USER MOD reduce.3.24.130724 H: found=0, std=0, add=608, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 608 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 17 SER OG : rot 167:sc= 0.93 USER MOD Set 1.2: A 48 THR OG1 : rot 180:sc= 0.934 USER MOD Single : A 3 THR OG1 : rot 22:sc= 0.221 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0.0626 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0.00436 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 40 TYR OH : rot -176:sc= 0.752 USER MOD Single : A 42 SER OG : rot 180:sc= 0.0145 USER MOD Single : A 46 MET CE :methyl -141:sc= -4.44! (180deg=-5.85!) USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD Single : A 56 TYR OH : rot -153:sc= 1.95 USER MOD Single : A 59 SER OG : rot 180:sc= 0 USER MOD Single : A 70 THR OG1 : rot 180:sc= 0.0056 USER MOD Single : A 79 ASN : amide:sc= 0.564 K(o=0.56,f=-11!) USER MOD ----------------------------------------------------------------- ATOM 30 N THR A 3 11.870 -8.162 1.474 1.00 1.52 N ATOM 31 CA THR A 3 10.870 -8.893 0.756 1.00 1.28 C ATOM 32 C THR A 3 10.038 -7.954 -0.114 1.00 1.04 C ATOM 33 O THR A 3 9.284 -7.129 0.409 1.00 1.23 O ATOM 34 CB THR A 3 9.962 -9.569 1.763 1.00 1.66 C ATOM 35 OG1 THR A 3 10.762 -10.352 2.678 1.00 2.10 O ATOM 36 CG2 THR A 3 8.924 -10.454 1.082 1.00 2.36 C ATOM 0 HA THR A 3 11.352 -9.628 0.111 1.00 1.28 H new ATOM 0 HB THR A 3 9.422 -8.796 2.310 1.00 1.66 H new ATOM 0 HG1 THR A 3 11.681 -10.010 2.684 1.00 2.10 H new ATOM 0 HG21 THR A 3 8.292 -10.921 1.837 1.00 2.36 H new ATOM 0 HG22 THR A 3 8.308 -9.847 0.418 1.00 2.36 H new ATOM 0 HG23 THR A 3 9.429 -11.227 0.503 1.00 2.36 H new ATOM 44 N LEU A 4 10.248 -8.027 -1.426 1.00 0.77 N ATOM 45 CA LEU A 4 9.462 -7.257 -2.365 1.00 0.59 C ATOM 46 C LEU A 4 8.022 -7.712 -2.252 1.00 0.58 C ATOM 47 O LEU A 4 7.750 -8.928 -2.164 1.00 0.79 O ATOM 48 CB LEU A 4 9.970 -7.444 -3.803 1.00 0.63 C ATOM 49 CG LEU A 4 11.424 -7.037 -4.071 1.00 0.70 C ATOM 50 CD1 LEU A 4 11.802 -7.349 -5.507 1.00 0.86 C ATOM 51 CD2 LEU A 4 11.632 -5.555 -3.782 1.00 0.64 C ATOM 0 H LEU A 4 10.961 -8.616 -1.857 1.00 0.77 H new ATOM 0 HA LEU A 4 9.547 -6.196 -2.129 1.00 0.59 H new ATOM 0 HB2 LEU A 4 9.854 -8.494 -4.072 1.00 0.63 H new ATOM 0 HB3 LEU A 4 9.326 -6.871 -4.470 1.00 0.63 H new ATOM 0 HG LEU A 4 12.068 -7.611 -3.405 1.00 0.70 H new ATOM 0 HD11 LEU A 4 12.837 -7.055 -5.683 1.00 0.86 H new ATOM 0 HD12 LEU A 4 11.693 -8.418 -5.688 1.00 0.86 H new ATOM 0 HD13 LEU A 4 11.148 -6.798 -6.183 1.00 0.86 H new ATOM 0 HD21 LEU A 4 12.670 -5.288 -3.979 1.00 0.64 H new ATOM 0 HD22 LEU A 4 10.978 -4.964 -4.423 1.00 0.64 H new ATOM 0 HD23 LEU A 4 11.397 -5.352 -2.737 1.00 0.64 H new ATOM 63 N LEU A 5 7.136 -6.778 -2.245 1.00 0.53 N ATOM 64 CA LEU A 5 5.746 -7.033 -2.024 1.00 0.58 C ATOM 65 C LEU A 5 5.144 -7.733 -3.217 1.00 0.47 C ATOM 66 O LEU A 5 5.223 -7.243 -4.353 1.00 0.54 O ATOM 67 CB LEU A 5 5.026 -5.720 -1.809 1.00 0.85 C ATOM 68 CG LEU A 5 5.535 -4.841 -0.684 1.00 0.59 C ATOM 69 CD1 LEU A 5 4.862 -3.490 -0.765 1.00 0.85 C ATOM 70 CD2 LEU A 5 5.255 -5.490 0.654 1.00 1.27 C ATOM 0 H LEU A 5 7.357 -5.794 -2.395 1.00 0.53 H new ATOM 0 HA LEU A 5 5.640 -7.670 -1.146 1.00 0.58 H new ATOM 0 HB2 LEU A 5 5.076 -5.149 -2.736 1.00 0.85 H new ATOM 0 HB3 LEU A 5 3.974 -5.935 -1.623 1.00 0.85 H new ATOM 0 HG LEU A 5 6.613 -4.713 -0.783 1.00 0.59 H new ATOM 0 HD11 LEU A 5 5.225 -2.854 0.042 1.00 0.85 H new ATOM 0 HD12 LEU A 5 5.092 -3.026 -1.724 1.00 0.85 H new ATOM 0 HD13 LEU A 5 3.783 -3.615 -0.672 1.00 0.85 H new ATOM 0 HD21 LEU A 5 5.625 -4.849 1.454 1.00 1.27 H new ATOM 0 HD22 LEU A 5 4.181 -5.633 0.771 1.00 1.27 H new ATOM 0 HD23 LEU A 5 5.757 -6.456 0.702 1.00 1.27 H new ATOM 82 N THR A 6 4.573 -8.862 -2.975 1.00 0.43 N ATOM 83 CA THR A 6 3.894 -9.588 -3.987 1.00 0.48 C ATOM 84 C THR A 6 2.409 -9.304 -3.884 1.00 0.49 C ATOM 85 O THR A 6 1.998 -8.509 -3.037 1.00 0.52 O ATOM 86 CB THR A 6 4.164 -11.075 -3.833 1.00 0.58 C ATOM 87 OG1 THR A 6 3.956 -11.438 -2.451 1.00 0.64 O ATOM 88 CG2 THR A 6 5.586 -11.411 -4.254 1.00 0.76 C ATOM 0 H THR A 6 4.565 -9.310 -2.059 1.00 0.43 H new ATOM 0 HA THR A 6 4.254 -9.277 -4.968 1.00 0.48 H new ATOM 0 HB THR A 6 3.484 -11.636 -4.474 1.00 0.58 H new ATOM 0 HG1 THR A 6 4.125 -12.396 -2.336 1.00 0.64 H new ATOM 0 HG21 THR A 6 5.757 -12.481 -4.135 1.00 0.76 H new ATOM 0 HG22 THR A 6 5.732 -11.134 -5.298 1.00 0.76 H new ATOM 0 HG23 THR A 6 6.290 -10.860 -3.631 1.00 0.76 H new ATOM 96 N THR A 7 1.591 -9.970 -4.671 1.00 0.56 N ATOM 97 CA THR A 7 0.173 -9.753 -4.588 1.00 0.62 C ATOM 98 C THR A 7 -0.422 -10.394 -3.337 1.00 0.64 C ATOM 99 O THR A 7 -1.524 -10.055 -2.907 1.00 0.73 O ATOM 100 CB THR A 7 -0.553 -10.192 -5.866 1.00 0.74 C ATOM 101 OG1 THR A 7 -0.126 -11.513 -6.234 1.00 1.34 O ATOM 102 CG2 THR A 7 -0.253 -9.228 -6.993 1.00 1.19 C ATOM 0 H THR A 7 1.884 -10.657 -5.366 1.00 0.56 H new ATOM 0 HA THR A 7 0.018 -8.678 -4.499 1.00 0.62 H new ATOM 0 HB THR A 7 -1.627 -10.196 -5.680 1.00 0.74 H new ATOM 0 HG1 THR A 7 -0.592 -11.792 -7.050 1.00 1.34 H new ATOM 0 HG21 THR A 7 -0.774 -9.550 -7.895 1.00 1.19 H new ATOM 0 HG22 THR A 7 -0.590 -8.229 -6.716 1.00 1.19 H new ATOM 0 HG23 THR A 7 0.821 -9.210 -7.180 1.00 1.19 H new ATOM 110 N ASP A 8 0.331 -11.299 -2.738 1.00 0.65 N ATOM 111 CA ASP A 8 -0.060 -11.900 -1.476 1.00 0.71 C ATOM 112 C ASP A 8 0.326 -10.987 -0.356 1.00 0.65 C ATOM 113 O ASP A 8 -0.486 -10.669 0.502 1.00 0.69 O ATOM 114 CB ASP A 8 0.586 -13.275 -1.240 1.00 0.86 C ATOM 115 CG ASP A 8 0.044 -14.371 -2.114 1.00 1.61 C ATOM 116 OD1 ASP A 8 -1.072 -14.864 -1.853 1.00 1.74 O ATOM 117 OD2 ASP A 8 0.699 -14.727 -3.110 1.00 