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+ -152:sc= 0.11 (180deg=0.00536) 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= -1.19 K(o=-1.2,f=-0.23) USER MOD Single : A 18 ASN : amide:sc= -0.551 K(o=-0.55,f=0.0012) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot 180:sc= -0.138 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 2.586 -0.586 9.037 1.00 3.14 N ATOM 2 CA CYS A 1 2.234 0.115 7.808 1.00 52.23 C ATOM 3 C CYS A 1 3.350 -0.004 6.775 1.00 40.22 C ATOM 4 O CYS A 1 4.532 0.085 7.107 1.00 30.14 O ATOM 5 CB CYS A 1 1.950 1.590 8.101 1.00 30.42 C ATOM 6 SG CYS A 1 3.375 2.501 8.779 1.00 33.53 S ATOM 0 H1 CYS A 1 1.719 -0.906 9.514 1.00 3.14 H new ATOM 0 H2 CYS A 1 3.180 -1.409 8.809 1.00 3.14 H new ATOM 0 H3 CYS A 1 3.110 0.056 9.665 1.00 3.14 H new ATOM 0 HA CYS A 1 1.335 -0.347 7.400 1.00 52.23 H new ATOM 0 HB2 CYS A 1 1.626 2.076 7.181 1.00 30.42 H new ATOM 0 HB3 CYS A 1 1.121 1.656 8.806 1.00 30.42 H new ATOM 13 N LYS A 2 2.966 -0.205 5.518 1.00 32.10 N ATOM 14 CA LYS A 2 3.932 -0.336 4.434 1.00 0.32 C ATOM 15 C LYS A 2 4.639 0.991 4.174 1.00 64.41 C ATOM 16 O LYS A 2 3.995 2.016 3.952 1.00 71.30 O ATOM 17 CB LYS A 2 3.235 -0.814 3.158 1.00 5.44 C ATOM 18 CG LYS A 2 2.256 -1.951 3.389 1.00 72.05 C ATOM 19 CD LYS A 2 2.912 -3.113 4.115 1.00 33.11 C ATOM 20 CE LYS A 2 2.429 -3.215 5.554 1.00 73.13 C ATOM 21 NZ LYS A 2 1.624 -4.447 5.782 1.00 35.22 N ATOM 0 H LYS A 2 1.992 -0.281 5.225 1.00 32.10 H new ATOM 0 HA LYS A 2 4.678 -1.073 4.731 1.00 0.32 H new ATOM 0 HB2 LYS A 2 2.705 0.025 2.708 1.00 5.44 H new ATOM 0 HB3 LYS A 2 3.990 -1.136 2.441 1.00 5.44 H new ATOM 0 HG2 LYS A 2 1.408 -1.590 3.971 1.00 72.05 H new ATOM 0 HG3 LYS A 2 1.863 -2.294 2.432 1.00 72.05 H new ATOM 0 HD2 LYS A 2 2.692 -4.042 3.590 1.00 33.11 H new ATOM 0 HD3 LYS A 2 3.995 -2.987 4.101 1.00 33.11 H new ATOM 0 HE2 LYS A 2 3.287 -3.212 6.226 1.00 73.13 H new ATOM 0 HE3 LYS A 2 1.829 -2.339 5.799 1.00 73.13 H new ATOM 0 HZ1 LYS A 2 1.313 -4.480 6.774 1.00 35.22 H new ATOM 0 HZ2 LYS A 2 0.792 -4.438 5.159 1.00 35.22 H new ATOM 0 HZ3 LYS A 2 2.204 -5.284 5.573 1.00 35.22 H new ATOM 35 N SER A 3 5.968 0.963 4.202 1.00 25.30 N ATOM 36 CA SER A 3 6.763 2.163 3.970 1.00 40.33 C ATOM 37 C SER A 3 6.728 2.564 2.498 1.00 74.40 C ATOM 38 O SER A 3 7.141 3.663 2.133 1.00 50.14 O ATOM 39 CB SER A 3 8.210 1.936 4.414 1.00 75.12 C ATOM 40 OG SER A 3 8.559 2.804 5.478 1.00 11.31 O ATOM 0 H SER A 3 6.516 0.122 4.383 1.00 25.30 H new ATOM 0 HA SER A 3 6.332 2.973 4.559 1.00 40.33 H new ATOM 0 HB2 SER A 3 8.339 0.900 4.728 1.00 75.12 H new ATOM 0 HB3 SER A 3 8.882 2.100 3.572 1.00 