USER MOD reduce.3.24.130724 H: found=0, std=0, add=157, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 154 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+ 138:sc= 0.0685 (180deg=0) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0.0272 USER MOD Single : A 12 GLN : amide:sc= -1.47 K(o=-1.5,f=-2.4!) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 HIS : no HD1:sc= -0.121 X(o=-0.12,f=-0.13) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 0.144 -2.217 -4.092 1.00 33.01 N ATOM 2 CA CYS A 1 0.675 -1.733 -2.824 1.00 13.34 C ATOM 3 C CYS A 1 1.484 -0.455 -3.025 1.00 42.12 C ATOM 4 O CYS A 1 1.935 -0.143 -4.128 1.00 34.12 O ATOM 5 CB CYS A 1 1.548 -2.805 -2.170 1.00 24.13 C ATOM 6 SG CYS A 1 0.624 -3.994 -1.145 1.00 71.54 S ATOM 0 H1 CYS A 1 0.248 -3.251 -4.140 1.00 33.01 H new ATOM 0 H2 CYS A 1 -0.863 -1.966 -4.165 1.00 33.01 H new ATOM 0 H3 CYS A 1 0.667 -1.780 -4.877 1.00 33.01 H new ATOM 0 HA CYS A 1 -0.166 -1.510 -2.168 1.00 13.34 H new ATOM 0 HB2 CYS A 1 2.080 -3.350 -2.950 1.00 24.13 H new ATOM 0 HB3 CYS A 1 2.301 -2.317 -1.552 1.00 24.13 H new ATOM 11 N PRO A 2 1.674 0.303 -1.935 1.00 43.21 N ATOM 12 CA PRO A 2 2.431 1.559 -1.966 1.00 75.40 C ATOM 13 C PRO A 2 3.922 1.332 -2.188 1.00 71.34 C ATOM 14 O PRO A 2 4.705 1.316 -1.239 1.00 24.11 O ATOM 15 CB PRO A 2 2.182 2.157 -0.579 1.00 74.22 C ATOM 16 CG PRO A 2 1.877 0.986 0.289 1.00 32.55 C ATOM 17 CD PRO A 2 1.166 -0.007 -0.588 1.00 62.23 C ATOM 0 HA PRO A 2 2.117 2.204 -2.786 1.00 75.40 H new ATOM 0 HB2 PRO A 2 3.056 2.700 -0.219 1.00 74.22 H new ATOM 0 HB3 PRO A 2 1.353 2.864 -0.596 1.00 74.22 H new ATOM 0 HG2 PRO A 2 2.791 0.558 0.702 1.00 32.55 H new ATOM 0 HG3 PRO A 2 1.252 1.278 1.133 1.00 32.55 H new ATOM 0 HD2 PRO A 2 1.393 -1.033 -0.299 1.00 62.23 H new ATOM 0 HD3 PRO A 2 0.084 0.108 -0.530 1.00 62.23 H new ATOM 25 N ASP A 3 4.308 1.157 -3.448 1.00 34.25 N ATOM 26 CA ASP A 3 5.706 0.932 -3.795 1.00 1.34 C ATOM 27 C ASP A 3 5.986 1.365 -5.230 1.00 51.34 C ATOM 28 O ASP A 3 5.079 1.499 -6.052 1.00 61.54 O ATOM 29 CB ASP A 3 6.068 -0.543 -3.614 1.00 1.31 C ATOM 30 CG ASP A 3 7.009 -0.769 -2.447 1.00 33.13 C ATOM 31 OD1 ASP A 3 7.814 -1.722 -2.510 1.00 2.35 O ATOM 32 OD2 ASP A 3 6.940 0.007 -1.471 1.00 20.32 O ATOM 0 H ASP A 3 3.672 1.167 -4.245 1.00 34.25 H new ATOM 0 HA ASP A 3 6.322 1.533 -3.126 1.00 1.34 H new ATOM 0 HB2 ASP A 3 5.157 -1.121 -3.460 1.00 1.31 H new ATOM 0 HB3 ASP A 3 6.531 -0.915 -4.528 1.00 1.31 H new ATOM 37 N PRO A 4 7.271 1.592 -5.541 1.00 30.33 N ATOM 38 CA PRO A 4 7.700 2.014 -6.877 1.00 60.34 C ATOM 39 C PRO A 4 7.543 0.906 -7.913 1.00 62.23 C ATOM 40 O PRO A 4 6.997 1.126 -8.995 1.00 22.34 O ATOM 41 CB PRO A 4 9.179 2.359 -6.683 1.00 33.50 C ATOM 42 CG PRO A 4 9.606 1.546 -5.510 1.00 20.12 C ATOM 43 CD PRO A 4 8.404 1.453 -4.611 1.00 22.42 C ATOM 0 HA PRO A 4 7.101 2.843 -7.254 1.00 60.34 H new ATOM 0 HB2 PRO A 4 9.763 2.112 -7.570 1.00 33.50 H new ATOM 0 HB3 PRO A 4 9.316 3.424 -6.498 1.00 33.50 H new ATOM 0 HG2 PRO A 4 9.938 0.556 -5.822 1.00 20.12 H new ATOM 0 HG3 PRO A 4 10.444 2.015 -4.994 1.00 20.12 H new ATOM 0 HD2 PRO A 4 8.373 0.502 -4.079 1.00 22.42 H new ATOM 0 HD3 PRO A 4 8.404 2.240 -3.857 1.00 22.42 H new ATOM 51 N VAL A 5 8.025 -0.286 -7.576 1.00 21.32 N ATOM 52 CA VAL A 5 7.937 -1.429 -8.476 1.00 72.54 C ATOM 53 C VAL A 5 6.803 -2.363 -8.069 1.00 74.34 C ATOM 54 O VAL A 5 6.461 -2.465 -6.891 1.00 30.31 O ATOM 55 CB VAL A 5 9.256 -2.224 -8.506 1.00 31.14 C ATOM 56 CG1 VAL A 5 10.411 -1.327 -8.924 1.00 73.03 C ATOM 57 CG2 VAL A 5 9.526 -2.857 -7.149 1.00 43.00 C ATOM 0 H VAL A 5 8.481 -0.485 -6.685 1.00 21.32 H new ATOM 0 HA VAL A 5 7.738 -1.032 -9.472 1.00 72.54 H new ATOM 0 HB VAL A 5 9.163 -3.022 -9.242 1.00 31.14 H new ATOM 0 HG11 VAL A 5 11.334 -1.906 -8.939 1.00 73.03 H new ATOM 0 HG12 VAL A 5 10.218 -0.925 -9.919 1.00 73.03 H new ATOM 0 HG13 VAL A 5 10.510 -0.506 -8.214 1.00 73.03 H new ATOM 0 HG21 VAL A 5 10.462 -3.415 -7.187 1.00 43.00 H new ATOM 0 HG22 VAL A 5 9.600 -2.077 -6.392 1.00 43.00 H new ATOM 0 HG23 VAL A 5 8.710 -3.534 -6.894 1.00 43.00 H new ATOM 67 N TYR A 6 6.223 -3.044 -9.052 1.00 14.41 N ATOM 68 CA TYR A 6 5.125 -3.969 -8.797 1.00 12.43 C ATOM 69 C TYR A 6 5.633 -5.250 -8.143 1.00 12.13 C ATOM 70 O TYR A 6 6.281 -6.076 -8.786 1.00 43.34 O ATOM 71 CB TYR A 6 4.397 -4.302 -10.100 1.00 44.13 C ATOM 72 CG TYR A 6 3.607 -3.144 -10.666 1.00 11.31 C ATOM 73 CD1 TYR A 6 2.435 -2.713 -10.055 1.00 62.14 C ATOM 74 CD2 TYR A 6 4.031 -2.481 -11.811 1.00 13.32 C ATOM 75 CE1 TYR A 6 1.709 -1.656 -10.569 1.00 2.12 C ATOM 76 CE2 TYR A 6 3.312 -1.422 -12.330 1.00 50.44 C ATOM 77 CZ TYR A 6 2.152 -1.013 -11.706 