USER MOD reduce.3.24.130724 H: found=0, std=0, add=583, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 580 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 1 SER N :NH3+ -119:sc= -4.5! (180deg=-9.1!) USER MOD Set 1.2: A 59 THR OG1 : rot 180:sc= 0 USER MOD Set 2.1: A 15 GLN : amide:sc= -1.73! K(o=-5.4!,f=-2) USER MOD Set 2.2: A 55 THR OG1 : rot 170:sc= -3.65! USER MOD Set 3.1: A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 3.2: A 67 TYR OH : rot 180:sc= 0 USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 2 HIS : no HE2:sc= -3.53! C(o=-3.5!,f=-4.9!) USER MOD Single : A 3 SER OG : rot 153:sc= 0.555 USER MOD Single : A 7 TYR OH : rot 30:sc= -0.929 USER MOD Single : A 9 THR OG1 : rot 120:sc= 1.71 USER MOD Single : A 14 THR OG1 : rot 58:sc= 0.355 USER MOD Single : A 27 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 33 CYS SG : rot 180:sc= 0 USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 GLN : amide:sc= -0.431 K(o=-0.43,f=-0.96) USER MOD Single : A 40 SER OG : rot 26:sc= 0.647 USER MOD Single : A 41 SER OG : rot 180:sc= -1.17 USER MOD Single : A 44 THR OG1 : rot 180:sc= -0.548 USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 63 SER OG : rot 180:sc=-0.00657 USER MOD Single : A 72 THR OG1 : rot -105:sc= 1.47 USER MOD Single : A 73 THR OG1 : rot 180:sc= 0 USER MOD Single : A 75 SER OG : rot 180:sc= 0 USER MOD Single : A 76 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 80 TYR OH : rot 100:sc= 0.179 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -5.053 -8.221 8.991 1.00 6.63 N ATOM 2 CA SER A 1 -4.687 -7.615 10.259 1.00 5.85 C ATOM 3 C SER A 1 -3.264 -7.057 10.181 1.00 4.62 C ATOM 4 O SER A 1 -2.293 -7.805 10.282 1.00 5.31 O ATOM 5 CB SER A 1 -4.799 -8.623 11.405 1.00 7.08 C ATOM 6 OG SER A 1 -5.399 -8.052 12.563 1.00 7.73 O ATOM 0 H1 SER A 1 -5.877 -7.726 8.594 1.00 6.63 H new ATOM 0 H2 SER A 1 -4.254 -8.150 8.329 1.00 6.63 H new ATOM 0 H3 SER A 1 -5.290 -9.222 9.140 1.00 6.63 H new ATOM 0 HA SER A 1 -5.381 -6.799 10.460 1.00 5.85 H new ATOM 0 HB2 SER A 1 -5.387 -9.480 11.077 1.00 7.08 H new ATOM 0 HB3 SER A 1 -3.806 -8.996 11.658 1.00 7.08 H new ATOM 0 HG SER A 1 -5.454 -8.728 13.270 1.00 7.73 H new ATOM 12 N HIS A 2 -3.186 -5.746 10.003 1.00 3.56 N ATOM 13 CA HIS A 2 -1.898 -5.079 9.909 1.00 2.76 C ATOM 14 C HIS A 2 -1.123 -5.626 8.709 1.00 2.28 C ATOM 15 O HIS A 2 -1.625 -6.475 7.975 1.00 2.81 O ATOM 16 CB HIS A 2 -1.124 -5.206 11.223 1.00 3.15 C ATOM 17 CG HIS A 2 -1.453 -4.133 12.235 1.00 4.33 C ATOM 18 ND1 HIS A 2 -1.407 -4.352 13.601 1.00 5.10 N ATOM 19 CD2 HIS A 2 -1.830 -2.834 12.065 1.00 5.64 C ATOM 20 CE1 HIS A 2 -1.744 -3.228 14.216 1.00 6.43 C ATOM 21 NE2 HIS A 2 -2.007 -2.288 13.263 1.00 6.79 N ATOM 0 H HIS A 2 -3.993 -5.128 9.921 1.00 3.56 H new ATOM 0 HA HIS A 2 -2.048 -4.012 9.744 1.00 2.76 H new ATOM 0 HB2 HIS A 2 -1.332 -6.182 11.662 1.00 3.15 H new ATOM 0 HB3 HIS A 2 -0.056 -5.174 11.008 1.00 3.15 H new ATOM 0 HD1 HIS A 2 -1.156 -5.229 14.057 1.00 5.10 H new ATOM 0 HD2 HIS A 2 -1.962 -2.334 11.117 1.00 5.64 H new ATOM 0 HE1 HIS A 2 -1.801 -3.082 15.285 1.00 6.43 H new ATOM 29 N SER A 3 0.090 -5.117 8.547 1.00 1.77 N ATOM 30 CA SER A 3 0.940 -5.543 7.449 1.00 1.36 C ATOM 31 C SER A 3 0.549 -4.805 6.168 1.00 1.33 C ATOM 32 O SER A 3 -0.531 -4.223 6.087 1.00 1.78 O ATOM 33 CB SER A 3 0.850 -7.056 7.238 1.00 1.66 C ATOM 34 OG SER A 3 0.085 -7.389 6.085 1.00 2.18 O ATOM 0 H SER A 3 0.504 -4.413 9.158 1.00 1.77 H new ATOM 0 HA SER A 3 1.972 -5.299 7.701 1.00 1.36 H new ATOM 0 HB2 SER A 3 1.854 -7.468 7.138 1.00 1.66 H new ATOM 0 HB3 SER A 3 0.401 -7.519 8.117 1.00 1.66 H new ATOM 0 HG SER A 3 0.387 -8.251 5.730 1.00 2.18 H new ATOM 40 N VAL A 4 1.449 -4.854 5.196 1.00 1.23 N ATOM 41 CA VAL A 4 1.211 -4.197 3.922 1.00 1.31 C ATOM 42 C VAL A 4 1.810 -5.044 2.796 1.00 1.52 C ATOM 43 O VAL A 4 1.157 -5.288 1.784 1.00 2.86 O ATOM 44 CB VAL A 4 1.766 -2.772 3.956 1.00 1.51 C ATOM 45 CG1 VAL A 4 3.212 -2.758 4.456 1.00 2.20 C ATOM 46 CG2 VAL A 4 1.654 -2.106 2.583 1.00 2.71 C ATOM 0 H VAL A 4 2.344 -5.338 5.265 1.00 1.23 H new ATOM 0 HA VAL A 4 0.141 -4.111 3.731 1.00 1.31 H new ATOM 0 HB VAL A 4 1.163 -2.195 4.658 1.00 1.51 H new ATOM 0 HG11 VAL A 4 3.582 -1.733 4.470 1.00 2.20 H new ATOM 0 HG12 VAL A 4 3.253 -3.173 5.463 1.00 2.20 H new ATOM 0 HG13 VAL A 4 3.833 -3.359 3.791 1.00 2.20 H new ATOM 0 HG21 VAL A 4 2.056 -1.094 2.636 1.00 2.71 H new ATOM 0 HG22 VAL A 4 2.219 -2.683 1.851 1.00 2.71 H new ATOM 0 HG23 VAL A 4 0.607 -2.066 2.283 1.00 2.71 H new ATOM 56 N LYS A 5 3.045 -5.470 3.013 1.00 0.91 N ATOM 57 CA LYS A 5 3.740 -6.284 2.030 1.00 0.95 C ATOM 58 C LYS A 5 3.420 -5.765 0.627 1.00 1.03 C ATOM 59 O LYS A 5 2.989 -4.624 0.466 1.00 1.37 O ATOM 60 CB LYS A 5 3.406 -7.764 2.229 1.00 0.99 C ATOM 61 CG LYS A 5 4.649 -8.637 2.040 1.00 1.62 C ATOM 62 CD LYS A 5 5.534 -8.607 3.287 1.00 2.40 C ATOM 63 CE LYS A 5 6.404 -9.863 3.372 1.00 3.18 C ATOM 64 NZ LYS A 5 7.412 -9.869 2.289 1.00 3.38 N ATOM 0 H LYS A 5 3.583 -5.267 3.855 1.00 0.91 H new ATOM 0 HA LYS A 5 4.819 -6.203 2.162 1.00 0.95 H new ATOM 0 HB2 LYS A 5 2.998 -7.917 3.228 1.00 0.99 H new ATOM 0 HB3 LYS A 5 2.635 -8.065 1.520 1.00 0.99 H new ATOM 0 HG2 LYS A 5 4.348 -9.663 1.828 1.00 1.62 H new ATOM 0 HG3 LYS A 5 5.217 -8.286 1.178 1.00 1.62 H new ATOM 0 HD2 LYS A 5 6.169 -7.721 3.266 1.00 2.40 H new ATOM 0 HD3 LYS A 5 4.911 -8.531 4.178 1.00 2.40 H new ATOM 0 HE2 LYS A 5 6.902 -9.903 4.341 1.00 3.18 H new ATOM 0 HE3 LYS A 5 5.778 -10.752 3.299 1.00 3.18 H new ATOM 0 HZ1 LYS A 5 7.994 -10.728 2.361 1.00 3.38 H new ATOM 0 HZ2 LYS A 5 6.931 -9.853 1.367 1.00 3.38 H new ATOM 0 HZ3 LYS A 5 8.021 -9.030 2.377 1.00 3.38 H new ATOM 78 N ILE A 6 3.644 -6.628 -0.353 1.00 1.34 N ATOM 79 CA ILE A 6 3.385 -6.271 -1.738 1.00 1.46 C ATOM 80 C ILE A 6 2.199 -7.087 -2.257 1.00 1.26 C ATOM 81 O ILE A 6 2.348 -8.263 -2.586 1.00 1.67 O ATOM 82 CB ILE A 6 4.654 -6.427 -2.578 1.00 1.88 C ATOM 83 CG1 ILE A 6 5.712 -5.399 -2.169 1.00 1.90 C ATOM 84 CG2 ILE A 6 4.334 -6.358 -4.073 1.00 2.50 C ATOM 85 CD1 ILE A 6 6.603 -5.944 -1.052 1.00 2.19 C ATOM 0 H ILE A 6 4.002 -7.573 -0.216 1.00 1.34 H new ATOM 0 HA ILE A 6 3.107 -5.220 -1.815 1.00 1.46 H new ATOM 0 HB ILE A 6 5.073 -7.414 -2.384 1.00 1.88 H new ATOM 0 HG12 ILE A 6 6.324 -5.138 -3.033 1.00 1.90 H new ATOM 0 HG13 ILE A 6 5.224 -4.483 -1.836 1.00 1.90 H new ATOM 0 HG21 ILE A 6 5.253 -6.472 -4.647 1.00 2.50 H new ATOM 0 HG22 ILE A 6 3.642 -7.158 -4.334 1.00 2.50 H new ATOM 0 HG23 ILE A 6 3.879 -5.395 -4.304 1.00 2.50 H new ATOM 0 HD11 ILE A 6 7.346 -5.194 -0.780 1.00 2.19 H new ATOM 0 HD12 ILE A 6 5.991 -6.181 -0.181 1.00 2.19 H new ATOM 0 HD13 ILE A 6 7.108 -6.846 -1.397 1.00 2.19 H new ATOM 97 N TYR A 7 1.050 -6.430 -2.316 1.00 0.90 N ATOM 98 CA TYR A 7 -0.160 -7.080 -2.789 1.00 0.72 C ATOM 99 C TYR A 7 -1.008 -6.118 -3.624 1.00 0.60 C ATOM 100 O TYR A 7 -0.993 -4.910 -3.392 1.00 0.60 O ATOM 101 CB TYR A 7 -0.943 -7.478 -1.537 1.00 0.66 C ATOM 102 CG TYR A 7 -0.167 -8.380 -0.577 1.00 0.69 C ATOM 103 CD1 TYR A 7 0.600 -9.415 -1.071 1.00 1.78 C ATOM 104 CD2 TYR A 7 -0.232 -8.158 0.784 1.00 2.06 C ATOM 105 CE1 TYR A 7 1.332 -10.265 -0.167 1.00 1.79 C ATOM 106 CE2 TYR A 7 0.499 -9.008 1.688 1.00 2.36 C ATOM 107 CZ TYR A 7 1.246 -10.020 1.168 1.00 1.34 C ATOM 108 OH TYR A 7 1.937 -10.821 2.022 1.00 1.73 O ATOM 0 H TYR A 7 0.932 -5.454 -2.044 1.00 0.90 H new ATOM 0 HA TYR A 7 0.085 -7.936 -3.417 1.00 0.72 H new ATOM 0 HB2 TYR A 7 -1.244 -6.574 -1.007 1.00 0.66 H new ATOM 0 HB3 TYR A 7 -1.857 -7.989 -1.840 1.00 0.66 H new ATOM 0 HD1 TYR A 7 0.652 -9.588 -2.136 1.00 1.78 H new ATOM 0 HD2 TYR A 7 -0.831 -7.347 1.171 1.00 2.06 H new ATOM 0 HE1 TYR A 7 1.936 -11.079 -0.541 1.00 1.79 H new ATOM 0 HE2 TYR A 7 0.455 -8.846 2.755 1.00 2.36 H new ATOM 0 HH TYR A 7 2.745 -11.152 1.578 1.00 1.73 H new ATOM 118 N ASP A 8 -1.729 -6.690 -4.578 1.00 0.60 N ATOM 119 CA ASP A 8 -2.582 -5.898 -5.447 1.00 0.59 C ATOM 120 C ASP A 8 -3.965 -5.757 -4.807 1.00 0.75 C ATOM 121 O ASP A 8 -4.983 -5.926 -5.477 1.00 0.95 O ATOM 122 CB ASP A 8 -2.757 -6.573 -6.809 1.00 0.76 C ATOM 123 CG ASP A 8 -3.025 -8.079 -6.755 1.00 1.20 C ATOM 124 OD1 ASP A 8 -2.028 -8.833 -6.769 1.00 2.45 O ATOM 125 OD2 ASP A 8 -4.220 -8.442 -6.701 1.00 1.74 O ATOM 0 H ASP A 8 -1.740 -7.692 -4.768 1.00 0.60 H new ATOM 0 HA ASP A 8 -2.113 -4.924 -5.585 