USER MOD reduce.3.24.130724 H: found=0, std=0, add=154, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 151 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 1 CYS N :NH3+ -106:sc= 0.073 (180deg=-0.138) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 22:sc= 0.282 USER MOD Single : A 12 GLN : amide:sc= -0.0555 K(o=-0.056,f=-1.2) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 1.513 -0.006 -0.022 1.00 32.23 N ATOM 2 CA CYS A 1 2.240 -0.056 -1.284 1.00 74.35 C ATOM 3 C CYS A 1 2.823 1.311 -1.631 1.00 74.31 C ATOM 4 O CYS A 1 2.394 2.344 -1.118 1.00 0.41 O ATOM 5 CB CYS A 1 1.317 -0.530 -2.410 1.00 0.45 C ATOM 6 SG CYS A 1 1.275 -2.338 -2.626 1.00 5.02 S ATOM 0 H1 CYS A 1 2.071 -0.476 0.719 1.00 32.23 H new ATOM 0 H2 CYS A 1 1.349 0.986 0.245 1.00 32.23 H new ATOM 0 H3 CYS A 1 0.600 -0.492 -0.128 1.00 32.23 H new ATOM 0 HA CYS A 1 3.061 -0.764 -1.174 1.00 74.35 H new ATOM 0 HB2 CYS A 1 0.306 -0.175 -2.210 1.00 0.45 H new ATOM 0 HB3 CYS A 1 1.637 -0.070 -3.345 1.00 0.45 H new ATOM 11 N PRO A 2 3.824 1.318 -2.523 1.00 60.45 N ATOM 12 CA PRO A 2 4.487 2.550 -2.960 1.00 0.13 C ATOM 13 C PRO A 2 3.581 3.422 -3.823 1.00 20.52 C ATOM 14 O PRO A 2 3.667 4.649 -3.787 1.00 14.25 O ATOM 15 CB PRO A 2 5.677 2.042 -3.777 1.00 44.32 C ATOM 16 CG PRO A 2 5.260 0.695 -4.257 1.00 3.10 C ATOM 17 CD PRO A 2 4.386 0.123 -3.176 1.00 33.12 C ATOM 0 HA PRO A 2 4.769 3.181 -2.118 1.00 0.13 H new ATOM 0 HB2 PRO A 2 5.898 2.708 -4.611 1.00 44.32 H new ATOM 0 HB3 PRO A 2 6.579 1.983 -3.168 1.00 44.32 H new ATOM 0 HG2 PRO A 2 4.718 0.767 -5.200 1.00 3.10 H new ATOM 0 HG3 PRO A 2 6.127 0.059 -4.436 1.00 3.10 H new ATOM 0 HD2 PRO A 2 3.604 -0.515 -3.587 1.00 33.12 H new ATOM 0 HD3 PRO A 2 4.959 -0.485 -2.476 1.00 33.12 H new ATOM 25 N ASP A 3 2.714 2.779 -4.598 1.00 13.45 N ATOM 26 CA ASP A 3 1.790 3.497 -5.469 1.00 63.51 C ATOM 27 C ASP A 3 1.018 4.556 -4.689 1.00 4.02 C ATOM 28 O ASP A 3 0.924 4.512 -3.462 1.00 54.50 O ATOM 29 CB ASP A 3 0.815 2.520 -6.129 1.00 24.24 C ATOM 30 CG ASP A 3 1.352 1.955 -7.429 1.00 44.42 C ATOM 31 OD1 ASP A 3 1.247 0.727 -7.632 1.00 10.42 O ATOM 32 OD2 ASP A 3 1.877 2.742 -8.245 1.00 22.32 O ATOM 0 H ASP A 3 2.632 1.763 -4.641 1.00 13.45 H new ATOM 0 HA ASP A 3 2.373 3.996 -6.243 1.00 63.51 