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) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot 180:sc= -0.355 USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=-0.46) USER MOD Single : A 18 SER OG : rot -178:sc= -0.779 USER MOD Single : A 20 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 22 GLN :FLIP amide:sc= 0 F(o=-0.85,f=0) USER MOD Single : A 27 LYS NZ :NH3+ 171:sc=-0.00127 (180deg=-0.0785) USER MOD Single : A 37 THR OG1 : rot 180:sc= 0 USER MOD Single : A 40 THR OG1 : rot -178:sc= 2.19 USER MOD Single : A 45 SER OG : rot 57:sc= 1.33 USER MOD Single : A 47 THR OG1 : rot 180:sc= -0.737 USER MOD Single : A 54 THR OG1 : rot -88:sc= 1.06 USER MOD Single : A 62 SER OG : rot 180:sc= 0 USER MOD Single : A 66 MET CE :methyl 168:sc= -5.79! (180deg=-6.43!) USER MOD Single : A 67 THR OG1 : rot 180:sc= 0 USER MOD Single : A 71 TYR OH : rot -140:sc= -0.344 USER MOD ----------------------------------------------------------------- ATOM 8 N ASN A 2 9.398 7.748 -5.840 1.00 0.45 N ATOM 9 CA ASN A 2 9.615 6.538 -6.622 1.00 0.32 C ATOM 10 C ASN A 2 8.742 5.409 -6.115 1.00 0.22 C ATOM 11 O ASN A 2 8.322 5.405 -4.955 1.00 0.22 O ATOM 12 CB ASN A 2 11.082 6.107 -6.567 1.00 0.41 C ATOM 13 CG ASN A 2 12.004 7.078 -7.267 1.00 1.21 C ATOM 14 OD1 ASN A 2 12.542 7.999 -6.654 1.00 2.00 O ATOM 15 ND2 ASN A 2 12.185 6.885 -8.563 1.00 1.83 N ATOM 0 HA ASN A 2 9.349 6.762 -7.655 1.00 0.32 H new ATOM 0 HB2 ASN A 2 11.388 6.009 -5.526 1.00 0.41 H new ATOM 0 HB3 ASN A 2 11.184 5.123 -7.024 1.00 0.41 H new ATOM 0 HD21 ASN A 2 12.790 7.513 -9.092 1.00 1.83 H new ATOM 0 HD22 ASN A 2 11.720 6.108 -9.033 1.00 1.83 H new ATOM 22 N ALA A 3 8.463 4.462 -6.995 1.00 0.18 N ATOM 23 CA ALA A 3 7.680 3.296 -6.641 1.00 0.14 C ATOM 24 C ALA A 3 8.513 2.355 -5.789 1.00 0.15 C ATOM 25 O ALA A 3 9.502 1.785 -6.247 1.00 0.24 O ATOM 26 CB ALA A 3 7.169 2.604 -7.887 1.00 0.17 C ATOM 0 H ALA A 3 8.771 4.481 -7.967 1.00 0.18 H new ATOM 0 HA ALA A 3 6.814 3.609 -6.058 1.00 0.14 H new ATOM 0 HB1 ALA A 3 6.583 1.730 -7.603 1.00 0.17 H new ATOM 0 HB2 ALA A 3 6.543 3.292 -8.455 1.00 0.17 H new ATOM 0 HB3 ALA A 3 8.013 2.291 -8.501 1.00 0.17 H new ATOM 32 N ILE A 4 8.103 2.207 -4.548 1.00 0.10 N ATOM 33 CA ILE A 4 8.878 1.492 -3.551 1.00 0.10 C ATOM 34 C ILE A 4 8.427 0.042 -3.415 1.00 0.09 C ATOM 35 O ILE A 4 9.129 -0.791 -2.834 1.00 0.11 O ATOM 36 CB ILE A 4 8.757 2.196 -2.193 1.00 0.11 C ATOM 37 CG1 ILE A 4 7.315 2.141 -1.683 1.00 0.12 C ATOM 38 CG2 ILE A 4 9.233 3.633 -2.317 1.00 0.14 C ATOM 39 CD1 ILE A 4 7.120 2.768 -0.318 1.00 0.15 C ATOM 0 H ILE A 4 7.220 2.580 -4.198 1.00 0.10 H new ATOM 0 HA ILE A 4 9.917 1.491 -3.879 1.00 0.10 H new ATOM 0 HB ILE A 4 9.386 1.680 -1.468 1.00 0.11 H new ATOM 0 HG12 ILE A 4 6.668 2.646 -2.400 1.00 0.12 H new ATOM 0 HG13 ILE A 4 6.994 1.100 -1.643 1.00 0.12 H new ATOM 0 HG21 ILE A 4 9.146 4.130 -1.351 1.00 0.14 H new ATOM 0 HG22 ILE A 4 10.275 3.645 -2.638 1.00 0.14 H new ATOM 0 HG23 ILE A 4 8.621 4.157 -3.051 1.00 0.14 H new ATOM 0 HD11 ILE A 4 6.072 2.689 -0.028 1.00 0.15 H new ATOM 0 HD12 ILE A 4 7.739 2.248 0.413 1.00 0.15 H new ATOM 0 HD13 ILE A 4 7.408 3.819 -0.356 1.00 0.15 H new ATOM 51 N GLY A 5 7.258 -0.256 -3.948 1.00 0.09 N ATOM 52 CA GLY A 5 6.728 -1.600 -3.878 1.00 0.09 C ATOM 53 C GLY A 5 5.557 -1.778 -4.801 1.00 0.08 C ATOM 54 O GLY A 5 5.122 -0.823 -5.439 1.00 0.10 O ATOM 0 H GLY A 5 6.660 0.413 -4.432 1.00 0.09 H new ATOM 0 HA2 GLY A 5 7.509 -2.314 -4.138 1.00 0.09 H new ATOM 0 HA3 GLY A 5 6.423 -1.819 -2.855 1.00 0.09 H new ATOM 58 N PHE A 6 5.047 -2.992 -4.880 1.00 0.08 N ATOM 59 CA PHE A 6 3.987 -3.309 -5.821 1.00 0.08 C ATOM 60 C PHE A 6 3.009 -4.302 -5.222 1.00 0.09 C ATOM 61 O PHE A 6 3.377 -5.138 -4.398 1.00 0.10 O ATOM 62 CB PHE A 6 4.588 -3.870 -7.105 1.00 0.09 C ATOM 63 CG PHE A 6 5.464 -2.882 -7.821 1.00 0.11 C ATOM 64 CD1 PHE A 6 4.946 -2.009 -8.774 1.00 0.15 C ATOM 65 CD2 PHE A 6 6.818 -2.843 -7.548 1.00 0.13 C ATOM 66 CE1 PHE A 6 5.772 -1.119 -9.432 1.00 0.18 C ATOM 67 CE2 PHE A 6 7.646 -1.954 -8.204 1.00 0.16 C ATOM 68 CZ PHE A 6 7.044 -1.017 -9.142 1.00 0.20 C ATOM 0 H PHE A 6 5.349 -3.777 -4.303 1.00 0.08 H new ATOM 0 HA PHE A 6 3.441 -2.393 -6.049 1.00 0.08 H new ATOM 0 HB2 PHE A 6 5.171 -4.760 -6.869 1.00 0.09 H new ATOM 0 HB3 PHE A 6 3.783 -4.183 -7.770 1.00 0.09 H new ATOM 0 HD1 PHE A 6 3.890 -2.028 -9.000 1.00 0.15 H new ATOM 0 HD2 PHE A 6 7.234 -3.516 -6.813 1.00 0.13 H new ATOM 0 HE1 PHE A 6 5.357 -0.491 -10.206 1.00 0.18 H new ATOM 0 HE2 PHE A 6 8.711 -1.954 -8.026 1.00 0.16 H new ATOM 0 HZ PHE A 6 7.644 -0.242 -9.596 1.00 0.20 H new ATOM 78 N ILE A 7 1.760 -4.192 -5.631 1.00 0.09 N ATOM 79 CA ILE A 7 0.704 -5.059 -5.127 1.00 0.09 C ATOM 80 C ILE A 7 0.791 -6.445 -5.751 1.00 0.11 C ATOM 81 O ILE A 7 0.755 -6.589 -6.972 1.00 0.14 O ATOM 82 CB ILE A 7 -0.692 -4.479 -5.425 1.00 0.10 C ATOM 83 CG1 ILE A 7 -0.787 -3.027 -4.949 1.00 0.11 C ATOM 84 CG2 ILE A 7 -1.774 -5.330 -4.764 1.00 0.10 C ATOM 85 CD1 ILE A 7 -0.576 -2.852 -3.463 1.00 0.11 C ATOM 0 H ILE A 7 1.446 -3.505 -6.317 1.00 0.09 H new ATOM 0 HA ILE A 7 0.845 -5.129 -4.048 1.00 0.09 H new ATOM 0 HB ILE A 7 -0.848 -4.496 -6.504 1.00 0.10 H new ATOM 0 HG12 ILE A 7 -0.047 -2.431 -5.483 1.00 0.11 H new ATOM 0 HG13 ILE A 7 -1.767 -2.632 -5.215 1.00 0.11 H new ATOM 0 HG21 ILE A 7 -2.754 -4.907 -4.984 1.00 0.10 H new ATOM 0 HG22 ILE A 7 -1.723 -6.348 -5.150 1.00 0.10 H new ATOM 0 HG23 ILE A 7 -1.618 -5.343 -3.685 1.00 0.10 H new ATOM 0 HD11 ILE A 7 -0.659 -1.796 -3.206 1.00 0.11 H new ATOM 0 HD12 ILE A 7 -1.332 -3.419 -2.919 1.00 0.11 H new ATOM 0 HD13 ILE A 7 0.415 -3.215 -3.191 1.00 0.11 H new ATOM 97 N THR A 8 0.902 -7.455 -4.909 1.00 0.12 N ATOM 98 CA THR A 8 0.960 -8.831 -5.375 1.00 0.15 C ATOM 99 C THR A 8 -0.265 -9.600 -4.909 1.00 0.16 C ATOM 100 O THR A 8 -0.694 -10.567 -5.541 1.00 0.20 O ATOM 101 CB THR A 8 2.239 -9.502 -4.866 1.00 0.16 C ATOM 102 OG1 THR A 8 2.296 -9.411 -3.437 1.00 0.17 O ATOM 103 CG2 THR A 8 3.454 -8.820 -5.462 1.00 0.17 C ATOM 0 H THR A 8 0.954 -7.350 -3.896 1.00 0.12 H new ATOM 0 HA THR A 8 0.972 -8.833 -6.465 1.00 0.15 H new ATOM 0 HB THR A 8 2.232 -10.550 -5.165 1.00 0.16 H new ATOM 0 HG1 THR A 8 3.114 -9.843 -3.114 1.00 0.17 H new ATOM 0 HG21 THR A 8 4.359 -9.303 -5.095 1.00 0.17 H new ATOM 0 HG22 THR A 8 3.417 -8.896 -6.549 1.00 0.17 H new ATOM 0 HG23 THR A 8 3.460 -7.769 -5.172 1.00 0.17 H new ATOM 111 N LYS A 9 -0.832 -9.148 -3.806 1.00 0.15 N ATOM 112 CA LYS A 9 -2.093 -9.672 -3.327 1.00 0.17 C ATOM 113 C LYS A 9 -2.965 -8.510 -2.891 1.00 0.14 C ATOM 114 O LYS A 9 -2.457 -7.504 -2.398 1.00 0.17 O ATOM 115 CB LYS A 9 -1.894 -10.645 -2.165 1.00 0.22 C ATOM 116 CG LYS A 9 -3.165 -11.380 -1.782 1.00 0.33 C ATOM 117 CD LYS A 9 -2.974 -12.206 -0.527 1.00 1.11 C ATOM 118 CE LYS A 9 -4.227 -12.996 -0.191 1.00 1.47 C ATOM 119 NZ LYS A 9 -4.034 -13.863 0.999 1.00 2.36 N ATOM 0 H LYS A 9 -0.433 -8.413 -3.222 1.00 0.15 H new ATOM 0 HA LYS A 9 -2.573 -10.226 -4.134 1.00 0.17 H new ATOM 0 HB2 LYS A 9 -1.128 -11.372 -2.434 1.00 0.22 H new ATOM 0 HB3 LYS A 9 -1.523 -10.097 -1.299 1.00 0.22 H new ATOM 0 HG2 LYS A 9 -3.969 -10.661 -1.626 1.00 0.33 H new ATOM 0 HG3 LYS A 9 -3.472 -12.029 -2.602 1.00 0.33 H new ATOM 0 HD2 LYS A 9 -2.136 -12.890 -0.663 1.00 1.11 H new ATOM 0 HD3 LYS A 9 -2.720 -11.551 0.307 1.00 1.11 H new ATOM 0 HE2 LYS A 9 -5.052 -12.307 -0.008 1.00 1.47 H new ATOM 0 HE3 LYS A 9 -4.508 -13.611 -1.046 1.00 1.47 H new ATOM 0 HZ1 LYS A 9 -4.912 -14.385 1.194 1.00 2.36 H new ATOM 0 HZ2 LYS A 9 -3.264 -14.538 0.816 1.00 2.36 H new ATOM 0 HZ3 LYS A 9 -3.791 -13.275 1.821 1.00 2.36 H new ATOM 133 N LEU A 10 -4.257 -8.639 -3.086 1.00 0.13 N ATOM 134 CA LEU A 10 -5.181 -7.576 -2.761 1.00 0.13 C ATOM 135 C LEU A 10 -6.581 -8.128 -2.572 1.00 0.13 C ATOM 136 O LEU A 10 -7.005 -9.040 -3.285 1.00 0.17 O ATOM 137 CB LEU A 10 -5.157 -6.525 -3.866 1.00 0.13 C ATOM 138 CG LEU A 10 -6.128 -5.361 -3.696 1.00 0.16 C ATOM 139 CD1 LEU A 10 -5.439 -4.070 -4.069 1.00 0.20 C ATOM 140 CD2 LEU A 10 -7.370 -5.561 -4.551 1.00 0.18 C ATOM 0 H LEU A 10 -4.695 -9.476 -3.471 1.00 0.13 H new ATOM 0 HA LEU A 10 -4.876 -7.110 -1.824 1.00 0.13 H new ATOM 0 HB2 LEU A 10 -4.146 -6.123 -3.937 1.00 0.13 H new ATOM 0 HB3 LEU A 10 -5.372 -7.017 -4.814 1.00 0.13 H new ATOM 0 HG LEU A 10 -6.441 -5.316 -2.653 1.00 0.16 H new ATOM 0 HD11 LEU A 10 -6.133 -3.239 -3.947 1.00 0.20 H new ATOM 0 HD12 LEU A 10 -4.575 -3.919 -3.422 1.00 0.20 H new ATOM 0 HD13 LEU A 10 -5.111 -4.120 -5.107 1.00 0.20 H new ATOM 0 HD21 LEU A 10 -8.047 -4.718 -4.412 1.00 0.18 H new ATOM 0 HD22 LEU A 10 -7.083 -5.627 -5.600 1.00 0.18 H new ATOM 0 HD23 LEU A 10 -7.872 -6.482 -4.254 1.00 0.18 H new ATOM 152 N ASP A 11 -7.283 -7.585 -1.597 1.00 0.14 N ATOM 153 CA ASP A 11 -8.642 -8.000 -1.310 1.00 0.16 C ATOM 154 C ASP A 11 -9.437 -6.886 -0.692 1.00 0.16 C ATOM 155 O ASP A 11 -8.902 -6.050 0.037 1.00 0.19 O ATOM 156 CB ASP A 11 -8.647 -9.212 -0.381 1.00 0.25 C ATOM 157 CG ASP A 11 -9.834 -9.274 0.561 1.00 1.08 C ATOM 158 OD1 ASP A 11 -9.697 -8.860 1.729 1.00 1.94 O ATOM 159 OD2 ASP A 11 -10.904 -9.769 0.139 1.00 1.41 O ATOM 0 H ASP A 11 -6.931 -6.849 -0.985 1.00 0.14 H new ATOM 0 HA ASP A 11 -9.109 -8.270 -2.257 1.00 0.16 H new ATOM 0 HB2 ASP A 11 -8.631 -10.118 -0.986 1.00 0.25 H new ATOM 0 HB3 ASP A 11 -7.730 -9.206 0.209 1.00 0.25 H new ATOM 164 N GLY A 12 -10.709 -6.871 -1.012 1.00 0.23 N ATOM 165 CA GLY A 12 -11.622 -6.028 -0.309 1.00 0.23 C ATOM 166 C GLY A 12 -11.652 -4.612 -0.840 1.00 0.20 C ATOM 167 O GLY A 12 -11.378 -4.376 -2.017 1.00 0.27 O ATOM 0 H GLY A 12 -11.126 -7.434 -1.753 1.00 0.23 H new ATOM 0 HA2 GLY A 12 -12.623 -6.455 -0.372 1.00 0.23 H new ATOM 0 HA3 GLY A 12 -11.350 -6.008 0.746 1.00 0.23 H new ATOM 171 N SER A 13 -11.985 -3.673 0.027 1.00 0.18 N ATOM 172 CA SER A 13 -12.055 -2.277 -0.341 1.00 0.18 C ATOM 173 C SER A 13 -10.741 -1.590 -0.003 1.00 0.15 C ATOM 174 O SER A 13 -10.335 -1.567 1.160 1.00 0.19 O ATOM 175 CB SER A 13 -13.207 -1.626 0.413 1.00 0.23 C ATOM 176 OG SER A 13 -14.427 -2.299 0.146 1.00 1.16 O ATOM 0 H SER A 13 -12.214 -3.860 1.003 1.00 0.18 H new ATOM 0 HA SER A 13 -12.227 -2.181 -1.413 1.00 0.18 H new ATOM 0 HB2 SER A 13 -13.003 -1.644 1.484 1.00 0.23 H new ATOM 0 HB3 SER A 13 -13.293 -0.579 0.122 1.00 0.23 H new ATOM 0 HG SER A 13 -15.154 -1.867 0.641 1.00 1.16 H new ATOM 182 N VAL A 14 -10.064 -1.060 -1.012 1.00 0.13 N ATOM 183 CA VAL A 14 -8.772 -0.426 -0.795 1.00 0.12 C ATOM 184 C VAL A 14 -8.652 0.887 -1.564 1.00 0.11 C ATOM 185 O VAL A 14 -9.268 1.083 -2.613 1.00 0.13 O ATOM 186 CB VAL A 14 -7.587 -1.341 -1.185 1.00 0.16 C ATOM 187 CG1 VAL A 14 -7.798 -2.762 -0.688 1.00 0.19 C ATOM 188 CG2 VAL A 14 -7.348 -1.318 -2.682 1.00 0.20 C ATOM 0 H VAL A 14 -10.384 -1.056 -1.980 1.00 0.13 H new ATOM 0 HA VAL A 14 -8.721 -0.229 0.276 1.00 0.12 H new ATOM 0 HB VAL A 14 -6.695 -0.949 -0.697 1.00 0.16 H new ATOM 0 HG11 VAL A 14 -6.948 -3.379 -0.979 1.00 0.19 H new ATOM 0 HG12 VAL A 14 -7.889 -2.758 0.398 1.00 0.19 H new ATOM 0 HG13 VAL A 14 -8.709 -3.169 -1.127 1.00 0.19 H new ATOM 0 HG21 VAL A 14 -6.509 -1.970 -2.927 1.00 0.20 H new ATOM 0 HG22 VAL A 14 -8.242 -1.667 -3.199 1.00 0.20 H new ATOM 0 HG23 VAL A 14 -7.120 -0.300 -2.999 1.00 0.20 H new ATOM 198 N THR A 15 -7.855 1.776 -1.009 1.00 0.10 N ATOM 199 CA THR A 15 -7.586 3.083 -1.582 1.00 0.10 C ATOM 200 C THR A 15 -6.210 3.539 -1.137 1.00 0.10 C ATOM 201 O THR A 15 -5.686 3.020 -0.158 1.00 0.10 O ATOM 202 CB THR A 15 -8.644 4.110 -1.132 1.00 0.13 C ATOM 203 OG1 THR A 15 -9.480 3.536 -0.114 1.00 0.17 O ATOM 204 CG2 THR A 15 -9.498 4.556 -2.308 1.00 0.17 C ATOM 0 H THR A 15 -7.365 1.609 -0.130 1.00 0.10 H new ATOM 0 HA THR A 15 -7.626 3.009 -2.669 1.00 0.10 H new ATOM 0 HB THR A 15 -8.128 4.982 -0.729 1.00 0.13 H new ATOM 0 HG1 THR A 15 -10.149 4.194 0.169 1.00 0.17 H new ATOM 0 HG21 THR A 15 -10.237 5.280 -1.967 1.00 0.17 H new ATOM 0 HG22 THR A 15 -8.863 5.015 -3.065 1.00 0.17 H new ATOM 0 HG23 THR A 15 -10.007 3.692 -2.736 1.00 0.17 H new ATOM 212 N VAL A 16 -5.601 4.465 -1.851 1.00 0.10 N ATOM 213 CA VAL A 16 -4.340 5.020 -1.390 1.00 0.11 C ATOM 214 C VAL A 16 -4.306 6.538 -1.561 1.00 0.11 C ATOM 215 O VAL A 16 -4.711 7.072 -2.590 1.00 0.12 O ATOM 216 CB VAL A 16 -3.117 4.355 -2.076 1.00 0.12 C ATOM 217 CG1 VAL A 16 -2.696 5.069 -3.343 1.00 0.12 C ATOM 218 CG2 VAL A 16 -1.951 4.257 -1.110 1.00 0.16 C ATOM 0 H VAL A 16 -5.947 4.843 -2.733 1.00 0.10 H new ATOM 0 HA VAL A 16 -4.270 4.796 -0.325 1.00 0.11 H new ATOM 0 HB VAL A 16 -3.427 3.351 -2.367 1.00 0.12 H new ATOM 0 HG11 VAL A 16 -1.837 4.560 -3.779 1.00 0.12 H new ATOM 0 HG12 VAL A 16 -3.521 5.063 -4.055 1.00 0.12 H new ATOM 0 HG13 VAL A 16 -2.427 6.099 -3.108 1.00 0.12 H new ATOM 0 HG21 VAL A 16 -1.103 3.788 -1.609 1.00 0.16 H new ATOM 0 HG22 VAL A 16 -1.669 5.256 -0.777 1.00 0.16 H new ATOM 0 HG23 VAL A 16 -2.242 3.656 -0.248 1.00 0.16 H new ATOM 228 N GLN A 17 -3.865 7.211 -0.511 1.00 0.12 N ATOM 229 CA GLN A 17 -3.737 8.660 -0.483 1.00 0.12 C ATOM 230 C GLN A 17 -2.280 9.051 -0.657 1.00 0.13 C ATOM 231 O GLN A 17 -1.510 9.002 0.293 1.00 0.13 O ATOM 232 CB GLN A 17 -4.257 9.189 0.853 1.00 0.14 C ATOM 233 CG GLN A 17 -5.559 9.952 0.747 1.00 0.21 C ATOM 234 CD GLN A 17 -6.132 10.313 2.102 1.00 0.29 C ATOM 235 OE1 GLN A 17 -5.395 10.503 3.071 1.00 0.50 O ATOM 236 NE2 GLN A 17 -7.448 10.414 2.178 1.00 0.51 N ATOM 0 H GLN A 17 -3.582 6.760 0.359 1.00 0.12 H new ATOM 0 HA GLN A 17 -4.321 9.091 -1.296 1.00 0.12 H new ATOM 0 HB2 GLN A 17 -4.394 8.350 1.536 1.00 0.14 H new ATOM 0 HB3 GLN A 17 -3.501 9.839 1.294 1.00 0.14 H new ATOM 0 HG2 GLN A 17 -5.397 10.863 0.170 1.00 0.21 H new ATOM 0 HG3 GLN A 17 -6.284 9.352 0.198 1.00 0.21 H new