USER MOD reduce.3.24.130724 H: found=0, std=0, add=233, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 233 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 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 HIS :FLIP no HD1:sc= 0.00384 F(o=-0.53,f=0.0038) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 27 N CYS A 3 3.899 -2.092 -4.697 1.00 72.21 N ATOM 28 CA CYS A 3 5.149 -2.151 -5.446 1.00 23.32 C ATOM 29 C CYS A 3 6.308 -2.553 -4.538 1.00 52.45 C ATOM 30 O CYS A 3 6.210 -2.468 -3.315 1.00 31.55 O ATOM 31 CB CYS A 3 5.441 -0.799 -6.097 1.00 3.33 C ATOM 32 SG CYS A 3 5.238 0.625 -4.978 1.00 44.42 S ATOM 0 HA CYS A 3 5.043 -2.906 -6.225 1.00 23.32 H new ATOM 0 HB2 CYS A 3 6.462 -0.805 -6.479 1.00 3.33 H new ATOM 0 HB3 CYS A 3 4.781 -0.671 -6.955 1.00 3.33 H new ATOM 37 N ARG A 4 7.404 -2.992 -5.148 1.00 40.53 N ATOM 38 CA ARG A 4 8.583 -3.407 -4.396 1.00 34.14 C ATOM 39 C ARG A 4 9.378 -2.196 -3.918 1.00 32.42 C ATOM 40 O ARG A 4 9.570 -1.233 -4.661 1.00 71.00 O ATOM 41 CB ARG A 4 9.471 -4.307 -5.256 1.00 55.34 C ATOM 42 CG ARG A 4 8.698 -5.347 -6.051 1.00 2.03 C ATOM 43 CD ARG A 4 9.604 -6.102 -7.010 1.00 4.40 C ATOM 44 NE ARG A 4 10.252 -7.243 -6.369 1.00 40.22 N ATOM 45 CZ ARG A 4 10.741 -8.282 -7.038 1.00 0.30 C ATOM 46 NH1 ARG A 4 10.657 -8.322 -8.360 1.00 63.31 N1+ ATOM 47 NH2 ARG A 4 11.316 -9.283 -6.383 1.00 72.40 N ATOM 0 H ARG A 4 7.500 -3.070 -6.160 1.00 40.53 H new ATOM 0 HA ARG A 4 8.248 -3.966 -3.523 1.00 34.14 H new ATOM 0 HB2 ARG A 4 10.043 -3.686 -5.946 1.00 55.34 H new ATOM 0 HB3 ARG A 4 10.190 -4.815 -4.613 1.00 55.34 H new ATOM 0 HG2 ARG A 4 8.224 -6.051 -5.367 1.00 2.03 H new ATOM 0 HG3 ARG A 4 7.900 -4.859 -6.611 1.00 2.03 H new ATOM 0 HD2 ARG A 4 9.020 -6.449 -7.863 1.00 4.40 H new ATOM 0 HD3 ARG A 4 10.365 -5.425 -7.399 1.00 4.40 H new ATOM 0 HE ARG A 4 10.334 -7.242 -5.352 1.00 40.22 H new ATOM 0 HH11 ARG A 4 10.216 -7.554 -8.866 1.00 63.31 H new ATOM 0 HH12 ARG A 4 11.033 -9.121 -8.871 1.00 63.31 H new ATOM 0 HH21 ARG A 4 11.383 -9.255 -5.366 1.00 72.40 H new ATOM 0 HH22 ARG A 4 11.691 -10.080 -6.897 1.00 72.40 H new ATOM 61 N TYR A 5 9.837 -2.250 -2.673 1.00 12.35 N ATOM 62 CA TYR A 5 10.609 -1.157 -2.095 1.00 0.42 C ATOM 63 C TYR A 5 11.957 -1.012 -2.793 1.00 21.55 C ATOM 64 O TYR A 5 12.346 -1.859 -3.599 1.00 40.25 O ATOM 65 CB TYR A 5 10.820 -1.390 -0.597 1.00 44.45 C ATOM 66 CG TYR A 5 9.874 -0.599 0.278 1.00 32.11 C ATOM 67 CD1 TYR A 5 8.950 -1.242 1.093 1.00 2.41 C ATOM 68 CD2 TYR A 5 9.903 0.789 0.289 1.00 54.34 C ATOM 69 CE1 TYR A 5 8.083 -0.524 1.894 1.00 64.52 C ATOM 70 CE2 TYR A 5 9.041 1.515 1.088 1.00 50.21 C ATOM 71 CZ TYR A 5 8.132 0.855 1.888 1.00 45.44 C ATOM 72 OH TYR A 5 7.272 1.575 2.684 1.00 23.13 O ATOM 0 H TYR A 5 9.688 -3.039 -2.044 1.00 12.35 H new ATOM 0 HA TYR A 5 10.046 -0.234 -2.237 1.00 0.42 H new ATOM 0 HB2 TYR A 5 10.698 -2.452 -0.382 1.00 44.45 H new ATOM 0 HB3 TYR A 5 11.846 -1.128 -0.338 1.00 44.45 H new ATOM 0 HD1 TYR A 5 8.909 -2.321 1.100 1.00 2.41 H new ATOM 0 HD2 TYR A 5 10.612 1.310 -0.338 1.00 54.34 H new ATOM 0 HE1 TYR A 5 7.371 -1.039 2.521 1.00 64.52 H new ATOM 0 HE2 TYR A 5 9.079 2.594 1.086 1.00 50.21 H new ATOM 0 HH TYR A 5 7.438 2.533 2.562 1.00 23.13 H new ATOM 82 N LEU A 6 12.667 0.065 -2.477 1.00 32.24 N ATOM 83 CA LEU A 6 13.973 0.322 -3.073 1.00 72.41 C ATOM 84 C LEU A 6 14.804 -0.955 -3.137 1.00 64.43 C ATOM 85 O LEU A 6 14.909 -1.690 -2.154 1.00 61.20 O ATOM 86 CB LEU A 6 14.720 1.390 -2.272 1.00 2.51 C ATOM 87 CG LEU A 6 15.822 2.143 -3.019 1.00 43.01 C ATOM 88 CD1 LEU A 6 15.258 3.386 -3.690 1.00 54.24 C ATOM 89 CD2 LEU A 6 16.953 2.512 -2.071 1.00 52.12 C ATOM 0 H LEU A 6 12.360 0.774 -1.811 1.00 32.24 H new ATOM 0 HA LEU A 6 13.816 0.682 -4.090 1.00 72.41 H new ATOM 0 HB2 LEU A 6 13.994 2.117 -1.908 1.00 2.51 H new ATOM 0 HB3 LEU A 6 15.162 0.915 -1.396 1.00 2.51 H new ATOM 0 HG LEU A 6 16.223 1.488 -3.793 1.00 43.01 H new ATOM 0 HD11 LEU A 6 16.056 3.909 -4.217 1.00 54.24 H new ATOM 0 HD12 LEU A 6 14.484 3.096 -4.400 1.00 54.24 H new ATOM 0 HD13 LEU A 6 14.829 4.045 -2.935 1.00 54.24 H new ATOM 0 HD21 LEU A 6 17.728 3.047 -2.620 1.00 52.12 H new ATOM 0 HD22 LEU A 6 16.567 3.148 -1.275 1.00 52.12 H new ATOM 0 HD23 LEU A 6 17.375 1.605 -1.638 1.00 52.12 H new ATOM 101 N PHE A 7 15.394 -1.214 -4.299 1.00 41.05 N ATOM 102 CA PHE A 7 16.216 -2.404 -4.491 1.00 52.12 C ATOM 103 C PHE A 7 15.404 -3.672 -4.252 1.00 40.21 C ATOM 104 O PHE A 7 15.802 -4.541 -3.478 1.00 5.32 O ATOM 105 CB PHE A 7 17.423 -2.371 -3.550 1.00 60.43 C ATOM 106 CG PHE A 7 18.429 -1.314 -3.902 1.00 11.30 C ATOM 107 CD1 PHE A 7 18.581 -0.190 -3.105 1.00 13.42 C ATOM 108 CD2 PHE A 7 19.225 -1.443 -5.030 1.00 31.42 C ATOM 109 CE1 PHE A 7 19.506 0.785 -3.426 1.00 3.14 C ATOM 110 CE2 PHE A 7 20.152 -0.471 -5.356 1.00 13.15 C ATOM 111 CZ PHE A 7 20.294 0.644 -4.553 1.00 61.30 C ATOM 0 H PHE A 7 15.319 -0.616 -5.122 1.00 41.05 H new ATOM 0 HA PHE A 7 16.567 -2.410 -5.523 1.00 52.12 H new ATOM 0 HB2 PHE A 7 17.074 -2.204 -2.531 1.00 60.43 H new ATOM 0 HB3 PHE A 7 17.912 -3.345 -3.564 1.00 60.43 H new ATOM 0 HD1 PHE A 7 17.969 -0.075 -2.223 1.00 13.42 H new ATOM 0 HD2 PHE A 7 19.119 -2.313 -5.661 1.00 31.42 H new ATOM 0 HE1 PHE A 7 19.613 1.656 -2.797 1.00 3.14 H new ATOM 0 HE2 PHE A 7 20.765 -0.583 -6.238 1.00 13.15 H new ATOM 0 HZ PHE A 7 21.019 1.404 -4.805 1.00 61.30 H new ATOM 121 N GLY A 8 14.259 -3.770 -4.921 1.00 5.35 N ATOM 122 CA GLY A 8 13.406 -4.934 -4.767 1.00 71.54 C ATOM 123 C GLY A 8 13.712 -6.014 -5.786 1.00 51.24 C ATOM 124 O GLY A 8 13.060 -7.057 -5.809 1.00 35.43 O ATOM 0 H GLY A 8 13.907 -3.064 -5.567 1.00 5.35 H new ATOM 0 HA2 GLY A 8 13.528 -5.340 -3.763 1.00 71.54 H new ATOM 0 HA3 GLY A 8 12.363 -4.632 -4.864 1.00 71.54 H new ATOM 128 N GLY A 9 14.705 -5.763 -6.633 1.00 52.05 N ATOM 129 CA GLY A 9 15.075 -6.730 -7.650 1.00 44.25 C ATOM 130 C GLY A 9 14.033 -6.851 -8.743 1.00 50.22 C ATOM 131 O GLY A 9 13.598 -7.954 -9.079 1.00 4.32 O ATOM 0 H GLY A 9 15.260 -4.907 -6.633 1.00 52.05 H new ATOM 0 HA2 GLY A 9 16.028 -6.441 -8.092 1.00 44.25 H new ATOM 0 HA3 GLY A 9 15.222 -7.704 -7.184 1.00 44.25 H new ATOM 135 N CYS A 10 13.628 -5.715 -9.301 1.00 42.55 N ATOM 136 CA CYS A 10 12.629 -5.697 -10.361 1.00 13.14 C ATOM 137 C CYS A 10 13.277 -5.923 -11.724 1.00 3.32 C ATOM 138 O CYS A 10 14.496 -6.060 -11.829 1.00 4.52 O ATOM 139 CB CYS A 10 11.876 -4.364 -10.359 1.00 72.22 C ATOM 140 SG CYS A 10 12.864 -2.952 -10.948 1.00 32.34 S ATOM 0 H CYS A 10 13.977 -4.794 -9.036 1.00 42.55 H new ATOM 0 HA CYS A 10 11.924 -6.507 -10.174 1.00 13.14 H new ATOM 0 HB2 CYS A 10 10.989 -4.459 -10.985 1.00 72.22 H new ATOM 0 HB3 CYS A 10 11.531 -4.155 -9.346 1.00 72.22 H new ATOM 145 N LYS A 11 12.453 -5.963 -12.766 1.00 62.05 N ATOM 146 CA LYS A 11 12.944 -6.173 -14.123 1.00 32.33 C ATOM 147 C LYS A 11 12.377 -5.125 -15.074 1.00 12.44 C ATOM 148 O LYS A 11 13.063 -4.659 -15.985 1.00 12.21 O ATOM 149 CB LYS A 