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+ -149:sc= 0.621 (180deg=0.119) 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= -0.402 K(o=-0.4,f=-1.4) USER MOD Single : A 18 ASN : amide:sc= -2.04 K(o=-2,f=-1.1) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot 180:sc= -0.178 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 2.883 -0.337 9.567 1.00 12.10 N ATOM 2 CA CYS A 1 2.559 -0.036 8.178 1.00 72.41 C ATOM 3 C CYS A 1 3.799 -0.144 7.294 1.00 12.11 C ATOM 4 O CYS A 1 4.928 -0.077 7.780 1.00 4.41 O ATOM 5 CB CYS A 1 1.958 1.366 8.064 1.00 22.24 C ATOM 6 SG CYS A 1 2.823 2.627 9.054 1.00 2.33 S ATOM 0 H1 CYS A 1 2.057 -0.767 10.031 1.00 12.10 H new ATOM 0 H2 CYS A 1 3.683 -1.000 9.601 1.00 12.10 H new ATOM 0 H3 CYS A 1 3.140 0.541 10.062 1.00 12.10 H new ATOM 0 HA CYS A 1 1.826 -0.767 7.836 1.00 72.41 H new ATOM 0 HB2 CYS A 1 1.969 1.671 7.017 1.00 22.24 H new ATOM 0 HB3 CYS A 1 0.914 1.329 8.374 1.00 22.24 H new ATOM 13 N LYS A 2 3.580 -0.311 5.995 1.00 41.25 N ATOM 14 CA LYS A 2 4.677 -0.426 5.042 1.00 3.44 C ATOM 15 C LYS A 2 5.334 0.930 4.803 1.00 43.13 C ATOM 16 O LYS A 2 5.070 1.894 5.521 1.00 41.13 O ATOM 17 CB LYS A 2 4.172 -1.000 3.717 1.00 50.25 C ATOM 18 CG LYS A 2 3.230 -2.180 3.885 1.00 35.33 C ATOM 19 CD LYS A 2 3.894 -3.319 4.642 1.00 73.01 C ATOM 20 CE LYS A 2 3.314 -3.471 6.040 1.00 35.01 C ATOM 21 NZ LYS A 2 2.492 -4.706 6.168 1.00 63.12 N ATOM 0 H LYS A 2 2.651 -0.370 5.577 1.00 41.25 H new ATOM 0 HA LYS A 2 5.421 -1.102 5.463 1.00 3.44 H new ATOM 0 HB2 LYS A 2 3.661 -0.214 3.161 1.00 50.25 H new ATOM 0 HB3 LYS A 2 5.027 -1.311 3.116 1.00 50.25 H new ATOM 0 HG2 LYS A 2 2.335 -1.860 4.419 1.00 35.33 H new ATOM 0 HG3 LYS A 2 2.908 -2.532 2.905 1.00 35.33 H new ATOM 0 HD2 LYS A 2 3.763 -4.249 4.090 1.00 73.01 H new ATOM 0 HD3 LYS A 2 4.966 -3.136 4.710 1.00 73.01 H new ATOM 0 HE2 LYS A 2 4.124 -3.497 6.769 1.00 35.01 H new ATOM 0 HE3 LYS A 2 2.701 -2.601 6.276 1.00 35.01 H new ATOM 0 HZ1 LYS A 2 2.115 -4.773 7.135 1.00 63.12 H new ATOM 0 HZ2 LYS A 2 1.704 -4.670 5.490 1.00 63.12 H new ATOM 0 HZ3 LYS A 2 3.083 -5.538 5.968 1.00 63.12 H new ATOM 35 N SER A 3 6.190 0.997 3.788 1.00 71.00 N ATOM 36 CA SER A 3 6.887 2.234 3.455 1.00 15.10 C ATOM 37 C SER A 3 6.767 2.541 1.965 1.00 51.42 C ATOM 38 O SER A 3 7.543 3.324 1.417 1.00 53.05 O ATOM 39 CB SER A 3 8.362 2.136 3.850 1.00 51.41 C ATOM 40 OG SER A 3 8.589 2.719 5.122 1.00 54.25 O ATOM 0 H SER A 3 6.417 0.209 3.182 1.00 71.00 H new ATOM 0 HA SER A 3 6.422 3.046 4.014 1.00 15.10 H new ATOM 0 HB2 SER A 3 8.669 1.090 3.866 1.00 51.41 H new ATOM 0 HB3 SER A 3 8.976 2.637 3.102 1.00 