USER MOD reduce.3.24.130724 H: found=0, std=0, add=351, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 352 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 5 LYS NZ :NH3+ -152:sc= 0.11 (180deg=0.00393) USER MOD Single : A 8 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 87:sc= 0.059 USER MOD Single : A 22 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 32 THR OG1 : rot 180:sc= 0.0436 USER MOD Single : A 33 GLN : amide:sc= -0.585 K(o=-0.59,f=-0.0018) USER MOD Single : A 49 THR OG1 : rot -156:sc= -0.575 USER MOD Single : A 50 CYS SG : rot -97:sc= 0.238 USER MOD Single : A 52 THR OG1 : rot 180:sc= 0 USER MOD Single : A 53 GLN : amide:sc= 0 X(o=0,f=-0.0078) USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 THR OG1 : rot 104:sc= 0.635 USER MOD Single : A 59 GLN : amide:sc= -0.259 K(o=-0.26,f=-1.7!) USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 30 N ASP A 3 17.710 -3.585 -7.174 1.00 0.00 N ATOM 31 CA ASP A 3 17.001 -3.058 -6.012 1.00 0.00 C ATOM 32 C ASP A 3 16.033 -1.953 -6.423 1.00 0.00 C ATOM 33 O ASP A 3 16.314 -1.175 -7.335 1.00 0.00 O ATOM 34 CB ASP A 3 17.995 -2.527 -4.977 1.00 0.00 C ATOM 35 CG ASP A 3 18.720 -1.283 -5.453 1.00 0.00 C ATOM 36 OD1 ASP A 3 19.124 -1.247 -6.634 1.00 0.00 O ATOM 37 OD2 ASP A 3 18.883 -0.345 -4.644 1.00 0.00 O ATOM 0 HA ASP A 3 16.428 -3.871 -5.567 1.00 0.00 H new ATOM 0 HB2 ASP A 3 17.465 -2.303 -4.051 1.00 0.00 H new ATOM 0 HB3 ASP A 3 18.725 -3.303 -4.747 1.00 0.00 H new ATOM 42 N VAL A 4 14.891 -1.892 -5.745 1.00 0.00 N ATOM 43 CA VAL A 4 13.878 -0.886 -6.040 1.00 0.00 C ATOM 44 C VAL A 4 14.181 0.426 -5.321 1.00 0.00 C ATOM 45 O VAL A 4 14.241 0.471 -4.092 1.00 0.00 O ATOM 46 CB VAL A 4 12.471 -1.364 -5.635 1.00 0.00 C ATOM 47 CG1 VAL A 4 11.401 -0.578 -6.380 1.00 0.00 C ATOM 48 CG2 VAL A 4 12.319 -2.856 -5.889 1.00 0.00 C ATOM 0 H VAL A 4 14.644 -2.528 -4.987 1.00 0.00 H new ATOM 0 HA VAL A 4 13.901 -0.724 -7.118 1.00 0.00 H new ATOM 0 HB VAL A 4 12.342 -1.185 -4.568 1.00 0.00 H new ATOM 0 HG11 VAL A 4 10.415 -0.931 -6.079 1.00 0.00 H new ATOM 0 HG12 VAL A 4 11.495 0.481 -6.141 1.00 0.00 H new ATOM 0 HG13 VAL A 4 11.526 -0.721 -7.453 1.00 0.00 H new ATOM 0 HG21 VAL A 4 11.319 -3.175 -5.597 1.00 0.00 H new ATOM 0 HG22 VAL A 4 12.470 -3.062 -6.949 1.00 0.00 H new ATOM 0 HG23 VAL A 4 13.059 -3.402 -5.304 1.00 0.00 H new ATOM 58 N LYS A 5 14.366 1.490 -6.097 1.00 0.00 N ATOM 59 CA LYS A 5 14.658 2.805 -5.538 1.00 0.00 C ATOM 60 C LYS A 5 13.454 3.731 -5.685 1.00 0.00 C ATOM 61 O LYS A 5 12.885 3.853 -6.771 1.00 0.00 O ATOM 62 CB LYS A 5 15.874 3.418 -6.232 1.00 0.00 C ATOM 63 CG LYS A 5 17.195 2.790 -5.820 1.00 0.00 C ATOM 64 CD LYS A 5 18.134 3.817 -5.210 1.00 0.00 C ATOM 65 CE LYS A 5 18.587 3.402 -3.821 1.00 0.00 C ATOM 66 NZ LYS A 5 18.131 4.361 -2.779 1.00 0.00 N ATOM 0 H LYS A 5 14.319 1.467 -7.116 1.00 0.00 H new ATOM 0 HA LYS A 5 14.878 2.684 -4.477 1.00 0.00 H new ATOM 0 HB2 LYS A 5 15.755 3.317 -7.311 1.00 0.00 H new ATOM 0 HB3 LYS A 5 15.906 4.485 -6.014 1.00 0.00 H new ATOM 0 HG2 LYS A 5 17.011 1.992 -5.101 1.00 0.00 H new ATOM 0 HG3 LYS A 5 17.669 2.333 -6.689 1.00 0.00 H new ATOM 0 HD2 LYS A 5 19.004 3.944 -5.855 1.00 0.00 H new ATOM 0 HD3 LYS A 5 17.633 4.783 -5.157 1.00 0.00 H new ATOM 0 HE2 LYS A 5 18.200 2.409 -3.595 1.00 0.00 H new ATOM 0 HE3 LYS A 5 19.675 3.333 -3.799 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 18.797 4.348 -1.980 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 18.092 5.319 -3.182 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 17.185 4.087 -2.445 1.00 0.00 H new ATOM 80 N CYS A 6 13.068 4.380 -4.589 1.00 0.00 N ATOM 81 CA CYS A 6 11.928 5.291 -4.604 1.00 0.00 C ATOM 82 C CYS A 6 12.366 6.728 -4.331 1.00 0.00 C ATOM 83 O CYS A 6 11.929 7.657 -5.012 1.00 0.00 O ATOM 84 CB CYS A 6 10.888 4.857 -3.569 1.00 0.00 C ATOM 85 SG CYS A 6 9.303 4.316 -4.289 1.00 0.00 S ATOM 0 H CYS A 6 13.527 4.292 -3.682 1.00 0.00 H new ATOM 0 HA CYS A 6 11.482 5.253 -5.598 1.00 0.00 H new ATOM 0 HB2 CYS A 6 11.301 4.043 -2.974 1.00 0.00 H new ATOM 0 HB3 CYS A 6 10.701 5.687 -2.888 1.00 0.00 H new ATOM 90 N ASP A 7 13.226 6.906 -3.334 1.00 0.00 N ATOM 91 CA ASP A 7 13.717 8.232 -2.975 1.00 0.00 C ATOM 92 C ASP A 7 15.222 8.209 -2.727 1.00 0.00 C ATOM 93 O ASP A 7 15.860 7.160 -2.819 1.00 0.00 O ATOM 94 CB ASP A 7 12.992 8.748 -1.730 1.00 0.00 C ATOM 95 CG ASP A 7 12.990 10.262 -1.646 1.00 0.00 C ATOM 96 OD1 ASP A 7 12.524 10.909 -2.608 1.00 0.00 O ATOM 97 OD2 ASP A 7 13.456 10.800 -0.620 1.00 0.00 O ATOM 0 H ASP A 7 13.598 6.149 -2.760 1.00 0.00 H new ATOM 0 HA ASP A 7 13.515 8.903 -3.810 1.00 0.00 H new ATOM 0 HB2 ASP A 7 11.964 8.386 -1.736 1.00 0.00 H new ATOM 0 HB3 ASP A 7 13.469 8.338 -0.840 1.00 0.00 H new ATOM 102 N MET A 8 15.783 9.372 -2.410 1.00 0.00 N ATOM 103 CA MET A 8 17.214 9.485 -2.147 1.00 0.00 C ATOM 104 C MET A 8 17.523 9.195 -0.682 1.00 0.00 C ATOM 105 O MET A 8 18.385 9.834 -0.077 1.00 0.00 O ATOM 106 CB MET A 8 17.715 10.881 -2.527 1.00 0.00 C ATOM 107 CG MET A 8 16.936 12.009 -1.869 1.00 0.00 C ATOM 108 SD MET A 8 17.987 13.103 -0.896 1.00 0.00 S ATOM 109 CE MET A 8 18.900 13.931 -2.195 1.00 0.00 C ATOM 0 H MET A 8 15.269 10.249 -2.329 1.00 0.00 H