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 80:sc= 0.0257 USER MOD Set 1.2: A 24 HIS : no HD1:sc= -1.89 K(o=-1.9,f=-1.3) USER MOD Single : A 4 THR OG1 : rot 41:sc= -0.135 USER MOD Single : A 9 THR OG1 : rot -69:sc= 0.643 USER MOD Single : A 11 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 THR OG1 : rot 180:sc=-0.00361 USER MOD Single : A 18 SER OG : rot -173:sc= 0.985 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 1.452 -0.635 -0.463 1.00 45.24 N ATOM 2 CA CYS A 1 2.596 -0.360 -1.324 1.00 64.05 C ATOM 3 C CYS A 1 2.779 -1.469 -2.357 1.00 12.21 C ATOM 4 O CYS A 1 3.254 -1.227 -3.466 1.00 34.12 O ATOM 5 CB CYS A 1 3.868 -0.214 -0.487 1.00 3.31 C ATOM 6 SG CYS A 1 4.596 1.456 -0.526 1.00 22.22 S ATOM 0 HA CYS A 1 2.406 0.575 -1.850 1.00 64.05 H new ATOM 0 HB2 CYS A 1 3.642 -0.476 0.547 1.00 3.31 H new ATOM 0 HB3 CYS A 1 4.609 -0.930 -0.843 1.00 3.31 H new ATOM 11 N GLY A 2 2.397 -2.687 -1.983 1.00 44.42 N ATOM 12 CA GLY A 2 2.526 -3.814 -2.887 1.00 65.43 C ATOM 13 C GLY A 2 3.737 -4.672 -2.576 1.00 0.24 C ATOM 14 O GLY A 2 4.397 -5.177 -3.483 1.00 22.13 O ATOM 0 H GLY A 2 2.001 -2.912 -1.071 1.00 44.42 H new ATOM 0 HA2 GLY A 2 1.626 -4.427 -2.830 1.00 65.43 H new ATOM 0 HA3 GLY A 2 2.597 -3.448 -3.911 1.00 65.43 H new ATOM 18 N GLU A 3 4.030 -4.835 -1.289 1.00 54.41 N ATOM 19 CA GLU A 3 5.171 -5.635 -0.861 1.00 41.13 C ATOM 20 C GLU A 3 4.874 -6.346 0.456 1.00 41.31 C ATOM 21 O GLU A 3 3.850 -6.097 1.093 1.00 54.25 O ATOM 22 CB GLU A 3 6.412 -4.753 -0.709 1.00 1.10 C ATOM 23 CG GLU A 3 6.097 -3.323 -0.302 1.00 33.40 C ATOM 24 CD GLU A 3 7.318 -2.575 0.195 1.00 65.30 C ATOM 25 OE1 GLU A 3 8.447 -3.003 -0.126 1.00 71.45 O ATOM 26 OE2 GLU A 3 7.147 -1.563 0.905 1.00 53.40 O ATOM 0 H GLU A 3 3.493 -4.424 -0.526 1.00 54.41 H new ATOM 0 HA GLU A 3 5.361 -6.388 -1.625 1.00 41.13 H new ATOM 0 HB2 GLU A 3 7.073 -5.196 0.035 1.00 1.10 H new ATOM 0 HB3 GLU A 3 6.957 -4.741 -1.653 1.00 1.10 H new ATOM 0 HG2 GLU A 3 5.672 -2.792 -1.154 1.00 33.40 H new ATOM 0 HG3 GLU A 3 5.337 -3.331 0.480 1.00 33.40 H new ATOM 33 N THR A 4 5.778 -7.233 0.860 1.00 72.45 N ATOM 34 CA THR A 4 5.613 -7.982 2.099 1.00 61.20 C ATOM 35 C THR A 4 6.907 -8.002 2.905 1.00 14.14 C ATOM 36 O THR A 4 7.954 -8.416 2.408 1.00 42.10 O ATOM 37 CB THR A 4 5.170 -9.432 1.825 1.00 43.10 C ATOM 38 OG1 THR A 4 5.423 -10.247 2.975 1.00 63.03 O ATOM 39 CG2 THR A 4 5.903 -10.003 0.621 1.00 63.24 C ATOM 0 H THR A 4 6.632 -7.450 0.347 1.00 72.45 H new ATOM 0 HA THR A 4 4.837 -7.476 2.673 1.00 61.20 H new ATOM 0 HB THR A 4 4.101 -9.428 1.611 1.00 43.10 H new ATOM 0 HG1 THR A 4 5.185 -9.751 3.786 1.00 63.03 H new ATOM 0 