USER MOD reduce.3.24.130724 H: found=0, std=0, add=242, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 243 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 TYR OH : rot 30:sc= -0.42 USER MOD Single : A 7 THR OG1 : rot 180:sc= -0.891 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 180:sc= -0.183 USER MOD Single : A 21 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0233) USER MOD Single : A 24 ASN : amide:sc= 0 K(o=0,f=-1.7) USER MOD Single : A 25 ASN : amide:sc= -0.128 X(o=-0.13,f=-0.55) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 13 N VAL A 2 -10.640 3.975 7.287 1.00 0.00 N ATOM 14 CA VAL A 2 -10.277 2.580 7.515 1.00 0.00 C ATOM 15 C VAL A 2 -9.206 2.126 6.534 1.00 0.00 C ATOM 16 O VAL A 2 -8.887 2.827 5.573 1.00 0.00 O ATOM 17 CB VAL A 2 -11.493 1.636 7.395 1.00 0.00 C ATOM 18 CG1 VAL A 2 -11.363 0.472 8.367 1.00 0.00 C ATOM 19 CG2 VAL A 2 -12.797 2.389 7.627 1.00 0.00 C ATOM 0 HA VAL A 2 -9.892 2.526 8.533 1.00 0.00 H new ATOM 0 HB VAL A 2 -11.513 1.238 6.380 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -12.229 -0.183 8.268 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -10.456 -0.090 8.143 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -11.311 0.854 9.387 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -13.636 1.700 7.536 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -12.792 2.826 8.626 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -12.897 3.181 6.885 1.00 0.00 H new ATOM 29 N CYS A 3 -8.656 0.947 6.786 1.00 0.00 N ATOM 30 CA CYS A 3 -7.617 0.386 5.930 1.00 0.00 C ATOM 31 C CYS A 3 -8.217 -0.184 4.649 1.00 0.00 C ATOM 32 O CYS A 3 -9.024 -1.112 4.688 1.00 0.00 O ATOM 33 CB CYS A 3 -6.847 -0.706 6.675 1.00 0.00 C ATOM 34 SG CYS A 3 -5.336 -1.263 5.824 1.00 0.00 S ATOM 0 H CYS A 3 -8.912 0.358 7.578 1.00 0.00 H new ATOM 0 HA CYS A 3 -6.929 1.188 5.663 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -6.578 -0.336 7.664 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -7.505 -1.563 6.823 1.00 0.00 H new ATOM 39 N VAL A 4 -7.817 0.380 3.514 1.00 0.00 N ATOM 40 CA VAL A 4 -8.316 -0.069 2.220 1.00 0.00 C ATOM 41 C VAL A 4 -7.174 -0.533 1.321 1.00 0.00 C ATOM 42 O VAL A 4 -6.036 -0.086 1.465 1.00 0.00 O ATOM 43 CB VAL A 4 -9.097 1.049 1.505 1.00 0.00 C ATOM 44 CG1 VAL A 4 -9.736 0.526 0.228 1.00 0.00 C ATOM 45 CG2 VAL A 4 -10.148 1.641 2.432 1.00 0.00 C ATOM 0 H VAL A 4 -7.149 1.149 3.464 1.00 0.00 H new ATOM 0 HA VAL A 4 -8.986 -0.907 2.411 1.00 0.00 H new ATOM 0 HB VAL A 4 -8.397 1.839 1.234 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -10.283 1.332 -0.262 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -8.960 0.155 -0.442 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -10.424 -0.284 0.471 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -10.690 2.430 1.910 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -10.846 0.861 2.736 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -9.662 2.057 3.314 1.00 0.00 H new ATOM 55 N TYR A 5 -7.488 -1.431 0.394 1.00 0.00 N ATOM 56 CA TYR A 5 -6.492 -1.956 -0.532 1.00 0.00 C ATOM 57 C TYR A 5 -6.059 -0.890 -1.532 1.00 0.00 C ATOM 58 O TYR A 5 -4.867 -0.683 -1.759 1.00 0.00 O ATOM 59 CB TYR A 5 -7.047 -3.169 -1.274 1.00 0.00 C ATOM 60 CG TYR A 5 -5.999 -4.203 -1.620 1.00 0.00 C ATOM 61 CD1 TYR A 5 -4.902 -3.871 -2.405 1.00 0.00 C ATOM 62 CD2 TYR A 5 -6.108 -5.510 -1.163 1.00 0.00 C ATOM 63 CE1 TYR A 5 -3.943 -4.813 -2.724 1.00 0.00 C ATOM 64 CE2 TYR A 5 -5.153 -6.458 -1.478 1.00 0.00 C ATOM 65 CZ TYR A 5 -4.073 -6.104 -2.259 1.00 0.00 C ATOM 66 OH TYR A 5 -3.120 -7.045 -2.575 