51.41 H new ATOM 0 HG SER A 3 9.538 2.642 5.352 1.00 54.25 H new ATOM 46 N GLY A 4 5.788 1.918 1.316 1.00 42.53 N ATOM 47 CA GLY A 4 5.584 2.138 -0.104 1.00 14.20 C ATOM 48 C GLY A 4 6.263 1.085 -0.957 1.00 21.43 C ATOM 49 O GLY A 4 7.226 0.453 -0.526 1.00 11.03 O ATOM 0 H GLY A 4 5.133 1.266 1.748 1.00 42.53 H new ATOM 0 HA2 GLY A 4 4.515 2.141 -0.318 1.00 14.20 H new ATOM 0 HA3 GLY A 4 5.966 3.122 -0.375 1.00 14.20 H new ATOM 53 N GLY A 5 5.759 0.893 -2.172 1.00 51.33 N ATOM 54 CA GLY A 5 6.334 -0.092 -3.068 1.00 34.43 C ATOM 55 C GLY A 5 6.473 -1.455 -2.417 1.00 24.50 C ATOM 56 O GLY A 5 7.347 -2.240 -2.786 1.00 42.33 O ATOM 0 H GLY A 5 4.962 1.403 -2.552 1.00 51.33 H new ATOM 0 HA2 GLY A 5 5.709 -0.179 -3.957 1.00 34.43 H new ATOM 0 HA3 GLY A 5 7.314 0.251 -3.400 1.00 34.43 H new ATOM 60 N ALA A 6 5.612 -1.737 -1.446 1.00 50.33 N ATOM 61 CA ALA A 6 5.642 -3.012 -0.743 1.00 32.52 C ATOM 62 C ALA A 6 4.391 -3.833 -1.041 1.00 1.13 C ATOM 63 O ALA A 6 3.319 -3.281 -1.287 1.00 11.21 O ATOM 64 CB ALA A 6 5.784 -2.788 0.755 1.00 52.21 C ATOM 0 H ALA A 6 4.884 -1.098 -1.128 1.00 50.33 H new ATOM 0 HA ALA A 6 6.507 -3.573 -1.098 1.00 32.52 H new ATOM 0 HB1 ALA A 6 5.805 -3.750 1.266 1.00 52.21 H new ATOM 0 HB2 ALA A 6 6.710 -2.250 0.956 1.00 52.21 H new ATOM 0 HB3 ALA A 6 4.939 -2.203 1.117 1.00 52.21 H new ATOM 70 N TRP A 7 4.537 -5.153 -1.017 1.00 61.13 N ATOM 71 CA TRP A 7 3.418 -6.050 -1.285 1.00 64.12 C ATOM 72 C TRP A 7 2.411 -6.022 -0.141 1.00 2.23 C ATOM 73 O TRP A 7 2.782 -6.137 1.027 1.00 54.31 O ATOM 74 CB TRP A 7 3.922 -7.478 -1.503 1.00 2.35 C ATOM 75 CG TRP A 7 3.193 -8.207 -2.591 1.00 45.50 C ATOM 76 CD1 TRP A 7 3.655 -8.475 -3.848 1.00 52.03 C ATOM 77 CD2 TRP A 7 1.874 -8.756 -2.519 1.00 30.44 C ATOM 78 NE1 TRP A 7 2.700 -9.160 -4.562 1.00 5.01 N ATOM 79 CE2 TRP A 7 1.600 -9.346 -3.769 1.00 30.24 C ATOM 80 CE3 TRP A 7 0.899 -8.812 -1.519 1.00 70.25 C ATOM 81 CZ2 TRP A 7 0.391 -9.980 -4.043 1.00 43.04 C ATOM 82 CZ3 TRP A 7 -0.301 -9.441 -1.794 1.00 3.22 C ATOM 83 CH2 TRP A 7 -0.546 -10.018 -3.046 1.00 74.22 C ATOM 0 H TRP A 7 5.418 -5.626 -0.815 1.00 61.13 H new ATOM 0 HA TRP A 7 2.919 -5.706 -2.191 1.00 64.12 H new ATOM 0 HB2 TRP A 7 4.984 -7.447 -1.745 1.00 2.35 H new ATOM 0 HB3 TRP A 7 3.823 -8.036 -0.572 1.00 2.35 H new ATOM 0 HD1 TRP A 7 4.626 -8.191 -4.225 1.00 52.03 H new ATOM 0 HE1 TRP A 7 2.796 -9.478 -5.526 1.00 5.01 H new ATOM 0 HE3 TRP A 7 1.080 -8.372 -0.549 1.00 70.25 H new ATOM 0 HZ2 TRP A 7 0.199 -10.426 -5.008 1.00 43.04 H new ATOM 0 HZ3 TRP A 7 -1.063 -9.488 -1.030 1.00 3.22 H new ATOM 0 HH2 TRP A 7 -1.494 -10.503 -3.229 1.00 74.22 H