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 Set 1.1: A 14 SER OG : rot 114:sc= 1.07 USER MOD Set 1.2: A 20 ASN : amide:sc= 0.227 K(o=1.3,f=-0.52!) USER MOD Single : A 6 LYS NZ :NH3+ -159:sc= 2.8 (180deg=1.69) USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 ASN : amide:sc= -0.237 K(o=-0.24,f=-1.3) USER MOD ----------------------------------------------------------------- ATOM 45 N ALA A 4 -7.798 -3.284 1.113 1.00 0.00 N ATOM 46 CA ALA A 4 -6.351 -3.107 1.116 1.00 0.00 C ATOM 47 C ALA A 4 -5.775 -3.035 -0.307 1.00 0.00 C ATOM 48 O ALA A 4 -5.640 -4.038 -1.005 1.00 0.00 O ATOM 49 CB ALA A 4 -5.667 -4.149 2.009 1.00 0.00 C ATOM 0 HA ALA A 4 -6.130 -2.137 1.561 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -4.589 -3.992 1.991 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -6.032 -4.048 3.031 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -5.894 -5.149 1.640 1.00 0.00 H new ATOM 55 N ILE A 5 -5.414 -1.824 -0.734 1.00 0.00 N ATOM 56 CA ILE A 5 -4.841 -1.548 -2.047 1.00 0.00 C ATOM 57 C ILE A 5 -3.438 -2.164 -2.113 1.00 0.00 C ATOM 58 O ILE A 5 -2.629 -1.911 -1.219 1.00 0.00 O ATOM 59 CB ILE A 5 -4.796 -0.019 -2.245 1.00 0.00 C ATOM 60 CG1 ILE A 5 -6.205 0.605 -2.193 1.00 0.00 C ATOM 61 CG2 ILE A 5 -4.127 0.350 -3.576 1.00 0.00 C ATOM 62 CD1 ILE A 5 -6.149 2.055 -1.705 1.00 0.00 C ATOM 0 H ILE A 5 -5.516 -0.988 -0.159 1.00 0.00 H new ATOM 0 HA ILE A 5 -5.443 -1.986 -2.843 1.00 0.00 H new ATOM 0 HB ILE A 5 -4.205 0.385 -1.423 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -6.659 0.569 -3.183 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -6.841 0.019 -1.529 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -4.110 1.434 -3.687 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -3.106 -0.032 -3.588 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -4.689 -0.090 -4.400 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -7.157 2.469 -1.679 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -5.718 2.086 -0.704 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -5.532 2.644 -2.384 1.00 0.00 H new ATOM 73 N LYS A 6 -3.140 -2.970 -3.141 1.00 0.00 N ATOM 74 CA LYS A 6 -1.811 -3.555 -3.311 1.00 0.00 C ATOM 75 C LYS A 6 -0.759 -2.500 -3.694 1.00 0.00 C ATOM 76 O LYS A 6 -1.093 -1.419 -4.170 1.00 0.00 O ATOM 77 CB LYS A 6 -1.838 -4.762 -4.269 1.00 0.00 C ATOM 78 CG LYS A 6 -2.338 -6.072 -3.623 1.00 0.00 C ATOM 79 CD LYS A 6 -1.373 -6.579 -2.535 1.00 0.00 C ATOM 80 CE LYS A 6 -1.670 -7.978 -1.984 1.00 0.00 C ATOM 81 NZ LYS A 6 -1.208 -8.126 -0.582 1.00 0.00 N ATOM 0 H LYS A 6 -3.807 -3.230 -3.868 1.00 0.00 H new ATOM 0 HA LYS A 6 -1.499 -3.944 -2.342 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -2.477 -4.523 -5.119 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -0.834 -4.923 -4.660 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -3.324 -5.909 -3.187 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -2.452 -6.836 -4.392 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -0.362 -6.576 -2.942 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -1.385 -5.872 -1.706 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -2.742 -8.169 -2.036 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -1.182 -8.726 -2.609 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -1.092 -9.135 -0.360 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -0.297 -7.638 -0.463 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -1.911 -7.709 0.061 1.00 0.00 H new ATOM 91 N CYS A 7 0.509 -2.815 -3.415 1.00 0.00 N ATOM 92 CA CYS A 7 1.619 -1.878 -3.295 1.00 0.00 C ATOM 93 C CYS A 7 2.906 -2.696 -3.369 1.00 0.00 C ATOM 94 O CYS A 7 3.089 -3.586 -2.541 1.00 0.00 O ATOM 95 CB CYS A 7 1.490 -1.215 -1.919 1.00 0.00 C ATOM 96 SG CYS A 7 2.708 0.018 -1.397 1.00 0.00 S ATOM 0 H CYS A 7 0.799 -3.780 -3.260 1.00 0.00 H new ATOM 0 HA CYS A 7 1.622 -1.118 -4.076 1.00 0.00 H new ATOM 0 HB2 CYS A 7 0.509 -0.741 -1.877 1.00 0.00 H new ATOM 0 HB3 CYS A 7 1.492 -2.010 -1.173 1.00 0.00 H new ATOM 100 N ALA A 8 3.776 -2.449 -4.350 1.00 0.00 N ATOM 101 CA ALA A 8 5.071 -3.108 -4.440 1.00 0.00 C ATOM 102 C ALA A 8 6.118 -2.256 -3.730 1.00 0.00 C ATOM 103 O ALA A 8 6.875 -2.777 -2.912 1.00 0.00 O ATOM 104 CB ALA A 8 5.445 -3.361 -5.906 1.00 0.00 C ATOM 0 H ALA A 8 3.598 -1.785 -5.103 1.00 0.00 H new ATOM 0 HA ALA A 8 5.024 -4.080 -3.948 1.00 0.00 H new ATOM 0 HB1 ALA A 8 6.416 -3.854 -5.954 1.00 0.00 H new ATOM 0 HB2 ALA A 8 4.691 -3.998 -6.369 1.00 0.00 H new ATOM 0 HB3 ALA A 8 5.494 -2.411 -6.438 1.00 0.00 H new ATOM 110 N THR A 9 6.158 -0.952 -4.026 1.00 0.00 N ATOM 111 CA THR A 9 7.131 -0.024 -3.461 1.00 0.00 C ATOM 112 C THR A 9 6.455 1.193 -2.819 1.00 0.00 C ATOM 113 O THR A 9 5.312 1.532 -3.128 1.00 0.00 O ATOM 114 CB THR A 9 8.113 0.411 -4.559 1.00 0.00 C ATOM 115 OG1 THR A 9 7.410 0.989 -5.640 1.00 0.00 O ATOM 116 CG2 THR A 9 8.926 -0.780 -5.080 1.00 0.00 C ATOM 0 H THR A 9 5.505 -0.511 -4.674 1.00 0.00 H new ATOM 0 HA THR A 9 7.675 -0.536 -2.667 1.00 0.00 H new ATOM 0 HB THR A 9 8.794 1.141 -4.122 1.00 0.00 H new ATOM 0 HG1 THR A 9 8.045 1.264 -6.334 1.00 0.00 H new ATOM 0 HG21 THR A 9 9.612 -0.441 -5.856 1.00 