USER MOD reduce.3.24.130724 H: found=0, std=0, add=235, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 235 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 Single : A 4 LYS NZ :NH3+ -161:sc= -0.0483 (180deg=-0.546) USER MOD Single : A 10 SER OG : rot 75:sc= 0.342! USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ -161:sc= -0.0412 (180deg=-0.473) USER MOD Single : A 20 ASN : amide:sc= 0 X(o=0,f=-0.011) USER MOD Single : A 22 TYR OH : rot 180:sc= -0.918 USER MOD Single : A 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 30 HIS : no HD1:sc= -3.59! C(o=-3.6!,f=-3.3!) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 12 N CYS A 2 -8.627 3.015 4.723 1.00 0.00 N ATOM 13 CA CYS A 2 -7.694 2.538 3.708 1.00 0.00 C ATOM 14 C CYS A 2 -6.427 1.987 4.348 1.00 0.00 C ATOM 15 O CYS A 2 -6.147 2.245 5.519 1.00 0.00 O ATOM 16 CB CYS A 2 -7.326 3.678 2.758 1.00 0.00 C ATOM 17 SG CYS A 2 -6.835 5.134 3.721 1.00 0.00 S ATOM 0 HA CYS A 2 -8.182 1.738 3.151 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -6.511 3.371 2.103 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -8.175 3.921 2.119 1.00 0.00 H new ATOM 22 N ALA A 3 -5.663 1.227 3.570 1.00 0.00 N ATOM 23 CA ALA A 3 -4.426 0.649 4.071 1.00 0.00 C ATOM 24 C ALA A 3 -3.337 1.716 4.160 1.00 0.00 C ATOM 25 O ALA A 3 -3.035 2.392 3.177 1.00 0.00 O ATOM 26 CB ALA A 3 -3.973 -0.481 3.142 1.00 0.00 C ATOM 0 H ALA A 3 -5.878 1.000 2.599 1.00 0.00 H new ATOM 0 HA ALA A 3 -4.603 0.249 5.069 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -3.046 -0.913 3.519 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -4.743 -1.252 3.104 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -3.807 -0.084 2.140 1.00 0.00 H new ATOM 32 N LYS A 4 -2.750 1.855 5.343 1.00 0.00 N ATOM 33 CA LYS A 4 -1.692 2.838 5.558 1.00 0.00 C ATOM 34 C LYS A 4 -0.338 2.246 5.179 1.00 0.00 C ATOM 35 O LYS A 4 -0.251 1.086 4.799 1.00 0.00 O ATOM 36 CB LYS A 4 -1.661 3.263 7.027 1.00 0.00 C ATOM 37 CG LYS A 4 -2.977 3.952 7.389 1.00 0.00 C ATOM 38 CD LYS A 4 -2.931 4.399 8.850 1.00 0.00 C ATOM 39 CE LYS A 4 -4.265 5.046 9.225 1.00 0.00 C ATOM 40 NZ LYS A 4 -4.480 6.257 8.384 1.00 0.00 N ATOM 0 H LYS A 4 -2.987 1.302 6.167 1.00 0.00 H new ATOM 0 HA LYS A 4 -1.895 3.707 4.932 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -1.507 2.393 7.665 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -0.824 3.939 7.203 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -3.141 4.812 6.739 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -3.813 3.270 7.232 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -2.734 3.544 9.497 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -2.116 5.107 9.000 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -5.080 4.337 9.077 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -4.266 5.318 10.281 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -5.192 6.869 8.832 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -3.585 6.778 8.291 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -4.814 5.970 7.442 1.00 0.00 H new ATOM 54 N GLU A 5 0.716 3.048 5.283 1.00 0.00 N ATOM 55 CA GLU A 5 2.053 2.575 4.947 1.00 0.00 C ATOM 56 C GLU A 5 2.404 1.314 5.732 1.00 0.00 C ATOM 57 O GLU A 5 2.224 1.254 6.947 1.00 0.00 O ATOM 58 CB GLU A 5 3.081 3.669 5.239 1.00 0.00 C ATOM 59 CG GLU A 5 4.486 3.164 4.901 1.00 0.00 C ATOM 60 CD GLU A 5 5.487 4.308 5.018 1.00 0.00 C ATOM 61 OE1 GLU A 5 5.067 5.404 5.355 1.00 0.00 O ATOM 62 OE2 GLU A 5 6.657 4.074 4.764 1.00 0.00 O ATOM 0 H GLU A 5 0.672 4.018 5.594 