75.12 H new ATOM 0 HG SER A 3 9.487 2.638 5.744 1.00 11.31 H new ATOM 46 N GLY A 4 6.230 1.661 1.657 1.00 12.45 N ATOM 47 CA GLY A 4 6.149 1.938 0.235 1.00 3.05 C ATOM 48 C GLY A 4 6.698 0.804 -0.608 1.00 72.11 C ATOM 49 O GLY A 4 7.570 0.057 -0.165 1.00 52.34 O ATOM 0 H GLY A 4 5.882 0.744 1.936 1.00 12.45 H new ATOM 0 HA2 GLY A 4 5.110 2.120 -0.038 1.00 3.05 H new ATOM 0 HA3 GLY A 4 6.701 2.851 0.014 1.00 3.05 H new ATOM 53 N GLY A 5 6.185 0.673 -1.827 1.00 75.20 N ATOM 54 CA GLY A 5 6.640 -0.382 -2.714 1.00 53.14 C ATOM 55 C GLY A 5 6.600 -1.748 -2.058 1.00 64.40 C ATOM 56 O GLY A 5 7.355 -2.646 -2.432 1.00 41.22 O ATOM 0 H GLY A 5 5.462 1.278 -2.217 1.00 75.20 H new ATOM 0 HA2 GLY A 5 6.018 -0.394 -3.609 1.00 53.14 H new ATOM 0 HA3 GLY A 5 7.659 -0.167 -3.037 1.00 53.14 H new ATOM 60 N ALA A 6 5.719 -1.907 -1.076 1.00 41.33 N ATOM 61 CA ALA A 6 5.584 -3.173 -0.367 1.00 4.20 C ATOM 62 C ALA A 6 4.346 -3.932 -0.830 1.00 54.34 C ATOM 63 O ALA A 6 3.361 -3.329 -1.258 1.00 71.22 O ATOM 64 CB ALA A 6 5.529 -2.933 1.134 1.00 23.44 C ATOM 0 H ALA A 6 5.088 -1.174 -0.753 1.00 41.33 H new ATOM 0 HA ALA A 6 6.458 -3.784 -0.594 1.00 4.20 H new ATOM 0 HB1 ALA A 6 5.428 -3.887 1.652 1.00 23.44 H new ATOM 0 HB2 ALA A 6 6.446 -2.440 1.457 1.00 23.44 H new ATOM 0 HB3 ALA A 6 4.674 -2.300 1.370 1.00 23.44 H new ATOM 70 N TRP A 7 4.401 -5.255 -0.741 1.00 73.22 N ATOM 71 CA TRP A 7 3.283 -6.097 -1.152 1.00 53.52 C ATOM 72 C TRP A 7 2.187 -6.101 -0.091 1.00 74.22 C ATOM 73 O TRP A 7 2.465 -6.208 1.103 1.00 12.14 O ATOM 74 CB TRP A 7 3.761 -7.526 -1.414 1.00 5.24 C ATOM 75 CG TRP A 7 3.156 -8.139 -2.640 1.00 13.32 C ATOM 76 CD1 TRP A 7 3.727 -8.231 -3.878 1.00 15.02 C ATOM 77 CD2 TRP A 7 1.863 -8.744 -2.746 1.00 33.42 C ATOM 78 NE1 TRP A 7 2.865 -8.857 -4.746 1.00 23.03 N ATOM 79 CE2 TRP A 7 1.716 -9.183 -4.077 1.00 13.54 C ATOM 80 CE3 TRP A 7 0.816 -8.962 -1.846 1.00 25.33 C ATOM 81 CZ2 TRP A 7 0.564 -9.823 -4.526 1.00 25.35 C ATOM 82 CZ3 TRP A 7 -0.326 -9.596 -2.294 1.00 34.01 C ATOM 83 CH2 TRP A 7 -0.445 -10.022 -3.624 1.00 21.11 C ATOM 0 H TRP A 7 5.208 -5.769 -0.388 1.00 73.22 H new ATOM 0 HA TRP A 7 2.871 -5.686 -2.073 1.00 53.52 H new ATOM 0 HB2 TRP A 7 4.846 -7.526 -1.514 1.00 5.24 H new ATOM 0 HB3 TRP A 7 3.521 -8.146 -0.550 1.00 5.24 H new ATOM 0 HD1 TRP A 7 4.710 -7.866 -4.136 1.00 15.02 H new ATOM 0 HE1 TRP A 7 3.051 -9.048 -5.730 1.00 23.03 H new ATOM 0 HE3 TRP A 7 0.899 -8.640 -0.818 1.00 25.33 H new ATOM 0 HZ2 TRP A 7 0.470 -10.151 -5.551 1.00 25.35 H new ATOM 0 HZ3 TRP A 7 -1.142 -9.767 -1.607 1.00 34.01 H new ATOM 0 HH2 TRP A 7 -1.351 -10.517 -3.943 1.00 21.11 H new