USER MOD reduce.3.24.130724 H: found=0, std=0, add=338, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 338 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 25 CYS SG : rot -153:sc= -3.56! USER MOD Set 1.2: A 36 CYS SG : rot 168:sc= -3.69! USER MOD Set 2.1: A 8 CYS SG : rot 97:sc= -5.19! USER MOD Set 2.2: A 31 CYS SG : rot 29:sc= -5.81! USER MOD Set 3.1: A 4 CYS SG : rot 171:sc= -3.43! USER MOD Set 3.2: A 17 CYS SG : rot -95:sc= -10! USER MOD Single : A 1 ILE N :NH3+ -161:sc= -0.0959 (180deg=-0.49) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ -172:sc= -0.0148 (180deg=-0.109) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0.849 (180deg=0.849) USER MOD Single : A 18 LYS NZ :NH3+ 142:sc= 1.08 (180deg=0.414) USER MOD Single : A 20 LYS NZ :NH3+ 145:sc= -0.384 (180deg=-2.14!) USER MOD Single : A 23 LYS NZ :NH3+ -136:sc= -1.45 (180deg=-3.72!) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 THR OG1 : rot -82:sc= 0.038 USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 -0.619 -2.992 -2.095 1.00 31.15 N ATOM 2 CA ILE A 1 0.363 -2.636 -3.120 1.00 22.11 C ATOM 3 C ILE A 1 1.737 -2.675 -2.494 1.00 54.25 C ATOM 4 O ILE A 1 1.955 -2.065 -1.446 1.00 11.41 O ATOM 5 CB ILE A 1 0.086 -1.214 -3.701 1.00 3.33 C ATOM 6 CG1 ILE A 1 -1.308 -1.169 -4.354 1.00 42.31 C ATOM 7 CG2 ILE A 1 1.168 -0.813 -4.713 1.00 14.32 C ATOM 8 CD1 ILE A 1 -1.716 0.202 -4.863 1.00 42.10 C ATOM 0 H1 ILE A 1 -1.507 -3.284 -2.551 1.00 31.15 H new ATOM 0 H2 ILE A 1 -0.251 -3.776 -1.519 1.00 31.15 H new ATOM 0 H3 ILE A 1 -0.798 -2.169 -1.485 1.00 31.15 H new ATOM 0 HA ILE A 1 0.295 -3.347 -3.943 1.00 22.11 H new ATOM 0 HB ILE A 1 0.112 -0.498 -2.880 1.00 3.33 H new ATOM 0 HG12 ILE A 1 -1.330 -1.873 -5.185 1.00 42.31 H new ATOM 0 HG13 ILE A 1 -2.047 -1.509 -3.629 1.00 42.31 H new ATOM 0 HG21 ILE A 1 0.951 0.182 -5.103 1.00 14.32 H new ATOM 0 HG22 ILE A 1 2.141 -0.806 -4.222 1.00 14.32 H new ATOM 0 HG23 ILE A 1 1.181 -1.529 -5.534 1.00 14.32 H new ATOM 0 HD11 ILE A 1 -2.710 0.144 -5.307 1.00 42.10 H new ATOM 0 HD12 ILE A 1 -1.730 0.909 -4.033 1.00 42.10 H new ATOM 0 HD13 ILE A 1 -1.002 0.539 -5.614 1.00 42.10 H new ATOM 22 N PHE A 2 2.650 -3.399 -3.104 1.00 3.44 N ATOM 23 CA PHE A 2 3.973 -3.549 -2.568 1.00 54.15 C ATOM 24 C PHE A 2 4.937 -3.823 -3.718 1.00 24.32 C ATOM 25 O PHE A 2 5.169 -4.984 -4.079 1.00 62.14 O ATOM 26 CB PHE A 2 3.972 -4.733 -1.594 1.00 50.21 C ATOM 27 CG PHE A 2 5.081 -4.760 -0.587 1.00 74.15 C ATOM 28 CD1 PHE A 2 6.339 -5.285 -0.878 1.00 51.12 C ATOM 29 CD2 PHE A 2 4.836 -4.296 0.694 1.00 41.12 C ATOM 30 CE1 PHE A 2 7.300 -5.331 0.098 1.00 40.20 C ATOM 31 CE2 PHE A 2 5.808 -4.337 1.657 1.00 44.04 C ATOM 32 CZ PHE A 2 7.038 -4.854 1.361 1.00 35.15 C ATOM 0 H PHE A 2 2.491 -3.896 -3.981 1.00 3.44 H new ATOM 0 HA PHE A 2 4.283 -2.645 -2.043 1.00 54.15 H new ATOM 0 HB2 PHE A 2 3.023 -4.736 -1.059 1.00 50.21 H new ATOM 0 HB3 PHE A 2 4.013 -5.655 -2.174 1.00 50.21 H new ATOM 0 HD1 PHE A 2 6.556 -5.654 -1.869 1.00 51.12 H new ATOM 0 HD2 PHE A 2 3.863 -3.895 0.937 1.00 41.12 H new ATOM 0 HE1 PHE A 2 8.272 -5.746 -0.127 1.00 40.20 H new ATOM 0 HE2 PHE A 2 5.603 -3.962 2.649 1.00 44.04 H new ATOM 0 HZ PHE A 2 7.805 -4.888 2.120 1.00 35.15 H new ATOM 42 N GLU A 3 5.436 -2.781 -4.339 1.00 22.42 N ATOM 43 CA GLU A 3 6.357 -2.956 -5.428 1.00 63.14 C ATOM 44 C GLU A 3 7.438 -1.885 -5.414 1.00 71.24 C ATOM 45 O GLU A 3 7.160 -0.689 -5.262 1.00 54.31 O ATOM 46 CB GLU A 3 5.640 -3.009 -6.782 1.00 12.51 C ATOM 47 CG GLU A 3 6.570 -3.338 -7.947 1.00 62.41 C ATOM 48 CD GLU A 3 7.301 -4.649 -7.739 1.00 13.13 C ATOM 49 OE1 GLU A 3 8.342 -4.673 -7.046 1.00 65.12 O ATOM 50 OE2 GLU A 3 6.852 -5.686 -8.254 1.00 50.22 O ATOM 0 H GLU A 3 5.220 -1.811 -4.109 1.00 22.42 H new ATOM 0 HA GLU A 3 6.843 -3.921 -5.286 1.00 63.14 H new ATOM 0 HB2 GLU A 3 4.848 -3.756 -6.737 1.00 12.51 H new ATOM 0 HB3 GLU A 3 5.161 -2.048 -6.969 1.00 12.51 H new ATOM 0 HG2 GLU A 3 5.991 -3.388 -8.869 1.00 62.41 H new ATOM 0 HG3 GLU A 3 7.296 -2.534 -8.069 1.00 62.41 H new ATOM 57 N CYS A 4 8.645 -2.329 -5.619 1.00 52.00 N ATOM 58 CA CYS A 4 9.850 -1.526 -5.567 1.00 70.33 C ATOM 59 C CYS A 4 10.817 -2.247 -6.527 1.00 14.50 C ATOM 60 O CYS A 4 10.373 -2.877 -7.477 1.00 51.54 O ATOM 61 CB CYS A 4 10.438 -1.582 -4.124 1.00 10.41 C ATOM 62 SG CYS A 4 9.234 -1.790 -2.773 1.00 53.03 S ATOM 0 H CYS A 4 8.833 -3.307 -5.838 1.00 52.00 H new ATOM 0 HA CYS A 4 9.680 -0.482 -5.830 1.00 70.33 H new ATOM 0 HB2 CYS A 4 11.152 -2.404 -4.077 1.00 10.41 H new ATOM 0 HB3 CYS A 4 10.997 -0.664 -3.946 1.00 10.41 H new ATOM 0 HG CYS A 4 9.866 -2.008 -1.658 1.00 53.03 H new