USER MOD reduce.3.24.130724 H: found=0, std=0, add=478, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 466 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 9 CYS SG : rot 118:sc= 1.32 USER MOD Set 1.2: B 12 CYS SG : rot -54:sc= 0.858 USER MOD Set 1.3: B 28 CYS SG : rot 111:sc= -0.976! USER MOD Set 1.4: B 29 CYS SG : rot -13:sc= -8.45! USER MOD Set 2.1: A 9 CYS SG : rot 60:sc= -0.147 USER MOD Set 2.2: A 12 CYS SG : rot -53:sc= 0.815 USER MOD Set 2.3: A 28 CYS SG : rot -114:sc= 0.4 USER MOD Set 2.4: A 29 CYS SG : rot 58:sc= 0.0267 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 GLN : amide:sc= -5.53! C(o=-5.5!,f=-5.9!) USER MOD Single : A 17 LYS NZ :NH3+ -110:sc= -2.35 (180deg=-3.98!) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 MET CE :methyl 175:sc= -3.4! (180deg=-3.52!) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 GLN : amide:sc= -1.74! K(o=-1.7!,f=-0.74) USER MOD Single : B 7 TYR OH : rot 180:sc= 0 USER MOD Single : B 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 14 GLN : amide:sc= -1.98 K(o=-2,f=-2.9!) USER MOD Single : B 17 LYS NZ :NH3+ 152:sc= 0 (180deg=-0.019) USER MOD Single : B 25 THR OG1 : rot 180:sc= 0 USER MOD Single : B 33 MET CE :methyl -104:sc= -16.5! (180deg=-24.3!) USER MOD Single : B 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 36 GLN : amide:sc= -2.2! K(o=-2.2!,f=-1.2) USER MOD ----------------------------------------------------------------- ATOM 25 N GLU A 3 3.706 5.605 -1.710 1.00 32.04 N ATOM 26 CA GLU A 3 3.963 6.142 -3.035 1.00 71.01 C ATOM 27 C GLU A 3 5.329 5.673 -3.542 1.00 3.24 C ATOM 28 O GLU A 3 6.343 5.864 -2.871 1.00 53.34 O ATOM 29 CB GLU A 3 3.873 7.669 -3.035 1.00 53.23 C ATOM 30 CG GLU A 3 4.313 8.245 -4.383 1.00 22.42 C ATOM 31 CD GLU A 3 4.393 9.771 -4.327 1.00 12.12 C ATOM 32 OE1 GLU A 3 4.418 10.352 -3.231 1.00 72.55 O ATOM 33 OE2 GLU A 3 4.430 10.358 -5.475 1.00 43.33 O ATOM 0 HA GLU A 3 3.197 5.766 -3.713 1.00 71.01 H new ATOM 0 HB2 GLU A 3 2.849 7.976 -2.821 1.00 53.23 H new ATOM 0 HB3 GLU A 3 4.500 8.074 -2.241 1.00 53.23 H new ATOM 0 HG2 GLU A 3 5.285 7.836 -4.657 1.00 22.42 H new ATOM 0 HG3 GLU A 3 3.610 7.942 -5.159 1.00 22.42 H new ATOM 40 N GLY A 4 5.312 5.070 -4.721 1.00 11.31 N ATOM 41 CA GLY A 4 6.537 4.573 -5.325 1.00 42.02 C ATOM 42 C GLY A 4 6.633 3.052 -5.196 1.00 63.34 C ATOM 43 O GLY A 4 7.724 2.487 -5.264 1.00 44.10 O ATOM 0 H GLY A 4 4.470 4.914 -5.275 1.00 11.31 H new ATOM 0 HA2 GLY A 4 6.568 4.855 -6.377 1.00 42.02 H new ATOM 0 HA3 GLY A 4 7.398 5.038 -4.845 1.00 42.02 H new ATOM 47 N ASP A 5 5.478 2.430 -5.012 1.00 54.21 N ATOM 48 CA ASP A 5 5.418 0.985 -4.873 1.00 1.00 C ATOM 49 C ASP A 5 5.108 0.359 -6.234 1.00 60.12 C ATOM 50 O ASP A 5 4.106 0.697 -6.863 1.00 22.45 O ATOM 51 CB ASP A 5 4.314 0.571 -3.898 1.00 71.24 C ATOM 52 CG ASP A 5 4.214 1.425 -2.634 1.00 4.15 C ATOM 53 OD1 ASP A 5 5.139 1.454 -1.808 1.00 4.41 O ATOM 54 OD2 ASP A 5 3.115 2.089 -2.510 1.00 23.35 O ATOM 0 H ASP A 5 4.575 2.901 -4.956 1.00 54.21 H new ATOM 0 HA ASP A 5 6.380 0.642 -4.494 1.00 1.00 H new ATOM 0 HB2 ASP A 5 3.357 0.607 -4.419 1.00 71.24 H new ATOM 0 HB3 ASP A 5 4.479 -0.466 -3.606 1.00 71.24 H new ATOM 59 N VAL A 6 5.985 -0.544 -6.648 1.00 63.25 N ATOM 60 CA VAL A 6 5.816 -1.221 -7.923 1.00 3.04 C ATOM 61 C VAL A 6 5.121 -2.564 -7.694 1.00 51.01 C ATOM 62 O VAL A 6 5.455 -3.289 -6.758 1.00 21.25 O ATOM 63 CB VAL A 6 7.170 -1.360 -8.624 1.00 35.15 C ATOM 64 CG1 VAL A 6 7.101 -2.397 -9.747 1.00 71.12 C ATOM 65 CG2 VAL A 6 7.655 -0.009 -9.153 1.00 31.42 C ATOM 0 H VAL A 6 6.814 -0.823 -6.124 1.00 63.25 H new ATOM 0 HA VAL A 6 5.180 -0.635 -8.586 1.00 3.04 H new ATOM 0 HB VAL A 6 7.894 -1.710 -7.889 1.00 35.15 H new ATOM 0 HG11 VAL A 6 8.075 -2.477 -10.229 1.00 71.12 H new ATOM 0 HG12 VAL A 6 6.821 -3.365 -9.332 1.00 71.12 H new ATOM 0 HG13 VAL A 6 6.357 -2.089 -10.482 1.00 71.12 H new ATOM 0 HG21 VAL A 6 8.619 -0.136 -9.646 1.00 31.42 H new ATOM 0 HG22 VAL A 6 6.931 0.383 -9.867 1.00 31.42 H new ATOM 0 HG23 VAL A 6 7.762 0.690 -8.323 1.00 31.42 H new ATOM 75 N TYR A 7 4.166 -2.855 -8.565 1.00 71.33 N ATOM 76 CA TYR A 7 3.420 -4.099 -8.470 1.00 2.32 C ATOM 77 C TYR A 7 3.449 -4.859 -9.797 1.00 35.54 C ATOM 78 O TYR A 7 3.516 -4.249 -10.864 1.00 73.31 O ATOM 79 CB TYR A 7 1.977 -3.701 -8.153 1.00 74.53 C ATOM 80 CG TYR A 7 1.680 -3.573 -6.658 1.00 54.04 C ATOM 81 CD1 TYR A 7 2.319 -2.607 -5.909 1.00 31.23 C ATOM 82 CD2 TYR A 7 0.771 -4.422 -6.059 1.00 61.45 C ATOM 83 CE1 TYR A 7 2.040 -2.486 -4.501 1.00 21.43 C ATOM 84 CE2 TYR A 7 0.491 -4.301 -4.653 1.00 23.42 C ATOM 85 CZ TYR A 7 1.139 -3.339 -3.943 1.00 24.30 C ATOM 86 OH TYR A 7 0.875 -3.225 -2.614 1.00 1.04 O ATOM 0 H TYR A 7 3.891 -2.251 -9.340 1.00 71.33 H new ATOM 0 HA TYR A 7 3.851 -4.749 -7.708 1.00 2.32 H new ATOM 0 HB2 TYR A 7 1.758 -2.750 -8.639 1.00 74.53 H new ATOM 0 HB3 TYR A 7 1.304 -4.442 -8.584 1.00 74.53 H new ATOM 0 HD1 TYR A 7 3.028 -1.941 -6.378 1.00 31.23 H new ATOM 0 HD2 TYR A 7 0.270 -5.177 -6.646 1.00 61.45 H new ATOM 0 HE1 TYR A 7 2.535 -1.736 -3.902 1.00 21.43 H new ATOM 0 HE2 TYR A 7 -0.218 -4.959 -4.172 1.00 23.42 H new ATOM 0 HH TYR A 7 0.212 -3.898 -2.353 1.00 1.04 H new ATOM 96 N LYS A 8 3.396 -6.178 -9.688 1.00 64.41 N ATOM 97 CA LYS A 8 3.416 -7.027 -10.867 1.00 63.52 C ATOM 98 C LYS A 8 2.337 -8.103 -10.732 1.00 72.44 C ATOM 99 O LYS A 8 1.908 -8.424 -9.624 1.00 44.44 O ATOM 100 CB LYS A 8 4.820 -7.591 -11.099 1.00 41.53 C ATOM 101 CG LYS A 8 4.844 -8.519 -12.315 1.00 22.42 C ATOM 102 CD LYS A 8 6.277 -8.917 -12.671 1.00 70.53 C ATOM 103 CE LYS A 8 6.297 -9.907 -13.839 1.00 64.30 C ATOM 104 NZ LYS A 8 7.634 -10.528 -13.969 1.00 70.45 N ATOM 0 H LYS A 8 3.339 -6.680 -8.802 1.00 64.41 H new ATOM 0 HA LYS A 8 3.180 -6.446 -11.759 1.00 63.52 H new ATOM 0 HB2 LYS A 8 5.525 -6.773 -11.248 1.00 41.53 H new ATOM 0 HB3 LYS A 8 5.147 -8.137 -10.214 1.00 41.53 H new ATOM 0 HG2 LYS A 8 4.255 -9.413 -12.107 1.00 22.42 H new ATOM 0 HG3 LYS A 8 4.379 -8.022 -13.166 1.00 22.42 H new ATOM 0 HD2 LYS A 8 6.851 -8.028 -12.933 1.00 70.53 H new ATOM 0 HD3 LYS A 8 6.761 -9.364 -11.802 1.00 70.53 H new ATOM 0 HE2 LYS A 8 5.544 -10.680 -13.682 1.00 64.30 H new ATOM 0 HE3 LYS A 8 6.037 -9.393 -14.764 1.00 64.30 H new ATOM 0 HZ1 LYS A 8 7.630 -11.197 -14.766 1.00 70.45 H new ATOM 0 HZ2 LYS A 8 8.345 -9.789 -14.141 1.00 70.45 H new ATOM 0 HZ3 LYS A 8 7.868 -11.036 -13.092 1.00 70.45 H new ATOM 117 N CYS A 9 1.928 -8.633 -11.877 1.00 1.03 N ATOM 118 CA CYS A 9 0.906 -9.666 -11.901 1.00 3.25 C ATOM 119 C CYS A 9 1.598 -11.021 -12.059 1.00 43.25 C ATOM 120 O CYS A 9 2.434 -11.196 -12.945 1.00 74.21 O ATOM 121 CB CYS A 9 -0.124 -9.418 -13.004 1.00 41.24 C ATOM 122 SG CYS A 9 -1.525 -10.598 -13.027 1.00 5.21 S ATOM 0 H CYS A 9 2.286 -8.366 -12.794 1.00 1.03 H new ATOM 0 HA CYS A 9 0.348 -9.651 -10.965 1.00 3.25 H new ATOM 0 HB2 CYS A 9 -0.519 -8.408 -12.892 1.00 41.24 H new ATOM 0 HB3 CYS A 9 0.381 -9.457 -13.969 1.00 