2.44 O ATOM 0 H ASP A 8 1.220 -11.635 -3.107 1.00 0.65 H new ATOM 0 HA ASP A 8 -1.139 -12.048 -1.513 1.00 0.71 H new ATOM 0 HB2 ASP A 8 1.660 -13.192 -1.405 1.00 0.86 H new ATOM 0 HB3 ASP A 8 0.445 -13.555 -0.196 1.00 0.86 H new ATOM 122 N ASP A 9 1.563 -10.517 -0.387 1.00 0.60 N ATOM 123 CA ASP A 9 2.073 -9.705 0.709 1.00 0.61 C ATOM 124 C ASP A 9 1.432 -8.317 0.724 1.00 0.56 C ATOM 125 O ASP A 9 1.062 -7.811 1.780 1.00 0.62 O ATOM 126 CB ASP A 9 3.593 -9.600 0.679 1.00 0.64 C ATOM 127 CG ASP A 9 4.135 -9.234 2.036 1.00 1.13 C ATOM 128 OD1 ASP A 9 4.244 -10.091 2.900 1.00 1.32 O ATOM 129 OD2 ASP A 9 4.479 -8.040 2.246 1.00 2.06 O ATOM 0 H ASP A 9 2.225 -10.680 -1.146 1.00 0.60 H new ATOM 0 HA ASP A 9 1.797 -10.213 1.633 1.00 0.61 H new ATOM 0 HB2 ASP A 9 4.021 -10.549 0.357 1.00 0.64 H new ATOM 0 HB3 ASP A 9 3.895 -8.850 -0.052 1.00 0.64 H new ATOM 134 N LEU A 10 1.241 -7.729 -0.466 1.00 0.52 N ATOM 135 CA LEU A 10 0.590 -6.415 -0.588 1.00 0.51 C ATOM 136 C LEU A 10 -0.842 -6.504 -0.074 1.00 0.52 C ATOM 137 O LEU A 10 -1.338 -5.588 0.563 1.00 0.58 O ATOM 138 CB LEU A 10 0.575 -5.933 -2.048 1.00 0.50 C ATOM 139 CG LEU A 10 -0.043 -4.549 -2.292 1.00 0.51 C ATOM 140 CD1 LEU A 10 0.804 -3.452 -1.665 1.00 0.60 C ATOM 141 CD2 LEU A 10 -0.257 -4.300 -3.774 1.00 0.56 C ATOM 0 H LEU A 10 1.527 -8.140 -1.355 1.00 0.52 H new ATOM 0 HA LEU A 10 1.159 -5.699 0.006 1.00 0.51 H new ATOM 0 HB2 LEU A 10 1.601 -5.921 -2.417 1.00 0.50 H new ATOM 0 HB3 LEU A 10 0.030 -6.663 -2.646 1.00 0.50 H new ATOM 0 HG LEU A 10 -1.020 -4.530 -1.808 1.00 0.51 H new ATOM 0 HD11 LEU A 10 0.342 -2.483 -1.854 1.00 0.60 H new ATOM 0 HD12 LEU A 10 0.875 -3.617 -0.590 1.00 0.60 H new ATOM 0 HD13 LEU A 10 1.803 -3.469 -2.101 1.00 0.60 H new ATOM 0 HD21 LEU A 10 -0.696 -3.313 -3.917 1.00 0.56 H new ATOM 0 HD22 LEU A 10 0.700 -4.351 -4.293 1.00 0.56 H new ATOM 0 HD23 LEU A 10 -0.929 -5.058 -4.177 1.00 0.56 H new ATOM 153 N ARG A 11 -1.476 -7.639 -0.341 1.00 0.51 N ATOM 154 CA ARG A 11 -2.831 -7.912 0.115 1.00 0.54 C ATOM 155 C ARG A 11 -2.883 -7.801 1.637 1.00 0.53 C ATOM 156 O ARG A 11 -3.755 -7.141 2.200 1.00 0.57 O ATOM 157 CB ARG A 11 -3.227 -9.324 -0.321 1.00 0.60 C ATOM 158 CG ARG A 11 -4.592 -9.761 0.125 1.00 0.82 C ATOM 159 CD ARG A 11 -4.864 -11.200 -0.260 1.00 0.98 C ATOM 160 NE ARG A 11 -6.179 -11.588 0.178 1.00 1.50 N ATOM 161 CZ ARG A 11 -6.705 -12.805 0.177 1.00 2.13 C ATOM 162 NH1 ARG A 11 -6.020 -13.856 -0.282 1.00 2.32 N ATOM 163 NH2 ARG A 11 -7.948 -12.958 0.625 1.00 3.08 N ATOM 0 H ARG A 11 -1.062 -8.398 -0.882 1.00 0.51 H new ATOM 0 HA ARG A 11 -3.525 -7.192 -0.318 1.00 0.54 H new ATOM 0 HB2 ARG A 11 -3.180 -9.380 -1.409 1.00 0.60 H new ATOM 0 HB3 ARG A 11 -2.491 -10.028 0.066 1.00 0.60 H new ATOM 0 HG2 ARG A 11 -4.676 -9.650 1.206 1.00 0.82 H new ATOM 0 HG3 ARG A 11 -5.347 -9.114 -0.322 1.00 0.82 H new ATOM 0 HD2 ARG A 11 -4.783 -11.317 -1.341 1.00 0.98 H new ATOM 0 HD3 ARG A 11 -4.115 -11.853 0.189 1.00 0.98 H new ATOM 0 HE ARG A 11 -6.776 -10.839 0.530 1.00 1.50 H new ATOM 0 HH11 ARG A 11 -5.073 -13.731 -0.641 1.00 2.32 H new ATOM 0 HH12 ARG A 11 -6.444 -14.784 -0.274 1.00 2.32 H new ATOM 0 HH21 ARG A 11 -8.473 -12.150 0.959 1.00 3.08 H new ATOM 0 HH22 ARG A 11 -8.376 -13.884 0.635 1.00 3.08 H new ATOM 177 N ARG A 12 -1.899 -8.413 2.271 1.00 0.54 N ATOM 178 CA ARG A 12 -1.764 -8.418 3.716 1.00 0.59 C ATOM 179 C ARG A 12 -1.563 -6.991 4.233 1.00 0.61 C ATOM 180 O ARG A 12 -2.170 -6.596 5.229 1.00 0.66 O ATOM 181 CB ARG A 12 -0.574 -9.297 4.121 1.00 0.72 C ATOM 182 CG ARG A 12 -0.679 -10.739 3.645 1.00 0.94 C ATOM 183 CD ARG A 12 0.594 -11.519 3.930 1.00 1.09 C ATOM 184 NE ARG A 12 0.884 -11.603 5.365 1.00 1.71 N ATOM 185 CZ ARG A 12 2.092 -11.793 5.895 1.00 2.06 C ATOM 186 NH1 ARG A 12 3.158 -11.868 5.117 1.00 1.90 N ATOM 187 NH2 ARG A 12 2.246 -11.877 7.207 1.00 3.10 N ATOM 0 H ARG A 12 -1.161 -8.927 1.790 1.00 0.54 H new ATOM 0 HA ARG A 12 -2.675 -8.823 4.157 1.00 0.59 H new ATOM 0 HB2 ARG A 12 0.341 -8.859 3.721 1.00 0.72 H new ATOM 0 HB3 ARG A 12 -0.483 -9.289 5.207 1.00 0.72 H new ATOM 0 HG2 ARG A 12 -1.521 -11.225 4.138 1.00 0.94 H new ATOM 0 HG3 ARG A 12 -0.884 -10.755 2.575 1.00 0.94 H new ATOM 0 HD2 ARG A 12 0.501 -12.525 3.521 1.00 1.09 H new ATOM 0 HD3 ARG A 12 1.431 -11.043 3.419 1.00 1.09 H new ATOM 0 HE ARG A 12 0.099 -11.508 6.009 1.00 1.71 H new ATOM 0 HH11 ARG A 12 3.058 -11.780 4.106 1.00 1.90 H new ATOM 0 HH12 ARG A 12 4.080 -12.013 5.528 1.00 1.90 H new ATOM 0 HH21 ARG A 12 1.436 -11.796 7.822 1.00 3.10 H new ATOM 0 HH22 ARG A 12 3.175 -12.023 7.603 1.00 3.10 H new ATOM 201 N ALA A 13 -0.738 -6.228 3.518 1.00 0.66 N ATOM 202 CA ALA A 13 -0.414 -4.840 3.856 1.00 0.77 C ATOM 203 C ALA A 13 -1.656 -3.948 3.917 1.00 0.66 C ATOM 204 O ALA A 13 -1.793 -3.133 4.833 1.00 0.70 O ATOM 205 CB ALA A 13 0.584 -4.280 2.866 1.00 0.95 C ATOM 0 H ALA A 13 -0.268 -6.560 2.675 1.00 0.66 H new ATOM 0 HA ALA A 13 0.026 -4.846 4.853 1.00 0.77 H new ATOM 0 HB1 ALA A 13 0.817 -3.248 3.128 1.00 0.95 H new ATOM 0 HB2 ALA A 13 1.496 -4.876 2.893 1.00 0.95 H new ATOM 0 HB3 ALA A 13 0.159 -4.313 1.863 1.00 0.95 H new ATOM 211 N LEU A 14 -2.552 -4.097 2.947 1.00 0.58 N ATOM 212 CA LEU A 14 -3.800 -3.333 2.954 1.00 0.57 C ATOM 213 C LEU A 14 -4.656 -3.713 4.157 1.00 0.56 C ATOM 214 O LEU A 14 -5.154 -2.834 4.887 1.00 0.77 O ATOM 215 CB LEU A 14 -4.604 -3.483 1.637 1.00 0.59 C ATOM 216 CG LEU A 14 -4.195 -2.594 0.433 1.00 0.69 C ATOM 217 CD1 LEU A 14 -4.275 -1.121 0.789 1.00 1.09 C ATOM 218 CD2 LEU A 14 -2.818 -2.935 -0.103 1.00 1.40 C ATOM 0 H LEU A 14 -2.443 -4.730 2.155 1.00 0.58 H new ATOM 0 HA LEU A 14 -3.525 -2.281 3.033 