1.00 0.00 O ATOM 0 H TYR A 5 -8.426 -1.811 0.264 1.00 0.00 H new ATOM 0 HA TYR A 5 -5.620 -2.259 0.048 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -7.818 -3.637 -0.662 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -7.530 -2.833 -2.192 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -4.797 -2.861 -2.772 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -6.953 -5.790 -0.551 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -3.095 -4.539 -3.335 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -5.252 -7.470 -1.115 1.00 0.00 H new ATOM 0 HH TYR A 5 -2.251 -6.606 -2.688 1.00 0.00 H new ATOM 76 N ARG A 6 -7.037 -0.218 -2.131 1.00 0.00 N ATOM 77 CA ARG A 6 -6.761 0.824 -3.109 1.00 0.00 C ATOM 78 C ARG A 6 -6.077 2.023 -2.459 1.00 0.00 C ATOM 79 O ARG A 6 -5.187 2.636 -3.049 1.00 0.00 O ATOM 80 CB ARG A 6 -8.055 1.267 -3.786 1.00 0.00 C ATOM 81 CG ARG A 6 -7.874 1.673 -5.240 1.00 0.00 C ATOM 82 CD ARG A 6 -8.125 0.506 -6.181 1.00 0.00 C ATOM 83 NE ARG A 6 -6.881 -0.051 -6.707 1.00 0.00 N ATOM 84 CZ ARG A 6 -6.828 -0.976 -7.662 1.00 0.00 C ATOM 85 NH1 ARG A 6 -7.946 -1.450 -8.198 1.00 0.00 N ATOM 86 NH2 ARG A 6 -5.655 -1.429 -8.082 1.00 0.00 N ATOM 0 H ARG A 6 -8.029 -0.378 -1.955 1.00 0.00 H new ATOM 0 HA ARG A 6 -6.086 0.411 -3.859 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -8.780 0.455 -3.732 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -8.475 2.107 -3.233 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -8.558 2.488 -5.479 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -6.863 2.051 -5.390 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -8.676 -0.273 -5.654 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -8.753 0.836 -7.009 1.00 0.00 H new ATOM 0 HE ARG A 6 -6.001 0.289 -6.319 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -8.851 -1.105 -7.878 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -7.900 -2.159 -8.930 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -4.793 -1.068 -7.673 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -5.615 -2.138 -8.814 1.00 0.00 H new ATOM 100 N THR A 7 -6.491 2.346 -1.238 1.00 0.00 N ATOM 101 CA THR A 7 -5.912 3.467 -0.511 1.00 0.00 C ATOM 102 C THR A 7 -4.509 3.115 -0.046 1.00 0.00 C ATOM 103 O THR A 7 -3.600 3.944 -0.084 1.00 0.00 O ATOM 104 CB THR A 7 -6.786 3.836 0.688 1.00 0.00 C ATOM 105 OG1 THR A 7 -8.154 3.864 0.321 1.00 0.00 O ATOM 106 CG2 THR A 7 -6.442 5.182 1.287 1.00 0.00 C ATOM 0 H THR A 7 -7.224 1.848 -0.733 1.00 0.00 H new ATOM 0 HA THR A 7 -5.860 4.327 -1.179 1.00 0.00 H new ATOM 0 HB THR A 7 -6.594 3.065 1.435 1.00 0.00 H new ATOM 0 HG1 THR A 7 -8.697 4.100 1.102 1.00 0.00 H new ATOM 0 HG21 THR A 7 -7.099 5.382 2.133 1.00 0.00 H new ATOM 0 HG22 THR A 7 -5.406 5.175 1.626 1.00 0.00 H new ATOM 0 HG23 THR A 7 -6.573 5.959 0.534 1.00 0.00 H new ATOM 114 N CYS A 8 -4.343 1.870 0.380 1.00 0.00 N ATOM 115 CA CYS A 8 -3.048 1.388 0.842 1.00 0.00 C ATOM 116 C CYS A 8 -2.078 1.286 -0.329 1.00 0.00 C ATOM 117 O CYS A 8 -0.918 1.690 -0.230 1.00 0.00 O ATOM 118 CB CYS A 8 -3.201 0.024 1.522 1.00 0.00 C ATOM 119 SG CYS A 8 -1.629 -0.733 2.050 1.00 0.00 S ATOM 0 H CYS A 8 -5.089 1.175 0.415 1.00 0.00 H new ATOM 0 HA CYS A 8 -2.650 2.097 1.568 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.847 0.136 2.393 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.706 -0.656 0.836 1.00 0.00 H new ATOM 124 N ASP A 9 -2.569 0.750 -1.441 1.00 0.00 N ATOM 125 CA ASP A 9 -1.758 0.598 -2.640 1.00 0.00 C ATOM 126 C ASP A 9 -1.312 1.957 -3.164 1.00 0.00 C ATOM 127 O ASP A 9 -0.145 2.148 -3.504 1.00 0.00 O ATOM 128 