41.24 H new ATOM 0 HG CYS A 9 -2.163 -10.536 -11.896 1.00 5.21 H new ATOM 127 N GLU A 10 1.225 -11.946 -11.188 1.00 34.25 N ATOM 128 CA GLU A 10 1.799 -13.280 -11.219 1.00 71.41 C ATOM 129 C GLU A 10 0.984 -14.187 -12.145 1.00 12.34 C ATOM 130 O GLU A 10 0.806 -15.370 -11.861 1.00 62.11 O ATOM 131 CB GLU A 10 1.889 -13.873 -9.812 1.00 73.11 C ATOM 132 CG GLU A 10 2.963 -13.162 -8.985 1.00 34.42 C ATOM 133 CD GLU A 10 4.344 -13.328 -9.623 1.00 52.40 C ATOM 134 OE1 GLU A 10 4.943 -14.409 -9.531 1.00 65.15 O ATOM 135 OE2 GLU A 10 4.791 -12.282 -10.232 1.00 52.20 O ATOM 0 H GLU A 10 0.531 -11.798 -10.455 1.00 34.25 H new ATOM 0 HA GLU A 10 2.813 -13.208 -11.612 1.00 71.41 H new ATOM 0 HB2 GLU A 10 0.924 -13.785 -9.314 1.00 73.11 H new ATOM 0 HB3 GLU A 10 2.119 -14.937 -9.876 1.00 73.11 H new ATOM 0 HG2 GLU A 10 2.721 -12.102 -8.902 1.00 34.42 H new ATOM 0 HG3 GLU A 10 2.975 -13.566 -7.973 1.00 34.42 H new ATOM 142 N LEU A 11 0.510 -13.595 -13.232 1.00 64.41 N ATOM 143 CA LEU A 11 -0.282 -14.335 -14.201 1.00 24.23 C ATOM 144 C LEU A 11 0.097 -13.883 -15.613 1.00 32.51 C ATOM 145 O LEU A 11 0.846 -14.569 -16.307 1.00 45.42 O ATOM 146 CB LEU A 11 -1.773 -14.197 -13.890 1.00 52.22 C ATOM 147 CG LEU A 11 -2.282 -14.984 -12.681 1.00 0.30 C ATOM 148 CD1 LEU A 11 -3.785 -14.777 -12.485 1.00 54.12 C ATOM 149 CD2 LEU A 11 -1.918 -16.466 -12.797 1.00 50.45 C ATOM 0 H LEU A 11 0.659 -12.613 -13.463 1.00 64.41 H new ATOM 0 HA LEU A 11 -0.064 -15.401 -14.138 1.00 24.23 H new ATOM 0 HB2 LEU A 11 -1.994 -13.142 -13.731 1.00 52.22 H new ATOM 0 HB3 LEU A 11 -2.338 -14.512 -14.768 1.00 52.22 H new ATOM 0 HG LEU A 11 -1.785 -14.600 -11.790 1.00 0.30 H new ATOM 0 HD11 LEU A 11 -4.121 -15.347 -11.619 1.00 54.12 H new ATOM 0 HD12 LEU A 11 -3.988 -13.718 -12.323 1.00 54.12 H new ATOM 0 HD13 LEU A 11 -4.318 -15.117 -13.373 1.00 54.12 H new ATOM 0 HD21 LEU A 11 -2.292 -17.002 -11.925 1.00 50.45 H new ATOM 0 HD22 LEU A 11 -2.368 -16.882 -13.698 1.00 50.45 H new ATOM 0 HD23 LEU A 11 -0.834 -16.571 -12.851 1.00 50.45 H new ATOM 161 N CYS A 12 -0.439 -12.734 -15.996 1.00 34.22 N ATOM 162 CA CYS A 12 -0.167 -12.184 -17.313 1.00 11.05 C ATOM 163 C CYS A 12 1.303 -11.760 -17.362 1.00 34.52 C ATOM 164 O CYS A 12 2.011 -12.075 -18.317 1.00 23.22 O ATOM 165 CB CYS A 12 -1.107 -11.023 -17.646 1.00 40.21 C ATOM 166 SG CYS A 12 -1.071 -9.639 -16.450 1.00 13.22 S ATOM 0 H CYS A 12 -1.060 -12.169 -15.418 1.00 34.22 H new ATOM 0 HA CYS A 12 -0.351 -12.944 -18.073 1.00 11.05 H new ATOM 0 HB2 CYS A 12 -0.851 -10.638 -18.633 1.00 40.21 H new ATOM 0 HB3 CYS A 12 -2.126 -11.405 -17.707 1.00 40.21 H new ATOM 0 HG CYS A 12 -1.267 -10.098 -15.250 1.00 13.22 H new ATOM 171 N GLY A 13 1.717 -11.053 -16.321 1.00 74.23 N ATOM 172 CA GLY A 13 3.089 -10.583 -16.234 1.00 60.23 C ATOM 173 C GLY A 13 3.169 -9.074 -16.477 1.00 74.43 C ATOM 174 O GLY A 13 4.109 -8.592 -17.106 1.00 24.35 O ATOM 0 H GLY A 13 1.126 -10.794 -15.531 1.00 74.23 H new ATOM 0 HA2 GLY A 13 3.496 -10.819 -15.251 1.00 60.23 H new ATOM 0 HA3 GLY A 13 3.703 -11.106 -16.967 1.00 60.23 H new ATOM 178 N GLN A 14 2.169 -8.372 -15.965 1.00 51.34 N ATOM 179 CA GLN A 14 2.114 -6.927 -16.119 1.00 72.54 C ATOM 180 C GLN A 14 2.754 -6.241 -14.911 1.00 32.04 C ATOM 181 O GLN A 14 2.595 -6.695 -13.779 1.00 21.42 O ATOM 182 CB GLN A 14 0.674 -6.452 -16.322 1.00 34.15 C ATOM 183 CG GLN A 14 0.567 -4.936 -16.144 1.00 73.33 C ATOM 184 CD GLN A 14 -0.371 -4.327 -17.188 1.00 75.04 C ATOM 185 OE1 GLN A 14 0.041 -3.631 -18.101 1.00 32.32 O ATOM 186 NE2 GLN A 14 -1.654 -4.627 -17.003 1.00 34.22 N ATOM 0 H GLN A 14 1.391 -8.776 -15.444 1.00 51.34 H new ATOM 0 HA GLN A 14 2.680 -6.653 -17.009 1.00 72.54 H new ATOM 0 HB2 GLN A 14 0.333 -6.730 -17.319 1.00 34.15 H new ATOM 0 HB3 GLN A 14 0.018 -6.953 -15.610 1.00 34.15 H new ATOM 0 HG2 GLN A 14 0.200 -4.709 -15.143 1.00 73.33 H new ATOM 0 HG3 GLN A 14 1.556 -4.485 -16.231 1.00 73.33 H new ATOM 0 HE21 GLN A 14 -1.932 -5.216 -16.218 1.00 34.22 H new ATOM 0 HE22 GLN A 14 -2.360 -4.268 -17.647 1.00 34.22 H new ATOM 195 N VAL A 15 3.461 -5.157 -15.192 1.00 55.00 N ATOM 196 CA VAL A 15 4.125 -4.403 -14.143 1.00 2.25 C ATOM 197 C VAL A 15 3.646 -2.951 -14.183 1.00 14.25 C ATOM 198 O VAL A 15 3.571 -2.347 -15.252 1.00 2.44 O ATOM 199 CB VAL A 15 5.642 -4.536 -14.282 1.00 43.10 C ATOM 200 CG1 VAL A 15 6.365 -3.760 -13.179 1.00 43.23 C ATOM 201 CG2 VAL A 15 6.066 -6.006 -14.286 1.00 4.13 C ATOM 0 H VAL A 15 3.589 -4.782 -16.132 1.00 55.00 H new ATOM 0 HA VAL A 15 3.866 -4.804 -13.163 1.00 2.25 H new ATOM 0 HB VAL A 15 5.929 -4.102 -15.240 1.00 43.10 H new ATOM 0 HG11 VAL A 15 7.442 -3.872 -13.302 1.00 43.23 H new ATOM 0 HG12 VAL A 15 6.100 -2.705 -13.243 1.00 43.23 H new ATOM 0 HG13 VAL A 15 6.068 -4.150 -12.205 1.00 43.23 H new ATOM 0 HG21 VAL A 15 7.149 -6.072 -14.386 1.00 4.13 H new ATOM 0 HG22 VAL A 15 5.759 -6.476 -13.352 1.00 4.13 H new ATOM 0 HG23 VAL A 15 5.593 -6.519 -15.123 1.00 4.13 H new ATOM 211 N VAL A 16 3.333 -2.431 -13.004 1.00 70.21 N ATOM 212 CA VAL A 16 2.863 -1.061 -12.892 1.00 53.03 C ATOM 213 C VAL A 16 3.485 -0.413 -11.653 1.00 53.32 C ATOM 214 O VAL A 16 4.004 -1.107 -10.780 1.00 51.51 O ATOM 215 CB VAL A 16 1.333 -1.032 -12.876 1.00 51.12 C ATOM 216 CG1 VAL A 16 0.764 -1.393 -14.250 1.00 30.20 C ATOM 217 CG2 VAL A 16 0.778 -1.958 -11.793 1.00 34.14 C ATOM 0 H VAL A 16 3.396 -2.934 -12.119 1.00 70.21 H new ATOM 0 HA VAL A 16 3.177 -0.478 -13.758 1.00 53.03 H new ATOM 0 HB VAL A 16 1.020 -0.015 -12.640 1.00 51.12 H new ATOM 0 HG11 VAL A 16 -0.325 -1.365 -14.212 1.00 30.20 H new ATOM 0 HG12 VAL A 16 1.119 -0.677 -14.991 1.00 30.20 H new ATOM 0 HG13 VAL A 16 1.092 -2.395 -14.528 1.00 30.20 H new ATOM 0 HG21 VAL A 16 -0.311 -1.918 -11.803 1.00 34.14 H new ATOM 0 HG22 VAL A 16 1.106 -2.980 -11.985 1.00 34.14 H new ATOM 0 HG23 VAL A 16 1.143 -1.637 -10.818 1.00 34.14 H new ATOM 227 N LYS A 17 3.412 0.910 -11.617 1.00 21.33 N ATOM 228 CA LYS A 17 3.962 1.658 -10.500 1.00 0.53 C ATOM 229 C LYS A 17 2.826 2.361 -9.754 1.00 41.32 C ATOM 230 O LYS A 17 1.807 2.705 -10.350 1.00 51.33 O ATOM 231 CB LYS A 17 5.062 2.607 -10.981 1.00 33.24 C ATOM 232 CG LYS A 17 5.691 3.357 -9.805 1.00 22.11 C ATOM 233 CD LYS A 17 6.155 4.752 -10.229 1.00 71.10 C ATOM 234 CE LYS A 17 4.973 5.721 -10.313 1.00 22.02 C ATOM 235 NZ LYS A 17 4.513 5.858 -11.712 1.00 4.10 N ATOM 0 H LYS A 17 2.981 1.482 -12.343 1.00 21.33 H new ATOM 0 HA LYS A 17 4.442 0.985 -9.790 1.00 0.53 H new ATOM 0 HB2 LYS A 17 5.830 2.042 -11.509 1.00 33.24 H new ATOM 0 HB3 LYS A 17 4.646 3.321 -11.692 1.00 33.24 H new ATOM 0 HG2 LYS A 17 4.967 3.441 -8.994 1.00 22.11 H new ATOM 0 HG3 LYS A 17 6.538 2.790 -9.419 1.00 22.11 H new ATOM 0 HD2 LYS A 17 6.888 5.128 -9.515 1.00 71.10 H new ATOM 0 HD3 LYS A 17 6.653 4.695 -11.197 1.00 71.10 H new ATOM 0 HE2 LYS A 17 4.155 5.361 -9.689 1.00 22.02 H new ATOM 0 HE3 LYS A 17 5.266 6.696 -9.923 1.00 22.02 H new ATOM 0 HZ1 LYS A 17 4.752 6.807 -12.065 1.00 4.10 H new ATOM 0 HZ2 LYS A 17 4.981 5.141 -12.303 1.00 4.10 H new ATOM 0 HZ3 LYS A 17 3.483 5.722 -11.754 1.00 4.10 H new ATOM 248 N VAL A 18 3.040 2.555 -8.461 1.00 62.40 N ATOM 249 CA VAL A 18 2.046 3.211 -7.628 1.00 22.15 C ATOM 250 C VAL A 18 2.402 4.692 -7.489 1.00 15.14 C ATOM 251 O VAL A 18 3.058 5.089 -6.528 1.00 2.54 O ATOM 252 CB VAL A 18 1.937 2.494 -6.281 1.00 3.00 C ATOM 253 CG1 VAL A 18 1.155 3.337 -5.273 1.00 13.31 C ATOM 254 CG2 VAL A 18 1.305 1.110 -6.446 1.00 55.22 C ATOM 0 H VAL A 18 3.887 2.269 -7.970 1.00 62.40 H new ATOM 0 HA VAL A 18 1.061 3.155 -8.092 1.00 22.15 H new ATOM 0 HB VAL A 18 2.946 2.357 -5.892 1.00 3.00 H new ATOM 0 HG11 VAL A 18 1.092 2.804 -4.324 1.00 13.31 H new ATOM 0 HG12 VAL A 18 1.664 4.289 -5.122 1.00 13.31 H new ATOM 0 HG13 VAL A 18 0.150 3.520 -5.654 1.00 13.31 H new ATOM 0 HG21 VAL A 18 1.239 0.622 -5.474 1.00 55.22 H new ATOM 0 HG22 VAL A 18 0.305 1.214 -6.868 1.00 55.22 H new ATOM 0 HG23 VAL A 18 1.920 0.507 -7.114 1.00 55.22 H new ATOM 264 N LEU A 19 1.953 5.469 -8.463 1.00 53.51 N ATOM 265 CA LEU A 19 2.214 6.899 -8.462 1.00 43.04 C ATOM 266 C LEU A 19 1.472 7.548 -7.292 1.00 63.34 C ATOM 267 O LEU A 19 2.019 8.412 -6.609 1.00 42.12 O ATOM 268 CB LEU A 19 1.870 7.508 -9.823 1.00 11.35 C ATOM 269 CG LEU A 19 2.441 8.901 -10.098 1.00 14.54 C ATOM 270 CD1 LEU A 19 1.959 9.907 -9.050 1.00 72.02 C ATOM 271 CD2 LEU A 19 3.967 8.860 -10.194 1.00 74.42 C ATOM 0 H LEU A 19 1.410 5.136 -9.259 1.00 53.51 H new ATOM 0 HA LEU A 19 3.276 7.092 -8.312 1.00 43.04 H new ATOM 0 HB2 LEU A 19 2.224 6.832 -10.601 1.00 11.35 H new ATOM 0 HB3 LEU A 19 0.785 7.558 -9.913 1.00 11.35 H new ATOM 0 HG LEU A 19 2.068 9.238 -11.065 1.00 14.54 H new ATOM 0 HD11 LEU A 19 2.379 10.889 -9.268 1.00 72.02 H new ATOM 0 HD12 LEU A 19 0.871 9.964 -9.074 1.00 72.02 H new ATOM 0 HD13 LEU A 19 2.284 9.585 -8.060 1.00 72.02 H new ATOM 0 HD21 LEU A 19 4.346 9.863 -10.390 1.00 74.42 H new ATOM 0 HD22 LEU A 19 4.381 8.492 -9.255 1.00 74.42 H new ATOM 0 HD23 LEU A 19 4.263 8.195 -11.006 1.00 74.42 H new ATOM 283 N GLU A 20 0.239 7.106 -7.098 1.00 34.25 N ATOM 284 CA GLU A 20 -0.584 7.633 -6.022 1.00 62.01 C ATOM 285 C GLU A 20 -1.345 6.500 -5.330 1.00 64.25 C ATOM 286 O GLU A 20 -2.278 5.936 -5.900 1.00 5.52 O ATOM 287 CB GLU A 20 -1.547 8.702 -6.542 1.00 52.43 C ATOM 288 CG GLU A 20 -2.696 8.930 -5.557 1.00 0.40 C ATOM 289 CD GLU A 20 -2.184 9.533 -4.247 1.00 43.41 C ATOM 290 OE1 GLU A 20 -1.813 8.791 -3.326 1.00 70.04 O ATOM 291 OE2 GLU A 20 -2.178 10.823 -4.206 1.00 32.31 O ATOM 0 H GLU A 20 -0.211 6.389 -7.667 1.00 34.25 H new ATOM 0 HA GLU A 20 0.070 8.105 -5.289 1.00 62.01 H new ATOM 0 HB2 GLU A 20 -1.008 9.636 -6.700 1.00 52.43 H new ATOM 0 HB3 GLU A 20 -1.947 8.397 -7.509 1.00 52.43 H new ATOM 0 HG2 GLU A 20 -3.435 9.595 -6.003 1.00 0.40 H new ATOM 0 HG3 GLU A 20 -3.199 7.984 -5.354 1.00 0.40 H new ATOM 298 N GLU A 21 -0.915 6.198 -4.114 1.00 15.35 N ATOM 299 CA GLU A 21 -1.544 5.143 -3.339 1.00 21.24 C ATOM 300 C GLU A 21 -3.046 5.405 -3.204 1.00 61.21 C ATOM 301 O GLU A 21 -3.484 6.553 -3.241 1.00 52.42 O ATOM 302 CB GLU A 21 -0.886 5.005 -1.964 1.00 24.10 C ATOM 303 CG GLU A 21 -1.134 6.249 -1.110 1.00 54.11 C ATOM 304 CD GLU A 21 -0.921 5.947 0.374 1.00 4.31 C ATOM 305 OE1 GLU A 21 -0.276 4.945 0.716 1.00 25.33 O ATOM 306 OE2 GLU A 21 -1.450 6.798 1.186 1.00 13.41 O ATOM 0 H GLU A 21 -0.138 6.666 -3.646 1.00 15.35 H new ATOM 0 HA GLU A 21 -1.406 4.200 -3.868 1.00 21.24 H new ATOM 0 HB2 GLU A 21 -1.280 4.126 -1.455 1.00 24.10 H new ATOM 0 HB3 GLU A 21 0.186 4.850 -2.084 1.00 24.10 H new ATOM 0 HG2 GLU A 21 -0.462 7.048 -1.422 1.00 54.11 H new ATOM 0 HG3 GLU A 21 -2.151 6.607 -1.270 1.00 54.11 H new ATOM 313 N GLY A 22 -3.791 4.321 -3.050 1.00 14.10 N ATOM 314 CA GLY A 22 -5.235 4.419 -2.909 1.00 5.24 C ATOM 315 C GLY A 22 -5.736 3.531 -1.768 1.00 71.13 C ATOM 316 O GLY A 22 -4.943 3.030 -0.973 1.00 33.01 O ATOM 0 H GLY A 22 -3.423 3.370 -3.020 1.00 14.10 H new ATOM 0 HA2 GLY A 22 -5.516 5.455 -2.719 1.00 5.24 H new ATOM 0 HA3 GLY A 22 -5.716 4.125 -3.842 1.00 5.24 H new ATOM 320 N GLY A 23 -7.050 3.364 -1.726 1.00 20.34 N ATOM 321 CA GLY A 23 -7.666 2.545 -0.696 1.00 71.24 C ATOM 322 C GLY A 23 -7.904 1.119 -1.199 1.00 22.54 C ATOM 323 O GLY A 23 -7.580 0.152 -0.509 1.00 54.33 O ATOM 0 H GLY A 23 -7.704 3.781 -2.388 1.00 20.34 H new ATOM 0 HA2 GLY A 23 -7.026 2.521 0.186 1.00 71.24 H new ATOM 0 HA3 GLY A 23 -8.613 2.990 -0.391 1.00 71.24 H new ATOM 327 N GLY A 24 -8.466 1.033 -2.395 1.00 70.32 N ATOM 328 CA GLY A 24 -8.751 -0.258 -2.998 1.00 5.12 C ATOM 329 C GLY A 24 -7.457 -0.993 -3.355 1.00 4.10 C ATOM 330 O GLY A 24 -6.368 -0.432 -3.241 1.00 63.22 O ATOM 0 H GLY A 24 -8.732 1.837 -2.964 1.00 70.32 H new ATOM 0 HA2 GLY A 24 -9.339 -0.864 -2.309 1.00 5.12 H new ATOM 0 HA3 GLY A 24 -9.354 -0.119 -3.895 1.00 5.12 H new ATOM 334 N THR A 25 -7.619 -2.238 -3.779 1.00 53.34 N ATOM 335 CA THR A 25 -6.477 -3.055 -4.153 1.00 32.52 C ATOM 336 C THR A 25 -6.434 -3.248 -5.670 1.00 74.03 C ATOM 337 O THR A 25 -7.475 -3.278 -6.326 1.00 44.34 O ATOM 338 CB THR A 25 -6.563 -4.370 -3.376 1.00 20.11 C ATOM 339 OG1 THR A 25 -6.065 -4.042 -2.082 1.00 70.34 O ATOM 340 CG2 THR A 25 -5.582 -5.423 -3.897 1.00 4.25 C ATOM 0 H THR A 25 -8.523 -2.701 -3.872 1.00 53.34 H new ATOM 0 HA THR A 25 -5.538 -2.567 -3.892 1.00 32.52 H new ATOM 0 HB THR A 25 -7.579 -4.760 -3.434 1.00 20.11 H new ATOM 0 HG1 THR A 25 -6.087 -4.838 -1.511 1.00 70.34 H new ATOM 0 HG21 THR A 25 -5.684 -6.337 -3.311 1.00 4.25 H new ATOM 0 HG22 THR A 25 -5.800 -5.637 -4.943 1.00 4.25 H new ATOM 0 HG23 THR A 25 -4.563 -5.047 -3.808 1.00 4.25 H new ATOM 348 N LEU A 26 -5.220 -3.374 -6.184 1.00 60.22 N ATOM 349 CA LEU A 26 -5.026 -3.563 -7.612 1.00 52.05 C ATOM 350 C LEU A 26 -5.225 -5.040 -7.958 1.00 75.45 C ATOM 351 O LEU A 26 -4.451 -5.892 -7.527 1.00 4.05 O ATOM 352 CB LEU A 26 -3.670 -3.006 -8.048 1.00 35.00 C ATOM 353 CG LEU A 26 -3.264 -1.668 -7.428 1.00 23.11 C ATOM 354 CD1 LEU A 26 -1.785 -1.370 -7.686 1.00 61.42 C ATOM 355 CD2 LEU A 26 -4.170 -0.538 -7.919 1.00 14.31 C ATOM 0 H LEU A 26 -4.360 -3.349 -5.637 1.00 60.22 H new ATOM 0 HA LEU A 26 -5.770 -3.000 -8.175 1.00 52.05 H new ATOM 0 HB2 LEU A 26 -2.903 -3.742 -7.808 1.00 35.00 H new ATOM 0 HB3 LEU A 26 -3.677 -2.894 -9.132 1.00 35.00 H new ATOM 0 HG LEU A 26 -3.395 -1.739 -6.348 1.00 23.11 H new ATOM 0 HD11 LEU A 26 -1.523 -0.413 -7.235 1.00 61.42 H new ATOM 0 HD12 LEU A 26 -1.173 -2.158 -7.247 1.00 61.42 H new ATOM 0 HD13 LEU A 26 -1.605 -1.326 -8.760 1.00 61.42 H new ATOM 0 HD21 LEU A 26 -3.859 0.402 -7.463 1.00 14.31 H new ATOM 0 HD22 LEU A 26 -4.095 -0.457 -9.003 1.00 14.31 H new ATOM 0 HD23 LEU A 26 -5.202 -0.752 -7.641 1.00 14.31 H new ATOM 367 N VAL A 27 -6.268 -5.298 -8.734 1.00 42.12 N ATOM 368 CA VAL A 27 -6.577 -6.657 -9.143 1.00 71.23 C ATOM 369 C VAL A 27 -6.236 -6.830 -10.625 1.00 62.24 C ATOM 370 O VAL A 27 -6.431 -5.914 -11.421 1.00 52.30 O ATOM 371 CB VAL A 27 -8.039 -6.980 -8.825 1.00 41.22 C ATOM 372 CG1 VAL A 27 -8.498 -8.236 -9.568 1.00 24.45 C ATOM 373 CG2 VAL A 27 -8.252 -7.124 -7.317 1.00 71.45 C ATOM 0 H VAL A 27 -6.909 -4.589 -9.090 1.00 42.12 H new ATOM 0 HA VAL A 27 -5.971 -7.370 -8.584 1.00 71.23 H new ATOM 0 HB VAL A 27 -8.650 -6.146 -9.171 1.00 41.22 H new ATOM 0 HG11 VAL A 27 -9.540 -8.443 -9.324 1.00 24.45 H new ATOM 0 HG12 VAL A 27 -8.401 -8.079 -10.642 1.00 24.45 H new ATOM 0 HG13 VAL A 27 -7.880 -9.082 -9.268 1.00 24.45 H new ATOM 0 HG21 VAL A 27 -9.299 -7.353 -7.118 1.00 71.45 H new ATOM 0 HG22 VAL A 27 -7.625 -7.930 -6.936 1.00 71.45 H new ATOM 0 HG23 VAL A 27 -7.984 -6.191 -6.821 1.00 71.45 H new ATOM 383 N CYS A 28 -5.733 -8.012 -10.950 1.00 42.32 N ATOM 384 CA CYS A 28 -5.363 -8.316 -12.321 1.00 65.23 C ATOM 385 C CYS A 28 -5.543 -9.819 -12.546 1.00 14.11 C ATOM 386 O CYS A 28 -5.082 -10.630 -11.745 1.00 43.23 O ATOM 387 CB CYS A 28 -3.936 -7.860 -12.637 1.00 73.12 C ATOM 388 SG CYS A 28 -3.512 -7.847 -14.417 1.00 62.35 S ATOM 0 H CYS A 28 -5.573 -8.770 -10.287 1.00 42.32 H new ATOM 0 HA CYS A 28 -6.010 -7.767 -13.004 1.00 65.23 H new ATOM 0 HB2 CYS A 28 -3.793 -6.856 -12.236 1.00 73.12 H new ATOM 0 HB3 CYS A 28 -3.237 -8.514 -12.116 1.00 73.12 H new ATOM 0 HG CYS A 28 -2.589 -8.732 -14.650 1.00 62.35 H new ATOM 393 N CYS A 29 -6.218 -10.145 -13.639 1.00 44.21 N ATOM 394 CA CYS A 29 -6.466 -11.536 -13.978 1.00 50.45 C ATOM 395 C CYS A 29 -7.200 -12.193 -12.807 1.00 65.01 C ATOM 396 O CYS A 29 -6.757 -13.217 -12.290 1.00 24.24 O ATOM 397 CB CYS A 29 -5.171 -12.273 -14.327 1.00 13.41 C ATOM 398 SG CYS A 29 -4.203 -11.521 -15.686 1.00 20.30 S ATOM 0 H CYS A 29 -6.601 -9.470 -14.301 1.00 44.21 H new ATOM 0 HA CYS A 29 -7.089 -11.590 -14.871 1.00 50.45 H new ATOM 0 HB2 CYS A 29 -4.545 -12.320 -13.436 1.00 13.41 H new ATOM 0 HB3 CYS A 29 -5.416 -13.300 -14.599 1.00 13.41 H new ATOM 0 HG CYS A 29 -3.912 -10.291 -15.383 1.00 20.30 H new ATOM 403 N GLY A 30 -8.307 -11.576 -12.423 1.00 53.23 N ATOM 404 CA GLY A 30 -9.106 -12.088 -11.323 1.00 35.11 C ATOM 405 C GLY A 30 -8.225 -12.437 -10.122 1.00 23.05 C ATOM 406 O GLY A 30 -8.598 -13.265 -9.293 1.00 14.44 O ATOM 0 H GLY A 30 -8.670 -10.726 -12.854 1.00 53.23 H new ATOM 0 HA2 GLY A 30 -9.848 -11.345 -11.031 1.00 35.11 H new ATOM 0 HA3 GLY A 30 -9.653 -12.974 -11.647 1.00 35.11 H new ATOM 410 N GLU A 31 -7.071 -11.787 -10.067 1.00 13.14 N ATOM 411 CA GLU A 31 -6.135 -12.017 -8.980 1.00 64.33 C ATOM 412 C GLU A 31 -5.770 -10.694 -8.304 1.00 60.32 C ATOM 413 O GLU A 31 -6.210 -9.631 -8.735 1.00 13.42 O ATOM 414 CB GLU A 31 -4.882 -12.741 -9.481 1.00 41.10 C ATOM 415 CG GLU A 31 -4.861 -14.194 -9.004 1.00 73.10 C ATOM 416 CD GLU A 31 -3.993 -14.349 -7.753 1.00 51.42 C ATOM 417 OE1 GLU A 31 -2.798 -14.020 -7.784 1.00 34.33 O ATOM 418 OE2 GLU A 31 -4.602 -14.830 -6.723 1.00 53.42 O ATOM 0 H GLU A 31 -6.764 -11.102 -10.757 1.00 13.14 H new ATOM 0 HA GLU A 31 -6.616 -12.659 -8.242 1.00 64.33 H new ATOM 0 HB2 GLU A 31 -4.852 -12.712 -10.570 1.00 41.10 H new ATOM 0 HB3 GLU A 31 -3.991 -12.224 -9.123 1.00 41.10 H new ATOM 0 HG2 GLU A 31 -5.877 -14.524 -8.789 1.00 73.10 H new ATOM 0 HG3 GLU A 31 -4.479 -14.835 -9.798 1.00 73.10 H new ATOM 425 N ASP A 32 -4.968 -10.804 -7.255 1.00 12.34 N ATOM 426 CA ASP A 32 -4.539 -9.630 -6.515 1.00 0.54 C ATOM 427 C ASP A 32 -3.074 -9.334 -6.840 1.00 34.13 C ATOM 428 O ASP A 32 -2.178 -10.048 -6.391 1.00 71.44 O ATOM 429 CB ASP A 32 -4.651 -9.858 -5.006 1.00 31.55 C ATOM 430 CG ASP A 32 -4.019 -11.156 -4.499 1.00 55.30 C ATOM 431 OD1 ASP A 32 -3.693 -12.057 -5.287 1.00 34.43 O ATOM 432 OD2 ASP A 32 -3.862 -11.224 -3.221 1.00 1.10 O ATOM 0 H ASP A 32 -4.604 -11.688 -6.900 1.00 12.34 H new ATOM 0 HA ASP A 32 -5.181 -8.798 -6.803 1.00 0.54 H new ATOM 0 HB2 ASP A 32 -4.183 -9.019 -4.491 1.00 31.55 H new ATOM 0 HB3 ASP A 32 -5.706 -9.853 -4.730 1.00 31.55 H new ATOM 437 N MET A 33 -2.875 -8.280 -7.617 1.00 5.41 N ATOM 438 CA MET A 33 -1.533 -7.880 -8.008 1.00 72.41 C ATOM 439 C MET A 33 -0.570 -7.960 -6.821 1.00 52.13 C ATOM 440 O MET A 33 -0.959 -7.704 -5.683 1.00 34.04 O ATOM 441 CB MET A 33 -1.563 -6.449 -8.546 1.00 40.25 C ATOM 442 CG MET A 33 -1.902 -6.431 -10.038 1.00 64.52 C ATOM 443 SD MET A 33 -2.871 -4.984 -10.427 1.00 74.10 S ATOM 444 CE MET A 33 -1.635 -3.716 -10.211 1.00 10.41 C ATOM 0 H MET A 33 -3.620 -7.690 -7.987 1.00 5.41 H new ATOM 0 HA MET A 33 -1.182 -8.561 -8.783 1.00 72.41 H new ATOM 0 HB2 MET A 33 -2.300 -5.865 -7.995 1.00 40.25 H new ATOM 0 HB3 MET A 33 -0.595 -5.975 -8.384 1.00 40.25 H new ATOM 0 HG2 MET A 33 -0.985 -6.434 -10.628 1.00 64.52 H new ATOM 0 HG3 MET A 33 -2.455 -7.332 -10.304 1.00 64.52 H new ATOM 0 HE1 MET A 33 -2.049 -2.751 -10.502 1.00 10.41 H new ATOM 0 HE2 MET A 33 -1.330 -3.680 -9.165 1.00 10.41 H new ATOM 0 HE3 MET A 33 -0.770 -3.942 -10.834 1.00 10.41 H new ATOM 454 N VAL A 34 0.668 -8.316 -7.129 1.00 42.14 N ATOM 455 CA VAL A 34 1.690 -8.432 -6.102 1.00 71.23 C ATOM 456 C VAL A 34 2.563 -7.176 -6.113 1.00 70.14 C ATOM 457 O VAL A 34 2.557 -6.420 -7.084 1.00 2.44 O ATOM 458 CB VAL A 34 2.492 -9.720 -6.306 1.00 41.11 C ATOM 459 CG1 VAL A 34 3.273 -10.084 -5.042 1.00 1.20 C ATOM 460 CG2 VAL A 34 1.581 -10.871 -6.738 1.00 2.44 C ATOM 0 H VAL A 34 0.987 -8.528 -8.074 1.00 42.14 H new ATOM 0 HA VAL A 34 1.234 -8.501 -5.115 1.00 71.23 H new ATOM 0 HB VAL A 34 3.211 -9.544 -7.106 1.00 41.11 H new ATOM 0 HG11 VAL A 34 3.834 -11.003 -5.213 1.00 1.20 H new ATOM 0 HG12 VAL A 34 3.964 -9.277 -4.796 1.00 1.20 H new ATOM 0 HG13 VAL A 34 2.578 -10.232 -4.215 1.00 1.20 H new ATOM 0 HG21 VAL A 34 2.176 -11.774 -6.876 1.00 2.44 H new ATOM 0 HG22 VAL A 34 0.828 -11.047 -5.970 1.00 2.44 H new ATOM 0 HG23 VAL A 34 1.089 -10.614 -7.676 1.00 2.44 H new ATOM 470 N LYS A 35 3.294 -6.993 -5.023 1.00 42.22 N ATOM 471 CA LYS A 35 4.170 -5.841 -4.895 1.00 43.24 C ATOM 472 C LYS A 35 5.626 -6.311 -4.897 1.00 44.32 C ATOM 473 O LYS A 35 5.971 -7.278 -4.221 1.00 22.51 O ATOM 474 CB LYS A 35 3.793 -5.015 -3.664 1.00 0.01 C ATOM 475 CG LYS A 35 4.461 -5.570 -2.404 1.00 50.15 C ATOM 476 CD LYS A 35 5.755 -4.815 -2.092 1.00 35.34 C ATOM 477 CE LYS A 35 5.464 -3.531 -1.313 1.00 3.24 C ATOM 478 NZ LYS A 35 5.979 -3.636 0.071 1.00 14.24 N ATOM 0 H LYS A 35 3.298 -7.623 -4.221 1.00 42.22 H new ATOM 0 HA LYS A 35 4.048 -5.173 -5.748 1.00 43.24 H new ATOM 0 HB2 LYS A 35 4.093 -3.978 -3.812 1.00 0.01 H new ATOM 0 HB3 LYS A 35 2.710 -5.018 -3.537 1.00 0.01 H new ATOM 0 HG2 LYS A 35 3.776 -5.490 -1.560 1.00 50.15 H new ATOM 0 HG3 LYS A 35 4.678 -6.630 -2.539 1.00 50.15 H new ATOM 0 HD2 LYS A 35 6.422 -5.453 -1.513 1.00 35.34 H new ATOM 0 HD3 LYS A 35 6.272 -4.573 -3.020 1.00 35.34 H new ATOM 0 HE2 LYS A 35 5.926 -2.681 -1.816 1.00 3.24 H new ATOM 0 HE3 LYS A 35 4.390 -3.345 -1.295 1.00 3.24 H new ATOM 0 HZ1 LYS A 35 5.773 -2.756 0.586 1.00 14.24 H new ATOM 0 HZ2 LYS A 35 5.519 -4.435 0.553 1.00 