USER MOD reduce.3.24.130724 H: found=0, std=0, add=449, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 451 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 Set 1.1: A 12 THR OG1 : rot -150:sc= 1.03 USER MOD Set 1.2: A 15 SER OG : rot 126:sc= 1.22 USER MOD Single : A 1 ALA N :NH3+ 129:sc= 0.0629 (180deg=0) USER MOD Single : A 2 THR OG1 : rot -150:sc= 0 USER MOD Single : A 4 TYR OH : rot 180:sc= -0.977 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 161:sc= 1.22 USER MOD Single : A 23 SER OG : rot 16:sc= 0.907 USER MOD Single : A 27 TYR OH : rot 180:sc= 0.0105 USER MOD Single : B 102 THR OG1 : rot -150:sc= 0 USER MOD Single : B 104 TYR OH : rot 180:sc= -0.246 USER MOD Single : B 107 THR OG1 : rot 180:sc= 0.00397 USER MOD Single : B 115 SER OG : rot 29:sc= 0.176 USER MOD Single : B 117 SER OG : rot 121:sc= 1.44 USER MOD Single : B 123 SER OG : rot 14:sc= 0.949 USER MOD Single : B 127 TYR OH : rot 180:sc= 0.109 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -11.665 -1.198 5.322 1.00 23.52 N ATOM 2 CA ALA A 1 -10.951 -1.119 4.053 1.00 54.12 C ATOM 3 C ALA A 1 -9.948 -2.249 3.961 1.00 12.31 C ATOM 4 O ALA A 1 -9.381 -2.672 4.981 1.00 42.32 O ATOM 5 CB ALA A 1 -10.233 0.230 3.912 1.00 60.55 C ATOM 0 H1 ALA A 1 -11.633 -0.273 5.797 1.00 23.52 H new ATOM 0 H2 ALA A 1 -12.655 -1.463 5.147 1.00 23.52 H new ATOM 0 H3 ALA A 1 -11.217 -1.914 5.929 1.00 23.52 H new ATOM 0 HA ALA A 1 -11.675 -1.207 3.243 1.00 54.12 H new ATOM 0 HB1 ALA A 1 -9.708 0.265 2.958 1.00 60.55 H new ATOM 0 HB2 ALA A 1 -10.964 1.037 3.953 1.00 60.55 H new ATOM 0 HB3 ALA A 1 -9.516 0.347 4.725 1.00 60.55 H new ATOM 13 N THR A 2 -9.729 -2.751 2.768 1.00 34.41 N ATOM 14 CA THR A 2 -8.751 -3.779 2.561 1.00 64.32 C ATOM 15 C THR A 2 -7.901 -3.437 1.364 1.00 64.22 C ATOM 16 O THR A 2 -8.374 -3.450 0.218 1.00 32.23 O ATOM 17 CB THR A 2 -9.406 -5.161 2.387 1.00 11.34 C ATOM 18 OG1 THR A 2 -10.250 -5.432 3.522 1.00 51.22 O ATOM 19 CG2 THR A 2 -8.349 -6.259 2.275 1.00 52.14 C ATOM 0 H THR A 2 -10.222 -2.458 1.924 1.00 34.41 H new ATOM 0 HA THR A 2 -8.119 -3.832 3.448 1.00 64.32 H new ATOM 0 HB THR A 2 -9.995 -5.151 1.470 1.00 11.34 H new ATOM 0 HG1 THR A 2 -10.283 -6.398 3.681 1.00 51.22 H new ATOM 0 HG21 THR A 2 -8.839 -7.225 2.153 1.00 52.14 H new ATOM 0 HG22 THR A 2 -7.712 -6.064 1.413 1.00 52.14 H new ATOM 0 HG23 THR A 2 -7.741 -6.272 3.180 1.00 52.14 H new ATOM 27 N CYS A 3 -6.657 -3.147 1.631 1.00 52.44 N ATOM 28 CA CYS A 3 -5.721 -2.759 0.618 1.00 41.03 C ATOM 29 C CYS A 3 -4.495 -3.653 0.789 1.00 23.32 C ATOM 30 O CYS A 3 -4.360 -4.324 1.824 1.00 5.44 O ATOM 31 CB CYS A 3 -5.297 -1.284 0.819 1.00 62.11 C ATOM 32 SG CYS A 3 -6.646 -0.032 1.105 1.00 3.40 S ATOM 0 H CYS A 3 -6.262 -3.175 2.571 1.00 52.44 H new ATOM 0 HA CYS A 3 -6.163 -2.860 -0.373 1.00 41.03 H new ATOM 0 HB2 CYS A 3 -4.615 -1.243 1.668 1.00 62.11 H new ATOM 0 HB3 CYS A 3 -4.731 -0.974 -0.060 1.00 62.11 H new ATOM 37 N TYR A 4 -3.607 -3.668 -0.178 1.00 21.31 N ATOM 38 CA TYR A 4 -2.411 -4.486 -0.102 1.00 24.25 C ATOM 39 C TYR A 4 -1.361 -3.986 -1.053 1.00 44.42 C ATOM 40 O TYR A 4 -1.677 -3.289 -2.031 1.00 70.43 O ATOM 41 CB TYR A 4 -2.715 -5.977 -0.323 1.00 34.44 C ATOM 42 CG TYR A 4 -3.506 -6.276 -1.566 1.00 23.04 C ATOM 43 CD1 TYR A 4 -2.898 -6.333 -2.807 1.00 11.45 C ATOM 44 CD2 TYR A 4 -4.870 -6.508 -1.487 1.00 40.23 C ATOM 45 CE1 TYR A 4 -3.618 -6.618 -3.934 1.00 11.20 C ATOM 46 CE2 TYR A 4 -5.609 -6.789 -2.602 1.00 62.44 C ATOM 47 CZ TYR A 4 -4.994 -6.850 -3.824 1.00 30.44 C ATOM 48 OH TYR A 4 -5.742 -7.151 -4.936 1.00 33.11 O ATOM 0 H TYR A 4 -3.688 -3.120 -1.034 1.00 21.31 H new ATOM 0 HA TYR A 4 -2.017 -4.397 0.910 1.00 24.25 H new ATOM 0 HB2 TYR A 4 -1.773 -6.524 -0.367 1.00 34.44 H new ATOM 0 HB3 TYR A 4 -3.263 -6.355 0.540 1.00 34.44 H new ATOM 0 HD1 TYR A 4 -1.837 -6.149 -2.887 1.00 11.45 H new ATOM 0 HD2 TYR A 4 -5.359 -6.466 -0.525 1.00 40.23 H new ATOM 0 HE1 TYR A 4 -3.131 -6.664 -4.897 1.00 11.20 H new ATOM 0 HE2 TYR A 4 -6.672 -6.962 -2.520 1.00 62.44 H new ATOM 0 HH TYR A 4 -6.678 -7.282 -4.675 1.00 33.11 H new ATOM 58 N CYS A 5 -0.135 -4.322 -0.768 1.00 53.41 N ATOM 59 CA CYS A 5 0.978 -3.880 -1.551 1.00 32.12 C ATOM 60 C CYS A 5 1.315 -4.955 -2.591 1.00 51.12 C ATOM 61 O CYS A 5 1.926 -5.987 -2.266 1.00 31.12 O ATOM 62 CB CYS A 5 2.176 -3.632 -0.626 1.00 61.05 C ATOM 63 SG CYS A 5 1.780 -2.589 0.817 1.00 23.23 S ATOM 0 H CYS A 5 0.120 -4.915 0.022 1.00 53.41 H new ATOM 0 HA CYS A 5 0.734 -2.952 -2.068 1.00 32.12 H new ATOM 0 HB2 CYS A 5 2.559 -4.591 -0.277 1.00 61.05 H new ATOM 0 HB3 CYS A 5 2.974 -3.159 -1.198 1.00 61.05 H new ATOM 68 N ARG A 6 0.875 -4.753 -3.819 1.00 3.22 N ATOM 69 CA ARG A 6 1.108 -5.729 -4.869 1.00 3.11 C ATOM 70 C ARG A 6 2.406 -5.381 -5.594 1.00 25.42 C ATOM 71 O ARG A 6 2.743 -4.210 -5.738 1.00 20.00 O ATOM 72 CB ARG A 6 -0.075 -5.795 -5.874 1.00 60.41 C ATOM 73 CG ARG A 6 -0.255 -4.547 -6.707 1.00 55.23 C ATOM 74 CD ARG A 6 -1.383 -4.657 -7.706 1.00 74.11 C ATOM 75 NE ARG A 6 -1.209 -3.739 -8.860 1.00 21.53 N ATOM 76 CZ ARG A 6 -2.181 -3.188 -9.624 1.00 11.22 C ATOM 77 NH1 ARG A 6 -3.445 -3.254 -9.269 1.00 43.44 N ATOM 78 NH2 ARG A 6 -1.855 -2.580 -10.748 1.00 0.42 N ATOM 0 H ARG A 6 0.356 -3.926 -4.114 1.00 3.22 H new ATOM 0 HA ARG A 6 1.191 -6.715 -4.411 1.00 3.11 H new ATOM 0 HB2 ARG A 6 0.077 -6.644 -6.541 1.00 60.41 H new ATOM 0 HB3 ARG A 6 -0.995 -5.985 -5.322 1.00 60.41 H new ATOM 0 HG2 ARG A 6 -0.444 -3.701 -6.046 1.00 55.23 H new ATOM 0 HG3 ARG A 6 0.673 -4.335 -7.238 1.00 55.23 H new ATOM 0 HD2 ARG A 6 -1.445 -5.683 -8.068 1.00 74.11 H new ATOM 0 HD3 ARG A 6 -2.328 -4.436 -7.209 1.00 74.11 H new ATOM 0 HE ARG A 6 -0.249 -3.496 -9.105 1.00 21.53 H new ATOM 0 HH11 ARG A 6 -3.708 -3.727 -8.404 1.00 43.44 H new ATOM 0 HH12 ARG A 6 -4.163 -2.832 -9.858 1.00 43.44 H new ATOM 0 HH21 ARG A 6 -0.878 -2.528 -11.035 1.00 0.42 H new ATOM 0 HH22 ARG A 6 -2.580 -2.162 -11.331 1.00 0.42 H new ATOM 92 N THR A 7 3.107 -6.371 -6.052 1.00 20.14 N ATOM 93 CA THR A 7 4.383 -6.169 -6.703 1.00 71.13 C ATOM 94 C THR A 7 4.230 -5.987 -8.217 1.00 43.14 C ATOM 95 O THR A 7 5.224 -5.881 -8.947 1.00 23.11 O ATOM 96 CB THR A 7 5.317 -7.359 -6.417 1.00 32.34 C ATOM 97 OG1 THR A 7 4.689 -8.578 -6.843 1.00 42.31 O ATOM 98 CG2 THR A 7 5.610 -7.452 -4.933 1.00 22.25 C ATOM 0 H THR A 7 2.818 -7.347 -5.990 1.00 20.14 H new ATOM 0 HA THR A 7 4.815 -5.254 -6.297 1.00 71.13 H new ATOM 0 HB THR A 7 6.249 -7.208 -6.961 1.00 32.34 H new ATOM 0 HG1 THR A 7 5.286 -9.334 -6.662 1.00 42.31 H new ATOM 0 HG21 THR A 7 6.271 -8.298 -4.745 1.00 22.25 H new ATOM 0 HG22 THR A 7 6.092 -6.533 -4.599 1.00 22.25 H new ATOM 0 HG23 THR A 7 4.678 -7.592 -4.386 1.00 22.25 H new ATOM 106 N GLY A 8 3.000 -5.946 -8.681 1.00 24.03 N ATOM 107 CA GLY A 8 2.758 -5.818 -10.083 1.00 64.01 C ATOM 108 C GLY A 8 1.321 -5.537 -10.352 1.00 5.13 C ATOM 109 O GLY A 8 0.917 -4.378 -10.400 1.00 64.44 O ATOM 0 H GLY A 8 2.162 -6.000 -8.103 1.00 24.03 H new ATOM 0 HA2 GLY A 8 3.372 -5.014 -10.490 1.00 64.01 H new ATOM 0 HA3 GLY A 8 3.055 -6.735 -10.592 1.00 64.01 H new ATOM 113 N ARG A 9 0.538 -6.579 -10.471 1.00 23.21 N ATOM 114 CA ARG A 9 -0.877 -6.456 -10.760 1.00 62.12 C ATOM 115 C ARG A 9 -1.678 -7.192 -9.689 1.00 62.12 C ATOM 116 O ARG A 9 -1.104 -7.846 -8.824 1.00 71.21 O ATOM 117 CB ARG A 9 -1.204 -7.078 -12.114 1.00 31.05 C ATOM 118 CG ARG A 9 -0.898 -8.562 -12.174 1.00 44.51 C ATOM 119 CD ARG A 9 -1.273 -9.184 -13.501 1.00 53.45 C ATOM 120 NE ARG A 9 -1.004 -10.624 -13.498 1.00 71.33 N ATOM 121 CZ ARG A 9 -1.176 -11.456 -14.527 1.00 25.33 C ATOM 122 NH1 ARG A 9 -1.603 -11.008 -15.699 1.00 50.14 N ATOM 123 NH2 ARG A 9 -0.904 -12.744 -14.375 1.00 35.35 N ATOM 0 H ARG A 9 0.860 -7.542 -10.371 1.00 23.21 H new ATOM 0 HA ARG A 9 -1.135 -5.397 -10.775 1.00 62.12 H new ATOM 0 HB2 ARG A 9 -2.260 -6.921 -12.334 1.00 31.05 H new ATOM 0 HB3 ARG A 9 -0.637 -6.564 -12.890 1.00 31.05 H new ATOM 0 HG2 ARG A 9 0.166 -8.717 -11.993 1.00 44.51 H new ATOM 0 HG3 ARG A 9 -1.435 -9.072 -11.374 1.00 44.51 H new ATOM 0 HD2 ARG A 9 -2.329 -9.008 -13.704 1.00 53.45 H new ATOM 0 HD3 ARG A 9 -0.710 -8.706 -14.303 1.00 53.45 H new ATOM 0 HE ARG A 9 -0.653 -11.028 -12.630 1.00 71.33 H new ATOM 0 HH11 ARG A 9 -1.805 -10.016 -15.823 1.00 50.14 H new ATOM 0 HH12 ARG A 9 -1.730 -11.655 -16.477 1.00 50.14 H new ATOM 0 HH21 ARG A 9 -0.566 -13.091 -13.477 1.00 35.35 H new ATOM 0 HH22 ARG A 9 -1.032 -13.388 -15.156 1.00 35.35 H new ATOM 137 N CYS A 10 -2.977 -7.074 -9.744 1.00 55.24 N ATOM 138 CA CYS A 10 -3.854 -7.758 -8.841 1.00 52.42 C ATOM 139 C CYS A 10 -5.103 -8.096 -9.597 1.00 70.51 C ATOM 140 O CYS A 10 -5.278 -7.589 -10.721 1.00 62.35 O ATOM 141 CB CYS A 10 -4.129 -6.953 -7.553 1.00 21.03 C ATOM 142 SG CYS A 10 -4.799 -5.294 -7.771 1.00 14.42 S ATOM 0 H CYS A 10 -3.460 -6.491 -10.428 1.00 55.24 H new ATOM 0 HA CYS A 10 -3.381 -8.673 -8.485 1.00 52.42 H new ATOM 0 HB2 CYS A 10 -4.823 -7.523 -6.936 1.00 21.03 H new ATOM 0 HB3 CYS A 10 -3.197 -6.874 -6.994 1.00 21.03 H new ATOM 147 N ALA A 11 -5.981 -8.917 -9.022 1.00 51.54 N ATOM 148 CA ALA A 11 -7.156 -9.384 -9.747 1.00 4.31 C ATOM 149 C ALA A 11 -8.110 -8.234 -9.967 1.00 71.42 C ATOM 150 O ALA A 11 -8.898 -8.237 -10.914 1.00 34.24 O ATOM 151 CB ALA A 11 -7.841 -10.506 -8.980 1.00 50.20 C ATOM 0 H ALA A 11 -5.901 -9.268 -8.068 1.00 51.54 H new ATOM 0 HA ALA A 11 -6.844 -9.774 -10.716 1.00 4.31 H new ATOM 0 HB1 ALA A 11 -8.717 -10.844 -9.534 1.00 50.20 H new ATOM 0 HB2 ALA A 11 -7.147 -11.338 -8.855 1.00 50.20 H new ATOM 0 HB3 ALA A 11 -8.150 -10.141 -8.001 1.00 50.20 H new ATOM 157 N THR A 12 -8.029 -7.247 -9.113 1.00 20.01 N ATOM 158 CA THR A 12 -8.719 -6.030 -9.347 1.00 42.54 C ATOM 159 C THR A 12 -7.790 -5.128 -10.222 1.00 13.43 C ATOM 160 O THR A 12 -6.994 -4.295 -9.731 1.00 62.25 O ATOM 161 CB THR A 12 -9.177 -5.348 -8.012 1.00 60.33 C ATOM 162 OG1 THR A 12 -9.905 -4.154 -8.271 1.00 23.23 O ATOM 163 CG2 THR A 12 -8.000 -5.047 -7.089 1.00 61.13 C ATOM 0 H THR A 12 -7.487 -7.274 -8.249 1.00 20.01 H new ATOM 0 HA THR A 12 -9.649 -6.212 -9.886 1.00 42.54 H new ATOM 0 HB THR A 12 -9.829 -6.059 -7.505 1.00 60.33 H new ATOM 0 HG1 THR A 12 -9.773 -3.524 -7.532 1.00 23.23 H new ATOM 0 HG21 THR A 12 -8.365 -4.575 -6.177 1.00 61.13 H new ATOM 0 HG22 THR A 12 -7.488 -5.976 -6.837 1.00 61.13 H new ATOM 0 HG23 THR A 12 -7.305 -4.375 -7.593 1.00 61.13 H new ATOM 171 N ARG A 13 -7.831 -5.373 -11.514 1.00 63.31 N ATOM 172 CA ARG A 13 -6.928 -4.729 -12.442 1.00 24.32 C ATOM 173 C ARG A 13 -7.045 -3.226 -12.479 1.00 73.13 C ATOM 174 O ARG A 13 -8.109 -2.662 -12.698 1.00 32.35 O ATOM 175 CB ARG A 13 -6.997 -5.326 -13.842 1.00 23.23 C ATOM 176 CG ARG A 13 -5.768 -6.142 -14.262 1.00 1.32 C ATOM 177 CD ARG A 13 -4.495 -5.283 -14.277 1.00 52.13 C ATOM 178 NE ARG A 13 -3.352 -5.984 -14.884 1.00 23.44 N ATOM 179 CZ ARG A 13 -2.131 -5.444 -15.085 1.00 3.41 C ATOM 180 NH1 ARG A 13 -1.844 -4.233 -14.636 1.00 31.43 N ATOM 181 NH2 ARG A 13 -1.201 -6.127 -15.731 1.00 34.43 N ATOM 0 H ARG A 13 -8.488 -6.021 -11.949 1.00 63.31 H new ATOM 0 HA ARG A 13 -5.937 -4.941 -12.042 1.00 24.32 H new ATOM 0 HB2 ARG A 13 -7.877 -5.966 -13.905 1.00 23.23 H new ATOM 0 HB3 ARG A 13 -7.139 -4.517 -14.559 1.00 23.23 H new ATOM 0 HG2 ARG A 13 -5.635 -6.979 -13.576 1.00 1.32 H new ATOM 0 HG3 ARG A 13 -5.933 -6.565 -15.253 1.00 1.32 H new ATOM 0 HD2 ARG A 13 -4.688 -4.363 -14.828 1.00 52.13 H new ATOM 0 HD3 ARG A 13 -4.241 -4.996 -13.256 1.00 52.13 H new ATOM 0 HE ARG A 13 -3.493 -6.951 -15.175 1.00 23.44 H new ATOM 0 HH11 ARG A 13 -2.549 -3.696 -14.131 1.00 31.43 H new ATOM 0 HH12 ARG A 13 -0.918 -3.837 -14.795 1.00 31.43 H new ATOM 0 HH21 ARG A 13 -1.405 -7.064 -16.079 1.00 34.43 H new ATOM 0 HH22 ARG A 13 -0.279 -5.717 -15.882 1.00 34.43 H new ATOM 195 N GLU A 14 -5.913 -2.611 -12.234 1.00 10.32 N ATOM 196 CA GLU A 14 -5.704 -1.178 -12.274 1.00 53.04 C ATOM 197 C GLU A 14 -6.564 -0.368 -11.324 1.00 4.42 C ATOM 198 O GLU A 14 -6.745 0.822 -11.509 1.00 35.22 O ATOM 199 CB GLU A 14 -5.713 -0.643 -13.694 1.00 61.34 C ATOM 200 CG GLU A 14 -4.662 -1.321 -14.558 1.00 73.53 C ATOM 201 CD GLU A 14 -3.294 -1.337 -13.898 1.00 1.14 C ATOM 202 OE1 GLU A 14 -2.998 -2.311 -13.149 1.00 42.54 O ATOM 203 OE2 GLU A 14 -2.507 -0.407 -14.098 1.00 23.22 O ATOM 0 H GLU A 14 -5.065 -3.122 -11.988 1.00 10.32 H new ATOM 0 HA GLU A 14 -4.698 -1.035 -11.879 1.00 53.04 H new ATOM 0 HB2 GLU A 14 -6.699 -0.795 -14.134 1.00 61.34 H new ATOM 0 HB3 GLU A 14 -5.533 0.432 -13.679 1.00 61.34 H new ATOM 0 HG2 GLU A 14 -4.973 -2.344 -14.768 1.00 73.53 H new ATOM 0 HG3 GLU A 14 -4.595 -0.805 -15.516 1.00 73.53 H new ATOM 210 N SER A 15 -7.030 -0.992 -10.273 1.00 33.31 N ATOM 211 CA SER A 15 -7.672 -0.273 -9.182 1.00 72.21 C ATOM 212 C SER A 15 -6.555 0.249 -8.253 1.00 73.11 C ATOM 213 O SER A 15 -6.627 0.162 -7.026 1.00 30.11 O ATOM 214 CB SER A 15 -8.592 -1.230 -8.451 1.00 