USER MOD reduce.3.24.130724 H: found=0, std=0, add=481, rem=0, adj=20 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 Set 1.1: A 44 SER OG : rot 104:sc= 0.692 USER MOD Set 1.2: A 84 THR OG1 : rot 180:sc= 0.624 USER MOD Single : A 25 MET CE :methyl 171:sc= -0.872 (180deg=-1.18) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ -153:sc= 0 (180deg=-0.663) USER MOD Single : A 28 THR OG1 : rot 180:sc= 0.0174 USER MOD Single : A 32 LYS NZ :NH3+ 152:sc= 0.65 (180deg=-0.985!) 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 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ -112:sc= 0.367 (180deg=0) USER MOD Single : A 42 THR OG1 : rot -104:sc= 0.342 USER MOD Single : A 45 THR OG1 : rot 180:sc= -0.0478 USER MOD Single : A 46 THR OG1 : rot 180:sc= 0 USER MOD Single : A 49 MET CE :methyl 168:sc= -0.959 (180deg=-1.2) USER MOD Single : A 50 SER OG : rot 107:sc= 0.39 USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.0119) USER MOD Single : A 65 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 73 THR OG1 : rot 3:sc= 0.546 USER MOD Single : A 88 TYR OH : rot 180:sc= 0 USER MOD Single : A 89 LYS NZ :NH3+ -165:sc= -0.683 (180deg=-1.31) USER MOD Single : A 90 LYS NZ :NH3+ -109:sc= 0.622 (180deg=0.118) USER MOD Single : A 91 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 22 -0.208 3.585 7.524 1.00 13.41 N ATOM 2 CA ALA A 22 -0.176 2.647 6.378 1.00 43.02 C ATOM 3 C ALA A 22 -1.567 2.013 6.191 1.00 54.30 C ATOM 4 O ALA A 22 -1.891 0.989 6.809 1.00 22.43 O ATOM 5 CB ALA A 22 0.919 1.587 6.584 1.00 72.31 C ATOM 0 HA ALA A 22 0.071 3.190 5.466 1.00 43.02 H new ATOM 0 HB1 ALA A 22 0.930 0.905 5.734 1.00 72.31 H new ATOM 0 HB2 ALA A 22 1.889 2.077 6.668 1.00 72.31 H new ATOM 0 HB3 ALA A 22 0.715 1.026 7.496 1.00 72.31 H new ATOM 13 N GLU A 23 -2.403 2.670 5.363 1.00 33.45 N ATOM 14 CA GLU A 23 -3.806 2.278 5.139 1.00 60.02 C ATOM 15 C GLU A 23 -3.867 1.363 3.914 1.00 21.23 C ATOM 16 O GLU A 23 -3.508 1.788 2.811 1.00 42.45 O ATOM 17 CB GLU A 23 -4.734 3.527 4.906 1.00 63.43 C ATOM 18 CG GLU A 23 -4.295 4.832 5.597 1.00 61.52 C ATOM 19 CD GLU A 23 -4.073 4.725 7.115 1.00 24.43 C ATOM 20 OE1 GLU A 23 -5.057 4.553 7.860 1.00 0.40 O ATOM 21 OE2 GLU A 23 -2.910 4.822 7.566 1.00 31.23 O ATOM 0 H GLU A 23 -2.121 3.492 4.829 1.00 33.45 H new ATOM 0 HA GLU A 23 -4.166 1.762 6.029 1.00 60.02 H new ATOM 0 HB2 GLU A 23 -4.800 3.711 3.834 1.00 63.43 H new ATOM 0 HB3 GLU A 23 -5.738 3.278 5.249 1.00 63.43 H new ATOM 0 HG2 GLU A 23 -3.370 5.177 5.134 1.00 61.52 H new ATOM 0 HG3 GLU A 23 -5.050 5.596 5.409 1.00 61.52 H new ATOM 28 N ILE A 24 -4.320 0.128 4.112 1.00 70.32 N ATOM 29 CA ILE A 24 -4.530 -0.818 3.010 1.00 63.05 C ATOM 30 C ILE A 24 -5.751 -0.374 2.205 1.00 3.43 C ATOM 31 O ILE A 24 -6.867 -0.341 2.735 1.00 65.12 O ATOM 32 CB ILE A 24 -4.762 -2.289 3.510 1.00 62.55 C ATOM 33 CG1 ILE A 24 -3.577 -2.779 4.388 1.00 62.14 C ATOM 34 CG2 ILE A 24 -4.995 -3.244 2.313 1.00 1.33 C ATOM 35 CD1 ILE A 24 -2.236 -2.852 3.670 1.00 61.40 C ATOM 0 H ILE A 24 -4.552 -0.247 5.032 1.00 70.32 H new ATOM 0 HA ILE A 24 -3.627 -0.817 2.400 1.00 63.05 H new ATOM 0 HB ILE A 24 -5.658 -2.294 4.131 1.00 62.55 H new ATOM 0 HG12 ILE A 24 -3.478 -2.112 5.245 1.00 62.14 H new ATOM 0 HG13 ILE A 24 -3.818 -3.767 4.779 1.00 62.14 H new ATOM 0 HG21 ILE A 24 -5.154 -4.257 2.682 1.00 1.33 H new ATOM 0 HG22 ILE A 24 -5.873 -2.920 1.754 1.00 1.33 H new ATOM 0 HG23 ILE A 24 -4.123 -3.228 1.660 1.00 1.33 H new ATOM 0 HD11 ILE A 24 -1.471 -3.204 4.362 1.00 61.40 H new ATOM 0 HD12 ILE A 24 -2.310 -3.543 2.830 1.00 61.40 H new ATOM 0 HD13 ILE A 24 -1.965 -1.862 3.303 1.00 61.40 H new ATOM 47 N MET A 25 -5.523 0.008 0.946 1.00 42.13 N ATOM 48 CA MET A 25 -6.593 0.370 0.009 1.00 4.11 C ATOM 49 C MET A 25 -6.327 -0.342 -1.321 1.00 72.22 C ATOM 50 O MET A 25 -5.192 -0.362 -1.807 1.00 42.01 O ATOM 51 CB MET A 25 -6.701 1.922 -0.183 1.00 2.40 C ATOM 52 CG MET A 25 -6.823 2.725 1.134 1.00 74.21 C ATOM 53 SD MET A 25 -7.508 4.389 0.932 1.00 72.22 S ATOM 54 CE MET A 25 -6.465 5.100 -0.332 1.00 32.20 C ATOM 0 H MET A 25 -4.588 0.076 0.545 1.00 42.13 H new ATOM 0 HA MET A 25 -7.553 0.049 0.414 1.00 4.11 H new ATOM 0 HB2 MET A 25 -5.822 2.270 -0.726 1.00 2.40 H new ATOM 0 HB3 MET A 25 -7.568 2.139 -0.807 1.00 2.40 H new ATOM 0 HG2 MET A 25 -7.452 2.168 1.829 1.00 74.21 H new ATOM 0 HG3 MET A 25 -5.836 2.804 1.590 1.00 74.21 H new ATOM 0 HE1 MET A 25 -6.882 6.054 -0.654 1.00 32.20 H new ATOM 0 HE2 MET A 25 -5.464 5.259 0.069 1.00 32.20 H new ATOM 0 HE3 MET A 25 -6.411 4.422 -1.183 1.00 32.20 H new ATOM 64 N LYS A 26 -7.370 -0.968 -1.877 1.00 33.30 N ATOM 65 CA LYS A 26 -7.311 -1.634 -3.189 1.00 63.55 C ATOM 66 C LYS A 26 -7.236 -0.545 -4.280 1.00 23.31 C ATOM 67 O LYS A 26 -7.763 0.544 -4.074 1.00 2.32 O ATOM 68 CB LYS A 26 -8.566 -2.564 -3.364 1.00 25.11 C ATOM 69 CG LYS A 26 -8.271 -3.981 -3.915 1.00 1.32 C ATOM 70 CD LYS A 26 -7.826 -3.983 -5.392 1.00 73.35 C ATOM 71 CE LYS A 26 -7.415 -5.382 -5.882 1.00 62.22 C ATOM 72 NZ LYS A 26 -7.091 -5.380 -7.331 1.00 61.04 N ATOM 0 H LYS A 26 -8.285 -1.029 -1.430 1.00 33.30 H new ATOM 0 HA LYS A 26 -6.428 -2.267 -3.270 1.00 63.55 H new ATOM 0 HB2 LYS A 26 -9.061 -2.664 -2.398 1.00 25.11 H new ATOM 0 HB3 LYS A 26 -9.271 -2.072 -4.034 1.00 25.11 H new ATOM 0 HG2 LYS A 26 -7.493 -4.444 -3.308 1.00 1.32 H new ATOM 0 HG3 LYS A 26 -9.165 -4.596 -3.812 1.00 1.32 H new ATOM 0 HD2 LYS A 26 -8.639 -3.608 -6.014 1.00 73.35 H new ATOM 0 HD3 LYS A 26 -6.988 -3.297 -5.516 1.00 73.35 H new ATOM 0 HE2 LYS A 26 -6.550 -5.727 -5.316 1.00 62.22 H new ATOM 0 HE3 LYS A 26 -8.224 -6.087 -5.690 1.00 62.22 H new ATOM 0 HZ1 LYS A 26 -6.818 -6.339 -7.627 1.00 61.04 H new ATOM 0 HZ2 LYS A 26 -7.925 -5.074 -7.873 1.00 61.04 H new ATOM 0 HZ3 LYS A 26 -6.303 -4.725 -7.510 1.00 61.04 H new ATOM 86 N LYS A 27 -6.586 -0.853 -5.426 1.00 2.03 N ATOM 87 CA LYS A 27 -6.317 0.129 -6.521 1.00 71.13 C ATOM 88 C LYS A 27 -7.611 0.884 -6.942 1.00 32.43 C ATOM 89 O LYS A 27 -7.562 2.075 -7.252 1.00 61.44 O ATOM 90 CB LYS A 27 -5.644 -0.590 -7.752 1.00 30.24 C ATOM 91 CG LYS A 27 -4.513 0.203 -8.484 1.00 71.32 C ATOM 92 CD LYS A 27 -4.946 1.559 -9.098 1.00 75.53 C ATOM 93 CE LYS A 27 -5.956 1.415 -10.253 1.00 54.01 C ATOM 94 NZ LYS A 27 -6.348 2.738 -10.817 1.00 43.53 N ATOM 0 H LYS A 27 -6.230 -1.788 -5.625 1.00 2.03 H new ATOM 0 HA LYS A 27 -5.621 0.877 -6.141 1.00 71.13 H new ATOM 0 HB2 LYS A 27 -5.230 -1.539 -7.410 1.00 30.24 H new ATOM 0 HB3 LYS A 27 -6.422 -0.825 -8.478 1.00 30.24 H new ATOM 0 HG2 LYS A 27 -3.703 0.385 -7.777 1.00 71.32 H new ATOM 0 HG3 LYS A 27 -4.108 -0.424 -9.278 1.00 71.32 H new ATOM 0 HD2 LYS A 27 -5.385 2.179 -8.317 1.00 75.53 H new ATOM 0 HD3 LYS A 27 -4.062 