1.00 0.57 H new ATOM 0 HB2 LEU A 14 -4.538 -4.524 1.322 1.00 0.59 H new ATOM 0 HB3 LEU A 14 -5.652 -3.283 1.860 1.00 0.59 H new ATOM 0 HG LEU A 14 -4.911 -2.803 -0.362 1.00 0.69 H new ATOM 0 HD11 LEU A 14 -3.983 -0.522 -0.073 1.00 1.09 H new ATOM 0 HD12 LEU A 14 -5.297 -0.871 1.075 1.00 1.09 H new ATOM 0 HD13 LEU A 14 -3.603 -0.911 1.621 1.00 1.09 H new ATOM 0 HD21 LEU A 14 -2.583 -2.283 -0.944 1.00 1.40 H new ATOM 0 HD22 LEU A 14 -2.076 -2.794 0.683 1.00 1.40 H new ATOM 0 HD23 LEU A 14 -2.803 -3.973 -0.434 1.00 1.40 H new ATOM 230 N VAL A 15 -4.770 -5.019 4.402 1.00 0.46 N ATOM 231 CA VAL A 15 -5.552 -5.558 5.528 1.00 0.49 C ATOM 232 C VAL A 15 -5.056 -4.978 6.872 1.00 0.52 C ATOM 233 O VAL A 15 -5.850 -4.685 7.763 1.00 0.66 O ATOM 234 CB VAL A 15 -5.517 -7.126 5.548 1.00 0.55 C ATOM 235 CG1 VAL A 15 -6.260 -7.698 6.750 1.00 0.67 C ATOM 236 CG2 VAL A 15 -6.116 -7.687 4.266 1.00 0.59 C ATOM 0 H VAL A 15 -4.325 -5.737 3.829 1.00 0.46 H new ATOM 0 HA VAL A 15 -6.589 -5.251 5.388 1.00 0.49 H new ATOM 0 HB VAL A 15 -4.471 -7.422 5.625 1.00 0.55 H new ATOM 0 HG11 VAL A 15 -6.211 -8.787 6.724 1.00 0.67 H new ATOM 0 HG12 VAL A 15 -5.799 -7.336 7.669 1.00 0.67 H new ATOM 0 HG13 VAL A 15 -7.302 -7.381 6.718 1.00 0.67 H new ATOM 0 HG21 VAL A 15 -6.084 -8.776 4.296 1.00 0.59 H new ATOM 0 HG22 VAL A 15 -7.151 -7.357 4.173 1.00 0.59 H new ATOM 0 HG23 VAL A 15 -5.543 -7.331 3.410 1.00 0.59 H new ATOM 246 N GLU A 16 -3.752 -4.737 6.968 1.00 0.48 N ATOM 247 CA GLU A 16 -3.138 -4.153 8.164 1.00 0.54 C ATOM 248 C GLU A 16 -3.761 -2.792 8.533 1.00 0.51 C ATOM 249 O GLU A 16 -3.829 -2.431 9.696 1.00 0.63 O ATOM 250 CB GLU A 16 -1.651 -3.932 7.927 1.00 0.64 C ATOM 251 CG GLU A 16 -0.841 -5.185 7.724 1.00 0.83 C ATOM 252 CD GLU A 16 -0.772 -6.058 8.943 1.00 1.12 C ATOM 253 OE1 GLU A 16 0.066 -5.799 9.831 1.00 1.14 O ATOM 254 OE2 GLU A 16 -1.585 -6.991 9.060 1.00 1.94 O ATOM 0 H GLU A 16 -3.088 -4.940 6.221 1.00 0.48 H new ATOM 0 HA GLU A 16 -3.310 -4.855 8.980 1.00 0.54 H new ATOM 0 HB2 GLU A 16 -1.530 -3.294 7.051 1.00 0.64 H new ATOM 0 HB3 GLU A 16 -1.241 -3.387 8.777 1.00 0.64 H new ATOM 0 HG2 GLU A 16 -1.271 -5.757 6.901 1.00 0.83 H new ATOM 0 HG3 GLU A 16 0.171 -4.910 7.426 1.00 0.83 H new ATOM 261 N SER A 17 -4.253 -2.072 7.537 1.00 0.49 N ATOM 262 CA SER A 17 -4.704 -0.701 7.736 1.00 0.58 C ATOM 263 C SER A 17 -6.200 -0.571 8.100 1.00 0.66 C ATOM 264 O SER A 17 -6.680 0.538 8.353 1.00 0.98 O ATOM 265 CB SER A 17 -4.394 0.087 6.481 1.00 0.62 C ATOM 266 OG SER A 17 -3.053 -0.157 6.093 1.00 1.38 O ATOM 0 H SER A 17 -4.351 -2.414 6.581 1.00 0.49 H new ATOM 0 HA SER A 17 -4.168 -0.304 8.598 1.00 0.58 H new ATOM 0 HB2 SER A 17 -5.074 -0.201 5.680 1.00 0.62 H new ATOM 0 HB3 SER A 17 -4.545 1.152 6.660 1.00 0.62 H new ATOM 0 HG SER A 17 -2.911 0.173 5.181 1.00 1.38 H new