H new ATOM 0 HB2 ASP A 3 0.604 1.702 -5.441 1.00 24.24 H new ATOM 0 HB3 ASP A 3 -0.130 3.028 -6.320 1.00 24.24 H new ATOM 37 N PRO A 4 0.454 5.532 -5.415 1.00 52.11 N ATOM 38 CA PRO A 4 -0.319 6.622 -4.812 1.00 32.22 C ATOM 39 C PRO A 4 -1.650 6.142 -4.242 1.00 3.22 C ATOM 40 O PRO A 4 -2.135 6.671 -3.241 1.00 64.32 O ATOM 41 CB PRO A 4 -0.553 7.581 -5.982 1.00 32.23 C ATOM 42 CG PRO A 4 -0.477 6.722 -7.197 1.00 21.14 C ATOM 43 CD PRO A 4 0.526 5.647 -6.881 1.00 61.14 C ATOM 0 HA PRO A 4 0.204 7.075 -3.970 1.00 32.22 H new ATOM 0 HB2 PRO A 4 -1.523 8.071 -5.904 1.00 32.23 H new ATOM 0 HB3 PRO A 4 0.201 8.368 -6.006 1.00 32.23 H new ATOM 0 HG2 PRO A 4 -1.450 6.291 -7.432 1.00 21.14 H new ATOM 0 HG3 PRO A 4 -0.167 7.302 -8.066 1.00 21.14 H new ATOM 0 HD2 PRO A 4 0.274 4.706 -7.371 1.00 61.14 H new ATOM 0 HD3 PRO A 4 1.527 5.921 -7.214 1.00 61.14 H new ATOM 51 N VAL A 5 -2.236 5.137 -4.885 1.00 1.13 N ATOM 52 CA VAL A 5 -3.510 4.585 -4.441 1.00 12.14 C ATOM 53 C VAL A 5 -3.430 4.113 -2.993 1.00 62.43 C ATOM 54 O VAL A 5 -2.382 4.213 -2.354 1.00 34.31 O ATOM 55 CB VAL A 5 -3.952 3.408 -5.330 1.00 31.53 C ATOM 56 CG1 VAL A 5 -4.001 3.830 -6.790 1.00 71.01 C ATOM 57 CG2 VAL A 5 -3.021 2.219 -5.141 1.00 13.32 C ATOM 0 H VAL A 5 -1.849 4.689 -5.715 1.00 1.13 H new ATOM 0 HA VAL A 5 -4.246 5.385 -4.519 1.00 12.14 H new ATOM 0 HB VAL A 5 -4.956 3.106 -5.030 1.00 31.53 H new ATOM 0 HG11 VAL A 5 -4.315 2.985 -7.403 1.00 71.01 H new ATOM 0 HG12 VAL A 5 -4.711 4.648 -6.909 1.00 71.01 H new ATOM 0 HG13 VAL A 5 -3.012 4.160 -7.107 1.00 71.01 H new ATOM 0 HG21 VAL A 5 -3.348 1.396 -5.777 1.00 13.32 H new ATOM 0 HG22 VAL A 5 -2.005 2.506 -5.412 1.00 13.32 H new ATOM 0 HG23 VAL A 5 -3.042 1.902 -4.098 1.00 13.32 H new ATOM 67 N TYR A 6 -4.542 3.597 -2.483 1.00 14.24 N ATOM 68 CA TYR A 6 -4.599 3.110 -1.109 1.00 40.53 C ATOM 69 C TYR A 6 -3.479 2.111 -0.839 1.00 62.41 C ATOM 70 O TYR A 6 -3.154 1.279 -1.687 1.00 45.24 O ATOM 71 CB TYR A 6 -5.956 2.461 -0.832 1.00 23.31 C ATOM 72 CG TYR A 6 -7.132 3.314 -1.247 1.00 53.55 C ATOM 73 CD1 TYR A 6 -7.783 3.094 -2.455 1.00 41.45 C ATOM 74 CD2 TYR A 6 -7.593 4.342 -0.433 1.00 62.42 C ATOM 75 CE1 TYR A 6 -8.858 3.872 -2.840 1.00 1.31 C ATOM 76 CE2 TYR A 6 -8.668 5.123 -0.809 1.00 0.53 C