1.00 0.59 H new ATOM 0 HB2 ASP A 8 -3.582 -6.091 -7.333 1.00 0.76 H new ATOM 0 HB3 ASP A 8 -1.859 -6.400 -7.401 1.00 0.76 H new ATOM 130 N THR A 9 -3.956 -5.450 -3.519 1.00 0.78 N ATOM 131 CA THR A 9 -5.198 -5.284 -2.781 1.00 0.97 C ATOM 132 C THR A 9 -5.589 -3.806 -2.723 1.00 0.83 C ATOM 133 O THR A 9 -5.214 -3.096 -1.790 1.00 0.84 O ATOM 134 CB THR A 9 -5.015 -5.919 -1.401 1.00 1.19 C ATOM 135 OG1 THR A 9 -6.165 -5.500 -0.672 1.00 1.30 O ATOM 136 CG2 THR A 9 -3.843 -5.313 -0.628 1.00 1.19 C ATOM 0 H THR A 9 -3.110 -5.312 -2.967 1.00 0.78 H new ATOM 0 HA THR A 9 -6.026 -5.788 -3.280 1.00 0.97 H new ATOM 0 HB THR A 9 -4.859 -6.992 -1.513 1.00 1.19 H new ATOM 0 HG1 THR A 9 -6.675 -6.286 -0.385 1.00 1.30 H new ATOM 0 HG21 THR A 9 -3.758 -5.799 0.344 1.00 1.19 H new ATOM 0 HG22 THR A 9 -2.921 -5.461 -1.190 1.00 1.19 H new ATOM 0 HG23 THR A 9 -4.014 -4.246 -0.486 1.00 1.19 H new ATOM 144 N CYS A 10 -6.339 -3.385 -3.731 1.00 0.82 N ATOM 145 CA CYS A 10 -6.787 -2.005 -3.806 1.00 0.70 C ATOM 146 C CYS A 10 -8.082 -1.963 -4.618 1.00 0.91 C ATOM 147 O CYS A 10 -8.237 -2.706 -5.587 1.00 1.09 O ATOM 148 CB CYS A 10 -5.711 -1.093 -4.400 1.00 0.45 C ATOM 149 SG CYS A 10 -6.012 0.698 -4.174 1.00 0.45 S ATOM 0 H CYS A 10 -6.648 -3.976 -4.503 1.00 0.82 H new ATOM 0 HA CYS A 10 -6.977 -1.627 -2.802 1.00 0.70 H new ATOM 0 HB2 CYS A 10 -4.751 -1.345 -3.949 1.00 0.45 H new ATOM 0 HB3 CYS A 10 -5.627 -1.301 -5.467 1.00 0.45 H new ATOM 154 N ILE A 11 -8.981 -1.087 -4.194 1.00 0.97 N ATOM 155 CA ILE A 11 -10.259 -0.939 -4.870 1.00 1.20 C ATOM 156 C ILE A 11 -10.367 0.475 -5.443 1.00 1.18 C ATOM 157 O ILE A 11 -10.909 0.668 -6.531 1.00 1.57 O ATOM 158 CB ILE A 11 -11.408 -1.312 -3.931 1.00 1.38 C ATOM 159 CG1 ILE A 11 -11.459 -0.370 -2.726 1.00 1.21 C ATOM 160 CG2 ILE A 11 -11.318 -2.779 -3.508 1.00 1.66 C ATOM 161 CD1 ILE A 11 -12.579 0.660 -2.881 1.00 1.98 C ATOM 0 H ILE A 11 -8.850 -0.472 -3.391 1.00 0.97 H new ATOM 0 HA ILE A 11 -10.328 -1.630 -5.710 1.00 1.20 H new ATOM 0 HB ILE A 11 -12.345 -1.191 -4.474 1.00 1.38 H new ATOM 0 HG12 ILE A 11 -11.615 -0.948 -1.815 1.00 1.21 H new ATOM 0 HG13 ILE A 11 -10.502 0.141 -2.619 1.00 1.21 H new ATOM 0 HG21 ILE A 11 -12.147 -3.017 -2.841 1.00 1.66 H new ATOM 0 HG22 ILE A 11 -11.368 -3.416 -4.391 1.00 1.66 H new ATOM 0 HG23 ILE A 11 -10.375 -2.951 -2.990 1.00 1.66 H new ATOM 0 HD11 ILE A 11 -12.593 1.316 -2.011 1.00 1.98 H new ATOM 0 HD12 ILE A 11 -12.407 1.252 -3.780 1.00 1.98 H new ATOM 0 HD13 ILE A 11 -13.537 0.146 -2.963 1.00 1.98 H new ATOM 173 N GLY A 12 -9.842 1.428 -4.687 1.00 0.87 N ATOM 174 CA GLY A 12 -9.873 2.818 -5.106 1.00 0.91 C ATOM 175 C GLY A 12 -10.450 3.710 -4.004 1.00 0.95 C ATOM 176 O GLY A 12 -11.298 4.561 -4.271 1.00 1.27 O ATOM 0 H GLY A 12 -9.393 1.264 -3.786 1.00 0.87 H new ATOM 0 HA2 GLY A 12 -8.865 3.149 -5.356 1.00 0.91 H new ATOM 0 HA3 GLY A 12 -10.474 2.916 -6.010 1.00 0.91 H new ATOM 180 N CYS A 13 -9.968 3.485 -2.791 1.00 0.88 N ATOM 181 CA CYS A 13 -10.426 4.259 -1.649 1.00 1.11 C ATOM 182 C CYS A 13 -9.345 5.282 -1.297 1.00 1.28 C ATOM 183 O CYS A 13 -8.348 5.407 -2.007 1.00 1.57 O ATOM 184 CB CYS A 13 -10.769 3.360 -0.459 1.00 1.14 C ATOM 185 SG CYS A 13 -9.452 3.217 0.801 1.00 1.10 S ATOM 0 H CYS A 13 -9.265 2.778 -2.574 1.00 0.88 H new ATOM 0 HA CYS A 13 -11.348 4.780 -1.906 1.00 1.11 H new ATOM 0 HB2 CYS A 13 -11.670 3.744 0.020 1.00 1.14 H new ATOM 0 HB3 CYS A 13 -11.006 2.363 -0.831 1.00 1.14 H new ATOM 190 N THR A 14 -9.578 5.988 -0.201 1.00 1.46 N ATOM 191 CA THR A 14 -8.637 6.997 0.254 1.00 1.75 C ATOM 192 C THR A 14 -8.089 6.632 1.635 1.00 1.63 C ATOM 193 O THR A 14 -8.386 7.304 2.622 1.00 2.36 O ATOM 194 CB THR A 14 -9.344 8.353 0.220 1.00 2.36 C ATOM 195 OG1 THR A 14 -10.493 8.166 1.040 1.00 3.59 O ATOM 196 CG2 THR A 14 -9.919 8.679 -1.160 1.00 2.68 C ATOM 0 H THR A 14 -10.405 5.881 0.386 1.00 1.46 H new ATOM 0 HA THR A 14 -7.768 7.051 -0.402 1.00 1.75 H new ATOM 0 HB THR A 14 -8.644 9.135 0.515 1.00 2.36 H new ATOM 0 HG1 THR A 14 -10.213 7.886 1.936 1.00 3.59 H new ATOM 0 HG21 THR A 14 -10.410 9.652 -1.129 1.00 2.68 H new ATOM 0 HG22 THR A 14 -9.113 8.702 -1.894 1.00 2.68 H new ATOM 0 HG23 THR A 14 -10.644 7.915 -1.442 1.00 2.68 H new ATOM 204 N GLN A 15 -7.300 5.568 1.661 1.00 1.02 N ATOM 205 CA GLN A 15 -6.709 5.105 2.906 1.00 1.01 C ATOM 206 C GLN A 15 -5.442 4.295 2.622 1.00 1.25 C ATOM 207 O GLN A 15 -5.422 3.466 1.713 1.00 2.52 O ATOM 208 CB GLN A 15 -7.713 4.287 3.718 1.00 1.07 C ATOM 209 CG GLN A 15 -7.027 3.106 4.409 1.00 0.88 C ATOM 210 CD GLN A 15 -8.051 2.209 5.109 1.00 0.91 C ATOM 211 OE1 GLN A 15 -9.225 2.525 5.207 1.00 0.99 O ATOM 212 NE2 GLN A 15 -7.541 1.078 5.587 1.00 1.07 N ATOM 0 H GLN A 15 -7.056 5.013 0.841 1.00 1.02 H new ATOM 0 HA GLN A 15 -6.434 5.975 3.502 1.00 1.01 H new ATOM 0 HB2 GLN A 15 -8.187 4.924 4.464 1.00 1.07 H new ATOM 0 HB3 GLN A 15 -8.503 3.921 3.063 1.00 1.07 H new ATOM 0 HG2 GLN A 15 -6.470 2.524 3.675 1.00 0.88 H new ATOM 0 HG3 GLN A 15 -6.305 3.476 5.137 1.00 0.88 H new ATOM 0 HE21 GLN A 15 -6.548 0.877 5.470 1.00 1.07 H new ATOM 0 HE22 GLN A 15 -8.143 0.412 6.071 1.00 1.07 H new ATOM 221 N CYS A 16 -4.416 4.562 3.417 1.00 0.89 N ATOM 222 CA CYS A 16 -3.150 3.868 3.263 1.00 0.79 C ATOM 223 C CYS A 16 -2.280 4.666 2.290 1.00 0.81 C ATOM 224 O CYS A 16 -1.073 4.792 2.490 1.00 0.95 O ATOM 225 CB CYS A 16 -3.348 2.424 2.798 1.00 0.85 C ATOM 226 SG CYS A 16 -3.115 2.157 1.003 1.00 0.84 S ATOM 0 H CYS A 16 -4.436 5.250 4.170 1.00 0.89 H new ATOM 0 HA CYS A 16 -2.649 3.803 4.229 1.00 0.79 H new ATOM 0 HB2 CYS A 16 -2.651 1.784 3.340 1.00 0.85 H new ATOM 0 HB3 CYS A 16 -4.353 2.104 3.071 1.00 0.85 H new ATOM 231 N VAL A 17 -2.926 5.185 1.256 1.00 0.91 N ATOM 232 CA VAL A 17 -2.227 5.967 0.252 1.00 0.97 C ATOM 233 C VAL A 17 -2.164 7.428 0.701 1.00 1.00 C ATOM 234 O VAL A 17 -1.844 8.312 -0.091 1.00 1.18 O ATOM 235 CB VAL A 17 -2.899 5.790 -1.111 1.00 1.02 C ATOM 236 CG1 VAL A 17 -2.027 6.361 -2.231 1.00 1.12 C ATOM 237 CG2 VAL A 17 -3.232 4.319 -1.371 1.00 1.21 C ATOM 0 H VAL A 17 -3.927 5.079 1.092 1.00 0.91 H new ATOM 0 HA VAL A 17 -1.201 5.616 0.142 1.00 0.97 H new ATOM 0 HB VAL A 17 -3.835 6.348 -1.098 1.00 1.02 H new ATOM 0 HG11 VAL A 17 -2.528 6.222 -3.189 1.00 1.12 H new ATOM 0 HG12 VAL A 17 -1.863 7.425 -2.058 1.00 1.12 H new ATOM 0 HG13 VAL A 17 -1.068 5.844 -2.245 1.00 1.12 H new ATOM 0 HG21 VAL A 17 -3.709 4.221 -2.346 1.00 1.21 H new ATOM 0 HG22 VAL A 17 -2.315 3.730 -1.354 1.00 1.21 H new ATOM 0 HG23 VAL A 17 -3.910 3.957 -0.598 1.00 1.21 H new ATOM 247 N ARG A 18 -2.476 7.636 1.973 1.00 0.88 N ATOM 248 CA ARG A 18 -2.458 8.974 2.538 1.00 0.91 C ATOM 249 C ARG A 18 -1.563 9.016 3.777 1.00 0.83 C ATOM 250 O ARG A 18 -0.804 9.966 3.968 1.00 0.91 O ATOM 251 CB ARG A 18 -3.868 9.429 2.921 1.00 0.99 C ATOM 252 CG ARG A 18 -4.382 10.497 1.954 1.00 1.17 C ATOM 253 CD ARG A 18 -4.868 9.866 0.647 1.00 1.38 C ATOM 254 NE ARG A 18 -4.372 10.646 -0.508 1.00 1.62 N ATOM 255 CZ ARG A 18 -4.948 10.648 -1.717 1.00 2.35 C ATOM 256 NH1 ARG A 18 -6.044 9.910 -1.938 1.00 3.24 N ATOM 257 NH2 ARG A 18 -4.428 11.386 -2.707 1.00 2.53 N ATOM 0 H ARG A 18 -2.742 6.900 2.627 1.00 0.88 H new ATOM 0 HA ARG A 18 -2.064 9.649 1.778 1.00 0.91 H new ATOM 0 HB2 ARG A 18 -4.544 8.574 2.916 1.00 0.99 H new ATOM 0 HB3 ARG A 18 -3.863 9.825 3.936 1.00 0.99 H new ATOM 0 HG2 ARG A 18 -5.197 11.052 2.419 1.00 1.17 H new ATOM 0 HG3 ARG A 18 -3.588 11.214 1.743 1.00 1.17 H new ATOM 0 HD2 ARG A 18 -4.517 8.836 0.578 1.00 1.38 H new ATOM 0 HD3 ARG A 18 -5.957 9.833 0.633 1.00 1.38 H new ATOM 0 HE ARG A 18 -3.538 11.219 -0.375 1.00 1.62 H new ATOM 0 HH11 ARG A 18 -6.440 9.347 -1.185 1.00 3.24 H new ATOM 0 HH12 ARG A 18 -6.483 9.912 -2.859 1.00 3.24 H new ATOM 0 HH21 ARG A 18 -3.593 11.947 -2.540 1.00 2.53 H new ATOM 0 HH22 ARG A 18 -4.867 11.387 -3.627 1.00 2.53 H new ATOM 271 N ALA A 19 -1.679 7.975 4.588 1.00 0.79 N ATOM 272 CA ALA A 19 -0.889 7.880 5.804 1.00 0.82 C ATOM 273 C ALA A 19 0.445 7.202 5.488 1.00 1.08 C ATOM 274 O ALA A 19 0.571 5.985 5.610 1.00 2.19 O ATOM 275 CB ALA A 19 -1.685 7.130 6.874 1.00 0.82 C ATOM 0 H ALA A 19 -2.309 7.189 4.427 1.00 0.79 H new ATOM 0 HA ALA A 19 -0.670 8.873 6.197 1.00 0.82 H new ATOM 0 HB1 ALA A 19 -1.092 7.059 7.786 1.00 0.82 H new ATOM 0 HB2 ALA A 19 -2.610 7.668 7.083 1.00 0.82 H new ATOM 0 HB3 ALA A 19 -1.921 