72.24 C ATOM 215 OG SER A 15 -9.537 -1.784 -9.358 1.00 34.12 O ATOM 0 H SER A 15 -6.980 -2.002 -10.141 1.00 33.31 H new ATOM 0 HA SER A 15 -8.267 0.567 -9.539 1.00 72.21 H new ATOM 0 HB2 SER A 15 -8.009 -2.027 -7.989 1.00 72.24 H new ATOM 0 HB3 SER A 15 -9.110 -0.707 -7.647 1.00 72.24 H new ATOM 0 HG SER A 15 -9.501 -2.762 -9.311 1.00 34.12 H new ATOM 221 N LEU A 16 -5.548 0.828 -8.891 1.00 71.15 N ATOM 222 CA LEU A 16 -4.339 1.299 -8.280 1.00 33.42 C ATOM 223 C LEU A 16 -4.621 2.656 -7.647 1.00 23.02 C ATOM 224 O LEU A 16 -5.080 3.605 -8.305 1.00 72.31 O ATOM 225 CB LEU A 16 -3.229 1.334 -9.389 1.00 62.51 C ATOM 226 CG LEU A 16 -1.751 1.665 -9.042 1.00 3.34 C ATOM 227 CD1 LEU A 16 -0.926 1.548 -10.308 1.00 44.13 C ATOM 228 CD2 LEU A 16 -1.606 3.071 -8.489 1.00 31.34 C ATOM 0 H LEU A 16 -5.565 0.984 -9.899 1.00 71.15 H new ATOM 0 HA LEU A 16 -3.982 0.648 -7.482 1.00 33.42 H new ATOM 0 HB2 LEU A 16 -3.231 0.357 -9.871 1.00 62.51 H new ATOM 0 HB3 LEU A 16 -3.550 2.059 -10.137 1.00 62.51 H new ATOM 0 HG LEU A 16 -1.409 0.966 -8.279 1.00 3.34 H new ATOM 0 HD11 LEU A 16 0.116 1.777 -10.086 1.00 44.13 H new ATOM 0 HD12 LEU A 16 -0.999 0.533 -10.698 1.00 44.13 H new ATOM 0 HD13 LEU A 16 -1.301 2.250 -11.053 1.00 44.13 H new ATOM 0 HD21 LEU A 16 -0.558 3.265 -8.258 1.00 31.34 H new ATOM 0 HD22 LEU A 16 -1.954 3.791 -9.230 1.00 31.34 H new ATOM 0 HD23 LEU A 16 -2.201 3.168 -7.581 1.00 31.34 H new ATOM 240 N SER A 17 -4.369 2.727 -6.390 1.00 34.24 N ATOM 241 CA SER A 17 -4.665 3.884 -5.606 1.00 21.13 C ATOM 242 C SER A 17 -3.407 4.524 -5.027 1.00 60.14 C ATOM 243 O SER A 17 -3.469 5.606 -4.424 1.00 22.02 O ATOM 244 CB SER A 17 -5.592 3.447 -4.503 1.00 43.21 C ATOM 245 OG SER A 17 -5.043 2.341 -3.823 1.00 74.43 O ATOM 0 H SER A 17 -3.941 1.968 -5.860 1.00 34.24 H new ATOM 0 HA SER A 17 -5.129 4.644 -6.235 1.00 21.13 H new ATOM 0 HB2 SER A 17 -5.754 4.269 -3.806 1.00 43.21 H new ATOM 0 HB3 SER A 17 -6.565 3.183 -4.917 1.00 43.21 H new ATOM 0 HG SER A 17 -5.472 2.250 -2.947 1.00 74.43 H new ATOM 251 N GLY A 18 -2.286 3.868 -5.193 1.00 61.13 N ATOM 252 CA GLY A 18 -1.049 4.378 -4.679 1.00 53.13 C ATOM 253 C GLY A 18 0.102 3.512 -5.094 1.00 72.43 C ATOM 254 O GLY A 18 -0.113 2.384 -5.554 1.00 74.51 O ATOM 0 H GLY A 18 -2.209 2.977 -5.683 1.00 61.13 H new ATOM 0 HA2 GLY A 18 -0.893 5.395 -5.040 1.00 53.13 H new ATOM 0 HA3 GLY A 18 -1.097 4.429 -3.591 1.00 53.13 H new ATOM 258 N VAL A 19 1.302 4.026 -4.967 1.00 62.00 N ATOM 259 CA VAL A 19 2.519 3.294 -5.309 1.00 71.34 C ATOM 260 C VAL A 19 3.644 3.604 -4.361 1.00 72.32 C ATOM 261 O VAL A 19 3.695 4.672 -3.746 1.00 61.41 O ATOM 262 CB VAL A 19 3.025 3.538 -6.764 1.00 24.34 C ATOM 263 CG1 VAL A 19 2.182 2.811 -7.778 1.00 41.44 C ATOM 264 CG2 VAL A 19 3.059 5.023 -7.080 1.00 62.40 C ATOM 0 H VAL A 19 1.473 4.970 -4.622 1.00 62.00 H new ATOM 0 HA VAL A 19 2.229 2.247 -5.226 1.00 71.34 H new ATOM 0 HB VAL A 19 4.038 3.140 -6.824 1.00 24.34 H new ATOM 0 HG11 VAL A 19 2.567 3.007 -8.779 1.00 41.44 H new ATOM 0 HG12 VAL A 19 2.216 1.740 -7.579 1.00 41.44 H new ATOM 0 HG13 VAL A 19 1.151 3.159 -7.711 1.00 41.44 H new ATOM 0 HG21 VAL A 19 3.415 5.170 -8.100 1.00 62.40 H new ATOM 0 HG22 VAL A 19 2.056 5.439 -6.982 1.00 62.40 H new ATOM 0 HG23 VAL A 19 3.730 5.528 -6.385 1.00 62.40 H new ATOM 274 N CYS A 20 4.518 2.671 -4.242 1.00 63.22 N ATOM 275 CA CYS A 20 5.712 2.805 -3.473 1.00 50.24 C ATOM 276 C CYS A 20 6.767 1.888 -4.019 1.00 61.03 C ATOM 277 O CYS A 20 6.598 0.689 -4.049 1.00 43.13 O ATOM 278 CB CYS A 20 5.463 2.563 -1.959 1.00 51.44 C ATOM 279 SG CYS A 20 4.518 1.075 -1.520 1.00 70.13 S ATOM 0 H CYS A 20 4.423 1.760 -4.691 1.00 63.22 H new ATOM 0 HA CYS A 20 6.064 3.833 -3.559 1.00 50.24 H new ATOM 0 HB2 CYS A 20 6.430 2.513 -1.458 1.00 51.44 H new ATOM 0 HB3 CYS A 20 4.940 3.430 -1.556 1.00 51.44 H new ATOM 284 N GLU A 21 7.839 2.438 -4.481 1.00 35.33 N ATOM 285 CA GLU A 21 8.892 1.625 -4.979 1.00 54.50 C ATOM 286 C GLU A 21 9.886 1.464 -3.907 1.00 10.22 C ATOM 287 O GLU A 21 10.462 2.441 -3.401 1.00 3.24 O ATOM 288 CB GLU A 21 9.479 2.185 -6.277 1.00 45.15 C ATOM 289 CG GLU A 21 10.621 1.354 -6.907 1.00 33.25 C ATOM 290 CD GLU A 21 11.990 1.578 -6.281 1.00 12.44 C ATOM 291 OE1 GLU A 21 12.695 2.518 -6.715 1.00 24.04 O ATOM 292 OE2 GLU A 21 12.389 0.840 -5.371 1.00 22.50 O ATOM 0 H GLU A 21 8.007 3.443 -4.524 1.00 35.33 H new ATOM 0 HA GLU A 21 8.514 0.640 -5.254 1.00 54.50 H new ATOM 0 HB2 GLU A 21 8.676 2.278 -7.008 1.00 45.15 H new ATOM 0 HB3 GLU A 21 9.851 3.191 -6.082 1.00 45.15 H new ATOM 0 HG2 GLU A 21 10.369 0.297 -6.828 1.00 33.25 H new ATOM 0 HG3 GLU A 21 10.680 1.589 -7.970 1.00 33.25 H new ATOM 299 N ILE A 22 10.075 0.244 -3.542 1.00 33.12 N ATOM 300 CA ILE A 22 10.877 -0.097 -2.427 1.00 1.43 C ATOM 301 C ILE A 22 11.821 -1.203 -2.838 1.00 50.31 C ATOM 302 O ILE A 22 11.393 -2.239 -3.367 1.00 12.11 O ATOM 303 CB ILE A 22 9.991 -0.581 -1.239 1.00 35.25 C ATOM 304 CG1 ILE A 22 8.847 0.422 -0.991 1.00 40.02 C ATOM 305 CG2 ILE A 22 10.844 -0.725 0.016 1.00 0.15 C ATOM 306 CD1 ILE A 22 7.890 0.003 0.064 1.00 64.23 C ATOM 0 H ILE A 22 9.667 -0.558 -4.022 1.00 33.12 H new ATOM 0 HA ILE A 22 11.436 0.780 -2.101 1.00 1.43 H new ATOM 0 HB ILE A 22 9.559 -1.551 -1.488 1.00 35.25 H new ATOM 0 HG12 ILE A 22 9.276 1.385 -0.715 1.00 40.02 H new ATOM 0 HG13 ILE A 22 8.301 0.572 -1.923 1.00 40.02 H new ATOM 0 HG21 ILE A 22 10.220 -1.063 0.843 1.00 0.15 H new ATOM 0 HG22 ILE A 22 11.635 -1.453 -0.163 1.00 0.15 H new ATOM 0 HG23 ILE A 22 11.288 0.238 0.267 1.00 0.15 H new ATOM 0 HD11 ILE A 22 7.117 0.763 0.176 1.00 64.23 H new ATOM 0 HD12 ILE A 22 7.430 -0.944 -0.218 1.00 64.23 H new ATOM 0 HD13 ILE A 22 8.420 -0.118 1.009 1.00 64.23 H new ATOM 318 N SER A 23 13.086 -0.972 -2.612 1.00 4.44 N ATOM 319 CA SER A 23 14.190 -1.889 -2.928 1.00 42.02 C ATOM 320 C SER A 23 14.210 -2.347 -4.416 1.00 23.41 C ATOM 321 O SER A 23 14.661 -3.455 -4.735 1.00 3.32 O ATOM 322 CB SER A 23 14.211 -3.091 -1.940 1.00 12.40 C ATOM 323 OG SER A 23 12.979 -3.814 -1.921 1.00 53.15 O ATOM 0 H SER A 23 13.408 -0.104 -2.183 1.00 4.44 H new ATOM 0 HA SER A 23 15.113 -1.325 -2.793 1.00 42.02 H new ATOM 0 HB2 SER A 23 15.020 -3.768 -2.216 1.00 12.40 H new ATOM 0 HB3 SER A 23 14.428 -2.726 -0.936 1.00 12.40 H new ATOM 0 HG SER A 23 12.446 -3.573 -2.707 1.00 53.15 H new ATOM 329 N GLY A 24 13.775 -1.473 -5.315 1.00 22.42 N ATOM 330 CA GLY A 24 13.823 -1.767 -6.737 1.00 11.32 