USER MOD reduce.3.24.130724 H: found=0, std=0, add=419, rem=0, adj=15 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 49 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 51 THR OG1 : rot 180:sc= 0 USER MOD Set 2.1: A 44 THR OG1 : rot 150:sc= 1.26 USER MOD Set 2.2: A 53 THR OG1 : rot 180:sc= 1.12 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 4 LYS NZ :NH3+ 168:sc= -1.14 (180deg=-1.54) USER MOD Single : A 8 ASN : amide:sc= -1.7 X(o=-1.7,f=-1.9) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 THR OG1 : rot 180:sc= -0.118 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= 0.00748 USER MOD Single : A 18 THR OG1 : rot -110:sc= -0.345 USER MOD Single : A 25 THR OG1 : rot -80:sc= -0.604 USER MOD Single : A 28 LYS NZ :NH3+ -152:sc= -0.0562 (180deg=-0.531) 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=-0.00459 X(o=-0.0046,f=-0.0046) USER MOD Single : A 37 ASN : amide:sc= -1.69 K(o=-1.7,f=-4.3!) USER MOD Single : A 45 TYR OH : rot 180:sc= 0 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 THR OG1 : rot 180:sc= -0.228 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -10.802 -11.213 2.446 1.00 54.33 N ATOM 2 CA MET A 1 -11.914 -10.356 2.055 1.00 70.32 C ATOM 3 C MET A 1 -11.603 -8.892 2.349 1.00 42.42 C ATOM 4 O MET A 1 -10.763 -8.583 3.194 1.00 30.31 O ATOM 5 CB MET A 1 -13.190 -10.775 2.787 1.00 23.30 C ATOM 6 CG MET A 1 -14.411 -10.855 1.885 1.00 65.40 C ATOM 7 SD MET A 1 -15.600 -12.095 2.434 1.00 72.24 S ATOM 8 CE MET A 1 -16.179 -12.728 0.861 1.00 41.44 C ATOM 0 H1 MET A 1 -11.037 -12.204 2.236 1.00 54.33 H new ATOM 0 H2 MET A 1 -9.950 -10.940 1.916 1.00 54.33 H new ATOM 0 H3 MET A 1 -10.624 -11.108 3.465 1.00 54.33 H new ATOM 0 HA MET A 1 -12.066 -10.468 0.981 1.00 70.32 H new ATOM 0 HB2 MET A 1 -13.029 -11.747 3.253 1.00 23.30 H new ATOM 0 HB3 MET A 1 -13.388 -10.065 3.590 1.00 23.30 H new ATOM 0 HG2 MET A 1 -14.898 -9.880 1.852 1.00 65.40 H new ATOM 0 HG3 MET A 1 -14.093 -11.087 0.869 1.00 65.40 H new ATOM 0 HE1 MET A 1 -16.923 -13.506 1.033 1.00 41.44 H new ATOM 0 HE2 MET A 1 -16.628 -11.918 0.286 1.00 41.44 H new ATOM 0 HE3 MET A 1 -15.339 -13.145 0.305 1.00 41.44 H new ATOM 18 N THR A 2 -12.285 -7.993 1.645 1.00 61.21 N ATOM 19 CA THR A 2 -12.080 -6.562 1.830 1.00 52.34 C ATOM 20 C THR A 2 -13.146 -5.968 2.744 1.00 42.10 C ATOM 21 O THR A 2 -14.314 -6.352 2.686 1.00 15.54 O ATOM 22 CB THR A 2 -12.099 -5.813 0.484 1.00 50.01 C ATOM 23 OG1 THR A 2 -11.634 -4.471 0.664 1.00 75.32 O ATOM 24 CG2 THR A 2 -13.501 -5.796 -0.105 1.00 4.31 C ATOM 0 H THR A 2 -12.984 -8.231 0.942 1.00 61.21 H new ATOM 0 HA THR A 2 -11.100 -6.440 2.291 1.00 52.34 H new ATOM 0 HB THR A 2 -11.438 -6.335 -0.208 1.00 50.01 H new ATOM 0 HG1 THR A 2 -11.647 -4.002 -0.196 1.00 75.32 H new ATOM 0 HG21 THR A 2 -13.490 -5.262 -1.055 1.00 4.31 H new ATOM 0 HG22 THR A 2 -13.840 -6.819 -0.268 1.00 4.31 H new ATOM 0 HG23 THR A 2 -14.180 -5.295 0.585 1.00 4.31 H new ATOM 32 N PHE A 3 -12.735 -5.027 3.589 1.00 54.13 N ATOM 33 CA PHE A 3 -13.655 -4.379 4.517 1.00 1.40 C ATOM 34 C PHE A 3 -13.254 -2.926 4.755 1.00 22.51 C ATOM 35 O PHE A 3 -12.135 -2.519 4.442 1.00 13.10 O ATOM 36 CB PHE A 3 -13.689 -5.135 5.846 1.00 14.21 C ATOM 37 CG PHE A 3 -14.653 -6.287 5.857 1.00 72.14 C ATOM 38 CD1 PHE A 3 -14.236 -7.559 5.499 1.00 71.34 C ATOM 39 CD2 PHE A 3 -15.976 -6.098 6.224 1.00 35.14 C ATOM 40 CE1 PHE A 3 -15.120 -8.622 5.508 1.00 73.45 C ATOM 41 CE2 PHE A 3 -16.864 -7.157 6.235 1.00 64.13 C ATOM 42 CZ PHE A 3 -16.436 -8.420 5.875 1.00 4.10 C ATOM 0 H PHE A 3 -11.772 -4.697 3.650 1.00 54.13 H new ATOM 0 HA PHE A 3 -14.650 -4.395 4.073 1.00 1.40 H new ATOM 0 HB2 PHE A 3 -12.689 -5.507 6.069 1.00 14.21 H new ATOM 0 HB3 PHE A 3 -13.956 -4.441 6.643 1.00 14.21 H new ATOM 0 HD1 PHE A 3 -13.208 -7.722 5.210 1.00 71.34 H new ATOM 0 HD2 PHE A 3 -16.317 -5.112 6.504 1.00 35.14 H new ATOM 0 HE1 PHE A 3 -14.782 -9.609 5.228 1.00 73.45 H new ATOM 0 HE2 PHE A 3 -17.892 -6.997 6.525 1.00 64.13 H new ATOM 0 HZ PHE A 3 -17.129 -9.248 5.881 1.00 4.10 H new ATOM 52 N LYS A 4 -14.176 -2.147 5.311 1.00 74.43 N ATOM 53 CA LYS A 4 -13.922 -0.740 5.592 1.00 2.32 C ATOM 54 C LYS A 4 -14.209 -0.418 7.055 1.00 40.12 C ATOM 55 O LYS A 4 -15.298 -0.691 7.558 1.00 54.21 O ATOM 56 CB LYS A 4 -14.779 0.147 4.686 1.00 53.10 C ATOM 57 CG LYS A 4 -15.024 1.535 5.249 1.00 22.15 C ATOM 58 CD LYS A 4 -13.720 2.249 5.560 1.00 32.13 C ATOM 59 CE LYS A 4 -13.693 3.647 4.958 1.00 32.40 C ATOM 60 NZ LYS A 4 -13.053 3.661 3.614 1.00 0.13 N1+ ATOM 0 H LYS A 4 -15.107 -2.468 5.576 1.00 74.43 H new ATOM 0 HA LYS A 4 -12.869 -0.540 5.393 1.00 2.32 H new ATOM 0 HB2 LYS A 4 -14.292 0.239 3.715 1.00 53.10 H new ATOM 0 HB3 LYS A 4 -15.738 -0.341 4.516 1.00 53.10 H new ATOM 0 HG2 LYS A 4 -15.600 2.122 4.534 1.00 22.15 H new ATOM 0 HG3 LYS A 4 -15.624 1.460 6.156 1.00 22.15 H new ATOM 0 HD2 LYS A 4 -13.588 2.314 6.640 1.00 32.13 H new ATOM 0 HD3 LYS A 4 -12.884 1.668 5.171 1.00 32.13 H new ATOM 0 HE2 LYS A 4 -14.711 4.028 4.879 1.00 32.40 H new ATOM 0 HE3 LYS A 4 -13.152 4.319 5.625 1.00 32.40 H new ATOM 0 HZ1 LYS A 4 -13.233 4.576 3.153 1.00 0.13 H new ATOM 0 HZ2 LYS A 4 -12.028 3.520 3.716 1.00 0.13 H new ATOM 0 HZ3 LYS A 4 -13.451 2.897 3.032 1.00 0.13 H new ATOM 74 N ALA A 5 -13.224 0.168 7.731 1.00 1.31 N ATOM 75 CA ALA A 5 -13.373 0.531 9.136 1.00 20.13 C ATOM 76 C ALA A 5 -13.191 2.031 9.336 1.00 72.10 C ATOM 77 O ALA A 5 -12.116 2.574 9.083 1.00 44.43 O ATOM 78 CB ALA A 5 -12.379 -0.243 9.989 1.00 44.41 C ATOM 0 H ALA A 5 -12.316 0.401 7.329 1.00 1.31 H new ATOM 0 HA ALA A 5 -14.384 0.269 9.449 1.00 20.13 H new ATOM 0 HB1 ALA A 5 -12.501 0.038 11.035 1.00 44.41 H new ATOM 0 HB2 ALA A 5 -12.558 -1.312 9.877 1.00 44.41 H new ATOM 0 HB3 ALA A 5 -11.364 -0.010 9.667 1.00 44.41 H new ATOM 84 N ILE A 6 -14.248 2.695 9.792 1.00 24.33 N ATOM 85 CA ILE A 6 -14.203 4.132 10.027 1.00 34.43 C ATOM 86 C ILE A 6 -13.879 4.441 11.485 1.00 71.15 C ATOM 87 O ILE A 6 -14.345 3.753 12.394 1.00 60.22 O ATOM 88 CB ILE A 6 -15.538 4.805 9.656 1.00 15.43 C ATOM 89 CG1 ILE A 6 -15.731 4.800 8.137 1.00 2.31 C ATOM 90 CG2 ILE A 6 -15.583 6.227 10.195 1.00 3.22 C ATOM 91 CD1 ILE A 6 -16.282 3.496 