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+ -128:sc= -0.133 (180deg=-0.394) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 20:sc= 0.411! USER MOD Single : A 12 GLN : amide:sc= -0.109 K(o=-0.11,f=-2.1!) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0.0134 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 1.592 -0.363 -0.037 1.00 22.53 N ATOM 2 CA CYS A 1 2.281 -0.380 -1.322 1.00 34.14 C ATOM 3 C CYS A 1 2.862 0.993 -1.645 1.00 52.32 C ATOM 4 O CYS A 1 2.455 2.014 -1.089 1.00 60.33 O ATOM 5 CB CYS A 1 1.322 -0.815 -2.432 1.00 0.11 C ATOM 6 SG CYS A 1 1.286 -2.613 -2.721 1.00 72.10 S ATOM 0 H1 CYS A 1 1.948 -1.138 0.558 1.00 22.53 H new ATOM 0 H2 CYS A 1 1.765 0.546 0.438 1.00 22.53 H new ATOM 0 H3 CYS A 1 0.570 -0.485 -0.189 1.00 22.53 H new ATOM 0 HA CYS A 1 3.101 -1.096 -1.258 1.00 34.14 H new ATOM 0 HB2 CYS A 1 0.316 -0.478 -2.181 1.00 0.11 H new ATOM 0 HB3 CYS A 1 1.604 -0.314 -3.358 1.00 0.11 H new ATOM 11 N PRO A 2 3.836 1.021 -2.566 1.00 42.24 N ATOM 12 CA PRO A 2 4.494 2.262 -2.986 1.00 12.42 C ATOM 13 C PRO A 2 3.568 3.164 -3.796 1.00 21.24 C ATOM 14 O PRO A 2 3.662 4.389 -3.725 1.00 53.40 O ATOM 15 CB PRO A 2 5.656 1.773 -3.853 1.00 22.40 C ATOM 16 CG PRO A 2 5.217 0.442 -4.359 1.00 54.35 C ATOM 17 CD PRO A 2 4.371 -0.157 -3.270 1.00 52.20 C ATOM 0 HA PRO A 2 4.805 2.866 -2.134 1.00 12.42 H new ATOM 0 HB2 PRO A 2 5.855 2.462 -4.673 1.00 22.40 H new ATOM 0 HB3 PRO A 2 6.576 1.693 -3.274 1.00 22.40 H new ATOM 0 HG2 PRO A 2 4.648 0.544 -5.283 1.00 54.35 H new ATOM 0 HG3 PRO A 2 6.074 -0.193 -4.581 1.00 54.35 H new ATOM 0 HD2 PRO A 2 3.573 -0.778 -3.677 1.00 52.20 H new ATOM 0 HD3 PRO A 2 4.960 -0.789 -2.605 1.00 52.20 H new ATOM 25 N ASP A 3 2.675 2.550 -4.564 1.00 20.44 N ATOM 26 CA ASP A 3 1.731 3.297 -5.386 1.00 13.11 C ATOM 27 C ASP A 3 0.988 4.337 -4.552 1.00 65.22 C ATOM 28 O ASP A 3 0.929 4.257 -3.325 1.00 2.10 O ATOM 29 CB ASP A 3 0.731 2.346 -6.045 1.00 60.50 C ATOM 30 CG ASP A 3 1.227 1.815 -7.376 1.00 3.42 C ATOM 31 OD1 ASP A 3 0.391 1.601 -8.279 1.00 22.14 O ATOM 32 OD2 ASP A 3 2.452 1.616 -7.515 1.00 30.31 O ATOM 0 H ASP A 3 2.585 1.536 -4.634 1.00 20.44 H new ATOM 0 HA ASP A 3 2.294 3.814 -6.162 1.00 13.11 H new ATOM 0 HB2 ASP A 3 0.533 1.510 -5.374 1.00 