USER MOD reduce.3.24.130724 H: found=0, std=0, add=652, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 651 hydrogens (22 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 40 TYR OH : rot 35:sc= 0.712 USER MOD Set 1.2: A 48 THR OG1 : rot 75:sc= 0.697 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 THR OG1 : rot 46:sc= 0.383 USER MOD Single : A 6 THR OG1 : rot 109:sc= 1.21 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 100:sc= 1.21 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 180:sc= 0.0966 USER MOD Single : A 46 MET CE :methyl -163:sc= -0.12 (180deg=-0.593) USER MOD Single : A 54 SER OG : rot 82:sc= 0.196 USER MOD Single : A 56 TYR OH : rot 30:sc= 0 USER MOD Single : A 59 SER OG : rot 180:sc= 0 USER MOD Single : A 70 THR OG1 : rot 131:sc= 1.26 USER MOD Single : A 79 ASN : amide:sc= -0.361 K(o=-0.36,f=-2.2!) USER MOD Single : A 87 SXM O33 : rot 140:sc= -0.0021 USER MOD Single : A 87 SXM O3B : rot 179:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -21.788 -5.569 3.636 1.00 5.03 N ATOM 2 CA MET A 1 -20.583 -6.240 3.182 1.00 4.76 C ATOM 3 C MET A 1 -19.797 -5.321 2.265 1.00 3.89 C ATOM 4 O MET A 1 -20.165 -5.117 1.101 1.00 4.03 O ATOM 5 CB MET A 1 -20.926 -7.558 2.477 1.00 5.45 C ATOM 6 CG MET A 1 -19.726 -8.296 1.906 1.00 5.99 C ATOM 7 SD MET A 1 -18.474 -8.662 3.148 1.00 6.77 S ATOM 8 CE MET A 1 -17.272 -9.524 2.137 1.00 7.41 C ATOM 0 H1 MET A 1 -22.323 -6.203 4.264 1.00 5.03 H new ATOM 0 H2 MET A 1 -21.530 -4.705 4.154 1.00 5.03 H new ATOM 0 H3 MET A 1 -22.376 -5.318 2.815 1.00 5.03 H new ATOM 0 HA MET A 1 -19.966 -6.480 4.048 1.00 4.76 H new ATOM 0 HB2 MET A 1 -21.436 -8.212 3.184 1.00 5.45 H new ATOM 0 HB3 MET A 1 -21.628 -7.352 1.669 1.00 5.45 H new ATOM 0 HG2 MET A 1 -20.062 -9.227 1.450 1.00 5.99 H new ATOM 0 HG3 MET A 1 -19.280 -7.696 1.113 1.00 5.99 H new ATOM 0 HE1 MET A 1 -16.425 -9.823 2.754 1.00 7.41 H new ATOM 0 HE2 MET A 1 -17.733 -10.410 1.699 1.00 7.41 H new ATOM 0 HE3 MET A 1 -16.926 -8.864 1.341 1.00 7.41 H new ATOM 20 N ALA A 2 -18.743 -4.756 2.789 1.00 3.31 N ATOM 21 CA ALA A 2 -17.913 -3.836 2.048 1.00 2.65 C ATOM 22 C ALA A 2 -16.834 -4.589 1.287 1.00 1.95 C ATOM 23 O ALA A 2 -16.312 -5.609 1.770 1.00 2.26 O ATOM 24 CB ALA A 2 -17.289 -2.813 2.987 1.00 3.04 C ATOM 0 H ALA A 2 -18.432 -4.920 3.746 1.00 3.31 H new ATOM 0 HA ALA A 2 -18.537 -3.308 1.327 1.00 2.65 H new ATOM 0 HB1 ALA A 2 -16.666 -2.126 2.414 1.00 3.04 H new ATOM 0 HB2 ALA A 2 -18.077 -2.254 3.491 1.00 3.04 H new ATOM 0 HB3 ALA A 2 -16.677 -3.326 3.729 1.00 3.04 H new ATOM 30 N THR A 3 -16.527 -4.112 0.115 1.00 1.57 N ATOM 31 CA THR A 3 -15.515 -4.685 -0.732 1.00 1.53 C ATOM 32 C THR A 3 -14.144 -4.130 -0.330 1.00 1.16 C ATOM 33 O THR A 3 -13.863 -2.973 -0.563 1.00 1.58 O ATOM 34 CB THR A 3 -15.843 -4.259 -2.171 1.00 2.24 C ATOM 35 OG1 THR A 3 -16.214 -2.860 -2.158 1.00 2.68 O ATOM 36 CG2 THR A 3 -16.988 -5.084 -2.738 1.00 3.11 C ATOM 0 H THR A 3 -16.983 -3.294 -0.290 1.00 1.57 H new ATOM 0 HA THR A 3 -15.492 -5.771 -0.642 1.00 1.53 H new ATOM 0 HB THR A 3 -14.968 -4.420 -2.801 1.00 2.24 H new ATOM 0 HG1 THR A 3 -15.571 -2.356 -1.617 1.00 2.68 H new ATOM 0 HG21 THR A 3 -17.199 -4.761 -3.758 1.00 3.11 H new ATOM 0 HG22 THR A 3 -16.710 -6.138 -2.741 1.00 3.11 H new ATOM 0 HG23 THR A 3 -17.877 -4.945 -2.122 1.00 3.11 H new ATOM 44 N LEU A 4 -13.331 -4.939 0.313 1.00 1.02 N ATOM 45 CA LEU A 4 -12.028 -4.489 0.785 1.00 0.75 C ATOM 46 C LEU A 4 -10.920 -5.112 -0.038 1.00 0.71 C ATOM 47 O LEU A 4 -11.172 -5.988 -0.882 1.00 0.97 O ATOM 48 CB LEU A 4 -11.820 -4.874 2.254 1.00 0.70 C ATOM 49 CG LEU A 4 -12.883 -4.402 3.235 1.00 0.76 C ATOM 50 CD1 LEU A 4 -12.563 -4.878 4.638 1.00 1.20 C ATOM 51 CD2 LEU A 4 -13.051 -2.891 3.194 1.00 1.38 C ATOM 0 H LEU A 4 -13.544 -5.914 0.524 1.00 1.02 H new ATOM 0 HA LEU A 4 -11.998 -3.404 0.683 1.00 0.75 H new ATOM 0 HB2 LEU A 4 -11.756 -5.960 2.317 1.00 0.70 H new ATOM 0 HB3 LEU A 4 -10.857 -4.479 2.578 1.00 0.70 H new ATOM 0 HG LEU A 4 -13.834 -4.841 2.933 1.00 0.76 H new ATOM 0 HD11 LEU A 4 -13.335 -4.530 5.325 1.00 1.20 H new ATOM 0 HD12 LEU A 4 -12.527 -5.967 4.653 1.00 1.20 H new ATOM 0 HD13 LEU A 4 -11.597 -4.479 4.946 1.00 1.20 H new ATOM 0 HD21 LEU A 4 -13.818 -2.591 3.908 1.00 1.38 H new ATOM 0 HD22 LEU A 4 -12.107 -2.413 3.454 1.00 1.38 H new ATOM 0 HD23 LEU A 4 -13.349 -2.585 2.191 1.00 1.38 H new ATOM 63 N LEU A 5 -9.707 -4.668 0.207 1.00 0.58 N ATOM 64 CA LEU A 5 -8.538 -5.222 -0.428 1.00 0.50 C ATOM 65 C LEU A 5 -8.000 -6.336 0.422 1.00 0.43 C ATOM 66 O LEU A 5 -7.800 -6.160 1.621 1.00 0.50 O ATOM 67 CB LEU A 5 -7.447 -4.152 -0.643 1.00 0.47 C ATOM 68 CG LEU A 5 -7.679 -3.173 -1.762 1.00 0.53 C ATOM 69 CD1 LEU A 5 -6.598 -2.118 -1.738 1.00 0.72 C ATOM 70 CD2 LEU A 5 -7.673 -3.903 -3.089 1.00 0.97 C ATOM 0 H LEU A 5 -9.506 -3.908 0.857 1.00 0.58 H new ATOM 0 HA LEU A 5 -8.825 -5.601 -1.409 1.00 0.50 H new ATOM 0 HB2 LEU A 5 -7.333 -3.590 0.284 1.00 0.47 H new ATOM 0 HB3 LEU A 5 -6.501 -4.661 -0.826 1.00 0.47 H new ATOM 0 HG LEU A 5 -8.648 -2.691 -1.633 1.00 0.53 H new ATOM 0 HD11 LEU A 5 -6.765 -1.408 -2.548 1.00 0.72 H new ATOM 0 HD12 LEU A 5 -6.624 -1.592 -0.784 1.00 0.72 H new ATOM 0 HD13 LEU A 5 -5.625 -2.592 -1.865 1.00 0.72 H new ATOM 0 HD21 LEU A 5 -7.841 -3.191 -3.897 1.00 0.97 H new ATOM 0 HD22 LEU A 5 -6.709 -4.392 -3.231 1.00 0.97 H new ATOM 0 HD23 LEU A 5 -8.464 -4.653 -3.095 1.00 0.97 H new ATOM 82 N THR A 6 -7.790 -7.475 -0.167 1.00 0.40 N ATOM 83 CA THR A 6 -7.262 -8.575 0.557 1.00 0.44 C ATOM 84 C THR A 6 -5.751 -8.402 0.739 1.00 0.46 C ATOM 85 O THR A 6 -5.097 -7.662 -0.024 1.00 0.49 O ATOM 86 CB THR A 6 -7.606 -9.900 -0.138 1.00 0.54 C ATOM 87 OG1 THR A 6 -7.224 -9.828 -1.521 1.00 0.63 O ATOM 88 CG2 THR A 6 -9.097 -10.191 -0.039 1.00 0.56 C ATOM 0 H THR A 6 -7.980 -7.660 -1.152 1.00 0.40 H new ATOM 0 HA THR A 6 -7.719 -8.605 1.546 1.00 0.44 H new ATOM 0 HB THR A 6 -7.061 -10.704 0.357 1.00 0.54 H new ATOM 0 HG1 THR A 6 -6.442 -10.399 -1.675 1.00 0.63 H new ATOM 0 HG21 THR A 6 -9.318 -11.135 -0.538 1.00 0.56 H new ATOM 0 HG22 THR A 6 -9.386 -10.259 1.010 1.00 0.56 H new ATOM 0 HG23 THR A 6 -9.657 -9.388 -0.518 1.00 0.56 H new ATOM 96 N THR A 7 -5.184 -9.087 1.695 1.00 0.49 N ATOM 97 CA THR A 7 -3.791 -8.908 2.004 1.00 0.51 C ATOM 98 C THR A 7 -2.877 -9.576 0.953 1.00 0.46 C ATOM 99 O THR A 7 -1.724 -9.192 0.790 1.00 0.47 O ATOM 100 CB THR A 7 -3.502 -9.392 3.436 1.00 0.64 C ATOM 101 OG1 THR A 7 -4.515 -8.818 4.290 1.00 1.09 O ATOM 102 CG2 THR A 7 -2.139 -8.913 3.921 1.00 0.92 C ATOM 0 H THR A 7 -5.666 -9.775 2.274 1.00 0.49 H new ATOM 0 HA THR A 7 -3.560 -7.844 1.961 1.00 0.51 H new ATOM 0 HB THR A 7 -3.507 -10.482 3.458 1.00 0.64 H new ATOM 0 HG1 THR A 7 -4.365 -9.106 5.215 1.00 1.09 H new ATOM 0 HG21 THR A 7 -1.967 -9.272 4.936 1.00 0.92 H new ATOM 0 HG22 THR A 7 -1.362 -9.300 3.262 1.00 0.92 H new ATOM 0 HG23 THR A 7 -2.112 -7.823 3.913 1.00 0.92 H new ATOM 110 N ASP A 8 -3.435 -10.487 0.167 1.00 0.51 N ATOM 111 CA ASP A 8 -2.664 -11.155 -0.884 1.00 0.54 C ATOM 112 C ASP A 8 -2.512 -10.216 -2.073 1.00 0.50 C ATOM 113 O ASP A 8 -1.512 -10.258 -2.799 1.00 0.52 O ATOM 114 CB ASP A 8 -3.326 -12.475 -1.335 1.00 0.69 C ATOM 115 CG ASP A 8 -4.616 -12.281 -2.110 1.00 1.24 C ATOM 116 OD1 ASP A 8 -5.642 -11.885 -1.510 1.00 2.13 O ATOM 117 OD2 ASP A 8 -4.636 -12.536 -3.320 1.00 1.37 O ATOM 0 H ASP A 8 -4.409 -10.781 0.232 1.00 0.51 H new ATOM 0 HA ASP A 8 -1.684 -11.405 -0.477 1.00 0.54 H new ATOM 0 HB2 ASP A 8 -2.622 -13.031 -1.954 1.00 0.69 H new ATOM 0 HB3 ASP A 8 -3.530 -13.087 -0.456 1.00 0.69 H new ATOM 122 N ASP A 9 -3.499 -9.340 -2.245 1.00 0.50 N ATOM 123 CA ASP A 9 -3.493 -8.369 -3.338 1.00 0.55 C ATOM 124 C ASP A 9 -2.491 -7.289 -2.984 1.00 0.47 C ATOM 125 O ASP A 9 -1.596 -6.939 -3.781 1.00 0.49 O ATOM 126 CB ASP A 9 -4.891 -7.752 -3.510 1.00 0.69 C ATOM 127 CG ASP A 9 -5.049 -6.957 -4.799 1.00 1.11 C ATOM 128 OD1 ASP A 9 -4.459 -5.852 -4.898 1.00 1.94 O ATOM 129 OD2 ASP A 9 -5.734 -7.402 -5.726 1.00 1.24 O ATOM 0 H ASP A 9 -4.317 -9.282 -1.639 1.00 0.50 H new ATOM 0 HA ASP A 9 -3.221 -8.854 -4.276 1.00 0.55 H new ATOM 0 HB2 ASP A 9 -5.636 -8.548 -3.489 1.00 0.69 H new ATOM 0 HB3 ASP A 9 -5.098 -7.099 -2.662 1.00 0.69 H new ATOM 134 N LEU A 10 -2.611 -6.821 -1.738 1.00 0.43 N ATOM 135 CA LEU A 10 -1.726 -5.822 -1.162 1.00 0.41 C ATOM 136 C LEU A 10 -0.274 -6.299 -1.219 1.00 0.37 C ATOM 137 O LEU A 10 0.610 -5.545 -1.624 1.00 0.42 O ATOM 138 CB LEU A 10 -2.134 -5.537 0.296 1.00 0.44 C ATOM 139 CG LEU A 10 -1.305 -4.486 1.049 1.00 0.57 C ATOM 140 CD1 LEU A 10 -1.444 -3.112 0.410 1.00 0.83 C ATOM 141 CD2 LEU A 10 -1.707 -4.442 2.515 1.00 0.79 C ATOM 0 H LEU A 10 -3.339 -7.135 -1.097 1.00 0.43 H new ATOM 0 HA LEU A 10 -1.812 -4.903 -1.741 1.00 0.41 H new ATOM 0 HB2 LEU A 10 -3.176 -5.217 0.302 1.00 0.44 H new ATOM 0 HB3 LEU A 10 -2.085 -6.473 0.853 1.00 0.44 H new ATOM 0 HG LEU A 10 -0.256 -4.776 0.986 1.00 0.57 H new ATOM 0 HD11 LEU A 10 -0.846 -2.390 0.966 1.00 0.83 H new ATOM 0 HD12 LEU A 10 -1.096 -3.154 -0.622 1.00 0.83 H new ATOM 0 HD13 LEU A 10 -2.490 -2.806 0.428 1.00 0.83 H new ATOM 0 HD21 LEU A 10 -1.110 -3.692 3.034 1.00 0.79 H new ATOM 0 HD22 LEU A 10 -2.763 -4.184 