new ATOM 0 HA MET A 8 17.731 8.745 -2.758 1.00 0.00 H new ATOM 0 HB2 MET A 8 18.766 10.968 -2.251 1.00 0.00 H new ATOM 0 HB3 MET A 8 17.659 10.996 -3.610 1.00 0.00 H new ATOM 0 HG2 MET A 8 16.426 12.590 -2.638 1.00 0.00 H new ATOM 0 HG3 MET A 8 16.165 11.586 -1.226 1.00 0.00 H new ATOM 0 HE1 MET A 8 19.596 14.644 -1.753 1.00 0.00 H new ATOM 0 HE2 MET A 8 19.455 13.194 -2.776 1.00 0.00 H new ATOM 0 HE3 MET A 8 18.205 14.459 -2.848 1.00 0.00 H new ATOM 119 N GLU A 9 16.813 8.222 -0.120 1.00 0.00 N ATOM 120 CA GLU A 9 17.004 7.835 1.273 1.00 0.00 C ATOM 121 C GLU A 9 16.434 6.443 1.521 1.00 0.00 C ATOM 122 O GLU A 9 16.984 5.664 2.300 1.00 0.00 O ATOM 123 CB GLU A 9 16.337 8.848 2.206 1.00 0.00 C ATOM 124 CG GLU A 9 16.868 8.803 3.630 1.00 0.00 C ATOM 125 CD GLU A 9 16.655 10.108 4.372 1.00 0.00 C ATOM 126 OE1 GLU A 9 15.498 10.576 4.429 1.00 0.00 O ATOM 127 OE2 GLU A 9 17.644 10.662 4.896 1.00 0.00 O ATOM 0 H GLU A 9 16.097 7.685 -0.610 1.00 0.00 H new ATOM 0 HA GLU A 9 18.074 7.819 1.481 1.00 0.00 H new ATOM 0 HB2 GLU A 9 16.482 9.851 1.804 1.00 0.00 H new ATOM 0 HB3 GLU A 9 15.263 8.663 2.221 1.00 0.00 H new ATOM 0 HG2 GLU A 9 16.375 7.996 4.172 1.00 0.00 H new ATOM 0 HG3 GLU A 9 17.933 8.570 3.610 1.00 0.00 H new ATOM 134 N VAL A 10 15.332 6.137 0.845 1.00 0.00 N ATOM 135 CA VAL A 10 14.684 4.838 0.981 1.00 0.00 C ATOM 136 C VAL A 10 15.246 3.846 -0.032 1.00 0.00 C ATOM 137 O VAL A 10 15.334 4.147 -1.224 1.00 0.00 O ATOM 138 CB VAL A 10 13.159 4.948 0.794 1.00 0.00 C ATOM 139 CG1 VAL A 10 12.482 3.623 1.108 1.00 0.00 C ATOM 140 CG2 VAL A 10 12.596 6.062 1.665 1.00 0.00 C ATOM 0 H VAL A 10 14.868 6.773 0.196 1.00 0.00 H new ATOM 0 HA VAL A 10 14.887 4.480 1.990 1.00 0.00 H new ATOM 0 HB VAL A 10 12.956 5.192 -0.249 1.00 0.00 H new ATOM 0 HG11 VAL A 10 11.405 3.723 0.970 1.00 0.00 H new ATOM 0 HG12 VAL A 10 12.864 2.852 0.439 1.00 0.00 H new ATOM 0 HG13 VAL A 10 12.691 3.343 2.141 1.00 0.00 H new ATOM 0 HG21 VAL A 10 11.517 6.127 1.521 1.00 0.00 H new ATOM 0 HG22 VAL A 10 12.810 5.849 2.712 1.00 0.00 H new ATOM 0 HG23 VAL A 10 13.057 7.010 1.386 1.00 0.00 H new ATOM 150 N SER A 11 15.635 2.670 0.448 1.00 0.00 N ATOM 151 CA SER A 11 16.198 1.641 -0.418 1.00 0.00 C ATOM 152 C SER A 11 15.545 0.286 -0.173 1.00 0.00 C ATOM 153 O SER A 11 15.950 -0.457 0.720 1.00 0.00 O ATOM 154 CB SER A 11 17.709 1.536 -0.198 1.00 0.00 C ATOM 155 OG SER A 11 18.133 2.394 0.846 1.00 0.00 O ATOM 0 H SER A 11 15.571 2.406 1.431 1.00 0.00 H new ATOM 0 HA SER A 11 16.000 1.930 -1.450 1.00 0.00 H new ATOM 0 HB2 SER A 11 17.974 0.506 0.043 1.00 0.00 H new ATOM 0 HB3 SER A 11 18.232 1.793 -1.119 1.00 0.00 H new ATOM 0 HG SER A 11 19.101 2.307 0.968 1.00 0.00 H new ATOM 161 N CYS A 12 14.546 -0.034 -0.989 1.00 0.00 N ATOM 162 CA CYS A 12 13.849 -1.309 -0.885 1.00 0.00 C ATOM 163 C CYS A 12 14.372 -2.265 -1.954 1.00 0.00 C ATOM 164 O CYS A 12 13.961 -2.195 -3.112 1.00 0.00 O ATOM 165 CB CYS A 12 12.339 -1.112 -1.044 1.00 0.00 C ATOM 166 SG CYS A 12 11.656 0.250 -0.043 1.00 0.00 S ATOM 0 H CYS A 12 14.201 0.575 -1.731 1.00 0.00 H new ATOM 0 HA CYS A 12 14.035 -1.734 0.101 1.00 0.00 H new ATOM 0 HB2 CYS A 12 12.117 -0.923 -2.094 1.00 0.00 H new ATOM 0 HB3 CYS A 12 11.832 -2.038 -0.772 1.00 0.00 H new ATOM 171 N PRO A 13 15.312 -3.155 -1.587 1.00 0.00 N ATOM 172 CA PRO A 13 15.913 -4.100 -2.530 1.00 0.00 C ATOM 173 C PRO A 13 15.046 -5.328 -2.795 1.00 0.00 C ATOM 174 O PRO A 13 13.824 -5.288 -2.642 1.00 0.00 O ATOM 175 CB PRO A 13 17.207 -4.489 -1.821 1.00 0.00 C ATOM 176 CG PRO A 13 16.859 -4.435 -0.376 1.00 0.00 C ATOM 177 CD PRO A 13 15.885 -3.294 -0.232 1.00 0.00 C ATOM 0 HA PRO A 13 16.051 -3.662 -3.519 1.00 0.00 H new ATOM 0 HB2 PRO A 13 17.538 -5.485 -2.114 1.00 0.00 H new ATOM 0 HB3 PRO A 13 18.016 -3.800 -2.062 1.00 0.00 H new ATOM 0 HG2 PRO A 13 16.414 -5.373 -0.045 1.00 0.00 H new ATOM 0 HG3 PRO A 13 17.747 -4.271 0.234 1.00 0.00 H new ATOM 0 HD2 PRO A 13 15.116 -3.514 0.508 1.00 0.00 H new ATOM 0 HD3 PRO A 13 16.383 -2.379 0.089 1.00 0.00 H new ATOM 185 N ASP A 14 15.696 -6.411 -3.215 1.00 0.00 N ATOM 186 CA ASP A 14 15.009 -7.660 -3.531 1.00 0.00 C ATOM 187 C ASP A 14 14.071 -8.094 -2.410 1.00 0.00 C ATOM 188 O ASP A 14 14.470 -8.184 -1.249 1.00 0.00 O ATOM 189 CB ASP A 14 16.029 -8.764 -3.811 1.00 0.00 C ATOM 190 CG ASP A 14 15.795 -9.443 -5.147 1.00 0.00 C ATOM 191 OD1 ASP A 14 14.731 -10.074 -5.313 1.00 0.00 O ATOM 192 OD2 ASP A 14 16.676 -9.342 -6.026 1.00 0.00 O ATOM 0 H ASP A 14 16.707 -6.448 -3.345 1.00 0.00 H new ATOM 0 HA ASP A 14 14.404 -7.485 -4.421 1.00 0.00 H new ATOM 0 HB2 ASP A 14 17.033 -8.340 -3.793 1.00 0.00 H new ATOM 0 HB3 ASP A 14 15.983 -9.508 -3.016 1.00 0.00 H new ATOM 197 N GLY A 15 12.823 -8.374 -2.776 1.00 0.00 N ATOM 198 CA GLY A 15 11.838 -8.808 -1.806 1.00 0.00 C ATOM 199 C GLY A 15 11.225 -7.657 -1.036 1.00 0.00 C ATOM 200 O GLY A 15 10.485 -7.873 -0.078 1.00 0.00 O ATOM 0 H GLY A 15 12.477 -8.307 -3.733 1.00 0.00 H new ATOM 0 HA2 GLY A 15 11.048 -9.358 -2.318 1.00 0.00 H new ATOM 0 HA3 GLY A 15 12.305 -9.500 -1.105 1.00 0.00 H new ATOM 204 N TYR A 16 11.532 -6.432 -1.450 1.00 0.00 N ATOM 205 CA TYR A 16 11.002 -5.247 -0.783 1.00 0.00 C ATOM 206 C TYR A 16 10.213 -4.374 -1.750 1.00 0.00 C ATOM 207 O TYR A 16 10.435 -4.406 -2.962 1.00 0.00 O ATOM 208 CB TYR A 16 12.135 -4.426 -0.171 1.00 0.00 C ATOM 209 CG TYR A 16 12.823 -5.104 0.986 1.00 0.00 C ATOM 210 CD1 TYR A 16 13.882 -5.976 0.772 1.00 0.00 C ATOM 211 CD2 TYR A 16 12.416 -4.869 2.292 1.00 0.00 C ATOM 212 CE1 TYR A 16 14.517 -6.596 1.829 1.00 0.00 C ATOM 213 CE2 TYR A 16 13.047 -5.483 3.354 1.00 0.00 C ATOM 214 CZ TYR A 16 14.097 -6.348 3.119 1.00 0.00 C ATOM 215 OH TYR A 16 14.729 -6.961 4.176 1.00 0.00 O ATOM 0 H TYR A 16 12.143 -6.234 -2.242 1.00 0.00 H new ATOM 0 HA TYR A 16 10.332 -5.588 0.006 1.00 0.00 H new ATOM 0 HB2 TYR A 16 12.873 -4.210 -0.944 1.00 0.00 H new ATOM 0 HB3 TYR A 16 11.736 -3.469 0.166 1.00 0.00 H new ATOM 0 HD1 TYR A 16 14.214 -6.172 -0.237 1.00 0.00 H new ATOM 0 HD2 TYR A 16 11.593 -4.195 2.480 1.00 0.00 H new ATOM 0 HE1 TYR A 16 15.339 -7.272 1.647 1.00 0.00 H new ATOM 0 HE2 TYR A 16 12.721 -5.288 4.365 1.00 0.00 H new ATOM 0 HH TYR A 16 14.311 -6.677 5.016 1.00 0.00 H new ATOM 225 N THR A 17 9.301 -3.587 -1.197 1.00 0.00 N ATOM 226 CA THR A 17 8.476 -2.685 -1.987 1.00 0.00 C ATOM 227 C THR A 17 8.566 -1.268 -1.434 1.00 0.00 C ATOM 228 O THR A 17 8.554 -1.068 -0.222 1.00 0.00 O ATOM 229 CB THR A 17 7.003 -3.137 -1.988 1.00 0.00 C ATOM 230 OG1 THR A 17 6.894 -4.444 -2.565 1.00 0.00 O ATOM 231 CG2 THR A 17 6.133 -2.162 -2.767 1.00 0.00 C ATOM 0 H THR A 17 9.113 -3.556 -0.195 1.00 0.00 H new ATOM 0 HA THR A 17 8.849 -2.704 -3.011 1.00 0.00 H new ATOM 0 HB THR A 17 6.655 -3.162 -0.955 1.00 0.00 H new ATOM 0 HG1 THR A 17 7.041 -5.121 -1.872 1.00 0.00 H new ATOM 0 HG21 THR A 17 5.099 -2.505 -2.752 1.00 0.00 H new ATOM 0 HG22 THR A 17 6.195 -1.174 -2.310 1.00 0.00 H new ATOM 0 HG23 THR A 17 6.482 -2.107 -3.798 1.00 0.00 H new ATOM 239 N CYS A 18 8.657 -0.283 -2.320 1.00 0.00 N ATOM 240 CA CYS A 18 8.748 1.105 -1.889 1.00 0.00 C ATOM 241 C CYS A 18 7.413 1.814 -2.087 1.00 0.00 C ATOM 242 O CYS A 18 6.943 1.987 -3.212 1.00 0.00 O ATOM 243 CB CYS A 18 9.869 1.834 -2.640 1.00 0.00 C ATOM 244 SG CYS A 18 9.465 2.294 -4.357 1.00 0.00 S ATOM 0 H CYS A 18 8.670 -0.418 -3.331 1.00 0.00 H new ATOM 0 HA CYS A 18 8.989 1.120 -0.826 1.00 0.00 H new ATOM 0 HB2 CYS A 18 10.129 2.737 -2.088 1.00 0.00 H new ATOM 0 HB3 CYS A 18 10.755 1.199 -2.648 1.00 0.00 H new ATOM 249 N CYS A 19 6.793 2.206 -0.978 1.00 0.00 N ATOM 250 CA CYS A 19 5.502 2.879 -1.026 1.00 0.00 C ATOM 251 C CYS A 19 5.341 3.849 0.138 1.00 0.00 C ATOM 252 O CYS A 19 5.724 3.545 1.268 1.00 0.00 O ATOM 253 CB CYS A 19 4.374 1.848 -1.002 1.00 0.00 C ATOM 254 SG CYS A 19 2.914 2.307 -1.990 1.00 0.00 S ATOM 0 H CYS A 19 7.164 2.069 -0.038 1.00 0.00 H new ATOM 0 HA CYS A 19 5.453 3.450 -1.953 1.00 0.00 H new ATOM 0 HB2 CYS A 19 4.760 0.896 -1.367 1.00 0.00 H new ATOM 0 HB3 CYS A 19 4.064 1.691 0.031 1.00 0.00 H new ATOM 259 N ARG A 20 4.767 5.013 -0.148 1.00 0.00 N ATOM 260 CA ARG A 20 4.550 6.034 0.870 1.00 0.00 C ATOM 261 C ARG A 20 3.801 5.460 2.070 1.00 0.00 C ATOM 262 O ARG A 20 2.972 4.560 1.927 1.00 0.00 O ATOM 263 CB ARG A 20 3.770 7.210 0.279 1.00 0.00 C ATOM 264 CG ARG A 20 4.614 8.112 -0.604 1.00 0.00 C ATOM 265 CD ARG A 20 5.386 9.133 0.216 1.00 0.00 C ATOM 266 NE ARG A 20 5.633 10.363 -0.533 1.00 0.00 N ATOM 267 CZ ARG A 20 6.183 11.452 -0.004 1.00 0.00 C ATOM 268 NH1 ARG A 20 6.542 11.466 1.272 1.00 0.00 N ATOM 269 NH2 ARG A 20 6.374 12.530 -0.754 1.00 0.00 N ATOM 0 H ARG A 20 4.443 5.273 -1.080 1.00 0.00 H new ATOM 0 HA ARG A 20 5.524 6.386 1.211 1.00 0.00 H new ATOM 0 HB2 ARG A 20 2.933 6.825 -0.303 1.00 0.00 H new ATOM 0 HB3 ARG A 20 3.348 7.801 1.092 1.00 0.00 H new ATOM 0 HG2 ARG A 20 5.312 7.506 -1.183 1.00 0.00 H new ATOM 0 HG3 ARG A 20 3.972 8.628 -1.318 1.00 0.00 H new ATOM 0 HD2 ARG A 20 4.828 9.367 1.123 1.00 0.00 H new ATOM 0 HD3 ARG A 20 6.337 8.702 0.529 1.00 0.00 H new ATOM 0 HE ARG A 20 5.368 10.388 -1.518 1.00 0.00 H new ATOM 0 HH11 ARG A 20 6.397 10.639 1.852 1.00 0.00 H new ATOM 0 HH12 ARG A 20 6.964 12.303 1.674 1.00 0.00 H new ATOM 0 HH21 ARG A 20 6.099 12.523 -1.736 1.00 0.00 H new ATOM 0 HH22 ARG A 20 6.796 13.365 -0.348 1.00 0.00 H new ATOM 283 N LEU A 21 4.102 5.988 3.252 1.00 0.00 N ATOM 284 CA LEU A 21 3.464 5.536 4.481 1.00 0.00 C ATOM 285 C LEU A 21 2.441 6.561 4.962 1.00 0.00 C ATOM 286 O LEU A 21 1.262 6.485 4.615 1.00 0.00 O ATOM 287 CB LEU A 21 4.516 5.299 5.567 1.00 0.00 C ATOM 288 CG LEU A 21 5.375 4.047 5.381 1.00 0.00 C ATOM 289 CD1 LEU A 21 6.797 4.301 5.856 1.00 0.00 C ATOM 290 CD2 LEU A 21 4.766 2.869 6.125 1.00 0.00 C ATOM 0 H LEU A 21 4.787 6.732 3.384 1.00 0.00 H new ATOM 0 HA LEU A 21 2.948 4.598 4.276 1.00 0.00 H new ATOM 0 HB2 LEU A 21 5.173 6.168 5.609 1.00 0.00 H new ATOM 0 HB3 LEU A 21 4.011 5.234 6.531 1.00 0.00 H new ATOM 0 HG LEU A 21 5.406 3.804 4.319 1.00 0.00 H new ATOM 0 HD11 LEU A 21 7.394 3.400 5.716 1.00 0.00 H new ATOM 0 HD12 LEU A 21 7.233 5.118 5.280 1.00 0.00 H new ATOM 0 HD13 LEU A 21 6.785 4.568 6.913 1.00 0.00 H new ATOM 0 HD21 LEU A 21 5.390 1.987 5.982 1.00 0.00 H new ATOM 0 HD22 LEU A 21 4.705 3.102 7.188 1.00 0.00 H new ATOM 0 HD23 LEU A 21 3.766 2.673 5.739 1.00 0.00 H new ATOM 302 N GLN A 22 2.906 7.523 5.752 1.00 0.00 N ATOM 303 CA