33 "A" 134 + "U" 0 "R" 34 + "R" 34 "A" 136 + "R" 34 "A" 138 + "R" 34 "A" 137 + "U" 0 "R" 35 + "R" 35 "A" 139 + "R" 35 "A" 141 + "R" 35 "A" 140 + "U" 0 "R" 36 + "R" 36 "A" 142 + "R" 36 "A" 144 + "R" 36 "A" 143 + "U" 0 "R" 37 + "R" 37 "A" 145 + "R" 37 "A" 147 + "R" 37 "A" 146 + "U" 0 "R" 38 + "R" 38 "A" 148 + "R" 38 "A" 150 + "R" 38 "A" 149 + "U" 0 "R" 39 + "R" 39 "A" 151 + "R" 39 "A" 153 + "R" 39 "A" 152 + "U" 0 "R" 40 + "R" 40 "A" 154 + "R" 40 "A" 156 + "R" 40 "A" 155 + "U" 0 "R" 41 + "R" 41 "A" 157 + "R" 41 "A" 159 + "R" 41 "A" 158 + "U" 0 "R" 42 + "R" 42 "A" 160 + "R" 42 "A" 162 + "R" 42 "A" 161 + "U" 0 "R" 43 + "R" 43 "A" 163 + "R" 43 "A" 165 + "R" 43 "A" 164 + "U" 0 "R" 44 + "R" 44 "A" 166 + "R" 44 "A" 168 + "R" 44 "A" 167 + "U" 0 "R" 45 + "R" 45 "A" 169 + "R" 45 "A" 171 + "R" 45 "A" 170 + "U" 0 "R" 46 + "R" 46 "A" 172 + "R" 46 "A" 174 + "R" 46 "A" 173 + "U" 0 "R" 47 + "R" 47 "A" 175 + "R" 47 "A" 177 + "R" 47 "A" 176 + "U" 0 "R" 48 + "R" 48 "A" 178 + "R" 48 "A" 180 + "R" 48 "A" 179 + "U" 0 "R" 49 + "R" 49 "A" 181 + "R" 49 "A" 183 + "R" 49 "A" 182 + "U" 0 "R" 50 + "R" 50 "A" 184 + "R" 50 "A" 186 + "R" 50 "A" 185 + "U" 0 "R" 51 + "R" 51 "A" 187 + "R" 51 "A" 189 + "R" 51 "A" 188 + "U" 0 "R" 52 + "R" 52 "A" 190 + "R" 52 "A" 192 + "R" 52 "A" 191 + "U" 0 "R" 53 + "R" 53 "A" 193 + "R" 53 "A" 195 + "R" 53 "A" 194 + "U" 0 "R" 54 + "R" 54 "A" 196 + "R" 54 "A" 198 + "R" 54 "A" 197 + "U" 0 "R" 55 + "R" 55 "A" 199 + "R" 55 "A" 201 + "R" 55 "A" 200 + "U" 0 "R" 56 + "R" 56 "A" 202 + "R" 56 "A" 204 + "R" 56 "A" 203 + "U" 0 "R" 57 + "R" 57 "A" 205 + "R" 57 "A" 207 + "R" 57 "A" 206 + "U" 0 "R" 58 + "R" 58 "A" 208 + "R" 58 "A" 210 + "R" 58 "A" 209 + "U" 0 "R" 59 + "R" 59 "A" 211 + "R" 59 "A" 213 + "R" 59 "A" 212 + "U" 0 "R" 60 + "R" 60 "A" 214 + "R" 60 "A" 216 + "R" 60 "A" 215 + "U" 0 "R" 61 + "R" 61 "A" 217 + "R" 61 "A" 219 + "R" 61 "A" 218 + "U" 0 "R" 62 + "R" 62 "A" 220 + "R" 62 "A" 222 + "R" 62 "A" 221 + "U" 0 "R" 63 + "R" 63 "A" 223 + "R" 63 "A" 225 + "R" 63 "A" 224 + "U" 0 "R" 64 + "R" 64 "A" 226 + "R" 64 "A" 228 + "R" 64 "A" 227 + "U" 0 "R" 65 + "R" 65 "A" 229 + "R" 65 "A" 231 + "R" 65 "A" 230 + "U" 0 "R" 66 + "R" 66 "A" 232 + "R" 66 "A" 234 + "R" 66 "A" 233 + "U" 0 "R" 67 + "R" 67 "A" 235 + "R" 67 "A" 237 + "R" 67 "A" 236 + "U" 0 "R" 68 + "R" 68 "A" 238 + "R" 68 "A" 240 + "R" 68 "A" 239 + "U" 0 "R" 69 + "R" 69 "A" 241 + "R" 69 "A" 243 + "R" 69 "A" 242 + "U" 0 "R" 70 + "R" 70 "A" 244 + "R" 70 "A" 246 + "R" 70 "A" 245 + "U" 0 "R" 71 + "R" 71 "A" 247 + "R" 71 "A" 249 + "R" 71 "A" 248 + "U" 0 "R" 72 + "R" 72 "A" 250 + "R" 72 "A" 252 + "R" 72 "A" 251 + "U" 0 "R" 73 + "R" 73 "A" 253 + "R" 73 "A" 255 + "R" 73 "A" 254 + "U" 0 "R" 74 + "R" 74 "A" 256 + "R" 74 "A" 258 + "R" 74 "A" 257 + "U" 0 "R" 75 + "R" 75 "A" 259 + "R" 75 "A" 261 + "R" 75 "A" 260 + "U" 0 "R" 76 + "R" 76 "A" 262 + "R" 76 "A" 264 + "R" 76 "A" 263 + "U" 0 "R" 77 + "R" 77 "A" 265 + "R" 77 "A" 267 + "R" 77 "A" 266 + "U" 0 "R" 78 + "R" 78 "A" 268 + "R" 78 "A" 270 + "R" 78 "A" 269 + "U" 0 "R" 79 + "R" 79 "A" 271 + "R" 79 "A" 273 + "R" 79 "A" 272 + "U" 0 "R" 80 + "R" 80 "A" 274 + "R" 80 "A" 276 + "R" 80 "A" 275 + "U" 0 "R" 81 + "R" 81 "A" 277 + "R" 81 "A" 279 + "R" 81 "A" 278 + "U" 0 "R" 82 + "R" 82 "A" 280 + "R" 82 "A" 282 + "R" 82 "A" 281 + "U" 0 "R" 83 + "R" 83 "A" 283 + "R" 83 "A" 285 + "R" 83 "A" 284 + "U" 0 "R" 84 + "R" 84 "A" 286 + "R" 84 "A" 288 + "R" 84 "A" 287 + "U" 0 "R" 85 + "R" 85 "A" 289 + "R" 85 "A" 291 + "R" 85 "A" 290 + "U" 0 "R" 86 + "R" 86 "A" 292 + "R" 86 "A" 294 + "R" 86 "A" 293 + "U" 0 "R" 87 + "R" 87 "A" 295 + "R" 87 "A" 297 + "R" 87 "A" 296 + "U" 0 "R" 88 + "R" 88 "A" 298 + "R" 88 "A" 300 + "R" 88 "A" 299 + "U" 0 "R" 89 + "R" 89 "A" 301 + "R" 89 "A" 303 + "R" 89 "A" 302 + "U" 0 "R" 90 + "R" 90 "A" 304 + "R" 90 "A" 306 + "R" 90 "A" 305 + "U" 0 "R" 91 + "R" 91 "A" 307 + "R" 91 "A" 309 + "R" 91 "A" 308 + "U" 0 "R" 92 + "R" 92 "A" 310 + "R" 92 "A" 312 + "R" 92 "A" 311 + "U" 0 "R" 93 + "R" 93 "A" 313 + "R" 93 "A" 315 + "R" 93 "A" 314 + "U" 0 "R" 94 + "R" 94 "A" 316 + "R" 94 "A" 318 + "R" 94 "A" 317 + "U" 0 "R" 95 + "R" 95 "A" 319 + "R" 95 "A" 321 + "R" 95 "A" 320 + "U" 0 "R" 96 + "R" 96 "A" 322 + "R" 96 "A" 324 + "R" 96 "A" 323 + "U" 0 "R" 97 + "R" 97 "A" 325 + "R" 97 "A" 327 + "R" 97 "A" 326 + "U" 0 "R" 98 + "R" 98 "A" 328 + "R" 98 "A" 330 + "R" 98 "A" 329 + "U" 0 "R" 99 + "R" 99 "A" 331 + "R" 99 "A" 333 + "R" 99 "A" 332 + "U" 0 "R" 100 + "R" 100 "A" 334 + "R" 100 "A" 336 + "R" 100 "A" 335 + "U" 0 "R" 101 + "R" 101 "A" 337 + "R" 101 "A" 339 + "R" 101 "A" 338 + "U" 0 "R" 102 + "R" 102 "A" 340 + "R" 102 "A" 342 + "R" 102 "A" 341 + "U" 0 "R" 103 + "R" 103 "A" 343 + "R" 103 "A" 345 + "R" 103 "A" 344 + "U" 0 "R" 104 + "R" 104 "A" 346 + "R" 104 "A" 348 + "R" 104 "A" 347 + "U" 0 "R" 105 + "R" 105 "A" 349 + "R" 105 "A" 351 + "R" 105 "A" 350 + "U" 0 "R" 106 + "R" 106 "A" 352 + "R" 106 "A" 354 + "R" 106 "A" 353 + "U" 0 "R" 107 + "R" 107 "A" 355 + "R" 107 "A" 357 + "R" 107 "A" 356 + "U" 0 "R" 108 + "R" 108 "A" 358 + "R" 108 "A" 360 + "R" 108 "A" 359 + "U" 0 "R" 109 + "R" 109 "A" 361 + "R" 109 "A" 363 + "R" 109 "A" 362 + "U" 0 "R" 110 + "R" 110 "A" 364 + "R" 110 "A" 366 + "R" 110 "A" 365 + "U" 0 "R" 111 + "R" 111 "A" 367 + "R" 111 "A" 369 + "R" 111 "A" 368 + "U" 0 "R" 112 + "R" 112 "A" 370 + "R" 112 "A" 372 + "R" 112 "A" 371 + "U" 0 "R" 113 + "R" 113 "A" 373 + "R" 113 "A" 375 + "R" 113 "A" 374 + "U" 0 "R" 114 + "R" 114 "A" 376 + "R" 114 "A" 378 + 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52 "w" 52 + "WAT" 7 4 55 "w" 55 + "WAT" 8 4 58 "w" 58 + "WAT" 9 4 61 "w" 61 + "WAT" 10 4 64 "w" 64 + "WAT" 11 4 67 "w" 67 + "WAT" 12 4 70 "w" 70 + "WAT" 13 4 73 "w" 73 + "WAT" 14 4 76 "w" 76 + "WAT" 15 4 79 "w" 79 + "WAT" 16 4 82 "w" 82 + "WAT" 17 4 85 "w" 85 + "WAT" 18 4 88 "w" 88 + "WAT" 19 4 91 "w" 91 + "WAT" 20 4 94 "w" 94 + "WAT" 21 4 97 "w" 97 + "WAT" 22 4 100 "w" 100 + "WAT" 23 4 103 "w" 103 + "WAT" 24 4 106 "w" 106 + "WAT" 25 4 109 "w" 109 + "WAT" 26 4 112 "w" 112 + "WAT" 27 4 115 "w" 115 + "WAT" 28 4 118 "w" 118 + "WAT" 29 4 121 "w" 121 + "WAT" 30 4 124 "w" 124 + "WAT" 31 4 127 "w" 127 + "WAT" 32 4 130 "w" 130 + "WAT" 33 4 133 "w" 133 + "WAT" 34 4 136 "w" 136 + "WAT" 35 4 139 "w" 139 + "WAT" 36 4 142 "w" 142 + "WAT" 37 4 145 "w" 145 + "WAT" 38 4 148 "w" 148 + "WAT" 39 4 151 "w" 151 + "WAT" 40 4 154 "w" 154 + "WAT" 41 4 157 "w" 157 + "WAT" 42 4 160 "w" 160 + "WAT" 43 4 163 "w" 163 + "WAT" 44 4 166 "w" 166 + "WAT" 45 4 169 "w" 169 + "WAT" 46 4 172 "w" 172 + "WAT" 47 4 175 "w" 175 + "WAT" 48 4 178 "w" 178 + "WAT" 49 4 181 "w" 181 + "WAT" 50 4 184 "w" 184 + "WAT" 51 4 187 "w" 187 + "WAT" 52 4 190 "w" 190 + "WAT" 53 4 193 "w" 193 + "WAT" 54 4 196 "w" 196 + "WAT" 55 4 199 "w" 199 + "WAT" 56 4 202 "w" 202 + "WAT" 57 4 205 "w" 205 + "WAT" 58 4 208 "w" 208 + "WAT" 59 4 211 "w" 211 + "WAT" 60 4 214 "w" 214 + "WAT" 61 4 217 "w" 217 + "WAT" 62 4 220 "w" 220 + "WAT" 63 4 223 "w" 223 + "WAT" 64 4 226 "w" 226 + "WAT" 65 4 229 "w" 229 + "WAT" 66 4 232 "w" 232 + "WAT" 67 4 235 "w" 235 + "WAT" 68 4 238 "w" 238 + "WAT" 69 4 241 "w" 241 + "WAT" 70 4 244 "w" 244 + "WAT" 71 4 247 "w" 247 + "WAT" 72 4 250 "w" 250 + "WAT" 73 4 253 "w" 253 + "WAT" 74 4 256 "w" 256 + "WAT" 75 4 259 "w" 259 + "WAT" 76 4 262 "w" 262 + "WAT" 77 4 265 "w" 265 + "WAT" 78 4 268 "w" 268 + "WAT" 79 4 271 "w" 271 + "WAT" 80 4 274 "w" 274 + "WAT" 81 4 277 "w" 277 + "WAT" 82 4 280 "w" 280 + "WAT" 83 4 283 "w" 283 + "WAT" 84 4 286 "w" 286 + "WAT" 85 4 289 "w" 289 + "WAT" 86 4 292 "w" 292 + "WAT" 87 4 295 "w" 295 + "WAT" 88 4 298 "w" 298 + "WAT" 89 4 301 "w" 301 + "WAT" 90 4 304 "w" 304 + "WAT" 91 4 307 "w" 307 + "WAT" 92 4 310 "w" 310 + "WAT" 93 4 313 "w" 313 + "WAT" 94 4 316 "w" 316 + "WAT" 95 4 319 "w" 319 + "WAT" 96 4 322 "w" 322 + "WAT" 97 4 325 "w" 325 + "WAT" 98 4 328 "w" 328 + "WAT" 99 4 331 "w" 331 + "WAT" 100 4 334 "w" 334 + "WAT" 101 4 337 "w" 337 + "WAT" 102 4 340 "w" 340 + "WAT" 103 4 343 "w" 343 + "WAT" 104 4 346 "w" 346 + "WAT" 105 4 349 "w" 349 + "WAT" 106 4 352 "w" 352 + "WAT" 107 4 355 "w" 355 + "WAT" 108 4 358 "w" 358 + "WAT" 109 4 361 "w" 361 + "WAT" 110 4 364 "w" 364 + "WAT" 111 4 367 "w" 367 + "WAT" 112 4 370 "w" 370 + "WAT" 113 4 373 "w" 373 + "WAT" 114 4 376 "w" 376 + "WAT" 115 4 379 "w" 379 + "WAT" 116 4 382 "w" 382 + "WAT" 117 4 385 "w" 385 + "WAT" 118 4 388 "w" 388 + "WAT" 119 4 391 "w" 391 + "WAT" 120 4 394 "w" 394 + "WAT" 121 4 397 "w" 397 + "WAT" 122 4 400 "w" 400 + "WAT" 123 4 403 "w" 403 + "WAT" 124 4 406 "w" 406 + "WAT" 125 4 409 "w" 409 + "WAT" 126 4 412 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mode 100644 index 0000000..c1764f8 --- /dev/null +++ b/data/solvents/MAMWAT20.off @@ -0,0 +1,5791 @@ +!!index array str + "MAM" + "MAMWAT20" + "WAT" +!entry.MAM.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg + "C1" "CT" 0 1 131072 1 6 -0.556800 + "C2" "C" 0 1 131072 2 6 0.980800 + "H1" "HC" 0 1 131072 3 1 0.148300 + "H2" "HC" 0 1 131072 4 1 0.148300 + "H3" "HC" 0 1 131072 5 1 0.148300 + "N1" "N" 0 1 131072 6 7 -1.123700 + "H4" "H" 0 1 131072 7 1 0.450700 + "H5" "H" 0 1 131072 8 1 0.450700 + "O1" "O" 0 1 131072 9 8 -0.646600 +!entry.MAM.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg + "C1" "CT" 0 -1 0.0 + "C2" "C" 0 -1 0.0 + "H1" "HC" 0 -1 0.0 + "H2" "HC" 0 -1 0.0 + "H3" "HC" 0 -1 0.0 + "N1" "N" 0 -1 0.0 + "H4" "H" 0 -1 0.0 + "H5" "H" 0 -1 0.0 + "O1" "O" 0 -1 0.0 +!entry.MAM.unit.boundbox array dbl + -1.000000 + 0.0 + 0.0 + 0.0 + 0.0 +!entry.MAM.unit.childsequence single int + 2 +!entry.MAM.unit.connect array int + 0 + 0 +!entry.MAM.unit.connectivity table int atom1x int atom2x int flags + 1 2 1 + 1 3 1 + 1 4 1 + 1 5 1 + 2 6 4 + 2 9 2 + 6 7 1 + 6 8 1 +!entry.MAM.unit.hierarchy table str abovetype int abovex str belowtype int belowx + "U" 0 "R" 1 + "R" 1 "A" 1 + "R" 1 "A" 2 + "R" 1 "A" 3 + "R" 1 "A" 4 + "R" 1 "A" 5 + "R" 1 "A" 6 + "R" 1 "A" 7 + "R" 1 "A" 8 + "R" 1 "A" 9 +!entry.MAM.unit.name single str + "MAM" +!entry.MAM.unit.positions table dbl x dbl y dbl z + 1.363000 -0.306000 0.0 + -0.080000 0.154000 0.0 + 1.571000 -0.908000 0.879000 + 1.571000 -0.911000 -0.877000 + 2.007000 0.561000 -0.002000 + -0.998000 -0.844000 0.0 + -0.748000 -1.804000 0.0 + -1.963000 -0.601000 0.0 + -0.393000 1.310000 0.0 +!entry.MAM.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x + 0 0 0 0 0 0 +!entry.MAM.unit.residues table str name int seq int childseq int startatomx str restype int imagingx + "MAM" 1 10 1 "?" 0 +!entry.MAM.unit.residuesPdbSequenceNumber array int + 0 +!entry.MAM.unit.solventcap array dbl + -1.000000 + 0.0 + 0.0 + 0.0 + 0.0 +!entry.MAM.unit.velocities table dbl x dbl y dbl z + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 +!entry.MAMWAT20.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg + "C1" "CT" 0 1 131072 1 6 -0.556800 + "C2" "C" 0 1 131072 2 6 0.980800 + "H1" "HC" 0 1 131072 3 1 0.148300 + "H2" "HC" 0 1 131072 4 1 0.148300 + "H3" "HC" 0 1 131072 5 1 0.148300 + "N1" "N" 0 1 131072 6 7 -1.123700 + "H4" "H" 0 1 131072 7 1 0.450700 + "H5" "H" 0 1 131072 8 1 0.450700 + "O1" "O" 0 1 131072 9 8 -0.646600 + "C1" "CT" 0 2 131072 1 6 -0.556800 + "C2" "C" 0 2 131072 2 6 0.980800 + "H1" "HC" 0 2 131072 3 1 0.148300 + "H2" "HC" 0 2 131072 4 1 0.148300 + "H3" "HC" 0 2 131072 5 1 0.148300 + "N1" "N" 0 2 131072 6 7 -1.123700 + "H4" "H" 0 2 131072 7 1 0.450700 + "H5" "H" 0 2 131072 8 1 0.450700 + "O1" "O" 0 2 131072 9 8 -0.646600 + "C1" "CT" 0 3 131072 1 6 -0.556800 + "C2" "C" 0 3 131072 2 6 0.980800 + "H1" "HC" 0 3 131072 3 1 0.148300 + "H2" "HC" 0 3 131072 4 1 0.148300 + "H3" "HC" 0 3 131072 5 1 0.148300 + "N1" "N" 0 3 131072 6 7 -1.123700 + "H4" "H" 0 3 131072 7 1 0.450700 + "H5" "H" 0 3 131072 8 1 0.450700 + "O1" "O" 0 3 131072 9 8 -0.646600 + "C1" "CT" 0 4 131072 1 6 -0.556800 + "C2" "C" 0 4 131072 2 6 0.980800 + "H1" "HC" 0 4 131072 3 1 0.148300 + "H2" "HC" 0 4 131072 4 1 0.148300 + "H3" "HC" 0 4 131072 5 1 0.148300 + "N1" "N" 0 4 131072 6 7 -1.123700 + "H4" "H" 0 4 131072 7 1 0.450700 + "H5" "H" 0 4 131072 8 1 0.450700 + "O1" "O" 0 4 131072 9 8 -0.646600 + "C1" "CT" 0 5 131072 1 6 -0.556800 + "C2" "C" 0 5 131072 2 6 0.980800 + "H1" "HC" 0 5 131072 3 1 0.148300 + "H2" "HC" 0 5 131072 4 1 0.148300 + "H3" "HC" 0 5 131072 5 1 0.148300 + "N1" "N" 0 5 131072 6 7 -1.123700 + "H4" "H" 0 5 131072 7 1 0.450700 + "H5" "H" 0 5 131072 8 1 0.450700 + "O1" "O" 0 5 131072 9 8 -0.646600 + "C1" "CT" 0 6 131072 1 6 -0.556800 + "C2" "C" 0 6 131072 2 6 0.980800 + "H1" "HC" 0 6 131072 3 1 0.148300 + "H2" "HC" 0 6 131072 4 1 0.148300 + "H3" "HC" 0 6 131072 5 1 0.148300 + "N1" "N" 0 6 131072 6 7 -1.123700 + "H4" "H" 0 6 131072 7 1 0.450700 + "H5" "H" 0 6 131072 8 1 0.450700 + "O1" "O" 0 6 131072 9 8 -0.646600 + "C1" "CT" 0 7 131072 1 6 -0.556800 + "C2" "C" 0 7 131072 2 6 0.980800 + "H1" "HC" 0 7 131072 3 1 0.148300 + "H2" "HC" 0 7 131072 4 1 0.148300 + "H3" "HC" 0 7 131072 5 1 0.148300 + "N1" "N" 0 7 131072 6 7 -1.123700 + "H4" "H" 0 7 131072 7 1 0.450700 + "H5" "H" 0 7 131072 8 1 0.450700 + "O1" "O" 0 7 131072 9 8 -0.646600 + "C1" "CT" 0 8 131072 1 6 -0.556800 + "C2" "C" 0 8 131072 2 6 0.980800 + "H1" "HC" 0 8 131072 3 1 0.148300 + "H2" "HC" 0 8 131072 4 1 0.148300 + "H3" "HC" 0 8 131072 5 1 0.148300 + "N1" "N" 0 8 131072 6 7 -1.123700 + "H4" "H" 0 8 131072 7 1 0.450700 + "H5" "H" 0 8 131072 8 1 0.450700 + "O1" "O" 0 8 131072 9 8 -0.646600 + "C1" "CT" 0 9 131072 1 6 -0.556800 + "C2" "C" 0 9 131072 2 6 0.980800 + "H1" "HC" 0 9 131072 3 1 0.148300 + "H2" "HC" 0 9 131072 4 1 0.148300 + "H3" "HC" 0 9 131072 5 1 0.148300 + "N1" "N" 0 9 131072 6 7 -1.123700 + "H4" "H" 0 9 131072 7 1 0.450700 + "H5" "H" 0 9 131072 8 1 0.450700 + "O1" "O" 0 9 131072 9 8 -0.646600 + "C1" "CT" 0 10 131072 1 6 -0.556800 + "C2" "C" 0 10 131072 2 6 0.980800 + "H1" "HC" 0 10 131072 3 1 0.148300 + "H2" "HC" 0 10 131072 4 1 0.148300 + "H3" "HC" 0 10 131072 5 1 0.148300 + "N1" "N" 0 10 131072 6 7 -1.123700 + "H4" "H" 0 10 131072 7 1 0.450700 + "H5" "H" 0 10 131072 8 1 0.450700 + "O1" "O" 0 10 131072 9 8 -0.646600 + "C1" "CT" 0 11 131072 1 6 -0.556800 + "C2" "C" 0 11 131072 2 6 0.980800 + "H1" "HC" 0 11 131072 3 1 0.148300 + "H2" "HC" 0 11 131072 4 1 0.148300 + "H3" "HC" 0 11 131072 5 1 0.148300 + "N1" "N" 0 11 131072 6 7 -1.123700 + "H4" "H" 0 11 131072 7 1 0.450700 + "H5" "H" 0 11 131072 8 1 0.450700 + "O1" "O" 0 11 131072 9 8 -0.646600 + "C1" "CT" 0 12 131072 1 6 -0.556800 + "C2" "C" 0 12 131072 2 6 0.980800 + "H1" "HC" 0 12 131072 3 1 0.148300 + "H2" "HC" 0 12 131072 4 1 0.148300 + "H3" "HC" 0 12 131072 5 1 0.148300 + "N1" "N" 0 12 131072 6 7 -1.123700 + "H4" "H" 0 12 131072 7 1 0.450700 + "H5" "H" 0 12 131072 8 1 0.450700 + "O1" "O" 0 12 131072 9 8 -0.646600 + "C1" "CT" 0 13 131072 1 6 -0.556800 + "C2" "C" 0 13 131072 2 6 0.980800 + "H1" "HC" 0 13 131072 3 1 0.148300 + "H2" "HC" 0 13 131072 4 1 0.148300 + "H3" "HC" 0 13 131072 5 1 0.148300 + "N1" "N" 0 13 131072 6 7 -1.123700 + "H4" "H" 0 13 131072 7 1 0.450700 + "H5" "H" 0 13 131072 8 1 0.450700 + "O1" "O" 0 13 131072 9 8 -0.646600 + "C1" "CT" 0 14 131072 1 6 -0.556800 + "C2" "C" 0 14 131072 2 6 0.980800 + "H1" "HC" 0 14 131072 3 1 0.148300 + "H2" "HC" 0 14 131072 4 1 0.148300 + "H3" "HC" 0 14 131072 5 1 0.148300 + "N1" "N" 0 14 131072 6 7 -1.123700 + "H4" "H" 0 14 131072 7 1 0.450700 + "H5" "H" 0 14 131072 8 1 0.450700 + "O1" "O" 0 14 131072 9 8 -0.646600 + "C1" "CT" 0 15 131072 1 6 -0.556800 + "C2" "C" 0 15 131072 2 6 0.980800 + "H1" "HC" 0 15 131072 3 1 0.148300 + "H2" "HC" 0 15 131072 4 1 0.148300 + "H3" "HC" 0 15 131072 5 1 0.148300 + "N1" "N" 0 15 131072 6 7 -1.123700 + "H4" "H" 0 15 131072 7 1 0.450700 + "H5" "H" 0 15 131072 8 1 0.450700 + "O1" "O" 0 15 131072 9 8 -0.646600 + "C1" "CT" 0 16 131072 1 6 -0.556800 + "C2" "C" 0 16 131072 2 6 0.980800 + "H1" "HC" 0 16 131072 3 1 0.148300 + "H2" "HC" 0 16 131072 4 1 0.148300 + "H3" "HC" 0 16 131072 5 1 0.148300 + "N1" "N" 0 16 131072 6 7 -1.123700 + "H4" "H" 0 16 131072 7 1 0.450700 + "H5" "H" 0 16 131072 8 1 0.450700 + "O1" "O" 0 16 131072 9 8 -0.646600 + "C1" "CT" 0 17 131072 1 6 -0.556800 + "C2" "C" 0 17 131072 2 6 0.980800 + "H1" "HC" 0 17 131072 3 1 0.148300 + "H2" "HC" 0 17 131072 4 1 0.148300 + "H3" "HC" 0 17 131072 5 1 0.148300 + "N1" "N" 0 17 131072 6 7 -1.123700 + "H4" "H" 0 17 131072 7 1 0.450700 + "H5" "H" 0 17 131072 8 1 0.450700 + "O1" "O" 0 17 131072 9 8 -0.646600 + "C1" "CT" 0 18 131072 1 6 -0.556800 + "C2" "C" 0 18 131072 2 6 0.980800 + "H1" "HC" 0 18 131072 3 1 0.148300 + "H2" "HC" 0 18 131072 4 1 0.148300 + "H3" "HC" 0 18 131072 5 1 0.148300 + "N1" "N" 0 18 131072 6 7 -1.123700 + "H4" "H" 0 18 131072 7 1 0.450700 + "H5" "H" 0 18 131072 8 1 0.450700 + "O1" "O" 0 18 131072 9 8 -0.646600 + "O" "OW" 0 19 131072 3 8 -0.834000 + "H1" "HW" 0 19 131072 1 1 0.417000 + "H2" "HW" 0 19 131072 2 1 0.417000 + "O" "OW" 0 20 131072 3 8 -0.834000 + "H1" "HW" 0 20 131072 1 1 0.417000 + "H2" "HW" 0 20 131072 2 1 0.417000 + "O" "OW" 0 21 131072 3 8 -0.834000 + "H1" "HW" 0 21 131072 1 1 0.417000 + "H2" "HW" 0 21 131072 2 1 0.417000 + "O" "OW" 0 22 131072 3 8 -0.834000 + "H1" "HW" 0 22 131072 1 1 0.417000 + "H2" "HW" 0 22 131072 2 1 0.417000 + "O" "OW" 0 23 131072 3 8 -0.834000 + "H1" "HW" 0 23 131072 1 1 0.417000 + "H2" "HW" 0 23 131072 2 1 0.417000 + "O" "OW" 0 24 131072 3 8 -0.834000 + "H1" "HW" 0 24 131072 1 1 0.417000 + "H2" "HW" 0 24 131072 2 1 0.417000 + "O" "OW" 0 25 131072 3 8 -0.834000 + "H1" "HW" 0 25 131072 1 1 0.417000 + "H2" "HW" 0 25 131072 2 1 0.417000 + "O" "OW" 0 26 131072 3 8 -0.834000 + "H1" "HW" 0 26 131072 1 1 0.417000 + "H2" "HW" 0 26 131072 2 1 0.417000 + "O" "OW" 0 27 131072 3 8 -0.834000 + "H1" "HW" 0 27 131072 1 1 0.417000 + "H2" "HW" 0 27 131072 2 1 0.417000 + "O" "OW" 0 28 131072 3 8 -0.834000 + "H1" "HW" 0 28 131072 1 1 0.417000 + "H2" "HW" 0 28 131072 2 1 0.417000 + "O" "OW" 0 29 131072 3 8 -0.834000 + "H1" "HW" 0 29 131072 1 1 0.417000 + "H2" "HW" 0 29 131072 2 1 0.417000 + "O" "OW" 0 30 131072 3 8 -0.834000 + "H1" "HW" 0 30 131072 1 1 0.417000 + "H2" "HW" 0 30 131072 2 1 0.417000 + "O" "OW" 0 31 131072 3 8 -0.834000 + "H1" "HW" 0 31 131072 1 1 0.417000 + "H2" "HW" 0 31 131072 2 1 0.417000 + "O" "OW" 0 32 131072 3 8 -0.834000 + "H1" "HW" 0 32 131072 1 1 0.417000 + "H2" "HW" 0 32 131072 2 1 0.417000 + "O" "OW" 0 33 131072 3 8 -0.834000 + "H1" "HW" 0 33 131072 1 1 0.417000 + "H2" "HW" 0 33 131072 2 1 0.417000 + "O" "OW" 0 34 131072 3 8 -0.834000 + "H1" "HW" 0 34 131072 1 1 0.417000 + "H2" "HW" 0 34 131072 2 1 0.417000 + "O" "OW" 0 35 131072 3 8 -0.834000 + "H1" "HW" 0 35 131072 1 1 0.417000 + "H2" "HW" 0 35 131072 2 1 0.417000 + "O" "OW" 0 36 131072 3 8 -0.834000 + "H1" "HW" 0 36 131072 1 1 0.417000 + "H2" "HW" 0 36 131072 2 1 0.417000 + "O" "OW" 0 37 131072 3 8 -0.834000 + "H1" "HW" 0 37 131072 1 1 0.417000 + "H2" "HW" 0 37 131072 2 1 0.417000 + "O" "OW" 0 38 131072 3 8 -0.834000 + "H1" "HW" 0 38 131072 1 1 0.417000 + "H2" "HW" 0 38 131072 2 1 0.417000 + "O" "OW" 0 39 131072 3 8 -0.834000 + "H1" "HW" 0 39 131072 1 1 0.417000 + "H2" "HW" 0 39 131072 2 1 0.417000 + "O" "OW" 0 40 131072 3 8 -0.834000 + "H1" "HW" 0 40 131072 1 1 0.417000 + "H2" "HW" 0 40 131072 2 1 0.417000 + "O" "OW" 0 41 131072 3 8 -0.834000 + "H1" "HW" 0 41 131072 1 1 0.417000 + "H2" "HW" 0 41 131072 2 1 0.417000 + "O" "OW" 0 42 131072 3 8 -0.834000 + "H1" "HW" 0 42 131072 1 1 0.417000 + "H2" "HW" 0 42 131072 2 1 0.417000 + "O" "OW" 0 43 131072 3 8 -0.834000 + "H1" "HW" 0 43 131072 1 1 0.417000 + "H2" "HW" 0 43 131072 2 1 0.417000 + "O" "OW" 0 44 131072 3 8 -0.834000 + "H1" "HW" 0 44 131072 1 1 0.417000 + "H2" "HW" 0 44 131072 2 1 0.417000 + "O" "OW" 0 45 131072 3 8 -0.834000 + "H1" "HW" 0 45 131072 1 1 0.417000 + "H2" "HW" 0 45 131072 2 1 0.417000 + "O" "OW" 0 46 131072 3 8 -0.834000 + "H1" "HW" 0 46 131072 1 1 0.417000 + "H2" "HW" 0 46 131072 2 1 0.417000 + "O" "OW" 0 47 131072 3 8 -0.834000 + "H1" "HW" 0 47 131072 1 1 0.417000 + "H2" "HW" 0 47 131072 2 1 0.417000 + "O" "OW" 0 48 131072 3 8 -0.834000 + "H1" "HW" 0 48 131072 1 1 0.417000 + "H2" "HW" 0 48 131072 2 1 0.417000 + "O" "OW" 0 49 131072 3 8 -0.834000 + "H1" "HW" 0 49 131072 1 1 0.417000 + "H2" "HW" 0 49 131072 2 1 0.417000 + "O" "OW" 0 50 131072 3 8 -0.834000 + "H1" "HW" 0 50 131072 1 1 0.417000 + "H2" "HW" 0 50 131072 2 1 0.417000 + "O" "OW" 0 51 131072 3 8 -0.834000 + "H1" "HW" 0 51 131072 1 1 0.417000 + "H2" "HW" 0 51 131072 2 1 0.417000 + "O" "OW" 0 52 131072 3 8 -0.834000 + "H1" "HW" 0 52 131072 1 1 0.417000 + "H2" "HW" 0 52 131072 2 1 0.417000 + "O" "OW" 0 53 131072 3 8 -0.834000 + "H1" "HW" 0 53 131072 1 1 0.417000 + "H2" "HW" 0 53 131072 2 1 0.417000 + "O" "OW" 0 54 131072 3 8 -0.834000 + "H1" "HW" 0 54 131072 1 1 0.417000 + "H2" "HW" 0 54 131072 2 1 0.417000 + "O" "OW" 0 55 131072 3 8 -0.834000 + "H1" "HW" 0 55 131072 1 1 0.417000 + "H2" "HW" 0 55 131072 2 1 0.417000 + "O" "OW" 0 56 131072 3 8 -0.834000 + "H1" "HW" 0 56 131072 1 1 0.417000 + "H2" "HW" 0 56 131072 2 1 0.417000 + "O" "OW" 0 57 131072 3 8 -0.834000 + "H1" "HW" 0 57 131072 1 1 0.417000 + "H2" "HW" 0 57 131072 2 1 0.417000 + "O" "OW" 0 58 131072 3 8 -0.834000 + "H1" "HW" 0 58 131072 1 1 0.417000 + "H2" "HW" 0 58 131072 2 1 0.417000 + "O" "OW" 0 59 131072 3 8 -0.834000 + "H1" "HW" 0 59 131072 1 1 0.417000 + "H2" "HW" 0 59 131072 2 1 0.417000 + "O" "OW" 0 60 131072 3 8 -0.834000 + "H1" "HW" 0 60 131072 1 1 0.417000 + "H2" "HW" 0 60 131072 2 1 0.417000 + "O" "OW" 0 61 131072 3 8 -0.834000 + "H1" "HW" 0 61 131072 1 1 0.417000 + "H2" "HW" 0 61 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1 1 0.417000 + "H2" "HW" 0 220 131072 2 1 0.417000 + "O" "OW" 0 221 131072 3 8 -0.834000 + "H1" "HW" 0 221 131072 1 1 0.417000 + "H2" "HW" 0 221 131072 2 1 0.417000 + "O" "OW" 0 222 131072 3 8 -0.834000 + "H1" "HW" 0 222 131072 1 1 0.417000 + "H2" "HW" 0 222 131072 2 1 0.417000 + "O" "OW" 0 223 131072 3 8 -0.834000 + "H1" "HW" 0 223 131072 1 1 0.417000 + "H2" "HW" 0 223 131072 2 1 0.417000 + "O" "OW" 0 224 131072 3 8 -0.834000 + "H1" "HW" 0 224 131072 1 1 0.417000 + "H2" "HW" 0 224 131072 2 1 0.417000 + "O" "OW" 0 225 131072 3 8 -0.834000 + "H1" "HW" 0 225 131072 1 1 0.417000 + "H2" "HW" 0 225 131072 2 1 0.417000 + "O" "OW" 0 226 131072 3 8 -0.834000 + "H1" "HW" 0 226 131072 1 1 0.417000 + "H2" "HW" 0 226 131072 2 1 0.417000 + "O" "OW" 0 227 131072 3 8 -0.834000 + "H1" "HW" 0 227 131072 1 1 0.417000 + "H2" "HW" 0 227 131072 2 1 0.417000 +!entry.MAMWAT20.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg + "C1" "CT" 0 -1 0.0 + "C2" "C" 0 -1 0.0 + "H1" "HC" 0 -1 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154 157 1 + 154 158 1 + 163 165 1 + 163 164 1 + 164 165 1 + 166 168 1 + 166 167 1 + 167 168 1 + 169 171 1 + 169 170 1 + 170 171 1 + 172 174 1 + 172 173 1 + 173 174 1 + 175 177 1 + 175 176 1 + 176 177 1 + 178 180 1 + 178 179 1 + 179 180 1 + 181 183 1 + 181 182 1 + 182 183 1 + 184 186 1 + 184 185 1 + 185 186 1 + 187 189 1 + 187 188 1 + 188 189 1 + 190 192 1 + 190 191 1 + 191 192 1 + 193 195 1 + 193 194 1 + 194 195 1 + 196 198 1 + 196 197 1 + 197 198 1 + 199 201 1 + 199 200 1 + 200 201 1 + 202 204 1 + 202 203 1 + 203 204 1 + 205 207 1 + 205 206 1 + 206 207 1 + 208 210 1 + 208 209 1 + 209 210 1 + 211 213 1 + 211 212 1 + 212 213 1 + 214 216 1 + 214 215 1 + 215 216 1 + 217 219 1 + 217 218 1 + 218 219 1 + 220 222 1 + 220 221 1 + 221 222 1 + 223 225 1 + 223 224 1 + 224 225 1 + 226 228 1 + 226 227 1 + 227 228 1 + 229 231 1 + 229 230 1 + 230 231 1 + 232 234 1 + 232 233 1 + 233 234 1 + 235 237 1 + 235 236 1 + 236 237 1 + 238 240 1 + 238 239 1 + 239 240 1 + 241 243 1 + 241 242 1 + 242 243 1 + 244 246 1 + 244 245 1 + 245 246 1 + 247 249 1 + 247 248 1 + 248 249 1 + 250 252 1 + 250 251 1 + 251 252 1 + 253 255 1 + 253 254 1 + 254 255 1 + 256 258 1 + 256 257 1 + 257 258 1 + 259 261 1 + 259 260 1 + 260 261 1 + 262 264 1 + 262 263 1 + 263 264 1 + 265 267 1 + 265 266 1 + 266 267 1 + 268 270 1 + 268 269 1 + 269 270 1 + 271 273 1 + 271 272 1 + 272 273 1 + 274 276 1 + 274 275 1 + 275 276 1 + 277 279 1 + 277 278 1 + 278 279 1 + 280 282 1 + 280 281 1 + 281 282 1 + 283 285 1 + 283 284 1 + 284 285 1 + 286 288 1 + 286 287 1 + 287 288 1 + 289 291 1 + 289 290 1 + 290 291 1 + 292 294 1 + 292 293 1 + 293 294 1 + 295 297 1 + 295 296 1 + 296 297 1 + 298 300 1 + 298 299 1 + 299 300 1 + 301 303 1 + 301 302 1 + 302 303 1 + 304 306 1 + 304 305 1 + 305 306 1 + 307 309 1 + 307 308 1 + 308 309 1 + 310 312 1 + 310 311 1 + 311 312 1 + 313 315 1 + 313 314 1 + 314 315 1 + 316 318 1 + 316 317 1 + 317 318 1 + 319 321 1 + 319 320 1 + 320 321 1 + 322 324 1 + 322 323 1 + 323 324 1 + 325 327 1 + 325 326 1 + 326 327 1 + 328 330 1 + 328 329 1 + 329 330 1 + 331 333 1 + 331 332 1 + 332 333 1 + 334 336 1 + 334 335 1 + 335 336 1 + 337 339 1 + 337 338 1 + 338 339 1 + 340 342 1 + 340 341 1 + 341 342 1 + 343 345 1 + 343 344 1 + 344 345 1 + 346 348 1 + 346 347 1 + 347 348 1 + 349 351 1 + 349 350 1 + 350 351 1 + 352 354 1 + 352 353 1 + 353 354 1 + 355 357 1 + 355 356 1 + 356 357 1 + 358 360 1 + 358 359 1 + 359 360 1 + 361 363 1 + 361 362 1 + 362 363 1 + 364 366 1 + 364 365 1 + 365 366 1 + 367 369 1 + 367 368 1 + 368 369 1 + 370 372 1 + 370 371 1 + 371 372 1 + 373 375 1 + 373 374 1 + 374 375 1 + 376 378 1 + 376 377 1 + 377 378 1 + 379 381 1 + 379 380 1 + 380 381 1 + 382 384 1 + 382 383 1 + 383 384 1 + 385 387 1 + 385 386 1 + 386 387 1 + 388 390 1 + 388 389 1 + 389 390 1 + 391 393 1 + 391 392 1 + 392 393 1 + 394 396 1 + 394 395 1 + 395 396 1 + 397 399 1 + 397 398 1 + 398 399 1 + 400 402 1 + 400 401 1 + 401 402 1 + 403 405 1 + 403 404 1 + 404 405 1 + 406 408 1 + 406 407 1 + 407 408 1 + 409 411 1 + 409 410 1 + 410 411 1 + 412 414 1 + 412 413 1 + 413 414 1 + 415 417 1 + 415 416 1 + 416 417 1 + 418 420 1 + 418 419 1 + 419 420 1 + 421 423 1 + 421 422 1 + 422 423 1 + 424 426 1 + 424 425 1 + 425 426 1 + 427 429 1 + 427 428 1 + 428 429 1 + 430 432 1 + 430 431 1 + 431 432 1 + 433 435 1 + 433 434 1 + 434 435 1 + 436 438 1 + 436 437 1 + 437 438 1 + 439 441 1 + 439 440 1 + 440 441 1 + 442 444 1 + 442 443 1 + 443 444 1 + 445 447 1 + 445 446 1 + 446 447 1 + 448 450 1 + 448 449 1 + 449 450 1 + 451 453 1 + 451 452 1 + 452 453 1 + 454 456 1 + 454 455 1 + 455 456 1 + 457 459 1 + 457 458 1 + 458 459 1 + 460 462 1 + 460 461 1 + 461 462 1 + 463 465 1 + 463 464 1 + 464 465 1 + 466 468 1 + 466 467 1 + 467 468 1 + 469 471 1 + 469 470 1 + 470 471 1 + 472 474 1 + 472 473 1 + 473 474 1 + 475 477 1 + 475 476 1 + 476 477 1 + 478 480 1 + 478 479 1 + 479 480 1 + 481 483 1 + 481 482 1 + 482 483 1 + 484 486 1 + 484 485 1 + 485 486 1 + 487 489 1 + 487 488 1 + 488 489 1 + 490 492 1 + 490 491 1 + 491 492 1 + 493 495 1 + 493 494 1 + 494 495 1 + 496 498 1 + 496 497 1 + 497 498 1 + 499 501 1 + 499 500 1 + 500 501 1 + 502 504 1 + 502 503 1 + 503 504 1 + 505 507 1 + 505 506 1 + 506 507 1 + 508 510 1 + 508 509 1 + 509 510 1 + 511 513 1 + 511 512 1 + 512 513 1 + 514 516 1 + 514 515 1 + 515 516 1 + 517 519 1 + 517 518 1 + 518 519 1 + 520 522 1 + 520 521 1 + 521 522 1 + 523 525 1 + 523 524 1 + 524 525 1 + 526 528 1 + 526 527 1 + 527 528 1 + 529 531 1 + 529 530 1 + 530 531 1 + 532 534 1 + 532 533 1 + 533 534 1 + 535 537 1 + 535 536 1 + 536 537 1 + 538 540 1 + 538 539 1 + 539 540 1 + 541 543 1 + 541 542 1 + 542 543 1 + 544 546 1 + 544 545 1 + 545 546 1 + 547 549 1 + 547 548 1 + 548 549 1 + 550 552 1 + 550 551 1 + 551 552 1 + 553 555 1 + 553 554 1 + 554 555 1 + 556 558 1 + 556 557 1 + 557 558 1 + 559 561 1 + 559 560 1 + 560 561 1 + 562 564 1 + 562 563 1 + 563 564 1 + 565 567 1 + 565 566 1 + 566 567 1 + 568 570 1 + 568 569 1 + 569 570 1 + 571 573 1 + 571 572 1 + 572 573 1 + 574 576 1 + 574 575 1 + 575 576 1 + 577 579 1 + 577 578 1 + 578 579 1 + 580 582 1 + 580 581 1 + 581 582 1 + 583 585 1 + 583 584 1 + 584 585 1 + 586 588 1 + 586 587 1 + 587 588 1 + 589 591 1 + 589 590 1 + 590 591 1 + 592 594 1 + 592 593 1 + 593 594 1 + 595 597 1 + 595 596 1 + 596 597 1 + 598 600 1 + 598 599 1 + 599 600 1 + 601 603 1 + 601 602 1 + 602 603 1 + 604 606 1 + 604 605 1 + 605 606 1 + 607 609 1 + 607 608 1 + 608 609 1 + 610 612 1 + 610 611 1 + 611 612 1 + 613 615 1 + 613 614 1 + 614 615 1 + 616 618 1 + 616 617 1 + 617 618 1 + 619 621 1 + 619 620 1 + 620 621 1 + 622 624 1 + 622 623 1 + 623 624 1 + 625 627 1 + 625 626 1 + 626 627 1 + 628 630 1 + 628 629 1 + 629 630 1 + 631 633 1 + 631 632 1 + 632 633 1 + 634 636 1 + 634 635 1 + 635 636 1 + 637 639 1 + 637 638 1 + 638 639 1 + 640 642 1 + 640 641 1 + 641 642 1 + 643 645 1 + 643 644 1 + 644 645 1 + 646 648 1 + 646 647 1 + 647 648 1 + 649 651 1 + 649 650 1 + 650 651 1 + 652 654 1 + 652 653 1 + 653 654 1 + 655 657 1 + 655 656 1 + 656 657 1 + 658 660 1 + 658 659 1 + 659 660 1 + 661 663 1 + 661 662 1 + 662 663 1 + 664 666 1 + 664 665 1 + 665 666 1 + 667 669 1 + 667 668 1 + 668 669 1 + 670 672 1 + 670 671 1 + 671 672 1 + 673 675 1 + 673 674 1 + 674 675 1 + 676 678 1 + 676 677 1 + 677 678 1 + 679 681 1 + 679 680 1 + 680 681 1 + 682 684 1 + 682 683 1 + 683 684 1 + 685 687 1 + 685 686 1 + 686 687 1 + 688 690 1 + 688 689 1 + 689 690 1 + 691 693 1 + 691 692 1 + 692 693 1 + 694 696 1 + 694 695 1 + 695 696 1 + 697 699 1 + 697 698 1 + 698 699 1 + 700 702 1 + 700 701 1 + 701 702 1 + 703 705 1 + 703 704 1 + 704 705 1 + 706 708 1 + 706 707 1 + 707 708 1 + 709 711 1 + 709 710 1 + 710 711 1 + 712 714 1 + 712 713 1 + 713 714 1 + 715 717 1 + 715 716 1 + 716 717 1 + 718 720 1 + 718 719 1 + 719 720 1 + 721 723 1 + 721 722 1 + 722 723 1 + 724 726 1 + 724 725 1 + 725 726 1 + 727 729 1 + 727 728 1 + 728 729 1 + 730 732 1 + 730 731 1 + 731 732 1 + 733 735 1 + 733 734 1 + 734 735 1 + 736 738 1 + 736 737 1 + 737 738 1 + 739 741 1 + 739 740 1 + 740 741 1 + 742 744 1 + 742 743 1 + 743 744 1 + 745 747 1 + 745 746 1 + 746 747 1 + 748 750 1 + 748 749 1 + 749 750 1 + 751 753 1 + 751 752 1 + 752 753 1 + 754 756 1 + 754 755 1 + 755 756 1 + 757 759 1 + 757 758 1 + 758 759 1 + 760 762 1 + 760 761 1 + 761 762 1 + 763 765 1 + 763 764 1 + 764 765 1 + 766 768 1 + 766 767 1 + 767 768 1 + 769 771 1 + 769 770 1 + 770 771 1 + 772 774 1 + 772 773 1 + 773 774 1 + 775 777 1 + 775 776 1 + 776 777 1 + 778 780 1 + 778 779 1 + 779 780 1 + 781 783 1 + 781 782 1 + 782 783 1 + 784 786 1 + 784 785 1 + 785 786 1 + 787 789 1 + 787 788 1 + 788 789 1 +!entry.MAMWAT20.unit.hierarchy table str abovetype int abovex str belowtype int belowx + "U" 0 "R" 1 + "R" 1 "A" 9 + "R" 1 "A" 8 + "R" 1 "A" 7 + "R" 1 "A" 6 + "R" 1 "A" 5 + "R" 1 "A" 4 + "R" 1 "A" 3 + "R" 1 "A" 2 + "R" 1 "A" 1 + "U" 0 "R" 2 + "R" 2 "A" 18 + "R" 2 "A" 17 + "R" 2 "A" 16 + "R" 2 "A" 15 + "R" 2 "A" 14 + "R" 2 "A" 13 + "R" 2 "A" 12 + "R" 2 "A" 11 + "R" 2 "A" 10 + "U" 0 "R" 3 + "R" 3 "A" 27 + "R" 3 "A" 26 + "R" 3 "A" 25 + "R" 3 "A" 24 + "R" 3 "A" 23 + "R" 3 "A" 22 + "R" 3 "A" 21 + "R" 3 "A" 20 + "R" 3 "A" 19 + "U" 0 "R" 4 + "R" 4 "A" 36 + "R" 4 "A" 35 + "R" 4 "A" 34 + "R" 4 "A" 33 + "R" 4 "A" 32 + "R" 4 "A" 31 + "R" 4 "A" 30 + "R" 4 "A" 29 + "R" 4 "A" 28 + "U" 0 "R" 5 + "R" 5 "A" 45 + "R" 5 "A" 44 + "R" 5 "A" 43 + "R" 5 "A" 42 + "R" 5 "A" 41 + "R" 5 "A" 40 + "R" 5 "A" 39 + "R" 5 "A" 38 + "R" 5 "A" 37 + "U" 0 "R" 6 + "R" 6 "A" 54 + "R" 6 "A" 53 + "R" 6 "A" 52 + "R" 6 "A" 51 + "R" 6 "A" 50 + "R" 6 "A" 49 + "R" 6 "A" 48 + "R" 6 "A" 47 + "R" 6 "A" 46 + "U" 0 "R" 7 + "R" 7 "A" 63 + "R" 7 "A" 62 + "R" 7 "A" 61 + "R" 7 "A" 60 + "R" 7 "A" 59 + "R" 7 "A" 58 + "R" 7 "A" 57 + "R" 7 "A" 56 + "R" 7 "A" 55 + "U" 0 "R" 8 + "R" 8 "A" 72 + "R" 8 "A" 71 + "R" 8 "A" 70 + "R" 8 "A" 69 + "R" 8 "A" 68 + "R" 8 "A" 67 + "R" 8 "A" 66 + "R" 8 "A" 65 + "R" 8 "A" 64 + "U" 0 "R" 9 + "R" 9 "A" 81 + "R" 9 "A" 80 + "R" 9 "A" 79 + "R" 9 "A" 78 + "R" 9 "A" 77 + "R" 9 "A" 76 + "R" 9 "A" 75 + "R" 9 "A" 74 + "R" 9 "A" 73 + "U" 0 "R" 10 + "R" 10 "A" 90 + "R" 10 "A" 89 + "R" 10 "A" 88 + "R" 10 "A" 87 + "R" 10 "A" 86 + "R" 10 "A" 85 + "R" 10 "A" 84 + "R" 10 "A" 83 + "R" 10 "A" 82 + "U" 0 "R" 11 + "R" 11 "A" 99 + "R" 11 "A" 98 + "R" 11 "A" 97 + "R" 11 "A" 96 + "R" 11 "A" 95 + "R" 11 "A" 94 + "R" 11 "A" 93 + "R" 11 "A" 92 + "R" 11 "A" 91 + "U" 0 "R" 12 + "R" 12 "A" 108 + "R" 12 "A" 107 + "R" 12 "A" 106 + "R" 12 "A" 105 + "R" 12 "A" 104 + "R" 12 "A" 103 + "R" 12 "A" 102 + "R" 12 "A" 101 + "R" 12 "A" 100 + "U" 0 "R" 13 + "R" 13 "A" 117 + "R" 13 "A" 116 + "R" 13 "A" 115 + "R" 13 "A" 114 + "R" 13 "A" 113 + "R" 13 "A" 112 + "R" 13 "A" 111 + "R" 13 "A" 110 + "R" 13 "A" 109 + "U" 0 "R" 14 + "R" 14 "A" 126 + "R" 14 "A" 125 + "R" 14 "A" 124 + "R" 14 "A" 123 + "R" 14 "A" 122 + "R" 14 "A" 121 + "R" 14 "A" 120 + "R" 14 "A" 119 + "R" 14 "A" 118 + "U" 0 "R" 15 + "R" 15 "A" 135 + "R" 15 "A" 134 + "R" 15 "A" 133 + "R" 15 "A" 132 + "R" 15 "A" 131 + "R" 15 "A" 130 + "R" 15 "A" 129 + "R" 15 "A" 128 + "R" 15 "A" 127 + "U" 0 "R" 16 + "R" 16 "A" 144 + "R" 16 "A" 143 + "R" 16 "A" 142 + "R" 16 "A" 141 + "R" 16 "A" 140 + "R" 16 "A" 139 + "R" 16 "A" 138 + "R" 16 "A" 137 + "R" 16 "A" 136 + "U" 0 "R" 17 + "R" 17 "A" 153 + "R" 17 "A" 152 + "R" 17 "A" 151 + "R" 17 "A" 150 + "R" 17 "A" 149 + "R" 17 "A" 148 + "R" 17 "A" 147 + "R" 17 "A" 146 + "R" 17 "A" 145 + "U" 0 "R" 18 + "R" 18 "A" 162 + "R" 18 "A" 161 + "R" 18 "A" 160 + "R" 18 "A" 159 + "R" 18 "A" 158 + "R" 18 "A" 157 + "R" 18 "A" 156 + "R" 18 "A" 155 + "R" 18 "A" 154 + "U" 0 "R" 19 + "R" 19 "A" 163 + "R" 19 "A" 165 + "R" 19 "A" 164 + "U" 0 "R" 20 + "R" 20 "A" 166 + "R" 20 "A" 168 + "R" 20 "A" 167 + "U" 0 "R" 21 + "R" 21 "A" 169 + "R" 21 "A" 171 + "R" 21 "A" 170 + "U" 0 "R" 22 + "R" 22 "A" 172 + "R" 22 "A" 174 + "R" 22 "A" 173 + "U" 0 "R" 23 + "R" 23 "A" 175 + "R" 23 "A" 177 + "R" 23 "A" 176 + "U" 0 "R" 24 + "R" 24 "A" 178 + "R" 24 "A" 180 + "R" 24 "A" 179 + "U" 0 "R" 25 + "R" 25 "A" 181 + "R" 25 "A" 183 + "R" 25 "A" 182 + "U" 0 "R" 26 + "R" 26 "A" 184 + "R" 26 "A" 186 + "R" 26 "A" 185 + "U" 0 "R" 27 + "R" 27 "A" 187 + "R" 27 "A" 189 + "R" 27 "A" 188 + "U" 0 "R" 28 + "R" 28 "A" 190 + "R" 28 "A" 192 + "R" 28 "A" 191 + "U" 0 "R" 29 + "R" 29 "A" 193 + "R" 29 "A" 195 + "R" 29 "A" 194 + "U" 0 "R" 30 + "R" 30 "A" 196 + "R" 30 "A" 198 + "R" 30 "A" 197 + "U" 0 "R" 31 + "R" 31 "A" 199 + "R" 31 "A" 201 + "R" 31 "A" 200 + "U" 0 "R" 32 + "R" 32 "A" 202 + "R" 32 "A" 204 + "R" 32 "A" 203 + "U" 0 "R" 33 + "R" 33 "A" 205 + "R" 33 "A" 207 + "R" 33 "A" 206 + "U" 0 "R" 34 + "R" 34 "A" 208 + "R" 34 "A" 210 + "R" 34 "A" 209 + "U" 0 "R" 35 + "R" 35 "A" 211 + "R" 35 "A" 213 + "R" 35 "A" 212 + "U" 0 "R" 36 + "R" 36 "A" 214 + "R" 36 "A" 216 + "R" 36 "A" 215 + "U" 0 "R" 37 + "R" 37 "A" 217 + "R" 37 "A" 219 + "R" 37 "A" 218 + "U" 0 "R" 38 + "R" 38 "A" 220 + "R" 38 "A" 222 + "R" 38 "A" 221 + "U" 0 "R" 39 + "R" 39 "A" 223 + "R" 39 "A" 225 + "R" 39 "A" 224 + "U" 0 "R" 40 + "R" 40 "A" 226 + "R" 40 "A" 228 + "R" 40 "A" 227 + "U" 0 "R" 41 + "R" 41 "A" 229 + "R" 41 "A" 231 + "R" 41 "A" 230 + "U" 0 "R" 42 + "R" 42 "A" 232 + "R" 42 "A" 234 + "R" 42 "A" 233 + "U" 0 "R" 43 + "R" 43 "A" 235 + "R" 43 "A" 237 + "R" 43 "A" 236 + "U" 0 "R" 44 + "R" 44 "A" 238 + "R" 44 "A" 240 + "R" 44 "A" 239 + "U" 0 "R" 45 + "R" 45 "A" 241 + "R" 45 "A" 243 + "R" 45 "A" 242 + "U" 0 "R" 46 + "R" 46 "A" 244 + "R" 46 "A" 246 + "R" 46 "A" 245 + "U" 0 "R" 47 + "R" 47 "A" 247 + "R" 47 "A" 249 + "R" 47 "A" 248 + "U" 0 "R" 48 + "R" 48 "A" 250 + "R" 48 "A" 252 + "R" 48 "A" 251 + "U" 0 "R" 49 + "R" 49 "A" 253 + "R" 49 "A" 255 + "R" 49 "A" 254 + "U" 0 "R" 50 + "R" 50 "A" 256 + "R" 50 "A" 258 + "R" 50 "A" 257 + "U" 0 "R" 51 + "R" 51 "A" 259 + "R" 51 "A" 261 + "R" 51 "A" 260 + "U" 0 "R" 52 + "R" 52 "A" 262 + "R" 52 "A" 264 + "R" 52 "A" 263 + "U" 0 "R" 53 + "R" 53 "A" 265 + "R" 53 "A" 267 + "R" 53 "A" 266 + "U" 0 "R" 54 + "R" 54 "A" 268 + "R" 54 "A" 270 + "R" 54 "A" 269 + "U" 0 "R" 55 + "R" 55 "A" 271 + "R" 55 "A" 273 + "R" 55 "A" 272 + "U" 0 "R" 56 + "R" 56 "A" 274 + "R" 56 "A" 276 + "R" 56 "A" 275 + "U" 0 "R" 57 + "R" 57 "A" 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9.777318 -2.894276 + -5.952754 10.028318 -2.494276 +!entry.MAMWAT20.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 +!entry.MAMWAT20.unit.residues table str name int seq int childseq int startatomx str restype int imagingx + "MAM" 1 10 1 "?" 0 + "MAM" 2 10 10 "?" 0 + "MAM" 3 10 19 "?" 0 + "MAM" 4 10 28 "?" 0 + "MAM" 5 10 37 "?" 0 + "MAM" 6 10 46 "?" 0 + "MAM" 7 10 55 "?" 0 + "MAM" 8 10 64 "?" 0 + "MAM" 9 10 73 "?" 0 + "MAM" 10 10 82 "?" 0 + "MAM" 11 10 91 "?" 0 + "MAM" 12 10 100 "?" 0 + "MAM" 13 10 109 "?" 0 + "MAM" 14 10 118 "?" 0 + "MAM" 15 10 127 "?" 0 + "MAM" 16 10 136 "?" 0 + "MAM" 17 10 145 "?" 0 + "MAM" 18 10 154 "?" 0 + "WAT" 19 4 163 "w" 163 + "WAT" 20 4 166 "w" 166 + "WAT" 21 4 169 "w" 169 + "WAT" 22 4 172 "w" 172 + "WAT" 23 4 175 "w" 175 + "WAT" 24 4 178 "w" 178 + "WAT" 25 4 181 "w" 181 + "WAT" 26 4 184 "w" 184 + "WAT" 27 4 187 "w" 187 + "WAT" 28 4 190 "w" 190 + "WAT" 29 4 193 "w" 193 + "WAT" 30 4 196 "w" 196 + "WAT" 31 4 199 "w" 199 + "WAT" 32 4 202 "w" 202 + "WAT" 33 4 205 "w" 205 + "WAT" 34 4 208 "w" 208 + "WAT" 35 4 211 "w" 211 + "WAT" 36 4 214 "w" 214 + "WAT" 37 4 217 "w" 217 + "WAT" 38 4 220 "w" 220 + "WAT" 39 4 223 "w" 223 + "WAT" 40 4 226 "w" 226 + "WAT" 41 4 229 "w" 229 + "WAT" 42 4 232 "w" 232 + "WAT" 43 4 235 "w" 235 + "WAT" 44 4 238 "w" 238 + "WAT" 45 4 241 "w" 241 + "WAT" 46 4 244 "w" 244 + "WAT" 47 4 247 "w" 247 + "WAT" 48 4 250 "w" 250 + "WAT" 49 4 253 "w" 253 + "WAT" 50 4 256 "w" 256 + "WAT" 51 4 259 "w" 259 + "WAT" 52 4 262 "w" 262 + "WAT" 53 4 265 "w" 265 + "WAT" 54 4 268 "w" 268 + "WAT" 55 4 271 "w" 271 + "WAT" 56 4 274 "w" 274 + "WAT" 57 4 277 "w" 277 + "WAT" 58 4 280 "w" 280 + "WAT" 59 4 283 "w" 283 + "WAT" 60 4 286 "w" 286 + "WAT" 61 4 289 "w" 289 + "WAT" 62 4 292 "w" 292 + "WAT" 63 4 295 "w" 295 + "WAT" 64 4 298 "w" 298 + "WAT" 65 4 301 "w" 301 + "WAT" 66 4 304 "w" 304 + "WAT" 67 4 307 "w" 307 + "WAT" 68 4 310 "w" 310 + "WAT" 69 4 313 "w" 313 + "WAT" 70 4 316 "w" 316 + "WAT" 71 4 319 "w" 319 + "WAT" 72 4 322 "w" 322 + "WAT" 73 4 325 "w" 325 + "WAT" 74 4 328 "w" 328 + "WAT" 75 4 331 "w" 331 + "WAT" 76 4 334 "w" 334 + "WAT" 77 4 337 "w" 337 + "WAT" 78 4 340 "w" 340 + "WAT" 79 4 343 "w" 343 + "WAT" 80 4 346 "w" 346 + "WAT" 81 4 349 "w" 349 + "WAT" 82 4 352 "w" 352 + "WAT" 83 4 355 "w" 355 + "WAT" 84 4 358 "w" 358 + "WAT" 85 4 361 "w" 361 + "WAT" 86 4 364 "w" 364 + "WAT" 87 4 367 "w" 367 + "WAT" 88 4 370 "w" 370 + "WAT" 89 4 373 "w" 373 + "WAT" 90 4 376 "w" 376 + "WAT" 91 4 379 "w" 379 + "WAT" 92 4 382 "w" 382 + "WAT" 93 4 385 "w" 385 + "WAT" 94 4 388 "w" 388 + "WAT" 95 4 391 "w" 391 + "WAT" 96 4 394 "w" 394 + "WAT" 97 4 397 "w" 397 + "WAT" 98 4 400 "w" 400 + "WAT" 99 4 403 "w" 403 + "WAT" 100 4 406 "w" 406 + "WAT" 101 4 409 "w" 409 + "WAT" 102 4 412 "w" 412 + "WAT" 103 4 415 "w" 415 + "WAT" 104 4 418 "w" 418 + "WAT" 105 4 421 "w" 421 + "WAT" 106 4 424 "w" 424 + "WAT" 107 4 427 "w" 427 + "WAT" 108 4 430 "w" 430 + "WAT" 109 4 433 "w" 433 + "WAT" 110 4 436 "w" 436 + "WAT" 111 4 439 "w" 439 + "WAT" 112 4 442 "w" 442 + "WAT" 113 4 445 "w" 445 + "WAT" 114 4 448 "w" 448 + "WAT" 115 4 451 "w" 451 + "WAT" 116 4 454 "w" 454 + "WAT" 117 4 457 "w" 457 + "WAT" 118 4 460 "w" 460 + "WAT" 119 4 463 "w" 463 + "WAT" 120 4 466 "w" 466 + "WAT" 121 4 469 "w" 469 + "WAT" 122 4 472 "w" 472 + "WAT" 123 4 475 "w" 475 + "WAT" 124 4 478 "w" 478 + "WAT" 125 4 481 "w" 481 + "WAT" 126 4 484 "w" 484 + "WAT" 127 4 487 "w" 487 + "WAT" 128 4 490 "w" 490 + "WAT" 129 4 493 "w" 493 + "WAT" 130 4 496 "w" 496 + "WAT" 131 4 499 "w" 499 + "WAT" 132 4 502 "w" 502 + "WAT" 133 4 505 "w" 505 + "WAT" 134 4 508 "w" 508 + "WAT" 135 4 511 "w" 511 + "WAT" 136 4 514 "w" 514 + "WAT" 137 4 517 "w" 517 + "WAT" 138 4 520 "w" 520 + "WAT" 139 4 523 "w" 523 + "WAT" 140 4 526 "w" 526 + "WAT" 141 4 529 "w" 529 + "WAT" 142 4 532 "w" 532 + "WAT" 143 4 535 "w" 535 + "WAT" 144 4 538 "w" 538 + "WAT" 145 4 541 "w" 541 + "WAT" 146 4 544 "w" 544 + "WAT" 147 4 547 "w" 547 + "WAT" 148 4 550 "w" 550 + "WAT" 149 4 553 "w" 553 + "WAT" 150 4 556 "w" 556 + "WAT" 151 4 559 "w" 559 + "WAT" 152 4 562 "w" 562 + "WAT" 153 4 565 "w" 565 + "WAT" 154 4 568 "w" 568 + "WAT" 155 4 571 "w" 571 + "WAT" 156 4 574 "w" 574 + "WAT" 157 4 577 "w" 577 + "WAT" 158 4 580 "w" 580 + "WAT" 159 4 583 "w" 583 + "WAT" 160 4 586 "w" 586 + "WAT" 161 4 589 "w" 589 + "WAT" 162 4 592 "w" 592 + "WAT" 163 4 595 "w" 595 + "WAT" 164 4 598 "w" 598 + "WAT" 165 4 601 "w" 601 + "WAT" 166 4 604 "w" 604 + "WAT" 167 4 607 "w" 607 + "WAT" 168 4 610 "w" 610 + "WAT" 169 4 613 "w" 613 + "WAT" 170 4 616 "w" 616 + "WAT" 171 4 619 "w" 619 + "WAT" 172 4 622 "w" 622 + "WAT" 173 4 625 "w" 625 + "WAT" 174 4 628 "w" 628 + "WAT" 175 4 631 "w" 631 + "WAT" 176 4 634 "w" 634 + "WAT" 177 4 637 "w" 637 + "WAT" 178 4 640 "w" 640 + "WAT" 179 4 643 "w" 643 + "WAT" 180 4 646 "w" 646 + "WAT" 181 4 649 "w" 649 + "WAT" 182 4 652 "w" 652 + "WAT" 183 4 655 "w" 655 + "WAT" 184 4 658 "w" 658 + "WAT" 185 4 661 "w" 661 + "WAT" 186 4 664 "w" 664 + "WAT" 187 4 667 "w" 667 + "WAT" 188 4 670 "w" 670 + "WAT" 189 4 673 "w" 673 + "WAT" 190 4 676 "w" 676 + "WAT" 191 4 679 "w" 679 + "WAT" 192 4 682 "w" 682 + "WAT" 193 4 685 "w" 685 + "WAT" 194 4 688 "w" 688 + "WAT" 195 4 691 "w" 691 + "WAT" 196 4 694 "w" 694 + "WAT" 197 4 697 "w" 697 + "WAT" 198 4 700 "w" 700 + "WAT" 199 4 703 "w" 703 + "WAT" 200 4 706 "w" 706 + "WAT" 201 4 709 "w" 709 + "WAT" 202 4 712 "w" 712 + "WAT" 203 4 715 "w" 715 + "WAT" 204 4 718 "w" 718 + "WAT" 205 4 721 "w" 721 + "WAT" 206 4 724 "w" 724 + "WAT" 207 4 727 "w" 727 + "WAT" 208 4 730 "w" 730 + "WAT" 209 4 733 "w" 733 + "WAT" 210 4 736 "w" 736 + "WAT" 211 4 739 "w" 739 + "WAT" 212 4 742 "w" 742 + "WAT" 213 4 745 "w" 745 + "WAT" 214 4 748 "w" 748 + "WAT" 215 4 751 "w" 751 + "WAT" 216 4 754 "w" 754 + "WAT" 217 4 757 "w" 757 + "WAT" 218 4 760 "w" 760 + "WAT" 219 4 763 "w" 763 + "WAT" 220 4 766 "w" 766 + "WAT" 221 4 769 "w" 769 + "WAT" 222 4 772 "w" 772 + "WAT" 223 4 775 "w" 775 + "WAT" 224 4 778 "w" 778 + "WAT" 225 4 781 "w" 781 + "WAT" 226 4 784 "w" 784 + "WAT" 227 4 787 "w" 787 +!entry.MAMWAT20.unit.residuesPdbSequenceNumber array int + 1 + 2 + 3 + 4 + 5 + 6 + 7 + 8 + 9 + 10 + 11 + 12 + 13 + 14 + 15 + 16 + 17 + 18 + 19 + 20 + 21 + 22 + 23 + 24 + 25 + 26 + 27 + 28 + 29 + 30 + 31 + 32 + 33 + 34 + 35 + 36 + 37 + 38 + 39 + 40 + 41 + 42 + 43 + 44 + 45 + 46 + 47 + 48 + 49 + 50 + 51 + 52 + 53 + 54 + 55 + 56 + 57 + 58 + 59 + 60 + 61 + 62 + 63 + 64 + 65 + 66 + 67 + 68 + 69 + 70 + 71 + 72 + 73 + 74 + 75 + 76 + 77 + 78 + 79 + 80 + 81 + 82 + 83 + 84 + 85 + 86 + 87 + 88 + 89 + 90 + 91 + 92 + 93 + 94 + 95 + 96 + 97 + 98 + 99 + 100 + 101 + 102 + 103 + 104 + 105 + 106 + 107 + 108 + 109 + 110 + 111 + 112 + 113 + 114 + 115 + 116 + 117 + 118 + 119 + 120 + 121 + 122 + 123 + 124 + 125 + 126 + 127 + 128 + 129 + 130 + 131 + 132 + 133 + 134 + 135 + 136 + 137 + 138 + 139 + 140 + 141 + 142 + 143 + 144 + 145 + 146 + 147 + 148 + 149 + 150 + 151 + 152 + 153 + 154 + 155 + 156 + 157 + 158 + 159 + 160 + 161 + 162 + 163 + 164 + 165 + 166 + 167 + 168 + 169 + 170 + 171 + 172 + 173 + 174 + 175 + 176 + 177 + 178 + 179 + 180 + 181 + 182 + 183 + 184 + 185 + 186 + 187 + 188 + 189 + 190 + 191 + 192 + 193 + 194 + 195 + 196 + 197 + 198 + 199 + 200 + 201 + 202 + 203 + 204 + 205 + 206 + 207 + 208 + 209 + 210 + 211 + 212 + 213 + 214 + 215 + 216 + 217 + 218 + 219 + 220 + 221 + 222 + 223 + 224 + 225 + 226 + 227 +!entry.MAMWAT20.unit.solventcap array dbl + -1.000000 + 0.0 + 0.0 + 0.0 + 0.0 +!entry.MAMWAT20.unit.velocities table dbl x dbl y dbl z + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 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pchg + "O" "OW" 0 -1 0.0 + "H1" "HW" 0 -1 0.0 + "H2" "HW" 0 -1 0.0 +!entry.WAT.unit.boundbox array dbl + -1.000000 + 0.0 + 0.0 + 0.0 + 0.0 +!entry.WAT.unit.childsequence single int + 2 +!entry.WAT.unit.connect array int + 0 + 0 +!entry.WAT.unit.connectivity table int atom1x int atom2x int flags + 2 3 1 + 1 2 1 + 1 3 1 +!entry.WAT.unit.hierarchy table str abovetype int abovex str belowtype int belowx + "U" 0 "R" 1 + "R" 1 "A" 2 + "R" 1 "A" 3 + "R" 1 "A" 1 +!entry.WAT.unit.name single str + "Water" +!entry.WAT.unit.positions table dbl x dbl y dbl z + 0.0 0.0 0.0 + 0.957200 0.0 0.0 + -0.239988 0.926627 0.0 +!entry.WAT.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x + 0 0 0 0 0 0 +!entry.WAT.unit.residues table str name int seq int childseq int startatomx str restype int imagingx + "WAT" 1 4 1 "w" 1 +!entry.WAT.unit.residuesPdbSequenceNumber array int + 0 +!entry.WAT.unit.solventcap array dbl + -1.000000 + 0.0 + 0.0 + 0.0 + 0.0 +!entry.WAT.unit.velocities table dbl x dbl y dbl z + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 diff --git a/data/solvents/MOHWAT20.off b/data/solvents/MOHWAT20.off new file mode 100644 index 0000000..e3f758e --- /dev/null +++ b/data/solvents/MOHWAT20.off @@ -0,0 +1,12673 @@ +!!index array str + "MOH" + "MOHWAT20" + "WAT" +!entry.MOH.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg + "C1" "CT" 0 1 131072 1 6 0.252100 + "O1" "OH" 0 1 131072 2 8 -0.683400 + "H1" "HO" 0 1 131072 3 1 0.427400 + "H2" "H1" 0 1 131072 4 1 0.001300 + "H3" "H1" 0 1 131072 5 1 0.001300 + "H4" "H1" 0 1 131072 6 1 0.001300 +!entry.MOH.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg + "C1" "CT" 0 -1 0.0 + "O1" "OH" 0 -1 0.0 + "H1" "HO" 0 -1 0.0 + "H2" "H1" 0 -1 0.0 + "H3" "H1" 0 -1 0.0 + "H4" "H1" 0 -1 0.0 +!entry.MOH.unit.boundbox array dbl + -1.000000 + 0.0 + 0.0 + 0.0 + 0.0 +!entry.MOH.unit.childsequence single int + 2 +!entry.MOH.unit.connect array int + 0 + 0 +!entry.MOH.unit.connectivity table int atom1x int atom2x int flags + 1 2 1 + 1 4 1 + 1 5 1 + 1 6 1 + 2 3 1 +!entry.MOH.unit.hierarchy table str abovetype int abovex str belowtype int belowx + "U" 0 "R" 1 + "R" 1 "A" 1 + "R" 1 "A" 2 + "R" 1 "A" 3 + "R" 1 "A" 4 + "R" 1 "A" 5 + "R" 1 "A" 6 +!entry.MOH.unit.name single str + "MOH" +!entry.MOH.unit.positions table dbl x dbl y dbl z + 0.656000 -0.020000 0.0 + -0.737000 0.121000 0.0 + -1.139000 -0.736000 0.0 + 1.012000 -0.544000 -0.883000 + 1.012000 -0.543000 0.884000 + 1.076000 0.976000 -0.001000 +!entry.MOH.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x + 0 0 0 0 0 0 +!entry.MOH.unit.residues table str name int seq int childseq int startatomx str restype int imagingx + "MOH" 1 7 1 "?" 0 +!entry.MOH.unit.residuesPdbSequenceNumber array int + 0 +!entry.MOH.unit.solventcap array dbl + -1.000000 + 0.0 + 0.0 + 0.0 + 0.0 +!entry.MOH.unit.velocities table dbl x dbl y dbl z + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 +!entry.MOHWAT20.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg + "C1" "CT" 0 1 131072 1 6 0.252100 + "O1" "OH" 0 1 131072 2 8 -0.683400 + "H1" "HO" 0 1 131072 3 1 0.427400 + "H2" "H1" 0 1 131072 4 1 0.001300 + "H3" "H1" 0 1 131072 5 1 0.001300 + "H4" "H1" 0 1 131072 6 1 0.001300 + "C1" "CT" 0 2 131072 1 6 0.252100 + "O1" "OH" 0 2 131072 2 8 -0.683400 + "H1" "HO" 0 2 131072 3 1 0.427400 + "H2" "H1" 0 2 131072 4 1 0.001300 + "H3" "H1" 0 2 131072 5 1 0.001300 + "H4" "H1" 0 2 131072 6 1 0.001300 + "C1" "CT" 0 3 131072 1 6 0.252100 + "O1" "OH" 0 3 131072 2 8 -0.683400 + "H1" "HO" 0 3 131072 3 1 0.427400 + "H2" "H1" 0 3 131072 4 1 0.001300 + "H3" "H1" 0 3 131072 5 1 0.001300 + "H4" "H1" 0 3 131072 6 1 0.001300 + "C1" "CT" 0 4 131072 1 6 0.252100 + "O1" "OH" 0 4 131072 2 8 -0.683400 + "H1" "HO" 0 4 131072 3 1 0.427400 + "H2" "H1" 0 4 131072 4 1 0.001300 + "H3" "H1" 0 4 131072 5 1 0.001300 + "H4" "H1" 0 4 131072 6 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0 526 131072 1 1 0.417000 + "H2" "HW" 0 526 131072 2 1 0.417000 +!entry.MOHWAT20.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg + "C1" "CT" 0 -1 0.0 + "O1" "OH" 0 -1 0.0 + "H1" "HO" 0 -1 0.0 + "H2" "H1" 0 -1 0.0 + "H3" "H1" 0 -1 0.0 + "H4" "H1" 0 -1 0.0 + "C1" "CT" 0 -1 0.0 + "O1" "OH" 0 -1 0.0 + "H1" "HO" 0 -1 0.0 + "H2" "H1" 0 -1 0.0 + "H3" "H1" 0 -1 0.0 + "H4" "H1" 0 -1 0.0 + "C1" "CT" 0 -1 0.0 + "O1" "OH" 0 -1 0.0 + "H1" "HO" 0 -1 0.0 + "H2" "H1" 0 -1 0.0 + "H3" "H1" 0 -1 0.0 + "H4" "H1" 0 -1 0.0 + "C1" "CT" 0 -1 0.0 + "O1" "OH" 0 -1 0.0 + "H1" "HO" 0 -1 0.0 + "H2" "H1" 0 -1 0.0 + "H3" "H1" 0 -1 0.0 + "H4" "H1" 0 -1 0.0 + "C1" "CT" 0 -1 0.0 + "O1" "OH" 0 -1 0.0 + "H1" "HO" 0 -1 0.0 + "H2" "H1" 0 -1 0.0 + "H3" "H1" 0 -1 0.0 + "H4" "H1" 0 -1 0.0 + "C1" "CT" 0 -1 0.0 + "O1" "OH" 0 -1 0.0 + "H1" "HO" 0 -1 0.0 + "H2" "H1" 0 -1 0.0 + "H3" "H1" 0 -1 0.0 + "H4" "H1" 0 -1 0.0 + "C1" "CT" 0 -1 0.0 + "O1" "OH" 0 -1 0.0 + "H1" "HO" 0 -1 0.0 + "H2" "H1" 0 -1 0.0 + 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0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 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0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 +!entry.MOHWAT20.unit.residues table str name int seq int childseq int startatomx str restype int imagingx + "MOH" 1 7 1 "?" 0 + "MOH" 2 7 7 "?" 0 + "MOH" 3 7 13 "?" 0 + "MOH" 4 7 19 "?" 0 + "MOH" 5 7 25 "?" 0 + "MOH" 6 7 31 "?" 0 + "MOH" 7 7 37 "?" 0 + "MOH" 8 7 43 "?" 0 + "MOH" 9 7 49 "?" 0 + "MOH" 10 7 55 "?" 0 + "MOH" 11 7 61 "?" 0 + "MOH" 12 7 67 "?" 0 + "MOH" 13 7 73 "?" 0 + "MOH" 14 7 79 "?" 0 + "MOH" 15 7 85 "?" 0 + "MOH" 16 7 91 "?" 0 + "MOH" 17 7 97 "?" 0 + "MOH" 18 7 103 "?" 0 + "MOH" 19 7 109 "?" 0 + "MOH" 20 7 115 "?" 0 + "MOH" 21 7 121 "?" 0 + "MOH" 22 7 127 "?" 0 + "MOH" 23 7 133 "?" 0 + "MOH" 24 7 139 "?" 0 + "MOH" 25 7 145 "?" 0 + "MOH" 26 7 151 "?" 0 + "MOH" 27 7 157 "?" 0 + "MOH" 28 7 163 "?" 0 + "MOH" 29 7 169 "?" 0 + "MOH" 30 7 175 "?" 0 + "MOH" 31 7 181 "?" 0 + "MOH" 32 7 187 "?" 0 + "MOH" 33 7 193 "?" 0 + "MOH" 34 7 199 "?" 0 + "MOH" 35 7 205 "?" 0 + "MOH" 36 7 211 "?" 0 + "MOH" 37 7 217 "?" 0 + "MOH" 38 7 223 "?" 0 + "MOH" 39 7 229 "?" 0 + "MOH" 40 7 235 "?" 0 + "MOH" 41 7 241 "?" 0 + "MOH" 42 7 247 "?" 0 + "MOH" 43 7 253 "?" 0 + "MOH" 44 7 259 "?" 0 + "MOH" 45 7 265 "?" 0 + "MOH" 46 7 271 "?" 0 + "MOH" 47 7 277 "?" 0 + "MOH" 48 7 283 "?" 0 + "MOH" 49 7 289 "?" 0 + "MOH" 50 7 295 "?" 0 + "MOH" 51 7 301 "?" 0 + "MOH" 52 7 307 "?" 0 + "MOH" 53 7 313 "?" 0 + "MOH" 54 7 319 "?" 0 + "MOH" 55 7 325 "?" 0 + "MOH" 56 7 331 "?" 0 + "WAT" 57 4 337 "w" 337 + "WAT" 58 4 340 "w" 340 + "WAT" 59 4 343 "w" 343 + "WAT" 60 4 346 "w" 346 + "WAT" 61 4 349 "w" 349 + "WAT" 62 4 352 "w" 352 + "WAT" 63 4 355 "w" 355 + "WAT" 64 4 358 "w" 358 + "WAT" 65 4 361 "w" 361 + "WAT" 66 4 364 "w" 364 + "WAT" 67 4 367 "w" 367 + "WAT" 68 4 370 "w" 370 + "WAT" 69 4 373 "w" 373 + "WAT" 70 4 376 "w" 376 + "WAT" 71 4 379 "w" 379 + "WAT" 72 4 382 "w" 382 + "WAT" 73 4 385 "w" 385 + "WAT" 74 4 388 "w" 388 + "WAT" 75 4 391 "w" 391 + "WAT" 76 4 394 "w" 394 + "WAT" 77 4 397 "w" 397 + "WAT" 78 4 400 "w" 400 + "WAT" 79 4 403 "w" 403 + "WAT" 80 4 406 "w" 406 + "WAT" 81 4 409 "w" 409 + "WAT" 82 4 412 "w" 412 + "WAT" 83 4 415 "w" 415 + "WAT" 84 4 418 "w" 418 + "WAT" 85 4 421 "w" 421 + "WAT" 86 4 424 "w" 424 + "WAT" 87 4 427 "w" 427 + "WAT" 88 4 430 "w" 430 + "WAT" 89 4 433 "w" 433 + "WAT" 90 4 436 "w" 436 + "WAT" 91 4 439 "w" 439 + "WAT" 92 4 442 "w" 442 + "WAT" 93 4 445 "w" 445 + "WAT" 94 4 448 "w" 448 + "WAT" 95 4 451 "w" 451 + "WAT" 96 4 454 "w" 454 + "WAT" 97 4 457 "w" 457 + "WAT" 98 4 460 "w" 460 + "WAT" 99 4 463 "w" 463 + "WAT" 100 4 466 "w" 466 + "WAT" 101 4 469 "w" 469 + "WAT" 102 4 472 "w" 472 + "WAT" 103 4 475 "w" 475 + "WAT" 104 4 478 "w" 478 + "WAT" 105 4 481 "w" 481 + "WAT" 106 4 484 "w" 484 + "WAT" 107 4 487 "w" 487 + "WAT" 108 4 490 "w" 490 + "WAT" 109 4 493 "w" 493 + "WAT" 110 4 496 "w" 496 + "WAT" 111 4 499 "w" 499 + "WAT" 112 4 502 "w" 502 + "WAT" 113 4 505 "w" 505 + "WAT" 114 4 508 "w" 508 + "WAT" 115 4 511 "w" 511 + "WAT" 116 4 514 "w" 514 + "WAT" 117 4 517 "w" 517 + "WAT" 118 4 520 "w" 520 + "WAT" 119 4 523 "w" 523 + "WAT" 120 4 526 "w" 526 + "WAT" 121 4 529 "w" 529 + "WAT" 122 4 532 "w" 532 + "WAT" 123 4 535 "w" 535 + "WAT" 124 4 538 "w" 538 + "WAT" 125 4 541 "w" 541 + "WAT" 126 4 544 "w" 544 + "WAT" 127 4 547 "w" 547 + "WAT" 128 4 550 "w" 550 + "WAT" 129 4 553 "w" 553 + "WAT" 130 4 556 "w" 556 + "WAT" 131 4 559 "w" 559 + "WAT" 132 4 562 "w" 562 + "WAT" 133 4 565 "w" 565 + "WAT" 134 4 568 "w" 568 + "WAT" 135 4 571 "w" 571 + "WAT" 136 4 574 "w" 574 + "WAT" 137 4 577 "w" 577 + "WAT" 138 4 580 "w" 580 + "WAT" 139 4 583 "w" 583 + "WAT" 140 4 586 "w" 586 + "WAT" 141 4 589 "w" 589 + "WAT" 142 4 592 "w" 592 + "WAT" 143 4 595 "w" 595 + "WAT" 144 4 598 "w" 598 + "WAT" 145 4 601 "w" 601 + "WAT" 146 4 604 "w" 604 + "WAT" 147 4 607 "w" 607 + "WAT" 148 4 610 "w" 610 + "WAT" 149 4 613 "w" 613 + "WAT" 150 4 616 "w" 616 + "WAT" 151 4 619 "w" 619 + "WAT" 152 4 622 "w" 622 + "WAT" 153 4 625 "w" 625 + "WAT" 154 4 628 "w" 628 + "WAT" 155 4 631 "w" 631 + "WAT" 156 4 634 "w" 634 + "WAT" 157 4 637 "w" 637 + "WAT" 158 4 640 "w" 640 + "WAT" 159 4 643 "w" 643 + "WAT" 160 4 646 "w" 646 + "WAT" 161 4 649 "w" 649 + "WAT" 162 4 652 "w" 652 + "WAT" 163 4 655 "w" 655 + "WAT" 164 4 658 "w" 658 + "WAT" 165 4 661 "w" 661 + "WAT" 166 4 664 "w" 664 + "WAT" 167 4 667 "w" 667 + "WAT" 168 4 670 "w" 670 + "WAT" 169 4 673 "w" 673 + "WAT" 170 4 676 "w" 676 + "WAT" 171 4 679 "w" 679 + "WAT" 172 4 682 "w" 682 + "WAT" 173 4 685 "w" 685 + "WAT" 174 4 688 "w" 688 + "WAT" 175 4 691 "w" 691 + "WAT" 176 4 694 "w" 694 + "WAT" 177 4 697 "w" 697 + "WAT" 178 4 700 "w" 700 + "WAT" 179 4 703 "w" 703 + "WAT" 180 4 706 "w" 706 + "WAT" 181 4 709 "w" 709 + "WAT" 182 4 712 "w" 712 + "WAT" 183 4 715 "w" 715 + "WAT" 184 4 718 "w" 718 + "WAT" 185 4 721 "w" 721 + "WAT" 186 4 724 "w" 724 + "WAT" 187 4 727 "w" 727 + "WAT" 188 4 730 "w" 730 + "WAT" 189 4 733 "w" 733 + "WAT" 190 4 736 "w" 736 + "WAT" 191 4 739 "w" 739 + "WAT" 192 4 742 "w" 742 + "WAT" 193 4 745 "w" 745 + "WAT" 194 4 748 "w" 748 + "WAT" 195 4 751 "w" 751 + "WAT" 196 4 754 "w" 754 + "WAT" 197 4 757 "w" 757 + "WAT" 198 4 760 "w" 760 + "WAT" 199 4 763 "w" 763 + "WAT" 200 4 766 "w" 766 + "WAT" 201 4 769 "w" 769 + "WAT" 202 4 772 "w" 772 + "WAT" 203 4 775 "w" 775 + "WAT" 204 4 778 "w" 778 + "WAT" 205 4 781 "w" 781 + "WAT" 206 4 784 "w" 784 + "WAT" 207 4 787 "w" 787 + "WAT" 208 4 790 "w" 790 + "WAT" 209 4 793 "w" 793 + "WAT" 210 4 796 "w" 796 + "WAT" 211 4 799 "w" 799 + "WAT" 212 4 802 "w" 802 + "WAT" 213 4 805 "w" 805 + "WAT" 214 4 808 "w" 808 + "WAT" 215 4 811 "w" 811 + "WAT" 216 4 814 "w" 814 + "WAT" 217 4 817 "w" 817 + "WAT" 218 4 820 "w" 820 + "WAT" 219 4 823 "w" 823 + "WAT" 220 4 826 "w" 826 + "WAT" 221 4 829 "w" 829 + "WAT" 222 4 832 "w" 832 + "WAT" 223 4 835 "w" 835 + "WAT" 224 4 838 "w" 838 + "WAT" 225 4 841 "w" 841 + "WAT" 226 4 844 "w" 844 + "WAT" 227 4 847 "w" 847 + "WAT" 228 4 850 "w" 850 + "WAT" 229 4 853 "w" 853 + "WAT" 230 4 856 "w" 856 + "WAT" 231 4 859 "w" 859 + "WAT" 232 4 862 "w" 862 + "WAT" 233 4 865 "w" 865 + "WAT" 234 4 868 "w" 868 + "WAT" 235 4 871 "w" 871 + "WAT" 236 4 874 "w" 874 + "WAT" 237 4 877 "w" 877 + "WAT" 238 4 880 "w" 880 + "WAT" 239 4 883 "w" 883 + "WAT" 240 4 886 "w" 886 + "WAT" 241 4 889 "w" 889 + "WAT" 242 4 892 "w" 892 + "WAT" 243 4 895 "w" 895 + "WAT" 244 4 898 "w" 898 + "WAT" 245 4 901 "w" 901 + "WAT" 246 4 904 "w" 904 + "WAT" 247 4 907 "w" 907 + "WAT" 248 4 910 "w" 910 + "WAT" 249 4 913 "w" 913 + "WAT" 250 4 916 "w" 916 + "WAT" 251 4 919 "w" 919 + "WAT" 252 4 922 "w" 922 + "WAT" 253 4 925 "w" 925 + "WAT" 254 4 928 "w" 928 + "WAT" 255 4 931 "w" 931 + "WAT" 256 4 934 "w" 934 + "WAT" 257 4 937 "w" 937 + "WAT" 258 4 940 "w" 940 + "WAT" 259 4 943 "w" 943 + "WAT" 260 4 946 "w" 946 + "WAT" 261 4 949 "w" 949 + "WAT" 262 4 952 "w" 952 + "WAT" 263 4 955 "w" 955 + "WAT" 264 4 958 "w" 958 + "WAT" 265 4 961 "w" 961 + "WAT" 266 4 964 "w" 964 + "WAT" 267 4 967 "w" 967 + "WAT" 268 4 970 "w" 970 + "WAT" 269 4 973 "w" 973 + "WAT" 270 4 976 "w" 976 + "WAT" 271 4 979 "w" 979 + "WAT" 272 4 982 "w" 982 + "WAT" 273 4 985 "w" 985 + "WAT" 274 4 988 "w" 988 + "WAT" 275 4 991 "w" 991 + "WAT" 276 4 994 "w" 994 + "WAT" 277 4 997 "w" 997 + "WAT" 278 4 1000 "w" 1000 + "WAT" 279 4 1003 "w" 1003 + "WAT" 280 4 1006 "w" 1006 + "WAT" 281 4 1009 "w" 1009 + "WAT" 282 4 1012 "w" 1012 + "WAT" 283 4 1015 "w" 1015 + "WAT" 284 4 1018 "w" 1018 + "WAT" 285 4 1021 "w" 1021 + "WAT" 286 4 1024 "w" 1024 + "WAT" 287 4 1027 "w" 1027 + "WAT" 288 4 1030 "w" 1030 + "WAT" 289 4 1033 "w" 1033 + "WAT" 290 4 1036 "w" 1036 + "WAT" 291 4 1039 "w" 1039 + "WAT" 292 4 1042 "w" 1042 + "WAT" 293 4 1045 "w" 1045 + "WAT" 294 4 1048 "w" 1048 + "WAT" 295 4 1051 "w" 1051 + "WAT" 296 4 1054 "w" 1054 + "WAT" 297 4 1057 "w" 1057 + "WAT" 298 4 1060 "w" 1060 + "WAT" 299 4 1063 "w" 1063 + "WAT" 300 4 1066 "w" 1066 + "WAT" 301 4 1069 "w" 1069 + "WAT" 302 4 1072 "w" 1072 + "WAT" 303 4 1075 "w" 1075 + "WAT" 304 4 1078 "w" 1078 + "WAT" 305 4 1081 "w" 1081 + "WAT" 306 4 1084 "w" 1084 + "WAT" 307 4 1087 "w" 1087 + "WAT" 308 4 1090 "w" 1090 + "WAT" 309 4 1093 "w" 1093 + "WAT" 310 4 1096 "w" 1096 + "WAT" 311 4 1099 "w" 1099 + "WAT" 312 4 1102 "w" 1102 + "WAT" 313 4 1105 "w" 1105 + "WAT" 314 4 1108 "w" 1108 + "WAT" 315 4 1111 "w" 1111 + "WAT" 316 4 1114 "w" 1114 + "WAT" 317 4 1117 "w" 1117 + "WAT" 318 4 1120 "w" 1120 + "WAT" 319 4 1123 "w" 1123 + "WAT" 320 4 1126 "w" 1126 + "WAT" 321 4 1129 "w" 1129 + "WAT" 322 4 1132 "w" 1132 + "WAT" 323 4 1135 "w" 1135 + "WAT" 324 4 1138 "w" 1138 + "WAT" 325 4 1141 "w" 1141 + "WAT" 326 4 1144 "w" 1144 + "WAT" 327 4 1147 "w" 1147 + "WAT" 328 4 1150 "w" 1150 + "WAT" 329 4 1153 "w" 1153 + "WAT" 330 4 1156 "w" 1156 + "WAT" 331 4 1159 "w" 1159 + "WAT" 332 4 1162 "w" 1162 + "WAT" 333 4 1165 "w" 1165 + "WAT" 334 4 1168 "w" 1168 + "WAT" 335 4 1171 "w" 1171 + "WAT" 336 4 1174 "w" 1174 + "WAT" 337 4 1177 "w" 1177 + "WAT" 338 4 1180 "w" 1180 + "WAT" 339 4 1183 "w" 1183 + "WAT" 340 4 1186 "w" 1186 + "WAT" 341 4 1189 "w" 1189 + "WAT" 342 4 1192 "w" 1192 + "WAT" 343 4 1195 "w" 1195 + "WAT" 344 4 1198 "w" 1198 + "WAT" 345 4 1201 "w" 1201 + "WAT" 346 4 1204 "w" 1204 + "WAT" 347 4 1207 "w" 1207 + "WAT" 348 4 1210 "w" 1210 + "WAT" 349 4 1213 "w" 1213 + "WAT" 350 4 1216 "w" 1216 + "WAT" 351 4 1219 "w" 1219 + "WAT" 352 4 1222 "w" 1222 + 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1330 + "WAT" 389 4 1333 "w" 1333 + "WAT" 390 4 1336 "w" 1336 + "WAT" 391 4 1339 "w" 1339 + "WAT" 392 4 1342 "w" 1342 + "WAT" 393 4 1345 "w" 1345 + "WAT" 394 4 1348 "w" 1348 + "WAT" 395 4 1351 "w" 1351 + "WAT" 396 4 1354 "w" 1354 + "WAT" 397 4 1357 "w" 1357 + "WAT" 398 4 1360 "w" 1360 + "WAT" 399 4 1363 "w" 1363 + "WAT" 400 4 1366 "w" 1366 + "WAT" 401 4 1369 "w" 1369 + "WAT" 402 4 1372 "w" 1372 + "WAT" 403 4 1375 "w" 1375 + "WAT" 404 4 1378 "w" 1378 + "WAT" 405 4 1381 "w" 1381 + "WAT" 406 4 1384 "w" 1384 + "WAT" 407 4 1387 "w" 1387 + "WAT" 408 4 1390 "w" 1390 + "WAT" 409 4 1393 "w" 1393 + "WAT" 410 4 1396 "w" 1396 + "WAT" 411 4 1399 "w" 1399 + "WAT" 412 4 1402 "w" 1402 + "WAT" 413 4 1405 "w" 1405 + "WAT" 414 4 1408 "w" 1408 + "WAT" 415 4 1411 "w" 1411 + "WAT" 416 4 1414 "w" 1414 + "WAT" 417 4 1417 "w" 1417 + "WAT" 418 4 1420 "w" 1420 + "WAT" 419 4 1423 "w" 1423 + "WAT" 420 4 1426 "w" 1426 + "WAT" 421 4 1429 "w" 1429 + "WAT" 422 4 1432 "w" 1432 + "WAT" 423 4 1435 "w" 1435 + "WAT" 424 4 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array dbl + -1.000000 + 0.0 + 0.0 + 0.0 + 0.0 +!entry.WAT.unit.childsequence single int + 2 +!entry.WAT.unit.connect array int + 0 + 0 +!entry.WAT.unit.connectivity table int atom1x int atom2x int flags + 2 3 1 + 1 2 1 + 1 3 1 +!entry.WAT.unit.hierarchy table str abovetype int abovex str belowtype int belowx + "U" 0 "R" 1 + "R" 1 "A" 2 + "R" 1 "A" 3 + "R" 1 "A" 1 +!entry.WAT.unit.name single str + "TP3" +!entry.WAT.unit.positions table dbl x dbl y dbl z + 0.0 0.0 0.0 + 0.957200 0.0 0.0 + -0.239988 0.926627 0.0 +!entry.WAT.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x + 0 0 0 0 0 0 +!entry.WAT.unit.residues table str name int seq int childseq int startatomx str restype int imagingx + "WAT" 1 4 1 "w" 1 +!entry.WAT.unit.residuesPdbSequenceNumber array int + 0 +!entry.WAT.unit.solventcap array dbl + -1.000000 + 0.0 + 0.0 + 0.0 + 0.0 +!entry.WAT.unit.velocities table dbl x dbl y dbl z + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 diff --git a/data/solvents/PYRWAT1.off b/data/solvents/PYRWAT1.off new file mode 100644 index 0000000..40f419d --- /dev/null +++ b/data/solvents/PYRWAT1.off @@ -0,0 +1,9907 @@ +!!index array str + "PYR" + "PYRWAT1" + "PYRparm" + "WAT" +!entry.PYR.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg + "C1" "CP" 0 1 131072 1 6 -0.447000 + "H1" "HY" 0 1 131072 2 1 0.155000 + "C2" "CP" 0 1 131072 3 6 0.299000 + "H2" "HY" 0 1 131072 4 1 0.065000 + "C3" "CP" 0 1 131072 5 6 -0.447000 + "H3" "HY" 0 1 131072 6 1 0.155000 + "C4" "CP" 0 1 131072 7 6 0.473000 + "H4" "HY" 0 1 131072 8 1 0.012000 + "N1" "NP" 0 1 131072 9 7 -0.750000 + "C5" "CP" 0 1 131072 10 6 0.473000 + "H5" "HY" 0 1 131072 11 1 0.012000 +!entry.PYR.