USER MOD reduce.3.24.130724 H: found=0, std=0, add=505, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 502 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 31 HIS : no HE2:sc= -0.115 X(o=-0.3,f=-0.68) USER MOD Set 1.2: A 42 THR OG1 : rot 180:sc= -0.185 USER MOD Single : A 1 GLY N :NH3+ -131:sc= 0.114 (180deg=0) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 138:sc= -0.063 (180deg=-2.19!) USER MOD Single : A 17 THR OG1 : rot -67:sc= 0.451 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 MET CE :methyl 177:sc= -0.353 (180deg=-0.385) USER MOD Single : A 32 ASN : amide:sc= -1.14 K(o=-1.1,f=-2.9) USER MOD Single : A 39 MET CE :methyl -142:sc= -1.11 (180deg=-2.68) USER MOD Single : A 43 ASN : amide:sc= 1.71 K(o=1.7,f=-7.5!) USER MOD Single : A 46 THR OG1 : rot -41:sc= 0.161 USER MOD Single : A 49 GLN : amide:sc= 0.26 K(o=0.26,f=-0.91) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.363 -7.287 -14.414 1.00 0.00 N ATOM 2 CA GLY A 1 -9.045 -6.531 -13.354 1.00 0.00 C ATOM 3 C GLY A 1 -8.033 -5.934 -12.389 1.00 0.00 C ATOM 4 O GLY A 1 -6.832 -6.061 -12.594 1.00 0.00 O ATOM 0 H1 GLY A 1 -8.737 -6.999 -15.341 1.00 0.00 H new ATOM 0 H2 GLY A 1 -7.342 -7.093 -14.377 1.00 0.00 H new ATOM 0 H3 GLY A 1 -8.527 -8.305 -14.275 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -9.647 -5.737 -13.796 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -9.728 -7.186 -12.814 1.00 0.00 H new ATOM 8 N ARG A 2 -8.492 -5.265 -11.326 1.00 0.00 N ATOM 9 CA ARG A 2 -7.630 -4.887 -10.205 1.00 0.00 C ATOM 10 C ARG A 2 -8.410 -5.039 -8.906 1.00 0.00 C ATOM 11 O ARG A 2 -9.646 -4.948 -8.911 1.00 0.00 O ATOM 12 CB ARG A 2 -6.993 -3.494 -10.381 1.00 0.00 C ATOM 13 CG ARG A 2 -7.931 -2.309 -10.670 1.00 0.00 C ATOM 14 CD ARG A 2 -8.375 -2.211 -12.139 1.00 0.00 C ATOM 15 NE ARG A 2 -9.807 -2.481 -12.344 1.00 0.00 N ATOM 16 CZ ARG A 2 -10.406 -2.661 -13.527 1.00 0.00 C ATOM 17 NH1 ARG A 2 -9.713 -2.706 -14.664 1.00 0.00 N ATOM 18 NH2 ARG A 2 -11.725 -2.804 -13.551 1.00 0.00 N ATOM 0 H ARG A 2 -9.464 -4.973 -11.220 1.00 0.00 H new ATOM 0 HA ARG A 2 -6.776 -5.564 -10.172 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -6.433 -3.265 -9.475 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -6.271 -3.556 -11.195 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -8.815 -2.395 -10.038 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -7.428 -1.383 -10.390 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -8.145 -1.213 -12.513 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -7.793 -2.916 -12.733 1.00 0.00 H new ATOM 0 HE ARG A 2 -10.394 -2.536 -11.512 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -8.698 -2.602 -14.647 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -10.197 -2.845 -15.551 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -12.257 -2.775 -12.681 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -12.207 -2.943 -14.439 1.00 0.00 H new ATOM 32 N ARG A 3 -7.702 -5.262 -7.797 1.00 0.00 N ATOM 33 CA ARG A 3 -8.264 -5.635 -6.503 1.00 0.00 C ATOM 34 C ARG A 3 -7.808 -4.636 -5.451 1.00 0.00 C ATOM 35 O ARG A 3 -7.370 -3.533 -5.790 1.00 0.00 O ATOM 36 CB ARG A 3 -7.976 -7.126 -6.213 1.00 0.00 C ATOM 37 CG ARG A 3 -6.506 -7.593 -6.229 1.00 0.00 C ATOM 38 CD ARG A 3 -5.710 -7.321 -4.940 1.00 0.00 C ATOM 39 NE ARG A 3 -6.245 -8.084 -3.803 1.00 0.00 N ATOM 40 CZ ARG A 3 -6.144 -9.404 -3.626 1.00 0.00 C ATOM 41 NH1 ARG A 3 -5.295 -10.135 -4.337 1.00 0.00 N ATOM 42 NH2 ARG A 3 -6.928 -9.973 -2.723 1.00 0.00 N ATOM 0 H ARG A 3 -6.685 -5.184 -7.778 1.00 0.00 H new ATOM 0 HA ARG A 3 -9.352 -5.570 -6.494 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -8.391 -7.363 -5.233 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -8.524 -7.721 -6.944 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -6.486 -8.664 -6.429 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -5.997 -7.104 -7.060 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -4.664 -7.584 -5.095 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -5.740 -6.256 -4.711 1.00 0.00 H new ATOM 0 HE ARG A 3 -6.739 -7.557 -3.083 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -4.701 -9.690 -5.037 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -5.236 -11.142 -4.183 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -7.584 -9.405 -2.187 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -6.876 -10.979 -2.564 1.00 0.00 H new ATOM 56 N ARG A 4 -7.948 -4.961 -4.167 1.00 0.00 N ATOM 57 CA ARG A 4 -7.521 -4.078 -3.086 1.00 0.00 C ATOM 58 C ARG A 4 -6.713 -4.865 -2.071 1.00 0.00 C ATOM 59 O ARG A 4 -6.906 -6.073 -1.974 1.00 0.00 O ATOM 60 CB ARG A 4 -8.751 -3.395 -2.475 1.00 0.00 C ATOM 61 CG ARG A 4 -9.558 -2.636 -3.544 1.00 0.00 C ATOM 62 CD ARG A 4 -10.454 -1.581 -2.914 1.00 0.00 C ATOM 63 NE ARG A 4 -11.151 -0.788 -3.936 1.00 0.00 N ATOM 64 CZ ARG A 4 -11.849 0.330 -3.706 1.00 0.00 C ATOM 65 NH1 ARG A 4 -11.974 0.815 -2.473 1.00 0.00 N ATOM 66 NH2 ARG A 4 -12.414 0.989 -4.709 1.00 0.00 N ATOM 0 H ARG A 4 -8.358 -5.839 -3.849 1.00 0.00 H new ATOM 0 HA ARG A 4 -6.869 -3.291 -3.465 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -9.386 -4.142 -2.000 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -8.435 -2.702 -1.695 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -8.876 -2.162 -4.250 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -10.166 -3.340 -4.112 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -11.185 -2.063 -2.265 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -9.855 -0.922 -2.286 1.00 0.00 H new ATOM 0 HE ARG A 4 -11.098 -1.117 -4.900 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -11.535 0.333 -1.689 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -12.509 1.668 -2.312 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -12.318 0.644 -5.664 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -12.945 1.841 -4.525 1.00 0.00 H new ATOM 80 N VAL A 5 -5.831 -4.204 -1.324 1.00 0.00 N ATOM 81 CA VAL A 5 -4.999 -4.843 -0.304 1.00 0.00 C ATOM 82 C VAL A 5 -5.092 -4.037 0.999 1.00 0.00 C ATOM 83 O VAL A 5 -5.582 -2.904 0.992 1.00 0.00 O ATOM 84 CB VAL A 5 -3.542 -5.030 -0.780 1.00 0.00 C ATOM 85 CG1 VAL A 5 -3.459 -6.097 -1.876 1.00 0.00 C ATOM 86 CG2 VAL A 5 -2.901 -3.732 -1.291 1.00 0.00 C ATOM 0 H VAL A 5 -5.672 -3.200 -1.410 1.00 0.00 H new ATOM 0 HA VAL A 5 -5.375 -5.849 -0.117 1.00 0.00 H new ATOM 0 HB VAL A 5 -2.982 -5.351 0.098 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -2.423 -6.211 -2.195 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -3.826 -7.047 -1.487 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -4.069 -5.793 -2.726 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -1.878 -3.932 -1.610 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -3.476 -3.350 -2.134 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -2.893 -2.991 -0.492 1.00 0.00 H new ATOM 96 N ARG A 6 -4.636 -4.579 2.131 1.00 0.00 N ATOM 97 CA ARG A 6 -4.734 -3.896 3.432 1.00 0.00 C ATOM 98 C ARG A 6 -3.443 -4.069 4.221 1.00 0.00 C ATOM 99 O ARG A 6 -2.936 -5.180 4.275 1.00 0.00 O ATOM 100 CB ARG A 6 -5.957 -4.457 4.176 1.00 0.00 C ATOM 101 CG ARG A 6 -5.989 -4.143 5.682 1.00 0.00 C ATOM 102 CD ARG A 6 -7.325 -3.547 6.124 1.00 0.00 C ATOM 103 NE ARG A 6 -8.449 -4.475 5.921 1.00 0.00 N ATOM 