60.50 H new ATOM 0 HB3 ASP A 3 -0.216 2.865 -6.194 1.00 60.50 H new ATOM 37 N PRO A 4 0.409 5.337 -5.232 1.00 40.23 N ATOM 38 CA PRO A 4 -0.339 6.412 -4.574 1.00 53.43 C ATOM 39 C PRO A 4 -1.656 5.923 -3.980 1.00 44.01 C ATOM 40 O PRO A 4 -2.108 6.424 -2.950 1.00 65.51 O ATOM 41 CB PRO A 4 -0.601 7.407 -5.708 1.00 14.22 C ATOM 42 CG PRO A 4 -0.566 6.585 -6.949 1.00 61.34 C ATOM 43 CD PRO A 4 0.439 5.495 -6.696 1.00 3.40 C ATOM 0 HA PRO A 4 0.211 6.836 -3.734 1.00 53.43 H new ATOM 0 HB2 PRO A 4 -1.566 7.900 -5.587 1.00 14.22 H new ATOM 0 HB3 PRO A 4 0.157 8.190 -5.730 1.00 14.22 H new ATOM 0 HG2 PRO A 4 -1.548 6.167 -7.168 1.00 61.34 H new ATOM 0 HG3 PRO A 4 -0.278 7.189 -7.809 1.00 61.34 H new ATOM 0 HD2 PRO A 4 0.166 4.571 -7.206 1.00 3.40 H new ATOM 0 HD3 PRO A 4 1.432 5.773 -7.050 1.00 3.40 H new ATOM 51 N VAL A 5 -2.267 4.941 -4.636 1.00 1.34 N ATOM 52 CA VAL A 5 -3.531 4.383 -4.171 1.00 50.00 C ATOM 53 C VAL A 5 -3.411 3.864 -2.743 1.00 24.23 C ATOM 54 O VAL A 5 -2.344 3.937 -2.132 1.00 63.45 O ATOM 55 CB VAL A 5 -4.008 3.237 -5.084 1.00 2.45 C ATOM 56 CG1 VAL A 5 -4.098 3.707 -6.528 1.00 25.14 C ATOM 57 CG2 VAL A 5 -3.080 2.038 -4.961 1.00 33.02 C ATOM 0 H VAL A 5 -1.907 4.516 -5.491 1.00 1.34 H new ATOM 0 HA VAL A 5 -4.263 5.190 -4.200 1.00 50.00 H new ATOM 0 HB VAL A 5 -5.004 2.931 -4.765 1.00 2.45 H new ATOM 0 HG11 VAL A 5 -4.436 2.884 -7.158 1.00 25.14 H new ATOM 0 HG12 VAL A 5 -4.806 4.533 -6.598 1.00 25.14 H new ATOM 0 HG13 VAL A 5 -3.116 4.041 -6.864 1.00 25.14 H new ATOM 0 HG21 VAL A 5 -3.431 1.238 -5.612 1.00 33.02 H new ATOM 0 HG22 VAL A 5 -2.071 2.327 -5.254 1.00 33.02 H new ATOM 0 HG23 VAL A 5 -3.072 1.688 -3.929 1.00 33.02 H new ATOM 67 N TYR A 6 -4.511 3.339 -2.215 1.00 50.31 N ATOM 68 CA TYR A 6 -4.530 2.809 -0.857 1.00 42.01 C ATOM 69 C TYR A 6 -3.409 1.794 -0.653 1.00 73.11 C ATOM 70 O TYR A 6 -3.177 0.928 -1.498 1.00 10.41 O ATOM 71 CB TYR A 6 -5.882 2.159 -0.559 1.00 52.35 C ATOM 72 CG TYR A 6 -7.065 3.033 -0.912 1.00 45.31 C ATOM 73 CD1 TYR A 6 -7.494 4.036 -0.051 1.00 25.22 C ATOM 74 CD2 TYR A 6 -7.753 2.856 -2.106 1.00 12.24 C ATOM 75 CE1 TYR A 6 -8.574 4.836 -0.368 1.00 43.43 C ATOM 76 CE2 TYR A 6 -8.833 3.653 -2.432 1.00 34.00 C ATOM 77 CZ TYR A 6 -9.240 4.641 -1.560 1.00 