C ATOM 331 C GLY A 24 12.549 -2.404 -7.250 1.00 41.15 C ATOM 332 O GLY A 24 12.387 -2.613 -8.460 1.00 54.15 O ATOM 0 H GLY A 24 13.387 -0.559 -5.083 1.00 22.42 H new ATOM 0 HA2 GLY A 24 14.009 -0.845 -7.287 1.00 11.32 H new ATOM 0 HA3 GLY A 24 14.662 -2.433 -6.937 1.00 11.32 H new ATOM 336 N ARG A 25 11.650 -2.703 -6.355 1.00 54.25 N ATOM 337 CA ARG A 25 10.421 -3.349 -6.695 1.00 2.41 C ATOM 338 C ARG A 25 9.286 -2.339 -6.546 1.00 23.23 C ATOM 339 O ARG A 25 9.260 -1.583 -5.568 1.00 4.41 O ATOM 340 CB ARG A 25 10.236 -4.533 -5.754 1.00 73.04 C ATOM 341 CG ARG A 25 9.083 -5.434 -6.085 1.00 11.30 C ATOM 342 CD ARG A 25 9.006 -6.595 -5.105 1.00 25.02 C ATOM 343 NE ARG A 25 10.220 -7.433 -5.106 1.00 75.50 N ATOM 344 CZ ARG A 25 10.668 -8.139 -4.044 1.00 61.24 C ATOM 345 NH1 ARG A 25 10.069 -8.031 -2.860 1.00 1.35 N ATOM 346 NH2 ARG A 25 11.732 -8.920 -4.165 1.00 63.41 N ATOM 0 H ARG A 25 11.754 -2.502 -5.360 1.00 54.25 H new ATOM 0 HA ARG A 25 10.427 -3.712 -7.723 1.00 2.41 H new ATOM 0 HB2 ARG A 25 11.151 -5.125 -5.755 1.00 73.04 H new ATOM 0 HB3 ARG A 25 10.102 -4.155 -4.741 1.00 73.04 H new ATOM 0 HG2 ARG A 25 8.153 -4.867 -6.057 1.00 11.30 H new ATOM 0 HG3 ARG A 25 9.194 -5.816 -7.100 1.00 11.30 H new ATOM 0 HD2 ARG A 25 8.842 -6.205 -4.101 1.00 25.02 H new ATOM 0 HD3 ARG A 25 8.144 -7.214 -5.351 1.00 25.02 H new ATOM 0 HE ARG A 25 10.760 -7.483 -5.970 1.00 75.50 H new ATOM 0 HH11 ARG A 25 9.266 -7.412 -2.749 1.00 1.35 H new ATOM 0 HH12 ARG A 25 10.413 -8.567 -2.064 1.00 1.35 H new ATOM 0 HH21 ARG A 25 12.215 -8.989 -5.061 1.00 63.41 H new ATOM 0 HH22 ARG A 25 12.068 -9.452 -3.362 1.00 63.41 H new ATOM 360 N LEU A 26 8.355 -2.311 -7.486 1.00 65.51 N ATOM 361 CA LEU A 26 7.308 -1.321 -7.433 1.00 12.22 C ATOM 362 C LEU A 26 6.113 -1.928 -6.726 1.00 34.12 C ATOM 363 O LEU A 26 5.526 -2.905 -7.194 1.00 54.44 O ATOM 364 CB LEU A 26 6.857 -0.902 -8.842 1.00 2.32 C ATOM 365 CG LEU A 26 6.392 0.566 -9.025 1.00 32.14 C ATOM 366 CD1 LEU A 26 5.529 1.080 -7.892 1.00 2.51 C ATOM 367 CD2 LEU A 26 7.552 1.486 -9.339 1.00 44.13 C ATOM 0 H LEU A 26 8.307 -2.952 -8.278 1.00 65.51 H new ATOM 0 HA LEU A 26 7.691 -0.445 -6.910 1.00 12.22 H new ATOM 0 HB2 LEU A 26 7.683 -1.084 -9.530 1.00 2.32 H new ATOM 0 HB3 LEU A 26 6.040 -1.556 -9.145 1.00 2.32 H new ATOM 0 HG LEU A 26 5.736 0.565 -9.896 1.00 32.14 H new ATOM 0 HD11 LEU A 26 5.243 2.113 -8.092 1.00 2.51 H new ATOM 0 HD12 LEU A 26 4.633 0.465 -7.810 1.00 2.51 H new ATOM 0 HD13 LEU A 26 6.089 1.033 -6.958 1.00 2.51 H new ATOM 0 HD21 LEU A 26 7.185 2.505 -9.460 1.00 44.13 H new ATOM 0 HD22 LEU A 26 8.273 1.454 -8.522 1.00 44.13 H new ATOM 0 HD23 LEU A 26 8.034 1.162 -10.261 1.00 44.13 H new ATOM 379 N TYR A 27 5.780 -1.371 -5.622 1.00 62.31 N ATOM 380 CA TYR A 27 4.647 -1.776 -4.875 1.00 20.22 C ATOM 381 C TYR A 27 3.465 -0.896 -5.206 1.00 22.43 C ATOM 382 O TYR A 27 3.483 0.303 -4.986 1.00 4.21 O ATOM 383 CB TYR A 27 4.976 -1.775 -3.382 1.00 1.15 C ATOM 384 CG TYR A 27 5.920 -2.879 -2.993 1.00 64.41 C ATOM 385 CD1 TYR A 27 5.442 -4.154 -2.740 1.00 42.53 C ATOM 386 CD2 TYR A 27 7.286 -2.657 -2.887 1.00 50.42 C ATOM 387 CE1 TYR A 27 6.293 -5.178 -2.394 1.00 14.10 C ATOM 388 CE2 TYR A 27 8.146 -3.678 -2.539 1.00 25.41 C ATOM 389 CZ TYR A 27 7.640 -4.938 -2.294 1.00 64.42 C ATOM 390 OH TYR A 27 8.491 -5.964 -1.950 1.00 22.33 O ATOM 0 H TYR A 27 6.300 -0.601 -5.201 1.00 62.31 H new ATOM 0 HA TYR A 27 4.374 -2.796 -5.145 1.00 20.22 H new ATOM 0 HB2 TYR A 27 5.416 -0.815 -3.112 1.00 1.15 H new ATOM 0 HB3 TYR A 27 4.053 -1.874 -2.811 1.00 1.15 H new ATOM 0 HD1 TYR A 27 4.382 -4.348 -2.816 1.00 42.53 H new ATOM 0 HD2 TYR A 27 7.681 -1.671 -3.080 1.00 50.42 H new ATOM 0 HE1 TYR A 27 5.902 -6.166 -2.202 1.00 14.10 H new ATOM 0 HE2 TYR A 27 9.207 -3.492 -2.459 1.00 25.41 H new ATOM 0 HH TYR A 27 9.412 -5.630 -1.923 1.00 22.33 H new ATOM 400 N ARG A 28 2.476 -1.494 -5.788 1.00 61.25 N ATOM 401 CA ARG A 28 1.256 -0.817 -6.130 1.00 73.24 C ATOM 402 C ARG A 28 0.227 -1.129 -5.127 1.00 25.34 C ATOM 403 O ARG A 28 0.128 -2.255 -4.651 1.00 21.41 O ATOM 404 CB ARG A 28 0.753 -1.238 -7.491 1.00 23.32 C ATOM 405 CG ARG A 28 1.510 -0.670 -8.639 1.00 51.52 C ATOM 406 CD ARG A 28 1.110 -1.344 -9.914 1.00 41.44 C ATOM 407 NE ARG A 28 1.769 -0.763 -11.079 1.00 40.31 N ATOM 408 CZ ARG A 28 2.710 -1.361 -11.820 1.00 61.40 C ATOM 409 NH1 ARG A 28 3.267 -2.500 -11.415 1.00 25.21 N ATOM 410 NH2 ARG A 28 3.119 -0.792 -12.938 1.00 52.54 N ATOM 0 H ARG A 28 2.488 -2.481 -6.045 1.00 61.25 H new ATOM 0 HA ARG A 28 1.460 0.253 -6.152 1.00 73.24 H new ATOM 0 HB2 ARG A 28 0.786 -2.326 -7.555 1.00 23.32 H new ATOM 0 HB3 ARG A 28 -0.293 -0.945 -7.583 1.00 23.32 H new ATOM 0 HG2 ARG A 28 1.322 0.401 -8.712 1.00 51.52 H new ATOM 0 HG3 ARG A 28 2.580 -0.795 -8.474 1.00 51.52 H new ATOM 0 HD2 ARG A 28 1.353 -2.405 -9.853 1.00 41.44 H new ATOM 0 HD3 ARG A 28 0.029 -1.271 -10.037 1.00 41.44 H new ATOM 0 HE ARG A 28 1.489 0.179 -11.352 1.00 40.31 H new ATOM 0 HH11 ARG A 28 2.978 -2.924 -10.534 1.00 25.21 H new ATOM 0 HH12 ARG A 28 3.983 -2.949 -11.986 1.00 25.21 H new ATOM 0 HH21 ARG A 28 2.719 0.098 -13.233 1.00 52.54 H new ATOM 0 HH22 ARG A 28 3.836 -1.243 -13.507 1.00 52.54 H new ATOM 424 N LEU A 29 -0.537 -0.178 -4.813 1.00 23.54 N ATOM 425 CA LEU A 29 -1.550 -0.355 -3.869 1.00 32.30 C ATOM 426 C LEU A 29 -2.857 -0.426 -4.589 1.00 42.51 C ATOM 427 O LEU A 29 -3.254 0.523 -5.256 1.00 43.32 O ATOM 428 CB LEU A 29 -1.552 0.816 -2.887 1.00 33.23 C ATOM 429 CG LEU A 29 -0.197 1.137 -2.244 1.00 4.31 C ATOM 430 CD1 LEU A 29 -0.314 2.266 -1.259 1.00 50.24 C ATOM 431 CD2 LEU A 29 0.396 -0.075 -1.584 1.00 31.32 C ATOM 0 H LEU A 29 -0.479 0.761 -5.207 1.00 23.54 H new ATOM 0 HA LEU A 29 -1.386 -1.275 -3.308 1.00 32.30 H new ATOM 0 HB2 LEU A 29 -1.907 1.705 -3.408 1.00 33.23 H new ATOM 0 HB3 LEU A 29 -2.270 0.603 -2.095 1.00 33.23 H new ATOM 0 HG LEU A 29 0.474 1.451 -3.044 1.00 4.31 H new ATOM 0 HD11 LEU A 29 0.663 2.469 -0.821 1.00 50.24 H new ATOM 0 HD12 LEU A 29 -0.675 3.159 -1.770 1.00 50.24 H new ATOM 0 HD13 LEU A 29 -1.015 1.990 -0.471 1.00 50.24 H new ATOM 0 HD21 LEU A 29 1.356 0.186 -1.138 1.00 31.32 H new ATOM 0 HD22 LEU A 29 -0.279 -0.433 -0.807 1.00 31.32 H new ATOM 0 HD23 LEU A 29 0.543 -0.859 -2.327 1.00 31.32 H new ATOM 443 N CYS A 30 -3.470 -1.559 -4.540 1.00 52.10 N ATOM 444 CA CYS A 30 -4.790 -1.708 -5.053 1.00 43.54 C ATOM 445 C CYS A 30 -5.668 -2.118 -3.928 1.00 2.54 C ATOM 