USER MOD reduce.3.24.130724 H: found=0, std=0, add=656, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 656 hydrogens (27 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 17 SER OG : rot 79:sc= 1.9 USER MOD Set 1.2: A 40 TYR OH : rot -160:sc= 1.95 USER MOD Set 1.3: A 48 THR OG1 : rot -9:sc= 2.23 USER MOD Single : A 1 MET CE :methyl 163:sc= -0.0908 (180deg=-0.49) USER MOD Single : A 1 MET N :NH3+ 180:sc= -0.161 (180deg=-0.161) USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0.0904 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0.0134 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot -91:sc= 1.25 USER MOD Single : A 46 MET CE :methyl -150:sc= -0.359 (180deg=-1.18) USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD Single : A 56 TYR OH : rot -132:sc= 1.73 USER MOD Single : A 59 SER OG : rot 180:sc= 0 USER MOD Single : A 70 THR OG1 : rot 180:sc= 0.0084 USER MOD Single : A 79 ASN : amide:sc= 0.45 K(o=0.45,f=-11!) USER MOD Single : A 87 PSR O33 : rot -123:sc= 0.133 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 19.649 6.573 3.898 1.00 3.26 N ATOM 2 CA MET A 1 18.369 6.076 4.408 1.00 3.05 C ATOM 3 C MET A 1 17.315 5.928 3.313 1.00 2.56 C ATOM 4 O MET A 1 16.192 5.501 3.592 1.00 2.94 O ATOM 5 CB MET A 1 17.862 6.887 5.633 1.00 3.74 C ATOM 6 CG MET A 1 17.891 8.413 5.514 1.00 4.31 C ATOM 7 SD MET A 1 16.760 9.099 4.298 1.00 5.28 S ATOM 8 CE MET A 1 15.172 8.585 4.964 1.00 5.97 C ATOM 0 H1 MET A 1 20.327 6.654 4.682 1.00 3.26 H new ATOM 0 H2 MET A 1 20.020 5.911 3.187 1.00 3.26 H new ATOM 0 H3 MET A 1 19.510 7.507 3.462 1.00 3.26 H new ATOM 0 HA MET A 1 18.557 5.067 4.774 1.00 3.05 H new ATOM 0 HB2 MET A 1 16.836 6.582 5.840 1.00 3.74 H new ATOM 0 HB3 MET A 1 18.460 6.603 6.499 1.00 3.74 H new ATOM 0 HG2 MET A 1 17.659 8.843 6.488 1.00 4.31 H new ATOM 0 HG3 MET A 1 18.905 8.724 5.262 1.00 4.31 H new ATOM 0 HE1 MET A 1 14.378 9.174 4.506 1.00 5.97 H new ATOM 0 HE2 MET A 1 15.011 7.529 4.747 1.00 5.97 H new ATOM 0 HE3 MET A 1 15.163 8.739 6.043 1.00 5.97 H new ATOM 20 N ALA A 2 17.703 6.272 2.059 1.00 2.10 N ATOM 21 CA ALA A 2 16.874 6.118 0.852 1.00 1.73 C ATOM 22 C ALA A 2 15.732 7.129 0.784 1.00 1.51 C ATOM 23 O ALA A 2 15.450 7.835 1.740 1.00 1.50 O ATOM 24 CB ALA A 2 16.363 4.680 0.689 1.00 1.60 C ATOM 0 H ALA A 2 18.621 6.672 1.862 1.00 2.10 H new ATOM 0 HA ALA A 2 17.528 6.333 0.007 1.00 1.73 H new ATOM 0 HB1 ALA A 2 15.756 4.610 -0.213 1.00 1.60 H new ATOM 0 HB2 ALA A 2 17.211 3.999 0.610 1.00 1.60 H new ATOM 0 HB3 ALA A 2 15.759 4.408 1.555 1.00 1.60 H new ATOM 30 N THR A 3 15.111 7.220 -0.360 1.00 1.47 N ATOM 31 CA THR A 3 13.986 8.081 -0.523 1.00 1.37 C ATOM 32 C THR A 3 12.758 7.304 -0.072 1.00 1.07 C ATOM 33 O THR A 3 12.316 6.381 -0.759 1.00 1.10 O ATOM 34 CB THR A 3 13.842 8.429 -1.999 1.00 1.63 C ATOM 35 OG1 THR A 3 15.120 8.857 -2.527 1.00 2.22 O ATOM 36 CG2 THR A 3 12.810 9.534 -2.204 1.00 2.02 C ATOM 0 H THR A 3 15.373 6.700 -1.197 1.00 1.47 H new ATOM 0 HA THR A 3 14.103 8.998 0.055 1.00 1.37 H new ATOM 0 HB THR A 3 13.503 7.538 -2.528 1.00 1.63 H new ATOM 0 HG1 THR A 3 15.024 9.078 -3.477 1.00 2.22 H new ATOM 0 HG21 THR A 3 12.728 9.762 -3.267 1.00 2.02 H new ATOM 0 HG22 THR A 3 11.842 9.202 -1.828 1.00 2.02 H new ATOM 0 HG23 THR A 3 13.122 10.428 -1.664 1.00 2.02 H new ATOM 44 N LEU A 4 12.245 7.639 1.082 1.00 0.91 N ATOM 45 CA LEU A 4 11.132 6.918 1.634 1.00 0.65 C ATOM 46 C LEU A 4 9.817 7.551 1.245 1.00 0.63 C ATOM 47 O LEU A 4 9.753 8.743 0.894 1.00 0.84 O ATOM 48 CB LEU A 4 11.253 6.783 3.156 1.00 0.62 C ATOM 49 CG LEU A 4 12.485 6.022 3.664 1.00 0.65 C ATOM 50 CD1 LEU A 4 12.438 5.875 5.172 1.00 0.80 C ATOM 51 CD2 LEU A 4 12.590 4.658 3.003 1.00 0.51 C ATOM 0 H LEU A 4 12.582 8.410 1.659 1.00 0.91 H new ATOM 0 HA LEU A 4 11.152 5.914 1.211 1.00 0.65 H new ATOM 0 HB2 LEU A 4 11.262 7.783 3.591 1.00 0.62 H new ATOM 0 HB3 LEU A 4 10.360 6.281 3.529 1.00 0.62 H new ATOM 0 HG LEU A 4 13.371 6.600 3.399 1.00 0.65 H new ATOM 0 HD11 LEU A 4 13.320 5.333 5.512 1.00 0.80 H new ATOM 0 HD12 LEU A 4 12.418 6.862 5.633 1.00 0.80 H new ATOM 0 HD13 LEU A 4 11.541 5.324 5.456 1.00 0.80 H new ATOM 0 HD21 LEU A 4 13.471 4.138 3.379 1.00 0.51 H new ATOM 0 HD22 LEU A 4 11.699 4.074 3.231 1.00 0.51 H new ATOM 0 HD23 LEU A 4 12.676 4.782 1.924 1.00 0.51 H new ATOM 63 N LEU A 5 8.780 6.767 1.303 1.00 0.44 N ATOM 64 CA LEU A 5 7.465 7.208 0.941 1.00 0.40 C ATOM 65 C LEU A 5 6.816 7.885 2.110 1.00 0.35 C ATOM 66 O LEU A 5 7.028 7.494 3.275 1.00 0.41 O ATOM 67 CB LEU A 5 6.597 6.033 0.491 1.00 0.41 C ATOM 68 CG LEU A 5 7.129 5.212 -0.670 1.00 0.59 C ATOM 69 CD1 LEU A 5 6.128 4.143 -1.070 1.00 0.72 C ATOM 70 CD2 LEU A 5 7.459 6.107 -1.836 1.00 0.81 C ATOM 0 H LEU A 5 8.824 5.794 1.606 1.00 0.44 H new ATOM 0 HA LEU A 5 7.559 7.909 0.112 1.00 0.40 H new ATOM 0 HB2 LEU A 5 6.452 5.368 1.343 1.00 0.41 H new ATOM 0 HB3 LEU A 5 5.615 6.418 0.217 1.00 0.41 H new ATOM 0 HG LEU A 5 8.045 4.713 -0.354 1.00 0.59 H new ATOM 0 HD11 LEU A 5 6.527 3.565 -1.904 1.00 0.72 H new ATOM 0 HD12 LEU A 5 5.945 3.481 -0.224 1.00 0.72 H new ATOM 0 HD13 LEU A 5 5.192 4.615 -1.370 1.00 0.72 H new ATOM 0 HD21 LEU A 5 7.839 5.505 -2.661 1.00 0.81 H new ATOM 0 HD22 LEU A 5 6.560 6.634 -2.156 1.00 0.81 H new ATOM 0 HD23 LEU A 5 8.217 6.831 -1.536 1.00 0.81 H new ATOM 82 N THR A 6 6.061 8.887 1.823 1.00 0.37 N ATOM 83 CA THR A 6 5.361 9.615 2.814 1.00 0.42 C ATOM 84 C THR A 6 3.912 9.154 2.836 1.00 0.35 C ATOM 85 O THR A 6 3.527 8.292 2.020 1.00 0.34 O ATOM 86 CB THR A 6 5.428 11.107 2.481 1.00 0.59 C ATOM 87 OG1 THR A 6 5.009 11.283 1.107 1.00 0.65 O ATOM 88 CG2 THR A 6 6.846 11.631 2.654 1.00 0.72 C ATOM 0 H THR A 6 5.912 9.228 0.873 1.00 0.37 H new ATOM 0 HA THR A 6 5.810 9.445 3.793 1.00 0.42 H new ATOM 0 HB THR A 6 4.775 11.662 3.155 1.00 0.59 H new ATOM 0 HG1 THR A 6 5.043 12.234 0.874 1.00 0.65 H new ATOM 0 HG21 THR A 6 6.873 12.694 2.413 1.00 0.72 H new ATOM 0 HG22 THR A 6 7.164 11.485 3.686 1.00 0.72 H new ATOM 0 HG23 THR A 6 7.518 11.090 1.987 1.00 0.72 H new ATOM 96 N THR A 7 3.119 9.698 3.747 1.00 0.40 N ATOM 97 CA THR A 7 1.703 9.418 3.793 1.00 0.43 C ATOM 98 C THR A 7 1.077 9.782 2.439 1.00 0.41 C ATOM 99 O THR A 7 0.355 8.997 1.858 1.00 0.43 O ATOM 100 CB THR A 7 1.036 10.249 4.897 1.00 0.58 C ATOM 101 OG1 THR A 7 1.813 10.139 6.108 1.00 0.69 O ATOM 102 CG2 THR A 7 -0.377 9.735 5.164 1.00 0.66 C ATOM 0 H THR A 7 3.443 10.342 4.469 1.00 0.40 H new ATOM 0 HA THR A 7 1.553 8.359 4.004 1.00 0.43 H new ATOM 0 HB THR A 7 0.984 11.289 4.576 1.00 0.58 H new ATOM 0 HG1 THR A 7 1.392 10.670 6.816 1.00 0.69 H new ATOM 0 HG21 THR A 7 -0.839 10.333 5.949 1.00 0.66 H new ATOM 0 HG22 THR A 7 -0.970 9.812 4.253 1.00 0.66 H new ATOM 0 HG23 THR A 7 -0.331 8.693 5.481 1.00 0.66 H new ATOM 110 N ASP A 8 1.391 10.983 1.961 1.00 0.44 N ATOM 111 CA ASP A 8 0.862 11.529 0.701 1.00 0.51 C ATOM 112 C ASP A 8 1.199 10.640 -0.499 1.00 0.47 C ATOM 113 O ASP A 8 0.317 10.314 -1.311 1.00 0.52 O ATOM 114 CB ASP A 8 1.432 12.937 0.464 1.00 0.63 C ATOM 115 CG ASP A 8 0.848 13.638 -0.744 1.00 1.46 C ATOM 116 OD1 ASP A 8 1.209 13.321 -1.880 1.00 2.38 O ATOM 117 OD2 ASP A 8 0.026 14.555 -0.569 1.00 1.63 O ATOM 0 H ASP A 8 2.029 11.618 2.440 1.00 0.44 H new ATOM 0 HA ASP A 8 -0.223 11.570 0.794 1.00 0.51 H new ATOM 0 HB2 ASP A 8 1.250 13.546 1.349 1.00 0.63 H new ATOM 0 HB3 ASP A 8 2.513 12.866 0.343 1.00 0.63 H new ATOM 122 N ASP A 9 2.465 10.229 -0.594 1.00 0.45 N ATOM 123 CA ASP A 9 2.943 9.440 -1.751 1.00 0.49 C ATOM 124 C ASP A 9 2.285 8.072 -1.750 1.00 0.47 C ATOM 125 O ASP A 9 1.919 7.538 -2.794 1.00 0.56 O ATOM 126 CB ASP A 9 4.471 9.290 -1.721 1.00 0.60 C ATOM 127 CG ASP A 9 5.061 8.882 -3.070 1.00 1.11 C ATOM 128 OD1 ASP A 9 5.149 7.685 -3.378 1.00 2.00 O ATOM 129 OD2 ASP A 9 5.491 9.795 -3.836 1.00 1.08 O ATOM 0 H ASP A 9 3.180 10.423 0.107 1.00 0.45 H new ATOM 0 HA ASP A 9 2.671 9.970 -2.664 1.00 0.49 H new ATOM 0 HB2 ASP A 9 4.916 10.234 -1.407 1.00 0.60 H new ATOM 0 HB3 ASP A 9 4.742 8.545 -0.973 1.00 0.60 H new ATOM 134 N LEU A 10 2.114 7.528 -0.564 1.00 0.42 N ATOM 135 CA LEU A 10 1.427 6.269 -0.382 1.00 0.44 C ATOM 136 C LEU A 10 -0.065 6.426 -0.706 1.00 0.42 C ATOM 137 O LEU A 10 -0.611 5.697 -1.532 1.00 0.50 O ATOM 138 CB LEU A 10 1.584 5.797 1.070 1.00 0.45 C ATOM 139 CG LEU A 10 0.873 4.493 1.439 1.00 0.48 C ATOM 140 CD1 LEU A 10 1.539 3.294 0.784 1.00 0.66 C ATOM 141 CD2 LEU A 10 0.788 4.326 2.942 1.00 0.80 C ATOM 0 H LEU A 10 2.449 7.948 0.303 1.00 0.42 H new ATOM 0 HA LEU A 10 1.864 5.532 -1.056 1.00 0.44 H new ATOM 0 HB2 LEU A 10 2.647 5.678 1.278 1.00 0.45 H new ATOM 0 HB3 LEU A 10 1.217 6.585 1.728 1.00 0.45 H new ATOM 0 HG LEU A 10 -0.145 4.550 1.054 1.00 0.48 H new ATOM 0 HD11 LEU A 10 1.009 2.384 1.067 1.00 0.66 H new ATOM 0 HD12 LEU A 10 1.510 3.409 -0.300 1.00 0.66 H new ATOM 0 HD13 LEU A 10 2.576 3.228 1.114 1.00 0.66 H new ATOM 0 HD21 LEU A 10 0.278 3.391 3.176 1.00 0.80 H new ATOM 0 HD22 LEU A 10 1.793 4.307 3.363 1.00 0.80 H new ATOM 0 HD23 LEU A 10 0.231 5.160 3.370 1.00 0.80 H new ATOM 153 N ARG A 11 -0.684 7.430 -0.072 1.00 0.40 N ATOM 154 CA ARG A 11 -2.132 7.705 -0.126 1.00 0.41 C ATOM 155 C ARG A 11 -2.662 7.701 -1.538 1.00 0.40 C ATOM 156 O ARG A 11 -3.679 7.070 -1.821 1.00 0.42 O ATOM 157 CB ARG A 11 -2.428 9.075 0.490 1.00 0.48 C ATOM 158 CG ARG A 11 -3.909 9.413 0.610 1.00 0.58 C ATOM 159 CD ARG A 11 -4.101 10.877 0.941 1.00 0.72 C ATOM 160 NE ARG A 11 -3.622 11.718 -0.161 1.00 1.24 N ATOM 161 CZ ARG A 11 -2.808 12.768 -0.044 1.00 1.74 C ATOM 162 NH1 ARG A 11 -2.375 13.168 1.153 1.00 2.01 N ATOM 163 NH2 ARG A 11 -2.428 13.420 -1.126 1.00 2.57 N ATOM 0 H ARG A 11 -0.178 8.096 0.512 1.00 0.40 H new ATOM 0 HA ARG A 11 -2.624 6.910 0.434 1.00 0.41 H new ATOM 0 HB2 ARG A 11 -1.978 9.117 1.482 1.00 0.48 H new ATOM 0 HB3 ARG A 11 -1.942 9.842 -0.113 1.00 0.48 H new ATOM 0 HG2 ARG A 11 -4.417 9.177 -0.325 1.00 0.58 H new ATOM 0 HG3 ARG A 11 -4.365 8.797 1.385 1.00 0.58 H new ATOM 0 HD2 ARG A 11 -5.156 11.079 1.129 1.00 0.72 H new ATOM 0 HD3 ARG A 11 -3.562 11.123 1.856 1.00 0.72 H new ATOM 0 HE ARG A 11 -3.940 11.479 -1.100 1.00 1.24 H new ATOM 0 HH11 ARG A 11 -2.666 12.669 1.994 1.00 2.01 H new ATOM 0 HH12 ARG A 11 -1.753 13.973 1.227 1.00 2.01 H new ATOM 0 HH21 ARG A 11 -2.757 13.120 -2.044 1.00 2.57 H new ATOM 0 HH22 ARG A 11 -1.806 14.224 -1.045 1.00 2.57 H new ATOM 177 N ARG A 12 -1.960 8.388 -2.418 1.00 0.43 N ATOM 178 CA ARG A 12 -2.374 8.523 -3.803 1.00 0.49 C ATOM 179 C ARG A 12 -2.550 7.161 -4.483 1.00 0.49 C ATOM 180 O ARG A 12 -3.493 6.962 -5.239 1.00 0.59 O ATOM 181 CB ARG A 12 -1.396 9.399 -4.583 1.00 0.64 C ATOM 182 CG ARG A 12 -0.027 8.795 -4.771 1.00 0.85 C ATOM 183 CD ARG A 12 0.914 9.729 -5.473 1.00 1.00 C ATOM 184 NE ARG A 12 1.248 10.888 -4.662 1.00 1.77 N ATOM 185 CZ ARG A 12 2.406 11.527 -4.730 1.00 2.43 C ATOM 186 NH1 ARG A 12 3.258 11.279 -5.732 1.00 2.51 N ATOM 187 NH2 ARG A 12 2.700 12.445 -3.836 1.00 3.48 N ATOM 0 H ARG A 12 -1.088 8.868 -2.195 1.00 0.43 H new ATOM 0 HA ARG A 12 -3.348 9.013 -3.802 1.00 0.49 H new ATOM 0 HB2 ARG A 12 -1.822 9.613 -5.563 1.00 0.64 H new ATOM 0 HB3 ARG A 12 -1.290 10.353 -4.066 1.00 0.64 H new ATOM 0 HG2 ARG A 12 0.387 8.528 -3.799 1.00 0.85 H new ATOM 0 HG3 ARG A 12 -0.115 7.872 -5.344 1.00 0.85 H new ATOM 0 HD2 ARG A 12 1.828 9.194 -5.732 1.00 1.00 H new ATOM 0 HD3 ARG A 12 0.463 10.061 -6.408 1.00 1.00 H new ATOM 0 HE ARG A 12 0.549 11.229 -4.002 1.00 1.77 H new ATOM 0 HH11 ARG A 12 3.017 10.595 -6.449 1.00 2.51 H new ATOM 0 HH12 ARG A 12 4.148 11.774 -5.779 1.00 2.51 H new ATOM 0 HH21 ARG A 12 2.037 12.664 -3.092 1.00 3.48 H new ATOM 0 HH22 ARG A 12 3.591 12.939 -3.886 1.00 3.48 H new ATOM 201 N ALA A 13 -1.661 6.220 -4.171 1.00 0.50 N ATOM 202 CA ALA A 13 -1.705 4.900 -4.754 1.00 0.59 C ATOM 203 C ALA A 13 -2.927 4.154 -4.267 1.00 0.55 C ATOM 204 O ALA A 13 -3.632 3.558 -5.067 1.00 0.65 O ATOM 205 CB ALA A 13 -0.428 4.130 -4.457 1.00 0.70 C ATOM 0 H ALA A 13 -0.897 6.360 -3.509 1.00 0.50 H new ATOM 0 HA ALA A 13 -1.778 5.000 -5.837 1.00 0.59 H new ATOM 0 HB1 ALA A 13 -0.487 3.139 -4.907 1.00 0.70 H new ATOM 0 HB2 ALA A 13 0.425 4.667 -4.872 1.00 0.70 H new ATOM 0 HB3 ALA A 13 -0.305 4.031 -3.378 1.00 0.70 H new ATOM 211 N LEU A 14 -3.201 4.269 -2.963 1.00 0.47 N ATOM 212 CA LEU A 14 -4.357 3.619 -2.337 1.00 0.48 C ATOM 213 C LEU A 14 -5.649 4.156 -2.940 1.00 0.53 C ATOM 214 O LEU A 14 -6.458 3.406 -3.487 1.00 0.70 O ATOM 215 CB LEU A 14 -4.396 3.884 -0.799 1.00 0.48 C ATOM 216 CG LEU A 14 -3.467 3.089 0.149 1.00 0.56 C ATOM 217 CD1 LEU A 14 -3.732 1.607 0.092 1.00 0.52 C ATOM 218 CD2 LEU A 14 -2.019 3.377 -0.097 1.00 0.92 C ATOM 0 H LEU A 14 -2.631 4.812 -2.315 1.00 0.47 H new ATOM 0 HA LEU A 14 -4.263 2.548 -2.517 1.00 0.48 H new ATOM 0 HB2 LEU A 14 -4.184 4.942 -0.647 1.00 0.48 H new ATOM 0 HB3 LEU A 14 -5.420 3.713 -0.467 1.00 0.48 H new ATOM 0 HG LEU A 14 -3.703 3.432 1.156 1.00 0.56 H new ATOM 0 HD11 LEU A 14 -3.056 1.090 0.774 1.00 0.52 H new ATOM 0 HD12 LEU A 14 -4.763 1.410 0.385 1.00 0.52 H new ATOM 0 HD13 LEU A 14 -3.568 1.247 -0.924 1.00 0.52 H new ATOM 0 HD21 LEU A 14 -1.410 2.794 0.594 1.00 0.92 H new ATOM 0 HD22 LEU A 14 -1.763 3.108 -1.122 1.00 0.92 H new ATOM 0 HD23 LEU A 14 -1.828 4.439 0.058 1.00 0.92 H new ATOM 230 N VAL A 15 -5.799 5.473 -2.888 1.00 0.49 N ATOM 231 CA VAL A 15 -7.012 6.153 -3.340 1.00 0.60 C ATOM 232 C VAL A 15 -7.358 5.804 -4.796 1.00 0.66 C ATOM 233 O VAL A 15 -8.520 5.548 -5.127 1.00 0.87 O ATOM 234 CB VAL A 15 -6.879 7.696 -3.153 1.00 0.64 C ATOM 235 CG1 VAL A 15 -8.085 8.420 -3.698 1.00 0.88 C ATOM 236 CG2 VAL A 15 -6.705 8.036 -1.682 1.00 0.84 C ATOM 0 H VAL A 15 -5.082 6.104 -2.530 1.00 0.49 H new ATOM 0 HA VAL A 15 -7.836 5.798 -2.721 1.00 0.60 H new ATOM 0 HB VAL A 15 -6.000 8.022 -3.709 1.00 0.64 H new ATOM 0 HG11 VAL A 15 -7.962 9.493 -3.552 1.00 0.88 H new ATOM 0 HG12 VAL A 15 -8.187 8.207 -4.762 1.00 0.88 H new ATOM 0 HG13 VAL A 15 -8.979 8.083 -3.174 1.00 0.88 H new ATOM 0 HG21 VAL A 15 -6.613 9.116 -1.567 1.00 0.84 H new ATOM 0 HG22 VAL A 15 -7.571 7.683 -1.122 1.00 0.84 H new ATOM 0 HG23 VAL A 15 -5.805 7.553 -1.301 1.00 0.84 H new ATOM 246 N GLU A 16 -6.351 5.745 -5.632 1.00 0.64 N ATOM 247 CA GLU A 16 -6.546 5.470 -7.036 1.00 0.77 C ATOM 248 C GLU A 16 -6.893 4.005 -7.333 1.00 0.70 C ATOM 249 O GLU A 16 -7.686 3.725 -8.257 1.00 0.81 O ATOM 250 CB GLU A 16 -5.358 5.958 -7.840 1.00 0.95 C ATOM 251 CG GLU A 16 -5.246 7.468 -7.835 1.00 1.63 C ATOM 252 CD GLU A 16 -4.101 7.973 -8.643 1.00 1.66 C ATOM 253 OE1 GLU A 16 -2.970 7.998 -8.132 1.00 1.92 O ATOM 254 OE2 GLU A 16 -4.316 8.380 -9.794 1.00 2.10 O ATOM 0 H GLU A 16 -5.378 5.885 -5.362 1.00 0.64 H new ATOM 0 HA GLU A 16 -7.426 6.031 -7.351 1.00 0.77 H new ATOM 0 HB2 GLU A 16 -4.444 5.526 -7.433 1.00 0.95 H new ATOM 0 HB3 GLU A 16 -5.447 5.605 -8.867 1.00 0.95 H new ATOM 0 HG2 GLU A 16 -6.171 7.896 -8.220 1.00 1.63 H new ATOM 0 HG3 GLU A 16 -5.138 7.815 -6.807 1.00 1.63 H new ATOM 261 N SER A 17 -6.344 3.078 -6.569 1.00 0.58 N ATOM 262 CA SER A 17 -6.656 1.673 -6.775 1.00 0.61 C ATOM 263 C SER A 17 -8.006 1.313 -6.153 1.00 0.69 C ATOM 264 O SER A 17 -8.692 0.388 -6.610 1.00 0.82 O ATOM 265 CB SER A 17 -5.518 0.791 -6.255 1.00 0.57 C ATOM 266 OG SER A 17 -5.136 1.180 -4.957 1.00 1.00 O ATOM 0 H SER A 17 -5.689 3.267 -5.810 1.00 0.58 H new ATOM 0 HA SER A 17 -6.747 1.486 -7.845 1.00 0.61 H new ATOM 0 HB2 SER A 17 -5.834 -0.252 -6.248 1.00 0.57 H new ATOM 0 HB3 SER A 17 -4.662 0.860 -6.927 1.00 0.57 H new ATOM 0 HG SER A 17 -5.777 0.825 -4.307 1.00 1.00 H new ATOM 272 N ALA A 18 -8.380 2.062 -5.120 1.00 0.78 N ATOM 273 CA ALA A 18 -9.659 1.890 -4.466 1.00 0.97 C ATOM 274 C ALA A 18 -10.767 2.483 -5.330 1.00 1.13 C ATOM 275 O ALA A 18 -11.736 1.801 -5.667 1.00 1.49 O ATOM 276 CB ALA A 18 -9.639 2.531 -3.090 1.00 1.11 C ATOM 0 H ALA A 18 -7.802 2.801 -4.719 1.00 0.78 H new ATOM 0 HA ALA A 18 -9.854 0.825 -4.338 1.00 0.97 H new ATOM 0 HB1 ALA A 18 -10.608 2.393 -2.610 1.00 1.11 H new ATOM 0 HB2 ALA A 18 -8.864 2.064 -2.482 1.00 1.11 H new ATOM 0 HB3 ALA A 18 -9.431 3.596 -3.188 1.00 1.11 H new ATOM 282 N GLY A 19 -10.612 3.743 -5.706 1.00 1.13 N ATOM 283 CA GLY A 19 -11.572 4.365 -6.582 1.00 1.48 C ATOM 284 C GLY A 19 -11.929 5.776 -6.173 1.00 1.60 C ATOM 285 O GLY A 19 -12.063 6.665 -7.037 1.00 2.02 O ATOM 0 H GLY A 19 -9.838 4.342 -5.419 1.00 1.13 H new ATOM 0 HA2 GLY A 19 -11.173 4.378 -7.596 1.00 1.48 H new ATOM 0 HA3 GLY A 19 -12.479 3.760 -6.604 1.00 1.48 H new ATOM 289 N GLU A 20 -12.071 5.988 -4.859 1.00 2.22 N ATOM 290 CA GLU A 20 -12.487 7.269 -4.282 1.00 3.33 C ATOM 291 C GLU A 20 -13.926 7.546 -4.771 1.00 3.66 C ATOM 292 O GLU A 20 -14.315 8.670 -5.031 1.00 4.35 O ATOM 293 CB GLU A 20 -11.484 8.393 -4.689 1.00 4.13 C ATOM 294 CG GLU A 20 -11.700 9.762 -4.040 1.00 5.10 C ATOM 295 CD GLU A 20 -10.749 10.803 -4.584 1.00 5.65 C ATOM 296 OE1 GLU A 20 -10.888 11.226 -5.766 1.00 5.97 O ATOM 297 OE2 GLU A 20 -9.821 11.216 -3.844 1.00 6.03 O ATOM 0 H GLU A 20 -11.898 5.266 -4.160 1.00 2.22 H new ATOM 0 HA GLU A 20 -12.482 7.241 -3.192 1.00 3.33 H new ATOM 0 HB2 GLU A 20 -10.476 8.056 -4.448 1.00 4.13 H new ATOM 0 HB3 GLU A 20 -11.529 8.516 -5.771 1.00 4.13 H new ATOM 0 HG2 GLU A 20 -12.727 10.085 -4.209 1.00 5.10 H new ATOM 0 HG3 GLU A 20 -11.566 9.677 -2.962 1.00 5.10 H new ATOM 304 N THR A 21 -14.723 6.487 -4.827 1.00 3.56 N ATOM 305 CA THR A 21 -16.070 6.530 -5.370 1.00 4.12 C ATOM 306 C THR A 21 -17.138 6.741 -4.250 1.00 3.91 C ATOM 307 O THR A 21 -18.347 6.725 -4.500 1.00 4.42 O ATOM 308 CB THR A 21 -16.344 5.216 -6.171 1.00 4.95 C ATOM 309 OG1 THR A 21 -15.237 4.972 -7.071 1.00 5.36 O ATOM 310 CG2 THR A 21 -17.620 5.307 -6.993 1.00 5.71 C ATOM 0 H THR A 21 -14.447 5.564 -4.492 1.00 3.56 H new ATOM 0 HA THR A 21 -16.149 7.384 -6.042 1.00 4.12 H new ATOM 0 HB THR A 21 -16.456 4.405 -5.451 1.00 4.95 H new ATOM 0 HG1 THR A 21 -15.401 4.148 -7.576 1.00 5.36 H new ATOM 0 HG21 THR A 21 -17.772 4.373 -7.534 1.00 5.71 H new ATOM 0 HG22 THR A 21 -18.467 5.485 -6.331 1.00 5.71 H new ATOM 0 HG23 THR A 21 -17.537 6.128 -7.705 1.00 5.71 H new ATOM 318 N ASP A 22 -16.652 7.046 -3.048 1.00 3.55 N ATOM 319 CA ASP A 22 -17.494 7.282 -1.845 1.00 3.80 C ATOM 320 C ASP A 22 -18.235 6.018 -1.394 1.00 3.75 C ATOM 321 O ASP A 22 -19.145 5.513 -2.072 1.00 4.22 O ATOM 322 CB ASP A 22 -18.510 8.452 -2.008 1.00 4.39 C ATOM 323 CG ASP A 22 -17.877 9.813 -2.206 1.00 4.93 C ATOM 324 OD1 ASP A 22 -17.437 10.438 -1.212 1.00 5.23 O ATOM 325 OD2 ASP A 22 -17.823 10.295 -3.354 1.00 5.42 O ATOM 0 H ASP A 22 -15.653 7.141 -2.865 1.00 3.55 H new ATOM 0 HA ASP A 22 -16.783 7.572 -1.071 1.00 3.80 H new ATOM 0 HB2 ASP A 22 -19.156 8.239 -2.860 1.00 4.39 H new ATOM 0 HB3 ASP A 22 -19.148 8.488 -1.125 1.00 4.39 H new ATOM 330 N GLY A 23 -17.842 5.512 -0.268 1.00 3.52 N ATOM 331 CA GLY A 23 -18.493 4.362 0.303 1.00 3.84 C ATOM 332 C GLY A 23 -17.510 3.358 0.826 1.00 3.68 C ATOM 333 O GLY A 23 -17.045 3.459 1.967 1.00 3.96 O ATOM 0 H GLY A 23 -17.066 5.877 0.284 1.00 3.52 H new ATOM 0 HA2 GLY A 23 -19.149 4.682 1.113 1.00 3.84 H new ATOM 0 HA3 GLY A 23 -19.124 3.892 -0.451 1.00 3.84 H new ATOM 337 N THR A 24 -17.158 2.424 -0.009 1.00 3.64 N ATOM 338 CA THR A 24 -16.247 1.363 0.339 1.00 3.82 C ATOM 339 C THR A 24 -14.860 1.794 -0.138 1.00 3.09 C ATOM 340 O THR A 24 -14.360 1.329 -1.176 1.00 3.70 O ATOM 341 CB THR A 24 -16.665 0.058 -0.391 1.00 5.01 C ATOM 342 OG1 THR A 24 -18.089 -0.175 -0.221 1.00 5.50 O ATOM 343 CG2 THR A 24 -15.902 -1.140 0.147 1.00 5.84 C ATOM 0 H THR A 24 -17.500 2.374 -0.969 1.00 3.64 H new ATOM 0 HA THR A 24 -16.253 1.177 1.413 1.00 3.82 H new ATOM 0 HB THR A 24 -16.431 0.180 -1.449 1.00 5.01 H new ATOM 0 HG1 THR A 24 -18.343 -0.999 -0.686 1.00 5.50 H new ATOM 0 HG21 THR A 24 -16.216 -2.039 -0.383 1.00 5.84 H new ATOM 0 HG22 THR A 24 -14.833 -0.986 -0.000 1.00 5.84 H new ATOM 0 HG23 THR A 24 -16.109 -1.255 1.211 1.00 5.84 H new ATOM 351 N ASP A 25 -14.276 2.742 0.567 1.00 2.19 N ATOM 352 CA ASP A 25 -13.050 3.337 0.105 1.00 1.95 C ATOM 353 C ASP A 25 -12.151 3.716 1.285 1.00 1.67 C ATOM 354 O ASP A 25 -12.467 3.414 2.443 1.00 2.10 O ATOM 355 CB ASP A 25 -13.392 4.569 -0.746 1.00 2.07 C ATOM 356 CG ASP A 25 -12.267 4.988 -1.638 1.00 2.73 C ATOM 357 OD1 ASP A 25 -12.164 4.458 -2.737 1.00 3.15 O ATOM 358 OD2 ASP A 25 -11.479 5.856 -1.243 1.00 3.29 O ATOM 0 H ASP A 25 -14.629 3.110 1.450 1.00 2.19 H new ATOM 0 HA ASP A 25 -12.499 2.619 -0.502 1.00 1.95 H new ATOM 0 HB2 ASP A 25 -14.270 4.352 -1.354 1.00 2.07 H new ATOM 0 HB3 ASP A 25 -13.656 5.397 -0.088 1.00 2.07 H new ATOM 363 N LEU A 26 -11.062 4.383 0.994 1.00 1.31 N ATOM 364 CA LEU A 26 -10.072 4.744 1.970 1.00 1.13 C ATOM 365 C LEU A 26 -9.598 6.193 1.838 1.00 1.22 C ATOM 366 O LEU A 26 -8.782 6.654 2.635 1.00 1.82 O ATOM 367 CB LEU A 26 -8.902 3.772 1.880 1.00 1.09 C ATOM 368 CG LEU A 26 -8.356 3.412 0.492 1.00 0.75 C ATOM 369 CD1 LEU A 26 -7.800 4.612 -0.238 1.00 1.61 C ATOM 370 CD2 LEU A 26 -7.295 2.373 0.645 1.00 1.49 C ATOM 0 H LEU A 26 -10.837 4.696 0.050 1.00 1.31 H new ATOM 0 HA LEU A 26 -10.535 4.675 2.954 1.00 1.13 H new ATOM 0 HB2 LEU A 26 -8.080 4.188 2.462 1.00 1.09 H new ATOM 0 HB3 LEU A 26 -9.202 2.845 2.369 1.00 1.09 H new ATOM 0 HG LEU A 26 -9.183 3.031 -0.107 1.00 0.75 H new ATOM 0 HD11 LEU A 26 -7.427 4.303 -1.214 1.00 1.61 H new ATOM 0 HD12 LEU A 26 -8.587 5.355 -0.369 1.00 1.61 H new ATOM 0 HD13 LEU A 26 -6.985 5.045 0.342 1.00 1.61 H new ATOM 0 HD21 LEU A 26 -6.900 2.109 -0.336 1.00 1.49 H new ATOM 0 HD22 LEU A 26 -6.490 2.764 1.268 1.00 1.49 H new ATOM 0 HD23 LEU A 26 -7.719 1.486 1.115 1.00 1.49 H new ATOM 382 N SER A 27 -10.066 6.873 0.807 1.00 1.09 N ATOM 383 CA SER A 27 -9.720 8.262 0.559 1.00 1.16 C ATOM 384 C SER A 27 -10.019 9.124 1.771 1.00 1.19 C ATOM 385 O SER A 27 -11.116 9.052 2.353 1.00 1.88 O ATOM 386 CB SER A 27 -10.420 8.774 -0.705 1.00 1.49 C ATOM 387 OG SER A 27 -11.795 8.395 -0.725 1.00 1.72 O ATOM 0 H SER A 27 -10.700 6.476 0.114 1.00 1.09 H new ATOM 0 HA SER A 27 -8.646 8.327 0.384 1.00 1.16 H new ATOM 0 HB2 SER A 27 -10.339 9.860 -0.754 1.00 1.49 H new ATOM 0 HB3 SER A 27 -9.918 8.377 -1.587 1.00 1.49 H new ATOM 0 HG SER A 27 -11.891 7.535 -1.185 1.00 1.72 H new ATOM 393 N GLY A 28 -9.057 9.900 2.155 1.00 0.90 N ATOM 394 CA GLY A 28 -9.160 10.654 3.359 1.00 1.11 C ATOM 395 C GLY A 28 -8.227 10.093 4.392 1.00 0.86 C ATOM 396 O GLY A 28 -7.048 10.436 4.408 1.00 1.32 O ATOM 0 H GLY A 28 -8.183 10.028 1.645 1.00 0.90 H new ATOM 0 HA2 GLY A 28 -8.918 11.699 3.166 1.00 1.11 H new ATOM 0 HA3 GLY A 28 -10.185 10.627 3.729 1.00 1.11 H new ATOM 400 N ASP A 29 -8.722 9.203 5.222 1.00 0.68 N ATOM 401 CA ASP A 29 -7.905 8.571 6.253 1.00 0.75 C ATOM 402 C ASP A 29 -8.057 7.063 6.169 1.00 0.61 C ATOM 403 O ASP A 29 -9.175 6.543 6.035 1.00 0.71 O ATOM 404 CB ASP A 29 -8.221 9.105 7.669 1.00 1.18 C ATOM 405 CG ASP A 29 -7.808 10.563 7.865 1.00 1.63 C ATOM 406 OD1 ASP A 29 -6.610 10.838 8.163 1.00 2.14 O ATOM 407 OD2 ASP A 29 -8.665 11.463 7.724 1.00 2.17 O ATOM 0 H ASP A 29 -9.694 8.893 5.209 1.00 0.68 H new ATOM 0 HA ASP A 29 -6.863 8.830 6.067 1.00 0.75 H new ATOM 0 HB2 ASP A 29 -9.290 9.008 7.857 1.00 1.18 H new ATOM 0 HB3 ASP A 29 -7.710 8.486 8.407 1.00 1.18 H new ATOM 412 N PHE A 30 -6.946 6.358 6.246 1.00 0.48 N ATOM 413 CA PHE A 30 -6.929 4.918 5.978 1.00 0.41 C ATOM 414 C PHE A 30 -5.727 4.221 6.648 1.00 0.34 C ATOM 415 O PHE A 30 -5.805 3.058 7.000 1.00 0.34 O ATOM 416 CB PHE A 30 -6.829 4.711 4.435 1.00 0.47 C ATOM 417 CG PHE A 30 -5.539 5.249 3.831 1.00 0.39 C ATOM 418 CD1 PHE A 30 -5.387 6.605 3.587 1.00 0.61 C ATOM 419 CD2 PHE A 30 -4.475 4.407 3.560 1.00 0.44 C ATOM 420 CE1 PHE A 30 -4.209 7.100 3.085 1.00 0.71 C ATOM 421 CE2 PHE A 30 -3.288 4.903 3.062 1.00 0.52 C ATOM 422 CZ PHE A 30 -3.155 6.251 2.824 1.00 0.60 C ATOM 0 H PHE A 30 -6.038 6.752 6.492 1.00 0.48 H new ATOM 0 HA PHE A 30 -7.841 4.481 6.386 1.00 0.41 H new ATOM 0 HB2 PHE A 30 -6.908 3.647 4.214 1.00 0.47 H new ATOM 0 HB3 PHE A 30 -7.677 5.200 3.955 1.00 0.47 H new ATOM 0 HD1 PHE A 30 -6.204 7.280 3.794 1.00 0.61 H new ATOM 0 HD2 PHE A 30 -4.575 3.347 3.741 1.00 0.44 H new ATOM 0 HE1 PHE A 30 -4.108 8.158 2.894 1.00 0.71 H new ATOM 0 HE2 PHE A 30 -2.465 4.234 2.859 1.00 0.52 H new ATOM 0 HZ PHE A 30 -2.227 6.643 2.434 1.00 0.60 H new ATOM 432 N LEU A 31 -4.647 4.975 6.832 1.00 0.36 N ATOM 433 CA LEU A 31 -3.328 4.485 7.249 1.00 0.36 C ATOM 434 C LEU A 31 -3.335 3.534 8.466 1.00 0.35 C ATOM 435 O LEU A 31 -2.602 2.535 8.479 1.00 0.37 O ATOM 436 CB LEU A 31 -2.408 5.683 7.489 1.00 0.44 C ATOM 437 CG LEU A 31 -0.940 5.386 7.740 1.00 0.51 C ATOM 438 CD1 LEU A 31 -0.285 4.835 6.483 1.00 0.52 C ATOM 439 CD2 LEU A 31 -0.224 6.627 8.218 1.00 0.64 C ATOM 0 H LEU A 31 -4.663 5.985 6.690 1.00 0.36 H new ATOM 0 HA LEU A 31 -2.955 3.866 6.433 1.00 0.36 H new ATOM 0 HB2 LEU A 31 -2.477 6.342 6.623 1.00 0.44 H new ATOM 0 HB3 LEU A 31 -2.792 6.239 8.344 1.00 0.44 H new ATOM 0 HG LEU A 31 -0.868 4.629 8.521 1.00 0.51 H new ATOM 0 HD11 LEU A 31 0.767 4.628 6.682 1.00 0.52 H new ATOM 0 HD12 LEU A 31 -0.786 3.914 6.185 1.00 0.52 H new ATOM 0 HD13 LEU A 31 -0.365 5.568 5.680 1.00 0.52 H new ATOM 0 HD21 LEU A 31 0.827 6.396 8.393 1.00 0.64 H new ATOM 0 HD22 LEU A 31 -0.303 7.407 7.461 1.00 0.64 H new ATOM 0 HD23 LEU A 31 -0.678 6.975 9.146 1.00 0.64 H new ATOM 451 N ASP A 32 -4.155 3.831 9.457 1.00 0.38 N ATOM 452 CA ASP A 32 -4.192 3.037 10.696 1.00 0.45 C ATOM 453 C ASP A 32 -5.375 2.073 10.719 1.00 0.41 C ATOM 454 O ASP A 32 -5.569 1.328 11.687 1.00 0.47 O ATOM 455 CB ASP A 32 -4.282 3.954 11.913 1.00 0.64 C ATOM 456 CG ASP A 32 -5.614 4.664 12.015 1.00 1.55 C ATOM 457 OD1 ASP A 32 -5.879 5.584 11.198 1.00 2.06 O ATOM 458 OD2 ASP A 32 -6.407 4.329 12.916 1.00 2.29 O ATOM 0 H ASP A 32 -4.809 4.614 9.439 1.00 0.38 H new ATOM 0 HA ASP A 32 -3.270 2.457 10.729 1.00 0.45 H new ATOM 0 HB2 ASP A 32 -4.118 3.368 12.817 1.00 0.64 H new ATOM 0 HB3 ASP A 32 -3.484 4.694 11.864 1.00 0.64 H new ATOM 463 N LEU A 33 -6.163 2.089 9.684 1.00 0.41 N ATOM 464 CA LEU A 33 -7.321 1.222 9.599 1.00 0.45 C ATOM 465 C LEU A 33 -6.887 -0.092 8.991 1.00 0.44 C ATOM 466 O LEU A 33 -5.898 -0.129 8.281 1.00 0.56 O ATOM 467 CB LEU A 33 -8.455 1.852 8.747 1.00 0.51 C ATOM 468 CG LEU A 33 -9.197 3.102 9.306 1.00 0.85 C ATOM 469 CD1 LEU A 33 -8.296 4.320 9.419 1.00 1.65 C ATOM 470 CD2 LEU A 33 -10.397 3.428 8.441 1.00 1.61 C ATOM 0 H LEU A 33 -6.030 2.696 8.875 1.00 0.41 H new ATOM 0 HA LEU A 33 -7.720 1.070 10.602 1.00 0.45 H new ATOM 0 HB2 LEU A 33 -8.032 2.123 7.780 1.00 0.51 H new ATOM 0 HB3 LEU A 33 -9.201 1.078 8.563 1.00 0.51 H new ATOM 0 HG LEU A 33 -9.524 2.849 10.315 1.00 0.85 H new ATOM 0 HD11 LEU A 33 -8.867 5.160 9.814 1.00 1.65 H new ATOM 0 HD12 LEU A 33 -7.466 4.098 10.090 1.00 1.65 H new ATOM 0 HD13 LEU A 33 -7.907 4.577 8.434 1.00 1.65 H new ATOM 0 HD21 LEU A 33 -10.907 4.304 8.842 1.00 1.61 H new ATOM 0 HD22 LEU A 33 -10.066 3.635 7.423 1.00 1.61 H new ATOM 0 HD23 LEU A 33 -11.082 2.580 8.434 1.00 1.61 H new ATOM 482 N ARG A 34 -7.578 -1.164 9.277 1.00 0.45 N ATOM 483 CA ARG A 34 -7.227 -2.415 8.662 1.00 0.50 C ATOM 484 C ARG A 34 -7.816 -2.335 7.273 1.00 0.45 C ATOM 485 O ARG A 34 -8.808 -1.628 7.077 1.00 0.54 O ATOM 486 CB ARG A 34 -7.808 -3.622 9.471 1.00 0.71 C ATOM 487 CG ARG A 34 -7.055 -4.979 9.315 1.00 1.08 C ATOM 488 CD ARG A 34 -7.178 -5.633 7.928 1.00 1.18 C ATOM 489 NE ARG A 34 -6.256 -6.777 7.765 1.00 1.90 N ATOM 490 CZ ARG A 34 -6.002 -7.440 6.605 1.00 2.49 C ATOM 491 NH1 ARG A 34 -6.849 -7.359 5.575 1.00 2.61 N ATOM 492 NH2 ARG A 34 -4.986 -8.291 6.543 1.00 3.35 N ATOM 0 H ARG A 34 -8.371 -1.197 9.918 1.00 0.45 H new ATOM 0 HA ARG A 34 -6.150 -2.578 8.635 1.00 0.50 H new ATOM 0 HB2 ARG A 34 -7.817 -3.354 10.528 1.00 0.71 H new ATOM 0 HB3 ARG A 34 -8.845 -3.769 9.170 1.00 0.71 H new ATOM 0 HG2 ARG A 34 -5.999 -4.819 9.533 1.00 1.08 H new ATOM 0 HG3 ARG A 34 -7.433 -5.675 10.064 1.00 1.08 H new ATOM 0 HD2 ARG A 34 -8.203 -5.971 7.777 1.00 1.18 H new ATOM 0 HD3 ARG A 34 -6.971 -4.890 7.158 1.00 1.18 H new ATOM 0 HE ARG A 34 -5.765 -7.099 8.599 1.00 1.90 H new ATOM 0 HH11 ARG A 34 -7.696 -6.796 5.654 1.00 2.61 H new ATOM 0 HH12 ARG A 34 -6.649 -7.860 4.710 1.00 2.61 H new ATOM 0 HH21 ARG A 34 -4.399 -8.446 7.363 1.00 3.35 H new ATOM 0 HH22 ARG A 34 -4.791 -8.791 5.675 1.00 3.35 H new ATOM 506 N PHE A 35 -7.204 -2.984 6.313 1.00 0.40 N ATOM 507 CA PHE A 35 -7.703 -2.999 4.931 1.00 0.40 C ATOM 508 C PHE A 35 -9.229 -3.313 4.830 1.00 0.46 C ATOM 509 O PHE A 35 -9.890 -2.886 3.889 1.00 0.49 O ATOM 510 CB PHE A 35 -6.870 -3.941 4.063 1.00 0.39 C ATOM 511 CG PHE A 35 -5.436 -3.499 3.916 1.00 0.35 C ATOM 512 CD1 PHE A 35 -5.088 -2.517 3.022 1.00 0.42 C ATOM 513 CD2 PHE A 35 -4.439 -4.077 4.679 1.00 0.35 C ATOM 514 CE1 PHE A 35 -3.775 -2.116 2.886 1.00 0.49 C ATOM 515 CE2 PHE A 35 -3.125 -3.681 4.552 1.00 0.41 C ATOM 516 CZ PHE A 35 -2.802 -2.672 3.639 1.00 0.48 C ATOM 0 H PHE A 35 -6.347 -3.520 6.452 1.00 0.40 H new ATOM 0 HA PHE A 35 -7.587 -1.986 4.545 1.00 0.40 H new ATOM 0 HB2 PHE A 35 -6.893 -4.941 4.497 1.00 0.39 H new ATOM 0 HB3 PHE A 35 -7.325 -4.012 3.075 1.00 0.39 H new ATOM 0 HD1 PHE A 35 -5.852 -2.052 2.417 1.00 0.42 H new ATOM 0 HD2 PHE A 35 -4.694 -4.852 5.387 1.00 0.35 H new ATOM 0 HE1 PHE A 35 -3.523 -1.349 2.169 1.00 0.49 H new ATOM 0 HE2 PHE A 35 -2.354 -4.144 5.150 1.00 0.41 H new ATOM 0 HZ PHE A 35 -1.780 -2.339 3.537 1.00 0.48 H new ATOM 526 N GLU A 36 -9.762 -4.033 5.826 1.00 0.58 N ATOM 527 CA GLU A 36 -11.197 -4.339 5.938 1.00 0.74 C ATOM 528 C GLU A 36 -12.023 -3.051 5.936 1.00 0.75 C ATOM 529 O GLU A 36 -13.054 -2.955 5.269 1.00 0.84 O ATOM 530 CB GLU A 36 -11.498 -5.048 7.260 1.00 0.92 C ATOM 531 CG GLU A 36 -10.589 -6.200 7.599 1.00 1.14 C ATOM 532 CD GLU A 36 -10.504 -7.225 6.518 1.00 1.56 C ATOM 533 OE1 GLU A 36 -11.419 -8.059 6.388 1.00 1.93 O ATOM 534 OE2 GLU A 36 -9.496 -7.237 5.801 1.00 2.26 O ATOM 0 H GLU A 36 -9.204 -4.424 6.585 1.00 0.58 H new ATOM 0 HA GLU A 36 -11.455 -4.972 5.089 1.00 0.74 H new ATOM 0 HB2 GLU A 36 -11.444 -4.316 8.066 1.00 0.92 H new ATOM 0 HB3 GLU A 36 -12.524 -5.414 7.231 1.00 0.92 H new ATOM 0 HG2 GLU A 36 -9.590 -5.816 7.805 1.00 1.14 H new ATOM 0 HG3 GLU A 36 -10.943 -6.676 8.514 1.00 1.14 H new ATOM 541 N ASP A 37 -11.505 -2.043 6.637 1.00 0.70 N ATOM 542 CA ASP A 37 -12.221 -0.787 6.877 1.00 0.77 C ATOM 543 C ASP A 37 -12.092 0.111 5.691 1.00 0.71 C ATOM 544 O ASP A 37 -12.894 1.016 5.486 1.00 0.80 O ATOM 545 CB ASP A 37 -11.610 -0.024 8.067 1.00 0.85 C ATOM 546 CG ASP A 37 -11.610 -0.753 9.382 1.00 1.48 C ATOM 547 OD1 ASP A 37 -12.616 -0.688 10.109 1.00 1.64 O ATOM 548 OD2 ASP A 37 -10.581 -1.361 9.746 1.00 2.27 O ATOM 0 H ASP A 37 -10.575 -2.073 7.056 1.00 0.70 H new ATOM 0 HA ASP A 37 -13.262 -1.044 7.075 1.00 0.77 H new ATOM 0 HB2 ASP A 37 -10.581 0.236 7.818 1.00 0.85 H new ATOM 0 HB3 ASP A 37 -12.154 0.912 8.192 1.00 0.85 H new ATOM 553 N ILE A 38 -11.086 -0.134 4.901 1.00 0.62 N ATOM 554 CA ILE A 38 -10.807 0.713 3.778 1.00 0.65 C ATOM 555 C ILE A 38 -11.235 0.072 2.470 1.00 0.69 C ATOM 556 O ILE A 38 -10.788 0.456 1.392 1.00 0.75 O ATOM 557 CB ILE A 38 -9.328 1.152 3.749 1.00 0.61 C ATOM 558 CG1 ILE A 38 -8.385 -0.040 3.567 1.00 0.53 C ATOM 559 CG2 ILE A 38 -8.998 1.902 5.037 1.00 0.67 C ATOM 560 CD1 ILE A 38 -6.924 0.339 3.532 1.00 0.56 C ATOM 0 H ILE A 38 -10.443 -0.917 5.015 1.00 0.62 H new ATOM 0 HA ILE A 38 -11.405 1.616 3.899 1.00 0.65 H new ATOM 0 HB ILE A 38 -9.183 1.811 2.893 1.00 0.61 H new ATOM 0 HG12 ILE A 38 -8.548 -0.748 4.380 1.00 0.53 H new ATOM 0 HG13 ILE A 38 -8.640 -0.555 2.641 1.00 0.53 H new ATOM 0 HG21 ILE A 38 -7.954 2.213 5.019 1.00 0.67 H new ATOM 0 HG22 ILE A 38 -9.637 2.781 5.120 1.00 0.67 H new ATOM 0 HG23 ILE A 38 -9.167 1.248 5.892 1.00 0.67 H new ATOM 0 HD11 ILE A 38 -6.319 -0.558 3.401 1.00 0.56 H new ATOM 0 HD12 ILE A 38 -6.745 1.022 2.702 1.00 0.56 H new ATOM 0 HD13 ILE A 38 -6.652 0.826 4.468 1.00 0.56 H new ATOM 572 N GLY A 39 -12.164 -0.872 2.594 1.00 0.72 N ATOM 573 CA GLY A 39 -12.753 -1.547 1.461 1.00 0.81 C ATOM 574 C GLY A 39 -11.762 -2.289 0.600 1.00 0.67 C ATOM 575 O GLY A 39 -11.905 -2.322 -0.623 1.00 0.72 O ATOM 0 H GLY A 39 -12.526 -1.186 3.494 1.00 0.72 H new ATOM 0 HA2 GLY A 39 -13.503 -2.251 1.821 1.00 0.81 H new ATOM 0 HA3 GLY A 39 -13.274 -0.813 0.846 1.00 0.81 H new ATOM 579 N TYR A 40 -10.747 -2.852 1.213 1.00 0.57 N ATOM 580 CA TYR A 40 -9.746 -3.608 0.501 1.00 0.54 C ATOM 581 C TYR A 40 -9.906 -5.089 0.694 1.00 0.64 C ATOM 582 O TYR A 40 -9.785 -5.596 1.813 1.00 0.79 O ATOM 583 CB TYR A 40 -8.338 -3.168 0.881 1.00 0.55 C ATOM 584 CG TYR A 40 -7.771 -2.081 0.014 1.00 0.55 C ATOM 585 CD1 TYR A 40 -8.570 -1.323 -0.829 1.00 0.71 C ATOM 586 CD2 TYR A 40 -6.420 -1.851 0.005 1.00 0.68 C ATOM 587 CE1 TYR A 40 -8.021 -0.363 -1.643 1.00 0.87 C ATOM 588 CE2 TYR A 40 -5.866 -0.905 -0.804 1.00 0.82 C ATOM 589 CZ TYR A 40 -6.665 -0.163 -1.624 1.00 0.89 C ATOM 590 OH TYR A 40 -6.101 0.764 -2.435 1.00 1.12 O ATOM 0 H TYR A 40 -10.593 -2.798 2.220 1.00 0.57 H new ATOM 0 HA TYR A 40 -9.896 -3.398 -0.558 1.00 0.54 H new ATOM 0 HB2 TYR A 40 -8.345 -2.824 1.915 1.00 0.55 H new ATOM 0 HB3 TYR A 40 -7.676 -4.033 0.837 1.00 0.55 H new ATOM 0 HD1 TYR A 40 -9.637 -1.490 -0.845 1.00 0.71 H new ATOM 0 HD2 TYR A 40 -5.781 -2.432 0.653 1.00 0.68 H new ATOM 0 HE1 TYR A 40 -8.651 0.228 -2.291 1.00 0.87 H new ATOM 0 HE2 TYR A 40 -4.798 -0.743 -0.796 1.00 0.82 H new ATOM 0 HH TYR A 40 -5.146 0.571 -2.537 1.00 1.12 H new ATOM 600 N ASP A 41 -10.231 -5.774 -0.380 1.00 0.68 N ATOM 601 CA ASP A 41 -10.333 -7.226 -0.360 1.00 0.90 C ATOM 602 C ASP A 41 -9.042 -7.896 -0.749 1.00 1.04 C ATOM 603 O ASP A 41 -8.570 -8.789 -0.028 1.00 1.93 O ATOM 604 CB ASP A 41 -11.484 -7.758 -1.214 1.00 1.00 C ATOM 605 CG ASP A 41 -12.832 -7.482 -0.614 1.00 1.48 C ATOM 606 OD1 ASP A 41 -13.069 -7.880 0.549 1.00 2.20 O ATOM 607 OD2 ASP A 41 -13.707 -6.909 -1.303 1.00 2.00 O ATOM 0 H ASP A 41 -10.431 -5.350 -1.286 1.00 0.68 H new ATOM 0 HA ASP A 41 -10.551 -7.481 0.677 1.00 0.90 H new ATOM 0 HB2 ASP A 41 -11.434 -7.307 -2.205 1.00 1.00 H new ATOM 0 HB3 ASP A 41 -11.364 -8.833 -1.347 1.00 1.00 H new ATOM 612 N SER A 42 -8.421 -7.429 -1.848 1.00 0.72 N ATOM 613 CA SER A 42 -7.213 -8.074 -2.368 1.00 0.68 C ATOM 614 C SER A 42 -6.667 -7.368 -3.631 1.00 0.54 C ATOM 615 O SER A 42 -5.565 -6.817 -3.622 1.00 0.51 O ATOM 616 CB SER A 42 -7.572 -9.512 -2.741 1.00 0.82 C ATOM 617 OG SER A 42 -8.716 -9.490 -3.675 1.00 0.86 O ATOM 0 H SER A 42 -8.734 -6.619 -2.383 1.00 0.72 H new ATOM 0 HA SER A 42 -6.443 -8.026 -1.598 1.00 0.68 H new ATOM 0 HB2 SER A 42 -6.717 -10.007 -3.203 1.00 0.82 H new ATOM 0 HB3 SER A 42 -7.826 -10.082 -1.847 1.00 0.82 H new ATOM 622 N LEU A 43 -7.457 -7.374 -4.695 1.00 0.52 N ATOM 623 CA LEU A 43 -7.061 -6.820 -5.989 1.00 0.48 C ATOM 624 C LEU A 43 -6.734 -5.341 -5.849 1.00 0.39 C ATOM 625 O LEU A 43 -5.697 -4.888 -6.311 1.00 0.37 O ATOM 626 CB LEU A 43 -8.178 -7.069 -7.045 1.00 0.64 C ATOM 627 CG LEU A 43 -7.846 -6.829 -8.554 1.00 0.83 C ATOM 628 CD1 LEU A 43 -7.636 -5.352 -8.909 1.00 1.64 C ATOM 629 CD2 LEU A 43 -6.634 -7.650 -8.963 1.00 1.57 C ATOM 0 H LEU A 43 -8.399 -7.766 -4.688 1.00 0.52 H new ATOM 0 HA LEU A 43 -6.160 -7.325 -6.337 1.00 0.48 H new ATOM 0 HB2 LEU A 43 -8.510 -8.102 -6.939 1.00 0.64 H new ATOM 0 HB3 LEU A 43 -9.025 -6.434 -6.787 1.00 0.64 H new ATOM 0 HG LEU A 43 -8.721 -7.155 -9.117 1.00 0.83 H new ATOM 0 HD11 LEU A 43 -7.410 -5.262 -9.971 1.00 1.64 H new ATOM 0 HD12 LEU A 43 -8.543 -4.791 -8.682 1.00 1.64 H new ATOM 0 HD13 LEU A 43 -6.806 -4.952 -8.326 1.00 1.64 H new ATOM 0 HD21 LEU A 43 -6.414 -7.474 -10.016 1.00 1.57 H new ATOM 0 HD22 LEU A 43 -5.775 -7.357 -8.359 1.00 1.57 H new ATOM 0 HD23 LEU A 43 -6.843 -8.709 -8.808 1.00 1.57 H new ATOM 641 N ALA A 44 -7.594 -4.610 -5.178 1.00 0.41 N ATOM 642 CA ALA A 44 -7.382 -3.192 -4.974 1.00 0.39 C ATOM 643 C ALA A 44 -6.129 -2.953 -4.135 1.00 0.34 C ATOM 644 O ALA A 44 -5.394 -2.003 -4.363 1.00 0.35 O ATOM 645 CB ALA A 44 -8.600 -2.552 -4.337 1.00 0.49 C ATOM 0 H ALA A 44 -8.451 -4.974 -4.762 1.00 0.41 H new ATOM 0 HA ALA A 44 -7.231 -2.722 -5.946 1.00 0.39 H new ATOM 0 HB1 ALA A 44 -8.418 -1.487 -4.193 1.00 0.49 H new ATOM 0 HB2 ALA A 44 -9.464 -2.688 -4.987 1.00 0.49 H new ATOM 0 HB3 ALA A 44 -8.794 -3.020 -3.372 1.00 0.49 H new ATOM 651 N LEU A 45 -5.876 -3.854 -3.187 1.00 0.37 N ATOM 652 CA LEU A 45 -4.704 -3.764 -2.326 1.00 0.42 C ATOM 653 C LEU A 45 -3.442 -3.967 -3.153 1.00 0.39 C ATOM 654 O LEU A 45 -2.502 -3.170 -3.089 1.00 0.43 O ATOM 655 CB LEU A 45 -4.802 -4.781 -1.149 1.00 0.54 C ATOM 656 CG LEU A 45 -3.731 -4.695 -0.022 1.00 0.57 C ATOM 657 CD1 LEU A 45 -4.161 -5.508 1.169 1.00 0.75 C ATOM 658 CD2 LEU A 45 -2.378 -5.208 -0.474 1.00 0.94 C ATOM 0 H LEU A 45 -6.473 -4.659 -2.997 1.00 0.37 H new ATOM 0 HA LEU A 45 -4.659 -2.770 -1.881 1.00 0.42 H new ATOM 0 HB2 LEU A 45 -5.783 -4.666 -0.688 1.00 0.54 H new ATOM 0 HB3 LEU A 45 -4.764 -5.785 -1.571 1.00 0.54 H new ATOM 0 HG LEU A 45 -3.639 -3.640 0.238 1.00 0.57 H new ATOM 0 HD11 LEU A 45 -3.403 -5.439 1.949 1.00 0.75 H new ATOM 0 HD12 LEU A 45 -5.108 -5.125 1.548 1.00 0.75 H new ATOM 0 HD13 LEU A 45 -4.283 -6.550 0.873 1.00 0.75 H new ATOM 0 HD21 LEU A 45 -1.665 -5.127 0.347 1.00 0.94 H new ATOM 0 HD22 LEU A 45 -2.467 -6.252 -0.776 1.00 0.94 H new ATOM 0 HD23 LEU A 45 -2.027 -4.615 -1.318 1.00 0.94 H new ATOM 670 N MET A 46 -3.422 -5.026 -3.940 1.00 0.36 N ATOM 671 CA MET A 46 -2.256 -5.314 -4.751 1.00 0.41 C ATOM 672 C MET A 46 -2.076 -4.289 -5.843 1.00 0.39 C ATOM 673 O MET A 46 -0.983 -4.091 -6.298 1.00 0.49 O ATOM 674 CB MET A 46 -2.267 -6.699 -5.382 1.00 0.43 C ATOM 675 CG MET A 46 -3.384 -6.919 -6.360 1.00 0.34 C ATOM 676 SD MET A 46 -2.957 -8.100 -7.651 1.00 0.73 S ATOM 677 CE MET A 46 -1.609 -7.230 -8.464 1.00 1.38 C ATOM 0 H MET A 46 -4.189 -5.692 -4.034 1.00 0.36 H new ATOM 0 HA MET A 46 -1.420 -5.276 -4.052 1.00 0.41 H new ATOM 0 HB2 MET A 46 -1.317 -6.862 -5.890 1.00 0.43 H new ATOM 0 HB3 MET A 46 -2.339 -7.446 -4.591 1.00 0.43 H new ATOM 0 HG2 MET A 46 -4.265 -7.275 -5.825 1.00 0.34 H new ATOM 0 HG3 MET A 46 -3.652 -5.967 -6.819 1.00 0.34 H new ATOM 0 HE1 MET A 46 -1.583 -7.504 -9.519 1.00 1.38 H new ATOM 0 HE2 MET A 46 -1.762 -6.155 -8.372 1.00 1.38 H new ATOM 0 HE3 MET A 46 -0.664 -7.504 -7.995 1.00 1.38 H new ATOM 687 N GLU A 47 -3.155 -3.650 -6.273 1.00 0.31 N ATOM 688 CA GLU A 47 -3.046 -2.633 -7.296 1.00 0.37 C ATOM 689 C GLU A 47 -2.263 -1.447 -6.729 1.00 0.34 C ATOM 690 O GLU A 47 -1.490 -0.799 -7.437 1.00 0.38 O ATOM 691 CB GLU A 47 -4.426 -2.219 -7.810 1.00 0.44 C ATOM 692 CG GLU A 47 -4.379 -1.311 -9.027 1.00 0.62 C ATOM 693 CD GLU A 47 -5.742 -0.959 -9.545 1.00 0.99 C ATOM 694 OE1 GLU A 47 -6.429 -1.825 -10.094 1.00 1.45 O ATOM 695 OE2 GLU A 47 -6.171 0.200 -9.386 1.00 1.76 O ATOM 0 H GLU A 47 -4.101 -3.818 -5.932 1.00 0.31 H new ATOM 0 HA GLU A 47 -2.506 -3.030 -8.156 1.00 0.37 H new ATOM 0 HB2 GLU A 47 -4.995 -3.115 -8.058 1.00 0.44 H new ATOM 0 HB3 GLU A 47 -4.964 -1.711 -7.010 1.00 0.44 H new ATOM 0 HG2 GLU A 47 -3.846 -0.396 -8.771 1.00 0.62 H new ATOM 0 HG3 GLU A 47 -3.810 -1.801 -9.818 1.00 0.62 H new ATOM 702 N THR A 48 -2.457 -1.191 -5.439 1.00 0.32 N ATOM 703 CA THR A 48 -1.672 -0.214 -4.724 1.00 0.33 C ATOM 704 C THR A 48 -0.204 -0.679 -4.719 1.00 0.32 C ATOM 705 O THR A 48 0.701 0.035 -5.188 1.00 0.35 O ATOM 706 CB THR A 48 -2.142 -0.142 -3.260 1.00 0.38 C ATOM 707 OG1 THR A 48 -3.546 0.121 -3.196 1.00 0.49 O ATOM 708 CG2 THR A 48 -1.383 0.936 -2.513 1.00 0.41 C ATOM 0 H THR A 48 -3.163 -1.658 -4.869 1.00 0.32 H new ATOM 0 HA THR A 48 -1.780 0.759 -5.203 1.00 0.33 H new ATOM 0 HB THR A 48 -1.943 -1.105 -2.791 1.00 0.38 H new ATOM 0 HG1 THR A 48 -3.880 0.334 -4.092 1.00 0.49 H new ATOM 0 HG21 THR A 48 -1.727 0.974 -1.480 1.00 0.41 H new ATOM 0 HG22 THR A 48 -0.317 0.710 -2.532 1.00 0.41 H new ATOM 0 HG23 THR A 48 -1.558 1.901 -2.989 1.00 0.41 H new ATOM 716 N ALA A 49 -0.002 -1.890 -4.186 1.00 0.32 N ATOM 717 CA ALA A 49 1.317 -2.479 -4.024 1.00 0.33 C ATOM 718 C ALA A 49 2.084 -2.550 -5.330 1.00 0.30 C ATOM 719 O ALA A 49 3.134 -1.962 -5.429 1.00 0.29 O ATOM 720 CB ALA A 49 1.213 -3.861 -3.405 1.00 0.40 C ATOM 0 H ALA A 49 -0.760 -2.487 -3.855 1.00 0.32 H new ATOM 0 HA ALA A 49 1.874 -1.824 -3.354 1.00 0.33 H new ATOM 0 HB1 ALA A 49 2.211 -4.285 -3.292 1.00 0.40 H new ATOM 0 HB2 ALA A 49 0.737 -3.787 -2.427 1.00 0.40 H new ATOM 0 HB3 ALA A 49 0.616 -4.505 -4.051 1.00 0.40 H new ATOM 726 N ALA A 50 1.518 -3.217 -6.331 1.00 0.31 N ATOM 727 CA ALA A 50 2.162 -3.441 -7.636 1.00 0.35 C ATOM 728 C ALA A 50 2.613 -2.146 -8.280 1.00 0.33 C ATOM 729 O ALA A 50 3.691 -2.078 -8.878 1.00 0.37 O ATOM 730 CB ALA A 50 1.226 -4.195 -8.574 1.00 0.44 C ATOM 0 H ALA A 50 0.586 -3.626 -6.265 1.00 0.31 H new ATOM 0 HA ALA A 50 3.051 -4.045 -7.454 1.00 0.35 H new ATOM 0 HB1 ALA A 50 1.720 -4.351 -9.533 1.00 0.44 H new ATOM 0 HB2 ALA A 50 0.972 -5.160 -8.136 1.00 0.44 H new ATOM 0 HB3 ALA A 50 0.316 -3.614 -8.725 1.00 0.44 H new ATOM 736 N ARG A 51 1.802 -1.116 -8.128 1.00 0.31 N ATOM 737 CA ARG A 51 2.105 0.188 -8.668 1.00 0.36 C ATOM 738 C ARG A 51 3.369 0.733 -8.003 1.00 0.30 C ATOM 739 O ARG A 51 4.311 1.162 -8.682 1.00 0.34 O ATOM 740 CB ARG A 51 0.924 1.122 -8.426 1.00 0.46 C ATOM 741 CG ARG A 51 1.053 2.498 -9.044 1.00 0.91 C ATOM 742 CD ARG A 51 -0.164 3.332 -8.709 1.00 1.03 C ATOM 743 NE ARG A 51 -0.126 4.663 -9.318 1.00 1.65 N ATOM 744 CZ ARG A 51 -0.933 5.678 -8.968 1.00 2.23 C ATOM 745 NH1 ARG A 51 -1.861 5.512 -8.030 1.00 2.58 N ATOM 746 NH2 ARG A 51 -0.845 6.855 -9.568 1.00 3.05 N ATOM 0 H ARG A 51 0.915 -1.164 -7.626 1.00 0.31 H new ATOM 0 HA ARG A 51 2.280 0.115 -9.741 1.00 0.36 H new ATOM 0 HB2 ARG A 51 0.022 0.650 -8.815 1.00 0.46 H new ATOM 0 HB3 ARG A 51 0.786 1.236 -7.351 1.00 0.46 H new ATOM 0 HG2 ARG A 51 1.953 2.989 -8.674 1.00 0.91 H new ATOM 0 HG3 ARG A 51 1.158 2.412 -10.125 1.00 0.91 H new ATOM 0 HD2 ARG A 51 -1.060 2.810 -9.044 1.00 1.03 H new ATOM 0 HD3 ARG A 51 -0.241 3.435 -7.627 1.00 1.03 H new ATOM 0 HE ARG A 51 0.558 4.830 -10.056 1.00 1.65 H new ATOM 0 HH11 ARG A 51 -1.965 4.608 -7.569 1.00 2.58 H new ATOM 0 HH12 ARG A 51 -2.469 6.289 -7.771 1.00 2.58 H new ATOM 0 HH21 ARG A 51 -0.157 7.000 -10.307 1.00 3.05 H new ATOM 0 HH22 ARG A 51 -1.465 7.616 -9.291 1.00 3.05 H new ATOM 760 N LEU A 52 3.394 0.679 -6.686 1.00 0.25 N ATOM 761 CA LEU A 52 4.540 1.133 -5.919 1.00 0.24 C ATOM 762 C LEU A 52 5.758 0.232 -6.145 1.00 0.22 C ATOM 763 O LEU A 52 6.876 0.733 -6.329 1.00 0.26 O ATOM 764 CB LEU A 52 4.186 1.258 -4.435 1.00 0.28 C ATOM 765 CG LEU A 52 3.085 2.284 -4.111 1.00 0.35 C ATOM 766 CD1 LEU A 52 2.783 2.304 -2.628 1.00 0.43 C ATOM 767 CD2 LEU A 52 3.484 3.679 -4.590 1.00 0.41 C ATOM 0 H LEU A 52 2.625 0.321 -6.119 1.00 0.25 H new ATOM 0 HA LEU A 52 4.813 2.126 -6.275 1.00 0.24 H new ATOM 0 HB2 LEU A 52 3.870 0.281 -4.069 1.00 0.28 H new ATOM 0 HB3 LEU A 52 5.087 1.528 -3.884 1.00 0.28 H new ATOM 0 HG LEU A 52 2.182 1.982 -4.641 1.00 0.35 H new ATOM 0 HD11 LEU A 52 2.002 3.037 -2.426 1.00 0.43 H new ATOM 0 HD12 LEU A 52 2.445 1.317 -2.312 1.00 0.43 H new ATOM 0 HD13 LEU A 52 3.684 2.572 -2.077 1.00 0.43 H new ATOM 0 HD21 LEU A 52 2.691 4.387 -4.350 1.00 0.41 H new ATOM 0 HD22 LEU A 52 4.405 3.984 -4.094 1.00 0.41 H new ATOM 0 HD23 LEU A 52 3.641 3.662 -5.668 1.00 0.41 H new ATOM 779 N GLU A 53 5.531 -1.085 -6.181 1.00 0.20 N ATOM 780 CA GLU A 53 6.592 -2.063 -6.415 1.00 0.25 C ATOM 781 C GLU A 53 7.307 -1.768 -7.709 1.00 0.29 C ATOM 782 O GLU A 53 8.507 -1.551 -7.716 1.00 0.32 O ATOM 783 CB GLU A 53 6.064 -3.499 -6.493 1.00 0.28 C ATOM 784 CG GLU A 53 5.427 -4.047 -5.239 1.00 0.30 C ATOM 785 CD GLU A 53 5.021 -5.490 -5.424 1.00 0.36 C ATOM 786 OE1 GLU A 53 3.907 -5.758 -5.919 1.00 0.55 O ATOM 787 OE2 GLU A 53 5.809 -6.387 -5.099 1.00 0.50 O ATOM 0 H GLU A 53 4.608 -1.500 -6.049 1.00 0.20 H new ATOM 0 HA GLU A 53 7.269 -1.981 -5.565 1.00 0.25 H new ATOM 0 HB2 GLU A 53 5.332 -3.551 -7.299 1.00 0.28 H new ATOM 0 HB3 GLU A 53 6.891 -4.153 -6.770 1.00 0.28 H new ATOM 0 HG2 GLU A 53 6.126 -3.966 -4.407 1.00 0.30 H new ATOM 0 HG3 GLU A 53 4.553 -3.450 -4.980 1.00 0.30 H new ATOM 794 N SER A 54 6.546 -1.712 -8.784 1.00 0.35 N ATOM 795 CA SER A 54 7.094 -1.504 -10.109 1.00 0.46 C ATOM 796 C SER A 54 7.778 -0.135 -10.228 1.00 0.42 C ATOM 797 O SER A 54 8.846 -0.023 -10.844 1.00 0.46 O ATOM 798 CB SER A 54 5.997 -1.678 -11.177 1.00 0.61 C ATOM 799 OG SER A 54 6.516 -1.565 -12.498 1.00 1.51 O ATOM 0 H SER A 54 5.531 -1.809 -8.763 1.00 0.35 H new ATOM 0 HA SER A 54 7.861 -2.260 -10.280 1.00 0.46 H new ATOM 0 HB2 SER A 54 5.524 -2.652 -11.055 1.00 0.61 H new ATOM 0 HB3 SER A 54 5.222 -0.926 -11.026 1.00 0.61 H new ATOM 0 HG SER A 54 5.790 -1.683 -13.146 1.00 1.51 H new ATOM 805 N ARG A 55 7.204 0.882 -9.588 1.00 0.40 N ATOM 806 CA ARG A 55 7.747 2.234 -9.677 1.00 0.45 C ATOM 807 C ARG A 55 9.143 2.316 -9.024 1.00 0.43 C ATOM 808 O ARG A 55 10.076 2.902 -9.587 1.00 0.49 O ATOM 809 CB ARG A 55 6.805 3.268 -9.017 1.00 0.54 C ATOM 810 CG ARG A 55 7.286 4.707 -9.180 1.00 0.70 C ATOM 811 CD ARG A 55 6.514 5.705 -8.322 1.00 1.09 C ATOM 812 NE ARG A 55 5.111 5.912 -8.703 1.00 1.64 N ATOM 813 CZ ARG A 55 4.292 6.782 -8.080 1.00 2.34 C ATOM 814 NH1 ARG A 55 4.630 7.282 -6.873 1.00 2.65 N ATOM 815 NH2 ARG A 55 3.118 7.103 -8.635 1.00 3.15 N ATOM 0 H ARG A 55 6.370 0.796 -9.007 1.00 0.40 H new ATOM 0 HA ARG A 55 7.836 2.472 -10.737 1.00 0.45 H new ATOM 0 HB2 ARG A 55 5.810 3.173 -9.451 1.00 0.54 H new ATOM 0 HB3 ARG A 55 6.713 3.040 -7.955 1.00 0.54 H new ATOM 0 HG2 ARG A 55 8.344 4.760 -8.923 1.00 0.70 H new ATOM 0 HG3 ARG A 55 7.198 4.995 -10.228 1.00 0.70 H new ATOM 0 HD2 ARG A 55 6.545 5.368 -7.286 1.00 1.09 H new ATOM 0 HD3 ARG A 55 7.028 6.665 -8.360 1.00 1.09 H new ATOM 0 HE ARG A 55 4.737 5.368 -9.481 1.00 1.64 H new ATOM 0 HH11 ARG A 55 5.506 7.001 -6.432 1.00 2.65 H new ATOM 0 HH12 ARG A 55 4.010 7.941 -6.402 1.00 2.65 H new ATOM 0 HH21 ARG A 55 2.845 6.690 -9.527 1.00 3.15 H new ATOM 0 HH22 ARG A 55 2.495 7.761 -8.166 1.00 3.15 H new ATOM 829 N TYR A 56 9.295 1.704 -7.862 1.00 0.40 N ATOM 830 CA TYR A 56 10.547 1.823 -7.126 1.00 0.48 C ATOM 831 C TYR A 56 11.445 0.600 -7.301 1.00 0.49 C ATOM 832 O TYR A 56 12.554 0.563 -6.780 1.00 0.63 O ATOM 833 CB TYR A 56 10.279 2.128 -5.642 1.00 0.57 C ATOM 834 CG TYR A 56 9.381 3.345 -5.452 1.00 0.62 C ATOM 835 CD1 TYR A 56 9.839 4.624 -5.737 1.00 0.83 C ATOM 836 CD2 TYR A 56 8.060 3.201 -5.048 1.00 0.58 C ATOM 837 CE1 TYR A 56 9.009 5.722 -5.615 1.00 0.94 C ATOM 838 CE2 TYR A 56 7.218 4.288 -4.941 1.00 0.69 C ATOM 839 CZ TYR A 56 7.698 5.547 -5.221 1.00 0.87 C ATOM 840 OH TYR A 56 6.850 6.644 -5.159 1.00 1.01 O ATOM 0 H TYR A 56 8.583 1.129 -7.412 1.00 0.40 H new ATOM 0 HA TYR A 56 11.095 2.664 -7.550 1.00 0.48 H new ATOM 0 HB2 TYR A 56 9.814 1.260 -5.174 1.00 0.57 H new ATOM 0 HB3 TYR A 56 11.227 2.296 -5.131 1.00 0.57 H new ATOM 0 HD1 TYR A 56 10.860 4.763 -6.059 1.00 0.83 H new ATOM 0 HD2 TYR A 56 7.684 2.216 -4.813 1.00 0.58 H new ATOM 0 HE1 TYR A 56 9.384 6.712 -5.827 1.00 0.94 H new ATOM 0 HE2 TYR A 56 6.190 4.152 -4.640 1.00 0.69 H new ATOM 0 HH TYR A 56 6.367 6.637 -4.306 1.00 1.01 H new ATOM 850 N GLY A 57 10.965 -0.377 -8.045 1.00 0.42 N ATOM 851 CA GLY A 57 11.748 -1.567 -8.335 1.00 0.47 C ATOM 852 C GLY A 57 11.911 -2.470 -7.128 1.00 0.48 C ATOM 853 O GLY A 57 12.979 -3.042 -6.916 1.00 0.64 O ATOM 0 H GLY A 57 10.034 -0.372 -8.462 1.00 0.42 H new ATOM 0 HA2 GLY A 57 11.268 -2.125 -9.139 1.00 0.47 H new ATOM 0 HA3 GLY A 57 12.732 -1.270 -8.697 1.00 0.47 H new ATOM 857 N VAL A 58 10.859 -2.594 -6.341 1.00 0.37 N ATOM 858 CA VAL A 58 10.887 -3.420 -5.137 1.00 0.39 C ATOM 859 C VAL A 58 10.081 -4.709 -5.340 1.00 0.37 C ATOM 860 O VAL A 58 9.507 -4.920 -6.414 1.00 0.39 O ATOM 861 CB VAL A 58 10.420 -2.668 -3.849 1.00 0.47 C ATOM 862 CG1 VAL A 58 11.281 -1.443 -3.594 1.00 0.61 C ATOM 863 CG2 VAL A 58 8.951 -2.273 -3.927 1.00 0.50 C ATOM 0 H VAL A 58 9.966 -2.132 -6.511 1.00 0.37 H new ATOM 0 HA VAL A 58 11.934 -3.676 -4.972 1.00 0.39 H new ATOM 0 HB VAL A 58 10.537 -3.358 -3.014 1.00 0.47 H new ATOM 0 HG11 VAL A 58 10.936 -0.937 -2.692 1.00 0.61 H new ATOM 0 HG12 VAL A 58 12.319 -1.749 -3.464 1.00 0.61 H new ATOM 0 HG13 VAL A 58 11.207 -0.763 -4.443 1.00 0.61 H new ATOM 0 HG21 VAL A 58 8.665 -1.753 -3.013 1.00 0.50 H new ATOM 0 HG22 VAL A 58 8.796 -1.615 -4.782 1.00 0.50 H new ATOM 0 HG23 VAL A 58 8.339 -3.168 -4.042 1.00 0.50 H new ATOM 873 N SER A 59 10.051 -5.569 -4.346 1.00 0.42 N ATOM 874 CA SER A 59 9.322 -6.816 -4.436 1.00 0.50 C ATOM 875 C SER A 59 8.654 -7.156 -3.089 1.00 0.48 C ATOM 876 O SER A 59 9.334 -7.381 -2.081 1.00 0.61 O ATOM 877 CB SER A 59 10.293 -7.937 -4.842 1.00 0.68 C ATOM 878 OG SER A 59 11.015 -7.580 -6.028 1.00 1.55 O ATOM 0 H SER A 59 10.529 -5.425 -3.456 1.00 0.42 H new ATOM 0 HA SER A 59 8.538 -6.718 -5.187 1.00 0.50 H new ATOM 0 HB2 SER A 59 10.993 -8.130 -4.029 1.00 0.68 H new ATOM 0 HB3 SER A 59 9.739 -8.860 -5.012 1.00 0.68 H new ATOM 0 HG SER A 59 11.628 -8.306 -6.269 1.00 1.55 H new ATOM 884 N ILE A 60 7.348 -7.145 -3.078 1.00 0.42 N ATOM 885 CA ILE A 60 6.564 -7.513 -1.916 1.00 0.43 C ATOM 886 C ILE A 60 6.070 -8.941 -2.103 1.00 0.48 C ATOM 887 O ILE A 60 5.556 -9.276 -3.178 1.00 0.51 O ATOM 888 CB ILE A 60 5.334 -6.569 -1.752 1.00 0.39 C ATOM 889 CG1 ILE A 60 5.795 -5.135 -1.504 1.00 0.42 C ATOM 890 CG2 ILE A 60 4.406 -7.040 -0.623 1.00 0.44 C ATOM 891 CD1 ILE A 60 4.667 -4.132 -1.475 1.00 0.50 C ATOM 0 H ILE A 60 6.785 -6.877 -3.885 1.00 0.42 H new ATOM 0 HA ILE A 60 7.186 -7.428 -1.025 1.00 0.43 H new ATOM 0 HB ILE A 60 4.764 -6.601 -2.681 1.00 0.39 H new ATOM 0 HG12 ILE A 60 6.331 -5.094 -0.556 1.00 0.42 H new ATOM 0 HG13 ILE A 60 6.503 -4.850 -2.283 1.00 0.42 H new ATOM 0 HG21 ILE A 60 3.560 -6.358 -0.539 1.00 0.44 H new ATOM 0 HG22 ILE A 60 4.042 -8.043 -0.846 1.00 0.44 H new ATOM 0 HG23 ILE A 60 4.956 -7.054 0.318 1.00 0.44 H new ATOM 0 HD11 ILE A 60 5.071 -3.136 -1.294 1.00 0.50 H new ATOM 0 HD12 ILE A 60 4.145 -4.144 -2.432 1.00 0.50 H new ATOM 0 HD13 ILE A 60 3.970 -4.391 -0.678 1.00 0.50 H new ATOM 903 N PRO A 61 6.259 -9.814 -1.105 1.00 0.55 N ATOM 904 CA PRO A 61 5.750 -11.184 -1.162 1.00 0.61 C ATOM 905 C PRO A 61 4.220 -11.190 -1.276 1.00 0.52 C ATOM 906 O PRO A 61 3.522 -10.502 -0.508 1.00 0.43 O ATOM 907 CB PRO A 61 6.191 -11.794 0.165 1.00 0.69 C ATOM 908 CG PRO A 61 7.299 -10.922 0.645 1.00 0.75 C ATOM 909 CD PRO A 61 6.993 -9.549 0.142 1.00 0.63 C ATOM 0 HA PRO A 61 6.123 -11.735 -2.025 1.00 0.61 H new ATOM 0 HB2 PRO A 61 5.369 -11.817 0.881 1.00 0.69 H new ATOM 0 HB3 PRO A 61 6.528 -12.822 0.033 1.00 0.69 H new ATOM 0 HG2 PRO A 61 7.361 -10.934 1.733 1.00 0.75 H new ATOM 0 HG3 PRO A 61 8.260 -11.270 0.267 1.00 0.75 H new ATOM 0 HD2 PRO A 61 6.391 -8.983 0.853 1.00 0.63 H new ATOM 0 HD3 PRO A 61 7.901 -8.973 -0.038 1.00 0.63 H new ATOM 917 N ASP A 62 3.719 -11.980 -2.208 1.00 0.58 N ATOM 918 CA ASP A 62 2.287 -12.023 -2.566 1.00 0.57 C ATOM 919 C ASP A 62 1.375 -12.275 -1.389 1.00 0.48 C ATOM 920 O ASP A 62 0.510 -11.463 -1.092 1.00 0.49 O ATOM 921 CB ASP A 62 1.997 -13.049 -3.668 1.00 0.74 C ATOM 922 CG ASP A 62 2.551 -12.660 -5.014 1.00 1.16 C ATOM 923 OD1 ASP A 62 1.856 -11.968 -5.782 1.00 1.91 O ATOM 924 OD2 ASP A 62 3.712 -13.013 -5.322 1.00 1.38 O ATOM 0 H ASP A 62 4.292 -12.624 -2.753 1.00 0.58 H new ATOM 0 HA ASP A 62 2.068 -11.023 -2.942 1.00 0.57 H new ATOM 0 HB2 ASP A 62 2.416 -14.012 -3.376 1.00 0.74 H new ATOM 0 HB3 ASP A 62 0.919 -13.184 -3.753 1.00 0.74 H new ATOM 929 N ASP A 63 1.591 -13.355 -0.671 1.00 0.51 N ATOM 930 CA ASP A 63 0.681 -13.687 0.434 1.00 0.55 C ATOM 931 C ASP A 63 0.899 -12.787 1.632 1.00 0.45 C ATOM 932 O ASP A 63 0.064 -12.724 2.537 1.00 0.48 O ATOM 933 CB ASP A 63 0.676 -15.180 0.833 1.00 0.80 C ATOM 934 CG ASP A 63 1.960 -15.702 1.441 1.00 1.25 C ATOM 935 OD1 ASP A 63 2.130 -15.639 2.664 1.00 1.88 O ATOM 936 OD2 ASP A 63 2.793 -16.243 0.694 1.00 1.94 O ATOM 0 H ASP A 63 2.361 -14.009 -0.815 1.00 0.51 H new ATOM 0 HA ASP A 63 -0.318 -13.495 0.043 1.00 0.55 H new ATOM 0 HB2 ASP A 63 -0.134 -15.344 1.544 1.00 0.80 H new ATOM 0 HB3 ASP A 63 0.448 -15.773 -0.053 1.00 0.80 H new ATOM 941 N VAL A 64 1.987 -12.042 1.613 1.00 0.43 N ATOM 942 CA VAL A 64 2.278 -11.122 2.676 1.00 0.43 C ATOM 943 C VAL A 64 1.441 -9.837 2.516 1.00 0.34 C ATOM 944 O VAL A 64 1.113 -9.175 3.495 1.00 0.37 O ATOM 945 CB VAL A 64 3.804 -10.806 2.810 1.00 0.57 C ATOM 946 CG1 VAL A 64 4.082 -9.798 3.923 1.00 0.66 C ATOM 947 CG2 VAL A 64 4.571 -12.082 3.089 1.00 0.70 C ATOM 0 H VAL A 64 2.682 -12.062 0.866 1.00 0.43 H new ATOM 0 HA VAL A 64 1.995 -11.608 3.610 1.00 0.43 H new ATOM 0 HB VAL A 64 4.131 -10.368 1.867 1.00 0.57 H new ATOM 0 HG11 VAL A 64 5.154 -9.607 3.982 1.00 0.66 H new ATOM 0 HG12 VAL A 64 3.559 -8.866 3.709 1.00 0.66 H new ATOM 0 HG13 VAL A 64 3.733 -10.200 4.874 1.00 0.66 H new ATOM 0 HG21 VAL A 64 5.633 -11.855 3.181 1.00 0.70 H new ATOM 0 HG22 VAL A 64 4.213 -12.526 4.018 1.00 0.70 H new ATOM 0 HG23 VAL A 64 4.420 -12.784 2.269 1.00 0.70 H new ATOM 957 N ALA A 65 1.028 -9.533 1.286 1.00 0.32 N ATOM 958 CA ALA A 65 0.171 -8.369 1.040 1.00 0.34 C ATOM 959 C ALA A 65 -1.205 -8.534 1.697 1.00 0.37 C ATOM 960 O ALA A 65 -1.829 -7.576 2.078 1.00 0.46 O ATOM 961 CB ALA A 65 0.051 -8.051 -0.441 1.00 0.42 C ATOM 0 H ALA A 65 1.268 -10.068 0.452 1.00 0.32 H new ATOM 0 HA ALA A 65 0.656 -7.512 1.508 1.00 0.34 H new ATOM 0 HB1 ALA A 65 -0.593 -7.182 -0.576 1.00 0.42 H new ATOM 0 HB2 ALA A 65 1.039 -7.837 -0.848 1.00 0.42 H new ATOM 0 HB3 ALA A 65 -0.379 -8.906 -0.963 1.00 0.42 H new ATOM 967 N GLY A 66 -1.647 -9.771 1.849 1.00 0.39 N ATOM 968 CA GLY A 66 -2.911 -10.020 2.538 1.00 0.50 C ATOM 969 C GLY A 66 -2.676 -10.266 4.023 1.00 0.52 C ATOM 970 O GLY A 66 -3.617 -10.382 4.821 1.00 0.73 O ATOM 0 H GLY A 66 -1.165 -10.605 1.514 1.00 0.39 H new ATOM 0 HA2 GLY A 66 -3.577 -9.167 2.407 1.00 0.50 H new ATOM 0 HA3 GLY A 66 -3.408 -10.883 2.096 1.00 0.50 H new ATOM 974 N ARG A 67 -1.416 -10.293 4.382 1.00 0.42 N ATOM 975 CA ARG A 67 -0.947 -10.582 5.731 1.00 0.50 C ATOM 976 C ARG A 67 -0.737 -9.287 6.505 1.00 0.49 C ATOM 977 O ARG A 67 -0.766 -9.275 7.739 1.00 0.60 O ATOM 978 CB ARG A 67 0.361 -11.374 5.609 1.00 0.56 C ATOM 979 CG ARG A 67 1.164 -11.578 6.870 1.00 1.09 C ATOM 980 CD ARG A 67 2.420 -12.359 6.545 1.00 1.24 C ATOM 981 NE ARG A 67 3.432 -12.296 7.596 1.00 2.11 N ATOM 982 CZ ARG A 67 4.724 -12.649 7.416 1.00 2.57 C ATOM 983 NH1 ARG A 67 5.096 -13.318 6.323 1.00 2.21 N ATOM 984 NH2 ARG A 67 5.618 -12.388 8.345 1.00 3.62 N ATOM 0 H ARG A 67 -0.656 -10.109 3.727 1.00 0.42 H new ATOM 0 HA ARG A 67 -1.684 -11.169 6.279 1.00 0.50 H new ATOM 0 HB2 ARG A 67 0.125 -12.355 5.197 1.00 0.56 H new ATOM 0 HB3 ARG A 67 0.996 -10.867 4.882 1.00 0.56 H new ATOM 0 HG2 ARG A 67 1.425 -10.615 7.308 1.00 1.09 H new ATOM 0 HG3 ARG A 67 0.570 -12.115 7.610 1.00 1.09 H new ATOM 0 HD2 ARG A 67 2.155 -13.401 6.369 1.00 1.24 H new ATOM 0 HD3 ARG A 67 2.846 -11.977 5.617 1.00 1.24 H new ATOM 0 HE ARG A 67 3.147 -11.967 8.519 1.00 2.11 H new ATOM 0 HH11 ARG A 67 4.403 -13.566 5.617 1.00 2.21 H new ATOM 0 HH12 ARG A 67 6.073 -13.581 6.194 1.00 2.21 H new ATOM 0 HH21 ARG A 67 5.337 -11.917 9.205 1.00 3.62 H new ATOM 0 HH22 ARG A 67 6.592 -12.656 8.205 1.00 