USER MOD reduce.3.24.130724 H: found=0, std=0, add=156, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 158 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 NoAdj-H: A 13 LYS H : A 13 LYS N : A 11 LEU O :(H bumps) USER MOD Single : A 4 SER OG : rot 108:sc= 1.53 USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=-0.15) USER MOD Single : A 7 THR OG1 : rot 69:sc= 0.11 USER MOD Single : A 9 SER OG : rot 169:sc= -1.34! USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 MET CE :methyl 155:sc= -2.82 (180deg=-4.8) USER MOD ----------------------------------------------------------------- ATOM 48 N SER A 4 -11.398 7.453 -1.980 1.00 0.00 N ATOM 49 CA SER A 4 -11.196 6.058 -1.646 1.00 0.00 C ATOM 50 C SER A 4 -10.569 5.943 -0.264 1.00 0.00 C ATOM 51 O SER A 4 -9.352 6.042 -0.121 1.00 0.00 O ATOM 52 CB SER A 4 -10.305 5.407 -2.700 1.00 0.00 C ATOM 53 OG SER A 4 -9.376 4.555 -2.068 1.00 0.00 O ATOM 0 HA SER A 4 -12.156 5.542 -1.631 1.00 0.00 H new ATOM 0 HB2 SER A 4 -10.913 4.841 -3.406 1.00 0.00 H new ATOM 0 HB3 SER A 4 -9.782 6.173 -3.273 1.00 0.00 H new ATOM 0 HG SER A 4 -9.621 3.621 -2.236 1.00 0.00 H new ATOM 59 N GLN A 5 -11.404 5.732 0.757 1.00 0.00 N ATOM 60 CA GLN A 5 -10.927 5.605 2.119 1.00 0.00 C ATOM 61 C GLN A 5 -12.066 5.877 3.092 1.00 0.00 C ATOM 62 O GLN A 5 -12.043 5.403 4.226 1.00 0.00 O ATOM 63 CB GLN A 5 -9.777 6.582 2.348 1.00 0.00 C ATOM 64 CG GLN A 5 -9.646 6.874 3.840 1.00 0.00 C ATOM 65 CD GLN A 5 -8.250 7.383 4.172 1.00 0.00 C ATOM 66 OE1 GLN A 5 -7.257 6.736 3.845 1.00 0.00 O ATOM 67 NE2 GLN A 5 -8.176 8.545 4.825 1.00 0.00 N ATOM 0 H GLN A 5 -12.415 5.647 0.656 1.00 0.00 H new ATOM 0 HA GLN A 5 -10.565 4.591 2.288 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -8.847 6.161 1.966 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -9.957 7.507 1.800 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -10.388 7.615 4.136 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -9.853 5.969 4.412 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -9.029 9.045 5.075 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -7.266 8.933 5.074 1.00 0.00 H new ATOM 76 N GLU A 6 -13.066 6.641 2.646 1.00 0.00 N ATOM 77 CA GLU A 6 -14.206 6.968 3.479 1.00 0.00 C ATOM 78 C GLU A 6 -15.496 6.582 2.769 1.00 0.00 C ATOM 79 O GLU A 6 -16.374 7.420 2.572 1.00 0.00 O ATOM 80 CB GLU A 6 -14.190 8.460 3.799 1.00 0.00 C ATOM 81 CG GLU A 6 -13.930 9.251 2.520 1.00 0.00 C ATOM 82 CD GLU A 6 -13.746 10.731 2.825 1.00 0.00 C ATOM 83 OE1 GLU A 6 -14.653 11.294 3.474 1.00 0.00 O ATOM 84 OE2 GLU A 6 -12.700 11.271 2.404 1.00 0.00 O ATOM 0 H GLU A 6 -13.101 7.042 1.709 1.00 0.00 H new ATOM 0 HA GLU A 6 -14.149 6.408 4.413 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -15.142 8.759 4.237 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -13.417 8.676 4.537 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -13.040 8.865 2.023 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -14.763 9.119 1.830 1.00 0.00 H new ATOM 91 N THR A 7 -15.610 5.309 2.384 1.00 0.00 N ATOM 92 CA THR A 7 -16.792 4.823 1.700 1.00 0.00 C ATOM 93 C THR A 7 -16.583 3.380 1.266 1.00 0.00 C ATOM 94 O THR A 7 -17.055 2.456 1.924 