USER MOD reduce.3.24.130724 H: found=0, std=0, add=492, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 485 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 9 THR OG1 : rot -50:sc= -1.96! USER MOD Set 1.2: A 57 CYS SG : rot -176:sc= -0.688 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 TYR OH : rot 30:sc= 0 USER MOD Single : A 10 CYS SG : rot 180:sc= -0.0276 USER MOD Single : A 13 CYS SG : rot 180:sc= -2.04 USER MOD Single : A 14 THR OG1 : rot 180:sc=-0.000776 USER MOD Single : A 15 GLN : amide:sc= -0.324 K(o=-0.32,f=-1.2) USER MOD Single : A 16 CYS SG : rot -98:sc= -7.42! USER MOD Single : A 20 CYS SG : rot 94:sc= -2.55! 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= -0.6 K(o=-0.6,f=-1.9) USER MOD Single : A 40 SER OG : rot 127:sc= -0.304 USER MOD Single : A 41 SER OG : rot 162:sc= -2.1 USER MOD Single : A 44 THR OG1 : rot 103:sc= -1.11 USER MOD Single : A 47 CYS SG : rot 180:sc= -0.069 USER MOD Single : A 50 CYS SG : rot -110:sc= -6.92! USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 CYS SG : rot -64:sc= 0.348 USER MOD Single : A 55 THR OG1 : rot -170:sc= -0.424 USER MOD Single : A 59 THR OG1 : rot -13:sc= 1.23! USER MOD Single : A 63 SER OG : rot 180:sc= 0 USER MOD Single : A 67 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 29 N SER A 3 -0.146 -5.480 9.652 1.00 2.11 N ATOM 30 CA SER A 3 0.760 -5.852 8.580 1.00 1.79 C ATOM 31 C SER A 3 0.812 -4.740 7.529 1.00 1.70 C ATOM 32 O SER A 3 -0.062 -3.875 7.492 1.00 2.10 O ATOM 33 CB SER A 3 0.339 -7.173 7.934 1.00 2.00 C ATOM 34 OG SER A 3 -0.709 -6.993 6.985 1.00 2.56 O ATOM 0 HA SER A 3 1.754 -5.989 9.006 1.00 1.79 H new ATOM 0 HB2 SER A 3 1.200 -7.627 7.442 1.00 2.00 H new ATOM 0 HB3 SER A 3 0.012 -7.867 8.708 1.00 2.00 H new ATOM 0 HG SER A 3 -0.948 -7.859 6.594 1.00 2.56 H new ATOM 40 N VAL A 4 1.844 -4.800 6.700 1.00 1.63 N ATOM 41 CA VAL A 4 2.020 -3.810 5.652 1.00 1.71 C ATOM 42 C VAL A 4 2.890 -4.399 4.540 1.00 1.73 C ATOM 43 O VAL A 4 3.798 -3.737 4.040 1.00 2.45 O ATOM 44 CB VAL A 4 2.596 -2.520 6.241 1.00 2.11 C ATOM 45 CG1 VAL A 4 4.020 -2.741 6.755 1.00 3.25 C ATOM 46 CG2 VAL A 4 2.550 -1.382 5.220 1.00 2.03 C ATOM 0 H VAL A 4 2.567 -5.519 6.733 1.00 1.63 H new ATOM 0 HA VAL A 4 1.059 -3.549 5.209 1.00 1.71 H new ATOM 0 HB VAL A 4 1.975 -2.232 7.089 1.00 2.11 H new ATOM 0 HG11 VAL A 4 4.406 -1.809 7.168 1.00 3.25 H new ATOM 0 HG12 VAL A 4 4.012 -3.507 7.531 1.00 3.25 H new ATOM 0 HG13 VAL A 4 4.658 -3.065 5.932 1.00 3.25 H new ATOM 0 HG21 VAL A 4 2.965 -0.477 5.664 1.00 2.03 H new ATOM 0 HG22 VAL A 4 3.135 -1.657 4.342 1.00 2.03 H new ATOM 0 HG23 VAL A 4 1.517 -1.200 4.925 1.00 2.03 H new ATOM 56 N LYS A 5 2.581 -5.638 4.185 1.00 1.37 N ATOM 57 CA LYS A 5 3.324 -6.324 3.142 1.00 1.39 C ATOM 58 C LYS A 5 2.895 -5.782 1.776 1.00 1.39 C ATOM 59 O LYS A 5 1.777 -5.294 1.621 1.00 1.57 O ATOM 60 CB LYS A 5 3.165 -7.840 3.279 1.00 1.48 C ATOM 61 CG LYS A 5 3.958 -8.574 2.196 1.00 1.69 C ATOM 62 CD LYS A 5 5.463 -8.439 2.430 1.00 1.95 C ATOM 63 CE LYS A 5 6.213 -9.665 1.906 1.00 2.33 C ATOM 64 NZ LYS A 5 7.142 -9.281 0.821 1.00 2.82 N ATOM 0 H LYS A 5 1.827 -6.184 4.601 1.00 1.37 H new ATOM 0 HA LYS A 5 4.391 -6.128 3.243 1.00 1.39 H new ATOM 0 HB2 LYS A 5 3.507 -8.158 4.264 1.00 1.48 H new ATOM 0 HB3 LYS A 5 2.111 -8.107 3.207 1.00 1.48 H new ATOM 0 HG2 LYS A 5 3.681 -9.628 2.189 1.00 1.69 H new ATOM 0 HG3 LYS A 5 3.701 -8.171 1.216 1.00 1.69 H new ATOM 0 HD2 LYS A 5 5.833 -7.542 1.933 1.00 1.95 H new ATOM 0 HD3 LYS A 5 5.659 -8.316 3.495 1.00 1.95 H new ATOM 0 HE2 LYS A 5 6.768 -10.134 2.719 1.00 2.33 H new ATOM 0 HE3 LYS A 5 5.501 -10.404 1.538 1.00 2.33 H new ATOM 0 HZ1 LYS A 5 7.642 -10.125 0.477 1.00 2.82 H new ATOM 0 HZ2 LYS A 5 6.605 -8.855 0.039 1.00 2.82 H new ATOM 0 HZ3 LYS A 5 7.833 -8.593 1.183 1.00 2.82 H new ATOM 78 N ILE A 6 3.808 -5.887 0.821 1.00 1.44 N ATOM 79 CA ILE A 6 3.538 -5.415 -0.526 1.00 1.51 C ATOM 80 C ILE A 6 2.586 -6.388 -1.223 1.00 1.33 C ATOM 81 O ILE A 6 2.820 -7.595 -1.227 1.00 1.96 O ATOM 82 CB ILE A 6 4.846 -5.184 -1.285 1.00 1.82 C ATOM 83 CG1 ILE A 6 5.902 -4.549 -0.378 1.00 2.22 C ATOM 84 CG2 ILE A 6 4.608 -4.361 -2.552 1.00 2.21 C ATOM 85 CD1 ILE A 6 5.330 -3.343 0.369 1.00 2.66 C ATOM 0 H ILE A 6 4.735 -6.292 0.954 1.00 1.44 H new ATOM 0 HA ILE A 6 3.038 -4.447 -0.497 1.00 1.51 H new ATOM 0 HB ILE A 6 5.233 -6.153 -1.600 1.00 1.82 H new ATOM 0 HG12 ILE A 6 6.263 -5.287 0.338 1.00 2.22 H new ATOM 0 HG13 ILE A 6 6.760 -4.238 -0.975 1.00 2.22 H new ATOM 0 HG21 ILE A 6 5.554 -4.212 -3.072 1.00 2.21 H new ATOM 0 HG22 ILE A 6 3.915 -4.891 -3.205 1.00 2.21 H new ATOM 0 HG23 ILE A 6 4.185 -3.393 -2.283 1.00 2.21 H new ATOM 0 HD11 ILE A 6 6.101 -2.911 1.006 1.00 2.66 H new ATOM 0 HD12 ILE A 6 4.993 -2.596 -0.350 1.00 2.66 H new ATOM 0 HD13 ILE A 6 4.488 -3.662 0.984 1.00 2.66 H new ATOM 97 N TYR A 7 1.531 -5.826 -1.796 1.00 0.81 N ATOM 98 CA TYR A 7 0.542 -6.629 -2.494 1.00 0.68 C ATOM 99 C TYR A 7 -0.422 -5.745 -3.286 1.00 0.62 C ATOM 100 O TYR A 7 -0.387 -4.521 -3.169 1.00 0.68 O ATOM 101 CB TYR A 7 -0.241 -7.372 -1.408 1.00 0.64 C ATOM 102 CG TYR A 7 0.427 -8.664 -0.934 1.00 0.87 C ATOM 103 CD1 TYR A 7 0.826 -9.613 -1.853 1.00 2.27 C ATOM 104 CD2 TYR A 7 0.630 -8.881 0.414 1.00 1.64 C ATOM 105 CE1 TYR A 7 1.455 -10.829 -1.406 1.00 2.57 C ATOM 106 CE2 TYR A 7 1.259 -10.096 0.861 1.00 1.72 C ATOM 107 CZ TYR A 7 1.641 -11.010 -0.071 1.00 1.55 C ATOM 108 OH TYR A 7 2.234 -12.159 0.351 1.00 1.93 O ATOM 0 H TYR A 7 1.340 -4.824 -1.791 1.00 0.81 H new ATOM 0 HA TYR A 7 1.025 -7.306 -3.198 1.00 0.68 H new ATOM 0 HB2 TYR A 7 -0.375 -6.709 -0.553 1.00 0.64 H new ATOM 0 HB3 TYR A 7 -1.235 -7.607 -1.788 1.00 0.64 H new ATOM 0 HD1 TYR A 7 0.667 -9.444 -2.908 1.00 2.27 H new ATOM 0 HD2 TYR A 7 0.317 -8.139 1.133 1.00 1.64 H new ATOM 0 HE1 TYR A 7 1.772 -11.580 -2.115 1.00 2.57 H new ATOM 0 HE2 TYR A 7 1.424 -10.278 1.913 1.00 1.72 H new ATOM 0 HH TYR A 7 2.855 -12.479 -0.337 1.00 1.93 H new ATOM 118 N ASP A 8 -1.261 -6.399 -4.076 1.00 0.56 N ATOM 119 CA ASP A 8 -2.234 -5.687 -4.888 1.00 0.54 C ATOM 120 C ASP A 8 -3.504 -5.453 -4.067 1.00 0.59 C ATOM 121 O ASP A 8 -4.613 -5.636 -4.568 1.00 0.67 O ATOM 122 CB ASP A 8 -2.616 -6.498 -6.128 1.00 0.55 C ATOM 123 CG ASP A 8 -2.979 -7.960 -5.858 1.00 0.88 C ATOM 124 OD1 ASP A 8 -4.167 -8.204 -5.558 1.00 1.56 O ATOM 125 OD2 ASP A 8 -2.059 -8.801 -5.958 1.00 2.20 O ATOM 0 H ASP A 8 -1.287 -7.414 -4.171 1.00 0.56 H new ATOM 0 HA ASP A 8 -1.787 -4.742 -5.198 1.00 0.54 H new ATOM 0 HB2 ASP A 8 -3.462 -6.013 -6.614 1.00 0.55 H new ATOM 0 HB3 ASP A 8 -1.785 -6.470 -6.832 1.00 0.55 H new ATOM 130 N THR A 9 -3.299 -5.053 -2.821 1.00 0.66 N ATOM 131 CA THR A 9 -4.413 -4.792 -1.926 1.00 0.74 C ATOM 132 C THR A 9 -4.882 -3.343 -2.065 1.00 0.63 C ATOM 133 O THR A 9 -4.332 -2.445 -1.428 1.00 0.67 O ATOM 134 CB THR A 9 -3.975 -5.156 -0.505 1.00 0.91 C ATOM 