HG21 THR A 4 5.574 -11.027 0.447 1.00 63.24 H new ATOM 0 HG22 THR A 4 5.685 -9.397 -0.259 1.00 63.24 H new ATOM 0 HG23 THR A 4 6.976 -9.994 0.811 1.00 63.24 H new ATOM 47 N CYS A 5 6.827 -7.553 4.153 1.00 2.54 N ATOM 48 CA CYS A 5 7.992 -7.518 5.030 1.00 74.50 C ATOM 49 C CYS A 5 8.119 -8.820 5.816 1.00 34.14 C ATOM 50 O CYS A 5 8.243 -8.809 7.041 1.00 2.41 O ATOM 51 CB CYS A 5 7.896 -6.335 5.994 1.00 13.52 C ATOM 52 SG CYS A 5 7.958 -4.706 5.180 1.00 3.14 S ATOM 0 H CYS A 5 5.967 -7.208 4.580 1.00 2.54 H new ATOM 0 HA CYS A 5 8.880 -7.400 4.409 1.00 74.50 H new ATOM 0 HB2 CYS A 5 6.966 -6.413 6.557 1.00 13.52 H new ATOM 0 HB3 CYS A 5 8.711 -6.400 6.715 1.00 13.52 H new ATOM 57 N VAL A 6 8.086 -9.941 5.103 1.00 23.42 N ATOM 58 CA VAL A 6 8.199 -11.252 5.733 1.00 2.51 C ATOM 59 C VAL A 6 9.331 -11.275 6.754 1.00 0.32 C ATOM 60 O VAL A 6 9.176 -11.797 7.857 1.00 73.30 O ATOM 61 CB VAL A 6 8.442 -12.357 4.689 1.00 71.32 C ATOM 62 CG1 VAL A 6 8.560 -13.714 5.366 1.00 60.55 C ATOM 63 CG2 VAL A 6 7.328 -12.364 3.652 1.00 24.43 C ATOM 0 H VAL A 6 7.982 -9.968 4.089 1.00 23.42 H new ATOM 0 HA VAL A 6 7.253 -11.443 6.239 1.00 2.51 H new ATOM 0 HB VAL A 6 9.382 -12.150 4.178 1.00 71.32 H new ATOM 0 HG11 VAL A 6 8.732 -14.483 4.613 1.00 60.55 H new ATOM 0 HG12 VAL A 6 9.395 -13.700 6.067 1.00 60.55 H new ATOM 0 HG13 VAL A 6 7.638 -13.933 5.905 1.00 60.55 H new ATOM 0 HG21 VAL A 6 7.516 -13.151 2.922 1.00 24.43 H new ATOM 0 HG22 VAL A 6 6.373 -12.547 4.145 1.00 24.43 H new ATOM 0 HG23 VAL A 6 7.296 -11.399 3.146 1.00 24.43 H new ATOM 73 N GLY A 7 10.472 -10.703 6.379 1.00 75.44 N ATOM 74 CA GLY A 7 11.614 -10.669 7.273 1.00 13.12 C ATOM 75 C GLY A 7 11.867 -9.285 7.837 1.00 13.13 C ATOM 76 O GLY A 7 12.958 -8.996 8.325 1.00 4.31 O ATOM 0 H GLY A 7 10.625 -10.263 5.472 1.00 75.44 H new ATOM 0 HA2 GLY A 7 11.450 -11.368 8.093 1.00 13.12 H new ATOM 0 HA3 GLY A 7 12.501 -11.008 6.738 1.00 13.12 H new ATOM 80 N GLY A 8 10.854 -8.425 7.769 1.00 24.43 N ATOM 81 CA GLY A 8 10.993 -7.074 8.279 1.00 3.13 C ATOM 82 C GLY A 8 12.037 -6.274 7.525 1.00 21.13 C ATOM 83 O GLY A 8 12.957 -5.717 8.125 1.00 21.13 O ATOM 0 H GLY A 8 9.940 -8.641 7.370 1.00 24.43 H new ATOM 0 HA2 GLY A 8 10.032 -6.564 8.214 1.00 3.13 H new ATOM 0 HA3 GLY A 8 11.262 -7.113 9.334 1.00 3.13 H new ATOM 87 N THR A 9 11.897 -6.217 6.204 1.00 32.25 N ATOM 88 CA THR A 9 12.836 -5.482 5.367 1.00 23.50 C ATOM 89 C THR A 9 12.151 -4.939 4.118 1.00 24.42 C ATOM 90 O THR A 9 12.365 -5.439 3.013 1.00 31.43 O ATOM 91 CB THR A 9 14.023 -6.368 4.944 1.00 61.43 C ATOM 92 OG1 THR A 9 14.800 -5.701 3.943 1.00 62.10 O ATOM 93 CG2 THR A 9 13.536 -7.706 