USER MOD reduce.3.24.130724 H: found=0, std=0, add=419, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 417 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 44 THR OG1 : rot -134:sc= 1.73 USER MOD Set 1.2: A 53 THR OG1 : rot 30:sc= 0.61! USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -163:sc= 1.23 (180deg=0.794) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 4 LYS NZ :NH3+ -179:sc= -0.892 (180deg=-0.909) USER MOD Single : A 8 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 10 LYS NZ :NH3+ -134:sc= -0.204 (180deg=-1.67!) 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 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 -130:sc= 0.213 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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=-0.0086) 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= -0.0634 X(o=-0.063,f=-0.44) USER MOD Single : A 45 TYR OH : rot 180:sc= 0 USER MOD Single : A 49 THR OG1 : rot 180:sc= 0 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 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 -11.376 -10.815 2.176 1.00 54.33 N ATOM 2 CA MET A 1 -12.533 -9.939 2.035 1.00 70.32 C ATOM 3 C MET A 1 -12.138 -8.480 2.237 1.00 42.42 C ATOM 4 O MET A 1 -11.116 -8.183 2.857 1.00 30.31 O ATOM 5 CB MET A 1 -13.620 -10.329 3.038 1.00 23.30 C ATOM 6 CG MET A 1 -13.868 -11.827 3.115 1.00 65.40 C ATOM 7 SD MET A 1 -15.447 -12.232 3.884 1.00 72.24 S ATOM 8 CE MET A 1 -16.526 -12.247 2.456 1.00 41.44 C ATOM 0 H1 MET A 1 -11.591 -11.744 1.761 1.00 54.33 H new ATOM 0 H2 MET A 1 -10.561 -10.396 1.683 1.00 54.33 H new ATOM 0 H3 MET A 1 -11.149 -10.930 3.184 1.00 54.33 H new ATOM 0 HA MET A 1 -12.924 -10.054 1.024 1.00 70.32 H new ATOM 0 HB2 MET A 1 -13.339 -9.965 4.026 1.00 23.30 H new ATOM 0 HB3 MET A 1 -14.550 -9.829 2.766 1.00 23.30 H new ATOM 0 HG2 MET A 1 -13.839 -12.248 2.110 1.00 65.40 H new ATOM 0 HG3 MET A 1 -13.062 -12.296 3.680 1.00 65.40 H new ATOM 0 HE1 MET A 1 -17.542 -12.484 2.770 1.00 41.44 H new ATOM 0 HE2 MET A 1 -16.512 -11.267 1.979 1.00 41.44 H new ATOM 0 HE3 MET A 1 -16.181 -13.000 1.747 1.00 41.44 H new ATOM 18 N THR A 2 -12.954 -7.571 1.712 1.00 61.21 N ATOM 19 CA THR A 2 -12.688 -6.144 1.833 1.00 52.34 C ATOM 20 C THR A 2 -13.645 -5.489 2.822 1.00 42.10 C ATOM 21 O THR A 2 -14.817 -5.858 2.904 1.00 15.54 O ATOM 22 CB THR A 2 -12.807 -5.431 0.473 1.00 50.01 C ATOM 23 OG1 THR A 2 -11.823 -5.941 -0.434 1.00 75.32 O ATOM 24 CG2 THR A 2 -12.630 -3.929 0.631 1.00 4.31 C ATOM 0 H THR A 2 -13.805 -7.799 1.198 1.00 61.21 H new ATOM 0 HA THR A 2 -11.666 -6.044 2.198 1.00 52.34 H new ATOM 0 HB THR A 2 -13.803 -5.622 0.073 1.00 50.01 H new ATOM 0 HG1 THR A 2 -11.906 -5.484 -1.297 1.00 75.32 H new ATOM 0 HG21 THR A 2 -12.718 -3.448 -0.343 1.00 4.31 H new ATOM 0 HG22 THR A 2 -13.399 -3.540 1.299 1.00 4.31 H new ATOM 0 HG23 THR A 2 -11.646 -3.721 1.051 1.00 4.31 H new ATOM 32 N PHE A 3 -13.139 -4.516 3.573 1.00 54.13 N ATOM 33 CA PHE A 3 -13.951 -3.810 4.558 1.00 1.40 C ATOM 34 C PHE A 3 -13.516 -2.352 4.675 1.00 22.51 C ATOM 35 O PHE A 3 -12.494 -1.949 4.118 1.00 13.10 O ATOM 36 CB PHE A 3 -13.847 -4.495 5.921 1.00 14.21 C ATOM 37 CG PHE A 3 -14.624 -5.779 6.007 1.00 72.14 C ATOM 38 CD1 PHE A 3 -13.975 -7.002 5.953 1.00 71.34 C ATOM 39 CD2 PHE A 3 -16.003 -5.761 6.141 1.00 35.14 C ATOM 40 CE1 PHE A 3 -14.686 -8.184 6.033 1.00 73.45 C ATOM 41 CE2 PHE A 3 -16.720 -6.940 6.221 1.00 64.13 C ATOM 42 CZ PHE A 3 -16.061 -8.154 6.166 1.00 4.10 C ATOM 0 H PHE A 3 -12.171 -4.199 3.518 1.00 54.13 H new ATOM 0 HA PHE A 3 -14.988 -3.837 4.224 1.00 1.40 H new ATOM 0 HB2 PHE A 3 -12.798 -4.699 6.137 1.00 14.21 H new ATOM 0 HB3 PHE A 3 -14.204 -3.811 6.691 1.00 14.21 H new ATOM 0 HD1 PHE A 3 -12.901 -7.032 5.847 1.00 71.34 H new ATOM 0 HD2 PHE A 3 -16.523 -4.816 6.183 1.00 35.14 H new ATOM 0 HE1 PHE A 3 -14.168 -9.130 5.992 1.00 73.45 H new ATOM 0 HE2 PHE A 3 -17.794 -6.913 6.326 1.00 64.13 H new ATOM 0 HZ PHE A 3 -16.619 -9.076 6.227 1.00 4.10 H new ATOM 52 N LYS A 4 -14.298 -1.564 5.405 1.00 74.43 N ATOM 53 CA LYS A 4 -13.997 -0.151 5.598 1.00 2.32 C ATOM 54 C LYS A 4 -14.478 0.326 6.965 1.00 40.12 C ATOM 55 O LYS A 4 -15.676 0.490 7.188 1.00 54.21 O ATOM 56 CB LYS A 4 -14.648 0.686 4.495 1.00 53.10 C ATOM 57 CG LYS A 4 -14.751 2.164 4.833 1.00 22.15 C ATOM 58 CD LYS A 4 -15.363 2.956 3.689 1.00 32.13 C ATOM 59 CE LYS A 4 -14.296 3.472 2.736 1.00 32.40 C ATOM 60 NZ LYS A 4 -14.071 2.537 1.597 1.00 0.13 N1+ ATOM 0 H LYS A 4 -15.147 -1.881 5.873 1.00 74.43 H new ATOM 0 HA LYS A 4 -12.915 -0.026 5.549 1.00 2.32 H new ATOM 0 HB2 LYS A 4 -14.073 0.571 3.576 1.00 53.10 H new ATOM 0 HB3 LYS A 4 -15.647 0.297 4.297 1.00 53.10 H new ATOM 0 HG2 LYS A 4 -15.357 2.292 5.730 1.00 22.15 H new ATOM 0 HG3 LYS A 4 -13.760 2.557 5.059 1.00 22.15 H new ATOM 0 HD2 LYS A 4 -16.066 2.326 3.144 1.00 32.13 H new ATOM 0 HD3 LYS A 4 -15.932 3.795 4.089 1.00 32.13 H new ATOM 0 HE2 LYS A 4 -14.593 4.448 2.352 1.00 32.40 H new ATOM 0 HE3 LYS A 4 -13.362 3.614 3.279 1.00 32.40 H new ATOM 0 HZ1 LYS A 4 -13.325 2.916 0.979 1.00 0.13 H new ATOM 0 HZ2 LYS A 4 -13.779 1.608 1.963 1.00 0.13 H new ATOM 0 HZ3 LYS A 4 -14.952 2.434 1.053 1.00 0.13 H new ATOM 74 N ALA A 5 -13.535 0.550 7.874 1.00 1.31 N ATOM 75 CA ALA A 5 -13.862 1.012 9.217 1.00 20.13 C ATOM 76 C ALA A 5 -13.676 2.520 9.339 1.00 72.10 C ATOM 77 O ALA A 5 -12.626 3.056 8.982 1.00 44.43 O ATOM 78 CB ALA A 5 -13.009 0.287 10.247 1.00 44.41 C ATOM 0 H ALA A 5 -12.538 0.419 7.704 1.00 1.31 H new ATOM 0 HA ALA A 5 -14.911 0.786 9.407 1.00 20.13 H new ATOM 0 HB1 ALA A 5 -13.264 0.642 11.245 1.00 44.41 H new ATOM 0 HB2 ALA A 5 -13.196 -0.785 10.184 1.00 44.41 H new ATOM 0 HB3 ALA A 5 -11.955 0.484 10.050 1.00 44.41 H new ATOM 84 N ILE A 6 -14.700 3.200 9.843 1.00 24.33 N ATOM 85 CA ILE A 6 -14.648 4.647 10.012 1.00 34.43 C ATOM 86 C ILE A 6 -14.398 5.022 11.469 1.00 71.15 C ATOM 87 O ILE A 6 -14.935 4.394 12.382 1.00 60.22 O ATOM 88 CB ILE A 6 -15.951 5.316 9.538 1.00 15.43 C ATOM 89 CG1 ILE A 6 -16.073 5.224 8.016 1.00 2.31 C ATOM 90 CG2 ILE A 6 -15.996 6.768 9.992 1.00 3.22 C ATOM 91 CD1 ILE A 6 -16.543 3.872 7.527 1.00 51.13 C ATOM 0 H ILE A 6 -15.576 