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Commit 84cd4d4c authored by Akdel's avatar Akdel
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Merge branches 'doc' and 'master' of https://git.wur.nl/durai001/caretta 

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test_data/Antifreeze/1msi.atm 0 → 100755
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ATOM 1 N ALA B 0 12.921 10.334 -10.386 1.00 45.87
ATOM 2 CA ALA B 0 13.784 9.215 -10.683 1.00 45.84
ATOM 3 C ALA B 0 13.579 8.233 -9.530 1.00 45.36
ATOM 4 O ALA B 0 12.403 7.961 -9.239 1.00 47.11
ATOM 5 CB ALA B 0 15.259 9.671 -10.770 1.00 46.09
ATOM 6 N ALA B 1 14.544 7.742 -8.753 1.00 43.72
ATOM 7 CA ALA B 1 14.306 6.666 -7.807 1.00 41.64
ATOM 8 C ALA B 1 13.521 6.868 -6.499 1.00 39.88
ATOM 9 O ALA B 1 13.942 6.417 -5.422 1.00 40.27
ATOM 10 CB ALA B 1 15.682 6.058 -7.526 1.00 42.68
ATOM 11 N GLN B 2 12.325 7.474 -6.552 1.00 36.44
ATOM 12 CA GLN B 2 11.471 7.610 -5.384 1.00 33.56
ATOM 13 C GLN B 2 10.704 6.282 -5.442 1.00 30.91
ATOM 14 O GLN B 2 10.128 5.913 -6.481 1.00 30.96
ATOM 15 CB GLN B 2 10.558 8.840 -5.566 0.27 33.53
ATOM 16 CG GLN B 2 9.155 8.738 -4.948 0.27 34.12
ATOM 17 CD GLN B 2 8.774 9.763 -3.884 0.27 34.12
ATOM 18 OE1 GLN B 2 9.615 10.378 -3.216 0.27 34.17
ATOM 19 NE2 GLN B 2 7.487 9.962 -3.658 0.27 33.83
ATOM 20 N ALA B 3 10.785 5.536 -4.359 1.00 26.07
ATOM 21 CA ALA B 3 10.157 4.247 -4.256 1.00 22.18
ATOM 22 C ALA B 3 8.743 4.393 -3.726 1.00 20.05
ATOM 23 O ALA B 3 8.450 5.235 -2.860 1.00 20.03
ATOM 24 CB ALA B 3 10.918 3.362 -3.281 1.00 22.50
ATOM 25 N SER B 4 7.847 3.541 -4.207 1.00 16.25
ATOM 26 CA SER B 4 6.498 3.504 -3.691 1.00 13.59
ATOM 27 C SER B 4 6.239 2.197 -2.986 1.00 12.53
ATOM 28 O SER B 4 6.982 1.207 -3.144 1.00 12.48
ATOM 29 CB SER B 4 5.512 3.607 -4.801 1.00 13.69
ATOM 30 OG SER B 4 5.771 4.728 -5.598 1.00 14.41
ATOM 31 N VAL B 5 5.154 2.197 -2.232 1.00 11.54
ATOM 32 CA VAL B 5 4.675 0.976 -1.580 1.00 11.45
ATOM 33 C VAL B 5 4.001 0.131 -2.657 1.00 10.38
ATOM 34 O VAL B 5 3.150 0.629 -3.394 1.00 10.57
ATOM 35 CB VAL B 5 3.671 1.315 -0.467 1.00 12.09
ATOM 36 CG1 VAL B 5 3.192 0.078 0.239 1.00 12.38
ATOM 37 CG2 VAL B 5 4.363 2.183 0.577 1.00 12.61
ATOM 38 N VAL B 6 4.380 -1.143 -2.738 1.00 10.74
ATOM 39 CA VAL B 6 3.893 -2.109 -3.724 1.00 10.20
ATOM 40 C VAL B 6 3.405 -3.319 -2.910 1.00 10.43
ATOM 41 O VAL B 6 4.057 -3.767 -1.954 1.00 10.70
ATOM 42 CB VAL B 6 5.061 -2.528 -4.694 1.00 10.42
ATOM 43 CG1 VAL B 6 4.664 -3.674 -5.585 1.00 11.57
ATOM 44 CG2 VAL B 6 5.396 -1.385 -5.604 1.00 10.65
ATOM 45 N ALA B 7 2.256 -3.886 -3.275 1.00 9.84
ATOM 46 CA ALA B 7 1.672 -5.035 -2.602 1.00 9.87
ATOM 47 C ALA B 7 2.566 -6.245 -2.792 1.00 9.96
ATOM 48 O ALA B 7 2.916 -6.652 -3.896 1.00 11.10
ATOM 49 CB ALA B 7 0.306 -5.355 -3.190 1.00 9.29
ATOM 50 N ASN B 8 3.012 -6.791 -1.687 1.00 11.11
ATOM 51 CA ASN B 8 3.912 -7.939 -1.656 1.00 12.45
ATOM 52 C ASN B 8 3.107 -9.209 -1.692 1.00 13.92
ATOM 53 O ASN B 8 3.663 -10.295 -1.819 1.00 14.70
ATOM 54 CB ASN B 8 4.754 -7.882 -0.394 1.00 12.24
ATOM 55 CG ASN B 8 5.755 -9.016 -0.319 1.00 15.95
ATOM 56 OD1 ASN B 8 5.837 -9.810 0.625 1.00 18.68