6.128 6.516 1.00 0.82 H new ATOM 281 N CYS A 20 1.409 8.020 5.089 1.00 0.84 N ATOM 282 CA CYS A 20 2.729 7.514 4.754 1.00 0.84 C ATOM 283 C CYS A 20 3.615 8.701 4.373 1.00 1.03 C ATOM 284 O CYS A 20 3.731 9.040 3.195 1.00 1.34 O ATOM 285 CB CYS A 20 2.669 6.466 3.642 1.00 0.89 C ATOM 286 SG CYS A 20 4.272 5.680 3.240 1.00 1.08 S ATOM 0 H CYS A 20 1.302 9.030 4.990 1.00 0.84 H new ATOM 0 HA CYS A 20 3.156 7.005 5.618 1.00 0.84 H new ATOM 0 HB2 CYS A 20 1.962 5.689 3.932 1.00 0.89 H new ATOM 0 HB3 CYS A 20 2.274 6.935 2.741 1.00 0.89 H new ATOM 291 N PRO A 21 4.235 9.315 5.415 1.00 0.99 N ATOM 292 CA PRO A 21 5.108 10.456 5.201 1.00 1.19 C ATOM 293 C PRO A 21 6.451 10.017 4.617 1.00 1.21 C ATOM 294 O PRO A 21 7.014 10.700 3.762 1.00 1.62 O ATOM 295 CB PRO A 21 5.239 11.113 6.565 1.00 1.27 C ATOM 296 CG PRO A 21 4.820 10.059 7.577 1.00 1.19 C ATOM 297 CD PRO A 21 4.122 8.940 6.822 1.00 0.99 C ATOM 0 HA PRO A 21 4.708 11.160 4.472 1.00 1.19 H new ATOM 0 HB2 PRO A 21 6.263 11.441 6.744 1.00 1.27 H new ATOM 0 HB3 PRO A 21 4.604 11.996 6.636 1.00 1.27 H new ATOM 0 HG2 PRO A 21 5.689 9.675 8.111 1.00 1.19 H new ATOM 0 HG3 PRO A 21 4.153 10.490 8.323 1.00 1.19 H new ATOM 0 HD2 PRO A 21 4.595 7.977 7.014 1.00 0.99 H new ATOM 0 HD3 PRO A 21 3.079 8.849 7.125 1.00 0.99 H new ATOM 305 N LEU A 22 6.927 8.879 5.100 1.00 1.11 N ATOM 306 CA LEU A 22 8.195 8.341 4.637 1.00 1.43 C ATOM 307 C LEU A 22 8.102 8.050 3.138 1.00 1.63 C ATOM 308 O LEU A 22 8.514 8.867 2.317 1.00 1.74 O ATOM 309 CB LEU A 22 8.600 7.127 5.475 1.00 1.60 C ATOM 310 CG LEU A 22 9.909 7.257 6.256 1.00 1.33 C ATOM 311 CD1 LEU A 22 11.103 7.383 5.309 1.00 2.62 C ATOM 312 CD2 LEU A 22 9.841 8.419 7.249 1.00 2.12 C ATOM 0 H LEU A 22 6.457 8.314 5.808 1.00 1.11 H new ATOM 0 HA LEU A 22 8.992 9.072 4.772 1.00 1.43 H new ATOM 0 HB2 LEU A 22 7.798 6.915 6.182 1.00 1.60 H new ATOM 0 HB3 LEU A 22 8.679 6.264 4.814 1.00 1.60 H new ATOM 0 HG LEU A 22 10.053 6.345 6.835 1.00 1.33 H new ATOM 0 HD11 LEU A 22 12.020 7.474 5.890 1.00 2.62 H new ATOM 0 HD12 LEU A 22 11.161 6.497 4.676 1.00 2.62 H new ATOM 0 HD13 LEU A 22 10.980 8.268 4.684 1.00 2.62 H new ATOM 0 HD21 LEU A 22 10.784 8.490 7.791 1.00 2.12 H new ATOM 0 HD22 LEU A 22 9.662 9.349 6.709 1.00 2.12 H new ATOM 0 HD23 LEU A 22 9.028 8.247 7.955 1.00 2.12 H new ATOM 324 N ASP A 23 7.558 6.882 2.827 1.00 2.17 N ATOM 325 CA ASP A 23 7.407 6.473 1.440 1.00 2.51 C ATOM 326 C ASP A 23 7.326 4.946 1.370 1.00 2.65 C ATOM 327 O ASP A 23 8.348 4.264 1.414 1.00 3.65 O ATOM 328 CB ASP A 23 8.603 6.922 0.600 1.00 3.38 C ATOM 329 CG ASP A 23 8.336 8.117 -0.317 1.00 3.42 C ATOM 330 OD1 ASP A 23 7.192 8.620 -0.277 1.00 3.35 O ATOM 331 OD2 ASP A 23 9.283 8.502 -1.039 1.00 4.33 O ATOM 0 H ASP A 23 7.217 6.206 3.511 1.00 2.17 H new ATOM 0 HA ASP A 23 6.500 6.933 1.049 1.00 2.51 H new ATOM 0 HB2 ASP A 23 9.425 7.174 1.270 1.00 3.38 H new ATOM 0 HB3 ASP A 23 8.935 6.082 -0.010 1.00 3.38 H new ATOM 336 N VAL A 24 6.099 4.456 1.261 1.00 1.95 N ATOM 337 CA VAL A 24 5.872 3.023 1.184 1.00 2.28 C ATOM 338 C VAL A 24 4.744 2.743 0.189 1.00 2.03 C ATOM 339 O VAL A 24 4.998 2.369 -0.955 1.00 2.41 O ATOM 340 CB VAL A 24 5.592 2.462 2.579 1.00 2.44 C ATOM 341 CG1 VAL A 24 4.971 1.065 2.494 1.00 3.13 C ATOM 342 CG2 VAL A 24 6.862 2.445 3.430 1.00 2.69 C ATOM 0 H VAL A 24 5.253 5.025 1.224 1.00 1.95 H new ATOM 0 HA VAL A 24 6.763 2.514 0.817 1.00 2.28 H new ATOM 0 HB VAL A 24 4.872 3.121 3.065 1.00 2.44 H new ATOM 0 HG11 VAL A 24 4.782 0.689 3.500 1.00 3.13 H new ATOM 0 HG12 VAL A 24 4.032 1.117 1.944 1.00 3.13 H new ATOM 0 HG13 VAL A 24 5.657 0.393 1.978 1.00 3.13 H new ATOM 0 HG21 VAL A 24 6.634 2.041 4.416 1.00 2.69 H new ATOM 0 HG22 VAL A 24 7.615 1.821 2.948 1.00 2.69 H new ATOM 0 HG23 VAL A 24 7.245 3.460 3.533 1.00 2.69 H new ATOM 352 N LEU A 25 3.521 2.935 0.660 1.00 1.77 N ATOM 353 CA LEU A 25 2.352 2.709 -0.173 1.00 1.52 C ATOM 354 C LEU A 25 2.348 3.718 -1.324 1.00 1.27 C ATOM 355 O LEU A 25 1.579 4.677 -1.310 1.00 1.45 O ATOM 356 CB LEU A 25 1.078 2.734 0.671 1.00 1.53 C ATOM 357 CG LEU A 25 1.141 1.984 2.004 1.00 1.50 C ATOM 358 CD1 LEU A 25 1.215 2.962 3.179 1.00 1.49 C ATOM 359 CD2 LEU A 25 -0.031 1.010 2.141 1.00 1.65 C ATOM 0 H LEU A 25 3.314 3.245 1.609 1.00 1.77 H new ATOM 0 HA LEU A 25 2.390 1.715 -0.620 1.00 1.52 H new ATOM 0 HB2 LEU A 25 0.821 3.774 0.874 1.00 1.53 H new ATOM 0 HB3 LEU A 25 0.265 2.314 0.079 1.00 1.53 H new ATOM 0 HG LEU A 25 2.055 1.391 2.020 1.00 1.50 H new ATOM 0 HD11 LEU A 25 1.259 2.404 4.114 1.00 1.49 H new ATOM 0 HD12 LEU A 25 2.108 3.580 3.083 1.00 1.49 H new ATOM 0 HD13 LEU A 25 0.331 3.600 3.178 1.00 1.49 H new ATOM 0 HD21 LEU A 25 0.038 0.490 3.097 1.00 1.65 H new ATOM 0 HD22 LEU A 25 -0.970 1.562 2.095 1.00 1.65 H new ATOM 0 HD23 LEU A 25 0.003 0.283 1.329 1.00 1.65 H new ATOM 371 N GLU A 26 3.217 3.467 -2.292 1.00 0.98 N ATOM 372 CA GLU A 26 3.324 4.341 -3.447 1.00 0.92 C ATOM 373 C GLU A 26 2.612 3.720 -4.651 1.00 0.63 C ATOM 374 O GLU A 26 1.977 2.674 -4.528 1.00 0.46 O ATOM 375 CB GLU A 26 4.788 4.645 -3.772 1.00 1.25 C ATOM 376 CG GLU A 26 5.441 5.457 -2.653 1.00 1.39 C ATOM 377 CD GLU A 26 5.839 6.850 -3.146 1.00 1.50 C ATOM 378 OE1 GLU A 26 6.783 6.914 -3.962 1.00 2.19 O ATOM 379 OE2 GLU A 26 5.189 7.818 -2.695 1.00 2.54 O ATOM 0 H GLU A 26 3.854 2.670 -2.300 1.00 0.98 H new ATOM 0 HA GLU A 26 2.836 5.286 -3.209 1.00 0.92 H new ATOM 0 HB2 GLU A 26 5.334 3.712 -3.915 1.00 1.25 H new ATOM 0 HB3 GLU A 26 4.849 5.197 -4.710 1.00 1.25 H new ATOM 0 HG2 GLU A 26 4.751 5.548 -1.814 1.00 1.39 H new ATOM 0 HG3 GLU A 26 6.323 4.932 -2.285 1.00 1.39 H new ATOM 386 N MET A 27 2.742 4.391 -5.786 1.00 0.79 N ATOM 387 CA MET A 27 2.119 3.918 -7.011 1.00 0.77 C ATOM 388 C MET A 27 2.958 2.817 -7.663 1.00 0.73 C ATOM 389 O MET A 27 4.146 3.007 -7.919 1.00 0.81 O ATOM 390 CB MET A 27 1.960 5.085 -7.987 1.00 1.14 C ATOM 391 CG MET A 27 3.312 5.732 -8.293 1.00 1.80 C ATOM 392 SD MET A 27 3.754 5.443 -9.997 1.00 2.39 S ATOM 393 CE MET A 27 4.063 7.120 -10.527 1.00 3.14 C ATOM 0 H MET A 27 3.270 5.259 -5.883 1.00 0.79 H new ATOM 0 HA MET A 27 1.141 3.505 -6.763 1.00 0.77 H new ATOM 0 HB2 MET A 27 1.505 4.731 -8.912 1.00 1.14 H new ATOM 0 HB3 MET A 27 1.285 5.828 -7.564 1.00 1.14 H new ATOM 0 HG2 MET A 27 3.264 6.803 -8.098 1.00 1.80 H new ATOM 0 HG3 MET A 27 4.078 5.322 -7.635 1.00 1.80 H new ATOM 0 HE1 MET A 27 4.353 7.122 -11.578 1.00 3.14 H new ATOM 0 HE2 MET A 27 3.158 7.715 -10.399 1.00 3.14 H new ATOM 0 HE3 MET A 27 4.867 7.549 -9.928 1.00 3.14 H new ATOM 403 N VAL A 28 2.308 1.691 -7.913 1.00 0.65 N ATOM 404 CA VAL A 28 2.979 0.560 -8.530 1.00 0.63 C ATOM 405 C VAL A 28 2.202 0.129 -9.775 1.00 0.67 C ATOM 406 O VAL A 28 1.059 0.538 -9.970 1.00 0.69 O ATOM 407 CB VAL A 28 3.148 -0.569 -7.510 1.00 0.53 C ATOM 408 CG1 VAL A 28 3.582 -0.019 -6.151 1.00 0.58 C ATOM 409 CG2 VAL A 28 1.864 -1.391 -7.386 1.00 0.62 C ATOM 0 H VAL A 28 1.323 1.537 -7.699 1.00 0.65 H new ATOM 0 HA VAL A 28 3.981 0.841 -8.853 1.00 0.63 H new ATOM 0 HB VAL A 28 3.936 -1.231 -7.869 1.00 0.53 H new ATOM 0 HG11 VAL A 28 3.695 -0.842 -5.445 1.00 0.58 H new ATOM 0 HG12 VAL A 28 4.534 0.502 -6.256 1.00 0.58 H new ATOM 0 HG13 VAL A 28 2.827 0.675 -5.782 1.00 0.58 H new ATOM 0 HG21 VAL A 28 2.010 -2.186 -6.655 1.00 0.62 H new ATOM 0 HG22 VAL A 28 1.048 -0.745 -7.061 1.00 0.62 H new ATOM 0 HG23 VAL A 28 1.617 -1.828 -8.354 1.00 0.62 H new ATOM 419 N PRO A 29 2.871 -0.714 -10.607 1.00 0.73 N ATOM 420 CA PRO A 29 2.256 -1.205 -11.830 1.00 0.82 C ATOM 421 C PRO A 29 1.212 -2.281 -11.523 1.00 0.77 C ATOM 422 O PRO A 29 1.548 -3.353 -11.025 1.00 0.72 O ATOM 423 CB PRO A 29 3.411 -1.721 -12.672 1.00 0.91 C ATOM 424 CG PRO A 29 4.569 -1.927 -11.709 1.00 0.84 C ATOM 425 CD PRO A 29 4.226 -1.220 -10.408 1.00 0.74 C ATOM 0 HA PRO A 29 1.706 -0.431 -12.365 1.00 0.82 H new ATOM 0 HB2 PRO A 29 3.146 -2.654 -13.169 1.00 0.91 H new ATOM 0 HB3 PRO A 29 3.674 -1.008 -13.453 1.00 0.91 H new ATOM 0 HG2 PRO A 29 4.735 -2.990 -11.533 1.00 0.84 H new ATOM 0 HG3 PRO A 29 5.491 -1.526 -12.130 1.00 0.84 H new ATOM 0 HD2 PRO A 29 4.273 -1.905 -9.561 1.00 0.74 H new ATOM 0 HD3 PRO A 29 4.925 -0.410 -10.202 1.00 0.74 H new ATOM 433 N TRP A 30 -0.035 -1.956 -11.833 1.00 0.82 N ATOM 434 CA TRP A 30 -1.130 -2.880 -11.598 1.00 0.82 C ATOM 435 C TRP A 30 -2.031 -2.871 -12.835 1.00 1.03 C ATOM 436 O TRP A 30 -1.835 -2.066 -13.743 1.00 1.63 O ATOM 437 CB TRP A 30 -1.878 -2.528 -10.310 1.00 0.70 C ATOM 438 CG TRP A 30 -3.077 -3.433 -10.019 1.00 0.73 C ATOM 439 CD1 TRP A 30 -4.365 -3.084 -9.902 1.00 0.80 C ATOM 440 CD2 TRP A 30 -3.045 -4.861 -9.812 1.00 0.76 C ATOM 441 NE1 TRP A 30 -5.163 -4.179 -9.635 1.00 0.86 N ATOM 442 CE2 TRP A 30 -4.334 -5.292 -9.578 1.00 0.85 C ATOM 443 CE3 TRP A 30 -1.962 -5.757 -9.820 1.00 0.74 C ATOM 444 CZ2 TRP A 30 -4.663 -6.633 -9.336 1.00 0.95 C ATOM 445 CZ3 TRP A 30 -2.306 -7.093 -9.577 1.00 0.84 C ATOM 446 CH2 TRP A 30 -3.600 -7.545 -9.341 1.00 0.95 C ATOM 0 H TRP A 30 -0.311 -1.065 -12.245 1.00 0.82 H new ATOM 0 HA TRP A 30 -0.755 -3.892 -11.449 1.00 0.82 H new ATOM 0 HB2 TRP A 30 -1.183 -2.582 -9.472 1.00 0.70 H new ATOM 0 HB3 TRP A 30 -2.222 -1.496 -10.372 1.00 0.70 H new ATOM 0 HD1 TRP A 30 -4.733 -2.074 -10.004 1.00 0.80 H new ATOM 0 HE1 TRP A 30 -6.175 -4.172 -9.504 1.00 0.86 H new ATOM 0 HE3 TRP A 30 -0.945 -5.440 -9.999 1.00 0.74 H new ATOM 0 HZ2 TRP A 30 -5.681 -6.946 -9.156 1.00 0.95 H new ATOM 0 HZ3 TRP A 30 -1.510 -7.823 -9.573 1.00 0.84 H new ATOM 0 HH2 TRP A 30 -3.784 -8.594 -9.162 1.00 0.95 H new ATOM 457 N ASP A 31 -2.999 -3.777 -12.829 1.00 0.89 N ATOM 458 CA ASP A 31 -3.930 -3.883 -13.939 1.00 1.00 C ATOM 459 C ASP A 31 -5.348 -4.061 -13.394 1.00 1.04 C ATOM 460 O ASP A 31 -5.998 -5.071 -13.659 1.00 1.57 O ATOM 461 CB ASP A 31 -3.606 -5.095 -14.816 1.00 1.13 C ATOM 462 CG ASP A 31 -3.928 -4.922 -16.301 1.00 1.27 C ATOM 463 OD1 ASP A 31 -3.501 -3.888 -16.858 1.00 2.45 O ATOM 464 OD2 ASP A 31 -4.595 -5.828 -16.846 1.00 1.50 O ATOM 0 H ASP A 31 -3.158 -4.443 -12.073 1.00 0.89 H new ATOM 0 HA ASP A 31 -3.849 -2.974 -14.535 1.00 1.00 H new ATOM 0 HB2 ASP A 31 -2.546 -5.325 -14.714 1.00 1.13 H new ATOM 0 HB3 ASP A 31 -4.157 -5.956 -14.438 1.00 1.13 H new ATOM 469 N GLY A 32 -5.789 -3.062 -12.642 1.00 1.27 N ATOM 470 CA GLY A 32 -7.118 -3.095 -12.057 1.00 1.26 C ATOM 471 C GLY A 32 -7.621 -1.681 -11.760 1.00 1.24 C ATOM 472 O GLY A 32 -8.818 -1.410 -11.857 1.00 1.35 O ATOM 0 H GLY A 32 -5.248 -2.225 -12.425 1.00 1.27 H new ATOM 0 HA2 GLY A 32 -7.807 -3.594 -12.738 1.00 1.26 H new ATOM 0 HA3 GLY A 32 -7.100 -3.679 -11.137 1.00 1.26 H new ATOM 476 N CYS A 33 -6.683 -0.816 -11.404 1.00 1.15 N ATOM 477 CA CYS A 33 -7.016 0.564 -11.091 1.00 1.15 C ATOM 478 C CYS A 33 -7.341 1.287 -12.400 1.00 1.27 C ATOM 479 O CYS A 33 -7.013 0.799 -13.481 1.00 1.36 O ATOM 480 CB CYS A 33 -5.892 1.257 -10.319 1.00 1.09 C ATOM 481 SG CYS A 33 -6.529 1.900 -8.729 1.00 1.22 S ATOM 0 H CYS A 33 -5.692 -1.044 -11.325 1.00 1.15 H new ATOM 0 HA CYS A 33 -7.886 0.592 -10.435 1.00 1.15 H new ATOM 0 HB2 CYS A 33 -5.078 0.555 -10.137 1.00 1.09 H new ATOM 0 HB3 CYS A 33 -5.482 2.074 -10.913 1.00 1.09 H new ATOM 0 HG CYS A 33 -5.566 2.485 -8.080 1.00 1.22 H new ATOM 487 N LYS A 34 -7.980 2.440 -12.259 1.00 1.28 N ATOM 488 CA LYS A 34 -8.352 3.235 -13.417 1.00 1.40 C ATOM 489 C LYS A 34 -7.089 3.641 -14.178 1.00 1.42 C ATOM 490 O LYS A 34 -7.148 3.947 -15.368 1.00 1.58 O ATOM 491 CB LYS A 34 -9.224 4.419 -12.995 1.00 1.42 C ATOM 492 CG LYS A 34 -10.580 4.382 -13.702 1.00 1.55 C ATOM 493 CD LYS A 34 -10.465 4.897 -15.137 1.00 2.46 C ATOM 494 CE LYS A 34 -10.355 6.423 -15.166 1.00 3.74 C ATOM 495 NZ LYS A 34 -11.563 7.018 -15.779 1.00 4.23 N ATOM 0 H LYS A 34 -8.249 2.842 -11.361 1.00 1.28 H new ATOM 0 HA LYS A 34 -8.962 2.648 -14.103 1.00 1.40 H new ATOM 0 HB2 LYS A 34 -9.372 4.399 -11.915 1.00 1.42 H new ATOM 0 HB3 LYS A 34 -8.713 5.353 -13.229 1.00 1.42 H new ATOM 0 HG2 LYS A 34 -10.963 3.362 -13.708 1.00 1.55 H new ATOM 0 HG3 LYS A 34 -11.298 4.989 -13.151 1.00 1.55 H new ATOM 0 HD2 LYS A 34 -9.590 4.457 -15.616 1.00 2.46 H new ATOM 0 HD3 LYS A 34 -11.336 4.581 -15.711 1.00 2.46 H new ATOM 0 HE2 LYS A 34 -10.229 6.804 -14.152 1.00 3.74 H new ATOM 0 HE3 LYS A 34 -9.470 6.719 -15.730 1.00 3.74 H new ATOM 0 HZ1 LYS A 34 -11.472 8.054 -15.791 1.00 4.23 H new ATOM 0 HZ2 LYS A 34 -11.666 6.668 -16.753 1.00 4.23 H new ATOM 0 HZ3 LYS A 34 -12.401 6.750 -15.225 1.00 4.23 H new ATOM 509 N ALA A 35 -5.975 3.631 -13.461 1.00 1.29 N ATOM 510 CA ALA A 35 -4.700 3.994 -14.054 1.00 1.32 C ATOM 511 C ALA A 35 -3.768 2.780 -14.035 1.00 1.25 C ATOM 512 O ALA A 35 -2.551 2.925 -14.132 1.00 1.25 O ATOM 513 CB ALA A 35 -4.111 5.191 -13.306 1.00 1.29 C ATOM 0 H ALA A 35 -5.929 3.377 -12.474 1.00 1.29 H new ATOM 0 HA ALA A 35 -4.833 4.292 -15.094 1.00 1.32 H new ATOM 0 HB1 ALA A 35 -3.154 5.463 -13.751 1.00 1.29 H new ATOM 0 HB2 ALA A 35 -4.796 6.036 -13.374 1.00 1.29 H new ATOM 0 HB3 ALA A 35 -3.962 4.928 -12.259 1.00 1.29 H new ATOM 519 N GLY A 36 -4.377 1.610 -13.908 1.00 1.21 N ATOM 520 CA GLY A 36 -3.617 0.371 -13.875 1.00 1.15 C ATOM 521 C GLY A 36 -2.405 0.496 -12.949 1.00 1.03 C ATOM 522 O GLY A 36 -1.278 0.217 -13.356 1.00 1.12 O ATOM 0 H GLY A 36 -5.387 1.493 -13.827 1.00 1.21 H new ATOM 0 HA2 GLY A 36 -4.257 -0.443 -13.535 1.00 1.15 H new ATOM 0 HA3 GLY A 36 -3.285 0.117 -14.882 1.00 1.15 H new ATOM 526 N GLN A 37 -2.679 0.914 -11.723 1.00 0.85 N ATOM 527 CA GLN A 37 -1.625 1.080 -10.735 1.00 0.74 C ATOM 528 C GLN A 37 -2.186 0.895 -9.324 1.00 0.60 C ATOM 529 O GLN A 37 -3.101 1.610 -8.917 1.00 0.61 O ATOM 530 CB GLN A 37 -0.946 2.442 -10.882 1.00 0.84 C ATOM 531 CG GLN A 37 -1.973 3.575 -10.836 1.00 0.91 C ATOM 532 CD GLN A 37 -1.840 4.386 -9.546 1.00 0.86 C ATOM 533 OE1 GLN A 37 -0.902 5.142 -9.353 1.00 1.01 O ATOM 534 NE2 GLN A 37 -2.826 4.187 -8.677 1.00 0.73 N ATOM 0 H GLN A 37 -3.616 1.143 -11.390 1.00 0.85 H new ATOM 0 HA GLN A 37 -0.869 0.314 -10.907 1.00 0.74 H new ATOM 0 HB2 GLN A 37 -0.216 2.576 -10.084 1.00 0.84 H new ATOM 0 HB3 GLN A 37 -0.399 2.480 -11.824 1.00 0.84 H new ATOM 0 HG2 GLN A 37 -1.836 4.230 -11.697 1.00 0.91 H new ATOM 0 HG3 GLN A 37 -2.979 3.161 -10.907 1.00 0.91 H new ATOM 0 HE21 GLN A 37 -3.581 3.540 -8.902 1.00 0.73 H new ATOM 0 HE22 GLN A 37 -2.827 4.682 -7.785 1.00 0.73 H new ATOM 543 N ILE A 38 -1.616 -0.069 -8.616 1.00 0.50 N ATOM 544 CA ILE A 38 -2.047 -0.357 -7.259 1.00 0.41 C ATOM 545 C ILE A 38 -1.101 0.327 -6.272 1.00 0.38 C ATOM 546 O ILE A 38 0.117 0.283 -6.441 1.00 0.46 O ATOM 547 CB ILE A 38 -2.173 -1.867 -7.045 1.00 0.42 C ATOM 548 CG1 ILE A 38 -3.239 -2.185 -5.995 1.00 0.49 C ATOM 549 CG2 ILE A 38 -0.818 -2.485 -6.693 1.00 0.45 C ATOM 550 CD1 ILE A 38 -4.391 -2.983 -6.608 1.00 0.55 C ATOM 0 H ILE A 38 -0.859 -0.661 -8.957 1.00 0.50 H new ATOM 0 HA ILE A 38 -3.042 0.050 -7.081 1.00 0.41 H new ATOM 0 HB ILE A 38 -2.500 -2.319 -7.981 1.00 0.42 H new ATOM 0 HG12 ILE A 38 -2.793 -2.753 -5.179 1.00 0.49 H new ATOM 0 HG13 ILE A 38 -3.621 -1.258 -5.567 1.00 0.49 H new ATOM 0 HG21 ILE A 38 -0.935 -3.559 -6.546 1.00 0.45 H new ATOM 0 HG22 ILE A 38 -0.114 -2.305 -7.505 1.00 0.45 H new ATOM 0 HG23 ILE A 38 -0.439 -2.033 -5.777 1.00 0.45 H new ATOM 0 HD11 ILE A 38 -5.135 -3.196 -5.840 1.00 0.55 H new ATOM 0 HD12 ILE A 38 -4.851 -2.402 -7.408 1.00 0.55 H new ATOM 0 HD13 ILE A 38 -4.009 -3.920 -7.013 1.00 0.55 H new ATOM 562 N ALA A 39 -1.695 0.945 -5.262 1.00 0.38 N ATOM 563 CA ALA A 39 -0.920 1.637 -4.246 1.00 0.43 C ATOM 564 C ALA A 39 -0.247 0.610 -3.334 1.00 0.42 C ATOM 565 O ALA A 39 -0.908 -0.023 -2.512 1.00 0.46 O ATOM 566 CB ALA A 39 -1.830 2.594 -3.474 1.00 0.50 C ATOM 0 H ALA A 39 -2.705 0.981 -5.125 1.00 0.38 H new ATOM 0 HA ALA A 39 -0.133 2.234 -4.706 1.00 0.43 H new ATOM 0 HB1 ALA A 39 -1.249 3.113 -2.712 1.00 0.50 H new ATOM 0 HB2 ALA A 39 -2.259 3.322 -4.162 1.00 0.50 H new ATOM 0 HB3 ALA A 39 -2.631 2.029 -2.997 1.00 0.50 H new ATOM 572 N SER A 40 1.059 0.474 -3.511 1.00 0.45 N ATOM 573 CA SER A 40 1.828 -0.467 -2.715 1.00 0.49 C ATOM 574 C SER A 40 3.303 -0.064 -2.709 1.00 0.53 C ATOM 575 O SER A 40 3.676 0.949 -3.299 1.00 0.63 O ATOM 576 CB SER A 40 1.670 -1.894 -3.242 1.00 0.62 C ATOM 577 OG SER A 40 0.494 -2.522 -2.739 1.00 1.08 O ATOM 0 H SER A 40 1.604 1.000 -4.194 1.00 0.45 H new ATOM 0 HA SER A 40 1.447 -0.442 -1.694 1.00 0.49 H new ATOM 0 HB2 SER A 40 1.634 -1.876 -4.331 1.00 0.62 H new ATOM 0 HB3 SER A 40 2.543 -2.483 -2.962 1.00 0.62 H new ATOM 0 HG SER A 40 -0.167 -1.838 -2.504 1.00 1.08 H new ATOM 583 N SER A 41 4.104 -0.877 -2.036 1.00 0.61 N ATOM 584 CA SER A 41 5.532 -0.618 -1.946 1.00 0.78 C ATOM 585 C SER A 41 6.217 -1.006 -3.257 1.00 0.87 C ATOM 586 O SER A 41 6.175 -2.166 -3.664 1.00 1.66 O ATOM 587 CB SER A 41 6.156 -1.378 -0.775 1.00 1.45 C ATOM 588 OG SER A 41 5.610 -2.686 -0.635 1.00 3.34 O ATOM 0 H SER A 41 3.792 -1.716 -1.547 1.00 0.61 H new ATOM 0 HA SER A 41 5.677 0.448 -1.770 1.00 0.78 H new ATOM 0 HB2 SER A 41 7.234 -1.449 -0.922 1.00 1.45 H new ATOM 0 HB3 SER A 41 5.996 -0.818 0.147 1.00 1.45 H new ATOM 0 HG SER A 41 6.036 -3.139 0.123 1.00 3.34 H new ATOM 594 N PRO A 42 6.850 0.014 -3.899 1.00 0.71 N ATOM 595 CA PRO A 42 7.544 -0.209 -5.155 1.00 1.17 C ATOM 596 C PRO A 42 8.872 -0.935 -4.927 1.00 1.05 C ATOM 597 O PRO A 42 9.125 -1.977 -5.531 1.00 1.85 O ATOM 598 CB PRO A 42 7.720 1.176 -5.758 1.00 1.70 C ATOM 599 CG PRO A 42 7.537 2.155 -4.611 1.00 1.83 C ATOM 600 CD PRO A 42 6.921 1.400 -3.445 1.00 1.24 C ATOM 0 HA PRO A 42 6.989 -0.857 -5.833 1.00 1.17 H new ATOM 0 HB2 PRO A 42 8.706 1.283 -6.209 1.00 1.70 H new ATOM 0 HB3 PRO A 42 6.988 1.355 -6.545 1.00 1.70 H new ATOM 0 HG2 PRO A 42 8.495 2.587 -4.322 1.00 1.83 H new ATOM 0 HG3 PRO A 42 6.893 2.981 -4.914 1.00 1.83 H new ATOM 0 HD2 PRO A 42 7.531 1.492 -2.547 1.00 1.24 H new ATOM 0 HD3 PRO A 42 5.932 1.788 -3.200 1.00 1.24 H new ATOM 608 N ARG A 43 9.683 -0.358 -4.054 1.00 0.82 N ATOM 609 CA ARG A 43 10.978 -0.937 -3.738 1.00 1.47 C ATOM 610 C ARG A 43 11.347 -0.650 -2.282 1.00 1.58 C ATOM 611 O ARG A 43 12.496 -0.830 -1.882 1.00 2.91 O ATOM 612 CB ARG A 43 12.069 -0.378 -4.654 1.00 2.00 C ATOM 613 CG ARG A 43 11.789 -0.727 -6.117 1.00 2.05 C ATOM 614 CD ARG A 43 12.899 -0.201 -7.028 1.00 1.64 C ATOM 615 NE ARG A 43 12.516 -0.376 -8.447 1.00 2.32 N ATOM 616 CZ ARG A 43 13.036 0.332 -9.459 1.00 3.24 C ATOM 617 NH1 ARG A 43 13.965 1.267 -9.215 1.00 3.60 N ATOM 618 NH2 ARG A 43 12.627 0.104 -10.715 1.00 4.40 N ATOM 0 H ARG A 43 9.469 0.505 -3.555 1.00 0.82 H new ATOM 0 HA ARG A 43 10.907 -2.014 -3.892 1.00 1.47 H new ATOM 0 HB2 ARG A 43 12.126 0.704 -4.539 1.00 2.00 H new ATOM 0 HB3 ARG A 43 13.038 -0.781 -4.359 1.00 2.00 H new ATOM 0 HG2 ARG A 43 11.705 -1.808 -6.227 1.00 2.05 H new ATOM 0 HG3 ARG A 43 10.833 -0.301 -6.420 1.00 2.05 H new ATOM 0 HD2 ARG A 43 13.082 0.853 -6.820 1.00 1.64 H new ATOM 0 HD3 ARG A 43 13.829 -0.732 -6.826 1.00 1.64 H new ATOM 0 HE ARG A 43 11.812 -1.080 -8.669 1.00 2.32 H new ATOM 0 HH11 ARG A 43 14.276 1.440 -8.259 1.00 3.60 H new ATOM 0 HH12 ARG A 43 14.361 1.806 -9.985 1.00 3.60 H new ATOM 0 HH21 ARG A 43 11.920 -0.608 -10.900 1.00 4.40 H new ATOM 0 HH22 ARG A 43 13.022 0.643 -11.486 1.00 4.40 H new ATOM 632 N THR A 44 10.351 -0.207 -1.528 1.00 0.78 N ATOM 633 CA THR A 44 10.557 0.107 -0.124 1.00 0.69 C ATOM 634 C THR A 44 11.907 0.799 0.075 1.00 0.85 C ATOM 635 O THR A 44 12.495 0.722 1.152 1.00 0.96 O ATOM 636 CB THR A 44 10.415 -1.189 0.676 1.00 0.83 C ATOM 637 OG1 THR A 44 9.039 -1.535 0.536 1.00 1.01 O ATOM 638 CG2 THR A 44 10.594 -0.972 2.180 1.00 1.09 C ATOM 0 H THR A 44 9.399 -0.058 -1.863 1.00 0.78 H new ATOM 0 HA THR A 44 9.809 0.813 0.237 1.00 0.69 H new ATOM 0 HB THR A 44 11.149 -1.914 0.325 1.00 0.83 H new ATOM 0 HG1 THR A 44 8.859 -2.366 1.023 1.00 1.01 H new ATOM 0 HG21 THR A 44 10.483 -1.923 2.701 1.00 1.09 H new ATOM 0 HG22 THR A 44 11.587 -0.566 2.373 1.00 1.09 H new ATOM 0 HG23 THR A 44 9.839 -0.272 2.539 1.00 1.09 H new ATOM 646 N GLU A 45 12.359 1.458 -0.981 1.00 1.13 N ATOM 647 CA GLU A 45 13.629 2.164 -0.936 1.00 1.52 C ATOM 648 C GLU A 45 13.663 3.120 0.257 1.00 1.50 C ATOM 649 O GLU A 45 14.712 3.320 0.868 1.00 1.66 O ATOM 650 CB GLU A 45 13.888 2.911 -2.245 1.00 1.92 C ATOM 651 CG GLU A 45 12.765 3.908 -2.539 1.00 2.21 C ATOM 652 CD GLU A 45 13.210 4.948 -3.569 1.00 2.72 C ATOM 653 OE1 GLU A 45 13.193 4.601 -4.770 1.00 3.43 O ATOM 654 OE2 GLU A 45 13.558 6.066 -3.132 1.00 3.30 O ATOM 0 H GLU A 45 11.869 1.518 -1.873 1.00 1.13 H new ATOM 0 HA GLU A 45 14.426 1.430 -0.811 1.00 1.52 H new ATOM 0 HB2 GLU A 45 14.840 3.438 -2.185 1.00 1.92 H new ATOM 0 HB3 GLU A 45 13.970 2.198 -3.065 1.00 1.92 H new ATOM 0 HG2 GLU A 45 11.889 3.376 -2.910 1.00 2.21 H new ATOM 0 HG3 GLU A 45 12.467 4.408 -1.617 1.00 2.21 H new ATOM 661 N ASP A 46 12.501 3.685 0.555 1.00 1.36 N ATOM 662 CA ASP A 46 12.385 4.617 1.665 1.00 1.40 C ATOM 663 C ASP A 46 11.837 3.879 2.888 1.00 0.93 C ATOM 664 O ASP A 46 11.928 2.655 2.971 1.00 1.79 O ATOM 665 CB ASP A 46 11.421 5.756 1.328 1.00 1.85 C ATOM 666 CG ASP A 46 11.984 7.163 1.540 1.00 2.56 C ATOM 667 OD1 ASP A 46 13.124 7.393 1.081 1.00 2.70 O ATOM 668 OD2 ASP A 46 11.262 7.975 2.157 1.00 3.82 O ATOM 0 H ASP A 46 11.633 3.515 0.048 1.00 1.36 H new ATOM 0 HA ASP A 46 13.374 5.029 1.866 1.00 1.40 H new ATOM 0 HB2 ASP A 46 11.115 5.657 0.287 1.00 1.85 H new ATOM 0 HB3 ASP A 46 10.524 5.644 1.936 1.00 1.85 H new ATOM 673 N CYS A 47 11.282 4.655 3.807 1.00 1.44 N ATOM 674 CA CYS A 47 10.719 4.090 5.022 1.00 1.01 C ATOM 675 C CYS A 47 11.873 3.662 5.932 1.00 1.44 C ATOM 676 O CYS A 47 12.814 3.009 5.482 1.00 1.88 O ATOM 677 CB CYS A 47 9.771 2.928 4.720 1.00 0.68 C ATOM 678 SG CYS A 47 8.921 2.231 6.183 1.00 0.98 S ATOM 0 H CYS A 47 11.210 5.670 3.735 1.00 1.44 H new ATOM 0 HA CYS A 47 10.116 4.843 5.530 1.00 1.01 H new ATOM 0 HB2 CYS A 47 9.019 3.267 4.008 1.00 0.68 H new ATOM 0 HB3 CYS A 47 10.336 2.133 4.233 1.00 0.68 H new ATOM 683 N VAL A 48 11.763 4.049 7.195 1.00 1.57 N ATOM 684 CA VAL A 48 12.785 3.713 8.171 1.00 2.14 C ATOM 685 C VAL A 48 12.114 3.259 9.469 1.00 1.95 C ATOM 686 O VAL A 48 12.653 3.465 10.556 1.00 2.38 O ATOM 687 CB VAL A 48 13.728 4.901 8.370 1.00 2.75 C ATOM 688 CG1 VAL A 48 14.569 5.151 7.116 1.00 3.46 C ATOM 689 CG2 VAL A 48 12.951 6.158 8.768 1.00 4.25 C ATOM 0 H VAL A 48 10.982 4.592 7.564 1.00 1.57 H new ATOM 0 HA VAL A 48 13.397 2.885 7.814 1.00 2.14 H new ATOM 0 HB VAL A 48 14.408 4.655 9.186 1.00 2.75 H new ATOM 0 HG11 VAL A 48 15.230 6.001 7.285 1.00 3.46 H new ATOM 0 HG12 VAL A 48 15.165 4.266 6.895 1.00 3.46 H new ATOM 0 HG13 VAL A 48 13.911 5.365 6.274 1.00 3.46 H new ATOM 0 HG21 VAL A 48 13.645 6.987 8.903 1.00 4.25 H new ATOM 0 HG22 VAL A 48 12.236 6.407 7.984 1.00 4.25 H new ATOM 0 HG23 VAL A 48 12.417 5.976 9.701 1.00 4.25 H new ATOM 699 N GLY A 49 10.949 2.647 9.313 1.00 1.60 N ATOM 700 CA GLY A 49 10.200 2.162 10.459 1.00 1.70 C ATOM 701 C GLY A 49 9.402 3.292 11.112 1.00 1.30 C ATOM 702 O GLY A 49 9.715 3.714 12.224 1.00 1.48 O ATOM 0 H GLY A 49 10.506 2.476 8.410 1.00 1.60 H new ATOM 0 HA2 GLY A 49 9.522 1.368 10.145 1.00 1.70 H new ATOM 0 HA3 GLY A 49 10.884 1.727 11.188 1.00 1.70 H new ATOM 706 N CYS A 50 8.388 3.749 10.393 1.00 1.02 N ATOM 707 CA CYS A 50 7.544 4.823 10.888 1.00 0.94 C ATOM 708 C CYS A 50 6.135 4.266 11.103 1.00 1.23 C ATOM 709 O CYS A 50 5.701 3.371 10.380 1.00 2.26 O ATOM 710 CB CYS A 50 7.543 6.026 9.942 1.00 0.95 C ATOM 711 SG CYS A 50 5.928 6.389 9.164 1.00 0.95 S ATOM 0 H CYS A 50 8.132 3.395 9.471 1.00 1.02 H new ATOM 0 HA CYS A 50 7.938 5.190 11.836 1.00 0.94 H new ATOM 0 HB2 CYS A 50 7.870 6.906 10.496 1.00 0.95 H new ATOM 0 HB3 CYS A 50 8.278 5.853 9.156 1.00 0.95 H new ATOM 716 N LYS A 51 5.461 4.819 12.101 1.00 1.55 N ATOM 717 CA LYS A 51 4.109 4.388 12.420 1.00 1.78 C ATOM 718 C LYS A 51 3.110 5.398 11.854 1.00 1.44 C ATOM 719 O LYS A 51 2.832 6.420 12.480 1.00 2.13 O ATOM 720 CB LYS A 51 3.963 4.155 13.925 1.00 2.50 C ATOM 721 CG LYS A 51 4.076 2.667 14.263 1.00 3.41 C ATOM 722 CD LYS A 51 3.243 2.321 15.498 1.00 4.22 C ATOM 723 CE LYS A 51 4.129 1.790 16.627 1.00 5.08 C ATOM 724 NZ LYS A 51 3.441 0.703 17.358 1.00 6.37 N ATOM 0 H LYS A 51 5.825 5.561 12.699 1.00 1.55 H new ATOM 0 HA LYS A 51 3.893 3.429 11.950 1.00 1.78 H new ATOM 0 HB2 LYS A 51 4.732 4.712 14.459 1.00 2.50 H new ATOM 0 HB3 LYS A 51 3.000 4.536 14.264 1.00 2.50 H new ATOM 0 HG2 LYS A 51 3.740 2.071 13.414 1.00 3.41 H new ATOM 0 HG3 LYS A 51 5.120 2.409 14.440 1.00 3.41 H new ATOM 0 HD2 LYS A 51 2.706 3.206 15.838 1.00 4.22 H new ATOM 0 HD3 LYS A 51 2.493 1.574 15.238 1.00 4.22 H new ATOM 0 HE2 LYS A 51 5.069 1.422 16.217 1.00 5.08 H new ATOM 0 HE3 LYS A 51 4.376 2.599 17.314 1.00 5.08 H new ATOM 0 HZ1 LYS A 51 4.056 0.354 18.121 1.00 6.37 H new ATOM 0 HZ2 LYS A 51 2.555 1.065 17.766 1.00 6.37 H new ATOM 0 HZ3 LYS A 51 3.227 -0.075 16.702 1.00 6.37 H new ATOM 738 N ARG A 52 2.597 5.079 10.676 1.00 1.12 N ATOM 739 CA ARG A 52 1.634 5.945 10.018 1.00 1.47 C ATOM 740 C ARG A 52 0.609 5.111 9.247 1.00 1.35 C ATOM 741 O ARG A 52 -0.586 5.166 9.535 1.00 2.28 O ATOM 742 CB ARG A 52 2.328 6.908 9.053 1.00 2.24 C ATOM 743 CG ARG A 52 2.546 8.275 9.704 1.00 2.88 C ATOM 744 CD ARG A 52 1.226 9.037 9.833 1.00 3.56 C ATOM 745 NE ARG A 52 1.408 10.222 10.700 1.00 4.21 N ATOM 746 CZ ARG A 52 1.880 11.401 10.271 1.00 5.44 C ATOM 747 NH1 ARG A 52 2.220 11.559 8.984 1.00 6.33 N ATOM 748 NH2 ARG A 52 2.012 12.422 11.129 1.00 6.30 N ATOM 0 H ARG A 52 2.830 4.231 10.159 1.00 1.12 H new ATOM 0 HA ARG A 52 1.128 6.525 10.790 1.00 1.47 H new ATOM 0 HB2 ARG A 52 3.287 6.491 8.745 1.00 2.24 H new ATOM 0 HB3 ARG A 52 1.726 7.022 8.152 1.00 2.24 H new ATOM 0 HG2 ARG A 52 2.993 8.145 10.690 1.00 2.88 H new ATOM 0 HG3 ARG A 52 3.250 8.857 9.109 1.00 2.88 H new ATOM 0 HD2 ARG A 52 0.878 9.347 8.848 1.00 3.56 H new ATOM 0 HD3 ARG A 52 0.459 8.385 10.251 1.00 3.56 H new ATOM 0 HE ARG A 52 1.159 10.136 11.685 1.00 4.21 H new ATOM 0 HH11 ARG A 52 2.120 10.782 8.331 1.00 6.33 H new ATOM 0 HH12 ARG A 52 2.579 12.456 8.658 1.00 6.33 H new ATOM 0 HH21 ARG A 52 1.753 12.302 12.108 1.00 6.30 H new ATOM 0 HH22 ARG A 52 2.371 13.319 10.803 1.00 6.30 H new ATOM 762 N CYS A 53 1.113 4.358 8.281 1.00 1.11 N ATOM 763 CA CYS A 53 0.256 3.514 7.465 1.00 0.81 C ATOM 764 C CYS A 53 -0.773 2.847 8.381 1.00 1.13 C ATOM 765 O CYS A 53 -1.867 3.374 8.578 1.00 2.64 O ATOM 766 CB CYS A 53 1.065 2.485 6.672 1.00 0.64 C ATOM 767 SG CYS A 53 2.384 1.647 7.623 1.00 0.81 S ATOM 0 H CYS A 53 2.104 4.314 8.045 1.00 1.11 H new ATOM 0 HA CYS A 53 -0.260 4.124 6.723 1.00 0.81 H new ATOM 0 HB2 CYS A 53 0.383 1.730 6.282 1.00 0.64 H new ATOM 0 HB3 CYS A 53 1.516 2.982 5.813 1.00 0.64 H new ATOM 772 N GLU A 54 -0.386 1.699 8.915 1.00 1.06 N ATOM 773 CA GLU A 54 -1.261 0.954 9.805 1.00 1.07 C ATOM 774 C GLU A 54 -2.711 1.049 9.325 1.00 1.07 C ATOM 775 O GLU A 54 -3.631 1.145 10.135 1.00 1.52 O ATOM 776 CB GLU A 54 -1.127 1.450 11.246 1.00 1.37 C ATOM 777 CG GLU A 54 -0.962 0.279 12.216 1.00 2.14 C ATOM 778 CD GLU A 54 0.367 0.375 12.970 1.00 3.28 C ATOM 779 OE1 GLU A 54 0.397 1.117 13.975 1.00 3.49 O ATOM 780 OE2 GLU A 54 1.322 -0.297 12.524 1.00 4.73 O ATOM 0 H GLU A 54 0.522 1.266 8.749 1.00 1.06 H new ATOM 0 HA GLU A 54 -0.960 -0.094 9.786 1.00 1.07 H new ATOM 0 HB2 GLU A 54 -0.269 2.117 11.326 1.00 1.37 H new ATOM 0 HB3 GLU A 54 -2.009 2.031 11.518 1.00 1.37 H new ATOM 0 HG2 GLU A 54 -1.788 0.272 12.927 1.00 2.14 H new ATOM 0 HG3 GLU A 54 -1.006 -0.662 11.667 1.00 2.14 H new ATOM 787 N THR A 55 -2.868 1.018 8.010 1.00 0.77 N ATOM 788 CA THR A 55 -4.190 1.099 7.413 1.00 0.81 C ATOM 789 C THR A 55 -4.136 0.684 5.941 1.00 1.10 C ATOM 790 O THR A 55 -4.701 1.357 5.081 1.00 2.24 O ATOM 791 CB THR A 55 -4.718 2.519 7.624 1.00 0.99 C ATOM 792 OG1 THR A 55 -6.032 2.485 7.072 1.00 1.95 O ATOM 793 CG2 THR A 55 -3.981 3.552 6.769 1.00 1.09 C ATOM 0 H THR A 55 -2.102 0.938 7.341 1.00 0.77 H new ATOM 0 HA THR A 55 -4.882 0.405 7.890 1.00 0.81 H new ATOM 0 HB THR A 55 -4.626 2.788 8.676 1.00 0.99 H new ATOM 0 HG1 THR A 55 -6.507 3.310 7.306 1.00 1.95 H new ATOM 0 HG21 THR A 55 -4.395 4.542 6.957 1.00 1.09 H new ATOM 0 HG22 THR A 55 -2.922 3.547 7.025 1.00 1.09 H new ATOM 0 HG23 THR A 55 -4.101 3.303 5.714 1.00 1.09 H new ATOM 801 N ALA A 56 -3.451 -0.425 5.697 1.00 0.79 N ATOM 802 CA ALA A 56 -3.317 -0.937 4.344 1.00 0.92 C ATOM 803 C ALA A 56 -4.523 -1.819 4.014 1.00 0.96 C ATOM 804 O ALA A 56 -4.379 -3.022 3.806 1.00 2.47 O ATOM 805 CB ALA A 56 -1.991 -1.691 4.213 1.00 1.46 C ATOM 0 H ALA A 56 -2.984 -0.982 6.413 1.00 0.79 H new ATOM 0 HA ALA A 56 -3.301 -0.119 3.624 1.00 0.92 H new ATOM 0 HB1 ALA A 56 -1.890 -2.075 3.198 1.00 1.46 H new ATOM 0 HB2 ALA A 56 -1.165 -1.014 4.429 1.00 1.46 H new ATOM 0 HB3 ALA A 56 -1.973 -2.521 4.919 1.00 1.46 H new ATOM 811 N CYS A 57 -5.686 -1.184 3.977 1.00 1.10 N ATOM 812 CA CYS A 57 -6.917 -1.896 3.677 1.00 0.83 C ATOM 813 C CYS A 57 -7.324 -2.695 4.916 1.00 1.00 C ATOM 814 O CYS A 57 -6.578 -2.757 5.892 1.00 1.58 O ATOM 815 CB CYS A 57 -6.767 -2.789 2.445 1.00 0.61 C ATOM 816 SG CYS A 57 -7.852 -2.348 1.039 1.00 0.71 S ATOM 0 H CYS A 57 -5.802 -0.185 4.150 1.00 1.10 H new ATOM 0 HA CYS A 57 -7.703 -1.182 3.433 1.00 0.83 H new ATOM 0 HB2 CYS A 57 -5.730 -2.752 2.111 1.00 0.61 H new ATOM 0 HB3 CYS A 57 -6.972 -3.820 2.734 1.00 0.61 H new ATOM 821 N PRO A 58 -8.538 -3.304 4.834 1.00 1.06 N ATOM 822 CA PRO A 58 -9.054 -4.096 5.937 1.00 1.37 C ATOM 823 C PRO A 58 -8.343 -5.449 6.018 1.00 1.61 C ATOM 824 O PRO A 58 -7.263 -5.622 5.456 1.00 2.95 O ATOM 825 CB PRO A 58 -10.544 -4.225 5.666 1.00 1.93 C ATOM 826 CG PRO A 58 -10.729 -3.899 4.193 1.00 2.18 C ATOM 827 CD PRO A 58 -9.448 -3.253 3.693 1.00 1.55 C ATOM 0 HA PRO A 58 -8.878 -3.631 6.907 1.00 1.37 H new ATOM 0 HB2 PRO A 58 -10.896 -5.232 5.890 1.00 1.93 H new ATOM 0 HB3 PRO A 58 -11.116 -3.540 6.292 1.00 1.93 H new ATOM 0 HG2 PRO A 58 -10.946 -4.804 3.626 1.00 2.18 H new ATOM 0 HG3 PRO A 58 -11.575 -3.226 4.055 1.00 2.18 H new ATOM 0 HD2 PRO A 58 -9.041 -3.791 2.837 1.00 1.55 H new ATOM 0 HD3 PRO A 58 -9.622 -2.226 3.370 1.00 1.55 H new ATOM 835 N THR A 59 -8.977 -6.373 6.724 1.00 1.95 N ATOM 836 CA THR A 59 -8.419 -7.705 6.887 1.00 2.31 C ATOM 837 C THR A 59 -8.789 -8.588 5.693 1.00 2.42 C ATOM 838 O THR A 59 -8.294 -9.707 5.567 1.00 3.45 O ATOM 839 CB THR A 59 -8.905 -8.261 8.227 1.00 2.81 C ATOM 840 OG1 THR A 59 -8.428 -7.322 9.186 1.00 3.35 O ATOM 841 CG2 THR A 59 -8.207 -9.569 8.606 1.00 3.52 C ATOM 0 H THR A 59 -9.872 -6.226 7.190 1.00 1.95 H new ATOM 0 HA THR A 59 -7.330 -7.677 6.906 1.00 2.31 H new ATOM 0 HB THR A 59 -9.982 -8.424 8.183 1.00 2.81 H new ATOM 0 HG1 THR A 59 -8.700 -7.605 10.084 1.00 3.35 H new ATOM 0 HG21 THR A 59 -8.588 -9.920 9.565 1.00 3.52 H new ATOM 0 HG22 THR A 59 -8.402 -10.320 7.841 1.00 3.52 H new ATOM 0 HG23 THR A 59 -7.133 -9.399 8.683 1.00 3.52 H new ATOM 849 N ASP A 60 -9.655 -8.052 4.847 1.00 1.91 N ATOM 850 CA ASP A 60 -10.097 -8.776 3.667 1.00 2.09 C ATOM 851 C ASP A 60 -8.879 -9.347 2.940 1.00 2.05 C ATOM 852 O ASP A 60 -8.985 -10.353 2.239 1.00 2.29 O ATOM 853 CB ASP A 60 -10.837 -7.853 2.698 1.00 2.09 C ATOM 854 CG ASP A 60 -12.329 -8.150 2.533 1.00 2.82 C ATOM 855 OD1 ASP A 60 -12.657 -9.348 2.394 1.00 3.87 O ATOM 856 OD2 ASP A 60 -13.108 -7.172 2.552 1.00 3.07 O ATOM 0 H ASP A 60 -10.063 -7.124 4.955 1.00 1.91 H new ATOM 0 HA ASP A 60 -10.770 -9.570 3.991 1.00 2.09 H new ATOM 0 HB2 ASP A 60 -10.722 -6.825 3.041 1.00 2.09 H new ATOM 0 HB3 ASP A 60 -10.359 -7.919 1.721 1.00 2.09 H new ATOM 861 N PHE A 61 -7.750 -8.679 3.128 1.00 1.88 N ATOM 862 CA PHE A 61 -6.512 -9.108 2.498 1.00 2.03 C ATOM 863 C PHE A 61 -5.392 -9.250 3.531 1.00 2.20 C ATOM 864 O PHE A 61 -4.677 -10.251 3.541 1.00 2.44 O ATOM 865 CB PHE A 61 -6.126 -8.025 1.489 1.00 1.90 C ATOM 866 CG PHE A 61 -6.241 -8.465 0.028 1.00 2.07 C ATOM 867 CD1 PHE A 61 -5.218 -9.139 -0.561 1.00 3.39 C ATOM 868 CD2 PHE A 61 -7.367 -8.182 -0.681 1.00 2.25 C ATOM 869 CE1 PHE A 61 -5.324 -9.548 -1.917 1.00 3.88 C ATOM 870 CE2 PHE A 61 -7.473 -8.591 -2.036 1.00 2.41 C ATOM 871 CZ PHE A 61 -6.450 -9.265 -2.626 1.00 2.92 C ATOM 0 H PHE A 61 -7.666 -7.844 3.708 1.00 1.88 H new ATOM 0 HA PHE A 61 -6.653 -10.077 2.020 1.00 2.03 H new ATOM 0 HB2 PHE A 61 -6.762 -7.154 1.646 1.00 1.90 H new ATOM 0 HB3 PHE A 61 -5.100 -7.711 1.683 1.00 1.90 H new ATOM 0 HD1 PHE A 61 -4.324 -9.364 0.002 1.00 3.39 H new ATOM 0 HD2 PHE A 61 -8.180 -7.646 -0.213 1.00 2.25 H new ATOM 0 HE1 PHE A 61 -4.511 -10.083 -2.385 1.00 3.88 H new ATOM 0 HE2 PHE A 61 -8.367 -8.367 -2.599 1.00 2.41 H new ATOM 0 HZ PHE A 61 -6.531 -9.576 -3.657 1.00 2.92 H new ATOM 881 N LEU A 62 -5.274 -8.233 4.373 1.00 2.36 N ATOM 882 CA LEU A 62 -4.253 -8.232 5.406 1.00 2.64 C ATOM 883 C LEU A 62 -4.400 -9.491 6.263 1.00 2.70 C ATOM 884 O LEU A 62 -5.393 -9.652 6.971 1.00 3.09 O ATOM 885 CB LEU A 62 -4.305 -6.932 6.209 1.00 2.93 C ATOM 886 CG LEU A 62 -4.130 -5.640 5.407 1.00 2.13 C ATOM 887 CD1 LEU A 62 -3.998 -4.431 6.335 1.00 3.20 C ATOM 888 CD2 LEU A 62 -2.950 -5.752 4.439 1.00 1.88 C ATOM 0 H LEU A 62 -5.869 -7.405 4.360 1.00 2.36 H new ATOM 0 HA LEU A 62 -3.259 -8.264 4.960 1.00 2.64 H new ATOM 0 HB2 LEU A 62 -5.262 -6.887 6.728 1.00 2.93 H new ATOM 0 HB3 LEU A 62 -3.529 -6.969 6.974 1.00 2.93 H new ATOM 0 HG LEU A 62 -5.026 -5.487 4.806 1.00 2.13 H new ATOM 0 HD11 LEU A 62 -3.875 -3.527 5.739 1.00 3.20 H new ATOM 