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mittinatten / freesasa

C-library for calculating Solvent Accessible Surface Areas
http://freesasa.github.io/
MIT License
105 stars 37 forks source link

read from pdb block #49

Closed xiaolinpan closed 4 years ago

xiaolinpan commented 4 years ago

Thank you for providing this tool. Could you add a python api for read structure from pdb block string like rdkit? thank you very much!

mittinatten commented 4 years ago

Hi, I don't know what a PDB block is :)

xiaolinpan commented 4 years ago

like this, i can parse a structure from a string contain a pdb file contents, and don't need to parse structure from a file, if freesasas can read structure from pdb block, it will be more easily to combine with other program, like rkdit, and reduce io. Thank you very much! 'COMPND HYDROLASE\nATOM 1 N ARG A 119 -12.880 15.886 63.237 1.00 7.56 N1+\nATOM 2 CA ARG A 119 -14.189 16.519 63.111 1.00 7.94 C \nATOM 3 C ARG A 119 -14.308 17.101 61.695 1.00 8.72 C \nATOM 4 O ARG A 119 -13.334 17.098 60.939 1.00 8.27 O \nATOM 5 CB ARG A 119 -14.423 17.575 64.221 1.00 11.03 C \nATOM 6 CG ARG A 119 -15.231 17.065 65.434 1.00 10.64 C \nATOM 7 CD ARG A 119 -16.176 18.135 66.009 1.00 9.40 C \nATOM 8 NE ARG A 119 -17.283 18.421 65.085 1.00 10.32 N \nATOM 9 CZ ARG A 119 -17.983 19.562 64.995 1.00 11.46 C \nATOM 10 NH1 ARG A 119 -17.712 20.620 65.770 1.00 10.15 N \nATOM 11 NH2 ARG A 119 -18.978 19.636 64.105 1.00 12.13 N1+\nATOM 12 H ARG A 119 -12.228 16.135 62.504 1.00 0.00 H \nATOM 13 HA ARG A 119 -14.950 15.742 63.172 1.00 0.00 H \nATOM 14 HB3 ARG A 119 -15.001 18.388 63.788 1.00 0.00 H \nATOM 15 HB2 ARG A 119 -13.493 18.048 64.539 1.00 0.00 H \nATOM 16 HG3 ARG A 119 -14.618 16.579 66.194 1.00 0.00 H \nATOM 17 HG2 ARG A 119 -15.893 16.280 65.067 1.00 0.00 H \nATOM 18 HD3 ARG A 119 -15.602 19.061 66.053 1.00 0.00 H \nATOM 19 HD2 ARG A 119 -16.520 17.932 67.020 1.00 0.00 H \nATOM 20 HE ARG A 119 -17.537 17.662 64.456 1.00 0.00 H \nATOM 21 HH12 ARG A 119 -18.262 21.472 65.686 1.00 0.00 H \nATOM 22 HH11 ARG A 119 -16.936 20.593 66.415 1.00 0.00 H \nATOM 23 HH22 ARG A 119 -19.485 20.499 63.971 1.00 0.00 H \nATOM 24 HH21 ARG A 119 -19.220 18.821 63.546 1.00 0.00 H \nATOM 25 H1 ARG A 119 -12.994 14.883 63.257 1.00 0.00 H \nATOM 26 H2 ARG A 119 -12.480 16.120 64.134 1.00 0.00 H \nATOM 27 N GLU A 120 -15.525 17.562 61.357 1.00 8.37 N \nATOM 28 CA GLU A 120 -15.912 18.087 60.043 1.00 6.90 C \nATOM 29 C GLU A 120 -15.706 17.049 58.909 1.00 7.07 C \nATOM 30 O GLU A 120 -14.999 17.351 57.944 1.00 10.46 O \nATOM 31 CB GLU A 120 -15.217 19.446 59.735 1.00 9.21 C \nATOM 32 CG GLU A 120 -15.599 20.639 60.639 1.00 8.21 C \nATOM 33 CD GLU A 120 -14.991 20.620 62.042 1.00 10.97 C \nATOM 34 OE1 GLU A 120 -13.781 20.328 62.156 1.00 10.22 O \nATOM 35 OE2 GLU A 120 -15.738 20.944 62.990 1.00 10.02 O1-\nATOM 36 H GLU A 120 -16.273 17.498 62.036 1.00 0.00 H \nATOM 37 HA GLU A 120 -16.985 18.277 60.088 1.00 0.00 H \nATOM 38 HB3 GLU A 120 -15.450 19.740 58.713 1.00 0.00 H \nATOM 39 HB2 GLU A 120 -14.135 19.316 59.743 1.00 0.00 H \nATOM 40 HG3 GLU A 120 -16.684 20.713 60.713 1.00 0.00 H \nATOM 41 HG2 GLU A 120 -15.265 21.561 60.162 1.00 0.00 H \nATOM 42 HXT GLU A 120 -16.170 16.075 58.955 1.00 0.00 H \nATOM 43 N LEU A 135 -11.148 16.693 58.802 1.00 8.21 N \nATOM 44 CA LEU A 135 -10.078 17.500 59.372 1.00 11.18 C \nATOM 45 C LEU A 135 -9.580 16.810 60.649 1.00 11.20 C \nATOM 46 O LEU A 135 -10.337 16.689 61.612 1.00 9.79 O \nATOM 47 CB LEU A 135 -10.618 18.914 59.664 1.00 10.13 C \nATOM 48 CG LEU A 135 -10.940 19.720 58.389 1.00 10.43 C \nATOM 49 CD1 LEU A 135 -11.883 20.893 58.703 1.00 10.83 C \nATOM 50 CD2 LEU A 135 -9.655 20.161 57.656 1.00 8.55 C \nATOM 51 H LEU A 135 -12.063 16.830 59.211 1.00 0.00 H \nATOM 52 HA LEU A 135 -9.251 17.582 58.666 1.00 0.00 H \nATOM 53 HB3 LEU A 135 -9.910 19.476 60.275 1.00 0.00 H \nATOM 54 HB2 LEU A 135 -11.524 18.828 60.263 1.00 0.00 H \nATOM 55 HG LEU A 135 -11.492 19.075 57.703 1.00 0.00 H \nATOM 56 HD11 LEU A 135 -11.568 21.809 58.216 1.00 0.00 H \nATOM 57 HD12 LEU A 135 -12.888 20.686 58.338 1.00 0.00 H \nATOM 58 HD13 LEU A 135 -11.958 