ATOM 68 N VAL A 5 12.088 -2.183 -6.284 1.00 22.13 N ATOM 69 CA VAL A 5 13.034 -2.988 -6.995 1.00 44.13 C ATOM 70 C VAL A 5 13.588 -3.919 -5.951 1.00 14.15 C ATOM 71 O VAL A 5 13.263 -3.741 -4.783 1.00 70.53 O ATOM 72 CB VAL A 5 14.197 -2.154 -7.618 1.00 62.21 C ATOM 73 CG1 VAL A 5 13.686 -1.054 -8.530 1.00 34.23 C ATOM 74 CG2 VAL A 5 15.178 -1.610 -6.572 1.00 52.45 C ATOM 0 H VAL A 5 12.502 -1.568 -5.583 1.00 22.13 H new ATOM 0 HA VAL A 5 12.555 -3.494 -7.833 1.00 44.13 H new ATOM 0 HB VAL A 5 14.764 -2.853 -8.233 1.00 62.21 H new ATOM 0 HG11 VAL A 5 14.530 -0.500 -8.940 1.00 34.23 H new ATOM 0 HG12 VAL A 5 13.111 -1.494 -9.344 1.00 34.23 H new ATOM 0 HG13 VAL A 5 13.050 -0.376 -7.961 1.00 34.23 H new ATOM 0 HG21 VAL A 5 15.962 -1.040 -7.070 1.00 52.45 H new ATOM 0 HG22 VAL A 5 14.645 -0.962 -5.876 1.00 52.45 H new ATOM 0 HG23 VAL A 5 15.625 -2.441 -6.026 1.00 52.45 H new ATOM 84 N PHE A 6 14.324 -4.926 -6.304 1.00 24.34 N ATOM 85 CA PHE A 6 14.971 -5.671 -5.263 1.00 13.42 C ATOM 86 C PHE A 6 16.375 -5.983 -5.641 1.00 11.10 C ATOM 87 O PHE A 6 16.938 -7.035 -5.312 1.00 11.33 O ATOM 88 CB PHE A 6 14.217 -6.899 -4.794 1.00 44.24 C ATOM 89 CG PHE A 6 14.529 -7.223 -3.331 1.00 53.43 C ATOM 90 CD1 PHE A 6 13.834 -6.579 -2.310 1.00 43.31 C ATOM 91 CD2 PHE A 6 15.505 -8.154 -2.981 1.00 23.44 C ATOM 92 CE1 PHE A 6 14.094 -6.859 -0.979 1.00 50.12 C ATOM 93 CE2 PHE A 6 15.774 -8.437 -1.651 1.00 34.33 C ATOM 94 CZ PHE A 6 15.066 -7.792 -0.650 1.00 12.23 C ATOM 0 H PHE A 6 14.490 -5.244 -7.259 1.00 24.34 H new ATOM 0 HA PHE A 6 14.977 -5.019 -4.390 1.00 13.42 H new ATOM 0 HB2 PHE A 6 13.146 -6.736 -4.911 1.00 44.24 H new ATOM 0 HB3 PHE A 6 14.481 -7.751 -5.421 1.00 44.24 H new ATOM 0 HD1 PHE A 6 13.079 -5.848 -2.561 1.00 43.31 H new ATOM 0 HD2 PHE A 6 16.059 -8.662 -3.756 1.00 23.44 H new ATOM 0 HE1 PHE A 6 13.542 -6.353 -0.201 1.00 50.12 H new ATOM 0 HE2 PHE A 6 16.535 -9.160 -1.395 1.00 34.33 H new ATOM 0 HZ PHE A 6 15.271 -8.016 0.387 1.00 12.23 H new ATOM 104 N SER A 7 16.952 -5.080 -6.348 1.00 73.22 N ATOM 105 CA SER A 7 18.334 -5.126 -6.543 1.00 10.21 C ATOM 106 C SER A 7 18.886 -4.584 -5.244 1.00 31.35 C ATOM 107 O SER A 7 18.886 -3.367 -5.024 1.00 40.40 O ATOM 108 CB SER A 7 18.703 -4.267 -7.716 1.00 2.45 C ATOM 109 OG SER A 7 17.900 -4.605 -8.845 1.00 24.50 O ATOM 0 H SER A 7 16.475 -4.300 -6.799 1.00 73.22 H new ATOM 0 HA SER A 7 18.724 -6.119 -6.766 1.00 10.21 H new ATOM 0 HB2 SER A 7 18.565 -3.216 -7.464 1.00 2.45 H new ATOM 0 HB3 SER A 7 19.757 -4.401 -7.957 1.00 2.45 H new ATOM 0 HG SER A 7 18.148 -4.037 -9.604 1.00 24.50 H new ATOM 115 N CYS A 8 19.198 -5.503 -4.339 1.00 71.42 N ATOM 116 CA CYS A 8 19.501 -5.176 -2.976 1.00 72.23 C ATOM 117 C CYS A 8 20.822 -4.420 -2.811 1.00 21.22 C ATOM 118 O CYS A 8 21.901 -4.991 -2.583 1.00 11.31 O ATOM 119 CB CYS A 8 19.358 -6.417 -2.064 1.00 42.21 C ATOM 120 SG CYS A 8 19.438 -6.086 -0.292 1.00 61.12 S ATOM 0 H CYS A 8 19.245 -6.501 -4.545 1.00 71.42 H new ATOM 0 HA CYS A 8 18.753 -4.459 -2.638 1.00 72.23 H new ATOM 0 HB2 CYS A 8 18.406 -6.901 -2.284 1.00 42.21 H new ATOM 0 HB3 CYS A 8 20.144 -7.128 -2.320 1.00 42.21 H new ATOM 0 HG CYS A 8 18.233 -5.999 0.188 1.00 61.12 H new ATOM 126 N ASP A 9 20.699 -3.153 -3.037 1.00 62.23 N ATOM 127 CA ASP A 9 21.685 -2.156 -2.865 1.00 61.01 C ATOM 128 C ASP A 9 21.077 -1.246 -1.854 1.00 21.33 C ATOM 129 O ASP A 9 19.918 -1.434 -1.502 1.00 1.24 O ATOM 130 CB ASP A 9 21.875 -1.361 -4.168 1.00 34.03 C ATOM 131 CG ASP A 9 22.585 -2.100 -5.297 1.00 33.10 C ATOM 132 OD1 ASP A 9 21.990 -2.994 -5.937 1.00 42.52 O ATOM 133 OD2 ASP A 9 23.746 -1.743 -5.600 1.00 73.51 O ATOM 0 H ASP A 9 19.821 -2.762 -3.378 1.00 62.23 H new ATOM 0 HA ASP A 9 22.652 -2.571 -2.579 1.00 61.01 H new ATOM 0 HB2 ASP A 9 20.895 -1.045 -4.525 1.00 34.03 H new ATOM 0 HB3 ASP A 9 22.438 -0.456 -3.941 1.00 34.03 H new ATOM 138 N ILE A 10 21.779 -0.275 -1.393 1.00 73.31 N ATOM 139 CA ILE A 10 21.184 0.633 -0.460 1.00 12.44 C ATOM 140 C ILE A 10 20.847 1.959 -1.176 1.00 13.13 C ATOM 141 O ILE A 10 20.220 2.864 -0.624 1.00 14.01 O ATOM 142 CB ILE A 10 22.094 0.819 0.783 1.00 70.33 C ATOM 143 CG1 ILE A 10 21.432 1.703 1.836 1.00 43.30 C ATOM 144 CG2 ILE A 10 23.450 1.350 0.374 1.00 21.11 C ATOM 145 CD1 ILE A 10 22.193 1.800 3.138 1.00 21.22 C ATOM 0 H ILE A 10 22.751 -0.084 -1.636 1.00 73.31 H new ATOM 0 HA ILE A 10 20.247 0.222 -0.084 1.00 12.44 H new ATOM 0 HB ILE A 10 22.243 -0.158 1.243 1.00 70.33 H new ATOM 0 HG12 ILE A 10 21.309 2.705 1.426 1.00 43.30 H new ATOM 0 HG13 ILE A 10 20.433 1.317 2.041 1.00 43.30 H new ATOM 0 HG21 ILE A 10 24.074 1.474 1.259 1.00 21.11 