104 CZ ARG A 6 -8.698 -5.523 6.721 1.00 0.00 C ATOM 105 NH1 ARG A 6 -7.846 -5.872 7.669 1.00 0.00 N ATOM 106 NH2 ARG A 6 -9.809 -6.231 6.625 1.00 0.00 N ATOM 0 H ARG A 6 -4.191 -5.496 2.177 1.00 0.00 H new ATOM 0 HA ARG A 6 -4.869 -2.823 3.297 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -6.861 -4.058 3.716 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -5.982 -5.539 4.043 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -5.798 -5.056 6.245 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -5.186 -3.446 5.922 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -7.267 -3.276 7.178 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -7.511 -2.628 5.568 1.00 0.00 H new ATOM 0 HE ARG A 6 -9.072 -4.313 5.130 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -6.984 -5.342 7.801 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -8.050 -6.671 8.269 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -10.510 -5.987 5.926 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -9.965 -7.022 7.250 1.00 0.00 H new ATOM 120 N ALA A 7 -2.937 -3.005 4.853 1.00 0.00 N ATOM 121 CA ALA A 7 -1.795 -3.054 5.757 1.00 0.00 C ATOM 122 C ALA A 7 -2.180 -3.764 7.046 1.00 0.00 C ATOM 123 O ALA A 7 -3.052 -3.300 7.793 1.00 0.00 O ATOM 124 CB ALA A 7 -1.291 -1.644 6.090 1.00 0.00 C ATOM 0 H ALA A 7 -3.322 -2.067 4.744 1.00 0.00 H new ATOM 0 HA ALA A 7 -0.997 -3.602 5.256 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -0.439 -1.712 6.766 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -0.987 -1.140 5.173 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -2.089 -1.076 6.568 1.00 0.00 H new ATOM 130 N ILE A 8 -1.480 -4.854 7.344 1.00 0.00 N ATOM 131 CA ILE A 8 -1.641 -5.542 8.618 1.00 0.00 C ATOM 132 C ILE A 8 -0.714 -4.985 9.693 1.00 0.00 C ATOM 133 O ILE A 8 -0.807 -5.435 10.833 1.00 0.00 O ATOM 134 CB ILE A 8 -1.498 -7.069 8.469 1.00 0.00 C ATOM 135 CG1 ILE A 8 -0.140 -7.570 7.936 1.00 0.00 C ATOM 136 CG2 ILE A 8 -2.717 -7.602 7.693 1.00 0.00 C ATOM 137 CD1 ILE A 8 -0.076 -7.816 6.432 1.00 0.00 C ATOM 0 H ILE A 8 -0.795 -5.279 6.719 1.00 0.00 H new ATOM 0 HA ILE A 8 -2.660 -5.349 8.953 1.00 0.00 H new ATOM 0 HB ILE A 8 -1.493 -7.496 9.472 1.00 0.00 H new ATOM 0 HG12 ILE A 8 0.626 -6.841 8.200 1.00 0.00 H new ATOM 0 HG13 ILE A 8 0.112 -8.498 8.450 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -2.631 -8.683 7.579 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -3.629 -7.366 8.241 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -2.755 -7.135 6.709 1.00 0.00 H new ATOM 0 HD11 ILE A 8 0.921 -8.165 6.163 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -0.812 -8.571 6.155 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -0.291 -6.888 5.902 1.00 0.00 H new ATOM 149 N LEU A 9 0.170 -4.035 9.378 1.00 0.00 N ATOM 150 CA LEU A 9 1.224 -3.535 10.257 1.00 0.00 C ATOM 151 C LEU A 9 1.723 -2.180 9.704 1.00 0.00 C ATOM 152 O LEU A 9 1.561 -1.934 8.509 1.00 0.00 O ATOM 153 CB LEU A 9 2.211 -4.688 10.533 1.00 0.00 C ATOM 154 CG LEU A 9 3.122 -4.991 9.352 1.00 0.00 C ATOM 155 CD1 LEU A 9 4.142 -3.850 9.334 1.00 0.00 C ATOM 156 CD2 LEU A 9 3.795 -6.350 9.518 1.00 0.00 C ATOM 0 H LEU A 9 0.169 -3.576 8.467 1.00 0.00 H new ATOM 0 HA LEU A 9 0.913 -3.259 11.265 1.00 0.00 H new ATOM 0 HB2 LEU A 9 2.822 -4.436 11.400 1.00 0.00 H new ATOM 0 HB3 LEU A 9 1.649 -5.586 10.790 1.00 0.00 H new ATOM 0 HG LEU A 9 2.574 -5.049 8.412 1.00 0.00 H new ATOM 0 HD11 LEU A 9 4.837 -3.996 8.507 1.00 0.00 H new ATOM 0 HD12 LEU A 9 3.623 -2.900 9.208 1.00 0.00 H new ATOM 0 HD13 LEU A 9 4.693 -3.840 10.274 1.00 0.00 H new ATOM 0 HD21 LEU A 9 4.441 -6.543 8.661 1.00 0.00 H new ATOM 0 HD22 LEU A 9 4.392 -6.351 10.430 1.00 0.00 H new ATOM 0 HD23 LEU A 9 3.034 -7.128 9.581 1.00 0.00 H new ATOM 168 N PRO A 10 2.250 -1.273 10.552 1.00 0.00 N ATOM 169 CA PRO A 10 2.641 0.076 10.154 1.00 0.00 C ATOM 170 C PRO A 10 4.018 0.108 9.474 1.00 0.00 C ATOM 171 O PRO A 10 4.849 -0.782 9.671 1.00 0.00 O ATOM 172 CB PRO A 10 2.669 0.864 11.468 1.00 0.00 C ATOM 173 CG PRO A 10 3.135 -0.172 12.484 1.00 0.00 C ATOM 174 CD PRO A 10 2.544 -1.479 11.965 1.00 0.00 C ATOM 0 HA PRO A 10 1.950 0.491 9.420 1.00 0.00 H new ATOM 0 HB2 PRO A 10 3.352 1.712 11.415 1.00 0.00 H new ATOM 0 HB3 PRO A 10 1.686 1.262 11.720 1.00 0.00 H new ATOM 0 HG2 PRO A 10 4.223 -0.218 12.539 1.00 0.00 H new ATOM 0 HG3 PRO A 10 2.775 0.060 13.486 1.00 0.00 H new ATOM 0 HD2 PRO A 10 3.247 -2.302 12.098 1.00 0.00 H new ATOM 0 HD3 PRO A 10 1.640 -1.740 12.515 1.00 0.00 H new ATOM 182 N TYR A 11 4.286 1.184 8.738 1.00 0.00 N ATOM 183 CA TYR A 11 5.513 1.437 7.990 1.00 0.00 C ATOM 184 C TYR A 11 5.851 2.927 8.067 1.00 0.00 C ATOM 185 O TYR A 11 4.983 3.751 8.367 1.00 0.00 O ATOM 186 CB TYR A 11 5.275 1.007 6.538 1.00 0.00 C ATOM 187 CG TYR A 11 6.260 1.518 5.502 1.00 0.00 C ATOM 188 CD1 TYR A 11 7.623 1.164 5.560 1.00 0.00 C ATOM 189 CD2 TYR A 11 5.809 2.382 4.487 1.00 0.00 C ATOM 190 CE1 TYR A 11 8.512 1.622 4.571 1.00 0.00 C ATOM 191 CE2 TYR A 11 6.682 2.799 3.472 1.00 0.00 C ATOM 192 CZ TYR A 11 8.034 2.402 3.496 1.00 0.00 C ATOM 193 OH TYR A 11 8.867 2.794 2.498 1.00 0.00 O ATOM 0 H TYR A 11 3.614 1.945 8.643 1.00 0.00 H new ATOM 0 HA TYR A 11 6.350 0.875 8.405 1.00 0.00 H new ATOM 0 HB2 TYR A 11 5.278 -0.082 6.502 1.00 0.00 H new ATOM 0 HB3 TYR A 11 4.276 1.333 6.247 1.00 0.00 H new ATOM 0 HD1 TYR A 11 7.985 0.541 6.364 1.00 0.00 H new ATOM 0 HD2 TYR A 11 4.785 2.726 4.490 1.00 0.00 H new ATOM 0 HE1 TYR A 11 9.562 1.377 4.634 1.00 0.00 H new ATOM 0 HE2 TYR A 11 6.318 3.425 2.671 1.00 0.00 H new ATOM 0 HH TYR A 11 8.366 3.323 1.843 1.00 0.00 H new ATOM 203 N THR A 12 7.096 3.285 7.748 1.00 0.00 N ATOM 204 CA THR A 12 7.566 4.653 7.684 1.00 0.00 C ATOM 205 C THR A 12 8.252 4.864 6.342 1.00 0.00 C ATOM 206 O THR A 12 9.366 4.391 6.122 1.00 0.00 O ATOM 207 CB THR A 12 8.492 4.972 8.865 1.00 0.00 C ATOM 208 OG1 THR A 12 7.866 4.662 10.097 1.00 0.00 O ATOM 209 CG2 THR A 12 8.812 6.458 8.800 1.00 0.00 C ATOM 0 H THR A 12 7.820 2.603 7.522 1.00 0.00 H new ATOM 0 HA THR A 12 6.725 5.342 7.762 1.00 0.00 H new ATOM 0 HB THR A 12 9.401 4.374 8.803 1.00 0.00 H new ATOM 0 HG1 THR A 12 8.475 4.872 10.835 1.00 0.00 H new ATOM 0 HG21 THR A 12 9.471 6.725 9.626 1.00 0.00 H new ATOM 0 HG22 THR A 12 9.306 6.683 7.855 1.00 0.00 H new ATOM 0 HG23 THR A 12 7.889 7.033 8.872 1.00 0.00 H new ATOM 217 N LYS A 13 7.579 5.577 5.442 1.00 0.00 N ATOM 218 CA LYS A 13 8.123 5.923 4.138 1.00 0.00 C ATOM 219 C LYS A 13 9.209 6.990 4.275 1.00 0.00 C ATOM 220 O LYS A 13 9.193 7.775 5.232 1.00 0.00 O ATOM 221 CB LYS A 13 6.947 6.321 3.242 1.00 0.00 C ATOM 222 CG LYS A 13 6.473 7.770 3.421 1.00 0.00 C ATOM 223 CD LYS A 13 6.984 8.634 2.273 1.00 0.00 C ATOM 224 CE LYS A 13 7.118 10.105 2.627 1.00 0.00 C ATOM 225 NZ LYS A 13 7.903 10.373 3.846 1.00 0.00 N ATOM 0 H LYS A 13 6.636 5.931 5.601 1.00 0.00 H new ATOM 0 HA LYS A 13 8.629 5.079 3.668 1.00 0.00 H new ATOM 0 HB2 LYS A 13 7.233 6.171 2.201 1.00 0.00 H new ATOM 0 HB3 LYS A 13 6.111 5.651 3.442 1.00 0.00 H new ATOM 0 HG2 LYS A 13 5.384 7.803 3.455 1.00 0.00 H new ATOM 0 HG3 LYS A 13 6.833 8.164 4.371 1.00 0.00 H new ATOM 0 HD2 LYS A 13 7.955 8.257 1.951 1.00 0.00 H new ATOM 0 HD3 LYS A 13 6.306 8.534 1.425 1.00 0.00 H new ATOM 0 HE2 LYS A 13 7.582 10.626 1.790 1.00 0.00 