446 O CYS A 30 -5.365 -3.072 -3.199 1.00 74.24 O ATOM 447 CB CYS A 30 -4.869 -2.646 -6.287 1.00 41.13 C ATOM 448 SG CYS A 30 -4.146 -4.287 -6.112 1.00 5.03 S ATOM 0 H CYS A 30 -3.070 -2.409 -4.143 1.00 52.10 H new ATOM 0 HA CYS A 30 -5.140 -0.755 -5.450 1.00 43.54 H new ATOM 0 HB2 CYS A 30 -5.919 -2.765 -6.556 1.00 41.13 H new ATOM 0 HB3 CYS A 30 -4.380 -2.147 -7.124 1.00 41.13 H new ATOM 453 N CYS A 31 -6.696 -1.379 -3.726 1.00 34.50 N ATOM 454 CA CYS A 31 -7.528 -1.591 -2.603 1.00 24.23 C ATOM 455 C CYS A 31 -8.902 -1.984 -3.091 1.00 22.43 C ATOM 456 O CYS A 31 -9.293 -1.612 -4.216 1.00 12.23 O ATOM 457 CB CYS A 31 -7.556 -0.312 -1.775 1.00 54.31 C ATOM 458 SG CYS A 31 -8.210 -0.505 -0.105 1.00 61.14 S ATOM 0 H CYS A 31 -6.983 -0.612 -4.334 1.00 34.50 H new ATOM 0 HA CYS A 31 -7.153 -2.395 -1.970 1.00 24.23 H new ATOM 0 HB2 CYS A 31 -6.543 0.084 -1.709 1.00 54.31 H new ATOM 0 HB3 CYS A 31 -8.155 0.431 -2.301 1.00 54.31 H new ATOM 463 N ARG A 32 -9.637 -2.730 -2.295 1.00 43.04 N ATOM 464 CA ARG A 32 -10.927 -3.227 -2.767 1.00 23.24 C ATOM 465 C ARG A 32 -12.074 -2.371 -2.266 1.00 21.50 C ATOM 466 O ARG A 32 -11.855 -1.385 -1.548 1.00 55.24 O ATOM 467 CB ARG A 32 -11.128 -4.687 -2.380 1.00 64.22 C ATOM 468 CG ARG A 32 -11.234 -4.940 -0.894 1.00 24.34 C ATOM 469 CD ARG A 32 -11.360 -6.416 -0.626 1.00 72.12 C ATOM 470 NE ARG A 32 -11.604 -6.725 0.777 1.00 31.14 N ATOM 471 CZ ARG A 32 -11.556 -7.965 1.288 1.00 50.23 C ATOM 472 NH1 ARG A 32 -11.271 -9.009 0.500 1.00 42.01 N ATOM 473 NH2 ARG A 32 -11.776 -8.160 2.577 1.00 5.12 N ATOM 0 H ARG A 32 -9.382 -3.004 -1.346 1.00 43.04 H new ATOM 0 HA ARG A 32 -10.921 -3.163 -3.855 1.00 23.24 H new ATOM 0 HB2 ARG A 32 -12.034 -5.055 -2.862 1.00 64.22 H new ATOM 0 HB3 ARG A 32 -10.297 -5.271 -2.775 1.00 64.22 H new ATOM 0 HG2 ARG A 32 -10.354 -4.545 -0.387 1.00 24.34 H new ATOM 0 HG3 ARG A 32 -12.099 -4.414 -0.489 1.00 24.34 H new ATOM 0 HD2 ARG A 32 -12.174 -6.820 -1.227 1.00 72.12 H new ATOM 0 HD3 ARG A 32 -10.447 -6.917 -0.948 1.00 72.12 H new ATOM 0 HE ARG A 32 -11.824 -5.954 1.407 1.00 31.14 H new ATOM 0 HH11 ARG A 32 -11.089 -8.864 -0.493 1.00 42.01 H new ATOM 0 HH12 ARG A 32 -11.236 -9.950 0.893 1.00 42.01 H new ATOM 0 HH21 ARG A 32 -11.983 -7.367 3.185 1.00 5.12 H new ATOM 0 HH22 ARG A 32 -11.739 -9.103 2.964 1.00 5.12 H new ATOM 488 N ALA B 101 -10.102 6.384 -4.489 1.00 22.45 N ATOM 489 CA ALA B 101 -9.169 5.609 -3.700 1.00 31.01 C ATOM 490 C ALA B 101 -7.769 6.178 -3.795 1.00 11.44 C ATOM 491 O ALA B 101 -7.148 6.174 -4.873 1.00 35.42 O ATOM 492 CB ALA B 101 -9.160 4.145 -4.139 1.00 74.11 C ATOM 0 HA ALA B 101 -9.500 5.663 -2.663 1.00 31.01 H new ATOM 0 HB1 ALA B 101 -8.450 3.587 -3.529 1.00 74.11 H new ATOM 0 HB2 ALA B 101 -10.157 3.722 -4.015 1.00 74.11 H new ATOM 0 HB3 ALA B 101 -8.867 4.081 -5.187 1.00 74.11 H new ATOM 498 N THR B 102 -7.289 6.696 -2.704 1.00 43.24 N ATOM 499 CA THR B 102 -5.926 7.120 -2.611 1.00 2.03 C ATOM 500 C THR B 102 -5.306 6.497 -1.386 1.00 31.31 C ATOM 501 O THR B 102 -5.689 6.807 -0.244 1.00 55.23 O ATOM 502 CB THR B 102 -5.787 8.655 -2.572 1.00 5.31 C ATOM 503 OG1 THR B 102 -6.345 9.219 -3.774 1.00 4.42 O ATOM 504 CG2 THR B 102 -4.320 9.072 -2.444 1.00 31.04 C ATOM 0 H THR B 102 -7.833 6.836 -1.853 1.00 43.24 H new ATOM 0 HA THR B 102 -5.402 6.788 -3.508 1.00 2.03 H new ATOM 0 HB THR B 102 -6.327 9.027 -1.701 1.00 5.31 H new ATOM 0 HG1 THR B 102 -5.875 10.050 -3.994 1.00 4.42 H new ATOM 0 HG21 THR B 102 -4.252 10.160 -2.419 1.00 31.04 H new ATOM 0 HG22 THR B 102 -3.904 8.661 -1.524 1.00 31.04 H new ATOM 0 HG23 THR B 102 -3.758 8.693 -3.298 1.00 31.04 H new ATOM 512 N CYS B 103 -4.377 5.616 -1.622 1.00 52.05 N ATOM 513 CA CYS B 103 -3.713 4.908 -0.574 1.00 75.10 C ATOM 514 C CYS B 103 -2.245 5.279 -0.658 1.00 72.41 C ATOM 515 O CYS B 103 -1.790 5.768 -1.699 1.00 3.42 O ATOM 516 CB CYS B 103 -3.841 3.376 -0.771 1.00 1.12 C ATOM 517 SG CYS B 103 -5.541 2.647 -0.990 1.00 72.13 S ATOM 0 H CYS B 103 -4.058 5.369 -2.559 1.00 52.05 H new ATOM 0 HA CYS B 103 -4.155 5.169 0.388 1.00 75.10 H new ATOM 0 HB2 CYS B 103 -3.248 3.103 -1.644 1.00 1.12 H new ATOM 0 HB3 CYS B 103 -3.381 2.891 0.090 1.00 1.12 H new ATOM 522 N TYR B 104 -1.508 5.048 0.390 1.00 25.13 N ATOM 523 CA TYR B 104 -0.099 5.346 0.412 1.00 71.44 C ATOM 524 C TYR B 104 0.605 4.482 1.418 1.00 51.43 C ATOM 525 O TYR B 104 0.020 4.106 2.449 1.00 52.32 O ATOM 526 CB TYR B 104 0.186 6.851 0.617 1.00 73.41 C ATOM 527 CG TYR B 104 -0.501 7.478 1.802 1.00 15.44 C ATOM 528 CD1 TYR B 104 0.037 7.398 3.076 1.00 20.30 C ATOM 529 CD2 TYR B 104 -1.694 8.163 1.636 1.00 33.04 C ATOM 530 CE1 TYR B 104 -0.596 7.978 4.147 1.00 3.22 C ATOM 531 CE2 TYR B 104 -2.332 8.743 2.697 1.00 42.53 C ATOM 532 CZ TYR B 104 -1.784 8.653 3.949 1.00 2.25 C ATOM 533 OH TYR B 104 -2.429 9.235 5.012 1.00 21.15 O ATOM 0 H TYR B 104 -1.865 4.647 1.257 1.00 25.13 H new ATOM 0 HA TYR B 104 0.307 5.107 -0.571 1.00 71.44 H new ATOM 0 HB2 TYR B 104 1.262 6.989 0.726 1.00 73.41 H new ATOM 0 HB3 TYR B 104 -0.115 7.387 -0.283 1.00 73.41 H new ATOM 0 HD1 TYR B 104 0.968 6.872 3.229 1.00 20.30 H new ATOM 0 HD2 TYR B 104 -2.128 8.240 0.650 1.00 33.04 H new ATOM 0 HE1 TYR B 104 -0.168 7.907 5.136 1.00 3.22 H new ATOM 0 HE2 TYR B 104 -3.263 9.269 2.549 1.00 42.53 H new ATOM 0 HH TYR B 104 -3.249 9.670 4.699 1.00 21.15 H new ATOM 543 N CYS B 105 1.823 4.143 1.109 1.00 34.10 N ATOM 544 CA CYS B 105 2.612 3.265 1.925 1.00 14.03 C ATOM 545 C CYS B 105 3.296 4.068 3.033 1.00 11.43 C ATOM 546 O CYS B 105 4.252 4.814 2.777 1.00 44.34 O ATOM 547 CB CYS B 105 3.653 2.557 1.041 1.00 3.43 C ATOM 548 SG CYS B 105 2.938 1.792 -0.454 1.00 54.02 S ATOM 0 H CYS B 105 2.303 4.473 0.272 1.00 34.10 H new ATOM 0 HA CYS B 105 1.974 2.513 2.390 1.00 14.03 H new ATOM 0 HB2 CYS B 105 4.415 3.277 0.742 1.00 3.43 H new ATOM 0 HB3 CYS B 105 4.155 1.788 1.629 1.00 3.43 H new ATOM 553 N ARG B 106 2.776 3.957 4.242 1.00 73.33 N ATOM 554 CA ARG B 106 3.330 4.655 5.390 1.00 72.52 C ATOM 555 C ARG B 106 4.234 3.736 6.185 1.00 60.34 C ATOM 556 O ARG B 106 3.963 2.556 6.317 1.00 4.13 O ATOM 557 CB ARG B 106 2.229 5.251 6.304 1.00 70.42 C ATOM 558 CG ARG B 106 1.085 4.295 6.625 1.00 1.33 C ATOM 559 CD ARG B 106 0.245 4.772 7.796 1.00 23.14 C ATOM 560 NE ARG B 106 -0.986 3.956 8.004 1.00 23.10 N ATOM 561 CZ ARG B 106 -1.427 3.486 9.192 1.00 64.25 C ATOM 562 NH1 ARG B 106 -0.628 3.466 10.238 1.00 71.01 N ATOM 563 NH2 ARG B 106 -2.661 