11 12.573 -7.575 -14.611 1.00 32.25 C ATOM 150 CG LYS A 11 12.964 -8.679 -13.644 1.00 34.31 C ATOM 151 CD LYS A 11 12.805 -10.053 -14.273 1.00 51.32 C ATOM 152 CE LYS A 11 13.784 -10.258 -15.418 1.00 2.34 C ATOM 153 NZ LYS A 11 13.830 -11.680 -15.861 1.00 12.24 N1+ ATOM 0 H LYS A 11 11.441 -5.853 -12.696 1.00 62.05 H new ATOM 0 HA LYS A 11 14.030 -6.076 -14.109 1.00 32.33 H new ATOM 0 HB2 LYS A 11 11.497 -7.618 -14.783 1.00 32.25 H new ATOM 0 HB3 LYS A 11 13.057 -7.756 -15.571 1.00 32.25 H new ATOM 0 HG2 LYS A 11 13.998 -8.539 -13.330 1.00 34.31 H new ATOM 0 HG3 LYS A 11 12.347 -8.614 -12.748 1.00 34.31 H new ATOM 0 HD2 LYS A 11 12.963 -10.821 -13.516 1.00 51.32 H new ATOM 0 HD3 LYS A 11 11.785 -10.171 -14.639 1.00 51.32 H new ATOM 0 HE2 LYS A 11 13.498 -9.625 -16.258 1.00 2.34 H new ATOM 0 HE3 LYS A 11 14.779 -9.943 -15.106 1.00 2.34 H new ATOM 0 HZ1 LYS A 11 14.509 -11.778 -16.643 1.00 12.24 H new ATOM 0 HZ2 LYS A 11 14.127 -12.282 -15.067 1.00 12.24 H new ATOM 0 HZ3 LYS A 11 12.886 -11.974 -16.183 1.00 12.24 H new ATOM 167 N THR A 12 11.118 -4.754 -14.858 1.00 33.34 N ATOM 168 CA THR A 12 10.458 -3.760 -15.695 1.00 74.44 C ATOM 169 C THR A 12 9.722 -2.729 -14.849 1.00 61.32 C ATOM 170 O THR A 12 9.465 -2.951 -13.665 1.00 33.41 O ATOM 171 CB THR A 12 9.461 -4.418 -16.668 1.00 12.12 C ATOM 172 OG1 THR A 12 8.354 -4.962 -15.939 1.00 74.21 O ATOM 173 CG2 THR A 12 10.135 -5.519 -17.472 1.00 74.35 C ATOM 0 H THR A 12 10.535 -5.128 -14.109 1.00 33.34 H new ATOM 0 HA THR A 12 11.239 -3.262 -16.269 1.00 74.44 H new ATOM 0 HB THR A 12 9.102 -3.654 -17.358 1.00 12.12 H new ATOM 0 HG1 THR A 12 7.723 -5.377 -16.564 1.00 74.21 H new ATOM 0 HG21 THR A 12 9.411 -5.968 -18.152 1.00 74.35 H new ATOM 0 HG22 THR A 12 10.959 -5.097 -18.047 1.00 74.35 H new ATOM 0 HG23 THR A 12 10.518 -6.282 -16.794 1.00 74.35 H new ATOM 181 N THR A 13 9.381 -1.600 -15.463 1.00 12.45 N ATOM 182 CA THR A 13 8.672 -0.534 -14.766 1.00 60.12 C ATOM 183 C THR A 13 7.352 -1.035 -14.193 1.00 14.34 C ATOM 184 O THR A 13 6.913 -0.587 -13.134 1.00 4.41 O ATOM 185 CB THR A 13 8.396 0.660 -15.698 1.00 4.15 C ATOM 186 OG1 THR A 13 9.586 1.007 -16.416 1.00 13.34 O ATOM 187 CG2 THR A 13 7.907 1.862 -14.905 1.00 74.33 C ATOM 0 H THR A 13 9.585 -1.400 -16.442 1.00 12.45 H new ATOM 0 HA THR A 13 9.317 -0.206 -13.951 1.00 60.12 H new ATOM 0 HB THR A 13 7.618 0.370 -16.405 1.00 4.15 H new ATOM 0 HG1 THR A 13 9.401 1.766 -17.008 1.00 13.34 H new ATOM 0 HG21 THR A 13 7.718 2.694 -15.584 1.00 74.33 H new ATOM 0 HG22 THR A 13 6.986 1.603 -14.383 1.00 74.33 H new ATOM 0 HG23 THR A 13 8.666 2.152 -14.178 1.00 74.33 H new ATOM 195 N ALA A 14 6.721 -1.967 -14.900 1.00 74.14 N ATOM 196 CA ALA A 14 5.451 -2.530 -14.461 1.00 31.12 C ATOM 197 C ALA A 14 5.603 -3.256 -13.128 1.00 2.23 C ATOM 198 O ALA A 14 4.644 -3.388 -12.368 1.00 20.44 O ATOM 199 CB ALA A 14 4.898 -3.474 -15.518 1.00 54.25 C ATOM 0 H ALA A 14 7.069 -2.348 -15.780 1.00 74.14 H new ATOM 0 HA ALA A 14 4.748 -1.709 -14.320 1.00 31.12 H new ATOM 0 HB1 ALA A 14 3.949 -3.887 -15.176 1.00 54.25 H new ATOM 0 HB2 ALA A 14 4.742 -2.927 -16.448 1.00 54.25 H new ATOM 0 HB3 ALA A 14 5.606 -4.285 -15.688 1.00 54.25 H new ATOM 205 N ASP A 15 6.815 -3.726 -12.852 1.00 51.31 N ATOM 206 CA ASP A 15 7.094 -4.440 -11.611 1.00 42.14 C ATOM 207 C ASP A 15 6.967 -3.509 -10.409 1.00 72.54 C ATOM 208 O ASP A 15 6.645 -3.945 -9.304 1.00 75.32 O ATOM 209 CB ASP A 15 8.495 -5.051 -11.652 1.00 54.21 C ATOM 210 CG