USER MOD reduce.3.24.130724 H: found=0, std=0, add=419, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 419 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 49 THR OG1 : rot 180:sc= -0.422 USER MOD Set 1.2: A 51 THR OG1 : rot 53:sc= 0.511 USER MOD Set 2.1: A 3 TYR OH : rot 180:sc= 0 USER MOD Set 2.2: A 50 LYS NZ :NH3+ -167:sc= 0 (180deg=-0.113) USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -122:sc= -0.0518 (180deg=-0.264) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 4 LYS NZ :NH3+ -169:sc= -2.55 (180deg=-3.52) USER MOD Single : A 8 ASN : amide:sc= -0.461 X(o=-0.46,f=-0.089) USER MOD Single : A 10 LYS NZ :NH3+ -123:sc= -2.76! (180deg=-7.08!) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 THR OG1 : rot 180:sc= -0.322 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot 67:sc= 1.24 USER MOD Single : A 28 LYS NZ :NH3+ -160:sc= -0.105 (180deg=-0.836) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 37 ASN : amide:sc= -1.09! C(o=-1.1!,f=-2.7!) USER MOD Single : A 44 THR OG1 : rot -53:sc= 0.078 USER MOD Single : A 45 TYR OH : rot 180:sc= -0.0107 USER MOD Single : A 53 THR OG1 : rot 180:sc= 0 USER MOD Single : A 55 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -12.758 -3.689 6.677 1.00 1.26 N ATOM 2 CA MET A 1 -12.112 -3.327 5.385 1.00 0.43 C ATOM 3 C MET A 1 -10.767 -2.655 5.659 1.00 0.41 C ATOM 4 O MET A 1 -10.483 -1.583 5.160 1.00 0.68 O ATOM 5 CB MET A 1 -13.018 -2.363 4.617 1.00 1.24 C ATOM 6 CG MET A 1 -14.260 -3.108 4.127 1.00 1.63 C ATOM 7 SD MET A 1 -15.330 -1.959 3.227 1.00 2.41 S ATOM 8 CE MET A 1 -16.529 -3.177 2.630 1.00 2.91 C ATOM 0 H1 MET A 1 -12.939 -4.713 6.700 1.00 1.26 H new ATOM 0 H2 MET A 1 -12.129 -3.431 7.464 1.00 1.26 H new ATOM 0 H3 MET A 1 -13.658 -3.176 6.771 1.00 1.26 H new ATOM 0 HA MET A 1 -11.953 -4.227 4.792 1.00 0.43 H new ATOM 0 HB2 MET A 1 -13.310 -1.532 5.259 1.00 1.24 H new ATOM 0 HB3 MET A 1 -12.479 -1.938 3.771 1.00 1.24 H new ATOM 0 HG2 MET A 1 -13.970 -3.936 3.480 1.00 1.63 H new ATOM 0 HG3 MET A 1 -14.798 -3.538 4.972 1.00 1.63 H new ATOM 0 HE1 MET A 1 -17.294 -2.674 2.039 1.00 2.91 H new ATOM 0 HE2 MET A 1 -16.020 -3.916 2.012 1.00 2.91 H new ATOM 0 HE3 MET A 1 -16.996 -3.675 3.480 1.00 2.91 H new ATOM 20 N THR A 2 -9.932 -3.277 6.449 1.00 0.23 N ATOM 21 CA THR A 2 -8.599 -2.682 6.759 1.00 0.19 C ATOM 22 C THR A 2 -7.576 -3.180 5.739 1.00 0.15 C ATOM 23 O THR A 2 -7.491 -4.359 5.457 1.00 0.20 O ATOM 24 CB THR A 2 -8.162 -3.107 8.163 1.00 0.20 C ATOM 25 OG1 THR A 2 -9.213 -2.845 9.083 1.00 0.31 O ATOM 26 CG2 THR A 2 -6.916 -2.321 8.572 1.00 0.23 C ATOM 0 H THR A 2 -10.117 -4.176 6.895 1.00 0.23 H new ATOM 0 HA THR A 2 -8.666 -1.595 6.713 1.00 0.19 H new ATOM 0 HB THR A 2 -7.933 -4.173 8.166 1.00 0.20 H new ATOM 0 HG1 THR A 2 -8.936 -3.118 9.983 1.00 0.31 H new ATOM 0 HG21 THR A 2 -6.606 -2.625 9.572 1.00 0.23 H new ATOM 0 HG22 THR A 2 -6.111 -2.522 7.866 1.00 0.23 H new ATOM 0 HG23 THR A 2 -7.142 -1.255 8.570 1.00 0.23 H new ATOM 34 N TYR A 3 -6.792 -2.286 5.191 1.00 0.10 N ATOM 35 CA TYR A 3 -5.754 -2.683 4.187 1.00 0.08 C ATOM 36 C TYR A 3 -4.376 -2.399 4.776 1.00 0.09 C ATOM 37 O TYR A 3 -4.200 -1.457 5.524 1.00 0.18 O ATOM 38 CB TYR A 3 -5.934 -1.861 2.912 1.00 0.08 C ATOM 39 CG TYR A 3 -7.226 -2.248 2.240 1.00 0.09 C ATOM 40 CD1 TYR A 3 -8.410 -1.576 2.561 1.00 0.12 C ATOM 41 CD2 TYR A 3 -7.240 -3.281 1.297 1.00 0.11 C ATOM 42 CE1 TYR A 3 -9.611 -1.936 1.936 1.00 0.15 C ATOM 43 CE2 TYR A 3 -8.438 -3.642 0.673 1.00 0.14 C ATOM 44 CZ TYR A 3 -9.625 -2.970 0.991 1.00 0.15 C ATOM 45 OH TYR A 3 -10.807 -3.325 0.375 1.00 0.19 O ATOM 0 H TYR A 3 -6.826 -1.288 5.398 1.00 0.10 H new ATOM 0 HA TYR A 3 -5.853 -3.742 3.949 1.00 0.08 H new ATOM 0 HB2 TYR A 3 -5.941 -0.797 3.151 1.00 0.08 H new ATOM 0 HB3 TYR A 3 -5.096 -2.031 2.236 1.00 0.08 H new ATOM 0 HD1 TYR A 3 -8.398 -0.780 3.291 1.00 0.12 H new ATOM 0 HD2 TYR A 3 -6.325 -3.800 1.051 1.00 0.11 H new ATOM 0 HE1 TYR A 3 -10.525 -1.417 2.183 1.00 0.15 H new ATOM 0 HE2 TYR A 3 -8.448 -4.440 -0.055 1.00 0.14 H new ATOM 0 HH TYR A 3 -10.641 -4.058 -0.253 1.00 0.19 H new ATOM 55 N LYS A 4 -3.395 -3.205 4.451 1.00 0.10 N ATOM 56 CA LYS A 4 -2.017 -2.997 4.990 1.00 0.10 C ATOM 57 C LYS A 4 -1.072 -2.714 3.825 1.00 0.10 C ATOM 58 O LYS A 4 -1.179 -3.311 2.772 1.00 0.11 O ATOM 59 CB LYS A 4 -1.565 -4.263 5.725 1.00 0.12 C ATOM 60 CG LYS A 4 -0.157 -4.058 6.288 1.00 0.23 C ATOM 61 CD LYS A 4 0.261 -5.294 7.087 1.00 0.45 C ATOM 62 CE LYS A 4 1.648 -5.064 7.687 1.00 1.22 C ATOM 63 NZ LYS A 4 2.570 -4.572 6.625 1.00 1.98 N ATOM 0 H LYS A 4 -3.493 -4.007 3.828 1.00 0.10 H new ATOM 0 HA LYS A 4 -2.008 -2.157 5.684 1.00 0.10 H new ATOM 0 HB2 LYS A 4 -2.260 -4.494 6.532 1.00 0.12 H new ATOM 0 HB3 LYS A 4 -1.574 -5.114 5.043 1.00 0.12 H new ATOM 0 HG2 LYS A 4 0.548 -3.882 5.476 1.00 0.23 H new ATOM 0 HG3 LYS A 4 -0.135 -3.175 6.927 1.00 0.23 H new ATOM 0 HD2 LYS A 4 -0.462 -5.491 7.879 1.00 0.45 H new ATOM 0 HD3 LYS A 4 0.273 -6.172 6.441 1.00 0.45 H new ATOM 0 HE2 LYS A 4 1.590 -4.339 8.498 1.00 1.22 H new ATOM 0 HE3 LYS A 4 2.030 -5.991 8.115 1.00 1.22 H new ATOM 0 HZ1 LYS A 4 3.548 -4.592 6.978 1.00 1.98 H new ATOM 0 HZ2 LYS A 4 2.492 -5.183 5.787 1.00 1.98 H new ATOM 0 HZ3 LYS A 4 2.315 -3.597 6.368 1.00 1.98 H new ATOM 77 N LEU A 5 -0.145 -1.807 4.008 1.00 0.11 N ATOM 78 CA LEU A 5 0.826 -1.466 2.924 1.00 0.11 C ATOM 79 C LEU A 5 2.236 -1.776 3.411 1.00 0.11 C ATOM 80 O LEU A 5 2.645 -1.344 4.471 1.00 0.12 O ATOM 81 CB LEU A 5 0.708 0.030 2.589 1.00 0.11 C ATOM 82 CG LEU A 5 1.850 0.478 1.660 1.00 0.13 C ATOM 83 CD1 LEU A 5 1.812 -0.328 0.357 1.00 0.13 C ATOM 84 CD2 LEU A 5 1.672 1.965 1.336 1.00 0.13 C ATOM 0 H LEU A 5 -0.019 -1.282 4.873 1.00 0.11 H new ATOM 0 HA LEU A 5 0.611 -2.051 2.030 1.00 0.11 H new ATOM 0 HB2 LEU A 5 -0.252 0.225 2.111 1.00 0.11 H new ATOM 0 HB3 LEU A 5 0.731 0.615 3.508 1.00 0.11 H new ATOM 0 HG LEU A 5 2.806 0.312 2.156 1.00 0.13 H new ATOM 0 HD11 LEU A 