USER MOD reduce.3.24.130724 H: found=0, std=0, add=481, rem=0, adj=22 USER MOD reduce.3.24.130724 removed 485 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 25 MET CE :methyl -171:sc=-0.00793 (180deg=-0.115) USER MOD Single : A 26 LYS NZ :NH3+ 166:sc= -0.0174 (180deg=-0.187) USER MOD Single : A 27 LYS NZ :NH3+ -111:sc= 0.225 (180deg=-0.535) USER MOD Single : A 28 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 LYS NZ :NH3+ -175:sc= 0.123 (180deg=0.102) USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 THR OG1 : rot 39:sc= 0.0479 USER MOD Single : A 39 LYS NZ :NH3+ 137:sc= 1 (180deg=-0.421) USER MOD Single : A 42 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 THR OG1 : rot 31:sc= -0.0676 USER MOD Single : A 46 THR OG1 : rot 180:sc= 0 USER MOD Single : A 49 MET CE :methyl -176:sc= -0.352 (180deg=-0.421) USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 60 LYS NZ :NH3+ -113:sc= -0.61 (180deg=-2.51!) USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 73 THR OG1 : rot -165:sc= 0.253 USER MOD Single : A 84 THR OG1 : rot 180:sc= 0 USER MOD Single : A 88 TYR OH : rot 180:sc= 0 USER MOD Single : A 89 LYS NZ :NH3+ 161:sc= 1.73 (180deg=0.755) USER MOD Single : A 90 LYS NZ :NH3+ 151:sc= -1.96 (180deg=-3.59!) USER MOD Single : A 91 LYS NZ :NH3+ -137:sc= -0.133 (180deg=-1.14) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 22 -0.271 3.526 7.648 1.00 13.11 N ATOM 2 CA ALA A 22 -0.205 2.689 6.432 1.00 63.23 C ATOM 3 C ALA A 22 -1.540 1.952 6.256 1.00 2.21 C ATOM 4 O ALA A 22 -1.694 0.816 6.711 1.00 65.24 O ATOM 5 CB ALA A 22 0.992 1.718 6.509 1.00 60.14 C ATOM 0 HA ALA A 22 -0.045 3.317 5.555 1.00 63.23 H new ATOM 0 HB1 ALA A 22 1.025 1.109 5.605 1.00 60.14 H new ATOM 0 HB2 ALA A 22 1.917 2.287 6.597 1.00 60.14 H new ATOM 0 HB3 ALA A 22 0.880 1.071 7.379 1.00 60.14 H new ATOM 13 N GLU A 23 -2.523 2.627 5.622 1.00 73.33 N ATOM 14 CA GLU A 23 -3.906 2.120 5.504 1.00 3.52 C ATOM 15 C GLU A 23 -4.071 1.211 4.265 1.00 50.41 C ATOM 16 O GLU A 23 -3.659 1.561 3.157 1.00 0.04 O ATOM 17 CB GLU A 23 -4.930 3.291 5.472 1.00 2.43 C ATOM 18 CG GLU A 23 -4.736 4.300 4.328 1.00 71.21 C ATOM 19 CD GLU A 23 -5.830 5.380 4.272 1.00 61.43 C ATOM 20 OE1 GLU A 23 -6.879 5.141 3.638 1.00 62.51 O ATOM 21 OE2 GLU A 23 -5.653 6.466 4.869 1.00 50.52 O ATOM 0 H GLU A 23 -2.380 3.535 5.180 1.00 73.33 H new ATOM 0 HA GLU A 23 -4.110 1.516 6.388 1.00 3.52 H new ATOM 0 HB2 GLU A 23 -5.934 2.873 5.399 1.00 2.43 H new ATOM 0 HB3 GLU A 23 -4.875 3.826 6.420 1.00 2.43 H new ATOM 0 HG2 GLU A 23 -3.765 4.783 4.440 1.00 71.21 H new ATOM 0 HG3 GLU A 23 -4.717 3.763 3.380 1.00 71.21 H new ATOM 28 N ILE A 24 -4.685 0.042 4.483 1.00 12.43 N ATOM 29 CA ILE A 24 -4.950 -0.956 3.435 1.00 61.32 C ATOM 30 C ILE A 24 -6.150 -0.509 2.572 1.00 22.31 C ATOM 31 O ILE A 24 -7.288 -0.468 3.055 1.00 14.11 O ATOM 32 CB ILE A 24 -5.229 -2.366 4.095 1.00 54.25 C ATOM 33 CG1 ILE A 24 -3.949 -2.911 4.805 1.00 43.31 C ATOM 34 CG2 ILE A 24 -5.774 -3.403 3.079 1.00 25.43 C ATOM 35 CD1 ILE A 24 -2.794 -3.262 3.878 1.00 35.45 C ATOM 0 H ILE A 24 -5.017 -0.243 5.404 1.00 12.43 H new ATOM 0 HA ILE A 24 -4.076 -1.042 2.790 1.00 61.32 H new ATOM 0 HB ILE A 24 -6.008 -2.213 4.842 1.00 54.25 H new ATOM 0 HG12 ILE A 24 -3.605 -2.165 5.522 1.00 43.31 H new ATOM 0 HG13 ILE A 24 -4.220 -3.800 5.375 1.00 43.31 H new ATOM 0 HG21 ILE A 24 -5.948 -4.352 3.586 1.00 25.43 H new ATOM 0 HG22 ILE A 24 -6.711 -3.041 2.656 1.00 25.43 H new ATOM 0 HG23 ILE A 24 -5.047 -3.546 2.280 1.00 25.43 H new ATOM 0 HD11 ILE A 24 -1.954 -3.631 4.467 1.00 35.45 H new ATOM 0 HD12 ILE A 24 -3.112 -4.033 3.177 1.00 35.45 H new ATOM 0 HD13 ILE A 24 -2.488 -2.374 3.326 1.00 35.45 H new ATOM 47 N MET A 25 -5.870 -0.124 1.316 1.00 25.40 N ATOM 48 CA MET A 25 -6.900 0.150 0.287 1.00 10.32 C ATOM 49 C MET A 25 -6.456 -0.503 -1.019 1.00 74.45 C ATOM 50 O MET A 25 -5.267 -0.598 -1.280 1.00 63.10 O ATOM 51 CB MET A 25 -7.128 1.679 0.049 1.00 22.00 C ATOM 52 CG MET A 25 -7.672 2.465 1.257 1.00 14.51 C ATOM 53 SD MET A 25 -8.293 4.112 0.820 1.00 0.24 S ATOM 54 CE MET A 25 -6.859 4.861 0.048 1.00 54.31 C ATOM 0 H MET A 25 -4.917 0.008 0.979 1.00 25.40 H new ATOM 0 HA MET A 25 -7.846 -0.261 0.640 1.00 10.32 H new ATOM 0 HB2 MET A 25 -6.182 2.126 -0.257 1.00 22.00 H new ATOM 0 HB3 MET A 25 -7.822 1.800 -0.783 1.00 22.00 H new ATOM 0 HG2 MET A 25 -8.475 1.893 1.722 1.00 14.51 H new ATOM 0 HG3 MET A 25 -6.882 2.568 2.001 1.00 14.51 H new ATOM 0 HE1 MET A 25 -7.049 5.921 -0.122 1.00 54.31 H new ATOM 0 HE2 MET A 25 -5.994 4.748 0.701 1.00 54.31 H new ATOM 0 HE3 MET A 25 -6.661 4.370 -0.905 1.00 54.31 H new ATOM 64 N LYS A 26 -7.414 -0.952 -1.838 1.00 14.41 N ATOM 65 CA LYS A 26 -7.113 -1.518 -3.171 1.00 72.44 C ATOM 66 C LYS A 26 -6.924 -0.378 -4.178 1.00 52.33 C ATOM 67 O LYS A 26 -7.287 0.762 -3.887 1.00 63.30 O ATOM 68 CB LYS A 26 -8.250 -2.464 -3.628 1.00 32.12 C ATOM 69 CG LYS A 26 -8.628 -3.541 -2.588 1.00 40.41 C ATOM 70 CD LYS A 26 -9.807 -4.431 -3.043 1.00 42.32 C ATOM 71 CE LYS A 26 -10.388 -5.283 -1.902 1.00 64.53 C ATOM 72 NZ LYS A 26 -11.006 -4.449 -0.833 1.00 54.24 N ATOM 0 H LYS A 26 -8.407 -0.937 -1.607 1.00 14.41 H new ATOM 0 HA LYS A 26 -6.193 -2.100 -3.113 1.00 72.44 H new ATOM 0 HB2 LYS A 26 -9.134 -1.869 -3.857 1.00 32.12 H new ATOM 0 HB3 LYS A 26 -7.949 -2.956 -4.553 1.00 32.12 H new ATOM 0 HG2 LYS A 26 -7.760 -4.170 -2.392 1.00 40.41 H new ATOM 0 HG3 LYS A 26 -8.888 -3.055 -1.648 1.00 40.41 H new ATOM 0 HD2 LYS A 26 -10.594 -3.800 -3.456 1.00 42.32 H new ATOM 0 HD3 LYS A 26 -9.471 -5.088 -3.846 1.00 42.32 H new ATOM 0 HE2 LYS A 26 -11.136 -5.966 -2.306 1.00 64.53 H new ATOM 0 HE3 LYS A 26 -9.597 -5.896 -1.470 1.00 64.53 H new ATOM 0 HZ1 LYS A 26 -11.585 -5.051 -0.214 1.00 54.24 H new ATOM 0 HZ2 LYS A 26 -10.258 -3.994 -0.272 1.00 54.24 H new ATOM 0 HZ3 LYS A 26 -11.607 -3.719 -1.266 1.00 54.24 H new ATOM 86 N LYS A 27 -6.360 -0.697 -5.360 1.00 20.14 N ATOM 87 CA LYS A 27 -6.176 0.287 -6.451 1.00 31.10 C ATOM 88 C LYS A 27 -7.545 0.932 -6.816 1.00 20.41 C ATOM 89 O LYS A 27 -7.627 2.145 -7.002 1.00 62.40 O ATOM 90 CB LYS A 27 -5.508 -0.398 -7.695 1.00 34.40 C ATOM 91 CG LYS A 27 -4.646 0.523 -8.618 1.00 41.43 C ATOM 92 CD LYS A 27 -5.440 1.656 -9.331 1.00 50.30 C ATOM 93 CE LYS A 27 -6.487 1.133 -10.336 1.00 14.42 C ATOM 94 NZ LYS A 27 -7.263 2.236 -10.958 1.00 43.23 N ATOM 0 H LYS A 27 -6.022 -1.632 -5.586 1.00 20.14 H new ATOM 0 HA LYS A 27 -5.508 1.080 -6.116 1.00 31.10 H new ATOM 0 HB2 LYS A 27 -4.876 -1.211 -7.338 1.00 34.40 H new ATOM 0 HB3 LYS A 27 -6.295 -0.848 -8.301 1.00 34.40 H new ATOM 0 HG2 LYS A 27 -3.854 0.974 -8.020 1.00 41.43 H new ATOM 0 HG3 LYS A 27 -4.162 -0.095 -9.375 1.00 41.43 H new ATOM 0 HD2 LYS