0.00 H new ATOM 0 HG22 THR A 9 9.494 -1.219 -4.260 1.00 0.00 H new ATOM 0 HG23 THR A 9 8.250 -1.528 -5.495 1.00 0.00 H new ATOM 124 N ASP A 10 7.208 1.867 -1.942 1.00 0.00 N ATOM 125 CA ASP A 10 7.071 3.274 -1.562 1.00 0.00 C ATOM 126 C ASP A 10 6.297 4.084 -2.606 1.00 0.00 C ATOM 127 O ASP A 10 5.210 4.590 -2.329 1.00 0.00 O ATOM 128 CB ASP A 10 8.492 3.848 -1.379 1.00 0.00 C ATOM 129 CG ASP A 10 9.455 3.262 -2.400 1.00 0.00 C ATOM 130 OD1 ASP A 10 9.946 2.150 -2.106 1.00 0.00 O ATOM 131 OD2 ASP A 10 9.520 3.824 -3.514 1.00 0.00 O ATOM 0 H ASP A 10 7.977 1.414 -1.449 1.00 0.00 H new ATOM 0 HA ASP A 10 6.499 3.342 -0.637 1.00 0.00 H new ATOM 0 HB2 ASP A 10 8.465 4.933 -1.481 1.00 0.00 H new ATOM 0 HB3 ASP A 10 8.848 3.631 -0.372 1.00 0.00 H new ATOM 135 N ALA A 11 6.860 4.200 -3.811 1.00 0.00 N ATOM 136 CA ALA A 11 6.267 4.891 -4.939 1.00 0.00 C ATOM 137 C ALA A 11 4.773 4.591 -5.095 1.00 0.00 C ATOM 138 O ALA A 11 3.991 5.504 -5.352 1.00 0.00 O ATOM 139 CB ALA A 11 7.030 4.528 -6.215 1.00 0.00 C ATOM 0 H ALA A 11 7.773 3.799 -4.027 1.00 0.00 H new ATOM 0 HA ALA A 11 6.347 5.962 -4.754 1.00 0.00 H new ATOM 0 HB1 ALA A 11 6.586 5.047 -7.065 1.00 0.00 H new ATOM 0 HB2 ALA A 11 8.073 4.827 -6.113 1.00 0.00 H new ATOM 0 HB3 ALA A 11 6.975 3.452 -6.378 1.00 0.00 H new ATOM 145 N ASP A 12 4.367 3.319 -5.030 1.00 0.00 N ATOM 146 CA ASP A 12 2.991 2.902 -5.294 1.00 0.00 C ATOM 147 C ASP A 12 2.053 3.531 -4.276 1.00 0.00 C ATOM 148 O ASP A 12 1.053 4.140 -4.656 1.00 0.00 O ATOM 149 CB ASP A 12 2.859 1.378 -5.296 1.00 0.00 C ATOM 150 CG ASP A 12 3.765 0.696 -6.307 1.00 0.00 C ATOM 151 OD1 ASP A 12 3.939 1.249 -7.418 1.00 0.00 O ATOM 152 OD2 ASP A 12 4.269 -0.380 -5.934 1.00 0.00 O ATOM 0 H ASP A 12 4.989 2.547 -4.791 1.00 0.00 H new ATOM 0 HA ASP A 12 2.712 3.250 -6.288 1.00 0.00 H new ATOM 0 HB2 ASP A 12 3.088 0.999 -4.300 1.00 0.00 H new ATOM 0 HB3 ASP A 12 1.824 1.110 -5.508 1.00 0.00 H new ATOM 156 N CYS A 13 2.406 3.429 -2.989 1.00 0.00 N ATOM 157 CA CYS A 13 1.714 4.197 -1.960 1.00 0.00 C ATOM 158 C CYS A 13 1.696 5.661 -2.379 1.00 0.00 C ATOM 159 O CYS A 13 0.627 6.252 -2.490 1.00 0.00 O ATOM 160 CB CYS A 13 2.390 4.088 -0.587 1.00 0.00 C ATOM 161 SG CYS A 13 1.822 2.818 0.563 1.00 0.00 S ATOM 0 H CYS A 13 3.156 2.830 -2.644 1.00 0.00 H new ATOM 0 HA CYS A 13 0.707 3.791 -1.864 1.00 0.00 H new ATOM 0 HB2 CYS A 13 3.455 3.929 -0.755 1.00 0.00 H new ATOM 0 HB3 CYS A 13 2.287 5.053 -0.091 1.00 0.00 H new ATOM 165 N SER A 14 2.880 6.224 -2.628 1.00 0.00 N ATOM 166 CA SER A 14 3.084 7.633 -2.944 1.00 0.00 C ATOM 167 C SER A 14 