USER MOD reduce.3.24.130724 H: found=0, std=0, add=173, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 173 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 1 CYS N :NH3+ -153:sc= 0.1 (180deg=0.00435) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 13 HIS : no HD1:sc= 0 X(o=0,f=-0.042) USER MOD Single : A 18 ASN : amide:sc= -0.522 K(o=-0.52,f=-0.0011) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot 180:sc= -0.135 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 2.377 -0.530 9.130 1.00 12.00 N ATOM 2 CA CYS A 1 2.083 0.160 7.880 1.00 20.31 C ATOM 3 C CYS A 1 3.221 -0.018 6.880 1.00 3.11 C ATOM 4 O CYS A 1 4.396 0.032 7.244 1.00 2.24 O ATOM 5 CB CYS A 1 1.844 1.648 8.137 1.00 13.44 C ATOM 6 SG CYS A 1 3.286 2.525 8.823 1.00 24.14 S ATOM 0 H1 CYS A 1 1.487 -0.795 9.598 1.00 12.00 H new ATOM 0 H2 CYS A 1 2.932 -1.387 8.931 1.00 12.00 H new ATOM 0 H3 CYS A 1 2.922 0.099 9.754 1.00 12.00 H new ATOM 0 HA CYS A 1 1.179 -0.278 7.457 1.00 20.31 H new ATOM 0 HB2 CYS A 1 1.553 2.125 7.201 1.00 13.44 H new ATOM 0 HB3 CYS A 1 1.005 1.757 8.824 1.00 13.44 H new ATOM 13 N LYS A 2 2.865 -0.226 5.617 1.00 1.13 N ATOM 14 CA LYS A 2 3.857 -0.410 4.563 1.00 54.24 C ATOM 15 C LYS A 2 4.669 0.863 4.352 1.00 12.13 C ATOM 16 O LYS A 2 4.142 1.971 4.453 1.00 12.33 O ATOM 17 CB LYS A 2 3.170 -0.812 3.254 1.00 15.14 C ATOM 18 CG LYS A 2 2.156 -1.931 3.419 1.00 31.21 C ATOM 19 CD LYS A 2 2.773 -3.150 4.084 1.00 54.23 C ATOM 20 CE LYS A 2 2.333 -3.276 5.535 1.00 54.32 C ATOM 21 NZ LYS A 2 1.503 -4.492 5.760 1.00 44.32 N ATOM 0 H LYS A 2 1.897 -0.271 5.298 1.00 1.13 H new ATOM 0 HA LYS A 2 4.535 -1.206 4.871 1.00 54.24 H new ATOM 0 HB2 LYS A 2 2.671 0.060 2.832 1.00 15.14 H new ATOM 0 HB3 LYS A 2 3.929 -1.123 2.536 1.00 15.14 H new ATOM 0 HG2 LYS A 2 1.316 -1.576 4.016 1.00 31.21 H new ATOM 0 HG3 LYS A 2 1.759 -2.210 2.443 1.00 31.21 H new ATOM 0 HD2 LYS A 2 2.487 -4.048 3.537 1.00 54.23 H new ATOM 0 HD3 LYS A 2 3.860 -3.080 4.037 1.00 54.23 H new ATOM 0 HE2 LYS A 2 3.212 -3.312 6.179 1.00 54.32 H new ATOM 0 HE3 LYS A 2 1.765 -2.391 5.820 1.00 54.32 H new ATOM 0 HZ1 LYS A 2 1.224 -4.541 6.761 1.00 44.32 H new ATOM 0 HZ2 LYS A 2 0.652 -4.446 5.165 1.00 44.32 H new ATOM 0 HZ3 LYS A 2 2.054 -5.339 5.512 1.00 44.32 H new ATOM 35 N SER A 3 5.955 0.697 4.057 1.00 61.04 N ATOM 36 CA SER A 3 6.840 1.833 3.834 1.00 24.31 C ATOM 37 C SER A 3 6.935 2.166 2.347 1.00 13.43 C ATOM 38 O SER A 3 7.891 2.796 1.900 1.00 3.52 O ATOM 39 CB SER A 3 8.234 1.537 4.392 1.00 65.41 C ATOM 40 OG SER A 3 8.423 2.161 5.649 1.00 4.05 O ATOM 0 H SER A 3 6.406 -0.213 3.967 1.00 61.04 H new ATOM 0 HA SER A 3 6.423 