USER MOD reduce.3.24.130724 H: found=0, std=0, add=174, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 139 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 6 LYS NZ :NH3+ -157:sc= 3.07 (180deg=2.58) USER MOD Single : A 9 THR OG1 : rot -58:sc= 1.17 USER MOD Single : A 14 SER OG : rot 180:sc= -0.128 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 ASN : amide:sc= -0.15 K(o=-0.15,f=-2.2) USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 45 N ALA A 4 -7.586 -3.653 2.087 1.00 0.00 N ATOM 46 CA ALA A 4 -6.153 -3.427 1.958 1.00 0.00 C ATOM 47 C ALA A 4 -5.813 -3.177 0.488 1.00 0.00 C ATOM 48 O ALA A 4 -5.800 -4.105 -0.317 1.00 0.00 O ATOM 49 CB ALA A 4 -5.386 -4.629 2.521 1.00 0.00 C ATOM 0 HA ALA A 4 -5.857 -2.548 2.531 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -4.314 -4.455 2.422 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -5.637 -4.760 3.574 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -5.660 -5.527 1.968 1.00 0.00 H new ATOM 55 N ILE A 5 -5.539 -1.919 0.134 1.00 0.00 N ATOM 56 CA ILE A 5 -5.093 -1.542 -1.203 1.00 0.00 C ATOM 57 C ILE A 5 -3.729 -2.195 -1.464 1.00 0.00 C ATOM 58 O ILE A 5 -2.901 -2.266 -0.558 1.00 0.00 O ATOM 59 CB ILE A 5 -5.048 -0.004 -1.297 1.00 0.00 C ATOM 60 CG1 ILE A 5 -6.469 0.586 -1.188 1.00 0.00 C ATOM 61 CG2 ILE A 5 -4.386 0.460 -2.602 1.00 0.00 C ATOM 62 CD1 ILE A 5 -6.455 2.069 -0.800 1.00 0.00 C ATOM 0 H ILE A 5 -5.622 -1.130 0.775 1.00 0.00 H new ATOM 0 HA ILE A 5 -5.780 -1.894 -1.972 1.00 0.00 H new ATOM 0 HB ILE A 5 -4.446 0.359 -0.464 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -6.983 0.467 -2.142 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -7.037 0.024 -0.447 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -4.371 1.549 -2.635 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -3.365 0.082 -2.646 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -4.951 0.079 -3.452 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -7.479 2.438 -0.736 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -5.966 2.188 0.167 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -5.911 2.637 -1.554 1.00 0.00 H new ATOM 73 N LYS A 6 -3.492 -2.692 -2.685 1.00 0.00 N ATOM 74 CA LYS A 6 -2.252 -3.372 -3.053 1.00 0.00 C ATOM 75 C LYS A 6 -1.104 -2.366 -3.238 1.00 0.00 C ATOM 76 O LYS A 6 -1.356 -1.197 -3.514 1.00 0.00 O ATOM 77 CB LYS A 6 -2.481 -4.205 -4.329 1.00 0.00 C ATOM 78 CG LYS A 6 -1.852 -5.599 -4.217 1.00 0.00 C ATOM 79 CD LYS A 6 -2.734 -6.521 -3.356 1.00 0.00 C ATOM 80 CE LYS A 6 -1.979 -7.772 -2.887 1.00 0.00 C ATOM 81 NZ LYS A 6 -1.037 -7.471 -1.788 1.00 0.00 N ATOM 0 H LYS A 6 -4.165 -2.631 -3.449 1.00 0.00 H new ATOM 0 HA LYS A 6 -1.961 -4.044 -2.245 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -3.551 -4.302 -4.513 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -2.057 -3.682 -5.186 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -1.728 -6.029 -5.211 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -0.858 -5.522 -3.776 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -3.094 -5.969 -2.488 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -3.611 -6.821 -3.929 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -2.695 -8.524 -2.555 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -1.432 -8.201 -3.726 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -0.293 -8.197 -1.760 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -0.605 -6.539 -1.947 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -1.550 -7.465 -0.883 1.00 0.00 H new ATOM 91 N CYS A 7 0.151 -2.812 -3.093 1.00 0.00 N ATOM 92 CA CYS A 7 1.334 -1.958 -3.201 1.00 0.00 C ATOM 93 C CYS A 7 2.555 -2.832 -3.469 1.00 0.00 C ATOM 94 O CYS A 7 2.673 -3.870 -2.824 1.00 0.00 O ATOM 95 CB CYS A 7 1.500 -1.221 -1.874 1.00 0.00 C ATOM 96 SG CYS A 7 2.895 -0.097 -1.721 1.00 0.00 S ATOM 0 H CYS A 7 0.372 -3.788 -2.895 1.00 0.00 H new ATOM 0 HA CYS A 7 1.227 -1.242 -4.016 1.00 0.00 H new ATOM 0 HB2 CYS A 7 0.588 -0.654 -1.687 1.00 0.00 H new ATOM 0 HB3 CYS A 7 1.579 -1.966 -1.082 1.00 0.00 H new ATOM 100 N ALA A 8 3.441 -2.458 -4.403 1.00 0.00 N ATOM 101 CA ALA A 8 4.663 -3.215 -4.673 1.00 0.00 C ATOM 102 C ALA A 8 5.871 -2.470 -4.103 1.00 0.00 C ATOM 103 O ALA A 8 6.619 -3.025 -3.300 1.00 0.00 O ATOM 104 CB ALA A 8 4.806 -3.484 -6.173 1.00 0.00 C ATOM 0 H ALA A 8 3.329 -1.629 -4.986 1.00 0.00 H new ATOM 0 HA ALA A 8 4.607 -4.185 -4.178 1.00 0.00 H new ATOM 0 HB1 ALA A 8 5.721 -4.048 -6.356 1.00 0.00 H new ATOM 0 HB2 ALA A 8 3.949 -4.059 -6.523 1.00 0.00 H new ATOM 0 HB3 ALA A 8 4.851 -2.536 -6.710 1.00 0.00 H new ATOM 110 N THR A 9 6.038 -1.210 -4.499 1.00 0.00 N ATOM 111 CA THR A 9 7.063 -0.301 -4.012 1.00 0.00 C ATOM 112 C THR A 9 6.415 0.765 -3.131 1.00 0.00 C ATOM 113 O THR A 9 5.236 1.073 -3.294 1.00 0.00 O ATOM 114 CB THR A 9 7.778 0.354 -5.205 1.00 0.00 C ATOM 115 OG1 THR A 9 6.873 1.086 -6.013 1.00 0.00 O ATOM 116 CG2 THR A 9 8.480 -0.694 -6.072 1.00 0.00 C ATOM 0 H THR A 9 5.434 -0.780 -5.199 1.00 0.00 H new ATOM 0 HA THR A 9 7.796 -0.852 -3.423 1.00 0.00 H new ATOM 0 HB THR A 9 8.520 1.037 -4.790 1.00 0.00 H new ATOM 0 HG1 THR A 9 6.165 0.489 -6.334 1.00 0.00 H new ATOM 