CB ASP A 9 -2.543 -0.148 -3.720 1.00 0.00 C ATOM 129 CG ASP A 9 -1.674 -0.544 -4.897 1.00 0.00 C ATOM 130 OD1 ASP A 9 -1.376 0.331 -5.737 1.00 0.00 O ATOM 131 OD2 ASP A 9 -1.291 -1.730 -4.979 1.00 0.00 O ATOM 0 H ASP A 9 -3.527 0.413 -1.535 1.00 0.00 H new ATOM 0 HA ASP A 9 -0.872 0.018 -2.382 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -2.992 -1.042 -3.287 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -3.361 0.482 -4.071 1.00 0.00 H new ATOM 136 N LYS A 10 -2.249 2.900 -3.228 1.00 0.00 N ATOM 137 CA LYS A 10 -1.948 4.241 -3.714 1.00 0.00 C ATOM 138 C LYS A 10 -0.956 4.946 -2.796 1.00 0.00 C ATOM 139 O LYS A 10 0.004 5.560 -3.261 1.00 0.00 O ATOM 140 CB LYS A 10 -3.227 5.064 -3.839 1.00 0.00 C ATOM 141 CG LYS A 10 -3.538 5.493 -5.263 1.00 0.00 C ATOM 142 CD LYS A 10 -5.006 5.851 -5.429 1.00 0.00 C ATOM 143 CE LYS A 10 -5.229 6.737 -6.644 1.00 0.00 C ATOM 144 NZ LYS A 10 -5.193 5.959 -7.913 1.00 0.00 N ATOM 0 H LYS A 10 -3.220 2.759 -2.950 1.00 0.00 H new ATOM 0 HA LYS A 10 -1.493 4.146 -4.700 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -4.063 4.481 -3.453 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -3.141 5.951 -3.212 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -2.921 6.351 -5.529 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -3.278 4.689 -5.951 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -5.595 4.939 -5.529 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -5.360 6.363 -4.534 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -6.191 7.241 -6.554 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -4.464 7.513 -6.672 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -5.349 6.599 -8.717 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -4.266 5.499 -8.012 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -5.939 5.235 -7.897 1.00 0.00 H new ATOM 158 N ASP A 11 -1.186 4.852 -1.491 1.00 0.00 N ATOM 159 CA ASP A 11 -0.303 5.476 -0.518 1.00 0.00 C ATOM 160 C ASP A 11 1.113 4.943 -0.676 1.00 0.00 C ATOM 161 O ASP A 11 2.086 5.696 -0.635 1.00 0.00 O ATOM 162 CB ASP A 11 -0.808 5.200 0.894 1.00 0.00 C ATOM 163 CG ASP A 11 -0.715 6.417 1.793 1.00 0.00 C ATOM 164 OD1 ASP A 11 -1.609 7.285 1.712 1.00 0.00 O ATOM 165 OD2 ASP A 11 0.253 6.503 2.578 1.00 0.00 O ATOM 0 H ASP A 11 -1.976 4.350 -1.085 1.00 0.00 H new ATOM 0 HA ASP A 11 -0.295 6.552 -0.690 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -1.844 4.866 0.847 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -0.230 4.385 1.330 1.00 0.00 H new ATOM 170 N CYS A 12 1.212 3.632 -0.857 1.00 0.00 N ATOM 171 CA CYS A 12 2.501 2.975 -1.025 1.00 0.00 C ATOM 172 C CYS A 12 3.188 3.417 -2.316 1.00 0.00 C ATOM 173 O CYS A 12 4.336 3.863 -2.294 1.00 0.00 O ATOM 174 CB CYS A 12 2.319 1.455 -1.023 1.00 0.00 C ATOM 175 SG CYS A 12 3.839 0.515 -1.385 1.00 0.00 S ATOM 0 H CYS A 12 0.411 3.001 -0.891 1.00 0.00 H new ATOM 0 HA CYS A 12 3.137 3.265 -0.189 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.940 1.148 -0.048 1.00 0.00 H new ATOM 0 HB3 CYS A 12 1.559 1.191 -1.759 1.00 0.00 H new ATOM 180 N LYS A 13 2.488 3.286 -3.441 1.00 0.00 N ATOM 181 CA LYS A 13 3.054 3.667 -4.732 1.00 0.00 C ATOM 182 C LYS A 13 3.387 5.154 -4.768 1.00 0.00 C ATOM 183 O LYS A 13 4.356 5.566 -5.405 1.00 0.00 O ATOM 184 CB LYS A 13 2.092 3.315 -5.868 1.00 0.00 C ATOM 185 CG LYS A 13 0.713 3.931 -5.712 1.00 0.00 C ATOM 186 CD LYS A 13 0.675 5.359 -6.234 1.00 0.00 C ATOM 187 CE LYS A 13 -0.211 5.482 -7.463 1.00 0.00 C ATOM 188 NZ LYS A 13 -0.470 6.904 -7.822 1.00 0.00 N ATOM 0 H LYS A 13 1.536 2.922 -3.485 1.00 0.00 H new ATOM 