ATOM 57 ND2 ASN B 8 6.580 -9.120 -1.352 1.00 13.78
ATOM 58 N GLN B 9 1.785 -9.127 -1.618 1.00 14.49
ATOM 59 CA GLN B 9 0.884 -10.257 -1.732 1.00 15.75
ATOM 60 C GLN B 9 -0.455 -9.659 -2.125 1.00 15.12
ATOM 61 O GLN B 9 -0.579 -8.422 -2.125 1.00 14.67
ATOM 62 CB GLN B 9 0.804 -10.989 -0.396 1.00 19.15
ATOM 63 CG GLN B 9 0.402 -10.047 0.714 1.00 24.32
ATOM 64 CD GLN B 9 0.003 -10.768 1.971 1.00 26.47
ATOM 65 OE1 GLN B 9 0.855 -11.203 2.735 1.00 26.31
ATOM 66 NE2 GLN B 9 -1.306 -10.892 2.175 1.00 27.15
ATOM 67 N LEU B 10 -1.449 -10.452 -2.542 1.00 14.43
ATOM 68 CA LEU B 10 -2.768 -9.876 -2.767 1.00 15.23
ATOM 69 C LEU B 10 -3.237 -9.367 -1.407 1.00 14.64
ATOM 70 O LEU B 10 -3.198 -10.115 -0.413 1.00 16.26
ATOM 71 CB LEU B 10 -3.789 -10.920 -3.285 1.00 17.44
ATOM 72 CG LEU B 10 -5.272 -10.525 -3.106 1.00 18.69
ATOM 73 CD1 LEU B 10 -5.780 -9.792 -4.293 1.00 20.23
ATOM 74 CD2 LEU B 10 -6.079 -11.757 -2.888 1.00 22.41
ATOM 75 N ILE B 11 -3.656 -8.116 -1.279 1.00 13.44
ATOM 76 CA ILE B 11 -4.213 -7.613 -0.036 1.00 12.23
ATOM 77 C ILE B 11 -5.722 -7.591 -0.228 1.00 12.58
ATOM 78 O ILE B 11 -6.231 -6.885 -1.099 1.00 12.24
ATOM 79 CB ILE B 11 -3.656 -6.223 0.220 1.00 12.73
ATOM 80 CG1 ILE B 11 -2.132 -6.276 0.216 1.00 12.77
ATOM 81 CG2 ILE B 11 -4.150 -5.725 1.581 1.00 14.42
ATOM 82 CD1 ILE B 11 -1.564 -4.876 0.207 1.00 12.85
ATOM 83 N PRO B 12 -6.503 -8.376 0.511 1.00 13.40
ATOM 84 CA PRO B 12 -7.949 -8.475 0.337 1.00 13.32
ATOM 85 C PRO B 12 -8.613 -7.172 0.734 1.00 13.20
ATOM 86 O PRO B 12 -8.097 -6.415 1.569 1.00 13.75
ATOM 87 CB PRO B 12 -8.382 -9.636 1.236 1.00 14.97
ATOM 88 CG PRO B 12 -7.090 -10.370 1.478 1.00 15.45
ATOM 89 CD PRO B 12 -6.065 -9.250 1.596 1.00 14.76
ATOM 90 N ILE B 13 -9.812 -6.934 0.224 1.00 14.05
ATOM 91 CA ILE B 13 -10.606 -5.784 0.599 1.00 14.06
ATOM 92 C ILE B 13 -10.798 -5.726 2.107 1.00 14.09
ATOM 93 O ILE B 13 -10.834 -6.742 2.809 1.00 13.03
ATOM 94 CB ILE B 13 -11.962 -5.882 -0.187 1.00 15.74
ATOM 95 CG1 ILE B 13 -12.674 -4.533 -0.050 1.00 17.72
ATOM 96 CG2 ILE B 13 -12.873 -7.033 0.308 1.00 14.27
ATOM 97 CD1 ILE B 13 -13.811 -4.393 -1.098 1.00 18.97
ATOM 98 N ASN B 14 -10.858 -4.519 2.658 1.00 14.95
ATOM 99 CA ASN B 14 -11.142 -4.290 4.068 1.00 16.60
ATOM 100 C ASN B 14 -10.264 -5.099 4.993 1.00 16.46
ATOM 101 O ASN B 14 -10.703 -5.665 6.004 1.00 16.97
ATOM 102 CB ASN B 14 -12.611 -4.606 4.388 1.00 18.10
ATOM 103 CG ASN B 14 -13.560 -3.617 3.766 1.00 22.53
ATOM 104 OD1 ASN B 14 -13.245 -2.433 3.623 1.00 24.43
ATOM 105 ND2 ASN B 14 -14.711 -4.045 3.261 1.00 25.10
ATOM 106 N THR B 15 -9.000 -5.203 4.600 1.00 15.28
ATOM 107 CA THR B 15 -8.074 -5.939 5.426 1.00 16.38
ATOM 108 C THR B 15 -7.024 -4.957 5.917 1.00 15.12
ATOM 109 O THR B 15 -6.641 -4.045 5.177 1.00 15.61
ATOM 110 CB THR B 15 -7.471 -7.075 4.589 1.00 16.93
ATOM 111 OG1 THR B 15 -8.595 -7.909 4.216 1.00 18.96
ATOM 112 CG2 THR B 15 -6.382 -7.841 5.330 1.00 15.93
ATOM 113 N ALA B 16 -6.668 -5.082 7.189 1.00 14.83
ATOM 114 CA ALA B 16 -5.687 -4.207 7.785 1.00 14.64
ATOM 115 C ALA B 16 -4.305 -4.617 7.306 1.00 14.93
ATOM 116 O ALA B 16 -3.956 -5.807 7.230 1.00 16.93
ATOM 117 CB ALA B 16 -5.731 -4.322 9.290 1.00 15.43