0 HG21 THR A 9 8.977 -0.201 -6.908 1.00 0.00 H new ATOM 0 HG22 THR A 9 9.219 -1.226 -5.473 1.00 0.00 H new ATOM 0 HG23 THR A 9 7.745 -1.402 -6.454 1.00 0.00 H new ATOM 124 N ASP A 10 7.187 1.366 -2.225 1.00 0.00 N ATOM 125 CA ASP A 10 6.852 2.630 -1.573 1.00 0.00 C ATOM 126 C ASP A 10 6.154 3.574 -2.561 1.00 0.00 C ATOM 127 O ASP A 10 4.998 3.943 -2.354 1.00 0.00 O ATOM 128 CB ASP A 10 8.146 3.243 -1.015 1.00 0.00 C ATOM 129 CG ASP A 10 9.276 3.101 -2.026 1.00 0.00 C ATOM 130 OD1 ASP A 10 9.399 4.011 -2.870 1.00 0.00 O ATOM 131 OD2 ASP A 10 9.849 1.990 -2.054 1.00 0.00 O ATOM 0 H ASP A 10 8.080 0.979 -1.919 1.00 0.00 H new ATOM 0 HA ASP A 10 6.156 2.462 -0.752 1.00 0.00 H new ATOM 0 HB2 ASP A 10 7.987 4.296 -0.782 1.00 0.00 H new ATOM 0 HB3 ASP A 10 8.418 2.748 -0.083 1.00 0.00 H new ATOM 135 N ALA A 11 6.821 3.888 -3.673 1.00 0.00 N ATOM 136 CA ALA A 11 6.334 4.695 -4.785 1.00 0.00 C ATOM 137 C ALA A 11 5.019 4.228 -5.434 1.00 0.00 C ATOM 138 O ALA A 11 4.574 4.885 -6.376 1.00 0.00 O ATOM 139 CB ALA A 11 7.444 4.784 -5.836 1.00 0.00 C ATOM 0 H ALA A 11 7.776 3.563 -3.827 1.00 0.00 H new ATOM 0 HA ALA A 11 6.085 5.669 -4.364 1.00 0.00 H new ATOM 0 HB1 ALA A 11 7.100 5.384 -6.678 1.00 0.00 H new ATOM 0 HB2 ALA A 11 8.326 5.249 -5.395 1.00 0.00 H new ATOM 0 HB3 ALA A 11 7.697 3.782 -6.184 1.00 0.00 H new ATOM 145 N ASP A 12 4.399 3.120 -5.007 1.00 0.00 N ATOM 146 CA ASP A 12 3.027 2.755 -5.370 1.00 0.00 C ATOM 147 C ASP A 12 2.047 3.286 -4.334 1.00 0.00 C ATOM 148 O ASP A 12 0.991 3.799 -4.701 1.00 0.00 O ATOM 149 CB ASP A 12 2.845 1.240 -5.540 1.00 0.00 C ATOM 150 CG ASP A 12 3.627 0.679 -6.713 1.00 0.00 C ATOM 151 OD1 ASP A 12 3.319 1.076 -7.862 1.00 0.00 O ATOM 152 OD2 ASP A 12 4.542 -0.125 -6.440 1.00 0.00 O ATOM 0 H ASP A 12 4.846 2.442 -4.389 1.00 0.00 H new ATOM 0 HA ASP A 12 2.822 3.215 -6.337 1.00 0.00 H new ATOM 0 HB2 ASP A 12 3.160 0.737 -4.626 1.00 0.00 H new ATOM 0 HB3 ASP A 12 1.786 1.019 -5.677 1.00 0.00 H new ATOM 156 N CYS A 13 2.367 3.175 -3.041 1.00 0.00 N ATOM 157 CA CYS A 13 1.500 3.756 -2.024 1.00 0.00 C ATOM 158 C CYS A 13 1.642 5.274 -2.078 1.00 0.00 C ATOM 159 O CYS A 13 0.654 5.990 -2.253 1.00 0.00 O ATOM 160 CB CYS A 13 1.773 3.191 -0.624 1.00 0.00 C ATOM 161 SG CYS A 13 0.439 3.565 0.533 1.00 0.00 S ATOM 0 H CYS A 13 3.197 2.701 -2.685 1.00 0.00 H new ATOM 0 HA CYS A 13 0.466 3.484 -2.238 1.00 0.00 H new ATOM 0 HB2 CYS A 13 1.903 2.111 -0.689 1.00 0.00 H new ATOM 0 HB3 CYS A 13 2.708 3.603 -0.244 1.00 0.00 H new ATOM 165 N SER A 14 2.896 5.742 -2.032 1.00 0.00 N ATOM 166 CA SER A 14 3.291 7.112 -2.317 1.00 