2.983 9.307 1.00 42.31 N ATOM 0 H ARG B 106 1.961 3.383 4.456 1.00 73.33 H new ATOM 0 HA ARG B 106 3.917 5.489 5.005 1.00 72.52 H new ATOM 0 HB2 ARG B 106 2.687 5.575 7.238 1.00 70.42 H new ATOM 0 HB3 ARG B 106 1.819 6.140 5.825 1.00 70.42 H new ATOM 0 HG2 ARG B 106 0.450 4.185 5.746 1.00 1.33 H new ATOM 0 HG3 ARG B 106 1.491 3.309 6.850 1.00 1.33 H new ATOM 0 HD2 ARG B 106 0.849 4.746 8.703 1.00 23.14 H new ATOM 0 HD3 ARG B 106 -0.039 5.812 7.632 1.00 23.14 H new ATOM 0 HE ARG B 106 -1.543 3.734 7.179 1.00 23.10 H new ATOM 0 HH11 ARG B 106 0.330 3.806 10.155 1.00 71.01 H new ATOM 0 HH12 ARG B 106 -0.967 3.110 11.132 1.00 71.01 H new ATOM 0 HH21 ARG B 106 -3.277 2.952 8.495 1.00 42.31 H new ATOM 0 HH22 ARG B 106 -2.986 2.630 10.207 1.00 42.31 H new ATOM 577 N THR B 107 5.285 4.281 6.724 1.00 53.13 N ATOM 578 CA THR B 107 6.240 3.515 7.499 1.00 24.00 C ATOM 579 C THR B 107 5.848 3.500 8.972 1.00 34.11 C ATOM 580 O THR B 107 6.517 2.894 9.807 1.00 32.12 O ATOM 581 CB THR B 107 7.651 4.115 7.350 1.00 53.22 C ATOM 582 OG1 THR B 107 7.616 5.511 7.701 1.00 13.53 O ATOM 583 CG2 THR B 107 8.147 3.974 5.926 1.00 23.43 C ATOM 0 H THR B 107 5.512 5.272 6.643 1.00 53.13 H new ATOM 0 HA THR B 107 6.240 2.492 7.122 1.00 24.00 H new ATOM 0 HB THR B 107 8.328 3.577 8.013 1.00 53.22 H new ATOM 0 HG1 THR B 107 8.513 5.894 7.608 1.00 13.53 H new ATOM 0 HG21 THR B 107 9.145 4.404 5.844 1.00 23.43 H new ATOM 0 HG22 THR B 107 8.184 2.919 5.656 1.00 23.43 H new ATOM 0 HG23 THR B 107 7.470 4.497 5.251 1.00 23.43 H new ATOM 591 N GLY B 108 4.749 4.144 9.272 1.00 73.34 N ATOM 592 CA GLY B 108 4.306 4.276 10.611 1.00 64.21 C ATOM 593 C GLY B 108 2.865 4.607 10.629 1.00 40.24 C ATOM 594 O GLY B 108 2.040 3.776 10.260 1.00 21.22 O ATOM 0 H GLY B 108 4.143 4.589 8.582 1.00 73.34 H new ATOM 0 HA2 GLY B 108 4.483 3.349 11.156 1.00 64.21 H new ATOM 0 HA3 GLY B 108 4.875 5.056 11.117 1.00 64.21 H new ATOM 598 N ARG B 109 2.540 5.818 10.980 1.00 0.42 N ATOM 599 CA ARG B 109 1.165 6.213 11.067 1.00 73.44 C ATOM 600 C ARG B 109 0.827 7.315 10.059 1.00 70.25 C ATOM 601 O ARG B 109 1.678 7.773 9.301 1.00 42.13 O ATOM 602 CB ARG B 109 0.797 6.658 12.483 1.00 32.21 C ATOM 603 CG ARG B 109 1.574 7.857 12.975 1.00 73.41 C ATOM 604 CD ARG B 109 1.116 8.282 14.353 1.00 50.32 C ATOM 605 NE ARG B 109 1.819 9.476 14.818 1.00 21.11 N ATOM 606 CZ ARG B 109 1.463 10.201 15.881 1.00 60.20 C ATOM 607 NH1 ARG B 109 0.407 9.844 16.612 1.00 12.31 N ATOM 608 NH2 ARG B 109 2.164 11.281 16.218 1.00 65.01 N ATOM 0 H ARG B 109 3.211 6.550 11.211 1.00 0.42 H new ATOM 0 HA ARG B 109 0.570 5.334 10.820 1.00 73.44 H new ATOM 0 HB2 ARG B 109 -0.267 6.891 12.514 1.00 32.21 H new ATOM 0 HB3 ARG B 109 0.961 5.826 13.168 1.00 32.21 H new ATOM 0 HG2 ARG B 109 2.637 7.618 13.001 1.00 73.41 H new ATOM 0 HG3 ARG B 109 1.450 8.685 12.277 1.00 73.41 H new ATOM 0 HD2 ARG B 109 0.044 8.476 14.335 1.00 50.32 H new ATOM 0 HD3 ARG B 109 1.280 7.467 15.057 1.00 50.32 H new ATOM 0 HE ARG B 109 2.640 9.777 14.293 1.00 21.11 H new ATOM 0 HH11 ARG B 109 -0.131 9.015 16.360 1.00 12.31 H new ATOM 0 HH12 ARG B 109 0.137 10.400 17.424 1.00 12.31 H new ATOM 0 HH21 ARG B 109 2.975 11.556 15.664 1.00 65.01 H new ATOM 0 HH22 ARG B 109 1.890 11.834 17.031 1.00 65.01 H new ATOM 622 N CYS B 110 -0.413 7.696 10.055 1.00 43.10 N ATOM 623 CA CYS B 110 -0.959 8.744 9.238 1.00 42.44 C ATOM 624 C CYS B 110 -2.026 9.420 10.074 1.00 44.42 C ATOM 625 O CYS B 110 -2.369 8.886 11.137 1.00 62.25 O ATOM 626 CB CYS B 110 -1.498 8.204 7.897 1.00 14.31 C ATOM 627 SG CYS B 110 -2.642 6.817 8.020 1.00 41.34 S ATOM 0 H CYS B 110 -1.114 7.261 10.655 1.00 43.10 H new ATOM 0 HA CYS B 110 -0.193 9.464 8.952 1.00 42.44 H new ATOM 0 HB2 CYS B 110 -1.997 9.018 7.372 1.00 14.31 H new ATOM 0 HB3 CYS B 110 -0.651 7.900 7.281 1.00 14.31 H new ATOM 695 N SER B 115 -7.561 3.907 10.385 1.00 11.11 N ATOM 696 CA SER B 115 -7.726 3.211 9.152 1.00 51.25 C ATOM 697 C SER B 115 -6.428 2.568 8.651 1.00 14.23 C ATOM 698 O SER B 115 -5.682 3.155 7.884 1.00 33.41 O ATOM 699 CB SER B 115 -8.312 4.157 8.109 1.00 42.02 C ATOM 700 OG SER B 115 -9.518 4.747 8.595 1.00 63.24 O ATOM 0 HA SER B 115 -8.418 2.387 9.326 1.00 51.25 H new ATOM 0 HB2 SER B 115 -7.589 4.937 7.869 1.00 42.02 H new ATOM 0 HB3 SER B 115 -8.512 3.612 7.186 1.00 42.02 H new ATOM 0 HG SER B 115 -9.482 4.808 9.572 1.00 63.24 H new ATOM 706 N LEU B 116 -6.108 1.418 9.180 1.00 1.13 N ATOM 707 CA LEU B 116 -5.027 0.623 8.649 1.00 50.23 C ATOM 708 C LEU B 116 -5.685 -0.442 7.820 1.00 34.44 C ATOM 709 O LEU B 116 -6.403 -1.288 8.336 1.00 13.03 O ATOM 710 CB LEU B 116 -4.110 0.068 9.785 1.00 22.44 C ATOM 711 CG LEU B 116 -2.825 -0.749 9.430 1.00 31.30 C ATOM 712 CD1 LEU B 116 -2.074 -1.057 10.704 1.00 31.45 C ATOM 713 CD2 LEU B 116 -3.179 -2.054 8.753 1.00 0.52 C ATOM 0 H LEU B 116 -6.582 1.006 9.984 1.00 1.13 H new ATOM 0 HA LEU B 116 -4.345 1.207 8.031 1.00 50.23 H new ATOM 0 HB2 LEU B 116 -3.796 0.918 10.391 1.00 22.44 H new ATOM 0 HB3 LEU B 116 -4.730 -0.564 10.421 1.00 22.44 H new ATOM 0 HG LEU B 116 -2.215 -0.155 8.750 1.00 31.30 H new ATOM 0 HD11 LEU B 116 -1.175 -1.627 10.468 1.00 31.45 H new ATOM 0 HD12 LEU B 116 -1.794 -0.125 11.196 1.00 31.45 H new ATOM 0 HD13 LEU B 116 -2.710 -1.641 11.369 1.00 31.45 H new ATOM 0 HD21 LEU B 116 -2.266 -2.601 8.518 1.00 0.52 H new ATOM 0 HD22 LEU B 116 -3.799 -2.653 9.420 1.00 0.52 H new ATOM 0 HD23 LEU B 116 -3.727 -1.850 7.833 1.00 0.52 H new ATOM 725 N SER B 117 -5.462 -0.386 6.562 1.00 42.32 N ATOM 726 CA SER B 117 -6.165 -1.230 5.641 1.00 32.43 C ATOM 727 C SER B 117 -5.289 -2.325 5.068 1.00 32.43 C ATOM 728 O SER B 117 -5.771 -3.211 4.354 1.00 41.34 O ATOM 729 CB SER B 117 -6.766 -0.364 4.549 1.00 73.05 C ATOM 730 OG SER B 117 -5.775 0.457 3.945 1.00 32.22 O ATOM 0 H SER B 117 -4.787 0.244 6.129 1.00 42.32 H new ATOM 0 HA SER B 117 -6.960 -1.746 6.179 1.00 32.43 H new ATOM 0 HB2 SER B 117 -7.229 -0.997 3.792 1.00 73.05 H new ATOM 0 HB3 SER B 117 -7.555 0.261 4.968 1.00 73.05 H new ATOM 0 HG SER B 117 -5.724 0.257 2.987 1.00 32.22 H new ATOM 736 N GLY B 118 -4.020 -2.263 5.359 1.00 1.55 N ATOM 737 CA GLY B 118 -3.119 -3.259 4.884 1.00 1.33 C ATOM 738 C GLY B 118 -1.744 -3.048 5.418 1.00 24.33 C ATOM 739 O GLY B 118 -1.433 -1.961 5.930 1.00 64.50 O ATOM 0 H GLY B 118 -3.592 -1.530 5.924 1.00 1.55 H new ATOM 0 HA2 GLY B 118 -3.477 -4.246 5.178 1.00 1.33 H new ATOM 0 HA3 GLY B 118 -3.095 -3.240 3.794 1.00 