USER MOD reduce.3.24.130724 H: found=0, std=0, add=219, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 220 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 19 SER OG : rot 180:sc= -1 USER MOD Set 1.2: A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.1: A 6 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0829) USER MOD Set 2.2: A 9 THR OG1 : rot -120:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 GLN : amide:sc= 0 X(o=0,f=-0.075) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ -138:sc= -0.321 (180deg=-1.11!) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 17 N LEU A 2 -3.569 14.240 -5.716 1.00 0.00 N ATOM 18 CA LEU A 2 -4.912 14.609 -6.133 1.00 0.00 C ATOM 19 C LEU A 2 -5.581 15.457 -5.036 1.00 0.00 C ATOM 20 O LEU A 2 -5.087 16.532 -4.701 1.00 0.00 O ATOM 21 CB LEU A 2 -5.718 13.335 -6.455 1.00 0.00 C ATOM 22 CG LEU A 2 -4.889 12.131 -6.899 1.00 0.00 C ATOM 23 CD1 LEU A 2 -4.365 11.374 -5.686 1.00 0.00 C ATOM 24 CD2 LEU A 2 -5.724 11.215 -7.780 1.00 0.00 C ATOM 0 HA LEU A 2 -4.873 15.215 -7.038 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -6.291 13.054 -5.571 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -6.437 13.569 -7.240 1.00 0.00 H new ATOM 0 HG LEU A 2 -4.037 12.486 -7.478 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -3.776 10.519 -6.017 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -3.739 12.035 -5.087 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -5.204 11.025 -5.084 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -5.122 10.361 -8.090 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -6.591 10.864 -7.221 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -6.058 11.763 -8.661 1.00 0.00 H new ATOM 36 N SER A 3 -6.678 14.970 -4.459 1.00 0.00 N ATOM 37 CA SER A 3 -7.366 15.680 -3.391 1.00 0.00 C ATOM 38 C SER A 3 -7.728 14.706 -2.275 1.00 0.00 C ATOM 39 O SER A 3 -8.283 15.094 -1.247 1.00 0.00 O ATOM 40 CB SER A 3 -8.626 16.363 -3.925 1.00 0.00 C ATOM 41 OG SER A 3 -8.914 17.544 -3.198 1.00 0.00 O ATOM 0 H SER A 3 -7.108 14.082 -4.717 1.00 0.00 H new ATOM 0 HA SER A 3 -6.702 16.448 -2.995 1.00 0.00 H new ATOM 0 HB2 SER A 3 -8.493 16.605 -4.979 1.00 0.00 H new ATOM 0 HB3 SER A 3 -9.471 15.677 -3.859 1.00 0.00 H new ATOM 0 HG SER A 3 -9.723 17.962 -3.560 1.00 0.00 H new ATOM 47 N ARG A 4 -7.429 13.428 -2.507 1.00 0.00 N ATOM 48 CA ARG A 4 -7.734 12.375 -1.556 1.00 0.00 C ATOM 49 C ARG A 4 -6.475 11.678 -1.082 1.00 0.00 C ATOM 50 O ARG A 4 -6.375 11.233 0.060 1.00 0.00 O ATOM 51 CB ARG A 4 -8.639 11.352 -2.237 1.00 0.00 C ATOM 52 CG ARG A 4 -7.921 10.470 -3.258 1.00 0.00 C ATOM 53 CD ARG A 4 -8.776 10.251 -4.494 1.00 0.00 C ATOM 54 NE ARG A 4 -9.966 9.455 -4.202 1.00 0.00 N ATOM 55 CZ ARG A 4 -11.071 9.471 -4.947 1.00 0.00 C ATOM 56 NH1 ARG A 4 -11.138 10.230 -6.033 1.00 0.00 N ATOM 57 NH2 ARG A 4 -12.110 8.723 -4.605 1.00 0.00 N ATOM 0 H ARG A 4 -6.971 13.101 -3.357 1.00 0.00 H new ATOM 0 HA ARG A 4 -8.226 12.819 -0.691 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -9.089 10.716 -1.475 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -9.454 11.877 -2.735 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -6.977 10.934 -3.543 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -7.679 