0 HA LYS A 13 3.978 3.106 -4.869 1.00 0.00 H new ATOM 0 HB2 LYS A 13 2.523 3.645 -6.813 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.992 2.231 -5.925 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -0.019 3.327 -6.249 1.00 0.00 H new ATOM 0 HG3 LYS A 13 0.426 3.920 -4.661 1.00 0.00 H new ATOM 0 HD2 LYS A 13 0.307 6.023 -5.452 1.00 0.00 H new ATOM 0 HD3 LYS A 13 1.686 5.684 -6.479 1.00 0.00 H new ATOM 0 HE2 LYS A 13 0.263 4.976 -8.304 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -1.159 4.976 -7.279 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -1.078 6.944 -8.665 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -0.945 7.381 -7.030 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 0.432 7.381 -8.023 1.00 0.00 H new ATOM 202 N ARG A 14 2.581 5.956 -4.080 1.00 0.00 N ATOM 203 CA ARG A 14 2.799 7.396 -4.037 1.00 0.00 C ATOM 204 C ARG A 14 3.824 7.773 -2.968 1.00 0.00 C ATOM 205 O ARG A 14 4.119 8.951 -2.771 1.00 0.00 O ATOM 206 CB ARG A 14 1.479 8.124 -3.774 1.00 0.00 C ATOM 207 CG ARG A 14 1.376 9.466 -4.478 1.00 0.00 C ATOM 208 CD ARG A 14 -0.070 9.918 -4.614 1.00 0.00 C ATOM 209 NE ARG A 14 -0.332 11.145 -3.866 1.00 0.00 N ATOM 210 CZ ARG A 14 -1.380 11.937 -4.085 1.00 0.00 C ATOM 211 NH1 ARG A 14 -2.264 11.635 -5.028 1.00 0.00 N ATOM 212 NH2 ARG A 14 -1.543 13.035 -3.360 1.00 0.00 N ATOM 0 H ARG A 14 1.774 5.634 -3.546 1.00 0.00 H new ATOM 0 HA ARG A 14 3.192 7.702 -5.006 1.00 0.00 H new ATOM 0 HB2 ARG A 14 0.653 7.490 -4.096 1.00 0.00 H new ATOM 0 HB3 ARG A 14 1.365 8.276 -2.701 1.00 0.00 H new ATOM 0 HG2 ARG A 14 1.941 10.214 -3.921 1.00 0.00 H new ATOM 0 HG3 ARG A 14 1.830 9.395 -5.466 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -0.302 10.079 -5.667 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -0.732 9.128 -4.258 1.00 0.00 H new ATOM 0 HE ARG A 14 0.326 11.411 -3.133 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -2.143 10.792 -5.590 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -3.065 12.246 -5.191 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -0.866 13.273 -2.635 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -2.345 13.642 -3.527 1.00 0.00 H new ATOM 226 N ARG A 15 4.368 6.770 -2.282 1.00 0.00 N ATOM 227 CA ARG A 15 5.359 7.007 -1.243 1.00 0.00 C ATOM 228 C ARG A 15 6.741 6.551 -1.701 1.00 0.00 C ATOM 229 O ARG A 15 7.567 6.130 -0.891 1.00 0.00 O ATOM 230 CB ARG A 15 4.966 6.278 0.044 1.00 0.00 C ATOM 231 CG ARG A 15 4.134 7.126 0.992 1.00 0.00 C ATOM 232 CD ARG A 15 4.957 8.250 1.601 1.00 0.00 C ATOM 233 NE ARG A 15 4.468 8.631 2.924 1.00 0.00 N ATOM 234 CZ ARG A 15 3.331 9.291 3.133 1.00 0.00 C ATOM 235 NH1 ARG A 15 2.563 9.644 2.109 1.00 0.00 N ATOM 236 NH2 ARG A 15 2.961 9.599 4.368 1.00 0.00 N ATOM 0 H ARG A 15 4.137 5.787 -2.429 1.00 0.00 H new ATOM 0 HA ARG A 15 5.395 8.078 -1.045 1.00 0.00 H new ATOM 0 HB2 ARG A 15 4.406 5.379 -0.214 1.00 0.00 H new ATOM 0 HB3 ARG A 15 5.870 5.953 0.559 1.00 0.00 H new ATOM 0 HG2 ARG A 15 3.283 7.546 0.455 1.00 0.00 H new ATOM 0 HG3 ARG A 15 3.731 6.497 1.786 1.00 0.00 H new ATOM 0 HD2 ARG A 15 5.999 7.937 1.676 1.00 0.00 H new ATOM 0 HD3 ARG A 15 4.931 9.117 0.941 1.00 0.00 H new ATOM 0 HE ARG A 15 5.031 8.376 3.735 1.00 0.00 H new ATOM 0 HH11 ARG A 15 2.843 9.410 1.157 1.00 0.00 H new ATOM 0 HH12 ARG A 15 1.693 10.150 2.275 1.00 0.00 H new ATOM 0 HH21 ARG A 15 3.547 9.330 5.158 1.00 0.00 H new ATOM 0 HH22 ARG A 15 2.090 10.105 4.528 1.00 0.00 H new ATOM 250 N GLY A 16 6.983 6.638 -3.005 1.00 0.00 N ATOM 251 CA GLY A 16 8.263 6.231 -3.551 1.00 0.00 C ATOM 252 C GLY A 16 8.544 4.759 -3.329 1.00 