H new ATOM 0 HG22 ILE A 10 23.925 0.646 -0.310 1.00 21.11 H new ATOM 0 HG23 ILE A 10 23.329 2.313 -0.122 1.00 21.11 H new ATOM 0 HD11 ILE A 10 21.652 2.447 3.828 1.00 21.22 H new ATOM 0 HD12 ILE A 10 22.294 0.807 3.575 1.00 21.22 H new ATOM 0 HD13 ILE A 10 23.183 2.216 2.951 1.00 21.22 H new ATOM 157 N LYS A 11 21.247 2.047 -2.428 1.00 35.05 N ATOM 158 CA LYS A 11 20.944 3.210 -3.237 1.00 40.40 C ATOM 159 C LYS A 11 19.560 3.090 -3.856 1.00 11.50 C ATOM 160 O LYS A 11 18.699 3.944 -3.628 1.00 4.21 O ATOM 161 CB LYS A 11 21.993 3.415 -4.322 1.00 32.14 C ATOM 162 CG LYS A 11 23.385 3.755 -3.803 1.00 75.20 C ATOM 163 CD LYS A 11 23.423 5.089 -3.047 1.00 1.32 C ATOM 164 CE LYS A 11 23.016 6.274 -3.929 1.00 4.40 C ATOM 165 NZ LYS A 11 23.877 6.411 -5.126 1.00 64.03 N ATOM 0 H LYS A 11 21.784 1.325 -2.909 1.00 35.05 H new ATOM 0 HA LYS A 11 20.958 4.082 -2.583 1.00 40.40 H new ATOM 0 HB2 LYS A 11 22.056 2.509 -4.924 1.00 32.14 H new ATOM 0 HB3 LYS A 11 21.661 4.215 -4.984 1.00 32.14 H new ATOM 0 HG2 LYS A 11 23.727 2.958 -3.143 1.00 75.20 H new ATOM 0 HG3 LYS A 11 24.081 3.796 -4.641 1.00 75.20 H new ATOM 0 HD2 LYS A 11 22.756 5.035 -2.187 1.00 1.32 H new ATOM 0 HD3 LYS A 11 24.429 5.256 -2.661 1.00 1.32 H new ATOM 0 HE2 LYS A 11 21.980 6.150 -4.243 1.00 4.40 H new ATOM 0 HE3 LYS A 11 23.064 7.192 -3.344 1.00 4.40 H new ATOM 0 HZ1 LYS A 11 23.651 7.300 -5.617 1.00 64.03 H new ATOM 0 HZ2 LYS A 11 24.876 6.420 -4.836 1.00 64.03 H new ATOM 0 HZ3 LYS A 11 23.710 5.609 -5.767 1.00 64.03 H new ATOM 179 N LYS A 12 19.354 2.038 -4.628 1.00 60.11 N ATOM 180 CA LYS A 12 18.073 1.789 -5.276 1.00 35.53 C ATOM 181 C LYS A 12 17.092 1.108 -4.309 1.00 33.33 C ATOM 182 O LYS A 12 16.029 1.668 -3.989 1.00 21.14 O ATOM 183 CB LYS A 12 18.272 1.017 -6.602 1.00 42.41 C ATOM 184 CG LYS A 12 19.106 -0.259 -6.496 1.00 33.45 C ATOM 185 CD LYS A 12 19.381 -0.882 -7.856 1.00 0.32 C ATOM 186 CE LYS A 12 20.257 0.002 -8.728 1.00 64.13 C ATOM 187 NZ LYS A 12 20.623 -0.664 -9.993 1.00 64.03 N ATOM 0 H LYS A 12 20.065 1.333 -4.825 1.00 60.11 H new ATOM 0 HA LYS A 12 17.617 2.742 -5.544 1.00 35.53 H new ATOM 0 HB2 LYS A 12 17.292 0.759 -7.003 1.00 42.41 H new ATOM 0 HB3 LYS A 12 18.746 1.683 -7.323 1.00 42.41 H new ATOM 0 HG2 LYS A 12 20.052 -0.033 -6.004 1.00 33.45 H new ATOM 0 HG3 LYS A 12 18.584 -0.980 -5.867 1.00 33.45 H new ATOM 0 HD2 LYS A 12 19.866 -1.849 -7.719 1.00 0.32 H new ATOM 0 HD3 LYS A 12 18.436 -1.069 -8.366 1.00 0.32 H new ATOM 0 HE2 LYS A 12 19.732 0.932 -8.946 1.00 64.13 H new ATOM 0 HE3 LYS A 12 21.162 0.268 -8.182 1.00 64.13 H new ATOM 0 HZ1 LYS A 12 21.220 -0.029 -10.560 1.00 64.03 H new ATOM 0 HZ2 LYS A 12 21.146 -1.539 -9.786 1.00 64.03 H new ATOM 0 HZ3 LYS A 12 19.760 -0.895 -10.526 1.00 64.03 H new ATOM 201 N GLU A 13 17.435 -0.074 -3.838 1.00 32.54 N ATOM 202 CA GLU A 13 16.694 -0.718 -2.820 1.00 4.35 C ATOM 203 C GLU A 13 17.152 -0.159 -1.457 1.00 54.12 C ATOM 204 O GLU A 13 17.777 0.917 -1.394 1.00 25.35 O ATOM 205 CB GLU A 13 16.943 -2.218 -2.889 1.00 35.21 C ATOM 206 CG GLU A 13 15.647 -2.959 -3.028 1.00 2.10 C ATOM 207 CD GLU A 13 14.688 -2.479 -2.009 1.00 15.11 C ATOM 208 OE1 GLU A 13 14.753 -2.936 -0.879 1.00 71.31 O ATOM 209 OE2 GLU A 13 13.927 -1.544 -2.314 1.00 42.44 O ATOM 0 H GLU A 13 18.244 -0.602 -4.166 1.00 32.54 H new ATOM 0 HA GLU A 13 15.627 -0.536 -2.948 1.00 4.35 H new ATOM 0 HB2 GLU A 13 17.592 -2.446 -3.734 1.00 35.21 H new ATOM 0 HB3 GLU A 13 17.463 -2.548 -1.990 1.00 35.21 H new ATOM 0 HG2 GLU A 13 15.237 -2.810 -4.027 1.00 2.10 H new ATOM 0 HG3 GLU A 13 15.814 -4.029 -2.909 1.00 2.10 H new ATOM 216 N GLY A 14 16.833 -0.828 -0.393 1.00 10.52 N ATOM 217 CA GLY A 14 17.284 -0.371 0.899 1.00 73.00 C ATOM 218 C GLY A 14 16.149 0.224 1.640 1.00 14.51 C ATOM 219 O GLY A 14 16.154 1.420 1.945 1.00 63.40 O ATOM 0 H GLY A 14 16.272 -1.680 -0.384 1.00 10.52 H new ATOM 0 HA2 GLY A 14 17.704 -1.203 1.464 1.00 73.00 H new ATOM 0 HA3 GLY A 14 18.079 0.365 0.778 1.00 73.00 H new ATOM 223 N LYS A 15 15.189 -0.624 1.938 1.00 3.14 N ATOM 224 CA LYS A 15 13.889 -0.256 2.486 1.00 24.20 C ATOM 225 C LYS A 15 13.021 -1.521 2.483 1.00 40.42 C ATOM 226 O LYS A 15 13.443 -2.522 1.914 1.00 13.04 O ATOM 227 CB LYS A 15 13.254 0.878 1.624 1.00 5.23 C ATOM 228 CG LYS A 15 13.093 0.567 0.148 1.00 40.13 C ATOM 229 CD LYS A 15 12.652 1.799 -0.608 1.00 34.14 C ATOM 230 CE LYS A 15 12.395 1.530 -2.082 1.00 44.34 C ATOM 231 NZ LYS A 15 13.573 0.985 -2.785 1.00 1.04 N ATOM 0 H LYS A 15 15.290 -1.630 1.802 1.00 3.14 H new ATOM 0 HA LYS A 15 13.978 0.126 3.503 1.00 24.20 H new ATOM 0 HB2 LYS A 15 12.273 1.117 2.036 1.00 5.23 H