USER MOD reduce.3.24.130724 H: found=0, std=0, add=177, rem=0, adj=5 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 Set 1.1: A 16 THR OG1 : rot 58:sc= 0.993 USER MOD Set 1.2: A 24 HIS : no HD1:sc= -1.8 K(o=-0.81,f=-2.4) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0.0036 USER MOD Single : A 9 THR OG1 : rot -73:sc= 0.33 USER MOD Single : A 11 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 THR OG1 : rot 170:sc= -0.753 USER MOD Single : A 18 SER OG : rot -152:sc= 1.21 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 0.829 -0.512 0.007 1.00 22.11 N ATOM 2 CA CYS A 1 1.921 -0.492 -0.959 1.00 0.53 C ATOM 3 C CYS A 1 1.964 -1.790 -1.759 1.00 22.34 C ATOM 4 O CYS A 1 2.344 -1.799 -2.929 1.00 4.24 O ATOM 5 CB CYS A 1 3.257 -0.275 -0.245 1.00 51.41 C ATOM 6 SG CYS A 1 3.349 1.278 0.704 1.00 64.40 S ATOM 0 HA CYS A 1 1.747 0.333 -1.649 1.00 0.53 H new ATOM 0 HB2 CYS A 1 3.436 -1.112 0.430 1.00 51.41 H new ATOM 0 HB3 CYS A 1 4.058 -0.285 -0.984 1.00 51.41 H new ATOM 11 N GLY A 2 1.571 -2.887 -1.118 1.00 31.11 N ATOM 12 CA GLY A 2 1.572 -4.176 -1.784 1.00 70.24 C ATOM 13 C GLY A 2 2.955 -4.793 -1.851 1.00 71.13 C ATOM 14 O GLY A 2 3.313 -5.421 -2.847 1.00 45.42 O ATOM 0 H GLY A 2 1.252 -2.906 -0.149 1.00 31.11 H new ATOM 0 HA2 GLY A 2 0.900 -4.854 -1.258 1.00 70.24 H new ATOM 0 HA3 GLY A 2 1.180 -4.060 -2.794 1.00 70.24 H new ATOM 18 N GLU A 3 3.734 -4.613 -0.789 1.00 73.11 N ATOM 19 CA GLU A 3 5.086 -5.155 -0.734 1.00 22.34 C ATOM 20 C GLU A 3 5.189 -6.254 0.320 1.00 1.04 C ATOM 21 O GLU A 3 4.202 -6.602 0.970 1.00 25.20 O ATOM 22 CB GLU A 3 6.093 -4.044 -0.428 1.00 32.21 C ATOM 23 CG GLU A 3 6.757 -3.467 -1.667 1.00 1.04 C ATOM 24 CD GLU A 3 5.757 -2.889 -2.649 1.00 41.10 C ATOM 25 OE1 GLU A 3 5.218 -3.659 -3.471 1.00 23.43 O ATOM 26 OE2 GLU A 3 5.513 -1.665 -2.596 1.00 24.15 O ATOM 0 H GLU A 3 3.452 -4.096 0.044 1.00 73.11 H new ATOM 0 HA GLU A 3 5.317 -5.586 -1.708 1.00 22.34 H new ATOM 0 HB2 GLU A 3 5.585 -3.243 0.109 1.00 32.21 H new ATOM 0 HB3 GLU A 3 6.862 -4.436 0.237 1.00 32.21 H new ATOM 0 HG2 GLU A 3 7.459 -2.689 -1.369 1.00 1.04 H new ATOM 0 HG3 GLU A 3 7.336 -4.247 -2.161 1.00 1.04 H new ATOM 33 N THR A 4 6.391 -6.798 0.485 1.00 41.33 N ATOM 34 CA THR A 4 6.624 -7.858 1.457 1.00 10.35 C ATOM 35 C THR A 4 7.444 -7.350 2.638 1.00 31.11 C ATOM 36 O THR A 4 8.248 -6.428 2.498 1.00 14.42 O ATOM 37 CB THR A 4 7.351 -9.056 0.819 1.00 25.02 C ATOM 38 OG1 THR A 4 8.018 -8.643 -0.379 1.00 72.01 O ATOM 39 CG2 THR A 4 6.373 -10.176 0.501 1.00 72.30 C ATOM 0 H THR A 4 7.219 -6.521 -0.043 1.00 41.33 H new ATOM 0 HA THR A 4 5.646 -8.183 1.810 1.00 10.35 H new ATOM 0 HB THR A 4 8.085 -9.429 1.533 1.00 25.02 H new ATOM 0 HG1 THR A 4 8.479 -9.410 -0.778 1.00 72.01 H new ATOM 0 HG21 THR A 4 6.910 -11.011 0.051 1.00 72.30 H new ATOM 0 HG22 THR A 4 5.889 -10.508 1.419 1.00 72.30 H new ATOM 0 HG23 THR A 4 5.618 -9.813 -0.196 1.00 72.30 H new ATOM 47 N CYS A 5 7.237 -7.958 3.801 1.00 31.13 N ATOM 48 CA CYS A 5 7.957 -7.568 5.007 1.00 21.24 C ATOM 49 C CYS A 5 8.130 -8.759 5.946 1.00 2.33 C ATOM 50 O CYS A 5 8.312 -8.591 7.152 1.00 10.13 O ATOM 51 CB CYS A 5 7.215 -6.440 5.727 1.00 22.45 C ATOM 52 SG CYS A 5 8.251 -5.491 6.887 1.00 33.24 S ATOM 0 H CYS A 5 6.576 -8.723 3.934 1.00 31.13 H new ATOM 0 HA CYS A 5 8.945 -7.214 4.712 1.00 21.24 H new ATOM 0 HB2 CYS A 5 6.803 -5.758 4.983 1.00 22.45 H new ATOM 0 HB3 CYS A 5 6.372 -6.864 6.273 1.00 22.45 H new ATOM 57 N VAL A 6 8.073 -9.962 5.384 1.00 14.12 N ATOM 58 CA VAL A 6 8.224 -11.181 6.170 1.00 42.21 C ATOM 59 C VAL A 6 9.485 -11.130 7.025 1.00 3.01 C ATOM 60 O VAL A 6 9.487 -11.569 8.174 1.00 33.13 O ATOM 61 CB VAL A 6 8.279 -12.427 5.267 1.00 64.32 C ATOM 62 CG1 VAL A 6 8.437 -13.687 6.105 1.00 75.24 C ATOM 63 CG2 VAL A 6 7.035 -12.509 4.395 1.00 45.40 C ATOM 0 H VAL A 6 7.923 -10.119 4.387 1.00 14.12 H new ATOM 0 HA VAL A 6 7.351 -11.250 6.819 1.00 42.21 H new ATOM 0 HB VAL A 6 9.147 -12.343 4.614 1.00 64.32 H new ATOM 0 HG11 VAL A 6 8.474 -14.557 5.450 1.00 75.24 H new ATOM 0 HG12 VAL A 6 9.360 -13.627 6.681 1.00 75.24 H new ATOM 0 HG13 VAL A 6 7.590 -13.780 6.785 1.00 75.24 H new ATOM 0 HG21 VAL A 6 7.091 -13.396 3.763 1.00 45.40 H new ATOM 0 HG22 VAL A 6 6.150 -12.570 5.028 1.00 45.40 H new ATOM 0 HG23 VAL A 6 6.971 -11.620 3.767 1.00 45.40 H new ATOM 73 N GLY A 7 10.559 -10.590 6.456 1.00 72.13 N ATOM 74 CA GLY A 7 11.812 -10.491 7.180 1.00 22.23 C ATOM 75 C GLY A 7 11.994 -9.139 7.842 1.00 65.44 C ATOM 76 O GLY A 7 13.115 -8.741 8.158 1.00 33.53 O ATOM 0 H GLY A 7 10.583 -10.219 5.506 1.00 72.13 H new ATOM 0 HA2 GLY A 7 11.852 -11.272 7.939 1.00 22.23 H new ATOM 0 HA3 GLY A 7 12.640 -10.671 6.494 1.00 22.23 H new ATOM 80 N GLY A 8 10.889 -8.430 8.049 1.00 3.15 N ATOM 81 CA GLY A 8 10.954 -7.122 8.674 1.00 2.34 C ATOM 82 C GLY A 8 11.836 -6.156 7.907 1.00 15.15 C ATOM 83 O GLY A 8 12.286 -5.148 8.452 1.00 4.42 O ATOM 0 H GLY A 8 9.950 -8.738 7.795 1.00 3.15 H new ATOM 0 HA2 GLY A 8 9.948 -6.709 8.750 1.00 2.34 H new ATOM 0 HA3 GLY A 8 11.333 -7.227 9.690 1.00 2.34 H new ATOM 87 N THR A 9 12.084 -6.464 6.638 1.00 24.24 N ATOM 88 CA THR A 9 12.920 -5.618 5.796 1.00 0.10 C ATOM 89 C THR A 9 12.103 -4.975 4.681 1.00 5.40 C ATOM 90 O THR A 9 12.113 -5.441 3.542 1.00 63.54 O ATOM 91 CB THR A 9 14.080 -6.417 5.172 1.00 11.31 C ATOM 92 