14.24 H new ATOM 0 HZ3 LYS A 35 7.007 -3.791 0.048 1.00 14.24 H new ATOM 491 N GLN A 36 6.442 -5.604 -5.667 1.00 20.05 N ATOM 492 CA GLN A 36 7.853 -5.938 -5.765 1.00 52.34 C ATOM 493 C GLN A 36 8.589 -5.514 -4.493 1.00 32.01 C ATOM 494 O GLN A 36 9.720 -5.036 -4.556 1.00 3.50 O ATOM 495 CB GLN A 36 8.482 -5.294 -7.003 1.00 2.23 C ATOM 496 CG GLN A 36 7.575 -5.453 -8.225 1.00 2.34 C ATOM 497 CD GLN A 36 7.619 -6.887 -8.756 1.00 50.53 C ATOM 498 OE1 GLN A 36 8.577 -7.318 -9.376 1.00 1.11 O ATOM 499 NE2 GLN A 36 6.529 -7.598 -8.481 1.00 64.54 N ATOM 0 H GLN A 36 6.153 -4.803 -6.228 1.00 20.05 H new ATOM 0 HA GLN A 36 7.945 -7.019 -5.870 1.00 52.34 H new ATOM 0 HB2 GLN A 36 8.662 -4.236 -6.815 1.00 2.23 H new ATOM 0 HB3 GLN A 36 9.451 -5.752 -7.203 1.00 2.23 H new ATOM 0 HG2 GLN A 36 6.551 -5.191 -7.959 1.00 2.34 H new ATOM 0 HG3 GLN A 36 7.888 -4.762 -9.007 1.00 2.34 H new ATOM 0 HE21 GLN A 36 5.763 -7.175 -7.957 1.00 64.54 H new ATOM 0 HE22 GLN A 36 6.459 -8.566 -8.794 1.00 64.54 H new ATOM 548 N GLY B 4 4.246 2.694 -20.932 1.00 1.41 N ATOM 549 CA GLY B 4 4.540 4.067 -20.555 1.00 25.41 C ATOM 550 C GLY B 4 3.252 4.874 -20.379 1.00 2.20 C ATOM 551 O GLY B 4 3.274 6.103 -20.430 1.00 61.31 O ATOM 0 HA2 GLY B 4 5.111 4.079 -19.626 1.00 25.41 H new ATOM 0 HA3 GLY B 4 5.164 4.532 -21.318 1.00 25.41 H new ATOM 555 N ASP B 5 2.162 4.151 -20.175 1.00 12.22 N ATOM 556 CA ASP B 5 0.867 4.785 -19.990 1.00 45.22 C ATOM 557 C ASP B 5 0.568 4.898 -18.494 1.00 65.51 C ATOM 558 O ASP B 5 1.014 4.068 -17.704 1.00 61.31 O ATOM 559 CB ASP B 5 -0.248 3.959 -20.635 1.00 25.53 C ATOM 560 CG ASP B 5 -0.556 4.312 -22.090 1.00 53.15 C ATOM 561 OD1 ASP B 5 -0.182 5.491 -22.456 1.00 12.12 O ATOM 562 OD2 ASP B 5 -1.125 3.503 -22.838 1.00 30.11 O ATOM 0 H ASP B 5 2.148 3.132 -20.134 1.00 12.22 H new ATOM 0 HA ASP B 5 0.903 5.769 -20.458 1.00 45.22 H new ATOM 0 HB2 ASP B 5 0.025 2.905 -20.583 1.00 25.53 H new ATOM 0 HB3 ASP B 5 -1.157 4.082 -20.047 1.00 25.53 H new ATOM 567 N VAL B 6 -0.185 5.932 -18.151 1.00 35.44 N ATOM 568 CA VAL B 6 -0.550 6.164 -16.763 1.00 13.44 C ATOM 569 C VAL B 6 -2.066 6.023 -16.607 1.00 64.13 C ATOM 570 O VAL B 6 -2.825 6.476 -17.462 1.00 55.10 O ATOM 571 CB VAL B 6 -0.027 7.527 -16.306 1.00 1.30 C ATOM 572 CG1 VAL B 6 -0.852 8.066 -15.135 1.00 5.43 C ATOM 573 CG2 VAL B 6 1.458 7.450 -15.942 1.00 15.12 C ATOM 0 H VAL B 6 -0.553 6.619 -18.809 1.00 35.44 H new ATOM 0 HA VAL B 6 -0.086 5.419 -16.117 1.00 13.44 H new ATOM 0 HB VAL B 6 -0.132 8.223 -17.138 1.00 1.30 H new ATOM 0 HG11 VAL B 6 -0.459 9.036 -14.829 1.00 5.43 H new ATOM 0 HG12 VAL B 6 -1.892 8.176 -15.443 1.00 5.43 H new ATOM 0 HG13 VAL B 6 -0.793 7.371 -14.298 1.00 5.43 H new ATOM 0 HG21 VAL B 6 1.805 8.432 -15.620 1.00 15.12 H new ATOM 0 HG22 VAL B 6 1.598 6.733 -15.133 1.00 15.12 H new ATOM 0 HG23 VAL B 6 2.030 7.130 -16.813 1.00 15.12 H new ATOM 583 N TYR B 7 -2.460 5.391 -15.511 1.00 54.21 N ATOM 584 CA TYR B 7 -3.871 5.185 -15.233 1.00 21.20 C ATOM 585 C TYR B 7 -4.244 5.734 -13.854 1.00 72.52 C ATOM 586 O TYR B 7 -3.475 5.607 -12.903 1.00 44.04 O ATOM 587 CB TYR B 7 -4.085 3.670 -15.242 1.00 22.42 C ATOM 588 CG TYR B 7 -4.420 3.096 -16.620 1.00 5.02 C ATOM 589 CD1 TYR B 7 -3.533 3.251 -17.666 1.00 1.03 C ATOM 590 CD2 TYR B 7 -5.609 2.424 -16.817 1.00 32.12 C ATOM 591 CE1 TYR B 7 -3.849 2.711 -18.963 1.00 31.45 C ATOM 592 CE2 TYR B 7 -5.925 1.884 -18.113 1.00 45.04 C ATOM 593 CZ TYR B 7 -5.029 2.054 -19.123 1.00 52.13 C ATOM 594 OH TYR B 7 -5.327 1.544 -20.348 1.00 13.40 O ATOM 0 H TYR B 7 -1.827 5.015 -14.805 1.00 54.21 H new ATOM 0 HA TYR B 7 -4.487 5.698 -15.971 1.00 21.20 H new ATOM 0 HB2 TYR B 7 -3.184 3.184 -14.867 1.00 22.42 H new ATOM 0 HB3 TYR B 7 -4.891 3.423 -14.551 1.00 22.42 H new ATOM 0 HD1 TYR B 7 -2.602 3.777 -17.512 1.00 1.03 H new ATOM 0 HD2 TYR B 7 -6.303 2.303 -15.998 1.00 32.12 H new ATOM 0 HE1 TYR B 7 -3.164 2.825 -19.790 1.00 31.45 H new ATOM 0 HE2 TYR B 7 -6.852 1.356 -18.280 1.00 45.04 H new ATOM 0 HH TYR B 7 -6.200 1.101 -20.314 1.00 13.40 H new ATOM 604 N LYS B 8 -5.425 6.330 -13.790 1.00 23.20 N ATOM 605 CA LYS B 8 -5.910 6.898 -12.544 1.00 2.24 C ATOM 606 C LYS B 8 -7.378 6.514 -12.350 1.00 32.24 C ATOM 607 O LYS B 8 -8.098 6.291 -13.322 1.00 32.22 O ATOM 608 CB LYS B 8 -5.659 8.407 -12.509 1.00 64.10 C ATOM 609 CG LYS B 8 -6.430 9.064 -11.363 1.00 52.51 C ATOM 610 CD LYS B 8 -6.043 10.538 -11.216 1.00 62.32 C ATOM 611 CE LYS B 8 -6.101 10.976 -9.751 1.00 44.33 C ATOM 612 NZ LYS B 8 -5.967 12.446 -9.645 1.00 42.04 N ATOM 0 H LYS B 8 -6.061 6.432 -14.581 1.00 23.20 H new ATOM 0 HA LYS B 8 -5.359 6.487 -11.698 1.00 2.24 H new ATOM 0 HB2 LYS B 8 -4.593 8.599 -12.392 1.00 64.10 H new ATOM 0 HB3 LYS B 8 -5.961 8.852 -13.457 1.00 64.10 H new ATOM 0 HG2 LYS B 8 -7.501 8.982 -11.547 1.00 52.51 H new ATOM 0 HG3 LYS B 8 -6.225 8.536 -10.432 1.00 52.51 H new ATOM 0 HD2 LYS B 8 -5.038 10.695 -11.607 1.00 62.32 H new ATOM 0 HD3 LYS B 8 -6.716 11.156 -11.811 1.00 62.32 H new ATOM 0 HE2 LYS B 8 -7.044 10.658 -9.307 1.00 44.33 H new ATOM 0 HE3 LYS B 8 -5.304 10.490 -9.188 1.00 44.33 H new ATOM 0 HZ1 LYS B 8 -6.008 12.727 -8.645 1.00 42.04 H new ATOM 0 HZ2 LYS B 8 -5.056 12.742 -10.050 1.00 42.04 H new ATOM 0 HZ3 LYS B 8 -6.742 12.904 -10.165 1.00 42.04 H new ATOM 625 N CYS B 9 -7.778 6.450 -11.088 1.00 74.41 N ATOM 626 CA CYS B 9 -9.148 6.096 -10.755 1.00 43.35 C ATOM 627 C CYS B 9 -9.922 7.386 -10.474 1.00 51.22 C ATOM 628 O CYS B 9 -9.325 8.451 -10.322 1.00 40.53 O ATOM 629 CB CYS B 9 -9.210 5.124 -9.574 1.00 51.45 C ATOM 630 SG CYS B 9 -10.850 4.357 -9.299 1.00 20.43 S ATOM 0 H CYS B 9 -7.178 6.637 -10.285 1.00 74.41 H new ATOM 0 HA CYS B 9 -9.606 5.574 -11.595 1.00 43.35 H new ATOM 0 HB2 CYS B 9 -8.476 4.334 -9.733 1.00 51.45 H new ATOM 0 HB3 CYS B 9 -8.916 5.655 -8.668 1.00 51.45 H new ATOM 0 HG CYS B 9 -10.757 3.069 -9.449 1.00 20.43 H new ATOM 635 N GLU B 10 -11.238 7.247 -10.412 1.00 52.31 N ATOM 636 CA GLU B 10 -12.099 8.388 -10.151 1.00 43.44 C ATOM 637 C GLU B 10 -12.734 8.269 -8.765 1.00 64.02 C ATOM 638 O GLU B 10 -13.388 9.198 -8.295 1.00 73.02 O ATOM 639 CB GLU B 10 -13.171 8.524 -11.235 1.00 4.31 C ATOM 640 CG GLU B 10 -12.639 8.064 -12.594 1.00 41.14 C ATOM 641 CD GLU B 10 -12.984 9.076 -13.689 1.00 44.52 C ATOM 642 OE1 GLU B 10 -12.244 10.133 -13.706 1.00 72.12 O ATOM 643 OE2 GLU B 10 -13.916 8.847 -14.474 1.00 31.33 O ATOM 0 H GLU B 10 -11.729 6.362 -10.538 1.00 52.31 H new ATOM 0 HA GLU B 10 -11.489 9.291 -10.173 1.00 43.44 H new ATOM 0 HB2 GLU B 10 -14.045 7.932 -10.963 1.00 4.31 H new ATOM 0 HB3 GLU B 10 -13.497 9.562 -11.301 1.00 4.31 H new ATOM 0 HG2 GLU B 10 -11.558 7.935 -12.541 1.00 41.14 H new ATOM 0 HG3 GLU B 10 -13.064 7.092 -12.845 1.00 41.14 H new ATOM 650 N LEU B 11 -12.518 7.116 -8.148 1.00 24.01 N ATOM 651 CA LEU B 11 -13.060 6.863 -6.824 1.00 2.21 C ATOM 652 C LEU B 11 -11.925 6.892 -5.798 1.00 30.32 C ATOM 653 O LEU B 11 -11.771 7.868 -5.065 1.00 61.51 O ATOM 