ATOM 272 N ALA A 18 -6.940 -1.669 8.116 1.00 0.65 N ATOM 273 CA ALA A 18 -8.366 -1.585 8.464 1.00 0.88 C ATOM 274 C ALA A 18 -8.866 -2.831 9.165 1.00 0.85 C ATOM 275 O ALA A 18 -10.063 -2.928 9.503 1.00 1.04 O ATOM 276 CB ALA A 18 -9.213 -1.337 7.219 1.00 1.13 C ATOM 0 H ALA A 18 -6.599 -2.606 7.901 1.00 0.65 H new ATOM 0 HA ALA A 18 -8.465 -0.746 9.153 1.00 0.88 H new ATOM 0 HB1 ALA A 18 -10.265 -1.278 7.500 1.00 1.13 H new ATOM 0 HB2 ALA A 18 -8.909 -0.400 6.753 1.00 1.13 H new ATOM 0 HB3 ALA A 18 -9.071 -2.156 6.513 1.00 1.13 H new ATOM 282 N GLY A 19 -7.977 -3.763 9.415 1.00 0.79 N ATOM 283 CA GLY A 19 -8.391 -5.027 9.942 1.00 0.97 C ATOM 284 C GLY A 19 -9.175 -5.759 8.882 1.00 1.18 C ATOM 285 O GLY A 19 -8.711 -5.904 7.760 1.00 1.57 O ATOM 0 H GLY A 19 -6.973 -3.665 9.261 1.00 0.79 H new ATOM 0 HA2 GLY A 19 -7.523 -5.614 10.243 1.00 0.97 H new ATOM 0 HA3 GLY A 19 -9.003 -4.883 10.833 1.00 0.97 H new ATOM 289 N GLU A 20 -10.355 -6.182 9.208 1.00 1.43 N ATOM 290 CA GLU A 20 -11.213 -6.812 8.229 1.00 1.75 C ATOM 291 C GLU A 20 -12.657 -6.429 8.507 1.00 1.79 C ATOM 292 O GLU A 20 -13.606 -7.025 7.984 1.00 2.30 O ATOM 293 CB GLU A 20 -11.009 -8.359 8.195 1.00 2.40 C ATOM 294 CG GLU A 20 -11.433 -9.154 9.440 1.00 3.14 C ATOM 295 CD GLU A 20 -10.732 -8.745 10.708 1.00 3.62 C ATOM 296 OE1 GLU A 20 -9.538 -9.057 10.880 1.00 3.97 O ATOM 297 OE2 GLU A 20 -11.359 -8.082 11.554 1.00 4.15 O ATOM 0 H GLU A 20 -10.756 -6.107 10.143 1.00 1.43 H new ATOM 0 HA GLU A 20 -10.945 -6.452 7.236 1.00 1.75 H new ATOM 0 HB2 GLU A 20 -11.559 -8.753 7.340 1.00 2.40 H new ATOM 0 HB3 GLU A 20 -9.953 -8.556 8.013 1.00 2.40 H new ATOM 0 HG2 GLU A 20 -12.508 -9.040 9.580 1.00 3.14 H new ATOM 0 HG3 GLU A 20 -11.246 -10.213 9.261 1.00 3.14 H new ATOM 304 N THR A 21 -12.813 -5.360 9.255 1.00 1.91 N ATOM 305 CA THR A 21 -14.103 -4.925 9.720 1.00 2.43 C ATOM 306 C THR A 21 -14.788 -3.980 8.711 1.00 2.45 C ATOM 307 O THR A 21 -14.988 -2.787 8.941 1.00 3.06 O ATOM 308 CB THR A 21 -14.006 -4.329 11.149 1.00 3.22 C ATOM 309 OG1 THR A 21 -15.287 -3.961 11.655 1.00 3.77 O ATOM 310 CG2 THR A 21 -13.040 -3.146 11.233 1.00 3.83 C ATOM 0 H THR A 21 -12.041 -4.767 9.558 1.00 1.91 H new ATOM 0 HA THR A 21 -14.751 -5.798 9.791 1.00 2.43 H new ATOM 0 HB THR A 21 -13.602 -5.123 11.776 1.00 3.22 H new ATOM 0 HG1 THR A 21 -15.188 -3.591 12.557 1.00 3.77 H new ATOM 0 HG21 THR A 21 -13.013 -2.770 12.256 1.00 3.83 H new ATOM 0 HG22 THR A 21 -12.042 -3.470 10.939 1.00 3.83 H new ATOM 0 HG23 THR A 21 -13.376 -2.354 10.564 1.00 3.83 H new ATOM 318 N ASP A 22 -15.067 -4.544 7.568 1.00 2.17 N ATOM 319 CA ASP A 22 -15.733 -3.874 6.450 1.00 2.48 C ATOM 320 C ASP A 22 -15.909 -4.880 5.361 1.00 2.10 C ATOM 321 O ASP A 22 -17.011 -5.172 4.926 1.00 2.55 O ATOM 322 CB ASP A 22 -14.900 -2.686 5.911 1.00 3.04 C ATOM 