0.00 C ATOM 167 C SER A 14 3.065 7.417 -3.800 1.00 0.00 C ATOM 168 O SER A 14 3.997 7.504 -4.596 1.00 0.00 O ATOM 169 CB SER A 14 4.747 7.342 -1.886 1.00 0.00 C ATOM 170 OG SER A 14 5.039 8.729 -1.915 1.00 0.00 O ATOM 0 H SER A 14 3.687 5.148 -1.785 1.00 0.00 H new ATOM 0 HA SER A 14 2.674 7.804 -1.743 1.00 0.00 H new ATOM 0 HB2 SER A 14 4.906 6.948 -0.882 1.00 0.00 H new ATOM 0 HB3 SER A 14 5.423 6.804 -2.551 1.00 0.00 H new ATOM 0 HG SER A 14 5.968 8.874 -1.638 1.00 0.00 H new ATOM 175 N ARG A 15 1.790 7.560 -4.149 1.00 0.00 N ATOM 176 CA ARG A 15 1.256 7.845 -5.472 1.00 0.00 C ATOM 177 C ARG A 15 -0.244 8.044 -5.290 1.00 0.00 C ATOM 178 O ARG A 15 -0.808 9.032 -5.754 1.00 0.00 O ATOM 179 CB ARG A 15 1.544 6.686 -6.441 1.00 0.00 C ATOM 180 CG ARG A 15 1.168 7.008 -7.895 1.00 0.00 C ATOM 181 CD ARG A 15 1.273 5.752 -8.772 1.00 0.00 C ATOM 182 NE ARG A 15 2.625 5.171 -8.721 1.00 0.00 N ATOM 183 CZ ARG A 15 2.929 3.866 -8.811 1.00 0.00 C ATOM 184 NH1 ARG A 15 2.010 2.947 -9.113 1.00 0.00 N ATOM 185 NH2 ARG A 15 4.156 3.445 -8.521 1.00 0.00 N ATOM 0 H ARG A 15 1.046 7.472 -3.457 1.00 0.00 H new ATOM 0 HA ARG A 15 1.721 8.731 -5.903 1.00 0.00 H new ATOM 0 HB2 ARG A 15 2.604 6.435 -6.393 1.00 0.00 H new ATOM 0 HB3 ARG A 15 0.993 5.804 -6.116 1.00 0.00 H new ATOM 0 HG2 ARG A 15 0.152 7.402 -7.935 1.00 0.00 H new ATOM 0 HG3 ARG A 15 1.827 7.785 -8.283 1.00 0.00 H new ATOM 0 HD2 ARG A 15 0.545 5.012 -8.439 1.00 0.00 H new ATOM 0 HD3 ARG A 15 1.023 6.004 -9.802 1.00 0.00 H new ATOM 0 HE ARG A 15 3.403 5.820 -8.607 1.00 0.00 H new ATOM 0 HH11 ARG A 15 1.044 3.228 -9.283 1.00 0.00 H new ATOM 0 HH12 ARG A 15 2.273 1.963 -9.174 1.00 0.00 H new ATOM 0 HH21 ARG A 15 4.869 4.114 -8.229 1.00 0.00 H new ATOM 0 HH22 ARG A 15 4.385 2.453 -8.590 1.00 0.00 H new ATOM 196 N LYS A 16 -0.880 7.102 -4.583 1.00 0.00 N ATOM 197 CA LYS A 16 -2.295 7.162 -4.258 1.00 0.00 C ATOM 198 C LYS A 16 -2.511 7.883 -2.924 1.00 0.00 C ATOM 199 O LYS A 16 -3.460 8.651 -2.793 1.00 0.00 O ATOM 200 CB LYS A 16 -2.862 5.736 -4.238 1.00 0.00 C ATOM 201 CG LYS A 16 -4.395 5.748 -4.174 1.00 0.00 C ATOM 202 CD LYS A 16 -4.933 4.316 -4.282 1.00 0.00 C ATOM 203 CE LYS A 16 -6.468 4.316 -4.249 1.00 0.00 C ATOM 204 NZ LYS A 16 -7.026 2.957 -4.403 1.00 0.00 N ATOM 0 H LYS A 16 -0.414 6.270 -4.220 1.00 0.00 H new ATOM 0 HA LYS A 16 -2.827 7.736 -5.016 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -2.537 5.200 -5.130 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -2.464 5.196 -3.379 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -4.725 6.200 -3.239 