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 Single : A 1 ALA N :NH3+ 134:sc= 0.0571 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 4 TYR OH : rot 113:sc= 0.0504 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0.00154 USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= -0.0599 USER MOD Single : A 17 SER OG : rot 162:sc= 1.24 USER MOD Single : A 23 SER OG : rot 18:sc= 0.745 USER MOD Single : A 27 TYR OH : rot 30:sc= -0.112 USER MOD Single : B 102 THR OG1 : rot 180:sc= 0 USER MOD Single : B 104 TYR OH : rot 180:sc= -0.299 USER MOD Single : B 107 THR OG1 : rot 180:sc= 0.0318 USER MOD Single : B 115 SER OG : rot -41:sc= 0.292 USER MOD Single : B 117 SER OG : rot 150:sc= 1.22 USER MOD Single : B 123 SER OG : rot 11:sc= 0.944 USER MOD Single : B 127 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -11.470 -0.687 5.170 1.00 1.34 N ATOM 2 CA ALA A 1 -10.833 -0.807 3.858 1.00 74.23 C ATOM 3 C ALA A 1 -9.864 -1.975 3.876 1.00 44.30 C ATOM 4 O ALA A 1 -9.229 -2.237 4.895 1.00 52.11 O ATOM 5 CB ALA A 1 -10.100 0.487 3.512 1.00 13.44 C ATOM 0 H1 ALA A 1 -11.462 0.309 5.470 1.00 1.34 H new ATOM 0 H2 ALA A 1 -12.453 -1.023 5.111 1.00 1.34 H new ATOM 0 H3 ALA A 1 -10.949 -1.262 5.863 1.00 1.34 H new ATOM 0 HA ALA A 1 -11.594 -0.985 3.098 1.00 74.23 H new ATOM 0 HB1 ALA A 1 -9.629 0.388 2.534 1.00 13.44 H new ATOM 0 HB2 ALA A 1 -10.811 1.313 3.491 1.00 13.44 H new ATOM 0 HB3 ALA A 1 -9.336 0.685 4.264 1.00 13.44 H new ATOM 13 N THR A 2 -9.765 -2.690 2.782 1.00 54.35 N ATOM 14 CA THR A 2 -8.831 -3.782 2.686 1.00 62.43 C ATOM 15 C THR A 2 -7.883 -3.502 1.535 1.00 10.35 C ATOM 16 O THR A 2 -8.292 -3.539 0.365 1.00 20.12 O ATOM 17 CB THR A 2 -9.576 -5.099 2.396 1.00 70.21 C ATOM 18 OG1 THR A 2 -10.601 -5.308 3.377 1.00 64.22 O ATOM 19 CG2 THR A 2 -8.613 -6.286 2.396 1.00 52.23 C ATOM 0 H THR A 2 -10.323 -2.533 1.943 1.00 54.35 H new ATOM 0 HA THR A 2 -8.289 -3.876 3.627 1.00 62.43 H new ATOM 0 HB THR A 2 -10.028 -5.023 1.407 1.00 70.21 H new ATOM 0 HG1 THR A 2 -11.071 -6.146 3.185 1.00 64.22 H new ATOM 0 HG21 THR A 2 -9.165 -7.203 2.189 1.00 52.23 H new ATOM 0 HG22 THR A 2 -7.854 -6.138 1.628 1.00 52.23 H new ATOM 0 HG23 THR A 2 -8.132 -6.365 3.371 1.00 52.23 H new ATOM 27 N CYS A 3 -6.643 -3.246 1.846 1.00 41.13 N ATOM 28 CA CYS A 3 -5.666 -2.919 0.839 1.00 33.30 C ATOM 29 C CYS A 3 -4.511 -3.907 0.948 1.00 44.12 C ATOM 30 O CYS A 3 -4.365 -4.591 1.974 1.00 22.01 O ATOM 31 CB CYS A 3 -5.117 -1.494 1.044 1.00 33.24 C ATOM 32 SG CYS A 3 -6.330 -0.098 1.181 1.00 53.53 S ATOM 0 H CYS A 3 -6.280 -3.257 2.799 1.00 41.13 H new ATOM 0 HA CYS A 3 -6.139 -2.973 -0.141 1.00 33.30 H new ATOM 0 HB2 CYS A 3 -4.511 -1.498 1.950 1.00 33.24 H new ATOM 0 HB3 CYS A 3 -4.447 -1.273 0.213 1.00 33.24 H new ATOM 37 N TYR A 4 -3.689 -3.974 -0.078 1.00 23.42 N ATOM 38 CA TYR A 4 -2.561 -4.880 -0.113 1.00 74.22 C ATOM 39 C TYR A 4 -1.523 -4.385 -1.097 1.00 64.42 C ATOM 40 O TYR A 4 -1.866 -3.796 -2.132 1.00 30.13 O ATOM 41 CB TYR A 4 -2.999 -6.346 -0.389 1.00 74.54 C ATOM 42 CG TYR A 4 -3.888 -6.538 -1.606 1.00 24.33 C ATOM 43 CD1 TYR A 4 -5.261 -6.319 -1.522 1.00 52.33 C ATOM 44 CD2 TYR A 4 -3.364 -6.940 -2.823 1.00 23.20 C ATOM 45 CE1 TYR A 4 -6.082 -6.488 -2.609 1.00 41.52 C ATOM 46 CE2 TYR A 4 -4.181 -7.113 -3.921 1.00 51.55 C ATOM 47 CZ TYR A 4 -5.541 -6.887 -3.810 1.00 63.35 C ATOM 48 OH TYR A 4 -6.357 -7.051 -4.912 1.00 74.23 O ATOM 0 H TYR A 4 -3.785 -3.399 -0.915 1.00 23.42 H new ATOM 0 HA TYR A 4 -2.100 -4.892 0.875 1.00 74.22 H new ATOM 0 HB2 TYR A 4 -2.105 -6.958 -0.512 1.00 74.54 H new ATOM 0 HB3 TYR A 4 -3.525 -6.722 0.488 1.00 74.54 H new ATOM 0 HD1 TYR A 4 -5.689 -6.009 -0.580 1.00 52.33 H new ATOM 0 HD2 TYR A 4 -2.303 -7.120 -2.914 1.00 23.20 H new ATOM 0 HE1 TYR A 4 -7.144 -6.309 -2.523 1.00 41.52 H new ATOM 0 HE2 TYR A 4 -3.760 -7.424 -4.865 1.00 51.55 H new ATOM 0 HH TYR A 4 -6.140 -6.371 -5.584 1.00 74.23 H new ATOM 58 N CYS A 5 -0.279 -4.594 -0.764 1.00 51.21 N ATOM 59 CA CYS A 5 0.827 -4.106 -1.548 1.00 35.44 C ATOM 60 C CYS A 5 1.196 -5.148 -2.615 1.00 33.04 C ATOM 61 O CYS A 5 1.524 -6.298 -2.282 1.00 12.20 O ATOM 62 CB CYS A 5 2.024 -3.862 -0.607 1.00 71.41 C ATOM 63 SG CYS A 5 1.591 -2.917 0.894 1.00 23.21 S ATOM 0 H CYS A 5 0.001 -5.113 0.068 1.00 51.21 H new ATOM 0 HA CYS A 5 0.557 -3.175 -2.047 1.00 35.44 H new ATOM 0 HB2 CYS A 5 2.446 -4.823 -0.312 1.00 71.41 H new ATOM 0 HB3 CYS A 5 2.801 -3.326 -1.152 1.00 71.41 H new ATOM 68 N ARG A 6 1.117 -4.772 -3.879 1.00 64.24 N ATOM 69 CA ARG A 6 1.456 -5.679 -4.967 1.00 60.45 C ATOM 70 C ARG A 6 2.427 -5.090 -5.956 1.00 43.13 C ATOM 71 O ARG A 6 2.291 -3.966 -6.385 1.00 45.22 O ATOM 72 CB ARG A 6 0.214 -6.340 -5.619 1.00 73.11 C ATOM 73 CG ARG A 6 -0.937 -5.424 -6.033 1.00 44.53 C ATOM 74 CD ARG A 6 -0.699 -4.626 -7.319 1.00 11.35 C ATOM 75 NE ARG A 6 -1.909 -3.824 -7.693 1.00 20.20 N ATOM 76 CZ ARG A 6 -2.190 -3.288 -8.921 1.00 44.55 C ATOM 77 NH1 ARG A 6 -1.357 -3.418 -9.914 1.00 73.43 N ATOM 78 NH2 ARG A 6 -3.334 -2.640 -9.135 1.00 5.51 N ATOM 0 H ARG A 6 0.821 -3.844 -4.180 1.00 64.24 H new ATOM 0 HA ARG A 6 2.001 -6.502 -4.505 1.00 60.45 H new ATOM 0 HB2 ARG A 6 0.547 -6.882 -6.504 1.00 73.11 H new ATOM 0 HB3 ARG A 6 -0.179 -7.079 -4.921 1.00 73.11 H new ATOM 0 HG2 ARG A 6 -1.835 -6.029 -6.159 1.00 44.53 H new ATOM 0 HG3 ARG A 6 -1.135 -4.725 -5.221 1.00 44.53 H new ATOM 0 HD2 ARG A 6 0.154 -3.961 -7.184 1.00 11.35 H new ATOM 0 HD3 ARG A 6 -0.446 -5.308 -8.131 1.00 11.35 H new ATOM 0 HE ARG A 6 -2.595 -3.661 -6.956 1.00 20.20 H new ATOM 0 HH11 ARG A 6 -0.482 -3.925 -9.782 1.00 73.43 H new ATOM 0 HH12 ARG A 6 -1.580 -3.013 -10.823 1.00 73.43 H new ATOM 0 HH21 ARG A 6 -4.012 -2.539 -8.380 1.00 5.51 H new ATOM 0 HH22 ARG A 6 -3.532 -2.245 -10.054 1.00 5.51 H new ATOM 92 N THR A 7 3.386 -5.875 -6.314 1.00 75.21 N ATOM 93 CA THR A 7 4.490 -5.443 -7.159 1.00 3.31 C ATOM 94 C THR A 7 4.131 -5.464 -8.627 1.00 61.14 C ATOM 95 O THR A 7 4.848 -4.927 -9.467 1.00 52.24 O ATOM 96 CB THR A 7 5.717 -6.332 -6.922 1.00 43.01 C ATOM 97 OG1 THR A 7 5.355 -7.712 -7.115 1.00 75.00 O ATOM 98 CG2 THR A 7 6.231 -6.146 -5.516 1.00 40.51 C ATOM 0 H THR A 7 3.442 -6.854 -6.033 1.00 75.21 H new ATOM 0 HA THR A 7 4.717 -4.413 -6.885 1.00 3.31 H new ATOM 0 HB THR A 7 6.498 -6.051 -7.629 1.00 43.01 H new ATOM 0 HG1 THR A 7 6.139 -8.280 -6.965 1.00 75.00 H new ATOM 0 HG21 THR A 7 7.102 -6.782 -5.360 1.00 40.51 H