USER MOD reduce.3.24.130724 H: found=0, std=0, add=177, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 177 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 1 CYS H1 : A 1 CYS N : A 29 VAL C :(NH2R) USER MOD NoAdj-H: A 1 CYS H2 : A 1 CYS N : A 29 VAL C :(NH2R) USER MOD NoAdj-H: A 1 CYS H3 : A 1 CYS N : A 29 VAL C :(NH2R) USER MOD Single : A 4 THR OG1 : rot 38:sc= 1.29 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 THR OG1 : rot 180:sc= -0.0192 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot -61:sc= 0.423 USER MOD Single : A 24 HIS :FLIP no HE2:sc= -0.758 F(o=-1.5,f=-0.76) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 1.606 -0.544 -0.263 1.00 20.24 N ATOM 2 CA CYS A 1 2.257 -0.308 -1.545 1.00 61.24 C ATOM 3 C CYS A 1 2.016 -1.474 -2.500 1.00 51.45 C ATOM 4 O CYS A 1 1.946 -1.290 -3.715 1.00 34.50 O ATOM 5 CB CYS A 1 3.760 -0.099 -1.348 1.00 32.34 C ATOM 6 SG CYS A 1 4.214 1.586 -0.825 1.00 72.23 S ATOM 0 HA CYS A 1 1.826 0.593 -1.982 1.00 61.24 H new ATOM 0 HB2 CYS A 1 4.120 -0.809 -0.603 1.00 32.34 H new ATOM 0 HB3 CYS A 1 4.273 -0.329 -2.282 1.00 32.34 H new ATOM 11 N GLY A 2 1.890 -2.673 -1.941 1.00 74.54 N ATOM 12 CA GLY A 2 1.657 -3.851 -2.757 1.00 64.10 C ATOM 13 C GLY A 2 2.796 -4.849 -2.672 1.00 53.54 C ATOM 14 O GLY A 2 3.224 -5.398 -3.687 1.00 34.44 O ATOM 0 H GLY A 2 1.945 -2.850 -0.938 1.00 74.54 H new ATOM 0 HA2 GLY A 2 0.732 -4.332 -2.440 1.00 64.10 H new ATOM 0 HA3 GLY A 2 1.519 -3.549 -3.795 1.00 64.10 H new ATOM 18 N GLU A 3 3.288 -5.081 -1.460 1.00 1.14 N ATOM 19 CA GLU A 3 4.386 -6.017 -1.248 1.00 72.21 C ATOM 20 C GLU A 3 4.276 -6.685 0.120 1.00 55.23 C ATOM 21 O GLU A 3 3.290 -6.503 0.835 1.00 12.22 O ATOM 22 CB GLU A 3 5.730 -5.297 -1.369 1.00 44.03 C ATOM 23 CG GLU A 3 5.893 -4.526 -2.668 1.00 51.05 C ATOM 24 CD GLU A 3 7.198 -3.756 -2.731 1.00 30.42 C ATOM 25 OE1 GLU A 3 7.999 -3.870 -1.779 1.00 61.34 O ATOM 26 OE2 GLU A 3 7.418 -3.041 -3.730 1.00 2.52 O ATOM 0 H GLU A 3 2.944 -4.634 -0.610 1.00 1.14 H new ATOM 0 HA GLU A 3 4.325 -6.788 -2.016 1.00 72.21 H new ATOM 0 HB2 GLU A 3 5.840 -4.608 -0.531 1.00 44.03 H new ATOM 0 HB3 GLU A 3 6.533 -6.029 -1.288 1.00 44.03 H new ATOM 0 HG2 GLU A 3 5.845 -5.221 -3.507 1.00 51.05 H new ATOM 0 HG3 GLU A 3 5.060 -3.832 -2.781 1.00 51.05 H new ATOM 33 N THR A 4 5.295 -7.460 0.477 1.00 33.13 N ATOM 34 CA THR A 4 5.313 -8.157 1.757 1.00 13.33 C ATOM 35 C THR A 4 6.721 -8.200 2.340 1.00 72.44 C ATOM 36 O THR A 4 7.674 -8.577 1.658 1.00 64.04 O ATOM 37 CB THR A 4 4.781 -9.596 1.621 1.00 13.22 C ATOM 38 OG1 THR A 4 5.131 -10.359 2.781 1.00 71.30 O ATOM 39 CG2 THR A 4 5.345 -10.266 0.377 1.00 12.14 C ATOM 0 H THR A 4 6.119 -7.621 -0.102 1.00 33.13 H new ATOM 0 HA THR A 4 4.661 -7.599 2.430 1.00 13.33 H new ATOM 0 HB THR A 4 3.696 -9.552 1.530 1.00 13.22 H new ATOM 0 HG1 THR A 4 5.055 -9.795 3.579 1.00 71.30 H new ATOM 0 HG21 THR A 4 4.955 -11.281 0.302 1.00 12.14 H new ATOM 0 HG22 THR A 4 5.052 -9.699 -0.506 1.00 12.14 H new ATOM 0 HG23 THR A 4 6.433 -10.299 0.443 1.00 12.14 H new ATOM 47 N CYS A 5 6.845 -7.814 3.605 1.00 40.21 N ATOM 48 CA CYS A 5 8.137 -7.809 4.280 1.00 0.12 C ATOM 49 C CYS A 5 8.192 -8.889 5.357 1.00 62.13 C ATOM 50 O CYS A 5 8.266 -8.590 6.549 1.00 41.14 O ATOM 51 CB CYS A 5 8.405 -6.438 4.904 1.00 51.23 C ATOM 52 SG CYS A 5 7.048 -5.818 5.949 1.00 74.30 S ATOM 0 H CYS A 5 6.066 -7.500 4.184 1.00 40.21 H new ATOM 0 HA CYS A 5 8.907 -8.020 3.538 1.00 0.12 H new ATOM 0 HB2 CYS A 5 9.314 -6.495 5.503 1.00 51.23 H new ATOM 0 HB3 CYS A 5 8.593 -5.719 4.107 1.00 51.23 H new ATOM 57 N VAL A 6 8.156 -10.147 4.928 1.00 41.33 N ATOM 58 CA VAL A 6 8.203 -11.272 5.854 1.00 43.03 C ATOM 59 C VAL A 6 9.433 -11.194 6.751 1.00 2.22 C ATOM 60 O VAL A 6 9.430 -11.701 7.872 1.00 61.31 O ATOM 61 CB VAL A 6 8.214 -12.617 5.103 1.00 51.32 C ATOM 62 CG1 VAL A 6 8.198 -13.777 6.086 1.00 75.53 C ATOM 63 CG2 VAL A 6 7.035 -12.701 4.146 1.00 74.24 C ATOM 0 H VAL A 6 8.094 -10.412 3.945 1.00 41.33 H new ATOM 0 HA VAL A 6 7.304 -11.214 6.468 1.00 43.03 H new ATOM 0 HB VAL A 6 9.132 -12.681 4.519 1.00 51.32 H new ATOM 0 HG11 VAL A 6 8.206 -14.719 5.537 1.00 75.53 H new ATOM 0 HG12 VAL A 6 9.078 -13.723 6.727 1.00 75.53 H new ATOM 0 HG13 VAL A 6 7.299 -13.722 6.699 1.00 75.53 H new ATOM 0 HG21 VAL A 6 7.058 -13.657 3.624 1.00 74.24 H new ATOM 0 HG22 VAL A 6 6.104 -12.616 4.707 1.00 74.24 H new ATOM 0 HG23 VAL A 6 7.097 -11.890 3.421 1.00 74.24 H new ATOM 73 N GLY A 7 10.485 -10.553 6.250 1.00 22.21 N ATOM 74 CA GLY A 7 11.708 -10.420 7.020 1.00 41.31 C ATOM 75 C GLY A 7 11.668 -9.241 7.973 1.00 73.43 C ATOM 76 O GLY A 7 12.491 -9.140 8.881 1.00 32.33 O ATOM 0 H GLY A 7 10.512 -10.124 5.325 1.00 22.21 H new ATOM 0 HA2 GLY A 7 11.878 -11.336 7.586 1.00 41.31 H new ATOM 0 HA3 GLY A 7 12.552 -10.305 6.339 1.00 41.31 H new ATOM 80 N GLY A 8 10.707 -8.346 7.764 1.00 41.11 N ATOM 81 CA GLY A 8 10.582 -7.180 8.618 1.00 11.44 C ATOM 82 C GLY A 8 11.388 -6.000 8.112 1.00 62.34 C ATOM 83 O GLY A 8 11.825 -5.155 8.893 1.00 40.40 O ATOM 0 H GLY A 8 10.013 -8.408 7.019 1.00 41.11 H new ATOM 0 HA2 GLY A 8 9.532 -6.896 8.687 1.00 11.44 H new ATOM 0 HA3 GLY A 8 10.911 -7.435 9.626 1.00 11.44 H new ATOM 87 N THR A 9 11.589 -5.943 6.799 1.00 54.25 N ATOM 88 CA THR A 9 12.350 -4.860 6.188 1.00 23.43 C ATOM 89 C THR A 9 11.583 -4.233 5.030 1.00 12.35 C ATOM 90 O THR A 