ATOM 118 N LEU B 17 -3.532 -3.615 6.930 1.00 13.86
ATOM 119 CA LEU B 17 -2.199 -3.784 6.394 1.00 14.15
ATOM 120 C LEU B 17 -1.200 -4.188 7.446 1.00 14.30
ATOM 121 O LEU B 17 -1.229 -3.666 8.562 1.00 14.67
ATOM 122 CB LEU B 17 -1.747 -2.481 5.755 1.00 12.17
ATOM 123 CG LEU B 17 -2.536 -2.099 4.527 1.00 12.13
ATOM 124 CD1 LEU B 17 -2.207 -0.671 4.178 1.00 13.12
ATOM 125 CD2 LEU B 17 -2.217 -3.050 3.386 1.00 13.75
ATOM 126 N THR B 18 -0.355 -5.162 7.140 1.00 15.16
ATOM 127 CA THR B 18 0.711 -5.582 8.034 1.00 14.72
ATOM 128 C THR B 18 2.014 -5.380 7.265 1.00 14.52
ATOM 129 O THR B 18 1.991 -5.224 6.039 1.00 14.03
ATOM 130 CB THR B 18 0.526 -7.058 8.410 1.00 15.50
ATOM 131 OG1 THR B 18 0.690 -7.841 7.233 1.00 17.50
ATOM 132 CG2 THR B 18 -0.850 -7.318 9.004 1.00 16.88
ATOM 133 N LEU B 19 3.184 -5.410 7.891 1.00 15.61
ATOM 134 CA LEU B 19 4.444 -5.226 7.196 1.00 16.31
ATOM 135 C LEU B 19 4.775 -6.280 6.159 1.00 16.51
ATOM 136 O LEU B 19 5.448 -5.949 5.169 1.00 18.02
ATOM 137 CB LEU B 19 5.593 -5.169 8.186 1.00 17.86
ATOM 138 CG LEU B 19 5.644 -3.919 9.014 1.00 17.80
ATOM 139 CD1 LEU B 19 6.609 -4.119 10.179 1.00 19.62
ATOM 140 CD2 LEU B 19 6.040 -2.760 8.127 1.00 18.16
ATOM 141 N VAL B 20 4.330 -7.536 6.281 1.00 16.09
ATOM 142 CA VAL B 20 4.628 -8.526 5.232 1.00 16.75
ATOM 143 C VAL B 20 3.889 -8.229 3.910 1.00 15.35
ATOM 144 O VAL B 20 4.214 -8.780 2.855 1.00 15.11
ATOM 145 CB VAL B 20 4.262 -9.979 5.670 1.00 17.72
ATOM 146 CG1 VAL B 20 5.017 -10.304 6.953 1.00 21.79
ATOM 147 CG2 VAL B 20 2.768 -10.137 5.910 1.00 19.18
ATOM 148 N MET B 21 2.874 -7.350 3.958 1.00 13.88
ATOM 149 CA MET B 21 2.081 -7.020 2.797 1.00 13.69
ATOM 150 C MET B 21 2.707 -5.954 1.913 1.00 12.71
ATOM 151 O MET B 21 2.251 -5.741 0.784 1.00 13.02
ATOM 152 CB MET B 21 0.713 -6.524 3.204 1.00 12.46
ATOM 153 CG MET B 21 -0.106 -7.662 3.740 1.00 13.38
ATOM 154 SD MET B 21 -1.684 -7.015 4.271 1.00 14.20
ATOM 155 CE MET B 21 -2.272 -8.388 5.245 1.00 14.94
ATOM 156 N MET B 22 3.769 -5.291 2.354 1.00 11.87
ATOM 157 CA MET B 22 4.199 -4.105 1.640 1.00 12.85
ATOM 158 C MET B 22 5.677 -4.143 1.380 1.00 13.27
ATOM 159 O MET B 22 6.467 -4.223 2.322 1.00 14.13
ATOM 160 CB MET B 22 3.863 -2.847 2.466 1.00 13.58
ATOM 161 CG MET B 22 2.379 -2.636 2.705 1.00 13.41
ATOM 162 SD MET B 22 2.050 -1.210 3.730 1.00 14.89
ATOM 163 CE MET B 22 2.104 -1.873 5.359 1.00 15.13
ATOM 164 N ARG B 23 6.063 -4.104 0.122 1.00 12.41
ATOM 165 CA ARG B 23 7.476 -3.991 -0.193 1.00 13.03
ATOM 166 C ARG B 23 7.694 -2.627 -0.827 1.00 13.44
ATOM 167 O ARG B 23 6.721 -1.881 -0.976 1.00 13.93
ATOM 168 CB ARG B 23 7.878 -5.069 -1.144 1.00 14.41
ATOM 169 CG ARG B 23 7.132 -5.061 -2.423 1.00 17.19
ATOM 170 CD ARG B 23 7.679 -6.270 -3.111 1.00 20.98
ATOM 171 NE ARG B 23 7.201 -6.249 -4.483 1.00 26.84
ATOM 172 CZ ARG B 23 6.722 -7.301 -5.136 1.00 28.38
ATOM 173 NH1 ARG B 23 6.905 -8.522 -4.590 1.00 32.14
ATOM 174 NH2 ARG B 23 6.304 -7.136 -6.401 1.00 29.48
ATOM 175 N SER B 24 8.877 -2.207 -1.218 1.00 13.92
ATOM 176 CA SER B 24 8.986 -0.928 -1.860 1.00 15.31
ATOM 177 C SER B 24 9.716 -1.145 -3.155 1.00 15.72
ATOM 178 O SER B 24 10.601 -2.025 -3.235 1.00 16.90
ATOM 179 CB SER B 24 9.756 0.041 -0.976 0.53 15.60