9.508 -2.805 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -9.076 11.216 -4.903 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -8.184 9.751 -5.260 1.00 0.00 H new ATOM 0 HE ARG A 4 -9.950 8.852 -3.380 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -10.341 10.806 -6.302 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -11.987 10.237 -6.599 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -12.064 8.136 -3.772 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -12.956 8.735 -5.174 1.00 0.00 H new ATOM 71 N GLY A 5 -5.542 11.550 -2.000 1.00 0.00 N ATOM 72 CA GLY A 5 -4.308 10.863 -1.721 1.00 0.00 C ATOM 73 C GLY A 5 -4.381 9.435 -2.211 1.00 0.00 C ATOM 74 O GLY A 5 -3.801 8.533 -1.607 1.00 0.00 O ATOM 0 H GLY A 5 -5.619 11.916 -2.949 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -3.479 11.379 -2.205 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -4.110 10.877 -0.649 1.00 0.00 H new ATOM 78 N LYS A 6 -5.104 9.235 -3.323 1.00 0.00 N ATOM 79 CA LYS A 6 -5.267 7.907 -3.914 1.00 0.00 C ATOM 80 C LYS A 6 -3.928 7.240 -4.151 1.00 0.00 C ATOM 81 O LYS A 6 -3.859 6.030 -4.349 1.00 0.00 O ATOM 82 CB LYS A 6 -6.067 7.965 -5.192 1.00 0.00 C ATOM 83 CG LYS A 6 -7.395 7.226 -5.115 1.00 0.00 C ATOM 84 CD LYS A 6 -7.858 6.766 -6.489 1.00 0.00 C ATOM 85 CE LYS A 6 -9.158 5.978 -6.409 1.00 0.00 C ATOM 86 NZ LYS A 6 -9.033 4.630 -7.032 1.00 0.00 N ATOM 0 H LYS A 6 -5.584 9.980 -3.828 1.00 0.00 H new ATOM 0 HA LYS A 6 -5.823 7.302 -3.198 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -6.256 9.008 -5.445 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -5.472 7.543 -6.002 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -7.295 6.363 -4.456 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -8.150 7.877 -4.675 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -7.997 7.633 -7.136 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -7.085 6.148 -6.946 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -9.452 5.869 -5.365 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -9.951 6.536 -6.907 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -9.970 4.181 -7.078 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -8.647 4.726 -7.993 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -8.395 4.041 -6.460 1.00 0.00 H new ATOM 100 N LYS A 7 -2.852 8.012 -4.065 1.00 0.00 N ATOM 101 CA LYS A 7 -1.516 7.445 -4.191 1.00 0.00 C ATOM 102 C LYS A 7 -1.418 6.269 -3.227 1.00 0.00 C ATOM 103 O LYS A 7 -0.625 5.348 -3.393 1.00 0.00 O ATOM 104 CB LYS A 7 -0.464 8.489 -3.840 1.00 0.00 C ATOM 105 CG LYS A 7 -0.437 8.885 -2.368 1.00 0.00 C ATOM 106 CD LYS A 7 -1.053 10.255 -2.148 1.00 0.00 C ATOM 107 CE LYS A 7 -1.333 10.512 -0.677 1.00 0.00 C ATOM 108 NZ LYS A 7 -0.125 11.005 0.043 1.00 0.00 N ATOM 0 H LYS A 7 -2.877 9.020 -3.910 1.00 0.00 H new ATOM 0 HA LYS A 7 -1.341 7.118 -5.216 1.00 0.00 H new ATOM 0 HB2 LYS A 7 0.518 8.106 -4.119 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -0.640 9.381 -4.441 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -0.978 8.143 -1.781 1.00 0.00 H new ATOM 0 HG3 LYS A 7 0.592 8.886 -2.009 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -0.380 11.023 -2.531 