OG1 THR A 9 14.724 -5.635 4.160 1.00 71.44 O ATOM 93 CG2 THR A 9 13.577 -7.720 4.571 1.00 62.43 C ATOM 0 H THR A 9 11.718 -7.293 6.171 1.00 24.24 H new ATOM 0 HA THR A 9 13.330 -4.839 6.439 1.00 0.10 H new ATOM 0 HB THR A 9 14.796 -6.652 5.959 1.00 11.31 H new ATOM 0 HG1 THR A 9 14.149 -5.589 3.367 1.00 71.44 H new ATOM 0 HG21 THR A 9 14.414 -8.267 4.136 1.00 62.43 H new ATOM 0 HG22 THR A 9 13.113 -8.325 5.350 1.00 62.43 H new ATOM 0 HG23 THR A 9 12.843 -7.503 3.795 1.00 62.43 H new ATOM 101 N CYS A 10 11.397 -3.900 5.016 1.00 43.13 N ATOM 102 CA CYS A 10 10.575 -3.191 4.043 1.00 73.33 C ATOM 103 C CYS A 10 10.477 -1.709 4.390 1.00 41.40 C ATOM 104 O CYS A 10 9.387 -1.183 4.610 1.00 50.32 O ATOM 105 CB CYS A 10 9.175 -3.806 3.983 1.00 12.34 C ATOM 106 SG CYS A 10 8.149 -3.188 2.610 1.00 25.50 S ATOM 0 H CYS A 10 11.378 -3.501 5.954 1.00 43.13 H new ATOM 0 HA CYS A 10 11.049 -3.286 3.066 1.00 73.33 H new ATOM 0 HB2 CYS A 10 9.269 -4.888 3.894 1.00 12.34 H new ATOM 0 HB3 CYS A 10 8.662 -3.607 4.924 1.00 12.34 H new ATOM 111 N ASN A 11 11.625 -1.041 4.437 1.00 43.31 N ATOM 112 CA ASN A 11 11.670 0.381 4.758 1.00 53.35 C ATOM 113 C ASN A 11 11.570 1.228 3.492 1.00 31.30 C ATOM 114 O ASN A 11 12.381 1.092 2.575 1.00 13.50 O ATOM 115 CB ASN A 11 12.960 0.716 5.508 1.00 44.11 C ATOM 116 CG ASN A 11 12.873 0.386 6.985 1.00 35.23 C ATOM 117 OD1 ASN A 11 12.516 1.235 7.802 1.00 33.24 O ATOM 118 ND2 ASN A 11 13.199 -0.853 7.335 1.00 72.11 N ATOM 0 H ASN A 11 12.537 -1.462 4.257 1.00 43.31 H new ATOM 0 HA ASN A 11 10.817 0.611 5.396 1.00 53.35 H new ATOM 0 HB2 ASN A 11 13.789 0.165 5.064 1.00 44.11 H new ATOM 0 HB3 ASN A 11 13.182 1.776 5.388 1.00 44.11 H new ATOM 0 HD21 ASN A 11 13.159 -1.133 8.315 1.00 72.11 H new ATOM 0 HD22 ASN A 11 13.489 -1.524 6.624 1.00 72.11 H new ATOM 125 N THR A 12 10.570 2.102 3.449 1.00 55.31 N ATOM 126 CA THR A 12 10.363 2.971 2.297 1.00 74.52 C ATOM 127 C THR A 12 9.799 4.322 2.721 1.00 43.01 C ATOM 128 O THR A 12 9.075 4.437 3.710 1.00 54.04 O ATOM 129 CB THR A 12 9.408 2.328 1.273 1.00 32.42 C ATOM 130 OG1 THR A 12 8.846 1.127 1.814 1.00 32.13 O ATOM 131 CG2 THR A 12 10.138 2.012 -0.024 1.00 14.42 C ATOM 0 H THR A 12 9.890 2.227 4.199 1.00 55.31 H new ATOM 0 HA THR A 12 11.338 3.117 1.833 1.00 74.52 H new ATOM 0 HB THR A 12 8.609 3.038 1.059 1.00 32.42 H new ATOM 0 HG1 THR A 12 8.124 0.812 1.231 1.00 32.13 H new ATOM 0 HG21 THR A 12 9.443 1.559 -0.731 1.00 14.42 H new ATOM 0 HG22 THR A 12 10.540 2.932 -0.449 1.00 14.42 H new ATOM 0 HG23 THR A 12 10.954 1.319 0.178 1.00 14.42 H new ATOM 139 N PRO A 13 10.138 5.371 1.957 1.00 51.20 N ATOM 140 CA PRO A 13 9.675 6.734 2.234 1.00 