1.00 0.00 H new ATOM 0 HA GLU A 5 2.070 2.332 3.884 1.00 0.00 H new ATOM 0 HB2 GLU A 5 2.854 4.560 4.653 1.00 0.00 H new ATOM 0 HB3 GLU A 5 3.031 3.957 6.289 1.00 0.00 H new ATOM 0 HG2 GLU A 5 4.764 2.355 5.576 1.00 0.00 H new ATOM 0 HG3 GLU A 5 4.503 2.756 3.890 1.00 0.00 H new ATOM 69 N GLY A 6 2.913 0.313 5.018 1.00 0.00 N ATOM 70 CA GLY A 6 3.298 -0.950 5.639 1.00 0.00 C ATOM 71 C GLY A 6 2.092 -1.862 5.829 1.00 0.00 C ATOM 72 O GLY A 6 2.217 -2.966 6.362 1.00 0.00 O ATOM 0 H GLY A 6 3.068 0.352 4.011 1.00 0.00 H new ATOM 0 HA2 GLY A 6 4.042 -1.451 5.019 1.00 0.00 H new ATOM 0 HA3 GLY A 6 3.766 -0.756 6.604 1.00 0.00 H new ATOM 76 N GLU A 7 0.924 -1.398 5.397 1.00 0.00 N ATOM 77 CA GLU A 7 -0.293 -2.190 5.537 1.00 0.00 C ATOM 78 C GLU A 7 -0.549 -2.985 4.261 1.00 0.00 C ATOM 79 O GLU A 7 -0.237 -2.533 3.159 1.00 0.00 O ATOM 80 CB GLU A 7 -1.485 -1.278 5.837 1.00 0.00 C ATOM 81 CG GLU A 7 -2.473 -1.997 6.762 1.00 0.00 C ATOM 82 CD GLU A 7 -2.979 -3.279 6.110 1.00 0.00 C ATOM 83 OE1 GLU A 7 -3.284 -3.242 4.933 1.00 0.00 O ATOM 84 OE2 GLU A 7 -3.051 -4.281 6.804 1.00 0.00 O ATOM 0 H GLU A 7 0.794 -0.489 4.952 1.00 0.00 H new ATOM 0 HA GLU A 7 -0.166 -2.885 6.367 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -1.140 -0.356 6.305 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -1.982 -0.997 4.908 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -1.988 -2.231 7.710 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -3.313 -1.340 6.987 1.00 0.00 H new ATOM 91 N VAL A 8 -1.114 -4.175 4.418 1.00 0.00 N ATOM 92 CA VAL A 8 -1.402 -5.026 3.274 1.00 0.00 C ATOM 93 C VAL A 8 -2.254 -4.284 2.251 1.00 0.00 C ATOM 94 O VAL A 8 -3.174 -3.550 2.612 1.00 0.00 O ATOM 95 CB VAL A 8 -2.135 -6.288 3.732 1.00 0.00 C ATOM 96 CG1 VAL A 8 -2.642 -7.055 2.512 1.00 0.00 C ATOM 97 CG2 VAL A 8 -1.174 -7.178 4.524 1.00 0.00 C ATOM 0 H VAL A 8 -1.380 -4.570 5.320 1.00 0.00 H new ATOM 0 HA VAL A 8 -0.457 -5.304 2.808 1.00 0.00 H new ATOM 0 HB VAL A 8 -2.978 -6.007 4.363 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -3.164 -7.954 2.839 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -3.326 -6.424 1.944 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -1.798 -7.335 1.881 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -1.696 -8.077 4.850 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -0.332 -7.457 3.891 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -0.809 -6.634 5.395 1.00 0.00 H new ATOM 107 N CYS A 9 -1.945 -4.478 0.969 1.00 0.00 N ATOM 108 CA CYS A 9 -2.702 -3.817 -0.092 1.00 0.00 C ATOM 109 C CYS A 9 -2.973 -4.802 -1.222 1.00 0.00 C ATOM 110 O CYS A 9 -2.413 -5.897 -1.244 1.00 0.00 O ATOM 111 CB CYS A 9 -1.926 -2.618 -0.637 1.00 0.00 C ATOM 112 SG CYS A 9 -0.456 -3.207 -1.510 1.00 0.00 S ATOM 0 H CYS A 9 -1.187 -5.078 0.644 1.00 0.00 H new ATOM 0 HA CYS A 9 -3.647 -3.466 0.323 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.556 -2.038 -1.311 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.638 -1.955 0.179 1.00 0.00 H new ATOM 117 N SER A 10 -3.855 -4.411 -2.138 1.00 0.00 N ATOM 118 CA SER A 10 -4.228 -5.261 -3.271 1.00 0.00 C ATOM 119 C SER A 10 -4.906 -6.548 -2.805 1.00 0.00 C ATOM 120 O SER A 10 -5.696 -7.141 -3.538 1.00 0.00 O ATOM 121 CB SER A 10 -3.004 -5.611 -4.118 1.00 0.00 C ATOM 122 OG SER A 10 -2.497 -4.435 -4.730 1.00 0.00 O ATOM 0 H SER A 10 -4.328 -3.507 -2.120 1.00 0.00 H new ATOM 0 HA SER A 10 -4.934 -4.694 -3.877 1.00 0.00 H new ATOM 0 HB2 SER A 10 -2.236 -6.069 -3.494 1.00 0.00 H new ATOM 0 HB3 SER A 10 -3.273 -6.343 -4.880 1.00 0.00 H new ATOM 0 HG SER A 10 -2.021 -3.898 -4.063 1.00 0.00 H new ATOM 128 N TRP A 11 -4.602 -6.972 -1.582 1.00 0.00 N ATOM 129 CA TRP A 11 -5.195 -8.178 -1.030 1.00 0.00 C ATOM 130 C TRP A 11 -6.633 -7.905 -0.597 1.00 0.00 C ATOM 131 O TRP A 11 -7.089 -8.371 0.449 1.00 0.00 O ATOM 132 CB TRP A 11 -4.352 -8.657 0.157 1.00 0.00 C ATOM 133 CG TRP A 11 -3.900 -10.060 -0.078 1.00 0.00 C ATOM 134 CD1 TRP A 11 -2.612 -10.453 -0.215 1.00 0.00 C ATOM 135 CD2 TRP A 11 -4.710 -11.259 -0.204 1.00 0.00 C ATOM 136 NE1 TRP A 11 -2.585 -11.823 -0.415 1.00 0.00 N ATOM 137 CE2 TRP A 11 -3.855 -12.364 -0.415 1.00 0.00 C ATOM 138 CE3 TRP A 11 -6.093 -11.489 -0.151 1.00 0.00 C ATOM 139 CZ2 TRP A 11 -4.356 -13.657 -0.572 1.00 0.00 C ATOM 140 CZ3 TRP A 11 -6.605 -12.787 -0.307 1.00 0.00 C ATOM 141 CH2 TRP A 11 -5.738 -13.870 -0.517 1.00 0.00 C ATOM 0 H TRP A 11 -3.950 -6.497 -0.958 1.00 0.00 H new ATOM 0 HA TRP A 11 -5.213 -8.959 -1.790 1.00 0.00 H new ATOM 0 HB2 TRP A 11 -3.489 -8.004 0.289 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -4.936 -8.602 1.076 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -1.749 -9.805 -0.175 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -1.731 -12.366 -0.546 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -6.768 -10.662 0.011 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -3.683 -14.486 -0.735 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -7.671 -12.953 -0.265 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -6.137 -14.867 -0.636 1.00 0.00 H new ATOM 152 N GLY A 12 -7.346 -7.145 -1.416 1.00 0.00 N ATOM 153 CA GLY A 12 -8.732 -6.814 -1.107 1.00 0.00 C ATOM 154 C GLY A 12 -8.822 -5.494 -0.348 1.00 0.00 C ATOM 155 O GLY A 12 -9.883 -5.135 0.165 1.00 0.00 O ATOM 0 H GLY A 12 -6.995 -6.750 -2.288 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -9.308 -6.747 -2.030 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -9.176 -7.611 -0.511 1.00 0.00 H new ATOM 159 N LYS A 13 -7.705 -4.776 -0.277 1.00 0.00 N ATOM 160 CA LYS A 13 -7.672 -3.496 0.424 1.00 0.00 C ATOM 161 C LYS A 13 -6.936 -2.449 -0.408 1.00 0.00 C ATOM 162 O LYS A 13 -5.861 -2.712 -0.950 1.00 0.00 O ATOM 163 CB LYS A 13 -6.974 -3.658 1.779 1.00 0.00 C ATOM 164 CG LYS A 13 -7.308 -2.458 2.673 1.00 0.00 C ATOM 165 CD LYS A 13 -8.609 -2.726 3.435 1.00 0.00 C ATOM 166 CE LYS A 13 -8.299 -3.454 4.745 1.00 0.00 C ATOM 167 NZ LYS A 13 -9.569 -3.712 5.482 1.00 0.00 N ATOM 0 H LYS A 13 -6.817 -5.056 -0.693 1.00 0.00 H new ATOM 0 HA LYS A 13 -8.698 -3.163 0.582 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -7.296 -4.583 2.258 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -5.896 -3.731 1.638 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -6.494 -2.279 3.376 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -7.410 -1.558 2.067 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -9.121 -1.786 3.642 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -9.282 -3.327 2.824 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -7.788 -4.394 4.539 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -7.626 -2.853 5.357 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -9.359 -4.207 6.372 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -10.039 -2.808 5.691 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -10.196 -4.301 4.898 1.00 0.00 H new ATOM 181 N LYS A 14 -7.522 -1.259 -0.505 1.00 0.00 N ATOM 182 CA LYS A 14 -6.916 -0.176 -1.268 1.00 0.00 C ATOM 183 C LYS A 14 -6.055 0.689 -0.361 1.00 0.00 C ATOM 184 O LYS