USER MOD reduce.3.24.130724 H: found=0, std=0, add=481, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 482 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: B 123 SER OG : rot 13:sc= 1.09 USER MOD Set 1.2: B 127 TYR OH : rot 177:sc= 0.00575 USER MOD Single : A 1 ALA N :NH3+ 137:sc= 0.0335 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 4 TYR OH : rot 30:sc= -0.107 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0.0117 USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot -50:sc= 0.293 USER MOD Single : A 17 SER OG : rot 167:sc= 1.31 USER MOD Single : A 23 SER OG : rot 14:sc= 0.858 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : B 102 THR OG1 : rot -150:sc= 0 USER MOD Single : B 104 TYR OH : rot 180:sc= -0.14 USER MOD Single : B 107 THR OG1 : rot 180:sc= 0.0257 USER MOD Single : B 112 THR OG1 : rot 180:sc= 0 USER MOD Single : B 115 SER OG : rot -162:sc= 0.755 USER MOD Single : B 117 SER OG : rot 109:sc= 1.48 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -11.404 -1.229 5.017 1.00 10.01 N ATOM 2 CA ALA A 1 -10.699 -1.218 3.749 1.00 61.35 C ATOM 3 C ALA A 1 -9.664 -2.311 3.754 1.00 50.24 C ATOM 4 O ALA A 1 -8.961 -2.495 4.751 1.00 30.23 O ATOM 5 CB ALA A 1 -10.024 0.135 3.539 1.00 52.21 C ATOM 0 H1 ALA A 1 -11.525 -0.253 5.355 1.00 10.01 H new ATOM 0 H2 ALA A 1 -12.337 -1.671 4.892 1.00 10.01 H new ATOM 0 H3 ALA A 1 -10.855 -1.771 5.715 1.00 10.01 H new ATOM 0 HA ALA A 1 -11.406 -1.386 2.937 1.00 61.35 H new ATOM 0 HB1 ALA A 1 -9.497 0.135 2.585 1.00 52.21 H new ATOM 0 HB2 ALA A 1 -10.779 0.922 3.536 1.00 52.21 H new ATOM 0 HB3 ALA A 1 -9.314 0.316 4.346 1.00 52.21 H new ATOM 13 N THR A 2 -9.582 -3.060 2.685 1.00 72.12 N ATOM 14 CA THR A 2 -8.558 -4.051 2.574 1.00 51.55 C ATOM 15 C THR A 2 -7.692 -3.716 1.390 1.00 23.24 C ATOM 16 O THR A 2 -8.136 -3.784 0.242 1.00 52.44 O ATOM 17 CB THR A 2 -9.138 -5.465 2.425 1.00 45.14 C ATOM 18 OG1 THR A 2 -10.047 -5.730 3.510 1.00 74.13 O ATOM 19 CG2 THR A 2 -8.018 -6.504 2.446 1.00 44.44 C ATOM 0 H THR A 2 -10.212 -2.999 1.885 1.00 72.12 H new ATOM 0 HA THR A 2 -7.968 -4.045 3.491 1.00 51.55 H new ATOM 0 HB THR A 2 -9.666 -5.528 1.473 1.00 45.14 H new ATOM 0 HG1 THR A 2 -10.418 -6.632 3.413 1.00 74.13 H new ATOM 0 HG21 THR A 2 -8.445 -7.501 2.339 1.00 44.44 H new ATOM 0 HG22 THR A 2 -7.330 -6.314 1.622 1.00 44.44 H new ATOM 0 HG23 THR A 2 -7.479 -6.439 3.391 1.00 44.44 H new ATOM 27 N CYS A 3 -6.479 -3.350 1.666 1.00 22.34 N ATOM 28 CA CYS A 3 -5.548 -2.962 0.652 1.00 71.44 C ATOM 29 C CYS A 3 -4.360 -3.909 0.731 1.00 31.15 C ATOM 30 O CYS A 3 -4.179 -4.597 1.747 1.00 72.12 O ATOM 31 CB CYS A 3 -5.049 -1.517 0.891 1.00 74.12 C ATOM 32 SG CYS A 3 -6.313 -0.169 1.102 1.00 32.24 S ATOM 0 H CYS A 3 -6.103 -3.312 2.613 1.00 22.34 H new ATOM 0 HA CYS A 3 -6.031 -3.005 -0.324 1.00 71.44 H new ATOM 0 HB2 CYS A 3 -4.421 -1.526 1.782 1.00 74.12 H new ATOM 0 HB3 CYS A 3 -4.409 -1.244 0.052 1.00 74.12 H new ATOM 37 N TYR A 4 -3.556 -3.944 -0.297 1.00 21.21 N ATOM 38 CA TYR A 4 -2.398 -4.806 -0.329 1.00 60.23 C ATOM 39 C TYR A 4 -1.355 -4.274 -1.283 1.00 4.02 C ATOM 40 O TYR A 4 -1.688 -3.638 -2.298 1.00 25.11 O ATOM 41 CB TYR A 4 -2.769 -6.289 -0.592 1.00 12.35 C ATOM 42 CG TYR A 4 -3.676 -6.537 -1.777 1.00 60.22 C ATOM 43 CD1 TYR A 4 -5.059 -6.498 -1.624 1.00 10.32 C ATOM 44 CD2 TYR A 4 -3.165 -6.823 -3.031 1.00 52.32 C ATOM 45 CE1 TYR A 4 -5.901 -6.729 -2.683 1.00 73.04 C ATOM 46 CE2 TYR A 4 -4.003 -7.057 -4.100 1.00 34.32 C ATOM 47 CZ TYR A 4 -5.371 -7.008 -3.921 1.00 62.43 C ATOM 48 OH TYR A 4 -6.211 -7.244 -4.988 1.00 41.15 O ATOM 0 H TYR A 4 -3.682 -3.378 -1.136 1.00 21.21 H new ATOM 0 HA TYR A 4 -1.951 -4.797 0.665 1.00 60.23 H new ATOM 0 HB2 TYR A 4 -1.849 -6.855 -0.737 1.00 12.35 H new ATOM 0 HB3 TYR A 4 -3.251 -6.688 0.301 1.00 12.35 H new ATOM 0 HD1 TYR A 4 -5.478 -6.282 -0.652 1.00 10.32 H new ATOM 0 HD2 TYR A 4 -2.095 -6.863 -3.174 1.00 52.32 H new ATOM 0 HE1 TYR A 4 -6.972 -6.692 -2.545 1.00 73.04 H new ATOM 0 HE2 TYR A 4 -3.591 -7.278 -5.074 1.00 34.32 H new ATOM 0 HH TYR A 4 -7.044 -6.741 -4.866 1.00 41.15 H new ATOM 58 N CYS A 5 -0.117 -4.500 -0.941 1.00 23.12 N ATOM 59 CA CYS A 5 1.008 -3.975 -1.676 1.00 64.14 C ATOM 60 C CYS A 5 1.445 -4.989 -2.746 1.00 71.44 C ATOM 61 O CYS A 5 2.010 -6.039 -2.419 1.00 4.42 O ATOM 62 CB CYS A 5 2.163 -3.725 -0.681 1.00 22.02 C ATOM 63 SG CYS A 5 1.664 -2.810 0.818 1.00 60.20 S ATOM 0 H CYS A 5 0.146 -5.062 -0.132 1.00 23.12 H new ATOM 0 HA CYS A 5 0.735 -3.043 -2.171 1.00 64.14 H new ATOM 0 HB2 CYS A 5 2.588 -4.684 -0.385 1.00 22.02 H new ATOM 0 HB3 CYS A 5 2.952 -3.170 -1.188 1.00 22.02 H new ATOM 68 N ARG A 6 1.162 -4.700 -4.014 1.00 53.11 N ATOM 69 CA ARG A 6 1.523 -5.610 -5.097 1.00 40.14 C ATOM 70 C ARG A 6 2.582 -5.071 -6.023 1.00 61.32 C ATOM 71 O ARG A 6 2.603 -3.896 -6.347 1.00 0.11 O ATOM 72 CB ARG A 6 0.305 -6.238 -5.820 1.00 24.51 C ATOM 73 CG ARG A 6 -0.836 -5.312 -6.248 1.00 21.33 C ATOM 74 CD ARG A 6 -0.524 -4.394 -7.430 1.00 12.11 C ATOM 75 NE ARG A 6 -1.731 -3.591 -7.800 1.00 44.22 N ATOM 76 CZ ARG A 6 -1.984 -2.971 -8.992 1.00 22.23 C ATOM 77 NH1 ARG A 6 -1.129 -3.030 -9.977 1.00 4.12 N ATOM 78 NH2 ARG A 6 -3.126 -2.318 -9.183 1.00 14.23 N ATOM 0 H ARG A 6 0.687 -3.849 -4.315 1.00 53.11 H new ATOM 0 HA ARG A 6 2.006 -6.452 -4.601 1.00 40.14 H new ATOM 0 HB2 ARG A 6 0.672 -6.748 -6.711 1.00 24.51 H new ATOM 0 HB3 ARG A 6 -0.114 -7.002 -5.165 1.00 24.51 H new ATOM 0 HG2 ARG A 6 -1.702 -5.923 -6.503 1.00 21.33 H new ATOM 0 HG3 ARG A 6 -1.121 -4.695 -5.395 1.00 21.33 H new ATOM 0 HD2 ARG A 6 0.299 -3.727 -7.173 1.00 12.11 H new ATOM 0 HD3 ARG A 6 -0.199 -4.988 -8.284 1.00 12.11 H new ATOM 0 HE ARG A 6 -2.447 -3.495 -7.080 1.00 44.22 H new ATOM 0 HH11 ARG A 6 -0.256 -3.545 -9.864 1.00 4.12 H new ATOM 0 HH12 ARG A 6 -1.334 -2.561 -10.859 1.00 4.12 H new ATOM 0 HH21 ARG A 6 -3.821 -2.277 -8.437 1.00 14.23 H new ATOM 0 HH22 ARG A 6 -3.307 -1.858 -10.075 1.00 14.23 H new ATOM 92 N THR A 7 3.431 -5.954 -6.470 1.00 32.51 N ATOM 93 CA THR A 7 4.610 -5.601 -7.239 1.00 5.41 C ATOM 94 C THR A 7 4.319 -5.445 -8.719 1.00 11.20 C ATOM 95 O THR A 7 5.178 -4.994 -9.489 1.00 63.50 O ATOM 96 CB THR A 7 5.712 -6.660 -7.041 1.00 41.20 C ATOM 97 OG1 THR A 7 5.178 -7.966 -7.313 1.00 20.13 O ATOM 98 CG2 THR A 7 6.234 -6.630 -5.623 1.00 22.22 C ATOM 0 H THR A 7 3.329 -6.957 -6.312 1.00 32.51 H new ATOM 0 HA THR A 7 4.948 -4.634 -6.868 1.00 5.41 H new ATOM 0 HB THR A 7 6.530 -6.437 -7.726 1.00 41.20 H new ATOM 0 HG1 THR A 7 5.880 -8.639 -7.189 1.00 20.13 H new ATOM 0 HG21 THR A 7 7.011 -7.385 -5.505 1.00 22.22 H new ATOM 0 HG22 THR A 7 6.650 -5.645 -5.409 1.00 22.22 H new ATOM 0 HG23 THR A 7 5.418 -6.838 -4.931 1.00 22.22 H new ATOM 106 N GLY A 8 3.124 -5.784 -9.116 1.00 31.11 N ATOM 107 CA GLY A 8 2.787 -5.728 -10.496 1.00 51.34 C ATOM 108 C GLY A 8 1.373 -5.357 -10.681 1.00 51.43 C ATOM 109 O GLY A 8 1.062 -4.199 -10.790 1.00 2.55 O ATOM 0 H GLY A 8 2.375 -6.100 -8.500 1.00 31.11 H new ATOM 0 HA2 GLY A 8 3.426 -5.003 -11.001 1.00 51.34 H new ATOM 0 HA3 GLY A 8 2.976 -6.696 -10.959 1.00 51.34 H new ATOM 113 N ARG A 9 0.512 -6.324 -10.660 1.00 73.22 N ATOM 114 CA ARG A 9 -0.897 -6.112 -10.853 1.00 54.15 C ATOM 115 C ARG A 9 -1.694 -6.931 -9.841 1.00 55.44 C ATOM 116 O ARG A 9 -1.118 -7.704 -9.079 1.00 32.31 O ATOM 117 CB ARG A 9 -1.291 -6.498 -12.277 1.00 24.21 C ATOM 118 CG ARG A 9 -0.906 -7.913 -12.658 1.00 40.30 C ATOM 119 CD ARG A 9 -1.263 -8.224 -14.097 1.00 71.10 C ATOM 120 NE ARG A 9 -0.863 -9.584 -14.479 1.00 72.04 N ATOM 121 CZ ARG A 9 -1.379 -10.278 -15.506 1.00 71.04 C ATOM 122 NH1 ARG A 9 -2.304 -9.731 -16.290 1.00 73.25 N ATOM 123 NH2 ARG A 9 -0.942 -11.507 -15.763 1.00 33.12 N ATOM 0 H ARG A 9 0.766 -7.300 -10.506 1.00 73.22 H new ATOM 0 HA ARG A 9 -1.122 -5.056 -10.701 1.00 54.15 H new ATOM 0 HB2 ARG A 9 -2.369 -6.382 -12.389 1.00 24.21 H new ATOM 0 HB3 ARG A 9 -0.822 -5.804 -12.974 1.00 24.21 H new ATOM 0 HG2 ARG A 9 0.165 -8.050 -12.511 1.00 40.30 H new ATOM 0 HG3 ARG A 9 -1.411 -8.618 -11.998 1.00 40.30 H new ATOM 0 HD2 ARG A 9 -2.338 -8.109 -14.237 1.00 71.10 H new ATOM 0 HD3 ARG A 9 -0.777 -7.504 -14.755 1.00 71.10 H new ATOM 0 HE ARG A 9 -0.138 -10.036 -13.922 1.00 72.04 H new ATOM 0 HH11 ARG A 9 -2.625 -8.779 -16.112 1.00 73.25 H new ATOM 0 HH12 ARG A 9 -2.692 -10.263 -17.069 1.00 73.25 H new ATOM 0 HH21 ARG A 9 -0.215 -11.922 -15.180 1.00 33.12 H new ATOM 0 HH22 ARG A 9 -1.334 -12.035 -16.543 1.00 33.12 H new ATOM 137 N CYS A 10 -2.991 -6.750 -9.831 1.00 11.30 N ATOM 138 CA CYS A 10 -3.877 -7.498 -8.955 1.00 33.22 C ATOM 139 C CYS A 10 -5.165 -7.805 -9.676 1.00 73.02 C ATOM 140 O CYS A 10 -5.438 -7.204 -10.732 1.00 53.22 O ATOM 141 CB CYS A 10 -4.146 -6.740 -7.639 1.00 3.42 C ATOM 142 SG CYS A 10 -4.673 -5.021 -7.834 1.00 21.14 S ATOM 0 H CYS A 10 -3.470 -6.078 -10.430 1.00 11.30 H new ATOM 0 HA CYS A 10 -3.388 -8.435 -8.689 1.00 33.22 H new ATOM 0 HB2 CYS A 10 -4.912 -7.277 -7.079 1.00 3.42 H new ATOM 0 HB3 CYS A 10 -3.238 -6.759 -7.036 1.00 3.42 H new ATOM 147 N ALA A 11 -5.954 -8.731 -9.136 1.00 2.41 N ATOM 148 CA ALA A 11 -7.220 -9.117 -9.740 1.00 63.24 C ATOM 149 C ALA A 11 -8.265 -8.035 -9.545 1.00 53.34 C ATOM 150 O ALA A 11 -9.039 -8.058 -8.594 1.00 22.14 O ATOM 151 CB ALA A 11 -7.710 -10.461 -9.212 1.00 11.21 C ATOM 0 H ALA A 11 -5.733 -9.230 -8.274 1.00 2.41 H new ATOM 0 HA ALA A 11 -7.052 -9.234 -10.811 1.00 63.24 H new ATOM 0 HB1 ALA A 11 -8.658 -10.715 -9.687 1.00 11.21 H new ATOM 0 HB2 ALA A 11 -6.973 -11.231 -9.439 1.00 11.21 H new ATOM 0 HB3 ALA A 11 -7.850 -10.399 -8.133 1.00 11.21 H new ATOM 157 N THR A 12 -8.202 -7.061 -10.425 1.00 2.21 N ATOM 158 CA THR A 12 -9.061 -5.888 -10.468 1.00 3.33 C ATOM 159 C THR A 12 -8.392 -4.871 -11.392 1.00 4.44 C ATOM 160 O THR A 12 -9.046 -3.965 -11.919 1.00 72.43 O ATOM 161 CB THR A 12 -9.319 -5.227 -9.051 1.00 11.52 C ATOM 162 OG1 THR A 12 -10.200 -4.089 -9.179 1.00 3.32 O ATOM 163 CG2 THR A 12 -8.023 -4.788 -8.385 1.00 5.51 C ATOM 0 H THR A 12 -7.511 -7.062 -11.175 1.00 2.21 H new ATOM 0 HA THR A 12 -10.041 -6.201 -10.829 1.00 3.33 H new ATOM 0 HB THR A 12 -9.785 -5.986 -8.423 1.00 11.52 H new ATOM 0 HG1 THR A 12 -10.352 -3.692 -8.296 1.00 3.32 H new ATOM 0 HG21 THR A 12 -8.245 -4.340 -7.416 1.00 5.51 H new ATOM 0 HG22 THR A 12 -7.375 -5.653 -8.245 1.00 5.51 H new ATOM 0 HG23 THR A 12 -7.519 -4.056 -9.016 1.00 5.51 H new ATOM 171 N ARG A 13 -7.067 -5.056 -11.581 1.00 61.11 N ATOM 172 CA ARG A 13 -6.247 -4.213 -12.429 1.00 13.03 C ATOM 173 C ARG A 13 -6.199 -2.763 -12.027 1.00 23.41 C ATOM 174 O ARG A 13 -5.444 -2.396 -11.116 1.00 30.11 O ATOM 175 CB ARG A 13 -6.524 -4.410 -13.920 1.00 13.12 C ATOM 176 CG ARG A 13 -5.674 -5.478 -14.578 1.00 11.30 C ATOM 177 CD ARG A 13 -4.233 -4.991 -14.711 1.00 54.12 C ATOM 178 NE ARG A 13 -4.187 -3.759 -15.522 1.00 14.21 N ATOM 179 CZ ARG A 13 -3.085 -3.095 -15.889 1.00 43.22 C ATOM 180 NH1 ARG A 13 -1.879 -3.570 -15.600 1.00 33.01 N ATOM 181 NH2 ARG A 13 -3.198 -1.957 -16.573 1.00 62.22 N ATOM 0 H ARG A 13 -6.545 -5.810 -11.135 1.00 61.11 H new ATOM 0 HA ARG A 13 -5.233 -4.572 -12.254 1.00 13.03 H new ATOM 0 HB2 ARG A 13 -7.575 -4.667 -14.051 1.00 13.12 H new ATOM 0 HB3 ARG A 13 -6.361 -3.464 -14.436 1.00 13.12 H new ATOM 0 HG2 ARG A 13 -5.704 -6.393 -13.987 1.00 11.30 H new ATOM 0 HG3 ARG A 13 -6.077 -5.720 -15.561 1.00 11.30 H new ATOM 0 HD2 ARG A 13 -3.812 -4.802 -13.723 1.00 54.12 H new ATOM 0 HD3 ARG A 13 -3.621 -5.764 -15.175 1.00 54.12 H new ATOM 0 HE ARG A 13 -5.081 -3.377 -15.832 1.00 14.21 H new ATOM 0 HH11 ARG A 13 -1.786 -4.450 -15.093 1.00 33.01 H new ATOM 0 HH12 ARG A 13 -1.046 -3.055 -15.885 1.00 33.01 H new ATOM 0 HH21 ARG A 13 -4.121 -1.596 -16.814 1.00 62.22 H new ATOM 0 HH22 ARG A 13 -2.361 -1.446 -16.855 1.00 62.22 H new ATOM 195 N GLU A 14 -7.020 -1.946 -12.641 1.00 34.41 N ATOM 196 CA GLU A 14 -6.967 -0.540 -12.386 1.00 61.12 C ATOM 197 C GLU A 14 -7.753 -0.124 -11.168 1.00 40.12 C ATOM 198 O GLU A 14 -8.886 0.344 -11.233 1.00 51.03 O ATOM 199 CB GLU A 14 -7.222 0.295 -13.634 1.00 55.35 C ATOM 200 CG GLU A 14 -6.104 0.117 -14.657 1.00 74.40 C ATOM 201 CD GLU A 14 -6.344 0.822 -15.959 1.00 71.52 C ATOM 202 OE1 GLU A 14 -6.030 2.025 -16.069 1.00 2.01 O ATOM 203 OE2 GLU A 14 -6.824 0.171 -16.910 1.00 11.04 O ATOM 0 H GLU A 14 -7.727 -2.235 -13.317 1.00 34.41 H new ATOM 0 HA GLU A 14 -5.936 -0.314 -12.116 1.00 61.12 H new ATOM 0 HB2 GLU A 14 -8.174 0.007 -14.079 1.00 55.35 H new ATOM 0 HB3 GLU A 14 -7.303 1.347 -13.360 1.00 55.35 H new ATOM 0 HG2 GLU A 14 -5.171 0.481 -14.226 1.00 74.40 H new ATOM 0 HG3 GLU A 14 -5.971 -0.947 -14.852 1.00 74.40 H new ATOM 210 N SER A 15 -7.139 -0.392 -10.062 1.00 71.10 N ATOM 211 CA SER A 15 -7.596 -0.049 -8.756 1.00 53.10 C ATOM 212 C SER A 15 -6.351 0.396 -8.008 1.00 3.21 C ATOM 213 O SER A 15 -6.269 0.356 -6.781 1.00 74.34 O ATOM 214 CB SER A 15 -8.219 -1.292 -8.099 1.00 65.40 C ATOM 215 OG SER A 15 -8.768 -1.007 -6.819 1.00 73.00 O ATOM 0 H SER A 15 -6.248 -0.888 -10.047 1.00 71.10 H new ATOM 0 HA SER A 15 -8.356 0.732 -8.760 1.00 53.10 H new ATOM 0 HB2 SER A 15 -9.000 -1.690 -8.747 1.00 65.40 H new ATOM 0 HB3 SER A 15 -7.460 -2.068 -8.002 1.00 65.40 H new ATOM 0 HG SER A 15 -8.107 -0.526 -6.279 1.00 73.00 H new ATOM 221 N LEU A 16 -5.383 0.855 -8.786 1.00 30.13 N ATOM 222 CA LEU A 16 -4.121 1.284 -8.274 1.00 30.33 C ATOM 223 C LEU A 16 -4.335 2.657 -7.698 1.00 61.52 C ATOM 224 O LEU A 16 -4.627 3.621 -8.408 1.00 2.11 O ATOM 225 CB LEU A 16 -3.063 1.248 -9.413 1.00 0.35 C ATOM 226 CG LEU A 16 -1.568 1.524 -9.106 1.00 32.21 C ATOM 227 CD1 LEU A 16 -0.780 1.343 -10.376 1.00 12.31 C ATOM 228 CD2 LEU A 16 -1.347 2.930 -8.598 1.00 54.12 C ATOM 0 H LEU A 16 -5.467 0.935 -9.799 1.00 30.13 H new ATOM 0 HA LEU A 16 -3.738 0.631 -7.490 1.00 30.33 H new ATOM 0 