7.603 1.00 51.13 C ATOM 0 H ILE A 6 -15.146 2.260 10.006 1.00 24.33 H new ATOM 0 HA ILE A 6 -13.414 4.531 9.389 1.00 34.43 H new ATOM 0 HB ILE A 6 -16.352 4.239 10.110 1.00 15.43 H new ATOM 0 HG12 ILE A 6 -16.406 5.610 7.862 1.00 2.31 H new ATOM 0 HG13 ILE A 6 -14.774 5.005 7.656 1.00 2.31 H new ATOM 0 HG21 ILE A 6 -16.533 6.689 9.924 1.00 3.22 H new ATOM 0 HG22 ILE A 6 -15.485 6.208 11.280 1.00 3.22 H new ATOM 0 HG23 ILE A 6 -14.764 6.804 9.767 1.00 3.22 H new ATOM 0 HD11 ILE A 6 -16.393 3.564 6.521 1.00 51.13 H new ATOM 0 HD12 ILE A 6 -15.597 2.684 7.847 1.00 51.13 H new ATOM 0 HD13 ILE A 6 -17.254 3.299 8.056 1.00 51.13 H new ATOM 103 N ILE A 7 -13.081 5.481 11.701 1.00 50.01 N ATOM 104 CA ILE A 7 -12.698 5.882 13.048 1.00 1.52 C ATOM 105 C ILE A 7 -13.098 7.328 13.326 1.00 63.33 C ATOM 106 O ILE A 7 -12.951 8.199 12.469 1.00 42.53 O ATOM 107 CB ILE A 7 -11.182 5.730 13.271 1.00 44.14 C ATOM 108 CG1 ILE A 7 -10.431 5.874 11.945 1.00 11.24 C ATOM 109 CG2 ILE A 7 -10.874 4.387 13.918 1.00 33.25 C ATOM 110 CD1 ILE A 7 -9.002 6.339 12.108 1.00 73.35 C ATOM 0 H ILE A 7 -12.687 6.061 10.960 1.00 50.01 H new ATOM 0 HA ILE A 7 -13.227 5.222 13.736 1.00 1.52 H new ATOM 0 HB ILE A 7 -10.848 6.520 13.943 1.00 44.14 H new ATOM 0 HG12 ILE A 7 -10.436 4.914 11.428 1.00 11.24 H new ATOM 0 HG13 ILE A 7 -10.964 6.581 11.310 1.00 11.24 H new ATOM 0 HG21 ILE A 7 -9.799 4.294 14.069 1.00 33.25 H new ATOM 0 HG22 ILE A 7 -11.383 4.321 14.880 1.00 33.25 H new ATOM 0 HG23 ILE A 7 -11.220 3.583 13.269 1.00 33.25 H new ATOM 0 HD11 ILE A 7 -8.531 6.419 11.128 1.00 73.35 H new ATOM 0 HD12 ILE A 7 -8.990 7.313 12.597 1.00 73.35 H new ATOM 0 HD13 ILE A 7 -8.453 5.621 12.717 1.00 73.35 H new ATOM 122 N ASN A 8 -13.602 7.576 14.529 1.00 53.54 N ATOM 123 CA ASN A 8 -14.023 8.916 14.921 1.00 30.01 C ATOM 124 C ASN A 8 -13.881 9.113 16.427 1.00 23.03 C ATOM 125 O ASN A 8 -14.098 8.187 17.209 1.00 71.10 O ATOM 126 CB ASN A 8 -15.473 9.162 14.498 1.00 42.13 C ATOM 127 CG ASN A 8 -15.665 9.045 12.999 1.00 20.43 C ATOM 128 OD1 ASN A 8 -15.041 9.768 12.224 1.00 31.30 O ATOM 129 ND2 ASN A 8 -16.535 8.131 12.584 1.00 21.14 N ATOM 0 H ASN A 8 -13.729 6.866 15.251 1.00 53.54 H new ATOM 0 HA ASN A 8 -13.377 9.634 14.416 1.00 30.01 H new ATOM 0 HB2 ASN A 8 -16.122 8.446 15.002 1.00 42.13 H new ATOM 0 HB3 ASN A 8 -15.780 10.155 14.825 1.00 42.13 H new ATOM 0 HD21 ASN A 8 -16.708 8.007 11.586 1.00 21.14 H new ATOM 0 HD22 ASN A 8 -17.030 7.553 13.263 1.00 21.14 H new ATOM 136 N GLY A 9 -13.513 10.326 16.829 1.00 44.13 N ATOM 137 CA GLY A 9 -13.348 10.623 18.239 1.00 24.53 C ATOM 138 C GLY A 9 -14.128 11.849 18.669 1.00 72.14 C ATOM 139 O GLY A 9 -15.041 12.291 17.970 1.00 32.05 O ATOM 0 H GLY A 9 -13.326 11.109 16.202 1.00 44.13 H new ATOM 0 HA2 GLY A 9 -13.672 9.765 18.828 1.00 24.53 H new ATOM 0 HA3 GLY A 9 -12.290 10.776 18.454 1.00 24.53 H new ATOM 143 N LYS A 10 -13.770 12.401 19.823 1.00 72.13 N ATOM 144 CA LYS A 10 -14.443 13.585 20.347 1.00 72.05 C ATOM 145 C LYS A 10 -14.174 14.799 19.464 1.00 63.11 C ATOM 146 O LYS A 10 -15.087 15.561 19.142 1.00 65.33 O ATOM 147 CB LYS A 10 -13.980 13.868 21.777 1.00 32.44 C ATOM 148 CG LYS A 10 -12.476 14.037 21.908 1.00 32.32 C ATOM 149 CD LYS A 10 -12.047 14.117 23.363 1.00 62.24 C ATOM 150 CE LYS A 10 -12.111 12.754 24.038 1.00 15.44 C ATOM 151 NZ LYS A 10 -11.362 12.738 25.326 1.00 31.41 N1+ ATOM 0 H LYS A 10 -13.017 12.048 20.414 1.00 72.13 H new ATOM 0 HA LYS A 10 -15.516 13.391 20.351 1.00 72.05 H new ATOM 0 HB2 LYS A 10 -14.471 14.772 22.137 1.00 32.44 H new ATOM 0 HB3 LYS A 10 -14.303 13.051 22.423 1.00 32.44 H new ATOM 0 HG2 LYS A 10 -11.972 13.200 21.425 1.00 32.32 H new ATOM 0 HG3 LYS A 10 -12.164 14.941 21.386 1.00 32.32 H new ATOM 0 HD2 LYS A 10 -11.031 14.507 23.423 1.00 62.24 H new ATOM 0 HD3 LYS A 10 -12.690 14.818 23.895 1.00 62.24 H new ATOM 0 HE2 LYS A 10 -13.152 12.487 24.220 1.00 15.44 H new ATOM 0 HE3 LYS A 10 -11.700 11.998 23.369 1.00 15.44 H new ATOM 0 HZ1 LYS A 10 -11.429 11.793 25.755 1.00 31.41 H new ATOM 0 HZ2 LYS A 10 -10.363 12.968 25.150 1.00 31.41 H new ATOM 0 HZ3 LYS A 10 -11.770 13.442 25.974 1.00 31.41 H new ATOM 165 N THR A 11 -12.915 14.973 19.072 1.00 52.24 N ATOM 166 CA THR A 11 -12.527 16.095 18.226 1.00 53.11 C ATOM 167 C THR A 11 -11.491 15.670 17.192 1.00 63.12 C ATOM 168 O THR A 11 -10.682 16.481 16.737 1.00 32.44 O ATOM 169 CB THR A 11 -11.956 17.257 19.060 1.00 23.21 C ATOM 170 OG1 THR A 11 -11.108 16.746 20.095 1.00 41.44 O ATOM 171 CG2 THR A 11 -13.076 18.081 19.676 1.00 21.24 C ATOM 0 H THR A 11 -12.147 14.351 19.327 1.00 52.24 H new ATOM 0 HA THR A 11 -13.429 16.433 17.716 1.00 53.11 H new ATOM 0 HB THR A 11 -11.375 17.900 18.399 1.00 23.21 H new ATOM 0 HG1 THR A 11 -10.747 17.491 20.620 1.00 41.44 H new ATOM 0 HG21 THR A 11 -12.649 18.896 20.261 1.00 21.24 H new ATOM 0 HG22 THR A 11 -13.703 18.492 18.885 1.00 21.24 H new ATOM 0 HG23 THR A 11 -13.680 17.447 20.325 1.00 21.24 H new ATOM 179 N LEU A 12 -11.520 14.394 16.821 1.00 13.13 N ATOM 180 CA LEU A 12 -10.583 13.860 15.839 1.00 70.51 C ATOM 181 C LEU A 12 -11.313 13.045 14.777 1.00 2.31 C ATOM 182 O LEU A 12 -12.195 12.244 15.090 1.00 72.25 O ATOM 183 CB LEU A 12 -9.528 12.994 16.529 1.00 31.31 C ATOM 184 CG LEU A 12 -10.004 12.202 17.748 1.00 44.23 C ATOM 185 CD1 LEU A 12 -9.532 10.758 17.663 1.00 31.23 C ATOM 186 CD2 LEU A 12 -9.509 12.851 19.032 1.00 45.32 C ATOM 0 H LEU A 12 -12.183 13.710 17.186 1.00 13.13 H new ATOM 0 HA LEU A 12 -10.090 14.700 15.350 1.00 70.51 H new ATOM 0 HB2 LEU A 12 -9.128 12.292 15.798 1.00 31.31 H new ATOM 0 HB3 LEU A 12 -8.704 13.637 16.837 1.00 31.31 H new ATOM 0 HG LEU A 12 -11.094 12.207 17.758 1.00 44.23 H new ATOM 0 HD11 LEU A 12 -9.880 10.209 18.538 1.00 31.23 H new ATOM 0 HD12 LEU A 12 -9.935 10.296 16.762 1.00 31.23 H new ATOM 0 HD13 LEU A 12 -8.443 10.733 17.628 1.00 31.23 H new ATOM 0 HD21 LEU A 12 -9.857 12.274 19.889 1.00 45.32 H new ATOM 0 HD22 LEU A 12 -8.419 12.876 19.030 1.00 45.32 H new ATOM 0 HD23 LEU A 12 -9.896 13.868 19.098 1.00 45.32 H new ATOM 198 N LYS A 13 -10.939 13.251 13.519 1.00 52.41 N ATOM 199 CA LYS A 13 -11.554 12.532 12.409 1.00 33.25 C ATOM 200 C LYS