new ATOM 0 HG22 THR A 7 6.512 -5.103 -5.366 1.00 40.51 H new ATOM 0 HG23 THR A 7 5.451 -6.418 -4.805 1.00 40.51 H new ATOM 106 N GLY A 8 3.031 -6.060 -8.923 1.00 43.41 N ATOM 107 CA GLY A 8 2.628 -6.198 -10.264 1.00 23.02 C ATOM 108 C GLY A 8 1.236 -5.786 -10.380 1.00 54.53 C ATOM 109 O GLY A 8 0.912 -4.669 -10.042 1.00 45.23 O ATOM 0 H GLY A 8 2.391 -6.463 -8.239 1.00 43.41 H new ATOM 0 HA2 GLY A 8 3.257 -5.588 -10.912 1.00 23.02 H new ATOM 0 HA3 GLY A 8 2.744 -7.232 -10.589 1.00 23.02 H new ATOM 113 N ARG A 9 0.402 -6.677 -10.791 1.00 12.53 N ATOM 114 CA ARG A 9 -1.003 -6.397 -10.920 1.00 30.12 C ATOM 115 C ARG A 9 -1.767 -7.123 -9.811 1.00 0.03 C ATOM 116 O ARG A 9 -1.166 -7.829 -9.007 1.00 52.31 O ATOM 117 CB ARG A 9 -1.506 -6.874 -12.280 1.00 54.13 C ATOM 118 CG ARG A 9 -1.329 -8.365 -12.493 1.00 31.44 C ATOM 119 CD ARG A 9 -1.850 -8.819 -13.831 1.00 53.21 C ATOM 120 NE ARG A 9 -1.127 -8.223 -14.959 1.00 71.13 N ATOM 121 CZ ARG A 9 -1.527 -8.298 -16.239 1.00 34.42 C ATOM 122 NH1 ARG A 9 -2.683 -8.869 -16.541 1.00 0.42 N ATOM 123 NH2 ARG A 9 -0.775 -7.786 -17.200 1.00 1.52 N ATOM 0 H ARG A 9 0.667 -7.627 -11.051 1.00 12.53 H new ATOM 0 HA ARG A 9 -1.165 -5.322 -10.836 1.00 30.12 H new ATOM 0 HB2 ARG A 9 -2.562 -6.622 -12.378 1.00 54.13 H new ATOM 0 HB3 ARG A 9 -0.976 -6.336 -13.066 1.00 54.13 H new ATOM 0 HG2 ARG A 9 -0.272 -8.618 -12.413 1.00 31.44 H new ATOM 0 HG3 ARG A 9 -1.847 -8.906 -11.702 1.00 31.44 H new ATOM 0 HD2 ARG A 9 -1.778 -9.905 -13.893 1.00 53.21 H new ATOM 0 HD3 ARG A 9 -2.907 -8.564 -13.909 1.00 53.21 H new ATOM 0 HE ARG A 9 -0.264 -7.718 -14.758 1.00 71.13 H new ATOM 0 HH11 ARG A 9 -3.271 -9.253 -15.801 1.00 0.42 H new ATOM 0 HH12 ARG A 9 -2.985 -8.925 -17.514 1.00 0.42 H new ATOM 0 HH21 ARG A 9 0.110 -7.334 -16.969 1.00 1.52 H new ATOM 0 HH22 ARG A 9 -1.080 -7.844 -18.172 1.00 1.52 H new ATOM 137 N CYS A 10 -3.061 -6.936 -9.765 1.00 10.43 N ATOM 138 CA CYS A 10 -3.912 -7.674 -8.851 1.00 5.33 C ATOM 139 C CYS A 10 -5.164 -8.073 -9.582 1.00 64.43 C ATOM 140 O CYS A 10 -5.482 -7.460 -10.623 1.00 53.34 O ATOM 141 CB CYS A 10 -4.209 -6.909 -7.538 1.00 62.32 C ATOM 142 SG CYS A 10 -4.873 -5.234 -7.703 1.00 41.45 S ATOM 0 H CYS A 10 -3.559 -6.271 -10.356 1.00 10.43 H new ATOM 0 HA CYS A 10 -3.381 -8.569 -8.526 1.00 5.33 H new ATOM 0 HB2 CYS A 10 -4.915 -7.499 -6.954 1.00 62.32 H new ATOM 0 HB3 CYS A 10 -3.286 -6.853 -6.961 1.00 62.32 H new ATOM 147 N ALA A 11 -5.879 -9.068 -9.071 1.00 63.24 N ATOM 148 CA ALA A 11 -7.039 -9.614 -9.754 1.00 34.12 C ATOM 149 C ALA A 11 -8.228 -8.674 -9.699 1.00 54.42 C ATOM 150 O ALA A 11 -9.114 -8.802 -8.850 1.00 2.42 O ATOM 151 CB ALA A 11 -7.399 -11.000 -9.234 1.00 23.20 C ATOM 0 H ALA A 11 -5.671 -9.515 -8.178 1.00 63.24 H new ATOM 0 HA ALA A 11 -6.765 -9.720 -10.804 1.00 34.12 H new ATOM 0 HB1 ALA A 11 -8.271 -11.374 -9.770 1.00 23.20 H new ATOM 0 HB2 ALA A 11 -6.559 -11.677 -9.391 1.00 23.20 H new ATOM 0 HB3 ALA A 11 -7.624 -10.942 -8.169 1.00 23.20 H new ATOM 157 N THR A 12 -8.180 -7.695 -10.579 1.00 31.30 N ATOM 158 CA THR A 12 -9.175 -6.658 -10.734 1.00 5.44 C ATOM 159 C THR A 12 -8.594 -5.584 -11.671 1.00 61.04 C ATOM 160 O THR A 12 -9.318 -4.945 -12.424 1.00 21.11 O ATOM 161 CB THR A 12 -9.589 -6.007 -9.351 1.00 64.13 C ATOM 162 OG1 THR A 12 -10.601 -5.012 -9.535 1.00 54.33 O ATOM 163 CG2 THR A 12 -8.393 -5.389 -8.631 1.00 41.21 C ATOM 0 H THR A 12 -7.407 -7.598 -11.237 1.00 31.30 H new ATOM 0 HA THR A 12 -10.080 -7.098 -11.152 1.00 5.44 H new ATOM 0 HB THR A 12 -9.984 -6.812 -8.731 1.00 64.13 H new ATOM 0 HG1 THR A 12 -10.841 -4.625 -8.667 1.00 54.33 H new ATOM 0 HG21 THR A 12 -8.722 -4.954 -7.687 1.00 41.21 H new ATOM 0 HG22 THR A 12 -7.648 -6.160 -8.435 1.00 41.21 H new ATOM 0 HG23 THR A 12 -7.954 -4.611 -9.256 1.00 41.21 H new ATOM 171 N ARG A 13 -7.244 -5.443 -11.641 1.00 31.12 N ATOM 172 CA ARG A 13 -6.496 -4.451 -12.441 1.00 65.31 C ATOM 173 C ARG A 13 -6.789 -3.014 -12.023 1.00 33.43 C ATOM 174 O ARG A 13 -5.972 -2.386 -11.324 1.00 32.54 O ATOM 175 CB ARG A 13 -6.695 -4.639 -13.953 1.00 71.30 C ATOM 176 CG ARG A 13 -6.042 -5.881 -14.538 1.00 3.33 C ATOM 177 CD ARG A 13 -4.519 -5.774 -14.498 1.00 60.12 C ATOM 178 NE ARG A 13 -4.047 -4.599 -15.252 1.00 51.12 N ATOM 179 CZ ARG A 13 -2.770 -4.312 -15.531 1.00 60.35 C ATOM 180 NH1 ARG A 13 -1.808 -5.153 -15.192 1.00 44.41 N ATOM 181 NH2 ARG A 13 -2.472 -3.197 -16.174 1.00 23.42 N ATOM 0 H ARG A 13 -6.643 -6.022 -11.054 1.00 31.12 H new ATOM 0 HA ARG A 13 -5.444 -4.640 -12.227 1.00 65.31 H new ATOM 0 HB2 ARG A 13 -7.764 -4.677 -14.161 1.00 71.30 H new ATOM 0 HB3 ARG A 13 -6.301 -3.763 -14.468 1.00 71.30 H new ATOM 0 HG2 ARG A 13 -6.362 -6.761 -13.980 1.00 3.33 H new ATOM 0 HG3 ARG A 13 -6.373 -6.019 -15.567 1.00 3.33 H new ATOM 0 HD2 ARG A 13 -4.184 -5.704 -13.463 1.00 60.12 H new ATOM 0 HD3 ARG A 13 -4.077 -6.679 -14.916 1.00 60.12 H new ATOM 0 HE ARG A 13 -4.755 -3.948 -15.591 1.00 51.12 H new ATOM 0 HH11 ARG A 13 -2.038 -6.025 -14.716 1.00 44.41 H new ATOM 0 HH12 ARG A 13 -0.836 -4.930 -15.407 1.00 44.41 H new ATOM 0 HH21 ARG A 13 -3.214 -2.557 -16.457 1.00 23.42 H new ATOM 0 HH22 ARG A 13 -1.499 -2.976 -16.388 1.00 23.42 H new ATOM 195 N GLU A 14 -7.953 -2.511 -12.404 1.00 64.03 N ATOM 196 CA GLU A 14 -8.319 -1.149 -12.120 1.00 65.15 C ATOM 197 C GLU A 14 -8.733 -1.011 -10.667 1.00 53.00 C ATOM 198 O GLU A 14 -9.898 -1.203 -10.303 1.00 71.24 O ATOM 199 CB GLU A 14 -9.409 -0.653 -13.067 1.00 0.31 C ATOM 200 CG GLU A 14 -9.799 0.796 -12.866 1.00 41.35 C ATOM 201 CD GLU A 14 -10.846 1.239 -13.838 1.00 64.50 C ATOM 202 OE1 GLU A 14 -10.489 1.700 -14.943 1.00 54.22 O ATOM 203 OE2 GLU A 14 -12.043 1.143 -13.528 1.00 72.43 O ATOM 0 H GLU A 14 -8.661 -3.039 -12.915 1.00 64.03 H new ATOM 0 HA GLU A 14 -7.447 -0.517 -12.287 1.00 65.15 H new ATOM 0 HB2 GLU A 14 -9.069 -0.786 -14.094 1.00 0.31 H new ATOM 0 HB3 GLU A 14 -10.294 -1.276 -12.941 1.00 0.31 H new ATOM 0 HG2 GLU A 14 -10.168 0.934 -11.850 1.00 41.35 H new ATOM 0 HG3 GLU A 14 -8.916 1.426 -12.973 1.00 41.35 H new ATOM 210 N SER A 15 -7.748 -0.782 -9.853 1.00 52.10 N ATOM 211 CA SER A 15 -7.902 -0.607 -8.443 1.00 64.02 C ATOM 212 C SER A 15 -6.593 -0.033 -7.888 1.00 51.25 C ATOM 213 O SER A 15 -6.376 0.003 -6.685 1.00 21.24 O ATOM 214 CB SER A 15 -8.229 -1.980 -7.793 1.00 42.51 C ATOM 215 OG SER A 15 -8.431 -1.895 -6.383 1.00 32.55 O ATOM 0 H SER A 15 -6.780 -0.709 -10.165 1.00 52.10 H