USER MOD reduce.3.24.130724 H: found=0, std=0, add=652, rem=0, adj=18 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 46 MET CE :methyl -106:sc= -1.12 (180deg=-4.45!) USER MOD Set 1.2: A 87 SXM O33 : rot -139:sc= 0.21 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -170:sc= -0.0102 (180deg=-0.104) USER MOD Single : A 3 THR OG1 : rot 46:sc= 0.166 USER MOD Single : A 6 THR OG1 : rot -170:sc= 0.503 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 90:sc= 0.585 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 THR OG1 : rot 88:sc= 0.595 USER MOD Single : A 27 SER OG : rot 101:sc= 1.08 USER MOD Single : A 40 TYR OH : rot -153:sc= -3.05! USER MOD Single : A 48 THR OG1 : rot 77:sc= 0.0254 USER MOD Single : A 54 SER OG : rot 82:sc= 1.16 USER MOD Single : A 56 TYR OH : rot 180:sc= -0.0768 USER MOD Single : A 59 SER OG : rot 180:sc= -0.0037 USER MOD Single : A 70 THR OG1 : rot -160:sc= -1.64 USER MOD Single : A 79 ASN :FLIP amide:sc= -0.0813 F(o=-1,f=-0.081) USER MOD Single : A 87 SXM O3B : rot 166:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -18.316 -3.570 4.856 1.00 5.03 N ATOM 2 CA MET A 1 -19.254 -4.682 4.652 1.00 4.76 C ATOM 3 C MET A 1 -18.936 -5.437 3.358 1.00 3.89 C ATOM 4 O MET A 1 -19.073 -6.662 3.293 1.00 4.03 O ATOM 5 CB MET A 1 -20.696 -4.152 4.616 1.00 5.45 C ATOM 6 CG MET A 1 -21.766 -5.216 4.451 1.00 5.99 C ATOM 7 SD MET A 1 -23.432 -4.509 4.387 1.00 6.77 S ATOM 8 CE MET A 1 -24.412 -5.996 4.183 1.00 7.41 C ATOM 0 H1 MET A 1 -18.441 -3.181 5.812 1.00 5.03 H new ATOM 0 H2 MET A 1 -17.341 -3.914 4.747 1.00 5.03 H new ATOM 0 H3 MET A 1 -18.501 -2.826 4.153 1.00 5.03 H new ATOM 0 HA MET A 1 -19.149 -5.377 5.485 1.00 4.76 H new ATOM 0 HB2 MET A 1 -20.889 -3.604 5.538 1.00 5.45 H new ATOM 0 HB3 MET A 1 -20.785 -3.439 3.797 1.00 5.45 H new ATOM 0 HG2 MET A 1 -21.577 -5.780 3.537 1.00 5.99 H new ATOM 0 HG3 MET A 1 -21.705 -5.922 5.279 1.00 5.99 H new ATOM 0 HE1 MET A 1 -25.468 -5.731 4.126 1.00 7.41 H new ATOM 0 HE2 MET A 1 -24.116 -6.504 3.265 1.00 7.41 H new ATOM 0 HE3 MET A 1 -24.249 -6.658 5.033 1.00 7.41 H new ATOM 20 N ALA A 2 -18.504 -4.725 2.337 1.00 3.31 N ATOM 21 CA ALA A 2 -18.193 -5.341 1.063 1.00 2.65 C ATOM 22 C ALA A 2 -16.780 -5.922 1.036 1.00 1.95 C ATOM 23 O ALA A 2 -15.997 -5.752 1.977 1.00 2.26 O ATOM 24 CB ALA A 2 -18.365 -4.337 -0.058 1.00 3.04 C ATOM 0 H ALA A 2 -18.360 -3.716 2.365 1.00 3.31 H new ATOM 0 HA ALA A 2 -18.889 -6.167 0.921 1.00 2.65 H new ATOM 0 HB1 ALA A 2 -18.129 -4.811 -1.011 1.00 3.04 H new ATOM 0 HB2 ALA A 2 -19.396 -3.983 -0.075 1.00 3.04 H new ATOM 0 HB3 ALA A 2 -17.694 -3.493 0.103 1.00 3.04 H new ATOM 30 N THR A 3 -16.477 -6.586 -0.044 1.00 1.57 N ATOM 31 CA THR A 3 -15.194 -7.185 -0.290 1.00 1.53 C ATOM 32 C THR A 3 -14.189 -6.097 -0.721 1.00 1.16 C ATOM 33 O THR A 3 -14.307 -5.510 -1.808 1.00 1.58 O ATOM 34 CB THR A 3 -15.392 -8.219 -1.410 1.00 2.24 C ATOM 35 OG1 THR A 3 -16.301 -7.665 -2.392 1.00 2.68 O ATOM 36 CG2 THR A 3 -15.977 -9.510 -0.855 1.00 3.11 C ATOM 0 H THR A 3 -17.140 -6.731 -0.805 1.00 1.57 H new ATOM 0 HA THR A 3 -14.798 -7.666 0.605 1.00 1.53 H new ATOM 0 HB THR A 3 -14.427 -8.445 -1.864 1.00 2.24 H new ATOM 0 HG1 THR A 3 -16.043 -6.741 -2.592 1.00 2.68 H new ATOM 0 HG21 THR A 3 -16.109 -10.227 -1.665 1.00 3.11 H new ATOM 0 HG22 THR A 3 -15.299 -9.925 -0.109 1.00 3.11 H new ATOM 0 HG23 THR A 3 -16.942 -9.303 -0.393 1.00 3.11 H new ATOM 44 N LEU A 4 -13.270 -5.765 0.156 1.00 1.02 N ATOM 45 CA LEU A 4 -12.303 -4.717 -0.131 1.00 0.75 C ATOM 46 C LEU A 4 -10.996 -5.331 -0.552 1.00 0.71 C ATOM 47 O LEU A 4 -10.886 -6.551 -0.651 1.00 0.97 O ATOM 48 CB LEU A 4 -12.057 -3.845 1.109 1.00 0.70 C ATOM 49 CG LEU A 4 -13.290 -3.404 1.887 1.00 0.76 C ATOM 50 CD1 LEU A 4 -12.922 -2.448 2.987 1.00 1.20 C ATOM 51 CD2 LEU A 4 -14.360 -2.812 0.994 1.00 1.38 C ATOM 0 H LEU A 4 -13.167 -6.200 1.073 1.00 1.02 H new ATOM 0 HA LEU A 4 -12.706 -4.097 -0.932 1.00 0.75 H new ATOM 0 HB2 LEU A 4 -11.404 -4.394 1.788 1.00 0.70 H new ATOM 0 HB3 LEU A 4 -11.514 -2.953 0.796 1.00 0.70 H new ATOM 0 HG LEU A 4 -13.714 -4.302 2.336 1.00 0.76 H new ATOM 0 HD11 LEU A 4 -13.821 -2.150 3.526 1.00 1.20 H new ATOM 0 HD12 LEU A 4 -12.231 -2.934 3.676 1.00 1.20 H new ATOM 0 HD13 LEU A 4 -12.446 -1.566 2.558 1.00 1.20 H new ATOM 0 HD21 LEU A 4 -15.216 -2.515 1.600 1.00 1.38 H new ATOM 0 HD22 LEU A 4 -13.961 -1.939 0.477 1.00 1.38 H new ATOM 0 HD23 LEU A 4 -14.675 -3.555 0.261 1.00 1.38 H new ATOM 63 N LEU A 5 -10.025 -4.469 -0.822 1.00 0.58 N ATOM 64 CA LEU A 5 -8.681 -4.846 -1.128 1.00 0.50 C ATOM 65 C LEU A 5 -8.157 -5.727 0.008 1.00 0.43 C ATOM 66 O LEU A 5 -8.288 -5.368 1.200 1.00 0.50 O ATOM 67 CB LEU A 5 -7.865 -3.561 -1.227 1.00 0.47 C ATOM 68 CG LEU A 5 -6.694 -3.581 -2.155 1.00 0.53 C ATOM 69 CD1 LEU A 5 -6.437 -2.182 -2.637 1.00 0.72 C ATOM 70 CD2 LEU A 5 -5.462 -4.102 -1.472 1.00 0.97 C ATOM 0 H LEU A 5 -10.171 -3.460 -0.830 1.00 0.58 H new ATOM 0 HA LEU A 5 -8.615 -5.402 -2.063 1.00 0.50 H new ATOM 0 HB2 LEU A 5 -8.532 -2.757 -1.538 1.00 0.47 H new ATOM 0 HB3 LEU A 5 -7.505 -3.309 -0.230 1.00 0.47 H new ATOM 0 HG LEU A 5 -6.924 -4.243 -2.990 1.00 0.53 H new ATOM 0 HD11 LEU A 5 -5.584 -2.182 -3.316 1.00 0.72 H new ATOM 0 HD12 LEU A 5 -7.318 -1.810 -3.161 1.00 0.72 H new ATOM 0 HD13 LEU A 5 -6.222 -1.537 -1.785 1.00 0.72 H new ATOM 0 HD21 LEU A 5 -4.629 -4.103 -2.175 1.00 0.97 H new ATOM 0 HD22 LEU A 5 -5.219 -3.463 -0.623 1.00 0.97 H new ATOM 0 HD23 LEU A 5 -5.642 -5.118 -1.122 1.00 0.97 H new ATOM 82 N THR A 6 -7.643 -6.867 -0.338 1.00 0.40 N ATOM 83 CA THR A 6 -7.157 -7.807 0.631 1.00 0.44 C ATOM 84 C THR A 6 -5.699 -7.540 0.996 1.00 0.46 C ATOM 85 O THR A 6 -5.067 -6.612 0.469 1.00 0.49 O ATOM 86 CB THR A 6 -7.279 -9.237 0.093 1.00 0.54 C ATOM 87 OG1 THR A 6 -6.524 -9.337 -1.138 1.00 0.63 O ATOM 88 CG2 THR A 6 -8.734 -9.595 -0.164 1.00 0.56 C ATOM 0 H THR A 6 -7.547 -7.175 -1.306 1.00 0.40 H new ATOM 0 HA THR A 6 -7.768 -7.690 1.526 1.00 0.44 H new ATOM 0 HB THR A 6 -6.885 -9.933 0.833 1.00 0.54 H new ATOM 0 HG1 THR A 6 -6.720 -10.193 -1.573 1.00 0.63 H new ATOM 0 HG21 THR A 6 -8.796 -10.614 -0.545 1.00 0.56 H new ATOM 0 HG22 THR A 6 -9.297 -9.521 0.767 1.00 0.56 H new ATOM 0 HG23 THR A 6 -9.154 -8.907 -0.898 1.00 0.56 H new ATOM 96 N THR A 7 -5.146 -8.393 1.825 1.00 0.49 N ATOM 97 CA THR A 7 -3.775 -8.297 2.215 1.00 0.51 C ATOM 98 C THR A 7 -2.916 -8.911 1.092 1.00 0.46 C ATOM 99 O THR A 7 -1.736 -8.591 0.923 1.00 0.47 O ATOM 100 CB THR A 7 -3.568 -9.067 3.534 1.00 0.64 C ATOM 101 OG1 THR A 7 -4.649 -8.743 4.425 1.00 1.09 O ATOM 102 CG2 THR A 7 -2.260 -8.671 4.194 1.00 0.92 C ATOM 0 H THR A 7 -5.645 -9.176 2.246 1.00 0.49 H new ATOM 0 HA THR A 7 -3.486 -7.258 2.372 1.00 0.51 H new ATOM 0 HB THR A 7 -3.542 -10.135 3.319 1.00 0.64 H new ATOM 0 HG1 THR A 7 -4.533 -9.227 5.269 1.00 1.09 H new ATOM 0 HG21 THR A 7 -2.138 -9.228 5.123 1.00 0.92 H new ATOM 0 HG22 THR A 7 -1.431 -8.897 3.523 1.00 0.92 H new ATOM 0 HG23 THR A 7 -2.271 -7.603 4.411 1.00 0.92 H new ATOM 110 N ASP A 8 -3.567 -9.736 0.278 1.00 0.51 N ATOM 111 CA ASP A 8 -2.933 -10.392 -0.855 1.00 0.54 C ATOM 112 C ASP A 8 -2.800 -9.435 -2.003 1.00 0.50 C ATOM 113 O ASP A 8 -1.751 -9.366 -2.658 1.00 0.52 O ATOM 114 CB ASP A 8 -3.725 -11.622 -1.322 1.00 0.69 C ATOM 115 CG ASP A 8 -3.654 -12.785 -0.373 1.00 1.24 C ATOM 116 OD1 ASP A 8 -2.745 -13.624 -0.521 1.00 1.37 O ATOM 117 OD2 ASP A 8 -4.523 -12.896 0.521 1.00 2.13 O ATOM 0 H ASP A 8 -4.554 -9.968 0.388 1.00 0.51 H new ATOM 0 HA ASP A 8 -1.948 -10.721 -0.524 1.00 0.54 H new ATOM 0 HB2 ASP A 8 -4.769 -11.340 -1.459 1.00 0.69 H new ATOM 0 HB3 ASP A 8 -3.349 -11.936 -2.296 1.00 0.69 H new ATOM 122 N ASP A 9 -3.858 -8.681 -2.260 1.00 0.50 N ATOM 123 CA ASP A 9 -3.847 -7.724 -3.361 1.00 0.55 C ATOM 124 C ASP A 9 -2.820 -6.650 -3.057 1.00 0.47 C ATOM 125 O ASP A 9 -2.065 -6.215 -3.933 1.00 0.49 O ATOM 126 CB ASP A 9 -5.212 -7.084 -3.551 1.00 0.69 C ATOM 127 CG ASP A 9 -5.404 -6.563 -4.957 1.00 1.11 C ATOM 128 OD1 ASP A 9 -5.698 -7.378 -5.875 1.00 1.24 O ATOM 129 OD2 ASP A 9 -5.339 -5.349 -5.174 1.00 1.94 O ATOM 0 H ASP A 9 -4.728 -8.710 -1.728 1.00 0.50 H new ATOM 0 HA ASP A 9 -3.593 -8.249 -4.282 1.00 0.55 H new ATOM 0 HB2 ASP A 9 -5.989 -7.815 -3.326 1.00 0.69 H new ATOM 0 HB3 ASP A 9 -5.330 -6.265 -2.842 1.00 0.69 H new ATOM 134 N LEU A 10 -2.776 -6.273 -1.775 1.00 0.43 N ATOM 135 CA LEU A 10 -1.802 -5.331 -1.253 1.00 0.41 C ATOM 136 C LEU A 10 -0.392 -5.862 -1.501 1.00 0.37 C ATOM 137 O LEU A 10 0.440 -5.170 -2.083 1.00 0.42 O ATOM 138 CB LEU A 10 -2.024 -5.136 0.257 1.00 0.44 C ATOM 139 CG LEU A 10 -1.057 -4.192 0.984 1.00 0.57 C ATOM 140 CD1 LEU A 10 -1.213 -2.758 0.498 1.00 0.83 C ATOM 141 CD2 LEU A 10 -1.258 -4.279 2.487 1.00 0.79 C ATOM 0 H LEU A 10 -3.426 -6.621 -1.070 1.00 0.43 H new ATOM 0 HA LEU A 10 -1.921 -4.373 -1.759 1.00 0.41 H new ATOM 0 HB2 LEU A 10 -3.038 -4.764 0.406 1.00 0.44 H new ATOM 0 HB3 LEU A 10 -1.970 -6.113 0.737 1.00 0.44 H new ATOM 0 HG LEU A 10 -0.040 -4.509 0.753 1.00 0.57 H new ATOM 0 HD11 LEU A 10 -0.514 -2.115 1.033 1.00 0.83 H new ATOM 0 HD12 LEU A 10 -1.004 -2.711 -0.571 1.00 0.83 H new ATOM 0 HD13 LEU A 10 -2.232 -2.420 0.684 1.00 0.83 H new ATOM 0 HD21 LEU A 10 -0.564 -3.603 2.987 1.00 0.79 H new ATOM 0 HD22 LEU A 10 -2.281 -3.996 2.734 1.00 0.79 H new ATOM 0 HD23 LEU A 10 -1.073 -5.300 2.820 1.00 0.79 H new ATOM 153 N ARG A 11 -0.160 -7.116 -1.080 1.00 0.36 N ATOM 154 CA ARG A 11 1.133 -7.786 -1.225 1.00 0.37 C ATOM 155 C ARG A 11 1.654 -7.742 -2.655 1.00 0.37 C ATOM 156 O ARG A 11 2.717 -7.214 -2.879 1.00 0.37 O ATOM 157 CB ARG A 11 1.090 -9.242 -0.686 1.00 0.40 C ATOM 158 CG ARG A 11 2.334 -10.074 -1.022 1.00 0.50 C ATOM 159 CD ARG A 11 2.394 -11.390 -0.253 1.00 0.59 C ATOM 160 NE ARG A 11 1.199 -12.236 -0.410 1.00 0.96 N ATOM 161 CZ ARG A 11 1.018 -13.404 0.228 1.00 1.40 C ATOM 162 NH1 ARG A 11 2.036 -13.971 0.871 1.00 1.74 N ATOM 163 NH2 ARG A 11 -0.161 -14.025 0.183 1.00 2.00 N ATOM 0 H ARG A 11 -0.870 -7.692 -0.628 1.00 0.36 H new ATOM 0 HA ARG A 11 1.840 -7.226 -0.613 1.00 0.37 H new ATOM 0 HB2 ARG A 11 0.968 -9.213 0.397 1.00 0.40 H new ATOM 0 HB3 ARG A 11 0.211 -9.742 -1.093 1.00 0.40 H new ATOM 0 HG2 ARG A 11 2.347 -10.283 -2.092 1.00 0.50 H new ATOM 0 HG3 ARG A 11 3.227 -9.489 -0.801 1.00 0.50 H new ATOM 0 HD2 ARG A 11 3.268 -11.951 -0.583 1.00 0.59 H new ATOM 0 HD3 ARG A 11 2.535 -11.173 0.806 1.00 0.59 H new ATOM 0 HE ARG A 11 0.465 -11.916 -1.041 1.00 0.96 H new ATOM 0 HH11 ARG A 11 2.950 -13.519 0.878 1.00 1.74 H new ATOM 0 HH12 ARG A 11 1.902 -14.858 1.357 1.00 1.74 H new ATOM 0 HH21 ARG A 11 -0.935 -13.613 -0.339 1.00 2.00 H new ATOM 0 HH22 ARG A 11 -0.289 -14.912 0.671 1.00 2.00 H new ATOM 177 N ARG A 12 0.874 -8.237 -3.609 1.00 0.39 N ATOM 178 CA ARG A 12 1.286 -8.306 -4.999 1.00 0.42 C ATOM 179 C ARG A 12 1.755 -6.936 -5.549 1.00 0.42 C ATOM 180 O ARG A 12 2.792 -6.847 -6.211 1.00 0.49 O ATOM 181 CB ARG A 12 0.130 -8.866 -5.818 1.00 0.52 C ATOM 182 CG ARG A 12 0.374 -8.916 -7.303 1.00 1.15 C ATOM 183 CD ARG A 12 1.563 -9.798 -7.679 1.00 1.30 C ATOM 184 NE ARG A 12 1.333 -11.222 -7.402 1.00 1.59 N ATOM 185 CZ ARG A 12 2.100 -12.225 -7.857 1.00 2.08 C ATOM 186 NH1 ARG A 12 3.200 -11.979 -8.560 1.00 2.14 N ATOM 187 NH2 ARG A 12 1.757 -13.467 -7.588 1.00 2.82 N ATOM 0 H ARG A 12 -0.063 -8.601 -3.436 1.00 0.39 H new ATOM 0 HA ARG A 12 2.151 -8.965 -5.075 1.00 0.42 H new ATOM 0 HB2 ARG A 12 -0.091 -9.874 -5.466 1.00 0.52 H new ATOM 0 HB3 ARG A 12 -0.757 -8.261 -5.630 1.00 0.52 H new ATOM 0 HG2 ARG A 12 -0.521 -9.289 -7.801 1.00 1.15 H new ATOM 0 HG3 ARG A 12 0.546 -7.905 -7.672 1.00 1.15 H new ATOM 0 HD2 ARG A 12 1.782 -9.671 -8.739 1.00 1.30 H new ATOM 0 HD3 ARG A 12 2.443 -9.465 -7.130 1.00 1.30 H new ATOM 0 HE ARG A 12 0.531 -11.467 -6.821 1.00 1.59 H new ATOM 0 HH11 ARG A 12 3.472 -11.017 -8.761 1.00 2.14 H new ATOM 0 HH12 ARG A 12 3.772 -12.752 -8.899 1.00 2.14 H new ATOM 0 HH21 ARG A 12 0.918 -13.657 -7.040 1.00 2.82 H new ATOM 0 HH22 ARG A 12 2.330 -14.239 -7.927 1.00 2.82 H new ATOM 201 N ALA A 13 1.017 -5.887 -5.243 1.00 0.41 N ATOM 202 CA ALA A 13 1.371 -4.558 -5.715 1.00 0.47 C ATOM 203 C ALA A 13 2.598 -4.032 -4.977 1.00 0.43 C ATOM 204 O ALA A 13 3.501 -3.436 -5.582 1.00 0.48 O ATOM 205 CB ALA A 13 0.198 -3.607 -5.547 1.00 0.55 C ATOM 0 H ALA A 13 0.172 -5.926 -4.673 1.00 0.41 H new ATOM 0 HA ALA A 13 1.615 -4.623 -6.775 1.00 0.47 H new ATOM 0 HB1 ALA A 13 0.479 -2.616 -5.905 1.00 0.55 H new ATOM 0 HB2 ALA A 13 -0.652 -3.973 -6.122 1.00 0.55 H new ATOM 0 HB3 ALA A 13 -0.075 -3.548 -4.493 1.00 0.55 H new ATOM 211 N LEU A 14 2.637 -4.306 -3.686 1.00 0.39 N ATOM 212 CA LEU A 14 3.688 -3.838 -2.800 1.00 0.40 C ATOM 213 C LEU A 14 5.027 -4.478 -3.186 1.00 0.39 C ATOM 214 O LEU A 14 6.048 -3.785 -3.321 1.00 0.46 O ATOM 215 CB LEU A 14 3.312 -4.193 -1.353 1.00 0.44 C ATOM 216 CG LEU A 14 4.088 -3.500 -0.247 1.00 0.43 C ATOM 217 CD1 LEU A 14 3.849 -2.002 -0.305 1.00 0.81 C ATOM 218 CD2 LEU A 14 3.678 -4.050 1.108 1.00 0.70 C ATOM 0 H LEU A 14 1.928 -4.869 -3.216 1.00 0.39 H new ATOM 0 HA LEU A 14 3.794 -2.757 -2.889 1.00 0.40 H new ATOM 0 HB2 LEU A 14 2.254 -3.971 -1.214 1.00 0.44 H new ATOM 0 HB3 LEU A 14 3.431 -5.269 -1.227 1.00 0.44 H new ATOM 0 HG LEU A 14 5.152 -3.691 -0.389 1.00 0.43 H new ATOM 0 HD11 LEU A 14 4.409 -1.513 0.492 1.00 0.81 H new ATOM 0 HD12 LEU A 14 4.180 -1.618 -1.270 1.00 0.81 H new ATOM 0 HD13 LEU A 14 2.786 -1.798 -0.179 1.00 0.81 H new ATOM 0 HD21 LEU A 14 4.242 -3.544 1.892 1.00 0.70 H new ATOM 0 HD22 LEU A 14 2.612 -3.881 1.262 1.00 0.70 H new ATOM 0 HD23 LEU A 14 3.885 -5.120 1.144 1.00 0.70 H new ATOM 230 N VAL A 15 4.994 -5.793 -3.400 1.00 0.38 N ATOM 231 CA VAL A 15 6.163 -6.579 -3.791 1.00 0.44 C ATOM 232 C VAL A 15 6.756 -6.045 -5.086 1.00 0.47 C ATOM 233 O VAL A 15 7.982 -5.820 -5.182 1.00 0.54 O ATOM 234 CB VAL A 15 5.797 -8.089 -3.973 1.00 0.51 C ATOM 235 CG1 VAL A 15 6.984 -8.886 -4.488 1.00 0.64 C ATOM 236 CG2 VAL A 15 5.333 -8.684 -2.665 1.00 0.55 C ATOM 0 H VAL A 15 4.144 -6.349 -3.305 1.00 0.38 H new ATOM 0 HA VAL A 15 6.898 -6.492 -2.991 1.00 0.44 H new ATOM 0 HB VAL A 15 4.992 -8.142 -4.705 1.00 0.51 H new ATOM 0 HG11 VAL A 15 6.698 -9.931 -4.604 1.00 0.64 H new ATOM 0 HG12 VAL A 15 7.299 -8.487 -5.452 1.00 0.64 H new ATOM 0 HG13 VAL A 15 7.808 -8.812 -3.778 1.00 0.64 H new ATOM 0 HG21 VAL A 15 5.083 -9.735 -2.812 1.00 0.55 H new ATOM 0 HG22 VAL A 15 6.129 -8.600 -1.925 1.00 0.55 H new ATOM 0 HG23 VAL A 15 4.452 -8.147 -2.313 1.00 0.55 H new ATOM 246 N GLU A 16 5.905 -5.852 -6.085 1.00 0.48 N ATOM 247 CA GLU A 16 6.346 -5.361 -7.367 1.00 0.58 C ATOM 248 C GLU A 16 7.059 -4.035 -7.296 1.00 0.59 C ATOM 249 O GLU A 16 8.195 -3.932 -7.746 1.00 0.74 O ATOM 250 CB GLU A 16 5.233 -5.284 -8.385 1.00 0.69 C ATOM 251 CG GLU A 16 4.806 -6.615 -8.944 1.00 1.08 C ATOM 252 CD GLU A 16 3.868 -6.433 -10.090 1.00 1.37 C ATOM 253 OE1 GLU A 16 4.128 -5.554 -10.940 1.00 1.75 O ATOM 254 OE2 GLU A 16 2.865 -7.153 -10.192 1.00 1.79 O ATOM 0 H GLU A 16 4.903 -6.031 -6.023 1.00 0.48 H new ATOM 0 HA GLU A 16 7.067 -6.108 -7.699 1.00 0.58 H new ATOM 0 HB2 GLU A 16 4.370 -4.803 -7.925 1.00 0.69 H new ATOM 0 HB3 GLU A 16 5.553 -4.644 -9.207 1.00 0.69 H new ATOM 0 HG2 GLU A 16 5.682 -7.175 -9.271 1.00 1.08 H new ATOM 0 HG3 GLU A 16 4.324 -7.204 -8.164 1.00 1.08 H new ATOM 261 N SER A 17 6.446 -3.058 -6.669 1.00 0.55 N ATOM 262 CA SER A 17 6.988 -1.714 -6.681 1.00 0.62 C ATOM 263 C SER A 17 8.182 -1.574 -5.700 1.00 0.66 C ATOM 264 O SER A 17 8.871 -0.550 -5.666 1.00 0.81 O ATOM 265 CB SER A 17 5.878 -0.705 -6.401 1.00 0.66 C ATOM 266 OG SER A 17 6.228 0.591 -6.849 1.00 1.19 O ATOM 0 H SER A 17 5.577 -3.165 -6.146 1.00 0.55 H new ATOM 0 HA SER A 17 7.387 -1.502 -7.673 1.00 0.62 H new ATOM 0 HB2 SER A 17 4.961 -1.026 -6.894 1.00 0.66 H new ATOM 0 HB3 SER A 17 5.672 -0.678 -5.331 1.00 0.66 H new ATOM 0 HG SER A 17 5.932 0.708 -7.776 1.00 1.19 H new ATOM 272 N ALA A 18 8.463 -2.643 -4.957 1.00 0.59 N ATOM 273 CA ALA A 18 9.615 -2.699 -4.055 1.00 0.69 C ATOM 274 C ALA A 18 10.870 -3.095 -4.836 1.00 0.94 C ATOM 275 O ALA A 18 11.898 -3.478 -4.264 1.00 1.31 O ATOM 276 CB ALA A 18 9.359 -3.699 -2.959 1.00 0.71 C ATOM 0 H ALA A 18 7.901 -3.494 -4.962 1.00 0.59 H new ATOM 0 HA ALA A 18 9.767 -1.715 -3.612 1.00 0.69 H new ATOM 0 HB1 ALA A 18 10.220 -3.736 -2.292 1.00 0.71 H new ATOM 0 HB2 ALA A 18 8.475 -3.402 -2.395 1.00 0.71 H new ATOM 0 HB3 ALA A 18 9.197 -4.684 -3.396 1.00 0.71 H new ATOM 282 N GLY A 19 10.745 -3.049 -6.128 1.00 0.84 N ATOM 283 CA GLY A 19 11.799 -3.296 -7.034 1.00 1.12 C ATOM 284 C GLY A 19 11.257 -3.177 -8.420 1.00 1.09 C ATOM 285 O GLY A 19 10.420 -2.301 -8.693 1.00 1.38 O ATOM 0 H GLY A 19 9.862 -2.828 -6.588 1.00 0.84 H new ATOM 0 HA2 GLY A 19 12.609 -2.583 -6.879 1.00 1.12 H new ATOM 0 HA3 GLY A 19 12.215 -4.290 -6.872 1.00 1.12 H new ATOM 289 N GLU A 20 11.659 -4.046 -9.264 1.00 1.07 N ATOM 290 CA GLU A 20 11.190 -4.060 -10.606 1.00 1.31 C ATOM 291 C GLU A 20 10.522 -5.400 -10.868 1.00 1.32 C ATOM 292 O GLU A 20 11.209 -6.421 -11.001 1.00 1.70 O ATOM 293 CB GLU A 20 12.361 -3.852 -11.539 1.00 1.70 C ATOM 294 CG GLU A 20 12.002 -3.728 -12.991 1.00 2.51 C ATOM 295 CD GLU A 20 13.225 -3.648 -13.832 1.00 3.05 C ATOM 296 OE1 GLU A 20 13.830 -2.565 -13.925 1.00 3.58 O ATOM 297 OE2 GLU A 20 13.629 -4.690 -14.402 1.00 3.30 O ATOM 0 H GLU A 20 12.332 -4.781 -9.046 1.00 1.07 H new ATOM 0 HA GLU A 20 10.467 -3.262 -10.774 1.00 1.31 H new ATOM 0 HB2 GLU A 20 12.894 -2.951 -11.234 1.00 1.70 H new ATOM 0 HB3 GLU A 20 13.052 -4.686 -11.421 1.00 1.70 H new ATOM 0 HG2 GLU A 20 11.401 -4.585 -13.296 1.00 2.51 H new ATOM 0 HG3 GLU A 20 11.391 -2.839 -13.145 1.00 2.51 H new ATOM 304 N THR A 21 9.187 -5.398 -10.859 1.00 1.59 N ATOM 305 CA THR A 21 8.378 -6.593 -11.086 1.00 1.78 C ATOM 306 C THR A 21 8.725 -7.678 -10.051 1.00 1.49 C ATOM 307 O THR A 21 9.574 -8.547 -10.288 1.00 1.79 O ATOM 308 CB THR A 21 8.566 -7.095 -12.529 1.00 2.25 C ATOM 309 OG1 THR A 21 8.368 -5.977 -13.433 1.00 2.61 O ATOM 310 CG2 THR A 21 7.552 -8.175 -12.865 1.00 2.75 C ATOM 0 H THR A 21 8.634 -4.557 -10.692 1.00 1.59 H new ATOM 0 HA THR A 21 7.325 -6.344 -10.958 1.00 1.78 H new ATOM 0 HB THR A 21 9.568 -7.512 -12.630 1.00 2.25 H new ATOM 0 HG1 THR A 21 8.486 -6.279 -14.358 1.00 2.61 H new ATOM 0 HG21 THR A 21 7.706 -8.513 -13.890 1.00 2.75 H new ATOM 0 HG22 THR A 21 7.677 -9.016 -12.183 1.00 2.75 H new ATOM 0 HG23 THR A 21 