2.595 1.00 0.79 H new ATOM 0 HD23 LEU A 10 -1.537 -5.418 2.968 1.00 0.79 H new ATOM 153 N ARG A 11 -0.048 -7.567 -0.828 1.00 0.36 N ATOM 154 CA ARG A 11 1.282 -8.172 -0.848 1.00 0.37 C ATOM 155 C ARG A 11 1.875 -8.084 -2.247 1.00 0.37 C ATOM 156 O ARG A 11 2.909 -7.467 -2.433 1.00 0.37 O ATOM 157 CB ARG A 11 1.232 -9.645 -0.386 1.00 0.40 C ATOM 158 CG ARG A 11 2.604 -10.313 -0.299 1.00 0.50 C ATOM 159 CD ARG A 11 2.514 -11.778 0.112 1.00 0.59 C ATOM 160 NE ARG A 11 1.911 -11.973 1.445 1.00 0.96 N ATOM 161 CZ ARG A 11 2.295 -12.913 2.336 1.00 1.40 C ATOM 162 NH1 ARG A 11 3.290 -13.753 2.059 1.00 1.74 N ATOM 163 NH2 ARG A 11 1.671 -13.020 3.497 1.00 2.00 N ATOM 0 H ARG A 11 -0.782 -8.191 -0.493 1.00 0.36 H new ATOM 0 HA ARG A 11 1.915 -7.620 -0.153 1.00 0.37 H new ATOM 0 HB2 ARG A 11 0.753 -9.693 0.592 1.00 0.40 H new ATOM 0 HB3 ARG A 11 0.606 -10.211 -1.076 1.00 0.40 H new ATOM 0 HG2 ARG A 11 3.102 -10.240 -1.266 1.00 0.50 H new ATOM 0 HG3 ARG A 11 3.222 -9.775 0.420 1.00 0.50 H new ATOM 0 HD2 ARG A 11 1.926 -12.321 -0.628 1.00 0.59 H new ATOM 0 HD3 ARG A 11 3.514 -12.212 0.106 1.00 0.59 H new ATOM 0 HE ARG A 11 1.148 -11.352 1.713 1.00 0.96 H new ATOM 0 HH11 ARG A 11 3.774 -13.692 1.163 1.00 1.74 H new ATOM 0 HH12 ARG A 11 3.568 -14.457 2.742 1.00 1.74 H new ATOM 0 HH21 ARG A 11 0.899 -12.392 3.721 1.00 2.00 H new ATOM 0 HH22 ARG A 11 1.962 -13.730 4.169 1.00 2.00 H new ATOM 177 N ARG A 12 1.165 -8.644 -3.224 1.00 0.39 N ATOM 178 CA ARG A 12 1.612 -8.663 -4.623 1.00 0.42 C ATOM 179 C ARG A 12 1.990 -7.287 -5.148 1.00 0.42 C ATOM 180 O ARG A 12 3.092 -7.099 -5.692 1.00 0.49 O ATOM 181 CB ARG A 12 0.548 -9.278 -5.533 1.00 0.52 C ATOM 182 CG ARG A 12 0.531 -10.796 -5.562 1.00 1.15 C ATOM 183 CD ARG A 12 1.853 -11.336 -6.101 1.00 1.30 C ATOM 184 NE ARG A 12 2.243 -10.684 -7.353 1.00 1.59 N ATOM 185 CZ ARG A 12 3.496 -10.620 -7.773 1.00 2.08 C ATOM 186 NH1 ARG A 12 4.406 -11.381 -7.212 1.00 2.14 N ATOM 187 NH2 ARG A 12 3.832 -9.838 -8.790 1.00 2.82 N ATOM 0 H ARG A 12 0.264 -9.098 -3.073 1.00 0.39 H new ATOM 0 HA ARG A 12 2.511 -9.280 -4.637 1.00 0.42 H new ATOM 0 HB2 ARG A 12 -0.432 -8.924 -5.212 1.00 0.52 H new ATOM 0 HB3 ARG A 12 0.703 -8.911 -6.548 1.00 0.52 H new ATOM 0 HG2 ARG A 12 0.356 -11.183 -4.558 1.00 1.15 H new ATOM 0 HG3 ARG A 12 -0.292 -11.144 -6.186 1.00 1.15 H new ATOM 0 HD2 ARG A 12 2.635 -11.188 -5.356 1.00 1.30 H new ATOM 0 HD3 ARG A 12 1.766 -12.410 -6.264 1.00 1.30 H new ATOM 0 HE ARG A 12 1.515 -10.260 -7.928 1.00 1.59 H new ATOM 0 HH11 ARG A 12 4.145 -12.016 -6.458 1.00 2.14 H new ATOM 0 HH12 ARG A 12 5.374 -11.337 -7.530 1.00 2.14 H new ATOM 0 HH21 ARG A 12 3.121 -9.277 -9.258 1.00 2.82 H new ATOM 0 HH22 ARG A 12 4.802 -9.798 -9.104 1.00 2.82 H new ATOM 201 N ALA A 13 1.107 -6.328 -4.952 1.00 0.41 N ATOM 202 CA ALA A 13 1.319 -4.987 -5.458 1.00 0.47 C ATOM 203 C ALA A 13 2.500 -4.316 -4.772 1.00 0.43 C ATOM 204 O ALA A 13 3.305 -3.658 -5.430 1.00 0.48 O ATOM 205 CB ALA A 13 0.057 -4.145 -5.317 1.00 0.55 C ATOM 0 H ALA A 13 0.232 -6.454 -4.443 1.00 0.41 H new ATOM 0 HA ALA A 13 1.555 -5.068 -6.519 1.00 0.47 H new ATOM 0 HB1 ALA A 13 0.243 -3.143 -5.704 1.00 0.55 H new ATOM 0 HB2 ALA A 13 -0.754 -4.607 -5.881 1.00 0.55 H new ATOM 0 HB3 ALA A 13 -0.222 -4.082 -4.265 1.00 0.55 H new ATOM 211 N LEU A 14 2.619 -4.515 -3.472 1.00 0.39 N ATOM 212 CA LEU A 14 3.696 -3.920 -2.694 1.00 0.40 C ATOM 213 C LEU A 14 5.041 -4.510 -3.113 1.00 0.39 C ATOM 214 O LEU A 14 6.022 -3.784 -3.301 1.00 0.46 O ATOM 215 CB LEU A 14 3.475 -4.173 -1.204 1.00 0.44 C ATOM 216 CG LEU A 14 4.444 -3.467 -0.272 1.00 0.43 C ATOM 217 CD1 LEU A 14 4.242 -1.969 -0.352 1.00 0.81 C ATOM 218 CD2 LEU A 14 4.289 -3.972 1.151 1.00 0.70 C ATOM 0 H LEU A 14 1.977 -5.090 -2.926 1.00 0.39 H new ATOM 0 HA LEU A 14 3.700 -2.846 -2.880 1.00 0.40 H new ATOM 0 HB2 LEU A 14 2.461 -3.866 -0.947 1.00 0.44 H new ATOM 0 HB3 LEU A 14 3.539 -5.246 -1.022 1.00 0.44 H new ATOM 0 HG LEU A 14 5.463 -3.691 -0.588 1.00 0.43 H new ATOM 0 HD11 LEU A 14 4.941 -1.471 0.320 1.00 0.81 H new ATOM 0 HD12 LEU A 14 4.418 -1.632 -1.374 1.00 0.81 H new ATOM 0 HD13 LEU A 14 3.221 -1.723 -0.060 1.00 0.81 H new ATOM 0 HD21 LEU A 14 4.993 -3.452 1.800 1.00 0.70 H new ATOM 0 HD22 LEU A 14 3.272 -3.784 1.495 1.00 0.70 H new ATOM 0 HD23 LEU A 14 4.491 -5.043 1.181 1.00 0.70 H new ATOM 230 N VAL A 15 5.065 -5.826 -3.268 1.00 0.38 N ATOM 231 CA VAL A 15 6.255 -6.561 -3.674 1.00 0.44 C ATOM 232 C VAL A 15 6.748 -6.087 -5.029 1.00 0.47 C ATOM 233 O VAL A 15 7.921 -5.729 -5.192 1.00 0.54 O ATOM 234 CB VAL A 15 5.973 -8.093 -3.743 1.00 0.51 C ATOM 235 CG1 VAL A 15 7.150 -8.852 -4.350 1.00 0.64 C ATOM 236 CG2 VAL A 15 5.682 -8.636 -2.361 1.00 0.55 C ATOM 0 H VAL A 15 4.250 -6.420 -3.114 1.00 0.38 H new ATOM 0 HA VAL A 15 7.023 -6.372 -2.923 1.00 0.44 H new ATOM 0 HB VAL A 15 5.103 -8.238 -4.384 1.00 0.51 H new ATOM 0 HG11 VAL A 15 6.919 -9.917 -4.382 1.00 0.64 H new ATOM 0 HG12 VAL A 15 7.334 -8.490 -5.361 1.00 0.64 H new ATOM 0 HG13 VAL A 15 8.039 -8.692 -3.740 1.00 0.64 H new ATOM 0 HG21 VAL A 15 5.487 -9.707 -2.424 1.00 0.55 H new ATOM 0 HG22 VAL A 15 6.541 -8.461 -1.713 1.00 0.55 H new ATOM 0 HG23 VAL A 15 4.808 -8.132 -1.949 1.00 0.55 H new ATOM 246 N GLU A 16 5.871 -6.071 -6.002 1.00 0.48 N ATOM 247 CA GLU A 16 6.290 -5.755 -7.338 1.00 0.58 C ATOM 248 C GLU A 16 6.636 -4.275 -7.523 1.00 0.59 C ATOM 249 O GLU A 16 7.416 -3.933 -8.407 1.00 0.74 O ATOM 250 CB GLU A 16 5.292 -6.232 -8.365 1.00 0.69 C ATOM 251 CG GLU A 16 4.031 -5.439 -8.473 1.00 1.08 C ATOM 252 CD GLU A 16 3.166 -5.987 -9.554 1.00 1.37 C ATOM 253 OE1 GLU A 16 3.634 -6.102 -10.689 1.00 1.75 O ATOM 254 OE2 GLU A 16 1.995 -6.275 -9.291 1.00 1.79 O ATOM 0 H GLU A 16 4.877 -6.271 -5.894 1.00 0.48 H new ATOM 0 HA GLU A 16 7.217 -6.304 -7.503 1.00 0.58 H new ATOM 0 HB2 GLU A 16 5.779 -6.237 -9.340 1.00 0.69 H new ATOM 0 HB3 GLU A 16 5.029 -7.265 -8.135 1.00 0.69 H new ATOM 0 HG2 GLU A 16 3.496 -5.462 -7.523 1.00 1.08 H new ATOM 0 HG3 GLU A 16 4.267 -4.395 -8.681 1.00 1.08 H new ATOM 261 N SER A 17 6.100 -3.419 -6.675 1.00 0.55 N ATOM 262 CA SER A 17 6.395 -2.000 -6.755 1.00 0.62 C ATOM 263 C SER A 17 7.685 -1.676 -5.994 1.00 0.66 C ATOM 264 O SER A 17 8.228 -0.585 -6.108 1.00 0.81 O ATOM 265 CB SER A 17 5.224 -1.191 -6.215 1.00 0.66 C ATOM 266 OG SER A 17 4.014 -1.553 -6.880 1.00 1.19 O ATOM 0 H SER A 17 5.460 -3.679 -5.925 1.00 0.55 H new ATOM 0 HA SER A 17 6.546 -1.729 -7.800 1.00 0.62 H new ATOM 0 HB2 SER A 17 5.121 -1.361 -5.143 1.00 0.66 H new ATOM 0 HB3 SER A 17 5.416 -0.127 -6.352 1.00 0.66 H new ATOM 0 HG SER A 17 3.505 -2.174 -6.318 1.00 1.19 H new ATOM 272 N ALA A 18 8.200 -2.667 -5.269 1.00 0.59 N ATOM 273 CA ALA A 18 9.415 -2.517 -4.467 1.00 0.69 C ATOM 274 C ALA A 18 10.672 -2.593 -5.326 1.00 0.94 C ATOM 275 O ALA A 18 11.789 -2.524 -4.823 1.00 1.31 O ATOM 276 CB ALA A 18 9.467 -3.595 -3.396 1.00 0.71 C ATOM 0 H ALA A 18 7.787 -3.598 -5.220 1.00 0.59 H new ATOM 0 HA ALA A 18 9.382 -1.532 -4.001 1.00 0.69 H new ATOM 0 HB1 ALA A 18 10.374 -3.476 -2.804 1.00 0.71 H new ATOM 0 HB2 ALA A 18 8.596 -3.506 -2.747 1.00 0.71 H new ATOM 0 HB3 ALA A 18 9.468 -4.577 -3.868 1.00 0.71 H new ATOM 282 N GLY A 19 10.494 -2.750 -6.607 1.00 0.84 N ATOM 283 CA GLY A 19 11.603 -2.843 -7.489 1.00 1.12 C ATOM 284 C GLY A 19 11.154 -3.036 -8.894 1.00 1.09 C ATOM 285 O GLY A 19 10.063 -2.588 -9.273 1.00 1.38 O ATOM 0 H GLY A 19 9.582 -2.816 -7.058 1.00 0.84 H new ATOM 0 HA2 GLY A 19 12.206 -1.938 -7.417 1.00 1.12 H new ATOM 0 HA3 GLY A 19 12.241 -3.675 -7.190 1.00 1.12 H new ATOM 289 N GLU A 20 11.940 -3.732 -9.642 1.00 1.07 N ATOM 290 CA GLU A 20 11.676 -3.979 -11.024 1.00 1.31 C ATOM 291 C GLU A 20 11.074 -5.352 -11.159 1.00 1.32 C ATOM 292 O GLU A 20 11.810 -6.343 -11.218 1.00 1.70 O ATOM 293 CB GLU A 20 12.976 -3.906 -11.817 1.00 1.70 C ATOM 294 CG GLU A 20 12.818 -4.141 -13.304 1.00 2.51 C ATOM 295 CD GLU A 20 14.136 -4.303 -13.993 1.00 3.05 C ATOM 296 OE1 GLU A 20 14.754 -3.271 -14.363 1.00 3.58 O ATOM 297 OE2 GLU A 20 14.589 -5.454 -14.190 1.00 3.30 O ATOM 0 H GLU A 20 12.804 -4.156 -9.305 1.00 1.07 H new ATOM 0 HA GLU A 20 10.985 -3.230 -11.411 1.00 1.31 H new ATOM 0 HB2 GLU A 20 13.426 -2.925 -11.663 1.00 1.70 H new ATOM 0 HB3 GLU A 20 13.673 -4.643 -11.417 1.00 1.70 H new ATOM 0 HG2 GLU A 20 12.213 -5.033 -13.467 1.00 2.51 H new ATOM 0 HG3 GLU A 20 12.279 -3.304 -13.747 1.00 2.51 H new ATOM 304 N THR A 21 9.748 -5.416 -11.142 1.00 1.59 N ATOM 305 CA THR A 21 9.024 -6.669 -11.253 1.00 1.78 C ATOM 306 C THR A 21 9.384 -7.599 -10.095 1.00 1.49 C ATOM 307 O THR A 21 10.295 -8.447 -10.180 1.00 1.79 O ATOM 308 CB THR A 21 9.274 -7.297 -12.630 1.00 2.25 C ATOM 309 OG1 THR A 21 8.881 -6.320 -13.610 1.00 2.61 O ATOM 310 CG2 THR A 21 8.463 -8.574 -12.834 1.00 2.75 C ATOM 0 H THR A 21 9.147 -4.597 -11.051 1.00 1.59 H new ATOM 0 HA THR A 21 7.952 -6.484 -11.177 1.00 1.78 H new ATOM 0 HB THR A 21 10.325 -7.571 -12.720 1.00 2.25 H new ATOM 0 HG1 THR A 21 9.027 -6.682 -14.509 1.00 2.61 H new ATOM 0 HG21 THR A 21 8.672 -8.984 -13.822 1.00 2.75 H new ATOM 0 HG22 THR A 21 8.737 -9.305 -12.073 1.00 2.75 H new ATOM 0 HG23 THR A 21 7.400 -8.347 -12.753 1.00 2.75 H new ATOM 318 N ASP A 22 