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg + "C1" "CP" 0 -1 0.0 + "H1" "HY" 0 -1 0.0 + "C2" "CP" 0 -1 0.0 + "H2" "HY" 0 -1 0.0 + "C3" "CP" 0 -1 0.0 + "H3" "HY" 0 -1 0.0 + "C4" "CP" 0 -1 0.0 + "H4" "HY" 0 -1 0.0 + "N1" "NP" 0 -1 0.0 + "C5" "CP" 0 -1 0.0 + "H5" "HY" 0 -1 0.0 +!entry.PYR.unit.boundbox array dbl + -1.000000 + 0.0 + 0.0 + 0.0 + 0.0 +!entry.PYR.unit.childsequence single int + 2 +!entry.PYR.unit.connect array int + 0 + 0 +!entry.PYR.unit.connectivity table int atom1x int atom2x int flags + 1 2 1 + 1 3 4 + 1 10 4 + 3 4 1 + 3 5 4 + 5 6 1 + 5 7 4 + 7 8 1 + 7 9 4 + 9 10 4 + 10 11 1 +!entry.PYR.unit.hierarchy table str abovetype int abovex str belowtype int belowx + "U" 0 "R" 1 + "R" 1 "A" 1 + "R" 1 "A" 2 + "R" 1 "A" 3 + "R" 1 "A" 4 + "R" 1 "A" 5 + "R" 1 "A" 6 + "R" 1 "A" 7 + "R" 1 "A" 8 + "R" 1 "A" 9 + "R" 1 "A" 10 + "R" 1 "A" 11 +!entry.PYR.unit.name single str + "PYR" +!entry.PYR.unit.positions table dbl x dbl y dbl z + -1.190000 0.666000 0.0 + -2.140000 1.169000 0.0 + 0.0 1.373000 0.0 + 0.0 2.448000 0.0 + 1.190000 0.666000 0.0 + 2.140000 1.169000 0.0 + 1.130000 -0.718000 0.0 + 2.036000 -1.300000 0.0 + 0.0 -1.401000 0.0 + -1.130000 -0.718000 0.0 + -2.036000 -1.300000 0.0 +!entry.PYR.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x + 0 0 0 0 0 0 +!entry.PYR.unit.residues table str name int seq int childseq int startatomx str restype int imagingx + "PYR" 1 12 1 "?" 0 +!entry.PYR.unit.residuesPdbSequenceNumber array int + 0 +!entry.PYR.unit.solventcap array dbl + -1.000000 + 0.0 + 0.0 + 0.0 + 0.0 +!entry.PYR.unit.velocities table dbl x dbl y dbl z + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 +!entry.PYRWAT1.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg + "C1" "CP" 0 1 131072 1 6 -0.447000 + "H1" "HY" 0 1 131072 2 1 0.155000 + "C2" "CP" 0 1 131072 3 6 0.299000 + "H2" "HY" 0 1 131072 4 1 0.065000 + "C3" "CP" 0 1 131072 5 6 -0.447000 + "H3" "HY" 0 1 131072 6 1 0.155000 + "C4" "CP" 0 1 131072 7 6 0.473000 + "H4" "HY" 0 1 131072 8 1 0.012000 + "N1" "NP" 0 1 131072 9 7 -0.750000 + "C5" 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1055 1053 1 + 1055 1054 1 + 1057 1056 1 + 1058 1056 1 + 1058 1057 1 + 1060 1059 1 + 1061 1059 1 + 1061 1060 1 + 1063 1062 1 + 1064 1062 1 + 1064 1063 1 + 1066 1065 1 + 1067 1065 1 + 1067 1066 1 + 1069 1068 1 + 1070 1068 1 + 1070 1069 1 + 1072 1071 1 + 1073 1071 1 + 1073 1072 1 + 1075 1074 1 + 1076 1074 1 + 1076 1075 1 + 1078 1077 1 + 1079 1077 1 + 1079 1078 1 + 1081 1080 1 + 1082 1080 1 + 1082 1081 1 + 1084 1083 1 + 1085 1083 1 + 1085 1084 1 + 1087 1086 1 + 1088 1086 1 + 1088 1087 1 + 1090 1089 1 + 1091 1089 1 + 1091 1090 1 + 1093 1092 1 + 1094 1092 1 + 1094 1093 1 + 1096 1095 1 + 1097 1095 1 + 1097 1096 1 + 1099 1098 1 + 1100 1098 1 + 1100 1099 1 + 1102 1101 1 + 1103 1101 1 + 1103 1102 1 + 1105 1104 1 + 1106 1104 1 + 1106 1105 1 + 1108 1107 1 + 1109 1107 1 + 1109 1108 1 + 1111 1110 1 + 1112 1110 1 + 1112 1111 1 + 1114 1113 1 + 1115 1113 1 + 1115 1114 1 + 1117 1116 1 + 1118 1116 1 + 1118 1117 1 + 1120 1119 1 + 1121 1119 1 + 1121 1120 1 + 1123 1122 1 + 1124 1122 1 + 1124 1123 1 + 1126 1125 1 + 1127 1125 1 + 1127 1126 1 + 1129 1128 1 + 1130 1128 1 + 1130 1129 1 + 1132 1131 1 + 1133 1131 1 + 1133 1132 1 + 1135 1134 1 + 1136 1134 1 + 1136 1135 1 + 1138 1137 1 + 1139 1137 1 + 1139 1138 1 + 1141 1140 1 + 1142 1140 1 + 1142 1141 1 + 1144 1143 1 + 1145 1143 1 + 1145 1144 1 + 1147 1146 1 + 1148 1146 1 + 1148 1147 1 + 1150 1149 1 + 1151 1149 1 + 1151 1150 1 + 1153 1152 1 + 1154 1152 1 + 1154 1153 1 + 1156 1155 1 + 1157 1155 1 + 1157 1156 1 + 1159 1158 1 + 1160 1158 1 + 1160 1159 1 + 1162 1161 1 + 1163 1161 1 + 1163 1162 1 + 1165 1164 1 + 1166 1164 1 + 1166 1165 1 + 1168 1167 1 + 1169 1167 1 + 1169 1168 1 + 1171 1170 1 + 1172 1170 1 + 1172 1171 1 + 1174 1173 1 + 1175 1173 1 + 1175 1174 1 + 1177 1176 1 + 1178 1176 1 + 1178 1177 1 + 1180 1179 1 + 1181 1179 1 + 1181 1180 1 + 1183 1182 1 + 1184 1182 1 + 1184 1183 1 + 1186 1185 1 + 1187 1185 1 + 1187 1186 1 + 1189 1188 1 + 1190 1188 1 + 1190 1189 1 + 1192 1191 1 + 1193 1191 1 + 1193 1192 1 + 1195 1194 1 + 1196 1194 1 + 1196 1195 1 + 1198 1197 1 + 1199 1197 1 + 1199 1198 1 + 1201 1200 1 + 1202 1200 1 + 1202 1201 1 + 1204 1203 1 + 1205 1203 1 + 1205 1204 1 + 1207 1206 1 + 1208 1206 1 + 1208 1207 1 + 1210 1209 1 + 1211 1209 1 + 1211 1210 1 + 1213 1212 1 + 1214 1212 1 + 1214 1213 1 + 1216 1215 1 + 1217 1215 1 + 1217 1216 1 + 1219 1218 1 + 1220 1218 1 + 1220 1219 1 + 1222 1221 1 + 1223 1221 1 + 1223 1222 1 + 1225 1224 1 + 1226 1224 1 + 1226 1225 1 + 1228 1227 1 + 1229 1227 1 + 1229 1228 1 + 1231 1230 1 + 1232 1230 1 + 1232 1231 1 + 1234 1233 1 + 1235 1233 1 + 1235 1234 1 + 1237 1236 1 + 1238 1236 1 + 1238 1237 1 + 1240 1239 1 + 1241 1239 1 + 1241 1240 1 + 1243 1242 1 + 1244 1242 1 + 1244 1243 1 + 1246 1245 1 + 1247 1245 1 + 1247 1246 1 + 1249 1248 1 + 1250 1248 1 + 1250 1249 1 + 1252 1251 1 + 1253 1251 1 + 1253 1252 1 + 1255 1254 1 + 1256 1254 1 + 1256 1255 1 + 1258 1257 1 + 1259 1257 1 + 1259 1258 1 + 1261 1260 1 + 1262 1260 1 + 1262 1261 1 + 1264 1263 1 + 1265 1263 1 + 1265 1264 1 + 1267 1266 1 + 1268 1266 1 + 1268 1267 1 + 1270 1269 1 + 1271 1269 1 + 1271 1270 1 + 1273 1272 1 + 1274 1272 1 + 1274 1273 1 + 1276 1275 1 + 1277 1275 1 + 1277 1276 1 + 1279 1278 1 + 1280 1278 1 + 1280 1279 1 + 1282 1281 1 + 1283 1281 1 + 1283 1282 1 + 1285 1284 1 + 1286 1284 1 + 1286 1285 1 + 1288 1287 1 + 1289 1287 1 + 1289 1288 1 + 1291 1290 1 + 1292 1290 1 + 1292 1291 1 + 1294 1293 1 + 1295 1293 1 + 1295 1294 1 + 1297 1296 1 + 1298 1296 1 + 1298 1297 1 + 1300 1299 1 + 1301 1299 1 + 1301 1300 1 + 1303 1302 1 + 1304 1302 1 + 1304 1303 1 + 1306 1305 1 + 1307 1305 1 + 1307 1306 1 + 1309 1308 1 + 1310 1308 1 + 1310 1309 1 + 1312 1311 1 + 1313 1311 1 + 1313 1312 1 + 1315 1314 1 + 1316 1314 1 + 1316 1315 1 + 1318 1317 1 + 1319 1317 1 + 1319 1318 1 + 1321 1320 1 + 1322 1320 1 + 1322 1321 1 + 1324 1323 1 + 1325 1323 1 + 1325 1324 1 +!entry.PYRWAT1.unit.hierarchy table str abovetype int abovex str belowtype int belowx + "U" 0 "R" 1 + "R" 1 "A" 11 + "R" 1 "A" 10 + "R" 1 "A" 9 + "R" 1 "A" 8 + "R" 1 "A" 7 + "R" 1 "A" 6 + "R" 1 "A" 5 + "R" 1 "A" 4 + "R" 1 "A" 3 + "R" 1 "A" 2 + "R" 1 "A" 1 + "U" 0 "R" 2 + "R" 2 "A" 12 + "R" 2 "A" 13 + "R" 2 "A" 14 + "U" 0 "R" 3 + "R" 3 "A" 15 + "R" 3 "A" 16 + "R" 3 "A" 17 + "U" 0 "R" 4 + "R" 4 "A" 18 + "R" 4 "A" 19 + "R" 4 "A" 20 + "U" 0 "R" 5 + "R" 5 "A" 21 + "R" 5 "A" 22 + "R" 5 "A" 23 + "U" 0 "R" 6 + "R" 6 "A" 24 + "R" 6 "A" 25 + "R" 6 "A" 26 + "U" 0 "R" 7 + "R" 7 "A" 27 + "R" 7 "A" 28 + "R" 7 "A" 29 + "U" 0 "R" 8 + "R" 8 "A" 30 + "R" 8 "A" 31 + "R" 8 "A" 32 + "U" 0 "R" 9 + "R" 9 "A" 33 + "R" 9 "A" 34 + "R" 9 "A" 35 + "U" 0 "R" 10 + "R" 10 "A" 36 + "R" 10 "A" 37 + "R" 10 "A" 38 + "U" 0 "R" 11 + "R" 11 "A" 39 + "R" 11 "A" 40 + "R" 11 "A" 41 + "U" 0 "R" 12 + "R" 12 "A" 42 + "R" 12 "A" 43 + "R" 12 "A" 44 + "U" 0 "R" 13 + "R" 13 "A" 45 + "R" 13 "A" 46 + "R" 13 "A" 47 + "U" 0 "R" 14 + "R" 14 "A" 48 + "R" 14 "A" 49 + "R" 14 "A" 50 + "U" 0 "R" 15 + "R" 15 "A" 51 + "R" 15 "A" 52 + "R" 15 "A" 53 + "U" 0 "R" 16 + "R" 16 "A" 54 + "R" 16 "A" 55 + "R" 16 "A" 56 + "U" 0 "R" 17 + "R" 17 "A" 57 + "R" 17 "A" 58 + "R" 17 "A" 59 + "U" 0 "R" 18 + "R" 18 "A" 60 + "R" 18 "A" 61 + "R" 18 "A" 62 + "U" 0 "R" 19 + "R" 19 "A" 63 + "R" 19 "A" 64 + "R" 19 "A" 65 + "U" 0 "R" 20 + "R" 20 "A" 66 + "R" 20 "A" 67 + "R" 20 "A" 68 + "U" 0 "R" 21 + "R" 21 "A" 69 + "R" 21 "A" 70 + "R" 21 "A" 71 + "U" 0 "R" 22 + "R" 22 "A" 72 + "R" 22 "A" 73 + "R" 22 "A" 74 + "U" 0 "R" 23 + "R" 23 "A" 75 + "R" 23 "A" 76 + "R" 23 "A" 77 + "U" 0 "R" 24 + "R" 24 "A" 78 + "R" 24 "A" 79 + "R" 24 "A" 80 + "U" 0 "R" 25 + "R" 25 "A" 81 + "R" 25 "A" 82 + "R" 25 "A" 83 + "U" 0 "R" 26 + "R" 26 "A" 84 + "R" 26 "A" 85 + "R" 26 "A" 86 + "U" 0 "R" 27 + "R" 27 "A" 87 + "R" 27 "A" 88 + "R" 27 "A" 89 + "U" 0 "R" 28 + "R" 28 "A" 90 + "R" 28 "A" 91 + "R" 28 "A" 92 + "U" 0 "R" 29 + "R" 29 "A" 93 + "R" 29 "A" 94 + "R" 29 "A" 95 + "U" 0 "R" 30 + "R" 30 "A" 96 + "R" 30 "A" 97 + "R" 30 "A" 98 + "U" 0 "R" 31 + "R" 31 "A" 99 + "R" 31 "A" 100 + "R" 31 "A" 101 + "U" 0 "R" 32 + "R" 32 "A" 102 + "R" 32 "A" 103 + "R" 32 "A" 104 + "U" 0 "R" 33 + "R" 33 "A" 105 + "R" 33 "A" 106 + "R" 33 "A" 107 + "U" 0 "R" 34 + "R" 34 "A" 108 + "R" 34 "A" 109 + "R" 34 "A" 110 + "U" 0 "R" 35 + "R" 35 "A" 111 + "R" 35 "A" 112 + "R" 35 "A" 113 + "U" 0 "R" 36 + "R" 36 "A" 114 + "R" 36 "A" 115 + "R" 36 "A" 116 + "U" 0 "R" 37 + "R" 37 "A" 117 + "R" 37 "A" 118 + "R" 37 "A" 119 + "U" 0 "R" 38 + "R" 38 "A" 120 + "R" 38 "A" 121 + "R" 38 "A" 122 + "U" 0 "R" 39 + "R" 39 "A" 123 + "R" 39 "A" 124 + "R" 39 "A" 125 + "U" 0 "R" 40 + "R" 40 "A" 126 + "R" 40 "A" 127 + "R" 40 "A" 128 + "U" 0 "R" 41 + "R" 41 "A" 129 + "R" 41 "A" 130 + "R" 41 "A" 131 + "U" 0 "R" 42 + "R" 42 "A" 132 + "R" 42 "A" 133 + "R" 42 "A" 134 + "U" 0 "R" 43 + "R" 43 "A" 135 + "R" 43 "A" 136 + "R" 43 "A" 137 + "U" 0 "R" 44 + "R" 44 "A" 138 + "R" 44 "A" 139 + "R" 44 "A" 140 + "U" 0 "R" 45 + "R" 45 "A" 141 + "R" 45 "A" 142 + "R" 45 "A" 143 + "U" 0 "R" 46 + "R" 46 "A" 144 + "R" 46 "A" 145 + "R" 46 "A" 146 + "U" 0 "R" 47 + "R" 47 "A" 147 + "R" 47 "A" 148 + "R" 47 "A" 149 + "U" 0 "R" 48 + "R" 48 "A" 150 + "R" 48 "A" 151 + "R" 48 "A" 152 + "U" 0 "R" 49 + "R" 49 "A" 153 + "R" 49 "A" 154 + "R" 49 "A" 155 + "U" 0 "R" 50 + "R" 50 "A" 156 + "R" 50 "A" 157 + "R" 50 "A" 158 + "U" 0 "R" 51 + "R" 51 "A" 159 + "R" 51 "A" 160 + "R" 51 "A" 161 + "U" 0 "R" 52 + "R" 52 "A" 162 + "R" 52 "A" 163 + "R" 52 "A" 164 + "U" 0 "R" 53 + "R" 53 "A" 165 + "R" 53 "A" 166 + "R" 53 "A" 167 + "U" 0 "R" 54 + "R" 54 "A" 168 + "R" 54 "A" 169 + "R" 54 "A" 170 + "U" 0 "R" 55 + "R" 55 "A" 171 + "R" 55 "A" 172 + "R" 55 "A" 173 + "U" 0 "R" 56 + "R" 56 "A" 174 + "R" 56 "A" 175 + "R" 56 "A" 176 + "U" 0 "R" 57 + "R" 57 "A" 177 + "R" 57 "A" 178 + "R" 57 "A" 179 + "U" 0 "R" 58 + "R" 58 "A" 180 + "R" 58 "A" 181 + "R" 58 "A" 182 + "U" 0 "R" 59 + "R" 59 "A" 183 + "R" 59 "A" 184 + "R" 59 "A" 185 + "U" 0 "R" 60 + "R" 60 "A" 186 + "R" 60 "A" 187 + "R" 60 "A" 188 + "U" 0 "R" 61 + "R" 61 "A" 189 + "R" 61 "A" 190 + "R" 61 "A" 191 + "U" 0 "R" 62 + "R" 62 "A" 192 + "R" 62 "A" 193 + "R" 62 "A" 194 + "U" 0 "R" 63 + "R" 63 "A" 195 + "R" 63 "A" 196 + "R" 63 "A" 197 + "U" 0 "R" 64 + "R" 64 "A" 198 + "R" 64 "A" 199 + "R" 64 "A" 200 + "U" 0 "R" 65 + "R" 65 "A" 201 + "R" 65 "A" 202 + "R" 65 "A" 203 + "U" 0 "R" 66 + "R" 66 "A" 204 + "R" 66 "A" 205 + "R" 66 "A" 206 + "U" 0 "R" 67 + "R" 67 "A" 207 + "R" 67 "A" 208 + "R" 67 "A" 209 + "U" 0 "R" 68 + "R" 68 "A" 210 + "R" 68 "A" 211 + "R" 68 "A" 212 + "U" 0 "R" 69 + "R" 69 "A" 213 + "R" 69 "A" 214 + "R" 69 "A" 215 + "U" 0 "R" 70 + "R" 70 "A" 216 + "R" 70 "A" 217 + "R" 70 "A" 218 + "U" 0 "R" 71 + "R" 71 "A" 219 + "R" 71 "A" 220 + "R" 71 "A" 221 + "U" 0 "R" 72 + "R" 72 "A" 222 + "R" 72 "A" 223 + "R" 72 "A" 224 + "U" 0 "R" 73 + "R" 73 "A" 225 + "R" 73 "A" 226 + "R" 73 "A" 227 + "U" 0 "R" 74 + "R" 74 "A" 228 + "R" 74 "A" 229 + "R" 74 "A" 230 + "U" 0 "R" 75 + "R" 75 "A" 231 + "R" 75 "A" 232 + "R" 75 "A" 233 + "U" 0 "R" 76 + "R" 76 "A" 234 + "R" 76 "A" 235 + "R" 76 "A" 236 + "U" 0 "R" 77 + "R" 77 "A" 237 + "R" 77 "A" 238 + "R" 77 "A" 239 + "U" 0 "R" 78 + "R" 78 "A" 240 + "R" 78 "A" 241 + "R" 78 "A" 242 + "U" 0 "R" 79 + "R" 79 "A" 243 + "R" 79 "A" 244 + "R" 79 "A" 245 + "U" 0 "R" 80 + "R" 80 "A" 246 + "R" 80 "A" 247 + "R" 80 "A" 248 + "U" 0 "R" 81 + "R" 81 "A" 249 + "R" 81 "A" 250 + "R" 81 "A" 251 + "U" 0 "R" 82 + "R" 82 "A" 252 + "R" 82 "A" 253 + "R" 82 "A" 254 + "U" 0 "R" 83 + "R" 83 "A" 255 + "R" 83 "A" 256 + "R" 83 "A" 257 + "U" 0 "R" 84 + "R" 84 "A" 258 + "R" 84 "A" 259 + "R" 84 "A" 260 + "U" 0 "R" 85 + "R" 85 "A" 261 + "R" 85 "A" 262 + "R" 85 "A" 263 + "U" 0 "R" 86 + "R" 86 "A" 264 + "R" 86 "A" 265 + "R" 86 "A" 266 + "U" 0 "R" 87 + "R" 87 "A" 267 + "R" 87 "A" 268 + "R" 87 "A" 269 + "U" 0 "R" 88 + "R" 88 "A" 270 + "R" 88 "A" 271 + "R" 88 "A" 272 + "U" 0 "R" 89 + "R" 89 "A" 273 + "R" 89 "A" 274 + "R" 89 "A" 275 + "U" 0 "R" 90 + "R" 90 "A" 276 + "R" 90 "A" 277 + "R" 90 "A" 278 + "U" 0 "R" 91 + "R" 91 "A" 279 + "R" 91 "A" 280 + "R" 91 "A" 281 + "U" 0 "R" 92 + "R" 92 "A" 282 + "R" 92 "A" 283 + "R" 92 "A" 284 + "U" 0 "R" 93 + "R" 93 "A" 285 + "R" 93 "A" 286 + "R" 93 "A" 287 + "U" 0 "R" 94 + "R" 94 "A" 288 + "R" 94 "A" 289 + "R" 94 "A" 290 + "U" 0 "R" 95 + "R" 95 "A" 291 + "R" 95 "A" 292 + "R" 95 "A" 293 + "U" 0 "R" 96 + "R" 96 "A" 294 + "R" 96 "A" 295 + "R" 96 "A" 296 + "U" 0 "R" 97 + "R" 97 "A" 297 + "R" 97 "A" 298 + "R" 97 "A" 299 + "U" 0 "R" 98 + "R" 98 "A" 300 + "R" 98 "A" 301 + "R" 98 "A" 302 + "U" 0 "R" 99 + "R" 99 "A" 303 + "R" 99 "A" 304 + "R" 99 "A" 305 + "U" 0 "R" 100 + "R" 100 "A" 306 + "R" 100 "A" 307 + "R" 100 "A" 308 + "U" 0 "R" 101 + "R" 101 "A" 309 + "R" 101 "A" 310 + "R" 101 "A" 311 + "U" 0 "R" 102 + "R" 102 "A" 312 + "R" 102 "A" 313 + "R" 102 "A" 314 + "U" 0 "R" 103 + "R" 103 "A" 315 + "R" 103 "A" 316 + "R" 103 "A" 317 + "U" 0 "R" 104 + "R" 104 "A" 318 + "R" 104 "A" 319 + "R" 104 "A" 320 + "U" 0 "R" 105 + "R" 105 "A" 321 + "R" 105 "A" 322 + "R" 105 "A" 323 + "U" 0 "R" 106 + "R" 106 "A" 324 + "R" 106 "A" 325 + "R" 106 "A" 326 + "U" 0 "R" 107 + "R" 107 "A" 327 + "R" 107 "A" 328 + "R" 107 "A" 329 + "U" 0 "R" 108 + "R" 108 "A" 330 + "R" 108 "A" 331 + "R" 108 "A" 332 + "U" 0 "R" 109 + "R" 109 "A" 333 + "R" 109 "A" 334 + "R" 109 "A" 335 + "U" 0 "R" 110 + "R" 110 "A" 336 + "R" 110 "A" 337 + "R" 110 "A" 338 + "U" 0 "R" 111 + "R" 111 "A" 339 + "R" 111 "A" 340 + "R" 111 "A" 341 + "U" 0 "R" 112 + "R" 112 "A" 342 + "R" 112 "A" 343 + "R" 112 "A" 344 + "U" 0 "R" 113 + "R" 113 "A" 345 + "R" 113 "A" 346 + "R" 113 "A" 347 + "U" 0 "R" 114 + "R" 114 "A" 348 + "R" 114 "A" 349 + "R" 114 "A" 350 + "U" 0 "R" 115 + "R" 115 "A" 351 + "R" 115 "A" 352 + "R" 115 "A" 353 + "U" 0 "R" 116 + "R" 116 "A" 354 + "R" 116 "A" 355 + "R" 116 "A" 356 + "U" 0 "R" 117 + "R" 117 "A" 357 + "R" 117 "A" 358 + "R" 117 "A" 359 + "U" 0 "R" 118 + "R" 118 "A" 360 + "R" 118 "A" 361 + "R" 118 "A" 362 + "U" 0 "R" 119 + "R" 119 "A" 363 + "R" 119 "A" 364 + "R" 119 "A" 365 + "U" 0 "R" 120 + "R" 120 "A" 366 + "R" 120 "A" 367 + "R" 120 "A" 368 + "U" 0 "R" 121 + "R" 121 "A" 369 + "R" 121 "A" 370 + "R" 121 "A" 371 + "U" 0 "R" 122 + "R" 122 "A" 372 + "R" 122 "A" 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"R" 336 "A" 1015 + "R" 336 "A" 1016 + "U" 0 "R" 337 + "R" 337 "A" 1017 + "R" 337 "A" 1018 + "R" 337 "A" 1019 + "U" 0 "R" 338 + "R" 338 "A" 1020 + "R" 338 "A" 1021 + "R" 338 "A" 1022 + "U" 0 "R" 339 + "R" 339 "A" 1023 + "R" 339 "A" 1024 + "R" 339 "A" 1025 + "U" 0 "R" 340 + "R" 340 "A" 1026 + "R" 340 "A" 1027 + "R" 340 "A" 1028 + "U" 0 "R" 341 + "R" 341 "A" 1029 + "R" 341 "A" 1030 + "R" 341 "A" 1031 + "U" 0 "R" 342 + "R" 342 "A" 1032 + "R" 342 "A" 1033 + "R" 342 "A" 1034 + "U" 0 "R" 343 + "R" 343 "A" 1035 + "R" 343 "A" 1036 + "R" 343 "A" 1037 + "U" 0 "R" 344 + "R" 344 "A" 1038 + "R" 344 "A" 1039 + "R" 344 "A" 1040 + "U" 0 "R" 345 + "R" 345 "A" 1041 + "R" 345 "A" 1042 + "R" 345 "A" 1043 + "U" 0 "R" 346 + "R" 346 "A" 1044 + "R" 346 "A" 1045 + "R" 346 "A" 1046 + "U" 0 "R" 347 + "R" 347 "A" 1047 + "R" 347 "A" 1048 + "R" 347 "A" 1049 + "U" 0 "R" 348 + "R" 348 "A" 1050 + "R" 348 "A" 1051 + "R" 348 "A" 1052 + "U" 0 "R" 349 + "R" 349 "A" 1053 + "R" 349 "A" 1054 + "R" 349 "A" 1055 + "U" 0 "R" 350 + "R" 350 "A" 1056 + "R" 350 "A" 1057 + "R" 350 "A" 1058 + "U" 0 "R" 351 + "R" 351 "A" 1059 + "R" 351 "A" 1060 + "R" 351 "A" 1061 + "U" 0 "R" 352 + "R" 352 "A" 1062 + "R" 352 "A" 1063 + "R" 352 "A" 1064 + "U" 0 "R" 353 + "R" 353 "A" 1065 + "R" 353 "A" 1066 + "R" 353 "A" 1067 + "U" 0 "R" 354 + "R" 354 "A" 1068 + "R" 354 "A" 1069 + "R" 354 "A" 1070 + "U" 0 "R" 355 + "R" 355 "A" 1071 + "R" 355 "A" 1072 + "R" 355 "A" 1073 + "U" 0 "R" 356 + "R" 356 "A" 1074 + "R" 356 "A" 1075 + "R" 356 "A" 1076 + "U" 0 "R" 357 + "R" 357 "A" 1077 + "R" 357 "A" 1078 + "R" 357 "A" 1079 + "U" 0 "R" 358 + "R" 358 "A" 1080 + "R" 358 "A" 1081 + "R" 358 "A" 1082 + "U" 0 "R" 359 + "R" 359 "A" 1083 + "R" 359 "A" 1084 + "R" 359 "A" 1085 + "U" 0 "R" 360 + "R" 360 "A" 1086 + "R" 360 "A" 1087 + "R" 360 "A" 1088 + "U" 0 "R" 361 + "R" 361 "A" 1089 + "R" 361 "A" 1090 + "R" 361 "A" 1091 + "U" 0 "R" 362 + "R" 362 "A" 1092 + "R" 362 "A" 1093 + "R" 362 "A" 1094 + "U" 0 "R" 363 + "R" 363 "A" 1095 + "R" 363 "A" 1096 + "R" 363 "A" 1097 + "U" 0 "R" 364 + "R" 364 "A" 1098 + "R" 364 "A" 1099 + "R" 364 "A" 1100 + "U" 0 "R" 365 + "R" 365 "A" 1101 + "R" 365 "A" 1102 + "R" 365 "A" 1103 + "U" 0 "R" 366 + "R" 366 "A" 1104 + "R" 366 "A" 1105 + "R" 366 "A" 1106 + "U" 0 "R" 367 + "R" 367 "A" 1107 + "R" 367 "A" 1108 + "R" 367 "A" 1109 + "U" 0 "R" 368 + "R" 368 "A" 1110 + "R" 368 "A" 1111 + "R" 368 "A" 1112 + "U" 0 "R" 369 + "R" 369 "A" 1113 + "R" 369 "A" 1114 + "R" 369 "A" 1115 + "U" 0 "R" 370 + "R" 370 "A" 1116 + "R" 370 "A" 1117 + "R" 370 "A" 1118 + "U" 0 "R" 371 + "R" 371 "A" 1119 + "R" 371 "A" 1120 + "R" 371 "A" 1121 + "U" 0 "R" 372 + "R" 372 "A" 1122 + "R" 372 "A" 1123 + "R" 372 "A" 1124 + "U" 0 "R" 373 + "R" 373 "A" 1125 + "R" 373 "A" 1126 + "R" 373 "A" 1127 + "U" 0 "R" 374 + "R" 374 "A" 1128 + "R" 374 "A" 1129 + "R" 374 "A" 1130 + "U" 0 "R" 375 + "R" 375 "A" 1131 + "R" 375 "A" 1132 + "R" 375 "A" 1133 + "U" 0 "R" 376 + "R" 376 "A" 1134 + "R" 376 "A" 1135 + "R" 376 "A" 1136 + "U" 0 "R" 377 + "R" 377 "A" 1137 + "R" 377 "A" 1138 + "R" 377 "A" 1139 + "U" 0 "R" 378 + "R" 378 "A" 1140 + "R" 378 "A" 1141 + "R" 378 "A" 1142 + "U" 0 "R" 379 + "R" 379 "A" 1143 + "R" 379 "A" 1144 + "R" 379 "A" 1145 + "U" 0 "R" 380 + "R" 380 "A" 1146 + "R" 380 "A" 1147 + "R" 380 "A" 1148 + "U" 0 "R" 381 + "R" 381 "A" 1149 + "R" 381 "A" 1150 + "R" 381 "A" 1151 + "U" 0 "R" 382 + "R" 382 "A" 1152 + "R" 382 "A" 1153 + "R" 382 "A" 1154 + "U" 0 "R" 383 + "R" 383 "A" 1155 + "R" 383 "A" 1156 + "R" 383 "A" 1157 + "U" 0 "R" 384 + "R" 384 "A" 1158 + "R" 384 "A" 1159 + "R" 384 "A" 1160 + "U" 0 "R" 385 + "R" 385 "A" 1161 + "R" 385 "A" 1162 + "R" 385 "A" 1163 + "U" 0 "R" 386 + "R" 386 "A" 1164 + "R" 386 "A" 1165 + "R" 386 "A" 1166 + "U" 0 "R" 387 + "R" 387 "A" 1167 + "R" 387 "A" 1168 + "R" 387 "A" 1169 + "U" 0 "R" 388 + "R" 388 "A" 1170 + "R" 388 "A" 1171 + "R" 388 "A" 1172 + "U" 0 "R" 389 + "R" 389 "A" 1173 + "R" 389 "A" 1174 + "R" 389 "A" 1175 + "U" 0 "R" 390 + "R" 390 "A" 1176 + "R" 390 "A" 1177 + "R" 390 "A" 1178 + "U" 0 "R" 391 + "R" 391 "A" 1179 + "R" 391 "A" 1180 + "R" 391 "A" 1181 + "U" 0 "R" 392 + "R" 392 "A" 1182 + "R" 392 "A" 1183 + "R" 392 "A" 1184 + "U" 0 "R" 393 + "R" 393 "A" 1185 + "R" 393 "A" 1186 + "R" 393 "A" 1187 + "U" 0 "R" 394 + "R" 394 "A" 1188 + "R" 394 "A" 1189 + "R" 394 "A" 1190 + "U" 0 "R" 395 + "R" 395 "A" 1191 + "R" 395 "A" 1192 + "R" 395 "A" 1193 + "U" 0 "R" 396 + "R" 396 "A" 1194 + "R" 396 "A" 1195 + "R" 396 "A" 1196 + "U" 0 "R" 397 + "R" 397 "A" 1197 + "R" 397 "A" 1198 + "R" 397 "A" 1199 + "U" 0 "R" 398 + "R" 398 "A" 1200 + "R" 398 "A" 1201 + "R" 398 "A" 1202 + "U" 0 "R" 399 + "R" 399 "A" 1203 + "R" 399 "A" 1204 + "R" 399 "A" 1205 + "U" 0 "R" 400 + "R" 400 "A" 1206 + "R" 400 "A" 1207 + "R" 400 "A" 1208 + "U" 0 "R" 401 + "R" 401 "A" 1209 + "R" 401 "A" 1210 + "R" 401 "A" 1211 + "U" 0 "R" 402 + "R" 402 "A" 1212 + "R" 402 "A" 1213 + "R" 402 "A" 1214 + "U" 0 "R" 403 + "R" 403 "A" 1215 + "R" 403 "A" 1216 + "R" 403 "A" 1217 + "U" 0 "R" 404 + "R" 404 "A" 1218 + "R" 404 "A" 1219 + "R" 404 "A" 1220 + "U" 0 "R" 405 + "R" 405 "A" 1221 + "R" 405 "A" 1222 + "R" 405 "A" 1223 + "U" 0 "R" 406 + "R" 406 "A" 1224 + "R" 406 "A" 1225 + "R" 406 "A" 1226 + "U" 0 "R" 407 + "R" 407 "A" 1227 + "R" 407 "A" 1228 + "R" 407 "A" 1229 + "U" 0 "R" 408 + "R" 408 "A" 1230 + "R" 408 "A" 1231 + "R" 408 "A" 1232 + "U" 0 "R" 409 + "R" 409 "A" 1233 + "R" 409 "A" 1234 + "R" 409 "A" 1235 + "U" 0 "R" 410 + "R" 410 "A" 1236 + "R" 410 "A" 1237 + "R" 410 "A" 1238 + "U" 0 "R" 411 + "R" 411 "A" 1239 + "R" 411 "A" 1240 + "R" 411 "A" 1241 + "U" 0 "R" 412 + "R" 412 "A" 1242 + "R" 412 "A" 1243 + "R" 412 "A" 1244 + "U" 0 "R" 413 + "R" 413 "A" 1245 + "R" 413 "A" 1246 + "R" 413 "A" 1247 + "U" 0 "R" 414 + "R" 414 "A" 1248 + "R" 414 "A" 1249 + "R" 414 "A" 1250 + "U" 0 "R" 415 + "R" 415 "A" 1251 + "R" 415 "A" 1252 + "R" 415 "A" 1253 + "U" 0 "R" 416 + "R" 416 "A" 1254 + "R" 416 "A" 1255 + "R" 416 "A" 1256 + "U" 0 "R" 417 + "R" 417 "A" 1257 + "R" 417 "A" 1258 + "R" 417 "A" 1259 + "U" 0 "R" 418 + "R" 418 "A" 1260 + "R" 418 "A" 1261 + "R" 418 "A" 1262 + "U" 0 "R" 419 + "R" 419 "A" 1263 + "R" 419 "A" 1264 + "R" 419 "A" 1265 + "U" 0 "R" 420 + "R" 420 "A" 1266 + "R" 420 "A" 1267 + "R" 420 "A" 1268 + "U" 0 "R" 421 + "R" 421 "A" 1269 + "R" 421 "A" 1270 + "R" 421 "A" 1271 + "U" 0 "R" 422 + "R" 422 "A" 1272 + "R" 422 "A" 1273 + "R" 422 "A" 1274 + "U" 0 "R" 423 + "R" 423 "A" 1275 + "R" 423 "A" 1276 + "R" 423 "A" 1277 + "U" 0 "R" 424 + "R" 424 "A" 1278 + "R" 424 "A" 1279 + "R" 424 "A" 1280 + "U" 0 "R" 425 + "R" 425 "A" 1281 + "R" 425 "A" 1282 + "R" 425 "A" 1283 + "U" 0 "R" 426 + "R" 426 "A" 1284 + "R" 426 "A" 1285 + "R" 426 "A" 1286 + "U" 0 "R" 427 + "R" 427 "A" 1287 + "R" 427 "A" 1288 + "R" 427 "A" 1289 + "U" 0 "R" 428 + "R" 428 "A" 1290 + "R" 428 "A" 1291 + "R" 428 "A" 1292 + "U" 0 "R" 429 + "R" 429 "A" 1293 + "R" 429 "A" 1294 + "R" 429 "A" 1295 + "U" 0 "R" 430 + "R" 430 "A" 1296 + "R" 430 "A" 1297 + "R" 430 "A" 1298 + "U" 0 "R" 431 + "R" 431 "A" 1299 + "R" 431 "A" 1300 + "R" 431 "A" 1301 + "U" 0 "R" 432 + "R" 432 "A" 1302 + "R" 432 "A" 1303 + "R" 432 "A" 1304 + "U" 0 "R" 433 + "R" 433 "A" 1305 + "R" 433 "A" 1306 + "R" 433 "A" 1307 + "U" 0 "R" 434 + "R" 434 "A" 1308 + "R" 434 "A" 1309 + "R" 434 "A" 1310 + "U" 0 "R" 435 + "R" 435 "A" 1311 + "R" 435 "A" 1312 + "R" 435 "A" 1313 + "U" 0 "R" 436 + "R" 436 "A" 1314 + "R" 436 "A" 1315 + "R" 436 "A" 1316 + "U" 0 "R" 437 + "R" 437 "A" 1317 + "R" 437 "A" 1318 + "R" 437 "A" 1319 + "U" 0 "R" 438 + "R" 438 "A" 1320 + "R" 438 "A" 1321 + "R" 438 "A" 1322 + "U" 0 "R" 439 + "R" 439 "A" 1323 + "R" 439 "A" 1324 + "R" 439 "A" 1325 +!entry.PYRWAT1.unit.name single str + "PYR" +!entry.PYRWAT1.unit.positions table dbl x dbl y dbl z + -1.197885 0.456800 -0.004804 + -2.147885 0.959800 -0.004804 + -0.007885 1.163800 -0.004804 + -0.007885 2.238800 -0.004804 + 1.182115 0.456800 -0.004804 + 2.132115 0.959800 -0.004804 + 1.122115 -0.927200 -0.004804 + 2.028115 -1.509200 -0.004804 + -0.007885 -1.610200 -0.004804 + -1.137885 -0.927200 -0.004804 + -2.043885 -1.509200 -0.004804 + 12.108036 8.679125 7.775530 + 12.027441 7.764586 7.504701 + 11.694478 9.175832 7.069501 + 10.239840 10.457027 9.656457 + 9.464050 9.977071 9.946314 + 10.891133 9.777592 9.482073 + 4.256423 10.769008 10.534033 + 3.424911 10.513879 10.933684 + 4.864521 10.840085 11.269825 + 2.665618 5.729197 4.318272 + 1.777288 6.070794 4.216260 + 2.949737 5.529229 3.426355 + 0.628919 8.329762 10.202242 + 1.200530 7.561982 10.202606 + 0.629073 8.628638 9.292903 + 10.711256 5.939784 9.890365 + 11.087738 5.066972 9.777733 + 10.613207 6.275654 8.999410 + 4.841757 4.312347 5.352110 + 4.948432 5.212720 5.658986 + 3.930993 4.264144 5.061575 + 2.490073 6.234248 10.597368 + 3.171084 6.498085 11.216109 + 2.174878 5.394335 10.931170 + 6.682530 7.280984 9.684628 + 7.190352 7.779081 10.325130 + 7.213854 6.504504 9.508564 + 4.647673 3.631836 11.958015 + 4.989354 4.476041 11.663402 + 3.709254 3.780210 12.074549 + 8.330462 1.120063 8.282474 + 8.637960 0.564752 7.566024 + 7.400532 1.254509 8.099773 + 10.718538 9.184946 5.018486 + 9.791466 9.118684 5.247333 + 10.871020 10.122959 4.904010 + 10.705446 5.456646 2.015202 + 9.765813 5.618042 2.100448 + 11.023772 6.175214 1.468801 + 6.324202 9.711420 7.800459 + 5.919902 8.999145 7.305049 + 6.410514 9.366744 8.689262 + 5.037064 6.485741 11.580363 + 5.588523 6.595275 10.805688 + 5.551415 6.859501 12.295886 + 3.024665 8.605918 5.301124 + 2.904425 9.332127 4.689251 + 2.714754 7.836209 4.823915 + 0.663202 11.777432 11.107988 + 0.741244 11.912309 10.163559 + 1.277370 11.069021 11.300800 + 5.491031 1.949425 8.683491 + 5.047846 2.730379 8.351942 + 6.049530 2.272414 9.390585 + 8.606913 1.570495 3.564074 + 7.982331 1.566482 4.289405 + 8.519925 0.703591 3.167671 + 7.528621 2.494158 10.542451 + 7.825854 3.400441 10.461653 + 8.077177 2.006036 9.928408 + 5.282453 7.072782 6.411615 + 5.056545 6.856499 7.316277 + 4.501706 7.505628 6.066213 + 11.118716 5.715473 7.041009 + 11.511673 6.032693 6.227877 + 11.480401 4.836661 7.155461 + 0.155133 2.305553 9.264029 + -0.133562 2.875839 9.976527 + 0.899709 1.825998 9.627152 + 0.342156 6.247565 0.474301 + 0.259623 7.190641 0.615800 + -0.009538 6.105056 -0.404464 + 11.704230 8.306048 11.136087 + 10.972342 8.814729 11.485097 + 11.306664 7.489046 10.834964 + 8.141969 4.981468 9.541336 + 8.145575 4.540463 8.691790 + 9.037081 5.303201 9.648518 + 3.992207 4.864117 8.500757 + 3.652212 5.341640 9.257461 + 3.229939 4.410629 8.140867 + 8.203984 5.982676 2.532012 + 8.325266 5.941324 3.480594 + 7.818835 6.845091 2.376685 + 12.166821 3.759416 10.548381 + 12.184095 4.210281 11.392565 + 11.918379 2.859980 10.761725 + 7.216134 8.292790 1.930342 + 6.647824 7.844615 1.303933 + 7.925034 8.652068 1.396857 + 8.442766 9.041646 11.287877 + 8.809779 8.567503 12.034011 + 8.253272 9.915803 11.628711 + 1.306815 3.786015 7.417224 + 1.021507 3.421582 8.255085 + 1.244701 3.054061 6.803538 + 4.760882 12.288609 4.202983 + 3.987108 11.748371 4.042855 + 5.490345 11.769270 3.864759 + 10.980674 2.678941 4.138561 + 10.167135 2.180258 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0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 +!entry.PYRWAT1.unit.residues table str name int seq int childseq int startatomx str restype int imagingx + "PYR" 1 12 1 "?" 0 + "WAT" 2 4 12 "w" 12 + "WAT" 3 4 15 "w" 15 + "WAT" 4 4 18 "w" 18 + "WAT" 5 4 21 "w" 21 + "WAT" 6 4 24 "w" 24 + "WAT" 7 4 27 "w" 27 + "WAT" 8 4 30 "w" 30 + "WAT" 9 4 33 "w" 33 + "WAT" 10 4 36 "w" 36 + "WAT" 11 4 39 "w" 39 + "WAT" 12 4 42 "w" 42 + "WAT" 13 4 45 "w" 45 + "WAT" 14 4 48 "w" 48 + "WAT" 15 4 51 "w" 51 + "WAT" 16 4 54 "w" 54 + "WAT" 17 4 57 "w" 57 + "WAT" 18 4 60 "w" 60 + "WAT" 19 4 63 "w" 63 + "WAT" 20 4 66 "w" 66 + "WAT" 21 4 69 "w" 69 + "WAT" 22 4 72 "w" 72 + "WAT" 23 4 75 "w" 75 + "WAT" 24 4 78 "w" 78 + "WAT" 25 4 81 "w" 81 + "WAT" 26 4 84 "w" 84 + "WAT" 27 4 87 "w" 87 + "WAT" 28 4 90 "w" 90 + "WAT" 29 4 93 "w" 93 + "WAT" 30 4 96 "w" 96 + "WAT" 31 4 99 "w" 99 + "WAT" 32 4 102 "w" 102 + "WAT" 33 4 105 "w" 105 + "WAT" 34 4 108 "w" 108 + "WAT" 35 4 111 "w" 111 + "WAT" 36 4 114 "w" 114 + "WAT" 37 4 117 "w" 117 + "WAT" 38 4 120 "w" 120 + "WAT" 39 4 123 "w" 123 + "WAT" 40 4 126 "w" 126 + "WAT" 41 4 129 "w" 129 + "WAT" 42 4 132 "w" 132 + "WAT" 43 4 135 "w" 135 + "WAT" 44 4 138 "w" 138 + "WAT" 45 4 141 "w" 141 + "WAT" 46 4 144 "w" 144 + "WAT" 47 4 147 "w" 147 + "WAT" 48 4 150 "w" 150 + "WAT" 49 4 153 "w" 153 + "WAT" 50 4 156 "w" 156 + "WAT" 51 4 159 "w" 159 + "WAT" 52 4 162 "w" 162 + "WAT" 53 4 165 "w" 165 + "WAT" 54 4 168 "w" 168 + "WAT" 55 4 171 "w" 171 + "WAT" 56 4 174 "w" 174 + "WAT" 57 4 177 "w" 177 + "WAT" 58 4 180 "w" 180 + "WAT" 59 4 183 "w" 183 + "WAT" 60 4 186 "w" 186 + "WAT" 61 4 189 "w" 189 + "WAT" 62 4 192 "w" 192 + "WAT" 63 4 195 "w" 195 + "WAT" 64 4 198 "w" 198 + "WAT" 65 4 201 "w" 201 + "WAT" 66 4 204 "w" 204 + "WAT" 67 4 207 "w" 207 + "WAT" 68 4 210 "w" 210 + "WAT" 69 4 213 "w" 213 + "WAT" 70 4 216 "w" 216 + "WAT" 71 4 219 "w" 219 + "WAT" 72 4 222 "w" 222 + "WAT" 73 4 225 "w" 225 + "WAT" 74 4 228 "w" 228 + "WAT" 75 4 231 "w" 231 + "WAT" 76 4 234 "w" 234 + "WAT" 77 4 237 "w" 237 + "WAT" 78 4 240 "w" 240 + "WAT" 79 4 243 "w" 243 + "WAT" 80 4 246 "w" 246 + "WAT" 81 4 249 "w" 249 + "WAT" 82 4 252 "w" 252 + "WAT" 83 4 255 "w" 255 + "WAT" 84 4 258 "w" 258 + "WAT" 85 4 261 "w" 261 + "WAT" 86 4 264 "w" 264 + "WAT" 87 4 267 "w" 267 + "WAT" 88 4 270 "w" 270 + "WAT" 89 4 273 "w" 273 + "WAT" 90 4 276 "w" 276 + "WAT" 91 4 279 "w" 279 + "WAT" 92 4 282 "w" 282 + "WAT" 93 4 285 "w" 285 + "WAT" 94 4 288 "w" 288 + "WAT" 95 4 291 "w" 291 + "WAT" 96 4 294 "w" 294 + "WAT" 97 4 297 "w" 297 + "WAT" 98 4 300 "w" 300 + "WAT" 99 4 303 "w" 303 + "WAT" 100 4 306 "w" 306 + "WAT" 101 4 309 "w" 309 + "WAT" 102 4 312 "w" 312 + "WAT" 103 4 315 "w" 315 + "WAT" 104 4 318 "w" 318 + "WAT" 105 4 321 "w" 321 + "WAT" 106 4 324 "w" 324 + "WAT" 107 4 327 "w" 327 + "WAT" 108 4 330 "w" 330 + "WAT" 109 4 333 "w" 333 + "WAT" 110 4 336 "w" 336 + "WAT" 111 4 339 "w" 339 + "WAT" 112 4 342 "w" 342 + "WAT" 113 4 345 "w" 345 + "WAT" 114 4 348 "w" 348 + "WAT" 115 4 351 "w" 351 + "WAT" 116 4 354 "w" 354 + "WAT" 117 4 357 "w" 357 + "WAT" 118 4 360 "w" 360 + "WAT" 119 4 363 "w" 363 + "WAT" 120 4 366 "w" 366 + "WAT" 121 4 369 "w" 369 + "WAT" 122 4 372 "w" 372 + "WAT" 123 4 375 "w" 375 + "WAT" 124 4 378 "w" 378 + "WAT" 125 4 381 "w" 381 + "WAT" 126 4 384 "w" 384 + "WAT" 127 4 387 "w" 387 + "WAT" 128 4 390 "w" 390 + "WAT" 129 4 393 "w" 393 + "WAT" 130 4 396 "w" 396 + "WAT" 131 4 399 "w" 399 + "WAT" 132 4 402 "w" 402 + "WAT" 133 4 405 "w" 405 + "WAT" 134 4 408 "w" 408 + "WAT" 135 4 411 "w" 411 + "WAT" 136 4 414 "w" 414 + "WAT" 137 4 417 "w" 417 + "WAT" 138 4 420 "w" 420 + "WAT" 139 4 423 "w" 423 + "WAT" 140 4 426 "w" 426 + "WAT" 141 4 429 "w" 429 + "WAT" 142 4 432 "w" 432 + "WAT" 143 4 435 "w" 435 + "WAT" 144 4 438 "w" 438 + "WAT" 145 4 441 "w" 441 + "WAT" 146 4 444 "w" 444 + "WAT" 147 4 447 "w" 447 + "WAT" 148 4 450 "w" 450 + "WAT" 149 4 453 "w" 453 + "WAT" 150 4 456 "w" 456 + "WAT" 151 4 459 "w" 459 + "WAT" 152 4 462 "w" 462 + "WAT" 153 4 465 "w" 465 + "WAT" 154 4 468 "w" 468 + "WAT" 155 4 471 "w" 471 + "WAT" 156 4 474 "w" 474 + "WAT" 157 4 477 "w" 477 + "WAT" 158 4 480 "w" 480 + "WAT" 159 4 483 "w" 483 + "WAT" 160 4 486 "w" 486 + "WAT" 161 4 489 "w" 489 + "WAT" 162 4 492 "w" 492 + "WAT" 163 4 495 "w" 495 + "WAT" 164 4 498 "w" 498 + "WAT" 165 4 501 "w" 501 + "WAT" 166 4 504 "w" 504 + "WAT" 167 4 507 "w" 507 + "WAT" 168 4 510 "w" 510 + "WAT" 169 4 513 "w" 513 + "WAT" 170 4 516 "w" 516 + "WAT" 171 4 519 "w" 519 + "WAT" 172 4 522 "w" 522 + "WAT" 173 4 525 "w" 525 + "WAT" 174 4 528 "w" 528 + "WAT" 175 4 531 "w" 531 + "WAT" 176 4 534 "w" 534 + "WAT" 177 4 537 "w" 537 + "WAT" 178 4 540 "w" 540 + "WAT" 179 4 543 "w" 543 + "WAT" 180 4 546 "w" 546 + "WAT" 181 4 549 "w" 549 + "WAT" 182 4 552 "w" 552 + "WAT" 183 4 555 "w" 555 + "WAT" 184 4 558 "w" 558 + "WAT" 185 4 561 "w" 561 + "WAT" 186 4 564 "w" 564 + "WAT" 187 4 567 "w" 567 + "WAT" 188 4 570 "w" 570 + "WAT" 189 4 573 "w" 573 + "WAT" 190 4 576 "w" 576 + "WAT" 191 4 579 "w" 579 + "WAT" 192 4 582 "w" 582 + "WAT" 193 4 585 "w" 585 + "WAT" 194 4 588 "w" 588 + "WAT" 195 4 591 "w" 591 + "WAT" 196 4 594 "w" 594 + "WAT" 197 4 597 "w" 597 + "WAT" 198 4 600 "w" 600 + "WAT" 199 4 603 "w" 603 + "WAT" 200 4 606 "w" 606 + "WAT" 201 4 609 "w" 609 + "WAT" 202 4 612 "w" 612 + "WAT" 203 4 615 "w" 615 + "WAT" 204 4 618 "w" 618 + "WAT" 205 4 621 "w" 621 + "WAT" 206 4 624 "w" 624 + "WAT" 207 4 627 "w" 627 + "WAT" 208 4 630 "w" 630 + "WAT" 209 4 633 "w" 633 + "WAT" 210 4 636 "w" 636 + "WAT" 211 4 639 "w" 639 + "WAT" 212 4 642 "w" 642 + "WAT" 213 4 645 "w" 645 + "WAT" 214 4 648 "w" 648 + "WAT" 215 4 651 "w" 651 + "WAT" 216 4 654 "w" 654 + "WAT" 217 4 657 "w" 657 + "WAT" 218 4 660 "w" 660 + "WAT" 219 4 663 "w" 663 + "WAT" 220 4 666 "w" 666 + "WAT" 221 4 669 "w" 669 + "WAT" 222 4 672 "w" 672 + "WAT" 223 4 675 "w" 675 + "WAT" 224 4 678 "w" 678 + "WAT" 225 4 681 "w" 681 + "WAT" 226 4 684 "w" 684 + "WAT" 227 4 687 "w" 687 + "WAT" 228 4 690 "w" 690 + "WAT" 229 4 693 "w" 693 + "WAT" 230 4 696 "w" 696 + "WAT" 231 4 699 "w" 699 + "WAT" 232 4 702 "w" 702 + "WAT" 233 4 705 "w" 705 + "WAT" 234 4 708 "w" 708 + "WAT" 235 4 711 "w" 711 + "WAT" 236 4 714 "w" 714 + "WAT" 237 4 717 "w" 717 + "WAT" 238 4 720 "w" 720 + "WAT" 239 4 723 "w" 723 + "WAT" 240 4 726 "w" 726 + "WAT" 241 4 729 "w" 729 + "WAT" 242 4 732 "w" 732 + "WAT" 243 4 735 "w" 735 + "WAT" 244 4 738 "w" 738 + "WAT" 245 4 741 "w" 741 + "WAT" 246 4 744 "w" 744 + "WAT" 247 4 747 "w" 747 + "WAT" 248 4 750 "w" 750 + "WAT" 249 4 753 "w" 753 + "WAT" 250 4 756 "w" 756 + "WAT" 251 4 759 "w" 759 + "WAT" 252 4 762 "w" 762 + "WAT" 253 4 765 "w" 765 + "WAT" 254 4 768 "w" 768 + "WAT" 255 4 771 "w" 771 + "WAT" 256 4 774 "w" 774 + "WAT" 257 4 777 "w" 777 + "WAT" 258 4 780 "w" 780 + "WAT" 259 4 783 "w" 783 + "WAT" 260 4 786 "w" 786 + "WAT" 261 4 789 "w" 789 + "WAT" 262 4 792 "w" 792 + "WAT" 263 4 795 "w" 795 + "WAT" 264 4 798 "w" 798 + "WAT" 265 4 801 "w" 801 + "WAT" 266 4 804 "w" 804 + "WAT" 267 4 807 "w" 807 + "WAT" 268 4 810 "w" 810 + "WAT" 269 4 813 "w" 813 + "WAT" 270 4 816 "w" 816 + "WAT" 271 4 819 "w" 819 + "WAT" 272 4 822 "w" 822 + "WAT" 273 4 825 "w" 825 + "WAT" 274 4 828 "w" 828 + "WAT" 275 4 831 "w" 831 + "WAT" 276 4 834 "w" 834 + "WAT" 277 4 837 "w" 837 + "WAT" 278 4 840 "w" 840 + "WAT" 279 4 843 "w" 843 + "WAT" 280 4 846 "w" 846 + "WAT" 281 4 849 "w" 849 + "WAT" 282 4 852 "w" 852 + "WAT" 283 4 855 "w" 855 + "WAT" 284 4 858 "w" 858 + "WAT" 285 4 861 "w" 861 + "WAT" 286 4 864 "w" 864 + "WAT" 287 4 867 "w" 867 + "WAT" 288 4 870 "w" 870 + "WAT" 289 4 873 "w" 873 + "WAT" 290 4 876 "w" 876 + "WAT" 291 4 879 "w" 879 + "WAT" 292 4 882 "w" 882 + "WAT" 293 4 885 "w" 885 + "WAT" 294 4 888 "w" 888 + "WAT" 295 4 891 "w" 891 + "WAT" 296 4 894 "w" 894 + "WAT" 297 4 897 "w" 897 + "WAT" 298 4 900 "w" 900 + "WAT" 299 4 903 "w" 903 + "WAT" 300 4 906 "w" 906 + "WAT" 301 4 909 "w" 909 + "WAT" 302 4 912 "w" 912 + "WAT" 303 4 915 "w" 915 + "WAT" 304 4 918 "w" 918 + "WAT" 305 4 921 "w" 921 + "WAT" 306 4 924 "w" 924 + "WAT" 307 4 927 "w" 927 + "WAT" 308 4 930 "w" 930 + "WAT" 309 4 933 "w" 933 + "WAT" 310 4 936 "w" 936 + "WAT" 311 4 939 "w" 939 + "WAT" 312 4 942 "w" 942 + "WAT" 313 4 945 "w" 945 + "WAT" 314 4 948 "w" 948 + "WAT" 315 4 951 "w" 951 + "WAT" 316 4 954 "w" 954 + "WAT" 317 4 957 "w" 957 + "WAT" 318 4 960 "w" 960 + "WAT" 319 4 963 "w" 963 + "WAT" 320 4 966 "w" 966 + "WAT" 321 4 969 "w" 969 + "WAT" 322 4 972 "w" 972 + "WAT" 323 4 975 "w" 975 + "WAT" 324 4 978 "w" 978 + "WAT" 325 4 981 "w" 981 + "WAT" 326 4 984 "w" 984 + "WAT" 327 4 987 "w" 987 + "WAT" 328 4 990 "w" 990 + "WAT" 329 4 993 "w" 993 + "WAT" 330 4 996 "w" 996 + "WAT" 331 4 999 "w" 999 + "WAT" 332 4 1002 "w" 1002 + "WAT" 333 4 1005 "w" 1005 + "WAT" 334 4 1008 "w" 1008 + "WAT" 335 4 1011 "w" 1011 + "WAT" 336 4 1014 "w" 1014 + "WAT" 337 4 1017 "w" 1017 + "WAT" 338 4 1020 "w" 1020 + "WAT" 339 4 1023 "w" 1023 + "WAT" 340 4 1026 "w" 1026 + "WAT" 341 4 1029 "w" 1029 + "WAT" 342 4 1032 "w" 1032 + "WAT" 343 4 1035 "w" 1035 + "WAT" 344 4 1038 "w" 1038 + "WAT" 345 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dbl kt dbl t0 str desc + "CP" "CP" "HY" 50.000000 2.094396 "" + "CP" "CP" "CP" 63.000000 2.094396 "" + "CP" "CP" "NP" 70.000000 2.146756 "" + "CP" "NP" "CP" 70.000000 2.042036 "" + "HY" "CP" "NP" 70.000000 2.024583 "" +!entry.PYRparm.parm.atoms table str type dbl mass dbl e dbl r int element int hybrid str desc dbl polar + "CP" 12.010000 0.070000 1.964000 6 2 "" 0.360000 + "HY" 1.008000 0.030000 1.347000 -1 0 "" 0.167000 + "NP" 14.010000 0.170000 1.796000 7 2 "" 0.530000 +!entry.PYRparm.parm.bonds table str type1 str type2 dbl kb dbl r0 str desc + "CP" "HY" 367.000000 1.080000 "" + "CP" "CP" 469.000000 1.400000 "" + "CP" "NP" 483.000000 1.339000 "" +!entry.PYRparm.parm.torsionOrders array str + "0123" + "0123" +!entry.PYRparm.parm.torsions table str type1 str type2 str type3 str type4 int type dbl kp int n dbl p0 str desc + "?" "CP" "CP" "?" 