6.544 -7.772 -12.763 1.00 2.75 H new ATOM 318 N ASP A 22 8.139 -7.512 -8.875 1.00 1.18 N ATOM 319 CA ASP A 22 8.364 -8.358 -7.697 1.00 0.96 C ATOM 320 C ASP A 22 9.784 -8.202 -7.226 1.00 0.88 C ATOM 321 O ASP A 22 10.650 -9.052 -7.484 1.00 1.33 O ATOM 322 CB ASP A 22 7.992 -9.845 -7.905 1.00 1.20 C ATOM 323 CG ASP A 22 6.529 -10.050 -8.232 1.00 1.45 C ATOM 324 OD1 ASP A 22 6.178 -9.985 -9.431 1.00 2.09 O ATOM 325 OD2 ASP A 22 5.717 -10.271 -7.315 1.00 1.65 O ATOM 0 H ASP A 22 7.470 -6.762 -8.701 1.00 1.18 H new ATOM 0 HA ASP A 22 7.681 -8.009 -6.922 1.00 0.96 H new ATOM 0 HB2 ASP A 22 8.600 -10.256 -8.711 1.00 1.20 H new ATOM 0 HB3 ASP A 22 8.239 -10.405 -7.003 1.00 1.20 H new ATOM 330 N GLY A 23 10.037 -7.069 -6.602 1.00 0.62 N ATOM 331 CA GLY A 23 11.365 -6.724 -6.170 1.00 0.64 C ATOM 332 C GLY A 23 11.668 -7.238 -4.792 1.00 0.74 C ATOM 333 O GLY A 23 12.670 -7.911 -4.575 1.00 1.25 O ATOM 0 H GLY A 23 9.328 -6.369 -6.384 1.00 0.62 H new ATOM 0 HA2 GLY A 23 12.091 -7.130 -6.875 1.00 0.64 H new ATOM 0 HA3 GLY A 23 11.479 -5.640 -6.184 1.00 0.64 H new ATOM 337 N THR A 24 10.786 -6.957 -3.881 1.00 0.68 N ATOM 338 CA THR A 24 10.946 -7.342 -2.507 1.00 0.78 C ATOM 339 C THR A 24 9.604 -7.869 -2.026 1.00 0.70 C ATOM 340 O THR A 24 8.645 -7.125 -1.963 1.00 0.94 O ATOM 341 CB THR A 24 11.361 -6.102 -1.663 1.00 1.01 C ATOM 342 OG1 THR A 24 12.558 -5.503 -2.221 1.00 1.78 O ATOM 343 CG2 THR A 24 11.622 -6.487 -0.211 1.00 0.96 C ATOM 0 H THR A 24 9.923 -6.447 -4.071 1.00 0.68 H new ATOM 0 HA THR A 24 11.718 -8.104 -2.403 1.00 0.78 H new ATOM 0 HB THR A 24 10.540 -5.386 -1.691 1.00 1.01 H new ATOM 0 HG1 THR A 24 12.307 -4.849 -2.907 1.00 1.78 H new ATOM 0 HG21 THR A 24 11.910 -5.601 0.354 1.00 0.96 H new ATOM 0 HG22 THR A 24 10.717 -6.914 0.220 1.00 0.96 H new ATOM 0 HG23 THR A 24 12.426 -7.222 -0.168 1.00 0.96 H new ATOM 351 N ASP A 25 9.521 -9.167 -1.846 1.00 0.63 N ATOM 352 CA ASP A 25 8.310 -9.825 -1.377 1.00 0.57 C ATOM 353 C ASP A 25 8.016 -9.491 0.074 1.00 0.74 C ATOM 354 O ASP A 25 8.925 -9.298 0.873 1.00 1.73 O ATOM 355 CB ASP A 25 8.411 -11.346 -1.567 1.00 0.66 C ATOM 356 CG ASP A 25 7.242 -12.098 -0.964 1.00 1.34 C ATOM 357 OD1 ASP A 25 6.154 -12.099 -1.547 1.00 2.00 O ATOM 358 OD2 ASP A 25 7.406 -12.704 0.117 1.00 1.86 O ATOM 0 H ASP A 25 10.296 -9.807 -2.021 1.00 0.63 H new ATOM 0 HA ASP A 25 7.481 -9.450 -1.978 1.00 0.57 H new ATOM 0 HB2 ASP A 25 8.469 -11.570 -2.632 1.00 0.66 H new ATOM 0 HB3 ASP A 25 9.337 -11.702 -1.115 1.00 0.66 H new ATOM 363 N LEU A 26 6.753 -9.406 0.395 1.00 0.53 N ATOM 364 CA LEU A 26 6.306 -9.132 1.730 1.00 0.46 C ATOM 365 C LEU A 26 5.308 -10.182 2.136 1.00 0.60 C ATOM 366 O LEU A 26 4.109 -10.007 1.966 1.00 0.86 O ATOM 367 CB LEU A 26 5.660 -7.724 1.900 1.00 0.43 C ATOM 368 CG LEU A 26 6.547 -6.473 1.780 1.00 0.42 C ATOM 369 CD1 LEU A 26 7.789 -6.582 2.641 1.00 0.71 C ATOM 370 CD2 LEU A 26 6.881 -6.146 0.343 1.00 0.79 C ATOM 0 H LEU A 26 5.995 -9.528 -0.277 1.00 0.53 H new ATOM 0 HA LEU A 26 7.190 -9.149 2.367 1.00 0.46 H new ATOM 0 HB2 LEU A 26 4.866 -7.636 1.159 1.00 0.43 H new ATOM 0 HB3 LEU A 26 5.185 -7.697 2.881 1.00 0.43 H new ATOM 0 HG LEU A 26 5.965 -5.634 2.162 1.00 0.42 H new ATOM 0 HD11 LEU A 26 8.390 -5.679 2.529 1.00 0.71 H new ATOM 0 HD12 LEU A 26 7.499 -6.698 3.685 1.00 0.71 H new ATOM 0 HD13 LEU A 26 8.373 -7.448 2.329 1.00 0.71 H new ATOM 0 HD21 LEU A 26 7.509 -5.255 0.309 1.00 0.79 H new ATOM 0 HD22 LEU A 26 7.415 -6.984 -0.106 1.00 0.79 H new ATOM 0 HD23 LEU A 26 5.961 -5.963 -0.212 1.00 0.79 H new ATOM 382 N SER A 27 5.798 -11.295 2.565 1.00 0.69 N ATOM 383 CA SER A 27 4.945 -12.343 3.052 1.00 0.87 C ATOM 384 C SER A 27 5.160 -12.548 4.546 1.00 0.86 C ATOM 385 O SER A 27 6.222 -12.188 5.095 1.00 1.38 O ATOM 386 CB SER A 27 5.167 -13.626 2.263 1.00 1.31 C ATOM 387 OG SER A 27 4.900 -13.411 0.871 1.00 1.77 O ATOM 0 H SER A 27 6.795 -11.511 2.591 1.00 0.69 H new ATOM 0 HA SER A 27 3.905 -12.051 2.906 1.00 0.87 H new ATOM 0 HB2 SER A 27 6.194 -13.968 2.394 1.00 1.31 H new ATOM 0 HB3 SER A 27 4.518 -14.413 2.647 1.00 1.31 H new ATOM 0 HG SER A 27 5.746 -13.293 0.390 1.00 1.77 H new ATOM 393 N GLY A 28 4.156 -13.068 5.197 1.00 0.85 N ATOM 394 CA GLY A 28 4.196 -13.265 6.611 1.00 1.04 C ATOM 395 C GLY A 28 3.520 -12.105 7.265 1.00 0.98 C ATOM 396 O GLY A 28 2.502 -11.613 6.755 1.00 1.37 O ATOM 0 H GLY A 28 3.286 -13.367 4.756 1.00 0.85 H new ATOM 0 HA2 GLY A 28 3.697 -14.196 6.879 1.00 1.04 H new ATOM 0 HA3 GLY A 28 5.227 -13.346 6.954 1.00 1.04 H new ATOM 400 N ASP A 29 4.062 -11.614 8.331 1.00 0.88 N ATOM 401 CA ASP A 29 3.466 -10.465 8.955 1.00 0.85 C ATOM 402 C ASP A 29 4.240 -9.263 8.532 1.00 0.73 C ATOM 403 O ASP A 29 5.286 -8.930 9.101 1.00 0.93 O ATOM 404 CB ASP A 29 3.420 -10.548 10.471 1.00 1.08 C ATOM 405 CG ASP A 29 2.526 -9.475 11.084 1.00 1.69 C ATOM 406 OD1 ASP A 29 2.568 -8.291 10.671 1.00 2.15 O ATOM 407 OD2 ASP A 29 1.720 -9.814 11.977 1.00 2.39 O ATOM 0 H ASP A 29 4.900 -11.977 8.786 1.00 0.88 H new ATOM 0 HA ASP A 29 2.426 -10.410 8.633 1.00 0.85 H new ATOM 0 HB2 ASP A 29 3.058 -11.532 10.768 1.00 1.08 H new ATOM 0 HB3 ASP A 29 4.430 -10.447 10.869 1.00 1.08 H new ATOM 412 N PHE A 30 3.777 -8.658 7.492 1.00 0.56 N ATOM 413 CA PHE A 30 4.414 -7.496 6.961 1.00 0.50 C ATOM 414 C PHE A 30 3.619 -6.259 7.307 1.00 0.41 C ATOM 415 O PHE A 30 3.964 -5.170 6.902 1.00 0.40 O ATOM 416 CB PHE A 30 4.603 -7.624 5.438 1.00 0.50 C ATOM 417 CG PHE A 30 3.326 -7.744 4.632 1.00 0.43 C ATOM 418 CD1 PHE A 30 2.648 -8.950 4.543 1.00 0.50 C ATOM 419 CD2 PHE A 30 2.817 -6.648 3.951 1.00 0.42 C ATOM 420 CE1 PHE A 30 1.495 -9.058 3.795 1.00 0.53 C ATOM 421 CE2 PHE A 30 1.666 -6.752 3.201 1.00 0.45 C ATOM 422 CZ PHE A 30 1.005 -7.956 3.122 1.00 0.50 C ATOM 0 H PHE A 30 2.944 -8.954 6.983 1.00 0.56 H new ATOM 0 HA PHE A 30 5.402 -7.405 7.412 1.00 0.50 H new ATOM 0 HB2 PHE A 30 5.156 -6.754 5.083 1.00 0.50 H new ATOM 0 HB3 PHE A 30 5.222 -8.499 5.238 1.00 0.50 H new ATOM 0 HD1 PHE A 30 3.028 -9.815 5.066 1.00 0.50 H new ATOM 0 HD2 PHE A 30 3.330 -5.700 4.010 1.00 0.42 H new ATOM 0 HE1 PHE A 30 0.976 -10.003 3.735 1.00 0.53 H new ATOM 0 HE2 PHE A 30 1.283 -5.889 2.676 1.00 0.45 H new ATOM 0 HZ PHE A 30 0.103 -8.039 2.534 1.00 0.50 H new ATOM 432 N LEU A 31 2.584 -6.429 8.105 1.00 0.43 N ATOM 433 CA LEU A 31 1.707 -5.323 8.441 1.00 0.44 C ATOM 434 C LEU A 31 2.389 -4.407 9.421 1.00 0.52 C ATOM 435 O LEU A 31 2.285 -3.188 9.324 1.00 0.66 O ATOM 436 CB LEU A 31 0.349 -5.795 8.992 1.00 0.52 C ATOM 437 CG LEU A 31 -0.550 -6.625 8.052 1.00 0.68 C ATOM 438 CD1 LEU A 31 -0.728 -5.951 6.697 1.00 0.88 C ATOM 439 CD2 LEU A 31 -0.066 -8.057 7.910 1.00 1.47 C ATOM 0 H LEU A 31 2.329 -7.319 8.532 1.00 0.43 H new ATOM 0 HA LEU A 31 1.499 -4.778 7.520 1.00 0.44 H new ATOM 0 HB2 LEU A 31 0.537 -6.387 9.888 1.00 0.52 H new ATOM 0 HB3 LEU A 31 -0.212 -4.914 9.304 1.00 0.52 H new ATOM 0 HG LEU A 31 -1.533 -6.671 8.520 1.00 0.68 H new ATOM 0 HD11 LEU A 31 -1.367 -6.568 6.065 1.00 0.88 H new ATOM 0 HD12 LEU A 31 -1.189 -4.973 6.835 1.00 0.88 H new ATOM 0 HD13 LEU A 31 0.245 -5.830 6.220 1.00 0.88 H new ATOM 0 HD21 LEU A 31 -0.731 -8.601 7.239 1.00 1.47 H new ATOM 0 HD22 LEU A 31 0.944 -8.061 7.501 1.00 1.47 H new ATOM 0 HD23 LEU A 31 -0.064 -8.539 8.888 1.00 1.47 H new ATOM 451 N ASP A 32 3.127 -4.999 10.338 1.00 0.60 N ATOM 452 CA ASP A 32 3.892 -4.230 11.315 1.00 0.84 C ATOM 453 C ASP A 32 5.320 -4.030 10.848 1.00 0.71 C ATOM 454 O ASP A 32 6.185 -3.592 11.615 1.00 0.85 O ATOM 455 CB ASP A 32 3.884 -4.886 12.710 1.00 1.20 C ATOM 456 CG ASP A 32 2.570 -4.732 13.438 1.00 1.57 C ATOM 457 OD1 ASP A 32 2.321 -3.644 14.036 1.00 2.05 O ATOM 458 OD2 ASP A 32 1.753 -5.675 13.447 1.00 2.21 O ATOM 0 H ASP A 32 3.217 -6.011 10.432 1.00 0.60 H new ATOM 0 HA ASP A 32 3.403 -3.259 11.401 1.00 0.84 H new ATOM 0 HB2 ASP A 32 4.111 -5.947 12.606 1.00 1.20 H new ATOM 0 HB3 ASP A 32 4.679 -4.448 13.314 1.00 1.20 H new ATOM 463 N LEU A 33 5.571 -4.330 9.599 1.00 0.55 N ATOM 464 CA LEU A 33 6.867 -4.185 9.040 1.00 0.52 C ATOM 465 C LEU A 33 6.934 -2.799 8.414 1.00 0.51 C ATOM 466 O LEU A 33 6.258 -2.511 7.432 1.00 0.77 O ATOM 467 CB LEU A 33 7.100 -5.296 8.014 1.00 0.60 C ATOM 468 CG LEU A 33 8.509 -5.481 7.523 1.00 0.84 C ATOM 469 CD1 LEU A 33 9.458 -5.755 8.686 1.00 1.48 C ATOM 470 CD2 LEU A 33 8.564 -6.614 6.509 1.00 1.44 C ATOM 0 H LEU A 33 4.870 -4.683 8.948 1.00 0.55 H new ATOM 0 HA LEU A 33 7.651 -4.275 9.792 1.00 0.52 H new ATOM 0 HB2 LEU A 33 6.766 -6.237 8.451 1.00 0.60 H new ATOM 0 HB3 LEU A 33 6.463 -5.101 7.152 1.00 0.60 H new ATOM 0 HG LEU A 33 8.830 -4.559 7.037 1.00 0.84 H new ATOM 0 HD11 LEU A 33 10.471 -5.885 8.306 1.00 1.48 H new ATOM 0 HD12 LEU A 33 9.436 -4.914 9.379 1.00 1.48 H new ATOM 0 HD13 LEU A 33 9.146 -6.661 9.205 1.00 1.48 H new ATOM 0 HD21 LEU A 33 9.589 -6.740 6.159 1.00 1.44 H new ATOM 0 HD22 LEU A 33 8.224 -7.538 6.977 1.00 1.44 H new ATOM 0 HD23 LEU A 33 7.919 -6.377 5.663 1.00 1.44 H new ATOM 482 N ARG A 34 7.705 -1.938 9.036 1.00 0.35 N ATOM 483 CA ARG A 34 7.772 -0.528 8.674 1.00 0.37 C ATOM 484 C ARG A 34 8.453 -0.313 7.320 1.00 0.37 C ATOM 485 O ARG A 34 9.528 -0.859 7.074 1.00 0.49 O ATOM 486 CB ARG A 34 8.509 0.238 9.773 1.00 0.44 C