ATOM 180 OG SER B 24 10.956 -0.458 -0.422 0.53 16.13
ATOM 181 N GLU B 25 9.308 -0.401 -4.160 1.00 15.30
ATOM 182 CA GLU B 25 9.921 -0.560 -5.455 1.00 16.32
ATOM 183 C GLU B 25 9.816 0.763 -6.159 1.00 16.46
ATOM 184 O GLU B 25 8.941 1.573 -5.821 1.00 15.73
ATOM 185 CB GLU B 25 9.217 -1.570 -6.367 0.50 16.89
ATOM 186 CG GLU B 25 9.356 -3.027 -6.047 0.50 18.85
ATOM 187 CD GLU B 25 8.671 -3.920 -7.061 0.50 21.09
ATOM 188 OE1 GLU B 25 9.011 -3.934 -8.250 0.50 22.97
ATOM 189 OE2 GLU B 25 7.829 -4.690 -6.637 0.50 21.70
ATOM 190 N VAL B 26 10.724 0.995 -7.109 1.00 16.53
ATOM 191 CA VAL B 26 10.714 2.184 -7.948 1.00 16.83
ATOM 192 C VAL B 26 9.866 1.792 -9.152 1.00 16.54
ATOM 193 O VAL B 26 10.261 1.059 -10.061 1.00 18.30
ATOM 194 CB VAL B 26 12.192 2.576 -8.345 1.00 18.45
ATOM 195 CG1 VAL B 26 12.181 3.780 -9.275 1.00 18.43
ATOM 196 CG2 VAL B 26 12.997 2.974 -7.097 1.00 18.33
ATOM 197 N VAL B 27 8.657 2.328 -9.169 1.00 16.22
ATOM 198 CA VAL B 27 7.671 2.002 -10.184 1.00 15.77
ATOM 199 C VAL B 27 7.109 3.305 -10.699 1.00 17.31
ATOM 200 O VAL B 27 7.310 4.377 -10.099 1.00 17.99
ATOM 201 CB VAL B 27 6.494 1.183 -9.630 1.00 15.53
ATOM 202 CG1 VAL B 27 6.942 -0.219 -9.372 1.00 16.65
ATOM 203 CG2 VAL B 27 6.005 1.734 -8.316 1.00 14.45
ATOM 204 N THR B 28 6.447 3.276 -11.836 1.00 17.85
ATOM 205 CA THR B 28 5.761 4.463 -12.291 1.00 20.52
ATOM 206 C THR B 28 4.380 4.003 -12.739 1.00 19.52
ATOM 207 O THR B 28 4.292 2.937 -13.361 1.00 19.79
ATOM 208 CB THR B 28 6.511 5.185 -13.468 1.00 23.54
ATOM 209 OG1 THR B 28 6.993 4.212 -14.389 1.00 26.39
ATOM 210 CG2 THR B 28 7.645 6.052 -12.931 1.00 25.79
ATOM 211 N PRO B 29 3.284 4.729 -12.462 1.00 18.79
ATOM 212 CA PRO B 29 3.288 5.964 -11.670 1.00 18.30
ATOM 213 C PRO B 29 3.648 5.795 -10.185 1.00 17.75
ATOM 214 O PRO B 29 3.609 4.699 -9.615 1.00 18.13
ATOM 215 CB PRO B 29 1.898 6.513 -11.926 1.00 18.62
ATOM 216 CG PRO B 29 1.052 5.278 -12.091 1.00 19.36
ATOM 217 CD PRO B 29 1.941 4.413 -12.953 1.00 18.39
ATOM 218 N VAL B 30 4.060 6.886 -9.569 1.00 17.17
ATOM 219 CA VAL B 30 4.467 6.905 -8.170 1.00 16.83
ATOM 220 C VAL B 30 3.220 6.858 -7.290 1.00 16.96
ATOM 221 O VAL B 30 2.255 7.625 -7.473 1.00 17.20
ATOM 222 CB VAL B 30 5.302 8.207 -7.922 1.00 17.35
ATOM 223 CG1 VAL B 30 5.604 8.499 -6.475 1.00 18.71
ATOM 224 CG2 VAL B 30 6.640 8.001 -8.612 1.00 19.35
ATOM 225 N GLY B 31 3.267 5.949 -6.324 1.00 15.22
ATOM 226 CA GLY B 31 2.204 5.791 -5.364 1.00 13.49
ATOM 227 C GLY B 31 2.640 6.372 -4.043 1.00 13.53
ATOM 228 O GLY B 31 3.490 7.274 -3.944 1.00 14.15
ATOM 229 N ILE B 32 2.066 5.810 -2.992 1.00 13.22
ATOM 230 CA ILE B 32 2.378 6.216 -1.629 1.00 13.57
ATOM 231 C ILE B 32 3.875 6.001 -1.395 1.00 14.36
ATOM 232 O ILE B 32 4.399 4.930 -1.731 1.00 13.64
ATOM 233 CB ILE B 32 1.534 5.365 -0.643 1.00 13.10
ATOM 234 CG1 ILE B 32 0.064 5.679 -0.825 1.00 11.86
ATOM 235 CG2 ILE B 32 1.976 5.626 0.796 1.00 14.48
ATOM 236 CD1 ILE B 32 -0.819 4.696 -0.002 1.00 12.22
ATOM 237 N PRO B 33 4.628 6.979 -0.885 1.00 14.73
ATOM 238 CA PRO B 33 6.058 6.833 -0.703 1.00 15.18
ATOM 239 C PRO B 33 6.394 5.718 0.254 1.00 15.71
ATOM 240 O PRO B 33 5.710 5.491 1.258 1.00 14.18