8.739 -7.308 -8.980 1.00 1.18 N ATOM 319 CA ASP A 22 8.920 -8.001 -7.705 1.00 0.96 C ATOM 320 C ASP A 22 10.268 -7.654 -7.110 1.00 0.88 C ATOM 321 O ASP A 22 11.264 -8.355 -7.320 1.00 1.33 O ATOM 322 CB ASP A 22 8.724 -9.534 -7.794 1.00 1.20 C ATOM 323 CG ASP A 22 7.319 -9.992 -8.101 1.00 1.45 C ATOM 324 OD1 ASP A 22 6.660 -9.295 -8.902 1.00 2.09 O ATOM 325 OD2 ASP A 22 6.844 -11.042 -7.576 1.00 1.65 O ATOM 0 H ASP A 22 8.050 -6.558 -8.929 1.00 1.18 H new ATOM 0 HA ASP A 22 8.130 -7.647 -7.043 1.00 0.96 H new ATOM 0 HB2 ASP A 22 9.391 -9.924 -8.563 1.00 1.20 H new ATOM 0 HB3 ASP A 22 9.034 -9.978 -6.848 1.00 1.20 H new ATOM 330 N GLY A 23 10.300 -6.540 -6.402 1.00 0.62 N ATOM 331 CA GLY A 23 11.530 -6.039 -5.831 1.00 0.64 C ATOM 332 C GLY A 23 11.972 -6.860 -4.655 1.00 0.74 C ATOM 333 O GLY A 23 13.029 -7.477 -4.684 1.00 1.25 O ATOM 0 H GLY A 23 9.481 -5.964 -6.210 1.00 0.62 H new ATOM 0 HA2 GLY A 23 12.311 -6.042 -6.591 1.00 0.64 H new ATOM 0 HA3 GLY A 23 11.391 -5.003 -5.520 1.00 0.64 H new ATOM 337 N THR A 24 11.159 -6.890 -3.640 1.00 0.68 N ATOM 338 CA THR A 24 11.419 -7.663 -2.465 1.00 0.78 C ATOM 339 C THR A 24 10.079 -8.223 -2.004 1.00 0.70 C ATOM 340 O THR A 24 9.086 -7.489 -1.917 1.00 0.94 O ATOM 341 CB THR A 24 12.135 -6.810 -1.348 1.00 1.01 C ATOM 342 OG1 THR A 24 12.482 -7.638 -0.230 1.00 1.78 O ATOM 343 CG2 THR A 24 11.287 -5.631 -0.864 1.00 0.96 C ATOM 0 H THR A 24 10.283 -6.369 -3.607 1.00 0.68 H new ATOM 0 HA THR A 24 12.111 -8.477 -2.681 1.00 0.78 H new ATOM 0 HB THR A 24 13.036 -6.400 -1.804 1.00 1.01 H new ATOM 0 HG1 THR A 24 12.927 -7.095 0.454 1.00 1.78 H new ATOM 0 HG21 THR A 24 11.832 -5.082 -0.096 1.00 0.96 H new ATOM 0 HG22 THR A 24 11.074 -4.968 -1.702 1.00 0.96 H new ATOM 0 HG23 THR A 24 10.351 -6.003 -0.448 1.00 0.96 H new ATOM 351 N ASP A 25 10.013 -9.517 -1.851 1.00 0.63 N ATOM 352 CA ASP A 25 8.762 -10.164 -1.509 1.00 0.57 C ATOM 353 C ASP A 25 8.538 -10.153 -0.009 1.00 0.74 C ATOM 354 O ASP A 25 9.406 -10.555 0.765 1.00 1.73 O ATOM 355 CB ASP A 25 8.736 -11.586 -2.053 1.00 0.66 C ATOM 356 CG ASP A 25 7.370 -12.219 -1.986 1.00 1.34 C ATOM 357 OD1 ASP A 25 7.044 -12.861 -0.987 1.00 1.86 O ATOM 358 OD2 ASP A 25 6.605 -12.117 -2.976 1.00 2.00 O ATOM 0 H ASP A 25 10.806 -10.150 -1.956 1.00 0.63 H new ATOM 0 HA ASP A 25 7.948 -9.604 -1.970 1.00 0.57 H new ATOM 0 HB2 ASP A 25 9.076 -11.579 -3.088 1.00 0.66 H new ATOM 0 HB3 ASP A 25 9.441 -12.197 -1.490 1.00 0.66 H new ATOM 363 N LEU A 26 7.383 -9.686 0.394 1.00 0.53 N ATOM 364 CA LEU A 26 7.018 -9.582 1.784 1.00 0.46 C ATOM 365 C LEU A 26 6.310 -10.845 2.203 1.00 0.60 C ATOM 366 O LEU A 26 5.090 -10.884 2.370 1.00 0.86 O ATOM 367 CB LEU A 26 6.134 -8.340 2.082 1.00 0.43 C ATOM 368 CG LEU A 26 6.757 -6.933 1.896 1.00 0.42 C ATOM 369 CD1 LEU A 26 8.054 -6.793 2.666 1.00 0.71 C ATOM 370 CD2 LEU A 26 6.939 -6.561 0.429 1.00 0.79 C ATOM 0 H LEU A 26 6.658 -9.362 -0.246 1.00 0.53 H new ATOM 0 HA LEU A 26 7.934 -9.453 2.361 1.00 0.46 H new ATOM 0 HB2 LEU A 26 5.251 -8.400 1.445 1.00 0.43 H new ATOM 0 HB3 LEU A 26 5.789 -8.417 3.113 1.00 0.43 H new ATOM 0 HG LEU A 26 6.043 -6.222 2.312 1.00 0.42 H new ATOM 0 HD11 LEU A 26 8.462 -5.794 2.512 1.00 0.71 H new ATOM 0 HD12 LEU A 26 7.865 -6.948 3.728 1.00 0.71 H new ATOM 0 HD13 LEU A 26 8.769 -7.536 2.312 1.00 0.71 H new ATOM 0 HD21 LEU A 26 7.379 -5.566 0.358 1.00 0.79 H new ATOM 0 HD22 LEU A 26 7.598 -7.284 -0.051 1.00 0.79 H new ATOM 0 HD23 LEU A 26 5.970 -6.566 -0.071 1.00 0.79 H new ATOM 382 N SER A 27 7.065 -11.881 2.254 1.00 0.69 N ATOM 383 CA SER A 27 6.594 -13.178 2.630 1.00 0.87 C ATOM 384 C SER A 27 6.353 -13.306 4.149 1.00 0.86 C ATOM 385 O SER A 27 7.254 -13.668 4.920 1.00 1.38 O ATOM 386 CB SER A 27 7.569 -14.220 2.099 1.00 1.31 C ATOM 387 OG SER A 27 8.918 -13.815 2.348 1.00 1.77 O ATOM 0 H SER A 27 8.060 -11.857 2.030 1.00 0.69 H new ATOM 0 HA SER A 27 5.615 -13.346 2.182 1.00 0.87 H new ATOM 0 HB2 SER A 27 7.378 -15.182 2.575 1.00 1.31 H new ATOM 0 HB3 SER A 27 7.416 -14.358 1.029 1.00 1.31 H new ATOM 0 HG SER A 27 9.533 -14.495 2.003 1.00 1.77 H new ATOM 393 N GLY A 28 5.172 -12.924 4.577 1.00 0.85 N ATOM 394 CA GLY A 28 4.794 -13.026 5.964 1.00 1.04 C ATOM 395 C GLY A 28 3.895 -11.886 6.327 1.00 0.98 C ATOM 396 O GLY A 28 3.328 -11.253 5.433 1.00 1.37 O ATOM 0 H GLY A 28 4.448 -12.534 3.973 1.00 0.85 H new ATOM 0 HA2 GLY A 28 4.286 -13.974 6.144 1.00 1.04 H new ATOM 0 HA3 GLY A 28 5.683 -13.016 6.595 1.00 1.04 H new ATOM 400 N ASP A 29 3.724 -11.624 7.603 1.00 0.88 N ATOM 401 CA ASP A 29 2.946 -10.466 8.005 1.00 0.85 C ATOM 402 C ASP A 29 3.818 -9.239 7.867 1.00 0.73 C ATOM 403 O ASP A 29 4.886 -9.136 8.461 1.00 0.93 O ATOM 404 CB ASP A 29 2.331 -10.579 9.429 1.00 1.08 C ATOM 405 CG ASP A 29 3.322 -10.527 10.579 1.00 1.69 C ATOM 406 OD1 ASP A 29 3.982 -11.555 10.867 1.00 2.39 O ATOM 407 OD2 ASP A 29 3.475 -9.463 11.198 1.00 2.15 O ATOM 0 H ASP A 29 4.103 -12.181 8.369 1.00 0.88 H new ATOM 0 HA ASP A 29 2.081 -10.395 7.345 1.00 0.85 H new ATOM 0 HB2 ASP A 29 1.609 -9.772 9.558 1.00 1.08 H new ATOM 0 HB3 ASP A 29 1.777 -11.516 9.493 1.00 1.08 H new ATOM 412 N PHE A 30 3.402 -8.352 7.033 1.00 0.56 N ATOM 413 CA PHE A 30 4.186 -7.183 6.722 1.00 0.50 C ATOM 414 C PHE A 30 3.461 -5.912 7.106 1.00 0.41 C ATOM 415 O PHE A 30 3.897 -4.836 6.780 1.00 0.40 O ATOM 416 CB PHE A 30 4.531 -7.175 5.217 1.00 0.50 C ATOM 417 CG PHE A 30 3.325 -7.236 4.291 1.00 0.43 C ATOM 418 CD1 PHE A 30 2.784 -8.454 3.910 1.00 0.50 C ATOM 419 CD2 PHE A 30 2.738 -6.078 3.812 1.00 0.42 C ATOM 420 CE1 PHE A 30 1.691 -8.513 3.077 1.00 0.53 C ATOM 421 CE2 PHE A 30 1.642 -6.131 2.978 1.00 0.45 C ATOM 422 CZ PHE A 30 1.117 -7.350 2.610 1.00 0.50 C ATOM 0 H PHE A 30 2.510 -8.406 6.541 1.00 0.56 H new ATOM 0 HA PHE A 30 5.107 -7.223 7.304 1.00 0.50 H new ATOM 0 HB2 PHE A 30 5.100 -6.273 4.993 1.00 0.50 H new ATOM 0 HB3 PHE A 30 5.181 -8.023 5.002 1.00 0.50 H new ATOM 0 HD1 PHE A 30 3.227 -9.370 4.272 1.00 0.50 H new ATOM 0 HD2 PHE A 30 3.145 -5.119 4.096 1.00 0.42 H new ATOM 0 HE1 PHE A 30 1.283 -9.470 2.789 1.00 0.53 H new ATOM 0 HE2 PHE A 30 1.195 -5.218 2.613 1.00 0.45 H new ATOM 0 HZ PHE A 30 0.258 -7.395 1.957 1.00 0.50 H new ATOM 432 N LEU A 31 2.398 -6.043 7.857 1.00 0.43 N ATOM 433 CA LEU A 31 1.557 -4.903 8.188 1.00 0.44 C ATOM 434 C LEU A 31 2.244 -3.967 9.179 1.00 0.52 C ATOM 435 O LEU A 31 2.044 -2.753 9.134 1.00 0.66 O ATOM 436 CB LEU A 31 0.169 -5.342 8.717 1.00 0.52 C ATOM 437 CG LEU A 31 -0.777 -6.085 7.736 1.00 0.68 C ATOM 438 CD1 LEU A 31 -0.985 -5.294 6.453 1.00 0.88 C ATOM 439 CD2 LEU A 31 -0.305 -7.509 7.437 1.00 1.47 C ATOM 0 H LEU A 31 2.087 -6.928 8.256 1.00 0.43 H new ATOM 0 HA LEU A 31 1.397 -4.352 7.261 1.00 0.44 H new ATOM 0 HB2 LEU A 31 0.328 -5.987 9.581 1.00 0.52 H new ATOM 0 HB3 LEU A 31 -0.350 -4.453 9.074 1.00 0.52 H new ATOM 0 HG LEU A 31 -1.741 -6.168 8.238 1.00 0.68 H new ATOM 0 HD11 LEU A 31 -1.653 -5.845 5.790 1.00 0.88 H new ATOM 0 HD12 LEU A 31 -1.426 -4.326 6.690 1.00 0.88 H new ATOM 0 HD13 LEU A 31 -0.025 -5.144 5.958 1.00 0.88 H new ATOM 0 HD21 LEU A 31 -1.001 -7.985 6.746 1.00 1.47 H new ATOM 0 HD22 LEU A 31 0.687 -7.477 6.988 1.00 1.47 H new ATOM 0 HD23 LEU A 31 -0.265 -8.081 8.364 1.00 1.47 H new ATOM 451 N ASP A 32 3.058 -4.539 10.051 1.00 0.60 N ATOM 452 CA ASP A 32 3.804 -3.765 11.058 1.00 0.84 C ATOM 453 C ASP A 32 5.192 -3.442 10.576 1.00 0.71 C ATOM 454 O ASP A 32 5.911 -2.660 11.206 1.00 0.85 O ATOM 455 CB ASP A 32 3.921 -4.525 12.388 1.00 1.20 C ATOM 456 CG ASP A 32 2.611 -4.724 13.081 1.00 1.57 C ATOM 457 OD1 ASP A 32 2.122 -3.776 13.763 1.00 2.05 O ATOM 458 OD2 ASP A 32 2.032 -5.828 12.982 1.00 2.21 O ATOM 0 H ASP A 32 3.227 -5.544 10.090 1.00 0.60 H new ATOM 0 HA ASP A 32 3.242 -2.845 11.216 1.00 0.84 H new ATOM 0 HB2 ASP A 32 4.376 -5.498 12.202 1.00 1.20 H new ATOM 0 HB3 ASP A 32 4.594 -3.980 13.050 1.00 1.20 H new ATOM 463 N LEU A 33 5.569 -4.045 9.469 1.00 0.55 N ATOM 464 CA LEU A 33 6.873 -3.887 8.904 1.00 0.52 C ATOM 465 C LEU A 33 6.919 -2.529 8.217 1.00 0.51 C ATOM 466 O LEU A 33 6.195 -2.286 7.255 1.00 0.77 O ATOM 467 CB LEU A 33 7.115 -5.043 7.928 1.00 0.60 C ATOM 468 CG LEU A 33 8.523 -5.241 7.425 1.00 0.84 C ATOM 469 CD1 LEU A 33 9.493 -5.460 8.583 1.00 1.48 C ATOM 470 CD2 LEU A 33 8.566 -6.422 6.469 1.00 1.44 C ATOM 0 H LEU A 33 4.961 -4.667 8.935 1.00 0.55 H new ATOM 0 HA LEU A 33 7.660 -3.916 9.658 1.00 0.52 H new ATOM 0 HB2 LEU A 33 6.797 -5.966 8.413 1.00 0.60 H new ATOM 0 HB3 LEU A 33 6.466 -4.897 7.065 1.00 0.60 H new ATOM 0 HG LEU A 33 8.831 -4.339 6.896 1.00 0.84 H new ATOM 0 HD11 LEU A 33 10.501 -5.600 8.192 1.00 1.48 H new ATOM 0 HD12 LEU A 33 9.476 -4.591 9.241 1.00 1.48 H new ATOM 0 HD13 LEU A 33 9.195 -6.346 9.144 1.00 1.48 H new ATOM 0 HD21 LEU A 33 9.585 -6.561 6.108 1.00 1.44 H new ATOM 0 HD22 LEU A 33 8.239 -7.323 6.988 1.00 1.44 H new ATOM 0 HD23 LEU A 33 7.905 -6.230 5.624 1.00 1.44 H new ATOM 482 N ARG A 34 7.736 -1.654 8.739 1.00 0.35 N ATOM 483 CA ARG A 34 7.753 -0.275 8.307 1.00 0.37 C ATOM 484 C ARG A 34 8.505 -0.081 7.011 1.00 0.37 C ATOM 485 O ARG A 34 9.550 -0.698 6.771 1.00 0.49 O ATOM 486 CB ARG A 34 8.308 0.626 9.399 1.00 0.44 C ATOM 487 CG ARG A 34 7.538 0.531 10.702 