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -1.981 10.333 -2.715 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -2.135 11.244 -0.583 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -1.684 9.593 -0.209 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -0.359 11.168 1.043 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 0.633 10.296 -0.024 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 0.196 11.896 -0.387 1.00 0.00 H new ATOM 122 N TRP A 8 -2.287 6.338 -2.230 1.00 0.00 N ATOM 123 CA TRP A 8 -2.411 5.304 -1.203 1.00 0.00 C ATOM 124 C TRP A 8 -3.116 4.117 -1.795 1.00 0.00 C ATOM 125 O TRP A 8 -2.767 2.980 -1.519 1.00 0.00 O ATOM 126 CB TRP A 8 -3.223 5.779 0.010 1.00 0.00 C ATOM 127 CG TRP A 8 -4.707 5.669 -0.206 1.00 0.00 C ATOM 128 CD1 TRP A 8 -5.392 6.270 -1.193 1.00 0.00 C ATOM 129 CD2 TRP A 8 -5.669 4.912 0.539 1.00 0.00 C ATOM 130 NE1 TRP A 8 -6.718 5.970 -1.135 1.00 0.00 N ATOM 131 CE2 TRP A 8 -6.926 5.141 -0.063 1.00 0.00 C ATOM 132 CE3 TRP A 8 -5.603 4.075 1.654 1.00 0.00 C ATOM 133 CZ2 TRP A 8 -8.096 4.564 0.418 1.00 0.00 C ATOM 134 CZ3 TRP A 8 -6.764 3.504 2.128 1.00 0.00 C ATOM 135 CH2 TRP A 8 -7.996 3.755 1.516 1.00 0.00 C ATOM 0 H TRP A 8 -2.933 7.118 -2.106 1.00 0.00 H new ATOM 0 HA TRP A 8 -1.405 5.055 -0.866 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -2.942 5.190 0.883 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -2.968 6.816 0.230 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -4.946 6.911 -1.939 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -7.435 6.305 -1.779 1.00 0.00 H new ATOM 0 HE3 TRP A 8 -4.657 3.878 2.137 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -9.048 4.748 -0.058 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -6.722 2.851 2.987 1.00 0.00 H new ATOM 0 HH2 TRP A 8 -8.888 3.300 1.919 1.00 0.00 H new ATOM 146 N THR A 9 -4.112 4.423 -2.630 1.00 0.00 N ATOM 147 CA THR A 9 -4.912 3.418 -3.304 1.00 0.00 C ATOM 148 C THR A 9 -3.977 2.459 -3.977 1.00 0.00 C ATOM 149 O THR A 9 -4.257 1.282 -4.116 1.00 0.00 O ATOM 150 CB THR A 9 -5.861 4.063 -4.320 1.00 0.00 C ATOM 151 OG1 THR A 9 -7.198 3.652 -4.090 1.00 0.00 O ATOM 152 CG2 THR A 9 -5.522 3.734 -5.757 1.00 0.00 C ATOM 0 H THR A 9 -4.381 5.381 -2.853 1.00 0.00 H new ATOM 0 HA THR A 9 -5.533 2.889 -2.581 1.00 0.00 H new ATOM 0 HB THR A 9 -5.745 5.137 -4.176 1.00 0.00 H new ATOM 0 HG1 THR A 9 -7.542 3.196 -4.887 1.00 0.00 H new ATOM 0 HG21 THR A 9 -6.235 4.224 -6.420 1.00 0.00 H new ATOM 0 HG22 THR A 9 -4.515 4.085 -5.983 1.00 0.00 H new ATOM 0 HG23 THR A 9 -5.571 2.655 -5.905 1.00 0.00 H new ATOM 160 N GLU A 10 -2.829 2.983 -4.330 1.00 0.00 N ATOM 161 CA GLU A 10 -1.778 2.198 -4.922 1.00 0.00 C ATOM 162 C GLU A 10 -1.514 0.989 -4.036 1.00 0.00 C ATOM 163 O GLU A 10 -1.280 -0.122 -4.509 1.00 0.00 O ATOM 164 CB GLU A 10 -0.546 3.103 -5.034 1.00 0.00 C ATOM 165 CG GLU A 10 0.656 2.664 -4.199 1.00 0.00 C ATOM 166 CD GLU A 10 1.483 1.576 -4.859 1.00 0.00 C ATOM 167 OE1 GLU A 10 0.933 0.488 -5.129 1.00 0.00 O ATOM 168 OE2 GLU A 10 2.687 1.808 -5.097 1.00 0.00 O ATOM 0 H GLU A 10 -2.598 3.970 -4.214 1.00 0.00 H new ATOM 0 HA GLU A 10 -2.044 1.830 -5.913 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -0.244 3.152 -6.080 