ATOM 241 CB PRO B 33 6.527 8.200 -0.241 1.00 14.92
ATOM 242 CG PRO B 33 5.289 8.854 0.297 1.00 16.08
ATOM 243 CD PRO B 33 4.164 8.334 -0.591 1.00 15.01
ATOM 244 N ALA B 34 7.493 5.017 -0.047 1.00 17.21
ATOM 245 CA ALA B 34 7.939 3.905 0.786 1.00 18.73
ATOM 246 C ALA B 34 8.131 4.268 2.249 1.00 19.78
ATOM 247 O ALA B 34 7.909 3.454 3.141 1.00 19.56
ATOM 248 CB ALA B 34 9.244 3.384 0.247 1.00 20.09
ATOM 249 N GLU B 35 8.498 5.527 2.516 1.00 21.84
ATOM 250 CA GLU B 35 8.682 6.042 3.871 1.00 23.31
ATOM 251 C GLU B 35 7.417 5.937 4.697 1.00 22.42
ATOM 252 O GLU B 35 7.467 5.847 5.922 1.00 21.79
ATOM 253 CB GLU B 35 9.055 7.518 3.887 1.00 27.98
ATOM 254 CG GLU B 35 9.937 8.041 2.763 1.00 35.37
ATOM 255 CD GLU B 35 9.403 9.264 1.998 1.00 39.65
ATOM 256 OE1 GLU B 35 8.596 10.059 2.499 1.00 42.39
ATOM 257 OE2 GLU B 35 9.825 9.450 0.850 1.00 42.94
ATOM 258 N ASP B 36 6.266 5.973 4.048 1.00 21.84
ATOM 259 CA ASP B 36 5.018 5.882 4.770 1.00 21.78
ATOM 260 C ASP B 36 4.564 4.519 5.190 1.00 21.18
ATOM 261 O ASP B 36 3.555 4.443 5.906 1.00 21.90
ATOM 262 CB ASP B 36 3.874 6.495 3.981 1.00 23.68
ATOM 263 CG ASP B 36 3.887 7.996 4.076 1.00 26.44
ATOM 264 OD1 ASP B 36 4.492 8.573 4.974 1.00 28.12
ATOM 265 OD2 ASP B 36 3.268 8.645 3.251 1.00 27.60
ATOM 266 N ILE B 37 5.292 3.446 4.848 1.00 20.82
ATOM 267 CA ILE B 37 4.907 2.091 5.272 1.00 20.43
ATOM 268 C ILE B 37 4.624 1.984 6.784 1.00 21.39
ATOM 269 O ILE B 37 3.556 1.455 7.106 1.00 20.58
ATOM 270 CB ILE B 37 6.019 1.068 4.823 1.00 19.29
ATOM 271 CG1 ILE B 37 5.895 0.875 3.318 1.00 18.20
ATOM 272 CG2 ILE B 37 5.892 -0.291 5.538 1.00 18.57
ATOM 273 CD1 ILE B 37 7.034 0.130 2.613 1.00 18.39
ATOM 274 N PRO B 38 5.394 2.460 7.776 1.00 22.00
ATOM 275 CA PRO B 38 5.020 2.425 9.176 1.00 23.05
ATOM 276 C PRO B 38 3.650 2.999 9.438 1.00 23.20
ATOM 277 O PRO B 38 2.834 2.412 10.148 1.00 23.66
ATOM 278 CB PRO B 38 6.111 3.196 9.867 1.00 24.36
ATOM 279 CG PRO B 38 7.291 2.879 9.007 1.00 24.10
ATOM 280 CD PRO B 38 6.701 3.074 7.624 1.00 23.09
ATOM 281 N ARG B 39 3.369 4.126 8.785 1.00 23.83
ATOM 282 CA ARG B 39 2.079 4.781 8.905 1.00 24.57
ATOM 283 C ARG B 39 0.953 3.909 8.424 1.00 22.66
ATOM 284 O ARG B 39 -0.080 3.876 9.088 1.00 23.40
ATOM 285 CB ARG B 39 1.952 6.039 8.088 1.00 28.51
ATOM 286 CG ARG B 39 2.749 7.172 8.666 1.00 34.02
ATOM 287 CD ARG B 39 2.667 8.322 7.677 1.00 38.78
ATOM 288 NE ARG B 39 1.409 9.062 7.691 1.00 42.03
ATOM 289 CZ ARG B 39 1.153 10.014 6.772 1.00 42.24
ATOM 290 NH1 ARG B 39 2.001 10.334 5.777 1.00 42.64
ATOM 291 NH2 ARG B 39 0.028 10.699 6.911 1.00 43.55
ATOM 292 N LEU B 40 1.137 3.153 7.355 1.00 20.02
ATOM 293 CA LEU B 40 0.065 2.356 6.778 1.00 17.68
ATOM 294 C LEU B 40 -0.327 1.130 7.572 1.00 16.94
ATOM 295 O LEU B 40 -1.426 0.597 7.398 1.00 15.94
ATOM 296 CB LEU B 40 0.469 1.928 5.374 1.00 18.35
ATOM 297 CG LEU B 40 0.712 2.984 4.313 1.00 17.64
ATOM 298 CD1 LEU B 40 1.170 2.302 3.055 1.00 18.79
ATOM 299 CD2 LEU B 40 -0.547 3.758 4.042 1.00 19.48
ATOM 300 N VAL B 41 0.576 0.653 8.448 1.00 16.55
ATOM 301 CA VAL B 41 0.295 -0.517 9.272 1.00 17.20
ATOM 302 C VAL B 41 -0.975 -0.289 10.088 1.00 17.83
ATOM 303 O VAL B 41 -1.113 0.749 10.726 1.00 18.77