ATOM 77 CZ TYR A 6 -9.297 4.885 -2.013 1.00 0.21 C ATOM 78 OH TYR A 6 -10.367 5.663 -2.391 1.00 74.33 O ATOM 0 H TYR A 6 -5.417 3.505 -3.000 1.00 14.24 H new ATOM 0 HA TYR A 6 -4.469 3.962 -0.442 1.00 40.53 H new ATOM 0 HB2 TYR A 6 -6.007 1.507 -1.357 1.00 23.31 H new ATOM 0 HB3 TYR A 6 -6.034 2.243 0.233 1.00 23.31 H new ATOM 0 HD1 TYR A 6 -7.443 2.301 -3.104 1.00 41.45 H new ATOM 0 HD2 TYR A 6 -7.102 4.533 0.510 1.00 62.42 H new ATOM 0 HE1 TYR A 6 -9.352 3.688 -3.783 1.00 1.31 H new ATOM 0 HE2 TYR A 6 -9.014 5.916 -0.163 1.00 0.53 H new ATOM 0 HH TYR A 6 -10.549 6.330 -1.696 1.00 74.33 H new ATOM 88 N THR A 7 -2.891 2.197 0.350 1.00 34.04 N ATOM 89 CA THR A 7 -1.808 1.302 0.734 1.00 25.44 C ATOM 90 C THR A 7 -2.347 0.026 1.370 1.00 34.41 C ATOM 91 O THR A 7 -3.147 0.076 2.305 1.00 31.21 O ATOM 92 CB THR A 7 -0.839 1.982 1.720 1.00 41.41 C ATOM 93 OG1 THR A 7 -1.538 2.363 2.910 1.00 53.41 O ATOM 94 CG2 THR A 7 -0.197 3.209 1.088 1.00 34.41 C ATOM 0 H THR A 7 -3.148 2.879 1.064 1.00 34.04 H new ATOM 0 HA THR A 7 -1.269 1.050 -0.179 1.00 25.44 H new ATOM 0 HB THR A 7 -0.054 1.270 1.973 1.00 41.41 H new ATOM 0 HG1 THR A 7 -2.355 1.828 2.995 1.00 53.41 H new ATOM 0 HG21 THR A 7 0.483 3.673 1.803 1.00 34.41 H new ATOM 0 HG22 THR A 7 0.359 2.912 0.199 1.00 34.41 H new ATOM 0 HG23 THR A 7 -0.972 3.923 0.810 1.00 34.41 H new ATOM 102 N CYS A 8 -1.905 -1.118 0.858 1.00 53.12 N ATOM 103 CA CYS A 8 -2.344 -2.408 1.375 1.00 23.43 C ATOM 104 C CYS A 8 -1.218 -3.099 2.139 1.00 24.21 C ATOM 105 O CYS A 8 -0.055 -2.705 2.042 1.00 32.32 O ATOM 106 CB CYS A 8 -2.823 -3.304 0.231 1.00 20.12 C ATOM 107 SG CYS A 8 -4.123 -4.488 0.708 1.00 11.41 S ATOM 0 H CYS A 8 -1.242 -1.177 0.085 1.00 53.12 H new ATOM 0 HA CYS A 8 -3.172 -2.233 2.062 1.00 23.43 H new ATOM 0 HB2 CYS A 8 -3.198 -2.675 -0.576 1.00 20.12 H new ATOM 0 HB3 CYS A 8 -1.971 -3.856 -0.165 1.00 20.12 H new ATOM 112 N ARG A 9 -1.571 -4.131 2.898 1.00 72.30 N ATOM 113 CA ARG A 9 -0.591 -4.876 3.679 1.00 33.50 C ATOM 114 C ARG A 9 0.576 -5.324 2.803 1.00 14.43 C ATOM 115 O ARG A 9 0.478 -5.378 1.577 1.00 22.52 O ATOM 116 CB ARG A 9 -1.248 -6.094 4.333 1.00 2.30 C ATOM 117 CG ARG A 9 -1.865 -5.797 5.690 1.00 23.21 C ATOM 118 CD ARG A 9 -2.245 -7.076 6.421 1.00 44.34 C ATOM 