1.00 0.00 O ATOM 95 CB THR A 7 -17.083 5.714 0.496 1.00 0.00 C ATOM 96 OG1 THR A 7 -18.314 6.374 0.687 1.00 0.00 O ATOM 97 CG2 THR A 7 -17.157 4.857 -0.765 1.00 0.00 C ATOM 0 H THR A 7 -14.892 4.601 2.539 1.00 0.00 H new ATOM 0 HA THR A 7 -17.647 4.856 2.376 1.00 0.00 H new ATOM 0 HB THR A 7 -16.287 6.451 0.389 1.00 0.00 H new ATOM 0 HG1 THR A 7 -18.225 7.028 1.411 1.00 0.00 H new ATOM 0 HG21 THR A 7 -17.365 5.493 -1.625 1.00 0.00 H new ATOM 0 HG22 THR A 7 -16.206 4.345 -0.913 1.00 0.00 H new ATOM 0 HG23 THR A 7 -17.953 4.120 -0.658 1.00 0.00 H new ATOM 105 N PHE A 8 -15.872 3.187 0.152 1.00 0.00 N ATOM 106 CA PHE A 8 -15.606 1.859 -0.363 1.00 0.00 C ATOM 107 C PHE A 8 -14.281 1.348 0.187 1.00 0.00 C ATOM 108 O PHE A 8 -13.966 0.168 0.055 1.00 0.00 O ATOM 109 CB PHE A 8 -15.578 1.902 -1.888 1.00 0.00 C ATOM 110 CG PHE A 8 -15.494 3.301 -2.450 1.00 0.00 C ATOM 111 CD1 PHE A 8 -14.585 4.219 -1.910 1.00 0.00 C ATOM 112 CD2 PHE A 8 -16.327 3.682 -3.509 1.00 0.00 C ATOM 113 CE1 PHE A 8 -14.508 5.517 -2.429 1.00 0.00 C ATOM 114 CE2 PHE A 8 -16.250 4.980 -4.028 1.00 0.00 C ATOM 115 CZ PHE A 8 -15.340 5.897 -3.489 1.00 0.00 C ATOM 0 H PHE A 8 -15.473 3.942 -0.406 1.00 0.00 H new ATOM 0 HA PHE A 8 -16.395 1.177 -0.046 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -14.725 1.324 -2.244 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -16.475 1.417 -2.274 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -13.943 3.926 -1.093 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -17.029 2.975 -3.925 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -13.807 6.225 -2.012 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -16.893 5.274 -4.845 1.00 0.00 H new ATOM 0 HZ PHE A 8 -15.280 6.898 -3.891 1.00 0.00 H new ATOM 125 N SER A 9 -13.506 2.242 0.806 1.00 0.00 N ATOM 126 CA SER A 9 -12.223 1.877 1.372 1.00 0.00 C ATOM 127 C SER A 9 -12.157 0.369 1.572 1.00 0.00 C ATOM 128 O SER A 9 -11.113 -0.243 1.354 1.00 0.00 O ATOM 129 CB SER A 9 -12.027 2.607 2.698 1.00 0.00 C ATOM 130 OG SER A 9 -10.659 2.600 3.039 1.00 0.00 O ATOM 0 H SER A 9 -13.753 3.225 0.924 1.00 0.00 H new ATOM 0 HA SER A 9 -11.424 2.168 0.690 1.00 0.00 H new ATOM 0 HB2 SER A 9 -12.388 3.632 2.618 1.00 0.00 H new ATOM 0 HB3 SER A 9 -12.611 2.124 3.481 1.00 0.00 H new ATOM 0 HG SER A 9 -10.505 3.213 3.788 1.00 0.00 H new ATOM 136 N ASP A 10 -13.276 -0.230 1.986 1.00 0.00 N ATOM 137 CA ASP A 10 -13.339 -1.659 2.213 1.00 0.00 C ATOM 138 C ASP A 10 -12.571 -2.388 1.119 1.00 0.00 C ATOM 139 O ASP A 10 -11.810 -3.311 1.403 1.00 0.00 O ATOM 140 CB ASP A 10 -14.798 -2.105 2.238 1.00 0.00 C ATOM 141 CG ASP A 10 -15.696 -1.067 1.580 1.00 0.00 C ATOM 142 OD1 ASP A 10 -15.712 0.074 2.092 1.00 0.00 O ATOM 143 OD2 ASP A 10 -16.348 -1.433 0.579 1.00 0.00 O ATOM 0 H ASP A 10 -14.150 0.263 2.169 1.00 0.00 H new ATOM 0 HA ASP A 10 -12.883 -1.900 3.173 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -14.899 -3.059 1.721 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -15.116 -2.265 3.268 1.00 0.00 H new ATOM 148 N LEU A 11 -12.771 -1.972 -0.133 1.00 0.00 N ATOM 149 CA LEU A 11 -12.098 -2.585 -1.261 1.00 0.00 C ATOM 150 C LEU A 11 -10.605 -2.299 -1.189 1.00 0.00 C