HB2 LEU A 16 -3.120 0.262 -9.875 1.00 0.35 H new ATOM 0 HB3 LEU A 16 -3.376 1.971 -10.166 1.00 0.35 H new ATOM 0 HG LEU A 16 -1.245 0.829 -8.331 1.00 32.21 H new ATOM 0 HD11 LEU A 16 0.275 1.533 -10.180 1.00 12.31 H new ATOM 0 HD12 LEU A 16 -0.903 0.322 -10.739 1.00 12.31 H new ATOM 0 HD13 LEU A 16 -1.140 2.042 -11.131 1.00 12.31 H new ATOM 0 HD21 LEU A 16 -0.287 3.081 -8.395 1.00 54.12 H new ATOM 0 HD22 LEU A 16 -1.678 3.645 -9.351 1.00 54.12 H new ATOM 0 HD23 LEU A 16 -1.917 3.079 -7.681 1.00 54.12 H new ATOM 240 N SER A 17 -4.201 2.719 -6.433 1.00 70.34 N ATOM 241 CA SER A 17 -4.532 3.874 -5.667 1.00 34.45 C ATOM 242 C SER A 17 -3.310 4.516 -5.043 1.00 21.01 C ATOM 243 O SER A 17 -3.411 5.560 -4.393 1.00 50.54 O ATOM 244 CB SER A 17 -5.514 3.436 -4.606 1.00 32.33 C ATOM 245 OG SER A 17 -5.004 2.322 -3.889 1.00 54.22 O ATOM 0 H SER A 17 -3.846 1.945 -5.872 1.00 70.34 H new ATOM 0 HA SER A 17 -4.969 4.634 -6.315 1.00 34.45 H new ATOM 0 HB2 SER A 17 -5.709 4.260 -3.920 1.00 32.33 H new ATOM 0 HB3 SER A 17 -6.466 3.174 -5.068 1.00 32.33 H new ATOM 0 HG SER A 17 -5.541 2.179 -3.082 1.00 54.22 H new ATOM 251 N GLY A 18 -2.176 3.887 -5.215 1.00 30.31 N ATOM 252 CA GLY A 18 -0.960 4.415 -4.684 1.00 71.12 C ATOM 253 C GLY A 18 0.210 3.587 -5.095 1.00 75.43 C ATOM 254 O GLY A 18 0.029 2.445 -5.534 1.00 45.53 O ATOM 0 H GLY A 18 -2.076 3.007 -5.721 1.00 30.31 H new ATOM 0 HA2 GLY A 18 -0.823 5.440 -5.030 1.00 71.12 H new ATOM 0 HA3 GLY A 18 -1.020 4.451 -3.596 1.00 71.12 H new ATOM 258 N VAL A 19 1.398 4.144 -4.985 1.00 63.41 N ATOM 259 CA VAL A 19 2.625 3.426 -5.299 1.00 21.24 C ATOM 260 C VAL A 19 3.731 3.741 -4.323 1.00 22.50 C ATOM 261 O VAL A 19 3.783 4.830 -3.739 1.00 52.14 O ATOM 262 CB VAL A 19 3.167 3.684 -6.737 1.00 1.43 C ATOM 263 CG1 VAL A 19 2.287 3.064 -7.784 1.00 33.14 C ATOM 264 CG2 VAL A 19 3.337 5.167 -7.005 1.00 25.34 C ATOM 0 H VAL A 19 1.545 5.105 -4.676 1.00 63.41 H new ATOM 0 HA VAL A 19 2.337 2.377 -5.226 1.00 21.24 H new ATOM 0 HB VAL A 19 4.146 3.208 -6.795 1.00 1.43 H new ATOM 0 HG11 VAL A 19 2.699 3.267 -8.772 1.00 33.14 H new ATOM 0 HG12 VAL A 19 2.237 1.987 -7.626 1.00 33.14 H new ATOM 0 HG13 VAL A 19 1.285 3.488 -7.715 1.00 33.14 H new ATOM 0 HG21 VAL A 19 3.717 5.313 -8.016 1.00 25.34 H new ATOM 0 HG22 VAL A 19 2.374 5.668 -6.903 1.00 25.34 H new ATOM 0 HG23 VAL A 19 4.043 5.588 -6.289 1.00 25.34 H new ATOM 274 N CYS A 20 4.584 2.797 -4.149 1.00 31.14 N ATOM 275 CA CYS A 20 5.772 2.927 -3.351 1.00 4.23 C ATOM 276 C CYS A 20 6.819 1.986 -3.868 1.00 21.54 C ATOM 277 O CYS A 20 6.600 0.803 -3.930 1.00 44.12 O ATOM 278 CB CYS A 20 5.485 2.673 -1.848 1.00 2.12 C ATOM 279 SG CYS A 20 4.512 1.188 -1.456 1.00 64.43 S ATOM 0 H CYS A 20 4.479 1.874 -4.570 1.00 31.14 H new ATOM 0 HA CYS A 20 6.136 3.951 -3.431 1.00 4.23 H new ATOM 0 HB2 CYS A 20 6.438 2.606 -1.324 1.00 2.12 H new ATOM 0 HB3 CYS A 20 4.961 3.541 -1.448 1.00 2.12 H new ATOM 284 N GLU A 21 7.942 2.492 -4.265 1.00 65.11 N ATOM 285 CA GLU A 21 8.961 1.623 -4.751 1.00 53.15 C ATOM 286 C GLU A 21 9.916 1.363 -3.651 1.00 13.11 C ATOM 287 O GLU A 21 10.508 2.286 -3.073 1.00 73.14 O ATOM 288 CB GLU A 21 9.618 2.165 -6.030 1.00 43.41 C ATOM 289 CG GLU A 21 10.673 1.241 -6.691 1.00 44.13 C ATOM 290 CD GLU A 21 12.048 1.235 -6.038 1.00 10.35 C ATOM 291 OE1 GLU A 21 12.900 2.053 -6.445 1.00 21.12 O ATOM 292 OE2 GLU A 21 12.313 0.405 -5.152 1.00 60.44 O ATOM 0 H GLU A 21 8.174 3.485 -4.263 1.00 65.11 H new ATOM 0 HA GLU A 21 8.528 0.670 -5.056 1.00 53.15 H new ATOM 0 HB2 GLU A 21 8.834 2.370 -6.759 1.00 43.41 H new ATOM 0 HB3 GLU A 21 10.093 3.118 -5.796 1.00 43.41 H new ATOM 0 HG2 GLU A 21 10.287 0.222 -6.691 1.00 44.13 H new ATOM 0 HG3 GLU A 21 10.788 1.539 -7.733 1.00 44.13 H new ATOM 299 N ILE A 22 10.030 0.114 -3.333 1.00 50.41 N ATOM 300 CA ILE A 22 10.798 -0.324 -2.223 1.00 61.13 C ATOM 301 C ILE A 22 11.590 -1.538 -2.664 1.00 63.33 C ATOM 302 O ILE A 22 11.034 -2.458 -3.283 1.00 64.25 O ATOM 303 CB ILE A 22 9.879 -0.743 -1.039 1.00 72.12 C ATOM 304 CG1 ILE A 22 8.760 0.295 -0.823 1.00 63.24 C ATOM 305 CG2 ILE A 22 10.719 -0.872 0.228 1.00 4.34 C ATOM 306 CD1 ILE A 22 7.748 -0.110 0.192 1.00 22.44 C ATOM 0 H ILE A 22 9.581 -0.642 -3.851 1.00 50.41 H new ATOM 0 HA ILE A 22 11.446 0.487 -1.890 1.00 61.13 H new ATOM 0 HB ILE A 22 9.415 -1.701 -1.273 1.00 72.12 H new ATOM 0 HG12 ILE A 22 9.209 1.240 -0.517 1.00 63.24 H new ATOM 0 HG13 ILE A 22 8.256 0.474 -1.773 1.00 63.24 H new ATOM 0 HG21 ILE A 22 10.079 -1.165 1.060 1.00 4.34 H new ATOM 0 HG22 ILE A 22 11.489 -1.628 0.078 1.00 4.34 H new ATOM 0 HG23 ILE A 22 11.189 0.086 0.452 1.00 4.34 H new ATOM 0 HD11 ILE A 22 6.995 0.672 0.287 1.00 22.44 H new ATOM 0 HD12 ILE A 22 7.270 -1.038 -0.121 1.00 22.44 H new ATOM 0 HD13 ILE A 22 8.238 -0.260 1.154 1.00 22.44 H new ATOM 318 N SER A 23 12.864 -1.533 -2.358 1.00 61.35 N ATOM 319 CA SER A 23 13.820 -2.615 -2.676 1.00 53.01 C ATOM 320 C SER A 23 13.829 -3.012 -4.176 1.00 50.32 C ATOM 321 O SER A 23 14.110 -4.159 -4.520 1.00 55.13 O ATOM 322 CB SER A 23 13.563 -3.849 -1.757 1.00 24.42 C ATOM 323 OG SER A 23 12.226 -4.341 -1.869 1.00 11.11 O ATOM 0 H SER A 23 13.300 -0.755 -1.862 1.00 61.35 H new ATOM 0 HA SER A 23 14.818 -2.225 -2.475 1.00 53.01 H new ATOM 0 HB2 SER A 23 14.263 -4.644 -2.016 1.00 24.42 H new ATOM 0 HB3 SER A 23 13.761 -3.575 -0.721 1.00 24.42 H new ATOM 0 HG SER A 23 11.799 -3.950 -2.659 1.00 11.11 H new ATOM 329 N GLY A 24 13.574 -2.054 -5.060 1.00 31.21 N ATOM 330 CA GLY A 24 13.630 -2.328 -6.484 1.00 35.05 C ATOM 331 C GLY A 24 12.296 -2.778 -7.027 1.00 4.44 C ATOM 332 O GLY A 24 12.145 -3.023 -8.228 1.00 41.30 O ATOM 0 H GLY A 24 13.330 -1.094 -4.817 1.00 31.21 H new ATOM 0 HA2 GLY A 24 13.953 -1.431 -7.013 1.00 35.05 H new ATOM 0 HA3 GLY A 24 14.378 -3.098 -6.676 1.00 35.05 H new ATOM 336 N ARG A 25 11.335 -2.882 -6.158 1.00 33.14 N ATOM 337 CA ARG A 25 10.009 -3.296 -6.514 1.00 11.12 C ATOM 338 C ARG A 25 9.064 -2.195 -6.386 1.00 72.42 C ATOM 339 O ARG A 25 9.112 -1.423 -5.438 1.00 4.51 O ATOM 340 CB ARG A 25 9.544 -4.447 -5.673 1.00 14.15 C ATOM 341 CG ARG A 25 10.156 -5.742 -6.056 1.00 10.31 C ATOM 342 CD ARG A 25 9.946 -6.768 -4.972 1.00 12.32 C ATOM 343 NE ARG A 25 10.455 -8.090 -5.320 1.00 50.11 N ATOM 344 CZ ARG A 25 10.470 -9.136 -4.480 1.00 32.15 C ATOM 345 NH1 ARG A 25 10.071 -8.989 -3.211 1.00 22.44 N ATOM 346 NH2 ARG A 25 10.901 -10.311 -4.900 1.00 35.33 N ATOM 0 H ARG A 25 11.452 -2.678 -5.165 1.00 33.14 H new ATOM 0 HA ARG A 25 10.049 -3.617 -7.555 1.00 11.12 H new ATOM 0 HB2 ARG A 25 9.774 -4.240 -4.628 1.00 14.15 H new ATOM 0 HB3 ARG A 25 8.460 -4.529 -5.750 1.00 14.15 H new ATOM 0 HG2 ARG A 25 9.718 -6.096 -6.989 1.00 10.31 H new ATOM 0 HG3 ARG A 25 11.223 -5.608 -6.236 1.00 10.31 H new ATOM 0 HD2 ARG A 25 10.435 -6.427 -4.059 1.00 12.32 H new ATOM 0 HD3 ARG A 25 8.881 -6.843 -4.754 1.00 12.32 H new ATOM 0 HE ARG A 