4.406 1.00 13.54 C ATOM 0 H THR A 9 11.142 -6.672 5.691 1.00 32.25 H new ATOM 0 HA THR A 9 13.208 -4.650 5.965 1.00 23.50 H new ATOM 0 HB THR A 9 14.642 -6.551 5.822 1.00 61.43 H new ATOM 0 HG1 THR A 9 14.285 -5.646 3.111 1.00 62.10 H new ATOM 0 HG21 THR A 9 14.392 -8.314 4.114 1.00 13.54 H new ATOM 0 HG22 THR A 9 12.970 -8.225 5.179 1.00 13.54 H new ATOM 0 HG23 THR A 9 12.897 -7.539 3.539 1.00 13.54 H new ATOM 101 N CYS A 10 11.328 -3.913 4.300 1.00 53.31 N ATOM 102 CA CYS A 10 10.611 -3.301 3.188 1.00 52.43 C ATOM 103 C CYS A 10 10.358 -1.819 3.453 1.00 34.41 C ATOM 104 O CYS A 10 9.323 -1.277 3.066 1.00 23.14 O ATOM 105 CB CYS A 10 9.283 -4.022 2.951 1.00 15.01 C ATOM 106 SG CYS A 10 8.098 -3.869 4.327 1.00 61.33 S ATOM 0 H CYS A 10 11.141 -3.487 5.208 1.00 53.31 H new ATOM 0 HA CYS A 10 11.230 -3.392 2.296 1.00 52.43 H new ATOM 0 HB2 CYS A 10 8.824 -3.627 2.045 1.00 15.01 H new ATOM 0 HB3 CYS A 10 9.482 -5.079 2.773 1.00 15.01 H new ATOM 111 N ASN A 11 11.310 -1.171 4.115 1.00 24.34 N ATOM 112 CA ASN A 11 11.191 0.247 4.433 1.00 11.10 C ATOM 113 C ASN A 11 11.391 1.103 3.186 1.00 72.43 C ATOM 114 O ASN A 11 12.418 1.010 2.513 1.00 24.11 O ATOM 115 CB ASN A 11 12.212 0.639 5.503 1.00 51.20 C ATOM 116 CG ASN A 11 11.945 -0.039 6.833 1.00 12.30 C ATOM 117 OD1 ASN A 11 11.053 0.364 7.580 1.00 52.33 O ATOM 118 ND2 ASN A 11 12.719 -1.074 7.135 1.00 24.12 N ATOM 0 H ASN A 11 12.173 -1.605 4.442 1.00 24.34 H new ATOM 0 HA ASN A 11 10.186 0.424 4.817 1.00 11.10 H new ATOM 0 HB2 ASN A 11 13.213 0.377 5.159 1.00 51.20 H new ATOM 0 HB3 ASN A 11 12.194 1.720 5.639 1.00 51.20 H new ATOM 0 HD21 ASN A 11 12.586 -1.570 8.016 1.00 24.12 H new ATOM 0 HD22 ASN A 11 13.446 -1.374 6.486 1.00 24.12 H new ATOM 125 N THR A 12 10.401 1.937 2.882 1.00 63.10 N ATOM 126 CA THR A 12 10.467 2.809 1.716 1.00 63.30 C ATOM 127 C THR A 12 10.114 4.245 2.083 1.00 53.41 C ATOM 128 O THR A 12 9.470 4.512 3.098 1.00 24.12 O ATOM 129 CB THR A 12 9.520 2.328 0.601 1.00 61.24 C ATOM 130 OG1 THR A 12 8.500 1.488 1.152 1.00 21.14 O ATOM 131 CG2 THR A 12 10.287 1.566 -0.470 1.00 2.22 C ATOM 0 H THR A 12 9.544 2.027 3.428 1.00 63.10 H new ATOM 0 HA THR A 12 11.494 2.772 1.351 1.00 63.30 H new ATOM 0 HB THR A 12 9.061 3.204 0.143 1.00 61.24 H new ATOM 0 HG1 THR A 12 7.901 1.188 0.436 1.00 21.14 H new ATOM 0 HG21 THR A 12 9.597 1.236 -1.247 1.00 2.22 H new ATOM 0 HG22 THR A 12 11.043 2.217 -0.909 1.00 2.22 H new ATOM 0 HG23 THR A 12 10.771 0.698 -0.023 1.00 2.22 H new ATOM 139 N PRO A 13 10.542 5.195 1.238 1.00 2.33 N ATOM 140 CA PRO A 13 10.281 6.622 1.453 1.00 71.32 C ATOM 141 C PRO A 13 8.810 6.977 1.261 1.00 24.22 C ATOM 142 