0 HD12 LEU A 62 -4.895 -4.343 6.947 1.00 3.20 H new ATOM 0 HD13 LEU A 62 -3.130 -4.561 6.981 1.00 3.20 H new ATOM 0 HD21 LEU A 62 -2.847 -4.821 3.881 1.00 1.88 H new ATOM 0 HD22 LEU A 62 -2.035 -5.941 5.001 1.00 1.88 H new ATOM 0 HD23 LEU A 62 -3.126 -6.573 3.744 1.00 1.88 H new ATOM 900 N SER A 63 -3.396 -10.351 6.172 1.00 2.67 N ATOM 901 CA SER A 63 -3.401 -11.590 6.931 1.00 2.90 C ATOM 902 C SER A 63 -2.276 -12.506 6.445 1.00 2.07 C ATOM 903 O SER A 63 -1.635 -13.186 7.246 1.00 3.05 O ATOM 904 CB SER A 63 -4.751 -12.301 6.815 1.00 3.76 C ATOM 905 OG SER A 63 -5.228 -12.327 5.473 1.00 3.61 O ATOM 0 H SER A 63 -2.574 -10.214 5.584 1.00 2.67 H new ATOM 0 HA SER A 63 -3.236 -11.348 7.981 1.00 2.90 H new ATOM 0 HB2 SER A 63 -4.656 -13.322 7.186 1.00 3.76 H new ATOM 0 HB3 SER A 63 -5.481 -11.798 7.449 1.00 3.76 H new ATOM 0 HG SER A 63 -6.091 -12.790 5.441 1.00 3.61 H new ATOM 911 N ILE A 64 -2.069 -12.494 5.137 1.00 1.59 N ATOM 912 CA ILE A 64 -1.032 -13.314 4.536 1.00 2.52 C ATOM 913 C ILE A 64 0.264 -13.155 5.331 1.00 1.87 C ATOM 914 O ILE A 64 0.573 -13.975 6.194 1.00 2.02 O ATOM 915 CB ILE A 64 -0.886 -12.988 3.048 1.00 4.00 C ATOM 916 CG1 ILE A 64 -2.188 -13.262 2.295 1.00 4.86 C ATOM 917 CG2 ILE A 64 0.300 -13.737 2.436 1.00 5.16 C ATOM 918 CD1 ILE A 64 -2.516 -14.757 2.294 1.00 5.65 C ATOM 0 H ILE A 64 -2.602 -11.929 4.476 1.00 1.59 H new ATOM 0 HA ILE A 64 -1.306 -14.368 4.582 1.00 2.52 H new ATOM 0 HB ILE A 64 -0.678 -11.922 2.951 1.00 4.00 H new ATOM 0 HG12 ILE A 64 -3.004 -12.707 2.758 1.00 4.86 H new ATOM 0 HG13 ILE A 64 -2.101 -12.904 1.269 1.00 4.86 H new ATOM 0 HG21 ILE A 64 0.381 -13.487 1.378 1.00 5.16 H new ATOM 0 HG22 ILE A 64 1.217 -13.447 2.949 1.00 5.16 H new ATOM 0 HG23 ILE A 64 0.148 -14.811 2.545 1.00 5.16 H new ATOM 0 HD11 ILE A 64 -3.447 -14.925 1.752 1.00 5.65 H new ATOM 0 HD12 ILE A 64 -1.709 -15.306 1.809 1.00 5.65 H new ATOM 0 HD13 ILE A 64 -2.626 -15.106 3.321 1.00 5.65 H new ATOM 930 N ARG A 65 0.989 -12.091 5.014 1.00 1.60 N ATOM 931 CA ARG A 65 2.245 -11.813 5.688 1.00 1.16 C ATOM 932 C ARG A 65 2.076 -10.650 6.667 1.00 1.39 C ATOM 933 O ARG A 65 1.806 -9.522 6.255 1.00 2.68 O ATOM 934 CB ARG A 65 3.347 -11.469 4.683 1.00 1.28 C ATOM 935 CG ARG A 65 3.774 -12.708 3.894 1.00 1.69 C ATOM 936 CD ARG A 65 5.053 -13.314 4.476 1.00 2.23 C ATOM 937 NE ARG A 65 4.813 -14.721 4.871 1.00 2.79 N ATOM 938 CZ ARG A 65 5.785 -15.618 5.083 1.00 3.46 C ATOM 939 NH1 ARG A 65 7.069 -15.261 4.939 1.00 3.99 N ATOM 940 NH2 ARG A 65 5.474 -16.872 5.437 1.00 4.27 N ATOM 0 H ARG A 65 0.729 -11.412 4.299 1.00 1.60 H new ATOM 0 HA ARG A 65 2.534 -12.712 6.232 1.00 1.16 H new ATOM 0 HB2 ARG A 65 2.991 -10.701 3.996 1.00 1.28 H new ATOM 0 HB3 ARG A 65 4.207 -11.054 5.208 1.00 1.28 H new ATOM 0 HG2 ARG A 65 2.975 -13.449 3.913 1.00 1.69 H new ATOM 0 HG3 ARG A 65 3.936 -12.441 2.850 1.00 1.69 H new ATOM 0 HD2 ARG A 65 5.855 -13.266 3.740 1.00 2.23 H new ATOM 0 HD3 ARG A 65 5.379 -12.735 5.341 1.00 2.23 H new ATOM 0 HE ARG A 65 3.847 -15.026 4.989 1.00 2.79 H new ATOM 0 HH11 ARG A 65 7.306 -14.307 4.668 1.00 3.99 H new ATOM 0 HH12 ARG A 65 7.809 -15.944 5.100 1.00 3.99 H new ATOM 0 HH21 ARG A 65 4.497 -17.144 5.545 1.00 4.27 H new ATOM 0 HH22 ARG A 65 6.214 -17.555 5.598 1.00 4.27 H new ATOM 954 N VAL A 66 2.242 -10.962 7.943 1.00 1.36 N ATOM 955 CA VAL A 66 2.111 -9.956 8.984 1.00 1.60 C ATOM 956 C VAL A 66 3.474 -9.307 9.233 1.00 1.53 C ATOM 957 O VAL A 66 4.476 -10.002 9.395 1.00 2.05 O ATOM 958 CB VAL A 66 1.506 -10.580 10.243 1.00 2.33 C ATOM 959 CG1 VAL A 66 1.461 -9.568 11.389 1.00 3.30 C ATOM 960 CG2 VAL A 66 0.115 -11.150 9.958 1.00 3.30 C ATOM 0 H VAL A 66 2.466 -11.898 8.281 1.00 1.36 H new ATOM 0 HA VAL A 66 1.428 -9.167 8.669 1.00 1.60 H new ATOM 0 HB VAL A 66 2.149 -11.405 10.551 1.00 2.33 H new ATOM 0 HG11 VAL A 66 1.027 -10.037 12.272 1.00 3.30 H new ATOM 0 HG12 VAL A 66 2.472 -9.232 11.617 1.00 3.30 H new ATOM 0 HG13 VAL A 66 0.852 -8.713 11.096 1.00 3.30 H new ATOM 0 HG21 VAL A 66 -0.293 -11.588 10.869 1.00 3.30 H new ATOM 0 HG22 VAL A 66 -0.542 -10.351 9.614 1.00 3.30 H new ATOM 0 HG23 VAL A 66 0.187 -11.918 9.188 1.00 3.30 H new ATOM 970 N TYR A 67 3.467 -7.982 9.258 1.00 1.28 N ATOM 971 CA TYR A 67 4.690 -7.232 9.486 1.00 1.53 C ATOM 972 C TYR A 67 4.519 -6.240 10.639 1.00 1.56 C ATOM 973 O TYR A 67 5.068 -6.440 11.721 1.00 2.18 O ATOM 974 CB TYR A 67 4.954 -6.453 8.195 1.00 1.83 C ATOM 975 CG TYR A 67 6.102 -7.014 7.354 1.00 2.12 C ATOM 976 CD1 TYR A 67 6.249 -8.379 7.210 1.00 2.80 C ATOM 977 CD2 TYR A 67 6.991 -6.156 6.740 1.00 3.08 C ATOM 978 CE1 TYR A 67 7.330 -8.907 6.418 1.00 3.20 C ATOM 979 CE2 TYR A 67 8.072 -6.684 5.948 1.00 3.54 C ATOM 980 CZ TYR A 67 8.188 -8.032 5.826 1.00 3.12 C ATOM 981 OH TYR A 67 9.209 -8.532 5.079 1.00 3.72 O ATOM 0 H TYR A 67 2.634 -7.409 9.124 1.00 1.28 H new ATOM 0 HA TYR A 67 5.509 -7.903 9.745 1.00 1.53 H new ATOM 0 HB2 TYR A 67 4.045 -6.448 7.593 1.00 1.83 H new ATOM 0 HB3 TYR A 67 5.175 -5.416 8.447 1.00 1.83 H new ATOM 0 HD1 TYR A 67 5.554 -9.051 7.691 1.00 2.80 H new ATOM 0 HD2 TYR A 67 6.876 -5.088 6.853 1.00 3.08 H new ATOM 0 HE1 TYR A 67 7.457 -9.973 6.297 1.00 3.20 H new ATOM 0 HE2 TYR A 67 8.775 -6.023 5.462 1.00 3.54 H new ATOM 0 HH TYR A 67 9.741 -7.793 4.716 1.00 3.72 H new ATOM 991 N LEU A 68 3.753 -5.193 10.368 1.00 1.34 N ATOM 992 CA LEU A 68 3.501 -4.170 11.369 1.00 1.45 C ATOM 993 C LEU A 68 3.293 -4.837 12.730 1.00 2.09 C ATOM 994 O LEU A 68 4.082 -4.637 13.652 1.00 2.66 O ATOM 995 CB LEU A 68 2.340 -3.273 10.939 1.00 1.52 C ATOM 996 CG LEU A 68 2.587 -2.400 9.706 1.00 1.80 C ATOM 997 CD1 LEU A 68 1.268 -1.993 9.049 1.00 3.20 C ATOM 998 CD2 LEU A 68 3.452 -1.189 10.057 1.00 1.67 C ATOM 0 H LEU A 68 3.299 -5.031 9.469 1.00 1.34 H new ATOM 0 HA LEU A 68 4.363 -3.510 11.465 1.00 1.45 H new ATOM 0 HB2 LEU A 68 1.472 -3.904 10.745 1.00 1.52 H new ATOM 0 HB3 LEU A 68 2.081 -2.622 11.774 1.00 1.52 H new ATOM 0 HG LEU A 68 3.141 -2.989 8.975 1.00 1.80 H new ATOM 0 HD11 LEU A 68 1.472 -1.374 8.176 1.00 3.20 H new ATOM 0 HD12 LEU A 68 0.724 -2.886 8.741 1.00 3.20 H new ATOM 0 HD13 LEU A 68 0.666 -1.429 9.761 1.00 3.20 H new ATOM 0 HD21 LEU A 68 3.613 -0.585 9.164 1.00 1.67 H new ATOM 0 HD22 LEU A 68 2.948 -0.589 10.815 1.00 1.67 H new ATOM 0 HD23 LEU A 68 4.413 -1.528 10.443 1.00 1.67 H new ATOM 1010 N GLY A 69 2.223 -5.615 12.815 1.00 3.46 N ATOM 1011 CA GLY A 69 1.900 -6.311 14.048 1.00 4.44 C ATOM 1012 C GLY A 69 2.591 -7.676 14.104 1.00 4.28 C ATOM 1013 O GLY A 69 1.928 -8.712 14.060 1.00 4.98 O ATOM 0 H GLY A 69 1.569 -5.778 12.049 1.00 3.46 H new ATOM 0 HA2 GLY A 69 2.208 -5.708 14.902 1.00 4.44 H new ATOM 0 HA3 GLY A 69 0.821 -6.442 14.124 1.00 4.44 H new ATOM 1017 N ALA A 70 3.911 -7.632 14.201 1.00 3.61 N ATOM 1018 CA ALA A 70 4.697 -8.852 14.265 1.00 3.58 C ATOM 1019 C ALA A 70 6.115 -8.517 14.732 1.00 3.47 C ATOM 1020 O ALA A 70 6.604 -9.090 15.703 1.00 3.80 O ATOM 1021 CB ALA A 70 4.682 -9.541 12.898 1.00 3.47 C ATOM 0 H ALA A 70 4.456 -6.771 14.237 1.00 3.61 H new ATOM 0 HA ALA A 70 4.268 -9.547 14.987 1.00 3.58 H new ATOM 0 HB1 ALA A 70 5.272 -10.456 12.945 1.00 3.47 H new ATOM 0 HB2 ALA A 70 3.655 -9.784 12.624 1.00 3.47 H new ATOM 0 HB3 ALA A 70 5.108 -8.873 12.149 1.00 3.47 H new ATOM 1027 N GLU A 71 6.735 -7.589 14.017 1.00 3.28 N ATOM 1028 CA GLU A 71 8.087 -7.170 14.346 1.00 3.63 C ATOM 1029 C GLU A 71 8.093 -6.377 15.655 1.00 4.27 C ATOM 1030 O GLU A 71 9.087 -6.377 16.380 1.00 4.42 O ATOM 1031 CB GLU A 71 8.701 -6.354 13.207 1.00 3.69 C ATOM 1032 CG GLU A 71 7.693 -5.346 12.650 1.00 4.67 C ATOM 1033 CD GLU A 71 8.362 -4.000 12.367 1.00 5.38 C ATOM 1034 OE1 GLU A 71 8.533 -3.235 13.341 1.00 6.23 O ATOM 1035 OE2 GLU A 71 8.688 -3.766 11.184 1.00 5.71 O ATOM 0 H GLU A 71 6.326 -7.116 13.211 1.00 3.28 H new ATOM 0 HA GLU A 71 8.700 -8.061 14.481 1.00 3.63 H new ATOM 0 HB2 GLU A 71 9.585 -5.828 13.567 1.00 3.69 H new ATOM 0 HB3 GLU A 71 9.029 -7.023 12.411 1.00 3.69 H new ATOM 0 HG2 GLU A 71 7.252 -5.737 11.733 1.00 4.67 H new ATOM 0 HG3 GLU A 71 6.879 -5.209 13.362 1.00 4.67 H new ATOM 1042 N THR A 72 6.972 -5.721 15.917 1.00 5.23 N ATOM 1043 CA THR A 72 6.836 -4.926 17.126 1.00 6.30 C ATOM 1044 C THR A 72 6.534 -5.826 18.326 1.00 7.21 C ATOM 1045 O THR A 72 5.610 -5.556 19.090 1.00 8.41 O ATOM 1046 CB THR A 72 5.762 -3.865 16.875 1.00 7.03 C ATOM 