25 10.823 -8.228 -6.261 1.00 50.11 H new ATOM 0 HH11 ARG A 25 9.754 -8.078 -2.878 1.00 22.44 H new ATOM 0 HH12 ARG A 25 10.084 -9.787 -2.576 1.00 22.44 H new ATOM 0 HH21 ARG A 25 11.222 -10.422 -5.862 1.00 35.33 H new ATOM 0 HH22 ARG A 25 10.913 -11.107 -4.263 1.00 35.33 H new ATOM 360 N LEU A 26 8.200 -2.130 -7.305 1.00 21.03 N ATOM 361 CA LEU A 26 7.227 -1.106 -7.299 1.00 12.42 C ATOM 362 C LEU A 26 6.001 -1.670 -6.627 1.00 44.23 C ATOM 363 O LEU A 26 5.360 -2.586 -7.147 1.00 12.10 O ATOM 364 CB LEU A 26 6.854 -0.685 -8.709 1.00 5.32 C ATOM 365 CG LEU A 26 6.465 0.789 -8.906 1.00 55.05 C ATOM 366 CD1 LEU A 26 5.606 1.345 -7.794 1.00 21.35 C ATOM 367 CD2 LEU A 26 7.671 1.653 -9.191 1.00 34.02 C ATOM 0 H LEU A 26 8.137 -2.780 -8.088 1.00 21.03 H new ATOM 0 HA LEU A 26 7.621 -0.232 -6.781 1.00 12.42 H new ATOM 0 HB2 LEU A 26 7.696 -0.906 -9.365 1.00 5.32 H new ATOM 0 HB3 LEU A 26 6.021 -1.305 -9.041 1.00 5.32 H new ATOM 0 HG LEU A 26 5.831 0.814 -9.792 1.00 55.05 H new ATOM 0 HD11 LEU A 26 5.372 2.389 -8.002 1.00 21.35 H new ATOM 0 HD12 LEU A 26 4.681 0.772 -7.727 1.00 21.35 H new ATOM 0 HD13 LEU A 26 6.145 1.276 -6.849 1.00 21.35 H new ATOM 0 HD21 LEU A 26 7.354 2.687 -9.324 1.00 34.02 H new ATOM 0 HD22 LEU A 26 8.368 1.592 -8.355 1.00 34.02 H new ATOM 0 HD23 LEU A 26 8.162 1.304 -10.099 1.00 34.02 H new ATOM 379 N TYR A 27 5.700 -1.157 -5.502 1.00 10.32 N ATOM 380 CA TYR A 27 4.574 -1.577 -4.762 1.00 22.44 C ATOM 381 C TYR A 27 3.386 -0.712 -5.063 1.00 12.05 C ATOM 382 O TYR A 27 3.292 0.427 -4.639 1.00 4.52 O ATOM 383 CB TYR A 27 4.897 -1.677 -3.267 1.00 21.22 C ATOM 384 CG TYR A 27 5.749 -2.882 -2.939 1.00 34.11 C ATOM 385 CD1 TYR A 27 5.159 -4.122 -2.745 1.00 73.22 C ATOM 386 CD2 TYR A 27 7.135 -2.792 -2.844 1.00 2.14 C ATOM 387 CE1 TYR A 27 5.913 -5.242 -2.466 1.00 61.35 C ATOM 388 CE2 TYR A 27 7.903 -3.912 -2.557 1.00 22.23 C ATOM 389 CZ TYR A 27 7.281 -5.138 -2.373 1.00 12.10 C ATOM 390 OH TYR A 27 8.036 -6.271 -2.107 1.00 12.53 O ATOM 0 H TYR A 27 6.240 -0.415 -5.056 1.00 10.32 H new ATOM 0 HA TYR A 27 4.304 -2.586 -5.074 1.00 22.44 H new ATOM 0 HB2 TYR A 27 5.415 -0.772 -2.949 1.00 21.22 H new ATOM 0 HB3 TYR A 27 3.967 -1.728 -2.700 1.00 21.22 H new ATOM 0 HD1 TYR A 27 4.085 -4.212 -2.814 1.00 73.22 H new ATOM 0 HD2 TYR A 27 7.619 -1.838 -2.996 1.00 2.14 H new ATOM 0 HE1 TYR A 27 5.431 -6.198 -2.321 1.00 61.35 H new ATOM 0 HE2 TYR A 27 8.977 -3.829 -2.478 1.00 22.23 H new ATOM 0 HH TYR A 27 8.986 -6.031 -2.074 1.00 12.53 H new ATOM 400 N ARG A 28 2.532 -1.251 -5.870 1.00 54.53 N ATOM 401 CA ARG A 28 1.308 -0.628 -6.256 1.00 51.52 C ATOM 402 C ARG A 28 0.255 -1.049 -5.305 1.00 53.02 C ATOM 403 O ARG A 28 0.173 -2.228 -4.926 1.00 23.31 O ATOM 404 CB ARG A 28 0.925 -1.067 -7.646 1.00 4.13 C ATOM 405 CG ARG A 28 1.814 -0.544 -8.719 1.00 0.42 C ATOM 406 CD ARG A 28 1.585 -1.275 -10.013 1.00 2.42 C ATOM 407 NE ARG A 28 2.474 -0.789 -11.077 1.00 72.41 N ATOM 408 CZ ARG A 28 3.525 -1.454 -11.579 1.00 44.31 C ATOM 409 NH1 ARG A 28 3.918 -2.594 -11.030 1.00 73.14 N ATOM 410 NH2 ARG A 28 4.202 -0.945 -12.602 1.00 33.12 N ATOM 0 H ARG A 28 2.672 -2.168 -6.293 1.00 54.53 H new ATOM 0 HA ARG A 28 1.423 0.456 -6.246 1.00 51.52 H new ATOM 0 HB2 ARG A 28 0.930 -2.156 -7.685 1.00 4.13 H new ATOM 0 HB3 ARG A 28 -0.097 -0.745 -7.848 1.00 4.13 H new ATOM 0 HG2 ARG A 28 1.630 0.521 -8.861 1.00 0.42 H new ATOM 0 HG3 ARG A 28 2.856 -0.650 -8.417 1.00 0.42 H new ATOM 0 HD2 ARG A 28 1.748 -2.342 -9.862 1.00 2.42 H new ATOM 0 HD3 ARG A 28 0.547 -1.152 -10.322 1.00 2.42 H new ATOM 0 HE ARG A 28 2.275 0.132 -11.467 1.00 72.41 H new ATOM 0 HH11 ARG A 28 3.421 -2.969 -10.222 1.00 73.14 H new ATOM 0 HH12 ARG A 28 4.718 -3.096 -11.415 1.00 73.14 H new ATOM 0 HH21 ARG A 28 3.922 -0.050 -13.004 1.00 33.12 H new ATOM 0 HH22 ARG A 28 5.002 -1.449 -12.986 1.00 33.12 H new ATOM 424 N LEU A 29 -0.538 -0.141 -4.932 1.00 22.33 N ATOM 425 CA LEU A 29 -1.542 -0.392 -3.985 1.00 31.31 C ATOM 426 C LEU A 29 -2.864 -0.474 -4.683 1.00 30.54 C ATOM 427 O LEU A 29 -3.201 0.386 -5.479 1.00 53.11 O ATOM 428 CB LEU A 29 -1.574 0.749 -2.970 1.00 45.34 C ATOM 429 CG LEU A 29 -0.239 1.096 -2.309 1.00 54.31 C ATOM 430 CD1 LEU A 29 -0.412 2.207 -1.315 1.00 2.54 C ATOM 431 CD2 LEU A 29 0.377 -0.099 -1.645 1.00 32.32 C ATOM 0 H LEU A 29 -0.513 0.818 -5.279 1.00 22.33 H new ATOM 0 HA LEU A 29 -1.339 -1.331 -3.471 1.00 31.31 H new ATOM 0 HB2 LEU A 29 -1.953 1.641 -3.468 1.00 45.34 H new ATOM 0 HB3 LEU A 29 -2.288 0.493 -2.188 1.00 45.34 H new ATOM 0 HG LEU A 29 0.437 1.428 -3.097 1.00 54.31 H new ATOM 0 HD11 LEU A 29 0.550 2.438 -0.857 1.00 2.54 H new ATOM 0 HD12 LEU A 29 -0.794 3.093 -1.822 1.00 2.54 H new ATOM 0 HD13 LEU A 29 -1.117 1.898 -0.543 1.00 2.54 H new ATOM 0 HD21 LEU A 29 1.324 0.187 -1.187 1.00 32.32 H new ATOM 0 HD22 LEU A 29 -0.298 -0.477 -0.877 1.00 32.32 H new ATOM 0 HD23 LEU A 29 0.554 -0.877 -2.388 1.00 32.32 H new ATOM 443 N CYS A 30 -3.561 -1.527 -4.441 1.00 71.24 N ATOM 444 CA CYS A 30 -4.912 -1.677 -4.889 1.00 21.22 C ATOM 445 C CYS A 30 -5.726 -2.093 -3.724 1.00 0.21 C ATOM 446 O CYS A 30 -5.234 -2.838 -2.855 1.00 14.33 O ATOM 447 CB CYS A 30 -5.046 -2.601 -6.113 1.00 11.15 C ATOM 448 SG CYS A 30 -4.217 -4.191 -6.029 1.00 63.45 S ATOM 0 H CYS A 30 -3.207 -2.327 -3.917 1.00 71.24 H new ATOM 0 HA CYS A 30 -5.289 -0.725 -5.263 1.00 21.22 H new ATOM 0 HB2 CYS A 30 -6.107 -2.781 -6.287 1.00 11.15 H new ATOM 0 HB3 CYS A 30 -4.666 -2.067 -6.984 1.00 11.15 H new ATOM 453 N CYS A 31 -6.923 -1.609 -3.634 1.00 23.32 N ATOM 454 CA CYS A 31 -7.654 -1.813 -2.436 1.00 72.44 C ATOM 455 C CYS A 31 -9.096 -2.172 -2.734 1.00 72.21 C ATOM 456 O CYS A 31 -9.569 -2.006 -3.866 1.00 23.42 O ATOM 457 CB CYS A 31 -7.567 -0.535 -1.607 1.00 32.22 C ATOM 458 SG CYS A 31 -8.008 -0.728 0.134 1.00 24.23 S ATOM 0 H CYS A 31 -7.403 -1.081 -4.362 1.00 23.32 H new ATOM 0 HA CYS A 31 -7.229 -2.647 -1.878 1.00 72.44 H new ATOM 0 HB2 CYS A 31 -6.550 -0.148 -1.669 1.00 32.22 H new ATOM 0 HB3 CYS A 31 -8.221 0.215 -2.052 1.00 32.22 H new ATOM 463 N ARG A 32 -9.773 -2.693 -1.740 1.00 21.24 N ATOM 464 CA ARG A 32 -11.167 -3.070 -1.853 1.00 3.34 C ATOM 465 C ARG A 32 -11.930 -2.515 -0.651 1.00 10.42 C ATOM 466 O ARG A 32 -11.348 -2.399 0.457 1.00 4.04 O ATOM 467 CB ARG A 32 -11.286 -4.601 -1.898 1.00 70.21 C ATOM 468 CG ARG A 32 -10.920 -5.298 -0.590 1.00 41.01 C ATOM 469 CD ARG A 32 -10.819 -6.788 -0.777 1.00 72.52 C ATOM 470 NE ARG A 32 -10.701 -7.533 0.483 1.00 4.22 N ATOM 471 CZ ARG A 32 -10.151 -8.754 0.588 1.00 42.25 C ATOM 472 NH1 ARG A 32 -9.638 -9.350 -0.482 1.00 52.21 N ATOM 473 NH2 ARG A 32 -10.120 -9.370 1.762 1.00 63.32 N ATOM 0 H ARG A 32 -9.371 -2.870 -0.820 1.00 21.24 H new ATOM 0 HA ARG A 32 -11.590 -2.660 -2.770 1.00 3.34 H new ATOM 0 HB2 ARG A 32 -12.309 -4.867 -2.164 1.00 70.21 H new ATOM 0 HB3 ARG A 32 -10.642 -4.981 -2.691 1.00 70.21 H new ATOM 0 HG2 ARG A 32 -9.970 -4.910 -0.221 1.00 41.01 H new ATOM 0 HG3 ARG A 32 -11.671 -5.074 0.167 1.00 41.01 H new ATOM 0 HD2 ARG A 32 -11.700 -7.139 -1.315 1.00 72.52 H new ATOM 0 HD3 ARG A 32 -9.954 -7.009 -1.402 1.00 72.52 H new ATOM 0 HE ARG A 32 -11.059 -7.096 1.332 1.00 4.22 H new ATOM 0 HH11 ARG A 32 -9.661 -8.881 -1.387 1.00 52.21 H new ATOM 0 HH12 ARG A 32 -9.221 -10.277 -0.399 1.00 52.21 H new ATOM 0 HH21 ARG A 32 -10.514 -8.917 2.586 1.00 63.32 H new ATOM 0 HH22 ARG A 32 -9.702 -10.297 1.841 1.00 63.32 H new TER 487 ARG A 32 ATOM 488 N ALA B 101 -10.050 6.005 -5.139 1.00 13.11 N ATOM 489 CA ALA B 101 -9.265 5.410 -4.083 1.00 35.52 C ATOM 490 C ALA B 101 -7.879 6.015 -4.062 1.00 11.11 C ATOM 491 O ALA B 101 -7.187 6.023 -5.084 1.00 62.24 O ATOM 492 CB ALA B 101 -9.172 3.894 -4.273 1.00 12.32 C ATOM 0 HA ALA B 101 -9.756 5.612 -3.131 1.00 35.52 H new ATOM 0 HB1 ALA B 101 -8.577 3.462 -3.468 1.00 12.32 H new ATOM 0 HB2 ALA B 101 -10.173 3.463 -4.255 1.00 12.32 H new ATOM 0 HB3 ALA B 101 -8.700 3.676 -5.231 1.00 12.32 H new ATOM 498 N THR B 102 -7.489 6.548 -2.939 1.00 25.10 N ATOM 499 CA THR B 102 -6.156 7.037 -2.771 1.00 15.32 C ATOM 500 C THR B 102 -5.578 6.441 -1.528 1.00 34.34 C ATOM 501 O THR B 102 -6.032 6.728 -0.415 1.00 23.15 O ATOM 502 CB THR B 102 -6.088 8.569 -2.710 1.00 25.00 C ATOM 503 OG1 THR B 102 -6.686 9.118 -3.892 1.00 43.14 O ATOM 504 CG2 THR B 102 -4.632 9.038 -2.625 1.00 23.20 C ATOM 0 H THR B 102 -8.086 6.654 -2.119 1.00 25.10 H new ATOM 0 HA THR B 102 -5.575 6.739 -3.644 1.00 15.32 H new ATOM 0 HB THR B 102 -6.624 8.908 -1.824 1.00 25.00 H new ATOM 0 HG1 THR B 102 -6.259 9.973 -4.108 1.00 43.14 H new ATOM 0 HG21 THR B 102 -4.602 10.127 -2.583 1.00 23.20 H new ATOM 0 HG22 THR B 102 -4.169 8.627 -1.728 1.00 23.20 H new ATOM 0 HG23 THR B 102 -4.087 8.694 -3.504 1.00 23.20 H new ATOM 512 N CYS B 103 -4.599 5.619 -1.712 1.00 21.35 N ATOM 513 CA CYS B 103 -3.973 4.936 -0.633 1.00 45.22 C ATOM 514 C CYS B 103 -2.497 5.263 -0.727 1.00 70.55 C ATOM 515 O CYS B 103 -2.054 5.792 -1.756 1.00 74.03 O ATOM 516 CB CYS B 103 -4.167 3.409 -0.782 1.00 32.51 C ATOM 517 SG CYS B 103 -5.891 2.786 -1.131 1.00 62.21 S ATOM 0 H CYS B 103 -4.207 5.401 -2.628 1.00 21.35 H new ATOM 0 HA CYS B 103 -4.399 5.240 0.323 1.00 45.22 H new ATOM 0 HB2 CYS B 103 -3.516 3.065 -1.586 1.00 32.51 H new ATOM 0 HB3 CYS B 103 -3.818 2.935 0.135 1.00 32.51 H new ATOM 522 N TYR B 104 -1.739 4.973 0.297 1.00 52.30 N ATOM 523 CA TYR B 104 -0.320 5.230 0.272 1.00 41.32 C ATOM 524 C TYR B 104 0.397 4.407 1.304 1.00 1.21 C ATOM 525 O TYR B 104 -0.211 3.967 2.301 1.00 12.03 O ATOM 526 CB TYR B 104 0.028 6.733 0.360 1.00 52.35 C ATOM 527 CG TYR B 104 -0.567 7.476 1.524 1.00 61.01 C ATOM 528 CD1 TYR B 104 0.031 7.447 2.771 1.00 53.05 C ATOM 529 CD2 TYR B 104 -1.718 8.231 1.360 1.00 73.51 C ATOM 530 CE1 TYR B 104 -0.497 8.147 3.824 1.00 65.22 C ATOM 531 CE2 TYR B 104 -2.264 8.932 2.405 1.00 30.40 C ATOM 532 CZ TYR B 104 -1.654 8.893 3.639 1.00 64.23 C ATOM 533 OH TYR B 104 -2.192 9.615 4.688 1.00 71.45 O ATOM 0 H TYR B 104 -2.081 4.557 1.163 1.00 52.30 H new ATOM 0 HA TYR B 104 0.042 4.913 -0.706 1.00 41.32 H new ATOM 0 HB2 TYR B 104 1.112 6.833 0.405 1.00 52.35 H new ATOM 0 HB3 TYR B 104 -0.299 7.217 -0.561 1.00 52.35 H new ATOM 0 HD1 TYR B 104 0.928 6.864 2.917 1.00 53.05 H new ATOM 0 HD2 TYR B 104 -2.194 8.268 0.391 1.00 73.51 H new ATOM 0 HE1 TYR B 104 -0.017 8.119 4.791 1.00 65.22 H new ATOM 0 HE2 TYR B 104 -3.165 9.510 2.261 1.00 30.40 H new ATOM 0 HH TYR B 104 -3.000 10.080 4.385 1.00 71.45 H new ATOM 543 N CYS B 105 1.656 4.186 1.070 1.00 5.13 N ATOM 544 CA CYS B 105 2.452 3.340 1.902 1.00 14.32 C ATOM 545 C CYS B 105 3.095 4.168 3.007 1.00 10.21 C ATOM 546 O CYS B 105 3.885 5.080 2.744 1.00 33.12 O ATOM 547 CB CYS B 105 3.530 2.664 1.046 1.00 14.11 C ATOM 548 SG CYS B 105 2.882 1.904 -0.480 1.00 14.11 S ATOM 0 H CYS B 105 2.164 4.594 0.285 1.00 5.13 H new ATOM 0 HA CYS B 105 1.826 2.574 2.359 1.00 14.32 H new ATOM 0 HB2 CYS B 105 4.287 3.402 0.781 1.00 14.11 H new ATOM 0 HB3 CYS B 105 4.027 1.897 1.641 1.00 14.11 H new ATOM 553 N ARG B 106 2.732 3.883 4.223 1.00 21.04 N ATOM 554 CA ARG B 106 3.286 4.554 5.377 1.00 51.41 C ATOM 555 C ARG B 106 4.174 3.620 6.160 1.00 11.00 C ATOM 556 O ARG B 106 3.886 2.450 6.285 1.00 23.10 O ATOM 557 CB ARG B 106 2.199 5.155 6.279 1.00 44.34 C ATOM 558 CG ARG B 106 1.004 4.265 6.509 1.00 24.54 C ATOM 559 CD ARG B 106 0.239 4.673 7.737 1.00 11.52 C ATOM 560 NE ARG B 106 -1.020 3.931 7.895 1.00 5.04 N ATOM 561 CZ ARG B 106 -1.610 3.680 9.069 1.00 61.52 C ATOM 562 NH1 ARG B 106 -0.927 3.808 10.190 1.00 72.35 N ATOM 563 NH2 ARG B 106 -2.862 3.238 9.113 1.00 73.04 N ATOM 0 H ARG B 106 2.037 3.172 4.451 1.00 21.04 H new ATOM 0 HA ARG B 106 3.888 5.384 5.007 1.00 51.41 H new ATOM 0 HB2 ARG B 106 2.642 5.401 7.244 1.00 44.34 H new ATOM 0 HB3 ARG B 106 1.857 6.091 5.838 1.00 44.34 H new ATOM 0 HG2 ARG B 106 0.347 4.305 5.640 1.00 24.54 H new ATOM 0 HG3 ARG B 106 1.334 3.231 6.612 1.00 24.54 H new ATOM 0 HD2 ARG B 106 0.862 4.515 8.617 1.00 11.52 H new ATOM 0 HD3 ARG B 106 0.023 5.740 7.687 1.00 11.52 H new ATOM 0 HE ARG B 106 -1.475 3.583 7.051 1.00 5.04 H new ATOM 0 HH11 ARG B 106 0.050 4.098 10.161 1.00 72.35 H new ATOM 0 HH12 ARG B 106 -1.376 3.617 11.086 1.00 72.35 H new ATOM 0 HH21 ARG B 106 -3.380 3.088 8.248 1.00 73.04 H new ATOM 0 HH22 ARG B 106 -3.305 3.049 10.012 1.00 73.04 H new ATOM 577 N THR B 107 5.230 4.144 6.696 1.00 10.10 N ATOM 578 CA THR B 107 6.195 3.356 7.422 1.00 41.33 C ATOM 579 C THR B 107 5.806 3.221 8.900 1.00 4.20 C ATOM 580 O THR B 107 6.447 2.501 9.671 1.00 1.31 O ATOM 581 CB THR B 107 7.580 4.003 7.285 1.00 31.03 C ATOM 582 OG1 THR B 107 7.499 5.393 7.662 1.00 43.42 O ATOM 583 CG2 THR B 107 8.069 3.906 5.852 1.00 73.11 C ATOM 0 H THR B 107 5.456 5.138 6.646 1.00 10.10 H new ATOM 0 HA THR B 107 6.218 2.352 6.999 1.00 41.33 H new ATOM 0 HB THR B 107 8.278 3.478 7.937 1.00 31.03 H new ATOM 0 HG1 THR B 107 8.383 5.807 7.577 1.00 43.42 H new ATOM 0 HG21 THR B 107 9.052 4.369 5.771 1.00 73.11 H new ATOM 0 HG22 THR B 107 8.137 2.858 5.561 1.00 73.11 H new ATOM 0 HG23 THR B 107 7.370 4.421 5.193 1.00 73.11 H new ATOM 591 N GLY B 108 4.738 3.890 9.265 1.00 1.24 N ATOM 592 CA GLY B 108 4.264 3.911 10.602 1.00 43.04 C ATOM 593 C GLY B 108 2.886 4.480 10.613 1.00 1.11 C ATOM 594 O GLY B 108 1.938 3.816 10.198 1.00 62.03 O ATOM 0 H GLY B 108 4.173 4.441 8.618 1.00 1.24 H new ATOM 0 HA2 GLY B 108 4.260 2.903 11.017 1.00 43.04 H new ATOM 0 HA3 GLY B 108 4.925 4.511 11.228 1.00 43.04 H new ATOM 598 N ARG B 109 2.753 5.704 11.028 1.00 74.21 N ATOM 599 CA ARG B 109 1.455 6.334 11.036 1.00 24.21 C ATOM 600 C ARG B 109 1.339 7.360 9.915 1.00 32.31 C ATOM 601 O ARG B 109 2.339 7.721 9.298 1.00 31.43 O ATOM 602 CB ARG B 109 1.136 6.968 12.394 1.00 42.42 C ATOM 603 CG ARG B 109 2.112 8.031 12.837 1.00 14.44 C ATOM 604 CD