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -0.827 4.113 -4.735 1.00 0.00 H new ATOM 0 HG2 GLU A 10 1.292 3.528 -4.009 1.00 0.00 H new ATOM 0 HG3 GLU A 10 0.305 2.307 -3.231 1.00 0.00 H new ATOM 175 N LYS A 11 -1.586 1.238 -2.738 1.00 0.00 N ATOM 176 CA LYS A 11 -1.389 0.219 -1.734 1.00 0.00 C ATOM 177 C LYS A 11 -2.572 -0.696 -1.650 1.00 0.00 C ATOM 178 O LYS A 11 -2.449 -1.861 -1.298 1.00 0.00 O ATOM 179 CB LYS A 11 -1.218 0.860 -0.394 1.00 0.00 C ATOM 180 CG LYS A 11 -0.158 1.924 -0.388 1.00 0.00 C ATOM 181 CD LYS A 11 -0.297 2.861 0.808 1.00 0.00 C ATOM 182 CE LYS A 11 -1.380 2.392 1.776 1.00 0.00 C ATOM 183 NZ LYS A 11 -1.347 3.144 3.061 1.00 0.00 N ATOM 0 H LYS A 11 -1.785 2.162 -2.354 1.00 0.00 H new ATOM 0 HA LYS A 11 -0.504 -0.352 -2.014 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -2.167 1.297 -0.082 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -0.963 0.095 0.339 1.00 0.00 H new ATOM 0 HG2 LYS A 11 0.826 1.456 -0.369 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -0.219 2.502 -1.310 1.00 0.00 H new ATOM 0 HD2 LYS A 11 0.656 2.924 1.333 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -0.534 3.865 0.457 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -2.358 2.513 1.311 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -1.251 1.328 1.976 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -2.099 2.793 3.688 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -0.423 3.009 3.519 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -1.496 4.156 2.875 1.00 0.00 H new ATOM 197 N LEU A 12 -3.721 -0.175 -1.975 1.00 0.00 N ATOM 198 CA LEU A 12 -4.913 -0.977 -1.931 1.00 0.00 C ATOM 199 C LEU A 12 -5.124 -1.534 -3.288 1.00 0.00 C ATOM 200 O LEU A 12 -5.575 -2.665 -3.464 1.00 0.00 O ATOM 201 CB LEU A 12 -6.132 -0.260 -1.442 1.00 0.00 C ATOM 202 CG LEU A 12 -5.997 1.184 -1.035 1.00 0.00 C ATOM 203 CD1 LEU A 12 -6.873 1.395 0.157 1.00 0.00 C ATOM 204 CD2 LEU A 12 -4.559 1.560 -0.721 1.00 0.00 C ATOM 0 H LEU A 12 -3.859 0.791 -2.271 1.00 0.00 H new ATOM 0 HA LEU A 12 -4.761 -1.765 -1.193 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -6.887 -0.315 -2.226 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -6.521 -0.812 -0.586 1.00 0.00 H new ATOM 0 HG LEU A 12 -6.302 1.826 -1.862 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -6.802 2.433 0.482 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -7.906 1.167 -0.106 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -6.551 0.739 0.966 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -4.512 2.610 -0.433 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -4.192 0.942 0.098 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -3.940 1.398 -1.603 1.00 0.00 H new ATOM 216 N ALA A 13 -4.653 -0.777 -4.252 1.00 0.00 N ATOM 217 CA ALA A 13 -4.655 -1.264 -5.590 1.00 0.00 C ATOM 218 C ALA A 13 -3.806 -2.517 -5.547 1.00 0.00 C ATOM 219 O ALA A 13 -3.853 -3.360 -6.442 1.00 0.00 O ATOM 220 CB ALA A 13 -4.095 -0.236 -6.564 1.00 0.00 C ATOM 0 H ALA A 13 -4.272 0.161 -4.128 1.00 0.00 H new ATOM 0 HA ALA A 13 -5.664 -1.470 -5.947 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -4.113 -0.645 -7.574 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -4.702 0.668 -6.527 