1.00 0.53 C ATOM 488 CD ARG A 34 8.065 1.500 11.731 1.00 0.95 C ATOM 489 NE ARG A 34 7.843 2.897 11.339 1.00 1.56 N ATOM 490 CZ ARG A 34 8.670 3.910 11.607 1.00 2.31 C ATOM 491 NH1 ARG A 34 9.858 3.673 12.161 1.00 2.63 N ATOM 492 NH2 ARG A 34 8.312 5.151 11.299 1.00 3.28 N ATOM 0 H ARG A 34 8.409 -1.872 9.474 1.00 0.35 H new ATOM 0 HA ARG A 34 6.719 0.009 8.113 1.00 0.37 H new ATOM 0 HB2 ARG A 34 9.351 0.365 9.581 1.00 0.44 H new ATOM 0 HB3 ARG A 34 8.294 1.659 9.051 1.00 0.44 H new ATOM 0 HG2 ARG A 34 6.483 0.734 10.517 1.00 0.53 H new ATOM 0 HG3 ARG A 34 7.604 -0.485 11.091 1.00 0.53 H new ATOM 0 HD2 ARG A 34 7.579 1.311 12.688 1.00 0.95 H new ATOM 0 HD3 ARG A 34 9.132 1.330 11.876 1.00 0.95 H new ATOM 0 HE ARG A 34 6.990 3.110 10.821 1.00 1.56 H new ATOM 0 HH11 ARG A 34 10.137 2.717 12.381 1.00 2.63 H new ATOM 0 HH12 ARG A 34 10.489 4.448 12.365 1.00 2.63 H new ATOM 0 HH21 ARG A 34 7.408 5.327 10.860 1.00 3.28 H new ATOM 0 HH22 ARG A 34 8.941 5.928 11.502 1.00 3.28 H new ATOM 506 N PHE A 35 7.985 0.808 6.194 1.00 0.32 N ATOM 507 CA PHE A 35 8.539 1.110 4.896 1.00 0.35 C ATOM 508 C PHE A 35 9.975 1.597 4.945 1.00 0.46 C ATOM 509 O PHE A 35 10.816 1.104 4.195 1.00 0.53 O ATOM 510 CB PHE A 35 7.633 2.058 4.112 1.00 0.33 C ATOM 511 CG PHE A 35 6.375 1.388 3.650 1.00 0.34 C ATOM 512 CD1 PHE A 35 6.442 0.229 2.917 1.00 0.43 C ATOM 513 CD2 PHE A 35 5.142 1.893 3.966 1.00 0.37 C ATOM 514 CE1 PHE A 35 5.306 -0.409 2.499 1.00 0.52 C ATOM 515 CE2 PHE A 35 3.991 1.258 3.555 1.00 0.44 C ATOM 516 CZ PHE A 35 4.075 0.104 2.819 1.00 0.53 C ATOM 0 H PHE A 35 7.151 1.350 6.419 1.00 0.32 H new ATOM 0 HA PHE A 35 8.578 0.164 4.355 1.00 0.35 H new ATOM 0 HB2 PHE A 35 7.378 2.914 4.737 1.00 0.33 H new ATOM 0 HB3 PHE A 35 8.175 2.444 3.249 1.00 0.33 H new ATOM 0 HD1 PHE A 35 7.407 -0.186 2.666 1.00 0.43 H new ATOM 0 HD2 PHE A 35 5.071 2.802 4.545 1.00 0.37 H new ATOM 0 HE1 PHE A 35 5.379 -1.316 1.917 1.00 0.52 H new ATOM 0 HE2 PHE A 35 3.025 1.668 3.812 1.00 0.44 H new ATOM 0 HZ PHE A 35 3.176 -0.398 2.493 1.00 0.53 H new ATOM 526 N GLU A 36 10.281 2.511 5.847 1.00 0.59 N ATOM 527 CA GLU A 36 11.651 3.001 5.968 1.00 0.80 C ATOM 528 C GLU A 36 12.635 1.885 6.339 1.00 0.82 C ATOM 529 O GLU A 36 13.817 1.970 6.027 1.00 0.94 O ATOM 530 CB GLU A 36 11.764 4.182 6.935 1.00 1.02 C ATOM 531 CG GLU A 36 11.286 3.920 8.352 1.00 1.13 C ATOM 532 CD GLU A 36 11.536 5.109 9.241 1.00 1.46 C ATOM 533 OE1 GLU A 36 10.860 6.143 9.088 1.00 1.87 O ATOM 534 OE2 GLU A 36 12.366 5.016 10.139 1.00 1.95 O ATOM 0 H GLU A 36 9.616 2.926 6.499 1.00 0.59 H new ATOM 0 HA GLU A 36 11.930 3.366 4.979 1.00 0.80 H new ATOM 0 HB2 GLU A 36 12.807 4.497 6.975 1.00 1.02 H new ATOM 0 HB3 GLU A 36 11.195 5.017 6.528 1.00 1.02 H new ATOM 0 HG2 GLU A 36 10.221 3.688 8.342 1.00 1.13 H new ATOM 0 HG3 GLU A 36 11.799 3.047 8.756 1.00 1.13 H new ATOM 541 N ASP A 37 12.133 0.828 6.954 1.00 0.76 N ATOM 542 CA ASP A 37 12.978 -0.289 7.333 1.00 0.84 C ATOM 543 C ASP A 37 13.251 -1.183 6.137 1.00 0.79 C ATOM 544 O ASP A 37 14.387 -1.581 5.905 1.00 0.97 O ATOM 545 CB ASP A 37 12.371 -1.101 8.479 1.00 0.93 C ATOM 546 CG ASP A 37 13.224 -2.302 8.845 1.00 1.26 C ATOM 547 OD1 ASP A 37 14.337 -2.120 9.380 1.00 1.31 O ATOM 548 OD2 ASP A 37 12.788 -3.448 8.633 1.00 1.98 O ATOM 0 H ASP A 37 11.149 0.721 7.200 1.00 0.76 H new ATOM 0 HA ASP A 37 13.922 0.124 7.688 1.00 0.84 H new ATOM 0 HB2 ASP A 37 12.254 -0.461 9.353 1.00 0.93 H new ATOM 0 HB3 ASP A 37 11.374 -1.438 8.195 1.00 0.93 H new ATOM 553 N ILE A 38 12.226 -1.431 5.321 1.00 0.62 N ATOM 554 CA ILE A 38 12.368 -2.319 4.153 1.00 0.62 C ATOM 555 C ILE A 38 12.931 -1.596 2.924 1.00 0.63 C ATOM 556 O ILE A 38 12.866 -2.106 1.799 1.00 0.69 O ATOM 557 CB ILE A 38 11.048 -3.062 3.777 1.00 0.63 C ATOM 558 CG1 ILE A 38 9.919 -2.077 3.437 1.00 0.55 C ATOM 559 CG2 ILE A 38 10.625 -3.981 4.906 1.00 0.72 C ATOM 560 CD1 ILE A 38 8.629 -2.752 3.002 1.00 0.65 C ATOM 0 H ILE A 38 11.293 -1.036 5.440 1.00 0.62 H new ATOM 0 HA ILE A 38 13.091 -3.071 4.468 1.00 0.62 H new ATOM 0 HB ILE A 38 11.244 -3.658 2.886 1.00 0.63 H new ATOM 0 HG12 ILE A 38 9.717 -1.455 4.309 1.00 0.55 H new ATOM 0 HG13 ILE A 38 10.256 -1.412 2.642 1.00 0.55 H new ATOM 0 HG21 ILE A 38 9.703 -4.494 4.632 1.00 0.72 H new ATOM 0 HG22 ILE A 38 11.408 -4.716 5.089 1.00 0.72 H new ATOM 0 HG23 ILE A 38 10.459 -3.395 5.810 1.00 0.72 H new ATOM 0 HD11 ILE A 38 7.879 -1.993 2.779 1.00 0.65 H new ATOM 0 HD12 ILE A 38 8.815 -3.352 2.111 1.00 0.65 H new ATOM 0 HD13 ILE A 38 8.267 -3.396 3.804 1.00 0.65 H new ATOM 572 N GLY A 39 13.543 -0.451 3.162 1.00 0.66 N ATOM 573 CA GLY A 39 14.143 0.328 2.102 1.00 0.76 C ATOM 574 C GLY A 39 13.107 0.845 1.141 1.00 0.64 C ATOM 575 O GLY A 39 13.289 0.799 -0.081 1.00 0.74 O ATOM 0 H GLY A 39 13.636 -0.039 4.090 1.00 0.66 H new ATOM 0 HA2 GLY A 39 14.692 1.166 2.531 1.00 0.76 H new ATOM 0 HA3 GLY A 39 14.866 -0.285 1.564 1.00 0.76 H new ATOM 579 N TYR A 40 12.013 1.297 1.678 1.00 0.50 N ATOM 580 CA TYR A 40 10.940 1.785 0.882 1.00 0.41 C ATOM 581 C TYR A 40 10.866 3.279 0.994 1.00 0.40 C ATOM 582 O TYR A 40 10.761 3.828 2.095 1.00 0.57 O ATOM 583 CB TYR A 40 9.630 1.188 1.354 1.00 0.43 C ATOM 584 CG TYR A 40 8.796 0.612 0.270 1.00 0.41 C ATOM 585 CD1 TYR A 40 9.144 -0.597 -0.278 1.00 0.67 C ATOM 586 CD2 TYR A 40 7.662 1.264 -0.211 1.00 0.65 C ATOM 587 CE1 TYR A 40 8.408 -1.155 -1.284 1.00 0.99 C ATOM 588 CE2 TYR A 40 6.913 0.703 -1.219 1.00 0.97 C ATOM 589 CZ TYR A 40 7.293 -0.504 -1.757 1.00 1.10 C ATOM 590 OH TYR A 40 6.561 -1.049 -2.780 1.00 1.52 O ATOM 0 H TYR A 40 11.845 1.335 2.683 1.00 0.50 H new ATOM 0 HA TYR A 40 11.115 1.501 -0.156 1.00 0.41 H new ATOM 0 HB2 TYR A 40 9.842 0.409 2.086 1.00 0.43 H new ATOM 0 HB3 TYR A 40 9.056 1.960 1.867 1.00 0.43 H new ATOM 0 HD1 TYR A 40 10.015 -1.116 0.093 1.00 0.67 H new ATOM 0 HD2 TYR A 40 7.370 2.215 0.210 1.00 0.65 H new ATOM 0 HE1 TYR A 40 8.701 -2.105 -1.707 1.00 0.99 H new ATOM 0 HE2 TYR A 40 6.031 1.208 -1.586 1.00 0.97 H new ATOM 0 HH TYR A 40 6.568 -2.026 -2.703 1.00 1.52 H new ATOM 600 N ASP A 41 10.979 3.929 -0.112 1.00 0.45 N ATOM 601 CA ASP A 41 10.770 5.350 -0.168 1.00 0.57 C ATOM 602 C ASP A 41 9.369 5.623 -0.575 1.00 0.46 C ATOM 603 O ASP A 41 8.656 4.723 -1.056 1.00 0.44 O ATOM 604 CB ASP A 41 11.712 6.064 -1.140 1.00 0.78 C ATOM 605 CG ASP A 41 13.044 6.400 -0.553 1.00 1.35 C ATOM 606 OD1 ASP A 41 13.144 7.346 0.245 1.00 1.88 O ATOM 607 OD2 ASP A 41 14.014 5.669 -0.828 1.00 2.04 O ATOM 0 H ASP A 41 11.218 3.500 -1.006 1.00 0.45 H new ATOM 0 HA ASP A 41 10.980 5.737 0.829 1.00 0.57 H new ATOM 0 HB2 ASP A 41 11.861 5.433 -2.016 1.00 0.78 H new ATOM 0 HB3 ASP A 41 11.236 6.982 -1.485 1.00 0.78 H new ATOM 612 N SER A 42 8.979 6.851 -0.429 1.00 0.46 N ATOM 613 CA SER A 42 7.673 7.300 -0.797 1.00 0.47 C ATOM 614 C SER A 42 7.423 7.153 -2.296 1.00 0.45 C ATOM 615 O SER A 42 6.299 7.041 -2.706 1.00 0.49 O ATOM 616 CB SER A 42 7.506 8.724 -0.339 1.00 0.66 C ATOM 617 OG SER A 42 8.731 9.463 -0.646 1.00 1.03 O ATOM 0 H SER A 42 9.573 7.585 -0.042 1.00 0.46 H new ATOM 0 HA SER A 42 6.927 6.675 -0.307 1.00 0.47 H new ATOM 0 HB2 SER A 42 6.653 9.184 -0.838 1.00 0.66 H new ATOM 0 HB3 SER A 42 7.304 8.755 0.732 1.00 0.66 H new ATOM 622 N LEU A 43 8.495 7.108 -3.090 1.00 0.51 N ATOM 623 CA LEU A 43 8.381 6.927 -4.537 1.00 0.63 C ATOM 624 C LEU A 43 7.680 5.580 -4.805 1.00 0.56 C ATOM 625 O LEU A 43 6.609 5.536 -5.424 1.00 0.61 O ATOM 626 CB LEU A 43 9.795 6.971 -5.184 1.00 0.82 C ATOM 627 CG LEU A 43 9.904 7.188 -6.726 1.00 1.11 C ATOM 628 CD1 LEU A 43 11.361 7.322 -7.123 1.00 1.63 C ATOM 629 CD2 LEU A 43 9.263 6.057 -7.533 1.00 1.86 C ATOM 0 H LEU A 43 9.454 7.195 -2.753 1.00 0.51 H new ATOM 0 HA LEU A 43 7.790 7.728 -4.981 1.00 0.63 H new ATOM 0 HB2 LEU A 43 10.357 7.768 -4.697 1.00 0.82 H new ATOM 0 HB3 LEU A 43 10.298 6.034 -4.945 1.00 0.82 H new ATOM 0 HG LEU A 43 9.357 8.102 -6.956 1.00 1.11 H new ATOM 0 HD11 LEU A 43 11.432 7.473 -8.200 1.00 1.63 H new ATOM 0 HD12 LEU A 43 11.802 8.175 -6.607 1.00 1.63 H new ATOM 0 HD13 LEU A 43 11.898 6.414 -6.848 1.00 1.63 H new ATOM 0 HD21 LEU A 43 9.370 6.264 -8.598 1.00 1.86 H new ATOM 0 HD22 LEU A 43 9.757 5.115 -7.295 1.00 1.86 H new ATOM 0 HD23 LEU A 43 8.205 5.985 -7.282 1.00 1.86 H new ATOM 641 N ALA A 44 8.265 4.497 -4.297 1.00 0.50 N ATOM 642 CA ALA A 44 7.684 3.164 -4.456 1.00 0.48 C ATOM 643 C ALA A 44 6.378 3.037 -3.669 1.00 0.41 C ATOM 644 O ALA A 44 5.496 2.242 -4.016 1.00 0.47 O ATOM 645 CB ALA A 44 8.671 2.089 -4.034 1.00 0.51 C ATOM 0 H ALA A 44 9.140 4.515 -3.772 1.00 0.50 H new ATOM 0 HA ALA A 44 7.457 3.022 -5.513 1.00 0.48 H new ATOM 0 HB1 ALA A 44 8.216 1.107 -4.161 1.00 0.51 H new ATOM 0 HB2 ALA A 44 9.568 2.156 -4.650 1.00 0.51 H new ATOM 0 HB3 ALA A 44 8.939 2.232 -2.987 1.00 0.51 H new ATOM 651 N LEU A 45 6.254 3.818 -2.613 1.00 0.34 N ATOM 652 CA LEU A 45 5.043 3.823 -1.822 1.00 0.31 C ATOM 653 C LEU A 45 3.886 4.434 -2.623 1.00 0.32 C ATOM 654 O LEU A 45 2.790 3.876 -2.649 1.00 0.34 O ATOM 655 CB LEU A 45 5.268 4.531 -0.480 1.00 0.29 C ATOM 656 CG LEU A 45 4.078 4.590 0.480 1.00 0.33 C ATOM 657 CD1 LEU A 45 3.489 3.204 0.701 1.00 0.86 C ATOM 658 CD2 LEU A 45 4.519 5.178 1.808 1.00 