654 CB LEU B 11 -13.865 5.562 -6.815 1.00 20.04 C ATOM 655 CG LEU B 11 -14.203 4.972 -8.185 1.00 20.04 C ATOM 656 CD1 LEU B 11 -14.616 3.505 -8.064 1.00 32.52 C ATOM 657 CD2 LEU B 11 -15.268 5.811 -8.895 1.00 63.14 C ATOM 0 H LEU B 11 -11.975 6.347 -8.541 1.00 24.01 H new ATOM 0 HA LEU B 11 -13.763 7.648 -6.543 1.00 2.21 H new ATOM 0 HB2 LEU B 11 -13.307 4.817 -6.248 1.00 20.04 H new ATOM 0 HB3 LEU B 11 -14.797 5.739 -6.278 1.00 20.04 H new ATOM 0 HG LEU B 11 -13.304 5.003 -8.801 1.00 20.04 H new ATOM 0 HD11 LEU B 11 -14.851 3.110 -9.053 1.00 32.52 H new ATOM 0 HD12 LEU B 11 -13.797 2.931 -7.629 1.00 32.52 H new ATOM 0 HD13 LEU B 11 -15.495 3.426 -7.424 1.00 32.52 H new ATOM 0 HD21 LEU B 11 -15.490 5.370 -9.867 1.00 63.14 H new ATOM 0 HD22 LEU B 11 -16.175 5.834 -8.291 1.00 63.14 H new ATOM 0 HD23 LEU B 11 -14.898 6.827 -9.034 1.00 63.14 H new ATOM 669 N CYS B 12 -11.160 5.810 -5.779 1.00 2.42 N ATOM 670 CA CYS B 12 -10.044 5.700 -4.856 1.00 22.13 C ATOM 671 C CYS B 12 -9.052 6.824 -5.163 1.00 74.12 C ATOM 672 O CYS B 12 -8.356 7.303 -4.270 1.00 22.14 O ATOM 673 CB CYS B 12 -9.384 4.321 -4.928 1.00 43.01 C ATOM 674 SG CYS B 12 -8.860 3.809 -6.605 1.00 35.20 S ATOM 0 H CYS B 12 -11.291 5.002 -6.388 1.00 2.42 H new ATOM 0 HA CYS B 12 -10.404 5.805 -3.833 1.00 22.13 H new ATOM 0 HB2 CYS B 12 -8.513 4.316 -4.273 1.00 43.01 H new ATOM 0 HB3 CYS B 12 -10.081 3.579 -4.538 1.00 43.01 H new ATOM 0 HG CYS B 12 -9.871 3.886 -7.418 1.00 35.20 H new ATOM 679 N GLY B 13 -9.021 7.212 -6.429 1.00 51.11 N ATOM 680 CA GLY B 13 -8.127 8.271 -6.865 1.00 64.00 C ATOM 681 C GLY B 13 -6.679 7.777 -6.923 1.00 14.42 C ATOM 682 O GLY B 13 -5.746 8.558 -6.744 1.00 23.34 O ATOM 0 H GLY B 13 -9.601 6.812 -7.167 1.00 51.11 H new ATOM 0 HA2 GLY B 13 -8.433 8.628 -7.848 1.00 64.00 H new ATOM 0 HA3 GLY B 13 -8.199 9.117 -6.182 1.00 64.00 H new ATOM 686 N GLN B 14 -6.539 6.483 -7.173 1.00 3.32 N ATOM 687 CA GLN B 14 -5.220 5.877 -7.256 1.00 34.45 C ATOM 688 C GLN B 14 -4.647 6.043 -8.665 1.00 15.34 C ATOM 689 O GLN B 14 -5.374 5.932 -9.651 1.00 4.43 O ATOM 690 CB GLN B 14 -5.271 4.401 -6.855 1.00 13.11 C ATOM 691 CG GLN B 14 -3.946 3.702 -7.168 1.00 52.02 C ATOM 692 CD GLN B 14 -3.475 2.861 -5.980 1.00 73.33 C ATOM 693 OE1 GLN B 14 -2.399 3.052 -5.437 1.00 54.53 O ATOM 694 NE2 GLN B 14 -4.339 1.920 -5.608 1.00 13.34 N ATOM 0 H GLN B 14 -7.315 5.838 -7.321 1.00 3.32 H new ATOM 0 HA GLN B 14 -4.561 6.389 -6.555 1.00 34.45 H new ATOM 0 HB2 GLN B 14 -5.488 4.317 -5.790 1.00 13.11 H new ATOM 0 HB3 GLN B 14 -6.083 3.904 -7.386 1.00 13.11 H new ATOM 0 HG2 GLN B 14 -4.065 3.065 -8.044 1.00 52.02 H new ATOM 0 HG3 GLN B 14 -3.188 4.445 -7.415 1.00 52.02 H new ATOM 0 HE21 GLN B 14 -5.223 1.814 -6.106 1.00 13.34 H new ATOM 0 HE22 GLN B 14 -4.117 1.305 -4.825 1.00 13.34 H new ATOM 703 N VAL B 15 -3.350 6.307 -8.713 1.00 4.21 N ATOM 704 CA VAL B 15 -2.671 6.491 -9.984 1.00 61.13 C ATOM 705 C VAL B 15 -1.469 5.546 -10.057 1.00 12.34 C ATOM 706 O VAL B 15 -0.671 5.479 -9.123 1.00 40.12 O ATOM 707 CB VAL B 15 -2.288 7.960 -10.166 1.00 4.31 C ATOM 708 CG1 VAL B 15 -1.653 8.196 -11.538 1.00 42.31 C ATOM 709 CG2 VAL B 15 -3.498 8.872 -9.957 1.00 12.43 C ATOM 0 H VAL B 15 -2.751 6.398 -7.892 1.00 4.21 H new ATOM 0 HA VAL B 15 -3.335 6.238 -10.811 1.00 61.13 H new ATOM 0 HB VAL B 15 -1.546 8.209 -9.407 1.00 4.31 H new ATOM 0 HG11 VAL B 15 -1.390 9.249 -11.641 1.00 42.31 H new ATOM 0 HG12 VAL B 15 -0.754 7.587 -11.633 1.00 42.31 H new ATOM 0 HG13 VAL B 15 -2.362 7.921 -12.319 1.00 42.31 H new ATOM 0 HG21 VAL B 15 -3.198 9.911 -10.092 1.00 12.43 H new ATOM 0 HG22 VAL B 15 -4.273 8.621 -10.682 1.00 12.43 H new ATOM 0 HG23 VAL B 15 -3.887 8.735 -8.948 1.00 12.43 H new ATOM 719 N VAL B 16 -1.379 4.839 -11.174 1.00 1.12 N ATOM 720 CA VAL B 16 -0.288 3.902 -11.379 1.00 72.51 C ATOM 721 C VAL B 16 0.214 4.019 -12.820 1.00 23.30 C ATOM 722 O VAL B 16 -0.470 4.576 -13.676 1.00 73.12 O ATOM 723 CB VAL B 16 -0.740 2.486 -11.017 1.00 51.02 C ATOM 724 CG1 VAL B 16 -1.065 2.378 -9.526 1.00 42.34 C ATOM 725 CG2 VAL B 16 -1.935 2.057 -11.871 1.00 21.21 C ATOM 0 H VAL B 16 -2.043 4.896 -11.946 1.00 1.12 H new ATOM 0 HA VAL B 16 0.549 4.140 -10.722 1.00 72.51 H new ATOM 0 HB VAL B 16 0.085 1.807 -11.230 1.00 51.02 H new ATOM 0 HG11 VAL B 16 -1.384 1.361 -9.296 1.00 42.34 H new ATOM 0 HG12 VAL B 16 -0.178 2.621 -8.942 1.00 42.34 H new ATOM 0 HG13 VAL B 16 -1.866 3.074 -9.277 1.00 42.34 H new ATOM 0 HG21 VAL B 16 -2.236 1.047 -11.594 1.00 21.21 H new ATOM 0 HG22 VAL B 16 -2.766 2.742 -11.704 1.00 21.21 H new ATOM 0 HG23 VAL B 16 -1.655 2.076 -12.924 1.00 21.21 H new ATOM 735 N LYS B 17 1.407 3.485 -13.042 1.00 54.51 N ATOM 736 CA LYS B 17 2.008 3.523 -14.364 1.00 64.22 C ATOM 737 C LYS B 17 2.063 2.105 -14.936 1.00 40.33 C ATOM 738 O LYS B 17 2.020 1.129 -14.189 1.00 31.43 O ATOM 739 CB LYS B 17 3.371 4.218 -14.313 1.00 30.31 C ATOM 740 CG LYS B 17 3.892 4.509 -15.722 1.00 74.21 C ATOM 741 CD LYS B 17 5.339 5.001 -15.680 1.00 50.22 C ATOM 742 CE LYS B 17 5.470 6.374 -16.343 1.00 64.24 C ATOM 743 NZ LYS B 17 6.170 6.257 -17.642 1.00 75.15 N ATOM 0 H LYS B 17 1.972 3.024 -12.329 1.00 54.51 H new ATOM 0 HA LYS B 17 1.397 4.118 -15.043 1.00 64.22 H new ATOM 0 HB2 LYS B 17 3.287 5.149 -13.753 1.00 30.31 H new ATOM 0 HB3 LYS B 17 4.084 3.589 -13.781 1.00 30.31 H new ATOM 0 HG2 LYS B 17 3.828 3.607 -16.331 1.00 74.21 H new ATOM 0 HG3 LYS B 17 3.262 5.260 -16.199 1.00 74.21 H new ATOM 0 HD2 LYS B 17 5.677 5.059 -14.645 1.00 50.22 H new ATOM 0 HD3 LYS B 17 5.985 4.285 -16.187 1.00 50.22 H new ATOM 0 HE2 LYS B 17 4.481 6.808 -16.494 1.00 64.24 H new ATOM 0 HE3 LYS B 17 6.018 7.050 -15.687 1.00 64.24 H new ATOM 0 HZ1 LYS B 17 5.857 7.020 -18.275 1.00 75.15 H new ATOM 0 HZ2 LYS B 17 7.196 6.331 -17.491 1.00 75.15 H new ATOM 0 HZ3 LYS B 17 5.949 5.337 -18.074 1.00 75.15 H new ATOM 756 N VAL B 18 2.156 2.037 -16.256 1.00 62.33 N ATOM 757 CA VAL B 18 2.217 0.754 -16.936 1.00 1.02 C ATOM 758 C VAL B 18 3.658 0.478 -17.369 1.00 0.31 C ATOM 759 O VAL B 18 4.038 0.777 -18.500 1.00 4.24 O ATOM 760 CB VAL B 18 1.228 0.735 -18.104 1.00 22.03 C ATOM 761 CG1 VAL B 18 1.451 -0.493 -18.990 1.00 32.42 C ATOM 762 CG2 VAL B 18 -0.216 0.794 -17.601 1.00 2.14 C ATOM 0 H VAL B 18 2.191 2.849 -16.872 1.00 62.33 H new ATOM 0 HA VAL B 18 1.921 -0.050 -16.262 1.00 1.02 H new ATOM 0 HB VAL B 18 1.407 1.623 -18.710 1.00 22.03 H new ATOM 0 HG11 VAL B 18 0.736 -0.483 -19.812 1.00 32.42 H new ATOM 0 HG12 VAL B 18 2.465 -0.474 -19.390 1.00 32.42 H new ATOM 0 HG13 VAL B 18 1.312 -1.398 -18.399 1.00 32.42 H new ATOM 0 HG21 VAL B 18 -0.898 0.779 -18.451 1.00 2.14 H new ATOM 0 HG22 VAL B 18 -0.414 -0.066 -16.962 1.00 2.14 H new ATOM 0 HG23 VAL B 18 -0.366 1.711 -17.032 1.00 2.14 H new ATOM 772 N LEU B 19 4.421 -0.088 -16.446 1.00 22.01 N ATOM 773 CA LEU B 19 5.813 -0.406 -16.717 1.00 72.03 C ATOM 774 C LEU B 19 5.881 -1.509 -17.776 1.00 41.23 C ATOM 775 O LEU B 19 6.721 -1.462 -18.674 