USER MOD reduce.3.24.130724 H: found=0, std=0, add=652, rem=0, adj=17 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 164:sc= 0.0811 USER MOD Set 1.2: A 48 THR OG1 : rot 81:sc= 0.604 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -175:sc= 0 (180deg=-0.0214) USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot -74:sc= 1.21 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0.0139 USER MOD Single : A 17 SER OG : rot 85:sc= 1.07 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 THR OG1 : rot 180:sc= -0.11 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 46 MET CE :methyl -134:sc= -0.218 (180deg=-0.682) USER MOD Single : A 54 SER OG : rot 89:sc= 1.22 USER MOD Single : A 56 TYR OH : rot 180:sc= 0 USER MOD Single : A 59 SER OG : rot 180:sc= 0 USER MOD Single : A 70 THR OG1 : rot -130:sc= -2.18! USER MOD Single : A 79 ASN : amide:sc= -2.92 X(o=-2.9,f=-2.9!) USER MOD Single : A 87 SXM O33 : rot 130:sc= 0.0824 USER MOD Single : A 87 SXM O3B : rot 34:sc= 0.904 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -19.924 -6.205 1.331 1.00 5.03 N ATOM 2 CA MET A 1 -20.445 -5.201 0.400 1.00 4.76 C ATOM 3 C MET A 1 -19.296 -4.467 -0.277 1.00 3.89 C ATOM 4 O MET A 1 -19.295 -4.291 -1.495 1.00 4.03 O ATOM 5 CB MET A 1 -21.355 -4.208 1.138 1.00 5.45 C ATOM 6 CG MET A 1 -21.993 -3.149 0.245 1.00 5.99 C ATOM 7 SD MET A 1 -23.096 -3.853 -1.000 1.00 6.77 S ATOM 8 CE MET A 1 -23.673 -2.357 -1.805 1.00 7.41 C ATOM 0 H1 MET A 1 -20.713 -6.757 1.724 1.00 5.03 H new ATOM 0 H2 MET A 1 -19.273 -6.841 0.827 1.00 5.03 H new ATOM 0 H3 MET A 1 -19.415 -5.731 2.104 1.00 5.03 H new ATOM 0 HA MET A 1 -21.035 -5.706 -0.365 1.00 4.76 H new ATOM 0 HB2 MET A 1 -22.146 -4.765 1.641 1.00 5.45 H new ATOM 0 HB3 MET A 1 -20.773 -3.709 1.913 1.00 5.45 H new ATOM 0 HG2 MET A 1 -22.552 -2.448 0.864 1.00 5.99 H new ATOM 0 HG3 MET A 1 -21.208 -2.579 -0.252 1.00 5.99 H new ATOM 0 HE1 MET A 1 -24.367 -2.618 -2.604 1.00 7.41 H new ATOM 0 HE2 MET A 1 -24.180 -1.724 -1.076 1.00 7.41 H new ATOM 0 HE3 MET A 1 -22.823 -1.819 -2.225 1.00 7.41 H new ATOM 20 N ALA A 2 -18.327 -4.045 0.508 1.00 3.31 N ATOM 21 CA ALA A 2 -17.170 -3.355 -0.013 1.00 2.65 C ATOM 22 C ALA A 2 -16.096 -4.347 -0.395 1.00 1.95 C ATOM 23 O ALA A 2 -15.746 -5.225 0.400 1.00 2.26 O ATOM 24 CB ALA A 2 -16.627 -2.385 1.024 1.00 3.04 C ATOM 0 H ALA A 2 -18.320 -4.171 1.520 1.00 3.31 H new ATOM 0 HA ALA A 2 -17.470 -2.798 -0.900 1.00 2.65 H new ATOM 0 HB1 ALA A 2 -15.755 -1.871 0.620 1.00 3.04 H new ATOM 0 HB2 ALA A 2 -17.395 -1.654 1.276 1.00 3.04 H new ATOM 0 HB3 ALA A 2 -16.341 -2.934 1.921 1.00 3.04 H new ATOM 30 N THR A 3 -15.604 -4.227 -1.587 1.00 1.57 N ATOM 31 CA THR A 3 -14.527 -5.049 -2.064 1.00 1.53 C ATOM 32 C THR A 3 -13.220 -4.439 -1.568 1.00 1.16 C ATOM 33 O THR A 3 -12.823 -3.387 -2.029 1.00 1.58 O ATOM 34 CB THR A 3 -14.535 -5.018 -3.583 1.00 2.24 C ATOM 35 OG1 THR A 3 -15.842 -5.374 -4.074 1.00 2.68 O ATOM 36 CG2 THR A 3 -13.500 -5.967 -4.157 1.00 3.11 C ATOM 0 H THR A 3 -15.941 -3.547 -2.269 1.00 1.57 H new ATOM 0 HA THR A 3 -14.632 -6.075 -1.710 1.00 1.53 H new ATOM 0 HB THR A 3 -14.286 -4.006 -3.901 1.00 2.24 H new ATOM 0 HG1 THR A 3 -15.841 -5.350 -5.054 1.00 2.68 H new ATOM 0 HG21 THR A 3 -13.530 -5.923 -5.246 1.00 3.11 H new ATOM 0 HG22 THR A 3 -12.508 -5.678 -3.809 1.00 3.11 H new ATOM 0 HG23 THR A 3 -13.717 -6.984 -3.829 1.00 3.11 H new ATOM 44 N LEU A 4 -12.588 -5.068 -0.604 1.00 1.02 N ATOM 45 CA LEU A 4 -11.391 -4.505 -0.006 1.00 0.75 C ATOM 46 C LEU A 4 -10.170 -5.262 -0.458 1.00 0.71 C ATOM 47 O LEU A 4 -10.273 -6.414 -0.872 1.00 0.97 O ATOM 48 CB LEU A 4 -11.471 -4.574 1.523 1.00 0.70 C ATOM 49 CG LEU A 4 -12.679 -3.913 2.179 1.00 0.76 C ATOM 50 CD1 LEU A 4 -12.612 -4.065 3.683 1.00 1.20 C ATOM 51 CD2 LEU A 4 -12.788 -2.449 1.791 1.00 1.38 C ATOM 0 H LEU A 4 -12.878 -5.966 -0.216 1.00 1.02 H new ATOM 0 HA LEU A 4 -11.318 -3.465 -0.324 1.00 0.75 H new ATOM 0 HB2 LEU A 4 -11.457 -5.624 1.817 1.00 0.70 H new ATOM 0 HB3 LEU A 4 -10.570 -4.116 1.931 1.00 0.70 H new ATOM 0 HG LEU A 4 -13.575 -4.417 1.818 1.00 0.76 H new ATOM 0 HD11 LEU A 4 -13.481 -3.588 4.136 1.00 1.20 H new ATOM 0 HD12 LEU A 4 -12.603 -5.124 3.942 1.00 1.20 H new ATOM 0 HD13 LEU A 4 -11.703 -3.593 4.056 1.00 1.20 H new ATOM 0 HD21 LEU A 4 -13.659 -2.008 2.275 1.00 1.38 H new ATOM 0 HD22 LEU A 4 -11.889 -1.920 2.109 1.00 1.38 H new ATOM 0 HD23 LEU A 4 -12.894 -2.366 0.709 1.00 1.38 H new ATOM 63 N LEU A 5 -9.023 -4.609 -0.400 1.00 0.58 N ATOM 64 CA LEU A 5 -7.789 -5.241 -0.688 1.00 0.50 C ATOM 65 C LEU A 5 -7.433 -6.135 0.455 1.00 0.43 C ATOM 66 O LEU A 5 -7.547 -5.735 1.614 1.00 0.50 O ATOM 67 CB LEU A 5 -6.663 -4.203 -0.866 1.00 0.47 C ATOM 68 CG LEU A 5 -6.727 -3.284 -2.066 1.00 0.53 C ATOM 69 CD1 LEU A 5 -6.963 -4.061 -3.323 1.00 0.72 C ATOM 70 CD2 LEU A 5 -7.740 -2.185 -1.894 1.00 0.97 C ATOM 0 H LEU A 5 -8.942 -3.624 -0.149 1.00 0.58 H new ATOM 0 HA LEU A 5 -7.894 -5.807 -1.614 1.00 0.50 H new ATOM 0 HB2 LEU A 5 -6.637 -3.582 0.029 1.00 0.47 H new ATOM 0 HB3 LEU A 5 -5.716 -4.741 -0.908 1.00 0.47 H new ATOM 0 HG LEU A 5 -5.756 -2.796 -2.149 1.00 0.53 H new ATOM 0 HD11 LEU A 5 -7.005 -3.377 -4.171 1.00 0.72 H new ATOM 0 HD12 LEU A 5 -6.150 -4.772 -3.470 1.00 0.72 H new ATOM 0 HD13 LEU A 5 -7.907 -4.601 -3.245 1.00 0.72 H new ATOM 0 HD21 LEU A 5 -7.746 -1.554 -2.783 1.00 0.97 H new ATOM 0 HD22 LEU A 5 -8.729 -2.621 -1.751 1.00 0.97 H new ATOM 0 HD23 LEU A 5 -7.480 -1.583 -1.023 1.00 0.97 H new ATOM 82 N THR A 6 -7.052 -7.325 0.170 1.00 0.40 N ATOM 83 CA THR A 6 -6.601 -8.173 1.207 1.00 0.44 C ATOM 84 C THR A 6 -5.096 -7.985 1.357 1.00 0.46 C ATOM 85 O THR A 6 -4.502 -7.119 0.674 1.00 0.49 O ATOM 86 CB THR A 6 -6.946 -9.654 0.942 1.00 0.54 C ATOM 87 OG1 THR A 6 -6.313 -10.095 -0.273 1.00 0.63 O ATOM 88 CG2 THR A 6 -8.451 -9.846 0.826 1.00 0.56 C ATOM 0 H THR A 6 -7.043 -7.731 -0.766 1.00 0.40 H new ATOM 0 HA THR A 6 -7.111 -7.902 2.132 1.00 0.44 H new ATOM 0 HB THR A 6 -6.581 -10.245 1.782 1.00 0.54 H new ATOM 0 HG1 THR A 6 -6.785 -9.717 -1.044 1.00 0.63 H new ATOM 0 HG21 THR A 6 -8.670 -10.897 0.639 1.00 0.56 H new ATOM 0 HG22 THR A 6 -8.930 -9.535 1.754 1.00 0.56 H new ATOM 0 HG23 THR A 6 -8.832 -9.244 0.001 1.00 0.56 H new ATOM 96 N THR A 7 -4.476 -8.778 2.183 1.00 0.49 N ATOM 97 CA THR A 7 -3.059 -8.713 2.363 1.00 0.51 C ATOM 98 C THR A 7 -2.356 -9.091 1.062 1.00 0.46 C ATOM 99 O THR A 7 -1.529 -8.341 0.562 1.00 0.47 O ATOM 100 CB THR A 7 -2.643 -9.639 3.512 1.00 0.64 C ATOM 101 OG1 THR A 7 -3.273 -10.921 3.352 1.00 1.09 O ATOM 102 CG2 THR A 7 -3.041 -9.037 4.849 1.00 0.92 C ATOM 0 H THR A 7 -4.941 -9.487 2.750 1.00 0.49 H new ATOM 0 HA THR A 7 -2.765 -7.696 2.622 1.00 0.51 H new ATOM 0 HB THR A 7 -1.560 -9.760 3.491 1.00 0.64 H new ATOM 0 HG1 THR A 7 -3.004 -11.512 4.086 1.00 1.09 H new ATOM 0 HG21 THR A 7 -2.739 -9.707 5.654 1.00 0.92 H new ATOM 0 HG22 THR A 7 -2.549 -8.073 4.975 1.00 0.92 H new ATOM 0 HG23 THR A 7 -4.122 -8.899 4.879 1.00 0.92 H new ATOM 110 N ASP A 8 -2.741 -10.231 0.500 1.00 0.51 N ATOM 111 CA ASP A 8 -2.181 -10.739 -0.764 1.00 0.54 C ATOM 112 C ASP A 8 -2.269 -9.702 -1.891 1.00 0.50 C ATOM 113 O ASP A 8 -1.323 -9.535 -2.677 1.00 0.52 O ATOM 114 CB ASP A 8 -2.904 -12.024 -1.179 1.00 0.69 C ATOM 115 CG ASP A 8 -2.446 -12.570 -2.513 1.00 1.24 C ATOM 116 OD1 ASP A 8 -1.436 -13.315 -2.548 1.00 1.37 O ATOM 117 OD2 ASP A 8 -3.093 -12.272 -3.549 1.00 2.13 O ATOM 0 H ASP A 8 -3.454 -10.838 0.904 1.00 0.51 H new ATOM 0 HA ASP A 8 -1.125 -10.950 -0.593 1.00 0.54 H new ATOM 0 HB2 ASP A 8 -2.749 -12.783 -0.412 1.00 0.69 H new ATOM 0 HB3 ASP A 8 -3.976 -11.830 -1.223 1.00 0.69 H new ATOM 122 N ASP A 9 -3.383 -8.988 -1.946 1.00 0.50 N ATOM 123 CA ASP A 9 -3.598 -7.973 -2.988 1.00 0.55 C ATOM 124 C ASP A 9 -2.627 -6.834 -2.832 1.00 0.47 C ATOM 125 O ASP A 9 -1.850 -6.536 -3.750 1.00 0.49 O ATOM 126 CB ASP A 9 -5.020 -7.404 -2.959 1.00 0.69 C ATOM 127 CG ASP A 9 -6.078 -8.439 -3.148 1.00 1.11 C ATOM 128 OD1 ASP A 9 -6.052 -9.161 -4.160 1.00 1.24 O ATOM 129 OD2 ASP A 9 -6.962 -8.547 -2.283 1.00 1.94 O ATOM 0 H ASP A 9 -4.155 -9.086 -1.287 1.00 0.50 H new ATOM 0 HA ASP A 9 -3.441 -8.476 -3.942 1.00 0.55 H new ATOM 0 HB2 ASP A 9 -5.182 -6.900 -2.006 1.00 0.69 H new ATOM 0 HB3 ASP A 9 -5.117 -6.649 -3.740 1.00 0.69 H new ATOM 134 N LEU A 10 -2.638 -6.229 -1.646 1.00 0.43 N ATOM 135 CA LEU A 10 -1.807 -5.072 -1.348 1.00 0.41 C ATOM 136 C LEU A 10 -0.341 -5.462 -1.498 1.00 0.37 C ATOM 137 O LEU A 10 0.427 -4.740 -2.126 1.00 0.42 O ATOM 138 CB LEU A 10 -2.110 -4.567 0.089 1.00 0.44 C ATOM 139 CG LEU A 10 -1.689 -3.116 0.478 1.00 0.57 C ATOM 140 CD1 LEU A 10 -2.174 -2.796 1.869 1.00 0.83 C ATOM 141 CD2 LEU A 10 -0.182 -2.884 0.410 1.00 0.79 C ATOM 0 H LEU A 10 -3.224 -6.529 -0.867 1.00 0.43 H new ATOM 0 HA LEU A 10 -2.026 -4.261 -2.043 1.00 0.41 H new ATOM 0 HB2 LEU A 10 -3.185 -4.654 0.250 1.00 0.44 H new ATOM 0 HB3 LEU A 10 -1.627 -5.250 0.788 1.00 0.44 H new ATOM 0 HG LEU A 10 -2.151 -2.456 -0.256 1.00 0.57 H new ATOM 0 HD11 LEU A 10 -1.876 -1.781 2.134 1.00 0.83 H new ATOM 0 HD12 LEU A 10 -3.261 -2.876 1.903 1.00 0.83 H new ATOM 0 HD13 LEU A 10 -1.736 -3.499 2.578 1.00 0.83 H new ATOM 0 HD21 LEU A 10 0.041 -1.855 0.693 1.00 0.79 