0.86 C ATOM 0 H LEU A 45 6.978 4.457 -2.285 1.00 0.34 H new ATOM 0 HA LEU A 45 4.767 2.795 -1.589 1.00 0.31 H new ATOM 0 HB2 LEU A 45 6.092 4.034 0.032 1.00 0.29 H new ATOM 0 HB3 LEU A 45 5.589 5.552 -0.685 1.00 0.29 H new ATOM 0 HG LEU A 45 3.310 5.224 0.037 1.00 0.33 H new ATOM 0 HD11 LEU A 45 2.645 3.273 1.387 1.00 0.86 H new ATOM 0 HD12 LEU A 45 3.150 2.796 -0.252 1.00 0.86 H new ATOM 0 HD13 LEU A 45 4.250 2.549 1.126 1.00 0.86 H new ATOM 0 HD21 LEU A 45 3.668 5.218 2.489 1.00 0.86 H new ATOM 0 HD22 LEU A 45 5.301 4.554 2.241 1.00 0.86 H new ATOM 0 HD23 LEU A 45 4.905 6.185 1.650 1.00 0.86 H new ATOM 670 N MET A 46 4.157 5.546 -3.310 1.00 0.35 N ATOM 671 CA MET A 46 3.179 6.180 -4.206 1.00 0.39 C ATOM 672 C MET A 46 2.807 5.212 -5.284 1.00 0.41 C ATOM 673 O MET A 46 1.651 5.019 -5.575 1.00 0.46 O ATOM 674 CB MET A 46 3.755 7.409 -4.895 1.00 0.46 C ATOM 675 CG MET A 46 4.060 8.581 -4.017 1.00 0.50 C ATOM 676 SD MET A 46 2.601 9.276 -3.198 1.00 0.85 S ATOM 677 CE MET A 46 1.572 9.706 -4.604 1.00 1.73 C ATOM 0 H MET A 46 5.053 6.032 -3.264 1.00 0.35 H new ATOM 0 HA MET A 46 2.322 6.472 -3.598 1.00 0.39 H new ATOM 0 HB2 MET A 46 4.673 7.116 -5.405 1.00 0.46 H new ATOM 0 HB3 MET A 46 3.052 7.731 -5.663 1.00 0.46 H new ATOM 0 HG2 MET A 46 4.782 8.278 -3.258 1.00 0.50 H new ATOM 0 HG3 MET A 46 4.535 9.358 -4.616 1.00 0.50 H new ATOM 0 HE1 MET A 46 0.796 10.403 -4.287 1.00 1.73 H new ATOM 0 HE2 MET A 46 2.186 10.172 -5.375 1.00 1.73 H new ATOM 0 HE3 MET A 46 1.109 8.805 -5.005 1.00 1.73 H new ATOM 687 N GLU A 47 3.827 4.619 -5.863 1.00 0.40 N ATOM 688 CA GLU A 47 3.725 3.617 -6.907 1.00 0.44 C ATOM 689 C GLU A 47 2.694 2.531 -6.522 1.00 0.42 C ATOM 690 O GLU A 47 1.758 2.245 -7.283 1.00 0.50 O ATOM 691 CB GLU A 47 5.123 3.045 -7.078 1.00 0.49 C ATOM 692 CG GLU A 47 5.275 1.884 -8.053 1.00 0.71 C ATOM 693 CD GLU A 47 4.954 2.222 -9.480 1.00 0.88 C ATOM 694 OE1 GLU A 47 5.868 2.620 -10.219 1.00 1.63 O ATOM 695 OE2 GLU A 47 3.803 2.034 -9.901 1.00 1.43 O ATOM 0 H GLU A 47 4.793 4.829 -5.610 1.00 0.40 H new ATOM 0 HA GLU A 47 3.371 4.042 -7.846 1.00 0.44 H new ATOM 0 HB2 GLU A 47 5.782 3.850 -7.403 1.00 0.49 H new ATOM 0 HB3 GLU A 47 5.478 2.717 -6.101 1.00 0.49 H new ATOM 0 HG2 GLU A 47 6.299 1.515 -8.002 1.00 0.71 H new ATOM 0 HG3 GLU A 47 4.627 1.069 -7.731 1.00 0.71 H new ATOM 702 N THR A 48 2.850 1.990 -5.332 1.00 0.38 N ATOM 703 CA THR A 48 1.935 1.011 -4.792 1.00 0.38 C ATOM 704 C THR A 48 0.533 1.648 -4.574 1.00 0.37 C ATOM 705 O THR A 48 -0.468 1.192 -5.158 1.00 0.41 O ATOM 706 CB THR A 48 2.489 0.494 -3.443 1.00 0.39 C ATOM 707 OG1 THR A 48 3.819 -0.011 -3.641 1.00 0.47 O ATOM 708 CG2 THR A 48 1.612 -0.626 -2.891 1.00 0.42 C ATOM 0 H THR A 48 3.623 2.221 -4.708 1.00 0.38 H new ATOM 0 HA THR A 48 1.836 0.183 -5.494 1.00 0.38 H new ATOM 0 HB THR A 48 2.497 1.319 -2.731 1.00 0.39 H new ATOM 0 HG1 THR A 48 4.441 0.739 -3.745 1.00 0.47 H new ATOM 0 HG21 THR A 48 2.021 -0.974 -1.942 1.00 0.42 H new ATOM 0 HG22 THR A 48 0.600 -0.252 -2.735 1.00 0.42 H new ATOM 0 HG23 THR A 48 1.588 -1.453 -3.601 1.00 0.42 H new ATOM 716 N ALA A 49 0.492 2.703 -3.757 1.00 0.35 N ATOM 717 CA ALA A 49 -0.746 3.380 -3.362 1.00 0.38 C ATOM 718 C ALA A 49 -1.588 3.830 -4.550 1.00 0.40 C ATOM 719 O ALA A 49 -2.738 3.431 -4.668 1.00 0.42 O ATOM 720 CB ALA A 49 -0.433 4.573 -2.470 1.00 0.42 C ATOM 0 H ALA A 49 1.329 3.117 -3.346 1.00 0.35 H new ATOM 0 HA ALA A 49 -1.337 2.648 -2.812 1.00 0.38 H new ATOM 0 HB1 ALA A 49 -1.362 5.067 -2.184 1.00 0.42 H new ATOM 0 HB2 ALA A 49 0.087 4.232 -1.575 1.00 0.42 H new ATOM 0 HB3 ALA A 49 0.200 5.276 -3.012 1.00 0.42 H new ATOM 726 N ALA A 50 -0.986 4.602 -5.447 1.00 0.43 N ATOM 727 CA ALA A 50 -1.675 5.207 -6.590 1.00 0.48 C ATOM 728 C ALA A 50 -2.316 4.165 -7.482 1.00 0.47 C ATOM 729 O ALA A 50 -3.445 4.347 -7.965 1.00 0.51 O ATOM 730 CB ALA A 50 -0.711 6.067 -7.392 1.00 0.58 C ATOM 0 H ALA A 50 0.007 4.831 -5.404 1.00 0.43 H new ATOM 0 HA ALA A 50 -2.474 5.835 -6.195 1.00 0.48 H new ATOM 0 HB1 ALA A 50 -1.236 6.510 -8.238 1.00 0.58 H new ATOM 0 HB2 ALA A 50 -0.314 6.858 -6.756 1.00 0.58 H new ATOM 0 HB3 ALA A 50 0.110 5.450 -7.757 1.00 0.58 H new ATOM 736 N ARG A 51 -1.611 3.063 -7.664 1.00 0.46 N ATOM 737 CA ARG A 51 -2.084 1.964 -8.474 1.00 0.51 C ATOM 738 C ARG A 51 -3.347 1.389 -7.863 1.00 0.49 C ATOM 739 O ARG A 51 -4.350 1.210 -8.546 1.00 0.62 O ATOM 740 CB ARG A 51 -1.008 0.893 -8.556 1.00 0.57 C ATOM 741 CG ARG A 51 -1.388 -0.336 -9.351 1.00 0.79 C ATOM 742 CD ARG A 51 -0.260 -1.327 -9.311 1.00 0.80 C ATOM 743 NE ARG A 51 -0.568 -2.589 -9.976 1.00 1.38 N ATOM 744 CZ ARG A 51 0.138 -3.700 -9.798 1.00 1.81 C ATOM 745 NH1 ARG A 51 1.111 -3.719 -8.906 1.00 1.82 N ATOM 746 NH2 ARG A 51 -0.113 -4.797 -10.498 1.00 2.77 N ATOM 0 H ARG A 51 -0.691 2.908 -7.251 1.00 0.46 H new ATOM 0 HA ARG A 51 -2.307 2.321 -9.479 1.00 0.51 H new ATOM 0 HB2 ARG A 51 -0.114 1.331 -8.999 1.00 0.57 H new ATOM 0 HB3 ARG A 51 -0.745 0.585 -7.544 1.00 0.57 H new ATOM 0 HG2 ARG A 51 -2.293 -0.783 -8.940 1.00 0.79 H new ATOM 0 HG3 ARG A 51 -1.608 -0.061 -10.383 1.00 0.79 H new ATOM 0 HD2 ARG A 51 0.619 -0.884 -9.780 1.00 0.80 H new ATOM 0 HD3 ARG A 51 -0.000 -1.527 -8.272 1.00 0.80 H new ATOM 0 HE ARG A 51 -1.366 -2.620 -10.610 1.00 1.38 H new ATOM 0 HH11 ARG A 51 1.317 -2.884 -8.358 1.00 1.82 H new ATOM 0 HH12 ARG A 51 1.657 -4.569 -8.765 1.00 1.82 H new ATOM 0 HH21 ARG A 51 -0.862 -4.800 -11.191 1.00 2.77 H new ATOM 0 HH22 ARG A 51 0.443 -5.638 -10.344 1.00 2.77 H new ATOM 760 N LEU A 52 -3.295 1.145 -6.567 1.00 0.41 N ATOM 761 CA LEU A 52 -4.420 0.591 -5.845 1.00 0.40 C ATOM 762 C LEU A 52 -5.571 1.583 -5.774 1.00 0.37 C ATOM 763 O LEU A 52 -6.736 1.186 -5.893 1.00 0.41 O ATOM 764 CB LEU A 52 -4.003 0.137 -4.444 1.00 0.39 C ATOM 765 CG LEU A 52 -2.991 -1.013 -4.387 1.00 0.46 C ATOM 766 CD1 LEU A 52 -2.625 -1.328 -2.947 1.00 0.49 C ATOM 767 CD2 LEU A 52 -3.549 -2.255 -5.079 1.00 0.56 C ATOM 0 H LEU A 52 -2.474 1.325 -5.989 1.00 0.41 H new ATOM 0 HA LEU A 52 -4.768 -0.284 -6.394 1.00 0.40 H new ATOM 0 HB2 LEU A 52 -3.582 0.993 -3.916 1.00 0.39 H new ATOM 0 HB3 LEU A 52 -4.898 -0.165 -3.899 1.00 0.39 H new ATOM 0 HG LEU A 52 -2.089 -0.702 -4.914 1.00 0.46 H new ATOM 0 HD11 LEU A 52 -1.906 -2.147 -2.925 1.00 0.49 H new ATOM 0 HD12 LEU A 52 -2.185 -0.446 -2.482 1.00 0.49 H new ATOM 0 HD13 LEU A 52 -3.521 -1.618 -2.399 1.00 0.49 H new ATOM 0 HD21 LEU A 52 -2.816 -3.060 -5.028 1.00 0.56 H new ATOM 0 HD22 LEU A 52 -4.467 -2.568 -4.581 1.00 0.56 H new ATOM 0 HD23 LEU A 52 -3.763 -2.025 -6.123 1.00 0.56 H new ATOM 779 N GLU A 53 -5.244 2.870 -5.607 1.00 0.37 N ATOM 780 CA GLU A 53 -6.252 3.911 -5.559 1.00 0.38 C ATOM 781 C GLU A 53 -7.064 3.936 -6.821 1.00 0.40 C ATOM 782 O GLU A 53 -8.265 3.700 -6.802 1.00 0.44 O ATOM 783 CB GLU A 53 -5.687 5.302 -5.451 1.00 0.46 C ATOM 784 CG GLU A 53 -4.920 5.698 -4.242 1.00 0.64 C ATOM 785 CD GLU A 53 -4.396 7.103 -4.461 1.00 1.43 C ATOM 786 OE1 GLU A 53 -5.178 8.069 -4.317 1.00 1.52 O ATOM 787 OE2 GLU A 53 -3.250 7.262 -4.890 1.00 2.19 O ATOM 0 H GLU A 53 -4.286 3.206 -5.504 1.00 0.37 H new ATOM 0 HA GLU A 53 -6.837 3.665 -4.673 1.00 0.38 H new ATOM 0 HB2 GLU A 53 -5.037 5.456 -6.313 1.00 0.46 H new ATOM 0 HB3 GLU A 53 -6.519 5.999 -5.550 1.00 0.46 H new ATOM 0 HG2 GLU A 53 -5.556 5.662 -3.358 1.00 0.64 H new ATOM 0 HG3 GLU A 53 -4.096 5.006 -4.070 1.00 0.64 H new ATOM 794 N SER A 54 -6.384 4.203 -7.920 1.00 0.44 N ATOM 795 CA SER A 54 -7.009 4.402 -9.201 1.00 0.51 C ATOM 796 C SER A 54 -7.672 3.133 -9.717 1.00 0.51 C ATOM 797 O SER A 54 -8.639 3.199 -10.473 1.00 0.58 O ATOM 798 CB SER A 54 -5.979 4.928 -10.178 1.00 0.61 C ATOM 799 OG SER A 54 -5.329 6.089 -9.641 1.00 1.18 O ATOM 0 H SER A 54 -5.368 4.288 -7.942 1.00 0.44 H new ATOM 0 HA SER A 54 -7.807 5.136 -9.090 1.00 0.51 H new ATOM 0 HB2 SER A 54 -5.240 4.155 -10.389 1.00 0.61 H new ATOM 0 HB3 SER A 54 -6.459 5.177 -11.124 1.00 0.61 H new ATOM 0 HG SER A 54 -4.613 5.811 -9.032 1.00 1.18 H new ATOM 805 N ARG A 55 -7.177 1.986 -9.270 1.00 0.49 N ATOM 806 CA ARG A 55 -7.738 0.700 -9.649 1.00 0.53 C ATOM 807 C ARG A 55 -9.167 0.570 -9.103 1.00 0.54 C ATOM 808 O ARG A 55 -10.016 -0.071 -9.707 1.00 0.67 O ATOM 809 CB ARG A 55 -6.848 -0.437 -9.111 1.00 0.60 C ATOM 810 CG ARG A 55 -7.245 -1.840 -9.540 1.00 0.76 C ATOM 811 CD ARG A 55 -6.299 -2.885 -8.952 1.00 0.93 C ATOM 812 NE ARG A 55 -6.642 -4.249 -9.386 1.00 1.46 N ATOM 813 CZ ARG A 55 -6.439 -5.374 -8.663 1.00 2.05 C ATOM 814 NH1 ARG A 55 -5.888 -5.310 -7.448 1.00 2.15 N ATOM 815 NH2 ARG A 55 -6.798 -6.553 -9.162 1.00 2.93 N ATOM 0 H ARG A 55 -6.379 1.923 -8.638 1.00 0.49 H new ATOM 0 HA ARG A 55 -7.775 0.630 -10.736 1.00 0.53 H new ATOM 0 HB2 ARG A 55 -5.822 -0.255 -9.432 1.00 0.60 H new ATOM 0 HB3 ARG A 55 -6.853 -0.394 -8.022 1.00 0.60 H new ATOM 0 HG2 ARG A 55 -8.265 -2.047 -9.217 1.00 0.76 H new ATOM 0 HG3 ARG A 55 -7.235 -1.907 -10.628 1.00 0.76 H new ATOM 0 HD2 ARG A 55 -5.276 -2.656 -9.251 1.00 0.93 H new ATOM 0 HD3 ARG A 55 -6.332 -2.832 -7.864 1.00 0.93 H new ATOM 0 HE ARG A 55 -7.067 -4.354 -10.307 1.00 1.46 H new ATOM 0 HH11 ARG A 55 -5.616 -4.407 -7.058 1.00 2.15 H new ATOM 0 HH12 ARG A 55 -5.739 -6.164 -6.910 1.00 2.15 H