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -4.797 6.359 -4.983 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -4.583 3.858 -5.207 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -4.545 3.712 -3.461 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -6.810 4.743 -3.306 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -6.848 4.956 -5.046 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -8.065 3.003 -4.375 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -6.721 2.558 -5.314 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -6.685 2.352 -3.629 1.00 0.00 H new ATOM 214 N CYS A 17 -1.657 7.612 -1.929 1.00 0.00 N ATOM 215 CA CYS A 17 -1.759 8.163 -0.582 1.00 0.00 C ATOM 216 C CYS A 17 -0.489 8.964 -0.263 1.00 0.00 C ATOM 217 O CYS A 17 0.604 8.410 -0.366 1.00 0.00 O ATOM 218 CB CYS A 17 -1.986 7.018 0.407 1.00 0.00 C ATOM 219 SG CYS A 17 -1.928 7.513 2.142 1.00 0.00 S ATOM 0 H CYS A 17 -0.859 6.988 -2.046 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.605 8.846 -0.504 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -2.956 6.564 0.203 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -1.232 6.250 0.235 1.00 0.00 H new ATOM 223 N PRO A 18 -0.592 10.269 0.045 1.00 0.00 N ATOM 224 CA PRO A 18 0.564 11.145 0.189 1.00 0.00 C ATOM 225 C PRO A 18 1.248 10.968 1.550 1.00 0.00 C ATOM 226 O PRO A 18 0.786 10.207 2.395 1.00 0.00 O ATOM 227 CB PRO A 18 0.002 12.561 0.018 1.00 0.00 C ATOM 228 CG PRO A 18 -1.403 12.436 0.602 1.00 0.00 C ATOM 229 CD PRO A 18 -1.825 11.032 0.165 1.00 0.00 C ATOM 0 HA PRO A 18 1.338 10.920 -0.545 1.00 0.00 H new ATOM 0 HB2 PRO A 18 0.598 13.301 0.552 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -0.020 12.865 -1.029 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -1.401 12.539 1.687 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -2.074 13.201 0.210 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -2.496 10.580 0.896 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -2.361 11.062 -0.784 1.00 0.00 H new ATOM 234 N GLY A 19 2.357 11.691 1.757 1.00 0.00 N ATOM 235 CA GLY A 19 3.139 11.658 2.993 1.00 0.00 C ATOM 236 C GLY A 19 4.131 10.495 2.998 1.00 0.00 C ATOM 237 O GLY A 19 4.333 9.853 4.025 1.00 0.00 O ATOM 0 H GLY A 19 2.740 12.325 1.056 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.678 12.598 3.109 1.00 0.00 H new ATOM 0 HA3 GLY A 19 2.468 11.569 3.847 1.00 0.00 H new ATOM 241 N ASN A 20 4.732 10.228 1.831 1.00 0.00 N ATOM 242 CA ASN A 20 5.589 9.087 1.514 1.00 0.00 C ATOM 243 C ASN A 20 5.389 7.841 2.392 1.00 0.00 C ATOM 244 O ASN A 20 6.311 7.428 3.095 