ARG B 109 1.724 8.596 14.191 1.00 64.13 C ATOM 605 NE ARG B 109 2.665 9.612 14.657 1.00 14.43 N ATOM 606 CZ ARG B 109 2.557 10.282 15.810 1.00 33.11 C ATOM 607 NH1 ARG B 109 1.535 10.066 16.621 1.00 52.12 N ATOM 608 NH2 ARG B 109 3.476 11.158 16.149 1.00 61.31 N ATOM 0 H ARG B 109 3.518 6.288 11.365 1.00 74.21 H new ATOM 0 HA ARG B 109 0.716 5.552 10.862 1.00 24.21 H new ATOM 0 HB2 ARG B 109 0.138 7.405 12.351 1.00 42.42 H new ATOM 0 HB3 ARG B 109 1.107 6.182 13.149 1.00 42.42 H new ATOM 0 HG2 ARG B 109 3.116 7.609 12.889 1.00 14.44 H new ATOM 0 HG3 ARG B 109 2.141 8.833 12.099 1.00 14.44 H new ATOM 0 HD2 ARG B 109 0.726 9.029 14.129 1.00 64.13 H new ATOM 0 HD3 ARG B 109 1.676 7.787 14.920 1.00 64.13 H new ATOM 0 HE ARG B 109 3.463 9.826 14.059 1.00 14.43 H new ATOM 0 HH11 ARG B 109 0.820 9.383 16.370 1.00 52.12 H new ATOM 0 HH12 ARG B 109 1.462 10.582 17.498 1.00 52.12 H new ATOM 0 HH21 ARG B 109 4.271 11.327 15.533 1.00 61.31 H new ATOM 0 HH22 ARG B 109 3.394 11.669 17.028 1.00 61.31 H new ATOM 622 N CYS B 110 0.128 7.802 9.654 1.00 12.34 N ATOM 623 CA CYS B 110 -0.140 8.815 8.642 1.00 74.45 C ATOM 624 C CYS B 110 -1.179 9.759 9.204 1.00 73.23 C ATOM 625 O CYS B 110 -1.819 9.423 10.232 1.00 14.41 O ATOM 626 CB CYS B 110 -0.626 8.193 7.310 1.00 3.14 C ATOM 627 SG CYS B 110 -2.142 7.209 7.426 1.00 55.45 S ATOM 0 H CYS B 110 -0.707 7.470 10.138 1.00 12.34 H new ATOM 0 HA CYS B 110 0.782 9.348 8.410 1.00 74.45 H new ATOM 0 HB2 CYS B 110 -0.787 8.996 6.590 1.00 3.14 H new ATOM 0 HB3 CYS B 110 0.168 7.562 6.911 1.00 3.14 H new ATOM 632 N ALA B 111 -1.377 10.907 8.569 1.00 54.11 N ATOM 633 CA ALA B 111 -2.308 11.906 9.066 1.00 21.10 C ATOM 634 C ALA B 111 -3.755 11.479 8.865 1.00 22.20 C ATOM 635 O ALA B 111 -4.379 11.778 7.845 1.00 3.11 O ATOM 636 CB ALA B 111 -2.048 13.276 8.453 1.00 34.14 C ATOM 0 H ALA B 111 -0.902 11.168 7.705 1.00 54.11 H new ATOM 0 HA ALA B 111 -2.137 11.990 10.139 1.00 21.10 H new ATOM 0 HB1 ALA B 111 -2.765 13.994 8.850 1.00 34.14 H new ATOM 0 HB2 ALA B 111 -1.036 13.599 8.699 1.00 34.14 H new ATOM 0 HB3 ALA B 111 -2.156 13.217 7.370 1.00 34.14 H new ATOM 642 N THR B 112 -4.234 10.717 9.828 1.00 52.33 N ATOM 643 CA THR B 112 -5.587 10.203 9.895 1.00 25.41 C ATOM 644 C THR B 112 -5.611 9.115 10.966 1.00 61.44 C ATOM 645 O THR B 112 -6.631 8.900 11.624 1.00 53.25 O ATOM 646 CB THR B 112 -6.120 9.618 8.519 1.00 50.22 C ATOM 647 OG1 THR B 112 -7.512 9.280 8.624 1.00 72.53 O ATOM 648 CG2 THR B 112 -5.344 8.381 8.075 1.00 34.31 C ATOM 0 H THR B 112 -3.664 10.426 10.622 1.00 52.33 H new ATOM 0 HA THR B 112 -6.252 11.032 10.137 1.00 25.41 H new ATOM 0 HB THR B 112 -5.976 10.398 7.771 1.00 50.22 H new ATOM 0 HG1 THR B 112 -7.827 8.922 7.768 1.00 72.53 H new ATOM 0 HG21 THR B 112 -5.747 8.019 7.129 1.00 34.31 H new ATOM 0 HG22 THR B 112 -4.292 8.638 7.947 1.00 34.31 H new ATOM 0 HG23 THR B 112 -5.438 7.602 8.831 1.00 34.31 H new ATOM 656 N ARG B 113 -4.441 8.449 11.150 1.00 41.01 N ATOM 657 CA ARG B 113 -4.269 7.370 12.127 1.00 0.14 C ATOM 658 C ARG B 113 -5.148 6.158 11.887 1.00 43.31 C ATOM 659 O ARG B 113 -4.690 5.166 11.313 1.00 62.01 O ATOM 660 CB ARG B 113 -4.354 7.872 13.567 1.00 0.22 C ATOM 661 CG ARG B 113 -3.025 8.296 14.157 1.00 15.52 C ATOM 662 CD ARG B 113 -2.187 7.066 14.482 1.00 70.51 C ATOM 663 NE ARG B 113 -2.853 6.246 15.511 1.00 5.41 N ATOM 664 CZ ARG B 113 -2.613 4.952 15.791 1.00 40.33 C ATOM 665 NH1 ARG B 113 -1.721 4.258 15.098 1.00 32.41 N ATOM 666 NH2 ARG B 113 -3.280 4.361 16.770 1.00 74.41 N ATOM 0 H ARG B 113 -3.595 8.655 10.618 1.00 41.01 H new ATOM 0 HA ARG B 113 -3.252 7.011 11.968 1.00 0.14 H new ATOM 0 HB2 ARG B 113 -5.042 8.717 13.605 1.00 0.22 H new ATOM 0 HB3 ARG B 113 -4.781 7.085 14.189 1.00 0.22 H new ATOM 0 HG2 ARG B 113 -2.492 8.935 13.453 1.00 15.52 H new ATOM 0 HG3 ARG B 113 -3.189 8.884 15.060 1.00 15.52 H new ATOM 0 HD2 ARG B 113 -2.034 6.474 13.580 1.00 70.51 H new ATOM 0 HD3 ARG B 113 -1.202 7.372 14.834 1.00 70.51 H new ATOM 0 HE ARG B 113 -3.571 6.708 16.069 1.00 5.41 H new ATOM 0 HH11 ARG B 113 -1.205 4.704 14.340 1.00 32.41 H new ATOM 0 HH12 ARG B 113 -1.551 3.278 15.323 1.00 32.41 H new ATOM 0 HH21 ARG B 113 -3.971 4.886 17.306 1.00 74.41 H new ATOM 0 HH22 ARG B 113 -3.103 3.380 16.988 1.00 74.41 H new ATOM 680 N GLU B 114 -6.395 6.239 12.282 1.00 3.21 N ATOM 681 CA GLU B 114 -7.276 5.117 12.181 1.00 32.32 C ATOM 682 C GLU B 114 -7.792 4.907 10.775 1.00 35.21 C ATOM 683 O GLU B 114 -8.818 5.456 10.377 1.00 44.24 O ATOM 684 CB GLU B 114 -8.407 5.177 13.196 1.00 71.54 C ATOM 685 CG GLU B 114 -7.928 5.203 14.634 1.00 62.40 C ATOM 686 CD GLU B 114 -9.062 5.159 15.611 1.00 70.43 C ATOM 687 OE1 GLU B 114 -9.647 6.218 15.915 1.00 14.44 O ATOM 688 OE2 GLU B 114 -9.387 4.067 16.105 1.00 75.00 O ATOM 0 H GLU B 114 -6.818 7.078 12.678 1.00 3.21 H new ATOM 0 HA GLU B 114 -6.676 4.240 12.426 1.00 32.32 H new ATOM 0 HB2 GLU B 114 -9.009 6.066 13.006 1.00 71.54 H new ATOM 0 HB3 GLU B 114 -9.058 4.315 13.054 1.00 71.54 H new ATOM 0 HG2 GLU B 114 -7.267 4.355 14.810 1.00 62.40 H new ATOM 0 HG3 GLU B 114 -7.341 6.105 14.803 1.00 62.40 H new ATOM 695 N SER B 115 -7.011 4.181 10.029 1.00 10.23 N ATOM 696 CA SER B 115 -7.323 3.729 8.710 1.00 63.03 C ATOM 697 C SER B 115 -6.184 2.835 8.255 1.00 60.15 C ATOM 698 O SER B 115 -5.372 3.207 7.425 1.00 51.31 O ATOM 699 CB SER B 115 -7.564 4.895 7.700 1.00 60.33 C ATOM 700 OG SER B 115 -7.987 4.411 6.416 1.00 51.33 O ATOM 0 H SER B 115 -6.091 3.874 10.344 1.00 10.23 H new ATOM 0 HA SER B 115 -8.265 3.181 8.737 1.00 63.03 H new ATOM 0 HB2 SER B 115 -8.319 5.572 8.100 1.00 60.33 H new ATOM 0 HB3 SER B 115 -6.647 5.473 7.586 1.00 60.33 H new ATOM 0 HG SER B 115 -7.857 5.112 5.743 1.00 51.33 H new ATOM 706 N LEU B 116 -6.044 1.710 8.897 1.00 75.23 N ATOM 707 CA LEU B 116 -5.047 0.761 8.485 1.00 65.13 C ATOM 708 C LEU B 116 -5.753 -0.273 7.683 1.00 41.24 C ATOM 709 O LEU B 116 -6.555 -1.066 8.192 1.00 34.52 O ATOM 710 CB LEU B 116 -4.227 0.208 9.691 1.00 13.21 C ATOM 711 CG LEU B 116 -2.998 -0.717 9.428 1.00 71.22 C ATOM 712 CD1 LEU B 116 -2.285 -0.978 10.732 1.00 73.32 C ATOM 713 CD2 LEU B 116 -3.420 -2.046 8.829 1.00 60.20 C ATOM 0 H LEU B 116 -6.603 1.428 9.702 1.00 75.23 H new ATOM 0 HA LEU B 116 -4.281 1.225 7.864 1.00 65.13 H new ATOM 0 HB2 LEU B 116 -3.874 1.064 10.265 1.00 13.21 H new ATOM 0 HB3 LEU B 116 -4.918 -0.341 10.331 1.00 13.21 H new ATOM 0 HG LEU B 116 -2.340 -0.212 8.721 1.00 71.22 H new ATOM 0 HD11 LEU B 116 -1.425 -1.624 10.554 1.00 73.32 H new ATOM 0 HD12 LEU B 116 -1.947 -0.033 11.157 1.00 73.32 H new ATOM 0 HD13 LEU B 116 -2.967 -1.466 11.428 1.00 73.32 H new ATOM 0 HD21 LEU B 116 -2.539 -2.665 8.659 1.00 60.20 H new ATOM 0 HD22 LEU B 116 -4.095 -2.557 9.516 1.00 60.20 H new ATOM 0 HD23 LEU B 116 -3.930 -1.872 7.881 1.00 60.20 H new ATOM 725 N SER B 117 -5.490 -0.237 6.442 1.00 64.55 N ATOM 726 CA SER B 117 -6.183 -1.029 5.505 1.00 1.44 C ATOM 727 C SER B 117 -5.339 -2.170 4.978 1.00 62.12 C ATOM 728 O SER B 117 -5.839 -3.060 4.295 1.00 33.42 O ATOM 729 CB SER B 117 -6.668 -0.121 4.398 1.00 64.32 C ATOM 730 OG SER B 117 -5.601 0.655 3.870 1.00 33.25 O ATOM 0 H SER B 117 -4.769 0.358 6.034 1.00 64.55 H new ATOM 0 HA SER B 117 -7.034 -1.507 5.990 1.00 1.44 H new ATOM 0 HB2 SER B 117 -7.116 -0.718 3.603 1.00 64.32 H new ATOM 0 HB3 SER B 117 -7.448 0.538 4.779 1.00 64.32 H new ATOM 0 HG SER B 117 -5.379 0.336 2.970 1.00 33.25 H new ATOM 736 N GLY B 118 -4.077 -2.149 5.297 1.00 31.31 N ATOM 737 CA GLY B 118 -3.205 -3.176 4.848 1.00 1.51 C ATOM 738 C GLY B 118 -1.840 -3.009 5.423 1.00 11.54 C ATOM 739 O GLY B 118 -1.526 -1.935 5.958 1.00 1.23 O ATOM 0 H GLY B 118 -3.636 -1.428 5.867 1.00 31.31 H new ATOM 0 HA2 GLY B 118 -3.606 -4.149 5.132 1.00 1.51 H new ATOM 0 HA3 GLY B 118 -3.149 -3.160 3.760 1.00 1.51 H new ATOM 743 N VAL B 119 -1.050 -4.048 5.352 1.00 14.45 N ATOM 744 CA VAL B 119 0.322 -4.039 5.817 1.00 10.15 C ATOM 745 C VAL B 119 1.210 -4.862 4.917 1.00 75.03 C ATOM 746 O VAL B 119 0.797 -5.897 4.379 1.00 5.44 O ATOM 747 CB VAL B 119 0.493 -4.538 7.287 1.00 12.22 C ATOM 748 CG1 VAL B 119 0.045 -3.492 8.272 1.00 71.24 C ATOM 749 CG2 VAL B 119 -0.289 -5.821 7.510 1.00 3.11 C ATOM 0 H VAL B 119 -1.343 -4.944 4.963 1.00 14.45 H new ATOM 0 HA VAL B 119 0.621 -2.991 5.789 1.00 10.15 H new ATOM 0 HB VAL B 119 1.553 -4.733 7.448 1.00 12.22 H new ATOM 0 HG11 VAL B 119 0.176 -3.868 9.287 1.00 71.24 H new ATOM 0 HG12 VAL B 119 0.641 -2.589 8.140 1.00 71.24 H new ATOM 0 HG13 VAL B 119 -1.007 -3.260 8.104 1.00 71.24 H new ATOM 0 HG21 VAL B 119 -0.157 -6.153 8.540 1.00 3.11 H new ATOM 0 HG22 VAL B 119 -1.347 -5.640 7.319 1.00 3.11 H new ATOM 0 HG23 VAL B 119 0.075 -6.592 6.831 1.00 3.11 H new ATOM 759 N CYS B 120 2.392 -4.389 4.739 1.00 21.01 N ATOM 760 CA CYS B 120 3.407 -5.064 3.999 1.00 62.54 C ATOM 761 C CYS B 120 4.753 -4.814 4.625 1.00 44.14 C ATOM 762 O CYS B 120 5.167 -3.692 4.791 1.00 41.01 O ATOM 763 CB CYS B 120 3.380 -4.689 2.491 1.00 65.11 C ATOM 764 SG CYS B 120 3.254 -2.918 2.094 1.00 74.23 S ATOM 0 H CYS B 120 2.693 -3.490 5.116 1.00 21.01 H new ATOM 0 HA CYS B 120 3.206 -6.135 4.042 1.00 62.54 H new ATOM 0 HB2 CYS B 120 4.286 -5.079 2.027 1.00 65.11 H new ATOM 0 HB3 CYS B 120 2.538 -5.203 2.027 1.00 65.11 H new ATOM 769 N GLU B 121 5.424 -5.854 5.001 1.00 2.03 N ATOM 770 CA GLU B 121 6.715 -5.704 5.601 1.00 43.13 C ATOM 771 C GLU B 121 7.737 -5.909 4.518 1.00 34.41 C ATOM 772 O GLU B 121 7.824 -6.993 3.924 1.00 4.23 O ATOM 773 CB GLU B 121 6.914 -6.707 6.732 1.00 55.02 C ATOM 774 CG GLU B 121 8.249 -6.569 7.437 1.00 22.51 C ATOM 775 CD GLU B 121 8.497 -7.651 8.457 1.00 5.20 C ATOM 776 OE1 GLU B 121 9.003 -8.725 8.088 1.00 10.55 O ATOM 777 OE2 GLU B 121 8.213 -7.443 9.651 1.00 15.52 O ATOM 0 H GLU B 121 5.102 -6.817 4.905 1.00 2.03 H new ATOM 0 HA GLU B 121 6.816 -4.712 6.040 1.00 43.13 H new ATOM 0 HB2 GLU B 121 6.113 -6.584 7.461 1.00 55.02 H new ATOM 0 HB3 GLU B 121 6.827 -7.717 6.331 1.00 55.02 H new ATOM 0 HG2 GLU B 121 9.048 -6.588 6.696 1.00 22.51 H new ATOM 0 HG3 GLU B 121 8.294 -5.598 7.929 1.00 22.51 H new ATOM 784 N ILE B 122 8.464 -4.865 4.225 1.00 63.21 N ATOM 785 CA ILE B 122 9.404 -4.863 3.136 1.00 43.44 C ATOM 786 C ILE B 122 10.684 -4.211 3.641 1.00 43.55 C ATOM 787 O ILE B 122 10.619 -3.246 4.401 1.00 74.15 O ATOM 788 CB ILE B 122 8.849 -4.016 1.949 1.00 0.40 C ATOM 789 CG1 ILE B 122 7.378 -4.381 1.664 1.00 3.41 C ATOM 790 CG2 ILE B 122 9.693 -4.255 0.704 1.00 25.32 C ATOM 791 CD1 ILE B 122 6.709 -3.475 0.675 1.00 31.13 C ATOM 0 H ILE B 122 8.421 -3.985 4.739 1.00 63.21 H new ATOM 0 HA ILE B 122 9.581 -5.882 2.791 1.00 43.44 H new ATOM 0 HB ILE B 122 8.899 -2.962 2.221 1.00 0.40 H new ATOM 0 HG12 ILE B 122 7.333 -5.405 1.293 1.00 3.41 H new ATOM 0 HG13 ILE B 122 6.820 -4.357 2.600 1.00 3.41 H new ATOM 0 HG21 ILE B 122 9.300 -3.661 -0.121 1.00 25.32 H new ATOM 0 HG22 ILE B 122 10.724 -3.964 0.902 1.00 25.32 H new ATOM 0 HG23 ILE B 122 9.659 -5.312 0.439 1.00 25.32 H new ATOM 0 HD11 ILE B 122 5.678 -3.796 0.527 1.00 31.13 H new ATOM 0 HD12 ILE B 122 6.720 -2.453 1.053 1.00 31.13 H new ATOM 0 HD13 ILE B 122 7.242 -3.517 -0.275 1.00 31.13 H new ATOM 803 N SER B 123 11.824 -4.742 3.246 1.00 13.00 N ATOM 804 CA SER B 123 13.165 -4.260 3.652 1.00 63.35 C ATOM 805 C SER B 123 13.305 -4.182 5.197 1.00 70.11 C ATOM 806 O SER B 123 14.080 -3.368 5.744 1.00 54.03 O ATOM 807 CB SER B 123 13.502 -2.897 2.955 1.00 3.25 C ATOM 808 OG SER B 123 12.550 -1.868 3.250 1.00 15.41 O ATOM 0 H SER B 123 11.864 -5.543 2.616 1.00 13.00 H new ATOM 0 HA SER B 123 13.901 -4.989 3.313 1.00 63.35 H new ATOM 0 HB2 SER B 123 14.493 -2.569 3.270 1.00 3.25 H new ATOM 0 HB3 SER B 123 13.544 -3.047 1.876 1.00 3.25 H new ATOM 0 HG SER B 123 11.978 -2.155 3.992 1.00 15.41 H new ATOM 814 N GLY B 124 12.607 -5.091 5.884 1.00 20.12 N ATOM 815 CA GLY B 124 12.647 -5.161 7.339 1.00 32.32 C ATOM 816 C GLY B 124 11.868 -4.043 8.022 1.00 43.44 C ATOM 817 O GLY B 124 11.938 -3.884 9.249 1.00 42.11 O ATOM 0 H GLY B 124 12.006 -5.790 5.448 1.00 20.12 H new ATOM 0 HA2 GLY B 124 12.245 -6.122 7.660 1.00 32.32 H new ATOM 0 HA3 GLY B 124 13.685 -5.124 7.668 1.00 32.32 H new ATOM 821 N ARG B 125 11.137 -3.279 7.246 1.00 74.50 N ATOM 822 CA ARG B 125 10.375 -2.166 7.742 1.00 52.11 C ATOM 823 C ARG B 125 8.906 -2.466 7.499 1.00 71.42 C ATOM 824 O ARG B 125 8.574 -3.113 6.501 1.00 45.34 O ATOM 825 CB ARG B 125 10.785 -0.931 6.954 1.00 53.11 C ATOM 826 CG ARG B 125 10.256 0.364 7.499 1.00 73.15 C ATOM 827 CD ARG B 125 10.672 1.537 6.627 1.00 61.12 C ATOM 828 NE ARG B 125 12.127 1.597 6.401 1.00 50.01 N ATOM 829 CZ ARG B 125 12.818 2.704 6.090 1.00 21.30 C ATOM 830 NH1 ARG B 125 12.239 3.898 6.128 1.00 32.52 N ATOM 831 NH2 ARG B 125 14.098 2.609 5.775 1.00 3.34 N ATOM 0 H ARG B 125 11.056 -3.418 6.239 1.00 74.50 H new ATOM 0 HA ARG B 125 10.549 -2.000 8.805 1.00 52.11 H new ATOM 0 HB2 ARG B 125 11.873 -0.880 6.925 1.00 53.11 H new ATOM 0 HB3 ARG B 125 10.444 -1.043 5.925 1.00 53.11 H new ATOM 0 HG2 ARG B 125 9.169 0.319 7.559 1.00 73.15 H new ATOM 0 HG3 ARG B 125 10.625 0.513 8.514 1.00 73.15 H new ATOM 0 HD2 ARG B 125 10.163 1.467 5.666 1.00 61.12 H new ATOM 0 HD3 ARG B 125 10.344 2.465 7.095 1.00 61.12 H new ATOM 0 HE ARG B 125 12.651 0.726 6.488 1.00 50.01 H new ATOM 0 HH11 ARG B 125 11.258 3.981 6.396 1.00 32.52 H new ATOM 0 HH12 ARG B 125 12.775 4.732 5.889 1.00 32.52 H new ATOM 0 HH21 ARG B 125 14.555 1.697 5.769 1.00 3.34 H new ATOM 0 HH22 ARG B 125 14.628 3.447 5.538 1.00 3.34 H new ATOM 845 N LEU B 126 8.028 -2.030 8.372 1.00 61.22 N ATOM 846 CA LEU B 126 6.643 -2.335 8.172 1.00 14.31 C ATOM 847 C LEU B 126 5.972 -1.186 7.441 1.00 52.10 C ATOM 848 O LEU B 126 6.008 -0.040 7.889 1.00 64.33 O ATOM 849 CB LEU B 126 5.913 -2.557 9.494 1.00 32.15 C ATOM 850 