119 NE ARG A 9 -3.560 -7.566 6.018 1.00 12.32 N ATOM 120 CZ ARG A 9 -4.284 -8.410 6.745 1.00 10.41 C ATOM 121 NH1 ARG A 9 -3.822 -8.855 7.906 1.00 54.44 N ATOM 122 NH2 ARG A 9 -5.473 -8.810 6.312 1.00 44.23 N ATOM 0 H ARG A 9 -2.529 -4.470 2.989 1.00 72.30 H new ATOM 0 HA ARG A 9 -0.207 -4.217 4.457 1.00 33.50 H new ATOM 0 HB2 ARG A 9 -2.021 -6.480 3.668 1.00 2.30 H new ATOM 0 HB3 ARG A 9 -0.503 -6.881 4.446 1.00 2.30 H new ATOM 0 HG2 ARG A 9 -1.160 -5.227 6.295 1.00 23.21 H new ATOM 0 HG3 ARG A 9 -2.750 -5.174 5.560 1.00 23.21 H new ATOM 0 HD2 ARG A 9 -1.496 -7.843 6.223 1.00 44.34 H new ATOM 0 HD3 ARG A 9 -2.239 -6.895 7.496 1.00 44.34 H new ATOM 0 HE ARG A 9 -3.944 -7.243 5.130 1.00 12.32 H new ATOM 0 HH11 ARG A 9 -2.909 -8.549 8.243 1.00 54.44 H new ATOM 0 HH12 ARG A 9 -4.380 -9.503 8.462 1.00 54.44 H new ATOM 0 HH21 ARG A 9 -5.832 -8.469 5.420 1.00 44.23 H new ATOM 0 HH22 ARG A 9 -6.028 -9.458 6.871 1.00 44.23 H new ATOM 136 N PRO A 10 1.707 -5.651 3.446 1.00 54.31 N ATOM 137 CA PRO A 10 2.914 -6.099 2.745 1.00 11.43 C ATOM 138 C PRO A 10 2.747 -7.484 2.130 1.00 11.04 C ATOM 139 O PRO A 10 3.068 -7.698 0.962 1.00 23.34 O ATOM 140 CB PRO A 10 3.974 -6.128 3.849 1.00 42.31 C ATOM 141 CG PRO A 10 3.204 -6.319 5.110 1.00 52.44 C ATOM 142 CD PRO A 10 1.894 -5.609 4.906 1.00 51.21 C ATOM 0 HA PRO A 10 3.166 -5.446 1.909 1.00 11.43 H new ATOM 0 HB2 PRO A 10 4.686 -6.939 3.693 1.00 42.31 H new ATOM 0 HB3 PRO A 10 4.547 -5.201 3.872 1.00 42.31 H new ATOM 0 HG2 PRO A 10 3.046 -7.378 5.315 1.00 52.44 H new ATOM 0 HG3 PRO A 10 3.743 -5.906 5.963 1.00 52.44 H new ATOM 0 HD2 PRO A 10 1.080 -6.110 5.430 1.00 51.21 H new ATOM 0 HD3 PRO A 10 1.930 -4.585 5.277 1.00 51.21 H new ATOM 150 N GLY A 11 2.241 -8.422 2.925 1.00 23.43 N ATOM 151 CA GLY A 11 2.040 -9.776 2.441 1.00 42.52 C ATOM 152 C GLY A 11 0.919 -9.867 1.424 1.00 2.15 C ATOM 153 O GLY A 11 1.004 -10.634 0.466 1.00 34.32 O ATOM 0 H GLY A 11 1.967 -8.269 3.895 1.00 23.43 H new ATOM 0 HA2 GLY A 11 2.964 -10.139 1.992 1.00 42.52 H new ATOM 0 HA3 GLY A 11 1.816 -10.430 3.283 1.00 42.52 H new ATOM 157 N GLN A 12 -0.133 -9.083 1.635 1.00 75.31 N ATOM 158 CA GLN A 12 -1.277 -9.082 0.730 1.00 41.40 C ATOM 159 C GLN A 12 -1.076 -8.077 -0.400 1.00 5.13 C ATOM 160 O GLN