ASP A 15 8.648 -6.075 -12.760 1.00 61.12 C ATOM 211 OD1 ASP A 15 9.751 -6.644 -12.893 1.00 31.22 O ATOM 212 OD2 ASP A 15 7.664 -6.307 -13.494 1.00 3.21 O1- ATOM 0 H ASP A 15 7.620 -3.625 -13.471 1.00 51.31 H new ATOM 0 HA ASP A 15 6.361 -5.240 -11.508 1.00 42.14 H new ATOM 0 HB2 ASP A 15 9.230 -4.258 -11.790 1.00 54.21 H new ATOM 0 HB3 ASP A 15 8.711 -5.522 -10.693 1.00 54.21 H new ATOM 217 N CYS A 16 7.223 -2.224 -10.632 1.00 35.42 N ATOM 218 CA CYS A 16 7.138 -1.232 -9.569 1.00 2.32 C ATOM 219 C CYS A 16 5.977 -0.271 -9.812 1.00 74.44 C ATOM 220 O CYS A 16 5.333 -0.311 -10.860 1.00 24.54 O ATOM 221 CB CYS A 16 8.449 -0.449 -9.469 1.00 62.30 C ATOM 222 SG CYS A 16 9.943 -1.471 -9.676 1.00 35.11 S ATOM 0 H CYS A 16 7.491 -1.846 -11.541 1.00 35.42 H new ATOM 0 HA CYS A 16 6.962 -1.757 -8.630 1.00 2.32 H new ATOM 0 HB2 CYS A 16 8.450 0.335 -10.226 1.00 62.30 H new ATOM 0 HB3 CYS A 16 8.491 0.045 -8.498 1.00 62.30 H new ATOM 227 N CYS A 17 5.716 0.592 -8.835 1.00 13.54 N ATOM 228 CA CYS A 17 4.634 1.563 -8.941 1.00 70.01 C ATOM 229 C CYS A 17 5.147 2.892 -9.489 1.00 72.34 C ATOM 230 O CYS A 17 6.352 3.087 -9.649 1.00 23.21 O ATOM 231 CB CYS A 17 3.981 1.780 -7.575 1.00 42.31 C ATOM 232 SG CYS A 17 5.143 2.286 -6.267 1.00 12.11 S ATOM 0 H CYS A 17 6.240 0.638 -7.961 1.00 13.54 H new ATOM 0 HA CYS A 17 3.891 1.168 -9.633 1.00 70.01 H new ATOM 0 HB2 CYS A 17 3.206 2.540 -7.671 1.00 42.31 H new ATOM 0 HB3 CYS A 17 3.487 0.858 -7.270 1.00 42.31 H new ATOM 237 N LYS A 18 4.224 3.804 -9.774 1.00 24.14 N ATOM 238 CA LYS A 18 4.580 5.115 -10.302 1.00 34.03 C ATOM 239 C LYS A 18 5.647 5.779 -9.437 1.00 73.31 C ATOM 240 O LYS A 18 6.605 6.358 -9.950 1.00 12.41 O ATOM 241 CB LYS A 18 3.342 6.010 -10.380 1.00 30.01 C ATOM 242 CG LYS A 18 2.577 6.105 -9.071 1.00 32.43 C ATOM 243 CD LYS A 18 1.179 6.663 -9.281 1.00 21.22 C ATOM 244 CE LYS A 18 0.269 6.345 -8.104 1.00 4.12 C ATOM 245 NZ LYS A 18 -1.120 6.828 -8.331 1.00 52.51 N1+ ATOM 0 H LYS A 18 3.222 3.659 -9.648 1.00 24.14 H new ATOM 0 HA LYS A 18 4.984 4.977 -11.305 1.00 34.03 H new ATOM 0 HB2 LYS A 18 3.646 7.011 -10.687 1.00 30.01 H new ATOM 0 HB3 LYS A 18 2.676 5.628 -11.154 1.00 30.01 H new ATOM 0 HG2 LYS A 18 2.511 5.117 -8.615 1.00 32.43 H new ATOM 0 HG3 LYS A 18 3.123 6.742 -8.375 1.00 32.43 H new ATOM 0 HD2 LYS A 18 1.234 7.743 -9.418 1.00 21.22 H new ATOM 0 HD3 LYS A 18 0.753 6.247 -10.194 1.00 21.22 H new ATOM 0 HE2 LYS A 18 0.256 5.268 -7.936 1.00 4.12 H new ATOM 0 HE3 LYS A 18 0.670 6.804 -7.200 1.00 4.12 H new ATOM 0 HZ1 LYS A 18 -1.709 6.592 -7.507 1.00 52.51 H new ATOM 0 HZ2 LYS A 18 -1.111 7.859 -8.467 1.00 52.51 H new ATOM 0 HZ3 LYS A 18 -1.512 6.371 -9.179 1.00 52.51 H new ATOM 259 N HIS A 19 5.475 5.689 -8.122 1.00 24.55 N ATOM 260 CA HIS A 19 6.424 6.280 -7.186 1.00 30.43 C ATOM 261 C HIS A 19 7.846 5.810 -7.484 1.00 24.03 C ATOM 262 O HIS A 19 8.812 6.540 -7.259 1.00 24.22 O ATOM 263 CB HIS A 19 6.047 5.920 -5.749 1.00 23.21 C ATOM 264 CG HIS A 19 4.696 6.421 -5.340 1.00 60.12 C ATOM 265 ND1 HIS A 19 3.455 6.013 -5.697 1.00 2.41 N flip ATOM 266 CD2 HIS A 19 4.515 7.470 -4.463 1.00 4.12 C flip ATOM 267 CE1 HIS A 19 2.557 6.813 -5.034 1.00 25.42 C flip ATOM 268 NE2 HIS A 19 3.222 7.683 -4.296 1.00 51.34 N flip ATOM 0 H HIS A 19 4.688 5.213 -7.681 1.00 24.55 H new ATOM 0 HA HIS A 19 6.385 7.363 -7.304 1.00 30.43 H new ATOM 0 HB2 HIS A 19 6.073 4.836 -5.636 1.00 23.21 H new ATOM 0 HB3 HIS A 19 6.797 6.329 -5.072 1.00 23.21 H new ATOM 