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 Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -174:sc= 0.996 (180deg=0.966) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 ASN : amide:sc= -0.0609 X(o=-0.061,f=-0.33) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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= -0.0477 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 THR OG1 : rot 180:sc= -0.0303 USER MOD Single : A 25 THR OG1 : rot -110:sc= 0.215 USER MOD Single : A 28 LYS NZ :NH3+ 168:sc= 0 (180deg=-0.0432) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= -1.82 K(o=-1.8,f=-5.7!) 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= -4.63! C(o=-4.6!,f=-9.3!) USER MOD Single : A 44 THR OG1 : rot -170:sc= -1.23 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 53 THR OG1 : rot 180:sc= 0 USER MOD Single : A 55 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -11.318 -10.979 2.365 1.00 54.33 N ATOM 2 CA MET A 1 -12.495 -10.121 2.322 1.00 70.32 C ATOM 3 C MET A 1 -12.107 -8.655 2.492 1.00 42.42 C ATOM 4 O MET A 1 -11.043 -8.342 3.025 1.00 30.31 O ATOM 5 CB MET A 1 -13.489 -10.527 3.412 1.00 23.30 C ATOM 6 CG MET A 1 -14.940 -10.288 3.031 1.00 65.40 C ATOM 7 SD MET A 1 -15.516 -11.412 1.745 1.00 72.24 S ATOM 8 CE MET A 1 -16.446 -10.288 0.704 1.00 41.44 C ATOM 0 H1 MET A 1 -11.594 -11.958 2.146 1.00 54.33 H new ATOM 0 H2 MET A 1 -10.623 -10.650 1.665 1.00 54.33 H new ATOM 0 H3 MET A 1 -10.896 -10.942 3.315 1.00 54.33 H new ATOM 0 HA MET A 1 -12.966 -10.243 1.347 1.00 70.32 H new ATOM 0 HB2 MET A 1 -13.352 -11.584 3.642 1.00 23.30 H new ATOM 0 HB3 MET A 1 -13.265 -9.971 4.322 1.00 23.30 H new ATOM 0 HG2 MET A 1 -15.567 -10.402 3.915 1.00 65.40 H new ATOM 0 HG3 MET A 1 -15.057 -9.260 2.688 1.00 65.40 H new ATOM 0 HE1 MET A 1 -16.866 -10.836 -0.139 1.00 41.44 H new ATOM 0 HE2 MET A 1 -17.253 -9.839 1.283 1.00 41.44 H new ATOM 0 HE3 MET A 1 -15.785 -9.504 0.334 1.00 41.44 H new ATOM 18 N THR A 2 -12.977 -7.760 2.034 1.00 61.21 N ATOM 19 CA THR A 2 -12.725 -6.329 2.134 1.00 52.34 C ATOM 20 C THR A 2 -13.759 -5.648 3.023 1.00 42.10 C ATOM 21 O THR A 2 -14.935 -6.015 3.019 1.00 15.54 O ATOM 22 CB THR A 2 -12.737 -5.658 0.747 1.00 50.01 C ATOM 23 OG1 THR A 2 -11.672 -6.177 -0.058 1.00 75.32 O ATOM 24 CG2 THR A 2 -12.593 -4.149 0.874 1.00 4.31 C ATOM 0 H THR A 2 -13.863 -8.002 1.590 1.00 61.21 H new ATOM 0 HA THR A 2 -11.736 -6.214 2.578 1.00 52.34 H new ATOM 0 HB THR A 2 -13.693 -5.877 0.271 1.00 50.01 H new ATOM 0 HG1 THR A 2 -11.688 -5.747 -0.938 1.00 75.32 H new ATOM 0 HG21 THR A 2 -12.604 -3.698 -0.118 1.00 4.31 H new ATOM 0 HG22 THR A 2 -13.421 -3.753 1.462 1.00 4.31 H new ATOM 0 HG23 THR A 2 -11.651 -3.914 1.369 1.00 4.31 H new ATOM 32 N PHE A 3 -13.315 -4.655 3.786 1.00 54.13 N ATOM 33 CA PHE A 3 -14.203 -3.923 4.682 1.00 1.40 C ATOM 34 C PHE A 3 -13.781 -2.462 4.792 1.00 22.51 C ATOM 35 O PHE A 3 -12.718 -2.071 4.308 1.00 13.10 O ATOM 36 CB PHE A 3 -14.209 -4.569 6.069 1.00 14.21 C ATOM 37 CG PHE A 3 -14.985 -5.855 6.128 1.00 72.14 C ATOM 38 CD1 PHE A 3 -14.328 -7.075 6.148 1.00 71.34 C ATOM 39 CD2 PHE A 3 -16.369 -5.843 6.163 1.00 35.14 C ATOM 40 CE1 PHE A 3 -15.038 -8.259 6.203 1.00 73.45 C ATOM 41 CE2 PHE A 3 -17.085 -7.024 6.218 1.00 64.13 C ATOM 42 CZ PHE A 3 -16.418 -8.233 6.237 1.00 4.10 C ATOM 0 H PHE A 3 -12.345 -4.338 3.802 1.00 54.13 H new ATOM 0 HA PHE A 3 -15.210 -3.962 4.266 1.00 1.40 H new ATOM 0 HB2 PHE A 3 -13.181 -4.760 6.377 1.00 14.21 H new ATOM 0 HB3 PHE A 3 -14.631 -3.866 6.787 1.00 14.21 H new ATOM 0 HD1 PHE A 3 -13.249 -7.101 6.120 1.00 71.34 H new ATOM 0 HD2 PHE A 3 -16.895 -4.900 6.147 1.00 35.14 H new ATOM 0 HE1 PHE A 3 -14.514 -9.203 6.219 1.00 73.45 H new ATOM 0 HE2 PHE A 3 -18.164 -7.001 6.246 1.00 64.13 H new ATOM 0 HZ PHE A 3 -16.975 -9.157 6.278 1.00 4.10 H new ATOM 52 N LYS A 4 -14.621 -1.655 5.431 1.00 74.43 N ATOM 53 CA LYS A 4 -14.337 -0.236 5.607 1.00 2.32 C ATOM 54 C LYS A 4 -14.760 0.236 6.994 1.00 40.12 C ATOM 55 O LYS A 4 -15.949 0.373 7.279 1.00 54.21 O ATOM 56 CB LYS A 4 -15.058 0.585 4.536 1.00 53.10 C ATOM 57 CG LYS A 4 -15.221 2.051 4.901 1.00 22.15 C ATOM 58 CD LYS A 4 -15.702 2.870 3.715 1.00 32.13 C ATOM 59 CE LYS A 4 -14.561 3.647 3.075 1.00 32.40 C ATOM 60 NZ LYS A 4 -14.986 5.012 2.658 1.00 0.13 N1+ ATOM 0 H LYS A 4 -15.506 -1.960 5.836 1.00 74.43 H new ATOM 0 HA LYS A 4 -13.261 -0.091 5.506 1.00 2.32 H new ATOM 0 HB2 LYS A 4 -14.504 0.512 3.600 1.00 53.10 H new ATOM 0 HB3 LYS A 4 -16.042 0.152 4.359 1.00 53.10 H new ATOM 0 HG2 LYS A 4 -15.932 2.146 5.722 1.00 22.15 H new ATOM 0 HG3 LYS A 4 -14.269 2.447 5.256 1.00 22.15 H new ATOM 0 HD2 LYS A 4 -16.154 2.210 2.975 1.00 32.13 H new ATOM 0 HD3 LYS A 4 -16.478 3.563 4.041 1.00 32.13 H new ATOM 0 HE2 LYS A 4 -13.733 3.724 3.780 1.00 32.40 H new ATOM 0 HE3 LYS A 4 -14.191 3.101 2.207 1.00 32.40 H new ATOM 0 HZ1 LYS A 4 -14.181 5.510 2.227 1.00 0.13 H new ATOM 0 HZ2 LYS A 4 -15.759 4.939 1.966 1.00 0.13 H new ATOM 0 HZ3 LYS A 4 -15.315 5.542 3.490 1.00 0.13 H new ATOM 74 N ALA A 5 -13.777 0.485 7.854 1.00 1.31 N ATOM 75 CA ALA A 5 -14.047 0.945 9.211 1.00 20.13 C ATOM 76 C ALA A 5 -13.872 2.456 9.323 1.00 72.10 C ATOM 77 O ALA A 5 -12.788 2.985 9.074 1.00 44.43 O ATOM 78 CB ALA A 5 -13.139 0.231 10.201 1.00 44.41 C ATOM 0 H ALA A 5 -12.787 0.376 7.635 1.00 1.31 H new ATOM 0 HA ALA A 5 -15.084 0.707 9.450 1.00 20.13 H new ATOM 0 HB1 ALA A 5 -13.352 0.584 11.210 1.00 44.41 H new ATOM 0 HB2 ALA A 5 -13.316 -0.843 10.148 1.00 44.41 H new ATOM 0 HB3 ALA A 5 -12.098 0.440 9.955 1.00 44.41 H new ATOM 84 N ILE A 6 -14.944 3.144 9.699 1.00 24.33 N ATOM 85 CA ILE A 6 -14.908 4.595 9.844 1.00 34.43 C ATOM 86 C ILE A 6 -14.579 4.995 11.278 1.00 71.15 C ATOM 87 O ILE A 6 -15.060 4.381 12.231 1.00 60.22 O ATOM 88 CB ILE A 6 -16.248 5.235 9.439 1.00 15.43 C ATOM 89 CG1 ILE A 6 -16.444 5.147 7.924 1.00 2.31 C ATOM 90 CG2 ILE A 6 -16.305 6.683 9.902 1.00 3.22 C ATOM 91 CD1 ILE A 6 -16.925 3.792 7.455 1.00 51.13 C ATOM 0 H ILE A 6 -15.848 2.721 9.909 1.00 24.33 H new ATOM 0 HA ILE A 6 -14.126 4.960 9.178 1.00 34.43 H new ATOM 0 HB ILE A 6 -17.056 4.687 9.923 1.00 15.43 H new