5 2.624 -0.005 -0.295 1.00 0.13 H new ATOM 0 HD12 LEU A 5 1.928 -1.388 0.582 1.00 0.13 H new ATOM 0 HD13 LEU A 5 0.858 -0.165 -0.144 1.00 0.13 H new ATOM 0 HD21 LEU A 5 2.477 2.293 0.678 1.00 0.13 H new ATOM 0 HD22 LEU A 5 0.713 2.117 0.841 1.00 0.13 H new ATOM 0 HD23 LEU A 5 1.699 2.544 2.259 1.00 0.13 H new ATOM 96 N ILE A 6 2.992 -2.503 2.634 1.00 0.11 N ATOM 97 CA ILE A 6 4.392 -2.832 3.023 1.00 0.13 C ATOM 98 C ILE A 6 5.318 -1.988 2.157 1.00 0.10 C ATOM 99 O ILE A 6 5.268 -2.050 0.945 1.00 0.10 O ATOM 100 CB ILE A 6 4.654 -4.315 2.749 1.00 0.16 C ATOM 101 CG1 ILE A 6 3.678 -5.163 3.568 1.00 0.30 C ATOM 102 CG2 ILE A 6 6.090 -4.662 3.147 1.00 0.36 C ATOM 103 CD1 ILE A 6 3.758 -6.620 3.109 1.00 0.33 C ATOM 0 H ILE A 6 2.695 -2.887 1.737 1.00 0.11 H new ATOM 0 HA ILE A 6 4.560 -2.629 4.081 1.00 0.13 H new ATOM 0 HB ILE A 6 4.513 -4.520 1.688 1.00 0.16 H new ATOM 0 HG12 ILE A 6 3.919 -5.091 4.629 1.00 0.30 H new ATOM 0 HG13 ILE A 6 2.662 -4.787 3.446 1.00 0.30 H new ATOM 0 HG21 ILE A 6 6.277 -5.718 2.952 1.00 0.36 H new ATOM 0 HG22 ILE A 6 6.785 -4.057 2.565 1.00 0.36 H new ATOM 0 HG23 ILE A 6 6.233 -4.458 4.208 1.00 0.36 H new ATOM 0 HD11 ILE A 6 3.063 -7.224 3.692 1.00 0.33 H new ATOM 0 HD12 ILE A 6 3.496 -6.684 2.053 1.00 0.33 H new ATOM 0 HD13 ILE A 6 4.772 -6.992 3.254 1.00 0.33 H new ATOM 115 N LEU A 7 6.160 -1.193 2.760 1.00 0.11 N ATOM 116 CA LEU A 7 7.086 -0.333 1.967 1.00 0.12 C ATOM 117 C LEU A 7 8.477 -0.957 1.972 1.00 0.11 C ATOM 118 O LEU A 7 9.139 -1.008 2.990 1.00 0.14 O ATOM 119 CB LEU A 7 7.153 1.051 2.615 1.00 0.16 C ATOM 120 CG LEU A 7 5.793 1.754 2.496 1.00 0.17 C ATOM 121 CD1 LEU A 7 5.797 3.008 3.374 1.00 0.25 C ATOM 122 CD2 LEU A 7 5.516 2.149 1.032 1.00 0.25 C ATOM 0 H LEU A 7 6.247 -1.102 3.772 1.00 0.11 H new ATOM 0 HA LEU A 7 6.727 -0.246 0.941 1.00 0.12 H new ATOM 0 HB2 LEU A 7 7.432 0.957 3.664 1.00 0.16 H new ATOM 0 HB3 LEU A 7 7.925 1.650 2.132 1.00 0.16 H new ATOM 0 HG LEU A 7 5.010 1.071 2.826 1.00 0.17 H new ATOM 0 HD11 LEU A 7 4.834 3.512 3.294 1.00 0.25 H new ATOM 0 HD12 LEU A 7 5.973 2.725 4.412 1.00 0.25 H new ATOM 0 HD13 LEU A 7 6.587 3.682 3.043 1.00 0.25 H new ATOM 0 HD21 LEU A 7 4.548 2.646 0.966 1.00 0.25 H new ATOM 0 HD22 LEU A 7 6.296 2.826 0.684 1.00 0.25 H new ATOM 0 HD23 LEU A 7 5.508 1.255 0.409 1.00 0.25 H new ATOM 134 N ASN A 8 8.933 -1.414 0.836 1.00 0.10 N ATOM 135 CA ASN A 8 10.293 -2.022 0.742 1.00 0.11 C ATOM 136 C ASN A 8 11.149 -1.110 -0.131 1.00 0.12 C ATOM 137 O ASN A 8 11.498 -1.446 -1.246 1.00 0.14 O ATOM 138 CB ASN A 8 10.181 -3.402 0.091 1.00 0.12 C ATOM 139 CG ASN A 8 11.529 -4.120 0.165 1.00 0.15 C ATOM 140 OD1 ASN A 8 12.062 -4.327 1.237 1.00 0.18 O ATOM 141 ND2 ASN A 8 12.106 -4.512 -0.938 1.00 0.17 N ATOM 0 H ASN A 8 8.414 -1.392 -0.042 1.00 0.10 H new ATOM 0 HA ASN A 8 10.740 -2.131 1.730 1.00 0.11 H new ATOM 0 HB2 ASN A 8 9.416 -3.992 0.596 1.00 0.12 H new ATOM 0 HB3 ASN A 8 9.870 -3.300 -0.949 1.00 0.12 H new ATOM 0 HD21 ASN A 8 13.005 -4.992 -0.900 1.00 0.17 H new ATOM 0 HD22 ASN A 8 11.658 -4.338 -1.838 1.00 0.17 H new ATOM 148 N GLY A 9 11.505 0.040 0.374 1.00 0.14 N ATOM 149 CA GLY A 9 12.354 0.976 -0.410 1.00 0.18 C ATOM 150 C GLY A 9 13.820 0.580 -0.261 1.00 0.20 C ATOM 151 O GLY A 9 14.185 -0.162 0.629 1.00 0.24 O ATOM 0 H GLY A 9 11.241 0.371 1.302 1.00 0.14 H new ATOM 0 HA2 GLY A 9 12.065 0.953 -1.461 1.00 0.18 H new ATOM 0 HA3 GLY A 9 12.205 1.998 -0.061 1.00 0.18 H new ATOM 155 N LYS A 10 14.671 1.101 -1.095 1.00 0.24 N ATOM 156 CA LYS A 10 16.118 0.783 -0.958 1.00 0.30 C ATOM 157 C LYS A 10 16.621 1.429 0.338 1.00 0.34 C ATOM 158 O LYS A 10 17.467 0.895 1.026 1.00 0.52 O ATOM 159 CB LYS A 10 16.893 1.338 -2.174 1.00 0.38 C ATOM 160 CG LYS A 10 17.057 0.252 -3.245 1.00 1.13 C ATOM 161 CD LYS A 10 15.685 -0.163 -3.788 1.00 1.51 C ATOM 162 CE LYS A 10 15.855 -1.248 -4.865 1.00 2.19 C ATOM 163 NZ LYS A 10 14.625 -2.086 -4.923 1.00 2.71 N ATOM 0 H LYS A 10 14.431 1.730 -1.862 1.00 0.24 H new ATOM 0 HA LYS A 10 16.273 -0.295 -0.921 1.00 0.30 H new ATOM 0 HB2 LYS A 10 16.362 2.193 -2.592 1.00 0.38 H new ATOM 0 HB3 LYS A 10 17.873 1.696 -1.857 1.00 0.38 H new ATOM 0 HG2 LYS A 10 17.681 0.623 -4.058 1.00 1.13 H new ATOM 0 HG3 LYS A 10 17.566 -0.614 -2.821 1.00 1.13 H new ATOM 0 HD2 LYS A 10 15.061 -0.538 -2.977 1.00 1.51 H new ATOM 0 HD3 LYS A 10 15.174 0.703 -4.209 1.00 1.51 H new ATOM 0 HE2 LYS A 10 16.040 -0.787 -5.835 1.00 2.19 H new ATOM 0 HE3 LYS A 10 16.721 -1.869 -4.637 1.00 2.19 H new ATOM 0 HZ1 LYS A 10 14.876 -3.083 -4.763 1.00 2.71 H new ATOM 0 HZ2 LYS A 10 13.958 -1.775 -4.188 1.00 2.71 H new ATOM 0 HZ3 LYS A 10 14.181 -1.986 -5.858 1.00 2.71 H new ATOM 177 N THR A 11 16.094 2.588 0.665 1.00 0.41 N ATOM 178 CA THR A 11 16.520 3.306 1.909 1.00 0.53 C ATOM 179 C THR A 11 15.331 3.453 2.865 1.00 0.44 C ATOM 180 O THR A 11 15.502 3.569 4.063 1.00 0.49 O ATOM 181 CB THR A 11 17.030 4.697 1.526 1.00 0.71 C ATOM 182 OG1 THR A 11 18.105 4.569 0.606 1.00 0.78 O ATOM 183 CG2 THR A 11 17.511 5.431 2.777 1.00 0.92 C ATOM 0 H THR A 11 15.381 3.070 0.117 1.00 0.41 H new ATOM 0 HA THR A 11 17.307 2.737 2.404 1.00 0.53 H new ATOM 0 HB THR A 11 16.222 5.265 1.065 1.00 0.71 H new ATOM 0 HG1 THR A 11 18.432 5.459 0.358 1.00 0.78 H new ATOM 0 HG21 THR A 11 17.874 6.421 2.501 1.00 0.92 H new ATOM 0 HG22 THR A 11 16.685 5.530 3.481 1.00 0.92 H new ATOM 0 HG23 THR A 11 18.318 4.866 3.243 1.00 0.92 H new ATOM 191 N LEU A 12 14.126 3.452 2.349 1.00 0.33 N ATOM 192 CA LEU A 12 12.920 3.595 3.230 1.00 0.30 C ATOM 193 C LEU A 12 12.273 2.226 3.446 1.00 0.30 C ATOM 194 O LEU A 12 11.886 1.564 2.503 1.00 0.60 O ATOM 195 CB LEU A 12 11.909 4.531 2.557 1.00 0.35 C ATOM 196 CG LEU A 12 10.768 4.868 3.534 1.00 0.46 C ATOM 197 CD1 LEU A 12 11.252 5.851 4.616 1.00 0.53 C ATOM 198 CD2 LEU A 12 9.610 5.494 2.752 1.00 0.55 C ATOM 0 H LEU A 12 13.923 3.358 1.354 1.00 0.33 H new ATOM 0 HA LEU A 12 13.223 4.008 4.192 1.00 0.30 H new ATOM 0 HB2 LEU