2.070 8.171 -3.965 1.00 0.00 C ATOM 168 O SER A 14 1.441 9.195 -3.709 1.00 0.00 O ATOM 169 CB SER A 14 4.533 7.867 -3.397 1.00 0.00 C ATOM 170 OG SER A 14 5.106 8.963 -2.712 1.00 0.00 O ATOM 0 H SER A 14 3.750 5.691 -2.614 1.00 0.00 H new ATOM 0 HA SER A 14 2.908 8.203 -2.031 1.00 0.00 H new ATOM 0 HB2 SER A 14 5.124 6.970 -3.215 1.00 0.00 H new ATOM 0 HB3 SER A 14 4.557 8.052 -4.471 1.00 0.00 H new ATOM 0 HG SER A 14 5.829 8.645 -2.132 1.00 0.00 H new ATOM 175 N ARG A 15 1.890 7.495 -5.112 1.00 0.00 N ATOM 176 CA ARG A 15 0.899 7.944 -6.097 1.00 0.00 C ATOM 177 C ARG A 15 -0.496 8.062 -5.468 1.00 0.00 C ATOM 178 O ARG A 15 -1.226 9.007 -5.752 1.00 0.00 O ATOM 179 CB ARG A 15 0.772 7.009 -7.314 1.00 0.00 C ATOM 180 CG ARG A 15 1.878 7.085 -8.382 1.00 0.00 C ATOM 181 CD ARG A 15 3.081 6.211 -8.033 1.00 0.00 C ATOM 182 NE ARG A 15 3.724 5.633 -9.232 1.00 0.00 N ATOM 183 CZ ARG A 15 4.223 4.384 -9.290 1.00 0.00 C ATOM 184 NH1 ARG A 15 4.374 3.692 -8.163 1.00 0.00 N ATOM 185 NH2 ARG A 15 4.562 3.829 -10.456 1.00 0.00 N ATOM 0 H ARG A 15 2.406 6.655 -5.374 1.00 0.00 H new ATOM 0 HA ARG A 15 1.266 8.914 -6.434 1.00 0.00 H new ATOM 0 HB2 ARG A 15 0.727 5.983 -6.948 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -0.181 7.216 -7.800 1.00 0.00 H new ATOM 0 HG2 ARG A 15 1.473 6.774 -9.345 1.00 0.00 H new ATOM 0 HG3 ARG A 15 2.203 8.120 -8.492 1.00 0.00 H new ATOM 0 HD2 ARG A 15 3.811 6.805 -7.483 1.00 0.00 H new ATOM 0 HD3 ARG A 15 2.762 5.406 -7.371 1.00 0.00 H new ATOM 0 HE ARG A 15 3.794 6.216 -10.066 1.00 0.00 H new ATOM 0 HH11 ARG A 15 4.113 4.109 -7.270 1.00 0.00 H new ATOM 0 HH12 ARG A 15 4.751 2.745 -8.193 1.00 0.00 H new ATOM 0 HH21 ARG A 15 4.445 4.353 -11.323 1.00 0.00 H new ATOM 0 HH22 ARG A 15 4.939 2.881 -10.479 1.00 0.00 H new ATOM 196 N LYS A 16 -0.902 7.054 -4.692 1.00 0.00 N ATOM 197 CA LYS A 16 -2.281 6.914 -4.247 1.00 0.00 C ATOM 198 C LYS A 16 -2.551 7.771 -3.003 1.00 0.00 C ATOM 199 O LYS A 16 -3.660 8.268 -2.816 1.00 0.00 O ATOM 200 CB LYS A 16 -2.583 5.426 -3.983 1.00 0.00 C ATOM 201 CG LYS A 16 -3.991 4.991 -4.424 1.00 0.00 C ATOM 202 CD LYS A 16 -5.107 5.820 -3.774 1.00 0.00 C ATOM 203 CE LYS A 16 -6.496 5.257 -4.090 1.00 0.00 C ATOM 204 NZ LYS A 16 -7.564 6.081 -3.487 1.00 0.00 N ATOM 0 H LYS A 16 -0.282 6.316 -4.358 1.00 0.00 H new ATOM 0 HA LYS A 16 -2.948 7.274 -5.031 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -1.845 4.817 -4.504 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -2.468 5.225 -2.918 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -4.068 5.075 -5.508 