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+ -101:sc= 0.0625 (180deg=-0.153) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 28:sc= 0.215 USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=-0.44) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0.0013 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 1.329 0.000 0.000 1.00 12.00 N ATOM 2 CA CYS A 1 2.094 0.000 -1.241 1.00 20.31 C ATOM 3 C CYS A 1 2.633 1.394 -1.548 1.00 22.12 C ATOM 4 O CYS A 1 2.149 2.401 -1.031 1.00 43.45 O ATOM 5 CB CYS A 1 1.224 -0.489 -2.401 1.00 23.53 C ATOM 6 SG CYS A 1 1.281 -2.291 -2.665 1.00 25.04 S ATOM 0 H1 CYS A 1 1.915 -0.384 0.769 1.00 12.00 H new ATOM 0 H2 CYS A 1 1.046 0.973 0.233 1.00 12.00 H new ATOM 0 H3 CYS A 1 0.480 -0.589 -0.116 1.00 12.00 H new ATOM 0 HA CYS A 1 2.939 -0.678 -1.118 1.00 20.31 H new ATOM 0 HB2 CYS A 1 0.192 -0.192 -2.217 1.00 23.53 H new ATOM 0 HB3 CYS A 1 1.542 0.012 -3.316 1.00 23.53 H new ATOM 11 N PRO A 2 3.660 1.455 -2.409 1.00 33.20 N ATOM 12 CA PRO A 2 4.287 2.719 -2.805 1.00 53.31 C ATOM 13 C PRO A 2 3.373 3.570 -3.681 1.00 65.45 C ATOM 14 O PRO A 2 3.407 4.799 -3.620 1.00 61.24 O ATOM 15 CB PRO A 2 5.520 2.272 -3.594 1.00 31.12 C ATOM 16 CG PRO A 2 5.170 0.918 -4.108 1.00 24.15 C ATOM 17 CD PRO A 2 4.287 0.294 -3.063 1.00 30.02 C ATOM 0 HA PRO A 2 4.520 3.346 -1.944 1.00 53.31 H new ATOM 0 HB2 PRO A 2 5.739 2.961 -4.410 1.00 31.12 H new ATOM 0 HB3 PRO A 2 6.405 2.238 -2.959 1.00 31.12 H new ATOM 0 HG2 PRO A 2 4.654 0.986 -5.066 1.00 24.15 H new ATOM 0 HG3 PRO A 2 6.066 0.319 -4.271 1.00 24.15 H new ATOM 0 HD2 PRO A 2 3.543 -0.367 -3.508 1.00 30.02 H new ATOM 0 HD3 PRO A 2 4.862 -0.304 -2.356 1.00 30.02 H new ATOM 25 N ASP A 3 2.558 2.908 -4.495 1.00 64.14 N ATOM 26 CA ASP A 3 1.634 3.604 -5.384 1.00 24.54 C ATOM 27 C ASP A 3 0.794 4.615 -4.610 1.00 22.42 C ATOM 28 O ASP A 3 0.662 4.543 -3.388 1.00 34.31 O ATOM 29 CB ASP A 3 0.723 2.601 -6.093 1.00 31.21 C ATOM 30 CG ASP A 3 1.315 2.102 -7.397 1.00 14.14 C ATOM 31 OD1 ASP A 3 0.541 1.873 -8.350 1.00 43.34 O ATOM 32 OD2 ASP A 3 2.551 1.941 -7.463 1.00 50.44 O ATOM 0 H ASP A 3 2.518 1.891 -4.558 1.00 64.14 H new ATOM 0 HA ASP A 3 2.220 4.141 -6.130 1.00 24.54 H new ATOM 0 HB2 ASP A 3 0.538 1.753 -5.433 1.00 31.21 