2.772 10.142 1.00 24.33 H new ATOM 0 HA ILE A 6 -13.821 5.007 9.400 1.00 34.43 H new ATOM 0 HB ILE A 6 -16.795 4.790 9.983 1.00 15.43 H new ATOM 0 HG12 ILE A 6 -16.768 5.988 7.669 1.00 2.31 H new ATOM 0 HG13 ILE A 6 -15.105 5.447 7.568 1.00 2.31 H new ATOM 0 HG21 ILE A 6 -16.923 7.228 9.649 1.00 3.22 H new ATOM 0 HG22 ILE A 6 -15.950 6.811 11.080 1.00 3.22 H new ATOM 0 HG23 ILE A 6 -15.147 7.307 9.572 1.00 3.22 H new ATOM 0 HD11 ILE A 6 -16.606 3.880 6.439 1.00 51.13 H new ATOM 0 HD12 ILE A 6 -15.836 3.105 7.844 1.00 51.13 H new ATOM 0 HD13 ILE A 6 -17.526 3.655 7.946 1.00 51.13 H new ATOM 103 N ILE A 7 -13.581 6.048 11.679 1.00 50.01 N ATOM 104 CA ILE A 7 -13.263 6.508 13.024 1.00 1.52 C ATOM 105 C ILE A 7 -13.592 7.988 13.192 1.00 63.33 C ATOM 106 O ILE A 7 -13.309 8.801 12.313 1.00 42.53 O ATOM 107 CB ILE A 7 -11.776 6.284 13.359 1.00 44.14 C ATOM 108 CG1 ILE A 7 -10.942 6.255 12.077 1.00 11.24 C ATOM 109 CG2 ILE A 7 -11.599 4.992 14.143 1.00 33.25 C ATOM 110 CD1 ILE A 7 -9.487 6.610 12.295 1.00 73.35 C ATOM 0 H ILE A 7 -13.127 6.577 10.934 1.00 50.01 H new ATOM 0 HA ILE A 7 -13.875 5.922 13.710 1.00 1.52 H new ATOM 0 HB ILE A 7 -11.428 7.111 13.978 1.00 44.14 H new ATOM 0 HG12 ILE A 7 -11.003 5.260 11.636 1.00 11.24 H new ATOM 0 HG13 ILE A 7 -11.373 6.950 11.357 1.00 11.24 H new ATOM 0 HG21 ILE A 7 -10.543 4.847 14.372 1.00 33.25 H new ATOM 0 HG22 ILE A 7 -12.168 5.049 15.071 1.00 33.25 H new ATOM 0 HG23 ILE A 7 -11.959 4.153 13.548 1.00 33.25 H new ATOM 0 HD11 ILE A 7 -8.956 6.569 11.344 1.00 73.35 H new ATOM 0 HD12 ILE A 7 -9.416 7.616 12.707 1.00 73.35 H new ATOM 0 HD13 ILE A 7 -9.040 5.900 12.991 1.00 73.35 H new ATOM 122 N ASN A 8 -14.191 8.330 14.328 1.00 53.54 N ATOM 123 CA ASN A 8 -14.559 9.713 14.612 1.00 30.01 C ATOM 124 C ASN A 8 -14.547 9.980 16.114 1.00 23.03 C ATOM 125 O ASN A 8 -15.280 9.348 16.874 1.00 71.10 O ATOM 126 CB ASN A 8 -15.942 10.022 14.038 1.00 42.13 C ATOM 127 CG ASN A 8 -16.006 11.392 13.389 1.00 20.43 C ATOM 128 OD1 ASN A 8 -15.546 11.580 12.263 1.00 31.30 O ATOM 129 ND2 ASN A 8 -16.577 12.357 14.100 1.00 21.14 N ATOM 0 H ASN A 8 -14.432 7.669 15.067 1.00 53.54 H new ATOM 0 HA ASN A 8 -13.824 10.364 14.139 1.00 30.01 H new ATOM 0 HB2 ASN A 8 -16.205 9.262 13.302 1.00 42.13 H new ATOM 0 HB3 ASN A 8 -16.684 9.965 14.834 1.00 42.13 H new ATOM 0 HD21 ASN A 8 -16.648 13.299 13.716 1.00 21.14 H new ATOM 0 HD22 ASN A 8 -16.945 12.156 15.030 1.00 21.14 H new ATOM 136 N GLY A 9 -13.710 10.924 16.535 1.00 44.13 N ATOM 137 CA GLY A 9 -13.618 11.260 17.943 1.00 24.53 C ATOM 138 C GLY A 9 -14.318 12.562 18.276 1.00 72.14 C ATOM 139 O GLY A 9 -15.085 13.087 17.467 1.00 32.05 O ATOM 0 H GLY A 9 -13.094 11.462 15.925 1.00 44.13 H new ATOM 0 HA2 GLY A 9 -14.054 10.455 18.535 1.00 24.53 H new ATOM 0 HA3 GLY A 9 -12.568 11.332 18.228 1.00 24.53 H new ATOM 143 N LYS A 10 -14.058 13.085 19.468 1.00 72.13 N ATOM 144 CA LYS A 10 -14.669 14.334 19.907 1.00 72.05 C ATOM 145 C LYS A 10 -14.475 15.430 18.864 1.00 63.11 C ATOM 146 O LYS A 10 -15.439 16.049 18.411 1.00 65.33 O ATOM 147 CB LYS A 10 -14.071 14.777 21.245 1.00 32.44 C ATOM 148 CG LYS A 10 -14.953 15.742 22.016 1.00 32.32 C ATOM 149 CD LYS A 10 -14.329 16.128 23.346 1.00 62.24 C ATOM 150 CE LYS A 10 -13.269 17.206 23.172 1.00 15.44 C ATOM 151 NZ LYS A 10 -11.928 16.626 22.892 1.00 31.41 N1+ ATOM 0 H LYS A 10 -13.427 12.663 20.149 1.00 72.13 H new ATOM 0 HA LYS A 10 -15.738 14.161 20.034 1.00 72.05 H new ATOM 0 HB2 LYS A 10 -13.886 13.896 21.860 1.00 32.44 H new ATOM 0 HB3 LYS A 10 -13.105 15.247 21.063 1.00 32.44 H new ATOM 0 HG2 LYS A 10 -15.122 16.638 21.419 1.00 32.32 H new ATOM 0 HG3 LYS A 10 -15.928 15.286 22.189 1.00 32.32 H new ATOM 0 HD2 LYS A 10 -15.105 16.485 24.023 1.00 62.24 H new ATOM 0 HD3 LYS A 10 -13.882 15.248 23.809 1.00 62.24 H new ATOM 0 HE2 LYS A 10 -13.556 17.868 22.355 1.00 15.44 H new ATOM 0 HE3 LYS A 10 -13.220 17.815 24.074 1.00 15.44 H new ATOM 0 HZ1 LYS A 10 -11.216 17.096 23.486 1.00 31.41 H new ATOM 0 HZ2 LYS A 10 -11.939 15.608 23.104 1.00 31.41 H new ATOM 0 HZ3 LYS A 10 -11.691 16.768 21.889 1.00 31.41 H new ATOM 165 N THR A 11 -13.222 15.666 18.486 1.00 52.24 N ATOM 166 CA THR A 11 -12.902 16.687 17.497 1.00 53.11 C ATOM 167 C THR A 11 -11.801 16.213 16.555 1.00 63.12 C ATOM 168 O THR A 11 -11.050 17.021 16.005 1.00 32.44 O ATOM 169 CB THR A 11 -12.458 18.000 18.169 1.00 23.21 C ATOM 170 OG1 THR A 11 -11.597 17.717 19.277 1.00 41.44 O ATOM 171 CG2 THR A 11 -13.663 18.798 18.646 1.00 21.24 C ATOM 0 H THR A 11 -12.413 15.163 18.850 1.00 52.24 H new ATOM 0 HA THR A 11 -13.812 16.870 16.925 1.00 53.11 H new ATOM 0 HB THR A 11 -11.917 18.594 17.433 1.00 23.21 H new ATOM 0 HG1 THR A 11 -11.318 18.557 19.697 1.00 41.44 H new ATOM 0 HG21 THR A 11 -13.325 19.721 19.117 1.00 21.24 H new ATOM 0 HG22 THR A 11 -14.301 19.037 17.795 1.00 21.24 H new ATOM 0 HG23 THR A 11 -14.228 18.208 19.368 1.00 21.24 H new ATOM 179 N LEU A 12 -11.710 14.901 16.372 1.00 13.13 N ATOM 180 CA LEU A 12 -10.700 14.320 15.494 1.00 70.51 C ATOM 181 C LEU A 12 -11.350 13.512 14.376 1.00 2.31 C ATOM 182 O LEU A 12 -12.236 12.693 14.622 1.00 72.25 O ATOM 183 CB LEU A 12 -9.750 13.429 16.297 1.00 31.31 C ATOM 184 CG LEU A 12 -10.410 12.402 17.218 1.00 44.23 C ATOM 185 CD1 LEU A 12 -9.586 11.125 17.271 1.00 31.23 C ATOM 186 CD2 LEU A 12 -10.595 12.978 18.614 1.00 45.32 C ATOM 0 H LEU A 12 -12.323 14.219 16.819 1.00 13.13 H new ATOM 0 HA LEU A 12 -10.132 15.135 15.045 1.00 70.51 H new ATOM 0 HB2 LEU A 12 -9.104 12.898 15.598 1.00 31.31 H new ATOM 0 HB3 LEU A 12 -9.107 14.069 16.901 1.00 31.31 H new ATOM 0 HG LEU A 12 -11.393 12.159 16.814 1.00 44.23 H new ATOM 0 HD11 LEU A 12 -10.071 10.406 17.931 1.00 31.23 H new ATOM 0 HD12 LEU A 12 -9.506 10.702 16.270 1.00 31.23 H new ATOM 0 HD13 LEU A 12 -8.589 11.351 17.650 1.00 31.23 H new ATOM 0 HD21 LEU A 12 -11.066 12.233 19.255 1.00 45.32 H new ATOM 0 HD22 LEU A 12 -9.624 13.250 19.027 1.00 45.32 H new ATOM 0 HD23 LEU A 12 -11.228 13.864 18.561 1.00 45.32 H new ATOM 198 N LYS A 13 -10.903 13.744 13.147 1.00 52.41 N ATOM 199 CA LYS A 13 -11.437 13.036 11.990 1.00 33.25 C ATOM 200 C LYS A 13 -10.821 11.645 11.871 