0 HD2 HIS A 19 5.307 8.030 -3.987 1.00 4.12 H new ATOM 0 HE1 HIS A 19 1.482 6.742 -5.105 1.00 25.42 H new ATOM 0 HE2 HIS A 19 2.808 8.398 -3.698 1.00 51.34 H new ATOM 276 N LEU A 20 7.965 4.587 -7.989 1.00 31.24 N ATOM 277 CA LEU A 20 9.267 4.020 -8.316 1.00 22.12 C ATOM 278 C LEU A 20 9.485 3.992 -9.827 1.00 64.53 C ATOM 279 O LEU A 20 8.557 4.221 -10.601 1.00 3.21 O ATOM 280 CB LEU A 20 9.388 2.605 -7.747 1.00 62.02 C ATOM 281 CG LEU A 20 9.023 2.443 -6.271 1.00 53.41 C ATOM 282 CD1 LEU A 20 8.436 1.064 -6.014 1.00 54.11 C ATOM 283 CD2 LEU A 20 10.241 2.678 -5.391 1.00 14.21 C ATOM 0 H LEU A 20 7.176 3.970 -8.181 1.00 31.24 H new ATOM 0 HA LEU A 20 10.033 4.652 -7.867 1.00 22.12 H new ATOM 0 HB2 LEU A 20 8.750 1.943 -8.333 1.00 62.02 H new ATOM 0 HB3 LEU A 20 10.414 2.265 -7.887 1.00 62.02 H new ATOM 0 HG LEU A 20 8.269 3.189 -6.020 1.00 53.41 H new ATOM 0 HD11 LEU A 20 8.182 0.967 -4.958 1.00 54.11 H new ATOM 0 HD12 LEU A 20 7.537 0.933 -6.617 1.00 54.11 H new ATOM 0 HD13 LEU A 20 9.167 0.302 -6.283 1.00 54.11 H new ATOM 0 HD21 LEU A 20 9.962 2.558 -4.344 1.00 14.21 H new ATOM 0 HD22 LEU A 20 11.018 1.956 -5.644 1.00 14.21 H new ATOM 0 HD23 LEU A 20 10.618 3.688 -5.553 1.00 14.21 H new ATOM 295 N GLY A 21 10.717 3.707 -10.237 1.00 44.12 N ATOM 296 CA GLY A 21 11.034 3.652 -11.652 1.00 63.11 C ATOM 297 C GLY A 21 12.037 2.564 -11.980 1.00 44.30 C ATOM 298 O GLY A 21 13.243 2.812 -12.018 1.00 41.21 O ATOM 0 H GLY A 21 11.501 3.513 -9.614 1.00 44.12 H new ATOM 0 HA2 GLY A 21 10.119 3.482 -12.220 1.00 63.11 H new ATOM 0 HA3 GLY A 21 11.431 4.616 -11.970 1.00 63.11 H new ATOM 302 N CYS A 22 11.540 1.355 -12.216 1.00 14.24 N ATOM 303 CA CYS A 22 12.401 0.223 -12.541 1.00 43.20 C ATOM 304 C CYS A 22 13.382 0.588 -13.651 1.00 1.04 C ATOM 305 O CYS A 22 12.980 0.896 -14.773 1.00 35.31 O ATOM 306 CB CYS A 22 11.558 -0.980 -12.965 1.00 21.13 C ATOM 307 SG CYS A 22 12.431 -2.576 -12.853 1.00 22.12 S ATOM 0 H CYS A 22 10.545 1.133 -12.188 1.00 14.24 H new ATOM 0 HA CYS A 22 12.970 -0.038 -11.649 1.00 43.20 H new ATOM 0 HB2 CYS A 22 10.665 -1.022 -12.342 1.00 21.13 H new ATOM 0 HB3 CYS A 22 11.224 -0.832 -13.992 1.00 21.13 H new ATOM 312 N ARG A 23 14.671 0.550 -13.330 1.00 62.52 N ATOM 313 CA ARG A 23 15.710 0.877 -14.299 1.00 60.32 C ATOM 314 C ARG A 23 16.045 -0.334 -15.166 1.00 33.44 C ATOM 315 O ARG A 23 16.020 -1.473 -14.698 1.00 1.02 O ATOM 316 CB ARG A 23 16.969 1.368 -13.583 1.00 32.15 C ATOM 317 CG ARG A 23 16.937 2.849 -13.244 1.00 4.34 C ATOM 318 CD ARG A 23 18.309 3.354 -12.822 1.00 32.31 C ATOM 319 NE ARG A 23 19.070 3.879 -13.952 1.00 33.20 N ATOM 320 CZ ARG A 23 20.098 4.711 -13.824 1.00 51.15 C ATOM 321 NH1 ARG A 23 20.485 5.109 -12.619 1.00 55.32 N1+ ATOM 322 NH2 ARG A 23 20.740 5.145 -14.899 1.00 61.52 N ATOM 0 H ARG A 23 15.021 0.296 -12.406 1.00 62.52 H new ATOM 0 HA ARG A 23 15.334 1.671 -14.943 1.00 60.32 H new ATOM 0 HB2 ARG A 23 17.101 0.796 -12.664 1.00 32.15 H new ATOM 0 HB3 ARG A 23 17.836 1.166 -14.211 1.00 32.15 H new ATOM 0 HG2 ARG A 23 16.590 3.414 -14.109 1.00 4.34 H new ATOM 0 HG3 ARG A 23 16.221 3.024 -12.441 1.00 4.34 H new ATOM 0 HD2 ARG A 23 18.193 4.134 -12.070 1.00 32.31 H new ATOM 0 HD3 ARG A 23 18.867 2.542 -12.355 1.00 32.31 H new ATOM 0 HE ARG A 23 18.797 3.591 -14.892 1.00 33.20 H new ATOM 0 HH11 ARG A 23 19.993 4.776 -11.790 1.00 55.32 H new ATOM 0 HH12 ARG A 23 21.274 5.748 -12.522 1.00 55.32 H new ATOM 0 HH21 ARG A 23 20.445 4.840 -15.827 1.00 61.52 