GLN A 22 2.036 8.571 6.272 1.00 0.00 C ATOM 304 C GLN A 22 2.088 9.798 5.370 1.00 0.00 C ATOM 305 O GLN A 22 1.888 10.925 5.824 1.00 0.00 O ATOM 306 CB GLN A 22 2.445 8.947 7.699 1.00 0.00 C ATOM 307 CG GLN A 22 3.949 9.046 7.899 1.00 0.00 C ATOM 308 CD GLN A 22 4.331 10.077 8.944 1.00 0.00 C ATOM 309 OE1 GLN A 22 5.105 10.995 8.674 1.00 0.00 O ATOM 310 NE2 GLN A 22 3.787 9.928 10.147 1.00 0.00 N ATOM 0 H GLN A 22 3.880 7.598 6.046 1.00 0.00 H new ATOM 0 HA GLN A 22 1.014 8.193 6.291 1.00 0.00 H new ATOM 0 HB2 GLN A 22 1.990 9.903 7.958 1.00 0.00 H new ATOM 0 HB3 GLN A 22 2.044 8.205 8.390 1.00 0.00 H new ATOM 0 HG2 GLN A 22 4.337 8.072 8.196 1.00 0.00 H new ATOM 0 HG3 GLN A 22 4.422 9.302 6.951 1.00 0.00 H new ATOM 0 HE21 GLN A 22 3.150 9.152 10.326 1.00 0.00 H new ATOM 0 HE22 GLN A 22 4.006 10.590 10.891 1.00 0.00 H new ATOM 319 N SER A 23 2.364 9.562 4.088 1.00 0.00 N ATOM 320 CA SER A 23 2.451 10.635 3.102 1.00 0.00 C ATOM 321 C SER A 23 3.610 11.575 3.414 1.00 0.00 C ATOM 322 O SER A 23 3.751 12.629 2.794 1.00 0.00 O ATOM 323 CB SER A 23 1.141 11.418 3.051 1.00 0.00 C ATOM 324 OG SER A 23 0.848 11.841 1.730 1.00 0.00 O ATOM 0 H SER A 23 2.532 8.631 3.708 1.00 0.00 H new ATOM 0 HA SER A 23 2.632 10.181 2.128 1.00 0.00 H new ATOM 0 HB2 SER A 23 0.328 10.796 3.425 1.00 0.00 H new ATOM 0 HB3 SER A 23 1.207 12.286 3.707 1.00 0.00 H new ATOM 0 HG SER A 23 0.004 12.338 1.726 1.00 0.00 H new ATOM 330 N GLY A 24 4.441 11.182 4.372 1.00 0.00 N ATOM 331 CA GLY A 24 5.581 11.994 4.746 1.00 0.00 C ATOM 332 C GLY A 24 6.888 11.384 4.286 1.00 0.00 C ATOM 333 O GLY A 24 7.922 12.050 4.268 1.00 0.00 O ATOM 0 H GLY A 24 4.344 10.313 4.897 1.00 0.00 H new ATOM 0 HA2 GLY A 24 5.474 12.989 4.315 1.00 0.00 H new ATOM 0 HA3 GLY A 24 5.599 12.116 5.829 1.00 0.00 H new ATOM 337 N ALA A 25 6.836 10.109 3.908 1.00 0.00 N ATOM 338 CA ALA A 25 8.021 9.398 3.441 1.00 0.00 C ATOM 339 C ALA A 25 7.648 8.054 2.826 1.00 0.00 C ATOM 340 O ALA A 25 6.476 7.675 2.804 1.00 0.00 O ATOM 341 CB ALA A 25 9.006 9.202 4.585 1.00 0.00 C ATOM 0 H ALA A 25 5.985 9.547 3.916 1.00 0.00 H new ATOM 0 HA ALA A 25 8.495 10.003 2.668 1.00 0.00 H new ATOM 0 HB1 ALA A 25 9.885 8.670 4.221 1.00 0.00 H new ATOM 0 HB2 ALA A 25 9.306 10.174 4.977 1.00 0.00 H new ATOM 0 HB3 ALA A 25 8.533 8.622 5.377 1.00 0.00 H new ATOM 347 N TRP A 26 8.649 7.337 2.327 1.00 0.00 N ATOM 348 CA TRP A 26 8.421 6.036 1.711 1.00 0.00 C ATOM 349 C TRP A 26 8.786 4.910 2.668 1.00 0.00 C ATOM 350 O TRP A 26 9.542 5.109 3.620 1.00 0.00 O ATOM 351 CB TRP A 26 9.228 5.908 0.419 1.00 0.00 C ATOM 352 CG TRP A 26 8.936 6.999 -0.562 1.00 0.00 C ATOM 353 CD1 TRP A 26 9.553 8.214 -0.646 1.00 0.00 C ATOM 354 CD2 TRP A 26 7.946 6.977 -1.594 1.00 0.00 C ATOM 355 NE1 TRP A 26 9.005 8.949 -1.668 1.00 0.00 N ATOM 356 CE2 TRP A 26 8.016 8.212 -2.265 1.00 0.00 C ATOM 357 CE3 TRP A 26 7.007 6.032 -2.014 1.00 0.00 C ATOM 358 CZ2 TRP A 26 7.180 8.526 -3.332 1.00 0.00 C ATOM 359 CZ3 TRP A 26 6.177 6.344 -3.073 1.00 0.00 C ATOM 360 CH2 TRP A 26 6.269 7.582 -3.722 1.00 0.00 C ATOM 0 H TRP A 26 9.625 7.635 2.337 1.00 0.00 H new ATOM 0 HA TRP A 26 7.360 5.957 1.474 1.00 0.00 H new ATOM 0 HB2 TRP A 26 10.291 5.917 0.659 1.00 0.00 H new ATOM 0 HB3 TRP A 26 9.014 4.944 -0.043 1.00 0.00 H new ATOM 0 HD1 TRP A 26 10.354 8.548 -0.003 1.00 0.00 H new ATOM 0 HE1 TRP A 26 9.288 9.891 -1.939 1.00 0.00 H new ATOM 0 HE3 TRP A 26 6.931 5.075 -1.520 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 7.248 9.480 -3.834 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 5.446 5.622 -3.406 1.00 0.00 H new ATOM 0 HH2 TRP A 26 5.607 7.796 -4.548 1.00 0.00 H new ATOM 371 N GLY A 27 8.242 3.726 2.411 1.00 0.00 N ATOM 372 CA GLY A 27 8.519 2.584 3.259 1.00 0.00 C ATOM 373 C GLY A 27 8.841 1.336 2.465 1.00 0.00 C ATOM 374 O GLY A 27 8.439 1.206 1.307 1.00 0.00 O ATOM 0 H GLY A 27 7.614 3.537 1.630 1.00 0.00 H new ATOM 0 HA2 GLY A 27 9.356 2.818 3.916 1.00 0.00 H new ATOM 0 HA3 GLY A 27 7.657 2.392 3.897 1.00 0.00 H new ATOM 378 N CYS A 28 9.566 0.415 3.093 1.00 0.00 N ATOM 379 CA CYS A 28 9.948 -0.835 2.449 1.00 0.00 C ATOM 380 C CYS A 28 9.116 -1.997 2.981 1.00 0.00 C ATOM 381 O CYS A 28 9.227 -2.370 4.150 1.00 0.00 O ATOM 382 CB CYS A 28 11.436 -1.114 2.665 1.00 0.00 C ATOM 383 SG CYS A 28 12.546 0.021 1.769 1.00 0.00 S ATOM 0 H CYS A 28 9.901 0.513 4.051 1.00 0.00 H new ATOM 0 HA CYS A 28 9.758 -0.736 1.380 1.00 0.00 H new ATOM 0 HB2 CYS A 28 11.655 -1.052 3.731 1.00 0.00 H new ATOM 0 HB3 CYS A 28 11.652 -2.136 2.354 1.00 0.00 H new ATOM 388 N CYS A 29 8.289 -2.569 2.112 1.00 0.00 N ATOM 389 CA CYS A 29 7.441 -3.695 2.482 1.00 0.00 C ATOM 390 C CYS A 29 8.014 -4.988 1.904 1.00 0.00 C ATOM 391 O CYS A 29 8.156 -5.120 0.688 1.00 0.00 O ATOM 392 CB CYS A 29 6.010 -3.472 1.975 1.00 0.00 C ATOM 393 SG CYS A 29 4.726 -4.349 2.930 1.00 0.00 S ATOM 0 H CYS A 29 8.188 -2.269 1.142 1.00 0.00 H new ATOM 0 HA CYS A 29 7.414 -3.776 3.569 1.00 0.00 H new ATOM 0 HB2 CYS A 29 5.793 -2.404 1.994 1.00 0.00 H new ATOM 0 HB3 CYS A 29 5.953 -3.791 0.934 1.00 0.00 H new ATOM 398 N PRO A 30 8.366 -5.955 2.771 1.00 0.00 N ATOM 399 CA PRO A 30 8.943 -7.238 2.344 1.00 0.00 C ATOM 400 C PRO A 30 7.906 -8.169 1.729 1.00 