2.083 -9.462 1.00 75.53 H new ATOM 0 HE2 LYS A 27 -5.522 0.799 -11.040 1.00 54.01 H new ATOM 0 HE3 LYS A 27 -6.845 0.895 -9.895 1.00 54.01 H new ATOM 0 HZ1 LYS A 27 -7.300 2.671 -11.230 1.00 43.53 H new ATOM 0 HZ2 LYS A 27 -6.348 3.452 -10.060 1.00 43.53 H new ATOM 0 HZ3 LYS A 27 -5.669 3.016 -11.554 1.00 43.53 H new ATOM 108 N THR A 28 -8.753 0.169 -6.936 1.00 75.04 N ATOM 109 CA THR A 28 -10.087 0.740 -7.217 1.00 40.20 C ATOM 110 C THR A 28 -10.446 1.883 -6.224 1.00 15.21 C ATOM 111 O THR A 28 -10.727 3.016 -6.649 1.00 0.13 O ATOM 112 CB THR A 28 -11.177 -0.389 -7.166 1.00 23.00 C ATOM 113 OG1 THR A 28 -10.906 -1.260 -6.048 1.00 51.32 O ATOM 114 CG2 THR A 28 -11.244 -1.210 -8.473 1.00 12.41 C ATOM 0 H THR A 28 -8.777 -0.831 -6.734 1.00 75.04 H new ATOM 0 HA THR A 28 -10.061 1.171 -8.218 1.00 40.20 H new ATOM 0 HB THR A 28 -12.148 0.092 -7.046 1.00 23.00 H new ATOM 0 HG1 THR A 28 -11.585 -1.966 -6.011 1.00 51.32 H new ATOM 0 HG21 THR A 28 -12.014 -1.976 -8.382 1.00 12.41 H new ATOM 0 HG22 THR A 28 -11.486 -0.549 -9.306 1.00 12.41 H new ATOM 0 HG23 THR A 28 -10.280 -1.684 -8.654 1.00 12.41 H new ATOM 122 N ASP A 29 -10.419 1.570 -4.909 1.00 23.31 N ATOM 123 CA ASP A 29 -10.756 2.546 -3.833 1.00 43.22 C ATOM 124 C ASP A 29 -9.762 3.716 -3.833 1.00 74.04 C ATOM 125 O ASP A 29 -10.142 4.892 -3.702 1.00 14.22 O ATOM 126 CB ASP A 29 -10.748 1.860 -2.442 1.00 35.21 C ATOM 127 CG ASP A 29 -11.151 2.813 -1.295 1.00 43.54 C ATOM 128 OD1 ASP A 29 -12.338 3.214 -1.235 1.00 41.21 O ATOM 129 OD2 ASP A 29 -10.292 3.166 -0.455 1.00 25.03 O ATOM 0 H ASP A 29 -10.167 0.645 -4.560 1.00 23.31 H new ATOM 0 HA ASP A 29 -11.757 2.927 -4.033 1.00 43.22 H new ATOM 0 HB2 ASP A 29 -11.431 1.011 -2.458 1.00 35.21 H new ATOM 0 HB3 ASP A 29 -9.752 1.464 -2.244 1.00 35.21 H new ATOM 134 N PHE A 30 -8.490 3.347 -3.994 1.00 15.22 N ATOM 135 CA PHE A 30 -7.357 4.263 -4.007 1.00 62.44 C ATOM 136 C PHE A 30 -7.452 5.254 -5.177 1.00 0.24 C ATOM 137 O PHE A 30 -7.117 6.424 -5.012 1.00 13.14 O ATOM 138 CB PHE A 30 -6.031 3.460 -4.075 1.00 11.11 C ATOM 139 CG PHE A 30 -4.806 4.339 -4.301 1.00 44.31 C ATOM 140 CD1 PHE A 30 -4.311 5.139 -3.278 1.00 23.42 C ATOM 141 CD2 PHE A 30 -4.180 4.392 -5.546 1.00 62.13 C ATOM 142 CE1 PHE A 30 -3.241 5.965 -3.492 1.00 63.33 C ATOM 143 CE2 PHE A 30 -3.102 5.214 -5.753 1.00 41.23 C ATOM 144 CZ PHE A 30 -2.635 6.002 -4.725 1.00 3.20 C ATOM 0 H PHE A 30 -8.216 2.373 -4.122 1.00 15.22 H new ATOM 0 HA PHE A 30 -7.374 4.843 -3.085 1.00 62.44 H new ATOM 0 HB2 PHE A 30 -5.904 2.903 -3.147 1.00 11.11 H new ATOM 0 HB3 PHE A 30 -6.098 2.728 -4.880 1.00 11.11 H new ATOM 0 HD1 PHE A 30 -4.776 5.109 -2.304 1.00 23.42 H new ATOM 0 HD2 PHE A 30 -4.548 3.779 -6.356 1.00 62.13 H new ATOM 0 HE1 PHE A 30 -2.872 6.589 -2.691 1.00 63.33 H new ATOM 0 HE2 PHE A 30 -2.621 5.243 -6.719 1.00 41.23 H new ATOM 0 HZ PHE A 30 -1.788 6.652 -4.888 1.00 3.20 H new ATOM 154 N ASP A 31 -7.897 4.757 -6.351 1.00 4.31 N ATOM 155 CA ASP A 31 -7.958 5.546 -7.608 1.00 62.42 C ATOM 156 C ASP A 31 -8.712 6.869 -7.389 1.00 53.25 C ATOM 157 O ASP A 31 -8.241 7.942 -7.783 1.00 24.53 O ATOM 158 CB ASP A 31 -8.637 4.715 -8.727 1.00 71.00 C ATOM 159 CG ASP A 31 -8.663 5.425 -10.095 1.00 75.30 C ATOM 160 OD1 ASP A 31 -7.638 5.392 -10.809 1.00 33.43 O ATOM 161 OD2 ASP A 31 -9.697 6.028 -10.454 1.00 20.11 O ATOM 0 H ASP A 31 -8.225 3.797 -6.458 1.00 4.31 H new ATOM 0 HA ASP A 31 -6.939 5.784 -7.914 1.00 62.42 H new ATOM 0 HB2 ASP A 31 -8.113 3.765 -8.830 1.00 71.00 H new ATOM 0 HB3 ASP A 31 -9.659 4.485 -8.427 1.00 71.00 H new ATOM 166 N LYS A 32 -9.848 6.766 -6.674 1.00 24.10 N ATOM 167 CA LYS A 32 -10.740 7.904 -6.368 1.00 35.44 C ATOM 168 C LYS A 32 -10.011 9.055 -5.622 1.00 40.20 C ATOM 169 O LYS A 32 -10.420 10.214 -5.717 1.00 10.14 O ATOM 170 CB LYS A 32 -11.959 7.398 -5.545 1.00 61.11 C ATOM 171 CG LYS A 32 -12.867 6.406 -6.316 1.00 35.32 C ATOM 172 CD LYS A 32 -14.117 5.924 -5.522 1.00 74.24 C ATOM 173 CE LYS A 32 -13.828 4.823 -4.478 1.00 35.34 C ATOM 174 NZ LYS A 32 -13.025 5.300 -3.321 1.00 1.42 N ATOM 0 H LYS A 32 -10.177 5.881 -6.288 1.00 24.10 H new ATOM 0 HA LYS A 32 -11.081 8.322 -7.315 1.00 35.44 H new ATOM 0 HB2 LYS A 32 -11.597 6.915 -4.638 1.00 61.11 H new ATOM 0 HB3 LYS A 32 -12.556 8.255 -5.233 1.00 61.11 H new ATOM 0 HG2 LYS A 32 -13.199 6.880 -7.240 1.00 35.32 H new ATOM 0 HG3 LYS A 32 -12.275 5.536 -6.600 1.00 35.32 H new ATOM 0 HD2 LYS A 32 -14.562 6.780 -5.015 1.00 74.24 H new ATOM 0 HD3 LYS A 32 -14.859 5.551 -6.228 1.00 74.24 H new ATOM 0 HE2 LYS A 32 -14.774 4.422 -4.113 1.00 35.34 H new ATOM 0 HE3 LYS A 32 -13.300 4.002 -4.963 1.00 35.34 H new ATOM 0 HZ1 LYS A 32 -13.251 4.728 -2.482 1.00 1.42 H new ATOM 0 HZ2 LYS A 32 -12.012 5.208 -3.540 1.00 1.42 H new ATOM 0 HZ3 LYS A 32 -13.249 6.298 -3.131 1.00 1.42 H new ATOM 188 N VAL A 33 -8.922 8.724 -4.903 1.00 63.41 N ATOM 189 CA VAL A 33 -8.114 9.698 -4.130 1.00 11.33 C ATOM 190 C VAL A 33 -6.615 9.581 -4.487 1.00 2.40 C ATOM 191 O VAL A 33 -5.766 10.035 -3.723 1.00 73.22 O ATOM 192 CB VAL A 33 -8.328 9.499 -2.573 1.00 23.50 C ATOM 193 CG1 VAL A 33 -9.717 10.014 -2.116 1.00 61.51 C ATOM 194 CG2 VAL A 33 -8.123 8.014 -2.172 1.00 14.22 C ATOM 0 H VAL A 33 -8.572 7.768 -4.839 1.00 63.41 H new ATOM 0 HA VAL A 33 -8.452 10.699 -4.399 1.00 11.33 H new ATOM 0 HB VAL A 33 -7.575 10.097 -2.059 1.00 23.50 H new ATOM 0 HG11 VAL A 33 -9.827 9.860 -1.042 1.00 61.51 H new ATOM 0 HG12 VAL A 33 -9.803 11.077 -2.341 1.00 61.51 H new ATOM 0 HG13 VAL A 33 -10.499 9.467 -2.643 1.00 61.51 H new ATOM 0 HG21 VAL A 33 -8.275 7.903 -1.098 1.00 14.22 H new ATOM 0 HG22 VAL A 33 -8.840 7.390 -2.707 1.00 14.22 H new ATOM 0 HG23 VAL A 33 -7.110 7.704 -2.429 1.00 14.22 H new ATOM 204 N ALA A 34 -6.305 9.028 -5.683 1.00 32.33 N ATOM 205 CA ALA A 34 -4.903 8.764 -6.109 1.00 60.51 C ATOM 206 C ALA A 34 -4.050 10.056 -6.167 1.00 23.11 C ATOM 207 O ALA A 34 -2.862 10.053 -5.811 1.00 60.32 O ATOM 208 CB ALA A 34 -4.893 8.046 -7.465 1.00 34.43 C ATOM 0 H ALA A 34 -7.005 8.755 -6.373 1.00 32.33 H new ATOM 0 HA ALA A 34 -4.447 8.120 -5.357 1.00 60.51 H new ATOM 0 HB1 ALA A 34 -3.863 7.857 -7.769 1.00 34.43 H new ATOM 0 HB2 ALA A 34 -5.426 7.099 -7.379 1.00 34.43 H new ATOM 0 HB3 ALA A 34 -5.383 8.671 -8.211 1.00 34.43 H new ATOM 214 N SER A 35 -4.697 11.166 -6.570 1.00 54.22 N ATOM 215 CA SER A 35 -4.055 12.491 -6.697 1.00 72.34 C ATOM 216 C SER A 35 -3.769 13.150 -5.317 1.00 63.04 C ATOM 217 O SER A 35 -3.129 14.207 -5.252 1.00 15.15 O ATOM 218 CB SER A 35 -4.933 13.405 -7.581 1.00 31.55 C ATOM 219 OG SER A 35 -6.255 13.488 -7.077 1.00 64.44 O ATOM 0 H SER A 35 -5.686 11.170 -6.819 1.00 54.22 H new ATOM 0 HA SER A 35 -3.084 12.351 -7.172 1.00 72.34 H new ATOM 