A 27 -5.942 2.266 -8.580 1.00 50.30 H new ATOM 0 HD3 LYS A 27 -4.739 2.307 -9.854 1.00 50.30 H new ATOM 0 HE2 LYS A 27 -5.986 0.559 -11.115 1.00 14.42 H new ATOM 0 HE3 LYS A 27 -7.169 0.452 -9.827 1.00 14.42 H new ATOM 0 HZ1 LYS A 27 -8.245 2.204 -10.618 1.00 43.23 H new ATOM 0 HZ2 LYS A 27 -6.837 3.149 -10.700 1.00 43.23 H new ATOM 0 HZ3 LYS A 27 -7.251 2.128 -11.992 1.00 43.23 H new ATOM 108 N THR A 28 -8.598 0.088 -6.868 1.00 2.10 N ATOM 109 CA THR A 28 -9.988 0.500 -7.162 1.00 31.33 C ATOM 110 C THR A 28 -10.458 1.691 -6.280 1.00 64.24 C ATOM 111 O THR A 28 -10.980 2.697 -6.789 1.00 72.34 O ATOM 112 CB THR A 28 -10.937 -0.726 -6.945 1.00 62.13 C ATOM 113 OG1 THR A 28 -10.490 -1.830 -7.752 1.00 0.25 O ATOM 114 CG2 THR A 28 -12.409 -0.409 -7.277 1.00 14.41 C ATOM 0 H THR A 28 -8.505 -0.914 -6.704 1.00 2.10 H new ATOM 0 HA THR A 28 -10.024 0.838 -8.198 1.00 31.33 H new ATOM 0 HB THR A 28 -10.893 -0.982 -5.886 1.00 62.13 H new ATOM 0 HG1 THR A 28 -11.084 -2.597 -7.614 1.00 0.25 H new ATOM 0 HG21 THR A 28 -13.019 -1.296 -7.108 1.00 14.41 H new ATOM 0 HG22 THR A 28 -12.760 0.401 -6.637 1.00 14.41 H new ATOM 0 HG23 THR A 28 -12.490 -0.107 -8.321 1.00 14.41 H new ATOM 122 N ASP A 29 -10.237 1.562 -4.965 1.00 3.43 N ATOM 123 CA ASP A 29 -10.687 2.542 -3.956 1.00 23.33 C ATOM 124 C ASP A 29 -9.766 3.765 -3.952 1.00 52.32 C ATOM 125 O ASP A 29 -10.223 4.915 -3.954 1.00 54.02 O ATOM 126 CB ASP A 29 -10.689 1.886 -2.552 1.00 35.34 C ATOM 127 CG ASP A 29 -11.491 0.580 -2.511 1.00 55.11 C ATOM 128 OD1 ASP A 29 -12.726 0.628 -2.318 1.00 50.45 O ATOM 129 OD2 ASP A 29 -10.891 -0.505 -2.689 1.00 32.43 O ATOM 0 H ASP A 29 -9.737 0.769 -4.564 1.00 3.43 H new ATOM 0 HA ASP A 29 -11.698 2.864 -4.208 1.00 23.33 H new ATOM 0 HB2 ASP A 29 -9.662 1.687 -2.247 1.00 35.34 H new ATOM 0 HB3 ASP A 29 -11.106 2.587 -1.829 1.00 35.34 H new ATOM 134 N PHE A 30 -8.462 3.472 -3.974 1.00 71.22 N ATOM 135 CA PHE A 30 -7.386 4.467 -3.852 1.00 13.32 C ATOM 136 C PHE A 30 -7.365 5.462 -5.032 1.00 3.22 C ATOM 137 O PHE A 30 -7.091 6.653 -4.839 1.00 0.43 O ATOM 138 CB PHE A 30 -6.024 3.732 -3.749 1.00 70.53 C ATOM 139 CG PHE A 30 -4.822 4.659 -3.857 1.00 30.40 C ATOM 140 CD1 PHE A 30 -4.441 5.449 -2.781 1.00 30.52 C ATOM 141 CD2 PHE A 30 -4.105 4.770 -5.055 1.00 72.23 C ATOM 142 CE1 PHE A 30 -3.383 6.308 -2.891 1.00 33.32 C ATOM 143 CE2 PHE A 30 -3.047 5.629 -5.153 1.00 14.53 C ATOM 144 CZ PHE A 30 -2.694 6.399 -4.072 1.00 73.12 C ATOM 0 H PHE A 30 -8.116 2.518 -4.079 1.00 71.22 H new ATOM 0 HA PHE A 30 -7.571 5.051 -2.950 1.00 13.32 H new ATOM 0 HB2 PHE A 30 -5.978 3.201 -2.798 1.00 70.53 H new ATOM 0 HB3 PHE A 30 -5.965 2.981 -4.537 1.00 70.53 H new ATOM 0 HD1 PHE A 30 -4.984 5.385 -1.850 1.00 30.52 H new ATOM 0 HD2 PHE A 30 -4.391 4.172 -5.908 1.00 72.23 H new ATOM 0 HE1 PHE A 30 -3.090 6.915 -2.047 1.00 33.32 H new ATOM 0 HE2 PHE A 30 -2.491 5.702 -6.076 1.00 14.53 H new ATOM 0 HZ PHE A 30 -1.863 7.084 -4.154 1.00 73.12 H new ATOM 154 N ASP A 31 -7.644 4.944 -6.239 1.00 44.14 N ATOM 155 CA ASP A 31 -7.535 5.688 -7.519 1.00 34.14 C ATOM 156 C ASP A 31 -8.239 7.064 -7.452 1.00 12.45 C ATOM 157 O ASP A 31 -7.680 8.090 -7.869 1.00 53.31 O ATOM 158 CB ASP A 31 -8.152 4.827 -8.644 1.00 61.41 C ATOM 159 CG ASP A 31 -8.058 5.449 -10.049 1.00 45.34 C ATOM 160 OD1 ASP A 31 -7.010 5.286 -10.714 1.00 3.21 O ATOM 161 OD2 ASP A 31 -9.039 6.082 -10.498 1.00 22.43 O ATOM 0 H ASP A 31 -7.957 3.981 -6.362 1.00 44.14 H new ATOM 0 HA ASP A 31 -6.481 5.880 -7.721 1.00 34.14 H new ATOM 0 HB2 ASP A 31 -7.655 3.857 -8.656 1.00 61.41 H new ATOM 0 HB3 ASP A 31 -9.201 4.645 -8.411 1.00 61.41 H new ATOM 166 N LYS A 32 -9.427 7.053 -6.827 1.00 20.22 N ATOM 167 CA LYS A 32 -10.310 8.229 -6.687 1.00 43.35 C ATOM 168 C LYS A 32 -9.605 9.409 -5.971 1.00 50.22 C ATOM 169 O LYS A 32 -9.835 10.576 -6.307 1.00 53.02 O ATOM 170 CB LYS A 32 -11.587 7.820 -5.902 1.00 45.03 C ATOM 171 CG LYS A 32 -12.362 6.623 -6.507 1.00 72.11 C ATOM 172 CD LYS A 32 -13.624 6.247 -5.690 1.00 54.50 C ATOM 173 CE LYS A 32 -14.376 5.033 -6.273 1.00 4.13 C ATOM 174 NZ LYS A 32 -13.558 3.789 -6.228 1.00 24.11 N ATOM 0 H LYS A 32 -9.811 6.212 -6.396 1.00 20.22 H new ATOM 0 HA LYS A 32 -10.575 8.571 -7.688 1.00 43.35 H new ATOM 0 HB2 LYS A 32 -11.305 7.573 -4.879 1.00 45.03 H new ATOM 0 HB3 LYS A 32 -12.256 8.679 -5.849 1.00 45.03 H new ATOM 0 HG2 LYS A 32 -12.655 6.866 -7.528 1.00 72.11 H new ATOM 0 HG3 LYS A 32 -11.700 5.759 -6.562 1.00 72.11 H new ATOM 0 HD2 LYS A 32 -13.334 6.029 -4.662 1.00 54.50 H new ATOM 0 HD3 LYS A 32 -14.297 7.103 -5.656 1.00 54.50 H new ATOM 0 HE2 LYS A 32 -15.300 4.878 -5.716 1.00 4.13 H new ATOM 0 HE3 LYS A 32 -14.657 5.243 -7.305 1.00 4.13 H new ATOM 0 HZ1 LYS A 32 -14.069 3.020 -6.706 1.00 24.11 H new ATOM 0 HZ2 LYS A 32 -12.651 3.953 -6.709 1.00 24.11 H new ATOM 0 HZ3 LYS A 32 -13.382 3.525 -5.238 1.00 24.11 H new ATOM 188 N VAL A 33 -8.723 9.085 -5.001 1.00 75.30 N ATOM 189 CA VAL A 33 -7.997 10.085 -4.184 1.00 42.43 C ATOM 190 C VAL A 33 -6.493 10.118 -4.527 1.00 60.30 C ATOM 191 O VAL A 33 -5.734 10.842 -3.868 1.00 5.53 O ATOM 192 CB VAL A 33 -8.190 9.815 -2.633 1.00 31.21 C ATOM 193 CG1 VAL A 33 -9.664 10.026 -2.216 1.00 45.23 C ATOM 194 CG2 VAL A 33 -7.709 8.394 -2.233 1.00 63.02 C ATOM 0 H VAL A 33 -8.493 8.121 -4.761 1.00 75.30 H new ATOM 0 HA VAL A 33 -8.426 11.058 -4.425 1.00 42.43 H new ATOM 0 HB VAL A 33 -7.572 10.536 -2.099 1.00 31.21 H new ATOM 0 HG11 VAL A 33 -9.771 9.835 -1.148 1.00 45.23 H new ATOM 0 HG12 VAL A 33 -9.960 11.052 -2.432 1.00 45.23 H new ATOM 0 HG13 VAL A 33 -10.302 9.339 -2.773 1.00 45.23 H new ATOM 0 HG21 VAL A 33 -7.858 8.247 -1.163 1.00 63.02 H new ATOM 0 HG22 VAL A 33 -8.281 7.648 -2.785 1.00 63.02 H new ATOM 0 HG23 VAL A 33 -6.650 8.288 -2.470 1.00 63.02 H new ATOM 204 N ALA A 34 -6.080 9.388 -5.598 1.00 63.22 N ATOM 205 CA ALA A 34 -4.640 9.217 -5.962 1.00 12.14 C ATOM 206 C ALA A 34 -3.905 10.565 -6.200 1.00 24.14 C ATOM 207 O ALA A 34 -2.680 10.660 -6.033 1.00 60.22 O ATOM 208 CB ALA A 34 -4.517 8.327 -7.206 1.00 22.13 C ATOM 0 H ALA A 34 -6.722 8.907 -6.227 1.00 63.22 H new ATOM 0 HA ALA A 34 -4.155 8.741 -5.110 1.00 12.14 H new ATOM 0 HB1 ALA A 34 -3.465 8.207 -7.465 1.00 22.13 H new ATOM 0 HB2 ALA A 34 -4.953 7.350 -6.999 1.00 22.13 H new ATOM 0 HB3 ALA A 34 -5.045 8.791 -8.039 1.00 22.13 H new ATOM 214 N SER A 35 -4.691 11.596 -6.563 1.00 4.21 N ATOM 215 CA SER A 35 -4.216 12.967 -6.822 1.00 54.34 C ATOM 216 C SER A 35 -3.474 13.580 -5.609 1.00 61.32 C ATOM 217 O SER A 35 -2.605 14.444 -5.778 1.00 34.11 O ATOM 218 CB SER A 35 -5.428 13.842 -7.199 1.00 23.21 C ATOM 219 OG SER A 35 -6.148 13.267 -8.280 1.00 33.22 O ATOM 0 H SER A 35 -5.698 11.495 -6.687 1.00 4.21 H new