0.00 C ATOM 401 O PRO A 30 7.583 -9.215 2.293 1.00 0.00 O ATOM 402 CB PRO A 30 9.472 -7.822 3.649 1.00 0.00 C ATOM 403 CG PRO A 30 8.544 -7.285 4.674 1.00 0.00 C ATOM 404 CD PRO A 30 8.245 -5.878 4.240 1.00 0.00 C ATOM 0 HA PRO A 30 9.700 -7.111 1.570 1.00 0.00 H new ATOM 0 HB2 PRO A 30 9.464 -8.912 3.633 1.00 0.00 H new ATOM 0 HB3 PRO A 30 10.500 -7.514 3.838 1.00 0.00 H new ATOM 0 HG2 PRO A 30 7.633 -7.881 4.731 1.00 0.00 H new ATOM 0 HG3 PRO A 30 8.999 -7.303 5.664 1.00 0.00 H new ATOM 0 HD2 PRO A 30 7.248 -5.563 4.548 1.00 0.00 H new ATOM 0 HD3 PRO A 30 8.950 -5.165 4.667 1.00 0.00 H new ATOM 412 N PHE A 31 7.384 -7.780 0.575 1.00 0.00 N ATOM 413 CA PHE A 31 6.378 -8.577 -0.115 1.00 0.00 C ATOM 414 C PHE A 31 6.266 -8.169 -1.583 1.00 0.00 C ATOM 415 O PHE A 31 7.070 -7.381 -2.081 1.00 0.00 O ATOM 416 CB PHE A 31 5.025 -8.425 0.596 1.00 0.00 C ATOM 417 CG PHE A 31 4.208 -7.238 0.148 1.00 0.00 C ATOM 418 CD1 PHE A 31 4.797 -5.997 -0.057 1.00 0.00 C ATOM 419 CD2 PHE A 31 2.844 -7.368 -0.066 1.00 0.00 C ATOM 420 CE1 PHE A 31 4.044 -4.915 -0.468 1.00 0.00 C ATOM 421 CE2 PHE A 31 2.087 -6.287 -0.476 1.00 0.00 C ATOM 422 CZ PHE A 31 2.687 -5.060 -0.678 1.00 0.00 C ATOM 0 H PHE A 31 7.640 -6.917 0.096 1.00 0.00 H new ATOM 0 HA PHE A 31 6.680 -9.624 -0.087 1.00 0.00 H new ATOM 0 HB2 PHE A 31 4.442 -9.332 0.436 1.00 0.00 H new ATOM 0 HB3 PHE A 31 5.201 -8.344 1.669 1.00 0.00 H new ATOM 0 HD1 PHE A 31 5.858 -5.877 0.107 1.00 0.00 H new ATOM 0 HD2 PHE A 31 2.368 -8.325 0.090 1.00 0.00 H new ATOM 0 HE1 PHE A 31 4.516 -3.956 -0.625 1.00 0.00 H new ATOM 0 HE2 PHE A 31 1.026 -6.402 -0.639 1.00 0.00 H new ATOM 0 HZ PHE A 31 2.096 -4.215 -1.000 1.00 0.00 H new ATOM 432 N THR A 32 5.257 -8.701 -2.266 1.00 0.00 N ATOM 433 CA THR A 32 5.033 -8.381 -3.669 1.00 0.00 C ATOM 434 C THR A 32 4.299 -7.052 -3.803 1.00 0.00 C ATOM 435 O THR A 32 3.280 -6.834 -3.151 1.00 0.00 O ATOM 436 CB THR A 32 4.218 -9.481 -4.372 1.00 0.00 C ATOM 437 OG1 THR A 32 4.186 -10.660 -3.559 1.00 0.00 O ATOM 438 CG2 THR A 32 4.814 -9.814 -5.731 1.00 0.00 C ATOM 0 H THR A 32 4.582 -9.355 -1.869 1.00 0.00 H new ATOM 0 HA THR A 32 6.010 -8.310 -4.146 1.00 0.00 H new ATOM 0 HB THR A 32 3.203 -9.112 -4.520 1.00 0.00 H new ATOM 0 HG1 THR A 32 3.664 -11.355 -4.012 1.00 0.00 H new ATOM 0 HG21 THR A 32 4.220 -10.594 -6.208 1.00 0.00 H new ATOM 0 HG22 THR A 32 4.812 -8.922 -6.358 1.00 0.00 H new ATOM 0 HG23 THR A 32 5.838 -10.165 -5.603 1.00 0.00 H new ATOM 446 N GLN A 33 4.827 -6.166 -4.645 1.00 0.00 N ATOM 447 CA GLN A 33 4.226 -4.851 -4.856 1.00 0.00 C ATOM 448 C GLN A 33 2.716 -4.954 -5.057 1.00 0.00 C ATOM 449 O GLN A 33 2.247 -5.473 -6.070 1.00 0.00 O ATOM 450 CB GLN A 33 4.865 -4.163 -6.063 1.00 0.00 C ATOM 451 CG GLN A 33 4.428 -2.717 -6.238 1.00 0.00 C ATOM 452 CD GLN A 33 5.194 -2.005 -7.336 1.00 0.00 C ATOM 453 OE1 GLN A 33 4.608 -1.311 -8.167 1.00 0.00 O ATOM 454 NE2 GLN A 33 6.510 -2.173 -7.343 1.00 0.00 N ATOM 0 H GLN A 33 5.671 -6.335 -5.193 1.00 0.00 H new ATOM 0 HA GLN A 33 4.410 -4.255 -3.962 1.00 0.00 H new ATOM 0 HB2 GLN A 33 5.949 -4.196 -5.958 1.00 0.00 H new ATOM 0 HB3 GLN A 33 4.614 -4.722 -6.965 1.00 0.00 H new ATOM 0 HG2 GLN A 33 3.363 -2.688 -6.466 1.00 0.00 H new ATOM 0 HG3 GLN A 33 4.567 -2.183 -5.298 1.00 0.00 H new ATOM 0 HE21 GLN A 33 6.953 -2.757 -6.634 1.00 0.00 H new ATOM 0 HE22 GLN A 33 7.078 -1.718 -8.057 1.00 0.00 H new ATOM 463 N ALA A 34 1.963 -4.453 -4.082 1.00 0.00 N ATOM 464 CA ALA A 34 0.505 -4.482 -4.142 1.00 0.00 C ATOM 465 C ALA A 34 -0.097 -3.417 -3.236 1.00 0.00 C ATOM 466 O ALA A 34 -0.774 -2.498 -3.697 1.00 0.00 O ATOM 467 CB ALA A 34 -0.013 -5.861 -3.756 1.00 0.00 C ATOM 0 H ALA A 34 2.340 -4.021 -3.238 1.00 0.00 H new ATOM 0 HA ALA A 34 0.202 -4.268 -5.167 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -1.102 -5.868 -3.805 1.00 0.00 H new ATOM 0 HB2 ALA A 34 0.386 -6.605 -4.445 1.00 0.00 H new ATOM 0 HB3 ALA A 34 0.306 -6.098 -2.741 1.00 0.00 H new ATOM 473 N VAL A 35 0.163 -3.550 -1.946 1.00 0.00 N ATOM 474 CA VAL A 35 -0.340 -2.608 -0.952 1.00 0.00 C ATOM 475 C VAL A 35 0.803 -1.807 -0.335 1.00 0.00 C ATOM 476 O VAL A 35 1.961 -1.968 -0.721 1.00 0.00 O ATOM 477 CB VAL A 35 -1.114 -3.329 0.171 1.00 0.00 C ATOM 478 CG1 VAL A 35 -2.334 -2.520 0.583 1.00 0.00 C ATOM 479 CG2 VAL A 35 -1.523 -4.728 -0.267 1.00 0.00 C ATOM 0 H VAL A 35 0.725 -4.308 -1.557 1.00 0.00 H new ATOM 0 HA VAL A 35 -1.020 -1.932 -1.470 1.00 0.00 H new ATOM 0 HB VAL A 35 -0.454 -3.422 1.034 1.00 0.00 H new ATOM 0 HG11 VAL A 35 -2.867 -3.044 1.376 1.00 0.00 H new ATOM 0 HG12 VAL A 35 -2.017 -1.542 0.944 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -2.993 -2.393 -0.276 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -2.067 -5.218 0.541 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -2.162 -4.661 -1.147 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -0.633 -5.309 -0.508 1.00 0.00 H new ATOM 489 N CYS A 36 0.475 -0.944 0.625 1.00 0.00 N ATOM 490 CA CYS A 36 1.482 -0.123 1.291 1.00 0.00 C ATOM 491 C CYS A 36 1.094 0.145 2.743 1.00 0.00 C ATOM 492 O CYS A 36 1.658 -0.448 3.663 1.00 0.00 O ATOM 493 CB CYS A 36 1.682 1.206 0.551 1.00 0.00 C ATOM 494 SG CYS A 36 1.447 1.112 -1.254 1.00 0.00 