ATOM 0 HG12 ILE A 6 -17.162 5.906 7.614 1.00 2.31 H new ATOM 0 HG13 ILE A 6 -15.501 5.380 7.430 1.00 2.31 H new ATOM 0 HG21 ILE A 6 -17.259 7.122 9.608 1.00 3.22 H new ATOM 0 HG22 ILE A 6 -16.206 6.722 10.987 1.00 3.22 H new ATOM 0 HG23 ILE A 6 -15.491 7.244 9.443 1.00 3.22 H new ATOM 0 HD11 ILE A 6 -17.042 3.802 6.371 1.00 51.13 H new ATOM 0 HD12 ILE A 6 -16.196 3.031 7.734 1.00 51.13 H new ATOM 0 HD13 ILE A 6 -17.884 3.565 7.921 1.00 51.13 H new ATOM 103 N ILE A 7 -13.758 6.030 11.424 1.00 50.01 N ATOM 104 CA ILE A 7 -13.367 6.515 12.741 1.00 1.52 C ATOM 105 C ILE A 7 -13.644 8.008 12.883 1.00 63.33 C ATOM 106 O ILE A 7 -13.368 8.789 11.974 1.00 42.53 O ATOM 107 CB ILE A 7 -11.874 6.253 13.018 1.00 44.14 C ATOM 108 CG1 ILE A 7 -11.099 6.154 11.702 1.00 11.24 C ATOM 109 CG2 ILE A 7 -11.702 4.982 13.836 1.00 33.25 C ATOM 110 CD1 ILE A 7 -9.626 6.467 11.844 1.00 73.35 C ATOM 0 H ILE A 7 -13.351 6.549 10.646 1.00 50.01 H new ATOM 0 HA ILE A 7 -13.965 5.966 13.468 1.00 1.52 H new ATOM 0 HB ILE A 7 -11.474 7.089 13.592 1.00 44.14 H new ATOM 0 HG12 ILE A 7 -11.211 5.148 11.298 1.00 11.24 H new ATOM 0 HG13 ILE A 7 -11.540 6.839 10.978 1.00 11.24 H new ATOM 0 HG21 ILE A 7 -10.642 4.811 14.023 1.00 33.25 H new ATOM 0 HG22 ILE A 7 -12.226 5.087 14.786 1.00 33.25 H new ATOM 0 HG23 ILE A 7 -12.114 4.136 13.286 1.00 33.25 H new ATOM 0 HD11 ILE A 7 -9.140 6.377 10.873 1.00 73.35 H new ATOM 0 HD12 ILE A 7 -9.504 7.484 12.218 1.00 73.35 H new ATOM 0 HD13 ILE A 7 -9.171 5.766 12.544 1.00 73.35 H new ATOM 122 N ASN A 8 -14.189 8.397 14.031 1.00 53.54 N ATOM 123 CA ASN A 8 -14.503 9.797 14.292 1.00 30.01 C ATOM 124 C ASN A 8 -14.435 10.099 15.786 1.00 23.03 C ATOM 125 O ASN A 8 -15.193 9.541 16.578 1.00 71.10 O ATOM 126 CB ASN A 8 -15.894 10.138 13.754 1.00 42.13 C ATOM 127 CG ASN A 8 -15.842 10.760 12.372 1.00 20.43 C ATOM 128 OD1 ASN A 8 -15.053 11.670 12.118 1.00 31.30 O ATOM 129 ND2 ASN A 8 -16.687 10.271 11.471 1.00 21.14 N ATOM 0 H ASN A 8 -14.422 7.763 14.795 1.00 53.54 H new ATOM 0 HA ASN A 8 -13.763 10.412 13.780 1.00 30.01 H new ATOM 0 HB2 ASN A 8 -16.499 9.232 13.719 1.00 42.13 H new ATOM 0 HB3 ASN A 8 -16.388 10.825 14.441 1.00 42.13 H new ATOM 0 HD21 ASN A 8 -16.699 10.651 10.524 1.00 21.14 H new ATOM 0 HD22 ASN A 8 -17.324 9.516 11.726 1.00 21.14 H new ATOM 136 N GLY A 9 -13.520 10.988 16.163 1.00 44.13 N ATOM 137 CA GLY A 9 -13.370 11.350 17.560 1.00 24.53 C ATOM 138 C GLY A 9 -13.984 12.698 17.878 1.00 72.14 C ATOM 139 O GLY A 9 -14.651 13.301 17.037 1.00 32.05 O ATOM 0 H GLY A 9 -12.881 11.463 15.526 1.00 44.13 H new ATOM 0 HA2 GLY A 9 -13.836 10.586 18.182 1.00 24.53 H new ATOM 0 HA3 GLY A 9 -12.311 11.367 17.816 1.00 24.53 H new ATOM 143 N LYS A 10 -13.761 13.175 19.099 1.00 72.13 N ATOM 144 CA LYS A 10 -14.297 14.462 19.528 1.00 72.05 C ATOM 145 C LYS A 10 -13.945 15.559 18.528 1.00 63.11 C ATOM 146 O LYS A 10 -14.812 16.314 18.088 1.00 65.33 O ATOM 147 CB LYS A 10 -13.756 14.826 20.913 1.00 32.44 C ATOM 148 CG LYS A 10 -14.664 15.759 21.694 1.00 32.32 C ATOM 149 CD LYS A 10 -13.961 16.329 22.915 1.00 62.24 C ATOM 150 CE LYS A 10 -13.648 15.243 23.935 1.00 15.44 C ATOM 151 NZ LYS A 10 -13.133 15.813 25.210 1.00 31.41 N1+ ATOM 0 H LYS A 10 -13.213 12.689 19.809 1.00 72.13 H new ATOM 0 HA LYS A 10 -15.382 14.377 19.579 1.00 72.05 H new ATOM 0 HB2 LYS A 10 -13.607 13.912 21.488 1.00 32.44 H new ATOM 0 HB3 LYS A 10 -12.778 15.294 20.800 1.00 32.44 H new ATOM 0 HG2 LYS A 10 -14.992 16.574 21.048 1.00 32.32 H new ATOM 0 HG3 LYS A 10 -15.559 15.220 22.007 1.00 32.32 H new ATOM 0 HD2 LYS A 10 -13.037 16.819 22.609 1.00 62.24 H new ATOM 0 HD3 LYS A 10 -14.589 17.092 23.375 1.00 62.24 H new ATOM 0 HE2 LYS A 10 -14.548 14.661 24.134 1.00 15.44 H new ATOM 0 HE3 LYS A 10 -12.910 14.556 23.520 1.00 15.44 H new ATOM 0 HZ1 LYS A 10 -12.932 15.042 25.879 1.00 31.41 H new ATOM 0 HZ2 LYS A 10 -12.260 16.347 25.024 1.00 31.41 H new ATOM 0 HZ3 LYS A 10 -13.847 16.449 25.619 1.00 31.41 H new ATOM 165 N THR A 11 -12.666 15.642 18.173 1.00 52.24 N ATOM 166 CA THR A 11 -12.200 16.646 17.225 1.00 53.11 C ATOM 167 C THR A 11 -11.155 16.065 16.279 1.00 63.12 C ATOM 168 O THR A 11 -10.295 16.786 15.769 1.00 32.44 O ATOM 169 CB THR A 11 -11.601 17.866 17.948 1.00 23.21 C ATOM 170 OG1 THR A 11 -12.365 18.163 19.122 1.00 41.44 O ATOM 171 CG2 THR A 11 -11.576 19.080 17.032 1.00 21.24 C ATOM 0 H THR A 11 -11.935 15.026 18.528 1.00 52.24 H new ATOM 0 HA THR A 11 -13.069 16.966 16.650 1.00 53.11 H new ATOM 0 HB THR A 11 -10.577 17.625 18.233 1.00 23.21 H new ATOM 0 HG1 THR A 11 -11.977 18.939 19.577 1.00 41.44 H new ATOM 0 HG21 THR A 11 -11.149 19.929 17.565 1.00 21.24 H new ATOM 0 HG22 THR A 11 -10.969 18.860 16.153 1.00 21.24 H new ATOM 0 HG23 THR A 11 -12.592 19.321 16.720 1.00 21.24 H new ATOM 179 N LEU A 12 -11.233 14.759 16.047 1.00 13.13 N ATOM 180 CA LEU A 12 -10.293 14.082 15.161 1.00 70.51 C ATOM 181 C LEU A 12 -11.028 13.363 14.034 1.00 2.31 C ATOM 182 O LEU A 12 -12.013 12.664 14.268 1.00 72.25 O ATOM 183 CB LEU A 12 -9.447 13.083 15.951 1.00 31.31 C ATOM 184 CG LEU A 12 -10.091 11.724 16.224 1.00 44.23 C ATOM 185 CD1 LEU A 12 -9.741 10.735 15.122 1.00 31.23 C ATOM 186 CD2 LEU A 12 -9.656 11.189 17.580 1.00 45.32 C ATOM 0 H LEU A 12 -11.938 14.148 16.460 1.00 13.13 H new ATOM 0 HA LEU A 12 -9.639 14.835 14.721 1.00 70.51 H new ATOM 0 HB2 LEU A 12 -8.515 12.919 15.409 1.00 31.31 H new ATOM 0 HB3 LEU A 12 -9.184 13.536 16.907 1.00 31.31 H new ATOM 0 HG LEU A 12 -11.173 11.854 16.237 1.00 44.23 H new ATOM 0 HD11 LEU A 12 -10.209 9.773 15.334 1.00 31.23 H new ATOM 0 HD12 LEU A 12 -10.104 11.112 14.166 1.00 31.23 H new ATOM 0 HD13 LEU A 12 -8.659 10.610 15.075 1.00 31.23 H new ATOM 0 HD21 LEU A 12 -10.125 10.221 17.757 1.00 45.32 H new ATOM 0 HD22 LEU A 12 -8.572 11.076 17.596 1.00 45.32 H new ATOM 0 HD23 LEU A 12 -9.959 11.887 18.361 1.00 45.32 H new ATOM 198 N LYS A 13 -10.541 13.540 12.810 1.00 52.41 N ATOM 199 CA LYS A 13 -11.149 12.907 11.646 1.00 33.25 C ATOM 200 C LYS A 13 -10.705 11.452 11.524 1.00 62.21 C ATOM 201 O LYS A 13 -9.803 11.007 12.233 1.00 61.54 O ATOM 202 CB LYS A 13 -10.781 13.672 10.373 1.00 15.33 