0 HB2 SER A 35 -4.495 14.402 -7.626 1.00 31.55 H new ATOM 0 HB3 SER A 35 -4.953 13.019 -8.600 1.00 31.55 H new ATOM 0 HG SER A 35 -6.789 14.074 -7.654 1.00 64.44 H new ATOM 225 N GLU A 36 -4.264 12.529 -4.225 1.00 31.35 N ATOM 226 CA GLU A 36 -3.927 12.920 -2.835 1.00 35.00 C ATOM 227 C GLU A 36 -2.668 12.197 -2.338 1.00 35.23 C ATOM 228 O GLU A 36 -2.203 12.472 -1.227 1.00 5.23 O ATOM 229 CB GLU A 36 -5.119 12.615 -1.869 1.00 74.34 C ATOM 230 CG GLU A 36 -6.254 13.648 -1.915 1.00 41.32 C ATOM 231 CD GLU A 36 -5.765 15.052 -1.515 1.00 13.54 C ATOM 232 OE1 GLU A 36 -5.434 15.253 -0.324 1.00 52.25 O ATOM 233 OE2 GLU A 36 -5.685 15.948 -2.383 1.00 41.22 O ATOM 0 H GLU A 36 -4.910 11.741 -4.280 1.00 31.35 H new ATOM 0 HA GLU A 36 -3.732 13.992 -2.840 1.00 35.00 H new ATOM 0 HB2 GLU A 36 -5.527 11.634 -2.114 1.00 74.34 H new ATOM 0 HB3 GLU A 36 -4.738 12.557 -0.849 1.00 74.34 H new ATOM 0 HG2 GLU A 36 -6.674 13.682 -2.920 1.00 41.32 H new ATOM 0 HG3 GLU A 36 -7.056 13.338 -1.245 1.00 41.32 H new ATOM 240 N TYR A 37 -2.129 11.256 -3.148 1.00 20.24 N ATOM 241 CA TYR A 37 -0.990 10.403 -2.738 1.00 71.23 C ATOM 242 C TYR A 37 0.126 10.423 -3.792 1.00 53.31 C ATOM 243 O TYR A 37 -0.120 10.707 -4.965 1.00 1.21 O ATOM 244 CB TYR A 37 -1.493 8.963 -2.430 1.00 43.02 C ATOM 245 CG TYR A 37 -2.531 8.955 -1.300 1.00 15.33 C ATOM 246 CD1 TYR A 37 -2.142 9.160 0.020 1.00 33.31 C ATOM 247 CD2 TYR A 37 -3.898 8.840 -1.559 1.00 74.02 C ATOM 248 CE1 TYR A 37 -3.071 9.251 1.034 1.00 1.01 C ATOM 249 CE2 TYR A 37 -4.829 8.915 -0.544 1.00 12.42 C ATOM 250 CZ TYR A 37 -4.409 9.127 0.746 1.00 73.34 C ATOM 251 OH TYR A 37 -5.333 9.228 1.758 1.00 23.41 O ATOM 0 H TYR A 37 -2.466 11.068 -4.092 1.00 20.24 H new ATOM 0 HA TYR A 37 -0.553 10.805 -1.824 1.00 71.23 H new ATOM 0 HB2 TYR A 37 -1.931 8.530 -3.329 1.00 43.02 H new ATOM 0 HB3 TYR A 37 -0.648 8.334 -2.152 1.00 43.02 H new ATOM 0 HD1 TYR A 37 -1.092 9.250 0.255 1.00 33.31 H new ATOM 0 HD2 TYR A 37 -4.233 8.689 -2.575 1.00 74.02 H new ATOM 0 HE1 TYR A 37 -2.749 9.419 2.051 1.00 1.01 H new ATOM 0 HE2 TYR A 37 -5.881 8.808 -0.762 1.00 12.42 H new ATOM 0 HH TYR A 37 -6.235 9.119 1.390 1.00 23.41 H new ATOM 261 N THR A 38 1.365 10.157 -3.343 1.00 61.43 N ATOM 262 CA THR A 38 2.583 10.226 -4.172 1.00 44.21 C ATOM 263 C THR A 38 3.375 8.909 -4.016 1.00 73.44 C ATOM 264 O THR A 38 3.649 8.470 -2.894 1.00 5.33 O ATOM 265 CB THR A 38 3.458 11.476 -3.770 1.00 73.34 C ATOM 266 OG1 THR A 38 4.542 11.657 -4.694 1.00 43.21 O ATOM 267 CG2 THR A 38 4.020 11.398 -2.334 1.00 73.54 C ATOM 0 H THR A 38 1.552 9.884 -2.378 1.00 61.43 H new ATOM 0 HA THR A 38 2.307 10.348 -5.219 1.00 44.21 H new ATOM 0 HB THR A 38 2.784 12.332 -3.808 1.00 73.34 H new ATOM 0 HG1 THR A 38 5.071 12.438 -4.428 1.00 43.21 H new ATOM 0 HG21 THR A 38 4.611 12.290 -2.126 1.00 73.54 H new ATOM 0 HG22 THR A 38 3.196 11.335 -1.624 1.00 73.54 H new ATOM 0 HG23 THR A 38 4.650 10.514 -2.238 1.00 73.54 H new ATOM 275 N LYS A 39 3.693 8.250 -5.144 1.00 3.31 N ATOM 276 CA LYS A 39 4.346 6.929 -5.131 1.00 21.24 C ATOM 277 C LYS A 39 5.813 7.060 -4.724 1.00 61.01 C ATOM 278 O LYS A 39 6.588 7.747 -5.400 1.00 62.23 O ATOM 279 CB LYS A 39 4.236 6.245 -6.512 1.00 3.05 C ATOM 280 CG LYS A 39 4.789 4.806 -6.542 1.00 61.10 C ATOM 281 CD LYS A 39 4.634 4.142 -7.925 1.00 50.41 C ATOM 282 CE LYS A 39 5.247 2.738 -7.960 1.00 10.42 C ATOM 283 NZ LYS A 39 5.084 2.085 -9.282 1.00 25.01 N ATOM 0 H LYS A 39 3.508 8.612 -6.079 1.00 3.31 H new ATOM 0 HA LYS A 39 3.832 6.307 -4.398 1.00 21.24 H new ATOM 0 HB2 LYS A 39 3.189 6.228 -6.816 1.00 3.05 H new ATOM 0 HB3 LYS A 39 4.772 6.845 -7.248 1.00 3.05 H new ATOM 0 HG2 LYS A 39 5.843 4.820 -6.265 1.00 61.10 H new ATOM 0 HG3 LYS A 39 4.271 4.206 -5.794 1.00 61.10 H new ATOM 0 HD2 LYS A 39 3.576 4.082 -8.182 1.00 50.41 H new ATOM 0 HD3 LYS A 39 5.111 4.765 -8.682 1.00 50.41 H new ATOM 0 HE2 LYS A 39 6.308 2.801 -7.717 1.00 10.42 H new ATOM 0 HE3 LYS A 39 4.780 2.121 -7.192 1.00 10.42 H new ATOM 0 HZ1 LYS A 39 4.429 1.282 -9.194 1.00 25.01 H new ATOM 0 HZ2 LYS A 39 4.701 2.771 -9.963 1.00 25.01 H new ATOM 0 HZ3 LYS A 39 6.007 1.743 -9.617 1.00 25.01 H new ATOM 297 N ILE A 40 6.181 6.409 -3.614 1.00 74.31 N ATOM 298 CA ILE A 40 7.566 6.430 -3.097 1.00 62.24 C ATOM 299 C ILE A 40 8.299 5.117 -3.422 1.00 52.52 C ATOM 300 O ILE A 40 9.529 5.035 -3.296 1.00 22.11 O ATOM 301 CB ILE A 40 7.608 6.711 -1.549 1.00 61.12 C ATOM 302 CG1 ILE A 40 6.961 5.549 -0.717 1.00 15.43 C ATOM 303 CG2 ILE A 40 6.925 8.067 -1.241 1.00 45.43 C ATOM 304 CD1 ILE A 40 7.195 5.633 0.786 1.00 54.24 C ATOM 0 H ILE A 40 5.537 5.855 -3.049 1.00 74.31 H new ATOM 0 HA ILE A 40 8.081 7.249 -3.599 1.00 62.24 H new ATOM 0 HB ILE A 40 8.654 6.763 -1.247 1.00 61.12 H new ATOM 0 HG12 ILE A 40 5.887 5.542 -0.904 1.00 15.43 H new ATOM 0 HG13 ILE A 40 7.354 4.599 -1.079 1.00 15.43 H new ATOM 0 HG21 ILE A 40 6.958 8.255 -0.168 1.00 45.43 H new ATOM 0 HG22 ILE A 40 7.449 8.866 -1.766 1.00 45.43 H new ATOM 0 HG23 ILE A 40 5.887 8.035 -1.572 1.00 45.43 H new ATOM 0 HD11 ILE A 40 6.711 4.789 1.277 1.00 54.24 H new ATOM 0 HD12 ILE A 40 8.265 5.607 0.990 1.00 54.24 H new ATOM 0 HD13 ILE A 40 6.776 6.564 1.168 1.00 54.24 H new ATOM 316 N GLY A 41 7.528 4.095 -3.845 1.00 70.03 N ATOM 317 CA GLY A 41 8.081 2.785 -4.171 1.00 71.52 C ATOM 318 C GLY A 41 7.011 1.728 -4.375 1.00 65.23 C ATOM 319 O GLY A 41 5.807 2.027 -4.392 1.00 63.21 O ATOM 0 H GLY A 41 6.517 4.162 -3.966 1.00 70.03 H new ATOM 0 HA2 GLY A 41 8.683 2.865 -5.076 1.00 71.52 H new ATOM 0 HA3 GLY A 41 8.750 2.469 -3.370 1.00 71.52 H new ATOM 323 N THR A 42 7.464 0.481 -4.551 1.00 61.34 N ATOM 324 CA THR A 42 6.600 -0.706 -4.611 1.00 53.44 C ATOM 325 C THR A 42 7.200 -1.814 -3.722 1.00 73.32 C ATOM 326 O THR A 42 8.412 -2.067 -3.771 1.00 44.10 O ATOM 327 CB THR A 42 6.460 -1.215 -6.088 1.00 63.22 C ATOM 328 OG1 THR A 42 5.997 -0.147 -6.927 1.00 52.41 O ATOM 329 CG2 THR A 42 5.498 -2.410 -6.214 1.00 40.03 C ATOM 0 H THR A 42 8.455 0.264 -4.657 1.00 61.34 H new ATOM 0 HA THR A 42 5.606 -0.443 -4.248 1.00 53.44 H new ATOM 0 HB THR A 42 7.447 -1.551 -6.404 1.00 63.22 H new ATOM 0 HG1 THR A 42 5.048 -0.280 -7.133 1.00 52.41 H new ATOM 0 HG21 THR A 42 5.439 -2.721 -7.257 1.00 40.03 H new ATOM 0 HG22 THR A 42 5.866 -3.238 -5.608 1.00 40.03 H new ATOM 0 HG23 THR A 42 4.507 -2.118 -5.866 1.00 40.03 H new ATOM 337 N ILE A 43 6.354 -2.451 -2.900 1.00 64.13 N ATOM 338 CA ILE A 43 6.732 -3.610 -2.063 1.00 24.52 C ATOM 339 C ILE A 43 6.029 -4.875 -2.596 1.00 62.32 C ATOM 340 O ILE A 43 5.038 -4.780 -3.330 1.00 14.44 O ATOM 341 CB ILE A 43 6.373 -3.388 -0.539 1.00 61.42 C ATOM 342 CG1 ILE A 43 4.844 -3.095 -0.356 1.00 74.45 C ATOM 343 CG2 ILE A 43 7.250 -2.265 0.077 1.00 24.23 C ATOM 344 CD1 ILE A 43 4.388 -2.875 1.079 1.00 33.21 C ATOM 0 H ILE A 43 5.377 -2.177 -2.793 1.00 64.13 H new ATOM 0 HA ILE A 43 7.814 -3.730 -2.123 1.00 24.52 H new ATOM 0 HB ILE A 43 6.593 -4.310 -0.000 1.00 61.42 H new ATOM 0 HG12 ILE A 43 4.589 -2.211 -0.940 1.00 74.45 H new ATOM 0 HG13 ILE A 43 4.279 -3.928 -0.775 1.00 74.45 H new ATOM 0 HG21 ILE A 43 6.985 -2.130 1.126 1.00 24.23 H new ATOM 0 HG22 ILE A 43 8.302 -2.542 0.001 1.00 24.23 H new ATOM 0 HG23 ILE A 43 7.080 -1.333 -0.463 1.00 24.23 H new ATOM 0 HD11 ILE A 43 3.316 -2.680 1.094 1.00 33.21 H new ATOM 0 HD12 ILE A 43 4.604 -3.765 1.670 1.00 33.21 H new ATOM 0 HD13 ILE A 43 4.918 -2.022 1.502 1.00 33.21 H new ATOM 356 N SER A 44 6.563 -6.050 -2.234 1.00 34.14 N ATOM 357 CA SER A 44 6.009 -7.346 -2.654 1.00 32.54 C ATOM 358 C SER A 44 6.373 -8.437 -1.630 1.00 22.13 C ATOM 359 O SER A 44 7.505 -8.483 -1.126 1.00 72.03 O ATOM 360 CB SER A 44 6.524 -7.715 -4.068 1.00 60.23 C ATOM 361 OG SER A 44 5.872 -8.870 -4.579 1.00 45.23 O ATOM 0 H SER A 44 7.390 -6.129 -1.642 1.00 34.14 H new ATOM 0 HA SER A 44 4.922 -7.271 -2.698 1.00 32.54 H new ATOM 0 HB2 SER A 44 6.362 -6.876 -4.745 1.00 60.23 H new ATOM 0 HB3 SER A 44 7.599 -7.891 -4.030 1.00 60.23 H new ATOM 0 HG SER A 44 5.204 -8.601 -5.244 1.00 45.23 H new ATOM 367 N THR A 45 5.400 -9.313 -1.334 1.00 74.52 N ATOM 368 CA THR A 45 5.555 -10.414 -0.365 1.00 24.13 C ATOM 369 C THR A 45 6.260 -11.621 -1.023 1.00 3.30 C ATOM 370 O THR A 45 6.430 -11.653 -2.249 1.00 24.41 O ATOM 371 CB THR A 45 4.166 -10.850 0.215 1.00 11.32 C ATOM 372 OG1 THR A 45 3.364 -11.465 -0.802 1.00 22.43 O ATOM 373 CG2 THR A 45 3.391 -9.655 0.810 1.00 42.30 C ATOM 0 H THR A 45 4.475 -9.278 -1.763 1.00 74.52 H new ATOM 0 HA THR A 45 6.172 -10.053 0.457 1.00 24.13 H new ATOM 0 HB THR A 45 4.367 -11.566 1.012 1.00 11.32 H new ATOM 0 HG1 THR A 45 2.501 -11.732 -0.421 1.00 22.43 H new ATOM 0 HG21 THR A 45 2.434 -10.000 1.201 1.00 42.30 H new ATOM 0 HG22 THR A 45 3.973 -9.209 1.617 1.00 42.30 H new ATOM 0 HG23 THR A 45 3.218 -8.910 0.033 1.00 42.30 H new ATOM 381 N THR A 46 6.685 -12.587 -0.192 1.00 33.22 N ATOM 382 CA THR A 46 7.379 -13.804 -0.648 1.00 2.35 C ATOM 383 C THR A 46 6.474 -14.658 -1.568 1.00 2.12 C ATOM 384 O THR A 46 6.828 -14.927 -2.722 1.00 12.41 O ATOM 385 CB THR A 46 7.835 -14.654 0.582 1.00 74.31 C ATOM 386 OG1 THR A 46 8.580 -13.825 1.494 1.00 73.50 O ATOM 387 CG2 THR A 46 8.685 -15.875 0.182 1.00 72.50 C ATOM 0 H THR A 46 6.557 -12.546 0.819 1.00 33.22 H new ATOM 0 HA THR A 46 8.253 -13.496 -1.222 1.00 2.35 H new ATOM 0 HB THR A 46 6.933 -15.033 1.062 1.00 74.31 H new ATOM 0 HG1 THR A 46 8.863 -14.360 2.265 1.00 73.50 H new ATOM 0 HG21 THR A 46 8.973 -16.427 1.077 1.00 72.50 H new ATOM 0 HG22 THR A 46 8.104 -16.524 -0.474 1.00 72.50 H new ATOM 0 HG23 THR A 46 9.581 -15.539 -0.341 1.00 72.50 H new ATOM 395 N GLY A 47 5.303 -15.062 -1.036 1.00 32.25 N ATOM 396 CA GLY A 47 4.350 -15.888 -1.780 1.00 64.52 C ATOM 397 C GLY A 47 3.419 -16.678 -0.859 1.00 34.45 C ATOM 398 O GLY A 47 3.884 -17.230 0.149 1.00 1.44 O ATOM 0 H GLY A 47 5.000 -14.825 -0.091 1.00 32.25 H new ATOM 0 HA2 GLY A 47 3.755 -15.251 -2.434 1.00 64.52 H new ATOM 0 HA3 GLY A 47 4.896 -16.580 -2.420 1.00 64.52 H new ATOM 402 N GLU A 48 2.112 -16.711 -1.221 1.00 71.02 N ATOM 403 CA GLU A 48 1.045 -17.460 -0.511 1.00 61.45 C ATOM 404 C GLU A 48 0.851 -16.988 0.942 1.00 11.51 C ATOM 405 O GLU A 48 1.605 -17.387 1.838 1.00 65.34 O ATOM 406 CB GLU A 48 1.295 -18.995 -0.526 1.00 30.35 C ATOM 407 CG GLU A 48 0.166 -19.831 0.128 1.00 3.02 C ATOM 408 CD GLU A 48 0.564 -21.292 0.383 1.00 63.20 C ATOM 409 OE1 GLU A 48 0.487 -22.121 -0.549 1.00 52.10 O ATOM 410 OE2 GLU A 48 0.968 -21.619 1.518 1.00 52.23 O ATOM 0 H GLU A 48 1.762 -16.205 -2.035 1.00 71.02 H new ATOM 0 HA GLU A 48 0.130 -17.246 -1.064 1.00 61.45 H new ATOM 0 HB2 GLU A 48 1.421 -19.321 -1.559 1.00 30.35 H new ATOM 0 HB3 GLU A 48 2.232 -19.204 -0.009 1.00 30.35 H new ATOM 0 HG2 GLU A 48 -0.118 -19.369 1.073 1.00 3.02 H new ATOM 0 HG3 GLU A 48 -0.713 -19.808 -0.516 1.00 3.02 H new ATOM 417 N MET A 49 -0.154 -16.135 1.161 1.00 22.41 N ATOM 418 CA MET A 49 -0.654 -15.782 2.507 1.00 1.33 C ATOM 419 C MET A 49 -2.165 -15.518 2.425 1.00 74.30 C ATOM 420 O MET A 49 -2.684 -15.124 1.372 1.00 54.23 O ATOM 421 CB MET A 49 0.076 -14.540 3.134 1.00 74.12 C ATOM 422 CG MET A 49 1.502 -14.816 3.658 1.00 61.32 C ATOM 423 SD MET A 49 2.233 -13.437 4.568 1.00 43.02 S ATOM 424 CE MET A 49 2.369 -12.178 3.300 1.00 0.20 C ATOM 0 H MET A 49 -0.652 -15.662 0.407 1.00 22.41 H new ATOM 0 HA MET A 49 -0.443 -16.625 3.165 1.00 1.33 H new ATOM 0 HB2 MET A 49 0.127 -13.751 2.384 1.00 74.12 H new ATOM 0 HB3 MET A 49 -0.529 -14.159 3.956 1.00 74.12 H new ATOM 0 HG2 MET A 49 1.476 -15.692 4.306 1.00 61.32 H new ATOM 0 HG3 MET A 49 2.146 -15.063 2.814 1.00 61.32 H new ATOM 0 HE1 MET A 49 2.601 -11.219 3.763 1.00 0.20 H new ATOM 0 HE2 MET A 49 3.164 -12.447 2.604 1.00 0.20 H new ATOM 0 HE3 MET A 49 1.425 -12.102 2.760 1.00 0.20 H new ATOM 434 N SER A 50 -2.861 -15.778 3.537 1.00 71.32 N ATOM 435 CA SER A 50 -4.258 -15.365 3.726 1.00 14.22 C ATOM 436 C SER A 50 -4.319 -13.810 3.694 1.00 54.32 C ATOM 437 O SER A 50 -3.560 -13.173 4.432 1.00 5.21 O ATOM 438 CB SER A 50 -4.781 -15.955 5.061 1.00 61.13 C ATOM 439 OG SER A 50 -3.870 -15.701 6.121 1.00 70.03 O ATOM 0 H SER A 50 -2.472 -16.282 4.334 1.00 71.32 H new ATOM 0 HA SER A 50 -4.900 -15.742 2.930 1.00 14.22 H new ATOM 0 HB2 SER A 50 -5.752 -15.521 5.299 1.00 61.13 H new ATOM 0 HB3 SER A 50 -4.930 -17.029 4.954 1.00 61.13 H new ATOM 0 HG SER A 50 -4.240 -15.012 6.712 1.00 70.03 H new ATOM 445 N PRO A 51 -5.189 -13.186 2.811 1.00 51.41 N ATOM 446 CA PRO A 51 -5.147 -11.732 2.483 1.00 41.01 C ATOM 447 C PRO A 51 -5.147 -10.787 3.700 1.00 60.22 C ATOM 448 O PRO A 51 -4.566 -9.715 3.626 1.00 72.33 O ATOM 449 CB PRO A 51 -6.404 -11.517 1.599 1.00 53.01 C ATOM 450 CG PRO A 51 -6.646 -12.851 0.979 1.00 35.21 C ATOM 451 CD PRO A 51 -6.283 -13.856 2.057 1.00 13.04 C ATOM 0 HA PRO A 51 -4.208 -11.482 1.990 1.00 41.01 H new ATOM 0 HB2 PRO A 51 -7.258 -11.193 2.193 1.00 53.01 H new ATOM 0 HB3 PRO A 51 -6.233 -10.751 0.843 1.00 53.01 H new ATOM 0 HG2 PRO A 51 -7.686 -12.961 0.671 1.00 35.21 H new ATOM 0 HG3 PRO A 51 -6.034 -12.989 0.088 1.00 35.21 H new ATOM 0 HD2 PRO A 51 -7.135 -14.078 2.700 1.00 13.04 H new ATOM 0 HD3 PRO A 51 -5.952 -14.802 1.628 1.00 13.04 H new ATOM 459 N LEU A 52 -5.790 -11.197 4.811 1.00 22.35 N ATOM 460 CA LEU A 52 -5.829 -10.400 6.062 1.00 21.55 C ATOM 461 C LEU A 52 -4.391 -10.243 6.610 1.00 2.22 C ATOM 462 O LEU A 52 -3.939 -9.132 6.900 1.00 71.23 O ATOM 463 CB LEU A 52 -6.775 -11.094 7.102 1.00 32.44 C ATOM 464 CG LEU A 52 -7.346 -10.233 8.297 1.00 33.33 C ATOM 465 CD1 LEU A 52 -6.274 -9.833 9.339 1.00 65.25 C ATOM 466 CD2 LEU A 52 -8.108 -8.996 7.772 1.00 44.11 C ATOM 0 H LEU A 52 -6.294 -12.082 4.871 1.00 22.35 H new ATOM 0 HA LEU A 52 -6.228 -9.405 5.864 1.00 21.55 H new ATOM 0 HB2 LEU A 52 -7.624 -11.505 6.555 1.00 32.44 H new ATOM 0 HB3 LEU A 52 -6.234 -11.937 7.531 1.00 32.44 H new ATOM 0 HG LEU A 52 -8.048 -10.877 8.827 1.00 33.33 H new ATOM 0 HD11 LEU A 52 -6.738 -9.244 10.130 1.00 65.25 H new ATOM 0 HD12 LEU A 52 -5.831 -10.732 9.768 1.00 65.25 H new ATOM 0 HD13 LEU A 52 -5.498 -9.242 8.854 1.00 65.25 H new ATOM 0 HD21 LEU A 52 -8.491 -8.420 8.614 1.00 44.11 H new ATOM 0 HD22 LEU A 52 -7.432 -8.374 7.185 1.00 44.11 H new ATOM 0 HD23 LEU A 52 -8.939 -9.320 7.146 1.00 44.11 H new ATOM 478 N ASP A 53 -3.680 -11.377 6.695 1.00 53.11 N ATOM 479 CA ASP A 53 -2.298 -11.444 7.226 1.00 40.11 C ATOM 480 C ASP A 53 -1.287 -10.870 6.225 1.00 12.02 C ATOM 481 O ASP A 53 -0.228 -10.366 6.622 1.00 74.02 O ATOM 482 CB ASP A 53 -1.943 -12.907 7.583 1.00 12.21 C ATOM 483 CG ASP A 53 -2.830 -13.455 8.713 1.00 54.22 C ATOM 484 OD1 ASP A 53 -3.957 -13.916 8.429 1.00 1.50 O ATOM 485 OD2 ASP A 53 -2.420 -13.405 9.894 1.00 62.32 O ATOM 0 H ASP A 53 -4.044 -12.282 6.397 1.00 53.11 H new ATOM 0 HA ASP A 53 -2.247 -10.835 8.129 1.00 40.11 H new ATOM 0 HB2 ASP A 53 -2.055 -13.534 6.698 1.00 12.21 H new ATOM 0 HB3 ASP A 53 -0.897 -12.963 7.883 1.00 12.21 H new ATOM 490 N ALA A 54 -1.631 -10.956 4.924 1.00 21.44 N ATOM 491 CA ALA A 54 -0.840 -10.343 3.837 1.00 54.41 C ATOM 492 C ALA A 54 -0.832 -8.816 3.995 1.00 3.10 C ATOM 493 O ALA A 54 0.215 -8.173 3.872 1.00 2.20 O ATOM 494 CB ALA A 54 -1.398 -10.759 2.460 1.00 21.55 C ATOM 0 H ALA A 54 -2.462 -11.450 4.598 1.00 21.44 H new ATOM 0 HA ALA A 54 0.188 -10.700 3.899 1.00 54.41 H new ATOM 0 HB1 ALA A 54 -0.803 -10.298 1.672 1.00 21.55 H new ATOM 0 HB2 ALA A 54 -1.353 -11.844 2.362 1.00 21.55 H new ATOM 0 HB3 ALA A 54 -2.433 -10.430 2.372 1.00 21.55 H new ATOM 500 N ARG A 55 -2.018 -8.261 4.312 1.00 35.24 N ATOM 501 CA ARG A 55 -2.204 -6.819 4.563 1.00 31.32 C ATOM 502 C ARG A 55 -1.347 -6.353 5.750 1.00 73.55 C ATOM 503 O ARG A 55 -0.733 -5.298 5.681 1.00 12.31 O ATOM 504 CB ARG A 55 -3.697 -6.509 4.827 1.00 45.04 C ATOM 505 CG ARG A 55 -4.607 -6.664 3.595 1.00 2.24 C ATOM 506 CD ARG A 55 -6.102 -6.553 3.942 1.00 73.12 C ATOM 507 NE ARG A 55 -6.965 -6.651 2.745 1.00 43.54 N ATOM 508 CZ ARG A 55 -7.754 -7.693 2.426 1.00 60.33 C ATOM 509 NH1 ARG A 55 -7.813 -8.764 3.215 1.00 51.34 N ATOM 510 NH2 ARG A 55 -8.498 -7.656 1.324 1.00 44.22 N ATOM 0 H ARG A 55 -2.877 -8.803 4.401 1.00 35.24 H new ATOM 0 HA ARG A 55 -1.881 -6.275 3.675 1.00 31.32 H new ATOM 0 HB2 ARG A 55 -4.058 -7.169 5.616 1.00 45.04 H new ATOM 0 HB3 ARG A 55 -3.783 -5.489 5.201 1.00 45.04 H new ATOM 0 HG2 ARG A 55 -4.351 -5.900 2.861 1.00 2.24 H new ATOM 0 HG3 ARG A 55 -4.418 -7.631 3.128 1.00 2.24 H new ATOM 0 HD2 ARG A 55 -6.369 -7.342 4.645 1.00 73.12 H new ATOM 0 HD3 ARG A 55 -6.287 -5.603 4.444 1.00 73.12 H new ATOM 0 HE ARG A 55 -6.962 -5.858 2.104 1.00 43.54 H new ATOM 0 HH11 ARG A 55 -7.257 -8.799 4.069 1.00 51.34 H new ATOM 0 HH12 ARG A 55 -8.414 -9.549 2.965 1.00 51.34 H new ATOM 0 HH21 ARG A 55 -8.471 -6.836 0.718 1.00 44.22 H new ATOM 0 HH22 ARG A 55 -9.095 -8.448 1.085 1.00 44.22 H new ATOM 524 N GLU A 56 -1.313 -7.172 6.821 1.00 43.55 N ATOM 525 CA GLU A 56 -0.527 -6.890 8.048 1.00 71.32 C ATOM 526 C GLU A 56 0.973 -6.774 7.727 1.00 62.51 C ATOM 527 O GLU A 56 1.666 -5.860 8.213 1.00 20.54 O ATOM 528 CB GLU A 56 -0.768 -8.005 9.108 1.00 64.00 C ATOM 529 CG GLU A 56 -2.219 -8.105 9.602 1.00 51.24 C ATOM 530 CD GLU A 56 -2.693 -6.813 10.289 1.00 22.24 C ATOM 531 OE1 GLU A 56 -2.276 -6.560 11.442 1.00 35.02 O ATOM 532 OE2 GLU A 56 -3.461 -6.042 9.685 1.00 63.40 O ATOM 0 H GLU A 56 -1.830 -8.050 6.863 1.00 43.55 H new ATOM 0 HA GLU A 56 -0.861 -5.936 8.455 1.00 71.32 H new ATOM 0 HB2 GLU A 56 -0.475 -8.964 8.682 1.00 64.00 H new ATOM 0 HB3 GLU A 56 -0.117 -7.824 9.963 1.00 64.00 H new ATOM 0 HG2 GLU A 56 -2.873 -8.326 8.759 1.00 51.24 H new ATOM 0 HG3 GLU A 56 -2.306 -8.938 10.300 1.00 51.24 H new ATOM 539 N ASP A 57 1.446 -7.706 6.887 1.00 43.32 N ATOM 540 CA ASP A 57 2.845 -7.747 6.419 1.00 62.05 C ATOM 541 C ASP A 57 3.165 -6.495 5.577 1.00 51.41 C ATOM 542 O ASP A 57 4.217 -5.872 5.744 1.00 73.11 O ATOM 543 CB ASP A 57 3.091 -9.051 5.601 1.00 53.51 C ATOM 544 CG ASP A 57 4.548 -9.261 5.133 1.00 14.24 C ATOM 545 OD1 ASP A 57 5.485 -8.992 5.915 1.00 33.11 O ATOM 546 OD2 ASP A 57 4.765 -9.739 3.999 1.00 30.50 O ATOM 0 H ASP A 57 0.869 -8.457 6.510 1.00 43.32 H new ATOM 0 HA ASP A 57 3.512 -7.750 7.281 1.00 62.05 H new ATOM 0 HB2 ASP A 57 2.794 -9.905 6.209 1.00 53.51 H new ATOM 0 HB3 ASP A 57 2.442 -9.041 4.726 1.00 53.51 H new ATOM 551 N LEU A 58 2.220 -6.125 4.700 1.00 21.33 N ATOM 552 CA LEU A 58 2.331 -4.940 3.820 1.00 52.02 C ATOM 553 C LEU A 58 2.278 -3.607 4.621 1.00 71.15 C ATOM 554 O LEU A 58 2.928 -2.627 4.235 1.00 5.31 O ATOM 555 CB LEU A 58 1.219 -4.993 2.734 1.00 65.42 C ATOM 556 CG LEU A 58 1.339 -6.158 1.685 1.00 1.52 C ATOM 557 CD1 LEU A 58 0.096 -6.232 0.769 1.00 30.24 C ATOM 558 CD2 LEU A 58 2.641 -6.052 0.851 1.00 70.12 C ATOM 0 H LEU A 58 1.348 -6.640 4.576 1.00 21.33 H new ATOM 0 HA LEU A 58 3.306 -4.966 3.334 1.00 52.02 H new ATOM 0 HB2 LEU A 58 0.254 -5.078 3.234 1.00 65.42 H new ATOM 0 HB3 LEU A 58 1.217 -4.045 2.196 1.00 65.42 H new ATOM 0 HG LEU A 58 1.388 -7.088 2.251 1.00 1.52 H new ATOM 0 HD11 LEU A 58 0.216 -7.049 0.058 1.00 30.24 H new ATOM 0 HD12 LEU A 58 -0.793 -6.407 1.375 1.00 30.24 H new ATOM 0 HD13 LEU A 58 -0.013 -5.293 0.227 1.00 30.24 H new ATOM 0 HD21 LEU A 58 2.685 -6.876 0.138 1.00 70.12 H new ATOM 0 HD22 LEU A 58 2.652 -5.105 0.312 1.00 70.12 H new ATOM 0 HD23 LEU A 58 3.504 -6.101 1.515 1.00 70.12 H new ATOM 570 N ILE A 59 1.511 -3.586 5.738 1.00 3.22 N ATOM 571 CA ILE A 59 1.453 -2.421 6.663 1.00 40.14 C ATOM 572 C ILE A 59 2.809 -2.275 7.367 1.00 64.50 C ATOM 573 O ILE A 59 3.320 -1.164 7.520 1.00 63.42 O ATOM 574 CB ILE A 59 0.302 -2.552 7.754 1.00 22.23 C ATOM 575 CG1 ILE A 59 -1.105 -2.543 7.088 1.00 22.24 C ATOM 576 CG2 ILE A 59 0.388 -1.438 8.842 1.00 52.33 C ATOM 577 CD1 ILE A 59 -2.270 -2.842 8.023 1.00 13.20 C ATOM 0 H ILE A 59 0.920 -4.366 6.024 1.00 3.22 H new ATOM 0 HA ILE A 59 1.225 -1.539 6.064 1.00 40.14 H new ATOM 0 HB ILE A 59 0.452 -3.511 8.251 1.00 22.23 H new ATOM 0 HG12 ILE A 59 -1.267 -1.566 6.633 1.00 22.24 H new ATOM 0 HG13 ILE A 59 -1.111 -3.275 6.281 1.00 22.24 H new ATOM 0 HG21 ILE A 59 -0.419 -1.571 9.563 1.00 52.33 H new ATOM 0 HG22 ILE A 