H new ATOM 0 HD22 LEU A 10 0.322 -3.566 1.095 1.00 0.79 H new ATOM 0 HD23 LEU A 10 0.169 -3.065 -0.606 1.00 0.79 H new ATOM 153 N ARG A 11 0.012 -6.637 -0.958 1.00 0.36 N ATOM 154 CA ARG A 11 1.375 -7.160 -0.997 1.00 0.37 C ATOM 155 C ARG A 11 1.906 -7.147 -2.402 1.00 0.37 C ATOM 156 O ARG A 11 2.937 -6.593 -2.656 1.00 0.37 O ATOM 157 CB ARG A 11 1.427 -8.604 -0.492 1.00 0.40 C ATOM 158 CG ARG A 11 2.834 -9.193 -0.440 1.00 0.50 C ATOM 159 CD ARG A 11 2.800 -10.685 -0.168 1.00 0.59 C ATOM 160 NE ARG A 11 2.133 -11.013 1.105 1.00 0.96 N ATOM 161 CZ ARG A 11 1.112 -11.880 1.220 1.00 1.40 C ATOM 162 NH1 ARG A 11 0.659 -12.511 0.154 1.00 1.74 N ATOM 163 NH2 ARG A 11 0.556 -12.112 2.395 1.00 2.00 N ATOM 0 H ARG A 11 -0.648 -7.251 -0.480 1.00 0.36 H new ATOM 0 HA ARG A 11 1.981 -6.520 -0.355 1.00 0.37 H new ATOM 0 HB2 ARG A 11 0.990 -8.645 0.506 1.00 0.40 H new ATOM 0 HB3 ARG A 11 0.807 -9.226 -1.137 1.00 0.40 H new ATOM 0 HG2 ARG A 11 3.344 -9.006 -1.385 1.00 0.50 H new ATOM 0 HG3 ARG A 11 3.411 -8.693 0.338 1.00 0.50 H new ATOM 0 HD2 ARG A 11 2.283 -11.188 -0.985 1.00 0.59 H new ATOM 0 HD3 ARG A 11 3.819 -11.071 -0.150 1.00 0.59 H new ATOM 0 HE ARG A 11 2.467 -10.553 1.952 1.00 0.96 H new ATOM 0 HH11 ARG A 11 1.083 -12.341 -0.758 1.00 1.74 H new ATOM 0 HH12 ARG A 11 -0.116 -13.169 0.242 1.00 1.74 H new ATOM 0 HH21 ARG A 11 0.901 -11.631 3.226 1.00 2.00 H new ATOM 0 HH22 ARG A 11 -0.218 -12.772 2.472 1.00 2.00 H new ATOM 177 N ARG A 12 1.160 -7.718 -3.317 1.00 0.39 N ATOM 178 CA ARG A 12 1.635 -7.852 -4.677 1.00 0.42 C ATOM 179 C ARG A 12 1.778 -6.532 -5.404 1.00 0.42 C ATOM 180 O ARG A 12 2.761 -6.337 -6.103 1.00 0.49 O ATOM 181 CB ARG A 12 0.868 -8.916 -5.456 1.00 0.52 C ATOM 182 CG ARG A 12 1.129 -10.317 -4.919 1.00 1.15 C ATOM 183 CD ARG A 12 2.575 -10.746 -5.167 1.00 1.30 C ATOM 184 NE ARG A 12 2.975 -11.889 -4.358 1.00 1.59 N ATOM 185 CZ ARG A 12 4.234 -12.341 -4.282 1.00 2.08 C ATOM 186 NH1 ARG A 12 5.173 -11.819 -5.068 1.00 2.14 N ATOM 187 NH2 ARG A 12 4.539 -13.325 -3.441 1.00 2.82 N ATOM 0 H ARG A 12 0.228 -8.096 -3.149 1.00 0.39 H new ATOM 0 HA ARG A 12 2.658 -8.223 -4.606 1.00 0.42 H new ATOM 0 HB2 ARG A 12 -0.200 -8.702 -5.406 1.00 0.52 H new ATOM 0 HB3 ARG A 12 1.154 -8.872 -6.507 1.00 0.52 H new ATOM 0 HG2 ARG A 12 0.917 -10.344 -3.850 1.00 1.15 H new ATOM 0 HG3 ARG A 12 0.451 -11.024 -5.396 1.00 1.15 H new ATOM 0 HD2 ARG A 12 2.699 -10.993 -6.221 1.00 1.30 H new ATOM 0 HD3 ARG A 12 3.239 -9.908 -4.955 1.00 1.30 H new ATOM 0 HE ARG A 12 2.257 -12.372 -3.819 1.00 1.59 H new ATOM 0 HH11 ARG A 12 4.933 -11.077 -5.726 1.00 2.14 H new ATOM 0 HH12 ARG A 12 6.132 -12.161 -5.013 1.00 2.14 H new ATOM 0 HH21 ARG A 12 3.814 -13.736 -2.853 1.00 2.82 H new ATOM 0 HH22 ARG A 12 5.498 -13.668 -3.384 1.00 2.82 H new ATOM 201 N ALA A 13 0.858 -5.608 -5.186 1.00 0.41 N ATOM 202 CA ALA A 13 0.976 -4.276 -5.795 1.00 0.47 C ATOM 203 C ALA A 13 2.207 -3.556 -5.229 1.00 0.43 C ATOM 204 O ALA A 13 2.894 -2.796 -5.928 1.00 0.48 O ATOM 205 CB ALA A 13 -0.278 -3.461 -5.540 1.00 0.55 C ATOM 0 H ALA A 13 0.031 -5.742 -4.604 1.00 0.41 H new ATOM 0 HA ALA A 13 1.094 -4.389 -6.873 1.00 0.47 H new ATOM 0 HB1 ALA A 13 -0.172 -2.478 -5.998 1.00 0.55 H new ATOM 0 HB2 ALA A 13 -1.138 -3.972 -5.972 1.00 0.55 H new ATOM 0 HB3 ALA A 13 -0.426 -3.347 -4.466 1.00 0.55 H new ATOM 211 N LEU A 14 2.474 -3.839 -3.972 1.00 0.39 N ATOM 212 CA LEU A 14 3.609 -3.315 -3.242 1.00 0.40 C ATOM 213 C LEU A 14 4.907 -3.933 -3.789 1.00 0.39 C ATOM 214 O LEU A 14 5.864 -3.233 -4.057 1.00 0.46 O ATOM 215 CB LEU A 14 3.421 -3.664 -1.763 1.00 0.44 C ATOM 216 CG LEU A 14 4.437 -3.154 -0.761 1.00 0.43 C ATOM 217 CD1 LEU A 14 4.387 -1.644 -0.654 1.00 0.81 C ATOM 218 CD2 LEU A 14 4.173 -3.794 0.581 1.00 0.70 C ATOM 0 H LEU A 14 1.889 -4.459 -3.412 1.00 0.39 H new ATOM 0 HA LEU A 14 3.678 -2.233 -3.358 1.00 0.40 H new ATOM 0 HB2 LEU A 14 2.442 -3.295 -1.458 1.00 0.44 H new ATOM 0 HB3 LEU A 14 3.392 -4.751 -1.681 1.00 0.44 H new ATOM 0 HG LEU A 14 5.437 -3.423 -1.100 1.00 0.43 H new ATOM 0 HD11 LEU A 14 5.126 -1.306 0.072 1.00 0.81 H new ATOM 0 HD12 LEU A 14 4.605 -1.203 -1.627 1.00 0.81 H new ATOM 0 HD13 LEU A 14 3.393 -1.335 -0.330 1.00 0.81 H new ATOM 0 HD21 LEU A 14 4.901 -3.431 1.307 1.00 0.70 H new ATOM 0 HD22 LEU A 14 3.168 -3.537 0.915 1.00 0.70 H new ATOM 0 HD23 LEU A 14 4.259 -4.877 0.491 1.00 0.70 H new ATOM 230 N VAL A 15 4.907 -5.252 -3.959 1.00 0.38 N ATOM 231 CA VAL A 15 6.049 -6.000 -4.516 1.00 0.44 C ATOM 232 C VAL A 15 6.411 -5.459 -5.898 1.00 0.47 C ATOM 233 O VAL A 15 7.578 -5.135 -6.174 1.00 0.54 O ATOM 234 CB VAL A 15 5.716 -7.517 -4.650 1.00 0.51 C ATOM 235 CG1 VAL A 15 6.862 -8.267 -5.286 1.00 0.64 C ATOM 236 CG2 VAL A 15 5.420 -8.125 -3.308 1.00 0.55 C ATOM 0 H VAL A 15 4.113 -5.844 -3.715 1.00 0.38 H new ATOM 0 HA VAL A 15 6.888 -5.875 -3.831 1.00 0.44 H new ATOM 0 HB VAL A 15 4.834 -7.599 -5.285 1.00 0.51 H new ATOM 0 HG11 VAL A 15 6.605 -9.323 -5.368 1.00 0.64 H new ATOM 0 HG12 VAL A 15 7.055 -7.862 -6.279 1.00 0.64 H new ATOM 0 HG13 VAL A 15 7.755 -8.158 -4.670 1.00 0.64 H new ATOM 0 HG21 VAL A 15 5.191 -9.184 -3.431 1.00 0.55 H new ATOM 0 HG22 VAL A 15 6.289 -8.014 -2.659 1.00 0.55 H new ATOM 0 HG23 VAL A 15 4.565 -7.619 -2.860 1.00 0.55 H new ATOM 246 N GLU A 16 5.404 -5.372 -6.752 1.00 0.48 N ATOM 247 CA GLU A 16 5.537 -4.890 -8.127 1.00 0.58 C ATOM 248 C GLU A 16 6.166 -3.489 -8.201 1.00 0.59 C ATOM 249 O GLU A 16 6.860 -3.158 -9.167 1.00 0.74 O ATOM 250 CB GLU A 16 4.164 -4.874 -8.788 1.00 0.69 C ATOM 251 CG GLU A 16 3.574 -6.249 -9.047 1.00 1.08 C ATOM 252 CD GLU A 16 2.119 -6.198 -9.464 1.00 1.37 C ATOM 253 OE1 GLU A 16 1.734 -5.268 -10.226 1.00 1.75 O ATOM 254 OE2 GLU A 16 1.328 -7.086 -9.056 1.00 1.79 O ATOM 0 H GLU A 16 4.450 -5.639 -6.509 1.00 0.48 H new ATOM 0 HA GLU A 16 6.207 -5.570 -8.653 1.00 0.58 H new ATOM 0 HB2 GLU A 16 3.477 -4.311 -8.156 1.00 0.69 H new ATOM 0 HB3 GLU A 16 4.237 -4.339 -9.735 1.00 0.69 H new ATOM 0 HG2 GLU A 16 4.152 -6.746 -9.826 1.00 1.08 H new ATOM 0 HG3 GLU A 16 3.667 -6.854 -8.145 1.00 1.08 H new ATOM 261 N SER A 17 5.940 -2.691 -7.188 1.00 0.55 N ATOM 262 CA SER A 17 6.444 -1.338 -7.162 1.00 0.62 C ATOM 263 C SER A 17 7.776 -1.242 -6.395 1.00 0.66 C ATOM 264 O SER A 17 8.520 -0.287 -6.555 1.00 0.81 O ATOM 265 CB SER A 17 5.396 -0.442 -6.524 1.00 0.66 C ATOM 266 OG SER A 17 4.130 -0.619 -7.161 1.00 1.19 O ATOM 0 H SER A 17 5.405 -2.957 -6.362 1.00 0.55 H new ATOM 0 HA SER A 17 6.641 -1.015 -8.184 1.00 0.62 H new ATOM 0 HB2 SER A 17 5.310 -0.672 -5.462 1.00 0.66 H new ATOM 0 HB3 SER A 17 5.705 0.600 -6.600 1.00 0.66 H new ATOM 0 HG SER A 17 3.663 -1.379 -6.755 1.00 1.19 H new ATOM 272 N ALA A 18 8.078 -2.265 -5.605 1.00 0.59 N ATOM 273 CA ALA A 18 9.272 -2.284 -4.753 1.00 0.69 C ATOM 274 C ALA A 18 10.542 -2.534 -5.549 1.00 0.94 C ATOM 275 O ALA A 18 11.663 -2.329 -5.049 1.00 1.31 O ATOM 276 CB ALA A 18 9.124 -3.351 -3.684 1.00 0.71 C ATOM 0 H ALA A 18 7.506 -3.106 -5.533 1.00 0.59 H new ATOM 0 HA ALA A 18 9.359 -1.300 -4.292 1.00 0.69 H new ATOM 0 HB1 ALA A 18 10.014 -3.361 -3.054 1.00 0.71 H new ATOM 0 HB2 ALA A 18 8.248 -3.134 -3.072 1.00 0.71 H new ATOM 0 HB3 ALA A 18 9.004 -4.326 -4.157 1.00 0.71 H new ATOM 282 N GLY A 19 10.371 -2.993 -6.751 1.00 0.84 N ATOM 283 CA GLY A 19 11.483 -3.293 -7.598 1.00 1.12 C ATOM 284 C GLY A 19 11.131 -4.334 -8.625 1.00 1.09 C ATOM 285 O GLY A 19 9.979 -4.412 -9.068 1.00 1.38 O ATOM 0 H GLY A 19 9.459 -3.170 -7.171 1.00 0.84 H new ATOM 0 HA2 GLY A 19 11.815 -2.384 -8.099 1.00 1.12 H new ATOM 0 HA3 GLY A 19 12.318 -3.646 -6.992 1.00 1.12 H new ATOM 289 N GLU A 20 12.086 -5.162 -8.958 1.00 1.07 N ATOM 290 CA GLU A 20 11.918 -6.157 -9.984 1.00 1.31 C ATOM 291 C GLU A 20 12.041 -7.560 -9.384 1.00 1.32 C ATOM 292 O GLU A 20 12.740 -7.744 -8.385 1.00 1.70 O ATOM 293 CB GLU A 20 12.961 -5.924 -11.089 1.00 1.70 C ATOM 294 CG GLU A 20 12.830 -6.830 -12.300 1.00 2.51 C ATOM 295 CD GLU A 20 11.452 -6.782 -12.912 1.00 3.05 C ATOM 296 OE1 GLU A 20 11.154 -5.817 -13.654 1.00 3.58 O ATOM 297 OE2 GLU A 20 10.640 -7.681 -12.662 1.00 3.30 O ATOM 0 H GLU A 20 13.008 -5.165 -8.522 1.00 1.07 H new ATOM 0 HA GLU A 20 10.924 -6.074 -10.422 1.00 1.31 H new ATOM 0 HB2 GLU A 20 12.891 -4.888 -11.421 1.00 1.70 H new ATOM 0 HB3 GLU A 20 13.955 -6.056 -10.662 1.00 1.70 H new ATOM 0 HG2 GLU A 20 13.567 -6.539 -13.049 1.00 2.51 H new ATOM 0 HG3 GLU A 20 13.059 -7.855 -12.009 1.00 2.51 H new ATOM 304 N THR A 21 11.328 -8.520 -10.004 1.00 1.59 N ATOM 305 CA THR A 21 11.284 -9.931 -9.612 1.00 1.78 C ATOM 306 C THR A 21 11.165 -10.138 -8.111 1.00 1.49 C ATOM 307 O THR A 21 12.004 -10.792 -7.485 1.00 1.79 O ATOM 308 CB THR A 21 12.441 -10.752 -10.240 1.00 2.25 C ATOM 309 OG1 THR A 21 13.707 -10.085 -10.058 1.00 2.61 O ATOM 310 CG2 THR A 21 12.187 -10.947 -11.719 1.00 2.75 C ATOM 0 H THR A 21 10.748 -8.321 -10.820 1.00 1.59 H new ATOM 0 HA THR A 21 10.358 -10.326 -10.030 1.00 1.78 H new ATOM 0 HB THR A 21 12.481 -11.719 -9.739 1.00 2.25 H new ATOM 0 HG1 THR A 21 14.421 -10.622 -10.461 1.00 2.61 H new ATOM 0 HG21 THR A 21 13.002 -11.524 -12.155 1.00 2.75 H new ATOM 0 HG22 THR A 21 11.248 -11.482 -11.859 1.00 2.75 H new ATOM 0 HG23 THR A 21 12.128 -9.975 -12.209 1.00 2.75 H new ATOM 318 N ASP A 22 10.112 -9.548 -7.555 1.00 1.18 N ATOM 319 CA ASP A 22 9.839 -9.520 -6.129 1.00 0.96 C ATOM 320 C ASP A 22 10.820 -8.608 -5.445 1.00 0.88 C ATOM 321 O ASP A 22 11.773 -9.053 -4.792 1.00 1.33 O ATOM 322 CB ASP A 22 9.748 -10.912 -5.436 1.00 1.20 C ATOM 323 CG ASP A 22 8.554 -11.754 -5.854 1.00 1.45 C ATOM 324 OD1 ASP A 22 8.354 -11.964 -7.060 1.00 2.09 O ATOM 325 OD2 ASP A 22 7.767 -12.193 -4.994 1.00 1.65 O ATOM 0 H ASP A 22 9.404 -9.061 -8.105 1.00 1.18 H new ATOM 0 HA ASP A 22 8.829 -9.124 -6.023 1.00 0.96 H new ATOM 0 HB2 ASP A 22 10.660 -11.469 -5.649 1.00 1.20 H new ATOM 0 HB3 ASP A 22 9.710 -10.763 -4.357 1.00 1.20 H new ATOM 330 N GLY A 23 10.628 -7.307 -5.703 1.00 0.62 N ATOM 331 CA GLY A 23 11.444 -6.244 -5.122 1.00 0.64 C ATOM 332 C GLY A 23 11.580 -6.388 -3.633 1.00 0.74 C ATOM 333 O GLY A 23 12.661 -6.300 -3.081 1.00 1.25 O ATOM 0 H GLY A 23 9.896 -6.965 -6.326 1.00 0.62 H new ATOM 0 HA2 GLY A 23 12.433 -6.256 -5.579 1.00 0.64 H new ATOM 0 HA3 GLY A 23 10.998 -5.277 -5.353 1.00 0.64 H new ATOM 337 N THR A 24 10.479 -6.587 -3.007 1.00 0.68 N ATOM 338 CA THR A 24 10.387 -6.847 -1.607 1.00 0.78 C ATOM 339 C THR A 24 9.129 -7.687 -1.480 1.00 0.70 C ATOM 340 O THR A 24 8.027 -7.151 -1.496 1.00 0.94 O ATOM 341 CB THR A 24 10.258 -5.512 -0.813 1.00 1.01 C ATOM 342 OG1 THR A 24 11.295 -4.606 -1.245 1.00 1.78 O ATOM 343 CG2 THR A 24 10.445 -5.753 0.673 1.00 0.96 C ATOM 0 H THR A 24 9.572 -6.574 -3.473 1.00 0.68 H new ATOM 0 HA THR A 24 11.266 -7.351 -1.204 1.00 0.78 H new ATOM 0 HB THR A 24 9.267 -5.097 -0.996 1.00 1.01 H new ATOM 0 HG1 THR A 24 11.220 -3.763 -0.751 1.00 1.78 H new ATOM 0 HG21 THR A 24 10.351 -4.809 1.209 1.00 0.96 H new ATOM 0 HG22 THR A 24 9.684 -6.449 1.027 1.00 0.96 H new ATOM 0 HG23 THR A 24 11.434 -6.175 0.852 1.00 0.96 H new ATOM 351 N ASP A 25 9.315 -9.006 -1.559 1.00 0.63 N ATOM 352 CA ASP A 25 8.201 -9.971 -1.626 1.00 0.57 C ATOM 353 C ASP A 25 7.228 -9.830 -0.491 1.00 0.74 C ATOM 354 O ASP A 25 6.015 -9.840 -0.729 1.00 1.73 O ATOM 355 CB ASP A 25 8.664 -11.444 -1.770 1.00 0.66 C ATOM 356 CG ASP A 25 9.358 -12.022 -0.539 1.00 1.34 C ATOM 357 OD1 ASP A 25 8.668 -12.471 0.398 1.00 2.00 O ATOM 358 OD2 ASP A 25 10.597 -12.007 -0.474 1.00 1.86 O ATOM 0 H ASP A 25 10.237 -9.441 -1.579 1.00 0.63 H new ATOM 0 HA ASP A 25 7.675 -9.709 -2.544 1.00 0.57 H new ATOM 0 HB2 ASP A 25 7.797 -12.061 -2.004 1.00 0.66 H new ATOM 0 HB3 ASP A 25 9.344 -11.515 -2.619 1.00 0.66 H new ATOM 363 N LEU A 26 7.742 -9.721 0.741 1.00 0.53 N ATOM 364 CA LEU A 26 6.908 -9.545 1.926 1.00 0.46 C ATOM 365 C LEU A 26 5.855 -10.648 2.018 1.00 0.60 C ATOM 366 O LEU A 26 4.750 -10.447 2.557 1.00 0.86 O ATOM 367 CB LEU A 26 6.285 -8.156 1.847 1.00 0.43 C ATOM 368 CG LEU A 26 7.327 -7.055 1.805 1.00 0.42 C ATOM 369 CD1 LEU A 26 6.735 -5.737 1.416 1.00 0.71 C ATOM 370 CD2 LEU A 26 8.011 -6.959 3.136 1.00 0.79 C ATOM 0 H LEU A 26 8.742 -9.753 0.939 1.00 0.53 H new ATOM 0 HA LEU A 26 7.504 -9.623 2.835 1.00 0.46 H new ATOM 0 HB2 LEU A 26 5.658 -8.093 0.958 1.00 0.43 H new ATOM 0 HB3 LEU A 26 5.634 -8.003 2.708 1.00 0.43 H new ATOM 0 HG LEU A 26 8.059 -7.311 1.039 1.00 0.42 H new ATOM 0 HD11 LEU A 26 7.517 -4.978 1.399 1.00 0.71 H new ATOM 0 HD12 LEU A 26 6.286 -5.818 0.426 1.00 0.71 H new ATOM 0 HD13 LEU A 26 5.970 -5.454 2.139 1.00 0.71 H new ATOM 0 HD21 LEU A 26 8.760 -6.167 3.104 1.00 0.79 H new ATOM 0 HD22 LEU A 26 7.275 -6.732 3.908 1.00 0.79 H new ATOM 0 HD23 LEU A 26 8.496 -7.908 3.365 1.00 0.79 H new ATOM 382 N SER A 27 6.231 -11.819 1.525 1.00 0.69 N ATOM 383 CA SER A 27 5.363 -12.959 1.461 1.00 0.87 C ATOM 384 C SER A 27 5.140 -13.490 2.871 1.00 0.86 C ATOM 385 O SER A 27 6.004 -14.139 3.469 1.00 1.38 O ATOM 386 CB SER A 27 5.944 -14.029 0.509 1.00 1.31 C ATOM 387 OG SER A 27 4.998 -15.057 0.196 1.00 1.77 O ATOM 0 H SER A 27 7.165 -11.994 1.155 1.00 0.69 H new ATOM 0 HA SER A 27 4.395 -12.674 1.050 1.00 0.87 H new ATOM 0 HB2 SER A 27 6.273 -13.550 -0.413 1.00 1.31 H new ATOM 0 HB3 SER A 27 6.825 -14.478 0.967 1.00 1.31 H new ATOM 0 HG SER A 27 5.411 -15.708 -0.409 1.00 1.77 H new ATOM 393 N GLY A 28 4.015 -13.133 3.397 1.00 0.85 N ATOM 394 CA GLY A 28 3.632 -13.440 4.729 1.00 1.04 C ATOM 395 C GLY A 28 2.823 -12.284 5.205 1.00 0.98 C ATOM 396 O GLY A 28 2.394 -11.462 4.364 1.00 1.37 O ATOM 0 H GLY A 28 3.312 -12.598 2.887 1.00 0.85 H new ATOM 0 HA2 GLY A 28 3.052 -14.362 4.765 1.00 1.04 H new ATOM 0 HA3 GLY A 28 4.507 -13.589 5.361 1.00 1.04 H new ATOM 400 N ASP A 29 2.602 -12.154 6.475 1.00 0.88 N ATOM 401 CA ASP A 29 1.840 -11.020 6.922 1.00 0.85 C ATOM 402 C ASP A 29 2.778 -9.854 7.138 1.00 0.73 C ATOM 403 O ASP A 29 3.675 -9.891 7.985 1.00 0.93 O ATOM 404 CB ASP A 29 0.996 -11.314 8.138 1.00 1.08 C ATOM 405 CG ASP A 29 -0.099 -10.293 8.268 1.00 1.69 C ATOM 406 OD1 ASP A 29 -1.019 -10.276 7.452 1.00 2.39 O ATOM 407 OD2 ASP A 29 -0.057 -9.488 9.222 1.00 2.15 O ATOM 0 H ASP A 29 2.923 -12.792 7.203 1.00 0.88 H new ATOM 0 HA ASP A 29 1.120 -10.761 6.146 1.00 0.85 H new ATOM 0 HB2 ASP A 29 0.565 -12.312 8.058 1.00 1.08 H new ATOM 0 HB3 ASP A 29 1.619 -11.306 9.033 1.00 1.08 H new ATOM 412 N PHE A 30 2.583 -8.838 6.350 1.00 0.56 N ATOM 413 CA PHE A 30 3.521 -7.738 6.244 1.00 0.50 C ATOM 414 C PHE A 30 3.040 -6.453 6.912 1.00 0.41 C ATOM 415 O PHE A 30 3.702 -5.432 6.812 1.00 0.40 O ATOM 416 CB PHE A 30 3.818 -7.479 4.755 1.00 0.50 C ATOM 417 CG PHE A 30 2.583 -7.146 3.951 1.00 0.43 C ATOM 418 CD1 PHE A 30 1.763 -8.148 3.471 1.00 0.50 C ATOM 419 CD2 PHE A 30 2.261 -5.833 3.661 1.00 0.42 C ATOM 420 CE1 PHE A 30 0.650 -7.848 2.720 1.00 0.53 C ATOM 421 CE2 PHE A 30 1.158 -5.531 2.908 1.00 0.45 C ATOM 422 CZ PHE A 30 0.294 -6.534 2.524 1.00 0.50 C ATOM 0 H PHE A 30 1.762 -8.740 5.753 1.00 0.56 H new ATOM 0 HA PHE A 30 4.424 -8.033 6.779 1.00 0.50 H new ATOM 0 HB2 PHE A 30 4.531 -6.659 4.671 1.00 0.50 H new ATOM 0 HB3 PHE A 30 4.295 -8.361 4.328 1.00 0.50 H new ATOM 0 HD1 PHE A 30 1.998 -9.180 3.688 1.00 0.50 H new ATOM 0 HD2 PHE A 30 2.887 -5.036 4.033 1.00 0.42 H new ATOM 0 HE1 PHE A 30 0.058 -8.641 2.286 1.00 0.53 H new ATOM 0 HE2 PHE A 30 0.965 -4.509 2.616 1.00 0.45 H new ATOM 0 HZ PHE A 30 -0.656 -6.290 2.072 1.00 0.50 H new ATOM 432 N LEU A 31 1.925 -6.495 7.618 1.00 0.43 N ATOM 433 CA LEU A 31 1.391 -5.267 8.231 1.00 0.44 C ATOM 434 C LEU A 31 2.247 -4.769 9.387 1.00 0.52 C ATOM 435 O LEU A 31 2.149 -3.602 9.787 1.00 0.66 O ATOM 436 CB LEU A 31 -0.079 -5.390 8.662 1.00 0.52 C ATOM 437 CG LEU A 31 -1.149 -5.180 7.574 1.00 0.68 C ATOM 438 CD1 LEU A 31 -1.105 -6.249 6.500 1.00 0.88 C ATOM 439 CD2 LEU A 31 -2.533 -5.083 8.201 1.00 1.47 C ATOM 0 H LEU A 31 1.375 -7.337 7.785 1.00 0.43 H new ATOM 0 HA LEU A 31 1.431 -4.521 7.438 1.00 0.44 H new ATOM 0 HB2 LEU A 31 -0.224 -6.381 9.092 1.00 0.52 H new ATOM 0 HB3 LEU A 31 -0.260 -4.668 9.458 1.00 0.52 H new ATOM 0 HG LEU A 31 -0.924 -4.236 7.077 1.00 0.68 H new ATOM 0 HD11 LEU A 31 -1.880 -6.052 5.759 1.00 0.88 H new ATOM 0 HD12 LEU A 31 -0.129 -6.238 6.016 1.00 0.88 H new ATOM 0 HD13 LEU A 31 -1.275 -7.226 6.952 1.00 0.88 H new ATOM 0 HD21 LEU A 31 -3.277 -4.935 7.419 1.00 1.47 H new ATOM 0 HD22 LEU A 31 -2.753 -6.004 8.741 1.00 1.47 H new ATOM 0 HD23 LEU A 31 -2.561 -4.241 8.893 1.00 1.47 H new ATOM 451 N ASP A 32 3.065 -5.641 9.931 1.00 0.60 N ATOM 452 CA ASP A 32 3.954 -5.270 11.021 1.00 0.84 C ATOM 453 C ASP A 32 5.290 -4.749 10.481 1.00 0.71 C ATOM 454 O ASP A 32 6.078 -4.137 11.212 1.00 0.85 O ATOM 455 CB ASP A 32 4.165 -6.449 11.990 1.00 1.20 C ATOM 456 CG ASP A 32 4.941 -6.067 13.242 1.00 1.57 C ATOM 457 OD1 ASP A 32 4.461 -5.226 14.022 1.00 2.05 O ATOM 458 OD2 ASP A 32 6.057 -6.615 13.466 1.00 2.21 O ATOM 0 H ASP A 32 3.137 -6.616 9.639 1.00 0.60 H new ATOM 0 HA ASP A 32 3.482 -4.463 11.582 1.00 0.84 H new ATOM 0 HB2 ASP A 32 3.194 -6.850 12.281 1.00 1.20 H new ATOM 0 HB3 ASP A 32 4.696 -7.247 11.471 1.00 1.20 H new ATOM 463 N LEU A 33 5.521 -4.951 9.193 1.00 0.55 N ATOM 464 CA LEU A 33 6.742 -4.490 8.547 1.00 0.52 C ATOM 465 C LEU A 33 6.582 -3.056 8.096 1.00 0.51 C ATOM 466 O LEU A 33 5.815 -2.762 7.191 1.00 0.77 O ATOM 467 CB LEU A 33 7.163 -5.383 7.352 1.00 0.60 C ATOM 468 CG LEU A 33 7.784 -6.761 7.669 1.00 0.84 C ATOM 469 CD1 LEU A 33 9.008 -6.618 8.552 1.00 1.48 C ATOM 470 CD2 LEU A 33 6.781 -7.718 8.284 1.00 1.44 C ATOM 0 H LEU A 33 4.874 -5.435 8.570 1.00 0.55 H new ATOM 0 HA LEU A 33 7.539 -4.556 9.288 1.00 0.52 H new ATOM 0 HB2 LEU A 33 6.283 -5.547 6.730 1.00 0.60 H new ATOM 0 HB3 LEU A 33 7.879 -4.823 6.751 1.00 0.60 H new ATOM 0 HG LEU A 33 8.095 -7.193 6.718 1.00 0.84 H new ATOM 0 HD11 LEU A 33 9.424 -7.604 8.759 1.00 1.48 H new ATOM 0 HD12 LEU A 33 9.755 -6.008 8.043 1.00 1.48 H new ATOM 0 HD13 LEU A 33 8.726 -6.139 9.490 1.00 1.48 H new ATOM 0 HD21 LEU A 33 7.267 -8.672 8.488 1.00 1.44 H new ATOM 0 HD22 LEU A 33 6.401 -7.298 9.215 1.00 1.44 H new ATOM 0 HD23 LEU A 33 5.954 -7.873 7.591 1.00 1.44 H new ATOM 482 N ARG A 34 7.284 -2.176 8.750 1.00 0.35 N ATOM 483 CA ARG A 34 7.242 -0.761 8.454 1.00 0.37 C ATOM 484 C ARG A 34 8.001 -0.489 7.169 1.00 0.37 C ATOM 485 O ARG A 34 8.948 -1.218 6.837 1.00 0.49 O ATOM 486 CB ARG A 34 7.880 0.024 9.594 1.00 0.44 C ATOM 