C ATOM 203 CG LYS A 13 -11.648 14.894 10.127 1.00 21.25 C ATOM 204 CD LYS A 13 -11.086 16.125 10.817 1.00 30.31 C ATOM 205 CE LYS A 13 -10.054 16.829 9.949 1.00 3.24 C ATOM 206 NZ LYS A 13 -9.174 17.725 10.750 1.00 44.42 N1+ ATOM 0 H LYS A 13 -9.727 14.117 12.599 1.00 52.41 H new ATOM 0 HA LYS A 13 -12.231 12.929 11.775 1.00 33.25 H new ATOM 0 HB2 LYS A 13 -9.738 13.983 10.435 1.00 15.33 H new ATOM 0 HB3 LYS A 13 -10.863 13.000 9.519 1.00 15.33 H new ATOM 0 HG2 LYS A 13 -11.722 15.079 9.055 1.00 21.25 H new ATOM 0 HG3 LYS A 13 -12.658 14.703 10.488 1.00 21.25 H new ATOM 0 HD2 LYS A 13 -11.897 16.814 11.051 1.00 30.31 H new ATOM 0 HD3 LYS A 13 -10.630 15.836 11.764 1.00 30.31 H new ATOM 0 HE2 LYS A 13 -9.444 16.086 9.435 1.00 3.24 H new ATOM 0 HE3 LYS A 13 -10.562 17.411 9.181 1.00 3.24 H new ATOM 0 HZ1 LYS A 13 -8.485 18.186 10.122 1.00 44.42 H new ATOM 0 HZ2 LYS A 13 -9.753 18.450 11.221 1.00 44.42 H new ATOM 0 HZ3 LYS A 13 -8.669 17.166 11.467 1.00 44.42 H new ATOM 220 N GLY A 14 -11.342 10.717 10.618 1.00 52.12 N ATOM 221 CA GLY A 14 -10.996 9.322 10.418 1.00 23.22 C ATOM 222 C GLY A 14 -11.816 8.672 9.321 1.00 2.14 C ATOM 223 O GLY A 14 -13.038 8.813 9.285 1.00 65.40 O ATOM 0 H GLY A 14 -12.092 11.063 10.019 1.00 52.12 H new ATOM 0 HA2 GLY A 14 -9.937 9.246 10.170 1.00 23.22 H new ATOM 0 HA3 GLY A 14 -11.145 8.777 11.350 1.00 23.22 H new ATOM 227 N GLU A 15 -11.142 7.962 8.422 1.00 14.50 N ATOM 228 CA GLU A 15 -11.817 7.291 7.317 1.00 63.23 C ATOM 229 C GLU A 15 -10.821 6.508 6.467 1.00 22.40 C ATOM 230 O GLU A 15 -9.945 7.085 5.824 1.00 63.53 O ATOM 231 CB GLU A 15 -12.554 8.311 6.447 1.00 32.43 C ATOM 232 CG GLU A 15 -11.721 9.534 6.104 1.00 62.44 C ATOM 233 CD GLU A 15 -12.069 10.115 4.747 1.00 41.31 C ATOM 234 OE1 GLU A 15 -12.384 9.329 3.829 1.00 71.35 O ATOM 235 OE2 GLU A 15 -12.024 11.354 4.601 1.00 20.14 O1- ATOM 0 H GLU A 15 -10.130 7.837 8.437 1.00 14.50 H new ATOM 0 HA GLU A 15 -12.540 6.591 7.737 1.00 63.23 H new ATOM 0 HB2 GLU A 15 -12.870 7.827 5.523 1.00 32.43 H new ATOM 0 HB3 GLU A 15 -13.458 8.631 6.965 1.00 32.43 H new ATOM 0 HG2 GLU A 15 -11.868 10.296 6.870 1.00 62.44 H new ATOM 0 HG3 GLU A 15 -10.665 9.266 6.120 1.00 62.44 H new ATOM 242 N THR A 16 -10.962 5.185 6.470 1.00 22.52 N ATOM 243 CA THR A 16 -10.075 4.321 5.702 1.00 32.40 C ATOM 244 C THR A 16 -10.599 2.890 5.665 1.00 52.24 C ATOM 245 O THR A 16 -11.345 2.467 6.549 1.00 23.52 O ATOM 246 CB THR A 16 -8.648 4.319 6.284 1.00 13.15 C ATOM 247 OG1 THR A 16 -7.816 3.424 5.538 1.00 11.32 O ATOM 248 CG2 THR A 16 -8.662 3.905 7.748 1.00 11.44 C ATOM 0 H THR A 16 -11.682 4.690 6.996 1.00 22.52 H new ATOM 0 HA THR A 16 -10.044 4.721 4.688 1.00 32.40 H new ATOM 0 HB THR A 16 -8.248 5.331 6.212 1.00 13.15 H new ATOM 0 HG1 THR A 16 -6.911 3.430 5.913 1.00 11.32 H new ATOM 0 HG21 THR A 16 -7.644 3.911 8.137 1.00 11.44 H new ATOM 0 HG22 THR A 16 -9.273 4.605 8.318 1.00 11.44 H new ATOM 0 HG23 THR A 16 -9.079 2.902 7.839 1.00 11.44 H new ATOM 256 N THR A 17 -10.202 2.145 4.637 1.00 11.23 N ATOM 257 CA THR A 17 -10.631 0.760 4.487 1.00 14.12 C ATOM 258 C THR A 17 -9.491 -0.205 4.784 1.00 70.32 C ATOM 259 O THR A 17 -8.344 0.208 4.966 1.00 33.44 O ATOM 260 CB THR A 17 -11.161 0.489 3.065 1.00 71.03 C ATOM 261 OG1 THR A 17 -10.079 0.506 2.127 1.00 44.12 O ATOM 262 CG2 THR A 17 -12.199 1.527 2.667 1.00 3.43 C ATOM 0 H THR A 17 -9.584 2.478 3.897 1.00 11.23 H new ATOM 0 HA THR A 17 -11.435 0.598 5.205 1.00 14.12 H new ATOM 0 HB THR A 17 -11.632 -0.494 3.058 1.00 71.03 H new ATOM 0 HG1 THR A 17 -10.424 0.331 1.226 1.00 44.12 H new ATOM 0 HG21 THR A 17 -12.558 1.315 1.660 1.00 3.43 H new ATOM 0 HG22 THR A 17 -13.035 1.492 3.365 1.00 3.43 H new ATOM 0 HG23 THR A 17 -11.749 2.519 2.690 1.00 3.43 H new ATOM 270 N THR A 18 -9.810 -1.494 4.832 1.00 13.41 N ATOM 271 CA THR A 18 -8.811 -2.519 5.108 1.00 41.41 C ATOM 272 C THR A 18 -9.316 -3.901 4.708 1.00 32.04 C ATOM 273 O THR A 18 -10.522 -4.142 4.664 1.00 23.54 O ATOM 274 CB THR A 18 -8.423 -2.539 6.599 1.00 61.12 C ATOM 275 OG1 THR A 18 -7.429 -3.542 6.834 1.00 4.23 O ATOM 276 CG2 THR A 18 -9.640 -2.811 7.471 1.00 2.15 C ATOM 0 H THR A 18 -10.753 -1.853 4.683 1.00 13.41 H new ATOM 0 HA THR A 18 -7.931 -2.270 4.514 1.00 41.41 H new ATOM 0 HB THR A 18 -8.020 -1.560 6.859 1.00 61.12 H new ATOM 0 HG1 THR A 18 -7.187 -3.547 7.784 1.00 4.23 H new ATOM 0 HG21 THR A 18 -9.342 -2.820 8.519 1.00 2.15 H new ATOM 0 HG22 THR A 18 -10.383 -2.030 7.312 1.00 2.15 H new ATOM 0 HG23 THR A 18 -10.068 -3.778 7.207 1.00 2.15 H new ATOM 284 N GLU A 19 -8.385 -4.804 4.418 1.00 1.30 N ATOM 285 CA GLU A 19 -8.737 -6.163 4.021 1.00 15.24 C ATOM 286 C GLU A 19 -8.723 -7.102 5.223 1.00 21.24 C ATOM 287 O GLU A 19 -7.734 -7.181 5.952 1.00 40.14 O ATOM 288 CB GLU A 19 -7.769 -6.673 2.951 1.00 74.51 C ATOM 289 CG GLU A 19 -7.918 -8.156 2.653 1.00 54.53 C ATOM 290 CD GLU A 19 -6.693 -8.956 3.052 1.00 32.41 C ATOM 291 OE1 GLU A 19 -6.842 -9.916 3.836 1.00 43.23 O ATOM 292 OE2 GLU A 19 -5.586 -8.622 2.581 1.00 72.43 O1- ATOM 0 H GLU A 19 -7.382 -4.620 4.450 1.00 1.30 H new ATOM 0 HA GLU A 19 -9.746 -6.143 3.609 1.00 15.24 H new ATOM 0 HB2 GLU A 19 -7.926 -6.109 2.032 1.00 74.51 H new ATOM 0 HB3 GLU A 19 -6.747 -6.477 3.274 1.00 74.51 H new ATOM 0 HG2 GLU A 19 -8.789 -8.544 3.182 1.00 54.53 H new ATOM 0 HG3 GLU A 19 -8.105 -8.292 1.588 1.00 54.53 H new ATOM 299 N ALA A 20 -9.830 -7.812 5.425 1.00 5.32 N ATOM 300 CA ALA A 20 -9.945 -8.746 6.538 1.00 41.31 C ATOM 301 C ALA A 20 -10.519 -10.082 6.076 1.00 71.33 C ATOM 302 O ALA A 20 -11.082 -10.183 4.986 1.00 30.03 O ATOM 303 CB ALA A 20 -10.809 -8.151 7.639 1.00 53.42 C ATOM 0 H ALA A 20 -10.658 -7.757 4.832 1.00 5.32 H new ATOM 0 HA ALA A 20 -8.945 -8.927 6.934 1.00 41.31 H new ATOM 0 HB1 ALA A 20 -10.886 -8.859 8.464 1.00 53.42 H new ATOM 0 HB2 ALA A 20 -10.357 -7.226 7.996 1.00 53.42 H new ATOM 0 HB3 ALA A 20 -11.804 -7.941 7.247 1.00 53.42 H new ATOM 309 N VAL A 21 -10.372 -11.104 6.912 1.00 31.14 N ATOM 310 CA VAL A 21 -10.877 -12.434 6.589 1.00 60.33 C ATOM 311 C VAL A 21 -12.154 -12.739 7.363 1.00 54.12 C ATOM 312 O VAL A 21 -13.128 -13.241 6.801 1.00 12.20 O ATOM 313 