A 12 12.406 5.447 2.237 1.00 0.35 H new ATOM 0 HB3 LEU A 12 11.504 4.059 1.662 1.00 0.35 H new ATOM 0 HG LEU A 12 10.437 3.952 4.024 1.00 0.46 H new ATOM 0 HD11 LEU A 12 10.431 6.076 5.296 1.00 0.53 H new ATOM 0 HD12 LEU A 12 12.073 5.402 5.175 1.00 0.53 H new ATOM 0 HD13 LEU A 12 11.595 6.772 4.144 1.00 0.53 H new ATOM 0 HD21 LEU A 12 8.797 5.736 3.437 1.00 0.55 H new ATOM 0 HD22 LEU A 12 9.953 6.404 2.260 1.00 0.55 H new ATOM 0 HD23 LEU A 12 9.254 4.788 2.001 1.00 0.55 H new ATOM 210 N LYS A 13 12.141 1.796 4.679 1.00 0.20 N ATOM 211 CA LYS A 13 11.504 0.470 4.956 1.00 0.18 C ATOM 212 C LYS A 13 10.536 0.601 6.135 1.00 0.21 C ATOM 213 O LYS A 13 10.868 1.135 7.175 1.00 0.29 O ATOM 214 CB LYS A 13 12.588 -0.555 5.287 1.00 0.20 C ATOM 215 CG LYS A 13 13.411 -0.833 4.030 1.00 0.28 C ATOM 216 CD LYS A 13 14.501 -1.857 4.345 1.00 0.81 C ATOM 217 CE LYS A 13 15.321 -2.132 3.085 1.00 1.32 C ATOM 218 NZ LYS A 13 16.360 -3.156 3.384 1.00 2.02 N ATOM 0 H LYS A 13 12.448 2.308 5.506 1.00 0.20 H new ATOM 0 HA LYS A 13 10.952 0.140 4.076 1.00 0.18 H new ATOM 0 HB2 LYS A 13 13.231 -0.179 6.083 1.00 0.20 H new ATOM 0 HB3 LYS A 13 12.135 -1.477 5.652 1.00 0.20 H new ATOM 0 HG2 LYS A 13 12.765 -1.208 3.236 1.00 0.28 H new ATOM 0 HG3 LYS A 13 13.861 0.091 3.666 1.00 0.28 H new ATOM 0 HD2 LYS A 13 15.148 -1.483 5.138 1.00 0.81 H new ATOM 0 HD3 LYS A 13 14.052 -2.781 4.709 1.00 0.81 H new ATOM 0 HE2 LYS A 13 14.670 -2.482 2.284 1.00 1.32 H new ATOM 0 HE3 LYS A 13 15.791 -1.213 2.736 1.00 1.32 H new ATOM 0 HZ1 LYS A 13 16.919 -3.344 2.527 1.00 2.02 H new ATOM 0 HZ2 LYS A 13 16.987 -2.805 4.136 1.00 2.02 H new ATOM 0 HZ3 LYS A 13 15.901 -4.035 3.698 1.00 2.02 H new ATOM 232 N GLY A 14 9.343 0.113 5.971 1.00 0.19 N ATOM 233 CA GLY A 14 8.352 0.206 7.081 1.00 0.24 C ATOM 234 C GLY A 14 7.001 -0.353 6.640 1.00 0.20 C ATOM 235 O GLY A 14 6.860 -0.912 5.571 1.00 0.19 O ATOM 0 H GLY A 14 9.009 -0.345 5.123 1.00 0.19 H new ATOM 0 HA2 GLY A 14 8.715 -0.346 7.948 1.00 0.24 H new ATOM 0 HA3 GLY A 14 8.239 1.245 7.389 1.00 0.24 H new ATOM 239 N GLU A 15 6.002 -0.198 7.469 1.00 0.19 N ATOM 240 CA GLU A 15 4.644 -0.707 7.125 1.00 0.18 C ATOM 241 C GLU A 15 3.587 0.207 7.753 1.00 0.18 C ATOM 242 O GLU A 15 3.841 0.890 8.726 1.00 0.24 O ATOM 243 CB GLU A 15 4.481 -2.127 7.675 1.00 0.23 C ATOM 244 CG GLU A 15 4.677 -2.114 9.193 1.00 0.43 C ATOM 245 CD GLU A 15 4.636 -3.547 9.726 1.00 0.86 C ATOM 246 OE1 GLU A 15 5.185 -4.417 9.072 1.00 1.68 O ATOM 247 OE2 GLU A 15 4.055 -3.750 10.779 1.00 1.51 O ATOM 0 H GLU A 15 6.071 0.263 8.376 1.00 0.19 H new ATOM 0 HA GLU A 15 4.520 -0.719 6.042 1.00 0.18 H new ATOM 0 HB2 GLU A 15 3.491 -2.512 7.429 1.00 0.23 H new ATOM 0 HB3 GLU A 15 5.207 -2.794 7.210 1.00 0.23 H new ATOM 0 HG2 GLU A 15 5.631 -1.649 9.443 1.00 0.43 H new ATOM 0 HG3 GLU A 15 3.897 -1.517 9.666 1.00 0.43 H new ATOM 254 N THR A 16 2.405 0.222 7.202 1.00 0.16 N ATOM 255 CA THR A 16 1.325 1.091 7.760 1.00 0.17 C ATOM 256 C THR A 16 -0.037 0.478 7.429 1.00 0.16 C ATOM 257 O THR A 16 -0.133 -0.468 6.674 1.00 0.25 O ATOM 258 CB THR A 16 1.425 2.494 7.153 1.00 0.18 C ATOM 259 OG1 THR A 16 0.352 3.292 7.637 1.00 0.34 O ATOM 260 CG2 THR A 16 1.351 2.411 5.628 1.00 0.30 C ATOM 0 H THR A 16 2.138 -0.331 6.387 1.00 0.16 H new ATOM 0 HA THR A 16 1.437 1.164 8.842 1.00 0.17 H new ATOM 0 HB THR A 16 2.377 2.942 7.439 1.00 0.18 H new ATOM 0 HG1 THR A 16 0.414 4.191 7.252 1.00 0.34 H new ATOM 0 HG21 THR A 16 1.423 3.413 5.205 1.00 0.30 H new ATOM 0 HG22 THR A 16 2.174 1.800 5.256 1.00 0.30 H new ATOM 0 HG23 THR A 16 0.403 1.960 5.334 1.00 0.30 H new ATOM 268 N THR A 17 -1.094 1.005 8.000 1.00 0.15 N ATOM 269 CA THR A 17 -2.459 0.454 7.734 1.00 0.14 C ATOM 270 C THR A 17 -3.444 1.606 7.551 1.00 0.15 C ATOM 271 O THR A 17 -3.196 2.721 7.963 1.00 0.21 O ATOM 272 CB THR A 17 -2.902 -0.399 8.925 1.00 0.16 C ATOM 273 OG1 THR A 17 -3.267 0.453 10.003 1.00 0.19 O ATOM 274 CG2 THR A 17 -1.752 -1.305 9.359 1.00 0.20 C ATOM 0 H THR A 17 -1.069 1.797 8.642 1.00 0.15 H new ATOM 0 HA THR A 17 -2.435 -0.157 6.831 1.00 0.14 H new ATOM 0 HB THR A 17 -3.757 -1.012 8.638 1.00 0.16 H new ATOM 0 HG1 THR A 17 -3.553 -0.090 10.767 1.00 0.19 H new ATOM 0 HG21 THR A 17 -2.068 -1.912 10.207 1.00 0.20 H new ATOM 0 HG22 THR A 17 -1.469 -1.956 8.532 1.00 0.20 H new ATOM 0 HG23 THR A 17 -0.897 -0.694 9.648 1.00 0.20 H new ATOM 282 N THR A 18 -4.559 1.346 6.931 1.00 0.13 N ATOM 283 CA THR A 18 -5.559 2.430 6.718 1.00 0.16 C ATOM 284 C THR A 18 -6.949 1.818 6.535 1.00 0.14 C ATOM 285 O THR A 18 -7.088 0.658 6.203 1.00 0.12 O ATOM 286 CB THR A 18 -5.174 3.232 5.462 1.00 0.19 C ATOM 287 OG1 THR A 18 -5.900 4.451 5.446 1.00 0.23 O ATOM 288 CG2 THR A 18 -5.498 2.430 4.192 1.00 0.18 C ATOM 0 H THR A 18 -4.822 0.432 6.563 1.00 0.13 H new ATOM 0 HA THR A 18 -5.573 3.092 7.584 1.00 0.16 H new ATOM 0 HB THR A 18 -4.103 3.434 5.486 1.00 0.19 H new ATOM 0 HG1 THR A 18 -5.657 4.966 4.649 1.00 0.23 H new ATOM 0 HG21 THR A 18 -5.220 3.012 3.313 1.00 0.18 H new ATOM 0 HG22 THR A 18 -4.939 1.494 4.200 1.00 0.18 H new ATOM 0 HG23 THR A 18 -6.566 2.214 4.161 1.00 0.18 H new ATOM 296 N GLU A 19 -7.980 2.599 6.733 1.00 0.17 N ATOM 297 CA GLU A 19 -9.372 2.091 6.557 1.00 0.19 C ATOM 298 C GLU A 19 -9.911 2.623 5.232 1.00 0.20 C ATOM 299 O GLU A 19 -9.759 3.785 4.914 1.00 0.28 O ATOM 300 CB GLU A 19 -10.248 2.600 7.703 1.00 0.27 C ATOM 301 CG GLU A 19 -9.845 1.906 9.005 1.00 1.13 C ATOM 302 CD GLU A 19 -10.705 2.438 10.153 1.00 1.66 C ATOM 303 OE1 GLU A 19 -11.783 1.904 10.357 1.00 2.22 O ATOM 304 OE2 GLU A 19 -10.271 3.370 10.809 1.00 2.16 O ATOM 0 H GLU A 19 -7.915 3.578 7.012 1.00 0.17 H new ATOM 0 HA GLU A 19 -9.379 1.001 6.558 1.00 0.19 H new ATOM 0 HB2 GLU A 19 -10.139 3.680 7.806 1.00 0.27 H new ATOM 0 HB3 GLU A 19 -11.298 2.405 7.485 1.00 0.27 H new ATOM 0 HG2 GLU A 19 -9.973 0.828 8.910 1.00 1.13 H new ATOM 0 HG3 GLU A 19 -8.790 2.085 9.214 1.00 1.13 H new ATOM 311 N ALA A 20 -10.531 1.786 