2.695 4.355 1.00 24.31 H new ATOM 0 HB2 SER A 3 8.367 0.460 4.493 1.00 65.41 H new ATOM 0 HB3 SER A 3 8.992 1.887 3.691 1.00 65.41 H new ATOM 0 HG SER A 3 9.320 1.955 5.985 1.00 4.05 H new ATOM 46 N GLY A 4 5.933 1.736 1.587 1.00 74.22 N ATOM 47 CA GLY A 4 5.920 1.996 0.160 1.00 64.14 C ATOM 48 C GLY A 4 6.543 0.870 -0.640 1.00 73.44 C ATOM 49 O GLY A 4 7.415 0.156 -0.147 1.00 20.02 O ATOM 0 H GLY A 4 5.130 1.212 1.934 1.00 74.22 H new ATOM 0 HA2 GLY A 4 4.892 2.146 -0.169 1.00 64.14 H new ATOM 0 HA3 GLY A 4 6.458 2.922 -0.042 1.00 64.14 H new ATOM 53 N GLY A 5 6.091 0.707 -1.881 1.00 25.33 N ATOM 54 CA GLY A 5 6.620 -0.344 -2.730 1.00 63.51 C ATOM 55 C GLY A 5 6.609 -1.699 -2.052 1.00 33.43 C ATOM 56 O GLY A 5 7.431 -2.562 -2.360 1.00 34.11 O ATOM 0 H GLY A 5 5.369 1.284 -2.312 1.00 25.33 H new ATOM 0 HA2 GLY A 5 6.033 -0.396 -3.647 1.00 63.51 H new ATOM 0 HA3 GLY A 5 7.641 -0.094 -3.019 1.00 63.51 H new ATOM 60 N ALA A 6 5.677 -1.887 -1.123 1.00 50.41 N ATOM 61 CA ALA A 6 5.562 -3.146 -0.399 1.00 23.21 C ATOM 62 C ALA A 6 4.324 -3.921 -0.837 1.00 63.52 C ATOM 63 O ALA A 6 3.315 -3.331 -1.224 1.00 42.01 O ATOM 64 CB ALA A 6 5.523 -2.891 1.100 1.00 12.10 C ATOM 0 H ALA A 6 4.990 -1.182 -0.854 1.00 50.41 H new ATOM 0 HA ALA A 6 6.438 -3.751 -0.632 1.00 23.21 H new ATOM 0 HB1 ALA A 6 5.437 -3.840 1.628 1.00 12.10 H new ATOM 0 HB2 ALA A 6 6.439 -2.386 1.407 1.00 12.10 H new ATOM 0 HB3 ALA A 6 4.665 -2.263 1.340 1.00 12.10 H new ATOM 70 N TRP A 7 4.409 -5.246 -0.776 1.00 45.54 N ATOM 71 CA TRP A 7 3.295 -6.101 -1.169 1.00 43.11 C ATOM 72 C TRP A 7 2.205 -6.099 -0.103 1.00 72.15 C ATOM 73 O TRP A 7 2.489 -6.202 1.090 1.00 32.34 O ATOM 74 CB TRP A 7 3.784 -7.530 -1.413 1.00 24.21 C ATOM 75 CG TRP A 7 3.173 -8.168 -2.624 1.00 11.44 C ATOM 76 CD1 TRP A 7 3.739 -8.289 -3.860 1.00 2.41 C ATOM 77 CD2 TRP A 7 1.878 -8.771 -2.712 1.00 62.53 C ATOM 78 NE1 TRP A 7 2.874 -8.930 -4.713 1.00 31.30 N ATOM 79 CE2 TRP A 7 1.725 -9.238 -4.033 1.00 2.04 C ATOM 80 CE3 TRP A 7 0.833 -8.965 -1.805 1.00 71.41 C ATOM 81 CZ2 TRP A 7 0.570 -9.883 -4.465 1.00 71.44 C ATOM 82 CZ3 TRP A 7 -0.313 -9.606 -2.236 1.00 40.23 C ATOM 83 CH2 TRP A 7 -0.437 -10.059 -3.556 1.00 72.21 C ATOM 0 H TRP A 7 5.237 -5.750 -0.459 1.00 45.54 H new ATOM 0 HA TRP A 7 2.874 -5.705 -2.093 1.00 43.11 H new ATOM 0 HB2 TRP A 7 4.868 -7.521 -1.524 1.00 24.21 H new ATOM 0 HB3 TRP A 7 3.558 -8.138 -0.537 1.00 24.21 H new ATOM 0 HD1 TRP A 7 4.723 -7.933 -4.128 1.00 2.41 H new ATOM 0 HE1 TRP A 7 3.057 -9.142 -5.694 1.00 31.30 H new ATOM 0 HE3 TRP A 7 0.919 -8.620 -0.785 1.00 71.41 H new ATOM 0 HZ2 TRP A 7 0.472 -10.232 -5.482 1.00 71.44 H new