USER MOD reduce.3.24.130724 H: found=0, std=0, add=493, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 495 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 2 ASN : amide:sc= 0 X(o=0,f=-0.43) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ -146:sc= 1.23 (180deg=0.42) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot 180:sc= -0.0314 USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=-0.17) USER MOD Single : A 18 SER OG : rot -60:sc= 1.28 USER MOD Single : A 20 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 22 GLN : amide:sc= -0.346 X(o=-0.35,f=-0.69) USER MOD Single : A 27 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.00379) USER MOD Single : A 37 THR OG1 : rot -76:sc= 0.00407 USER MOD Single : A 40 THR OG1 : rot -169:sc= 2.22 USER MOD Single : A 45 SER OG : rot 30:sc= 0.226 USER MOD Single : A 47 THR OG1 : rot 180:sc= -0.661 USER MOD Single : A 54 THR OG1 : rot 180:sc= 0.0592 USER MOD Single : A 62 SER OG : rot 180:sc= 0 USER MOD Single : A 66 MET CE :methyl 156:sc= -3.96! (180deg=-6.21!) USER MOD Single : A 67 THR OG1 : rot 180:sc= 0 USER MOD Single : A 71 TYR OH : rot -130:sc= -1.39 USER MOD ----------------------------------------------------------------- ATOM 8 N ASN A 2 9.012 7.752 -6.165 1.00 0.45 N ATOM 9 CA ASN A 2 9.480 6.497 -6.736 1.00 0.32 C ATOM 10 C ASN A 2 8.671 5.345 -6.176 1.00 0.22 C ATOM 11 O ASN A 2 8.257 5.369 -5.014 1.00 0.22 O ATOM 12 CB ASN A 2 10.962 6.265 -6.435 1.00 0.41 C ATOM 13 CG ASN A 2 11.855 7.389 -6.930 1.00 1.21 C ATOM 14 OD1 ASN A 2 11.545 8.064 -7.911 1.00 2.00 O ATOM 15 ND2 ASN A 2 12.975 7.593 -6.255 1.00 1.83 N ATOM 0 HA ASN A 2 9.352 6.554 -7.817 1.00 0.32 H new ATOM 0 HB2 ASN A 2 11.094 6.151 -5.359 1.00 0.41 H new ATOM 0 HB3 ASN A 2 11.278 5.329 -6.896 1.00 0.41 H new ATOM 0 HD21 ASN A 2 13.617 8.332 -6.543 1.00 1.83 H new ATOM 0 HD22 ASN A 2 13.196 7.012 -5.447 1.00 1.83 H new ATOM 22 N ALA A 3 8.435 4.346 -7.009 1.00 0.18 N ATOM 23 CA ALA A 3 7.656 3.193 -6.610 1.00 0.14 C ATOM 24 C ALA A 3 8.489 2.269 -5.737 1.00 0.15 C ATOM 25 O ALA A 3 9.474 1.682 -6.184 1.00 0.24 O ATOM 26 CB ALA A 3 7.126 2.469 -7.832 1.00 0.17 C ATOM 0 H ALA A 3 8.775 4.313 -7.970 1.00 0.18 H new ATOM 0 HA ALA A 3 6.802 3.528 -6.022 1.00 0.14 H new ATOM 0 HB1 ALA A 3 6.542 1.604 -7.518 1.00 0.17 H new ATOM 0 HB2 ALA A 3 6.493 3.144 -8.409 1.00 0.17 H new ATOM 0 HB3 ALA A 3 7.961 2.138 -8.449 1.00 0.17 H new ATOM 32 N ILE A 4 8.076 2.151 -4.491 1.00 0.10 N ATOM 33 CA ILE A 4 8.841 1.446 -3.481 1.00 0.10 C ATOM 34 C ILE A 4 8.398 -0.010 -3.361 1.00 0.09 C ATOM 35 O ILE A 4 9.082 -0.832 -2.750 1.00 0.11 O ATOM 36 CB ILE A 4 8.692 2.141 -2.115 1.00 0.11 C ATOM 37 CG1 ILE A 4 7.281 1.956 -1.560 1.00 0.12 C ATOM 38 CG2 ILE A 4 9.024 3.616 -2.244 1.00 0.14 C ATOM 39 CD1 ILE A 4 7.077 2.556 -0.185 1.00 0.15 C ATOM 0 H ILE A 4 7.198 2.542 -4.149 1.00 0.10 H new ATOM 0 HA ILE A 4 9.887 1.464 -3.789 1.00 0.10 H new ATOM 0 HB ILE A 4 9.391 1.682 -1.416 1.00 0.11 H new ATOM 0 HG12 ILE A 4 6.568 2.406 -2.251 1.00 0.12 H new ATOM 0 HG13 ILE A 4 7.055 0.891 -1.517 1.00 0.12 H new ATOM 0 HG21 ILE A 4 8.916 4.100 -1.273 1.00 0.14 H new ATOM 0 HG22 ILE A 4 10.050 3.729 -2.593 1.00 0.14 H new ATOM 0 HG23 ILE A 4 8.345 4.081 -2.958 1.00 0.14 H new ATOM 0 HD11 ILE A 4 6.051 2.383 0.139 1.00 0.15 H new ATOM 0 HD12 ILE A 4 7.764 2.090 0.521 1.00 0.15 H new ATOM 0 HD13 ILE A 4 7.269 3.628 -0.224 1.00 0.15 H new ATOM 51 N GLY A 5 7.248 -0.322 -3.935 1.00 0.09 N ATOM 52 CA GLY A 5 6.740 -1.677 -3.886 1.00 0.09 C ATOM 53 C GLY A 5 5.571 -1.870 -4.812 1.00 0.08 C ATOM 54 O GLY A 5 5.130 -0.923 -5.459 1.00 0.10 O ATOM 0 H GLY A 5 6.655 0.340 -4.435 1.00 0.09 H new ATOM 0 HA2 GLY A 5 7.535 -2.373 -4.154 1.00 0.09 H new ATOM 0 HA3 GLY A 5 6.439 -1.915 -2.866 1.00 0.09 H new ATOM 58 N PHE A 6 5.069 -3.090 -4.877 1.00 0.08 N ATOM 59 CA PHE A 6 4.014 -3.435 -5.814 1.00 0.08 C ATOM 60 C PHE A 6 3.044 -4.430 -5.194 1.00 0.09 C ATOM 61 O PHE A 6 3.415 -5.220 -4.326 1.00 0.10 O ATOM 62 CB PHE A 6 4.623 -4.018 -7.086 1.00 0.09 C ATOM 63 CG PHE A 6 5.494 -3.037 -7.819 1.00 0.11 C ATOM 64 CD1 PHE A 6 4.939 -2.197 -8.765 1.00 0.15 C ATOM 65 CD2 PHE A 6 6.858 -2.937 -7.550 1.00 0.13 C ATOM 66 CE1 PHE A 6 5.717 -1.278 -9.439 1.00 0.18 C ATOM 67 CE2 PHE A 6 7.639 -2.018 -8.224 1.00 0.16 C ATOM 68 CZ PHE A 6 7.069 -1.189 -9.170 1.00 0.20 C ATOM 0 H PHE A 6 5.377 -3.863 -4.288 1.00 0.08 H new ATOM 0 HA PHE A 6 3.461 -2.529 -6.062 1.00 0.08 H new ATOM 0 HB2 PHE A 6 5.212 -4.899 -6.830 1.00 0.09 H new ATOM 0 HB3 PHE A 6 3.823 -4.350 -7.747 1.00 0.09 H new ATOM 0 HD1 PHE A 6 3.882 -2.260 -8.980 1.00 0.15 H new ATOM 0 HD2 PHE A 6 7.307 -3.582 -6.810 1.00 0.13 H new ATOM 0 HE1 PHE A 6 5.269 -0.629 -10.177 1.00 0.18 H new ATOM 0 HE2 PHE A 6 8.695 -1.948 -8.011 1.00 0.16 H new ATOM 0 HZ PHE A 6 7.679 -0.472 -9.699 1.00 0.20 H new ATOM 78 N ILE A 7 1.803 -4.378 -5.639 1.00 0.09 N ATOM 79 CA ILE A 7 0.751 -5.236 -5.092 1.00 0.09 C ATOM 80 C ILE A 7 0.831 -6.645 -5.656 1.00 0.11 C ATOM 81 O ILE A 7 0.792 -6.838 -6.871 1.00 0.14 O ATOM 82 CB ILE A 7 -0.649 -4.683 -5.404 1.00 0.10 C ATOM 83 CG1 ILE A 7 -0.725 -3.197 -5.081 1.00 0.11 C ATOM 84 CG2 ILE A 7 -1.713 -5.453 -4.637 1.00 0.10 C ATOM 85 CD1 ILE A 7 -0.516 -2.859 -3.628 1.00 0.11 C ATOM 0 H ILE A 7 1.491 -3.751 -6.380 1.00 0.09 H new ATOM 0 HA ILE A 7 0.909 -5.257 -4.014 1.00 0.09 H new ATOM 0 HB ILE A 7 -0.836 -4.811 -6.470 1.00 0.10 H new ATOM 0 HG12 ILE A 7 0.023 -2.671 -5.674 1.00 0.11 H new ATOM 0 HG13 ILE A 7 -1.700 -2.821 -5.391 1.00 0.11 H new ATOM 0 HG21 ILE A 7 -2.697 -5.046 -4.872 1.00 0.10 H new ATOM 0 HG22 ILE A 7 -1.678 -6.504 -4.922 1.00 0.10 H new ATOM 0 HG23 ILE A 7 -1.528 -5.361 -3.567 1.00 0.10 H new ATOM 0 HD11 ILE A 7 -0.587 -1.780 -3.492 1.00 0.11 H new ATOM 0 HD12 ILE A 7 -1.279 -3.352 -3.026 1.00 0.11 H new ATOM 0 HD13 ILE A 7 0.470 -3.200 -3.313 1.00 0.11 H new ATOM 97 N THR A 8 0.923 -7.624 -4.769 1.00 0.12 N ATOM 98 CA THR A 8 0.961 -9.023 -5.174 1.00 0.15 C ATOM 99 C THR A 8 -0.295 -9.756 -4.708 1.00 0.16 C ATOM 100 O THR A 8 -0.722 -10.743 -5.311 1.00 0.20 O ATOM 101 CB THR A 8 2.218 -9.695 -4.602 1.00 0.16 C ATOM 102 OG1 THR A 8 2.245 -9.542 -3.178 1.00 0.17 O ATOM 103 CG2 THR A 8 3.463 -9.063 -5.198 1.00 0.17 C ATOM 0 H THR A 8 0.973 -7.476 -3.761 1.00 0.12 H new ATOM 0 HA THR A 8 0.995 -9.072 -6.262 1.00 0.15 H new ATOM 0 HB THR A 8 2.195 -10.755 -4.855 1.00 0.16 H new ATOM 0 HG1 THR A 8 3.048 -9.974 -2.818 1.00 0.17 H new ATOM 0 HG21 THR A 8 4.349 -9.546 -4.786 1.00 0.17 H new ATOM 0 HG22 THR A 8 3.452 -9.188 -6.281 1.00 0.17 H new ATOM 0 HG23 THR A 8 3.483 -8.001 -4.955 1.00 0.17 H new ATOM 111 N LYS A 9 -0.888 -9.249 -3.640 1.00 0.15 N ATOM 112 CA LYS A 9 -2.158 -9.753 -3.135 1.00 0.17 C ATOM 113 C LYS A 9 -3.028 -8.576 -2.740 1.00 0.14 C ATOM 114 O LYS A 9 -2.534 -7.596 -2.197 1.00 0.17 O ATOM 115 CB LYS A 9 -1.950 -10.683 -1.936 1.00 0.22 C ATOM 116 CG LYS A 9 -3.239 -11.058 -1.221 1.00 0.33 C ATOM 117 CD LYS A 9 -4.181 -11.878 -2.090 1.00 1.11 C ATOM 118 CE LYS A 9 -5.523 -12.067 -1.396 1.00 1.47 C ATOM 119 NZ LYS A 9 -6.496 -12.815 -2.231 1.00 2.36 N ATOM 0 H LYS A 9 -0.504 -8.476 -3.097 1.00 0.15 H new ATOM 0 HA LYS A 9 -2.646 -10.332 -3.919 1.00 0.17 H new ATOM 0 HB2 LYS A 9 -1.455 -11.593 -2.275 1.00 0.22 H new ATOM 0 HB3 LYS A 9 -1.278 -10.201 -1.226 1.00 0.22 H new ATOM 0 HG2 LYS A 9 -2.998 -11.624 -0.321 1.00 0.33 H new ATOM 0 HG3 LYS A 9 -3.748 -10.149 -0.900 1.00 0.33 H new ATOM 0 HD2 LYS A 9 -4.328 -11.379 -3.048 1.00 1.11 H new ATOM 0 HD3 LYS A 9 -3.735 -12.850 -2.302 1.00 1.11 H new ATOM 0 HE2 LYS A 9 -5.371 -12.599 -0.457 1.00 1.47 H new ATOM 0 HE3 LYS A 9 -5.939 -11.091 -1.145 1.00 1.47 H new ATOM 0 HZ1 LYS A 9 -7.456 -12.457 -2.050 1.00 2.36 H new ATOM 0 HZ2 LYS A 9 -6.262 -12.686 -3.236 1.00 2.36 H new ATOM 0 HZ3 LYS A 9 -6.453 -13.826 -1.992 1.00 2.36 H new ATOM 133 N LEU A 10 -4.306 -8.657 -3.041 1.00 0.13 N ATOM 134 CA LEU A 10 -5.230 -7.604 -2.689 1.00 0.13 C ATOM 135 C LEU A 10 -6.625 -8.169 -2.518 1.00 0.13 C ATOM 136 O LEU A 10 -7.015 -9.106 -3.215 1.00 0.17 O ATOM 137 CB LEU A 10 -5.207 -6.518 -3.764 1.00 0.13 C ATOM 138 CG LEU A 10 -6.233 -5.399 -3.603 1.00 0.16 C ATOM 139 CD1 LEU A 10 -5.652 -4.097 -4.109 1.00 0.20 C ATOM 140 CD2 LEU A 10 -7.518 -5.723 -4.356 1.00 0.18 C ATOM 0 H LEU A 10 -4.729 -9.445 -3.531 1.00 0.13 H new ATOM 0 HA LEU A 10 -4.927 -7.159 -1.741 1.00 0.13 H new ATOM 0 HB2 LEU A 10 -4.212 -6.073 -3.782 1.00 0.13 H new ATOM 0 HB3 LEU A 10 -5.362 -6.991 -4.734 1.00 0.13 H new ATOM 0 HG LEU A 10 -6.474 -5.303 -2.544 1.00 0.16 H new ATOM 0 HD11 LEU A 10 -6.387 -3.301 -3.992 1.00 0.20 H new ATOM 0 HD12 LEU A 10 -4.757 -3.851 -3.537 1.00 0.20 H new ATOM 0 HD13 LEU A 10 -5.392 -4.200 -5.163 1.00 0.20 H new ATOM 0 HD21 LEU A 10 -8.232 -4.910 -4.225 1.00 0.18 H new ATOM 0 HD22 LEU A 10 -7.297 -5.845 -5.417 1.00 0.18 H new ATOM 0 HD23 LEU A 10 -7.945 -6.647 -3.966 1.00 0.18 H new ATOM 152 N ASP A 11 -7.362 -7.607 -1.580 1.00 0.14 N ATOM 153 CA ASP A 11 -8.725 -8.039 -1.323 1.00 0.16 C ATOM 154 C ASP A 11 -9.530 -6.921 -0.684 1.00 0.16 C ATOM 155 O ASP A 11 -8.964 -6.015 -0.068 1.00 0.19 O ATOM 156 CB ASP A 11 -8.740 -9.259 -0.401 1.00 0.25 C ATOM 157 CG ASP A 11 -9.351 -10.480 -1.060 1.00 1.08 C ATOM 158 OD1 ASP A 11 -8.644 -11.500 -1.212 1.00 1.94 O ATOM 159 OD2 ASP A 11 -10.543 -10.427 -1.426 1.00 1.41 O ATOM 0 H ASP A 11 -7.040 -6.847 -0.980 1.00 0.14 H new ATOM 0 HA ASP A 11 -9.175 -8.305 -2.279 1.00 0.16 H new ATOM 0 HB2 ASP A 11 -7.720 -9.489 -0.092 1.00 0.25 H new ATOM 0 HB3 ASP A 11 -9.300 -9.020 0.503 1.00 0.25 H new ATOM 164 N GLY A 12 -10.846 -6.990 -0.841 1.00 0.23 N ATOM 165 CA GLY A 12 -11.733 -6.032 -0.214 1.00 0.23 C ATOM 166 C GLY A 12 -11.686 -4.670 -0.873 1.00 0.20 C ATOM 167 O GLY A 12 -11.328 -4.548 -2.044 1.00 0.27 O ATOM 0 H GLY A 12 -11.318 -7.702 -1.399 1.00 0.23 H new ATOM 0 HA2 GLY A 12 -12.754 -6.412 -0.249 1.00 0.23 H new ATOM 0 HA3 GLY A 12 -11.466 -5.931 0.838 1.00 0.23 H new ATOM 171 N SER A 13 -12.038 -3.645 -0.115 1.00 0.18 N ATOM 172 CA SER A 13 -12.043 -2.287 -0.624 1.00 0.18 C ATOM 173 C SER A 13 -10.773 -1.583 -0.180 1.00 0.15 C ATOM 174 O SER A 13 -10.449 -1.569 1.009 1.00 0.19 O ATOM 175 CB SER A 13 -13.276 -1.532 -0.122 1.00 0.23 C ATOM 176 OG SER A 13 -13.326 -0.218 -0.655 1.00 1.16 O ATOM 0 H SER A 13 -12.325 -3.730 0.860 1.00 0.18 H new ATOM 0 HA SER A 13 -12.081 -2.310 -1.713 1.00 0.18 H new ATOM 0 HB2 SER A 13 -14.178 -2.076 -0.403 1.00 0.23 H new ATOM 0 HB3 SER A 13 -13.258 -1.485 0.967 1.00 0.23 H new ATOM 0 HG SER A 13 -14.124 0.241 -0.319 1.00 1.16 H new ATOM 182 N VAL A 14 -10.041 -1.028 -1.132 1.00 0.13 N ATOM 183 CA VAL A 14 -8.773 -0.385 -0.828 1.00 0.12 C ATOM 184 C VAL A 14 -8.591 0.904 -1.632 1.00 0.11 C ATOM 185 O VAL A 14 -9.156 1.074 -2.715 1.00 0.13 O ATOM 186 CB VAL A 14 -7.566 -1.310 -1.093 1.00 0.16 C ATOM 187 CG1 VAL A 14 -7.774 -2.689 -0.482 1.00 0.19 C ATOM 188 CG2 VAL A 14 -7.299 -1.408 -2.578 1.00 0.20 C ATOM 0 H VAL A 14 -10.301 -1.010 -2.118 1.00 0.13 H new ATOM 0 HA VAL A 14 -8.807 -0.151 0.236 1.00 0.12 H new ATOM 0 HB VAL A 14 -6.692 -0.873 -0.611 1.00 0.16 H new ATOM 0 HG11 VAL A 14 -6.905 -3.313 -0.688 1.00 0.19 H new ATOM 0 HG12 VAL A 14 -7.905 -2.593 0.596 1.00 0.19 H new ATOM 0 HG13 VAL A 14 -8.662 -3.149 -0.916 1.00 0.19 H new ATOM 0 HG21 VAL A 14 -6.445 -2.063 -2.752 1.00 0.20 H new ATOM 0 HG22 VAL A 14 -8.177 -1.815 -3.079 1.00 0.20 H new ATOM 0 HG23 VAL A 14 -7.082 -0.416 -2.975 1.00 0.20 H new ATOM 198 N THR A 15 -7.815 1.802 -1.061 1.00 0.10 N ATOM 199 CA THR A 15 -7.488 3.084 -1.661 1.00 0.10 C ATOM 200 C THR A 15 -6.123 3.531 -1.160 1.00 0.10 C ATOM 201 O THR A 15 -5.656 3.034 -0.143 1.00 0.10 O ATOM 202 CB THR A 15 -8.551 4.149 -1.317 1.00 0.13 C ATOM 203 OG1 THR A 15 -9.463 3.629 -0.335 1.00 0.17 O ATOM 204 CG2 THR A 15 -9.317 4.567 -2.563 1.00 0.17 C ATOM 0 H THR A 15 -7.384 1.660 -0.148 1.00 0.10 H new ATOM 0 HA THR A 15 -7.470 2.970 -2.745 1.00 0.10 H new ATOM 0 HB THR A 15 -8.044 5.025 -0.912 1.00 0.13 H new ATOM 0 HG1 THR A 15 -10.134 4.310 -0.119 1.00 0.17 H new ATOM 0 HG21 THR A 15 -10.061 5.318 -2.298 1.00 0.17 H new ATOM 0 HG22 THR A 15 -8.624 4.985 -3.293 1.00 0.17 H new ATOM 0 HG23 THR A 15 -9.816 3.698 -2.992 1.00 0.17 H new ATOM 212 N VAL A 16 -5.461 4.418 -1.877 1.00 0.10 N ATOM 213 CA VAL A 16 -4.206 4.970 -1.402 1.00 0.11 C ATOM 214 C VAL A 16 -4.211 6.487 -1.556 1.00 0.11 C ATOM 215 O VAL A 16 -4.601 7.019 -2.587 1.00 0.12 O ATOM 216 CB VAL A 16 -2.983 4.346 -2.127 1.00 0.12 C ATOM 217 CG1 VAL A 16 -2.597 5.119 -3.375 1.00 0.12 C ATOM 218 CG2 VAL A 16 -1.796 4.254 -1.187 1.00 0.16 C ATOM 0 H VAL A 16 -5.768 4.770 -2.784 1.00 0.10 H new ATOM 0 HA VAL A 16 -4.111 4.719 -0.346 1.00 0.11 H new ATOM 0 HB VAL A 16 -3.277 3.344 -2.439 1.00 0.12 H new ATOM 0 HG11 VAL A 16 -1.737 4.643 -3.846 1.00 0.12 H new ATOM 0 HG12 VAL A 16 -3.435 5.126 -4.072 1.00 0.12 H new ATOM 0 HG13 VAL A 16 -2.342 6.143 -3.104 1.00 0.12 H new ATOM 0 HG21 VAL A 16 -0.949 3.814 -1.713 1.00 0.16 H new ATOM 0 HG22 VAL A 16 -1.529 5.252 -0.839 1.00 0.16 H new ATOM 0 HG23 VAL A 16 -2.056 3.630 -0.332 1.00 0.16 H new ATOM 228 N GLN A 17 -3.829 7.176 -0.507 1.00 0.12 N ATOM 229 CA GLN A 17 -3.755 8.620 -0.531 1.00 0.12 C ATOM 230 C GLN A 17 -2.331 9.047 -0.803 1.00 0.13 C ATOM 231 O GLN A 17 -1.498 9.070 0.101 1.00 0.13 O ATOM 232 CB GLN A 17 -4.230 9.203 0.798 1.00 0.14 C ATOM 233 CG GLN A 17 -5.403 10.146 0.657 1.00 0.21 C ATOM 234 CD GLN A 17 -5.845 10.724 1.981 1.00 0.29 C ATOM 235 OE1 GLN A 17 -5.324 11.747 2.434 1.00 0.50 O ATOM 236 NE2 GLN A 17 -6.824 10.088 2.601 1.00 0.51 N ATOM 0 H GLN A 17 -3.562 6.756 0.383 1.00 0.12 H new ATOM 0 HA GLN A 17 -4.404 8.994 -1.322 1.00 0.12 H new ATOM 0 HB2 GLN A 17 -4.508 8.387 1.465 1.00 0.14 H new ATOM 0 HB3 GLN A 17 -3.403 9.733 1.270 1.00 0.14 H new ATOM 0 HG2 GLN A 17 -5.133 10.958 -0.018 1.00 0.21 H new ATOM 0 HG3 GLN A 17 -6.238 9.616 0.199 1.00 0.21 H new ATOM 0 HE21 GLN A 17 -7.226 9.245 2.190 1.00 0.51 H new ATOM 0 HE22 GLN A 17 -7.178 10.440 3.491 1.00 0.51 H new ATOM 245 N SER A 18 -2.057 9.380 -2.049 1.00 0.16 N ATOM 246 CA SER A 18 -0.728 9.800 -2.454 1.00 0.21 C ATOM 247 C SER A 18 -0.343 11.080 -1.711 1.00 0.24 C ATOM 248 O SER A 18 -1.175 11.681 -1.041 1.00 0.25 O ATOM 249 CB SER A 18 -0.706 10.015 -3.964 1.00 0.28 C ATOM 250 OG SER A 18 -1.107 8.837 -4.651 1.00 1.25 O ATOM 0 H SER A 18 -2.742 9.368 -2.804 1.00 0.16 H new ATOM 0 HA SER A 18 -0.000 9.029 -2.202 1.00 0.21 H new ATOM 0 HB2 SER A 18 -1.370 10.838 -4.228 1.00 0.28 H new ATOM 0 HB3 SER A 18 0.297 10.301 -4.280 1.00 0.28 H new ATOM 0 HG SER A 18 -0.493 8.105 -4.431 1.00 1.25 H new ATOM 256 N ILE A 19 0.913 11.499 -1.842 1.00 0.29 N ATOM 257 CA ILE A 19 1.458 12.586 -1.017 1.00 0.33 C ATOM 258 C ILE A 19 0.808 13.947 -1.282 1.00 0.40 C ATOM 259 O ILE A 19 1.160 14.938 -0.644 1.00 0.59 O ATOM 260 CB ILE A 19 2.983 12.717 -1.183 1.00 0.37 C ATOM 261 CG1 ILE A 19 3.361 12.893 -2.656 1.00 0.44 C ATOM 262 CG2 ILE A 19 3.686 11.509 -0.582 1.00 0.37 C ATOM 263 CD1 ILE A 19 4.855 12.917 -2.896 1.00 0.53 C ATOM 0 H ILE A 19 1.576 11.106 -2.510 1.00 0.29 H new ATOM 0 HA ILE A 19 1.221 12.301 0.008 1.00 0.33 H new ATOM 0 HB ILE A 19 3.311 13.608 -0.647 1.00 0.37 H new ATOM 0 HG12 ILE A 19 2.921 12.082 -3.236 1.00 0.44 H new ATOM 0 HG13 ILE A 19 2.926 13.822 -3.026 1.00 0.44 H new ATOM 0 HG21 ILE A 19 4.764 11.616 -0.707 1.00 0.37 H new ATOM 0 HG22 ILE A 19 3.449 11.441 0.480 1.00 0.37 H new ATOM 0 HG23 ILE A 19 3.350 10.604 -1.088 1.00 0.37 H new ATOM 0 HD11 ILE A 19 5.050 13.044 -3.961 1.00 0.53 H new ATOM 0 HD12 ILE A 19 5.299 13.745 -2.344 1.00 0.53 H new ATOM 0 HD13 ILE A 19 5.293 11.978 -2.556 1.00 0.53 H new ATOM 275 N ASN A 20 -0.128 13.999 -2.222 1.00 0.40 N ATOM 276 CA ASN A 20 -0.912 15.210 -2.454 1.00 0.46 C ATOM 277 C ASN A 20 -2.253 15.097 -1.745 1.00 0.40 C ATOM 278 O ASN A 20 -3.074 16.010 -1.783 1.00 0.49 O ATOM 279 CB ASN A 20 -1.147 15.440 -3.951 1.00 0.56 C ATOM 280 CG ASN A 20 0.137 15.673 -4.717 1.00 0.95 C ATOM 281 OD1 ASN A 20 0.621 16.802 -4.811 1.00 1.96 O ATOM 282 ND2 ASN A 20 0.683 14.616 -5.294 1.00 0.83 N ATOM 0 H ASN A 20 -0.364 13.219 -2.836 1.00 0.40 H new ATOM 0 HA ASN A 20 -0.351 16.057 -2.058 1.00 0.46 H new ATOM 0 HB2 ASN A 20 -1.663 14.576 -4.370 1.00 0.56 H new ATOM 0 HB3 ASN A 20 -1.805 16.299 -4.083 1.00 0.56 H new ATOM 0 HD21 ASN A 20 1.537 14.718 -5.842 1.00 0.83 H new ATOM 0 HD22 ASN A 20 0.250 13.698 -5.191 1.00 0.83 H new ATOM 289 N GLY A 21 -2.466 13.950 -1.116 1.00 0.31 N ATOM 290 CA GLY A 21 -3.723 13.669 -0.456 1.00 0.29 C ATOM 291 C GLY A 21 -4.741 13.167 -1.446 1.00 0.27 C ATOM 292 O GLY A 21 -5.938 13.121 -1.171 1.00 0.32 O ATOM 0 H GLY A 21 -1.779 13.199 -1.051 1.00 0.31 H new ATOM 0 HA2 GLY A 21 -3.571 12.925 0.326 1.00 0.29 H new ATOM 0 HA3 GLY A 21 -4.094 14.571 0.030 1.00 0.29 H new ATOM 296 N GLN A 22 -4.241 12.793 -2.612 1.00 0.26 N ATOM 297 CA GLN A 22 -5.068 12.273 -3.677 1.00 0.25 C ATOM 298 C GLN A 22 -5.303 10.785 -3.490 1.00 0.19 C ATOM 299 O GLN A 22 -4.357 9.995 -3.487 1.00 0.18 O ATOM 300 CB GLN A 22 -4.399 12.540 -5.019 1.00 0.32 C ATOM 301 CG GLN A 22 -4.542 13.976 -5.488 1.00 0.48 C ATOM 302 CD GLN A 22 -5.989 14.368 -5.707 1.00 1.39 C ATOM 303 OE1 GLN A 22 -6.667 14.841 -4.793 1.00 2.21 O ATOM 304 NE2 GLN A 22 -6.472 14.172 -6.921 1.00 2.08 N ATOM 0 H GLN A 22 -3.249 12.843 -2.843 1.00 0.26 H new ATOM 0 HA GLN A 22 -6.035 12.775 -3.653 1.00 0.25 H new ATOM 0 HB2 GLN A 22 -3.340 12.294 -4.944 1.00 0.32 H new ATOM 0 HB3 GLN A 22 -4.828 11.876 -5.769 1.00 0.32 H new ATOM 0 HG2 GLN A 22 -4.095 14.643 -4.751 1.00 0.48 H new ATOM 0 HG3 GLN A 22 -3.987 14.110 -6.417 1.00 0.48 H new ATOM 0 HE21 GLN A 22 -5.876 13.778 -7.649 1.00 2.08 H new ATOM 0 HE22 GLN A 22 -7.440 14.415 -7.130 1.00 2.08 H new ATOM 313 N GLU A 23 -6.560 10.409 -3.321 1.00 0.21 N ATOM 314 CA GLU A 23 -6.907 9.022 -3.093 1.00 0.16 C ATOM 315 C GLU A 23 -7.057 8.287 -4.415 1.00 0.19 C ATOM 316 O GLU A 23 -7.942 8.589 -5.219 1.00 0.28 O ATOM 317 CB GLU A 23 -8.184 8.916 -2.274 1.00 0.19 C ATOM 318 CG GLU A 23 -8.125 7.853 -1.197 1.00 0.58 C ATOM 319 CD GLU A 23 -9.284 7.950 -0.228 1.00 0.78 C ATOM 320 OE1 GLU A 23 -10.319 7.292 -0.465 1.00 1.00 O ATOM 321 OE2 GLU A 23 -9.166 8.694 0.770 1.00 0.97 O ATOM 0 H GLU A 23 -7.355 11.048 -3.338 1.00 0.21 H new ATOM 0 HA GLU A 23 -6.100 8.555 -2.529 1.00 0.16 H new ATOM 0 HB2 GLU A 23 -8.390 9.881 -1.810 1.00 0.19 H new ATOM 0 HB3 GLU A 23 -9.018 8.699 -2.942 1.00 0.19 H new ATOM 0 HG2 GLU A 23 -8.125 6.867 -1.662 1.00 0.58 H new ATOM 0 HG3 GLU A 23 -7.188 7.946 -0.649 1.00 0.58 H new ATOM 328 N ARG A 24 -6.159 7.352 -4.635 1.00 0.21 N ATOM 329 CA ARG A 24 -6.167 6.511 -5.816 1.00 0.30 C ATOM 330 C ARG A 24 -6.639 5.115 -5.439 1.00 0.27 C ATOM 331 O ARG A 24 -6.273 4.599 -4.387 1.00 0.33 O ATOM 332 CB ARG A 24 -4.754 6.471 -6.425 1.00 0.43 C ATOM 333 CG ARG A 24 -4.324 5.104 -6.933 1.00 0.45 C ATOM 334 CD ARG A 24 -2.951 5.139 -7.592 1.00 0.51 C ATOM 335 NE ARG A 24 -1.859 5.143 -6.614 1.00 0.66 N ATOM 336 CZ ARG A 24 -1.015 4.119 -6.438 1.00 0.75 C ATOM 337 NH1 ARG A 24 -1.117 3.031 -7.191 1.00 1.55 N ATOM 338 NH2 ARG A 24 -0.061 4.185 -5.519 1.00 1.22 N ATOM 0 H ARG A 24 -5.393 7.150 -3.992 1.00 0.21 H new ATOM 0 HA ARG A 24 -6.852 6.917 -6.560 1.00 0.30 H new ATOM 0 HB2 ARG A 24 -4.708 7.182 -7.250 1.00 0.43 H new ATOM 0 HB3 ARG A 24 -4.039 6.807 -5.674 1.00 0.43 H new ATOM 0 HG2 ARG A 24 -4.308 4.398 -6.102 1.00 0.45 H new ATOM 0 HG3 ARG A 24 -5.059 4.737 -7.649 1.00 0.45 H new ATOM 0 HD2 ARG A 24 -2.844 4.275 -8.248 1.00 0.51 H new ATOM 0 HD3 ARG A 24 -2.875 6.027 -8.220 1.00 0.51 H new ATOM 0 HE ARG A 24 -1.735 5.973 -6.035 1.00 0.66 H new ATOM 0 HH11 ARG A 24 -1.841 2.973 -7.907 1.00 1.55 H new ATOM 0 HH12 ARG A 24 -0.472 2.253 -7.053 1.00 1.55 H new ATOM 0 HH21 ARG A 24 0.033 5.020 -4.941 1.00 1.22 H new ATOM 0 HH22 ARG A 24 0.578 3.401 -5.391 1.00 1.22 H new ATOM 352 N VAL A 25 -7.467 4.515 -6.276 1.00 0.26 N ATOM 353 CA VAL A 25 -7.922 3.159 -6.018 1.00 0.25 C ATOM 354 C VAL A 25 -6.806 2.186 -6.347 1.00 0.23 C ATOM 355 O VAL A 25 -6.061 2.384 -7.308 1.00 0.32 O ATOM 356 CB VAL A 25 -9.187 2.785 -6.824 1.00 0.31 C ATOM 357 CG1 VAL A 25 -8.876 2.604 -8.305 1.00 0.35 C ATOM 358 CG2 VAL A 25 -9.831 1.531 -6.253 1.00 0.32 C ATOM 0 H VAL A 25 -7.834 4.937 -7.129 1.00 0.26 H new ATOM 0 HA VAL A 25 -8.188 3.102 -4.962 1.00 0.25 H new ATOM 0 HB VAL A 25 -9.893 3.611 -6.736 1.00 0.31 H new ATOM 0 HG11 VAL A 25 -9.789 2.342 -8.839 1.00 0.35 H new ATOM 0 HG12 VAL A 25 -8.474 3.533 -8.709 1.00 0.35 H new ATOM 0 HG13 VAL A 25 -8.142 1.807 -8.428 1.00 0.35 H new ATOM 0 HG21 VAL A 25 -10.720 1.282 -6.833 1.00 0.32 H new ATOM 0 HG22 VAL A 25 -9.123 0.704 -6.302 1.00 0.32 H new ATOM 0 HG23 VAL A 25 -10.112 1.707 -5.215 1.00 0.32 H new ATOM 368 N LEU A 26 -6.668 1.157 -5.542 1.00 0.16 N ATOM 369 CA LEU A 26 -5.613 0.192 -5.766 1.00 0.15 C ATOM 370 C LEU A 26 -6.157 -1.114 -6.304 1.00 0.15 C ATOM 371 O LEU A 26 -7.264 -1.540 -5.964 1.00 0.28 O ATOM 372 CB LEU A 26 -4.805 -0.062 -4.498 1.00 0.15 C ATOM 373 CG LEU A 26 -3.963 1.113 -4.010 1.00 0.17 C ATOM 374 CD1 LEU A 26 -2.768 0.598 -3.239 1.00 0.23 C ATOM 375 CD2 LEU A 26 -3.508 1.972 -5.174 1.00 0.32 C ATOM 0 H LEU A 26 -7.264 0.967 -4.736 1.00 0.16 H new ATOM 0 HA LEU A 26 -4.949 0.623 -6.516 1.00 0.15 H new ATOM 0 HB2 LEU A 26 -5.492 -0.350 -3.702 1.00 0.15 H new ATOM 0 HB3 LEU A 26 -4.145 -0.912 -4.673 1.00 0.15 H new ATOM 0 HG LEU A 26 -4.575 1.732 -3.353 1.00 0.17 H new ATOM 0 HD11 LEU A 26 -2.169 1.440 -2.892 1.00 0.23 H new ATOM 0 HD12 LEU A 26 -3.110 0.018 -2.382 1.00 0.23 H new ATOM 0 HD13 LEU A 26 -2.163 -0.036 -3.887 1.00 0.23 H new ATOM 0 HD21 LEU A 26 -2.910 2.803 -4.801 1.00 0.32 H new ATOM 0 HD22 LEU A 26 -2.908 1.371 -5.857 1.00 0.32 H new ATOM 0 HD23 LEU A 26 -4.379 2.360 -5.702 1.00 0.32 H new ATOM 387 N LYS A 27 -5.366 -1.721 -7.165 1.00 0.30 N ATOM 388 CA LYS A 27 -5.673 -3.008 -7.754 1.00 0.27 C ATOM 389 C LYS A 27 -4.399 -3.832 -7.754 1.00 0.21 C ATOM 390 O LYS A 27 -3.326 -3.289 -7.493 1.00 0.26 O ATOM 391 CB LYS A 27 -6.182 -2.835 -9.188 1.00 0.42 C ATOM 392 CG LYS A 27 -7.142 -1.673 -9.361 1.00 0.61 C ATOM 393 CD LYS A 27 -7.866 -1.756 -10.692 1.00 0.83 C ATOM 394 CE LYS A 27 -8.779 -0.564 -10.894 1.00 1.09 C ATOM 395 NZ LYS A 27 -8.027 0.674 -11.231 1.00 1.65 N ATOM 0 H LYS A 27 -4.479 -1.328 -7.480 1.00 0.30 H new ATOM 0 HA LYS A 27 -6.454 -3.506 -7.179 1.00 0.27 H new ATOM 0 HB2 LYS A 27 -5.329 -2.691 -9.851 1.00 0.42 H new ATOM 0 HB3 LYS A 27 -6.678 -3.754 -9.501 1.00 0.42 H new ATOM 0 HG2 LYS A 27 -7.868 -1.673 -8.548 1.00 0.61 H new ATOM 0 HG3 LYS A 27 -6.594 -0.733 -9.299 1.00 0.61 H new ATOM 0 HD2 LYS A 27 -7.139 -1.802 -11.502 1.00 0.83 H new ATOM 0 HD3 LYS A 27 -8.449 -2.676 -10.735 1.00 0.83 H new ATOM 0 HE2 LYS A 27 -9.488 -0.784 -11.692 1.00 1.09 H new ATOM 0 HE3 LYS A 27 -9.361 -0.397 -9.987 1.00 1.09 H new ATOM 0 HZ1 LYS A 27 -8.696 1.453 -11.393 1.00 1.65 H new ATOM 0 HZ2 LYS A 27 -7.393 0.920 -10.444 1.00 1.65 H new ATOM 0 HZ3 LYS A 27 -7.465 0.516 -12.092 1.00 1.65 H new ATOM 409 N LEU A 28 -4.485 -5.121 -8.046 1.00 0.19 N ATOM 410 CA LEU A 28 -3.284 -5.942 -8.051 1.00 0.16 C ATOM 411 C LEU A 28 -2.310 -5.421 -9.090 1.00 0.18 C ATOM 412 O LEU A 28 -2.711 -5.030 -10.191 1.00 0.21 O ATOM 413 CB LEU A 28 -3.568 -7.405 -8.361 1.00 0.15 C ATOM 414 CG LEU A 28 -2.623 -8.374 -7.649 1.00 0.16 C ATOM 415 CD1 LEU A 28 -3.268 -8.895 -6.378 1.00 0.23 C ATOM 416 CD2 LEU A 28 -2.205 -9.521 -8.555 1.00 0.15 C ATOM 0 H LEU A 28 -5.349 -5.611 -8.277 1.00 0.19 H new ATOM 0 HA LEU A 28 -2.865 -5.882 -7.047 1.00 0.16 H new ATOM 0 HB2 LEU A 28 -4.595 -7.636 -8.076 1.00 0.15 H new ATOM 0 HB3 LEU A 28 -3.493 -7.561 -9.437 1.00 0.15 H new ATOM 0 HG LEU A 28 -1.718 -7.827 -7.385 1.00 0.16 H new ATOM 0 HD11 LEU A 28 -2.586 -9.584 -5.880 1.00 0.23 H new ATOM 0 HD12 LEU A 28 -3.490 -8.060 -5.714 1.00 0.23 H new ATOM 0 HD13 LEU A 28 -4.193 -9.416 -6.626 1.00 0.23 H new ATOM 0 HD21 LEU A 28 -1.534 -10.187 -8.013 1.00 0.15 H new ATOM 0 HD22 LEU A 28 -3.089 -10.075 -8.872 1.00 0.15 H new ATOM 0 HD23 LEU A 28 -1.692 -9.124 -9.431 1.00 0.15 H new ATOM 428 N GLY A 29 -1.040 -5.424 -8.750 1.00 0.19 N ATOM 429 CA GLY A 29 -0.042 -4.999 -9.692 1.00 0.21 C ATOM 430 C GLY A 29 0.126 -3.493 -9.741 1.00 0.19 C ATOM 431 O GLY A 29 0.808 -2.976 -10.628 1.00 0.24 O ATOM 0 H GLY A 29 -0.682 -5.713 -7.840 1.00 0.19 H new ATOM 0 HA2 GLY A 29 0.913 -5.457 -9.432 1.00 0.21 H new ATOM 0 HA3 GLY A 29 -0.310 -5.361 -10.685 1.00 0.21 H new ATOM 435 N ASP A 30 -0.499 -2.775 -8.808 1.00 0.19 N ATOM 436 CA ASP A 30 -0.314 -1.330 -8.746 1.00 0.16 C ATOM 437 C ASP A 30 0.966 -1.015 -7.989 1.00 0.13 C ATOM 438 O ASP A 30 1.392 -1.780 -7.117 1.00 0.16 O ATOM 439 CB ASP A 30 -1.527 -0.601 -8.118 1.00 0.21 C ATOM 440 CG ASP A 30 -1.407 -0.297 -6.646 1.00 1.17 C ATOM 441 OD1 ASP A 30 -2.194 -0.882 -5.884 1.00 1.92 O ATOM 442 OD2 ASP A 30 -0.584 0.560 -6.263 1.00 1.48 O ATOM 0 H ASP A 30 -1.124 -3.161 -8.100 1.00 0.19 H new ATOM 0 HA ASP A 30 -0.233 -0.959 -9.768 1.00 0.16 H new ATOM 0 HB2 ASP A 30 -1.684 0.335 -8.654 1.00 0.21 H new ATOM 0 HB3 ASP A 30 -2.417 -1.211 -8.275 1.00 0.21 H new ATOM 447 N PRO A 31 1.629 0.079 -8.366 1.00 0.12 N ATOM 448 CA PRO A 31 2.842 0.523 -7.709 1.00 0.12 C ATOM 449 C PRO A 31 2.579 1.357 -6.464 1.00 0.13 C ATOM 450 O PRO A 31 1.800 2.311 -6.483 1.00 0.22 O ATOM 451 CB PRO A 31 3.529 1.374 -8.771 1.00 0.19 C ATOM 452 CG PRO A 31 2.445 1.848 -9.686 1.00 0.19 C ATOM 453 CD PRO A 31 1.253 0.952 -9.484 1.00 0.18 C ATOM 0 HA PRO A 31 3.433 -0.323 -7.358 1.00 0.12 H new ATOM 0 HB2 PRO A 31 4.052 2.216 -8.318 1.00 0.19 H new ATOM 0 HB3 PRO A 31 4.273 0.792 -9.316 1.00 0.19 H new ATOM 0 HG2 PRO A 31 2.186 2.884 -9.468 1.00 0.19 H new ATOM 0 HG3 PRO A 31 2.778 1.814 -10.723 1.00 0.19 H new ATOM 0 HD2 PRO A 31 0.358 1.530 -9.252 1.00 0.18 H new ATOM 0 HD3 PRO A 31 1.035 0.374 -10.382 1.00 0.18 H new ATOM 461 N ILE A 32 3.253 0.998 -5.391 1.00 0.10 N ATOM 462 CA ILE A 32 3.200 1.754 -4.160 1.00 0.11 C ATOM 463 C ILE A 32 4.380 2.699 -4.105 1.00 0.11 C ATOM 464 O ILE A 32 5.496 2.328 -4.450 1.00 0.12 O ATOM 465 CB ILE A 32 3.224 0.829 -2.930 1.00 0.11 C ATOM 466 CG1 ILE A 32 1.934 0.019 -2.857 1.00 0.11 C ATOM 467 CG2 ILE A 32 3.428 1.625 -1.655 1.00 0.13 C ATOM 468 CD1 ILE A 32 0.690 0.861 -2.664 1.00 0.13 C ATOM 0 H ILE A 32 3.852 0.174 -5.349 1.00 0.10 H new ATOM 0 HA ILE A 32 2.265 2.315 -4.142 1.00 0.11 H new ATOM 0 HB ILE A 32 4.064 0.142 -3.033 1.00 0.11 H new ATOM 0 HG12 ILE A 32 1.829 -0.562 -3.773 1.00 0.11 H new ATOM 0 HG13 ILE A 32 2.010 -0.693 -2.035 1.00 0.11 H new ATOM 0 HG21 ILE A 32 3.441 0.947 -0.801 1.00 0.13 H new ATOM 0 HG22 ILE A 32 4.376 2.160 -1.708 1.00 0.13 H new ATOM 0 HG23 ILE A 32 2.614 2.340 -1.538 1.00 0.13 H new ATOM 0 HD11 ILE A 32 -0.185 0.213 -2.622 1.00 0.13 H new ATOM 0 HD12 ILE A 32 0.771 1.422 -1.733 1.00 0.13 H new ATOM 0 HD13 ILE A 32 0.588 1.555 -3.498 1.00 0.13 H new ATOM 480 N PHE A 33 4.127 3.911 -3.678 1.00 0.12 N ATOM 481 CA PHE A 33 5.150 4.938 -3.628 1.00 0.13 C ATOM 482 C PHE A 33 5.345 5.399 -2.189 1.00 0.12 C ATOM 483 O PHE A 33 4.457 5.239 -1.347 1.00 0.14 O ATOM 484 CB PHE A 33 4.766 6.114 -4.533 1.00 0.15 C ATOM 485 CG PHE A 33 4.633 5.742 -5.988 1.00 0.17 C ATOM 486 CD1 PHE A 33 5.614 6.096 -6.896 1.00 0.19 C ATOM 487 CD2 PHE A 33 3.530 5.042 -6.449 1.00 0.25 C ATOM 488 CE1 PHE A 33 5.503 5.760 -8.230 1.00 0.22 C ATOM 489 CE2 