A 12 -0.502 -7.006 -0.198 1.00 43.03 O ATOM 161 CB GLN A 12 -2.560 -8.755 1.496 1.00 21.11 C ATOM 162 CG GLN A 12 -3.068 -9.906 2.350 1.00 54.35 C ATOM 163 CD GLN A 12 -4.055 -10.788 1.611 1.00 32.41 C ATOM 164 OE1 GLN A 12 -4.213 -10.681 0.395 1.00 45.35 O ATOM 165 NE2 GLN A 12 -4.727 -11.669 2.344 1.00 3.54 N ATOM 0 H GLN A 12 -0.217 -8.441 2.423 1.00 75.31 H new ATOM 0 HA GLN A 12 -1.365 -10.078 0.295 1.00 41.40 H new ATOM 0 HB2 GLN A 12 -2.381 -7.890 2.135 1.00 21.11 H new ATOM 0 HB3 GLN A 12 -3.336 -8.471 0.785 1.00 21.11 H new ATOM 0 HG2 GLN A 12 -2.223 -10.510 2.680 1.00 54.35 H new ATOM 0 HG3 GLN A 12 -3.543 -9.507 3.246 1.00 54.35 H new ATOM 0 HE21 GLN A 12 -4.565 -11.725 3.350 1.00 3.54 H new ATOM 0 HE22 GLN A 12 -5.404 -12.290 1.901 1.00 3.54 H new ATOM 174 N THR A 13 -1.551 -8.429 -1.590 1.00 71.12 N ATOM 175 CA THR A 13 -1.422 -7.559 -2.753 1.00 31.45 C ATOM 176 C THR A 13 -2.259 -6.296 -2.589 1.00 42.33 C ATOM 177 O THR A 13 -3.205 -6.263 -1.802 1.00 54.24 O ATOM 178 CB THR A 13 -1.850 -8.281 -4.044 1.00 63.24 C ATOM 179 OG1 THR A 13 -1.400 -9.641 -4.018 1.00 14.42 O ATOM 180 CG2 THR A 13 -1.284 -7.579 -5.269 1.00 41.34 C ATOM 0 H THR A 13 -2.029 -9.311 -1.774 1.00 71.12 H new ATOM 0 HA THR A 13 -0.369 -7.287 -2.830 1.00 31.45 H new ATOM 0 HB THR A 13 -2.938 -8.260 -4.102 1.00 63.24 H new ATOM 0 HG1 THR A 13 -1.678 -10.093 -4.842 1.00 14.42 H new ATOM 0 HG21 THR A 13 -1.599 -8.107 -6.169 1.00 41.34 H new ATOM 0 HG22 THR A 13 -1.651 -6.553 -5.302 1.00 41.34 H new ATOM 0 HG23 THR A 13 -0.195 -7.573 -5.215 1.00 41.34 H new ATOM 188 N CYS A 14 -1.905 -5.256 -3.338 1.00 23.51 N ATOM 189 CA CYS A 14 -2.623 -3.989 -3.277 1.00 30.32 C ATOM 190 C CYS A 14 -3.303 -3.685 -4.609 1.00 1.35 C ATOM 191 O CYS A 14 -2.643 -3.562 -5.640 1.00 73.22 O ATOM 192 CB CYS A 14 -1.666 -2.854 -2.909 1.00 0.22 C ATOM 193 SG CYS A 14 -0.172 -2.774 -3.948 1.00 70.32 S ATOM 0 H CYS A 14 -1.124 -5.267 -3.995 1.00 23.51 H new ATOM 0 HA CYS A 14 -3.391 -4.071 -2.508 1.00 30.32 H new ATOM 0 HB2 CYS A 14 -2.198 -1.906 -2.983 1.00 0.22 H new ATOM 0 HB3 CYS A 14 -1.365 -2.970 -1.868 1.00 0.22 H new ATOM 198 N ALA A 15 -4.626 -3.564 -4.577 1.00 10.30 N ATOM 199 CA ALA A 15 -5.395 -3.271 -5.780 1.00 73.20 C ATOM 200 C ALA A 15 -5.934 -1.845 -5.754 1.00 44.32 C ATOM 201 O ALA A 15 -6.024 -1.224 -4.695 1.00 21.54 O ATOM 202 CB ALA A 15 -6.537 -4.266 -5.931 1.00 41.42 C ATOM 0 H ALA A 15 -5.187 -3.664 -3.731 1.00 10.30 H new ATOM 0 HA ALA A 15 -4.730 -3.364 -6.638 1.00 73.20 H new ATOM 0 HB1 ALA A 15 -7.103 -4.036 -6.833 1.00 41.42 H new ATOM 0 HB2 ALA A 15 -6.133 -5.276 -6.004 1.00 41.42 H new ATOM 0 HB3 ALA A 15 -7.194 -4.200 -5.064 1.00 41.42 H new ATOM 208 N ARG A 16 -6.289 -1.330 -6.927 1.00 32.12 N ATOM 209 CA ARG A 16 -6.817 0.024 -7.038 1.00 42.52 C ATOM 210 C ARG A 16 -8.193 0.019 -7.697 1.00 12.31 C ATOM 211 O ARG A 16 -8.346 -0.421 -8.835 1.00 72.23 O ATOM 212 CB ARG A 16 -5.858 0.904 -7.843 1.00 23.41 C ATOM 213 CG ARG A 16 -5.429 0.286 -9.164 1.00 50.41 C ATOM 214 CD ARG A 16 -5.411 1.318 -10.281 1.00 5.20 C ATOM 215 NE ARG A 16 -4.506 0.938 -11.363 1.00 32.33 N ATOM 216 CZ ARG A 16 -4.354 1.645 -12.477 1.00 14.02 C ATOM 217 NH1 ARG A 16 -5.043 2.764 -12.655 1.00 30.04 N ATOM 218 NH2 ARG A 16 -3.512 1.234 -13.416 1.00 22.43 N ATOM 0 H ARG A 16 -6.220 -1.830 -7.813 1.00 32.12 H new ATOM 0 HA ARG A 16 -6.916 0.432 -6.032 1.00 42.52 H new ATOM 0 HB2 ARG A 16 -6.336 1.864 -8.039 1.00 23.41 H new ATOM 0 HB3 ARG A 16 -4.972 1.106 -7.241 1.00 23.41 H new ATOM 0 HG2 ARG A 16 -4.437 -0.153 -9.057 1.00 50.41 H new ATOM 0 HG3 ARG A 16 -6.110 -0.524 -9.426 1.00 50.41 H new ATOM 0 HD2 ARG A 16 -6.419 1.440 -10.678 1.00 5.20 H new ATOM 0 HD3 ARG A 16 -5.108 2.284 -9.877 1.00 5.20 H new ATOM 0 HE ARG A 16 -3.961 0.082 -11.257 1.00 32.33 H new ATOM 0 HH11 ARG A 16 -5.691 3.084 -11.935 1.00 30.04 H new ATOM 0 HH12 ARG A 16 -4.924 3.305 -13.511 1.00 30.04 H new ATOM 0 HH21 ARG A 16 -2.980 0.374 -13.283 1.00 22.43 H new ATOM 0 HH22 ARG A 16 -3.396 1.778 -14.271 1.00 22.43 H new ATOM 232 N GLY A 17 -9.193 0.512 -6.972 1.00 2.14 N ATOM 233 CA GLY A 17 -10.543 0.554 -7.501 1.00 51.44 C ATOM 234 C GLY A 17 -11.207 -0.808 -7.507 1.00 22.44 C ATOM 235 O GLY A 17 -11.202 -1.506 -8.522 1.00 1.11 O ATOM 0 H GLY A 17 -9.091 0.883 -6.027 1.00 2.14 H new ATOM 0 HA2 GLY A 17 -11.142 1.244 -6.906 1.00 51.44 H new ATOM 0 HA3 GLY A 17 -10.519 0.948 -8.517 1.00 51.44 H new ATOM 239 N LEU A 18 -11.778 -1.191 -6.370 1.00 12.41 N ATOM 240 CA LEU A 18 -12.448 -2.481 -6.246 1.00 50.33 C ATOM 241 C LEU A 18 -13.837 -2.317 -5.637 1.00 41.03 C ATOM 242 O LEU A 18 -14.016 -2.456 -4.427 1.00 20.41 O ATOM 243 CB LEU A 18 -11.611 -3.432 -5.389 1.00 15.24 C ATOM 244 CG LEU A 18 -10.595 -4.294 -6.139 1.00 14.14 C ATOM 245 CD1 LEU A 18 -9.583 -4.888 -5.172 1.00 30.41 C ATOM 246 CD2 LEU A 18 -11.301 -5.394 -6.918 1.00 14.03 C ATOM 0 H LEU A 18 -11.790 -0.626 -5.521 1.00 12.41 H new ATOM 0 HA LEU A 18 -12.558 -2.904 -7.245 1.00 50.33 H new ATOM 0 HB2 LEU A 18 -11.077 -2.843 -4.644 1.00 15.24 H new ATOM 0 HB3 LEU A 18 -12.288 -4.092 -4.848 1.00 15.24 H new ATOM 0 HG LEU A 18 -10.061 -3.660 -6.847 1.00 14.14 H new ATOM 0 HD11 LEU A 18 -8.868 -5.498 -5.723 1.00 30.41 H new ATOM 0 HD12 LEU A 18 -9.055 -4.084 -4.659 1.00 30.41 H new ATOM 0 HD13 LEU A 18 -10.100 -5.508 -4.439 1.00 30.41 H new ATOM 0 HD21 LEU A 18 -10.563 -5.998 -7.446 1.00 14.03 H new ATOM 0 HD22 LEU A 18 -11.861 -6.026 -6.229 1.00 14.03 H new ATOM 0 HD23 LEU A 18 -11.986 -4.947 -7.639 1.00 14.03 H new ATOM 258 N HIS A 19 -14.818 -2.022 -6.484 1.00 60.24 N ATOM 259 CA HIS A 19 -16.192 -1.842 -6.030 1.00 32.41 C ATOM 260 C HIS A 19 -16.261 -0.820 -4.899 1.00 72.34 C ATOM 261 O HIS A 19 -17.011 -0.992 -3.939 1.00 2.20 O ATOM 262 CB HIS A 19 -16.776 -3.176 -5.563 1.00 71.35 C ATOM 263 CG HIS A 19 -16.539 -4.302 -6.522 1.00 61.15 C ATOM 264 ND1 HIS A 19 -17.384 -4.585 -7.574 1.00 73.34 N ATOM 265 CD2 HIS A 19 -15.543 -5.217 -6.585 1.00 51.32 C ATOM 266 CE1 HIS A 19 -16.920 -5.627 -8.242 1.00 4.54 C ATOM 267 NE2 HIS A 19 -15.803 -6.028 -7.662 1.00 62.30 N ATOM 0 H HIS A 19 -14.687 -1.903 -7.488 1.00 60.24 H new ATOM 0 HA HIS A 19 -16.780 -1.470 -6.869 1.00 32.41 H new ATOM 0 HB2 HIS A 19 -16.342 -3.435 -4.597 1.00 71.35 H new ATOM 0 HB3 HIS A 19 -17.849 -3.060 -5.410 1.00 71.35 H new ATOM 0 HD2 HIS A 19 -14.701 -5.295 -5.913 1.00 51.32 H new ATOM 0 HE1 HIS A 19 -17.376 -6.074 -9.113 1.00 4.54 H new ATOM 0 HE2 HIS A 19 -15.227 -6.813 -7.965 1.00 62.30 H new ATOM 275 N GLY A 20 -15.473 0.244 -5.021 1.00 21.43 N ATOM 276 CA GLY A 20 -15.459 1.277 -4.002 1.00 33.23 C ATOM 277 C GLY A 20 -14.843 0.801 -2.701 1.00 62.44 C ATOM 278 O GLY A 20 -15.092 1.375 -1.641 1.00 73.31 O ATOM 0 H GLY A 20 -14.844 0.409 -5.807 1.00 21.43 H new