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 86:sc= 1.22 USER MOD Set 1.2: A 24 HIS : no HD1:sc= -0.0498 K(o=1.2,f=-2.9) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0.0214 USER MOD Single : A 9 THR OG1 : rot -51:sc= 0.889 USER MOD Single : A 11 ASN : amide:sc= -0.138 X(o=-0.14,f=-0.019) USER MOD Single : A 12 THR OG1 : rot 180:sc= -0.39 USER MOD Single : A 18 SER OG : rot 23:sc= -0.698 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 1.502 -0.007 -0.093 1.00 21.33 N ATOM 2 CA CYS A 1 2.539 -0.390 -1.043 1.00 43.42 C ATOM 3 C CYS A 1 2.296 -1.799 -1.576 1.00 4.22 C ATOM 4 O CYS A 1 2.756 -2.152 -2.661 1.00 3.40 O ATOM 5 CB CYS A 1 3.918 -0.312 -0.384 1.00 71.22 C ATOM 6 SG CYS A 1 4.591 1.376 -0.264 1.00 40.34 S ATOM 0 HA CYS A 1 2.504 0.307 -1.881 1.00 43.42 H new ATOM 0 HB2 CYS A 1 3.855 -0.738 0.617 1.00 71.22 H new ATOM 0 HB3 CYS A 1 4.615 -0.930 -0.950 1.00 71.22 H new ATOM 11 N GLY A 2 1.569 -2.601 -0.803 1.00 44.43 N ATOM 12 CA GLY A 2 1.278 -3.962 -1.214 1.00 14.35 C ATOM 13 C GLY A 2 2.532 -4.789 -1.413 1.00 42.43 C ATOM 14 O GLY A 2 2.623 -5.572 -2.358 1.00 54.41 O ATOM 0 H GLY A 2 1.177 -2.332 0.100 1.00 44.43 H new ATOM 0 HA2 GLY A 2 0.648 -4.438 -0.463 1.00 14.35 H new ATOM 0 HA3 GLY A 2 0.708 -3.944 -2.143 1.00 14.35 H new ATOM 18 N GLU A 3 3.503 -4.613 -0.522 1.00 70.21 N ATOM 19 CA GLU A 3 4.759 -5.348 -0.607 1.00 64.35 C ATOM 20 C GLU A 3 4.857 -6.390 0.503 1.00 35.40 C ATOM 21 O GLU A 3 3.939 -6.543 1.310 1.00 74.12 O ATOM 22 CB GLU A 3 5.946 -4.386 -0.524 1.00 11.22 C ATOM 23 CG GLU A 3 6.320 -3.763 -1.858 1.00 71.35 C ATOM 24 CD GLU A 3 6.950 -4.760 -2.811 1.00 64.51 C ATOM 25 OE1 GLU A 3 8.031 -5.293 -2.481 1.00 72.44 O ATOM 26 OE2 GLU A 3 6.364 -5.008 -3.886 1.00 3.25 O ATOM 0 H GLU A 3 3.444 -3.968 0.266 1.00 70.21 H new ATOM 0 HA GLU A 3 4.784 -5.862 -1.568 1.00 64.35 H new ATOM 0 HB2 GLU A 3 5.710 -3.592 0.185 1.00 11.22 H new ATOM 0 HB3 GLU A 3 6.809 -4.921 -0.128 1.00 11.22 H new ATOM 0 HG2 GLU A 3 5.428 -3.339 -2.319 1.00 71.35 H new ATOM 0 HG3 GLU A 3 7.014 -2.940 -1.688 1.00 71.35 H new ATOM 33 N THR A 4 5.976 -7.107 0.538 1.00 11.21 N ATOM 34 CA THR A 4 6.194 -8.136 1.547 1.00 14.42 C ATOM 35 C THR A 4 7.138 -7.645 2.638 1.00 4.41 C ATOM 36 O THR A 4 8.090 -6.912 2.366 1.00 21.11 O ATOM 37 CB THR A 4 6.771 -9.421 0.924 1.00 40.50 C ATOM 38 OG1 THR A 4 7.367 -9.125 -0.344 1.00 73.02 O ATOM 39 CG2 THR A 4 5.685 -10.471 0.747 1.00 24.55 C ATOM 0 H THR A 4 6.746 -6.994 -0.121 1.00 11.21 H new ATOM 0 HA THR A 4 5.221 -8.359 1.986 1.00 14.42 H new ATOM 0 HB THR A 4 7.530 -9.817 1.598 1.00 40.50 H new ATOM 0 HG1 THR A 4 7.733 -9.947 -0.733 