1.00 0.00 O ATOM 245 CB ASN A 20 7.065 9.505 1.442 1.00 0.00 C ATOM 246 CG ASN A 20 7.931 8.389 0.849 1.00 0.00 C ATOM 247 OD1 ASN A 20 7.426 7.446 0.248 1.00 0.00 O ATOM 248 ND2 ASN A 20 9.248 8.492 0.995 1.00 0.00 N ATOM 0 H ASN A 20 4.622 10.850 1.030 1.00 0.00 H new ATOM 0 HA ASN A 20 5.263 8.764 0.525 1.00 0.00 H new ATOM 0 HB2 ASN A 20 7.161 10.405 0.834 1.00 0.00 H new ATOM 0 HB3 ASN A 20 7.424 9.755 2.441 1.00 0.00 H new ATOM 0 HD21 ASN A 20 9.862 7.778 0.603 1.00 0.00 H new ATOM 0 HD22 ASN A 20 9.645 9.285 1.499 1.00 0.00 H new ATOM 254 N PRO A 21 4.208 7.210 2.343 1.00 0.00 N ATOM 255 CA PRO A 21 3.969 5.965 3.043 1.00 0.00 C ATOM 256 C PRO A 21 4.626 4.801 2.286 1.00 0.00 C ATOM 257 O PRO A 21 4.594 4.785 1.055 1.00 0.00 O ATOM 258 CB PRO A 21 2.452 5.805 3.049 1.00 0.00 C ATOM 259 CG PRO A 21 2.027 6.493 1.751 1.00 0.00 C ATOM 260 CD PRO A 21 3.004 7.657 1.663 1.00 0.00 C ATOM 0 HA PRO A 21 4.385 5.968 4.050 1.00 0.00 H new ATOM 0 HB2 PRO A 21 2.157 4.756 3.065 1.00 0.00 H new ATOM 0 HB3 PRO A 21 2.000 6.276 3.922 1.00 0.00 H new ATOM 0 HG2 PRO A 21 2.110 5.827 0.892 1.00 0.00 H new ATOM 0 HG3 PRO A 21 0.992 6.833 1.791 1.00 0.00 H new ATOM 0 HD2 PRO A 21 3.213 7.915 0.625 1.00 0.00 H new ATOM 0 HD3 PRO A 21 2.594 8.549 2.137 1.00 0.00 H new ATOM 265 N PRO A 22 5.182 3.806 2.993 1.00 0.00 N ATOM 266 CA PRO A 22 5.709 2.601 2.376 1.00 0.00 C ATOM 267 C PRO A 22 4.576 1.624 2.025 1.00 0.00 C ATOM 268 O PRO A 22 3.397 1.877 2.294 1.00 0.00 O ATOM 269 CB PRO A 22 6.647 2.012 3.437 1.00 0.00 C ATOM 270 CG PRO A 22 5.962 2.399 4.748 1.00 0.00 C ATOM 271 CD PRO A 22 5.386 3.780 4.434 1.00 0.00 C ATOM 0 HA PRO A 22 6.225 2.802 1.437 1.00 0.00 H new ATOM 0 HB2 PRO A 22 6.744 0.931 3.335 1.00 0.00 H new ATOM 0 HB3 PRO A 22 7.651 2.431 3.366 1.00 0.00 H new ATOM 0 HG2 PRO A 22 5.182 1.688 5.022 1.00 0.00 H new ATOM 0 HG3 PRO A 22 6.668 2.434 5.578 1.00 0.00 H new ATOM 0 HD2 PRO A 22 4.448 3.942 4.965 1.00 0.00 H new ATOM 0 HD3 PRO A 22 6.070 4.569 4.746 1.00 0.00 H new ATOM 276 N CYS A 23 4.943 0.462 1.477 1.00 0.00 N ATOM 277 CA CYS A 23 4.045 -0.682 1.471 1.00 0.00 C ATOM 278 C CYS A 23 4.114 -1.349 2.843 1.00 0.00 C ATOM 279 O CYS A 23 5.194 -1.743 3.284 1.00 0.00 O ATOM 280 CB CYS A 23 4.425 -1.742 0.427 1.00 0.00 C ATOM 281 SG CYS A 23 4.560 -1.272 -1.310 1.00 0.00 S ATOM 0 H CYS A 23 5.848 0.295 1.037 1.00 0.00 H new ATOM 0 HA CYS A 23 3.050 -0.310 1.228 1.00 0.00 H new ATOM 0 HB2 CYS A 23 5.384 -2.166 0.726 1.00 0.00 H new ATOM 0 HB3 CYS A 23 3.689 -2.543 0.492 1.00 0.00 H new ATOM 285 N ARG A 24 2.967 -1.597 3.471 1.00 