0.00 C ATOM 253 O GLY A 16 9.672 4.375 -3.016 1.00 0.00 O ATOM 0 H GLY A 16 6.314 6.984 -3.693 1.00 0.00 H new ATOM 0 HA2 GLY A 16 8.284 6.445 -4.620 1.00 0.00 H new ATOM 0 HA3 GLY A 16 9.055 6.823 -3.092 1.00 0.00 H new ATOM 257 N TYR A 17 7.516 3.931 -3.489 1.00 0.00 N ATOM 258 CA TYR A 17 7.657 2.492 -3.302 1.00 0.00 C ATOM 259 C TYR A 17 7.074 1.727 -4.486 1.00 0.00 C ATOM 260 O TYR A 17 6.674 2.324 -5.486 1.00 0.00 O ATOM 261 CB TYR A 17 6.975 2.060 -2.003 1.00 0.00 C ATOM 262 CG TYR A 17 7.577 2.692 -0.768 1.00 0.00 C ATOM 263 CD1 TYR A 17 8.907 2.474 -0.433 1.00 0.00 C ATOM 264 CD2 TYR A 17 6.816 3.506 0.062 1.00 0.00 C ATOM 265 CE1 TYR A 17 9.463 3.049 0.694 1.00 0.00 C ATOM 266 CE2 TYR A 17 7.365 4.085 1.191 1.00 0.00 C ATOM 267 CZ TYR A 17 8.688 3.853 1.502 1.00 0.00 C ATOM 268 OH TYR A 17 9.238 4.428 2.625 1.00 0.00 O ATOM 0 H TYR A 17 6.577 4.232 -3.748 1.00 0.00 H new ATOM 0 HA TYR A 17 8.720 2.259 -3.239 1.00 0.00 H new ATOM 0 HB2 TYR A 17 5.917 2.317 -2.054 1.00 0.00 H new ATOM 0 HB3 TYR A 17 7.036 0.975 -1.913 1.00 0.00 H new ATOM 0 HD1 TYR A 17 9.517 1.845 -1.064 1.00 0.00 H new ATOM 0 HD2 TYR A 17 5.779 3.689 -0.179 1.00 0.00 H new ATOM 0 HE1 TYR A 17 10.499 2.869 0.940 1.00 0.00 H new ATOM 0 HE2 TYR A 17 6.761 4.716 1.826 1.00 0.00 H new ATOM 0 HH TYR A 17 8.559 4.965 3.083 1.00 0.00 H new ATOM 278 N ARG A 18 7.035 0.402 -4.372 1.00 0.00 N ATOM 279 CA ARG A 18 6.508 -0.442 -5.439 1.00 0.00 C ATOM 280 C ARG A 18 5.030 -0.749 -5.227 1.00 0.00 C ATOM 281 O ARG A 18 4.183 -0.346 -6.024 1.00 0.00 O ATOM 282 CB ARG A 18 7.302 -1.746 -5.523 1.00 0.00 C ATOM 283 CG ARG A 18 6.862 -2.655 -6.660 1.00 0.00 C ATOM 284 CD ARG A 18 7.870 -3.765 -6.913 1.00 0.00 C ATOM 285 NE ARG A 18 7.250 -5.087 -6.869 1.00 0.00 N ATOM 286 CZ ARG A 18 7.797 -6.181 -7.394 1.00 0.00 C ATOM 287 NH1 ARG A 18 8.975 -6.117 -8.003 1.00 0.00 N ATOM 288 NH2 ARG A 18 7.165 -7.344 -7.309 1.00 0.00 N ATOM 0 H ARG A 18 7.362 -0.109 -3.552 1.00 0.00 H new ATOM 0 HA ARG A 18 6.610 0.105 -6.376 1.00 0.00 H new ATOM 0 HB2 ARG A 18 8.359 -1.511 -5.646 1.00 0.00 H new ATOM 0 HB3 ARG A 18 7.202 -2.284 -4.580 1.00 0.00 H new ATOM 0 HG2 ARG A 18 5.892 -3.091 -6.423 1.00 0.00 H new ATOM 0 HG3 ARG A 18 6.733 -2.066 -7.568 1.00 0.00 H new ATOM 0 HD2 ARG A 18 8.337 -3.616 -7.886 1.00 0.00 H new ATOM 0 HD3 ARG A 18 8.663 -3.711 -6.167 1.00 0.00 H new ATOM 0 HE ARG A 18 6.344 -5.177 -6.409 1.00 0.00 H new ATOM 0 HH11 ARG A 18 9.466 -5.226 -8.071 1.00 0.00 H new ATOM 0 HH12 ARG A 18 9.389 -6.959 -8.403 1.00 0.00 H new ATOM 0 HH21 ARG A 18 6.260 -7.400 -6.841 1.00 0.00 H new ATOM 0 HH22 ARG A 18 7.584 -8.183 -7.711 1.00 0.00 H new ATOM 302 N SER A 19 4.725 -1.471 -4.153 1.00 0.00 N ATOM 303 CA SER A 19 3.344 -1.834 -3.849 1.00 0.00 C ATOM 304 C SER A 19 3.218 -2.383 -2.432 1.00 0.00 C ATOM 305 O SER A 19 4.205 -2.801 -1.827 1.00 0.00 O ATOM 306 CB SER A 19 2.835 -2.869 -4.855 1.00 0.00 C ATOM 307 OG SER A 19 3.872 -3.752 -5.246 1.00 0.00 O ATOM 0 H SER A 19 5.411 -1.815 -3.481 1.00 0.00 H new ATOM 0 HA SER A 19 2.736 -0.932 -3.922 1.00 0.00 H new ATOM 0 HB2 SER A 19 2.016 -3.437 -4.414 1.00 0.00 H new ATOM 0 HB3 SER A 19 2.435 -2.362 -5.733 1.00 0.00 H new ATOM 0 HG SER A 19 3.521 -4.405 -5.887 1.00 0.00 H new ATOM 313 N GLY A 20 1.996 -2.375 -1.907 1.00 0.00 N ATOM 314 CA GLY A 20 1.764 -2.870 -0.563 1.00 0.00 C ATOM 315 C GLY A 20 0.481 -3.667 -0.444 1.00 0.00 C ATOM 316 O GLY A 20 -0.048 -4.161 -1.439 1.00 0.00 O ATOM 0 H GLY A 20 1.164 -2.035 -2.388 1.00 0.00 H new ATOM 0 HA2 GLY A 20 2.604 -3.495 -0.261 1.00 0.00 H new ATOM 0 HA3 GLY A 20 1.729 -2.028 