40.51 C ATOM 78 OH TYR A 6 -10.316 5.436 -1.881 1.00 15.30 O ATOM 0 H TYR A 6 -5.402 3.269 -2.707 1.00 50.31 H new ATOM 0 HA TYR A 6 -4.374 3.639 -0.168 1.00 42.01 H new ATOM 0 HB2 TYR A 6 -5.955 1.222 -1.112 1.00 52.35 H new ATOM 0 HB3 TYR A 6 -5.930 1.908 0.501 1.00 52.35 H new ATOM 0 HD1 TYR A 6 -6.974 4.193 0.882 1.00 25.22 H new ATOM 0 HD2 TYR A 6 -7.438 2.082 -2.791 1.00 12.24 H new ATOM 0 HE1 TYR A 6 -8.895 5.610 0.313 1.00 43.43 H new ATOM 0 HE2 TYR A 6 -9.356 3.503 -3.365 1.00 34.00 H new ATOM 0 HH TYR A 6 -10.671 5.169 -2.755 1.00 15.30 H new ATOM 88 N THR A 7 -2.717 1.906 0.476 1.00 24.31 N ATOM 89 CA THR A 7 -1.620 1.000 0.793 1.00 30.50 C ATOM 90 C THR A 7 -2.135 -0.283 1.437 1.00 0.40 C ATOM 91 O THR A 7 -2.900 -0.241 2.401 1.00 23.53 O ATOM 92 CB THR A 7 -0.600 1.661 1.738 1.00 4.32 C ATOM 93 OG1 THR A 7 -1.169 1.817 3.043 1.00 72.22 O ATOM 94 CG2 THR A 7 -0.167 3.018 1.203 1.00 11.12 C ATOM 0 H THR A 7 -2.897 2.615 1.186 1.00 24.31 H new ATOM 0 HA THR A 7 -1.128 0.759 -0.149 1.00 30.50 H new ATOM 0 HB THR A 7 0.276 1.015 1.799 1.00 4.32 H new ATOM 0 HG1 THR A 7 -1.926 1.203 3.145 1.00 72.22 H new ATOM 0 HG21 THR A 7 0.554 3.466 1.887 1.00 11.12 H new ATOM 0 HG22 THR A 7 0.293 2.893 0.223 1.00 11.12 H new ATOM 0 HG23 THR A 7 -1.037 3.669 1.115 1.00 11.12 H new ATOM 102 N CYS A 8 -1.711 -1.421 0.899 1.00 61.21 N ATOM 103 CA CYS A 8 -2.129 -2.717 1.421 1.00 3.40 C ATOM 104 C CYS A 8 -0.969 -3.422 2.118 1.00 1.24 C ATOM 105 O CYS A 8 0.189 -3.032 1.967 1.00 61.31 O ATOM 106 CB CYS A 8 -2.669 -3.595 0.291 1.00 61.20 C ATOM 107 SG CYS A 8 -3.948 -4.781 0.817 1.00 3.05 S ATOM 0 H CYS A 8 -1.078 -1.472 0.101 1.00 61.21 H new ATOM 0 HA CYS A 8 -2.921 -2.549 2.151 1.00 3.40 H new ATOM 0 HB2 CYS A 8 -3.082 -2.953 -0.488 1.00 61.20 H new ATOM 0 HB3 CYS A 8 -1.840 -4.145 -0.155 1.00 61.20 H new ATOM 112 N ARG A 9 -1.289 -4.461 2.882 1.00 21.13 N ATOM 113 CA ARG A 9 -0.275 -5.220 3.604 1.00 64.23 C ATOM 114 C ARG A 9 0.844 -5.663 2.664 1.00 13.34 C ATOM 115 O ARG A 9 0.683 -5.703 1.444 1.00 25.04 O ATOM 116 CB ARG A 9 -0.904 -6.442 4.276 1.00 5.22 C ATOM 117 CG ARG A 9 -1.450 -6.158 5.666 1.00 63.20 C ATOM 118 CD ARG A 9 -2.709 -5.308 5.607 1.00 41.42 C ATOM 119 NE ARG A 9 -3.519 -5.444 6.814 1.00 