ATOM 487 CG ARG A 34 7.876 0.059 11.151 1.00 0.53 C ATOM 488 CD ARG A 34 8.552 0.914 12.224 1.00 0.95 C ATOM 489 NE ARG A 34 8.552 2.337 11.865 1.00 1.56 N ATOM 490 CZ ARG A 34 7.451 3.076 11.641 1.00 2.31 C ATOM 491 NH1 ARG A 34 6.246 2.613 11.977 1.00 2.63 N ATOM 492 NH2 ARG A 34 7.559 4.281 11.124 1.00 3.28 N ATOM 0 H ARG A 34 8.312 -2.192 9.816 1.00 0.35 H new ATOM 0 HA ARG A 34 6.754 -0.151 8.578 1.00 0.37 H new ATOM 0 HB2 ARG A 34 9.546 -0.097 9.809 1.00 0.44 H new ATOM 0 HB3 ARG A 34 8.525 1.298 9.521 1.00 0.44 H new ATOM 0 HG2 ARG A 34 6.819 0.319 11.098 1.00 0.53 H new ATOM 0 HG3 ARG A 34 7.932 -0.991 11.439 1.00 0.53 H new ATOM 0 HD2 ARG A 34 8.037 0.779 13.175 1.00 0.95 H new ATOM 0 HD3 ARG A 34 9.578 0.575 12.366 1.00 0.95 H new ATOM 0 HE ARG A 34 9.456 2.801 11.779 1.00 1.56 H new ATOM 0 HH11 ARG A 34 6.155 1.693 12.407 1.00 2.63 H new ATOM 0 HH12 ARG A 34 5.416 3.179 11.804 1.00 2.63 H new ATOM 0 HH21 ARG A 34 8.479 4.656 10.892 1.00 3.28 H new ATOM 0 HH22 ARG A 34 6.723 4.840 10.955 1.00 3.28 H new ATOM 506 N PHE A 35 7.837 0.511 6.459 1.00 0.32 N ATOM 507 CA PHE A 35 8.373 0.791 5.111 1.00 0.35 C ATOM 508 C PHE A 35 9.779 1.364 5.148 1.00 0.46 C ATOM 509 O PHE A 35 10.637 0.973 4.359 1.00 0.53 O ATOM 510 CB PHE A 35 7.464 1.716 4.309 1.00 0.33 C ATOM 511 CG PHE A 35 6.195 1.092 3.837 1.00 0.34 C ATOM 512 CD1 PHE A 35 6.224 -0.073 3.098 1.00 0.43 C ATOM 513 CD2 PHE A 35 4.980 1.674 4.108 1.00 0.37 C ATOM 514 CE1 PHE A 35 5.064 -0.645 2.641 1.00 0.52 C ATOM 515 CE2 PHE A 35 3.814 1.109 3.647 1.00 0.44 C ATOM 516 CZ PHE A 35 3.856 -0.052 2.911 1.00 0.53 C ATOM 0 H PHE A 35 6.966 0.998 6.669 1.00 0.32 H new ATOM 0 HA PHE A 35 8.413 -0.177 4.611 1.00 0.35 H new ATOM 0 HB2 PHE A 35 7.220 2.583 4.922 1.00 0.33 H new ATOM 0 HB3 PHE A 35 8.016 2.083 3.443 1.00 0.33 H new ATOM 0 HD1 PHE A 35 7.172 -0.540 2.877 1.00 0.43 H new ATOM 0 HD2 PHE A 35 4.940 2.584 4.689 1.00 0.37 H new ATOM 0 HE1 PHE A 35 5.101 -1.561 2.070 1.00 0.52 H new ATOM 0 HE2 PHE A 35 2.865 1.577 3.863 1.00 0.44 H new ATOM 0 HZ PHE A 35 2.941 -0.496 2.547 1.00 0.53 H new ATOM 526 N GLU A 36 10.004 2.271 6.070 1.00 0.59 N ATOM 527 CA GLU A 36 11.310 2.893 6.282 1.00 0.80 C ATOM 528 C GLU A 36 12.395 1.846 6.574 1.00 0.82 C ATOM 529 O GLU A 36 13.552 2.015 6.207 1.00 0.94 O ATOM 530 CB GLU A 36 11.220 3.899 7.428 1.00 1.02 C ATOM 531 CG GLU A 36 10.580 3.325 8.684 1.00 1.13 C ATOM 532 CD GLU A 36 10.595 4.274 9.840 1.00 1.46 C ATOM 533 OE1 GLU A 36 9.764 5.193 9.876 1.00 1.87 O ATOM 534 OE2 GLU A 36 11.395 4.074 10.763 1.00 1.95 O ATOM 0 H GLU A 36 9.282 2.609 6.707 1.00 0.59 H new ATOM 0 HA GLU A 36 11.593 3.410 5.365 1.00 0.80 H new ATOM 0 HB2 GLU A 36 12.222 4.255 7.669 1.00 1.02 H new ATOM 0 HB3 GLU A 36 10.645 4.764 7.098 1.00 1.02 H new ATOM 0 HG2 GLU A 36 9.549 3.047 8.464 1.00 1.13 H new ATOM 0 HG3 GLU A 36 11.104 2.411 8.966 1.00 1.13 H new ATOM 541 N ASP A 37 11.995 0.751 7.187 1.00 0.76 N ATOM 542 CA ASP A 37 12.914 -0.310 7.550 1.00 0.84 C ATOM 543 C ASP A 37 13.180 -1.213 6.367 1.00 0.79 C ATOM 544 O ASP A 37 14.298 -1.676 6.168 1.00 0.97 O ATOM 545 CB ASP A 37 12.348 -1.132 8.712 1.00 0.93 C ATOM 546 CG ASP A 37 13.221 -2.313 9.090 1.00 1.26 C ATOM 547 OD1 ASP A 37 14.211 -2.130 9.830 1.00 1.31 O ATOM 548 OD2 ASP A 37 12.918 -3.448 8.692 1.00 1.98 O ATOM 0 H ASP A 37 11.025 0.571 7.448 1.00 0.76 H new ATOM 0 HA ASP A 37 13.853 0.147 7.861 1.00 0.84 H new ATOM 0 HB2 ASP A 37 12.227 -0.485 9.581 1.00 0.93 H new ATOM 0 HB3 ASP A 37 11.355 -1.494 8.443 1.00 0.93 H new ATOM 553 N ILE A 38 12.171 -1.421 5.555 1.00 0.62 N ATOM 554 CA ILE A 38 12.266 -2.344 4.435 1.00 0.62 C ATOM 555 C ILE A 38 12.618 -1.665 3.108 1.00 0.63 C ATOM 556 O ILE A 38 12.339 -2.198 2.035 1.00 0.69 O ATOM 557 CB ILE A 38 11.000 -3.228 4.303 1.00 0.63 C ATOM 558 CG1 ILE A 38 9.728 -2.367 4.204 1.00 0.55 C ATOM 559 CG2 ILE A 38 10.922 -4.175 5.485 1.00 0.72 C ATOM 560 CD1 ILE A 38 8.434 -3.155 4.091 1.00 0.65 C ATOM 0 H ILE A 38 11.265 -0.962 5.646 1.00 0.62 H new ATOM 0 HA ILE A 38 13.106 -2.998 4.669 1.00 0.62 H new ATOM 0 HB ILE A 38 11.070 -3.809 3.383 1.00 0.63 H new ATOM 0 HG12 ILE A 38 9.671 -1.725 5.083 1.00 0.55 H new ATOM 0 HG13 ILE A 38 9.816 -1.712 3.337 1.00 0.55 H new ATOM 0 HG21 ILE A 38 10.032 -4.798 5.394 1.00 0.72 H new ATOM 0 HG22 ILE A 38 11.808 -4.809 5.502 1.00 0.72 H new ATOM 0 HG23 ILE A 38 10.869 -3.600 6.409 1.00 0.72 H new ATOM 0 HD11 ILE A 38 7.592 -2.465 4.026 1.00 0.65 H new ATOM 0 HD12 ILE A 38 8.463 -3.776 3.196 1.00 0.65 H new ATOM 0 HD13 ILE A 38 8.316 -3.789 4.969 1.00 0.65 H new ATOM 572 N GLY A 39 13.313 -0.543 3.201 1.00 0.66 N ATOM 573 CA GLY A 39 13.809 0.159 2.025 1.00 0.76 C ATOM 574 C GLY A 39 12.719 0.670 1.099 1.00 0.64 C ATOM 575 O GLY A 39 12.724 0.380 -0.110 1.00 0.74 O ATOM 0 H GLY A 39 13.549 -0.095 4.086 1.00 0.66 H new ATOM 0 HA2 GLY A 39 14.419 1.002 2.349 1.00 0.76 H new ATOM 0 HA3 GLY A 39 14.462 -0.510 1.465 1.00 0.76 H new ATOM 579 N TYR A 40 11.777 1.393 1.646 1.00 0.50 N ATOM 580 CA TYR A 40 10.738 1.994 0.858 1.00 0.41 C ATOM 581 C TYR A 40 10.829 3.486 0.853 1.00 0.40 C ATOM 582 O TYR A 40 10.659 4.135 1.890 1.00 0.57 O ATOM 583 CB TYR A 40 9.358 1.596 1.332 1.00 0.43 C ATOM 584 CG TYR A 40 8.800 0.342 0.730 1.00 0.41 C ATOM 585 CD1 TYR A 40 9.262 -0.903 1.102 1.00 0.67 C ATOM 586 CD2 TYR A 40 7.766 0.415 -0.193 1.00 0.65 C ATOM 587 CE1 TYR A 40 8.709 -2.049 0.580 1.00 0.99 C ATOM 588 CE2 TYR A 40 7.212 -0.719 -0.729 1.00 0.97 C ATOM 589 CZ TYR A 40 7.688 -1.953 -0.336 1.00 1.10 C ATOM 590 OH TYR A 40 7.130 -3.092 -0.835 1.00 1.52 O ATOM 0 H TYR A 40 11.710 1.580 2.646 1.00 0.50 H new ATOM 0 HA TYR A 40 10.889 1.621 -0.155 1.00 0.41 H new ATOM 0 HB2 TYR A 40 9.387 1.476 2.415 1.00 0.43 H new ATOM 0 HB3 TYR A 40 8.671 2.415 1.121 1.00 0.43 H new ATOM 0 HD1 TYR A 40 10.070 -0.979 1.814 1.00 0.67 H new ATOM 0 HD2 TYR A 40 7.391 1.382 -0.494 1.00 0.65 H new ATOM 0 HE1 TYR A 40 9.074 -3.018 0.887 1.00 0.99 H new ATOM 0 HE2 TYR A 40 6.412 -0.647 -1.451 1.00 0.97 H new ATOM 0 HH TYR A 40 6.760 -2.912 -1.724 1.00 1.52 H new ATOM 600 N ASP A 41 11.100 4.018 -0.295 1.00 0.45 N ATOM 601 CA ASP A 41 11.058 5.446 -0.514 1.00 0.57 C ATOM 602 C ASP A 41 9.643 5.764 -0.934 1.00 0.46 C ATOM 603 O ASP A 41 8.951 4.876 -1.491 1.00 0.44 O ATOM 604 CB ASP A 41 12.051 5.859 -1.621 1.00 0.78 C ATOM 605 CG ASP A 41 12.008 7.349 -1.955 1.00 1.35 C ATOM 606 OD1 ASP A 41 11.222 7.742 -2.839 1.00 2.04 O ATOM 607 OD2 ASP A 41 12.784 8.143 -1.359 1.00 1.88 O ATOM 0 H ASP A 41 11.360 3.478 -1.120 1.00 0.45 H new ATOM 0 HA ASP A 41 11.341 5.990 0.387 1.00 0.57 H new ATOM 0 HB2 ASP A 41 13.061 5.594 -1.309 1.00 0.78 H new ATOM 0 HB3 ASP A 41 11.836 5.286 -2.523 1.00 0.78 H new ATOM 612 N SER A 42 9.186 6.965 -0.677 1.00 0.46 N ATOM 613 CA SER A 42 7.837 7.340 -0.999 1.00 0.47 C ATOM 614 C SER A 42 7.521 7.230 -2.484 1.00 0.45 C ATOM 615 O SER A 42 6.383 7.023 -2.824 1.00 0.49 O ATOM 616 CB SER A 42 7.506 8.708 -0.466 1.00 0.66 C ATOM 617 OG SER A 42 8.544 9.636 -0.857 1.00 1.03 O ATOM 0 H SER A 42 9.737 7.704 -0.241 1.00 0.46 H new ATOM 0 HA SER A 42 7.194 6.616 -0.499 1.00 0.47 H new ATOM 0 HB2 SER A 42 6.542 9.038 -0.853 1.00 0.66 H new ATOM 0 HB3 SER A 42 7.420 8.677 0.620 1.00 0.66 H new ATOM 622 N LEU A 43 8.525 7.327 -3.361 1.00 0.51 N ATOM 623 CA LEU A 43 8.286 7.171 -4.798 1.00 0.63 C ATOM 624 C LEU A 43 7.687 5.796 -5.081 1.00 0.56 C ATOM 625 O LEU A 43 6.650 5.682 -5.734 1.00 0.61 O ATOM 626 CB LEU A 43 9.572 7.331 -5.606 1.00 0.82 C ATOM 627 CG LEU A 43 9.428 7.173 -7.125 1.00 1.11 C ATOM 628 CD1 LEU A 43 8.589 8.297 -7.721 1.00 1.63 C ATOM 629 CD2 LEU A 43 10.787 7.088 -7.791 1.00 1.86 C ATOM 0 H LEU A 43 9.496 7.510 -3.107 1.00 0.51 H new ATOM 0 HA LEU A 43 7.590 7.954 -5.100 1.00 0.63 H new ATOM 0 HB2 LEU A 43 9.988 8.317 -5.400 1.00 0.82 H new ATOM 0 HB3 LEU A 43 10.296 6.598 -5.250 1.00 0.82 H new ATOM 0 HG LEU A 43 8.903 6.237 -7.316 1.00 1.11 H new ATOM 0 HD11 LEU A 43 8.506 8.157 -8.799 1.00 1.63 H new ATOM 0 HD12 LEU A 43 7.594 8.284 -7.275 1.00 1.63 H new ATOM 0 HD13 LEU A 43 9.066 9.255 -7.516 1.00 1.63 H new ATOM 0 HD21 LEU A 43 10.658 6.976 -8.868 1.00 1.86 H new ATOM 0 HD22 LEU A 43 11.350 7.998 -7.585 1.00 1.86 H new ATOM 0 HD23 LEU A 43 11.331 6.228 -7.400 1.00 1.86 H new ATOM 641 N ALA A 44 8.313 4.768 -4.529 1.00 0.50 N ATOM 642 CA ALA A 44 7.862 3.401 -4.720 1.00 0.48 C ATOM 643 C ALA A 44 6.557 3.183 -3.974 1.00 0.41 C ATOM 644 O ALA A 44 5.675 2.459 -4.423 1.00 0.47 O ATOM 645 CB ALA A 44 8.924 2.419 -4.245 1.00 0.51 C ATOM 0 H ALA A 44 9.141 4.858 -3.941 1.00 0.50 H new ATOM 0 HA ALA A 44 7.693 3.227 -5.783 1.00 0.48 H new ATOM 0 HB1 ALA A 44 8.570 1.399 -4.395 1.00 0.51 H new ATOM 0 HB2 ALA A 44 9.841 2.572 -4.813 1.00 0.51 H new ATOM 0 HB3 ALA A 44 9.122 2.582 -3.186 1.00 0.51 H new ATOM 651 N LEU A 45 6.430 3.854 -2.855 1.00 0.34 N ATOM 652 CA LEU A 45 5.248 3.765 -2.028 1.00 0.31 C ATOM 653 C LEU A 45 4.029 4.368 -2.754 1.00 0.32 C ATOM 654 O LEU A 45 2.950 3.769 -2.782 1.00 0.34 O ATOM 655 CB LEU A 45 5.510 4.465 -0.693 1.00 0.29 C ATOM 656 CG LEU A 45 4.401 4.390 0.342 1.00 0.33 C ATOM 657 CD1 LEU A 45 4.065 2.941 0.648 1.00 0.86 C ATOM 658 CD2 LEU