new ATOM 0 HH21 ARG A 55 -7.225 -6.607 -10.087 1.00 2.93 H new ATOM 0 HH22 ARG A 55 -6.647 -7.404 -8.620 1.00 2.93 H new ATOM 829 N TYR A 56 -9.421 1.186 -7.961 1.00 0.51 N ATOM 830 CA TYR A 56 -10.730 1.102 -7.335 1.00 0.59 C ATOM 831 C TYR A 56 -11.426 2.456 -7.211 1.00 0.64 C ATOM 832 O TYR A 56 -12.476 2.566 -6.590 1.00 0.81 O ATOM 833 CB TYR A 56 -10.635 0.393 -5.996 1.00 0.66 C ATOM 834 CG TYR A 56 -10.216 -1.051 -6.132 1.00 0.71 C ATOM 835 CD1 TYR A 56 -11.151 -2.033 -6.432 1.00 0.89 C ATOM 836 CD2 TYR A 56 -8.889 -1.430 -5.988 1.00 0.71 C ATOM 837 CE1 TYR A 56 -10.776 -3.347 -6.585 1.00 0.99 C ATOM 838 CE2 TYR A 56 -8.507 -2.744 -6.136 1.00 0.82 C ATOM 839 CZ TYR A 56 -9.455 -3.699 -6.438 1.00 0.95 C ATOM 840 OH TYR A 56 -9.078 -5.009 -6.593 1.00 1.09 O ATOM 0 H TYR A 56 -8.741 1.748 -7.450 1.00 0.51 H new ATOM 0 HA TYR A 56 -11.361 0.509 -7.997 1.00 0.59 H new ATOM 0 HB2 TYR A 56 -9.920 0.917 -5.362 1.00 0.66 H new ATOM 0 HB3 TYR A 56 -11.601 0.441 -5.494 1.00 0.66 H new ATOM 0 HD1 TYR A 56 -12.190 -1.760 -6.547 1.00 0.89 H new ATOM 0 HD2 TYR A 56 -8.145 -0.683 -5.756 1.00 0.71 H new ATOM 0 HE1 TYR A 56 -11.515 -4.099 -6.819 1.00 0.99 H new ATOM 0 HE2 TYR A 56 -7.471 -3.025 -6.016 1.00 0.82 H new ATOM 0 HH TYR A 56 -9.679 -5.449 -7.230 1.00 1.09 H new ATOM 850 N GLY A 57 -10.835 3.475 -7.793 1.00 0.59 N ATOM 851 CA GLY A 57 -11.450 4.789 -7.818 1.00 0.67 C ATOM 852 C GLY A 57 -11.422 5.521 -6.480 1.00 0.66 C ATOM 853 O GLY A 57 -12.262 6.402 -6.225 1.00 0.88 O ATOM 0 H GLY A 57 -9.928 3.422 -8.257 1.00 0.59 H new ATOM 0 HA2 GLY A 57 -10.943 5.401 -8.564 1.00 0.67 H new ATOM 0 HA3 GLY A 57 -12.486 4.686 -8.141 1.00 0.67 H new ATOM 857 N VAL A 58 -10.469 5.196 -5.631 1.00 0.49 N ATOM 858 CA VAL A 58 -10.376 5.870 -4.350 1.00 0.47 C ATOM 859 C VAL A 58 -9.377 7.016 -4.443 1.00 0.44 C ATOM 860 O VAL A 58 -8.737 7.199 -5.484 1.00 0.46 O ATOM 861 CB VAL A 58 -10.042 4.926 -3.151 1.00 0.51 C ATOM 862 CG1 VAL A 58 -11.006 3.770 -3.100 1.00 0.68 C ATOM 863 CG2 VAL A 58 -8.631 4.404 -3.213 1.00 0.64 C ATOM 0 H VAL A 58 -9.759 4.483 -5.798 1.00 0.49 H new ATOM 0 HA VAL A 58 -11.370 6.261 -4.132 1.00 0.47 H new ATOM 0 HB VAL A 58 -10.139 5.523 -2.244 1.00 0.51 H new ATOM 0 HG11 VAL A 58 -10.756 3.125 -2.258 1.00 0.68 H new ATOM 0 HG12 VAL A 58 -12.021 4.148 -2.979 1.00 0.68 H new ATOM 0 HG13 VAL A 58 -10.940 3.200 -4.026 1.00 0.68 H new ATOM 0 HG21 VAL A 58 -8.446 3.753 -2.359 1.00 0.64 H new ATOM 0 HG22 VAL A 58 -8.492 3.841 -4.136 1.00 0.64 H new ATOM 0 HG23 VAL A 58 -7.932 5.240 -3.189 1.00 0.64 H new ATOM 873 N SER A 59 -9.240 7.787 -3.397 1.00 0.46 N ATOM 874 CA SER A 59 -8.313 8.901 -3.416 1.00 0.54 C ATOM 875 C SER A 59 -7.598 9.073 -2.068 1.00 0.51 C ATOM 876 O SER A 59 -8.226 9.338 -1.043 1.00 0.66 O ATOM 877 CB SER A 59 -9.052 10.183 -3.806 1.00 0.73 C ATOM 878 OG SER A 59 -9.715 10.032 -5.065 1.00 1.33 O ATOM 0 H SER A 59 -9.753 7.670 -2.523 1.00 0.46 H new ATOM 0 HA SER A 59 -7.545 8.689 -4.160 1.00 0.54 H new ATOM 0 HB2 SER A 59 -9.781 10.435 -3.036 1.00 0.73 H new ATOM 0 HB3 SER A 59 -8.346 11.012 -3.860 1.00 0.73 H new ATOM 0 HG SER A 59 -10.181 10.864 -5.291 1.00 1.33 H new ATOM 884 N ILE A 60 -6.314 8.869 -2.082 1.00 0.47 N ATOM 885 CA ILE A 60 -5.457 9.062 -0.938 1.00 0.44 C ATOM 886 C ILE A 60 -4.466 10.167 -1.289 1.00 0.35 C ATOM 887 O ILE A 60 -3.652 10.003 -2.200 1.00 0.37 O ATOM 888 CB ILE A 60 -4.703 7.746 -0.569 1.00 0.52 C ATOM 889 CG1 ILE A 60 -5.728 6.669 -0.179 1.00 0.73 C ATOM 890 CG2 ILE A 60 -3.682 7.981 0.560 1.00 0.50 C ATOM 891 CD1 ILE A 60 -5.140 5.316 0.128 1.00 0.61 C ATOM 0 H ILE A 60 -5.814 8.554 -2.913 1.00 0.47 H new ATOM 0 HA ILE A 60 -6.052 9.341 -0.068 1.00 0.44 H new ATOM 0 HB ILE A 60 -4.139 7.405 -1.437 1.00 0.52 H new ATOM 0 HG12 ILE A 60 -6.282 7.015 0.693 1.00 0.73 H new ATOM 0 HG13 ILE A 60 -6.447 6.561 -0.991 1.00 0.73 H new ATOM 0 HG21 ILE A 60 -3.175 7.045 0.792 1.00 0.50 H new ATOM 0 HG22 ILE A 60 -2.949 8.721 0.239 1.00 0.50 H new ATOM 0 HG23 ILE A 60 -4.199 8.344 1.448 1.00 0.50 H new ATOM 0 HD11 ILE A 60 -5.939 4.623 0.392 1.00 0.61 H new ATOM 0 HD12 ILE A 60 -4.611 4.942 -0.748 1.00 0.61 H new ATOM 0 HD13 ILE A 60 -4.444 5.403 0.962 1.00 0.61 H new ATOM 903 N PRO A 61 -4.560 11.322 -0.611 1.00 0.38 N ATOM 904 CA PRO A 61 -3.708 12.489 -0.896 1.00 0.40 C ATOM 905 C PRO A 61 -2.213 12.176 -0.731 1.00 0.34 C ATOM 906 O PRO A 61 -1.835 11.360 0.114 1.00 0.30 O ATOM 907 CB PRO A 61 -4.167 13.527 0.133 1.00 0.52 C ATOM 908 CG PRO A 61 -5.533 13.086 0.533 1.00 0.57 C ATOM 909 CD PRO A 61 -5.497 11.591 0.492 1.00 0.50 C ATOM 0 HA PRO A 61 -3.809 12.827 -1.927 1.00 0.40 H new ATOM 0 HB2 PRO A 61 -3.494 13.559 0.990 1.00 0.52 H new ATOM 0 HB3 PRO A 61 -4.184 14.529 -0.296 1.00 0.52 H new ATOM 0 HG2 PRO A 61 -5.785 13.445 1.531 1.00 0.57 H new ATOM 0 HG3 PRO A 61 -6.288 13.479 -0.148 1.00 0.57 H new ATOM 0 HD2 PRO A 61 -5.147 11.168 1.434 1.00 0.50 H new ATOM 0 HD3 PRO A 61 -6.482 11.167 0.299 1.00 0.50 H new ATOM 917 N ASP A 62 -1.387 12.851 -1.530 1.00 0.43 N ATOM 918 CA ASP A 62 0.078 12.625 -1.603 1.00 0.48 C ATOM 919 C ASP A 62 0.748 12.674 -0.246 1.00 0.43 C ATOM 920 O ASP A 62 1.517 11.785 0.096 1.00 0.47 O ATOM 921 CB ASP A 62 0.761 13.651 -2.526 1.00 0.71 C ATOM 922 CG ASP A 62 0.351 13.555 -3.977 1.00 1.29 C ATOM 923 OD1 ASP A 62 -0.789 13.958 -4.316 1.00 1.64 O ATOM 924 OD2 ASP A 62 1.160 13.129 -4.809 1.00 2.10 O ATOM 0 H ASP A 62 -1.711 13.585 -2.160 1.00 0.43 H new ATOM 0 HA ASP A 62 0.197 11.621 -2.011 1.00 0.48 H new ATOM 0 HB2 ASP A 62 0.536 14.654 -2.163 1.00 0.71 H new ATOM 0 HB3 ASP A 62 1.841 13.521 -2.457 1.00 0.71 H new ATOM 929 N ASP A 63 0.438 13.697 0.536 1.00 0.46 N ATOM 930 CA ASP A 63 1.048 13.875 1.863 1.00 0.55 C ATOM 931 C ASP A 63 0.713 12.714 2.761 1.00 0.46 C ATOM 932 O ASP A 63 1.575 12.207 3.465 1.00 0.52 O ATOM 933 CB ASP A 63 0.615 15.185 2.535 1.00 0.78 C ATOM 934 CG ASP A 63 1.178 16.425 1.887 1.00 1.38 C ATOM 935 OD1 ASP A 63 0.743 16.786 0.761 1.00 2.18 O ATOM 936 OD2 ASP A 63 2.067 17.069 2.482 1.00 1.57 O ATOM 0 H ASP A 63 -0.233 14.422 0.282 1.00 0.46 H new ATOM 0 HA ASP A 63 2.126 13.920 1.708 1.00 0.55 H new ATOM 0 HB2 ASP A 63 -0.473 15.244 2.523 1.00 0.78 H new ATOM 0 HB3 ASP A 63 0.922 15.163 3.581 1.00 0.78 H new ATOM 941 N VAL A 64 -0.534 12.282 2.700 1.00 0.42 N ATOM 942 CA VAL A 64 -1.016 11.151 3.486 1.00 0.43 C ATOM 943 C VAL A 64 -0.326 9.873 3.005 1.00 0.38 C ATOM 944 O VAL A 64 0.204 9.110 3.806 1.00 0.47 O ATOM 945 CB VAL A 64 -2.557 10.987 3.344 1.00 0.51 C ATOM 946 CG1 VAL A 64 -3.071 9.855 4.220 1.00 0.60 C ATOM 947 CG2 VAL A 64 -3.277 12.279 3.681 1.00 0.58 C ATOM 0 H VAL A 64 -1.246 12.704 2.104 1.00 0.42 H new ATOM 0 HA VAL A 64 -0.784 11.335 4.535 1.00 0.43 H new ATOM 0 HB VAL A 64 -2.765 10.738 2.303 1.00 0.51 H new ATOM 0 HG11 VAL A 64 -4.151 9.764 4.100 1.00 0.60 H new ATOM 0 HG12 VAL A 64 -2.593 8.921 3.925 1.00 0.60 H new ATOM 0 HG13 VAL A 64 -2.838 10.068 5.263 1.00 0.60 H new ATOM 0 HG21 VAL A 64 -4.352 12.135 3.573 1.00 0.58 H new ATOM 0 HG22 VAL A 64 -3.050 12.565 4.708 1.00 0.58 H new ATOM 0 HG23 VAL A 64 -2.947 13.067 3.004 1.00 0.58 H new ATOM 957 N ALA A 65 -0.331 9.670 1.689 1.00 0.31 N ATOM 958 CA ALA A 65 0.290 8.505 1.053 1.00 0.35 C ATOM 959 C ALA A 65 1.766 8.394 1.411 1.00 0.43 C ATOM 960 O ALA A 65 2.266 7.318 1.620 1.00 0.53 O ATOM 961 CB ALA A 65 0.128 8.568 -0.457 1.00 0.40 C ATOM 0 H ALA A 65 -0.768 10.312 1.028 1.00 0.31 H new ATOM 0 HA ALA A 65 -0.220 7.618 1.430 1.00 0.35 H new ATOM 0 HB1 ALA A 65 0.596 7.694 -0.910 1.00 0.40 H new ATOM 0 HB2 ALA A 65 -0.932 8.583 -0.709 1.00 0.40 H new ATOM 0 HB3 ALA A 65 0.604 9.472 -0.837 1.00 0.40 H new ATOM 967 N GLY A 66 2.442 9.516 1.497 1.00 0.48 N ATOM 968 CA GLY A 66 3.841 9.501 1.865 1.00 0.61 C ATOM 969 C GLY A 66 4.063 9.270 3.357 1.00 0.63 C ATOM 970 O GLY A 66 5.181 8.983 3.787 1.00 0.88 O ATOM 0 H GLY A 66 2.053 10.442 1.320 1.00 0.48 H new ATOM 0 HA2 GLY A 66 4.351 8.719 1.302 1.00 0.61 H new ATOM 0 HA3 GLY A 66 4.297 10.449 1.578 1.00 0.61 H new ATOM 974 N ARG A 67 3.006 9.375 4.149 1.00 0.56 N ATOM 975 CA ARG A 67 3.122 9.233 5.595 1.00 0.63 C ATOM 976 C ARG A 67 2.607 7.904 6.111 1.00 0.51 C ATOM 977 O ARG A 67 2.621 7.659 7.318 1.00 0.69 O ATOM 978 CB ARG A 67 2.457 10.398 6.334 1.00 0.84 C ATOM 979 CG ARG A 67 3.137 11.724 6.083 1.00 1.49 C ATOM 980 CD ARG A 67 4.596 11.652 6.472 1.00 2.24 C ATOM 981 NE ARG A 67 5.339 12.855 6.102 1.00 2.85 N ATOM 982 CZ ARG A 67 6.423 13.305 6.741 1.00 3.81 C ATOM 983 NH1 ARG A 67 6.842 12.704 7.861 1.00 4.32 N ATOM 984 NH2 ARG A 67 7.086 14.345 6.259 1.00 4.63 N ATOM 0 H ARG A 67 2.059 9.558 3.817 1.00 0.56 H new ATOM 0 HA ARG A 67 4.191 9.256 5.807 1.00 0.63 H new ATOM 0 HB2 ARG A 67 1.414 10.467 6.026 1.00 0.84 H new ATOM 0 HB3 ARG A 67 2.461 10.191 7.404 1.00 0.84 H new ATOM 0 HG2 ARG A 67 3.048 11.992 5.030 1.00 1.49 H new ATOM 0 HG3 ARG A 67 2.640 12.508 6.654 1.00 1.49 H new ATOM 0 HD2 ARG A 67 4.674 11.499 7.548 1.00 2.24 H new ATOM 0 HD3 ARG A 67 5.053 10.786 5.993 1.00 2.24 H new ATOM 0 HE ARG A 67 5.007 13.389 5.299 1.00 2.85 H new ATOM 0 HH11 ARG A 67 6.334 11.900 8.229 1.00 4.32 H new ATOM 0 HH12 ARG A 67 7.670 