0.128 1.00 0.00 H new ATOM 320 N LYS A 21 -0.018 -3.791 0.782 1.00 0.00 N ATOM 321 CA LYS A 21 -1.248 -4.532 1.038 1.00 0.00 C ATOM 322 C LYS A 21 -1.642 -4.438 2.509 1.00 0.00 C ATOM 323 O LYS A 21 -0.785 -4.454 3.393 1.00 0.00 O ATOM 324 CB LYS A 21 -1.079 -5.999 0.637 1.00 0.00 C ATOM 325 CG LYS A 21 -2.394 -6.714 0.374 1.00 0.00 C ATOM 326 CD LYS A 21 -2.909 -7.412 1.622 1.00 0.00 C ATOM 327 CE LYS A 21 -4.418 -7.281 1.754 1.00 0.00 C ATOM 328 NZ LYS A 21 -5.124 -8.519 1.324 1.00 0.00 N ATOM 0 H LYS A 21 0.411 -3.387 1.615 1.00 0.00 H new ATOM 0 HA LYS A 21 -2.042 -4.088 0.437 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -0.460 -6.053 -0.259 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -0.542 -6.523 1.427 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -3.136 -5.996 0.025 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -2.259 -7.445 -0.423 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -2.636 -8.467 1.588 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -2.428 -6.986 2.503 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -4.674 -7.059 2.790 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -4.763 -6.439 1.153 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -6.151 -8.359 1.349 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -4.835 -8.765 0.356 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -4.879 -9.299 1.967 1.00 0.00 H new ATOM 342 N CYS A 22 -2.942 -4.338 2.764 1.00 0.00 N ATOM 343 CA CYS A 22 -3.448 -4.241 4.129 1.00 0.00 C ATOM 344 C CYS A 22 -3.370 -5.590 4.836 1.00 0.00 C ATOM 345 O CYS A 22 -4.346 -6.339 4.876 1.00 0.00 O ATOM 346 CB CYS A 22 -4.893 -3.738 4.126 1.00 0.00 C ATOM 347 SG CYS A 22 -5.526 -3.283 5.773 1.00 0.00 S ATOM 0 H CYS A 22 -3.664 -4.322 2.044 1.00 0.00 H new ATOM 0 HA CYS A 22 -2.824 -3.530 4.670 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -4.963 -2.871 3.469 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -5.535 -4.511 3.703 1.00 0.00 H new ATOM 352 N ILE A 23 -2.201 -5.894 5.390 1.00 0.00 N ATOM 353 CA ILE A 23 -1.994 -7.153 6.092 1.00 0.00 C ATOM 354 C ILE A 23 -2.076 -6.966 7.604 1.00 0.00 C ATOM 355 O ILE A 23 -1.511 -6.021 8.154 1.00 0.00 O ATOM 356 CB ILE A 23 -0.630 -7.776 5.731 1.00 0.00 C ATOM 357 CG1 ILE A 23 -0.511 -9.180 6.328 1.00 0.00 C ATOM 358 CG2 ILE A 23 0.509 -6.890 6.213 1.00 0.00 C ATOM 359 CD1 ILE A 23 -0.896 -10.281 5.363 1.00 0.00 C ATOM 0 H ILE A 23 -1.383 -5.285 5.366 1.00 0.00 H new ATOM 0 HA ILE A 23 -2.790 -7.827 5.774 1.00 0.00 H new ATOM 0 HB ILE A 23 -0.563 -7.855 4.646 1.00 0.00 H new ATOM 0 HG12 ILE A 23 0.515 -9.340 6.659 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -1.145 -9.245 7.213 1.00 0.00 H new ATOM 0 HG21 ILE A 23 1.463 -7.347 5.949 1.00 0.00 H new ATOM 0 HG22 ILE A 23 0.433 -5.911 5.741 1.00 0.00 H new ATOM 0 HG23 ILE A 23 0.449 -6.777 7.295 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -0.788 -11.249 5.853 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -1.932 -10.146 5.051 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -0.246 -10.242 4.489 1.00 0.00 H new ATOM 371 N ASN A 24 -2.783 -7.875 8.272 1.00 0.00 N ATOM 372 CA ASN A 24 -2.938 -7.813 9.722 1.00 0.00 C ATOM 373 C ASN A 24 -3.441 -6.443 10.165 1.00 0.00 C ATOM 374 O ASN A 24 -2.939 -5.865 11.130 1.00 0.00 O ATOM 375 CB ASN A 24 -1.614 -8.122 10.410 1.00 0.00 C ATOM 376 CG ASN A 24 -1.312 -9.607 10.449 1.00 0.00 C ATOM 377 OD1 ASN A 24 -1.596 -10.335 9.499 1.00 0.00 O ATOM 378 ND2 ASN A 24 -0.732 -10.063 11.553 1.00 0.00 N ATOM 0 H ASN A 24 -3.257 -8.663 7.831 1.00 0.00 H new ATOM 0 