A 13 -10.823 11.222 12.137 1.00 62.21 C ATOM 201 O LYS A 13 -9.785 10.943 12.735 1.00 61.54 O ATOM 202 CB LYS A 13 -11.553 13.401 11.149 1.00 15.33 C ATOM 203 CG LYS A 13 -12.762 14.313 11.038 1.00 21.25 C ATOM 204 CD LYS A 13 -12.555 15.610 11.801 1.00 30.31 C ATOM 205 CE LYS A 13 -13.737 16.552 11.631 1.00 3.24 C ATOM 206 NZ LYS A 13 -13.725 17.644 12.644 1.00 44.42 N1+ ATOM 0 H LYS A 13 -10.212 13.911 13.242 1.00 52.41 H new ATOM 0 HA LYS A 13 -12.583 12.302 12.684 1.00 33.25 H new ATOM 0 HB2 LYS A 13 -10.648 14.008 11.138 1.00 15.33 H new ATOM 0 HB3 LYS A 13 -11.514 12.755 10.272 1.00 15.33 H new ATOM 0 HG2 LYS A 13 -12.956 14.534 9.989 1.00 21.25 H new ATOM 0 HG3 LYS A 13 -13.643 13.800 11.424 1.00 21.25 H new ATOM 0 HD2 LYS A 13 -12.412 15.392 12.859 1.00 30.31 H new ATOM 0 HD3 LYS A 13 -11.646 16.098 11.450 1.00 30.31 H new ATOM 0 HE2 LYS A 13 -13.716 16.984 10.631 1.00 3.24 H new ATOM 0 HE3 LYS A 13 -14.666 15.988 11.715 1.00 3.24 H new ATOM 0 HZ1 LYS A 13 -14.546 18.265 12.495 1.00 44.42 H new ATOM 0 HZ2 LYS A 13 -13.770 17.233 13.598 1.00 44.42 H new ATOM 0 HZ3 LYS A 13 -12.850 18.198 12.547 1.00 44.42 H new ATOM 220 N GLY A 14 -11.373 10.420 11.230 1.00 52.12 N ATOM 221 CA GLY A 14 -10.758 9.149 10.894 1.00 23.22 C ATOM 222 C GLY A 14 -11.457 8.453 9.743 1.00 2.14 C ATOM 223 O GLY A 14 -12.679 8.533 9.611 1.00 65.40 O ATOM 0 H GLY A 14 -12.233 10.628 10.722 1.00 52.12 H new ATOM 0 HA2 GLY A 14 -9.712 9.312 10.634 1.00 23.22 H new ATOM 0 HA3 GLY A 14 -10.772 8.500 11.769 1.00 23.22 H new ATOM 227 N GLU A 15 -10.682 7.769 8.906 1.00 14.50 N ATOM 228 CA GLU A 15 -11.235 7.060 7.760 1.00 63.23 C ATOM 229 C GLU A 15 -10.160 6.232 7.062 1.00 22.40 C ATOM 230 O GLU A 15 -9.146 6.764 6.608 1.00 63.53 O ATOM 231 CB GLU A 15 -11.855 8.049 6.770 1.00 32.43 C ATOM 232 CG GLU A 15 -10.983 9.262 6.495 1.00 62.44 C ATOM 233 CD GLU A 15 -11.495 10.099 5.339 1.00 41.31 C ATOM 234 OE1 GLU A 15 -11.730 9.529 4.253 1.00 71.35 O ATOM 235 OE2 GLU A 15 -11.661 11.323 5.520 1.00 20.14 O1- ATOM 0 H GLU A 15 -9.669 7.692 9.001 1.00 14.50 H new ATOM 0 HA GLU A 15 -12.011 6.386 8.123 1.00 63.23 H new ATOM 0 HB2 GLU A 15 -12.053 7.534 5.830 1.00 32.43 H new ATOM 0 HB3 GLU A 15 -12.817 8.384 7.158 1.00 32.43 H new ATOM 0 HG2 GLU A 15 -10.933 9.880 7.392 1.00 62.44 H new ATOM 0 HG3 GLU A 15 -9.967 8.933 6.278 1.00 62.44 H new ATOM 242 N THR A 16 -10.388 4.924 6.980 1.00 22.52 N ATOM 243 CA THR A 16 -9.440 4.021 6.340 1.00 32.40 C ATOM 244 C THR A 16 -10.068 2.657 6.082 1.00 52.24 C ATOM 245 O THR A 16 -11.061 2.289 6.711 1.00 23.52 O ATOM 246 CB THR A 16 -8.174 3.837 7.198 1.00 13.15 C ATOM 247 OG1 THR A 16 -8.468 4.115 8.572 1.00 11.32 O ATOM 248 CG2 THR A 16 -7.057 4.751 6.718 1.00 11.44 C ATOM 0 H THR A 16 -11.222 4.467 7.349 1.00 22.52 H new ATOM 0 HA THR A 16 -9.163 4.475 5.389 1.00 32.40 H new ATOM 0 HB THR A 16 -7.843 2.803 7.100 1.00 13.15 H new ATOM 0 HG1 THR A 16 -7.658 3.994 9.111 1.00 11.32 H new ATOM 0 HG21 THR A 16 -6.174 4.603 7.339 1.00 11.44 H new ATOM 0 HG22 THR A 16 -6.815 4.516 5.681 1.00 11.44 H new ATOM 0 HG23 THR A 16 -7.381 5.789 6.789 1.00 11.44 H new ATOM 256 N THR A 17 -9.484 1.908 5.151 1.00 11.23 N ATOM 257 CA THR A 17 -9.987 0.584 4.809 1.00 14.12 C ATOM 258 C THR A 17 -9.068 -0.508 5.343 1.00 70.32 C ATOM 259 O THR A 17 -7.888 -0.271 5.601 1.00 33.44 O ATOM 260 CB THR A 17 -10.135 0.415 3.285 1.00 71.03 C ATOM 261 OG1 THR A 17 -9.283 1.344 2.605 1.00 44.12 O ATOM 262 CG2 THR A 17 -11.577 0.633 2.853 1.00 3.43 C ATOM 0 H THR A 17 -8.662 2.197 4.621 1.00 11.23 H new ATOM 0 HA THR A 17 -10.968 0.489 5.274 1.00 14.12 H new ATOM 0 HB THR A 17 -9.845 -0.603 3.025 1.00 71.03 H new ATOM 0 HG1 THR A 17 -9.381 1.230 1.637 1.00 44.12 H new ATOM 0 HG21 THR A 17 -11.656 0.508 1.773 1.00 3.43 H new ATOM 0 HG22 THR A 17 -12.220 -0.094 3.350 1.00 3.43 H new ATOM 0 HG23 THR A 17 -11.890 1.641 3.126 1.00 3.43 H new ATOM 270 N THR A 18 -9.616 -1.709 5.506 1.00 13.41 N ATOM 271 CA THR A 18 -8.845 -2.838 6.010 1.00 41.41 C ATOM 272 C THR A 18 -9.514 -4.162 5.657 1.00 32.04 C ATOM 273 O THR A 18 -10.691 -4.369 5.950 1.00 23.54 O ATOM 274 CB THR A 18 -8.665 -2.759 7.538 1.00 61.12 C ATOM 275 OG1 THR A 18 -7.916 -3.887 8.002 1.00 4.23 O ATOM 276 CG2 THR A 18 -10.013 -2.714 8.241 1.00 2.15 C ATOM 0 H THR A 18 -10.591 -1.924 5.296 1.00 13.41 H new ATOM 0 HA THR A 18 -7.866 -2.789 5.533 1.00 41.41 H new ATOM 0 HB THR A 18 -8.122 -1.843 7.770 1.00 61.12 H new ATOM 0 HG1 THR A 18 -8.503 -4.480 8.516 1.00 4.23 H new ATOM 0 HG21 THR A 18 -9.860 -2.658 9.319 1.00 2.15 H new ATOM 0 HG22 THR A 18 -10.568 -1.837 7.908 1.00 2.15 H new ATOM 0 HG23 THR A 18 -10.579 -3.614 8.001 1.00 2.15 H new ATOM 284 N GLU A 19 -8.755 -5.053 5.028 1.00 1.30 N ATOM 285 CA GLU A 19 -9.278 -6.357 4.635 1.00 15.24 C ATOM 286 C GLU A 19 -9.434 -7.269 5.849 1.00 21.24 C ATOM 287 O GLU A 19 -8.589 -7.279 6.743 1.00 40.14 O ATOM 288 CB GLU A 19 -8.353 -7.013 3.608 1.00 74.51 C ATOM 289 CG GLU A 19 -8.514 -6.459 2.202 1.00 54.53 C ATOM 290 CD GLU A 19 -7.226 -6.509 1.404 1.00 32.41 C ATOM 291 OE1 GLU A 19 -7.130 -7.350 0.486 1.00 43.23 O ATOM 292 OE2 GLU A 19 -6.315 -5.706 1.696 1.00 72.43 O1- ATOM 0 H GLU A 19 -7.778 -4.897 4.780 1.00 1.30 H new ATOM 0 HA GLU A 19 -10.260 -6.206 4.186 1.00 15.24 H new ATOM 0 HB2 GLU A 19 -7.319 -6.880 3.926 1.00 74.51 H new ATOM 0 HB3 GLU A 19 -8.546 -8.086 3.591 1.00 74.51 H new ATOM 0 HG2 GLU A 19 -9.284 -7.026 1.678 1.00 54.53 H new ATOM 0 HG3 GLU A 19 -8.861 -5.427 2.260 1.00 54.53 H new ATOM 299 N ALA A 20 -10.521 -8.032 5.872 1.00 5.32 N ATOM 300 CA ALA A 20 -10.789 -8.948 6.974 1.00 41.31 C ATOM 301 C ALA A 20 -11.379 -10.259 6.468 1.00 71.33 C ATOM 302 O ALA A 20 -11.964 -10.312 5.386 1.00 30.03 O ATOM 303 CB ALA A 20 -11.727 -8.300 7.983 1.00 53.42 C ATOM 0 H ALA A 20 -11.231 -8.034 5.140 1.00 5.32 H new ATOM 0 HA ALA A 20 -9.842 -9.172 7.465 1.00 41.31 H new ATOM 0 HB1 ALA A 20 -11.919 -8.995 8.800 1.00 53.42 H new ATOM 0 HB2 ALA A 20 -11.267 -7.394 8.377 1.00 53.42 H new ATOM 0 HB3 ALA A 20 -12.668 -8.046 7.494 1.00 53.42 H new ATOM 309 N VAL A 21 -11.219 -11.318 7.256 1.00 31.14 N ATOM 310 CA VAL A 21 -11.736 -12.631 6.887 