A 45 4.829 5.112 1.607 1.00 0.86 C ATOM 0 H LEU A 45 7.147 4.481 -2.489 1.00 0.34 H new ATOM 0 HA LEU A 45 5.020 2.717 -1.832 1.00 0.31 H new ATOM 0 HB2 LEU A 45 6.413 4.039 -0.256 1.00 0.29 H new ATOM 0 HB3 LEU A 45 5.718 5.516 -0.894 1.00 0.29 H new ATOM 0 HG LEU A 45 3.509 4.874 -0.056 1.00 0.33 H new ATOM 0 HD11 LEU A 45 3.269 2.901 1.391 1.00 0.86 H new ATOM 0 HD12 LEU A 45 3.735 2.444 -0.264 1.00 0.86 H new ATOM 0 HD13 LEU A 45 4.950 2.437 1.037 1.00 0.86 H new ATOM 0 HD21 LEU A 45 4.030 5.055 2.346 1.00 0.86 H new ATOM 0 HD22 LEU A 45 5.728 4.643 2.007 1.00 0.86 H new ATOM 0 HD23 LEU A 45 5.037 6.157 1.377 1.00 0.86 H new ATOM 670 N MET A 46 4.226 5.528 -3.364 1.00 0.35 N ATOM 671 CA MET A 46 3.183 6.208 -4.146 1.00 0.39 C ATOM 672 C MET A 46 2.807 5.362 -5.325 1.00 0.41 C ATOM 673 O MET A 46 1.644 5.187 -5.618 1.00 0.46 O ATOM 674 CB MET A 46 3.672 7.560 -4.669 1.00 0.46 C ATOM 675 CG MET A 46 3.973 8.582 -3.606 1.00 0.50 C ATOM 676 SD MET A 46 2.519 9.138 -2.725 1.00 0.85 S ATOM 677 CE MET A 46 3.290 10.236 -1.545 1.00 1.73 C ATOM 0 H MET A 46 5.113 6.032 -3.335 1.00 0.35 H new ATOM 0 HA MET A 46 2.327 6.365 -3.490 1.00 0.39 H new ATOM 0 HB2 MET A 46 4.572 7.399 -5.262 1.00 0.46 H new ATOM 0 HB3 MET A 46 2.916 7.968 -5.340 1.00 0.46 H new ATOM 0 HG2 MET A 46 4.680 8.157 -2.894 1.00 0.50 H new ATOM 0 HG3 MET A 46 4.461 9.441 -4.066 1.00 0.50 H new ATOM 0 HE1 MET A 46 3.291 9.769 -0.560 1.00 1.73 H new ATOM 0 HE2 MET A 46 4.316 10.437 -1.852 1.00 1.73 H new ATOM 0 HE3 MET A 46 2.734 11.173 -1.502 1.00 1.73 H new ATOM 687 N GLU A 47 3.825 4.831 -5.970 1.00 0.40 N ATOM 688 CA GLU A 47 3.703 3.993 -7.148 1.00 0.44 C ATOM 689 C GLU A 47 2.830 2.754 -6.796 1.00 0.42 C ATOM 690 O GLU A 47 1.929 2.371 -7.551 1.00 0.50 O ATOM 691 CB GLU A 47 5.136 3.601 -7.543 1.00 0.49 C ATOM 692 CG GLU A 47 5.398 3.282 -9.013 1.00 0.71 C ATOM 693 CD GLU A 47 4.611 2.127 -9.548 1.00 0.88 C ATOM 694 OE1 GLU A 47 4.802 0.985 -9.071 1.00 1.63 O ATOM 695 OE2 GLU A 47 3.790 2.338 -10.464 1.00 1.43 O ATOM 0 H GLU A 47 4.792 4.975 -5.680 1.00 0.40 H new ATOM 0 HA GLU A 47 3.217 4.499 -7.982 1.00 0.44 H new ATOM 0 HB2 GLU A 47 5.800 4.415 -7.252 1.00 0.49 H new ATOM 0 HB3 GLU A 47 5.421 2.730 -6.953 1.00 0.49 H new ATOM 0 HG2 GLU A 47 5.172 4.166 -9.609 1.00 0.71 H new ATOM 0 HG3 GLU A 47 6.460 3.073 -9.142 1.00 0.71 H new ATOM 702 N THR A 48 3.089 2.180 -5.624 1.00 0.38 N ATOM 703 CA THR A 48 2.313 1.063 -5.103 1.00 0.38 C ATOM 704 C THR A 48 0.849 1.506 -4.869 1.00 0.37 C ATOM 705 O THR A 48 -0.097 0.912 -5.422 1.00 0.41 O ATOM 706 CB THR A 48 2.907 0.590 -3.747 1.00 0.39 C ATOM 707 OG1 THR A 48 4.282 0.210 -3.903 1.00 0.47 O ATOM 708 CG2 THR A 48 2.119 -0.592 -3.198 1.00 0.42 C ATOM 0 H THR A 48 3.846 2.479 -5.009 1.00 0.38 H new ATOM 0 HA THR A 48 2.347 0.249 -5.827 1.00 0.38 H new ATOM 0 HB THR A 48 2.841 1.422 -3.046 1.00 0.39 H new ATOM 0 HG1 THR A 48 4.840 1.014 -3.952 1.00 0.47 H new ATOM 0 HG21 THR A 48 2.551 -0.908 -2.248 1.00 0.42 H new ATOM 0 HG22 THR A 48 1.081 -0.297 -3.044 1.00 0.42 H new ATOM 0 HG23 THR A 48 2.160 -1.418 -3.908 1.00 0.42 H new ATOM 716 N ALA A 49 0.686 2.545 -4.046 1.00 0.35 N ATOM 717 CA ALA A 49 -0.621 3.065 -3.663 1.00 0.38 C ATOM 718 C ALA A 49 -1.463 3.427 -4.878 1.00 0.40 C ATOM 719 O ALA A 49 -2.596 2.986 -4.984 1.00 0.42 O ATOM 720 CB ALA A 49 -0.471 4.268 -2.742 1.00 0.42 C ATOM 0 H ALA A 49 1.466 3.050 -3.626 1.00 0.35 H new ATOM 0 HA ALA A 49 -1.142 2.273 -3.125 1.00 0.38 H new ATOM 0 HB1 ALA A 49 -1.458 4.641 -2.468 1.00 0.42 H new ATOM 0 HB2 ALA A 49 0.068 3.972 -1.842 1.00 0.42 H new ATOM 0 HB3 ALA A 49 0.084 5.053 -3.256 1.00 0.42 H new ATOM 726 N ALA A 50 -0.866 4.162 -5.815 1.00 0.43 N ATOM 727 CA ALA A 50 -1.540 4.650 -7.028 1.00 0.48 C ATOM 728 C ALA A 50 -2.187 3.523 -7.812 1.00 0.47 C ATOM 729 O ALA A 50 -3.314 3.665 -8.323 1.00 0.51 O ATOM 730 CB ALA A 50 -0.551 5.392 -7.907 1.00 0.58 C ATOM 0 H ALA A 50 0.113 4.442 -5.757 1.00 0.43 H new ATOM 0 HA ALA A 50 -2.333 5.329 -6.713 1.00 0.48 H new ATOM 0 HB1 ALA A 50 -1.058 5.750 -8.803 1.00 0.58 H new ATOM 0 HB2 ALA A 50 -0.142 6.240 -7.358 1.00 0.58 H new ATOM 0 HB3 ALA A 50 0.258 4.720 -8.192 1.00 0.58 H new ATOM 736 N ARG A 51 -1.487 2.411 -7.876 1.00 0.46 N ATOM 737 CA ARG A 51 -1.939 1.219 -8.565 1.00 0.51 C ATOM 738 C ARG A 51 -3.216 0.687 -7.920 1.00 0.49 C ATOM 739 O ARG A 51 -4.191 0.364 -8.606 1.00 0.62 O ATOM 740 CB ARG A 51 -0.821 0.186 -8.512 1.00 0.57 C ATOM 741 CG ARG A 51 -1.098 -1.150 -9.166 1.00 0.79 C ATOM 742 CD ARG A 51 0.149 -2.002 -9.079 1.00 0.80 C ATOM 743 NE ARG A 51 -0.015 -3.345 -9.622 1.00 1.38 N ATOM 744 CZ ARG A 51 0.999 -4.141 -9.980 1.00 1.81 C ATOM 745 NH1 ARG A 51 2.250 -3.660 -10.042 1.00 1.82 N ATOM 746 NH2 ARG A 51 0.759 -5.401 -10.326 1.00 2.77 N ATOM 0 H ARG A 51 -0.570 2.307 -7.442 1.00 0.46 H new ATOM 0 HA ARG A 51 -2.172 1.447 -9.605 1.00 0.51 H new ATOM 0 HB2 ARG A 51 0.063 0.617 -8.981 1.00 0.57 H new ATOM 0 HB3 ARG A 51 -0.572 0.008 -7.466 1.00 0.57 H new ATOM 0 HG2 ARG A 51 -1.931 -1.648 -8.670 1.00 0.79 H new ATOM 0 HG3 ARG A 51 -1.386 -1.008 -10.208 1.00 0.79 H new ATOM 0 HD2 ARG A 51 0.957 -1.501 -9.612 1.00 0.80 H new ATOM 0 HD3 ARG A 51 0.454 -2.077 -8.035 1.00 0.80 H new ATOM 0 HE ARG A 51 -0.964 -3.701 -9.736 1.00 1.38 H new ATOM 0 HH11 ARG A 51 2.432 -2.682 -9.815 1.00 1.82 H new ATOM 0 HH12 ARG A 51 3.019 -4.272 -10.316 1.00 1.82 H new ATOM 0 HH21 ARG A 51 -0.196 -5.759 -10.318 1.00 2.77 H new ATOM 0 HH22 ARG A 51 1.530 -6.010 -10.599 1.00 2.77 H new ATOM 760 N LEU A 52 -3.220 0.637 -6.604 1.00 0.41 N ATOM 761 CA LEU A 52 -4.377 0.170 -5.866 1.00 0.40 C ATOM 762 C LEU A 52 -5.513 1.183 -5.962 1.00 0.37 C ATOM 763 O LEU A 52 -6.664 0.817 -6.238 1.00 0.41 O ATOM 764 CB LEU A 52 -4.037 -0.082 -4.394 1.00 0.39 C ATOM 765 CG LEU A 52 -2.979 -1.145 -4.087 1.00 0.46 C ATOM 766 CD1 LEU A 52 -2.850 -1.316 -2.586 1.00 0.49 C ATOM 767 CD2 LEU A 52 -3.335 -2.471 -4.736 1.00 0.56 C ATOM 0 H LEU A 52 -2.431 0.915 -6.020 1.00 0.41 H new ATOM 0 HA LEU A 52 -4.693 -0.773 -6.312 1.00 0.40 H new ATOM 0 HB2 LEU A 52 -3.704 0.860 -3.959 1.00 0.39 H new ATOM 0 HB3 LEU A 52 -4.956 -0.363 -3.879 1.00 0.39 H new ATOM 0 HG LEU A 52 -2.025 -0.814 -4.498 1.00 0.46 H new ATOM 0 HD11 LEU A 52 -2.096 -2.073 -2.369 1.00 0.49 H new ATOM 0 HD12 LEU A 52 -2.552 -0.369 -2.136 1.00 0.49 H new ATOM 0 HD13 LEU A 52 -3.808 -1.629 -2.172 1.00 0.49 H new ATOM 0 HD21 LEU A 52 -2.567 -3.208 -4.502 1.00 0.56 H new ATOM 0 HD22 LEU A 52 -4.297 -2.816 -4.356 1.00 0.56 H new ATOM 0 HD23 LEU A 52 -3.397 -2.342 -5.817 1.00 0.56 H new ATOM 779 N GLU A 53 -5.171 2.456 -5.754 1.00 0.37 N ATOM 780 CA GLU A 53 -6.130 3.553 -5.783 1.00 0.38 C ATOM 781 C GLU A 53 -6.908 3.583 -7.068 1.00 0.40 C ATOM 782 O GLU A 53 -8.131 3.502 -7.053 1.00 0.44 O ATOM 783 CB GLU A 53 -5.463 4.902 -5.667 1.00 0.46 C ATOM 784 CG GLU A 53 -4.671 5.182 -4.422 1.00 0.64 C ATOM 785 CD GLU A 53 -4.017 6.529 -4.540 1.00 1.43 C ATOM 786 OE1 GLU A 53 -4.734 7.543 -4.518 1.00 1.52 O ATOM 787 OE2 GLU A 53 -2.801 6.604 -4.744 1.00 2.19 O ATOM 0 H GLU A 53 -4.215 2.753 -5.560 1.00 0.37 H new ATOM 0 HA GLU A 53 -6.784 3.372 -4.930 1.00 0.38 H new ATOM 0 HB2 GLU A 53 -4.798 5.022 -6.522 1.00 0.46 H new ATOM 0 HB3 GLU A 53 -6.235 5.667 -5.753 1.00 0.46 H new ATOM 0 HG2 GLU A 53 -5.324 5.157 -3.549 1.00 0.64 H new ATOM 0 HG3 GLU A 53 -3.915 4.410 -4.277 1.00 0.64 H new ATOM 794 N SER A 54 -6.187 3.673 -8.172 1.00 0.44 N ATOM 795 CA SER A 54 -6.787 3.849 -9.481 1.00 0.51 C ATOM 796 C SER A 54 -7.682 2.674 -9.854 1.00 0.51 C ATOM 797 O SER A 54 -8.733 2.857 -10.461 1.00 0.58 O ATOM 798 CB SER A 54 -5.691 4.064 -10.517 1.00 0.61 C ATOM 799 OG SER A 54 -4.821 5.123 -10.095 1.00 1.18 O ATOM 0 H SER A 54 -5.168 3.626 -8.185 1.00 0.44 H new ATOM 0 HA SER A 54 -7.427 4.731 -9.455 1.00 0.51 H new ATOM 0 HB2 SER A 54 -5.121 3.145 -10.652 1.00 0.61 H new ATOM 0 HB3 SER A 54 -6.134 4.309 -11.482 1.00 0.61 H new ATOM 0 HG SER A 54 -4.166 4.773 -9.456 1.00 1.18 H new ATOM 805 N ARG A 55 -7.287 1.483 -9.445 1.00 0.49 N ATOM 806 CA ARG A 55 -8.062 0.302 -9.728 1.00 0.53 C ATOM 807 C ARG A 55 -9.343 0.276 -8.883 1.00 0.54 C ATOM 808 O ARG A 55 -10.443 0.148 -9.408 1.00 0.67 O ATOM 809 CB ARG A 55 -7.221 -0.952 -9.481 1.00 0.60 C ATOM 810 CG ARG A 55 -7.966 -2.257 -9.702 1.00 0.76 C ATOM 811 CD ARG A 55 -7.070 -3.448 -9.438 1.00 0.93 C ATOM 812 NE ARG A 55 -7.813 -4.706 -9.494 1.00 1.46 N ATOM 813 CZ ARG A 55 -7.594 -5.745 -8.685 1.00 2.05 C ATOM 814 NH1 ARG A 55 -6.533 -5.755 -7.895 1.00 2.15 N ATOM 815 NH2 ARG A 55 -8.402 -6.789 -8.704 1.00 2.93 N ATOM 0 H ARG A 55 -6.432 1.313 -8.915 1.00 0.49 H new ATOM 0 HA ARG A 55 -8.354 0.321 -10.778 1.00 0.53 H new ATOM 0 HB2 ARG A 55 -6.352 -0.928 -10.138 1.00 0.60 H new ATOM 0 HB3 ARG A 55 -6.848 -0.929 -8.457 1.00 0.60 H new ATOM 0 HG2 ARG A 55 -8.835 -2.299 -9.045 1.00 0.76 H new ATOM 0 HG3 ARG A 55 -8.338 -2.298 -10.726 1.00 0.76 H new ATOM 0 HD2 ARG A 55 -6.265 -3.468 -10.173 1.00 0.93 H new ATOM 0 HD3 ARG A 55 -6.605 -3.343 -8.458 1.00 0.93 H new ATOM 0 HE ARG A 55 -8.547 -4.796 -10.197 1.00 1.46 H new ATOM 0 HH11 ARG A 55 -5.883 -4.969 -7.904 1.00 2.15 H new ATOM 0 HH12 ARG A 55 -6.365 -6.549 -7.277 1.00 2.15 H new ATOM 0 HH21 ARG A 55 -9.200 -6.805 -9.340 1.00 2.93 H new ATOM 0 HH22 ARG A 55 -8.229 -7.579 -8.083 1.00 2.93 H new ATOM 829 N TYR A 56 -9.200 0.453 -7.586 1.00 0.51 N ATOM 830 CA TYR A 56 -10.333 0.331 -6.670 1.00 0.59 C ATOM 831 C TYR A 56 -11.210 1.577 -6.603 1.00 0.64 C ATOM 832 O TYR A 56 -12.325 1.527 -6.078 1.00 0.81 O ATOM 833 CB TYR A 56 -9.875 -0.122 -5.282 1.00 0.66 C ATOM 834 CG TYR A 56 -9.423 -1.568 -5.247 1.00 0.71 C ATOM 835 CD1 TYR A 56 -8.227 -1.964 -5.826 1.00 0.71 C ATOM 836 CD2 TYR A 56 -10.211 -2.541 -4.653 1.00 0.89 C ATOM 837 CE1 TYR A 56 -7.829 -3.277 -5.809 1.00 0.82 C ATOM 838 CE2 TYR A 56 -9.820 -3.863 -4.632 1.00 0.99 C ATOM 839 CZ TYR A 56 -8.627 -4.223 -5.212 1.00 0.95 C ATOM 840 OH TYR A 56 -8.229 -5.530 -5.204 1.00 1.09 O ATOM 0 H TYR A 56 -8.314 0.682 -7.135 1.00 0.51 H new ATOM 0 HA TYR A 56 -10.974 -0.445 -7.087 1.00 0.59 H new ATOM 0 HB2 TYR A 56 -9.056 0.516 -4.950 1.00 0.66 H new ATOM 0 HB3 TYR A 56 -10.693 0.014 -4.574 1.00 0.66 H new ATOM 0 HD1 TYR A 56 -7.597 -1.225 -6.299 1.00 0.71 H new ATOM 0 HD2 TYR A 56 -11.149 -2.258 -4.198 1.00 0.89 H new ATOM 0 HE1 TYR A 56 -6.893 -3.566 -6.263 1.00 0.82 H new ATOM 0 HE2 TYR A 56 -10.445 -4.609 -4.164 1.00 0.99 H new ATOM 0 HH TYR A 56 -8.901 -6.074 -4.743 1.00 1.09 H new ATOM 850 N GLY A 57 -10.731 2.668 -7.136 1.00 0.59 N ATOM 851 CA GLY A 57 -11.513 3.880 -7.164 1.00 0.67 C ATOM 852 C GLY A 57 -11.391 4.663 -5.886 1.00 0.66 C ATOM 853 O GLY A 57 -12.384 5.157 -5.348 1.00 0.88 O ATOM 0 H GLY A 57 -9.805 2.746 -7.557 1.00 0.59 H new ATOM 0 HA2 GLY A 57 -11.190 4.500 -8.000 1.00 0.67 H new ATOM 0 HA3 GLY A 57 -12.560 3.631 -7.337 1.00 0.67 H new ATOM 857 N VAL A 58 -10.181 4.753 -5.374 1.00 0.49 N ATOM 858 CA VAL A 58 -9.933 5.518 -4.172 1.00 0.47 C ATOM 859 C VAL A 58 -8.891 6.576 -4.435 1.00 0.44 C ATOM 860 O VAL A 58 -8.334 6.647 -5.540 1.00 0.46 O ATOM 861 CB VAL A 58 -9.538 4.661 -2.921 1.00 0.51 C ATOM 862 CG1 VAL A 58 -10.590 3.636 -2.630 1.00 0.68 C ATOM 863 CG2 VAL A 58 -8.203 3.975 -3.096 1.00 0.64 C ATOM 0 H VAL A 58 -9.355 4.306 -5.772 1.00 0.49 H new ATOM 0 HA VAL A 58 -10.886 5.980 -3.916 1.00 0.47 H new ATOM 0 HB VAL A 58 -9.455 5.351 -2.081 1.00 0.51 H new ATOM 0 HG11 VAL A 58 -10.297 3.051 -1.758 1.00 0.68 H new ATOM 0 HG12 VAL A 58 -11.539 4.135 -2.431 1.00 0.68 H new ATOM 0 HG13 VAL A 58 -10.701 2.975 -3.489 1.00 0.68 H new ATOM 0 HG21 VAL A 58 -7.973 3.393 -2.203 1.00 0.64 H new ATOM 0 HG22 VAL A 58 -8.245 3.312 -3.960 1.00 0.64 H new ATOM 0 HG23 VAL A 58 -7.427 4.724 -3.251 1.00 0.64 H new ATOM 873 N SER A 59 -8.638 7.397 -3.466 1.00 0.46 N ATOM 874 CA SER A 59 -7.640 8.411 -3.572 1.00 0.54 C ATOM 875 C SER A 59 -6.977 8.632 -2.232 1.00 0.51 C ATOM 876 O SER A 59 -7.639 8.933 -1.229 1.00 0.66 O ATOM 877 CB SER A 59 -8.250 9.710 -4.097 1.00 0.73 C ATOM 878 OG SER A 59 -8.832 9.504 -5.389 1.00 1.33 O ATOM 0 H SER A 59 -9.124 7.381 -2.569 1.00 0.46 H new ATOM 0 HA SER A 59 -6.881 8.083 -4.282 1.00 0.54 H new ATOM 0 HB2 SER A 59 -9.010 10.069 -3.402 1.00 0.73 H new ATOM 0 HB3 SER A 59 -7.482 10.481 -4.156 1.00 0.73 H new ATOM 0 HG SER A 59 -9.220 10.344 -5.711 1.00 1.33 H new ATOM 884 N ILE A 60 -5.699 8.423 -2.208 1.00 0.47 N ATOM 885 CA ILE A 60 -4.896 8.652 -1.047 1.00 0.44 C ATOM 886 C ILE A 60 -4.003 9.845 -1.383 1.00 0.35 C ATOM 887 O ILE A 60 -3.048 9.699 -2.150 1.00 0.37 O ATOM 888 CB ILE A 60 -3.994 7.408 -0.710 1.00 0.52 C ATOM 889 CG1 ILE A 60 -4.817 6.096 -0.668 1.00 0.73 C ATOM 890 CG2 ILE A 60 -3.251 7.607 0.613 1.00 0.50 C ATOM 891 CD1 ILE A 60 -5.941 6.071 0.355 1.00 0.61 C ATOM 0 H ILE A 60 -5.172 8.081 -3.012 1.00 0.47 H new ATOM 0 HA ILE A 60 -5.530 8.833 -0.179 1.00 0.44 H new ATOM 0 HB ILE A 60 -3.261 7.320 -1.512 1.00 0.52 H new ATOM 0 HG12 ILE A 60 -5.242 5.921 -1.656 1.00 0.73 H new ATOM 0 HG13 ILE A 60 -4.140 5.267 -0.461 1.00 0.73 H new ATOM 0 HG21 ILE A 60 -2.636 6.731 0.820 1.00 0.50 H new ATOM 0 HG22 ILE A 60 -2.615 8.489 0.544 1.00 0.50 H new ATOM 0 HG23 ILE A 60 -3.973 7.742 1.419 1.00 0.50 H new ATOM 0 HD11 ILE A 60 -6.456 5.112 0.306 1.00 0.61 H new ATOM 0 HD12 ILE A 60 -5.527 6.210 1.354 1.00 0.61 H new ATOM 0 HD13 ILE A 60 -6.647 6.873 0.140 1.00 0.61 H new ATOM 903 N PRO A 61 -4.352 11.061 -0.894 1.00 0.38 N ATOM 904 CA PRO A 61 -3.581 12.295 -1.172 1.00 0.40 C ATOM 905 C PRO A 61 -2.103 12.112 -0.832 1.00 0.34 C ATOM 906 O PRO A 61 -1.779 11.378 0.089 1.00 0.30 O ATOM 907 CB PRO A 61 -4.222 13.320 -0.241 1.00 0.52 C ATOM 908 CG PRO A 61 -5.613 12.832 -0.060 1.00 0.57 C ATOM 909 CD PRO A 61 -5.522 11.336 -0.038 1.00 0.50 C ATOM 0 HA PRO A 61 -3.609 12.584 -2.223 1.00 0.40 H new ATOM 0 HB2 PRO A 61 -3.694 13.378 0.711 1.00 0.52 H new ATOM 0 HB3 PRO A 61 -4.204 14.319 -0.677 1.00 0.52 H new ATOM 0 HG2 PRO A 61 -6.043 13.211 0.867 1.00 0.57 H new ATOM 0 HG3 PRO A 61 -6.256 13.173 -0.872 1.00 0.57 H new ATOM 0 HD2 PRO A 61 -5.380 10.955 0.973 1.00 0.50 H new ATOM 0 HD3 PRO A 61 -6.427 10.871 -0.430 1.00 0.50 H new ATOM 917 N ASP A 62 -1.221 12.788 -1.551 1.00 0.43 N ATOM 918 CA ASP A 62 0.239 12.581 -1.408 1.00 0.48 C ATOM 919 C ASP A 62 0.745 12.880 0.001 1.00 0.43 C ATOM 920 O ASP A 62 1.703 12.260 0.464 1.00 0.47 O ATOM 921 CB ASP A 62 1.064 13.354 -2.460 1.00 0.71 C ATOM 922 CG ASP A 62 1.023 14.861 -2.306 1.00 1.29 C ATOM 923 OD1 ASP A 62 1.834 15.423 -1.532 1.00 2.10 O ATOM 924 OD2 ASP A 62 0.204 15.517 -2.974 1.00 1.64 O ATOM 0 H ASP A 62 -1.477 13.490 -2.245 1.00 0.43 H new ATOM 0 HA ASP A 62 0.391 11.518 -1.593 1.00 0.48 H new ATOM 0 HB2 ASP A 62 2.101 13.024 -2.404 1.00 0.71 H new ATOM 0 HB3 ASP A 62 0.699 13.093 -3.453 1.00 0.71 H new ATOM 929 N ASP A 63 0.094 13.789 0.694 1.00 0.46 N ATOM 930 CA ASP A 63 0.463 14.081 2.078 1.00 0.55 C ATOM 931 C ASP A 63 0.073 12.929 2.995 1.00 0.46 C ATOM 932 O ASP A 63 0.767 12.607 3.949 1.00 0.52 O ATOM 933 CB ASP A 63 -0.173 15.374 2.573 1.00 0.78 C ATOM 934 CG ASP A 63 0.117 15.614 4.035 1.00 1.38 C ATOM 935 OD1 ASP A 63 1.237 16.054 4.371 1.00 1.57 O ATOM 936 OD2 ASP A 63 -0.767 15.346 4.882 1.00 2.18 O ATOM 0 H ASP A 63 -0.687 14.338 0.334 1.00 0.46 H new ATOM 0 HA ASP A 63 1.545 14.207 2.101 1.00 0.55 H new ATOM 0 HB2 ASP A 63 0.201 16.212 1.985 1.00 0.78 H new ATOM 0 HB3 ASP A 63 -1.251 15.332 2.418 1.00 0.78 H new ATOM 941 N VAL A 64 -1.013 12.290 2.662 1.00 0.42 N ATOM 942 CA VAL A 64 -1.532 11.185 3.444 1.00 0.43 C ATOM 943 C VAL A 64 -0.779 9.902 3.061 1.00 0.38 C ATOM 944 O VAL A 64 -0.428 9.099 3.908 1.00 0.47 O ATOM 945 CB VAL A 64 -3.060 11.009 3.199 1.00 0.51 C ATOM 946 CG1 VAL A 64 -3.635 9.911 4.074 1.00 0.60 C ATOM 947 CG2 VAL A 64 -3.797 12.318 3.446 1.00 0.58 C ATOM 0 H VAL A 64 -1.571 12.516 1.839 1.00 0.42 H new ATOM 0 HA VAL A 64 -1.383 11.393 4.503 1.00 0.43 H new ATOM 0 HB VAL A 64 -3.197 10.719 2.157 1.00 0.51 H new ATOM 0 HG11 VAL A 64 -4.703 9.813 3.880 1.00 0.60 H new ATOM 0 HG12 VAL A 64 -3.137 8.968 3.849 1.00 0.60 H new ATOM 0 HG13 VAL A 64 -3.479 10.162 5.123 1.00 0.60 H new ATOM 0 HG21 VAL A 64 -4.863 12.174 3.270 1.00 0.58 H new ATOM 0 HG22 VAL A 64 -3.639 12.635 4.477 1.00 0.58 H new ATOM 0 HG23 VAL A 64 -3.417 13.083 2.769 1.00 0.58 H new ATOM 957 N ALA A 65 -0.516 9.748 1.773 1.00 0.31 N ATOM 958 CA ALA A 65 0.220 8.606 1.244 1.00 0.35 C ATOM 959 C ALA A 65 1.670 8.642 1.700 1.00 0.43 C ATOM 960 O ALA A 65 2.294 7.620 1.873 1.00 0.53 O ATOM 961 CB ALA A 65 0.146 8.570 -0.268 1.00 0.40 C ATOM 0 H ALA A 65 -0.808 10.415 1.059 1.00 0.31 H new ATOM 0 HA ALA A 65 -0.243 7.699 1.633 1.00 0.35 H new ATOM 0 HB1 ALA A 65 0.702 7.709 -0.639 1.00 0.40 H new ATOM 0 HB2 ALA A 65 -0.896 8.490 -0.580 1.00 0.40 H new ATOM 0 HB3 ALA A 65 0.578 9.484 -0.675 1.00 0.40 H new ATOM 967 N GLY A 66 2.194 9.833 1.916 1.00 0.48 N ATOM 968 CA GLY A 66 3.542 9.959 2.440 1.00 0.61 C ATOM 969 C GLY A 66 3.573 9.613 3.920 1.00 0.63 C ATOM 970 O GLY A 66 4.634 9.491 4.530 1.00 0.88 O ATOM 0 H GLY A 66 1.716 10.717 1.740 1.00 0.48 H new ATOM 0 HA2 GLY A 66 4.215 9.299 1.892 1.00 0.61 H new ATOM 0 HA3 GLY A 66 3.903 10.977 2.291 1.00 0.61 H new ATOM 974 N ARG A 67 2.390 9.441 4.484 1.00 0.56 N ATOM 975 CA ARG A 67 2.221 9.084 5.861 1.00 0.63 C ATOM 976 C ARG A 67 1.634 7.681 6.016 1.00 0.51 C ATOM 977 O ARG A 67 1.165 7.314 7.109 1.00 0.69 O ATOM 978 CB ARG A 67 1.363 10.109 6.595 1.00 0.84 C ATOM 979 CG ARG A 67 2.063 11.429 6.847 1.00 1.49 C ATOM 980 CD ARG A 67 1.168 12.388 7.603 1.00 2.24 C ATOM 981 NE ARG A 67 0.054 12.896 6.788 1.00 2.85 N ATOM 982 CZ ARG A 67 -1.231 12.932 7.170 1.00 3.81 C ATOM 983 NH1 ARG A 67 -1.649 12.191 8.189 1.00 4.32 N ATOM 984 NH2 ARG A 67 -2.097 13.658 6.487 1.00 4.63 N ATOM 0 H ARG A 67 1.511 9.550 3.979 1.00 0.56 H new ATOM 0 HA ARG A 67 3.212 9.080 6.314 1.00 0.63 H new ATOM 0 HB2 ARG A 67 0.459 10.294 6.015 1.00 0.84 H new ATOM 0 HB3 ARG A 67 1.048 9.688 7.550 1.00 0.84 H new ATOM 0 HG2 ARG A 67 2.977 11.256 7.415 1.00 1.49 H new ATOM 0 HG3 ARG A 67 2.358 11.875 5.897 1.00 1.49 H new ATOM 0 HD2 ARG A 67 0.768 11.885 8.483 1.00 2.24 H new ATOM 0 HD3 ARG A 67 1.764 13.229 7.959 1.00 2.24 H new ATOM 0 HE ARG A 67 0.277 13.249 5.857 1.00 2.85 H new ATOM 0 HH11 ARG A 67 -0.992 11.590 8.686 1.00 4.32 H new ATOM 0 HH12 ARG A 67 -2.628 