new ATOM 0 HA SER A 15 -8.718 0.080 -8.219 1.00 64.02 H new ATOM 0 HB2 SER A 15 -9.124 -2.392 -8.259 1.00 42.51 H new ATOM 0 HB3 SER A 15 -7.415 -2.675 -7.997 1.00 42.51 H new ATOM 0 HG SER A 15 -8.635 -2.785 -6.027 1.00 32.55 H new ATOM 221 N LEU A 16 -5.734 0.457 -8.784 1.00 43.14 N ATOM 222 CA LEU A 16 -4.445 0.969 -8.377 1.00 63.43 C ATOM 223 C LEU A 16 -4.676 2.352 -7.821 1.00 22.23 C ATOM 224 O LEU A 16 -5.068 3.290 -8.524 1.00 32.30 O ATOM 225 CB LEU A 16 -3.432 0.933 -9.561 1.00 62.11 C ATOM 226 CG LEU A 16 -1.923 1.243 -9.303 1.00 25.43 C ATOM 227 CD1 LEU A 16 -1.162 1.064 -10.592 1.00 3.00 C ATOM 228 CD2 LEU A 16 -1.704 2.661 -8.803 1.00 4.11 C ATOM 0 H LEU A 16 -5.915 0.506 -9.787 1.00 43.14 H new ATOM 0 HA LEU A 16 -3.991 0.349 -7.604 1.00 63.43 H new ATOM 0 HB2 LEU A 16 -3.488 -0.060 -10.006 1.00 62.11 H new ATOM 0 HB3 LEU A 16 -3.785 1.640 -10.312 1.00 62.11 H new ATOM 0 HG LEU A 16 -1.570 0.557 -8.533 1.00 25.43 H new ATOM 0 HD11 LEU A 16 -0.106 1.278 -10.424 1.00 3.00 H new ATOM 0 HD12 LEU A 16 -1.273 0.037 -10.941 1.00 3.00 H new ATOM 0 HD13 LEU A 16 -1.555 1.747 -11.345 1.00 3.00 H new ATOM 0 HD21 LEU A 16 -0.640 2.828 -8.638 1.00 4.11 H new ATOM 0 HD22 LEU A 16 -2.072 3.369 -9.545 1.00 4.11 H new ATOM 0 HD23 LEU A 16 -2.243 2.804 -7.866 1.00 4.11 H new ATOM 240 N SER A 17 -4.455 2.450 -6.574 1.00 1.23 N ATOM 241 CA SER A 17 -4.771 3.612 -5.820 1.00 21.45 C ATOM 242 C SER A 17 -3.539 4.268 -5.232 1.00 11.32 C ATOM 243 O SER A 17 -3.623 5.339 -4.595 1.00 42.24 O ATOM 244 CB SER A 17 -5.708 3.169 -4.739 1.00 44.13 C ATOM 245 OG SER A 17 -5.157 2.062 -4.049 1.00 14.31 O ATOM 0 H SER A 17 -4.035 1.703 -6.021 1.00 1.23 H new ATOM 0 HA SER A 17 -5.226 4.366 -6.462 1.00 21.45 H new ATOM 0 HB2 SER A 17 -5.889 3.989 -4.044 1.00 44.13 H new ATOM 0 HB3 SER A 17 -6.672 2.897 -5.170 1.00 44.13 H new ATOM 0 HG SER A 17 -5.613 1.953 -3.189 1.00 14.31 H new ATOM 251 N GLY A 18 -2.412 3.645 -5.416 1.00 64.22 N ATOM 252 CA GLY A 18 -1.208 4.181 -4.894 1.00 3.04 C ATOM 253 C GLY A 18 -0.026 3.384 -5.305 1.00 13.44 C ATOM 254 O GLY A 18 -0.175 2.254 -5.784 1.00 3.21 O ATOM 0 H GLY A 18 -2.310 2.767 -5.924 1.00 64.22 H new ATOM 0 HA2 GLY A 18 -1.090 5.209 -5.236 1.00 3.04 H new ATOM 0 HA3 GLY A 18 -1.265 4.211 -3.806 1.00 3.04 H new ATOM 258 N VAL A 19 1.133 3.965 -5.155 1.00 45.43 N ATOM 259 CA VAL A 19 2.390 3.321 -5.466 1.00 75.20 C ATOM 260 C VAL A 19 3.457 3.718 -4.483 1.00 4.52 C ATOM 261 O VAL A 19 3.457 4.832 -3.953 1.00 13.52 O ATOM 262 CB VAL A 19 2.916 3.609 -6.911 1.00 3.24 C ATOM 263 CG1 VAL A 19 2.110 2.874 -7.961 1.00 63.23 C ATOM 264 CG2 VAL A 19 2.922 5.105 -7.205 1.00 42.32 C ATOM 0 H VAL A 19 1.237 4.918 -4.807 1.00 45.43 H new ATOM 0 HA VAL A 19 2.179 2.254 -5.400 1.00 75.20 H new ATOM 0 HB VAL A 19 3.941 3.240 -6.955 1.00 3.24 H new ATOM 0 HG11 VAL A 19 2.508 3.101 -8.950 1.00 63.23 H new ATOM 0 HG12 VAL A 19 2.173 1.801 -7.782 1.00 63.23 H new ATOM 0 HG13 VAL A 19 1.068 3.190 -7.907 1.00 63.23 H new ATOM 0 HG21 VAL A 19 3.292 5.276 -8.216 1.00 42.32 H new ATOM 0 HG22 VAL A 19 1.909 5.497 -7.119 1.00 42.32 H new ATOM 0 HG23 VAL A 19 3.570 5.614 -6.491 1.00 42.32 H new ATOM 274 N CYS A 20 4.326 2.810 -4.235 1.00 35.15 N ATOM 275 CA CYS A 20 5.477 3.020 -3.417 1.00 13.31 C ATOM 276 C CYS A 20 6.610 2.182 -3.932 1.00 12.33 C ATOM 277 O CYS A 20 6.504 0.978 -4.015 1.00 4.31 O ATOM 278 CB CYS A 20 5.190 2.744 -1.913 1.00 74.15 C ATOM 279 SG CYS A 20 4.304 1.203 -1.531 1.00 34.11 S ATOM 0 H CYS A 20 4.259 1.862 -4.607 1.00 35.15 H new ATOM 0 HA CYS A 20 5.758 4.072 -3.477 1.00 13.31 H new ATOM 0 HB2 CYS A 20 6.141 2.733 -1.380 1.00 74.15 H new ATOM 0 HB3 CYS A 20 4.612 3.578 -1.516 1.00 74.15 H new ATOM 284 N GLU A 21 7.678 2.806 -4.319 1.00 44.23 N ATOM 285 CA GLU A 21 8.801 2.062 -4.793 1.00 44.24 C ATOM 286 C GLU A 21 9.757 1.919 -3.671 1.00 43.35 C ATOM 287 O GLU A 21 10.195 2.907 -3.067 1.00 53.13 O ATOM 288 CB GLU A 21 9.413 2.697 -6.058 1.00 31.25 C ATOM 289 CG GLU A 21 10.635 1.966 -6.663 1.00 31.51 C ATOM 290 CD GLU A 21 11.960 2.290 -5.994 1.00 63.30 C ATOM 291 OE1 GLU A 21 12.630 3.248 -6.429 1.00 4.12 O ATOM 292 OE2 GLU A 21 12.355 1.609 -5.048 1.00 44.03 O ATOM 0 H GLU A 21 7.796 3.819 -4.316 1.00 44.23 H new ATOM 0 HA GLU A 21 8.496 1.066 -5.114 1.00 44.24 H new ATOM 0 HB2 GLU A 21 8.637 2.758 -6.821 1.00 31.25 H new ATOM 0 HB3 GLU A 21 9.708 3.719 -5.821 1.00 31.25 H new ATOM 0 HG2 GLU A 21 10.466 0.891 -6.602 1.00 31.51 H new ATOM 0 HG3 GLU A 21 10.706 2.218 -7.721 1.00 31.51 H new ATOM 299 N ILE A 22 10.052 0.694 -3.368 1.00 24.35 N ATOM 300 CA ILE A 22 10.827 0.357 -2.224 1.00 24.32 C ATOM 301 C ILE A 22 11.935 -0.580 -2.642 1.00 22.45 C ATOM 302 O ILE A 22 11.679 -1.660 -3.182 1.00 24.15 O ATOM 303 CB ILE A 22 9.941 -0.345 -1.172 1.00 70.21 C ATOM 304 CG1 ILE A 22 8.652 0.467 -0.955 1.00 34.44 C ATOM 305 CG2 ILE A 22 10.709 -0.497 0.141 1.00 60.10 C ATOM 306 CD1 ILE A 22 7.671 -0.209 -0.083 1.00 73.15 C ATOM 0 H ILE A 22 9.754 -0.110 -3.920 1.00 24.35 H new ATOM 0 HA ILE A 22 11.244 1.266 -1.790 1.00 24.32 H new ATOM 0 HB ILE A 22 9.673 -1.339 -1.531 1.00 70.21 H new ATOM 0 HG12 ILE A 22 8.909 1.433 -0.519 1.00 34.44 H new ATOM 0 HG13 ILE A 22 8.190 0.666 -1.922 1.00 34.44 H new ATOM 0 HG21 ILE A 22 10.076 -0.993 0.877 1.00 60.10 H new ATOM 0 HG22 ILE A 22 11.605 -1.094 -0.029 1.00 60.10 H new ATOM 0 HG23 ILE A 22 10.994 0.488 0.512 1.00 60.10 H new ATOM 0 HD11 ILE A 22 6.787 0.420 0.026 1.00 73.15 H new ATOM 0 HD12 ILE A 22 7.385 -1.162 -0.528 1.00 73.15 H new ATOM 0 HD13 ILE A 22 8.115 -0.384 0.897 1.00 73.15 H new ATOM 318 N SER A 23 13.150 -0.159 -2.400 1.00 72.54 N ATOM 319 CA SER A 23 14.384 -0.907 -2.727 1.00 22.04 C ATOM 320 C SER A 23 14.461 -1.364 -4.217 1.00 44.42 C ATOM 321 O SER A 23 15.058 -2.409 -4.539 1.00 71.15 O ATOM 322 CB SER A 23 14.592 -2.084 -1.727 1.00 33.02 C ATOM 323 OG SER A 23 13.451 -2.938 -1.638 1.00 3.23 O ATOM 0 H SER A 23 13.337 0.740 -1.956 1.00 72.54 H new ATOM 0 HA SER A 23 15.216 -0.213 -2.609 1.00 22.04 H new ATOM 0 HB2 SER A 23 15.457 -2.671 -2.037 1.00 33.02 H new ATOM 0 HB3 SER A 23 14.817 -1.681 -0.740 1.00 33.02 H new ATOM 0 HG SER A 23 12.874 -2.795 -2.417 1.00 3.23 H new ATOM 329 N GLY A 24 13.897 -0.551 -5.113 1.00 65.21 N ATOM 330 CA GLY A 24 13.951 -0.822 -6.540 1.00 13.35 C ATOM 331 C GLY A 24 12.718 -1.537 -7.040 1.00 32.43 C ATOM 332 O GLY A 24 12.481 -1.629 -8.248 