487 CG ARG A 34 7.200 -0.149 10.945 1.00 0.53 C ATOM 488 CD ARG A 34 7.962 0.591 12.030 1.00 0.95 C ATOM 489 NE ARG A 34 8.082 2.013 11.724 1.00 1.56 N ATOM 490 CZ ARG A 34 9.187 2.748 11.851 1.00 2.31 C ATOM 491 NH1 ARG A 34 10.277 2.241 12.423 1.00 2.63 N ATOM 492 NH2 ARG A 34 9.189 3.999 11.421 1.00 3.28 N ATOM 0 H ARG A 34 7.913 -2.418 9.516 1.00 0.35 H new ATOM 0 HA ARG A 34 6.204 -0.450 8.338 1.00 0.37 H new ATOM 0 HB2 ARG A 34 8.923 -0.279 9.686 1.00 0.44 H new ATOM 0 HB3 ARG A 34 7.877 1.083 9.334 1.00 0.44 H new ATOM 0 HG2 ARG A 34 6.177 0.225 10.893 1.00 0.53 H new ATOM 0 HG3 ARG A 34 7.140 -1.208 11.194 1.00 0.53 H new ATOM 0 HD2 ARG A 34 7.452 0.465 12.985 1.00 0.95 H new ATOM 0 HD3 ARG A 34 8.955 0.156 12.140 1.00 0.95 H new ATOM 0 HE ARG A 34 7.246 2.487 11.382 1.00 1.56 H new ATOM 0 HH11 ARG A 34 10.272 1.282 12.769 1.00 2.63 H new ATOM 0 HH12 ARG A 34 11.117 2.812 12.515 1.00 2.63 H new ATOM 0 HH21 ARG A 34 8.350 4.394 10.996 1.00 3.28 H new ATOM 0 HH22 ARG A 34 10.030 4.569 11.514 1.00 3.28 H new ATOM 506 N PHE A 35 7.627 0.564 6.465 1.00 0.32 N ATOM 507 CA PHE A 35 8.292 0.909 5.213 1.00 0.35 C ATOM 508 C PHE A 35 9.748 1.296 5.445 1.00 0.46 C ATOM 509 O PHE A 35 10.599 1.076 4.593 1.00 0.53 O ATOM 510 CB PHE A 35 7.532 1.993 4.435 1.00 0.33 C ATOM 511 CG PHE A 35 6.200 1.525 3.906 1.00 0.34 C ATOM 512 CD1 PHE A 35 6.141 0.578 2.900 1.00 0.43 C ATOM 513 CD2 PHE A 35 5.020 2.013 4.419 1.00 0.37 C ATOM 514 CE1 PHE A 35 4.931 0.131 2.416 1.00 0.52 C ATOM 515 CE2 PHE A 35 3.804 1.572 3.941 1.00 0.44 C ATOM 516 CZ PHE A 35 3.760 0.629 2.939 1.00 0.53 C ATOM 0 H PHE A 35 6.871 1.194 6.733 1.00 0.32 H new ATOM 0 HA PHE A 35 8.286 0.014 4.590 1.00 0.35 H new ATOM 0 HB2 PHE A 35 7.375 2.854 5.085 1.00 0.33 H new ATOM 0 HB3 PHE A 35 8.148 2.331 3.601 1.00 0.33 H new ATOM 0 HD1 PHE A 35 7.057 0.183 2.487 1.00 0.43 H new ATOM 0 HD2 PHE A 35 5.047 2.751 5.207 1.00 0.37 H new ATOM 0 HE1 PHE A 35 4.902 -0.608 1.629 1.00 0.52 H new ATOM 0 HE2 PHE A 35 2.887 1.966 4.353 1.00 0.44 H new ATOM 0 HZ PHE A 35 2.809 0.281 2.564 1.00 0.53 H new ATOM 526 N GLU A 36 10.021 1.843 6.605 1.00 0.59 N ATOM 527 CA GLU A 36 11.372 2.178 7.017 1.00 0.80 C ATOM 528 C GLU A 36 12.232 0.907 7.111 1.00 0.82 C ATOM 529 O GLU A 36 13.380 0.887 6.661 1.00 0.94 O ATOM 530 CB GLU A 36 11.327 2.877 8.375 1.00 1.02 C ATOM 531 CG GLU A 36 12.680 3.264 8.936 1.00 1.13 C ATOM 532 CD GLU A 36 12.563 3.908 10.285 1.00 1.46 C ATOM 533 OE1 GLU A 36 12.563 3.187 11.298 1.00 1.95 O ATOM 534 OE2 GLU A 36 12.480 5.152 10.358 1.00 1.87 O ATOM 0 H GLU A 36 9.309 2.072 7.299 1.00 0.59 H new ATOM 0 HA GLU A 36 11.817 2.844 6.278 1.00 0.80 H new ATOM 0 HB2 GLU A 36 10.716 3.775 8.285 1.00 1.02 H new ATOM 0 HB3 GLU A 36 10.827 2.222 9.089 1.00 1.02 H new ATOM 0 HG2 GLU A 36 13.309 2.377 9.011 1.00 1.13 H new ATOM 0 HG3 GLU A 36 13.175 3.949 8.248 1.00 1.13 H new ATOM 541 N ASP A 37 11.646 -0.155 7.640 1.00 0.76 N ATOM 542 CA ASP A 37 12.366 -1.410 7.859 1.00 0.84 C ATOM 543 C ASP A 37 12.658 -2.095 6.542 1.00 0.79 C ATOM 544 O ASP A 37 13.711 -2.702 6.367 1.00 0.97 O ATOM 545 CB ASP A 37 11.581 -2.350 8.785 1.00 0.93 C ATOM 546 CG ASP A 37 12.352 -3.618 9.119 1.00 1.26 C ATOM 547 OD1 ASP A 37 13.356 -3.559 9.858 1.00 1.31 O ATOM 548 OD2 ASP A 37 11.963 -4.703 8.632 1.00 1.98 O ATOM 0 H ASP A 37 10.668 -0.178 7.929 1.00 0.76 H new ATOM 0 HA ASP A 37 13.311 -1.168 8.345 1.00 0.84 H new ATOM 0 HB2 ASP A 37 11.336 -1.824 9.708 1.00 0.93 H new ATOM 0 HB3 ASP A 37 10.637 -2.617 8.310 1.00 0.93 H new ATOM 553 N ILE A 38 11.742 -1.954 5.600 1.00 0.62 N ATOM 554 CA ILE A 38 11.898 -2.564 4.289 1.00 0.62 C ATOM 555 C ILE A 38 12.563 -1.605 3.284 1.00 0.63 C ATOM 556 O ILE A 38 12.558 -1.861 2.069 1.00 0.69 O ATOM 557 CB ILE A 38 10.556 -3.118 3.719 1.00 0.63 C ATOM 558 CG1 ILE A 38 9.524 -1.996 3.525 1.00 0.55 C ATOM 559 CG2 ILE A 38 9.996 -4.192 4.646 1.00 0.72 C ATOM 560 CD1 ILE A 38 8.195 -2.467 2.963 1.00 0.65 C ATOM 0 H ILE A 38 10.880 -1.421 5.718 1.00 0.62 H new ATOM 0 HA ILE A 38 12.563 -3.416 4.434 1.00 0.62 H new ATOM 0 HB ILE A 38 10.762 -3.557 2.743 1.00 0.63 H new ATOM 0 HG12 ILE A 38 9.348 -1.509 4.484 1.00 0.55 H new ATOM 0 HG13 ILE A 38 9.943 -1.243 2.857 1.00 0.55 H new ATOM 0 HG21 ILE A 38 9.059 -4.572 4.239 1.00 0.72 H new ATOM 0 HG22 ILE A 38 10.713 -5.009 4.731 1.00 0.72 H new ATOM 0 HG23 ILE A 38 9.816 -3.764 5.632 1.00 0.72 H new ATOM 0 HD11 ILE A 38 7.523 -1.616 2.856 1.00 0.65 H new ATOM 0 HD12 ILE A 38 8.355 -2.927 1.988 1.00 0.65 H new ATOM 0 HD13 ILE A 38 7.752 -3.197 3.641 1.00 0.65 H new ATOM 572 N GLY A 39 13.176 -0.536 3.817 1.00 0.66 N ATOM 573 CA GLY A 39 13.913 0.446 3.017 1.00 0.76 C ATOM 574 C GLY A 39 13.100 1.030 1.882 1.00 0.64 C ATOM 575 O GLY A 39 13.578 1.127 0.746 1.00 0.74 O ATOM 0 H GLY A 39 13.173 -0.331 4.816 1.00 0.66 H new ATOM 0 HA2 GLY A 39 14.249 1.254 3.667 1.00 0.76 H new ATOM 0 HA3 GLY A 39 14.806 -0.026 2.608 1.00 0.76 H new ATOM 579 N TYR A 40 11.891 1.408 2.182 1.00 0.50 N ATOM 580 CA TYR A 40 10.971 1.911 1.192 1.00 0.41 C ATOM 581 C TYR A 40 10.935 3.433 1.232 1.00 0.40 C ATOM 582 O TYR A 40 10.914 4.030 2.313 1.00 0.57 O ATOM 583 CB TYR A 40 9.578 1.381 1.508 1.00 0.43 C ATOM 584 CG TYR A 40 8.859 0.756 0.359 1.00 0.41 C ATOM 585 CD1 TYR A 40 9.135 -0.541 -0.026 1.00 0.67 C ATOM 586 CD2 TYR A 40 7.892 1.454 -0.328 1.00 0.65 C ATOM 587 CE1 TYR A 40 8.476 -1.120 -1.084 1.00 0.99 C ATOM 588 CE2 TYR A 40 7.225 0.884 -1.378 1.00 0.97 C ATOM 589 CZ TYR A 40 7.516 -0.394 -1.757 1.00 1.10 C ATOM 590 OH TYR A 40 6.866 -0.933 -2.833 1.00 1.52 O ATOM 0 H TYR A 40 11.509 1.377 3.127 1.00 0.50 H new ATOM 0 HA TYR A 40 11.293 1.586 0.203 1.00 0.41 H new ATOM 0 HB2 TYR A 40 9.660 0.645 2.308 1.00 0.43 H new ATOM 0 HB3 TYR A 40 8.973 2.203 1.891 1.00 0.43 H new ATOM 0 HD1 TYR A 40 9.880 -1.109 0.512 1.00 0.67 H new ATOM 0 HD2 TYR A 40 7.656 2.466 -0.034 1.00 0.65 H new ATOM 0 HE1 TYR A 40 8.707 -2.131 -1.385 1.00 0.99 H new ATOM 0 HE2 TYR A 40 6.469 1.445 -1.906 1.00 0.97 H new ATOM 0 HH TYR A 40 6.058 -0.411 -3.022 1.00 1.52 H new ATOM 600 N ASP A 41 10.942 4.046 0.071 1.00 0.45 N ATOM 601 CA ASP A 41 10.786 5.499 -0.043 1.00 0.57 C ATOM 602 C ASP A 41 9.417 5.764 -0.635 1.00 0.46 C ATOM 603 O ASP A 41 8.728 4.808 -1.036 1.00 0.44 O ATOM 604 CB ASP A 41 11.880 6.162 -0.921 1.00 0.78 C ATOM 605 CG ASP A 41 13.277 6.121 -0.325 1.00 1.35 C ATOM 606 OD1 ASP A 41 13.579 6.925 0.592 1.00 1.88 O ATOM 607 OD2 ASP A 41 14.118 5.290 -0.773 1.00 2.04 O ATOM 0 H ASP A 41 11.054 3.566 -0.822 1.00 0.45 H new ATOM 0 HA ASP A 41 10.890 5.938 0.949 1.00 0.57 H new ATOM 0 HB2 ASP A 41 11.898 5.667 -1.892 1.00 0.78 H new ATOM 0 HB3 ASP A 41 11.605 7.202 -1.099 1.00 0.78 H new ATOM 612 N SER A 42 9.005 7.025 -0.728 1.00 0.46 N ATOM 613 CA SER A 42 7.663 7.325 -1.228 1.00 0.47 C ATOM 614 C SER A 42 7.534 7.008 -2.706 1.00 0.45 C ATOM 615 O SER A 42 6.447 6.782 -3.169 1.00 0.49 O ATOM 616 CB SER A 42 7.274 8.776 -1.044 1.00 0.66 C ATOM 617 OG SER A 42 7.790 9.312 0.193 1.00 1.03 O ATOM 0 H SER A 42 9.563 7.839 -0.471 1.00 0.46 H new ATOM 0 HA SER A 42 6.998 6.695 -0.637 1.00 0.47 H new ATOM 0 HB2 SER A 42 7.651 9.363 -1.881 1.00 0.66 H new ATOM 0 HB3 SER A 42 6.188 8.866 -1.055 1.00 0.66 H new ATOM 622 N LEU A 43 8.646 7.000 -3.434 1.00 0.51 N ATOM 623 CA LEU A 43 8.630 6.748 -4.880 1.00 0.63 C ATOM 624 C LEU A 43 7.906 5.419 -5.171 1.00 0.56 C ATOM 625 O LEU A 43 6.898 5.392 -5.879 1.00 0.61 O ATOM 626 CB LEU A 43 10.089 6.762 -5.434 1.00 0.82 C ATOM 627 CG LEU A 43 10.308 6.806 -6.977 1.00 1.11 C ATOM 628 CD1 LEU A 43 9.880 5.523 -7.684 1.00 1.63 C ATOM 629 CD2 LEU A 43 9.605 8.014 -7.583 1.00 1.86 C ATOM 0 H LEU A 43 9.576 7.165 -3.049 1.00 0.51 H new ATOM 0 HA LEU A 43 8.079 7.537 -5.391 1.00 0.63 H new ATOM 0 HB2 LEU A 43 10.597 7.626 -5.004 1.00 0.82 H new ATOM 0 HB3 LEU A 43 10.594 5.874 -5.054 1.00 0.82 H new ATOM 0 HG LEU A 43 11.383 6.898 -7.134 1.00 1.11 H new ATOM 0 HD11 LEU A 43 10.059 5.621 -8.755 1.00 1.63 H new ATOM 0 HD12 LEU A 43 10.456 4.684 -7.295 1.00 1.63 H new ATOM 0 HD13 LEU A 43 8.819 5.347 -7.508 1.00 1.63 H new ATOM 0 HD21 LEU A 43 9.769 8.028 -8.660 1.00 1.86 H new ATOM 0 HD22 LEU A 43 8.536 7.953 -7.380 1.00 1.86 H new ATOM 0 HD23 LEU A 43 10.006 8.927 -7.143 1.00 1.86 H new ATOM 641 N ALA A 44 8.388 4.349 -4.572 1.00 0.50 N ATOM 642 CA ALA A 44 7.780 3.037 -4.746 1.00 0.48 C ATOM 643 C ALA A 44 6.435 2.961 -4.014 1.00 0.41 C ATOM 644 O ALA A 44 5.523 2.248 -4.427 1.00 0.47 O ATOM 645 CB ALA A 44 8.725 1.951 -4.249 1.00 0.51 C ATOM 0 H ALA A 44 9.202 4.358 -3.957 1.00 0.50 H new ATOM 0 HA ALA A 44 7.595 2.878 -5.808 1.00 0.48 H new ATOM 0 HB1 ALA A 44 8.260 0.974 -4.384 1.00 0.51 H new ATOM 0 HB2 ALA A 44 9.655 1.991 -4.815 1.00 0.51 H new ATOM 0 HB3 ALA A 44 8.937 2.109 -3.191 1.00 0.51 H new ATOM 651 N LEU A 45 6.314 3.728 -2.951 1.00 0.34 N ATOM 652 CA LEU A 45 5.121 3.735 -2.120 1.00 0.31 C ATOM 653 C LEU A 45 3.918 4.373 -2.845 1.00 0.32 C ATOM 654 O LEU A 45 2.808 3.827 -2.813 1.00 0.34 O ATOM 655 CB LEU A 45 5.429 4.427 -0.786 1.00 0.29 C ATOM 656 CG LEU A 45 4.309 4.497 0.248 1.00 0.33 C ATOM 657 CD1 LEU A 45 3.736 3.116 0.503 1.00 0.86 C ATOM 658 CD2 LEU