H new ATOM 0 HE3 LYS A 13 6.121 10.528 2.752 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 8.528 11.188 3.684 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 7.258 10.582 4.635 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 8.477 9.538 4.080 1.00 0.00 H new ATOM 239 N VAL A 14 10.107 7.087 3.309 1.00 0.00 N ATOM 240 CA VAL A 14 11.268 7.970 3.384 1.00 0.00 C ATOM 241 C VAL A 14 10.850 9.343 2.845 1.00 0.00 C ATOM 242 O VAL A 14 9.997 9.440 1.972 1.00 0.00 O ATOM 243 CB VAL A 14 12.424 7.318 2.590 1.00 0.00 C ATOM 244 CG1 VAL A 14 13.738 8.096 2.723 1.00 0.00 C ATOM 245 CG2 VAL A 14 12.701 5.876 3.051 1.00 0.00 C ATOM 0 H VAL A 14 10.054 6.552 2.442 1.00 0.00 H new ATOM 0 HA VAL A 14 11.624 8.115 4.404 1.00 0.00 H new ATOM 0 HB VAL A 14 12.090 7.327 1.553 1.00 0.00 H new ATOM 0 HG11 VAL A 14 14.517 7.596 2.147 1.00 0.00 H new ATOM 0 HG12 VAL A 14 13.601 9.109 2.345 1.00 0.00 H new ATOM 0 HG13 VAL A 14 14.032 8.137 3.772 1.00 0.00 H new ATOM 0 HG21 VAL A 14 13.520 5.458 2.466 1.00 0.00 H new ATOM 0 HG22 VAL A 14 12.973 5.877 4.107 1.00 0.00 H new ATOM 0 HG23 VAL A 14 11.806 5.270 2.907 1.00 0.00 H new ATOM 255 N PRO A 15 11.301 10.462 3.421 1.00 0.00 N ATOM 256 CA PRO A 15 11.110 11.756 2.788 1.00 0.00 C ATOM 257 C PRO A 15 12.005 11.849 1.555 1.00 0.00 C ATOM 258 O PRO A 15 13.161 11.422 1.615 1.00 0.00 O ATOM 259 CB PRO A 15 11.457 12.796 3.848 1.00 0.00 C ATOM 260 CG PRO A 15 12.292 12.040 4.882 1.00 0.00 C ATOM 261 CD PRO A 15 11.950 10.568 4.706 1.00 0.00 C ATOM 0 HA PRO A 15 10.090 11.915 2.439 1.00 0.00 H new ATOM 0 HB2 PRO A 15 12.017 13.626 3.418 1.00 0.00 H new ATOM 0 HB3 PRO A 15 10.558 13.217 4.298 1.00 0.00 H new ATOM 0 HG2 PRO A 15 13.357 12.214 4.726 1.00 0.00 H new ATOM 0 HG3 PRO A 15 12.059 12.376 5.892 1.00 0.00 H new ATOM 0 HD2 PRO A 15 12.848 9.952 4.742 1.00 0.00 H new ATOM 0 HD3 PRO A 15 11.294 10.222 5.504 1.00 0.00 H new ATOM 269 N ASP A 16 11.482 12.473 0.495 1.00 0.00 N ATOM 270 CA ASP A 16 12.117 12.656 -0.815 1.00 0.00 C ATOM 271 C ASP A 16 12.119 11.369 -1.661 1.00 0.00 C ATOM 272 O ASP A 16 13.050 11.126 -2.431 1.00 0.00 O ATOM 273 CB ASP A 16 13.505 13.317 -0.662 1.00 0.00 C ATOM 274 CG ASP A 16 14.047 13.868 -1.981 1.00 0.00 C ATOM 275 OD1 ASP A 16 13.439 14.804 -2.552 1.00 0.00 O ATOM 276 OD2 ASP A 16 15.088 13.379 -2.469 1.00 0.00 O ATOM 0 H ASP A 16 10.551 12.888 0.530 1.00 0.00 H new ATOM 0 HA ASP A 16 11.508 13.351 -1.393 1.00 0.00 H new ATOM 0 HB2 ASP A 16 13.439 14.127 0.065 1.00 0.00 H new ATOM 0 HB3 ASP A 16 14.208 12.586 -0.262 1.00 0.00 H new ATOM 281 N THR A 17 11.080 10.531 -1.547 1.00 0.00 N ATOM 282 CA THR A 17 10.921 9.320 -2.355 1.00 0.00 C ATOM 283 C THR A 17 9.499 9.212 -2.942 1.00 0.00 C ATOM 284 O THR A 17 8.568 9.901 -2.509 1.00 0.00 O ATOM 285 CB THR A 17 11.308 8.080 -1.519 1.00 0.00 C ATOM 286 OG1 THR A 17 10.465 7.992 -0.395 1.00 0.00 O ATOM 287 CG2 THR A 17 12.761 8.111 -1.031 1.00 0.00 C ATOM 0 H THR A 17 10.320 10.679 -0.883 1.00 0.00 H new ATOM 0 HA THR A 17 11.596 9.375 -3.209 1.00 0.00 H new ATOM 0 HB THR A 17 11.196 7.215 -2.173 1.00 0.00 H new ATOM 0 HG1 THR A 17 10.649 8.740 0.211 1.00 0.00 H new ATOM 0 HG21 THR A 17 12.969 7.212 -0.450 1.00 0.00 H new ATOM 0 HG22 THR A 17 13.432 8.152 -1.889 1.00 0.00 H new ATOM 0 HG23 THR A 17 12.916 8.991 -0.406 1.00 0.00 H new ATOM 295 N ASP A 18 9.324 8.294 -3.903 1.00 0.00 N ATOM 296 CA ASP A 18 8.101 7.967 -4.662 1.00 0.00 C ATOM 297 C ASP A 18 7.068 7.215 -3.791 1.00 0.00 C ATOM 298 O ASP A 18 6.226 6.455 -4.282 1.00 0.00 O ATOM 299 CB ASP A 18 8.442 7.098 -5.900 1.00 0.00 C ATOM 300 CG ASP A 18 9.689 7.509 -6.687 1.00 0.00 C ATOM 301 OD1 ASP A 18 10.814 7.201 -6.215 1.00 0.00 O ATOM 302 OD2 ASP A 18 9.567 8.113 -7.775 1.00 0.00 O ATOM 0 H ASP A 18 10.104 7.706 -4.198 1.00 0.00 H new ATOM 0 HA ASP A 18 7.665 8.913 -4.982 1.00 0.00 H new ATOM 0 HB2 ASP A 18 8.568 6.066 -5.571 1.00 0.00 H new ATOM 0 HB3 ASP A 18 7.588 7.115 -6.577 1.00 0.00 H new ATOM 307 N GLU A 19 7.189 7.328 -2.473 1.00 0.00 N ATOM 308 CA GLU A 19 6.613 6.421 -1.498 1.00 0.00 C ATOM 309 C GLU A 19 5.480 7.098 -0.737 1.00 0.00 C ATOM 310 O GLU A 19 5.332 8.324 -0.784 1.00 0.00 O ATOM 311 CB GLU A 19 7.715 6.004 -0.522 1.00 0.00 C ATOM 312 CG GLU A 19 8.856 5.242 -1.202 1.00 0.00 C ATOM 313 CD GLU A 19 9.955 4.817 -0.227 1.00 0.00 C ATOM 314 OE1 GLU A 19 10.200 5.546 0.763 1.00 0.00 O ATOM 315 OE2 GLU A 19 10.600 3.771 -0.498 1.00 0.00 O ATOM 0 H GLU A 19 7.714 8.088 -2.041 1.00 0.00 H new ATOM 0 HA GLU A 19 6.204 5.549 -2.008 1.00 0.00 H new ATOM 0 HB2 GLU A 19 8.117 6.892 -0.035 1.00 0.00 H new ATOM 0 HB3 GLU A 19 7.283 5.380 0.260 1.00 0.00 H new ATOM 0 HG2 GLU A 19 8.452 4.357 -1.694 1.00 0.00 H new ATOM 0 HG3 GLU A 19 9.291 5.869 -1.980 1.00 0.00 H new ATOM 322 N ILE A 20 4.728 6.304 0.028 1.00 0.00 N ATOM 323 CA ILE A 20 3.676 6.756 0.931 1.00 0.00 C ATOM 324 C ILE A 20 3.735 5.933 2.218 1.00 0.00 C ATOM 325 O ILE A 20 4.179 4.783 2.208 1.00 0.00 O ATOM 326 CB ILE A 20 2.293 6.612 0.263 1.00 0.00 C ATOM 327 CG1 ILE A 20 2.066 5.201 -0.331 1.00 0.00 C ATOM 328 CG2 ILE A 20 2.097 7.683 -0.819 1.00 0.00 C ATOM 329 CD1 ILE A 20 0.594 4.802 -0.298 1.00 0.00 C ATOM 0 H ILE A 20 4.842 5.290 0.033 1.00 0.00 H new ATOM 0 HA ILE A 20 3.829 7.809 1.166 1.00 0.00 H new ATOM 0 HB ILE A 20 1.549 6.756 1.047 1.00 0.00 H new ATOM 0 HG12 ILE A 20 2.426 5.178 -1.360 1.00 0.00 H new ATOM 0 HG13 ILE A 20 2.653 4.472 0.229 1.00 0.00 H new ATOM 0 HG21 ILE A 20 1.115 7.562 -1.277 1.00 0.00 H new ATOM 0 HG22 ILE A 20 2.168 8.673 -0.368 1.00 0.00 H new ATOM 0 HG23 ILE A 20 2.868 7.575 -1.582 1.00 0.00 H new ATOM 0 HD11 ILE A 20 0.478 3.805 -0.724 1.00 0.00 H new ATOM 0 HD12 ILE A 20 0.241 4.800 0.733 1.00 0.00 H new ATOM 0 HD13 ILE A 20 0.010 5.516 -0.880 1.00 0.00 H new ATOM 341 N SER A 21 3.324 6.522 3.341 1.00 0.00 N ATOM 342 CA SER A 21 3.387 5.876 4.644 1.00 0.00 C ATOM 343 C SER A 21 2.032 5.242 4.941 1.00 0.00 C ATOM 344 O SER A 21 1.047 5.509 4.245 1.00 0.00 O ATOM 345 CB SER A 21 3.839 6.883 5.714 1.00 0.00 C ATOM 346 OG SER A 21 3.092 8.085 5.674 1.00 0.00 O ATOM 0 H SER A 21 2.937 7.465 3.368 1.00 0.00 H new ATOM 0 HA SER A 21 4.131 5.079 4.649 1.00 0.00 H new ATOM 0 HB2 SER A 21 3.740 6.430 6.700 1.00 0.00 H new ATOM 0 HB3 SER A 21 4.896 7.110 5.572 1.00 0.00 H new ATOM 0 HG SER A 21 3.413 8.693 6.372 1.00 0.00 H new ATOM 352 N PHE A 22 1.975 4.389 5.962 1.00 0.00 N ATOM 353 CA PHE A 22 0.743 3.763 6.396 1.00 0.00 C ATOM 354 C PHE A 22 0.918 3.229 7.807 1.00 0.00 C ATOM 355 O PHE A 22 2.034 2.939 8.247 1.00 0.00 O ATOM 356 CB PHE A 22 0.363 2.633 5.436 1.00 0.00 C ATOM 357 CG PHE A 22 1.434 1.602 5.124 1.00 0.00 C ATOM 358 CD1 PHE A 22 1.532 0.427 5.895 1.00 0.00 C ATOM 359 CD2 PHE A 22 2.222 1.745 3.965 1.00 0.00 C ATOM 360 CE1 PHE A 22 2.388 -0.613 5.490 1.00 0.00 C ATOM 361 CE2 PHE A 22 3.087 0.711 3.571 1.00 0.00 C ATOM 362 CZ PHE A 22 3.159 -0.473 4.322 1.00 0.00 C ATOM 0 H PHE A 22 2.791 4.116 6.510 1.00 0.00 H new ATOM 0 HA PHE A 22 -0.061 4.500 6.394 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -0.499 2.111 5.852 1.00 0.00 H new ATOM 0 HB3 PHE A 22 0.041 3.081 4.496 1.00 0.00 H new ATOM 0 HD1 PHE A 22 0.949 0.325 6.798 1.00 0.00 H new ATOM 0 HD2 PHE A 22 2.161 2.650 3.379 1.00 0.00 H new ATOM 0 HE1 PHE A 22 2.453 -1.518 