new ATOM 0 HB3 LYS A 15 13.868 1.773 1.724 1.00 5.23 H new ATOM 0 HG2 LYS A 15 14.037 0.203 -0.258 1.00 40.13 H new ATOM 0 HG3 LYS A 15 12.361 -0.229 0.016 1.00 40.13 H new ATOM 0 HD2 LYS A 15 11.743 2.193 -0.152 1.00 34.14 H new ATOM 0 HD3 LYS A 15 13.416 2.570 -0.513 1.00 34.14 H new ATOM 0 HE2 LYS A 15 11.566 0.829 -2.178 1.00 44.34 H new ATOM 0 HE3 LYS A 15 12.087 2.457 -2.566 1.00 44.34 H new ATOM 0 HZ1 LYS A 15 13.336 0.823 -3.785 1.00 1.04 H new ATOM 0 HZ2 LYS A 15 14.360 1.662 -2.721 1.00 1.04 H new ATOM 0 HZ3 LYS A 15 13.854 0.085 -2.345 1.00 1.04 H new ATOM 245 N PRO A 16 11.853 -1.545 3.179 1.00 24.25 N ATOM 246 CA PRO A 16 10.967 -2.729 3.180 1.00 24.13 C ATOM 247 C PRO A 16 10.379 -3.022 1.808 1.00 61.45 C ATOM 248 O PRO A 16 9.466 -2.326 1.346 1.00 1.14 O ATOM 249 CB PRO A 16 9.857 -2.356 4.168 1.00 53.33 C ATOM 250 CG PRO A 16 9.881 -0.864 4.230 1.00 1.02 C ATOM 251 CD PRO A 16 11.314 -0.466 4.041 1.00 13.11 C ATOM 0 HA PRO A 16 11.511 -3.633 3.454 1.00 24.13 H new ATOM 0 HB2 PRO A 16 8.888 -2.722 3.829 1.00 53.33 H new ATOM 0 HB3 PRO A 16 10.038 -2.795 5.149 1.00 53.33 H new ATOM 0 HG2 PRO A 16 9.250 -0.431 3.454 1.00 1.02 H new ATOM 0 HG3 PRO A 16 9.500 -0.507 5.187 1.00 1.02 H new ATOM 0 HD2 PRO A 16 11.401 0.511 3.566 1.00 13.11 H new ATOM 0 HD3 PRO A 16 11.844 -0.407 4.991 1.00 13.11 H new ATOM 259 N CYS A 17 10.901 -4.026 1.159 1.00 44.41 N ATOM 260 CA CYS A 17 10.467 -4.373 -0.146 1.00 20.01 C ATOM 261 C CYS A 17 10.333 -5.901 -0.318 1.00 31.22 C ATOM 262 O CYS A 17 10.155 -6.653 0.668 1.00 64.21 O ATOM 263 CB CYS A 17 11.370 -3.737 -1.195 1.00 24.22 C ATOM 264 SG CYS A 17 11.434 -1.954 -1.093 1.00 55.13 S ATOM 0 H CYS A 17 11.641 -4.622 1.530 1.00 44.41 H new ATOM 0 HA CYS A 17 9.466 -3.969 -0.294 1.00 20.01 H new ATOM 0 HB2 CYS A 17 12.378 -4.136 -1.085 1.00 24.22 H new ATOM 0 HB3 CYS A 17 11.020 -4.024 -2.187 1.00 24.22 H new ATOM 0 HG CYS A 17 10.576 -1.441 -1.924 1.00 55.13 H new ATOM 270 N LYS A 18 10.370 -6.333 -1.549 1.00 50.35 N ATOM 271 CA LYS A 18 10.009 -7.671 -1.934 1.00 43.45 C ATOM 272 C LYS A 18 11.123 -8.391 -2.697 1.00 54.21 C ATOM 273 O LYS A 18 11.406 -8.074 -3.856 1.00 41.55 O ATOM 274 CB LYS A 18 8.690 -7.640 -2.714 1.00 64.12 C ATOM 275 CG LYS A 18 8.645 -6.890 -4.053 1.00 21.11 C ATOM 276 CD LYS A 18 9.105 -5.401 -4.029 1.00 54.03 C ATOM 277 CE LYS A 18 10.547 -5.229 -4.569 1.00 35.42 C ATOM 278 NZ LYS A 18 10.626 -5.684 -5.984 1.00 31.00 N ATOM 0 H LYS A 18 10.660 -5.749 -2.333 1.00 50.35 H new ATOM 0 HA LYS A 18 9.864 -8.259 -1.028 1.00 43.45 H new ATOM 0 HB2 LYS A 18 8.393 -8.672 -2.902 1.00 64.12 H new ATOM 0 HB3 LYS A 18 7.932 -7.203 -2.064 1.00 64.12 H new ATOM 0 HG2 LYS A 18 9.268 -7.429 -4.767 1.00 21.11 H new ATOM 0 HG3 LYS A 18 7.623 -6.926 -4.431 1.00 21.11 H new ATOM 0 HD2 LYS A 18 8.420 -4.800 -4.627 1.00 54.03 H new ATOM 0 HD3 LYS A 18 9.053 -5.022 -3.008 1.00 54.03 H new ATOM 0 HE2 LYS A 18 10.847 -4.183 -4.499 1.00 35.42 H new ATOM 0 HE3 LYS A 18 11.243 -5.802 -3.956 1.00 35.42 H new ATOM 0 HZ1 LYS A 18 11.259 -5.054 -6.516 1.00 31.00 H new ATOM 0 HZ2 LYS A 18 10.997 -6.655 -6.016 1.00 31.00 H new ATOM 0 HZ3 LYS A 18 9.677 -5.661 -6.409 1.00 31.00 H new ATOM 292 N PRO A 19 11.811 -9.311 -2.016 1.00 64.23 N ATOM 293 CA PRO A 19 12.942 -10.068 -2.554 1.00 71.42 C ATOM 294 C PRO A 19 12.701 -10.736 -3.889 1.00 33.31 C ATOM 295 O PRO A 19 11.837 -11.599 -4.032 1.00 61.41 O ATOM 296 CB PRO A 19 13.216 -11.114 -1.493 1.00 74.12 C ATOM 297 CG PRO A 19 12.752 -10.486 -0.246 1.00 31.21 C ATOM 298 CD PRO A 19 11.555 -9.676 -0.623 1.00 31.10 C ATOM 0 HA PRO A 19 13.771 -9.390 -2.758 1.00 71.42 H new ATOM 0 HB2 PRO A 19 12.679 -12.040 -1.697 1.00 74.12 H new ATOM 0 HB3 PRO A 19 14.276 -11.364 -1.444 1.00 74.12 H new ATOM 0 HG2 PRO A 19 12.496 -11.239 0.500 1.00 31.21 H new ATOM 0 HG3 PRO A 19 13.529 -9.857 0.189 1.00 31.21 H new ATOM 0 HD2 PRO A 19 10.634 -10.250 -0.522 1.00 31.10 H new ATOM 0 HD3 PRO A 19 11.452 -8.795 0.010 1.00 31.10 H new ATOM 306 N LYS A 20 13.461 -10.310 -4.863 1.00 44.03 N ATOM 307 CA LYS A 20 13.483 -10.911 -6.155 1.00 52.03 C ATOM 308 C LYS A 20 14.899 -11.367 -6.361 1.00 13.24 C ATOM 309 O LYS A 20 15.829 -10.574 -6.229 1.00 3.31 O ATOM 310 CB LYS A 20 13.070 -9.916 -7.247 1.00 43.23 C ATOM 311 CG LYS A 20 11.698 -9.271 -7.035 1.00 54.25 C ATOM 312 CD LYS A 20 10.532 -10.278 -6.905 1.00 70.11 C ATOM 313 CE LYS A 20 10.121 -10.956 -8.225 1.00 74.20 C ATOM 314 NZ LYS A 20 11.106 -11.931 -8.744 1.00 74.44 N ATOM 0 H LYS A 20 14.094 -9.516 -4.770 1.00 44.03 H new ATOM 0 HA LYS A 20 12.774 -11.737 -6.217 1.00 52.03 H new ATOM 0 HB2 