USER MOD reduce.3.24.130724 H: found=0, std=0, add=246, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 246 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 7 THR OG1 : rot 75:sc= 1.27 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 11:sc= 1.3 USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 CYS SG : rot 180:sc= 0 USER MOD Single : A 24 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 SER OG : rot 180:sc= -0.0231 USER MOD Single : A 29 ASN : amide:sc=-0.00764 K(o=-0.0076,f=-1.1) USER MOD Single : A 30 LYS NZ :NH3+ -159:sc= 1.21 (180deg=0.617) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 33 LYS NZ :NH3+ 174:sc=-0.00231 (180deg=-0.046) USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 40 N ILE A 4 5.098 2.434 7.179 1.00 1.00 N ATOM 41 CA ILE A 4 5.249 1.333 6.237 1.00 1.00 C ATOM 42 C ILE A 4 5.921 1.926 4.999 1.00 1.00 C ATOM 43 O ILE A 4 5.314 2.746 4.303 1.00 1.00 O ATOM 44 CB ILE A 4 3.888 0.657 5.942 1.00 1.00 C ATOM 45 CG1 ILE A 4 3.122 0.350 7.253 1.00 1.00 C ATOM 46 CG2 ILE A 4 4.132 -0.636 5.140 1.00 1.00 C ATOM 47 CD1 ILE A 4 1.756 -0.297 7.034 1.00 1.00 C ATOM 0 HA ILE A 4 5.866 0.530 6.639 1.00 1.00 H new ATOM 0 HB ILE A 4 3.272 1.339 5.356 1.00 1.00 H new ATOM 0 HG12 ILE A 4 3.730 -0.309 7.872 1.00 1.00 H new ATOM 0 HG13 ILE A 4 2.989 1.277 7.810 1.00 1.00 H new ATOM 0 HG21 ILE A 4 3.178 -1.118 4.928 1.00 1.00 H new ATOM 0 HG22 ILE A 4 4.632 -0.394 4.202 1.00 1.00 H new ATOM 0 HG23 ILE A 4 4.759 -1.312 5.721 1.00 1.00 H new ATOM 0 HD11 ILE A 4 1.282 -0.481 7.998 1.00 1.00 H new ATOM 0 HD12 ILE A 4 1.128 0.369 6.442 1.00 1.00 H new ATOM 0 HD13 ILE A 4 1.881 -1.242 6.505 1.00 1.00 H new ATOM 59 N ARG A 5 7.196 1.589 4.788 1.00 1.00 N ATOM 60 CA ARG A 5 7.977 1.989 3.624 1.00 1.00 C ATOM 61 C ARG A 5 7.714 1.004 2.489 1.00 1.00 C ATOM 62 O ARG A 5 7.233 -0.105 2.720 1.00 1.00 O ATOM 63 CB ARG A 5 9.475 2.064 3.984 1.00 1.00 C ATOM 64 CG ARG A 5 9.835 3.481 4.459 1.00 1.00 C ATOM 65 CD ARG A 5 11.304 3.606 4.881 1.00 1.00 C ATOM 66 NE ARG A 5 11.494 3.159 6.268 1.00 1.00 N ATOM 67 CZ ARG A 5 12.476 2.411 6.770 1.00 1.00 C ATOM 68 NH1 ARG A 5 13.492 1.989 6.028 1.00 1.00 N ATOM 69 NH2 ARG A 5 12.457 2.079 8.052 1.00 1.00 N ATOM 0 H ARG A 5 7.725 1.014 5.444 1.00 1.00 H new ATOM 0 HA ARG A 5 7.677 2.984 3.295 1.00 1.00 H new ATOM 0 HB2 ARG A 5 9.705 1.341 4.766 1.00 1.00 H new ATOM 0 HB3 ARG A 5 10.079 1.799 3.116 1.00 1.00 H new ATOM 0 HG2 ARG A 5 9.629 4.192 3.659 1.00 1.00 H new ATOM 0 HG3 ARG A 5 9.195 3.752 5.299 1.00 1.00 H new ATOM 0 HD2 ARG A 5 11.929 3.011 4.215 1.00 1.00 H new ATOM 0 HD3 ARG A 5 11.628 4.642 4.782 1.00 1.00 H new ATOM 0 HE ARG A 5 10.782 3.460 6.933 1.00 1.00 H new ATOM 0 HH11 ARG A 5 13.539 2.236 5.039 1.00 1.00 H new ATOM 0 HH12 ARG A 5 14.226 1.418 6.446 1.00 1.00 H new ATOM 0 HH21 ARG A 5 11.693 2.396 8.650 1.00 1.00 H new ATOM 0 HH22 ARG A 5 13.206 1.507 8.442 1.00 1.00 H new ATOM 83 N CYS A 6 8.052 1.397 1.265 1.00 1.00 N ATOM 84 CA CYS A 6 7.945 0.570 0.077 1.00 1.00 C ATOM 85 C CYS A 6 9.035 0.950 -0.916 1.00 1.00 C ATOM 86 O CYS A 6 9.689 1.987 -0.797 1.00 1.00 O ATOM 87 CB CYS A 6 6.562 0.760 -0.562 1.00 1.00 C ATOM 88 SG CYS A 6 5.999 2.476 -0.732 1.00 1.00 S ATOM 0 H CYS A 6 8.419 2.329 1.071 1.00 1.00 H new ATOM 0 HA CYS A 6 8.068 -0.477 0.354 1.00 1.00 H new ATOM 0 HB2 CYS A 6 6.574 0.302 -1.551 1.00 1.00 H new ATOM 0 HB3 CYS A 6 5.830 0.215 0.033 1.00 1.00 H new ATOM 93 N THR A 7 9.226 0.107 -1.921 1.00 1.00 N ATOM 94 CA THR A 7 10.110 0.363 -3.049 1.00 1.00 C ATOM 95 C THR A 7 9.346 1.133 -4.148 1.00 1.00 C ATOM 96 O THR A 7 9.960 1.791 -4.990 1.00 1.00 O ATOM 97 CB THR A 7 10.677 -0.978 -3.563 1.00 1.00 C ATOM 98 OG1 THR A 7 10.925 -1.912 -2.517 1.00 1.00 O ATOM 99 CG2 THR A 7 12.013 -0.752 -4.266 1.00 1.00 C ATOM 0 H THR A 7 8.758 -0.798 -1.976 1.00 1.00 H new ATOM 0 HA THR A 7 10.949 0.986 -2.741 1.00 1.00 H new ATOM 0 HB THR A 7 9.920 -1.378 -4.237 1.00 1.00 H new ATOM 0 HG1 THR A 7 10.075 -2.289 -2.207 1.00 1.00 H new ATOM 0 HG21 THR A 7 12.402 -1.705 -4.624 1.00 1.00 H new ATOM 0 HG22 THR A 7 11.870 -0.079 -5.111 1.00 1.00 H new ATOM 0 HG23 THR A 7 12.722 -0.310 -3.566 1.00 1.00 H new ATOM 107 N GLY A 8 8.010 1.081 -4.138 1.00 1.00 N ATOM 108 CA GLY A 8 7.113 1.682 -5.111 1.00 1.00 C ATOM 109 C GLY A 8 5.686 1.234 -4.798 1.00 1.00 C ATOM 110 O GLY A 8 5.491 0.373 -3.941 1.00 1.00 O ATOM 0 H GLY A 8 7.503 0.587 -3.404 1.00 1.00 H new ATOM 0 HA2 GLY A 8 7.186 2.769 -5.072 1.00 1.00 H new ATOM 0 HA3 GLY A 8 7.392 1.380 -6.120 1.00 1.00 H new ATOM 114 N THR A 9 4.685 1.788 -5.480 1.00 1.00 N ATOM 115 CA THR A 9 3.268 1.530 -5.229 1.00 1.00 C ATOM 116 C THR A 9 2.965 0.037 -5.213 1.00 1.00 C ATOM 117 O THR A 9 2.405 -0.456 -4.230 1.00 1.00 O ATOM 118 CB THR A 9 2.422 2.289 -6.261 1.00 1.00 C ATOM 119 OG1 THR A 9 2.519 3.677 -5.996 1.00 1.00 O ATOM 120 CG2 THR A 9 0.949 1.864 -6.294 1.00 1.00 C ATOM 0 H THR A 9 4.841 2.447 -6.243 1.00 1.00 H new ATOM 0 HA THR A 9 3.007 1.898 -4.237 1.00 1.00 H new ATOM 0 HB THR A 9 2.822 2.044 -7.245 1.00 1.00 H new ATOM 0 HG1 THR A 9 1.984 4.173 -6.650 1.00 1.00 H new ATOM 0 HG21 THR A 9 0.419 2.446 -7.048 1.00 1.00 H new ATOM 0 HG22 THR A 9 0.881 0.804 -6.540 1.00 1.00 H new ATOM 0 HG23 THR A 9 0.498 2.039 -5.317 1.00 1.00 H new ATOM 128 N LYS A 10 3.325 -0.693 -6.274 1.00 1.00 N ATOM 129 CA LYS A 10 2.961 -2.101 -6.360 1.00 1.00 C ATOM 130 C LYS A 10 3.739 -2.972 -5.364 1.00 1.00 C ATOM 131 O LYS A 10 3.504 -4.177 -5.312 1.00 1.00 O ATOM 132 CB LYS A 10 3.059 -2.612 -7.807 1.00 1.00 C ATOM 133 CG LYS A 10 1.904 -3.590 -8.075 1.00 1.00 C ATOM 134 CD LYS A 10 2.020 -4.276 -9.436 1.00 1.00 C ATOM 135 CE LYS A 10 0.769 -5.139 -9.632 1.00 1.00 C ATOM 136 NZ LYS A 10 0.882 -6.038 -10.792 1.00 1.00 N ATOM 0 H LYS A 10 3.857 -0.337 -7.068 1.00 1.00 H new ATOM 0 HA LYS A 10 1.916 -2.186 -6.063 1.00 1.00 H new ATOM 0 HB2 LYS A 10 3.013 -1.776 -8.505 1.00 1.00 H new ATOM 0 HB3 LYS A 10 4.016 -3.108 -7.966 1.00 1.00 H new ATOM 0 HG2 LYS A 10 1.884 -4.347 -7.291 1.00 1.00 H new ATOM 0 HG3 LYS A 10 0.957 -3.052 -8.023 1.00 1.00 H new ATOM 0 HD2 LYS A 10 2.102 -3.535 -10.232 1.00 1.00 H new ATOM 0 HD3 LYS A 10 2.919 -4.891 -9.479 1.00 1.00 H new ATOM 0 HE2 LYS A 10 0.595 -5.731 -8.733 1.00 1.00 H new ATOM 0 HE3 LYS A 10 -0.099 -4.492 -9.761 1.00 1.00 H new ATOM 0 HZ1 LYS A 10 0.011 -6.600 -10.882 1.00 1.00 H new ATOM 0 HZ2 LYS A 10 1.021 -5.475 -11.655 1.00 1.00 H new ATOM 0 HZ3 LYS A 10 1.693 -6.675 -10.660 1.00 1.00 H new ATOM 150 N ASP A 11 4.660 -2.406 -4.582 1.00 1.00 N ATOM 151 CA ASP A 11 5.510 -3.168 -3.682 1.00 1.00 C ATOM 152 C ASP A 11 4.721 -3.700 -2.491 1.00 1.00 C ATOM 153 O ASP A 11 4.735 -4.905 -2.259 1.00 1.00 O ATOM 154 CB ASP A 11 6.686 -2.315 -3.210 1.00 1.00 C ATOM 155 CG ASP A 11 7.772 -3.145 -2.540 1.00 1.00 C ATOM 156 OD1 ASP A 11 7.979 -4.311 -2.936 1.00 1.00 O ATOM 157 OD2 ASP A 11 8.502 -2.559 -1.709 1.00 1.00 O ATOM 0 H