6.075 1.00 0.00 H new ATOM 0 HE2 PHE A 22 3.698 0.827 2.688 1.00 0.00 H new ATOM 0 HZ PHE A 22 3.806 -1.276 4.003 1.00 0.00 H new ATOM 372 N LEU A 23 -0.193 3.071 8.517 1.00 0.00 N ATOM 373 CA LEU A 23 -0.233 2.549 9.871 1.00 0.00 C ATOM 374 C LEU A 23 -0.844 1.150 9.844 1.00 0.00 C ATOM 375 O LEU A 23 -1.324 0.659 8.822 1.00 0.00 O ATOM 376 CB LEU A 23 -1.032 3.500 10.781 1.00 0.00 C ATOM 377 CG LEU A 23 -0.271 4.724 11.335 1.00 0.00 C ATOM 378 CD1 LEU A 23 0.766 4.298 12.378 1.00 0.00 C ATOM 379 CD2 LEU A 23 0.426 5.609 10.295 1.00 0.00 C ATOM 0 H LEU A 23 -1.115 3.310 8.153 1.00 0.00 H new ATOM 0 HA LEU A 23 0.776 2.480 10.278 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -1.897 3.860 10.223 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -1.413 2.925 11.625 1.00 0.00 H new ATOM 0 HG LEU A 23 -1.060 5.334 11.775 1.00 0.00 H new ATOM 0 HD11 LEU A 23 1.288 5.178 12.753 1.00 0.00 H new ATOM 0 HD12 LEU A 23 0.265 3.794 13.205 1.00 0.00 H new ATOM 0 HD13 LEU A 23 1.484 3.618 11.920 1.00 0.00 H new ATOM 0 HD21 LEU A 23 0.927 6.436 10.798 1.00 0.00 H new ATOM 0 HD22 LEU A 23 1.161 5.018 9.748 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -0.314 6.003 9.598 1.00 0.00 H new ATOM 391 N LYS A 24 -0.837 0.486 11.000 1.00 0.00 N ATOM 392 CA LYS A 24 -1.583 -0.746 11.193 1.00 0.00 C ATOM 393 C LYS A 24 -3.056 -0.443 10.906 1.00 0.00 C ATOM 394 O LYS A 24 -3.597 0.480 11.527 1.00 0.00 O ATOM 395 CB LYS A 24 -1.339 -1.266 12.624 1.00 0.00 C ATOM 396 CG LYS A 24 -1.562 -2.775 12.720 1.00 0.00 C ATOM 397 CD LYS A 24 -0.838 -3.422 13.912 1.00 0.00 C ATOM 398 CE LYS A 24 -0.862 -4.938 13.707 1.00 0.00 C ATOM 399 NZ LYS A 24 -0.687 -5.706 14.949 1.00 0.00 N ATOM 0 H LYS A 24 -0.315 0.790 11.822 1.00 0.00 H new ATOM 0 HA LYS A 24 -1.259 -1.536 10.515 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -0.320 -1.028 12.929 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -2.007 -0.754 13.317 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -2.631 -2.973 12.802 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -1.221 -3.245 11.798 1.00 0.00 H new ATOM 0 HD2 LYS A 24 0.189 -3.062 13.977 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -1.329 -3.155 14.848 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -1.810 -5.219 13.247 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -0.074 -5.213 13.006 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -0.714 -6.723 14.735 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 0.229 -5.467 15.379 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -1.453 -5.472 15.613 1.00 0.00 H new ATOM 413 N GLY A 25 -3.671 -1.172 9.972 1.00 0.00 N ATOM 414 CA GLY A 25 -5.088 -1.038 9.660 1.00 0.00 C ATOM 415 C GLY A 25 -5.387 -0.182 8.434 1.00 0.00 C ATOM 416 O GLY A 25 -6.566 0.020 8.134 1.00 0.00 O ATOM 0 H GLY A 25 -3.193 -1.876 9.409 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -5.509 -2.032 9.505 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -5.598 -0.607 10.522 1.00 0.00 H new ATOM 420 N ASP A 26 -4.375 0.340 7.737 1.00 0.00 N ATOM 421 CA ASP A 26 -4.563 1.081 6.485 1.00 0.00 C ATOM 422 C ASP A 26 -5.066 0.164 5.368 1.00 0.00 C ATOM 423 O ASP A 26 -4.922 -1.057 5.447 1.00 0.00 O ATOM 424 CB ASP A 26 -3.247 1.748 6.061 1.00 0.00 C ATOM 425 CG ASP A 26 -3.316 3.253 6.270 1.00 0.00 C ATOM 426 OD1 ASP A 26 -4.129 3.896 5.576 1.00 0.00 O ATOM 427 OD2 ASP A 26 -2.562 3.769 7.125 1.00 0.00 O ATOM 0 H ASP A 26 -3.400 0.261 8.025 1.00 0.00 H new ATOM 0 HA ASP A 26 -5.316 1.849 6.660 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -2.421 1.333 6.638 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -3.044 1.530 5.012 1.00 0.00 H new ATOM 432 N MET A 27 -5.614 0.728 4.292 1.00 0.00 N ATOM 433 CA MET A 27 -6.129 0.010 3.147 1.00 0.00 C ATOM 434 C MET A 27 -5.686 0.731 1.872 1.00 0.00 C ATOM 435 O MET A 27 -5.636 1.965 1.836 1.00 0.00 O ATOM 436 CB MET A 27 -7.646 -0.057 3.256 1.00 0.00 C ATOM 437 CG MET A 27 -8.125 -0.962 2.137 1.00 0.00 C ATOM 438 SD MET A 27 -9.814 -1.548 2.272 1.00 0.00 S ATOM 439 CE MET A 27 -9.835 -2.568 0.781 1.00 0.00 C ATOM 0 H MET A 27 -5.711 1.739 4.199 1.00 0.00 H new ATOM 0 HA MET A 27 -5.742 -1.008 3.114 1.00 0.00 H new ATOM 0 HB2 MET A 27 -7.947 -0.450 4.227 1.00 0.00 H new ATOM 0 HB3 MET A 27 -8.085 0.937 3.164 1.00 0.00 H new ATOM 0 HG2 MET A 27 -8.021 -0.427 1.193 1.00 0.00 H new ATOM 0 HG3 MET A 27 -7.464 -1.827 2.087 1.00 0.00 H new ATOM 0 HE1 MET A 27 -10.796 -3.076 0.701 1.00 0.00 H new ATOM 0 HE2 MET A 27 -9.685 -1.936 -0.094 1.00 0.00 H new ATOM 0 HE3 MET A 27 -9.037 -3.308 0.835 1.00 0.00 H new ATOM 449 N PHE A 28 -5.420 -0.035 0.814 1.00 0.00 N ATOM 450 CA PHE A 28 -4.973 0.469 -0.474 1.00 0.00 C ATOM 451 C PHE A 28 -5.690 -0.269 -1.598 1.00 0.00 C ATOM 452 O PHE A 28 -6.418 -1.237 -1.368 1.00 0.00 O ATOM 453 CB PHE A 28 -3.453 0.310 -0.652 1.00 0.00 C ATOM 454 CG PHE A 28 -2.614 0.451 0.590 1.00 0.00 C ATOM 455 CD1 PHE A 28 -2.463 -0.662 1.432 1.00 0.00 C ATOM 456 CD2 PHE A 28 -1.962 1.663 0.885 1.00 0.00 C ATOM 457 CE1 PHE A 28 -1.659 -0.567 2.567 1.00 0.00 C ATOM 458 CE2 PHE A 28 -1.159 1.759 2.033 1.00 0.00 C ATOM 459 CZ PHE A 28 -1.012 0.637 2.867 1.00 0.00 C ATOM 0 H PHE A 28 -5.514 -1.050 0.835 1.00 0.00 H new ATOM 0 HA PHE A 28 -5.212 1.532 -0.511 1.00 0.00 H new ATOM 0 HB2 PHE A 28 -3.261 -0.672 -1.084 1.00 0.00 H new ATOM 0 HB3 PHE A 28 -3.115 1.049 -1.378 1.00 0.00 H new ATOM 0 HD1 PHE A 28 -2.968 -1.588 1.201 1.00 0.00 H new ATOM 0 HD2 PHE A 28 -2.079 2.515 0.232 1.00 0.00 H new ATOM 0 HE1 PHE A 28 -1.536 -1.422 3.215 1.00 0.00 H new ATOM 0 HE2 PHE A 28 -0.659 2.686 2.273 1.00 0.00 H new ATOM 0 HZ PHE A 28 -0.393 0.705 3.749 1.00 0.00 H new ATOM 469 N ILE A 29 -5.442 0.162 -2.827 1.00 0.00 N ATOM 470 CA ILE A 29 -5.953 -0.435 -4.053 1.00 0.00 C ATOM 471 C ILE A 29 -4.747 -0.720 -4.943 1.00 0.00 C ATOM 472 O ILE A 29 -3.838 0.107 -4.986 1.00 0.00 O ATOM 473 CB ILE A 29 -6.997 0.501 -4.694 1.00 0.00 C ATOM 474 CG1 ILE A 29 -6.329 1.725 -5.345 1.00 0.00 C ATOM 475 CG2 ILE A 29 -8.019 0.956 -3.636 1.00 0.00 C ATOM 476 CD1 ILE A 29 -7.325 2.712 -5.927 1.00 0.00 C ATOM 0 H ILE A 29 -4.852 0.975 -3.005 1.00 0.00 H new ATOM 0 HA ILE A 29 -6.478 -1.374 -3.875 1.00 0.00 H new ATOM 0 HB ILE A 29 -7.512 -0.056 -5.477 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -5.715 2.234 -4.602 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -5.658 1.387 -6.135 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -8.752 1.617 -4.099 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -8.526 0.085 -3.222 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -7.503 1.489 -2.837 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -6.789 3.551 -6.370 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -7.922 2.217 -6.693 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -7.980 3.077 -5.136 1.00 0.00 H new ATOM 488 N VAL A 30 -4.708 -1.866 -5.618 1.00 0.00 N ATOM 489 CA VAL A 30 -3.565 -2.194 -6.482 1.00 0.00 C ATOM 490 C VAL A 30 -3.665 -1.407 -7.796 1.00 0.00 C ATOM 491 O VAL A 30 -4.756 -1.294 -8.365 1.00 0.00 O ATOM 492 CB VAL A 30 -3.392 -3.724 -6.640 1.00 0.00 C ATOM 493 CG1 VAL A 30 -4.677 -4.497 -6.893 1.00 0.00 C ATOM 494 CG2 VAL A 30 -2.310 -4.097 -7.665 1.00 0.00 C ATOM 0 H VAL A 30 -5.439 -2.576 -5.589 