new ATOM 94 N CYS A 8 1.137 -5.868 -0.484 1.00 75.21 N ATOM 95 CA CYS A 8 0.076 -5.824 0.516 1.00 71.35 C ATOM 96 C CYS A 8 -1.044 -6.799 0.163 1.00 45.23 C ATOM 97 O CYS A 8 -1.161 -7.869 0.758 1.00 54.01 O ATOM 98 CB CYS A 8 -0.486 -4.406 0.633 1.00 64.11 C ATOM 99 SG CYS A 8 0.035 -3.288 -0.708 1.00 10.24 S ATOM 0 H CYS A 8 0.814 -5.772 -1.447 1.00 75.21 H new ATOM 0 HA CYS A 8 0.503 -6.118 1.475 1.00 71.35 H new ATOM 0 HB2 CYS A 8 -1.575 -4.458 0.646 1.00 64.11 H new ATOM 0 HB3 CYS A 8 -0.175 -3.981 1.587 1.00 64.11 H new ATOM 104 N GLY A 9 -1.866 -6.420 -0.812 1.00 51.40 N ATOM 105 CA GLY A 9 -2.965 -7.271 -1.229 1.00 15.32 C ATOM 106 C GLY A 9 -4.209 -7.063 -0.388 1.00 15.41 C ATOM 107 O GLY A 9 -5.209 -6.526 -0.867 1.00 13.13 O ATOM 0 H GLY A 9 -1.790 -5.539 -1.320 1.00 51.40 H new ATOM 0 HA2 GLY A 9 -3.199 -7.071 -2.275 1.00 15.32 H new ATOM 0 HA3 GLY A 9 -2.657 -8.315 -1.165 1.00 15.32 H new ATOM 111 N PHE A 10 -4.151 -7.490 0.869 1.00 22.11 N ATOM 112 CA PHE A 10 -5.283 -7.350 1.778 1.00 21.13 C ATOM 113 C PHE A 10 -5.666 -5.883 1.947 1.00 71.31 C ATOM 114 O PHE A 10 -6.848 -5.543 2.008 1.00 11.04 O ATOM 115 CB PHE A 10 -4.948 -7.962 3.141 1.00 44.35 C ATOM 116 CG PHE A 10 -3.793 -7.294 3.830 1.00 22.44 C ATOM 117 CD1 PHE A 10 -2.492 -7.703 3.584 1.00 25.31 C ATOM 118 CD2 PHE A 10 -4.007 -6.258 4.725 1.00 60.54 C ATOM 119 CE1 PHE A 10 -1.427 -7.091 4.217 1.00 34.33 C ATOM 120 CE2 PHE A 10 -2.946 -5.643 5.361 1.00 41.54 C ATOM 121 CZ PHE A 10 -1.655 -6.059 5.106 1.00 25.14 C ATOM 0 H PHE A 10 -3.332 -7.936 1.282 1.00 22.11 H new ATOM 0 HA PHE A 10 -6.132 -7.881 1.347 1.00 21.13 H new ATOM 0 HB2 PHE A 10 -5.827 -7.903 3.783 1.00 44.35 H new ATOM 0 HB3 PHE A 10 -4.720 -9.020 3.009 1.00 44.35 H new ATOM 0 HD1 PHE A 10 -2.308 -8.509 2.889 1.00 25.31 H new ATOM 0 HD2 PHE A 10 -5.015 -5.927 4.928 1.00 60.54 H new ATOM 0 HE1 PHE A 10 -0.418 -7.419 4.017 1.00 34.33 H new ATOM 0 HE2 PHE A 10 -3.127 -4.837 6.057 1.00 41.54 H new ATOM 0 HZ PHE A 10 -0.824 -5.578 5.601 1.00 25.14 H new ATOM 131 N ASP A 11 -4.660 -5.019 2.022 1.00 71.14 N ATOM 132 CA ASP A 11 -4.891 -3.588 2.184 1.00 22.21 C ATOM 133 C ASP A 11 -4.459 -2.824 0.936 1.00 24.13 C ATOM 134 O ASP A 11 -3.404 -2.191 0.900 1.00 10.23 O ATOM 135 CB ASP A 11 -4.136 -3.063 3.405 1.00 34.10 C ATOM 136 CG ASP A 11 -4.969 -3.124 4.670 1.00 13.34 C ATOM 137 OD1 ASP A 11 -6.043 -3.761 4.644 1.00 33.45 O ATOM 138 OD2 ASP A 11 -4.546 -2.536 5.688 1.00 74.32 O ATOM 0 H ASP A 11 -3.676 -5.284 1.973 1.00 71.14 H new ATOM 0 HA ASP A 11 -5.959 -3.432 2.333 1.00 22.21 H new ATOM 0 HB2 ASP A 11 -3.226 -3.646 3.544 1.00 34.10 