21.098 59.772 1.00 0.00 H \nATOM 59 HD21 LEU A 135 -9.621 21.231 57.451 1.00 0.00 H \nATOM 60 HD22 LEU A 135 -8.757 19.923 58.225 1.00 0.00 H \nATOM 61 HD23 LEU A 135 -9.568 19.649 56.700 1.00 0.00 H \nATOM 62 H LEU A 135 -11.242 16.904 57.819 1.00 0.00 H \nATOM 63 HXT LEU A 135 -8.570 16.431 60.705 1.00 0.00 H \nATOM 64 N ASP A 152 -11.493 24.491 67.337 1.00 12.84 N \nATOM 65 CA ASP A 152 -11.695 24.362 65.891 1.00 14.83 C \nATOM 66 C ASP A 152 -10.474 24.692 65.021 1.00 11.22 C \nATOM 67 O ASP A 152 -10.396 24.136 63.927 1.00 12.76 O \nATOM 68 CB ASP A 152 -12.893 25.204 65.391 1.00 14.50 C \nATOM 69 CG ASP A 152 -14.225 24.891 66.073 1.00 14.90 C \nATOM 70 OD1 ASP A 152 -14.492 23.689 66.282 1.00 17.13 O \nATOM 71 OD2 ASP A 152 -15.004 25.851 66.258 1.00 15.96 O1-\nATOM 72 H ASP A 152 -11.944 25.282 67.773 1.00 0.00 H \nATOM 73 HA ASP A 152 -11.931 23.314 65.694 1.00 0.00 H \nATOM 74 HB3 ASP A 152 -13.027 25.097 64.314 1.00 0.00 H \nATOM 75 HB2 ASP A 152 -12.671 26.255 65.578 1.00 0.00 H \nATOM 76 H ASP A 152 -11.851 23.669 67.802 1.00 0.00 H \nATOM 77 N ARG A 153 -9.596 25.615 65.455 1.00 8.51 N \nATOM 78 CA ARG A 153 -8.594 26.233 64.577 1.00 12.14 C \nATOM 79 C ARG A 153 -7.200 26.242 65.215 1.00 16.66 C \nATOM 80 O ARG A 153 -6.672 27.311 65.523 1.00 26.68 O \nATOM 81 CB ARG A 153 -9.059 27.642 64.127 1.00 11.64 C \nATOM 82 CG ARG A 153 -10.439 27.674 63.441 1.00 12.22 C \nATOM 83 CD ARG A 153 -10.839 29.060 62.911 1.00 10.88 C \nATOM 84 NE ARG A 153 -11.063 30.028 63.993 1.00 12.93 N \nATOM 85 CZ ARG A 153 -12.101 30.053 64.845 1.00 17.94 C \nATOM 86 NH1 ARG A 153 -13.121 29.188 64.749 1.00 13.79 N \nATOM 87 NH2 ARG A 153 -12.109 30.969 65.820 1.00 14.54 N1+\nATOM 88 H ARG A 153 -9.706 26.021 66.374 1.00 0.00 H \nATOM 89 HA ARG A 153 -8.471 25.639 63.672 1.00 0.00 H \nATOM 90 HB3 ARG A 153 -8.320 28.043 63.432 1.00 0.00 H \nATOM 91 HB2 ARG A 153 -9.073 28.319 64.982 1.00 0.00 H \nATOM 92 HG3 ARG A 153 -11.171 27.385 64.191 1.00 0.00 H \nATOM 93 HG2 ARG A 153 -10.525 26.934 62.646 1.00 0.00 H \nATOM 94 HD3 ARG A 153 -11.659 29.011 62.195 1.00 0.00 H \nATOM 95 HD2 ARG A 153 -9.987 29.469 62.367 1.00 0.00 H \nATOM 96 HE ARG A 153 -10.334 30.721 64.116 1.00 0.00 H \nATOM 97 HH12 ARG A 153 -13.886 29.209 65.408 1.00 0.00 H \nATOM 98 HH11 ARG A 153 -13.143 28.499 64.005 1.00 0.00 H \nATOM 99 HH22 ARG A 153 -12.870 31.010 66.481 1.00 0.00 H \nATOM 100 HH21 ARG A 153 -11.352 31.635 65.885 1.00 0.00 H \nATOM 101 HXT ARG A 153 -6.681 25.312 65.394 1.00 0.00 H \nATOM 102 N ARG A 157 -4.127 20.904 62.725 1.00 8.55 N \nATOM 103 CA ARG A 157 -5.172 20.363 61.859 1.00 8.47 C \nATOM 104 C ARG A 157 -4.720 20.267 60.397 1.00 9.43 C \nATOM 105 O ARG A 157 -3.933 21.092 59.930 1.00 9.59 O \nATOM 106 CB ARG A 157 -6.469 21.193 61.962 1.00 9.44 C \nATOM 107 CG ARG A 157 -6.968 21.392 63.403 1.00 10.98 C \nATOM 108 CD ARG A 157 -8.476 21.640 63.524 1.00 10.53 C \nATOM 109 NE ARG A 157 -9.258 20.423 63.262 1.00 10.71 N \nATOM 110 CZ ARG A 157 -10.596 20.361 63.165 1.00 10.40 C \nATOM 111 NH1 ARG A 157 -11.196 19.186 62.954 1.00 9.28 N \nATOM 112 NH2 ARG A 157 -11.362 21.453 63.265 1.00 8.91 N1+\nATOM 113 H ARG A 157 -4.175 21.894 62.921 1.00 0.00 H \nATOM 114 HA ARG A 157 -5.382 19.351 62.202 1.00 0.00 H \nATOM 115 HB3 ARG A 157 -7.239 20.682 61.382 1.00 0.00 H \nATOM 116 HB2 ARG A 157 -6.343 22.170 61.494 1.00 0.00 H \nATOM 117 HG3 ARG A 157 -6.395 22.142 63.939 1.00 0.00 H \nATOM 118 HG2 ARG A 157 -6.780 20.454 63.921 1.00 0.00 H \nATOM 119 HD3 ARG A 157 -8.767 22.320 62.724 1.00 0.00 H \nATOM 120 HD2 ARG A 157 -8.734 22.122 64.467 1.00 0.00 H \nATOM 121 HE ARG A 157 -8.724 19.568 63.161 1.00 0.00 H \nATOM 122 HH12 ARG A 157 -12.200 19.175 62.804 1.00 0.00 H \nATOM 123 HH11 ARG A 157 -10.664 18.335 62.824 1.00 0.00 H \nATOM 124 HH22 ARG A 157 -12.362 21.364 63.110 1.00 0.00 H \nATOM 125 HH21 ARG A 157 -10.953 22.367 63.423 1.00 0.00 H \nATOM 126 H ARG A 157 -4.160 20.442 63.623 1.00 0.00 H \nATOM 127 HXT ARG A 157 -5.097 19.468 59.775 1.00 0.00 H \nATOM 128 N TRP A 180 -7.712 24.088 58.800 1.00 9.21 N \nATOM 129 CA TRP A 180 -8.814 23.876 59.742 1.00 7.98 C \nATOM 130 C TRP A 180 -10.214 24.105 59.132 1.00 9.75 C \nATOM 131 O TRP A 180 -11.200 24.006 59.864 1.00 10.44 O \nATOM 132 CB TRP A 180 -8.573 24.743 61.000 1.00 9.17 C \nATOM 133 CG TRP A 180 -8.091 26.158 60.811 1.00 11.94 C \nATOM 134 CD1 TRP A 180 -6.860 26.608 61.144 1.00 10.66 C \nATOM 135 CD2 TRP A 180 -8.794 27.312 60.253 1.00 11.19 C \nATOM 136 NE1 TRP A 180 -6.764 27.953 60.856 1.00 9.93 N \nATOM 137 CE2 TRP A 180 -7.919 28.440 60.285 1.00 9.83 C \nATOM 138 CE3 TRP A 180 -10.087 27.531 59.728 1.00 9.25 C \nATOM 139 CZ2 TRP A 180 -8.302 29.707 59.811 1.00 11.68 C \nATOM 140 CZ3 TRP A 180 -10.488 28.796 59.257 1.00 9.65 C \nATOM 141 CH2 TRP A 180 -9.597 29.885 59.296 1.00 11.14 C \nATOM 142 H TRP A 180 -7.582 25.048 58.506 1.00 0.00 H \nATOM 143 HA TRP A 180 -8.836 22.834 60.068 1.00 0.00 H \nATOM 144 HB3 TRP A 180 -7.823 24.241 61.612 1.00 0.00 H \nATOM 145 HB2 TRP A 180 -9.468 24.775 61.618 1.00 0.00 H \nATOM 146 HD1 TRP A 180 -6.086 26.000 61.591 1.00 0.00 H \nATOM 147 HE1 TRP A 180 -5.943 28.508 61.060 1.00 0.00 H \nATOM 148 HE3 TRP A 180 -10.785 26.713 59.701 1.00 0.00 H \nATOM 149 HZ2 TRP A 180 -7.615 30.539 59.842 1.00 0.00 H \nATOM 150 HZ3 TRP A 180 -11.487 28.928 58.870 1.00 0.00 H \nATOM 151 HH2 TRP A 180 -9.908 30.853 58.933 1.00 0.00 H \nATOM 152 H TRP A 180 -6.844 23.795 59.225 1.00 0.00 H \nATOM 153 N SER A 181 -10.291 24.377 57.819 1.00 11.88 N \nATOM 154 CA SER A 181 -11.530 24.456 57.041 1.00 9.82 C \nATOM 155 C SER A 181 -11.202 24.024 55.606 1.00 11.92 C \nATOM 156 O SER A 181 -10.219 24.525 55.062 1.00 11.06 O \nATOM 157 CB SER A 181 -12.134 25.873 57.129 1.00 10.72 C \nATOM 158 OG SER A 181 -13.338 25.969 56.397 1.00 12.05 O \nATOM 159 H SER A 181 -9.439 24.457 57.283 1.00 0.00 H \nATOM 160 HA SER A 181 -12.253 23.753 57.451 1.00 0.00 H \nATOM 161 HB3 SER A 181 -11.433 26.625 56.768 1.00 0.00 H \nATOM 162 HB2 SER A 181 -12.361 26.117 58.164 1.00 0.00 H \nATOM 163 HG SER A 181 -13.984 25.389 56.825 1.00 0.00 H \nATOM 164 HXT SER A 181 -11.805 23.303 55.074 1.00 0.00 H \nATOM 165 N ILE A 224 -12.125 35.097 59.889 1.00 11.46 N \nATOM 166 CA ILE A 224 -12.117 33.645 59.713 1.00 10.29 C \nATOM 167 C ILE A 224 -12.639 33.252 58.317 1.00 13.28 C \nATOM 168 O ILE A 224 -13.824 32.957 58.159 1.00 10.61 O \nATOM 169 CB ILE A 224 -12.911 32.887 60.832 1.00 12.92 C \nATOM 170 CG1 ILE A 224 -12.420 33.273 62.248 1.00 11.26 C \nATOM 171 CG2 ILE A 224 -12.855 31.349 60.682 1.00 11.02 C \nATOM 172 CD1 ILE A 224 -13.434 32.978 63.361 1.00 16.14 C \nATOM 173 H ILE A 224 -11.221 35.490 60.125 1.00 0.00 H \nATOM 174 HA ILE A 224 -11.072 33.335 59.776 1.00 0.00 H \nATOM 175 HB ILE A 224 -13.959 33.183 60.763 1.00 0.00 H \nATOM 176 HG13 ILE A 224 -12.191 34.336 62.307 1.00 0.00 H \nATOM 177 HG12 ILE A 224 -11.483 32.759 62.460 1.00 0.00 H \nATOM 178 HG21 ILE A 224 -13.408 30.848 61.474 1.00 0.00 H \nATOM 179 HG22 ILE A 224 -13.273 30.995 59.742 1.00 0.00 H \nATOM 180 HG23 ILE A 224 -11.826 30.997 60.734 1.00 0.00 H \nATOM 181 HD11 ILE A 224 -13.111 33.422 64.302 1.00 0.00 H \nATOM 182 HD12 ILE A 224 -14.416 33.388 63.123 1.00 0.00 H \nATOM 183 HD13 ILE A 224 -13.546 31.907 63.526 1.00 0.00 H \nATOM 184 H ILE A 224 -12.426 35.539 59.032 1.00 0.00 H \nATOM 185 N LEU A 225 -11.732 33.247 57.326 1.00 10.72 N \nATOM 186 CA LEU A 225 -11.984 32.682 55.999 1.00 12.26 C \nATOM 187 C LEU A 225 -12.280 31.177 56.140 1.00 13.68 C \nATOM 188 O LEU A 225 -11.515 30.470 56.791 1.00 9.13 O \nATOM 189 CB LEU A 225 -10.774 32.993 55.085 1.00 9.93 C \nATOM 190 CG LEU A 225 -10.816 32.423 53.650 1.00 12.87 C \nATOM 191 CD1 LEU A 225 -12.087 32.822 52.887 1.00 12.47 C \nATOM 192 CD2 LEU A 225 -9.548 32.814 52.864 1.00 11.40 C \nATOM 193 H LEU A 225 -10.785 33.538 57.514 1.00 0.00 H \nATOM 194 HA LEU A 225 -12.863 33.183 55.589 1.00 0.00 H \nATOM 195 HB3 LEU A 225 -9.871 32.614 55.559 1.00 0.00 H \nATOM 196 HB2 LEU A 225 -10.653 34.076 55.030 1.00 0.00 H \nATOM 197 HG LEU A 225 -10.813 31.336 53.719 1.00 0.00 H \nATOM 198 HD11 LEU A 225 -11.986 32.595 51.826 1.00 0.00 H \nATOM 199 HD12 LEU A 225 -12.961 32.277 53.243 1.00 0.00 H \nATOM 200 HD13 LEU A 225 -12.288 33.889 52.986 1.00 0.00 H \nATOM 201 HD21 LEU