1.00 62.21 C ATOM 201 O LYS A 13 -9.829 11.337 12.531 1.00 61.54 O ATOM 202 CB LYS A 13 -11.172 13.833 10.711 1.00 15.33 C ATOM 203 CG LYS A 13 -12.268 14.831 10.379 1.00 21.25 C ATOM 204 CD LYS A 13 -11.968 16.203 10.961 1.00 30.31 C ATOM 205 CE LYS A 13 -11.138 17.045 10.007 1.00 3.24 C ATOM 206 NZ LYS A 13 -11.987 17.744 9.001 1.00 44.42 N1+ ATOM 0 H LYS A 13 -10.170 14.419 12.926 1.00 52.41 H new ATOM 0 HA LYS A 13 -12.513 12.928 12.127 1.00 33.25 H new ATOM 0 HB2 LYS A 13 -10.226 14.365 10.814 1.00 15.33 H new ATOM 0 HB3 LYS A 13 -11.059 13.140 9.878 1.00 15.33 H new ATOM 0 HG2 LYS A 13 -12.375 14.909 9.297 1.00 21.25 H new ATOM 0 HG3 LYS A 13 -13.220 14.470 10.768 1.00 21.25 H new ATOM 0 HD2 LYS A 13 -12.903 16.718 11.182 1.00 30.31 H new ATOM 0 HD3 LYS A 13 -11.435 16.090 11.905 1.00 30.31 H new ATOM 0 HE2 LYS A 13 -10.567 17.780 10.574 1.00 3.24 H new ATOM 0 HE3 LYS A 13 -10.417 16.408 9.494 1.00 3.24 H new ATOM 0 HZ1 LYS A 13 -11.383 18.308 8.369 1.00 44.42 H new ATOM 0 HZ2 LYS A 13 -12.513 17.042 8.442 1.00 44.42 H new ATOM 0 HZ3 LYS A 13 -12.658 18.371 9.489 1.00 44.42 H new ATOM 220 N GLY A 14 -11.417 10.810 11.026 1.00 52.12 N ATOM 221 CA GLY A 14 -10.913 9.463 10.835 1.00 23.22 C ATOM 222 C GLY A 14 -11.563 8.760 9.659 1.00 2.14 C ATOM 223 O GLY A 14 -12.757 8.924 9.415 1.00 65.40 O ATOM 0 H GLY A 14 -12.240 11.042 10.470 1.00 52.12 H new ATOM 0 HA2 GLY A 14 -9.835 9.501 10.681 1.00 23.22 H new ATOM 0 HA3 GLY A 14 -11.085 8.882 11.741 1.00 23.22 H new ATOM 227 N GLU A 15 -10.773 7.978 8.929 1.00 14.50 N ATOM 228 CA GLU A 15 -11.280 7.251 7.772 1.00 63.23 C ATOM 229 C GLU A 15 -10.186 6.389 7.148 1.00 22.40 C ATOM 230 O GLU A 15 -9.161 6.899 6.692 1.00 63.53 O ATOM 231 CB GLU A 15 -11.831 8.228 6.730 1.00 32.43 C ATOM 232 CG GLU A 15 -10.912 9.406 6.454 1.00 62.44 C ATOM 233 CD GLU A 15 -11.404 10.276 5.314 1.00 41.31 C ATOM 234 OE1 GLU A 15 -10.709 11.256 4.972 1.00 71.35 O ATOM 235 OE2 GLU A 15 -12.484 9.977 4.763 1.00 20.14 O1- ATOM 0 H GLU A 15 -9.781 7.832 9.118 1.00 14.50 H new ATOM 0 HA GLU A 15 -12.085 6.598 8.110 1.00 63.23 H new ATOM 0 HB2 GLU A 15 -12.008 7.691 5.798 1.00 32.43 H new ATOM 0 HB3 GLU A 15 -12.796 8.603 7.071 1.00 32.43 H new ATOM 0 HG2 GLU A 15 -10.823 10.012 7.356 1.00 62.44 H new ATOM 0 HG3 GLU A 15 -9.914 9.036 6.219 1.00 62.44 H new ATOM 242 N THR A 16 -10.409 5.079 7.134 1.00 22.52 N ATOM 243 CA THR A 16 -9.443 4.146 6.569 1.00 32.40 C ATOM 244 C THR A 16 -10.079 2.784 6.314 1.00 52.24 C ATOM 245 O THR A 16 -10.958 2.347 7.058 1.00 23.52 O ATOM 246 CB THR A 16 -8.227 3.965 7.498 1.00 13.15 C ATOM 247 OG1 THR A 16 -8.607 4.215 8.856 1.00 11.32 O ATOM 248 CG2 THR A 16 -7.099 4.904 7.100 1.00 11.44 C ATOM 0 H THR A 16 -11.251 4.640 7.508 1.00 22.52 H new ATOM 0 HA THR A 16 -9.109 4.572 5.623 1.00 32.40 H new ATOM 0 HB THR A 16 -7.874 2.938 7.404 1.00 13.15 H new ATOM 0 HG1 THR A 16 -7.829 4.096 9.440 1.00 11.32 H new ATOM 0 HG21 THR A 16 -6.251 4.759 7.770 1.00 11.44 H new ATOM 0 HG22 THR A 16 -6.793 4.691 6.076 1.00 11.44 H new ATOM 0 HG23 THR A 16 -7.443 5.936 7.169 1.00 11.44 H new ATOM 256 N THR A 17 -9.630 2.115 5.255 1.00 11.23 N ATOM 257 CA THR A 17 -10.156 0.804 4.901 1.00 14.12 C ATOM 258 C THR A 17 -9.145 -0.295 5.207 1.00 70.32 C ATOM 259 O THR A 17 -7.969 -0.021 5.454 1.00 33.44 O ATOM 260 CB THR A 17 -10.535 0.734 3.409 1.00 71.03 C ATOM 261 OG1 THR A 17 -9.352 0.687 2.604 1.00 44.12 O ATOM 262 CG2 THR A 17 -11.379 1.935 3.010 1.00 3.43 C ATOM 0 H THR A 17 -8.903 2.461 4.629 1.00 11.23 H new ATOM 0 HA THR A 17 -11.051 0.650 5.504 1.00 14.12 H new ATOM 0 HB THR A 17 -11.119 -0.172 3.247 1.00 71.03 H new ATOM 0 HG1 THR A 17 -9.602 0.641 1.658 1.00 44.12 H new ATOM 0 HG21 THR A 17 -11.635 1.865 1.953 1.00 3.43 H new ATOM 0 HG22 THR A 17 -12.293 1.951 3.604 1.00 3.43 H new ATOM 0 HG23 THR A 17 -10.815 2.851 3.187 1.00 3.43 H new ATOM 270 N THR A 18 -9.607 -1.541 5.189 1.00 13.41 N ATOM 271 CA THR A 18 -8.742 -2.682 5.465 1.00 41.41 C ATOM 272 C THR A 18 -9.452 -3.997 5.160 1.00 32.04 C ATOM 273 O THR A 18 -10.611 -4.186 5.528 1.00 23.54 O ATOM 274 CB THR A 18 -8.278 -2.692 6.934 1.00 61.12 C ATOM 275 OG1 THR A 18 -7.310 -3.728 7.134 1.00 4.23 O ATOM 276 CG2 THR A 18 -9.455 -2.901 7.873 1.00 2.15 C ATOM 0 H THR A 18 -10.576 -1.786 4.986 1.00 13.41 H new ATOM 0 HA THR A 18 -7.871 -2.583 4.817 1.00 41.41 H new ATOM 0 HB THR A 18 -7.826 -1.725 7.156 1.00 61.12 H new ATOM 0 HG1 THR A 18 -7.018 -3.727 8.070 1.00 4.23 H new ATOM 0 HG21 THR A 18 -9.102 -2.904 8.904 1.00 2.15 H new ATOM 0 HG22 THR A 18 -10.175 -2.094 7.739 1.00 2.15 H new ATOM 0 HG23 THR A 18 -9.933 -3.855 7.650 1.00 2.15 H new ATOM 284 N GLU A 19 -8.748 -4.900 4.485 1.00 1.30 N ATOM 285 CA GLU A 19 -9.312 -6.198 4.131 1.00 15.24 C ATOM 286 C GLU A 19 -9.224 -7.168 5.305 1.00 21.24 C ATOM 287 O GLU A 19 -8.250 -7.163 6.057 1.00 40.14 O ATOM 288 CB GLU A 19 -8.587 -6.780 2.917 1.00 74.51 C ATOM 289 CG GLU A 19 -8.975 -6.123 1.603 1.00 54.53 C ATOM 290 CD GLU A 19 -7.873 -6.202 0.564 1.00 32.41 C ATOM 291 OE1 GLU A 19 -7.983 -7.042 -0.354 1.00 43.23 O ATOM 292 OE2 GLU A 19 -6.902 -5.424 0.669 1.00 72.43 O1- ATOM 0 H GLU A 19 -7.788 -4.757 4.173 1.00 1.30 H new ATOM 0 HA GLU A 19 -10.363 -6.053 3.881 1.00 15.24 H new ATOM 0 HB2 GLU A 19 -7.512 -6.675 3.062 1.00 74.51 H new ATOM 0 HB3 GLU A 19 -8.798 -7.848 2.856 1.00 74.51 H new ATOM 0 HG2 GLU A 19 -9.873 -6.602 1.212 1.00 54.53 H new ATOM 0 HG3 GLU A 19 -9.225 -5.078 1.784 1.00 54.53 H new ATOM 299 N ALA A 20 -10.249 -8.001 5.456 1.00 5.32 N ATOM 300 CA ALA A 20 -10.286 -8.978 6.537 1.00 41.31 C ATOM 301 C ALA A 20 -10.882 -10.300 6.061 1.00 71.33 C ATOM 302 O ALA A 20 -11.257 -10.440 4.897 1.00 30.03 O ATOM 303 CB ALA A 20 -11.081 -8.434 7.714 1.00 53.42 C ATOM 0 H ALA A 20 -11.064 -8.018 4.843 1.00 5.32 H new ATOM 0 HA ALA A 20 -9.262 -9.165 6.860 1.00 41.31 H new ATOM 0 HB1 ALA A 20 -11.100 -9.175 8.514 1.00 53.42 H new ATOM 0 HB2 ALA A 20 -10.613 -7.519 8.078 1.00 53.42 H new ATOM 0 HB3 ALA A 20 -12.101 -8.218 7.395 1.00 53.42 H new ATOM 309 N VAL A 21 -10.964 -11.267 6.969 1.00 31.14 N ATOM 310 CA VAL A 21 -11.513 -12.578 6.642 1.00 60.33 C ATOM 311 C VAL A 21 -12.650 -12.948 7.587 1.00 54.12 C ATOM 312 O VAL A 21 -13.697 -13.432 7.156 1.00 12.20 O ATOM 313 CB VAL A 21 -10.431 -13.671 6.705 1.00 14.21 C ATOM 314 CG1 VAL A 21 -11.031 -15.034 6.397 1.00 72.30 C ATOM 315 CG2 VAL A 21 -9.294 -13.351 5.746 1.00 75.05 C ATOM 0 H VAL A 21 -10.657 -11.168 7.937 1.00 31.14 H new ATOM 0 HA VAL A 21 -11.896 -12.516 5.624 1.00 60.33 H new ATOM 0 HB VAL A 21 -10.026 -13.699 7.716 1.00 14.21 H new ATOM 0 HG11 VAL A 21 -10.251 -15.794 6.446 1.00 72.30 H new ATOM 0 HG12 VAL A 21 -11.808 -15.263 7.127 1.00 72.30 H new ATOM 0 HG13 VAL A 21 -11.465 -15.023 5.397 1.00 72.30 H new ATOM 0 HG21 VAL A 21 -8.538 -14.134 5.804 1.00 75.05 H new ATOM 0 HG22 VAL A 21 -9.681 -13.295 4.729 1.00 75.05 H new ATOM 0 HG23 VAL A 21 -8.847 -12.395 6.018 1.00 75.05 H new ATOM 325 N ASP A 22 -12.438 -12.717 8.879 1.00 21.41 N ATOM 326 CA ASP A 22 -13.447 -13.024 9.886 1.00 53.34 C ATOM 327 C ASP A 22 -13.711 -11.815 10.777 1.00 72.14 C ATOM 328 O ASP A 22 -13.064 -10.777 10.639 1.00 22.13 O ATOM 329 CB ASP A 22 -13.001 -14.214 10.737 1.00 33.12 C ATOM 330 CG ASP A 22 -12.638 -15.423 9.898 1.00 22.14 C ATOM 331 OD1 ASP A 22 -11.553 -16.000 10.126 1.00 55.43 O ATOM 332 OD2 ASP A 22 -13.438 -15.793 9.015 1.00 23.42 O1- ATOM 0 H ASP A 22 -11.577 -12.318 9.253 1.00 21.41 H new ATOM 0 HA ASP A 22 -14.373 -13.281 9.372 1.00 53.34 H new ATOM 0 HB2 ASP A 22 -12.141 -13.923 11.341 1.00 33.12 H new ATOM 0 HB3 ASP A 22 -13.800 -14.482 11.428 1.00 33.12 H new ATOM 337 N ALA A 23 -14.665 -11.957 11.692 1.00 70.44 N ATOM 338 CA ALA A 23 -15.014 -10.877 12.607 1.00 33.23 C ATOM 339 C ALA A 23 -13.857 -10.558 13.547 1.00 61.22 C ATOM 340 O ALA A 23 -13.744 -9.442 14.051 1.00 2.11 O ATOM 341 CB ALA A 23 -16.258 -11.241 13.402 1.00 15.02 C ATOM 0 H ALA A 23 -15.210 -12.810 11.819 1.00 70.44 H new ATOM 0 HA ALA A 23 -15.222 -9.986 12.015 1.00 33.23 H new ATOM 0 HB1 ALA A 23 -16.507 -10.426 14.081 1.00 15.02 H new ATOM 0 HB2 ALA A 23 -17.090 -11.411 12.718 1.00 15.02 H new ATOM 0 HB3 ALA A 23 -16.070 -12.148 13.977 1.00 15.02 H new ATOM 347 N ALA A 24 -12.998 -11.547 13.777 1.00 11.33 N ATOM 348 CA ALA A 24 -11.849 -11.371 14.656 1.00 2.34 C ATOM 349 C ALA A 24 -10.657 -10.800 13.894 1.00 25.32 C ATOM 350 O ALA A 24 -9.850 -10.056 14.450 1.00 1.02 O ATOM 351 CB ALA A 24 -11.475 -12.694 15.307 1.00 14.44 C ATOM 0 H ALA A 24 -13.077 -12.477 13.367 1.00 11.33 H new ATOM 0 HA ALA A 24 -12.125 -10.660 15.435 1.00 2.34 H new ATOM 0 HB1 ALA A 24 -10.615 -12.548 15.961 1.00 14.44 H new ATOM 0 HB2 ALA A 24 -12.317 -13.062 15.892 1.00 14.44 H new ATOM 0 HB3 ALA A 24 -11.224 -13.421 14.535 1.00 14.44 H new ATOM 357 N THR A 25 -10.553 -11.154 12.616 1.00 32.31 N ATOM 358 CA THR A 25 -9.460 -10.678 11.779 1.00 43.24 C ATOM 359 C THR A 25 -9.329 -9.161 11.855 1.00 13.41 C ATOM 360 O THR A 25 -8.222 -8.625 11.891 1.00 73.23 O ATOM 361 CB THR A 25 -9.657 -11.092 10.308 1.00 31.24 C ATOM 362 OG1 THR A 25 -9.672 -12.520 10.199 1.00 53.14 O ATOM 363 CG2 THR A 25 -8.552 -10.523 9.432 1.00 62.42 C ATOM 0 H THR A 25 -11.213 -11.769 12.139 1.00 32.31 H new ATOM 0 HA THR A 25 -8.548 -11.138 12.159 1.00 43.24 H new ATOM 0 HB THR A 25 -10.611 -10.692 9.966 1.00 31.24 H new ATOM 0 HG1 THR A 25 -9.054 -12.801 9.492 1.00 53.14 H new ATOM 0 HG21 THR A 25 -8.713 -10.829 8.398 1.00 62.42 H new ATOM 0 HG22 THR A 25 -8.562 -9.435 9.494 1.00 62.42 H new ATOM 0 HG23 THR A 25 -7.587 -10.897 9.775 1.00 62.42 H new ATOM 371 N ALA A 26 -10.466 -8.474 11.879 1.00 63.14 N ATOM 372 CA ALA A 26 -10.478 -7.018 11.952 1.00 13.33 C ATOM 373 C ALA A 26 -10.263 -6.540 13.384 1.00 72.14 C ATOM 374 O ALA A 26 -9.749 -5.446 13.611 1.00 44.40 O ATOM 375 CB ALA A 26 -11.787 -6.473 11.402 1.00 71.03 C ATOM 0 H ALA A 26 -11.391 -8.902 11.849 1.00 63.14 H new ATOM 0 HA ALA A 26 -9.657 -6.641 11.343 1.00 13.33 H new ATOM 0 HB1 ALA A 26 -11.782 -5.385 11.463 1.00 71.03 H new ATOM 0 HB2 ALA A 26 -11.900 -6.778 10.362 1.00 71.03 H new ATOM 0 HB3 ALA A 26 -12.619 -6.865 11.987 1.00 71.03 H new ATOM 381 N GLU A 27 -10.662 -7.367 14.346 1.00 12.13 N ATOM 382 CA GLU A 27 -10.514 -7.026 15.755 1.00 20.51 C ATOM 383 C GLU A 27 -9.058 -7.158 16.197 1.00 41.13 C ATOM 384 O GLU A 27 -8.585 -6.403 17.047 1.00 13.20 O ATOM 385 CB GLU A 27 -11.403 -7.925 16.618 1.00 71.14 C ATOM 386 CG GLU A 27 -11.071 -7.869 18.099 1.00 52.10 C ATOM 387 CD GLU A 27 -10.026 -8.893 18.502 1.00 61.20 C ATOM 388 OE1 GLU A 27 -10.244 -10.095 18.244 1.00 65.13 O ATOM 389 OE2 GLU A 27 -8.992 -8.490 19.074 1.00 64.23 O1- ATOM 0 H GLU A 27 -11.090 -8.277 14.175 1.00 12.13 H new ATOM 0 HA GLU A 27 -10.824 -5.989 15.885 1.00 20.51 H new ATOM 0 HB2 GLU A 27 -12.444 -7.635 16.477 1.00 71.14 H new ATOM 0 HB3 GLU A 27 -11.309 -8.954 16.272 1.00 71.14 H new ATOM 0 HG2 GLU A 27 -10.712 -6.871 18.350 1.00 52.10 H new ATOM 0 HG3 GLU A 27 -11.980 -8.035 18.678 1.00 52.10 H new ATOM 396 N LYS A 28 -8.356 -8.124 15.616 1.00 13.41 N ATOM 397 CA LYS A 28 -6.955 -8.356 15.947 1.00 75.42 C ATOM 398 C LYS A 28 -6.046 -7.425 15.151 1.00 11.53 C ATOM 399 O LYS A 28 -4.936 -7.107 15.581 1.00 51.34 O ATOM 400 CB LYS A 28 -6.579 -9.813 15.669 1.00 40.34 C ATOM 401 CG LYS A 28 -6.404 -10.126 14.193 1.00 71.24 C ATOM 402 CD LYS A 28 -4.937 -10.140 13.797 1.00 62.53 C ATOM 403 CE LYS A 28 -4.704 -10.984 12.553 1.00 52.04 C ATOM 404 NZ LYS A 28 -3.330 -10.804 12.009 1.00 2.51 N1+ ATOM 0 H LYS A 28 -8.734 -8.759 14.913 1.00 13.41 H new ATOM 0 HA LYS A 28 -6.819 -8.148 17.008 1.00 75.42 H new ATOM 0 HB2 LYS A 28 -5.652 -10.047 16.193 1.00 40.34 H new ATOM 0 HB3 LYS A 28 -7.351 -10.463 16.081 1.00 40.34 H new ATOM 0 HG2 LYS A 28 -6.851 -11.095 13.970 1.00 71.24 H new ATOM 0 HG3 LYS A 28 -6.936 -9.384 13.597 1.00 71.24 H new ATOM 0 HD2 LYS A 28 -4.598 -9.120 13.615 1.00 62.53 H new ATOM 0 HD3 LYS A 28 -4.340 -10.532 14.621 1.00 62.53 H new ATOM 0 HE2 LYS A 28 -4.865 -12.035 12.792 1.00 52.04 H new ATOM 0 HE3 LYS A 28 -5.435 -10.715 11.790 1.00 52.04 H new ATOM 0 HZ1 LYS A 28 -3.212 -11.396 11.162 1.00 2.51 H new ATOM 0 HZ2 LYS A 28 -3.185 -9.806 11.757 1.00 2.51 H new ATOM 0 HZ3 LYS A 28 -2.633 -11.085 12.728 1.00 2.51 H new ATOM 418 N VAL A 29 -6.523 -6.990 