1.00 60.33 C ATOM 311 C VAL A 21 -12.745 -13.132 7.914 1.00 54.12 C ATOM 312 O VAL A 21 -13.680 -13.858 7.576 1.00 12.20 O ATOM 313 CB VAL A 21 -10.601 -13.664 6.754 1.00 14.21 C ATOM 314 CG1 VAL A 21 -9.889 -13.850 8.084 1.00 72.30 C ATOM 315 CG2 VAL A 21 -11.144 -14.988 6.240 1.00 75.05 C ATOM 0 H VAL A 21 -10.736 -11.292 8.154 1.00 31.14 H new ATOM 0 HA VAL A 21 -12.229 -12.517 5.922 1.00 60.33 H new ATOM 0 HB VAL A 21 -9.876 -13.290 6.031 1.00 14.21 H new ATOM 0 HG11 VAL A 21 -9.091 -14.583 7.970 1.00 72.30 H new ATOM 0 HG12 VAL A 21 -9.465 -12.899 8.406 1.00 72.30 H new ATOM 0 HG13 VAL A 21 -10.600 -14.201 8.831 1.00 72.30 H new ATOM 0 HG21 VAL A 21 -10.329 -15.706 6.152 1.00 75.05 H new ATOM 0 HG22 VAL A 21 -11.890 -15.370 6.936 1.00 75.05 H new ATOM 0 HG23 VAL A 21 -11.603 -14.838 5.263 1.00 75.05 H new ATOM 325 N ASP A 22 -12.551 -12.739 9.168 1.00 21.41 N ATOM 326 CA ASP A 22 -13.446 -13.146 10.244 1.00 53.34 C ATOM 327 C ASP A 22 -13.792 -11.962 11.142 1.00 72.14 C ATOM 328 O ASP A 22 -13.248 -10.871 10.982 1.00 22.13 O ATOM 329 CB ASP A 22 -12.806 -14.260 11.074 1.00 33.12 C ATOM 330 CG ASP A 22 -12.948 -15.623 10.424 1.00 22.14 C ATOM 331 OD1 ASP A 22 -12.541 -15.766 9.252 1.00 55.43 O ATOM 332 OD2 ASP A 22 -13.466 -16.545 11.087 1.00 23.42 O1- ATOM 0 H ASP A 22 -11.781 -12.139 9.464 1.00 21.41 H new ATOM 0 HA ASP A 22 -14.366 -13.519 9.795 1.00 53.34 H new ATOM 0 HB2 ASP A 22 -11.749 -14.039 11.219 1.00 33.12 H new ATOM 0 HB3 ASP A 22 -13.266 -14.282 12.062 1.00 33.12 H new ATOM 337 N ALA A 23 -14.702 -12.186 12.084 1.00 70.44 N ATOM 338 CA ALA A 23 -15.121 -11.139 13.007 1.00 33.23 C ATOM 339 C ALA A 23 -13.963 -10.694 13.893 1.00 61.22 C ATOM 340 O ALA A 23 -13.935 -9.560 14.371 1.00 2.11 O ATOM 341 CB ALA A 23 -16.286 -11.619 13.857 1.00 15.02 C ATOM 0 H ALA A 23 -15.163 -13.084 12.228 1.00 70.44 H new ATOM 0 HA ALA A 23 -15.446 -10.280 12.420 1.00 33.23 H new ATOM 0 HB1 ALA A 23 -16.588 -10.826 14.541 1.00 15.02 H new ATOM 0 HB2 ALA A 23 -17.124 -11.880 13.211 1.00 15.02 H new ATOM 0 HB3 ALA A 23 -15.982 -12.496 14.429 1.00 15.02 H new ATOM 347 N ALA A 24 -13.010 -11.594 14.109 1.00 11.33 N ATOM 348 CA ALA A 24 -11.849 -11.294 14.938 1.00 2.34 C ATOM 349 C ALA A 24 -10.745 -10.634 14.118 1.00 25.32 C ATOM 350 O ALA A 24 -9.912 -9.902 14.654 1.00 1.02 O ATOM 351 CB ALA A 24 -11.331 -12.561 15.602 1.00 14.44 C ATOM 0 H ALA A 24 -13.019 -12.537 13.721 1.00 11.33 H new ATOM 0 HA ALA A 24 -12.159 -10.593 15.713 1.00 2.34 H new ATOM 0 HB1 ALA A 24 -10.464 -12.321 16.218 1.00 14.44 H new ATOM 0 HB2 ALA A 24 -12.113 -12.989 16.228 1.00 14.44 H new ATOM 0 HB3 ALA A 24 -11.044 -13.282 14.836 1.00 14.44 H new ATOM 357 N THR A 25 -10.744 -10.898 12.815 1.00 32.31 N ATOM 358 CA THR A 25 -9.741 -10.333 11.922 1.00 43.24 C ATOM 359 C THR A 25 -9.828 -8.810 11.891 1.00 13.41 C ATOM 360 O THR A 25 -8.809 -8.121 11.869 1.00 73.23 O ATOM 361 CB THR A 25 -9.897 -10.874 10.488 1.00 31.24 C ATOM 362 OG1 THR A 25 -10.077 -12.294 10.517 1.00 53.14 O ATOM 363 CG2 THR A 25 -8.678 -10.529 9.644 1.00 62.42 C ATOM 0 H THR A 25 -11.427 -11.500 12.355 1.00 32.31 H new ATOM 0 HA THR A 25 -8.767 -10.631 12.311 1.00 43.24 H new ATOM 0 HB THR A 25 -10.774 -10.406 10.040 1.00 31.24 H new ATOM 0 HG1 THR A 25 -9.207 -12.732 10.627 1.00 53.14 H new ATOM 0 HG21 THR A 25 -8.811 -10.921 8.636 1.00 62.42 H new ATOM 0 HG22 THR A 25 -8.561 -9.446 9.600 1.00 62.42 H new ATOM 0 HG23 THR A 25 -7.788 -10.972 10.091 1.00 62.42 H new ATOM 371 N ALA A 26 -11.052 -8.293 11.889 1.00 63.14 N ATOM 372 CA ALA A 26 -11.271 -6.852 11.865 1.00 13.33 C ATOM 373 C ALA A 26 -11.131 -6.250 13.259 1.00 72.14 C ATOM 374 O ALA A 26 -10.877 -5.056 13.406 1.00 44.40 O ATOM 375 CB ALA A 26 -12.644 -6.537 11.288 1.00 71.03 C ATOM 0 H ALA A 26 -11.906 -8.850 11.904 1.00 63.14 H new ATOM 0 HA ALA A 26 -10.508 -6.405 11.227 1.00 13.33 H new ATOM 0 HB1 ALA A 26 -12.795 -5.458 11.276 1.00 71.03 H new ATOM 0 HB2 ALA A 26 -12.709 -6.924 10.271 1.00 71.03 H new ATOM 0 HB3 ALA A 26 -13.413 -7.004 11.903 1.00 71.03 H new ATOM 381 N GLU A 27 -11.300 -7.087 14.279 1.00 12.13 N ATOM 382 CA GLU A 27 -11.193 -6.636 15.661 1.00 20.51 C ATOM 383 C GLU A 27 -9.735 -6.584 16.106 1.00 41.13 C ATOM 384 O GLU A 27 -9.326 -5.674 16.828 1.00 13.20 O ATOM 385 CB GLU A 27 -11.988 -7.561 16.586 1.00 71.14 C ATOM 386 CG GLU A 27 -11.714 -7.328 18.062 1.00 52.10 C ATOM 387 CD GLU A 27 -12.912 -7.646 18.935 1.00 61.20 C ATOM 388 OE1 GLU A 27 -13.058 -7.005 19.997 1.00 65.13 O ATOM 389 OE2 GLU A 27 -13.703 -8.535 18.557 1.00 64.23 O1- ATOM 0 H GLU A 27 -11.511 -8.079 14.174 1.00 12.13 H new ATOM 0 HA GLU A 27 -11.608 -5.630 15.721 1.00 20.51 H new ATOM 0 HB2 GLU A 27 -13.052 -7.423 16.397 1.00 71.14 H new ATOM 0 HB3 GLU A 27 -11.752 -8.596 16.340 1.00 71.14 H new ATOM 0 HG2 GLU A 27 -10.869 -7.943 18.372 1.00 52.10 H new ATOM 0 HG3 GLU A 27 -11.424 -6.288 18.214 1.00 52.10 H new ATOM 396 N LYS A 28 -8.955 -7.568 15.671 1.00 13.41 N ATOM 397 CA LYS A 28 -7.542 -7.636 16.022 1.00 75.42 C ATOM 398 C LYS A 28 -6.736 -6.601 15.241 1.00 11.53 C ATOM 399 O LYS A 28 -5.814 -5.986 15.776 1.00 51.34 O ATOM 400 CB LYS A 28 -6.993 -9.038 15.747 1.00 40.34 C ATOM 401 CG LYS A 28 -7.074 -9.446 14.286 1.00 71.24 C ATOM 402 CD LYS A 28 -5.784 -9.135 13.548 1.00 62.53 C ATOM 403 CE LYS A 28 -5.185 -10.384 12.920 1.00 52.04 C ATOM 404 NZ LYS A 28 -4.925 -11.444 13.933 1.00 2.51 N1+ ATOM 0 H LYS A 28 -9.278 -8.330 15.074 1.00 13.41 H new ATOM 0 HA LYS A 28 -7.447 -7.418 17.086 1.00 75.42 H new ATOM 0 HB2 LYS A 28 -5.953 -9.082 16.071 1.00 40.34 H new ATOM 0 HB3 LYS A 28 -7.545 -9.760 16.349 1.00 40.34 H new ATOM 0 HG2 LYS A 28 -7.286 -10.513 14.217 1.00 71.24 H new ATOM 0 HG3 LYS A 28 -7.903 -8.925 13.807 1.00 71.24 H new ATOM 0 HD2 LYS A 28 -5.977 -8.394 12.773 1.00 62.53 H new ATOM 0 HD3 LYS A 28 -5.066 -8.694 14.239 1.00 62.53 H new ATOM 0 HE2 LYS A 28 -5.863 -10.768 12.158 1.00 52.04 H new ATOM 0 HE3 LYS A 28 -4.253 -10.126 12.417 1.00 52.04 H new ATOM 0 HZ1 LYS A 28 -4.135 -12.041 13.616 1.00 2.51 H new ATOM 0 HZ2 LYS A 28 -4.682 -11.003 14.843 1.00 2.51 H new ATOM 0 HZ3 LYS A 28 -5.777 -12.030 14.049 1.00 2.51 H