1.00 73.02 H new ATOM 0 HG21 THR A 4 6.116 -11.369 0.305 1.00 24.55 H new ATOM 0 HG22 THR A 4 5.253 -10.715 1.718 1.00 24.55 H new ATOM 0 HG23 THR A 4 4.906 -10.082 0.091 1.00 24.55 H new ATOM 47 N CYS A 5 6.871 -8.053 3.874 1.00 55.20 N ATOM 48 CA CYS A 5 7.697 -7.655 5.007 1.00 12.22 C ATOM 49 C CYS A 5 7.922 -8.829 5.955 1.00 23.30 C ATOM 50 O CYS A 5 8.260 -8.642 7.124 1.00 13.11 O ATOM 51 CB CYS A 5 7.042 -6.496 5.761 1.00 53.42 C ATOM 52 SG CYS A 5 8.195 -5.163 6.223 1.00 73.11 S ATOM 0 H CYS A 5 6.088 -8.660 4.116 1.00 55.20 H new ATOM 0 HA CYS A 5 8.664 -7.330 4.623 1.00 12.22 H new ATOM 0 HB2 CYS A 5 6.248 -6.077 5.143 1.00 53.42 H new ATOM 0 HB3 CYS A 5 6.571 -6.884 6.664 1.00 53.42 H new ATOM 57 N VAL A 6 7.734 -10.041 5.442 1.00 34.12 N ATOM 58 CA VAL A 6 7.917 -11.247 6.241 1.00 4.45 C ATOM 59 C VAL A 6 9.267 -11.236 6.950 1.00 1.52 C ATOM 60 O VAL A 6 9.375 -11.632 8.110 1.00 75.33 O ATOM 61 CB VAL A 6 7.816 -12.516 5.375 1.00 55.34 C ATOM 62 CG1 VAL A 6 8.782 -12.441 4.202 1.00 12.23 C ATOM 63 CG2 VAL A 6 8.078 -13.757 6.214 1.00 4.55 C ATOM 0 H VAL A 6 7.455 -10.214 4.476 1.00 34.12 H new ATOM 0 HA VAL A 6 7.119 -11.259 6.983 1.00 4.45 H new ATOM 0 HB VAL A 6 6.803 -12.583 4.977 1.00 55.34 H new ATOM 0 HG11 VAL A 6 8.696 -13.347 3.602 1.00 12.23 H new ATOM 0 HG12 VAL A 6 8.541 -11.574 3.587 1.00 12.23 H new ATOM 0 HG13 VAL A 6 9.802 -12.349 4.576 1.00 12.23 H new ATOM 0 HG21 VAL A 6 8.002 -14.644 5.585 1.00 4.55 H new ATOM 0 HG22 VAL A 6 9.078 -13.701 6.644 1.00 4.55 H new ATOM 0 HG23 VAL A 6 7.342 -13.817 7.015 1.00 4.55 H new ATOM 73 N GLY A 7 10.297 -10.777 6.244 1.00 34.23 N ATOM 74 CA GLY A 7 11.627 -10.722 6.822 1.00 34.32 C ATOM 75 C GLY A 7 11.922 -9.385 7.471 1.00 43.54 C ATOM 76 O GLY A 7 12.999 -9.183 8.031 1.00 14.14 O ATOM 0 H GLY A 7 10.233 -10.443 5.282 1.00 34.23 H new ATOM 0 HA2 GLY A 7 11.730 -11.513 7.564 1.00 34.32 H new ATOM 0 HA3 GLY A 7 12.366 -10.916 6.045 1.00 34.32 H new ATOM 80 N GLY A 8 10.964 -8.466 7.393 1.00 41.13 N ATOM 81 CA GLY A 8 11.147 -7.151 7.979 1.00 23.33 C ATOM 82 C GLY A 8 12.271 -6.375 7.322 1.00 52.51 C ATOM 83 O GLY A 8 13.211 -5.941 7.990 1.00 73.55 O ATOM 0 H GLY A 8 10.064 -8.609 6.934 1.00 41.13 H new ATOM 0 HA2 GLY A 8 10.219 -6.585 7.891 1.00 23.33 H new ATOM 0 HA3 GLY A 8 11.356 -7.257 9.043 1.00 23.33 H new ATOM 87 N THR A 9 12.176 -6.198 6.008 1.00 63.04 N ATOM 88 CA THR A 9 13.194 -5.471 5.259 1.00 74.00 C ATOM 89 C THR A 9 12.592 -4.783 4.039 1.00 11.00 C ATOM 90 O THR A 9 13.162 -4.821 2.948 1.00 14.10 O ATOM 91 CB THR A 9 14.328 -6.406 4.799 1.00 3.13 C ATOM 92 OG1 THR A 9 15.343 -5.651 4.127 1.00 75.53 O ATOM 93 