13.989 1.00 20.31 N ATOM 419 CA VAL A 29 -5.753 -6.094 13.134 1.00 31.12 C ATOM 420 C VAL A 29 -5.924 -4.642 13.566 1.00 21.11 C ATOM 421 O VAL A 29 -5.077 -3.795 13.285 1.00 45.34 O ATOM 422 CB VAL A 29 -6.171 -6.231 11.658 1.00 31.52 C ATOM 423 CG1 VAL A 29 -7.403 -5.387 11.370 1.00 21.12 C ATOM 424 CG2 VAL A 29 -5.021 -5.840 10.742 1.00 22.55 C ATOM 0 H VAL A 29 -7.439 -7.243 13.618 1.00 20.31 H new ATOM 0 HA VAL A 29 -4.706 -6.380 13.236 1.00 31.12 H new ATOM 0 HB VAL A 29 -6.423 -7.274 11.465 1.00 31.52 H new ATOM 0 HG11 VAL A 29 -7.683 -5.497 10.322 1.00 21.12 H new ATOM 0 HG12 VAL A 29 -8.227 -5.718 12.002 1.00 21.12 H new ATOM 0 HG13 VAL A 29 -7.184 -4.340 11.579 1.00 21.12 H new ATOM 0 HG21 VAL A 29 -5.333 -5.942 9.703 1.00 22.55 H new ATOM 0 HG22 VAL A 29 -4.737 -4.806 10.936 1.00 22.55 H new ATOM 0 HG23 VAL A 29 -4.168 -6.492 10.931 1.00 22.55 H new ATOM 434 N PHE A 30 -7.027 -4.361 14.254 1.00 40.52 N ATOM 435 CA PHE A 30 -7.310 -3.010 14.725 1.00 51.54 C ATOM 436 C PHE A 30 -6.731 -2.788 16.119 1.00 75.41 C ATOM 437 O PHE A 30 -6.436 -1.658 16.510 1.00 44.42 O ATOM 438 CB PHE A 30 -8.820 -2.759 14.741 1.00 13.42 C ATOM 439 CG PHE A 30 -9.356 -2.252 13.433 1.00 71.25 C ATOM 440 CD1 PHE A 30 -8.711 -1.231 12.753 1.00 40.22 C ATOM 441 CD2 PHE A 30 -10.506 -2.795 12.883 1.00 12.40 C ATOM 442 CE1 PHE A 30 -9.202 -0.762 11.549 1.00 13.41 C ATOM 443 CE2 PHE A 30 -11.001 -2.330 11.680 1.00 65.12 C ATOM 444 CZ PHE A 30 -10.349 -1.312 11.012 1.00 53.43 C ATOM 0 H PHE A 30 -7.738 -5.050 14.497 1.00 40.52 H new ATOM 0 HA PHE A 30 -6.839 -2.306 14.039 1.00 51.54 H new ATOM 0 HB2 PHE A 30 -9.332 -3.686 15.000 1.00 13.42 H new ATOM 0 HB3 PHE A 30 -9.052 -2.037 15.524 1.00 13.42 H new ATOM 0 HD1 PHE A 30 -7.814 -0.797 13.169 1.00 40.22 H new ATOM 0 HD2 PHE A 30 -11.021 -3.591 13.401 1.00 12.40 H new ATOM 0 HE1 PHE A 30 -8.689 0.034 11.029 1.00 13.41 H new ATOM 0 HE2 PHE A 30 -11.898 -2.763 11.262 1.00 65.12 H new ATOM 0 HZ PHE A 30 -10.735 -0.947 10.072 1.00 53.43 H new ATOM 454 N LYS A 31 -6.573 -3.875 16.868 1.00 50.12 N ATOM 455 CA LYS A 31 -6.029 -3.803 18.218 1.00 43.21 C ATOM 456 C LYS A 31 -4.717 -3.026 18.235 1.00 22.14 C ATOM 457 O LYS A 31 -4.397 -2.352 19.215 1.00 12.10 O ATOM 458 CB LYS A 31 -5.810 -5.209 18.779 1.00 74.23 C ATOM 459 CG LYS A 31 -4.597 -5.914 18.195 1.00 72.11 C ATOM 460 CD LYS A 31 -3.360 -5.691 19.048 1.00 23.52 C ATOM 461 CE LYS A 31 -2.405 -6.872 18.965 1.00 2.31 C ATOM 462 NZ LYS A 31 -1.414 -6.865 20.077 1.00 3.21 N1+ ATOM 0 H LYS A 31 -6.815 -4.817 16.561 1.00 50.12 H new ATOM 0 HA LYS A 31 -6.750 -3.278 18.845 1.00 43.21 H new ATOM 0 HB2 LYS A 31 -5.697 -5.146 19.861 1.00 74.23 H new ATOM 0 HB3 LYS A 31 -6.698 -5.811 18.586 1.00 74.23 H new ATOM 0 HG2 LYS A 31 -4.798 -6.982 18.116 1.00 72.11 H new ATOM 0 HG3 LYS A 31 -4.414 -5.549 17.184 1.00 72.11 H new ATOM 0 HD2 LYS A 31 -2.849 -4.785 18.721 1.00 23.52 H new ATOM 0 HD3 LYS A 31 -3.656 -5.533 20.085 1.00 23.52 H new ATOM 0 HE2 LYS A 31 -2.974 -7.801 18.992 1.00 2.31 H new ATOM 0 HE3 LYS A 31 -1.879 -6.847 18.010 1.00 2.31 H new ATOM 0 HZ1 LYS A 31 -0.782 -7.686 19.984 1.00 3.21 H new ATOM 0 HZ2 LYS A 31 -0.853 -5.990 20.037 1.00 3.21 H new ATOM 0 HZ3 LYS A 31 -1.914 -6.914 20.988 1.00 3.21 H new ATOM 476 N GLN A 32 -3.961 -3.126 17.147 1.00 74.44 N ATOM 477 CA GLN A 32 -2.684 -2.432 17.038 1.00 71.41 C ATOM 478 C GLN A 32 -2.875 -1.022 16.489 1.00 34.53 C ATOM 479 O GLN A 32 -2.139 -0.101 16.847 1.00 74.42 O ATOM 480 CB GLN A 32 -1.728 -3.216 16.136 1.00 63.33 C ATOM 481 CG GLN A 32 -0.364 -2.564 15.981 1.00 50.55 C ATOM 482 CD GLN A 32 0.643 -3.470 15.302 1.00 32.25 C ATOM 483 OE1 GLN A 32 0.938 -4.563 15.787 1.00 41.13 O ATOM 484 NE2 GLN A 32 1.176 -3.021 14.171 1.00 41.40 N ATOM 0 H GLN A 32 -4.211 -3.681 16.328 1.00 74.44 H new ATOM 0 HA GLN A 32 -2.254 -2.359 18.037 1.00 71.41 H new ATOM 0 HB2 GLN A 32 -1.598 -4.219 16.543 1.00 63.33 H new ATOM 0 HB3 GLN A 32 -2.181 -3.329 15.151 1.00 63.33 H new ATOM 0 HG2 GLN A 32 -0.468 -1.646 15.403 1.00 50.55 H new ATOM 0 HG3 GLN A 32 0.013 -2.281 16.964 1.00 50.55 H new ATOM 0 HE21 GLN A 32 0.903 -2.109 13.805 1.00 41.40 H new ATOM 0 HE22 GLN A 32 1.859 -3.588 13.668 1.00 41.40 H new ATOM 493 N TYR A 33 -3.865 -0.860 15.619 1.00 74.02 N ATOM 494 CA TYR A 33 -4.152 0.438 15.020 1.00 35.31 C ATOM 495 C TYR A 33 -4.672 1.419 16.066 1.00 72.35 C ATOM 496 O TYR A 33 -4.187 2.546 16.173 1.00 4.44 O ATOM 497 CB TYR A 33 -5.174 0.288 13.893 1.00 61.32 C ATOM 498 CG TYR A 33 -4.561 -0.101 12.566 1.00 42.35 C ATOM 499 CD1 TYR A 33 -3.728 -1.208 12.463 1.00 32.34 C ATOM 500 CD2 TYR A 33 -4.815 0.637 11.417 1.00 31.34 C ATOM 501 CE1 TYR A 33 -3.165 -1.568 11.254 1.00 21.04 C ATOM 502 CE2 TYR A 33 -4.257 0.284 10.204 1.00 31.12 C ATOM 503 CZ TYR A 33 -3.433 -0.819 10.128 1.00 64.22 C ATOM 504 OH TYR A 33 -2.875 -1.173 8.920 1.00 14.15 O ATOM 0 H TYR A 33 -4.483 -1.612 15.313 1.00 74.02 H new ATOM 0 HA TYR A 33 -3.223 0.833 14.609 1.00 35.31 H new ATOM 0 HB2 TYR A 33 -5.909 -0.465 14.178 1.00 61.32 H new ATOM 0 HB3 TYR A 33 -5.711 1.229 13.774 1.00 61.32 H new ATOM 0 HD1 TYR A 33 -3.517 -1.797 13.343 1.00 32.34 H new ATOM 0 HD2 TYR A 33 -5.460 1.502 11.473 1.00 31.34 H new ATOM 0 HE1 TYR A 33 -2.519 -2.431 11.191 1.00 21.04 H new ATOM 0 HE2 TYR A 33 -4.465 0.869 9.320 1.00 31.12 H new ATOM 0 HH TYR A 33 -3.165 -0.543 8.228 1.00 14.15 H new ATOM 514 N PHE A 34 -5.662 0.982 16.838 1.00 54.12 N ATOM 515 CA PHE A 34 -6.249 1.820 17.877 1.00 70.20 C ATOM 516 C PHE A 34 -5.169 2.380 18.799 1.00 12.23 C ATOM 517 O PHE A 34 -5.282 3.499 19.296 1.00 4.21 O ATOM 518 CB PHE A 34 -7.268 1.020 18.690 1.00 75.32 C ATOM 519 CG PHE A 34 -8.549 1.764 18.944 1.00 40.04 C ATOM 520 CD1 PHE A 34 -9.715 1.403 18.289 1.00 71.45 C ATOM 521 CD2 PHE A 34 -8.585 2.824 19.835 1.00 24.52 C ATOM 522 CE1 PHE A 34 -10.896 2.084 18.520 1.00 2.34 C ATOM 523 CE2 PHE A 34 -9.763 3.509 20.070 1.00 73.32 C ATOM 524 CZ PHE A 34 -10.919 3.140 19.410 1.00 32.30 C ATOM 0 H PHE A 34 -6.074 0.052 16.763 1.00 54.12 H new ATOM 0 HA PHE A 34 -6.756 2.655 17.394 1.00 70.20 H new ATOM 0 HB2 PHE A 34 -7.494 0.093 18.163 1.00 75.32 H new ATOM 0 HB3 PHE