135 OG1 THR A 9 -5.097 -4.812 0.303 1.00 0.98 O ATOM 136 CG2 THR A 9 -2.853 -4.252 0.010 1.00 0.96 C ATOM 0 H THR A 9 -2.378 -4.903 -2.410 1.00 0.66 H new ATOM 0 HA THR A 9 -5.277 -5.405 -2.182 1.00 0.74 H new ATOM 0 HB THR A 9 -3.645 -6.194 -0.481 1.00 0.91 H new ATOM 0 HG1 THR A 9 -5.384 -3.899 0.092 1.00 0.98 H new ATOM 0 HG21 THR A 9 -2.579 -4.552 1.022 1.00 0.96 H new ATOM 0 HG22 THR A 9 -1.985 -4.342 -0.643 1.00 0.96 H new ATOM 0 HG23 THR A 9 -3.195 -3.217 0.019 1.00 0.96 H new ATOM 144 N CYS A 10 -5.892 -3.158 -2.902 1.00 0.56 N ATOM 145 CA CYS A 10 -6.441 -1.832 -3.133 1.00 0.47 C ATOM 146 C CYS A 10 -7.845 -1.989 -3.718 1.00 0.53 C ATOM 147 O CYS A 10 -8.210 -3.066 -4.188 1.00 0.91 O ATOM 148 CB CYS A 10 -5.535 -0.995 -4.038 1.00 0.37 C ATOM 149 SG CYS A 10 -5.811 0.811 -3.941 1.00 0.35 S ATOM 0 H CYS A 10 -6.345 -3.905 -3.429 1.00 0.56 H new ATOM 0 HA CYS A 10 -6.501 -1.290 -2.189 1.00 0.47 H new ATOM 0 HB2 CYS A 10 -4.496 -1.204 -3.782 1.00 0.37 H new ATOM 0 HB3 CYS A 10 -5.680 -1.316 -5.070 1.00 0.37 H new ATOM 0 HG CYS A 10 -4.990 1.419 -4.745 1.00 0.35 H new ATOM 154 N ILE A 11 -8.597 -0.898 -3.670 1.00 0.71 N ATOM 155 CA ILE A 11 -9.953 -0.900 -4.191 1.00 0.78 C ATOM 156 C ILE A 11 -10.307 0.503 -4.686 1.00 0.72 C ATOM 157 O ILE A 11 -10.865 0.660 -5.771 1.00 1.08 O ATOM 158 CB ILE A 11 -10.926 -1.447 -3.144 1.00 0.83 C ATOM 159 CG1 ILE A 11 -10.955 -0.554 -1.902 1.00 0.87 C ATOM 160 CG2 ILE A 11 -10.600 -2.901 -2.798 1.00 1.06 C ATOM 161 CD1 ILE A 11 -12.028 0.529 -2.030 1.00 1.26 C ATOM 0 H ILE A 11 -8.292 -0.007 -3.278 1.00 0.71 H new ATOM 0 HA ILE A 11 -10.032 -1.569 -5.048 1.00 0.78 H new ATOM 0 HB ILE A 11 -11.929 -1.436 -3.571 1.00 0.83 H new ATOM 0 HG12 ILE A 11 -11.150 -1.161 -1.018 1.00 0.87 H new ATOM 0 HG13 ILE A 11 -9.979 -0.089 -1.761 1.00 0.87 H new ATOM 0 HG21 ILE A 11 -11.307 -3.265 -2.052 1.00 1.06 H new ATOM 0 HG22 ILE A 11 -10.673 -3.514 -3.696 1.00 1.06 H new ATOM 0 HG23 ILE A 11 -9.588 -2.962 -2.399 1.00 1.06 H new ATOM 0 HD11 ILE A 11 -12.027 1.150 -1.134 1.00 1.26 H new ATOM 0 HD12 ILE A 11 -11.817 1.149 -2.901 1.00 1.26 H new ATOM 0 HD13 ILE A 11 -13.005 0.061 -2.146 1.00 1.26 H new ATOM 173 N GLY A 12 -9.968 1.489 -3.868 1.00 0.68 N ATOM 174 CA GLY A 12 -10.243 2.873 -4.210 1.00 0.89 C ATOM 175 C GLY A 12 -10.654 3.673 -2.971 1.00 1.03 C ATOM 176 O GLY A 12 -11.589 4.470 -3.025 1.00 1.43 O ATOM 0 H GLY A 12 -9.505 1.356 -2.969 1.00 0.68 H new ATOM 0 HA2 GLY A 12 -9.358 3.323 -4.661 1.00 0.89 H new ATOM 0 HA3 GLY A 12 -11.037 2.916 -4.955 1.00 0.89 H new ATOM 180 N CYS A 13 -9.935 3.431 -1.885 1.00 0.90 N ATOM 181 CA CYS A 13 -10.213 4.118 -0.635 1.00 1.08 C ATOM 182 C CYS A 13 -9.102 5.141 -0.391 1.00 1.29 C ATOM 183 O CYS A 13 -8.195 5.283 -1.209 1.00 1.50 O ATOM 184 CB CYS A 13 -10.353 3.137 0.531 1.00 0.97 C ATOM 185 SG CYS A 13 -8.874 3.002 1.600 1.00 0.85 S ATOM 0 H CYS A 13 -9.160 2.769 -1.845 1.00 0.90 H new ATOM 0 HA CYS A 13 -11.170 4.634 -0.706 1.00 1.08 H new ATOM 0 HB2 CYS A 13 -11.201 3.442 1.144 1.00 0.97 H new ATOM 0 HB3 CYS A 13 -10.587 2.150 0.131 1.00 0.97 H new ATOM 0 HG CYS A 13 -9.104 2.148 2.553 1.00 0.85 H new ATOM 190 N THR A 14 -9.209 5.826 0.737 1.00 1.59 N ATOM 191 CA THR A 14 -8.225 6.832 1.099 1.00 1.83 C ATOM 192 C THR A 14 -7.521 6.444 2.400 1.00 1.62 C ATOM 193 O THR A 14 -7.892 6.914 3.475 1.00 2.53 O ATOM 194 CB THR A 14 -8.935 8.184 1.171 1.00 2.55 C ATOM 195 OG1 THR A 14 -7.954 9.063 1.717 1.00 2.58 O ATOM 196 CG2 THR A 14 -10.063 8.199 2.205 1.00 4.09 C ATOM 0 H THR A 14 -9.963 5.704 1.413 1.00 1.59 H new ATOM 0 HA THR A 14 -7.437 6.903 0.349 1.00 1.83 H new ATOM 0 HB THR A 14 -9.338 8.434 0.190 1.00 2.55 H new ATOM 0 HG1 THR A 14 -8.330 9.964 1.797 1.00 2.58 H new ATOM 0 HG21 THR A 14 -10.534 9.182 2.216 1.00 4.09 H new ATOM 0 HG22 THR A 14 -10.805 7.444 1.945 1.00 4.09 H new ATOM 0 HG23 THR A 14 -9.655 7.982 3.192 1.00 4.09 H new ATOM 204 N GLN A 15 -6.516 5.590 2.262 1.00 0.74 N ATOM 205 CA GLN A 15 -5.758 5.134 3.413 1.00 0.75 C ATOM 206 C GLN A 15 -4.572 4.279 2.963 1.00 0.88 C ATOM 207 O GLN A 15 -4.680 3.521 1.999 1.00 2.17 O ATOM 208 CB GLN A 15 -6.650 4.364 4.389 1.00 0.83 C ATOM 209 CG GLN A 15 -6.541 2.856 4.159 1.00 0.72 C ATOM 210 CD GLN A 15 -7.405 2.084 5.158 1.00 0.95 C ATOM 211 OE1 GLN A 15 -8.294 2.625 5.796 1.00 1.24 O ATOM 212 NE2 GLN A 15 -7.095 0.795 5.259 1.00 0.92 N ATOM 0 H GLN A 15 -6.210 5.203 1.369 1.00 0.74 H new ATOM 0 HA GLN A 15 -5.373 6.008 3.938 1.00 0.75 H new ATOM 0 HB2 GLN A 15 -6.363 4.601 5.414 1.00 0.83 H new ATOM 0 HB3 GLN A 15 -7.686 4.680 4.267 1.00 0.83 H new ATOM 0 HG2 GLN A 15 -6.853 2.616 3.142 1.00 0.72 H new ATOM 0 HG3 GLN A 15 -5.501 2.544 4.256 1.00 0.72 H new ATOM 0 HE21 GLN A 15 -6.339 0.407 4.695 1.00 0.92 H new ATOM 0 HE22 GLN A 15 -7.613 0.195 5.900 1.00 0.92 H new ATOM 221 N CYS A 16 -3.468 4.427 3.681 1.00 0.85 N ATOM 222 CA CYS A 16 -2.265 3.677 3.367 1.00 0.63 C ATOM 223 C CYS A 16 -1.461 4.468 2.332 1.00 0.57 C ATOM 224 O CYS A 16 -0.257 4.659 2.491 1.00 0.73 O ATOM 225 CB CYS A 16 -2.590 2.264 2.877 1.00 0.49 C ATOM 226 SG CYS A 16 -2.544 2.051 1.060 1.00 0.50 S ATOM 0 H CYS A 16 -3.382 5.056 4.480 1.00 0.85 H new ATOM 0 HA CYS A 16 -1.668 3.550 4.270 1.00 0.63 H new ATOM 0 HB2 CYS A 16 -1.884 1.567 3.328 1.00 0.49 H new ATOM 0 HB3 CYS A 16 -3.582 1.990 3.236 1.00 0.49 H new ATOM 0 HG CYS A 16 -3.750 2.137 0.582 1.00 0.50 H new ATOM 231 N VAL A 17 -2.162 4.906 1.297 1.00 0.74 N ATOM 232 CA VAL A 17 -1.529 5.673 0.237 1.00 0.80 C ATOM 233 C VAL A 17 -1.421 7.138 0.666 1.00 0.82 C ATOM 234 O VAL A 17 -0.799 7.946 -0.021 1.00 0.97 O ATOM 235 CB VAL A 17 -2.298 5.490 -1.073 1.00 0.85 C ATOM 236 CG1 VAL A 17 -1.483 5.997 -2.264 1.00 1.02 C ATOM 237 CG2 VAL A 17 -2.707 4.029 -1.269 1.00 1.14 C ATOM 0 H VAL A 17 -3.161 4.745 1.169 1.00 0.74 H new ATOM 0 HA VAL A 17 -0.517 5.311 0.058 1.00 0.80 H new ATOM 0 HB VAL A 17 -3.208 6.087 -1.013 1.00 0.85 H new ATOM 0 HG11 VAL A 17 -2.053 5.855 -3.182 1.00 1.02 H new ATOM 0 HG12 VAL A 17 -1.266 7.057 -2.132 1.00 1.02 H new ATOM 0 HG13 VAL A 17 -0.548 5.441 -2.328 1.00 1.02 H new ATOM 0 HG21 VAL A 17 -3.252 3.926 -2.207 1.00 1.14 H new ATOM 0 HG22 VAL A 17 -1.816 3.402 -1.297 1.00 1.14 H new ATOM 0 HG23 VAL A 17 -3.345 3.716 -0.443 1.00 1.14 H new ATOM 247 N ARG A 18 -2.035 7.434 1.803 1.00 0.80 N ATOM 248 CA ARG A 18 -2.015 8.787 2.333 1.00 0.84 C ATOM 249 C ARG A 18 -1.317 8.815 3.694 1.00 0.79 C ATOM 250 O ARG A 18 -0.533 9.719 3.975 1.00 0.77 O ATOM 251 CB ARG A 18 -3.434 9.340 2.484 1.00 1.00 C ATOM 252 CG ARG A 18 -3.627 10.595 1.632 1.00 1.02 C ATOM 253 CD ARG A 18 -4.243 10.248 0.275 1.00 1.10 C ATOM 254 NE ARG A 18 -3.912 11.297 -0.715 1.00 1.36 N ATOM 255 CZ ARG A 18 -2.763 11.345 -1.403 1.00 1.66 C ATOM 256 NH1 ARG A 18 -1.829 10.403 -1.214 1.00 3.42 N ATOM 257 NH2 ARG A 18 -2.548 12.333 -2.282 1.00 1.62 N ATOM 0 H