ASP A 11 4.834 -1.401 -4.559 1.00 1.00 H new ATOM 0 HA ASP A 11 5.898 -4.025 -4.232 1.00 1.00 H new ATOM 0 HB2 ASP A 11 7.111 -1.784 -4.062 1.00 1.00 H new ATOM 0 HB3 ASP A 11 6.326 -1.560 -2.511 1.00 1.00 H new ATOM 162 N CYS A 12 4.025 -2.843 -1.738 1.00 1.00 N ATOM 163 CA CYS A 12 3.153 -3.219 -0.614 1.00 1.00 C ATOM 164 C CYS A 12 1.691 -3.460 -1.026 1.00 1.00 C ATOM 165 O CYS A 12 0.800 -3.466 -0.171 1.00 1.00 O ATOM 166 CB CYS A 12 3.278 -2.184 0.513 1.00 1.00 C ATOM 167 SG CYS A 12 3.075 -0.448 0.041 1.00 1.00 S ATOM 0 H CYS A 12 4.052 -1.836 -1.897 1.00 1.00 H new ATOM 0 HA CYS A 12 3.498 -4.184 -0.242 1.00 1.00 H new ATOM 0 HB2 CYS A 12 2.536 -2.419 1.276 1.00 1.00 H new ATOM 0 HB3 CYS A 12 4.258 -2.300 0.975 1.00 1.00 H new ATOM 172 N TYR A 13 1.412 -3.630 -2.319 1.00 1.00 N ATOM 173 CA TYR A 13 0.044 -3.712 -2.815 1.00 1.00 C ATOM 174 C TYR A 13 -0.742 -4.875 -2.211 1.00 1.00 C ATOM 175 O TYR A 13 -1.918 -4.688 -1.903 1.00 1.00 O ATOM 176 CB TYR A 13 0.014 -3.797 -4.343 1.00 1.00 C ATOM 177 CG TYR A 13 -1.088 -2.957 -4.954 1.00 1.00 C ATOM 178 CD1 TYR A 13 -2.406 -3.446 -5.042 1.00 1.00 C ATOM 179 CD2 TYR A 13 -0.795 -1.656 -5.397 1.00 1.00 C ATOM 180 CE1 TYR A 13 -3.423 -2.639 -5.588 1.00 1.00 C ATOM 181 CE2 TYR A 13 -1.793 -0.860 -5.971 1.00 1.00 C ATOM 182 CZ TYR A 13 -3.115 -1.341 -6.060 1.00 1.00 C ATOM 183 OH TYR A 13 -4.066 -0.545 -6.620 1.00 1.00 O ATOM 0 H TYR A 13 2.124 -3.714 -3.044 1.00 1.00 H new ATOM 0 HA TYR A 13 -0.446 -2.792 -2.497 1.00 1.00 H new ATOM 0 HB2 TYR A 13 0.976 -3.471 -4.740 1.00 1.00 H new ATOM 0 HB3 TYR A 13 -0.119 -4.837 -4.642 1.00 1.00 H new ATOM 0 HD1 TYR A 13 -2.637 -4.441 -4.690 1.00 1.00 H new ATOM 0 HD2 TYR A 13 0.207 -1.268 -5.294 1.00 1.00 H new ATOM 0 HE1 TYR A 13 -4.436 -3.010 -5.646 1.00 1.00 H new ATOM 0 HE2 TYR A 13 -1.550 0.123 -6.346 1.00 1.00 H new ATOM 0 HH TYR A 13 -4.951 -0.938 -6.470 1.00 1.00 H new ATOM 193 N ILE A 14 -0.131 -6.057 -2.063 1.00 1.00 N ATOM 194 CA ILE A 14 -0.760 -7.250 -1.502 1.00 1.00 C ATOM 195 C ILE A 14 -1.187 -6.979 -0.053 1.00 1.00 C ATOM 196 O ILE A 14 -2.391 -7.052 0.184 1.00 1.00 O ATOM 197 CB ILE A 14 0.109 -8.525 -1.694 1.00 1.00 C ATOM 198 CG1 ILE A 14 -0.061 -9.143 -3.103 1.00 1.00 C ATOM 199 CG2 ILE A 14 -0.234 -9.633 -0.678 1.00 1.00 C ATOM 200 CD1 ILE A 14 0.315 -8.243 -4.284 1.00 1.00 C ATOM 0 H ILE A 14 0.839 -6.210 -2.338 1.00 1.00 H new ATOM 0 HA ILE A 14 -1.670 -7.472 -2.060 1.00 1.00 H new ATOM 0 HB ILE A 14 1.133 -8.183 -1.547 1.00 1.00 H new ATOM 0 HG12 ILE A 14 0.544 -10.048 -3.156 1.00 1.00 H new ATOM 0 HG13 ILE A 14 -1.101 -9.447 -3.221 1.00 1.00 H new ATOM 0 HG21 ILE A 14 0.402 -10.500 -0.857 1.00 1.00 H new ATOM 0 HG22 ILE A 14 -0.067 -9.263 0.334 1.00 1.00 H new ATOM 0 HG23 ILE A 14 -1.279 -9.920 -0.792 1.00 1.00 H new ATOM 0 HD11 ILE A 14 0.155 -8.782 -5.218 1.00 1.00 H new ATOM 0 HD12 ILE A 14 -0.306 -7.347 -4.271 1.00 1.00 H new ATOM 0 HD13 ILE A 14 1.364 -7.958 -4.205 1.00 1.00 H new ATOM 212 N PRO A 15 -0.293 -6.676 0.912 1.00 1.00 N ATOM 213 CA PRO A 15 -0.706 -6.515 2.303 1.00 1.00 C ATOM 214 C PRO A 15 -1.733 -5.393 2.448 1.00 1.00 C ATOM 215 O PRO A 15 -2.736 -5.588 3.138 1.00 1.00 O ATOM 216 CB PRO A 15 0.570 -6.284 3.117 1.00 1.00 C ATOM 217 CG PRO A 15 1.596 -5.837 2.079 1.00 1.00 C ATOM 218 CD PRO A 15 1.155 -6.564 0.811 1.00 1.00 C ATOM 0 HA PRO A 15 -1.215 -7.403 2.677 1.00 1.00 H new ATOM 0 HB2 PRO A 15 0.422 -5.524 3.884 1.00 1.00 H new ATOM 0 HB3 PRO A 15 