ATOM 94 N CYS A 8 0.939 -5.984 -0.535 1.00 22.10 N ATOM 95 CA CYS A 8 -0.199 -5.974 0.375 1.00 34.44 C ATOM 96 C CYS A 8 -1.279 -6.945 -0.094 1.00 53.43 C ATOM 97 O CYS A 8 -1.506 -7.984 0.525 1.00 50.32 O ATOM 98 CB CYS A 8 -0.779 -4.563 0.485 1.00 11.52 C ATOM 99 SG CYS A 8 -0.396 -3.489 -0.936 1.00 2.30 S ATOM 0 H CYS A 8 0.691 -5.895 -1.520 1.00 22.10 H new ATOM 0 HA CYS A 8 0.150 -6.293 1.357 1.00 34.44 H new ATOM 0 HB2 CYS A 8 -1.861 -4.634 0.592 1.00 11.52 H new ATOM 0 HB3 CYS A 8 -0.399 -4.095 1.393 1.00 11.52 H new ATOM 104 N GLY A 9 -1.943 -6.596 -1.192 1.00 34.44 N ATOM 105 CA GLY A 9 -2.990 -7.447 -1.725 1.00 61.44 C ATOM 106 C GLY A 9 -4.267 -7.374 -0.912 1.00 21.44 C ATOM 107 O GLY A 9 -5.175 -6.608 -1.234 1.00 61.12 O ATOM 0 H GLY A 9 -1.775 -5.740 -1.721 1.00 34.44 H new ATOM 0 HA2 GLY A 9 -3.201 -7.157 -2.754 1.00 61.44 H new ATOM 0 HA3 GLY A 9 -2.638 -8.478 -1.751 1.00 61.44 H new ATOM 111 N PHE A 10 -4.339 -8.175 0.146 1.00 21.24 N ATOM 112 CA PHE A 10 -5.516 -8.200 1.008 1.00 23.52 C ATOM 113 C PHE A 10 -5.884 -6.793 1.465 1.00 12.13 C ATOM 114 O PHE A 10 -7.062 -6.461 1.601 1.00 32.15 O ATOM 115 CB PHE A 10 -5.264 -9.095 2.224 1.00 62.13 C ATOM 116 CG PHE A 10 -4.077 -8.674 3.043 1.00 61.43 C ATOM 117 CD1 PHE A 10 -4.218 -7.754 4.069 1.00 55.44 C ATOM 118 CD2 PHE A 10 -2.821 -9.198 2.786 1.00 23.53 C ATOM 119 CE1 PHE A 10 -3.128 -7.364 4.824 1.00 74.31 C ATOM 120 CE2 PHE A 10 -1.727 -8.812 3.538 1.00 64.23 C ATOM 121 CZ PHE A 10 -1.881 -7.895 4.559 1.00 61.13 C ATOM 0 H PHE A 10 -3.597 -8.815 0.427 1.00 21.24 H new ATOM 0 HA PHE A 10 -6.349 -8.606 0.434 1.00 23.52 H new ATOM 0 HB2 PHE A 10 -6.151 -9.092 2.857 1.00 62.13 H new ATOM 0 HB3 PHE A 10 -5.117 -10.121 1.886 1.00 62.13 H new ATOM 0 HD1 PHE A 10 -5.191 -7.337 4.281 1.00 55.44 H new ATOM 0 HD2 PHE A 10 -2.695 -9.916 1.989 1.00 23.53 H new ATOM 0 HE1 PHE A 10 -3.251 -6.645 5.620 1.00 74.31 H new ATOM 0 HE2 PHE A 10 -0.753 -9.227 3.327 1.00 64.23 H new ATOM 0 HZ PHE A 10 -1.028 -7.594 5.149 1.00 61.13 H new ATOM 131 N ASP A 11 -4.869 -5.969 1.702 1.00 51.21 N ATOM 132 CA ASP A 11 -5.085 -4.596 2.144 1.00 60.13 C ATOM 133 C ASP A 11 -4.702 -3.606 1.050 1.00 64.51 C ATOM 134 O ASP A 11 -3.605 -3.046 1.041 1.00 15.31 O ATOM 135 CB ASP A 11 -4.278 -4.313 3.412 1.00 22.03 C ATOM 136 CG ASP A 11 -5.139 -4.315 4.660 1.00 25.41 C ATOM 137 OD1 ASP A 11 -6.301 -3.866 4.579 1.00 63.14 O ATOM 138 OD2 ASP A 11 -4.650 -4.766 5.717 1.00 40.53 O ATOM 0 H ASP A 11 -3.888 -6.228 1.595 1.00 51.21 H new ATOM 0 HA ASP A 11 -6.146 -4.474 2.363 1.00 60.13 H new ATOM 0 HB2 ASP A 11 -3.493 -5.063 3.514 1.00 22.03 