CG2 THR A 9 13.796 -7.488 3.873 1.00 74.35 C ATOM 0 H THR A 9 11.404 -6.548 5.440 1.00 63.04 H new ATOM 0 HA THR A 9 13.604 -4.718 5.932 1.00 74.00 H new ATOM 0 HB THR A 9 14.755 -6.884 5.681 1.00 3.13 H new ATOM 0 HG1 THR A 9 14.932 -5.097 3.431 1.00 75.53 H new ATOM 0 HG21 THR A 9 14.616 -8.136 3.562 1.00 74.35 H new ATOM 0 HG22 THR A 9 13.045 -8.079 4.398 1.00 74.35 H new ATOM 0 HG23 THR A 9 13.345 -7.026 2.995 1.00 74.35 H new ATOM 101 N CYS A 10 11.437 -4.154 4.230 1.00 3.40 N ATOM 102 CA CYS A 10 10.757 -3.456 3.145 1.00 25.03 C ATOM 103 C CYS A 10 10.461 -2.009 3.530 1.00 20.43 C ATOM 104 O CYS A 10 9.312 -1.570 3.496 1.00 24.43 O ATOM 105 CB CYS A 10 9.457 -4.176 2.784 1.00 13.00 C ATOM 106 SG CYS A 10 8.328 -4.423 4.192 1.00 31.23 S ATOM 0 H CYS A 10 10.952 -4.113 5.126 1.00 3.40 H new ATOM 0 HA CYS A 10 11.417 -3.454 2.277 1.00 25.03 H new ATOM 0 HB2 CYS A 10 8.940 -3.605 2.013 1.00 13.00 H new ATOM 0 HB3 CYS A 10 9.700 -5.147 2.352 1.00 13.00 H new ATOM 111 N ASN A 11 11.506 -1.274 3.896 1.00 21.31 N ATOM 112 CA ASN A 11 11.358 0.123 4.288 1.00 63.32 C ATOM 113 C ASN A 11 11.503 1.044 3.081 1.00 55.54 C ATOM 114 O ASN A 11 12.530 1.042 2.402 1.00 4.23 O ATOM 115 CB ASN A 11 12.397 0.489 5.350 1.00 32.21 C ATOM 116 CG ASN A 11 12.670 -0.653 6.309 1.00 30.54 C ATOM 117 OD1 ASN A 11 11.967 -0.824 7.306 1.00 41.33 O ATOM 118 ND2 ASN A 11 13.696 -1.443 6.012 1.00 12.24 N ATOM 0 H ASN A 11 12.464 -1.622 3.929 1.00 21.31 H new ATOM 0 HA ASN A 11 10.360 0.254 4.705 1.00 63.32 H new ATOM 0 HB2 ASN A 11 13.327 0.779 4.860 1.00 32.21 H new ATOM 0 HB3 ASN A 11 12.049 1.356 5.911 1.00 32.21 H new ATOM 0 HD21 ASN A 11 13.928 -2.228 6.620 1.00 12.24 H new ATOM 0 HD22 ASN A 11 14.252 -1.264 5.176 1.00 12.24 H new ATOM 125 N THR A 12 10.465 1.833 2.818 1.00 41.32 N ATOM 126 CA THR A 12 10.475 2.760 1.693 1.00 61.21 C ATOM 127 C THR A 12 10.166 4.181 2.149 1.00 40.34 C ATOM 128 O THR A 12 9.579 4.406 3.208 1.00 64.35 O ATOM 129 CB THR A 12 9.456 2.345 0.615 1.00 41.54 C ATOM 130 OG1 THR A 12 8.519 1.410 1.160 1.00 51.21 O ATOM 131 CG2 THR A 12 10.159 1.727 -0.584 1.00 75.45 C ATOM 0 H THR A 12 9.607 1.848 3.369 1.00 41.32 H new ATOM 0 HA THR A 12 11.477 2.729 1.266 1.00 61.21 H new ATOM 0 HB THR A 12 8.926 3.238 0.285 1.00 41.54 H new ATOM 0 HG1 THR A 12 7.874 1.153 0.469 1.00 51.21 H new ATOM 0 HG21 THR A 12 9.419 1.442 -1.332 1.00 75.45 H new ATOM 0 HG22 THR A 12 10.850 2.452 -1.014 1.00 75.45 H new ATOM 0 HG23 THR A 12 10.713 0.844 -0.266 1.00 75.45 H new ATOM 139 N PRO A 13 10.568 5.166 1.332 1.00 42.14 N ATOM 140 CA PRO A 13 10.343 6.584 1.630 1.00 23.40 C ATOM 141 C PRO A 13 8.872 6.970 