ATOM 0 HZ3 TRP A 7 -1.127 -9.760 -1.543 1.00 40.23 H new ATOM 0 HH2 TRP A 7 -1.345 -10.557 -3.862 1.00 72.21 H new ATOM 94 N CYS A 8 0.956 -5.979 -0.540 1.00 71.21 N ATOM 95 CA CYS A 8 -0.178 -5.963 0.376 1.00 35.35 C ATOM 96 C CYS A 8 -1.264 -6.931 -0.085 1.00 50.54 C ATOM 97 O CYS A 8 -1.509 -7.955 0.549 1.00 33.21 O ATOM 98 CB CYS A 8 -0.751 -4.550 0.486 1.00 52.41 C ATOM 99 SG CYS A 8 -0.386 -3.485 -0.946 1.00 52.15 S ATOM 0 H CYS A 8 0.703 -5.891 -1.524 1.00 71.21 H new ATOM 0 HA CYS A 8 0.175 -6.282 1.357 1.00 35.35 H new ATOM 0 HB2 CYS A 8 -1.832 -4.617 0.609 1.00 52.41 H new ATOM 0 HB3 CYS A 8 -0.356 -4.078 1.386 1.00 52.41 H new ATOM 104 N GLY A 9 -1.914 -6.595 -1.196 1.00 2.03 N ATOM 105 CA GLY A 9 -2.967 -7.443 -1.724 1.00 3.11 C ATOM 106 C GLY A 9 -4.238 -7.370 -0.902 1.00 22.54 C ATOM 107 O GLY A 9 -5.141 -6.593 -1.210 1.00 61.05 O ATOM 0 H GLY A 9 -1.730 -5.751 -1.739 1.00 2.03 H new ATOM 0 HA2 GLY A 9 -3.185 -7.149 -2.751 1.00 3.11 H new ATOM 0 HA3 GLY A 9 -2.617 -8.475 -1.755 1.00 3.11 H new ATOM 111 N PHE A 10 -4.309 -8.183 0.147 1.00 54.31 N ATOM 112 CA PHE A 10 -5.481 -8.209 1.016 1.00 3.13 C ATOM 113 C PHE A 10 -5.844 -6.801 1.481 1.00 31.42 C ATOM 114 O PHE A 10 -7.019 -6.475 1.645 1.00 71.13 O ATOM 115 CB PHE A 10 -5.224 -9.108 2.227 1.00 24.31 C ATOM 116 CG PHE A 10 -3.947 -8.790 2.950 1.00 21.12 C ATOM 117 CD1 PHE A 10 -3.915 -7.808 3.928 1.00 62.15 C ATOM 118 CD2 PHE A 10 -2.778 -9.472 2.653 1.00 12.15 C ATOM 119 CE1 PHE A 10 -2.740 -7.513 4.594 1.00 41.35 C ATOM 120 CE2 PHE A 10 -1.601 -9.182 3.317 1.00 1.03 C ATOM 121 CZ PHE A 10 -1.582 -8.201 4.290 1.00 71.34 C ATOM 0 H PHE A 10 -3.570 -8.832 0.416 1.00 54.31 H new ATOM 0 HA PHE A 10 -6.318 -8.611 0.445 1.00 3.13 H new ATOM 0 HB2 PHE A 10 -6.058 -9.015 2.922 1.00 24.31 H new ATOM 0 HB3 PHE A 10 -5.197 -10.147 1.899 1.00 24.31 H new ATOM 0 HD1 PHE A 10 -4.818 -7.268 4.172 1.00 62.15 H new ATOM 0 HD2 PHE A 10 -2.787 -10.240 1.893 1.00 12.15 H new ATOM 0 HE1 PHE A 10 -2.728 -6.744 5.352 1.00 41.35 H new ATOM 0 HE2 PHE A 10 -0.697 -9.722 3.076 1.00 1.03 H new ATOM 0 HZ PHE A 10 -0.664 -7.973 4.811 1.00 71.34 H new ATOM 131 N ASP A 11 -4.827 -5.973 1.692 1.00 24.32 N ATOM 132 CA ASP A 11 -5.038 -4.601 2.138 1.00 12.15 C ATOM 133 C ASP A 11 -4.659 -3.610 1.042 1.00 14.33 C ATOM 134 O ASP A 11 -3.560 -3.054 1.028 1.00 50.43 O ATOM 135 CB ASP A 11 -4.222 -4.322 3.401 1.00 11.10 C ATOM 136 CG ASP A 11 -4.852 -3.254 4.274 1.00 62.31 C ATOM 137 OD1 ASP A 11 -5.629 -2.433 3.740 1.00 33.34 O ATOM 138 OD2 ASP A 11 -4.570 -3.239 5.490 1.00 25.12 O ATOM 0 H ASP A 11 -3.848 -6.228 1.561 1.00 24.32 H new ATOM 0 HA ASP A 11 -6.097 -4.477 2.365 1.00 12.15 H new ATOM 0 HB2 ASP A 11 -4.120 -5.243 3.975 1.00 11.10 H new ATOM 0 HB3 ASP A 11 -3.217 -4.010 3.119 1.00 11.10 H new ATOM 143 N PRO A 12 -5.588 -3.382 0.103 1.00 62.23 N ATOM 144 CA PRO A 12 -5.374 -2.458 -1.014 1.00 41.43 C ATOM 145 C PRO A 12 -5.335 -1.002 -0.563 1.00 5.44 C ATOM 146 O PRO A 12 -5.027 -0.105 -1.348 1.00 65.20 O ATOM 147 CB PRO A 12 -6.585 -2.705 -1.917 1.00 51.14 C ATOM 148 CG PRO A 12 -7.640 -3.223 -1.001 1.00 13.41 C ATOM 149 CD PRO A 12 -6.919 -4.010 0.057 1.00 13.13 C ATOM 0 HA PRO A 12 -4.416 -2.629 -1.506 1.00 41.43 H new ATOM 0 HB2 PRO A 12 -6.905 -1.787 -2.411 1.00 51.14 H new ATOM 0 HB3 PRO A 12 -6.354 -3.425 -2.702 1.00 51.14 H new ATOM 0 HG2 PRO A 12 -8.209 -2.405 -0.559 1.00 13.41 H new ATOM 0 HG3 PRO A 12 -8.350 -3.851 -1.539 1.00 13.41 H new ATOM 0 HD2 PRO A 12 -7.426 -3.947 1.020 1.00 13.13 H new ATOM 0 HD3 PRO A 12 -6.856 -5.067 -0.202 1.00 13.13 H new ATOM 157 N HIS A 13 -5.647 -0.773 0.709 1.00 33.40 N ATOM 158 CA HIS A 13 -5.646 0.575 1.266 1.00 60.32 C ATOM 159 C HIS A 13 -4.866 0.621 2.576 1.00 33.31 C ATOM 160 O HIS A 13 -5.059 1.520 3.394 1.00 41.02 O ATOM 161 CB HIS A 13 -7.079 1.056 1.495 1.00 71.53 C ATOM 162 CG HIS A 13 -7.715 1.650 0.276 1.00 63.50 C ATOM 163 ND1 HIS A 13 -7.271 2.815 -0.312 1.00 44.14 N ATOM 164 CD2 HIS A 13 -8.765 1.230 -0.469 1.00 4.40 C ATOM 165 CE1 HIS A 13 -8.021 3.089 -1.364 1.00 61.42 C ATOM 166 NE2 HIS A 13 -8.935 2.142 -1.482 1.00 52.53 N ATOM 0 H HIS A 13 -5.904 -1.503 1.373 1.00 33.40 H new ATOM 0 HA HIS A 13 -5.159 1.237 0.550 1.00 60.32 H new ATOM 0 HB2 HIS A 13 -7.684 0.217 1.838 1.00 71.53 H new ATOM 0 HB3 HIS A 13 -7.081 1.798 2.294 1.00 71.53 H new ATOM 0 HD2 HIS A 13 -9.358 0.344 -0.299 1.00 4.40 H new ATOM 0 HE1 HIS A 13 -7.907 3.942 -2.017 1.00 61.42 H new ATOM 0 HE2 HIS A 13 -9.651 2.096 -2.207 1.00 52.53 H new ATOM 175 N GLY A 14 -3.986 -0.356 2.770 1.00 25.02 N ATOM 176 CA GLY A 14 -3.190 -0.408 3.983 1.00 74.55 C ATOM 177 C GLY A 14 -1.777 0.098 3.772 1.00 0.11 C ATOM 178 O GLY A 14 -0.863 -0.683 3.508 1.00 10.33 O ATOM 0 H GLY A 14 -3.810 -1.113 2.109 1.00 25.02 H new ATOM 0 HA2 GLY A 14 -3.674 0.188 4.757 1.00 74.55 H new ATOM 0 HA3 GLY A 14 -3.154 -1.435 4.347 1.00 74.55 H new ATOM 182 N CYS A 15 -1.597 1.409 3.887 1.00 0.43 N ATOM 183 CA CYS A 15 -0.286 2.021 3.707 1.00 22.32 C ATOM 184 C CYS A 15 -0.091 3.187 4.671 1.00 63.44 C ATOM 185 O CYS A 15 -1.038 3.905 4.993 1.00 33.22 O ATOM 186 CB CYS A 15 -0.120 2.504 2.264 1.00 25.23 C ATOM 187 SG CYS A 15 -0.358 1.202 1.012 1.00 31.31 S ATOM 0 H CYS A 15 -2.344 2.069 4.104 1.00 0.43 H new ATOM 0 HA CYS A 15 