A 34 -6.822 0.743 19.645 1.00 75.32 H new ATOM 0 HD1 PHE A 34 -9.701 0.580 17.590 1.00 71.45 H new ATOM 0 HD2 PHE A 34 -7.683 3.119 20.352 1.00 24.52 H new ATOM 0 HE1 PHE A 34 -11.799 1.791 18.005 1.00 2.34 H new ATOM 0 HE2 PHE A 34 -9.779 4.332 20.769 1.00 73.32 H new ATOM 0 HZ PHE A 34 -11.839 3.676 19.590 1.00 32.30 H new ATOM 534 N ASN A 35 -4.125 1.590 19.023 1.00 74.45 N ATOM 535 CA ASN A 35 -3.025 2.004 19.887 1.00 21.43 C ATOM 536 C ASN A 35 -2.436 3.332 19.420 1.00 11.32 C ATOM 537 O ASN A 35 -1.870 4.084 20.211 1.00 50.20 O ATOM 538 CB ASN A 35 -1.935 0.931 19.912 1.00 33.32 C ATOM 539 CG ASN A 35 -0.900 1.182 20.991 1.00 52.43 C ATOM 540 OD1 ASN A 35 -1.201 1.111 22.183 1.00 61.33 O ATOM 541 ND2 ASN A 35 0.326 1.476 20.578 1.00 62.23 N ATOM 0 H ASN A 35 -4.017 0.660 18.619 1.00 74.45 H new ATOM 0 HA ASN A 35 -3.419 2.135 20.895 1.00 21.43 H new ATOM 0 HB2 ASN A 35 -2.393 -0.045 20.072 1.00 33.32 H new ATOM 0 HB3 ASN A 35 -1.442 0.896 18.941 1.00 33.32 H new ATOM 0 HD21 ASN A 35 1.064 1.654 21.259 1.00 62.23 H new ATOM 0 HD22 ASN A 35 0.530 1.524 19.580 1.00 62.23 H new ATOM 548 N ASP A 36 -2.575 3.611 18.128 1.00 62.32 N ATOM 549 CA ASP A 36 -2.060 4.849 17.555 1.00 21.14 C ATOM 550 C ASP A 36 -2.703 6.065 18.215 1.00 22.02 C ATOM 551 O ASP A 36 -2.080 7.118 18.340 1.00 2.42 O ATOM 552 CB ASP A 36 -2.310 4.880 16.046 1.00 61.34 C ATOM 553 CG ASP A 36 -1.890 6.194 15.417 1.00 0.33 C ATOM 554 OD1 ASP A 36 -0.765 6.656 15.701 1.00 64.02 O ATOM 555 OD2 ASP A 36 -2.686 6.759 14.639 1.00 65.12 O1- ATOM 0 H ASP A 36 -3.039 2.997 17.459 1.00 62.32 H new ATOM 0 HA ASP A 36 -0.986 4.885 17.739 1.00 21.14 H new ATOM 0 HB2 ASP A 36 -1.764 4.063 15.573 1.00 61.34 H new ATOM 0 HB3 ASP A 36 -3.369 4.710 15.852 1.00 61.34 H new ATOM 560 N ASN A 37 -3.956 5.910 18.633 1.00 4.40 N ATOM 561 CA ASN A 37 -4.685 6.996 19.279 1.00 42.21 C ATOM 562 C ASN A 37 -4.489 6.958 20.792 1.00 43.41 C ATOM 563 O ASN A 37 -4.682 7.961 21.477 1.00 10.41 O ATOM 564 CB ASN A 37 -6.175 6.906 18.944 1.00 32.10 C ATOM 565 CG ASN A 37 -6.422 6.410 17.532 1.00 30.40 C ATOM 566 OD1 ASN A 37 -5.700 6.768 16.602 1.00 14.11 O ATOM 567 ND2 ASN A 37 -7.447 5.582 17.367 1.00 74.31 N ATOM 0 H ASN A 37 -4.487 5.044 18.536 1.00 4.40 H new ATOM 0 HA ASN A 37 -4.291 7.940 18.903 1.00 42.21 H new ATOM 0 HB2 ASN A 37 -6.664 6.237 19.652 1.00 32.10 H new ATOM 0 HB3 ASN A 37 -6.632 7.888 19.066 1.00 32.10 H new ATOM 0 HD21 ASN A 37 -7.663 5.216 16.440 1.00 74.31 H new ATOM 0 HD22 ASN A 37 -8.019 5.312 18.168 1.00 74.31 H new ATOM 574 N GLY A 38 -4.102 5.794 21.304 1.00 50.50 N ATOM 575 CA GLY A 38 -3.886 5.648 22.731 1.00 45.35 C ATOM 576 C GLY A 38 -5.178 5.689 23.522 1.00 30.52 C ATOM 577 O GLY A 38 -5.170 5.918 24.732 1.00 75.43 O ATOM 0 H GLY A 38 -3.934 4.950 20.756 1.00 50.50 H new ATOM 0 HA2 GLY A 38 -3.376 4.704 22.923 1.00 45.35 H new ATOM 0 HA3 GLY A 38 -3.226 6.443 23.078 1.00 45.35 H new ATOM 581 N LEU A 39 -6.295 5.468 22.837 1.00 25.11 N ATOM 582 CA LEU A 39 -7.604 5.482 23.482 1.00 40.11 C ATOM 583 C LEU A 39 -8.265 4.110 23.401 1.00 75.11 C ATOM 584 O LEU A 39 -7.830 3.244 22.643 1.00 62.22 O ATOM 585 CB LEU A 39 -8.504 6.534 22.831 1.00 53.20 C ATOM 586 CG LEU A 39 -9.504 7.228 23.757 1.00 5.44 C ATOM 587 CD1 LEU A 39 -8.775 7.967 24.868 1.00 62.31 C ATOM 588 CD2 LEU A 39 -10.388 8.182 22.968 1.00 34.32 C ATOM 0 H LEU A 39 -6.321 5.277 21.835 1.00 25.11 H new ATOM 0 HA LEU A 39 -7.462 5.735 24.533 1.00 40.11 H new ATOM 0 HB2 LEU A 39 -7.870 7.296 22.378 1.00 53.20 H new ATOM 0 HB3 LEU A 39 -9.058 6.058 22.022 1.00 53.20 H new ATOM 0 HG LEU A 39 -10.140 6.468 24.210 1.00 5.44 H new ATOM 0 HD11 LEU A 39 -9.501 8.455 25.518 1.00 62.31 H new ATOM 0 HD12 LEU A 39 -8.186 7.259 25.450 1.00 62.31 H new ATOM 0 HD13 LEU A 39 -8.115 8.718 24.433 1.00 62.31 H new ATOM 0 HD21 LEU A 39 -11.093 8.667 23.643 1.00 34.32 H new ATOM 0 HD22 LEU A 39 -9.768 8.938 22.486 1.00 34.32 H new ATOM 0 HD23 LEU A 39 -10.937 7.625 22.208 1.00 34.32 H new ATOM 600 N ASP A 40 -9.320 3.921 24.186 1.00 43.32 N ATOM 601 CA ASP A 40 -10.044 2.655 24.202 1.00 44.34 C ATOM 602 C ASP A 40 -11.461 2.833 23.664 1.00 52.01 C ATOM 603 O ASP A 40 -12.287 3.510 24.273 1.00 74.15 O ATOM 604 CB ASP A 40 -10.093 2.088 25.622 1.00 71.15 C ATOM 605 CG ASP A 40 -10.597 3.098 26.632 1.00 11.14 C ATOM 606 OD1 ASP A 40 -9.868 4.075 26.909 1.00 71.55 O ATOM 607 OD2 ASP A 40 -11.720 2.915 27.146 1.00 2.32 O1- ATOM 0 H ASP A 40 -9.693 4.628 24.819 1.00 43.32 H new ATOM 0 HA ASP A 40 -9.514 1.954 23.557 1.00 44.34 H new ATOM 0 HB2 ASP A 40 -10.739 1.210 25.637 1.00 71.15 H new ATOM 0 HB3 ASP A 40 -9.096 1.755 25.912 1.00 71.15 H new ATOM 612 N GLY A 41 -11.733 2.220 22.515 1.00 70.31 N ATOM 613 CA GLY A 41 -13.050 2.324 21.914 1.00 3.21 C ATOM 614 C GLY A 41 -13.571 0.988 21.423 1.00 41.40 C ATOM 615 O GLY A 41 -12.922 -0.042 21.605 1.00 24.11 O ATOM 0 H GLY A 41 -11.066 1.654 21.991 1.00 70.31 H new ATOM 0 HA2 GLY A 41 -13.747 2.736 22.643 1.00 3.21 H new ATOM 0 HA3 GLY A 41 -13.011 3.024 21.079 1.00 3.21 H new ATOM 619 N GLU A 42 -14.745 1.004 20.799 1.00 65.25 N ATOM 620 CA GLU A 42 -15.352 -0.217 20.282 1.00 61.41 C ATOM 621 C GLU A 42 -15.618 -0.100 18.785 1.00 72.24 C ATOM 622 O GLU A 42 -15.718 1.001 18.245 1.00 50.54 O ATOM 623 CB GLU A 42 -16.658 -0.515 21.021 1.00 41.45 C ATOM 624 CG GLU A 42 -16.465 -0.815 22.499 1.00 12.05 C ATOM 625 CD GLU A 42 -17.016 -2.170 22.896 1.00 53.55 C ATOM 626 OE1 GLU A 42 -16.950 -3.102 22.068 1.00 75.21 O ATOM 627 OE2 GLU A 42 -17.513 -2.300 24.035 1.00 40.42 O1- ATOM 0 H GLU A 42 -15.294 1.849 20.639 1.00 65.25 H new ATOM 0 HA GLU A 42 -14.654 -1.038 20.446 1.00 61.41 H new ATOM 0 HB2 GLU A 42 -17.328 0.338 20.916 1.00 41.45 H new ATOM 0 HB3 GLU A 42 -17.148 -1.365 20.547 1.00 41.45 H new ATOM 0 HG2 GLU A 42 -15.402 -0.775 22.738 1.00 12.05 H new ATOM 0 HG3 GLU A 42 -16.954 -0.041 23.090 1.00 12.05 H new ATOM 634 N TRP A 43 -15.730 -1.244 18.119 1.00 2.13 N ATOM 635 CA TRP A 43 -15.985 -1.272 16.683 1.00 32.13 C ATOM 636 C TRP A 43 -17.161 -2.184 16.356 1.00 65.54 C ATOM 637 O TRP A 43 -17.255 -3.300 16.868 1.00 34.44 O ATOM 638 CB TRP A 43 -14.736 -1.738 15.932 