0 3.625000 2 3.141594 "" + "?" "CP" "NP" "?" 0 4.800000 2 3.141594 "" +!entry.WAT.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg + "O" "OW" 0 1 131072 1 8 -0.834000 + "H1" "HW" 0 1 131072 2 1 0.417000 + "H2" "HW" 0 1 131072 3 1 0.417000 +!entry.WAT.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg + "O" "OW" 0 -1 0.0 + "H1" "HW" 0 -1 0.0 + "H2" "HW" 0 -1 0.0 +!entry.WAT.unit.boundbox array dbl + -1.000000 + 0.0 + 0.0 + 0.0 + 0.0 +!entry.WAT.unit.childsequence single int + 2 +!entry.WAT.unit.connect array int + 0 + 0 +!entry.WAT.unit.connectivity table int atom1x int atom2x int flags + 1 2 1 + 1 3 1 + 2 3 1 +!entry.WAT.unit.hierarchy table str abovetype int abovex str belowtype int belowx + "U" 0 "R" 1 + "R" 1 "A" 1 + "R" 1 "A" 2 + "R" 1 "A" 3 +!entry.WAT.unit.name single str + "TP3" +!entry.WAT.unit.positions table dbl x dbl y dbl z + 0.0 0.0 0.0 + 0.957200 0.0 0.0 + -0.239988 0.926627 0.0 +!entry.WAT.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x + 0 0 0 0 0 0 +!entry.WAT.unit.residues table str name int seq int childseq int startatomx str restype int imagingx + "WAT" 1 4 1 "w" 1 +!entry.WAT.unit.residuesPdbSequenceNumber array int + 0 +!entry.WAT.unit.solventcap array dbl + -1.000000 + 0.0 + 0.0 + 0.0 + 0.0 +!entry.WAT.unit.velocities table dbl x dbl y dbl z + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 diff --git a/data/solvents/WATBOX.off b/data/solvents/WATBOX.off new file mode 100644 index 0000000..2cdfbf1 --- /dev/null +++ b/data/solvents/WATBOX.off @@ -0,0 +1,4833 @@ +!!index array str + "TIP3PBOX" + "WAT" +!entry.TIP3PBOX.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg + "O" "OW" 0 1 131072 1 8 -0.834000 + "H1" "HW" 0 1 131072 2 1 0.417000 + "H2" "HW" 0 1 131072 3 1 0.417000 + "O" "OW" 0 2 131072 1 8 -0.834000 + "H1" "HW" 0 2 131072 2 1 0.417000 + "H2" "HW" 0 2 131072 3 1 0.417000 + "O" "OW" 0 3 131072 1 8 -0.834000 + "H1" "HW" 0 3 131072 2 1 0.417000 + "H2" "HW" 0 3 131072 3 1 0.417000 + "O" "OW" 0 4 131072 1 8 -0.834000 + "H1" "HW" 0 4 131072 2 1 0.417000 + "H2" "HW" 0 4 131072 3 1 0.417000 + "O" "OW" 0 5 131072 1 8 -0.834000 + "H1" "HW" 0 5 131072 2 1 0.417000 + "H2" "HW" 0 5 131072 3 1 0.417000 + "O" "OW" 0 6 131072 1 8 -0.834000 + "H1" "HW" 0 6 131072 2 1 0.417000 + "H2" "HW" 0 6 131072 3 1 0.417000 + "O" "OW" 0 7 131072 1 8 -0.834000 + "H1" "HW" 0 7 131072 2 1 0.417000 + "H2" "HW" 0 7 131072 3 1 0.417000 + "O" "OW" 0 8 131072 1 8 -0.834000 + "H1" "HW" 0 8 131072 2 1 0.417000 + "H2" "HW" 0 8 131072 3 1 0.417000 + "O" "OW" 0 9 131072 1 8 -0.834000 + "H1" "HW" 0 9 131072 2 1 0.417000 + "H2" "HW" 0 9 131072 3 1 0.417000 + "O" "OW" 0 10 131072 1 8 -0.834000 + "H1" "HW" 0 10 131072 2 1 0.417000 + "H2" "HW" 0 10 131072 3 1 0.417000 + "O" "OW" 0 11 131072 1 8 -0.834000 + "H1" "HW" 0 11 131072 2 1 0.417000 + "H2" "HW" 0 11 131072 3 1 0.417000 + "O" "OW" 0 12 131072 1 8 -0.834000 + "H1" "HW" 0 12 131072 2 1 0.417000 + "H2" "HW" 0 12 131072 3 1 0.417000 + "O" "OW" 0 13 131072 1 8 -0.834000 + "H1" "HW" 0 13 131072 2 1 0.417000 + "H2" "HW" 0 13 131072 3 1 0.417000 + "O" "OW" 0 14 131072 1 8 -0.834000 + "H1" "HW" 0 14 131072 2 1 0.417000 + "H2" "HW" 0 14 131072 3 1 0.417000 + "O" "OW" 0 15 131072 1 8 -0.834000 + "H1" "HW" 0 15 131072 2 1 0.417000 + "H2" "HW" 0 15 131072 3 1 0.417000 + "O" "OW" 0 16 131072 1 8 -0.834000 + "H1" "HW" 0 16 131072 2 1 0.417000 + "H2" "HW" 0 16 131072 3 1 0.417000 + "O" "OW" 0 17 131072 1 8 -0.834000 + "H1" "HW" 0 17 131072 2 1 0.417000 + "H2" "HW" 0 17 131072 3 1 0.417000 + "O" "OW" 0 18 131072 1 8 -0.834000 + "H1" "HW" 0 18 131072 2 1 0.417000 + "H2" "HW" 0 18 131072 3 1 0.417000 + "O" "OW" 0 19 131072 1 8 -0.834000 + "H1" "HW" 0 19 131072 2 1 0.417000 + "H2" "HW" 0 19 131072 3 1 0.417000 + "O" "OW" 0 20 131072 1 8 -0.834000 + "H1" "HW" 0 20 131072 2 1 0.417000 + "H2" "HW" 0 20 131072 3 1 0.417000 + "O" "OW" 0 21 131072 1 8 -0.834000 + "H1" "HW" 0 21 131072 2 1 0.417000 + "H2" "HW" 0 21 131072 3 1 0.417000 + "O" "OW" 0 22 131072 1 8 -0.834000 + "H1" "HW" 0 22 131072 2 1 0.417000 + "H2" "HW" 0 22 131072 3 1 0.417000 + "O" "OW" 0 23 131072 1 8 -0.834000 + "H1" "HW" 0 23 131072 2 1 0.417000 + "H2" "HW" 0 23 131072 3 1 0.417000 + "O" "OW" 0 24 131072 1 8 -0.834000 + "H1" "HW" 0 24 131072 2 1 0.417000 + "H2" "HW" 0 24 131072 3 1 0.417000 + "O" "OW" 0 25 131072 1 8 -0.834000 + "H1" "HW" 0 25 131072 2 1 0.417000 + "H2" "HW" 0 25 131072 3 1 0.417000 + "O" "OW" 0 26 131072 1 8 -0.834000 + "H1" "HW" 0 26 131072 2 1 0.417000 + "H2" "HW" 0 26 131072 3 1 0.417000 + "O" "OW" 0 27 131072 1 8 -0.834000 + "H1" "HW" 0 27 131072 2 1 0.417000 + "H2" "HW" 0 27 131072 3 1 0.417000 + "O" "OW" 0 28 131072 1 8 -0.834000 + "H1" "HW" 0 28 131072 2 1 0.417000 + "H2" "HW" 0 28 131072 3 1 0.417000 + "O" "OW" 0 29 131072 1 8 -0.834000 + "H1" "HW" 0 29 131072 2 1 0.417000 + "H2" "HW" 0 29 131072 3 1 0.417000 + "O" "OW" 0 30 131072 1 8 -0.834000 + "H1" "HW" 0 30 131072 2 1 0.417000 + "H2" "HW" 0 30 131072 3 1 0.417000 + "O" "OW" 0 31 131072 1 8 -0.834000 + "H1" "HW" 0 31 131072 2 1 0.417000 + "H2" "HW" 0 31 131072 3 1 0.417000 + "O" "OW" 0 32 131072 1 8 -0.834000 + "H1" "HW" 0 32 131072 2 1 0.417000 + "H2" "HW" 0 32 131072 3 1 0.417000 + "O" "OW" 0 33 131072 1 8 -0.834000 + "H1" "HW" 0 33 131072 2 1 0.417000 + "H2" "HW" 0 33 131072 3 1 0.417000 + "O" "OW" 0 34 131072 1 8 -0.834000 + "H1" "HW" 0 34 131072 2 1 0.417000 + "H2" "HW" 0 34 131072 3 1 0.417000 + "O" "OW" 0 35 131072 1 8 -0.834000 + "H1" "HW" 0 35 131072 2 1 0.417000 + "H2" "HW" 0 35 131072 3 1 0.417000 + "O" "OW" 0 36 131072 1 8 -0.834000 + "H1" "HW" 0 36 131072 2 1 0.417000 + "H2" "HW" 0 36 131072 3 1 0.417000 + "O" "OW" 0 37 131072 1 8 -0.834000 + "H1" "HW" 0 37 131072 2 1 0.417000 + "H2" "HW" 0 37 131072 3 1 0.417000 + "O" "OW" 0 38 131072 1 8 -0.834000 + "H1" "HW" 0 38 131072 2 1 0.417000 + "H2" "HW" 0 38 131072 3 1 0.417000 + "O" "OW" 0 39 131072 1 8 -0.834000 + "H1" "HW" 0 39 131072 2 1 0.417000 + "H2" "HW" 0 39 131072 3 1 0.417000 + "O" "OW" 0 40 131072 1 8 -0.834000 + "H1" "HW" 0 40 131072 2 1 0.417000 + "H2" "HW" 0 40 131072 3 1 0.417000 + "O" "OW" 0 41 131072 1 8 -0.834000 + "H1" "HW" 0 41 131072 2 1 0.417000 + "H2" "HW" 0 41 131072 3 1 0.417000 + "O" "OW" 0 42 131072 1 8 -0.834000 + "H1" "HW" 0 42 131072 2 1 0.417000 + "H2" "HW" 0 42 131072 3 1 0.417000 + "O" "OW" 0 43 131072 1 8 -0.834000 + "H1" "HW" 0 43 131072 2 1 0.417000 + "H2" "HW" 0 43 131072 3 1 0.417000 + "O" "OW" 0 44 131072 1 8 -0.834000 + "H1" "HW" 0 44 131072 2 1 0.417000 + "H2" "HW" 0 44 131072 3 1 0.417000 + "O" "OW" 0 45 131072 1 8 -0.834000 + "H1" "HW" 0 45 131072 2 1 0.417000 + "H2" "HW" 0 45 131072 3 1 0.417000 + "O" "OW" 0 46 131072 1 8 -0.834000 + "H1" "HW" 0 46 131072 2 1 0.417000 + "H2" "HW" 0 46 131072 3 1 0.417000 + "O" "OW" 0 47 131072 1 8 -0.834000 + "H1" "HW" 0 47 131072 2 1 0.417000 + "H2" "HW" 0 47 131072 3 1 0.417000 + "O" "OW" 0 48 131072 1 8 -0.834000 + "H1" "HW" 0 48 131072 2 1 0.417000 + "H2" "HW" 0 48 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1 + 535 537 1 + 536 537 1 + 538 539 1 + 538 540 1 + 539 540 1 + 541 542 1 + 541 543 1 + 542 543 1 + 544 545 1 + 544 546 1 + 545 546 1 + 547 548 1 + 547 549 1 + 548 549 1 + 550 551 1 + 550 552 1 + 551 552 1 + 553 554 1 + 553 555 1 + 554 555 1 + 556 557 1 + 556 558 1 + 557 558 1 + 559 560 1 + 559 561 1 + 560 561 1 + 562 563 1 + 562 564 1 + 563 564 1 + 565 566 1 + 565 567 1 + 566 567 1 + 568 569 1 + 568 570 1 + 569 570 1 + 571 572 1 + 571 573 1 + 572 573 1 + 574 575 1 + 574 576 1 + 575 576 1 + 577 578 1 + 577 579 1 + 578 579 1 + 580 581 1 + 580 582 1 + 581 582 1 + 583 584 1 + 583 585 1 + 584 585 1 + 586 587 1 + 586 588 1 + 587 588 1 + 589 590 1 + 589 591 1 + 590 591 1 + 592 593 1 + 592 594 1 + 593 594 1 + 595 596 1 + 595 597 1 + 596 597 1 + 598 599 1 + 598 600 1 + 599 600 1 + 601 602 1 + 601 603 1 + 602 603 1 + 604 605 1 + 604 606 1 + 605 606 1 + 607 608 1 + 607 609 1 + 608 609 1 + 610 611 1 + 610 612 1 + 611 612 1 + 613 614 1 + 613 615 1 + 614 615 1 + 616 617 1 + 616 618 1 + 617 618 1 + 619 620 1 + 619 621 1 + 620 621 1 + 622 623 1 + 622 624 1 + 623 624 1 + 625 626 1 + 625 627 1 + 626 627 1 + 628 629 1 + 628 630 1 + 629 630 1 + 631 632 1 + 631 633 1 + 632 633 1 + 634 635 1 + 634 636 1 + 635 636 1 + 637 638 1 + 637 639 1 + 638 639 1 + 640 641 1 + 640 642 1 + 641 642 1 + 643 644 1 + 643 645 1 + 644 645 1 + 646 647 1 + 646 648 1 + 647 648 1 +!entry.TIP3PBOX.unit.hierarchy table str abovetype int abovex str belowtype int belowx + "U" 0 "R" 1 + "R" 1 "A" 1 + "R" 1 "A" 2 + "R" 1 "A" 3 + "U" 0 "R" 2 + "R" 2 "A" 4 + "R" 2 "A" 5 + "R" 2 "A" 6 + "U" 0 "R" 3 + "R" 3 "A" 7 + "R" 3 "A" 8 + "R" 3 "A" 9 + "U" 0 "R" 4 + "R" 4 "A" 10 + "R" 4 "A" 11 + "R" 4 "A" 12 + "U" 0 "R" 5 + "R" 5 "A" 13 + "R" 5 "A" 14 + "R" 5 "A" 15 + "U" 0 "R" 6 + "R" 6 "A" 16 + "R" 6 "A" 17 + "R" 6 "A" 18 + "U" 0 "R" 7 + "R" 7 "A" 19 + "R" 7 "A" 20 + "R" 7 "A" 21 + "U" 0 "R" 8 + "R" 8 "A" 22 + "R" 8 "A" 23 + "R" 8 "A" 24 + "U" 0 "R" 9 + "R" 9 "A" 25 + "R" 9 "A" 26 + "R" 9 "A" 27 + "U" 0 "R" 10 + "R" 10 "A" 28 + "R" 10 "A" 29 + "R" 10 "A" 30 + "U" 0 "R" 11 + "R" 11 "A" 31 + "R" 11 "A" 32 + "R" 11 "A" 33 + "U" 0 "R" 12 + "R" 12 "A" 34 + "R" 12 "A" 35 + "R" 12 "A" 36 + "U" 0 "R" 13 + "R" 13 "A" 37 + "R" 13 "A" 38 + "R" 13 "A" 39 + "U" 0 "R" 14 + "R" 14 "A" 40 + "R" 14 "A" 41 + "R" 14 "A" 42 + "U" 0 "R" 15 + "R" 15 "A" 43 + "R" 15 "A" 44 + "R" 15 "A" 45 + "U" 0 "R" 16 + "R" 16 "A" 46 + "R" 16 "A" 47 + "R" 16 "A" 48 + "U" 0 "R" 17 + "R" 17 "A" 49 + "R" 17 "A" 50 + "R" 17 "A" 51 + "U" 0 "R" 18 + "R" 18 "A" 52 + "R" 18 "A" 53 + "R" 18 "A" 54 + "U" 0 "R" 19 + "R" 19 "A" 55 + "R" 19 "A" 56 + "R" 19 "A" 57 + "U" 0 "R" 20 + "R" 20 "A" 58 + "R" 20 "A" 59 + "R" 20 "A" 60 + "U" 0 "R" 21 + "R" 21 "A" 61 + "R" 21 "A" 62 + "R" 21 "A" 63 + "U" 0 "R" 22 + "R" 22 "A" 64 + "R" 22 "A" 65 + "R" 22 "A" 66 + "U" 0 "R" 23 + "R" 23 "A" 67 + "R" 23 "A" 68 + "R" 23 "A" 69 + "U" 0 "R" 24 + "R" 24 "A" 70 + "R" 24 "A" 71 + "R" 24 "A" 72 + "U" 0 "R" 25 + "R" 25 "A" 73 + "R" 25 "A" 74 + "R" 25 "A" 75 + "U" 0 "R" 26 + "R" 26 "A" 76 + "R" 26 "A" 77 + "R" 26 "A" 78 + "U" 0 "R" 27 + "R" 27 "A" 79 + "R" 27 "A" 80 + "R" 27 "A" 81 + "U" 0 "R" 28 + "R" 28 "A" 82 + "R" 28 "A" 83 + "R" 28 "A" 84 + "U" 0 "R" 29 + "R" 29 "A" 85 + "R" 29 "A" 86 + "R" 29 "A" 87 + "U" 0 "R" 30 + "R" 30 "A" 88 + "R" 30 "A" 89 + "R" 30 "A" 90 + "U" 0 "R" 31 + "R" 31 "A" 91 + "R" 31 "A" 92 + "R" 31 "A" 93 + "U" 0 "R" 32 + "R" 32 "A" 94 + "R" 32 "A" 95 + "R" 32 "A" 96 + "U" 0 "R" 33 + "R" 33 "A" 97 + "R" 33 "A" 98 + "R" 33 "A" 99 + "U" 0 "R" 34 + "R" 34 "A" 100 + "R" 34 "A" 101 + "R" 34 "A" 102 + "U" 0 "R" 35 + "R" 35 "A" 103 + "R" 35 "A" 104 + "R" 35 "A" 105 + "U" 0 "R" 36 + "R" 36 "A" 106 + "R" 36 "A" 107 + "R" 36 "A" 108 + "U" 0 "R" 37 + "R" 37 "A" 109 + "R" 37 "A" 110 + "R" 37 "A" 111 + "U" 0 "R" 38 + "R" 38 "A" 112 + "R" 38 "A" 113 + "R" 38 "A" 114 + "U" 0 "R" 39 + "R" 39 "A" 115 + "R" 39 "A" 116 + "R" 39 "A" 117 + "U" 0 "R" 40 + "R" 40 "A" 118 + "R" 40 "A" 119 + "R" 40 "A" 120 + "U" 0 "R" 41 + "R" 41 "A" 121 + "R" 41 "A" 122 + "R" 41 "A" 123 + "U" 0 "R" 42 + "R" 42 "A" 124 + "R" 42 "A" 125 + "R" 42 "A" 126 + "U" 0 "R" 43 + "R" 43 "A" 127 + "R" 43 "A" 128 + "R" 43 "A" 129 + "U" 0 "R" 44 + "R" 44 "A" 130 + "R" 44 "A" 131 + "R" 44 "A" 132 + "U" 0 "R" 45 + "R" 45 "A" 133 + "R" 45 "A" 134 + "R" 45 "A" 135 + "U" 0 "R" 46 + "R" 46 "A" 136 + "R" 46 "A" 137 + "R" 46 "A" 138 + "U" 0 "R" 47 + "R" 47 "A" 139 + "R" 47 "A" 140 + "R" 47 "A" 141 + "U" 0 "R" 48 + "R" 48 "A" 142 + "R" 48 "A" 143 + "R" 48 "A" 144 + "U" 0 "R" 49 + "R" 49 "A" 145 + "R" 49 "A" 146 + "R" 49 "A" 147 + "U" 0 "R" 50 + "R" 50 "A" 148 + "R" 50 "A" 149 + "R" 50 "A" 150 + "U" 0 "R" 51 + "R" 51 "A" 151 + "R" 51 "A" 152 + "R" 51 "A" 153 + "U" 0 "R" 52 + "R" 52 "A" 154 + "R" 52 "A" 155 + "R" 52 "A" 156 + "U" 0 "R" 53 + "R" 53 "A" 157 + "R" 53 "A" 158 + "R" 53 "A" 159 + "U" 0 "R" 54 + "R" 54 "A" 160 + "R" 54 "A" 161 + "R" 54 "A" 162 + "U" 0 "R" 55 + "R" 55 "A" 163 + "R" 55 "A" 164 + "R" 55 "A" 165 + "U" 0 "R" 56 + "R" 56 "A" 166 + "R" 56 "A" 167 + "R" 56 "A" 168 + "U" 0 "R" 57 + "R" 57 "A" 169 + "R" 57 "A" 170 + "R" 57 "A" 171 + "U" 0 "R" 58 + "R" 58 "A" 172 + "R" 58 "A" 173 + "R" 58 "A" 174 + "U" 0 "R" 59 + "R" 59 "A" 175 + "R" 59 "A" 176 + "R" 59 "A" 177 + "U" 0 "R" 60 + "R" 60 "A" 178 + "R" 60 "A" 179 + "R" 60 "A" 180 + "U" 0 "R" 61 + "R" 61 "A" 181 + "R" 61 "A" 182 + "R" 61 "A" 183 + "U" 0 "R" 62 + "R" 62 "A" 184 + "R" 62 "A" 185 + "R" 62 "A" 186 + "U" 0 "R" 63 + "R" 63 "A" 187 + "R" 63 "A" 188 + "R" 63 "A" 189 + "U" 0 "R" 64 + "R" 64 "A" 190 + "R" 64 "A" 191 + "R" 64 "A" 192 + "U" 0 "R" 65 + "R" 65 "A" 193 + "R" 65 "A" 194 + "R" 65 "A" 195 + "U" 0 "R" 66 + "R" 66 "A" 196 + "R" 66 "A" 197 + "R" 66 "A" 198 + "U" 0 "R" 67 + "R" 67 "A" 199 + "R" 67 "A" 200 + "R" 67 "A" 201 + "U" 0 "R" 68 + "R" 68 "A" 202 + "R" 68 "A" 203 + "R" 68 "A" 204 + "U" 0 "R" 69 + "R" 69 "A" 205 + "R" 69 "A" 206 + "R" 69 "A" 207 + "U" 0 "R" 70 + "R" 70 "A" 208 + "R" 70 "A" 209 + "R" 70 "A" 210 + "U" 0 "R" 71 + "R" 71 "A" 211 + "R" 71 "A" 212 + "R" 71 "A" 213 + "U" 0 "R" 72 + "R" 72 "A" 214 + "R" 72 "A" 215 + "R" 72 "A" 216 + "U" 0 "R" 73 + "R" 73 "A" 217 + "R" 73 "A" 218 + "R" 73 "A" 219 + "U" 0 "R" 74 + "R" 74 "A" 220 + "R" 74 "A" 221 + "R" 74 "A" 222 + "U" 0 "R" 75 + "R" 75 "A" 223 + "R" 75 "A" 224 + "R" 75 "A" 225 + "U" 0 "R" 76 + "R" 76 "A" 226 + "R" 76 "A" 227 + "R" 76 "A" 228 + "U" 0 "R" 77 + "R" 77 "A" 229 + "R" 77 "A" 230 + "R" 77 "A" 231 + "U" 0 "R" 78 + "R" 78 "A" 232 + "R" 78 "A" 233 + "R" 78 "A" 234 + "U" 0 "R" 79 + "R" 79 "A" 235 + "R" 79 "A" 236 + "R" 79 "A" 237 + "U" 0 "R" 80 + "R" 80 "A" 238 + "R" 80 "A" 239 + "R" 80 "A" 240 + "U" 0 "R" 81 + "R" 81 "A" 241 + "R" 81 "A" 242 + "R" 81 "A" 243 + "U" 0 "R" 82 + "R" 82 "A" 244 + "R" 82 "A" 245 + "R" 82 "A" 246 + "U" 0 "R" 83 + "R" 83 "A" 247 + "R" 83 "A" 248 + "R" 83 "A" 249 + "U" 0 "R" 84 + "R" 84 "A" 250 + "R" 84 "A" 251 + "R" 84 "A" 252 + "U" 0 "R" 85 + "R" 85 "A" 253 + "R" 85 "A" 254 + "R" 85 "A" 255 + "U" 0 "R" 86 + "R" 86 "A" 256 + "R" 86 "A" 257 + "R" 86 "A" 258 + "U" 0 "R" 87 + "R" 87 "A" 259 + "R" 87 "A" 260 + "R" 87 "A" 261 + "U" 0 "R" 88 + "R" 88 "A" 262 + "R" 88 "A" 263 + "R" 88 "A" 264 + "U" 0 "R" 89 + "R" 89 "A" 265 + "R" 89 "A" 266 + "R" 89 "A" 267 + "U" 0 "R" 90 + "R" 90 "A" 268 + "R" 90 "A" 269 + "R" 90 "A" 270 + "U" 0 "R" 91 + "R" 91 "A" 271 + "R" 91 "A" 272 + "R" 91 "A" 273 + "U" 0 "R" 92 + "R" 92 "A" 274 + "R" 92 "A" 275 + "R" 92 "A" 276 + "U" 0 "R" 93 + "R" 93 "A" 277 + "R" 93 "A" 278 + "R" 93 "A" 279 + "U" 0 "R" 94 + "R" 94 "A" 280 + "R" 94 "A" 281 + "R" 94 "A" 282 + "U" 0 "R" 95 + "R" 95 "A" 283 + "R" 95 "A" 284 + "R" 95 "A" 285 + "U" 0 "R" 96 + "R" 96 "A" 286 + "R" 96 "A" 287 + "R" 96 "A" 288 + "U" 0 "R" 97 + "R" 97 "A" 289 + "R" 97 "A" 290 + "R" 97 "A" 291 + "U" 0 "R" 98 + "R" 98 "A" 292 + "R" 98 "A" 293 + "R" 98 "A" 294 + "U" 0 "R" 99 + "R" 99 "A" 295 + "R" 99 "A" 296 + "R" 99 "A" 297 + "U" 0 "R" 100 + "R" 100 "A" 298 + "R" 100 "A" 299 + "R" 100 "A" 300 + "U" 0 "R" 101 + "R" 101 "A" 301 + "R" 101 "A" 302 + "R" 101 "A" 303 + "U" 0 "R" 102 + "R" 102 "A" 304 + "R" 102 "A" 305 + "R" 102 "A" 306 + "U" 0 "R" 103 + "R" 103 "A" 307 + "R" 103 "A" 308 + "R" 103 "A" 309 + "U" 0 "R" 104 + "R" 104 "A" 310 + "R" 104 "A" 311 + "R" 104 "A" 312 + "U" 0 "R" 105 + "R" 105 "A" 313 + "R" 105 "A" 314 + "R" 105 "A" 315 + "U" 0 "R" 106 + "R" 106 "A" 316 + "R" 106 "A" 317 + "R" 106 "A" 318 + "U" 0 "R" 107 + "R" 107 "A" 319 + "R" 107 "A" 320 + "R" 107 "A" 321 + "U" 0 "R" 108 + "R" 108 "A" 322 + "R" 108 "A" 323 + "R" 108 "A" 324 + "U" 0 "R" 109 + "R" 109 "A" 325 + "R" 109 "A" 326 + "R" 109 "A" 327 + "U" 0 "R" 110 + "R" 110 "A" 328 + "R" 110 "A" 329 + "R" 110 "A" 330 + "U" 0 "R" 111 + "R" 111 "A" 331 + "R" 111 "A" 332 + "R" 111 "A" 333 + "U" 0 "R" 112 + "R" 112 "A" 334 + "R" 112 "A" 335 + "R" 112 "A" 336 + "U" 0 "R" 113 + "R" 113 "A" 337 + "R" 113 "A" 338 + "R" 113 "A" 339 + "U" 0 "R" 114 + "R" 114 "A" 340 + "R" 114 "A" 341 + "R" 114 "A" 342 + "U" 0 "R" 115 + "R" 115 "A" 343 + "R" 115 "A" 344 + "R" 115 "A" 345 + "U" 0 "R" 116 + "R" 116 "A" 346 + "R" 116 "A" 347 + "R" 116 "A" 348 + "U" 0 "R" 117 + "R" 117 "A" 349 + "R" 117 "A" 350 + "R" 117 "A" 351 + "U" 0 "R" 118 + "R" 118 "A" 352 + "R" 118 "A" 353 + "R" 118 "A" 354 + "U" 0 "R" 119 + "R" 119 "A" 355 + "R" 119 "A" 356 + "R" 119 "A" 357 + "U" 0 "R" 120 + "R" 120 "A" 358 + "R" 120 "A" 359 + "R" 120 "A" 360 + "U" 0 "R" 121 + "R" 121 "A" 361 + "R" 121 "A" 362 + "R" 121 "A" 363 + "U" 0 "R" 122 + "R" 122 "A" 364 + "R" 122 "A" 365 + "R" 122 "A" 366 + "U" 0 "R" 123 + "R" 123 "A" 367 + "R" 123 "A" 368 + "R" 123 "A" 369 + "U" 0 "R" 124 + "R" 124 "A" 370 + "R" 124 "A" 371 + "R" 124 "A" 372 + "U" 0 "R" 125 + "R" 125 "A" 373 + "R" 125 "A" 374 + "R" 125 "A" 375 + "U" 0 "R" 126 + "R" 126 "A" 376 + "R" 126 "A" 377 + "R" 126 "A" 378 + "U" 0 "R" 127 + "R" 127 "A" 379 + "R" 127 "A" 380 + "R" 127 "A" 381 + "U" 0 "R" 128 + "R" 128 "A" 382 + "R" 128 "A" 383 + "R" 128 "A" 384 + "U" 0 "R" 129 + "R" 129 "A" 385 + "R" 129 "A" 386 + "R" 129 "A" 387 + "U" 0 "R" 130 + "R" 130 "A" 388 + "R" 130 "A" 389 + "R" 130 "A" 390 + "U" 0 "R" 131 + "R" 131 "A" 391 + "R" 131 "A" 392 + "R" 131 "A" 393 + "U" 0 "R" 132 + "R" 132 "A" 394 + "R" 132 "A" 395 + "R" 132 "A" 396 + "U" 0 "R" 133 + "R" 133 "A" 397 + "R" 133 "A" 398 + "R" 133 "A" 399 + "U" 0 "R" 134 + "R" 134 "A" 400 + "R" 134 "A" 401 + "R" 134 "A" 402 + "U" 0 "R" 135 + "R" 135 "A" 403 + "R" 135 "A" 404 + "R" 135 "A" 405 + "U" 0 "R" 136 + "R" 136 "A" 406 + "R" 136 "A" 407 + "R" 136 "A" 408 + "U" 0 "R" 137 + "R" 137 "A" 409 + "R" 137 "A" 410 + "R" 137 "A" 411 + "U" 0 "R" 138 + "R" 138 "A" 412 + "R" 138 "A" 413 + "R" 138 "A" 414 + "U" 0 "R" 139 + "R" 139 "A" 415 + "R" 139 "A" 416 + "R" 139 "A" 417 + "U" 0 "R" 140 + "R" 140 "A" 418 + "R" 140 "A" 419 + "R" 140 "A" 420 + "U" 0 "R" 141 + "R" 141 "A" 421 + "R" 141 "A" 422 + "R" 141 "A" 423 + "U" 0 "R" 142 + "R" 142 "A" 424 + "R" 142 "A" 425 + "R" 142 "A" 426 + "U" 0 "R" 143 + "R" 143 "A" 427 + "R" 143 "A" 428 + "R" 143 "A" 429 + "U" 0 "R" 144 + "R" 144 "A" 430 + "R" 144 "A" 431 + "R" 144 "A" 432 + "U" 0 "R" 145 + "R" 145 "A" 433 + "R" 145 "A" 434 + "R" 145 "A" 435 + "U" 0 "R" 146 + "R" 146 "A" 436 + "R" 146 "A" 437 + "R" 146 "A" 438 + "U" 0 "R" 147 + "R" 147 "A" 439 + "R" 147 "A" 440 + "R" 147 "A" 441 + "U" 0 "R" 148 + "R" 148 "A" 442 + "R" 148 "A" 443 + "R" 148 "A" 444 + "U" 0 "R" 149 + "R" 149 "A" 445 + "R" 149 "A" 446 + "R" 149 "A" 447 + "U" 0 "R" 150 + "R" 150 "A" 448 + "R" 150 "A" 449 + "R" 150 "A" 450 + "U" 0 "R" 151 + "R" 151 "A" 451 + "R" 151 "A" 452 + "R" 151 "A" 453 + "U" 0 "R" 152 + "R" 152 "A" 454 + "R" 152 "A" 455 + "R" 152 "A" 456 + "U" 0 "R" 153 + "R" 153 "A" 457 + "R" 153 "A" 458 + "R" 153 "A" 459 + "U" 0 "R" 154 + "R" 154 "A" 460 + "R" 154 "A" 461 + "R" 154 "A" 462 + "U" 0 "R" 155 + "R" 155 "A" 463 + "R" 155 "A" 464 + "R" 155 "A" 465 + "U" 0 "R" 156 + "R" 156 "A" 466 + "R" 156 "A" 467 + "R" 156 "A" 468 + "U" 0 "R" 157 + "R" 157 "A" 469 + "R" 157 "A" 470 + "R" 157 "A" 471 + "U" 0 "R" 158 + "R" 158 "A" 472 + "R" 158 "A" 473 + "R" 158 "A" 474 + "U" 0 "R" 159 + "R" 159 "A" 475 + "R" 159 "A" 476 + "R" 159 "A" 477 + "U" 0 "R" 160 + "R" 160 "A" 478 + "R" 160 "A" 479 + "R" 160 "A" 480 + "U" 0 "R" 161 + "R" 161 "A" 481 + "R" 161 "A" 482 + "R" 161 "A" 483 + "U" 0 "R" 162 + "R" 162 "A" 484 + "R" 162 "A" 485 + "R" 162 "A" 486 + "U" 0 "R" 163 + "R" 163 "A" 487 + "R" 163 "A" 488 + "R" 163 "A" 489 + "U" 0 "R" 164 + "R" 164 "A" 490 + "R" 164 "A" 491 + "R" 164 "A" 492 + "U" 0 "R" 165 + "R" 165 "A" 493 + "R" 165 "A" 494 + "R" 165 "A" 495 + "U" 0 "R" 166 + "R" 166 "A" 496 + "R" 166 "A" 497 + "R" 166 "A" 498 + "U" 0 "R" 167 + "R" 167 "A" 499 + "R" 167 "A" 500 + "R" 167 "A" 501 + "U" 0 "R" 168 + "R" 168 "A" 502 + "R" 168 "A" 503 + "R" 168 "A" 504 + "U" 0 "R" 169 + "R" 169 "A" 505 + "R" 169 "A" 506 + "R" 169 "A" 507 + "U" 0 "R" 170 + "R" 170 "A" 508 + "R" 170 "A" 509 + "R" 170 "A" 510 + "U" 0 "R" 171 + "R" 171 "A" 511 + "R" 171 "A" 512 + "R" 171 "A" 513 + "U" 0 "R" 172 + "R" 172 "A" 514 + "R" 172 "A" 515 + "R" 172 "A" 516 + "U" 0 "R" 173 + "R" 173 "A" 517 + "R" 173 "A" 518 + "R" 173 "A" 519 + "U" 0 "R" 174 + "R" 174 "A" 520 + "R" 174 "A" 521 + "R" 174 "A" 522 + "U" 0 "R" 175 + "R" 175 "A" 523 + "R" 175 "A" 524 + "R" 175 "A" 525 + "U" 0 "R" 176 + "R" 176 "A" 526 + "R" 176 "A" 527 + "R" 176 "A" 528 + "U" 0 "R" 177 + "R" 177 "A" 529 + "R" 177 "A" 530 + "R" 177 "A" 531 + "U" 0 "R" 178 + "R" 178 "A" 532 + "R" 178 "A" 533 + "R" 178 "A" 534 + "U" 0 "R" 179 + "R" 179 "A" 535 + "R" 179 "A" 536 + "R" 179 "A" 537 + "U" 0 "R" 180 + "R" 180 "A" 538 + "R" 180 "A" 539 + "R" 180 "A" 540 + "U" 0 "R" 181 + "R" 181 "A" 541 + "R" 181 "A" 542 + "R" 181 "A" 543 + "U" 0 "R" 182 + "R" 182 "A" 544 + "R" 182 "A" 545 + "R" 182 "A" 546 + "U" 0 "R" 183 + "R" 183 "A" 547 + "R" 183 "A" 548 + "R" 183 "A" 549 + "U" 0 "R" 184 + "R" 184 "A" 550 + "R" 184 "A" 551 + "R" 184 "A" 552 + "U" 0 "R" 185 + "R" 185 "A" 553 + "R" 185 "A" 554 + "R" 185 "A" 555 + "U" 0 "R" 186 + "R" 186 "A" 556 + "R" 186 "A" 557 + "R" 186 "A" 558 + "U" 0 "R" 187 + "R" 187 "A" 559 + "R" 187 "A" 560 + "R" 187 "A" 561 + "U" 0 "R" 188 + "R" 188 "A" 562 + "R" 188 "A" 563 + "R" 188 "A" 564 + "U" 0 "R" 189 + "R" 189 "A" 565 + "R" 189 "A" 566 + "R" 189 "A" 567 + "U" 0 "R" 190 + "R" 190 "A" 568 + "R" 190 "A" 569 + "R" 190 "A" 570 + "U" 0 "R" 191 + "R" 191 "A" 571 + "R" 191 "A" 572 + "R" 191 "A" 573 + "U" 0 "R" 192 + "R" 192 "A" 574 + "R" 192 "A" 575 + "R" 192 "A" 576 + "U" 0 "R" 193 + "R" 193 "A" 577 + "R" 193 "A" 578 + "R" 193 "A" 579 + "U" 0 "R" 194 + "R" 194 "A" 580 + "R" 194 "A" 581 + "R" 194 "A" 582 + "U" 0 "R" 195 + "R" 195 "A" 583 + "R" 195 "A" 584 + "R" 195 "A" 585 + "U" 0 "R" 196 + "R" 196 "A" 586 + "R" 196 "A" 587 + "R" 196 "A" 588 + "U" 0 "R" 197 + "R" 197 "A" 589 + "R" 197 "A" 590 + "R" 197 "A" 591 + "U" 0 "R" 198 + "R" 198 "A" 592 + "R" 198 "A" 593 + "R" 198 "A" 594 + "U" 0 "R" 199 + "R" 199 "A" 595 + "R" 199 "A" 596 + "R" 199 "A" 597 + "U" 0 "R" 200 + "R" 200 "A" 598 + "R" 200 "A" 599 + "R" 200 "A" 600 + "U" 0 "R" 201 + "R" 201 "A" 601 + "R" 201 "A" 602 + "R" 201 "A" 603 + "U" 0 "R" 202 + "R" 202 "A" 604 + "R" 202 "A" 605 + "R" 202 "A" 606 + "U" 0 "R" 203 + "R" 203 "A" 607 + "R" 203 "A" 608 + "R" 203 "A" 609 + "U" 0 "R" 204 + "R" 204 "A" 610 + "R" 204 "A" 611 + "R" 204 "A" 612 + "U" 0 "R" 205 + "R" 205 "A" 613 + "R" 205 "A" 614 + "R" 205 "A" 615 + "U" 0 "R" 206 + "R" 206 "A" 616 + "R" 206 "A" 617 + "R" 206 "A" 618 + "U" 0 "R" 207 + "R" 207 "A" 619 + "R" 207 "A" 620 + "R" 207 "A" 621 + "U" 0 "R" 208 + "R" 208 "A" 622 + "R" 208 "A" 623 + "R" 208 "A" 624 + "U" 0 "R" 209 + "R" 209 "A" 625 + "R" 209 "A" 626 + "R" 209 "A" 627 + "U" 0 "R" 210 + "R" 210 "A" 628 + "R" 210 "A" 629 + "R" 210 "A" 630 + "U" 0 "R" 211 + "R" 211 "A" 631 + "R" 211 "A" 632 + "R" 211 "A" 633 + "U" 0 "R" 212 + "R" 212 "A" 634 + "R" 212 "A" 635 + "R" 212 "A" 636 + "U" 0 "R" 213 + "R" 213 "A" 637 + "R" 213 "A" 638 + "R" 213 "A" 639 + "U" 0 "R" 214 + "R" 214 "A" 640 + "R" 214 "A" 641 + "R" 214 "A" 642 + "U" 0 "R" 215 + "R" 215 "A" 643 + "R" 215 "A" 644 + "R" 215 "A" 645 + "U" 0 "R" 216 + "R" 216 "A" 646 + "R" 216 "A" 647 + "R" 216 "A" 648 +!entry.TIP3PBOX.unit.name single str + "WATERBOX18" +!entry.TIP3PBOX.unit.positions table dbl x dbl y dbl z + 2.573219 -1.034071 -1.720697 + 2.492624 -1.948610 -1.991526 + 2.159661 -0.537364 -2.426726 + 0.705023 0.743831 0.160230 + -0.070767 0.263875 0.450087 + 1.356316 0.064396 -0.014154 + -5.278394 1.055812 1.037806 + -6.109906 0.800683 1.437457 + -4.670296 1.126889 1.773598 + 4.725766 5.149850 -1.059857 + 4.263919 4.378574 -0.731140 + 5.538321 5.176457 -0.554612 + -5.298268 5.089821 1.233608 + -4.995464 4.199595 1.054630 + -4.553909 5.646843 1.005833 + -6.869199 -3.983999 -5.177955 + -7.757529 -3.642402 -5.279967 + -6.585080 -4.183967 -6.069872 + -8.905898 -1.383434 0.706015 + -8.334287 -2.151214 0.706379 + -8.905744 -1.084558 -0.203324 + 0.952097 7.435651 -1.439458 + 0.333241 7.891401 -2.010014 + 1.807275 7.590797 -1.840488 + 0.145922 3.419550 0.167246 + 0.076750 2.478544 0.006159 + 0.907908 3.509691 0.739503 + -7.663411 -5.974998 2.492908 + 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0.425302 2.496878 + 6.863768 0.494611 2.021891 + 8.286953 1.010733 2.028461 + 5.213450 1.033780 -3.974216 + 4.594692 0.695735 -4.621586 + 5.195895 0.389756 -3.266297 + 4.656106 -2.787766 3.442365 + 4.243224 -1.962395 3.696364 + 3.923701 -3.373262 3.250001 + -3.210615 -0.001776 -1.695768 + -3.614915 -0.714051 -2.191178 + -3.124303 -0.346452 -0.806964 + -2.742445 3.684980 0.468153 + -3.039616 3.079527 -0.211069 + -1.792463 3.722711 0.357089 + -4.497753 -3.227455 2.084136 + -3.946294 -3.117921 1.309461 + -3.983402 -2.853695 2.799659 + 5.346116 7.258167 4.130463 + 4.869172 8.065386 3.937724 + 4.662295 6.606000 4.283084 + -3.650602 3.423149 7.118933 + -4.547749 3.647146 7.366273 + -3.625315 3.546643 6.170073 + 3.389920 0.272461 -6.966941 + 3.829248 -0.565296 -7.113159 + 4.102762 0.905401 -6.880527 + -4.823480 0.294481 5.694670 + -4.962703 1.166761 6.063410 + -5.705344 -0.048238 5.549464 + 1.499458 5.212068 -2.998817 + 1.939049 5.954501 -3.413278 + 1.438147 5.454725 -2.074921 + -3.025445 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4 103 "w" 103 + "WAT" 36 4 106 "w" 106 + "WAT" 37 4 109 "w" 109 + "WAT" 38 4 112 "w" 112 + "WAT" 39 4 115 "w" 115 + "WAT" 40 4 118 "w" 118 + "WAT" 41 4 121 "w" 121 + "WAT" 42 4 124 "w" 124 + "WAT" 43 4 127 "w" 127 + "WAT" 44 4 130 "w" 130 + "WAT" 45 4 133 "w" 133 + "WAT" 46 4 136 "w" 136 + "WAT" 47 4 139 "w" 139 + "WAT" 48 4 142 "w" 142 + "WAT" 49 4 145 "w" 145 + "WAT" 50 4 148 "w" 148 + "WAT" 51 4 151 "w" 151 + "WAT" 52 4 154 "w" 154 + "WAT" 53 4 157 "w" 157 + "WAT" 54 4 160 "w" 160 + "WAT" 55 4 163 "w" 163 + "WAT" 56 4 166 "w" 166 + "WAT" 57 4 169 "w" 169 + "WAT" 58 4 172 "w" 172 + "WAT" 59 4 175 "w" 175 + "WAT" 60 4 178 "w" 178 + "WAT" 61 4 181 "w" 181 + "WAT" 62 4 184 "w" 184 + "WAT" 63 4 187 "w" 187 + "WAT" 64 4 190 "w" 190 + "WAT" 65 4 193 "w" 193 + "WAT" 66 4 196 "w" 196 + "WAT" 67 4 199 "w" 199 + "WAT" 68 4 202 "w" 202 + "WAT" 69 4 205 "w" 205 + "WAT" 70 4 208 "w" 208 + "WAT" 71 4 211 "w" 211 + "WAT" 72 4 214 "w" 214 + "WAT" 73 4 217 "w" 217 + "WAT" 74 4 220 "w" 220 + "WAT" 75 4 223 "w" 223 + "WAT" 76 4 226 "w" 226 + "WAT" 77 4 229 "w" 229 + "WAT" 78 4 232 "w" 232 + "WAT" 79 4 235 "w" 235 + "WAT" 80 4 238 "w" 238 + "WAT" 81 4 241 "w" 241 + "WAT" 82 4 244 "w" 244 + "WAT" 83 4 247 "w" 247 + "WAT" 84 4 250 "w" 250 + "WAT" 85 4 253 "w" 253 + "WAT" 86 4 256 "w" 256 + "WAT" 87 4 259 "w" 259 + "WAT" 88 4 262 "w" 262 + "WAT" 89 4 265 "w" 265 + "WAT" 90 4 268 "w" 268 + "WAT" 91 4 271 "w" 271 + "WAT" 92 4 274 "w" 274 + "WAT" 93 4 277 "w" 277 + "WAT" 94 4 280 "w" 280 + "WAT" 95 4 283 "w" 283 + "WAT" 96 4 286 "w" 286 + "WAT" 97 4 289 "w" 289 + "WAT" 98 4 292 "w" 292 + "WAT" 99 4 295 "w" 295 + "WAT" 100 4 298 "w" 298 + "WAT" 101 4 301 "w" 301 + "WAT" 102 4 304 "w" 304 + "WAT" 103 4 307 "w" 307 + "WAT" 104 4 310 "w" 310 + "WAT" 105 4 313 "w" 313 + "WAT" 106 4 316 "w" 316 + "WAT" 107 4 319 "w" 319 + "WAT" 108 4 322 "w" 322 + "WAT" 109 4 325 "w" 325 + "WAT" 110 4 328 "w" 328 + "WAT" 111 4 331 "w" 331 + "WAT" 112 4 334 "w" 334 + "WAT" 113 4 337 "w" 337 + "WAT" 114 4 340 "w" 340 + "WAT" 115 4 343 "w" 343 + "WAT" 116 4 346 "w" 346 + "WAT" 117 4 349 "w" 349 + "WAT" 118 4 352 "w" 352 + "WAT" 119 4 355 "w" 355 + "WAT" 120 4 358 "w" 358 + "WAT" 121 4 361 "w" 361 + "WAT" 122 4 364 "w" 364 + "WAT" 123 4 367 "w" 367 + "WAT" 124 4 370 "w" 370 + "WAT" 125 4 373 "w" 373 + "WAT" 126 4 376 "w" 376 + "WAT" 127 4 379 "w" 379 + "WAT" 128 4 382 "w" 382 + "WAT" 129 4 385 "w" 385 + "WAT" 130 4 388 "w" 388 + "WAT" 131 4 391 "w" 391 + "WAT" 132 4 394 "w" 394 + "WAT" 133 4 397 "w" 397 + "WAT" 134 4 400 "w" 400 + "WAT" 135 4 403 "w" 403 + "WAT" 136 4 406 "w" 406 + "WAT" 137 4 409 "w" 409 + "WAT" 138 4 412 "w" 412 + "WAT" 139 4 415 "w" 415 + "WAT" 140 4 418 "w" 418 + "WAT" 141 4 421 "w" 421 + "WAT" 142 4 424 "w" 424 + "WAT" 143 4 427 "w" 427 + "WAT" 144 4 430 "w" 430 + "WAT" 145 4 433 "w" 433 + "WAT" 146 4 436 "w" 436 + "WAT" 147 4 439 "w" 439 + "WAT" 148 4 442 "w" 442 + "WAT" 149 4 445 "w" 445 + "WAT" 150 4 448 "w" 448 + "WAT" 151 4 451 "w" 451 + "WAT" 152 4 454 "w" 454 + "WAT" 153 4 457 "w" 457 + "WAT" 154 4 460 "w" 460 + "WAT" 155 4 463 "w" 463 + "WAT" 156 4 466 "w" 466 + "WAT" 157 4 469 "w" 469 + "WAT" 158 4 472 "w" 472 + "WAT" 159 4 475 "w" 475 + "WAT" 160 4 478 "w" 478 + "WAT" 161 4 481 "w" 481 + "WAT" 162 4 484 "w" 484 + "WAT" 163 4 487 "w" 487 + "WAT" 164 4 490 "w" 490 + "WAT" 165 4 493 "w" 493 + "WAT" 166 4 496 "w" 496 + "WAT" 167 4 499 "w" 499 + "WAT" 168 4 502 "w" 502 + "WAT" 169 4 505 "w" 505 + "WAT" 170 4 508 "w" 508 + "WAT" 171 4 511 "w" 511 + "WAT" 172 4 514 "w" 514 + "WAT" 173 4 517 "w" 517 + "WAT" 174 4 520 "w" 520 + "WAT" 175 4 523 "w" 523 + "WAT" 176 4 526 "w" 526 + "WAT" 177 4 529 "w" 529 + "WAT" 178 4 532 "w" 532 + "WAT" 179 4 535 "w" 535 + "WAT" 180 4 538 "w" 538 + "WAT" 181 4 541 "w" 541 + "WAT" 182 4 544 "w" 544 + "WAT" 183 4 547 "w" 547 + "WAT" 184 4 550 "w" 550 + "WAT" 185 4 553 "w" 553 + "WAT" 186 4 556 "w" 556 + "WAT" 187 4 559 "w" 559 + "WAT" 188 4 562 "w" 562 + "WAT" 189 4 565 "w" 565 + "WAT" 190 4 568 "w" 568 + "WAT" 191 4 571 "w" 571 + "WAT" 192 4 574 "w" 574 + "WAT" 193 4 577 "w" 577 + "WAT" 194 4 580 "w" 580 + "WAT" 195 4 583 "w" 583 + "WAT" 196 4 586 "w" 586 + "WAT" 197 4 589 "w" 589 + "WAT" 198 4 592 "w" 592 + "WAT" 199 4 595 "w" 595 + "WAT" 200 4 598 "w" 598 + "WAT" 201 4 601 "w" 601 + "WAT" 202 4 604 "w" 604 + "WAT" 203 4 607 "w" 607 + "WAT" 204 4 610 "w" 610 + "WAT" 205 4 613 "w" 613 + "WAT" 206 4 616 "w" 616 + "WAT" 207 4 619 "w" 619 + "WAT" 208 4 622 "w" 622 + "WAT" 209 4 625 "w" 625 + "WAT" 210 4 628 "w" 628 + "WAT" 211 4 631 "w" 631 + "WAT" 212 4 634 "w" 634 + "WAT" 213 4 637 "w" 637 + "WAT" 214 4 640 "w" 640 + "WAT" 215 4 643 "w" 643 + "WAT" 216 4 646 "w" 646 +!entry.TIP3PBOX.unit.residuesPdbSequenceNumber array int + 1 + 2 + 3 + 4 + 5 + 6 + 7 + 8 + 9 + 10 + 11 + 12 + 13 + 14 + 15 + 16 + 17 + 18 + 19 + 20 + 21 + 22 + 23 + 24 + 25 + 26 + 27 + 28 + 29 + 30 + 31 + 32 + 33 + 34 + 35 + 36 + 37 + 38 + 39 + 40 + 41 + 42 + 43 + 44 + 45 + 46 + 47 + 48 + 49 + 50 + 51 + 52 + 53 + 54 + 55 + 56 + 57 + 58 + 59 + 60 + 61 + 62 + 63 + 64 + 65 + 66 + 67 + 68 + 69 + 70 + 71 + 72 + 73 + 74 + 75 + 76 + 77 + 78 + 79 + 80 + 81 + 82 + 83 + 84 + 85 + 86 + 87 + 88 + 89 + 90 + 91 + 92 + 93 + 94 + 95 + 96 + 97 + 98 + 99 + 100 + 101 + 102 + 103 + 104 + 105 + 106 + 107 + 108 + 109 + 110 + 111 + 112 + 113 + 114 + 115 + 116 + 117 + 118 + 119 + 120 + 121 + 122 + 123 + 124 + 125 + 126 + 127 + 128 + 129 + 130 + 131 + 132 + 133 + 134 + 135 + 136 + 137 + 138 + 139 + 140 + 141 + 142 + 143 + 144 + 145 + 146 + 147 + 148 + 149 + 150 + 151 + 152 + 153 + 154 + 155 + 156 + 157 + 158 + 159 + 160 + 161 + 162 + 163 + 164 + 165 + 166 + 167 + 168 + 169 + 170 + 171 + 172 + 173 + 174 + 175 + 176 + 177 + 178 + 179 + 180 + 181 + 182 + 183 + 184 + 185 + 186 + 187 + 188 + 189 + 190 + 191 + 192 + 193 + 194 + 195 + 196 + 197 + 198 + 199 + 200 + 201 + 202 + 203 + 204 + 205 + 206 + 207 + 208 + 209 + 210 + 211 + 212 + 213 + 214 + 215 + 216 +!entry.TIP3PBOX.unit.solventcap array dbl + -1.000000 + 0.0 + 0.0 + 0.0 + 0.0 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0.957200 0.0 0.0 + -0.239988 0.926627 0.0 +!entry.WAT.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x + 0 0 0 0 0 0 +!entry.WAT.unit.residues table str name int seq int childseq int startatomx str restype int imagingx + "WAT" 1 4 1 "w" 1 +!entry.WAT.unit.residuesPdbSequenceNumber array int + 0 +!entry.WAT.unit.solventcap array dbl + -1.000000 + 0.0 + 0.0 + 0.0 + 0.0 +!entry.WAT.unit.velocities table dbl x dbl y dbl z + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 diff --git a/data/solvents/config.yml b/data/solvents/config.yml new file mode 100644 index 0000000..e9a4a7a --- /dev/null +++ b/data/solvents/config.yml @@ -0,0 +1,151 @@ +solvents: + + - name: ANT + description: Acetonitrile 20% mixture + off_file: data/solvents/ANTWAT20.off + box_unit: ANTWAT20 + water_model: TIP3P + probes: + - name: WAT + mask: WAT@O + types: [Wat] + - name: N + mask: ANT@N1 + types: [Acc] + - name: C + mask: ANT@C3 + types: [Hyd] + frcmods: [] + + - name: ETA + description: Ethanol 20% mixture + off_file: data/solvents/ETAWAT20.off + box_unit: ETAWAT20 + water_model: TIP3P + probes: + - name: WAT + mask: WAT@O + types: [Wat] + - name: CT + mask: ETA@C1 + types: [Hyd] + - name: OH + mask: ETA@O1 + types: [Don, Acc] + frcmods: [] + + - name: ION + description: Ammonium Acetate mixture (Charged mixture) + off_file: data/solvents/IONWAT20.off + box_unit: CN3COOWAT + water_model: TIP3P + probes: + - name: WAT + mask: WAT@O + types: [Wat] + - name: NEG + mask: COO@O1,O2 + types: [Neg] + - name: POS + mask: CN3@N1 + types: [Pos] + frcmods: [] + + - name: ISO + description: Isopropanol 20% mixture + off_file: data/solvents/ISOWAT20.off + box_unit: ISOWAT20 + water_model: TIP3P + probes: + - name: WAT + mask: WAT@O + types: [Wat] + - name: OH + mask: ISO@O1 + types: [Don, Acc] + - name: CT + mask: ISO@C1,C3 + types: [Hyd] + frcmods: [] + + - name: ISO5 + description: Isopropanol 5% mixture + off_file: data/solvents/ISOWAT5_ok.off + box_unit: ISOWAT5 + water_model: TIP3P + probes: + - name: WAT + mask: WAT@O + types: [Wat] + - name: OH + mask: ISO@O1 + types: [Don, Acc] + - name: CT + mask: ISO@C1,C3 + types: [Hyd] + frcmods: [] + + - name: MAM + description: Acetamide 20% mixture + off_file: data/solvents/MAMWAT20.off + box_unit: MAMWAT20 + water_model: TIP3P + probes: + - name: WAT + mask: WAT@O + types: [Wat] + - name: N + mask: MAM@N1 + types: [Don] + - name: O + mask: MAM@O1 + types: [Acc] + - name: CT + mask: MAM@C2 + types: [Hyd] + frcmods: [] + + - name: MOH + description: Methanol 20% mixture + off_file: data/solvents/MOHWAT20.off + box_unit: MOHWAT20 + water_model: TIP3P + probes: + - name: WAT + mask: WAT@O + types: [Wat] + - name: OH + mask: MOH@O1 + types: [Don, Acc] + - name: CT + mask: MOH@C1 + types: [Hyd] + frcmods: [] + + - name: PYR1 + description: Pyridine mixture 1% + off_file: data/solvents/PYRWAT1.off + box_unit: PYRWAT1 + water_model: TIP3P + probes: + - name: WAT + mask: WAT@O + types: [Wat] + - name: C + mask: PYR@C1,C2,C3,C4,C5 + types: [Arom] + - name: N + mask: PYR@N1 + types: [Acc] + frcmods: [] + + - name: WAT + description: Water box + off_file: data/solvents/WATBOX.off + box_unit: TIP3PBOX + water_model: TIP3P + probes: + - name: WAT + mask: WAT@O + types: [Wat] + frcmods: [] \ No newline at end of file diff --git a/mdmix/amber/__init__.py b/mdmix/amber/__init__.py new file mode 100644 index 0000000..e69de29 diff --git a/mdmix/amber/offparser.py b/mdmix/amber/offparser.py new file mode 100644 index 0000000..aaab971 --- /dev/null +++ b/mdmix/amber/offparser.py @@ -0,0 +1,163 @@ +import tempfile +from collections import defaultdict +from contextlib import contextmanager +from enum import StrEnum +from functools import cached_property +from pathlib import Path +from typing import IO, Generator + +from mdmix.core.models import Atom, Residue + + +class OFFSectionType(StrEnum): + ATOMS = "atoms" + ATOMSPERTINFO = "atomspertinfo" + BOUNDBOX = "boundbox" + CHILDSEQUENCE = "childsequence" + CONNECT = "connect" + CONNECTIVITY = "connectivity" + HIERARCHY = "hierarchy" + NAME = "name" + POSITIONS = "positions" + RESIDUECONNECT = "residueconnect" + RESIDUES = "residues" + RESIDUESPDBSEQUENCENUMBER = "residuesPdbSequenceNumber" + SOLVENTCAP = "solventcap" + VELOCITIES = "velocities" + + +class OFFFile: + def __init__(self, file: Path | str | IO[str]): + self.data: str + if isinstance(file, (str, Path)): + with open(file, "r") as f: + self.data = f.read() + else: + self.data = file.read() + + @cached_property + def sections(self) -> dict[tuple[str, OFFSectionType], list[str]]: + lines = iter(self.data.splitlines()) + matching_section: tuple[str, OFFSectionType] | None = None + skip_lines = False + all_sections: dict[tuple[str, OFFSectionType], list[str]] = defaultdict(list) + expected_sections = [] + while (line := next(lines, None)) is not None: + line = line.strip() + if line == "": + continue + if not line.startswith("!"): + if skip_lines: + continue + if matching_section is not None: + all_sections[matching_section].append(line) + else: + expected_sections.append(line.replace('"', "")) + continue + if line.startswith("!"): + if line.startswith("!!index"): + skip_lines = False + matching_section = None + else: + path = line.split(" ")[0].split(".") + if len(path) < 4: + raise ValueError + entry, unit_name, unit_type, section_type, *_ = path + if entry != "!entry": + raise ValueError + if unit_name not in expected_sections: + raise ValueError + if unit_type != "unit": + skip_lines = True + matching_section = None + continue + if section_type not in OFFSectionType: + raise ValueError + skip_lines = False + matching_section = (unit_name, OFFSectionType(section_type)) + + return all_sections + + @cached_property + def units(self) -> dict[str, dict[OFFSectionType, list[str]]]: + all_units: dict[str, dict[OFFSectionType, list[str]]] = defaultdict(dict) + for (unit_name, unit_type), data in self.sections.items(): + all_units[unit_name][unit_type] = data + return all_units + + def get_coords(self, unit_name: str) -> list[tuple[float, float, float]]: + lines = self.sections[(unit_name, OFFSectionType.POSITIONS)] + splits = (line.split(None, 3) for line in lines) + coords = [(float(x), float(y), float(z)) for x, y, z in splits] + return coords + + def get_connectivity(self, unit_name: str) -> list[tuple[int, int]]: + lines = self.sections.get((unit_name, OFFSectionType.CONNECTIVITY)) + if lines is None: + return [] + splits = (line.split() for line in lines) + connectivity = [(int(atom1), int(atom2)) for atom1, atom2, *_ in splits] + reversed_pairs = [(atom2, atom1) for atom1, atom2 in connectivity] + connectivity.extend(reversed_pairs) + return connectivity + + def get_atoms(self, unit_name: str, skip_hydrogens: bool = False) -> list[Atom]: + lines = self.sections[(unit_name, OFFSectionType.ATOMS)] + splits = (line.split() for line in lines) + return [ + Atom( + name=name.replace('"', ""), + id=int(id), + type=type.replace('"', ""), + element=int(element), + charge=float(charge), + ) + for name, type, _, _, _, id, element, charge in splits + if not skip_hydrogens or int(element) != 1 + ] + + def get_residue(self, res_name: str, skip_hydrogens: bool = False) -> Residue: + return Residue( + name=res_name, + atoms=self.get_atoms(res_name, skip_hydrogens=skip_hydrogens), + connectivity=self.get_connectivity(res_name), + coordinates=self.get_coords(res_name), + ) + + def get_residues(self, unit_name: str, unique: bool = True) -> list[str]: + lines = self.sections[(unit_name, OFFSectionType.RESIDUES)] + splits = (line.split() for line in lines) + residues = (residue.replace('"', "") for residue, *_ in splits) + return list(set(residues)) if unique else list(residues) + + def get_residue_count(self, unit_name: str, res_name: str) -> int: + return self.get_residues(unit_name, unique=False).count(res_name) + + def get_atom_count(self, unit_name: str, res_name: str, atom_name: str) -> int: + # First the number of residues + residues = self.get_residue_count(unit_name, res_name) + atoms = self.get_atoms(res_name, skip_hydrogens=False) + atom_names = [atom.name for atom in atoms if atom.name == atom_name] + return len(atom_names) * residues + + def get_box_dimensions(self, unit_name: str) -> tuple[float, float, float]: + lines = self.sections[(unit_name, OFFSectionType.BOUNDBOX)] + _, _, x, y, z = lines + return float(x), float(y), float(z) + + def get_box_size(self, unit_name: str) -> float: + x, y, z = self.get_box_dimensions(unit_name) + return x * y * z + + def write(self, file: Path | str | IO[str]) -> None: + if isinstance(file, (Path, str)): + with open(file, "w") as f: + f.write(self.data) + else: + file.write(self.data) + + @contextmanager + def tempfile(self) -> Generator[str, None, None]: + with tempfile.NamedTemporaryFile("w") as f: + self.write(f.file) + yield f.name diff --git a/mdmix/core/config.py b/mdmix/core/config.py new file mode 100644 index 0000000..8b189ba --- /dev/null +++ b/mdmix/core/config.py @@ -0,0 +1,55 @@ +from pathlib import Path +from typing import Any, Collection + +import yaml +from pydantic_settings import BaseSettings, PydanticBaseSettingsSource, YamlConfigSettingsSource + + +class AppConfig(BaseSettings): + version: str = "1.0.0" + debug: bool = False + # List of plugin modules to load + plugins: list[str] = [ + "mdmix.plugins.solvent" + ] + logging_level: str = "WARNING" + + @classmethod + def settings_customise_sources( + cls, + settings_cls: type[BaseSettings], + init_settings: PydanticBaseSettingsSource, + env_settings: PydanticBaseSettingsSource, + dotenv_settings: PydanticBaseSettingsSource, + file_secret_settings: PydanticBaseSettingsSource, + ) -> tuple[PydanticBaseSettingsSource, ...]: + return (YamlConfigSettingsSource(settings_cls),) + + class Config: + env_prefix = "MDMIX_" # Optional: can load from environment variables with this prefix + case_sensitive = False + use_enum_values = True + + +def dict_merge(destination: dict[str, Any], source: dict[str, Any]) -> dict[str, Any]: + for key, value in source.items(): + if isinstance(value, dict): + destination[key] = dict_merge(destination.get(key, {}), value) + elif isinstance(value, (list, tuple)): + destination[key] += value + elif isinstance(value, set): + destination[key] |= value + elif isinstance(value, Collection): + raise TypeError(f"unhandled collection type: {value.__class__.__name__}") + else: + destination[key] = value + return destination + + +def get_config_dict(overrides: list[Path]) -> dict[str, Any]: + result: dict[str, Any] = {} + for filename in overrides: + with open(filename, "r") as f: + incoming_data = yaml.load(f, yaml.FullLoader) or {} + dict_merge(result, incoming_data) + return result diff --git a/mdmix/core/main.py b/mdmix/core/main.py index acaba69..a6a36a3 100644 --- a/mdmix/core/main.py +++ b/mdmix/core/main.py @@ -1,2 +1,29 @@ +import typer + +from .config import AppConfig +from .plugin import load_plugin + + +class MDMixApp: + def display_header(self) -> None: + print("mdmix 0.3.0 - to be implemented") + + def __init__(self, config: AppConfig = AppConfig()): + self.config = config + self.typer_app = typer.Typer(name="mdmix") + for module in self.config.plugins: + plugin = load_plugin(module) + plugin.register(self.typer_app) + + def run(self) -> None: + self.display_header() + self.typer_app() + + def main() -> None: - print("mdmix 0.3.0 - to be implemented") + config = AppConfig() + MDMixApp(config).run() + + +if __name__ == "__main__": + main() diff --git a/mdmix/core/models.py b/mdmix/core/models.py new file mode 100644 index 0000000..0f7addc --- /dev/null +++ b/mdmix/core/models.py @@ -0,0 +1,88 @@ +from functools import cached_property +from typing import Any + +import numpy +from numpy.typing import NDArray +from pydantic import BaseModel + + +class Atom(BaseModel): + id: int + name: str + type: str + element: int + charge: float + + def __str__(self) -> str: + parts = [f"{key}: {value}" for key, value in self.model_dump(exclude={"charge"}).items()] + parts.append(f"charge: {self.charge:.4f}") + return "\n".join(parts) + + def __repr__(self) -> str: + return self.name + + # originally the __eq__ operator + def eq(self, other: Any) -> bool: + return other.name == self.name if isinstance(other, Atom) else other == self.name + + +class Residue(BaseModel): + name: str + atoms: list[Atom] + connectivity: list[tuple[int, int]] + coordinates: list[tuple[float, float, float]] + + @cached_property + def xyz(self) -> NDArray[numpy.float64]: + return numpy.array(self.coordinates, dtype=numpy.float64) + + @cached_property + def charge(self) -> float: + return round(sum(atom.charge for atom in self.atoms), 4) + + @cached_property + def atoms_by_id(self) -> dict[int, Atom]: + return {atom.id: atom for atom in self.atoms} + + @cached_property + def atoms_by_name(self) -> dict[str, Atom]: + return {atom.name: atom for atom in self.atoms} + + @cached_property + def center(self) -> NDArray[numpy.float64]: + return self.xyz.mean(axis=0) # type: ignore + + def __str__(self) -> str: + parts = [f"RESIDUE NAME: {self.name}", "ATOMS:"] + parts += [f"\t{atom}" for atom in self.atoms] + return "\n".join(parts) + + def __repr__(self) -> str: + return self.name + + # originally the __eq__ operator + def eq(self, other: Any) -> bool: + return other.name == self.name if isinstance(other, Residue) else other == self.name + + +class Probe(BaseModel): + name: str + residue: Residue + atoms: list[Atom] + types: list[str] + probability: float + + @cached_property + def mask(self) -> NDArray[numpy.bool]: + atom_names = [atom.name for atom in self.atoms] + return numpy.array([atom.name in atom_names for atom in self.residue.atoms]) + + def istype(self, type: str) -> bool: + return type in self.types + + def __repr__(self) -> str: + return self.name + + # originally the __eq__ operator + def eq(self, other: Any) -> bool: + return other.name == self.name if isinstance(other, Probe) else other == self.name diff --git a/mdmix/core/plugin.py b/mdmix/core/plugin.py new file mode 100644 index 0000000..15c8d6f --- /dev/null +++ b/mdmix/core/plugin.py @@ -0,0 +1,16 @@ +import importlib +from typing import Protocol, runtime_checkable + +import typer + + +@runtime_checkable +class Plugin(Protocol): + def register(self, core_app: typer.Typer) -> None: ... + + +def load_plugin(module: str) -> Plugin: + plugin = importlib.import_module(module) + if not isinstance(plugin, Plugin): + raise TypeError(f"The module {module} does not implement the proper Plugin interface") + return plugin diff --git a/mdmix/plugins/__init__.py b/mdmix/plugins/__init__.py new file mode 100644 index 0000000..e69de29 diff --git a/mdmix/plugins/solvent/__init__.py b/mdmix/plugins/solvent/__init__.py new file mode 100644 index 0000000..f615b62 --- /dev/null +++ b/mdmix/plugins/solvent/__init__.py @@ -0,0 +1,28 @@ +import typer + +from .cli import app as solvent_app +from .exceptions import SolventException, SolventExists, SolventNotFound +from .models import CreateSolventRequest, Solvent, SolventDefinition +from .repositories import DEFAULT_REPOSITORY as SOLVENT_DEFAULT_REPOSITORY +from .repositories import SolventInMemoryRepository, SolventRepository, get_repository +from .service import SolventService + + +def register(core_app: typer.Typer) -> None: + core_app.add_typer(solvent_app, name="solvent") + + +__all__ = [ + "register", + "SolventException", + "SolventExists", + "SolventNotFound", + "CreateSolventRequest", + "Solvent", + "SolventDefinition", + "SOLVENT_DEFAULT_REPOSITORY", + "SolventInMemoryRepository", + "SolventRepository", + "get_repository", + "SolventService", +] diff --git a/mdmix/plugins/solvent/cli.py b/mdmix/plugins/solvent/cli.py new file mode 100644 index 0000000..9d77503 --- /dev/null +++ b/mdmix/plugins/solvent/cli.py @@ -0,0 +1,48 @@ +import logging +from pathlib import Path + +import typer +import yaml + +from .models import CreateSolventRequest, DeleteSolventRequest +from .service import get_service + +logger = logging.getLogger("Solvent") + +app = typer.Typer(name="solvent") + + +@app.command("list") +def list_solvents() -> None: + service = get_service() + solvents = service.list() + print("Available solvents:") + for solvent in solvents: + print(solvent.toLine()) + + +@app.command("info") +def info_solvent(name: str) -> None: + service = get_service() + info = service.info(name) + print(info) + + +@app.command("create") +def create_solvent(config_file: Path, ignore_errors: bool = False, update_existing: bool = False) -> None: + service = get_service() + with open(config_file, "r") as f: + data = yaml.load(f, yaml.FullLoader) + request = CreateSolventRequest(**data, ignore_errors=ignore_errors, update_existing=update_existing) + response = service.create(request) + print(f"Created {len(response.ids)} solvents:") + print("\n\t -".join(response.ids)) + + +@app.command("delete") +def delete_solvent(names: list[str], ignore_errors: bool = False, ignore_missing: bool = True) -> None: + request = DeleteSolventRequest(ids=names, ignore_errors=ignore_errors, ignore_missing=ignore_missing) + service = get_service() + response = service.delete(request) + print(f"Deleted {len(response.ids)} solvents:") + print("\n\t -".join(response.ids)) diff --git a/mdmix/plugins/solvent/exceptions.py b/mdmix/plugins/solvent/exceptions.py new file mode 100644 index 0000000..7d404f3 --- /dev/null +++ b/mdmix/plugins/solvent/exceptions.py @@ -0,0 +1,10 @@ +class SolventException(Exception): + pass + + +class SolventNotFound(SolventException): + pass + + +class SolventExists(SolventException): + pass diff --git a/mdmix/plugins/solvent/models.py b/mdmix/plugins/solvent/models.py new file mode 100644 index 0000000..88c4db5 --- /dev/null +++ b/mdmix/plugins/solvent/models.py @@ -0,0 +1,130 @@ +from collections import defaultdict +from functools import cached_property +from io import StringIO +from pathlib import Path +from typing import Self + +import yaml +from pydantic import BaseModel, model_validator + +from mdmix.amber.offparser import OFFFile +from mdmix.core.models import Residue + +DEFAULT_WATER_MODEL = "TIP3P" + + +class Probe(BaseModel): + name: str + mask: str + types: list[str] + + @cached_property + def res_atom_mapping(self) -> dict[str, list[str]]: + "Split string of format RESNAME@ATOMNAME,ATOMNAME;RESNAME@ATOMNAMES and return a dictionary {RES:[ATOMNAME, ATOMNAME..], RES:[ATOMNAMES]}" + raw = self.mask[1:] if self.mask.startswith(":") else self.mask + out: dict[str, list[str]] = defaultdict(list) + for entry in raw.split(";"): + parts = entry.split("@") + out[parts[0]] += [atom.strip() for atom in parts[1].split(",")] if len(parts) == 2 else ["all"] + return out + + +class SolventDefinition(BaseModel): + name: str + off_file: Path + description: str + box_unit: str + water_model: str + probes: list[Probe] + frcmods: list[str] + + +class CreateSolventRequest(BaseModel): + solvents: list[SolventDefinition] + ignore_errors: bool = False + update_existing: bool = False + + +class DeleteSolventRequest(BaseModel): + ids: list[str] + ignore_errors: bool = False + ignore_missing: bool = True + + +class CreateSolventResponse(BaseModel): + ids: list[str] + + +class DeleteSolventResponse(BaseModel): + ids: list[str] + + +class Solvent(BaseModel): + name: str + data: str + probes: dict[str, Probe] + box_unit: str + # TODO: check how (or if) this is being used in the original mdmix implementation + frcmods: dict[str, str] = {} + water_model: str = DEFAULT_WATER_MODEL + description: str = "" + + def __str__(self) -> str: + return f"{self.name}" + + def toLine(self) -> str: + return f"{self.name}({self.water_model}): {self.description}" + + def toRecord(self) -> str: + data = {self.name: self.model_dump(exclude={"name", "data"})} + return yaml.dump(data) + + @cached_property + def off_file(self) -> OFFFile: + return OFFFile(StringIO(self.data)) + + @cached_property + def residues(self) -> dict[str, Residue]: + return {res_name: self.off_file.get_residue(res_name) for res_name in self.off_file.get_residues(self.box_unit)} + + # TODO + # @cached_property + # def com_probes(self) -> dict[str, ???]: + # pass + + @cached_property + def types(self) -> set[str]: + return {probe_type for probe in self.probes.values() for probe_type in probe.types} + + @cached_property + def volume(self) -> float: + return self.off_file.get_box_size(self.box_unit) + + @model_validator(mode="after") + def validate_solvent(self) -> Self: + assert self.box_unit in self.off_file.units, f"Box unit {self.box_unit} not present in the off file" + missing_residues = set(self.residues) - set(self.off_file.units) + assert len(missing_residues) == 0, f"Residue definitions not present in the off file for {missing_residues}" + assert self.volume > 0 + return self + + +def SolventFactory(definition: SolventDefinition) -> Solvent: + with open(definition.off_file, "r") as f: + data = f.read() + + frcmods: dict[str, str] = {} + for filename in definition.frcmods: + with open(filename, "r") as f: + frcmods[filename] = f.read() + + return Solvent( + name=definition.name, + data=data, + probes={probe.name: probe for probe in definition.probes}, + box_unit=definition.box_unit, + frcmods=frcmods, + water_model=definition.water_model, + description=definition.description, + ) + diff --git a/mdmix/plugins/solvent/repositories.py b/mdmix/plugins/solvent/repositories.py new file mode 100644 index 0000000..f3f8dd4 --- /dev/null +++ b/mdmix/plugins/solvent/repositories.py @@ -0,0 +1,91 @@ +from typing import Iterable, Protocol + +import yaml + +from .exceptions import SolventException, SolventExists, SolventNotFound +from .models import CreateSolventRequest, Solvent, SolventDefinition, SolventFactory + + +class SolventRepository(Protocol): + def get_all(self) -> Iterable[Solvent]: ... + + def get_by_id(self, id: str) -> Solvent: ... + + def create(self, request: SolventDefinition, update_existing: bool = False) -> str: ... + + def delete(self, id: str, ignore_missing: bool = True) -> str | None: ... + + def bulk_create( + self, + requests: list[SolventDefinition], + ignore_errors: bool = False, + update_existing: bool = False, + ) -> list[str]: ... + + def bulk_delete(self, ids: list[str], ignore_errors: bool = False, ignore_missing: bool = True) -> list[str]: ... + + +class SolventInMemoryRepository: + def __init__(self, initial_solvents: Iterable[Solvent] = []) -> None: + self.data = {solvent.name: solvent for solvent in initial_solvents} + + def get_all(self) -> Iterable[Solvent]: + return self.data.values() + + def get_by_id(self, id: str) -> Solvent: + solvent = self.data.get(id) + if solvent is None: + raise SolventNotFound(id) + return solvent + + def create(self, request: SolventDefinition, update_existing: bool = False) -> str: + if not update_existing and request.name in self.data: + raise SolventExists(request.name) + self.data[request.name] = SolventFactory(request) + return request.name + + def delete(self, id: str, ignore_missing: bool = True) -> str | None: + try: + self.data.pop(id) + return id + except KeyError as e: + if not ignore_missing: + raise SolventNotFound from e + return None + + def bulk_create( + self, + requests: list[SolventDefinition], + ignore_errors: bool = False, + update_existing: bool = False, + ) -> list[str]: + results = [] + for request in requests: + try: + results.append(self.create(request, update_existing=update_existing)) + except Exception as e: + if not ignore_errors: + raise SolventException from e + return results + + def bulk_delete(self, ids: list[str], ignore_errors: bool = False, ignore_missing: bool = True) -> list[str]: + results = [] + for id in ids: + try: + results.append(self.delete(id, ignore_missing=ignore_missing)) + except Exception as e: + if not ignore_errors: + raise SolventException from e + return [r for r in results if r is not None] + + +def get_repository() -> SolventRepository: + repository = SolventInMemoryRepository() + with open("data/solvents/config.yml", "r") as f: + data = yaml.full_load(f) + request = CreateSolventRequest(**data) + repository.bulk_create(request.solvents) + return repository + + +DEFAULT_REPOSITORY = get_repository() diff --git a/mdmix/plugins/solvent/service.py b/mdmix/plugins/solvent/service.py new file mode 100644 index 0000000..9dfa64e --- /dev/null +++ b/mdmix/plugins/solvent/service.py @@ -0,0 +1,39 @@ +import logging +from typing import Iterable + +from .models import CreateSolventRequest, CreateSolventResponse, DeleteSolventRequest, DeleteSolventResponse, Solvent +from .repositories import DEFAULT_REPOSITORY, SolventRepository + +logger = logging.getLogger("Solvent") + + +class SolventService: + def __init__(self, repository: SolventRepository = DEFAULT_REPOSITORY): + self.repository = repository + + def list(self) -> Iterable[Solvent]: + return self.repository.get_all() + + def info(self, name: str) -> str: + solvent = self.repository.get_by_id(name) + return solvent.toRecord() + + def create(self, request: CreateSolventRequest) -> CreateSolventResponse: + results = self.repository.bulk_create( + request.solvents, + ignore_errors=request.ignore_errors, + update_existing=request.update_existing, + ) + return CreateSolventResponse(ids=results) + + def delete(self, request: DeleteSolventRequest) -> DeleteSolventResponse: + results = self.repository.bulk_delete( + request.ids, + ignore_errors=request.ignore_errors, + ignore_missing=request.ignore_missing, + ) + return DeleteSolventResponse(ids=results) + + +def get_service() -> SolventService: + return SolventService() diff --git a/mdmix/plugins/solvent/settings.py b/mdmix/plugins/solvent/settings.py new file mode 100644 index 0000000..8600f0e --- /dev/null +++ b/mdmix/plugins/solvent/settings.py @@ -0,0 +1,8 @@ +from pydantic_settings import BaseSettings + + +class SolventSettings(BaseSettings): + pass + + +DEFAULT_SETTINGS = SolventSettings() diff --git a/pyproject.toml b/pyproject.toml index a3dddc2..f115ccf 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -66,4 +66,4 @@ no_implicit_reexport = false strict_equality = true -exclude = ['^doc.