9 11.583 -4.756 3.916 1.00 50.02 O ATOM 91 CB THR A 9 13.716 -5.354 5.676 1.00 25.20 C ATOM 92 OG1 THR A 9 14.326 -4.348 4.860 1.00 64.12 O ATOM 93 CG2 THR A 9 13.562 -6.639 4.876 1.00 43.21 C ATOM 0 H THR A 9 11.235 -6.635 6.138 1.00 54.25 H new ATOM 0 HA THR A 9 12.509 -4.110 6.962 1.00 23.43 H new ATOM 0 HB THR A 9 14.351 -5.556 6.538 1.00 25.20 H new ATOM 0 HG1 THR A 9 15.195 -4.669 4.540 1.00 64.12 H new ATOM 0 HG21 THR A 9 14.540 -6.968 4.525 1.00 43.21 H new ATOM 0 HG22 THR A 9 13.125 -7.411 5.509 1.00 43.21 H new ATOM 0 HG23 THR A 9 12.911 -6.459 4.020 1.00 43.21 H new ATOM 101 N CYS A 10 10.929 -3.108 5.301 1.00 44.33 N ATOM 102 CA CYS A 10 10.157 -2.407 4.281 1.00 24.44 C ATOM 103 C CYS A 10 10.134 -0.906 4.553 1.00 52.02 C ATOM 104 O CYS A 10 9.260 -0.190 4.065 1.00 62.43 O ATOM 105 CB CYS A 10 8.728 -2.950 4.232 1.00 72.42 C ATOM 106 SG CYS A 10 8.171 -3.429 2.564 1.00 5.54 S ATOM 0 H CYS A 10 10.918 -2.662 6.218 1.00 44.33 H new ATOM 0 HA CYS A 10 10.636 -2.576 3.317 1.00 24.44 H new ATOM 0 HB2 CYS A 10 8.657 -3.816 4.890 1.00 72.42 H new ATOM 0 HB3 CYS A 10 8.050 -2.194 4.627 1.00 72.42 H new ATOM 111 N ASN A 11 11.100 -0.436 5.335 1.00 65.33 N ATOM 112 CA ASN A 11 11.191 0.980 5.672 1.00 71.34 C ATOM 113 C ASN A 11 11.631 1.800 4.462 1.00 35.44 C ATOM 114 O ASN A 11 12.815 2.090 4.292 1.00 61.02 O ATOM 115 CB ASN A 11 12.171 1.189 6.827 1.00 24.23 C ATOM 116 CG ASN A 11 11.791 0.392 8.060 1.00 73.30 C ATOM 117 OD1 ASN A 11 10.686 0.529 8.585 1.00 54.12 O ATOM 118 ND2 ASN A 11 12.707 -0.447 8.528 1.00 23.42 N ATOM 0 H ASN A 11 11.831 -1.015 5.747 1.00 65.33 H new ATOM 0 HA ASN A 11 10.201 1.319 5.978 1.00 71.34 H new ATOM 0 HB2 ASN A 11 13.172 0.902 6.507 1.00 24.23 H new ATOM 0 HB3 ASN A 11 12.209 2.248 7.080 1.00 24.23 H new ATOM 0 HD21 ASN A 11 12.508 -1.010 9.355 1.00 23.42 H new ATOM 0 HD22 ASN A 11 13.610 -0.528 8.061 1.00 23.42 H new ATOM 125 N THR A 12 10.668 2.171 3.624 1.00 14.23 N ATOM 126 CA THR A 12 10.954 2.957 2.431 1.00 63.12 C ATOM 127 C THR A 12 10.410 4.375 2.562 1.00 31.30 C ATOM 128 O THR A 12 9.510 4.649 3.356 1.00 32.11 O ATOM 129 CB THR A 12 10.355 2.304 1.171 1.00 64.31 C ATOM 130 OG1 THR A 12 9.297 1.411 1.538 1.00 42.54 O ATOM 131 CG2 THR A 12 11.421 1.543 0.397 1.00 45.21 C ATOM 0 H THR A 12 9.683 1.939 3.750 1.00 14.23 H new ATOM 0 HA THR A 12 12.039 2.995 2.331 1.00 63.12 H new ATOM 0 HB THR A 12 9.959 3.094 0.533 1.00 64.31 H new ATOM 0 HG1 THR A 12 8.920 1.001 0.731 1.00 42.54 H new ATOM 0 HG21 THR A 12 10.974 1.091 -0.488 1.00 45.21 H new ATOM 0 HG22 THR A 12 12.211 2.230 0.094 1.00 45.21 H new ATOM 0 HG23 THR A 12 11.842 0.762 1.030 1.00 45.21 H new ATOM 139 N PRO A 