1.00 2.11 C ATOM 639 CG TRP A 43 -14.475 -3.208 16.069 1.00 72.11 C ATOM 640 CD1 TRP A 43 -14.000 -3.856 17.173 1.00 11.22 C ATOM 641 CD2 TRP A 43 -14.674 -4.211 15.067 1.00 31.04 C ATOM 642 NE1 TRP A 43 -13.891 -5.203 16.917 1.00 34.11 N ATOM 643 CE2 TRP A 43 -14.299 -5.445 15.632 1.00 63.20 C ATOM 644 CE3 TRP A 43 -15.134 -4.186 13.748 1.00 0.43 C ATOM 645 CZ2 TRP A 43 -14.370 -6.641 14.922 1.00 22.25 C ATOM 646 CZ3 TRP A 43 -15.204 -5.373 13.044 1.00 32.11 C ATOM 647 CH2 TRP A 43 -14.824 -6.587 13.632 1.00 52.11 C ATOM 0 H TRP A 43 -15.648 -2.165 18.551 1.00 2.13 H new ATOM 0 HA TRP A 43 -16.236 -0.260 16.364 1.00 32.13 H new ATOM 0 HB2 TRP A 43 -14.843 -1.492 14.876 1.00 2.11 H new ATOM 0 HB3 TRP A 43 -13.871 -1.187 16.302 1.00 2.11 H new ATOM 0 HD1 TRP A 43 -13.747 -3.381 18.109 1.00 11.22 H new ATOM 0 HE1 TRP A 43 -13.560 -5.907 17.577 1.00 34.11 H new ATOM 0 HE3 TRP A 43 -15.430 -3.255 13.287 1.00 0.43 H new ATOM 0 HZ2 TRP A 43 -14.077 -7.578 15.373 1.00 22.25 H new ATOM 0 HZ3 TRP A 43 -15.557 -5.365 12.024 1.00 32.11 H new ATOM 0 HH2 TRP A 43 -14.891 -7.498 13.056 1.00 52.11 H new ATOM 658 N THR A 44 -18.056 -1.705 15.498 1.00 35.22 N ATOM 659 CA THR A 44 -19.227 -2.478 15.103 1.00 12.12 C ATOM 660 C THR A 44 -18.942 -3.309 13.859 1.00 1.10 C ATOM 661 O THR A 44 -18.064 -2.975 13.063 1.00 62.10 O ATOM 662 CB THR A 44 -20.436 -1.564 14.830 1.00 1.54 C ATOM 663 OG1 THR A 44 -20.192 -0.761 13.669 1.00 5.13 O ATOM 664 CG2 THR A 44 -20.718 -0.665 16.025 1.00 1.40 C ATOM 0 H THR A 44 -17.992 -0.785 15.063 1.00 35.22 H new ATOM 0 HA THR A 44 -19.463 -3.142 15.934 1.00 12.12 H new ATOM 0 HB THR A 44 -21.308 -2.195 14.658 1.00 1.54 H new ATOM 0 HG1 THR A 44 -20.449 0.167 13.853 1.00 5.13 H new ATOM 0 HG21 THR A 44 -21.576 -0.029 15.807 1.00 1.40 H new ATOM 0 HG22 THR A 44 -20.934 -1.279 16.899 1.00 1.40 H new ATOM 0 HG23 THR A 44 -19.846 -0.042 16.225 1.00 1.40 H new ATOM 672 N TYR A 45 -19.689 -4.396 13.695 1.00 71.21 N ATOM 673 CA TYR A 45 -19.515 -5.278 12.547 1.00 50.22 C ATOM 674 C TYR A 45 -20.780 -5.322 11.697 1.00 11.11 C ATOM 675 O TYR A 45 -21.736 -6.026 12.023 1.00 32.41 O ATOM 676 CB TYR A 45 -19.150 -6.689 13.012 1.00 42.23 C ATOM 677 CG TYR A 45 -19.918 -7.141 14.233 1.00 1.03 C ATOM 678 CD1 TYR A 45 -21.076 -7.898 14.107 1.00 2.14 C ATOM 679 CD2 TYR A 45 -19.486 -6.812 15.511 1.00 73.12 C ATOM 680 CE1 TYR A 45 -21.782 -8.314 15.221 1.00 22.15 C ATOM 681 CE2 TYR A 45 -20.184 -7.224 16.630 1.00 63.35 C ATOM 682 CZ TYR A 45 -21.331 -7.974 16.479 1.00 2.03 C ATOM 683 OH TYR A 45 -22.031 -8.386 17.591 1.00 74.15 O ATOM 0 H TYR A 45 -20.421 -4.687 14.343 1.00 71.21 H new ATOM 0 HA TYR A 45 -18.703 -4.882 11.937 1.00 50.22 H new ATOM 0 HB2 TYR A 45 -19.333 -7.390 12.198 1.00 42.23 H new ATOM 0 HB3 TYR A 45 -18.083 -6.726 13.230 1.00 42.23 H new ATOM 0 HD1 TYR A 45 -21.431 -8.166 13.123 1.00 2.14 H new ATOM 0 HD2 TYR A 45 -18.589 -6.224 15.632 1.00 73.12 H new ATOM 0 HE1 TYR A 45 -22.681 -8.901 15.106 1.00 22.15 H new ATOM 0 HE2 TYR A 45 -19.833 -6.960 17.617 1.00 63.35 H new ATOM 0 HH TYR A 45 -21.580 -8.064 18.399 1.00 74.15 H new ATOM 693 N ASP A 46 -20.779 -4.565 10.605 1.00 55.01 N ATOM 694 CA ASP A 46 -21.926 -4.517 9.706 1.00 30.22 C ATOM 695 C ASP A 46 -21.561 -5.069 8.331 1.00 24.40 C ATOM 696 O ASP A 46 -21.148 -4.324 7.442 1.00 75.35 O ATOM 697 CB ASP A 46 -22.438 -3.082 9.573 1.00 4.11 C ATOM 698 CG ASP A 46 -23.031 -2.558 10.867 1.00 63.30 C ATOM 699 OD1 ASP A 46 -23.836 -1.606 10.807 1.00 43.02 O ATOM 700 OD2 ASP A 46 -22.690 -3.102 11.938 1.00 32.51 O1- ATOM 0 H ASP A 46 -19.996 -3.976 10.321 1.00 55.01 H new ATOM 0 HA ASP A 46 -22.715 -5.138 10.130 1.00 30.22 H new ATOM 0 HB2 ASP A 46 -21.618 -2.434 9.263 1.00 4.11 H new ATOM 0 HB3 ASP A 46 -23.192 -3.039 8.787 1.00 4.11 H new ATOM 705 N ASP A 47 -21.715 -6.378 8.165 1.00 64.35 N ATOM 706 CA ASP A 47 -21.401 -7.031 6.899 1.00 64.05 C ATOM 707 C ASP A 47 -22.419 -6.652 5.827 1.00 73.54 C ATOM 708 O ASP A 47 -22.122 -6.695 4.633 1.00 11.45 O ATOM 709 CB ASP A 47 -21.372 -8.549 7.077 1.00 74.42 C ATOM 710 CG ASP A 47 -20.197 -9.192 6.366 1.00 32.32 C ATOM 711 OD1 ASP A 47 -20.088 -9.029 5.132 1.00 63.11 O ATOM 712 OD2 ASP A 47 -19.386 -9.858 7.042 1.00 50.20 O1- ATOM 0 H ASP A 47 -22.055 -7.008 8.891 1.00 64.35 H new ATOM 0 HA ASP A 47 -20.416 -6.692 6.577 1.00 64.05 H new ATOM 0 HB2 ASP A 47 -21.324 -8.787 8.140 1.00 74.42 H new ATOM 0 HB3 ASP A 47 -22.301 -8.975 6.696 1.00 74.42 H new ATOM 717 N ALA A 48 -23.619 -6.281 6.261 1.00 23.23 N ATOM 718 CA ALA A 48 -24.679 -5.893 5.339 1.00 0.22 C ATOM 719 C ALA A 48 -24.221 -4.768 4.417 1.00 50.12 C ATOM 720 O ALA A 48 -24.679 -4.658 3.279 1.00 14.31 O ATOM 721 CB ALA A 48 -25.922 -5.475 6.109 1.00 22.11 C ATOM 0 H ALA A 48 -23.881 -6.241 7.246 1.00 23.23 H new ATOM 0 HA ALA A 48 -24.922 -6.757 4.721 1.00 0.22 H new ATOM 0 HB1 ALA A 48 -26.705 -5.188 5.407 1.00 22.11 H new ATOM 0 HB2 ALA A 48 -26.269 -6.309 6.719 1.00 22.11 H new ATOM 0 HB3 ALA A 48 -25.684 -4.628 6.753 1.00 22.11 H new ATOM 727 N THR A 49 -23.315 -3.932 4.916 1.00 50.11 N ATOM 728 CA THR A 49 -22.798 -2.814 4.138 1.00 53.35 C ATOM 729 C THR A 49 -21.277 -2.869 4.043 1.00 32.51 C ATOM 730 O THR A 49 -20.663 -2.095 3.309 1.00 1.35 O ATOM 731 CB THR A 49 -23.213 -1.463 4.751 1.00 71.34 C ATOM 732 OG1 THR A 49 -22.354 -1.138 5.849 1.00 40.24 O ATOM 733 CG2 THR A 49 -24.658 -1.506 5.226 1.00 70.23 C ATOM 0 H THR A 49 -22.925 -4.009 5.855 1.00 50.11 H new ATOM 0 HA THR A 49 -23.227 -2.898 3.139 1.00 53.35 H new ATOM 0 HB THR A 49 -23.122 -0.697 3.981 1.00 71.34 H new ATOM 0 HG1 THR A 49 -22.624 -0.277 6.232 1.00 40.24 H new ATOM 0 HG21 THR A 49 -24.929 -0.541 5.655 1.00 70.23 H new ATOM 0 HG22 THR A 49 -25.312 -1.724 4.382 1.00 70.23 H new ATOM 0 HG23 THR A 49 -24.770 -2.283 5.982 1.00 70.23 H new ATOM 741 N LYS A 50 -20.675 -3.790 4.787 1.00 1.54 N ATOM 742 CA LYS A 50 -19.226 -3.948 4.784 1.00 53.32 C ATOM 743 C LYS A 50 -18.541 -2.697 5.326 1.00 12.34 C ATOM 744 O LYS A 50 -17.612 -2.170 4.713 1.00 63.21 O ATOM 745 CB LYS A 50 -18.727 -4.243 3.368 1.00 21.43 C ATOM 746 CG LYS A 50 -19.484 -5.364 2.678 1.00 41.35 C ATOM 747 CD LYS A 50 -20.493 -4.822 1.679 1.00 45.41 C ATOM 748 CE LYS A 50 -20.828 -5.851 0.611 1.00 51.13 C ATOM 749 NZ LYS A 50 -22.096 -5.522 -0.098 1.00 23.15 N1+ ATOM 0 H LYS A 50 -21.169 -4.439 5.400 1.00 1.54 H new ATOM 0 HA LYS A 50 -18.976 -4.788 5.433 1.00 53.32 H new ATOM 0 HB2 LYS A 50 -18.808 -3.337 2.767 1.00 21.43 H new ATOM 0 HB3 LYS A 50 -17.669 -4.503 3.411 1.00 21.43 H new ATOM 0 HG2 LYS A 50 -18.779 -6.019 2.166 1.00 41.35 H new ATOM 0 HG3 LYS A 50 -19.998 -5.970 3.424 1.00 41.35 H new ATOM 0 HD2 LYS A 50 -21.403 -4.530 2.202 1.00 45.41 H new ATOM 0 HD3 LYS A 50 -20.094 -3.924 1.208 1.00 45.41 H new ATOM 0 HE2 LYS A 50 -20.012 -5.905 -0.110 1.00 51.13 H new ATOM 0 HE3 LYS A 50 -20.913 -6.836 1.070 1.00 51.13 H new ATOM 0 HZ1 LYS A 50 -22.289 -6.247 -0.818 1.00 23.15 H new ATOM 0 HZ2 LYS A 50 -22.879 -5.495 0.586 1.00 23.15 H new ATOM 0 HZ3 LYS A 50 -22.006 -4.593 -0.557 1.00 23.15 H new ATOM 763 N THR A 51 -19.004 -2.227 6.481 1.00 31.20 N ATOM 764 CA THR A 51 -18.436 -1.039 7.104 1.00 61.12 C ATOM 765 C THR A 51 -18.488 -1.139 8.625 1.00 62.14 C ATOM 766 O THR A 51 -19.491 -1.569 9.195 1.00 73.43 O ATOM 767 CB THR A 51 -19.175 0.238 6.659 1.00 32.52 C ATOM 768 OG1 THR A 51 -18.942 0.478 5.268 1.00 53.45 O ATOM 769 CG2 THR A 51 -18.716 1.440 7.471 1.00 12.04 C ATOM 0 H THR A 51 -19.771 -2.652 7.003 1.00 31.20 H new ATOM 0 HA THR A 51 -17.397 -0.979 6.781 1.00 61.12 H new ATOM 0 HB THR A 51 -20.242 0.092 6.828 1.00 32.52 H new ATOM 0 HG1 THR A 51 -19.416 1.290 4.992 1.00 53.45 H new ATOM 0 HG21 THR A 51 -19.251 2.329 7.139 1.00 12.04 H new ATOM 0 HG22 THR A 51 -18.922 1.266 8.527 1.00 12.04 H new ATOM 0 HG23 THR A 51 -17.645 1.587 7.330 1.00 12.04 H new ATOM 777 N PHE A 52 -17.402 -0.737 9.277 1.00 14.34 N ATOM 778 CA PHE A 52 -17.324 -0.782 10.733 1.00 35.52 C ATOM 779 C PHE A 52 -17.327 0.626 11.321 1.00 4.13 C ATOM 780 O PHE A 52 -16.563 1.492 10.894 1.00 71.20 O ATOM 781 CB PHE A 52 -16.063 -1.528 11.174 1.00 0.25 C ATOM 782 CG PHE A 52 -15.896 -2.866 10.512 1.00 60.12 C ATOM 783 CD1 PHE A 52 -16.968 -3.736 10.395 1.00 10.24 C ATOM 784 CD2 PHE A 52 -14.666 -3.254 10.007 1.00 61.13 C ATOM 785 CE1 PHE A 52 -16.818 -4.967 9.786 1.00 62.42 C ATOM 786 CE2 PHE A 52 -14.509 -4.483 9.396 1.00 33.12 C ATOM 787 CZ PHE A 52 -15.586 -5.341 9.286 1.00 13.01 C ATOM 0 H PHE A 52 -16.564 -0.377 8.821 1.00 14.34 H new ATOM 0 HA PHE A 52 -18.201 -1.314 11.103 1.00 35.52 H new ATOM 0 HB2 PHE A 52 -15.191 -0.912 10.955 1.00 0.25 H new ATOM 0 HB3 PHE A 52 -16.092 -1.667 12.255 1.00 0.25 H new ATOM 0 HD1 PHE A 52 -17.933 -3.448 10.785 1.00 10.24 H new ATOM 0 HD2 PHE A 52 -13.820 -2.588 10.092 1.00 61.13 H new ATOM 0 HE1 PHE A 52 -17.662 -5.635 9.701 1.00 62.42 H new ATOM 0 HE2 PHE A 52 -13.545 -4.773 9.005 1.00 33.12 H new ATOM 0 HZ PHE A 52 -15.465 -6.303 8.810 1.00 13.01 H new ATOM 797 N THR A 53 -18.194 0.848 12.304 1.00 25.50 N ATOM 798 CA THR A 53 -18.299 2.151 12.951 1.00 23.23 C ATOM 799 C THR A 53 -17.438 2.212 14.207 1.00 64.43 C ATOM 800 O THR A 53 -17.531 1.347 15.078 1.00 53.21 O ATOM 801 CB THR A 53 -19.757 2.476 13.325 1.00 3.34 C ATOM 802 OG1 THR A 53 -20.152 1.711 14.469 1.00 44.32 O ATOM 803 CG2 THR A 53 -20.694 2.179 12.163 1.00 1.21 C ATOM 0 H THR A 53 -18.834 0.143 12.670 1.00 25.50 H new ATOM 0 HA THR A 53 -17.942 2.890 12.234 1.00 23.23 H new ATOM 0 HB THR A 53 -19.819 3.539 13.559 1.00 3.34 H new ATOM 0 HG1 THR A 53 -19.370 1.539 15.034 1.00 44.32 H new ATOM 0 HG21 THR A 53 -21.718 2.417 12.451 1.00 1.21 H new ATOM 0 HG22 THR A 53 -20.410 2.785 11.302 1.00 1.21 H new ATOM 0 HG23 THR A 53 -20.626 1.123 11.902 1.00 1.21 H new ATOM 811 N VAL A 54 -16.600 3.240 14.295 1.00 50.04 N ATOM 812 CA VAL A 54 -15.723 3.415 15.445 1.00 0.11 C ATOM 813 C VAL A 54 -15.738 4.860 15.933 1.00 5.22 C ATOM 814 O VAL A 54 -15.835 5.795 15.137 1.00 64.20 O ATOM 815 CB VAL A 54 -14.274 3.011 15.115 1.00 41.40 C ATOM 816 CG1 VAL A 54 -13.367 3.245 16.313 1.00 55.03 C ATOM 817 CG2 VAL A 54 -14.216 1.558 14.666 1.00 22.45 C ATOM 0 H VAL A 54 -16.510 3.964 13.583 1.00 50.04 H new ATOM 0 HA VAL A 54 -16.102 2.764 16.233 1.00 0.11 H new ATOM 0 HB VAL A 54 -13.919 3.635 14.295 1.00 41.40 H new ATOM 0 HG11 VAL A 54 -12.348 2.954 16.060 1.00 55.03 H new ATOM 0 HG12 VAL A 54 -13.386 4.301 16.583 1.00 55.03 H new ATOM 0 HG13 VAL A 54 -13.716 2.649 17.156 1.00 55.03 H new ATOM 0 HG21 VAL A 54 -13.185 1.289 14.437 1.00 22.45 H new ATOM 0 HG22 VAL A 54 -14.590 0.916 15.463 1.00 22.45 H new ATOM 0 HG23 VAL A 54 -14.832 1.427 13.776 1.00 22.45 H new ATOM 827 N THR A 55 -15.639 5.037 17.247 1.00 24.12 N ATOM 828 CA THR A 55 -15.641 6.368 17.841 1.00 51.40 C ATOM 829 C THR A 55 -14.443 6.559 18.764 1.00 1.44 C ATOM 830 O THR A 55 -14.439 6.078 19.896 1.00 14.42 O ATOM 831 CB THR A 55 -16.935 6.625 18.637 1.00 32.05 C ATOM 832 OG1 THR A 55 -17.356 5.423 19.290 1.00 2.33 O ATOM 833 CG2 THR A 55 -18.042 7.126 17.722 1.00 20.14 C ATOM 0 H THR A 55 -15.556 4.275 17.920 1.00 24.12 H new ATOM 0 HA THR A 55 -15.581 7.082 17.020 1.00 51.40 H new ATOM 0 HB THR A 55 -16.729 7.390 19.385 1.00 32.05 H new ATOM 0 HG1 THR A 55 -18.178 5.596 19.795 1.00 2.33 H new ATOM 0 HG21 THR A 55 -18.946 7.300 18.306 1.00 20.14 H new ATOM 0 HG22 THR A 55 -17.730 8.057 17.249 1.00 20.14 H new ATOM 0 HG23 THR A 55 -18.245 6.380 16.954 1.00 20.14 H new ATOM 841 N GLU A 56 -13.430 7.267 18.273 1.00 31.22 N ATOM 842 CA GLU A 56 -12.227 7.521 19.055 1.00 32.51 C ATOM 843 C GLU A 56 -12.563 8.262 20.346 1.00 42.31 C ATOM 844 O GLU A 56 -12.763 7.646 21.393 1.00 65.50 O ATOM 845 CB GLU A 56 -11.221 8.333 18.236 1.00 43.41 C ATOM 846 CG GLU A 56 -9.795 8.232 18.749 1.00 11.32 C ATOM 847 CD GLU A 56 -9.552 9.095 19.973 1.00 22.31 C ATOM 848 OE1 GLU A 56 -10.320 10.058 20.180 1.00 40.24 O ATOM 849 OE2 GLU A 56 -8.594 8.809 20.721 1.00 43.53 O1- ATOM 0 H GLU A 56 -13.419 7.674 17.338 1.00 31.22 H new ATOM 0 HA GLU A 56 -11.783 6.559 19.313 1.00 32.51 H new ATOM 0 HB2 GLU A 56 -11.250 7.994 17.201 1.00 43.41 H new ATOM 0 HB3 GLU A 56 -11.525 9.380 18.237 1.00 43.41 H new ATOM 0 HG2 GLU A 56 -9.573 7.193 18.992 1.00 11.32 H new ATOM 0 HG3 GLU A 56 -9.106 8.528 17.958 1.00 11.32 H new TER 856 GLU A 56