A 14 -6.445 1.021 0.757 1.00 0.00 O ATOM 185 CB LYS A 14 -8.004 0.681 -1.921 1.00 0.00 C ATOM 186 CG LYS A 14 -8.792 -0.167 -2.924 1.00 0.00 C ATOM 187 CD LYS A 14 -9.864 0.695 -3.595 1.00 0.00 C ATOM 188 CE LYS A 14 -10.683 -0.159 -4.564 1.00 0.00 C ATOM 189 NZ LYS A 14 -9.794 -0.676 -5.644 1.00 0.00 N ATOM 0 H LYS A 14 -8.412 -1.022 -0.066 1.00 0.00 H new ATOM 0 HA LYS A 14 -6.287 -0.608 -2.046 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -8.675 1.078 -1.159 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -7.554 1.536 -2.426 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -8.119 -0.578 -3.676 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -9.256 -1.012 -2.416 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -10.517 1.132 -2.840 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -9.397 1.522 -4.130 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -11.147 -0.989 -4.031 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -11.490 0.434 -4.995 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -10.371 -0.973 -6.457 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -9.137 0.073 -5.941 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -9.253 -1.490 -5.288 1.00 0.00 H new ATOM 203 N CYS A 15 -4.878 1.042 -0.854 1.00 0.00 N ATOM 204 CA CYS A 15 -3.957 1.861 -0.086 1.00 0.00 C ATOM 205 C CYS A 15 -4.477 3.289 0.022 1.00 0.00 C ATOM 206 O CYS A 15 -5.194 3.769 -0.857 1.00 0.00 O ATOM 207 CB CYS A 15 -2.588 1.855 -0.760 1.00 0.00 C ATOM 208 SG CYS A 15 -1.319 2.332 0.437 1.00 0.00 S ATOM 0 H CYS A 15 -4.540 0.775 -1.779 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.869 1.448 0.919 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.372 0.864 -1.158 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.584 2.545 -1.604 1.00 0.00 H new ATOM 213 N CYS A 16 -4.129 3.954 1.113 1.00 0.00 N ATOM 214 CA CYS A 16 -4.574 5.322 1.350 1.00 0.00 C ATOM 215 C CYS A 16 -4.079 6.247 0.243 1.00 0.00 C ATOM 216 O CYS A 16 -4.810 7.124 -0.216 1.00 0.00 O ATOM 217 CB CYS A 16 -4.039 5.795 2.704 1.00 0.00 C ATOM 218 SG CYS A 16 -4.857 4.884 4.044 1.00 0.00 S ATOM 0 H CYS A 16 -3.539 3.569 1.850 1.00 0.00 H new ATOM 0 HA CYS A 16 -5.664 5.347 1.354 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -2.961 5.641 2.753 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -4.214 6.865 2.820 1.00 0.00 H new ATOM 223 N ASP A 17 -2.838 6.044 -0.183 1.00 0.00 N ATOM 224 CA ASP A 17 -2.256 6.861 -1.245 1.00 0.00 C ATOM 225 C ASP A 17 -1.606 5.981 -2.310 1.00 0.00 C ATOM 226 O ASP A 17 -0.398 5.773 -2.302 1.00 0.00 O ATOM 227 CB ASP A 17 -1.212 7.811 -0.654 1.00 0.00 C ATOM 228 CG ASP A 17 -1.899 8.952 0.091 1.00 0.00 C ATOM 229 OD1 ASP A 17 -3.106 9.079 -0.037 1.00 0.00 O ATOM 230 OD2 ASP A 17 -1.206 9.686 0.776 1.00 0.00 O ATOM 0 H ASP A 17 -2.217 5.325 0.187 1.00 0.00 H new ATOM 0 HA ASP A 17 -3.053 7.439 -1.712 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -0.557 7.266 0.025 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -0.584 8.212 -1.449 1.00 0.00 H new ATOM 235 N LEU A 18 -2.415 5.474 -3.228 1.00 0.00 N ATOM 236 CA LEU A 18 -1.911 4.616 -4.298 1.00 0.00 C ATOM 237 C LEU A 18 -0.979 5.396 -5.221 1.00 0.00 C ATOM 238 O LEU A 18 -0.160 4.813 -5.929 1.00 0.00 O ATOM 239 CB LEU A 18 -3.091 4.056 -5.104 1.00 0.00 C ATOM 240 CG LEU A 18 -3.878 3.050 -4.250 1.00 0.00 C ATOM 241 CD1 LEU A 18 -5.275 2.877 -4.842 1.00 0.00 C ATOM 242 CD2 LEU A 18 -3.184 1.679 -4.253 1.00 0.00 C ATOM 0 H LEU A 18 -3.421 5.639 -3.257 1.00 0.00 H new ATOM 