O PRO A 13 8.407 7.439 0.195 1.00 61.23 O ATOM 143 CB PRO A 13 11.139 7.304 0.385 1.00 43.02 C ATOM 144 CG PRO A 13 11.292 6.282 -0.688 1.00 40.13 C ATOM 145 CD PRO A 13 11.314 4.950 0.009 1.00 63.13 C ATOM 0 HA PRO A 13 10.518 6.931 2.471 1.00 71.32 H new ATOM 0 HB2 PRO A 13 10.657 8.206 0.007 1.00 43.02 H new ATOM 0 HB3 PRO A 13 12.107 7.604 0.787 1.00 43.02 H new ATOM 0 HG2 PRO A 13 10.468 6.337 -1.399 1.00 40.13 H new ATOM 0 HG3 PRO A 13 12.211 6.443 -1.252 1.00 40.13 H new ATOM 0 HD2 PRO A 13 10.860 4.169 -0.602 1.00 63.13 H new ATOM 0 HD3 PRO A 13 12.332 4.630 0.231 1.00 63.13 H new ATOM 153 N GLY A 14 8.013 6.758 2.302 1.00 12.25 N ATOM 154 CA GLY A 14 6.596 7.061 2.228 1.00 55.42 C ATOM 155 C GLY A 14 5.728 5.862 2.554 1.00 21.10 C ATOM 156 O GLY A 14 4.500 5.940 2.497 1.00 45.11 O ATOM 0 H GLY A 14 8.323 6.376 3.195 1.00 12.25 H new ATOM 0 HA2 GLY A 14 6.365 7.872 2.919 1.00 55.42 H new ATOM 0 HA3 GLY A 14 6.356 7.418 1.226 1.00 55.42 H new ATOM 160 N CYS A 15 6.366 4.748 2.896 1.00 63.43 N ATOM 161 CA CYS A 15 5.646 3.525 3.230 1.00 11.12 C ATOM 162 C CYS A 15 6.225 2.879 4.485 1.00 30.43 C ATOM 163 O CYS A 15 7.374 3.127 4.852 1.00 10.24 O ATOM 164 CB CYS A 15 5.703 2.539 2.062 1.00 24.42 C ATOM 165 SG CYS A 15 4.092 2.229 1.271 1.00 62.33 S ATOM 0 H CYS A 15 7.381 4.667 2.949 1.00 63.43 H new ATOM 0 HA CYS A 15 4.606 3.787 3.424 1.00 11.12 H new ATOM 0 HB2 CYS A 15 6.396 2.920 1.312 1.00 24.42 H new ATOM 0 HB3 CYS A 15 6.108 1.592 2.419 1.00 24.42 H new ATOM 170 N THR A 16 5.421 2.047 5.141 1.00 62.34 N ATOM 171 CA THR A 16 5.852 1.365 6.354 1.00 22.04 C ATOM 172 C THR A 16 5.736 -0.148 6.206 1.00 2.21 C ATOM 173 O THR A 16 5.293 -0.648 5.172 1.00 64.41 O ATOM 174 CB THR A 16 5.026 1.815 7.575 1.00 65.54 C ATOM 175 OG1 THR A 16 4.395 3.070 7.303 1.00 54.43 O ATOM 176 CG2 THR A 16 5.908 1.941 8.808 1.00 42.23 C ATOM 0 H THR A 16 4.467 1.830 4.852 1.00 62.34 H new ATOM 0 HA THR A 16 6.897 1.632 6.512 1.00 22.04 H new ATOM 0 HB THR A 16 4.264 1.060 7.769 1.00 65.54 H new ATOM 0 HG1 THR A 16 3.587 2.921 6.768 1.00 54.43 H new ATOM 0 HG21 THR A 16 5.303 2.260 9.657 1.00 42.23 H new ATOM 0 HG22 THR A 16 6.364 0.976 9.029 1.00 42.23 H new ATOM 0 HG23 THR A 16 6.690 2.678 8.622 1.00 42.23 H new ATOM 184 N CYS A 17 6.136 -0.872 7.246 1.00 1.11 N ATOM 185 CA CYS A 17 6.077 -2.328 7.232 1.00 20.53 C ATOM 186 C CYS A 17 4.850 -2.830 7.988 1.00 22.34 C ATOM 187 O CYS A 17 4.372 -2.180 8.918 1.00 50.03 O ATOM 188 CB CYS A 17 7.347 -2.917 7.850 1.00 33.24 C ATOM 189 SG CYS A 17 8.554 -3.526 6.630 1.00 24.11 S ATOM 0 H CYS A 17 6.505 -0.473 8.109 1.00 1.11 H new ATOM 0 HA CYS A 17 6.001 -2.654 6.195 1.00 20.53 H new ATOM 0 HB2 CYS A 17 7.824 -2.156 8.468 1.00 33.24 H new ATOM 0 HB3 CYS A 17 7.069 -3.738 8.511 1.00 33.24 H new ATOM 194 N SER A 18 4.346 -3.991 7.583 1.00 61.50 N ATOM 195 CA SER A 18 3.173 -4.579 8.219 1.00 21.42 C ATOM 196 C SER A 18 3.237 -6.103 8.174 1.00 71.13 C ATOM 197 O SER A 18 2.328 -6.758 7.663 1.00 22.12 O ATOM 198 CB SER A 18 1.896 -4.090 7.534 1.00 71.44 C ATOM 199 OG SER A 18 1.853 -2.675 7.485 1.00 42.21 O ATOM 0 H SER A 18 4.732 -4.543 6.817 1.00 61.50 H new ATOM 0 HA SER A 18 3.160 -4.264 9.262 1.00 21.42 H new ATOM 0 HB2 SER A 18 1.845 -4.494 6.523 1.00 71.44 H new ATOM 0 HB3 SER A 18 1.025 -4.465 8.071 1.00 71.44 H new ATOM 0 HG SER A 18 0.984 -2.386 7.137 1.00 42.21 H new ATOM 205 N TRP A 19 4.316 -6.660 8.711 1.00 3.30 N ATOM 206 CA TRP A 19 4.500 -8.107 8.732 1.00 13.52 C ATOM 207 C TRP A 19 3.174 -8.820 8.975 1.00 42.23 C ATOM 208 O TRP A 19 2.357 -8.399 9.794 1.00 74.54 O ATOM 209 CB TRP A 19 5.509 -8.498 9.813 1.00 13.52 C ATOM 210 CG TRP A 19 5.862 -9.954 9.797 1.00 31.02 C ATOM 211 CD1 TRP A 19 7.005 -10.515 9.303 1.00 11.11 C ATOM 212 CD2 TRP A 19 5.066 -11.034 10.296 1.00 74.42 C ATOM 213 NE1 TRP A 19 6.967 -11.879 9.465 1.00 41.14 N ATOM 214 CE2 TRP A 19 5.788 -12.223 10.072 1.00 44.41 C ATOM 215 CE3 TRP A 19 3.814 -11.114 10.911 1.00 14.34 C ATOM 216 CZ2 TRP A 19 5.298 -13.472 10.441 1.00 24.42 C ATOM 217 CZ3 TRP A 19 3.329 -12.355 11.277 1.00 14.11 C ATOM 218 CH2 TRP A 19 4.070 -13.521 11.042 1.00 52.51 C ATOM 0 H TRP A 19 5.077 -6.132 9.138 1.00 3.30 H new ATOM 0 HA TRP A 19 4.884 -8.414 7.759 1.00 13.52 H new ATOM 0 HB2 TRP A 19 6.417 -7.910 9.682 1.00 13.52 H new ATOM 0 HB3 TRP A 19 5.101 -8.241 10.791 1.00 13.52 H new ATOM 0 HD1 TRP A 19 7.819 -9.967 8.851 1.00 11.11 H new ATOM 0 HE1 TRP A 19 7.698 -12.530 9.179 1.00 41.14 H new ATOM 0 HE3 TRP A 19 3.235 -10.221 11.097 1.00 14.34 H new ATOM 0 HZ2 TRP A 19 5.867 -14.372 10.259 1.00 24.42 H new ATOM 0 HZ3 TRP A 19 2.362 -12.428 11.752 1.00 14.11 H new ATOM 0 HH2 TRP A 19 3.664 -14.476 11.341 1.00 52.51 H new ATOM 229 N PRO A 20 2.954 -9.925 8.248 1.00 70.24 N ATOM 230 CA PRO A 20 3.920 -10.435 7.269 1.00 14.25 C ATOM 231 C PRO A 20 4.035 -9.534 6.045 1.00 54.32 C ATOM 232 O PRO A 20 5.129 -9.310 5.526 1.00 34.24 O ATOM 233 CB PRO A 20 3.343 -11.798 6.878 1.00 12.44 C ATOM 234 CG PRO A 20 1.881 -11.679 7.140 1.00 30.50 C ATOM 235 CD PRO A 20 1.745 -10.762 8.324 1.00 60.50 C ATOM 0 HA PRO A 20 4.928 -10.486 7.680 1.00 14.25 H new ATOM 0 HB2 PRO A 20 3.540 -12.026 5.830 1.00 12.44 H new ATOM 0 HB3 PRO A 20 3.787 -12.600 7.468 1.00 12.44 H new ATOM 0 HG2 PRO A 20 1.361 -11.275 