H new ATOM 0 HH22 ARG A 23 21.529 5.784 -14.799 1.00 61.52 H new ATOM 336 N THR A 24 16.358 -0.080 -16.433 1.00 72.10 N ATOM 337 CA THR A 24 16.697 -1.148 -17.366 1.00 2.31 C ATOM 338 C THR A 24 18.159 -1.554 -17.229 1.00 22.43 C ATOM 339 O THR A 24 18.539 -2.671 -17.579 1.00 74.32 O ATOM 340 CB THR A 24 16.425 -0.728 -18.823 1.00 23.21 C ATOM 341 OG1 THR A 24 17.304 0.339 -19.196 1.00 73.23 O ATOM 342 CG2 THR A 24 14.980 -0.287 -18.998 1.00 15.22 C ATOM 0 H THR A 24 16.384 0.856 -16.837 1.00 72.10 H new ATOM 0 HA THR A 24 16.063 -1.999 -17.117 1.00 2.31 H new ATOM 0 HB THR A 24 16.605 -1.589 -19.467 1.00 23.21 H new ATOM 0 HG1 THR A 24 17.127 0.600 -20.124 1.00 73.23 H new ATOM 0 HG21 THR A 24 14.812 0.005 -20.035 1.00 15.22 H new ATOM 0 HG22 THR A 24 14.314 -1.111 -18.740 1.00 15.22 H new ATOM 0 HG23 THR A 24 14.777 0.561 -18.345 1.00 15.22 H new ATOM 350 N ASP A 25 18.977 -0.640 -16.719 1.00 33.45 N ATOM 351 CA ASP A 25 20.399 -0.904 -16.534 1.00 42.45 C ATOM 352 C ASP A 25 20.684 -1.383 -15.114 1.00 55.24 C ATOM 353 O ASP A 25 21.519 -2.262 -14.901 1.00 14.42 O ATOM 354 CB ASP A 25 21.216 0.354 -16.835 1.00 32.54 C ATOM 355 CG ASP A 25 21.356 0.613 -18.323 1.00 51.25 C ATOM 356 OD1 ASP A 25 21.106 1.759 -18.751 1.00 44.14 O ATOM 357 OD2 ASP A 25 21.714 -0.331 -19.057 1.00 51.32 O1- ATOM 0 H ASP A 25 18.680 0.291 -16.426 1.00 33.45 H new ATOM 0 HA ASP A 25 20.690 -1.692 -17.228 1.00 42.45 H new ATOM 0 HB2 ASP A 25 20.741 1.214 -16.363 1.00 32.54 H new ATOM 0 HB3 ASP A 25 22.207 0.255 -16.392 1.00 32.54 H new ATOM 362 N LEU A 26 19.985 -0.799 -14.147 1.00 23.44 N ATOM 363 CA LEU A 26 20.164 -1.165 -12.747 1.00 4.31 C ATOM 364 C LEU A 26 19.239 -2.316 -12.364 1.00 43.31 C ATOM 365 O LEU A 26 19.597 -3.169 -11.551 1.00 43.41 O ATOM 366 CB LEU A 26 19.896 0.041 -11.845 1.00 25.33 C ATOM 367 CG LEU A 26 21.017 1.076 -11.758 1.00 71.04 C ATOM 368 CD1 LEU A 26 22.306 0.428 -11.280 1.00 21.23 C ATOM 369 CD2 LEU A 26 21.225 1.751 -13.107 1.00 12.42 C ATOM 0 H LEU A 26 19.289 -0.070 -14.307 1.00 23.44 H new ATOM 0 HA LEU A 26 21.195 -1.490 -12.611 1.00 4.31 H new ATOM 0 HB2 LEU A 26 18.994 0.541 -12.199 1.00 25.33 H new ATOM 0 HB3 LEU A 26 19.685 -0.323 -10.839 1.00 25.33 H new ATOM 0 HG LEU A 26 20.727 1.837 -11.034 1.00 71.04 H new ATOM 0 HD11 LEU A 26 23.093 1.180 -11.224 1.00 21.23 H new ATOM 0 HD12 LEU A 26 22.150 -0.008 -10.293 1.00 21.23 H new ATOM 0 HD13 LEU A 26 22.601 -0.354 -11.979 1.00 21.23 H new ATOM 0 HD21 LEU A 26 22.027 2.485 -13.027 1.00 12.42 H new ATOM 0 HD22 LEU A 26 21.492 1.001 -13.852 1.00 12.42 H new ATOM 0 HD23 LEU A 26 20.305 2.251 -13.410 1.00 12.42 H new ATOM 381 N TYR A 27 18.050 -2.335 -12.955 1.00 73.34 N ATOM 382 CA TYR A 27 17.074 -3.381 -12.676 1.00 72.31 C ATOM 383 C TYR A 27 16.642 -3.347 -11.213 1.00 54.13 C ATOM 384 O TYR A 27 16.747 -4.344 -10.499 1.00 15.25 O ATOM 385 CB TYR A 27 17.656 -4.755 -13.014 1.00 1.11 C ATOM 386 CG TYR A 27 17.276 -5.251 -14.391 1.00 34.43 C ATOM 387 CD1 TYR A 27 17.184 -4.376 -15.466 1.00 55.44 C ATOM 388 CD2 TYR A 27 17.010 -6.597 -14.617 1.00 12.34 C ATOM 389 CE1 TYR A 27 16.836 -4.824 -16.725 1.00 34.44 C ATOM 390 CE2 TYR A 27 16.664 -7.055 -15.874 1.00 42.54 C ATOM 391 CZ TYR A 27 16.577 -6.165 -16.925 1.00 63.21 C ATOM 392 OH TYR A 27 16.232 -6.617 -18.177 1.00 60.14 O ATOM 0 H TYR A 27 17.739 -1.637 -13.631 1.00 73.34 H new ATOM 0 HA TYR A 27 16.199 -3.200 -13.300 1.00 72.31 H new ATOM 0 HB2 TYR A 27 18.743 -4.708 -12.941 