4.447 1.00 0.20 N ATOM 312 CA ALA A 20 -11.063 2.253 3.136 1.00 0.24 C ATOM 313 C ALA A 20 -12.315 1.448 2.779 1.00 0.28 C ATOM 314 O ALA A 20 -12.416 0.273 3.069 1.00 0.39 O ATOM 315 CB ALA A 20 -9.980 2.048 2.064 1.00 0.25 C ATOM 0 H ALA A 20 -10.692 0.801 4.656 1.00 0.20 H new ATOM 0 HA ALA A 20 -11.327 3.309 3.191 1.00 0.24 H new ATOM 0 HB1 ALA A 20 -10.356 2.386 1.098 1.00 0.25 H new ATOM 0 HB2 ALA A 20 -9.092 2.622 2.329 1.00 0.25 H new ATOM 0 HB3 ALA A 20 -9.723 0.990 2.004 1.00 0.25 H new ATOM 321 N VAL A 21 -13.274 2.078 2.159 1.00 0.27 N ATOM 322 CA VAL A 21 -14.526 1.363 1.789 1.00 0.33 C ATOM 323 C VAL A 21 -14.202 0.200 0.849 1.00 0.29 C ATOM 324 O VAL A 21 -14.881 -0.807 0.838 1.00 0.38 O ATOM 325 CB VAL A 21 -15.469 2.341 1.086 1.00 0.39 C ATOM 326 CG1 VAL A 21 -15.803 3.495 2.032 1.00 0.48 C ATOM 327 CG2 VAL A 21 -14.782 2.894 -0.166 1.00 0.55 C ATOM 0 H VAL A 21 -13.243 3.062 1.892 1.00 0.27 H new ATOM 0 HA VAL A 21 -15.001 0.971 2.688 1.00 0.33 H new ATOM 0 HB VAL A 21 -16.386 1.825 0.803 1.00 0.39 H new ATOM 0 HG11 VAL A 21 -16.475 4.193 1.532 1.00 0.48 H new ATOM 0 HG12 VAL A 21 -16.287 3.104 2.927 1.00 0.48 H new ATOM 0 HG13 VAL A 21 -14.886 4.013 2.312 1.00 0.48 H new ATOM 0 HG21 VAL A 21 -15.451 3.592 -0.670 1.00 0.55 H new ATOM 0 HG22 VAL A 21 -13.866 3.412 0.120 1.00 0.55 H new ATOM 0 HG23 VAL A 21 -14.539 2.073 -0.840 1.00 0.55 H new ATOM 337 N ASP A 22 -13.182 0.332 0.048 1.00 0.23 N ATOM 338 CA ASP A 22 -12.843 -0.775 -0.893 1.00 0.24 C ATOM 339 C ASP A 22 -11.384 -0.663 -1.335 1.00 0.20 C ATOM 340 O ASP A 22 -10.681 0.262 -0.976 1.00 0.26 O ATOM 341 CB ASP A 22 -13.756 -0.694 -2.118 1.00 0.27 C ATOM 342 CG ASP A 22 -13.523 0.632 -2.845 1.00 0.40 C ATOM 343 OD1 ASP A 22 -12.873 1.492 -2.273 1.00 0.98 O ATOM 344 OD2 ASP A 22 -13.997 0.764 -3.961 1.00 1.16 O ATOM 0 H ASP A 22 -12.573 1.149 0.003 1.00 0.23 H new ATOM 0 HA ASP A 22 -12.987 -1.730 -0.388 1.00 0.24 H new ATOM 0 HB2 ASP A 22 -13.555 -1.529 -2.790 1.00 0.27 H new ATOM 0 HB3 ASP A 22 -14.799 -0.774 -1.813 1.00 0.27 H new ATOM 349 N ALA A 23 -10.924 -1.608 -2.107 1.00 0.19 N ATOM 350 CA ALA A 23 -9.511 -1.576 -2.574 1.00 0.18 C ATOM 351 C ALA A 23 -9.311 -0.403 -3.531 1.00 0.19 C ATOM 352 O ALA A 23 -8.289 0.255 -3.511 1.00 0.26 O ATOM 353 CB ALA A 23 -9.186 -2.883 -3.302 1.00 0.23 C ATOM 0 H ALA A 23 -11.469 -2.405 -2.436 1.00 0.19 H new ATOM 0 HA ALA A 23 -8.851 -1.459 -1.715 1.00 0.18 H new ATOM 0 HB1 ALA A 23 -8.151 -2.861 -3.645 1.00 0.23 H new ATOM 0 HB2 ALA A 23 -9.325 -3.723 -2.621 1.00 0.23 H new ATOM 0 HB3 ALA A 23 -9.850 -2.997 -4.159 1.00 0.23 H new ATOM 359 N ALA A 24 -10.271 -0.133 -4.375 1.00 0.22 N ATOM 360 CA ALA A 24 -10.128 0.995 -5.335 1.00 0.24 C ATOM 361 C ALA A 24 -9.787 2.278 -4.578 1.00 0.22 C ATOM 362 O ALA A 24 -8.988 3.073 -5.032 1.00 0.27 O ATOM 363 CB ALA A 24 -11.437 1.178 -6.103 1.00 0.29 C ATOM 0 H ALA A 24 -11.149 -0.648 -4.439 1.00 0.22 H new ATOM 0 HA ALA A 24 -9.325 0.773 -6.038 1.00 0.24 H new ATOM 0 HB1 ALA A 24 -11.334 2.004 -6.807 1.00 0.29 H new ATOM 0 HB2 ALA A 24 -11.670 0.264 -6.649 1.00 0.29 H new ATOM 0 HB3 ALA A 24 -12.242 1.397 -5.402 1.00 0.29 H new ATOM 369 N THR A 25 -10.359 2.493 -3.416 1.00 0.20 N ATOM 370 CA THR A 25 -10.047 3.710 -2.618 1.00 0.21 C ATOM 371 C THR A 25 -8.624 3.625 -2.071 1.00 0.17 C ATOM 372 O THR A 25 -7.899 4.600 -2.035 1.00 0.23 O ATOM 373 CB THR A 25 -11.041 3.841 -1.465 1.00 0.25 C ATOM 374 OG1 THR A 25 -12.358 3.949 -1.988 1.00 0.44 O ATOM 375 CG2 THR A 25 -10.709 5.083 -0.637 1.00 0.36 C ATOM 0 H THR A 25 -11.037 1.865 -2.986 1.00 0.20 H new ATOM 0 HA THR A 25 -10.127 4.587 -3.260 1.00 0.21 H new ATOM 0 HB THR A 25 -10.976 2.960 -0.827 1.00 0.25 H new ATOM 0 HG1 THR A 25 -12.607 3.107 -2.424 1.00 0.44 H new ATOM 0 HG21 THR A 25 -11.420 5.173 0.184 1.00 0.36 H new ATOM 0 HG22 THR A 25 -9.700 4.993 -0.235 1.00 0.36 H new ATOM 0 HG23 THR A 25 -10.770 5.969 -1.269 1.00 0.36 H new ATOM 383 N ALA A 26 -8.222 2.458 -1.638 1.00 0.12 N ATOM 384 CA ALA A 26 -6.852 2.288 -1.084 1.00 0.12 C ATOM 385 C ALA A 26 -5.827 2.653 -2.153 1.00 0.13 C ATOM 386 O ALA A 26 -4.811 3.261 -1.877 1.00 0.18 O ATOM 387 CB ALA A 26 -6.670 0.831 -0.665 1.00 0.12 C ATOM 0 H ALA A 26 -8.791 1.611 -1.646 1.00 0.12 H new ATOM 0 HA ALA A 26 -6.712 2.938 -0.220 1.00 0.12 H new ATOM 0 HB1 ALA A 26 -5.669 0.692 -0.257 1.00 0.12 H new ATOM 0 HB2 ALA A 26 -7.410 0.575 0.093 1.00 0.12 H new ATOM 0 HB3 ALA A 26 -6.801 0.184 -1.532 1.00 0.12 H new ATOM 393 N GLU A 27 -6.076 2.273 -3.363 1.00 0.13 N ATOM 394 CA GLU A 27 -5.088 2.598 -4.425 1.00 0.17 C ATOM 395 C GLU A 27 -4.888 4.112 -4.475 1.00 0.18 C ATOM 396 O GLU A 27 -3.786 4.598 -4.625 1.00 0.27 O ATOM 397 CB GLU A 27 -5.615 2.114 -5.775 1.00 0.21 C ATOM 398 CG GLU A 27 -5.603 0.586 -5.808 1.00 0.30 C ATOM 399 CD GLU A 27 -6.130 0.101 -7.159 1.00 0.31 C ATOM 400 OE1 GLU A 27 -6.369 0.938 -8.014 1.00 1.06 O ATOM 401 OE2 GLU A 27 -6.288 -1.098 -7.315 1.00 1.03 O ATOM 0 H GLU A 27 -6.904 1.760 -3.666 1.00 0.13 H new ATOM 0 HA GLU A 27 -4.140 2.107 -4.207 1.00 0.17 H new ATOM 0 HB2 GLU A 27 -6.628 2.484 -5.936 1.00 0.21 H new ATOM 0 HB3 GLU A 27 -4.999 2.511 -6.582 1.00 0.21 H new ATOM 0 HG2 GLU A 27 -4.590 0.216 -5.647 1.00 0.30 H new ATOM 0 HG3 GLU A 27 -6.220 0.189 -5.001 1.00 0.30 H new ATOM 408 N LYS A 28 -5.948 4.862 -4.350 1.00 0.17 N ATOM 409 CA LYS A 28 -5.824 6.345 -4.390 1.00 0.21 C ATOM 410 C LYS A 28 -5.117 6.843 -3.124 1.00 0.19 C ATOM 411 O LYS A 28 -4.276 7.719 -3.170 1.00 0.23 O ATOM 412 CB LYS A 28 -7.225 6.953 -4.438 1.00 0.28 C ATOM 413 CG LYS A 28 -7.957 6.463 -5.687 1.00 1.25 C ATOM 414 CD LYS A 28 -9.357 7.078 -5.725 1.00 1.32 C ATOM 415 CE LYS A 28 -10.129 6.527 -6.925 1.00 1.98 C ATOM 416 NZ LYS A 28 -9.263 6.561 -8.137 1.00 2.67 N ATOM 0 H LYS A 28 -6.897 4.510 -4.222 1.00 0.17 H new ATOM 0 HA LYS A 28 -5.248 6.637 -5.268 1.00 0.21 H new ATOM 0 HB2 LYS A 28 -7.784 6.674 -3.545 1.00 0.28 H new ATOM 