323 CG ASP A 22 -15.508 -2.042 4.674 1.00 3.67 C ATOM 324 OD1 ASP A 22 -16.382 -1.162 4.812 1.00 4.25 O ATOM 325 OD2 ASP A 22 -15.112 -2.403 3.538 1.00 3.96 O ATOM 0 H ASP A 22 -14.835 -5.517 7.368 1.00 2.17 H new ATOM 0 HA ASP A 22 -16.688 -3.477 6.793 1.00 2.48 H new ATOM 0 HB2 ASP A 22 -14.802 -1.934 6.694 1.00 3.04 H new ATOM 0 HB3 ASP A 22 -13.894 -3.033 5.675 1.00 3.04 H new ATOM 330 N GLY A 23 -14.806 -5.429 4.963 1.00 1.96 N ATOM 331 CA GLY A 23 -14.762 -6.410 3.921 1.00 2.00 C ATOM 332 C GLY A 23 -13.436 -6.308 3.269 1.00 1.94 C ATOM 333 O GLY A 23 -13.321 -6.213 2.050 1.00 2.20 O ATOM 0 H GLY A 23 -13.893 -5.205 5.359 1.00 1.96 H new ATOM 0 HA2 GLY A 23 -14.913 -7.410 4.329 1.00 2.00 H new ATOM 0 HA3 GLY A 23 -15.559 -6.237 3.198 1.00 2.00 H new ATOM 337 N THR A 24 -12.432 -6.310 4.097 1.00 1.83 N ATOM 338 CA THR A 24 -11.087 -6.084 3.693 1.00 1.80 C ATOM 339 C THR A 24 -10.416 -7.422 3.430 1.00 1.84 C ATOM 340 O THR A 24 -9.776 -8.002 4.317 1.00 1.90 O ATOM 341 CB THR A 24 -10.364 -5.365 4.834 1.00 1.83 C ATOM 342 OG1 THR A 24 -11.306 -4.471 5.472 1.00 1.96 O ATOM 343 CG2 THR A 24 -9.206 -4.551 4.287 1.00 1.85 C ATOM 0 H THR A 24 -12.536 -6.474 5.098 1.00 1.83 H new ATOM 0 HA THR A 24 -11.054 -5.481 2.786 1.00 1.80 H new ATOM 0 HB THR A 24 -9.979 -6.096 5.545 1.00 1.83 H new ATOM 0 HG1 THR A 24 -10.863 -4.000 6.209 1.00 1.96 H new ATOM 0 HG21 THR A 24 -8.698 -4.043 5.107 1.00 1.85 H new ATOM 0 HG22 THR A 24 -8.504 -5.213 3.780 1.00 1.85 H new ATOM 0 HG23 THR A 24 -9.583 -3.811 3.581 1.00 1.85 H new ATOM 351 N ASP A 25 -10.672 -7.975 2.274 1.00 1.96 N ATOM 352 CA ASP A 25 -10.087 -9.259 1.932 1.00 2.09 C ATOM 353 C ASP A 25 -9.154 -9.214 0.782 1.00 1.62 C ATOM 354 O ASP A 25 -8.139 -9.888 0.794 1.00 1.86 O ATOM 355 CB ASP A 25 -11.109 -10.391 1.780 1.00 2.69 C ATOM 356 CG ASP A 25 -11.658 -10.865 3.099 1.00 3.10 C ATOM 357 OD1 ASP A 25 -10.976 -11.615 3.819 1.00 3.40 O ATOM 358 OD2 ASP A 25 -12.806 -10.501 3.439 1.00 3.55 O ATOM 0 H ASP A 25 -11.273 -7.569 1.557 1.00 1.96 H new ATOM 0 HA ASP A 25 -9.485 -9.500 2.808 1.00 2.09 H new ATOM 0 HB2 ASP A 25 -11.931 -10.049 1.152 1.00 2.69 H new ATOM 0 HB3 ASP A 25 -10.641 -11.230 1.264 1.00 2.69 H new ATOM 363 N LEU A 26 -9.475 -8.395 -0.156 1.00 1.28 N ATOM 364 CA LEU A 26 -8.767 -8.265 -1.438 1.00 0.95 C ATOM 365 C LEU A 26 -8.631 -9.635 -2.101 1.00 1.02 C ATOM 366 O LEU A 26 -7.569 -10.262 -2.077 1.00 1.36 O ATOM 367 CB LEU A 26 -7.391 -7.547 -1.315 1.00 1.16 C ATOM 368 CG LEU A 26 -7.390 -6.072 -0.841 1.00 0.73 C ATOM 369 CD1 LEU A 26 -8.352 -5.221 -1.654 1.00 0.86 C ATOM 370 CD2 LEU A 26 -7.647 -5.937 0.659 1.00 1.05 C ATOM 0 H LEU A 26 -10.268 -7.758 -0.075 1.00 1.28 H new ATOM 0 HA LEU A 26 -9.372 -7.620 -2.075 1.00 0.95 H new ATOM 0 HB2 LEU A 26 -6.773 -8.122 -0.625 1.00 1.16 H new ATOM 