ATOM 304 CB VAL B 41 1.511 -0.804 10.209 1.00 16.70
ATOM 305 CG1 VAL B 41 1.210 -1.948 11.154 1.00 16.76
ATOM 306 CG2 VAL B 41 2.686 -1.307 9.382 1.00 17.40
ATOM 307 N SER B 42 -1.867 -1.262 9.968 1.00 18.93
ATOM 308 CA SER B 42 -3.191 -1.415 10.544 1.00 20.90
ATOM 309 C SER B 42 -4.259 -0.574 9.852 1.00 20.14
ATOM 310 O SER B 42 -5.443 -0.615 10.215 1.00 20.86
ATOM 311 CB SER B 42 -3.173 -1.126 12.070 1.00 22.65
ATOM 312 OG SER B 42 -2.887 0.241 12.399 1.00 28.72
ATOM 313 N MET B 43 -3.906 0.183 8.818 1.00 18.96
ATOM 314 CA MET B 43 -4.931 0.879 8.079 1.00 19.28
ATOM 315 C MET B 43 -5.511 -0.115 7.092 1.00 17.65
ATOM 316 O MET B 43 -4.840 -1.067 6.716 1.00 16.85
ATOM 317 CB MET B 43 -4.337 2.062 7.365 1.00 21.93
ATOM 318 CG MET B 43 -3.914 3.094 8.396 1.00 26.58
ATOM 319 SD MET B 43 -3.358 4.629 7.618 1.00 35.06
ATOM 320 CE MET B 43 -4.969 5.273 7.895 1.00 33.25
ATOM 321 N GLN B 44 -6.753 0.015 6.697 1.00 16.46
ATOM 322 CA GLN B 44 -7.392 -0.921 5.803 1.00 16.69
ATOM 323 C GLN B 44 -7.459 -0.433 4.385 1.00 15.87
ATOM 324 O GLN B 44 -7.611 0.772 4.131 1.00 16.54
ATOM 325 CB GLN B 44 -8.800 -1.184 6.215 1.00 18.20
ATOM 326 CG GLN B 44 -8.922 -1.901 7.523 1.00 22.91
ATOM 327 CD GLN B 44 -10.367 -2.215 7.839 1.00 26.38
ATOM 328 OE1 GLN B 44 -11.337 -1.786 7.189 1.00 29.01
ATOM 329 NE2 GLN B 44 -10.506 -3.009 8.872 1.00 29.63
ATOM 330 N VAL B 45 -7.384 -1.353 3.439 1.00 14.39
ATOM 331 CA VAL B 45 -7.585 -0.986 2.049 1.00 14.15
ATOM 332 C VAL B 45 -9.060 -1.022 1.744 1.00 14.35
ATOM 333 O VAL B 45 -9.839 -1.739 2.367 1.00 14.96
ATOM 334 CB VAL B 45 -6.855 -1.935 1.074 1.00 13.77
ATOM 335 CG1 VAL B 45 -5.363 -1.668 1.210 1.00 15.03
ATOM 336 CG2 VAL B 45 -7.185 -3.382 1.345 1.00 12.87
ATOM 337 N ASN B 46 -9.497 -0.239 0.790 1.00 14.43
ATOM 338 CA ASN B 46 -10.909 -0.173 0.466 1.00 14.35
ATOM 339 C ASN B 46 -11.230 -0.952 -0.776 1.00 15.68
ATOM 340 O ASN B 46 -12.347 -0.878 -1.295 1.00 16.77
ATOM 341 CB ASN B 46 -11.368 1.283 0.273 1.00 14.92
ATOM 342 CG ASN B 46 -10.642 2.066 -0.813 1.00 17.07
ATOM 343 OD1 ASN B 46 -9.980 1.503 -1.695 1.00 16.11
ATOM 344 ND2 ASN B 46 -10.697 3.393 -0.764 1.00 19.51
ATOM 345 N ARG B 47 -10.255 -1.715 -1.277 1.00 15.33
ATOM 346 CA ARG B 47 -10.445 -2.500 -2.476 1.00 15.62
ATOM 347 C ARG B 47 -9.445 -3.662 -2.401 1.00 15.03
ATOM 348 O ARG B 47 -8.456 -3.575 -1.652 1.00 15.45
ATOM 349 CB ARG B 47 -10.168 -1.630 -3.725 1.00 17.42
ATOM 350 CG ARG B 47 -8.693 -1.277 -4.053 1.00 18.33
ATOM 351 CD ARG B 47 -8.731 -0.159 -5.067 1.00 21.33
ATOM 352 NE ARG B 47 -9.189 1.092 -4.469 1.00 22.28
ATOM 353 CZ ARG B 47 -9.340 2.191 -5.222 1.00 23.15
ATOM 354 NH1 ARG B 47 -9.069 2.095 -6.537 1.00 23.91
ATOM 355 NH2 ARG B 47 -9.677 3.364 -4.663 1.00 22.93
ATOM 356 N ALA B 48 -9.665 -4.776 -3.078 1.00 13.29
ATOM 357 CA ALA B 48 -8.626 -5.794 -3.174 1.00 13.74
ATOM 358 C ALA B 48 -7.446 -5.186 -3.964 1.00 14.19
ATOM 359 O ALA B 48 -7.635 -4.517 -4.999 1.00 14.39
ATOM 360 CB ALA B 48 -9.108 -7.024 -3.935 1.00 13.08
ATOM 361 N VAL B 49 -6.221 -5.396 -3.488 1.00 13.40
ATOM 362 CA VAL B 49 -5.027 -4.899 -4.158 1.00 13.25
ATOM 363 C VAL B 49 -4.242 -6.130 -4.618 1.00 13.31
ATOM 364 O VAL B 49 -3.631 -6.815 -3.785 1.00 13.77