ATOM 0 HE21 GLN A 17 -8.021 10.248 1.350 1.00 0.51 H new ATOM 0 HE22 GLN A 17 -7.890 10.658 3.064 1.00 0.51 H new ATOM 245 N SER A 18 -1.907 9.441 -1.862 1.00 0.16 N ATOM 246 CA SER A 18 -0.516 9.768 -2.157 1.00 0.21 C ATOM 247 C SER A 18 -0.033 10.960 -1.329 1.00 0.24 C ATOM 248 O SER A 18 -0.804 11.535 -0.558 1.00 0.25 O ATOM 249 CB SER A 18 -0.360 10.062 -3.648 1.00 0.28 C ATOM 250 OG SER A 18 -1.312 11.024 -4.072 1.00 1.25 O ATOM 0 H SER A 18 -2.543 9.540 -2.653 1.00 0.16 H new ATOM 0 HA SER A 18 0.099 8.909 -1.890 1.00 0.21 H new ATOM 0 HB2 SER A 18 0.647 10.427 -3.848 1.00 0.28 H new ATOM 0 HB3 SER A 18 -0.485 9.143 -4.220 1.00 0.28 H new ATOM 0 HG SER A 18 -1.216 11.176 -5.035 1.00 1.25 H new ATOM 256 N ILE A 19 1.226 11.349 -1.493 1.00 0.29 N ATOM 257 CA ILE A 19 1.774 12.473 -0.735 1.00 0.33 C ATOM 258 C ILE A 19 0.985 13.758 -0.982 1.00 0.40 C ATOM 259 O ILE A 19 0.906 14.624 -0.114 1.00 0.59 O ATOM 260 CB ILE A 19 3.262 12.719 -1.050 1.00 0.37 C ATOM 261 CG1 ILE A 19 3.488 12.872 -2.556 1.00 0.44 C ATOM 262 CG2 ILE A 19 4.115 11.593 -0.487 1.00 0.37 C ATOM 263 CD1 ILE A 19 4.948 12.999 -2.936 1.00 0.53 C ATOM 0 H ILE A 19 1.883 10.909 -2.137 1.00 0.29 H new ATOM 0 HA ILE A 19 1.685 12.197 0.316 1.00 0.33 H new ATOM 0 HB ILE A 19 3.562 13.652 -0.573 1.00 0.37 H new ATOM 0 HG12 ILE A 19 3.060 12.011 -3.069 1.00 0.44 H new ATOM 0 HG13 ILE A 19 2.951 13.752 -2.909 1.00 0.44 H new ATOM 0 HG21 ILE A 19 5.164 11.781 -0.717 1.00 0.37 H new ATOM 0 HG22 ILE A 19 3.984 11.543 0.594 1.00 0.37 H new ATOM 0 HG23 ILE A 19 3.809 10.647 -0.933 1.00 0.37 H new ATOM 0 HD11 ILE A 19 5.035 13.104 -4.017 1.00 0.53 H new ATOM 0 HD12 ILE A 19 5.375 13.877 -2.451 1.00 0.53 H new ATOM 0 HD13 ILE A 19 5.487 12.108 -2.614 1.00 0.53 H new ATOM 275 N ASN A 20 0.375 13.861 -2.159 1.00 0.40 N ATOM 276 CA ASN A 20 -0.432 15.031 -2.498 1.00 0.46 C ATOM 277 C ASN A 20 -1.774 14.985 -1.776 1.00 0.40 C ATOM 278 O ASN A 20 -2.516 15.965 -1.757 1.00 0.49 O ATOM 279 CB ASN A 20 -0.672 15.121 -4.008 1.00 0.56 C ATOM 280 CG ASN A 20 0.612 15.146 -4.813 1.00 0.95 C ATOM 281 OD1 ASN A 20 1.250 16.188 -4.957 1.00 1.96 O ATOM 282 ND2 ASN A 20 0.980 14.004 -5.377 1.00 0.83 N ATOM 0 H ASN A 20 0.423 13.153 -2.892 1.00 0.40 H new ATOM 0 HA ASN A 20 0.122 15.913 -2.178 1.00 0.46 H new ATOM 0 HB2 ASN A 20 -1.276 14.271 -4.325 1.00 0.56 H new ATOM 0 HB3 ASN A 20 -1.248 16.021 -4.225 1.00 0.56 H new ATOM 0 HD21 ASN A 20 1.820 13.968 -5.955 1.00 0.83 H new ATOM 0 HD22 ASN A 20 0.423 13.161 -5.233 1.00 0.83 H new ATOM 289 N GLY A 21 -2.081 13.835 -1.190 1.00 0.31 N ATOM 290 CA GLY A 21 -3.345 13.658 -0.503 1.00 0.29 C ATOM 291 C GLY A 21 -4.412 13.199 -1.460 1.00 0.27 C ATOM 292 O GLY A 21 -5.606 13.356 -1.212 1.00 0.32 O ATOM 0 H GLY A 21 -1.472 13.017 -1.179 1.00 0.31 H new ATOM 0 HA2 GLY A 21 -3.230 12.928 0.298 1.00 0.29 H new ATOM 0 HA3 GLY A 21 -3.646 14.597 -0.038 1.00 0.29 H new ATOM 296 N GLN A 22 -3.962 12.632 -2.566 1.00 0.26 N ATOM 297 CA GLN A 22 -4.851 12.155 -3.602 1.00 0.25 C ATOM 298 C GLN A 22 -5.179 10.687 -3.384 1.00 0.19 C ATOM 299 O GLN A 22 -4.281 9.848 -3.338 1.00 0.18 O ATOM 300 CB GLN A 22 -4.203 12.349 -4.967 1.00 0.32 C ATOM 301 CG GLN A 22 -4.070 13.805 -5.377 1.00 0.48 C ATOM 302 CD GLN A 22 -3.506 13.980 -6.776 1.00 1.39 C ATOM 303 OE1 GLN A 22 -2.666 13.050 -7.208 1.00 2.21 O flip ATOM 304 NE2 GLN A 22 -3.824 14.950 -7.465 1.00 2.08 N flip ATOM 0 H GLN A 22 -2.972 12.491 -2.767 1.00 0.26 H new ATOM 0 HA GLN A 22 -5.778 12.727 -3.561 1.00 0.25 H new ATOM 0 HB2 GLN A 22 -3.214 11.891 -4.958 1.00 0.32 H new ATOM 0 HB3 GLN A 22 -4.792 11.822 -5.717 1.00 0.32 H new ATOM 0 HG2 GLN A 22 -5.049 14.282 -5.324 1.00 0.48 H new ATOM 0 HG3 GLN A 22 -3.425 14.320 -4.665 1.00 0.48 H new ATOM 0 HE21 GLN A 22 -4.474 15.645 -7.098 1.00 2.08 H new ATOM 0 HE22 GLN A 22 -3.438 15.058 -8.403 1.00 2.08 H new ATOM 313 N GLU A 23 -6.459 10.388 -3.235 1.00 0.21 N ATOM 314 CA GLU A 23 -6.906 9.024 -3.005 1.00 0.16 C ATOM 315 C GLU A 23 -7.278 8.344 -4.318 1.00 0.19 C ATOM 316 O GLU A 23 -8.202 8.773 -5.017 1.00 0.28 O ATOM 317 CB GLU A 23 -8.091 9.015 -2.036 1.00 0.19 C ATOM 318 CG GLU A 23 -8.823 7.702 -1.950 1.00 0.58 C ATOM 319 CD GLU A 23 -10.017 7.782 -1.027 1.00 0.78 C ATOM 320 OE1 GLU A 23 -11.114 8.141 -1.498 1.00 1.00 O ATOM 321 OE2 GLU A 23 -9.868 7.469 0.173 1.00 0.97 O ATOM 0 H GLU A 23 -7.211 11.076 -3.270 1.00 0.21 H new ATOM 0 HA GLU A 23 -6.085 8.462 -2.559 1.00 0.16 H new ATOM 0 HB2 GLU A 23 -7.732 9.281 -1.042 1.00 0.19 H new ATOM 0 HB3 GLU A 23 -8.796 9.789 -2.338 1.00 0.19 H new ATOM 0 HG2 GLU A 23 -9.153 7.404 -2.945 1.00 0.58 H new ATOM 0 HG3 GLU A 23 -8.141 6.929 -1.596 1.00 0.58 H new ATOM 328 N ARG A 24 -6.546 7.294 -4.654 1.00 0.21 N ATOM 329 CA ARG A 24 -6.835 6.513 -5.847 1.00 0.30 C ATOM 330 C ARG A 24 -7.157 5.084 -5.460 1.00 0.27 C ATOM 331 O ARG A 24 -6.945 4.677 -4.316 1.00 0.33 O ATOM 332 CB ARG A 24 -5.648 6.519 -6.809 1.00 0.43 C ATOM 333 CG ARG A 24 -4.493 5.634 -6.375 1.00 0.45 C ATOM 334 CD ARG A 24 -3.269 5.875 -7.239 1.00 0.51 C ATOM 335 NE ARG A 24 -2.192 4.941 -6.929 1.00 0.66 N ATOM 336 CZ ARG A 24 -1.078 5.274 -6.277 1.00 0.75 C ATOM 337 NH1 ARG A 24 -0.886 6.523 -5.873 1.00 1.55 N ATOM 338 NH2 ARG A 24 -0.148 4.364 -6.017 1.00 1.22 N ATOM 0 H ARG A 24 -5.745 6.962 -4.116 1.00 0.21 H new ATOM 0 HA ARG A 24 -7.691 6.965 -6.347 1.00 0.30 H new ATOM 0 HB2 ARG A 24 -5.990 6.196 -7.792 1.00 0.43 H new ATOM 0 HB3 ARG A 24 -5.287 7.542 -6.917 1.00 0.43 H new ATOM 0 HG2 ARG A 24 -4.250 5.832 -5.331 1.00 0.45 H new ATOM 0 HG3 ARG A 24 -4.788 4.587 -6.440 1.00 0.45 H new ATOM 0 HD2 ARG A 24 -3.542 5.779 -8.290 1.00 0.51 H new ATOM 0 HD3 ARG A 24 -2.917 6.896 -7.093 1.00 0.51 H new ATOM 0 HE ARG A 24 -2.298 3.972 -7.230 1.00 0.66 H new ATOM 0 HH11 ARG A 24 -1.593 7.234 -6.061 1.00 1.55 H new ATOM 0 HH12 ARG A 24 -0.032 6.772 -5.374 1.00 1.55 H new ATOM 0 HH21 ARG A 24 -0.282 3.398 -6.317 1.00 1.22 H new ATOM 0 HH22 ARG A 24 0.700 4.630 -5.517 1.00 1.22 H new ATOM 352 N VAL A 25 -7.648 4.326 -6.420 1.00 0.26 N ATOM 353 CA VAL A 25 -7.960 2.927 -6.190 1.00 0.25 C ATOM 354 C VAL A 25 -6.737 2.072 -6.488 1.00 0.23 C ATOM 355 O VAL A 25 -5.961 2.371 -7.402 1.00 0.32 O ATOM 356 CB VAL A 25 -9.158 2.445 -7.044 1.00 0.31 C ATOM 357 CG1 VAL A 25 -8.809 2.404 -8.524 1.00 0.35 C ATOM 358 CG2 VAL A 25 -9.647 1.084 -6.570 1.00 0.32 C ATOM 0 H VAL A 25 -7.840 4.654 -7.367 1.00 0.26 H new ATOM 0 HA VAL A 25 -8.243 2.822 -5.143 1.00 0.25 H new ATOM 0 HB VAL A 25 -9.965 3.166 -6.914 1.00 0.31 H new ATOM 0 HG11 VAL A 25 -9.674 2.061 -9.092 1.00 0.35 H new ATOM 0 HG12 VAL A 25 -8.527 3.402 -8.859 1.00 0.35 H new ATOM 0 HG13 VAL A 25 -7.976 1.719 -8.683 1.00 0.35 H new ATOM 0 HG21 VAL A 25 -10.489 0.766 -7.185 1.00 0.32 H new ATOM 0 HG22 VAL A 25 -8.839 0.357 -6.656 1.00 0.32 H new ATOM 0 HG23 