*', '^setup\.py\.bak$', '^pyMDMix.*', '^src.*', 'createSolvents\.py$'] \ No newline at end of file +exclude = ['^doc.*', '^setup\.py\.bak$', '^pyMDMix.*', '^src.*', 'createSolvents\.py$'] diff --git a/requirements-dev.in b/requirements-dev.in index b9a1861..d55976a 100644 --- a/requirements-dev.in +++ b/requirements-dev.in @@ -2,4 +2,6 @@ ruff mypy pip-tools -pytest \ No newline at end of file +pre-commit +pytest +types-pyyaml \ No newline at end of file diff --git a/requirements-dev.txt b/requirements-dev.txt index 8763057..613e4d2 100644 --- a/requirements-dev.txt +++ b/requirements-dev.txt @@ -6,16 +6,26 @@ # build==1.2.2.post1 # via pip-tools -click==8.2.0 +cfgv==3.4.0 + # via pre-commit +click==8.1.8 # via # -c /workspaces/pymdmix/requirements.txt # pip-tools +distlib==0.3.9 + # via virtualenv +filelock==3.18.0 + # via virtualenv +identify==2.6.12 + # via pre-commit iniconfig==2.1.0 # via pytest mypy==1.15.0 # via -r requirements-dev.in mypy-extensions==1.1.0 # via mypy +nodeenv==1.9.1 + # via pre-commit packaging==25.0 # via # -c /workspaces/pymdmix/requirements.txt @@ -23,20 +33,34 @@ packaging==25.0 # pytest pip-tools==7.4.1 # via -r requirements-dev.in +platformdirs==4.3.8 + # via + # -c /workspaces/pymdmix/requirements.txt + # virtualenv pluggy==1.5.0 # via pytest +pre-commit==4.2.0 + # via -r requirements-dev.in pyproject-hooks==1.2.0 # via # build # pip-tools pytest==8.3.5 # via -r requirements-dev.in +pyyaml==6.0.2 + # via + # -c /workspaces/pymdmix/requirements.txt + # pre-commit ruff==0.11.9 # via -r requirements-dev.in +types-pyyaml==6.0.12.20250516 + # via -r requirements-dev.in typing-extensions==4.13.2 # via # -c /workspaces/pymdmix/requirements.txt # mypy +virtualenv==20.31.2 + # via pre-commit wheel==0.45.1 # via pip-tools diff --git a/requirements.in b/requirements.in index 37e8e4e..00e260e 100644 --- a/requirements.in +++ b/requirements.in @@ -1,9 +1,11 @@ -numpy -scipy +click<8.2.0 +griddataformats Matplotlib netCDF4 -griddataformats +numpy platformdirs pydantic-settings -typer[all] -semver \ No newline at end of file +pyyaml +scipy +semver +typer[all] \ No newline at end of file diff --git a/requirements.txt b/requirements.txt index 16c416a..7dce2e6 100644 --- a/requirements.txt +++ b/requirements.txt @@ -10,8 +10,10 @@ certifi==2025.4.26 # via netcdf4 cftime==1.6.4.post1 # via netcdf4 -click==8.2.0 - # via typer +click==8.1.8 + # via + # -r requirements.in + # typer contourpy==1.3.2 # via matplotlib cycler==0.12.1 @@ -62,6 +64,8 @@ python-dateutil==2.9.0.post0 # via matplotlib python-dotenv==1.1.0 # via pydantic-settings +pyyaml==6.0.2 + # via -r requirements.in rich==14.0.0 # via typer scipy==1.15.3 diff --git a/tests/amber/__init__.py b/tests/amber/__init__.py new file mode 100644 index 0000000..e69de29 diff --git a/tests/amber/conftest.py b/tests/amber/conftest.py new file mode 100644 index 0000000..6b45d44 --- /dev/null +++ b/tests/amber/conftest.py @@ -0,0 +1,33 @@ +import os +from pathlib import Path + +import pytest +from pytest import FixtureRequest + +from mdmix.core.models import Residue +from tests.utils import load_json + + +@pytest.fixture +def amber_test_path(request: FixtureRequest) -> Path: + return Path(os.path.dirname(request.module.__file__)) + + +@pytest.fixture +def amber_fixtures_path(amber_test_path: Path) -> Path: + return amber_test_path / "fixtures" + + +@pytest.fixture +def off_file_path(amber_fixtures_path: Path) -> Path: + return amber_fixtures_path / "ANTWAT20.off" + + +def get_residue_from_fixture(filename: Path) -> Residue: + current_dir = Path(__file__).parent / "fixtures" + data = load_json(current_dir / filename) + return Residue(**data) + + +ANT_RESIDUE = get_residue_from_fixture(Path("ant_residue.json")) +ANT_RESIDUE_NOH = get_residue_from_fixture(Path("ant_residue_noh.json")) diff --git a/tests/amber/fixtures/ANTWAT20.off b/tests/amber/fixtures/ANTWAT20.off new file mode 100644 index 0000000..9d56a86 --- /dev/null +++ b/tests/amber/fixtures/ANTWAT20.off @@ -0,0 +1,5424 @@ +!!index array str + "ANT" + "ANTWAT20" + "ANTparms" + "WAT" +!entry.ANT.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg + "N1" "YN" 0 1 131072 1 -1 -0.489715 + "C2" "YC" 0 1 131072 2 -1 0.382230 + "C3" "CT" 0 1 131072 3 6 -0.236648 + "H4" "HC" 0 1 131072 4 1 0.114711 + "H5" "HC" 0 1 131072 5 1 0.114711 + "H6" "HC" 0 1 131072 6 1 0.114711 +!entry.ANT.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg + "N1" "YN" 0 -1 0.0 + "C2" "YC" 0 -1 0.0 + "C3" "CT" 0 -1 0.0 + "H4" "HC" 0 -1 0.0 + "H5" "HC" 0 -1 0.0 + "H6" "HC" 0 -1 0.0 +!entry.ANT.unit.boundbox array dbl + -1.000000 + 0.0 + 0.0 + 0.0 + 0.0 +!entry.ANT.unit.childsequence single int + 2 +!entry.ANT.unit.connect array int + 1 + 3 +!entry.ANT.unit.connectivity table int atom1x int atom2x int flags + 1 2 1 + 2 3 1 + 3 4 1 + 3 5 1 + 3 6 1 +!entry.ANT.unit.hierarchy table str abovetype int abovex str belowtype int belowx + "U" 0 "R" 1 + "R" 1 "A" 1 + "R" 1 "A" 2 + "R" 1 "A" 3 + "R" 1 "A" 4 + "R" 1 "A" 5 + "R" 1 "A" 6 +!entry.ANT.unit.name single str + "Acetonitrile" +!entry.ANT.unit.positions table dbl x dbl y dbl z + 0.314000 1.215000 -0.429000 + 1.223000 0.576000 -0.198000 + 2.399000 -0.250000 0.102000 + 2.688000 -0.801000 -0.783000 + 3.217000 0.385000 0.414000 + 2.159000 -0.945000 0.896000 +!entry.ANT.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x + 1 3 0 0 0 0 +!entry.ANT.unit.residues table str name int seq int childseq int startatomx str restype int imagingx + "ANT" 1 7 1 "?" 0 +!entry.ANT.unit.residuesPdbSequenceNumber array int + 0 +!entry.ANT.unit.solventcap array dbl + -1.000000 + 0.0 + 0.0 + 0.0 + 0.0 +!entry.ANT.unit.velocities table dbl x dbl y dbl z + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 +!entry.ANTWAT20.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg + "N1" "YN" 0 1 131072 1 -1 -0.489715 + "C2" "YC" 0 1 131072 2 -1 0.382230 + "C3" "CT" 0 1 131072 3 6 -0.236648 + "H4" "HC" 0 1 131072 4 1 0.114711 + "H5" "HC" 0 1 131072 5 1 0.114711 + "H6" "HC" 0 1 131072 6 1 0.114711 + "N1" "YN" 0 2 131072 1 -1 -0.489715 + "C2" "YC" 0 2 131072 2 -1 0.382230 + "C3" "CT" 0 2 131072 3 6 -0.236648 + "H4" "HC" 0 2 131072 4 1 0.114711 + "H5" "HC" 0 2 131072 5 1 0.114711 + "H6" "HC" 0 2 131072 6 1 0.114711 + "N1" "YN" 0 3 131072 1 -1 -0.489715 + "C2" "YC" 0 3 131072 2 -1 0.382230 + "C3" "CT" 0 3 131072 3 6 -0.236648 + "H4" "HC" 0 3 131072 4 1 0.114711 + "H5" "HC" 0 3 131072 5 1 0.114711 + "H6" "HC" 0 3 131072 6 1 0.114711 + "N1" "YN" 0 4 131072 1 -1 -0.489715 + "C2" "YC" 0 4 131072 2 -1 0.382230 + "C3" "CT" 0 4 131072 3 6 -0.236648 + "H4" "HC" 0 4 131072 4 1 0.114711 + "H5" "HC" 0 4 131072 5 1 0.114711 + "H6" "HC" 0 4 131072 6 1 0.114711 + "N1" "YN" 0 5 131072 1 -1 -0.489715 + "C2" "YC" 0 5 131072 2 -1 0.382230 + "C3" "CT" 0 5 131072 3 6 -0.236648 + "H4" "HC" 0 5 131072 4 1 0.114711 + "H5" "HC" 0 5 131072 5 1 0.114711 + "H6" "HC" 0 5 131072 6 1 0.114711 + "N1" "YN" 0 6 131072 1 -1 -0.489715 + "C2" "YC" 0 6 131072 2 -1 0.382230 + "C3" "CT" 0 6 131072 3 6 -0.236648 + "H4" "HC" 0 6 131072 4 1 0.114711 + "H5" "HC" 0 6 131072 5 1 0.114711 + "H6" "HC" 0 6 131072 6 1 0.114711 + "N1" "YN" 0 7 131072 1 -1 -0.489715 + "C2" "YC" 0 7 131072 2 -1 0.382230 + "C3" "CT" 0 7 131072 3 6 -0.236648 + "H4" "HC" 0 7 131072 4 1 0.114711 + "H5" "HC" 0 7 131072 5 1 0.114711 + "H6" "HC" 0 7 131072 6 1 0.114711 + "N1" "YN" 0 8 131072 1 -1 -0.489715 + "C2" "YC" 0 8 131072 2 -1 0.382230 + "C3" "CT" 0 8 131072 3 6 -0.236648 + "H4" "HC" 0 8 131072 4 1 0.114711 + "H5" "HC" 0 8 131072 5 1 0.114711 + "H6" "HC" 0 8 131072 6 1 0.114711 + "N1" "YN" 0 9 131072 1 -1 -0.489715 + "C2" "YC" 0 9 131072 2 -1 0.382230 + "C3" "CT" 0 9 131072 3 6 -0.236648 + "H4" "HC" 0 9 131072 4 1 0.114711 + "H5" "HC" 0 9 131072 5 1 0.114711 + "H6" "HC" 0 9 131072 6 1 0.114711 + "N1" "YN" 0 10 131072 1 -1 -0.489715 + "C2" "YC" 0 10 131072 2 -1 0.382230 + "C3" "CT" 0 10 131072 3 6 -0.236648 + "H4" "HC" 0 10 131072 4 1 0.114711 + "H5" "HC" 0 10 131072 5 1 0.114711 + "H6" "HC" 0 10 131072 6 1 0.114711 + "N1" "YN" 0 11 131072 1 -1 -0.489715 + "C2" "YC" 0 11 131072 2 -1 0.382230 + "C3" "CT" 0 11 131072 3 6 -0.236648 + "H4" "HC" 0 11 131072 4 1 0.114711 + "H5" "HC" 0 11 131072 5 1 0.114711 + "H6" "HC" 0 11 131072 6 1 0.114711 + "N1" "YN" 0 12 131072 1 -1 -0.489715 + "C2" "YC" 0 12 131072 2 -1 0.382230 + "C3" "CT" 0 12 131072 3 6 -0.236648 + "H4" "HC" 0 12 131072 4 1 0.114711 + "H5" "HC" 0 12 131072 5 1 0.114711 + "H6" "HC" 0 12 131072 6 1 0.114711 + "N1" "YN" 0 13 131072 1 -1 -0.489715 + "C2" "YC" 0 13 131072 2 -1 0.382230 + "C3" "CT" 0 13 131072 3 6 -0.236648 + "H4" "HC" 0 13 131072 4 1 0.114711 + "H5" "HC" 0 13 131072 5 1 0.114711 + "H6" "HC" 0 13 131072 6 1 0.114711 + "N1" "YN" 0 14 131072 1 -1 -0.489715 + "C2" "YC" 0 14 131072 2 -1 0.382230 + "C3" "CT" 0 14 131072 3 6 -0.236648 + "H4" "HC" 0 14 131072 4 1 0.114711 + "H5" "HC" 0 14 131072 5 1 0.114711 + "H6" "HC" 0 14 131072 6 1 0.114711 + "N1" "YN" 0 15 131072 1 -1 -0.489715 + "C2" "YC" 0 15 131072 2 -1 0.382230 + "C3" "CT" 0 15 131072 3 6 -0.236648 + "H4" "HC" 0 15 131072 4 1 0.114711 + "H5" "HC" 0 15 131072 5 1 0.114711 + "H6" "HC" 0 15 131072 6 1 0.114711 + "N1" "YN" 0 16 131072 1 -1 -0.489715 + "C2" "YC" 0 16 131072 2 -1 0.382230 + "C3" "CT" 0 16 131072 3 6 -0.236648 + "H4" "HC" 0 16 131072 4 1 0.114711 + "H5" "HC" 0 16 131072 5 1 0.114711 + "H6" "HC" 0 16 131072 6 1 0.114711 + "N1" "YN" 0 17 131072 1 -1 -0.489715 + "C2" "YC" 0 17 131072 2 -1 0.382230 + "C3" "CT" 0 17 131072 3 6 -0.236648 + "H4" "HC" 0 17 131072 4 1 0.114711 + "H5" "HC" 0 17 131072 5 1 0.114711 + "H6" "HC" 0 17 131072 6 1 0.114711 + "O" "OW" 0 18 131072 3 8 -0.834000 + "H1" "HW" 0 18 131072 1 1 0.417000 + "H2" "HW" 0 18 131072 2 1 0.417000 + "O" "OW" 0 19 131072 3 8 -0.834000 + "H1" "HW" 0 19 131072 1 1 0.417000 + "H2" "HW" 0 19 131072 2 1 0.417000 + "O" "OW" 0 20 131072 3 8 -0.834000 + "H1" "HW" 0 20 131072 1 1 0.417000 + "H2" "HW" 0 20 131072 2 1 0.417000 + "O" "OW" 0 21 131072 3 8 -0.834000 + "H1" "HW" 0 21 131072 1 1 0.417000 + "H2" "HW" 0 21 131072 2 1 0.417000 + "O" "OW" 0 22 131072 3 8 -0.834000 + "H1" "HW" 0 22 131072 1 1 0.417000 + "H2" "HW" 0 22 131072 2 1 0.417000 + "O" "OW" 0 23 131072 3 8 -0.834000 + "H1" "HW" 0 23 131072 1 1 0.417000 + "H2" "HW" 0 23 131072 2 1 0.417000 + "O" "OW" 0 24 131072 3 8 -0.834000 + "H1" "HW" 0 24 131072 1 1 0.417000 + "H2" "HW" 0 24 131072 2 1 0.417000 + "O" "OW" 0 25 131072 3 8 -0.834000 + "H1" "HW" 0 25 131072 1 1 0.417000 + "H2" "HW" 0 25 131072 2 1 0.417000 + "O" "OW" 0 26 131072 3 8 -0.834000 + "H1" "HW" 0 26 131072 1 1 0.417000 + "H2" "HW" 0 26 131072 2 1 0.417000 + "O" "OW" 0 27 131072 3 8 -0.834000 + "H1" "HW" 0 27 131072 1 1 0.417000 + "H2" "HW" 0 27 131072 2 1 0.417000 + "O" "OW" 0 28 131072 3 8 -0.834000 + "H1" "HW" 0 28 131072 1 1 0.417000 + "H2" "HW" 0 28 131072 2 1 0.417000 + "O" "OW" 0 29 131072 3 8 -0.834000 + "H1" "HW" 0 29 131072 1 1 0.417000 + "H2" "HW" 0 29 131072 2 1 0.417000 + "O" "OW" 0 30 131072 3 8 -0.834000 + "H1" "HW" 0 30 131072 1 1 0.417000 + "H2" "HW" 0 30 131072 2 1 0.417000 + "O" "OW" 0 31 131072 3 8 -0.834000 + "H1" "HW" 0 31 131072 1 1 0.417000 + "H2" "HW" 0 31 131072 2 1 0.417000 + "O" "OW" 0 32 131072 3 8 -0.834000 + "H1" "HW" 0 32 131072 1 1 0.417000 + "H2" "HW" 0 32 131072 2 1 0.417000 + "O" "OW" 0 33 131072 3 8 -0.834000 + "H1" "HW" 0 33 131072 1 1 0.417000 + "H2" "HW" 0 33 131072 2 1 0.417000 + "O" "OW" 0 34 131072 3 8 -0.834000 + "H1" "HW" 0 34 131072 1 1 0.417000 + "H2" "HW" 0 34 131072 2 1 0.417000 + "O" "OW" 0 35 131072 3 8 -0.834000 + "H1" "HW" 0 35 131072 1 1 0.417000 + "H2" "HW" 0 35 131072 2 1 0.417000 + "O" "OW" 0 36 131072 3 8 -0.834000 + "H1" "HW" 0 36 131072 1 1 0.417000 + "H2" "HW" 0 36 131072 2 1 0.417000 + "O" "OW" 0 37 131072 3 8 -0.834000 + "H1" "HW" 0 37 131072 1 1 0.417000 + "H2" "HW" 0 37 131072 2 1 0.417000 + "O" "OW" 0 38 131072 3 8 -0.834000 + "H1" "HW" 0 38 131072 1 1 0.417000 + "H2" "HW" 0 38 131072 2 1 0.417000 + "O" "OW" 0 39 131072 3 8 -0.834000 + "H1" "HW" 0 39 131072 1 1 0.417000 + "H2" "HW" 0 39 131072 2 1 0.417000 + "O" "OW" 0 40 131072 3 8 -0.834000 + "H1" "HW" 0 40 131072 1 1 0.417000 + "H2" "HW" 0 40 131072 2 1 0.417000 + "O" "OW" 0 41 131072 3 8 -0.834000 + "H1" "HW" 0 41 131072 1 1 0.417000 + "H2" "HW" 0 41 131072 2 1 0.417000 + "O" "OW" 0 42 131072 3 8 -0.834000 + "H1" "HW" 0 42 131072 1 1 0.417000 + "H2" "HW" 0 42 131072 2 1 0.417000 + "O" "OW" 0 43 131072 3 8 -0.834000 + "H1" "HW" 0 43 131072 1 1 0.417000 + "H2" "HW" 0 43 131072 2 1 0.417000 + "O" "OW" 0 44 131072 3 8 -0.834000 + "H1" "HW" 0 44 131072 1 1 0.417000 + "H2" "HW" 0 44 131072 2 1 0.417000 + "O" "OW" 0 45 131072 3 8 -0.834000 + "H1" "HW" 0 45 131072 1 1 0.417000 + "H2" "HW" 0 45 131072 2 1 0.417000 + "O" "OW" 0 46 131072 3 8 -0.834000 + "H1" "HW" 0 46 131072 1 1 0.417000 + "H2" "HW" 0 46 131072 2 1 0.417000 + "O" "OW" 0 47 131072 3 8 -0.834000 + "H1" "HW" 0 47 131072 1 1 0.417000 + "H2" "HW" 0 47 131072 2 1 0.417000 + "O" "OW" 0 48 131072 3 8 -0.834000 + "H1" "HW" 0 48 131072 1 1 0.417000 + "H2" "HW" 0 48 131072 2 1 0.417000 + "O" "OW" 0 49 131072 3 8 -0.834000 + "H1" "HW" 0 49 131072 1 1 0.417000 + "H2" "HW" 0 49 131072 2 1 0.417000 + "O" "OW" 0 50 131072 3 8 -0.834000 + "H1" "HW" 0 50 131072 1 1 0.417000 + "H2" "HW" 0 50 131072 2 1 0.417000 + "O" "OW" 0 51 131072 3 8 -0.834000 + "H1" "HW" 0 51 131072 1 1 0.417000 + "H2" "HW" 0 51 131072 2 1 0.417000 + "O" "OW" 0 52 131072 3 8 -0.834000 + "H1" "HW" 0 52 131072 1 1 0.417000 + "H2" "HW" 0 52 131072 2 1 0.417000 + "O" "OW" 0 53 131072 3 8 -0.834000 + "H1" "HW" 0 53 131072 1 1 0.417000 + "H2" "HW" 0 53 131072 2 1 0.417000 + "O" "OW" 0 54 131072 3 8 -0.834000 + "H1" "HW" 0 54 131072 1 1 0.417000 + "H2" "HW" 0 54 131072 2 1 0.417000 + "O" "OW" 0 55 131072 3 8 -0.834000 + "H1" "HW" 0 55 131072 1 1 0.417000 + "H2" "HW" 0 55 131072 2 1 0.417000 + "O" "OW" 0 56 131072 3 8 -0.834000 + "H1" "HW" 0 56 131072 1 1 0.417000 + "H2" "HW" 0 56 131072 2 1 0.417000 + "O" "OW" 0 57 131072 3 8 -0.834000 + "H1" "HW" 0 57 131072 1 1 0.417000 + "H2" "HW" 0 57 131072 2 1 0.417000 + "O" "OW" 0 58 131072 3 8 -0.834000 + "H1" "HW" 0 58 131072 1 1 0.417000 + "H2" "HW" 0 58 131072 2 1 0.417000 + "O" "OW" 0 59 131072 3 8 -0.834000 + "H1" "HW" 0 59 131072 1 1 0.417000 + "H2" "HW" 0 59 131072 2 1 0.417000 + "O" "OW" 0 60 131072 3 8 -0.834000 + "H1" "HW" 0 60 131072 1 1 0.417000 + "H2" "HW" 0 60 131072 2 1 0.417000 + "O" "OW" 0 61 131072 3 8 -0.834000 + "H1" "HW" 0 61 131072 1 1 0.417000 + "H2" "HW" 0 61 131072 2 1 0.417000 + "O" "OW" 0 62 131072 3 8 -0.834000 + "H1" "HW" 0 62 131072 1 1 0.417000 + "H2" "HW" 0 62 131072 2 1 0.417000 + "O" "OW" 0 63 131072 3 8 -0.834000 + "H1" "HW" 0 63 131072 1 1 0.417000 + "H2" "HW" 0 63 131072 2 1 0.417000 + "O" "OW" 0 64 131072 3 8 -0.834000 + "H1" "HW" 0 64 131072 1 1 0.417000 + "H2" "HW" 0 64 131072 2 1 0.417000 + "O" "OW" 0 65 131072 3 8 -0.834000 + "H1" "HW" 0 65 131072 1 1 0.417000 + "H2" "HW" 0 65 131072 2 1 0.417000 + "O" "OW" 0 66 131072 3 8 -0.834000 + "H1" "HW" 0 66 131072 1 1 0.417000 + "H2" "HW" 0 66 131072 2 1 0.417000 + "O" "OW" 0 67 131072 3 8 -0.834000 + "H1" "HW" 0 67 131072 1 1 0.417000 + "H2" "HW" 0 67 131072 2 1 0.417000 + "O" "OW" 0 68 131072 3 8 -0.834000 + "H1" "HW" 0 68 131072 1 1 0.417000 + "H2" "HW" 0 68 131072 2 1 0.417000 + "O" "OW" 0 69 131072 3 8 -0.834000 + "H1" "HW" 0 69 131072 1 1 0.417000 + "H2" "HW" 0 69 131072 2 1 0.417000 + "O" "OW" 0 70 131072 3 8 -0.834000 + "H1" "HW" 0 70 131072 1 1 0.417000 + "H2" "HW" 0 70 131072 2 1 0.417000 + "O" "OW" 0 71 131072 3 8 -0.834000 + "H1" "HW" 0 71 131072 1 1 0.417000 + "H2" "HW" 0 71 131072 2 1 0.417000 + "O" "OW" 0 72 131072 3 8 -0.834000 + "H1" "HW" 0 72 131072 1 1 0.417000 + "H2" "HW" 0 72 131072 2 1 0.417000 + "O" "OW" 0 73 131072 3 8 -0.834000 + "H1" "HW" 0 73 131072 1 1 0.417000 + "H2" "HW" 0 73 131072 2 1 0.417000 + "O" "OW" 0 74 131072 3 8 -0.834000 + "H1" "HW" 0 74 131072 1 1 0.417000 + "H2" "HW" 0 74 131072 2 1 0.417000 + "O" "OW" 0 75 131072 3 8 -0.834000 + "H1" "HW" 0 75 131072 1 1 0.417000 + "H2" "HW" 0 75 131072 2 1 0.417000 + "O" "OW" 0 76 131072 3 8 -0.834000 + "H1" "HW" 0 76 131072 1 1 0.417000 + "H2" "HW" 0 76 131072 2 1 0.417000 + "O" "OW" 0 77 131072 3 8 -0.834000 + "H1" "HW" 0 77 131072 1 1 0.417000 + "H2" "HW" 0 77 131072 2 1 0.417000 + "O" "OW" 0 78 131072 3 8 -0.834000 + "H1" "HW" 0 78 131072 1 1 0.417000 + "H2" "HW" 0 78 131072 2 1 0.417000 + "O" "OW" 0 79 131072 3 8 -0.834000 + "H1" "HW" 0 79 131072 1 1 0.417000 + "H2" "HW" 0 79 131072 2 1 0.417000 + "O" "OW" 0 80 131072 3 8 -0.834000 + "H1" "HW" 0 80 131072 1 1 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1 + 689 690 1 + 691 693 1 + 691 692 1 + 692 693 1 + 694 696 1 + 694 695 1 + 695 696 1 + 697 699 1 + 697 698 1 + 698 699 1 + 700 702 1 + 700 701 1 + 701 702 1 + 703 705 1 + 703 704 1 + 704 705 1 + 706 708 1 + 706 707 1 + 707 708 1 + 709 711 1 + 709 710 1 + 710 711 1 + 712 714 1 + 712 713 1 + 713 714 1 + 715 717 1 + 715 716 1 + 716 717 1 + 718 720 1 + 718 719 1 + 719 720 1 + 721 723 1 + 721 722 1 + 722 723 1 + 724 726 1 + 724 725 1 + 725 726 1 + 727 729 1 + 727 728 1 + 728 729 1 +!entry.ANTWAT20.unit.hierarchy table str abovetype int abovex str belowtype int belowx + "U" 0 "R" 1 + "R" 1 "A" 6 + "R" 1 "A" 5 + "R" 1 "A" 4 + "R" 1 "A" 3 + "R" 1 "A" 2 + "R" 1 "A" 1 + "U" 0 "R" 2 + "R" 2 "A" 12 + "R" 2 "A" 11 + "R" 2 "A" 10 + "R" 2 "A" 9 + "R" 2 "A" 8 + "R" 2 "A" 7 + "U" 0 "R" 3 + "R" 3 "A" 18 + "R" 3 "A" 17 + "R" 3 "A" 16 + "R" 3 "A" 15 + "R" 3 "A" 14 + "R" 3 "A" 13 + "U" 0 "R" 4 + "R" 4 "A" 24 + "R" 4 "A" 23 + "R" 4 "A" 22 + "R" 4 "A" 21 + "R" 4 "A" 20 + "R" 4 "A" 19 + "U" 0 "R" 5 + "R" 5 "A" 30 + "R" 5 "A" 29 + "R" 5 "A" 28 + "R" 5 "A" 27 + "R" 5 "A" 26 + "R" 5 "A" 25 + "U" 0 "R" 6 + "R" 6 "A" 36 + "R" 6 "A" 35 + "R" 6 "A" 34 + "R" 6 "A" 33 + "R" 6 "A" 32 + "R" 6 "A" 31 + "U" 0 "R" 7 + "R" 7 "A" 42 + "R" 7 "A" 41 + "R" 7 "A" 40 + "R" 7 "A" 39 + "R" 7 "A" 38 + "R" 7 "A" 37 + "U" 0 "R" 8 + "R" 8 "A" 48 + "R" 8 "A" 47 + "R" 8 "A" 46 + "R" 8 "A" 45 + "R" 8 "A" 44 + "R" 8 "A" 43 + "U" 0 "R" 9 + "R" 9 "A" 54 + "R" 9 "A" 53 + "R" 9 "A" 52 + "R" 9 "A" 51 + "R" 9 "A" 50 + "R" 9 "A" 49 + "U" 0 "R" 10 + "R" 10 "A" 60 + "R" 10 "A" 59 + "R" 10 "A" 58 + "R" 10 "A" 57 + "R" 10 "A" 56 + "R" 10 "A" 55 + "U" 0 "R" 11 + "R" 11 "A" 66 + "R" 11 "A" 65 + "R" 11 "A" 64 + "R" 11 "A" 63 + "R" 11 "A" 62 + "R" 11 "A" 61 + "U" 0 "R" 12 + "R" 12 "A" 72 + "R" 12 "A" 71 + "R" 12 "A" 70 + "R" 12 "A" 69 + "R" 12 "A" 68 + "R" 12 "A" 67 + "U" 0 "R" 13 + "R" 13 "A" 78 + "R" 13 "A" 77 + "R" 13 "A" 76 + "R" 13 "A" 75 + "R" 13 "A" 74 + "R" 13 "A" 73 + "U" 0 "R" 14 + "R" 14 "A" 84 + "R" 14 "A" 83 + "R" 14 "A" 82 + "R" 14 "A" 81 + "R" 14 "A" 80 + "R" 14 "A" 79 + "U" 0 "R" 15 + "R" 15 "A" 90 + "R" 15 "A" 89 + "R" 15 "A" 88 + "R" 15 "A" 87 + "R" 15 "A" 86 + "R" 15 "A" 85 + "U" 0 "R" 16 + "R" 16 "A" 96 + "R" 16 "A" 95 + "R" 16 "A" 94 + "R" 16 "A" 93 + "R" 16 "A" 92 + "R" 16 "A" 91 + "U" 0 "R" 17 + "R" 17 "A" 102 + "R" 17 "A" 101 + "R" 17 "A" 100 + "R" 17 "A" 99 + "R" 17 "A" 98 + "R" 17 "A" 97 + "U" 0 "R" 18 + "R" 18 "A" 103 + "R" 18 "A" 105 + "R" 18 "A" 104 + "U" 0 "R" 19 + "R" 19 "A" 106 + "R" 19 "A" 108 + "R" 19 "A" 107 + "U" 0 "R" 20 + "R" 20 "A" 109 + "R" 20 "A" 111 + "R" 20 "A" 110 + "U" 0 "R" 21 + "R" 21 "A" 112 + "R" 21 "A" 114 + "R" 21 "A" 113 + "U" 0 "R" 22 + "R" 22 "A" 115 + "R" 22 "A" 117 + "R" 22 "A" 116 + "U" 0 "R" 23 + "R" 23 "A" 118 + "R" 23 "A" 120 + "R" 23 "A" 119 + "U" 0 "R" 24 + "R" 24 "A" 121 + "R" 24 "A" 123 + "R" 24 "A" 122 + "U" 0 "R" 25 + "R" 25 "A" 124 + "R" 25 "A" 126 + "R" 25 "A" 125 + "U" 0 "R" 26 + "R" 26 "A" 127 + "R" 26 "A" 129 + "R" 26 "A" 128 + "U" 0 "R" 27 + "R" 27 "A" 130 + "R" 27 "A" 132 + "R" 27 "A" 131 + "U" 0 "R" 28 + "R" 28 "A" 133 + "R" 28 "A" 135 + "R" 28 "A" 134 + "U" 0 "R" 29 + "R" 29 "A" 136 + "R" 29 "A" 138 + "R" 29 "A" 137 + "U" 0 "R" 30 + "R" 30 "A" 139 + "R" 30 "A" 141 + "R" 30 "A" 140 + "U" 0 "R" 31 + "R" 31 "A" 142 + "R" 31 "A" 144 + "R" 31 "A" 143 + "U" 0 "R" 32 + "R" 32 "A" 145 + "R" 32 "A" 147 + "R" 32 "A" 146 + "U" 0 "R" 33 + "R" 33 "A" 148 + "R" 33 "A" 150 + "R" 33 "A" 149 + "U" 0 "R" 34 + "R" 34 "A" 151 + "R" 34 "A" 153 + "R" 34 "A" 152 + "U" 0 "R" 35 + "R" 35 "A" 154 + "R" 35 "A" 156 + "R" 35 "A" 155 + "U" 0 "R" 36 + "R" 36 "A" 157 + "R" 36 "A" 159 + "R" 36 "A" 158 + "U" 0 "R" 37 + "R" 37 "A" 160 + "R" 37 "A" 162 + "R" 37 "A" 161 + "U" 0 "R" 38 + "R" 38 "A" 163 + "R" 38 "A" 165 + "R" 38 "A" 164 + "U" 0 "R" 39 + "R" 39 "A" 166 + "R" 39 "A" 168 + "R" 39 "A" 167 + "U" 0 "R" 40 + "R" 40 "A" 169 + "R" 40 "A" 171 + "R" 40 "A" 170 + "U" 0 "R" 41 + "R" 41 "A" 172 + "R" 41 "A" 174 + "R" 41 "A" 173 + "U" 0 "R" 42 + "R" 42 "A" 175 + "R" 42 "A" 177 + "R" 42 "A" 176 + "U" 0 "R" 43 + "R" 43 "A" 178 + "R" 43 "A" 180 + "R" 43 "A" 179 + "U" 0 "R" 44 + "R" 44 "A" 181 + "R" 44 "A" 183 + "R" 44 "A" 182 + "U" 0 "R" 45 + "R" 45 "A" 184 + "R" 45 "A" 186 + "R" 45 "A" 185 + "U" 0 "R" 46 + "R" 46 "A" 187 + "R" 46 "A" 189 + "R" 46 "A" 188 + "U" 0 "R" 47 + "R" 47 "A" 190 + "R" 47 "A" 192 + "R" 47 "A" 191 + "U" 0 "R" 48 + "R" 48 "A" 193 + "R" 48 "A" 195 + "R" 48 "A" 194 + "U" 0 "R" 49 + "R" 49 "A" 196 + "R" 49 "A" 198 + "R" 49 "A" 197 + "U" 0 "R" 50 + "R" 50 "A" 199 + "R" 50 "A" 201 + "R" 50 "A" 200 + "U" 0 "R" 51 + "R" 51 "A" 202 + "R" 51 "A" 204 + "R" 51 "A" 203 + "U" 0 "R" 52 + "R" 52 "A" 205 + "R" 52 "A" 207 + "R" 52 "A" 206 + "U" 0 "R" 53 + "R" 53 "A" 208 + "R" 53 "A" 210 + "R" 53 "A" 209 + "U" 0 "R" 54 + "R" 54 "A" 211 + "R" 54 "A" 213 + "R" 54 "A" 212 + "U" 0 "R" 55 + "R" 55 "A" 214 + "R" 55 "A" 216 + "R" 55 "A" 215 + "U" 0 "R" 56 + "R" 56 "A" 217 + "R" 56 "A" 219 + "R" 56 "A" 218 + "U" 0 "R" 57 + "R" 57 "A" 220 + "R" 57 "A" 222 + "R" 57 "A" 221 + "U" 0 "R" 58 + "R" 58 "A" 223 + "R" 58 "A" 225 + "R" 58 "A" 224 + "U" 0 "R" 59 + "R" 59 "A" 226 + "R" 59 "A" 228 + "R" 59 "A" 227 + "U" 0 "R" 60 + "R" 60 "A" 229 + "R" 60 "A" 231 + "R" 60 "A" 230 + "U" 0 "R" 61 + "R" 61 "A" 232 + "R" 61 "A" 234 + "R" 61 "A" 233 + "U" 0 "R" 62 + "R" 62 "A" 235 + "R" 62 "A" 237 + "R" 62 "A" 236 + "U" 0 "R" 63 + "R" 63 "A" 238 + "R" 63 "A" 240 + "R" 63 "A" 239 + "U" 0 "R" 64 + "R" 64 "A" 241 + "R" 64 "A" 243 + "R" 64 "A" 242 + "U" 0 "R" 65 + "R" 65 "A" 244 + "R" 65 "A" 246 + "R" 65 "A" 245 + "U" 0 "R" 66 + "R" 66 "A" 247 + "R" 66 "A" 249 + "R" 66 "A" 248 + "U" 0 "R" 67 + "R" 67 "A" 250 + "R" 67 "A" 252 + "R" 67 "A" 251 + "U" 0 "R" 68 + "R" 68 "A" 253 + "R" 68 "A" 255 + "R" 68 "A" 254 + "U" 0 "R" 69 + "R" 69 "A" 256 + "R" 69 "A" 258 + "R" 69 "A" 257 + "U" 0 "R" 70 + "R" 70 "A" 259 + "R" 70 "A" 261 + "R" 70 "A" 260 + "U" 0 "R" 71 + "R" 71 "A" 262 + "R" 71 "A" 264 + "R" 71 "A" 263 + "U" 0 "R" 72 + "R" 72 "A" 265 + "R" 72 "A" 267 + "R" 72 "A" 266 + "U" 0 "R" 73 + "R" 73 "A" 268 + "R" 73 "A" 270 + "R" 73 "A" 269 + "U" 0 "R" 74 + "R" 74 "A" 271 + "R" 74 "A" 273 + "R" 74 "A" 272 + "U" 0 "R" 75 + "R" 75 "A" 274 + "R" 75 "A" 276 + "R" 75 "A" 275 + "U" 0 "R" 76 + "R" 76 "A" 277 + "R" 76 "A" 279 + "R" 76 "A" 278 + "U" 0 "R" 77 + "R" 77 "A" 280 + "R" 77 "A" 282 + "R" 77 "A" 281 + "U" 0 "R" 78 + "R" 78 "A" 283 + "R" 78 "A" 285 + "R" 78 "A" 284 + "U" 0 "R" 79 + "R" 79 "A" 286 + "R" 79 "A" 288 + "R" 79 "A" 287 + "U" 0 "R" 80 + "R" 80 "A" 289 + "R" 80 "A" 291 + "R" 80 "A" 290 + "U" 0 "R" 81 + "R" 81 "A" 292 + "R" 81 "A" 294 + "R" 81 "A" 293 + "U" 0 "R" 82 + "R" 82 "A" 295 + "R" 82 "A" 297 + "R" 82 "A" 296 + "U" 0 "R" 83 + "R" 83 "A" 298 + "R" 83 "A" 300 + "R" 83 "A" 299 + "U" 0 "R" 84 + "R" 84 "A" 301 + "R" 84 "A" 303 + "R" 84 "A" 302 + "U" 0 "R" 85 + "R" 85 "A" 304 + "R" 85 "A" 306 + "R" 85 "A" 305 + "U" 0 "R" 86 + "R" 86 "A" 307 + "R" 86 "A" 309 + "R" 86 "A" 308 + "U" 0 "R" 87 + "R" 87 "A" 310 + "R" 87 "A" 312 + "R" 87 "A" 311 + "U" 0 "R" 88 + "R" 88 "A" 313 + "R" 88 "A" 315 + "R" 88 "A" 314 + "U" 0 "R" 89 + "R" 89 "A" 316 + "R" 89 "A" 318 + "R" 89 "A" 317 + "U" 0 "R" 90 + "R" 90 "A" 319 + "R" 90 "A" 321 + "R" 90 "A" 320 + "U" 0 "R" 91 + "R" 91 "A" 322 + "R" 91 "A" 324 + "R" 91 "A" 323 + "U" 0 "R" 92 + "R" 92 "A" 325 + "R" 92 "A" 327 + "R" 92 "A" 326 + "U" 0 "R" 93 + "R" 93 "A" 328 + "R" 93 "A" 330 + "R" 93 "A" 329 + "U" 0 "R" 94 + "R" 94 "A" 331 + "R" 94 "A" 333 + "R" 94 "A" 332 + "U" 0 "R" 95 + "R" 95 "A" 334 + "R" 95 "A" 336 + "R" 95 "A" 335 + "U" 0 "R" 96 + "R" 96 "A" 337 + "R" 96 "A" 339 + "R" 96 "A" 338 + "U" 0 "R" 97 + "R" 97 "A" 340 + "R" 97 "A" 342 + "R" 97 "A" 341 + "U" 0 "R" 98 + "R" 98 "A" 343 + "R" 98 "A" 345 + "R" 98 "A" 344 + "U" 0 "R" 99 + "R" 99 "A" 346 + "R" 99 "A" 348 + "R" 99 "A" 347 + "U" 0 "R" 100 + "R" 100 "A" 349 + "R" 100 "A" 351 + "R" 100 "A" 350 + "U" 0 "R" 101 + "R" 101 "A" 352 + "R" 101 "A" 354 + "R" 101 "A" 353 + "U" 0 "R" 102 + "R" 102 "A" 355 + "R" 102 "A" 357 + "R" 102 "A" 356 + "U" 0 "R" 103 + "R" 103 "A" 358 + "R" 103 "A" 360 + "R" 103 "A" 359 + "U" 0 "R" 104 + "R" 104 "A" 361 + "R" 104 "A" 363 + "R" 104 "A" 362 + "U" 0 "R" 105 + "R" 105 "A" 364 + "R" 105 "A" 366 + "R" 105 "A" 365 + "U" 0 "R" 106 + "R" 106 "A" 367 + "R" 106 "A" 369 + "R" 106 "A" 368 + "U" 0 "R" 107 + "R" 107 "A" 370 + "R" 107 "A" 372 + "R" 107 "A" 371 + "U" 0 "R" 108 + "R" 108 "A" 373 + "R" 108 "A" 375 + "R" 108 "A" 374 + "U" 0 "R" 109 + "R" 109 "A" 376 + "R" 109 "A" 378 + "R" 109 "A" 377 + "U" 0 "R" 110 + "R" 110 "A" 379 + "R" 110 "A" 381 + "R" 110 "A" 380 + "U" 0 "R" 111 + "R" 111 "A" 382 + "R" 111 "A" 384 + "R" 111 "A" 383 + "U" 0 "R" 112 + "R" 112 "A" 385 + "R" 112 "A" 387 + "R" 112 "A" 386 + "U" 0 "R" 113 + "R" 113 "A" 388 + "R" 113 "A" 390 + "R" 113 "A" 389 + "U" 0 "R" 114 + "R" 114 "A" 391 + "R" 114 "A" 393 + "R" 114 "A" 392 + "U" 0 "R" 115 + "R" 115 "A" 394 + "R" 115 "A" 396 + "R" 115 "A" 395 + "U" 0 "R" 116 + "R" 116 "A" 397 + "R" 116 "A" 399 + "R" 116 "A" 398 + "U" 0 "R" 117 + "R" 117 "A" 400 + "R" 117 "A" 402 + "R" 117 "A" 401 + "U" 0 "R" 118 + "R" 118 "A" 403 + "R" 118 "A" 405 + "R" 118 "A" 404 + "U" 0 "R" 119 + "R" 119 "A" 406 + "R" 119 "A" 408 + "R" 119 "A" 407 + "U" 0 "R" 120 + "R" 120 "A" 409 + "R" 120 "A" 411 + "R" 120 "A" 410 + "U" 0 "R" 121 + "R" 121 "A" 412 + "R" 121 "A" 414 + "R" 121 "A" 413 + "U" 0 "R" 122 + "R" 122 "A" 415 + "R" 122 "A" 417 + "R" 122 "A" 416 + "U" 0 "R" 123 + "R" 123 "A" 418 + "R" 123 "A" 420 + "R" 123 "A" 419 + "U" 0 "R" 124 + "R" 124 "A" 421 + "R" 124 "A" 423 + "R" 124 "A" 422 + "U" 0 "R" 125 + "R" 125 "A" 424 + "R" 125 "A" 426 + "R" 125 "A" 425 + "U" 0 "R" 126 + "R" 126 "A" 427 + "R" 126 "A" 429 + "R" 126 "A" 428 + "U" 0 "R" 127 + "R" 127 "A" 430 + "R" 127 "A" 432 + "R" 127 "A" 431 + "U" 0 "R" 128 + "R" 128 "A" 433 + "R" 128 "A" 435 + "R" 128 "A" 434 + "U" 0 "R" 129 + "R" 129 "A" 436 + "R" 129 "A" 438 + "R" 129 "A" 437 + "U" 0 "R" 130 + "R" 130 "A" 439 + "R" 130 "A" 441 + "R" 130 "A" 440 + "U" 0 "R" 131 + "R" 131 "A" 442 + "R" 131 "A" 444 + "R" 131 "A" 443 + "U" 0 "R" 132 + "R" 132 "A" 445 + "R" 132 "A" 447 + "R" 132 "A" 446 + "U" 0 "R" 133 + "R" 133 "A" 448 + "R" 133 "A" 450 + "R" 133 "A" 449 + "U" 0 "R" 134 + "R" 134 "A" 451 + "R" 134 "A" 453 + "R" 134 "A" 452 + "U" 0 "R" 135 + "R" 135 "A" 454 + "R" 135 "A" 456 + "R" 135 "A" 455 + "U" 0 "R" 136 + "R" 136 "A" 457 + "R" 136 "A" 459 + "R" 136 "A" 458 + "U" 0 "R" 137 + "R" 137 "A" 460 + "R" 137 "A" 462 + "R" 137 "A" 461 + "U" 0 "R" 138 + "R" 138 "A" 463 + "R" 138 "A" 465 + "R" 138 "A" 464 + "U" 0 "R" 139 + "R" 139 "A" 466 + "R" 139 "A" 468 + "R" 139 "A" 467 + "U" 0 "R" 140 + "R" 140 "A" 469 + "R" 140 "A" 471 + "R" 140 "A" 470 + "U" 0 "R" 141 + "R" 141 "A" 472 + "R" 141 "A" 474 + "R" 141 "A" 473 + "U" 0 "R" 142 + "R" 142 "A" 475 + "R" 142 "A" 477 + "R" 142 "A" 476 + "U" 0 "R" 143 + "R" 143 "A" 478 + "R" 143 "A" 480 + "R" 143 "A" 479 + "U" 0 "R" 144 + "R" 144 "A" 481 + "R" 144 "A" 483 + "R" 144 "A" 482 + "U" 0 "R" 145 + "R" 145 "A" 484 + "R" 145 "A" 486 + "R" 145 "A" 485 + "U" 0 "R" 146 + "R" 146 "A" 487 + "R" 146 "A" 489 + "R" 146 "A" 488 + "U" 0 "R" 147 + "R" 147 "A" 490 + "R" 147 "A" 492 + "R" 147 "A" 491 + "U" 0 "R" 148 + "R" 148 "A" 493 + "R" 148 "A" 495 + "R" 148 "A" 494 + "U" 0 "R" 149 + "R" 149 "A" 496 + "R" 149 "A" 498 + "R" 149 "A" 497 + "U" 0 "R" 150 + "R" 150 "A" 499 + "R" 150 "A" 501 + "R" 150 "A" 500 + "U" 0 "R" 151 + "R" 151 "A" 502 + "R" 151 "A" 504 + "R" 151 "A" 503 + "U" 0 "R" 152 + "R" 152 "A" 505 + "R" 152 "A" 507 + "R" 152 "A" 506 + "U" 0 "R" 153 + "R" 153 "A" 508 + "R" 153 "A" 510 + "R" 153 "A" 509 + "U" 0 "R" 154 + "R" 154 "A" 511 + "R" 154 "A" 513 + "R" 154 "A" 512 + "U" 0 "R" 155 + "R" 155 "A" 514 + "R" 155 "A" 516 + "R" 155 "A" 515 + "U" 0 "R" 156 + "R" 156 "A" 517 + "R" 156 "A" 519 + "R" 156 "A" 518 + "U" 0 "R" 157 + "R" 157 "A" 520 + "R" 157 "A" 522 + "R" 157 "A" 521 + "U" 0 "R" 158 + "R" 158 "A" 523 + "R" 158 "A" 525 + "R" 158 "A" 524 + "U" 0 "R" 159 + "R" 159 "A" 526 + "R" 159 "A" 528 + "R" 159 "A" 527 + "U" 0 "R" 160 + "R" 160 "A" 529 + "R" 160 "A" 531 + "R" 160 "A" 530 + "U" 0 "R" 161 + "R" 161 "A" 532 + "R" 161 "A" 534 + "R" 161 "A" 533 + "U" 0 "R" 162 + "R" 162 "A" 535 + "R" 162 "A" 537 + "R" 162 "A" 536 + "U" 0 "R" 163 + "R" 163 "A" 538 + "R" 163 "A" 540 + "R" 163 "A" 539 + "U" 0 "R" 164 + "R" 164 "A" 541 + "R" 164 "A" 543 + "R" 164 "A" 542 + "U" 0 "R" 165 + "R" 165 "A" 544 + "R" 165 "A" 546 + "R" 165 "A" 545 + "U" 0 "R" 166 + "R" 166 "A" 547 + "R" 166 "A" 549 + "R" 166 "A" 548 + "U" 0 "R" 167 + "R" 167 "A" 550 + "R" 167 "A" 552 + "R" 167 "A" 551 + "U" 0 "R" 168 + "R" 168 "A" 553 + "R" 168 "A" 555 + "R" 168 "A" 554 + "U" 0 "R" 169 + "R" 169 "A" 556 + "R" 169 "A" 558 + "R" 169 "A" 557 + "U" 0 "R" 170 + "R" 170 "A" 559 + "R" 170 "A" 561 + "R" 170 "A" 560 + "U" 0 "R" 171 + "R" 171 "A" 562 + "R" 171 "A" 564 + "R" 171 "A" 563 + "U" 0 "R" 172 + "R" 172 "A" 565 + "R" 172 "A" 567 + "R" 172 "A" 566 + "U" 0 "R" 173 + "R" 173 "A" 568 + "R" 173 "A" 570 + "R" 173 "A" 569 + "U" 0 "R" 174 + "R" 174 "A" 571 + "R" 174 "A" 573 + "R" 174 "A" 572 + "U" 0 "R" 175 + "R" 175 "A" 574 + "R" 175 "A" 576 + "R" 175 "A" 575 + "U" 0 "R" 176 + "R" 176 "A" 577 + "R" 176 "A" 579 + "R" 176 "A" 578 + "U" 0 "R" 177 + "R" 177 "A" 580 + "R" 177 "A" 582 + "R" 177 "A" 581 + "U" 0 "R" 178 + "R" 178 "A" 583 + "R" 178 "A" 585 + "R" 178 "A" 584 + "U" 0 "R" 179 + "R" 179 "A" 586 + "R" 179 "A" 588 + "R" 179 "A" 587 + "U" 0 "R" 180 + "R" 180 "A" 589 + "R" 180 "A" 591 + "R" 180 "A" 590 + "U" 0 "R" 181 + "R" 181 "A" 592 + "R" 181 "A" 594 + "R" 181 "A" 593 + "U" 0 "R" 182 + "R" 182 "A" 595 + "R" 182 "A" 597 + "R" 182 "A" 596 + "U" 0 "R" 183 + "R" 183 "A" 598 + "R" 183 "A" 600 + "R" 183 "A" 599 + "U" 0 "R" 184 + "R" 184 "A" 601 + "R" 184 "A" 603 + "R" 184 "A" 602 + "U" 0 "R" 185 + "R" 185 "A" 604 + "R" 185 "A" 606 + "R" 185 "A" 605 + "U" 0 "R" 186 + "R" 186 "A" 607 + "R" 186 "A" 609 + "R" 186 "A" 608 + "U" 0 "R" 187 + "R" 187 "A" 610 + "R" 187 "A" 612 + "R" 187 "A" 611 + "U" 0 "R" 188 + "R" 188 "A" 613 + "R" 188 "A" 615 + "R" 188 "A" 614 + "U" 0 "R" 189 + "R" 189 "A" 616 + "R" 189 "A" 618 + "R" 189 "A" 617 + "U" 0 "R" 190 + "R" 190 "A" 619 + "R" 190 "A" 621 + "R" 190 "A" 620 + "U" 0 "R" 191 + "R" 191 "A" 622 + "R" 191 "A" 624 + "R" 191 "A" 623 + "U" 0 "R" 192 + "R" 192 "A" 625 + "R" 192 "A" 627 + "R" 192 "A" 626 + "U" 0 "R" 193 + "R" 193 "A" 628 + "R" 193 "A" 630 + "R" 193 "A" 629 + "U" 0 "R" 194 + "R" 194 "A" 631 + "R" 194 "A" 633 + "R" 194 "A" 632 + "U" 0 "R" 195 + "R" 195 "A" 634 + "R" 195 "A" 636 + "R" 195 "A" 635 + "U" 0 "R" 196 + "R" 196 "A" 637 + "R" 196 "A" 639 + "R" 196 "A" 638 + "U" 0 "R" 197 + "R" 197 "A" 640 + "R" 197 "A" 642 + "R" 197 "A" 641 + "U" 0 "R" 198 + "R" 198 "A" 643 + "R" 198 "A" 645 + "R" 198 "A" 644 + "U" 0 "R" 199 + "R" 199 "A" 646 + "R" 199 "A" 648 + "R" 199 "A" 647 + "U" 0 "R" 200 + "R" 200 "A" 649 + "R" 200 "A" 651 + "R" 200 "A" 650 + "U" 0 "R" 201 + "R" 201 "A" 652 + "R" 201 "A" 654 + "R" 201 "A" 653 + "U" 0 "R" 202 + "R" 202 "A" 655 + "R" 202 "A" 657 + "R" 202 "A" 656 + "U" 0 "R" 203 + "R" 203 "A" 658 + "R" 203 "A" 660 + "R" 203 "A" 659 + "U" 0 "R" 204 + "R" 204 "A" 661 + "R" 204 "A" 663 + "R" 204 "A" 662 + "U" 0 "R" 205 + "R" 205 "A" 664 + "R" 205 "A" 666 + "R" 205 "A" 665 + "U" 0 "R" 206 + "R" 206 "A" 667 + "R" 206 "A" 669 + "R" 206 "A" 668 + "U" 0 "R" 207 + "R" 207 "A" 670 + "R" 207 "A" 672 + "R" 207 "A" 671 + "U" 0 "R" 208 + "R" 208 "A" 673 + "R" 208 "A" 675 + "R" 208 "A" 674 + "U" 0 "R" 209 + "R" 209 "A" 676 + "R" 209 "A" 678 + "R" 209 "A" 677 + "U" 0 "R" 210 + "R" 210 "A" 679 + "R" 210 "A" 681 + "R" 210 "A" 680 + "U" 0 "R" 211 + "R" 211 "A" 682 + "R" 211 "A" 684 + "R" 211 "A" 683 + "U" 0 "R" 212 + "R" 212 "A" 685 + "R" 212 "A" 687 + "R" 212 "A" 686 + "U" 0 "R" 213 + "R" 213 "A" 688 + "R" 213 "A" 690 + "R" 213 "A" 689 + "U" 0 "R" 214 + "R" 214 "A" 691 + "R" 214 "A" 693 + "R" 214 "A" 692 + "U" 0 "R" 215 + "R" 215 "A" 694 + "R" 215 "A" 696 + "R" 215 "A" 695 + "U" 0 "R" 216 + "R" 216 "A" 697 + "R" 216 "A" 699 + "R" 216 "A" 698 + "U" 0 "R" 217 + "R" 217 "A" 700 + "R" 217 "A" 702 + "R" 217 "A" 701 + "U" 0 "R" 218 + "R" 218 "A" 703 + "R" 218 "A" 705 + "R" 218 "A" 704 + "U" 0 "R" 219 + "R" 219 "A" 706 + "R" 219 "A" 708 + "R" 219 "A" 707 + "U" 0 "R" 220 + "R" 220 "A" 709 + "R" 220 "A" 711 + "R" 220 "A" 710 + "U" 0 "R" 221 + "R" 221 "A" 712 + "R" 221 "A" 714 + "R" 221 "A" 713 + "U" 0 "R" 222 + "R" 222 "A" 715 + "R" 222 "A" 717 + "R" 222 "A" 716 + "U" 0 "R" 223 + "R" 223 "A" 718 + "R" 223 "A" 720 + "R" 223 "A" 719 + "U" 0 "R" 224 + "R" 224 "A" 721 + "R" 224 "A" 723 + "R" 224 "A" 722 + "U" 0 "R" 225 + "R" 225 "A" 724 + "R" 225 "A" 726 + "R" 225 "A" 725 + "U" 0 "R" 226 + "R" 226 "A" 727 + "R" 226 "A" 729 + "R" 226 "A" 728 +!entry.ANTWAT20.unit.name single str + "" +!entry.ANTWAT20.unit.positions table dbl x dbl y dbl z + 6.287449 2.630904 7.541785 + 7.034449 3.444904 7.092785 + 7.920449 4.411904 6.528785 + 8.430449 3.964904 5.675785 + 7.363449 5.289904 6.200785 + 8.658449 4.691904 7.279785 + 5.517449 -4.632096 7.709785 + 4.549449 -5.289096 7.862785 + 3.360449 -6.060096 8.041785 + 2.750449 -5.750096 8.890785 + 2.850449 -6.147096 7.082785 + 3.808449 -7.029096 8.263785 + 5.968449 2.196904 3.878785 + 6.091449 1.057904 3.627785 + 6.258449 -0.392096 3.418785 + 6.172449 -0.989096 4.326785 + 5.478449 -0.749096 2.746785 + 7.271449 -0.459096 3.023785 + 7.318449 7.623904 1.161785 + 8.446449 7.810904 1.352785 + 9.854449 8.249904 1.520785 + 10.346449 7.639904 0.762785 + 9.907449 9.331904 1.402785 + 10.214449 7.984904 2.514785 + 6.499449 -7.029096 -9.712215 + 7.557449 -6.977096 -9.238215 + 8.838449 -6.853096 -8.616215 + 8.617449 -7.038096 -7.565215 + 9.422449 -7.720096 -8.925215 + 9.314449 -5.876096 -8.700215 + -4.560551 -8.447096 -3.222215 + -5.612551 -8.174096 -3.083215 + -7.056551 -7.887096 -2.993215 + -7.362551 -8.362096 -3.924215 + -7.439551 -8.404096 -2.113215 + -7.385551 -6.858096 -3.135215 + 2.443449 3.415904 9.284785 + 3.214449 4.221904 9.129785 + 4.173449 5.283904 9.074785 + 3.662449 6.224904 8.870785 + 4.896449 5.355904 9.887785 + 4.699449 5.244904 8.120785 + -7.103551 8.041904 -5.176215 + -6.820551 7.214904 -4.434215 + -6.442551 6.148904 -3.520215 + -5.379551 6.275904 -3.315215 + -7.021551 6.243904 -2.601215 + -6.582551 5.179904 -3.999215 + -5.143551 5.624904 -7.075215 + -5.120551 6.241904 -8.041215 + -5.187551 7.136904 -9.176215 + -4.509551 6.858904 -9.983215 + -6.173551 7.071904 -9.634215 + -5.004551 8.140904 -8.793215 + -7.787551 3.719904 2.646785 + -8.079551 4.306904 3.650785 + -8.343551 5.075904 4.828785 + -9.059551 4.532904 5.444785 + -7.453551 5.280904 5.423785 + -8.838551 6.005904 4.548785 + -8.716551 -3.219096 -7.377215 + -9.096551 -2.226096 -6.932215 + -9.435551 -0.965096 -6.200215 + -10.466551 -0.675096 -6.407215 + -9.212551 -0.932096 -5.133215 + -8.761551 -0.249096 -6.670215 + 4.339449 -0.504096 8.106785 + 3.821449 0.175904 7.311785 + 3.183449 1.042904 6.321785 + 3.541449 2.071904 6.357785 + 3.472449 0.625904 5.356785 + 2.100449 1.008904 6.443785 + 6.017449 1.730904 -6.935215 + 5.013449 1.420904 -7.368215 + 3.752449 1.071904 -7.997215 + 3.942449 0.610904 -8.966215 + 3.115449 0.509904 -7.313215 + 3.258449 2.006904 -8.259215 + 2.212449 -3.267096 5.803785 + 1.598449 -2.559096 6.452785 + 0.850449 -1.675096 7.322785 + 0.009449 -2.208096 7.764785 + 1.552449 -1.467096 8.129785 + 0.546449 -0.745096 6.840785 + 2.650449 -2.906096 -8.655215 + 3.630449 -3.545096 -8.553215 + 4.817449 -4.357096 -8.429215 + 5.178449 -4.264096 -7.405215 + 4.539449 -5.390096 -8.636215 + 5.468449 -3.923096 -9.189215 + 3.010449 -6.977096 -6.543215 + 1.901449 -6.736096 -6.798215 + 0.502449 -6.546096 -7.170215 + 0.534449 -6.493096 -8.259215 + -0.177551 -7.333096 -6.845215 + 0.079449 -5.648096 -6.721215 + 0.706449 10.259904 -9.890215 + 0.932449 9.107904 -9.742215 + 1.246449 7.676904 -9.599215 + 0.670449 7.035904 -10.266215 + 2.318449 7.634904 -9.788215 + 1.054449 7.410904 -8.559215 + 2.665449 2.101904 2.855785 + 3.189449 1.925904 2.074785 + 2.904449 2.992904 3.108785 + 9.703449 -3.756096 4.944785 + 10.443449 -4.299096 4.673785 + 8.973449 -4.370096 5.027785 + -5.809551 -0.663096 1.113785 + -5.570551 -1.590096 1.104785 + -6.309551 -0.552096 1.921785 + -6.513551 9.193904 -0.593215 + -7.440551 9.170904 -0.829215 + -6.218551 8.287904 -0.694215 + -7.029551 -1.204096 -3.860215 + -7.155551 -2.113096 -4.134215 + -6.602551 -0.786096 -4.608215 + -5.359551 7.114904 5.956785 + -5.751551 7.503904 6.738785 + -4.532551 7.583904 5.845785 + -9.019551 -0.386096 -1.954215 + -8.966551 -1.045096 -1.262215 + -8.289551 -0.593096 -2.539215 + -3.146551 -7.559096 -8.061215 + -3.101551 -6.879096 -7.388215 + -2.681551 -8.304096 -7.681215 + -3.535551 3.396904 -6.544215 + -2.844551 3.915904 -6.956215 + -4.327551 3.922904 -6.655215 + -0.158551 -5.816096 8.138785 + 0.118449 -5.135096 8.751785 + -0.631551 -6.448096 8.680785 + 1.856449 -0.412096 2.889785 + 0.928449 -0.265096 3.073785 + 2.220449 0.466904 2.778785 + -0.342551 7.728904 1.517785 + -1.079551 7.121904 1.451785 + -0.351551 8.206904 0.687785 + 2.781449 5.430904 -6.902215 + 3.549449 5.834904 -7.305215 + 2.473449 6.079904 -6.270215 + 1.202449 -0.634096 -2.869215 + 1.241449 -0.445096 -1.931215 + 2.089449 -0.916096 -3.093215 + -4.405551 -5.314096 5.086785 + -4.672551 -6.230096 5.166785 + -3.818551 -5.301096 4.330785 + -7.096551 -4.944096 -0.407215 + -6.552551 -5.698096 -0.181215 + -6.731551 -4.623096 -1.231215 + -5.090551 -7.717096 9.228785 + -4.396551 -7.578096 9.872785 + -5.073551 -6.930096 8.683785 + -0.397551 1.447904 0.120785 + -0.462551 1.827904 -0.755215 + 0.405449 1.819904 0.484785 + -3.305551 -6.028096 -5.942215 + -2.973551 -6.199096 -5.061215 + -4.036551 -5.424096 -5.810215 + 5.220449 -1.349096 -1.304215 + 5.846449 -0.661096 -1.079215 + 4.982449 -1.741096 -0.464215 + 9.065449 3.126904 -1.565215 + 8.254449 3.245904 -2.061215 + 8.777449 2.809904 -0.709215 + -9.644551 6.480904 8.635785 + -8.951551 5.823904 8.564785 + -9.599551 6.779904 9.543785 + 0.910449 3.606904 -7.768215 + 1.562449 4.217904 -7.424215 + 1.270449 3.319904 -8.607215 + 7.295449 7.838904 -1.571215 + 7.477449 8.775904 -1.500215 + 6.955449 7.595904 -0.709215 + -3.415551 6.856904 -4.681215 + -3.417551 7.813904 -4.704215 + -4.081551 6.600904 -5.319215 + -3.053551 -10.387096 -4.787215 + -2.423551 -10.071096 -5.434215 + -3.468551 -9.593096 -4.449215 + -0.821551 9.690904 3.411785 + -1.451551 9.371904 4.058785 + -0.764551 8.986904 2.765785 + 3.094449 -2.979096 2.406785 + 2.828449 -2.136096 2.773785 + 2.528449 -3.098096 1.643785 + -3.617551 0.575904 -7.080215 + -3.305551 1.416904 -6.746215 + -3.165551 0.467904 -7.917215 + 1.665449 -0.703096 -0.207215 + 2.254449 -1.392096 0.101785 + 0.909449 -0.754096 0.377785 + -0.024551 -6.886096 5.657785 + -0.297551 -6.532096 6.503785 + 0.155449 -6.114096 5.121785 + 5.274449 6.437904 -7.266215 + 5.877449 5.693904 -7.266215 + 5.771449 7.148904 -6.863215 + 0.787449 6.761904 -2.166215 + 0.035449 7.349904 -2.094215 + 1.339449 6.985904 -1.416215 + -3.099551 -1.870096 -5.342215 + -3.050551 -1.053096 -5.838215 + -2.713551 -1.658096 -4.492215 + 5.422449 -4.567096 0.980785 + 4.912449 -4.036096 1.591785 + 6.316449 -4.237096 1.064785 + 3.270449 -7.639096 -1.138215 + 3.474449 -7.725096 -0.207215 + 2.371449 -7.957096 -1.217215 + 1.185449 5.294904 5.339785 + 0.642449 5.053904 4.589785 + 2.034449 4.891904 5.159785 + -0.280551 -3.233096 -2.805215 + -0.490551 -2.994096 -3.708215 + 0.297449 -2.532096 -2.501215 + 2.762449 7.411904 -0.186215 + 2.687449 8.128904 0.442785 + 3.565449 6.954904 0.064785 + 3.957449 -8.204096 3.844785 + 4.043449 -7.266096 3.674785 + 3.097449 -8.294096 4.257785 + -3.199551 8.800904 6.649785 + -3.952551 9.038904 7.190785 + -2.618551 9.558904 6.701785 + -7.658551 -4.154096 -3.854215 + -8.307551 -4.458096 -4.489215 + -6.819551 -4.246096 -4.305215 + -3.842551 -0.282096 -0.920215 + -4.787551 -0.414096 -0.848215 + -3.734551 0.668904 -0.940215 + 10.216449 5.070904 -5.038215 + 9.410449 4.635904 -5.315215 + 9.956449 5.600904 -4.284215 + -0.395551 -3.577096 -9.811215 + 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-2.896215 + -1.584551 -6.062096 -3.348215 + -1.767551 -8.300096 -0.927215 + -1.881551 -7.350096 -0.887215 + -2.587551 -8.655096 -0.583215 + -9.075551 8.547904 -1.382215 + -9.787551 8.464904 -2.017215 + -9.019551 7.685904 -0.971215 + -8.015551 -6.005096 4.908785 + -7.371551 -5.309096 4.772785 + -7.984551 -6.180096 5.848785 + 6.658449 -1.468096 -6.608215 + 6.903449 -2.394096 -6.598215 + 6.589449 -1.249096 -7.537215 + 0.177449 -0.531096 -8.094215 + 0.965449 -1.073096 -8.075215 + 0.005449 -0.326096 -7.175215 + 4.280449 6.701904 5.851785 + 3.713449 7.417904 5.564785 + 4.748449 7.055904 6.608785 + 7.627449 -8.464096 1.815785 + 7.676449 -7.855096 2.552785 + 8.486449 -8.403096 1.397785 + -5.224551 -6.734096 0.552785 + -4.390551 -6.319096 0.330785 + -5.091551 -7.080096 1.435785 + -8.941551 8.869904 7.783785 + -8.941551 9.398904 8.581785 + -9.087551 7.974904 8.088785 + -4.693551 -1.781096 -9.841215 + -3.836551 -1.386096 -9.679215 + -5.294551 -1.038096 -9.894215 + -2.222551 3.466904 4.412785 + -2.928551 4.112904 4.378785 + -1.450551 3.939904 4.100785 + -3.615551 -1.894096 3.911785 + -3.190551 -2.742096 4.040785 + -3.820551 -1.868096 2.976785 +!entry.ANTWAT20.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x + 1 3 0 0 0 0 + 7 9 0 0 0 0 + 13 15 0 0 0 0 + 19 21 0 0 0 0 + 25 27 0 0 0 0 + 31 33 0 0 0 0 + 37 39 0 0 0 0 + 43 45 0 0 0 0 + 49 51 0 0 0 0 + 55 57 0 0 0 0 + 61 63 0 0 0 0 + 67 69 0 0 0 0 + 73 75 0 0 0 0 + 79 81 0 0 0 0 + 85 87 0 0 0 0 + 91 93 0 0 0 0 + 97 99 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 +!entry.ANTWAT20.unit.residues table str name int seq int childseq int startatomx str restype int imagingx + "ANT" 1 7 1 "?" 0 + "ANT" 2 7 7 "?" 0 + "ANT" 3 7 13 "?" 0 + "ANT" 4 7 19 "?" 0 + "ANT" 5 7 25 "?" 0 + "ANT" 6 7 31 "?" 0 + "ANT" 7 7 37 "?" 0 + "ANT" 8 7 43 "?" 0 + "ANT" 9 7 49 "?" 0 + "ANT" 10 7 55 "?" 0 + "ANT" 11 7 61 "?" 0 + "ANT" 12 7 67 "?" 0 + "ANT" 13 7 73 "?" 0 + "ANT" 14 7 79 "?" 0 + "ANT" 15 7 85 "?" 0 + "ANT" 16 7 91 "?" 0 + "ANT" 17 7 97 "?" 0 + "WAT" 18 4 103 "w" 103 + "WAT" 19 4 106 "w" 106 + "WAT" 20 4 109 "w" 109 + "WAT" 21 4 112 "w" 112 + "WAT" 22 4 115 "w" 115 + "WAT" 23 4 118 "w" 118 + "WAT" 24 4 121 "w" 121 + "WAT" 25 4 124 "w" 124 + "WAT" 26 4 127 "w" 127 + "WAT" 27 4 130 "w" 130 + "WAT" 28 4 133 "w" 133 + "WAT" 29 4 136 "w" 136 + "WAT" 30 4 139 "w" 139 + "WAT" 31 4 142 "w" 142 + "WAT" 32 4 145 "w" 145 + "WAT" 33 4 148 "w" 148 + "WAT" 34 4 151 "w" 151 + "WAT" 35 4 154 "w" 154 + "WAT" 36 4 157 "w" 157 + "WAT" 37 4 160 "w" 160 + "WAT" 38 4 163 "w" 163 + "WAT" 39 4 166 "w" 166 + "WAT" 40 4 169 "w" 169 + "WAT" 41 4 172 "w" 172 + "WAT" 42 4 175 "w" 175 + "WAT" 43 4 178 "w" 178 + "WAT" 44 4 181 "w" 181 + "WAT" 45 4 184 "w" 184 + "WAT" 46 4 187 "w" 187 + "WAT" 47 4 190 "w" 190 + "WAT" 48 4 193 "w" 193 + "WAT" 49 4 196 "w" 196 + "WAT" 50 4 199 "w" 199 + "WAT" 51 4 202 "w" 202 + "WAT" 52 4 205 "w" 205 + "WAT" 53 4 208 "w" 208 + "WAT" 54 4 211 "w" 211 + "WAT" 55 4 214 "w" 214 + "WAT" 56 4 217 "w" 217 + "WAT" 57 4 220 "w" 220 + "WAT" 58 4 223 "w" 223 + "WAT" 59 4 226 "w" 226 + "WAT" 60 4 229 "w" 229 + "WAT" 61 4 232 "w" 232 + "WAT" 62 4 235 "w" 235 + "WAT" 63 4 238 "w" 238 + "WAT" 64 4 241 "w" 241 + "WAT" 65 4 244 "w" 244 + "WAT" 66 4 247 "w" 247 + "WAT" 67 4 250 "w" 250 + "WAT" 68 4 253 "w" 253 + "WAT" 69 4 256 "w" 256 + "WAT" 70 4 259 "w" 259 + "WAT" 71 4 262 "w" 262 + "WAT" 72 4 265 "w" 265 + "WAT" 73 4 268 "w" 268 + "WAT" 74 4 271 "w" 271 + "WAT" 75 4 274 "w" 274 + "WAT" 76 4 277 "w" 277 + "WAT" 77 4 280 "w" 280 + "WAT" 78 4 283 "w" 283 + "WAT" 79 4 286 "w" 286 + "WAT" 80 4 289 "w" 289 + "WAT" 81 4 292 "w" 292 + "WAT" 82 4 295 "w" 295 + "WAT" 83 4 298 "w" 298 + "WAT" 84 4 301 "w" 301 + "WAT" 85 4 304 "w" 304 + "WAT" 86 4 307 "w" 307 + "WAT" 87 4 310 "w" 310 + "WAT" 88 4 313 "w" 313 + "WAT" 89 4 316 "w" 316 + "WAT" 90 4 319 "w" 319 + "WAT" 91 4 322 "w" 322 + "WAT" 92 4 325 "w" 325 + "WAT" 93 4 328 "w" 328 + "WAT" 94 4 331 "w" 331 + "WAT" 95 4 334 "w" 334 + "WAT" 96 4 337 "w" 337 + "WAT" 97 4 340 "w" 340 + "WAT" 98 4 343 "w" 343 + "WAT" 99 4 346 "w" 346 + "WAT" 100 4 349 "w" 349 + "WAT" 101 4 352 "w" 352 + "WAT" 102 4 355 "w" 355 + "WAT" 103 4 358 "w" 358 + "WAT" 104 4 361 "w" 361 + "WAT" 105 4 364 "w" 364 + "WAT" 106 4 367 "w" 367 + "WAT" 107 4 370 "w" 370 + "WAT" 108 4 373 "w" 373 + "WAT" 109 4 376 "w" 376 + "WAT" 110 4 379 "w" 379 + "WAT" 111 4 382 "w" 382 + "WAT" 112 4 385 "w" 385 + "WAT" 113 4 388 "w" 388 + "WAT" 114 4 391 "w" 391 + "WAT" 115 4 394 "w" 394 + "WAT" 116 4 397 "w" 397 + "WAT" 117 4 400 "w" 400 + "WAT" 118 4 403 "w" 403 + "WAT" 119 4 406 "w" 406 + "WAT" 120 4 409 "w" 409 + "WAT" 121 4 412 "w" 412 + "WAT" 122 4 415 "w" 415 + "WAT" 123 4 418 "w" 418 + "WAT" 124 4 421 "w" 421 + "WAT" 125 4 424 "w" 424 + "WAT" 126 4 427 "w" 427 + "WAT" 127 4 430 "w" 430 + "WAT" 128 4 433 "w" 433 + "WAT" 129 4 436 "w" 436 + "WAT" 130 4 439 "w" 439 + "WAT" 131 4 442 "w" 442 + "WAT" 132 4 445 "w" 445 + "WAT" 133 4 448 "w" 448 + "WAT" 134 4 451 "w" 451 + "WAT" 135 4 454 "w" 454 + "WAT" 136 4 457 "w" 457 + "WAT" 137 4 460 "w" 460 + "WAT" 138 4 463 "w" 463 + "WAT" 139 4 466 "w" 466 + "WAT" 140 4 469 "w" 469 + "WAT" 141 4 472 "w" 472 + "WAT" 142 4 475 "w" 475 + "WAT" 143 4 478 "w" 478 + "WAT" 144 4 481 "w" 481 + "WAT" 145 4 484 "w" 484 + "WAT" 146 4 487 "w" 487 + "WAT" 147 4 490 "w" 490 + "WAT" 148 4 493 "w" 493 + "WAT" 149 4 496 "w" 496 + "WAT" 150 4 499 "w" 499 + "WAT" 151 4 502 "w" 502 + "WAT" 152 4 505 "w" 505 + "WAT" 153 4 508 "w" 508 + "WAT" 154 4 511 "w" 511 + "WAT" 155 4 514 "w" 514 + "WAT" 156 4 517 "w" 517 + "WAT" 157 4 520 "w" 520 + "WAT" 158 4 523 "w" 523 + "WAT" 159 4 526 "w" 526 + "WAT" 160 4 529 "w" 529 + "WAT" 161 4 532 "w" 532 + "WAT" 162 4 535 "w" 535 + "WAT" 163 4 538 "w" 538 + "WAT" 164 4 541 "w" 541 + "WAT" 165 4 544 "w" 544 + "WAT" 166 4 547 "w" 547 + "WAT" 167 4 550 "w" 550 + "WAT" 168 4 553 "w" 553 + "WAT" 169 4 556 "w" 556 + "WAT" 170 4 559 "w" 559 + "WAT" 171 4 562 "w" 562 + "WAT" 172 4 565 "w" 565 + "WAT" 173 4 568 "w" 568 + "WAT" 174 4 571 "w" 571 + "WAT" 175 4 574 "w" 574 + "WAT" 176 4 577 "w" 577 + "WAT" 177 4 580 "w" 580 + "WAT" 178 4 583 "w" 583 + "WAT" 179 4 586 "w" 586 + "WAT" 180 4 589 "w" 589 + "WAT" 181 4 592 "w" 592 + "WAT" 182 4 595 "w" 595 + "WAT" 183 4 598 "w" 598 + "WAT" 184 4 601 "w" 601 + "WAT" 185 4 604 "w" 604 + "WAT" 186 4 607 "w" 607 + "WAT" 187 4 610 "w" 610 + "WAT" 188 4 613 "w" 613 + "WAT" 189 4 616 "w" 616 + "WAT" 190 4 619 "w" 619 + "WAT" 191 4 622 "w" 622 + "WAT" 192 4 625 "w" 625 + "WAT" 193 4 628 "w" 628 + "WAT" 194 4 631 "w" 631 + "WAT" 195 4 634 "w" 634 + "WAT" 196 4 637 "w" 637 + "WAT" 197 4 640 "w" 640 + "WAT" 198 4 643 "w" 643 + "WAT" 199 4 646 "w" 646 + "WAT" 200 4 649 "w" 649 + "WAT" 201 4 652 "w" 652 + "WAT" 202 4 655 "w" 655 + "WAT" 203 4 658 "w" 658 + "WAT" 204 4 661 "w" 661 + "WAT" 205 4 664 "w" 664 + "WAT" 206 4 667 "w" 667 + "WAT" 207 4 670 "w" 670 + "WAT" 208 4 673 "w" 673 + "WAT" 209 4 676 "w" 676 + "WAT" 210 4 679 "w" 679 + "WAT" 211 4 682 "w" 682 + "WAT" 212 4 685 "w" 685 + "WAT" 213 4 688 "w" 688 + "WAT" 214 4 691 "w" 691 + "WAT" 215 4 694 "w" 694 + "WAT" 216 4 697 "w" 697 + "WAT" 217 4 700 "w" 700 + "WAT" 218 4 703 "w" 703 + "WAT" 219 4 706 "w" 706 + "WAT" 220 4 709 "w" 709 + "WAT" 221 4 712 "w" 712 + "WAT" 222 4 715 "w" 715 + "WAT" 223 4 718 "w" 718 + "WAT" 224 4 721 "w" 721 + "WAT" 225 4 724 "w" 724 + "WAT" 226 4 727 "w" 727 +!entry.ANTWAT20.unit.residuesPdbSequenceNumber array int + 1 + 2 + 3 + 4 + 5 + 6 + 7 + 8 + 9 + 10 + 11 + 12 + 13 + 14 + 15 + 16 + 17 + 18 + 19 + 20 + 21 + 22 + 23 + 24 + 25 + 26 + 27 + 28 + 29 + 30 + 31 + 32 + 33 + 34 + 35 + 36 + 37 + 38 + 39 + 40 + 41 + 42 + 43 + 44 + 45 + 46 + 47 + 48 + 49 + 50 + 51 + 52 + 53 + 54 + 55 + 56 + 57 + 58 + 59 + 60 + 61 + 62 + 63 + 64 + 65 + 66 + 67 + 68 + 69 + 70 + 71 + 72 + 73 + 74 + 75 + 76 + 77 + 78 + 79 + 80 + 81 + 82 + 83 + 84 + 85 + 86 + 87 + 88 + 89 + 90 + 91 + 92 + 93 + 94 + 95 + 96 + 97 + 98 + 99 + 100 + 101 + 102 + 103 + 104 + 105 + 106 + 107 + 108 + 109 + 110 + 111 + 112 + 113 + 114 + 115 + 116 + 117 + 118 + 119 + 120 + 121 + 122 + 123 + 124 + 125 + 126 + 127 + 128 + 129 + 130 + 131 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str desc + "CT" "YC" "YN" 80.000000 3.141594 "" + "HC" "CT" "YC" 35.000000 1.919863 "" +!entry.ANTparms.parm.atoms table str type dbl mass dbl e dbl r int element int hybrid str desc dbl polar + "YN" 14.010000 0.170000 1.824000 -1 0 "" -1.000000 + "YC" 12.010000 0.086000 1.908000 -1 0 "" -1.000000 +!entry.ANTparms.parm.bonds table str type1 str type2 dbl kb dbl r0 str desc + "YC" "YN" 600.000000 1.150000 "" + "CT" "YC" 400.000000 1.458000 "" +!entry.ANTparms.parm.torsionOrders array str + "0123" +!entry.ANTparms.parm.torsions table str type1 str type2 str type3 str type4 int type dbl kp int n dbl p0 int scee int scnb str desc + "?" "CT" "YC" "?" 0 0.0 1 0.0 1.2 2.0 "" +!entry.WAT.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg + "O" "OW" 0 1 131072 3 8 -0.834000 + "H1" "HW" 0 1 131072 1 1 0.417000 + "H2" "HW" 0 1 131072 2 1 0.417000 +!entry.WAT.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg + "O" "OW" 0 -1 0.0 + "H1" "HW" 0 -1 0.0 + "H2" "HW" 0 -1 0.0 +!entry.WAT.unit.boundbox array dbl + -1.000000 + 0.0 + 0.0 + 0.0 + 0.0 +!entry.WAT.unit.childsequence single int + 2 +!entry.WAT.unit.connect array int + 0 + 0 +!entry.WAT.unit.connectivity table int atom1x int atom2x int flags + 2 3 1 + 1 2 1 + 1 3 1 +!entry.WAT.unit.hierarchy table str abovetype int abovex str belowtype int belowx + "U" 0 "R" 1 + "R" 1 "A" 2 + "R" 1 "A" 3 + "R" 1 "A" 1 +!entry.WAT.unit.name single str + "TP3" +!entry.WAT.unit.positions table dbl x dbl y dbl z + 0.0 0.0 0.0 + 0.957200 0.0 0.0 + -0.239988 0.926627 0.0 +!entry.WAT.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x + 0 0 0 0 0 0 +!entry.WAT.unit.residues table str name int seq int childseq int startatomx str restype int imagingx + "WAT" 1 4 1 "w" 1 +!entry.WAT.unit.residuesPdbSequenceNumber array int + 0 +!entry.WAT.unit.solventcap array dbl + -1.000000 + 0.0 + 0.0 + 0.0 + 0.0 +!entry.WAT.unit.velocities table dbl x dbl y dbl z + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 diff --git a/tests/amber/fixtures/ant_residue.json b/tests/amber/fixtures/ant_residue.json new file mode 100644 index 0000000..34b3bcd --- /dev/null +++ b/tests/amber/fixtures/ant_residue.json @@ -0,0 +1,121 @@ +{ + "name": "ANT", + "atoms": [ + { + "id": 1, + "name": "N1", + "type": "YN", + "element": -1, + "charge": -0.489715 + }, + { + "id": 2, + "name": "C2", + "type": "YC", + "element": -1, + "charge": 0.38223 + }, + { + "id": 3, + "name": "C3", + "type": "CT", + "element": 6, + "charge": -0.236648 + }, + { + "id": 4, + "name": "H4", + "type": "HC", + "element": 1, + "charge": 0.114711 + }, + { + "id": 5, + "name": "H5", + "type": "HC", + "element": 1, + "charge": 0.114711 + }, + { + "id": 6, + "name": "H6", + "type": "HC", + "element": 1, + "charge": 0.114711 + } + ], + "connectivity": [ + [ + 1, + 2 + ], + [ + 2, + 3 + ], + [ + 3, + 4 + ], + [ + 3, + 5 + ], + [ + 3, + 6 + ], + [ + 2, + 1 + ], + [ + 3, + 2 + ], + [ + 4, + 3 + ], + [ + 5, + 3 + ], + [ + 6, + 3 + ] + ], + "coordinates": [ + [ + 0.314, + 1.215, + -0.429 + ], + [ + 1.223, + 0.576, + -0.198 + ], + [ + 2.399, + -0.25, + 0.102 + ], + [ + 2.688, + -0.801, + -0.783 + ], + [ + 3.217, + 0.385, + 0.414 + ], + [ + 2.159, + -0.945, + 0.896 + ] + ] +} \ No newline at end of file diff --git a/tests/amber/fixtures/ant_residue_noh.json b/tests/amber/fixtures/ant_residue_noh.json new file mode 100644 index 0000000..d5d577c --- /dev/null +++ b/tests/amber/fixtures/ant_residue_noh.json @@ -0,0 +1,100 @@ +{ + "name": "ANT", + "atoms": [ + { + "id": 1, + "name": "N1", + "type": "YN", + "element": -1, + "charge": -0.489715 + }, + { + "id": 2, + "name": "C2", + "type": "YC", + "element": -1, + "charge": 0.38223 + }, + { + "id": 3, + "name": "C3", + "type": "CT", + "element": 6, + "charge": -0.236648 + } + ], + "connectivity": [ + [ + 1, + 2 + ], + [ + 2, + 3 + ], + [ + 3, + 4 + ], + [ + 3, + 5 + ], + [ + 3, + 6 + ], + [ + 2, + 1 + ], + [ + 3, + 2 + ], + [ + 4, + 3 + ], + [ + 5, + 3 + ], + [ + 6, + 3 + ] + ], + "coordinates": [ + [ + 0.314, + 1.215, + -0.429 + ], + [ + 1.223, + 0.576, + -0.198 + ], + [ + 2.399, + -0.25, + 0.102 + ], + [ + 2.688, + -0.801, + -0.783 + ], + [ + 3.217, + 0.385, + 0.414 + ], + [ + 2.159, + -0.945, + 0.896 + ] + ] +} \ No newline at end of file diff --git a/tests/amber/test_offparser.py b/tests/amber/test_offparser.py new file mode 100644 index 0000000..177326a --- /dev/null +++ b/tests/amber/test_offparser.py @@ -0,0 +1,104 @@ +import itertools +from pathlib import Path + +import pytest + +from mdmix.amber.offparser import OFFFile, OFFSectionType +from mdmix.core.models import Residue + +from .conftest import ANT_RESIDUE, ANT_RESIDUE_NOH + + +@pytest.fixture +def off_file(off_file_path: Path) -> OFFFile: + off_file = OFFFile(off_file_path) + return off_file + + +def test_parse_off_file(off_file: OFFFile) -> None: + EXPECTED_UNITS = ["ANT", "ANTWAT20", "WAT"] + EXPECTED_SECTIONS = itertools.product(EXPECTED_UNITS, OFFSectionType) + + assert off_file.sections + for section in EXPECTED_SECTIONS: + assert section in off_file.sections + + assert all(unit in off_file.units for unit in EXPECTED_UNITS) + + +@pytest.mark.parametrize( + "res_name, expected_residue, skip_hydrogens", + [ + pytest.param("ANT", ANT_RESIDUE, False, id="ANT"), + pytest.param("ANT", ANT_RESIDUE_NOH, True, id="ANT(no hydrogens)"), + ], +) +def test_get_residue(res_name: str, expected_residue: Residue, skip_hydrogens: bool, off_file: OFFFile) -> None: + # indirectly testing also get_coords, get_connectivity and get_atoms + # TODO: implement dedicated tests later + residue = off_file.get_residue(res_name, skip_hydrogens=skip_hydrogens) + assert residue == expected_residue + + +@pytest.mark.parametrize( + "unit_name, expected_res_names, unique", + [ + pytest.param("ANT", ["ANT"], True, id="ANT"), + pytest.param("ANTWAT20", ["ANT", "WAT"], True, id="ANTWAT20"), + pytest.param("WAT", ["WAT"], True, id="WAT"), + pytest.param("ANTWAT20", ["ANT"] * 17 + ["WAT"] * 209, False, id="ANTWAT20 - no unique"), + ], +) +def test_get_residues(unit_name: str, expected_res_names: list[str], unique: bool, off_file: OFFFile) -> None: + residues = off_file.get_residues(unit_name, unique) + assert sorted(residues) == sorted(expected_res_names) + + +@pytest.mark.parametrize( + "unit_name, res_name, expected_value", + [ + pytest.param("ANT", "ANT", 1, id="single present"), + pytest.param("ANT", "WAT", 0, id="not present"), + pytest.param("ANTWAT20", "ANT", 17, id="multiple ANT"), + pytest.param("ANTWAT20", "WAT", 209, id="multiple WAT"), + ], +) +def test_get_residue_count(unit_name: str, res_name: str, expected_value: int, off_file: OFFFile) -> None: + count = off_file.get_residue_count(unit_name, res_name) + assert count == expected_value + + +@pytest.mark.parametrize( + "unit_name, res_name, atom_name, expected_value", + [ + pytest.param("ANT", "ANT", "N1", 1, id="single present"), + pytest.param("ANT", "WAT", "H1", 0, id="residue not present"), + pytest.param("ANT", "ANT", "F1", 0, id="atom not present"), + pytest.param("ANTWAT20", "ANT", "N1", 17, id="multiple ANT"), + pytest.param("ANTWAT20", "WAT", "H2", 209, id="multiple WAT"), + ], +) +def test_get_atom_count(unit_name: str, res_name: str, atom_name: str, expected_value: int, off_file: OFFFile) -> None: + count = off_file.get_atom_count(unit_name, res_name, atom_name) + assert count == expected_value + + +ANTWAT20_DIMENSIONS = (19.861128, 19.861128, 19.861128) + + +def test_get_box_dimensions(off_file: OFFFile) -> None: + # not the greatest way of doing this, but it works + assert off_file.get_box_dimensions("ANTWAT20") == ANTWAT20_DIMENSIONS + + +def test_get_box_size(off_file: OFFFile) -> None: + x, y, z = ANTWAT20_DIMENSIONS + assert off_file.get_box_size("ANTWAT20") == x * y * z + + +def test_write(off_file: OFFFile) -> None: + # indirectly testing write() + with off_file.tempfile() as filename: + with open(filename, "r") as f: + assert f.read() == off_file.data + assert not Path(filename).exists() diff --git a/tests/solvent/__init__.py b/tests/solvent/__init__.py new file mode 100644 index 0000000..e69de29 diff --git a/tests/solvent/conftest.py b/tests/solvent/conftest.py new file mode 100644 index 0000000..226ecfd --- /dev/null +++ b/tests/solvent/conftest.py @@ -0,0 +1,41 @@ +from pathlib import Path +from typing import Any, Callable, Iterable + +import pytest + +from mdmix.plugins.solvent import CreateSolventRequest, Solvent, SolventInMemoryRepository, SolventRepository +from tests.utils import load_yaml + +RepositoryFactory = Callable[[], SolventRepository] + + +FIXTURES_PATH = Path(__file__).parent / "fixtures" + +CREATE_SOLVENT_REQUEST_FILENAME = FIXTURES_PATH / "solv.yml" + +CREATE_SOLVENT_REQUEST_DATA = load_yaml(CREATE_SOLVENT_REQUEST_FILENAME) + +CREATE_SOLVENT_REQUEST = CreateSolventRequest(**CREATE_SOLVENT_REQUEST_DATA) + +BAD_CREATE_SOLVENT_REQUEST_WRONG_FILE = CreateSolventRequest(**CREATE_SOLVENT_REQUEST_DATA) +BAD_CREATE_SOLVENT_REQUEST_WRONG_FILE.solvents[0].off_file = Path("fakefile.off") + + +@pytest.fixture +def create_solv_config_data() -> dict[str, Any]: + return CREATE_SOLVENT_REQUEST_DATA + + +def get_in_memory_repository(data: Iterable[Solvent] = []) -> SolventInMemoryRepository: + return SolventInMemoryRepository(data) + + +@pytest.fixture +def in_memory_repository() -> SolventRepository: + return get_in_memory_repository() + + +@pytest.fixture(params=[get_in_memory_repository]) +def repository(request: pytest.FixtureRequest) -> SolventRepository: + factory: RepositoryFactory = request.param + return factory() diff --git a/tests/solvent/fixtures/ANTWAT20.off b/tests/solvent/fixtures/ANTWAT20.off new file mode 100644 index 0000000..9d56a86 --- /dev/null +++ b/tests/solvent/fixtures/ANTWAT20.off @@ -0,0 +1,5424 @@ +!!index array str + "ANT" + "ANTWAT20" + "ANTparms" + "WAT" +!entry.ANT.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg + "N1" "YN" 0 1 131072 1 -1 -0.489715 + "C2" "YC" 0 1 131072 2 -1 0.382230 + "C3" "CT" 0 1 131072 3 6 -0.236648 + "H4" "HC" 0 1 131072 4 1 0.114711 + "H5" "HC" 0 1 131072 5 1 0.114711 + "H6" "HC" 0 1 131072 6 1 0.114711 +!entry.ANT.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg + "N1" "YN" 0 -1 0.0 + "C2" "YC" 0 -1 0.0 + "C3" "CT" 0 -1 0.0 + "H4" "HC" 0 -1 0.0 + "H5" "HC" 0 -1 0.0 + "H6" "HC" 0 -1 0.0 +!entry.ANT.unit.boundbox array dbl + -1.000000 + 0.0 + 0.0 + 0.0 + 0.0 +!entry.ANT.unit.childsequence single int + 2 +!entry.ANT.unit.connect array int + 1 + 3 +!entry.ANT.unit.connectivity table int atom1x int atom2x int flags + 1 2 1 + 2 3 1 + 3 4 1 + 3 5 1 + 3 6 1 +!entry.ANT.unit.hierarchy table str abovetype int abovex str belowtype int belowx + "U" 0 "R" 1 + "R" 1 "A" 1 + "R" 1 "A" 2 + "R" 1 "A" 3 + "R" 1 "A" 4 + "R" 1 "A" 5 + "R" 1 "A" 6 +!entry.ANT.unit.name single str + "Acetonitrile" +!entry.ANT.unit.positions table dbl x dbl y dbl z + 0.314000 1.215000 -0.429000 + 1.223000 0.576000 -0.198000 + 2.399000 -0.250000 0.102000 + 2.688000 -0.801000 -0.783000 + 3.217000 0.385000 0.414000 + 2.159000 -0.945000 0.896000 +!entry.ANT.