1.31 C ATOM 141 C PRO A 13 8.182 6.903 1.976 1.00 52.33 C ATOM 142 O PRO A 13 7.760 7.130 0.843 1.00 73.34 O ATOM 143 CB PRO A 13 10.487 7.590 1.258 1.00 32.31 C ATOM 144 CG PRO A 13 10.831 6.666 0.141 1.00 3.20 C ATOM 145 CD PRO A 13 10.998 5.308 0.763 1.00 20.45 C ATOM 0 HA PRO A 13 9.815 7.007 3.280 1.00 1.31 H new ATOM 0 HB2 PRO A 13 9.908 8.443 0.903 1.00 32.31 H new ATOM 0 HB3 PRO A 13 11.384 7.989 1.732 1.00 32.31 H new ATOM 0 HG2 PRO A 13 10.044 6.656 -0.613 1.00 3.20 H new ATOM 0 HG3 PRO A 13 11.747 6.982 -0.358 1.00 3.20 H new ATOM 0 HD2 PRO A 13 10.686 4.514 0.084 1.00 20.45 H new ATOM 0 HD3 PRO A 13 12.037 5.112 1.026 1.00 20.45 H new ATOM 153 N GLY A 14 7.386 6.792 3.035 1.00 1.02 N ATOM 154 CA GLY A 14 5.948 6.936 2.901 1.00 22.24 C ATOM 155 C GLY A 14 5.220 5.612 3.019 1.00 72.34 C ATOM 156 O GLY A 14 4.003 5.546 2.842 1.00 12.24 O ATOM 0 H GLY A 14 7.711 6.605 3.983 1.00 1.02 H new ATOM 0 HA2 GLY A 14 5.581 7.619 3.668 1.00 22.24 H new ATOM 0 HA3 GLY A 14 5.719 7.388 1.936 1.00 22.24 H new ATOM 160 N CYS A 15 5.965 4.552 3.315 1.00 1.44 N ATOM 161 CA CYS A 15 5.384 3.222 3.454 1.00 41.51 C ATOM 162 C CYS A 15 5.803 2.580 4.773 1.00 2.53 C ATOM 163 O CYS A 15 6.926 2.773 5.242 1.00 72.30 O ATOM 164 CB CYS A 15 5.809 2.333 2.284 1.00 50.13 C ATOM 165 SG CYS A 15 4.785 0.842 2.073 1.00 35.53 S ATOM 0 H CYS A 15 6.973 4.589 3.463 1.00 1.44 H new ATOM 0 HA CYS A 15 4.299 3.324 3.449 1.00 41.51 H new ATOM 0 HB2 CYS A 15 5.773 2.918 1.365 1.00 50.13 H new ATOM 0 HB3 CYS A 15 6.846 2.031 2.429 1.00 50.13 H new ATOM 170 N THR A 16 4.893 1.816 5.369 1.00 71.04 N ATOM 171 CA THR A 16 5.167 1.146 6.634 1.00 54.23 C ATOM 172 C THR A 16 5.222 -0.367 6.454 1.00 12.43 C ATOM 173 O THR A 16 5.005 -0.880 5.356 1.00 21.22 O ATOM 174 CB THR A 16 4.101 1.488 7.692 1.00 32.42 C ATOM 175 OG1 THR A 16 3.005 2.176 7.080 1.00 52.15 O ATOM 176 CG2 THR A 16 4.693 2.349 8.798 1.00 73.51 C ATOM 0 H THR A 16 3.959 1.646 4.996 1.00 71.04 H new ATOM 0 HA THR A 16 6.138 1.503 6.978 1.00 54.23 H new ATOM 0 HB THR A 16 3.744 0.556 8.130 1.00 32.42 H new ATOM 0 HG1 THR A 16 2.624 1.618 6.370 1.00 52.15 H new ATOM 0 HG21 THR A 16 3.922 2.578 9.533 1.00 73.51 H new ATOM 0 HG22 THR A 16 5.507 1.810 9.282 1.00 73.51 H new ATOM 0 HG23 THR A 16 5.075 3.277 8.372 1.00 73.51 H new ATOM 184 N CYS A 17 5.512 -1.076 7.539 1.00 24.24 N ATOM 185 CA CYS A 17 5.596 -2.531 7.503 1.00 71.25 C ATOM 186 C CYS A 17 4.335 -3.163 8.085 1.00 72.45 C ATOM 187 O CYS A 17 3.753 -2.647 9.039 1.00 72.44 O ATOM 188 CB CYS A 17 6.825 -3.012 8.277 1.00 73.22 C ATOM 189 SG CYS A 17 7.018 -4.823 8.315 1.00 73.34 S ATOM 0 H CYS A 17 5.693 -0.666 