3.14 N ATOM 120 CZ ARG A 9 -4.434 -4.557 7.190 1.00 45.12 C ATOM 121 NH1 ARG A 9 -4.654 -3.475 6.455 1.00 22.41 N ATOM 122 NH2 ARG A 9 -5.131 -4.751 8.302 1.00 25.11 N ATOM 0 H ARG A 9 -2.243 -4.797 3.017 1.00 21.13 H new ATOM 0 HA ARG A 9 0.151 -4.572 4.370 1.00 64.23 H new ATOM 0 HB2 ARG A 9 -1.712 -6.817 3.647 1.00 5.22 H new ATOM 0 HB3 ARG A 9 -0.158 -7.234 4.342 1.00 5.22 H new ATOM 0 HG2 ARG A 9 -1.668 -7.099 6.172 1.00 63.20 H new ATOM 0 HG3 ARG A 9 -0.692 -5.646 6.258 1.00 63.20 H new ATOM 0 HD2 ARG A 9 -2.434 -4.262 5.471 1.00 41.42 H new ATOM 0 HD3 ARG A 9 -3.301 -5.597 4.739 1.00 41.42 H new ATOM 0 HE ARG A 9 -3.374 -6.265 7.401 1.00 3.14 H new ATOM 0 HH11 ARG A 9 -4.120 -3.323 5.599 1.00 22.41 H new ATOM 0 HH12 ARG A 9 -5.357 -2.795 6.746 1.00 22.41 H new ATOM 0 HH21 ARG A 9 -4.965 -5.582 8.870 1.00 25.11 H new ATOM 0 HH22 ARG A 9 -5.833 -4.069 8.589 1.00 25.11 H new ATOM 136 N PRO A 10 2.004 -6.002 3.245 1.00 64.24 N ATOM 137 CA PRO A 10 3.172 -6.448 2.478 1.00 11.31 C ATOM 138 C PRO A 10 2.966 -7.825 1.857 1.00 25.11 C ATOM 139 O PRO A 10 3.290 -8.045 0.691 1.00 72.42 O ATOM 140 CB PRO A 10 4.287 -6.494 3.526 1.00 61.24 C ATOM 141 CG PRO A 10 3.581 -6.696 4.822 1.00 61.12 C ATOM 142 CD PRO A 10 2.266 -5.978 4.693 1.00 2.04 C ATOM 0 HA PRO A 10 3.385 -5.787 1.638 1.00 11.31 H new ATOM 0 HB2 PRO A 10 4.986 -7.306 3.325 1.00 61.24 H new ATOM 0 HB3 PRO A 10 4.865 -5.570 3.530 1.00 61.24 H new ATOM 0 HG2 PRO A 10 3.429 -7.757 5.022 1.00 61.12 H new ATOM 0 HG3 PRO A 10 4.165 -6.296 5.651 1.00 61.12 H new ATOM 0 HD2 PRO A 10 1.477 -6.481 5.252 1.00 2.04 H new ATOM 0 HD3 PRO A 10 2.326 -4.958 5.074 1.00 2.04 H new ATOM 150 N GLY A 11 2.426 -8.750 2.645 1.00 60.01 N ATOM 151 CA GLY A 11 2.187 -10.095 2.154 1.00 14.41 C ATOM 152 C GLY A 11 1.006 -10.164 1.206 1.00 32.12 C ATOM 153 O GLY A 11 1.013 -10.942 0.253 1.00 72.31 O ATOM 0 H GLY A 11 2.150 -8.592 3.614 1.00 60.01 H new ATOM 0 HA2 GLY A 11 3.080 -10.457 1.644 1.00 14.41 H new ATOM 0 HA3 GLY A 11 2.011 -10.761 2.999 1.00 14.41 H new ATOM 157 N GLN A 12 -0.011 -9.350 1.470 1.00 52.25 N ATOM 158 CA GLN A 12 -1.205 -9.325 0.633 1.00 13.32 C ATOM 159 C GLN A 12 -1.060 -8.306 -0.493 1.00 21.41 C ATOM 160 O GLN A 12 -0.526 -7.215 -0.293 1.00 13.43 