1.00 0.00 H new ATOM 0 HA VAL A 30 -2.636 -1.873 -6.011 1.00 0.00 H new ATOM 0 HB VAL A 30 -3.052 -4.044 -5.655 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -4.450 -5.559 -6.989 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -5.362 -4.347 -6.059 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -5.141 -4.140 -7.813 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -2.233 -5.182 -7.734 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -2.577 -3.690 -8.640 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -1.352 -3.684 -7.349 1.00 0.00 H new ATOM 504 N HIS A 31 -2.546 -0.834 -8.262 1.00 0.00 N ATOM 505 CA HIS A 31 -2.470 -0.075 -9.508 1.00 0.00 C ATOM 506 C HIS A 31 -1.213 -0.321 -10.353 1.00 0.00 C ATOM 507 O HIS A 31 -1.241 -0.002 -11.545 1.00 0.00 O ATOM 508 CB HIS A 31 -2.624 1.421 -9.195 1.00 0.00 C ATOM 509 CG HIS A 31 -4.044 1.893 -9.324 1.00 0.00 C ATOM 510 ND1 HIS A 31 -4.888 1.630 -10.378 1.00 0.00 N ATOM 511 CD2 HIS A 31 -4.723 2.662 -8.425 1.00 0.00 C ATOM 512 CE1 HIS A 31 -6.063 2.217 -10.121 1.00 0.00 C ATOM 513 NE2 HIS A 31 -6.018 2.846 -8.936 1.00 0.00 N ATOM 0 H HIS A 31 -1.654 -0.889 -7.770 1.00 0.00 H new ATOM 0 HA HIS A 31 -3.289 -0.436 -10.130 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -2.271 1.615 -8.182 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.990 1.997 -9.870 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -4.659 1.084 -11.209 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -4.338 3.055 -7.496 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -6.923 2.189 -10.773 1.00 0.00 H new ATOM 521 N ASN A 32 -0.128 -0.872 -9.804 1.00 0.00 N ATOM 522 CA ASN A 32 0.931 -1.528 -10.575 1.00 0.00 C ATOM 523 C ASN A 32 1.648 -2.523 -9.679 1.00 0.00 C ATOM 524 O ASN A 32 1.515 -2.463 -8.457 1.00 0.00 O ATOM 525 CB ASN A 32 1.955 -0.548 -11.181 1.00 0.00 C ATOM 526 CG ASN A 32 2.821 -1.217 -12.245 1.00 0.00 C ATOM 527 OD1 ASN A 32 2.339 -2.058 -12.997 1.00 0.00 O ATOM 528 ND2 ASN A 32 4.106 -0.913 -12.306 1.00 0.00 N ATOM 0 H ASN A 32 0.042 -0.875 -8.798 1.00 0.00 H new ATOM 0 HA ASN A 32 0.450 -2.027 -11.416 1.00 0.00 H new ATOM 0 HB2 ASN A 32 1.430 0.300 -11.621 1.00 0.00 H new ATOM 0 HB3 ASN A 32 2.592 -0.153 -10.390 1.00 0.00 H new ATOM 0 HD21 ASN A 32 4.709 -1.379 -12.984 1.00 0.00 H new ATOM 0 HD22 ASN A 32 4.495 -0.212 -11.675 1.00 0.00 H new ATOM 535 N GLU A 33 2.413 -3.409 -10.295 1.00 0.00 N ATOM 536 CA GLU A 33 2.995 -4.607 -9.703 1.00 0.00 C ATOM 537 C GLU A 33 4.436 -4.667 -10.185 1.00 0.00 C ATOM 538 O GLU A 33 4.674 -4.728 -11.394 1.00 0.00 O ATOM 539 CB GLU A 33 2.184 -5.835 -10.147 1.00 0.00 C ATOM 540 CG GLU A 33 0.840 -5.864 -9.404 1.00 0.00 C ATOM 541 CD GLU A 33 -0.212 -6.784 -10.040 1.00 0.00 C ATOM 542 OE1 GLU A 33 -0.254 -6.939 -11.286 1.00 0.00 O ATOM 543 OE2 GLU A 33 -1.116 -7.259 -9.314 1.00 0.00 O ATOM 0 H GLU A 33 2.660 -3.307 -11.279 1.00 0.00 H new ATOM 0 HA GLU A 33 2.973 -4.589 -8.613 1.00 0.00 H new ATOM 0 HB2 GLU A 33 2.015 -5.801 -11.223 1.00 0.00 H new ATOM 0 HB3 GLU A 33 2.744 -6.747 -9.941 1.00 0.00 H new ATOM 0 HG2 GLU A 33 1.013 -6.184 -8.377 1.00 0.00 H new ATOM 0 HG3 GLU A 33 0.441 -4.851 -9.359 1.00 0.00 H new ATOM 550 N LEU A 34 5.379 -4.521 -9.256 1.00 0.00 N ATOM 551 CA LEU A 34 6.802 -4.334 -9.553 1.00 0.00 C ATOM 552 C LEU A 34 7.633 -5.524 -9.072 1.00 0.00 C ATOM 553 O LEU A 34 7.281 -6.221 -8.121 1.00 0.00 O ATOM 554 CB LEU A 34 7.310 -3.033 -8.915 1.00 0.00 C ATOM 555 CG LEU A 34 6.567 -1.785 -9.433 1.00 0.00 C ATOM 556 CD1 LEU A 34 6.220 -0.830 -8.296 1.00 0.00 C ATOM 557 CD2 LEU A 34 7.411 -1.066 -10.479 1.00 0.00 C ATOM 0 H LEU A 34 5.174 -4.529 -8.257 1.00 0.00 H new ATOM 0 HA LEU A 34 6.914 -4.266 -10.635 1.00 0.00 H new ATOM 0 HB2 LEU A 34 7.196 -3.095 -7.833 1.00 0.00 H new ATOM 0 HB3 LEU A 34 8.376 -2.926 -9.117 1.00 0.00 H new ATOM 0 HG LEU A 34 5.635 -2.118 -9.889 1.00 0.00 H new ATOM 0 HD11 LEU A 34 5.697 0.038 -8.697 1.00 0.00 H new ATOM 0 HD12 LEU A 34 5.579 -1.339 -7.576 1.00 0.00 H new ATOM 0 HD13 LEU A 34 7.135 -0.506 -7.801 1.00 0.00 H new ATOM 0 HD21 LEU A 34 6.875 -0.187 -10.837 1.00 0.00 H new ATOM 0 HD22 LEU A 34 8.357 -0.758 -10.034 1.00 0.00 H new ATOM 0 HD23 LEU A 34 7.605 -1.738 -11.315 1.00 0.00 H new ATOM 569 N GLU A 35 8.777 -5.735 -9.721 1.00 0.00 N ATOM 570 CA GLU A 35 9.553 -6.971 -9.653 1.00 0.00 C ATOM 571 C GLU A 35 10.621 -6.887 -8.558 1.00 0.00 C ATOM 572 O GLU A 35 11.806 -7.134 -8.797 1.00 0.00 O ATOM 573 CB GLU A 35 10.200 -7.243 -11.012 1.00 0.00 C ATOM 574 CG GLU A 35 9.232 -7.290 -12.205 1.00 0.00 C ATOM 575 CD GLU A 35 10.007 -7.085 -13.506 1.00 0.00 C ATOM 576 OE1 GLU A 35 10.398 -5.925 -13.797 1.00 0.00 O ATOM 577 OE2 GLU A 35 10.333 -8.076 -14.193 1.00 0.00 O ATOM 0 H GLU A 35 9.201 -5.031 -10.325 1.00 0.00 H new ATOM 0 HA GLU A 35 8.883 -7.793 -9.402 1.00 0.00 H new ATOM 0 HB2 GLU A 35 10.946 -6.471 -11.201 1.00 0.00 H new ATOM 0 HB3 GLU A 35 10.731 -8.193 -10.959 1.00 0.00 H new ATOM 0 HG2 GLU A 35 8.713 -8.248 -12.227 1.00 0.00 H new ATOM 0 HG3 GLU A 35 8.471 -6.517 -12.098 1.00 0.00 H new ATOM 584 N ASP A 36 10.211 -6.447 -7.375 1.00 0.00 N ATOM 585 CA ASP A 36 11.045 -6.428 -6.164 1.00 0.00 C ATOM 586 C ASP A 36 10.167 -6.311 -4.910 1.00 0.00 C ATOM 587 O ASP A 36 10.493 -5.605 -3.953 1.00 0.00 O ATOM 588 CB ASP A 36 12.105 -5.314 -6.252 1.00 0.00 C ATOM 589 CG ASP A 36 13.149 -5.383 -5.127 1.00 0.00 C ATOM 590 OD1 ASP A 36 13.475 -6.495 -4.646 1.00 0.00 O ATOM 591 OD2 ASP A 36 13.686 -4.310 -4.766 1.00 0.00 O ATOM 0 H ASP A 36 9.270 -6.084 -7.220 1.00 0.00 H new ATOM 0 HA ASP A 36 11.586 -7.371 -6.087 1.00 0.00 H new ATOM 0 HB2 ASP A 36 12.612 -5.379 -7.214 1.00 0.00 H new ATOM 0 HB3 ASP A 36 11.608 -4.345 -6.219 1.00 0.00 H new ATOM 596 N GLY A 37 8.982 -6.933 -4.952 1.00 0.00 N ATOM 597 CA GLY A 37 8.011 -6.931 -3.865 1.00 0.00 C ATOM 598 C GLY A 37 7.218 -5.629 -3.734 1.00 0.00 C ATOM 599 O GLY A 37 6.350 -5.526 -2.869 1.00 0.00 O ATOM 0 H GLY A 37 8.670 -7.463 -5.766 1.00 0.00 H new ATOM 0 HA2 GLY A 37 7.313 -7.755 -4.015 1.00 0.00 H new ATOM 0 HA3 GLY A 37 8.532 -7.122 -2.927 1.00 0.00 H new ATOM 603 N TRP A 38 7.510 -4.621 -4.555 1.00 0.00 N ATOM 604 CA TRP A 38 6.843 -3.328 -4.512 1.00 0.00 C ATOM 605 C TRP A 38 5.585 -3.336 -5.375 1.00 0.00 C ATOM 606 O TRP A 38 5.497 -4.057 -6.367 1.00 0.00 O ATOM 607 CB TRP A 38 7.832 -2.247 -4.955 1.00 0.00 C ATOM 608 CG TRP A 38 8.875 -1.951 -3.925 1.00 0.00 C ATOM 609 CD1 TRP A 38 10.145 -2.409 -3.887 1.00 0.00 C ATOM 610 CD2 TRP A 38 8.692 -1.212 -2.687 1.00 0.00 C ATOM 611 NE1 TRP A 38 10.758 -1.965 -2.733 1.00 0.00 N ATOM 612 CE2 TRP A 38 9.896 -1.249 -1.932 1.00 0.00 C ATOM 613 CE3 TRP A 38 7.592 -0.557 -2.116 1.00 0.00 C ATOM 614 CZ2 TRP A 38 10.000 -0.650 -0.664 1.00 0.00 C ATOM 615 CZ3 TRP A 38 7.661 0.006 -0.833 1.00 0.00 C ATOM 616 CH2 TRP A 38 8.871 -0.016 -0.113 1.00 0.00 C ATOM 0 H TRP A 38 8.227 -4.684 -5.278 1.00 0.00 H new ATOM 0 HA TRP A 38 6.521 -3.112 -3.493 1.00 0.00 H new ATOM 0 HB2 TRP A 38 8.319 -2.564 -5.877 1.00 0.00 H new ATOM 0 HB3 TRP A 38 7.284 -1.333 -5.183 1.00 0.00 H new ATOM 0 HD1 TRP A 38 10.609 -3.027 -4.642 1.00 0.00 H new ATOM 0 HE1 TRP A 38 11.735 -2.146 -2.501 1.00 0.00 H new ATOM 0 HE3 TRP A 38 6.671 -0.484 -2.676 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 