13 10.966 5.299 1.765 1.00 2.22 N ATOM 140 CA PRO A 13 10.550 6.705 1.773 1.00 25.13 C ATOM 141 C PRO A 13 9.155 6.900 1.190 1.00 42.11 C ATOM 142 O PRO A 13 9.004 7.273 0.027 1.00 5.44 O ATOM 143 CB PRO A 13 11.599 7.390 0.893 1.00 72.10 C ATOM 144 CG PRO A 13 12.099 6.314 -0.008 1.00 34.21 C ATOM 145 CD PRO A 13 12.044 5.043 0.795 1.00 54.25 C ATOM 0 HA PRO A 13 10.493 7.108 2.784 1.00 25.13 H new ATOM 0 HB2 PRO A 13 11.163 8.212 0.325 1.00 72.10 H new ATOM 0 HB3 PRO A 13 12.406 7.810 1.493 1.00 72.10 H new ATOM 0 HG2 PRO A 13 11.482 6.237 -0.903 1.00 34.21 H new ATOM 0 HG3 PRO A 13 13.116 6.523 -0.339 1.00 34.21 H new ATOM 0 HD2 PRO A 13 11.823 4.180 0.167 1.00 54.25 H new ATOM 0 HD3 PRO A 13 12.993 4.841 1.292 1.00 54.25 H new ATOM 153 N GLY A 14 8.136 6.645 2.006 1.00 45.43 N ATOM 154 CA GLY A 14 6.767 6.799 1.552 1.00 14.31 C ATOM 155 C GLY A 14 5.928 5.563 1.810 1.00 42.02 C ATOM 156 O GLY A 14 4.748 5.520 1.461 1.00 61.05 O ATOM 0 H GLY A 14 8.235 6.335 2.973 1.00 45.43 H new ATOM 0 HA2 GLY A 14 6.314 7.653 2.056 1.00 14.31 H new ATOM 0 HA3 GLY A 14 6.764 7.020 0.485 1.00 14.31 H new ATOM 160 N CYS A 15 6.538 4.553 2.422 1.00 42.35 N ATOM 161 CA CYS A 15 5.842 3.309 2.724 1.00 33.12 C ATOM 162 C CYS A 15 6.346 2.708 4.033 1.00 33.12 C ATOM 163 O CYS A 15 7.465 2.983 4.466 1.00 43.30 O ATOM 164 CB CYS A 15 6.028 2.305 1.584 1.00 2.44 C ATOM 165 SG CYS A 15 4.515 1.393 1.142 1.00 53.43 S ATOM 0 H CYS A 15 7.514 4.573 2.718 1.00 42.35 H new ATOM 0 HA CYS A 15 4.781 3.533 2.832 1.00 33.12 H new ATOM 0 HB2 CYS A 15 6.390 2.835 0.703 1.00 2.44 H new ATOM 0 HB3 CYS A 15 6.801 1.590 1.866 1.00 2.44 H new ATOM 170 N THR A 16 5.511 1.884 4.660 1.00 2.40 N ATOM 171 CA THR A 16 5.871 1.245 5.919 1.00 35.13 C ATOM 172 C THR A 16 5.708 -0.268 5.833 1.00 23.44 C ATOM 173 O THR A 16 5.126 -0.788 4.880 1.00 5.44 O ATOM 174 CB THR A 16 5.014 1.776 7.084 1.00 53.41 C ATOM 175 OG1 THR A 16 4.353 2.985 6.694 1.00 50.40 O ATOM 176 CG2 THR A 16 5.872 2.035 8.313 1.00 51.10 C ATOM 0 H THR A 16 4.581 1.644 4.316 1.00 2.40 H new ATOM 0 HA THR A 16 6.917 1.486 6.108 1.00 35.13 H new ATOM 0 HB THR A 16 4.270 1.019 7.333 1.00 53.41 H new ATOM 0 HG1 THR A 16 3.809 3.315 7.439 1.00 50.40 H new ATOM 0 HG21 THR A 16 5.245 2.409 9.122 1.00 51.10 H new ATOM 0 HG22 THR A 16 6.351 1.107 8.625 1.00 51.10 H new ATOM 0 HG23 THR A 16 6.636 2.775 8.074 1.00 51.10 H new ATOM 184 N CYS A 17 6.225 -0.972 6.835 1.00 5.00 N ATOM 185 CA CYS A 17 6.138 -2.427 6.873 1.00 0.34 C ATOM 186 C CYS A 17 4.905 -2.877 7.652 1.00 24.21 C ATOM 187 O CYS A 17 4.486 -2.220 8.605 1.00 71.22 O ATOM 188 CB CYS A 17 7.399 -3.018 7.507 1.00 41.23 C ATOM 189 SG CYS A 17 7.454 -4.839 7.493 1.00 4.44 S ATOM 0 H CYS A 17 6.709 -0.558 7.632 1.00 5.00 H new ATOM 0 HA CYS A 17 6.051 -2.788 5.848 1.00 0.34 H new ATOM 0 HB2 CYS A 17 8.272 -2.635 6.979 1.00 41.23 H new ATOM 0 HB3 CYS A 17 7.472 -2.671 8.538 1.00 41.23 H new ATOM 194 N SER A 18 4.330 -4.002 7.240 1.00 62.24 N ATOM 195 CA SER A 18 3.144 -4.539 7.896 1.00 72.34 C ATOM 196 C SER A 18 3.170 -6.065 7.902 1.00 2.30 C ATOM 197 O SER A 18 2.227 -6.714 7.451 1.00 31.50 O ATOM 198 CB SER A 18 1.878 -4.043 7.194 1.00 43.22 C ATOM 199 OG SER A 18 0.714 -4.489 7.867 1.00 54.41 O ATOM 0 H SER A 18 4.666 -4.559 6.455 1.00 62.24 H new ATOM 0 HA SER A 18 3.140 -4.188 8.928 1.00 72.34 H new ATOM 0 HB2 SER A 18 1.884 -2.954 7.154 1.00 43.22 H new ATOM 0 HB3 SER A 18 1.866 -4.400 6.164 1.00 43.22 H new ATOM 0 HG SER A 18 0.694 -5.469 7.872 1.00 54.41 H new ATOM 205 N TRP A 19 4.257 -6.629 8.416 1.00 11.22 N ATOM 206 CA TRP A 19 4.407 -8.078 8.482 1.00 64.12 C ATOM 207 C TRP A 19 3.075 -8.750 8.793 1.00 73.22 C ATOM 208 O TRP A 19 2.297 -8.285 9.626 1.00 1.22 O ATOM 209 CB TRP A 19 5.443 -8.456 9.542 1.00 61.51 C ATOM 210 CG TRP A 19 5.841 -9.901 9.495 1.00 51.32 C ATOM 211 CD1 TRP A 19 6.949 -10.426 8.894 1.00 21.42 C ATOM 212 CD2 TRP A 19 5.132 -11.004 10.070 1.00 42.04 C ATOM 213 NE1 TRP A 19 6.972 -11.790 9.061 1.00 20.11 N ATOM 214 CE2 TRP A 19 5.869 -12.169 9.779 1.00 20.05 C ATOM 215 CE3 TRP A 19 3.948 -11.121 10.803 1.00 64.02 C ATOM 216 CZ2 TRP A 19 5.458 -13.432 10.197 1.00 62.35 C ATOM 217 CZ3 TRP A 19 3.542 -12.376 11.216 1.00 51.53 C ATOM 218 CH2 TRP A 19 4.295 -13.517 10.913 1.00 63.53 C ATOM 0 H TRP A 19 5.047 -6.105 8.793 1.00 11.22 H new ATOM 0 HA TRP A 19 4.750 -8.427 7.508 1.00 64.12 H new ATOM 0 HB2 TRP A 19 6.331 -7.838 9.409 1.00 61.51 H new ATOM 0 HB3 TRP A 19 5.041 -8.229 10.530 1.00 61.51 H new ATOM 0 HD1 TRP A 19 7.697 -9.854 8.365 1.00 21.42 H new ATOM 0 HE1 TRP A 19 7.694 -12.418 8.707 1.00 20.11 H new ATOM 0 HE3 TRP A 19 3.361 -10.247 11.042 1.00 64.02 H new ATOM 0 HZ2 TRP A 19 6.037 -14.314 9.964 1.00 62.35 H new ATOM 0 HZ3 TRP A 19 2.628 -12.478 11.782 1.00 51.53 H new ATOM 0 HH2 TRP A 19 3.951 -14.483 11.251 1.00 63.53 H new ATOM 229 N PRO A 20 2.802 -9.871 8.109 1.00 61.33 N ATOM 230 CA PRO A 20 3.720 -10.434 7.114 1.00 73.42 C ATOM 231 C PRO A 20 3.812 -9.574 5.858 1.00 24.12 C ATOM 232 O PRO A 20 4.885 -9.426 5.273 1.00 42.12 O ATOM 233 CB PRO A 20 3.097 -11.794 6.786 1.00 53.41 C ATOM 234 CG PRO A 20 1.648 -11.631 7.095 1.00 44.13 C ATOM 235 CD PRO A 20 1.577 -10.675 8.253 1.00 31.35 C ATOM 0 HA PRO A 20 4.741 -10.497 7.491 1.00 73.42 H new ATOM 0 HB2 PRO A 20 3.251 -12.058 5.740 1.00 53.41 H new ATOM 0 HB3 PRO