ATOM 151 O LEU A 11 -9.904 -2.853 -0.344 1.00 0.00 O ATOM 152 CB LEU A 11 -12.690 -2.047 -2.560 1.00 0.00 C ATOM 153 CG LEU A 11 -13.250 -0.648 -2.322 1.00 0.00 C ATOM 154 CD1 LEU A 11 -14.585 -0.752 -1.590 1.00 0.00 C ATOM 155 CD2 LEU A 11 -12.267 0.157 -1.477 1.00 0.00 C ATOM 0 H LEU A 11 -13.399 -1.208 -0.384 1.00 0.00 H new ATOM 0 HA LEU A 11 -12.242 -3.665 -1.232 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -11.925 -2.017 -3.336 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -13.478 -2.710 -2.915 1.00 0.00 H new ATOM 0 HG LEU A 11 -13.399 -0.149 -3.279 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -14.985 0.247 -1.420 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -15.287 -1.326 -2.194 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -14.437 -1.252 -0.633 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -12.667 1.157 -1.307 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -12.117 -0.342 -0.519 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -11.314 0.232 -2.000 1.00 0.00 H new ATOM 167 N TRP A 12 -10.118 -1.431 -2.078 1.00 0.00 N ATOM 168 CA TRP A 12 -8.712 -1.078 -2.106 1.00 0.00 C ATOM 169 C TRP A 12 -7.917 -2.048 -1.244 1.00 0.00 C ATOM 170 O TRP A 12 -6.803 -2.426 -1.598 1.00 0.00 O ATOM 171 CB TRP A 12 -8.539 0.355 -1.610 1.00 0.00 C ATOM 172 CG TRP A 12 -9.637 1.293 -1.997 1.00 0.00 C ATOM 173 CD1 TRP A 12 -10.305 2.105 -1.150 1.00 0.00 C ATOM 174 CD2 TRP A 12 -10.212 1.534 -3.317 1.00 0.00 C ATOM 175 NE1 TRP A 12 -11.248 2.828 -1.850 1.00 0.00 N ATOM 176 CE2 TRP A 12 -11.234 2.514 -3.193 1.00 0.00 C ATOM 177 CE3 TRP A 12 -9.976 1.025 -4.607 1.00 0.00 C ATOM 178 CZ2 TRP A 12 -11.980 2.965 -4.286 1.00 0.00 C ATOM 179 CZ3 TRP A 12 -10.719 1.471 -5.710 1.00 0.00 C ATOM 180 CH2 TRP A 12 -11.719 2.438 -5.554 1.00 0.00 C ATOM 0 H TRP A 12 -10.684 -0.963 -2.786 1.00 0.00 H new ATOM 0 HA TRP A 12 -8.337 -1.143 -3.128 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -8.460 0.340 -0.523 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -7.596 0.745 -1.993 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -10.128 2.177 -0.087 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -11.878 3.510 -1.427 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -9.209 0.278 -4.751 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -12.749 3.712 -4.152 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -10.517 1.064 -6.690 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -12.286 2.775 -6.409 1.00 0.00 H new ATOM 191 N LYS A 13 -8.493 -2.450 -0.109 1.00 0.00 N ATOM 192 CA LYS A 13 -7.836 -3.372 0.795 1.00 0.00 C ATOM 193 C LYS A 13 -7.309 -4.571 0.020 1.00 0.00 C ATOM 194 O LYS A 13 -6.603 -5.410 0.574 1.00 0.00 O ATOM 195 CB LYS A 13 -8.821 -3.815 1.873 1.00 0.00 C ATOM 196 CG LYS A 13 -8.051 -4.375 3.066 1.00 0.00 C ATOM 197 CD LYS A 13 -8.909 -5.413 3.784 1.00 0.00 C ATOM 198 CE LYS A 13 -9.306 -4.882 5.158 1.00 0.00 C ATOM 199 NZ LYS A 13 -10.519 -4.054 5.074 1.00 0.00 N ATOM 0 HA LYS A 13 -6.992 -2.876 1.274 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -9.437 -2.972 2.187 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -9.497 -4.572 1.475 