O ATOM 161 CB GLN A 12 -2.438 -8.997 1.477 1.00 11.33 C ATOM 162 CG GLN A 12 -2.843 -10.116 2.423 1.00 2.34 C ATOM 163 CD GLN A 12 -4.299 -10.032 2.837 1.00 70.44 C ATOM 164 OE1 GLN A 12 -5.084 -9.293 2.242 1.00 3.31 O ATOM 165 NE2 GLN A 12 -4.669 -10.793 3.860 1.00 5.15 N ATOM 0 H GLN A 12 -0.032 -8.700 2.256 1.00 52.25 H new ATOM 0 HA GLN A 12 -1.328 -10.313 0.190 1.00 13.32 H new ATOM 0 HB2 GLN A 12 -2.242 -8.095 2.057 1.00 11.33 H new ATOM 0 HB3 GLN A 12 -3.273 -8.773 0.813 1.00 11.33 H new ATOM 0 HG2 GLN A 12 -2.661 -11.077 1.942 1.00 2.34 H new ATOM 0 HG3 GLN A 12 -2.214 -10.080 3.312 1.00 2.34 H new ATOM 0 HE21 GLN A 12 -3.985 -11.391 4.324 1.00 5.15 H new ATOM 0 HE22 GLN A 12 -5.637 -10.780 4.182 1.00 5.15 H new ATOM 174 N THR A 13 -1.538 -8.671 -1.679 1.00 2.51 N ATOM 175 CA THR A 13 -1.460 -7.790 -2.837 1.00 43.25 C ATOM 176 C THR A 13 -2.286 -6.526 -2.624 1.00 63.54 C ATOM 177 O THR A 13 -3.208 -6.506 -1.809 1.00 55.32 O ATOM 178 CB THR A 13 -1.947 -8.498 -4.116 1.00 24.44 C ATOM 179 OG1 THR A 13 -1.531 -9.868 -4.105 1.00 25.51 O ATOM 180 CG2 THR A 13 -1.403 -7.808 -5.357 1.00 55.25 C ATOM 0 H THR A 13 -1.983 -9.570 -1.862 1.00 2.51 H new ATOM 0 HA THR A 13 -0.411 -7.519 -2.957 1.00 43.25 H new ATOM 0 HB THR A 13 -3.036 -8.449 -4.140 1.00 24.44 H new ATOM 0 HG1 THR A 13 -1.846 -10.312 -4.920 1.00 25.51 H new ATOM 0 HG21 THR A 13 -1.760 -8.326 -6.247 1.00 55.25 H new ATOM 0 HG22 THR A 13 -1.745 -6.773 -5.377 1.00 55.25 H new ATOM 0 HG23 THR A 13 -0.313 -7.830 -5.337 1.00 55.25 H new ATOM 188 N CYS A 14 -1.950 -5.474 -3.362 1.00 45.24 N ATOM 189 CA CYS A 14 -2.660 -4.205 -3.255 1.00 32.51 C ATOM 190 C CYS A 14 -3.389 -3.878 -4.555 1.00 62.32 C ATOM 191 O CYS A 14 -2.772 -3.775 -5.615 1.00 73.22 O ATOM 192 CB CYS A 14 -1.686 -3.079 -2.906 1.00 43.22 C ATOM 193 SG CYS A 14 -0.242 -2.975 -4.013 1.00 33.12 S ATOM 0 H CYS A 14 -1.189 -5.475 -4.042 1.00 45.24 H new ATOM 0 HA CYS A 14 -3.398 -4.297 -2.458 1.00 32.51 H new ATOM 0 HB2 CYS A 14 -2.220 -2.129 -2.933 1.00 43.22 H new ATOM 0 HB3 CYS A 14 -1.337 -3.219 -1.883 1.00 43.22 H new ATOM 198 N ALA A 15 -4.705 -3.716 -4.465 1.00 22.11 N ATOM 199 CA ALA A 15 -5.517 -3.398 -5.633 1.00 33.54 C ATOM 200 C ALA A 15 -6.015 -1.958 -5.580 1.00 21.03 C