1.33 H new ATOM 743 N VAL B 119 -0.936 -4.066 5.323 1.00 63.25 N ATOM 744 CA VAL B 119 0.453 -4.021 5.733 1.00 25.15 C ATOM 745 C VAL B 119 1.310 -4.805 4.795 1.00 34.43 C ATOM 746 O VAL B 119 0.876 -5.801 4.212 1.00 32.02 O ATOM 747 CB VAL B 119 0.720 -4.549 7.176 1.00 71.00 C ATOM 748 CG1 VAL B 119 0.294 -3.559 8.220 1.00 40.11 C ATOM 749 CG2 VAL B 119 0.022 -5.876 7.402 1.00 50.34 C ATOM 0 H VAL B 119 -1.223 -4.972 4.952 1.00 63.25 H new ATOM 0 HA VAL B 119 0.706 -2.961 5.716 1.00 25.15 H new ATOM 0 HB VAL B 119 1.796 -4.694 7.271 1.00 71.00 H new ATOM 0 HG11 VAL B 119 0.497 -3.965 9.211 1.00 40.11 H new ATOM 0 HG12 VAL B 119 0.848 -2.630 8.088 1.00 40.11 H new ATOM 0 HG13 VAL B 119 -0.773 -3.362 8.120 1.00 40.11 H new ATOM 0 HG21 VAL B 119 0.223 -6.225 8.415 1.00 50.34 H new ATOM 0 HG22 VAL B 119 -1.052 -5.750 7.268 1.00 50.34 H new ATOM 0 HG23 VAL B 119 0.393 -6.609 6.686 1.00 50.34 H new ATOM 759 N CYS B 120 2.489 -4.344 4.635 1.00 73.32 N ATOM 760 CA CYS B 120 3.489 -5.001 3.874 1.00 71.22 C ATOM 761 C CYS B 120 4.833 -4.766 4.511 1.00 22.41 C ATOM 762 O CYS B 120 5.277 -3.645 4.646 1.00 35.43 O ATOM 763 CB CYS B 120 3.455 -4.565 2.392 1.00 72.24 C ATOM 764 SG CYS B 120 3.362 -2.780 2.082 1.00 3.52 S ATOM 0 H CYS B 120 2.802 -3.464 5.045 1.00 73.32 H new ATOM 0 HA CYS B 120 3.292 -6.073 3.873 1.00 71.22 H new ATOM 0 HB2 CYS B 120 4.348 -4.952 1.901 1.00 72.24 H new ATOM 0 HB3 CYS B 120 2.598 -5.040 1.915 1.00 72.24 H new ATOM 769 N GLU B 121 5.465 -5.811 4.936 1.00 42.41 N ATOM 770 CA GLU B 121 6.740 -5.676 5.555 1.00 51.21 C ATOM 771 C GLU B 121 7.790 -5.943 4.512 1.00 53.11 C ATOM 772 O GLU B 121 7.976 -7.080 4.048 1.00 31.23 O ATOM 773 CB GLU B 121 6.871 -6.615 6.742 1.00 61.34 C ATOM 774 CG GLU B 121 8.179 -6.475 7.484 1.00 2.23 C ATOM 775 CD GLU B 121 8.301 -7.430 8.638 1.00 71.42 C ATOM 776 OE1 GLU B 121 8.727 -8.578 8.441 1.00 14.22 O ATOM 777 OE2 GLU B 121 7.987 -7.044 9.769 1.00 12.23 O ATOM 0 H GLU B 121 5.118 -6.768 4.865 1.00 42.41 H new ATOM 0 HA GLU B 121 6.866 -4.667 5.948 1.00 51.21 H new ATOM 0 HB2 GLU B 121 6.049 -6.429 7.434 1.00 61.34 H new ATOM 0 HB3 GLU B 121 6.769 -7.643 6.394 1.00 61.34 H new ATOM 0 HG2 GLU B 121 9.004 -6.643 6.791 1.00 2.23 H new ATOM 0 HG3 GLU B 121 8.275 -5.454 7.852 1.00 2.23 H new ATOM 784 N ILE B 122 8.445 -4.891 4.126 1.00 31.30 N ATOM 785 CA ILE B 122 9.360 -4.912 3.033 1.00 35.24 C ATOM 786 C ILE B 122 10.706 -4.435 3.516 1.00 31.34 C ATOM 787 O ILE B 122 10.796 -3.399 4.186 1.00 50.14 O ATOM 788 CB ILE B 122 8.864 -3.958 1.922 1.00 12.03 C ATOM 789 CG1 ILE B 122 7.396 -4.261 1.589 1.00 52.32 C ATOM 790 CG2 ILE B 122 9.734 -4.098 0.679 1.00 33.42 C ATOM 791 CD1 ILE B 122 6.774 -3.266 0.662 1.00 74.10 C ATOM 0 H ILE B 122 8.355 -3.978 4.572 1.00 31.30 H new ATOM 0 HA ILE B 122 9.435 -5.926 2.639 1.00 35.24 H new ATOM 0 HB ILE B 122 8.937 -2.930 2.278 1.00 12.03 H new ATOM 0 HG12 ILE B 122 7.331 -5.252 1.141 1.00 52.32 H new ATOM 0 HG13 ILE B 122 6.821 -4.291 2.515 1.00 52.32 H new ATOM 0 HG21 ILE B 122 9.374 -3.421 -0.095 1.00 33.42 H new ATOM 0 HG22 ILE B 122 10.766 -3.849 0.927 1.00 33.42 H new ATOM 0 HG23 ILE B 122 9.686 -5.124 0.315 1.00 33.42 H new ATOM 0 HD11 ILE B 122 5.737 -3.544 0.472 1.00 74.10 H new ATOM 0 HD12 ILE B 122 6.806 -2.276 1.116 1.00 74.10 H new ATOM 0 HD13 ILE B 122 7.324 -3.252 -0.279 1.00 74.10 H new ATOM 803 N SER B 123 11.740 -5.178 3.180 1.00 61.41 N ATOM 804 CA SER B 123 13.137 -4.900 3.574 1.00 62.41 C ATOM 805 C SER B 123 13.276 -4.726 5.106 1.00 0.21 C ATOM 806 O SER B 123 14.151 -4.003 5.598 1.00 34.12 O ATOM 807 CB SER B 123 13.707 -3.675 2.784 1.00 31.44 C ATOM 808 OG SER B 123 12.912 -2.499 2.936 1.00 50.23 O ATOM 0 H SER B 123 11.647 -6.019 2.610 1.00 61.41 H new ATOM 0 HA SER B 123 13.740 -5.768 3.306 1.00 62.41 H new ATOM 0 HB2 SER B 123 14.721 -3.469 3.125 1.00 31.44 H new ATOM 0 HB3 SER B 123 13.772 -3.929 1.726 1.00 31.44 H new ATOM 0 HG SER B 123 12.289 -2.619 3.683 1.00 50.23 H new ATOM 814 N GLY B 124 12.440 -5.449 5.845 1.00 53.52 N ATOM 815 CA GLY B 124 12.470 -5.408 7.292 1.00 23.23 C ATOM 816 C GLY B 124 11.600 -4.310 7.875 1.00 70.23 C ATOM 817 O GLY B 124 11.237 -4.349 9.051 1.00 21.30 O ATOM 0 H GLY B 124 11.732 -6.072 5.457 1.00 53.52 H new ATOM 0 HA2 GLY B 124 12.141 -6.370 7.684 1.00 23.23 H new ATOM 0 HA3 GLY B 124 13.498 -5.264 7.624 1.00 23.23 H new ATOM 821 N ARG B 125 11.248 -3.355 7.059 1.00 4.14 N ATOM 822 CA ARG B 125 10.481 -2.227 7.491 1.00 34.32 C ATOM 823 C ARG B 125 9.010 -2.509 7.250 1.00 0.14 C ATOM 824 O ARG B 125 8.649 -3.088 6.226 1.00 31.20 O ATOM 825 CB ARG B 125 10.939 -0.996 6.719 1.00 53.52 C ATOM 826 CG ARG B 125 10.293 0.297 7.152 1.00 63.35 C ATOM 827 CD ARG B 125 10.850 1.469 6.369 1.00 52.11 C ATOM 828 NE ARG B 125 12.295 1.643 6.581 1.00 64.35 N ATOM 829 CZ ARG B 125 13.168 2.055 5.646 1.00 30.43 C ATOM 830 NH1 ARG B 125 12.771 2.250 4.386 1.00 54.00 N ATOM 831 NH2 ARG B 125 14.443 2.246 5.968 1.00 34.01 N ATOM 0 H ARG B 125 11.489 -3.341 6.068 1.00 4.14 H new ATOM 0 HA ARG B 125 10.627 -2.044 8.556 1.00 34.32 H new ATOM 0 HB2 ARG B 125 12.020 -0.899 6.824 1.00 53.52 H new ATOM 0 HB3 ARG B 125 10.734 -1.151 5.660 1.00 53.52 H new ATOM 0 HG2 ARG B 125 9.215 0.236 7.005 1.00 63.35 H new ATOM 0 HG3 ARG B 125 10.462 0.453 8.217 1.00 63.35 H new ATOM 0 HD2 ARG B 125 10.656 1.319 5.307 1.00 52.11 H new ATOM 0 HD3 ARG B 125 10.329 2.380 6.663 1.00 52.11 H new ATOM 0 HE ARG B 125 12.663 1.435 7.509 1.00 64.35 H new ATOM 0 HH11 ARG B 125 11.798 2.086 4.127 1.00 54.00 H new ATOM 0 HH12 ARG B 125 13.441 2.563 3.683 1.00 54.00 H new ATOM 0 HH21 ARG B 125 14.758 2.080 6.924 1.00 34.01 H new ATOM 0 HH22 ARG B 125 15.107 2.559 5.259 1.00 34.01 H new ATOM 845 N LEU B 126 8.167 -2.109 8.164 1.00 24.35 N ATOM 846 CA LEU B 126 6.776 -2.398 8.033 1.00 14.31 C ATOM 847 C LEU B 126 6.101 -1.218 7.356 1.00 14.22 C ATOM 848 O LEU B 126 6.126 -0.088 7.868 1.00 1.02 O ATOM 849 CB LEU B 126 6.118 -2.590 9.403 1.00 3.41 C ATOM 850 CG LEU B 126 4.965 -3.611 9.483 1.00 43.13 C ATOM 851 CD1 LEU B 126 4.083 -3.604 8.268 1.00 61.22 C ATOM 852 CD2 LEU B 126 5.471 -4.988 9.798 1.00 33.34 C ATOM 0 H LEU B 126 8.423 -1.585 9.001 1.00 24.35 H new ATOM 0 HA LEU B 126 6.668 -3.315 7.453 1.00 14.31 H new ATOM 0 HB2 LEU B 126 6.889 -2.892 10.111 1.00 3.41 H new ATOM 0 HB3 LEU B 126 5.740 -1.624 9.737 1.00 3.41 H new ATOM 0 HG LEU B 126 4.332 -3.292 10.311 1.00 43.13 H new ATOM 