VAL A 25 -9.963 1.153 -5.529 1.00 0.32 H new ATOM 368 N LEU A 26 -6.550 1.033 -5.702 1.00 0.16 N ATOM 369 CA LEU A 26 -5.440 0.124 -5.908 1.00 0.15 C ATOM 370 C LEU A 26 -5.926 -1.206 -6.458 1.00 0.15 C ATOM 371 O LEU A 26 -6.849 -1.815 -5.918 1.00 0.28 O ATOM 372 CB LEU A 26 -4.675 -0.102 -4.603 1.00 0.15 C ATOM 373 CG LEU A 26 -3.842 1.080 -4.102 1.00 0.17 C ATOM 374 CD1 LEU A 26 -2.925 0.630 -2.981 1.00 0.23 C ATOM 375 CD2 LEU A 26 -3.036 1.697 -5.231 1.00 0.32 C ATOM 0 H LEU A 26 -7.152 0.796 -4.914 1.00 0.16 H new ATOM 0 HA LEU A 26 -4.768 0.579 -6.635 1.00 0.15 H new ATOM 0 HB2 LEU A 26 -5.391 -0.371 -3.827 1.00 0.15 H new ATOM 0 HB3 LEU A 26 -4.013 -0.957 -4.736 1.00 0.15 H new ATOM 0 HG LEU A 26 -4.522 1.842 -3.720 1.00 0.17 H new ATOM 0 HD11 LEU A 26 -2.336 1.477 -2.630 1.00 0.23 H new ATOM 0 HD12 LEU A 26 -3.522 0.238 -2.158 1.00 0.23 H new ATOM 0 HD13 LEU A 26 -2.257 -0.149 -3.348 1.00 0.23 H new ATOM 0 HD21 LEU A 26 -2.454 2.534 -4.847 1.00 0.32 H new ATOM 0 HD22 LEU A 26 -2.363 0.948 -5.649 1.00 0.32 H new ATOM 0 HD23 LEU A 26 -3.712 2.052 -6.009 1.00 0.32 H new ATOM 387 N LYS A 27 -5.328 -1.622 -7.557 1.00 0.30 N ATOM 388 CA LYS A 27 -5.558 -2.943 -8.108 1.00 0.27 C ATOM 389 C LYS A 27 -4.300 -3.775 -7.921 1.00 0.21 C ATOM 390 O LYS A 27 -3.308 -3.286 -7.375 1.00 0.26 O ATOM 391 CB LYS A 27 -5.902 -2.854 -9.596 1.00 0.42 C ATOM 392 CG LYS A 27 -6.969 -1.830 -9.926 1.00 0.61 C ATOM 393 CD LYS A 27 -7.400 -1.956 -11.377 1.00 0.83 C ATOM 394 CE LYS A 27 -8.393 -0.879 -11.762 1.00 1.09 C ATOM 395 NZ LYS A 27 -7.762 0.466 -11.820 1.00 1.65 N ATOM 0 H LYS A 27 -4.670 -1.055 -8.092 1.00 0.30 H new ATOM 0 HA LYS A 27 -6.397 -3.408 -7.591 1.00 0.27 H new ATOM 0 HB2 LYS A 27 -4.997 -2.612 -10.153 1.00 0.42 H new ATOM 0 HB3 LYS A 27 -6.235 -3.833 -9.940 1.00 0.42 H new ATOM 0 HG2 LYS A 27 -7.830 -1.970 -9.272 1.00 0.61 H new ATOM 0 HG3 LYS A 27 -6.587 -0.826 -9.740 1.00 0.61 H new ATOM 0 HD2 LYS A 27 -6.525 -1.892 -12.023 1.00 0.83 H new ATOM 0 HD3 LYS A 27 -7.846 -2.937 -11.540 1.00 0.83 H new ATOM 0 HE2 LYS A 27 -8.828 -1.117 -12.733 1.00 1.09 H new ATOM 0 HE3 LYS A 27 -9.210 -0.865 -11.041 1.00 1.09 H new ATOM 0 HZ1 LYS A 27 -8.432 1.146 -12.232 1.00 1.65 H new ATOM 0 HZ2 LYS A 27 -7.505 0.771 -10.859 1.00 1.65 H new ATOM 0 HZ3 LYS A 27 -6.906 0.423 -12.410 1.00 1.65 H new ATOM 409 N LEU A 28 -4.327 -5.021 -8.359 1.00 0.19 N ATOM 410 CA LEU A 28 -3.126 -5.837 -8.312 1.00 0.16 C ATOM 411 C LEU A 28 -2.115 -5.315 -9.311 1.00 0.18 C ATOM 412 O LEU A 28 -2.482 -4.828 -10.382 1.00 0.21 O ATOM 413 CB LEU A 28 -3.403 -7.297 -8.634 1.00 0.15 C ATOM 414 CG LEU A 28 -2.521 -8.271 -7.856 1.00 0.16 C ATOM 415 CD1 LEU A 28 -3.192 -8.661 -6.555 1.00 0.23 C ATOM 416 CD2 LEU A 28 -2.180 -9.500 -8.683 1.00 0.15 C ATOM 0 H LEU A 28 -5.150 -5.484 -8.744 1.00 0.19 H new ATOM 0 HA LEU A 28 -2.742 -5.776 -7.294 1.00 0.16 H new ATOM 0 HB2 LEU A 28 -4.449 -7.516 -8.419 1.00 0.15 H new ATOM 0 HB3 LEU A 28 -3.256 -7.459 -9.702 1.00 0.15 H new ATOM 0 HG LEU A 28 -1.583 -7.766 -7.626 1.00 0.16 H new ATOM 0 HD11 LEU A 28 -2.553 -9.356 -6.010 1.00 0.23 H new ATOM 0 HD12 LEU A 28 -3.358 -7.770 -5.950 1.00 0.23 H new ATOM 0 HD13 LEU A 28 -4.148 -9.139 -6.768 1.00 0.23 H new ATOM 0 HD21 LEU A 28 -1.551 -10.170 -8.097 1.00 0.15 H new ATOM 0 HD22 LEU A 28 -3.098 -10.016 -8.963 1.00 0.15 H new ATOM 0 HD23 LEU A 28 -1.646 -9.196 -9.583 1.00 0.15 H new ATOM 428 N GLY A 29 -0.846 -5.417 -8.968 1.00 0.19 N ATOM 429 CA GLY A 29 0.187 -4.989 -9.879 1.00 0.21 C ATOM 430 C GLY A 29 0.380 -3.485 -9.869 1.00 0.19 C ATOM 431 O GLY A 29 1.190 -2.953 -10.631 1.00 0.24 O ATOM 0 H GLY A 29 -0.513 -5.787 -8.078 1.00 0.19 H new ATOM 0 HA2 GLY A 29 1.126 -5.475 -9.613 1.00 0.21 H new ATOM 0 HA3 GLY A 29 -0.065 -5.313 -10.889 1.00 0.21 H new ATOM 435 N ASP A 30 -0.370 -2.793 -9.018 1.00 0.19 N ATOM 436 CA ASP A 30 -0.241 -1.346 -8.897 1.00 0.16 C ATOM 437 C ASP A 30 0.967 -0.984 -8.054 1.00 0.13 C ATOM 438 O ASP A 30 1.298 -1.675 -7.086 1.00 0.16 O ATOM 439 CB ASP A 30 -1.494 -0.705 -8.294 1.00 0.21 C ATOM 440 CG ASP A 30 -2.618 -0.532 -9.300 1.00 1.17 C ATOM 441 OD1 ASP A 30 -3.668 0.035 -8.928 1.00 1.92 O ATOM 442 OD2 ASP A 30 -2.450 -0.937 -10.470 1.00 1.48 O ATOM 0 H ASP A 30 -1.071 -3.209 -8.404 1.00 0.19 H new ATOM 0 HA ASP A 30 -0.112 -0.955 -9.906 1.00 0.16 H new ATOM 0 HB2 ASP A 30 -1.847 -1.320 -7.466 1.00 0.21 H new ATOM 0 HB3 ASP A 30 -1.233 0.269 -7.879 1.00 0.21 H new ATOM 447 N PRO A 31 1.652 0.094 -8.436 1.00 0.12 N ATOM 448 CA PRO A 31 2.825 0.584 -7.723 1.00 0.12 C ATOM 449 C PRO A 31 2.477 1.341 -6.450 1.00 0.13 C ATOM 450 O PRO A 31 1.527 2.124 -6.415 1.00 0.22 O ATOM 451 CB PRO A 31 3.476 1.529 -8.730 1.00 0.19 C ATOM 452 CG PRO A 31 2.362 2.005 -9.596 1.00 0.19 C ATOM 453 CD PRO A 31 1.337 0.908 -9.623 1.00 0.18 C ATOM 0 HA PRO A 31 3.463 -0.236 -7.395 1.00 0.12 H new ATOM 0 HB2 PRO A 31 3.968 2.362 -8.227 1.00 0.19 H new ATOM 0 HB3 PRO A 31 4.238 1.016 -9.316 1.00 0.19 H new ATOM 0 HG2 PRO A 31 1.932 2.926 -9.202 1.00 0.19 H new ATOM 0 HG3 PRO A 31 2.720 2.225 -10.602 1.00 0.19 H new ATOM 0 HD2 PRO A 31 0.324 1.307 -9.575 1.00 0.18 H new ATOM 0 HD3 PRO A 31 1.405 0.321 -10.539 1.00 0.18 H new ATOM 461 N ILE A 32 3.252 1.088 -5.410 1.00 0.10 N ATOM 462 CA ILE A 32 3.183 1.855 -4.187 1.00 0.11 C ATOM 463 C ILE A 32 4.362 2.800 -4.136 1.00 0.11 C ATOM 464 O ILE A 32 5.489 2.413 -4.434 1.00 0.12 O ATOM 465 CB ILE A 32 3.210 0.948 -2.941 1.00 0.11 C ATOM 466 CG1 ILE A 32 1.944 0.102 -2.877 1.00 0.11 C ATOM 467 CG2 ILE A 32 3.375 1.769 -1.676 1.00 0.13 C ATOM 468 CD1 ILE A 32 0.678 0.905 -2.657 1.00 0.13 C ATOM 0 H ILE A 32 3.947 0.342 -5.394 1.00 0.10 H new ATOM 0 HA ILE A 32 2.242 2.405 -4.182 1.00 0.11 H new ATOM 0 HB ILE A 32 4.069 0.281 -3.019 1.00 0.11 H new ATOM 0 HG12 ILE A 32 1.848 -0.461 -3.805 1.00 0.11 H new ATOM 0 HG13 ILE A 32 2.045 -0.625 -2.072 1.00 0.11 H new ATOM 0 HG21 ILE A 32 3.391 1.106 -0.811 1.00 0.13 H new ATOM 0 HG22 ILE A 32 4.311 2.326 -1.723 1.00 0.13 H new ATOM 0 HG23 ILE A 32 2.542 2.466 -1.583 1.00 0.13 H new ATOM 0 HD11 ILE A 32 -0.179 0.232 -2.623 1.00 0.13 H new ATOM 0 HD12 ILE A 32 0.750 1.448 -1.714 1.00 0.13 H new ATOM 0 HD13 ILE A 32 0.550 1.614 -3.475 1.00 0.13 H new ATOM 480 N PHE A 33 4.098 4.028 -3.768 1.00 0.12 N ATOM 481 CA PHE A 33 5.129 5.045 -3.709 1.00 0.13 C ATOM 482 C PHE A 33 5.340 5.488 -2.267 1.00 0.12 C ATOM 483 O PHE A 33 4.453 5.349 -1.421 1.00 0.14 O ATOM 484 CB PHE A 33 4.755 6.234 -4.600 1.00 0.15 C ATOM 485 CG PHE A 33 4.632 5.881 -6.059 1.00 0.17 C ATOM 486 CD1 PHE A 33 5.652 6.190 -6.941 1.00 0.19 C ATOM 487 CD2 PHE A 33 3.503 5.242 -6.549 1.00 0.25 C ATOM 488 CE1 PHE A 33 5.554 5.870 -8.283 1.00 0.22 C ATOM 489 CE2 PHE A 33 3.400 4.919 -7.889 1.00 0.29 C ATOM 490 CZ PHE A 33 4.426 5.234 -8.756 1.00 0.25 C ATOM 0 H PHE A 33 3.169 4.355 -3.501 1.00 0.12 H new ATOM 0 HA PHE A 33 6.064 4.627 -4.081 1.00 0.13 H new ATOM 0 HB2 PHE A 33 3.809 6.652 -4.255 1.00 0.15 H new ATOM 0 HB3 PHE A 33 5.508 7.013 -4.486 1.00 0.15 H new ATOM 0 HD1 PHE A 33 6.538 6.688 -6.576 1.00 0.19 H new ATOM 0 HD2 PHE A 33 2.695 4.994 -5.876 1.00 0.25 H new ATOM 0 HE1 PHE A 33 6.359 6.118 -8.959 1.00 0.22 H new ATOM 0 HE2 PHE A 33 2.516 4.420 -8.258 1.00 0.29 H new ATOM 0 HZ PHE A 33 4.346 4.983 -9.803 1.00 0.25 H new ATOM 500 N PHE A 34 6.529 6.001 -1.984 1.00 0.11 N ATOM 501 CA PHE A 34 6.897 6.378 -0.628 1.00 0.11 C ATOM 502 C PHE A 34 6.131 7.622 -0.201 1.00 0.11 C ATOM 503 O PHE A 34 6.377 8.718 -0.710 1.00 0.18 O ATOM 504 CB PHE A 34 8.404 6.642 -0.549 1.00 0.11 C ATOM 505 CG PHE A 34 9.033 6.261 0.764 1.00 0.12 C ATOM 506 CD1 PHE A 34 8.965 7.121 1.850 1.00 0.15 C ATOM 507 CD2 PHE A 34 9.681 5.048 0.918 1.00 0.14 C ATOM 508 CE1 PHE A 34 9.526 6.782 3.060 1.00 0.17 C ATOM 509 CE2 PHE A 34 10.249 4.700 2.130 1.00 0.16 C ATOM 510 CZ PHE A 34 10.222 5.549 3.173 1.00 0.16 C ATOM 0 H PHE A 34 7.257 6.166 -2.679 1.00 0.11 H new ATOM 0 HA PHE A 34 6.642 5.559 0.045 1.00 0.11 H new ATOM 0 HB2 PHE A 34 8.900 6.092 -1.349 1.00 0.11 H new ATOM 0 HB3 PHE A 34 8.585 7.701 -0.731 1.00 0.11 H new ATOM 0 HD1 PHE A 34 8.464 8.072 1.744 1.00 0.15 H new ATOM 0 HD2 PHE A 34 9.744 4.366 0.083 1.00 0.14 H new ATOM 0 HE1 PHE A 34 9.438 7.443 3.910 1.00 0.17 H new ATOM 0 HE2 PHE A 34 10.720 3.734 2.240 1.00 0.16 H new ATOM 0 HZ PHE A 34 10.728 5.294 4.093 1.00 0.16 H new ATOM 520 N GLY A 35 5.201 7.448 0.723 1.00 0.10 N ATOM 521 CA GLY A 35 4.443 8.572 1.219 1.00 0.12 C ATOM 522 C GLY A 35 2.945 8.418 1.033 1.00 0.10 C ATOM 523 O GLY A 35 2.184 9.308 1.415 1.00 0.17 O ATOM 0 H GLY A 35 4.958 6.548 1.138 1.00 0.10 H new ATOM 0 HA2 GLY A 35 4.658 8.706 2.279 1.00 0.12 H new ATOM 0 HA3 GLY A 35 4.774 9.477 0.709 1.00 0.12 H new ATOM 527 N GLU A 36 2.502 7.305 0.459 1.00 0.12 N ATOM 528 CA GLU A 36 1.073 7.124 0.221 1.00 0.11 C ATOM 529 C GLU A 36 0.397 6.520 1.445 1.00 0.11 C ATOM 530 O GLU A 36 0.999 5.757 2.188 1.00 0.16 O ATOM 531 CB GLU A 36 0.811 6.256 -1.011 1.00 0.14 C ATOM 532 CG GLU A 36 1.640 6.639 -2.210 1.00 0.17 C ATOM 533 CD GLU A 36 1.487 5.668 -3.356 1.00 0.28 C ATOM 534 OE1 GLU A 36 1.504 4.451 -3.105 1.00 0.28 O ATOM 535 OE2 GLU A 36 1.343 6.114 -4.507 1.00 0.52 O ATOM 0 H GLU A 36 3.094 6.531 0.156 1.00 0.12 H new ATOM 0 HA GLU A 36 0.646 8.109 0.032 1.00 0.11 H new ATOM 0 HB2 GLU A 36 1.011 5.214 -0.760 1.00 0.14 H new ATOM 0 HB3 GLU A 36 -0.245 6.323 -1.274 1.00 0.14 H new ATOM 0 HG2 GLU A 36 1.352 7.636 -2.543 1.00 0.17 H new ATOM 0 HG3 GLU A 36 2.689 6.691 -1.920 1.00 0.17 H new ATOM 542 N THR A 37 -0.849 6.888 1.647 1.00 0.11 N ATOM 543 CA THR A 37 -1.621 6.444 2.789 1.00 0.12 C ATOM 544 C THR A 37 -2.682 5.443 2.355 1.00 0.11 C ATOM 545 O THR A 37 -3.659 5.811 1.712 1.00 0.12 O ATOM 546 CB THR A 37 -2.301 7.648 3.454 1.00 0.13 C ATOM 547 OG1 THR A 37 -1.342 8.695 3.654 1.00 0.16 O ATOM 548 CG2 THR A 37 -2.916 7.260 4.784 1.00 0.14 C ATOM 0 H THR A 37 -1.360 7.509 1.019 1.00 0.11 H new ATOM 0 HA THR A 37 -0.948 5.963 3.499 1.00 0.12 H new ATOM 0 HB THR A 37 -3.097 7.998 2.796 1.00 0.13 H new ATOM 0 HG1 THR A 37 -1.780 9.463 4.077 1.00 0.16 H new ATOM 0 HG21 THR A 37 -3.391 8.132 5.233 1.00 0.14 H new ATOM 0 HG22 THR A 37 -3.662 6.481 4.626 1.00 0.14 H new ATOM 0 HG23 THR A 37 -2.138 6.887 5.450 1.00 0.14 H new ATOM 556 N VAL A 38 -2.501 4.181 2.700 1.00 0.12 N ATOM 557 CA VAL A 38 -3.410 3.147 2.233 1.00 0.12 C ATOM 558 C VAL A 38 -4.640 3.070 3.128 1.00 0.13 C ATOM 559 O VAL A 38 -4.531 3.016 4.353 1.00 0.16 O ATOM 560 CB VAL A 38 -2.742 1.761 2.166 1.00 0.15 C ATOM 561 CG1 VAL A 38 -3.555 0.831 1.277 1.00 0.15 C ATOM 562 CG2 VAL A 38 -1.312 1.869 1.663 1.00 0.16 C ATOM 0 H VAL A 38 -1.742 3.849 3.295 1.00 0.12 H new ATOM 0 HA VAL A 38 -3.704 3.427 1.221 1.00 0.12 H new ATOM 0 HB VAL A 38 -2.711 1.345 3.173 1.00 0.15 H new ATOM 0 HG11 VAL A 38 -3.074 -0.146 1.236 1.00 0.15 H new ATOM 0 HG12 VAL A 38 -4.560 0.724 1.685 1.00 0.15 H new ATOM 0 HG13 VAL A 38 -3.614 1.248 0.272 1.00 0.15 H new ATOM 0 HG21 VAL A 38 -0.864 0.876 1.625 1.00 0.16 H new ATOM 0 HG22 VAL A 38 -1.310 2.306 0.665 1.00 0.16 H new ATOM 0 HG23 VAL A 38 -0.736 2.502 2.338 1.00 0.16 H new ATOM 572 N LEU A 39 -5.800 3.079 2.497 1.00 0.15 N ATOM 573 CA LEU A 39 -7.073 3.042 3.191 1.00 0.15 C ATOM 574 C LEU A 39 -7.833 1.777 2.819 1.00 0.17 C ATOM 575 O LEU A 39 -8.315 1.647 1.695 1.00 0.27 O ATOM 576 CB LEU A 39 -7.910 4.268 2.814 1.00 0.16 C ATOM 577 CG LEU A 39 -7.233 5.620 3.040 1.00 0.16 C ATOM 578 CD1 LEU A 39 -6.845 6.250 1.709 1.00 0.20 C ATOM 579 CD2 LEU A 39 -8.145 6.545 3.825 1.00 0.27 C ATOM 0 H LEU A 39 -5.885 3.112 1.481 1.00 0.15 H new ATOM 0 HA LEU A 39 -6.887 3.048 4.265 1.00 0.15 H new ATOM 0 HB2 LEU A 39 -8.184 4.190 1.762 1.00 0.16 H new ATOM 0 HB3 LEU A 39 -8.837 4.244 3.388 1.00 0.16 H new ATOM 0 HG LEU A 39 -6.325 5.460 3.621 1.00 0.16 H new ATOM 0 HD11 LEU A 39 -6.364 7.212 1.888 1.00 0.20 H new ATOM 0 HD12 LEU A 39 -6.154 5.592 1.182 1.00 0.20 H new ATOM 0 HD13 LEU A 39 -7.738 6.398 1.102 1.00 0.20 H new ATOM 0 HD21 LEU A 39 -7.648 7.503 3.977 1.00 0.27 H new ATOM 0 HD22 LEU A 39 -9.070 6.700 3.270 1.00 0.27 H new ATOM 0 HD23 LEU A 39 -8.373 6.097 4.792 1.00 0.27 H new ATOM 591 N THR A 40 -7.922 0.843 3.747 1.00 0.14 N ATOM 592 CA THR A 40 -8.695 -0.364 3.524 1.00 0.16 C ATOM 593 C THR A 40 -10.037 -0.236 4.226 1.00 0.18 C ATOM 594 O THR A 40 -10.165 0.493 5.210 1.00 0.22 O ATOM 595 CB THR A 40 -7.960 -1.624 4.019 1.00 0.20 C ATOM 596 OG1 THR A 40 -7.728 -1.551 5.426 1.00 0.23 O ATOM 597 CG2 THR A 40 -6.631 -1.790 3.301 1.00 0.22 C ATOM 0 H THR A 40 -7.470 0.896 4.660 1.00 0.14 H new ATOM 0 HA THR A 40 -8.841 -0.477 2.450 1.00 0.16 H new ATOM 0 HB THR A 40 -8.594 -2.484 3.802 1.00 0.20 H new ATOM 0 HG1 THR A 40 -7.239 -2.348 5.719 1.00 0.23 H new ATOM 0 HG21 THR A 40 -6.129 -2.686 3.666 1.00 0.22 H new ATOM 0 HG22 THR A 40 -6.806 -1.884 2.229 1.00 0.22 H new ATOM 0 HG23 THR A 40 -6.003 -0.920 3.492 1.00 0.22 H new ATOM 605 N GLY A 41 -11.035 -0.925 3.716 1.00 0.22 N ATOM 606 CA GLY A 41 -12.357 -0.835 4.286 1.00 0.27 C ATOM 607 C GLY A 41 -12.967 -2.190 4.540 1.00 0.43 C ATOM 608 O GLY A 41 -12.994 -3.035 3.645 1.00 0.90 O ATOM 0 H GLY A 41 -10.955 -1.549 2.913 1.00 0.22 H new ATOM 0 HA2 GLY A 41 -12.309 -0.280 5.223 1.00 0.27 H new ATOM 0 HA3 GLY A 41 -13.002 -0.270 3.613 1.00 0.27 H new ATOM 637 N SER A 45 -7.630 -6.738 2.419 1.00 0.22 N ATOM 638 CA SER A 45 -6.371 -7.434 2.676 1.00 0.25 C ATOM 639 C SER A 45 -5.408 -7.227 1.516 1.00 0.27 C ATOM 640 O SER A 45 -5.601 -7.764 0.434 1.00 0.49 O ATOM 641 CB SER A 45 -6.601 -8.926 2.855 1.00 0.30 C ATOM 642 OG SER A 45 -7.808 -9.189 3.550 1.00 0.85 O ATOM 0 HA SER A 45 -5.947 -7.022 3.592 1.00 