H new ATOM 0 HB3 ASP A 3 -0.242 3.068 -6.291 1.00 31.21 H new ATOM 37 N PRO A 4 0.213 5.581 -5.336 1.00 43.11 N ATOM 38 CA PRO A 4 -0.624 6.626 -4.739 1.00 25.15 C ATOM 39 C PRO A 4 -1.951 6.081 -4.222 1.00 63.22 C ATOM 40 O PRO A 4 -2.488 6.567 -3.227 1.00 51.20 O ATOM 41 CB PRO A 4 -0.859 7.598 -5.897 1.00 72.34 C ATOM 42 CG PRO A 4 -0.708 6.767 -7.125 1.00 1.20 C ATOM 43 CD PRO A 4 0.328 5.728 -6.797 1.00 3.12 C ATOM 0 HA PRO A 4 -0.148 7.083 -3.872 1.00 25.15 H new ATOM 0 HB2 PRO A 4 -1.851 8.047 -5.842 1.00 72.34 H new ATOM 0 HB3 PRO A 4 -0.138 8.415 -5.881 1.00 72.34 H new ATOM 0 HG2 PRO A 4 -1.654 6.301 -7.400 1.00 1.20 H new ATOM 0 HG3 PRO A 4 -0.395 7.377 -7.973 1.00 1.20 H new ATOM 0 HD2 PRO A 4 0.131 4.788 -7.312 1.00 3.12 H new ATOM 0 HD3 PRO A 4 1.327 6.050 -7.091 1.00 3.12 H new ATOM 51 N VAL A 5 -2.475 5.068 -4.905 1.00 21.44 N ATOM 52 CA VAL A 5 -3.739 4.455 -4.514 1.00 1.24 C ATOM 53 C VAL A 5 -3.684 3.950 -3.076 1.00 44.32 C ATOM 54 O VAL A 5 -2.661 4.075 -2.402 1.00 42.12 O ATOM 55 CB VAL A 5 -4.106 3.284 -5.444 1.00 35.23 C ATOM 56 CG1 VAL A 5 -4.128 3.740 -6.895 1.00 1.24 C ATOM 57 CG2 VAL A 5 -3.135 2.128 -5.254 1.00 13.40 C ATOM 0 H VAL A 5 -2.044 4.655 -5.732 1.00 21.44 H new ATOM 0 HA VAL A 5 -4.504 5.227 -4.595 1.00 1.24 H new ATOM 0 HB VAL A 5 -5.105 2.936 -5.183 1.00 35.23 H new ATOM 0 HG11 VAL A 5 -4.389 2.899 -7.537 1.00 1.24 H new ATOM 0 HG12 VAL A 5 -4.867 4.532 -7.016 1.00 1.24 H new ATOM 0 HG13 VAL A 5 -3.144 4.116 -7.173 1.00 1.24 H new ATOM 0 HG21 VAL A 5 -3.409 1.309 -5.919 1.00 13.40 H new ATOM 0 HG22 VAL A 5 -2.123 2.461 -5.486 1.00 13.40 H new ATOM 0 HG23 VAL A 5 -3.176 1.785 -4.220 1.00 13.40 H new ATOM 67 N TYR A 6 -4.790 3.379 -2.613 1.00 2.53 N ATOM 68 CA TYR A 6 -4.868 2.857 -1.254 1.00 35.22 C ATOM 69 C TYR A 6 -3.718 1.895 -0.973 1.00 32.24 C ATOM 70 O TYR A 6 -3.345 1.088 -1.825 1.00 22.45 O ATOM 71 CB TYR A 6 -6.206 2.148 -1.034 1.00 51.11 C ATOM 72 CG TYR A 6 -7.403 2.966 -1.466 1.00 65.50 C ATOM 73 CD1 TYR A 6 -8.007 2.750 -2.698 1.00 75.23 C ATOM 74 CD2 TYR A 6 -7.927 3.954 -0.643 1.00 34.02 C ATOM 75 CE1 TYR A 6 -9.100 3.495 -3.098 1.00 34.44 C ATOM 76 CE2 TYR A 6 -9.021 4.702 -1.033 1.00 42.52 C ATOM 77 CZ TYR A 6 -9.604 4.469 -2.261 1.00 44.34 C