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x + 1 3 0 0 0 0 +!entry.ANT.unit.residues table str name int seq int childseq int startatomx str restype int imagingx + "ANT" 1 7 1 "?" 0 +!entry.ANT.unit.residuesPdbSequenceNumber array int + 0 +!entry.ANT.unit.solventcap array dbl + -1.000000 + 0.0 + 0.0 + 0.0 + 0.0 +!entry.ANT.unit.velocities table dbl x dbl y dbl z + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 +!entry.ANTWAT20.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg + "N1" "YN" 0 1 131072 1 -1 -0.489715 + "C2" "YC" 0 1 131072 2 -1 0.382230 + "C3" "CT" 0 1 131072 3 6 -0.236648 + "H4" "HC" 0 1 131072 4 1 0.114711 + "H5" "HC" 0 1 131072 5 1 0.114711 + "H6" "HC" 0 1 131072 6 1 0.114711 + "N1" "YN" 0 2 131072 1 -1 -0.489715 + "C2" "YC" 0 2 131072 2 -1 0.382230 + "C3" "CT" 0 2 131072 3 6 -0.236648 + "H4" "HC" 0 2 131072 4 1 0.114711 + "H5" "HC" 0 2 131072 5 1 0.114711 + "H6" "HC" 0 2 131072 6 1 0.114711 + "N1" "YN" 0 3 131072 1 -1 -0.489715 + "C2" "YC" 0 3 131072 2 -1 0.382230 + "C3" "CT" 0 3 131072 3 6 -0.236648 + "H4" "HC" 0 3 131072 4 1 0.114711 + "H5" "HC" 0 3 131072 5 1 0.114711 + "H6" "HC" 0 3 131072 6 1 0.114711 + "N1" "YN" 0 4 131072 1 -1 -0.489715 + "C2" "YC" 0 4 131072 2 -1 0.382230 + "C3" "CT" 0 4 131072 3 6 -0.236648 + "H4" "HC" 0 4 131072 4 1 0.114711 + "H5" "HC" 0 4 131072 5 1 0.114711 + "H6" "HC" 0 4 131072 6 1 0.114711 + "N1" "YN" 0 5 131072 1 -1 -0.489715 + "C2" "YC" 0 5 131072 2 -1 0.382230 + "C3" "CT" 0 5 131072 3 6 -0.236648 + "H4" "HC" 0 5 131072 4 1 0.114711 + "H5" "HC" 0 5 131072 5 1 0.114711 + "H6" "HC" 0 5 131072 6 1 0.114711 + "N1" "YN" 0 6 131072 1 -1 -0.489715 + "C2" "YC" 0 6 131072 2 -1 0.382230 + "C3" "CT" 0 6 131072 3 6 -0.236648 + "H4" "HC" 0 6 131072 4 1 0.114711 + "H5" "HC" 0 6 131072 5 1 0.114711 + "H6" "HC" 0 6 131072 6 1 0.114711 + "N1" "YN" 0 7 131072 1 -1 -0.489715 + "C2" "YC" 0 7 131072 2 -1 0.382230 + "C3" "CT" 0 7 131072 3 6 -0.236648 + "H4" "HC" 0 7 131072 4 1 0.114711 + "H5" "HC" 0 7 131072 5 1 0.114711 + "H6" "HC" 0 7 131072 6 1 0.114711 + "N1" "YN" 0 8 131072 1 -1 -0.489715 + "C2" "YC" 0 8 131072 2 -1 0.382230 + "C3" "CT" 0 8 131072 3 6 -0.236648 + "H4" "HC" 0 8 131072 4 1 0.114711 + "H5" "HC" 0 8 131072 5 1 0.114711 + "H6" "HC" 0 8 131072 6 1 0.114711 + "N1" "YN" 0 9 131072 1 -1 -0.489715 + "C2" "YC" 0 9 131072 2 -1 0.382230 + "C3" "CT" 0 9 131072 3 6 -0.236648 + "H4" "HC" 0 9 131072 4 1 0.114711 + "H5" "HC" 0 9 131072 5 1 0.114711 + "H6" "HC" 0 9 131072 6 1 0.114711 + "N1" "YN" 0 10 131072 1 -1 -0.489715 + "C2" "YC" 0 10 131072 2 -1 0.382230 + "C3" "CT" 0 10 131072 3 6 -0.236648 + "H4" "HC" 0 10 131072 4 1 0.114711 + "H5" "HC" 0 10 131072 5 1 0.114711 + "H6" "HC" 0 10 131072 6 1 0.114711 + "N1" "YN" 0 11 131072 1 -1 -0.489715 + "C2" "YC" 0 11 131072 2 -1 0.382230 + "C3" "CT" 0 11 131072 3 6 -0.236648 + "H4" "HC" 0 11 131072 4 1 0.114711 + "H5" "HC" 0 11 131072 5 1 0.114711 + "H6" "HC" 0 11 131072 6 1 0.114711 + "N1" "YN" 0 12 131072 1 -1 -0.489715 + "C2" "YC" 0 12 131072 2 -1 0.382230 + "C3" "CT" 0 12 131072 3 6 -0.236648 + "H4" "HC" 0 12 131072 4 1 0.114711 + "H5" "HC" 0 12 131072 5 1 0.114711 + "H6" "HC" 0 12 131072 6 1 0.114711 + "N1" "YN" 0 13 131072 1 -1 -0.489715 + "C2" "YC" 0 13 131072 2 -1 0.382230 + "C3" "CT" 0 13 131072 3 6 -0.236648 + "H4" "HC" 0 13 131072 4 1 0.114711 + "H5" "HC" 0 13 131072 5 1 0.114711 + "H6" "HC" 0 13 131072 6 1 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1 1 0.417000 + "H2" "HW" 0 222 131072 2 1 0.417000 + "O" "OW" 0 223 131072 3 8 -0.834000 + "H1" "HW" 0 223 131072 1 1 0.417000 + "H2" "HW" 0 223 131072 2 1 0.417000 + "O" "OW" 0 224 131072 3 8 -0.834000 + "H1" "HW" 0 224 131072 1 1 0.417000 + "H2" "HW" 0 224 131072 2 1 0.417000 + "O" "OW" 0 225 131072 3 8 -0.834000 + "H1" "HW" 0 225 131072 1 1 0.417000 + "H2" "HW" 0 225 131072 2 1 0.417000 + "O" "OW" 0 226 131072 3 8 -0.834000 + "H1" "HW" 0 226 131072 1 1 0.417000 + "H2" "HW" 0 226 131072 2 1 0.417000 +!entry.ANTWAT20.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg + "N1" "YN" 0 -1 0.0 + "C2" "YC" 0 -1 0.0 + "C3" "CT" 0 -1 0.0 + "H4" "HC" 0 -1 0.0 + "H5" "HC" 0 -1 0.0 + "H6" "HC" 0 -1 0.0 + "N1" "YN" 0 -1 0.0 + "C2" "YC" 0 -1 0.0 + "C3" "CT" 0 -1 0.0 + "H4" "HC" 0 -1 0.0 + "H5" "HC" 0 -1 0.0 + "H6" "HC" 0 -1 0.0 + "N1" "YN" 0 -1 0.0 + "C2" "YC" 0 -1 0.0 + "C3" "CT" 0 -1 0.0 + "H4" "HC" 0 -1 0.0 + "H5" "HC" 0 -1 0.0 + "H6" "HC" 0 -1 0.0 + "N1" "YN" 0 -1 0.0 + 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"H2" "HW" 0 -1 0.0 + "O" "OW" 0 -1 0.0 + "H1" "HW" 0 -1 0.0 + "H2" "HW" 0 -1 0.0 + "O" "OW" 0 -1 0.0 + "H1" "HW" 0 -1 0.0 + "H2" "HW" 0 -1 0.0 + "O" "OW" 0 -1 0.0 + "H1" "HW" 0 -1 0.0 + "H2" "HW" 0 -1 0.0 + "O" "OW" 0 -1 0.0 + "H1" "HW" 0 -1 0.0 + "H2" "HW" 0 -1 0.0 + "O" "OW" 0 -1 0.0 + "H1" "HW" 0 -1 0.0 + "H2" "HW" 0 -1 0.0 + "O" "OW" 0 -1 0.0 + "H1" "HW" 0 -1 0.0 + "H2" "HW" 0 -1 0.0 + "O" "OW" 0 -1 0.0 + "H1" "HW" 0 -1 0.0 + "H2" "HW" 0 -1 0.0 + "O" "OW" 0 -1 0.0 + "H1" "HW" 0 -1 0.0 + "H2" "HW" 0 -1 0.0 + "O" "OW" 0 -1 0.0 + "H1" "HW" 0 -1 0.0 + "H2" "HW" 0 -1 0.0 + "O" "OW" 0 -1 0.0 + "H1" "HW" 0 -1 0.0 + "H2" "HW" 0 -1 0.0 + "O" "OW" 0 -1 0.0 + "H1" "HW" 0 -1 0.0 + "H2" "HW" 0 -1 0.0 +!entry.ANTWAT20.unit.boundbox array dbl + 1.000000 + 1.570797 + 19.861128 + 19.861128 + 19.861128 +!entry.ANTWAT20.unit.childsequence single int + 227 +!entry.ANTWAT20.unit.connect array int + 0 + 0 +!entry.ANTWAT20.unit.connectivity table int atom1x int atom2x int flags + 3 4 1 + 3 5 1 + 3 6 1 + 2 3 1 + 1 2 1 + 9 10 1 + 9 11 1 + 9 12 1 + 8 9 1 + 7 8 1 + 15 16 1 + 15 17 1 + 15 18 1 + 14 15 1 + 13 14 1 + 21 22 1 + 21 23 1 + 21 24 1 + 20 21 1 + 19 20 1 + 27 28 1 + 27 29 1 + 27 30 1 + 26 27 1 + 25 26 1 + 33 34 1 + 33 35 1 + 33 36 1 + 32 33 1 + 31 32 1 + 39 40 1 + 39 41 1 + 39 42 1 + 38 39 1 + 37 38 1 + 45 46 1 + 45 47 1 + 45 48 1 + 44 45 1 + 43 44 1 + 51 52 1 + 51 53 1 + 51 54 1 + 50 51 1 + 49 50 1 + 57 58 1 + 57 59 1 + 57 60 1 + 56 57 1 + 55 56 1 + 63 64 1 + 63 65 1 + 63 66 1 + 62 63 1 + 61 62 1 + 69 70 1 + 69 71 1 + 69 72 1 + 68 69 1 + 67 68 1 + 75 76 1 + 75 77 1 + 75 78 1 + 74 75 1 + 73 74 1 + 81 82 1 + 81 83 1 + 81 84 1 + 80 81 1 + 79 80 1 + 87 88 1 + 87 89 1 + 87 90 1 + 86 87 1 + 85 86 1 + 93 94 1 + 93 95 1 + 93 96 1 + 92 93 1 + 91 92 1 + 99 100 1 + 99 101 1 + 99 102 1 + 98 99 1 + 97 98 1 + 103 105 1 + 103 104 1 + 104 105 1 + 106 108 1 + 106 107 1 + 107 108 1 + 109 111 1 + 109 110 1 + 110 111 1 + 112 114 1 + 112 113 1 + 113 114 1 + 115 117 1 + 115 116 1 + 116 117 1 + 118 120 1 + 118 119 1 + 119 120 1 + 121 123 1 + 121 122 1 + 122 123 1 + 124 126 1 + 124 125 1 + 125 126 1 + 127 129 1 + 127 128 1 + 128 129 1 + 130 132 1 + 130 131 1 + 131 132 1 + 133 135 1 + 133 134 1 + 134 135 1 + 136 138 1 + 136 137 1 + 137 138 1 + 139 141 1 + 139 140 1 + 140 141 1 + 142 144 1 + 142 143 1 + 143 144 1 + 145 147 1 + 145 146 1 + 146 147 1 + 148 150 1 + 148 149 1 + 149 150 1 + 151 153 1 + 151 152 1 + 152 153 1 + 154 156 1 + 154 155 1 + 155 156 1 + 157 159 1 + 157 158 1 + 158 159 1 + 160 162 1 + 160 161 1 + 161 162 1 + 163 165 1 + 163 164 1 + 164 165 1 + 166 168 1 + 166 167 1 + 167 168 1 + 169 171 1 + 169 170 1 + 170 171 1 + 172 174 1 + 172 173 1 + 173 174 1 + 175 177 1 + 175 176 1 + 176 177 1 + 178 180 1 + 178 179 1 + 179 180 1 + 181 183 1 + 181 182 1 + 182 183 1 + 184 186 1 + 184 185 1 + 185 186 1 + 187 189 1 + 187 188 1 + 188 189 1 + 190 192 1 + 190 191 1 + 191 192 1 + 193 195 1 + 193 194 1 + 194 195 1 + 196 198 1 + 196 197 1 + 197 198 1 + 199 201 1 + 199 200 1 + 200 201 1 + 202 204 1 + 202 203 1 + 203 204 1 + 205 207 1 + 205 206 1 + 206 207 1 + 208 210 1 + 208 209 1 + 209 210 1 + 211 213 1 + 211 212 1 + 212 213 1 + 214 216 1 + 214 215 1 + 215 216 1 + 217 219 1 + 217 218 1 + 218 219 1 + 220 222 1 + 220 221 1 + 221 222 1 + 223 225 1 + 223 224 1 + 224 225 1 + 226 228 1 + 226 227 1 + 227 228 1 + 229 231 1 + 229 230 1 + 230 231 1 + 232 234 1 + 232 233 1 + 233 234 1 + 235 237 1 + 235 236 1 + 236 237 1 + 238 240 1 + 238 239 1 + 239 240 1 + 241 243 1 + 241 242 1 + 242 243 1 + 244 246 1 + 244 245 1 + 245 246 1 + 247 249 1 + 247 248 1 + 248 249 1 + 250 252 1 + 250 251 1 + 251 252 1 + 253 255 1 + 253 254 1 + 254 255 1 + 256 258 1 + 256 257 1 + 257 258 1 + 259 261 1 + 259 260 1 + 260 261 1 + 262 264 1 + 262 263 1 + 263 264 1 + 265 267 1 + 265 266 1 + 266 267 1 + 268 270 1 + 268 269 1 + 269 270 1 + 271 273 1 + 271 272 1 + 272 273 1 + 274 276 1 + 274 275 1 + 275 276 1 + 277 279 1 + 277 278 1 + 278 279 1 + 280 282 1 + 280 281 1 + 281 282 1 + 283 285 1 + 283 284 1 + 284 285 1 + 286 288 1 + 286 287 1 + 287 288 1 + 289 291 1 + 289 290 1 + 290 291 1 + 292 294 1 + 292 293 1 + 293 294 1 + 295 297 1 + 295 296 1 + 296 297 1 + 298 300 1 + 298 299 1 + 299 300 1 + 301 303 1 + 301 302 1 + 302 303 1 + 304 306 1 + 304 305 1 + 305 306 1 + 307 309 1 + 307 308 1 + 308 309 1 + 310 312 1 + 310 311 1 + 311 312 1 + 313 315 1 + 313 314 1 + 314 315 1 + 316 318 1 + 316 317 1 + 317 318 1 + 319 321 1 + 319 320 1 + 320 321 1 + 322 324 1 + 322 323 1 + 323 324 1 + 325 327 1 + 325 326 1 + 326 327 1 + 328 330 1 + 328 329 1 + 329 330 1 + 331 333 1 + 331 332 1 + 332 333 1 + 334 336 1 + 334 335 1 + 335 336 1 + 337 339 1 + 337 338 1 + 338 339 1 + 340 342 1 + 340 341 1 + 341 342 1 + 343 345 1 + 343 344 1 + 344 345 1 + 346 348 1 + 346 347 1 + 347 348 1 + 349 351 1 + 349 350 1 + 350 351 1 + 352 354 1 + 352 353 1 + 353 354 1 + 355 357 1 + 355 356 1 + 356 357 1 + 358 360 1 + 358 359 1 + 359 360 1 + 361 363 1 + 361 362 1 + 362 363 1 + 364 366 1 + 364 365 1 + 365 366 1 + 367 369 1 + 367 368 1 + 368 369 1 + 370 372 1 + 370 371 1 + 371 372 1 + 373 375 1 + 373 374 1 + 374 375 1 + 376 378 1 + 376 377 1 + 377 378 1 + 379 381 1 + 379 380 1 + 380 381 1 + 382 384 1 + 382 383 1 + 383 384 1 + 385 387 1 + 385 386 1 + 386 387 1 + 388 390 1 + 388 389 1 + 389 390 1 + 391 393 1 + 391 392 1 + 392 393 1 + 394 396 1 + 394 395 1 + 395 396 1 + 397 399 1 + 397 398 1 + 398 399 1 + 400 402 1 + 400 401 1 + 401 402 1 + 403 405 1 + 403 404 1 + 404 405 1 + 406 408 1 + 406 407 1 + 407 408 1 + 409 411 1 + 409 410 1 + 410 411 1 + 412 414 1 + 412 413 1 + 413 414 1 + 415 417 1 + 415 416 1 + 416 417 1 + 418 420 1 + 418 419 1 + 419 420 1 + 421 423 1 + 421 422 1 + 422 423 1 + 424 426 1 + 424 425 1 + 425 426 1 + 427 429 1 + 427 428 1 + 428 429 1 + 430 432 1 + 430 431 1 + 431 432 1 + 433 435 1 + 433 434 1 + 434 435 1 + 436 438 1 + 436 437 1 + 437 438 1 + 439 441 1 + 439 440 1 + 440 441 1 + 442 444 1 + 442 443 1 + 443 444 1 + 445 447 1 + 445 446 1 + 446 447 1 + 448 450 1 + 448 449 1 + 449 450 1 + 451 453 1 + 451 452 1 + 452 453 1 + 454 456 1 + 454 455 1 + 455 456 1 + 457 459 1 + 457 458 1 + 458 459 1 + 460 462 1 + 460 461 1 + 461 462 1 + 463 465 1 + 463 464 1 + 464 465 1 + 466 468 1 + 466 467 1 + 467 468 1 + 469 471 1 + 469 470 1 + 470 471 1 + 472 474 1 + 472 473 1 + 473 474 1 + 475 477 1 + 475 476 1 + 476 477 1 + 478 480 1 + 478 479 1 + 479 480 1 + 481 483 1 + 481 482 1 + 482 483 1 + 484 486 1 + 484 485 1 + 485 486 1 + 487 489 1 + 487 488 1 + 488 489 1 + 490 492 1 + 490 491 1 + 491 492 1 + 493 495 1 + 493 494 1 + 494 495 1 + 496 498 1 + 496 497 1 + 497 498 1 + 499 501 1 + 499 500 1 + 500 501 1 + 502 504 1 + 502 503 1 + 503 504 1 + 505 507 1 + 505 506 1 + 506 507 1 + 508 510 1 + 508 509 1 + 509 510 1 + 511 513 1 + 511 512 1 + 512 513 1 + 514 516 1 + 514 515 1 + 515 516 1 + 517 519 1 + 517 518 1 + 518 519 1 + 520 522 1 + 520 521 1 + 521 522 1 + 523 525 1 + 523 524 1 + 524 525 1 + 526 528 1 + 526 527 1 + 527 528 1 + 529 531 1 + 529 530 1 + 530 531 1 + 532 534 1 + 532 533 1 + 533 534 1 + 535 537 1 + 535 536 1 + 536 537 1 + 538 540 1 + 538 539 1 + 539 540 1 + 541 543 1 + 541 542 1 + 542 543 1 + 544 546 1 + 544 545 1 + 545 546 1 + 547 549 1 + 547 548 1 + 548 549 1 + 550 552 1 + 550 551 1 + 551 552 1 + 553 555 1 + 553 554 1 + 554 555 1 + 556 558 1 + 556 557 1 + 557 558 1 + 559 561 1 + 559 560 1 + 560 561 1 + 562 564 1 + 562 563 1 + 563 564 1 + 565 567 1 + 565 566 1 + 566 567 1 + 568 570 1 + 568 569 1 + 569 570 1 + 571 573 1 + 571 572 1 + 572 573 1 + 574 576 1 + 574 575 1 + 575 576 1 + 577 579 1 + 577 578 1 + 578 579 1 + 580 582 1 + 580 581 1 + 581 582 1 + 583 585 1 + 583 584 1 + 584 585 1 + 586 588 1 + 586 587 1 + 587 588 1 + 589 591 1 + 589 590 1 + 590 591 1 + 592 594 1 + 592 593 1 + 593 594 1 + 595 597 1 + 595 596 1 + 596 597 1 + 598 600 1 + 598 599 1 + 599 600 1 + 601 603 1 + 601 602 1 + 602 603 1 + 604 606 1 + 604 605 1 + 605 606 1 + 607 609 1 + 607 608 1 + 608 609 1 + 610 612 1 + 610 611 1 + 611 612 1 + 613 615 1 + 613 614 1 + 614 615 1 + 616 618 1 + 616 617 1 + 617 618 1 + 619 621 1 + 619 620 1 + 620 621 1 + 622 624 1 + 622 623 1 + 623 624 1 + 625 627 1 + 625 626 1 + 626 627 1 + 628 630 1 + 628 629 1 + 629 630 1 + 631 633 1 + 631 632 1 + 632 633 1 + 634 636 1 + 634 635 1 + 635 636 1 + 637 639 1 + 637 638 1 + 638 639 1 + 640 642 1 + 640 641 1 + 641 642 1 + 643 645 1 + 643 644 1 + 644 645 1 + 646 648 1 + 646 647 1 + 647 648 1 + 649 651 1 + 649 650 1 + 650 651 1 + 652 654 1 + 652 653 1 + 653 654 1 + 655 657 1 + 655 656 1 + 656 657 1 + 658 660 1 + 658 659 1 + 659 660 1 + 661 663 1 + 661 662 1 + 662 663 1 + 664 666 1 + 664 665 1 + 665 666 1 + 667 669 1 + 667 668 1 + 668 669 1 + 670 672 1 + 670 671 1 + 671 672 1 + 673 675 1 + 673 674 1 + 674 675 1 + 676 678 1 + 676 677 1 + 677 678 1 + 679 681 1 + 679 680 1 + 680 681 1 + 682 684 1 + 682 683 1 + 683 684 1 + 685 687 1 + 685 686 1 + 686 687 1 + 688 690 1 + 688 689 1 + 689 690 1 + 691 693 1 + 691 692 1 + 692 693 1 + 694 696 1 + 694 695 1 + 695 696 1 + 697 699 1 + 697 698 1 + 698 699 1 + 700 702 1 + 700 701 1 + 701 702 1 + 703 705 1 + 703 704 1 + 704 705 1 + 706 708 1 + 706 707 1 + 707 708 1 + 709 711 1 + 709 710 1 + 710 711 1 + 712 714 1 + 712 713 1 + 713 714 1 + 715 717 1 + 715 716 1 + 716 717 1 + 718 720 1 + 718 719 1 + 719 720 1 + 721 723 1 + 721 722 1 + 722 723 1 + 724 726 1 + 724 725 1 + 725 726 1 + 727 729 1 + 727 728 1 + 728 729 1 +!entry.ANTWAT20.unit.hierarchy table str abovetype int abovex str belowtype int belowx + "U" 0 "R" 1 + "R" 1 "A" 6 + "R" 1 "A" 5 + "R" 1 "A" 4 + "R" 1 "A" 3 + "R" 1 "A" 2 + "R" 1 "A" 1 + "U" 0 "R" 2 + "R" 2 "A" 12 + "R" 2 "A" 11 + "R" 2 "A" 10 + "R" 2 "A" 9 + "R" 2 "A" 8 + "R" 2 "A" 7 + "U" 0 "R" 3 + "R" 3 "A" 18 + "R" 3 "A" 17 + "R" 3 "A" 16 + "R" 3 "A" 15 + "R" 3 "A" 14 + "R" 3 "A" 13 + "U" 0 "R" 4 + "R" 4 "A" 24 + "R" 4 "A" 23 + "R" 4 "A" 22 + "R" 4 "A" 21 + "R" 4 "A" 20 + "R" 4 "A" 19 + "U" 0 "R" 5 + "R" 5 "A" 30 + "R" 5 "A" 29 + "R" 5 "A" 28 + "R" 5 "A" 27 + "R" 5 "A" 26 + "R" 5 "A" 25 + "U" 0 "R" 6 + "R" 6 "A" 36 + "R" 6 "A" 35 + "R" 6 "A" 34 + "R" 6 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"R" 219 + "R" 219 "A" 706 + "R" 219 "A" 708 + "R" 219 "A" 707 + "U" 0 "R" 220 + "R" 220 "A" 709 + "R" 220 "A" 711 + "R" 220 "A" 710 + "U" 0 "R" 221 + "R" 221 "A" 712 + "R" 221 "A" 714 + "R" 221 "A" 713 + "U" 0 "R" 222 + "R" 222 "A" 715 + "R" 222 "A" 717 + "R" 222 "A" 716 + "U" 0 "R" 223 + "R" 223 "A" 718 + "R" 223 "A" 720 + "R" 223 "A" 719 + "U" 0 "R" 224 + "R" 224 "A" 721 + "R" 224 "A" 723 + "R" 224 "A" 722 + "U" 0 "R" 225 + "R" 225 "A" 724 + "R" 225 "A" 726 + "R" 225 "A" 725 + "U" 0 "R" 226 + "R" 226 "A" 727 + "R" 226 "A" 729 + "R" 226 "A" 728 +!entry.ANTWAT20.unit.name single str + "" +!entry.ANTWAT20.unit.positions table dbl x dbl y dbl z + 6.287449 2.630904 7.541785 + 7.034449 3.444904 7.092785 + 7.920449 4.411904 6.528785 + 8.430449 3.964904 5.675785 + 7.363449 5.289904 6.200785 + 8.658449 4.691904 7.279785 + 5.517449 -4.632096 7.709785 + 4.549449 -5.289096 7.862785 + 3.360449 -6.060096 8.041785 + 2.750449 -5.750096 8.890785 + 2.850449 -6.147096 7.082785 + 3.808449 -7.029096 8.263785 + 5.968449 2.196904 3.878785 + 6.091449 1.057904 3.627785 + 6.258449 -0.392096 3.418785 + 6.172449 -0.989096 4.326785 + 5.478449 -0.749096 2.746785 + 7.271449 -0.459096 3.023785 + 7.318449 7.623904 1.161785 + 8.446449 7.810904 1.352785 + 9.854449 8.249904 1.520785 + 10.346449 7.639904 0.762785 + 9.907449 9.331904 1.402785 + 10.214449 7.984904 2.514785 + 6.499449 -7.029096 -9.712215 + 7.557449 -6.977096 -9.238215 + 8.838449 -6.853096 -8.616215 + 8.617449 -7.038096 -7.565215 + 9.422449 -7.720096 -8.925215 + 9.314449 -5.876096 -8.700215 + -4.560551 -8.447096 -3.222215 + -5.612551 -8.174096 -3.083215 + -7.056551 -7.887096 -2.993215 + -7.362551 -8.362096 -3.924215 + -7.439551 -8.404096 -2.113215 + -7.385551 -6.858096 -3.135215 + 2.443449 3.415904 9.284785 + 3.214449 4.221904 9.129785 + 4.173449 5.283904 9.074785 + 3.662449 6.224904 8.870785 + 4.896449 5.355904 9.887785 + 4.699449 5.244904 8.120785 + -7.103551 8.041904 -5.176215 + -6.820551 7.214904 -4.434215 + -6.442551 6.148904 -3.520215 + -5.379551 6.275904 -3.315215 + -7.021551 6.243904 -2.601215 + -6.582551 5.179904 -3.999215 + -5.143551 5.624904 -7.075215 + -5.120551 6.241904 -8.041215 + -5.187551 7.136904 -9.176215 + -4.509551 6.858904 -9.983215 + -6.173551 7.071904 -9.634215 + -5.004551 8.140904 -8.793215 + -7.787551 3.719904 2.646785 + -8.079551 4.306904 3.650785 + -8.343551 5.075904 4.828785 + -9.059551 4.532904 5.444785 + -7.453551 5.280904 5.423785 + -8.838551 6.005904 4.548785 + -8.716551 -3.219096 -7.377215 + -9.096551 -2.226096 -6.932215 + -9.435551 -0.965096 -6.200215 + -10.466551 -0.675096 -6.407215 + -9.212551 -0.932096 -5.133215 + -8.761551 -0.249096 -6.670215 + 4.339449 -0.504096 8.106785 + 3.821449 0.175904 7.311785 + 3.183449 1.042904 6.321785 + 3.541449 2.071904 6.357785 + 3.472449 0.625904 5.356785 + 2.100449 1.008904 6.443785 + 6.017449 1.730904 -6.935215 + 5.013449 1.420904 -7.368215 + 3.752449 1.071904 -7.997215 + 3.942449 0.610904 -8.966215 + 3.115449 0.509904 -7.313215 + 3.258449 2.006904 -8.259215 + 2.212449 -3.267096 5.803785 + 1.598449 -2.559096 6.452785 + 0.850449 -1.675096 7.322785 + 0.009449 -2.208096 7.764785 + 1.552449 -1.467096 8.129785 + 0.546449 -0.745096 6.840785 + 2.650449 -2.906096 -8.655215 + 3.630449 -3.545096 -8.553215 + 4.817449 -4.357096 -8.429215 + 5.178449 -4.264096 -7.405215 + 4.539449 -5.390096 -8.636215 + 5.468449 -3.923096 -9.189215 + 3.010449 -6.977096 -6.543215 + 1.901449 -6.736096 -6.798215 + 0.502449 -6.546096 -7.170215 + 0.534449 -6.493096 -8.259215 + -0.177551 -7.333096 -6.845215 + 0.079449 -5.648096 -6.721215 + 0.706449 10.259904 -9.890215 + 0.932449 9.107904 -9.742215 + 1.246449 7.676904 -9.599215 + 0.670449 7.035904 -10.266215 + 2.318449 7.634904 -9.788215 + 1.054449 7.410904 -8.559215 + 2.665449 2.101904 2.855785 + 3.189449 1.925904 2.074785 + 2.904449 2.992904 3.108785 + 9.703449 -3.756096 4.944785 + 10.443449 -4.299096 4.673785 + 8.973449 -4.370096 5.027785 + -5.809551 -0.663096 1.113785 + -5.570551 -1.590096 1.104785 + 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3.270449 -7.639096 -1.138215 + 3.474449 -7.725096 -0.207215 + 2.371449 -7.957096 -1.217215 + 1.185449 5.294904 5.339785 + 0.642449 5.053904 4.589785 + 2.034449 4.891904 5.159785 + -0.280551 -3.233096 -2.805215 + -0.490551 -2.994096 -3.708215 + 0.297449 -2.532096 -2.501215 + 2.762449 7.411904 -0.186215 + 2.687449 8.128904 0.442785 + 3.565449 6.954904 0.064785 + 3.957449 -8.204096 3.844785 + 4.043449 -7.266096 3.674785 + 3.097449 -8.294096 4.257785 + -3.199551 8.800904 6.649785 + -3.952551 9.038904 7.190785 + -2.618551 9.558904 6.701785 + -7.658551 -4.154096 -3.854215 + -8.307551 -4.458096 -4.489215 + -6.819551 -4.246096 -4.305215 + -3.842551 -0.282096 -0.920215 + -4.787551 -0.414096 -0.848215 + -3.734551 0.668904 -0.940215 + 10.216449 5.070904 -5.038215 + 9.410449 4.635904 -5.315215 + 9.956449 5.600904 -4.284215 + -0.395551 -3.577096 -9.811215 + 0.480449 -3.371096 -9.483215 + -0.966551 -3.470096 -9.050215 + 8.242449 -0.705096 -2.356215 + 9.094449 -0.271096 -2.399215 + 7.706449 -0.245096 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130 + "WAT" 28 4 133 "w" 133 + "WAT" 29 4 136 "w" 136 + "WAT" 30 4 139 "w" 139 + "WAT" 31 4 142 "w" 142 + "WAT" 32 4 145 "w" 145 + "WAT" 33 4 148 "w" 148 + "WAT" 34 4 151 "w" 151 + "WAT" 35 4 154 "w" 154 + "WAT" 36 4 157 "w" 157 + "WAT" 37 4 160 "w" 160 + "WAT" 38 4 163 "w" 163 + "WAT" 39 4 166 "w" 166 + "WAT" 40 4 169 "w" 169 + "WAT" 41 4 172 "w" 172 + "WAT" 42 4 175 "w" 175 + "WAT" 43 4 178 "w" 178 + "WAT" 44 4 181 "w" 181 + "WAT" 45 4 184 "w" 184 + "WAT" 46 4 187 "w" 187 + "WAT" 47 4 190 "w" 190 + "WAT" 48 4 193 "w" 193 + "WAT" 49 4 196 "w" 196 + "WAT" 50 4 199 "w" 199 + "WAT" 51 4 202 "w" 202 + "WAT" 52 4 205 "w" 205 + "WAT" 53 4 208 "w" 208 + "WAT" 54 4 211 "w" 211 + "WAT" 55 4 214 "w" 214 + "WAT" 56 4 217 "w" 217 + "WAT" 57 4 220 "w" 220 + "WAT" 58 4 223 "w" 223 + "WAT" 59 4 226 "w" 226 + "WAT" 60 4 229 "w" 229 + "WAT" 61 4 232 "w" 232 + "WAT" 62 4 235 "w" 235 + "WAT" 63 4 238 "w" 238 + "WAT" 64 4 241 "w" 241 + "WAT" 65 4 244 "w" 244 + "WAT" 66 4 247 "w" 247 + "WAT" 67 4 250 "w" 250 + "WAT" 68 4 253 "w" 253 + "WAT" 69 4 256 "w" 256 + "WAT" 70 4 259 "w" 259 + "WAT" 71 4 262 "w" 262 + "WAT" 72 4 265 "w" 265 + "WAT" 73 4 268 "w" 268 + "WAT" 74 4 271 "w" 271 + "WAT" 75 4 274 "w" 274 + "WAT" 76 4 277 "w" 277 + "WAT" 77 4 280 "w" 280 + "WAT" 78 4 283 "w" 283 + "WAT" 79 4 286 "w" 286 + "WAT" 80 4 289 "w" 289 + "WAT" 81 4 292 "w" 292 + "WAT" 82 4 295 "w" 295 + "WAT" 83 4 298 "w" 298 + "WAT" 84 4 301 "w" 301 + "WAT" 85 4 304 "w" 304 + "WAT" 86 4 307 "w" 307 + "WAT" 87 4 310 "w" 310 + "WAT" 88 4 313 "w" 313 + "WAT" 89 4 316 "w" 316 + "WAT" 90 4 319 "w" 319 + "WAT" 91 4 322 "w" 322 + "WAT" 92 4 325 "w" 325 + "WAT" 93 4 328 "w" 328 + "WAT" 94 4 331 "w" 331 + "WAT" 95 4 334 "w" 334 + "WAT" 96 4 337 "w" 337 + "WAT" 97 4 340 "w" 340 + "WAT" 98 4 343 "w" 343 + "WAT" 99 4 346 "w" 346 + "WAT" 100 4 349 "w" 349 + "WAT" 101 4 352 "w" 352 + "WAT" 102 4 355 "w" 355 + "WAT" 103 4 358 "w" 358 + "WAT" 104 4 361 "w" 361 + "WAT" 105 4 364 "w" 364 + "WAT" 106 4 367 "w" 367 + "WAT" 107 4 370 "w" 370 + "WAT" 108 4 373 "w" 373 + "WAT" 109 4 376 "w" 376 + "WAT" 110 4 379 "w" 379 + "WAT" 111 4 382 "w" 382 + "WAT" 112 4 385 "w" 385 + "WAT" 113 4 388 "w" 388 + "WAT" 114 4 391 "w" 391 + "WAT" 115 4 394 "w" 394 + "WAT" 116 4 397 "w" 397 + "WAT" 117 4 400 "w" 400 + "WAT" 118 4 403 "w" 403 + "WAT" 119 4 406 "w" 406 + "WAT" 120 4 409 "w" 409 + "WAT" 121 4 412 "w" 412 + "WAT" 122 4 415 "w" 415 + "WAT" 123 4 418 "w" 418 + "WAT" 124 4 421 "w" 421 + "WAT" 125 4 424 "w" 424 + "WAT" 126 4 427 "w" 427 + "WAT" 127 4 430 "w" 430 + "WAT" 128 4 433 "w" 433 + "WAT" 129 4 436 "w" 436 + "WAT" 130 4 439 "w" 439 + "WAT" 131 4 442 "w" 442 + "WAT" 132 4 445 "w" 445 + "WAT" 133 4 448 "w" 448 + "WAT" 134 4 451 "w" 451 + "WAT" 135 4 454 "w" 454 + "WAT" 136 4 457 "w" 457 + "WAT" 137 4 460 "w" 460 + "WAT" 138 4 463 "w" 463 + "WAT" 139 4 466 "w" 466 + "WAT" 140 4 469 "w" 469 + "WAT" 141 4 472 "w" 472 + "WAT" 142 4 475 "w" 475 + "WAT" 143 4 478 "w" 478 + "WAT" 144 4 481 "w" 481 + "WAT" 145 4 484 "w" 484 + "WAT" 146 4 487 "w" 487 + "WAT" 147 4 490 "w" 490 + "WAT" 148 4 493 "w" 493 + "WAT" 149 4 496 "w" 496 + "WAT" 150 4 499 "w" 499 + "WAT" 151 4 502 "w" 502 + "WAT" 152 4 505 "w" 505 + "WAT" 153 4 508 "w" 508 + "WAT" 154 4 511 "w" 511 + "WAT" 155 4 514 "w" 514 + "WAT" 156 4 517 "w" 517 + "WAT" 157 4 520 "w" 520 + "WAT" 158 4 523 "w" 523 + "WAT" 159 4 526 "w" 526 + "WAT" 160 4 529 "w" 529 + "WAT" 161 4 532 "w" 532 + "WAT" 162 4 535 "w" 535 + "WAT" 163 4 538 "w" 538 + "WAT" 164 4 541 "w" 541 + "WAT" 165 4 544 "w" 544 + "WAT" 166 4 547 "w" 547 + "WAT" 167 4 550 "w" 550 + "WAT" 168 4 553 "w" 553 + "WAT" 169 4 556 "w" 556 + "WAT" 170 4 559 "w" 559 + "WAT" 171 4 562 "w" 562 + "WAT" 172 4 565 "w" 565 + "WAT" 173 4 568 "w" 568 + "WAT" 174 4 571 "w" 571 + "WAT" 175 4 574 "w" 574 + "WAT" 176 4 577 "w" 577 + "WAT" 177 4 580 "w" 580 + "WAT" 178 4 583 "w" 583 + "WAT" 179 4 586 "w" 586 + "WAT" 180 4 589 "w" 589 + "WAT" 181 4 592 "w" 592 + "WAT" 182 4 595 "w" 595 + "WAT" 183 4 598 "w" 598 + "WAT" 184 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715 + "WAT" 223 4 718 "w" 718 + "WAT" 224 4 721 "w" 721 + "WAT" 225 4 724 "w" 724 + "WAT" 226 4 727 "w" 727 +!entry.ANTWAT20.unit.residuesPdbSequenceNumber array int + 1 + 2 + 3 + 4 + 5 + 6 + 7 + 8 + 9 + 10 + 11 + 12 + 13 + 14 + 15 + 16 + 17 + 18 + 19 + 20 + 21 + 22 + 23 + 24 + 25 + 26 + 27 + 28 + 29 + 30 + 31 + 32 + 33 + 34 + 35 + 36 + 37 + 38 + 39 + 40 + 41 + 42 + 43 + 44 + 45 + 46 + 47 + 48 + 49 + 50 + 51 + 52 + 53 + 54 + 55 + 56 + 57 + 58 + 59 + 60 + 61 + 62 + 63 + 64 + 65 + 66 + 67 + 68 + 69 + 70 + 71 + 72 + 73 + 74 + 75 + 76 + 77 + 78 + 79 + 80 + 81 + 82 + 83 + 84 + 85 + 86 + 87 + 88 + 89 + 90 + 91 + 92 + 93 + 94 + 95 + 96 + 97 + 98 + 99 + 100 + 101 + 102 + 103 + 104 + 105 + 106 + 107 + 108 + 109 + 110 + 111 + 112 + 113 + 114 + 115 + 116 + 117 + 118 + 119 + 120 + 121 + 122 + 123 + 124 + 125 + 126 + 127 + 128 + 129 + 130 + 131 + 132 + 133 + 134 + 135 + 136 + 137 + 138 + 139 + 140 + 141 + 142 + 143 + 144 + 145 + 146 + 147 + 148 + 149 + 150 + 151 + 152 + 153 + 154 + 155 + 156 + 157 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int element int hybrid str desc dbl polar + "YN" 14.010000 0.170000 1.824000 -1 0 "" -1.000000 + "YC" 12.010000 0.086000 1.908000 -1 0 "" -1.000000 +!entry.ANTparms.parm.bonds table str type1 str type2 dbl kb dbl r0 str desc + "YC" "YN" 600.000000 1.150000 "" + "CT" "YC" 400.000000 1.458000 "" +!entry.ANTparms.parm.torsionOrders array str + "0123" +!entry.ANTparms.parm.torsions table str type1 str type2 str type3 str type4 int type dbl kp int n dbl p0 int scee int scnb str desc + "?" "CT" "YC" "?" 0 0.0 1 0.0 1.2 2.0 "" +!entry.WAT.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg + "O" "OW" 0 1 131072 3 8 -0.834000 + "H1" "HW" 0 1 131072 1 1 0.417000 + "H2" "HW" 0 1 131072 2 1 0.417000 +!entry.WAT.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg + "O" "OW" 0 -1 0.0 + "H1" "HW" 0 -1 0.0 + "H2" "HW" 0 -1 0.0 +!entry.WAT.unit.boundbox array dbl + -1.000000 + 0.0 + 0.0 + 0.0 + 0.0 +!entry.WAT.unit.childsequence single int + 2 +!entry.WAT.unit.connect array int + 0 + 0 +!entry.WAT.unit.connectivity table int atom1x int atom2x int flags + 2 3 1 + 1 2 1 + 1 3 1 +!entry.WAT.unit.hierarchy table str abovetype int abovex str belowtype int belowx + "U" 0 "R" 1 + "R" 1 "A" 2 + "R" 1 "A" 3 + "R" 1 "A" 1 +!entry.WAT.unit.name single str + "TP3" +!entry.WAT.unit.positions table dbl x dbl y dbl z + 0.0 0.0 0.0 + 0.957200 0.0 0.0 + -0.239988 0.926627 0.0 +!entry.WAT.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x + 0 0 0 0 0 0 +!entry.WAT.unit.residues table str name int seq int childseq int startatomx str restype int imagingx + "WAT" 1 4 1 "w" 1 +!entry.WAT.unit.residuesPdbSequenceNumber array int + 0 +!entry.WAT.unit.solventcap array dbl + -1.000000 + 0.0 + 0.0 + 0.0 + 0.0 +!entry.WAT.unit.velocities table dbl x dbl y dbl z + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 diff --git a/tests/solvent/fixtures/solv.yml b/tests/solvent/fixtures/solv.yml new file mode 100644 index 0000000..aebd93c --- /dev/null +++ b/tests/solvent/fixtures/solv.yml @@ -0,0 +1,17 @@ +solvents: + - name: ANT + description: Acetonitrile 20% mixture + off_file: tests/solvent/fixtures/ANTWAT20.off + box_unit: ANTWAT20 + water_model: TIP3P + probes: + - name: WAT + mask: WAT@O + types: [Wat] + - name: N + mask: ANT@N1 + types: [Acc] + - name: C + mask: ANT@C3 + types: [Hyd] + frcmods: [] diff --git a/tests/solvent/test_models.py b/tests/solvent/test_models.py new file mode 100644 index 0000000..18a21e1 --- /dev/null +++ b/tests/solvent/test_models.py @@ -0,0 +1,8 @@ +from typing import Any + +from mdmix.plugins.solvent.models import CreateSolventRequest + + +def test_parse_create_solvent_request(create_solv_config_data: dict[str, Any]) -> None: + parsed = CreateSolventRequest(**create_solv_config_data) + assert len(parsed.solvents) > 0 diff --git a/tests/solvent/test_plugin.py b/tests/solvent/test_plugin.py new file mode 100644 index 0000000..98dfdd9 --- /dev/null +++ b/tests/solvent/test_plugin.py @@ -0,0 +1,6 @@ +from mdmix.core.plugin import Plugin +from mdmix.plugins import solvent + + +def test_solvent_plugin_is_a_plugin() -> None: + assert isinstance(solvent, Plugin) diff --git a/tests/solvent/test_service.py b/tests/solvent/test_service.py new file mode 100644 index 0000000..72de821 --- /dev/null +++ b/tests/solvent/test_service.py @@ -0,0 +1,49 @@ +import pytest + +from mdmix.plugins.solvent import CreateSolventRequest, SolventException, SolventRepository, SolventService + +from .conftest import ( + BAD_CREATE_SOLVENT_REQUEST_WRONG_FILE, + CREATE_SOLVENT_REQUEST, +) + + +@pytest.mark.parametrize( + "create_request", + [pytest.param(CREATE_SOLVENT_REQUEST)], + # more to be added, so we can test different situations +) +def test_create_solvent(create_request: CreateSolventRequest, repository: SolventRepository) -> None: + service = SolventService(repository) + response = service.create(create_request) + assert response.ids + + +@pytest.mark.parametrize( + "ignore_errors", + [ + pytest.param(True, id="ignore errors"), + pytest.param(False, id="raise errors"), + ], +) +@pytest.mark.parametrize( + "create_request, exception", + [ + pytest.param(BAD_CREATE_SOLVENT_REQUEST_WRONG_FILE, SolventException), + # TODO: add more failure modes + ], +) +def test_create_solvent_failure( + ignore_errors: bool, + create_request: CreateSolventRequest, + exception: type[Exception], + repository: SolventRepository, +) -> None: + service = SolventService(repository) + create_request.ignore_errors = ignore_errors + if ignore_errors: + response = service.create(create_request) + assert len(response.ids) == 0 + else: + with pytest.raises(exception): + service.create(create_request) diff --git a/tests/test_dummy.py b/tests/test_dummy.py deleted file mode 100644 index 32dc8f7..0000000 --- a/tests/test_dummy.py +++ /dev/null @@ -1,4 +0,0 @@ -# just a dummy test - -def test_all_ok() -> None: - assert True \ No newline at end of file diff --git a/tests/utils.py b/tests/utils.py new file mode 100644 index 0000000..dbc3c4e --- /dev/null +++ b/tests/utils.py @@ -0,0 +1,17 @@ +import json +from pathlib import Path +from typing import Any + +import yaml + + +def load_yaml(path: Path) -> dict[str, Any]: + with open(path, "r") as f: + data: dict[str, Any] = yaml.full_load(f) + return data + + +def load_json(path: Path) -> dict[str, Any]: + with open(path, "r") as f: + data: dict[str, Any] = json.load(f) + return data