0.00 N ATOM 286 CA ARG A 24 2.833 -2.732 4.365 1.00 0.00 C ATOM 287 C ARG A 24 2.955 -3.998 3.507 1.00 0.00 C ATOM 288 O ARG A 24 1.952 -4.603 3.136 1.00 0.00 O ATOM 289 CB ARG A 24 1.494 -2.653 5.119 1.00 0.00 C ATOM 290 CG ARG A 24 1.348 -3.789 6.148 1.00 0.00 C ATOM 291 CD ARG A 24 0.140 -4.685 5.841 1.00 0.00 C ATOM 292 NE ARG A 24 0.131 -5.897 6.680 1.00 0.00 N ATOM 293 CZ ARG A 24 -0.307 -5.972 7.948 1.00 0.00 C ATOM 294 NH1 ARG A 24 -0.762 -4.876 8.563 1.00 0.00 N ATOM 295 NH2 ARG A 24 -0.280 -7.144 8.594 1.00 0.00 N ATOM 0 H ARG A 24 2.125 -1.029 3.375 1.00 0.00 H new ATOM 0 HA ARG A 24 3.611 -2.741 5.128 1.00 0.00 H new ATOM 0 HB2 ARG A 24 1.419 -1.691 5.627 1.00 0.00 H new ATOM 0 HB3 ARG A 24 0.672 -2.702 4.405 1.00 0.00 H new ATOM 0 HG2 ARG A 24 2.256 -4.392 6.154 1.00 0.00 H new ATOM 0 HG3 ARG A 24 1.241 -3.364 7.146 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -0.780 -4.123 6.004 1.00 0.00 H new ATOM 0 HD3 ARG A 24 0.157 -4.971 4.789 1.00 0.00 H new ATOM 0 HE ARG A 24 0.489 -6.755 6.261 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -0.777 -3.983 8.070 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -1.095 -4.932 9.526 1.00 0.00 H new ATOM 0 HH21 ARG A 24 0.073 -7.978 8.124 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -0.612 -7.203 9.557 1.00 0.00 H new ATOM 306 N ASN A 25 4.200 -4.362 3.177 1.00 0.00 N ATOM 307 CA ASN A 25 4.616 -5.622 2.557 1.00 0.00 C ATOM 308 C ASN A 25 3.572 -6.188 1.594 1.00 0.00 C ATOM 309 O ASN A 25 2.896 -7.169 1.903 1.00 0.00 O ATOM 310 CB ASN A 25 4.974 -6.646 3.645 1.00 0.00 C ATOM 311 CG ASN A 25 6.104 -6.160 4.544 1.00 0.00 C ATOM 312 OD1 ASN A 25 5.867 -5.740 5.672 1.00 0.00 O ATOM 313 ND2 ASN A 25 7.342 -6.200 4.055 1.00 0.00 N ATOM 0 H ASN A 25 4.993 -3.744 3.348 1.00 0.00 H new ATOM 0 HA ASN A 25 5.499 -5.410 1.954 1.00 0.00 H new ATOM 0 HB2 ASN A 25 4.092 -6.852 4.252 1.00 0.00 H new ATOM 0 HB3 ASN A 25 5.264 -7.586 3.175 1.00 0.00 H new ATOM 0 HD21 ASN A 25 8.125 -5.876 4.622 1.00 0.00 H new ATOM 0 HD22 ASN A 25 7.507 -6.555 3.113 1.00 0.00 H new ATOM 319 N GLY A 26 3.437 -5.572 0.416 1.00 0.00 N ATOM 320 CA GLY A 26 2.508 -6.022 -0.610 1.00 0.00 C ATOM 321 C GLY A 26 1.220 -5.196 -0.636 1.00 0.00 C ATOM 322 O GLY A 26 0.454 -5.298 -1.601 1.00 0.00 O ATOM 0 H GLY A 26 3.973 -4.745 0.152 1.00 0.00 H new ATOM 0 HA2 GLY A 26 2.992 -5.965 -1.585 1.00 0.00 H new ATOM 0 HA3 GLY A 26 2.261 -7.070 -0.438 1.00 0.00 H new ATOM 326 N PHE A 27 0.935 -4.427 0.421 1.00 0.00 N ATOM 327 CA PHE A 27 -0.257 -3.599 0.534 1.00 0.00 C ATOM 328 C PHE A 27 0.142 -2.199 0.990 1.00 