new ATOM 418 N VAL A 29 -7.091 -6.414 13.974 1.00 20.31 N ATOM 419 CA VAL A 29 -6.404 -5.453 13.121 1.00 31.12 C ATOM 420 C VAL A 29 -6.418 -4.061 13.740 1.00 21.11 C ATOM 421 O VAL A 29 -5.575 -3.220 13.425 1.00 45.34 O ATOM 422 CB VAL A 29 -7.042 -5.388 11.721 1.00 31.52 C ATOM 423 CG1 VAL A 29 -8.347 -4.608 11.765 1.00 21.12 C ATOM 424 CG2 VAL A 29 -6.075 -4.769 10.723 1.00 22.55 C ATOM 0 H VAL A 29 -7.851 -6.916 13.516 1.00 20.31 H new ATOM 0 HA VAL A 29 -5.373 -5.794 13.026 1.00 31.12 H new ATOM 0 HB VAL A 29 -7.264 -6.404 11.394 1.00 31.52 H new ATOM 0 HG11 VAL A 29 -8.783 -4.572 10.767 1.00 21.12 H new ATOM 0 HG12 VAL A 29 -9.041 -5.098 12.447 1.00 21.12 H new ATOM 0 HG13 VAL A 29 -8.153 -3.593 12.112 1.00 21.12 H new ATOM 0 HG21 VAL A 29 -6.542 -4.731 9.739 1.00 22.55 H new ATOM 0 HG22 VAL A 29 -5.819 -3.759 11.043 1.00 22.55 H new ATOM 0 HG23 VAL A 29 -5.169 -5.373 10.671 1.00 22.55 H new ATOM 434 N PHE A 30 -7.383 -3.821 14.623 1.00 40.52 N ATOM 435 CA PHE A 30 -7.508 -2.529 15.287 1.00 51.54 C ATOM 436 C PHE A 30 -6.401 -2.338 16.319 1.00 75.41 C ATOM 437 O PHE A 30 -6.064 -1.212 16.683 1.00 44.42 O ATOM 438 CB PHE A 30 -8.877 -2.410 15.961 1.00 13.42 C ATOM 439 CG PHE A 30 -9.923 -1.779 15.087 1.00 71.25 C ATOM 440 CD1 PHE A 30 -9.774 -0.476 14.637 1.00 40.22 C ATOM 441 CD2 PHE A 30 -11.055 -2.487 14.717 1.00 12.40 C ATOM 442 CE1 PHE A 30 -10.734 0.107 13.831 1.00 13.41 C ATOM 443 CE2 PHE A 30 -12.017 -1.908 13.912 1.00 65.12 C ATOM 444 CZ PHE A 30 -11.859 -0.609 13.470 1.00 53.43 C ATOM 0 H PHE A 30 -8.089 -4.505 14.895 1.00 40.52 H new ATOM 0 HA PHE A 30 -7.413 -1.749 14.532 1.00 51.54 H new ATOM 0 HB2 PHE A 30 -9.214 -3.403 16.258 1.00 13.42 H new ATOM 0 HB3 PHE A 30 -8.774 -1.822 16.873 1.00 13.42 H new ATOM 0 HD1 PHE A 30 -8.898 0.090 14.919 1.00 40.22 H new ATOM 0 HD2 PHE A 30 -11.187 -3.502 15.061 1.00 12.40 H new ATOM 0 HE1 PHE A 30 -10.605 1.121 13.484 1.00 13.41 H new ATOM 0 HE2 PHE A 30 -12.893 -2.472 13.628 1.00 65.12 H new ATOM 0 HZ PHE A 30 -12.613 -0.154 12.844 1.00 53.43 H new ATOM 454 N LYS A 31 -5.840 -3.448 16.787 1.00 50.12 N ATOM 455 CA LYS A 31 -4.770 -3.405 17.778 1.00 43.21 C ATOM 456 C LYS A 31 -3.673 -2.435 17.351 1.00 22.14 C ATOM 457 O LYS A 31 -3.035 -1.799 18.190 1.00 12.10 O ATOM 458 CB LYS A 31 -4.181 -4.802 17.982 1.00 74.23 C ATOM 459 CG LYS A 31 -3.287 -5.258 16.842 1.00 72.11 C ATOM 460 CD LYS A 31 -1.834 -4.885 17.088 1.00 23.52 C ATOM 461 CE LYS A 31 -1.042 -6.062 17.637 1.00 2.31 C ATOM 462 NZ LYS A 31 0.390 -5.716 17.849 1.00 3.21 N1+ ATOM 0 H LYS A 31 -6.108 -4.388 16.496 1.00 50.12 H new ATOM 0 HA LYS A 31 -5.193 -3.055 18.720 1.00 43.21 H new ATOM 0 HB2 LYS A 31 -3.608 -4.814 18.909 1.00 74.23 H new ATOM 0 HB3 LYS A 31 -4.995 -5.516 18.102 1.00 74.23 H new ATOM 0 HG2 LYS A 31 -3.371 -6.338 16.723 1.00 72.11 H new ATOM 0 HG3 LYS A 31 -3.626 -4.807 15.910 1.00 72.11 H new ATOM 0 HD2 LYS A 31 -1.382 -4.544 16.157 1.00 23.52 H new ATOM 0 HD3 LYS A 31 -1.785 -4.053 17.790 1.00 23.52 H new ATOM 0 HE2 LYS A 31 -1.481 -6.386 18.581 1.00 2.31 H new ATOM 0 HE3 LYS A 31 -1.114 -6.902 16.946 1.00 2.31 H new ATOM 0 HZ1 LYS A 31 0.895 -6.544 18.224 1.00 3.21 H new ATOM 0 HZ2 LYS A 31 0.816 -5.431 16.944 1.00 3.21 H new ATOM 0 HZ3 LYS A 31 0.461 -4.931 18.528 1.00 3.21 H new ATOM 476 N GLN A 32 -3.460 -2.327 16.044 1.00 74.44 N ATOM 477 CA GLN A 32 -2.439 -1.434 15.508 1.00 71.41 C ATOM 478 C GLN A 32 -3.002 -0.034 15.290 1.00 34.53 C ATOM 479 O GLN A 32 -2.288 0.961 15.427 1.00 74.42 O ATOM 480 CB GLN A 32 -1.889 -1.987 14.192 1.00 63.33 C ATOM 481 CG GLN A 32 -0.986 -1.012 13.453 1.00 50.55 C ATOM 482 CD GLN A 32 -0.341 -1.627 12.227 1.00 32.25 C ATOM 483 OE1 GLN A 32 -0.878 -1.547 11.122 1.00 41.13 O ATOM 484 NE2 GLN A 32 0.818 -2.247 12.416 1.00 41.40 N ATOM 0 H GLN A 32 -3.980 -2.846 15.337 1.00 74.44 H new ATOM 0 HA GLN A 32 -1.628 -1.371 16.234 1.00 71.41 H new ATOM 0 HB2 GLN A 32 -1.332 -2.902 14.396 1.00 63.33 H new ATOM 0 HB3 GLN A 32 -2.723 -2.259 13.545 1.00 63.33 H new ATOM 0 HG2 GLN A 32 -1.567 -0.140 13.154 1.00 50.55 H new ATOM 0 HG3 GLN A 32 -0.208 -0.659 14.130 1.00 50.55 H new ATOM 0 HE21 GLN A 32 1.227 -2.289 13.349 1.00 41.40 H new ATOM 0 HE22 GLN A 32 1.299 -2.681 11.628 1.00 41.40 H new ATOM 493 N TYR A 33 -4.284 0.037 14.951 1.00 74.02 N ATOM 494 CA TYR A 33 -4.941 1.316 14.710 1.00 35.31 C ATOM 495 C TYR A 33 -5.072 2.113 16.005 1.00 72.35 C ATOM 496 O TYR A 33 -4.655 3.268 16.081 1.00 4.44 O ATOM 497 CB TYR A 33 -6.323 1.095 14.093 1.00 61.32 C ATOM 498 CG TYR A 33 -6.296 0.932 12.591 1.00 42.35 C ATOM 499 CD1 TYR A 33 -6.672 -0.266 11.995 1.00 32.34 C ATOM 500 CD2 TYR A 33 -5.895 1.976 11.766 1.00 31.34 C ATOM 501 CE1 TYR A 33 -6.648 -0.420 10.622 1.00 21.04 C ATOM 502 CE2 TYR A 33 -5.869 1.832 10.392 1.00 31.12 C ATOM 503 CZ TYR A 33 -6.247 0.631 9.826 1.00 64.22 C ATOM 504 OH TYR A 33 -6.221 0.484 8.457 1.00 14.15 O ATOM 0 H TYR A 33 -4.889 -0.776 14.837 1.00 74.02 H new ATOM 0 HA TYR A 33 -4.326 1.886 14.013 1.00 35.31 H new ATOM 0 HB2 TYR A 33 -6.773 0.208 14.538 1.00 61.32 H new ATOM 0 HB3 TYR A 33 -6.964 1.939 14.347 1.00 61.32 H new ATOM 0 HD1 TYR A 33 -6.988 -1.091 12.616 1.00 32.34 H new ATOM 0 HD2 TYR A 33 -5.598 2.916 12.207 1.00 31.34 H new ATOM 0 HE1 TYR A 33 -6.942 -1.358 10.175 1.00 21.04 H new ATOM 0 HE2 TYR A 33 -5.555 2.654 9.765 1.00 31.12 H new ATOM 0 HH TYR A 33 -5.916 1.319 8.044 1.00 14.15 H new ATOM 514 N PHE A 34 -5.653 1.485 17.023 1.00 54.12 N ATOM 515 CA PHE A 34 -5.840 2.134 18.314 1.00 70.20 C ATOM 516 C PHE A 34 -4.514 2.665 18.853 1.00 12.23 C ATOM 517 O PHE A 34 -4.474 3.688 19.536 1.00 4.21 O ATOM 518 CB PHE A 34 -6.454 1.155 19.317 1.00 75.32 C ATOM 519 CG PHE A 34 -7.955 1.103 19.261 1.00 40.04 C ATOM 520 CD1 PHE A 34 -8.612 -0.096 19.040 1.00 71.45 C ATOM 521 CD2 PHE A 34 -8.707 2.255 19.429 1.00 24.52 C ATOM 522 CE1 PHE A 34 -9.992 -0.147 18.988 1.00 2.34 C ATOM 523 CE2 PHE A 34 -10.087 2.210 19.379 1.00 73.32 C ATOM 524 CZ PHE A 34 -10.730 1.008 19.158 1.00 32.30 C ATOM 0 H PHE A 34 -6.002 0.528 16.978 1.00 54.12 H new ATOM 0 HA PHE A 34 -6.519 2.975 18.174 1.00 70.20 H new ATOM 0 HB2 PHE A 34 -6.056 0.158 19.129 1.00 