A 225 -9.052 31.929 52.467 1.00 0.00 H \nATOM 202 HD22 LEU A 225 -9.771 33.468 52.020 1.00 0.00 H \nATOM 203 HD23 LEU A 225 -8.822 33.338 53.488 1.00 0.00 H \nATOM 204 N ARG A 226 -13.419 30.738 55.597 1.00 10.17 N \nATOM 205 CA ARG A 226 -13.955 29.392 55.786 1.00 12.01 C \nATOM 206 C ARG A 226 -14.736 28.966 54.538 1.00 12.87 C \nATOM 207 O ARG A 226 -15.079 29.806 53.708 1.00 11.41 O \nATOM 208 CB ARG A 226 -14.772 29.325 57.100 1.00 9.96 C \nATOM 209 CG ARG A 226 -15.938 30.328 57.251 1.00 13.85 C \nATOM 210 CD ARG A 226 -16.439 30.386 58.703 1.00 10.55 C \nATOM 211 NE ARG A 226 -17.623 31.241 58.887 1.00 12.85 N \nATOM 212 CZ ARG A 226 -17.658 32.586 58.937 1.00 20.17 C \nATOM 213 NH1 ARG A 226 -16.566 33.338 58.757 1.00 13.78 N \nATOM 214 NH2 ARG A 226 -18.816 33.201 59.196 1.00 13.82 N1+\nATOM 215 H ARG A 226 -14.017 31.381 55.092 1.00 0.00 H \nATOM 216 HA ARG A 226 -13.120 28.695 55.876 1.00 0.00 H \nATOM 217 HB3 ARG A 226 -14.073 29.491 57.921 1.00 0.00 H \nATOM 218 HB2 ARG A 226 -15.149 28.312 57.245 1.00 0.00 H \nATOM 219 HG3 ARG A 226 -16.747 30.137 56.547 1.00 0.00 H \nATOM 220 HG2 ARG A 226 -15.558 31.319 57.015 1.00 0.00 H \nATOM 221 HD3 ARG A 226 -15.662 30.813 59.337 1.00 0.00 H \nATOM 222 HD2 ARG A 226 -16.626 29.380 59.081 1.00 0.00 H \nATOM 223 HE ARG A 226 -18.495 30.747 59.025 1.00 0.00 H \nATOM 224 HH12 ARG A 226 -16.620 34.343 58.873 1.00 0.00 H \nATOM 225 HH11 ARG A 226 -15.665 32.920 58.549 1.00 0.00 H \nATOM 226 HH22 ARG A 226 -18.861 34.209 59.252 1.00 0.00 H \nATOM 227 HH21 ARG A 226 -19.646 32.648 59.409 1.00 0.00 H \nATOM 228 N THR A 227 -14.959 27.651 54.415 1.00 12.10 N \nATOM 229 CA THR A 227 -15.551 27.029 53.233 1.00 8.48 C \nATOM 230 C THR A 227 -16.509 25.881 53.637 1.00 12.69 C \nATOM 231 O THR A 227 -17.070 25.922 54.734 1.00 11.33 O \nATOM 232 CB THR A 227 -14.444 26.639 52.200 1.00 11.39 C \nATOM 233 OG1 THR A 227 -14.969 26.220 50.953 1.00 11.05 O \nATOM 234 CG2 THR A 227 -13.490 25.533 52.681 1.00 9.43 C \nATOM 235 H THR A 227 -14.644 27.017 55.138 1.00 0.00 H \nATOM 236 HA THR A 227 -16.206 27.755 52.750 1.00 0.00 H \nATOM 237 HB THR A 227 -13.849 27.528 51.991 1.00 0.00 H \nATOM 238 HG1 THR A 227 -15.485 26.941 50.577 1.00 0.00 H \nATOM 239 HG21 THR A 227 -12.712 25.332 51.944 1.00 0.00 H \nATOM 240 HG22 THR A 227 -12.991 25.813 53.608 1.00 0.00 H \nATOM 241 HG23 THR A 227 -14.019 24.601 52.865 1.00 0.00 H \nATOM 242 HXT THR A 227 -16.688 25.051 52.970 1.00 0.00 H \nATOM 243 N GLU A 229 -16.765 22.339 54.151 1.00 8.83 N \nATOM 244 CA GLU A 229 -16.631 21.174 55.047 1.00 9.31 C \nATOM 245 C GLU A 229 -17.253 19.874 54.474 1.00 7.80 C \nATOM 246 O GLU A 229 -17.353 18.883 55.197 1.00 10.71 O \nATOM 247 CB GLU A 229 -17.112 21.468 56.496 1.00 8.34 C \nATOM 248 CG GLU A 229 -16.717 22.828 57.124 1.00 8.70 C \nATOM 249 CD GLU A 229 -15.221 23.121 57.280 1.00 14.49 C \nATOM 250 OE1 GLU A 229 -14.388 22.316 56.812 1.00 11.56 O \nATOM 251 OE2 GLU A 229 -14.930 24.184 57.872 1.00 12.67 O1-\nATOM 252 H GLU A 229 -15.915 22.597 53.668 1.00 0.00 H \nATOM 253 HA GLU A 229 -15.565 20.961 55.088 1.00 0.00 H \nATOM 254 HB3 GLU A 229 -16.749 20.675 57.148 1.00 0.00 H \nATOM 255 HB2 GLU A 229 -18.196 21.381 56.538 1.00 0.00 H \nATOM 256 HG3 GLU A 229 -17.168 22.898 58.115 1.00 0.00 H \nATOM 257 HG2 GLU A 229 -17.150 23.643 56.547 1.00 0.00 H \nATOM 258 H GLU A 229 -17.457 22.141 53.442 1.00 0.00 H \nATOM 259 HXT GLU A 229 -17.597 19.833 53.451 1.00 0.00 H \nATOM 260 N ALA A 248 -20.168 35.404 61.927 1.00 15.13 N \nATOM 261 CA ALA A 248 -21.102 34.281 62.060 1.00 15.88 C \nATOM 262 C ALA A 248 -22.414 34.677 62.769 1.00 15.51 C \nATOM 263 O ALA A 248 -23.331 33.859 62.839 1.00 15.42 O \nATOM 264 CB ALA A 248 -20.391 33.156 62.826 1.00 14.16 C \nATOM 265 H ALA A 248 -19.542 35.550 62.705 1.00 0.00 H \nATOM 266 HA ALA A 248 -21.360 33.905 61.069 1.00 0.00 H \nATOM 267 HB1 ALA A 248 -21.003 32.255 62.865 1.00 0.00 H \nATOM 268 HB2 ALA A 248 -19.457 32.889 62.334 1.00 0.00 H \nATOM 269 HB3 ALA A 248 -20.157 33.448 63.850 1.00 0.00 H \nATOM 270 H ALA A 248 -19.582 35.261 61.117 1.00 0.00 H \nATOM 271 HXT ALA A 248 -22.533 35.660 63.201 1.00 0.00 H \nATOM 272 N HIS A 276 -27.515 35.037 54.933 1.00 14.87 N \nATOM 273 CA HIS A 276 -26.276 34.522 55.506 1.00 15.69 C \nATOM 274 C HIS A 276 -26.024 33.119 54.951 1.00 15.99 C \nATOM 275 O HIS A 276 -26.974 32.364 54.746 1.00 15.23 O \nATOM 276 CB HIS A 276 -26.353 34.523 57.045 1.00 16.49 C \nATOM 277 CG HIS A 276 -25.027 34.361 57.735 1.00 17.36 C \nATOM 278 ND1 HIS A 276 -24.671 33.198 58.427 1.00 14.29 N \nATOM 279 CD2 HIS A 276 -23.989 35.265 57.812 1.00 13.73 C \nATOM 280 CE1 HIS A 276 -23.459 33.450 58.899 1.00 15.89 C \nATOM 281 NE2 HIS A 276 -23.006 34.658 58.569 1.00 16.67 N \nATOM 282 H HIS A 276 -28.131 34.344 54.532 1.00 0.00 H \nATOM 283 HA HIS A 276 -25.463 35.178 55.184 1.00 0.00 H \nATOM 284 HB3 HIS A 276 -27.015 33.731 57.384 1.00 0.00 H \nATOM 285 HB2 HIS A 276 -26.787 35.453 57.406 1.00 0.00 H \nATOM 286 HD2 HIS A 276 -23.882 36.263 57.414 1.00 0.00 H \nATOM 287 HE1 HIS A 276 -22.900 32.751 59.498 1.00 0.00 H \nATOM 288 HE2 HIS A 276 -22.124 35.071 58.849 1.00 0.00 H \nATOM 289 H HIS A 276 -28.047 35.509 55.650 1.00 0.00 H \nATOM 290 HXT HIS A 276 -25.017 32.790 54.739 1.00 0.00 H \nATOM 291 N GLU A 278 -22.988 29.775 55.230 1.00 11.59 N \nATOM 292 CA GLU A 278 -21.852 29.017 55.742 1.00 10.97 C \nATOM 293 C GLU A 278 -22.044 27.551 55.333 1.00 12.95 C \nATOM 294 O GLU A 278 -23.182 27.086 55.292 1.00 14.16 O \nATOM 295 CB GLU A 278 -21.762 29.098 57.284 1.00 14.23 C \nATOM 296 CG GLU A 278 -21.172 30.400 57.859 1.00 19.02 C \nATOM 297 CD GLU A 278 -20.895 30.333 59.365 1.00 23.98 C \nATOM 298 OE1 GLU A 278 -20.838 31.422 59.973 1.00 17.64 O \nATOM 299 OE2 GLU A 278 -20.694 29.215 59.887 1.00 29.09 O1-\nATOM 300 H GLU A 278 -23.792 29.207 54.999 1.00 0.00 H \nATOM 301 HA GLU A 278 -20.929 29.385 55.289 1.00 0.00 H \nATOM 302 HB3 GLU A 278 -21.174 28.254 57.644 1.00 0.00 H \nATOM 303 HB2 GLU A 278 -22.762 28.961 57.700 1.00 0.00 H \nATOM 304 HG3 GLU A 278 -21.852 31.230 57.679 1.00 0.00 H \nATOM 305 HG2 GLU A 278 -20.236 30.638 57.354 1.00 0.00 H \nATOM 306 H GLU A 278 -23.287 30.445 55.924 1.00 0.00 H \nATOM 307 N GLU A 279 -20.924 26.834 55.137 1.00 11.33 N \nATOM 308 CA GLU A 279 -20.827 25.367 55.135 1.00 10.95 C \nATOM 309 C GLU A 279 -21.806 24.662 54.168 1.00 12.59 C \nATOM 310 O GLU A 279 -22.713 23.953 54.606 1.00 11.12 O \nATOM 311 CB GLU A 279 -20.941 24.851 56.588 1.00 11.19 C \nATOM 312 CG GLU A 279 -19.817 25.384 57.504 1.00 13.29 C \nATOM 313 CD GLU A 279 -19.951 24.955 58.963 1.00 16.29 C \nATOM 314 OE1 GLU A 279 -21.090 24.667 59.394 1.00 14.75 O \nATOM 315 OE2 GLU A 279 -18.906 24.956 59.650 1.00 13.18 O1-\nATOM 316 H GLU A 279 -20.035 27.311 55.175 1.00 0.00 H \nATOM 317 HA GLU A 279 -19.822 25.145 54.785 1.00 0.00 H \nATOM 318 HB3 GLU A 279 -20.907 23.762 56.594 1.00 0.00 H \nATOM 319 HB2 GLU A 279 -21.917 25.123 56.995 1.00 0.00 H \nATOM 320 HG3 GLU A 279 -19.784 26.472 57.493 1.00 0.00 H \nATOM 321 HG2 GLU A 279 -18.852 25.049 57.126 1.00 0.00 H \nATOM 322 HXT GLU A 279 -21.691 24.794 53.102 1.00 0.00 H \nATOM 323 N LYS A 294 -26.017 26.590 55.505 1.00 12.58 N \nATOM 324 CA LYS A 294 -26.439 26.961 56.857 1.00 12.96 C \nATOM 325 C LYS A 294 -26.515 28.495 56.960 1.00 16.69 C \nATOM 326 O LYS A 294 -25.584 29.174 56.531 1.00 14.39 O \nATOM 327 CB LYS A 294 -25.396 26.383 57.845 1.00 12.46 C \nATOM 328 CG LYS A 294 -25.607 26.723 59.338 1.00 12.70 C \nATOM 329 CD LYS A 294 -24.412 26.345 60.231 1.00 15.46 C \nATOM 330 CE LYS A 294 -23.146 27.164 59.956 1.00 15.61 C \nATOM 331 NZ LYS A 294 -22.102 26.913 60.959 1.00 16.33 N1+\nATOM 332 H LYS A 294 -25.083 26.894 55.258 1.00 0.00 H \nATOM 333 HA LYS A 294 -27.418 26.538 57.087 1.00 0.00 H \nATOM 334 HB3 LYS A 294 -24.416 26.749 57.543 1.00 0.00 H \nATOM 335 HB2 LYS A 294 -25.350 25.299 57.735 1.00 0.00 H \nATOM 336 HG3 LYS A 294 -26.498 26.207 59.697 1.00 0.00 H \nATOM 337 HG2 LYS A 294 -25.802 27.785 59.478 1.00 0.00 H \nATOM 338 HD3 LYS A 294 -24.173 25.291 60.099 1.00 0.00 H \nATOM 339 HD2 LYS A 294 -24.696 26.473 61.273 1.00 0.00 H \nATOM 340 HE3 LYS A 294 -23.381 28.225 59.962 1.00 0.00 H \nATOM 341 HE2 LYS A 294 -22.732 26.927 58.977 1.00 0.00 H \nATOM 342 HZ1 LYS A 294 -21.332 