H new ATOM 0 HB3 ASP A 11 -3.784 -3.346 3.316 1.00 22.03 H new ATOM 143 N PRO A 12 -5.624 -3.384 0.101 1.00 74.41 N ATOM 144 CA PRO A 12 -5.405 -2.461 -1.016 1.00 62.40 C ATOM 145 C PRO A 12 -5.375 -1.005 -0.568 1.00 1.45 C ATOM 146 O PRO A 12 -5.044 -0.111 -1.348 1.00 71.12 O ATOM 147 CB PRO A 12 -6.608 -2.715 -1.928 1.00 34.33 C ATOM 148 CG PRO A 12 -7.668 -3.236 -1.019 1.00 41.43 C ATOM 149 CD PRO A 12 -6.953 -4.017 0.047 1.00 21.02 C ATOM 0 HA PRO A 12 -4.443 -2.629 -1.500 1.00 62.40 H new ATOM 0 HB2 PRO A 12 -6.928 -1.800 -2.426 1.00 34.33 H new ATOM 0 HB3 PRO A 12 -6.367 -3.435 -2.710 1.00 34.33 H new ATOM 0 HG2 PRO A 12 -8.245 -2.420 -0.584 1.00 41.43 H new ATOM 0 HG3 PRO A 12 -8.370 -3.869 -1.561 1.00 41.43 H new ATOM 0 HD2 PRO A 12 -7.468 -3.953 1.006 1.00 21.02 H new ATOM 0 HD3 PRO A 12 -6.884 -5.075 -0.208 1.00 21.02 H new ATOM 157 N HIS A 13 -5.720 -0.771 0.695 1.00 71.22 N ATOM 158 CA HIS A 13 -5.730 0.578 1.247 1.00 54.12 C ATOM 159 C HIS A 13 -4.931 0.640 2.545 1.00 11.50 C ATOM 160 O HIS A 13 -5.094 1.562 3.344 1.00 40.24 O ATOM 161 CB HIS A 13 -7.167 1.038 1.499 1.00 63.35 C ATOM 162 CG HIS A 13 -8.111 0.684 0.390 1.00 41.23 C ATOM 163 ND1 HIS A 13 -9.403 0.255 0.609 1.00 11.44 N ATOM 164 CD2 HIS A 13 -7.945 0.701 -0.954 1.00 10.32 C ATOM 165 CE1 HIS A 13 -9.990 0.020 -0.550 1.00 52.01 C ATOM 166 NE2 HIS A 13 -9.127 0.284 -1.515 1.00 13.34 N ATOM 0 H HIS A 13 -5.996 -1.499 1.354 1.00 71.22 H new ATOM 0 HA HIS A 13 -5.264 1.244 0.521 1.00 54.12 H new ATOM 0 HB2 HIS A 13 -7.525 0.592 2.427 1.00 63.35 H new ATOM 0 HB3 HIS A 13 -7.175 2.119 1.641 1.00 63.35 H new ATOM 0 HD2 HIS A 13 -7.050 0.989 -1.485 1.00 10.32 H new ATOM 0 HE1 HIS A 13 -11.003 -0.329 -0.686 1.00 52.01 H new ATOM 0 HE2 HIS A 13 -9.309 0.193 -2.514 1.00 13.34 H new ATOM 175 N GLY A 14 -4.065 -0.347 2.749 1.00 65.51 N ATOM 176 CA GLY A 14 -3.253 -0.387 3.951 1.00 2.20 C ATOM 177 C GLY A 14 -1.840 0.109 3.714 1.00 24.30 C ATOM 178 O GLY A 14 -0.944 -0.676 3.402 1.00 3.45 O ATOM 0 H GLY A 14 -3.911 -1.121 2.103 1.00 65.51 H new ATOM 0 HA2 GLY A 14 -3.723 0.221 4.724 1.00 2.20 H new ATOM 0 HA3 GLY A 14 -3.217 -1.409 4.328 1.00 2.20 H new ATOM 182 N CYS A 15 -1.641 1.415 3.858 1.00 62.10 N ATOM 183 CA CYS A 15 -0.328 2.016 3.654 1.00 34.32 C ATOM 184 C CYS A 15 -0.104 3.174 4.622 1.00 32.22 C ATOM 185 O CYS A 15 -1.031 3.919 4.941 1.00 11.35 O ATOM 186 CB CYS A 15 -0.186 2.506 2.213 1.00 70.03 C ATOM 187 SG CYS A 15 -0.425 1.208 0.958 1.00 23.30 S ATOM 0 H CYS A 15 -2.373 2.078 4.115 1.00 62.10 H new ATOM 0 HA CYS A 15 0.427 1.254 3.846 1.00 34.32 H new ATOM 0 HB2 CYS A 15 -0.910 3.302 