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -4.135 3.940 -4.175 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -4.961 5.841 -2.694 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -5.045 6.850 -4.124 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -6.635 5.213 -5.170 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -6.569 4.235 -3.717 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -8.491 5.672 -3.720 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -7.445 6.102 -2.454 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -7.509 7.050 -3.862 1.00 0.00 H new ATOM 214 N CYS A 17 -1.561 7.882 -2.118 1.00 0.00 N ATOM 215 CA CYS A 17 -1.707 8.378 -0.760 1.00 0.00 C ATOM 216 C CYS A 17 -0.445 9.156 -0.379 1.00 0.00 C ATOM 217 O CYS A 17 0.639 8.571 -0.362 1.00 0.00 O ATOM 218 CB CYS A 17 -1.938 7.182 0.164 1.00 0.00 C ATOM 219 SG CYS A 17 -2.060 7.579 1.921 1.00 0.00 S ATOM 0 H CYS A 17 -0.601 7.618 -2.341 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.557 9.054 -0.671 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -2.855 6.678 -0.143 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -1.122 6.473 0.024 1.00 0.00 H new ATOM 223 N PRO A 18 -0.545 10.473 -0.128 1.00 0.00 N ATOM 224 CA PRO A 18 0.618 11.323 0.073 1.00 0.00 C ATOM 225 C PRO A 18 1.300 11.009 1.404 1.00 0.00 C ATOM 226 O PRO A 18 0.786 10.250 2.223 1.00 0.00 O ATOM 227 CB PRO A 18 0.088 12.759 0.013 1.00 0.00 C ATOM 228 CG PRO A 18 -1.346 12.616 0.517 1.00 0.00 C ATOM 229 CD PRO A 18 -1.768 11.256 -0.039 1.00 0.00 C ATOM 0 HA PRO A 18 1.383 11.162 -0.686 1.00 0.00 H new ATOM 0 HB2 PRO A 18 0.672 13.431 0.642 1.00 0.00 H new ATOM 0 HB3 PRO A 18 0.122 13.160 -1.000 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -1.396 12.641 1.606 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -1.985 13.419 0.150 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -2.495 10.774 0.614 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -2.238 11.361 -1.017 1.00 0.00 H new ATOM 234 N GLY A 19 2.490 11.579 1.609 1.00 0.00 N ATOM 235 CA GLY A 19 3.318 11.298 2.775 1.00 0.00 C ATOM 236 C GLY A 19 4.170 10.039 2.590 1.00 0.00 C ATOM 237 O GLY A 19 5.036 9.766 3.416 1.00 0.00 O ATOM 0 H GLY A 19 2.905 12.252 0.964 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.969 12.150 2.970 1.00 0.00 H new ATOM 0 HA3 GLY A 19 2.680 11.178 3.651 1.00 0.00 H new ATOM 241 N ASN A 20 3.947 9.285 1.507 1.00 0.00 N ATOM 242 CA ASN A 20 4.691 8.079 1.168 1.00 0.00 C ATOM 243 C ASN A 20 4.711 7.071 2.329 1.00 0.00 C ATOM 244 O ASN A 20 5.780 6.725 2.836 1.00 