1.00 71.10 C ATOM 78 OH TYR A 6 1.432 0.041 -12.221 1.00 62.43 O ATOM 0 H TYR A 6 6.495 -2.973 -10.032 1.00 14.41 H new ATOM 0 HA TYR A 6 4.428 -3.485 -8.113 1.00 12.43 H new ATOM 0 HB2 TYR A 6 5.127 -4.629 -10.841 1.00 44.13 H new ATOM 0 HB3 TYR A 6 3.722 -5.140 -9.925 1.00 44.13 H new ATOM 0 HD1 TYR A 6 2.086 -3.213 -9.163 1.00 62.14 H new ATOM 0 HD2 TYR A 6 4.938 -2.799 -12.304 1.00 13.32 H new ATOM 0 HE1 TYR A 6 0.799 -1.335 -10.083 1.00 2.12 H new ATOM 0 HE2 TYR A 6 3.656 -0.917 -13.220 1.00 50.44 H new ATOM 0 HH TYR A 6 1.881 0.383 -13.022 1.00 62.43 H new ATOM 88 N THR A 7 5.333 -5.410 -6.857 1.00 54.14 N ATOM 89 CA THR A 7 5.758 -6.589 -6.114 1.00 61.22 C ATOM 90 C THR A 7 4.648 -7.632 -6.056 1.00 21.41 C ATOM 91 O THR A 7 4.907 -8.834 -6.126 1.00 23.23 O ATOM 92 CB THR A 7 6.182 -6.226 -4.678 1.00 55.25 C ATOM 93 OG1 THR A 7 5.314 -5.215 -4.153 1.00 33.44 O ATOM 94 CG2 THR A 7 7.620 -5.732 -4.647 1.00 62.41 C ATOM 0 H THR A 7 4.797 -4.737 -6.309 1.00 54.14 H new ATOM 0 HA THR A 7 6.615 -7.004 -6.644 1.00 61.22 H new ATOM 0 HB THR A 7 6.109 -7.123 -4.063 1.00 55.25 H new ATOM 0 HG1 THR A 7 5.588 -4.990 -3.239 1.00 33.44 H new ATOM 0 HG21 THR A 7 7.897 -5.482 -3.623 1.00 62.41 H new ATOM 0 HG22 THR A 7 8.281 -6.514 -5.021 1.00 62.41 H new ATOM 0 HG23 THR A 7 7.714 -4.846 -5.275 1.00 62.41 H new ATOM 102 N CYS A 8 3.410 -7.166 -5.928 1.00 64.13 N ATOM 103 CA CYS A 8 2.260 -8.059 -5.861 1.00 14.41 C ATOM 104 C CYS A 8 1.461 -8.015 -7.160 1.00 71.44 C ATOM 105 O CYS A 8 1.807 -7.286 -8.090 1.00 23.30 O ATOM 106 CB CYS A 8 1.360 -7.677 -4.684 1.00 1.14 C ATOM 107 SG CYS A 8 2.101 -7.990 -3.049 1.00 45.13 S ATOM 0 H CYS A 8 3.178 -6.175 -5.869 1.00 64.13 H new ATOM 0 HA CYS A 8 2.628 -9.075 -5.715 1.00 14.41 H new ATOM 0 HB2 CYS A 8 1.109 -6.619 -4.761 1.00 1.14 H new ATOM 0 HB3 CYS A 8 0.425 -8.233 -4.760 1.00 1.14 H new ATOM 112 N ARG A 9 0.391 -8.801 -7.217 1.00 34.11 N ATOM 113 CA ARG A 9 -0.457 -8.854 -8.402 1.00 41.40 C ATOM 114 C ARG A 9 -1.682 -7.960 -8.234 1.00 50.54 C ATOM 115 O ARG A 9 -2.063 -7.589 -7.124 1.00 34.11 O ATOM 116 CB ARG A 9 -0.897 -10.293 -8.677 1.00 45.24 C ATOM 117 CG ARG A 9 0.060 -11.060 -9.576 1.00 33.44 C ATOM 118 CD ARG A 9 0.083 -12.541 -9.228 1.00 41.33 C ATOM 119 NE ARG A 9 1.071 -12.845 -8.197 1.00 21.51 N ATOM 120 CZ ARG A 9 2.382 -12.843 -8.411 1.00 60.25 C ATOM 121 NH1 ARG A 9 2.860 -12.553 -9.614 1.00 31.13 N ATOM 122 NH2 ARG A 9 3.218 -13.131 -7.422 1.00 10.00 N ATOM 0 H ARG A 9 0.091 -9.410 -6.456 1.00 34.11 H new ATOM 0 HA ARG A 9 0.124 -8.491 -9.250 1.00 41.40 H new ATOM 0 HB2 ARG A 9 -0.995 -10.822 -7.729 1.00 45.24 H new ATOM 0 HB3 ARG A 9 -1.885 -10.280 -9.138 1.00 45.24 H new ATOM 0 HG2 ARG A 9 -0.237 -10.934 -10.617 1.00 33.44 H new ATOM 0 HG3 ARG A 9 1.064 -10.646 -9.478 1.00 33.44 H new ATOM 0 HD2 ARG A 9 -0.905 -12.848 -8.885 1.00 41.33 H new ATOM 0 HD3 ARG A 9 0.304 -13.121 -10.124 1.00 41.33 H new ATOM 0 HE ARG A 9 0.736 -13.071 -7.261 1.00 21.51 H new ATOM 0 HH11 ARG A 9 2.220 -12.331 -10.377 1.00 31.13 H new ATOM 0 HH12 ARG A 9 3.867 -12.552 -9.776 1.00 31.13 H new ATOM 0 HH21 ARG A 9 2.854 -13.354 -6.496 1.00 10.00 H new ATOM 0 HH22 ARG A 9 4.224 -13.129 -7.588 1.00 10.00 H new ATOM 136 N PRO A 10 -2.314 -7.603 -9.363 1.00 22.33 N ATOM 137 CA PRO A 10 -3.505 -6.749 -9.367 1.00 42.40 C ATOM 138 C PRO A 10 -4.727 -7.454 -8.789 1.00 61.34 C ATOM 139 O PRO A 10 -4.748 -8.678 -8.666 1.00 34.11 O ATOM 140 CB PRO A 10 -3.716 -6.442 -10.852 1.00 31.32 C ATOM 141 CG PRO A 10 -3.083 -7.585 -11.568 1.00 44.42 C ATOM 142 CD PRO A 10 -1.915 -8.008 -10.721 1.00 64.11 C ATOM 0 HA PRO A 10 -3.372 -5.861 -8.749 1.00 42.40 H new ATOM 0 HB2 PRO A 10 -4.776 -6.362 -11.093 1.00 31.32 H new ATOM 0 HB3 PRO A 10 -3.253 -5.495 -11.130 1.00 31.32 H new ATOM 0 HG2 PRO A 10 -3.790 -8.405 -11.696 1.00 44.42 H new ATOM 0 HG3 PRO A 10 -2.755 -7.288 -12.564 1.00 44.42 H new ATOM 0 HD2 PRO A 10 -1.740 -9.082 -10.785 1.00 64.11 H new ATOM 0 HD3 PRO A 10 -0.994 -7.516 -11.033 1.00 64.11 H new ATOM 150 N GLY A 11 -5.744 -6.674 -8.437 1.00 51.32 N ATOM 151 CA GLY A 11 -6.956 -7.242 -7.877 1.00 71.31 C ATOM 152 C GLY A 11 -6.878 -7.406 -6.372 1.00 51.21 C ATOM 153 O GLY A 11 -7.786 -6.996 -5.650 1.00 11.13 O ATOM 0 H GLY A 11 -5.750 -5.658 -8.530 1.00 51.32 H new ATOM 0 HA2 GLY A 11 -7.802 -6.602 -8.126 1.00 71.31 H new ATOM 0 HA3 GLY A 11 -7.144 -8.213 -8.336 1.00 71.31 H new ATOM 157 N GLN A 12 -5.792 -8.008 -5.899 1.00 45.34 N ATOM 158 CA GLN A 12 -5.601 -8.226 -4.470 1.00 64.44 C ATOM 159 C GLN A 12 -5.453 -6.900 -3.732 1.00 30.32 C ATOM 160 O GLN A 12 -4.745 -6.000 -4.184 1.00 60.04 O ATOM 161 CB GLN A 12 -4.368 -9.099 -4.227 1.00 33.32 C ATOM 162 CG GLN A 12 -4.638 -10.588 -4.375 1.00 53.04 C ATOM 163 CD GLN A 12 -5.370 -11.170 -3.182 1.00 62.31 C ATOM 164 OE1 GLN A 12 -4.752 -11.704 -2.260 1.00 42.23 O ATOM 165 NE2 GLN A 12 -6.694 -11.071 -3.193 1.00 1.22 N ATOM 0 H GLN A 12 -5.031 -8.353 -6.484 1.00 45.34 H new ATOM 0 HA GLN A 12 -6.483 -8.738 -4.085 1.00 64.44 H new ATOM 0 HB2 GLN A 12 -3.584 -8.809 -4.927 1.00 33.32 H new ATOM 0 HB3 GLN A 12 -3.988 -8.905 -3.224 1.00 33.32 H new ATOM 0 HG2 GLN A 12 -5.227 -10.759 -5.276 1.00 53.04 H new ATOM 0 HG3 GLN A 12 -3.692 -11.113 -4.508 1.00 53.04 H new ATOM 0 HE21 GLN A 12 -7.165 -10.620 -3.977 1.00 1.22 H new ATOM 0 HE22 GLN A 12 -7.240 -11.445 -2.417 1.00 1.22 H new ATOM 174 N THR A 13 -6.127 -6.786 -2.591 1.00 44.53 N ATOM 175 CA THR A 13 -6.072 -5.569 -1.790 1.00 61.14 C ATOM 176 C THR A 13 -4.836 -5.554 -0.898 1.00 13.41 C ATOM 177 O THR A 13 -4.458 -6.576 -0.326 1.00 62.52 O ATOM 178 CB THR A 13 -7.328 -5.418 -0.912 1.00 21.14 C ATOM 179 OG1 THR A 13 -7.336 -4.130 -0.285 1.00 63.53 O ATOM 180 CG2 THR A 13 -7.378 -6.505 0.151 1.00 35.14 C ATOM 0 H THR A 13 -6.717 -7.521 -2.201 1.00 44.53 H new ATOM 0 HA THR A 13 -6.023 -4.733 -2.487 1.00 61.14 H new ATOM 0 HB THR A 13 -8.205 -5.516 -1.551 1.00 21.14 H new ATOM 0 HG1 THR A 13 -8.139 -4.041 0.270 1.00 63.53 H new ATOM 0 HG21 THR A 13 -8.274 -6.378 0.759 1.00 35.14 H new ATOM 0 HG22 THR A 13 -7.401 -7.483 -0.330 1.00 35.14 H new ATOM 0 HG23 THR A 13 -6.495 -6.434 0.786 1.00 35.14 H new ATOM 188 N CYS A 14 -4.211 -4.387 -0.782 1.00 22.05 N ATOM 189 CA CYS A 14 -3.017 -4.238 0.042 1.00 12.51 C ATOM 190 C CYS A 14 -3.386 -4.116 1.518 1.00 73.32 C ATOM 191 O CYS A 14 -4.015 -3.143 1.934 1.00 5.52 O ATOM 192 CB CYS A 14 -2.219 -3.009 -0.398 1.00 11.41 C ATOM 193 SG CYS A 14 -0.489 -3.001 0.174 1.00 75.51 S ATOM 0 H CYS A 14 -4.511 -3.531 -1.248 1.00 22.05 H new ATOM 0 HA CYS A 14 -2.402 -5.129 -0.089 1.00 12.51 H new ATOM 0 HB2 CYS A 14 -2.231 -2.952 -1.486 1.00 11.41 H new ATOM 0 HB3 CYS A 14 -2.717 -2.114 -0.027 1.00 11.41 H new ATOM 198 N CYS A 15 -2.991 -5.112 2.304 1.00 13.24 N ATOM 199 CA CYS A 15 -3.280 -5.118 3.733 1.00 23.54 C ATOM 200 C CYS A 15 -2.086 -4.601 4.532 1.00 73.24 C ATOM 201 O CYS A 15 -0.934 -4.854 4.179 1.00 32.21 O ATOM 202 CB CYS A 15 -3.642 -6.531 4.195 