3.62 H new ATOM 998 N VAL A 68 -0.550 -8.209 5.785 1.00 0.44 N ATOM 999 CA VAL A 68 -0.387 -6.906 6.397 1.00 0.44 C ATOM 1000 C VAL A 68 -1.758 -6.371 6.795 1.00 0.52 C ATOM 1001 O VAL A 68 -2.722 -6.498 6.042 1.00 0.94 O ATOM 1002 CB VAL A 68 0.359 -5.901 5.454 1.00 0.46 C ATOM 1003 CG1 VAL A 68 1.817 -6.293 5.298 1.00 0.50 C ATOM 1004 CG2 VAL A 68 -0.289 -5.840 4.089 1.00 0.57 C ATOM 0 H VAL A 68 -0.506 -8.205 4.766 1.00 0.44 H new ATOM 0 HA VAL A 68 0.236 -7.014 7.285 1.00 0.44 H new ATOM 0 HB VAL A 68 0.295 -4.916 5.917 1.00 0.46 H new ATOM 0 HG11 VAL A 68 2.316 -5.582 4.640 1.00 0.50 H new ATOM 0 HG12 VAL A 68 2.302 -6.286 6.274 1.00 0.50 H new ATOM 0 HG13 VAL A 68 1.881 -7.293 4.868 1.00 0.50 H new ATOM 0 HG21 VAL A 68 0.253 -5.134 3.460 1.00 0.57 H new ATOM 0 HG22 VAL A 68 -0.264 -6.828 3.630 1.00 0.57 H new ATOM 0 HG23 VAL A 68 -1.324 -5.514 4.192 1.00 0.57 H new ATOM 1014 N ASP A 69 -1.862 -5.850 7.993 1.00 0.40 N ATOM 1015 CA ASP A 69 -3.157 -5.398 8.503 1.00 0.57 C ATOM 1016 C ASP A 69 -3.458 -3.952 8.191 1.00 0.40 C ATOM 1017 O ASP A 69 -4.552 -3.633 7.707 1.00 0.48 O ATOM 1018 CB ASP A 69 -3.341 -5.665 10.013 1.00 0.94 C ATOM 1019 CG ASP A 69 -3.750 -7.090 10.326 1.00 1.52 C ATOM 1020 OD1 ASP A 69 -4.838 -7.533 9.922 1.00 2.46 O ATOM 1021 OD2 ASP A 69 -2.978 -7.807 10.997 1.00 1.76 O ATOM 0 H ASP A 69 -1.081 -5.724 8.637 1.00 0.40 H new ATOM 0 HA ASP A 69 -3.882 -6.007 7.963 1.00 0.57 H new ATOM 0 HB2 ASP A 69 -2.408 -5.440 10.531 1.00 0.94 H new ATOM 0 HB3 ASP A 69 -4.096 -4.984 10.406 1.00 0.94 H new ATOM 1026 N THR A 70 -2.538 -3.083 8.461 1.00 0.35 N ATOM 1027 CA THR A 70 -2.749 -1.682 8.221 1.00 0.30 C ATOM 1028 C THR A 70 -1.912 -1.210 7.032 1.00 0.26 C ATOM 1029 O THR A 70 -0.844 -1.784 6.750 1.00 0.26 O ATOM 1030 CB THR A 70 -2.383 -0.852 9.481 1.00 0.44 C ATOM 1031 OG1 THR A 70 -1.030 -1.150 9.880 1.00 0.54 O ATOM 1032 CG2 THR A 70 -3.329 -1.164 10.631 1.00 0.52 C ATOM 0 H THR A 70 -1.625 -3.316 8.851 1.00 0.35 H new ATOM 0 HA THR A 70 -3.804 -1.533 7.993 1.00 0.30 H new ATOM 0 HB THR A 70 -2.473 0.206 9.234 1.00 0.44 H new ATOM 0 HG1 THR A 70 -0.800 -0.624 10.674 1.00 0.54 H new ATOM 0 HG21 THR A 70 -3.052 -0.570 11.502 1.00 0.52 H new ATOM 0 HG22 THR A 70 -4.351 -0.923 10.338 1.00 0.52 H new ATOM 0 HG23 THR A 70 -3.264 -2.223 10.879 1.00 0.52 H new ATOM 1040 N PRO A 71 -2.389 -0.193 6.279 1.00 0.27 N ATOM 1041 CA PRO A 71 -1.611 0.435 5.218 1.00 0.28 C ATOM 1042 C PRO A 71 -0.263 0.920 5.740 1.00 0.27 C ATOM 1043 O PRO A 71 0.713 0.891 5.019 1.00 0.30 O ATOM 1044 CB PRO A 71 -2.471 1.617 4.795 1.00 0.33 C ATOM 1045 CG PRO A 71 -3.848 1.185 5.103 1.00 0.35 C ATOM 1046 CD PRO A 71 -3.747 0.362 6.348 1.00 0.33 C ATOM 0 HA PRO A 71 -1.389 -0.251 4.400 1.00 0.28 H new ATOM 0 HB2 PRO A 71 -2.204 2.521 5.343 1.00 0.33 H new ATOM 0 HB3 PRO A 71 -2.350 1.839 3.735 1.00 0.33 H new ATOM 0 HG2 PRO A 71 -4.503 2.043 5.253 1.00 0.35 H new ATOM 0 HG3 PRO A 71 -4.268 0.603 4.283 1.00 0.35 H new ATOM 0 HD2 PRO A 71 -3.889 0.968 7.243 1.00 0.33 H new ATOM 0 HD3 PRO A 71 -4.502 -0.424 6.373 1.00 0.33 H new ATOM 1054 N ARG A 72 -0.234 1.389 6.998 1.00 0.29 N ATOM 1055 CA ARG A 72 1.020 1.766 7.663 1.00 0.34 C ATOM 1056 C ARG A 72 2.023 0.608 7.625 1.00 0.32 C ATOM 1057 O ARG A 72 3.182 0.792 7.285 1.00 0.35 O ATOM 1058 CB ARG A 72 0.777 2.222 9.115 1.00 0.42 C ATOM 1059 CG ARG A 72 2.059 2.540 9.887 1.00 0.72 C ATOM 1060 CD ARG A 72 1.771 2.979 11.312 1.00 0.75 C ATOM 1061 NE ARG A 72 1.103 4.288 11.384 1.00 0.84 N ATOM 1062 CZ ARG A 72 0.045 4.573 12.160 1.00 1.44 C ATOM 1063 NH1 ARG A 72 -0.619 3.603 12.774 1.00 2.34 N ATOM 1064 NH2 ARG A 72 -0.361 5.830 12.291 1.00 1.57 N ATOM 0 H ARG A 72 -1.066 1.516 7.574 1.00 0.29 H new ATOM 0 HA ARG A 72 1.440 2.610 7.116 1.00 0.34 H new ATOM 0 HB2 ARG A 72 0.141 3.107 9.106 1.00 0.42 H new ATOM 0 HB3 ARG A 72 0.230 1.442 9.644 1.00 0.42 H new ATOM 0 HG2 ARG A 72 2.701 1.659 9.902 1.00 0.72 H new ATOM 0 HG3 ARG A 72 2.608 3.326 9.369 1.00 0.72 H new ATOM 0 HD2 ARG A 72 1.145 2.230 11.798 1.00 0.75 H new ATOM 0 HD3 ARG A 72 2.707 3.023 11.869 1.00 0.75 H new ATOM 0 HE ARG A 72 1.472 5.037 10.799 1.00 0.84 H new ATOM 0 HH11 ARG A 72 -0.327 2.633 12.658 1.00 2.34 H new ATOM 0 HH12 ARG A 72 -1.422 3.827 13.362 1.00 2.34 H new ATOM 0 HH21 ARG A 72 0.131 6.578 11.802 1.00 1.57 H new ATOM 0 HH22 ARG A 72 -1.165 6.048 12.880 1.00 1.57 H new ATOM 1078 N GLU A 73 1.543 -0.581 7.948 1.00 0.30 N ATOM 1079 CA GLU A 73 2.360 -1.785 7.965 1.00 0.31 C ATOM 1080 C GLU A 73 2.827 -2.149 6.543 1.00 0.30 C ATOM 1081 O GLU A 73 3.975 -2.560 6.335 1.00 0.33 O ATOM 1082 CB GLU A 73 1.570 -2.919 8.624 1.00 0.36 C ATOM 1083 CG GLU A 73 2.305 -4.232 8.746 1.00 0.42 C ATOM 1084 CD GLU A 73 1.545 -5.218 9.591 1.00 1.08 C ATOM 1085 OE1 GLU A 73 0.680 -5.922 9.046 1.00 1.74 O ATOM 1086 OE2 GLU A 73 1.793 -5.316 10.796 1.00 1.68 O ATOM 0 H GLU A 73 0.570 -0.740 8.208 1.00 0.30 H new ATOM 0 HA GLU A 73 3.262 -1.611 8.552 1.00 0.31 H new ATOM 0 HB2 GLU A 73 1.267 -2.597 9.620 1.00 0.36 H new ATOM 0 HB3 GLU A 73 0.657 -3.084 8.051 1.00 0.36 H new ATOM 0 HG2 GLU A 73 2.467 -4.652 7.753 1.00 0.42 H new ATOM 0 HG3 GLU A 73 3.288 -4.059 9.183 1.00 0.42 H new ATOM 1093 N LEU A 74 1.946 -1.961 5.579 1.00 0.28 N ATOM 1094 CA LEU A 74 2.261 -2.206 4.175 1.00 0.31 C ATOM 1095 C LEU A 74 3.303 -1.155 3.692 1.00 0.31 C ATOM 1096 O LEU A 74 4.269 -1.492 3.001 1.00 0.34 O ATOM 1097 CB LEU A 74 0.927 -2.209 3.353 1.00 0.32 C ATOM 1098 CG LEU A 74 0.944 -2.623 1.851 1.00 0.35 C ATOM 1099 CD1 LEU A 74 1.512 -1.530 0.958 1.00 0.60 C ATOM 1100 CD2 LEU A 74 1.718 -3.923 1.653 1.00 0.50 C ATOM 0 H LEU A 74 0.993 -1.635 5.741 1.00 0.28 H new ATOM 0 HA LEU A 74 2.723 -3.182 4.028 1.00 0.31 H new ATOM 0 HB2 LEU A 74 0.231 -2.873 3.865 1.00 0.32 H new ATOM 0 HB3 LEU A 74 0.509 -1.204 3.409 1.00 0.32 H new ATOM 0 HG LEU A 74 -0.093 -2.781 1.556 1.00 0.35 H new ATOM 0 HD11 LEU A 74 1.503 -1.866 -0.079 1.00 0.60 H new ATOM 0 HD12 LEU A 74 0.904 -0.630 1.053 1.00 0.60 H new ATOM 0 HD13 LEU A 74 2.536 -1.310 1.259 1.00 0.60 H new ATOM 0 HD21 LEU A 74 1.715 -4.191 0.596 1.00 0.50 H new ATOM 0 HD22 LEU A 74 2.746 -3.790 1.991 1.00 0.50 H new ATOM 0 HD23 LEU A 74 1.247 -4.719 2.230 1.00 0.50 H new ATOM 1112 N LEU A 75 3.100 0.100 4.092 1.00 0.32 N ATOM 1113 CA LEU A 75 4.034 1.203 3.823 1.00 0.34 C ATOM 1114 C LEU A 75 5.403 0.880 4.398 1.00 0.33 C ATOM 1115 O LEU A 75 6.422 1.043 3.730 1.00 0.31 O ATOM 1116 CB LEU A 75 3.513 2.507 4.452 1.00 0.38 C ATOM 1117 CG LEU A 75 4.417 3.745 4.328 1.00 0.45 C ATOM 1118 CD1 LEU A 75 4.615 4.138 2.874 1.00 0.52 C ATOM 1119 CD2 LEU A 75 3.850 4.907 5.129 1.00 0.52 C ATOM 0 H LEU A 75 2.275 0.387 4.618 1.00 0.32 H new ATOM 0 HA LEU A 75 4.115 1.331 2.744 1.00 0.34 H new ATOM 0 HB2 LEU A 75 2.550 2.742 3.998 1.00 0.38 H new ATOM 0 HB3 LEU A 75 3.330 2.324 5.511 1.00 0.38 H new ATOM 0 HG LEU A 75 5.393 3.489 4.739 1.00 0.45 H new ATOM 0 HD11 LEU A 75 5.258 5.016 2.819 1.00 0.52 H new ATOM 0 HD12 LEU A 75 5.080 3.313 2.334 1.00 0.52 H new ATOM 0 HD13 LEU A 75 3.649 4.367 2.424 1.00 0.52 H new ATOM 0 HD21 LEU A 75 4.505 5.773 5.028 1.00 0.52 H new ATOM 0 HD22 LEU A 75 2.857 5.157 4.755 1.00 0.52 H new ATOM 0 HD23 LEU A 75 3.781 4.625 6.180 1.00 0.52 H new ATOM 1131 N ASP A 76 5.394 0.406 5.641 1.00 0.35 N ATOM 1132 CA ASP A 76 6.601 0.021 6.384 1.00 0.37 C ATOM 1133 C ASP A 76 7.411 -0.989 5.583 1.00 0.34 C ATOM 1134 O ASP A 76 8.636 -0.866 5.454 1.00 0.35 O ATOM 1135 CB ASP A 76 6.195 -0.598 7.736 1.00 0.45 C ATOM 1136 CG ASP A 76 7.362 -0.930 8.644 1.00 0.55 C ATOM 1137 OD1 ASP A 76 8.016 -1.973 8.461 1.00 0.59 O ATOM 1138 OD2 ASP A 76 7.614 -0.167 9.597 1.00 0.69 O ATOM 0 H ASP A 76 4.534 0.275 6.174 1.00 0.35 H new ATOM 0 HA ASP A 76 7.212 0.907 6.555 1.00 0.37 H new ATOM 0 HB2 ASP A 76 5.531 0.094 8.255 1.00 0.45 H new ATOM 0 HB3 ASP A 76 5.624 -1.508 7.549 1.00 0.45 H new ATOM 1143 N LEU A 77 6.704 -1.949 5.003 1.00 0.34 N ATOM 1144 CA LEU A 77 7.303 -3.004 4.200 1.00 0.35 C ATOM 1145 C LEU A 77 7.975 -2.397 2.968 1.00 0.34 C ATOM 1146 O LEU A 77 9.124 -2.743 2.642 1.00 0.43 O ATOM 1147 CB LEU A 77 6.205 -4.044 3.811 1.00 0.38 C ATOM 1148 CG LEU A 77 6.619 -5.372 3.113 1.00 0.43 C ATOM 1149 CD1 LEU A 77 5.445 -6.326 3.094 1.00 1.15 C ATOM 1150 CD2 LEU A 77 7.085 -5.154 1.686 1.00 1.54 C ATOM 0 H LEU A 77 5.689 -2.017 5.078 1.00 0.34 H new ATOM 0 HA LEU A 77 8.072 -3.523 4.772 1.00 0.35 H new ATOM 0 HB2 LEU A 77 5.668 -4.308 4.722 1.00 0.38 H new ATOM 0 HB3 LEU A 77 5.494 -3.539 3.157 1.00 0.38 H new ATOM 0 HG LEU A 77 7.450 -5.786 3.684 1.00 0.43 H new ATOM 0 HD11 LEU A 77 5.739 -7.255 2.605 1.00 1.15 H new ATOM 0 HD12 LEU A 77 5.132 -6.538 4.116 1.00 1.15 H new ATOM 0 HD13 LEU A 77 4.617 -5.874 2.547 1.00 1.15 H new ATOM 0 HD21 LEU A 77 7.362 -6.111 1.244 1.00 1.54 H new ATOM 0 HD22 LEU A 77 6.279 -4.705 1.105 1.00 1.54 H new ATOM 0 HD23 LEU A 77 7.949 -4.489 1.683 1.00 1.54 H new ATOM 1162 N ILE A 78 7.288 -1.467 2.314 1.00 0.27 N ATOM 1163 CA ILE A 78 7.809 -0.857 1.106 1.00 0.26 C ATOM 1164 C ILE A 78 8.986 0.029 1.438 1.00 0.28 C ATOM 1165 O ILE A 78 10.006 -0.044 0.787 1.00 0.33 O ATOM 1166 CB ILE A 78 6.728 -0.071 0.300 1.00 0.21 C ATOM 1167 CG1 ILE A 78 5.615 -1.034 -0.131 1.00 0.25 C ATOM 1168 CG2 ILE A 78 7.352 0.613 -0.925 1.00 0.25 C ATOM 1169 CD1 ILE A 78 4.568 -0.437 -1.055 1.00 0.29 C ATOM 0 H ILE A 78 6.372 -1.123 2.602 1.00 0.27 H new ATOM 0 HA ILE A 78 8.139 -1.668 0.456 1.00 0.26 H new ATOM 0 HB ILE A 78 6.305 0.706 0.937 1.00 0.21 H new ATOM 0 HG12 ILE A 78 6.070 -1.891 -0.628 1.00 0.25 H new ATOM 0 HG13 ILE A 78 5.116 -1.411 0.762 1.00 0.25 H new ATOM 0 HG21 ILE A 78 6.580 1.155 -1.472 1.00 0.25 H new ATOM 0 HG22 ILE A 78 8.123 1.311 -0.599 1.00 0.25 H new ATOM 0 HG23 ILE A 78 7.796 -0.140 -1.575 1.00 0.25 H new ATOM 0 HD11 ILE A 78 3.826 -1.196 -1.302 1.00 0.29 H new ATOM 0 HD12 ILE A 78 4.079 0.401 -0.558 1.00 0.29 H new ATOM 0 HD13 ILE A 78 5.047 -0.087 -1.969 1.00 0.29 H new ATOM 1181 N ASN A 79 8.862 0.810 2.494 1.00 0.28 N ATOM 1182 CA ASN A 79 9.947 1.688 2.933 1.00 0.32 C ATOM 1183 C ASN A 79 11.180 0.895 3.335 1.00 0.34 C ATOM 1184 O ASN A 79 12.307 1.323 3.101 1.00 0.37 O ATOM 1185 CB ASN A 79 9.506 2.645 4.051 1.00 0.37 C ATOM 1186 CG ASN A 79 8.709 3.834 3.531 1.00 0.43 C ATOM 1187 OD1 ASN A 79 8.884 4.261 2.401 1.00 1.24 O ATOM 1188 ND2 ASN A 79 7.870 4.402 4.344 1.00 0.69 N ATOM 0 H ASN A 79 8.021 0.859 3.070 1.00 0.28 H new ATOM 0 HA ASN A 79 10.216 2.306 2.076 1.00 0.32 H new ATOM 0 HB2 ASN A 79 8.902 2.097 4.774 1.00 0.37 H new ATOM 0 HB3 ASN A 79 10.387 3.008 4.581 1.00 0.37 H new ATOM 0 HD21 ASN A 79 7.342 5.221 4.042 1.00 0.69 H new ATOM 0 HD22 ASN A 79 7.739 4.029 5.284 1.00 0.69 H new ATOM 1195 N GLY A 80 10.966 -0.286 3.891 1.00 0.37 N ATOM 1196 CA GLY A 80 12.072 -1.156 4.220 1.00 0.43 C ATOM 1197 C GLY A 80 12.726 -1.687 2.955 1.00 0.42 C ATOM 1198 O GLY A 80 13.947 -1.805 2.869 1.00 0.50 O ATOM 0 H GLY A 80 10.044 -0.658 4.120 1.00 0.37 H new ATOM 0 HA2 GLY A 80 12.806 -0.612 4.815 1.00 0.43 H new ATOM 0 HA3 GLY A 80 11.719 -1.987 4.831 1.00 0.43 H new ATOM 1202 N ALA A 81 11.901 -1.953 1.958 1.00 0.38 N ATOM 1203 CA ALA A 81 12.351 -2.471 0.682 1.00 0.40 C ATOM 1204 C ALA A 81 13.045 -1.384 -0.131 1.00 0.37 C ATOM 1205 O ALA A 81 13.946 -1.664 -0.910 1.00 0.44 O ATOM 1206 CB ALA A 81 11.174 -3.055 -0.089 1.00 0.42 C ATOM 0 H ALA A 81 10.892 -1.814 2.013 1.00 0.38 H new ATOM 0 HA ALA A 81 13.076 -3.264 0.865 1.00 0.40 H new ATOM 0 HB1 ALA A 81 11.522 -3.442 -1.047 1.00 0.42 H new ATOM 0 HB2 ALA A 81 10.727 -3.864 0.488 1.00 0.42 H new ATOM 0 HB3 ALA A 81 10.430 -2.277 -0.261 1.00 0.42 H new ATOM 1212 N LEU A 82 12.634 -0.138 0.071 1.00 0.35 N ATOM 1213 CA LEU A 82 13.214 1.008 -0.620 1.00 0.39 C ATOM 1214 C LEU A 82 14.682 1.136 -0.297 1.00 0.53 C ATOM 1215 O LEU A 82 15.497 1.368 -1.177 1.00 0.67 O ATOM 1216 CB LEU A 82 12.484 2.307 -0.268 1.00 0.39 C ATOM 1217 CG LEU A 82 11.015 2.393 -0.678 1.00 0.37 C ATOM 1218 CD1 LEU A 82 10.446 3.743 -0.325 1.00 0.49 C ATOM 1219 CD2 LEU A 82 10.845 2.118 -2.156 1.00 0.49 C ATOM 0 H LEU A 82 11.887 0.107 0.721 1.00 0.35 H new ATOM 0 HA LEU A 82 13.099 0.836 -1.690 1.00 0.39 H new ATOM 0 HB2 LEU A 82 12.547 2.453 0.810 1.00 0.39 H new ATOM 0 HB3 LEU A 82 13.018 3.136 -0.733 1.00 0.39 H new ATOM 0 HG LEU A 82 10.467 1.629 -0.127 1.00 0.37 H new ATOM 0 HD11 LEU A 82 9.399 3.786 -0.624 1.00 0.49 H new ATOM 0 HD12 LEU A 82 10.523 3.900 0.751 1.00 0.49 H new ATOM 0 HD13 LEU A 82 11.005 4.521 -0.846 1.00 0.49 H new ATOM 0 HD21 LEU A 82 9.790 2.186 -2.420 1.00 0.49 H new ATOM 0 HD22 LEU A 82 11.410 2.852 -2.730 1.00 0.49 H new ATOM 0 HD23 LEU A 82 11.212 1.118 -2.385 1.00 0.49 H new ATOM 1231 N ALA A 83 15.022 0.921 0.959 1.00 0.63 N ATOM 1232 CA ALA A 83 16.414 0.976 1.418 1.00 0.81 C ATOM 1233 C ALA A 83 17.274 -0.142 0.789 1.00 0.84 C ATOM 1234 O ALA A 83 18.496 -0.135 0.890 1.00 1.00 O ATOM 1235 CB ALA A 83 16.471 0.903 2.937 1.00 0.99 C ATOM 0 H ALA A 83 14.350 0.703 1.695 1.00 0.63 H new ATOM 0 HA ALA A 83 16.831 1.928 1.091 1.00 0.81 H new ATOM 0 HB1 ALA A 83 17.510 0.945 3.265 1.00 0.99 H new ATOM 0 HB2 ALA A 83 15.922 1.743 3.362 1.00 0.99 H new ATOM 0 HB3 ALA A 83 16.022 -0.031 3.273 1.00 0.99 H new ATOM 1241 N GLU A 84 16.627 -1.076 0.131 1.00 0.79 N ATOM 1242 CA GLU A 84 17.304 -2.192 -0.455 1.00 0.94 C ATOM 1243 C GLU A 84 17.262 -2.128 -1.988 1.00 0.95 C ATOM 1244 O GLU A 84 18.296 -2.168 -2.649 1.00 1.34 O ATOM 1245 CB GLU A 84 16.650 -3.487 0.043 1.00 1.11 C ATOM 1246 CG GLU A 84 17.348 -4.758 -0.389 1.00 1.64 C ATOM 1247 CD GLU A 84 18.776 -4.795 0.074 1.00 1.84 C ATOM 1248 OE1 GLU A 84 19.021 -4.849 1.294 1.00 2.18 O ATOM 1249 OE2 GLU A 84 19.686 -4.776 -0.769 1.00 2.22 O ATOM 0 H GLU A 84 15.617 -1.077 -0.009 1.00 0.79 H new ATOM 0 HA GLU A 84 18.352 -2.166 -0.156 1.00 0.94 H new ATOM 0 HB2 GLU A 84 16.612 -3.462 1.132 1.00 1.11 H new ATOM 0 HB3 GLU A 84 15.620 -3.517 -0.312 1.00 1.11 H new ATOM 0 HG2 GLU A 84 16.814 -5.620 0.011 1.00 1.64 H new ATOM 0 HG3 GLU A 84 17.316 -4.839 -1.476 1.00 1.64 H new ATOM 1256 N ALA A 85 16.077 -2.002 -2.539 1.00 0.92 N ATOM 1257 CA ALA A 85 15.887 -2.112 -3.973 1.00 1.13 C ATOM 1258 C ALA A 85 15.751 -0.771 -4.711 1.00 1.45 C ATOM 1259 O ALA A 85 15.938 -0.721 -5.936 1.00 2.15 O ATOM 1260 CB ALA A 85 14.695 -2.997 -4.251 1.00 1.72 C ATOM 0 H ALA A 85 15.221 -1.822 -2.014 1.00 0.92 H new ATOM 0 HA ALA A 85 16.800 -2.555 -4.370 1.00 1.13 H new ATOM 0 HB1 ALA A 85 14.549 -3.082 -5.328 1.00 1.72 H new ATOM 0 HB2 ALA A 85 14.870 -3.987 -3.829 1.00 1.72 H new ATOM 0 HB3 ALA A 85 13.805 -2.562 -3.797 1.00 1.72 H new ATOM 1266 N ALA A 86 15.444 0.297 -4.008 1.00 1.81 N ATOM 1267 CA ALA A 86 15.267 1.578 -4.665 1.00 2.61 C ATOM 1268 C ALA A 86 16.551 2.384 -4.596 1.00 2.71 C ATOM 1269 O ALA A 86 16.678 3.264 -3.726 1.00 3.04 O ATOM 1270 CB ALA A 86 14.096 2.345 -4.060 1.00 3.54 C ATOM 1271 OXT ALA A 86 17.468 2.117 -5.387 1.00 3.10 O ATOM 0 H ALA A 86 15.313 0.308 -2.997 1.00 1.81 H new ATOM 0 HA ALA A 86 15.032 1.401 -5.715 1.00 2.61 H new ATOM 0 HB1 ALA A 86 13.985 3.302 -4.570 1.00 3.54 H new ATOM 0 HB2 ALA A 86 13.181 1.764 -4.176 1.00 3.54 H new ATOM 0 HB3 ALA A 86 14.283 2.519 -3.000 1.00 3.54 H new TER 1277 ALA A 86 HETATM 1278 O23 PSR A 87 -9.811 -11.724 -3.362 1.00 1.31 O HETATM 1279 P24 PSR A 87 -9.117 -10.795 -4.388 1.00 1.02 P HETATM 1280 O26 PSR A 87 -9.902 -10.442 -5.681 1.00 1.20 O HETATM 1281 O27 PSR A 87 -7.796 -11.473 -4.828 1.00 0.86 O HETATM 1282 C28 PSR A 87 -6.935 -10.767 -5.782 1.00 0.77 C HETATM 1283 C29 PSR A 87 -5.731 -11.615 -6.207 1.00 0.82 C HETATM 1284 C30 PSR A 87 -4.968 -10.789 -7.194 1.00 0.94 C HETATM 1285 C31 PSR A 87 -4.810 -11.889 -5.013 1.00 0.94 C HETATM 1286 C32 PSR A 87 -6.200 -12.973 -6.927 1.00 0.97 C HETATM 1287 O33 PSR A 87 -6.981 -12.660 -8.088 1.00 1.07 O HETATM 1288 C34 PSR A 87 -7.055 -13.909 -6.018 1.00 1.04 C HETATM 1289 O35 PSR A 87 -8.204 -14.234 -6.368 1.00 1.12 O HETATM 1290 N36 PSR A 87 -6.519 -14.308 -4.892 1.00 1.17 N HETATM 1291 C37 PSR A 87 -7.147 -15.167 -3.899 1.00 1.38 C HETATM 1292 C38 PSR A 87 -6.380 -15.147 -2.577 1.00 1.65 C HETATM 1293 C39 PSR A 87 -6.691 -13.944 -1.687 1.00 1.64 C HETATM 1294 O40 PSR A 87 -7.819 -13.425 -1.638 1.00 2.45 O HETATM 1295 N41 PSR A 87 -5.664 -13.540 -0.957 1.00 1.40 N HETATM 1296 C42 PSR A 87 -5.692 -12.437 -0.005 1.00 1.54 C HETATM 1297 C43 PSR A 87 -5.287 -11.110 -0.614 1.00 1.34 C HETATM 1298 S1 PSR A 87 -3.816 -11.248 -1.511 1.00 1.78 S HETATM 1299 C1 PSR A 87 -3.645 -9.556 -1.925 1.00 1.60 C HETATM 1300 O1 PSR A 87 -4.239 -8.641 -1.349 1.00 2.22 O HETATM 1301 C2 PSR A 87 -2.707 -9.263 -3.085 1.00 1.64 C HETATM 1302 C3 PSR A 87 -1.397 -10.013 -3.019 1.00 1.78 C HETATM 1303 C4 PSR A 87 -0.526 -9.644 -4.197 1.00 1.76 C HETATM 0 HC43 PSR A 87 -1.039 -9.902 -5.124 1.00 1.76 H new HETATM 0 HC42 PSR A 87 -0.325 -8.573 -4.180 1.00 1.76 H new HETATM 0 HC41 PSR A 87 0.415 -10.191 -4.139 1.00 1.76 H new HETATM 0 HC32 PSR A 87 -0.881 -9.778 -2.088 1.00 1.78 H new HETATM 0 HC31 PSR A 87 -1.584 -11.087 -3.017 1.00 1.78 H new HETATM 0 HC22 PSR A 87 -3.211 -9.513 -4.019 1.00 1.64 H new HETATM 0 HC21 PSR A 87 -2.501 -8.193 -3.111 1.00 1.64 H new HETATM 0 H432 PSR A 87 -6.081 -10.751 -1.269 1.00 1.34 H new HETATM 0 H431 PSR A 87 -5.165 -10.368 0.175 1.00 1.34 H new HETATM 0 H422 PSR A 87 -6.697 -12.348 0.408 1.00 1.54 H new HETATM 0 H421 PSR A 87 -5.025 -12.666 0.826 1.00 1.54 H new HETATM 0 H411 PSR A 87 -4.782 -14.041 -1.070 1.00 1.40 H new HETATM 0 H382 PSR A 87 -6.606 -16.060 -2.026 1.00 1.65 H new HETATM 0 H381 PSR A 87 -5.311 -15.160 -2.790 1.00 1.65 H new HETATM 0 H372 PSR A 87 -8.173 -14.841 -3.731 1.00 1.38 H new HETATM 0 H371 PSR A 87 -7.195 -16.188 -4.278 1.00 1.38 H new HETATM 0 H361 PSR A 87 -5.572 -13.986 -4.692 1.00 1.17 H new HETATM 0 H331 PSR A 87 -7.858 -13.091 -8.018 1.00 1.07 H new HETATM 0 H321 PSR A 87 -5.282 -13.504 -7.180 1.00 0.97 H new HETATM 0 H313 PSR A 87 -4.448 -10.944 -4.608 1.00 0.94 H new HETATM 0 H312 PSR A 87 -5.363 -12.426 -4.242 1.00 0.94 H new HETATM 0 H311 PSR A 87 -3.962 -12.492 -5.338 1.00 0.94 H new HETATM 0 H303 PSR A 87 -5.607 -10.559 -8.047 1.00 0.94 H new HETATM 0 H302 PSR A 87 -4.647 -9.861 -6.721 1.00 0.94 H new HETATM 0 H301 PSR A 87 -4.094 -11.344 -7.534 1.00 0.94 H new HETATM 0 H282 PSR A 87 -7.517 -10.496 -6.663 1.00 0.77 H new HETATM 0 H281 PSR A 87 -6.584 -9.838 -5.334 1.00 0.77 H new