0.471 1.267 3.921 1.00 22.32 H new ATOM 0 HB2 CYS A 15 -0.832 3.308 2.077 1.00 25.23 H new ATOM 0 HB3 CYS A 15 0.877 2.928 2.147 1.00 25.23 H new ATOM 192 N CYS A 16 1.144 3.370 5.128 1.00 72.42 N ATOM 193 CA CYS A 16 1.465 4.448 6.055 1.00 52.14 C ATOM 194 C CYS A 16 1.073 5.802 5.470 1.00 13.13 C ATOM 195 O CYS A 16 0.320 6.560 6.082 1.00 73.30 O ATOM 196 CB CYS A 16 2.957 4.436 6.388 1.00 24.44 C ATOM 197 SG CYS A 16 3.322 4.396 8.172 1.00 53.34 S ATOM 0 H CYS A 16 1.939 2.785 4.871 1.00 72.42 H new ATOM 0 HA CYS A 16 0.895 4.288 6.970 1.00 52.14 H new ATOM 0 HB2 CYS A 16 3.417 3.568 5.915 1.00 24.44 H new ATOM 0 HB3 CYS A 16 3.422 5.320 5.953 1.00 24.44 H new ATOM 202 N GLY A 17 1.590 6.100 4.282 1.00 33.35 N ATOM 203 CA GLY A 17 1.284 7.362 3.635 1.00 31.21 C ATOM 204 C GLY A 17 0.048 7.280 2.761 1.00 40.51 C ATOM 205 O GLY A 17 -0.781 6.388 2.930 1.00 52.12 O ATOM 0 H GLY A 17 2.215 5.490 3.756 1.00 33.35 H new ATOM 0 HA2 GLY A 17 1.138 8.130 4.394 1.00 31.21 H new ATOM 0 HA3 GLY A 17 2.135 7.671 3.028 1.00 31.21 H new ATOM 209 N ASN A 18 -0.077 8.217 1.826 1.00 24.33 N ATOM 210 CA ASN A 18 -1.221 8.248 0.923 1.00 72.42 C ATOM 211 C ASN A 18 -0.958 7.403 -0.319 1.00 73.34 C ATOM 212 O ASN A 18 -1.136 7.865 -1.447 1.00 71.13 O ATOM 213 CB ASN A 18 -1.537 9.689 0.517 1.00 70.42 C ATOM 214 CG ASN A 18 -1.555 10.634 1.702 1.00 30.02 C ATOM 215 OD1 ASN A 18 -2.615 10.953 2.240 1.00 74.43 O ATOM 216 ND2 ASN A 18 -0.377 11.085 2.117 1.00 44.12 N ATOM 0 H ASN A 18 0.600 8.965 1.674 1.00 24.33 H new ATOM 0 HA ASN A 18 -2.079 7.829 1.449 1.00 72.42 H new ATOM 0 HB2 ASN A 18 -0.796 10.031 -0.205 1.00 70.42 H new ATOM 0 HB3 ASN A 18 -2.505 9.719 0.018 1.00 70.42 H new ATOM 0 HD21 ASN A 18 -0.326 11.722 2.912 1.00 44.12 H new ATOM 0 HD22 ASN A 18 0.477 10.794 1.641 1.00 44.12 H new ATOM 223 N CYS A 19 -0.534 6.162 -0.106 1.00 3.24 N ATOM 224 CA CYS A 19 -0.245 5.251 -1.207 1.00 54.15 C ATOM 225 C CYS A 19 -1.229 4.084 -1.218 1.00 64.23 C ATOM 226 O CYS A 19 -1.749 3.686 -0.177 1.00 40.03 O ATOM 227 CB CYS A 19 1.186 4.724 -1.100 1.00 33.04 C ATOM 228 SG CYS A 19 2.429 6.012 -0.759 1.00 71.22 S ATOM 0 H CYS A 19 -0.383 5.764 0.821 1.00 3.24 H new ATOM 0 HA CYS A 19 -0.351 5.804 -2.140 1.00 54.15 H new ATOM 0 HB2 CYS A 19 1.228 3.975 -0.309 1.00 33.04 H new ATOM 0 HB3 CYS A 19 1.447 4.220 -2.031 1.00 33.04 H new ATOM 233 N GLY A 20 -1.479 3.540 -2.406 1.00 73.23 N ATOM 234 CA GLY A 20 -2.399 2.425 -2.532 1.00 61.43 C ATOM 235 C GLY A 20 -1.811 1.275 -3.326 1.00 62.13 C ATOM 236 O GLY A 20 -0.828 1.448 -4.048 1.00 43.21 O ATOM 0 H GLY A 20 -1.061 3.852 -3.283 1.00 73.23 H new ATOM 0 HA2 GLY