CG LEU B 126 4.896 -3.710 9.532 1.00 14.14 C ATOM 851 CD1 LEU B 126 4.032 -3.768 8.293 1.00 12.42 C ATOM 852 CD2 LEU B 126 5.572 -5.032 9.809 1.00 2.20 C ATOM 0 H LEU B 126 8.245 -1.479 9.203 1.00 61.22 H new ATOM 0 HA LEU B 126 6.591 -3.254 7.588 1.00 14.31 H new ATOM 0 HB2 LEU B 126 6.658 -2.734 10.270 1.00 32.15 H new ATOM 0 HB3 LEU B 126 5.393 -1.635 9.756 1.00 32.15 H new ATOM 0 HG LEU B 126 4.221 -3.504 10.363 1.00 14.14 H new ATOM 0 HD11 LEU B 126 3.333 -4.601 8.375 1.00 12.42 H new ATOM 0 HD12 LEU B 126 3.476 -2.836 8.193 1.00 12.42 H new ATOM 0 HD13 LEU B 126 4.663 -3.909 7.416 1.00 12.42 H new ATOM 0 HD21 LEU B 126 4.825 -5.825 9.829 1.00 2.20 H new ATOM 0 HD22 LEU B 126 6.301 -5.239 9.025 1.00 2.20 H new ATOM 0 HD23 LEU B 126 6.079 -4.986 10.773 1.00 2.20 H new ATOM 864 N TYR B 127 5.389 -1.497 6.338 1.00 24.10 N ATOM 865 CA TYR B 127 4.666 -0.564 5.553 1.00 60.23 C ATOM 866 C TYR B 127 3.177 -0.787 5.742 1.00 55.13 C ATOM 867 O TYR B 127 2.647 -1.824 5.401 1.00 14.50 O ATOM 868 CB TYR B 127 5.081 -0.700 4.078 1.00 23.44 C ATOM 869 CG TYR B 127 6.517 -0.306 3.836 1.00 43.31 C ATOM 870 CD1 TYR B 127 6.878 1.023 3.667 1.00 51.41 C ATOM 871 CD2 TYR B 127 7.516 -1.261 3.790 1.00 3.00 C ATOM 872 CE1 TYR B 127 8.197 1.382 3.463 1.00 31.20 C ATOM 873 CE2 TYR B 127 8.832 -0.906 3.583 1.00 51.43 C ATOM 874 CZ TYR B 127 9.167 0.408 3.421 1.00 75.35 C ATOM 875 OH TYR B 127 10.481 0.753 3.230 1.00 70.23 O ATOM 0 H TYR B 127 5.403 -2.438 5.946 1.00 24.10 H new ATOM 0 HA TYR B 127 4.895 0.453 5.872 1.00 60.23 H new ATOM 0 HB2 TYR B 127 4.933 -1.731 3.757 1.00 23.44 H new ATOM 0 HB3 TYR B 127 4.430 -0.078 3.463 1.00 23.44 H new ATOM 0 HD1 TYR B 127 6.117 1.789 3.695 1.00 51.41 H new ATOM 0 HD2 TYR B 127 7.261 -2.303 3.918 1.00 3.00 H new ATOM 0 HE1 TYR B 127 8.464 2.421 3.337 1.00 31.20 H new ATOM 0 HE2 TYR B 127 9.598 -1.667 3.549 1.00 51.43 H new ATOM 0 HH TYR B 127 11.040 -0.051 3.275 1.00 70.23 H new ATOM 885 N ARG B 128 2.539 0.157 6.343 1.00 50.32 N ATOM 886 CA ARG B 128 1.115 0.127 6.527 1.00 12.12 C ATOM 887 C ARG B 128 0.471 0.847 5.408 1.00 14.31 C ATOM 888 O ARG B 128 1.064 1.741 4.806 1.00 20.02 O ATOM 889 CB ARG B 128 0.707 0.801 7.824 1.00 24.24 C ATOM 890 CG ARG B 128 0.991 0.026 9.070 1.00 33.03 C ATOM 891 CD ARG B 128 0.842 0.917 10.270 1.00 43.03 C ATOM 892 NE ARG B 128 1.131 0.232 11.523 1.00 5.52 N ATOM 893 CZ ARG B 128 2.290 0.321 12.183 1.00 5.24 C ATOM 894 NH1 ARG B 128 3.353 0.862 11.593 1.00 43.43 N ATOM 895 NH2 ARG B 128 2.398 -0.178 13.404 1.00 54.22 N ATOM 0 H ARG B 128 2.991 0.986 6.729 1.00 50.32 H new ATOM 0 HA ARG B 128 0.801 -0.916 6.560 1.00 12.12 H new ATOM 0 HB2 ARG B 128 1.218 1.761 7.890 1.00 24.24 H new ATOM 0 HB3 ARG B 128 -0.362 1.011 7.783 1.00 24.24 H new ATOM 0 HG2 ARG B 128 0.307 -0.820 9.147 1.00 33.03 H new ATOM 0 HG3 ARG B 128 2.001 -0.383 9.033 1.00 33.03 H new ATOM 0 HD2 ARG B 128 1.510 1.772 10.167 1.00 43.03 H new ATOM 0 HD3 ARG B 128 -0.175 1.309 10.302 1.00 43.03 H new ATOM 0 HE ARG B 128 0.399 -0.355 11.924 1.00 5.52 H new ATOM 0 HH11 ARG B 128 3.284 1.209 10.636 1.00 43.43 H new ATOM 0 HH12 ARG B 128 4.237 0.930 12.097 1.00 43.43 H new ATOM 0 HH21 ARG B 128 1.596 -0.631 13.842 1.00 54.22 H new ATOM 0 HH22 ARG B 128 3.283 -0.109 13.907 1.00 54.22 H new ATOM 909 N LEU B 129 -0.704 0.487 5.128 1.00 2.44 N ATOM 910 CA LEU B 129 -1.432 1.124 4.119 1.00 74.23 C ATOM 911 C LEU B 129 -2.567 1.868 4.754 1.00 30.33 C ATOM 912 O LEU B 129 -3.312 1.306 5.566 1.00 20.13 O ATOM 913 CB LEU B 129 -1.954 0.090 3.109 1.00 65.02 C ATOM 914 CG LEU B 129 -0.885 -0.820 2.481 1.00 45.15 C ATOM 915 CD1 LEU B 129 -1.483 -1.761 1.463 1.00 1.21 C ATOM 916 CD2 LEU B 129 0.217 -0.013 1.856 1.00 11.43 C ATOM 0 H LEU B 129 -1.200 -0.270 5.598 1.00 2.44 H new ATOM 0 HA LEU B 129 -0.794 1.823 3.578 1.00 74.23 H new ATOM 0 HB2 LEU B 129 -2.693 -0.537 3.607 1.00 65.02 H new ATOM 0 HB3 LEU B 129 -2.472 0.619 2.309 1.00 65.02 H new ATOM 0 HG LEU B 129 -0.462 -1.418 3.288 1.00 45.15 H new ATOM 0 HD11 LEU B 129 -0.697 -2.388 1.041 1.00 1.21 H new ATOM 0 HD12 LEU B 129 -2.230 -2.391 1.945 1.00 1.21 H new ATOM 0 HD13 LEU B 129 -1.954 -1.184 0.667 1.00 1.21 H new ATOM 0 HD21 LEU B 129 0.957 -0.684 1.421 1.00 11.43 H new ATOM 0 HD22 LEU B 129 -0.197 0.626 1.076 1.00 11.43 H new ATOM 0 HD23 LEU B 129 0.692 0.606 2.617 1.00 11.43 H new ATOM 928 N CYS B 130 -2.647 3.128 4.476 1.00 52.45 N ATOM 929 CA CYS B 130 -3.772 3.910 4.884 1.00 54.55 C ATOM 930 C CYS B 130 -4.378 4.505 3.674 1.00 22.40 C ATOM 931 O CYS B 130 -3.660 4.981 2.778 1.00 30.22 O ATOM 932 CB CYS B 130 -3.451 4.944 5.995 1.00 22.20 C ATOM 933 SG CYS B 130 -2.106 6.083 5.715 1.00 71.44 S ATOM 0 H CYS B 130 -1.936 3.646 3.960 1.00 52.45 H new ATOM 0 HA CYS B 130 -4.500 3.259 5.368 1.00 54.55 H new ATOM 0 HB2 CYS B 130 -4.352 5.530 6.177 1.00 22.20 H new ATOM 0 HB3 CYS B 130 -3.238 4.394 6.912 1.00 22.20 H new ATOM 938 N CYS B 131 -5.659 4.436 3.586 1.00 44.45 N ATOM 939 CA CYS B 131 -6.306 4.853 2.409 1.00 64.23 C ATOM 940 C CYS B 131 -7.471 5.722 2.767 1.00 61.22 C ATOM 941 O CYS B 131 -7.947 5.691 3.917 1.00 24.33 O ATOM 942 CB CYS B 131 -6.749 3.619 1.629 1.00 15.53 C ATOM 943 SG CYS B 131 -7.203 3.934 -0.088 1.00 14.32 S ATOM 0 H CYS B 131 -6.276 4.092 4.322 1.00 44.45 H new ATOM 0 HA CYS B 131 -5.631 5.435 1.782 1.00 64.23 H new ATOM 0 HB2 CYS B 131 -5.943 2.885 1.649 1.00 15.53 H new ATOM 0 HB3 CYS B 131 -7.601 3.170 2.139 1.00 15.53 H new ATOM 948 N ARG B 132 -7.913 6.506 1.827 1.00 54.51 N ATOM 949 CA ARG B 132 -9.001 7.395 2.057 1.00 65.10 C ATOM 950 C ARG B 132 -10.247 6.920 1.328 1.00 71.11 C ATOM 951 O ARG B 132 -10.414 7.209 0.123 1.00 36.71 O ATOM 952 CB ARG B 132 -8.604 8.851 1.739 1.00 25.51 C ATOM 953 CG ARG B 132 -8.159 9.153 0.306 1.00 23.40 C ATOM 954 CD ARG B 132 -7.576 10.544 0.247 1.00 55.22 C ATOM 955 NE ARG B 132 -7.198 11.000 -1.092 1.00 0.34 N ATOM 956 CZ ARG B 132 -6.234 11.916 -1.319 1.00 12.12 C ATOM 957 NH1 ARG B 132 -5.586 12.478 -0.293 1.00 4.11 N ATOM 958 NH2 ARG B 132 -5.939 12.275 -2.559 1.00 13.31 N ATOM 959 OXT ARG B 132 -11.062 6.219 1.954 1.00 36.71 O ATOM 0 H ARG B 132 -7.527 6.543 0.884 1.00 54.51 H new ATOM 0 HA ARG B 132 -9.253 7.386 3.117 1.00 65.10 H new ATOM 0 HB2 ARG B 132 -9.454 9.492 1.972 1.00 25.51 H new ATOM 0 HB3 ARG B 132 -7.795 9.136 2.412 1.00 25.51 H new ATOM 0 HG2 ARG B 132 -7.419 8.422 -0.019 1.00 23.40 H new ATOM 0 HG3 ARG B 132 -9.006 9.072 -0.375 1.00 23.40 H new ATOM 0 HD2 ARG B 132 -8.302 11.244 0.661 1.00 55.22 H new ATOM 0 HD3 ARG B 132 -6.696 10.580 0.889 1.00 55.22 H new ATOM 0 HE ARG B 132 -7.689 10.605 -1.894 1.00 0.34 H new ATOM 0 HH11 ARG B 132 -5.820 12.214 0.664 1.00 4.11 H new ATOM 0 HH12 ARG B 132 -4.858 13.170 -0.468 1.00 4.11 H new ATOM 0 HH21 ARG B 132 -6.441 11.859 -3.343 1.00 13.31 H new ATOM 0 HH22 ARG B 132 -5.210 12.968 -2.730 1.00 13.31 H new TER 973 ARG B 132