LYS A 20 13.822 -9.129 -7.306 1.00 43.23 H new ATOM 0 HB3 LYS A 20 13.071 -10.430 -8.208 1.00 43.23 H new ATOM 0 HG2 LYS A 20 11.734 -8.657 -6.135 1.00 54.25 H new ATOM 0 HG3 LYS A 20 11.492 -8.601 -7.870 1.00 54.25 H new ATOM 0 HD2 LYS A 20 10.813 -11.049 -6.188 1.00 70.11 H new ATOM 0 HD3 LYS A 20 9.666 -9.760 -6.493 1.00 70.11 H new ATOM 0 HE2 LYS A 20 9.168 -11.464 -8.077 1.00 74.20 H new ATOM 0 HE3 LYS A 20 9.958 -10.186 -8.979 1.00 74.20 H new ATOM 0 HZ1 LYS A 20 10.606 -12.718 -9.204 1.00 74.44 H new ATOM 0 HZ2 LYS A 20 11.726 -11.463 -9.435 1.00 74.44 H new ATOM 0 HZ3 LYS A 20 11.679 -12.298 -7.957 1.00 74.44 H new ATOM 328 N GLY A 21 15.074 -12.626 -6.585 1.00 44.02 N ATOM 329 CA GLY A 21 16.393 -13.181 -6.700 1.00 2.22 C ATOM 330 C GLY A 21 16.714 -13.923 -5.442 1.00 32.13 C ATOM 331 O GLY A 21 17.084 -15.104 -5.474 1.00 11.33 O ATOM 0 H GLY A 21 14.317 -13.301 -6.694 1.00 44.02 H new ATOM 0 HA2 GLY A 21 16.447 -13.851 -7.558 1.00 2.22 H new ATOM 0 HA3 GLY A 21 17.123 -12.389 -6.868 1.00 2.22 H new ATOM 335 N GLU A 22 16.538 -13.243 -4.321 1.00 53.22 N ATOM 336 CA GLU A 22 16.699 -13.854 -3.040 1.00 43.52 C ATOM 337 C GLU A 22 15.408 -14.568 -2.712 1.00 5.13 C ATOM 338 O GLU A 22 14.337 -13.964 -2.688 1.00 70.43 O ATOM 339 CB GLU A 22 17.053 -12.830 -1.966 1.00 72.24 C ATOM 340 CG GLU A 22 18.386 -12.126 -2.189 1.00 74.31 C ATOM 341 CD GLU A 22 19.543 -13.098 -2.331 1.00 54.13 C ATOM 342 OE1 GLU A 22 19.801 -13.896 -1.391 1.00 3.13 O ATOM 343 OE2 GLU A 22 20.229 -13.078 -3.375 1.00 31.41 O ATOM 0 H GLU A 22 16.281 -12.257 -4.288 1.00 53.22 H new ATOM 0 HA GLU A 22 17.528 -14.561 -3.067 1.00 43.52 H new ATOM 0 HB2 GLU A 22 16.263 -12.081 -1.920 1.00 72.24 H new ATOM 0 HB3 GLU A 22 17.076 -13.329 -0.997 1.00 72.24 H new ATOM 0 HG2 GLU A 22 18.322 -11.510 -3.086 1.00 74.31 H new ATOM 0 HG3 GLU A 22 18.582 -11.454 -1.354 1.00 74.31 H new ATOM 350 N LYS A 23 15.507 -15.835 -2.534 1.00 2.03 N ATOM 351 CA LYS A 23 14.380 -16.688 -2.345 1.00 61.20 C ATOM 352 C LYS A 23 14.198 -17.043 -0.874 1.00 71.40 C ATOM 353 O LYS A 23 13.123 -17.481 -0.460 1.00 24.44 O ATOM 354 CB LYS A 23 14.644 -17.914 -3.192 1.00 43.23 C ATOM 355 CG LYS A 23 13.628 -19.018 -3.168 1.00 50.23 C ATOM 356 CD LYS A 23 14.029 -20.148 -4.127 1.00 13.14 C ATOM 357 CE LYS A 23 15.289 -20.953 -3.696 1.00 34.31 C ATOM 358 NZ LYS A 23 16.597 -20.220 -3.816 1.00 33.33 N ATOM 0 H LYS A 23 16.400 -16.327 -2.514 1.00 2.03 H new ATOM 0 HA LYS A 23 13.453 -16.200 -2.644 1.00 61.20 H new ATOM 0 HB2 LYS A 23 14.758 -17.588 -4.226 1.00 43.23 H new ATOM 0 HB3 LYS A 23 15.601 -18.334 -2.883 1.00 43.23 H new ATOM 0 HG2 LYS A 23 13.534 -19.410 -2.155 1.00 50.23 H new ATOM 0 HG3 LYS A 23 12.651 -18.625 -3.449 1.00 50.23 H new ATOM 0 HD2 LYS A 23 13.190 -20.837 -4.225 1.00 13.14 H new ATOM 0 HD3 LYS A 23 14.208 -19.722 -5.114 1.00 13.14 H new ATOM 0 HE2 LYS A 23 15.162 -21.267 -2.660 1.00 34.31 H new ATOM 0 HE3 LYS A 23 15.344 -21.859 -4.299 1.00 34.31 H new ATOM 0 HZ1 LYS A 23 17.310 -20.849 -4.238 1.00 33.33 H new ATOM 0 HZ2 LYS A 23 16.472 -19.384 -4.421 1.00 33.33 H new ATOM 0 HZ3 LYS A 23 16.915 -19.920 -2.872 1.00 33.33 H new ATOM 372 N LYS A 24 15.232 -16.833 -0.078 1.00 42.04 N ATOM 373 CA LYS A 24 15.153 -17.171 1.328 1.00 15.21 C ATOM 374 C LYS A 24 14.347 -16.118 2.093 1.00 22.53 C ATOM 375 O LYS A 24 13.723 -16.407 3.124 1.00 32.10 O ATOM 376 CB LYS A 24 16.548 -17.396 1.946 1.00 20.12 C ATOM 377 CG LYS A 24 16.488 -17.877 3.386 1.00 11.23 C ATOM 378 CD LYS A 24 17.837 -18.294 3.926 1.00 52.24 C ATOM 379 CE LYS A 24 17.687 -18.788 5.353 1.00 24.22 C ATOM 380 NZ LYS A 24 18.930 -19.377 5.892 1.00 13.12 N ATOM 0 H LYS A 24 16.123 -16.436 -0.377 1.00 42.04 H new ATOM 0 HA LYS A 24 14.624 -18.120 1.414 1.00 15.21 H new ATOM 0 HB2 LYS A 24 17.091 -18.127 1.347 1.00 20.12 H new ATOM 0 HB3 LYS A 24 17.113 -16.465 1.903 1.00 20.12 H new ATOM 0 HG2 LYS A 24 16.082 -17.082 4.012 1.00 11.23 H new ATOM 0 HG3 LYS A 24 15.800 -18.719 3.454 1.00 11.23 H new ATOM 0 HD2 LYS A 24 18.262 -19.080 3.302 1.00 52.24 H new ATOM 0 HD3 LYS A 24 18.529 -17.452 3.893 1.00 52.24 H new ATOM 0 HE2 LYS A 24 17.379 -17.958 5.989 1.00 24.22 H new ATOM 0 HE3 LYS A 24 16.892 -19.532 5.393 1.00 24.22 H new ATOM 0 HZ1 LYS A 24 18.768 -19.697 6.868 1.00 13.12 H new ATOM 0 HZ2 LYS A 24 19.213 -20.187 5.305 1.00 13.12 H new ATOM 0 HZ3 LYS A 24 19.685 -18.662 5.883 1.00 13.12 H new ATOM 394 N CYS A 25 14.338 -14.923 1.589 1.00 1.25 N ATOM 395 CA CYS A 25 13.553 -13.888 2.176 1.00 45.33 C ATOM 396 C CYS A 25 12.260 -13.663 1.391 1.00 10.32 C ATOM 397 O CYS A 25 12.238 -13.775 0.161 1.00 