ATOM 201 O ALA A 15 -6.043 -1.340 -4.516 1.00 10.35 O ATOM 202 CB ALA A 15 -6.691 -4.361 -5.737 1.00 11.05 C ATOM 0 H ALA A 15 -5.231 -3.800 -3.595 1.00 22.11 H new ATOM 0 HA ALA A 15 -4.892 -3.506 -6.520 1.00 33.54 H new ATOM 0 HB1 ALA A 15 -7.289 -4.112 -6.614 1.00 11.05 H new ATOM 0 HB2 ALA A 15 -6.318 -5.381 -5.830 1.00 11.05 H new ATOM 0 HB3 ALA A 15 -7.308 -4.281 -4.842 1.00 11.05 H new ATOM 208 N ARG A 16 -6.406 -1.429 -6.735 1.00 30.34 N ATOM 209 CA ARG A 16 -6.901 -0.060 -6.820 1.00 22.55 C ATOM 210 C ARG A 16 -8.260 -0.016 -7.511 1.00 14.33 C ATOM 211 O ARG A 16 -8.458 -0.636 -8.554 1.00 74.34 O ATOM 212 CB ARG A 16 -5.903 0.819 -7.576 1.00 32.04 C ATOM 213 CG ARG A 16 -5.860 0.545 -9.070 1.00 20.21 C ATOM 214 CD ARG A 16 -6.756 1.504 -9.838 1.00 64.34 C ATOM 215 NE ARG A 16 -6.095 2.780 -10.098 1.00 14.31 N ATOM 216 CZ ARG A 16 -5.110 2.933 -10.975 1.00 61.03 C ATOM 217 NH1 ARG A 16 -4.673 1.894 -11.674 1.00 51.31 N ATOM 218 NH2 ARG A 16 -4.559 4.127 -11.156 1.00 34.24 N ATOM 0 H ARG A 16 -6.390 -1.928 -7.625 1.00 30.34 H new ATOM 0 HA ARG A 16 -7.016 0.323 -5.806 1.00 22.55 H new ATOM 0 HB2 ARG A 16 -6.159 1.866 -7.414 1.00 32.04 H new ATOM 0 HB3 ARG A 16 -4.908 0.666 -7.158 1.00 32.04 H new ATOM 0 HG2 ARG A 16 -4.835 0.637 -9.429 1.00 20.21 H new ATOM 0 HG3 ARG A 16 -6.174 -0.481 -9.262 1.00 20.21 H new ATOM 0 HD2 ARG A 16 -7.049 1.048 -10.784 1.00 64.34 H new ATOM 0 HD3 ARG A 16 -7.671 1.678 -9.271 1.00 64.34 H new ATOM 0 HE ARG A 16 -6.407 3.599 -9.577 1.00 14.31 H new ATOM 0 HH11 ARG A 16 -5.094 0.975 -11.538 1.00 51.31 H new ATOM 0 HH12 ARG A 16 -3.916 2.014 -12.347 1.00 51.31 H new ATOM 0 HH21 ARG A 16 -4.892 4.929 -10.621 1.00 34.24 H new ATOM 0 HH22 ARG A 16 -3.802 4.243 -11.830 1.00 34.24 H new ATOM 232 N GLY A 17 -9.195 0.723 -6.920 1.00 50.01 N ATOM 233 CA GLY A 17 -10.524 0.834 -7.492 1.00 40.54 C ATOM 234 C GLY A 17 -11.192 -0.514 -7.674 1.00 62.05 C ATOM 235 O GLY A 17 -11.199 -1.068 -8.775 1.00 34.04 O ATOM 0 H GLY A 17 -9.055 1.246 -6.056 1.00 50.01 H new ATOM 0 HA2 GLY A 17 -11.143 1.458 -6.847 1.00 40.54 H new ATOM 0 HA3 GLY A 17 -10.460 1.337 -8.457 1.00 40.54 H new ATOM 239 N LEU A 18 -11.753 -1.045 -6.594 1.00 24.32 N ATOM 240 CA LEU A 18 -12.425 -2.339 -6.638 1.00 