CB VAL A 21 -9.831 -13.521 6.897 1.00 14.21 C ATOM 314 CG1 VAL A 21 -10.386 -14.901 6.583 1.00 72.30 C ATOM 315 CG2 VAL A 21 -8.550 -13.263 6.117 1.00 75.05 C ATOM 0 H VAL A 21 -9.908 -11.037 7.818 1.00 31.14 H new ATOM 0 HA VAL A 21 -11.093 -12.440 5.521 1.00 60.33 H new ATOM 0 HB VAL A 21 -9.596 -13.484 7.961 1.00 14.21 H new ATOM 0 HG11 VAL A 21 -9.632 -15.656 6.807 1.00 72.30 H new ATOM 0 HG12 VAL A 21 -11.273 -15.083 7.189 1.00 72.30 H new ATOM 0 HG13 VAL A 21 -10.651 -14.955 5.527 1.00 72.30 H new ATOM 0 HG21 VAL A 21 -7.821 -14.041 6.346 1.00 75.05 H new ATOM 0 HG22 VAL A 21 -8.766 -13.272 5.049 1.00 75.05 H new ATOM 0 HG23 VAL A 21 -8.143 -12.291 6.396 1.00 75.05 H new ATOM 325 N ASP A 22 -12.143 -12.434 8.656 1.00 21.41 N ATOM 326 CA ASP A 22 -13.301 -12.675 9.509 1.00 53.34 C ATOM 327 C ASP A 22 -13.567 -11.477 10.415 1.00 72.14 C ATOM 328 O ASP A 22 -12.866 -10.468 10.349 1.00 22.13 O ATOM 329 CB ASP A 22 -13.088 -13.931 10.353 1.00 33.12 C ATOM 330 CG ASP A 22 -12.847 -15.165 9.506 1.00 22.14 C ATOM 331 OD1 ASP A 22 -11.782 -15.798 9.667 1.00 55.43 O ATOM 332 OD2 ASP A 22 -13.723 -15.498 8.681 1.00 23.42 O1- ATOM 0 H ASP A 22 -11.345 -12.019 9.137 1.00 21.41 H new ATOM 0 HA ASP A 22 -14.169 -12.822 8.867 1.00 53.34 H new ATOM 0 HB2 ASP A 22 -12.238 -13.778 11.017 1.00 33.12 H new ATOM 0 HB3 ASP A 22 -13.961 -14.093 10.985 1.00 33.12 H new ATOM 337 N ALA A 23 -14.587 -11.595 11.260 1.00 70.44 N ATOM 338 CA ALA A 23 -14.945 -10.523 12.179 1.00 33.23 C ATOM 339 C ALA A 23 -13.856 -10.310 13.225 1.00 61.22 C ATOM 340 O ALA A 23 -13.762 -9.241 13.828 1.00 2.11 O ATOM 341 CB ALA A 23 -16.275 -10.827 12.853 1.00 15.02 C ATOM 0 H ALA A 23 -15.179 -12.423 11.326 1.00 70.44 H new ATOM 0 HA ALA A 23 -15.044 -9.603 11.603 1.00 33.23 H new ATOM 0 HB1 ALA A 23 -16.530 -10.017 13.537 1.00 15.02 H new ATOM 0 HB2 ALA A 23 -17.053 -10.921 12.096 1.00 15.02 H new ATOM 0 HB3 ALA A 23 -16.196 -11.761 13.410 1.00 15.02 H new ATOM 347 N ALA A 24 -13.036 -11.334 13.436 1.00 11.33 N ATOM 348 CA ALA A 24 -11.953 -11.258 14.408 1.00 2.34 C ATOM 349 C ALA A 24 -10.699 -10.651 13.787 1.00 25.32 C ATOM 350 O ALA A 24 -9.936 -9.954 14.457 1.00 1.02 O ATOM 351 CB ALA A 24 -11.650 -12.640 14.969 1.00 14.44 C ATOM 0 H ALA A 24 -13.101 -12.226 12.946 1.00 11.33 H new ATOM 0 HA ALA A 24 -12.274 -10.609 15.223 1.00 2.34 H new ATOM 0 HB1 ALA A 24 -10.839 -12.569 15.694 1.00 14.44 H new ATOM 0 HB2 ALA A 24 -12.540 -13.037 15.458 1.00 14.44 H new ATOM 0 HB3 ALA A 24 -11.354 -13.305 14.158 1.00 14.44 H new ATOM 357 N THR A 25 -10.490 -10.921 12.502 1.00 32.31 N ATOM 358 CA THR A 25 -9.328 -10.404 11.791 1.00 43.24 C ATOM 359 C THR A 25 -9.188 -8.898 11.989 1.00 13.41 C ATOM 360 O THR A 25 -8.086 -8.390 12.194 1.00 73.23 O ATOM 361 CB THR A 25 -9.412 -10.707 10.283 1.00 31.24 C ATOM 362 OG1 THR A 25 -9.440 -12.121 10.068 1.00 53.14 O ATOM 363 CG2 THR A 25 -8.230 -10.099 9.543 1.00 62.42 C ATOM 0 H THR A 25 -11.111 -11.495 11.932 1.00 32.31 H new ATOM 0 HA THR A 25 -8.454 -10.905 12.206 1.00 43.24 H new ATOM 0 HB THR A 25 -10.330 -10.264 9.896 1.00 31.24 H new ATOM 0 HG1 THR A 25 -8.596 -12.406 9.659 1.00 53.14 H new ATOM 0 HG21 THR A 25 -8.311 -10.326 8.480 1.00 62.42 H new ATOM 0 HG22 THR A 25 -8.229 -9.018 9.684 1.00 62.42 H new ATOM 0 HG23 THR A 25 -7.302 -10.517 9.934 1.00 62.42 H new ATOM 371 N ALA A 26 -10.312 -8.191 11.927 1.00 63.14 N ATOM 372 CA ALA A 26 -10.314 -6.744 12.101 1.00 13.33 C ATOM 373 C ALA A 26 -10.198 -6.369 13.575 1.00 72.14 C ATOM 374 O ALA A 26 -9.739 -5.279 13.913 1.00 44.40 O ATOM 375 CB ALA A 26 -11.574 -6.141 11.500 1.00 71.03 C ATOM 0 H ALA A 26 -11.232 -8.597 11.758 1.00 63.14 H new ATOM 0 HA ALA A 26 -9.447 -6.339 11.579 1.00 13.33 H new ATOM 0 HB1 ALA A 26 -11.561 -5.060 11.638 1.00 71.03 H new ATOM 0 HB2 ALA A 26 -11.615 -6.371 10.435 1.00 71.03 H new ATOM 0 HB3 ALA A 26 -12.450 -6.560 11.996 1.00 71.03 H new ATOM 381 N GLU A 27 -10.617 -7.280 14.448 1.00 12.13 N ATOM 382 CA GLU A 27 -10.561 -7.044 15.886 1.00 20.51 C ATOM 383 C GLU A 27 -9.144 -7.245 16.415 1.00 41.13 C ATOM 384 O GLU A 27 -8.716 -6.566 17.349 1.00 13.20 O ATOM 385 CB GLU A 27 -11.528 -7.977 16.617 1.00 71.14 C ATOM 386 CG GLU A 27 -11.303 -8.031 18.118 1.00 52.10 C ATOM 387 CD GLU A 27 -12.363 -8.844 18.838 1.00 61.20 C ATOM 388 OE1 GLU A 27 -13.144 -8.248 19.609 1.00 65.13 O ATOM 389 OE2 GLU A 27 -12.409 -10.074 18.632 1.00 64.23 O1- ATOM 0 H GLU A 27 -10.999 -8.188 14.184 1.00 12.13 H new ATOM 0 HA GLU A 27 -10.856 -6.011 16.071 1.00 20.51 H new ATOM 0 HB2 GLU A 27 -12.550 -7.652 16.423 1.00 71.14 H new ATOM 0 HB3 GLU A 27 -11.430 -8.982 16.207 1.00 71.14 H new ATOM 0 HG2 GLU A 27 -10.322 -8.461 18.319 1.00 52.10 H new ATOM 0 HG3 GLU A 27 -11.295 -7.017 18.517 1.00 52.10 H new ATOM 396 N LYS A 28 -8.421 -8.182 15.812 1.00 13.41 N ATOM 397 CA LYS A 28 -7.051 -8.473 16.221 1.00 75.42 C ATOM 398 C LYS A 28 -6.073 -7.494 15.580 1.00 11.53 C ATOM 399 O LYS A 28 -4.987 -7.252 16.109 1.00 51.34 O ATOM 400 CB LYS A 28 -6.678 -9.907 15.839 1.00 40.34 C ATOM 401 CG LYS A 28 -7.454 -10.962 16.607 1.00 71.24 C ATOM 402 CD LYS A 28 -6.633 -12.225 16.804 1.00 62.53 C ATOM 403 CE LYS A 28 -7.313 -13.189 17.765 1.00 52.04 C ATOM 404 NZ LYS A 28 -8.494 -13.849 17.144 1.00 2.51 N1+ ATOM 0 H LYS A 28 -8.760 -8.753 15.038 1.00 13.41 H new ATOM 0 HA LYS A 28 -6.990 -8.364 17.304 1.00 75.42 H new ATOM 0 HB2 LYS A 28 -6.850 -10.046 14.772 1.00 40.34 H new ATOM 0 HB3 LYS A 28 -5.612 -10.055 16.012 1.00 40.34 H new ATOM 0 HG2 LYS A 28 -7.749 -10.563 17.578 1.00 71.24 H new ATOM 0 HG3 LYS A 28 -8.371 -11.203 16.070 1.00 71.24 H new ATOM 0 HD2 LYS A 28 -6.481 -12.715 15.842 1.00 62.53 H new ATOM 0 HD3 LYS A 28 -5.647 -11.963 17.187 1.00 62.53 H new ATOM 0 HE2 LYS A 28 -6.599 -13.948 18.084 1.00 52.04 H new ATOM 0 HE3 LYS A 28 -7.626 -12.650 18.659 1.00 52.04 H new ATOM 0 HZ1 LYS A 28 -8.807 -14.638 17.745 1.00 2.51 H new ATOM 0 HZ2 LYS A 28 -9.267 -13.159 17.048 1.00 2.51 H new ATOM 0 HZ3 LYS A 28 -8.235 -14.211 16.204 1.00 2.51 H new ATOM 418 N VAL A 29 -6.464 -6.932 14.442 1.00 20.31 N ATOM 419 CA VAL A 29 -5.622 -5.977 13.732 1.00 31.12 C