4.12 O ATOM 398 CB CYS A 25 14.378 -12.611 2.414 1.00 43.44 C ATOM 399 SG CYS A 25 15.589 -12.165 1.146 1.00 73.31 S ATOM 0 H CYS A 25 14.871 -14.641 0.766 1.00 1.25 H new ATOM 0 HA CYS A 25 13.242 -14.211 3.169 1.00 45.33 H new ATOM 0 HB2 CYS A 25 13.685 -11.777 2.529 1.00 43.44 H new ATOM 0 HB3 CYS A 25 14.905 -12.720 3.362 1.00 43.44 H new ATOM 0 HG CYS A 25 16.546 -11.470 1.685 1.00 73.31 H new ATOM 405 N THR A 26 11.185 -13.423 2.105 1.00 52.41 N ATOM 406 CA THR A 26 9.883 -13.224 1.520 1.00 13.01 C ATOM 407 C THR A 26 9.530 -11.730 1.456 1.00 40.43 C ATOM 408 O THR A 26 10.352 -10.896 1.797 1.00 32.44 O ATOM 409 CB THR A 26 8.845 -14.008 2.334 1.00 75.44 C ATOM 410 OG1 THR A 26 9.164 -13.909 3.742 1.00 63.30 O ATOM 411 CG2 THR A 26 8.821 -15.470 1.910 1.00 31.51 C ATOM 0 H THR A 26 11.192 -13.360 3.123 1.00 52.41 H new ATOM 0 HA THR A 26 9.886 -13.594 0.495 1.00 13.01 H new ATOM 0 HB THR A 26 7.859 -13.582 2.150 1.00 75.44 H new ATOM 0 HG1 THR A 26 9.854 -14.567 3.968 1.00 63.30 H new ATOM 0 HG21 THR A 26 8.078 -16.008 2.500 1.00 31.51 H new ATOM 0 HG22 THR A 26 8.564 -15.538 0.853 1.00 31.51 H new ATOM 0 HG23 THR A 26 9.804 -15.912 2.074 1.00 31.51 H new ATOM 419 N GLY A 27 8.330 -11.401 1.022 1.00 42.32 N ATOM 420 CA GLY A 27 7.938 -10.015 0.894 1.00 74.43 C ATOM 421 C GLY A 27 7.737 -9.366 2.239 1.00 74.44 C ATOM 422 O GLY A 27 7.219 -10.004 3.168 1.00 55.42 O ATOM 0 H GLY A 27 7.612 -12.074 0.753 1.00 42.32 H new ATOM 0 HA2 GLY A 27 8.701 -9.471 0.338 1.00 74.43 H new ATOM 0 HA3 GLY A 27 7.016 -9.950 0.317 1.00 74.43 H new ATOM 426 N GLY A 28 8.144 -8.125 2.360 1.00 63.22 N ATOM 427 CA GLY A 28 8.005 -7.432 3.618 1.00 72.11 C ATOM 428 C GLY A 28 9.302 -7.429 4.366 1.00 23.12 C ATOM 429 O GLY A 28 9.332 -7.438 5.610 1.00 11.10 O ATOM 0 H GLY A 28 8.570 -7.579 1.611 1.00 63.22 H new ATOM 0 HA2 GLY A 28 7.679 -6.407 3.440 1.00 72.11 H new ATOM 0 HA3 GLY A 28 7.233 -7.912 4.220 1.00 72.11 H new ATOM 433 N TRP A 29 10.374 -7.435 3.615 1.00 35.52 N ATOM 434 CA TRP A 29 11.710 -7.465 4.146 1.00 41.41 C ATOM 435 C TRP A 29 12.480 -6.266 3.636 1.00 23.13 C ATOM 436 O TRP A 29 12.415 -5.926 2.464 1.00 4.55 O ATOM 437 CB TRP A 29 12.421 -8.771 3.758 1.00 1.13 C ATOM 438 CG TRP A 29 11.947 -10.037 4.489 1.00 63.30 C ATOM 439 CD1 TRP A 29 10.671 -10.469 4.642 1.00 62.34 C ATOM 440 CD2 TRP A 29 12.764 -11.040 5.120 1.00 72.21 C ATOM 441 NE1 TRP A 29 10.637 -11.667 5.302 1.00 75.25 N ATOM 442 CE2 TRP A 29 11.903 -12.039 5.608 1.00 73.12 C ATOM 443 CE3 TRP A 29 14.125 -11.195 5.311 1.00 40.41 C ATOM 444 CZ2 TRP A 29 12.368 -13.169 6.269 1.00 34.01 C ATOM 445 CZ3 TRP A 29 14.585 -12.319 5.969 1.00 3.24 C ATOM 446 CH2 TRP A 29 13.709 -13.291 6.437 1.00 41.22 C ATOM 0 H TRP A 29 10.340 -7.419 2.596 1.00 35.52 H new ATOM 0 HA TRP A 29 11.662 -7.423 5.234 1.00 41.41 H new ATOM 0 HB2 TRP A 29 12.296 -8.925 2.686 1.00 1.13 H new ATOM 0 HB3 TRP A 29 13.489 -8.648 3.940 1.00 1.13 H new ATOM 0 HD1 TRP A 29 9.798 -9.939 4.290 1.00 62.34 H new ATOM 0 HE1 TRP A 29 9.794 -12.195 5.527 1.00 75.25 H new ATOM 0 HE3 TRP A 29 14.818 -10.449 4.951 1.00 40.41 H new ATOM 0 HZ2 TRP A 29 11.687 -13.923 6.636 1.00 34.01 H new ATOM 0 HZ3 TRP A 29 15.647 -12.445 6.123 1.00 3.24 H new ATOM 0 HH2 TRP A 29 14.103 -14.160 6.944 1.00 41.22 H new ATOM 457 N ARG A 30 13.159 -5.619 4.524 1.00 42.02 N ATOM 458 CA ARG A 30 13.918 -4.437 4.228 1.00 74.31 C ATOM 459 C ARG A 30 15.284 -4.804 3.718 1.00 2.04 C ATOM 460 O ARG A 30 15.989 -5.585 4.369 1.00 74.01 O ATOM 461 CB ARG A 30 14.116 -3.592 5.508 1.00 34.23 C ATOM 462 CG ARG A 30 12.845 -3.238 6.258 1.00 30.33 C ATOM 463 CD ARG A 30 13.139 -2.403 7.497 1.00 20.33 C ATOM 464 NE ARG A 30 13.717 -1.087 7.176 1.00 2.54 N ATOM 465 CZ ARG A 30 14.324 -0.282 8.066 1.00 62.15 C ATOM 466 NH1 ARG A 30 14.448 -0.658 9.340 1.00 51.04 N ATOM 467 NH2 ARG A 30 14.781 0.896 7.681 1.00 50.35 N ATOM 0 H ARG A 30 13.206 -5.901 5.503 1.00 42.02 H new ATOM 0 HA ARG A 30 13.368 -3.872 3.475 1.00 74.31 H new ATOM 0 HB2 ARG A 30 14.777 -4.136 6.183 1.00 34.23 H new ATOM 0 HB3 ARG A 30 14.627 -2.668 5.237 1.00 34.23 H new ATOM 0 HG2 ARG A 30 12.174 -2.688 5.598 1.00 30.33 H new ATOM 0 HG3 ARG A 30 12.327 -4.152 6.549 1.00 30.33 H new ATOM 0 HD2 ARG A 30 12.217 -2.262 8.061 1.00 20.33 H new ATOM 0 HD3 ARG A 30 13.827 -2.949 8.142 1.00 20.33 H new ATOM 0 HE ARG A 30 13.652 -0.763 6.211 1.00 2.54 H new ATOM 0 HH11 ARG A 30 14.081 -1.560 9.643 1.00 51.04 H new ATOM 0 HH12 ARG A 30 14.909 -0.043 10.011 1.00 51.04 H new ATOM 0 HH21 ARG A 30 14.673 1.193 6.711 1.00 50.35 H new ATOM 0 HH22 ARG A 30 15.242 1.509 8.354 1.00 50.35 