HA ASN A 24 -3.677 -8.561 10.010 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -0.808 -7.604 9.889 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -1.638 -7.733 11.428 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -0.504 -11.054 11.637 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -0.514 -9.423 12.317 1.00 0.00 H new ATOM 385 N ASN A 25 -4.433 -5.931 9.452 1.00 0.00 N ATOM 386 CA ASN A 25 -5.006 -4.627 9.764 1.00 0.00 C ATOM 387 C ASN A 25 -3.949 -3.531 9.661 1.00 0.00 C ATOM 388 O ASN A 25 -4.047 -2.497 10.321 1.00 0.00 O ATOM 389 CB ASN A 25 -5.616 -4.638 11.168 1.00 0.00 C ATOM 390 CG ASN A 25 -7.132 -4.642 11.140 1.00 0.00 C ATOM 391 OD1 ASN A 25 -7.752 -3.945 10.336 1.00 0.00 O ATOM 392 ND2 ASN A 25 -7.738 -5.429 12.021 1.00 0.00 N ATOM 0 H ASN A 25 -4.860 -6.398 8.652 1.00 0.00 H new ATOM 0 HA ASN A 25 -5.791 -4.417 9.038 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -5.263 -5.517 11.708 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -5.268 -3.764 11.719 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -8.757 -5.473 12.050 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -7.185 -5.990 12.669 1.00 0.00 H new ATOM 399 N ALA A 26 -2.939 -3.766 8.828 1.00 0.00 N ATOM 400 CA ALA A 26 -1.865 -2.800 8.640 1.00 0.00 C ATOM 401 C ALA A 26 -1.480 -2.689 7.169 1.00 0.00 C ATOM 402 O ALA A 26 -1.351 -3.697 6.473 1.00 0.00 O ATOM 403 CB ALA A 26 -0.655 -3.186 9.477 1.00 0.00 C ATOM 0 H ALA A 26 -2.843 -4.617 8.274 1.00 0.00 H new ATOM 0 HA ALA A 26 -2.224 -1.825 8.970 1.00 0.00 H new ATOM 0 HB1 ALA A 26 0.140 -2.455 9.326 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -0.933 -3.208 10.531 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -0.303 -4.172 9.174 1.00 0.00 H new ATOM 409 N CYS A 27 -1.299 -1.459 6.702 1.00 0.00 N ATOM 410 CA CYS A 27 -0.929 -1.215 5.313 1.00 0.00 C ATOM 411 C CYS A 27 0.561 -1.457 5.096 1.00 0.00 C ATOM 412 O CYS A 27 1.369 -0.532 5.177 1.00 0.00 O ATOM 413 CB CYS A 27 -1.294 0.218 4.914 1.00 0.00 C ATOM 414 SG CYS A 27 -0.779 0.684 3.228 1.00 0.00 S ATOM 0 H CYS A 27 -1.403 -0.615 7.265 1.00 0.00 H new ATOM 0 HA CYS A 27 -1.483 -1.912 4.684 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -2.374 0.342 4.998 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -0.837 0.908 5.624 1.00 0.00 H new ATOM 419 N LYS A 28 0.918 -2.706 4.815 1.00 0.00 N ATOM 420 CA LYS A 28 2.311 -3.069 4.582 1.00 0.00 C ATOM 421 C LYS A 28 2.723 -2.736 3.153 1.00 0.00 C ATOM 422 O LYS A 28 2.264 -3.366 2.201 1.00 0.00 O ATOM 423 CB LYS A 28 2.525 -4.559 4.854 1.00 0.00 C ATOM 424 CG LYS A 28 3.935 -4.898 5.312 1.00 0.00 C ATOM 425 CD LYS A 28 3.990 -5.146 6.811 1.00 0.00 C ATOM 426 CE LYS A 28 5.405 -4.998 7.348 1.00 0.00 C ATOM 427 NZ LYS A 28 5.747 -3.578 7.638 1.00 0.00 N ATOM 0 H LYS A 28 0.262 -3.484 4.743 1.00 0.00 H new ATOM 0 HA LYS A 28 2.932 -2.491 5.266 1.00 0.00 H new ATOM 0 HB2 LYS A 28 1.816 -4.886 5.615 1.00 0.00 H new ATOM 0 HB3 LYS A 28 2.302 -5.121 3.947 1.00 0.00 H new ATOM 0 HG2 LYS A 28 4.288 -5.783 4.783 1.00 0.00 H new ATOM 0 HG3 LYS A 28 4.609 -4.082 5.052 1.00 0.00 H new ATOM 0 HD2 LYS A 28 3.331 -4.444 7.322 1.00 0.00 H new ATOM 0 HD3 LYS A 28 3.620 -6.148 7.029 1.00 0.00 H new ATOM 0 HE2 LYS A 28 5.511 -5.589 8.258 1.00 0.00 H new ATOM 0 HE3 LYS A 28 6.112 -5.400 6.622 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 6.720 -3.523 8.002 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 5.671 -3.017 6.765 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 5.089 -3.201 8.350 1.00 0.00 H new ATOM 441 N CYS A 29 3.589 -1.738 3.009 