1.532 1.00 54.31 C ATOM 142 O PRO A 13 8.391 7.356 0.467 1.00 34.51 O ATOM 143 CB PRO A 13 11.159 7.306 0.555 1.00 51.11 C ATOM 144 CG PRO A 13 11.239 6.338 -0.574 1.00 63.33 C ATOM 145 CD PRO A 13 11.273 4.972 0.053 1.00 30.44 C ATOM 0 HA PRO A 13 10.636 6.838 2.649 1.00 23.40 H new ATOM 0 HB2 PRO A 13 10.676 8.234 0.248 1.00 51.11 H new ATOM 0 HB3 PRO A 13 12.151 7.570 0.921 1.00 51.11 H new ATOM 0 HG2 PRO A 13 10.381 6.441 -1.238 1.00 63.33 H new ATOM 0 HG3 PRO A 13 12.131 6.513 -1.176 1.00 63.33 H new ATOM 0 HD2 PRO A 13 10.775 4.231 -0.572 1.00 30.44 H new ATOM 0 HD3 PRO A 13 12.295 4.625 0.206 1.00 30.44 H new ATOM 153 N GLY A 14 8.161 6.865 2.651 1.00 53.23 N ATOM 154 CA GLY A 14 6.751 7.208 2.669 1.00 53.04 C ATOM 155 C GLY A 14 5.865 6.005 2.926 1.00 12.35 C ATOM 156 O GLY A 14 4.639 6.120 2.943 1.00 31.12 O ATOM 0 H GLY A 14 8.536 6.549 3.545 1.00 53.23 H new ATOM 0 HA2 GLY A 14 6.572 7.958 3.439 1.00 53.04 H new ATOM 0 HA3 GLY A 14 6.478 7.659 1.715 1.00 53.04 H new ATOM 160 N CYS A 15 6.485 4.848 3.127 1.00 64.53 N ATOM 161 CA CYS A 15 5.746 3.617 3.383 1.00 40.41 C ATOM 162 C CYS A 15 6.185 2.983 4.700 1.00 51.24 C ATOM 163 O CYS A 15 7.285 3.241 5.190 1.00 33.33 O ATOM 164 CB CYS A 15 5.949 2.627 2.234 1.00 2.15 C ATOM 165 SG CYS A 15 4.418 1.814 1.674 1.00 23.24 S ATOM 0 H CYS A 15 7.499 4.736 3.118 1.00 64.53 H new ATOM 0 HA CYS A 15 4.687 3.866 3.455 1.00 40.41 H new ATOM 0 HB2 CYS A 15 6.398 3.152 1.391 1.00 2.15 H new ATOM 0 HB3 CYS A 15 6.660 1.863 2.548 1.00 2.15 H new ATOM 170 N THR A 16 5.317 2.151 5.268 1.00 41.43 N ATOM 171 CA THR A 16 5.614 1.481 6.527 1.00 35.23 C ATOM 172 C THR A 16 5.623 -0.034 6.355 1.00 41.32 C ATOM 173 O THR A 16 5.486 -0.543 5.242 1.00 20.11 O ATOM 174 CB THR A 16 4.592 1.855 7.617 1.00 14.53 C ATOM 175 OG1 THR A 16 3.813 2.980 7.193 1.00 74.51 O ATOM 176 CG2 THR A 16 5.293 2.183 8.927 1.00 50.43 C ATOM 0 H THR A 16 4.403 1.926 4.875 1.00 41.43 H new ATOM 0 HA THR A 16 6.604 1.815 6.837 1.00 35.23 H new ATOM 0 HB THR A 16 3.937 0.999 7.778 1.00 14.53 H new ATOM 0 HG1 THR A 16 3.049 2.668 6.664 1.00 74.51 H new ATOM 0 HG21 THR A 16 4.551 2.444 9.681 1.00 50.43 H new ATOM 0 HG22 THR A 16 5.862 1.316 9.262 1.00 50.43 H new ATOM 0 HG23 THR A 16 5.969 3.025 8.777 1.00 50.43 H new ATOM 184 N CYS A 17 5.785 -0.750 7.462 1.00 2.34 N ATOM 185 CA CYS A 17 5.812 -2.207 7.434 1.00 25.04 C ATOM 186 C CYS A 17 4.675 -2.788 8.269 1.00 74.54 C ATOM 187 O CYS A 17 4.333 -2.259 9.326 1.00 51.00 O ATOM 188 CB CYS A 17 7.156 -2.723 7.954 1.00 12.12 C ATOM 189 SG CYS A 17 7.278 -4.539 8.023 1.00 25.21 S ATOM 0 H CYS A 17 5.900 -0.344 8.391 1.00 2.34 H new ATOM 