H new ATOM 0 HB3 ASP A 11 -3.830 -2.033 3.224 1.00 34.10 H new ATOM 143 N PRO A 12 -5.292 -2.885 -0.114 1.00 1.43 N ATOM 144 CA PRO A 12 -5.017 -2.204 -1.383 1.00 34.42 C ATOM 145 C PRO A 12 -5.121 -0.688 -1.262 1.00 70.32 C ATOM 146 O PRO A 12 -4.822 0.043 -2.208 1.00 32.25 O ATOM 147 CB PRO A 12 -6.105 -2.743 -2.316 1.00 65.01 C ATOM 148 CG PRO A 12 -7.217 -3.143 -1.410 1.00 61.22 C ATOM 149 CD PRO A 12 -6.567 -3.621 -0.142 1.00 11.44 C ATOM 0 HA PRO A 12 -4.003 -2.391 -1.735 1.00 34.42 H new ATOM 0 HB2 PRO A 12 -6.428 -1.983 -3.028 1.00 65.01 H new ATOM 0 HB3 PRO A 12 -5.743 -3.591 -2.897 1.00 65.01 H new ATOM 0 HG2 PRO A 12 -7.882 -2.302 -1.214 1.00 61.22 H new ATOM 0 HG3 PRO A 12 -7.822 -3.931 -1.859 1.00 61.22 H new ATOM 0 HD2 PRO A 12 -7.179 -3.398 0.732 1.00 11.44 H new ATOM 0 HD3 PRO A 12 -6.408 -4.699 -0.153 1.00 11.44 H new ATOM 157 N HIS A 13 -5.547 -0.219 -0.093 1.00 22.55 N ATOM 158 CA HIS A 13 -5.690 1.212 0.151 1.00 23.43 C ATOM 159 C HIS A 13 -5.327 1.555 1.593 1.00 41.23 C ATOM 160 O HIS A 13 -5.769 2.570 2.129 1.00 13.40 O ATOM 161 CB HIS A 13 -7.120 1.661 -0.149 1.00 4.32 C ATOM 162 CG HIS A 13 -8.162 0.871 0.581 1.00 50.31 C ATOM 163 ND1 HIS A 13 -8.284 0.873 1.954 1.00 4.04 N ATOM 164 CD2 HIS A 13 -9.136 0.051 0.120 1.00 5.23 C ATOM 165 CE1 HIS A 13 -9.285 0.088 2.307 1.00 61.42 C ATOM 166 NE2 HIS A 13 -9.820 -0.423 1.212 1.00 3.35 N ATOM 0 H HIS A 13 -5.799 -0.809 0.700 1.00 22.55 H new ATOM 0 HA HIS A 13 -5.005 1.740 -0.513 1.00 23.43 H new ATOM 0 HB2 HIS A 13 -7.224 2.714 0.114 1.00 4.32 H new ATOM 0 HB3 HIS A 13 -7.300 1.581 -1.221 1.00 4.32 H new ATOM 0 HD2 HIS A 13 -9.337 -0.186 -0.914 1.00 5.23 H new ATOM 0 HE1 HIS A 13 -9.611 -0.104 3.319 1.00 61.42 H new ATOM 0 HE2 HIS A 13 -10.612 -1.065 1.183 1.00 3.35 H new ATOM 175 N GLY A 14 -4.520 0.701 2.215 1.00 3.52 N ATOM 176 CA GLY A 14 -4.113 0.932 3.588 1.00 33.03 C ATOM 177 C GLY A 14 -2.727 1.539 3.688 1.00 14.01 C ATOM 178 O GLY A 14 -2.569 2.759 3.642 1.00 74.44 O ATOM 0 H GLY A 14 -4.141 -0.146 1.792 1.00 3.52 H new ATOM 0 HA2 GLY A 14 -4.832 1.594 4.070 1.00 33.03 H new ATOM 0 HA3 GLY A 14 -4.133 -0.012 4.133 1.00 33.03 H new ATOM 182 N CYS A 15 -1.718 0.685 3.829 1.00 53.11 N ATOM 183 CA CYS A 15 -0.338 1.142 3.938 1.00 14.43 C ATOM 184 C CYS A 15 -0.211 2.238 4.993 1.00 24.01 C ATOM 185 O CYS A 15 -1.147 2.503 5.745 1.00 54.54 O ATOM 186 CB CYS A 15 0.159 1.659 2.587 1.00 71.44 C ATOM 187 SG CYS A 15 1.402 0.590 1.793 1.00 54.31 S ATOM 0 H CYS A 15 -1.831 -0.328 3.870 1.00 53.11 H new ATOM 0 HA CYS A 15 0.276 0.295 4.243 1.00 14.43 H new ATOM 0 HB2 CYS A 15 -0.693 1.768 1.916 