0 HB3 LYS A 28 -7.160 8.041 -4.446 1.00 0.28 H new ATOM 0 HG2 LYS A 28 -7.400 6.742 -6.582 1.00 1.25 H new ATOM 0 HG3 LYS A 28 -8.025 5.375 -5.680 1.00 1.25 H new ATOM 0 HD2 LYS A 28 -9.890 6.851 -4.802 1.00 1.32 H new ATOM 0 HD3 LYS A 28 -9.286 8.164 -5.793 1.00 1.32 H new ATOM 0 HE2 LYS A 28 -10.451 5.505 -6.725 1.00 1.98 H new ATOM 0 HE3 LYS A 28 -11.030 7.118 -7.093 1.00 1.98 H new ATOM 0 HZ1 LYS A 28 -9.857 6.518 -8.989 1.00 2.67 H new ATOM 0 HZ2 LYS A 28 -8.711 7.442 -8.144 1.00 2.67 H new ATOM 0 HZ3 LYS A 28 -8.616 5.747 -8.124 1.00 2.67 H new ATOM 430 N VAL A 29 -5.483 6.307 -1.989 1.00 0.18 N ATOM 431 CA VAL A 29 -4.872 6.761 -0.706 1.00 0.18 C ATOM 432 C VAL A 29 -3.409 6.321 -0.607 1.00 0.15 C ATOM 433 O VAL A 29 -2.530 7.119 -0.345 1.00 0.18 O ATOM 434 CB VAL A 29 -5.668 6.155 0.459 1.00 0.18 C ATOM 435 CG1 VAL A 29 -4.936 6.396 1.783 1.00 0.20 C ATOM 436 CG2 VAL A 29 -7.053 6.803 0.518 1.00 0.23 C ATOM 0 H VAL A 29 -6.183 5.571 -1.896 1.00 0.18 H new ATOM 0 HA VAL A 29 -4.903 7.850 -0.665 1.00 0.18 H new ATOM 0 HB VAL A 29 -5.768 5.081 0.300 1.00 0.18 H new ATOM 0 HG11 VAL A 29 -5.511 5.962 2.601 1.00 0.20 H new ATOM 0 HG12 VAL A 29 -3.951 5.930 1.744 1.00 0.20 H new ATOM 0 HG13 VAL A 29 -4.824 7.468 1.947 1.00 0.20 H new ATOM 0 HG21 VAL A 29 -7.620 6.375 1.344 1.00 0.23 H new ATOM 0 HG22 VAL A 29 -6.946 7.877 0.670 1.00 0.23 H new ATOM 0 HG23 VAL A 29 -7.581 6.620 -0.418 1.00 0.23 H new ATOM 446 N PHE A 30 -3.135 5.061 -0.790 1.00 0.10 N ATOM 447 CA PHE A 30 -1.725 4.598 -0.674 1.00 0.09 C ATOM 448 C PHE A 30 -0.858 5.264 -1.745 1.00 0.10 C ATOM 449 O PHE A 30 0.270 5.638 -1.491 1.00 0.15 O ATOM 450 CB PHE A 30 -1.635 3.069 -0.812 1.00 0.10 C ATOM 451 CG PHE A 30 -2.082 2.379 0.473 1.00 0.09 C ATOM 452 CD1 PHE A 30 -1.475 2.685 1.709 1.00 0.09 C ATOM 453 CD2 PHE A 30 -3.105 1.421 0.428 1.00 0.10 C ATOM 454 CE1 PHE A 30 -1.896 2.035 2.876 1.00 0.10 C ATOM 455 CE2 PHE A 30 -3.518 0.774 1.600 1.00 0.10 C ATOM 456 CZ PHE A 30 -2.914 1.082 2.821 1.00 0.10 C ATOM 0 H PHE A 30 -3.819 4.337 -1.013 1.00 0.10 H new ATOM 0 HA PHE A 30 -1.358 4.880 0.313 1.00 0.09 H new ATOM 0 HB2 PHE A 30 -2.258 2.738 -1.643 1.00 0.10 H new ATOM 0 HB3 PHE A 30 -0.610 2.781 -1.047 1.00 0.10 H new ATOM 0 HD1 PHE A 30 -0.686 3.421 1.755 1.00 0.09 H new ATOM 0 HD2 PHE A 30 -3.576 1.181 -0.514 1.00 0.10 H new ATOM 0 HE1 PHE A 30 -1.431 2.272 3.822 1.00 0.10 H new ATOM 0 HE2 PHE A 30 -4.305 0.036 1.559 1.00 0.10 H new ATOM 0 HZ PHE A 30 -3.235 0.582 3.723 1.00 0.10 H new ATOM 466 N LYS A 31 -1.360 5.422 -2.938 1.00 0.10 N ATOM 467 CA LYS A 31 -0.536 6.069 -3.997 1.00 0.12 C ATOM 468 C LYS A 31 -0.168 7.488 -3.565 1.00 0.13 C ATOM 469 O LYS A 31 0.963 7.912 -3.699 1.00 0.16 O ATOM 470 CB LYS A 31 -1.319 6.119 -5.310 1.00 0.13 C ATOM 471 CG LYS A 31 -0.457 6.787 -6.387 1.00 0.21 C ATOM 472 CD LYS A 31 -1.082 6.565 -7.767 1.00 0.67 C ATOM 473 CE LYS A 31 -2.484 7.177 -7.809 1.00 1.32 C ATOM 474 NZ LYS A 31 -2.924 7.311 -9.227 1.00 2.07 N ATOM 0 H LYS A 31 -2.296 5.134 -3.224 1.00 0.10 H new ATOM 0 HA LYS A 31 0.374 5.487 -4.146 1.00 0.12 H new ATOM 0 HB2 LYS A 31 -1.595 5.111 -5.621 1.00 0.13 H new ATOM 0 HB3 LYS A 31 -2.246 6.675 -5.173 1.00 0.13 H new ATOM 0 HG2 LYS A 31 -0.370 7.855 -6.185 1.00 0.21 H new ATOM 0 HG3 LYS A 31 0.552 6.375 -6.365 1.00 0.21 H new ATOM 0 HD2 LYS A 31 -0.456 7.016 -8.536 1.00 0.67 H new ATOM 0 HD3 LYS A 31 -1.135 5.498 -7.984 1.00 0.67 H new ATOM 0 HE2 LYS A 31 -3.184 6.549 -7.258 1.00 1.32 H new ATOM 0 HE3 LYS A 31 -2.481 8.153 -7.324 1.00 1.32 H new ATOM 0 HZ1 LYS A 31 -3.877 7.727 -9.257 1.00 2.07 H new ATOM 0 HZ2 LYS A 31 -2.261 7.927 -9.739 1.00 2.07 H new ATOM 0 HZ3 LYS A 31 -2.942 6.373 -9.675 1.00 2.07 H new ATOM 488 N GLN A 32 -1.109 8.228 -3.040 1.00 0.13 N ATOM 489 CA GLN A 32 -0.803 9.612 -2.593 1.00 0.16 C ATOM 490 C GLN A 32 0.148 9.535 -1.402 1.00 0.16 C ATOM 491 O GLN A 32 1.128 10.248 -1.322 1.00 0.19 O ATOM 492 CB GLN A 32 -2.106 10.302 -2.170 1.00 0.19 C ATOM 493 CG GLN A 32 -1.820 11.734 -1.709 1.00 0.28 C ATOM 494 CD GLN A 32 -3.133 12.401 -1.292 1.00 1.02 C ATOM 495 OE1 GLN A 32 -3.472 12.422 -0.126 1.00 1.84 O ATOM 496 NE2 GLN A 32 -3.893 12.948 -2.201 1.00 1.77 N ATOM 0 H GLN A 32 -2.075 7.931 -2.903 1.00 0.13 H new ATOM 0 HA GLN A 32 -0.341 10.180 -3.400 1.00 0.16 H new ATOM 0 HB2 GLN A 32 -2.807 10.314 -3.004 1.00 0.19 H new ATOM 0 HB3 GLN A 32 -2.579 9.740 -1.364 1.00 0.19 H new ATOM 0 HG2 GLN A 32 -1.121 11.727 -0.873 1.00 0.28 H new ATOM 0 HG3 GLN A 32 -1.350 12.300 -2.513 1.00 0.28 H new ATOM 0 HE21 GLN A 32 -3.609 12.931 -3.181 1.00 1.77 H new ATOM 0 HE22 GLN A 32 -4.771 13.393 -1.932 1.00 1.77 H new ATOM 505 N TYR A 33 -0.139 8.661 -0.478 1.00 0.14 N ATOM 506 CA TYR A 33 0.739 8.512 0.710 1.00 0.15 C ATOM 507 C TYR A 33 2.143 8.119 0.253 1.00 0.16 C ATOM 508 O TYR A 33 3.127 8.705 0.659 1.00 0.19 O ATOM 509 CB TYR A 33 0.166 7.429 1.626 1.00 0.17 C ATOM 510 CG TYR A 33 1.046 7.269 2.840 1.00 0.19 C ATOM 511 CD1 TYR A 33 0.801 8.034 3.986 1.00 0.21 C ATOM 512 CD2 TYR A 33 2.106 6.355 2.820 1.00 0.22 C ATOM 513 CE1 TYR A 33 1.615 7.885 5.113 1.00 0.24 C ATOM 514 CE2 TYR A 33 2.921 6.206 3.948 1.00 0.25 C ATOM 515 CZ TYR A 33 2.675 6.970 5.095 1.00 0.26 C ATOM 516 OH TYR A 33 3.479 6.824 6.207 1.00 0.30 O ATOM 0 H TYR A 33 -0.949 8.041 -0.497 1.00 0.14 H new ATOM 0 HA TYR A 33 0.790 9.454 1.255 1.00 0.15 H new ATOM 0 HB2 TYR A 33 -0.846 7.696 1.931 1.00 0.17 H new ATOM 0 HB3 TYR A 33 0.097 6.484 1.088 1.00 0.17 H new ATOM 0 HD1 TYR A 33 -0.017 8.739 4.000 1.00 0.21 H new ATOM 0 HD2 TYR A 33 2.295 5.765 1.935 1.00 0.22 H new ATOM 0 HE1 TYR A 33 1.426 8.476 5.997 1.00 0.24 H new ATOM 0 HE2 TYR A 33 3.740 5.502 3.934 1.00 0.25 H new ATOM 0 HH TYR A 33 4.166 6.148 6.028 1.00 0.30 H new ATOM 526 N ALA A 34 2.244 7.132 -0.598 1.00 0.15 N ATOM 527 CA ALA A 34 3.585 6.709 -1.090 1.00 0.18 C ATOM 528 C ALA A 34 4.215 7.853 -1.884 1.00 0.20 C ATOM 529 O ALA A 34 5.383 