ATOM 78 OH TYR A 6 -10.692 5.214 -2.655 1.00 31.25 O ATOM 0 H TYR A 6 -5.645 3.266 -3.158 1.00 2.53 H new ATOM 0 HA TYR A 6 -4.791 3.697 -0.564 1.00 35.22 H new ATOM 0 HB2 TYR A 6 -6.203 1.206 -1.583 1.00 51.11 H new ATOM 0 HB3 TYR A 6 -6.307 1.901 0.023 1.00 51.11 H new ATOM 0 HD1 TYR A 6 -7.616 1.987 -3.354 1.00 75.23 H new ATOM 0 HD2 TYR A 6 -7.472 4.141 0.318 1.00 34.02 H new ATOM 0 HE1 TYR A 6 -9.557 3.316 -4.060 1.00 34.44 H new ATOM 0 HE2 TYR A 6 -9.418 5.465 -0.380 1.00 42.52 H new ATOM 0 HH TYR A 6 -10.922 5.855 -1.951 1.00 31.25 H new ATOM 88 N THR A 7 -3.160 1.986 0.230 1.00 5.13 N ATOM 89 CA THR A 7 -2.052 1.126 0.626 1.00 63.42 C ATOM 90 C THR A 7 -2.558 -0.183 1.222 1.00 4.10 C ATOM 91 O THR A 7 -3.387 -0.183 2.132 1.00 10.32 O ATOM 92 CB THR A 7 -1.136 1.823 1.650 1.00 54.13 C ATOM 93 OG1 THR A 7 -1.866 2.101 2.850 1.00 73.11 O ATOM 94 CG2 THR A 7 -0.575 3.117 1.080 1.00 12.44 C ATOM 0 H THR A 7 -3.458 2.647 0.947 1.00 5.13 H new ATOM 0 HA THR A 7 -1.479 0.914 -0.277 1.00 63.42 H new ATOM 0 HB THR A 7 -0.306 1.154 1.877 1.00 54.13 H new ATOM 0 HG1 THR A 7 -2.586 1.445 2.954 1.00 73.11 H new ATOM 0 HG21 THR A 7 0.069 3.592 1.820 1.00 12.44 H new ATOM 0 HG22 THR A 7 0.004 2.898 0.183 1.00 12.44 H new ATOM 0 HG23 THR A 7 -1.395 3.789 0.828 1.00 12.44 H new ATOM 102 N CYS A 8 -2.053 -1.298 0.704 1.00 10.22 N ATOM 103 CA CYS A 8 -2.453 -2.614 1.185 1.00 33.53 C ATOM 104 C CYS A 8 -1.316 -3.282 1.953 1.00 62.12 C ATOM 105 O CYS A 8 -0.166 -2.848 1.881 1.00 11.32 O ATOM 106 CB CYS A 8 -2.882 -3.500 0.014 1.00 65.24 C ATOM 107 SG CYS A 8 -4.143 -4.742 0.443 1.00 60.42 S ATOM 0 H CYS A 8 -1.366 -1.316 -0.049 1.00 10.22 H new ATOM 0 HA CYS A 8 -3.298 -2.484 1.862 1.00 33.53 H new ATOM 0 HB2 CYS A 8 -3.269 -2.866 -0.784 1.00 65.24 H new ATOM 0 HB3 CYS A 8 -2.004 -4.011 -0.381 1.00 65.24 H new ATOM 112 N ARG A 9 -1.645 -4.340 2.686 1.00 34.32 N ATOM 113 CA ARG A 9 -0.652 -5.068 3.468 1.00 54.44 C ATOM 114 C ARG A 9 0.541 -5.460 2.601 1.00 53.41 C ATOM 115 O ARG A 9 0.462 -5.494 1.373 1.00 63.42 O ATOM 116 CB ARG A 9 -1.277 -6.318 4.089 1.00 14.23 C ATOM 117 CG ARG A 9 -1.922 -6.068 5.443 1.00 5.22 C ATOM 118 CD ARG A 9 -2.070 -7.357 6.236 1.00 4.12 C ATOM 119 NE ARG A 9 -2.685 -7.129 7.541 1.00 23.20 