1.00 0.00 N ATOM 442 CA CYS A 29 4.058 -1.319 1.696 1.00 0.00 C ATOM 443 C CYS A 29 5.417 -1.933 1.376 1.00 0.00 C ATOM 444 O CYS A 29 6.161 -2.330 2.273 1.00 0.00 O ATOM 445 CB CYS A 29 4.122 0.203 1.627 1.00 0.00 C ATOM 446 SG CYS A 29 5.043 0.883 0.207 1.00 0.00 S ATOM 0 H CYS A 29 3.979 -1.205 3.786 1.00 0.00 H new ATOM 0 HA CYS A 29 3.351 -1.675 0.947 1.00 0.00 H new ATOM 0 HB2 CYS A 29 3.104 0.592 1.598 1.00 0.00 H new ATOM 0 HB3 CYS A 29 4.578 0.573 2.545 1.00 0.00 H new ATOM 451 N TYR A 30 5.729 -2.007 0.089 1.00 0.00 N ATOM 452 CA TYR A 30 6.995 -2.573 -0.365 1.00 0.00 C ATOM 453 C TYR A 30 7.644 -1.675 -1.418 1.00 0.00 C ATOM 454 O TYR A 30 6.979 -1.223 -2.352 1.00 0.00 O ATOM 455 CB TYR A 30 6.778 -3.974 -0.942 1.00 0.00 C ATOM 456 CG TYR A 30 5.749 -4.791 -0.194 1.00 0.00 C ATOM 457 CD1 TYR A 30 5.843 -4.972 1.180 1.00 0.00 C ATOM 458 CD2 TYR A 30 4.683 -5.380 -0.862 1.00 0.00 C ATOM 459 CE1 TYR A 30 4.903 -5.718 1.867 1.00 0.00 C ATOM 460 CE2 TYR A 30 3.739 -6.127 -0.182 1.00 0.00 C ATOM 461 CZ TYR A 30 3.854 -6.293 1.181 1.00 0.00 C ATOM 462 OH TYR A 30 2.917 -7.036 1.862 1.00 0.00 O ATOM 0 H TYR A 30 5.121 -1.681 -0.663 1.00 0.00 H new ATOM 0 HA TYR A 30 7.661 -2.641 0.495 1.00 0.00 H new ATOM 0 HB2 TYR A 30 6.469 -3.884 -1.983 1.00 0.00 H new ATOM 0 HB3 TYR A 30 7.727 -4.510 -0.936 1.00 0.00 H new ATOM 0 HD1 TYR A 30 6.663 -4.523 1.720 1.00 0.00 H new ATOM 0 HD2 TYR A 30 4.590 -5.252 -1.930 1.00 0.00 H new ATOM 0 HE1 TYR A 30 4.990 -5.850 2.935 1.00 0.00 H new ATOM 0 HE2 TYR A 30 2.916 -6.578 -0.716 1.00 0.00 H new ATOM 0 HH TYR A 30 2.244 -7.370 1.233 1.00 0.00 H new ATOM 472 N PRO A 31 8.957 -1.406 -1.283 1.00 0.00 N ATOM 473 CA PRO A 31 9.690 -0.558 -2.230 1.00 0.00 C ATOM 474 C PRO A 31 9.895 -1.236 -3.580 1.00 0.00 C ATOM 475 O PRO A 31 9.374 -2.324 -3.826 1.00 0.00 O ATOM 476 CB PRO A 31 11.036 -0.335 -1.537 1.00 0.00 C ATOM 477 CG PRO A 31 11.209 -1.524 -0.659 1.00 0.00 C ATOM 478 CD PRO A 31 9.828 -1.905 -0.201 1.00 0.00 C ATOM 0 HA PRO A 31 9.150 0.362 -2.453 1.00 0.00 H new ATOM 0 HB2 PRO A 31 11.846 -0.256 -2.262 1.00 0.00 H new ATOM 0 HB3 PRO A 31 11.035 0.588 -0.958 1.00 0.00 H new ATOM 0 HG2 PRO A 31 11.681 -2.344 -1.201 1.00 0.00 H new ATOM 0 HG3 PRO A 31 11.852 -1.292 0.190 1.00 0.00 H new ATOM 0 HD2 PRO A 31 9.731 -2.983 -0.072 1.00 0.00 H new ATOM 0 HD3 PRO A 31 9.582 -1.446 0.757 1.00 0.00 H new ATOM 486 N TYR A 32 10.659 -0.585 -4.451 1.00 0.00 N ATOM 487 CA TYR A 32 10.936 -1.121 -5.779 1.00 0.00 C ATOM 488 C TYR A 32 12.360 -1.661 -5.861 1.00 0.00 C ATOM 489 O TYR A 32 12.517 -2.882 -6.076 1.00 0.00 O ATOM 490 CB TYR A 32 10.726 -0.040 -6.840 1.00 0.00 C ATOM 491 CG TYR A 32 10.427 -0.589 -8.217 1.00 0.00 C ATOM 492 CD1 TYR A 32 11.450 -1.027 -9.048 1.00 0.00 C ATOM 493 CD2 TYR A 32 9.122 -0.668 -8.686 1.00 0.00 C ATOM 494 CE1 TYR A 32 11.181 -1.529 -10.308 1.00 0.00 C ATOM 495 CE2 TYR A 32 8.845 -1.168 -9.944 1.00 0.00 C ATOM 496 CZ TYR A 32 9.877 -1.597 -10.750 1.00 0.00 C ATOM 497 OH TYR A 32 9.605 -2.095 -12.004 1.00 0.00 O ATOM 498 OXT TYR A 32 13.306 -0.860 -5.711 1.00 0.00 O ATOM 0 H TYR A 32 11.098 0.316 -4.261 1.00 0.00 H new ATOM 0 HA TYR A 32 10.244 -1.943 -5.965 1.00 0.00 H new ATOM 0 HB2 TYR A 32 9.905 0.606 -6.530 1.00 0.00 H new ATOM 0 HB3 TYR A 32 11.619 0.583 -6.893 1.00 0.00 H new ATOM 0 HD1 TYR A 32 12.473 -0.975 -8.704 1.00 0.00 H new ATOM 0 HD2 TYR A 32 8.310 -0.333 -8.057 1.00 0.00 H new ATOM 0 HE1 TYR A 32 11.988 -1.866 -10.942 1.00 0.00 H new ATOM 0 HE2 TYR A 32 7.825 -1.222 -10.294 1.00 0.00 H new ATOM 0 HH TYR A 32 8.638 -2.075 -12.161 1.00 0.00 H new