A 20 3.543 -12.588 7.385 1.00 53.41 H new ATOM 0 HG2 PRO A 20 1.107 -11.241 6.233 1.00 44.13 H new ATOM 0 HG3 PRO A 20 1.193 -12.588 7.351 1.00 44.13 H new ATOM 0 HD2 PRO A 20 0.682 -10.055 8.207 1.00 31.35 H new ATOM 0 HD3 PRO A 20 1.552 -11.201 9.207 1.00 31.35 H new ATOM 243 N VAL A 21 2.681 -9.008 5.449 1.00 23.13 N ATOM 244 CA VAL A 21 2.635 -8.161 4.264 1.00 44.23 C ATOM 245 C VAL A 21 3.438 -6.882 4.471 1.00 45.40 C ATOM 246 O VAL A 21 4.160 -6.741 5.459 1.00 34.42 O ATOM 247 CB VAL A 21 1.187 -7.790 3.894 1.00 32.33 C ATOM 248 CG1 VAL A 21 0.329 -9.041 3.776 1.00 41.00 C ATOM 249 CG2 VAL A 21 0.605 -6.830 4.920 1.00 12.14 C ATOM 0 H VAL A 21 1.784 -9.121 5.921 1.00 23.13 H new ATOM 0 HA VAL A 21 3.075 -8.735 3.448 1.00 44.23 H new ATOM 0 HB VAL A 21 1.194 -7.290 2.925 1.00 32.33 H new ATOM 0 HG11 VAL A 21 -0.691 -8.759 3.514 1.00 41.00 H new ATOM 0 HG12 VAL A 21 0.737 -9.690 3.001 1.00 41.00 H new ATOM 0 HG13 VAL A 21 0.326 -9.571 4.728 1.00 41.00 H new ATOM 0 HG21 VAL A 21 -0.419 -6.578 4.643 1.00 12.14 H new ATOM 0 HG22 VAL A 21 0.610 -7.301 5.903 1.00 12.14 H new ATOM 0 HG23 VAL A 21 1.206 -5.921 4.950 1.00 12.14 H new ATOM 259 N CYS A 22 3.309 -5.950 3.533 1.00 53.42 N ATOM 260 CA CYS A 22 4.022 -4.680 3.611 1.00 32.52 C ATOM 261 C CYS A 22 3.174 -3.544 3.046 1.00 62.42 C ATOM 262 O CYS A 22 2.470 -3.716 2.052 1.00 62.43 O ATOM 263 CB CYS A 22 5.348 -4.769 2.853 1.00 55.34 C ATOM 264 SG CYS A 22 6.209 -3.173 2.672 1.00 35.51 S ATOM 0 H CYS A 22 2.717 -6.050 2.709 1.00 53.42 H new ATOM 0 HA CYS A 22 4.225 -4.469 4.661 1.00 32.52 H new ATOM 0 HB2 CYS A 22 6.005 -5.467 3.372 1.00 55.34 H new ATOM 0 HB3 CYS A 22 5.161 -5.183 1.862 1.00 55.34 H new ATOM 269 N GLY A 23 3.248 -2.382 3.688 1.00 61.25 N ATOM 270 CA GLY A 23 2.483 -1.235 3.235 1.00 44.13 C ATOM 271 C GLY A 23 2.182 -0.260 4.356 1.00 70.04 C ATOM 272 O GLY A 23 2.968 0.648 4.627 1.00 65.11 O ATOM 0 H GLY A 23 3.824 -2.215 4.513 1.00 61.25 H new ATOM 0 HA2 GLY A 23 3.036 -0.721 2.449 1.00 44.13 H new ATOM 0 HA3 GLY A 23 1.547 -1.578 2.794 1.00 44.13 H new ATOM 276 N HIS A 24 1.039 -0.446 5.008 1.00 30.03 N ATOM 277 CA HIS A 24 0.635 0.425 6.106 1.00 52.52 C ATOM 278 C HIS A 24 -0.180 -0.345 7.140 1.00 73.52 C ATOM 279 O HIS A 24 -0.451 -1.535 6.971 1.00 41.41 O ATOM 280 CB HIS A 24 -0.179 1.606 5.575 1.00 71.24 C ATOM 281 CG HIS A 24 0.507 2.361 4.478 1.00 73.10 C ATOM 282 ND1 HIS A 24 0.591 2.112 3.150 1.00 53.30 N flip ATOM 283 CD2 HIS A 24 1.215 3.524 4.694 1.00 24.32 C flip ATOM 284 CE1 HIS A 24 1.340 3.119 2.594 1.00 32.13 C flip ATOM 285 NE2 HIS A 24 1.704 3.959 3.546 1.00 43.32 N flip ATOM 0 H HIS A 24 0.376 -1.192 4.795 1.00 30.03 H new ATOM 