8.455 1.00 24.24 H new ATOM 0 HA CYS A 17 5.688 -2.839 6.461 1.00 71.25 H new ATOM 0 HB2 CYS A 17 7.717 -2.572 7.831 1.00 73.22 H new ATOM 0 HB3 CYS A 17 6.764 -2.642 9.301 1.00 73.22 H new ATOM 194 N SER A 18 3.919 -4.284 7.503 1.00 12.01 N ATOM 195 CA SER A 18 2.725 -4.985 7.961 1.00 22.21 C ATOM 196 C SER A 18 2.930 -6.496 7.910 1.00 34.31 C ATOM 197 O SER A 18 2.108 -7.226 7.356 1.00 60.23 O ATOM 198 CB SER A 18 1.518 -4.593 7.106 1.00 22.35 C ATOM 199 OG SER A 18 1.267 -3.201 7.186 1.00 2.05 O ATOM 0 H SER A 18 4.391 -4.726 6.714 1.00 12.01 H new ATOM 0 HA SER A 18 2.538 -4.696 8.995 1.00 22.21 H new ATOM 0 HB2 SER A 18 1.697 -4.874 6.068 1.00 22.35 H new ATOM 0 HB3 SER A 18 0.638 -5.144 7.439 1.00 22.35 H new ATOM 0 HG SER A 18 0.314 -3.031 7.030 1.00 2.05 H new ATOM 205 N TRP A 19 4.031 -6.958 8.492 1.00 15.52 N ATOM 206 CA TRP A 19 4.344 -8.382 8.514 1.00 42.24 C ATOM 207 C TRP A 19 3.074 -9.217 8.625 1.00 73.45 C ATOM 208 O TRP A 19 2.150 -8.890 9.371 1.00 65.45 O ATOM 209 CB TRP A 19 5.283 -8.701 9.678 1.00 14.15 C ATOM 210 CG TRP A 19 5.774 -10.117 9.675 1.00 42.24 C ATOM 211 CD1 TRP A 19 7.003 -10.557 9.272 1.00 53.34 C ATOM 212 CD2 TRP A 19 5.047 -11.278 10.091 1.00 10.54 C ATOM 213 NE1 TRP A 19 7.083 -11.921 9.413 1.00 71.22 N ATOM 214 CE2 TRP A 19 5.897 -12.387 9.915 1.00 74.14 C ATOM 215 CE3 TRP A 19 3.762 -11.487 10.599 1.00 71.45 C ATOM 216 CZ2 TRP A 19 5.500 -13.685 10.226 1.00 1.12 C ATOM 217 CZ3 TRP A 19 3.370 -12.776 10.907 1.00 32.10 C ATOM 218 CH2 TRP A 19 4.237 -13.861 10.721 1.00 75.30 C ATOM 0 H TRP A 19 4.722 -6.367 8.955 1.00 15.52 H new ATOM 0 HA TRP A 19 4.841 -8.634 7.577 1.00 42.24 H new ATOM 0 HB2 TRP A 19 6.139 -8.027 9.640 1.00 14.15 H new ATOM 0 HB3 TRP A 19 4.765 -8.506 10.617 1.00 14.15 H new ATOM 0 HD1 TRP A 19 7.795 -9.925 8.898 1.00 53.34 H new ATOM 0 HE1 TRP A 19 7.894 -12.494 9.181 1.00 71.22 H new ATOM 0 HE3 TRP A 19 3.088 -10.657 10.748 1.00 71.45 H new ATOM 0 HZ2 TRP A 19 6.166 -14.523 10.082 1.00 1.12 H new ATOM 0 HZ3 TRP A 19 2.378 -12.950 11.298 1.00 32.10 H new ATOM 0 HH2 TRP A 19 3.901 -14.856 10.973 1.00 75.30 H new ATOM 229 N PRO A 20 3.023 -10.322 7.866 1.00 33.51 N ATOM 230 CA PRO A 20 4.115 -10.721 6.974 1.00 63.41 C ATOM 231 C PRO A 20 4.256 -9.788 5.777 1.00 43.34 C ATOM 232 O PRO A 20 5.367 -9.491 5.336 1.00 54.25 O ATOM 233 CB PRO A 20 3.704 -12.122 6.514 1.00 22.41 C ATOM 234 CG PRO A 20 2.220 -12.143 6.642 1.00 1.23 C ATOM 235 CD PRO A 20 1.894 -11.267 7.821 1.00 62.43 C ATOM 0 HA PRO A 20 5.082 -10.689 7.475 1.00 63.41 H new ATOM 0 HB2 PRO A 20 4.015 -12.308 5.486 1.00 22.41 H new ATOM 0 HB3 PRO A 20 4.165 -12.893 7.131 1.00 22.41 H new ATOM 0 HG2 PRO A 20 1.745 -11.770 5.735 1.00 1.23 H new ATOM 0 HG3 PRO A 20 1.856 -13.159 6.798 1.00 1.23 H new ATOM 0 HD2 PRO A 20 0.943 -10.751 7.688 1.00 62.43 H new ATOM 0 HD3 PRO A 20 1.817 -11.845 8.742 1.00 62.43 H new ATOM 243 N VAL A 21 3.124 -9.327 5.255 1.00 71.14 N ATOM 244 CA VAL A 21 3.122 -8.425 4.109 1.00 75.42 C ATOM 245 C VAL A 21 3.688 -7.060 4.483 1.00 65.44 C ATOM 246 O VAL A 21 4.232 -6.879 5.572 1.00 1.24 O ATOM 247 CB VAL A 21 1.701 -8.241 3.542 1.00 21.43 C ATOM 248 CG1 VAL A 21 1.069 -9.591 3.237 1.00 40.23 C ATOM 249 CG2 VAL A 21 0.840 -7.447 4.513 1.00 74.43 C ATOM 0 H VAL A 21 2.196 -9.563 5.607 1.00 71.14 H new ATOM 0 HA VAL A 21 3.754 -8.881 3.347 1.00 75.42 H new ATOM 0 HB VAL A 21 1.769 -7.680 2.610 1.00 21.43 H new ATOM 0 HG11 VAL A 21 0.066 -9.441 2.838 1.00 40.23 H new ATOM 0 HG12 VAL A 21 1.677 -10.120 2.503 1.00 40.23 H new ATOM 0 HG13 VAL A 21 1.011 -10.181 4.152 1.00 40.23 H new ATOM 0 HG21 VAL A 21 -0.160 -7.326 4.097 1.00 74.43 H new ATOM 0 HG22 VAL A 21 0.777 -7.979 5.462 1.00 74.43 H new ATOM 0 HG23 VAL A 21 1.286 -6.466 4.676 1.00 74.43 H new ATOM 259 N CYS A 22 3.558 -6.102 3.571 1.00 12.05 N ATOM 260 CA CYS A 22 4.057 -4.752 3.804 1.00 74.00 C ATOM 261 C CYS A 22 3.030 -3.710 3.368 1.00 23.30 C ATOM 262 O CYS A 22 2.165 -3.985 2.538 1.00 62.33 O ATOM 263 CB CYS A 22 5.371 -4.535 3.052 1.00 41.13 C ATOM 264 SG CYS A 22 6.292 -3.054 3.577 1.00 5.20 S ATOM 0 H CYS A 22 3.111 -6.236 2.664 1.00 12.05 H new ATOM 0 HA CYS A 22 4.235 -4.636 4.873 1.00 74.00 H new ATOM 0 HB2 CYS A 22 6.005 -5.411 3.189 1.00 41.13 H new ATOM 0 HB3 CYS A 22 5.159 -4.459 1.986 1.00 41.13 H new ATOM 269 N GLY A 23 3.134 -2.512 3.935 1.00 51.11 N ATOM 270 CA GLY A 23 2.209 -1.447 3.593 1.00 43.04 C ATOM 271 C GLY A 23 1.850 -0.585 4.787 1.00 45.24 C ATOM 272 O GLY A 23 2.666 0.210 5.255 1.00 0.21 O ATOM 0 H GLY A 23 3.842 -2.260 4.625 1.00 51.11 H new ATOM 0 HA2 GLY A 23 2.651 -0.822 2.817 1.00 43.04 H new ATOM 0 HA3 GLY A 23 1.300 -1.880 3.175 1.00 43.04 H new ATOM 276 N HIS A 24 0.626 -0.740 5.280 1.00 11.10 N ATOM 277 CA HIS A 24 0.160 0.032 6.427 1.00 43.24 C ATOM 278 C HIS A 24 -0.824 -0.779 7.264 1.00 4.03 C ATOM 279 O HIS A 24 -1.012 -1.974 7.035 1.00 54.22 O ATOM 280 CB HIS A 24 -0.499 1.331 5.960 1.00 24.32 C ATOM 281 CG HIS A 24 0.299 2.071 4.930 1.00 34.54 C ATOM 282 ND1 HIS A 24 1.114 3.140 5.235 1.00 14.23 N ATOM 283 CD2 HIS A 24 0.404 1.888 3.593 1.00 12.43 C ATOM 284 CE1 HIS A 24 1.684 3.585 4.130 1.00 3.11 C ATOM 285 NE2 HIS A 24 1.271 2.842 3.119 1.00 14.24 N ATOM 0 H HIS A 24 -0.061 -1.393 4.904 1.00 11.10 H new ATOM 0 HA HIS A 24 1.024 0.274 7.047 1.00 43.24 H