A 20 -2.676 2.072 -1.538 1.00 61.43 H new ATOM 0 HA3 GLY A 20 -3.314 2.766 -3.016 1.00 61.43 H new ATOM 240 N CYS A 21 -2.412 0.098 -3.193 1.00 60.14 N ATOM 241 CA CYS A 21 -1.941 -1.086 -3.902 1.00 62.44 C ATOM 242 C CYS A 21 -2.608 -1.202 -5.269 1.00 62.44 C ATOM 243 O CYS A 21 -3.310 -2.174 -5.549 1.00 65.35 O ATOM 244 CB CYS A 21 -2.220 -2.344 -3.079 1.00 33.24 C ATOM 245 SG CYS A 21 -1.749 -2.204 -1.324 1.00 22.14 S ATOM 0 H CYS A 21 -3.227 -0.062 -2.600 1.00 60.14 H new ATOM 0 HA CYS A 21 -0.865 -0.987 -4.048 1.00 62.44 H new ATOM 0 HB2 CYS A 21 -3.283 -2.578 -3.141 1.00 33.24 H new ATOM 0 HB3 CYS A 21 -1.683 -3.182 -3.523 1.00 33.24 H new ATOM 250 N LEU A 22 -2.383 -0.205 -6.118 1.00 53.54 N ATOM 251 CA LEU A 22 -2.963 -0.193 -7.457 1.00 1.44 C ATOM 252 C LEU A 22 -2.714 -1.520 -8.169 1.00 11.42 C ATOM 253 O LEU A 22 -3.511 -1.947 -9.003 1.00 35.11 O ATOM 254 CB LEU A 22 -2.377 0.957 -8.277 1.00 65.11 C ATOM 255 CG LEU A 22 -0.981 0.723 -8.859 1.00 54.34 C ATOM 256 CD1 LEU A 22 -0.640 1.801 -9.876 1.00 5.30 C ATOM 257 CD2 LEU A 22 0.059 0.685 -7.749 1.00 1.03 C ATOM 0 H LEU A 22 -1.803 0.606 -5.903 1.00 53.54 H new ATOM 0 HA LEU A 22 -4.039 -0.050 -7.360 1.00 1.44 H new ATOM 0 HB2 LEU A 22 -3.059 1.176 -9.098 1.00 65.11 H new ATOM 0 HB3 LEU A 22 -2.342 1.845 -7.647 1.00 65.11 H new ATOM 0 HG LEU A 22 -0.976 -0.241 -9.367 1.00 54.34 H new ATOM 0 HD11 LEU A 22 0.356 1.619 -10.279 1.00 5.30 H new ATOM 0 HD12 LEU A 22 -1.369 1.781 -10.686 1.00 5.30 H new ATOM 0 HD13 LEU A 22 -0.662 2.778 -9.392 1.00 5.30 H new ATOM 0 HD21 LEU A 22 1.046 0.518 -8.181 1.00 1.03 H new ATOM 0 HD22 LEU A 22 0.054 1.634 -7.213 1.00 1.03 H new ATOM 0 HD23 LEU A 22 -0.176 -0.124 -7.057 1.00 1.03 H new ATOM 269 N VAL A 23 -1.603 -2.167 -7.831 1.00 42.25 N ATOM 270 CA VAL A 23 -1.251 -3.446 -8.435 1.00 1.22 C ATOM 271 C VAL A 23 -0.603 -4.376 -7.414 1.00 64.24 C ATOM 272 O VAL A 23 0.091 -5.325 -7.776 1.00 63.13 O ATOM 273 CB VAL A 23 -0.291 -3.259 -9.625 1.00 34.43 C ATOM 274 CG1 VAL A 23 1.107 -2.916 -9.134 1.00 21.35 C ATOM 275 CG2 VAL A 23 -0.268 -4.510 -10.491 1.00 41.13 C ATOM 0 H VAL A 23 -0.932 -1.826 -7.143 1.00 42.25 H new ATOM 0 HA VAL A 23 -2.178 -3.894 -8.793 1.00 1.22 H new ATOM 0 HB VAL A 23 -0.651 -2.429 -10.233 1.00 34.43 H new ATOM 0 HG11 VAL A 23 1.771 -2.788 -9.988 1.00 21.35 H new ATOM 0 HG12 VAL A 23 1.074 -1.991 -8.558 1.00 21.35 H new ATOM 0 HG13 VAL A 23 1.479 -3.723 -8.503 1.00 21.35 H new ATOM 0 HG21 VAL A 23 0.415 -4.361 -11.327 1.00 41.13 H new ATOM 0 HG22 VAL A 23 0.067 -5.359 -9.895 1.00 41.13 H new ATOM 0 HG23 VAL A 23 -1.270 -4.707 -10.872 1.00 41.13 H new ATOM 285 N GLY