ATOM 0 HA SER A 35 -3.496 12.929 -7.640 1.00 54.34 H new ATOM 0 HB2 SER A 35 -6.085 13.952 -6.336 1.00 23.21 H new ATOM 0 HB3 SER A 35 -5.090 14.842 -7.472 1.00 23.21 H new ATOM 0 HG SER A 35 -6.914 13.836 -8.503 1.00 33.22 H new ATOM 225 N GLU A 36 -3.815 13.112 -4.392 1.00 53.44 N ATOM 226 CA GLU A 36 -3.212 13.606 -3.139 1.00 14.34 C ATOM 227 C GLU A 36 -2.170 12.635 -2.578 1.00 73.01 C ATOM 228 O GLU A 36 -1.827 12.718 -1.389 1.00 72.32 O ATOM 229 CB GLU A 36 -4.330 13.881 -2.102 1.00 10.43 C ATOM 230 CG GLU A 36 -5.172 15.129 -2.418 1.00 20.12 C ATOM 231 CD GLU A 36 -4.313 16.406 -2.553 1.00 12.24 C ATOM 232 OE1 GLU A 36 -4.016 17.042 -1.518 1.00 71.15 O ATOM 233 OE2 GLU A 36 -3.913 16.773 -3.686 1.00 61.12 O ATOM 0 H GLU A 36 -4.514 12.383 -4.251 1.00 53.44 H new ATOM 0 HA GLU A 36 -2.685 14.535 -3.358 1.00 14.34 H new ATOM 0 HB2 GLU A 36 -4.988 13.013 -2.051 1.00 10.43 H new ATOM 0 HB3 GLU A 36 -3.879 13.998 -1.117 1.00 10.43 H new ATOM 0 HG2 GLU A 36 -5.723 14.966 -3.344 1.00 20.12 H new ATOM 0 HG3 GLU A 36 -5.910 15.274 -1.629 1.00 20.12 H new ATOM 240 N TYR A 37 -1.641 11.726 -3.421 1.00 21.52 N ATOM 241 CA TYR A 37 -0.627 10.747 -2.984 1.00 4.42 C ATOM 242 C TYR A 37 0.525 10.627 -3.994 1.00 41.03 C ATOM 243 O TYR A 37 0.350 10.865 -5.196 1.00 22.31 O ATOM 244 CB TYR A 37 -1.283 9.378 -2.715 1.00 14.42 C ATOM 245 CG TYR A 37 -2.326 9.404 -1.590 1.00 32.44 C ATOM 246 CD1 TYR A 37 -3.668 9.707 -1.838 1.00 54.42 C ATOM 247 CD2 TYR A 37 -1.962 9.162 -0.270 1.00 53.11 C ATOM 248 CE1 TYR A 37 -4.594 9.757 -0.821 1.00 63.44 C ATOM 249 CE2 TYR A 37 -2.885 9.216 0.746 1.00 63.23 C ATOM 250 CZ TYR A 37 -4.198 9.515 0.472 1.00 71.55 C ATOM 251 OH TYR A 37 -5.122 9.563 1.495 1.00 43.13 O ATOM 0 H TYR A 37 -1.898 11.650 -4.405 1.00 21.52 H new ATOM 0 HA TYR A 37 -0.193 11.109 -2.052 1.00 4.42 H new ATOM 0 HB2 TYR A 37 -1.758 9.027 -3.631 1.00 14.42 H new ATOM 0 HB3 TYR A 37 -0.506 8.656 -2.462 1.00 14.42 H new ATOM 0 HD1 TYR A 37 -3.985 9.906 -2.851 1.00 54.42 H new ATOM 0 HD2 TYR A 37 -0.934 8.927 -0.039 1.00 53.11 H new ATOM 0 HE1 TYR A 37 -5.627 9.985 -1.038 1.00 63.44 H new ATOM 0 HE2 TYR A 37 -2.578 9.023 1.763 1.00 63.23 H new ATOM 0 HH TYR A 37 -4.678 9.367 2.346 1.00 43.13 H new ATOM 261 N THR A 38 1.703 10.248 -3.465 1.00 42.23 N ATOM 262 CA THR A 38 2.969 10.142 -4.204 1.00 43.23 C ATOM 263 C THR A 38 3.535 8.716 -4.059 1.00 54.33 C ATOM 264 O THR A 38 3.786 8.263 -2.933 1.00 4.44 O ATOM 265 CB THR A 38 4.006 11.192 -3.671 1.00 42.54 C ATOM 266 OG1 THR A 38 4.005 11.203 -2.229 1.00 62.45 O ATOM 267 CG2 THR A 38 3.739 12.608 -4.201 1.00 11.51 C ATOM 0 H THR A 38 1.800 10.000 -2.480 1.00 42.23 H new ATOM 0 HA THR A 38 2.781 10.349 -5.258 1.00 43.23 H new ATOM 0 HB THR A 38 4.985 10.887 -4.040 1.00 42.54 H new ATOM 0 HG1 THR A 38 3.918 10.286 -1.895 1.00 62.45 H new ATOM 0 HG21 THR A 38 4.486 13.293 -3.800 1.00 11.51 H new ATOM 0 HG22 THR A 38 3.795 12.606 -5.290 1.00 11.51 H new ATOM 0 HG23 THR A 38 2.746 12.932 -3.890 1.00 11.51 H new ATOM 275 N LYS A 39 3.702 8.014 -5.194 1.00 11.30 N ATOM 276 CA LYS A 39 4.231 6.642 -5.232 1.00 33.40 C ATOM 277 C LYS A 39 5.715 6.655 -4.853 1.00 62.11 C ATOM 278 O LYS A 39 6.552 7.158 -5.614 1.00 3.44 O ATOM 279 CB LYS A 39 3.989 6.026 -6.646 1.00 35.02 C ATOM 280 CG LYS A 39 4.264 4.499 -6.807 1.00 24.34 C ATOM 281 CD LYS A 39 5.733 4.165 -7.169 1.00 12.42 C ATOM 282 CE LYS A 39 5.910 2.720 -7.656 1.00 21.35 C ATOM 283 NZ LYS A 39 5.092 2.431 -8.865 1.00 64.00 N ATOM 0 H LYS A 39 3.472 8.386 -6.115 1.00 11.30 H new ATOM 0 HA LYS A 39 3.711 6.016 -4.507 1.00 33.40 H new ATOM 0 HB2 LYS A 39 2.953 6.215 -6.926 1.00 35.02 H new ATOM 0 HB3 LYS A 39 4.615 6.561 -7.361 1.00 35.02 H new ATOM 0 HG2 LYS A 39 4.004 3.992 -5.878 1.00 24.34 H new ATOM 0 HG3 LYS A 39 3.609 4.101 -7.582 1.00 24.34 H new ATOM 0 HD2 LYS A 39 6.076 4.850 -7.944 1.00 12.42 H new ATOM 0 HD3 LYS A 39 6.364 4.330 -6.296 1.00 12.42 H new ATOM 0 HE2 LYS A 39 6.962 2.540 -7.879 1.00 21.35 H new ATOM 0 HE3 LYS A 39 5.631 2.032 -6.858 1.00 21.35 H new ATOM 0 HZ1 LYS A 39 5.659 1.885 -9.545 1.00 64.00 H new ATOM 0 HZ2 LYS A 39 4.253 1.880 -8.593 1.00 64.00 H new ATOM 0 HZ3 LYS A 39 4.792 3.325 -9.303 1.00 64.00 H new ATOM 297 N ILE A 40 6.031 6.117 -3.665 1.00 54.42 N ATOM 298 CA ILE A 40 7.409 6.090 -3.151 1.00 12.22 C ATOM 299 C ILE A 40 8.068 4.722 -3.425 1.00 42.30 C ATOM 300 O ILE A 40 9.279 4.564 -3.224 1.00 72.24 O ATOM 301 CB ILE A 40 7.471 6.446 -1.618 1.00 71.35 C ATOM 302 CG1 ILE A 40 6.758 5.373 -0.731 1.00 23.55 C ATOM 303 CG2 ILE A 40 6.867 7.854 -1.363 1.00 74.24 C ATOM 304 CD1 ILE A 40 6.996 5.533 0.766 1.00 34.23 C ATOM 0 H ILE A 40 5.346 5.693 -3.039 1.00 54.42 H new ATOM 0 HA ILE A 40 7.971 6.857 -3.684 1.00 12.22 H new ATOM 0 HB ILE A 40 8.522 6.453 -1.330 1.00 71.35 H new ATOM 0 HG12 ILE A 40 5.686 5.416 -0.922 1.00 23.55 H new ATOM 0 HG13 ILE A 40 7.097 4.383 -1.037 1.00 23.55 H new ATOM 0 HG21 ILE A 40 6.918 8.084 -0.299 1.00 74.24 H new ATOM 0 HG22 ILE A 40 7.432 8.599 -1.923 1.00 74.24 H new ATOM 0 HG23 ILE A 40 5.827 7.868 -1.688 1.00 74.24 H new ATOM 0 HD11 ILE A 40 6.465 4.748 1.305 1.00 34.23 H new ATOM 0 HD12 ILE A 40 8.063 5.459 0.975 1.00 34.23 H new ATOM 0 HD13 ILE A 40 6.630 6.507 1.091 1.00 34.23 H new ATOM 316 N GLY A 41 7.259 3.745 -3.894 1.00 4.34 N ATOM 317 CA GLY A 41 7.762 2.420 -4.248 1.00 22.34 C ATOM 318 C GLY A 41 6.657 1.388 -4.393 1.00 52.21 C ATOM 319 O GLY A 41 5.465 1.729 -4.384 1.00 22.40 O ATOM 0 H GLY A 41 6.255 3.861 -4.032 1.00 4.34 H new ATOM 0 HA2 GLY A 41 8.316 2.485 -5.184 1.00 22.34 H new ATOM 0 HA3 GLY A 41 8.465 2.088 -3.484 1.00 22.34 H new ATOM 323 N THR A 42 7.064 0.128 -4.593 1.00 71.21 N ATOM 324 CA THR A 42 6.170 -1.042 -4.550 1.00 54.53 C ATOM 325 C THR A 42 6.828 -2.117 -3.668 1.00 23.44 C ATOM 326 O THR A 42 8.051 -2.294 -3.708 1.00 11.31 O ATOM 327 CB THR A 42 5.883 -1.628 -5.983 1.00 52.40 C ATOM 328 OG1 THR A 42 5.541 -0.557 -6.884 1.00 3.21 O ATOM 329 CG2 THR A 42 4.724 -2.656 -5.972 1.00 65.31 C ATOM 0 H THR A 42 8.035 -0.113 -4.792 1.00 71.21 H new ATOM 0 HA THR A 42 5.210 -0.730 -4.138 1.00 54.53 H new ATOM 0 HB THR A 42 6.789 -2.138 -6.312 1.00 52.40 H new ATOM 0 HG1 THR A 42 5.364 -0.923 -7.776 1.00 3.21 H new ATOM 0 HG21 THR A 42 4.562 -3.033 -6.982 1.00 65.31 H new ATOM 0 HG22 THR A 42 4.979 -3.485 -5.312 1.00 65.31 H new ATOM 0 HG23 THR A 42 3.814 -2.174 -5.614 1.00 65.31 H new ATOM 337 N ILE A 43 6.018 -2.802 -2.850 1.00 1.44 N ATOM 338 CA ILE A 43 6.464 -3.914 -1.988 1.00 23.32 C ATOM 339 C ILE A 43 5.735 -5.212 -2.390 1.00 31.11 C ATOM 340 O ILE A 43 4.785 -5.177 -3.181 1.00 44.24 O ATOM 341 CB ILE A 43 6.225 -3.592 -0.462 1.00 42.31 C ATOM 342 CG1 ILE A 43 4.724 -3.252 -0.201 1.00 74.21 C ATOM 343 CG2 ILE A 43 7.157 -2.449 0.019 1.00 25.03 C ATOM 344 CD1 ILE A 43 4.382 -2.944 1.241 1.00 32.31 C ATOM 0 H ILE A 43 5.022 -2.600 -2.764 1.00 1.44 H new ATOM 0 HA ILE A 43 7.536 -4.048 -2.130 1.00 23.32 H new ATOM 0 HB ILE A 43 6.473 -4.481 0.118 1.00 42.31 H new ATOM 0 HG12 ILE A 43 4.448 -2.395 -0.816 1.00 74.21 H new ATOM 0 HG13 ILE A 43 4.113 -4.092 -0.533 1.00 74.21 H new ATOM 0 HG21 ILE A 43 6.971 -2.248 1.074 1.00 25.03 H new ATOM 0 HG22 ILE A 43 8.197 -2.746 -0.116 1.00 25.03 H new ATOM 0 HG23 ILE A 43 6.959 -1.549 -0.563 1.00 25.03 H new ATOM 0 HD11 ILE A 43 3.318 -2.720 1.323 1.00 32.31 H new ATOM 0 HD12 ILE A 43 4.620 -3.806 1.864 1.00 32.31 H new ATOM 0 HD13 ILE A 43 4.961 -2.083 1.576 1.00 32.31 H new ATOM 356 N SER A 44 6.188 -6.345 -1.834 1.00 42.02 N ATOM 357 CA SER A 44 5.651 -7.683 -2.145 1.00 62.23 C ATOM 358 C SER A 44 5.874 -8.632 -0.954 1.00 74.21 C ATOM 359 O SER A 44 6.895 -8.530 -0.265 1.00 74.21 O ATOM 360 CB SER A 44 6.314 -8.233 -3.430 1.00 71.21 C ATOM 361 OG SER A 44 7.728 -8.176 -3.344 1.00 42.50 O ATOM 0 H SER A 44 6.944 -6.361 -1.149 1.00 42.02 H new ATOM 0 HA SER A 44 4.578 -7.609 -2.321 1.00 62.23 H new ATOM 0 HB2 SER A 44 5.998 -9.264 -3.592 1.00 71.21 H new ATOM 0 HB3 SER A 44 5.976 -7.657 -4.291 1.00 71.21 H new ATOM 0 HG SER A 44 8.120 -8.531 -4.169 1.00 42.50 H new ATOM 367 N THR A 45 4.921 -9.548 -0.722 1.00 20.14 N ATOM 368 CA THR A 45 4.952 -10.465 0.425 1.00 12.32 C ATOM 369 C THR A 45 5.930 -11.632 0.183 1.00 50.44 C ATOM 370 O THR A 45 5.825 -12.335 -0.833 1.00 73.03 O ATOM 371 CB THR A 45 3.520 -11.012 0.737 1.00 32.24 C ATOM 372 OG1 THR A 45 2.961 -11.670 -0.414 1.00 41.42 O ATOM 373 CG2 THR A 45 2.566 -9.891 1.176 1.00 0.22 C ATOM 0 H THR A 45 4.108 -9.673 -1.325 1.00 20.14 H new ATOM 0 HA THR A 45 5.305 -9.901 1.288 1.00 12.32 H new ATOM 0 HB THR A 45 3.628 -11.725 1.555 1.00 32.24 H new ATOM 0 HG1 THR A 45 3.682 -12.069 -0.945 1.00 41.42 H new ATOM 0 HG21 THR A 45 1.582 -10.311 1.383 1.00 0.22 H new ATOM 0 HG22 THR A 45 2.954 -9.415 2.076 1.00 0.22 H new ATOM 0 HG23 THR A 45 2.484 -9.151 0.380 1.00 0.22 H new ATOM 381 N THR A 46 6.883 -11.815 1.119 1.00 61.33 N ATOM 382 CA THR A 46 7.871 -12.894 1.067 1.00 70.02 C ATOM 383 C THR A 46 7.178 -14.245 1.310 1.00 23.03 C ATOM 384 O THR A 46 6.566 -14.465 2.366 1.00 43.15 O ATOM 385 CB THR A 46 9.007 -12.665 2.118 1.00 1.31 C ATOM 386 OG1 THR A 46 9.619 -11.388 1.875 1.00 1.25 O ATOM 387 CG2 THR A 46 10.095 -13.768 2.073 1.00 53.34 C ATOM 0 H THR A 46 6.983 -11.211 1.935 1.00 61.33 H new ATOM 0 HA THR A 46 8.328 -12.900 0.077 1.00 70.02 H new ATOM 0 HB THR A 46 8.550 -12.700 3.107 1.00 1.31 H new ATOM 0 HG1 THR A 46 10.331 -11.236 2.531 1.00 1.25 H new ATOM 0 HG21 THR A 46 10.857 -13.558 2.823 1.00 53.34 H new ATOM 0 HG22 THR A 46 9.640 -14.737 2.280 1.00 53.34 H new ATOM 0 HG23 THR A 46 10.554 -13.786 1.085 1.00 53.34 H new ATOM 395 N GLY A 47 7.255 -15.120 0.309 1.00 32.53 N ATOM 396 CA GLY A 47 6.636 -16.436 0.373 1.00 32.35 C ATOM 397 C GLY A 47 5.167 -16.400 -0.034 1.00 31.45 C ATOM 398 O GLY A 47 4.822 -15.800 -1.062 1.00 1.40 O ATOM 0 H GLY A 47 7.747 -14.935 -0.565 1.00 32.53 H new ATOM 0 HA2 GLY A 47 7.176 -17.122 -0.280 1.00 32.35 H new ATOM 0 HA3 GLY A 47 6.721 -16.827 1.387 1.00 32.35 H new ATOM 402 N GLU A 48 4.298 -17.028 0.780 1.00 13.42 N ATOM 403 CA GLU A 48 2.859 -17.124 0.503 1.00 15.33 C ATOM 404 C GLU A 48 2.082 -17.374 1.814 1.00 70.53 C ATOM 405 O GLU A 48 2.427 -18.266 2.597 1.00 33.03 O ATOM 406 CB GLU A 48 2.571 -18.247 -0.546 1.00 52.24 C ATOM 407 CG GLU A 48 3.165 -19.630 -0.190 1.00 41.02 C ATOM 408 CD GLU A 48 2.806 -20.726 -1.208 1.00 41.43 C ATOM 409 OE1 GLU A 48 1.695 -21.292 -1.117 1.00 31.41 O ATOM 410 OE2 GLU A 48 3.624 -21.026 -2.106 1.00 3.25 O ATOM 0 H GLU A 48 4.578 -17.483 1.649 1.00 13.42 H new ATOM 0 HA GLU A 48 2.520 -16.179 0.078 1.00 15.33 H new ATOM 0 HB2 GLU A 48 1.492 -18.349 -0.662 1.00 52.24 H new ATOM 0 HB3 GLU A 48 2.968 -17.934 -1.512 1.00 52.24 H new ATOM 0 HG2 GLU A 48 4.250 -19.546 -0.124 1.00 41.02 H new ATOM 0 HG3 GLU A 48 2.808 -19.928 0.796 1.00 41.02 H new ATOM 417 N MET A 49 1.074 -16.524 2.070 1.00 33.11 N ATOM 418 CA MET A 49 0.080 -16.715 3.147 1.00 22.10 C ATOM 419 C MET A 49 -1.270 -16.132 2.705 1.00 5.42 C ATOM 420 O MET A 49 -1.421 -15.658 1.564 1.00 63.32 O ATOM 421 CB MET A 49 0.544 -16.128 4.545 1.00 70.11 C ATOM 422 CG MET A 49 1.667 -15.078 4.525 1.00 24.51 C ATOM 423 SD MET A 49 1.249 -13.577 3.621 1.00 22.42 S ATOM 424 CE MET A 49 2.699 -12.576 3.961 1.00 32.53 C ATOM 0 H MET A 49 0.922 -15.673 1.529 1.00 33.11 H new ATOM 0 HA MET A 49 -0.025 -17.787 3.312 1.00 22.10 H new ATOM 0 HB2 MET A 49 -0.325 -15.685 5.031 1.00 70.11 H new ATOM 0 HB3 MET A 49 0.869 -16.960 5.170 1.00 70.11 H new ATOM 0 HG2 MET A 49 1.921 -14.813 5.551 1.00 24.51 H new ATOM 0 HG3 MET A 49 2.558 -15.522 4.080 1.00 24.51 H new ATOM 0 HE1 MET A 49 2.566 -11.584 3.529 1.00 32.53 H new ATOM 0 HE2 MET A 49 2.835 -12.487 5.039 1.00 32.53 H new ATOM 0 HE3 MET A 49 3.578 -13.048 3.522 1.00 32.53 H new ATOM 434 N SER A 50 -2.261 -16.229 3.600 1.00 74.43 N ATOM 435 CA SER A 50 -3.595 -15.658 3.394 1.00 52.25 C ATOM 436 C SER A 50 -3.494 -14.121 3.243 1.00 44.25 C ATOM 437 O SER A 50 -2.808 -13.495 4.047 1.00 23.12 O ATOM 438 CB SER A 50 -4.492 -16.039 4.596 1.00 13.01 C ATOM 439 OG SER A 50 -3.921 -15.624 5.830 1.00 53.33 O ATOM 0 H SER A 50 -2.157 -16.710 4.494 1.00 74.43 H new ATOM 0 HA SER A 50 -4.036 -16.056 2.480 1.00 52.25 H new ATOM 0 HB2 SER A 50 -5.474 -15.581 4.477 1.00 13.01 H new ATOM 0 HB3 SER A 50 -4.643 -17.118 4.610 1.00 13.01 H new ATOM 0 HG SER A 50 -4.514 -15.879 6.567 1.00 53.33 H new ATOM 445 N PRO A 51 -4.140 -13.501 2.189 1.00 42.03 N ATOM 446 CA PRO A 51 -4.203 -12.020 2.001 1.00 42.00 C ATOM 447 C PRO A 51 -4.519 -11.206 3.282 1.00 23.40 C ATOM 448 O PRO A 51 -4.080 -10.068 3.397 1.00 62.41 O ATOM 449 CB PRO A 51 -5.320 -11.849 0.950 1.00 34.34 C ATOM 450 CG PRO A 51 -5.215 -13.075 0.105 1.00 51.23 C ATOM 451 CD PRO A 51 -4.790 -14.199 1.043 1.00 60.34 C ATOM 0 HA PRO A 51 -3.230 -11.630 1.703 1.00 42.00 H new ATOM 0 HB2 PRO A 51 -6.301 -11.771 1.419 1.00 34.34 H new ATOM 0 HB3 PRO A 51 -5.177 -10.944 0.359 1.00 34.34 H new ATOM 0 HG2 PRO A 51 -6.169 -13.304 -0.370 1.00 51.23 H new ATOM 0 HG3 PRO A 51 -4.486 -12.937 -0.693 1.00 51.23 H new ATOM 0 HD2 PRO A 51 -5.647 -14.788 1.371 1.00 60.34 H new ATOM 0 HD3 PRO A 51 -4.100 -14.886 0.553 1.00 60.34 H new ATOM 459 N LEU A 52 -5.270 -11.814 4.227 1.00 33.51 N ATOM 460 CA LEU A 52 -5.602 -11.198 5.532 1.00 21.51 C ATOM 461 C LEU A 52 -4.312 -10.980 6.356 1.00 74.12 C ATOM 462 O LEU A 52 -4.071 -9.880 6.866 1.00 