1.00 63.24 O ATOM 0 H GLY A 24 13.397 0.303 -4.868 1.00 65.21 H new ATOM 0 HA2 GLY A 24 14.067 0.117 -7.081 1.00 13.35 H new ATOM 0 HA3 GLY A 24 14.831 -1.426 -6.759 1.00 13.35 H new ATOM 336 N ARG A 25 11.926 -2.002 -6.117 1.00 34.01 N ATOM 337 CA ARG A 25 10.771 -2.801 -6.404 1.00 3.51 C ATOM 338 C ARG A 25 9.533 -1.915 -6.258 1.00 32.42 C ATOM 339 O ARG A 25 9.401 -1.197 -5.262 1.00 20.45 O ATOM 340 CB ARG A 25 10.778 -3.941 -5.387 1.00 45.20 C ATOM 341 CG ARG A 25 9.827 -5.080 -5.636 1.00 11.34 C ATOM 342 CD ARG A 25 10.062 -6.148 -4.578 1.00 5.31 C ATOM 343 NE ARG A 25 9.259 -7.358 -4.771 1.00 60.13 N ATOM 344 CZ ARG A 25 9.246 -8.394 -3.917 1.00 1.34 C ATOM 345 NH1 ARG A 25 9.998 -8.363 -2.823 1.00 51.45 N ATOM 346 NH2 ARG A 25 8.481 -9.457 -4.162 1.00 1.32 N ATOM 0 H ARG A 25 12.069 -1.832 -5.122 1.00 34.01 H new ATOM 0 HA ARG A 25 10.770 -3.211 -7.414 1.00 3.51 H new ATOM 0 HB2 ARG A 25 11.788 -4.347 -5.339 1.00 45.20 H new ATOM 0 HB3 ARG A 25 10.556 -3.522 -4.406 1.00 45.20 H new ATOM 0 HG2 ARG A 25 8.796 -4.728 -5.596 1.00 11.34 H new ATOM 0 HG3 ARG A 25 9.984 -5.493 -6.632 1.00 11.34 H new ATOM 0 HD2 ARG A 25 11.118 -6.420 -4.578 1.00 5.31 H new ATOM 0 HD3 ARG A 25 9.841 -5.729 -3.596 1.00 5.31 H new ATOM 0 HE ARG A 25 8.674 -7.417 -5.605 1.00 60.13 H new ATOM 0 HH11 ARG A 25 10.586 -7.552 -2.631 1.00 51.45 H new ATOM 0 HH12 ARG A 25 9.988 -9.150 -2.175 1.00 51.45 H new ATOM 0 HH21 ARG A 25 7.902 -9.486 -5.001 1.00 1.32 H new ATOM 0 HH22 ARG A 25 8.474 -10.242 -3.510 1.00 1.32 H new ATOM 360 N LEU A 26 8.631 -1.949 -7.225 1.00 54.42 N ATOM 361 CA LEU A 26 7.494 -1.047 -7.191 1.00 42.13 C ATOM 362 C LEU A 26 6.324 -1.744 -6.522 1.00 12.22 C ATOM 363 O LEU A 26 5.931 -2.831 -6.918 1.00 24.40 O ATOM 364 CB LEU A 26 7.053 -0.658 -8.613 1.00 1.42 C ATOM 365 CG LEU A 26 6.551 0.787 -8.831 1.00 1.44 C ATOM 366 CD1 LEU A 26 5.620 1.275 -7.744 1.00 23.12 C ATOM 367 CD2 LEU A 26 7.693 1.743 -9.098 1.00 73.34 C ATOM 0 H LEU A 26 8.662 -2.578 -8.027 1.00 54.42 H new ATOM 0 HA LEU A 26 7.791 -0.152 -6.644 1.00 42.13 H new ATOM 0 HB2 LEU A 26 7.894 -0.827 -9.285 1.00 1.42 H new ATOM 0 HB3 LEU A 26 6.259 -1.340 -8.918 1.00 1.42 H new ATOM 0 HG LEU A 26 5.939 0.761 -9.733 1.00 1.44 H new ATOM 0 HD11 LEU A 26 5.308 2.296 -7.963 1.00 23.12 H new ATOM 0 HD12 LEU A 26 4.743 0.629 -7.699 1.00 23.12 H new ATOM 0 HD13 LEU A 26 6.137 1.252 -6.785 1.00 23.12 H new ATOM 0 HD21 LEU A 26 7.299 2.748 -9.246 1.00 73.34 H new ATOM 0 HD22 LEU A 26 8.375 1.742 -8.248 1.00 73.34 H new ATOM 0 HD23 LEU A 26 8.229 1.428 -9.993 1.00 73.34 H new ATOM 379 N TYR A 27 5.800 -1.129 -5.519 1.00 62.30 N ATOM 380 CA TYR A 27 4.651 -1.606 -4.827 1.00 32.42 C ATOM 381 C TYR A 27 3.429 -0.773 -5.168 1.00 44.02 C ATOM 382 O TYR A 27 3.354 0.395 -4.849 1.00 25.11 O ATOM 383 CB TYR A 27 4.913 -1.638 -3.316 1.00 23.11 C ATOM 384 CG TYR A 27 5.806 -2.772 -2.889 1.00 43.20 C ATOM 385 CD1 TYR A 27 5.267 -4.014 -2.605 1.00 23.11 C ATOM 386 CD2 TYR A 27 7.185 -2.612 -2.781 1.00 1.11 C ATOM 387 CE1 TYR A 27 6.064 -5.068 -2.226 1.00 54.24 C ATOM 388 CE2 TYR A 27 7.992 -3.667 -2.397 1.00 62.14 C ATOM 389 CZ TYR A 27 7.423 -4.893 -2.120 1.00 40.14 C ATOM 390 OH TYR A 27 8.220 -5.954 -1.758 1.00 54.10 O ATOM 0 H TYR A 27 6.169 -0.254 -5.146 1.00 62.30 H new ATOM 0 HA TYR A 27 4.447 -2.626 -5.151 1.00 32.42 H new ATOM 0 HB2 TYR A 27 5.366 -0.694 -3.013 1.00 23.11 H new ATOM 0 HB3 TYR A 27 3.961 -1.717 -2.791 1.00 23.11 H new ATOM 0 HD1 TYR A 27 4.200 -4.158 -2.683 1.00 23.11 H new ATOM 0 HD2 TYR A 27 7.630 -1.652 -3.000 1.00 1.11 H new ATOM 0 HE1 TYR A 27 5.624 -6.031 -2.012 1.00 54.24 H new ATOM 0 HE2 TYR A 27 9.060 -3.532 -2.314 1.00 62.14 H new ATOM 0 HH TYR A 27 7.812 -6.790 -2.067 1.00 54.10 H new ATOM 400 N ARG A 28 2.517 -1.380 -5.863 1.00 52.50 N ATOM 401 CA ARG A 28 1.254 -0.776 -6.212 1.00 15.10 C ATOM 402 C ARG A 28 0.246 -1.152 -5.195 1.00 51.51 C ATOM 403 O ARG A 28 0.249 -2.278 -4.681 1.00 34.42 O ATOM 404 CB ARG A 28 0.774 -1.281 -7.550 1.00 3.52 C ATOM 405 CG ARG A 28 1.509 -0.757 -8.724 1.00 60.12 C ATOM 406 CD ARG A 28 1.207 -1.586 -9.937 1.00 2.32 C ATOM 407 NE ARG A 28 1.875 -1.083 -11.117 1.00 50.44 N ATOM 408 CZ ARG A 28 2.946 -1.627 -11.681 1.00 2.44 C ATOM 409 NH1 ARG A 28 3.575 -2.647 -11.089 1.00 23.13 N ATOM 410 NH2 ARG A 28 3.407 -1.126 -12.811 1.00 14.44 N ATOM 0 H ARG A 28 2.626 -2.331 -6.215 1.00 52.50 H new ATOM 0 HA ARG A 28 1.387 0.305 -6.257 1.00 15.10 H new ATOM 0 HB2 ARG A 28 0.842 -2.369 -7.555 1.00 3.52 H new ATOM 0 HB3 ARG A 28 -0.280 -1.027 -7.659 1.00 3.52 H new ATOM 0 HG2 ARG A 28 1.228 0.281 -8.905 1.00 60.12 H new ATOM 0 HG3 ARG A 28 2.581 -0.767 -8.525 1.00 60.12 H new ATOM 0 HD2 ARG A 28 1.515 -2.616 -9.758 1.00 2.32 H new ATOM 0 HD3 ARG A 28 0.131 -1.600 -10.108 1.00 2.32 H new ATOM 0 HE ARG A 28 1.492 -0.243 -11.550 1.00 50.44 H new ATOM 0 HH11 ARG A 28 3.232 -3.011 -10.200 1.00 23.13 H new ATOM 0 HH12 ARG A 28 4.398 -3.062 -11.526 1.00 23.13 H new ATOM 0 HH21 ARG A 28 2.941 -0.328 -13.243 1.00 14.44 H new ATOM 0 HH22 ARG A 28 4.230 -1.537 -13.253 1.00 14.44 H new ATOM 424 N LEU A 29 -0.599 -0.260 -4.908 1.00 51.20 N ATOM 425 CA LEU A 29 -1.598 -0.485 -3.953 1.00 44.43 C ATOM 426 C LEU A 29 -2.921 -0.618 -4.649 1.00 1.43 C ATOM 427 O LEU A 29 -3.270 0.208 -5.492 1.00 2.01 O ATOM 428 CB LEU A 29 -1.644 0.687 -2.970 1.00 0.12 C ATOM 429 CG LEU A 29 -0.312 1.049 -2.303 1.00 32.00 C ATOM 430 CD1 LEU A 29 -0.479 2.190 -1.341 1.00 32.21 C ATOM 431 CD2 LEU A 29 0.285 -0.133 -1.593 1.00 72.44 C ATOM 0 H LEU A 29 -0.621 0.666 -5.335 1.00 51.20 H new ATOM 0 HA LEU A 29 -1.381 -1.401 -3.403 1.00 44.43 H new ATOM 0 HB2 LEU A 29 -2.015 1.565 -3.498 1.00 0.12 H new ATOM 0 HB3 LEU A 29 -2.368 0.454 -2.190 1.00 0.12 H new ATOM 0 HG LEU A 29 0.370 1.357 -3.096 1.00 32.00 H new ATOM 0 HD11 LEU A 29 0.482 2.424 -0.884 1.00 32.21 H new ATOM 0 HD12 LEU A 29 -0.849 3.065 -1.875 1.00 32.21 H new ATOM 0 HD13 LEU A 29 -1.191 1.910 -0.565 1.00 32.21 H new ATOM 0 HD21 LEU A 29 1.228 0.158 -1.131 1.00 72.44 H new ATOM 0 HD22 LEU A 29 -0.404 -0.481 -0.823 1.00 72.44 H new ATOM 0 HD23 LEU A 29 0.464 -0.935 -2.309 1.00 72.44 H new ATOM 443 N CYS A 30 -3.607 -1.668 -4.359 1.00 42.33 N ATOM 444 CA CYS A 30 -4.955 -1.836 -4.795 1.00 41.40 C ATOM 445 C CYS A 30 -5.780 -2.197 -3.618 1.00 44.23 C ATOM 446 O CYS A 30 -5.298 -2.902 -2.709 1.00 13.25 O ATOM 447 CB CYS A 30 -5.113 -2.775 -6.009 1.00 42.34 C ATOM 448 SG CYS A 30 -4.337 -4.382 -5.922 1.00 45.40 S ATOM 0 H CYS A 30 -3.246 -2.445 -3.806 1.00 42.33 H new ATOM 0 HA CYS A 30 -5.322 -0.892 -5.197 1.00 41.40 H new ATOM 0 HB2 CYS A 30 -6.179 -2.926 -6.180 1.00 42.34 H new ATOM 0 HB3 CYS A 30 -4.720 -2.260 -6.885 1.00 42.34 H new ATOM 453 N CYS A 31 -6.977 -1.697 -3.566 1.00 41.35 N ATOM 454 CA CYS A 31 -7.720 -1.808 -2.366 1.00 14.13 C ATOM 455 C CYS A 31 -9.199 -1.939 -2.647 1.00 24.10 C ATOM 456 O CYS A 31 -9.694 -1.484 -3.682 1.00 40.13 O ATOM 457 CB CYS A 31 -7.451 -0.546 -1.557 1.00 74.13 C ATOM 458 SG CYS A 31 -8.001 -0.597 0.155 1.00 1.25 S ATOM 0 H CYS A 31 -7.448 -1.216 -4.333 1.00 41.35 H new ATOM 0 HA CYS A 31 -7.418 -2.701 -1.819 1.00 14.13 H new ATOM 0 HB2 CYS A 31 -6.379 -0.347 -1.571 1.00 74.13 H new ATOM 0 HB3 CYS A 31 -7.938 0.294 -2.053 1.00 74.13 H new ATOM 463 N ARG A 32 -9.894 -2.562 -1.729 1.00 33.21 N ATOM 464 CA ARG A 32 -11.332 -2.733 -1.805 1.00 0.44 C ATOM 465 C ARG A 32 -11.979 -2.156 -0.546 1.00 21.53 C ATOM 466 O ARG A 32 -11.341 -2.133 0.535 1.00 41.50 O ATOM 467 CB ARG A 32 -11.701 -4.222 -1.953 1.00 51.12 C ATOM 468 CG ARG A 32 -11.203 -5.092 -0.809 1.00 31.02 C ATOM 469 CD ARG A 32 -11.667 -6.536 -0.926 1.00 33.51 C ATOM 470 NE ARG A 32 -13.139 -6.653 -0.900 1.00 3.52 N ATOM 471 CZ ARG A 32 -13.828 -7.743 -0.510 1.00 32.45 C ATOM 472 NH1 ARG A 32 -13.188 -8.829 -0.100 1.00 74.23 N ATOM 473 NH2 ARG A 32 -15.159 -7.730 -0.521 1.00 74.44 N ATOM 0 H ARG A 32 -9.476 -2.972 -0.894 1.00 33.21 H new ATOM 0 HA ARG A 32 -11.702 -2.203 -2.683 1.00 0.44 H new ATOM 0 HB2 ARG A 32 -12.785 -4.313 -2.022 1.00 51.12 H new ATOM 0 HB3 ARG A 32 -11.289 -4.598 -2.890 1.00 51.12 H new ATOM 0 HG2 ARG A 32 -10.114 -5.065 -0.785 1.00 31.02 H new ATOM 0 HG3 ARG A 32 -11.553 -4.678 0.136 1.00 31.02 H new ATOM 0 HD2 ARG A 32 -11.287 -6.964 -1.853 1.00 33.51 H new ATOM 0 HD3 ARG A 32 -11.243 -7.119 -0.108 1.00 33.51 H new ATOM 0 HE ARG A 32 -13.678 -5.842 -1.202 1.00 3.52 H new ATOM 0 HH11 ARG A 32 -12.168 -8.842 -0.079 1.00 74.23 H new ATOM 0 HH12 ARG A 32 -13.715 -9.651 0.194 1.00 74.23 H new ATOM 0 HH21 ARG A 32 -15.658 -6.894 -0.825 1.00 74.44 H new ATOM 0 HH22 ARG A 32 -15.680 -8.556 -0.226 1.00 74.44 H new ATOM 488 N ALA B 101 -9.683 5.366 -5.558 1.00 12.23 N ATOM 489 CA ALA B 101 -9.194 5.217 -4.204 1.00 72.35 C ATOM 490 C ALA B 101 -7.836 5.880 -4.093 1.00 22.32 C ATOM 491 O ALA B 101 -7.110 5.979 -5.091 1.00 22.04 O ATOM 492 CB ALA B 101 -9.096 3.733 -3.843 1.00 72.31 C ATOM 0 HA ALA B 101 -9.885 5.693 -3.509 1.00 72.35 H new ATOM 0 HB1 ALA B 101 -8.727 3.630 -2.822 1.00 72.31 H new ATOM 0 HB2 ALA B 101 -10.082 3.274 -3.921 1.00 72.31 H new ATOM 0 HB3 ALA B 101 -8.409 3.236 -4.529 1.00 72.31 H new ATOM 498 N THR B 102 -7.500 6.364 -2.933 1.00 34.51 N ATOM 499 CA THR B 102 -6.197 6.917 -2.724 1.00 70.14 C ATOM 500 C THR B 102 -5.566 6.211 -1.549 1.00 73.14 C ATOM 501 O THR B 102 -5.995 6.382 -0.416 1.00 35.12 O ATOM 502 CB THR B 102 -6.287 8.435 -2.431 1.00 21.25 C ATOM 503 OG1 THR B 102 -7.003 9.096 -3.498 1.00 13.43 O ATOM 504 CG2 THR B 102 -4.896 9.051 -2.297 1.00 25.14 C ATOM 0 H THR B 102 -8.112 6.386 -2.117 1.00 34.51 H new ATOM 0 HA THR B 102 -5.595 6.779 -3.622 1.00 70.14 H new ATOM 0 HB THR B 102 -6.818 8.569 -1.489 1.00 21.25 H new ATOM 0 HG1 THR B 102 -7.060 10.056 -3.308 1.00 13.43 H new ATOM 0 HG21 THR B 102 -4.989 10.117 -2.091 1.00 25.14 H new ATOM 0 HG22 THR B 102 -4.362 8.569 -1.478 1.00 25.14 H new ATOM 0 HG23 THR B 102 -4.343 8.907 -3.225 1.00 25.14 H new ATOM 512 N CYS B 103 -4.553 5.440 -1.808 1.00 4.13 N ATOM 513 CA CYS B 103 -3.891 4.701 -0.768 1.00 34.51 C ATOM 514 C CYS B 103 -2.424 5.083 -0.807 1.00 5.41 C ATOM 515 O CYS B 103 -1.929 5.514 -1.855 1.00 61.53 O ATOM 516 CB CYS B 103 -4.016 3.174 -0.995 1.00 74.03 C ATOM 517 SG CYS B 103 -5.707 2.445 -1.265 1.00 12.10 S ATOM 0 H CYS B 103 -4.161 5.304 -2.740 1.00 4.13 H new ATOM 0 HA CYS B 103 -4.348 4.937 0.193 1.00 34.51 H new ATOM 0 HB2 CYS B 103 -3.404 2.917 -1.860 1.00 74.03 H new ATOM 0 HB3 CYS B 103 -3.575 2.675 -0.132 1.00 74.03 H new ATOM 522 N TYR B 104 -1.731 4.931 0.293 1.00 32.23 N ATOM 523 CA TYR B 104 -0.325 5.252 0.355 1.00 14.41 C ATOM 524 C TYR B 104 0.370 4.401 1.398 1.00 71.14 C ATOM 525 O TYR B 104 -0.258 3.974 2.388 1.00 72.53 O ATOM 526 CB TYR B 104 -0.078 6.763 0.555 1.00 0.13 C ATOM 527 CG TYR B 104 -0.750 7.377 1.756 1.00 45.05 C ATOM 528 CD1 TYR B 104 -0.124 7.391 2.984 1.00 51.14 C ATOM 529 CD2 TYR B 104 -2.010 7.960 1.649 1.00 33.24 C ATOM 530 CE1 TYR B 104 -0.718 7.960 4.074 1.00 42.00 C ATOM 531 CE2 TYR B 104 -2.622 8.535 2.741 1.00 14.23 C ATOM 532 CZ TYR B 104 -1.969 8.533 3.956 1.00 11.34 C ATOM 533 OH TYR B 104 -2.561 9.117 5.058 1.00 54.24 O ATOM 0 H TYR B 104 -2.122 4.583 1.168 1.00 32.23 H new ATOM 0 HA TYR B 104 0.118 5.010 -0.611 1.00 14.41 H new ATOM 0 HB2 TYR B 104 0.996 6.930 0.636 1.00 0.13 H new ATOM 0 HB3 TYR B 104 -0.416 7.290 -0.337 1.00 0.13 H new ATOM 0 HD1 TYR B 104 0.854 6.944 3.086 1.00 51.14 H new ATOM 0 HD2 TYR B 104 -2.516 7.961 0.695 1.00 33.24 H new ATOM 0 HE1 TYR B 104 -0.210 7.962 5.027 1.00 42.00 H new ATOM 0 HE2 TYR B 104 -3.601 8.982 2.647 1.00 14.23 H new ATOM 0 HH TYR B 104 -3.438 9.475 4.807 1.00 54.24 H new ATOM 543 N CYS B 105 1.634 4.151 1.173 1.00 24.15 N ATOM 544 CA CYS B 105 2.415 3.259 1.994 1.00 24.54 C ATOM 545 C CYS B 105 3.170 4.044 3.081 1.00 62.42 C ATOM 546 O CYS B 105 4.104 4.794 2.778 1.00 23.43 O ATOM 547 CB CYS B 105 3.432 2.532 1.098 1.00 24.52 C ATOM 548 SG CYS B 105 2.715 1.811 -0.411 1.00 53.13 S ATOM 0 H CYS B 105 2.158 4.567 0.403 1.00 24.15 H new ATOM 0 HA CYS B 105 1.750 2.544 2.479 1.00 24.54 H new ATOM 0 HB2 CYS B 105 4.217 3.234 0.815 1.00 24.52 H new ATOM 0 HB3 CYS B 105 3.907 1.739 1.676 1.00 24.52 H new ATOM 553 N ARG B 106 2.764 3.894 4.327 1.00 41.10 N ATOM 554 CA ARG B 106 3.461 4.547 5.434 1.00 41.04 C ATOM 555 C ARG B 106 4.409 3.598 6.129 1.00 63.30 C ATOM 556 O ARG B 106 4.142 2.410 6.238 1.00 32.44 O ATOM 557 CB ARG B 106 2.525 5.187 6.467 1.00 4.40 C ATOM 558 CG ARG B 106 1.382 4.309 6.935 1.00 13.34 C ATOM 559 CD ARG B 106 1.057 4.548 8.401 1.00 5.44 C ATOM 560 NE ARG B 106 -0.260 4.032 8.786 1.00 65.23 N ATOM 561 CZ ARG B 106 -0.746 3.922 10.038 1.00 22.43 C ATOM 562 NH1 ARG B 106 0.054 3.924 11.087 1.00 64.24 N ATOM 563 NH2 ARG B 106 -2.040 3.747 10.216 1.00 24.33 N ATOM 0 H ARG