N ATOM 120 CZ ARG A 9 -3.992 -6.975 7.721 1.00 61.45 C ATOM 121 NH1 ARG A 9 -4.817 -7.025 6.684 1.00 31.20 N ATOM 122 NH2 ARG A 9 -4.476 -6.772 8.939 1.00 10.11 N ATOM 0 H ARG A 9 -2.592 -4.713 2.755 1.00 34.32 H new ATOM 0 HA ARG A 9 -0.301 -4.412 4.265 1.00 54.44 H new ATOM 0 HB2 ARG A 9 -2.028 -6.716 3.406 1.00 14.23 H new ATOM 0 HB3 ARG A 9 -0.508 -7.083 4.198 1.00 14.23 H new ATOM 0 HG2 ARG A 9 -1.319 -5.358 6.009 1.00 5.22 H new ATOM 0 HG3 ARG A 9 -2.902 -5.612 5.302 1.00 5.22 H new ATOM 0 HD2 ARG A 9 -2.675 -8.064 5.669 1.00 4.12 H new ATOM 0 HD3 ARG A 9 -1.090 -7.814 6.372 1.00 4.12 H new ATOM 0 HE ARG A 9 -2.077 -7.086 8.359 1.00 23.20 H new ATOM 0 HH11 ARG A 9 -4.448 -7.182 5.746 1.00 31.20 H new ATOM 0 HH12 ARG A 9 -5.820 -6.907 6.824 1.00 31.20 H new ATOM 0 HH21 ARG A 9 -3.844 -6.734 9.739 1.00 10.11 H new ATOM 0 HH22 ARG A 9 -5.480 -6.654 9.076 1.00 10.11 H new ATOM 136 N PRO A 10 1.673 -5.761 3.254 1.00 71.32 N ATOM 137 CA PRO A 10 2.904 -6.156 2.563 1.00 70.12 C ATOM 138 C PRO A 10 2.792 -7.534 1.920 1.00 34.32 C ATOM 139 O PRO A 10 3.145 -7.718 0.756 1.00 12.11 O ATOM 140 CB PRO A 10 3.949 -6.171 3.681 1.00 22.10 C ATOM 141 CG PRO A 10 3.168 -6.411 4.927 1.00 51.04 C ATOM 142 CD PRO A 10 1.838 -5.741 4.717 1.00 42.11 C ATOM 0 HA PRO A 10 3.146 -5.479 1.743 1.00 70.12 H new ATOM 0 HB2 PRO A 10 4.689 -6.955 3.521 1.00 22.10 H new ATOM 0 HB3 PRO A 10 4.491 -5.226 3.729 1.00 22.10 H new ATOM 0 HG2 PRO A 10 3.043 -7.478 5.110 1.00 51.04 H new ATOM 0 HG3 PRO A 10 3.681 -5.997 5.795 1.00 51.04 H new ATOM 0 HD2 PRO A 10 1.034 -6.278 5.219 1.00 42.11 H new ATOM 0 HD3 PRO A 10 1.834 -4.724 5.108 1.00 42.11 H new ATOM 150 N GLY A 11 2.296 -8.501 2.687 1.00 64.41 N ATOM 151 CA GLY A 11 2.146 -9.851 2.174 1.00 1.34 C ATOM 152 C GLY A 11 1.062 -9.953 1.120 1.00 32.11 C ATOM 153 O GLY A 11 1.197 -10.703 0.154 1.00 53.14 O ATOM 0 H GLY A 11 1.996 -8.374 3.653 1.00 64.41 H new ATOM 0 HA2 GLY A 11 3.094 -10.183 1.750 1.00 1.34 H new ATOM 0 HA3 GLY A 11 1.912 -10.526 2.998 1.00 1.34 H new ATOM 157 N GLN A 12 -0.016 -9.199 1.307 1.00 14.22 N ATOM 158 CA GLN A 12 -1.129 -9.210 0.365 1.00 71.41 C ATOM 159 C GLN A 12 -0.925 -8.170 -0.731 1.00 52.40 C ATOM 160 O GLN A 12 -0.336 -7.114 -0.498 1.00 51.51 O