27.545 60.771 1.00 0.00 H \nATOM 343 HZ2 LYS A 294 -22.462 27.087 61.887 1.00 0.00 H \nATOM 344 HZ3 LYS A 294 -21.778 25.958 60.871 1.00 0.00 H \nATOM 345 H LYS A 294 -26.033 25.585 55.411 1.00 0.00 H \nATOM 346 HXT LYS A 294 -27.374 28.976 57.403 1.00 0.00 H \nATOM 347 N ASN A 296 -26.202 30.761 59.918 1.00 13.53 N \nATOM 348 CA ASN A 296 -25.798 30.838 61.321 1.00 13.23 C \nATOM 349 C ASN A 296 -26.393 32.063 62.042 1.00 17.35 C \nATOM 350 O ASN A 296 -26.610 31.986 63.248 1.00 19.26 O \nATOM 351 CB ASN A 296 -24.257 30.840 61.442 1.00 10.66 C \nATOM 352 CG ASN A 296 -23.770 30.140 62.714 1.00 16.08 C \nATOM 353 OD1 ASN A 296 -23.787 28.913 62.800 1.00 13.60 O \nATOM 354 ND2 ASN A 296 -23.340 30.919 63.707 1.00 15.31 N \nATOM 355 H 1 ASN A 296 -25.525 31.061 59.229 1.00 0.00 H \nATOM 356 HA ASN A 296 -26.194 29.979 61.866 1.00 0.00 H \nATOM 357 HB3 ASN A 296 -23.844 31.843 61.354 1.00 0.00 H \nATOM 358 HB2 ASN A 296 -23.826 30.284 60.611 1.00 0.00 H \nATOM 359 HD22 ASN A 296 -23.013 30.512 64.571 1.00 0.00 H \nATOM 360 HD21 ASN A 296 -23.343 31.925 63.599 1.00 0.00 H \nATOM 361 H 2 ASN A 296 -26.423 29.804 59.683 1.00 0.00 H \nATOM 362 HXT ASN A 296 -26.619 32.975 61.510 1.00 0.00 H \nATOM 363 N ASN A 348 -26.501 30.572 65.871 1.00 14.21 N \nATOM 364 CA ASN A 348 -26.311 29.133 66.021 1.00 13.35 C \nATOM 365 C ASN A 348 -26.830 28.423 64.757 1.00 18.76 C \nATOM 366 O ASN A 348 -27.528 29.032 63.946 1.00 13.19 O \nATOM 367 CB ASN A 348 -27.046 28.632 67.297 1.00 16.68 C \nATOM 368 CG ASN A 348 -26.332 27.494 68.041 1.00 30.48 C \nATOM 369 OD1 ASN A 348 -25.654 26.663 67.441 1.00 29.41 O \nATOM 370 ND2 ASN A 348 -26.513 27.429 69.362 1.00 35.45 N \nATOM 371 H 2 ASN A 348 -27.198 30.850 65.194 1.00 0.00 H \nATOM 372 HA ASN A 348 -25.246 28.892 66.061 1.00 0.00 H \nATOM 373 HB3 ASN A 348 -28.082 28.365 67.086 1.00 0.00 H \nATOM 374 HB2 ASN A 348 -27.107 29.451 68.016 1.00 0.00 H \nATOM 375 HD22 ASN A 348 -26.070 26.695 69.895 1.00 0.00 H \nATOM 376 HD21 ASN A 348 -27.077 28.117 69.839 1.00 0.00 H \nATOM 377 H 1 ASN A 348 -26.788 30.968 66.755 1.00 0.00 H \nATOM 378 N GLY A 349 -26.466 27.144 64.625 1.00 13.11 N \nATOM 379 CA GLY A 349 -26.828 26.298 63.500 1.00 13.70 C \nATOM 380 C GLY A 349 -25.870 25.102 63.462 1.00 13.86 C \nATOM 381 O GLY A 349 -24.908 25.018 64.226 1.00 15.11 O \nATOM 382 H GLY A 349 -25.883 26.720 65.336 1.00 0.00 H \nATOM 383 HA3 GLY A 349 -26.756 26.847 62.560 1.00 0.00 H \nATOM 384 HA2 GLY A 349 -27.857 25.959 63.613 1.00 0.00 H \nATOM 385 N VAL A 350 -26.150 24.181 62.535 1.00 9.88 N \nATOM 386 CA VAL A 350 -25.322 23.023 62.207 1.00 9.65 C \nATOM 387 C VAL A 350 -25.319 22.862 60.678 1.00 10.97 C \nATOM 388 O VAL A 350 -26.269 23.291 60.022 1.00 12.07 O \nATOM 389 CB VAL A 350 -25.874 21.730 62.886 1.00 10.16 C \nATOM 390 CG1 VAL A 350 -27.206 21.205 62.310 1.00 8.73 C \nATOM 391 CG2 VAL A 350 -24.846 20.587 62.905 1.00 8.28 C \nATOM 392 H VAL A 350 -26.972 24.303 61.953 1.00 0.00 H \nATOM 393 HA VAL A 350 -24.292 23.198 62.525 1.00 0.00 H \nATOM 394 HB VAL A 350 -26.069 21.987 63.928 1.00 0.00 H \nATOM 395 HG11 VAL A 350 -27.583 20.379 62.912 1.00 0.00 H \nATOM 396 HG12 VAL A 350 -27.968 21.984 62.297 1.00 0.00 H \nATOM 397 HG13 VAL A 350 -27.092 20.822 61.296 1.00 0.00 H \nATOM 398 HG21 VAL A 350 -25.208 19.744 63.495 1.00 0.00 H \nATOM 399 HG22 VAL A 350 -24.631 20.211 61.905 1.00 0.00 H \nATOM 400 HG23 VAL A 350 -23.909 20.916 63.350 1.00 0.00 H \nATOM 401 HXT VAL A 350 -24.493 22.377 60.179 1.00 0.00 H \nATOM 402 N ARG A 372 -27.859 18.442 68.747 1.00 11.34 N \nATOM 403 CA ARG A 372 -27.325 17.594 67.678 1.00 11.31 C \nATOM 404 C ARG A 372 -27.441 16.114 68.078 1.00 12.80 C \nATOM 405 O ARG A 372 -26.436 15.481 68.402 1.00 12.85 O \nATOM 406 CB ARG A 372 -25.868 18.006 67.361 1.00 8.66 C \nATOM 407 CG ARG A 372 -25.715 19.458 66.876 1.00 11.41 C \nATOM 408 CD ARG A 372 -24.249 19.867 66.688 1.00 13.71 C \nATOM 409 NE ARG A 372 -24.141 21.218 66.123 1.00 13.23 N \nATOM 410 CZ ARG A 372 -22.993 21.880 65.907 1.00 13.90 C \nATOM 411 NH1 ARG A 372 -21.803 21.321 66.169 1.00 12.27 N \nATOM 412 NH2 ARG A 372 -23.036 23.126 65.426 1.00 12.51 N1+\nATOM 