S ATOM 0 H CYS A 36 -0.478 -0.796 0.958 1.00 0.00 H new ATOM 0 HA CYS A 36 2.421 -0.676 1.276 1.00 0.00 H new ATOM 0 HB2 CYS A 36 0.987 1.941 0.957 1.00 0.00 H new ATOM 0 HB3 CYS A 36 2.688 1.572 0.755 1.00 0.00 H new ATOM 591 N CYS A 43 1.870 -5.652 4.625 1.00 0.00 N ATOM 592 CA CYS A 43 1.023 -4.729 3.882 1.00 0.00 C ATOM 593 C CYS A 43 -0.346 -5.355 3.623 1.00 0.00 C ATOM 594 O CYS A 43 -0.662 -5.740 2.497 1.00 0.00 O ATOM 595 CB CYS A 43 1.696 -4.348 2.560 1.00 0.00 C ATOM 596 SG CYS A 43 3.078 -3.168 2.737 1.00 0.00 S ATOM 0 HA CYS A 43 0.881 -3.826 4.476 1.00 0.00 H new ATOM 0 HB2 CYS A 43 2.066 -5.254 2.079 1.00 0.00 H new ATOM 0 HB3 CYS A 43 0.948 -3.917 1.895 1.00 0.00 H new ATOM 601 N CYS A 44 -1.147 -5.461 4.685 1.00 0.00 N ATOM 602 CA CYS A 44 -2.486 -6.046 4.605 1.00 0.00 C ATOM 603 C CYS A 44 -2.422 -7.539 4.281 1.00 0.00 C ATOM 604 O CYS A 44 -1.554 -7.984 3.531 1.00 0.00 O ATOM 605 CB CYS A 44 -3.338 -5.328 3.556 1.00 0.00 C ATOM 606 SG CYS A 44 -3.587 -3.551 3.875 1.00 0.00 S ATOM 0 H CYS A 44 -0.887 -5.146 5.620 1.00 0.00 H new ATOM 0 HA CYS A 44 -2.950 -5.921 5.583 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -2.867 -5.447 2.580 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -4.312 -5.815 3.502 1.00 0.00 H new ATOM 611 N PRO A 45 -3.348 -8.335 4.853 1.00 0.00 N ATOM 612 CA PRO A 45 -3.401 -9.788 4.630 1.00 0.00 C ATOM 613 C PRO A 45 -3.654 -10.151 3.165 1.00 0.00 C ATOM 614 O PRO A 45 -3.124 -9.513 2.255 1.00 0.00 O ATOM 615 CB PRO A 45 -4.575 -10.250 5.506 1.00 0.00 C ATOM 616 CG PRO A 45 -4.794 -9.146 6.482 1.00 0.00 C ATOM 617 CD PRO A 45 -4.409 -7.885 5.768 1.00 0.00 C ATOM 0 HA PRO A 45 -2.453 -10.265 4.880 1.00 0.00 H new ATOM 0 HB2 PRO A 45 -5.468 -10.428 4.906 1.00 0.00 H new ATOM 0 HB3 PRO A 45 -4.342 -11.185 6.015 1.00 0.00 H new ATOM 0 HG2 PRO A 45 -5.835 -9.110 6.805 1.00 0.00 H new ATOM 0 HG3 PRO A 45 -4.188 -9.289 7.376 1.00 0.00 H new ATOM 0 HD2 PRO A 45 -5.252 -7.453 5.228 1.00 0.00 H new ATOM 0 HD3 PRO A 45 -4.050 -7.123 6.460 1.00 0.00 H new ATOM 625 N ALA A 46 -4.461 -11.190 2.946 1.00 0.00 N ATOM 626 CA ALA A 46 -4.778 -11.652 1.597 1.00 0.00 C ATOM 627 C ALA A 46 -5.278 -10.512 0.710 1.00 0.00 C ATOM 628 O ALA A 46 -4.508 -9.925 -0.050 1.00 0.00 O ATOM 629 CB ALA A 46 -5.808 -12.771 1.655 1.00 0.00 C ATOM 0 H ALA A 46 -4.907 -11.728 3.689 1.00 0.00 H new ATOM 0 HA ALA A 46 -3.859 -12.034 1.152 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -6.037 -13.108 0.644 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -5.408 -13.604 2.233 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -6.718 -12.404 2.130 1.00 0.00 H new ATOM 635 N GLY A 47 -6.571 -10.211 0.803 1.00 0.00 N ATOM 636 CA GLY A 47 -7.143 -9.151 -0.007 1.00 0.00 C ATOM 637 C GLY A 47 -7.809 -8.071 0.822 1.00 0.00 C ATOM 638 O GLY A 47 -8.899 -7.606 0.488 1.00 0.00 O ATOM 0 H GLY A 47 -7.230 -10.681 1.423 1.00 0.00 H new ATOM 0 HA2 GLY A 47 -6.359 -8.703 -0.617 1.00 0.00 H new ATOM 0 HA3 GLY A 47 -7.874 -9.579 -0.693 1.00 0.00 H new ATOM 642 N PHE A 48 -7.151 -7.669 1.904 1.00 0.00 N ATOM 643 CA PHE A 48 -7.680 -6.636 2.783 1.00 0.00 C ATOM 644 C PHE A 48 -7.144 -5.268 2.374 1.00 0.00 C ATOM 645 O PHE A 48 -5.963 -5.124 2.062 1.00 0.00 O ATOM 646 CB PHE A 48 -7.304 -6.933 4.239 1.00 0.00 C ATOM 647 CG PHE A 48 -7.894 -8.208 4.787 1.00 0.00 C ATOM 648 CD1 PHE A 48 -7.832 -9.393 4.066 1.00 0.00 C ATOM 649 CD2 PHE A 48 -8.508 -8.220 6.028 1.00 0.00 C ATOM 650 CE1 PHE A 48 -8.371 -10.559 4.573 1.00 0.00 C ATOM 651 CE2 PHE A 48 -9.049 -9.385 6.540 1.00 0.00 C ATOM 652 CZ PHE A 48 -8.981 -10.556 5.812 1.00 0.00 C ATOM 0 H PHE A 48 -6.248 -8.045 2.193 1.00 0.00 H new ATOM 0 HA PHE A 48 -8.766 -6.629 2.695 1.00 0.00 H new ATOM 0 HB2 PHE A 48 -6.218 -6.986 4.317 1.00 0.00 H new ATOM 0 HB3 PHE A 48 -7.628 -6.100 4.862 1.00 0.00 H new ATOM 0 HD1 PHE A 48 -7.356 -9.403 3.096 1.00 0.00 H new ATOM 0 HD2 PHE A 48 -8.565 -7.308 6.603 1.00 0.00 H new ATOM 0 HE1 PHE A 48 -8.315 -11.473 4.001 1.00 0.00 H new ATOM 0 HE2 PHE A 48 -9.525 -9.379 7.510 1.00 0.00 H new ATOM 0 HZ PHE A 48 -9.403 -11.467 6.210 1.00 0.00 H new ATOM 662 N THR A 49 -8.017 -4.266 2.370 1.00 0.00 N ATOM 663 CA THR A 49 -7.624 -2.915 1.990 1.00 0.00 C ATOM 664 C THR A 49 -7.448 -2.025 3.215 1.00 0.00 C ATOM 665 O THR A 49 -8.305 -1.992 4.099 1.00 0.00 O ATOM 666 CB THR A 49 -8.657 -2.275 1.045 1.00 0.00 C ATOM 667 OG1 THR A 49 -9.250 -3.281 0.215 1.00 0.00 O ATOM 668 CG2 THR A 49 -8.007 -1.213 0.171 1.00 0.00 C ATOM 0 H THR A 49 -9.000 -4.364 2.625 1.00 0.00 H new ATOM 0 HA THR A 49 -6.670 -2.999 1.469 1.00 0.00 H new ATOM 0 HB THR A 49 -9.428 -1.802 1.653 1.00 0.00 H new ATOM 0 HG1 THR A 49 -9.594 -2.868 -0.604 1.00 0.00 H new ATOM 0 HG21 THR A 49 -8.757 -0.775 -0.488 1.00 0.00 H new ATOM 0 HG22 THR A 49 -7.580 -0.434 0.802 1.00 0.00 H new ATOM 0 HG23 THR A 49 -7.218 -1.668 -0.428 1.00 0.00 H new ATOM 676 N CYS A 50 -6.330 -1.305 3.260 1.00 0.00 N ATOM 677 CA CYS A 50 -6.032 -0.412 4.375 1.00 0.00 C ATOM 678 C CYS A 50 -6.678 0.949 4.175 1.00 0.00 C ATOM 679 O CYS A 50 -6.499 1.591 3.139 1.00 0.00 O ATOM 680 CB CYS A 50 -4.522 -0.250 4.541 1.00 0.00 C ATOM 681 SG CYS A 50 -3.587 -0.313 2.979 1.00 0.00 