A 45 4.850 5.079 1.544 1.00 0.86 C ATOM 0 H LEU A 45 7.042 4.368 -2.635 1.00 0.34 H new ATOM 0 HA LEU A 45 4.832 2.705 -1.914 1.00 0.31 H new ATOM 0 HB2 LEU A 45 6.276 3.915 -0.330 1.00 0.29 H new ATOM 0 HB3 LEU A 45 5.751 5.446 -1.002 1.00 0.29 H new ATOM 0 HG LEU A 45 3.514 5.137 -0.135 1.00 0.33 H new ATOM 0 HD11 LEU A 45 2.938 3.184 1.243 1.00 0.86 H new ATOM 0 HD12 LEU A 45 3.335 2.711 -0.426 1.00 0.86 H new ATOM 0 HD13 LEU A 45 4.522 2.459 0.876 1.00 0.86 H new ATOM 0 HD21 LEU A 45 4.050 5.129 2.282 1.00 0.86 H new ATOM 0 HD22 LEU A 45 5.652 4.445 1.921 1.00 0.86 H new ATOM 0 HD23 LEU A 45 5.236 6.081 1.359 1.00 0.86 H new ATOM 670 N MET A 46 4.151 5.495 -3.516 1.00 0.35 N ATOM 671 CA MET A 46 3.108 6.174 -4.294 1.00 0.39 C ATOM 672 C MET A 46 2.690 5.274 -5.418 1.00 0.41 C ATOM 673 O MET A 46 1.516 5.111 -5.687 1.00 0.46 O ATOM 674 CB MET A 46 3.613 7.479 -4.915 1.00 0.46 C ATOM 675 CG MET A 46 4.086 8.544 -3.946 1.00 0.50 C ATOM 676 SD MET A 46 2.808 9.187 -2.840 1.00 0.85 S ATOM 677 CE MET A 46 1.625 9.858 -4.002 1.00 1.73 C ATOM 0 H MET A 46 5.058 5.961 -3.540 1.00 0.35 H new ATOM 0 HA MET A 46 2.284 6.402 -3.618 1.00 0.39 H new ATOM 0 HB2 MET A 46 4.435 7.241 -5.590 1.00 0.46 H new ATOM 0 HB3 MET A 46 2.813 7.901 -5.523 1.00 0.46 H new ATOM 0 HG2 MET A 46 4.895 8.132 -3.343 1.00 0.50 H new ATOM 0 HG3 MET A 46 4.504 9.374 -4.516 1.00 0.50 H new ATOM 0 HE1 MET A 46 1.315 10.850 -3.674 1.00 1.73 H new ATOM 0 HE2 MET A 46 2.084 9.929 -4.988 1.00 1.73 H new ATOM 0 HE3 MET A 46 0.754 9.204 -4.053 1.00 1.73 H new ATOM 687 N GLU A 47 3.687 4.674 -6.041 1.00 0.40 N ATOM 688 CA GLU A 47 3.523 3.753 -7.143 1.00 0.44 C ATOM 689 C GLU A 47 2.623 2.576 -6.714 1.00 0.42 C ATOM 690 O GLU A 47 1.701 2.176 -7.446 1.00 0.50 O ATOM 691 CB GLU A 47 4.923 3.304 -7.561 1.00 0.49 C ATOM 692 CG GLU A 47 5.002 2.380 -8.772 1.00 0.71 C ATOM 693 CD GLU A 47 4.339 2.941 -9.997 1.00 0.88 C ATOM 694 OE1 GLU A 47 4.644 4.089 -10.391 1.00 1.43 O ATOM 695 OE2 GLU A 47 3.514 2.236 -10.608 1.00 1.63 O ATOM 0 H GLU A 47 4.663 4.821 -5.784 1.00 0.40 H new ATOM 0 HA GLU A 47 3.028 4.219 -7.995 1.00 0.44 H new ATOM 0 HB2 GLU A 47 5.520 4.192 -7.769 1.00 0.49 H new ATOM 0 HB3 GLU A 47 5.388 2.799 -6.714 1.00 0.49 H new ATOM 0 HG2 GLU A 47 6.049 2.176 -8.996 1.00 0.71 H new ATOM 0 HG3 GLU A 47 4.538 1.426 -8.522 1.00 0.71 H new ATOM 702 N THR A 48 2.875 2.074 -5.518 1.00 0.38 N ATOM 703 CA THR A 48 2.066 1.035 -4.907 1.00 0.38 C ATOM 704 C THR A 48 0.621 1.539 -4.715 1.00 0.37 C ATOM 705 O THR A 48 -0.334 0.947 -5.248 1.00 0.41 O ATOM 706 CB THR A 48 2.665 0.656 -3.528 1.00 0.39 C ATOM 707 OG1 THR A 48 3.980 0.115 -3.694 1.00 0.47 O ATOM 708 CG2 THR A 48 1.792 -0.356 -2.802 1.00 0.42 C ATOM 0 H THR A 48 3.656 2.380 -4.938 1.00 0.38 H new ATOM 0 HA THR A 48 2.059 0.160 -5.557 1.00 0.38 H new ATOM 0 HB THR A 48 2.712 1.564 -2.928 1.00 0.39 H new ATOM 0 HG1 THR A 48 4.623 0.846 -3.804 1.00 0.47 H new ATOM 0 HG21 THR A 48 2.241 -0.600 -1.839 1.00 0.42 H new ATOM 0 HG22 THR A 48 0.800 0.067 -2.643 1.00 0.42 H new ATOM 0 HG23 THR A 48 1.708 -1.262 -3.403 1.00 0.42 H new ATOM 716 N ALA A 49 0.480 2.635 -3.964 1.00 0.35 N ATOM 717 CA ALA A 49 -0.816 3.217 -3.640 1.00 0.38 C ATOM 718 C ALA A 49 -1.634 3.501 -4.894 1.00 0.40 C ATOM 719 O ALA A 49 -2.761 3.030 -5.014 1.00 0.42 O ATOM 720 CB ALA A 49 -0.641 4.489 -2.817 1.00 0.42 C ATOM 0 H ALA A 49 1.269 3.143 -3.564 1.00 0.35 H new ATOM 0 HA ALA A 49 -1.365 2.487 -3.046 1.00 0.38 H new ATOM 0 HB1 ALA A 49 -1.619 4.909 -2.585 1.00 0.42 H new ATOM 0 HB2 ALA A 49 -0.118 4.254 -1.890 1.00 0.42 H new ATOM 0 HB3 ALA A 49 -0.061 5.214 -3.387 1.00 0.42 H new ATOM 726 N ALA A 50 -1.017 4.186 -5.856 1.00 0.43 N ATOM 727 CA ALA A 50 -1.664 4.600 -7.108 1.00 0.48 C ATOM 728 C ALA A 50 -2.248 3.427 -7.868 1.00 0.47 C ATOM 729 O ALA A 50 -3.299 3.546 -8.513 1.00 0.51 O ATOM 730 CB ALA A 50 -0.678 5.348 -7.993 1.00 0.58 C ATOM 0 H ALA A 50 -0.041 4.475 -5.790 1.00 0.43 H new ATOM 0 HA ALA A 50 -2.487 5.261 -6.837 1.00 0.48 H new ATOM 0 HB1 ALA A 50 -1.173 5.648 -8.917 1.00 0.58 H new ATOM 0 HB2 ALA A 50 -0.319 6.234 -7.470 1.00 0.58 H new ATOM 0 HB3 ALA A 50 0.165 4.699 -8.228 1.00 0.58 H new ATOM 736 N ARG A 51 -1.597 2.296 -7.756 1.00 0.46 N ATOM 737 CA ARG A 51 -2.005 1.100 -8.447 1.00 0.51 C ATOM 738 C ARG A 51 -3.304 0.580 -7.851 1.00 0.49 C ATOM 739 O ARG A 51 -4.224 0.189 -8.569 1.00 0.62 O ATOM 740 CB ARG A 51 -0.885 0.074 -8.349 1.00 0.57 C ATOM 741 CG ARG A 51 -1.041 -1.134 -9.234 1.00 0.79 C ATOM 742 CD ARG A 51 0.280 -1.871 -9.331 1.00 0.80 C ATOM 743 NE ARG A 51 1.358 -0.983 -9.834 1.00 1.38 N ATOM 744 CZ ARG A 51 2.504 -1.394 -10.390 1.00 1.81 C ATOM 745 NH1 ARG A 51 2.706 -2.690 -10.615 1.00 1.82 N ATOM 746 NH2 ARG A 51 3.448 -0.503 -10.746 1.00 2.77 N ATOM 0 H ARG A 51 -0.764 2.179 -7.179 1.00 0.46 H new ATOM 0 HA ARG A 51 -2.191 1.309 -9.501 1.00 0.51 H new ATOM 0 HB2 ARG A 51 0.057 0.564 -8.594 1.00 0.57 H new ATOM 0 HB3 ARG A 51 -0.811 -0.261 -7.314 1.00 0.57 H new ATOM 0 HG2 ARG A 51 -1.808 -1.795 -8.831 1.00 0.79 H new ATOM 0 HG3 ARG A 51 -1.372 -0.829 -10.227 1.00 0.79 H new ATOM 0 HD2 ARG A 51 0.554 -2.260 -8.351 1.00 0.80 H new ATOM 0 HD3 ARG A 51 0.173 -2.728 -9.996 1.00 0.80 H new ATOM 0 HE ARG A 51 1.213 0.023 -9.749 1.00 1.38 H new ATOM 0 HH11 ARG A 51 1.988 -3.369 -10.364 1.00 1.82 H new ATOM 0 HH12 ARG A 51 3.579 -3.004 -11.039 1.00 1.82 H new ATOM 0 HH21 ARG A 51 3.293 0.493 -10.593 1.00 2.77 H new ATOM 0 HH22 ARG A 51 4.319 -0.824 -11.169 1.00 2.77 H new ATOM 760 N LEU A 52 -3.393 0.638 -6.542 1.00 0.41 N ATOM 761 CA LEU A 52 -4.579 0.205 -5.834 1.00 0.40 C ATOM 762 C LEU A 52 -5.698 1.233 -6.000 1.00 0.37 C ATOM 763 O LEU A 52 -6.853 0.873 -6.247 1.00 0.41 O ATOM 764 CB LEU A 52 -4.268 -0.014 -4.350 1.00 0.39 C ATOM 765 CG LEU A 52 -3.234 -1.099 -4.033 1.00 0.46 C ATOM 766 CD1 LEU A 52 -2.963 -1.157 -2.540 1.00 0.49 C ATOM 767 CD2 LEU A 52 -3.705 -2.457 -4.540 1.00 0.56 C ATOM 0 H LEU A 52 -2.648 0.986 -5.938 1.00 0.41 H new ATOM 0 HA LEU A 52 -4.911 -0.743 -6.258 1.00 0.40 H new ATOM 0 HB2 LEU A 52 -3.917 0.928 -3.930 1.00 0.39 H new ATOM 0 HB3 LEU A 52 -5.197 -0.265 -3.838 1.00 0.39 H new ATOM 0 HG LEU A 52 -2.306 -0.844 -4.544 1.00 0.46 H new ATOM 0 HD11 LEU A 52 -2.226 -1.933 -2.334 1.00 0.49 H new ATOM 0 HD12 LEU A 52 -2.580 -0.194 -2.202 1.00 0.49 H new ATOM 0 HD13 LEU A 52 -3.888 -1.385 -2.011 1.00 0.49 H new ATOM 0 HD21 LEU A 52 -2.956 -3.213 -4.305 1.00 0.56 H new ATOM 0 HD22 LEU A 52 -4.648 -2.718 -4.059 1.00 0.56 H new ATOM 0 HD23 LEU A 52 -3.849 -2.412 -5.620 1.00 0.56 H new ATOM 779 N GLU A 53 -5.337 2.507 -5.902 1.00 0.37 N ATOM 780 CA GLU A 53 -6.286 3.608 -6.029 1.00 0.38 C ATOM 781 C GLU A 53 -7.013 3.569 -7.366 1.00 0.40 C ATOM 782 O GLU A 53 -8.240 3.494 -7.407 1.00 0.44 O ATOM 783 CB GLU A 53 -5.601 4.957 -5.937 1.00 0.46 C ATOM 784 CG GLU A 53 -4.817 5.257 -4.691 1.00 0.64 C ATOM 785 CD GLU A 53 -4.116 6.583 -4.836 1.00 1.43 C ATOM 786 OE1 GLU A 53 -4.745 7.630 -4.666 1.00 1.52 O ATOM 787 OE2 GLU A 53 -2.896 6.596 -5.066 1.00 2.19 O ATOM 0 H GLU A 53 -4.377 2.807 -5.732 1.00 0.37 H new ATOM 0 HA GLU A 53 -6.990 3.484 -5.206 1.00 0.38 H new ATOM 0 HB2 GLU A 53 -4.927 5.050 -6.788 1.00 0.46 H new ATOM 0 HB3 GLU A 53 -6.363 5.729 -6.048 1.00 0.46 H new ATOM 0 HG2 GLU A 53 -5.483 5.280 -3.828 1.00 0.64 H new ATOM 0 HG3 GLU A 53 -4.088 4.467 -4.510 1.00 0.64 H new ATOM 794 N SER A 54 -6.240 3.583 -8.441 1.00 0.44 N ATOM 795 CA SER A 54 -6.768 3.683 -9.799 1.00 0.51 C ATOM 796 C SER A 54 -7.583 2.441 -10.201 1.00 0.51 C ATOM 797 O SER A 54 -8.554 2.536 -10.956 1.00 0.58 O ATOM 798 CB SER A 54 -5.601 3.883 -10.780 1.00 0.61 C ATOM 799 OG SER A 54 -4.741 4.941 -10.351 1.00 1.18 O ATOM 0 H SER A 54 -5.223 3.525 -8.399 1.00 0.44 H new ATOM 0 HA SER A 54 -7.445 4.537 -9.834 1.00 0.51 H new ATOM 0 HB2 SER A 54 -5.030 2.958 -10.864 1.00 0.61 H new ATOM 0 HB3 SER A 54 -5.991 4.108 -11.773 1.00 0.61 H new ATOM 0 HG SER A 54 -4.050 4.580 -9.758 1.00 1.18 H new ATOM 805 N ARG A 55 -7.190 1.296 -9.696 1.00 0.49 N ATOM 806 CA ARG A 55 -7.835 0.054 -10.063 1.00 0.53 C ATOM 807 C ARG A 55 -9.121 -0.178 -9.256 1.00 0.54 C ATOM 808 O ARG A 55 -10.109 -0.706 -9.778 1.00 0.67 O ATOM 809 CB ARG A 55 -6.838 -1.110 -9.900 1.00 0.60 C ATOM 810 CG ARG A 55 -7.378 -2.503 -10.201 1.00 0.76 C ATOM 811 CD ARG A 55 -6.282 -3.551 -10.027 1.00 0.93 C ATOM 812 NE ARG A 55 -6.793 -4.934 -10.085 1.00 1.46 N ATOM 813 CZ ARG A 55 -6.057 -6.034 -9.828 1.00 2.05 C ATOM 814 NH1 ARG A 55 -4.732 -5.976 -9.856 1.00 2.15 N ATOM 815 NH2 ARG A 55 -6.650 -7.207 -9.627 1.00 2.93 N ATOM 0 H ARG A 55 -6.425 1.197 -9.028 1.00 0.49 H new ATOM 0 HA ARG A 55 -8.137 0.111 -11.109 1.00 0.53 H new ATOM 0 HB2 ARG A 55 -5.985 -0.925 -10.552 1.00 0.60 H new ATOM 0 HB3 ARG A 55 -6.464 -1.101 -8.876 1.00 0.60 H new ATOM 0 HG2 ARG A 55 -8.212 -2.727 -9.537 1.00 0.76 H new ATOM 0 HG3 ARG A 55 -7.764 -2.537 -11.220 1.00 0.76 H new ATOM 0 HD2 ARG A 55 -5.530 -3.415 -10.804 1.00 0.93 H new ATOM 0 HD3 ARG A 55 -5.784 -3.393 -9.070 1.00 0.93 H new ATOM 0 HE ARG A 55 -7.772 -5.067 -10.337 1.00 1.46 H new ATOM 0 HH11 ARG A 55 -4.265 -5.096 -10.073 1.00 2.15 H new ATOM 0 HH12 ARG A 55 -4.181 -6.812 -9.661 1.00 2.15 H new ATOM 0 HH21 ARG A 55 -7.667 -7.278 -9.667 1.00 2.93 H new ATOM 0 HH22 ARG A 55 -6.088 -8.036 -9.433 1.00 2.93 H new ATOM 829 N TYR A 56 -9.132 0.234 -8.003 1.00 0.51 N ATOM 830 CA TYR A 56 -10.282 -0.052 -7.150 1.00 0.59 C ATOM 831 C TYR A 56 -11.217 1.142 -6.942 1.00 0.64 C ATOM 832 O TYR A 56 -12.400 0.959 -6.681 1.00 0.81 O ATOM 833 CB TYR A 56 -9.836 -0.702 -5.831 1.00 0.66 C ATOM 834 CG TYR A 56 -9.171 -2.049 -6.065 1.00 0.71 C ATOM 835 CD1 TYR A 56 -7.818 -2.137 -6.360 1.00 0.71 C ATOM 836 CD2 TYR A 56 -9.892 -3.232 -5.952 1.00 0.89 C ATOM 837 CE1 TYR A 56 -7.205 -3.363 -6.539 1.00 0.82 C ATOM 838 CE2 TYR A 56 -9.290 -4.457 -6.119 1.00 0.99 C ATOM 839 CZ TYR A 56 -7.964 -4.500 -6.576 1.00 0.95 C ATOM 840 OH TYR A 56 -7.347 -5.747 -6.582 1.00 1.09 O ATOM 0 H TYR A 56 -8.379 0.756 -7.556 1.00 0.51 H new ATOM 0 HA TYR A 56 -10.894 -0.776 -7.687 1.00 0.59 H new ATOM 0 HB2 TYR A 56 -9.142 -0.038 -5.315 1.00 0.66 H new ATOM 0 HB3 TYR A 56 -10.700 -0.831 -5.178 1.00 0.66 H new ATOM 0 HD1 TYR A 56 -7.234 -1.233 -6.451 1.00 0.71 H new ATOM 0 HD2 TYR A 56 -10.948 -3.188 -5.728 1.00 0.89 H new ATOM 0 HE1 TYR A 56 -6.132 -3.423 -6.649 1.00 0.82 H new ATOM 0 HE2 TYR A 56 -9.827 -5.368 -5.903 1.00 0.99 H new ATOM 0 HH TYR A 56 -8.030 -6.450 -6.609 1.00 1.09 H new ATOM 850 N GLY A 57 -10.718 2.347 -7.107 1.00 0.59 N ATOM 851 CA GLY A 57 -11.582 3.506 -6.999 1.00 0.67 C ATOM 852 C GLY A 57 -11.444 4.279 -5.705 1.00 0.66 C ATOM 853 O GLY A 57 -12.445 4.653 -5.084 1.00 0.88 O ATOM 0 H GLY A 57 -9.740 2.550 -7.312 1.00 0.59 H new ATOM 0 HA2 GLY A 57 -11.372 4.177 -7.832 1.00 0.67 H new ATOM 0 HA3 GLY A 57 -12.617 3.182 -7.104 1.00 0.67 H new ATOM 857 N VAL A 58 -10.226 4.527 -5.288 1.00 0.49 N ATOM 858 CA VAL A 58 -9.984 5.326 -4.093 1.00 0.47 C ATOM 859 C VAL A 58 -8.960 6.379 -4.390 1.00 0.44 C ATOM 860 O VAL A 58 -8.420 6.405 -5.495 1.00 0.46 O ATOM 861 CB VAL A 58 -9.557 4.514 -2.831 1.00 0.51 C ATOM 862 CG1 VAL A 58 -10.601 3.510 -2.472 1.00 0.68 C ATOM 863 CG2 VAL A 58 -8.235 3.814 -3.033 1.00 0.64 C ATOM 0 H VAL A 58 -9.382 4.191 -5.752 1.00 0.49 H new ATOM 0 HA VAL A 58 -10.946 5.771 -3.839 1.00 0.47 H new ATOM 0 HB VAL A 58 -9.444 5.229 -2.016 1.00 0.51 H new ATOM 0 HG11 VAL A 58 -10.284 2.955 -1.589 1.00 0.68 H new ATOM 0 HG12 VAL A 58 -11.540 4.021 -2.261 1.00 0.68 H new ATOM 0 HG13 VAL A 58 -10.743 2.820 -3.303 1.00 0.68 H new ATOM 0 HG21 VAL A 58 -7.975 3.260 -2.131 1.00 0.64 H new ATOM 0 HG22 VAL A 58 -8.314 3.123 -3.873 1.00 0.64 H new ATOM 0 HG23 VAL A 58 -7.461 4.552 -3.242 1.00 0.64 H new ATOM 873 N SER A 59 -8.689 7.225 -3.440 1.00 0.46 N ATOM 874 CA SER A 59 -7.709 8.235 -3.609 1.00 0.54 C ATOM 875 C SER A 59 -6.985 8.397 -2.282 1.00 0.51 C ATOM 876 O SER A 59 -7.623 8.534 -1.235 1.00 0.66 O ATOM 877 CB SER A 59 -8.379 9.551 -4.054 1.00 0.73 C ATOM 878 OG SER A 59 -7.426 10.489 -4.535 1.00 1.33 O ATOM 0 H SER A 59 -9.147 7.227 -2.528 1.00 0.46 H new ATOM 0 HA SER A 59 -6.993 7.962 -4.384 1.00 0.54 H new ATOM 0 HB2 SER A 59 -9.110 9.341 -4.835 1.00 0.73 H new ATOM 0 HB3 SER A 59 -8.924 9.984 -3.215 1.00 0.73 H new ATOM 0 HG SER A 59 -7.885 11.310 -4.810 1.00 1.33 H new ATOM 884 N ILE A 60 -5.688 8.286 -2.319 1.00 0.47 N ATOM 885 CA ILE A 60 -4.863 8.441 -1.152 1.00 0.44 C ATOM 886 C ILE A 60 -4.098 9.745 -1.300 1.00 0.35 C ATOM 887 O ILE A 60 -3.259 9.869 -2.196 1.00 0.37 O ATOM 888 CB ILE A 60 -3.859 7.246 -0.985 1.00 0.52 C ATOM 889 CG1 ILE A 60 -4.610 5.899 -0.944 1.00 0.73 C ATOM 890 CG2 ILE A 60 -2.987 7.413 0.270 1.00 0.50 C ATOM 891 CD1 ILE A 60 -5.643 5.788 0.165 1.00 0.61 C ATOM 0 H ILE A 60 -5.165 8.083 -3.171 1.00 0.47 H new ATOM 0 HA ILE A 60 -5.493 8.453 -0.263 1.00 0.44 H new ATOM 0 HB ILE A 60 -3.200 7.250 -1.853 1.00 0.52 H new ATOM 0 HG12 ILE A 60 -5.106 5.744 -1.902 1.00 0.73 H new ATOM 0 HG13 ILE A 60 -3.883 5.095 -0.828 1.00 0.73 H new ATOM 0 HG21 ILE A 60 -2.304 6.568 0.354 1.00 0.50 H new ATOM 0 HG22 ILE A 60 -2.413 8.337 0.194 1.00 0.50 H new ATOM 0 HG23 ILE A 60 -3.624 7.453 1.153 1.00 0.50 H new ATOM 0 HD11 ILE A 60 -6.122 4.810 0.119 1.00 0.61 H new ATOM 0 HD12 ILE A 60 -5.153 5.908 1.132 1.00 0.61 H new ATOM 0 HD13 ILE A 60 -6.395 6.567 0.041 1.00 0.61 H new ATOM 903 N PRO A 61 -4.428 10.756 -0.477 1.00 0.38 N ATOM 904 CA PRO A 61 -3.773 12.068 -0.512 1.00 0.40 C ATOM 905 C PRO A 61 -2.257 11.939 -0.458 1.00 0.34 C ATOM 906 O PRO A 61 -1.735 11.203 0.374 1.00 0.30 O ATOM 907 CB PRO A 61 -4.281 12.736 0.760 1.00 0.52 C ATOM 908 CG PRO A 61 -5.617 12.128 0.982 1.00 0.57 C ATOM 909 CD PRO A 61 -5.486 10.701 0.551 1.00 0.50 C ATOM 0 HA PRO A 61 -3.994 12.621 -1.425 1.00 0.40 H new ATOM 0 HB2 PRO A 61 -3.614 12.550 1.602 1.00 0.52 H new ATOM 0 HB3 PRO A 61 -4.350 13.817 0.642 1.00 0.52 H new ATOM 0 HG2 PRO A 61 -5.909 12.196 2.030 1.00 0.57 H new ATOM 0 HG3 PRO A 61 -6.383 12.644 0.403 1.00 0.57 H new ATOM 0 HD2 PRO A 61 -5.207 10.053 1.382 1.00 0.50 H new ATOM 0 HD3 PRO A 61 -6.421 10.315 0.146 1.00 0.50 H new ATOM 917 N ASP A 62 -1.574 12.676 -1.329 1.00 0.43 N ATOM 918 CA ASP A 62 -0.092 12.645 -1.481 1.00 0.48 C ATOM 919 C ASP A 62 0.618 12.728 -0.141 1.00 0.43 C ATOM 920 O ASP A 62 1.526 11.939 0.142 1.00 0.47 O ATOM 921 CB ASP A 62 0.395 13.811 -2.367 1.00 0.71 C ATOM 922 CG ASP A 62 -0.038 13.722 -3.819 1.00 1.29 C ATOM 923 OD1 ASP A 62 -1.136 14.219 -4.156 1.00 1.64 O ATOM 924 OD2 ASP A 62 0.695 13.130 -4.643 1.00 2.10 O ATOM 0 H ASP A 62 -2.027 13.329 -1.968 1.00 0.43 H new ATOM 0 HA ASP A 62 0.151 11.692 -1.951 1.00 0.48 H new ATOM 0 HB2 ASP A 62 0.027 14.747 -1.948 1.00 0.71 H new ATOM 0 HB3 ASP A 62 1.484 13.851 -2.327 1.00 0.71 H new ATOM 929 N ASP A 63 0.164 13.656 0.689 1.00 0.46 N ATOM 930 CA ASP A 63 0.733 13.901 2.022 1.00 0.55 C ATOM 931 C ASP A 63 0.658 12.649 2.868 1.00 0.46 C ATOM 932 O ASP A 63 1.628 12.247 3.491 1.00 0.52 O ATOM 933 CB ASP A 63 -0.056 14.992 2.747 1.00 0.78 C ATOM 934 CG ASP A 63 -0.186 16.266 1.970 1.00 1.38 C ATOM 935 OD1 ASP A 63 -1.036 16.349 1.084 1.00 2.18 O ATOM 936 OD2 ASP A 63 0.594 17.205 2.234 1.00 1.57 O ATOM 0 H ASP A 63 -0.618 14.270 0.461 1.00 0.46 H new ATOM 0 HA ASP A 63 1.770 14.207 1.884 1.00 0.55 H new ATOM 0 HB2 ASP A 63 -1.053 14.614 2.976 1.00 0.78 H new ATOM 0 HB3 ASP A 63 0.430 15.206 3.699 1.00 0.78 H new ATOM 941 N VAL A 64 -0.499 12.021 2.850 1.00 0.42 N ATOM 942 CA VAL A 64 -0.765 10.850 3.662 1.00 0.43 C ATOM 943 C VAL A 64 -0.105 9.612 3.046 1.00 0.38 C ATOM 944 O VAL A 64 0.392 8.747 3.759 1.00 0.47 O ATOM 945 CB VAL A 64 -2.295 10.619 3.833 1.00 0.51 C ATOM 946 CG1 VAL A 64 -2.576 9.454 4.769 1.00 0.60 C ATOM 947 CG2 VAL A 64 -2.972 11.883 4.349 1.00 0.58 C ATOM 0 H VAL A 64 -1.286 12.309 2.269 1.00 0.42 H new ATOM 0 HA VAL A 64 -0.338 11.022 4.650 1.00 0.43 H new ATOM 0 HB VAL A 64 -2.705 10.373 2.854 1.00 0.51 H new ATOM 0 HG11 VAL A 64 -3.653 9.318 4.868 1.00 0.60 H new ATOM 0 HG12 VAL A 64 -2.131 8.545 4.363 1.00 0.60 H new ATOM 0 HG13 VAL A 64 -2.145 9.662 5.748 1.00 0.60 H new ATOM 0 HG21 VAL A 64 -4.041 11.703 4.462 1.00 0.58 H new ATOM 0 HG22 VAL A 64 -2.546 12.156 5.314 1.00 0.58 H new ATOM 0 HG23 VAL A 64 -2.814 12.696 3.640 1.00 0.58 H new ATOM 957 N ALA A 65 -0.069 9.565 1.721 1.00 0.31 N ATOM 958 CA ALA A 65 0.552 8.465 0.985 1.00 0.35 C ATOM 959 C ALA A 65 2.029 8.364 1.312 1.00 0.43 C ATOM 960 O ALA A 65 2.570 7.289 1.419 1.00 0.53 O ATOM 961 CB ALA A 65 0.357 8.644 -0.509 1.00 0.40 C ATOM 0 H ALA A 65 -0.469 10.288 1.123 1.00 0.31 H new ATOM 0 HA ALA A 65 0.067 7.538 1.291 1.00 0.35 H new ATOM 0 HB1 ALA A 65 0.826 7.815 -1.039 1.00 0.40 H new ATOM 0 HB2 ALA A 65 -0.709 8.664 -0.737 1.00 0.40 H new ATOM 0 HB3 ALA A 65 0.813 9.582 -0.826 1.00 0.40 H new ATOM 967 N GLY A 66 2.660 9.497 1.507 1.00 0.48 N ATOM 968 CA GLY A 66 4.055 9.497 1.872 1.00 0.61 C ATOM 969 C GLY A 66 4.241 9.554 3.376 1.00 0.63 C ATOM 970 O GLY A 66 5.347 9.779 3.865 1.00 0.88 O ATOM 0 H GLY A 66 2.235 10.420 1.420 1.00 0.48 H new ATOM 0 HA2 GLY A 66 4.534 8.600 1.480 1.00 0.61 H new ATOM 0 HA3 GLY A 66 4.552 10.351 1.411 1.00 0.61 H new ATOM 974 N ARG A 67 3.162 9.352 4.111 1.00 0.56 N ATOM 975 CA ARG A 67 3.194 9.435 5.561 1.00 0.63 C ATOM 976 C ARG A 67 2.843 8.080 6.195 1.00 0.51 C ATOM 977 O ARG A 67 3.152 7.841 7.359 1.00 0.69 O ATOM 978 CB ARG A 67 2.218 10.514 6.041 1.00 0.84 C ATOM 979 CG ARG A 67 2.358 10.902 7.501 1.00 1.49 C ATOM 980 CD ARG A 67 1.296 11.909 7.893 1.00 2.24 C ATOM 981 NE ARG A 67 1.487 12.414 9.251 1.00 2.85 N ATOM 982 CZ ARG A 67 0.569 12.377 10.224 1.00 3.81 C ATOM 983 NH1 ARG A 67 -0.613 11.800 10.018 1.00 4.32 N ATOM 984 NH2 ARG A 67 0.843 12.903 11.411 1.00 4.63 N ATOM 0 H ARG A 67 2.245 9.127 3.724 1.00 0.56 H new ATOM 0 HA ARG A 67 4.204 9.702 5.871 1.00 0.63 H new ATOM 0 HB2 ARG A 67 2.356 11.405 5.429 1.00 0.84 H new ATOM 0 HB3 ARG A 67 1.200 10.164 5.870 1.00 0.84 H new ATOM 0 HG2 ARG A 67 2.273 10.014 8.128 1.00 1.49 H new ATOM 0 HG3 ARG A 67 3.348 11.323 7.677 1.00 1.49 H new ATOM 0 HD2 ARG A 67 1.312 12.743 7.192 1.00 2.24 H new ATOM 0 HD3 ARG A 67 0.312 11.446 7.815 1.00 2.24 H new ATOM 0 HE ARG A 67 2.392 12.828 9.475 1.00 2.85 H new ATOM 0 HH11 ARG A 67 -0.825 11.381 9.112 1.00 4.32 H new ATOM 0 HH12 ARG A 