413 H ARG A 372 -27.174 18.835 69.375 1.00 0.00 H \nATOM 414 HA ARG A 372 -27.919 17.741 66.774 1.00 0.00 H \nATOM 415 HB3 ARG A 372 -25.470 17.341 66.594 1.00 0.00 H \nATOM 416 HB2 ARG A 372 -25.244 17.858 68.244 1.00 0.00 H \nATOM 417 HG3 ARG A 372 -26.130 20.108 67.647 1.00 0.00 H \nATOM 418 HG2 ARG A 372 -26.291 19.646 65.970 1.00 0.00 H \nATOM 419 HD3 ARG A 372 -23.684 19.133 66.117 1.00 0.00 H \nATOM 420 HD2 ARG A 372 -23.782 19.929 67.671 1.00 0.00 H \nATOM 421 HE ARG A 372 -25.009 21.683 65.901 1.00 0.00 H \nATOM 422 HH12 ARG A 372 -20.948 21.850 66.006 1.00 0.00 H \nATOM 423 HH11 ARG A 372 -21.745 20.382 66.534 1.00 0.00 H \nATOM 424 HH22 ARG A 372 -22.175 23.665 65.335 1.00 0.00 H \nATOM 425 HH21 ARG A 372 -23.911 23.582 65.200 1.00 0.00 H \nATOM 426 H ARG A 372 -28.354 19.224 68.342 1.00 0.00 H \nATOM 427 HXT ARG A 372 -28.406 15.630 68.074 1.00 0.00 H \nATOM 428 N TYR A 406 -22.784 17.299 62.012 1.00 12.80 N \nATOM 429 CA TYR A 406 -22.741 17.740 60.616 1.00 11.02 C \nATOM 430 C TYR A 406 -23.218 16.649 59.649 1.00 11.74 C \nATOM 431 O TYR A 406 -23.071 15.463 59.930 1.00 11.33 O \nATOM 432 CB TYR A 406 -21.296 18.163 60.255 1.00 11.37 C \nATOM 433 CG TYR A 406 -20.829 19.526 60.749 1.00 10.57 C \nATOM 434 CD1 TYR A 406 -21.420 20.160 61.866 1.00 13.74 C \nATOM 435 CD2 TYR A 406 -19.816 20.200 60.033 1.00 11.01 C \nATOM 436 CE1 TYR A 406 -21.045 21.464 62.228 1.00 13.39 C \nATOM 437 CE2 TYR A 406 -19.447 21.511 60.387 1.00 9.69 C \nATOM 438 CZ TYR A 406 -20.074 22.144 61.477 1.00 11.35 C \nATOM 439 OH TYR A 406 -19.762 23.426 61.801 1.00 10.87 O \nATOM 440 H TYR A 406 -21.879 17.217 62.461 1.00 0.00 H \nATOM 441 HA TYR A 406 -23.404 18.600 60.515 1.00 0.00 H \nATOM 442 HB3 TYR A 406 -21.216 18.212 59.168 1.00 0.00 H \nATOM 443 HB2 TYR A 406 -20.578 17.399 60.553 1.00 0.00 H \nATOM 444 HD1 TYR A 406 -22.181 19.674 62.451 1.00 0.00 H \nATOM 445 HD2 TYR A 406 -19.342 19.730 59.184 1.00 0.00 H \nATOM 446 HE1 TYR A 406 -21.519 21.950 63.069 1.00 0.00 H \nATOM 447 HE2 TYR A 406 -18.697 22.034 59.812 1.00 0.00 H \nATOM 448 HH TYR A 406 -19.338 23.905 61.076 1.00 0.00 H \nATOM 449 H TYR A 406 -23.320 17.959 62.558 1.00 0.00 H \nATOM 450 HXT TYR A 406 -23.685 16.929 58.717 1.00 0.00 H \nATOM 451 N ILE A 429 -20.826 12.941 66.436 1.00 9.50 N \nATOM 452 CA ILE A 429 -19.949 13.630 67.392 1.00 7.54 C \nATOM 453 C ILE A 429 -20.036 12.989 68.788 1.00 10.38 C \nATOM 454 O ILE A 429 -21.124 12.942 69.360 1.00 10.98 O \nATOM 455 CB ILE A 429 -20.282 15.150 67.566 1.00 9.22 C \nATOM 456 CG1 ILE A 429 -20.232 15.910 66.224 1.00 7.98 C \nATOM 457 CG2 ILE A 429 -19.366 15.865 68.596 1.00 8.30 C \nATOM 458 CD1 ILE A 429 -20.764 17.351 66.297 1.00 12.98 C \nATOM 459 H ILE A 429 -21.565 13.502 66.033 1.00 0.00 H \nATOM 460 HA ILE A 429 -18.930 13.542 67.013 1.00 0.00 H \nATOM 461 HB ILE A 429 -21.306 15.227 67.933 1.00 0.00 H \nATOM 462 HG13 ILE A 429 -20.816 15.378 65.476 1.00 0.00 H \nATOM 463 HG12 ILE A 429 -19.204 15.921 65.860 1.00 0.00 H \nATOM 464 HG21 ILE A 429 -19.597 16.926 68.678 1.00 0.00 H \nATOM 465 HG22 ILE A 429 -19.467 15.464 69.605 1.00 0.00 H \nATOM 466 HG23 ILE A 429 -18.316 15.780 68.311 1.00 0.00 H \nATOM 467 HD11 ILE A 429 -21.129 17.684 65.327 1.00 0.00 H \nATOM 468 HD12 ILE A 429 -21.589 17.440 67.004 1.00 0.00 H \nATOM 469 HD13 ILE A 429 -19.980 18.044 66.601 1.00 0.00 H \nATOM 470 H ILE A 429 -20.277 12.599 65.660 1.00 0.00 H \nATOM 471 HXT ILE A 429 -19.157 12.583 69.266 1.00 0.00 H \nCONECT 1 2 12 25 26\nCONECT 2 3 5 13\nCONECT 3 4 4 27\nCONECT 5 6 14 15\nCONECT 6 7 16 17\nCONECT 7 8 18 19\nCONECT 8 9 20\nCONECT 9 10 11 11\nCONECT 10 21 22\nCONECT 11 23 24\nCONECT 27 28 36\nCONECT 28 29 31 37\nCONECT 29 30 30 42\nCONECT 31 32 38 39\nCONECT 32 33 40 41\nCONECT 33 34 34 35\nCONECT 43 44 51 62\nCONECT 44 45 47 52\nCONECT 45 46 46 63\nCONECT 47 48 53 54\nCONECT 48 49 50 55\nCONECT 49 56 57 58\nCONECT 50 59 60 61\nCONECT 64 65 72 76\nCONECT 65 66 68 73\nCONECT 66 67 67 77\nCONECT 68 69 74 75\nCONECT 69 70 70 71\nCONECT 77 78 88\nCONECT 78 79 81 89\nCONECT 79 80 80 101\nCONECT 81 82 90 91\nCONECT 82 83 92 93\nCONECT 83 84 94 95\nCONECT 84 85 96\nCONECT 85 86 