0.00 C ATOM 329 O PHE A 27 1.205 -2.037 1.576 1.00 0.00 O ATOM 330 CB PHE A 27 -1.228 -4.242 1.526 1.00 0.00 C ATOM 331 CG PHE A 27 -1.704 -5.627 1.130 1.00 0.00 C ATOM 332 CD1 PHE A 27 -1.005 -6.769 1.563 1.00 0.00 C ATOM 333 CD2 PHE A 27 -2.913 -5.776 0.427 1.00 0.00 C ATOM 334 CE1 PHE A 27 -1.563 -8.048 1.379 1.00 0.00 C ATOM 335 CE2 PHE A 27 -3.497 -7.047 0.287 1.00 0.00 C ATOM 336 CZ PHE A 27 -2.826 -8.184 0.772 1.00 0.00 C ATOM 0 H PHE A 27 1.545 -4.366 1.237 1.00 0.00 H new ATOM 0 HA PHE A 27 -0.753 -3.520 -0.433 1.00 0.00 H new ATOM 0 HB2 PHE A 27 -0.745 -4.302 2.501 1.00 0.00 H new ATOM 0 HB3 PHE A 27 -2.095 -3.592 1.640 1.00 0.00 H new ATOM 0 HD1 PHE A 27 -0.040 -6.664 2.037 1.00 0.00 H new ATOM 0 HD2 PHE A 27 -3.394 -4.912 -0.006 1.00 0.00 H new ATOM 0 HE1 PHE A 27 -1.022 -8.925 1.703 1.00 0.00 H new ATOM 0 HE2 PHE A 27 -4.459 -7.150 -0.192 1.00 0.00 H new ATOM 0 HZ PHE A 27 -3.279 -9.160 0.679 1.00 0.00 H new ATOM 345 N CYS A 28 -0.661 -1.179 0.695 1.00 0.00 N ATOM 346 CA CYS A 28 -0.381 0.203 1.087 1.00 0.00 C ATOM 347 C CYS A 28 -0.252 0.267 2.611 1.00 0.00 C ATOM 348 O CYS A 28 -1.124 -0.262 3.296 1.00 0.00 O ATOM 349 CB CYS A 28 -1.545 1.116 0.658 1.00 0.00 C ATOM 350 SG CYS A 28 -1.193 2.593 -0.330 1.00 0.00 S ATOM 0 H CYS A 28 -1.531 -1.288 0.174 1.00 0.00 H new ATOM 0 HA CYS A 28 0.540 0.534 0.607 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -2.250 0.505 0.095 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -2.057 1.442 1.563 1.00 0.00 H new ATOM 354 N ALA A 29 0.777 0.924 3.160 1.00 0.00 N ATOM 355 CA ALA A 29 0.708 1.306 4.566 1.00 0.00 C ATOM 356 C ALA A 29 -0.285 2.464 4.702 1.00 0.00 C ATOM 357 O ALA A 29 -1.241 2.395 5.470 1.00 0.00 O ATOM 358 CB ALA A 29 2.094 1.692 5.091 1.00 0.00 C ATOM 0 H ALA A 29 1.632 1.191 2.672 1.00 0.00 H new ATOM 0 HA ALA A 29 0.365 0.464 5.167 1.00 0.00 H new ATOM 0 HB1 ALA A 29 2.020 1.974 6.141 1.00 0.00 H new ATOM 0 HB2 ALA A 29 2.771 0.844 4.990 1.00 0.00 H new ATOM 0 HB3 ALA A 29 2.479 2.534 4.516 1.00 0.00 H new ATOM 364 N CYS A 30 -0.049 3.516 3.915 1.00 0.00 N ATOM 365 CA CYS A 30 -0.802 4.765 3.845 1.00 0.00 C ATOM 366 C CYS A 30 -0.944 5.490 5.185 1.00 0.00 C ATOM 367 O CYS A 30 -0.339 6.540 5.383 1.00 0.00 O ATOM 368 CB CYS A 30 -2.153 4.578 3.158 1.00 0.00 C ATOM 369 SG CYS A 30 -3.134 6.099 3.097 1.00 0.00 S ATOM 0 H CYS A 30 0.734 3.514 3.261 1.00 0.00 H new ATOM 0 HA CYS A 30 -0.197 5.426 3.224 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -1.991 4.216 2.143 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -2.718 3.809 3.684 1.00 0.00 H new