PHE A 33 3.415 4.700 -7.781 1.00 0.29 C ATOM 490 CZ PHE A 33 4.402 5.060 -8.673 1.00 0.25 C ATOM 0 H PHE A 33 3.210 4.218 -3.355 1.00 0.12 H new ATOM 0 HA PHE A 33 6.092 4.527 -3.992 1.00 0.13 H new ATOM 0 HB2 PHE A 33 3.822 6.534 -4.187 1.00 0.15 H new ATOM 0 HB3 PHE A 33 5.518 6.897 -4.435 1.00 0.15 H new ATOM 0 HD1 PHE A 33 6.480 6.644 -6.556 1.00 0.19 H new ATOM 0 HD2 PHE A 33 2.750 4.760 -5.757 1.00 0.25 H new ATOM 0 HE1 PHE A 33 6.278 6.045 -8.926 1.00 0.22 H new ATOM 0 HE2 PHE A 33 2.551 4.150 -8.125 1.00 0.29 H new ATOM 0 HZ PHE A 33 4.313 4.794 -9.716 1.00 0.25 H new ATOM 500 N PHE A 34 6.512 5.957 -1.910 1.00 0.11 N ATOM 501 CA PHE A 34 6.871 6.334 -0.551 1.00 0.11 C ATOM 502 C PHE A 34 6.107 7.579 -0.124 1.00 0.11 C ATOM 503 O PHE A 34 6.278 8.650 -0.708 1.00 0.18 O ATOM 504 CB PHE A 34 8.379 6.593 -0.457 1.00 0.11 C ATOM 505 CG PHE A 34 8.991 6.182 0.853 1.00 0.12 C ATOM 506 CD1 PHE A 34 8.895 6.994 1.971 1.00 0.15 C ATOM 507 CD2 PHE A 34 9.676 4.981 0.961 1.00 0.14 C ATOM 508 CE1 PHE A 34 9.467 6.613 3.170 1.00 0.17 C ATOM 509 CE2 PHE A 34 10.248 4.594 2.151 1.00 0.16 C ATOM 510 CZ PHE A 34 10.146 5.412 3.260 1.00 0.16 C ATOM 0 H PHE A 34 7.228 6.159 -2.607 1.00 0.11 H new ATOM 0 HA PHE A 34 6.606 5.514 0.116 1.00 0.11 H new ATOM 0 HB2 PHE A 34 8.880 6.058 -1.264 1.00 0.11 H new ATOM 0 HB3 PHE A 34 8.565 7.655 -0.616 1.00 0.11 H new ATOM 0 HD1 PHE A 34 8.368 7.934 1.905 1.00 0.15 H new ATOM 0 HD2 PHE A 34 9.762 4.339 0.097 1.00 0.14 H new ATOM 0 HE1 PHE A 34 9.384 7.253 4.036 1.00 0.17 H new ATOM 0 HE2 PHE A 34 10.775 3.654 2.218 1.00 0.16 H new ATOM 0 HZ PHE A 34 10.596 5.114 4.195 1.00 0.16 H new ATOM 520 N GLY A 35 5.258 7.432 0.885 1.00 0.10 N ATOM 521 CA GLY A 35 4.542 8.572 1.415 1.00 0.12 C ATOM 522 C GLY A 35 3.034 8.473 1.260 1.00 0.10 C ATOM 523 O GLY A 35 2.309 9.344 1.749 1.00 0.17 O ATOM 0 H GLY A 35 5.054 6.544 1.344 1.00 0.10 H new ATOM 0 HA2 GLY A 35 4.783 8.682 2.472 1.00 0.12 H new ATOM 0 HA3 GLY A 35 4.891 9.474 0.913 1.00 0.12 H new ATOM 527 N GLU A 36 2.541 7.427 0.597 1.00 0.12 N ATOM 528 CA GLU A 36 1.101 7.321 0.367 1.00 0.11 C ATOM 529 C GLU A 36 0.404 6.685 1.560 1.00 0.11 C ATOM 530 O GLU A 36 0.974 5.858 2.266 1.00 0.16 O ATOM 531 CB GLU A 36 0.771 6.532 -0.903 1.00 0.14 C ATOM 532 CG GLU A 36 1.579 6.939 -2.108 1.00 0.17 C ATOM 533 CD GLU A 36 1.194 6.164 -3.347 1.00 0.28 C ATOM 534 OE1 GLU A 36 1.676 5.031 -3.512 1.00 0.28 O ATOM 535 OE2 GLU A 36 0.404 6.690 -4.165 1.00 0.52 O ATOM 0 H GLU A 36 3.099 6.661 0.219 1.00 0.12 H new ATOM 0 HA GLU A 36 0.733 8.339 0.234 1.00 0.11 H new ATOM 0 HB2 GLU A 36 0.934 5.471 -0.711 1.00 0.14 H new ATOM 0 HB3 GLU A 36 -0.288 6.656 -1.130 1.00 0.14 H new ATOM 0 HG2 GLU A 36 1.441 8.005 -2.292 1.00 0.17 H new ATOM 0 HG3 GLU A 36 2.638 6.785 -1.901 1.00 0.17 H new ATOM 542 N THR A 37 -0.833 7.087 1.772 1.00 0.11 N ATOM 543 CA THR A 37 -1.631 6.615 2.889 1.00 0.12 C ATOM 544 C THR A 37 -2.668 5.600 2.422 1.00 0.11 C ATOM 545 O THR A 37 -3.646 5.963 1.787 1.00 0.12 O ATOM 546 CB THR A 37 -2.357 7.796 3.548 1.00 0.13 C ATOM 547 OG1 THR A 37 -1.440 8.879 3.762 1.00 0.16 O ATOM 548 CG2 THR A 37 -2.965 7.376 4.868 1.00 0.14 C ATOM 0 H THR A 37 -1.317 7.754 1.171 1.00 0.11 H new ATOM 0 HA THR A 37 -0.962 6.140 3.606 1.00 0.12 H new ATOM 0 HB THR A 37 -3.155 8.125 2.882 1.00 0.13 H new ATOM 0 HG1 THR A 37 -0.866 8.675 4.530 1.00 0.16 H new ATOM 0 HG21 THR A 37 -3.475 8.226 5.320 1.00 0.14 H new ATOM 0 HG22 THR A 37 -3.680 6.571 4.699 1.00 0.14 H new ATOM 0 HG23 THR A 37 -2.178 7.028 5.537 1.00 0.14 H new ATOM 556 N VAL A 38 -2.473 4.338 2.749 1.00 0.12 N ATOM 557 CA VAL A 38 -3.373 3.304 2.271 1.00 0.12 C ATOM 558 C VAL A 38 -4.624 3.236 3.142 1.00 0.13 C ATOM 559 O VAL A 38 -4.546 3.251 4.372 1.00 0.16 O ATOM 560 CB VAL A 38 -2.707 1.918 2.222 1.00 0.15 C ATOM 561 CG1 VAL A 38 -3.496 0.992 1.306 1.00 0.15 C ATOM 562 CG2 VAL A 38 -1.263 2.029 1.761 1.00 0.16 C ATOM 0 H VAL A 38 -1.709 4.005 3.337 1.00 0.12 H new ATOM 0 HA VAL A 38 -3.646 3.578 1.252 1.00 0.12 H new ATOM 0 HB VAL A 38 -2.706 1.497 3.227 1.00 0.15 H new ATOM 0 HG11 VAL A 38 -3.017 0.013 1.278 1.00 0.15 H new ATOM 0 HG12 VAL A 38 -4.513 0.887 1.683 1.00 0.15 H new ATOM 0 HG13 VAL A 38 -3.523 1.412 0.300 1.00 0.15 H new ATOM 0 HG21 VAL A 38 -0.812 1.037 1.734 1.00 0.16 H new ATOM 0 HG22 VAL A 38 -1.232 2.469 0.764 1.00 0.16 H new ATOM 0 HG23 VAL A 38 -0.707 2.661 2.454 1.00 0.16 H new ATOM 572 N LEU A 39 -5.765 3.176 2.482 1.00 0.15 N ATOM 573 CA LEU A 39 -7.060 3.170 3.136 1.00 0.15 C ATOM 574 C LEU A 39 -7.832 1.920 2.747 1.00 0.17 C ATOM 575 O LEU A 39 -8.288 1.797 1.610 1.00 0.27 O ATOM 576 CB LEU A 39 -7.854 4.407 2.716 1.00 0.16 C ATOM 577 CG LEU A 39 -7.151 5.742 2.948 1.00 0.16 C ATOM 578 CD1 LEU A 39 -6.717 6.345 1.622 1.00 0.20 C ATOM 579 CD2 LEU A 39 -8.058 6.695 3.706 1.00 0.27 C ATOM 0 H LEU A 39 -5.819 3.129 1.465 1.00 0.15 H new ATOM 0 HA LEU A 39 -6.912 3.180 4.216 1.00 0.15 H new ATOM 0 HB2 LEU A 39 -8.095 4.321 1.657 1.00 0.16 H new ATOM 0 HB3 LEU A 39 -8.799 4.414 3.259 1.00 0.16 H new ATOM 0 HG LEU A 39 -6.261 5.569 3.553 1.00 0.16 H new ATOM 0 HD11 LEU A 39 -6.217 7.297 1.801 1.00 0.20 H new ATOM 0 HD12 LEU A 39 -6.031 5.663 1.120 1.00 0.20 H new ATOM 0 HD13 LEU A 39 -7.592 6.508 0.993 1.00 0.20 H new ATOM 0 HD21 LEU A 39 -7.541 7.642 3.863 1.00 0.27 H new ATOM 0 HD22 LEU A 39 -8.967 6.869 3.129 1.00 0.27 H new ATOM 0 HD23 LEU A 39 -8.318 6.260 4.671 1.00 0.27 H new ATOM 591 N THR A 40 -7.964 0.991 3.672 1.00 0.14 N ATOM 592 CA THR A 40 -8.706 -0.227 3.407 1.00 0.16 C ATOM 593 C THR A 40 -10.061 -0.161 4.086 1.00 0.18 C ATOM 594 O THR A 40 -10.223 0.522 5.095 1.00 0.22 O ATOM 595 CB THR A 40 -7.945 -1.479 3.883 1.00 0.20 C ATOM 596 OG1 THR A 40 -7.770 -1.453 5.303 1.00 0.23 O ATOM 597 CG2 THR A 40 -6.584 -1.572 3.213 1.00 0.22 C ATOM 0 H THR A 40 -7.569 1.054 4.610 1.00 0.14 H new ATOM 0 HA THR A 40 -8.835 -0.308 2.328 1.00 0.16 H new ATOM 0 HB THR A 40 -8.538 -2.351 3.608 1.00 0.20 H new ATOM 0 HG1 THR A 40 -7.139 -2.154 5.568 1.00 0.23 H new ATOM 0 HG21 THR A 40 -6.065 -2.464 3.565 1.00 0.22 H new ATOM 0 HG22 THR A 40 -6.714 -1.630 2.132 1.00 0.22 H new ATOM 0 HG23 THR A 40 -5.995 -0.689 3.461 1.00 0.22 H new ATOM 605 N GLY A 41 -11.030 -0.850 3.525 1.00 0.22 N ATOM 606 CA GLY A 41 -12.354 -0.867 4.096 1.00 0.27 C ATOM 607 C GLY A 41 -12.893 -2.269 4.245 1.00 0.43 C ATOM 608 O GLY A 41 -12.751 -3.087 3.336 1.00 0.90 O ATOM 0 H GLY A 41 -10.924 -1.404 2.675 1.00 0.22 H new ATOM 0 HA2 GLY A 41 -12.333 -0.382 5.072 1.00 0.27 H new ATOM 0 HA3 GLY A 41 -13.027 -0.286 3.466 1.00 0.27 H new ATOM 637 N SER A 45 -7.586 -6.481 2.390 1.00 0.22 N ATOM 638 CA SER A 45 -6.328 -7.144 2.718 1.00 0.25 C ATOM 639 C SER A 45 -5.375 -7.007 1.540 1.00 0.27 C ATOM 640 O SER A 45 -5.693 -7.420 0.433 1.00 0.49 O ATOM 641 CB SER A 45 -6.546 -8.626 3.013 1.00 0.30 C ATOM 