0 HA HIS A 24 1.537 0.802 6.588 1.00 52.52 H new ATOM 0 HB2 HIS A 24 -1.138 1.240 5.208 1.00 71.24 H new ATOM 0 HB3 HIS A 24 -0.392 2.289 6.397 1.00 71.24 H new ATOM 0 HD1 HIS A 24 0.175 1.323 2.655 1.00 53.30 H new ATOM 0 HD2 HIS A 24 1.349 4.005 5.652 1.00 24.32 H new ATOM 0 HE1 HIS A 24 1.591 3.210 1.548 1.00 32.13 H new ATOM 293 N PHE A 25 -0.568 0.339 8.211 1.00 51.34 N ATOM 294 CA PHE A 25 -1.351 -0.282 9.273 1.00 43.40 C ATOM 295 C PHE A 25 -2.840 -0.012 9.080 1.00 52.11 C ATOM 296 O PHE A 25 -3.685 -0.786 9.529 1.00 74.21 O ATOM 297 CB PHE A 25 -0.899 0.239 10.639 1.00 14.40 C ATOM 298 CG PHE A 25 -1.768 -0.222 11.774 1.00 74.53 C ATOM 299 CD1 PHE A 25 -1.578 -1.470 12.346 1.00 0.12 C ATOM 300 CD2 PHE A 25 -2.775 0.591 12.268 1.00 33.22 C ATOM 301 CE1 PHE A 25 -2.377 -1.897 13.390 1.00 62.52 C ATOM 302 CE2 PHE A 25 -3.577 0.169 13.312 1.00 20.31 C ATOM 303 CZ PHE A 25 -3.377 -1.077 13.874 1.00 4.22 C ATOM 0 H PHE A 25 -0.353 1.324 8.367 1.00 51.34 H new ATOM 0 HA PHE A 25 -1.187 -1.359 9.230 1.00 43.40 H new ATOM 0 HB2 PHE A 25 0.126 -0.085 10.822 1.00 14.40 H new ATOM 0 HB3 PHE A 25 -0.890 1.329 10.618 1.00 14.40 H new ATOM 0 HD1 PHE A 25 -0.797 -2.116 11.972 1.00 0.12 H new ATOM 0 HD2 PHE A 25 -2.935 1.566 11.832 1.00 33.22 H new ATOM 0 HE1 PHE A 25 -2.219 -2.872 13.827 1.00 62.52 H new ATOM 0 HE2 PHE A 25 -4.359 0.813 13.688 1.00 20.31 H new ATOM 0 HZ PHE A 25 -4.001 -1.409 14.690 1.00 4.22 H new ATOM 313 N ARG A 26 -3.153 1.092 8.409 1.00 34.04 N ATOM 314 CA ARG A 26 -4.540 1.466 8.158 1.00 30.31 C ATOM 315 C ARG A 26 -5.059 0.803 6.885 1.00 15.44 C ATOM 316 O ARG A 26 -5.998 0.008 6.927 1.00 61.23 O ATOM 317 CB ARG A 26 -4.668 2.986 8.044 1.00 71.24 C ATOM 318 CG ARG A 26 -5.246 3.644 9.286 1.00 23.41 C ATOM 319 CD ARG A 26 -6.759 3.764 9.200 1.00 11.42 C ATOM 320 NE ARG A 26 -7.383 3.778 10.521 1.00 70.34 N ATOM 321 CZ ARG A 26 -7.282 4.794 11.371 1.00 75.53 C ATOM 322 NH1 ARG A 26 -6.587 5.873 11.040 1.00 70.21 N ATOM 323 NH2 ARG A 26 -7.879 4.731 12.554 1.00 1.14 N ATOM 0 H ARG A 26 -2.465 1.743 8.030 1.00 34.04 H new ATOM 0 HA ARG A 26 -5.142 1.120 8.998 1.00 30.31 H new ATOM 0 HB2 ARG A 26 -3.685 3.411 7.843 1.00 71.24 H new ATOM 0 HB3 ARG A 26 -5.300 3.226 7.189 1.00 71.24 H new ATOM 0 HG2 ARG A 26 -4.976 3.062 10.167 1.00 23.41 H new ATOM 0 HG3 ARG A 26 -4.808 4.634 9.412 1.00 23.41 H new ATOM 0 HD2 ARG A 26 -7.020 4.678 8.666 1.00 11.42 H new ATOM 0 HD3 ARG A 26 -7.156 2.931 8.620 1.00 11.42 H new ATOM 0 HE ARG A 26 -7.926 2.963 10.806 1.00 70.34 H new ATOM 0 HH11 ARG A 26 -6.128 5.925 10.131 1.00 70.21 H new ATOM 0 HH12 ARG A 26 -6.511 6.652 11.695 1.00 70.21 H new ATOM 0 HH21 ARG A 26 -8.416 