ATOM 365 CB VAL B 49 -4.215 -4.045 -3.161 1.00 13.55
ATOM 366 CG1 VAL B 49 -2.965 -3.466 -3.819 1.00 13.87
ATOM 367 CG2 VAL B 49 -5.100 -2.890 -2.678 1.00 14.99
ATOM 368 N PRO B 50 -4.254 -6.483 -5.913 1.00 12.94
ATOM 369 CA PRO B 50 -3.504 -7.603 -6.460 1.00 12.67
ATOM 370 C PRO B 50 -2.014 -7.466 -6.214 1.00 13.58
ATOM 371 O PRO B 50 -1.452 -6.362 -6.120 1.00 12.60
ATOM 372 CB PRO B 50 -3.814 -7.598 -7.900 1.00 13.90
ATOM 373 CG PRO B 50 -5.166 -6.943 -7.933 1.00 16.13
ATOM 374 CD PRO B 50 -5.015 -5.811 -6.947 1.00 13.40
ATOM 375 N LEU B 51 -1.339 -8.613 -6.188 1.00 13.02
ATOM 376 CA LEU B 51 0.119 -8.693 -6.060 1.00 13.16
ATOM 377 C LEU B 51 0.838 -7.777 -7.041 1.00 11.88
ATOM 378 O LEU B 51 0.495 -7.710 -8.226 1.00 12.40
ATOM 379 CB LEU B 51 0.584 -10.138 -6.313 1.00 13.71
ATOM 380 CG LEU B 51 2.087 -10.420 -6.229 1.00 15.75
ATOM 381 CD1 LEU B 51 2.567 -10.331 -4.816 1.00 16.12
ATOM 382 CD2 LEU B 51 2.369 -11.842 -6.633 1.00 16.72
ATOM 383 N GLY B 52 1.800 -7.014 -6.537 1.00 11.08
ATOM 384 CA GLY B 52 2.610 -6.164 -7.384 1.00 10.70
ATOM 385 C GLY B 52 1.937 -4.839 -7.731 1.00 10.92
ATOM 386 O GLY B 52 2.507 -4.067 -8.498 1.00 11.41
ATOM 387 N THR B 53 0.759 -4.528 -7.198 1.00 10.85
ATOM 388 CA THR B 53 0.086 -3.265 -7.461 1.00 10.28
ATOM 389 C THR B 53 0.716 -2.179 -6.608 1.00 9.89
ATOM 390 O THR B 53 0.993 -2.403 -5.424 1.00 10.70
ATOM 391 CB THR B 53 -1.406 -3.352 -7.094 1.00 11.00
ATOM 392 OG1 THR B 53 -1.949 -4.382 -7.918 1.00 12.74
ATOM 393 CG2 THR B 53 -2.172 -2.072 -7.296 1.00 12.08
ATOM 394 N THR B 54 0.925 -0.991 -7.166 1.00 10.13
ATOM 395 CA THR B 54 1.378 0.152 -6.376 1.00 9.98
ATOM 396 C THR B 54 0.223 0.667 -5.546 1.00 10.00
ATOM 397 O THR B 54 -0.860 0.915 -6.095 1.00 11.00
ATOM 398 CB THR B 54 1.833 1.251 -7.265 1.00 11.58
ATOM 399 OG1 THR B 54 2.858 0.705 -8.085 1.00 13.01
ATOM 400 CG2 THR B 54 2.342 2.447 -6.482 1.00 11.86
ATOM 401 N LEU B 55 0.432 0.850 -4.255 1.00 10.24
ATOM 402 CA LEU B 55 -0.592 1.327 -3.351 1.00 11.24
ATOM 403 C LEU B 55 -0.673 2.832 -3.569 1.00 11.37
ATOM 404 O LEU B 55 0.339 3.542 -3.530 1.00 12.14
ATOM 405 CB LEU B 55 -0.171 1.000 -1.949 0.54 12.50
ATOM 406 CG LEU B 55 -1.183 0.539 -0.938 0.54 15.14
ATOM 407 CD1 LEU B 55 -1.849 -0.720 -1.453 0.54 17.55
ATOM 408 CD2 LEU B 55 -0.502 0.220 0.383 0.54 13.71
ATOM 409 N MET B 56 -1.877 3.293 -3.868 1.00 11.65
ATOM 410 CA MET B 56 -2.160 4.697 -4.140 1.00 10.48
ATOM 411 C MET B 56 -2.929 5.260 -2.952 1.00 10.21
ATOM 412 O MET B 56 -3.599 4.505 -2.234 1.00 10.21
ATOM 413 CB MET B 56 -2.996 4.815 -5.421 1.00 12.09
ATOM 414 CG MET B 56 -2.277 4.372 -6.682 1.00 14.88
ATOM 415 SD MET B 56 -0.917 5.539 -7.054 1.00 19.38
ATOM 416 CE MET B 56 -0.098 4.737 -8.369 1.00 18.97
ATOM 417 N PRO B 57 -2.846 6.578 -2.657 1.00 10.96
ATOM 418 CA PRO B 57 -3.505 7.211 -1.507 1.00 10.50
ATOM 419 C PRO B 57 -5.003 6.890 -1.414 1.00 11.11
ATOM 420 O PRO B 57 -5.543 6.642 -0.330 1.00 11.92
ATOM 421 CB PRO B 57 -3.239 8.687 -1.709 1.00 11.58
ATOM 422 CG PRO B 57 -1.928 8.708 -2.454 1.00 12.25
ATOM 423 CD PRO B 57 -2.066 7.548 -3.428 1.00 11.46
ATOM 424 N ASP B 58 -5.688 6.834 -2.562 1.00 10.85