A 24 -0.836 -4.095 -6.135 1.00 32.41 N ATOM 286 CA GLY A 24 -0.268 -4.915 -5.082 1.00 34.44 C ATOM 287 C GLY A 24 0.844 -4.210 -4.332 1.00 4.12 C ATOM 288 O GLY A 24 1.266 -4.658 -3.266 1.00 2.14 O ATOM 0 H GLY A 24 -1.407 -3.315 -5.810 1.00 32.41 H new ATOM 0 HA2 GLY A 24 -1.054 -5.195 -4.381 1.00 34.44 H new ATOM 0 HA3 GLY A 24 0.118 -5.838 -5.514 1.00 34.44 H new ATOM 292 N PHE A 25 1.322 -3.103 -4.891 1.00 61.32 N ATOM 293 CA PHE A 25 2.395 -2.334 -4.271 1.00 75.33 C ATOM 294 C PHE A 25 1.909 -0.943 -3.874 1.00 72.14 C ATOM 295 O PHE A 25 1.218 -0.273 -4.642 1.00 73.10 O ATOM 296 CB PHE A 25 3.586 -2.219 -5.224 1.00 45.03 C ATOM 297 CG PHE A 25 4.052 -3.540 -5.764 1.00 62.13 C ATOM 298 CD1 PHE A 25 4.741 -4.430 -4.956 1.00 14.10 C ATOM 299 CD2 PHE A 25 3.802 -3.892 -7.081 1.00 20.04 C ATOM 300 CE1 PHE A 25 5.171 -5.646 -5.451 1.00 1.31 C ATOM 301 CE2 PHE A 25 4.230 -5.107 -7.581 1.00 62.53 C ATOM 302 CZ PHE A 25 4.915 -5.986 -6.764 1.00 63.44 C ATOM 0 H PHE A 25 0.983 -2.718 -5.773 1.00 61.32 H new ATOM 0 HA PHE A 25 2.710 -2.860 -3.370 1.00 75.33 H new ATOM 0 HB2 PHE A 25 3.313 -1.571 -6.057 1.00 45.03 H new ATOM 0 HB3 PHE A 25 4.413 -1.737 -4.703 1.00 45.03 H new ATOM 0 HD1 PHE A 25 4.944 -4.170 -3.928 1.00 14.10 H new ATOM 0 HD2 PHE A 25 3.267 -3.209 -7.724 1.00 20.04 H new ATOM 0 HE1 PHE A 25 5.707 -6.331 -4.811 1.00 1.31 H new ATOM 0 HE2 PHE A 25 4.029 -5.369 -8.609 1.00 62.53 H new ATOM 0 HZ PHE A 25 5.249 -6.937 -7.152 1.00 63.44 H new ATOM 312 N CYS A 26 2.274 -0.516 -2.671 1.00 32.30 N ATOM 313 CA CYS A 26 1.875 0.794 -2.170 1.00 22.21 C ATOM 314 C CYS A 26 2.485 1.908 -3.015 1.00 65.24 C ATOM 315 O CYS A 26 3.694 2.141 -2.975 1.00 40.14 O ATOM 316 CB CYS A 26 2.300 0.955 -0.709 1.00 4.50 C ATOM 317 SG CYS A 26 1.166 0.180 0.486 1.00 30.22 S ATOM 0 H CYS A 26 2.846 -1.058 -2.024 1.00 32.30 H new ATOM 0 HA CYS A 26 0.789 0.866 -2.235 1.00 22.21 H new ATOM 0 HB2 CYS A 26 3.294 0.525 -0.582 1.00 4.50 H new ATOM 0 HB3 CYS A 26 2.380 2.018 -0.480 1.00 4.50 H new ATOM 322 N TYR A 27 1.642 2.592 -3.780 1.00 54.15 N ATOM 323 CA TYR A 27 2.097 3.680 -4.636 1.00 44.42 C ATOM 324 C TYR A 27 1.264 4.939 -4.409 1.00 71.32 C ATOM 325 O TYR A 27 0.057 4.949 -4.645 1.00 33.52 O ATOM 326 CB TYR A 27 2.022 3.265 -6.107 1.00 13.31 C ATOM 327 CG TYR A 27 1.343 4.287 -6.991 1.00 22.23 C ATOM 328 CD1 TYR A 27 1.995 5.457 -7.361 1.00 14.53 C ATOM 329 CD2 TYR A 27 0.050 4.083 -7.456 1.00 22.41 C ATOM 330 CE1 TYR A 27 1.378 6.394 -8.167 1.00 10.41 C ATOM 331 CE2 TYR A 27 -0.574 5.012 -8.264 1.00 1.31 C ATOM 332 CZ TYR A 27 0.094 6.167 -8.617 1.00 70.32 C ATOM 333 OH TYR A 27 -0.525 7.097 -9.421 1.00 11.15 O ATOM 0 H TYR A 27 0.639 2.412 -3.825 1.00 54.15 H new ATOM 0 HA TYR A 27 3.133 3.901 -4.379 1.00 44.42 H new ATOM 0 HB2 TYR A 27 3.032 3.090 -6.478 1.00 13.31 H new ATOM 0 HB3 TYR A 27 1.486 2.319 -6.182 1.00 13.31 H new ATOM 0 HD1 TYR A 27 3.001 5.637 -7.012 1.00 14.53 H new ATOM 0 HD2 TYR A 27 -0.477 3.181 -7.180 1.00 22.41 H new ATOM 0 HE1 TYR A 27 1.898 7.299 -8.443 1.00 10.41 H new ATOM 0 HE2 TYR A 27 -1.579 4.836 -8.618 1.00 1.31 H new ATOM 0 HH TYR A 27 -1.425 6.784 -9.651 1.00 11.15 H new ATOM 343 N GLY A 28 1.920 5.999 -3.948 1.00 22.12 N ATOM 344 CA GLY A 28 1.226 7.248 -3.696 1.00 45.32 C ATOM 345 C GLY A 28 2.140 8.453 -3.809 1.00 4.03 C ATOM 346 O GLY A 28 2.901 8.576 -4.769 1.00 41.03 O ATOM 0 H GLY A 28 2.919 6.015 -3.745 1.00 22.12 H new ATOM 0 HA2 GLY A 28 0.404 7.352 -4.404 1.00 45.32 H new ATOM 0 HA3 GLY A 28 0.787 7.221 -2.699 1.00 45.32 H new ATOM 350 N THR A 29 2.066 9.345 -2.827 1.00 13.40 N ATOM 351 CA THR A 29 2.890 10.546 -2.821 1.00 40.51 C ATOM 352 C THR A 29 3.191 11.000 -1.396 1.00 62.44 C ATOM 353 O THR A 29 3.371 12.189 -1.139 1.00 50.43 O ATOM 354 CB THR A 29 2.208 11.700 -3.582 1.00 34.54 C ATOM 355 OG1 THR A 29 1.563 11.196 -4.756 1.00 51.35 O ATOM 356 CG2 THR A 29 3.222 12.765 -3.969 1.00 43.33 C ATOM 0 H THR A 29 1.443 9.258 -2.024 1.00 13.40 H new ATOM 0 HA THR A 29 3.823 10.291 -3.323 1.00 40.51 H new ATOM 0 HB THR A 29 1.464 12.152 -2.926 1.00 34.54 H new ATOM 0 HG1 THR A 29 1.130 11.934 -5.234 1.00 51.35 H new ATOM 0 HG21 THR A 29 2.718 13.569 -4.505 1.00 43.33 H new ATOM 0 HG22 THR A 29 3.690 13.166 -3.070 1.00 43.33 H new ATOM 0 HG23 THR A 29 3.986 12.325 -4.610 1.00 43.33 H new ATOM 364 N GLY A 30 3.245 10.043 -0.475 1.00 5.42 N ATOM 365 CA GLY A 30 3.526 10.366 0.913 1.00 70.51 C ATOM 366 C GLY A 30 4.426 9.341 1.575 1.00 4.44 C ATOM 367 O GLY A 30 5.476 9.686 2.118 1.00 64.35 O ATOM 0 H GLY A 30 3.100 9.051 -0.664 1.00 5.42 H new ATOM 0 HA2 GLY A 30 3.997 11.347 0.966 1.00 70.51 H new ATOM 0 HA3 GLY A 30 2.588 10.432 1.465 1.00 70.51 H new ATOM 371 N CYS A 31 4.014 8.079 1.532 1.00 13.43 N ATOM 372 CA CYS A 31 4.788 7.001 2.135 1.00 4.12 C ATOM 373 C CYS A 31 6.238 7.040 1.658 1.00 32.41 C ATOM 374 O CYS A 31 6.521 7.463 0.537 1.00 12.43 O ATOM 375 CB CYS A 31 4.165 5.645 1.796 1.00 3.12 C ATOM 376 SG CYS A 31 4.088 5.288 0.011 1.00 51.32 S ATOM 377 OXT CYS A 31 7.133 6.645 2.402 1.00 0.00 O ATOM 0 H CYS A 31 3.148 7.777 1.086 1.00 13.43 H new ATOM 0 HA CYS A 31 4.775 7.139 3.216 1.00 4.12 H new ATOM 0 HB2 CYS A 31 4.739 4.860 2.288 1.00 3.12 H new ATOM 0 HB3 CYS A 31 3.156 5.608 2.207 1.00 3.12 H new TER 382 CYS A 31