ATOM 420 C VAL A 29 -5.822 -4.564 14.266 1.00 21.11 C ATOM 421 O VAL A 29 -4.949 -3.707 14.128 1.00 45.34 O ATOM 422 CB VAL A 29 -5.914 -5.987 12.219 1.00 31.52 C ATOM 423 CG1 VAL A 29 -7.167 -5.179 11.912 1.00 21.12 C ATOM 424 CG2 VAL A 29 -4.721 -5.453 11.442 1.00 22.55 C ATOM 0 H VAL A 29 -7.359 -7.121 13.991 1.00 20.31 H new ATOM 0 HA VAL A 29 -4.589 -6.283 13.898 1.00 31.12 H new ATOM 0 HB VAL A 29 -6.089 -7.017 11.907 1.00 31.52 H new ATOM 0 HG11 VAL A 29 -7.358 -5.197 10.839 1.00 21.12 H new ATOM 0 HG12 VAL A 29 -8.017 -5.612 12.439 1.00 21.12 H new ATOM 0 HG13 VAL A 29 -7.024 -4.149 12.238 1.00 21.12 H new ATOM 0 HG21 VAL A 29 -4.945 -5.468 10.375 1.00 22.55 H new ATOM 0 HG22 VAL A 29 -4.511 -4.430 11.755 1.00 22.55 H new ATOM 0 HG23 VAL A 29 -3.850 -6.078 11.638 1.00 22.55 H new ATOM 434 N PHE A 30 -6.977 -4.326 14.878 1.00 40.52 N ATOM 435 CA PHE A 30 -7.292 -3.016 15.435 1.00 51.54 C ATOM 436 C PHE A 30 -6.502 -2.765 16.716 1.00 75.41 C ATOM 437 O PHE A 30 -6.222 -1.620 17.073 1.00 44.42 O ATOM 438 CB PHE A 30 -8.792 -2.906 15.719 1.00 13.42 C ATOM 439 CG PHE A 30 -9.525 -2.036 14.738 1.00 71.25 C ATOM 440 CD1 PHE A 30 -9.078 -0.755 14.459 1.00 40.22 C ATOM 441 CD2 PHE A 30 -10.662 -2.499 14.095 1.00 12.40 C ATOM 442 CE1 PHE A 30 -9.749 0.049 13.557 1.00 13.41 C ATOM 443 CE2 PHE A 30 -11.337 -1.701 13.191 1.00 65.12 C ATOM 444 CZ PHE A 30 -10.881 -0.424 12.923 1.00 53.43 C ATOM 0 H PHE A 30 -7.711 -5.024 15.001 1.00 40.52 H new ATOM 0 HA PHE A 30 -7.011 -2.260 14.701 1.00 51.54 H new ATOM 0 HB2 PHE A 30 -9.230 -3.904 15.706 1.00 13.42 H new ATOM 0 HB3 PHE A 30 -8.935 -2.508 16.724 1.00 13.42 H new ATOM 0 HD1 PHE A 30 -8.194 -0.380 14.953 1.00 40.22 H new ATOM 0 HD2 PHE A 30 -11.025 -3.495 14.303 1.00 12.40 H new ATOM 0 HE1 PHE A 30 -9.389 1.045 13.348 1.00 13.41 H new ATOM 0 HE2 PHE A 30 -12.220 -2.075 12.694 1.00 65.12 H new ATOM 0 HZ PHE A 30 -11.409 0.203 12.219 1.00 53.43 H new ATOM 454 N LYS A 31 -6.145 -3.844 17.405 1.00 50.12 N ATOM 455 CA LYS A 31 -5.386 -3.743 18.646 1.00 43.21 C ATOM 456 C LYS A 31 -4.103 -2.946 18.436 1.00 22.14 C ATOM 457 O LYS A 31 -3.580 -2.338 19.370 1.00 12.10 O ATOM 458 CB LYS A 31 -5.052 -5.138 19.178 1.00 74.23 C ATOM 459 CG LYS A 31 -3.945 -5.835 18.406 1.00 72.11 C ATOM 460 CD LYS A 31 -2.588 -5.610 19.052 1.00 23.52 C ATOM 461 CE LYS A 31 -2.322 -6.623 20.154 1.00 2.31 C ATOM 462 NZ LYS A 31 -1.481 -6.049 21.242 1.00 3.21 N1+ ATOM 0 H LYS A 31 -6.369 -4.799 17.125 1.00 50.12 H new ATOM 0 HA LYS A 31 -6.001 -3.220 19.378 1.00 43.21 H new ATOM 0 HB2 LYS A 31 -4.758 -5.058 20.225 1.00 74.23 H new ATOM 0 HB3 LYS A 31 -5.950 -5.755 19.145 1.00 74.23 H new ATOM 0 HG2 LYS A 31 -4.152 -6.904 18.356 1.00 72.11 H new ATOM 0 HG3 LYS A 31 -3.927 -5.465 17.381 1.00 72.11 H new ATOM 0 HD2 LYS A 31 -1.807 -5.681 18.295 1.00 23.52 H new ATOM 0 HD3 LYS A 31 -2.542 -4.602 19.464 1.00 23.52 H new ATOM 0 HE2 LYS A 31 -3.270 -6.965 20.569 1.00 2.31 H new ATOM 0 HE3 LYS A 31 -1.825 -7.496 19.732 1.00 2.31 H new ATOM 0 HZ1 LYS A 31 -1.322 -6.770 21.975 1.00 3.21 H new ATOM 0 HZ2 LYS A 31 -0.567 -5.745 20.850 1.00 3.21 H new ATOM 0 HZ3 LYS A 31 -1.967 -5.231 21.661 1.00 3.21 H new ATOM 476 N GLN A 32 -3.602 -2.954 17.205 1.00 74.44 N ATOM 477 CA GLN A 32 -2.380 -2.231 16.874 1.00 71.41 C ATOM 478 C GLN A 32 -2.688 -0.787 16.491 1.00 34.53 C ATOM 479 O GLN A 32 -1.848 0.100 16.644 1.00 74.42 O ATOM 480 CB GLN A 32 -1.644 -2.929 15.729 1.00 63.33 C ATOM 481 CG GLN A 32 -1.269 -4.370 16.036 1.00 50.55 C ATOM 482 CD GLN A 32 -0.081 -4.478 16.970 1.00 32.25 C ATOM 483 OE1 GLN A 32 0.023 -3.740 17.950 1.00 41.13 O ATOM 484 NE2 GLN A 32 0.826 -5.402 16.670 1.00 41.40 N ATOM 0 H GLN A 32 -4.023 -3.453 16.421 1.00 74.44 H new ATOM 0 HA GLN A 32 -1.741 -2.225 17.757 1.00 71.41 H new ATOM 0 HB2 GLN A 32 -2.272 -2.908 14.838 1.00 63.33 H new ATOM 0 HB3 GLN A 32 -0.739 -2.369 15.495 1.00 63.33 H new ATOM 0 HG2 GLN A 32 -2.125 -4.877 16.483 1.00 50.55 H new ATOM 0 HG3 GLN A 32 -1.042 -4.889 15.104 1.00 50.55 H new ATOM 0 HE21 GLN A 32 0.700 -5.992 15.848 1.00 41.40 H new ATOM 0 HE22 GLN A 32 1.648 -5.521 17.262 1.00 41.40 H new ATOM 493 N TYR A 33 -3.898 -0.558 15.991 1.00 74.02 N ATOM 494 CA TYR A 33 -4.316 0.777 15.582 1.00 35.31 C ATOM 495 C TYR A 33 -4.747 1.606 16.789 1.00 72.35 C ATOM 496 O TYR A 33 -4.422 2.789 16.893 1.00 4.44 O ATOM 497 CB TYR A 33 -5.463 0.690 14.575 1.00 61.32 C ATOM 498 CG TYR A 33 -5.002 0.476 13.151 1.00 42.35 C ATOM 499 CD1 TYR A 33 -4.243 -0.635 12.803 1.00 32.34 C ATOM 500 CD2 TYR A 33 -5.325 1.387 12.151 1.00 31.34 C ATOM 501 CE1 TYR A 33 -3.820 -0.833 11.504 1.00 21.04 C ATOM 502 CE2 TYR A 33 -4.908 1.196 10.848 1.00 31.12 C ATOM 503 CZ TYR A 33 -4.154 0.085 10.530 1.00 64.22 C ATOM 504 OH TYR A 33 -3.735 -0.109 9.233 1.00 14.15 O ATOM 0 H TYR A 33 -4.606 -1.280 15.859 1.00 74.02 H new ATOM 0 HA TYR A 33 -3.464 1.268 15.111 1.00 35.31 H new ATOM 0 HB2 TYR A 33 -6.125 -0.127 14.861 1.00 61.32 H new ATOM 0 HB3 TYR A 33 -6.049 1.607 14.624 1.00 61.32 H new ATOM 0 HD1 TYR A 33 -3.979 -1.356 13.562 1.00 32.34 H new ATOM 0 HD2 TYR A 33 -5.912 2.259 12.398 1.00 31.34 H new ATOM 0 HE1 TYR A 33 -3.231 -1.702 11.252 1.00 21.04 H new ATOM 0 HE2 TYR A 33 -5.170 1.912 10.083 1.00 31.12 H new ATOM 0 HH TYR A 33 -4.056 0.628 8.672 1.00 14.15 H new ATOM 514 N PHE A 34 -5.480 0.975 17.701 1.00 54.12 N ATOM 515 CA PHE A 34 -5.957 1.652 18.900 1.00 70.20 C ATOM 516 C PHE A 34 -4.797 2.281 19.667 1.00 12.23 C ATOM 517 O PHE A 34 -4.966 3.286 20.357 1.00 4.21 O ATOM 518 CB PHE A 34 -6.706 0.670 19.803 1.00 75.32 C ATOM 519 CG PHE A 34 -8.110 0.391 19.349 1.00 40.04 C ATOM 520 CD1 PHE A 34 -8.554 -0.911 19.185 1.00 71.45 C ATOM 521 CD2 PHE A 34 -8.987 1.431 19.086 1.00 24.52 C ATOM 522 CE1 PHE A 34 -9.846 -1.172 18.767 1.00 2.34 C ATOM 523 CE2 PHE A 34 -10.280 1.177 18.668 1.00 73.32 C ATOM 524 CZ PHE A 34 -10.709 -0.126 18.508 1.00 32.30 C ATOM 0 H PHE A 34 -5.756 -0.004 17.632 1.00 54.12 H new ATOM 0 HA PHE A 34 -6.639 2.444 18.592 1.00 70.20 H new ATOM 0 HB2 PHE A 34 -6.153 -0.268 19.844 1.00 75.32 H new ATOM 0 HB3 PHE A 34 -6.733 1.069 20.817 1.00 75.32 H new ATOM 0 