0 HA CYS A 17 5.682 -2.528 6.401 1.00 25.04 H new ATOM 0 HB2 CYS A 17 7.952 -2.340 7.315 1.00 12.12 H new ATOM 0 HB3 CYS A 17 7.326 -2.320 8.952 1.00 12.12 H new ATOM 194 N SER A 18 4.092 -3.881 7.785 1.00 62.10 N ATOM 195 CA SER A 18 2.991 -4.533 8.483 1.00 14.15 C ATOM 196 C SER A 18 3.127 -6.051 8.415 1.00 35.01 C ATOM 197 O SER A 18 2.248 -6.741 7.897 1.00 4.20 O ATOM 198 CB SER A 18 1.651 -4.102 7.882 1.00 4.24 C ATOM 199 OG SER A 18 1.182 -2.909 8.487 1.00 74.24 O ATOM 0 H SER A 18 4.364 -4.333 6.912 1.00 62.10 H new ATOM 0 HA SER A 18 3.026 -4.229 9.529 1.00 14.15 H new ATOM 0 HB2 SER A 18 1.762 -3.950 6.808 1.00 4.24 H new ATOM 0 HB3 SER A 18 0.916 -4.896 8.017 1.00 4.24 H new ATOM 0 HG SER A 18 1.937 -2.422 8.878 1.00 74.24 H new ATOM 205 N TRP A 19 4.233 -6.564 8.941 1.00 12.43 N ATOM 206 CA TRP A 19 4.485 -8.000 8.940 1.00 31.24 C ATOM 207 C TRP A 19 3.198 -8.779 9.188 1.00 54.12 C ATOM 208 O TRP A 19 2.370 -8.408 10.020 1.00 54.51 O ATOM 209 CB TRP A 19 5.524 -8.357 10.005 1.00 71.14 C ATOM 210 CG TRP A 19 5.928 -9.800 9.980 1.00 32.20 C ATOM 211 CD1 TRP A 19 7.084 -10.319 9.471 1.00 71.11 C ATOM 212 CD2 TRP A 19 5.176 -10.909 10.485 1.00 70.34 C ATOM 213 NE1 TRP A 19 7.096 -11.684 9.629 1.00 60.15 N ATOM 214 CE2 TRP A 19 5.937 -12.071 10.249 1.00 44.35 C ATOM 215 CE3 TRP A 19 3.935 -11.034 11.115 1.00 71.24 C ATOM 216 CZ2 TRP A 19 5.496 -13.338 10.620 1.00 40.13 C ATOM 217 CZ3 TRP A 19 3.498 -12.293 11.482 1.00 2.31 C ATOM 218 CH2 TRP A 19 4.277 -13.431 11.235 1.00 41.13 C ATOM 0 H TRP A 19 4.970 -6.007 9.374 1.00 12.43 H new ATOM 0 HA TRP A 19 4.871 -8.275 7.958 1.00 31.24 H new ATOM 0 HB2 TRP A 19 6.409 -7.737 9.862 1.00 71.14 H new ATOM 0 HB3 TRP A 19 5.122 -8.116 10.989 1.00 71.14 H new ATOM 0 HD1 TRP A 19 7.873 -9.742 9.012 1.00 71.11 H new ATOM 0 HE1 TRP A 19 7.846 -12.308 9.333 1.00 60.15 H new ATOM 0 HE3 TRP A 19 3.328 -10.163 11.312 1.00 71.24 H new ATOM 0 HZ2 TRP A 19 6.095 -14.216 10.429 1.00 40.13 H new ATOM 0 HZ3 TRP A 19 2.539 -12.401 11.968 1.00 2.31 H new ATOM 0 HH2 TRP A 19 3.908 -14.401 11.536 1.00 41.13 H new ATOM 229 N PRO A 20 3.023 -9.885 8.450 1.00 74.13 N ATOM 230 CA PRO A 20 4.001 -10.337 7.456 1.00 40.51 C ATOM 231 C PRO A 20 4.060 -9.417 6.241 1.00 52.11 C ATOM 232 O PRO A 20 5.138 -9.124 5.723 1.00 15.53 O ATOM 233 CB PRO A 20 3.486 -11.721 7.054 1.00 12.13 C ATOM 234 CG PRO A 20 2.023 -11.676 7.332 1.00 11.21 C ATOM 235 CD PRO A 20 1.856 -10.780 8.528 1.00 31.13 C ATOM 0 HA PRO A 20 5.015 -10.345 7.856 1.00 40.51 H new ATOM 0 HB2 PRO A 20 3.683 -11.926 6.002 1.00 12.13 H new ATOM 0 HB3 PRO A 20 3.974 -12.508 7.629 1.00 12.13 H new ATOM 0 HG2 PRO