87 87\nCONECT 86 97 98\nCONECT 87 99 100\nCONECT 102 103 113 126\nCONECT 103 104 106 114\nCONECT 104 105 105 127\nCONECT 106 107 115 116\nCONECT 107 108 117 118\nCONECT 108 109 119 120\nCONECT 109 110 121\nCONECT 110 111 112 112\nCONECT 111 122 123\nCONECT 112 124 125\nCONECT 128 129 142 152\nCONECT 129 130 132 143\nCONECT 130 131 131 153\nCONECT 132 133 144 145\nCONECT 133 134 134 135\nCONECT 134 136 146\nCONECT 135 137 137 138\nCONECT 136 137 147\nCONECT 137 139\nCONECT 138 140 140 148\nCONECT 139 141 141 149\nCONECT 140 141 150\nCONECT 141 151\nCONECT 153 154 159\nCONECT 154 155 157 160\nCONECT 155 156 156 164\nCONECT 157 158 161 162\nCONECT 158 163\nCONECT 165 166 173 184\nCONECT 166 167 169 174\nCONECT 167 168 168 185\nCONECT 169 170 171 175\nCONECT 170 172 176 177\nCONECT 171 178 179 180\nCONECT 172 181 182 183\nCONECT 185 186 193\nCONECT 186 187 189 194\nCONECT 187 188 188 204\nCONECT 189 190 195 196\nCONECT 190 191 192 197\nCONECT 191 198 199 200\nCONECT 192 201 202 203\nCONECT 204 205 215\nCONECT 205 206 208 216\nCONECT 206 207 207 228\nCONECT 208 209 217 218\nCONECT 209 210 219 220\nCONECT 210 211 221 222\nCONECT 211 212 223\nCONECT 212 213 214 214\nCONECT 213 224 225\nCONECT 214 226 227\nCONECT 228 229 235\nCONECT 229 230 232 236\nCONECT 230 231 231 242\nCONECT 232 233 234 237\nCONECT 233 238\nCONECT 234 239 240 241\nCONECT 243 244 252 258\nCONECT 244 245 247 253\nCONECT 245 246 246 259\nCONECT 247 248 254 255\nCONECT 248 249 256 257\nCONECT 249 250 250 251\nCONECT 260 261 265 270\nCONECT 261 262 264 266\nCONECT 262 263 263 271\nCONECT 264 267 268 269\nCONECT 272 273 282 289\nCONECT 273 274 276 283\nCONECT 274 275 275 290\nCONECT 276 277 284 285\nCONECT 277 278 279 279\nCONECT 278 280 280\nCONECT 279 281 286\nCONECT 280 281 287\nCONECT 281 288\nCONECT 291 292 300 306\nCONECT 292 293 295 301\nCONECT 293 294 294 307\nCONECT 295 296 302 303\nCONECT 296 297 304 305\nCONECT 297 298 298 299\nCONECT 307 308 316\nCONECT 308 309 311 317\nCONECT 309 310 310 322\nCONECT 311 312 318 319\nCONECT 312 313 320 321\nCONECT 313 314 314 315\nCONECT 323 324 332 345\nCONECT 324 325 327 333\nCONECT 325 326 326 346\nCONECT 327 328 334 335\nCONECT 328 329 336 337\nCONECT 329 330 338 339\nCONECT 330 331 340 341\nCONECT 331 342 343 344\nCONECT 347 348 355 361\nCONECT 348 349 351 356\nCONECT 349 350 350 362\nCONECT 351 352 357 358\nCONECT 352 353 353 354\nCONECT 354 359 360\nCONECT 363 364 371 377\nCONECT 364 365 367 372\nCONECT 365 366 366 378\nCONECT 367 368 373 374\nCONECT 368 369 369 370\nCONECT 370 375 376\nCONECT 378 379 382\nCONECT 379 380 383 384\nCONECT 380 381 381 385\nCONECT 385 386 392\nCONECT 386 387 389 393\nCONECT 387 388 388 401\nCONECT 389 390 391 394\nCONECT 390 395 396 397\nCONECT 391 398 399 400\nCONECT 402 403 413 426\nCONECT 403 404 406 414\nCONECT 404 405 405 427\nCONECT 406 407 415 416\nCONECT 407 408 417 418\nCONECT 408 409 419 420\nCONECT 409 410 421\nCONECT 410 411 412 412\nCONECT 411 422 423\nCONECT 412 424 425\nCONECT 428 429 440 449\nCONECT 429 430 432 441\nCONECT 430 431 431 450\nCONECT 432 433 442 443\nCONECT 433 434 434 435\nCONECT 434 436 444\nCONECT 435 437 437 445\nCONECT 436 438 438 446\nCONECT 437 438 447\nCONECT 438 439\nCONECT 439 448\nCONECT 451 452 459 470\nCONECT 452 453 455 460\nCONECT 453 454 454 471\nCONECT 455 456 457 461\nCONECT 456 458 462 463\nCONECT 457 464 465 466\nCONECT 458 467 468 469\nEND\n'

mittinatten commented 4 years ago

I agree that that could be useful. Unfortunately, I'm afraid it might involve a major rewrite of the underlying C code, so I'm not sure how feasible it is. As it is now, the implementation is pretty tightly coupled to the C File API (maybe too tightly). And unlike many other languages, the standard library provides no straight-forward way to wrap a string as an in-memory file (as far as I know).

An alternative, that may or may not be relevant for your case, is to add the atoms one by one from memory using Structure.addAtom

xiaolinpan commented 4 years ago

Thank you for your help! I'll try to do it!

mittinatten commented 4 years ago

Good luck! I'll close the issue for now, feel free to reopen if necessary.