0 HA LEU A 18 -1.348 3.795 -3.853 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -3.745 4.869 -5.419 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -2.726 3.571 -6.009 1.00 0.00 H new ATOM 0 HG LEU A 18 -3.931 3.429 -3.229 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -5.839 2.164 -4.241 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -5.790 3.837 -4.845 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -5.194 2.506 -5.864 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -3.756 0.980 -3.643 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -3.124 1.304 -5.275 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -2.179 1.779 -3.844 1.00 0.00 H new ATOM 254 N ASP A 19 -1.117 6.715 -5.214 1.00 0.00 N ATOM 255 CA ASP A 19 -0.291 7.562 -6.061 1.00 0.00 C ATOM 256 C ASP A 19 1.126 7.673 -5.502 1.00 0.00 C ATOM 257 O ASP A 19 2.094 7.746 -6.260 1.00 0.00 O ATOM 258 CB ASP A 19 -0.909 8.957 -6.160 1.00 0.00 C ATOM 259 CG ASP A 19 -2.197 8.895 -6.974 1.00 0.00 C ATOM 260 OD1 ASP A 19 -2.416 7.886 -7.626 1.00 0.00 O ATOM 261 OD2 ASP A 19 -2.947 9.858 -6.935 1.00 0.00 O ATOM 0 H ASP A 19 -1.789 7.218 -4.635 1.00 0.00 H new ATOM 0 HA ASP A 19 -0.242 7.110 -7.052 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -1.117 9.344 -5.163 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -0.205 9.644 -6.629 1.00 0.00 H new ATOM 266 N ASN A 20 1.242 7.692 -4.176 1.00 0.00 N ATOM 267 CA ASN A 20 2.551 7.802 -3.538 1.00 0.00 C ATOM 268 C ASN A 20 3.007 6.450 -2.991 1.00 0.00 C ATOM 269 O ASN A 20 4.147 6.303 -2.551 1.00 0.00 O ATOM 270 CB ASN A 20 2.486 8.832 -2.405 1.00 0.00 C ATOM 271 CG ASN A 20 2.049 10.178 -2.947 1.00 0.00 C ATOM 272 OD1 ASN A 20 2.660 10.712 -3.873 1.00 0.00 O ATOM 273 ND2 ASN A 20 1.006 10.754 -2.423 1.00 0.00 N ATOM 0 H ASN A 20 0.455 7.633 -3.529 1.00 0.00 H new ATOM 0 HA ASN A 20 3.275 8.128 -4.285 1.00 0.00 H new ATOM 0 HB2 ASN A 20 1.788 8.496 -1.638 1.00 0.00 H new ATOM 0 HB3 ASN A 20 3.463 8.923 -1.929 1.00 0.00 H new ATOM 0 HD21 ASN A 20 0.688 11.655 -2.779 1.00 0.00 H new ATOM 0 HD22 ASN A 20 0.506 10.304 -1.656 1.00 0.00 H new ATOM 280 N PHE A 21 2.112 5.463 -3.035 1.00 0.00 N ATOM 281 CA PHE A 21 2.434 4.119 -2.556 1.00 0.00 C ATOM 282 C PHE A 21 2.025 3.065 -3.579 1.00 0.00 C ATOM 283 O PHE A 21 1.139 3.290 -4.401 1.00 0.00 O ATOM 284 CB PHE A 21 1.738 3.839 -1.221 1.00 0.00 C ATOM 285 CG PHE A 21 2.302 4.753 -0.159 1.00 0.00 C ATOM 286 CD1 PHE A 21 1.991 6.114 -0.181 1.00 0.00 C ATOM 287 CD2 PHE A 21 3.111 4.237 0.859 1.00 0.00 C ATOM 288 CE1 PHE A 21 2.492 6.966 0.808 1.00 0.00 C ATOM 289 CE2 PHE A 21 3.613 5.089 1.849 1.00 0.00 C ATOM 290 CZ PHE A 21 3.304 6.453 1.824 1.00 0.00 C ATOM 0 H PHE A 21 1.164 5.568 -3.395 1.00 0.00 H new ATOM 0 HA PHE A 21 3.513 4.068 -2.411 1.00 0.00 H new ATOM 0 HB2 PHE A 21 0.664 3.996 -1.318 1.00 0.00 H new ATOM 0 HB3 PHE A 21 1.883 2.797 -0.934 1.00 0.00 H new ATOM 0 HD1 PHE A 21 1.362 6.510 -0.964 1.00 0.00 H new ATOM 0 HD2 PHE A 21 3.348 3.183 0.881 1.00 0.00 H new ATOM 0 HE1 PHE A 21 2.252 8.019 0.787 1.00 0.00 H new ATOM 0 HE2 PHE A 21 4.240 4.693 2.634 1.00 0.00 H new ATOM 0 HZ PHE A 21 3.692 7.109 2.589 1.00 0.00 H new ATOM 300 N TYR A 22 2.695 1.920 -3.522 1.00 0.00 N ATOM 301 CA TYR A 22 2.419 0.827 -4.444 1.00 0.00 C ATOM 302 C TYR A 22 2.304 -0.494 -3.697 1.00 0.00 C ATOM 303 O TYR A 22 2.444 -0.538 -2.477 1.00 0.00 O ATOM 304 CB TYR A 22 3.529 0.741 -5.483 1.00 0.00 C ATOM 305 CG TYR A 22 4.846 0.527 -4.813 1.00 0.00 C ATOM 306 CD1 TYR A 22 5.306 -0.769 -4.571 