HD1 PHE A 34 -7.883 -1.733 19.386 1.00 71.45 H new ATOM 0 HD2 PHE A 34 -8.657 2.452 19.209 1.00 24.52 H new ATOM 0 HE1 PHE A 34 -10.179 -2.192 18.643 1.00 2.34 H new ATOM 0 HE2 PHE A 34 -10.954 1.997 18.467 1.00 73.32 H new ATOM 0 HZ PHE A 34 -11.718 -0.326 18.181 1.00 32.30 H new ATOM 534 N ASN A 35 -3.618 1.681 19.541 1.00 74.45 N ATOM 535 CA ASN A 35 -2.429 2.180 20.223 1.00 21.43 C ATOM 536 C ASN A 35 -2.037 3.557 19.694 1.00 11.32 C ATOM 537 O ASN A 35 -1.405 4.346 20.397 1.00 50.20 O ATOM 538 CB ASN A 35 -1.265 1.204 20.045 1.00 33.32 C ATOM 539 CG ASN A 35 -0.127 1.478 21.008 1.00 52.43 C ATOM 540 OD1 ASN A 35 -0.161 1.055 22.163 1.00 61.33 O ATOM 541 ND2 ASN A 35 0.889 2.191 20.535 1.00 62.23 N ATOM 0 H ASN A 35 -3.460 0.849 18.973 1.00 74.45 H new ATOM 0 HA ASN A 35 -2.660 2.269 21.284 1.00 21.43 H new ATOM 0 HB2 ASN A 35 -1.623 0.185 20.191 1.00 33.32 H new ATOM 0 HB3 ASN A 35 -0.895 1.268 19.022 1.00 33.32 H new ATOM 0 HD21 ASN A 35 1.684 2.408 21.137 1.00 62.23 H new ATOM 0 HD22 ASN A 35 0.875 2.521 19.570 1.00 62.23 H new ATOM 548 N ASP A 36 -2.418 3.838 18.453 1.00 62.32 N ATOM 549 CA ASP A 36 -2.108 5.121 17.831 1.00 21.14 C ATOM 550 C ASP A 36 -2.625 6.276 18.682 1.00 22.02 C ATOM 551 O ASP A 36 -1.908 7.243 18.934 1.00 2.42 O ATOM 552 CB ASP A 36 -2.716 5.191 16.429 1.00 61.34 C ATOM 553 CG ASP A 36 -2.229 6.395 15.647 1.00 0.33 C ATOM 554 OD1 ASP A 36 -1.116 6.326 15.083 1.00 64.02 O ATOM 555 OD2 ASP A 36 -2.960 7.405 15.596 1.00 65.12 O1- ATOM 0 H ASP A 36 -2.941 3.196 17.858 1.00 62.32 H new ATOM 0 HA ASP A 36 -1.024 5.208 17.754 1.00 21.14 H new ATOM 0 HB2 ASP A 36 -2.467 4.281 15.882 1.00 61.34 H new ATOM 0 HB3 ASP A 36 -3.802 5.228 16.509 1.00 61.34 H new ATOM 560 N ASN A 37 -3.875 6.169 19.120 1.00 4.40 N ATOM 561 CA ASN A 37 -4.490 7.207 19.941 1.00 42.21 C ATOM 562 C ASN A 37 -4.404 6.849 21.421 1.00 43.41 C ATOM 563 O ASN A 37 -4.501 7.719 22.287 1.00 10.41 O ATOM 564 CB ASN A 37 -5.952 7.408 19.537 1.00 32.10 C ATOM 565 CG ASN A 37 -6.669 8.395 20.437 1.00 30.40 C ATOM 566 OD1 ASN A 37 -7.281 8.012 21.435 1.00 14.11 O ATOM 567 ND2 ASN A 37 -6.599 9.674 20.086 1.00 74.31 N ATOM 0 H ASN A 37 -4.482 5.374 18.920 1.00 4.40 H new ATOM 0 HA ASN A 37 -3.945 8.137 19.777 1.00 42.21 H new ATOM 0 HB2 ASN A 37 -5.996 7.761 18.507 1.00 32.10 H new ATOM 0 HB3 ASN A 37 -6.470 6.449 19.568 1.00 32.10 H new ATOM 0 HD21 ASN A 37 -7.064 10.384 20.652 1.00 74.31 H new ATOM 0 HD22 ASN A 37 -6.081 9.946 19.251 1.00 74.31 H new ATOM 574 N GLY A 38 -4.219 5.564 21.705 1.00 50.50 N ATOM 575 CA GLY A 38 -4.123 5.114 23.082 1.00 45.35 C ATOM 576 C GLY A 38 -5.483 4.928 23.728 1.00 30.52 C ATOM 577 O GLY A 38 -5.609 4.983 24.951 1.00 75.43 O ATOM 0 H GLY A 38 -4.134 4.826 21.006 1.00 50.50 H new ATOM 0 HA2 GLY A 38 -3.576 4.172 23.116 1.00 45.35 H new ATOM 0 HA3 GLY A 38 -3.546 5.838 23.658 1.00 45.35 H new ATOM 581 N LEU A 39 -6.502 4.709 22.905 1.00 25.11 N ATOM 582 CA LEU A 39 -7.859 4.515 23.402 1.00 40.11 C ATOM 583 C LEU A 39 -8.429 3.184 22.924 1.00 75.11 C ATOM 584 O LEU A 39 -8.425 2.888 21.728 1.00 62.22 O ATOM 585 CB LEU A 39 -8.760 5.663 22.943 1.00 53.20 C ATOM 586 CG LEU A 39 -8.865 6.854 23.896 1.00 5.44 C ATOM 587 CD1 LEU A 39 -9.653 6.475 25.140 1.00 62.31 C ATOM 588 CD2 LEU A 39 -7.481 7.361 24.273 1.00 34.32 C ATOM 0 H LEU A 39 -6.414 4.661 21.890 1.00 25.11 H new ATOM 0 HA LEU A 39 -7.822 4.503 24.491 1.00 40.11 H new ATOM 0 HB2 LEU A 39 -8.394 6.023 21.981 1.00 53.20 H new ATOM 0 HB3 LEU A 39 -9.762 5.268 22.775 1.00 53.20 H new ATOM 0 HG LEU A 39 -9.396 7.657 23.385 1.00 5.44 H new ATOM 0 HD11 LEU A 39 -9.717 7.335 25.806 1.00 62.31 H new ATOM 0 HD12 LEU A 39 -10.657 6.162 24.853 1.00 62.31 H new ATOM 0 HD13 LEU A 39 -9.150 5.655 25.653 1.00 62.31 H new ATOM 0 HD21 LEU A 39 -7.576 8.209 24.952 1.00 34.32 H new ATOM 0 HD22 LEU A 39 -6.923 6.564 24.764 1.00 34.32 H new ATOM 0 HD23 LEU A 39 -6.951 7.674 23.374 1.00 34.32 H new ATOM 600 N ASP A 40 -8.921 2.385 23.864 1.00 43.32 N ATOM 601 CA ASP A 40 -9.499 1.086 23.539 1.00 44.34 C ATOM 602 C ASP A 40 -10.987 1.215 23.231 1.00 52.01 C ATOM 603 O ASP A 40 -11.830 0.684 23.954 1.00 74.15 O ATOM 604 CB ASP A 40 -9.287 0.106 24.695 1.00 71.15 C ATOM 605 CG ASP A 40 -7.903 -0.511 24.684 1.00 11.14 C ATOM 606 OD1 ASP A 40 -7.700 -1.526 25.384 1.00 71.55 O ATOM 607 OD2 ASP A 40 -7.022 0.020 23.975 1.00 2.32 O1- ATOM 0 H ASP A 40 -8.931 2.614 24.858 1.00 43.32 H new ATOM 0 HA ASP A 40 -8.995 0.703 22.652 1.00 44.34 H new ATOM 0 HB2 ASP A 40 -9.443 0.625 25.641 1.00 71.15 H new ATOM 0 HB3 ASP A 40 -10.035 -0.685 24.639 1.00 71.15 H new ATOM 612 N GLY A 41 -11.304 1.926 22.153 1.00 70.31 N ATOM 613 CA GLY A 41 -12.691 2.112 21.769 1.00 3.21 C ATOM 614 C GLY A 41 -13.330 0.835 21.262 1.00 41.40 C ATOM 615 O GLY A 41 -12.699 -0.222 21.256 1.00 24.11 O ATOM 0 H GLY A 41 -10.625 2.376 21.539 1.00 70.31 H new ATOM 0 HA2 GLY A 41 -13.255 2.481 22.625 1.00 3.21 H new ATOM 0 HA3 GLY A 41 -12.751 2.876 20.994 1.00 3.21 H new ATOM 619 N GLU A 42 -14.586 0.931 20.838 1.00 65.25 N ATOM 620 CA GLU A 42 -15.310 -0.228 20.329 1.00 61.41 C ATOM 621 C GLU A 42 -15.647 -0.053 18.850 1.00 72.24 C ATOM 622 O GLU A 42 -15.846 1.065 18.376 1.00 50.54 O ATOM 623 CB GLU A 42 -16.594 -0.448 21.133 1.00 41.45 C ATOM 624 CG GLU A 42 -16.347 -0.761 22.599 1.00 12.05 C ATOM 625 CD GLU A 42 -17.129 -1.969 23.077 1.00 53.55 C ATOM 626 OE1 GLU A 42 -16.495 -2.994 23.405 1.00 75.21 O ATOM 627 OE2 GLU A 42 -18.374 -1.890 23.124 1.00 40.42 O1- ATOM 0 H GLU A 42 -15.123 1.798 20.837 1.00 65.25 H new ATOM 0 HA GLU A 42 -14.667 -1.102 20.437 1.00 61.41 H new ATOM 0 HB2 GLU A 42 -17.216 0.444 21.060 1.00 41.45 H new ATOM 0 HB3 GLU A 42 -17.158 -1.267 20.685 1.00 41.45 H new ATOM 0 HG2 GLU A 42 -15.283 -0.937 22.755 1.00 12.05 H new ATOM 0 HG3 GLU A 42 -16.619 0.105 23.202 1.00 12.05 H new ATOM 634 N TRP A 43 -15.709 -1.167 18.129 1.00 2.13 N ATOM 635 CA TRP A 43 -16.021 -1.137 16.705 1.00 32.13 C ATOM 636 C TRP A 43 -17.145 -2.112 16.373 1.00 65.54 C ATOM 637 O TRP A 43 -17.147 -3.254 16.833 1.00 34.44 O ATOM 638 CB TRP A 43 -14.777 -1.476 15.882 1.00 2.11 C ATOM 639 CG TRP