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -3.068 0.005 -6.288 1.00 0.00 H new ATOM 226 N ARG A 14 -3.030 -2.635 -4.443 1.00 0.00 N ATOM 227 CA ARG A 14 -2.189 -3.792 -4.241 1.00 0.00 C ATOM 228 C ARG A 14 -2.641 -4.599 -3.027 1.00 0.00 C ATOM 229 O ARG A 14 -2.213 -5.741 -2.853 1.00 0.00 O ATOM 230 CB ARG A 14 -0.767 -3.336 -4.007 1.00 0.00 C ATOM 231 CG ARG A 14 -0.679 -2.491 -2.764 1.00 0.00 C ATOM 232 CD ARG A 14 0.309 -3.033 -1.767 1.00 0.00 C ATOM 233 NE ARG A 14 1.594 -3.370 -2.380 1.00 0.00 N ATOM 234 CZ ARG A 14 2.391 -2.491 -2.994 1.00 0.00 C ATOM 235 NH1 ARG A 14 2.056 -1.208 -3.068 1.00 0.00 N ATOM 236 NH2 ARG A 14 3.531 -2.900 -3.530 1.00 0.00 N ATOM 0 H ARG A 14 -2.983 -1.940 -3.698 1.00 0.00 H new ATOM 0 HA ARG A 14 -2.257 -4.421 -5.129 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -0.113 -4.202 -3.911 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -0.416 -2.765 -4.867 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -0.393 -1.476 -3.038 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -1.663 -2.431 -2.299 1.00 0.00 H new ATOM 0 HD2 ARG A 14 0.468 -2.296 -0.980 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -0.108 -3.921 -1.293 1.00 0.00 H new ATOM 0 HE ARG A 14 1.902 -4.341 -2.336 1.00 0.00 H new ATOM 0 HH11 ARG A 14 1.182 -0.884 -2.653 1.00 0.00 H new ATOM 0 HH12 ARG A 14 2.673 -0.546 -3.539 1.00 0.00 H new ATOM 0 HH21 ARG A 14 3.798 -3.883 -3.473 1.00 0.00 H new ATOM 0 HH22 ARG A 14 4.142 -2.232 -4.000 1.00 0.00 H new ATOM 250 N PHE A 15 -3.486 -4.012 -2.165 1.00 0.00 N ATOM 251 CA PHE A 15 -3.924 -4.735 -0.975 1.00 0.00 C ATOM 252 C PHE A 15 -5.426 -4.926 -0.950 1.00 0.00 C ATOM 253 O PHE A 15 -5.916 -5.995 -0.585 1.00 0.00 O ATOM 254 CB PHE A 15 -3.379 -4.082 0.303 1.00 0.00 C ATOM 255 CG PHE A 15 -3.935 -2.757 0.690 1.00 0.00 C ATOM 256 CD1 PHE A 15 -5.286 -2.555 0.878 1.00 0.00 C ATOM 257 CD2 PHE A 15 -3.069 -1.706 0.913 1.00 0.00 C ATOM 258 CE1 PHE A 15 -5.754 -1.337 1.270 1.00 0.00 C ATOM 259 CE2 PHE A 15 -3.524 -0.495 1.313 1.00 0.00 C ATOM 260 CZ PHE A 15 -4.875 -0.295 1.497 1.00 0.00 C ATOM 0 H PHE A 15 -3.865 -3.071 -2.268 1.00 0.00 H new ATOM 0 HA PHE A 15 -3.499 -5.738 -1.018 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -3.547 -4.771 1.130 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -2.300 -3.974 0.192 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -5.978 -3.368 0.713 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -2.009 -1.852 0.766 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -6.815 -1.185 1.404 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -2.829 0.313 1.488 1.00 0.00 H new ATOM 0 HZ PHE A 15 -5.244 0.669 1.816 1.00 0.00 H new ATOM 270 N GLN A 16 -6.157 -3.918 -1.380 1.00 0.00 N ATOM 271 CA GLN A 16 -7.603 -4.019 -1.451 1.00 0.00 C ATOM 272 C GLN A 16 -8.009 -5.138 -2.407 1.00 0.00 C ATOM 273 O GLN A 16 -9.171 -5.534 -2.455 1.00 0.00 O ATOM 274 CB GLN A 16 -8.181 -2.701 -1.922 1.00 0.00 C ATOM 275 CG GLN A 16 -8.494 -1.773 -0.778 1.00 0.00 C ATOM 276 CD GLN A 16 -9.905 -1.936 -0.247 1.00 0.00 C ATOM 277 OE1 GLN A 16 -10.880 -1.806 -0.987 1.00 0.00 O ATOM 278 NE2 GLN A 16 -10.020 -2.221 1.046 1.00 0.00 N ATOM 0 H GLN A 16 -5.777 -3.022 -1.685 1.00 0.00 H new ATOM 0 HA GLN A 16 -7.992 -4.250 -0.459 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -7.474 -2.217 -2.596 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -9.090 -2.889 -2.494 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -7.785 -1.951 0.031 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -8.352 -0.743 -1.105 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -9.185 -2.320 1.623 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -10.944 -2.341 1.462 1.00 0.00 H new ATOM 287 N ARG A 17 -7.026 -5.637 -3.159 1.00 0.00 N ATOM 288 CA ARG A 17 -7.216 -6.717 -4.124 1.00 0.00 C ATOM 289 C ARG A 17 -8.279 -7.692 -3.667 1.00 0.00 C ATOM 290 O ARG A 17 -9.116 -8.146 -4.448 1.00 0.00 O ATOM 291 CB ARG A 17 -5.901 -7.474 -4.324 1.00 0.00 C ATOM 292 CG ARG A 17 -4.784 -7.076 -3.357 1.00 0.00 C ATOM 293 CD ARG A 17 -3.696 -8.132 -3.299 1.00 0.00 C ATOM 294 NE ARG A 17 -2.726 -7.982 -4.381 1.00 0.00 N ATOM 295 CZ ARG A 17 -1.837 -8.914 -4.713 1.00 0.00 C ATOM 296 NH1 ARG A 17 -1.794 -10.066 -4.055 1.00 0.00 N ATOM 297 NH2 ARG A 17 -0.989 -8.695 -5.709 1.00 0.00 N ATOM 0 H ARG A 17 -6.065 -5.297 -3.113 1.00 0.00 H new ATOM 0 HA ARG A 17 -7.539 -6.266 -5.062 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -6.092 -8.542 -4.218 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -5.555 -7.312 -5.345 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -4.353 -6.125 -3.669 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -5.200 -6.926 -2.361 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -3.181 -8.069 -2.340 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -4.149 -9.122 -3.354 1.00 0.00 H new ATOM 0 HE ARG A 17 -2.731 -7.112 -4.913 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -2.445 -10.241 -3.290 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -1.110 -10.776 -4.315 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -1.019 -7.812 -6.220 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -0.307 -9.409 -5.964 1.00 0.00 H new ATOM 311 N SER A 18 -8.229 -7.995 -2.387 1.00 0.00 N ATOM 312 CA SER A 18 -9.175 -8.913 -1.762 1.00 0.00 C ATOM 313 C SER A 18 -10.586 -8.652 -2.259 1.00 0.00 C ATOM 314 O SER A 18 -11.386 -9.569 -2.448 1.00 0.00 O ATOM 315 CB SER A 18 -9.131 -8.726 -0.251 1.00 0.00 C ATOM 316 OG SER A 18 -8.834 -9.943 0.412 1.00 0.00 O ATOM 0 H SER A 18 -7.533 -7.615 -1.745 1.00 0.00 H new ATOM 0 HA SER A 18 -8.897 -9.934 -2.023 1.00 0.00 H new ATOM 0 HB2 SER A 18 -8.379 -7.979 0.003 1.00 0.00 H new ATOM 0 HB3 SER A 18 -10.090 -8.344 0.098 1.00 0.00 H new ATOM 0 HG SER A 18 -8.811 -9.791 1.380 1.00 0.00 H new ATOM 322 N SER A 19 -10.865 -7.382 -2.459 1.00 0.00 N ATOM 323 CA SER A 19 -12.166 -6.931 -2.933 1.00 0.00 C ATOM 324 C SER A 19 -12.029 -6.042 -4.165 1.00 0.00 C ATOM 325 O SER A 19 -13.014 -5.741 -4.838 1.00 0.00 O ATOM 326 CB SER A 19 -12.893 -6.170 -1.823 1.00 0.00 C ATOM 327 OG SER A 19 -13.787 -7.017 -1.122 1.00 0.00 O ATOM 0 H SER A 19 -10.198 -6.627 -2.299 1.00 0.00 H new ATOM 0 HA SER A 19 -12.746 -7.811 -3.211 1.00 0.00 H new ATOM 0 HB2 SER A 19 -12.165 -5.751 -1.129 1.00 0.00 H new ATOM 0 HB3 SER A 19 -13.443 -5.332 -2.252 1.00 0.00 H new ATOM 0 HG SER A 19 -14.237 -6.506 -0.417 1.00 0.00 H new ATOM 333 N ALA A 20 -10.800 -5.612 -4.446 1.00 0.00 N ATOM 334 CA ALA A 20 -10.529 -4.740 -5.591 1.00 0.00 C ATOM 335 C ALA A 20 -11.248 -5.215 -6.844 1.00 0.00 C ATOM 336 O ALA A 20 -11.647 -4.414 -7.690 1.00 0.00 O ATOM 337 CB ALA A 20 -9.039 -4.666 -5.855 1.00 0.00 C ATOM 0 H ALA A 20 -9.975 -5.853 -3.897 1.00 0.00 H new ATOM 0 HA ALA A 20 -10.905 -3.748 -5.341 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -8.853 -4.014 -6.709 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -8.533 -4.266 -4.976 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -8.658 -5.664 -6.070 1.00 0.00 H new ATOM 343 N LYS A 21 -11.425 -6.518 -6.938 1.00 0.00 N ATOM 344 CA LYS A 21 -12.115 -7.116 -8.063 1.00 0.00 C ATOM 345 C LYS A 21 -13.235 -7.995 -7.555 1.00 0.00 C ATOM 346 O LYS A 21 -13.216 -9.220 -7.680 1.00 0.00 O ATOM 347 CB LYS A 21 -11.166 -7.941 -8.909 1.00 0.00 C ATOM 348 CG LYS A 21 -9.896 -7.206 -9.308 1.00 0.00 C ATOM 349 CD LYS A 21 -9.514 -7.497 -10.751 1.00 0.00 C ATOM 350 CE LYS A 21 -8.686 -6.369 -11.345 1.00 0.00 C ATOM 351 NZ LYS A 21 -9.387 -5.058 -11.254 1.00 0.00 N ATOM 0 H LYS A 21 -11.097 -7.188 -6.242 1.00 0.00 H new ATOM 0 HA LYS A 21 -12.520 -6.317 -8.684 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -10.895 -8.842 -8.359 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -11.686 -8.263 -9.811 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -10.039 -6.133 -9.178 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -9.081 -7.502 -8.648 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -8.950 -8.428 -10.799 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -10.416 -7.640 -11.346 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -7.731 -6.307 -10.824 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -8.466 -6.591 -12.389 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -9.260 -4.534 -12.143 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -10.401 -5.217 -11.088 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -8.990 -4.506 -10.467 1.00 0.00 H new ATOM 365 N LYS A 22 -14.202 -7.331 -6.988 1.00 0.00 N ATOM 366 CA LYS A 22 -15.383 -7.980 -6.432 1.00 0.00 C ATOM 367 C LYS A 22 -16.644 -7.546 -7.173 1.00 0.00 C ATOM 368 O LYS A 22 -17.628 -8.281 -7.229 1.00 0.00 O ATOM 369 CB LYS A 22 -15.516 -7.656 -4.943 1.00 0.00 C ATOM 370 CG LYS A 22 -16.642 -8.408 -4.252 1.00 0.00 C ATOM 371 CD LYS A 22 -17.458 -7.492 -3.353 1.00 0.00 C ATOM 372 CE LYS A 22 -16.641 -6.998 -2.171 1.00 0.00 C ATOM 373 NZ LYS A 22 -16.830 -7.854 -0.968 1.00 0.00 N ATOM 0 H LYS A 22 -14.205 -6.316 -6.892 1.00 0.00 H new ATOM 0 HA LYS A 22 -15.265 -9.057 -6.554 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -14.575 -7.889 -4.444 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -15.681 -6.585 -4.827 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -17.293 -8.858 -5.001 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -16.226 -9.223 -3.660 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -17.817 -6.640 -3.930 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -18.337 -8.025 -2.991 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -15.585 -6.980 -2.442 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -16.927 -5.973 -1.935 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -16.256 -7.483 -0.184 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -17.833 -7.851 -0.694 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -16.533 -8.827 -1.184 1.00 0.00 H new ATOM 387 N LYS A 23 -16.598 -6.351 -7.748 1.00 0.00 N ATOM 388 CA LYS A 23 -17.726 -5.816 -8.495 1.00 0.00 C ATOM 389 C LYS A 23 -17.245 -5.154 -9.782 1.00 0.00 C ATOM 390 O LYS A 23 -17.503 -3.974 -10.023 1.00 0.00 O ATOM 391 CB LYS A 23 -18.500 -4.808 -7.642 1.00 0.00 C ATOM 392 CG LYS A 23 -17.704 -3.555 -7.309 1.00 0.00 C ATOM 393 CD LYS A 23 -17.762 -3.234 -5.824 1.00 0.00 C ATOM 394 CE LYS A 23 -18.963 -2.366 -5.487 1.00 0.00 C ATOM 395 NZ LYS A 23 -20.015 -3.132 -4.762 1.00 0.00 N ATOM 0 H LYS A 23 -15.788 -5.733 -7.710 1.00 0.00 H new ATOM 0 HA LYS A 23 -18.391 -6.640 -8.753 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -19.410 -4.521 -8.169 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -18.808 -5.290 -6.714 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -16.666 -3.691 -7.612 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -18.095 -2.712 -7.880 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -17.810 -4.161 -5.252 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -16.847 -2.722 -5.526 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -18.642 -1.523 -4.876 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -19.382 -1.953 -6.405 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -20.817 -2.505 -4.550 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -20.340 -3.922 -5.355 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -19.623 -3.505 -3.874 1.00 0.00 H new ATOM 409 N ARG A 24 -16.545 -5.924 -10.601 1.00 0.00 N ATOM 410 CA ARG A 24 -16.024 -5.419 -11.867 1.00 0.00 C ATOM 411 C ARG A 24 -16.196 -6.451 -12.978 1.00 0.00 C ATOM 412 O ARG A 24 -16.028 -7.657 -12.697 1.00 0.00 O ATOM 413 CB ARG A 24 -14.547 -5.046 -11.725 1.00 0.00 C ATOM 414 CG ARG A 24 -14.270 -4.079 -10.585 1.00 0.00 C ATOM 415 CD ARG A 24 -14.604 -2.648 -10.975 1.00 0.00 C ATOM 416 NE ARG A 24 -15.096 -1.871 -9.839 1.00 0.00 N ATOM 417 CZ ARG A 24 -15.117 -0.541 -9.804 1.00 0.00 C ATOM 418 NH1 ARG A 24 -14.678 0.166 -10.840 1.00 0.00 N ATOM 419 NH2 ARG A 24 -15.578 0.086 -8.730 1.00 0.00 N ATOM 420 OXT ARG A 24 -16.495 -6.044 -14.120 1.00 0.00 O ATOM 0 H ARG A 24 -16.323 -6.902 -10.414 1.00 0.00 H new ATOM 0 HA ARG A 24 -16.592 -4.527 -12.133 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -13.965 -5.954 -11.569 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -14.202 -4.602 -12.659 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -14.857 -4.366 -9.712 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -13.220 -4.144 -10.299 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -13.716 -2.167 -11.385 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -15.357 -2.653 -11.764 1.00 0.00 H new ATOM 0 HE ARG A 24 -15.444 -2.378 -9.025 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -14.322 -0.311 -11.669 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -14.697 1.185 -10.807 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -15.916 -0.451 -7.932 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -15.594 1.105 -8.702 1.00 0.00 H new