ARG A 18 -2.549 6.761 2.371 1.00 0.80 H new ATOM 0 HA ARG A 18 -1.467 9.411 1.627 1.00 0.84 H new ATOM 0 HB2 ARG A 18 -4.157 8.580 2.188 1.00 1.00 H new ATOM 0 HB3 ARG A 18 -3.628 9.574 3.531 1.00 1.00 H new ATOM 0 HG2 ARG A 18 -4.271 11.300 2.158 1.00 1.02 H new ATOM 0 HG3 ARG A 18 -2.667 11.089 1.484 1.00 1.02 H new ATOM 0 HD2 ARG A 18 -3.869 9.283 -0.067 1.00 1.10 H new ATOM 0 HD3 ARG A 18 -5.325 10.155 0.371 1.00 1.10 H new ATOM 0 HE ARG A 18 -4.602 12.029 -0.884 1.00 1.36 H new ATOM 0 HH11 ARG A 18 -1.993 9.649 -0.546 1.00 3.42 H new ATOM 0 HH12 ARG A 18 -0.954 10.440 -1.738 1.00 3.42 H new ATOM 0 HH21 ARG A 18 -3.259 13.049 -2.428 1.00 1.62 H new ATOM 0 HH22 ARG A 18 -1.673 12.369 -2.805 1.00 1.62 H new ATOM 271 N ALA A 19 -1.627 7.810 4.502 1.00 0.88 N ATOM 272 CA ALA A 19 -1.039 7.707 5.826 1.00 0.93 C ATOM 273 C ALA A 19 0.418 7.257 5.700 1.00 0.97 C ATOM 274 O ALA A 19 0.724 6.079 5.877 1.00 2.02 O ATOM 275 CB ALA A 19 -1.873 6.753 6.682 1.00 1.06 C ATOM 0 H ALA A 19 -2.277 7.061 4.264 1.00 0.88 H new ATOM 0 HA ALA A 19 -1.041 8.677 6.323 1.00 0.93 H new ATOM 0 HB1 ALA A 19 -1.432 6.676 7.676 1.00 1.06 H new ATOM 0 HB2 ALA A 19 -2.891 7.134 6.766 1.00 1.06 H new ATOM 0 HB3 ALA A 19 -1.892 5.768 6.216 1.00 1.06 H new ATOM 281 N CYS A 20 1.276 8.218 5.394 1.00 0.80 N ATOM 282 CA CYS A 20 2.694 7.934 5.242 1.00 0.70 C ATOM 283 C CYS A 20 3.429 9.259 5.038 1.00 0.81 C ATOM 284 O CYS A 20 3.169 9.977 4.073 1.00 1.01 O ATOM 285 CB CYS A 20 2.955 6.955 4.095 1.00 0.58 C ATOM 286 SG CYS A 20 4.722 6.645 3.739 1.00 0.62 S ATOM 0 H CYS A 20 1.018 9.194 5.247 1.00 0.80 H new ATOM 0 HA CYS A 20 3.068 7.446 6.142 1.00 0.70 H new ATOM 0 HB2 CYS A 20 2.474 6.005 4.330 1.00 0.58 H new ATOM 0 HB3 CYS A 20 2.479 7.339 3.193 1.00 0.58 H new ATOM 0 HG CYS A 20 5.116 5.589 4.386 1.00 0.62 H new ATOM 291 N PRO A 21 4.359 9.554 5.987 1.00 0.79 N ATOM 292 CA PRO A 21 5.134 10.781 5.921 1.00 0.95 C ATOM 293 C PRO A 21 6.215 10.688 4.842 1.00 0.96 C ATOM 294 O PRO A 21 6.210 11.461 3.885 1.00 1.38 O ATOM 295 CB PRO A 21 5.704 10.962 7.318 1.00 1.07 C ATOM 296 CG PRO A 21 5.612 9.599 7.985 1.00 1.01 C ATOM 297 CD PRO A 21 4.693 8.729 7.144 1.00 0.80 C ATOM 0 HA PRO A 21 4.532 11.644 5.636 1.00 0.95 H new ATOM 0 HB2 PRO A 21 6.737 11.308 7.277 1.00 1.07 H new ATOM 0 HB3 PRO A 21 5.140 11.709 7.876 1.00 1.07 H new ATOM 0 HG2 PRO A 21 6.600 9.145 8.064 1.00 1.01 H new ATOM 0 HG3 PRO A 21 5.224 9.696 8.999 1.00 1.01 H new ATOM 0 HD2 PRO A 21 5.188 7.806 6.843 1.00 0.80 H new ATOM 0 HD3 PRO A 21 3.799 8.445 7.699 1.00 0.80 H new ATOM 305 N LEU A 22 7.116 9.736 5.032 1.00 0.80 N ATOM 306 CA LEU A 22 8.201 9.532 4.087 1.00 0.88 C ATOM 307 C LEU A 22 7.620 9.329 2.687 1.00 0.93 C ATOM 308 O LEU A 22 8.320 9.502 1.689 1.00 1.48 O ATOM 309 CB LEU A 22 9.107 8.390 4.549 1.00 0.92 C ATOM 310 CG LEU A 22 9.761 8.565 5.922 1.00 0.88 C ATOM 311 CD1 LEU A 22 9.503 7.347 6.811 1.00 1.25 C ATOM 312 CD2 LEU A 22 11.253 8.868 5.783 1.00 1.58 C ATOM 0 H LEU A 22 7.117 9.097 5.827 1.00 0.80 H new ATOM 0 HA LEU A 22 8.839 10.415 4.043 1.00 0.88 H new ATOM 0 HB2 LEU A 22 8.521 7.471 4.562 1.00 0.92 H new ATOM 0 HB3 LEU A 22 9.895 8.255 3.808 1.00 0.92 H new ATOM 0 HG LEU A 22 9.303 9.424 6.412 1.00 0.88 H new ATOM 0 HD11 LEU A 22 9.978 7.497 7.780 1.00 1.25 H new ATOM 0 HD12 LEU A 22 8.429 7.218 6.949 1.00 1.25 H new ATOM 0 HD13 LEU A 22 9.917 6.457 6.338 1.00 1.25 H new ATOM 0 HD21 LEU A 22 11.694 8.988 6.773 1.00 1.58 H new ATOM 0 HD22 LEU A 22 11.745 8.045 5.264 1.00 1.58 H new ATOM 0 HD23 LEU A 22 11.386 9.787 5.213 1.00 1.58 H new ATOM 324 N ASP A 23 6.347 8.964 2.656 1.00 1.24 N ATOM 325 CA ASP A 23 5.665 8.736 1.394 1.00 1.46 C ATOM 326 C ASP A 23 6.365 7.605 0.638 1.00 1.24 C ATOM 327 O ASP A 23 7.250 7.855 -0.179 1.00 1.65 O ATOM 328 CB ASP A 23 5.700 9.987 0.513 1.00 2.18 C ATOM 329 CG ASP A 23 4.335 10.618 0.233 1.00 3.40 C ATOM 330 OD1 ASP A 23 3.328 9.999 0.640 1.00 4.40 O ATOM 331 OD2 ASP A 23 4.329 11.706 -0.383 1.00 3.85 O ATOM 0 H ASP A 23 5.770 8.821 3.485 1.00 1.24 H new ATOM 0 HA ASP A 23 4.629 8.479 1.613 1.00 1.46 H new ATOM 0 HB2 ASP A 23 6.337 10.732 0.990 1.00 2.18 H new ATOM 0 HB3 ASP A 23 6.167 9.731 -0.438 1.00 2.18 H new ATOM 336 N VAL A 24 5.944 6.385 0.937 1.00 0.86 N ATOM 337 CA VAL A 24 6.519 5.216 0.295 1.00 0.99 C ATOM 338 C VAL A 24 5.480 4.584 -0.632 1.00 1.01 C ATOM 339 O VAL A 24 5.746 4.369 -1.813 1.00 1.74 O ATOM 340 CB VAL A 24 7.045 4.244 1.354 1.00 1.05 C ATOM 341 CG1 VAL A 24 8.065 4.928 2.267 1.00 2.80 C ATOM 342 CG2 VAL A 24 5.896 3.644 2.166 1.00 2.47 C ATOM 0 H VAL A 24 5.211 6.181 1.616 1.00 0.86 H new ATOM 0 HA VAL A 24 7.373 5.500 -0.321 1.00 0.99 H new ATOM 0 HB VAL A 24 7.552 3.428 0.839 1.00 1.05 H new ATOM 0 HG11 VAL A 24 8.423 4.216 3.010 1.00 2.80 H new ATOM 0 HG12 VAL A 24 8.905 5.284 1.671 1.00 2.80 H new ATOM 0 HG13 VAL A 24 7.594 5.772 2.771 1.00 2.80 H new ATOM 0 HG21 VAL A 24 6.297 2.957 2.911 1.00 2.47 H new ATOM 0 HG22 VAL A 24 5.348 4.443 2.666 1.00 2.47 H new ATOM 0 HG23 VAL A 24 5.223 3.104 1.500 1.00 2.47 H new ATOM 352 N LEU A 25 4.317 4.303 -0.062 1.00 0.72 N ATOM 353 CA LEU A 25 3.236 3.700 -0.823 1.00 0.69 C ATOM 354 C LEU A 25 2.991 4.521 -2.090 1.00 0.64 C ATOM 355 O LEU A 25 2.336 5.562 -2.044 1.00 0.76 O ATOM 356 CB LEU A 25 1.993 3.535 0.053 1.00 0.77 C ATOM 357 CG LEU A 25 2.182 2.734 1.343 1.00 0.65 C ATOM 358 CD1 LEU A 25 2.480 3.660 2.524 1.00 0.90 C ATOM 359 CD2 LEU A 25 0.974 1.834 1.612 1.00 0.78 C ATOM 0 H LEU A 25 4.100 4.482 0.918 1.00 0.72 H new ATOM 0 HA LEU A 25 3.509 2.694 -1.142 1.00 0.69 H new ATOM 0 HB2 LEU A 25 1.624 4.526 0.315 1.00 0.77 H new ATOM 0 HB3 LEU A 25 1.216 3.052 -0.540 1.00 0.77 H new ATOM 0 HG LEU A 25 3.047 2.083 1.217 1.00 0.65 H new ATOM 0 HD11 LEU A 25 2.610 3.066 3.428 1.00 0.90 H new ATOM 0 HD12 LEU A 25 3.393 4.222 2.325 1.00 0.90 H new ATOM 0 HD13 LEU A 25 1.650 4.353 2.661 1.00 0.90 H new ATOM 0 HD21 LEU A 25 1.134 1.276 2.534 1.00 0.78 H new ATOM 0 HD22 LEU A 25 0.078 2.447 1.710 1.00 0.78 H new ATOM 0 HD23 LEU A 25 0.848 1.137 0.784 1.00 0.78 H new ATOM 371 N GLU A 26 3.529 4.021 -3.193 1.00 0.56 N ATOM 372 CA GLU A 26 3.376 4.696 -4.472 1.00 0.57 C ATOM 373 C GLU A 26 2.535 3.843 -5.424 1.00 0.49 C ATOM 374 O GLU A 26 2.061 2.772 -5.050 1.00 0.51 O ATOM 375 CB GLU A 26 4.740 5.021 -5.086 1.00 0.68 C ATOM 376 CG GLU A 26 5.582 5.872 -4.133 1.00 0.75 C ATOM 377 CD GLU A 26 6.107 7.125 -4.835 1.00 1.20 C ATOM 378 OE1 GLU A 26 5.332 8.105 -4.902 1.00 1.97 O ATOM 379 OE2 GLU A 26 7.269 7.076 -5.291 1.00 2.55 O ATOM 0 H GLU A 26 4.071 3.158 -3.228 1.00 0.56 H new ATOM 0 HA GLU A 26 2.856 5.639 -4.304 1.00 0.57 H new ATOM 0 HB2 GLU A 26 5.269 4.096 -5.317 1.00 0.68 H new ATOM 0 HB3 GLU A 26 4.602 5.552 -6.028 1.00 0.68 H new ATOM 0 HG2 GLU A 26 4.982 6.159 -3.270 1.00 0.75 H new ATOM 0 HG3 GLU A 26 6.419 5.283 -3.758 1.00 0.75 