73.41 O ATOM 463 CB LEU A 52 -6.633 -12.098 6.290 1.00 44.10 C ATOM 464 CG LEU A 52 -7.412 -11.489 7.512 1.00 53.05 C ATOM 465 CD1 LEU A 52 -6.567 -11.399 8.801 1.00 23.53 C ATOM 466 CD2 LEU A 52 -8.028 -10.124 7.143 1.00 72.11 C ATOM 0 H LEU A 52 -5.664 -12.747 4.106 1.00 33.51 H new ATOM 0 HA LEU A 52 -6.061 -10.222 5.376 1.00 21.51 H new ATOM 0 HB2 LEU A 52 -7.371 -12.438 5.564 1.00 44.10 H new ATOM 0 HB3 LEU A 52 -6.103 -12.982 6.644 1.00 44.10 H new ATOM 0 HG LEU A 52 -8.219 -12.186 7.740 1.00 53.05 H new ATOM 0 HD11 LEU A 52 -7.169 -10.970 9.602 1.00 23.53 H new ATOM 0 HD12 LEU A 52 -6.237 -12.397 9.090 1.00 23.53 H new ATOM 0 HD13 LEU A 52 -5.697 -10.767 8.622 1.00 23.53 H new ATOM 0 HD21 LEU A 52 -8.562 -9.721 8.004 1.00 72.11 H new ATOM 0 HD22 LEU A 52 -7.236 -9.434 6.852 1.00 72.11 H new ATOM 0 HD23 LEU A 52 -8.722 -10.251 6.312 1.00 72.11 H new ATOM 478 N ASP A 53 -3.469 -12.030 6.445 1.00 62.24 N ATOM 479 CA ASP A 53 -2.160 -11.955 7.140 1.00 1.10 C ATOM 480 C ASP A 53 -1.169 -11.099 6.321 1.00 40.31 C ATOM 481 O ASP A 53 -0.352 -10.362 6.887 1.00 41.22 O ATOM 482 CB ASP A 53 -1.578 -13.378 7.361 1.00 71.45 C ATOM 483 CG ASP A 53 -0.262 -13.381 8.164 1.00 72.23 C ATOM 484 OD1 ASP A 53 -0.318 -13.358 9.416 1.00 31.45 O ATOM 485 OD2 ASP A 53 0.828 -13.395 7.552 1.00 42.21 O ATOM 0 H ASP A 53 -3.670 -12.946 6.043 1.00 62.24 H new ATOM 0 HA ASP A 53 -2.312 -11.487 8.112 1.00 1.10 H new ATOM 0 HB2 ASP A 53 -2.315 -13.987 7.883 1.00 71.45 H new ATOM 0 HB3 ASP A 53 -1.405 -13.847 6.392 1.00 71.45 H new ATOM 490 N ALA A 54 -1.287 -11.200 4.991 1.00 3.54 N ATOM 491 CA ALA A 54 -0.440 -10.475 4.029 1.00 25.31 C ATOM 492 C ALA A 54 -0.593 -8.951 4.172 1.00 62.22 C ATOM 493 O ALA A 54 0.383 -8.225 3.994 1.00 34.33 O ATOM 494 CB ALA A 54 -0.762 -10.935 2.594 1.00 14.43 C ATOM 0 H ALA A 54 -1.984 -11.796 4.544 1.00 3.54 H new ATOM 0 HA ALA A 54 0.602 -10.711 4.247 1.00 25.31 H new ATOM 0 HB1 ALA A 54 -0.131 -10.394 1.888 1.00 14.43 H new ATOM 0 HB2 ALA A 54 -0.573 -12.005 2.504 1.00 14.43 H new ATOM 0 HB3 ALA A 54 -1.810 -10.732 2.373 1.00 14.43 H new ATOM 500 N ARG A 55 -1.823 -8.499 4.535 1.00 33.34 N ATOM 501 CA ARG A 55 -2.115 -7.077 4.844 1.00 55.44 C ATOM 502 C ARG A 55 -1.125 -6.538 5.878 1.00 3.00 C ATOM 503 O ARG A 55 -0.525 -5.504 5.665 1.00 55.13 O ATOM 504 CB ARG A 55 -3.559 -6.885 5.389 1.00 1.25 C ATOM 505 CG ARG A 55 -4.684 -7.145 4.368 1.00 73.43 C ATOM 506 CD ARG A 55 -6.080 -7.043 5.008 1.00 55.04 C ATOM 507 NE ARG A 55 -7.154 -7.415 4.076 1.00 73.10 N ATOM 508 CZ ARG A 55 -8.466 -7.421 4.370 1.00 62.53 C ATOM 509 NH1 ARG A 55 -8.902 -7.060 5.572 1.00 64.20 N ATOM 510 NH2 ARG A 55 -9.336 -7.804 3.459 1.00 74.22 N ATOM 0 H ARG A 55 -2.636 -9.109 4.621 1.00 33.34 H new ATOM 0 HA ARG A 55 -2.018 -6.526 3.909 1.00 55.44 H new ATOM 0 HB2 ARG A 55 -3.701 -7.551 6.240 1.00 1.25 H new ATOM 0 HB3 ARG A 55 -3.657 -5.866 5.762 1.00 1.25 H new ATOM 0 HG2 ARG A 55 -4.606 -6.426 3.552 1.00 73.43 H new ATOM 0 HG3 ARG A 55 -4.556 -8.136 3.933 1.00 73.43 H new ATOM 0 HD2 ARG A 55 -6.123 -7.690 5.884 1.00 55.04 H new ATOM 0 HD3 ARG A 55 -6.243 -6.023 5.357 1.00 55.04 H new ATOM 0 HE ARG A 55 -6.883 -7.690 3.132 1.00 73.10 H new ATOM 0 HH11 ARG A 55 -8.238 -6.772 6.290 1.00 64.20 H new ATOM 0 HH12 ARG A 55 -9.901 -7.071 5.777 1.00 64.20 H new ATOM 0 HH21 ARG A 55 -9.013 -8.094 2.536 1.00 74.22 H new ATOM 0 HH22 ARG A 55 -10.333 -7.811 3.676 1.00 74.22 H new ATOM 524 N GLU A 56 -0.930 -7.319 6.957 1.00 75.55 N ATOM 525 CA GLU A 56 -0.095 -6.942 8.115 1.00 31.15 C ATOM 526 C GLU A 56 1.388 -6.818 7.726 1.00 21.50 C ATOM 527 O GLU A 56 2.096 -5.926 8.218 1.00 63.44 O ATOM 528 CB GLU A 56 -0.284 -7.991 9.242 1.00 63.40 C ATOM 529 CG GLU A 56 -1.759 -8.241 9.634 1.00 13.50 C ATOM 530 CD GLU A 56 -2.501 -6.956 10.050 1.00 71.13 C ATOM 531 OE1 GLU A 56 -2.331 -6.509 11.202 1.00 74.05 O ATOM 532 OE2 GLU A 56 -3.255 -6.390 9.222 1.00 15.42 O ATOM 0 H GLU A 56 -1.353 -8.242 7.051 1.00 75.55 H new ATOM 0 HA GLU A 56 -0.414 -5.963 8.472 1.00 31.15 H new ATOM 0 HB2 GLU A 56 0.161 -8.934 8.924 1.00 63.40 H new ATOM 0 HB3 GLU A 56 0.264 -7.662 10.125 1.00 63.40 H new ATOM 0 HG2 GLU A 56 -2.280 -8.698 8.792 1.00 13.50 H new ATOM 0 HG3 GLU A 56 -1.794 -8.956 10.456 1.00 13.50 H new ATOM 539 N ASP A 57 1.839 -7.708 6.823 1.00 24.33 N ATOM 540 CA ASP A 57 3.213 -7.688 6.290 1.00 21.34 C ATOM 541 C ASP A 57 3.436 -6.423 5.453 1.00 34.22 C ATOM 542 O ASP A 57 4.440 -5.717 5.628 1.00 12.15 O ATOM 543 CB ASP A 57 3.476 -8.958 5.442 1.00 45.31 C ATOM 544 CG ASP A 57 4.889 -9.028 4.835 1.00 53.31 C ATOM 545 OD1 ASP A 57 5.872 -8.694 5.535 1.00 11.01 O ATOM 546 OD2 ASP A 57 5.027 -9.448 3.671 1.00 74.24 O ATOM 0 H ASP A 57 1.263 -8.459 6.443 1.00 24.33 H new ATOM 0 HA ASP A 57 3.916 -7.679 7.123 1.00 21.34 H new ATOM 0 HB2 ASP A 57 3.316 -9.838 6.066 1.00 45.31 H new ATOM 0 HB3 ASP A 57 2.744 -9.002 4.636 1.00 45.31 H new ATOM 551 N LEU A 58 2.456 -6.135 4.584 1.00 51.43 N ATOM 552 CA LEU A 58 2.464 -4.951 3.717 1.00 15.21 C ATOM 553 C LEU A 58 2.387 -3.644 4.549 1.00 1.42 C ATOM 554 O LEU A 58 3.019 -2.649 4.198 1.00 20.33 O ATOM 555 CB LEU A 58 1.297 -5.049 2.700 1.00 51.42 C ATOM 556 CG LEU A 58 1.361 -6.249 1.695 1.00 34.20 C ATOM 557 CD1 LEU A 58 0.049 -6.391 0.903 1.00 5.21 C ATOM 558 CD2 LEU A 58 2.571 -6.130 0.737 1.00 61.12 C ATOM 0 H LEU A 58 1.631 -6.722 4.463 1.00 51.43 H new ATOM 0 HA LEU A 58 3.405 -4.919 3.168 1.00 15.21 H new ATOM 0 HB2 LEU A 58 0.362 -5.116 3.256 1.00 51.42 H new ATOM 0 HB3 LEU A 58 1.262 -4.122 2.127 1.00 51.42 H new ATOM 0 HG LEU A 58 1.496 -7.154 2.288 1.00 34.20 H new ATOM 0 HD11 LEU A 58 0.128 -7.233 0.215 1.00 5.21 H new ATOM 0 HD12 LEU A 58 -0.776 -6.563 1.594 1.00 5.21 H new ATOM 0 HD13 LEU A 58 -0.136 -5.477 0.338 1.00 5.21 H new ATOM 0 HD21 LEU A 58 2.581 -6.981 0.056 1.00 61.12 H new ATOM 0 HD22 LEU A 58 2.491 -5.207 0.163 1.00 61.12 H new ATOM 0 HD23 LEU A 58 3.494 -6.119 1.316 1.00 61.12 H new ATOM 570 N ILE A 59 1.625 -3.679 5.668 1.00 50.23 N ATOM 571 CA ILE A 59 1.537 -2.559 6.635 1.00 33.13 C ATOM 572 C ILE A 59 2.902 -2.318 7.299 1.00 74.14 C ATOM 573 O ILE A 59 3.331 -1.172 7.423 1.00 21.12 O ATOM 574 CB ILE A 59 0.439 -2.824 7.750 1.00 55.11 C ATOM 575 CG1 ILE A 59 -0.995 -2.812 7.130 1.00 32.12 C ATOM 576 CG2 ILE A 59 0.529 -1.812 8.927 1.00 53.33 C ATOM 577 CD1 ILE A 59 -2.104 -3.267 8.070 1.00 64.44 C ATOM 0 H ILE A 59 1.054 -4.484 5.926 1.00 50.23 H new ATOM 0 HA ILE A 59 1.241 -1.671 6.076 1.00 33.13 H new ATOM 0 HB ILE A 59 0.641 -3.813 8.160 1.00 55.11 H new ATOM 0 HG12 ILE A 59 -1.219 -1.801 6.789 1.00 32.12 H new ATOM 0 HG13 ILE A 59 -0.999 -3.454 6.249 1.00 32.12 H new ATOM 0 HG21 ILE A 59 -0.244 -2.038 9.661 1.00 