1.00 1.41 O ATOM 776 CB LEU B 19 6.546 -0.754 -15.420 1.00 43.34 C ATOM 777 CG LEU B 19 8.073 -0.677 -15.472 1.00 25.44 C ATOM 778 CD1 LEU B 19 8.638 -1.675 -16.486 1.00 51.51 C ATOM 779 CD2 LEU B 19 8.542 0.751 -15.752 1.00 12.43 C ATOM 0 H LEU B 19 4.102 -0.335 -15.509 1.00 22.01 H new ATOM 0 HA LEU B 19 6.330 0.463 -17.125 1.00 72.03 H new ATOM 0 HB2 LEU B 19 6.195 -0.083 -14.636 1.00 43.34 H new ATOM 0 HB3 LEU B 19 6.263 -1.765 -15.126 1.00 43.34 H new ATOM 0 HG LEU B 19 8.462 -0.957 -14.493 1.00 25.44 H new ATOM 0 HD11 LEU B 19 9.725 -1.600 -16.503 1.00 51.51 H new ATOM 0 HD12 LEU B 19 8.349 -2.687 -16.201 1.00 51.51 H new ATOM 0 HD13 LEU B 19 8.243 -1.450 -17.477 1.00 51.51 H new ATOM 0 HD21 LEU B 19 9.631 0.777 -15.784 1.00 12.43 H new ATOM 0 HD22 LEU B 19 8.143 1.084 -16.710 1.00 12.43 H new ATOM 0 HD23 LEU B 19 8.186 1.412 -14.962 1.00 12.43 H new ATOM 791 N GLU B 20 4.986 -2.476 -17.636 1.00 61.40 N ATOM 792 CA GLU B 20 4.934 -3.589 -18.569 1.00 43.53 C ATOM 793 C GLU B 20 3.483 -3.922 -18.919 1.00 15.31 C ATOM 794 O GLU B 20 2.723 -4.375 -18.064 1.00 64.51 O ATOM 795 CB GLU B 20 5.657 -4.813 -18.004 1.00 42.11 C ATOM 796 CG GLU B 20 7.169 -4.702 -18.213 1.00 72.33 C ATOM 797 CD GLU B 20 7.929 -5.521 -17.167 1.00 54.41 C ATOM 798 OE1 GLU B 20 8.032 -5.099 -16.005 1.00 63.03 O ATOM 799 OE2 GLU B 20 8.421 -6.633 -17.596 1.00 52.21 O ATOM 0 H GLU B 20 4.291 -2.512 -16.890 1.00 61.40 H new ATOM 0 HA GLU B 20 5.449 -3.294 -19.484 1.00 43.53 H new ATOM 0 HB2 GLU B 20 5.439 -4.909 -16.940 1.00 42.11 H new ATOM 0 HB3 GLU B 20 5.285 -5.716 -18.489 1.00 42.11 H new ATOM 0 HG2 GLU B 20 7.428 -5.052 -19.212 1.00 72.33 H new ATOM 0 HG3 GLU B 20 7.472 -3.657 -18.152 1.00 72.33 H new ATOM 806 N GLU B 21 3.141 -3.683 -20.177 1.00 12.25 N ATOM 807 CA GLU B 21 1.793 -3.951 -20.649 1.00 23.41 C ATOM 808 C GLU B 21 1.287 -5.280 -20.083 1.00 20.14 C ATOM 809 O GLU B 21 2.080 -6.159 -19.750 1.00 42.11 O ATOM 810 CB GLU B 21 1.738 -3.951 -22.178 1.00 4.40 C ATOM 811 CG GLU B 21 2.099 -2.573 -22.739 1.00 71.30 C ATOM 812 CD GLU B 21 2.283 -2.631 -24.257 1.00 1.43 C ATOM 813 OE1 GLU B 21 3.279 -3.192 -24.739 1.00 54.34 O ATOM 814 OE2 GLU B 21 1.348 -2.066 -24.942 1.00 1.14 O ATOM 0 H GLU B 21 3.774 -3.307 -20.883 1.00 12.25 H new ATOM 0 HA GLU B 21 1.139 -3.154 -20.294 1.00 23.41 H new ATOM 0 HB2 GLU B 21 2.427 -4.699 -22.570 1.00 4.40 H new ATOM 0 HB3 GLU B 21 0.739 -4.232 -22.510 1.00 4.40 H new ATOM 0 HG2 GLU B 21 1.314 -1.858 -22.491 1.00 71.30 H new ATOM 0 HG3 GLU B 21 3.016 -2.215 -22.271 1.00 71.30 H new ATOM 821 N GLY B 22 -0.030 -5.384 -19.992 1.00 71.21 N ATOM 822 CA GLY B 22 -0.651 -6.591 -19.472 1.00 11.31 C ATOM 823 C GLY B 22 -1.641 -7.176 -20.481 1.00 51.11 C ATOM 824 O GLY B 22 -1.460 -7.034 -21.689 1.00 2.13 O ATOM 0 H GLY B 22 -0.685 -4.653 -20.269 1.00 71.21 H new ATOM 0 HA2 GLY B 22 0.117 -7.329 -19.241 1.00 11.31 H new ATOM 0 HA3 GLY B 22 -1.167 -6.366 -18.539 1.00 11.31 H new ATOM 828 N GLY B 23 -2.668 -7.822 -19.948 1.00 11.12 N ATOM 829 CA GLY B 23 -3.687 -8.429 -20.786 1.00 32.41 C ATOM 830 C GLY B 23 -5.087 -8.157 -20.232 1.00 15.00 C ATOM 831 O GLY B 23 -5.973 -7.715 -20.962 1.00 60.42 O ATOM 0 H GLY B 23 -2.816 -7.938 -18.945 1.00 11.12 H new ATOM 0 HA2 GLY B 23 -3.611 -8.036 -21.800 1.00 32.41 H new ATOM 0 HA3 GLY B 23 -3.519 -9.504 -20.848 1.00 32.41 H new ATOM 835 N GLY B 24 -5.244 -8.434 -18.945 1.00 44.52 N ATOM 836 CA GLY B 24 -6.521 -8.223 -18.286 1.00 23.42 C ATOM 837 C GLY B 24 -6.776 -6.734 -18.045 1.00 61.55 C ATOM 838 O GLY B 24 -6.304 -5.890 -18.805 1.00 74.12 O ATOM 0 H GLY B 24 -4.508 -8.802 -18.342 1.00 44.52 H new ATOM 0 HA2 GLY B 24 -7.322 -8.638 -18.897 1.00 23.42 H new ATOM 0 HA3 GLY B 24 -6.536 -8.756 -17.336 1.00 23.42 H new ATOM 842 N THR B 25 -7.522 -6.458 -16.986 1.00 41.43 N ATOM 843 CA THR B 25 -7.846 -5.085 -16.637 1.00 4.42 C ATOM 844 C THR B 25 -7.350 -4.762 -15.226 1.00 45.30 C ATOM 845 O THR B 25 -7.276 -5.646 -14.373 1.00 14.42 O ATOM 846 CB THR B 25 -9.354 -4.897 -16.808 1.00 13.42 C ATOM 847 OG1 THR B 25 -9.527 -4.736 -18.213 1.00 40.52 O ATOM 848 CG2 THR B 25 -9.851 -3.575 -16.217 1.00 42.54 C ATOM 0 H THR B 25 -7.911 -7.161 -16.358 1.00 41.43 H new ATOM 0 HA THR B 25 -7.339 -4.380 -17.295 1.00 4.42 H new ATOM 0 HB THR B 25 -9.879 -5.726 -16.334 1.00 13.42 H new ATOM 0 HG1 THR B 25 -10.478 -4.610 -18.413 1.00 40.52 H new ATOM 0 HG21 THR B 25 -10.928 -3.492 -16.365 1.00 42.54 H new ATOM 0 HG22 THR B 25 -9.629 -3.547 -15.150 1.00 42.54 H new ATOM 0 HG23 THR B 25 -9.351 -2.744 -16.714 1.00 42.54 H new ATOM 856 N LEU B 26 -7.020 -3.494 -15.024 1.00 72.54 N ATOM 857 CA LEU B 26 -6.533 -3.045 -13.732 1.00 14.24 C ATOM 858 C LEU B 26 -7.720 -2.632 -12.859 1.00 12.12 C ATOM 859 O LEU B 26 -8.155 -1.482 -12.898 1.00 45.52 O ATOM 860 CB LEU B 26 -5.488 -1.942 -13.908 1.00 4.11 C ATOM 861 CG LEU B 26 -4.430 -2.186 -14.987 1.00 22.34 C ATOM 862 CD1 LEU B 26 -3.689 -0.893 -15.332 1.00 53.43 C ATOM 863 CD2 LEU B 26 -3.470 -3.302 -14.569 1.00 61.25 C ATOM 0 H LEU B 26 -7.081 -2.764 -15.734 1.00 72.54 H new ATOM 0 HA LEU B 26 -6.023 -3.857 -13.214 1.00 14.24 H new ATOM 0 HB2 LEU B 26 -6.006 -1.011 -14.139 1.00 4.11 H new ATOM 0 HB3 LEU B 26 -4.979 -1.795 -12.955 1.00 4.11 H new ATOM 0 HG LEU B 26 -4.937 -2.518 -15.893 1.00 22.34 H new ATOM 0 HD11 LEU B 26 -2.943 -1.095 -16.101 1.00 53.43 H new ATOM 0 HD12 LEU B 26 -4.400 -0.154 -15.701 1.00 53.43 H new ATOM 0 HD13 LEU B 26 -3.195 -0.508 -14.440 1.00 53.43 H new ATOM 0 HD21 LEU B 26 -2.728 -3.456 -15.352 1.00 61.25 H new ATOM 0 HD22 LEU B 26 -2.967 -3.022 -13.643 1.00 61.25 H new ATOM 0 HD23 LEU B 26 -4.030 -4.224 -14.413 1.00 61.25 H new ATOM 875 N VAL B 27 -8.212 -3.593 -12.092 1.00 33.45 N ATOM 876 CA VAL B 27 -9.340 -3.345 -11.211 1.00 31.33 C ATOM 877 C VAL B 27 -8.851 -2.628 -9.952 1.00 0.24 C ATOM 878 O VAL B 27 -7.696 -2.778 -9.557 1.00 41.20 O ATOM 879 CB VAL B 27 -10.067 -4.657 -10.907 1.00 71.14 C ATOM 880 CG1 VAL B 27 -10.768 -4.594 -9.549 1.00 52.14 C ATOM 881 CG2 VAL B 27 -11.057 -5.006 -12.020 1.00 72.34 C ATOM 0 H VAL B 27 -7.850 -4.546 -12.062 1.00 33.45 H new ATOM 0 HA VAL B 27 -10.066 -2.692 -11.696 1.00 31.33 H new ATOM 0 HB VAL B 27 -9.321 -5.450 -10.862 1.00 71.14 H new ATOM 0 HG11 VAL B 27 -11.277 -5.539 -9.358 1.00 52.14 H new ATOM 0 HG12 VAL B 27 -10.030 -4.414 -8.767 1.00 52.14 H new ATOM 0 HG13 VAL B 27 -11.497 -3.784 -9.553 1.00 52.14 H new ATOM 0 HG21 VAL B 27 -11.560 -5.943 -11.779 1.00 72.34 H new ATOM 0 HG22 VAL B 27 -11.796 -4.210 -12.112 1.00 72.34 H new ATOM 0 HG23 VAL B 27 -10.521 -5.114 -12.963 1.00 72.34 H new ATOM 891 N CYS B 28 -9.754 -1.863 -9.356 1.00 10.12 N ATOM 892 CA CYS B 28 -9.428 -1.122 -8.149 1.00 62.23 C ATOM 893 C CYS B 28 -10.735 -0.669 -7.495 1.00 75.23 C ATOM 894 O CYS B 28 -11.656 -0.229 -8.182 1.00 13.34 O ATOM 895 CB CYS B 28 -8.498 0.057 -8.443 1.00 74.11 C ATOM 896 SG CYS B 28 -9.283 1.449 -9.336 1.00 30.42 S ATOM 0 H CYS B 