0.25 H new ATOM 0 HB2 SER A 45 -6.630 -9.410 1.879 1.00 0.30 H new ATOM 0 HB3 SER A 45 -5.764 -9.361 3.401 1.00 0.30 H new ATOM 0 HG SER A 45 -8.557 -8.777 3.072 1.00 0.85 H new ATOM 648 N VAL A 46 -4.362 -6.470 1.745 1.00 0.15 N ATOM 649 CA VAL A 46 -3.446 -6.112 0.671 1.00 0.13 C ATOM 650 C VAL A 46 -2.034 -6.583 0.987 1.00 0.14 C ATOM 651 O VAL A 46 -1.614 -6.573 2.138 1.00 0.25 O ATOM 652 CB VAL A 46 -3.424 -4.591 0.441 1.00 0.16 C ATOM 653 CG1 VAL A 46 -2.831 -4.251 -0.916 1.00 0.21 C ATOM 654 CG2 VAL A 46 -4.816 -4.003 0.594 1.00 0.21 C ATOM 0 H VAL A 46 -4.118 -6.088 2.659 1.00 0.15 H new ATOM 0 HA VAL A 46 -3.802 -6.605 -0.234 1.00 0.13 H new ATOM 0 HB VAL A 46 -2.784 -4.144 1.202 1.00 0.16 H new ATOM 0 HG11 VAL A 46 -2.828 -3.169 -1.051 1.00 0.21 H new ATOM 0 HG12 VAL A 46 -1.809 -4.626 -0.971 1.00 0.21 H new ATOM 0 HG13 VAL A 46 -3.430 -4.713 -1.701 1.00 0.21 H new ATOM 0 HG21 VAL A 46 -4.777 -2.927 0.427 1.00 0.21 H new ATOM 0 HG22 VAL A 46 -5.486 -4.459 -0.135 1.00 0.21 H new ATOM 0 HG23 VAL A 46 -5.186 -4.201 1.600 1.00 0.21 H new ATOM 664 N THR A 47 -1.320 -7.010 -0.037 1.00 0.14 N ATOM 665 CA THR A 47 0.067 -7.400 0.100 1.00 0.14 C ATOM 666 C THR A 47 0.936 -6.546 -0.804 1.00 0.12 C ATOM 667 O THR A 47 0.863 -6.642 -2.033 1.00 0.12 O ATOM 668 CB THR A 47 0.274 -8.881 -0.254 1.00 0.16 C ATOM 669 OG1 THR A 47 -0.502 -9.700 0.628 1.00 0.19 O ATOM 670 CG2 THR A 47 1.745 -9.269 -0.168 1.00 0.17 C ATOM 0 H THR A 47 -1.686 -7.096 -0.985 1.00 0.14 H new ATOM 0 HA THR A 47 0.351 -7.251 1.142 1.00 0.14 H new ATOM 0 HB THR A 47 -0.055 -9.037 -1.281 1.00 0.16 H new ATOM 0 HG1 THR A 47 -0.370 -10.644 0.399 1.00 0.19 H new ATOM 0 HG21 THR A 47 1.859 -10.322 -0.424 1.00 0.17 H new ATOM 0 HG22 THR A 47 2.323 -8.662 -0.865 1.00 0.17 H new ATOM 0 HG23 THR A 47 2.107 -9.101 0.846 1.00 0.17 H new ATOM 678 N ILE A 48 1.735 -5.696 -0.194 1.00 0.10 N ATOM 679 CA ILE A 48 2.632 -4.844 -0.935 1.00 0.10 C ATOM 680 C ILE A 48 4.029 -5.427 -0.927 1.00 0.10 C ATOM 681 O ILE A 48 4.732 -5.389 0.085 1.00 0.13 O ATOM 682 CB ILE A 48 2.641 -3.421 -0.357 1.00 0.11 C ATOM 683 CG1 ILE A 48 1.238 -2.837 -0.479 1.00 0.12 C ATOM 684 CG2 ILE A 48 3.661 -2.547 -1.082 1.00 0.13 C ATOM 685 CD1 ILE A 48 0.967 -1.689 0.460 1.00 0.15 C ATOM 0 H ILE A 48 1.779 -5.579 0.818 1.00 0.10 H new ATOM 0 HA ILE A 48 2.279 -4.787 -1.965 1.00 0.10 H new ATOM 0 HB ILE A 48 2.932 -3.454 0.693 1.00 0.11 H new ATOM 0 HG12 ILE A 48 1.084 -2.499 -1.504 1.00 0.12 H new ATOM 0 HG13 ILE A 48 0.510 -3.626 -0.291 1.00 0.12 H new ATOM 0 HG21 ILE A 48 3.649 -1.544 -0.655 1.00 0.13 H new ATOM 0 HG22 ILE A 48 4.656 -2.978 -0.968 1.00 0.13 H new ATOM 0 HG23 ILE A 48 3.407 -2.494 -2.141 1.00 0.13 H new ATOM 0 HD11 ILE A 48 -0.051 -1.330 0.311 1.00 0.15 H new ATOM 0 HD12 ILE A 48 1.086 -2.025 1.490 1.00 0.15 H new ATOM 0 HD13 ILE A 48 1.670 -0.881 0.259 1.00 0.15 H new ATOM 697 N ALA A 49 4.404 -5.997 -2.051 1.00 0.09 N ATOM 698 CA ALA A 49 5.724 -6.555 -2.215 1.00 0.10 C ATOM 699 C ALA A 49 6.708 -5.442 -2.515 1.00 0.09 C ATOM 700 O ALA A 49 6.772 -4.941 -3.640 1.00 0.11 O ATOM 701 CB ALA A 49 5.729 -7.587 -3.326 1.00 0.14 C ATOM 0 H ALA A 49 3.805 -6.086 -2.872 1.00 0.09 H new ATOM 0 HA ALA A 49 6.021 -7.053 -1.292 1.00 0.10 H new ATOM 0 HB1 ALA A 49 6.733 -7.998 -3.436 1.00 0.14 H new ATOM 0 HB2 ALA A 49 5.033 -8.389 -3.080 1.00 0.14 H new ATOM 0 HB3 ALA A 49 5.425 -7.117 -4.261 1.00 0.14 H new ATOM 707 N PHE A 50 7.449 -5.035 -1.503 1.00 0.09 N ATOM 708 CA PHE A 50 8.402 -3.956 -1.651 1.00 0.10 C ATOM 709 C PHE A 50 9.549 -4.375 -2.533 1.00 0.12 C ATOM 710 O PHE A 50 9.980 -5.531 -2.527 1.00 0.16 O ATOM 711 CB PHE A 50 8.913 -3.483 -0.294 1.00 0.11 C ATOM 712 CG PHE A 50 7.874 -2.730 0.469 1.00 0.13 C ATOM 713 CD1 PHE A 50 7.221 -3.327 1.533 1.00 0.27 C ATOM 714 CD2 PHE A 50 7.569 -1.422 0.144 1.00 0.22 C ATOM 715 CE1 PHE A 50 6.281 -2.631 2.261 1.00 0.32 C ATOM 716 CE2 PHE A 50 6.628 -0.725 0.866 1.00 0.28 C ATOM 717 CZ PHE A 50 5.909 -1.339 1.834 1.00 0.28 C ATOM 0 H PHE A 50 7.408 -5.438 -0.567 1.00 0.09 H new ATOM 0 HA PHE A 50 7.889 -3.120 -2.127 1.00 0.10 H new ATOM 0 HB2 PHE A 50 9.238 -4.344 0.290 1.00 0.11 H new ATOM 0 HB3 PHE A 50 9.787 -2.848 -0.438 1.00 0.11 H new ATOM 0 HD1 PHE A 50 7.451 -4.349 1.795 1.00 0.27 H new ATOM 0 HD2 PHE A 50 8.073 -0.943 -0.683 1.00 0.22 H new ATOM 0 HE1 PHE A 50 5.837 -3.067 3.143 1.00 0.32 H new ATOM 0 HE2 PHE A 50 6.462 0.322 0.658 1.00 0.28 H new ATOM 0 HZ PHE A 50 5.057 -0.844 2.276 1.00 0.28 H new ATOM 727 N VAL A 51 10.050 -3.409 -3.276 1.00 0.11 N ATOM 728 CA VAL A 51 11.065 -3.637 -4.283 1.00 0.14 C ATOM 729 C VAL A 51 12.419 -3.968 -3.635 1.00 0.16 C ATOM 730 O VAL A 51 13.422 -4.172 -4.313 1.00 0.25 O ATOM 731 CB VAL A 51 11.161 -2.399 -5.200 1.00 0.15 C ATOM 732 CG1 VAL A 51 11.922 -1.265 -4.536 1.00 0.16 C ATOM 733 CG2 VAL A 51 11.755 -2.758 -6.542 1.00 0.19 C ATOM 0 H VAL A 51 9.761 -2.434 -3.196 1.00 0.11 H new ATOM 0 HA VAL A 51 10.785 -4.499 -4.889 1.00 0.14 H new ATOM 0 HB VAL A 51 10.146 -2.042 -5.375 1.00 0.15 H new ATOM 0 HG11 VAL A 51 11.968 -0.412 -5.213 1.00 0.16 H new ATOM 0 HG12 VAL A 51 11.412 -0.973 -3.618 1.00 0.16 H new ATOM 0 HG13 VAL A 51 12.933 -1.595 -4.299 1.00 0.16 H new ATOM 0 HG21 VAL A 51 11.810 -1.866 -7.166 1.00 0.19 H new ATOM 0 HG22 VAL A 51 12.757 -3.164 -6.400 1.00 0.19 H new ATOM 0 HG23 VAL A 51 11.127 -3.504 -7.030 1.00 0.19 H new ATOM 743 N ASP A 52 12.416 -4.020 -2.307 1.00 0.17 N ATOM 744 CA ASP A 52 13.584 -4.406 -1.516 1.00 0.21 C ATOM 745 C ASP A 52 13.648 -5.923 -1.366 1.00 0.24 C ATOM 746 O ASP A 52 14.704 -6.494 -1.104 1.00 0.33 O ATOM 747 CB ASP A 52 13.483 -3.744 -0.138 1.00 0.28 C ATOM 748 CG ASP A 52 14.384 -4.356 0.920 1.00 0.56 C ATOM 749 OD1 ASP A 52 13.911 -5.190 1.718 1.00 0.75 O ATOM 750 OD2 ASP A 52 15.590 -4.028 0.923 1.00 0.72 O ATOM 0 H ASP A 52 11.597 -3.794 -1.743 1.00 0.17 H new ATOM 0 HA ASP A 52 14.492 -4.077 -2.021 1.00 0.21 H new ATOM 0 HB2 ASP A 52 13.727 -2.686 -0.238 1.00 0.28 H new ATOM 0 HB3 ASP A 52 12.450 -3.802 0.204 1.00 0.28 H new ATOM 755 N GLY A 53 12.509 -6.570 -1.557 1.00 0.21 N ATOM 756 CA GLY A 53 12.423 -7.999 -1.348 1.00 0.26 C ATOM 757 C GLY A 53 11.556 -8.327 -0.153 1.00 0.24 C ATOM 758 O GLY A 53 11.186 -9.479 0.067 1.00 0.27 O ATOM 0 H GLY A 53 11.639 -6.128 -1.854 1.00 0.21 H new ATOM 0 HA2 GLY A 53 12.014 -8.475 -2.239 1.00 0.26 H new ATOM 0 HA3 GLY A 53 13.422 -8.408 -1.199 1.00 0.26 H new ATOM 762 N THR A 54 11.244 -7.299 0.620 1.00 0.22 N ATOM 763 CA THR A 54 10.356 -7.423 1.759 1.00 0.22 C ATOM 764 C THR A 54 8.903 -7.307 1.317 1.00 0.19 C ATOM 765 O THR A 54 8.607 -6.665 0.310 1.00 0.25 O ATOM 766 CB THR A 54 10.672 -6.338 2.800 1.00 0.26 C ATOM 767 OG1 THR A 54 11.109 -5.140 2.135 1.00 0.29 O ATOM 768 CG2 THR A 54 11.746 -6.812 3.761 1.00 0.36 C ATOM 0 H THR A 54 11.601 -6.355 0.473 