53.33 H new ATOM 0 HG22 ILE A 59 1.509 -1.887 9.397 1.00 53.33 H new ATOM 0 HG23 ILE A 59 0.385 -0.800 8.549 1.00 53.33 H new ATOM 0 HD11 ILE A 59 -3.061 -3.224 7.551 1.00 64.44 H new ATOM 0 HD12 ILE A 59 -1.911 -4.290 8.392 1.00 64.44 H new ATOM 0 HD13 ILE A 59 -2.134 -2.612 8.941 1.00 64.44 H new ATOM 589 N LYS A 60 3.570 -3.417 7.718 1.00 14.01 N ATOM 590 CA LYS A 60 4.887 -3.354 8.388 1.00 44.24 C ATOM 591 C LYS A 60 5.940 -2.714 7.461 1.00 23.20 C ATOM 592 O LYS A 60 6.643 -1.775 7.868 1.00 44.32 O ATOM 593 CB LYS A 60 5.355 -4.774 8.824 1.00 4.03 C ATOM 594 CG LYS A 60 6.738 -4.797 9.525 1.00 24.20 C ATOM 595 CD LYS A 60 7.251 -6.211 9.906 1.00 33.50 C ATOM 596 CE LYS A 60 7.500 -7.149 8.697 1.00 24.21 C ATOM 597 NZ LYS A 60 6.243 -7.730 8.162 1.00 75.22 N ATOM 0 H LYS A 60 3.214 -4.366 7.602 1.00 14.01 H new ATOM 0 HA LYS A 60 4.780 -2.734 9.278 1.00 44.24 H new ATOM 0 HB2 LYS A 60 4.611 -5.199 9.498 1.00 4.03 H new ATOM 0 HB3 LYS A 60 5.394 -5.418 7.945 1.00 4.03 H new ATOM 0 HG2 LYS A 60 7.470 -4.325 8.870 1.00 24.20 H new ATOM 0 HG3 LYS A 60 6.682 -4.191 10.429 1.00 24.20 H new ATOM 0 HD2 LYS A 60 8.179 -6.108 10.468 1.00 33.50 H new ATOM 0 HD3 LYS A 60 6.526 -6.680 10.571 1.00 33.50 H new ATOM 0 HE2 LYS A 60 8.005 -6.593 7.907 1.00 24.21 H new ATOM 0 HE3 LYS A 60 8.170 -7.954 8.998 1.00 24.21 H new ATOM 0 HZ1 LYS A 60 6.235 -8.756 8.332 1.00 75.22 H new ATOM 0 HZ2 LYS A 60 5.428 -7.293 8.639 1.00 75.22 H new ATOM 0 HZ3 LYS A 60 6.184 -7.548 7.140 1.00 75.22 H new ATOM 611 N LYS A 61 6.015 -3.218 6.205 1.00 22.20 N ATOM 612 CA LYS A 61 6.965 -2.711 5.190 1.00 50.11 C ATOM 613 C LYS A 61 6.688 -1.231 4.882 1.00 55.42 C ATOM 614 O LYS A 61 7.595 -0.396 4.944 1.00 42.52 O ATOM 615 CB LYS A 61 6.888 -3.538 3.877 1.00 64.34 C ATOM 616 CG LYS A 61 7.227 -5.037 4.019 1.00 2.23 C ATOM 617 CD LYS A 61 7.221 -5.762 2.650 1.00 54.43 C ATOM 618 CE LYS A 61 7.393 -7.283 2.762 1.00 61.32 C ATOM 619 NZ LYS A 61 8.649 -7.674 3.449 1.00 24.03 N ATOM 0 H LYS A 61 5.424 -3.980 5.871 1.00 22.20 H new ATOM 0 HA LYS A 61 7.968 -2.812 5.604 1.00 50.11 H new ATOM 0 HB2 LYS A 61 5.881 -3.447 3.469 1.00 64.34 H new ATOM 0 HB3 LYS A 61 7.568 -3.096 3.149 1.00 64.34 H new ATOM 0 HG2 LYS A 61 8.207 -5.145 4.483 1.00 2.23 H new ATOM 0 HG3 LYS A 61 6.505 -5.511 4.684 1.00 2.23 H new ATOM 0 HD2 LYS A 61 6.283 -5.547 2.138 1.00 54.43 H new ATOM 0 HD3 LYS A 61 8.022 -5.358 2.031 1.00 54.43 H new ATOM 0 HE2 LYS A 61 6.544 -7.701 3.303 1.00 61.32 H new ATOM 0 HE3 LYS A 61 7.380 -7.719 1.763 1.00 61.32 H new ATOM 0 HZ1 LYS A 61 8.711 -8.711 3.495 1.00 24.03 H new ATOM 0 HZ2 LYS A 61 9.464 -7.302 2.921 1.00 24.03 H new ATOM 0 HZ3 LYS A 61 8.653 -7.284 4.413 1.00 24.03 H new ATOM 633 N ALA A 62 5.407 -0.918 4.596 1.00 33.11 N ATOM 634 CA ALA A 62 4.969 0.444 4.231 1.00 31.34 C ATOM 635 C ALA A 62 5.215 1.450 5.364 1.00 53.04 C ATOM 636 O ALA A 62 5.591 2.582 5.111 1.00 65.32 O ATOM 637 CB ALA A 62 3.488 0.441 3.838 1.00 21.50 C ATOM 0 H ALA A 62 4.650 -1.601 4.612 1.00 33.11 H new ATOM 0 HA ALA A 62 5.567 0.760 3.376 1.00 31.34 H new ATOM 0 HB1 ALA A 62 3.180 1.452 3.572 1.00 21.50 H new ATOM 0 HB2 ALA A 62 3.339 -0.220 2.984 1.00 21.50 H new ATOM 0 HB3 ALA A 62 2.889 0.089 4.678 1.00 21.50 H new ATOM 643 N ASP A 63 5.021 1.010 6.617 1.00 42.20 N ATOM 644 CA ASP A 63 5.252 1.855 7.810 1.00 20.20 C ATOM 645 C ASP A 63 6.752 2.128 7.971 1.00 5.32 C ATOM 646 O ASP A 63 7.162 3.256 8.263 1.00 74.20 O ATOM 647 CB ASP A 63 4.696 1.166 9.081 1.00 63.42 C ATOM 648 CG ASP A 63 4.827 2.029 10.351 1.00 12.01 C ATOM 649 OD1 ASP A 63 3.943 2.876 10.595 1.00 45.34 O ATOM 650 OD2 ASP A 63 5.817 1.871 11.095 1.00 34.02 O ATOM 0 H ASP A 63 4.702 0.066 6.836 1.00 42.20 H new ATOM 0 HA ASP A 63 4.728 2.801 7.675 1.00 20.20 H new ATOM 0 HB2 ASP A 63 3.645 0.922 8.923 1.00 63.42 H new ATOM 0 HB3 ASP A 63 5.222 0.224 9.235 1.00 63.42 H new ATOM 655 N GLU A 64 7.556 1.079 7.738 1.00 5.52 N ATOM 656 CA GLU A 64 9.028 1.164 7.721 1.00 42.14 C ATOM 657 C GLU A 64 9.521 2.107 6.595 1.00 30.22 C ATOM 658 O GLU A 64 10.573 2.740 6.721 1.00 23.43 O ATOM 659 CB GLU A 64 9.621 -0.260 7.558 1.00 14.42 C ATOM 660 CG GLU A 64 11.159 -0.344 7.512 1.00 54.24 C ATOM 661 CD GLU A 64 11.671 -1.793 7.542 1.00 43.14 C ATOM 662 OE1 GLU A 64 11.661 -2.467 6.485 1.00 14.24 O ATOM 663 OE2 GLU A 64 12.056 -2.277 8.632 1.00 41.24 O ATOM 0 H GLU A 64 7.202 0.140 7.555 1.00 5.52 H new ATOM 0 HA GLU A 64 9.371 1.587 8.665 1.00 42.14 H new ATOM 0 HB2 GLU A 64 9.267 -0.877 8.383 1.00 14.42 H new ATOM 0 HB3 GLU A 64 9.224 -0.696 6.641 1.00 14.42 H new ATOM 0 HG2 GLU A 64 11.519 0.147 6.608 1.00 54.24 H new ATOM 0 HG3 GLU A 64 11.575 0.202 8.359 1.00 54.24 H new ATOM 670 N LYS A 65 8.737 2.193 5.503 1.00 64.03 N ATOM 671 CA LYS A 65 9.001 3.136 4.388 1.00 30.25 C ATOM 672 C LYS A 65 8.325 4.510 4.625 1.00 21.21 C ATOM 673 O LYS A 65 8.560 5.447 3.860 1.00 40.44 O ATOM 674 CB LYS A 65 8.499 2.522 3.056 1.00 14.20 C ATOM 675 CG LYS A 65 9.134 1.160 2.699 1.00 44.53 C ATOM 676 CD LYS A 65 10.668 1.230 2.531 1.00 72.31 C ATOM 677 CE LYS A 65 11.280 -0.127 2.147 1.00 22.35 C ATOM 678 NZ LYS A 65 12.742 -0.027 1.929 1.00 40.22 N ATOM 0 H LYS A 65 7.907 1.617 5.365 1.00 64.03 H new ATOM 0 HA LYS A 65 10.077 3.302 4.336 1.00 30.25 H new ATOM 0 HB2 LYS A 65 7.417 2.401 3.111 1.00 14.20 H new ATOM 0 HB3 LYS A 65 8.700 3.225 2.248 1.00 14.20 H new ATOM 0 HG2 LYS A 65 8.893 0.438 3.479 1.00 44.53 H new ATOM 0 HG3 LYS A 65 8.690 0.790 1.775 1.00 44.53 H new ATOM 0 HD2 LYS A 65 10.913 1.966 1.765 1.00 72.31 H new ATOM 0 HD3 LYS A 65 11.117 1.577 3.462 1.00 72.31 H new ATOM 0 HE2 LYS A 65 11.078 -0.853 2.935 1.00 22.35 H new ATOM 0 HE3 LYS A 65 10.802 -0.499 1.241 1.00 22.35 H new ATOM 0 HZ1 LYS A 65 13.119 -0.961 1.672 1.00 40.22 H new ATOM 0 HZ2 LYS A 65 12.933 0.647 1.160 1.00 40.22 H new ATOM 0 HZ3 LYS A 65 13.201 0.304 2.802 1.00 40.22 H new ATOM 692 N GLY A 66 7.476 4.603 5.672 1.00 62.20 N ATOM 693 CA GLY A 66 6.751 5.842 6.012 1.00 32.44 C ATOM 694 C GLY A 66 5.526 6.119 5.131 1.00 22.11 C ATOM 695 O GLY A 66 4.930 7.193 5.222 1.00 54.13 O ATOM 0 H GLY A 66 7.276 3.825 6.300 1.00 62.20 H new ATOM 0 HA2 GLY A 66 6.431 5.788 7.052 1.00 32.44 H new ATOM 0 HA3 GLY A 66 7.438 6.684 5.934 1.00 32.44 H new ATOM 699 N ALA A 67 5.164 5.146 4.276 1.00 34.42 N ATOM 700 CA ALA A 67 4.017 5.239 3.353 1.00 23.42 C ATOM 701 C ALA A 67 2.674 5.302 4.100 1.00 40.15 C ATOM 702 O ALA A 67 2.399 4.462 4.960 1.00 60.23 O ATOM 703 CB ALA A 67 4.017 4.055 2.391 1.00 3.15 C ATOM 0 H ALA A 67 5.666 4.261 4.205 1.00 34.42 H new ATOM 0 HA ALA A 67 4.128 6.168 2.794 1.00 23.42 H new ATOM 0 HB1 ALA A 67 3.166 4.135 1.715 1.00 3.15 H new ATOM 0 HB2 ALA A 67 4.941 