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -7.118 -4.828 2.730 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -7.786 -3.570 3.751 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -9.800 -5.633 3.196 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -8.357 -6.347 3.889 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -9.477 -5.716 5.838 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -8.488 -4.294 5.575 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -10.768 -3.705 6.022 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -10.345 -3.246 4.443 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -11.303 -4.624 4.698 1.00 0.00 H new ATOM 213 N LEU A 14 -7.655 -4.650 -1.267 1.00 0.00 N ATOM 214 CA LEU A 14 -7.218 -5.743 -2.112 1.00 0.00 C ATOM 215 C LEU A 14 -5.853 -5.423 -2.706 1.00 0.00 C ATOM 216 O LEU A 14 -5.004 -6.303 -2.825 1.00 0.00 O ATOM 217 CB LEU A 14 -8.246 -5.977 -3.215 1.00 0.00 C ATOM 218 CG LEU A 14 -8.625 -4.641 -3.847 1.00 0.00 C ATOM 219 CD1 LEU A 14 -9.450 -3.825 -2.857 1.00 0.00 C ATOM 220 CD2 LEU A 14 -7.358 -3.872 -4.209 1.00 0.00 C ATOM 0 H LEU A 14 -8.240 -3.962 -1.741 1.00 0.00 H new ATOM 0 HA LEU A 14 -7.130 -6.653 -1.518 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -7.838 -6.647 -3.972 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -9.132 -6.462 -2.805 1.00 0.00 H new ATOM 0 HG LEU A 14 -9.212 -4.819 -4.748 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -9.721 -2.871 -3.309 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -10.356 -4.374 -2.599 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -8.864 -3.647 -1.955 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -7.628 -2.917 -4.661 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -6.771 -3.694 -3.308 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -6.769 -4.454 -4.917 1.00 0.00 H new ATOM 232 N LEU A 15 -5.645 -4.158 -3.078 1.00 0.00 N ATOM 233 CA LEU A 15 -4.387 -3.728 -3.656 1.00 0.00 C ATOM 234 C LEU A 15 -3.274 -3.855 -2.625 1.00 0.00 C ATOM 235 O LEU A 15 -2.097 -3.750 -2.963 1.00 0.00 O ATOM 236 CB LEU A 15 -4.516 -2.286 -4.138 1.00 0.00 C ATOM 237 CG LEU A 15 -3.946 -1.344 -3.081 1.00 0.00 C ATOM 238 CD1 LEU A 15 -4.073 -1.988 -1.704 1.00 0.00 C ATOM 239 CD2 LEU A 15 -2.475 -1.072 -3.383 1.00 0.00 C ATOM 0 H LEU A 15 -6.340 -3.417 -2.985 1.00 0.00 H new ATOM 0 HA LEU A 15 -4.139 -4.361 -4.508 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -3.984 -2.157 -5.080 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -5.562 -2.047 -4.328 1.00 0.00 H new ATOM 0 HG LEU A 15 -4.499 -0.405 -3.094 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -3.666 -1.316 -0.949 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -5.124 -2.182 -1.489 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -3.520 -2.927 -1.689 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -2.067 -0.399 -2.629 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -1.921 -2.011 -3.370 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -2.385 -0.611 -4.367 1.00 0.00 H new ATOM 251 N LYS A 16 -3.650 -4.081 -1.364 1.00 0.00 N ATOM 252 CA LYS A 16 -2.683 -4.220 -0.294 1.00 0.00 C ATOM 253 C LYS A 16 -1.657 -5.285 -0.657 1.00 0.00 C ATOM 254 O LYS A 16 -0.458 -5.080 -0.483 1.00 0.00 O ATOM 255 CB LYS A 16 -3.406 -4.586 0.999 1.00 0.00 C ATOM 256 CG LYS A 16 -2.627 -5.678 1.726 1.00 0.00 C ATOM 257 CD LYS A 16 -2.958 -7.035 1.111 1.00 0.00 C ATOM 258 CE LYS A 16 -4.472 -7.193 1.012 1.00 0.00 C ATOM 259 NZ LYS A 16 -4.873 -8.590 1.244 1.00 0.00 N ATOM 0 H LYS A 16 -4.622 -4.170 -1.067 1.00 0.00 H new ATOM 0 HA LYS A 16 -2.159 -3.275 -0.149 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -3.501 -3.707 1.636 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -4.416 -4.931 0.778 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -1.557 -5.485 1.654 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -2.880 -5.676 2.786 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -2.508 -7.117 0.122 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -2.537 -7.835 1.720 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -4.957 -6.546 1.742 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -4.811 -6.872 0.027 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -5.907 -8.671 1.171 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -4.427 -9.202 0.531 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -4.569 -8.885 2.194 1.00 0.00 H new ATOM 273 N LYS A 17 -2.133 -6.425 -1.165 1.00 0.00 N ATOM 274 CA LYS A 17 -1.256 -7.513 -1.549 1.00 0.00 C ATOM 275 C LYS A 17 -0.205 -7.010 -2.529 1.00 0.00 C ATOM 276 O LYS A 17 0.909 -7.527 -2.568 1.00 0.00 O ATOM 277 CB LYS A 17 -2.082 -8.635 -2.171 1.00 0.00 C ATOM 278 CG LYS A 17 -1.208 -9.436 -3.132 1.00 0.00 C ATOM 279 CD LYS A 17 -0.865 -10.784 -2.504 1.00 0.00 C ATOM 280 CE LYS A 17 -2.150 -11.559 -2.226 1.00 0.00 C ATOM 281 NZ LYS A 17 -2.175 -12.061 -0.843 1.00 0.00 N ATOM 0 H LYS A 17 -3.125 -6.610 -1.317 1.00 0.00 H new ATOM 0 HA LYS A 17 -0.745 -7.900 -0.668 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -2.476 -9.287 -1.391 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -2.939 -8.219 -2.702 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -1.730 -9.585 -4.077 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -0.295 -8.884 -3.356 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -0.221 -11.355 -3.173 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -0.310 -10.635 -1.578 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -3.012 -10.914 -2.398 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -2.233 -12.394 -2.921 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -3.059 -12.584 -0.680 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -1.364 -12.694 -0.689 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -2.120 -11.260 -0.182 1.00 0.00 H new ATOM 295 N TRP A 18 -0.562 -5.998 -3.323 1.00 0.00 N ATOM 296 CA TRP A 18 0.353 -5.433 -4.295 1.00 0.00 C ATOM 297 C TRP A 18 0.921 -4.122 -3.771 1.00 0.00 C ATOM 298 O TRP A 18 1.904 -3.612 -4.303 1.00 0.00 O ATOM 299 CB TRP A 18 -0.380 -5.216 -5.615 1.00 0.00 C ATOM 300 CG TRP A 18 -1.871 -5.167 -5.508 1.00 0.00 C ATOM 301 CD1 TRP A 18 -2.639 -4.094 -5.794 1.00 0.00 C ATOM 302 CD2 TRP A 18 -2.794 -6.218 -5.087 1.00 0.00 C ATOM 303 NE1 TRP A 18 -3.965 -4.405 -5.582 1.00 0.00 N ATOM 304 CE2 TRP