59 1.348 -1.503 9.355 1.00 52.33 H new ATOM 0 HG23 ILE A 59 0.295 -0.460 8.370 1.00 52.33 H new ATOM 0 HD11 ILE A 59 -3.204 -2.811 7.462 1.00 13.20 H new ATOM 0 HD12 ILE A 59 -2.141 -3.832 8.460 1.00 13.20 H new ATOM 0 HD13 ILE A 59 -2.300 -2.096 8.817 1.00 13.20 H new ATOM 589 N LYS A 60 3.369 -3.426 7.784 1.00 21.35 N ATOM 590 CA LYS A 60 4.684 -3.501 8.446 1.00 50.03 C ATOM 591 C LYS A 60 5.794 -2.947 7.525 1.00 34.05 C ATOM 592 O LYS A 60 6.604 -2.116 7.954 1.00 41.33 O ATOM 593 CB LYS A 60 4.975 -4.969 8.874 1.00 22.23 C ATOM 594 CG LYS A 60 6.333 -5.180 9.587 1.00 15.45 C ATOM 595 CD LYS A 60 6.537 -6.622 10.102 1.00 52.32 C ATOM 596 CE LYS A 60 7.876 -6.782 10.843 1.00 15.02 C ATOM 597 NZ LYS A 60 8.055 -8.159 11.376 1.00 23.22 N ATOM 0 H LYS A 60 2.919 -4.334 7.670 1.00 21.35 H new ATOM 0 HA LYS A 60 4.669 -2.880 9.342 1.00 50.03 H new ATOM 0 HB2 LYS A 60 4.177 -5.305 9.536 1.00 22.23 H new ATOM 0 HB3 LYS A 60 4.943 -5.604 7.989 1.00 22.23 H new ATOM 0 HG2 LYS A 60 7.140 -4.931 8.898 1.00 15.45 H new ATOM 0 HG3 LYS A 60 6.406 -4.488 10.426 1.00 15.45 H new ATOM 0 HD2 LYS A 60 5.718 -6.888 10.770 1.00 52.32 H new ATOM 0 HD3 LYS A 60 6.502 -7.316 9.262 1.00 52.32 H new ATOM 0 HE2 LYS A 60 8.696 -6.546 10.165 1.00 15.02 H new ATOM 0 HE3 LYS A 60 7.924 -6.066 11.664 1.00 15.02 H new ATOM 0 HZ1 LYS A 60 8.969 -8.225 11.868 1.00 23.22 H new ATOM 0 HZ2 LYS A 60 7.287 -8.376 12.043 1.00 23.22 H new ATOM 0 HZ3 LYS A 60 8.035 -8.841 10.591 1.00 23.22 H new ATOM 611 N LYS A 61 5.790 -3.388 6.250 1.00 13.22 N ATOM 612 CA LYS A 61 6.756 -2.921 5.227 1.00 33.45 C ATOM 613 C LYS A 61 6.599 -1.404 4.982 1.00 42.20 C ATOM 614 O LYS A 61 7.582 -0.651 4.937 1.00 34.01 O ATOM 615 CB LYS A 61 6.558 -3.685 3.885 1.00 14.14 C ATOM 616 CG LYS A 61 6.762 -5.217 3.947 1.00 35.24 C ATOM 617 CD LYS A 61 6.622 -5.883 2.552 1.00 34.32 C ATOM 618 CE LYS A 61 6.591 -7.418 2.615 1.00 32.14 C ATOM 619 NZ LYS A 61 7.751 -7.989 3.347 1.00 21.12 N ATOM 0 H LYS A 61 5.122 -4.074 5.899 1.00 13.22 H new ATOM 0 HA LYS A 61 7.759 -3.122 5.604 1.00 33.45 H new ATOM 0 HB2 LYS A 61 5.550 -3.486 3.521 1.00 14.14 H new ATOM 0 HB3 LYS A 61 7.250 -3.275 3.149 1.00 14.14 H new ATOM 0 HG2 LYS A 61 7.749 -5.434 4.354 1.00 35.24 H new ATOM 0 HG3 LYS A 61 6.033 -5.652 4.630 1.00 35.24 H new ATOM 0 HD2 LYS A 61 5.708 -5.527 2.076 1.00 34.32 H new ATOM 0 HD3 LYS A 61 7.453 -5.568 1.921 1.00 34.32 H new ATOM 0 HE2 LYS A 61 5.669 -7.738 3.099 1.00 32.14 H new ATOM 0 HE3 LYS A 61 6.574 -7.818 1.601 1.00 32.14 H new ATOM 0 HZ1 LYS A 61 7.714 -9.027 3.300 1.00 21.12 H new ATOM 0 HZ2 LYS A 61 8.635 -7.654 2.913 1.00 21.12 H new ATOM 0 HZ3 LYS A 61 7.717 -7.686 4.341 1.00 21.12 H new ATOM 633 N ALA A 62 5.342 -0.969 4.837 1.00 13.52 N ATOM 634 CA ALA A 62 5.008 0.449 4.618 1.00 34.21 C ATOM 635 C ALA A 62 5.323 1.305 5.856 1.00 74.41 C ATOM 636 O ALA A 62 5.499 2.506 5.736 1.00 53.32 O ATOM 637 CB ALA A 62 3.548 0.591 4.216 1.00 44.50 C ATOM 0 H ALA A 62 4.529 -1.584 4.867 1.00 13.52 H new ATOM 0 HA ALA A 62 5.632 0.818 3.804 1.00 34.21 H new ATOM 0 HB1 ALA A 62 3.315 1.644 4.057 1.00 44.50 H new ATOM 0 HB2 ALA A 62 3.369 0.037 3.295 1.00 44.50 H new ATOM 0 HB3 ALA A 62 2.912 0.194 5.008 1.00 44.50 H new ATOM 643 N ASP A 63 5.349 0.687 7.046 1.00 23.45 N ATOM 644 CA ASP A 63 5.781 1.365 8.287 1.00 4.01 C ATOM 645 C ASP A 63 7.303 1.596 8.233 1.00 52.23 C ATOM 646 O ASP A 63 7.778 2.710 8.501 1.00 24.33 O ATOM 647 CB ASP A 63 5.387 0.538 9.539 1.00 54.21 C ATOM 648 CG ASP A 63 5.830 1.190 10.867 1.00 20.30 C ATOM 649 OD1 ASP A 63 5.183 2.155 11.314 1.00 1.24 O ATOM 650 OD2 ASP A 63 6.841 0.755 11.457 1.00 60.43 O ATOM 0 H ASP A 63 5.075 -0.286 7.180 1.00 23.45 H new ATOM 0 HA ASP A 63 5.276 2.328 8.364 1.00 4.01 H new ATOM 0 HB2 ASP A 63 4.305 0.404 9.551 1.00 54.21 H new ATOM 0 HB3 ASP A 63 5.831 -0.455 9.464 1.00 54.21 H new ATOM 655 N GLU A 64 8.043 0.535 7.825 1.00 15.22 N ATOM 656 CA GLU A 64 9.512 0.588 7.609 1.00 45.41 C ATOM 657 C GLU A 64 9.880 1.721 6.613 1.00 13.35 C ATOM 658 O GLU A 64 10.896 2.397 6.772 1.00 63.13 O ATOM 659 CB GLU A 64 10.040 -0.776 7.063 1.00 74.30 C ATOM 660 CG GLU A 64 9.752 -2.019 7.933 1.00 72.04 C ATOM 661 CD GLU A 64 10.469 -2.005 9.286 1.00 71.13 C ATOM 662 OE1 GLU A 64 11.690 -2.268 9.320 1.00 53.31 O ATOM 663 OE2 GLU A 64 9.829 -1.728 10.318 1.00 22.51 O ATOM 0 H GLU A 64 7.638 -0.382 7.636 1.00 15.22 H new ATOM 0 HA GLU A 64 9.982 0.792 8.571 1.00 45.41 H new ATOM 0 HB2 GLU A 64 9.606 -0.941 6.077 1.00 74.30 H new ATOM 0 HB3 GLU A 64 11.119 -0.696 6.927 1.00 74.30 H new ATOM 0 HG2 GLU A 64 8.678 -2.092 8.102 1.00 72.04 H new ATOM 0 HG3 GLU A 64 10.049 -2.912 7.384 1.00 72.04 H new ATOM 670 N LYS A 65 9.024 1.900 5.580 1.00 54.15 N ATOM 671 CA LYS A 65 9.176 2.964 4.551 1.00 23.22 C ATOM 672 C LYS A 65 8.456 4.290 4.940 1.00 10.30 C ATOM 673 O LYS A 65 8.667 5.316 4.275 1.00 73.25 O ATOM 674 CB LYS A 65 8.669 2.453 3.156 1.00 54.10 C ATOM 675 CG LYS A 65 9.669 1.560 2.362 1.00 3.12 C ATOM 676 CD LYS A 65 9.987 0.205 3.032 1.00 1.11 C ATOM 677 CE LYS A 65 10.974 -0.642 2.203 1.00 3.13 C ATOM 678 NZ LYS A 65 11.402 -1.871 2.920 1.00 43.41 N ATOM 0 H LYS A 65 8.205 1.310 5.433 1.00 54.15 H new ATOM 0 HA LYS A 65 10.240 3.191 4.488 1.00 23.22 H new ATOM 0 HB2 LYS A 65 7.748 1.890 3.308 1.00 54.10 H new ATOM 0 HB3 LYS A 65 8.416 3.318 2.543 1.00 54.10 H new ATOM 0 HG2 LYS A 65 9.260 1.373 1.369 1.00 3.12 H new ATOM 0 HG3 LYS A 65 10.600 2.111 2.225 1.00 3.12 H new ATOM 0 HD2 LYS A 65 10.407 0.382 4.022 1.00 1.11 H new ATOM 0 HD3 LYS A 65 9.062 -0.354 3.173 1.00 1.11 H new ATOM 0 HE2 LYS A 65 10.507 -0.919 1.258 1.00 3.13 H new ATOM 0 HE3 LYS A 65 11.851 -0.041 1.961 1.00 3.13 H new ATOM 0 HZ1 LYS A 65 12.064 -2.408 2.324 1.00 43.41 H new ATOM 0 HZ2 LYS A 65 11.872 -1.608 3.810 1.00 43.41 H new ATOM 0 HZ3 LYS A 65 10.570 -2.459 3.129 1.00 43.41 H new ATOM 692 N GLY A 66 7.619 4.275 6.001 1.00 73.22 N ATOM 693 CA GLY A 66 6.834 5.465 6.401 1.00 50.13 C ATOM 694 C GLY A 66 5.715 5.858 5.412 1.00 4.13 C ATOM 695 O GLY A 66 5.192 6.977 5.483 1.00 71.31 O ATOM 0 H GLY A 66 7.470 3.458 6.593 1.00 73.22 H new ATOM 0 HA2 GLY A 66 6.388 5.279 7.378 1.00 50.13 H new ATOM 0 HA3 GLY A 66 7.513 6.310 6.516 1.00 50.13 H new ATOM 699 N ALA A 67 5.354 4.938 4.494 1.00 34.44 N ATOM 700 CA ALA A 67 4.282 5.143 3.495 1.00 40.12 C ATOM 701 C ALA A 67 2.895 5.206 4.164 1.00 10.33 C ATOM 702 O ALA A 67 2.567 4.357 5.000 1.00 43.44 O ATOM 703 CB ALA A 67 4.321 4.018 2.455 1.00 43.45 C ATOM 0 H ALA A 67 5.801 4.024 4.424 1.00 34.44 H new ATOM 0 HA ALA A 67 4.454 6.099 3.000 1.00 40.12 H new ATOM 0 HB1 ALA A 67 3.530 4.173 1.721 1.00 43.45 H new ATOM 0 HB2 ALA A 67 5.288 4.021 1.952 