10.933 -0.676 -0.121 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 6.783 0.458 -0.396 1.00 0.00 H new ATOM 0 HH2 TRP A 38 8.932 0.452 0.858 1.00 0.00 H new ATOM 627 N MET A 39 4.619 -2.485 -5.035 1.00 0.00 N ATOM 628 CA MET A 39 3.391 -2.297 -5.789 1.00 0.00 C ATOM 629 C MET A 39 3.017 -0.822 -5.717 1.00 0.00 C ATOM 630 O MET A 39 3.043 -0.213 -4.644 1.00 0.00 O ATOM 631 CB MET A 39 2.261 -3.152 -5.200 1.00 0.00 C ATOM 632 CG MET A 39 2.562 -4.659 -5.232 1.00 0.00 C ATOM 633 SD MET A 39 1.344 -5.711 -4.407 1.00 0.00 S ATOM 634 CE MET A 39 1.538 -5.109 -2.711 1.00 0.00 C ATOM 0 H MET A 39 4.675 -1.894 -4.205 1.00 0.00 H new ATOM 0 HA MET A 39 3.540 -2.604 -6.824 1.00 0.00 H new ATOM 0 HB2 MET A 39 2.082 -2.846 -4.169 1.00 0.00 H new ATOM 0 HB3 MET A 39 1.342 -2.960 -5.754 1.00 0.00 H new ATOM 0 HG2 MET A 39 2.644 -4.974 -6.272 1.00 0.00 H new ATOM 0 HG3 MET A 39 3.535 -4.828 -4.770 1.00 0.00 H new ATOM 0 HE1 MET A 39 1.457 -5.945 -2.017 1.00 0.00 H new ATOM 0 HE2 MET A 39 2.516 -4.640 -2.601 1.00 0.00 H new ATOM 0 HE3 MET A 39 0.758 -4.379 -2.493 1.00 0.00 H new ATOM 644 N TRP A 40 2.648 -0.247 -6.859 1.00 0.00 N ATOM 645 CA TRP A 40 2.007 1.063 -6.883 1.00 0.00 C ATOM 646 C TRP A 40 0.546 0.927 -6.466 1.00 0.00 C ATOM 647 O TRP A 40 -0.149 0.008 -6.918 1.00 0.00 O ATOM 648 CB TRP A 40 2.077 1.705 -8.267 1.00 0.00 C ATOM 649 CG TRP A 40 1.746 3.161 -8.240 1.00 0.00 C ATOM 650 CD1 TRP A 40 0.519 3.715 -8.353 1.00 0.00 C ATOM 651 CD2 TRP A 40 2.657 4.265 -8.005 1.00 0.00 C ATOM 652 NE1 TRP A 40 0.614 5.085 -8.228 1.00 0.00 N ATOM 653 CE2 TRP A 40 1.919 5.484 -7.988 1.00 0.00 C ATOM 654 CE3 TRP A 40 4.044 4.329 -7.787 1.00 0.00 C ATOM 655 CZ2 TRP A 40 2.547 6.720 -7.757 1.00 0.00 C ATOM 656 CZ3 TRP A 40 4.683 5.558 -7.550 1.00 0.00 C ATOM 657 CH2 TRP A 40 3.939 6.750 -7.536 1.00 0.00 C ATOM 0 H TRP A 40 2.782 -0.668 -7.778 1.00 0.00 H new ATOM 0 HA TRP A 40 2.543 1.706 -6.184 1.00 0.00 H new ATOM 0 HB2 TRP A 40 3.079 1.571 -8.676 1.00 0.00 H new ATOM 0 HB3 TRP A 40 1.388 1.191 -8.937 1.00 0.00 H new ATOM 0 HD1 TRP A 40 -0.398 3.168 -8.516 1.00 0.00 H new ATOM 0 HE1 TRP A 40 -0.177 5.724 -8.303 1.00 0.00 H new ATOM 0 HE3 TRP A 40 4.627 3.420 -7.802 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 1.971 7.634 -7.749 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 5.749 5.586 -7.378 1.00 0.00 H new ATOM 0 HH2 TRP A 40 4.435 7.692 -7.355 1.00 0.00 H new ATOM 668 N VAL A 41 0.056 1.866 -5.661 1.00 0.00 N ATOM 669 CA VAL A 41 -1.282 1.815 -5.090 1.00 0.00 C ATOM 670 C VAL A 41 -1.913 3.206 -5.012 1.00 0.00 C ATOM 671 O VAL A 41 -1.347 4.212 -5.445 1.00 0.00 O ATOM 672 CB VAL A 41 -1.211 1.126 -3.703 1.00 0.00 C ATOM 673 CG1 VAL A 41 -0.730 -0.332 -3.752 1.00 0.00 C ATOM 674 CG2 VAL A 41 -0.346 1.905 -2.701 1.00 0.00 C ATOM 0 H VAL A 41 0.586 2.693 -5.385 1.00 0.00 H new ATOM 0 HA VAL A 41 -1.931 1.228 -5.740 1.00 0.00 H new ATOM 0 HB VAL A 41 -2.246 1.123 -3.361 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -0.708 -0.742 -2.742 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -1.411 -0.919 -4.368 1.00 0.00 H new ATOM 0 HG13 VAL A 41 0.271 -0.371 -4.181 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -0.331 1.378 -1.747 1.00 0.00 H new ATOM 0 HG22 VAL A 41 0.670 1.988 -3.086 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -0.763 2.902 -2.558 1.00 0.00 H new ATOM 684 N THR A 42 -3.109 3.270 -4.433 1.00 0.00 N ATOM 685 CA THR A 42 -3.632 4.469 -3.806 1.00 0.00 C ATOM 686 C THR A 42 -4.072 4.074 -2.403 1.00 0.00 C ATOM 687 O THR A 42 -4.813 3.101 -2.231 1.00 0.00 O ATOM 688 CB THR A 42 -4.778 5.070 -4.626 1.00 0.00 C ATOM 689 OG1 THR A 42 -4.417 5.121 -5.993 1.00 0.00 O ATOM 690 CG2 THR A 42 -5.136 6.464 -4.110 1.00 0.00 C ATOM 0 H THR A 42 -3.747 2.476 -4.388 1.00 0.00 H new ATOM 0 HA THR A 42 -2.872 5.248 -3.754 1.00 0.00 H new ATOM 0 HB THR A 42 -5.657 4.435 -4.519 1.00 0.00 H new ATOM 0 HG1 THR A 42 -5.154 5.505 -6.512 1.00 0.00 H new ATOM 0 HG21 THR A 42 -5.952 6.874 -4.705 1.00 0.00 H new ATOM 0 HG22 THR A 42 -5.446 6.397 -3.067 1.00 0.00 H new ATOM 0 HG23 THR A 42 -4.266 7.116 -4.189 1.00 0.00 H new ATOM 698 N ASN A 43 -3.573 4.796 -1.409 1.00 0.00 N ATOM 699 CA ASN A 43 -3.985 4.757 -0.022 1.00 0.00 C ATOM 700 C ASN A 43 -5.269 5.567 0.134 1.00 0.00 C ATOM 701 O ASN A 43 -5.273 6.779 -0.081 1.00 0.00 O ATOM 702 CB ASN A 43 -2.879 5.383 0.823 1.00 0.00 C ATOM 703 CG ASN A 43 -3.324 5.427 2.273 1.00 0.00 C ATOM 704 OD1 ASN A 43 -4.012 6.358 2.662 1.00 0.00 O ATOM 705 ND2 ASN A 43 -3.062 4.394 3.054 1.00 0.00 N ATOM 0 H ASN A 43 -2.821 5.467 -1.566 1.00 0.00 H new ATOM 0 HA ASN A 43 -4.163 3.731 0.299 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -1.961 4.803 0.729 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -2.658 6.389 0.467 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -3.437 4.363 4.002 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -2.485 3.627 2.709 1.00 0.00 H new ATOM 712 N LEU A 44 -6.373 4.922 0.511 1.00 0.00 N ATOM 713 CA LEU A 44 -7.676 5.598 0.540 1.00 0.00 C ATOM 714 C LEU A 44 -7.934 6.312 1.872 1.00 0.00 C ATOM 715 O LEU A 44 -9.077 6.634 2.199 1.00 0.00 O ATOM 716 CB LEU A 44 -8.810 4.625 0.182 1.00 0.00 C ATOM 717 CG LEU A 44 -8.702 3.944 -1.200 1.00 0.00 C ATOM 718 CD1 LEU A 44 -10.099 3.565 -1.702 1.00 0.00 C ATOM 719 CD2 LEU A 44 -8.045 4.798 -2.289 1.00 0.00 C ATOM 0 H LEU A 44 -6.395 3.943 0.798 1.00 0.00 H new ATOM 0 HA LEU A 44 -7.653 6.376 -0.223 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -8.852 3.849 0.946 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -9.755 5.166 0.226 1.00 0.00 H new ATOM 0 HG LEU A 44 -8.063 3.076 -1.034 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -10.017 3.085 -2.677 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -10.565 2.877 -0.997 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -10.710 4.463 -1.790 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -8.014 4.236 -3.223 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -8.623 5.711 -2.434 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -7.030 5.056 -1.987 1.00 0.00 H new ATOM 731 N ARG A 45 -6.915 6.498 2.713 1.00 0.00 N ATOM 732 CA ARG A 45 -7.007 7.340 3.907 1.00 0.00 C ATOM 733 C ARG A 45 -6.861 8.818 3.549 1.00 0.00 C ATOM 734 O ARG A 45 -7.162 9.663 4.394 1.00 0.00 O ATOM 735 CB ARG A 45 -5.899 6.929 4.890 1.00 0.00 C ATOM 736 CG ARG A 45 -6.243 7.221 6.349 1.00 0.00 C ATOM 737 CD ARG A 45 -5.045 6.863 7.235 1.00 0.00 C ATOM 738 NE ARG A 45 -4.074 7.966 7.332 1.00 0.00 N ATOM 739 CZ ARG A 45 -4.141 8.966 8.218 1.00 0.00 C ATOM 740 NH1 ARG A 45 -5.212 9.115 8.990 1.00 0.00 N ATOM 741 NH2 ARG A 45 -3.118 9.799 8.317 1.00 0.00 N ATOM 0 H ARG A 45 -5.999 6.067 2.585 1.00 0.00 H new ATOM 0 HA ARG A 45 -7.987 7.201 4.364 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -5.701 5.863 4.778 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -4.980 7.453 4.629 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -6.498 8.274 6.471 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -7.118 6.645 6.650 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -5.398 6.604 8.233 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -4.549 5.979 6.833 1.00 0.00 H new ATOM 0 HE ARG A 45 -3.293 7.968 6.676 