2.039 1.00 70.03 H new ATOM 0 HB3 CYS A 15 0.805 2.942 2.085 1.00 70.03 H new ATOM 192 N CYS A 16 1.133 3.319 5.086 1.00 43.33 N ATOM 193 CA CYS A 16 1.480 4.386 6.017 1.00 0.41 C ATOM 194 C CYS A 16 1.082 5.749 5.457 1.00 24.32 C ATOM 195 O CYS A 16 0.330 6.494 6.083 1.00 63.12 O ATOM 196 CB CYS A 16 2.980 4.363 6.316 1.00 62.41 C ATOM 197 SG CYS A 16 3.386 4.359 8.092 1.00 30.33 S ATOM 0 H CYS A 16 1.912 2.711 4.832 1.00 43.33 H new ATOM 0 HA CYS A 16 0.929 4.219 6.943 1.00 0.41 H new ATOM 0 HB2 CYS A 16 3.418 3.479 5.852 1.00 62.41 H new ATOM 0 HB3 CYS A 16 3.446 5.231 5.850 1.00 62.41 H new ATOM 202 N GLY A 17 1.594 6.067 4.272 1.00 62.11 N ATOM 203 CA GLY A 17 1.281 7.338 3.646 1.00 24.03 C ATOM 204 C GLY A 17 0.043 7.268 2.775 1.00 31.34 C ATOM 205 O GLY A 17 -0.792 6.379 2.944 1.00 44.51 O ATOM 0 H GLY A 17 2.220 5.467 3.735 1.00 62.11 H new ATOM 0 HA2 GLY A 17 1.135 8.093 4.418 1.00 24.03 H new ATOM 0 HA3 GLY A 17 2.129 7.660 3.041 1.00 24.03 H new ATOM 209 N ASN A 18 -0.076 8.206 1.841 1.00 73.14 N ATOM 210 CA ASN A 18 -1.223 8.247 0.942 1.00 21.31 C ATOM 211 C ASN A 18 -0.968 7.403 -0.304 1.00 52.43 C ATOM 212 O ASN A 18 -1.150 7.868 -1.430 1.00 51.04 O ATOM 213 CB ASN A 18 -1.531 9.691 0.539 1.00 21.44 C ATOM 214 CG ASN A 18 -1.527 10.635 1.726 1.00 2.34 C ATOM 215 OD1 ASN A 18 -2.578 10.961 2.276 1.00 12.53 O ATOM 216 ND2 ASN A 18 -0.340 11.079 2.125 1.00 62.35 N ATOM 0 H ASN A 18 0.607 8.947 1.687 1.00 73.14 H new ATOM 0 HA ASN A 18 -2.082 7.833 1.470 1.00 21.31 H new ATOM 0 HB2 ASN A 18 -0.795 10.027 -0.191 1.00 21.44 H new ATOM 0 HB3 ASN A 18 -2.505 9.729 0.051 1.00 21.44 H new ATOM 0 HD21 ASN A 18 -0.274 11.717 2.918 1.00 62.35 H new ATOM 0 HD22 ASN A 18 0.506 10.782 1.638 1.00 62.35 H new ATOM 223 N CYS A 19 -0.547 6.161 -0.094 1.00 62.13 N ATOM 224 CA CYS A 19 -0.267 5.251 -1.199 1.00 12.04 C ATOM 225 C CYS A 19 -1.258 4.091 -1.211 1.00 23.23 C ATOM 226 O CYS A 19 -1.810 3.720 -0.177 1.00 52.12 O ATOM 227 CB CYS A 19 1.162 4.715 -1.096 1.00 13.54 C ATOM 228 SG CYS A 19 2.413 5.994 -0.753 1.00 23.10 S ATOM 0 H CYS A 19 -0.392 5.761 0.831 1.00 62.13 H new ATOM 0 HA CYS A 19 -0.373 5.806 -2.131 1.00 12.04 H new ATOM 0 HB2 CYS A 19 1.201 3.963 -0.308 1.00 13.54 H new ATOM 0 HB3 CYS A 19 1.418 4.212 -2.029 1.00 13.54 H new ATOM 233 N GLY A 20 -1.476 3.520 -2.392 1.00 71.51 N ATOM 234 CA GLY A 20 -2.400 2.406 -2.518 1.00 44.34 C ATOM 235 C GLY A 20 -1.816 1.256 -3.315 1.00 44.25 C ATOM 236 O GLY A 20 -0.834 1.427 -4.037 1.00 71.21 O ATOM 0 H GLY A 20 -1.030 3.808 -3.263 1.00 71.51 H new ATOM 0 HA2 GLY A 20 -2.676 2.052 -1.524 1.00 44.34 H new ATOM 0 