0.888 -7.193 3.627 1.00 1.00 H new ATOM 0 HG2 PRO A 15 1.588 -4.755 1.946 1.00 1.00 H new ATOM 0 HG3 PRO A 15 2.609 -6.115 2.370 1.00 1.00 H new ATOM 0 HD2 PRO A 15 1.445 -6.008 -0.081 1.00 1.00 H new ATOM 0 HD3 PRO A 15 1.621 -7.547 0.740 1.00 1.00 H new ATOM 226 N CYS A 16 -1.549 -4.264 1.741 1.00 1.00 N ATOM 227 CA CYS A 16 -2.561 -3.218 1.714 1.00 1.00 C ATOM 228 C CYS A 16 -3.891 -3.780 1.227 1.00 1.00 C ATOM 229 O CYS A 16 -4.856 -3.715 1.977 1.00 1.00 O ATOM 230 CB CYS A 16 -2.153 -2.013 0.865 1.00 1.00 C ATOM 231 SG CYS A 16 -1.245 -0.754 1.781 1.00 1.00 S ATOM 0 H CYS A 16 -0.715 -4.063 1.189 1.00 1.00 H new ATOM 0 HA CYS A 16 -2.668 -2.860 2.738 1.00 1.00 H new ATOM 0 HB2 CYS A 16 -1.539 -2.357 0.033 1.00 1.00 H new ATOM 0 HB3 CYS A 16 -3.048 -1.563 0.436 1.00 1.00 H new ATOM 236 N ARG A 17 -3.966 -4.345 0.015 1.00 1.00 N ATOM 237 CA ARG A 17 -5.206 -4.915 -0.521 1.00 1.00 C ATOM 238 C ARG A 17 -5.782 -5.934 0.449 1.00 1.00 C ATOM 239 O ARG A 17 -7.002 -6.045 0.526 1.00 1.00 O ATOM 240 CB ARG A 17 -4.955 -5.527 -1.911 1.00 1.00 C ATOM 241 CG ARG A 17 -6.201 -6.080 -2.638 1.00 1.00 C ATOM 242 CD ARG A 17 -6.390 -7.607 -2.559 1.00 1.00 C ATOM 243 NE ARG A 17 -7.135 -8.052 -1.366 1.00 1.00 N ATOM 244 CZ ARG A 17 -7.266 -9.321 -0.954 1.00 1.00 C ATOM 245 NH1 ARG A 17 -6.636 -10.294 -1.599 1.00 1.00 N ATOM 246 NH2 ARG A 17 -8.018 -9.613 0.101 1.00 1.00 N ATOM 0 H ARG A 17 -3.170 -4.419 -0.619 1.00 1.00 H new ATOM 0 HA ARG A 17 -5.943 -4.121 -0.639 1.00 1.00 H new ATOM 0 HB2 ARG A 17 -4.496 -4.768 -2.544 1.00 1.00 H new ATOM 0 HB3 ARG A 17 -4.231 -6.335 -1.806 1.00 1.00 H new ATOM 0 HG2 ARG A 17 -7.086 -5.600 -2.222 1.00 1.00 H new ATOM 0 HG3 ARG A 17 -6.146 -5.792 -3.688 1.00 1.00 H new ATOM 0 HD2 ARG A 17 -6.916 -7.946 -3.452 1.00 1.00 H new ATOM 0 HD3 ARG A 17 -5.411 -8.086 -2.565 1.00 1.00 H new ATOM 0 HE ARG A 17 -7.590 -7.331 -0.806 1.00 1.00 H new ATOM 0 HH11 ARG A 17 -6.053 -10.076 -2.407 1.00 1.00 H new ATOM 0 HH12 ARG A 17 -6.735 -11.260 -1.287 1.00 1.00 H new ATOM 0 HH21 ARG A 17 -8.501 -8.869 0.604 1.00 1.00 H new ATOM 0 HH22 ARG A 17 -8.112 -10.581 0.408 1.00 1.00 H new ATOM 260 N TYR A 18 -4.953 -6.687 1.167 1.00 1.00 N ATOM 261 CA TYR A 18 -5.442 -7.621 2.155 1.00 1.00 C ATOM 262 C TYR A 18 -6.088 -6.871 3.318 1.00 1.00 C ATOM 263 O TYR A 18 -7.282 -7.047 3.546 1.00 1.00 O ATOM 264 CB TYR A 18 -4.353 -8.599 2.605 1.00 1.00 C ATOM 265 CG TYR A 18 -4.975 -9.946 2.878 1.00 1.00 C ATOM 266 CD1 TYR A 18 -5.730 -10.146 4.049 1.00 1.00 C ATOM 267 CD2 TYR A 18 -4.933 -10.936 1.880 1.00 1.00 C ATOM 268 CE1 TYR A 18 -6.448 -11.339 4.226 1.00 1.00 C ATOM 269 CE2 TYR A 18 -5.650 -12.128 2.049 1.00 1.00 C ATOM 270 CZ TYR A 18 -6.408 -12.329 3.222 1.00 1.00 C ATOM 271 OH TYR A 18 -7.143 -13.461 3.343 1.00 1.00 O ATOM 0 H TYR A 18 -3.937 -6.662 1.076 1.00 1.00 H new ATOM 0 HA TYR A 18 -6.216 -8.237 1.696 1.00 1.00 H new ATOM 0 HB2 TYR A 18 -3.587 -8.689 1.834 1.00 1.00 H new ATOM 0 HB3 TYR A 18 -3.860 -8.225 3.502 1.00 1.00 H new ATOM 0 HD1 TYR A 18 -5.757 -9.381 4.811 1.00 1.00 H new ATOM 0 HD2 TYR A 18 -4.349 -10.778 0.985 1.00 1.00 H new ATOM 0 HE1 TYR A 18 -7.027 -11.498 5.124 1.00 1.00 H new ATOM 0 HE2 TYR A 18 -5.623 -12.890 1.284 1.00 1.00 H new ATOM 0 HH TYR A 18 -6.996 -14.032 2.560 1.00 1.00 H new ATOM 281 N ILE A 19 -5.337 -6.036 4.039 1.00 1.00 N ATOM 282 CA ILE A 19 -5.802 -5.354 5.251 1.00 1.00 C ATOM 283 C ILE A 19 -7.002 -4.457 4.911 1.00 1.00 C ATOM 284 O ILE A 19 -8.068 -4.557 5.526 1.00 1.00 O ATOM 285 CB ILE A 19 -4.624 -4.563 5.876 1.00 1.00 C ATOM 286 CG1 ILE A 19 -3.496 -5.517 6.335 1.00 1.00 C ATOM 287 CG2 ILE A 19 -5.091 -3.718 7.077 1.00 1.00 C ATOM 288 CD1 ILE A 19 -2.132 -4.833 6.449 1.00 1.00 C ATOM 0 H ILE A 19 -4.373 -5.810 3.794 1.00 1.00 H new ATOM 0 HA ILE A 19 -6.142 -6.077 5.992 1.00 1.00 H new ATOM 0 HB ILE A 19 -4.240 -3.898 5.102 1.00 1.00 H new ATOM 0 HG12 ILE A 19 -3.762 -5.944 7.302 1.00 1.00 H new ATOM 0 HG13 ILE A 19 -3.421 -6.345 5.630 1.00 1.00 H new ATOM 0 HG21 ILE A 19 -4.242 -3.176 7.493 1.00 1.00 H new ATOM 0 HG22 ILE A 19 -5.850 -3.008 6.749 1.00 1.00 H new ATOM 0 HG23 ILE A 19 -5.512 -4.372 7.840 1.00 1.00 H new ATOM 0 HD11 ILE A 19 -1.387 -5.559 6.775 1.00 1.00 H new ATOM 0 HD12 ILE A 19 -1.845 -4.430 5.478 1.00 1.00 H new ATOM 0 HD13 ILE A 19 -2.191 -4.022 7.175 1.00 1.00 H new ATOM 300 N THR A 20 -6.827 -3.601 3.909 1.00 1.00 N ATOM 301 CA THR A 20 -7.778 -2.610 3.434 1.00 1.00 C ATOM 302 C THR A 20 -8.898 -3.267 2.595 1.00 1.00 C ATOM 303 O THR A 20 -9.880 -2.610 2.253 1.00 1.00 O ATOM 304 CB THR A 20 -6.949 -1.517 2.703 1.00 1.00 C ATOM 305 OG1 THR A 20 -7.275 -0.204 3.106 1.00 1.00 O ATOM 306 CG2 THR A 20 -6.962 -1.580 1.176 1.00 1.00 C ATOM 0 H THR A 20 -5.959 -3.583 3.374 1.00 1.00 H new ATOM 0 HA THR A 20 -8.326 -2.132 4.246 1.00 1.00 H new ATOM 0 HB THR A 20 -5.936 -1.761 3.022 1.00 1.00 H new ATOM 0 HG1 THR A 20 -6.720 0.437 2.613 1.00 1.00 H new ATOM 0 HG21 THR A 20 -6.352 -0.772 0.773 1.00 1.00 H new ATOM 0 HG22 THR A 20 -6.558 -2.538 0.848 1.00 1.00 H new ATOM 0 HG23 THR A 20 -7.986 -1.476 0.816 1.00 1.00 H new ATOM 314 N GLY A 21 -8.793 -4.558 2.257 1.00 1.00 N ATOM 315 CA GLY A 21 -9.806 -5.345 1.560 1.00 1.00 C ATOM 316 C GLY A 21 -9.863 -5.040 0.063 1.00 1.00 C ATOM 317 O GLY A 21 -9.724 -5.943 -0.777 1.00 1.00 O ATOM 0 H GLY A 21 -7.959 -5.104 2.474 1.00 1.00 H new ATOM 0 HA2 GLY A 21 -9.598 -6.405 1.703 1.00 1.00 H new ATOM 0 HA3 GLY A 21 -10.782 -5.149 2.004 1.00 1.00 H new ATOM 321 N CYS A 22 -10.097 -3.775 -0.287 1.00 1.00 N ATOM 322 CA CYS A 22 -10.243 -3.336 -1.663 1.00 1.00 C ATOM 323 C CYS A 22 -8.882 -2.965 -2.258 1.00 1.00 C ATOM 324 O CYS A 22 -7.963 -2.537 -1.567 1.00 1.00 O ATOM 325 CB CYS A 22 -11.258 -2.200 -1.775 1.00 1.00 C ATOM 326 SG CYS A 22 -12.776 -2.459 -0.823 1.00 1.00 S ATOM 0 H CYS A 22 -10.191 -3.020 0.392 1.00 1.00 H new ATOM 0 HA CYS A 22 -10.637 -4.164 -2.252 1.00 1.00 H new ATOM 0 HB2 CYS A 22 -10.788 -1.275 -1.442 1.00 1.00 H new ATOM 0 HB3 CYS A 22 -11.520 -2.065 -2.824 1.00 1.00 H new ATOM 0 HG CYS A 22 -13.568 -1.440 -0.983 1.00 1.00 H new ATOM 331 N PHE A 23 -8.765 -3.110 -3.569 1.00 1.00 N ATOM 332 CA PHE A 23 -7.557 -2.970 -4.374 1.00 1.00 C ATOM 333 C PHE A 23 -7.039 -1.529 -4.561 1.00 1.00 C ATOM 334 O PHE A 23 -6.419 -1.249 -5.589 1.00 1.00 O ATOM 335 CB PHE A 23 -7.819 -3.676 -5.717 1.00 1.00 C ATOM 336 CG PHE A 23 -8.735 -2.953 -6.699 1.00 1.00 C ATOM 337 CD1 PHE A 23 -10.046 -2.558 -6.350 1.00 1.00 C ATOM 338 CD2 PHE A 23 -8.275 -2.703 -8.005 1.00 1.00 C ATOM 339 CE1 PHE A 23 -10.866 -1.906 -7.284 1.00 1.00 C ATOM 340 CE2 PHE A 23 -9.113 -2.086 -8.948 1.00 1.00 C ATOM 341 CZ PHE A 23 -10.405 -1.672 -8.589 1.00 1.00 C ATOM 0 H PHE A 23 -9.574 -3.347 -4.144 1.00 1.00 H new ATOM 0 HA PHE A 23 -6.738 -3.439 -3.828 1.00 1.00 H new ATOM 0 HB2 PHE A 23 -6.860 -3.845 -6.206 1.00 1.00 H new ATOM 0 HB3 PHE A 23 -8.248 -4.656 -5.509 1.00 1.00 H new ATOM 0 