4.056 1.813 1.00 3.15 H new ATOM 0 HB3 ALA A 67 3.944 3.126 2.957 1.00 3.15 H new ATOM 709 N ASP A 68 1.834 6.275 3.713 1.00 33.42 N ATOM 710 CA ASP A 68 0.536 6.539 4.359 1.00 3.41 C ATOM 711 C ASP A 68 -0.541 5.564 3.872 1.00 63.22 C ATOM 712 O ASP A 68 -1.462 5.241 4.624 1.00 24.15 O ATOM 713 CB ASP A 68 0.100 8.001 4.116 1.00 1.30 C ATOM 714 CG ASP A 68 0.984 9.007 4.865 1.00 32.44 C ATOM 715 OD1 ASP A 68 0.705 9.286 6.052 1.00 64.14 O ATOM 716 OD2 ASP A 68 1.974 9.506 4.280 1.00 54.34 O ATOM 0 H ASP A 68 2.037 6.906 2.938 1.00 33.42 H new ATOM 0 HA ASP A 68 0.658 6.385 5.431 1.00 3.41 H new ATOM 0 HB2 ASP A 68 0.135 8.215 3.048 1.00 1.30 H new ATOM 0 HB3 ASP A 68 -0.936 8.126 4.432 1.00 1.30 H new ATOM 721 N VAL A 69 -0.427 5.093 2.613 1.00 40.51 N ATOM 722 CA VAL A 69 -1.372 4.113 2.039 1.00 15.52 C ATOM 723 C VAL A 69 -0.610 2.923 1.433 1.00 42.20 C ATOM 724 O VAL A 69 0.413 3.098 0.751 1.00 51.11 O ATOM 725 CB VAL A 69 -2.311 4.742 0.933 1.00 30.32 C ATOM 726 CG1 VAL A 69 -3.308 3.696 0.359 1.00 10.05 C ATOM 727 CG2 VAL A 69 -3.083 5.961 1.477 1.00 11.33 C ATOM 0 H VAL A 69 0.314 5.377 1.972 1.00 40.51 H new ATOM 0 HA VAL A 69 -2.004 3.778 2.862 1.00 15.52 H new ATOM 0 HB VAL A 69 -1.661 5.074 0.123 1.00 30.32 H new ATOM 0 HG11 VAL A 69 -3.935 4.168 -0.398 1.00 10.05 H new ATOM 0 HG12 VAL A 69 -2.753 2.873 -0.091 1.00 10.05 H new ATOM 0 HG13 VAL A 69 -3.936 3.313 1.163 1.00 10.05 H new ATOM 0 HG21 VAL A 69 -3.719 6.369 0.691 1.00 11.33 H new ATOM 0 HG22 VAL A 69 -3.701 5.653 2.321 1.00 11.33 H new ATOM 0 HG23 VAL A 69 -2.376 6.723 1.804 1.00 11.33 H new ATOM 737 N VAL A 70 -1.143 1.727 1.706 1.00 54.13 N ATOM 738 CA VAL A 70 -0.762 0.471 1.060 1.00 65.52 C ATOM 739 C VAL A 70 -1.834 0.159 0.000 1.00 21.21 C ATOM 740 O VAL A 70 -2.990 -0.160 0.350 1.00 30.32 O ATOM 741 CB VAL A 70 -0.702 -0.719 2.085 1.00 72.04 C ATOM 742 CG1 VAL A 70 -0.068 -1.974 1.444 1.00 43.35 C ATOM 743 CG2 VAL A 70 0.024 -0.323 3.390 1.00 62.45 C ATOM 0 H VAL A 70 -1.875 1.605 2.406 1.00 54.13 H new ATOM 0 HA VAL A 70 0.230 0.580 0.622 1.00 65.52 H new ATOM 0 HB VAL A 70 -1.729 -0.964 2.356 1.00 72.04 H new ATOM 0 HG11 VAL A 70 -0.039 -2.781 2.176 1.00 43.35 H new ATOM 0 HG12 VAL A 70 -0.663 -2.284 0.585 1.00 43.35 H new ATOM 0 HG13 VAL A 70 0.946 -1.743 1.118 1.00 43.35 H new ATOM 0 HG21 VAL A 70 0.042 -1.175 4.069 1.00 62.45 H new ATOM 0 HG22 VAL A 70 1.046 -0.020 3.160 1.00 62.45 H new ATOM 0 HG23 VAL A 70 -0.503 0.506 3.862 1.00 62.45 H new ATOM 753 N VAL A 71 -1.458 0.286 -1.275 1.00 32.42 N ATOM 754 CA VAL A 71 -2.380 0.147 -2.414 1.00 31.13 C ATOM 755 C VAL A 71 -2.264 -1.258 -3.002 1.00 24.34 C ATOM 756 O VAL A 71 -1.301 -1.554 -3.724 1.00 30.51 O ATOM 757 CB VAL A 71 -2.082 1.220 -3.517 1.00 1.01 C ATOM 758 CG1 VAL A 71 -3.087 1.148 -4.693 1.00 11.35 C ATOM 759 CG2 VAL A 71 -2.050 2.632 -2.897 1.00 63.42 C ATOM 0 H VAL A 71 -0.498 0.490 -1.552 1.00 32.42 H new ATOM 0 HA VAL A 71 -3.397 0.307 -2.055 1.00 31.13 H new ATOM 0 HB VAL A 71 -1.099 0.999 -3.933 1.00 1.01 H new ATOM 0 HG11 VAL A 71 -2.839 1.911 -5.431 1.00 11.35 H new ATOM 0 HG12 VAL A 71 -3.034 0.163 -5.157 1.00 11.35 H new ATOM 0 HG13 VAL A 71 -4.097 1.319 -4.320 1.00 11.35 H new ATOM 0 HG21 VAL A 71 -1.842 3.366 -3.675 1.00 63.42 H new ATOM 0 HG22 VAL A 71 -3.015 2.851 -2.440 1.00 63.42 H new ATOM 0 HG23 VAL A 71 -1.270 2.678 -2.137 1.00 63.42 H new ATOM 769 N LEU A 72 -3.239 -2.116 -2.658 1.00 12.22 N ATOM 770 CA LEU A 72 -3.315 -3.503 -3.122 1.00 54.33 C ATOM 771 C LEU A 72 -3.535 -3.532 -4.646 1.00 54.21 C ATOM 772 O LEU A 72 -4.675 -3.466 -5.138 1.00 22.54 O ATOM 773 CB LEU A 72 -4.444 -4.266 -2.378 1.00 73.32 C ATOM 774 CG LEU A 72 -4.410 -4.181 -0.815 1.00 22.00 C ATOM 775 CD1 LEU A 72 -5.591 -4.942 -0.189 1.00 14.45 C ATOM 776 CD2 LEU A 72 -3.063 -4.679 -0.241 1.00 65.55 C ATOM 0 H LEU A 72 -4.007 -1.857 -2.039 1.00 12.22 H new ATOM 0 HA LEU A 72 -2.374 -4.006 -2.899 1.00 54.33 H new ATOM 0 HB2 LEU A 72 -5.404 -3.882 -2.723 1.00 73.32 H new ATOM 0 HB3 LEU A 72 -4.398 -5.316 -2.667 1.00 73.32 H new ATOM 0 HG LEU A 72 -4.508 -3.129 -0.549 1.00 22.00 H new ATOM 0 HD11 LEU A 72 -5.539 -4.864 0.897 1.00 14.45 H new ATOM 0 HD12 LEU A 72 -6.529 -4.511 -0.539 1.00 14.45 H new ATOM 0 HD13 LEU A 72 -5.543 -5.991 -0.480 1.00 14.45 H new ATOM 0 HD21 LEU A 72 -3.081 -4.603 0.846 1.00 65.55 H new ATOM 0 HD22 LEU A 72 -2.906 -5.718 -0.530 1.00 65.55 H new ATOM 0 HD23 LEU A 72 -2.251 -4.067 -0.634 1.00 65.55 H new ATOM 788 N THR A 73 -2.410 -3.532 -5.365 1.00 75.23 N ATOM 789 CA THR A 73 -2.369 -3.603 -6.830 1.00 13.42 C ATOM 790 C THR A 73 -2.322 -5.072 -7.303 1.00 13.22 C ATOM 791 O THR A 73 -2.424 -5.343 -8.505 1.00 74.01 O ATOM 792 CB THR A 73 -1.133 -2.807 -7.353 1.00 25.11 C ATOM 793 OG1 THR A 73 0.038 -3.215 -6.616 1.00 0.22 O ATOM 794 CG2 THR A 73 -1.334 -1.284 -7.201 1.00 43.04 C ATOM 0 H THR A 73 -1.485 -3.482 -4.939 1.00 75.23 H new ATOM 0 HA THR A 73 -3.275 -3.155 -7.237 1.00 13.42 H new ATOM 0 HB THR A 73 -1.009 -3.024 -8.414 1.00 25.11 H new ATOM 0 HG1 THR A 73 0.757 -2.565 -6.759 1.00 0.22 H new ATOM 0 HG21 THR A 73 -0.454 -0.762 -7.575 1.00 43.04 H new ATOM 0 HG22 THR A 73 -2.210 -0.974 -7.771 1.00 43.04 H new ATOM 0 HG23 THR A 73 -1.481 -1.040 -6.149 1.00 43.04 H new ATOM 939 N GLY A 83 1.584 -11.203 -3.939 1.00 72.20 N ATOM 940 CA GLY A 83 1.137 -10.265 -2.906 1.00 62.21 C ATOM 941 C GLY A 83 1.828 -8.914 -2.996 1.00 21.43 C ATOM 942 O GLY A 83 2.510 -8.497 -2.055 1.00 45.23 O ATOM 0 HA2 GLY A 83 0.060 -10.123 -2.993 1.00 62.21 H new ATOM 0 HA3 GLY A 83 1.324 -10.698 -1.923 1.00 62.21 H new ATOM 946 N THR A 84 1.617 -8.208 -4.120 1.00 43.22 N ATOM 947 CA THR A 84 2.269 -6.912 -4.378 1.00 60.15 C ATOM 948 C THR A 84 1.310 -5.755 -4.065 1.00 4.41 C ATOM 949 O THR A 84 0.096 -5.852 -4.294 1.00 3.25 O ATOM 950 CB THR A 84 2.739 -6.781 -5.867 1.00 72.31 C ATOM 951 OG1 THR A 84 1.619 -6.950 -6.757 1.00 24.12 O ATOM 952 CG2 THR A 84 3.849 -7.785 -6.229 1.00 32.31 C ATOM 0 H THR A 84 0.996 -8.515 -4.869 1.00 43.22 H new ATOM 0 HA THR A 84 3.142 -6.864 -3.728 1.00 60.15 H new ATOM 0 HB THR A 84 3.157 -5.781 -5.981 1.00 72.31 H new ATOM 0 HG1 THR A 84 1.923 -6.865 -7.685 1.00 24.12 H new ATOM 0 HG21 THR A 84 4.136 -7.650 -7.272 1.00 32.31 H new ATOM 0 HG22 THR A 84 4.715 -7.616 -5.589 1.00 32.31 H new ATOM 0 HG23 THR A 84 3.482 -8.801 -6.083 1.00 32.31 H new ATOM 960 N ALA A 85 1.873 -4.653 -3.556 1.00 3.25 N ATOM 961 CA ALA A 85 1.118 -3.445 -3.216 1.00 34.13 C ATOM 962 C ALA A 85 2.001 -2.208 -3.413 1.00 31.52 C ATOM 963 O ALA A 85 3.116 -2.152 -2.881 1.00 2.02 O ATOM 964 CB ALA A 85 0.601 -3.530 -1.772 1.00 13.33 C ATOM 0 H ALA A 85 2.872 -4.576 -3.368 1.00 3.25 H new ATOM 0 HA ALA A 85 0.256 -3.362 -3.878 1.00 34.13 H new ATOM 0 HB1 ALA A 85 0.042 -2.626 -1.532 1.00 13.33 H new ATOM 0 HB2 ALA A 85 -0.050 -4.398 -1.669 1.00 13.33 H new ATOM 0 HB3 ALA A 85 1.445 -3.627 -1.089 1.00 13.33 H new ATOM 970 N ASP A 86 1.507 -1.230 -4.182 1.00 24.01 N ATOM 971 CA ASP A 86 2.209 0.048 -4.403 1.00 72.32 C ATOM 972 C ASP A 86 2.037 0.932 -3.171 1.00 31.32 C ATOM 973 O ASP A 86 0.921 1.134 -2.709 1.00 35.52 O ATOM 974 CB ASP A 86 1.671 0.764 -5.669 1.00 60.32 C ATOM 975 CG ASP A 86 2.263 0.230 -6.980 1.00 44.35 C ATOM 976 OD1 ASP A 86 2.049 -0.950 -7.305 1.00 4.11 O ATOM 977 OD2 ASP A 86 2.938 0.992 -7.699 1.00 22.20 O ATOM 0 H ASP A 86 0.613 -1.298 -4.669 1.00 24.01 H new ATOM 0 HA ASP A 86 3.269 -0.150 -4.563 1.00 72.32 H new ATOM 0 HB2 ASP A 86 0.587 0.659 -5.701 1.00 60.32 H new ATOM 0 HB3 ASP A 86 1.886 1.830 -5.591 1.00 60.32 H new ATOM 982 N ILE A 87 3.141 1.434 -2.626 1.00 32.03 N ATOM 983 CA ILE A 87 3.109 2.249 -1.412 1.00 32.33 C ATOM 984 C ILE A 87 3.206 3.744 -1.761 1.00 2.41 C ATOM 985 O ILE A 87 4.039 4.169 -2.589 1.00 5.05 O ATOM 986 CB ILE A 87 4.229 1.803 -0.405 1.00 24.10 C ATOM 987 CG1 ILE A 87 5.639 1.787 -1.079 1.00 24.04 C ATOM 988 CG2 ILE A 87 3.881 0.424 0.195 1.00 22.13 C ATOM 989 CD1 ILE A 87 6.788 1.387 -0.173 1.00 25.25 C ATOM 0 H ILE A 87 4.076 1.290 -3.008 1.00 32.03 H new ATOM 0 HA ILE A 87 2.152 2.092 -0.913 1.00 32.33 H new ATOM 0 HB ILE A 87 4.272 2.534 0.402 1.00 24.10 H new ATOM 0 HG12 ILE A 87 5.611 1.101 -1.926 1.00 24.04 H new ATOM 0 HG13 ILE A 87 5.843 2.780 -1.480 1.00 24.04 H new ATOM 0 HG21 ILE A 87 4.663 0.123 0.892 1.00 22.13 H new ATOM 0 HG22 ILE A 87 2.929 0.486 0.722 1.00 22.13 H new ATOM 0 HG23 ILE A 87 3.805 -0.312 -0.605 1.00 22.13 H new ATOM 0 HD11 ILE A 87 7.720 1.408 -0.737 1.00 25.25 H new ATOM 0 HD12 ILE A 87 6.853 2.085 0.662 1.00 25.25 H new ATOM 0 HD13 ILE A 87 6.617 0.380 0.208 1.00 25.25 H new ATOM 1001 N TYR A 88 2.322 4.529 -1.130 1.00 53.00 N ATOM 1002 CA TYR A 88 2.154 5.960 -1.399 1.00 24.15 C ATOM 1003 C TYR A 88 2.195 6.750 -0.099 1.00 31.14 C ATOM 1004 O TYR A 88 1.804 6.244 0.960 1.00 71.14 O ATOM 1005 CB TYR A 88 0.799 6.237 -2.107 1.00 42.34 C ATOM 1006 CG TYR A 88 0.709 5.817 -3.584 1.00 34.11 C ATOM 1007 CD1 TYR A 88 0.669 4.478 -3.961 1.00 24.24 C ATOM 1008 CD2 TYR A 88 0.630 6.770 -4.609 1.00 44.34 C ATOM 1009 CE1 TYR A 88 0.551 4.105 -5.280 1.00 32.31 C ATOM 1010 CE2 TYR A 88 0.503 6.396 -5.931 1.00 4.24 C ATOM 1011 CZ TYR A 88 0.470 5.062 -6.264 1.00 61.31 C ATOM 1012 OH TYR A 88 0.350 4.676 -7.584 1.00 1.31 O ATOM 0 H TYR A 88 1.694 4.179 -0.406 1.00 53.00 H new ATOM 0 HA TYR A 88 2.971 6.272 -2.050 1.00 24.15 H new ATOM 0 HB2 TYR A 88 0.012 5.722 -1.555 1.00 42.34 H new ATOM 0 HB3 TYR A 88 0.589 7.305 -2.040 1.00 42.34 H new ATOM 0 HD1 TYR A 88 0.732 3.714 -3.200 1.00 24.24 H new ATOM 0 HD2 TYR A 88 0.669 7.820 -4.358 1.00 44.34 H new ATOM 0 HE1 TYR A 88 0.522 3.058 -5.543 1.00 32.31 H new ATOM 0 HE2 TYR A 88 0.430 7.149 -6.702 1.00 4.24 H new ATOM 0 HH TYR A 88 0.303 5.471 -8.155 1.00 1.31 H new ATOM 1022 N LYS A 89 2.638 8.002 -0.194 1.00 63.34 N ATOM 1023 CA LYS A 89 2.587 8.961 0.913 1.00 35.20 C ATOM 1024 C LYS A 89 1.597 10.073 0.603 1.00 23.43 C ATOM 1025 O LYS A 89 1.465 10.488 -0.555 1.00 4.31 O ATOM 1026 CB LYS A 89 3.983 9.557 1.199 1.00 20.43 C ATOM 1027 CG LYS A 89 4.924 8.583 1.926 1.00 13.34 C ATOM 1028 CD LYS A 89 6.172 9.264 2.513 1.00 1.10 C ATOM 1029 CE LYS A 89 5.821 10.372 3.534 1.00 11.53 C ATOM 1030 NZ LYS A 89 4.935 9.877 4.627 1.00 64.14 N ATOM 0 H LYS A 89 3.046 8.385 -1.047 1.00 63.34 H new ATOM 0 HA LYS A 89 2.256 8.428 1.804 1.00 35.20 H new ATOM 0 HB2 LYS A 89 4.441 9.859 0.257 1.00 20.43 H new ATOM 0 HB3 LYS A 89 3.869 10.458 1.801 1.00 20.43 H new ATOM 0 HG2 LYS A 89 4.376 8.091 2.729 1.00 13.34 H new ATOM 0 HG3 LYS A 89 5.237 7.804 1.230 1.00 13.34 H new ATOM 0 HD2 LYS A 89 6.797 8.514 2.997 1.00 1.10 H new ATOM 0 HD3 LYS A 89 6.761 9.695 1.703 1.00 1.10 H new ATOM 0 HE2 LYS A 89 6.740 10.769 3.966 1.00 11.53 H new ATOM 0 HE3 LYS A 89 5.330 11.197 3.017 1.00 11.53 H new ATOM 0 HZ1 LYS A 89 4.985 10.528 5.436 1.00 64.14 H new ATOM 0 HZ2 LYS A 89 3.955 9.826 4.283 1.00 64.14 H new ATOM 0 HZ3 LYS A 89 5.247 8.931 4.925 1.00 64.14 H new ATOM 1044 N LYS A 90 0.918 10.552 1.653 1.00 72.43 N ATOM 1045 CA LYS A 90 -0.071 11.626 1.547 1.00 52.01 C ATOM 1046 C LYS A 90 0.690 12.946 1.348 1.00 32.32 C ATOM 1047 O LYS A 90 1.425 13.369 2.251 1.00 11.41 O ATOM 1048 CB LYS A 90 -0.987 11.660 2.826 1.00 31.33 C ATOM 1049 CG LYS A 90 -2.454 12.148 2.606 1.00 75.30 C ATOM 1050 CD LYS A 90 -2.609 13.607 2.104 1.00 4.23 C ATOM 1051 CE LYS A 90 -2.301 14.676 3.175 1.00 73.10 C ATOM 1052 NZ LYS A 90 -0.867 14.719 3.578 1.00 22.41 N ATOM 0 H LYS A 90 1.042 10.202 2.603 1.00 72.43 H new ATOM 0 HA LYS A 90 -0.733 11.461 0.697 1.00 52.01 H new ATOM 0 HB2 LYS A 90 -1.019 10.657 3.252 1.00 31.33 H new ATOM 0 HB3 LYS A 90 -0.518 12.307 3.567 1.00 31.33 H new ATOM 0 HG2 LYS A 90 -2.935 11.483 1.888 1.00 75.30 H new ATOM 0 HG3 LYS A 90 -2.996 12.047 3.546 1.00 75.30 H new ATOM 0 HD2 LYS A 90 -1.946 13.760 1.252 1.00 4.23 H new ATOM 0 HD3 LYS A 90 -3.628 13.750 1.745 1.00 4.23 H new ATOM 0 HE2 LYS A 90 -2.592 15.655 2.794 1.00 73.10 H new ATOM 0 HE3 LYS A 90 -2.912 14.482 4.057 1.00 73.10 H new ATOM 0 HZ1 LYS A 90 -0.619 15.684 3.877 1.00 22.41 H new ATOM 0 HZ2 LYS A 90 -0.708 14.060 4.367 1.00 22.41 H new ATOM 0 HZ3 LYS A 90 -0.271 14.443 2.771 1.00 22.41 H new ATOM 1066 N LYS A 91 0.518 13.553 0.166 1.00 2.21 N ATOM 1067 CA LYS A 91 1.120 14.841 -0.210 1.00 5.45 C ATOM 1068 C LYS A 91 0.872 15.904 0.878 1.00 23.44 C ATOM 1069 O LYS A 91 -0.247 16.401 1.025 1.00 61.32 O ATOM 1070 CB LYS A 91 0.541 15.291 -1.577 1.00 53.15 C ATOM 1071 CG LYS A 91 1.050 14.456 -2.764 1.00 71.21 C ATOM 1072 CD LYS A 91 0.352 14.734 -4.122 1.00 71.10 C ATOM 1073 CE LYS A 91 0.331 16.222 -4.550 1.00 75.44 C ATOM 1074 NZ LYS A 91 -0.736 17.020 -3.871 1.00 52.14 N ATOM 0 H LYS A 91 -0.058 13.152 -0.574 1.00 2.21 H new ATOM 0 HA LYS A 91 2.200 14.722 -0.302 1.00 5.45 H new ATOM 0 HB2 LYS A 91 -0.547 15.230 -1.540 1.00 53.15 H new ATOM 0 HB3 LYS A 91 0.796 16.338 -1.744 1.00 53.15 H new ATOM 0 HG2 LYS A 91 2.119 14.636 -2.881 1.00 71.21 H new ATOM 0 HG3 LYS A 91 0.929 13.400 -2.522 1.00 71.21 H new ATOM 0 HD2 LYS A 91 0.854 14.155 -4.897 1.00 71.10 H new ATOM 0 HD3 LYS A 91 -0.675 14.372 -4.067 1.00 71.10 H new ATOM 0 HE2 LYS A 91 1.302 16.668 -4.334 1.00 75.44 H new ATOM 0 HE3 LYS A 91 0.187 16.280 -5.629 1.00 75.44 H new ATOM 0 HZ1 LYS A 91 -1.198 17.642 -4.564 1.00 52.14 H new ATOM 0 HZ2 LYS A 91 -1.441 16.377 -3.459 1.00 52.14 H new ATOM 0 HZ3 LYS A 91 -0.311 17.597 -3.117 1.00 52.14 H new