new ATOM 0 HB2 HIS A 24 -1.483 1.103 5.550 1.00 24.32 H new ATOM 0 HB3 HIS A 24 -0.655 1.980 6.822 1.00 24.32 H new ATOM 0 HD2 HIS A 24 -0.100 1.133 3.008 1.00 12.43 H new ATOM 0 HE1 HIS A 24 2.371 4.416 4.064 1.00 3.11 H new ATOM 0 HE2 HIS A 24 1.550 2.958 2.145 1.00 14.24 H new ATOM 293 N PHE A 25 -1.447 -0.122 8.237 1.00 74.14 N ATOM 294 CA PHE A 25 -2.411 -0.783 9.110 1.00 45.32 C ATOM 295 C PHE A 25 -3.829 -0.301 8.818 1.00 3.14 C ATOM 296 O PHE A 25 -4.788 -1.066 8.916 1.00 70.33 O ATOM 297 CB PHE A 25 -2.063 -0.522 10.577 1.00 21.50 C ATOM 298 CG PHE A 25 -0.712 0.104 10.771 1.00 64.21 C ATOM 299 CD1 PHE A 25 0.418 -0.685 10.918 1.00 72.23 C ATOM 300 CD2 PHE A 25 -0.571 1.482 10.807 1.00 62.21 C ATOM 301 CE1 PHE A 25 1.663 -0.112 11.096 1.00 71.10 C ATOM 302 CE2 PHE A 25 0.672 2.061 10.984 1.00 34.43 C ATOM 303 CZ PHE A 25 1.790 1.263 11.130 1.00 33.33 C ATOM 0 H PHE A 25 -1.302 0.867 8.441 1.00 74.14 H new ATOM 0 HA PHE A 25 -2.364 -1.855 8.917 1.00 45.32 H new ATOM 0 HB2 PHE A 25 -2.822 0.129 11.012 1.00 21.50 H new ATOM 0 HB3 PHE A 25 -2.100 -1.464 11.124 1.00 21.50 H new ATOM 0 HD1 PHE A 25 0.324 -1.761 10.893 1.00 72.23 H new ATOM 0 HD2 PHE A 25 -1.442 2.111 10.696 1.00 62.21 H new ATOM 0 HE1 PHE A 25 2.535 -0.739 11.208 1.00 71.10 H new ATOM 0 HE2 PHE A 25 0.769 3.136 11.008 1.00 34.43 H new ATOM 0 HZ PHE A 25 2.762 1.713 11.270 1.00 33.33 H new ATOM 313 N ARG A 26 -3.953 0.973 8.461 1.00 3.21 N ATOM 314 CA ARG A 26 -5.253 1.558 8.157 1.00 1.52 C ATOM 315 C ARG A 26 -5.755 1.089 6.795 1.00 52.42 C ATOM 316 O ARG A 26 -6.887 0.624 6.667 1.00 74.34 O ATOM 317 CB ARG A 26 -5.167 3.086 8.183 1.00 71.42 C ATOM 318 CG ARG A 26 -6.143 3.734 9.150 1.00 14.35 C ATOM 319 CD ARG A 26 -6.532 5.132 8.696 1.00 13.40 C ATOM 320 NE ARG A 26 -5.900 6.168 9.509 1.00 62.22 N ATOM 321 CZ ARG A 26 -5.776 7.432 9.122 1.00 42.52 C ATOM 322 NH1 ARG A 26 -6.239 7.816 7.940 1.00 10.12 N ATOM 323 NH2 ARG A 26 -5.188 8.317 9.918 1.00 60.43 N ATOM 0 H ARG A 26 -3.169 1.620 8.375 1.00 3.21 H new ATOM 0 HA ARG A 26 -5.959 1.228 8.919 1.00 1.52 H new ATOM 0 HB2 ARG A 26 -4.153 3.380 8.452 1.00 71.42 H new ATOM 0 HB3 ARG A 26 -5.354 3.469 7.180 1.00 71.42 H new ATOM 0 HG2 ARG A 26 -7.037 3.116 9.235 1.00 14.35 H new ATOM 0 HG3 ARG A 26 -5.695 3.784 10.142 1.00 14.35 H new ATOM 0 HD2 ARG A 26 -6.247 5.266 7.652 1.00 13.40 H new ATOM 0 HD3 ARG A 26 -7.615 5.241 8.748 1.00 13.40 H new ATOM 0 HE ARG A 26 -5.534 5.906 10.424 1.00 62.22 H new ATOM 0 HH11 ARG A 26 -6.692 7.140 7.325 1.00 10.12 H new ATOM 0 HH12 ARG A 26 -6.142 8.788 7.646 1.00 10.12 H new ATOM 0 HH21 ARG A 26 -4.831 8.026 10.828 1.00 60.43 H new ATOM 0 HH22 