71.24 C ATOM 241 C LEU A 18 -13.812 -2.254 -6.009 1.00 40.03 C ATOM 242 O LEU A 18 -13.980 -2.506 -4.816 1.00 34.13 O ATOM 243 CB LEU A 18 -11.589 -3.396 -5.915 1.00 65.01 C ATOM 244 CG LEU A 18 -10.629 -4.206 -6.788 1.00 54.13 C ATOM 245 CD1 LEU A 18 -9.817 -5.170 -5.937 1.00 53.41 C ATOM 246 CD2 LEU A 18 -11.396 -4.959 -7.866 1.00 10.02 C ATOM 0 H LEU A 18 -11.756 -0.600 -5.676 1.00 24.32 H new ATOM 0 HA LEU A 18 -12.537 -2.626 -7.683 1.00 71.24 H new ATOM 0 HB2 LEU A 18 -11.010 -2.901 -5.135 1.00 65.01 H new ATOM 0 HB3 LEU A 18 -12.267 -4.089 -5.417 1.00 65.01 H new ATOM 0 HG LEU A 18 -9.940 -3.515 -7.275 1.00 54.13 H new ATOM 0 HD11 LEU A 18 -9.140 -5.737 -6.576 1.00 53.41 H new ATOM 0 HD12 LEU A 18 -9.239 -4.609 -5.203 1.00 53.41 H new ATOM 0 HD13 LEU A 18 -10.490 -5.856 -5.422 1.00 53.41 H new ATOM 0 HD21 LEU A 18 -10.698 -5.530 -8.478 1.00 10.02 H new ATOM 0 HD22 LEU A 18 -12.108 -5.639 -7.398 1.00 10.02 H new ATOM 0 HD23 LEU A 18 -11.932 -4.248 -8.495 1.00 10.02 H new ATOM 258 N HIS A 19 -14.803 -1.899 -6.821 1.00 34.05 N ATOM 259 CA HIS A 19 -16.177 -1.784 -6.344 1.00 11.51 C ATOM 260 C HIS A 19 -16.256 -0.861 -5.131 1.00 44.03 C ATOM 261 O HIS A 19 -17.036 -1.096 -4.209 1.00 63.14 O ATOM 262 CB HIS A 19 -16.733 -3.162 -5.987 1.00 71.42 C ATOM 263 CG HIS A 19 -16.569 -4.175 -7.079 1.00 13.05 C ATOM 264 ND1 HIS A 19 -17.516 -4.384 -8.059 1.00 44.05 N ATOM 265 CD2 HIS A 19 -15.560 -5.038 -7.341 1.00 52.04 C ATOM 266 CE1 HIS A 19 -17.097 -5.333 -8.877 1.00 45.14 C ATOM 267 NE2 HIS A 19 -15.912 -5.746 -8.464 1.00 31.20 N ATOM 0 H HIS A 19 -14.681 -1.686 -7.811 1.00 34.05 H new ATOM 0 HA HIS A 19 -16.778 -1.355 -7.145 1.00 11.51 H new ATOM 0 HB2 HIS A 19 -16.234 -3.524 -5.088 1.00 71.42 H new ATOM 0 HB3 HIS A 19 -17.792 -3.067 -5.747 1.00 71.42 H new ATOM 0 HD2 HIS A 19 -14.648 -5.149 -6.773 1.00 52.04 H new ATOM 0 HE1 HIS A 19 -17.632 -5.708 -9.737 1.00 45.14 H new ATOM 0 HE2 HIS A 19 -15.350 -6.473 -8.907 1.00 31.20 H new ATOM 275 N GLY A 20 -15.441 0.190 -5.139 1.00 60.11 N ATOM 276 CA GLY A 20 -15.434 1.131 -4.034 1.00 45.05 C ATOM 277 C GLY A 20 -14.779 0.561 -2.792 1.00 3.32 C ATOM 278 O GLY A 20 -15.021 1.034 -1.681 1.00 54.43 O ATOM 0 H GLY A 20 -14.786 0.406 -5.890 1.00 60.11 H new ATOM 0 