B 106 1.960 3.330 4.604 1.00 41.10 H new ATOM 0 HA ARG B 106 4.026 5.356 4.971 1.00 41.04 H new ATOM 0 HB2 ARG B 106 3.115 5.481 7.335 1.00 4.40 H new ATOM 0 HB3 ARG B 106 2.109 6.100 6.040 1.00 4.40 H new ATOM 0 HG2 ARG B 106 0.498 4.507 6.329 1.00 13.34 H new ATOM 0 HG3 ARG B 106 1.642 3.261 6.786 1.00 13.34 H new ATOM 0 HD2 ARG B 106 1.821 4.076 9.019 1.00 5.44 H new ATOM 0 HD3 ARG B 106 1.097 5.618 8.607 1.00 5.44 H new ATOM 0 HE ARG B 106 -0.871 3.725 8.029 1.00 65.23 H new ATOM 0 HH11 ARG B 106 1.062 4.010 10.959 1.00 64.24 H new ATOM 0 HH12 ARG B 106 -0.336 3.840 12.026 1.00 64.24 H new ATOM 0 HH21 ARG B 106 -2.663 3.696 9.410 1.00 24.33 H new ATOM 0 HH22 ARG B 106 -2.418 3.663 11.160 1.00 24.33 H new ATOM 577 N THR B 107 5.487 4.140 6.626 1.00 65.25 N ATOM 578 CA THR B 107 6.532 3.376 7.283 1.00 54.20 C ATOM 579 C THR B 107 6.358 3.375 8.800 1.00 3.23 C ATOM 580 O THR B 107 7.204 2.862 9.545 1.00 35.15 O ATOM 581 CB THR B 107 7.888 3.985 6.925 1.00 33.10 C ATOM 582 OG1 THR B 107 7.854 5.405 7.201 1.00 40.03 O ATOM 583 CG2 THR B 107 8.179 3.773 5.460 1.00 12.44 C ATOM 0 H THR B 107 5.675 5.142 6.589 1.00 65.25 H new ATOM 0 HA THR B 107 6.473 2.343 6.940 1.00 54.20 H new ATOM 0 HB THR B 107 8.667 3.505 7.518 1.00 33.10 H new ATOM 0 HG1 THR B 107 8.721 5.803 6.976 1.00 40.03 H new ATOM 0 HG21 THR B 107 9.147 4.210 5.214 1.00 12.44 H new ATOM 0 HG22 THR B 107 8.198 2.705 5.244 1.00 12.44 H new ATOM 0 HG23 THR B 107 7.403 4.251 4.862 1.00 12.44 H new ATOM 591 N GLY B 108 5.274 3.948 9.248 1.00 11.40 N ATOM 592 CA GLY B 108 5.004 4.031 10.640 1.00 2.44 C ATOM 593 C GLY B 108 3.643 4.566 10.866 1.00 0.54 C ATOM 594 O GLY B 108 2.723 3.818 11.145 1.00 1.42 O ATOM 0 H GLY B 108 4.560 4.367 8.652 1.00 11.40 H new ATOM 0 HA2 GLY B 108 5.095 3.045 11.095 1.00 2.44 H new ATOM 0 HA3 GLY B 108 5.740 4.674 11.123 1.00 2.44 H new ATOM 598 N ARG B 109 3.481 5.846 10.686 1.00 64.22 N ATOM 599 CA ARG B 109 2.203 6.473 10.894 1.00 4.00 C ATOM 600 C ARG B 109 1.832 7.386 9.726 1.00 50.10 C ATOM 601 O ARG B 109 2.685 7.736 8.905 1.00 42.30 O ATOM 602 CB ARG B 109 2.182 7.220 12.210 1.00 41.30 C ATOM 603 CG ARG B 109 3.281 8.251 12.354 1.00 2.25 C ATOM 604 CD ARG B 109 3.201 8.930 13.700 1.00 14.40 C ATOM 605 NE ARG B 109 3.373 7.971 14.795 1.00 11.24 N ATOM 606 CZ ARG B 109 2.905 8.136 16.031 1.00 62.23 C ATOM 607 NH1 ARG B 109 2.207 9.225 16.343 1.00 12.10 N ATOM 608 NH2 ARG B 109 3.129 7.209 16.954 1.00 31.22 N ATOM 0 H ARG B 109 4.223 6.482 10.393 1.00 64.22 H new ATOM 0 HA ARG B 109 1.447 5.689 10.941 1.00 4.00 H new ATOM 0 HB2 ARG B 109 1.217 7.716 12.319 1.00 41.30 H new ATOM 0 HB3 ARG B 109 2.264 6.501 13.025 1.00 41.30 H new ATOM 0 HG2 ARG B 109 4.253 7.772 12.240 1.00 2.25 H new ATOM 0 HG3 ARG B 109 3.196 8.994 11.561 1.00 2.25 H new ATOM 0 HD2 ARG B 109 3.968 9.701 13.766 1.00 14.40 H new ATOM 0 HD3 ARG B 109 2.237 9.430 13.800 1.00 14.40 H new ATOM 0 HE ARG B 109 3.889 7.114 14.596 1.00 11.24 H new ATOM 0 HH11 ARG B 109 2.029 9.937 15.635 1.00 12.10 H new ATOM 0 HH12 ARG B 109 1.850 9.348 17.291 1.00 12.10 H new ATOM 0 HH21 ARG B 109 3.659 6.371 16.717 1.00 31.22 H new ATOM 0 HH22 ARG B 109 2.771 7.335 17.901 1.00 31.22 H new ATOM 622 N CYS B 110 0.565 7.727 9.636 1.00 24.45 N ATOM 623 CA CYS B 110 0.069 8.563 8.568 1.00 63.53 C ATOM 624 C CYS B 110 -0.878 9.590 9.140 1.00 3.21 C ATOM 625 O CYS B 110 -1.525 9.324 10.173 1.00 33.24 O ATOM 626 CB CYS B 110 -0.633 7.716 7.471 1.00 74.34 C ATOM 627 SG CYS B 110 -2.070 6.706 8.028 1.00 44.51 S ATOM 0 H CYS B 110 -0.149 7.432 10.302 1.00 24.45 H new ATOM 0 HA CYS B 110 0.910 9.071 8.096 1.00 63.53 H new ATOM 0 HB2 CYS B 110 -0.970 8.388 6.682 1.00 74.34 H new ATOM 0 HB3 CYS B 110 0.105 7.048 7.027 1.00 74.34 H new ATOM 695 N SER B 115 -6.854 4.661 9.605 1.00 13.42 N ATOM 696 CA SER B 115 -7.220 4.535 8.233 1.00 24.52 C ATOM 697 C SER B 115 -6.318 3.454 7.631 1.00 62.50 C ATOM 698 O SER B 115 -6.142 3.356 6.415 1.00 14.20 O ATOM 699 CB SER B 115 -7.000 5.894 7.540 1.00 52.45 C ATOM 700 OG SER B 115 -7.440 5.903 6.188 1.00 44.43 O ATOM 0 HA SER B 115 -8.266 4.256 8.106 1.00 24.52 H new ATOM 0 HB2 SER B 115 -7.530 6.669 8.094 1.00 52.45 H new ATOM 0 HB3 SER B 115 -5.940 6.146 7.574 1.00 52.45 H new ATOM 0 HG SER B 115 -7.190 5.059 5.757 1.00 44.43 H new ATOM 706 N LEU B 116 -5.791 2.616 8.516 1.00 61.15 N ATOM 707 CA LEU B 116 -4.889 1.547 8.150 1.00 12.31 C ATOM 708 C LEU B 116 -5.750 0.436 7.603 1.00 71.00 C ATOM 709 O LEU B 116 -6.693 -0.027 8.252 1.00 23.11 O ATOM 710 CB LEU B 116 -4.053 1.126 9.406 1.00 65.35 C ATOM 711 CG LEU B 116 -2.875 0.113 9.288 1.00 64.24 C ATOM 712 CD1 LEU B 116 -2.245 -0.044 10.654 1.00 51.50 C ATOM 713 CD2 LEU B 116 -3.343 -1.248 8.804 1.00 21.44 C ATOM 0 H LEU B 116 -5.984 2.666 9.516 1.00 61.15 H new ATOM 0 HA LEU B 116 -4.164 1.839 7.390 1.00 12.31 H new ATOM 0 HB2 LEU B 116 -3.645 2.040 9.838 1.00 65.35 H new ATOM 0 HB3 LEU B 116 -4.754 0.716 10.132 1.00 65.35 H new ATOM 0 HG LEU B 116 -2.161 0.499 8.560 1.00 64.24 H new ATOM 0 HD11 LEU B 116 -1.417 -0.750 10.594 1.00 51.50 H new ATOM 0 HD12 LEU B 116 -1.874 0.922 10.997 1.00 51.50 H new ATOM 0 HD13 LEU B 116 -2.989 -0.417 11.357 1.00 51.50 H new ATOM 0 HD21 LEU B 116 -2.490 -1.923 8.736 1.00 21.44 H new ATOM 0 HD22 LEU B 116 -4.071 -1.653 9.506 1.00 21.44 H new ATOM 0 HD23 LEU B 116 -3.804 -1.146 7.822 1.00 21.44 H new ATOM 725 N SER B 117 -5.456 0.059 6.423 1.00 73.30 N ATOM 726 CA SER B 117 -6.256 -0.866 5.694 1.00 40.25 C ATOM 727 C SER B 117 -5.463 -2.063 5.187 1.00 5.13 C ATOM 728 O SER B 117 -6.017 -2.966 4.550 1.00 75.52 O ATOM 729 CB SER B 117 -6.850 -0.084 4.562 1.00 14.41 C ATOM 730 OG SER B 117 -5.840 0.654 3.894 1.00 60.10 O ATOM 0 H SER B 117 -4.634 0.387 5.915 1.00 73.30 H new ATOM 0 HA SER B 117 -7.023 -1.297 6.338 1.00 40.25 H new ATOM 0 HB2 SER B 117 -7.340 -0.760 3.861 1.00 14.41 H new ATOM 0 HB3 SER B 117 -7.616 0.593 4.940 1.00 14.41 H new ATOM 0 HG SER B 117 -6.083 0.761 2.951 1.00 60.10 H new ATOM 736 N GLY B 118 -4.188 -2.063 5.450 1.00 60.53 N ATOM 737 CA GLY B 118 -3.353 -3.144 5.032 1.00 14.51 C ATOM 738 C GLY B 118 -1.963 -2.961 5.539 1.00 63.32 C ATOM 739 O GLY B 118 -1.606 -1.857 5.968 1.00 73.24 O ATOM 0 H GLY B 118 -3.705 -1.320 5.955 1.00 60.53 H new ATOM 0 HA2 GLY B 118 -3.759 -4.087 5.399 1.00 14.51 H new ATOM 0 HA3 GLY B 118 -3.344 -3.204 3.944 1.00 14.51 H new ATOM 743 N VAL B 119 -1.186 -4.015 5.519 1.00 41.03 N ATOM 744 CA VAL B 119 0.205 -3.974 5.931 1.00 70.21 C ATOM 745 C VAL B 119 1.049 -4.873 5.072 1.00 3.12 C ATOM 746 O VAL B 119 0.596 -5.931 4.612 1.00 2.23 O ATOM 747 CB VAL B 119 0.451 -4.336 7.439 1.00 64.31 C ATOM 748 CG1 VAL B 119 -0.029 -3.246 8.363 1.00 10.20 C ATOM 749 CG2 VAL B 119 -0.204 -5.656 7.806 1.00 33.52 C ATOM 0 H VAL B 119 -1.499 -4.937 5.214 1.00 41.03 H new ATOM 0 HA VAL B 119 0.497 -2.932 5.803 1.00 70.21 H new ATOM 0 HB VAL B 119 1.529 -4.436 7.565 1.00 64.31 H new ATOM 0 HG11 VAL B 119 0.160 -3.536 9.397 1.00 10.20 H new ATOM 0 HG12 VAL B 119 0.504 -2.321 8.142 1.00 10.20 H new ATOM 0 HG13 VAL B 119 -1.098 -3.092 8.219 1.00 10.20 H new ATOM 0 HG21 VAL B 119 -0.014 -5.877 8.856 1.00 33.52 H new ATOM 0 HG22 VAL B 119 -1.279 -5.588 7.638 1.00 33.52 H new ATOM 0 HG23 VAL B 119 0.210 -6.452 7.187 1.00 33.52 H new ATOM 759 N CYS B 120 2.240 -4.456 4.849 1.00 5.51 N ATOM 760 CA CYS B 120 3.202 -5.213 4.116 1.00 22.45 C ATOM 761 C CYS B 120 4.560 -5.015 4.714 1.00 42.13 C ATOM 762 O CYS B 120 5.014 -3.894 4.884 1.00 75.33 O ATOM 763 CB CYS B 120 3.184 -4.876 2.600 1.00 62.33 C ATOM 764 SG CYS B 120 3.181 -3.113 2.156 1.00 42.51 S ATOM 0 H CYS B 120 2.588 -3.555 5.177 1.00 5.51 H new ATOM 0 HA CYS B 120 2.937 -6.268 4.191 1.00 22.45 H new ATOM 0 HB2 CYS B 120 4.054 -5.342 2.137 1.00 62.33 H new ATOM 0 HB3 CYS B 120 2.302 -5.340 2.159 1.00 62.33 H new ATOM 769 N GLU B 121 5.199 -6.081 5.074 1.00 33.41 N ATOM 770 CA GLU B 121 6.501 -5.971 5.620 1.00 74.11 C ATOM 771 C GLU B 121 7.476 -6.242 4.541 1.00 51.04 C ATOM 772 O GLU B 121 7.484 -7.314 3.929 1.00 62.42 O ATOM 773 CB GLU B 121 6.678 -6.847 6.872 1.00 72.41 C ATOM 774 CG GLU B 121 8.065 -6.775 7.540 1.00 31.14 C ATOM 775 CD GLU B 121 9.100 -7.728 6.969 1.00 64.11 C ATOM 776 OE1 GLU B 121 9.765 -7.404 5.982 1.00 1.53 O ATOM 777 OE2 GLU B 121 9.276 -8.822 7.544 1.00 34.13 O ATOM 0 H GLU B 121 4.837 -7.032 4.998 1.00 33.41 H new ATOM 0 HA GLU B 121 6.678 -4.960 5.987 1.00 74.11 H new ATOM 0 HB2 GLU B 121 5.925 -6.559 7.606 1.00 72.41 H new ATOM 0 HB3 GLU B 121 6.478 -7.883 6.600 1.00 72.41 H new ATOM 0 HG2 GLU B 121 8.442 -5.756 7.451 1.00 31.14 H new ATOM 0 HG3 GLU B 121 7.951 -6.981 8.604 1.00 31.14 H new ATOM 784 N ILE B 122 8.265 -5.260 4.285 1.00 1.52 N ATOM 785 CA ILE B 122 9.170 -5.269 3.189 1.00 41.33 C ATOM 786 C ILE B 122 10.542 -4.936 3.707 1.00 31.34 C ATOM 787 O ILE B 122 10.735 -3.903 4.338 1.00 23.42 O ATOM 788 CB ILE B 122 8.740 -4.218 2.139 1.00 71.25 C ATOM 789 CG1 ILE B 122 7.258 -4.417 1.782 1.00 11.35 C ATOM 790 CG2 ILE B 122 9.615 -4.324 0.901 1.00 62.12 C ATOM 791 CD1 ILE B 122 6.711 -3.367 0.883 1.00 50.24 C ATOM 0 H ILE B 122 8.301 -4.408 4.844 1.00 1.52 H new ATOM 0 HA ILE B 122 9.173 -6.251 2.716 1.00 41.33 H new ATOM 0 HB ILE B 122 8.865 -3.219 2.557 1.00 71.25 H new ATOM 0 HG12 ILE B 122 7.136 -5.390 1.305 1.00 11.35 H new ATOM 0 HG13 ILE B 122 6.672 -4.437 2.701 1.00 11.35 H new ATOM 0 HG21 ILE B 122 9.302 -3.579 0.169 1.00 62.12 H new ATOM 0 HG22 ILE B 122 10.655 -4.149 1.175 1.00 62.12 H new ATOM 0 HG23 ILE B 122 9.516 -5.320 0.470 1.00 62.12 H new ATOM 0 HD11 ILE B 122 5.661 -3.576 0.676 1.00 50.24 H new ATOM 0 HD12 ILE B 122 6.799 -2.393 1.365 1.00 50.24 H new ATOM 0 HD13 ILE B 122 7.271 -3.361 -0.052 1.00 50.24 H new ATOM 803 N SER B 123 11.474 -5.821 3.455 1.00 4.44 N ATOM 804 CA SER B 123 12.884 -5.723 3.898 1.00 50.42 C ATOM 805 C SER B 123 13.013 -5.485 5.433 1.00 61.33 C ATOM 806 O SER B 123 13.988 -4.893 5.911 1.00 32.15 O ATOM 807 CB SER B 123 13.644 -4.631 3.075 1.00 33.21 C ATOM 808 OG SER B 123 13.028 -3.344 3.167 1.00 21.32 O ATOM 0 H SER B 123 11.287 -6.668 2.918 1.00 4.44 H new ATOM 0 HA SER B 123 13.355 -6.686 3.702 1.00 50.42 H new ATOM 0 HB2 SER B 123 14.672 -4.564 3.431 1.00 33.21 H new ATOM 0 HB3 SER B 123 13.688 -4.935 2.029 1.00 33.21 H new ATOM 0 HG SER B 123 12.350 -3.356 3.875 1.00 21.32 H new ATOM 814 N GLY B 124 12.066 -6.021 6.199 1.00 71.34 N ATOM 815 CA GLY B 124 12.096 -5.870 7.643 1.00 62.20 C ATOM 816 C GLY B 124 11.434 -4.586 8.099 1.00 1.32 C ATOM 817 O GLY B 124 11.337 -4.313 9.298 1.00 11.54 O ATOM 0 H GLY B 124 11.276 -6.559 5.843 1.00 71.34 H new ATOM 0 HA2 GLY B 124 11.594 -6.720 8.106 1.00 62.20 H new ATOM 0 HA3 GLY B 124 13.130 -5.885 7.987 1.00 62.20 H new ATOM 821 N ARG B 125 10.967 -3.812 7.158 1.00 72.45 N ATOM 822 CA ARG B 125 10.354 -2.544 7.431 1.00 2.13 C ATOM 823 C ARG B 125 8.853 -2.693 7.213 1.00 40.21 C ATOM 824 O ARG B 125 8.433 -3.326 6.241 1.00 4.52 O ATOM 825 CB ARG B 125 10.943 -1.514 6.471 1.00 53.42 C ATOM 826 CG ARG B 125 10.650 -0.088 6.822 1.00 22.42 C ATOM 827 CD ARG B 125 11.322 0.857 5.848 1.00 20.53 C ATOM 828 NE ARG B 125 11.258 2.232 6.317 1.00 1.05 N ATOM 829 CZ ARG B 125 11.608 3.309 5.617 1.00 60.42 C ATOM 830 NH1 ARG B 125 11.945 3.203 4.333 1.00 55.35 N ATOM 831 NH2 ARG B 125 11.612 4.496 6.212 1.00 70.21 N ATOM 0 H ARG B 125 11.003 -4.049 6.167 1.00 72.45 H new ATOM 0 HA ARG B 125 10.537 -2.218 8.455 1.00 2.13 H new ATOM 0 HB2 ARG B 125 12.024 -1.649 6.434 1.00 53.42 H new ATOM 0 HB3 ARG B 125 10.562 -1.712 5.469 1.00 53.42 H new ATOM 0 HG2 ARG B 125 9.573 0.079 6.813 1.00 22.42 H new ATOM 0 HG3 ARG B 125 10.996 0.120 7.834 1.00 22.42 H new ATOM 0 HD2 ARG B 125 12.363 0.564 5.714 1.00 20.53 H new ATOM 0 HD3 ARG B 125 10.841 0.780 4.873 1.00 20.53 H new ATOM 0 HE ARG B 125 10.915 2.385 7.265 1.00 1.05 H new ATOM 0 HH11 ARG B 125 11.936 2.291 3.877 1.00 55.35 H new ATOM 0 HH12 ARG B 125 12.212 4.034 3.805 1.00 55.35 H new ATOM 0 HH21 ARG B 125 11.349 4.575 7.194 1.00 70.21 H new ATOM 0 HH22 ARG B 125 11.878 5.329 5.687 1.00 70.21 H new ATOM 845 N LEU B 126 8.048 -2.144 8.096 1.00 74.30 N ATOM 846 CA LEU B 126 6.627 -2.337 7.986 1.00 33.14 C ATOM 847 C LEU B 126 5.982 -1.192 7.238 1.00 74.42 C ATOM 848 O LEU B 126 6.105 -0.025 7.620 1.00 62.31 O ATOM 849 CB LEU B 126 5.959 -2.462 9.351 1.00 72.24 C ATOM 850 CG LEU B 126 4.960 -3.622 9.514 1.00 14.34 C ATOM 851 CD1 LEU B 126 3.972 -3.720 8.366 1.00 43.33 C ATOM 852 CD2 LEU B 126 5.673 -4.929 9.762 1.00 4.02 C ATOM 0 H LEU B 126 8.350 -1.571 8.884 1.00 74.30 H new ATOM 0 HA LEU B 126 6.485 -3.268 7.437 1.00 33.14 H new ATOM 0 HB2 LEU B 126 6.738 -2.572 10.105 1.00 72.24 H new ATOM 0 HB3 LEU B 126 5.438 -1.529 9.565 1.00 72.24 H new ATOM 0 HG LEU B 126 4.364 -3.398 10.399 1.00 14.34 H new ATOM 0 HD11 