13.050 8.346 1.00 4.32 H new ATOM 0 HH21 ARG A 67 6.769 14.800 5.403 1.00 4.63 H new ATOM 0 HH22 ARG A 67 7.914 14.691 6.744 1.00 4.63 H new ATOM 998 N VAL A 68 2.159 7.049 5.233 1.00 0.39 N ATOM 999 CA VAL A 68 1.730 5.732 5.655 1.00 0.37 C ATOM 1000 C VAL A 68 2.918 4.787 5.723 1.00 0.38 C ATOM 1001 O VAL A 68 3.166 4.016 4.825 1.00 0.58 O ATOM 1002 CB VAL A 68 0.564 5.148 4.793 1.00 0.40 C ATOM 1003 CG1 VAL A 68 -0.702 5.917 5.077 1.00 0.50 C ATOM 1004 CG2 VAL A 68 0.866 5.196 3.295 1.00 0.42 C ATOM 0 H VAL A 68 2.080 7.231 4.232 1.00 0.39 H new ATOM 0 HA VAL A 68 1.313 5.840 6.656 1.00 0.37 H new ATOM 0 HB VAL A 68 0.445 4.100 5.068 1.00 0.40 H new ATOM 0 HG11 VAL A 68 -1.516 5.511 4.477 1.00 0.50 H new ATOM 0 HG12 VAL A 68 -0.952 5.829 6.134 1.00 0.50 H new ATOM 0 HG13 VAL A 68 -0.554 6.967 4.825 1.00 0.50 H new ATOM 0 HG21 VAL A 68 0.025 4.779 2.741 1.00 0.42 H new ATOM 0 HG22 VAL A 68 1.025 6.230 2.989 1.00 0.42 H new ATOM 0 HG23 VAL A 68 1.763 4.613 3.086 1.00 0.42 H new ATOM 1014 N ASP A 69 3.695 4.925 6.789 1.00 0.43 N ATOM 1015 CA ASP A 69 4.930 4.166 6.993 1.00 0.52 C ATOM 1016 C ASP A 69 4.696 2.681 7.174 1.00 0.35 C ATOM 1017 O ASP A 69 5.646 1.895 7.164 1.00 0.33 O ATOM 1018 CB ASP A 69 5.708 4.697 8.198 1.00 0.81 C ATOM 1019 CG ASP A 69 5.047 4.481 9.539 1.00 1.27 C ATOM 1020 OD1 ASP A 69 4.069 5.191 9.875 1.00 1.49 O ATOM 1021 OD2 ASP A 69 5.535 3.643 10.306 1.00 2.03 O ATOM 0 H ASP A 69 3.486 5.574 7.548 1.00 0.43 H new ATOM 0 HA ASP A 69 5.511 4.303 6.081 1.00 0.52 H new ATOM 0 HB2 ASP A 69 6.689 4.222 8.214 1.00 0.81 H new ATOM 0 HB3 ASP A 69 5.873 5.766 8.061 1.00 0.81 H new ATOM 1026 N THR A 70 3.472 2.300 7.337 1.00 0.32 N ATOM 1027 CA THR A 70 3.120 0.937 7.537 1.00 0.27 C ATOM 1028 C THR A 70 2.000 0.515 6.565 1.00 0.25 C ATOM 1029 O THR A 70 1.041 1.274 6.330 1.00 0.28 O ATOM 1030 CB THR A 70 2.715 0.737 9.006 1.00 0.35 C ATOM 1031 OG1 THR A 70 1.843 1.811 9.393 1.00 0.46 O ATOM 1032 CG2 THR A 70 3.947 0.762 9.894 1.00 0.41 C ATOM 0 H THR A 70 2.677 2.939 7.335 1.00 0.32 H new ATOM 0 HA THR A 70 3.976 0.297 7.324 1.00 0.27 H new ATOM 0 HB THR A 70 2.212 -0.224 9.115 1.00 0.35 H new ATOM 0 HG1 THR A 70 1.050 1.445 9.837 1.00 0.46 H new ATOM 0 HG21 THR A 70 3.650 0.619 10.933 1.00 0.41 H new ATOM 0 HG22 THR A 70 4.625 -0.038 9.598 1.00 0.41 H new ATOM 0 HG23 THR A 70 4.451 1.723 9.790 1.00 0.41 H new ATOM 1040 N PRO A 71 2.117 -0.690 5.963 1.00 0.26 N ATOM 1041 CA PRO A 71 1.149 -1.209 4.979 1.00 0.27 C ATOM 1042 C PRO A 71 -0.266 -1.343 5.537 1.00 0.25 C ATOM 1043 O PRO A 71 -1.244 -1.255 4.784 1.00 0.27 O ATOM 1044 CB PRO A 71 1.708 -2.585 4.612 1.00 0.33 C ATOM 1045 CG PRO A 71 3.152 -2.493 4.939 1.00 0.37 C ATOM 1046 CD PRO A 71 3.232 -1.633 6.162 1.00 0.31 C ATOM 0 HA PRO A 71 1.047 -0.530 4.132 1.00 0.27 H new ATOM 0 HB2 PRO A 71 1.221 -3.377 5.181 1.00 0.33 H new ATOM 0 HB3 PRO A 71 1.553 -2.809 3.557 1.00 0.33 H new ATOM 0 HG2 PRO A 71 3.576 -3.480 5.125 1.00 0.37 H new ATOM 0 HG3 PRO A 71 3.714 -2.055 4.114 1.00 0.37 H new ATOM 0 HD2 PRO A 71 3.113 -2.215 7.076 1.00 0.31 H new ATOM 0 HD3 PRO A 71 4.190 -1.119 6.234 1.00 0.31 H new ATOM 1054 N ARG A 72 -0.375 -1.537 6.854 1.00 0.24 N ATOM 1055 CA ARG A 72 -1.673 -1.644 7.513 1.00 0.28 C ATOM 1056 C ARG A 72 -2.453 -0.354 7.328 1.00 0.27 C ATOM 1057 O ARG A 72 -3.635 -0.376 7.037 1.00 0.34 O ATOM 1058 CB ARG A 72 -1.504 -1.952 9.003 1.00 0.39 C ATOM 1059 CG ARG A 72 -2.817 -2.019 9.782 1.00 0.80 C ATOM 1060 CD ARG A 72 -2.578 -2.356 11.239 1.00 1.03 C ATOM 1061 NE ARG A 72 -2.018 -3.705 11.401 1.00 1.35 N ATOM 1062 CZ ARG A 72 -0.912 -4.004 12.086 1.00 2.07 C ATOM 1063 NH1 ARG A 72 -0.146 -3.045 12.571 1.00 2.71 N ATOM 1064 NH2 ARG A 72 -0.555 -5.266 12.255 1.00 2.59 N ATOM 0 H ARG A 72 0.423 -1.623 7.483 1.00 0.24 H new ATOM 0 HA ARG A 72 -2.226 -2.465 7.058 1.00 0.28 H new ATOM 0 HB2 ARG A 72 -0.983 -2.903 9.109 1.00 0.39 H new ATOM 0 HB3 ARG A 72 -0.868 -1.188 9.450 1.00 0.39 H new ATOM 0 HG2 ARG A 72 -3.335 -1.063 9.708 1.00 0.80 H new ATOM 0 HG3 ARG A 72 -3.469 -2.770 9.335 1.00 0.80 H new ATOM 0 HD2 ARG A 72 -1.897 -1.625 11.674 1.00 1.03 H new ATOM 0 HD3 ARG A 72 -3.517 -2.284 11.788 1.00 1.03 H new ATOM 0 HE ARG A 72 -2.515 -4.475 10.954 1.00 1.35 H new ATOM 0 HH11 ARG A 72 -0.398 -2.068 12.423 1.00 2.71 H new ATOM 0 HH12 ARG A 72 0.698 -3.281 13.093 1.00 2.71 H new ATOM 0 HH21 ARG A 72 -1.125 -6.014 11.861 1.00 2.59 H new ATOM 0 HH22 ARG A 72 0.291 -5.491 12.779 1.00 2.59 H new ATOM 1078 N GLU A 73 -1.759 0.749 7.461 1.00 0.24 N ATOM 1079 CA GLU A 73 -2.328 2.071 7.301 1.00 0.28 C ATOM 1080 C GLU A 73 -2.755 2.325 5.860 1.00 0.25 C ATOM 1081 O GLU A 73 -3.829 2.855 5.626 1.00 0.26 O ATOM 1082 CB GLU A 73 -1.335 3.129 7.795 1.00 0.34 C ATOM 1083 CG GLU A 73 -1.353 3.384 9.309 1.00 0.46 C ATOM 1084 CD GLU A 73 -1.423 2.131 10.169 1.00 1.12 C ATOM 1085 OE1 GLU A 73 -0.561 1.238 10.047 1.00 1.97 O ATOM 1086 OE2 GLU A 73 -2.343 2.044 11.006 1.00 1.36 O ATOM 0 H GLU A 73 -0.765 0.757 7.688 1.00 0.24 H new ATOM 0 HA GLU A 73 -3.230 2.137 7.909 1.00 0.28 H new ATOM 0 HB2 GLU A 73 -0.329 2.824 7.506 1.00 0.34 H new ATOM 0 HB3 GLU A 73 -1.543 4.068 7.282 1.00 0.34 H new ATOM 0 HG2 GLU A 73 -0.457 3.943 9.579 1.00 0.46 H new ATOM 0 HG3 GLU A 73 -2.208 4.018 9.546 1.00 0.46 H new ATOM 1093 N LEU A 74 -1.932 1.899 4.899 1.00 0.24 N ATOM 1094 CA LEU A 74 -2.266 2.054 3.472 1.00 0.25 C ATOM 1095 C LEU A 74 -3.547 1.259 3.187 1.00 0.25 C ATOM 1096 O LEU A 74 -4.509 1.781 2.607 1.00 0.26 O ATOM 1097 CB LEU A 74 -1.091 1.551 2.586 1.00 0.28 C ATOM 1098 CG LEU A 74 -1.056 1.973 1.086 1.00 0.35 C ATOM 1099 CD1 LEU A 74 -2.119 1.274 0.252 1.00 0.93 C ATOM 1100 CD2 LEU A 74 -1.185 3.483 0.951 1.00 0.88 C ATOM 0 H LEU A 74 -1.035 1.447 5.076 1.00 0.24 H new ATOM 0 HA LEU A 74 -2.430 3.105 3.236 1.00 0.25 H new ATOM 0 HB2 LEU A 74 -0.162 1.887 3.046 1.00 0.28 H new ATOM 0 HB3 LEU A 74 -1.090 0.462 2.624 1.00 0.28 H new ATOM 0 HG LEU A 74 -0.088 1.658 0.695 1.00 0.35 H new ATOM 0 HD11 LEU A 74 -2.046 1.607 -0.783 1.00 0.93 H new ATOM 0 HD12 LEU A 74 -1.967 0.196 0.298 1.00 0.93 H new ATOM 0 HD13 LEU A 74 -3.107 1.518 0.643 1.00 0.93 H new ATOM 0 HD21 LEU A 74 -1.158 3.758 -0.104 1.00 0.88 H new ATOM 0 HD22 LEU A 74 -2.130 3.808 1.387 1.00 0.88 H new ATOM 0 HD23 LEU A 74 -0.359 3.967 1.473 1.00 0.88 H new ATOM 1112 N LEU A 75 -3.565 0.016 3.652 1.00 0.26 N ATOM 1113 CA LEU A 75 -4.718 -0.850 3.498 1.00 0.29 C ATOM 1114 C LEU A 75 -5.920 -0.287 4.233 1.00 0.29 C ATOM 1115 O LEU A 75 -7.021 -0.400 3.760 1.00 0.33 O ATOM 1116 CB LEU A 75 -4.407 -2.284 3.979 1.00 0.34 C ATOM 1117 CG LEU A 75 -5.597 -3.278 4.055 1.00 0.40 C ATOM 1118 CD1 LEU A 75 -6.293 -3.451 2.708 1.00 0.50 C ATOM 1119 CD2 LEU A 75 -5.130 -4.626 4.588 1.00 0.45 C ATOM 0 H LEU A 75 -2.782 -0.415 4.144 1.00 0.26 H new ATOM 0 HA LEU A 75 -4.958 -0.897 2.436 1.00 0.29 H new ATOM 0 HB2 LEU A 75 -3.654 -2.708 3.314 1.00 0.34 H new ATOM 0 HB3 LEU A 75 -3.957 -2.218 4.970 1.00 0.34 H new ATOM 0 HG LEU A 75 -6.328 -2.854 4.744 1.00 0.40 H new ATOM 0 HD11 LEU A 75 -7.118 -4.155 2.813 1.00 0.50 H new ATOM 0 HD12 LEU A 75 -6.678 -2.489 2.371 1.00 0.50 H new ATOM 0 HD13 LEU A 75 -5.581 -3.833 1.977 1.00 0.50 H new ATOM 0 HD21 LEU A 75 -5.976 -5.312 4.635 1.00 0.45 H new ATOM 0 HD22 LEU A 75 -4.368 -5.035 3.925 1.00 0.45 H new ATOM 0 HD23 LEU A 75 -4.711 -4.497 5.586 1.00 0.45 H new ATOM 1131 N ASP A 76 -5.686 0.357 5.362 1.00 0.28 N ATOM 1132 CA ASP A 76 -6.768 0.890 6.188 1.00 0.32 C ATOM 1133 C ASP A 76 -7.378 2.125 5.564 1.00 0.29 C ATOM 1134 O ASP A 76 -8.592 2.319 5.617 1.00 0.33 O ATOM 1135 CB ASP A 76 -6.301 1.175 7.612 1.00 0.37 C ATOM 1136 CG ASP A 76 -7.419 1.661 8.496 1.00 0.47 C ATOM 1137 OD1 ASP A 76 -8.382 0.903 8.727 1.00 0.60 O ATOM 1138 OD2 ASP A 76 -7.355 2.818 8.978 1.00 0.54 O ATOM 0 H ASP A 76 -4.752 0.527 5.735 1.00 0.28 H new ATOM 0 HA ASP A 76 -7.540 0.123 6.241 1.00 0.32 H new ATOM 0 HB2 ASP A 76 -5.872 0.269 8.039 1.00 0.37 H new ATOM 0 HB3 ASP A 76 -5.508 1.923 7.589 1.00 0.37 H new ATOM 1143 N LEU A 77 -6.546 2.941 4.947 1.00 0.24 N ATOM 1144 CA LEU A 77 -7.021 4.112 4.233 1.00 0.24 C ATOM 1145 C LEU A 77 -7.976 3.691 3.134 1.00 0.24 C ATOM 1146 O LEU A 77 -9.104 4.198 3.037 1.00 0.28 O ATOM 1147 CB LEU A 77 -5.871 4.900 3.613 1.00 0.27 C ATOM 1148 CG LEU A 77 -4.876 5.562 4.556 1.00 0.33 C ATOM 1149 CD1 LEU A 77 -3.851 6.315 3.748 1.00 0.43 C ATOM 1150 CD2 LEU A 77 -5.580 6.501 5.516 1.00 0.44 C ATOM 0 H LEU A 77 -5.534 2.815 4.925 1.00 0.24 H new ATOM 0 HA LEU A 77 -7.529 4.752 4.954 1.00 0.24 H new ATOM 0 HB2 LEU A 77 -5.317 4.226 2.960 1.00 0.27 H new ATOM 0 HB3 LEU A 77 -6.300 5.676 2.979 1.00 0.27 H new ATOM 0 HG LEU A 77 -4.382 4.790 5.146 1.00 0.33 H new ATOM 0 HD11 LEU A 77 -3.136 6.791 4.420 1.00 0.43 H new ATOM 0 HD12 LEU A 77 -3.326 5.622 3.091 1.00 0.43 H new ATOM 0 HD13 LEU A 77 -4.349 7.077 3.149 1.00 0.43 H new ATOM 0 HD21 LEU A 77 -4.847 6.961 6.179 1.00 0.44 H new ATOM 0 HD22 LEU A 77 -6.097 7.278 4.952 1.00 0.44 H new ATOM 0 HD23 LEU A 77 -6.303 5.941 6.108 1.00 0.44 H new ATOM 1162 N ILE A 78 -7.549 2.719 2.339 1.00 0.23 N ATOM 1163 CA ILE A 78 -8.371 2.234 1.254 1.00 0.25 C ATOM 1164 C ILE A 78 -9.512 1.385 1.810 1.00 0.29 C ATOM 1165 O ILE A 78 -10.546 1.284 1.218 1.00 0.32 O ATOM 1166 CB ILE A 78 -7.577 1.398 0.214 1.00 0.27 C ATOM 1167 CG1 ILE A 78 -6.284 2.091 -0.179 1.00 0.28 C ATOM 1168 CG2 ILE A 78 -8.420 1.165 -1.033 1.00 0.41 C ATOM 1169 CD1 ILE A 78 -5.531 1.371 -1.268 1.00 0.32 C ATOM 0 H ILE A 78 -6.644 2.258 2.429 1.00 0.23 H new ATOM 0 HA ILE A 78 -8.757 3.113 0.738 1.00 0.25 H new ATOM 0 HB ILE A 78 -7.334 0.442 0.677 1.00 0.27 H new ATOM 0 HG12 ILE A 78 -6.509 3.105 -0.511 1.00 0.28 H new ATOM 0 HG13 ILE A 78 -5.645 2.178 0.699 1.00 0.28 H new ATOM 0 HG21 ILE A 78 -7.850 0.578 -1.753 1.00 0.41 H new ATOM 0 HG22 ILE A 78 -9.328 0.626 -0.763 1.00 0.41 H new ATOM 0 HG23 ILE A 78 -8.686 2.124 -1.477 1.00 0.41 H new ATOM 0 HD11 ILE A 78 -4.618 1.918 -1.502 1.00 0.32 H new ATOM 0 HD12 ILE A 78 -5.276 0.366 -0.931 1.00 0.32 H new ATOM 0 HD13 ILE A 78 -6.154 1.307 -2.160 1.00 0.32 H new ATOM 1181 N ASN A 79 -9.310 0.828 2.981 1.00 0.33 N ATOM 1182 CA ASN A 79 -10.308 -0.016 3.655 1.00 0.41 C ATOM 1183 C ASN A 79 -11.541 0.814 3.933 1.00 0.41 C ATOM 1184 O ASN A 79 -12.658 0.399 3.655 1.00 0.53 O ATOM 1185 CB ASN A 79 -9.728 -0.541 4.970 1.00 0.53 C ATOM 1186 CG ASN A 79 -10.000 -1.996 5.224 1.00 0.71 C ATOM 1187 OD1 ASN A 79 -10.968 -2.355 5.873 1.00 1.20 O ATOM 1188 ND2 ASN A 79 -9.125 -2.837 4.728 1.00 0.71 N ATOM 0 H ASN A 79 -8.445 0.940 3.510 1.00 0.33 H new ATOM 0 HA ASN A 79 -10.571 -0.862 3.020 1.00 0.41 H new ATOM 0 HB2 ASN A 79 -8.650 -0.379 4.969 1.00 0.53 H new ATOM 0 HB3 ASN A 79 -10.138 0.043 5.794 1.00 0.53 H new ATOM 0 HD21 ASN A 79 -9.239 -3.839 4.879 1.00 0.71 H new ATOM 0 HD22 ASN A 79 -8.331 -2.489 4.191 1.00 0.71 H new ATOM 1195 N GLY A 80 -11.311 2.019 4.429 1.00 0.39 N ATOM 1196 CA GLY A 80 -12.399 2.921 4.691 1.00 0.45 C ATOM 1197 C GLY A 80 -12.971 3.486 3.407 1.00 0.43 C ATOM 1198 O GLY A 80 -14.170 3.657 3.284 1.00 0.55 O ATOM 0 H GLY A 80 -10.386 2.385 4.654 1.00 0.39 H new ATOM 0 HA2 GLY A 80 -13.182 2.399 5.241 1.00 0.45 H new ATOM 0 HA3 GLY A 80 -12.053 3.736 5.326 1.00 0.45 H new ATOM 1202 N ALA A 81 -12.107 3.718 2.434 1.00 0.34 N ATOM 1203 CA ALA A 81 -12.506 4.312 1.167 1.00 0.36 C ATOM 1204 C ALA A 81 -13.350 3.343 0.340 1.00 0.34 C ATOM 1205 O ALA A 81 -14.396 3.712 -0.198 1.00 0.42 O ATOM 1206 CB ALA A 81 -11.276 4.764 0.394 1.00 0.38 C ATOM 0 H ALA A 81 -11.112 3.501 2.498 1.00 0.34 H new ATOM 0 HA ALA A 81 -13.126 5.184 1.376 1.00 0.36 H new ATOM 0 HB1 ALA A 81 -11.584 5.207 -0.553 1.00 0.38 H new ATOM 0 HB2 ALA A 81 -10.729 5.503 0.980 1.00 0.38 H new ATOM 0 HB3 ALA A 81 -10.632 3.906 0.201 1.00 0.38 H new ATOM 1212 N LEU A 82 -12.912 2.091 0.296 1.00 0.29 N ATOM 1213 CA LEU A 82 -13.575 1.024 -0.448 1.00 0.31 C ATOM 1214 C LEU A 82 -14.912 0.658 0.151 1.00 0.40 C ATOM 1215 O LEU A 82 -15.774 0.060 -0.518 1.00 0.53 O ATOM 1216 CB LEU A 82 -12.702 -0.219 -0.528 1.00 0.33 C ATOM 1217 CG LEU A 82 -11.495 -0.176 -1.457 1.00 0.36 C ATOM 1218 CD1 LEU A 82 -10.802 -1.521 -1.457 1.00 0.47 C ATOM 1219 CD2 LEU A 82 -11.929 0.185 -2.854 1.00 0.41 C ATOM 0 H LEU A 82 -12.072 1.782 0.784 1.00 0.29 H new ATOM 0 HA LEU A 82 -13.743 1.411 -1.453 1.00 0.31 H new ATOM 0 HB2 LEU A 82 -12.344 -0.443 0.477 1.00 0.33 H new ATOM 0 HB3 LEU A 82 -13.333 -1.053 -0.835 1.00 0.33 H new ATOM 0 HG LEU A 82 -10.798 0.583 -1.101 1.00 0.36 H new ATOM 0 HD11 LEU A 82 -9.940 -1.486 -2.123 1.00 0.47 H new ATOM 0 HD12 LEU A 82 -10.471 -1.760 -0.446 1.00 0.47 H new ATOM 0 HD13 LEU A 82 -11.496 -2.288 -1.802 1.00 0.47 H new ATOM 0 HD21 LEU A 82 -11.059 0.213 -3.510 1.00 0.41 H new ATOM 0 HD22 LEU A 82 -12.635 -0.561 -3.220 1.00 0.41 H new ATOM 0 HD23 LEU A 82 -12.408 1.164 -2.845 1.00 0.41 H new ATOM 1231 N ALA A 83 -15.092 1.005 1.409 1.00 0.44 N ATOM 1232 CA ALA A 83 -16.337 0.768 2.096 1.00 0.56 C ATOM 1233 C ALA A 83 -17.430 1.633 1.486 1.00 0.67 C ATOM 1234 O ALA A 83 -18.619 1.284 1.531 1.00 0.80 O ATOM 1235 CB ALA A 83 -16.191 1.043 3.580 1.00 0.67 C ATOM 0 H ALA A 83 -14.378 1.458 1.980 1.00 0.44 H new ATOM 0 HA ALA A 83 -16.614 -0.280 1.980 1.00 0.56 H new ATOM 0 HB1 ALA A 83 -17.142 0.858 4.080 1.00 0.67 H new ATOM 0 HB2 ALA A 83 -15.428 0.387 3.998 1.00 0.67 H new ATOM 0 HB3 ALA A 83 -15.898 2.082 3.730 1.00 0.67 H new ATOM 1241 N GLU A 84 -17.028 2.752 0.911 1.00 0.78 N ATOM 1242 CA GLU A 84 -17.948 3.623 0.230 1.00 1.04 C ATOM 1243 C GLU A 84 -17.862 3.447 -1.282 1.00 1.08 C ATOM 1244 O GLU A 84 -18.876 3.214 -1.936 1.00 1.41 O ATOM 1245 CB GLU A 84 -17.754 5.107 0.589 1.00 1.29 C ATOM 1246 CG GLU A 84 -18.223 5.525 1.981 1.00 1.69 C ATOM 1247 CD GLU A 84 -17.382 5.004 3.114 1.00 2.22 C ATOM 1248 OE1 GLU A 84 -16.267 5.506 3.333 1.00 3.00 O ATOM 1249 OE2 GLU A 84 -17.776 4.009 3.736 1.00 2.44 O ATOM 0 H GLU A 84 -16.060 3.074 0.907 1.00 0.78 H new ATOM 0 HA GLU A 84 -18.940 3.330 0.574 1.00 1.04 H new ATOM 0 HB2 GLU A 84 -16.695 5.347 0.497 1.00 1.29 H new ATOM 0 HB3 GLU A 84 -18.283 5.711 -0.148 1.00 1.29 H new ATOM 0 HG2 GLU A 84 -18.241 6.614 2.031 1.00 1.69 H new ATOM 0 HG3 GLU A 84 -19.248 5.183 2.121 1.00 1.69 H new ATOM 1256 N ALA A 85 -16.667 3.533 -1.828 1.00 1.08 N ATOM 1257 CA ALA A 85 -16.488 3.487 -3.265 1.00 1.26 C ATOM 1258 C ALA A 85 -15.560 2.376 -3.677 1.00 1.86 C ATOM 1259 O ALA A 85 -14.544 2.156 -3.045 1.00 2.41 O ATOM 1260 CB ALA A 85 -15.939 4.806 -3.765 1.00 1.50 C ATOM 0 H ALA A 85 -15.802 3.635 -1.297 1.00 1.08 H new ATOM 0 HA ALA A 85 -17.466 3.298 -3.708 1.00 1.26 H new ATOM 0 HB1 ALA A 85 -15.809 4.759 -4.846 1.00 1.50 H new ATOM 0 HB2 ALA A 85 -16.635 5.607 -3.518 1.00 1.50 H new ATOM 0 HB3 ALA A 85 -14.977 5.003 -3.292 1.00 1.50 H new ATOM 1266 N ALA A 86 -15.922 1.704 -4.742 1.00 2.51 N ATOM 1267 CA ALA A 86 -15.137 0.644 -5.336 1.00 3.40 C ATOM 1268 C ALA A 86 -15.697 0.381 -6.713 1.00 3.97 C ATOM 1269 O ALA A 86 -16.646 -0.422 -6.828 1.00 4.31 O ATOM 1270 CB ALA A 86 -15.177 -0.629 -4.491 1.00 4.16 C ATOM 1271 OXT ALA A 86 -15.258 1.040 -7.694 1.00 4.46 O ATOM 0 H ALA A 86 -16.796 1.883 -5.236 1.00 2.51 H new ATOM 0 HA ALA A 86 -14.092 0.949 -5.393 1.00 3.40 H new ATOM 0 HB1 ALA A 86 -14.576 -1.402 -4.969 1.00 4.16 H new ATOM 0 HB2 ALA A 86 -14.777 -0.420 -3.499 1.00 4.16 H new ATOM 0 HB3 ALA A 86 -16.207 -0.974 -4.401 1.00 4.16 H new TER 1277 ALA A 86 HETATM 1278 P24 SXM A 87 8.597 10.796 -1.445 1.00 1.21 P HETATM 1279 O26 SXM A 87 8.452 10.480 -2.883 1.00 1.74 O HETATM 1280 O23 SXM A 87 9.746 11.660 -1.029 1.00 1.80 O HETATM 1281 O27 SXM A 87 7.270 11.424 -0.916 1.00 1.38 O HETATM 1282 C28 SXM A 87 6.829 12.690 -1.486 1.00 1.45 C HETATM 1283 C29 SXM A 87 5.459 13.105 -0.927 1.00 1.80 C HETATM 1284 C30 SXM A 87 4.459 12.009 -1.262 1.00 2.11 C HETATM 1285 C31 SXM A 87 5.546 13.275 0.594 1.00 2.36 C HETATM 1286 C32 SXM A 87 5.012 14.487 -1.550 1.00 2.39 C HETATM 1287 O33 SXM A 87 3.853 15.024 -0.898 1.00 2.90 O HETATM 1288 C34 SXM A 87 4.755 14.448 -3.067 1.00 3.07 C HETATM 1289 O35 SXM A 87 5.245 13.592 -3.824 1.00 3.59 O HETATM 1290 N36 SXM A 87 3.963 15.402 -3.489 1.00 3.60 N HETATM 1291 C37 SXM A 87 3.561 15.603 -4.877 1.00 4.62 C HETATM 1292 C38 SXM A 87 2.432 16.624 -5.008 1.00 5.30 C HETATM 1293 C39 SXM A 87 2.800 18.015 -4.494 1.00 5.85 C HETATM 1294 O40 SXM A 87 3.968 18.336 -4.230 1.00 6.03 O HETATM 1295 N41 SXM A 87 1.778 18.831 -4.366 1.00 6.44 N HETATM 1296 C42 SXM A 87 1.871 20.199 -3.898 1.00 7.23 C HETATM 1297 C43 SXM A 87 0.526 20.724 -3.452 1.00 7.98 C HETATM 1298 S1 SXM A 87 0.624 22.408 -3.146 1.00 8.65 S HETATM 1299 C1 SXM A 87 -1.042 22.668 -2.724 1.00 9.38 C HETATM 1300 O1 SXM A 87 -1.840 21.752 -2.375 1.00 9.42 O HETATM 1301 C2 SXM A 87 -1.496 24.115 -2.856 1.00 10.27 C HETATM 1302 C3 SXM A 87 -2.205 24.473 -4.162 1.00 10.74 C HETATM 1303 O3A SXM A 87 -2.278 23.628 -5.091 1.00 10.77 O HETATM 1304 O3B SXM A 87 -2.702 25.624 -4.295 1.00 11.31 O HETATM 0 HO3B SXM A 87 -3.109 25.704 -5.183 1.00 11.31 H new HETATM 0 HO33 SXM A 87 3.955 15.993 -0.795 1.00 2.90 H new HETATM 0 HN41 SXM A 87 0.854 18.476 -4.614 1.00 6.44 H new HETATM 0 HN36 SXM A 87 3.599 16.054 -2.794 1.00 3.60 H new HETATM 0 H43A SXM A 87 -0.222 20.529 -4.220 1.00 7.98 H new HETATM 0 H42A SXM A 87 2.577 20.254 -3.070 1.00 7.23 H new HETATM 0 H38A SXM A 87 2.141 16.699 -6.056 1.00 5.30 H new HETATM 0 H37A SXM A 87 4.421 15.938 -5.458 1.00 4.62 H new HETATM 0 H31B SXM A 87 5.849 12.332 1.049 1.00 2.36 H new HETATM 0 H31A SXM A 87 6.280 14.045 0.833 1.00 2.36 H new HETATM 0 H30B SXM A 87 4.401 11.887 -2.344 1.00 2.11 H new HETATM 0 H30A SXM A 87 4.781 11.072 -0.808 1.00 2.11 H new HETATM 0 H28A SXM A 87 7.563 13.465 -1.268 1.00 1.45 H new HETATM 0 H43 SXM A 87 0.203 20.201 -2.552 1.00 7.98 H new HETATM 0 H42 SXM A 87 2.264 20.831 -4.694 1.00 7.23 H new HETATM 0 H38 SXM A 87 1.562 16.262 -4.461 1.00 5.30 H new HETATM 0 H37 SXM A 87 3.240 14.652 -5.302 1.00 4.62 H new HETATM 0 H32 SXM A 87 5.870 15.138 -1.380 1.00 2.39 H new HETATM 0 H31 SXM A 87 4.571 13.569 0.984 1.00 2.36 H new HETATM 0 H30 SXM A 87 3.477 12.281 -0.875 1.00 2.11 H new HETATM 0 H2A SXM A 87 -2.166 24.343 -2.027 1.00 10.27 H new HETATM 0 H28 SXM A 87 6.770 12.602 -2.571 1.00 1.45 H new HETATM 0 H2 SXM A 87 -0.624 24.761 -2.749 1.00 10.27 H new