ATOM 425 CA ASP B 58 -7.128 6.585 -2.606 1.00 12.25
ATOM 426 C ASP B 58 -7.529 5.141 -2.311 1.00 12.49
ATOM 427 O ASP B 58 -8.712 4.812 -2.205 1.00 15.24
ATOM 428 CB ASP B 58 -7.650 6.989 -3.962 1.00 12.10
ATOM 429 CG ASP B 58 -7.055 6.214 -5.113 1.00 14.09
ATOM 430 OD1 ASP B 58 -5.933 5.746 -5.087 1.00 16.24
ATOM 431 OD2 ASP B 58 -7.661 6.077 -6.132 1.00 19.29
ATOM 432 N MET B 59 -6.577 4.213 -2.146 1.00 11.12
ATOM 433 CA MET B 59 -6.853 2.812 -1.820 1.00 11.18
ATOM 434 C MET B 59 -6.835 2.531 -0.327 1.00 11.85
ATOM 435 O MET B 59 -7.250 1.445 0.097 1.00 11.73
ATOM 436 CB MET B 59 -5.832 1.886 -2.440 1.00 10.77
ATOM 437 CG MET B 59 -5.755 1.947 -3.937 1.00 11.67
ATOM 438 SD MET B 59 -4.389 0.924 -4.461 1.00 14.66
ATOM 439 CE MET B 59 -4.700 0.999 -6.207 1.00 16.56
ATOM 440 N VAL B 60 -6.353 3.469 0.496 1.00 11.81
ATOM 441 CA VAL B 60 -6.179 3.215 1.912 1.00 13.03
ATOM 442 C VAL B 60 -7.138 4.108 2.665 1.00 13.84
ATOM 443 O VAL B 60 -7.136 5.330 2.541 1.00 14.34
ATOM 444 CB VAL B 60 -4.697 3.495 2.310 1.00 14.43
ATOM 445 CG1 VAL B 60 -4.562 3.230 3.803 1.00 14.35
ATOM 446 CG2 VAL B 60 -3.728 2.609 1.504 1.00 12.67
ATOM 447 N LYS B 61 -7.973 3.470 3.443 1.00 13.86
ATOM 448 CA LYS B 61 -8.970 4.187 4.173 1.00 16.30
ATOM 449 C LYS B 61 -8.315 4.976 5.280 1.00 16.97
ATOM 450 O LYS B 61 -7.543 4.454 6.092 1.00 17.69
ATOM 451 CB LYS B 61 -9.983 3.224 4.765 1.00 17.87
ATOM 452 CG LYS B 61 -10.825 2.408 3.795 1.00 20.88
ATOM 453 CD LYS B 61 -11.914 1.809 4.691 1.00 24.29
ATOM 454 CE LYS B 61 -12.317 0.423 4.278 1.00 25.31
ATOM 455 NZ LYS B 61 -12.830 -0.352 5.392 1.00 28.39
ATOM 456 N GLY B 62 -8.574 6.266 5.263 1.00 17.19
ATOM 457 CA GLY B 62 -8.059 7.137 6.296 1.00 19.16
ATOM 458 C GLY B 62 -6.682 7.685 5.937 1.00 20.85
ATOM 459 O GLY B 62 -6.095 8.404 6.755 1.00 22.11
ATOM 460 N TYR B 63 -6.101 7.439 4.757 1.00 20.31
ATOM 461 CA TYR B 63 -4.766 7.906 4.493 1.00 21.17
ATOM 462 C TYR B 63 -4.834 9.345 4.010 1.00 22.86
ATOM 463 O TYR B 63 -5.608 9.680 3.105 1.00 22.81
ATOM 464 CB TYR B 63 -4.103 7.000 3.441 1.00 19.39
ATOM 465 CG TYR B 63 -2.730 7.495 2.981 1.00 18.75
ATOM 466 CD1 TYR B 63 -1.603 7.213 3.723 1.00 19.38
ATOM 467 CD2 TYR B 63 -2.630 8.276 1.850 1.00 17.99
ATOM 468 CE1 TYR B 63 -0.374 7.703 3.321 1.00 19.81
ATOM 469 CE2 TYR B 63 -1.412 8.767 1.444 1.00 19.46
ATOM 470 CZ TYR B 63 -0.291 8.473 2.182 1.00 18.13
ATOM 471 OH TYR B 63 0.922 8.960 1.755 1.00 20.18
ATOM 472 N ALA B 64 -4.009 10.182 4.620 1.00 24.77
ATOM 473 CA ALA B 64 -3.824 11.564 4.199 1.00 28.19
ATOM 474 C ALA B 64 -2.301 11.712 4.337 1.00 30.77
ATOM 475 O ALA B 64 -1.775 11.195 5.325 1.00 31.59
ATOM 476 CB ALA B 64 -4.558 12.505 5.152 1.00 27.44
ATOM 477 N ALA B 65 -1.514 12.269 3.413 1.00 33.03
ATOM 478 CA ALA B 65 -0.065 12.325 3.520 1.00 36.57
ATOM 479 C ALA B 65 0.480 13.452 4.400 1.00 39.76
ATOM 480 O ALA B 65 1.192 13.133 5.363 1.00 42.04
ATOM 481 CB ALA B 65 0.569 12.481 2.146 1.00 35.72
TER
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test_data/Antifreeze/1ops.atm 0 → 100755
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test_data/Antifreeze/3rdn.atm 0 → 100755
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