S ATOM 0 H CYS A 50 -5.614 -1.323 2.534 1.00 0.00 H new ATOM 0 HA CYS A 50 -6.445 -0.860 5.279 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -4.322 0.702 5.033 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -4.155 -1.034 5.203 1.00 0.00 H new ATOM 0 HG CYS A 50 -3.111 -1.510 2.806 1.00 0.00 H new ATOM 686 N ASP A 51 -7.423 1.386 5.183 1.00 0.00 N ATOM 687 CA ASP A 51 -8.091 2.675 5.135 1.00 0.00 C ATOM 688 C ASP A 51 -7.129 3.775 5.574 1.00 0.00 C ATOM 689 O ASP A 51 -6.407 3.618 6.560 1.00 0.00 O ATOM 690 CB ASP A 51 -9.344 2.648 6.014 1.00 0.00 C ATOM 691 CG ASP A 51 -9.304 3.670 7.129 1.00 0.00 C ATOM 692 OD1 ASP A 51 -8.687 3.384 8.175 1.00 0.00 O ATOM 693 OD2 ASP A 51 -9.893 4.757 6.955 1.00 0.00 O ATOM 0 H ASP A 51 -7.578 0.863 6.045 1.00 0.00 H new ATOM 0 HA ASP A 51 -8.402 2.885 4.112 1.00 0.00 H new ATOM 0 HB2 ASP A 51 -10.221 2.830 5.393 1.00 0.00 H new ATOM 0 HB3 ASP A 51 -9.458 1.653 6.444 1.00 0.00 H new ATOM 698 N THR A 52 -7.108 4.867 4.810 1.00 0.00 N ATOM 699 CA THR A 52 -6.215 5.998 5.072 1.00 0.00 C ATOM 700 C THR A 52 -6.248 6.470 6.525 1.00 0.00 C ATOM 701 O THR A 52 -5.280 7.064 7.003 1.00 0.00 O ATOM 702 CB THR A 52 -6.551 7.193 4.158 1.00 0.00 C ATOM 703 OG1 THR A 52 -5.625 8.261 4.388 1.00 0.00 O ATOM 704 CG2 THR A 52 -7.971 7.683 4.406 1.00 0.00 C ATOM 0 H THR A 52 -7.707 4.993 3.994 1.00 0.00 H new ATOM 0 HA THR A 52 -5.211 5.629 4.860 1.00 0.00 H new ATOM 0 HB THR A 52 -6.474 6.863 3.122 1.00 0.00 H new ATOM 0 HG1 THR A 52 -5.844 9.016 3.803 1.00 0.00 H new ATOM 0 HG21 THR A 52 -8.185 8.526 3.750 1.00 0.00 H new ATOM 0 HG22 THR A 52 -8.675 6.876 4.201 1.00 0.00 H new ATOM 0 HG23 THR A 52 -8.071 7.997 5.445 1.00 0.00 H new ATOM 712 N GLN A 53 -7.352 6.226 7.222 1.00 0.00 N ATOM 713 CA GLN A 53 -7.473 6.654 8.614 1.00 0.00 C ATOM 714 C GLN A 53 -6.295 6.158 9.447 1.00 0.00 C ATOM 715 O GLN A 53 -5.831 6.856 10.349 1.00 0.00 O ATOM 716 CB GLN A 53 -8.785 6.165 9.227 1.00 0.00 C ATOM 717 CG GLN A 53 -9.224 6.972 10.439 1.00 0.00 C ATOM 718 CD GLN A 53 -10.720 6.906 10.675 1.00 0.00 C ATOM 719 OE1 GLN A 53 -11.320 5.831 10.638 1.00 0.00 O ATOM 720 NE2 GLN A 53 -11.332 8.059 10.920 1.00 0.00 N ATOM 0 H GLN A 53 -8.169 5.740 6.853 1.00 0.00 H new ATOM 0 HA GLN A 53 -7.469 7.744 8.620 1.00 0.00 H new ATOM 0 HB2 GLN A 53 -9.568 6.205 8.470 1.00 0.00 H new ATOM 0 HB3 GLN A 53 -8.675 5.120 9.516 1.00 0.00 H new ATOM 0 HG2 GLN A 53 -8.704 6.604 11.323 1.00 0.00 H new ATOM 0 HG3 GLN A 53 -8.927 8.012 10.305 1.00 0.00 H new ATOM 0 HE21 GLN A 53 -10.796 8.926 10.941 1.00 0.00 H new ATOM 0 HE22 GLN A 53 -12.338 8.077 11.087 1.00 0.00 H new ATOM 729 N LYS A 54 -5.813 4.954 9.143 1.00 0.00 N ATOM 730 CA LYS A 54 -4.687 4.384 9.877 1.00 0.00 C ATOM 731 C LYS A 54 -4.225 3.083 9.236 1.00 0.00 C ATOM 732 O LYS A 54 -3.835 2.144 9.931 1.00 0.00 O ATOM 733 CB LYS A 54 -5.079 4.129 11.332 1.00 0.00 C ATOM 734 CG LYS A 54 -3.938 4.329 12.315 1.00 0.00 C ATOM 735 CD LYS A 54 -3.421 3.001 12.843 1.00 0.00 C ATOM 736 CE LYS A 54 -2.006 3.129 13.384 1.00 0.00 C ATOM 737 NZ LYS A 54 -1.951 3.985 14.602 1.00 0.00 N ATOM 0 H LYS A 54 -6.181 4.360 8.400 1.00 0.00 H new ATOM 0 HA LYS A 54 -3.866 5.100 9.845 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -5.899 4.795 11.600 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -5.453 3.109 11.425 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -3.126 4.869 11.828 1.00 0.00 H new ATOM 0 HG3 LYS A 54 -4.277 4.946 13.147 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -4.082 2.640 13.631 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -3.441 2.259 12.045 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -1.616 2.138 13.619 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -1.360 3.551 12.614 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -0.969 4.047 14.939 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -2.299 4.938 14.373 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -2.547 3.569 15.346 1.00 0.00 H new ATOM 751 N GLY A 55 -4.284 3.029 7.912 1.00 0.00 N ATOM 752 CA GLY A 55 -3.883 1.829 7.209 1.00 0.00 C ATOM 753 C GLY A 55 -4.606 0.612 7.745 1.00 0.00 C ATOM 754 O GLY A 55 -3.989 -0.416 8.021 1.00 0.00 O ATOM 0 H GLY A 55 -4.601 3.793 7.315 1.00 0.00 H new ATOM 0 HA2 GLY A 55 -4.093 1.940 6.145 1.00 0.00 H new ATOM 0 HA3 GLY A 55 -2.807 1.689 7.309 1.00 0.00 H new ATOM 758 N THR A 56 -5.919 0.743 7.907 1.00 0.00 N ATOM 759 CA THR A 56 -6.734 -0.346 8.434 1.00 0.00 C ATOM 760 C THR A 56 -7.129 -1.327 7.336 1.00 0.00 C ATOM 761 O THR A 56 -8.021 -1.051 6.534 1.00 0.00 O ATOM 762 CB THR A 56 -8.010 0.186 9.113 1.00 0.00 C ATOM 763 OG1 THR A 56 -7.690 1.307 9.946 1.00 0.00 O ATOM 764 CG2 THR A 56 -8.670 -0.899 9.950 1.00 0.00 C ATOM 0 H THR A 56 -6.440 1.590 7.682 1.00 0.00 H new ATOM 0 HA THR A 56 -6.123 -0.864 9.174 1.00 0.00 H new ATOM 0 HB THR A 56 -8.706 0.497 8.334 1.00 0.00 H new ATOM 0 HG1 THR A 56 -7.962 2.135 9.498 1.00 0.00 H new ATOM 0 HG21 THR A 56 -9.569 -0.500 10.420 1.00 0.00 H new ATOM 0 HG22 THR A 56 -8.938 -1.740 9.310 1.00 0.00 H new ATOM 0 HG23 THR A 56 -7.977 -1.236 10.721 1.00 0.00 H new ATOM 772 N CYS A 57 -6.458 -2.477 7.311 1.00 0.00 N ATOM 773 CA CYS A 