1.00 33.32 C ATOM 203 SG CYS A 15 -2.343 -7.771 3.887 1.00 53.30 S ATOM 0 H CYS A 15 -2.470 -5.925 1.976 1.00 13.24 H new ATOM 0 HA CYS A 15 -4.128 -4.456 3.910 1.00 23.54 H new ATOM 0 HB2 CYS A 15 -3.861 -6.508 5.263 1.00 33.32 H new ATOM 0 HB3 CYS A 15 -4.555 -6.844 3.689 1.00 33.32 H new ATOM 208 N ARG A 16 -2.371 -3.876 5.608 1.00 32.13 N ATOM 209 CA ARG A 16 -1.322 -3.322 6.456 1.00 72.50 C ATOM 210 C ARG A 16 -1.186 -4.125 7.747 1.00 54.41 C ATOM 211 O ARG A 16 -0.970 -3.562 8.819 1.00 34.25 O ATOM 212 CB ARG A 16 -1.620 -1.858 6.782 1.00 13.10 C ATOM 213 CG ARG A 16 -0.383 -1.047 7.130 1.00 24.32 C ATOM 214 CD ARG A 16 -0.732 0.168 7.975 1.00 70.10 C ATOM 215 NE ARG A 16 0.360 0.546 8.868 1.00 41.22 N ATOM 216 CZ ARG A 16 0.377 1.673 9.572 1.00 63.34 C ATOM 217 NH1 ARG A 16 -0.633 2.527 9.487 1.00 74.40 N ATOM 218 NH2 ARG A 16 1.407 1.947 10.363 1.00 71.45 N ATOM 0 H ARG A 16 -3.319 -3.658 5.914 1.00 32.13 H new ATOM 0 HA ARG A 16 -0.380 -3.381 5.911 1.00 72.50 H new ATOM 0 HB2 ARG A 16 -2.117 -1.398 5.928 1.00 13.10 H new ATOM 0 HB3 ARG A 16 -2.319 -1.816 7.618 1.00 13.10 H new ATOM 0 HG2 ARG A 16 0.325 -1.676 7.670 1.00 24.32 H new ATOM 0 HG3 ARG A 16 0.111 -0.724 6.214 1.00 24.32 H new ATOM 0 HD2 ARG A 16 -0.973 1.007 7.322 1.00 70.10 H new ATOM 0 HD3 ARG A 16 -1.625 -0.044 8.564 1.00 70.10 H new ATOM 0 HE ARG A 16 1.153 -0.090 8.956 1.00 41.22 H new ATOM 0 HH11 ARG A 16 -1.426 2.320 8.880 1.00 74.40 H new ATOM 0 HH12 ARG A 16 -0.617 3.391 10.029 1.00 74.40 H new ATOM 0 HH21 ARG A 16 2.186 1.292 10.431 1.00 71.45 H new ATOM 0 HH22 ARG A 16 1.419 2.812 10.903 1.00 71.45 H new ATOM 232 N GLY A 17 -1.315 -5.443 7.635 1.00 74.33 N ATOM 233 CA GLY A 17 -1.205 -6.301 8.800 1.00 21.20 C ATOM 234 C GLY A 17 0.208 -6.359 9.346 1.00 41.14 C ATOM 235 O GLY A 17 0.542 -5.656 10.301 1.00 62.25 O ATOM 0 H GLY A 17 -1.494 -5.932 6.758 1.00 74.33 H new ATOM 0 HA2 GLY A 17 -1.877 -5.940 9.578 1.00 21.20 H new ATOM 0 HA3 GLY A 17 -1.532 -7.307 8.538 1.00 21.20 H new ATOM 239 N LEU A 18 1.040 -7.199 8.740 1.00 4.12 N ATOM 240 CA LEU A 18 2.426 -7.347 9.172 1.00 31.41 C ATOM 241 C LEU A 18 3.118 -5.991 9.258 1.00 50.24 C ATOM 242 O LEU A 18 2.626 -4.996 8.723 1.00 64.42 O ATOM 243 CB LEU A 18 3.186 -8.261 8.209 1.00 51.33 C ATOM 244 CG LEU A 18 2.874 -9.754 8.312 1.00 11.04 C