1.00 0.00 C ATOM 307 CD2 TYR A 22 5.641 1.626 -4.487 1.00 0.00 C ATOM 308 CE1 TYR A 22 6.556 -0.965 -4.008 1.00 0.00 C ATOM 309 CE2 TYR A 22 6.883 1.426 -3.911 1.00 0.00 C ATOM 310 CZ TYR A 22 7.351 0.135 -3.672 1.00 0.00 C ATOM 311 OH TYR A 22 8.602 -0.055 -3.124 1.00 0.00 O ATOM 0 H TYR A 22 3.434 1.725 -2.846 1.00 0.00 H new ATOM 0 HA TYR A 22 1.469 1.023 -4.942 1.00 0.00 H new ATOM 0 HB2 TYR A 22 3.327 -0.077 -6.175 1.00 0.00 H new ATOM 0 HB3 TYR A 22 3.557 1.657 -6.073 1.00 0.00 H new ATOM 0 HD1 TYR A 22 4.687 -1.618 -4.823 1.00 0.00 H new ATOM 0 HD2 TYR A 22 5.289 2.628 -4.683 1.00 0.00 H new ATOM 0 HE1 TYR A 22 6.917 -1.967 -3.829 1.00 0.00 H new ATOM 0 HE2 TYR A 22 7.494 2.276 -3.645 1.00 0.00 H new ATOM 0 HH TYR A 22 9.019 0.815 -2.952 1.00 0.00 H new ATOM 321 N CYS A 23 2.040 -1.567 -4.442 1.00 0.00 N ATOM 322 CA CYS A 23 1.900 -2.890 -3.852 1.00 0.00 C ATOM 323 C CYS A 23 3.096 -3.783 -4.222 1.00 0.00 C ATOM 324 O CYS A 23 3.137 -4.340 -5.320 1.00 0.00 O ATOM 325 CB CYS A 23 0.594 -3.529 -4.331 1.00 0.00 C ATOM 326 SG CYS A 23 -0.800 -2.767 -3.457 1.00 0.00 S ATOM 0 H CYS A 23 1.920 -1.542 -5.455 1.00 0.00 H new ATOM 0 HA CYS A 23 1.876 -2.789 -2.767 1.00 0.00 H new ATOM 0 HB2 CYS A 23 0.482 -3.393 -5.407 1.00 0.00 H new ATOM 0 HB3 CYS A 23 0.611 -4.603 -4.146 1.00 0.00 H new ATOM 331 N PRO A 24 4.062 -3.934 -3.332 1.00 0.00 N ATOM 332 CA PRO A 24 5.274 -4.778 -3.575 1.00 0.00 C ATOM 333 C PRO A 24 4.909 -6.199 -3.972 1.00 0.00 C ATOM 334 O PRO A 24 3.947 -6.763 -3.463 1.00 0.00 O ATOM 335 CB PRO A 24 5.984 -4.791 -2.218 1.00 0.00 C ATOM 336 CG PRO A 24 5.545 -3.548 -1.546 1.00 0.00 C ATOM 337 CD PRO A 24 4.116 -3.308 -2.002 1.00 0.00 C ATOM 0 HA PRO A 24 5.881 -4.385 -4.390 1.00 0.00 H new ATOM 0 HB2 PRO A 24 5.710 -5.672 -1.637 1.00 0.00 H new ATOM 0 HB3 PRO A 24 7.067 -4.813 -2.339 1.00 0.00 H new ATOM 0 HG2 PRO A 24 5.597 -3.651 -0.462 1.00 0.00 H new ATOM 0 HG3 PRO A 24 6.187 -2.710 -1.817 1.00 0.00 H new ATOM 0 HD2 PRO A 24 3.397 -3.759 -1.318 1.00 0.00 H new ATOM 0 HD3 PRO A 24 3.885 -2.244 -2.051 1.00 0.00 H new ATOM 345 N MET A 25 5.685 -6.765 -4.876 1.00 0.00 N ATOM 346 CA MET A 25 5.431 -8.129 -5.336 1.00 0.00 C ATOM 347 C MET A 25 6.188 -9.142 -4.481 1.00 0.00 C ATOM 348 O MET A 25 7.249 -9.626 -4.872 1.00 0.00 O ATOM 349 CB MET A 25 5.857 -8.273 -6.797 1.00 0.00 C ATOM 350 CG MET A 25 4.760 -7.724 -7.711 1.00 0.00 C ATOM 351 SD MET A 25 3.329 -8.832 -7.682 1.00 0.00 S ATOM 352 CE MET A 25 2.323 -7.932 -8.887 1.00 0.00 C ATOM 0 H MET A 25 6.491 -6.312 -5.307 1.00 0.00 H new ATOM 0 HA MET A 25 4.363 -8.326 -5.245 1.00 0.00 H new ATOM 0 HB2 MET A 25 6.789 -7.735 -6.969 1.00 0.00 H new ATOM 0 HB3 MET A 25 6.046 -9.321 -7.029 1.00 0.00 H new ATOM 0 HG2 MET A 25 4.466 -6.727 -7.384 1.00 0.00 H new ATOM 0 HG3 MET A 25 5.137 -7.627 -8.729 1.00 0.00 H new ATOM 0 HE1 MET A 25 1.374 -8.449 -9.027 1.00 0.00 H new ATOM 0 HE2 MET A 25 2.136 -6.922 -8.523 1.00 0.00 H new ATOM 0 HE3 MET A 25 2.853 -7.882 -9.838 1.00 0.00 H new ATOM 362 N GLU A 26 5.637 -9.457 -3.311 1.00 0.00 N ATOM 363 CA GLU A 26 6.270 -10.414 -2.408 1.00 0.00 C ATOM 364 C GLU A 26 5.225 -11.298 -1.730 1.00 0.00 C ATOM 365 O GLU A 26 5.327 -11.589 -0.539 1.00 0.00 O ATOM 366 CB GLU A 26 7.085 -9.676 -1.345 1.00 0.00 C ATOM 367 CG GLU A 26 8.314 -9.035 -1.992 1.00 0.00 C ATOM 368 CD GLU A 26 9.087 -8.230 -0.955 1.00 0.00 C ATOM 369 OE1 GLU A 26 8.579 -8.069 0.142 1.00 0.00 O ATOM 370 OE2 GLU A 26 10.176 -7.783 -1.274 1.00 0.00 O ATOM 0 H GLU A 26 4.759 -9.066 -2.968 1.00 0.00 H new ATOM 