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -5.993 8.464 8.910 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -5.253 9.881 9.663 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -2.298 9.672 7.724 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -3.149 10.568 8.986 1.00 0.00 H new ATOM 755 N THR A 46 -6.353 9.138 2.358 1.00 0.00 N ATOM 756 CA THR A 46 -6.047 10.508 1.962 1.00 0.00 C ATOM 757 C THR A 46 -5.857 10.647 0.431 1.00 0.00 C ATOM 758 O THR A 46 -5.457 11.710 -0.052 1.00 0.00 O ATOM 759 CB THR A 46 -4.855 10.981 2.819 1.00 0.00 C ATOM 760 OG1 THR A 46 -4.671 12.374 2.719 1.00 0.00 O ATOM 761 CG2 THR A 46 -3.591 10.190 2.515 1.00 0.00 C ATOM 0 H THR A 46 -6.142 8.447 1.638 1.00 0.00 H new ATOM 0 HA THR A 46 -6.887 11.173 2.160 1.00 0.00 H new ATOM 0 HB THR A 46 -5.093 10.776 3.863 1.00 0.00 H new ATOM 0 HG1 THR A 46 -4.791 12.654 1.788 1.00 0.00 H new ATOM 0 HG21 THR A 46 -2.775 10.554 3.139 1.00 0.00 H new ATOM 0 HG22 THR A 46 -3.764 9.134 2.723 1.00 0.00 H new ATOM 0 HG23 THR A 46 -3.328 10.315 1.465 1.00 0.00 H new ATOM 769 N ASP A 47 -6.134 9.586 -0.339 1.00 0.00 N ATOM 770 CA ASP A 47 -5.871 9.471 -1.779 1.00 0.00 C ATOM 771 C ASP A 47 -4.376 9.535 -2.114 1.00 0.00 C ATOM 772 O ASP A 47 -3.993 9.878 -3.228 1.00 0.00 O ATOM 773 CB ASP A 47 -6.721 10.458 -2.598 1.00 0.00 C ATOM 774 CG ASP A 47 -6.871 9.989 -4.043 1.00 0.00 C ATOM 775 OD1 ASP A 47 -7.443 8.893 -4.239 1.00 0.00 O ATOM 776 OD2 ASP A 47 -6.549 10.741 -4.992 1.00 0.00 O ATOM 0 H ASP A 47 -6.568 8.746 0.043 1.00 0.00 H new ATOM 0 HA ASP A 47 -6.190 8.473 -2.080 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -7.706 10.560 -2.142 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -6.257 11.444 -2.579 1.00 0.00 H new ATOM 781 N GLU A 48 -3.512 9.196 -1.153 1.00 0.00 N ATOM 782 CA GLU A 48 -2.068 9.165 -1.340 1.00 0.00 C ATOM 783 C GLU A 48 -1.709 8.054 -2.321 1.00 0.00 C ATOM 784 O GLU A 48 -1.809 6.875 -1.982 1.00 0.00 O ATOM 785 CB GLU A 48 -1.345 8.957 0.007 1.00 0.00 C ATOM 786 CG GLU A 48 -0.767 10.281 0.504 1.00 0.00 C ATOM 787 CD GLU A 48 -0.020 10.164 1.831 1.00 0.00 C ATOM 788 OE1 GLU A 48 0.891 9.313 1.956 1.00 0.00 O ATOM 789 OE2 GLU A 48 -0.277 11.012 2.716 1.00 0.00 O ATOM 0 H GLU A 48 -3.805 8.933 -0.212 1.00 0.00 H new ATOM 0 HA GLU A 48 -1.741 10.122 -1.747 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -2.041 8.556 0.744 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -0.547 8.224 -0.109 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -0.088 10.678 -0.251 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -1.577 11.002 0.615 1.00 0.00 H new ATOM 796 N GLN A 49 -1.298 8.398 -3.539 1.00 0.00 N ATOM 797 CA GLN A 49 -0.654 7.433 -4.417 1.00 0.00 C ATOM 798 C GLN A 49 0.847 7.413 -4.163 1.00 0.00 C ATOM 799 O GLN A 49 1.449 8.447 -3.848 1.00 0.00 O ATOM 800 CB GLN A 49 -0.881 7.788 -5.888 1.00 0.00 C ATOM 801 CG GLN A 49 -2.351 7.764 -6.313 1.00 0.00 C ATOM 802 CD GLN A 49 -3.163 9.047 -6.105 1.00 0.00 C ATOM 803 OE1 GLN A 49 -2.624 10.138 -5.921 1.00 0.00 O ATOM 804 NE2 GLN A 49 -4.477 8.936 -6.210 1.00 0.00 N ATOM 0 H GLN A 49 -1.400 9.332 -3.936 1.00 0.00 H new ATOM 0 HA GLN A 49 -1.091 6.457 -4.206 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -0.474 8.781 -6.079 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -0.322 7.090 -6.510 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -2.392 7.506 -7.371 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -2.846 6.959 -5.770 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -4.901 8.021 -6.362 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -5.066 9.766 -6.139 1.00 0.00 H new ATOM 813 N GLY A 50 1.441 6.241 -4.375 1.00 0.00 N ATOM 814 CA GLY A 50 2.852 5.969 -4.180 1.00 0.00 C ATOM 815 C GLY A 50 3.074 4.471 -4.005 1.00 0.00 C ATOM 816 O GLY A 50 2.160 3.661 -4.202 1.00 0.00 O ATOM 0 H GLY A 50 0.925 5.424 -4.701 1.00 0.00 H new ATOM 0 HA2 GLY A 50 3.422 6.332 -5.035 1.00 0.00 H new ATOM 0 HA3 GLY A 50 3.216 6.504 -3.303 1.00 0.00 H new ATOM 820 N LEU A 51 4.305 4.108 -3.652 1.00 0.00 N ATOM 821 CA LEU A 51 4.749 2.724 -3.501 1.00 0.00 C ATOM 822 C LEU A 51 4.541 2.200 -2.081 1.00 0.00 C ATOM 823 O LEU A 51 4.874 2.892 -1.112 1.00 0.00 O ATOM 824 CB LEU A 51 6.243 2.644 -3.852 1.00 0.00 C ATOM 825 CG LEU A 51 6.517 2.877 -5.345 1.00 0.00 C ATOM 826 CD1 LEU A 51 8.009 3.072 -5.606 1.00 0.00 C ATOM 827 CD2 LEU A 51 6.010 1.702 -6.185 1.00 0.00 C ATOM 0 H LEU A 51 5.041 4.787 -3.458 1.00 0.00 H new ATOM 0 HA LEU A 51 4.152 2.105 -4.171 1.00 0.00 H new ATOM 0 HB2 LEU A 51 6.789 3.384 -3.267 1.00 0.00 H new ATOM 0 HB3 LEU A 51 6.627 1.665 -3.565 1.00 0.00 H new ATOM 0 HG LEU A 51 5.983 3.782 -5.634 1.00 0.00 H new ATOM 0 HD11 LEU A 51 8.174 3.235 -6.671 1.00 0.00 H new ATOM 0 HD12 LEU A 51 8.366 3.937 -5.047 1.00 0.00 H new ATOM 0 HD13 LEU A 51 8.553 2.183 -5.286 1.00 0.00 H new ATOM 0 HD21 LEU A 51 6.216 1.892 -7.238 1.00 0.00 H new ATOM 0 HD22 LEU A 51 6.517 0.788 -5.875 1.00 0.00 H new ATOM 0 HD23 LEU A 51 4.936 1.588 -6.040 1.00 0.00 H new ATOM 839 N ILE A 52 4.086 0.946 -1.973 1.00 0.00 N ATOM 840 CA ILE A 52 4.054 0.115 -0.764 1.00 0.00 C ATOM 841 C ILE A 52 4.580 -1.284 -1.128 1.00 0.00 C ATOM 842 O ILE A 52 4.605 -1.635 -2.309 1.00 0.00 O ATOM 843 CB ILE A 52 2.634 0.050 -0.158 1.00 0.00 C ATOM 844 CG1 ILE A 52 1.631 -0.699 -1.056 1.00 0.00 C ATOM 845 CG2 ILE A 52 2.095 1.457 0.148 1.00 0.00 C ATOM 846 CD1 ILE A 52 1.478 -2.179 -0.699 1.00 0.00 C ATOM 0 H ILE A 52 3.706 0.453 -2.781 1.00 0.00 H new ATOM 0 HA ILE A 52 4.691 0.557 0.003 1.00 0.00 H new ATOM 0 HB ILE A 52 2.733 -0.513 0.770 1.00 0.00 H new ATOM 0 HG12 ILE A 52 0.658 -0.214 -0.983 1.00 0.00 H new ATOM 0 HG13 ILE A 52 1.952 -0.615 -2.094 1.00 0.00 H new ATOM 0 HG21 ILE A 52 1.094 1.379 0.573 1.00 0.00 H new ATOM 0 HG22 ILE A 52 2.755 1.952 0.861 1.00 0.00 H new ATOM 0 HG23 ILE A 52 2.053 2.039 -0.773 1.00 0.00 H new ATOM 0 HD11 ILE A 52 0.757 -2.643 -1.372 1.00 0.00 H new ATOM 0 HD12 ILE A 52 2.441 -2.679 -0.799 1.00 0.00 H new ATOM 0 HD13 ILE A 52 1.127 -2.271 0.329 1.00 0.00 H new ATOM 858 N VAL A 53 4.966 -2.092 -0.139 1.00 0.00 N ATOM 859 CA VAL A 53 5.575 -3.403 -0.349 1.00 0.00 C ATOM 860 C VAL A 53 4.581 -4.493 0.071 1.00 0.00 C ATOM 861 O VAL A 53 3.826 -4.313 1.033 1.00 0.00 O ATOM 862 CB VAL A 53 6.934 -3.449 0.388 1.00 0.00 C ATOM 863 CG1 VAL A 53 6.791 -3.268 1.908 1.00 0.00 C ATOM 864 CG2 VAL A 53 7.729 -4.724 0.085 1.00 0.00 C ATOM 0 H VAL A 53 4.862 -1.848 0.846 1.00 0.00 H new ATOM 0 HA VAL A 53 5.794 -3.588 -1.401 1.00 0.00 H new ATOM 0 HB VAL A 53 7.496 -2.600 -0.002 1.00 0.00 H new ATOM 0 HG11 VAL A 53 7.776 -3.309 2.374 1.00 0.00 H new ATOM 0 HG12 VAL A 53 6.330 -2.303 2.118 1.00 0.00 H new ATOM 0 HG13 VAL A 53 6.165 -4.064 2.312 1.00 0.00 H new ATOM 0 HG21 VAL A 53 8.673 -4.702 0.629 1.00 0.00 H new ATOM 0 HG22 VAL A 53 7.152 -5.595 0.395 1.00 0.00 H new ATOM 0 HG23 VAL A 53 7.928 -4.783 -0.985 1.00 0.00 H new ATOM 874 N GLU A 54 4.602 -5.633 -0.621 1.00 0.00 N ATOM 875 CA GLU A 54 3.702 -6.761 -0.413 1.00 0.00 C ATOM 876 C GLU A 54 3.948 -7.460 0.928 1.00 0.00 C ATOM 877 O GLU A 54 3.053 -8.120 1.452 1.00 0.00 O ATOM 878 CB GLU A 54 3.737 -7.700 -1.631 1.00 0.00 C ATOM 879 CG GLU A 54 5.064 -8.429 -1.888 1.00 0.00 C ATOM 880 CD GLU A 54 5.178 -8.982 -3.321 1.00 