8.152 -1.736 1.00 0.25 O ATOM 530 CB ALA A 34 3.437 5.474 -1.982 1.00 0.20 C ATOM 0 H ALA A 34 1.457 6.602 -0.972 1.00 0.15 H new ATOM 0 HA ALA A 34 4.226 6.462 -0.244 1.00 0.18 H new ATOM 0 HB1 ALA A 34 4.419 5.165 -2.342 1.00 0.20 H new ATOM 0 HB2 ALA A 34 2.989 4.663 -1.409 1.00 0.20 H new ATOM 0 HB3 ALA A 34 2.798 5.714 -2.832 1.00 0.20 H new ATOM 536 N ASN A 35 3.452 8.500 -2.722 1.00 0.20 N ATOM 537 CA ASN A 35 4.017 9.625 -3.513 1.00 0.25 C ATOM 538 C ASN A 35 4.523 10.689 -2.543 1.00 0.26 C ATOM 539 O ASN A 35 5.582 11.260 -2.725 1.00 0.33 O ATOM 540 CB ASN A 35 2.933 10.217 -4.415 1.00 0.29 C ATOM 541 CG ASN A 35 3.518 11.372 -5.226 1.00 0.48 C ATOM 542 OD1 ASN A 35 3.239 12.523 -4.958 1.00 1.11 O ATOM 543 ND2 ASN A 35 4.325 11.112 -6.219 1.00 1.23 N ATOM 0 H ASN A 35 2.467 8.298 -2.891 1.00 0.20 H new ATOM 0 HA ASN A 35 4.836 9.270 -4.138 1.00 0.25 H new ATOM 0 HB2 ASN A 35 2.543 9.450 -5.084 1.00 0.29 H new ATOM 0 HB3 ASN A 35 2.096 10.569 -3.812 1.00 0.29 H new ATOM 0 HD21 ASN A 35 4.720 11.875 -6.768 1.00 1.23 H new ATOM 0 HD22 ASN A 35 4.560 10.146 -6.445 1.00 1.23 H new ATOM 550 N ASP A 36 3.778 10.953 -1.505 1.00 0.26 N ATOM 551 CA ASP A 36 4.215 11.969 -0.511 1.00 0.30 C ATOM 552 C ASP A 36 5.534 11.519 0.113 1.00 0.32 C ATOM 553 O ASP A 36 6.292 12.316 0.632 1.00 0.45 O ATOM 554 CB ASP A 36 3.153 12.099 0.584 1.00 0.38 C ATOM 555 CG ASP A 36 1.908 12.781 0.014 1.00 0.58 C ATOM 556 OD1 ASP A 36 2.057 13.565 -0.909 1.00 1.19 O ATOM 557 OD2 ASP A 36 0.828 12.511 0.513 1.00 1.29 O ATOM 0 H ASP A 36 2.883 10.507 -1.303 1.00 0.26 H new ATOM 0 HA ASP A 36 4.349 12.933 -1.002 1.00 0.30 H new ATOM 0 HB2 ASP A 36 2.895 11.114 0.973 1.00 0.38 H new ATOM 0 HB3 ASP A 36 3.547 12.678 1.419 1.00 0.38 H new ATOM 562 N ASN A 37 5.814 10.242 0.070 1.00 0.33 N ATOM 563 CA ASN A 37 7.082 9.722 0.659 1.00 0.40 C ATOM 564 C ASN A 37 8.137 9.573 -0.438 1.00 0.42 C ATOM 565 O ASN A 37 9.196 9.021 -0.214 1.00 0.59 O ATOM 566 CB ASN A 37 6.820 8.352 1.290 1.00 0.43 C ATOM 567 CG ASN A 37 5.975 8.521 2.551 1.00 0.48 C ATOM 568 OD1 ASN A 37 6.052 9.535 3.217 1.00 0.64 O ATOM 569 ND2 ASN A 37 5.166 7.563 2.915 1.00 0.59 N ATOM 0 H ASN A 37 5.214 9.533 -0.351 1.00 0.33 H new ATOM 0 HA ASN A 37 7.441 10.419 1.417 1.00 0.40 H new ATOM 0 HB2 ASN A 37 6.305 7.706 0.579 1.00 0.43 H new ATOM 0 HB3 ASN A 37 7.765 7.867 1.536 1.00 0.43 H new ATOM 0 HD21 ASN A 37 4.600 7.666 3.757 1.00 0.59 H new ATOM 0 HD22 ASN A 37 5.100 6.712 2.357 1.00 0.59 H new ATOM 576 N GLY A 38 7.875 10.071 -1.618 1.00 0.32 N ATOM 577 CA GLY A 38 8.881 9.960 -2.711 1.00 0.38 C ATOM 578 C GLY A 38 9.126 8.488 -3.043 1.00 0.39 C ATOM 579 O GLY A 38 10.222 8.103 -3.397 1.00 0.72 O ATOM 0 H GLY A 38 7.010 10.548 -1.870 1.00 0.32 H new ATOM 0 HA2 GLY A 38 8.528 10.488 -3.597 1.00 0.38 H new ATOM 0 HA3 GLY A 38 9.815 10.434 -2.408 1.00 0.38 H new ATOM 583 N VAL A 39 8.113 7.660 -2.931 1.00 0.24 N ATOM 584 CA VAL A 39 8.274 6.201 -3.235 1.00 0.22 C ATOM 585 C VAL A 39 7.447 5.823 -4.465 1.00 0.25 C ATOM 586 O VAL A 39 6.266 6.098 -4.547 1.00 0.40 O ATOM 587 CB VAL A 39 7.802 5.374 -2.040 1.00 0.23 C ATOM 588 CG1 VAL A 39 7.942 3.886 -2.364 1.00 0.26 C ATOM 589 CG2 VAL A 39 8.667 5.707 -0.824 1.00 0.32 C ATOM 0 H VAL A 39 7.175 7.935 -2.640 1.00 0.24 H new ATOM 0 HA VAL A 39 9.326 5.998 -3.434 1.00 0.22 H new ATOM 0 HB VAL A 39 6.759 5.605 -1.825 1.00 0.23 H new ATOM 0 HG11 VAL A 39 7.606 3.295 -1.512 1.00 0.26 H new ATOM 0 HG12 VAL A 39 7.334 3.645 -3.236 1.00 0.26 H new ATOM 0 HG13 VAL A 39 8.986 3.656 -2.575 1.00 0.26 H new ATOM 0 HG21 VAL A 39 8.334 5.119 0.031 1.00 0.32 H new ATOM 0 HG22 VAL A 39 9.708 5.471 -1.043 1.00 0.32 H new ATOM 0 HG23 VAL A 39 8.576 6.768 -0.592 1.00 0.32 H new ATOM 599 N ASP A 40 8.066 5.155 -5.401 1.00 0.27 N ATOM 600 CA ASP A 40 7.349 4.694 -6.631 1.00 0.29 C ATOM 601 C ASP A 40 7.266 3.168 -6.571 1.00 0.26 C ATOM 602 O ASP A 40 6.404 2.611 -5.931 1.00 0.36 O ATOM 603 CB ASP A 40 8.123 5.127 -7.878 1.00 0.39 C ATOM 604 CG ASP A 40 8.125 6.654 -7.973 1.00 0.66 C ATOM 605 OD1 ASP A 40 7.065 7.239 -7.822 1.00 1.21 O ATOM 606 OD2 ASP A 40 9.187 7.214 -8.192 1.00 1.33 O ATOM 0 H ASP A 40 9.054 4.904 -5.367 1.00 0.27 H new ATOM 0 HA ASP A 40 6.351 5.130 -6.681 1.00 0.29 H new ATOM 0 HB2 ASP A 40 9.146 4.754 -7.832 1.00 0.39 H new ATOM 0 HB3 ASP A 40 7.667 4.697 -8.770 1.00 0.39 H new ATOM 611 N GLY A 41 8.192 2.496 -7.195 1.00 0.20 N ATOM 612 CA GLY A 41 8.233 1.011 -7.144 1.00 0.22 C ATOM 613 C GLY A 41 7.071 0.383 -7.901 1.00 0.18 C ATOM 614 O GLY A 41 6.079 1.019 -8.198 1.00 0.26 O ATOM 0 H GLY A 41 8.935 2.923 -7.748 1.00 0.20 H new ATOM 0 HA2 GLY A 41 9.174 0.659 -7.567 1.00 0.22 H new ATOM 0 HA3 GLY A 41 8.209 0.683 -6.105 1.00 0.22 H new ATOM 618 N GLU A 42 7.186 -0.884 -8.181 1.00 0.13 N ATOM 619 CA GLU A 42 6.089 -1.595 -8.881 1.00 0.15 C ATOM 620 C GLU A 42 4.982 -1.827 -7.860 1.00 0.14 C ATOM 621 O GLU A 42 5.250 -2.163 -6.725 1.00 0.18 O ATOM 622 CB GLU A 42 6.599 -2.938 -9.405 1.00 0.21 C ATOM 623 CG GLU A 42 7.586 -2.702 -10.553 1.00 0.31 C ATOM 624 CD GLU A 42 8.921 -2.206 -9.993 1.00 1.28 C ATOM 625 OE1 GLU A 42 9.089 -2.246 -8.785 1.00 1.98 O ATOM 626 OE2 GLU A 42 9.754 -1.790 -10.781 1.00 2.07 O ATOM 0 H GLU A 42 7.998 -1.458 -7.953 1.00 0.13 H new ATOM 0 HA GLU A 42 5.722 -1.012 -9.726 1.00 0.15 H new ATOM 0 HB2 GLU A 42 7.086 -3.492 -8.602 1.00 0.21 H new ATOM 0 HB3 GLU A 42 5.763 -3.546 -9.750 1.00 0.21 H new ATOM 0 HG2 GLU A 42 7.736 -3.626 -11.112 1.00 0.31 H new ATOM 0 HG3 GLU A 42 7.179 -1.970 -11.250 1.00 0.31 H new ATOM 633 N TRP A 43 3.747 -1.629 -8.231 1.00 0.13 N ATOM 634 CA TRP A 43 2.630 -1.813 -7.258 1.00 0.11 C ATOM 635 C TRP A 43 1.955 -3.169 -7.456 1.00 0.11 C ATOM 636 O TRP A 43 1.662 -3.579 -8.561 1.00 0.13 O ATOM 637 CB TRP A 43 1.608 -0.696 -7.473 1.00 0.12 C ATOM 638 CG TRP A 43 2.154 0.581 -6.920 1.00 0.12 C ATOM 639 CD1 TRP A 43 3.016 1.405 -7.558 1.00 0.13 C ATOM 640 CD2 TRP A 43 