12.223 8.475 1.00 4.32 H new ATOM 0 HH21 ARG A 67 -1.788 14.188 5.673 1.00 4.63 H new ATOM 0 HH22 ARG A 67 -3.075 13.688 6.774 1.00 4.63 H new ATOM 998 N VAL A 68 1.653 6.871 4.949 1.00 0.39 N ATOM 999 CA VAL A 68 1.227 5.481 5.096 1.00 0.37 C ATOM 1000 C VAL A 68 2.383 4.659 5.671 1.00 0.38 C ATOM 1001 O VAL A 68 3.118 3.975 4.987 1.00 0.58 O ATOM 1002 CB VAL A 68 0.545 4.835 3.830 1.00 0.40 C ATOM 1003 CG1 VAL A 68 -0.737 5.558 3.502 1.00 0.50 C ATOM 1004 CG2 VAL A 68 1.428 4.815 2.609 1.00 0.42 C ATOM 0 H VAL A 68 1.947 7.143 4.011 1.00 0.39 H new ATOM 0 HA VAL A 68 0.400 5.475 5.807 1.00 0.37 H new ATOM 0 HB VAL A 68 0.345 3.797 4.096 1.00 0.40 H new ATOM 0 HG11 VAL A 68 -1.198 5.102 2.626 1.00 0.50 H new ATOM 0 HG12 VAL A 68 -1.420 5.489 4.349 1.00 0.50 H new ATOM 0 HG13 VAL A 68 -0.521 6.606 3.294 1.00 0.50 H new ATOM 0 HG21 VAL A 68 0.891 4.356 1.779 1.00 0.42 H new ATOM 0 HG22 VAL A 68 1.704 5.835 2.343 1.00 0.42 H new ATOM 0 HG23 VAL A 68 2.329 4.239 2.821 1.00 0.42 H new ATOM 1014 N ASP A 69 2.570 4.916 6.946 1.00 0.43 N ATOM 1015 CA ASP A 69 3.625 4.413 7.832 1.00 0.52 C ATOM 1016 C ASP A 69 3.909 2.914 7.662 1.00 0.35 C ATOM 1017 O ASP A 69 5.075 2.486 7.561 1.00 0.33 O ATOM 1018 CB ASP A 69 3.177 4.734 9.263 1.00 0.81 C ATOM 1019 CG ASP A 69 4.203 4.481 10.322 1.00 1.27 C ATOM 1020 OD1 ASP A 69 5.230 5.167 10.341 1.00 1.49 O ATOM 1021 OD2 ASP A 69 3.956 3.650 11.223 1.00 2.03 O ATOM 0 H ASP A 69 1.935 5.539 7.446 1.00 0.43 H new ATOM 0 HA ASP A 69 4.569 4.898 7.583 1.00 0.52 H new ATOM 0 HB2 ASP A 69 2.882 5.782 9.308 1.00 0.81 H new ATOM 0 HB3 ASP A 69 2.290 4.143 9.490 1.00 0.81 H new ATOM 1026 N THR A 70 2.869 2.130 7.627 1.00 0.32 N ATOM 1027 CA THR A 70 2.991 0.708 7.468 1.00 0.27 C ATOM 1028 C THR A 70 2.062 0.252 6.345 1.00 0.25 C ATOM 1029 O THR A 70 1.191 1.037 5.904 1.00 0.28 O ATOM 1030 CB THR A 70 2.596 -0.010 8.779 1.00 0.35 C ATOM 1031 OG1 THR A 70 1.273 0.406 9.174 1.00 0.46 O ATOM 1032 CG2 THR A 70 3.594 0.290 9.894 1.00 0.41 C ATOM 0 H THR A 70 1.908 2.461 7.708 1.00 0.32 H new ATOM 0 HA THR A 70 4.024 0.461 7.225 1.00 0.27 H new ATOM 0 HB THR A 70 2.605 -1.085 8.602 1.00 0.35 H new ATOM 0 HG1 THR A 70 1.143 0.220 10.127 1.00 0.46 H new ATOM 0 HG21 THR A 70 3.290 -0.228 10.803 1.00 0.41 H new ATOM 0 HG22 THR A 70 4.586 -0.051 9.596 1.00 0.41 H new ATOM 0 HG23 THR A 70 3.620 1.364 10.080 1.00 0.41 H new ATOM 1040 N PRO A 71 2.223 -1.000 5.830 1.00 0.26 N ATOM 1041 CA PRO A 71 1.307 -1.565 4.831 1.00 0.27 C ATOM 1042 C PRO A 71 -0.111 -1.584 5.378 1.00 0.25 C ATOM 1043 O PRO A 71 -1.088 -1.464 4.626 1.00 0.27 O ATOM 1044 CB PRO A 71 1.826 -2.989 4.632 1.00 0.33 C ATOM 1045 CG PRO A 71 3.261 -2.900 4.988 1.00 0.37 C ATOM 1046 CD PRO A 71 3.329 -1.935 6.133 1.00 0.31 C ATOM 0 HA PRO A 71 1.276 -0.995 3.903 1.00 0.27 H new ATOM 0 HB2 PRO A 71 1.300 -3.699 5.270 1.00 0.33 H new ATOM 0 HB3 PRO A 71 1.690 -3.323 3.604 1.00 0.33 H new ATOM 0 HG2 PRO A 71 3.656 -3.875 5.272 1.00 0.37 H new ATOM 0 HG3 PRO A 71 3.854 -2.550 4.143 1.00 0.37 H new ATOM 0 HD2 PRO A 71 3.188 -2.433 7.092 1.00 0.31 H new ATOM 0 HD3 PRO A 71 4.291 -1.425 6.177 1.00 0.31 H new ATOM 1054 N ARG A 72 -0.199 -1.705 6.706 1.00 0.24 N ATOM 1055 CA ARG A 72 -1.447 -1.628 7.421 1.00 0.28 C ATOM 1056 C ARG A 72 -2.113 -0.310 7.123 1.00 0.27 C ATOM 1057 O ARG A 72 -3.226 -0.290 6.672 1.00 0.34 O ATOM 1058 CB ARG A 72 -1.212 -1.761 8.919 1.00 0.39 C ATOM 1059 CG ARG A 72 -2.451 -1.507 9.773 1.00 0.80 C ATOM 1060 CD ARG A 72 -2.149 -1.731 11.230 1.00 1.03 C ATOM 1061 NE ARG A 72 -1.765 -3.119 11.473 1.00 1.35 N ATOM 1062 CZ ARG A 72 -0.762 -3.521 12.242 1.00 2.07 C ATOM 1063 NH1 ARG A 72 0.087 -2.640 12.768 1.00 2.71 N ATOM 1064 NH2 ARG A 72 -0.589 -4.807 12.459 1.00 2.59 N ATOM 0 H ARG A 72 0.610 -1.860 7.308 1.00 0.24 H new ATOM 0 HA ARG A 72 -2.092 -2.446 7.098 1.00 0.28 H new ATOM 0 HB2 ARG A 72 -0.839 -2.764 9.129 1.00 0.39 H new ATOM 0 HB3 ARG A 72 -0.430 -1.062 9.216 1.00 0.39 H new ATOM 0 HG2 ARG A 72 -2.800 -0.485 9.622 1.00 0.80 H new ATOM 0 HG3 ARG A 72 -3.258 -2.169 9.458 1.00 0.80 H new ATOM 0 HD2 ARG A 72 -1.345 -1.066 11.546 1.00 1.03 H new ATOM 0 HD3 ARG A 72 -3.024 -1.481 11.830 1.00 1.03 H new ATOM 0 HE ARG A 72 -2.316 -3.842 11.011 1.00 1.35 H new ATOM 0 HH11 ARG A 72 -0.030 -1.644 12.581 1.00 2.71 H new ATOM 0 HH12 ARG A 72 0.855 -2.961 13.358 1.00 2.71 H new ATOM 0 HH21 ARG A 72 -1.223 -5.485 12.037 1.00 2.59 H new ATOM 0 HH22 ARG A 72 0.180 -5.126 13.049 1.00 2.59 H new ATOM 1078 N GLU A 73 -1.385 0.786 7.335 1.00 0.24 N ATOM 1079 CA GLU A 73 -1.905 2.132 7.095 1.00 0.28 C ATOM 1080 C GLU A 73 -2.422 2.284 5.674 1.00 0.25 C ATOM 1081 O GLU A 73 -3.532 2.761 5.473 1.00 0.26 O ATOM 1082 CB GLU A 73 -0.835 3.194 7.375 1.00 0.34 C ATOM 1083 CG GLU A 73 -0.390 3.262 8.821 1.00 0.46 C ATOM 1084 CD GLU A 73 -1.506 3.661 9.753 1.00 1.12 C ATOM 1085 OE1 GLU A 73 -2.297 2.791 10.161 1.00 1.97 O ATOM 1086 OE2 GLU A 73 -1.600 4.852 10.104 1.00 1.36 O ATOM 0 H GLU A 73 -0.424 0.767 7.676 1.00 0.24 H new ATOM 0 HA GLU A 73 -2.738 2.281 7.782 1.00 0.28 H new ATOM 0 HB2 GLU A 73 0.034 2.992 6.748 1.00 0.34 H new ATOM 0 HB3 GLU A 73 -1.221 4.169 7.079 1.00 0.34 H new ATOM 0 HG2 GLU A 73 0.001 2.290 9.123 1.00 0.46 H new ATOM 0 HG3 GLU A 73 0.428 3.977 8.912 1.00 0.46 H new ATOM 1093 N LEU A 74 -1.637 1.826 4.705 1.00 0.24 N ATOM 1094 CA LEU A 74 -1.995 1.946 3.288 1.00 0.25 C ATOM 1095 C LEU A 74 -3.322 1.205 3.029 1.00 0.25 C ATOM 1096 O LEU A 74 -4.282 1.784 2.506 1.00 0.26 O ATOM 1097 CB LEU A 74 -0.850 1.371 2.415 1.00 0.28 C ATOM 1098 CG LEU A 74 -0.721 1.879 0.953 1.00 0.35 C ATOM 1099 CD1 LEU A 74 0.571 1.365 0.337 1.00 0.93 C ATOM 1100 CD2 LEU A 74 -1.899 1.452 0.088 1.00 0.88 C ATOM 0 H LEU A 74 -0.743 1.365 4.872 1.00 0.24 H new ATOM 0 HA LEU A 74 -2.132 2.995 3.024 1.00 0.25 H new ATOM 0 HB2 LEU A 74 0.092 1.575 2.924 1.00 0.28 H new ATOM 0 HB3 LEU A 74 -0.967 0.288 2.383 1.00 0.28 H new ATOM 0 HG LEU A 74 -0.713 2.968 0.990 1.00 0.35 H new ATOM 0 HD11 LEU A 74 0.654 1.726 -0.688 1.00 0.93 H new ATOM 0 HD12 LEU A 74 1.420 1.725 0.918 1.00 0.93 H new ATOM 0 HD13 LEU A 74 0.567 0.275 0.339 1.00 0.93 H new ATOM 0 HD21 LEU A 74 -1.763 1.831 -0.925 1.00 0.88 H new ATOM 0 HD22 LEU A 74 -1.957 0.364 0.063 1.00 0.88 H new ATOM 0 HD23 LEU A 74 -2.822 1.855 0.505 1.00 0.88 H new ATOM 1112 N LEU A 75 -3.385 -0.048 3.454 1.00 0.26 N ATOM 1113 CA LEU A 75 -4.572 -0.868 3.255 1.00 0.29 C ATOM 1114 C LEU A 75 -5.751 -0.356 4.080 1.00 0.29 C ATOM 1115 O LEU A 75 -6.882 -0.360 3.615 1.00 0.33 O ATOM 1116 CB LEU A 75 -4.281 -2.343 3.589 1.00 0.34 C ATOM 1117 CG LEU A 75 -5.471 -3.318 3.492 1.00 0.40 C ATOM 1118 CD1 LEU A 75 -6.065 -3.327 2.095 1.00 0.50 C ATOM 1119 CD2 LEU A 75 -5.046 -4.721 3.891 1.00 0.45 C ATOM 0 H LEU A 75 -2.624 -0.522 3.941 1.00 0.26 H new ATOM 0 HA LEU A 75 -4.845 -0.798 2.202 1.00 0.29 H new ATOM 0 HB2 LEU A 75 -3.496 -2.696 2.920 1.00 0.34 H new ATOM 0 HB3 LEU A 75 -3.882 -2.391 4.602 1.00 0.34 H new ATOM 0 HG LEU A 75 -6.239 -2.973 4.184 1.00 0.40 H new ATOM 0 HD11 LEU A 75 -6.902 -4.024 2.060 1.00 0.50 H new ATOM 0 HD12 LEU A 75 -6.416 -2.326 1.842 1.00 0.50 H new ATOM 0 HD13 LEU A 75 -5.304 -3.637 1.378 1.00 0.50 H new ATOM 0 HD21 LEU A 75 -5.899 -5.395 3.816 1.00 0.45 H new ATOM 0 HD22 LEU A 75 -4.253 -5.064 3.226 1.00 0.45 H new ATOM 0 HD23 LEU A 75 -4.680 -4.712 4.918 1.00 0.45 H new ATOM 1131 N ASP A 76 -5.472 0.133 5.263 1.00 0.28 N ATOM 1132 CA ASP A 76 -6.498 0.581 6.197 1.00 0.32 C ATOM 1133 C ASP A 76 -7.172 1.833 5.694 1.00 0.29 C ATOM 1134 O ASP A 76 -8.393 1.972 5.781 1.00 0.33 O ATOM 1135 CB ASP A 76 -5.899 0.808 7.582 1.00 0.37 C ATOM 1136 CG ASP A 76 -6.903 1.252 8.599 1.00 0.47 C ATOM 1137 OD1 ASP A 76 -7.853 0.494 8.881 1.00 0.60 O ATOM 1138 OD2 ASP A 76 -6.728 2.331 9.184 1.00 0.54 O ATOM 0 H ASP A 76 -4.521 0.236 5.616 1.00 0.28 H new ATOM 0 HA ASP A 76 -7.254 -0.201 6.274 1.00 0.32 H new ATOM 0 HB2 ASP A 76 -5.432 -0.116 7.923 1.00 0.37 H new ATOM 0 HB3 ASP A 76 -5.110 1.557 7.510 1.00 0.37 H new ATOM 1143 N LEU A 77 -6.387 2.719 5.122 1.00 0.24 N ATOM 1144 CA LEU A 77 -6.917 3.926 4.529 1.00 0.24 C ATOM 1145 C LEU A 77 -7.801 3.581 3.341 1.00 0.24 C ATOM 1146 O LEU A 77 -8.892 4.139 3.175 1.00 0.28 O ATOM 1147 CB LEU A 77 -5.796 4.869 4.105 1.00 0.27 C ATOM 1148 CG LEU A 77 -4.927 5.438 5.228 1.00 0.33 C ATOM 1149 CD1 LEU A 77 -3.901 6.395 4.667 1.00 0.43 C ATOM 1150 CD2 LEU A 77 -5.777 6.124 6.283 1.00 0.44 C ATOM 0 H LEU A 77 -5.374 2.625 5.055 1.00 0.24 H new ATOM 0 HA LEU A 77 -7.519 4.439 5.279 1.00 0.24 H new ATOM 0 HB2 LEU A 77 -5.148 4.338 3.407 1.00 0.27 H new ATOM 0 HB3 LEU A 77 -6.238 5.702 3.559 1.00 0.27 H new ATOM 0 HG LEU A 77 -4.405 4.609 5.706 1.00 0.33 H new ATOM 0 HD11 LEU A 77 -3.291 6.791 5.479 1.00 0.43 H new ATOM 0 HD12 LEU A 77 -3.263 5.869 3.957 1.00 0.43 H new ATOM 0 HD13 LEU A 77 -4.408 7.216 4.160 1.00 0.43 H new ATOM 0 HD21 LEU A 77 -5.133 6.519 7.069 1.00 0.44 H new ATOM 0 HD22 LEU A 77 -6.335 6.941 5.826 1.00 0.44 H new ATOM 0 HD23 LEU A 77 -6.474 5.405 6.713 1.00 0.44 H new ATOM 1162 N ILE A 78 -7.359 2.617 2.547 1.00 0.23 N ATOM 1163 CA ILE A 78 -8.132 2.169 1.417 1.00 0.25 C ATOM 1164 C ILE A 78 -9.380 