H new ATOM 386 N MET A 27 2.376 4.351 -6.638 1.00 0.51 N ATOM 387 CA MET A 27 1.601 3.649 -7.646 1.00 0.48 C ATOM 388 C MET A 27 2.470 2.643 -8.404 1.00 0.53 C ATOM 389 O MET A 27 3.577 2.969 -8.827 1.00 0.63 O ATOM 390 CB MET A 27 1.012 4.662 -8.632 1.00 0.54 C ATOM 391 CG MET A 27 2.111 5.534 -9.243 1.00 1.09 C ATOM 392 SD MET A 27 1.937 5.581 -11.018 1.00 1.83 S ATOM 393 CE MET A 27 2.258 7.312 -11.316 1.00 2.71 C ATOM 0 H MET A 27 2.771 5.240 -6.945 1.00 0.51 H new ATOM 0 HA MET A 27 0.799 3.104 -7.148 1.00 0.48 H new ATOM 0 HB2 MET A 27 0.478 4.136 -9.423 1.00 0.54 H new ATOM 0 HB3 MET A 27 0.285 5.292 -8.120 1.00 0.54 H new ATOM 0 HG2 MET A 27 2.053 6.544 -8.837 1.00 1.09 H new ATOM 0 HG3 MET A 27 3.091 5.139 -8.976 1.00 1.09 H new ATOM 0 HE1 MET A 27 2.189 7.516 -12.384 1.00 2.71 H new ATOM 0 HE2 MET A 27 1.523 7.915 -10.783 1.00 2.71 H new ATOM 0 HE3 MET A 27 3.258 7.563 -10.963 1.00 2.71 H new ATOM 403 N VAL A 28 1.933 1.441 -8.551 1.00 0.49 N ATOM 404 CA VAL A 28 2.645 0.385 -9.251 1.00 0.56 C ATOM 405 C VAL A 28 1.752 -0.179 -10.358 1.00 0.53 C ATOM 406 O VAL A 28 0.578 0.174 -10.455 1.00 0.47 O ATOM 407 CB VAL A 28 3.109 -0.680 -8.256 1.00 0.60 C ATOM 408 CG1 VAL A 28 3.448 -0.056 -6.902 1.00 0.63 C ATOM 409 CG2 VAL A 28 2.059 -1.783 -8.103 1.00 0.60 C ATOM 0 H VAL A 28 1.014 1.175 -8.198 1.00 0.49 H new ATOM 0 HA VAL A 28 3.543 0.779 -9.727 1.00 0.56 H new ATOM 0 HB VAL A 28 4.017 -1.134 -8.652 1.00 0.60 H new ATOM 0 HG11 VAL A 28 3.775 -0.835 -6.214 1.00 0.63 H new ATOM 0 HG12 VAL A 28 4.247 0.675 -7.028 1.00 0.63 H new ATOM 0 HG13 VAL A 28 2.564 0.438 -6.498 1.00 0.63 H new ATOM 0 HG21 VAL A 28 2.414 -2.527 -7.390 1.00 0.60 H new ATOM 0 HG22 VAL A 28 1.126 -1.350 -7.741 1.00 0.60 H new ATOM 0 HG23 VAL A 28 1.888 -2.259 -9.069 1.00 0.60 H new ATOM 419 N PRO A 29 2.359 -1.071 -11.187 1.00 0.59 N ATOM 420 CA PRO A 29 1.632 -1.687 -12.283 1.00 0.61 C ATOM 421 C PRO A 29 0.674 -2.765 -11.770 1.00 0.53 C ATOM 422 O PRO A 29 1.110 -3.785 -11.240 1.00 0.53 O ATOM 423 CB PRO A 29 2.706 -2.239 -13.206 1.00 0.73 C ATOM 424 CG PRO A 29 3.973 -2.322 -12.370 1.00 0.76 C ATOM 425 CD PRO A 29 3.748 -1.513 -11.102 1.00 0.69 C ATOM 0 HA PRO A 29 0.993 -0.980 -12.813 1.00 0.61 H new ATOM 0 HB2 PRO A 29 2.426 -3.220 -13.588 1.00 0.73 H new ATOM 0 HB3 PRO A 29 2.850 -1.590 -14.070 1.00 0.73 H new ATOM 0 HG2 PRO A 29 4.202 -3.359 -12.126 1.00 0.76 H new ATOM 0 HG3 PRO A 29 4.824 -1.930 -12.927 1.00 0.76 H new ATOM 0 HD2 PRO A 29 3.918 -2.118 -10.211 1.00 0.69 H new ATOM 0 HD3 PRO A 29 4.431 -0.665 -11.047 1.00 0.69 H new ATOM 433 N TRP A 30 -0.611 -2.500 -11.944 1.00 0.49 N ATOM 434 CA TRP A 30 -1.634 -3.433 -11.505 1.00 0.44 C ATOM 435 C TRP A 30 -2.633 -3.613 -12.650 1.00 0.57 C ATOM 436 O TRP A 30 -2.551 -2.923 -13.665 1.00 1.16 O ATOM 437 CB TRP A 30 -2.291 -2.957 -10.208 1.00 0.34 C ATOM 438 CG TRP A 30 -3.396 -3.883 -9.693 1.00 0.35 C ATOM 439 CD1 TRP A 30 -4.688 -3.592 -9.494 1.00 0.39 C ATOM 440 CD2 TRP A 30 -3.250 -5.268 -9.317 1.00 0.37 C ATOM 441 NE1 TRP A 30 -5.384 -4.685 -9.019 1.00 0.44 N ATOM 442 CE2 TRP A 30 -4.482 -5.736 -8.909 1.00 0.43 C ATOM 443 CE3 TRP A 30 -2.115 -6.098 -9.323 1.00 0.38 C ATOM 444 CZ2 TRP A 30 -4.697 -7.051 -8.475 1.00 0.49 C ATOM 445 CZ3 TRP A 30 -2.347 -7.408 -8.887 1.00 0.45 C ATOM 446 CH2 TRP A 30 -3.581 -7.895 -8.473 1.00 0.50 C ATOM 0 H TRP A 30 -0.968 -1.652 -12.383 1.00 0.49 H new ATOM 0 HA TRP A 30 -1.195 -4.403 -11.270 1.00 0.44 H new ATOM 0 HB2 TRP A 30 -1.525 -2.860 -9.439 1.00 0.34 H new ATOM 0 HB3 TRP A 30 -2.709 -1.963 -10.368 1.00 0.34 H new ATOM 0 HD1 TRP A 30 -5.129 -2.624 -9.682 1.00 0.39 H new ATOM 0 HE1 TRP A 30 -6.378 -4.716 -8.791 1.00 0.44 H new ATOM 0 HE3 TRP A 30 -1.142 -5.752 -9.639 1.00 0.38 H new ATOM 0 HZ2 TRP A 30 -5.671 -7.394 -8.159 1.00 0.49 H new ATOM 0 HZ3 TRP A 30 -1.508 -8.088 -8.871 1.00 0.45 H new ATOM 0 HH2 TRP A 30 -3.678 -8.921 -8.151 1.00 0.50 H new ATOM 457 N ASP A 31 -3.554 -4.544 -12.448 1.00 0.69 N ATOM 458 CA ASP A 31 -4.568 -4.824 -13.450 1.00 0.77 C ATOM 459 C ASP A 31 -5.918 -5.030 -12.761 1.00 0.95 C ATOM 460 O ASP A 31 -6.519 -6.098 -12.870 1.00 1.89 O ATOM 461 CB ASP A 31 -4.236 -6.098 -14.229 1.00 0.73 C ATOM 462 CG ASP A 31 -4.707 -6.108 -15.685 1.00 0.87 C ATOM 463 OD1 ASP A 31 -5.924 -6.312 -15.887 1.00 2.13 O ATOM 464 OD2 ASP A 31 -3.840 -5.910 -16.564 1.00 1.48 O ATOM 0 H ASP A 31 -3.619 -5.114 -11.605 1.00 0.69 H new ATOM 0 HA ASP A 31 -4.603 -3.979 -14.138 1.00 0.77 H new ATOM 0 HB2 ASP A 31 -3.156 -6.245 -14.211 1.00 0.73 H new ATOM 0 HB3 ASP A 31 -4.682 -6.948 -13.713 1.00 0.73 H new ATOM 469 N GLY A 32 -6.357 -3.989 -12.067 1.00 0.60 N ATOM 470 CA GLY A 32 -7.625 -4.043 -11.360 1.00 0.61 C ATOM 471 C GLY A 32 -8.216 -2.642 -11.187 1.00 0.64 C ATOM 472 O GLY A 32 -9.433 -2.469 -11.220 1.00 0.69 O ATOM 0 H GLY A 32 -5.857 -3.104 -11.980 1.00 0.60 H new ATOM 0 HA2 GLY A 32 -8.325 -4.672 -11.910 1.00 0.61 H new ATOM 0 HA3 GLY A 32 -7.481 -4.504 -10.383 1.00 0.61 H new ATOM 476 N CYS A 33 -7.325 -1.677 -11.005 1.00 0.65 N ATOM 477 CA CYS A 33 -7.742 -0.297 -10.825 1.00 0.71 C ATOM 478 C CYS A 33 -8.151 0.262 -12.190 1.00 0.72 C ATOM 479 O CYS A 33 -7.823 -0.316 -13.225 1.00 0.70 O ATOM 480 CB CYS A 33 -6.646 0.545 -10.169 1.00 0.77 C ATOM 481 SG CYS A 33 -7.250 1.234 -8.585 1.00 1.02 S ATOM 0 H CYS A 33 -6.316 -1.824 -10.978 1.00 0.65 H new ATOM 0 HA CYS A 33 -8.594 -0.257 -10.146 1.00 0.71 H new ATOM 0 HB2 CYS A 33 -5.761 -0.067 -9.995 1.00 0.77 H new ATOM 0 HB3 CYS A 33 -6.348 1.353 -10.837 1.00 0.77 H new ATOM 0 HG CYS A 33 -6.311 1.945 -8.035 1.00 1.02 H new ATOM 487 N LYS A 34 -8.862 1.379 -12.147 1.00 0.79 N ATOM 488 CA LYS A 34 -9.320 2.022 -13.367 1.00 0.85 C ATOM 489 C LYS A 34 -8.109 2.420 -14.213 1.00 0.81 C ATOM 490 O LYS A 34 -8.218 2.563 -15.430 1.00 0.85 O ATOM 491 CB LYS A 34 -10.251 3.190 -13.039 1.00 0.94 C ATOM 492 CG LYS A 34 -11.528 3.126 -13.881 1.00 1.07 C ATOM 493 CD LYS A 34 -11.805 4.468 -14.560 1.00 1.84 C ATOM 494 CE LYS A 34 -11.858 4.312 -16.081 1.00 2.66 C ATOM 495 NZ LYS A 34 -13.076 4.955 -16.626 1.00 3.44 N ATOM 0 H LYS A 34 -9.132 1.855 -11.286 1.00 0.79 H new ATOM 0 HA LYS A 34 -9.913 1.329 -13.964 1.00 0.85 H new ATOM 0 HB2 LYS A 34 -10.508 3.169 -11.980 1.00 0.94 H new ATOM 0 HB3 LYS A 34 -9.736 4.133 -13.223 1.00 0.94 H new ATOM 0 HG2 LYS A 34 -11.431 2.346 -14.636 1.00 1.07 H new ATOM 0 HG3 LYS A 34 -12.372 2.854 -13.248 1.00 1.07 H new ATOM 0 HD2 LYS A 34 -12.750 4.874 -14.199 1.00 1.84 H new ATOM 0 HD3 LYS A 34 -11.028 5.183 -14.291 1.00 1.84 H new ATOM 0 HE2 LYS A 34 -10.971 4.760 -16.530 1.00 2.66 H new ATOM 0 HE3 LYS A 34 -11.849 3.254 -16.345 1.00 2.66 H new ATOM 0 HZ1 LYS A 34 -13.096 4.840 -17.659 1.00 3.44 H new ATOM 0 HZ2 LYS A 34 -13.919 4.509 -16.211 1.00 3.44 H new ATOM 0 HZ3 LYS A 34 -13.069 5.968 -16.391 1.00 3.44 H new ATOM 509 N ALA A 35 -6.983 2.588 -13.535 1.00 0.76 N ATOM 510 CA ALA A 35 -5.753 2.966 -14.209 1.00 0.75 C ATOM 511 C ALA A 35 -4.762 1.803 -14.147 1.00 0.71 C ATOM 512 O ALA A 35 -3.562 1.993 -14.335 1.00 0.73 O ATOM 513 CB ALA A 35 -5.195 4.243 -13.576 1.00 0.76 C ATOM 0 H ALA A 35 -6.897 2.469 -12.526 1.00 0.76 H new ATOM 0 HA ALA A 35 -5.943 3.180 -15.261 1.00 0.75 H new ATOM 0 HB1 ALA A 35 -4.272 4.527 -14.082 1.00 0.76 H new ATOM 0 HB2 ALA A 35 -5.925 5.047 -13.675 1.00 0.76 H new ATOM 0 HB3 ALA A 35 -4.990 4.066 -12.520 1.00 0.76 H new ATOM 519 N GLY A 36 -5.301 0.622 -13.880 1.00 0.68 N ATOM 520 CA GLY A 36 -4.480 -0.573 -13.789 1.00 0.65 C ATOM 521 C GLY A 36 -3.185 -0.292 -13.024 1.00 0.57 C ATOM 522 O GLY A 36 -2.095 -0.585 -13.512 1.00 0.61 O ATOM 0 H GLY A 36 -6.297 0.468 -13.724 1.00 0.68 H new ATOM 0 HA2 GLY A 36 -5.038 -1.364 -13.288 1.00 0.65 H new ATOM 0 HA3 GLY A 36 -4.244 -0.934 -14.790 1.00 0.65 H new ATOM 526 N GLN A 37 -3.347 0.275 -11.838 1.00 0.51 N ATOM 527 CA GLN A 37 -2.206 0.600 -11.000 1.00 0.45 C ATOM 528 C GLN A 37 -2.592 0.524 -9.521 1.00 0.36 C ATOM 529 O GLN A 37 -3.483 1.242 -9.072 1.00 0.40 O ATOM 530 CB GLN A 37 -1.644 1.979 -11.350 1.00 0.54 C ATOM 531 CG GLN A 37 -2.736 3.048 -11.288 1.00 0.57 C ATOM 532 CD GLN A 37 -2.487 4.021 -10.133 1.00 0.56 C ATOM 533 OE1 GLN A 37 -1.599 4.857 -10.172 1.00 0.61 O ATOM 534 NE2 GLN A 37 -3.318 3.865 -9.106 1.00 0.53 N ATOM 0 H GLN A 37 -4.253 0.518 -11.437 1.00 0.51 H new ATOM 0 HA GLN A 37 -1.422 -0.134 -11.188 1.00 0.45 H new ATOM 0 HB2 GLN A 37 -0.841 2.234 -10.659 1.00 0.54 H new ATOM 0 HB3 GLN A 37 -1.209 1.956 -12.349 1.00 0.54 H new ATOM 0 HG2 GLN A 37 -2.767 3.596 -12.230 1.00 0.57 H new ATOM 0 HG3 GLN A 37 -3.709 2.572 -11.164 1.00 0.57 H new ATOM 0 HE21 GLN A 37 -4.040 3.145 -9.139 1.00 0.53 H new ATOM 0 HE22 GLN A 37 -3.234 4.466 -8.286 1.00 0.53 H new ATOM 543 N ILE A 38 -1.902 -0.352 -8.806 1.00 0.32 N ATOM 544 CA ILE A 38 -2.161 -0.531 -7.388 1.00 0.33 C ATOM 545 C ILE A 38 -1.143 0.277 -6.581 1.00 0.36 C ATOM 546 O ILE A 38 0.023 0.369 -6.962 1.00 0.45 O ATOM 547 CB ILE A 38 -2.189 -2.018 -7.032 1.00 0.37 C ATOM 548 CG1 ILE A 38 -3.022 -2.266 -5.773 1.00 0.58 C ATOM 549 CG2 ILE A 38 -0.770 -2.576 -6.899 1.00 0.55 C ATOM 550 CD1 ILE A 38 -4.327 -2.989 -6.112 1.00 0.58 C ATOM 0 H ILE A 38 -1.163 -0.946 -9.183 1.00 0.32 H new ATOM 0 HA ILE A 38 -3.148 -0.147 -7.130 1.00 0.33 H new ATOM 0 HB ILE A 38 -2.672 -2.555 -7.848 1.00 0.37 H new ATOM 0 HG12 ILE A 38 -2.447 -2.860 -5.063 1.00 0.58 H new ATOM 0 HG13 ILE A 38 -3.244 -1.316 -5.287 1.00 0.58 H new ATOM 0 HG21 ILE A 38 -0.818 -3.635 -6.645 1.00 0.55 H new ATOM 0 HG22 ILE A 38 -0.240 -2.453 -7.844 1.00 0.55 H new ATOM 0 HG23 ILE A 38 -0.240 -2.038 -6.113 1.00 0.55 H new ATOM 0 HD11 ILE A 38 -4.900 -3.153 -5.199 1.00 0.58 H new ATOM 0 HD12 ILE A 38 -4.911 -2.381 -6.803 1.00 0.58 H new ATOM 0 HD13 ILE A 38 -4.101 -3.949 -6.576 1.00 0.58 H new ATOM 562 N ALA A 39 -1.620 0.842 -5.483 1.00 0.40 N ATOM 563 CA ALA A 39 -0.766 1.638 -4.619 1.00 0.45 C ATOM 564 C ALA A 39 -0.022 0.715 -3.651 1.00 0.45 C ATOM 565 O ALA A 39 -0.598 0.243 -2.672 1.00 0.51 O ATOM 566 CB ALA A 39 -1.610 2.687 -3.891 1.00 0.52 C ATOM 0 H ALA A 39 -2.588 0.764 -5.171 1.00 0.40 H new ATOM 0 HA ALA A 39 -0.018 2.171 -5.206 1.00 0.45 H new ATOM 0 HB1 ALA A 39 -0.969 3.284 -3.243 1.00 0.52 H new ATOM 0 HB2 ALA A 39 -2.093 3.336 -4.621 1.00 0.52 H new ATOM 0 HB3 ALA A 39 -2.370 2.189 -3.290 1.00 0.52 H new ATOM 572 N SER A 40 1.245 0.485 -3.959 1.00 0.48 N ATOM 573 CA SER A 40 2.073 -0.374 -3.129 1.00 0.51 C ATOM 574 C SER A 40 3.418 0.302 -2.855 1.00 0.43 C ATOM 575 O SER A 40 3.616 1.464 -3.206 1.00 0.49 O ATOM 576 CB SER A 40 2.288 -1.738 -3.790 1.00 0.68 C ATOM 577 OG SER A 40 1.369 -2.714 -3.310 1.00 1.09 O ATOM 0 H SER A 40 1.719 0.878 -4.772 1.00 0.48 H new ATOM 0 HA SER A 40 1.557 -0.537 -2.183 1.00 0.51 H new ATOM 0 HB2 SER A 40 2.180 -1.639 -4.870 1.00 0.68 H new ATOM 0 HB3 SER A 40 3.307 -2.076 -3.601 1.00 0.68 H new ATOM 0 HG SER A 40 0.906 -3.128 -4.068 1.00 1.09 H new ATOM 583 N SER A 41 4.309 -0.456 -2.232 1.00 0.50 N ATOM 584 CA SER A 41 5.629 0.055 -1.908 1.00 0.52 C ATOM 585 C SER A 41 6.703 -0.911 -2.412 1.00 0.86 C ATOM 586 O SER A 41 7.108 -1.826 -1.696 1.00 1.54 O ATOM 587 CB SER A 41 5.780 0.275 -0.401 1.00 0.97 C ATOM 588 OG SER A 41 4.982 1.362 0.062 1.00 2.12 O ATOM 0 H SER A 41 4.142 -1.420 -1.943 1.00 0.50 H new ATOM 0 HA SER A 41 5.753 1.018 -2.404 1.00 0.52 H new ATOM 0 HB2 SER A 41 5.496 -0.635 0.129 1.00 0.97 H new ATOM 0 HB3 SER A 41 6.827 0.467 -0.166 1.00 0.97 H new ATOM 0 HG SER A 41 4.873 1.297 1.034 1.00 2.12 H new ATOM 594 N PRO A 42 7.145 -0.670 -3.675 1.00 0.95 N ATOM 595 CA PRO A 42 8.164 -1.508 -4.285 1.00 1.44 C ATOM 596 C PRO A 42 9.546 -1.200 -3.705 1.00 1.18 C ATOM 597 O PRO A 42 10.195 -2.077 -3.138 1.00 1.84 O ATOM 598 CB PRO A 42 8.069 -1.223 -5.775 1.00 1.95 C ATOM 599 CG PRO A 42 7.325 0.098 -5.899 1.00 1.95 C ATOM 600 CD PRO A 42 6.689 0.403 -4.554 1.00 1.33 C ATOM 0 HA PRO A 42 8.011 -2.569 -4.086 1.00 1.44 H new ATOM 0 HB2 PRO A 42 9.060 -1.157 -6.224 1.00 1.95 H new ATOM 0 HB3 PRO A 42 7.537 -2.021 -6.292 1.00 1.95 H new ATOM 0 HG2 PRO A 42 8.009 0.896 -6.187 1.00 1.95 H new ATOM 0 HG3 PRO A 42 6.563 0.035 -6.676 1.00 1.95 H new ATOM 0 HD2 PRO A 42 7.000 1.379 -4.181 1.00 1.33 H new ATOM 0 HD3 PRO A 42 5.601 0.421 -4.625 1.00 1.33 H new ATOM 608 N ARG A 43 9.957 0.049 -3.868 1.00 0.73 N ATOM 609 CA ARG A 43 11.250 0.484 -3.368 1.00 1.10 C ATOM 610 C ARG A 43 11.100 1.100 -1.975 1.00 1.22 C ATOM 611 O ARG A 43 11.081 2.322 -1.832 1.00 2.32 O ATOM 612 CB ARG A 43 11.886 1.511 -4.306 1.00 1.41 C ATOM 613 CG ARG A 43 11.860 1.020 -5.756 1.00 1.37 C ATOM 614 CD ARG A 43 12.939 -0.038 -5.996 1.00 1.59 C ATOM 615 NE ARG A 43 12.334 -1.388 -5.990 1.00 2.16 N ATOM 616 CZ ARG A 43 11.738 -1.949 -7.052 1.00 2.60 C ATOM 617 NH1 ARG A 43 11.665 -1.280 -8.210 1.00 3.03 N ATOM 618 NH2 ARG A 43 11.217 -3.180 -6.954 1.00 3.37 N ATOM 0 H ARG A 43 9.417 0.774 -4.340 1.00 0.73 H new ATOM 0 HA ARG A 43 11.897 -0.392 -3.315 1.00 1.10 H new ATOM 0 HB2 ARG A 43 11.352 2.458 -4.229 1.00 1.41 H new ATOM 0 HB3 ARG A 43 12.915 1.699 -4.001 1.00 1.41 H new ATOM 0 HG2 ARG A 43 10.879 0.603 -5.985 1.00 1.37 H new ATOM 0 HG3 ARG A 43 12.014 1.861 -6.431 1.00 1.37 H new ATOM 0 HD2 ARG A 43 13.433 0.144 -6.951 1.00 1.59 H new ATOM 0 HD3 ARG A 43 13.705 0.030 -5.223 1.00 1.59 H new ATOM 0 HE ARG A 43 12.373 -1.926 -5.124 1.00 2.16 H new ATOM 0 HH11 ARG A 43 12.063 -0.344 -8.284 1.00 3.03 H new ATOM 0 HH12 ARG A 43 11.212 -1.707 -9.018 1.00 3.03 H new ATOM 0 HH21 ARG A 43 11.274 -3.689 -6.072 1.00 3.37 H new ATOM 0 HH22 ARG A 43 10.763 -3.608 -7.761 1.00 3.37 H new ATOM 632 N THR A 44 10.999 0.226 -0.985 1.00 0.78 N ATOM 633 CA THR A 44 10.852 0.669 0.392 1.00 0.74 C ATOM 634 C THR A 44 12.225 0.855 1.041 