HA3 GLY A 20 -3.315 2.750 -2.999 1.00 44.34 H new ATOM 240 N CYS A 21 -2.421 0.081 -3.183 1.00 12.42 N ATOM 241 CA CYS A 21 -1.955 -1.103 -3.893 1.00 21.33 C ATOM 242 C CYS A 21 -2.619 -1.213 -5.262 1.00 71.00 C ATOM 243 O CYS A 21 -3.326 -2.181 -5.546 1.00 51.03 O ATOM 244 CB CYS A 21 -2.242 -2.362 -3.073 1.00 20.12 C ATOM 245 SG CYS A 21 -1.777 -2.226 -1.316 1.00 74.41 S ATOM 0 H CYS A 21 -3.236 -0.077 -2.590 1.00 12.42 H new ATOM 0 HA CYS A 21 -0.879 -1.009 -4.037 1.00 21.33 H new ATOM 0 HB2 CYS A 21 -3.305 -2.592 -3.140 1.00 20.12 H new ATOM 0 HB3 CYS A 21 -1.706 -3.201 -3.516 1.00 20.12 H new ATOM 250 N LEU A 22 -2.389 -0.215 -6.108 1.00 3.12 N ATOM 251 CA LEU A 22 -2.964 -0.198 -7.448 1.00 40.34 C ATOM 252 C LEU A 22 -2.719 -1.524 -8.163 1.00 53.21 C ATOM 253 O LEU A 22 -3.517 -1.947 -8.998 1.00 43.33 O ATOM 254 CB LEU A 22 -2.372 0.952 -8.265 1.00 11.05 C ATOM 255 CG LEU A 22 -0.969 0.722 -8.828 1.00 20.45 C ATOM 256 CD1 LEU A 22 -0.619 1.797 -9.844 1.00 4.41 C ATOM 257 CD2 LEU A 22 0.058 0.692 -7.705 1.00 24.34 C ATOM 0 H LEU A 22 -1.808 0.594 -5.889 1.00 3.12 H new ATOM 0 HA LEU A 22 -4.040 -0.051 -7.353 1.00 40.34 H new ATOM 0 HB2 LEU A 22 -3.045 1.165 -9.096 1.00 11.05 H new ATOM 0 HB3 LEU A 22 -2.348 1.843 -7.637 1.00 11.05 H new ATOM 0 HG LEU A 22 -0.955 -0.244 -9.332 1.00 20.45 H new ATOM 0 HD11 LEU A 22 0.383 1.617 -10.234 1.00 4.41 H new ATOM 0 HD12 LEU A 22 -1.337 1.771 -10.663 1.00 4.41 H new ATOM 0 HD13 LEU A 22 -0.651 2.775 -9.364 1.00 4.41 H new ATOM 0 HD21 LEU A 22 1.051 0.527 -8.124 1.00 24.34 H new ATOM 0 HD22 LEU A 22 0.042 1.643 -7.172 1.00 24.34 H new ATOM 0 HD23 LEU A 22 -0.182 -0.116 -7.014 1.00 24.34 H new ATOM 269 N VAL A 23 -1.610 -2.175 -7.825 1.00 72.02 N ATOM 270 CA VAL A 23 -1.262 -3.455 -8.432 1.00 41.03 C ATOM 271 C VAL A 23 -0.594 -4.379 -7.420 1.00 32.21 C ATOM 272 O VAL A 23 0.132 -5.300 -7.790 1.00 25.22 O ATOM 273 CB VAL A 23 -0.322 -3.266 -9.638 1.00 51.11 C ATOM 274 CG1 VAL A 23 1.083 -2.917 -9.170 1.00 41.43 C ATOM 275 CG2 VAL A 23 -0.308 -4.518 -10.503 1.00 13.20 C ATOM 0 H VAL A 23 -0.938 -1.838 -7.135 1.00 72.02 H new ATOM 0 HA VAL A 23 -2.193 -3.908 -8.774 1.00 41.03 H new ATOM 0 HB VAL A 23 -0.695 -2.438 -10.241 1.00 51.11 H new ATOM 0 HG11 VAL A 23 1.733 -2.787 -10.035 1.00 41.43 H new ATOM 0 HG12 VAL A 23 1.056 -1.992 -8.595 1.00 41.43 H new ATOM 0 HG13 VAL A 23 1.468 -3.722 -8.544 1.00 41.43 H new ATOM 0 HG21 VAL A 23 0.361 -4.367 -11.350 1.00 13.20 H new ATOM 0 HG22 VAL A 23 0.040 -5.365 -9.912 1.00 13.20 H new ATOM 0 HG23 VAL A 23 -1.315 -4.720 -10.867 1.00 13.20 H new ATOM 285 N GLY A 24 -0.846 -4.126 -6.139 