1.00 1.11 H new ATOM 0 HB3 TYR A 27 17.317 -5.477 -12.271 1.00 1.11 H new ATOM 0 HD1 TYR A 27 17.388 -3.326 -15.314 1.00 55.44 H new ATOM 0 HD2 TYR A 27 17.075 -7.296 -13.796 1.00 12.34 H new ATOM 0 HE1 TYR A 27 16.767 -4.129 -17.549 1.00 34.44 H new ATOM 0 HE2 TYR A 27 16.463 -8.104 -16.033 1.00 42.54 H new ATOM 0 HH TYR A 27 16.084 -7.585 -18.146 1.00 60.14 H new ATOM 402 N TYR A 28 16.154 -2.192 -10.775 1.00 44.13 N ATOM 403 CA TYR A 28 15.706 -2.024 -9.398 1.00 64.20 C ATOM 404 C TYR A 28 14.749 -0.843 -9.275 1.00 63.44 C ATOM 405 O TYR A 28 14.895 0.164 -9.970 1.00 14.52 O ATOM 406 CB TYR A 28 16.906 -1.821 -8.471 1.00 20.12 C ATOM 407 CG TYR A 28 17.318 -0.375 -8.322 1.00 64.45 C ATOM 408 CD1 TYR A 28 17.700 0.377 -9.426 1.00 65.01 C ATOM 409 CD2 TYR A 28 17.326 0.242 -7.076 1.00 1.02 C ATOM 410 CE1 TYR A 28 18.078 1.700 -9.295 1.00 60.22 C ATOM 411 CE2 TYR A 28 17.700 1.564 -6.936 1.00 35.23 C ATOM 412 CZ TYR A 28 18.076 2.288 -8.048 1.00 55.23 C ATOM 413 OH TYR A 28 18.451 3.605 -7.912 1.00 44.20 O ATOM 0 H TYR A 28 16.059 -1.358 -11.354 1.00 44.13 H new ATOM 0 HA TYR A 28 15.175 -2.929 -9.103 1.00 64.20 H new ATOM 0 HB2 TYR A 28 16.667 -2.225 -7.487 1.00 20.12 H new ATOM 0 HB3 TYR A 28 17.751 -2.393 -8.854 1.00 20.12 H new ATOM 0 HD1 TYR A 28 17.702 -0.081 -10.404 1.00 65.01 H new ATOM 0 HD2 TYR A 28 17.035 -0.322 -6.203 1.00 1.02 H new ATOM 0 HE1 TYR A 28 18.373 2.270 -10.164 1.00 60.22 H new ATOM 0 HE2 TYR A 28 17.698 2.028 -5.961 1.00 35.23 H new ATOM 0 HH TYR A 28 18.393 3.866 -6.969 1.00 44.20 H new ATOM 423 N CYS A 29 13.770 -0.972 -8.387 1.00 4.53 N ATOM 424 CA CYS A 29 12.788 0.084 -8.171 1.00 34.50 C ATOM 425 C CYS A 29 13.440 1.315 -7.548 1.00 63.11 C ATOM 426 O CYS A 29 13.937 1.264 -6.424 1.00 31.01 O ATOM 427 CB CYS A 29 11.657 -0.418 -7.271 1.00 62.03 C ATOM 428 SG CYS A 29 10.774 -1.872 -7.927 1.00 2.52 S ATOM 0 H CYS A 29 13.635 -1.798 -7.804 1.00 4.53 H new ATOM 0 HA CYS A 29 12.375 0.365 -9.140 1.00 34.50 H new ATOM 0 HB2 CYS A 29 12.069 -0.667 -6.293 1.00 62.03 H new ATOM 0 HB3 CYS A 29 10.942 0.390 -7.119 1.00 62.03 H new ATOM 433 N ALA A 30 13.433 2.419 -8.288 1.00 72.35 N ATOM 434 CA ALA A 30 14.021 3.664 -7.807 1.00 12.11 C ATOM 435 C ALA A 30 12.952 4.594 -7.245 1.00 32.10 C ATOM 436 O ALA A 30 12.233 5.254 -7.994 1.00 51.21 O ATOM 437 CB ALA A 30 14.787 4.352 -8.927 1.00 11.34 C ATOM 0 H ALA A 30 13.027 2.477 -9.222 1.00 72.35 H new ATOM 0 HA ALA A 30 14.715 3.423 -7.002 1.00 12.11 H new ATOM 0 HB1 ALA A 30 15.221 5.280 -8.554 1.00 11.34 H new ATOM 0 HB2 ALA A 30 15.582 3.696 -9.280 1.00 11.34 H new ATOM 0 HB3 ALA A 30 14.107 4.574 -9.750 1.00 11.34 H new ATOM 443 N TRP A 31 12.855 4.643 -5.921 1.00 42.21 N ATOM 444 CA TRP A 31 11.873 5.494 -5.258 1.00 13.52 C ATOM 445 C TRP A 31 12.182 6.968 -5.493 1.00 54.02 C ATOM 446 O TRP A 31 13.163 7.496 -4.971 1.00 54.21 O ATOM 447 CB TRP A 31 11.843 5.199 -3.757 1.00 3.31 C ATOM 448 CG TRP A 31 10.776 5.955 -3.025 1.00 21.33 C ATOM 449 CD1 TRP A 31 10.786 7.281 -2.701 1.00 32.04 C ATOM 450 CD2 TRP A 31 9.543 5.426 -2.524 1.00 63.04 C ATOM 451 NE1 TRP A 31 9.633 7.609 -2.028 1.00 1.42 N ATOM 452 CE2 TRP A 31 8.854 6.489 -1.909 1.00 15.00 C ATOM 453 CE3 TRP A 31 8.953 4.160 -2.538 1.00 41.33 C ATOM 454 CZ2 TRP A 31 7.607 6.322 -1.312 1.00 5.24 C ATOM 455 CZ3 TRP A 31 7.715 3.994 -1.946 1.00 75.01 C ATOM 456 CH2 TRP A 31 7.053 5.071 -1.341 1.00 42.20 C ATOM 0 H TRP A 31 13.444 4.104 -5.286 1.00 42.21 H new ATOM 