67 -1.306 11.777 10.766 1.00 4.32 H new ATOM 0 HH21 ARG A 67 1.752 13.334 11.580 1.00 4.63 H new ATOM 0 HH22 ARG A 67 0.145 12.876 12.154 1.00 4.63 H new ATOM 998 N VAL A 68 2.182 7.211 5.433 1.00 0.39 N ATOM 999 CA VAL A 68 1.827 5.872 5.914 1.00 0.37 C ATOM 1000 C VAL A 68 3.081 5.074 6.296 1.00 0.38 C ATOM 1001 O VAL A 68 3.899 4.710 5.452 1.00 0.58 O ATOM 1002 CB VAL A 68 0.924 5.085 4.900 1.00 0.40 C ATOM 1003 CG1 VAL A 68 -0.468 5.669 4.898 1.00 0.50 C ATOM 1004 CG2 VAL A 68 1.476 5.116 3.480 1.00 0.42 C ATOM 0 H VAL A 68 1.880 7.408 4.479 1.00 0.39 H new ATOM 0 HA VAL A 68 1.227 6.006 6.814 1.00 0.37 H new ATOM 0 HB VAL A 68 0.906 4.046 5.228 1.00 0.40 H new ATOM 0 HG11 VAL A 68 -1.092 5.120 4.193 1.00 0.50 H new ATOM 0 HG12 VAL A 68 -0.896 5.592 5.897 1.00 0.50 H new ATOM 0 HG13 VAL A 68 -0.422 6.717 4.602 1.00 0.50 H new ATOM 0 HG21 VAL A 68 0.813 4.557 2.820 1.00 0.42 H new ATOM 0 HG22 VAL A 68 1.542 6.149 3.138 1.00 0.42 H new ATOM 0 HG23 VAL A 68 2.468 4.665 3.465 1.00 0.42 H new ATOM 1014 N ASP A 69 3.274 4.923 7.589 1.00 0.43 N ATOM 1015 CA ASP A 69 4.443 4.247 8.137 1.00 0.52 C ATOM 1016 C ASP A 69 4.376 2.742 7.908 1.00 0.35 C ATOM 1017 O ASP A 69 5.380 2.101 7.588 1.00 0.33 O ATOM 1018 CB ASP A 69 4.586 4.567 9.628 1.00 0.81 C ATOM 1019 CG ASP A 69 5.824 3.972 10.253 1.00 1.27 C ATOM 1020 OD1 ASP A 69 6.920 4.485 10.029 1.00 1.49 O ATOM 1021 OD2 ASP A 69 5.710 2.955 10.977 1.00 2.03 O ATOM 0 H ASP A 69 2.625 5.265 8.297 1.00 0.43 H new ATOM 0 HA ASP A 69 5.325 4.616 7.613 1.00 0.52 H new ATOM 0 HB2 ASP A 69 4.606 5.649 9.759 1.00 0.81 H new ATOM 0 HB3 ASP A 69 3.708 4.198 10.157 1.00 0.81 H new ATOM 1026 N THR A 70 3.204 2.186 8.043 1.00 0.32 N ATOM 1027 CA THR A 70 3.020 0.776 7.840 1.00 0.27 C ATOM 1028 C THR A 70 2.026 0.530 6.705 1.00 0.25 C ATOM 1029 O THR A 70 1.176 1.397 6.411 1.00 0.28 O ATOM 1030 CB THR A 70 2.490 0.110 9.126 1.00 0.35 C ATOM 1031 OG1 THR A 70 1.288 0.762 9.536 1.00 0.46 O ATOM 1032 CG2 THR A 70 3.510 0.184 10.240 1.00 0.41 C ATOM 0 H THR A 70 2.355 2.693 8.295 1.00 0.32 H new ATOM 0 HA THR A 70 3.986 0.342 7.580 1.00 0.27 H new ATOM 0 HB THR A 70 2.293 -0.941 8.913 1.00 0.35 H new ATOM 0 HG1 THR A 70 1.350 0.995 10.486 1.00 0.46 H new ATOM 0 HG21 THR A 70 3.108 -0.294 11.134 1.00 0.41 H new ATOM 0 HG22 THR A 70 4.422 -0.329 9.933 1.00 0.41 H new ATOM 0 HG23 THR A 70 3.737 1.228 10.457 1.00 0.41 H new ATOM 1040 N PRO A 71 2.103 -0.651 6.040 1.00 0.26 N ATOM 1041 CA PRO A 71 1.148 -1.040 4.988 1.00 0.27 C ATOM 1042 C PRO A 71 -0.252 -1.186 5.570 1.00 0.25 C ATOM 1043 O PRO A 71 -1.257 -1.082 4.865 1.00 0.27 O ATOM 1044 CB PRO A 71 1.666 -2.405 4.521 1.00 0.33 C ATOM 1045 CG PRO A 71 3.089 -2.438 4.946 1.00 0.37 C ATOM 1046 CD PRO A 71 3.144 -1.672 6.226 1.00 0.31 C ATOM 0 HA PRO A 71 1.080 -0.307 4.184 1.00 0.27 H new ATOM 0 HB2 PRO A 71 1.099 -3.219 4.973 1.00 0.33 H new ATOM 0 HB3 PRO A 71 1.573 -2.514 3.440 1.00 0.33 H new ATOM 0 HG2 PRO A 71 3.432 -3.463 5.088 1.00 0.37 H new ATOM 0 HG3 PRO A 71 3.734 -1.987 4.192 1.00 0.37 H new ATOM 0 HD2 PRO A 71 2.938 -2.308 7.087 1.00 0.31 H new ATOM 0 HD3 PRO A 71 4.125 -1.225 6.388 1.00 0.31 H new ATOM 1054 N ARG A 72 -0.280 -1.395 6.883 1.00 0.24 N ATOM 1055 CA ARG A 72 -1.489 -1.503 7.668 1.00 0.28 C ATOM 1056 C ARG A 72 -2.311 -0.238 7.481 1.00 0.27 C ATOM 1057 O ARG A 72 -3.495 -0.288 7.177 1.00 0.34 O ATOM 1058 CB ARG A 72 -1.093 -1.621 9.140 1.00 0.39 C ATOM 1059 CG ARG A 72 -2.246 -1.781 10.113 1.00 0.80 C ATOM 1060 CD ARG A 72 -1.758 -1.626 11.537 1.00 1.03 C ATOM 1061 NE ARG A 72 -1.306 -0.255 11.802 1.00 1.35 N ATOM 1062 CZ ARG A 72 -0.226 0.109 12.515 1.00 2.07 C ATOM 1063 NH1 ARG A 72 0.663 -0.794 12.893 1.00 2.71 N ATOM 1064 NH2 ARG A 72 -0.022 1.387 12.805 1.00 2.59 N ATOM 0 H ARG A 72 0.569 -1.496 7.440 1.00 0.24 H new ATOM 0 HA ARG A 72 -2.070 -2.372 7.357 1.00 0.28 H new ATOM 0 HB2 ARG A 72 -0.424 -2.475 9.252 1.00 0.39 H new ATOM 0 HB3 ARG A 72 -0.525 -0.733 9.418 1.00 0.39 H new ATOM 0 HG2 ARG A 72 -3.014 -1.037 9.902 1.00 0.80 H new ATOM 0 HG3 ARG A 72 -2.706 -2.761 9.984 1.00 0.80 H new ATOM 0 HD2 ARG A 72 -2.560 -1.886 12.228 1.00 1.03 H new ATOM 0 HD3 ARG A 72 -0.940 -2.322 11.721 1.00 1.03 H new ATOM 0 HE ARG A 72 -1.868 0.498 11.405 1.00 1.35 H new ATOM 0 HH11 ARG A 72 0.532 -1.774 12.644 1.00 2.71 H new ATOM 0 HH12 ARG A 72 1.480 -0.510 13.434 1.00 2.71 H new ATOM 0 HH21 ARG A 72 -0.685 2.094 12.487 1.00 2.59 H new ATOM 0 HH22 ARG A 72 0.798 1.663 13.346 1.00 2.59 H new ATOM 1078 N GLU A 73 -1.638 0.889 7.600 1.00 0.24 N ATOM 1079 CA GLU A 73 -2.268 2.186 7.504 1.00 0.28 C ATOM 1080 C GLU A 73 -2.706 2.505 6.075 1.00 0.25 C ATOM 1081 O GLU A 73 -3.717 3.174 5.866 1.00 0.26 O ATOM 1082 CB GLU A 73 -1.328 3.256 8.031 1.00 0.34 C ATOM 1083 CG GLU A 73 -0.914 3.052 9.469 1.00 0.46 C ATOM 1084 CD GLU A 73 -2.077 2.950 10.422 1.00 1.12 C ATOM 1085 OE1 GLU A 73 -2.543 3.983 10.932 1.00 1.36 O ATOM 1086 OE2 GLU A 73 -2.519 1.832 10.712 1.00 1.97 O ATOM 0 H GLU A 73 -0.633 0.928 7.767 1.00 0.24 H new ATOM 0 HA GLU A 73 -3.170 2.167 8.116 1.00 0.28 H new ATOM 0 HB2 GLU A 73 -0.435 3.281 7.406 1.00 0.34 H new ATOM 0 HB3 GLU A 73 -1.811 4.229 7.937 1.00 0.34 H new ATOM 0 HG2 GLU A 73 -0.315 2.144 9.541 1.00 0.46 H new ATOM 0 HG3 GLU A 73 -0.275 3.880 9.776 1.00 0.46 H new ATOM 1093 N LEU A 74 -1.950 2.016 5.092 1.00 0.24 N ATOM 1094 CA LEU A 74 -2.292 2.238 3.681 1.00 0.25 C ATOM 1095 C LEU A 74 -3.601 1.500 3.407 1.00 0.25 C ATOM 1096 O LEU A 74 -4.528 2.039 2.789 1.00 0.26 O ATOM 1097 CB LEU A 74 -1.167 1.690 2.764 1.00 0.28 C ATOM 1098 CG LEU A 74 -1.027 2.284 1.336 1.00 0.35 C ATOM 1099 CD1 LEU A 74 0.210 1.722 0.663 1.00 0.93 C ATOM 1100 CD2 LEU A 74 -2.245 1.997 0.464 1.00 0.88 C ATOM 0 H LEU A 74 -1.103 1.468 5.241 1.00 0.24 H new ATOM 0 HA LEU A 74 -2.401 3.303 3.476 1.00 0.25 H new ATOM 0 HB2 LEU A 74 -0.218 1.836 3.279 1.00 0.28 H new ATOM 0 HB3 LEU A 74 -1.314 0.615 2.664 1.00 0.28 H new ATOM 0 HG LEU A 74 -0.943 3.365 1.446 1.00 0.35 H new ATOM 0 HD11 LEU A 74 0.302 2.143 -0.338 1.00 0.93 H new ATOM 0 HD12 LEU A 74 1.092 1.981 1.248 1.00 0.93 H new ATOM 0 HD13 LEU A 74 0.126 0.637 0.595 1.00 0.93 H new ATOM 0 HD21 LEU A 74 -2.096 2.434 -0.524 1.00 0.88 H new ATOM 0 HD22 LEU A 74 -2.378 0.919 0.368 1.00 0.88 H new ATOM 0 HD23 LEU A 74 -3.132 2.433 0.924 1.00 0.88 H new ATOM 1112 N LEU A 75 -3.673 0.279 3.913 1.00 0.26 N ATOM 1113 CA LEU A 75 -4.848 -0.545 3.764 1.00 0.29 C ATOM 1114 C LEU A 75 -6.022 0.086 4.485 1.00 0.29 C ATOM 1115 O LEU A 75 -7.102 0.155 3.938 1.00 0.33 O ATOM 1116 CB LEU A 75 -4.586 -1.956 4.302 1.00 0.34 C ATOM 1117 CG LEU A 75 -5.737 -2.952 4.163 1.00 0.40 C ATOM 1118 CD1 LEU A 75 -6.151 -3.090 2.704 1.00 0.50 C ATOM 1119 CD2 LEU A 75 -5.338 -4.302 4.740 1.00 0.45 C ATOM 0 H LEU A 75 -2.917 -0.162 4.436 1.00 0.26 H new ATOM 0 HA LEU A 75 -5.088 -0.621 2.704 1.00 0.29 H new ATOM 0 HB2 LEU A 75 -3.716 -2.363 3.788 1.00 0.34 H new ATOM 0 HB3 LEU A 75 -4.325 -1.878 5.357 1.00 0.34 H new ATOM 0 HG LEU A 75 -6.593 -2.576 4.724 1.00 0.40 H new ATOM 0 HD11 LEU A 75 -6.972 -3.803 2.625 1.00 0.50 H new ATOM 0 HD12 LEU A 75 -6.474 -2.121 2.324 1.00 0.50 H new ATOM 0 HD13 LEU A 75 -5.304 -3.445 2.117 1.00 0.50 H new ATOM 0 HD21 LEU A 75 -6.167 -5.002 4.635 1.00 0.45 H new ATOM 0 HD22 LEU A 75 -4.469 -4.685 4.204 1.00 0.45 H new ATOM 0 HD23 LEU A 75 -5.091 -4.188 5.796 1.00 0.45 H new ATOM 1131 N ASP A 76 -5.766 0.606 5.680 1.00 0.28 N ATOM 1132 CA ASP A 76 -6.789 1.237 6.533 1.00 0.32 C ATOM 1133 C ASP A 76 -7.453 2.386 5.809 1.00 0.29 C ATOM 1134 O ASP A 76 -8.691 2.537 5.833 1.00 0.33 O ATOM 1135 CB ASP A 76 -6.165 1.731 7.841 1.00 0.37 C ATOM 1136 CG ASP A 76 -7.134 2.512 8.706 1.00 0.47 C ATOM 1137 OD1 ASP A 76 -8.041 1.898 9.311 1.00 0.60 O ATOM 1138 OD2 ASP A 76 -7.007 3.752 8.806 1.00 0.54 O ATOM 0 H ASP A 76 -4.835 0.606 6.096 1.00 0.28 H new ATOM 0 HA ASP A 76 -7.546 0.488 6.766 1.00 0.32 H new ATOM 0 HB2 ASP A 76 -5.793 0.875 8.405 1.00 0.37 H new ATOM 0 HB3 ASP A 76 -5.305 2.360 7.611 1.00 0.37 H new ATOM 1143 N LEU A 77 -6.630 3.170 5.146 1.00 0.24 N ATOM 1144 CA LEU A 77 -7.078 4.278 4.332 1.00 0.24 C ATOM 1145 C LEU A 77 -8.033 3.800 3.254 1.00 0.24 C ATOM 1146 O LEU A 77 -9.162 4.288 3.135 1.00 0.28 O ATOM 1147 CB LEU A 77 -5.889 4.939 3.657 1.00 0.27 C ATOM 1148 CG LEU A 77 -4.915 5.699 4.537 1.00 0.33 C ATOM 1149 CD1 LEU A 77 -3.783 6.232 3.691 1.00 0.43 C ATOM 1150 CD2 LEU A 77 -5.625 6.836 5.249 1.00 0.44 C ATOM 0 H LEU A 77 -5.617 3.053 5.158 1.00 0.24 H new ATOM 0 HA LEU A 77 -7.588 4.988 4.983 1.00 0.24 H new ATOM 0 HB2 LEU A 77 -5.331 4.167 3.128 1.00 0.27 H new ATOM 0 HB3 LEU A 77 -6.271 5.629 2.904 1.00 0.27 H new ATOM 0 HG LEU A 77 -4.510 5.024 5.291 1.00 0.33 H new ATOM 0 HD11 LEU A 77 -3.083 6.778 4.323 1.00 0.43 H new ATOM 0 HD12 LEU A 77 -3.266 5.402 3.210 1.00 0.43 H new ATOM 0 HD13 LEU A 77 -4.182 6.901 2.929 1.00 0.43 H new ATOM 0 HD21 LEU A 77 -4.914 7.373 5.877 1.00 0.44 H new ATOM 0 HD22 LEU A 77 -6.047 7.520 4.512 1.00 0.44 H new ATOM 0 HD23 LEU A 77 -6.425 6.433 5.870 1.00 0.44 H new ATOM 1162 N ILE A 78 -7.599 2.806 2.502 1.00 0.23 N ATOM 1163 CA ILE A 78 -8.381 2.318 1.402 1.00 0.25 C ATOM 1164 C ILE A 78 -9.613 1.577 1.898 1.00 0.29 C ATOM 1165 O ILE A 78 -10.662 1.662 1.294 1.00 0.32 O ATOM 1166 CB ILE A 78 -7.565 1.442 0.414 1.00 0.27 C ATOM 1167 CG1 ILE A 78 -6.392 2.237 -0.163 1.00 0.28 C ATOM 1168 CG2 ILE A 78 -8.451 0.955 -0.711 1.00 0.41 C ATOM 1169 CD1 ILE A 78 -5.675 1.523 -1.288 1.00 0.32 C ATOM 0 H ILE A 78 -6.709 2.327 2.639 1.00 0.23 H new ATOM 0 HA ILE A 78 -8.702 3.195 0.840 1.00 0.25 H new ATOM 0 HB ILE A 78 -7.176 0.583 0.960 1.00 0.27 H new ATOM 0 HG12 ILE A 78 -6.758 3.197 -0.527 1.00 0.28 H new ATOM 0 HG13 ILE A 78 -5.680 2.449 0.634 1.00 0.28 H new ATOM 0 HG21 ILE A 78 -7.865 0.342 -1.396 1.00 0.41 H new ATOM 0 HG22 ILE A 78 -9.267 0.361 -0.300 1.00 0.41 H new ATOM 0 HG23 ILE A 78 -8.860 1.811 -1.249 1.00 0.41 H new ATOM 0 HD11 ILE A 78 -4.855 2.144 -1.649 1.00 0.32 H new ATOM 0 HD12 ILE A 78 -5.279 0.575 -0.923 1.00 0.32 H new ATOM 0 HD13 ILE A 78 -6.374 1.335 -2.103 1.00 0.32 H new ATOM 1181 N ASN A 79 -9.483 0.893 3.020 1.00 0.33 N ATOM 1182 CA ASN A 79 -10.603 0.195 3.650 1.00 0.41 C ATOM 1183 C ASN A 79 -11.727 1.151 3.906 1.00 0.41 C ATOM 1184 O ASN A 79 -12.844 0.917 3.478 1.00 0.53 O ATOM 1185 CB ASN A 79 -10.205 -0.474 4.975 1.00 0.53 C ATOM 1186 CG ASN A 79 -9.351 -1.734 4.860 1.00 0.71 C ATOM 1187 OD1 ASN A 79 -8.525 -1.999 5.724 1.00 1.20 O ATOM 1188 ND2 ASN A 79 -9.560 -2.536 3.847 1.00 0.71 N ATOM 0 H ASN A 79 -8.601 0.802 3.525 1.00 0.33 H new ATOM 0 HA ASN A 79 -10.918 -0.586 2.958 1.00 0.41 H new ATOM 0 HB2 ASN A 79 -9.663 0.254 5.578 1.00 0.53 H new ATOM 0 HB3 ASN A 79 -11.115 -0.725 5.520 1.00 0.53 H new ATOM 0 HD21 ASN A 79 -9.029 -3.403 3.765 1.00 0.71 H new ATOM 0 HD22 ASN A 79 -10.254 -2.294 3.139 1.00 0.71 H new ATOM 1195 N GLY A 80 -11.404 2.256 4.545 1.00 0.39 N ATOM 1196 CA GLY A 80 -12.396 3.254 4.844 1.00 0.45 C ATOM 1197 C GLY A 80 -12.960 3.893 3.588 1.00 0.43 C ATOM 1198 O GLY A 80 -14.163 4.159 3.504 1.00 0.55 O ATOM 0 H GLY A 80 -10.462 2.481 4.865 1.00 0.39 H new ATOM 0 HA2 GLY A 80 -13.206 2.800 5.414 1.00 0.45 H new ATOM 0 HA3 GLY A 80 -11.955 4.025 5.476 1.00 0.45 H new ATOM 1202 N ALA A 81 -12.109 4.109 2.605 1.00 0.34 N ATOM 1203 CA ALA A 81 -12.514 4.758 1.371 1.00 0.36 C ATOM 1204 C ALA A 81 -13.403 3.839 0.541 1.00 0.34 C ATOM 1205 O ALA A 81 -14.440 4.257 0.041 1.00 0.42 O ATOM 1206 CB ALA A 81 -11.294 5.209 0.582 1.00 0.38 C ATOM 0 H ALA A 81 -11.125 3.843 2.636 1.00 0.34 H new ATOM 0 HA ALA A 81 -13.099 5.643 1.621 1.00 0.36 H new ATOM 0 HB1 ALA A 81 -11.616 5.693 -0.340 1.00 0.38 H new ATOM 0 HB2 ALA A 81 -10.715 5.913 1.179 1.00 0.38 H new ATOM 0 HB3 ALA A 81 -10.676 4.344 0.341 1.00 0.38 H new ATOM 1212 N LEU A 82 -13.011 2.583 0.436 1.00 0.29 N ATOM 1213 CA LEU A 82 -13.769 1.576 -0.294 1.00 0.31 C ATOM 1214 C LEU A 82 -15.075 1.240 0.424 1.00 0.40 C ATOM 1215 O LEU A 82 -16.083 0.914 -0.214 1.00 0.53 O ATOM 1216 CB LEU A 82 -12.934 0.301 -0.533 1.00 0.33 C ATOM 1217 CG LEU A 82 -11.850 0.354 -1.637 1.00 0.36 C ATOM 1218 CD1 LEU A 82 -11.097 -0.957 -1.689 1.00 0.47 C ATOM 1219 CD2 LEU A 82 -12.494 0.628 -2.993 1.00 0.41 C ATOM 0 H LEU A 82 -12.152 2.227 0.857 1.00 0.29 H new ATOM 0 HA LEU A 82 -14.016 1.999 -1.268 1.00 0.31 H new ATOM 0 HB2 LEU A 82 -12.446 0.038 0.405 1.00 0.33 H new ATOM 0 HB3 LEU A 82 -13.621 -0.511 -0.774 1.00 0.33 H new ATOM 0 HG LEU A 82 -11.153 1.159 -1.403 1.00 0.36 H new ATOM 0 HD11 LEU A 82 -10.337 -0.909 -2.469 1.00 0.47 H new ATOM 0 HD12 LEU A 82 -10.619 -1.140 -0.727 1.00 0.47 H new ATOM 0 HD13 LEU A 82 -11.792 -1.767 -1.909 1.00 0.47 H new ATOM 0 HD21 LEU A 82 -11.722 0.663 -3.762 1.00 0.41 H new ATOM 0 HD22 LEU A 82 -13.203 -0.167 -3.226 1.00 0.41 H new ATOM 0 HD23 LEU A 82 -13.018 1.583 -2.961 1.00 0.41 H new ATOM 1231 N ALA A 83 -15.068 1.353 1.747 1.00 0.44 N ATOM 1232 CA ALA A 83 -16.262 1.111 2.560 1.00 0.56 C ATOM 1233 C ALA A 83 -17.364 2.098 2.211 1.00 0.67 C ATOM 1234 O ALA A 83 -18.542 1.769 2.268 1.00 0.80 O ATOM 1235 CB ALA A 83 -15.935 1.195 4.043 1.00 0.67 C ATOM 0 H ALA A 83 -14.243 1.613 2.287 1.00 0.44 H new ATOM 0 HA ALA A 83 -16.615 0.104 2.340 1.00 0.56 H new ATOM 0 HB1 ALA A 83 -16.838 1.012 4.626 1.00 0.67 H new ATOM 0 HB2 ALA A 83 -15.184 0.446 4.293 1.00 0.67 H new ATOM 0 HB3 ALA A 83 -15.549 2.188 4.275 1.00 0.67 H new ATOM 1241 N GLU A 84 -16.981 3.305 1.830 1.00 0.78 N ATOM 1242 CA GLU A 84 -17.958 4.311 1.455 1.00 1.04 C ATOM 1243 C GLU A 84 -18.024 4.461 -0.063 1.00 1.08 C ATOM 1244 O GLU A 84 -18.800 5.265 -0.582 1.00 1.41 O ATOM 1245 CB GLU A 84 -17.636 5.665 2.089 1.00 1.29 C ATOM 1246 CG GLU A 84 -17.478 5.638 3.597 1.00 1.69 C ATOM 1247 CD GLU A 84 -17.314 7.017 4.184 1.00 2.22 C ATOM 1248 OE1 GLU A 84 -16.273 7.661 3.928 1.00 3.00 O ATOM 1249 OE2 GLU A 84 -18.232 7.499 4.894 1.00 2.44 O ATOM 0 H GLU A 84 -16.009 3.610 1.773 1.00 0.78 H new ATOM 0 HA GLU A 84 -18.927 3.976 1.825 1.00 1.04 H new ATOM 0 HB2 GLU A 84 -16.716 6.048 1.648 1.00 1.29 H new ATOM 0 HB3 GLU A 84 -18.428 6.368 1.833 1.00 1.29 H new ATOM 0 HG2 GLU A 84 -18.350 5.158 4.042 1.00 1.69 H new ATOM 0 HG3 GLU A 84 -16.612 5.030 3.858 1.00 1.69 H new ATOM 1256 N ALA A 85 -17.231 3.682 -0.769 1.00 1.08 N ATOM 1257 CA ALA A 85 -17.172 3.769 -2.215 1.00 1.26 C ATOM 1258 C ALA A 85 -18.408 3.163 -2.829 1.00 1.86 C ATOM 1259 O ALA A 85 -18.754 2.009 -2.559 1.00 2.41 O ATOM 1260 CB ALA A 85 -15.919 3.102 -2.765 1.00 1.50 C ATOM 0 H ALA A 85 -16.615 2.978 -0.363 1.00 1.08 H new ATOM 0 HA ALA A 85 -17.128 4.825 -2.483 1.00 1.26 H new ATOM 0 HB1 ALA A 85 -15.909 3.187 -3.852 1.00 1.50 H new ATOM 0 HB2 ALA A 85 -15.036 3.592 -2.355 1.00 1.50 H new ATOM 0 HB3 ALA A 85 -15.914 2.049 -2.483 1.00 1.50 H new ATOM 1266 N ALA A 86 -19.076 3.940 -3.613 1.00 2.51 N ATOM 1267 CA ALA A 86 -20.265 3.506 -4.269 1.00 3.40 C ATOM 1268 C ALA A 86 -19.922 3.137 -5.692 1.00 3.97 C ATOM 1269 O ALA A 86 -19.705 1.940 -5.973 1.00 4.31 O ATOM 1270 CB ALA A 86 -21.326 4.597 -4.218 1.00 4.16 C ATOM 1271 OXT ALA A 86 -19.802 4.050 -6.542 1.00 4.46 O ATOM 0 H ALA A 86 -18.811 4.903 -3.819 1.00 2.51 H new ATOM 0 HA ALA A 86 -20.675 2.632 -3.763 1.00 3.40 H new ATOM 0 HB1 ALA A 86 -22.228 4.251 -4.723 1.00 4.16 H new ATOM 0 HB2 ALA A 86 -21.558 4.830 -3.179 1.00 4.16 H new ATOM 0 HB3 ALA A 86 -20.952 5.492 -4.716 1.00 4.16 H new TER 1277 ALA A 86 HETATM 1278 P24 SXM A 87 9.086 10.186 0.112 1.00 1.21 P HETATM 1279 O26 SXM A 87 10.247 9.268 0.151 1.00 1.74 O HETATM 1280 O23 SXM A 87 8.978 11.239 1.136 1.00 1.80 O HETATM 1281 O27 SXM A 87 9.092 10.881 -1.330 1.00 1.38 O HETATM 1282 C28 SXM A 87 8.042 11.888 -1.689 1.00 1.45 C HETATM 1283 C29 SXM A 87 8.257 12.381 -3.131 1.00 1.80 C HETATM 1284 C30 SXM A 87 8.117 11.160 -4.037 1.00 2.11 C HETATM 1285 C31 SXM A 87 7.200 13.427 -3.487 1.00 2.36 C HETATM 1286 C32 SXM A 87 9.696 13.041 -3.215 1.00 2.39 C HETATM 1287 O33 SXM A 87 9.792 14.166 -2.325 1.00 2.90 O HETATM 1288 C34 SXM A 87 10.145 13.499 -4.618 1.00 3.07 C HETATM 1289 O35 SXM A 87 9.758 12.980 -5.673 1.00 3.59 O HETATM 1290 N36 SXM A 87 11.006 14.479 -4.582 1.00 3.60 N HETATM 1291 C37 SXM A 87 11.638 15.107 -5.734 1.00 4.62 C HETATM 1292 C38 SXM A 87 13.122 15.294 -5.471 1.00 5.30 C HETATM 1293 C39 SXM A 87 13.920 15.837 -6.645 1.00 5.85 C HETATM 1294 O40 SXM A 87 13.384 16.258 -7.683 1.00 6.03 O HETATM 1295 N41 SXM A 87 15.225 15.816 -6.460 1.00 6.44 N HETATM 1296 C42 SXM A 87 16.191 16.282 -7.431 1.00 7.23 C HETATM 1297 C43 SXM A 87 17.611 15.892 -7.066 1.00 7.98 C HETATM 1298 S1 SXM A 87 18.694 16.556 -8.235 1.00 8.65 S HETATM 1299 C1 SXM A 87 18.483 18.259 -7.865 1.00 9.38 C HETATM 1300 O1 SXM A 87 18.065 18.701 -6.754 1.00 9.42 O HETATM 1301 C2 SXM A 87 18.800 19.208 -9.022 1.00 10.27 C HETATM 1302 C3 SXM A 87 20.214 19.142 -9.603 1.00 10.74 C HETATM 1303 O3A SXM A 87 20.498 19.867 -10.586 1.00 10.77 O HETATM 1304 O3B SXM A 87 21.077 18.375 -9.100 1.00 11.31 O HETATM 0 HO3B SXM A 87 20.641 17.560 -8.776 1.00 11.31 H new HETATM 0 HO33 SXM A 87 10.600 14.082 -1.778 1.00 2.90 H new HETATM 0 HN41 SXM A 87 15.576 15.448 -5.576 1.00 6.44 H new HETATM 0 HN36 SXM A 87 11.260 14.838 -3.662 1.00 3.60 H new HETATM 0 H43A SXM A 87 17.859 16.261 -6.071 1.00 7.98 H new HETATM 0 H42A SXM A 87 15.945 15.872 -8.410 1.00 7.23 H new HETATM 0 H38A SXM A 87 13.243 15.971 -4.625 1.00 5.30 H new HETATM 0 H37A SXM A 87 11.492 14.491 -6.621 1.00 4.62 H new HETATM 0 H31B SXM A 87 6.207 12.984 -3.403 1.00 2.36 H new HETATM 0 H31A SXM A 87 7.279 14.272 -2.803 1.00 2.36 H new HETATM 0 H30B SXM A 87 8.867 10.417 -3.765 1.00 2.11 H new HETATM 0 H30A SXM A 87 7.122 10.731 -3.918 1.00 2.11 H new HETATM 0 H28A SXM A 87 7.052 11.443 -1.592 1.00 1.45 H new HETATM 0 H43 SXM A 87 17.708 14.807 -7.037 1.00 7.98 H new HETATM 0 H42 SXM A 87 16.125 17.367 -7.514 1.00 7.23 H new HETATM 0 H38 SXM A 87 13.547 14.335 -5.175 1.00 5.30 H new HETATM 0 H37 SXM A 87 11.171 16.071 -5.935 1.00 4.62 H new HETATM 0 H32 SXM A 87 10.367 12.232 -2.925 1.00 2.39 H new HETATM 0 H31 SXM A 87 7.359 13.771 -4.509 1.00 2.36 H new HETATM 0 H30 SXM A 87 8.262 11.459 -5.075 1.00 2.11 H new HETATM 0 H2A SXM A 87 18.093 19.010 -9.827 1.00 10.27 H new HETATM 0 H28 SXM A 87 8.083 12.730 -0.998 1.00 1.45 H new HETATM 0 H2 SXM A 87 18.620 20.228 -8.683 1.00 10.27 H new