ARG A 26 -5.093 9.288 9.619 1.00 60.43 H new ATOM 337 N TRP A 27 -4.906 1.216 5.782 1.00 51.24 N ATOM 338 CA TRP A 27 -5.264 0.806 4.429 1.00 72.34 C ATOM 339 C TRP A 27 -4.805 -0.622 4.153 1.00 2.23 C ATOM 340 O TRP A 27 -5.621 -1.533 4.023 1.00 15.41 O ATOM 341 CB TRP A 27 -4.648 1.760 3.404 1.00 23.42 C ATOM 342 CG TRP A 27 -4.847 3.206 3.744 1.00 24.31 C ATOM 343 CD1 TRP A 27 -6.033 3.832 4.001 1.00 71.45 C ATOM 344 CD2 TRP A 27 -3.829 4.206 3.863 1.00 52.04 C ATOM 345 NE1 TRP A 27 -5.814 5.161 4.271 1.00 34.12 N ATOM 346 CE2 TRP A 27 -4.471 5.416 4.194 1.00 63.42 C ATOM 347 CE3 TRP A 27 -2.439 4.197 3.723 1.00 2.42 C ATOM 348 CZ2 TRP A 27 -3.768 6.602 4.386 1.00 51.22 C ATOM 349 CZ3 TRP A 27 -1.743 5.376 3.914 1.00 61.03 C ATOM 350 CH2 TRP A 27 -2.408 6.565 4.243 1.00 63.21 C ATOM 0 H TRP A 27 -3.965 1.599 5.872 1.00 51.24 H new ATOM 0 HA TRP A 27 -6.350 0.842 4.341 1.00 72.34 H new ATOM 0 HB2 TRP A 27 -3.580 1.556 3.325 1.00 23.42 H new ATOM 0 HB3 TRP A 27 -5.084 1.561 2.425 1.00 23.42 H new ATOM 0 HD1 TRP A 27 -7.001 3.353 3.993 1.00 71.45 H new ATOM 0 HE1 TRP A 27 -6.535 5.847 4.493 1.00 34.12 H new ATOM 0 HE3 TRP A 27 -1.918 3.286 3.470 1.00 2.42 H new ATOM 0 HZ2 TRP A 27 -4.278 7.519 4.639 1.00 51.22 H new ATOM 0 HZ3 TRP A 27 -0.668 5.381 3.808 1.00 61.03 H new ATOM 0 HH2 TRP A 27 -1.836 7.470 4.386 1.00 63.21 H new ATOM 361 N GLY A 28 -3.491 -0.810 4.066 1.00 74.02 N ATOM 362 CA GLY A 28 -2.947 -2.130 3.806 1.00 2.04 C ATOM 363 C GLY A 28 -2.446 -2.281 2.384 1.00 62.22 C ATOM 364 O GLY A 28 -2.589 -3.343 1.777 1.00 44.20 O ATOM 0 H GLY A 28 -2.795 -0.072 4.171 1.00 74.02 H new ATOM 0 HA2 GLY A 28 -2.128 -2.325 4.499 1.00 2.04 H new ATOM 0 HA3 GLY A 28 -3.714 -2.880 3.999 1.00 2.04 H new ATOM 368 N VAL A 29 -1.858 -1.216 1.849 1.00 40.34 N ATOM 369 CA VAL A 29 -1.335 -1.234 0.488 1.00 64.21 C ATOM 370 C VAL A 29 -0.097 -0.353 0.363 1.00 25.34 C ATOM 371 O VAL A 29 -0.184 0.872 0.435 1.00 54.44 O ATOM 372 CB VAL A 29 -2.392 -0.761 -0.527 1.00 12.32 C ATOM 373 CG1 VAL A 29 -1.842 -0.829 -1.943 1.00 61.11 C ATOM 374 CG2 VAL A 29 -3.661 -1.589 -0.399 1.00 35.45 C ATOM 0 H VAL A 29 -1.732 -0.329 2.337 1.00 40.34 H new ATOM 0 HA VAL A 29 -1.067 -2.267 0.267 1.00 64.21 H new ATOM 0 HB VAL A 29 -2.640 0.278 -0.309 1.00 12.32 H new ATOM 0 HG11 VAL A 29 -2.604 -0.491 -2.646 1.00 61.11 H new ATOM 0 HG12 VAL A 29 -0.964 -0.188 -2.023 1.00 61.11 H new ATOM 0 HG13 VAL A 29 -1.564 -1.857 -2.176 1.00 61.11 H new ATOM 0 HG21 VAL A 29 -4.397 -1.241 -1.124 1.00 35.45 H new ATOM 0 HG22 VAL A 29 -3.432 -2.638 -0.589 1.00 35.45 H new ATOM 0 HG23 VAL A 29 -4.065 -1.483 0.608 1.00 35.45 H new TER 384 VAL A 29