1.00 51.10 N ATOM 286 CA GLY A 24 -0.262 -4.944 -5.093 1.00 30.53 C ATOM 287 C GLY A 24 0.841 -4.225 -4.343 1.00 12.43 C ATOM 288 O GLY A 24 1.251 -4.655 -3.264 1.00 23.30 O ATOM 0 H GLY A 24 -1.444 -3.369 -5.808 1.00 51.10 H new ATOM 0 HA2 GLY A 24 -1.041 -5.241 -4.391 1.00 30.53 H new ATOM 0 HA3 GLY A 24 0.137 -5.859 -5.531 1.00 30.53 H new ATOM 292 N PHE A 25 1.324 -3.127 -4.913 1.00 23.11 N ATOM 293 CA PHE A 25 2.390 -2.348 -4.293 1.00 34.23 C ATOM 294 C PHE A 25 1.891 -0.960 -3.901 1.00 73.32 C ATOM 295 O PHE A 25 1.193 -0.298 -4.671 1.00 3.05 O ATOM 296 CB PHE A 25 3.580 -2.224 -5.245 1.00 5.15 C ATOM 297 CG PHE A 25 4.048 -3.541 -5.796 1.00 14.21 C ATOM 298 CD1 PHE A 25 4.756 -4.427 -5.001 1.00 25.24 C ATOM 299 CD2 PHE A 25 3.778 -3.893 -7.109 1.00 14.13 C ATOM 300 CE1 PHE A 25 5.188 -5.639 -5.506 1.00 34.50 C ATOM 301 CE2 PHE A 25 4.206 -5.104 -7.619 1.00 3.22 C ATOM 302 CZ PHE A 25 4.911 -5.979 -6.816 1.00 31.21 C ATOM 0 H PHE A 25 0.994 -2.756 -5.804 1.00 23.11 H new ATOM 0 HA PHE A 25 2.709 -2.869 -3.390 1.00 34.23 H new ATOM 0 HB2 PHE A 25 3.306 -1.570 -6.073 1.00 5.15 H new ATOM 0 HB3 PHE A 25 4.406 -1.745 -4.720 1.00 5.15 H new ATOM 0 HD1 PHE A 25 4.973 -4.168 -3.975 1.00 25.24 H new ATOM 0 HD2 PHE A 25 3.227 -3.213 -7.741 1.00 14.13 H new ATOM 0 HE1 PHE A 25 5.742 -6.320 -4.877 1.00 34.50 H new ATOM 0 HE2 PHE A 25 3.989 -5.366 -8.644 1.00 3.22 H new ATOM 0 HZ PHE A 25 5.245 -6.927 -7.211 1.00 31.21 H new ATOM 312 N CYS A 26 2.252 -0.526 -2.698 1.00 1.03 N ATOM 313 CA CYS A 26 1.842 0.782 -2.202 1.00 70.50 C ATOM 314 C CYS A 26 2.459 1.899 -3.038 1.00 71.14 C ATOM 315 O CYS A 26 3.669 2.122 -3.001 1.00 51.11 O ATOM 316 CB CYS A 26 2.248 0.945 -0.736 1.00 21.32 C ATOM 317 SG CYS A 26 1.092 0.176 0.445 1.00 3.53 S ATOM 0 H CYS A 26 2.828 -1.062 -2.048 1.00 1.03 H new ATOM 0 HA CYS A 26 0.757 0.849 -2.282 1.00 70.50 H new ATOM 0 HB2 CYS A 26 3.238 0.512 -0.594 1.00 21.32 H new ATOM 0 HB3 CYS A 26 2.330 2.008 -0.509 1.00 21.32 H new ATOM 322 N TYR A 27 1.617 2.599 -3.792 1.00 31.33 N ATOM 323 CA TYR A 27 2.079 3.692 -4.640 1.00 20.44 C ATOM 324 C TYR A 27 1.251 4.951 -4.404 1.00 31.50 C ATOM 325 O TYR A 27 0.043 4.967 -4.639 1.00 51.04 O ATOM 326 CB TYR A 27 2.006 3.288 -6.114 1.00 74.14 C ATOM 327 CG TYR A 27 1.317 4.311 -6.988 1.00 63.12 C ATOM 328 CD1 TYR A 27 1.963 5.485 -7.357 1.00 62.42 C ATOM 329 CD2 TYR A 27 0.022 4.105 -7.445 1.00 61.05 C ATOM 330 CE1 TYR A 27 1.338 6.424 -8.156 1.00 13.43 C ATOM 331 CE2 TYR A 27 -0.611 5.038 -8.245 1.00 22.43 C ATOM 332 CZ TYR A 27 0.052 6.195 -8.597 1.00 65.32 C ATOM 333 OH TYR A 27 -0.575 7.127 -9.393 1.00 