6.272 1.00 30.50 H new ATOM 0 HG3 PRO A 20 1.442 -12.654 7.349 1.00 30.50 H new ATOM 0 HD2 PRO A 20 0.837 -10.162 8.265 1.00 60.50 H new ATOM 0 HD3 PRO A 20 1.700 -11.318 9.260 1.00 60.50 H new ATOM 243 N VAL A 21 2.898 -9.018 5.587 1.00 44.25 N ATOM 244 CA VAL A 21 2.872 -8.139 4.423 1.00 20.22 C ATOM 245 C VAL A 21 3.596 -6.828 4.708 1.00 33.13 C ATOM 246 O VAL A 21 4.260 -6.683 5.735 1.00 33.11 O ATOM 247 CB VAL A 21 1.428 -7.831 3.985 1.00 31.12 C ATOM 248 CG1 VAL A 21 0.637 -9.118 3.811 1.00 75.34 C ATOM 249 CG2 VAL A 21 0.751 -6.912 4.991 1.00 43.23 C ATOM 0 H VAL A 21 1.984 -9.193 6.004 1.00 44.25 H new ATOM 0 HA VAL A 21 3.384 -8.665 3.617 1.00 20.22 H new ATOM 0 HB VAL A 21 1.460 -7.319 3.023 1.00 31.12 H new ATOM 0 HG11 VAL A 21 -0.381 -8.881 3.501 1.00 75.34 H new ATOM 0 HG12 VAL A 21 1.112 -9.737 3.050 1.00 75.34 H new ATOM 0 HG13 VAL A 21 0.611 -9.660 4.756 1.00 75.34 H new ATOM 0 HG21 VAL A 21 -0.269 -6.705 4.666 1.00 43.23 H new ATOM 0 HG22 VAL A 21 0.729 -7.395 5.968 1.00 43.23 H new ATOM 0 HG23 VAL A 21 1.307 -5.977 5.061 1.00 43.23 H new ATOM 259 N CYS A 22 3.463 -5.874 3.793 1.00 72.22 N ATOM 260 CA CYS A 22 4.104 -4.573 3.944 1.00 34.53 C ATOM 261 C CYS A 22 3.172 -3.452 3.492 1.00 64.40 C ATOM 262 O CYS A 22 2.289 -3.662 2.662 1.00 14.12 O ATOM 263 CB CYS A 22 5.405 -4.526 3.141 1.00 52.10 C ATOM 264 SG CYS A 22 6.456 -3.085 3.513 1.00 71.31 S ATOM 0 H CYS A 22 2.916 -5.977 2.938 1.00 72.22 H new ATOM 0 HA CYS A 22 4.332 -4.428 5.000 1.00 34.53 H new ATOM 0 HB2 CYS A 22 5.973 -5.436 3.335 1.00 52.10 H new ATOM 0 HB3 CYS A 22 5.164 -4.522 2.078 1.00 52.10 H new ATOM 269 N GLY A 23 3.378 -2.260 4.044 1.00 21.43 N ATOM 270 CA GLY A 23 2.550 -1.124 3.686 1.00 40.22 C ATOM 271 C GLY A 23 2.221 -0.247 4.878 1.00 71.31 C ATOM 272 O GLY A 23 3.033 0.581 5.292 1.00 31.30 O ATOM 0 H GLY A 23 4.104 -2.061 4.733 1.00 21.43 H new ATOM 0 HA2 GLY A 23 3.063 -0.528 2.931 1.00 40.22 H new ATOM 0 HA3 GLY A 23 1.624 -1.481 3.235 1.00 40.22 H new ATOM 276 N HIS A 24 1.026 -0.427 5.431 1.00 75.42 N ATOM 277 CA HIS A 24 0.590 0.355 6.582 1.00 22.14 C ATOM 278 C HIS A 24 -0.363 -0.453 7.459 1.00 45.51 C ATOM 279 O HIS A 24 -0.524 -1.658 7.270 1.00 35.43 O ATOM 280 CB HIS A 24 -0.091 1.644 6.122 1.00 43.02 C ATOM 281 CG HIS A 24 0.736 2.451 5.169 1.00 25.00 C ATOM 282 ND1 HIS A 24 1.521 3.513 5.567 1.00 64.34 N ATOM 283 CD2 HIS A 24 0.900 2.345 3.829 1.00 14.35 C ATOM 284 CE1 HIS A 24 2.130 4.026 4.513 1.00 41.33 C ATOM 285 NE2 HIS A 24 1.770 3.336 3.446 1.00 61.41 N ATOM 0 H HIS A 24 0.342 -1.108 5.100 1.00 75.42 H new ATOM 0 HA HIS A 24 1.471 0.609 7.171 1.00 22.14 H new ATOM 0 HB2 