0.00 O ATOM 245 CB ASN A 20 6.098 8.453 0.676 1.00 0.00 C ATOM 246 CG ASN A 20 6.756 7.319 -0.111 1.00 0.00 C ATOM 247 OD1 ASN A 20 6.921 7.424 -1.322 1.00 0.00 O ATOM 248 ND2 ASN A 20 7.132 6.234 0.558 1.00 0.00 N ATOM 0 H ASN A 20 3.221 9.509 0.826 1.00 0.00 H new ATOM 0 HA ASN A 20 4.179 7.570 0.351 1.00 0.00 H new ATOM 0 HB2 ASN A 20 6.037 9.341 0.047 1.00 0.00 H new ATOM 0 HB3 ASN A 20 6.723 8.710 1.531 1.00 0.00 H new ATOM 0 HD21 ASN A 20 7.572 5.457 0.064 1.00 0.00 H new ATOM 0 HD22 ASN A 20 6.981 6.178 1.565 1.00 0.00 H new ATOM 254 N PRO A 21 3.545 6.561 2.755 1.00 0.00 N ATOM 255 CA PRO A 21 3.502 5.426 3.662 1.00 0.00 C ATOM 256 C PRO A 21 4.146 4.198 2.997 1.00 0.00 C ATOM 257 O PRO A 21 4.321 4.176 1.779 1.00 0.00 O ATOM 258 CB PRO A 21 2.022 5.215 3.992 1.00 0.00 C ATOM 259 CG PRO A 21 1.268 5.887 2.843 1.00 0.00 C ATOM 260 CD PRO A 21 2.214 6.981 2.355 1.00 0.00 C ATOM 0 HA PRO A 21 4.067 5.595 4.579 1.00 0.00 H new ATOM 0 HB2 PRO A 21 1.778 4.155 4.059 1.00 0.00 H new ATOM 0 HB3 PRO A 21 1.762 5.663 4.951 1.00 0.00 H new ATOM 0 HG2 PRO A 21 1.039 5.176 2.049 1.00 0.00 H new ATOM 0 HG3 PRO A 21 0.319 6.304 3.181 1.00 0.00 H new ATOM 0 HD2 PRO A 21 2.150 7.099 1.273 1.00 0.00 H new ATOM 0 HD3 PRO A 21 1.959 7.944 2.797 1.00 0.00 H new ATOM 265 N PRO A 22 4.540 3.178 3.775 1.00 0.00 N ATOM 266 CA PRO A 22 5.196 1.991 3.249 1.00 0.00 C ATOM 267 C PRO A 22 4.176 0.953 2.765 1.00 0.00 C ATOM 268 O PRO A 22 3.004 0.981 3.144 1.00 0.00 O ATOM 269 CB PRO A 22 5.993 1.448 4.436 1.00 0.00 C ATOM 270 CG PRO A 22 5.102 1.802 5.630 1.00 0.00 C ATOM 271 CD PRO A 22 4.535 3.166 5.228 1.00 0.00 C ATOM 0 HA PRO A 22 5.821 2.218 2.385 1.00 0.00 H new ATOM 0 HB2 PRO A 22 6.156 0.373 4.357 1.00 0.00 H new ATOM 0 HB3 PRO A 22 6.975 1.914 4.511 1.00 0.00 H new ATOM 0 HG2 PRO A 22 4.314 1.064 5.781 1.00 0.00 H new ATOM 0 HG3 PRO A 22 5.670 1.857 6.558 1.00 0.00 H new ATOM 0 HD2 PRO A 22 3.526 3.301 5.618 1.00 0.00 H new ATOM 0 HD3 PRO A 22 5.143 3.977 5.629 1.00 0.00 H new ATOM 276 N CYS A 23 4.645 -0.021 1.978 1.00 0.00 N ATOM 277 CA CYS A 23 3.884 -1.235 1.712 1.00 0.00 C ATOM 278 C CYS A 23 4.055 -2.188 2.904 1.00 0.00 C ATOM 279 O CYS A 23 5.112 -2.200 3.545 1.00 0.00 O ATOM 280 CB CYS A 23 4.346 -1.935 0.427 1.00 0.00 C ATOM 281 SG CYS A 23 4.516 -0.968 -1.096 1.00 0.00 S ATOM 0 H CYS A 23 5.553 0.013 1.515 1.00 0.00 H new ATOM 0 HA CYS A 23 2.837 -0.962 1.576 1.00 0.00 H new ATOM 0 HB2 CYS A 23 5.313 -2.394 0.633 1.00 0.00 H new ATOM 0 HB3 CYS A 23 3.645 -2.745 0.225 1.00 0.00 H new ATOM 285 N ARG A 24 3.046 -3.005 3.215 