75.32 H new ATOM 0 HB3 PHE A 34 -6.145 1.437 20.324 1.00 75.32 H new ATOM 0 HD1 PHE A 34 -8.039 -1.002 18.907 1.00 71.45 H new ATOM 0 HD2 PHE A 34 -8.209 3.198 19.601 1.00 24.52 H new ATOM 0 HE1 PHE A 34 -10.492 -1.088 18.815 1.00 2.34 H new ATOM 0 HE2 PHE A 34 -10.662 3.114 19.513 1.00 73.32 H new ATOM 0 HZ PHE A 34 -11.809 0.971 19.118 1.00 32.30 H new ATOM 534 N ASN A 35 -3.431 1.961 18.541 1.00 74.45 N ATOM 535 CA ASN A 35 -2.103 2.360 18.994 1.00 21.43 C ATOM 536 C ASN A 35 -1.735 3.738 18.453 1.00 11.32 C ATOM 537 O ASN A 35 -0.877 4.425 19.008 1.00 50.20 O ATOM 538 CB ASN A 35 -1.060 1.331 18.552 1.00 33.32 C ATOM 539 CG ASN A 35 0.313 1.616 19.127 1.00 52.43 C ATOM 540 OD1 ASN A 35 1.200 2.111 18.432 1.00 61.33 O ATOM 541 ND2 ASN A 35 0.496 1.303 20.405 1.00 62.23 N ATOM 0 H ASN A 35 -3.447 1.112 17.977 1.00 74.45 H new ATOM 0 HA ASN A 35 -2.117 2.409 20.083 1.00 21.43 H new ATOM 0 HB2 ASN A 35 -1.381 0.336 18.861 1.00 33.32 H new ATOM 0 HB3 ASN A 35 -1.000 1.323 17.464 1.00 33.32 H new ATOM 0 HD21 ASN A 35 1.400 1.471 20.847 1.00 62.23 H new ATOM 0 HD22 ASN A 35 -0.267 0.894 20.944 1.00 62.23 H new ATOM 548 N ASP A 36 -2.389 4.135 17.367 1.00 62.32 N ATOM 549 CA ASP A 36 -2.132 5.432 16.752 1.00 21.14 C ATOM 550 C ASP A 36 -2.231 6.552 17.783 1.00 22.02 C ATOM 551 O ASP A 36 -1.361 7.420 17.855 1.00 2.42 O ATOM 552 CB ASP A 36 -3.120 5.683 15.612 1.00 61.34 C ATOM 553 CG ASP A 36 -2.685 6.821 14.710 1.00 0.33 C ATOM 554 OD1 ASP A 36 -1.508 6.833 14.293 1.00 64.02 O ATOM 555 OD2 ASP A 36 -3.523 7.701 14.419 1.00 65.12 O1- ATOM 0 H ASP A 36 -3.101 3.578 16.895 1.00 62.32 H new ATOM 0 HA ASP A 36 -1.119 5.422 16.350 1.00 21.14 H new ATOM 0 HB2 ASP A 36 -3.226 4.774 15.020 1.00 61.34 H new ATOM 0 HB3 ASP A 36 -4.102 5.908 16.029 1.00 61.34 H new ATOM 560 N ASN A 37 -3.295 6.526 18.578 1.00 4.40 N ATOM 561 CA ASN A 37 -3.508 7.540 19.604 1.00 42.21 C ATOM 562 C ASN A 37 -3.273 6.963 20.996 1.00 43.41 C ATOM 563 O ASN A 37 -3.023 7.698 21.950 1.00 10.41 O ATOM 564 CB ASN A 37 -4.927 8.104 19.507 1.00 32.10 C ATOM 565 CG ASN A 37 -5.155 9.263 20.458 1.00 30.40 C ATOM 566 OD1 ASN A 37 -5.218 9.078 21.674 1.00 14.11 O ATOM 567 ND2 ASN A 37 -5.280 10.465 19.907 1.00 74.31 N ATOM 0 H ASN A 37 -4.024 5.814 18.532 1.00 4.40 H new ATOM 0 HA ASN A 37 -2.792 8.345 19.438 1.00 42.21 H new ATOM 0 HB2 ASN A 37 -5.115 8.434 18.485 1.00 32.10 H new ATOM 0 HB3 ASN A 37 -5.645 7.313 19.724 1.00 32.10 H new ATOM 0 HD21 ASN A 37 -5.435 11.283 20.497 1.00 74.31 H new ATOM 0 HD22 ASN A 37 -5.221 10.570 18.894 1.00 74.31 H new ATOM 574 N GLY A 38 -3.353 5.640 21.104 1.00 50.50 N ATOM 575 CA GLY A 38 -3.146 4.986 22.383 1.00 45.35 C ATOM 576 C GLY A 38 -4.422 4.879 23.194 1.00 30.52 C ATOM 577 O GLY A 38 -4.381 4.763 24.419 1.00 75.43 O ATOM 0 H GLY A 38 -3.557 5.010 20.329 1.00 50.50 H new ATOM 0 HA2 GLY A 38 -2.741 3.988 22.216 1.00 45.35 H new ATOM 0 HA3 GLY A 38 -2.402 5.540 22.955 1.00 45.35 H new ATOM 581 N LEU A 39 -5.560 4.921 22.509 1.00 25.11 N ATOM 582 CA LEU A 39 -6.857 4.829 23.174 1.00 40.11 C ATOM 583 C LEU A 39 -7.608 3.578 22.730 1.00 75.11 C ATOM 584 O LEU A 39 -7.173 2.868 21.824 1.00 62.22 O ATOM 585 CB LEU A 39 -7.693 6.074 22.874 1.00 53.20 C ATOM 586 CG LEU A 39 -7.303 7.343 23.634 1.00 5.44 C ATOM 587 CD1 LEU A 39 -7.815 8.578 22.907 1.00 62.31 C ATOM 588 CD2 LEU A 39 -7.839 7.299 25.058 1.00 34.32 C ATOM 0 H LEU A 39 -5.612 5.018 21.495 1.00 25.11 H new ATOM 0 HA LEU A 39 -6.685 4.764 24.248 1.00 40.11 H new ATOM 0 HB2 LEU A 39 -7.630 6.281 21.806 1.00 53.20 H new ATOM 0 HB3 LEU A 39 -8.736 5.849 23.094 1.00 53.20 H new ATOM 0 HG LEU A 39 -6.215 7.397 23.679 1.00 5.44 H new ATOM 0 HD11 LEU A 39 -7.529 9.472 23.462 1.00 62.31 H new ATOM 0 HD12 LEU A 39 -7.382 8.617 21.907 1.00 62.31 H new ATOM 0 HD13 LEU A 39 -8.901 8.531 22.831 1.00 62.31 H new ATOM 0 HD21 LEU A 39 -7.552 8.210 25.583 1.00 34.32 H new ATOM 0 HD22 LEU A 39 -8.926 7.221 25.035 1.00 34.32 H new ATOM 0 HD23 LEU A 39 -7.424 6.435 25.577 1.00 34.32 H new ATOM 600 N ASP A 40 -8.740 3.316 23.374 1.00 43.32 N ATOM 601 CA ASP A 40 -9.556 2.152 23.045 1.00 44.34 C ATOM 602 C ASP A 40 -11.037 2.517 23.021 1.00 52.01 C ATOM 603 O ASP A 40 -11.476 3.421 23.729 1.00 74.15 O ATOM 604 CB ASP A 40 -9.309 1.029 24.052 1.00 71.15 C ATOM 605 CG ASP A 40 -7.932 0.413 23.908 1.00 11.14 C ATOM 606 OD1 ASP A 40 -7.768 -0.485 23.057 1.00 71.55 O ATOM 607 OD2 ASP A 40 -7.016 0.830 24.648 1.00 2.32 O1- ATOM 0 H ASP A 40 -9.114 3.894 24.127 1.00 43.32 H new ATOM 0 HA ASP A 40 -9.270 1.806 22.052 1.00 44.34 H new ATOM 0 HB2 ASP A 40 -9.425 1.420 25.063 1.00 71.15 H new ATOM 0 HB3 ASP A 40 -10.065 0.255 23.921 1.00 71.15 H new ATOM 612 N GLY A 41 -11.803 1.804 22.199 1.00 70.31 N ATOM 613 CA GLY A 41 -13.226 2.068 22.097 1.00 3.21 C ATOM 614 C GLY A 41 -13.999 0.878 21.563 1.00 41.40 C ATOM 615 O GLY A 41 -13.561 -0.264 21.695 1.00 24.11 O ATOM 0 H GLY A 41 -11.463 1.049 21.603 1.00 70.31 H new ATOM 0 HA2 GLY A 41 -13.614 2.338 23.079 1.00 3.21 H new ATOM 0 HA3 GLY A 41 -13.388 2.925 21.444 1.00 3.21 H new ATOM 619 N GLU A 42 -15.153 1.146 20.962 1.00 65.25 N ATOM 620 CA GLU A 42 -15.991 0.088 20.409 1.00 61.41 C ATOM 621 C GLU A 42 -16.132 0.239 18.897 1.00 72.24 C ATOM 622 O GLU A 42 -16.139 1.353 18.372 1.00 50.54 O ATOM 623 CB GLU A 42 -17.372 0.103 21.066 1.00 41.45 C ATOM 624 CG GLU A 42 -17.352 -0.283 22.535 1.00 12.05 C ATOM 625 CD GLU A 42 -18.220 -1.491 22.832 1.00 53.55 C ATOM 626 OE1 GLU A 42 -17.713 -2.626 22.722 1.00 75.21 O ATOM 627 OE2 GLU A 42 -19.406 -1.299 23.175 1.00 40.42 O1- ATOM 0 H GLU A 42 -15.530 2.087 20.845 1.00 65.25 H new ATOM 0 HA GLU A 42 -15.509 -0.867 20.617 1.00 61.41 H new ATOM 0 HB2 GLU A 42 -17.801 1.100 20.967 1.00 41.45 H new ATOM 0 HB3 GLU A 42 -18.028 -0.581 20.528 1.00 41.45 H new ATOM 0 HG2 GLU A 42 -16.326 -0.494 22.838 1.00 12.05 H new ATOM 0 HG3 GLU A 42 -17.694 0.561 23.134 1.00 12.05 H new ATOM 634 N TRP A 43 -16.245 -0.887 18.203 1.00 2.13 N ATOM 635 CA TRP A 43 -16.387 -0.880 16.752 1.00 32.13 C ATOM 636 C TRP A 43 -17.575 -1.731 16.317 1.00 65.54 C ATOM 637 O TRP A 43 -17.769 -2.843 16.808 1.00 34.44 O ATOM 638 CB TRP A 43 -15.107 -1.393 16.092 1.00 2.11 C ATOM 639 CG TRP A 43 -14.942 -2.880 16.192 1.00 72.11 C ATOM 640 CD1 TRP A 43 -14.610 -3.595 17.307 1.00 11.22 C ATOM 641 CD2 TRP A 43 -15.099 -3.832 15.134 1.00 31.04 C ATOM 642 NE1 TRP A 43 -14.553 -4.934 17.007 1.00 34.11 N ATOM 643 CE2 TRP A 43 -14.849 -5.106 15.680 1.00 63.20 C ATOM 644 CE3 TRP A 43 -15.428 -3.733 13.780 1.00 0.43 C ATOM 645 CZ2 TRP A 43 -14.918 -6.269 14.918 1.00 22.25 C ATOM 646 CZ3 TRP A 43 -15.496 -4.889 13.024 1.00 32.11 C ATOM 647 CH2 TRP A 43 -15.242 -6.143 13.594 1.00 52.11 C ATOM 0 H TRP A 43 -16.241 -1.817 18.622 1.00 2.13 H new ATOM 0 HA TRP A 43 -16.565 0.147 16.434 1.00 32.13 H new ATOM 0 HB2 TRP A 43 -15.108 -1.105 15.041 1.00 2.11 H new ATOM 0 HB3 TRP A 43 -14.248 -0.907 16.555 1.00 2.11 H new ATOM 0 HD1 TRP A 43 -14.420 -3.170 18.282 1.00 11.22 H new ATOM 0 HE1 TRP A 43 -14.327 -5.680 17.665 1.00 34.11 H new ATOM 0 HE3 TRP A 43 -15.626 -2.771 13.331 1.00 0.43 H new ATOM 0 HZ2 TRP A 43 -14.723 -7.237 15.356 1.00 22.25 H new ATOM 0 HZ3 TRP A 43 -15.749 -4.824 11.976 1.00 32.11 H new ATOM 0 HH2 TRP A 43 -15.303 -7.027 12.977 1.00 52.11 H new ATOM 658 N THR A 44 -18.368 -1.202 15.390 1.00 35.22 N ATOM 659 CA THR A 44 -19.538 -1.913 14.890 1.00 12.12 C ATOM 660 C THR A 44 -19.161 -2.864 13.759 1.00 1.10 C ATOM 661 O THR A 44 -18.106 -2.722 13.141 1.00 62.10 O ATOM 662 CB THR A 44 -20.616 -0.936 14.384 1.00 1.54 C ATOM 663 OG1 THR A 44 -20.705 0.193 15.262 1.00 5.13 O ATOM 664 CG2 THR A 44 -21.970 -1.623 14.295 1.00 1.40 C ATOM 0 H THR A 44 -18.221 -0.284 14.971 1.00 35.22 H new ATOM 0 HA THR A 44 -19.940 -2.486 15.726 1.00 12.12 H new ATOM 0 HB THR A 44 -20.331 -0.599 13.387 1.00 1.54 H new ATOM 0 HG1 THR A 44 -20.979 0.984 14.752 1.00 5.13 H new ATOM 0 HG21 THR A 44 -22.715 -0.913 13.935 1.00 1.40 H new ATOM 0 HG22 THR A 44 -21.907 -2.464 13.604 1.00 1.40 H new ATOM 0 HG23 THR A 44 -22.260 -1.985 15.281 1.00 1.40 H new ATOM 672 N TYR A 45 -20.030 -3.834 13.494 1.00 71.21 N ATOM 673 CA TYR A 45 -19.787 -4.811 12.439 1.00 50.22 C ATOM 674 C TYR A 45 -20.966 -4.873 11.473 1.00 11.11 C ATOM 675 O TYR A 45 -21.969 -5.533 11.743 1.00 32.41 O ATOM 676 CB TYR A 45 -19.533 -6.193 13.043 1.00 42.23 C ATOM 677 CG TYR A 45 -20.430 -6.515 14.216 1.00 1.03 C ATOM 678 CD1 TYR A 45 -21.608 -7.231 14.039 1.00 2.14 C ATOM 679 CD2 TYR A 45 -20.102 -6.103 15.501 1.00 73.12 C ATOM 680 CE1 TYR A 45 -22.432 -7.527 15.107 1.00 22.15 C ATOM 681 CE2 TYR A 45 -20.918 -6.396 16.577 1.00 63.35 C ATOM 682 CZ TYR A 45 -22.082 -7.108 16.374 1.00 2.03 C ATOM 683 OH TYR A 45 -22.900 -7.401 17.442 1.00 74.15 O ATOM 0 H TYR A 45 -20.909 -3.964 13.995 1.00 71.21 H new ATOM 0 HA TYR A 45 -18.903 -4.497 11.884 1.00 50.22 H new ATOM 0 HB2 TYR A 45 -19.673 -6.949 12.271 1.00 42.23 H new ATOM 0 HB3 TYR A 45 -18.493 -6.254 13.364 1.00 42.23 H new ATOM 0 HD1 TYR A 45 -21.884 -7.562 13.049 1.00 2.14 H new ATOM 0 HD2 TYR A 45 -19.193 -5.543 15.662 1.00 73.12 H new ATOM 0 HE1 TYR A 45 -23.345 -8.083 14.951 1.00 22.15 H new ATOM 0 HE2 TYR A 45 -20.646 -6.070 17.570 1.00 63.35 H new ATOM 0 HH TYR A 45 -22.509 -7.036 18.263 1.00 74.15 H new ATOM 693 N ASP A 46 -20.836 -4.182 10.346 1.00 55.01 N ATOM 694 CA ASP A 46 -21.889 -4.161 9.337 1.00 30.22 C ATOM 695 C ASP A 46 -21.420 -4.825 8.047 1.00 24.40 C ATOM 696 O ASP A 46 -20.871 -4.168 7.162 1.00 75.35 O ATOM 697 CB ASP A 46 -22.324 -2.721 9.055 1.00 4.11 C ATOM 698 CG ASP A 46 -22.396 -1.881 10.314 1.00 63.30 C ATOM 699 OD1 ASP A 46 -21.327 -1.499 10.835 1.00 43.02 O ATOM 700 OD2 ASP A 46 -23.522 -1.605 10.779 1.00 32.51 O1- ATOM 0 H ASP A 46 -20.012 -3.629 10.108 1.00 55.01 H new ATOM 0 HA ASP A 46 -22.740 -4.722 9.724 1.00 30.22 H new ATOM 0 HB2 ASP A 46 -21.624 -2.263 8.356 1.00 4.11 H new ATOM 0 HB3 ASP A 46 -23.300 -2.728 8.570 1.00 4.11 H new ATOM 705 N ASP A 47 -21.637 -6.132 7.948 1.00 64.35 N ATOM 706 CA ASP A 47 -21.238 -6.886 6.766 1.00 64.05 C ATOM 707 C ASP A 47 -22.182 -6.612 5.600 1.00 73.54 C ATOM 708 O ASP A 47 -21.807 -6.755 4.437 1.00 11.45 O ATOM 709 CB ASP A 47 -21.211 -8.384 7.075 1.00 74.42 C ATOM 710 CG ASP A 47 -19.979 -9.069 6.517 1.00 32.32 C ATOM 711 OD1 ASP A 47 -19.720 -8.928 5.304 1.00 63.11 O ATOM 712 OD2 ASP A 47 -19.273 -9.745 7.294 1.00 50.20 O1- ATOM 0 H ASP A 47 -22.087 -6.691 8.673 1.00 64.35 H new ATOM 0 HA ASP A 47 -20.237 -6.563 6.482 1.00 64.05 H new ATOM 0 HB2 ASP A 47 -21.246 -8.530 8.155 1.00 74.42 H new ATOM 0 HB3 ASP A 47 -22.103 -8.853 6.661 1.00 74.42 H new ATOM 717 N ALA A 48 -23.410 -6.217 5.921 1.00 23.23 N ATOM 718 CA ALA A 48 -24.408 -5.921 4.900 1.00 0.22 C ATOM 719 C ALA A 48 -23.897 -4.871 3.919 1.00 50.12 C ATOM 720 O ALA A 48 -24.281 -4.859 2.750 1.00 14.31 O ATOM 721 CB ALA A 48 -25.703 -5.454 5.548 1.00 22.11 C ATOM 0 H ALA A 48 -23.737 -6.095 6.879 1.00 23.23 H new ATOM 0 HA ALA A 48 -24.603 -6.837 4.342 1.00 0.22 H new ATOM 0 HB1 ALA A 48 -26.439 -5.236 4.774 1.00 22.11 H new ATOM 0 HB2 ALA A 48 -26.085 -6.237 6.203 1.00 22.11 H new ATOM 0 HB3 ALA A 48 -25.513 -4.553 6.132 1.00 22.11 H new ATOM 727 N THR A 49 -23.026 -3.991 4.403 1.00 50.11 N ATOM 728 CA THR A 49 -22.462 -2.936 3.570 1.00 53.35 C ATOM 729 C THR A 49 -20.940 -2.938 3.635 1.00 32.51 C ATOM 730 O THR A 49 -20.277 -2.157 2.950 1.00 1.35 O ATOM 731 CB THR A 49 -22.982 -1.549 3.993 1.00 71.34 C ATOM 732 OG1 THR A 49 -22.245 -1.075 5.125 1.00 40.24 O ATOM 733 CG2 THR A 49 -24.463 -1.605 4.333 1.00 70.23 C ATOM 0 H THR A 49 -22.696 -3.988 5.368 1.00 50.11 H new ATOM 0 HA THR A 49 -22.778 -3.138 2.547 1.00 53.35 H new ATOM 0 HB THR A 49 -22.845 -0.864 3.157 1.00 71.34 H new ATOM 0 HG1 THR A 49 -22.580 -0.192 5.387 1.00 40.24 H new ATOM 0 HG21 THR A 49 -24.806 -0.614 4.629 1.00 70.23 H new ATOM 0 HG22 THR A 49 -25.024 -1.938 3.460 1.00 70.23 H new ATOM 0 HG23 THR A 49 -24.622 -2.304 5.154 1.00 70.23 H new ATOM 741 N LYS A 50 -20.389 -3.821 4.460 1.00 1.54 N ATOM 742 CA LYS A 50 -18.943 -3.928 4.613 1.00 53.32 C ATOM 743 C LYS A 50 -18.356 -2.629 5.159 1.00 12.34 C ATOM 744 O LYS A 50 -17.433 -2.060 4.577 1.00 63.21 O ATOM 745 CB LYS A 50 -18.290 -4.269 3.271 1.00 21.43 C ATOM 746 CG LYS A 50 -18.882 -5.500 2.605 1.00 41.35 C ATOM 747 