28 -10.711 -1.740 -9.686 1.00 10.12 H new ATOM 0 HA CYS B 28 -8.883 -1.767 -7.460 1.00 62.23 H new ATOM 0 HB2 CYS B 28 -8.096 0.429 -7.500 1.00 74.11 H new ATOM 0 HB3 CYS B 28 -7.653 -0.303 -9.030 1.00 74.11 H new ATOM 0 HG CYS B 28 -9.383 2.473 -8.541 1.00 30.42 H new ATOM 901 N CYS B 29 -10.774 -0.794 -6.177 1.00 1.30 N ATOM 902 CA CYS B 29 -11.954 -0.403 -5.423 1.00 1.24 C ATOM 903 C CYS B 29 -13.186 -0.965 -6.133 1.00 62.14 C ATOM 904 O CYS B 29 -13.989 -0.212 -6.681 1.00 51.20 O ATOM 905 CB CYS B 29 -12.037 1.115 -5.250 1.00 31.21 C ATOM 906 SG CYS B 29 -12.304 2.050 -6.800 1.00 42.24 S ATOM 0 H CYS B 29 -10.008 -1.160 -5.611 1.00 1.30 H new ATOM 0 HA CYS B 29 -11.898 -0.815 -4.415 1.00 1.24 H new ATOM 0 HB2 CYS B 29 -12.849 1.344 -4.560 1.00 31.21 H new ATOM 0 HB3 CYS B 29 -11.115 1.465 -4.785 1.00 31.21 H new ATOM 0 HG CYS B 29 -12.103 1.268 -7.819 1.00 42.24 H new ATOM 911 N GLY B 30 -13.297 -2.285 -6.102 1.00 71.42 N ATOM 912 CA GLY B 30 -14.418 -2.957 -6.737 1.00 32.50 C ATOM 913 C GLY B 30 -14.825 -2.244 -8.027 1.00 74.23 C ATOM 914 O GLY B 30 -16.010 -2.165 -8.351 1.00 22.33 O ATOM 0 H GLY B 30 -12.629 -2.907 -5.647 1.00 71.42 H new ATOM 0 HA2 GLY B 30 -14.150 -3.990 -6.957 1.00 32.50 H new ATOM 0 HA3 GLY B 30 -15.265 -2.987 -6.051 1.00 32.50 H new ATOM 918 N GLU B 31 -13.821 -1.742 -8.731 1.00 72.24 N ATOM 919 CA GLU B 31 -14.060 -1.039 -9.979 1.00 41.44 C ATOM 920 C GLU B 31 -12.918 -1.301 -10.964 1.00 73.21 C ATOM 921 O GLU B 31 -12.117 -2.211 -10.762 1.00 72.53 O ATOM 922 CB GLU B 31 -14.242 0.461 -9.738 1.00 22.21 C ATOM 923 CG GLU B 31 -15.701 0.876 -9.938 1.00 12.21 C ATOM 924 CD GLU B 31 -15.834 1.876 -11.087 1.00 13.10 C ATOM 925 OE1 GLU B 31 -14.948 1.950 -11.951 1.00 60.25 O ATOM 926 OE2 GLU B 31 -16.906 2.594 -11.064 1.00 42.11 O ATOM 0 H GLU B 31 -12.840 -1.808 -8.460 1.00 72.24 H new ATOM 0 HA GLU B 31 -14.984 -1.418 -10.415 1.00 41.44 H new ATOM 0 HB2 GLU B 31 -13.925 0.711 -8.726 1.00 22.21 H new ATOM 0 HB3 GLU B 31 -13.604 1.023 -10.420 1.00 22.21 H new ATOM 0 HG2 GLU B 31 -16.308 -0.005 -10.146 1.00 12.21 H new ATOM 0 HG3 GLU B 31 -16.086 1.319 -9.019 1.00 12.21 H new ATOM 933 N ASP B 32 -12.880 -0.485 -12.008 1.00 52.20 N ATOM 934 CA ASP B 32 -11.850 -0.618 -13.023 1.00 55.53 C ATOM 935 C ASP B 32 -11.180 0.739 -13.243 1.00 2.50 C ATOM 936 O ASP B 32 -11.772 1.640 -13.836 1.00 53.13 O ATOM 937 CB ASP B 32 -12.447 -1.072 -14.357 1.00 42.13 C ATOM 938 CG ASP B 32 -13.551 -0.171 -14.912 1.00 42.32 C ATOM 939 OD1 ASP B 32 -14.032 0.745 -14.228 1.00 73.42 O ATOM 940 OD2 ASP B 32 -13.922 -0.442 -16.118 1.00 12.23 O ATOM 0 H ASP B 32 -13.546 0.270 -12.172 1.00 52.20 H new ATOM 0 HA ASP B 32 -11.130 -1.361 -12.678 1.00 55.53 H new ATOM 0 HB2 ASP B 32 -11.646 -1.135 -15.093 1.00 42.13 H new ATOM 0 HB3 ASP B 32 -12.847 -2.078 -14.235 1.00 42.13 H new ATOM 945 N MET B 33 -9.952 0.844 -12.754 1.00 12.42 N ATOM 946 CA MET B 33 -9.196 2.077 -12.889 1.00 3.10 C ATOM 947 C MET B 33 -9.377 2.681 -14.283 1.00 55.45 C ATOM 948 O MET B 33 -9.727 1.977 -15.229 1.00 20.02 O ATOM 949 CB MET B 33 -7.711 1.794 -12.645 1.00 54.12 C ATOM 950 CG MET B 33 -7.137 2.752 -11.599 1.00 23.20 C ATOM 951 SD MET B 33 -5.516 2.201 -11.093 1.00 34.53 S ATOM 952 CE MET B 33 -4.500 3.172 -12.194 1.00 11.00 C ATOM 0 H MET B 33 -9.463 0.095 -12.264 1.00 12.42 H new ATOM 0 HA MET B 33 -9.566 2.791 -12.153 1.00 3.10 H new ATOM 0 HB2 MET B 33 -7.583 0.765 -12.310 1.00 54.12 H new ATOM 0 HB3 MET B 33 -7.159 1.896 -13.579 1.00 54.12 H new ATOM 0 HG2 MET B 33 -7.076 3.759 -12.011 1.00 23.20 H new ATOM 0 HG3 MET B 33 -7.800 2.800 -10.735 1.00 23.20 H new ATOM 0 HE1 MET B 33 -4.125 2.538 -12.998 1.00 11.00 H new ATOM 0 HE2 MET B 33 -5.094 3.982 -12.618 1.00 11.00 H new ATOM 0 HE3 MET B 33 -3.660 3.590 -11.640 1.00 11.00 H new ATOM 962 N VAL B 34 -9.131 3.981 -14.366 1.00 52.20 N ATOM 963 CA VAL B 34 -9.264 4.689 -15.629 1.00 5.24 C ATOM 964 C VAL B 34 -7.872 4.976 -16.195 1.00 20.14 C ATOM 965 O VAL B 34 -6.876 4.888 -15.479 1.00 32.41 O ATOM 966 CB VAL B 34 -10.103 5.953 -15.434 1.00 41.30 C ATOM 967 CG1 VAL B 34 -10.611 6.485 -16.775 1.00 44.34 C ATOM 968 CG2 VAL B 34 -11.264 5.699 -14.470 1.00 65.54 C ATOM 0 H VAL B 34 -8.841 4.562 -13.580 1.00 52.20 H new ATOM 0 HA VAL B 34 -9.792 4.075 -16.359 1.00 5.24 H new ATOM 0 HB VAL B 34 -9.462 6.715 -14.991 1.00 41.30 H new ATOM 0 HG11 VAL B 34 -11.205 7.384 -16.609 1.00 44.34 H new ATOM 0 HG12 VAL B 34 -9.763 6.724 -17.417 1.00 44.34 H new ATOM 0 HG13 VAL B 34 -11.228 5.727 -17.257 1.00 44.34 H new ATOM 0 HG21 VAL B 34 -11.844 6.614 -14.350 1.00 65.54 H new ATOM 0 HG22 VAL B 34 -11.905 4.914 -14.871 1.00 65.54 H new ATOM 0 HG23 VAL B 34 -10.872 5.388 -13.502 1.00 65.54 H new ATOM 978 N LYS B 35 -7.848 5.314 -17.476 1.00 20.41 N ATOM 979 CA LYS B 35 -6.595 5.615 -18.148 1.00 32.24 C ATOM 980 C LYS B 35 -6.580 7.091 -18.551 1.00 64.52 C ATOM 981 O LYS B 35 -7.614 7.650 -18.911 1.00 62.34 O ATOM 982 CB LYS B 35 -6.370 4.655 -19.316 1.00 61.25 C ATOM 983 CG LYS B 35 -6.870 5.262 -20.629 1.00 71.04 C ATOM 984 CD LYS B 35 -5.728 5.938 -21.390 1.00 53.44 C ATOM 985 CE LYS B 35 -4.860 4.904 -22.108 1.00 4.20 C ATOM 986 NZ LYS B 35 -4.169 5.519 -23.264 1.00 54.25 N ATOM 0 H LYS B 35 -8.677 5.386 -18.067 1.00 20.41 H new ATOM 0 HA LYS B 35 -5.753 5.460 -17.473 1.00 32.24 H new ATOM 0 HB2 LYS B 35 -5.309 4.421 -19.400 1.00 61.25 H new ATOM 0 HB3 LYS B 35 -6.889 3.716 -19.125 1.00 61.25 H new ATOM 0 HG2 LYS B 35 -7.313 4.483 -21.249 1.00 71.04 H new ATOM 0 HG3 LYS B 35 -7.655 5.990 -20.422 1.00 71.04 H new ATOM 0 HD2 LYS B 35 -6.136 6.642 -22.115 1.00 53.44 H new ATOM 0 HD3 LYS B 35 -5.115 6.514 -20.697 1.00 53.44 H new ATOM 0 HE2 LYS B 35 -4.126 4.493 -21.415 1.00 4.20 H new ATOM 0 HE3 LYS B 35 -5.479 4.073 -22.447 1.00 4.20 H new ATOM 0 HZ1 LYS B 35 -3.584 4.803 -23.740 1.00 54.25 H new ATOM 0 HZ2 LYS B 35 -4.874 5.890 -23.932 1.00 54.25 H new ATOM 0 HZ3 LYS B 35 -3.563 6.297 -22.933 1.00 54.25 H new ATOM 999 N GLN B 36 -5.394 7.678 -18.479 1.00 15.34 N ATOM 1000 CA GLN B 36 -5.231 9.078 -18.832 1.00 45.32 C ATOM 1001 C GLN B 36 -5.009 9.222 -20.339 1.00 2.13 C ATOM 1002 O GLN B 36 -3.884 9.096 -20.820 1.00 14.23 O ATOM 1003 CB GLN B 36 -4.080 9.712 -18.046 1.00 32.41 C ATOM 1004 CG GLN B 36 -4.056 9.202 -16.603 1.00 53.21 C ATOM 1005 CD GLN B 36 -5.140 9.884 -15.764 1.00 60.11 C ATOM 1006 OE1 GLN B 36 -4.971 10.982 -15.259 1.00 22.42 O ATOM 1007 NE2 GLN B 36 -6.257 9.173 -15.644 1.00 34.02 N ATOM 0 H GLN B 36 -4.538 7.210 -18.182 1.00 15.34 H new ATOM 0 HA GLN B 36 -6.145 9.609 -18.566 1.00 45.32 H new ATOM 0 HB2 GLN B 36 -3.132 9.482 -18.533 1.00 32.41 H new ATOM 0 HB3 GLN B 36 -4.186 10.797 -18.051 1.00 32.41 H new ATOM 0 HG2 GLN B 36 -4.207 8.123 -16.592 1.00 53.21 H new ATOM 0 HG3 GLN B 36 -3.077 9.391 -16.163 1.00 53.21 H new ATOM 0 HE21 GLN B 36 -6.331 8.260 -16.093 1.00 34.02 H new ATOM 0 HE22 GLN B 36 -7.040 9.540 -15.103 1.00 34.02 H new