ATOM 0 HA2 GLY A 20 -14.902 2.138 -4.370 1.00 33.23 H new ATOM 0 HA3 GLY A 20 -16.479 1.613 -3.816 1.00 33.23 H new ATOM 282 N TYR A 21 -14.037 -0.252 -2.781 1.00 60.34 N ATOM 283 CA TYR A 21 -13.386 -0.808 -1.601 1.00 34.31 C ATOM 284 C TYR A 21 -11.872 -0.641 -1.684 1.00 32.12 C ATOM 285 O TYR A 21 -11.288 -0.702 -2.765 1.00 24.04 O ATOM 286 CB TYR A 21 -13.740 -2.289 -1.448 1.00 4.33 C ATOM 287 CG TYR A 21 -13.722 -2.770 -0.015 1.00 30.24 C ATOM 288 CD1 TYR A 21 -14.648 -2.299 0.909 1.00 45.25 C ATOM 289 CD2 TYR A 21 -12.780 -3.696 0.417 1.00 43.52 C ATOM 290 CE1 TYR A 21 -14.635 -2.735 2.219 1.00 30.32 C ATOM 291 CE2 TYR A 21 -12.761 -4.139 1.725 1.00 3.30 C ATOM 292 CZ TYR A 21 -13.690 -3.656 2.622 1.00 11.44 C ATOM 293 OH TYR A 21 -13.673 -4.093 3.927 1.00 75.51 O ATOM 0 H TYR A 21 -13.819 -0.738 -3.651 1.00 60.34 H new ATOM 0 HA TYR A 21 -13.746 -0.263 -0.728 1.00 34.31 H new ATOM 0 HB2 TYR A 21 -14.731 -2.463 -1.868 1.00 4.33 H new ATOM 0 HB3 TYR A 21 -13.037 -2.884 -2.031 1.00 4.33 H new ATOM 0 HD1 TYR A 21 -15.390 -1.580 0.597 1.00 45.25 H new ATOM 0 HD2 TYR A 21 -12.050 -4.076 -0.282 1.00 43.52 H new ATOM 0 HE1 TYR A 21 -15.360 -2.357 2.924 1.00 30.32 H new ATOM 0 HE2 TYR A 21 -12.022 -4.860 2.043 1.00 3.30 H new ATOM 0 HH TYR A 21 -12.947 -4.740 4.046 1.00 75.51 H new ATOM 303 N GLY A 22 -11.243 -0.430 -0.532 1.00 25.22 N ATOM 304 CA GLY A 22 -9.802 -0.258 -0.494 1.00 51.14 C ATOM 305 C GLY A 22 -9.164 -0.967 0.684 1.00 43.25 C ATOM 306 O GLY A 22 -9.854 -1.586 1.494 1.00 51.40 O ATOM 0 H GLY A 22 -11.705 -0.375 0.376 1.00 25.22 H new ATOM 0 HA2 GLY A 22 -9.369 -0.637 -1.420 1.00 51.14 H new ATOM 0 HA3 GLY A 22 -9.567 0.805 -0.445 1.00 51.14 H new ATOM 310 N CYS A 23 -7.841 -0.879 0.779 1.00 72.00 N ATOM 311 CA CYS A 23 -7.108 -1.519 1.865 1.00 53.32 C ATOM 312 C CYS A 23 -6.902 -0.551 3.026 1.00 2.51 C ATOM 313 O CYS A 23 -7.185 -0.879 4.178 1.00 0.13 O ATOM 314 CB CYS A 23 -5.755 -2.028 1.364 1.00 12.12 C ATOM 315 SG CYS A 23 -5.869 -3.444 0.224 1.00 32.22 S ATOM 0 H CYS A 23 -7.255 -0.371 0.117 1.00 72.00 H new ATOM 0 HA CYS A 23 -7.698 -2.364 2.220 1.00 53.32 H new ATOM 0 HB2 CYS A 23 -5.235 -1.212 0.862 1.00 12.12 H new ATOM 0 HB3 CYS A 23 -5.146 -2.314 2.222 1.00 12.12 H new TER 320 CYS A 23