57 -6.733 -3.503 6.312 1.00 0.00 C ATOM 774 C CYS A 57 -7.902 -4.379 6.740 1.00 0.00 C ATOM 775 O CYS A 57 -7.860 -5.021 7.790 1.00 0.00 O ATOM 776 CB CYS A 57 -5.497 -4.377 6.084 1.00 0.00 C ATOM 777 SG CYS A 57 -3.946 -3.447 5.872 1.00 0.00 S ATOM 0 H CYS A 57 -5.720 -2.720 7.972 1.00 0.00 H new ATOM 0 HA CYS A 57 -6.993 -2.999 5.381 1.00 0.00 H new ATOM 0 HB2 CYS A 57 -5.386 -5.056 6.929 1.00 0.00 H new ATOM 0 HB3 CYS A 57 -5.661 -4.993 5.200 1.00 0.00 H new ATOM 782 N GLU A 58 -8.945 -4.405 5.918 1.00 0.00 N ATOM 783 CA GLU A 58 -10.127 -5.208 6.208 1.00 0.00 C ATOM 784 C GLU A 58 -10.634 -5.893 4.944 1.00 0.00 C ATOM 785 O GLU A 58 -10.252 -5.521 3.834 1.00 0.00 O ATOM 786 CB GLU A 58 -11.229 -4.339 6.817 1.00 0.00 C ATOM 787 CG GLU A 58 -10.818 -3.645 8.107 1.00 0.00 C ATOM 788 CD GLU A 58 -10.771 -4.589 9.294 1.00 0.00 C ATOM 789 OE1 GLU A 58 -11.083 -5.786 9.117 1.00 0.00 O ATOM 790 OE2 GLU A 58 -10.420 -4.131 10.402 1.00 0.00 O ATOM 0 H GLU A 58 -8.996 -3.879 5.045 1.00 0.00 H new ATOM 0 HA GLU A 58 -9.849 -5.976 6.930 1.00 0.00 H new ATOM 0 HB2 GLU A 58 -11.529 -3.585 6.089 1.00 0.00 H new ATOM 0 HB3 GLU A 58 -12.103 -4.960 7.012 1.00 0.00 H new ATOM 0 HG2 GLU A 58 -9.837 -3.189 7.972 1.00 0.00 H new ATOM 0 HG3 GLU A 58 -11.519 -2.837 8.319 1.00 0.00 H new ATOM 797 N GLN A 59 -11.490 -6.895 5.123 1.00 0.00 N ATOM 798 CA GLN A 59 -12.049 -7.641 3.999 1.00 0.00 C ATOM 799 C GLN A 59 -12.540 -6.697 2.906 1.00 0.00 C ATOM 800 O GLN A 59 -13.415 -5.863 3.139 1.00 0.00 O ATOM 801 CB GLN A 59 -13.196 -8.538 4.472 1.00 0.00 C ATOM 802 CG GLN A 59 -12.870 -9.336 5.724 1.00 0.00 C ATOM 803 CD GLN A 59 -13.063 -10.829 5.534 1.00 0.00 C ATOM 804 OE1 GLN A 59 -13.797 -11.264 4.647 1.00 0.00 O ATOM 805 NE2 GLN A 59 -12.405 -11.623 6.371 1.00 0.00 N ATOM 0 H GLN A 59 -11.813 -7.210 6.038 1.00 0.00 H new ATOM 0 HA GLN A 59 -11.258 -8.266 3.583 1.00 0.00 H new ATOM 0 HB2 GLN A 59 -14.073 -7.920 4.664 1.00 0.00 H new ATOM 0 HB3 GLN A 59 -13.461 -9.228 3.671 1.00 0.00 H new ATOM 0 HG2 GLN A 59 -11.838 -9.141 6.015 1.00 0.00 H new ATOM 0 HG3 GLN A 59 -13.502 -8.993 6.543 1.00 0.00 H new ATOM 0 HE21 GLN A 59 -11.807 -11.220 7.092 1.00 0.00 H new ATOM 0 HE22 GLN A 59 -12.498 -12.636 6.293 1.00 0.00 H new ATOM 814 N LYS A 60 -11.959 -6.832 1.716 1.00 0.00 N ATOM 815 CA LYS A 60 -12.321 -5.993 0.577 1.00 0.00 C ATOM 816 C LYS A 60 -12.022 -4.524 0.866 1.00 0.00 C ATOM 817 O LYS A 60 -11.467 -4.188 1.912 1.00 0.00 O ATOM 818 CB LYS A 60 -13.800 -6.175 0.225 1.00 0.00 C ATOM 819 CG LYS A 60 -14.044 -7.234 -0.838 1.00 0.00 C ATOM 820 CD LYS A 60 -14.528 -8.539 -0.224 1.00 0.00 C ATOM 821 CE LYS A 60 -14.642 -9.636 -1.270 1.00 0.00 C ATOM 822 NZ LYS A 60 -15.884 -10.439 -1.102 1.00 0.00 N ATOM 0 H LYS A 60 -11.232 -7.518 1.515 1.00 0.00 H new ATOM 0 HA LYS A 60 -11.718 -6.303 -0.277 1.00 0.00 H new ATOM 0 HB2 LYS A 60 -14.350 -6.444 1.127 1.00 0.00 H new ATOM 0 HB3 LYS A 60 -14.203 -5.223 -0.122 1.00 0.00 H new ATOM 0 HG2 LYS A 60 -14.783 -6.871 -1.552 1.00 0.00 H new ATOM 0 HG3 LYS A 60 -13.124 -7.412 -1.394 1.00 0.00 H new ATOM 0 HD2 LYS A 60 -13.838 -8.852 0.560 1.00 0.00 H new ATOM 0 HD3 LYS A 60 -15.498 -8.383 0.249 1.00 0.00 H new ATOM 0 HE2 LYS A 60 -14.630 -9.191 -2.265 1.00 0.00 H new ATOM 0 HE3 LYS A 60 -13.774 -10.292 -1.203 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 -15.923 -11.176 -1.835 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 -15.885 -10.885 -0.162 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 -16.714 -9.818 -1.191 1.00 0.00 H new ATOM 836 N LEU A 61 -12.389 -3.652 -0.068 1.00 0.00 N ATOM 837 CA LEU A 61 -12.154 -2.220 0.090 1.00 0.00 C ATOM 838 C LEU A 61 -13.215 -1.584 0.982 1.00 0.00 C ATOM 839 O LEU A 61 -14.339 -2.079 1.074 1.00 0.00 O ATOM 840 CB LEU A 61 -12.132 -1.531 -1.276 1.00 0.00 C ATOM 841 CG LEU A 61 -13.474 -1.503 -2.013 1.00 0.00 C ATOM 842 CD1 LEU A 61 -13.995 -0.078 -2.116 1.00 0.00 C ATOM 843 CD2 LEU A 61 -13.335 -2.124 -3.394 1.00 0.00 C ATOM 0 H LEU A 61 -12.849 -3.911 -0.941 1.00 0.00 H new ATOM 0 HA LEU A 61 -11.184 -2.089 0.569 1.00 0.00 H new ATOM 0 HB2 LEU A 61 -11.787 -0.506 -1.142 1.00 0.00 H new ATOM 0 HB3 LEU A 61 -11.399 -2.034 -1.907 1.00 0.00 H new ATOM 0 HG LEU A 61 -14.194 -2.091 -1.443 1.00 0.00 H new ATOM 0 HD11 LEU A 61 -14.949 -0.077 -2.643 1.00 0.00 H new ATOM 0 HD12 LEU A 61 -14.132 0.333 -1.116 1.00 0.00 H new ATOM 0 HD13 LEU A 61 -13.278 0.533 -2.664 1.00 0.00 H new ATOM 0 HD21 LEU A 61 -14.298 -2.096 -3.904 1.00 0.00 H new ATOM 0 HD22 LEU A 61 -12.601 -1.563 -3.973 1.00 0.00 H new ATOM 0 HD23 LEU A 61 -13.006 -3.159 -3.296 1.00 0.00 H new ATOM 855 N ALA A 62 -12.849 -0.486 1.636 1.00 0.00 N ATOM 856 CA ALA A 62 -13.768 0.221 2.522 1.00 0.00 C ATOM 857 C ALA A 62 -13.901 1.685 2.120 1.00 0.00 C ATOM 858 O ALA A 62 -14.510 2.482 2.835 1.00 0.00 O ATOM 859 CB ALA A 62 -13.299 0.107 3.965 1.00 0.00 C ATOM 0 H ALA A 62 -11.922 -0.066 1.569 1.00 0.00 H new ATOM 0 HA ALA A 62 -14.751 -0.242 2.433 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -13.993 0.639 4.616 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -13.263 -0.943 4.254 1.00 0.00 H new ATOM 0 HB3 ALA A 62 -12.305 0.544 4.060 1.00 0.00 H new