HD1 PHE A 23 -10.420 -2.759 -5.357 1.00 1.00 H new ATOM 0 HD2 PHE A 23 -7.271 -2.987 -8.284 1.00 1.00 H new ATOM 0 HE1 PHE A 23 -11.856 -1.583 -6.997 1.00 1.00 H new ATOM 0 HE2 PHE A 23 -8.761 -1.929 -9.957 1.00 1.00 H new ATOM 0 HZ PHE A 23 -11.039 -1.178 -9.310 1.00 1.00 H new ATOM 351 N ASN A 24 -7.268 -0.607 -3.620 1.00 1.00 N ATOM 352 CA ASN A 24 -6.794 0.777 -3.713 1.00 1.00 C ATOM 353 C ASN A 24 -5.678 1.012 -2.708 1.00 1.00 C ATOM 354 O ASN A 24 -5.929 1.283 -1.527 1.00 1.00 O ATOM 355 CB ASN A 24 -7.935 1.796 -3.585 1.00 1.00 C ATOM 356 CG ASN A 24 -8.422 2.191 -4.967 1.00 1.00 C ATOM 357 OD1 ASN A 24 -7.820 3.051 -5.613 1.00 1.00 O ATOM 358 ND2 ASN A 24 -9.463 1.559 -5.465 1.00 1.00 N ATOM 0 H ASN A 24 -7.791 -0.802 -2.766 1.00 1.00 H new ATOM 0 HA ASN A 24 -6.383 0.932 -4.711 1.00 1.00 H new ATOM 0 HB2 ASN A 24 -8.755 1.368 -3.008 1.00 1.00 H new ATOM 0 HB3 ASN A 24 -7.590 2.677 -3.044 1.00 1.00 H new ATOM 0 HD21 ASN A 24 -9.789 1.777 -6.407 1.00 1.00 H new ATOM 0 HD22 ASN A 24 -9.944 0.851 -4.910 1.00 1.00 H new ATOM 365 N SER A 25 -4.448 0.903 -3.202 1.00 1.00 N ATOM 366 CA SER A 25 -3.207 0.976 -2.454 1.00 1.00 C ATOM 367 C SER A 25 -2.267 1.906 -3.227 1.00 1.00 C ATOM 368 O SER A 25 -2.197 1.774 -4.453 1.00 1.00 O ATOM 369 CB SER A 25 -2.612 -0.440 -2.360 1.00 1.00 C ATOM 370 OG SER A 25 -3.575 -1.426 -2.018 1.00 1.00 O ATOM 0 H SER A 25 -4.287 0.752 -4.198 1.00 1.00 H new ATOM 0 HA SER A 25 -3.360 1.358 -1.445 1.00 1.00 H new ATOM 0 HB2 SER A 25 -2.157 -0.701 -3.315 1.00 1.00 H new ATOM 0 HB3 SER A 25 -1.816 -0.445 -1.616 1.00 1.00 H new ATOM 0 HG SER A 25 -3.143 -2.304 -1.974 1.00 1.00 H new ATOM 376 N ARG A 26 -1.569 2.857 -2.588 1.00 1.00 N ATOM 377 CA ARG A 26 -0.558 3.654 -3.281 1.00 1.00 C ATOM 378 C ARG A 26 0.681 3.780 -2.407 1.00 1.00 C ATOM 379 O ARG A 26 0.719 3.296 -1.272 1.00 1.00 O ATOM 380 CB ARG A 26 -1.145 5.036 -3.630 1.00 1.00 C ATOM 381 CG ARG A 26 -1.636 5.158 -5.077 1.00 1.00 C ATOM 382 CD ARG A 26 -2.224 6.560 -5.275 1.00 1.00 C ATOM 383 NE ARG A 26 -2.527 6.845 -6.685 1.00 1.00 N ATOM 384 CZ ARG A 26 -2.037 7.841 -7.432 1.00 1.00 C ATOM 385 NH1 ARG A 26 -1.017 8.577 -7.005 1.00 1.00 N ATOM 386 NH2 ARG A 26 -2.577 8.093 -8.619 1.00 1.00 N ATOM 0 H ARG A 26 -1.688 3.088 -1.602 1.00 1.00 H new ATOM 0 HA ARG A 26 -0.267 3.163 -4.210 1.00 1.00 H new ATOM 0 HB2 ARG A 26 -1.976 5.247 -2.956 1.00 1.00 H new ATOM 0 HB3 ARG A 26 -0.386 5.798 -3.449 1.00 1.00 H new ATOM 0 HG2 ARG A 26 -0.813 4.991 -5.772 1.00 1.00 H new ATOM 0 HG3 ARG A 26 -2.389 4.398 -5.287 1.00 1.00 H new ATOM 0 HD2 ARG A 26 -3.135 6.656 -4.684 1.00 1.00 H new ATOM 0 HD3 ARG A 26 -1.520 7.303 -4.900 1.00 1.00 H new ATOM 0 HE ARG A 26 -3.183 6.214 -7.145 1.00 1.00 H new ATOM 0 HH11 ARG A 26 -0.596 8.386 -6.096 1.00 1.00 H new ATOM 0 HH12 ARG A 26 -0.655 9.333 -7.586 1.00 1.00 H new ATOM 0 HH21 ARG A 26 -3.358 7.529 -8.954 1.00 1.00 H new ATOM 0 HH22 ARG A 26 -2.210 8.850 -9.196 1.00 1.00 H new ATOM 400 N CYS A 27 1.717 4.393 -2.967 1.00 1.00 N ATOM 401 CA CYS A 27 2.931 4.759 -2.266 1.00 1.00 C ATOM 402 C CYS A 27 3.180 6.218 -2.615 1.00 1.00 C ATOM 403 O CYS A 27 2.810 6.679 -3.702 1.00 1.00 O ATOM 404 CB CYS A 27 4.141 3.901 -2.628 1.00 1.00 C ATOM 405 SG CYS A 27 4.222 2.342 -1.716 1.00 1.00 S ATOM 0 H CYS A 27 1.731 4.655 -3.953 1.00 1.00 H new ATOM 0 HA CYS A 27 2.798 4.596 -1.197 1.00 1.00 H new ATOM 0 HB2 CYS A 27 4.117 3.686 -3.696 1.00 1.00 H new ATOM 0 HB3 CYS A 27 5.050 4.471 -2.438 1.00 1.00 H new ATOM 410 N ILE A 28 3.795 6.936 -1.687 1.00 1.00 N ATOM 411 CA ILE A 28 4.139 8.334 -1.817 1.00 1.00 C ATOM 412 C ILE A 28 5.510 8.511 -1.167 1.00 1.00 C ATOM 413 O ILE A 28 5.755 7.972 -0.087 1.00 1.00 O ATOM 414 CB ILE A 28 3.005 9.194 -1.218 1.00 1.00 C ATOM 415 CG1 ILE A 28 3.339 10.693 -1.197 1.00 1.00 C ATOM 416 CG2 ILE A 28 2.588 8.759 0.194 1.00 1.00 C ATOM 417 CD1 ILE A 28 3.521 11.293 -2.589 1.00 1.00 C ATOM 0 H ILE A 28 4.077 6.540 -0.790 1.00 1.00 H new ATOM 0 HA ILE A 28 4.225 8.671 -2.850 1.00 1.00 H new ATOM 0 HB ILE A 28 2.165 9.026 -1.892 1.00 1.00 H new ATOM 0 HG12 ILE A 28 2.542 11.228 -0.680 1.00 1.00 H new ATOM 0 HG13 ILE A 28 4.252 10.846 -0.621 1.00 1.00 H new ATOM 0 HG21 ILE A 28 1.788 9.406 0.553 1.00 1.00 H new ATOM 0 HG22 ILE A 28 2.236 7.728 0.168 1.00 1.00 H new ATOM 0 HG23 ILE A 28 3.444 8.834 0.865 1.00 1.00 H new ATOM 0 HD11 ILE A 28 3.755 12.354 -2.500 1.00 1.00 H new ATOM 0 HD12 ILE A 28 4.337 10.783 -3.101 1.00 1.00 H new ATOM 0 HD13 ILE A 28 2.601 11.171 -3.161 1.00 1.00 H new ATOM 429 N ASN A 29 6.396 9.254 -1.832 1.00 1.00 N ATOM 430 CA ASN A 29 7.808 9.477 -1.531 1.00 1.00 C ATOM 431 C ASN A 29 8.577 8.167 -1.365 1.00 1.00 C ATOM 432 O ASN A 29 9.366 7.812 -2.238 1.00 1.00 O ATOM 433 CB ASN A 29 8.017 10.455 -0.363 1.00 1.00 C ATOM 434 CG ASN A 29 9.489 10.822 -0.210 1.00 1.00 C ATOM 435 OD1 ASN A 29 10.252 10.815 -1.174 1.00 1.00 O ATOM 436 ND2 ASN A 29 9.929 11.189 0.975 1.00 1.00 N ATOM 0 H ASN A 29 6.116 9.761 -2.672 1.00 1.00 H new ATOM 0 HA ASN A 29 8.239 9.969 -2.403 1.00 1.00 H new ATOM 0 HB2 ASN A 29 7.430 11.358 -0.531 1.00 1.00 H new ATOM 0 HB3 ASN A 29 7.653 10.006 0.561 1.00 1.00 H new ATOM 0 HD21 ASN A 29 10.903 11.468 1.094 1.00 1.00 H new ATOM 0 HD22 ASN A 29 9.296 11.195 1.775 1.00 1.00 H new ATOM 443 N LYS A 30 8.380 7.443 -0.262 1.00 1.00 N ATOM 444 CA LYS A 30 8.928 6.108 -0.049 1.00 1.00 C ATOM 445 C LYS A 30 7.995 5.241 0.805 1.00 1.00 C ATOM 446 O LYS A 30 8.408 4.151 1.199 1.00 1.00 O ATOM 447 CB LYS A 30 10.347 6.223 0.547 1.00 1.00 C ATOM 448 CG LYS A 30 11.304 5.114 0.073 1.00 1.00 C ATOM 449 CD LYS A 30 11.593 4.023 1.113 1.00 1.00 C ATOM 450 CE LYS A 30 12.738 3.107 0.674 1.00 1.00 C ATOM 451 NZ LYS A 30 12.467 2.419 -0.604 1.00 1.00 N ATOM 0 H LYS A 30 7.822 7.778 0.524 1.00 1.00 H new ATOM 0 HA LYS A 30 9.006 5.597 -1.009 1.00 1.00 H new ATOM 0 HB2 LYS A 30 10.767 7.193 0.280 1.00 1.00 H new ATOM 0 HB3 LYS A 30 10.279 6.193 1.634 1.00 1.00 H new ATOM 0 HG2 LYS A 30 10.882 4.646 -0.816 1.00 1.00 H new ATOM 0 HG3 LYS A 30 12.248 5.571 -0.225 1.00 1.00 H new ATOM 0 HD2 LYS A 30 11.844 4.487 2.066 1.00 1.00 H new ATOM 0 HD3 LYS A 30 10.694 3.428 1.275 1.00 1.00 H new ATOM 0 HE2 LYS A 30 13.650 3.695 0.577 1.00 1.00 H new ATOM 0 HE3 LYS A 30 12.919 2.363 1.450 1.00 1.00 H new ATOM 0 HZ1 LYS A 30 13.071 1.576 -0.679 1.00 1.00 H new ATOM 0 HZ2 LYS A 30 11.468 2.133 -0.639 1.00 1.00 H new ATOM 0 HZ3 LYS A 30 12.671 3.063 -1.395 1.00 1.00 H new ATOM 465 N SER A 31 6.764 5.666 1.111 1.00 1.00 N ATOM 466 CA SER A 31 5.904 4.943 2.043 1.00 1.00 C ATOM 467 C SER A 31 4.515 4.672 1.480 1.00 1.00 C ATOM 468 O SER A 31 4.015 5.396 0.619 1.00 1.00 O ATOM 469 CB SER A 31 5.892 5.673 3.391 1.00 1.00 C ATOM 470 OG SER A 31 5.836 7.073 3.230 1.00 1.00 O ATOM 0 H SER A 31 6.344 6.510 0.723 1.00 1.00 H new ATOM 0 HA SER A 31 6.319 3.948 2.204 1.00 1.00 H new ATOM 0 HB2 SER A 31 5.035 5.340 3.976 1.00 1.00 H new