1.451 1.893 1.00 0.29 C ATOM 1165 O ILE A 78 -10.432 1.612 1.335 1.00 0.32 O ATOM 1166 CB ILE A 78 -7.313 1.283 0.437 1.00 0.27 C ATOM 1167 CG1 ILE A 78 -6.218 2.118 -0.224 1.00 0.28 C ATOM 1168 CG2 ILE A 78 -8.210 0.651 -0.626 1.00 0.41 C ATOM 1169 CD1 ILE A 78 -5.499 1.396 -1.326 1.00 0.32 C ATOM 0 H ILE A 78 -6.469 2.135 2.671 1.00 0.23 H new ATOM 0 HA ILE A 78 -8.423 3.054 0.852 1.00 0.25 H new ATOM 0 HB ILE A 78 -6.857 0.475 1.009 1.00 0.27 H new ATOM 0 HG12 ILE A 78 -6.660 3.030 -0.625 1.00 0.28 H new ATOM 0 HG13 ILE A 78 -5.495 2.421 0.534 1.00 0.28 H new ATOM 0 HG21 ILE A 78 -7.606 0.038 -1.295 1.00 0.41 H new ATOM 0 HG22 ILE A 78 -8.963 0.027 -0.143 1.00 0.41 H new ATOM 0 HG23 ILE A 78 -8.703 1.436 -1.200 1.00 0.41 H new ATOM 0 HD11 ILE A 78 -4.735 2.048 -1.750 1.00 0.32 H new ATOM 0 HD12 ILE A 78 -5.028 0.498 -0.926 1.00 0.32 H new ATOM 0 HD13 ILE A 78 -6.211 1.117 -2.103 1.00 0.32 H new ATOM 1181 N ASN A 79 -9.256 0.694 2.957 1.00 0.33 N ATOM 1182 CA ASN A 79 -10.396 -0.003 3.552 1.00 0.41 C ATOM 1183 C ASN A 79 -11.397 0.968 4.139 1.00 0.41 C ATOM 1184 O ASN A 79 -12.581 0.667 4.239 1.00 0.53 O ATOM 1185 CB ASN A 79 -9.961 -1.039 4.597 1.00 0.53 C ATOM 1186 CG ASN A 79 -9.525 -2.378 4.002 1.00 0.71 C ATOM 1187 OD1 ASN A 79 -9.024 -2.370 2.795 1.00 1.20 O flip ATOM 1188 ND2 ASN A 79 -9.652 -3.427 4.640 1.00 0.71 N flip ATOM 0 H ASN A 79 -8.372 0.537 3.440 1.00 0.33 H new ATOM 0 HA ASN A 79 -10.886 -0.544 2.743 1.00 0.41 H new ATOM 0 HB2 ASN A 79 -9.138 -0.627 5.181 1.00 0.53 H new ATOM 0 HB3 ASN A 79 -10.786 -1.212 5.288 1.00 0.53 H new ATOM 0 HD21 ASN A 79 -10.046 -3.407 5.581 1.00 0.71 H new ATOM 0 HD22 ASN A 79 -9.363 -4.314 4.227 1.00 0.71 H new ATOM 1195 N GLY A 80 -10.918 2.131 4.521 1.00 0.39 N ATOM 1196 CA GLY A 80 -11.787 3.165 5.005 1.00 0.45 C ATOM 1197 C GLY A 80 -12.541 3.807 3.863 1.00 0.43 C ATOM 1198 O GLY A 80 -13.742 4.045 3.956 1.00 0.55 O ATOM 0 H GLY A 80 -9.929 2.379 4.503 1.00 0.39 H new ATOM 0 HA2 GLY A 80 -12.492 2.747 5.724 1.00 0.45 H new ATOM 0 HA3 GLY A 80 -11.204 3.920 5.532 1.00 0.45 H new ATOM 1202 N ALA A 81 -11.839 4.037 2.767 1.00 0.34 N ATOM 1203 CA ALA A 81 -12.418 4.658 1.588 1.00 0.36 C ATOM 1204 C ALA A 81 -13.330 3.679 0.856 1.00 0.34 C ATOM 1205 O ALA A 81 -14.426 4.033 0.431 1.00 0.42 O ATOM 1206 CB ALA A 81 -11.321 5.166 0.672 1.00 0.38 C ATOM 0 H ALA A 81 -10.852 3.799 2.669 1.00 0.34 H new ATOM 0 HA ALA A 81 -13.024 5.508 1.903 1.00 0.36 H new ATOM 0 HB1 ALA A 81 -11.767 5.629 -0.208 1.00 0.38 H new ATOM 0 HB2 ALA A 81 -10.716 5.902 1.202 1.00 0.38 H new ATOM 0 HB3 ALA A 81 -10.690 4.333 0.363 1.00 0.38 H new ATOM 1212 N LEU A 82 -12.888 2.431 0.764 1.00 0.29 N ATOM 1213 CA LEU A 82 -13.641 1.354 0.115 1.00 0.31 C ATOM 1214 C LEU A 82 -14.877 0.949 0.916 1.00 0.40 C ATOM 1215 O LEU A 82 -15.661 0.116 0.483 1.00 0.53 O ATOM 1216 CB LEU A 82 -12.767 0.116 -0.155 1.00 0.33 C ATOM 1217 CG LEU A 82 -11.734 0.190 -1.297 1.00 0.36 C ATOM 1218 CD1 LEU A 82 -11.075 -1.165 -1.454 1.00 0.47 C ATOM 1219 CD2 LEU A 82 -12.421 0.589 -2.594 1.00 0.41 C ATOM 0 H LEU A 82 -11.989 2.131 1.140 1.00 0.29 H new ATOM 0 HA LEU A 82 -13.970 1.758 -0.842 1.00 0.31 H new ATOM 0 HB2 LEU A 82 -12.231 -0.120 0.764 1.00 0.33 H new ATOM 0 HB3 LEU A 82 -13.432 -0.723 -0.361 1.00 0.33 H new ATOM 0 HG LEU A 82 -10.978 0.939 -1.060 1.00 0.36 H new ATOM 0 HD11 LEU A 82 -10.342 -1.122 -2.260 1.00 0.47 H new ATOM 0 HD12 LEU A 82 -10.576 -1.437 -0.524 1.00 0.47 H new ATOM 0 HD13 LEU A 82 -11.832 -1.912 -1.691 1.00 0.47 H new ATOM 0 HD21 LEU A 82 -11.684 0.639 -3.396 1.00 0.41 H new ATOM 0 HD22 LEU A 82 -13.181 -0.151 -2.846 1.00 0.41 H new ATOM 0 HD23 LEU A 82 -12.891 1.565 -2.472 1.00 0.41 H new ATOM 1231 N ALA A 83 -15.035 1.511 2.091 1.00 0.44 N ATOM 1232 CA ALA A 83 -16.226 1.282 2.876 1.00 0.56 C ATOM 1233 C ALA A 83 -17.371 2.098 2.283 1.00 0.67 C ATOM 1234 O ALA A 83 -18.547 1.764 2.442 1.00 0.80 O ATOM 1235 CB ALA A 83 -15.991 1.670 4.324 1.00 0.67 C ATOM 0 H ALA A 83 -14.352 2.132 2.526 1.00 0.44 H new ATOM 0 HA ALA A 83 -16.482 0.223 2.851 1.00 0.56 H new ATOM 0 HB1 ALA A 83 -16.899 1.491 4.901 1.00 0.67 H new ATOM 0 HB2 ALA A 83 -15.177 1.072 4.733 1.00 0.67 H new ATOM 0 HB3 ALA A 83 -15.728 2.726 4.380 1.00 0.67 H new ATOM 1241 N GLU A 84 -16.998 3.159 1.587 1.00 0.78 N ATOM 1242 CA GLU A 84 -17.930 4.051 0.939 1.00 1.04 C ATOM 1243 C GLU A 84 -17.898 3.811 -0.582 1.00 1.08 C ATOM 1244 O GLU A 84 -18.936 3.613 -1.221 1.00 1.41 O ATOM 1245 CB GLU A 84 -17.541 5.505 1.263 1.00 1.29 C ATOM 1246 CG GLU A 84 -18.454 6.560 0.665 1.00 1.69 C ATOM 1247 CD GLU A 84 -18.012 7.965 0.994 1.00 2.22 C ATOM 1248 OE1 GLU A 84 -18.412 8.497 2.053 1.00 2.44 O ATOM 1249 OE2 GLU A 84 -17.249 8.573 0.197 1.00 3.00 O ATOM 0 H GLU A 84 -16.022 3.424 1.457 1.00 0.78 H new ATOM 0 HA GLU A 84 -18.941 3.863 1.300 1.00 1.04 H new ATOM 0 HB2 GLU A 84 -17.527 5.629 2.346 1.00 1.29 H new ATOM 0 HB3 GLU A 84 -16.525 5.681 0.909 1.00 1.29 H new ATOM 0 HG2 GLU A 84 -18.485 6.437 -0.418 1.00 1.69 H new ATOM 0 HG3 GLU A 84 -19.469 6.407 1.032 1.00 1.69 H new ATOM 1256 N ALA A 85 -16.703 3.792 -1.137 1.00 1.08 N ATOM 1257 CA ALA A 85 -16.507 3.625 -2.563 1.00 1.26 C ATOM 1258 C ALA A 85 -16.427 2.158 -2.931 1.00 1.86 C ATOM 1259 O ALA A 85 -15.848 1.362 -2.205 1.00 2.41 O ATOM 1260 CB ALA A 85 -15.240 4.334 -3.000 1.00 1.50 C ATOM 0 H ALA A 85 -15.836 3.892 -0.609 1.00 1.08 H new ATOM 0 HA ALA A 85 -17.362 4.063 -3.077 1.00 1.26 H new ATOM 0 HB1 ALA A 85 -15.101 4.203 -4.073 1.00 1.50 H new ATOM 0 HB2 ALA A 85 -15.321 5.397 -2.772 1.00 1.50 H new ATOM 0 HB3 ALA A 85 -14.386 3.913 -2.470 1.00 1.50 H new ATOM 1266 N ALA A 86 -17.030 1.806 -4.026 1.00 2.51 N ATOM 1267 CA ALA A 86 -17.003 0.463 -4.538 1.00 3.40 C ATOM 1268 C ALA A 86 -17.106 0.545 -6.033 1.00 3.97 C ATOM 1269 O ALA A 86 -16.068 0.557 -6.710 1.00 4.31 O ATOM 1270 CB ALA A 86 -18.153 -0.367 -3.970 1.00 4.16 C ATOM 1271 OXT ALA A 86 -18.222 0.683 -6.538 1.00 4.46 O ATOM 0 H ALA A 86 -17.566 2.455 -4.602 1.00 2.51 H new ATOM 0 HA ALA A 86 -16.076 -0.029 -4.242 1.00 3.40 H new ATOM 0 HB1 ALA A 86 -18.107 -1.378 -4.375 1.00 4.16 H new ATOM 0 HB2 ALA A 86 -18.071 -0.407 -2.884 1.00 4.16 H new ATOM 0 HB3 ALA A 86 -19.103 0.091 -4.245 1.00 4.16 H new TER 1277 ALA A 86 HETATM 1278 P24 SXM A 87 8.692 10.964 -0.068 1.00 1.21 P HETATM 1279 O26 SXM A 87 10.142 11.235 0.096 1.00 1.74 O HETATM 1280 O23 SXM A 87 7.847 10.909 1.162 1.00 1.80 O HETATM 1281 O27 SXM A 87 8.111 12.059 -1.039 1.00 1.38 O HETATM 1282 C28 SXM A 87 6.665 12.063 -1.354 1.00 1.45 C HETATM 1283 C29 SXM A 87 6.339 13.105 -2.456 1.00 1.80 C HETATM 1284 C30 SXM A 87 4.883 13.477 -2.272 1.00 2.11 C HETATM 1285 C31 SXM A 87 7.168 14.382 -2.273 1.00 2.36 C HETATM 1286 C32 SXM A 87 6.543 12.519 -3.947 1.00 2.39 C HETATM 1287 O33 SXM A 87 5.361 11.873 -4.419 1.00 2.90 O HETATM 1288 C34 SXM A 87 7.689 11.498 -4.109 1.00 3.07 C HETATM 1289 O35 SXM A 87 7.434 10.444 -4.708 1.00 3.59 O HETATM 1290 N36 SXM A 87 8.874 11.763 -3.607 1.00 3.60 N HETATM 1291 C37 SXM A 87 10.037 10.857 -3.678 1.00 4.62 C HETATM 1292 C38 SXM A 87 11.359 11.622 -3.667 1.00 5.30 C HETATM 1293 C39 SXM A 87 11.801 12.111 -5.047 1.00 5.85 C HETATM 1294 O40 SXM A 87 12.240 13.254 -5.222 1.00 6.03 O HETATM 1295 N41 SXM A 87 11.683 11.233 -6.015 1.00 6.44 N HETATM 1296 C42 SXM A 87 12.041 11.481 -7.401 1.00 7.23 C HETATM 1297 C43 SXM A 87 12.558 10.231 -8.050 1.00 7.98 C HETATM 1298 S1 SXM A 87 12.649 10.450 -9.753 1.00 8.65 S HETATM 1299 C1 SXM A 87 13.317 8.891 -10.138 1.00 9.38 C HETATM 1300 O1 SXM A 87 13.756 8.085 -9.278 1.00 9.42 O HETATM 1301 C2 SXM A 87 13.309 8.550 -11.626 1.00 10.27 C HETATM 1302 C3 SXM A 87 14.670 8.491 -12.331 1.00 10.74 C HETATM 1303 O3A SXM A 87 15.706 8.914 -11.764 1.00 10.77 O HETATM 1304 O3B SXM A 87 14.729 7.998 -13.490 1.00 11.31 O HETATM 0 HO3B SXM A 87 15.587 8.231 -13.901 1.00 11.31 H new HETATM 0 HO33 SXM A 87 5.605 11.053 -4.898 1.00 2.90 H new HETATM 0 HN41 SXM A 87 11.314 10.312 -5.778 1.00 6.44 H new HETATM 0 HN36 SXM A 87 8.999 12.658 -3.135 1.00 3.60 H new HETATM 0 H43A SXM A 87 13.543 9.986 -7.653 1.00 7.98 H new HETATM 0 H42A SXM A 87 11.171 11.846 -7.946 1.00 7.23 H new HETATM 0 H38A SXM A 87 11.266 12.480 -3.001 1.00 5.30 H new HETATM 0 H37A SXM A 87 10.011 10.166 -2.835 1.00 4.62 H new HETATM 0 H31B SXM A 87 6.947 14.823 -1.301 1.00 2.36 H new HETATM 0 H31A SXM A 87 8.229 14.138 -2.328 1.00 2.36 H new HETATM 0 H30B SXM A 87 4.264 12.587 -2.380 1.00 2.11 H new HETATM 0 H30A SXM A 87 4.739 13.901 -1.278 1.00 2.11 H new HETATM 0 H28A SXM A 87 6.358 11.071 -1.685 1.00 1.45 H new HETATM 0 H43 SXM A 87 11.902 9.392 -7.817 1.00 7.98 H new HETATM 0 H42 SXM A 87 12.799 12.262 -7.451 1.00 7.23 H new HETATM 0 H38 SXM A 87 12.136 10.980 -3.253 1.00 5.30 H new HETATM 0 H37 SXM A 87 9.973 10.256 -4.585 1.00 4.62 H new HETATM 0 H32 SXM A 87 6.794 13.409 -4.524 1.00 2.39 H new HETATM 0 H31 SXM A 87 6.918 15.094 -3.060 1.00 2.36 H new HETATM 0 H30 SXM A 87 4.597 14.212 -3.025 1.00 2.11 H new HETATM 0 H2A SXM A 87 12.820 7.584 -11.750 1.00 10.27 H new HETATM 0 H28 SXM A 87 6.094 12.290 -0.454 1.00 1.45 H new HETATM 0 H2 SXM A 87 12.692 9.287 -12.140 1.00 10.27 H new