1.00 0.85 C ATOM 635 O THR A 44 12.357 0.759 2.260 1.00 0.94 O ATOM 636 CB THR A 44 9.967 -0.343 1.122 1.00 0.95 C ATOM 637 OG1 THR A 44 8.792 -0.421 0.319 1.00 0.99 O ATOM 638 CG2 THR A 44 9.465 0.182 2.468 1.00 1.29 C ATOM 0 H THR A 44 11.016 -0.786 -1.108 1.00 0.78 H new ATOM 0 HA THR A 44 10.367 1.644 0.445 1.00 0.74 H new ATOM 0 HB THR A 44 10.525 -1.266 1.278 1.00 0.95 H new ATOM 0 HG1 THR A 44 8.816 -1.241 -0.216 1.00 0.99 H new ATOM 0 HG21 THR A 44 8.842 -0.575 2.944 1.00 1.29 H new ATOM 0 HG22 THR A 44 10.316 0.408 3.111 1.00 1.29 H new ATOM 0 HG23 THR A 44 8.879 1.087 2.310 1.00 1.29 H new ATOM 646 N GLU A 45 13.212 1.118 0.198 1.00 1.06 N ATOM 647 CA GLU A 45 14.570 1.319 0.673 1.00 1.37 C ATOM 648 C GLU A 45 14.592 2.371 1.785 1.00 1.32 C ATOM 649 O GLU A 45 15.434 2.315 2.681 1.00 1.52 O ATOM 650 CB GLU A 45 15.501 1.715 -0.474 1.00 1.73 C ATOM 651 CG GLU A 45 15.287 3.175 -0.875 1.00 1.95 C ATOM 652 CD GLU A 45 16.383 3.646 -1.833 1.00 2.40 C ATOM 653 OE1 GLU A 45 17.562 3.360 -1.532 1.00 3.63 O ATOM 654 OE2 GLU A 45 16.018 4.284 -2.844 1.00 2.21 O ATOM 0 H GLU A 45 13.098 1.197 -0.813 1.00 1.06 H new ATOM 0 HA GLU A 45 14.934 0.376 1.082 1.00 1.37 H new ATOM 0 HB2 GLU A 45 16.538 1.565 -0.174 1.00 1.73 H new ATOM 0 HB3 GLU A 45 15.321 1.068 -1.333 1.00 1.73 H new ATOM 0 HG2 GLU A 45 14.312 3.287 -1.349 1.00 1.95 H new ATOM 0 HG3 GLU A 45 15.282 3.804 0.015 1.00 1.95 H new ATOM 661 N ASP A 46 13.658 3.306 1.690 1.00 1.19 N ATOM 662 CA ASP A 46 13.560 4.368 2.676 1.00 1.24 C ATOM 663 C ASP A 46 12.264 4.202 3.471 1.00 0.99 C ATOM 664 O ASP A 46 11.177 4.454 2.954 1.00 1.75 O ATOM 665 CB ASP A 46 13.528 5.743 2.004 1.00 1.69 C ATOM 666 CG ASP A 46 14.895 6.288 1.583 1.00 2.28 C ATOM 667 OD1 ASP A 46 15.299 5.987 0.440 1.00 3.22 O ATOM 668 OD2 ASP A 46 15.504 6.994 2.416 1.00 2.87 O ATOM 0 H ASP A 46 12.963 3.350 0.945 1.00 1.19 H new ATOM 0 HA ASP A 46 14.432 4.304 3.327 1.00 1.24 H new ATOM 0 HB2 ASP A 46 12.889 5.685 1.123 1.00 1.69 H new ATOM 0 HB3 ASP A 46 13.065 6.454 2.688 1.00 1.69 H new ATOM 673 N CYS A 47 12.422 3.780 4.718 1.00 1.16 N ATOM 674 CA CYS A 47 11.278 3.577 5.591 1.00 0.86 C ATOM 675 C CYS A 47 11.750 2.822 6.835 1.00 1.10 C ATOM 676 O CYS A 47 11.851 1.596 6.820 1.00 1.51 O ATOM 677 CB CYS A 47 10.143 2.842 4.874 1.00 0.75 C ATOM 678 SG CYS A 47 8.973 1.973 5.979 1.00 0.88 S ATOM 0 H CYS A 47 13.325 3.573 5.144 1.00 1.16 H new ATOM 0 HA CYS A 47 10.868 4.543 5.887 1.00 0.86 H new ATOM 0 HB2 CYS A 47 9.587 3.561 4.272 1.00 0.75 H new ATOM 0 HB3 CYS A 47 10.577 2.117 4.185 1.00 0.75 H new ATOM 0 HG CYS A 47 8.055 1.389 5.267 1.00 0.88 H new ATOM 683 N VAL A 48 12.027 3.585 7.881 1.00 1.43 N ATOM 684 CA VAL A 48 12.486 3.003 9.131 1.00 1.77 C ATOM 685 C VAL A 48 11.288 2.782 10.056 1.00 1.50 C ATOM 686 O VAL A 48 11.381 3.000 11.263 1.00 1.88 O ATOM 687 CB VAL A 48 13.567 3.890 9.754 1.00 2.27 C ATOM 688 CG1 VAL A 48 13.981 3.364 11.131 1.00 3.25 C ATOM 689 CG2 VAL A 48 14.777 4.013 8.828 1.00 3.30 C ATOM 0 H VAL A 48 11.943 4.601 7.889 1.00 1.43 H new ATOM 0 HA VAL A 48 12.944 2.030 8.954 1.00 1.77 H new ATOM 0 HB VAL A 48 13.146 4.886 9.888 1.00 2.27 H new ATOM 0 HG11 VAL A 48 14.750 4.012 11.552 1.00 3.25 H new ATOM 0 HG12 VAL A 48 13.114 3.353 11.792 1.00 3.25 H new ATOM 0 HG13 VAL A 48 14.374 2.352 11.031 1.00 3.25 H new ATOM 0 HG21 VAL A 48 15.530 4.648 9.295 1.00 3.30 H new ATOM 0 HG22 VAL A 48 15.199 3.024 8.647 1.00 3.30 H new ATOM 0 HG23 VAL A 48 14.467 4.454 7.881 1.00 3.30 H new ATOM 699 N GLY A 49 10.190 2.348 9.454 1.00 1.25 N ATOM 700 CA GLY A 49 8.974 2.094 10.209 1.00 1.42 C ATOM 701 C GLY A 49 8.658 3.259 11.149 1.00 1.15 C ATOM 702 O GLY A 49 8.946 3.194 12.343 1.00 1.18 O ATOM 0 H GLY A 49 10.117 2.166 8.453 1.00 1.25 H new ATOM 0 HA2 GLY A 49 8.141 1.940 9.523 1.00 1.42 H new ATOM 0 HA3 GLY A 49 9.085 1.176 10.786 1.00 1.42 H new ATOM 706 N CYS A 50 8.070 4.298 10.575 1.00 1.19 N ATOM 707 CA CYS A 50 7.712 5.475 11.347 1.00 1.19 C ATOM 708 C CYS A 50 6.468 5.147 12.176 1.00 1.52 C ATOM 709 O CYS A 50 6.272 5.706 13.254 1.00 3.10 O ATOM 710 CB CYS A 50 7.493 6.696 10.449 1.00 1.16 C ATOM 711 SG CYS A 50 6.000 6.615 9.396 1.00 0.90 S ATOM 0 H CYS A 50 7.833 4.349 9.584 1.00 1.19 H new ATOM 0 HA CYS A 50 8.533 5.738 12.014 1.00 1.19 H new ATOM 0 HB2 CYS A 50 7.430 7.585 11.077 1.00 1.16 H new ATOM 0 HB3 CYS A 50 8.366 6.820 9.808 1.00 1.16 H new ATOM 0 HG CYS A 50 6.353 6.472 8.153 1.00 0.90 H new ATOM 716 N LYS A 51 5.662 4.242 11.641 1.00 1.56 N ATOM 717 CA LYS A 51 4.443 3.833 12.318 1.00 1.80 C ATOM 718 C LYS A 51 3.315 4.801 11.957 1.00 1.26 C ATOM 719 O LYS A 51 2.718 5.420 12.837 1.00 1.86 O ATOM 720 CB LYS A 51 4.684 3.702 13.823 1.00 2.60 C ATOM 721 CG LYS A 51 4.084 2.404 14.364 1.00 3.51 C ATOM 722 CD LYS A 51 4.658 2.067 15.743 1.00 4.49 C ATOM 723 CE LYS A 51 3.613 2.278 16.838 1.00 4.94 C ATOM 724 NZ LYS A 51 4.198 3.014 17.981 1.00 5.72 N ATOM 0 H LYS A 51 5.829 3.780 10.747 1.00 1.56 H new ATOM 0 HA LYS A 51 4.134 2.843 11.981 1.00 1.80 H new ATOM 0 HB2 LYS A 51 5.755 3.724 14.027 1.00 2.60 H new ATOM 0 HB3 LYS A 51 4.243 4.554 14.341 1.00 2.60 H new ATOM 0 HG2 LYS A 51 3.000 2.500 14.431 1.00 3.51 H new ATOM 0 HG3 LYS A 51 4.289 1.588 13.671 1.00 3.51 H new ATOM 0 HD2 LYS A 51 4.999 1.032 15.756 1.00 4.49 H new ATOM 0 HD3 LYS A 51 5.529 2.692 15.941 1.00 4.49 H new ATOM 0 HE2 LYS A 51 2.765 2.833 16.437 1.00 4.94 H new ATOM 0 HE3 LYS A 51 3.232 1.314 17.176 1.00 4.94 H new ATOM 0 HZ1 LYS A 51 3.474 3.148 18.715 1.00 5.72 H new ATOM 0 HZ2 LYS A 51 4.993 2.470 18.374 1.00 5.72 H new ATOM 0 HZ3 LYS A 51 4.540 3.942 17.658 1.00 5.72 H new ATOM 738 N ARG A 52 3.055 4.900 10.662 1.00 1.04 N ATOM 739 CA ARG A 52 2.008 5.782 10.174 1.00 1.28 C ATOM 740 C ARG A 52 0.997 4.994 9.339 1.00 1.15 C ATOM 741 O ARG A 52 -0.210 5.107 9.548 1.00 2.07 O ATOM 742 CB ARG A 52 2.593 6.911 9.322 1.00 2.13 C ATOM 743 CG ARG A 52 2.832 8.165 10.166 1.00 2.76 C ATOM 744 CD ARG A 52 3.968 7.944 11.166 1.00 3.38 C ATOM 745 NE ARG A 52 3.570 8.438 12.502 1.00 3.79 N ATOM 746 CZ ARG A 52 3.607 9.726 12.869 1.00 4.55 C ATOM 747 NH1 ARG A 52 4.025 10.658 12.002 1.00 5.30 N ATOM 748 NH2 ARG A 52 3.225 10.083 14.103 1.00 5.08 N ATOM 0 H ARG A 52 3.551 4.384 9.935 1.00 1.04 H new ATOM 0 HA ARG A 52 1.509 6.216 11.040 1.00 1.28 H new ATOM 0 HB2 ARG A 52 3.532 6.585 8.874 1.00 2.13 H new ATOM 0 HB3 ARG A 52 1.913 7.144 8.503 1.00 2.13 H new ATOM 0 HG2 ARG A 52 3.074 9.005 9.515 1.00 2.76 H new ATOM 0 HG3 ARG A 52 1.919 8.428 10.700 1.00 2.76 H new ATOM 0 HD2 ARG A 52 4.215 6.884 11.220 1.00 3.38 H new ATOM 0 HD3 ARG A 52 4.865 8.463 10.830 1.00 3.38 H new ATOM 0 HE ARG A 52 3.247 7.755 13.187 1.00 3.79 H new ATOM 0 HH11 ARG A 52 4.315 10.387 11.062 1.00 5.30 H new ATOM 0 HH12 ARG A 52 4.053 11.639 12.282 1.00 5.30 H new ATOM 0 HH21 ARG A 52 2.906 9.374 14.763 1.00 5.08 H