A 20 1.475 -11.288 6.474 1.00 11.21 H new ATOM 0 HG3 PRO A 20 1.633 -12.674 7.534 1.00 11.21 H new ATOM 0 HD2 PRO A 20 0.920 -10.224 8.486 1.00 31.13 H new ATOM 0 HD3 PRO A 20 1.847 -11.349 9.458 1.00 31.13 H new ATOM 243 N VAL A 21 2.894 -8.964 5.790 1.00 20.22 N ATOM 244 CA VAL A 21 2.813 -8.076 4.637 1.00 62.24 C ATOM 245 C VAL A 21 3.566 -6.775 4.891 1.00 64.33 C ATOM 246 O VAL A 21 4.178 -6.595 5.944 1.00 13.52 O ATOM 247 CB VAL A 21 1.351 -7.749 4.282 1.00 55.22 C ATOM 248 CG1 VAL A 21 0.552 -9.027 4.077 1.00 52.15 C ATOM 249 CG2 VAL A 21 0.721 -6.885 5.364 1.00 52.21 C ATOM 0 H VAL A 21 1.993 -9.198 6.206 1.00 20.22 H new ATOM 0 HA VAL A 21 3.273 -8.601 3.800 1.00 62.24 H new ATOM 0 HB VAL A 21 1.339 -7.188 3.348 1.00 55.22 H new ATOM 0 HG11 VAL A 21 -0.479 -8.776 3.827 1.00 52.15 H new ATOM 0 HG12 VAL A 21 0.992 -9.605 3.264 1.00 52.15 H new ATOM 0 HG13 VAL A 21 0.569 -9.618 4.993 1.00 52.15 H new ATOM 0 HG21 VAL A 21 -0.312 -6.663 5.097 1.00 52.21 H new ATOM 0 HG22 VAL A 21 0.744 -7.418 6.314 1.00 52.21 H new ATOM 0 HG23 VAL A 21 1.279 -5.954 5.457 1.00 52.21 H new ATOM 259 N CYS A 22 3.518 -5.871 3.919 1.00 41.43 N ATOM 260 CA CYS A 22 4.195 -4.585 4.036 1.00 45.04 C ATOM 261 C CYS A 22 3.281 -3.446 3.594 1.00 32.01 C ATOM 262 O CYS A 22 2.294 -3.664 2.893 1.00 61.54 O ATOM 263 CB CYS A 22 5.475 -4.581 3.196 1.00 12.24 C ATOM 264 SG CYS A 22 6.715 -3.361 3.737 1.00 13.31 S ATOM 0 H CYS A 22 3.017 -6.005 3.041 1.00 41.43 H new ATOM 0 HA CYS A 22 4.454 -4.433 5.084 1.00 45.04 H new ATOM 0 HB2 CYS A 22 5.921 -5.575 3.228 1.00 12.24 H new ATOM 0 HB3 CYS A 22 5.214 -4.382 2.157 1.00 12.24 H new ATOM 269 N GLY A 23 3.617 -2.229 4.011 1.00 50.23 N ATOM 270 CA GLY A 23 2.817 -1.074 3.649 1.00 54.41 C ATOM 271 C GLY A 23 2.356 -0.286 4.859 1.00 13.40 C ATOM 272 O GLY A 23 3.088 0.560 5.374 1.00 21.23 O ATOM 0 H GLY A 23 4.429 -2.023 4.593 1.00 50.23 H new ATOM 0 HA2 GLY A 23 3.398 -0.424 2.996 1.00 54.41 H new ATOM 0 HA3 GLY A 23 1.947 -1.402 3.080 1.00 54.41 H new ATOM 276 N HIS A 24 1.137 -0.561 5.314 1.00 64.02 N ATOM 277 CA HIS A 24 0.579 0.130 6.471 1.00 60.42 C ATOM 278 C HIS A 24 -0.382 -0.777 7.233 1.00 21.55 C ATOM 279 O HIS A 24 -0.587 -1.933 6.862 1.00 33.22 O ATOM 280 CB HIS A 24 -0.144 1.403 6.031 1.00 0.12 C ATOM 281 CG HIS A 24 0.686 2.292 5.157 1.00 62.43 C ATOM 282 ND1 HIS A 24 1.500 3.288 5.653 1.00 63.22 N ATOM 283 CD2 HIS A 24 0.826 2.329 3.811 1.00 63.51 C ATOM 284 CE1 HIS A 24 2.104 3.900 4.650 1.00 40.21 C ATOM 285 NE2 HIS A 24 1.713 3.337 3.521 1.00 35.33 N ATOM 0 H HIS A 24 0.517 -1.257 4.899 1.00 64.02 H new ATOM 0 HA HIS A 24 1.401 0.399 7.134 1.00 60.42 H