A 18 -4.118 -5.705 -5.144 1.00 0.00 C ATOM 305 CE3 TRP A 18 -2.648 -7.551 -4.664 1.00 0.00 C ATOM 306 CZ2 TRP A 18 -5.236 -6.471 -4.800 1.00 0.00 C ATOM 307 CZ3 TRP A 18 -3.763 -8.328 -4.317 1.00 0.00 C ATOM 308 CH2 TRP A 18 -5.055 -7.792 -4.383 1.00 0.00 C ATOM 0 H TRP A 18 -1.482 -5.558 -3.305 1.00 0.00 H new ATOM 0 HA TRP A 18 1.181 -6.122 -4.463 1.00 0.00 H new ATOM 0 HB2 TRP A 18 -0.031 -4.283 -6.058 1.00 0.00 H new ATOM 0 HB3 TRP A 18 -0.106 -6.017 -6.302 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -2.271 -3.138 -6.136 1.00 0.00 H new ATOM 0 HE1 TRP A 18 -4.737 -3.755 -5.730 1.00 0.00 H new ATOM 0 HE3 TRP A 18 -1.660 -7.984 -4.605 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 -6.228 -6.047 -4.856 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 -3.624 -9.350 -3.996 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -5.908 -8.397 -4.113 1.00 0.00 H new ATOM 319 N LYS A 19 0.298 -3.576 -2.724 1.00 0.00 N ATOM 320 CA LYS A 19 0.744 -2.329 -2.135 1.00 0.00 C ATOM 321 C LYS A 19 1.750 -2.610 -1.027 1.00 0.00 C ATOM 322 O LYS A 19 2.305 -1.684 -0.440 1.00 0.00 O ATOM 323 CB LYS A 19 -0.459 -1.565 -1.592 1.00 0.00 C ATOM 324 CG LYS A 19 -0.186 -0.065 -1.670 1.00 0.00 C ATOM 325 CD LYS A 19 -1.294 0.692 -0.943 1.00 0.00 C ATOM 326 CE LYS A 19 -1.454 2.077 -1.564 1.00 0.00 C ATOM 327 NZ LYS A 19 -2.819 2.590 -1.364 1.00 0.00 N ATOM 0 H LYS A 19 -0.519 -3.986 -2.271 1.00 0.00 H new ATOM 0 HA LYS A 19 1.233 -1.719 -2.895 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -1.351 -1.814 -2.167 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -0.653 -1.857 -0.560 1.00 0.00 H new ATOM 0 HG2 LYS A 19 0.780 0.163 -1.221 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -0.137 0.253 -2.711 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -2.232 0.140 -1.011 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -1.053 0.782 0.116 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -0.734 2.764 -1.119 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -1.232 2.029 -2.630 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -2.902 3.533 -1.795 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -3.501 1.944 -1.810 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -3.019 2.656 -0.346 1.00 0.00 H new ATOM 341 N MET A 20 1.984 -3.893 -0.742 1.00 0.00 N ATOM 342 CA MET A 20 2.918 -4.286 0.293 1.00 0.00 C ATOM 343 C MET A 20 4.286 -3.679 0.014 1.00 0.00 C ATOM 344 O MET A 20 4.590 -3.324 -1.122 1.00 0.00 O ATOM 345 CB MET A 20 3.005 -5.808 0.348 1.00 0.00 C ATOM 346 CG MET A 20 2.932 -6.270 1.801 1.00 0.00 C ATOM 347 SD MET A 20 1.360 -5.893 2.615 1.00 0.00 S ATOM 348 CE MET A 20 0.332 -7.182 1.868 1.00 0.00 C ATOM 0 H MET A 20 1.533 -4.673 -1.220 1.00 0.00 H new ATOM 0 HA MET A 20 2.570 -3.919 1.258 1.00 0.00 H new ATOM 0 HB2 MET A 20 2.191 -6.250 -0.227 1.00 0.00 H new ATOM 0 HB3 MET A 20 3.936 -6.146 -0.106 1.00 0.00 H new ATOM 0 HG2 MET A 20 3.100 -7.346 1.838 1.00 0.00 H new ATOM 0 HG3 MET A 20 3.741 -5.802 2.362 1.00 0.00 H new ATOM 0 HE1 MET A 20 -0.505 -7.408 2.528 1.00 0.00 H new ATOM 0 HE2 MET A 20 -0.047 -6.834 0.907 1.00 0.00 H new ATOM 0 HE3 MET A 20 0.929 -8.082 1.718 1.00 0.00 H new