3.902 12.811 1.00 1.14 H new ATOM 0 HH22 ARG A 26 -7.801 5.511 13.207 1.00 1.14 H new ATOM 337 N TRP A 27 -4.444 1.138 5.757 1.00 24.33 N ATOM 338 CA TRP A 27 -4.844 0.576 4.472 1.00 34.24 C ATOM 339 C TRP A 27 -4.200 -0.788 4.250 1.00 33.21 C ATOM 340 O TRP A 27 -4.880 -1.814 4.251 1.00 40.43 O ATOM 341 CB TRP A 27 -4.462 1.525 3.336 1.00 53.32 C ATOM 342 CG TRP A 27 -4.838 2.952 3.602 1.00 62.31 C ATOM 343 CD1 TRP A 27 -6.075 3.425 3.934 1.00 1.21 C ATOM 344 CD2 TRP A 27 -3.970 4.089 3.556 1.00 44.30 C ATOM 345 NE1 TRP A 27 -6.028 4.789 4.097 1.00 31.25 N ATOM 346 CE2 TRP A 27 -4.748 5.220 3.872 1.00 43.20 C ATOM 347 CE3 TRP A 27 -2.611 4.262 3.281 1.00 45.51 C ATOM 348 CZ2 TRP A 27 -4.210 6.504 3.918 1.00 33.24 C ATOM 349 CZ3 TRP A 27 -2.079 5.537 3.327 1.00 2.10 C ATOM 350 CH2 TRP A 27 -2.877 6.644 3.645 1.00 40.15 C ATOM 0 H TRP A 27 -3.666 1.796 5.706 1.00 24.33 H new ATOM 0 HA TRP A 27 -5.926 0.449 4.481 1.00 34.24 H new ATOM 0 HB2 TRP A 27 -3.387 1.465 3.168 1.00 53.32 H new ATOM 0 HB3 TRP A 27 -4.947 1.194 2.417 1.00 53.32 H new ATOM 0 HD1 TRP A 27 -6.960 2.817 4.051 1.00 1.21 H new ATOM 0 HE1 TRP A 27 -6.819 5.384 4.345 1.00 31.25 H new ATOM 0 HE3 TRP A 27 -1.987 3.415 3.037 1.00 45.51 H new ATOM 0 HZ2 TRP A 27 -4.824 7.359 4.161 1.00 33.24 H new ATOM 0 HZ3 TRP A 27 -1.030 5.682 3.114 1.00 2.10 H new ATOM 0 HH2 TRP A 27 -2.431 7.627 3.675 1.00 40.15 H new ATOM 361 N GLY A 28 -2.884 -0.793 4.060 1.00 12.23 N ATOM 362 CA GLY A 28 -2.171 -2.037 3.840 1.00 60.35 C ATOM 363 C GLY A 28 -1.720 -2.200 2.401 1.00 12.15 C ATOM 364 O GLY A 28 -1.942 -3.244 1.788 1.00 53.22 O ATOM 0 H GLY A 28 -2.299 0.043 4.055 1.00 12.23 H new ATOM 0 HA2 GLY A 28 -1.302 -2.075 4.497 1.00 60.35 H new ATOM 0 HA3 GLY A 28 -2.814 -2.874 4.113 1.00 60.35 H new ATOM 368 N VAL A 29 -1.086 -1.164 1.861 1.00 71.21 N ATOM 369 CA VAL A 29 -0.603 -1.196 0.485 1.00 34.45 C ATOM 370 C VAL A 29 0.624 -0.309 0.313 1.00 51.41 C ATOM 371 O VAL A 29 0.532 0.917 0.388 1.00 61.40 O ATOM 372 CB VAL A 29 -1.694 -0.743 -0.503 1.00 33.30 C ATOM 373 CG1 VAL A 29 -2.421 0.482 0.029 1.00 52.41 C ATOM 374 CG2 VAL A 29 -1.090 -0.463 -1.871 1.00 33.32 C ATOM 0 H VAL A 29 -0.895 -0.292 2.355 1.00 71.21 H new ATOM 0 HA VAL A 29 -0.333 -2.230 0.268 1.00 34.45 H new ATOM 0 HB VAL A 29 -2.421 -1.548 -0.610 1.00 33.30 H new ATOM 0 HG11 VAL A 29 -3.188 0.787 -0.683 1.00 52.41 H new ATOM 0 HG12 VAL A 29 -2.887 0.242 0.985 1.00 52.41 H new ATOM 0 HG13 VAL A 29 -1.709 1.296 0.167 1.00 52.41 H new ATOM 0 HG21 VAL A 29 -1.875 -0.144 -2.557 1.00 33.32 H new ATOM 0 HG22 VAL A 29 -0.342 0.325 -1.784 1.00 33.32 H new ATOM 0 HG23 VAL A 29 -0.620 -1.369 -2.254 1.00 33.32 H new