new ATOM 0 HH22 ARG A 52 3.253 11.064 14.382 1.00 5.08 H new ATOM 762 N CYS A 53 1.526 4.212 8.409 1.00 1.07 N ATOM 763 CA CYS A 53 0.684 3.405 7.542 1.00 0.77 C ATOM 764 C CYS A 53 -0.326 2.657 8.413 1.00 0.97 C ATOM 765 O CYS A 53 -1.380 3.195 8.749 1.00 2.38 O ATOM 766 CB CYS A 53 1.512 2.450 6.679 1.00 0.62 C ATOM 767 SG CYS A 53 3.012 1.786 7.491 1.00 0.73 S ATOM 0 H CYS A 53 2.527 4.120 8.237 1.00 1.07 H new ATOM 0 HA CYS A 53 0.151 4.051 6.844 1.00 0.77 H new ATOM 0 HB2 CYS A 53 0.880 1.615 6.377 1.00 0.62 H new ATOM 0 HB3 CYS A 53 1.809 2.971 5.769 1.00 0.62 H new ATOM 0 HG CYS A 53 3.836 2.759 7.743 1.00 0.73 H new ATOM 772 N GLU A 54 0.031 1.427 8.754 1.00 1.40 N ATOM 773 CA GLU A 54 -0.832 0.599 9.580 1.00 1.36 C ATOM 774 C GLU A 54 -2.251 0.576 9.009 1.00 1.35 C ATOM 775 O GLU A 54 -3.221 0.429 9.751 1.00 1.68 O ATOM 776 CB GLU A 54 -0.833 1.086 11.030 1.00 1.54 C ATOM 777 CG GLU A 54 -1.444 0.036 11.960 1.00 2.14 C ATOM 778 CD GLU A 54 -0.475 -0.333 13.084 1.00 3.10 C ATOM 779 OE1 GLU A 54 0.236 0.586 13.545 1.00 3.64 O ATOM 780 OE2 GLU A 54 -0.465 -1.526 13.457 1.00 4.18 O ATOM 0 H GLU A 54 0.906 0.984 8.473 1.00 1.40 H new ATOM 0 HA GLU A 54 -0.442 -0.419 9.573 1.00 1.36 H new ATOM 0 HB2 GLU A 54 0.187 1.306 11.344 1.00 1.54 H new ATOM 0 HB3 GLU A 54 -1.397 2.016 11.105 1.00 1.54 H new ATOM 0 HG2 GLU A 54 -2.372 0.418 12.386 1.00 2.14 H new ATOM 0 HG3 GLU A 54 -1.700 -0.856 11.388 1.00 2.14 H new ATOM 787 N THR A 55 -2.328 0.724 7.694 1.00 1.18 N ATOM 788 CA THR A 55 -3.613 0.723 7.015 1.00 1.19 C ATOM 789 C THR A 55 -3.543 -0.129 5.745 1.00 1.28 C ATOM 790 O THR A 55 -3.937 0.319 4.670 1.00 2.22 O ATOM 791 CB THR A 55 -4.009 2.176 6.749 1.00 1.28 C ATOM 792 OG1 THR A 55 -2.845 2.753 6.163 1.00 3.16 O ATOM 793 CG2 THR A 55 -4.210 2.973 8.040 1.00 1.63 C ATOM 0 H THR A 55 -1.522 0.845 7.081 1.00 1.18 H new ATOM 0 HA THR A 55 -4.387 0.268 7.634 1.00 1.19 H new ATOM 0 HB THR A 55 -4.926 2.200 6.160 1.00 1.28 H new ATOM 0 HG1 THR A 55 -2.956 3.725 6.104 1.00 3.16 H new ATOM 0 HG21 THR A 55 -4.490 3.998 7.795 1.00 1.63 H new ATOM 0 HG22 THR A 55 -5.001 2.513 8.632 1.00 1.63 H new ATOM 0 HG23 THR A 55 -3.283 2.977 8.613 1.00 1.63 H new ATOM 801 N ALA A 56 -3.040 -1.344 5.914 1.00 1.32 N ATOM 802 CA ALA A 56 -2.914 -2.263 4.796 1.00 1.44 C ATOM 803 C ALA A 56 -4.306 -2.739 4.373 1.00 1.57 C ATOM 804 O ALA A 56 -4.650 -3.904 4.561 1.00 3.24 O ATOM 805 CB ALA A 56 -1.995 -3.421 5.187 1.00 1.57 C ATOM 0 H ALA A 56 -2.715 -1.712 6.808 1.00 1.32 H new ATOM 0 HA ALA A 56 -2.462 -1.764 3.939 1.00 1.44 H new ATOM 0 HB1 ALA A 56 -1.901 -4.110 4.348 1.00 1.57 H new ATOM 0 HB2 ALA A 56 -1.011 -3.032 5.449 1.00 1.57 H new ATOM 0 HB3 ALA A 56 -2.417 -3.947 6.043 1.00 1.57 H new ATOM 811 N CYS A 57 -5.067 -1.812 3.809 1.00 0.82 N ATOM 812 CA CYS A 57 -6.413 -2.123 3.358 1.00 0.76 C ATOM 813 C CYS A 57 -7.224 -2.601 4.564 1.00 1.05 C ATOM 814 O CYS A 57 -6.662 -3.097 5.539 1.00 1.34 O ATOM 815 CB CYS A 57 -6.408 -3.155 2.229 1.00 0.53 C ATOM 816 SG CYS A 57 -7.270 -2.627 0.703 1.00 0.74 S ATOM 0 H CYS A 57 -4.777 -0.846 3.654 1.00 0.82 H new ATOM 0 HA CYS A 57 -6.875 -1.228 2.941 1.00 0.76 H new ATOM 0 HB2 CYS A 57 -5.374 -3.396 1.981 1.00 0.53 H new ATOM 0 HB3 CYS A 57 -6.871 -4.072 2.592 1.00 0.53 H new ATOM 0 HG CYS A 57 -7.275 -3.605 -0.153 1.00 0.74 H new ATOM 821 N PRO A 58 -8.570 -2.431 4.455 1.00 1.38 N ATOM 822 CA PRO A 58 -9.464 -2.839 5.525 1.00 1.82 C ATOM 823 C PRO A 58 -9.625 -4.361 5.555 1.00 1.68 C ATOM 824 O PRO A 58 -10.712 -4.869 5.828 1.00 2.48 O ATOM 825 CB PRO A 58 -10.769 -2.110 5.246 1.00 2.41 C ATOM 826 CG PRO A 58 -10.708 -1.690 3.786 1.00 2.35 C ATOM 827 CD PRO A 58 -9.271 -1.847 3.316 1.00 1.69 C ATOM 0 HA PRO A 58 -9.082 -2.582 6.513 1.00 1.82 H new ATOM 0 HB2 PRO A 58 -11.626 -2.758 5.430 1.00 2.41 H new ATOM 0 HB3 PRO A 58 -10.879 -1.243 5.898 1.00 2.41 H new ATOM 0 HG2 PRO A 58 -11.376 -2.305 3.183 1.00 2.35 H new ATOM 0 HG3 PRO A 58 -11.036 -0.657 3.672 1.00 2.35 H new ATOM 0 HD2 PRO A 58 -9.209 -2.492 2.440 1.00 1.69 H new ATOM 0 HD3 PRO A 58 -8.839 -0.886 3.035 1.00 1.69 H new ATOM 835 N THR A 59 -8.527 -5.045 5.269 1.00 1.81 N ATOM 836 CA THR A 59 -8.531 -6.498 5.260 1.00 1.80 C ATOM 837 C THR A 59 -9.584 -7.021 4.281 1.00 1.73 C ATOM 838 O THR A 59 -10.756 -6.657 4.370 1.00 3.35 O ATOM 839 CB THR A 59 -8.745 -6.980 6.697 1.00 2.34 C ATOM 840 OG1 THR A 59 -10.157 -6.910 6.880 1.00 2.71 O ATOM 841 CG2 THR A 59 -8.187 -6.000 7.732 1.00 4.29 C ATOM 0 H THR A 59 -7.628 -4.620 5.042 1.00 1.81 H new ATOM 0 HA THR A 59 -7.579 -6.894 4.908 1.00 1.80 H new ATOM 0 HB THR A 59 -8.273 -7.954 6.827 1.00 2.34 H new ATOM 0 HG1 THR A 59 -10.556 -6.390 6.152 1.00 2.71 H new ATOM 0 HG21 THR A 59 -8.365 -6.389 8.734 1.00 4.29 H new ATOM 0 HG22 THR A 59 -7.115 -5.876 7.575 1.00 4.29 H new ATOM 0 HG23 THR A 59 -8.683 -5.035 7.624 1.00 4.29 H new ATOM 849 N ASP A 60 -9.129 -7.868 3.369 1.00 1.34 N ATOM 850 CA ASP A 60 -10.018 -8.445 2.375 1.00 1.35 C ATOM 851 C ASP A 60 -9.200 -8.866 1.152 1.00 1.07 C ATOM 852 O ASP A 60 -9.622 -9.734 0.388 1.00 1.29 O ATOM 853 CB ASP A 60 -11.065 -7.429 1.916 1.00 1.62 C ATOM 854 CG ASP A 60 -12.490 -7.709 2.398 1.00 2.65 C ATOM 855 OD1 ASP A 60 -12.650 -7.887 3.625 1.00 3.77 O ATOM 856 OD2 ASP A 60 -13.388 -7.738 1.528 1.00 2.99 O ATOM 0 H ASP A 60 -8.157 -8.168 3.298 1.00 1.34 H new ATOM 0 HA ASP A 60 -10.520 -9.300 2.827 1.00 1.35 H new ATOM 0 HB2 ASP A 60 -10.767 -6.440 2.264 1.00 1.62 H new ATOM 0 HB3 ASP A 60 -11.065 -7.397 0.826 1.00 1.62 H new ATOM 861 N PHE A 61 -8.046 -8.233 1.003 1.00 0.97 N ATOM 862 CA PHE A 61 -7.166 -8.531 -0.114 1.00 1.34 C ATOM 863 C PHE A 61 -5.909 -9.264 0.358 1.00 1.67 C ATOM 864 O PHE A 61 -5.731 -10.447 0.071 1.00 2.27 O ATOM 865 CB PHE A 61 -6.760 -7.192 -0.733 1.00 1.31 C ATOM 866 CG PHE A 61 -6.914 -7.137 -2.254 1.00 1.50 C ATOM 867 CD1 PHE A 61 -6.433 -8.150 -3.024 1.00 2.05 C ATOM 868 CD2 PHE A 61 -7.533 -6.075 -2.836 1.00 2.43 C ATOM 869 CE1 PHE A 61 -6.577 -8.098 -4.435 1.00 2.43 C ATOM 870 CE2 PHE A 61 -7.678 -6.023 -4.248 1.00 2.70 C ATOM 871 CZ PHE A 61 -7.196 -7.036 -5.018 1.00 2.29 C ATOM 0 H PHE A 61 -7.700 -7.514 1.638 1.00 0.97 H new ATOM 0 HA PHE A 61 -7.679 -9.172 -0.831 1.00 1.34 H new ATOM 0 HB2 PHE A 61 -7.363 -6.400 -0.288 1.00 1.31 H new ATOM 0 HB3 PHE A 61 -5.721 -6.985 -0.476 1.00 1.31 H new ATOM 0 HD1 PHE A 61 -5.942 -8.993 -2.562 1.00 2.05 H new ATOM 0 HD2 PHE A 61 -7.914 -5.271 -2.224 1.00 2.43 H new ATOM 0 HE1 PHE A 61 -6.195 -8.902 -5.046 1.00 2.43 H new ATOM 0 HE2 PHE A 61 -8.170 -5.180 -4.710 1.00 2.70 H new ATOM 0 HZ PHE A 61 -7.305 -6.997 -6.092 1.00 2.29 H new ATOM 881 N LEU A 62 -5.070 -8.531 1.075 1.00 1.50 N ATOM 882 CA LEU A 62 -3.835 -9.097 1.590 1.00 1.99 C ATOM 883 C LEU A 62 -4.146 -10.394 2.340 1.00 2.02 C ATOM 884 O LEU A 62 -5.172 -10.496 3.011 1.00 2.14 O ATOM 885 CB LEU A 62 -3.083 -8.065 2.433 1.00 2.31 C ATOM 886 CG LEU A 62 -3.861 -7.461 3.604 1.00 1.71 C ATOM 887 CD1 LEU A 62 -3.885 -8.417 4.798 1.00 3.17 C ATOM 888 CD2 LEU A 62 -3.304 -6.086 3.981 1.00 1.83 C ATOM 0 H LEU A 62 -5.221 -7.550 1.311 1.00 1.50 H new ATOM 0 HA LEU A 62 -3.164 -9.355 0.770 1.00 1.99 H new ATOM 0 HB2 LEU A 62 -2.180 -8.534 2.825 1.00 2.31 H new ATOM 0 HB3 LEU A 62 -2.763 -7.254 1.779 1.00 2.31 H new ATOM 0 HG LEU A 62 -4.894 -7.315 3.289 1.00 1.71 H new ATOM 0 HD11 LEU A 62 -4.444 -7.963 5.616 1.00 3.17 H new ATOM 0 HD12 LEU A 62 -4.364 -9.352 4.506 1.00 3.17 H new ATOM 0 HD13 LEU A 62 -2.864 -8.618 5.124 1.00 3.17 H new ATOM 0 HD21 LEU A 62 -3.875 -5.679 4.816 1.00 1.83 H new ATOM 0 HD22 LEU A 62 -2.258 -6.184 4.270 1.00 1.83 H new ATOM 0 HD23 LEU A 62 -3.383 -5.415 3.126 1.00 1.83 H new ATOM 900 N SER A 63 -3.242 -11.352 2.201 1.00 2.38 N ATOM 901 CA SER A 63 -3.407 -12.638 2.856 1.00 2.64 C ATOM 902 C SER A 63 -2.785 -12.597 4.254 1.00 1.72 C ATOM 903 O SER A 63 -2.105 -13.536 4.662 1.00 2.54 O ATOM 904 CB SER A 63 -2.780 -13.762 2.030 1.00 3.83 C ATOM 905 OG SER A 63 -3.528 -14.039 0.849 1.00 4.75 O ATOM 0 H SER A 63 -2.392 -11.263 1.644 1.00 2.38 H new ATOM 0 HA SER A 63 -4.474 -12.841 2.945 1.00 2.64 H new ATOM 0 HB2 SER A 63 -1.761 -13.486 1.757 1.00 3.83 H new ATOM 0 HB3 SER A 63 -2.714 -14.665 2.637 1.00 3.83 H new ATOM 0 HG SER A 63 -3.094 -14.761 0.349 1.00 4.75 H new ATOM 911 N ILE A 64 -3.043 -11.498 4.949 1.00 1.91 N ATOM 912 CA ILE A 64 -2.516 -11.321 6.292 1.00 2.89 C ATOM 913 C ILE A 64 -1.157 -12.013 6.397 1.00 2.20 C ATOM 914 O ILE A 64 -1.072 -13.167 6.814 1.00 2.45 O ATOM 915 CB ILE A 64 -3.532 -11.801 7.331 1.00 4.57 C ATOM 916 CG1 ILE A 64 -3.982 -13.233 7.039 1.00 4.99 C ATOM 917 CG2 ILE A 64 -4.716 -10.836 7.428 1.00 6.46 C ATOM 918 CD1 ILE A 64 -4.346 -13.969 8.331 1.00 6.39 C ATOM 0 H ILE A 64 -3.610 -10.722 4.607 1.00 1.91 H new ATOM 0 HA ILE A 64 -2.352 -10.264 6.502 1.00 2.89 H new ATOM 0 HB ILE A 64 -3.044 -11.810 8.306 1.00 4.57 H new ATOM 0 HG12 ILE A 64 -4.843 -13.218 6.370 1.00 4.99 H new ATOM 0 HG13 ILE A 64 -3.186 -13.770 6.523 1.00 4.99 H new ATOM 0 HG21 ILE A 64 -5.423 -11.201 8.173 1.00 6.46 H new ATOM 0 HG22 ILE A 64 -4.358 -9.849 7.720 1.00 6.46 H new ATOM 0 HG23 ILE A 64 -5.212 -10.770 6.460 1.00 6.46 H new ATOM 0 HD11 ILE A 64 -4.663 -14.985 8.094 1.00 6.39 H new ATOM 0 HD12 ILE A 64 -3.476 -14.004 8.987 1.00 6.39 H new ATOM 0 HD13 ILE A 64 -5.159 -13.443 8.833 1.00 6.39 H new ATOM 930 N ARG A 65 -0.123 -11.278 6.012 1.00 1.68 N ATOM 931 CA ARG A 65 1.230 -11.805 6.058 1.00 1.35 C ATOM 932 C ARG A 65 1.857 -11.538 7.427 1.00 1.44 C ATOM 933 O ARG A 65 2.813 -12.208 7.817 1.00 2.69 O ATOM 934 CB ARG A 65 2.104 -11.175 4.972 1.00 1.28 C ATOM 935 CG ARG A 65 3.543 -11.687 5.060 1.00 1.53 C ATOM 936 CD ARG A 65 4.034 -12.179 3.698 1.00 1.78 C ATOM 937 NE ARG A 65 5.099 -13.191 3.878 1.00 2.27 N ATOM 938 CZ ARG A 65 5.493 -14.047 2.925 1.00 2.80 C ATOM 939 NH1 ARG A 65 4.911 -14.018 1.717 1.00 3.66 N ATOM 940 NH2 ARG A 65 6.466 -14.931 3.178 1.00 3.44 N ATOM 0 H ARG A 65 -0.196 -10.321 5.667 1.00 1.68 H new ATOM 0 HA ARG A 65 1.173 -12.880 5.884 1.00 1.35 H new ATOM 0 HB2 ARG A 65 1.692 -11.405 3.990 1.00 1.28 H new ATOM 0 HB3 ARG A 65 2.093 -10.090 5.076 1.00 1.28 H new ATOM 0 HG2 ARG A 65 4.195 -10.891 5.420 1.00 1.53 H new ATOM 0 HG3 ARG A 65 3.600 -12.498 5.786 1.00 1.53 H new ATOM 0 HD2 ARG A 65 3.204 -12.609 3.137 1.00 1.78 H new ATOM 0 HD3 ARG A 65 4.413 -11.340 3.114 1.00 1.78 H new ATOM 0 HE ARG A 65 5.563 -13.240 4.785 1.00 2.27 H new ATOM 0 HH11 ARG A 65 4.169 -13.345 1.524 1.00 3.66 H new ATOM 0 HH12 ARG A 65 5.210 -14.669 0.991 1.00 3.66 H new ATOM 0 HH21 ARG A 65 6.908 -14.954 4.097 1.00 3.44 H new ATOM 0 HH22 ARG A 65 6.765 -15.582 2.452 1.00 3.44 H new ATOM 954 N VAL A 66 1.295 -10.558 8.120 1.00 1.64 N ATOM 955 CA VAL A 66 1.788 -10.195 9.438 1.00 1.72 C ATOM 956 C VAL A 66 3.238 -9.720 9.322 1.00 1.65 C ATOM 957 O VAL A 66 4.125 -10.500 8.980 1.00 2.23 O ATOM 958 CB VAL A 66 1.619 -11.371 10.403 1.00 2.36 C ATOM 959 CG1 VAL A 66 2.245 -11.058 11.763 1.00 3.03 C ATOM 960 CG2 VAL A 66 0.144 -11.751 10.551 1.00 3.31 C ATOM 0 H VAL A 66 0.503 -10.004 7.793 1.00 1.64 H new ATOM 0 HA VAL A 66 1.207 -9.369 9.849 1.00 1.72 H new ATOM 0 HB VAL A 66 2.145 -12.228 9.982 1.00 2.36 H new ATOM 0 HG11 VAL A 66 2.111 -11.910 12.430 1.00 3.03 H new ATOM 0 HG12 VAL A 66 3.309 -10.860 11.637 1.00 3.03 H new ATOM 0 HG13 VAL A 66 1.761 -10.181 12.193 1.00 3.03 H new ATOM 0 HG21 VAL A 66 0.052 -12.589 11.242 1.00 3.31 H new ATOM 0 HG22 VAL A 66 -0.414 -10.899 10.938 1.00 3.31 H new ATOM 0 HG23 VAL A 66 -0.258 -12.036 9.579 1.00 3.31 H new ATOM 970 N TYR A 67 3.433 -8.443 9.614 1.00 1.37 N ATOM 971 CA TYR A 67 4.761 -7.854 9.547 1.00 1.67 C ATOM 972 C TYR A 67 4.971 -6.848 10.680 1.00 1.75 C ATOM 973 O TYR A 67 5.880 -7.005 11.494 1.00 2.33 O ATOM 974 CB TYR A 67 4.828 -7.118 8.208 1.00 1.83 C ATOM 975 CG TYR A 67 5.845 -7.704 7.226 1.00 2.08 C ATOM 976 CD1 TYR A 67 5.596 -8.917 6.616 1.00 2.63 C ATOM 977 CD2 TYR A 67 7.011 -7.020 6.951 1.00 2.85 C ATOM 978 CE1 TYR A 67 6.553 -9.468 5.692 1.00 2.99 C ATOM 979 CE2 TYR A 67 7.969 -7.571 6.028 1.00 3.27 C ATOM 980 CZ TYR A 67 7.692 -8.768 5.444 1.00 2.95 C ATOM 981 OH TYR A 67 8.596 -9.290 4.571 1.00 3.48 O ATOM 0 H TYR A 67 2.695 -7.799 9.898 1.00 1.37 H new ATOM 0 HA TYR A 67 5.528 -8.623 9.640 1.00 1.67 H new ATOM 0 HB2 TYR A 67 3.841 -7.135 7.746 1.00 1.83 H new ATOM 0 HB3 TYR A 67 5.076 -6.073 8.392 1.00 1.83 H new ATOM 0 HD1 TYR A 67 4.683 -9.453 6.832 1.00 2.63 H new ATOM 0 HD2 TYR A 67 7.205 -6.071 7.428 1.00 2.85 H new ATOM 0 HE1 TYR A 67 6.370 -10.416 5.207 1.00 2.99 H new ATOM 0 HE2 TYR A 67 8.886 -7.046 5.805 1.00 3.27 H new ATOM 0 HH TYR A 67 9.361 -8.682 4.489 1.00 3.48 H new ATOM 991 N LEU A 68 4.117 -5.836 10.697 1.00 1.50 N ATOM 992 CA LEU A 68 4.198 -4.804 11.716 1.00 1.70 C ATOM 993 C LEU A 68 4.516 -5.450 13.065 1.00 2.27 C ATOM 994 O LEU A 68 4.080 -6.566 13.342 1.00 3.02 O ATOM 995 CB LEU A 68 2.923 -3.957 11.725 1.00 1.66 C ATOM 996 CG LEU A 68 3.047 -2.551 11.135 1.00 1.84 C ATOM 997 CD1 LEU A 68 4.039 -1.705 11.936 1.00 3.24 C ATOM 998 CD2 LEU A 68 3.414 -2.611 9.650 1.00 1.80 C ATOM 0 H LEU A 68 3.364 -5.709 10.020 1.00 1.50 H new ATOM 0 HA LEU A 68 5.010 -4.112 11.493 1.00 1.70 H new ATOM 0 HB2 LEU A 68 2.150 -4.494 11.174 1.00 1.66 H new ATOM 0 HB3 LEU A 68 2.577 -3.868 12.755 1.00 1.66 H new ATOM 0 HG LEU A 68 2.075 -2.063 11.208 1.00 1.84 H new ATOM 0 HD11 LEU A 68 4.108 -0.711 11.495 1.00 3.24 H new ATOM 0 HD12 LEU A 68 3.696 -1.622 12.967 1.00 3.24 H new ATOM 0 HD13 LEU A 68 5.020 -2.179 11.917 1.00 3.24 H new ATOM 0 HD21 LEU A 68 3.496 -1.599 9.254 1.00 1.80 H new ATOM 0 HD22 LEU A 68 4.368 -3.125 9.531 1.00 1.80 H new ATOM 0 HD23 LEU A 68 2.640 -3.152 9.105 1.00 1.80 H new