HA2 GLY A 20 -14.908 2.037 -4.335 1.00 45.05 H new ATOM 0 HA3 GLY A 20 -16.459 1.420 -3.801 1.00 45.05 H new ATOM 282 N TYR A 21 -13.948 -0.458 -2.978 1.00 22.34 N ATOM 283 CA TYR A 21 -13.259 -1.096 -1.862 1.00 33.22 C ATOM 284 C TYR A 21 -11.753 -0.871 -1.951 1.00 20.02 C ATOM 285 O TYR A 21 -11.175 -0.881 -3.037 1.00 32.21 O ATOM 286 CB TYR A 21 -13.562 -2.595 -1.839 1.00 24.53 C ATOM 287 CG TYR A 21 -13.510 -3.202 -0.455 1.00 22.32 C ATOM 288 CD1 TYR A 21 -14.552 -3.017 0.446 1.00 43.13 C ATOM 289 CD2 TYR A 21 -12.419 -3.960 -0.047 1.00 41.02 C ATOM 290 CE1 TYR A 21 -14.509 -3.569 1.711 1.00 4.25 C ATOM 291 CE2 TYR A 21 -12.368 -4.517 1.216 1.00 41.20 C ATOM 292 CZ TYR A 21 -13.415 -4.318 2.092 1.00 61.33 C ATOM 293 OH TYR A 21 -13.367 -4.870 3.351 1.00 33.14 O ATOM 0 H TYR A 21 -13.735 -0.860 -3.891 1.00 22.34 H new ATOM 0 HA TYR A 21 -13.621 -0.645 -0.938 1.00 33.22 H new ATOM 0 HB2 TYR A 21 -14.552 -2.764 -2.264 1.00 24.53 H new ATOM 0 HB3 TYR A 21 -12.848 -3.111 -2.480 1.00 24.53 H new ATOM 0 HD1 TYR A 21 -15.410 -2.431 0.152 1.00 43.13 H new ATOM 0 HD2 TYR A 21 -11.597 -4.116 -0.729 1.00 41.02 H new ATOM 0 HE1 TYR A 21 -15.328 -3.415 2.399 1.00 4.25 H new ATOM 0 HE2 TYR A 21 -11.513 -5.105 1.516 1.00 41.20 H new ATOM 0 HH TYR A 21 -12.530 -5.368 3.458 1.00 33.14 H new ATOM 303 N GLY A 22 -11.122 -0.668 -0.798 1.00 33.21 N ATOM 304 CA GLY A 22 -9.689 -0.444 -0.766 1.00 1.21 C ATOM 305 C GLY A 22 -9.027 -1.095 0.432 1.00 3.43 C ATOM 306 O GLY A 22 -9.704 -1.629 1.311 1.00 2.44 O ATOM 0 H GLY A 22 -11.578 -0.655 0.114 1.00 33.21 H new ATOM 0 HA2 GLY A 22 -9.243 -0.835 -1.681 1.00 1.21 H new ATOM 0 HA3 GLY A 22 -9.492 0.628 -0.748 1.00 1.21 H new ATOM 310 N CYS A 23 -7.699 -1.052 0.468 1.00 71.50 N ATOM 311 CA CYS A 23 -6.944 -1.644 1.566 1.00 61.33 C ATOM 312 C CYS A 23 -6.713 -0.626 2.678 1.00 11.24 C ATOM 313 O CYS A 23 -6.469 -0.993 3.828 1.00 45.22 O ATOM 314 CB CYS A 23 -5.602 -2.177 1.060 1.00 3.22 C ATOM 315 SG CYS A 23 -5.707 -3.800 0.240 1.00 51.12 S ATOM 0 H CYS A 23 -7.124 -0.613 -0.251 1.00 71.50 H new ATOM 0 HA CYS A 23 -7.527 -2.471 1.971 1.00 61.33 H new ATOM 0 HB2 CYS A 23 -5.177 -1.456 0.362 1.00 3.22 H new ATOM 0 HB3 CYS A 23 -4.912 -2.251 1.901 1.00 3.22 H new TER 320 CYS A 23