1.00 71.44 H new ATOM 0 HB3 CYS A 15 0.585 2.653 2.725 1.00 71.44 H new ATOM 192 N CYS A 16 0.956 2.873 5.040 1.00 4.33 N ATOM 193 CA CYS A 16 1.208 3.940 6.000 1.00 13.41 C ATOM 194 C CYS A 16 0.682 5.275 5.481 1.00 3.42 C ATOM 195 O CYS A 16 -0.174 5.902 6.103 1.00 34.01 O ATOM 196 CB CYS A 16 2.706 4.048 6.293 1.00 42.13 C ATOM 197 SG CYS A 16 3.105 4.292 8.054 1.00 52.25 S ATOM 0 H CYS A 16 1.742 2.666 4.424 1.00 4.33 H new ATOM 0 HA CYS A 16 0.681 3.696 6.922 1.00 13.41 H new ATOM 0 HB2 CYS A 16 3.200 3.142 5.942 1.00 42.13 H new ATOM 0 HB3 CYS A 16 3.118 4.878 5.720 1.00 42.13 H new ATOM 202 N GLY A 17 1.202 5.705 4.335 1.00 31.45 N ATOM 203 CA GLY A 17 0.774 6.962 3.751 1.00 65.35 C ATOM 204 C GLY A 17 -0.405 6.793 2.814 1.00 51.14 C ATOM 205 O GLY A 17 -1.174 5.841 2.938 1.00 41.14 O ATOM 0 H GLY A 17 1.912 5.205 3.801 1.00 31.45 H new ATOM 0 HA2 GLY A 17 0.505 7.656 4.547 1.00 65.35 H new ATOM 0 HA3 GLY A 17 1.606 7.408 3.206 1.00 65.35 H new ATOM 209 N ASN A 18 -0.550 7.722 1.874 1.00 43.51 N ATOM 210 CA ASN A 18 -1.646 7.673 0.913 1.00 13.43 C ATOM 211 C ASN A 18 -1.251 6.874 -0.324 1.00 2.24 C ATOM 212 O ASN A 18 -1.533 7.276 -1.453 1.00 23.03 O ATOM 213 CB ASN A 18 -2.061 9.090 0.508 1.00 24.25 C ATOM 214 CG ASN A 18 -1.007 9.781 -0.336 1.00 61.35 C ATOM 215 OD1 ASN A 18 -1.101 9.811 -1.564 1.00 14.22 O ATOM 216 ND2 ASN A 18 0.003 10.340 0.319 1.00 34.14 N ATOM 0 H ASN A 18 0.078 8.518 1.758 1.00 43.51 H new ATOM 0 HA ASN A 18 -2.491 7.176 1.389 1.00 13.43 H new ATOM 0 HB2 ASN A 18 -2.997 9.047 -0.048 1.00 24.25 H new ATOM 0 HB3 ASN A 18 -2.250 9.681 1.404 1.00 24.25 H new ATOM 0 HD21 ASN A 18 0.742 10.819 -0.196 1.00 34.14 H new ATOM 0 HD22 ASN A 18 0.040 10.291 1.337 1.00 34.14 H new ATOM 223 N CYS A 19 -0.595 5.739 -0.104 1.00 51.12 N ATOM 224 CA CYS A 19 -0.160 4.882 -1.200 1.00 55.21 C ATOM 225 C CYS A 19 -1.015 3.620 -1.276 1.00 20.00 C ATOM 226 O CYS A 19 -1.096 2.853 -0.318 1.00 51.51 O ATOM 227 CB CYS A 19 1.312 4.503 -1.025 1.00 54.30 C ATOM 228 SG CYS A 19 2.375 5.881 -0.487 1.00 44.31 S ATOM 0 H CYS A 19 -0.353 5.392 0.824 1.00 51.12 H new ATOM 0 HA CYS A 19 -0.278 5.437 -2.131 1.00 55.21 H new ATOM 0 HB2 CYS A 19 1.384 3.696 -0.296 1.00 54.30 H new ATOM 0 HB3 CYS A 19 1.691 4.113 -1.970 1.00 54.30 H new ATOM 233 N GLY A 20 -1.652 3.412 -2.425 1.00 11.51 N ATOM 234 CA GLY A 20 -2.493 2.243 -2.606 1.00 15.53 C ATOM 235 C GLY A 20 -1.827 1.176 -3.451 1.00 62.43 C ATOM 236 O GLY A 20 -0.939 1.471 -4.251 1.00 42.04 O ATOM 0 H GLY A 20 -1.600 4.032 -3.233 1.00 11.51 H new ATOM 0 HA2 GLY A 20 -2.745 1.826 -1.631 1.00 15.53 H new ATOM 0 HA3 GLY A 