1047 OG1 THR A 72 4.775 -4.546 16.104 1.00 7.63 O ATOM 1048 CG2 THR A 72 6.249 -2.745 15.953 1.00 6.70 C ATOM 0 H THR A 72 6.150 -5.724 15.313 1.00 5.23 H new ATOM 0 HA THR A 72 7.767 -4.415 17.371 1.00 6.30 H new ATOM 0 HB THR A 72 5.444 -3.439 17.826 1.00 7.03 H new ATOM 0 HG1 THR A 72 4.836 -4.260 15.169 1.00 7.63 H new ATOM 0 HG21 THR A 72 5.449 -2.019 15.808 1.00 6.70 H new ATOM 0 HG22 THR A 72 7.110 -2.251 16.404 1.00 6.70 H new ATOM 0 HG23 THR A 72 6.536 -3.166 14.989 1.00 6.70 H new ATOM 1056 N THR A 73 7.330 -6.876 18.451 1.00 6.97 N ATOM 1057 CA THR A 73 7.160 -7.818 19.545 1.00 8.13 C ATOM 1058 C THR A 73 8.494 -8.060 20.255 1.00 8.44 C ATOM 1059 O THR A 73 8.564 -8.022 21.482 1.00 9.64 O ATOM 1060 CB THR A 73 6.533 -9.093 18.977 1.00 8.20 C ATOM 1061 OG1 THR A 73 5.144 -8.787 18.885 1.00 9.66 O ATOM 1062 CG2 THR A 73 6.592 -10.263 19.962 1.00 8.97 C ATOM 0 H THR A 73 8.095 -7.096 17.813 1.00 6.97 H new ATOM 0 HA THR A 73 6.491 -7.421 20.308 1.00 8.13 H new ATOM 0 HB THR A 73 7.044 -9.368 18.054 1.00 8.20 H new ATOM 0 HG1 THR A 73 4.662 -9.560 18.524 1.00 9.66 H new ATOM 0 HG21 THR A 73 6.134 -11.143 19.510 1.00 8.97 H new ATOM 0 HG22 THR A 73 7.632 -10.480 20.207 1.00 8.97 H new ATOM 0 HG23 THR A 73 6.052 -10.000 20.872 1.00 8.97 H new ATOM 1070 N ARG A 74 9.518 -8.304 19.451 1.00 7.60 N ATOM 1071 CA ARG A 74 10.846 -8.551 19.986 1.00 8.25 C ATOM 1072 C ARG A 74 11.808 -7.443 19.555 1.00 7.97 C ATOM 1073 O ARG A 74 12.898 -7.310 20.110 1.00 8.77 O ATOM 1074 CB ARG A 74 11.389 -9.901 19.510 1.00 8.39 C ATOM 1075 CG ARG A 74 11.629 -9.894 18.000 1.00 7.51 C ATOM 1076 CD ARG A 74 10.506 -10.626 17.262 1.00 7.26 C ATOM 1077 NE ARG A 74 10.718 -12.089 17.342 1.00 8.36 N ATOM 1078 CZ ARG A 74 10.155 -12.976 16.510 1.00 9.02 C ATOM 1079 NH1 ARG A 74 9.342 -12.555 15.532 1.00 8.79 N ATOM 1080 NH2 ARG A 74 10.404 -14.284 16.656 1.00 10.19 N ATOM 0 H ARG A 74 9.455 -8.336 18.433 1.00 7.60 H new ATOM 0 HA ARG A 74 10.767 -8.565 21.073 1.00 8.25 H new ATOM 0 HB2 ARG A 74 12.321 -10.125 20.029 1.00 8.39 H new ATOM 0 HB3 ARG A 74 10.683 -10.691 19.766 1.00 8.39 H new ATOM 0 HG2 ARG A 74 11.693 -8.866 17.643 1.00 7.51 H new ATOM 0 HG3 ARG A 74 12.585 -10.369 17.778 1.00 7.51 H new ATOM 0 HD2 ARG A 74 9.542 -10.365 17.699 1.00 7.26 H new ATOM 0 HD3 ARG A 74 10.479 -10.311 16.219 1.00 7.26 H new ATOM 0 HE ARG A 74 11.331 -12.444 18.076 1.00 8.36 H new ATOM 0 HH11 ARG A 74 9.151 -11.559 15.421 1.00 8.79 H new ATOM 0 HH12 ARG A 74 8.914 -13.230 14.899 1.00 8.79 H new ATOM 0 HH21 ARG A 74 11.022 -14.605 17.401 1.00 10.19 H new ATOM 0 HH22 ARG A 74 9.975 -14.959 16.022 1.00 10.19 H new ATOM 1094 N SER A 75 11.371 -6.674 18.568 1.00 7.12 N ATOM 1095 CA SER A 75 12.179 -5.581 18.056 1.00 7.32 C ATOM 1096 C SER A 75 11.594 -4.241 18.508 1.00 7.72 C ATOM 1097 O SER A 75 12.037 -3.185 18.061 1.00 8.21 O ATOM 1098 CB SER A 75 12.271 -5.632 16.530 1.00 6.93 C ATOM 1099 OG SER A 75 13.615 -5.510 16.071 1.00 7.62 O ATOM 0 H SER A 75 10.467 -6.787 18.109 1.00 7.12 H new ATOM 0 HA SER A 75 13.187 -5.684 18.457 1.00 7.32 H new ATOM 0 HB2 SER A 75 11.850 -6.572 16.173 1.00 6.93 H new ATOM 0 HB3 SER A 75 11.668 -4.830 16.104 1.00 6.93 H new ATOM 0 HG SER A 75 13.631 -5.549 15.092 1.00 7.62 H new ATOM 1105 N MET A 76 10.608 -4.329 19.388 1.00 7.96 N ATOM 1106 CA MET A 76 9.958 -3.137 19.905 1.00 8.80 C ATOM 1107 C MET A 76 10.465 -2.802 21.310 1.00 10.09 C ATOM 1108 O MET A 76 10.594 -1.632 21.664 1.00 10.66 O ATOM 1109 CB MET A 76 8.445 -3.358 19.946 1.00 9.81 C ATOM 1110 CG MET A 76 7.705 -2.213 19.250 1.00 10.32 C ATOM 1111 SD MET A 76 7.684 -0.771 20.302 1.00 11.80 S ATOM 1112 CE MET A 76 6.237 -1.124 21.285 1.00 13.20 C ATOM 0 H MET A 76 10.243 -5.207 19.756 1.00 7.96 H new ATOM 0 HA MET A 76 10.194 -2.302 19.246 1.00 8.80 H new ATOM 0 HB2 MET A 76 8.199 -4.303 19.462 1.00 9.81 H new ATOM 0 HB3 MET A 76 8.113 -3.434 20.981 1.00 9.81 H new ATOM 0 HG2 MET A 76 8.192 -1.976 18.304 1.00 10.32 H new ATOM 0 HG3 MET A 76 6.685 -2.517 19.016 1.00 10.32 H new ATOM 0 HE1 MET A 76 6.077 -0.317 22.000 1.00 13.20 H new ATOM 0 HE2 MET A 76 5.367 -1.210 20.634 1.00 13.20 H new ATOM 0 HE3 MET A 76 6.382 -2.061 21.822 1.00 13.20 H new ATOM 1122 N GLY A 77 10.736 -3.851 22.072 1.00 10.85 N ATOM 1123 CA GLY A 77 11.225 -3.683 23.430 1.00 12.38 C ATOM 1124 C GLY A 77 12.752 -3.585 23.455 1.00 12.41 C ATOM 1125 O GLY A 77 13.386 -3.964 24.438 1.00 13.46 O ATOM 0 H GLY A 77 10.626 -4.821 21.775 1.00 10.85 H new ATOM 0 HA2 GLY A 77 10.792 -2.783 23.867 1.00 12.38 H new ATOM 0 HA3 GLY A 77 10.901 -4.524 24.044 1.00 12.38 H new ATOM 1129 N LEU A 78 13.298 -3.073 22.361 1.00 11.49 N ATOM 1130 CA LEU A 78 14.738 -2.919 22.246 1.00 11.63 C ATOM 1131 C LEU A 78 15.097 -1.435 22.333 1.00 12.40 C ATOM 1132 O LEU A 78 15.754 -1.007 23.281 1.00 13.63 O ATOM 1133 CB LEU A 78 15.249 -3.602 20.975 1.00 10.63 C ATOM 1134 CG LEU A 78 14.581 -4.929 20.611 1.00 10.70 C ATOM 1135 CD1 LEU A 78 15.424 -5.709 19.600 1.00 9.81 C ATOM 1136 CD2 LEU A 78 14.282 -5.754 21.865 1.00 11.98 C ATOM 0 H LEU A 78 12.769 -2.760 21.547 1.00 11.49 H new ATOM 0 HA LEU A 78 15.242 -3.418 23.074 1.00 11.63 H new ATOM 0 HB2 LEU A 78 15.122 -2.913 20.140 1.00 10.63 H new ATOM 0 HB3 LEU A 78 16.320 -3.775 21.085 1.00 10.63 H new ATOM 0 HG LEU A 78 13.626 -4.711 20.133 1.00 10.70 H new ATOM 0 HD11 LEU A 78 14.926 -6.648 19.359 1.00 9.81 H new ATOM 0 HD12 LEU A 78 15.543 -5.118 18.692 1.00 9.81 H new ATOM 0 HD13 LEU A 78 16.404 -5.918 20.028 1.00 9.81 H new ATOM 0 HD21 LEU A 78 13.807 -6.692 21.578 1.00 11.98 H new ATOM 0 HD22 LEU A 78 15.212 -5.964 22.393 1.00 11.98 H new ATOM 0 HD23 LEU A 78 13.613 -5.194 22.518 1.00 11.98 H new ATOM 1148 N ALA A 79 14.651 -0.691 21.333 1.00 11.99 N ATOM 1149 CA ALA A 79 14.917 0.737 21.285 1.00 13.21 C ATOM 1150 C ALA A 79 13.614 1.503 21.525 1.00 14.50 C ATOM 1151 O ALA A 79 13.526 2.313 22.446 1.00 16.14 O ATOM 1152 CB ALA A 79 15.563 1.092 19.944 1.00 12.68 C ATOM 0 H ALA A 79 14.107 -1.050 20.549 1.00 11.99 H new ATOM 0 HA ALA A 79 15.617 1.023 22.070 1.00 13.21 H new ATOM 0 HB1 ALA A 79 15.762 2.163 19.908 1.00 12.68 H new ATOM 0 HB2 ALA A 79 16.499 0.545 19.835 1.00 12.68 H new ATOM 0 HB3 ALA A 79 14.888 0.821 19.132 1.00 12.68 H new ATOM 1158 N TYR A 80 12.634 1.219 20.679 1.00 13.88 N ATOM 1159 CA TYR A 80 11.340 1.870 20.788 1.00 15.15 C ATOM 1160 C TYR A 80 10.285 0.907 21.336 1.00 16.03 C ATOM 1161 O TYR A 80 9.261 1.338 21.863 1.00 17.44 O ATOM 1162 CB TYR A 80 10.952 2.277 19.364 1.00 14.45 C ATOM 1163 CG TYR A 80 11.163 1.176 18.324 1.00 13.64 C ATOM 1164 CD1 TYR A 80 12.381 1.051 17.688 1.00 13.33 C ATOM 1165 CD2 TYR A 80 10.134 0.306 18.021 1.00 13.72 C ATOM 1166 CE1 TYR A 80 12.580 0.015 16.708 1.00 13.06 C ATOM 1167 CE2 TYR A 80 10.333 -0.730 17.042 1.00 13.50 C ATOM 1168 CZ TYR A 80 11.545 -0.825 16.433 1.00 13.17 C ATOM 1169 OH TYR A 80 11.733 -1.804 15.507 1.00 13.44 O ATOM 0 H TYR A 80 12.711 0.547 19.916 1.00 13.88 H new ATOM 0 HA TYR A 80 11.395 2.721 21.466 1.00 15.15 H new ATOM 0 HB2 TYR A 80 9.904 2.575 19.355 1.00 14.45 H new ATOM 0 HB3 TYR A 80 11.535 3.152 19.075 1.00 14.45 H new ATOM 0 HD1 TYR A 80 13.186 1.731 17.925 1.00 13.33 H new ATOM 0 HD2 TYR A 80 9.180 0.403 18.519 1.00 13.72 H new ATOM 0 HE1 TYR A 80 13.528 -0.093 16.203 1.00 13.06 H new ATOM 0 HE2 TYR A 80 9.537 -1.417 16.796 1.00 13.50 H new ATOM 0 HH TYR A 80 11.910 -2.654 15.961 1.00 13.44 H new TER 1179 TYR A 80 HETATM 1180 FE1 SF4 A 81 -6.435 0.960 -2.050 1.00 0.61 FE HETATM 1181 FE2 SF4 A 81 -7.889 2.003 -0.113 1.00 0.97 FE HETATM 1182 FE3 SF4 A 81 -5.070 1.572 0.234 1.00 0.80 FE HETATM 1183 FE4 SF4 A 81 -7.055 -0.481 0.241 1.00 0.90 FE HETATM 1184 S1 SF4 A 81 -6.904 1.161 1.728 1.00 1.07 S HETATM 1185 S2 SF4 A 81 -5.077 -0.342 -0.891 1.00 0.79 S HETATM 1186 S3 SF4 A 81 -8.485 0.361 -1.444 1.00 0.90 S HETATM 1187 S4 SF4 A 81 -6.278 3.172 -1.100 1.00 0.84 S HETATM 1188 FE1 SF4 A 82 6.905 3.060 6.145 1.00 0.59 FE HETATM 1189 FE2 SF4 A 82 5.656 4.865 7.628 1.00 0.82 FE HETATM 1190 FE3 SF4 A 82 4.240 2.641 7.060 1.00 0.71 FE HETATM 1191 FE4 SF4 A 82 4.789 4.470 4.978 1.00 0.94 FE HETATM 1192 S1 SF4 A 82 3.489 4.805 6.747 1.00 0.97 S HETATM 1193 S2 SF4 A 82 4.994 2.102 5.043 1.00 0.91 S HETATM 1194 S3 SF4 A 82 6.803 5.196 5.544 1.00 0.99 S HETATM 1195 S4 SF4 A 82 6.286 2.826 8.239 1.00 0.65 S