CD LYS A 50 -20.007 -5.131 1.653 1.00 45.41 C ATOM 748 CE LYS A 50 -20.234 -6.216 0.610 1.00 51.13 C ATOM 749 NZ LYS A 50 -19.556 -5.897 -0.677 1.00 23.15 N1+ ATOM 0 H LYS A 50 -20.923 -4.474 5.034 1.00 1.54 H new ATOM 0 HA LYS A 50 -18.737 -4.728 5.324 1.00 53.32 H new ATOM 0 HB2 LYS A 50 -18.393 -3.417 2.599 1.00 21.43 H new ATOM 0 HB3 LYS A 50 -17.222 -4.427 3.425 1.00 21.43 H new ATOM 0 HG2 LYS A 50 -18.102 -6.031 2.060 1.00 41.35 H new ATOM 0 HG3 LYS A 50 -19.258 -6.182 3.367 1.00 41.35 H new ATOM 0 HD2 LYS A 50 -20.925 -4.970 2.218 1.00 45.41 H new ATOM 0 HD3 LYS A 50 -19.770 -4.191 1.156 1.00 45.41 H new ATOM 0 HE2 LYS A 50 -19.864 -7.168 0.990 1.00 51.13 H new ATOM 0 HE3 LYS A 50 -21.304 -6.336 0.437 1.00 51.13 H new ATOM 0 HZ1 LYS A 50 -19.734 -6.659 -1.362 1.00 23.15 H new ATOM 0 HZ2 LYS A 50 -19.927 -5.001 -1.052 1.00 23.15 H new ATOM 0 HZ3 LYS A 50 -18.532 -5.807 -0.517 1.00 23.15 H new ATOM 763 N THR A 51 -18.898 -2.166 6.281 1.00 31.20 N ATOM 764 CA THR A 51 -18.429 -0.936 6.905 1.00 61.12 C ATOM 765 C THR A 51 -18.543 -1.011 8.423 1.00 62.14 C ATOM 766 O THR A 51 -19.506 -1.561 8.957 1.00 73.43 O ATOM 767 CB THR A 51 -19.221 0.287 6.403 1.00 32.52 C ATOM 768 OG1 THR A 51 -18.927 0.527 5.022 1.00 53.45 O ATOM 769 CG2 THR A 51 -18.883 1.524 7.222 1.00 12.04 C ATOM 0 H THR A 51 -19.663 -2.625 6.776 1.00 31.20 H new ATOM 0 HA THR A 51 -17.381 -0.821 6.627 1.00 61.12 H new ATOM 0 HB THR A 51 -20.284 0.076 6.516 1.00 32.52 H new ATOM 0 HG1 THR A 51 -19.435 1.305 4.710 1.00 53.45 H new ATOM 0 HG21 THR A 51 -19.454 2.374 6.849 1.00 12.04 H new ATOM 0 HG22 THR A 51 -19.135 1.348 8.268 1.00 12.04 H new ATOM 0 HG23 THR A 51 -17.817 1.737 7.137 1.00 12.04 H new ATOM 777 N PHE A 52 -17.553 -0.456 9.114 1.00 14.34 N ATOM 778 CA PHE A 52 -17.542 -0.460 10.573 1.00 35.52 C ATOM 779 C PHE A 52 -17.558 0.963 11.121 1.00 4.13 C ATOM 780 O PHE A 52 -16.696 1.778 10.792 1.00 71.20 O ATOM 781 CB PHE A 52 -16.310 -1.205 11.092 1.00 0.25 C ATOM 782 CG PHE A 52 -16.105 -2.546 10.448 1.00 60.12 C ATOM 783 CD1 PHE A 52 -17.167 -3.422 10.286 1.00 10.24 C ATOM 784 CD2 PHE A 52 -14.850 -2.933 10.006 1.00 61.13 C ATOM 785 CE1 PHE A 52 -16.982 -4.657 9.694 1.00 62.42 C ATOM 786 CE2 PHE A 52 -14.659 -4.166 9.412 1.00 33.12 C ATOM 787 CZ PHE A 52 -15.726 -5.030 9.258 1.00 13.01 C ATOM 0 H PHE A 52 -16.748 0.002 8.688 1.00 14.34 H new ATOM 0 HA PHE A 52 -18.440 -0.973 10.917 1.00 35.52 H new ATOM 0 HB2 PHE A 52 -15.426 -0.591 10.923 1.00 0.25 H new ATOM 0 HB3 PHE A 52 -16.404 -1.339 12.170 1.00 0.25 H new ATOM 0 HD1 PHE A 52 -18.151 -3.136 10.627 1.00 10.24 H new ATOM 0 HD2 PHE A 52 -14.011 -2.263 10.127 1.00 61.13 H new ATOM 0 HE1 PHE A 52 -17.818 -5.329 9.573 1.00 62.42 H new ATOM 0 HE2 PHE A 52 -13.676 -4.454 9.068 1.00 33.12 H new ATOM 0 HZ PHE A 52 -15.578 -5.996 8.797 1.00 13.01 H new ATOM 797 N THR A 53 -18.547 1.256 11.961 1.00 25.50 N ATOM 798 CA THR A 53 -18.678 2.581 12.554 1.00 23.23 C ATOM 799 C THR A 53 -18.029 2.633 13.933 1.00 64.43 C ATOM 800 O THR A 53 -18.251 1.754 14.767 1.00 53.21 O ATOM 801 CB THR A 53 -20.156 2.996 12.679 1.00 3.34 C ATOM 802 OG1 THR A 53 -20.757 2.336 13.799 1.00 44.32 O ATOM 803 CG2 THR A 53 -20.923 2.655 11.411 1.00 1.21 C ATOM 0 H THR A 53 -19.268 0.593 12.245 1.00 25.50 H new ATOM 0 HA THR A 53 -18.167 3.277 11.889 1.00 23.23 H new ATOM 0 HB THR A 53 -20.196 4.075 12.829 1.00 3.34 H new ATOM 0 HG1 THR A 53 -21.696 2.606 13.872 1.00 44.32 H new ATOM 0 HG21 THR A 53 -21.964 2.957 11.523 1.00 1.21 H new ATOM 0 HG22 THR A 53 -20.481 3.182 10.566 1.00 1.21 H new ATOM 0 HG23 THR A 53 -20.874 1.581 11.234 1.00 1.21 H new ATOM 811 N VAL A 54 -17.227 3.667 14.166 1.00 50.04 N ATOM 812 CA VAL A 54 -16.548 3.833 15.445 1.00 0.11 C ATOM 813 C VAL A 54 -16.656 5.271 15.941 1.00 5.22 C ATOM 814 O VAL A 54 -16.674 6.214 15.149 1.00 64.20 O ATOM 815 CB VAL A 54 -15.060 3.447 15.345 1.00 41.40 C ATOM 816 CG1 VAL A 54 -14.374 3.607 16.693 1.00 55.03 C ATOM 817 CG2 VAL A 54 -14.913 2.024 14.829 1.00 22.45 C ATOM 0 H VAL A 54 -17.032 4.402 13.486 1.00 50.04 H new ATOM 0 HA VAL A 54 -17.041 3.168 16.154 1.00 0.11 H new ATOM 0 HB VAL A 54 -14.576 4.119 14.636 1.00 41.40 H new ATOM 0 HG11 VAL A 54 -13.324 3.330 16.602 1.00 55.03 H new ATOM 0 HG12 VAL A 54 -14.448 4.645 17.018 1.00 55.03 H new ATOM 0 HG13 VAL A 54 -14.858 2.961 17.426 1.00 55.03 H new ATOM 0 HG21 VAL A 54 -13.856 1.768 14.765 1.00 22.45 H new ATOM 0 HG22 VAL A 54 -15.412 1.336 15.512 1.00 22.45 H new ATOM 0 HG23 VAL A 54 -15.366 1.947 13.841 1.00 22.45 H new ATOM 827 N THR A 55 -16.728 5.432 17.260 1.00 24.12 N ATOM 828 CA THR A 55 -16.834 6.754 17.863 1.00 51.40 C ATOM 829 C THR A 55 -16.269 6.760 19.279 1.00 1.44 C ATOM 830 O THR A 55 -16.588 5.889 20.087 1.00 14.42 O ATOM 831 CB THR A 55 -18.296 7.237 17.904 1.00 32.05 C ATOM 832 OG1 THR A 55 -18.945 6.942 16.661 1.00 2.33 O ATOM 833 CG2 THR A 55 -18.366 8.732 18.177 1.00 20.14 C ATOM 0 H THR A 55 -16.715 4.663 17.930 1.00 24.12 H new ATOM 0 HA THR A 55 -16.252 7.433 17.240 1.00 51.40 H new ATOM 0 HB THR A 55 -18.805 6.713 18.713 1.00 32.05 H new ATOM 0 HG1 THR A 55 -19.874 7.251 16.696 1.00 2.33 H new ATOM 0 HG21 THR A 55 -19.409 9.049 18.201 1.00 20.14 H new ATOM 0 HG22 THR A 55 -17.898 8.949 19.137 1.00 20.14 H new ATOM 0 HG23 THR A 55 -17.841 9.271 17.388 1.00 20.14 H new ATOM 841 N GLU A 56 -15.430 7.748 19.572 1.00 31.22 N ATOM 842 CA GLU A 56 -14.821 7.866 20.892 1.00 32.51 C ATOM 843 C GLU A 56 -15.184 9.197 21.541 1.00 42.31 C ATOM 844 O GLU A 56 -15.139 9.336 22.763 1.00 65.50 O ATOM 845 CB GLU A 56 -13.299 7.734 20.789 1.00 43.41 C ATOM 846 CG GLU A 56 -12.637 7.317 22.091 1.00 11.32 C ATOM 847 CD GLU A 56 -12.471 8.472 23.059 1.00 22.31 C ATOM 848 OE1 GLU A 56 -12.215 9.602 22.593 1.00 40.24 O ATOM 849 OE2 GLU A 56 -12.598 8.247 24.280 1.00 43.53 O1- ATOM 0 H GLU A 56 -15.156 8.478 18.914 1.00 31.22 H new ATOM 0 HA GLU A 56 -15.207 7.060 21.516 1.00 32.51 H new ATOM 0 HB2 GLU A 56 -13.057 7.003 20.017 1.00 43.41 H new ATOM 0 HB3 GLU A 56 -12.881 8.688 20.467 1.00 43.41 H new ATOM 0 HG2 GLU A 56 -13.233 6.536 22.563 1.00 11.32 H new ATOM 0 HG3 GLU A 56 -11.659 6.886 21.875 1.00 11.32 H new