ATOM 161 CB GLN A 12 -2.447 -8.947 1.096 1.00 63.21 C ATOM 162 CG GLN A 12 -2.945 -10.137 1.900 1.00 63.41 C ATOM 163 CD GLN A 12 -3.690 -11.146 1.048 1.00 24.43 C ATOM 164 OE1 GLN A 12 -3.082 -11.922 0.310 1.00 42.22 O ATOM 165 NE2 GLN A 12 -5.014 -11.142 1.147 1.00 2.10 N ATOM 0 H GLN A 12 -0.143 -8.573 2.102 1.00 14.22 H new ATOM 0 HA GLN A 12 -1.170 -10.196 -0.098 1.00 71.41 H new ATOM 0 HB2 GLN A 12 -2.318 -8.096 1.765 1.00 63.21 H new ATOM 0 HB3 GLN A 12 -3.208 -8.668 0.367 1.00 63.21 H new ATOM 0 HG2 GLN A 12 -2.098 -10.627 2.379 1.00 63.41 H new ATOM 0 HG3 GLN A 12 -3.601 -9.784 2.696 1.00 63.41 H new ATOM 0 HE21 GLN A 12 -5.477 -10.481 1.771 1.00 2.10 H new ATOM 0 HE22 GLN A 12 -5.568 -11.800 0.599 1.00 2.10 H new ATOM 174 N THR A 13 -1.416 -8.474 -1.929 1.00 22.35 N ATOM 175 CA THR A 13 -1.286 -7.566 -3.061 1.00 73.42 C ATOM 176 C THR A 13 -2.167 -6.335 -2.883 1.00 34.43 C ATOM 177 O THR A 13 -3.139 -6.359 -2.127 1.00 30.05 O ATOM 178 CB THR A 13 -1.658 -8.262 -4.384 1.00 62.23 C ATOM 179 OG1 THR A 13 -1.235 -9.630 -4.354 1.00 35.12 O ATOM 180 CG2 THR A 13 -1.015 -7.554 -5.567 1.00 50.02 C ATOM 0 H THR A 13 -1.907 -9.343 -2.140 1.00 22.35 H new ATOM 0 HA THR A 13 -0.241 -7.259 -3.101 1.00 73.42 H new ATOM 0 HB THR A 13 -2.741 -8.219 -4.499 1.00 62.23 H new ATOM 0 HG1 THR A 13 -1.477 -10.066 -5.198 1.00 35.12 H new ATOM 0 HG21 THR A 13 -1.292 -8.063 -6.490 1.00 50.02 H new ATOM 0 HG22 THR A 13 -1.361 -6.521 -5.605 1.00 50.02 H new ATOM 0 HG23 THR A 13 0.069 -7.570 -5.455 1.00 50.02 H new ATOM 188 N CYS A 14 -1.823 -5.260 -3.584 1.00 31.43 N ATOM 189 CA CYS A 14 -2.583 -4.019 -3.503 1.00 41.23 C ATOM 190 C CYS A 14 -3.236 -3.693 -4.843 1.00 42.25 C ATOM 191 O CYS A 14 -2.555 -3.544 -5.857 1.00 43.15 O ATOM 192 CB CYS A 14 -1.673 -2.866 -3.073 1.00 61.53 C ATOM 193 SG CYS A 14 -0.162 -2.698 -4.077 1.00 52.52 S ATOM 0 H CYS A 14 -1.022 -5.224 -4.215 1.00 31.43 H new ATOM 0 HA CYS A 14 -3.368 -4.151 -2.758 1.00 41.23 H new ATOM 0 HB2 CYS A 14 -2.236 -1.934 -3.124 1.00 61.53 H new ATOM 0 HB3 CYS A 14 -1.390 -3.010 -2.030 1.00 61.53 H new ATOM 198 N ALA A 15 -4.560 -3.583 -4.839 1.00 33.40 N ATOM 199 CA ALA A 15 -5.305 -3.273 -6.053 1.00 13.02 C ATOM 200 C ALA A 15 -5.862 -1.854 -6.007 1.00 72.13 C