0 HD11 LEU B 126 3.292 -4.345 8.388 1.00 61.22 H new ATOM 0 HD12 LEU B 126 3.639 -2.616 8.146 1.00 61.22 H new ATOM 0 HD13 LEU B 126 4.676 -3.847 7.386 1.00 61.22 H new ATOM 0 HD21 LEU B 126 4.632 -5.682 9.847 1.00 33.34 H new ATOM 0 HD22 LEU B 126 6.162 -5.309 9.019 1.00 33.34 H new ATOM 0 HD23 LEU B 126 5.987 -4.975 10.758 1.00 33.34 H new ATOM 864 N TYR B 127 5.531 -1.479 6.235 1.00 43.10 N ATOM 865 CA TYR B 127 4.791 -0.521 5.491 1.00 41.53 C ATOM 866 C TYR B 127 3.301 -0.757 5.707 1.00 33.13 C ATOM 867 O TYR B 127 2.792 -1.829 5.452 1.00 33.00 O ATOM 868 CB TYR B 127 5.180 -0.612 4.004 1.00 33.43 C ATOM 869 CG TYR B 127 6.599 -0.162 3.726 1.00 55.51 C ATOM 870 CD1 TYR B 127 6.897 1.183 3.552 1.00 1.11 C ATOM 871 CD2 TYR B 127 7.643 -1.077 3.651 1.00 33.11 C ATOM 872 CE1 TYR B 127 8.193 1.601 3.312 1.00 43.44 C ATOM 873 CE2 TYR B 127 8.941 -0.664 3.406 1.00 45.34 C ATOM 874 CZ TYR B 127 9.209 0.674 3.240 1.00 25.22 C ATOM 875 OH TYR B 127 10.508 1.093 3.014 1.00 61.15 O ATOM 0 H TYR B 127 5.568 -2.398 5.794 1.00 43.10 H new ATOM 0 HA TYR B 127 5.023 0.488 5.832 1.00 41.53 H new ATOM 0 HB2 TYR B 127 5.060 -1.642 3.667 1.00 33.43 H new ATOM 0 HB3 TYR B 127 4.492 -0.003 3.418 1.00 33.43 H new ATOM 0 HD1 TYR B 127 6.104 1.914 3.605 1.00 1.11 H new ATOM 0 HD2 TYR B 127 7.438 -2.129 3.786 1.00 33.11 H new ATOM 0 HE1 TYR B 127 8.408 2.651 3.181 1.00 43.44 H new ATOM 0 HE2 TYR B 127 9.739 -1.389 3.346 1.00 45.34 H new ATOM 0 HH TYR B 127 11.104 0.315 2.993 1.00 61.15 H new ATOM 885 N ARG B 128 2.639 0.226 6.231 1.00 72.45 N ATOM 886 CA ARG B 128 1.213 0.171 6.471 1.00 33.53 C ATOM 887 C ARG B 128 0.503 0.918 5.417 1.00 24.50 C ATOM 888 O ARG B 128 1.054 1.838 4.815 1.00 40.32 O ATOM 889 CB ARG B 128 0.860 0.782 7.809 1.00 42.31 C ATOM 890 CG ARG B 128 1.203 -0.063 8.981 1.00 4.32 C ATOM 891 CD ARG B 128 1.147 0.730 10.245 1.00 21.02 C ATOM 892 NE ARG B 128 1.534 -0.069 11.407 1.00 71.42 N ATOM 893 CZ ARG B 128 2.665 0.079 12.091 1.00 60.54 C ATOM 894 NH1 ARG B 128 3.631 0.852 11.607 1.00 75.23 N ATOM 895 NH2 ARG B 128 2.856 -0.603 13.211 1.00 42.13 N ATOM 0 H ARG B 128 3.071 1.106 6.512 1.00 72.45 H new ATOM 0 HA ARG B 128 0.914 -0.877 6.467 1.00 33.53 H new ATOM 0 HB2 ARG B 128 1.373 1.739 7.904 1.00 42.31 H new ATOM 0 HB3 ARG B 128 -0.210 0.991 7.828 1.00 42.31 H new ATOM 0 HG2 ARG B 128 0.511 -0.903 9.043 1.00 4.32 H new ATOM 0 HG3 ARG B 128 2.202 -0.481 8.853 1.00 4.32 H new ATOM 0 HD2 ARG B 128 1.807 1.593 10.162 1.00 21.02 H new ATOM 0 HD3 ARG B 128 0.137 1.114 10.388 1.00 21.02 H new ATOM 0 HE ARG B 128 0.888 -0.795 11.716 1.00 71.42 H new ATOM 0 HH11 ARG B 128 3.504 1.329 10.714 1.00 75.23 H new ATOM 0 HH12 ARG B 128 4.500 0.969 12.128 1.00 75.23 H new ATOM 0 HH21 ARG B 128 2.136 -1.241 13.548 1.00 42.13 H new ATOM 0 HH22 ARG B 128 3.723 -0.490 13.736 1.00 42.13 H new ATOM 909 N LEU B 129 -0.697 0.559 5.198 1.00 44.01 N ATOM 910 CA LEU B 129 -1.476 1.200 4.222 1.00 74.52 C ATOM 911 C LEU B 129 -2.672 1.846 4.881 1.00 61.41 C ATOM 912 O LEU B 129 -3.396 1.201 5.645 1.00 34.04 O ATOM 913 CB LEU B 129 -1.941 0.177 3.179 1.00 75.12 C ATOM 914 CG LEU B 129 -0.842 -0.688 2.546 1.00 33.25 C ATOM 915 CD1 LEU B 129 -1.413 -1.616 1.512 1.00 72.40 C ATOM 916 CD2 LEU B 129 0.246 0.151 1.941 1.00 30.11 C ATOM 0 H LEU B 129 -1.171 -0.195 5.695 1.00 44.01 H new ATOM 0 HA LEU B 129 -0.881 1.967 3.725 1.00 74.52 H new ATOM 0 HB2 LEU B 129 -2.671 -0.484 3.648 1.00 75.12 H new ATOM 0 HB3 LEU B 129 -2.459 0.710 2.382 1.00 75.12 H new ATOM 0 HG LEU B 129 -0.404 -1.283 3.347 1.00 33.25 H new ATOM 0 HD11 LEU B 129 -0.612 -2.216 1.080 1.00 72.40 H new ATOM 0 HD12 LEU B 129 -2.148 -2.272 1.978 1.00 72.40 H new ATOM 0 HD13 LEU B 129 -1.894 -1.033 0.726 1.00 72.40 H new ATOM 0 HD21 LEU B 129 1.005 -0.498 1.503 1.00 30.11 H new ATOM 0 HD22 LEU B 129 -0.176 0.790 1.166 1.00 30.11 H new ATOM 0 HD23 LEU B 129 0.700 0.770 2.714 1.00 30.11 H new ATOM 928 N CYS B 130 -2.833 3.106 4.654 1.00 3.51 N ATOM 929 CA CYS B 130 -4.033 3.794 5.035 1.00 60.34 C ATOM 930 C CYS B 130 -4.580 4.427 3.816 1.00 71.55 C ATOM 931 O CYS B 130 -3.807 4.887 2.955 1.00 25.12 O ATOM 932 CB CYS B 130 -3.857 4.763 6.228 1.00 63.44 C ATOM 933 SG CYS B 130 -2.517 5.950 6.166 1.00 41.12 S ATOM 0 H CYS B 130 -2.137 3.695 4.198 1.00 3.51 H new ATOM 0 HA CYS B 130 -4.754 3.079 5.431 1.00 60.34 H new ATOM 0 HB2 CYS B 130 -4.788 5.318 6.346 1.00 63.44 H new ATOM 0 HB3 CYS B 130 -3.728 4.162 7.128 1.00 63.44 H new ATOM 938 N CYS B 131 -5.867 4.416 3.670 1.00 75.20 N ATOM 939 CA CYS B 131 -6.410 4.839 2.424 1.00 21.32 C ATOM 940 C CYS B 131 -7.647 5.661 2.639 1.00 51.32 C ATOM 941 O CYS B 131 -8.358 5.474 3.632 1.00 42.45 O ATOM 942 CB CYS B 131 -6.731 3.606 1.595 1.00 61.02 C ATOM 943 SG CYS B 131 -6.891 3.920 -0.174 1.00 71.01 S ATOM 0 H CYS B 131 -6.543 4.127 4.377 1.00 75.20 H new ATOM 0 HA CYS B 131 -5.685 5.461 1.899 1.00 21.32 H new ATOM 0 HB2 CYS B 131 -5.948 2.864 1.751 1.00 61.02 H new ATOM 0 HB3 CYS B 131 -7.661 3.169 1.960 1.00 61.02 H new ATOM 948 N ARG B 132 -7.900 6.563 1.724 1.00 72.35 N ATOM 949 CA ARG B 132 -9.037 7.431 1.806 1.00 13.12 C ATOM 950 C ARG B 132 -10.139 6.924 0.893 1.00 23.04 C ATOM 951 O ARG B 132 -11.152 6.430 1.406 1.00 38.61 O ATOM 952 CB ARG B 132 -8.651 8.902 1.530 1.00 32.14 C ATOM 953 CG ARG B 132 -8.117 9.214 0.138 1.00 12.20 C ATOM 954 CD ARG B 132 -7.633 10.648 0.079 1.00 74.30 C ATOM 955 NE ARG B 132 -7.225 11.088 -1.262 1.00 74.15 N ATOM 956 CZ ARG B 132 -6.291 12.036 -1.490 1.00 13.41 C ATOM 957 NH1 ARG B 132 -5.658 12.597 -0.471 1.00 0.33 N ATOM 958 NH2 ARG B 132 -5.997 12.406 -2.732 1.00 53.20 N ATOM 959 OXT ARG B 132 -9.956 6.925 -0.342 1.00 38.61 O ATOM 0 H ARG B 132 -7.318 6.713 0.900 1.00 72.35 H new ATOM 0 HA ARG B 132 -9.423 7.416 2.825 1.00 13.12 H new ATOM 0 HB2 ARG B 132 -9.529 9.524 1.706 1.00 32.14 H new ATOM 0 HB3 ARG B 132 -7.898 9.200 2.259 1.00 32.14 H new ATOM 0 HG2 ARG B 132 -7.300 8.535 -0.108 1.00 12.20 H new ATOM 0 HG3 ARG B 132 -8.899 9.054 -0.605 1.00 12.20 H new ATOM 0 HD2 ARG B 132 -8.426 11.303 0.439 1.00 74.30 H new ATOM 0 HD3 ARG B 132 -6.790 10.764 0.760 1.00 74.30 H new ATOM 0 HE ARG B 132 -7.673 10.652 -2.068 1.00 74.15 H new ATOM 0 HH11 ARG B 132 -5.876 12.313 0.484 1.00 0.33 H new ATOM 0 HH12 ARG B 132 -4.952 13.313 -0.641 1.00 0.33 H new ATOM 0 HH21 ARG B 132 -6.478 11.973 -3.520 1.00 53.20 H new ATOM 0 HH22 ARG B 132 -5.290 13.123 -2.897 1.00 53.20 H new