HIS A 24 -1.039 1.394 5.646 1.00 43.02 H new ATOM 0 HB3 HIS A 24 -0.323 2.254 6.995 1.00 43.02 H new ATOM 0 HD2 HIS A 24 0.434 1.617 3.182 1.00 14.35 H new ATOM 0 HE1 HIS A 24 2.807 4.867 4.522 1.00 41.33 H new ATOM 0 HE2 HIS A 24 2.087 3.511 2.492 1.00 61.41 H new ATOM 293 N PHE A 25 -0.990 0.220 8.418 1.00 51.11 N ATOM 294 CA PHE A 25 -1.925 -0.435 9.325 1.00 73.22 C ATOM 295 C PHE A 25 -3.368 -0.149 8.918 1.00 20.30 C ATOM 296 O PHE A 25 -4.284 -0.887 9.281 1.00 33.10 O ATOM 297 CB PHE A 25 -1.687 0.032 10.762 1.00 22.22 C ATOM 298 CG PHE A 25 -2.550 -0.669 11.771 1.00 34.44 C ATOM 299 CD1 PHE A 25 -2.122 -1.840 12.376 1.00 64.13 C ATOM 300 CD2 PHE A 25 -3.791 -0.158 12.115 1.00 35.03 C ATOM 301 CE1 PHE A 25 -2.914 -2.488 13.305 1.00 3.31 C ATOM 302 CE2 PHE A 25 -4.588 -0.801 13.044 1.00 3.12 C ATOM 303 CZ PHE A 25 -4.149 -1.968 13.639 1.00 41.21 C ATOM 0 H PHE A 25 -0.868 1.218 8.587 1.00 51.11 H new ATOM 0 HA PHE A 25 -1.755 -1.510 9.267 1.00 73.22 H new ATOM 0 HB2 PHE A 25 -0.640 -0.127 11.018 1.00 22.22 H new ATOM 0 HB3 PHE A 25 -1.870 1.105 10.822 1.00 22.22 H new ATOM 0 HD1 PHE A 25 -1.157 -2.251 12.118 1.00 64.13 H new ATOM 0 HD2 PHE A 25 -4.140 0.753 11.652 1.00 35.03 H new ATOM 0 HE1 PHE A 25 -2.568 -3.400 13.769 1.00 3.31 H new ATOM 0 HE2 PHE A 25 -5.553 -0.391 13.304 1.00 3.12 H new ATOM 0 HZ PHE A 25 -4.770 -2.473 14.364 1.00 41.21 H new ATOM 313 N ARG A 26 -3.561 0.927 8.163 1.00 73.03 N ATOM 314 CA ARG A 26 -4.892 1.312 7.708 1.00 42.12 C ATOM 315 C ARG A 26 -5.186 0.725 6.330 1.00 14.34 C ATOM 316 O ARG A 26 -5.951 -0.231 6.203 1.00 12.11 O ATOM 317 CB ARG A 26 -5.017 2.836 7.662 1.00 11.11 C ATOM 318 CG ARG A 26 -5.794 3.419 8.831 1.00 21.34 C ATOM 319 CD ARG A 26 -6.568 4.662 8.422 1.00 61.11 C ATOM 320 NE ARG A 26 -7.603 5.007 9.393 1.00 71.43 N ATOM 321 CZ ARG A 26 -7.345 5.496 10.600 1.00 24.34 C ATOM 322 NH1 ARG A 26 -6.091 5.697 10.983 1.00 33.13 N ATOM 323 NH2 ARG A 26 -8.341 5.785 11.428 1.00 41.14 N ATOM 0 H ARG A 26 -2.813 1.548 7.853 1.00 73.03 H new ATOM 0 HA ARG A 26 -5.620 0.916 8.416 1.00 42.12 H new ATOM 0 HB2 ARG A 26 -4.019 3.274 7.646 1.00 11.11 H new ATOM 0 HB3 ARG A 26 -5.506 3.124 6.732 1.00 11.11 H new ATOM 0 HG2 ARG A 26 -6.485 2.671 9.219 1.00 21.34 H new ATOM 0 HG3 ARG A 26 -5.106 3.667 9.639 1.00 21.34 H new ATOM 0 HD2 ARG A 26 -5.878 5.499 8.314 1.00 61.11 H new ATOM 0 HD3 ARG A 26 -7.026 4.499 7.446 1.00 61.11 H new ATOM 0 HE ARG A 26 -8.578 4.864 9.129 1.00 71.43 H new ATOM 0 HH11 ARG A 26 -5.323 5.476 10.350 1.00 33.13 H new ATOM 0 HH12 ARG A 26 -5.895 6.073 11.911 1.00 33.13 H new ATOM 0 HH21 ARG A 26 -9.307 5.631 11.137 1.00 41.14 H new