1.00 0.00 N ATOM 286 CA ARG A 24 3.075 -4.024 4.259 1.00 0.00 C ATOM 287 C ARG A 24 2.251 -5.215 3.763 1.00 0.00 C ATOM 288 O ARG A 24 1.110 -5.023 3.353 1.00 0.00 O ATOM 289 CB ARG A 24 2.501 -3.440 5.563 1.00 0.00 C ATOM 290 CG ARG A 24 3.184 -4.022 6.809 1.00 0.00 C ATOM 291 CD ARG A 24 4.355 -3.158 7.307 1.00 0.00 C ATOM 292 NE ARG A 24 5.254 -2.746 6.215 1.00 0.00 N ATOM 293 CZ ARG A 24 6.537 -2.374 6.323 1.00 0.00 C ATOM 294 NH1 ARG A 24 7.141 -2.330 7.514 1.00 0.00 N ATOM 295 NH2 ARG A 24 7.195 -2.041 5.208 1.00 0.00 N ATOM 0 H ARG A 24 2.152 -2.971 2.725 1.00 0.00 H new ATOM 0 HA ARG A 24 4.093 -4.352 4.470 1.00 0.00 H new ATOM 0 HB2 ARG A 24 2.621 -2.357 5.558 1.00 0.00 H new ATOM 0 HB3 ARG A 24 1.431 -3.642 5.610 1.00 0.00 H new ATOM 0 HG2 ARG A 24 2.448 -4.123 7.607 1.00 0.00 H new ATOM 0 HG3 ARG A 24 3.549 -5.024 6.583 1.00 0.00 H new ATOM 0 HD2 ARG A 24 3.963 -2.271 7.805 1.00 0.00 H new ATOM 0 HD3 ARG A 24 4.924 -3.716 8.051 1.00 0.00 H new ATOM 0 HE ARG A 24 4.857 -2.744 5.275 1.00 0.00 H new ATOM 0 HH11 ARG A 24 6.625 -2.582 8.357 1.00 0.00 H new ATOM 0 HH12 ARG A 24 8.118 -2.045 7.580 1.00 0.00 H new ATOM 0 HH21 ARG A 24 6.720 -2.074 4.306 1.00 0.00 H new ATOM 0 HH22 ARG A 24 8.172 -1.754 5.259 1.00 0.00 H new ATOM 306 N ASN A 25 2.833 -6.422 3.702 1.00 0.00 N ATOM 307 CA ASN A 25 2.256 -7.560 2.973 1.00 0.00 C ATOM 308 C ASN A 25 1.861 -7.132 1.549 1.00 0.00 C ATOM 309 O ASN A 25 0.807 -7.478 1.006 1.00 0.00 O ATOM 310 CB ASN A 25 1.104 -8.188 3.773 1.00 0.00 C ATOM 311 CG ASN A 25 0.540 -9.451 3.121 1.00 0.00 C ATOM 312 OD1 ASN A 25 1.139 -10.029 2.220 1.00 0.00 O ATOM 313 ND2 ASN A 25 -0.623 -9.903 3.579 1.00 0.00 N ATOM 0 H ASN A 25 3.720 -6.636 4.158 1.00 0.00 H new ATOM 0 HA ASN A 25 3.004 -8.345 2.862 1.00 0.00 H new ATOM 0 HB2 ASN A 25 1.456 -8.430 4.776 1.00 0.00 H new ATOM 0 HB3 ASN A 25 0.305 -7.455 3.884 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -1.035 -10.747 3.180 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -1.104 -9.406 4.329 1.00 0.00 H new ATOM 319 N GLY A 26 2.728 -6.311 0.953 1.00 0.00 N ATOM 320 CA GLY A 26 2.515 -5.686 -0.336 1.00 0.00 C ATOM 321 C GLY A 26 1.194 -4.916 -0.435 1.00 0.00 C ATOM 322 O GLY A 26 0.669 -4.787 -1.533 1.00 0.00 O ATOM 0 H GLY A 26 3.623 -6.061 1.374 1.00 0.00 H new ATOM 0 HA2 GLY A 26 3.340 -5.003 -0.540 1.00 0.00 H new ATOM 0 HA3 GLY A 26 2.537 -6.453 -1.110 1.00 0.00 H new ATOM 326 N PHE A 27 0.634 -4.424 0.676 1.00 0.00 N ATOM 327 CA PHE A 27 -0.541 -3.559 0.708 1.00 0.00 C ATOM 328 C PHE A 27 -0.112 -2.174 1.182 1.00 0.00 C ATOM 329 