20 -3.430 2.542 -3.076 1.00 15.53 H new ATOM 240 N CYS A 21 -2.255 -0.069 -3.274 1.00 74.31 N ATOM 241 CA CYS A 21 -1.694 -1.186 -4.026 1.00 43.12 C ATOM 242 C CYS A 21 -2.439 -1.384 -5.343 1.00 13.14 C ATOM 243 O CYS A 21 -3.178 -2.355 -5.511 1.00 52.54 O ATOM 244 CB CYS A 21 -1.755 -2.468 -3.195 1.00 31.41 C ATOM 245 SG CYS A 21 -1.307 -2.243 -1.444 1.00 53.35 S ATOM 0 H CYS A 21 -2.989 -0.331 -2.616 1.00 74.31 H new ATOM 0 HA CYS A 21 -0.653 -0.955 -4.250 1.00 43.12 H new ATOM 0 HB2 CYS A 21 -2.764 -2.876 -3.251 1.00 31.41 H new ATOM 0 HB3 CYS A 21 -1.087 -3.207 -3.638 1.00 31.41 H new ATOM 250 N LEU A 22 -2.239 -0.459 -6.275 1.00 4.43 N ATOM 251 CA LEU A 22 -2.890 -0.531 -7.578 1.00 53.43 C ATOM 252 C LEU A 22 -2.758 -1.927 -8.176 1.00 54.02 C ATOM 253 O LEU A 22 -3.651 -2.398 -8.882 1.00 31.22 O ATOM 254 CB LEU A 22 -2.286 0.503 -8.530 1.00 55.54 C ATOM 255 CG LEU A 22 -0.839 0.257 -8.957 1.00 62.43 C ATOM 256 CD1 LEU A 22 -0.780 -0.187 -10.411 1.00 51.10 C ATOM 257 CD2 LEU A 22 0.000 1.509 -8.745 1.00 43.04 C ATOM 0 H LEU A 22 -1.631 0.350 -6.152 1.00 4.43 H new ATOM 0 HA LEU A 22 -3.949 -0.314 -7.440 1.00 53.43 H new ATOM 0 HB2 LEU A 22 -2.905 0.548 -9.426 1.00 55.54 H new ATOM 0 HB3 LEU A 22 -2.342 1.482 -8.054 1.00 55.54 H new ATOM 0 HG LEU A 22 -0.428 -0.540 -8.338 1.00 62.43 H new ATOM 0 HD11 LEU A 22 0.258 -0.357 -10.698 1.00 51.10 H new ATOM 0 HD12 LEU A 22 -1.346 -1.110 -10.533 1.00 51.10 H new ATOM 0 HD13 LEU A 22 -1.209 0.588 -11.046 1.00 51.10 H new ATOM 0 HD21 LEU A 22 1.027 1.315 -9.054 1.00 43.04 H new ATOM 0 HD22 LEU A 22 -0.410 2.326 -9.338 1.00 43.04 H new ATOM 0 HD23 LEU A 22 -0.016 1.783 -7.690 1.00 43.04 H new ATOM 269 N VAL A 23 -1.642 -2.586 -7.886 1.00 22.33 N ATOM 270 CA VAL A 23 -1.395 -3.931 -8.392 1.00 22.54 C ATOM 271 C VAL A 23 -0.583 -4.753 -7.397 1.00 71.23 C ATOM 272 O VAL A 23 0.189 -5.630 -7.782 1.00 51.04 O ATOM 273 CB VAL A 23 -0.649 -3.895 -9.740 1.00 31.41 C ATOM 274 CG1 VAL A 23 0.796 -3.465 -9.540 1.00 22.15 C ATOM 275 CG2 VAL A 23 -0.720 -5.253 -10.423 1.00 40.23 C ATOM 0 H VAL A 23 -0.894 -2.211 -7.303 1.00 22.33 H new ATOM 0 HA VAL A 23 -2.369 -4.399 -8.536 1.00 22.54 H new ATOM 0 HB VAL A 23 -1.134 -3.162 -10.385 1.00 31.41 H new ATOM 0 HG11 VAL A 23 1.306 -3.446 -10.503 1.00 22.15 H new ATOM 0 HG12 VAL A 23 0.821 -2.470 -9.096 1.00 22.15 H new ATOM 0 HG13 VAL A 23 1.297 -4.171 -8.878 1.00 22.15 H new ATOM 0 HG21 VAL A 23 -0.188 -5.210 -11.374 1.00 40.23 H new ATOM 0 HG22 VAL A 23 -0.260 -6.006 -9.783 1.00 40.23 H new ATOM 0 HG23 VAL A 23 -1.763 -5.516 -10.602 1.00 40.23 H new ATOM 285 N GLY A 24 -0.764 -4.462 -6.112 