1.891 1.184 -5.626 1.00 0.12 C ATOM 641 NE1 TRP A 43 3.297 2.482 -6.733 1.00 0.13 N ATOM 642 CE2 TRP A 43 2.621 2.390 -5.530 1.00 0.12 C ATOM 643 CE3 TRP A 43 1.093 0.802 -4.538 1.00 0.11 C ATOM 644 CZ2 TRP A 43 2.558 3.191 -4.387 1.00 0.12 C ATOM 645 CZ3 TRP A 43 1.024 1.600 -3.388 1.00 0.11 C ATOM 646 CH2 TRP A 43 1.754 2.792 -3.313 1.00 0.12 C ATOM 0 H TRP A 43 3.461 -1.347 -9.169 1.00 0.13 H new ATOM 0 HA TRP A 43 3.028 -1.776 -6.244 1.00 0.11 H new ATOM 0 HB2 TRP A 43 1.392 -0.584 -8.535 1.00 0.12 H new ATOM 0 HB3 TRP A 43 0.668 -0.947 -6.982 1.00 0.12 H new ATOM 0 HD1 TRP A 43 3.419 1.249 -8.548 1.00 0.13 H new ATOM 0 HE1 TRP A 43 3.924 3.247 -6.982 1.00 0.13 H new ATOM 0 HE3 TRP A 43 0.526 -0.116 -4.587 1.00 0.11 H new ATOM 0 HZ2 TRP A 43 3.124 4.109 -4.333 1.00 0.12 H new ATOM 0 HZ3 TRP A 43 0.406 1.294 -2.557 1.00 0.11 H new ATOM 0 HH2 TRP A 43 1.697 3.405 -2.425 1.00 0.12 H new ATOM 657 N THR A 44 1.694 -3.858 -6.375 1.00 0.10 N ATOM 658 CA THR A 44 1.018 -5.189 -6.453 1.00 0.10 C ATOM 659 C THR A 44 -0.045 -5.248 -5.353 1.00 0.11 C ATOM 660 O THR A 44 0.084 -4.607 -4.329 1.00 0.22 O ATOM 661 CB THR A 44 2.047 -6.302 -6.239 1.00 0.12 C ATOM 662 OG1 THR A 44 2.477 -6.293 -4.886 1.00 0.22 O ATOM 663 CG2 THR A 44 3.247 -6.074 -7.160 1.00 0.22 C ATOM 0 H THR A 44 1.923 -3.551 -5.430 1.00 0.10 H new ATOM 0 HA THR A 44 0.556 -5.323 -7.431 1.00 0.10 H new ATOM 0 HB THR A 44 1.594 -7.266 -6.470 1.00 0.12 H new ATOM 0 HG1 THR A 44 2.785 -5.394 -4.647 1.00 0.22 H new ATOM 0 HG21 THR A 44 3.979 -6.867 -7.007 1.00 0.22 H new ATOM 0 HG22 THR A 44 2.915 -6.082 -8.198 1.00 0.22 H new ATOM 0 HG23 THR A 44 3.703 -5.110 -6.932 1.00 0.22 H new ATOM 671 N TYR A 45 -1.109 -5.988 -5.562 1.00 0.09 N ATOM 672 CA TYR A 45 -2.199 -6.058 -4.533 1.00 0.09 C ATOM 673 C TYR A 45 -2.662 -7.506 -4.335 1.00 0.10 C ATOM 674 O TYR A 45 -2.832 -8.253 -5.278 1.00 0.10 O ATOM 675 CB TYR A 45 -3.377 -5.200 -5.011 1.00 0.10 C ATOM 676 CG TYR A 45 -4.588 -5.431 -4.131 1.00 0.10 C ATOM 677 CD1 TYR A 45 -4.610 -4.927 -2.826 1.00 0.10 C ATOM 678 CD2 TYR A 45 -5.687 -6.149 -4.623 1.00 0.10 C ATOM 679 CE1 TYR A 45 -5.728 -5.138 -2.012 1.00 0.11 C ATOM 680 CE2 TYR A 45 -6.806 -6.359 -3.808 1.00 0.11 C ATOM 681 CZ TYR A 45 -6.827 -5.853 -2.503 1.00 0.11 C ATOM 682 OH TYR A 45 -7.931 -6.059 -1.702 1.00 0.12 O ATOM 0 H TYR A 45 -1.271 -6.547 -6.400 1.00 0.09 H new ATOM 0 HA TYR A 45 -1.822 -5.687 -3.580 1.00 0.09 H new ATOM 0 HB2 TYR A 45 -3.100 -4.146 -4.990 1.00 0.10 H new ATOM 0 HB3 TYR A 45 -3.618 -5.446 -6.045 1.00 0.10 H new ATOM 0 HD1 TYR A 45 -3.763 -4.375 -2.447 1.00 0.10 H new ATOM 0 HD2 TYR A 45 -5.671 -6.540 -5.630 1.00 0.10 H new ATOM 0 HE1 TYR A 45 -5.743 -4.749 -1.005 1.00 0.11 H new ATOM 0 HE2 TYR A 45 -7.653 -6.912 -4.186 1.00 0.11 H new ATOM 0 HH TYR A 45 -8.603 -6.572 -2.197 1.00 0.12 H new ATOM 692 N ASP A 46 -2.877 -7.891 -3.099 1.00 0.10 N ATOM 693 CA ASP A 46 -3.346 -9.281 -2.791 1.00 0.12 C ATOM 694 C ASP A 46 -4.773 -9.213 -2.234 1.00 0.13 C ATOM 695 O ASP A 46 -4.999 -8.751 -1.133 1.00 0.19 O ATOM 696 CB ASP A 46 -2.422 -9.899 -1.740 1.00 0.13 C ATOM 697 CG ASP A 46 -2.885 -11.323 -1.424 1.00 0.17 C ATOM 698 OD1 ASP A 46 -3.968 -11.681 -1.856 1.00 0.24 O ATOM 699 OD2 ASP A 46 -2.148 -12.029 -0.756 1.00 0.21 O ATOM 0 H ASP A 46 -2.746 -7.295 -2.282 1.00 0.10 H new ATOM 0 HA ASP A 46 -3.331 -9.889 -3.696 1.00 0.12 H new ATOM 0 HB2 ASP A 46 -1.395 -9.912 -2.106 1.00 0.13 H new ATOM 0 HB3 ASP A 46 -2.429 -9.294 -0.834 1.00 0.13 H new ATOM 704 N ASP A 47 -5.737 -9.671 -2.987 1.00 0.17 N ATOM 705 CA ASP A 47 -7.156 -9.642 -2.524 1.00 0.20 C ATOM 706 C ASP A 47 -7.351 -10.588 -1.335 1.00 0.22 C ATOM 707 O ASP A 47 -8.155 -10.343 -0.457 1.00 0.31 O ATOM 708 CB ASP A 47 -8.063 -10.080 -3.677 1.00 0.26 C ATOM 709 CG ASP A 47 -9.533 -9.957 -3.266 1.00 0.43 C ATOM 710 OD1 ASP A 47 -9.816 -10.107 -2.091 1.00 1.14 O ATOM 711 OD2 ASP A 47 -10.352 -9.721 -4.139 1.00 1.16 O ATOM 0 H ASP A 47 -5.600 -10.069 -3.916 1.00 0.17 H new ATOM 0 HA ASP A 47 -7.409 -8.630 -2.209 1.00 0.20 H new ATOM 0 HB2 ASP A 47 -7.870 -9.464 -4.556 1.00 0.26 H new ATOM 0 HB3 ASP A 47 -7.840 -11.110 -3.954 1.00 0.26 H new ATOM 716 N ALA A 48 -6.626 -11.670 -1.299 1.00 0.21 N ATOM 717 CA ALA A 48 -6.777 -12.635 -0.173 1.00 0.23 C ATOM 718 C ALA A 48 -6.362 -11.980 1.148 1.00 0.22 C ATOM 719 O ALA A 48 -6.979 -12.191 2.173 1.00 0.30 O ATOM 720 CB ALA A 48 -5.895 -13.859 -0.435 1.00 0.29 C ATOM 0 H ALA A 48 -5.934 -11.929 -2.002 1.00 0.21 H new ATOM 0 HA ALA A 48 -7.821 -12.939 -0.102 1.00 0.23 H new ATOM 0 HB1 ALA A 48 -6.002 -14.567 0.386 1.00 0.29 H new ATOM 0 HB2 ALA A 48 -6.200 -14.335 -1.367 1.00 0.29 H new ATOM 0 HB3 ALA A 48 -4.853 -13.547 -0.511 1.00 0.29 H new ATOM 726 N THR A 49 -5.312 -11.198 1.132 1.00 0.19 N ATOM 727 CA THR A 49 -4.836 -10.534 2.389 1.00 0.21 C ATOM 728 C THR A 49 -5.165 -9.039 2.365 1.00 0.18 C ATOM 729 O THR A 49 -4.849 -8.319 3.292 1.00 0.20 O ATOM 730 CB THR A 49 -3.318 -10.703 2.497 1.00 0.26 C ATOM 731 OG1 THR A 49 -2.696 -10.105 1.369 1.00 0.38 O ATOM 732 CG2 THR A 49 -2.969 -12.191 2.549 1.00 0.42 C ATOM 0 H THR A 49 -4.760 -10.989 0.300 1.00 0.19 H new ATOM 0 HA THR A 49 -5.335 -10.994 3.242 1.00 0.21 H new ATOM 0 HB THR A 49 -2.962 -10.220 3.407 1.00 0.26 H new ATOM 0 HG1 THR A 49 -1.724 -10.211 1.437 1.00 0.38 H new ATOM 0 HG21 THR A 49 -1.888 -12.309 2.626 1.00 0.42 H new ATOM 0 HG22 THR A 49 -3.446 -12.647 3.417 1.00 0.42 H new ATOM 0 HG23 THR A 49 -3.324 -12.680 1.642 1.00 0.42 H new ATOM 740 N LYS A 50 -5.779 -8.553 1.318 1.00 0.15 N ATOM 741 CA LYS A 50 -6.096 -7.094 1.266 1.00 0.14 C ATOM 742 C LYS A 50 -4.836 -6.307 1.614 1.00 0.13 C ATOM 743 O LYS A 50 -4.877 -5.341 2.350 1.00 0.16 O ATOM 744 CB LYS A 50 -7.201 -6.749 2.262 1.00 0.18 C ATOM 745 CG LYS A 50 -8.524 -7.340 1.782 1.00 0.29 C ATOM 746 CD LYS A 50 -9.625 -6.990 2.782 1.00 0.81 C ATOM 747 CE LYS A 50 -10.958 -7.555 2.289 1.00 1.46 C ATOM 748 NZ LYS A 50 -11.460 -6.710 1.168 1.00 2.16 N ATOM 0 H LYS A 50 -6.072 -9.095 0.505 1.00 0.15 H new ATOM 0 HA LYS A 50 -6.440 -6.837 0.264 1.00 0.14 H new ATOM 0 HB2 LYS A 50 -6.952 -7.142 3.248 1.00 0.18 H new ATOM 0 HB3 LYS A 50 -7.289 -5.667 2.363 1.00 0.18 H new ATOM 0 HG2 LYS A 50 -8.774 -6.948 0.796 1.00 0.29 H new ATOM 0 HG3 LYS A 50 -8.438 -8.422 1.683 1.00 0.29 H new ATOM 0 HD2 LYS A 50 -9.384 -7.400 3.763 1.00 0.81 H new ATOM 0 HD3 LYS A 50 -9.696 -5.908 2.897 1.00 0.81 H new ATOM 0 HE2 LYS A 50 -10.830 -8.585 1.956 1.00 1.46 H new ATOM 0 HE3 LYS A 50 -11.684 -7.571 3.102 1.00 1.46 H new ATOM 0 HZ1 LYS A 50 -12.454 -6.946 0.974 1.00 2.16 H new ATOM 0 HZ2 LYS A 50 -11.387 -5.706 1.430 1.00 2.16 H new ATOM 0 HZ3 LYS A 50 -10.889 -6.888 0.317 1.00 2.16 H new ATOM 762 N THR A 51 -3.717 -6.741 1.104 1.00 0.11 N ATOM 763 CA THR A 51 -2.421 -6.061 1.410 1.00 0.11 C ATOM 764 C THR A 51 -1.792 -5.530 0.128 1.00 0.09 C ATOM 765 O THR A 51 -1.645 -6.237 -0.850 1.00 0.09 O ATOM 766 CB THR A 51 -1.469 -7.070 2.059 1.00 0.13 C ATOM 767 OG1 THR A 51 -2.049 -7.560 3.259 1.00 0.28 O ATOM 768 CG2 THR A 51 -0.134 -6.392 2.372 1.00 0.23 C ATOM 0 H THR A 51 -3.642 -7.546 0.482 1.00 0.11 H new ATOM 0 HA THR A 51 -2.604 -5.227 2.088 1.00 0.11 H new ATOM 0 HB THR A 51 -1.297 -7.899 1.373 1.00 0.13 H new ATOM 0 HG1 THR A 51 -2.948 -7.902 3.072 1.00 0.28 H new ATOM 0 HG21 THR A 51 0.541 -7.113 2.834 1.00 0.23 H new ATOM 0 HG22 THR A 51 0.310 -6.019 1.449 1.00 0.23 H new ATOM 0 HG23 THR A 51 -0.300 -5.560 3.057 1.00 0.23 H new ATOM 776 N PHE A 52 -1.392 -4.289 0.142 1.00 0.07 N ATOM 777 CA PHE A 52 -0.733 -3.687 -1.051 1.00 0.07 C ATOM 778 C PHE A 52 0.774 -3.729 -0.809 1.00 0.07 C ATOM 779 O PHE A 52 1.225 -3.458 0.285 1.00 0.09 O ATOM 780 CB PHE A 52 -1.160 -2.220 -1.189 1.00 0.07 C ATOM 781 CG PHE A 52 -2.569 -2.118 -1.722 1.00 0.07 C ATOM 782 CD1 PHE A 52 -2.787 -2.052 -3.104 1.00 0.08 C ATOM 783 CD2 PHE A 52 -3.654 -2.060 -0.839 1.00 0.08 C ATOM 784 CE1 PHE A 52 -4.088 -1.927 -3.603 1.00 0.09 C ATOM 785 CE2 PHE A 52 -4.956 -1.942 -1.338 1.00 0.09 C ATOM 786 CZ PHE A 52 -5.173 -1.873 -2.720 1.00 0.09 C ATOM 0 H PHE A 52 -1.495 -3.659 0.938 1.00 0.07 H new ATOM 0 HA PHE A 52 -1.010 -4.232 -1.954 1.00 0.07 H new ATOM 0 HB2 PHE A 52 -1.097 -1.726 -0.220 1.00 0.07 H new ATOM 0 HB3 PHE A 52 -0.475 -1.699 -1.858 1.00 0.07 H new ATOM 0 HD1 PHE A 52 -1.950 -2.098 -3.785 1.00 0.08 H new ATOM 0 HD2 PHE A 52 -3.486 -2.106 0.227 1.00 0.08 H new ATOM 0 HE1 PHE A 52 -4.255 -1.872 -4.669 1.00 0.09 H new ATOM 0 HE2 PHE A 52 -5.794 -1.904 -0.657 1.00 0.09 H new ATOM 0 HZ PHE A 52 -6.178 -1.778 -3.105 1.00 0.09 H new ATOM 796 N THR A 53 1.567 -4.057 -1.798 1.00 0.07 N ATOM 797 CA THR A 53 3.049 -4.101 -1.597 1.00 0.08 C ATOM 798 C THR A 53 3.711 -3.315 -2.724 1.00 0.09 C ATOM 799 O THR A 53 3.404 -3.499 -3.886 1.00 0.13 O ATOM 800 CB THR A 53 3.529 -5.556 -1.635 1.00 0.10 C ATOM 801 OG1 THR A 53 2.874 -6.294 -0.613 1.00 0.14 O ATOM 802 CG2 THR A 53 5.043 -5.603 -1.410 1.00 0.12 C ATOM 0 H THR A 53 1.252 -4.297 -2.738 1.00 0.07 H new ATOM 0 HA THR A 53 3.310 -3.666 -0.632 1.00 0.08 H new ATOM 0 HB THR A 53 3.295 -5.991 -2.607 1.00 0.10 H new ATOM 0 HG1 THR A 53 3.178 -7.225 -0.636 1.00 0.14 H new ATOM 0 HG21 THR A 53 5.383 -6.638 -1.437 1.00 0.12 H new ATOM 0 HG22 THR A 53 5.545 -5.035 -2.194 1.00 0.12 H new ATOM 0 HG23 THR A 53 5.280 -5.169 -0.439 1.00 0.12 H new ATOM 810 N VAL A 54 4.621 -2.444 -2.382 1.00 0.09 N ATOM 811 CA VAL A 54 5.333 -1.629 -3.417 1.00 0.10 C ATOM 812 C VAL A 54 6.838 -1.864 -3.258 1.00 0.11 C ATOM 813 O VAL A 54 7.369 -1.795 -2.167 1.00 0.11 O ATOM 814 CB VAL A 54 4.979 -0.140 -3.224 1.00 0.10 C ATOM 815 CG1 VAL A 54 5.805 0.473 -2.088 1.00 0.12 C ATOM 816 CG2 VAL A 54 5.248 0.631 -4.522 1.00 0.12 C ATOM 0 H VAL A 54 4.907 -2.258 -1.421 1.00 0.09 H new ATOM 0 HA VAL A 54 5.030 -1.921 -4.422 1.00 0.10 H new ATOM 0 HB VAL A 54 3.922 -0.070 -2.966 1.00 0.10 H new ATOM 0 HG11 VAL A 54 5.538 1.523 -1.970 1.00 0.12 H new ATOM 0 HG12 VAL A 54 5.599 -0.060 -1.160 1.00 0.12 H new ATOM 0 HG13 VAL A 54 6.866 0.392 -2.325 1.00 0.12 H new ATOM 0 HG21 VAL A 54 4.996 1.682 -4.380 1.00 0.12 H new ATOM 0 HG22 VAL A 54 6.302 0.543 -4.786 1.00 0.12 H new ATOM 0 HG23 VAL A 54 4.637 0.217 -5.324 1.00 0.12 H new ATOM 826 N THR A 55 7.523 -2.161 -4.336 1.00 0.12 N ATOM 827 CA THR A 55 8.997 -2.426 -4.251 1.00 0.14 C ATOM 828 C THR A 55 9.762 -1.421 -5.110 1.00 0.14 C ATOM 829 O THR A 55 9.487 -1.254 -6.281 1.00 0.18 O ATOM 830 CB THR A 55 9.275 -3.838 -4.773 1.00 0.18 C ATOM 831 OG1 THR A 55 8.568 -4.782 -3.981 1.00 0.29 O ATOM 832 CG2 THR A 55 10.776 -4.128 -4.700 1.00 0.21 C ATOM 0 H THR A 55 7.126 -2.232 -5.273 1.00 0.12 H new ATOM 0 HA THR A 55 9.321 -2.331 -3.215 1.00 0.14 H new ATOM 0 HB THR A 55 8.945 -3.913 -5.809 1.00 0.18 H new ATOM 0 HG1 THR A 55 8.744 -5.686 -4.315 1.00 0.29 H new ATOM 0 HG21 THR A 55 10.971 -5.134 -5.072 1.00 0.21 H new ATOM 0 HG22 THR A 55 11.316 -3.404 -5.310 1.00 0.21 H new ATOM 0 HG23 THR A 55 11.111 -4.053 -3.666 1.00 0.21 H new ATOM 840 N GLU A 56 10.722 -0.747 -4.529 1.00 0.13 N ATOM 841 CA GLU A 56 11.515 0.261 -5.291 1.00 0.15 C ATOM 842 C GLU A 56 12.712 -0.435 -5.949 1.00 0.18 C ATOM 843 O GLU A 56 12.555 -1.574 -6.358 1.00 1.12 O ATOM 844 CB GLU A 56 12.001 1.345 -4.317 1.00 0.18 C ATOM 845 CG GLU A 56 12.367 2.621 -5.083 1.00 0.22 C ATOM 846 CD GLU A 56 12.809 3.699 -4.090 1.00 1.20 C ATOM 847 OE1 GLU A 56 12.656 3.478 -2.900 1.00 1.95 O ATOM 848 OE2 GLU A 56 13.297 4.724 -4.537 1.00 1.84 O ATOM 849 OXT GLU A 56 13.762 0.178 -6.032 1.00 1.10 O ATOM 0 H GLU A 56 10.991 -0.854 -3.551 1.00 0.13 H new ATOM 0 HA GLU A 56 10.902 0.721 -6.066 1.00 0.15 H new ATOM 0 HB2 GLU A 56 11.223 1.562 -3.586 1.00 0.18 H new ATOM 0 HB3 GLU A 56 12.867 0.984 -3.763 1.00 0.18 H new ATOM 0 HG2 GLU A 56 13.167 2.415 -5.794 1.00 0.22 H new ATOM 0 HG3 GLU A 56 11.511 2.971 -5.660 1.00 0.22 H new TER 856 GLU A 56