ATOM 201 O ALA A 15 -5.986 -1.260 -4.936 1.00 41.23 O ATOM 202 CB ALA A 15 -6.430 -4.277 -6.253 1.00 34.51 C ATOM 0 H ALA A 15 -5.139 -3.704 -4.008 1.00 33.40 H new ATOM 0 HA ALA A 15 -4.619 -3.340 -6.898 1.00 13.02 H new ATOM 0 HB1 ALA A 15 -6.978 -4.033 -7.163 1.00 34.51 H new ATOM 0 HB2 ALA A 15 -6.012 -5.280 -6.339 1.00 34.51 H new ATOM 0 HB3 ALA A 15 -7.108 -4.238 -5.400 1.00 34.51 H new ATOM 208 N ARG A 16 -6.196 -1.317 -7.176 1.00 41.31 N ATOM 209 CA ARG A 16 -6.738 0.034 -7.269 1.00 62.43 C ATOM 210 C ARG A 16 -8.199 0.004 -7.710 1.00 25.15 C ATOM 211 O ARG A 16 -8.567 -0.732 -8.624 1.00 11.10 O ATOM 212 CB ARG A 16 -5.915 0.870 -8.251 1.00 61.31 C ATOM 213 CG ARG A 16 -5.762 0.226 -9.620 1.00 11.43 C ATOM 214 CD ARG A 16 -5.469 1.263 -10.693 1.00 11.21 C ATOM 215 NE ARG A 16 -4.042 1.554 -10.797 1.00 42.44 N ATOM 216 CZ ARG A 16 -3.175 0.767 -11.425 1.00 11.22 C ATOM 217 NH1 ARG A 16 -3.589 -0.353 -12.001 1.00 24.10 N ATOM 218 NH2 ARG A 16 -1.892 1.100 -11.477 1.00 42.32 N ATOM 0 H ARG A 16 -6.101 -1.796 -8.071 1.00 41.31 H new ATOM 0 HA ARG A 16 -6.684 0.489 -6.280 1.00 62.43 H new ATOM 0 HB2 ARG A 16 -6.386 1.846 -8.368 1.00 61.31 H new ATOM 0 HB3 ARG A 16 -4.926 1.043 -7.828 1.00 61.31 H new ATOM 0 HG2 ARG A 16 -4.956 -0.507 -9.591 1.00 11.43 H new ATOM 0 HG3 ARG A 16 -6.674 -0.314 -9.874 1.00 11.43 H new ATOM 0 HD2 ARG A 16 -5.837 0.904 -11.654 1.00 11.21 H new ATOM 0 HD3 ARG A 16 -6.011 2.181 -10.467 1.00 11.21 H new ATOM 0 HE ARG A 16 -3.691 2.408 -10.364 1.00 42.44 H new ATOM 0 HH11 ARG A 16 -4.575 -0.612 -11.963 1.00 24.10 H new ATOM 0 HH12 ARG A 16 -2.922 -0.956 -12.483 1.00 24.10 H new ATOM 0 HH21 ARG A 16 -1.570 1.961 -11.035 1.00 42.32 H new ATOM 0 HH22 ARG A 16 -1.227 0.495 -11.959 1.00 42.32 H new ATOM 232 N GLY A 17 -9.026 0.810 -7.051 1.00 74.31 N ATOM 233 CA GLY A 17 -10.437 0.860 -7.388 1.00 70.12 C ATOM 234 C GLY A 17 -11.085 -0.511 -7.378 1.00 43.50 C ATOM 235 O GLY A 17 -11.149 -1.183 -8.408 1.00 53.32 O ATOM 0 H GLY A 17 -8.744 1.429 -6.290 1.00 74.31 H new ATOM 0 HA2 GLY A 17 -10.954 1.508 -6.680 1.00 70.12 H new ATOM 0 HA3 GLY A 17 -10.556 1.307 -8.375 1.00 70.12 H new ATOM 239 N LEU A 18 -11.564 -0.928 -6.212 1.00 14.44 N ATOM 240 CA LEU A 18 -12.209 -2.229 -6.071 1.00 