1.00 43.45 H new ATOM 0 HB3 ALA A 67 4.173 3.059 2.951 1.00 43.45 H new ATOM 709 N ASP A 68 2.082 6.195 3.752 1.00 64.41 N ATOM 710 CA ASP A 68 0.774 6.482 4.373 1.00 20.45 C ATOM 711 C ASP A 68 -0.303 5.519 3.865 1.00 43.32 C ATOM 712 O ASP A 68 -1.248 5.227 4.587 1.00 10.13 O ATOM 713 CB ASP A 68 0.349 7.951 4.101 1.00 63.54 C ATOM 714 CG ASP A 68 1.253 8.991 4.809 1.00 10.01 C ATOM 715 OD1 ASP A 68 2.270 9.416 4.219 1.00 45.34 O ATOM 716 OD2 ASP A 68 0.945 9.390 5.950 1.00 24.31 O ATOM 0 H ASP A 68 2.312 6.819 2.979 1.00 64.41 H new ATOM 0 HA ASP A 68 0.879 6.340 5.449 1.00 20.45 H new ATOM 0 HB2 ASP A 68 0.368 8.135 3.027 1.00 63.54 H new ATOM 0 HB3 ASP A 68 -0.681 8.091 4.430 1.00 63.54 H new ATOM 721 N VAL A 69 -0.156 5.039 2.616 1.00 51.55 N ATOM 722 CA VAL A 69 -1.117 4.103 1.973 1.00 31.43 C ATOM 723 C VAL A 69 -0.358 2.960 1.266 1.00 14.34 C ATOM 724 O VAL A 69 0.730 3.159 0.717 1.00 41.04 O ATOM 725 CB VAL A 69 -2.081 4.852 0.946 1.00 73.54 C ATOM 726 CG1 VAL A 69 -2.874 3.875 0.028 1.00 1.02 C ATOM 727 CG2 VAL A 69 -3.057 5.796 1.691 1.00 34.20 C ATOM 0 H VAL A 69 0.632 5.286 2.017 1.00 51.55 H new ATOM 0 HA VAL A 69 -1.744 3.682 2.759 1.00 31.43 H new ATOM 0 HB VAL A 69 -1.433 5.442 0.298 1.00 73.54 H new ATOM 0 HG11 VAL A 69 -3.511 4.446 -0.647 1.00 1.02 H new ATOM 0 HG12 VAL A 69 -2.175 3.274 -0.554 1.00 1.02 H new ATOM 0 HG13 VAL A 69 -3.492 3.220 0.642 1.00 1.02 H new ATOM 0 HG21 VAL A 69 -3.703 6.295 0.969 1.00 34.20 H new ATOM 0 HG22 VAL A 69 -3.667 5.216 2.384 1.00 34.20 H new ATOM 0 HG23 VAL A 69 -2.489 6.543 2.246 1.00 34.20 H new ATOM 737 N VAL A 70 -0.956 1.755 1.324 1.00 22.03 N ATOM 738 CA VAL A 70 -0.487 0.547 0.634 1.00 24.42 C ATOM 739 C VAL A 70 -1.560 0.156 -0.406 1.00 72.10 C ATOM 740 O VAL A 70 -2.694 -0.181 -0.034 1.00 72.31 O ATOM 741 CB VAL A 70 -0.269 -0.643 1.645 1.00 31.33 C ATOM 742 CG1 VAL A 70 0.481 -1.817 0.985 1.00 45.13 C ATOM 743 CG2 VAL A 70 0.431 -0.172 2.940 1.00 10.41 C ATOM 0 H VAL A 70 -1.803 1.595 1.869 1.00 22.03 H new ATOM 0 HA VAL A 70 0.471 0.749 0.155 1.00 24.42 H new ATOM 0 HB VAL A 70 -1.255 -1.010 1.930 1.00 31.33 H new ATOM 0 HG11 VAL A 70 0.613 -2.619 1.712 1.00 45.13 H new ATOM 0 HG12 VAL A 70 -0.096 -2.187 0.137 1.00 45.13 H new ATOM 0 HG13 VAL A 70 1.457 -1.477 0.639 1.00 45.13 H new ATOM 0 HG21 VAL A 70 0.563 -1.020 3.611 1.00 10.41 H new ATOM 0 HG22 VAL A 70 1.405 0.251 2.694 1.00 10.41 H new ATOM 0 HG23 VAL A 70 -0.181 0.586 3.429 1.00 10.41 H new ATOM 753 N VAL A 71 -1.205 0.224 -1.700 1.00 61.30 N ATOM 754 CA VAL A 71 -2.157 0.057 -2.816 1.00 55.41 C ATOM 755 C VAL A 71 -2.109 -1.375 -3.361 1.00 35.03 C ATOM 756 O VAL A 71 -1.153 -1.735 -4.068 1.00 51.10 O ATOM 757 CB VAL A 71 -1.863 1.088 -3.968 1.00 34.04 C ATOM 758 CG1 VAL A 71 -2.890 0.976 -5.120 1.00 71.11 C ATOM 759 CG2 VAL A 71 -1.796 2.517 -3.392 1.00 71.11 C ATOM 0 H VAL A 71 -0.247 0.397 -2.005 1.00 61.30 H new ATOM 0 HA VAL A 71 -3.158 0.250 -2.431 1.00 55.41 H new ATOM 0 HB VAL A 71 -0.892 0.849 -4.402 1.00 34.04 H new ATOM 0 HG11 VAL A 71 -2.650 1.705 -5.894 1.00 71.11 H new ATOM 0 HG12 VAL A 71 -2.854 -0.028 -5.544 1.00 71.11 H new ATOM 0 HG13 VAL A 71 -3.891 1.171 -4.735 1.00 71.11 H new ATOM 0 HG21 VAL A 71 -1.592 3.224 -4.196 1.00 71.11 H new ATOM 0 HG22 VAL A 71 -2.748 2.765 -2.923 1.00 71.11 H new ATOM 0 HG23 VAL A 71 -1.000 2.573 -2.649 1.00 71.11 H new ATOM 769 N LEU A 72 -3.144 -2.178 -3.016 1.00 30.44 N ATOM 770 CA LEU A 72 -3.267 -3.574 -3.479 1.00 23.21 C ATOM 771 C LEU A 72 -3.437 -3.626 -5.009 1.00 72.11 C ATOM 772 O LEU A 72 -4.525 -3.355 -5.537 1.00 40.32 O ATOM 773 CB LEU A 72 -4.459 -4.319 -2.799 1.00 44.43 C ATOM 774 CG LEU A 72 -4.401 -4.490 -1.248 1.00 2.22 C ATOM 775 CD1 LEU A 72 -5.614 -5.313 -0.741 1.00 4.13 C ATOM 776 CD2 LEU A 72 -3.064 -5.125 -0.790 1.00 53.13 C ATOM 0 H LEU A 72 -3.910 -1.876 -2.414 1.00 30.44 H new ATOM 0 HA LEU A 72 -2.345 -4.081 -3.194 1.00 23.21 H new ATOM 0 HB2 LEU A 72 -5.376 -3.785 -3.046 1.00 44.43 H new ATOM 0 HB3 LEU A 72 -4.537 -5.310 -3.246 1.00 44.43 H new ATOM 0 HG LEU A 72 -4.453 -3.496 -0.804 1.00 2.22 H new ATOM 0 HD11 LEU A 72 -5.554 -5.420 0.342 1.00 4.13 H new ATOM 0 HD12 LEU A 72 -6.538 -4.798 -1.004 1.00 4.13 H new ATOM 0 HD13 LEU A 72 -5.604 -6.300 -1.204 1.00 4.13 H new ATOM 0 HD21 LEU A 72 -3.063 -5.227 0.295 1.00 53.13 H new ATOM 0 HD22 LEU A 72 -2.953 -6.108 -1.247 1.00 53.13 H new ATOM 0 HD23 LEU A 72 -2.235 -4.487 -1.095 1.00 53.13 H new ATOM 788 N THR A 73 -2.332 -3.921 -5.698 1.00 64.22 N ATOM 789 CA THR A 73 -2.321 -4.225 -7.138 1.00 43.11 C ATOM 790 C THR A 73 -2.127 -5.746 -7.349 1.00 21.42 C ATOM 791 O THR A 73 -1.864 -6.210 -8.463 1.00 32.43 O ATOM 792 CB THR A 73 -1.199 -3.404 -7.848 1.00 31.44 C ATOM 793 OG1 THR A 73 0.084 -3.721 -7.269 1.00 51.20 O ATOM 794 CG2 THR A 73 -1.474 -1.886 -7.742 1.00 34.23 C ATOM 0 H THR A 73 -1.407 -3.957 -5.270 1.00 64.22 H new ATOM 0 HA THR A 73 -3.276 -3.939 -7.580 1.00 43.11 H new ATOM 0 HB THR A 73 -1.191 -3.674 -8.904 1.00 31.44 H new ATOM 0 HG1 THR A 73 -0.027 -4.418 -6.589 1.00 51.20 H new ATOM 0 HG21 THR A 73 -0.678 -1.336 -8.244 1.00 34.23 H new ATOM 0 HG22 THR A 73 -2.429 -1.655 -8.215 1.00 34.23 H new ATOM 0 HG23 THR A 73 -1.509 -1.595 -6.692 1.00 34.23 H new ATOM 939 N GLY A 83 1.696 -11.020 -3.901 1.00 50.02 N ATOM 940 CA GLY A 83 1.351 -9.917 -2.998 1.00 22.44 C ATOM 941 C GLY A 83 2.113 -8.623 -3.244 1.00 73.53 C ATOM 942 O GLY A 83 2.857 -8.162 -2.370 1.00 73.33 O ATOM 0 HA2 GLY A 83 0.284 -9.715 -3.087 1.00 22.44 H new ATOM 0 HA3 GLY A 83 1.531 -10.238 -1.972 1.00 22.44 H new ATOM 946 N THR A 84 1.906 -8.017 -4.420 1.00 11.31 N ATOM 947 CA THR A 84 2.583 -6.770 -4.796 1.00 44.21 C ATOM 948 C THR A 84 1.639 -5.591 -4.574 1.00 3.43 C ATOM 949 O THR A 84 0.510 -5.572 -5.083 1.00 24.03 O ATOM 950 CB THR A 84 3.036 -6.799 -6.288 1.00 35.44 C ATOM 951 OG1 THR A 84 3.898 -7.915 -6.501 1.00 32.35 O ATOM 952 CG2 THR A 84 3.763 -5.513 -6.707 1.00 0.54 C ATOM 0 H THR A 84 1.270 -8.374 -5.133 1.00 11.31 H new ATOM 0 HA THR A 84 3.470 -6.662 -4.172 1.00 44.21 H new ATOM 0 HB THR A 84 2.137 -6.883 -6.898 1.00 35.44 H new ATOM 0 HG1 THR A 84 4.182 -7.935 -7.439 1.00 32.35 H new ATOM 0 HG21 THR A 84 4.057 -5.586 -7.754 1.00 0.54 H new ATOM 0 HG22 THR A 84 3.098 -4.660 -6.575 1.00 0.54 H new ATOM 0 HG23 THR A 84 4.651 -5.380 -6.090 1.00 0.54 H new ATOM 960 N ALA A 85 2.123 -4.607 -3.823 1.00 15.25 N ATOM 961 CA ALA A 85 1.370 -3.421 -3.470 1.00 1.11 C ATOM 962 C ALA A 85 2.273 -2.193 -3.595 1.00 61.42 C ATOM 963 O ALA A 85 3.402 -2.186 -3.088 1.00 41.13 O ATOM 964 CB ALA A 85 0.791 -3.563 -2.056 1.00 24.04 C ATOM 0 H ALA A 85 3.068 -4.617 -3.438 1.00 15.25 H new ATOM 0 HA ALA A 85 0.530 -3.297 -4.153 1.00 1.11 H new ATOM 0 HB1 ALA A 85 0.227 -2.665 -1.802 1.00 24.04 H new ATOM 0 HB2 ALA A 85 0.130 -4.429 -2.019 1.00 24.04 H new ATOM 0 HB3 ALA A 85 1.604 -3.695 -1.342 1.00 24.04 H new ATOM 970 N ASP A 86 1.779 -1.161 -4.284 1.00 34.02 N ATOM 971 CA ASP A 86 2.551 0.071 -4.538 1.00 30.14 C ATOM 972 C ASP A 86 2.351 1.011 -3.357 1.00 61.23 C ATOM 973 O ASP A 86 1.214 1.286 -2.980 1.00 33.51 O ATOM 974 CB ASP A 86 2.102 0.742 -5.867 1.00 23.33 C ATOM 975 CG ASP A 86 2.345 -0.149 -7.099 1.00 61.21 C ATOM 976 OD1 ASP A 86 1.692 -1.199 -7.216 1.00 54.11 O ATOM 977 OD2 ASP A 86 3.193 0.187 -7.953 1.00 1.22 O ATOM 0 H ASP A 86 0.840 -1.149 -4.682 1.00 34.02 H new ATOM 0 HA ASP A 86 3.609 -0.169 -4.642 1.00 30.14 H new ATOM 0 HB2 ASP A 86 1.042 0.986 -5.805 1.00 23.33 H new ATOM 0 HB3 ASP A 86 2.639 1.682 -5.993 1.00 23.33 H new ATOM 982 N ILE A 87 3.444 1.492 -2.754 1.00 3.50 N ATOM 983 CA ILE A 87 3.362 2.309 -1.527 1.00 62.13 C ATOM 984 C ILE A 87 3.436 3.811 -1.852 1.00 54.54 C ATOM 985 O ILE A 87 4.272 4.277 -2.653 1.00 51.53 O ATOM 986 CB ILE A 87 4.441 1.901 -0.459 1.00 65.24 C ATOM 987 CG1 ILE A 87 5.869 1.858 -1.078 1.00 61.13 C ATOM 988 CG2 ILE A 87 4.063 0.559 0.213 1.00 12.44 C ATOM 989 CD1 ILE A 87 6.984 1.522 -0.110 1.00 32.41 C ATOM 0 H ILE A 87 4.394 1.333 -3.090 1.00 3.50 H new ATOM 0 HA ILE A 87 2.389 2.108 -1.080 1.00 62.13 H new ATOM 0 HB ILE A 87 4.457 2.667 0.316 1.00 65.24 H new ATOM 0 HG12 ILE A 87 5.876 1.124 -1.884 1.00 61.13 H new ATOM 0 HG13 ILE A 87 6.081 2.828 -1.529 1.00 61.13 H new ATOM 0 HG21 ILE A 87 4.822 0.294 0.949 1.00 12.44 H new ATOM 0 HG22 ILE A 87 3.097 0.659 0.708 1.00 12.44 H new ATOM 0 HG23 ILE A 87 4.003 -0.223 -0.544 1.00 12.44 H new ATOM 0 HD11 ILE A 87 7.937 1.518 -0.640 1.00 32.41 H new ATOM 0 HD12 ILE A 87 7.014 2.268 0.684 1.00 32.41 H new ATOM 0 HD13 ILE A 87 6.805 0.538 0.323 1.00 32.41 H new ATOM 1001 N TYR A 88 2.530 4.549 -1.210 1.00 1.22 N ATOM 1002 CA TYR A 88 2.291 5.970 -1.435 1.00 62.13 C ATOM 1003 C TYR A 88 2.325 6.714 -0.102 1.00 41.42 C ATOM 1004 O TYR A 88 2.113 6.130 0.969 1.00 34.14 O ATOM 1005 CB TYR A 88 0.911 6.188 -2.127 1.00 52.33 C ATOM 1006 CG TYR A 88 0.863 5.838 -3.627 1.00 74.21 C ATOM 1007 CD1 TYR A 88 0.963 4.521 -4.080 1.00 43.31 C ATOM 1008 CD2 TYR A 88 0.697 6.832 -4.593 1.00 73.55 C ATOM 1009 CE1 TYR A 88 0.912 4.217 -5.426 1.00 62.12 C ATOM 1010 CE2 TYR A 88 0.643 6.529 -5.937 1.00 10.14 C ATOM 1011 CZ TYR A 88 0.743 5.220 -6.346 1.00 63.44 C ATOM 1012 OH TYR A 88 0.688 4.916 -7.684 1.00 44.32 O ATOM 0 H TYR A 88 1.921 4.156 -0.492 1.00 1.22 H new ATOM 0 HA TYR A 88 3.073 6.358 -2.088 1.00 62.13 H new ATOM 0 HB2 TYR A 88 0.164 5.589 -1.607 1.00 52.33 H new ATOM 0 HB3 TYR A 88 0.623 7.232 -2.005 1.00 52.33 H new ATOM 0 HD1 TYR A 88 1.083 3.723 -3.362 1.00 43.31 H new ATOM 0 HD2 TYR A 88 0.609 7.862 -4.280 1.00 73.55 H new ATOM 0 HE1 TYR A 88 1.005 3.192 -5.753 1.00 62.12 H new ATOM 0 HE2 TYR A 88 0.523 7.317 -6.666 1.00 10.14 H new ATOM 0 HH TYR A 88 0.564 5.739 -8.202 1.00 44.32 H new ATOM 1022 N LYS A 89 2.593 8.013 -0.190 1.00 1.12 N ATOM 1023 CA LYS A 89 2.544 8.932 0.942 1.00 63.41 C ATOM 1024 C LYS A 89 1.501 10.012 0.682 1.00 32.23 C ATOM 1025 O LYS A 89 1.283 10.408 -0.462 1.00 3.45 O ATOM 1026 CB LYS A 89 3.935 9.565 1.205 1.00 24.32 C ATOM 1027 CG LYS A 89 4.950 8.596 1.863 1.00 11.23 C ATOM 1028 CD LYS A 89 6.231 9.293 2.394 1.00 31.33 C ATOM 1029 CE LYS A 89 6.067 9.917 3.800 1.00 22.20 C ATOM 1030 NZ LYS A 89 4.933 10.875 3.892 1.00 54.43 N ATOM 0 H LYS A 89 2.855 8.465 -1.066 1.00 1.12 H new ATOM 0 HA LYS A 89 2.261 8.373 1.834 1.00 63.41 H new ATOM 0 HB2 LYS A 89 4.346 9.920 0.260 1.00 24.32 H new ATOM 0 HB3 LYS A 89 3.811 10.437 1.847 1.00 24.32 H new ATOM 0 HG2 LYS A 89 4.461 8.079 2.688 1.00 11.23 H new ATOM 0 HG3 LYS A 89 5.236 7.836 1.136 1.00 11.23 H new ATOM 0 HD2 LYS A 89 7.043 8.567 2.422 1.00 31.33 H new ATOM 0 HD3 LYS A 89 6.526 10.074 1.693 1.00 31.33 H new ATOM 0 HE2 LYS A 89 5.919 9.120 4.528 1.00 22.20 H new ATOM 0 HE3 LYS A 89 6.990 10.430 4.072 1.00 22.20 H new ATOM 0 HZ1 LYS A 89 5.026 11.441 4.760 1.00 54.43 H new ATOM 0 HZ2 LYS A 89 4.943 11.505 3.065 1.00 54.43 H new ATOM 0 HZ3 LYS A 89 4.036 10.350 3.916 1.00 54.43 H new ATOM 1044 N LYS A 90 0.878 10.488 1.764 1.00 61.41 N ATOM 1045 CA LYS A 90 -0.152 11.529 1.718 1.00 11.14 C ATOM 1046 C LYS A 90 0.549 12.864 1.403 1.00 4.32 C ATOM 1047 O LYS A 90 1.437 13.298 2.147 1.00 31.13 O ATOM 1048 CB LYS A 90 -0.940 11.542 3.078 1.00 41.31 C ATOM 1049 CG LYS A 90 -2.379 12.148 3.069 1.00 14.02 C ATOM 1050 CD LYS A 90 -2.448 13.654 2.707 1.00 24.11 C ATOM 1051 CE LYS A 90 -3.854 14.267 2.902 1.00 22.53 C ATOM 1052 NZ LYS A 90 -4.875 13.618 2.043 1.00 24.32 N ATOM 0 H LYS A 90 1.078 10.157 2.708 1.00 61.41 H new ATOM 0 HA LYS A 90 -0.891 11.344 0.939 1.00 11.14 H new ATOM 0 HB2 LYS A 90 -1.009 10.515 3.437 1.00 41.31 H new ATOM 0 HB3 LYS A 90 -0.346 12.095 3.806 1.00 41.31 H new ATOM 0 HG2 LYS A 90 -2.989 11.590 2.359 1.00 14.02 H new ATOM 0 HG3 LYS A 90 -2.825 12.005 4.053 1.00 14.02 H new ATOM 0 HD2 LYS A 90 -1.733 14.201 3.321 1.00 24.11 H new ATOM 0 HD3 LYS A 90 -2.143 13.785 1.669 1.00 24.11 H new ATOM 0 HE2 LYS A 90 -4.148 14.171 3.947 1.00 22.53 H new ATOM 0 HE3 LYS A 90 -3.818 15.333 2.677 1.00 22.53 H new ATOM 0 HZ1 LYS A 90 -5.163 14.274 1.289 1.00 24.32 H new ATOM 0 HZ2 LYS A 90 -4.475 12.757 1.618 1.00 24.32 H new ATOM 0 HZ3 LYS A 90 -5.704 13.367 2.619 1.00 24.32 H new ATOM 1066 N LYS A 91 0.173 13.462 0.264 1.00 50.51 N ATOM 1067 CA LYS A 91 0.771 14.709 -0.233 1.00 14.50 C ATOM 1068 C LYS A 91 0.479 15.866 0.736 1.00 62.35 C ATOM 1069 O LYS A 91 -0.687 16.107 1.082 1.00 11.32 O ATOM 1070 CB LYS A 91 0.235 15.030 -1.656 1.00 5.33 C ATOM 1071 CG LYS A 91 0.590 13.955 -2.708 1.00 2.33 C ATOM 1072 CD LYS A 91 0.022 14.257 -4.113 1.00 4.32 C ATOM 1073 CE LYS A 91 0.632 15.507 -4.758 1.00 55.41 C ATOM 1074 NZ LYS A 91 0.046 15.779 -6.094 1.00 24.01 N ATOM 0 H LYS A 91 -0.559 13.092 -0.342 1.00 50.51 H new ATOM 0 HA LYS A 91 1.852 14.582 -0.294 1.00 14.50 H new ATOM 0 HB2 LYS A 91 -0.849 15.138 -1.611 1.00 5.33 H new ATOM 0 HB3 LYS A 91 0.638 15.990 -1.979 1.00 5.33 H new ATOM 0 HG2 LYS A 91 1.674 13.867 -2.774 1.00 2.33 H new ATOM 0 HG3 LYS A 91 0.212 12.990 -2.372 1.00 2.33 H new ATOM 0 HD2 LYS A 91 0.199 13.399 -4.761 1.00 4.32 H new ATOM 0 HD3 LYS A 91 -1.058 14.384 -4.041 1.00 4.32 H new ATOM 0 HE2 LYS A 91 0.470 16.367 -4.108 1.00 55.41 H new ATOM 0 HE3 LYS A 91 1.710 15.378 -4.853 1.00 55.41 H new ATOM 0 HZ1 LYS A 91 0.484 16.632 -6.498 1.00 24.01 H new ATOM 0 HZ2 LYS A 91 0.222 14.969 -6.722 1.00 24.01 H new ATOM 0 HZ3 LYS A 91 -0.979 15.928 -6.000 1.00 24.01 H new