H new ATOM 481 N CYS A 31 15.651 -4.300 2.558 1.00 5.14 N ATOM 482 CA CYS A 31 17.035 -4.364 2.171 1.00 41.41 C ATOM 483 C CYS A 31 17.764 -3.400 3.030 1.00 14.15 C ATOM 484 O CYS A 31 17.302 -2.259 3.206 1.00 32.34 O ATOM 485 CB CYS A 31 17.296 -3.954 0.722 1.00 23.23 C ATOM 486 SG CYS A 31 16.812 -5.119 -0.528 1.00 33.42 S ATOM 0 H CYS A 31 15.026 -3.854 1.886 1.00 5.14 H new ATOM 0 HA CYS A 31 17.357 -5.400 2.278 1.00 41.41 H new ATOM 0 HB2 CYS A 31 16.776 -3.015 0.534 1.00 23.23 H new ATOM 0 HB3 CYS A 31 18.362 -3.756 0.610 1.00 23.23 H new ATOM 0 HG CYS A 31 15.814 -5.830 -0.095 1.00 33.42 H new ATOM 492 N LYS A 32 18.813 -3.847 3.616 1.00 53.13 N ATOM 493 CA LYS A 32 19.685 -3.013 4.338 1.00 62.14 C ATOM 494 C LYS A 32 21.094 -3.403 4.059 1.00 54.21 C ATOM 495 O LYS A 32 21.329 -4.457 3.449 1.00 62.22 O ATOM 496 CB LYS A 32 19.376 -2.944 5.818 1.00 2.01 C ATOM 497 CG LYS A 32 19.226 -4.246 6.541 1.00 33.53 C ATOM 498 CD LYS A 32 19.216 -3.973 8.024 1.00 33.34 C ATOM 499 CE LYS A 32 18.065 -3.055 8.458 1.00 1.00 C ATOM 500 NZ LYS A 32 18.209 -2.628 9.864 1.00 10.12 N ATOM 0 H LYS A 32 19.091 -4.828 3.603 1.00 53.13 H new ATOM 0 HA LYS A 32 19.531 -1.992 3.989 1.00 62.14 H new ATOM 0 HB2 LYS A 32 20.169 -2.376 6.304 1.00 2.01 H new ATOM 0 HB3 LYS A 32 18.454 -2.377 5.946 1.00 2.01 H new ATOM 0 HG2 LYS A 32 18.303 -4.741 6.241 1.00 33.53 H new ATOM 0 HG3 LYS A 32 20.046 -4.918 6.285 1.00 33.53 H new ATOM 0 HD2 LYS A 32 19.141 -4.918 8.561 1.00 33.34 H new ATOM 0 HD3 LYS A 32 20.164 -3.518 8.310 1.00 33.34 H new ATOM 0 HE2 LYS A 32 18.036 -2.177 7.812 1.00 1.00 H new ATOM 0 HE3 LYS A 32 17.116 -3.576 8.331 1.00 1.00 H new ATOM 0 HZ1 LYS A 32 17.414 -2.009 10.122 1.00 10.12 H new ATOM 0 HZ2 LYS A 32 18.212 -3.464 10.482 1.00 10.12 H new ATOM 0 HZ3 LYS A 32 19.103 -2.109 9.979 1.00 10.12 H new ATOM 514 N ILE A 33 22.023 -2.589 4.526 1.00 32.34 N ATOM 515 CA ILE A 33 23.443 -2.709 4.206 1.00 5.34 C ATOM 516 C ILE A 33 24.027 -4.128 4.429 1.00 73.30 C ATOM 517 O ILE A 33 24.948 -4.540 3.709 1.00 24.52 O ATOM 518 CB ILE A 33 24.288 -1.617 4.957 1.00 44.40 C ATOM 519 CG1 ILE A 33 25.777 -1.667 4.550 1.00 23.20 C ATOM 520 CG2 ILE A 33 24.136 -1.744 6.468 1.00 1.24 C ATOM 521 CD1 ILE A 33 26.642 -0.607 5.206 1.00 14.11 C ATOM 0 H ILE A 33 21.813 -1.810 5.150 1.00 32.34 H new ATOM 0 HA ILE A 33 23.517 -2.533 3.133 1.00 5.34 H new ATOM 0 HB ILE A 33 23.896 -0.645 4.657 1.00 44.40 H new ATOM 0 HG12 ILE A 33 26.176 -2.650 4.799 1.00 23.20 H new ATOM 0 HG13 ILE A 33 25.849 -1.559 3.468 1.00 23.20 H new ATOM 0 HG21 ILE A 33 24.732 -0.975 6.960 1.00 1.24 H new ATOM 0 HG22 ILE A 33 23.088 -1.620 6.740 1.00 1.24 H new ATOM 0 HG23 ILE A 33 24.479 -2.728 6.787 1.00 1.24 H new ATOM 0 HD11 ILE A 33 27.671 -0.715 4.865 1.00 14.11 H new ATOM 0 HD12 ILE A 33 26.272 0.382 4.937 1.00 14.11 H new ATOM 0 HD13 ILE A 33 26.605 -0.726 6.289 1.00 14.11 H new ATOM 533 N LYS A 34 23.485 -4.894 5.366 1.00 31.11 N ATOM 534 CA LYS A 34 24.058 -6.203 5.631 1.00 50.41 C ATOM 535 C LYS A 34 23.102 -7.375 5.425 1.00 74.51 C ATOM 536 O LYS A 34 23.551 -8.515 5.461 1.00 1.04 O ATOM 537 CB LYS A 34 24.693 -6.270 7.028 1.00 61.21 C ATOM 538 CG LYS A 34 25.874 -5.329 7.238 1.00 63.53 C ATOM 539 CD LYS A 34 26.990 -5.626 6.259 1.00 20.11 C ATOM 540 CE LYS A 34 28.172 -4.710 6.463 1.00 42.41 C ATOM 541 NZ LYS A 34 29.252 -4.989 5.493 1.00 73.10 N ATOM 0 H LYS A 34 22.678 -4.643 5.937 1.00 31.11 H new ATOM 0 HA LYS A 34 24.834 -6.317 4.874 1.00 50.41 H new ATOM 0 HB2 LYS A 34 23.928 -6.042 7.771 1.00 61.21 H new ATOM 0 HB3 LYS A 34 25.023 -7.292 7.213 1.00 61.21 H new ATOM 0 HG2 LYS A 34 25.546 -4.297 7.118 1.00 63.53 H new ATOM 0 HG3 LYS A 34 26.245 -5.429 8.258 1.00 63.53 H new ATOM 0 HD2 LYS A 34 27.309 -6.662 6.374 1.00 20.11 H new ATOM 0 HD3 LYS A 34 26.618 -5.518 5.240 1.00 20.11 H new ATOM 0 HE2 LYS A 34 27.851 -3.673 6.362 1.00 42.41 H new ATOM 0 HE3 LYS A 34 28.554 -4.828 7.477 1.00 42.41 H new ATOM 0 HZ1 LYS A 34 30.047 -4.341 5.663 1.00 73.10 H new ATOM 0 HZ2 LYS A 34 29.575 -5.971 5.606 1.00 73.10 H new ATOM 0 HZ3 LYS A 34 28.894 -4.852 4.526 1.00 73.10 H new ATOM 555 N LEU A 35 21.817 -7.120 5.170 1.00 33.14 N ATOM 556 CA LEU A 35 20.832 -8.220 5.072 1.00 55.55 C ATOM 557 C LEU A 35 19.518 -7.793 4.479 1.00 35.54 C ATOM 558 O LEU A 35 19.260 -6.613 4.242 1.00 13.45 O ATOM 559 CB LEU A 35 20.490 -8.823 6.463 1.00 62.42 C ATOM 560 CG LEU A 35 21.444 -9.839 7.075 1.00 63.13 C ATOM 561 CD1 LEU A 35 21.011 -10.177 8.492 1.00 41.44 C ATOM 562 CD2 LEU A 35 21.498 -11.107 6.230 1.00 60.21 C ATOM 0 H LEU A 35 21.432 -6.186 5.029 1.00 33.14 H new