1.00 0.22 H new ATOM 0 HA THR A 54 10.509 -8.404 2.209 1.00 0.22 H new ATOM 0 HB THR A 54 9.766 -6.129 3.369 1.00 0.26 H new ATOM 0 HG1 THR A 54 12.079 -5.175 2.001 1.00 0.29 H new ATOM 0 HG21 THR A 54 11.954 -6.028 4.489 1.00 0.36 H new ATOM 0 HG22 THR A 54 11.401 -7.707 4.279 1.00 0.36 H new ATOM 0 HG23 THR A 54 12.655 -7.042 3.206 1.00 0.36 H new ATOM 776 N ASP A 55 7.997 -7.934 2.052 1.00 0.21 N ATOM 777 CA ASP A 55 6.582 -7.893 1.702 1.00 0.19 C ATOM 778 C ASP A 55 5.751 -7.577 2.930 1.00 0.25 C ATOM 779 O ASP A 55 6.017 -8.093 4.016 1.00 0.44 O ATOM 780 CB ASP A 55 6.110 -9.228 1.114 1.00 0.24 C ATOM 781 CG ASP A 55 7.028 -9.771 0.038 1.00 0.80 C ATOM 782 OD1 ASP A 55 6.898 -9.358 -1.126 1.00 1.51 O ATOM 783 OD2 ASP A 55 7.885 -10.628 0.354 1.00 0.80 O ATOM 0 H ASP A 55 8.212 -8.475 2.890 1.00 0.21 H new ATOM 0 HA ASP A 55 6.453 -7.114 0.950 1.00 0.19 H new ATOM 0 HB2 ASP A 55 6.030 -9.961 1.916 1.00 0.24 H new ATOM 0 HB3 ASP A 55 5.111 -9.100 0.698 1.00 0.24 H new ATOM 788 N VAL A 56 4.746 -6.736 2.758 1.00 0.16 N ATOM 789 CA VAL A 56 3.873 -6.360 3.851 1.00 0.21 C ATOM 790 C VAL A 56 2.445 -6.773 3.585 1.00 0.22 C ATOM 791 O VAL A 56 2.070 -7.075 2.450 1.00 0.30 O ATOM 792 CB VAL A 56 3.901 -4.851 4.101 1.00 0.27 C ATOM 793 CG1 VAL A 56 5.205 -4.445 4.752 1.00 1.39 C ATOM 794 CG2 VAL A 56 3.634 -4.103 2.814 1.00 1.29 C ATOM 0 H VAL A 56 4.515 -6.300 1.865 1.00 0.16 H new ATOM 0 HA VAL A 56 4.246 -6.881 4.733 1.00 0.21 H new ATOM 0 HB VAL A 56 3.106 -4.585 4.797 1.00 0.27 H new ATOM 0 HG11 VAL A 56 5.207 -3.368 4.922 1.00 1.39 H new ATOM 0 HG12 VAL A 56 5.313 -4.963 5.705 1.00 1.39 H new ATOM 0 HG13 VAL A 56 6.036 -4.710 4.099 1.00 1.39 H new ATOM 0 HG21 VAL A 56 3.657 -3.030 3.005 1.00 1.29 H new ATOM 0 HG22 VAL A 56 4.399 -4.357 2.080 1.00 1.29 H new ATOM 0 HG23 VAL A 56 2.654 -4.382 2.428 1.00 1.29 H new ATOM 804 N VAL A 57 1.651 -6.765 4.633 1.00 0.17 N ATOM 805 CA VAL A 57 0.241 -7.079 4.522 1.00 0.20 C ATOM 806 C VAL A 57 -0.589 -6.055 5.286 1.00 0.21 C ATOM 807 O VAL A 57 -0.242 -5.658 6.399 1.00 0.30 O ATOM 808 CB VAL A 57 -0.076 -8.511 5.016 1.00 0.28 C ATOM 809 CG1 VAL A 57 0.146 -8.647 6.517 1.00 0.81 C ATOM 810 CG2 VAL A 57 -1.496 -8.910 4.638 1.00 0.78 C ATOM 0 H VAL A 57 1.960 -6.543 5.579 1.00 0.17 H new ATOM 0 HA VAL A 57 -0.022 -7.036 3.465 1.00 0.20 H new ATOM 0 HB VAL A 57 0.615 -9.192 4.520 1.00 0.28 H new ATOM 0 HG11 VAL A 57 -0.086 -9.665 6.828 1.00 0.81 H new ATOM 0 HG12 VAL A 57 1.187 -8.424 6.753 1.00 0.81 H new ATOM 0 HG13 VAL A 57 -0.503 -7.949 7.046 1.00 0.81 H new ATOM 0 HG21 VAL A 57 -1.697 -9.920 4.995 1.00 0.78 H new ATOM 0 HG22 VAL A 57 -2.202 -8.216 5.094 1.00 0.78 H new ATOM 0 HG23 VAL A 57 -1.606 -8.880 3.554 1.00 0.78 H new ATOM 820 N ILE A 58 -1.663 -5.600 4.664 1.00 0.18 N ATOM 821 CA ILE A 58 -2.532 -4.608 5.267 1.00 0.22 C ATOM 822 C ILE A 58 -3.857 -5.243 5.659 1.00 0.29 C ATOM 823 O ILE A 58 -4.444 -6.001 4.878 1.00 0.32 O ATOM 824 CB ILE A 58 -2.797 -3.438 4.299 1.00 0.22 C ATOM 825 CG1 ILE A 58 -1.484 -2.958 3.673 1.00 0.20 C ATOM 826 CG2 ILE A 58 -3.487 -2.293 5.033 1.00 0.29 C ATOM 827 CD1 ILE A 58 -1.653 -1.765 2.770 1.00 0.25 C ATOM 0 H ILE A 58 -1.954 -5.905 3.735 1.00 0.18 H new ATOM 0 HA ILE A 58 -2.031 -4.221 6.154 1.00 0.22 H new ATOM 0 HB ILE A 58 -3.454 -3.785 3.501 1.00 0.22 H new ATOM 0 HG12 ILE A 58 -0.782 -2.706 4.468 1.00 0.20 H new ATOM 0 HG13 ILE A 58 -1.041 -3.775 3.104 1.00 0.20 H new ATOM 0 HG21 ILE A 58 -3.669 -1.473 4.339 1.00 0.29 H new ATOM 0 HG22 ILE A 58 -4.436 -2.641 5.440 1.00 0.29 H new ATOM 0 HG23 ILE A 58 -2.850 -1.946 5.846 1.00 0.29 H new ATOM 0 HD11 ILE A 58 -0.684 -1.478 2.361 1.00 0.25 H new ATOM 0 HD12 ILE A 58 -2.330 -2.019 1.955 1.00 0.25 H new ATOM 0 HD13 ILE A 58 -2.067 -0.933 3.340 1.00 0.25 H new ATOM 839 N GLY A 59 -4.312 -4.955 6.872 1.00 0.35 N ATOM 840 CA GLY A 59 -5.598 -5.443 7.325 1.00 0.43 C ATOM 841 C GLY A 59 -6.740 -4.624 6.763 1.00 0.50 C ATOM 842 O GLY A 59 -6.526 -3.776 5.899 1.00 1.02 O ATOM 0 H GLY A 59 -3.808 -4.388 7.554 1.00 0.35 H new ATOM 0 HA2 GLY A 59 -5.717 -6.485 7.027 1.00 0.43 H new ATOM 0 HA3 GLY A 59 -5.634 -5.417 8.414 1.00 0.43 H new ATOM 846 N GLY A 60 -7.943 -4.844 7.269 1.00 0.35 N ATOM 847 CA GLY A 60 -9.114 -4.219 6.699 1.00 0.36 C ATOM 848 C GLY A 60 -9.673 -3.150 7.602 1.00 0.33 C ATOM 849 O GLY A 60 -9.537 -3.243 8.823 1.00 0.40 O ATOM 0 H GLY A 60 -8.128 -5.448 8.069 1.00 0.35 H new ATOM 0 HA2 GLY A 60 -8.859 -3.782 5.733 1.00 0.36 H new ATOM 0 HA3 GLY A 60 -9.877 -4.976 6.516 1.00 0.36 H new ATOM 853 N ASP A 61 -10.295 -2.135 7.002 1.00 0.28 N ATOM 854 CA ASP A 61 -10.774 -0.966 7.748 1.00 0.31 C ATOM 855 C ASP A 61 -9.589 -0.266 8.418 1.00 0.29 C ATOM 856 O ASP A 61 -9.738 0.494 9.374 1.00 0.43 O ATOM 857 CB ASP A 61 -11.838 -1.381 8.780 1.00 0.41 C ATOM 858 CG ASP A 61 -12.539 -0.202 9.434 1.00 0.87 C ATOM 859 OD1 ASP A 61 -12.287 0.056 10.627 1.00 0.96 O ATOM 860 OD2 ASP A 61 -13.328 0.485 8.750 1.00 1.26 O ATOM 0 H ASP A 61 -10.480 -2.097 6.000 1.00 0.28 H new ATOM 0 HA ASP A 61 -11.245 -0.265 7.058 1.00 0.31 H new ATOM 0 HB2 ASP A 61 -12.582 -2.010 8.291 1.00 0.41 H new ATOM 0 HB3 ASP A 61 -11.366 -1.988 9.553 1.00 0.41 H new ATOM 865 N SER A 62 -8.400 -0.534 7.893 1.00 0.22 N ATOM 866 CA SER A 62 -7.175 0.013 8.449 1.00 0.26 C ATOM 867 C SER A 62 -6.619 1.111 7.550 1.00 0.22 C ATOM 868 O SER A 62 -6.935 1.180 6.360 1.00 0.23 O ATOM 869 CB SER A 62 -6.137 -1.093 8.610 1.00 0.32 C ATOM 870 OG SER A 62 -5.081 -0.688 9.468 1.00 1.19 O ATOM 0 H SER A 62 -8.261 -1.131 7.078 1.00 0.22 H new ATOM 0 HA SER A 62 -7.402 0.442 9.425 1.00 0.26 H new ATOM 0 HB2 SER A 62 -6.614 -1.986 9.013 1.00 0.32 H new ATOM 0 HB3 SER A 62 -5.733 -1.360 7.634 1.00 0.32 H new ATOM 0 HG SER A 62 -4.432 -1.417 9.554 1.00 1.19 H new ATOM 876 N ILE A 63 -5.785 1.962 8.128 1.00 0.20 N ATOM 877 CA ILE A 63 -5.171 3.066 7.406 1.00 0.19 C ATOM 878 C ILE A 63 -3.718 3.229 7.843 1.00 0.24 C ATOM 879 O ILE A 63 -3.433 3.367 9.036 1.00 0.38 O ATOM 880 CB ILE A 63 -5.937 4.391 7.637 1.00 0.19 C ATOM 881 CG1 ILE A 63 -7.377 4.268 7.129 1.00 0.19 C ATOM 882 CG2 ILE A 63 -5.229 5.547 6.945 1.00 0.24 C ATOM 883 CD1 ILE A 63 -8.242 5.472 7.430 1.00 0.25 C ATOM 0 H ILE A 63 -5.515 1.907 9.110 1.00 0.20 H new ATOM 0 HA ILE A 63 -5.211 2.833 6.342 1.00 0.19 H new ATOM 0 HB ILE A 63 -5.960 4.593 8.708 1.00 0.19 H new ATOM 0 HG12 ILE A 63 -7.358 4.108 6.051 1.00 0.19 H new ATOM 0 HG13 ILE A 63 -7.834 3.385 7.575 1.00 0.19 H new ATOM 0 HG21 ILE A 63 -5.783 6.470 7.119 1.00 0.24 H new ATOM 0 HG22 ILE A 63 -4.220 5.648 7.346 1.00 0.24 H new ATOM 0 HG23 ILE A 63 -5.176 5.352 5.874 1.00 0.24 H new ATOM 0 HD11 ILE A 63 -9.245 5.306 7.038 1.00 0.25 H new ATOM 0 HD12 ILE A 63 -8.294 5.622 8.508 1.00 0.25 H new ATOM 0 HD13 ILE A 63 -7.811 6.356 6.961 1.00 0.25 H new ATOM 895 N VAL A 64 -2.803 3.193 6.888 1.00 0.15 N ATOM 896 CA VAL A 64 -1.384 3.302 7.197 1.00 0.18 C ATOM 897 C VAL A 64 -0.637 4.022 6.074 1.00 0.15 C ATOM 898 O VAL A 64 -0.972 3.875 4.898 1.00 0.13 O ATOM 899 CB VAL A 64 -0.760 1.907 7.447 1.00 0.23 C ATOM 900 CG1 VAL A 64 -0.782 1.052 6.186 1.00 0.98 C ATOM 901 CG2 VAL A 64 0.654 2.034 7.993 1.00 1.00 C ATOM 0 H VAL A 64 -3.015 3.090 5.896 1.00 0.15 H new ATOM 0 HA VAL A 64 -1.288 3.889 8.110 1.00 0.18 H new ATOM 0 HB VAL A 64 -1.370 1.403 8.197 1.00 0.23 H new ATOM 0 HG11 VAL A 64 -0.336 0.080 6.398 1.00 0.98 H new ATOM 0 HG12 VAL A 64 -1.812 0.915 5.857 1.00 0.98 H new ATOM 0 HG13 VAL A 64 -0.213 1.548 5.400 1.00 0.98 H new ATOM 0 HG21 VAL A 64 1.070 1.041 8.160 1.00 1.00 H new ATOM 0 HG22 VAL A 64 1.274 2.571 7.275 1.00 1.00 H new ATOM 0 HG23 VAL A 64 0.632 2.581 8.935 1.00 1.00 H new ATOM 911 N GLU A 65 0.354 4.819 6.445 1.00 0.18 N ATOM 912 CA GLU A 65 1.130 5.571 5.476 1.00 0.16 C ATOM 913 C GLU A 65 2.449 4.863 5.179 1.00 0.13 C ATOM 914 O GLU A 65 3.142 4.404 6.090 1.00 0.15 O ATOM 915 CB GLU A 65 1.377 6.987 5.995 1.00 0.22 C ATOM 916 CG GLU A 65 2.010 7.918 4.979 1.00 0.33 C ATOM 917 CD GLU A 65 2.123 9.335 5.495 1.00 0.38 C ATOM 918 OE1 GLU A 65 3.158 9.677 6.092 1.00 0.67 O ATOM 919 OE2 GLU A 65 1.167 10.117 5.314 1.00 0.45 O ATOM 0 H GLU A 65 0.639 4.960 7.414 1.00 0.18 H new ATOM 0 HA GLU A 65 0.567 5.635 4.545 1.00 0.16 H new ATOM 0 HB2 GLU A 65 0.428 7.413 6.321 1.00 0.22 H new ATOM 0 HB3 GLU A 65 2.021 6.933 6.873 1.00 0.22 H new ATOM 0 HG2 GLU A 65 3.002 7.548 4.718 1.00 0.33 H new ATOM 0 HG3 GLU A 65 1.417 7.912 4.065 1.00 0.33 H new ATOM 926 N MET A 66 2.772 4.765 3.896 1.00 0.12 N ATOM 927 CA MET A 66 3.970 4.069 3.438 1.00 0.14 C ATOM 928 C MET A 66 5.220 4.890 3.734 1.00 0.13 C ATOM 929 O MET A 66 5.662 5.683 2.903 1.00 0.17 O ATOM 930 CB MET A 66 3.892 3.796 1.928 1.00 0.19 C ATOM 931 CG MET A 66 2.560 3.220 1.464 1.00 0.30 C ATOM 932 SD MET A 66 1.929 1.929 2.553 1.00 0.88 S ATOM 933 CE MET A 66 3.044 0.594 2.172 1.00 0.31 C ATOM 0 H MET A 66 2.212 5.165 3.143 1.00 0.12 H new ATOM 0 HA MET A 66 4.029 3.122 3.975 1.00 0.14 H new ATOM 0 HB2 MET A 66 4.079 4.727 1.392 1.00 0.19 H new ATOM 0 HB3 MET A 66 4.689 3.105 1.654 1.00 0.19 H new ATOM 0 HG2 MET A 66 1.826 4.023 1.400 1.00 0.30 H new ATOM 0 HG3 MET A 66 2.677 2.814 0.459 1.00 0.30 H new ATOM 0 HE1 MET A 66 2.925 -0.201 2.908 1.00 0.31 H new ATOM 0 HE2 MET A 66 2.820 0.205 1.179 1.00 0.31 H new ATOM 0 HE3 MET A 66 4.071 0.959 2.196 1.00 0.31 H new ATOM 943 N THR A 67 5.788 4.694 4.913 1.00 0.13 N ATOM 944 CA THR A 67 6.993 5.399 5.309 1.00 0.14 C ATOM 945 C THR A 67 8.118 4.405 5.574 1.00 0.15 C ATOM 946 O THR A 67 8.013 3.239 5.191 1.00 0.16 O ATOM 947 CB THR A 67 6.746 6.241 6.574 1.00 0.19 C ATOM 948 OG1 THR A 67 6.251 5.401 7.621 1.00 0.29 O ATOM 949 CG2 THR A 67 5.750 7.358 6.301 1.00 0.29 C ATOM 0 H THR A 67 5.430 4.047 5.616 1.00 0.13 H new ATOM 0 HA THR A 67 7.278 6.065 4.495 1.00 0.14 H new ATOM 0 HB THR A 67 7.691 6.691 6.877 1.00 0.19 H new ATOM 0 HG1 THR A 67 6.096 5.938 8.426 1.00 0.29 H new ATOM 0 HG21 THR A 67 5.594 7.937 7.211 1.00 0.29 H new ATOM 0 HG22 THR A 67 6.139 8.010 5.519 1.00 0.29 H new ATOM 0 HG23 THR A 67 4.802 6.929 5.977 1.00 0.29 H new ATOM 957 N ASP A 68 9.178 4.851 6.236 1.00 0.18 N ATOM 958 CA ASP A 68 10.287 3.964 6.589 1.00 0.23 C ATOM 959 C ASP A 68 9.818 2.950 7.624 1.00 0.25 C ATOM 960 O ASP A 68 10.327 1.831 7.703 1.00 0.34 O ATOM 961 CB ASP A 68 11.469 4.767 7.140 1.00 0.32 C ATOM 962 CG ASP A 68 12.677 3.899 7.442 1.00 1.10 C ATOM 963 OD1 ASP A 68 13.592 3.813 6.594 1.00 2.13 O ATOM 964 OD2 ASP A 68 12.709 3.279 8.526 1.00 0.96 O ATOM 0 H ASP A 68 9.296 5.817 6.540 1.00 0.18 H new ATOM 0 HA ASP A 68 10.618 3.441 5.691 1.00 0.23 H new ATOM 0 HB2 ASP A 68 11.749 5.534 6.419 1.00 0.32 H new ATOM 0 HB3 ASP A 68 11.160 5.282 8.050 1.00 0.32 H new ATOM 969 N GLU A 69 8.809 3.351 8.390 1.00 0.29 N ATOM 970 CA GLU A 69 8.204 2.492 9.397 1.00 0.39 C ATOM 971 C GLU A 69 7.569 1.280 8.730 1.00 0.35 C ATOM 972 O GLU A 69 7.418 0.218 9.332 1.00 0.49 O ATOM 973 CB GLU A 69 7.147 3.268 10.182 1.00 0.49 C ATOM 974 CG GLU A 69 7.700 4.442 10.977 1.00 0.96 C ATOM 975 CD GLU A 69 6.611 5.239 11.661 1.00 1.71 C ATOM 976 OE1 GLU A 69 6.068 6.168 11.032 1.00 2.51 O ATOM 977 OE2 GLU A 69 6.291 4.935 12.831 1.00 1.93 O ATOM 0 H GLU A 69 8.390 4.279 8.329 1.00 0.29 H new ATOM 0 HA GLU A 69 8.978 2.155 10.086 1.00 0.39 H new ATOM 0 HB2 GLU A 69 6.392 3.637 9.487 1.00 0.49 H new ATOM 0 HB3 GLU A 69 6.644 2.585 10.866 1.00 0.49 H new ATOM 0 HG2 GLU A 69 8.401 4.072 11.726 1.00 0.96 H new ATOM 0 HG3 GLU A 69 8.261 5.097 10.310 1.00 0.96 H new ATOM 984 N ILE A 70 7.206 1.467 7.477 1.00 0.21 N ATOM 985 CA ILE A 70 6.629 0.423 6.662 1.00 0.18 C ATOM 986 C ILE A 70 7.699 -0.235 5.796 1.00 0.18 C ATOM 987 O ILE A 70 7.902 -1.450 5.840 1.00 0.24 O ATOM 988 CB ILE A 70 5.525 1.009 5.761 1.00 0.16 C ATOM 989 CG1 ILE A 70 4.215 1.171 6.534 1.00 0.18 C ATOM 990 CG2 ILE A 70 5.320 0.143 4.542 1.00 0.25 C ATOM 991 CD1 ILE A 70 3.212 0.059 6.297 1.00 0.23 C ATOM 0 H ILE A 70 7.306 2.359 6.993 1.00 0.21 H new ATOM 0 HA ILE A 70 6.198 -0.330 7.322 1.00 0.18 H new ATOM 0 HB ILE A 70 5.846 1.997 5.432 1.00 0.16 H new ATOM 0 HG12 ILE A 70 4.439 1.222 7.600 1.00 0.18 H new ATOM 0 HG13 ILE A 70 3.759 2.122 6.258 1.00 0.18 H new ATOM 0 HG21 ILE A 70 4.537 0.573 3.918 1.00 0.25 H new ATOM 0 HG22 ILE A 70 6.248 0.089 3.973 1.00 0.25 H new ATOM 0 HG23 ILE A 70 5.027 -0.860 4.853 1.00 0.25 H new ATOM 0 HD11 ILE A 70 2.312 0.250 6.882 1.00 0.23 H new ATOM 0 HD12 ILE A 70 2.956 0.020 5.238 1.00 0.23 H new ATOM 0 HD13 ILE A 70 3.646 -0.894 6.601 1.00 0.23 H new ATOM 1003 N TYR A 71 8.388 0.587 5.029 1.00 0.16 N ATOM 1004 CA TYR A 71 9.361 0.117 4.067 1.00 0.17 C ATOM 1005 C TYR A 71 10.760 0.179 4.663 1.00 0.27 C ATOM 1006 O TYR A 71 11.505 1.137 4.451 1.00 0.31 O ATOM 1007 CB TYR A 71 9.275 0.954 2.785 1.00 0.15 C ATOM 1008 CG TYR A 71 10.141 0.453 1.651 1.00 0.13 C ATOM 1009 CD1 TYR A 71 10.786 -0.765 1.747 1.00 0.15 C ATOM 1010 CD2 TYR A 71 10.310 1.190 0.489 1.00 0.13 C ATOM 1011 CE1 TYR A 71 11.573 -1.239 0.718 1.00 0.17 C ATOM 1012 CE2 TYR A 71 11.095 0.724 -0.538 1.00 0.14 C ATOM 1013 CZ TYR A 71 11.735 -0.438 -0.436 1.00 0.15 C ATOM 1014 OH TYR A 71 12.499 -0.963 -1.455 1.00 0.21 O ATOM 0 H TYR A 71 8.287 1.602 5.057 1.00 0.16 H new ATOM 0 HA TYR A 71 9.144 -0.921 3.816 1.00 0.17 H new ATOM 0 HB2 TYR A 71 8.238 0.978 2.450 1.00 0.15 H new ATOM 0 HB3 TYR A 71 9.559 1.981 3.016 1.00 0.15 H new ATOM 0 HD1 TYR A 71 10.672 -1.356 2.643 1.00 0.15 H new ATOM 0 HD2 TYR A 71 9.817 2.146 0.389 1.00 0.13 H new ATOM 0 HE1 TYR A 71 12.056 -2.202 0.792 1.00 0.17 H new ATOM 0 HE2 TYR A 71 11.194 1.309 -1.440 1.00 0.14 H new ATOM 0 HH TYR A 71 13.058 -0.257 -1.842 1.00 0.21 H new