13.43 C ATOM 241 C LEU A 18 -13.603 -2.083 -5.469 1.00 32.03 C ATOM 242 O LEU A 18 -13.785 -2.217 -4.258 1.00 73.22 O ATOM 243 CB LEU A 18 -11.357 -3.150 -5.196 1.00 73.11 C ATOM 244 CG LEU A 18 -10.289 -3.967 -5.924 1.00 20.03 C ATOM 245 CD1 LEU A 18 -9.388 -4.677 -4.925 1.00 70.13 C ATOM 246 CD2 LEU A 18 -10.936 -4.970 -6.868 1.00 43.43 C ATOM 0 H LEU A 18 -11.518 -0.384 -5.350 1.00 14.44 H new ATOM 0 HA LEU A 18 -12.306 -2.669 -7.064 1.00 13.43 H new ATOM 0 HB2 LEU A 18 -10.866 -2.543 -4.435 1.00 73.11 H new ATOM 0 HB3 LEU A 18 -12.021 -3.840 -4.675 1.00 73.11 H new ATOM 0 HG LEU A 18 -9.677 -3.285 -6.515 1.00 20.03 H new ATOM 0 HD11 LEU A 18 -8.634 -5.254 -5.461 1.00 70.13 H new ATOM 0 HD12 LEU A 18 -8.897 -3.940 -4.290 1.00 70.13 H new ATOM 0 HD13 LEU A 18 -9.986 -5.347 -4.308 1.00 70.13 H new ATOM 0 HD21 LEU A 18 -10.161 -5.542 -7.377 1.00 43.43 H new ATOM 0 HD22 LEU A 18 -11.572 -5.647 -6.299 1.00 43.43 H new ATOM 0 HD23 LEU A 18 -11.539 -4.439 -7.605 1.00 43.43 H new ATOM 258 N HIS A 19 -14.585 -1.810 -6.322 1.00 12.30 N ATOM 259 CA HIS A 19 -15.964 -1.649 -5.875 1.00 12.15 C ATOM 260 C HIS A 19 -16.060 -0.592 -4.778 1.00 22.41 C ATOM 261 O HIS A 19 -16.853 -0.721 -3.846 1.00 41.53 O ATOM 262 CB HIS A 19 -16.516 -2.981 -5.365 1.00 41.23 C ATOM 263 CG HIS A 19 -16.269 -4.127 -6.297 1.00 62.00 C ATOM 264 ND1 HIS A 19 -17.140 -4.478 -7.306 1.00 54.13 N ATOM 265 CD2 HIS A 19 -15.239 -5.003 -6.369 1.00 75.04 C ATOM 266 CE1 HIS A 19 -16.659 -5.521 -7.958 1.00 63.21 C ATOM 267 NE2 HIS A 19 -15.506 -5.859 -7.410 1.00 23.14 N ATOM 0 H HIS A 19 -14.451 -1.696 -7.327 1.00 12.30 H new ATOM 0 HA HIS A 19 -16.560 -1.319 -6.726 1.00 12.15 H new ATOM 0 HB2 HIS A 19 -16.065 -3.206 -4.398 1.00 41.23 H new ATOM 0 HB3 HIS A 19 -17.589 -2.881 -5.201 1.00 41.23 H new ATOM 0 HD2 HIS A 19 -14.370 -5.025 -5.728 1.00 75.04 H new ATOM 0 HE1 HIS A 19 -17.129 -6.014 -8.797 1.00 63.21 H new ATOM 0 HE2 HIS A 19 -14.910 -6.630 -7.711 1.00 23.14 H new ATOM 275 N GLY A 20 -15.245 0.452 -4.896 1.00 21.33 N ATOM 276 CA GLY A 20 -15.253 1.514 -3.907 1.00 40.23 C ATOM 277 C GLY A 20 -14.751 1.051 -2.554 1.00 32.00 C ATOM 278 O GLY A 20 -15.046 1.668 -1.530 1.00 50.33 O ATOM 0 H GLY A 20 -14.580 0.581 -5.658 1.00 21.33 H new ATOM 