new ATOM 0 HB2 HIS A 24 -1.053 1.128 5.496 1.00 0.12 H new ATOM 0 HB3 HIS A 24 -0.451 1.961 6.916 1.00 0.12 H new ATOM 0 HD2 HIS A 24 0.332 1.686 3.098 1.00 63.51 H new ATOM 0 HE1 HIS A 24 2.800 4.721 4.738 1.00 40.21 H new ATOM 0 HE2 HIS A 24 2.020 3.607 2.586 1.00 35.33 H new ATOM 293 N PHE A 25 -0.967 -0.246 8.302 1.00 73.33 N ATOM 294 CA PHE A 25 -1.905 -1.009 9.118 1.00 51.42 C ATOM 295 C PHE A 25 -3.344 -0.599 8.818 1.00 32.31 C ATOM 296 O PHE A 25 -4.271 -1.397 8.963 1.00 24.10 O ATOM 297 CB PHE A 25 -1.604 -0.804 10.604 1.00 62.20 C ATOM 298 CG PHE A 25 -2.560 -1.521 11.514 1.00 61.44 C ATOM 299 CD1 PHE A 25 -2.432 -2.882 11.741 1.00 72.23 C ATOM 300 CD2 PHE A 25 -3.587 -0.835 12.141 1.00 1.32 C ATOM 301 CE1 PHE A 25 -3.310 -3.545 12.577 1.00 31.25 C ATOM 302 CE2 PHE A 25 -4.467 -1.492 12.979 1.00 34.23 C ATOM 303 CZ PHE A 25 -4.330 -2.849 13.197 1.00 63.33 C ATOM 0 H PHE A 25 -0.808 0.709 8.623 1.00 73.33 H new ATOM 0 HA PHE A 25 -1.787 -2.064 8.873 1.00 51.42 H new ATOM 0 HB2 PHE A 25 -0.591 -1.147 10.812 1.00 62.20 H new ATOM 0 HB3 PHE A 25 -1.632 0.262 10.828 1.00 62.20 H new ATOM 0 HD1 PHE A 25 -1.637 -3.431 11.259 1.00 72.23 H new ATOM 0 HD2 PHE A 25 -3.701 0.226 11.973 1.00 1.32 H new ATOM 0 HE1 PHE A 25 -3.199 -4.606 12.746 1.00 31.25 H new ATOM 0 HE2 PHE A 25 -5.262 -0.945 13.464 1.00 34.23 H new ATOM 0 HZ PHE A 25 -5.018 -3.365 13.850 1.00 63.33 H new ATOM 313 N ARG A 26 -3.523 0.649 8.400 1.00 11.51 N ATOM 314 CA ARG A 26 -4.849 1.166 8.082 1.00 43.14 C ATOM 315 C ARG A 26 -5.255 0.782 6.662 1.00 34.41 C ATOM 316 O ARG A 26 -6.212 0.033 6.461 1.00 11.53 O ATOM 317 CB ARG A 26 -4.877 2.688 8.237 1.00 34.44 C ATOM 318 CG ARG A 26 -6.243 3.235 8.619 1.00 51.25 C ATOM 319 CD ARG A 26 -6.363 4.714 8.287 1.00 5.50 C ATOM 320 NE ARG A 26 -7.416 5.366 9.061 1.00 22.42 N ATOM 321 CZ ARG A 26 -7.906 6.566 8.772 1.00 65.03 C ATOM 322 NH1 ARG A 26 -7.440 7.242 7.731 1.00 44.32 N ATOM 323 NH2 ARG A 26 -8.864 7.092 9.524 1.00 43.01 N ATOM 0 H ARG A 26 -2.767 1.322 8.273 1.00 11.51 H new ATOM 0 HA ARG A 26 -5.561 0.723 8.778 1.00 43.14 H new ATOM 0 HB2 ARG A 26 -4.152 2.981 8.996 1.00 34.44 H new ATOM 0 HB3 ARG A 26 -4.560 3.146 7.300 1.00 34.44 H new ATOM 0 HG2 ARG A 26 -7.019 2.679 8.093 1.00 51.25 H new ATOM 0 HG3 ARG A 26 -6.411 3.086 9.686 1.00 51.25 H new ATOM 0 HD2 ARG A 26 -5.411 5.208 8.483 1.00 5.50 H new ATOM 0 HD3 ARG A 26 -6.570 4.831 7.223 1.00 5.50 H new ATOM 0 HE ARG A 26 -7.796 4.872 9.868 1.00 22.42 H new ATOM 0 HH11 ARG A 26 -6.704 6.841 7.150 1.00 44.32 H new ATOM 0 HH12 ARG A 26 -7.818 8.164 7.511 1.00 44.32 H new ATOM 0 HH21 ARG A 26 -9.225 6.575 10.325 1.00 43.01 