0 HA GLU A 26 6.932 -11.048 -2.998 1.00 0.00 H new ATOM 0 HB2 GLU A 26 6.472 -8.911 -0.869 1.00 0.00 H new ATOM 0 HB3 GLU A 26 7.394 -10.370 -0.563 1.00 0.00 H new ATOM 0 HG2 GLU A 26 8.955 -9.807 -2.418 1.00 0.00 H new ATOM 0 HG3 GLU A 26 8.007 -8.387 -2.813 1.00 0.00 H new ATOM 377 N PHE A 27 4.222 -11.722 -2.496 1.00 0.00 N ATOM 378 CA PHE A 27 3.162 -12.575 -1.963 1.00 0.00 C ATOM 379 C PHE A 27 2.266 -11.795 -1.003 1.00 0.00 C ATOM 380 O PHE A 27 1.052 -11.996 -0.971 1.00 0.00 O ATOM 381 CB PHE A 27 3.777 -13.772 -1.239 1.00 0.00 C ATOM 382 CG PHE A 27 2.795 -14.916 -1.235 1.00 0.00 C ATOM 383 CD1 PHE A 27 2.557 -15.635 -2.412 1.00 0.00 C ATOM 384 CD2 PHE A 27 2.124 -15.260 -0.055 1.00 0.00 C ATOM 385 CE1 PHE A 27 1.647 -16.699 -2.409 1.00 0.00 C ATOM 386 CE2 PHE A 27 1.214 -16.322 -0.053 1.00 0.00 C ATOM 387 CZ PHE A 27 0.975 -17.042 -1.231 1.00 0.00 C ATOM 0 H PHE A 27 4.121 -11.490 -3.484 1.00 0.00 H new ATOM 0 HA PHE A 27 2.551 -12.926 -2.795 1.00 0.00 H new ATOM 0 HB2 PHE A 27 4.701 -14.074 -1.732 1.00 0.00 H new ATOM 0 HB3 PHE A 27 4.037 -13.498 -0.216 1.00 0.00 H new ATOM 0 HD1 PHE A 27 3.075 -15.369 -3.322 1.00 0.00 H new ATOM 0 HD2 PHE A 27 2.309 -14.705 0.853 1.00 0.00 H new ATOM 0 HE1 PHE A 27 1.464 -17.255 -3.316 1.00 0.00 H new ATOM 0 HE2 PHE A 27 0.695 -16.587 0.857 1.00 0.00 H new ATOM 0 HZ PHE A 27 0.272 -17.862 -1.230 1.00 0.00 H new ATOM 397 N ILE A 28 2.874 -10.904 -0.229 1.00 0.00 N ATOM 398 CA ILE A 28 2.137 -10.086 0.728 1.00 0.00 C ATOM 399 C ILE A 28 2.531 -8.620 0.582 1.00 0.00 C ATOM 400 O ILE A 28 3.310 -8.091 1.374 1.00 0.00 O ATOM 401 CB ILE A 28 2.420 -10.563 2.151 1.00 0.00 C ATOM 402 CG1 ILE A 28 3.916 -10.862 2.307 1.00 0.00 C ATOM 403 CG2 ILE A 28 1.610 -11.827 2.434 1.00 0.00 C ATOM 404 CD1 ILE A 28 4.243 -11.139 3.779 1.00 0.00 C ATOM 0 H ILE A 28 3.879 -10.729 -0.245 1.00 0.00 H new ATOM 0 HA ILE A 28 1.071 -10.185 0.526 1.00 0.00 H new ATOM 0 HB ILE A 28 2.135 -9.784 2.858 1.00 0.00 H new ATOM 0 HG12 ILE A 28 4.189 -11.723 1.697 1.00 0.00 H new ATOM 0 HG13 ILE A 28 4.504 -10.017 1.948 1.00 0.00 H new ATOM 0 HG21 ILE A 28 1.811 -12.168 3.449 1.00 0.00 H new ATOM 0 HG22 ILE A 28 0.547 -11.609 2.328 1.00 0.00 H new ATOM 0 HG23 ILE A 28 1.893 -12.606 1.726 1.00 0.00 H new ATOM 0 HD11 ILE A 28 5.307 -11.351 3.882 1.00 0.00 H new ATOM 0 HD12 ILE A 28 3.987 -10.266 4.379 1.00 0.00 H new ATOM 0 HD13 ILE A 28 3.667 -11.998 4.124 1.00 0.00 H new ATOM 416 N PRO A 29 2.026 -7.960 -0.427 1.00 0.00 N ATOM 417 CA PRO A 29 2.353 -6.531 -0.697 1.00 0.00 C ATOM 418 C PRO A 29 1.965 -5.618 0.452 1.00 0.00 C ATOM 419 O PRO A 29 0.891 -5.764 1.025 1.00 0.00 O ATOM 420 CB PRO A 29 1.512 -6.183 -1.927 1.00 0.00 C ATOM 421 CG PRO A 29 1.157 -7.487 -2.556 1.00 0.00 C ATOM 422 CD PRO A 29 1.079 -8.496 -1.417 1.00 0.00 C ATOM 0 HA PRO A 29 3.425 -6.395 -0.837 1.00 0.00 H new ATOM 0 HB2 PRO A 29 0.617 -5.628 -1.645 1.00 0.00 H new ATOM 0 HB3 PRO A 29 2.072 -5.554 -2.619 1.00 0.00 H new ATOM 0 HG2 PRO A 29 0.205 -7.420 -3.083 1.00 0.00 H new ATOM 0 HG3 PRO A 29 1.907 -7.784 -3.289 1.00 0.00 H new ATOM 0 HD2 PRO A 29 0.070 -8.568 -1.011 1.00 0.00 H new ATOM 0 HD3 PRO A 29 1.362 -9.496 -1.745 1.00 0.00 H new ATOM 430 N HIS A 30 2.827 -4.654 0.750 1.00 0.00 N ATOM 431 CA HIS A 30 2.544 -3.691 1.804 1.00 0.00 C ATOM 432 C HIS A 30 2.725 -2.271 1.278 1.00 0.00 C ATOM 433 O HIS A 30 3.742 -1.958 0.660 1.00 0.00 O ATOM 434 CB HIS A 30 3.461 -3.923 3.002 1.00 0.00 C ATOM 435 CG HIS A 30 3.187 -5.280 3.584 1.00 0.00 C ATOM 436 ND1 HIS A 30 3.907 -6.409 