A 43 -14.419 -2.931 15.918 1.00 72.11 C ATOM 640 CD1 TRP A 43 -13.855 -3.611 16.959 1.00 11.22 C ATOM 641 CD2 TRP A 43 -14.600 -3.884 14.866 1.00 31.04 C ATOM 642 NE1 TRP A 43 -13.673 -4.930 16.618 1.00 34.11 N ATOM 643 CE2 TRP A 43 -14.125 -5.123 15.339 1.00 63.20 C ATOM 644 CE3 TRP A 43 -15.121 -3.814 13.571 1.00 0.43 C ATOM 645 CZ2 TRP A 43 -14.153 -6.278 14.561 1.00 22.25 C ATOM 646 CZ3 TRP A 43 -15.148 -4.960 12.800 1.00 32.11 C ATOM 647 CH2 TRP A 43 -14.667 -6.179 13.296 1.00 52.11 C ATOM 0 H TRP A 43 -15.548 -2.101 18.507 1.00 2.13 H new ATOM 0 HA TRP A 43 -16.352 -0.130 16.453 1.00 32.13 H new ATOM 0 HB2 TRP A 43 -14.942 -1.175 14.847 1.00 2.11 H new ATOM 0 HB3 TRP A 43 -13.934 -0.893 16.253 1.00 2.11 H new ATOM 0 HD1 TRP A 43 -13.590 -3.176 17.911 1.00 11.22 H new ATOM 0 HE1 TRP A 43 -13.268 -5.648 17.219 1.00 34.11 H new ATOM 0 HE3 TRP A 43 -15.496 -2.880 13.180 1.00 0.43 H new ATOM 0 HZ2 TRP A 43 -13.782 -7.218 14.942 1.00 22.25 H new ATOM 0 HZ3 TRP A 43 -15.547 -4.916 11.797 1.00 32.11 H new ATOM 0 HH2 TRP A 43 -14.702 -7.057 12.668 1.00 52.11 H new ATOM 658 N THR A 44 -18.104 -1.655 15.573 1.00 35.22 N ATOM 659 CA THR A 44 -19.234 -2.486 15.181 1.00 12.12 C ATOM 660 C THR A 44 -18.925 -3.271 13.911 1.00 1.10 C ATOM 661 O THR A 44 -18.015 -2.922 13.160 1.00 62.10 O ATOM 662 CB THR A 44 -20.502 -1.641 14.954 1.00 1.54 C ATOM 663 OG1 THR A 44 -20.593 -0.618 15.952 1.00 5.13 O ATOM 664 CG2 THR A 44 -21.748 -2.512 14.997 1.00 1.40 C ATOM 0 H THR A 44 -18.120 -0.712 15.184 1.00 35.22 H new ATOM 0 HA THR A 44 -19.413 -3.182 16.000 1.00 12.12 H new ATOM 0 HB THR A 44 -20.434 -1.181 13.968 1.00 1.54 H new ATOM 0 HG1 THR A 44 -21.472 -0.188 15.900 1.00 5.13 H new ATOM 0 HG21 THR A 44 -22.630 -1.893 14.834 1.00 1.40 H new ATOM 0 HG22 THR A 44 -21.688 -3.271 14.217 1.00 1.40 H new ATOM 0 HG23 THR A 44 -21.820 -2.997 15.971 1.00 1.40 H new ATOM 672 N TYR A 45 -19.690 -4.331 13.676 1.00 71.21 N ATOM 673 CA TYR A 45 -19.498 -5.167 12.496 1.00 50.22 C ATOM 674 C TYR A 45 -20.773 -5.234 11.662 1.00 11.11 C ATOM 675 O TYR A 45 -21.687 -6.001 11.965 1.00 32.41 O ATOM 676 CB TYR A 45 -19.069 -6.577 12.908 1.00 42.23 C ATOM 677 CG TYR A 45 -19.795 -7.098 14.128 1.00 1.03 C ATOM 678 CD1 TYR A 45 -20.928 -7.891 14.000 1.00 2.14 C ATOM 679 CD2 TYR A 45 -19.347 -6.795 15.409 1.00 73.12 C ATOM 680 CE1 TYR A 45 -21.595 -8.369 15.112 1.00 22.15 C ATOM 681 CE2 TYR A 45 -20.007 -7.270 16.526 1.00 63.35 C ATOM 682 CZ TYR A 45 -21.129 -8.056 16.373 1.00 2.03 C ATOM 683 OH TYR A 45 -21.790 -8.529 17.484 1.00 74.15 O ATOM 0 H TYR A 45 -20.449 -4.632 14.287 1.00 71.21 H new ATOM 0 HA TYR A 45 -18.712 -4.718 11.889 1.00 50.22 H new ATOM 0 HB2 TYR A 45 -19.241 -7.258 12.075 1.00 42.23 H new ATOM 0 HB3 TYR A 45 -17.997 -6.579 13.105 1.00 42.23 H new ATOM 0 HD1 TYR A 45 -21.294 -8.138 13.015 1.00 2.14 H new ATOM 0 HD2 TYR A 45 -18.469 -6.178 15.533 1.00 73.12 H new ATOM 0 HE1 TYR A 45 -22.475 -8.984 14.995 1.00 22.15 H new ATOM 0 HE2 TYR A 45 -19.646 -7.027 17.514 1.00 63.35 H new ATOM 0 HH TYR A 45 -21.333 -8.219 18.293 1.00 74.15 H new ATOM 693 N ASP A 46 -20.826 -4.426 10.609 1.00 55.01 N ATOM 694 CA ASP A 46 -21.989 -4.393 9.729 1.00 30.22 C ATOM 695 C ASP A 46 -21.663 -5.021 8.376 1.00 24.40 C ATOM 696 O ASP A 46 -21.208 -4.339 7.458 1.00 75.35 O ATOM 697 CB ASP A 46 -22.468 -2.953 9.534 1.00 4.11 C ATOM 698 CG ASP A 46 -22.383 -2.139 10.810 1.00 63.30 C ATOM 699 OD1 ASP A 46 -22.055 -0.936 10.725 1.00 43.02 O ATOM 700 OD2 ASP A 46 -22.648 -2.702 11.892 1.00 32.51 O1- ATOM 0 H ASP A 46 -20.078 -3.785 10.344 1.00 55.01 H new ATOM 0 HA ASP A 46 -22.785 -4.972 10.197 1.00 30.22 H new ATOM 0 HB2 ASP A 46 -21.868 -2.475 8.760 1.00 4.11 H new ATOM 0 HB3 ASP A 46 -23.498 -2.960 9.179 1.00 4.11 H new ATOM 705 N ASP A 47 -21.899 -6.323 8.263 1.00 64.35 N ATOM 706 CA ASP A 47 -21.631 -7.044 7.023 1.00 64.05 C ATOM 707 C ASP A 47 -22.676 -6.707 5.963 1.00 73.54 C ATOM 708 O ASP A 47 -22.418 -6.825 4.766 1.00 11.45 O ATOM 709 CB ASP A 47 -21.613 -8.551 7.278 1.00 74.42 C ATOM 710 CG ASP A 47 -20.451 -9.241 6.589 1.00 32.32 C ATOM 711 OD1 ASP A 47 -20.509 -9.407 5.353 1.00 63.11 O ATOM 712 OD2 ASP A 47 -19.484 -9.612 7.286 1.00 50.20 O1- ATOM 0 H ASP A 47 -22.275 -6.901 9.014 1.00 64.35 H new ATOM 0 HA ASP A 47 -20.653 -6.735 6.655 1.00 64.05 H new ATOM 0 HB2 ASP A 47 -21.556 -8.734 8.351 1.00 74.42 H new ATOM 0 HB3 ASP A 47 -22.549 -8.987 6.929 1.00 74.42 H new ATOM 717 N ALA A 48 -23.854 -6.289 6.412 1.00 23.23 N ATOM 718 CA ALA A 48 -24.936 -5.936 5.503 1.00 0.22 C ATOM 719 C ALA A 48 -24.491 -4.871 4.507 1.00 50.12 C ATOM 720 O ALA A 48 -24.982 -4.815 3.378 1.00 14.31 O ATOM 721 CB ALA A 48 -26.148 -5.453 6.287 1.00 22.11 C ATOM 0 H ALA A 48 -24.083 -6.187 7.401 1.00 23.23 H new ATOM 0 HA ALA A 48 -25.211 -6.829 4.942 1.00 0.22 H new ATOM 0 HB1 ALA A 48 -26.949 -5.193 5.595 1.00 22.11 H new ATOM 0 HB2 ALA A 48 -26.488 -6.244 6.955 1.00 22.11 H new ATOM 0 HB3 ALA A 48 -25.876 -4.576 6.874 1.00 22.11 H new ATOM 727 N THR A 49 -23.556 -4.025 4.930 1.00 50.11 N ATOM 728 CA THR A 49 -23.046 -2.961 4.074 1.00 53.35 C ATOM 729 C THR A 49 -21.523 -3.004 3.994 1.00 32.51 C ATOM 730 O THR A 49 -20.907 -2.219 3.273 1.00 1.35 O ATOM 731 CB THR A 49 -23.481 -1.574 4.583 1.00 71.34 C ATOM 732 OG1 THR A 49 -22.623 -1.149 5.647 1.00 40.24 O ATOM 733 CG2 THR A 49 -24.923 -1.605 5.070 1.00 70.23 C ATOM 0 H THR A 49 -23.137 -4.056 5.859 1.00 50.11 H new ATOM 0 HA THR A 49 -23.466 -3.124 3.081 1.00 53.35 H new ATOM 0 HB THR A 49 -23.407 -0.869 3.755 1.00 71.34 H new ATOM 0 HG1 THR A 49 -22.906 -0.266 5.963 1.00 40.24 H new ATOM 0 HG21 THR A 49 -25.209 -0.615 5.425 1.00 70.23 H new ATOM 0 HG22 THR A 49 -25.578 -1.899 4.250 1.00 70.23 H new ATOM 0 HG23 THR A 49 -25.017 -2.323 5.885 1.00 70.23 H new ATOM 741 N LYS A 50 -20.922 -3.926 4.736 1.00 1.54 N ATOM 742 CA LYS A 50 -19.471 -4.074 4.748 1.00 53.32 C ATOM 743 C LYS A 50 -18.798 -2.799 5.247 1.00 12.34 C ATOM 744 O LYS A 50 -17.868 -2.289 4.622 1.00 63.21 O ATOM 745 CB LYS A 50 -18.962 -4.416 3.346 1.00 21.43 C ATOM 746 CG LYS A 50 -19.602 -5.660 2.753 1.00 41.35 C ATOM 747 CD LYS A 50 -20.796 -5.312 1.880 1.00 45.41 C ATOM 748 CE LYS A 50 -21.236 -6.501 1.040 1.00 51.13 C ATOM 749 NZ LYS A 50 -22.684 -6.801 1.220 1.00 23.15 N1+ ATOM 0 H LYS A 50 -21.417 -4.584 5.338 1.00 1.54 H new ATOM 0 HA LYS A 50 -19.219 -4.887 5.429 1.00 53.32 H new ATOM 0 HB2 LYS A 50 -19.150 -3.570 2.684 1.00 21.43 H new ATOM 0 HB3 LYS A 50 -17.882 -4.557 3.385 1.00 21.43 H new ATOM 0 HG2 LYS A 50 -18.864 -6.203 2.162 1.00 41.35 H new ATOM 0 HG3 LYS A 50 -19.919 -6.325 3.556 1.00 41.35 H new ATOM 0 HD2 LYS A 50 -21.624 -4.982 2.508 1.00 45.41 H new ATOM 0 HD3 LYS A 50 -20.540 -4.478 1.227 1.00 45.41 H new ATOM 0 HE2 LYS A 50 -21.035 -6.297 -0.012 1.00 51.13 H new ATOM 0 HE3 LYS A 50 -20.647 -7.377 1.313 1.00 51.13 H new ATOM 0 HZ1 LYS A 50 -22.945 -7.617 0.631 1.00 23.15 H new ATOM 0 HZ2 LYS A 50 -22.871 -7.021 2.219 1.00 23.15 H new ATOM 0 HZ3 LYS A 50 -23.248 -5.975 0.936 1.00 23.15 H new ATOM 763 N THR A 51 -19.273 -2.289 6.379 1.00 31.20 N ATOM 764 CA THR A 51 -18.718 -1.074 6.962 1.00 61.12 C ATOM 765 C THR A 51 -18.778 -1.118 8.485 1.00 62.14 C ATOM 766 O THR A 51 -19.755 -1.595 9.064 1.00 73.43 O ATOM 767 CB THR A 51 -19.463 0.179 6.466 1.00 32.52 C ATOM 768 OG1 THR A 51 -19.188 0.394 5.077 1.00 53.45 O ATOM 769 CG2 THR A 51 -19.051 1.406 7.266 1.00 12.04 C ATOM 0 H THR A 51 -20.041 -2.699 6.910 1.00 31.20 H new ATOM 0 HA THR A 51 -17.677 -1.018 6.643 1.00 61.12 H new ATOM 0 HB THR A 51 -20.532 0.018 6.604 1.00 32.52 H new ATOM 0 HG1 THR A 51 -19.667 1.192 4.768 1.00 53.45 H new ATOM 0 HG21 THR A 51 -19.590 2.279 6.897 1.00 12.04 H new ATOM 0 HG22 THR A 51 -19.288 1.251 8.318 1.00 12.04 H new ATOM 0 HG23 THR A 51 -17.979 1.569 7.156 1.00 12.04 H new ATOM 777 N PHE A 52 -17.729 -0.617 9.129 1.00 14.34 N ATOM 778 CA PHE A 52 -17.664 -0.600 10.586 1.00 35.52 C ATOM 779 C PHE A 52 -17.719 0.831 11.115 1.00 4.13 C ATOM 780 O PHE A 52 -17.207 1.758 10.488 1.00 71.20 O ATOM 781 CB PHE A 52 -16.384 -1.285 11.067 1.00 0.25 C ATOM 782 CG PHE A 52 -16.124 -2.607 10.404 1.00 60.12 C ATOM 783 CD1 PHE A 52 -17.154 -3.514 10.212 1.00 10.24 C ATOM 784 CD2 PHE A 52 -14.852 -2.943 9.972 1.00 61.13 C ATOM 785 CE1 PHE A 52 -16.920 -4.732 9.602 1.00 62.42 C ATOM 786 CE2 PHE A 52 -14.611 -4.159 9.360 1.00 33.12 C ATOM 787 CZ PHE A 52 -15.647 -5.055 9.176 1.00 13.01 C ATOM 0 H PHE A 52 -16.913 -0.218 8.665 1.00 14.34 H new ATOM 0 HA PHE A 52 -18.526 -1.145 10.971 1.00 35.52 H new ATOM 0 HB2 PHE A 52 -15.537 -0.624 10.884 1.00 0.25 H new ATOM 0 HB3 PHE A 52 -16.445 -1.434 12.145 1.00 0.25 H new ATOM 0 HD1 PHE A 52 -18.152 -3.266 10.543 1.00 10.24 H new ATOM 0 HD2 PHE A 52 -14.039 -2.247 10.115 1.00 61.13 H new ATOM 0 HE1 PHE A 52 -17.732 -5.430 9.459 1.00 62.42 H new ATOM 0 HE2 PHE A 52 -13.615 -4.408 9.026 1.00 33.12 H new ATOM 0 HZ PHE A 52 -15.461 -6.006 8.700 1.00 13.01 H new ATOM 797 N THR A 53 -18.345 1.001 12.276 1.00 25.50 N ATOM 798 CA THR A 53 -18.469 2.317 12.890 1.00 23.23 C ATOM 799 C THR A 53 -17.628 2.414 14.157 1.00 64.43 C ATOM 800 O THR A 53 -17.773 1.606 15.075 1.00 53.21 O ATOM 801 CB THR A 53 -19.936 2.640 13.235 1.00 3.34 C ATOM 802 OG1 THR A 53 -19.998 3.800 14.072 1.00 44.32 O ATOM 803 CG2 THR A 53 -20.596 1.464 13.940 1.00 1.21 C ATOM 0 H THR A 53 -18.773 0.244 12.809 1.00 25.50 H new ATOM 0 HA THR A 53 -18.107 3.041 12.161 1.00 23.23 H new ATOM 0 HB THR A 53 -20.471 2.834 12.306 1.00 3.34 H new ATOM 0 HG1 THR A 53 -20.933 4.000 14.286 1.00 44.32 H new ATOM 0 HG21 THR A 53 -21.631 1.714 14.174 1.00 1.21 H new ATOM 0 HG22 THR A 53 -20.572 0.590 13.289 1.00 1.21 H new ATOM 0 HG23 THR A 53 -20.058 1.244 14.862 1.00 1.21 H new ATOM 811 N VAL A 54 -16.747 3.409 14.202 1.00 50.04 N ATOM 812 CA VAL A 54 -15.883 3.613 15.359 1.00 0.11 C ATOM 813 C VAL A 54 -15.851 5.082 15.769 1.00 5.22 C ATOM 814 O VAL A 54 -15.877 5.975 14.922 1.00 64.20 O ATOM 815 CB VAL A 54 -14.445 3.139 15.076 1.00 41.40 C ATOM 816 CG1 VAL A 54 -13.543 3.432 16.264 1.00 55.03 C ATOM 817 CG2 VAL A 54 -14.431 1.656 14.739 1.00 22.45 C ATOM 0 H VAL A 54 -16.613 4.086 13.451 1.00 50.04 H new ATOM 0 HA VAL A 54 -16.299 3.020 16.174 1.00 0.11 H new ATOM 0 HB VAL A 54 -14.062 3.688 14.216 1.00 41.40 H new ATOM 0 HG11 VAL A 54 -12.531 3.090 16.046 1.00 55.03 H new ATOM 0 HG12 VAL A 54 -13.530 4.505 16.455 1.00 55.03 H new ATOM 0 HG13 VAL A 54 -13.920 2.911 17.144 1.00 55.03 H new ATOM 0 HG21 VAL A 54 -13.407 1.337 14.542 1.00 22.45 H new ATOM 0 HG22 VAL A 54 -14.832 1.088 15.578 1.00 22.45 H new ATOM 0 HG23 VAL A 54 -15.043 1.478 13.855 1.00 22.45 H new ATOM 827 N THR A 55 -15.793 5.324 17.075 1.00 24.12 N ATOM 828 CA THR A 55 -15.758 6.684 17.598 1.00 51.40 C ATOM 829 C THR A 55 -15.143 6.721 18.993 1.00 1.44 C ATOM 830 O THR A 55 -15.576 5.998 19.890 1.00 14.42 O ATOM 831 CB THR A 55 -17.168 7.301 17.654 1.00 32.05 C ATOM 832 OG1 THR A 55 -18.123 6.307 18.041 1.00 2.33 O ATOM 833 CG2 THR A 55 -17.557 7.886 16.305 1.00 20.14 C ATOM 0 H THR A 55 -15.769 4.596 17.789 1.00 24.12 H new ATOM 0 HA THR A 55 -15.141 7.269 16.916 1.00 51.40 H new ATOM 0 HB THR A 55 -17.160 8.103 18.392 1.00 32.05 H new ATOM 0 HG1 THR A 55 -19.017 6.708 18.076 1.00 2.33 H new ATOM 0 HG21 THR A 55 -18.557 8.316 16.369 1.00 20.14 H new ATOM 0 HG22 THR A 55 -16.845 8.663 16.026 1.00 20.14 H new ATOM 0 HG23 THR A 55 -17.548 7.099 15.551 1.00 20.14 H new ATOM 841 N GLU A 56 -14.134 7.567 19.169 1.00 31.22 N ATOM 842 CA GLU A 56 -13.461 7.696 20.456 1.00 32.51 C ATOM 843 C GLU A 56 -13.773 9.045 21.099 1.00 42.31 C ATOM 844 O GLU A 56 -13.920 9.143 22.317 1.00 65.50 O ATOM 845 CB GLU A 56 -11.949 7.538 20.284 1.00 43.41 C ATOM 846 CG GLU A 56 -11.330 8.574 19.359 1.00 11.32 C ATOM 847 CD GLU A 56 -9.819 8.627 19.473 1.00 22.31 C ATOM 848 OE1 GLU A 56 -9.317 9.312 20.389 1.00 40.24 O ATOM 849 OE2 GLU A 56 -9.138 7.984 18.645 1.00 43.53 O1- ATOM 0 H GLU A 56 -13.764 8.173 18.437 1.00 31.22 H new ATOM 0 HA GLU A 56 -13.829 6.906 21.111 1.00 32.51 H new ATOM 0 HB2 GLU A 56 -11.472 7.605 21.262 1.00 43.41 H new ATOM 0 HB3 GLU A 56 -11.738 6.542 19.894 1.00 43.41 H new ATOM 0 HG2 GLU A 56 -11.605 8.347 18.329 1.00 11.32 H new ATOM 0 HG3 GLU A 56 -11.743 9.556 19.591 1.00 11.32 H new