H new ATOM 0 HH22 ARG A 26 -9.239 8.014 9.301 1.00 43.01 H new ATOM 337 N TRP A 27 -4.523 1.298 5.682 1.00 10.42 N ATOM 338 CA TRP A 27 -4.808 1.010 4.281 1.00 31.43 C ATOM 339 C TRP A 27 -4.186 -0.318 3.862 1.00 43.55 C ATOM 340 O TRP A 27 -4.892 -1.291 3.603 1.00 52.13 O ATOM 341 CB TRP A 27 -4.285 2.137 3.390 1.00 4.01 C ATOM 342 CG TRP A 27 -4.645 3.504 3.888 1.00 31.11 C ATOM 343 CD1 TRP A 27 -5.887 3.945 4.245 1.00 33.23 C ATOM 344 CD2 TRP A 27 -3.754 4.608 4.082 1.00 73.12 C ATOM 345 NE1 TRP A 27 -5.822 5.256 4.649 1.00 14.54 N ATOM 346 CE2 TRP A 27 -4.525 5.686 4.559 1.00 1.13 C ATOM 347 CE3 TRP A 27 -2.381 4.790 3.901 1.00 43.14 C ATOM 348 CZ2 TRP A 27 -3.966 6.927 4.855 1.00 20.54 C ATOM 349 CZ3 TRP A 27 -1.828 6.022 4.195 1.00 64.24 C ATOM 350 CH2 TRP A 27 -2.619 7.077 4.668 1.00 22.24 C ATOM 0 H TRP A 27 -3.727 1.918 5.831 1.00 10.42 H new ATOM 0 HA TRP A 27 -5.889 0.937 4.163 1.00 31.43 H new ATOM 0 HB2 TRP A 27 -3.200 2.059 3.317 1.00 4.01 H new ATOM 0 HB3 TRP A 27 -4.682 2.009 2.383 1.00 4.01 H new ATOM 0 HD1 TRP A 27 -6.788 3.350 4.214 1.00 33.23 H new ATOM 0 HE1 TRP A 27 -6.612 5.818 4.965 1.00 14.54 H new ATOM 0 HE3 TRP A 27 -1.763 3.982 3.538 1.00 43.14 H new ATOM 0 HZ2 TRP A 27 -4.574 7.742 5.219 1.00 20.54 H new ATOM 0 HZ3 TRP A 27 -0.768 6.174 4.058 1.00 64.24 H new ATOM 0 HH2 TRP A 27 -2.156 8.027 4.889 1.00 22.24 H new ATOM 361 N GLY A 28 -2.858 -0.350 3.796 1.00 10.43 N ATOM 362 CA GLY A 28 -2.164 -1.563 3.407 1.00 25.03 C ATOM 363 C GLY A 28 -1.790 -1.572 1.938 1.00 1.33 C ATOM 364 O GLY A 28 -1.978 -2.574 1.248 1.00 2.23 O ATOM 0 H GLY A 28 -2.251 0.443 4.005 1.00 10.43 H new ATOM 0 HA2 GLY A 28 -1.262 -1.670 4.009 1.00 25.03 H new ATOM 0 HA3 GLY A 28 -2.796 -2.424 3.623 1.00 25.03 H new ATOM 368 N VAL A 29 -1.260 -0.451 1.457 1.00 34.33 N ATOM 369 CA VAL A 29 -0.860 -0.333 0.060 1.00 30.33 C ATOM 370 C VAL A 29 0.514 0.316 -0.065 1.00 32.43 C ATOM 371 O VAL A 29 0.631 1.540 -0.115 1.00 62.24 O ATOM 372 CB VAL A 29 -1.880 0.490 -0.748 1.00 51.13 C ATOM 373 CG1 VAL A 29 -1.555 0.434 -2.233 1.00 43.31 C ATOM 374 CG2 VAL A 29 -3.294 -0.007 -0.485 1.00 4.51 C ATOM 0 H VAL A 29 -1.098 0.388 2.014 1.00 34.33 H new ATOM 0 HA VAL A 29 -0.819 -1.344 -0.344 1.00 30.33 H new ATOM 0 HB VAL A 29 -1.819 1.529 -0.426 1.00 51.13 H new ATOM 0 HG11 VAL A 29 -2.287 1.021 -2.788 1.00 43.31 H new ATOM 0 HG12 VAL A 29 -0.558 0.841 -2.403 1.00 43.31 H new ATOM 0 HG13 VAL A 29 -1.587 -0.601 -2.574 1.00 43.31 H new ATOM 0 HG21 VAL A 29 -4.002 0.586 -1.064 1.00 4.51 H new ATOM 0 HG22 VAL A 29 -3.372 -1.054 -0.778 1.00 4.51 H new ATOM 0 HG23 VAL A 29 -3.522 0.090 0.576 1.00 4.51 H new