0 HA TRP A 31 10.894 5.276 -5.684 1.00 13.52 H new ATOM 0 HB2 TRP A 31 11.689 4.130 -3.607 1.00 3.31 H new ATOM 0 HB3 TRP A 31 12.813 5.445 -3.326 1.00 3.31 H new ATOM 0 HD1 TRP A 31 11.582 7.971 -2.938 1.00 32.04 H new ATOM 0 HE1 TRP A 31 9.396 8.536 -1.675 1.00 1.42 H new ATOM 0 HE3 TRP A 31 9.456 3.325 -3.003 1.00 41.33 H new ATOM 0 HZ2 TRP A 31 7.096 7.150 -0.843 1.00 5.24 H new ATOM 0 HZ3 TRP A 31 7.251 3.019 -1.950 1.00 75.01 H new ATOM 0 HH2 TRP A 31 6.086 4.910 -0.888 1.00 42.20 H new ATOM 467 N ASP A 32 11.340 7.626 -6.282 1.00 74.03 N ATOM 468 CA ASP A 32 11.523 9.041 -6.585 1.00 75.23 C ATOM 469 C ASP A 32 10.178 9.735 -6.772 1.00 71.44 C ATOM 470 O ASP A 32 9.886 10.732 -6.112 1.00 22.11 O ATOM 471 CB ASP A 32 12.376 9.208 -7.844 1.00 3.31 C ATOM 472 CG ASP A 32 12.870 10.630 -8.023 1.00 44.11 C ATOM 473 OD1 ASP A 32 12.587 11.471 -7.145 1.00 41.34 O ATOM 474 OD2 ASP A 32 13.539 10.901 -9.043 1.00 24.24 O1- ATOM 0 H ASP A 32 10.524 7.202 -6.723 1.00 74.03 H new ATOM 0 HA ASP A 32 12.037 9.504 -5.743 1.00 75.23 H new ATOM 0 HB2 ASP A 32 13.230 8.533 -7.793 1.00 3.31 H new ATOM 0 HB3 ASP A 32 11.792 8.917 -8.717 1.00 3.31 H new ATOM 479 N GLY A 33 9.362 9.202 -7.675 1.00 33.45 N ATOM 480 CA GLY A 33 8.058 9.783 -7.932 1.00 61.24 C ATOM 481 C GLY A 33 8.066 10.719 -9.125 1.00 25.24 C ATOM 482 O GLY A 33 7.027 10.963 -9.740 1.00 71.11 O ATOM 0 H GLY A 33 9.581 8.377 -8.234 1.00 33.45 H new ATOM 0 HA2 GLY A 33 7.336 8.985 -8.105 1.00 61.24 H new ATOM 0 HA3 GLY A 33 7.726 10.328 -7.048 1.00 61.24 H new ATOM 486 N THR A 34 9.241 11.245 -9.454 1.00 63.52 N ATOM 487 CA THR A 34 9.380 12.162 -10.580 1.00 13.13 C ATOM 488 C THR A 34 10.523 11.738 -11.496 1.00 62.52 C ATOM 489 O THR A 34 11.454 11.056 -11.068 1.00 61.05 O ATOM 490 CB THR A 34 9.627 13.605 -10.102 1.00 40.20 C ATOM 491 OG1 THR A 34 10.840 13.669 -9.343 1.00 44.04 O ATOM 492 CG2 THR A 34 8.465 14.102 -9.255 1.00 75.33 C ATOM 0 H THR A 34 10.111 11.052 -8.957 1.00 63.52 H new ATOM 0 HA THR A 34 8.442 12.127 -11.134 1.00 13.13 H new ATOM 0 HB THR A 34 9.714 14.245 -10.980 1.00 40.20 H new ATOM 0 HG1 THR A 34 10.991 14.590 -9.044 1.00 44.04 H new ATOM 0 HG21 THR A 34 8.663 15.123 -8.929 1.00 75.33 H new ATOM 0 HG22 THR A 34 7.549 14.080 -9.845 1.00 75.33 H new ATOM 0 HG23 THR A 34 8.349 13.459 -8.383 1.00 75.33 H new ATOM 500 N PHE A 35 10.445 12.147 -12.758 1.00 24.34 N ATOM 501 CA PHE A 35 11.474 11.810 -13.735 1.00 43.45 C ATOM 502 C PHE A 35 11.629 12.922 -14.768 1.00 21.20 C ATOM 503 O PHE A 35 10.765 13.789 -14.895 1.00 3.31 O ATOM 504 CB PHE A 35 11.130 10.493 -14.434 1.00 21.53 C ATOM 505 CG PHE A 35 11.630 9.279 -13.706 1.00 60.01 C ATOM 506 CD1 PHE A 35 12.979 9.125 -13.430 1.00 14.44 C ATOM 507 CD2 PHE A 35 10.750 8.289 -13.296 1.00 4.44 C ATOM 508 CE1 PHE A 35 13.442 8.009 -12.760 1.00 11.21 C ATOM 509 CE2 PHE A 35 11.207 7.171 -12.623 1.00 53.12 C ATOM 510 CZ PHE A 35 12.555 7.031 -12.357 1.00 30.32 C ATOM 0 H PHE A 35 9.681 12.712 -13.128 1.00 24.34 H new ATOM 0 HA PHE A 35 12.420 11.697 -13.205 1.00 43.45 H new ATOM 0 HB2 PHE A 35 10.048 10.421 -14.543 1.00 21.53 H new ATOM 0 HB3 PHE A 35 11.552 10.503 -15.439 1.00 21.53 H new ATOM 0 HD1 PHE A 35 13.678 9.887 -13.743 1.00 14.44 H new ATOM 0 HD2 PHE A 35 9.695 8.392 -13.505 1.00 4.44 H new ATOM 0 HE1 PHE A 35 14.496 7.902 -12.552 1.00 11.21 H new ATOM 0 HE2 PHE A 35 10.511 6.408 -12.306 1.00 53.12 H new ATOM 0 HZ PHE A 35 12.915 6.157 -11.834 1.00 30.32 H new