1.00 23.04 N ATOM 286 CA GLY A 24 -0.041 -5.183 -5.080 1.00 73.01 C ATOM 287 C GLY A 24 1.009 -4.326 -4.400 1.00 53.13 C ATOM 288 O GLY A 24 1.303 -4.512 -3.219 1.00 33.20 O ATOM 0 H GLY A 24 -1.398 -3.741 -5.768 1.00 23.04 H new ATOM 0 HA2 GLY A 24 -0.747 -5.548 -4.334 1.00 73.01 H new ATOM 0 HA3 GLY A 24 0.438 -6.058 -5.520 1.00 73.01 H new ATOM 292 N PHE A 25 1.576 -3.384 -5.147 1.00 73.31 N ATOM 293 CA PHE A 25 2.601 -2.497 -4.609 1.00 72.34 C ATOM 294 C PHE A 25 2.011 -1.135 -4.259 1.00 72.04 C ATOM 295 O PHE A 25 1.409 -0.470 -5.102 1.00 71.33 O ATOM 296 CB PHE A 25 3.739 -2.328 -5.619 1.00 34.14 C ATOM 297 CG PHE A 25 4.200 -3.624 -6.224 1.00 41.12 C ATOM 298 CD1 PHE A 25 4.942 -4.526 -5.479 1.00 41.24 C ATOM 299 CD2 PHE A 25 3.891 -3.938 -7.538 1.00 1.23 C ATOM 300 CE1 PHE A 25 5.368 -5.719 -6.034 1.00 51.11 C ATOM 301 CE2 PHE A 25 4.314 -5.129 -8.097 1.00 43.13 C ATOM 302 CZ PHE A 25 5.054 -6.020 -7.345 1.00 14.33 C ATOM 0 H PHE A 25 1.343 -3.215 -6.126 1.00 73.31 H new ATOM 0 HA PHE A 25 2.996 -2.947 -3.698 1.00 72.34 H new ATOM 0 HB2 PHE A 25 3.411 -1.660 -6.416 1.00 34.14 H new ATOM 0 HB3 PHE A 25 4.583 -1.846 -5.126 1.00 34.14 H new ATOM 0 HD1 PHE A 25 5.190 -4.295 -4.454 1.00 41.24 H new ATOM 0 HD2 PHE A 25 3.314 -3.245 -8.131 1.00 1.23 H new ATOM 0 HE1 PHE A 25 5.946 -6.414 -5.443 1.00 51.11 H new ATOM 0 HE2 PHE A 25 4.066 -5.363 -9.122 1.00 43.13 H new ATOM 0 HZ PHE A 25 5.387 -6.950 -7.781 1.00 14.33 H new ATOM 312 N CYS A 26 2.188 -0.725 -3.007 1.00 53.42 N ATOM 313 CA CYS A 26 1.673 0.558 -2.542 1.00 33.43 C ATOM 314 C CYS A 26 2.298 1.710 -3.323 1.00 12.05 C ATOM 315 O CYS A 26 3.517 1.774 -3.488 1.00 73.40 O ATOM 316 CB CYS A 26 1.949 0.730 -1.047 1.00 21.24 C ATOM 317 SG CYS A 26 0.692 -0.025 0.033 1.00 31.24 S ATOM 0 H CYS A 26 2.684 -1.263 -2.296 1.00 53.42 H new ATOM 0 HA CYS A 26 0.596 0.572 -2.709 1.00 33.43 H new ATOM 0 HB2 CYS A 26 2.921 0.294 -0.815 1.00 21.24 H new ATOM 0 HB3 CYS A 26 2.015 1.794 -0.821 1.00 21.24 H new ATOM 322 N TYR A 27 1.455 2.620 -3.800 1.00 0.04 N ATOM 323 CA TYR A 27 1.925 3.768 -4.565 1.00 42.53 C ATOM 324 C TYR A 27 1.113 5.016 -4.227 1.00 31.15 C ATOM 325 O TYR A 27 -0.092 5.069 -4.464 1.00 44.02 O ATOM 326 CB TYR A 27 1.836 3.481 -6.065 1.00 73.01 C ATOM 327 CG TYR A 27 1.016 4.495 -6.829 1.00 15.11 C ATOM 328 CD1 TYR A 27 1.545 5.736 -7.163 1.00 4.34 C ATOM 329 CD2 TYR A 27 -0.288 4.214 -7.217 1.00 13.22 C ATOM 330 CE1 TYR A 27 0.801 6.667 -7.860 1.00 73.15 C ATOM 331 CE2 TYR A 27 -1.040 5.138 -7.916 1.00 52.21 C ATOM 332 CZ TYR A 27 -0.491 6.363 -8.235 1.00 72.14 C ATOM 333 OH TYR A 27 -1.238 7.287 -8.930 1.00 64.50 O ATOM 0 H TYR A 27 0.444 2.584 -3.670 1.00 0.04 H new ATOM 0 HA TYR A 27 2.966 3.948 -4.298 1.00 42.53 H new ATOM 0 HB2 TYR A 27 2.843 3.453 -6.481 1.00 73.01 H new ATOM 0 HB3 TYR A 27 1.403 2.492 -6.212 1.00 73.01 H new ATOM 0 HD1 TYR A 27 2.557 5.977 -6.872 1.00 4.34 H new ATOM 0 HD2 TYR A 27 -0.721 3.257 -6.968 1.00 13.22 H new ATOM 0 HE1 TYR A 27 1.228 7.627 -8.110 1.00 73.15 H new ATOM 0 HE2 TYR A 27 -2.052 4.903 -8.211 1.00 52.21 H new ATOM 0 HH TYR A 27 -2.125 6.916 -9.118 1.00 64.50 H new ATOM 343 N GLY A 28 1.787 6.019 -3.671 1.00 51.12 N ATOM 344 CA GLY A 28 1.114 7.253 -3.309 1.00 21.32 C ATOM 345 C GLY A 28 2.054 8.443 -3.294 1.00 20.24 C ATOM 346 O GLY A 28 2.837 8.637 -4.225 1.00 52.40 O ATOM 0 H GLY A 28 2.786 5.999 -3.465 1.00 51.12 H new ATOM 0 HA2 GLY A 28 0.304 7.442 -4.014 1.00 21.32 H new ATOM 0 HA3 GLY A 28 0.660 7.140 -2.325 1.00 21.32 H new ATOM 350 N THR A 29 1.977 9.242 -2.234 1.00 4.21 N ATOM 351 CA THR A 29 2.825 10.420 -2.102 1.00 65.21 C ATOM 352 C THR A 29 3.089 10.746 -0.638 1.00 30.03 C ATOM 353 O THR A 29 3.264 11.907 -0.272 1.00 4.45 O ATOM 354 CB THR A 29 2.190 11.647 -2.784 1.00 3.01 C ATOM 355 OG1 THR A 29 1.591 11.264 -4.026 1.00 20.41 O ATOM 356 CG2 THR A 29 3.233 12.728 -3.030 1.00 63.34 C ATOM 0 H THR A 29 1.336 9.094 -1.455 1.00 4.21 H new ATOM 0 HA THR A 29 3.769 10.187 -2.595 1.00 65.21 H new ATOM 0 HB THR A 29 1.423 12.047 -2.121 1.00 3.01 H new ATOM 0 HG1 THR A 29 1.189 12.050 -4.451 1.00 20.41 H new ATOM 0 HG21 THR A 29 2.762 13.585 -3.512 1.00 63.34 H new ATOM 0 HG22 THR A 29 3.666 13.039 -2.079 1.00 63.34 H new ATOM 0 HG23 THR A 29 4.019 12.335 -3.675 1.00 63.34 H new ATOM 364 N GLY A 30 3.118 9.713 0.198 1.00 13.44 N ATOM 365 CA GLY A 30 3.362 9.911 1.615 1.00 21.11 C ATOM 366 C GLY A 30 4.049 8.721 2.257 1.00 2.32 C ATOM 367 O GLY A 30 4.078 8.599 3.482 1.00 20.53 O ATOM 0 H GLY A 30 2.977 8.742 -0.081 1.00 13.44 H new ATOM 0 HA2 GLY A 30 3.977 10.800 1.754 1.00 21.11 H new ATOM 0 HA3 GLY A 30 2.415 10.096 2.121 1.00 21.11 H new ATOM 371 N CYS A 31 4.601 7.841 1.429 1.00 61.10 N ATOM 372 CA CYS A 31 5.289 6.654 1.922 1.00 13.12 C ATOM 373 C CYS A 31 6.765 6.681 1.537 1.00 53.40 C ATOM 374 O CYS A 31 7.315 7.737 1.223 1.00 74.43 O ATOM 375 CB CYS A 31 4.629 5.390 1.367 1.00 72.12 C ATOM 376 SG CYS A 31 2.808 5.445 1.356 1.00 61.41 S ATOM 377 OXT CYS A 31 7.413 5.637 1.540 1.00 0.00 O ATOM 0 H CYS A 31 4.585 7.928 0.413 1.00 61.10 H new ATOM 0 HA CYS A 31 5.216 6.647 3.010 1.00 13.12 H new ATOM 0 HB2 CYS A 31 4.983 5.225 0.349 1.00 72.12 H new ATOM 0 HB3 CYS A 31 4.952 4.534 1.959 1.00 72.12 H new