ATOM 0 HA LEU A 35 21.321 -8.949 4.426 1.00 55.55 H new ATOM 0 HB2 LEU A 35 20.392 -7.996 7.166 1.00 62.42 H new ATOM 0 HB3 LEU A 35 19.510 -9.294 6.387 1.00 62.42 H new ATOM 0 HG LEU A 35 22.441 -9.399 7.102 1.00 63.13 H new ATOM 0 HD11 LEU A 35 21.701 -10.905 8.919 1.00 41.44 H new ATOM 0 HD12 LEU A 35 21.016 -9.272 9.100 1.00 41.44 H new ATOM 0 HD13 LEU A 35 20.005 -10.597 8.475 1.00 41.44 H new ATOM 0 HD21 LEU A 35 22.186 -11.819 6.686 1.00 60.21 H new ATOM 0 HD22 LEU A 35 20.503 -11.549 6.173 1.00 60.21 H new ATOM 0 HD23 LEU A 35 21.844 -10.861 5.226 1.00 60.21 H new ATOM 574 N CYS A 36 18.703 -8.794 4.254 1.00 74.42 N ATOM 575 CA CYS A 36 17.308 -8.640 3.967 1.00 51.30 C ATOM 576 C CYS A 36 16.647 -8.911 5.318 1.00 62.14 C ATOM 577 O CYS A 36 16.859 -9.988 5.905 1.00 33.43 O ATOM 578 CB CYS A 36 16.851 -9.669 2.880 1.00 70.35 C ATOM 579 SG CYS A 36 17.229 -11.398 3.279 1.00 0.30 S ATOM 0 H CYS A 36 19.007 -9.767 4.267 1.00 74.42 H new ATOM 0 HA CYS A 36 17.049 -7.662 3.562 1.00 51.30 H new ATOM 0 HB2 CYS A 36 15.776 -9.570 2.732 1.00 70.35 H new ATOM 0 HB3 CYS A 36 17.328 -9.415 1.933 1.00 70.35 H new ATOM 0 HG CYS A 36 16.590 -12.182 2.462 1.00 0.30 H new ATOM 585 N LEU A 37 15.956 -7.951 5.863 1.00 1.12 N ATOM 586 CA LEU A 37 15.439 -8.078 7.191 1.00 30.11 C ATOM 587 C LEU A 37 13.958 -7.704 7.271 1.00 54.01 C ATOM 588 O LEU A 37 13.604 -6.567 7.007 1.00 14.44 O ATOM 589 CB LEU A 37 16.276 -7.175 8.092 1.00 60.20 C ATOM 590 CG LEU A 37 15.826 -7.055 9.527 1.00 2.20 C ATOM 591 CD1 LEU A 37 15.942 -8.382 10.261 1.00 23.44 C ATOM 592 CD2 LEU A 37 16.595 -5.969 10.234 1.00 12.32 C ATOM 0 H LEU A 37 15.738 -7.067 5.403 1.00 1.12 H new ATOM 0 HA LEU A 37 15.505 -9.118 7.512 1.00 30.11 H new ATOM 0 HB2 LEU A 37 17.302 -7.543 8.086 1.00 60.20 H new ATOM 0 HB3 LEU A 37 16.292 -6.177 7.655 1.00 60.20 H new ATOM 0 HG LEU A 37 14.771 -6.779 9.526 1.00 2.20 H new ATOM 0 HD11 LEU A 37 15.609 -8.258 11.292 1.00 23.44 H new ATOM 0 HD12 LEU A 37 15.319 -9.127 9.766 1.00 23.44 H new ATOM 0 HD13 LEU A 37 16.980 -8.713 10.252 1.00 23.44 H new ATOM 0 HD21 LEU A 37 16.257 -5.897 11.268 1.00 12.32 H new ATOM 0 HD22 LEU A 37 17.659 -6.206 10.216 1.00 12.32 H new ATOM 0 HD23 LEU A 37 16.427 -5.017 9.730 1.00 12.32 H new ATOM 604 N LYS A 38 13.107 -8.693 7.605 1.00 44.24 N ATOM 605 CA LYS A 38 11.649 -8.501 7.786 1.00 65.24 C ATOM 606 C LYS A 38 11.335 -7.242 8.614 1.00 0.34 C ATOM 607 O LYS A 38 12.015 -6.947 9.616 1.00 55.54 O ATOM 608 CB LYS A 38 10.975 -9.746 8.443 1.00 23.24 C ATOM 609 CG LYS A 38 11.258 -9.976 9.944 1.00 3.42 C ATOM 610 CD LYS A 38 12.686 -10.424 10.263 1.00 53.31 C ATOM 611 CE LYS A 38 12.966 -11.842 9.783 1.00 30.12 C ATOM 612 NZ LYS A 38 14.296 -12.317 10.220 1.00 32.30 N ATOM 0 H LYS A 38 13.410 -9.655 7.759 1.00 44.24 H new ATOM 0 HA LYS A 38 11.233 -8.370 6.787 1.00 65.24 H new ATOM 0 HB2 LYS A 38 9.897 -9.660 8.309 1.00 23.24 H new ATOM 0 HB3 LYS A 38 11.294 -10.634 7.897 1.00 23.24 H new ATOM 0 HG2 LYS A 38 11.052 -9.052 10.485 1.00 3.42 H new ATOM 0 HG3 LYS A 38 10.563 -10.727 10.320 1.00 3.42 H new ATOM 0 HD2 LYS A 38 13.393 -9.738 9.796 1.00 53.31 H new ATOM 0 HD3 LYS A 38 12.851 -10.368 11.339 1.00 53.31 H new ATOM 0 HE2 LYS A 38 12.197 -12.513 10.165 1.00 30.12 H new ATOM 0 HE3 LYS A 38 12.907 -11.876 8.695 1.00 30.12 H new ATOM 0 HZ1 LYS A 38 14.450 -13.286 9.874 1.00 32.30 H new ATOM 0 HZ2 LYS A 38 15.032 -11.691 9.835 1.00 32.30 H new ATOM 0 HZ3 LYS A 38 14.343 -12.309 11.259 1.00 32.30 H new ATOM 626 N ILE A 39 10.352 -6.497 8.183 1.00 75.11 N ATOM 627 CA ILE A 39 9.986 -5.283 8.862 1.00 1.44 C ATOM 628 C ILE A 39 8.848 -5.537 9.862 1.00 24.44 C ATOM 629 O ILE A 39 7.688 -5.736 9.444 1.00 61.33 O ATOM 630 CB ILE A 39 9.680 -4.097 7.876 1.00 25.43 C ATOM 631 CG1 ILE A 39 9.395 -2.806 8.659 1.00 63.23 C ATOM 632 CG2 ILE A 39 8.560 -4.424 6.888 1.00 34.52 C ATOM 633 CD1 ILE A 39 9.140 -1.585 7.804 1.00 3.10 C ATOM 634 OXT ILE A 39 9.121 -5.567 11.082 1.00 0.00 O ATOM 0 H ILE A 39 9.788 -6.711 7.361 1.00 75.11 H new ATOM 0 HA ILE A 39 10.855 -4.957 9.434 1.00 1.44 H new ATOM 0 HB ILE A 39 10.573 -3.939 7.271 1.00 25.43 H new ATOM 0 HG12 ILE A 39 8.528 -2.971 9.299 1.00 63.23 H new ATOM 0 HG13 ILE A 39 10.241 -2.602 9.315 1.00 63.23 H new ATOM 0 HG21 ILE A 39 8.392 -3.569 6.233 1.00 34.52 H new ATOM 0 HG22 ILE A 39 8.844 -5.290 6.290 1.00 34.52 H new ATOM 0 HG23 ILE A 39 7.645 -4.646 7.436 1.00 34.52 H new ATOM 0 HD11 ILE A 39 8.949 -0.725 8.446 1.00 3.10 H new ATOM 0 HD12 ILE A 39 10.013 -1.387 7.182 1.00 3.10 H new ATOM 0 HD13 ILE A 39 8.274 -1.762 7.167 1.00 3.10 H new TER 646 ILE A 39