LEU B 126 3.295 -4.556 8.539 1.00 43.33 H new ATOM 0 HD12 LEU B 126 3.398 -2.796 8.300 1.00 43.33 H new ATOM 0 HD13 LEU B 126 4.513 -3.878 7.433 1.00 43.33 H new ATOM 0 HD21 LEU B 126 4.940 -5.728 9.873 1.00 4.02 H new ATOM 0 HD22 LEU B 126 6.328 -5.152 8.920 1.00 4.02 H new ATOM 0 HD23 LEU B 126 6.267 -4.852 10.673 1.00 4.02 H new ATOM 864 N TYR B 127 5.310 -1.534 6.198 1.00 40.44 N ATOM 865 CA TYR B 127 4.562 -0.620 5.420 1.00 64.53 C ATOM 866 C TYR B 127 3.079 -0.791 5.685 1.00 15.20 C ATOM 867 O TYR B 127 2.498 -1.825 5.400 1.00 44.03 O ATOM 868 CB TYR B 127 4.913 -0.772 3.935 1.00 5.22 C ATOM 869 CG TYR B 127 6.241 -0.149 3.567 1.00 34.10 C ATOM 870 CD1 TYR B 127 6.302 1.180 3.182 1.00 30.24 C ATOM 871 CD2 TYR B 127 7.431 -0.872 3.616 1.00 72.21 C ATOM 872 CE1 TYR B 127 7.496 1.777 2.854 1.00 75.55 C ATOM 873 CE2 TYR B 127 8.640 -0.275 3.283 1.00 3.54 C ATOM 874 CZ TYR B 127 8.662 1.053 2.904 1.00 51.44 C ATOM 875 OH TYR B 127 9.859 1.667 2.585 1.00 74.42 O ATOM 0 H TYR B 127 5.266 -2.494 5.855 1.00 40.44 H new ATOM 0 HA TYR B 127 4.823 0.398 5.709 1.00 64.53 H new ATOM 0 HB2 TYR B 127 4.934 -1.832 3.680 1.00 5.22 H new ATOM 0 HB3 TYR B 127 4.126 -0.315 3.334 1.00 5.22 H new ATOM 0 HD1 TYR B 127 5.392 1.760 3.139 1.00 30.24 H new ATOM 0 HD2 TYR B 127 7.413 -1.909 3.917 1.00 72.21 H new ATOM 0 HE1 TYR B 127 7.517 2.815 2.557 1.00 75.55 H new ATOM 0 HE2 TYR B 127 9.556 -0.845 3.320 1.00 3.54 H new ATOM 0 HH TYR B 127 10.591 1.021 2.670 1.00 74.42 H new ATOM 885 N ARG B 128 2.500 0.207 6.287 1.00 61.31 N ATOM 886 CA ARG B 128 1.080 0.241 6.562 1.00 32.02 C ATOM 887 C ARG B 128 0.401 0.993 5.469 1.00 42.01 C ATOM 888 O ARG B 128 0.933 1.977 4.963 1.00 44.54 O ATOM 889 CB ARG B 128 0.801 0.929 7.893 1.00 33.14 C ATOM 890 CG ARG B 128 1.157 0.131 9.109 1.00 1.54 C ATOM 891 CD ARG B 128 1.197 1.011 10.333 1.00 52.24 C ATOM 892 NE ARG B 128 1.522 0.265 11.557 1.00 15.33 N ATOM 893 CZ ARG B 128 2.695 0.328 12.205 1.00 71.41 C ATOM 894 NH1 ARG B 128 3.747 0.865 11.610 1.00 31.25 N ATOM 895 NH2 ARG B 128 2.823 -0.212 13.410 1.00 24.21 N ATOM 0 H ARG B 128 3.002 1.035 6.608 1.00 61.31 H new ATOM 0 HA ARG B 128 0.704 -0.781 6.617 1.00 32.02 H new ATOM 0 HB2 ARG B 128 1.352 1.869 7.921 1.00 33.14 H new ATOM 0 HB3 ARG B 128 -0.259 1.179 7.939 1.00 33.14 H new ATOM 0 HG2 ARG B 128 0.428 -0.667 9.252 1.00 1.54 H new ATOM 0 HG3 ARG B 128 2.127 -0.345 8.966 1.00 1.54 H new ATOM 0 HD2 ARG B 128 1.936 1.799 10.185 1.00 52.24 H new ATOM 0 HD3 ARG B 128 0.230 1.500 10.456 1.00 52.24 H new ATOM 0 HE ARG B 128 0.802 -0.346 11.942 1.00 15.33 H new ATOM 0 HH11 ARG B 128 3.665 1.230 10.661 1.00 31.25 H new ATOM 0 HH12 ARG B 128 4.640 0.914 12.100 1.00 31.25 H new ATOM 0 HH21 ARG B 128 2.028 -0.677 13.847 1.00 24.21 H new ATOM 0 HH22 ARG B 128 3.717 -0.162 13.899 1.00 24.21 H new ATOM 909 N LEU B 129 -0.741 0.565 5.108 1.00 44.40 N ATOM 910 CA LEU B 129 -1.450 1.200 4.060 1.00 11.53 C ATOM 911 C LEU B 129 -2.568 2.009 4.637 1.00 40.21 C ATOM 912 O LEU B 129 -3.372 1.499 5.404 1.00 3.20 O ATOM 913 CB LEU B 129 -1.990 0.152 3.086 1.00 31.52 C ATOM 914 CG LEU B 129 -0.941 -0.808 2.514 1.00 24.32 C ATOM 915 CD1 LEU B 129 -1.546 -1.764 1.517 1.00 53.11 C ATOM 916 CD2 LEU B 129 0.204 -0.053 1.895 1.00 73.21 C ATOM 0 H LEU B 129 -1.217 -0.235 5.526 1.00 44.40 H new ATOM 0 HA LEU B 129 -0.779 1.863 3.513 1.00 11.53 H new ATOM 0 HB2 LEU B 129 -2.756 -0.433 3.595 1.00 31.52 H new ATOM 0 HB3 LEU B 129 -2.479 0.666 2.258 1.00 31.52 H new ATOM 0 HG LEU B 129 -0.555 -1.396 3.346 1.00 24.32 H new ATOM 0 HD11 LEU B 129 -0.771 -2.428 1.134 1.00 53.11 H new ATOM 0 HD12 LEU B 129 -2.322 -2.354 2.004 1.00 53.11 H new ATOM 0 HD13 LEU B 129 -1.982 -1.201 0.692 1.00 53.11 H new ATOM 0 HD21 LEU B 129 0.933 -0.759 1.497 1.00 73.21 H new ATOM 0 HD22 LEU B 129 -0.170 0.576 1.087 1.00 73.21 H new ATOM 0 HD23 LEU B 129 0.679 0.572 2.651 1.00 73.21 H new ATOM 928 N CYS B 130 -2.571 3.271 4.326 1.00 52.43 N ATOM 929 CA CYS B 130 -3.645 4.153 4.715 1.00 12.45 C ATOM 930 C CYS B 130 -4.358 4.509 3.461 1.00 20.40 C ATOM 931 O CYS B 130 -3.703 4.852 2.463 1.00 12.33 O ATOM 932 CB CYS B 130 -3.096 5.413 5.395 1.00 53.55 C ATOM 933 SG CYS B 130 -2.056 5.043 6.831 1.00 71.20 S ATOM 0 H CYS B 130 -1.829 3.725 3.794 1.00 52.43 H new ATOM 0 HA CYS B 130 -4.311 3.672 5.432 1.00 12.45 H new ATOM 0 HB2 CYS B 130 -2.517 5.987 4.672 1.00 53.55 H new ATOM 0 HB3 CYS B 130 -3.929 6.043 5.708 1.00 53.55 H new ATOM 938 N CYS B 131 -5.646 4.412 3.447 1.00 10.03 N ATOM 939 CA CYS B 131 -6.324 4.650 2.227 1.00 75.34 C ATOM 940 C CYS B 131 -7.620 5.385 2.438 1.00 51.31 C ATOM 941 O CYS B 131 -8.291 5.228 3.462 1.00 73.13 O ATOM 942 CB CYS B 131 -6.554 3.339 1.494 1.00 73.21 C ATOM 943 SG CYS B 131 -7.061 3.540 -0.231 1.00 33.22 S ATOM 0 H CYS B 131 -6.234 4.176 4.247 1.00 10.03 H new ATOM 0 HA CYS B 131 -5.693 5.292 1.612 1.00 75.34 H new ATOM 0 HB2 CYS B 131 -5.637 2.751 1.526 1.00 73.21 H new ATOM 0 HB3 CYS B 131 -7.318 2.768 2.022 1.00 73.21 H new ATOM 948 N ARG B 132 -7.953 6.172 1.468 1.00 41.11 N ATOM 949 CA ARG B 132 -9.119 6.974 1.452 1.00 10.13 C ATOM 950 C ARG B 132 -9.832 6.750 0.111 1.00 61.44 C ATOM 951 O ARG B 132 -9.294 7.144 -0.939 1.00 37.81 O ATOM 952 CB ARG B 132 -8.741 8.462 1.720 1.00 74.51 C ATOM 953 CG ARG B 132 -7.773 9.066 0.710 1.00 73.14 C ATOM 954 CD ARG B 132 -7.264 10.432 1.137 1.00 53.04 C ATOM 955 NE ARG B 132 -8.338 11.411 1.354 1.00 40.25 N ATOM 956 CZ ARG B 132 -8.157 12.635 1.872 1.00 4.24 C ATOM 957 NH1 ARG B 132 -6.935 13.057 2.183 1.00 5.24 N ATOM 958 NH2 ARG B 132 -9.195 13.428 2.071 1.00 21.51 N ATOM 959 OXT ARG B 132 -10.920 6.153 0.103 1.00 37.81 O ATOM 0 H ARG B 132 -7.387 6.274 0.626 1.00 41.11 H new ATOM 0 HA ARG B 132 -9.812 6.695 2.246 1.00 10.13 H new ATOM 0 HB2 ARG B 132 -9.653 9.058 1.729 1.00 74.51 H new ATOM 0 HB3 ARG B 132 -8.301 8.537 2.714 1.00 74.51 H new ATOM 0 HG2 ARG B 132 -6.927 8.392 0.575 1.00 73.14 H new ATOM 0 HG3 ARG B 132 -8.269 9.153 -0.257 1.00 73.14 H new ATOM 0 HD2 ARG B 132 -6.687 10.326 2.056 1.00 53.04 H new ATOM 0 HD3 ARG B 132 -6.583 10.813 0.376 1.00 53.04 H new ATOM 0 HE ARG B 132 -9.286 11.141 1.093 1.00 40.25 H new ATOM 0 HH11 ARG B 132 -6.131 12.449 2.028 1.00 5.24 H new ATOM 0 HH12 ARG B 132 -6.802 13.989 2.577 1.00 5.24 H new ATOM 0 HH21 ARG B 132 -10.134 13.109 1.831 1.00 21.51 H new ATOM 0 HH22 ARG B 132 -9.058 14.359 2.465 1.00 21.51 H new