O PHE A 27 0.698 -2.084 2.100 1.00 0.00 O ATOM 330 CB PHE A 27 -1.595 -4.101 1.680 1.00 0.00 C ATOM 331 CG PHE A 27 -2.234 -5.426 1.308 1.00 0.00 C ATOM 332 CD1 PHE A 27 -3.131 -5.476 0.226 1.00 0.00 C ATOM 333 CD2 PHE A 27 -2.166 -6.513 2.200 1.00 0.00 C ATOM 334 CE1 PHE A 27 -3.983 -6.581 0.059 1.00 0.00 C ATOM 335 CE2 PHE A 27 -3.005 -7.626 2.026 1.00 0.00 C ATOM 336 CZ PHE A 27 -3.929 -7.654 0.965 1.00 0.00 C ATOM 0 H PHE A 27 1.002 -4.626 1.606 1.00 0.00 H new ATOM 0 HA PHE A 27 -0.973 -3.517 -0.292 1.00 0.00 H new ATOM 0 HB2 PHE A 27 -1.133 -4.208 2.661 1.00 0.00 H new ATOM 0 HB3 PHE A 27 -2.385 -3.356 1.779 1.00 0.00 H new ATOM 0 HD1 PHE A 27 -3.165 -4.660 -0.481 1.00 0.00 H new ATOM 0 HD2 PHE A 27 -1.466 -6.491 3.022 1.00 0.00 H new ATOM 0 HE1 PHE A 27 -4.680 -6.606 -0.766 1.00 0.00 H new ATOM 0 HE2 PHE A 27 -2.941 -8.461 2.707 1.00 0.00 H new ATOM 0 HZ PHE A 27 -4.594 -8.497 0.847 1.00 0.00 H new ATOM 345 N CYS A 28 -0.629 -1.101 0.584 1.00 0.00 N ATOM 346 CA CYS A 28 -0.224 0.241 0.975 1.00 0.00 C ATOM 347 C CYS A 28 -0.737 0.577 2.376 1.00 0.00 C ATOM 348 O CYS A 28 -1.951 0.627 2.583 1.00 0.00 O ATOM 349 CB CYS A 28 -0.726 1.305 -0.008 1.00 0.00 C ATOM 350 SG CYS A 28 -0.254 2.943 0.577 1.00 0.00 S ATOM 0 H CYS A 28 -1.321 -1.137 -0.164 1.00 0.00 H new ATOM 0 HA CYS A 28 0.866 0.251 0.968 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -0.306 1.127 -0.998 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -1.810 1.241 -0.106 1.00 0.00 H new ATOM 354 N ALA A 29 0.155 0.852 3.333 1.00 0.00 N ATOM 355 CA ALA A 29 -0.236 1.199 4.695 1.00 0.00 C ATOM 356 C ALA A 29 -0.698 2.660 4.790 1.00 0.00 C ATOM 357 O ALA A 29 -0.215 3.416 5.634 1.00 0.00 O ATOM 358 CB ALA A 29 0.929 0.901 5.646 1.00 0.00 C ATOM 0 H ALA A 29 1.164 0.839 3.182 1.00 0.00 H new ATOM 0 HA ALA A 29 -1.090 0.589 4.990 1.00 0.00 H new ATOM 0 HB1 ALA A 29 0.642 1.159 6.665 1.00 0.00 H new ATOM 0 HB2 ALA A 29 1.177 -0.159 5.596 1.00 0.00 H new ATOM 0 HB3 ALA A 29 1.797 1.491 5.354 1.00 0.00 H new ATOM 364 N CYS A 30 -1.656 3.063 3.949 1.00 0.00 N ATOM 365 CA CYS A 30 -2.227 4.407 3.964 1.00 0.00 C ATOM 366 C CYS A 30 -3.173 4.556 5.159 1.00 0.00 C ATOM 367 O CYS A 30 -4.391 4.614 5.010 1.00 0.00 O ATOM 368 CB CYS A 30 -2.952 4.694 2.647 1.00 0.00 C ATOM 369 SG CYS A 30 -3.644 6.363 2.526 1.00 0.00 S ATOM 0 H CYS A 30 -2.058 2.457 3.234 1.00 0.00 H new ATOM 0 HA CYS A 30 -1.423 5.136 4.068 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -2.256 4.541 1.822 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -3.757 3.970 2.524 1.00 0.00 H new