3.221 1.00 0.00 N ATOM 437 CD2 HIS A 30 2.265 -5.703 4.505 1.00 0.00 C ATOM 438 CE1 HIS A 30 3.405 -7.446 3.915 1.00 0.00 C ATOM 439 NE2 HIS A 30 2.403 -7.070 4.713 1.00 0.00 N ATOM 0 H HIS A 30 3.722 -4.519 0.280 1.00 0.00 H new ATOM 0 HA HIS A 30 1.511 -3.824 2.125 1.00 0.00 H new ATOM 0 HB2 HIS A 30 4.504 -3.851 2.695 1.00 0.00 H new ATOM 0 HB3 HIS A 30 3.296 -3.152 3.755 1.00 0.00 H new ATOM 0 HD2 HIS A 30 1.540 -5.070 4.995 1.00 0.00 H new ATOM 0 HE1 HIS A 30 3.768 -8.460 3.836 1.00 0.00 H new ATOM 0 HE2 HIS A 30 1.856 -7.660 5.341 1.00 0.00 H new ATOM 447 N CYS A 31 1.731 -1.420 1.527 1.00 0.00 N ATOM 448 CA CYS A 31 1.788 -0.031 1.074 1.00 0.00 C ATOM 449 C CYS A 31 3.200 0.509 1.219 1.00 0.00 C ATOM 450 O CYS A 31 3.612 0.908 2.308 1.00 0.00 O ATOM 451 CB CYS A 31 0.847 0.821 1.917 1.00 0.00 C ATOM 452 SG CYS A 31 -0.858 0.591 1.359 1.00 0.00 S ATOM 0 H CYS A 31 0.882 -1.665 2.036 1.00 0.00 H new ATOM 0 HA CYS A 31 1.489 0.008 0.026 1.00 0.00 H new ATOM 0 HB2 CYS A 31 0.935 0.545 2.968 1.00 0.00 H new ATOM 0 HB3 CYS A 31 1.126 1.872 1.839 1.00 0.00 H new ATOM 457 N LYS A 32 3.937 0.505 0.115 1.00 0.00 N ATOM 458 CA LYS A 32 5.309 0.981 0.121 1.00 0.00 C ATOM 459 C LYS A 32 5.437 2.264 -0.680 1.00 0.00 C ATOM 460 O LYS A 32 4.956 2.348 -1.809 1.00 0.00 O ATOM 461 CB LYS A 32 6.224 -0.085 -0.477 1.00 0.00 C ATOM 462 CG LYS A 32 7.695 0.356 -0.408 1.00 0.00 C ATOM 463 CD LYS A 32 8.117 0.579 1.054 1.00 0.00 C ATOM 464 CE LYS A 32 9.641 0.549 1.172 1.00 0.00 C ATOM 465 NZ LYS A 32 10.025 0.809 2.589 1.00 0.00 N ATOM 0 H LYS A 32 3.606 0.178 -0.793 1.00 0.00 H new ATOM 0 HA LYS A 32 5.600 1.183 1.152 1.00 0.00 H new ATOM 0 HB2 LYS A 32 6.096 -1.024 0.061 1.00 0.00 H new ATOM 0 HB3 LYS A 32 5.944 -0.271 -1.514 1.00 0.00 H new ATOM 0 HG2 LYS A 32 8.331 -0.402 -0.866 1.00 0.00 H new ATOM 0 HG3 LYS A 32 7.833 1.275 -0.978 1.00 0.00 H new ATOM 0 HD2 LYS A 32 7.736 1.537 1.408 1.00 0.00 H new ATOM 0 HD3 LYS A 32 7.680 -0.192 1.688 1.00 0.00 H new ATOM 0 HE2 LYS A 32 10.024 -0.419 0.850 1.00 0.00 H new ATOM 0 HE3 LYS A 32 10.084 1.300 0.518 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 11.061 0.790 2.677 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 9.670 1.742 2.879 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 9.612 0.076 3.201 1.00 0.00 H new ATOM 479 N LYS A 33 6.082 3.258 -0.088 1.00 0.00 N ATOM 480 CA LYS A 33 6.257 4.539 -0.754 1.00 0.00 C ATOM 481 C LYS A 33 7.345 4.446 -1.822 1.00 0.00 C ATOM 482 O LYS A 33 8.345 3.754 -1.646 1.00 0.00 O ATOM 483 CB LYS A 33 6.622 5.611 0.279 1.00 0.00 C ATOM 484 CG LYS A 33 6.209 6.994 -0.237 1.00 0.00 C ATOM 485 CD LYS A 33 6.369 8.028 0.877 1.00 0.00 C ATOM 486 CE LYS A 33 5.697 9.332 0.448 1.00 0.00 C ATOM 487 NZ LYS A 33 5.799 10.330 1.550 1.00 0.00 N ATOM 0 H LYS A 33 6.490 3.203 0.845 1.00 0.00 H new ATOM 0 HA LYS A 33 5.321 4.812 -1.242 1.00 0.00 H new ATOM 0 HB2 LYS A 33 6.122 5.402 1.225 1.00 0.00 H new ATOM 0 HB3 LYS A 33 7.694 5.591 0.474 1.00 0.00 H new ATOM 0 HG2 LYS A 33 6.822 7.271 -1.094 1.00 0.00 H new ATOM 0 HG3 LYS A 33 5.174 6.971 -0.579 1.00 0.00 H new ATOM 0 HD2 LYS A 33 5.921 7.659 1.800 1.00 0.00 H new ATOM 0 HD3 LYS A 33 7.426 8.199 1.082 1.00 0.00 H new ATOM 0 HE2 LYS A 33 6.173 9.719 -0.453 1.00 0.00 H new ATOM 0 HE3 LYS A 33 4.650 9.151 0.203 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 5.342 11.217 1.258 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 5.326 9.960 2.399 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 6.801 10.511 1.763 1.00 0.00 H new