ATOM 245 CD1 LEU A 18 1.618 -10.093 7.524 1.00 1.14 C ATOM 246 CD2 LEU A 18 4.053 -10.581 7.821 1.00 3.41 C ATOM 0 H LEU A 18 0.780 -7.788 7.949 1.00 4.12 H new ATOM 0 HA LEU A 18 2.425 -7.796 10.165 1.00 31.41 H new ATOM 0 HB2 LEU A 18 2.976 -7.936 7.190 1.00 51.33 H new ATOM 0 HB3 LEU A 18 4.254 -8.121 8.374 1.00 51.33 H new ATOM 0 HG LEU A 18 2.697 -9.997 9.360 1.00 11.04 H new ATOM 0 HD11 LEU A 18 1.412 -11.160 7.609 1.00 1.14 H new ATOM 0 HD12 LEU A 18 0.775 -9.528 7.922 1.00 1.14 H new ATOM 0 HD13 LEU A 18 1.766 -9.835 6.475 1.00 1.14 H new ATOM 0 HD21 LEU A 18 3.813 -11.641 7.902 1.00 3.41 H new ATOM 0 HD22 LEU A 18 4.262 -10.335 6.780 1.00 3.41 H new ATOM 0 HD23 LEU A 18 4.930 -10.361 8.429 1.00 3.41 H new ATOM 258 N HIS A 19 4.263 -5.958 9.932 1.00 0.20 N ATOM 259 CA HIS A 19 5.025 -4.723 10.085 1.00 32.41 C ATOM 260 C HIS A 19 5.256 -4.057 8.732 1.00 3.45 C ATOM 261 O HIS A 19 5.259 -2.831 8.626 1.00 62.02 O ATOM 262 CB HIS A 19 6.366 -5.007 10.763 1.00 74.41 C ATOM 263 CG HIS A 19 7.225 -5.975 10.009 1.00 72.11 C ATOM 264 ND1 HIS A 19 8.217 -5.579 9.137 1.00 22.52 N ATOM 265 CD2 HIS A 19 7.237 -7.329 10.001 1.00 0.44 C ATOM 266 CE1 HIS A 19 8.802 -6.648 8.625 1.00 55.34 C ATOM 267 NE2 HIS A 19 8.226 -7.722 9.133 1.00 35.12 N ATOM 0 H HIS A 19 4.684 -6.772 10.381 1.00 0.20 H new ATOM 0 HA HIS A 19 4.447 -4.043 10.711 1.00 32.41 H new ATOM 0 HB2 HIS A 19 6.909 -4.069 10.883 1.00 74.41 H new ATOM 0 HB3 HIS A 19 6.182 -5.399 11.763 1.00 74.41 H new ATOM 0 HD2 HIS A 19 6.589 -7.979 10.571 1.00 0.44 H new ATOM 0 HE1 HIS A 19 9.613 -6.644 7.912 1.00 55.34 H new ATOM 0 HE2 HIS A 19 8.475 -8.687 8.916 1.00 35.12 H new ATOM 275 N GLY A 20 5.451 -4.873 7.701 1.00 10.10 N ATOM 276 CA GLY A 20 5.682 -4.344 6.370 1.00 54.25 C ATOM 277 C GLY A 20 4.456 -4.448 5.484 1.00 13.51 C ATOM 278 O GLY A 20 3.753 -5.458 5.501 1.00 71.41 O ATOM 0 H GLY A 20 5.453 -5.891 7.764 1.00 10.10 H new ATOM 0 HA2 GLY A 20 5.985 -3.300 6.445 1.00 54.25 H new ATOM 0 HA3 GLY A 20 6.508 -4.883 5.906 1.00 54.25 H new ATOM 282 N TYR A 21 4.197 -3.400 4.710 1.00 51.32 N ATOM 283 CA TYR A 21 3.045 -3.375 3.817 1.00 73.44 C ATOM 284 C TYR A 21 3.012 -4.620 2.935 1.00 23.33 C ATOM 285 O TYR A 21 3.966 -4.909 2.213 1.00 13.22 O ATOM 286 CB TYR A 21 3.076 -2.120 2.944 1.00 41.33 C ATOM 287 CG TYR A 21 2.393 -0.927 3.574 1.00 5.20 C ATOM 288 CD1 TYR A 21 3.091 -0.066 4.413 1.00 53.23 C ATOM 289 CD2 TYR A 21 1.051 -0.661 3.332 1.00 64.30 C ATOM 290 CE1 TYR A 21 2.471 1.025 4.991 1.00 21.14 C ATOM 291 CE2 TYR A 21 0.424 0.428 3.905 1.00 21.22 C ATOM 292 CZ TYR A 21 1.138 1.268 4.734 1.00 30.23 C ATOM 293 OH TYR A 21 0.516 2.353 5.308 1.00 23.13 O ATOM 0 H TYR A 21 4.770 -2.556 4.683 1.00 51.32 H new ATOM 0 HA TYR A 21 2.144 -3.361 4.430 1.00 73.44 H new ATOM 0 HB2 TYR A 21 4.113 -1.863 2.729 1.00 41.33 H new ATOM 0 HB3 TYR A 21 2.598 -2.340 1.989 1.00 41.33 H new ATOM 0 HD1 TYR A 21 4.135 -0.253 4.616 1.00 53.23 H new ATOM 0 HD2 TYR A 21 0.488 -1.317 2.685 1.00 64.30 H new ATOM 0 HE1 TYR A 21 3.027 1.684 5.641 1.00 21.14 H new ATOM 0 HE2 TYR A 21 -0.620 0.621 3.705 1.00 21.22 H new ATOM 0 HH TYR A 21 -0.421 2.381 5.024 1.00 23.13 H new ATOM 303 N GLY A 22 1.906 -5.355 3.000 1.00 12.13 N ATOM 304 CA GLY A 22 1.768 -6.560 2.204 1.00 73.13 C ATOM 305 C GLY A 22 0.450 -6.614 1.457 1.00 14.13 C ATOM 306 O GLY A 22 -0.402 -5.740 1.623 1.00 75.40 O ATOM 0 H GLY A 22 1.103 -5.137 3.590 1.00 12.13 H new ATOM 0 HA2 GLY A 22 2.589 -6.616 1.490 1.00 73.13 H new ATOM 0 HA3 GLY A 22 1.850 -7.432 2.853 1.00 73.13 H new ATOM 310 N CYS A 23 0.281 -7.641 0.631 1.00 14.03 N ATOM 311 CA CYS A 23 -0.942 -7.805 -0.146 1.00 0.03 C ATOM 312 C CYS A 23 -1.699 -9.056 0.290 1.00 74.24 C ATOM 313 O CYS A 23 -1.173 -10.168 0.227 1.00 41.43 O ATOM 314 CB CYS A 23 -0.615 -7.887 -1.638 1.00 55.42 C ATOM 315 SG CYS A 23 0.648 -9.131 -2.056 1.00 53.10 S ATOM 0 H CYS A 23 0.976 -8.373 0.482 1.00 14.03 H new ATOM 0 HA CYS A 23 -1.577 -6.937 0.033 1.00 0.03 H new ATOM 0 HB2 CYS A 23 -1.529 -8.114 -2.187 1.00 55.42 H new ATOM 0 HB3 CYS A 23 -0.273 -6.909 -1.978 1.00 55.42 H new ATOM 320 N CYS A 24 -2.938 -8.867 0.731 1.00 34.31 N ATOM 321 CA CYS A 24 -3.770 -9.979 1.177 1.00 4.22 C ATOM 322 C CYS A 24 -4.863 -10.284 0.158 1.00 52.24 C ATOM 323 O CYS A 24 -6.052 -10.185 0.460 1.00 14.24 O ATOM 324 CB CYS A 24 -4.398 -9.660 2.535 1.00 22.14 C ATOM 325 SG CYS A 24 -3.202 -9.580 3.907 1.00 20.34 S ATOM 0 H CYS A 24 -3.389 -7.954 0.789 1.00 34.31 H new ATOM 0 HA CYS A 24 -3.134 -10.859 1.275 1.00 4.22 H new ATOM 0 HB2 CYS A 24 -4.920 -8.706 2.467 1.00 22.14 H new ATOM 0 HB3 CYS A 24 -5.147 -10.418 2.764 1.00 22.14 H new