0.00 C ATOM 881 OE1 GLU A 54 4.459 -8.542 -4.248 1.00 0.00 O ATOM 882 OE2 GLU A 54 6.037 -9.868 -3.535 1.00 0.00 O ATOM 0 H GLU A 54 5.274 -5.799 -1.370 1.00 0.00 H new ATOM 0 HA GLU A 54 2.681 -6.387 -0.338 1.00 0.00 H new ATOM 0 HB2 GLU A 54 2.953 -8.448 -1.510 1.00 0.00 H new ATOM 0 HB3 GLU A 54 3.488 -7.119 -2.519 1.00 0.00 H new ATOM 0 HG2 GLU A 54 5.891 -7.744 -1.702 1.00 0.00 H new ATOM 0 HG3 GLU A 54 5.165 -9.250 -1.178 1.00 0.00 H new ATOM 889 N ASP A 55 5.110 -7.224 1.548 1.00 0.00 N ATOM 890 CA ASP A 55 5.507 -7.856 2.807 1.00 0.00 C ATOM 891 C ASP A 55 4.542 -7.512 3.941 1.00 0.00 C ATOM 892 O ASP A 55 4.413 -8.256 4.919 1.00 0.00 O ATOM 893 CB ASP A 55 6.904 -7.377 3.256 1.00 0.00 C ATOM 894 CG ASP A 55 8.063 -8.285 2.867 1.00 0.00 C ATOM 895 OD1 ASP A 55 7.917 -9.527 2.855 1.00 0.00 O ATOM 896 OD2 ASP A 55 9.152 -7.737 2.594 1.00 0.00 O ATOM 0 H ASP A 55 5.810 -6.579 1.182 1.00 0.00 H new ATOM 0 HA ASP A 55 5.504 -8.929 2.615 1.00 0.00 H new ATOM 0 HB2 ASP A 55 7.083 -6.388 2.835 1.00 0.00 H new ATOM 0 HB3 ASP A 55 6.900 -7.266 4.340 1.00 0.00 H new ATOM 901 N LEU A 56 3.924 -6.334 3.857 1.00 0.00 N ATOM 902 CA LEU A 56 3.284 -5.654 4.976 1.00 0.00 C ATOM 903 C LEU A 56 1.777 -5.526 4.751 1.00 0.00 C ATOM 904 O LEU A 56 1.090 -4.914 5.576 1.00 0.00 O ATOM 905 CB LEU A 56 3.953 -4.284 5.191 1.00 0.00 C ATOM 906 CG LEU A 56 5.494 -4.306 5.325 1.00 0.00 C ATOM 907 CD1 LEU A 56 6.028 -2.894 5.591 1.00 0.00 C ATOM 908 CD2 LEU A 56 6.028 -5.237 6.419 1.00 0.00 C ATOM 0 H LEU A 56 3.854 -5.814 2.982 1.00 0.00 H new ATOM 0 HA LEU A 56 3.415 -6.246 5.882 1.00 0.00 H new ATOM 0 HB2 LEU A 56 3.688 -3.635 4.356 1.00 0.00 H new ATOM 0 HB3 LEU A 56 3.534 -3.833 6.091 1.00 0.00 H new ATOM 0 HG LEU A 56 5.850 -4.696 4.372 1.00 0.00 H new ATOM 0 HD11 LEU A 56 7.114 -2.927 5.683 1.00 0.00 H new ATOM 0 HD12 LEU A 56 5.753 -2.239 4.764 1.00 0.00 H new ATOM 0 HD13 LEU A 56 5.597 -2.510 6.516 1.00 0.00 H new ATOM 0 HD21 LEU A 56 7.117 -5.187 6.440 1.00 0.00 H new ATOM 0 HD22 LEU A 56 5.632 -4.927 7.386 1.00 0.00 H new ATOM 0 HD23 LEU A 56 5.715 -6.260 6.211 1.00 0.00 H new ATOM 920 N VAL A 57 1.257 -6.120 3.672 1.00 0.00 N ATOM 921 CA VAL A 57 -0.156 -6.125 3.325 1.00 0.00 C ATOM 922 C VAL A 57 -0.701 -7.556 3.275 1.00 0.00 C ATOM 923 O VAL A 57 0.056 -8.530 3.288 1.00 0.00 O ATOM 924 CB VAL A 57 -0.419 -5.323 2.037 1.00 0.00 C ATOM 925 CG1 VAL A 57 -0.122 -3.832 2.238 1.00 0.00 C ATOM 926 CG2 VAL A 57 0.395 -5.829 0.848 1.00 0.00 C ATOM 0 H VAL A 57 1.832 -6.625 2.998 1.00 0.00 H new ATOM 0 HA VAL A 57 -0.711 -5.614 4.112 1.00 0.00 H new ATOM 0 HB VAL A 57 -1.477 -5.465 1.814 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -0.318 -3.294 1.311 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -0.760 -3.437 3.028 1.00 0.00 H new ATOM 0 HG13 VAL A 57 0.924 -3.704 2.518 1.00 0.00 H new ATOM 0 HG21 VAL A 57 0.168 -5.226 -0.031 1.00 0.00 H new ATOM 0 HG22 VAL A 57 1.458 -5.753 1.076 1.00 0.00 H new ATOM 0 HG23 VAL A 57 0.140 -6.870 0.649 1.00 0.00 H new ATOM 936 N GLU A 58 -2.026 -7.675 3.258 1.00 0.00 N ATOM 937 CA GLU A 58 -2.765 -8.908 3.055 1.00 0.00 C ATOM 938 C GLU A 58 -3.649 -8.750 1.825 1.00 0.00 C ATOM 939 O GLU A 58 -4.106 -7.643 1.495 1.00 0.00 O ATOM 940 CB GLU A 58 -3.586 -9.280 4.309 1.00 0.00 C ATOM 941 CG GLU A 58 -4.708 -8.272 4.634 1.00 0.00 C ATOM 942 CD GLU A 58 -5.656 -8.680 5.761 1.00 0.00 C ATOM 943 OE1 GLU A 58 -5.446 -9.686 6.481 1.00 0.00 O ATOM 944 OE2 GLU A 58 -6.694 -8.006 5.920 1.00 0.00 O ATOM 0 H GLU A 58 -2.640 -6.871 3.393 1.00 0.00 H new ATOM 0 HA GLU A 58 -2.069 -9.730 2.889 1.00 0.00 H new ATOM 0 HB2 GLU A 58 -4.026 -10.267 4.165 1.00 0.00 H new ATOM 0 HB3 GLU A 58 -2.914 -9.352 5.165 1.00 0.00 H new ATOM 0 HG2 GLU A 58 -4.250 -7.318 4.896 1.00 0.00 H new ATOM 0 HG3 GLU A 58 -5.296 -8.106 3.731 1.00 0.00 H new ATOM 951 N GLU A 59 -3.932 -9.883 1.186 1.00 0.00 N ATOM 952 CA GLU A 59 -4.824 -9.987 0.052 1.00 0.00 C ATOM 953 C GLU A 59 -6.273 -9.968 0.537 1.00 0.00 C ATOM 954 O GLU A 59 -6.985 -10.979 0.507 1.00 0.00 O ATOM 955 CB GLU A 59 -4.529 -11.274 -0.740 1.00 0.00 C ATOM 956 CG GLU A 59 -3.365 -11.124 -1.718 1.00 0.00 C ATOM 957 CD GLU A 59 -3.373 -12.228 -2.781 1.00 0.00 C ATOM 958 OE1 GLU A 59 -4.463 -12.573 -3.311 1.00 0.00 O ATOM 959 OE2 GLU A 59 -2.279 -12.724 -3.117 1.00 0.00 O ATOM 0 H GLU A 59 -3.529 -10.779 1.459 1.00 0.00 H new ATOM 0 HA GLU A 59 -4.666 -9.137 -0.612 1.00 0.00 H new ATOM 0 HB2 GLU A 59 -4.307 -12.080 -0.041 1.00 0.00 H new ATOM 0 HB3 GLU A 59 -5.423 -11.567 -1.291 1.00 0.00 H new ATOM 0 HG2 GLU A 59 -3.421 -10.150 -2.204 1.00 0.00 H new ATOM 0 HG3 GLU A 59 -2.423 -11.153 -1.170 1.00 0.00 H new ATOM 966 N VAL A 60 -6.718 -8.814 1.020 1.00 0.00 N ATOM 967 CA VAL A 60 -8.110 -8.613 1.380 1.00 0.00 C ATOM 968 C VAL A 60 -8.965 -8.556 0.104 1.00 0.00 C ATOM 969 O VAL A 60 -8.459 -8.365 -1.005 1.00 0.00 O ATOM 970 CB VAL A 60 -8.218 -7.370 2.287 1.00 0.00 C ATOM 971 CG1 VAL A 60 -8.239 -6.032 1.538 1.00 0.00 C ATOM 972 CG2 VAL A 60 -9.443 -7.435 3.195 1.00 0.00 C ATOM 0 H VAL A 60 -6.125 -7.998 1.171 1.00 0.00 H new ATOM 0 HA VAL A 60 -8.504 -9.447 1.960 1.00 0.00 H new ATOM 0 HB VAL A 60 -7.302 -7.400 2.878 1.00 0.00 H new ATOM 0 HG11 VAL A 60 -8.317 -5.215 2.255 1.00 0.00 H new ATOM 0 HG12 VAL A 60 -7.320 -5.923 0.962 1.00 0.00 H new ATOM 0 HG13 VAL A 60 -9.095 -6.006 0.864 1.00 0.00 H new ATOM 0 HG21 VAL A 60 -9.482 -6.541 3.818 1.00 0.00 H new ATOM 0 HG22 VAL A 60 -10.345 -7.493 2.586 1.00 0.00 H new ATOM 0 HG23 VAL A 60 -9.378 -8.318 3.831 1.00 0.00 H new ATOM 982 N GLY A 61 -10.278 -8.680 0.268 1.00 0.00 N ATOM 983 CA GLY A 61 -11.262 -8.482 -0.794 1.00 0.00 C ATOM 984 C GLY A 61 -12.429 -7.601 -0.363 1.00 0.00 C ATOM 985 O GLY A 61 -13.466 -7.586 -1.020 1.00 0.00 O ATOM 0 H GLY A 61 -10.699 -8.927 1.164 1.00 0.00 H new ATOM 0 HA2 GLY A 61 -10.772 -8.031 -1.657 1.00 0.00 H new ATOM 0 HA3 GLY A 61 -11.644 -9.451 -1.114 1.00 0.00 H new ATOM 989 N ARG A 62 -12.292 -6.911 0.769 1.00 0.00 N ATOM 990 CA ARG A 62 -13.298 -5.999 1.298 1.00 0.00 C ATOM 991 C ARG A 62 -13.387 -4.736 0.446 1.00 0.00 C ATOM 992 O ARG A 62 -14.061 -3.787 0.894 1.00 0.00 O ATOM 993 CB ARG A 62 -13.037 -5.747 2.801 1.00 0.00 C ATOM 994 CG ARG A 62 -11.865 -4.805 3.114 1.00 0.00 C ATOM 995 CD ARG A 62 -12.328 -3.467 3.694 1.00 0.00 C ATOM 996 NE ARG A 62 -12.734 -3.558 5.098 1.00 0.00 N ATOM 997 CZ ARG A 62 -13.125 -2.526 5.855 1.00 0.00 C ATOM 998 NH1 ARG A 62 -13.308 -1.316 5.336 1.00 0.00 N ATOM 999 NH2 ARG A 62 -13.321 -2.686 7.155 1.00 0.00 N ATOM 0 H ARG A 62 -11.459 -6.974 1.354 1.00 0.00 H new ATOM 0 HA ARG A 62 -14.288 -6.450 1.235 1.00 0.00 H new ATOM 0 HB2 ARG A 62 -13.942 -5.334 3.246 1.00 0.00 H new ATOM 0 HB3 ARG A 62 -12.851 -6.705 3.286 1.00 0.00 H new ATOM 0 HG2 ARG A 62 -11.192 -5.290 3.821 1.00 0.00 H new ATOM 0 HG3 ARG A 62 -11.295 -4.625 2.203 1.00 0.00 H new ATOM 0 HD2 ARG A 62 -11.521 -2.740 3.602 1.00 0.00 H new ATOM 0 HD3 ARG A 62 -13.164 -3.092 3.104 1.00 0.00 H new ATOM 0 HE ARG A 62 -12.717 -4.480 5.533 1.00 0.00 H new ATOM 0 HH11 ARG A 62 -13.150 -1.159 4.341 1.00 0.00 H new ATOM 0 HH12 ARG A 62 -13.606 -0.545 5.933 1.00 0.00 H new ATOM 0 HH21 ARG A 62 -13.174 -3.599 7.584 1.00 0.00 H new ATOM 0 HH22 ARG A 62 -13.619 -1.896 7.727 1.00 0.00 H new TER 1013 ARG A 62