642 OG SER A 45 -7.649 -8.828 3.887 1.00 0.85 O ATOM 0 HA SER A 45 -5.910 -6.673 3.608 1.00 0.25 H new ATOM 0 HB2 SER A 45 -6.717 -9.162 2.080 1.00 0.30 H new ATOM 0 HB3 SER A 45 -5.645 -9.045 3.460 1.00 0.30 H new ATOM 0 HG SER A 45 -8.304 -8.111 3.758 1.00 0.85 H new ATOM 648 N VAL A 46 -4.219 -6.418 1.765 1.00 0.15 N ATOM 649 CA VAL A 46 -3.306 -6.123 0.666 1.00 0.13 C ATOM 650 C VAL A 46 -1.885 -6.540 1.007 1.00 0.14 C ATOM 651 O VAL A 46 -1.429 -6.352 2.130 1.00 0.25 O ATOM 652 CB VAL A 46 -3.303 -4.620 0.324 1.00 0.16 C ATOM 653 CG1 VAL A 46 -2.655 -4.365 -1.027 1.00 0.21 C ATOM 654 CG2 VAL A 46 -4.704 -4.039 0.375 1.00 0.21 C ATOM 0 H VAL A 46 -3.886 -6.134 2.686 1.00 0.15 H new ATOM 0 HA VAL A 46 -3.660 -6.691 -0.195 1.00 0.13 H new ATOM 0 HB VAL A 46 -2.706 -4.112 1.082 1.00 0.16 H new ATOM 0 HG11 VAL A 46 -2.668 -3.296 -1.241 1.00 0.21 H new ATOM 0 HG12 VAL A 46 -1.624 -4.719 -1.009 1.00 0.21 H new ATOM 0 HG13 VAL A 46 -3.208 -4.896 -1.802 1.00 0.21 H new ATOM 0 HG21 VAL A 46 -4.667 -2.978 0.129 1.00 0.21 H new ATOM 0 HG22 VAL A 46 -5.339 -4.556 -0.344 1.00 0.21 H new ATOM 0 HG23 VAL A 46 -5.114 -4.165 1.377 1.00 0.21 H new ATOM 664 N THR A 47 -1.199 -7.104 0.032 1.00 0.14 N ATOM 665 CA THR A 47 0.196 -7.457 0.169 1.00 0.14 C ATOM 666 C THR A 47 1.040 -6.607 -0.765 1.00 0.12 C ATOM 667 O THR A 47 0.966 -6.741 -1.990 1.00 0.12 O ATOM 668 CB THR A 47 0.442 -8.939 -0.146 1.00 0.16 C ATOM 669 OG1 THR A 47 -0.331 -9.761 0.739 1.00 0.19 O ATOM 670 CG2 THR A 47 1.920 -9.285 -0.020 1.00 0.17 C ATOM 0 H THR A 47 -1.597 -7.330 -0.880 1.00 0.14 H new ATOM 0 HA THR A 47 0.478 -7.274 1.206 1.00 0.14 H new ATOM 0 HB THR A 47 0.134 -9.127 -1.175 1.00 0.16 H new ATOM 0 HG1 THR A 47 -0.171 -10.705 0.532 1.00 0.19 H new ATOM 0 HG21 THR A 47 2.067 -10.341 -0.248 1.00 0.17 H new ATOM 0 HG22 THR A 47 2.496 -8.679 -0.719 1.00 0.17 H new ATOM 0 HG23 THR A 47 2.255 -9.084 0.997 1.00 0.17 H new ATOM 678 N ILE A 48 1.819 -5.722 -0.180 1.00 0.10 N ATOM 679 CA ILE A 48 2.705 -4.867 -0.939 1.00 0.10 C ATOM 680 C ILE A 48 4.119 -5.407 -0.895 1.00 0.10 C ATOM 681 O ILE A 48 4.825 -5.267 0.103 1.00 0.13 O ATOM 682 CB ILE A 48 2.673 -3.427 -0.403 1.00 0.11 C ATOM 683 CG1 ILE A 48 1.269 -2.860 -0.583 1.00 0.12 C ATOM 684 CG2 ILE A 48 3.705 -2.559 -1.114 1.00 0.13 C ATOM 685 CD1 ILE A 48 0.985 -1.648 0.268 1.00 0.15 C ATOM 0 H ILE A 48 1.856 -5.576 0.829 1.00 0.10 H new ATOM 0 HA ILE A 48 2.361 -4.855 -1.973 1.00 0.10 H new ATOM 0 HB ILE A 48 2.926 -3.432 0.657 1.00 0.11 H new ATOM 0 HG12 ILE A 48 1.126 -2.597 -1.631 1.00 0.12 H new ATOM 0 HG13 ILE A 48 0.541 -3.636 -0.346 1.00 0.12 H new ATOM 0 HG21 ILE A 48 3.663 -1.545 -0.717 1.00 0.13 H new ATOM 0 HG22 ILE A 48 4.701 -2.971 -0.952 1.00 0.13 H new ATOM 0 HG23 ILE A 48 3.490 -2.540 -2.182 1.00 0.13 H new ATOM 0 HD11 ILE A 48 -0.033 -1.304 0.083 1.00 0.15 H new ATOM 0 HD12 ILE A 48 1.094 -1.909 1.321 1.00 0.15 H new ATOM 0 HD13 ILE A 48 1.688 -0.854 0.016 1.00 0.15 H new ATOM 697 N ALA A 49 4.512 -6.049 -1.973 1.00 0.09 N ATOM 698 CA ALA A 49 5.850 -6.580 -2.092 1.00 0.10 C ATOM 699 C ALA A 49 6.810 -5.455 -2.440 1.00 0.09 C ATOM 700 O ALA A 49 6.787 -4.925 -3.553 1.00 0.11 O ATOM 701 CB ALA A 49 5.893 -7.678 -3.138 1.00 0.14 C ATOM 0 H ALA A 49 3.918 -6.216 -2.785 1.00 0.09 H new ATOM 0 HA ALA A 49 6.153 -7.017 -1.141 1.00 0.10 H new ATOM 0 HB1 ALA A 49 6.908 -8.067 -3.215 1.00 0.14 H new ATOM 0 HB2 ALA A 49 5.217 -8.483 -2.849 1.00 0.14 H new ATOM 0 HB3 ALA A 49 5.585 -7.274 -4.102 1.00 0.14 H new ATOM 707 N PHE A 50 7.625 -5.071 -1.474 1.00 0.09 N ATOM 708 CA PHE A 50 8.551 -3.967 -1.649 1.00 0.10 C ATOM 709 C PHE A 50 9.675 -4.337 -2.592 1.00 0.12 C ATOM 710 O PHE A 50 10.093 -5.495 -2.678 1.00 0.16 O ATOM 711 CB PHE A 50 9.104 -3.510 -0.302 1.00 0.11 C ATOM 712 CG PHE A 50 8.058 -2.858 0.545 1.00 0.13 C ATOM 713 CD1 PHE A 50 7.638 -3.439 1.727 1.00 0.27 C ATOM 714 CD2 PHE A 50 7.472 -1.670 0.139 1.00 0.22 C ATOM 715 CE1 PHE A 50 6.651 -2.851 2.485 1.00 0.32 C ATOM 716 CE2 PHE A 50 6.489 -1.076 0.895 1.00 0.28 C ATOM 717 CZ PHE A 50 6.076 -1.669 2.068 1.00 0.28 C ATOM 0 H PHE A 50 7.664 -5.511 -0.555 1.00 0.09 H new ATOM 0 HA PHE A 50 8.002 -3.138 -2.095 1.00 0.10 H new ATOM 0 HB2 PHE A 50 9.517 -4.367 0.229 1.00 0.11 H new ATOM 0 HB3 PHE A 50 9.924 -2.811 -0.466 1.00 0.11 H new ATOM 0 HD1 PHE A 50 8.088 -4.363 2.059 1.00 0.27 H new ATOM 0 HD2 PHE A 50 7.791 -1.205 -0.782 1.00 0.22 H new ATOM 0 HE1 PHE A 50 6.327 -3.315 3.405 1.00 0.32 H new ATOM 0 HE2 PHE A 50 6.042 -0.148 0.570 1.00 0.28 H new ATOM 0 HZ PHE A 50 5.301 -1.207 2.662 1.00 0.28 H new ATOM 727 N VAL A 51 10.167 -3.330 -3.286 1.00 0.11 N ATOM 728 CA VAL A 51 11.126 -3.516 -4.356 1.00 0.14 C ATOM 729 C VAL A 51 12.533 -3.775 -3.798 1.00 0.16 C ATOM 730 O VAL A 51 13.495 -3.948 -4.548 1.00 0.25 O ATOM 731 CB VAL A 51 11.108 -2.286 -5.292 1.00 0.15 C ATOM 732 CG1 VAL A 51 11.819 -1.098 -4.671 1.00 0.16 C ATOM 733 CG2 VAL A 51 11.678 -2.622 -6.653 1.00 0.19 C ATOM 0 H VAL A 51 9.912 -2.356 -3.123 1.00 0.11 H new ATOM 0 HA VAL A 51 10.843 -4.396 -4.934 1.00 0.14 H new ATOM 0 HB VAL A 51 10.066 -2.000 -5.432 1.00 0.15 H new ATOM 0 HG11 VAL A 51 11.785 -0.253 -5.359 1.00 0.16 H new ATOM 0 HG12 VAL A 51 11.326 -0.826 -3.738 1.00 0.16 H new ATOM 0 HG13 VAL A 51 12.858 -1.360 -4.469 1.00 0.16 H new ATOM 0 HG21 VAL A 51 11.651 -1.736 -7.288 1.00 0.19 H new ATOM 0 HG22 VAL A 51 12.709 -2.958 -6.543 1.00 0.19 H new ATOM 0 HG23 VAL A 51 11.085 -3.414 -7.110 1.00 0.19 H new ATOM 743 N ASP A 52 12.637 -3.806 -2.472 1.00 0.17 N ATOM 744 CA ASP A 52 13.897 -4.129 -1.805 1.00 0.21 C ATOM 745 C ASP A 52 14.003 -5.630 -1.553 1.00 0.24 C ATOM 746 O ASP A 52 15.097 -6.168 -1.384 1.00 0.33 O ATOM 747 CB ASP A 52 14.003 -3.385 -0.472 1.00 0.28 C ATOM 748 CG ASP A 52 15.338 -3.596 0.214 1.00 0.56 C ATOM 749 OD1 ASP A 52 15.435 -4.498 1.067 1.00 0.75 O ATOM 750 OD2 ASP A 52 16.298 -2.861 -0.094 1.00 0.72 O ATOM 0 H ASP A 52 11.863 -3.611 -1.837 1.00 0.17 H new ATOM 0 HA ASP A 52 14.712 -3.817 -2.458 1.00 0.21 H new ATOM 0 HB2 ASP A 52 13.852 -2.319 -0.643 1.00 0.28 H new ATOM 0 HB3 ASP A 52 13.203 -3.718 0.189 1.00 0.28 H new ATOM 755 N GLY A 53 12.859 -6.305 -1.541 1.00 0.21 N ATOM 756 CA GLY A 53 12.846 -7.733 -1.288 1.00 0.26 C ATOM 757 C GLY A 53 11.874 -8.127 -0.192 1.00 0.24 C ATOM 758 O GLY A 53 11.501 -9.295 -0.079 1.00 0.27 O ATOM 0 H GLY A 53 11.942 -5.889 -1.702 1.00 0.21 H new ATOM 0 HA2 GLY A 53 12.583 -8.258 -2.206 1.00 0.26 H new ATOM 0 HA3 GLY A 53 13.849 -8.058 -1.012 1.00 0.26 H new ATOM 762 N THR A 54 11.467 -7.160 0.617 1.00 0.22 N ATOM 763 CA THR A 54 10.511 -7.406 1.690 1.00 0.22 C ATOM 764 C THR A 54 9.077 -7.332 1.176 1.00 0.19 C ATOM 765 O THR A 54 8.844 -6.959 0.027 1.00 0.25 O ATOM 766 CB THR A 54 10.695 -6.386 2.828 1.00 0.26 C ATOM 767 OG1 THR A 54 10.953 -5.082 2.283 1.00 0.29 O ATOM 768 CG2 THR A 54 11.832 -6.796 3.748 1.00 0.36 C ATOM 0 H THR A 54 11.785 -6.193 0.551 1.00 0.22 H new ATOM 0 HA THR A 54 10.699 -8.410 2.071 1.00 0.22 H new ATOM 0 HB THR A 54 9.775 -6.358 3.412 1.00 0.26 H new ATOM 0 HG1 THR A 54 11.067 -4.439 3.014 1.00 0.29 H new ATOM 0 HG21 THR A 54 11.941 -6.058 4.543 1.00 0.36 H new ATOM 0 HG22 THR A 54 11.613 -7.771 4.184 1.00 0.36 H new ATOM 0 HG23 THR A 54 12.759 -6.854 3.177 1.00 0.36 H new ATOM 776 N ASP A 55 8.122 -7.706 2.018 1.00 0.21 N ATOM 777 CA ASP A 55 6.708 -7.585 1.679 1.00 0.19 C ATOM 778 C ASP A 55 5.979 -6.890 2.820 1.00 0.25 C ATOM 779 O ASP A 55 6.598 -6.497 3.810 1.00 0.44 O ATOM 780 CB ASP A 55 6.053 -8.952 1.420 1.00 0.24 C ATOM 781 CG ASP A 55 6.811 -9.827 0.442 1.00 0.80 C ATOM 782 OD1 ASP A 55 6.637 -9.656 -0.782 1.00 1.51 O ATOM 783 OD2 ASP A 55 7.564 -10.712 0.891 1.00 0.80 O ATOM 0 H ASP A 55 8.301 -8.097 2.943 1.00 0.21 H new ATOM 0 HA ASP A 55 6.636 -7.003 0.760 1.00 0.19 H new ATOM 0 HB2 ASP A 55 5.958 -9.483 2.367 1.00 0.24 H new ATOM 0 HB3 ASP A 55 5.043 -8.793 1.041 1.00 0.24 H new ATOM 788 N VAL A 56 4.673 -6.741 2.681 1.00 0.16 N ATOM 789 CA VAL A 56 3.860 -6.113 3.710 1.00 0.21 C ATOM 790 C VAL A 56 2.406 -6.501 3.527 1.00 0.22 C ATOM 791 O VAL A 56 1.971 -6.779 2.412 1.00 0.30 O ATOM 792 CB VAL A 56 4.018 -4.569 3.680 1.00 0.27 C ATOM 793 CG1 VAL A 56 2.726 -3.848 3.307 1.00 1.39 C ATOM 794 CG2 VAL A 56 4.554 -4.060 5.008 1.00 1.29 C ATOM 0 H VAL A 56 4.150 -7.048 1.861 1.00 0.16 H new ATOM 0 HA VAL A 56 4.202 -6.465 4.683 1.00 0.21 H new ATOM 0 HB VAL A 56 4.739 -4.342 2.895 1.00 0.27 H new ATOM 0 HG11 VAL A 56 2.898 -2.772 3.302 1.00 1.39 H new ATOM 0 HG12 VAL A 56 2.404 -4.168 2.316 1.00 1.39 H new ATOM 0 HG13 VAL A 56 1.952 -4.088 4.036 1.00 1.39 H new ATOM 0 HG21 VAL A 56 4.658 -2.976 4.967 1.00 1.29 H new ATOM 0 HG22 VAL A 56 3.862 -4.328 5.806 1.00 1.29 H new ATOM 0 HG23 VAL A 56 5.527 -4.510 5.204 1.00 1.29 H new ATOM 804 N VAL A 57 1.665 -6.529 4.617 1.00 0.17 N ATOM 805 CA VAL A 57 0.255 -6.861 4.559 1.00 0.20 C ATOM 806 C VAL A 57 -0.579 -5.812 5.290 1.00 0.21 C ATOM 807 O VAL A 57 -0.258 -5.402 6.408 1.00 0.30 O ATOM 808 CB VAL A 57 -0.029 -8.275 5.121 1.00 0.28 C ATOM 809 CG1 VAL A 57 0.294 -8.367 6.606 1.00 0.81 C ATOM 810 CG2 VAL A 57 -1.473 -8.684 4.850 1.00 0.78 C ATOM 0 H VAL A 57 2.015 -6.326 5.553 1.00 0.17 H new ATOM 0 HA VAL A 57 -0.034 -6.864 3.508 1.00 0.20 H new ATOM 0 HB VAL A 57 0.629 -8.973 4.603 1.00 0.28 H new ATOM 0 HG11 VAL A 57 0.081 -9.375 6.963 1.00 0.81 H new ATOM 0 HG12 VAL A 57 1.349 -8.141 6.764 1.00 0.81 H new ATOM 0 HG13 VAL A 57 -0.316 -7.651 7.156 1.00 0.81 H new ATOM 0 HG21 VAL A 57 -1.651 -9.681 5.253 1.00 0.78 H new ATOM 0 HG22 VAL A 57 -2.148 -7.974 5.327 1.00 0.78 H new ATOM 0 HG23 VAL A 57 -1.654 -8.690 3.775 1.00 0.78 H new ATOM 820 N ILE A 58 -1.628 -5.353 4.630 1.00 0.18 N ATOM 821 CA ILE A 58 -2.506 -4.344 5.191 1.00 0.22 C ATOM 822 C ILE A 58 -3.830 -4.977 5.588 1.00 0.29 C ATOM 823 O ILE A 58 -4.376 -5.797 4.848 1.00 0.32 O ATOM 824 CB ILE A 58 -2.771 -3.216 4.180 1.00 0.22 C ATOM 825 CG1 ILE A 58 -1.458 -2.776 3.531 1.00 0.20 C ATOM 826 CG2 ILE A 58 -3.448 -2.036 4.873 1.00 0.29 C ATOM 827 CD1 ILE A 58 -1.622 -1.645 2.552 1.00 0.25 C ATOM 0 H ILE A 58 -1.893 -5.667 3.697 1.00 0.18 H new ATOM 0 HA ILE A 58 -2.016 -3.920 6.068 1.00 0.22 H new ATOM 0 HB ILE A 58 -3.437 -3.587 3.401 1.00 0.22 H new ATOM 0 HG12 ILE A 58 -0.760 -2.472 4.311 1.00 0.20 H new ATOM 0 HG13 ILE A 58 -1.012 -3.628 3.018 1.00 0.20 H new ATOM 0 HG21 ILE A 58 -3.631 -1.244 4.147 1.00 0.29 H new ATOM 0 HG22 ILE A 58 -4.396 -2.361 5.302 1.00 0.29 H new ATOM 0 HG23 ILE A 58 -2.801 -1.660 5.666 1.00 0.29 H new ATOM 0 HD11 ILE A 58 -0.651 -1.385 2.130 1.00 0.25 H new ATOM 0 HD12 ILE A 58 -2.295 -1.952 1.751 1.00 0.25 H new ATOM 0 HD13 ILE A 58 -2.039 -0.778 3.064 1.00 0.25 H new ATOM 839 N GLY A 59 -4.332 -4.597 6.756 1.00 0.35 N ATOM 840 CA GLY A 59 -5.578 -5.148 7.245 1.00 0.43 C ATOM 841 C GLY A 59 -6.789 -4.494 6.616 1.00 0.50 C ATOM 842 O GLY A 59 -6.673 -3.793 5.613 1.00 1.02 O ATOM 0 H GLY A 59 -3.895 -3.914 7.375 1.00 0.35 H new ATOM 0 HA2 GLY A 59 -5.602 -6.219 7.043 1.00 0.43 H new ATOM 0 HA3 GLY A 59 -5.625 -5.027 8.327 1.00 0.43 H new ATOM 846 N GLY A 60 -7.950 -4.696 7.221 1.00 0.35 N ATOM 847 CA GLY A 60 -9.188 -4.222 6.640 1.00 0.36 C ATOM 848 C GLY A 60 -9.820 -3.150 7.485 1.00 0.33 C ATOM 849 O GLY A 60 -9.765 -3.219 8.716 1.00 0.40 O ATOM 0 H GLY A 60 -8.056 -5.184 8.111 1.00 0.35 H new ATOM 0 HA2 GLY A 60 -8.996 -3.832 5.640 1.00 0.36 H new ATOM 0 HA3 GLY A 60 -9.882 -5.056 6.530 1.00 0.36 H new ATOM 853 N ASP A 61 -10.417 -2.158 6.825 1.00 0.28 N ATOM 854 CA ASP A 61 -10.933 -0.972 7.505 1.00 0.31 C ATOM 855 C ASP A 61 -9.801 -0.311 8.292 1.00 0.29 C ATOM 856 O ASP A 61 -10.004 0.311 9.331 1.00 0.43 O ATOM 857 CB ASP A 61 -12.122 -1.338 8.403 1.00 0.41 C ATOM 858 CG ASP A 61 -12.821 -0.125 8.981 1.00 0.87 C ATOM 859 OD1 ASP A 61 -12.851 0.014 10.224 1.00 0.96 O ATOM 860 OD2 ASP A 61 -13.354 0.688 8.195 1.00 1.26 O ATOM 0 H ASP A 61 -10.555 -2.153 5.814 1.00 0.28 H new ATOM 0 HA ASP A 61 -11.302 -0.257 6.770 1.00 0.31 H new ATOM 0 HB2 ASP A 61 -12.839 -1.924 7.827 1.00 0.41 H new ATOM 0 HB3 ASP A 61 -11.773 -1.972 9.218 1.00 0.41 H new ATOM 865 N SER A 62 -8.593 -0.474 7.767 1.00 0.22 N ATOM 866 CA SER A 62 -7.396 0.060 8.387 1.00 0.26 C ATOM 867 C SER A 62 -6.797 1.173 7.534 1.00 0.22 C ATOM 868 O SER A 62 -7.121 1.308 6.352 1.00 0.23 O ATOM 869 CB SER A 62 -6.373 -1.057 8.560 1.00 0.32 C ATOM 870 OG SER A 62 -6.974 -2.210 9.130 1.00 1.19 O ATOM 0 H SER A 62 -8.420 -0.981 6.899 1.00 0.22 H new ATOM 0 HA SER A 62 -7.661 0.473 9.360 1.00 0.26 H new ATOM 0 HB2 SER A 62 -5.937 -1.309 7.593 1.00 0.32 H new ATOM 0 HB3 SER A 62 -5.558 -0.714 9.197 1.00 0.32 H new ATOM 0 HG SER A 62 -6.300 -2.914 9.230 1.00 1.19 H new ATOM 876 N ILE A 63 -5.923 1.959 8.142 1.00 0.20 N ATOM 877 CA ILE A 63 -5.250 3.050 7.449 1.00 0.19 C ATOM 878 C ILE A 63 -3.790 3.120 7.888 1.00 0.24 C ATOM 879 O ILE A 63 -3.496 3.152 9.083 1.00 0.38 O ATOM 880 CB ILE A 63 -5.945 4.409 7.714 1.00 0.19 C ATOM 881 CG1 ILE A 63 -7.367 4.393 7.148 1.00 0.19 C ATOM 882 CG2 ILE A 63 -5.146 5.554 7.106 1.00 0.24 C ATOM 883 CD1 ILE A 63 -8.163 5.645 7.442 1.00 0.25 C ATOM 0 H ILE A 63 -5.660 1.861 9.123 1.00 0.20 H new ATOM 0 HA ILE A 63 -5.303 2.850 6.379 1.00 0.19 H new ATOM 0 HB ILE A 63 -5.996 4.565 8.792 1.00 0.19 H new ATOM 0 HG12 ILE A 63 -7.315 4.254 6.068 1.00 0.19 H new ATOM 0 HG13 ILE A 63 -7.899 3.533 7.555 1.00 0.19 H new ATOM 0 HG21 ILE A 63 -5.654 6.498 7.305 1.00 0.24 H new ATOM 0 HG22 ILE A 63 -4.150 5.577 7.548 1.00 0.24 H new ATOM 0 HG23 ILE A 63 -5.062 5.407 6.029 1.00 0.24 H new ATOM 0 HD11 ILE A 63 -9.158 5.554 7.007 1.00 0.25 H new ATOM 0 HD12 ILE A 63 -8.249 5.777 8.521 1.00 0.25 H new ATOM 0 HD13 ILE A 63 -7.656 6.508 7.010 1.00 0.25 