14.03 O ATOM 0 H TYR A 27 0.612 2.429 -3.833 1.00 31.33 H new ATOM 0 HA TYR A 27 3.116 3.907 -4.380 1.00 20.44 H new ATOM 0 HB2 TYR A 27 3.017 3.125 -6.488 1.00 74.14 H new ATOM 0 HB3 TYR A 27 1.478 2.338 -6.196 1.00 74.14 H new ATOM 0 HD1 TYR A 27 2.971 5.667 -7.014 1.00 62.42 H new ATOM 0 HD2 TYR A 27 -0.500 3.200 -7.171 1.00 61.05 H new ATOM 0 HE1 TYR A 27 1.854 7.331 -8.433 1.00 13.43 H new ATOM 0 HE2 TYR A 27 -1.618 4.862 -8.592 1.00 22.43 H new ATOM 0 HH TYR A 27 -1.476 6.813 -9.617 1.00 14.03 H new ATOM 343 N GLY A 28 1.911 6.007 -3.939 1.00 12.51 N ATOM 344 CA GLY A 28 1.222 7.258 -3.679 1.00 73.01 C ATOM 345 C GLY A 28 2.140 8.459 -3.785 1.00 1.14 C ATOM 346 O GLY A 28 2.898 8.588 -4.747 1.00 43.22 O ATOM 0 H GLY A 28 2.911 6.019 -3.738 1.00 12.51 H new ATOM 0 HA2 GLY A 28 0.400 7.370 -4.386 1.00 73.01 H new ATOM 0 HA3 GLY A 28 0.783 7.227 -2.682 1.00 73.01 H new ATOM 350 N THR A 29 2.073 9.343 -2.794 1.00 31.13 N ATOM 351 CA THR A 29 2.902 10.541 -2.781 1.00 32.42 C ATOM 352 C THR A 29 3.209 10.981 -1.354 1.00 21.21 C ATOM 353 O THR A 29 3.398 12.167 -1.086 1.00 44.03 O ATOM 354 CB THR A 29 2.222 11.703 -3.529 1.00 21.22 C ATOM 355 OG1 THR A 29 1.569 11.213 -4.706 1.00 22.25 O ATOM 356 CG2 THR A 29 3.239 12.768 -3.913 1.00 73.42 C ATOM 0 H THR A 29 1.452 9.251 -1.990 1.00 31.13 H new ATOM 0 HA THR A 29 3.833 10.287 -3.289 1.00 32.42 H new ATOM 0 HB THR A 29 1.483 12.151 -2.864 1.00 21.22 H new ATOM 0 HG1 THR A 29 1.138 11.958 -5.175 1.00 22.25 H new ATOM 0 HG21 THR A 29 2.736 13.579 -4.440 1.00 73.42 H new ATOM 0 HG22 THR A 29 3.713 13.160 -3.013 1.00 73.42 H new ATOM 0 HG23 THR A 29 3.998 12.330 -4.561 1.00 73.42 H new ATOM 364 N GLY A 30 3.259 10.017 -0.439 1.00 22.12 N ATOM 365 CA GLY A 30 3.545 10.325 0.949 1.00 40.40 C ATOM 366 C GLY A 30 4.440 9.291 1.601 1.00 44.20 C ATOM 367 O GLY A 30 5.492 9.626 2.148 1.00 43.11 O ATOM 0 H GLY A 30 3.106 9.028 -0.635 1.00 22.12 H new ATOM 0 HA2 GLY A 30 4.022 11.303 1.010 1.00 40.40 H new ATOM 0 HA3 GLY A 30 2.609 10.392 1.503 1.00 40.40 H new ATOM 371 N CYS A 31 4.025 8.031 1.545 1.00 34.33 N ATOM 372 CA CYS A 31 4.795 6.944 2.136 1.00 22.20 C ATOM 373 C CYS A 31 6.247 6.988 1.667 1.00 71.14 C ATOM 374 O CYS A 31 7.171 6.831 2.464 1.00 64.31 O ATOM 375 CB CYS A 31 4.172 5.593 1.775 1.00 41.55 C ATOM 376 SG CYS A 31 4.086 5.269 -0.016 1.00 11.31 S ATOM 377 OXT CYS A 31 6.496 7.183 0.479 1.00 0.00 O ATOM 0 H CYS A 31 3.158 7.737 1.095 1.00 34.33 H new ATOM 0 HA CYS A 31 4.777 7.067 3.219 1.00 22.20 H new ATOM 0 HB2 CYS A 31 4.750 4.800 2.250 1.00 41.55 H new ATOM 0 HB3 CYS A 31 3.165 5.546 2.191 1.00 41.55 H new