ATOM 0 HH22 ARG A 26 -8.141 6.161 12.355 1.00 41.14 H new ATOM 337 N TRP A 27 -4.575 1.305 5.304 1.00 73.35 N ATOM 338 CA TRP A 27 -4.773 0.839 3.935 1.00 3.33 C ATOM 339 C TRP A 27 -4.135 -0.530 3.729 1.00 70.12 C ATOM 340 O TRP A 27 -4.831 -1.528 3.548 1.00 61.40 O ATOM 341 CB TRP A 27 -4.185 1.844 2.943 1.00 0.23 C ATOM 342 CG TRP A 27 -4.596 3.259 3.217 1.00 12.22 C ATOM 343 CD1 TRP A 27 -5.870 3.727 3.372 1.00 42.21 C ATOM 344 CD2 TRP A 27 -3.730 4.390 3.367 1.00 73.45 C ATOM 345 NE1 TRP A 27 -5.848 5.081 3.608 1.00 22.45 N ATOM 346 CE2 TRP A 27 -4.547 5.511 3.611 1.00 34.20 C ATOM 347 CE3 TRP A 27 -2.345 4.564 3.320 1.00 64.42 C ATOM 348 CZ2 TRP A 27 -4.023 6.786 3.806 1.00 25.52 C ATOM 349 CZ3 TRP A 27 -1.825 5.829 3.513 1.00 13.53 C ATOM 350 CH2 TRP A 27 -2.662 6.927 3.755 1.00 74.11 C ATOM 0 H TRP A 27 -3.939 2.098 5.393 1.00 73.35 H new ATOM 0 HA TRP A 27 -5.845 0.750 3.759 1.00 3.33 H new ATOM 0 HB2 TRP A 27 -3.097 1.777 2.971 1.00 0.23 H new ATOM 0 HB3 TRP A 27 -4.495 1.572 1.934 1.00 0.23 H new ATOM 0 HD1 TRP A 27 -6.763 3.122 3.317 1.00 42.21 H new ATOM 0 HE1 TRP A 27 -6.667 5.670 3.757 1.00 22.45 H new ATOM 0 HE3 TRP A 27 -1.692 3.724 3.136 1.00 64.42 H new ATOM 0 HZ2 TRP A 27 -4.667 7.633 3.991 1.00 25.52 H new ATOM 0 HZ3 TRP A 27 -0.755 5.975 3.477 1.00 13.53 H new ATOM 0 HH2 TRP A 27 -2.225 7.903 3.904 1.00 74.11 H new ATOM 361 N GLY A 28 -2.806 -0.570 3.757 1.00 32.01 N ATOM 362 CA GLY A 28 -2.098 -1.823 3.571 1.00 4.25 C ATOM 363 C GLY A 28 -1.702 -2.057 2.127 1.00 3.51 C ATOM 364 O GLY A 28 -1.761 -3.183 1.634 1.00 54.13 O ATOM 0 H GLY A 28 -2.208 0.243 3.905 1.00 32.01 H new ATOM 0 HA2 GLY A 28 -1.204 -1.828 4.195 1.00 4.25 H new ATOM 0 HA3 GLY A 28 -2.727 -2.646 3.910 1.00 4.25 H new ATOM 368 N VAL A 29 -1.297 -0.989 1.446 1.00 75.13 N ATOM 369 CA VAL A 29 -0.891 -1.083 0.049 1.00 42.13 C ATOM 370 C VAL A 29 0.386 -0.290 -0.206 1.00 51.44 C ATOM 371 O VAL A 29 0.514 0.856 0.225 1.00 53.11 O ATOM 372 CB VAL A 29 -1.997 -0.571 -0.893 1.00 62.44 C ATOM 373 CG1 VAL A 29 -3.240 -1.440 -0.778 1.00 54.41 C ATOM 374 CG2 VAL A 29 -2.322 0.884 -0.591 1.00 74.45 C ATOM 0 H VAL A 29 -1.242 -0.049 1.839 1.00 75.13 H new ATOM 0 HA VAL A 29 -0.708 -2.138 -0.157 1.00 42.13 H new ATOM 0 HB VAL A 29 -1.635 -0.632 -1.919 1.00 62.44 H new ATOM 0 HG11 VAL A 29 -4.011 -1.063 -1.450 1.00 54.41 H new ATOM 0 HG12 VAL A 29 -2.993 -2.467 -1.048 1.00 54.41 H new ATOM 0 HG13 VAL A 29 -3.609 -1.414 0.247 1.00 54.41 H new ATOM 0 HG21 VAL A 29 -3.105 1.229 -1.266 1.00 74.45 H new ATOM 0 HG22 VAL A 29 -2.665 0.974 0.440 1.00 74.45 H new ATOM 0 HG23 VAL A 29 -1.429 1.493 -0.730 1.00 74.45 H new