ATOM 0 HB3 SER A 31 6.786 5.408 3.956 1.00 1.00 H new ATOM 0 HG SER A 31 5.828 7.503 4.110 1.00 1.00 H new ATOM 476 N CYS A 32 3.920 3.578 1.958 1.00 1.00 N ATOM 477 CA CYS A 32 2.610 3.087 1.570 1.00 1.00 C ATOM 478 C CYS A 32 1.541 4.014 2.127 1.00 1.00 C ATOM 479 O CYS A 32 1.610 4.406 3.295 1.00 1.00 O ATOM 480 CB CYS A 32 2.403 1.675 2.137 1.00 1.00 C ATOM 481 SG CYS A 32 3.724 0.518 1.709 1.00 1.00 S ATOM 0 H CYS A 32 4.365 2.987 2.660 1.00 1.00 H new ATOM 0 HA CYS A 32 2.540 3.056 0.483 1.00 1.00 H new ATOM 0 HB2 CYS A 32 2.324 1.737 3.222 1.00 1.00 H new ATOM 0 HB3 CYS A 32 1.455 1.282 1.771 1.00 1.00 H new ATOM 486 N LYS A 33 0.565 4.360 1.295 1.00 1.00 N ATOM 487 CA LYS A 33 -0.629 5.104 1.657 1.00 1.00 C ATOM 488 C LYS A 33 -1.738 4.453 0.846 1.00 1.00 C ATOM 489 O LYS A 33 -1.761 4.543 -0.387 1.00 1.00 O ATOM 490 CB LYS A 33 -0.471 6.609 1.390 1.00 1.00 C ATOM 491 CG LYS A 33 0.444 7.352 2.376 1.00 1.00 C ATOM 492 CD LYS A 33 -0.022 7.351 3.840 1.00 1.00 C ATOM 493 CE LYS A 33 1.013 8.035 4.742 1.00 1.00 C ATOM 494 NZ LYS A 33 1.199 9.473 4.440 1.00 1.00 N ATOM 0 H LYS A 33 0.589 4.117 0.305 1.00 1.00 H new ATOM 0 HA LYS A 33 -0.847 5.060 2.724 1.00 1.00 H new ATOM 0 HB2 LYS A 33 -0.079 6.744 0.382 1.00 1.00 H new ATOM 0 HB3 LYS A 33 -1.457 7.072 1.414 1.00 1.00 H new ATOM 0 HG2 LYS A 33 1.438 6.906 2.329 1.00 1.00 H new ATOM 0 HG3 LYS A 33 0.542 8.386 2.045 1.00 1.00 H new ATOM 0 HD2 LYS A 33 -0.979 7.866 3.922 1.00 1.00 H new ATOM 0 HD3 LYS A 33 -0.182 6.326 4.175 1.00 1.00 H new ATOM 0 HE2 LYS A 33 0.705 7.927 5.782 1.00 1.00 H new ATOM 0 HE3 LYS A 33 1.970 7.523 4.638 1.00 1.00 H new ATOM 0 HZ1 LYS A 33 1.833 9.897 5.147 1.00 1.00 H new ATOM 0 HZ2 LYS A 33 1.617 9.578 3.494 1.00 1.00 H new ATOM 0 HZ3 LYS A 33 0.278 9.955 4.467 1.00 1.00 H new ATOM 508 N CYS A 34 -2.598 3.706 1.528 1.00 1.00 N ATOM 509 CA CYS A 34 -3.629 2.895 0.914 1.00 1.00 C ATOM 510 C CYS A 34 -4.991 3.458 1.316 1.00 1.00 C ATOM 511 O CYS A 34 -5.070 4.369 2.151 1.00 1.00 O ATOM 512 CB CYS A 34 -3.339 1.428 1.266 1.00 1.00 C ATOM 513 SG CYS A 34 -1.651 0.948 0.762 1.00 1.00 S ATOM 0 H CYS A 34 -2.593 3.650 2.546 1.00 1.00 H new ATOM 0 HA CYS A 34 -3.640 2.926 -0.175 1.00 1.00 H new ATOM 0 HB2 CYS A 34 -3.457 1.279 2.339 1.00 1.00 H new ATOM 0 HB3 CYS A 34 -4.066 0.783 0.773 1.00 1.00 H new ATOM 518 N TYR A 35 -6.058 2.973 0.683 1.00 1.00 N ATOM 519 CA TYR A 35 -7.393 3.539 0.859 1.00 1.00 C ATOM 520 C TYR A 35 -8.471 2.475 0.937 1.00 1.00 C ATOM 521 O TYR A 35 -9.370 2.569 1.768 1.00 1.00 O ATOM 522 CB TYR A 35 -7.728 4.444 -0.332 1.00 1.00 C ATOM 523 CG TYR A 35 -6.709 5.508 -0.663 1.00 1.00 C ATOM 524 CD1 TYR A 35 -6.801 6.776 -0.068 1.00 1.00 C ATOM 525 CD2 TYR A 35 -5.705 5.243 -1.611 1.00 1.00 C ATOM 526 CE1 TYR A 35 -5.932 7.803 -0.472 1.00 1.00 C ATOM 527 CE2 TYR A 35 -4.820 6.259 -2.002 1.00 1.00 C ATOM 528 CZ TYR A 35 -4.951 7.552 -1.454 1.00 1.00 C ATOM 529 OH TYR A 35 -4.123 8.547 -1.874 1.00 1.00 O ATOM 0 H TYR A 35 -6.022 2.183 0.039 1.00 1.00 H new ATOM 0 HA TYR A 35 -7.376 4.092 1.798 1.00 1.00 H new ATOM 0 HB2 TYR A 35 -7.867 3.816 -1.212 1.00 1.00 H new ATOM 0 HB3 TYR A 35 -8.682 4.932 -0.135 1.00 1.00 H new ATOM 0 HD1 TYR A 35 -7.538 6.962 0.699 1.00 1.00 H new ATOM 0 HD2 TYR A 35 -5.615 4.256 -2.039 1.00 1.00 H new ATOM 0 HE1 TYR A 35 -6.015 8.785 -0.031 1.00 1.00 H new ATOM 0 HE2 TYR A 35 -4.041 6.052 -2.720 1.00 1.00 H new ATOM 0 HH TYR A 35 -3.509 8.197 -2.553 1.00 1.00 H new