H new ATOM 895 N VAL A 64 -2.883 3.132 6.924 1.00 0.15 N ATOM 896 CA VAL A 64 -1.460 3.140 7.218 1.00 0.18 C ATOM 897 C VAL A 64 -0.710 3.900 6.130 1.00 0.15 C ATOM 898 O VAL A 64 -1.087 3.850 4.961 1.00 0.13 O ATOM 899 CB VAL A 64 -0.906 1.698 7.348 1.00 0.23 C ATOM 900 CG1 VAL A 64 -1.038 0.935 6.036 1.00 0.98 C ATOM 901 CG2 VAL A 64 0.538 1.708 7.824 1.00 1.00 C ATOM 0 H VAL A 64 -3.108 3.136 5.929 1.00 0.15 H new ATOM 0 HA VAL A 64 -1.311 3.642 8.174 1.00 0.18 H new ATOM 0 HB VAL A 64 -1.506 1.181 8.097 1.00 0.23 H new ATOM 0 HG11 VAL A 64 -0.641 -0.073 6.159 1.00 0.98 H new ATOM 0 HG12 VAL A 64 -2.089 0.879 5.752 1.00 0.98 H new ATOM 0 HG13 VAL A 64 -0.479 1.452 5.256 1.00 0.98 H new ATOM 0 HG21 VAL A 64 0.901 0.684 7.906 1.00 1.00 H new ATOM 0 HG22 VAL A 64 1.153 2.255 7.109 1.00 1.00 H new ATOM 0 HG23 VAL A 64 0.597 2.193 8.798 1.00 1.00 H new ATOM 911 N GLU A 65 0.326 4.624 6.512 1.00 0.18 N ATOM 912 CA GLU A 65 1.076 5.409 5.552 1.00 0.16 C ATOM 913 C GLU A 65 2.389 4.718 5.215 1.00 0.13 C ATOM 914 O GLU A 65 3.104 4.252 6.104 1.00 0.15 O ATOM 915 CB GLU A 65 1.328 6.814 6.094 1.00 0.22 C ATOM 916 CG GLU A 65 1.855 7.776 5.045 1.00 0.33 C ATOM 917 CD GLU A 65 1.919 9.200 5.544 1.00 0.38 C ATOM 918 OE1 GLU A 65 3.030 9.689 5.828 1.00 0.67 O ATOM 919 OE2 GLU A 65 0.854 9.842 5.658 1.00 0.45 O ATOM 0 H GLU A 65 0.664 4.684 7.472 1.00 0.18 H new ATOM 0 HA GLU A 65 0.489 5.496 4.637 1.00 0.16 H new ATOM 0 HB2 GLU A 65 0.399 7.209 6.506 1.00 0.22 H new ATOM 0 HB3 GLU A 65 2.042 6.756 6.916 1.00 0.22 H new ATOM 0 HG2 GLU A 65 2.850 7.459 4.734 1.00 0.33 H new ATOM 0 HG3 GLU A 65 1.216 7.732 4.163 1.00 0.33 H new ATOM 926 N MET A 66 2.687 4.650 3.925 1.00 0.12 N ATOM 927 CA MET A 66 3.886 3.978 3.438 1.00 0.14 C ATOM 928 C MET A 66 5.132 4.762 3.835 1.00 0.13 C ATOM 929 O MET A 66 5.597 5.629 3.094 1.00 0.17 O ATOM 930 CB MET A 66 3.831 3.807 1.913 1.00 0.19 C ATOM 931 CG MET A 66 2.538 3.181 1.408 1.00 0.30 C ATOM 932 SD MET A 66 1.963 1.817 2.440 1.00 0.88 S ATOM 933 CE MET A 66 3.151 0.551 2.031 1.00 0.31 C ATOM 0 H MET A 66 2.109 5.056 3.189 1.00 0.12 H new ATOM 0 HA MET A 66 3.933 2.989 3.895 1.00 0.14 H new ATOM 0 HB2 MET A 66 3.959 4.782 1.443 1.00 0.19 H new ATOM 0 HB3 MET A 66 4.671 3.188 1.596 1.00 0.19 H new ATOM 0 HG2 MET A 66 1.764 3.947 1.363 1.00 0.30 H new ATOM 0 HG3 MET A 66 2.689 2.821 0.390 1.00 0.30 H new ATOM 0 HE1 MET A 66 3.212 -0.168 2.848 1.00 0.31 H new ATOM 0 HE2 MET A 66 2.839 0.040 1.120 1.00 0.31 H new ATOM 0 HE3 MET A 66 4.129 1.006 1.875 1.00 0.31 H new ATOM 943 N THR A 67 5.658 4.450 5.008 1.00 0.13 N ATOM 944 CA THR A 67 6.793 5.160 5.562 1.00 0.14 C ATOM 945 C THR A 67 8.009 4.244 5.703 1.00 0.15 C ATOM 946 O THR A 67 8.044 3.157 5.127 1.00 0.16 O ATOM 947 CB THR A 67 6.426 5.747 6.935 1.00 0.19 C ATOM 948 OG1 THR A 67 5.790 4.740 7.733 1.00 0.29 O ATOM 949 CG2 THR A 67 5.500 6.943 6.785 1.00 0.29 C ATOM 0 H THR A 67 5.308 3.697 5.601 1.00 0.13 H new ATOM 0 HA THR A 67 7.051 5.966 4.875 1.00 0.14 H new ATOM 0 HB THR A 67 7.341 6.081 7.424 1.00 0.19 H new ATOM 0 HG1 THR A 67 5.558 5.115 8.608 1.00 0.29 H new ATOM 0 HG21 THR A 67 5.255 7.340 7.770 1.00 0.29 H new ATOM 0 HG22 THR A 67 5.995 7.715 6.196 1.00 0.29 H new ATOM 0 HG23 THR A 67 4.584 6.633 6.281 1.00 0.29 H new ATOM 957 N ASP A 68 8.996 4.684 6.472 1.00 0.18 N ATOM 958 CA ASP A 68 10.226 3.921 6.660 1.00 0.23 C ATOM 959 C ASP A 68 9.972 2.654 7.467 1.00 0.25 C ATOM 960 O ASP A 68 10.503 1.590 7.149 1.00 0.34 O ATOM 961 CB ASP A 68 11.286 4.780 7.350 1.00 0.32 C ATOM 962 CG ASP A 68 12.580 4.031 7.590 1.00 1.10 C ATOM 963 OD1 ASP A 68 13.415 3.957 6.659 1.00 2.13 O ATOM 964 OD2 ASP A 68 12.773 3.521 8.714 1.00 0.96 O ATOM 0 H ASP A 68 8.970 5.569 6.978 1.00 0.18 H new ATOM 0 HA ASP A 68 10.591 3.629 5.675 1.00 0.23 H new ATOM 0 HB2 ASP A 68 11.488 5.660 6.740 1.00 0.32 H new ATOM 0 HB3 ASP A 68 10.895 5.136 8.303 1.00 0.32 H new ATOM 969 N GLU A 69 9.146 2.766 8.506 1.00 0.29 N ATOM 970 CA GLU A 69 8.779 1.609 9.315 1.00 0.39 C ATOM 971 C GLU A 69 8.059 0.578 8.464 1.00 0.35 C ATOM 972 O GLU A 69 8.130 -0.628 8.711 1.00 0.49 O ATOM 973 CB GLU A 69 7.897 2.027 10.485 1.00 0.49 C ATOM 974 CG GLU A 69 8.624 2.861 11.519 1.00 0.96 C ATOM 975 CD GLU A 69 7.813 3.054 12.779 1.00 1.71 C ATOM 976 OE1 GLU A 69 7.023 4.016 12.844 1.00 2.51 O ATOM 977 OE2 GLU A 69 7.959 2.238 13.715 1.00 1.93 O ATOM 0 H GLU A 69 8.721 3.643 8.805 1.00 0.29 H new ATOM 0 HA GLU A 69 9.693 1.166 9.711 1.00 0.39 H new ATOM 0 HB2 GLU A 69 7.047 2.593 10.105 1.00 0.49 H new ATOM 0 HB3 GLU A 69 7.497 1.134 10.965 1.00 0.49 H new ATOM 0 HG2 GLU A 69 9.570 2.381 11.769 1.00 0.96 H new ATOM 0 HG3 GLU A 69 8.864 3.835 11.092 1.00 0.96 H new ATOM 984 N ILE A 70 7.371 1.082 7.462 1.00 0.21 N ATOM 985 CA ILE A 70 6.683 0.265 6.489 1.00 0.18 C ATOM 986 C ILE A 70 7.676 -0.394 5.535 1.00 0.18 C ATOM 987 O ILE A 70 7.675 -1.611 5.347 1.00 0.24 O ATOM 988 CB ILE A 70 5.684 1.137 5.702 1.00 0.16 C ATOM 989 CG1 ILE A 70 4.339 1.194 6.417 1.00 0.18 C ATOM 990 CG2 ILE A 70 5.508 0.634 4.290 1.00 0.25 C ATOM 991 CD1 ILE A 70 3.456 -0.013 6.159 1.00 0.23 C ATOM 0 H ILE A 70 7.273 2.084 7.299 1.00 0.21 H new ATOM 0 HA ILE A 70 6.142 -0.525 7.011 1.00 0.18 H new ATOM 0 HB ILE A 70 6.095 2.145 5.651 1.00 0.16 H new ATOM 0 HG12 ILE A 70 4.512 1.283 7.489 1.00 0.18 H new ATOM 0 HG13 ILE A 70 3.809 2.094 6.103 1.00 0.18 H new ATOM 0 HG21 ILE A 70 4.798 1.271 3.763 1.00 0.25 H new ATOM 0 HG22 ILE A 70 6.468 0.656 3.774 1.00 0.25 H new ATOM 0 HG23 ILE A 70 5.131 -0.389 4.312 1.00 0.25 H new ATOM 0 HD11 ILE A 70 2.517 0.100 6.701 1.00 0.23 H new ATOM 0 HD12 ILE A 70 3.251 -0.092 5.091 1.00 0.23 H new ATOM 0 HD13 ILE A 70 3.965 -0.915 6.499 1.00 0.23 H new ATOM 1003 N TYR A 71 8.528 0.422 4.952 1.00 0.16 N ATOM 1004 CA TYR A 71 9.478 -0.044 3.963 1.00 0.17 C ATOM 1005 C TYR A 71 10.877 -0.120 4.565 1.00 0.27 C ATOM 1006 O TYR A 71 11.707 0.772 4.374 1.00 0.31 O ATOM 1007 CB TYR A 71 9.448 0.881 2.741 1.00 0.15 C ATOM 1008 CG TYR A 71 10.252 0.390 1.560 1.00 0.13 C ATOM 1009 CD1 TYR A 71 10.839 -0.867 1.546 1.00 0.15 C ATOM 1010 CD2 TYR A 71 10.419 1.198 0.455 1.00 0.13 C ATOM 1011 CE1 TYR A 71 11.574 -1.294 0.466 1.00 0.17 C ATOM 1012 CE2 TYR A 71 11.150 0.777 -0.634 1.00 0.14 C ATOM 1013 CZ TYR A 71 11.727 -0.469 -0.623 1.00 0.15 C ATOM 1014 OH TYR A 71 12.461 -0.891 -1.702 1.00 0.21 O ATOM 0 H TYR A 71 8.582 1.421 5.148 1.00 0.16 H new ATOM 0 HA TYR A 71 9.201 -1.048 3.641 1.00 0.17 H new ATOM 0 HB2 TYR A 71 8.412 1.015 2.428 1.00 0.15 H new ATOM 0 HB3 TYR A 71 9.821 1.862 3.035 1.00 0.15 H new ATOM 0 HD1 TYR A 71 10.716 -1.520 2.397 1.00 0.15 H new ATOM 0 HD2 TYR A 71 9.968 2.179 0.443 1.00 0.13 H new ATOM 0 HE1 TYR A 71 12.029 -2.273 0.473 1.00 0.17 H new ATOM 0 HE2 TYR A 71 11.269 1.423 -1.491 1.00 0.14 H new ATOM 0 HH TYR A 71 13.113 -0.201 -1.944 1.00 0.21 H new