0 HA2 GLY A 20 -14.632 2.338 -4.259 1.00 40.23 H new ATOM 0 HA3 GLY A 20 -16.267 1.901 -3.802 1.00 40.23 H new ATOM 282 N TYR A 21 -13.993 -0.039 -2.548 1.00 23.43 N ATOM 283 CA TYR A 21 -13.452 -0.588 -1.309 1.00 54.53 C ATOM 284 C TYR A 21 -11.930 -0.496 -1.292 1.00 3.13 C ATOM 285 O TYR A 21 -11.272 -0.698 -2.312 1.00 32.34 O ATOM 286 CB TYR A 21 -13.889 -2.044 -1.138 1.00 41.53 C ATOM 287 CG TYR A 21 -13.967 -2.487 0.305 1.00 3.22 C ATOM 288 CD1 TYR A 21 -13.022 -3.356 0.837 1.00 11.12 C ATOM 289 CD2 TYR A 21 -14.985 -2.037 1.137 1.00 71.53 C ATOM 290 CE1 TYR A 21 -13.089 -3.764 2.155 1.00 35.33 C ATOM 291 CE2 TYR A 21 -15.059 -2.439 2.456 1.00 34.32 C ATOM 292 CZ TYR A 21 -14.110 -3.303 2.961 1.00 44.22 C ATOM 293 OH TYR A 21 -14.181 -3.707 4.274 1.00 11.44 O ATOM 0 H TYR A 21 -13.739 -0.561 -3.387 1.00 23.43 H new ATOM 0 HA TYR A 21 -13.843 0.001 -0.479 1.00 54.53 H new ATOM 0 HB2 TYR A 21 -14.865 -2.179 -1.604 1.00 41.53 H new ATOM 0 HB3 TYR A 21 -13.190 -2.689 -1.670 1.00 41.53 H new ATOM 0 HD1 TYR A 21 -12.221 -3.719 0.209 1.00 11.12 H new ATOM 0 HD2 TYR A 21 -15.731 -1.361 0.745 1.00 71.53 H new ATOM 0 HE1 TYR A 21 -12.346 -4.440 2.553 1.00 35.33 H new ATOM 0 HE2 TYR A 21 -15.856 -2.079 3.089 1.00 34.32 H new ATOM 0 HH TYR A 21 -14.958 -3.291 4.703 1.00 11.44 H new ATOM 303 N GLY A 22 -11.375 -0.189 -0.123 1.00 31.33 N ATOM 304 CA GLY A 22 -9.934 -0.076 0.008 1.00 72.40 C ATOM 305 C GLY A 22 -9.342 -1.174 0.870 1.00 54.11 C ATOM 306 O GLY A 22 -10.065 -2.031 1.379 1.00 22.32 O ATOM 0 H GLY A 22 -11.898 -0.017 0.736 1.00 31.33 H new ATOM 0 HA2 GLY A 22 -9.479 -0.110 -0.982 1.00 72.40 H new ATOM 0 HA3 GLY A 22 -9.686 0.894 0.440 1.00 72.40 H new ATOM 310 N CYS A 23 -8.024 -1.150 1.033 1.00 1.42 N ATOM 311 CA CYS A 23 -7.334 -2.151 1.837 1.00 1.14 C ATOM 312 C CYS A 23 -7.224 -1.700 3.291 1.00 15.01 C ATOM 313 O CYS A 23 -6.923 -2.499 4.178 1.00 60.02 O ATOM 314 CB CYS A 23 -5.939 -2.419 1.269 1.00 71.32 C ATOM 315 SG CYS A 23 -5.887 -3.746 0.022 1.00 72.40 S ATOM 0 H CYS A 23 -7.412 -0.447 0.618 1.00 1.42 H new ATOM 0 HA CYS A 23 -7.916 -3.072 1.803 1.00 1.14 H new ATOM 0 HB2 CYS A 23 -5.557 -1.501 0.823 1.00 71.32 H new ATOM 0 HB3 CYS A 23 -5.268 -2.678 2.088 1.00 71.32 H new TER 320 CYS A 23