0 HB3 LEU A 26 -6.903 -7.587 -2.289 1.00 1.16 H new ATOM 0 HG LEU A 26 -6.384 -5.691 -1.018 1.00 0.73 H new ATOM 0 HD11 LEU A 26 -8.323 -4.193 -1.292 1.00 0.86 H new ATOM 0 HD12 LEU A 26 -8.060 -5.244 -2.704 1.00 0.86 H new ATOM 0 HD13 LEU A 26 -9.363 -5.614 -1.550 1.00 0.86 H new ATOM 0 HD21 LEU A 26 -7.635 -4.883 0.937 1.00 1.05 H new ATOM 0 HD22 LEU A 26 -8.619 -6.366 0.902 1.00 1.05 H new ATOM 0 HD23 LEU A 26 -6.870 -6.466 1.210 1.00 1.05 H new ATOM 382 N SER A 27 -9.711 -10.099 -2.651 1.00 1.03 N ATOM 383 CA SER A 27 -9.799 -11.436 -3.155 1.00 1.23 C ATOM 384 C SER A 27 -9.519 -11.453 -4.662 1.00 1.39 C ATOM 385 O SER A 27 -10.302 -10.922 -5.470 1.00 2.16 O ATOM 386 CB SER A 27 -11.194 -12.003 -2.827 1.00 1.77 C ATOM 387 OG SER A 27 -11.293 -13.404 -3.074 1.00 2.39 O ATOM 0 H SER A 27 -10.566 -9.554 -2.764 1.00 1.03 H new ATOM 0 HA SER A 27 -9.048 -12.067 -2.680 1.00 1.23 H new ATOM 0 HB2 SER A 27 -11.424 -11.806 -1.780 1.00 1.77 H new ATOM 0 HB3 SER A 27 -11.943 -11.480 -3.422 1.00 1.77 H new ATOM 0 HG SER A 27 -12.195 -13.713 -2.849 1.00 2.39 H new ATOM 393 N GLY A 28 -8.396 -12.023 -5.024 1.00 1.32 N ATOM 394 CA GLY A 28 -8.013 -12.120 -6.395 1.00 1.62 C ATOM 395 C GLY A 28 -7.162 -10.956 -6.777 1.00 1.42 C ATOM 396 O GLY A 28 -6.471 -10.391 -5.922 1.00 1.77 O ATOM 0 H GLY A 28 -7.727 -12.430 -4.370 1.00 1.32 H new ATOM 0 HA2 GLY A 28 -7.468 -13.049 -6.563 1.00 1.62 H new ATOM 0 HA3 GLY A 28 -8.901 -12.153 -7.026 1.00 1.62 H new ATOM 400 N ASP A 29 -7.203 -10.578 -8.028 1.00 1.39 N ATOM 401 CA ASP A 29 -6.427 -9.445 -8.498 1.00 1.21 C ATOM 402 C ASP A 29 -7.100 -8.165 -8.024 1.00 0.96 C ATOM 403 O ASP A 29 -8.327 -8.103 -7.944 1.00 1.17 O ATOM 404 CB ASP A 29 -6.293 -9.448 -10.032 1.00 1.44 C ATOM 405 CG ASP A 29 -7.579 -9.120 -10.759 1.00 1.84 C ATOM 406 OD1 ASP A 29 -8.399 -10.025 -11.006 1.00 2.28 O ATOM 407 OD2 ASP A 29 -7.786 -7.953 -11.119 1.00 2.30 O ATOM 0 H ASP A 29 -7.765 -11.035 -8.746 1.00 1.39 H new ATOM 0 HA ASP A 29 -5.419 -9.511 -8.089 1.00 1.21 H new ATOM 0 HB2 ASP A 29 -5.529 -8.727 -10.322 1.00 1.44 H new ATOM 0 HB3 ASP A 29 -5.944 -10.429 -10.355 1.00 1.44 H new ATOM 412 N PHE A 30 -6.312 -7.169 -7.686 1.00 0.73 N ATOM 413 CA PHE A 30 -6.859 -5.931 -7.139 1.00 0.56 C ATOM 414 C PHE A 30 -5.924 -4.751 -7.405 1.00 0.46 C ATOM 415 O PHE A 30 -6.104 -3.677 -6.856 1.00 0.43 O ATOM 416 CB PHE A 30 -7.078 -6.087 -5.608 1.00 0.53 C ATOM 417 CG PHE A 30 -5.802 -6.255 -4.788 1.00 0.55 C ATOM 418 CD1 PHE A 30 -5.117 -7.465 -4.786 1.00 0.74 C ATOM 419 CD2 PHE A 30 -5.293 -5.210 -4.029 1.00 0.55 C ATOM 420 CE1 PHE A 30 -3.961 -7.626 -4.046 1.00 0.89 C ATOM 421 CE2 PHE A 30 -4.136 -5.368 -3.286 1.00 0.68 C ATOM 422 CZ PHE A 30 -3.474 -6.549 -3.287 1.00 0.83 C ATOM 0 H PHE A 30 -5.296 -7.184 -7.776 1.00 0.73 H new ATOM 0 HA PHE A 30 -7.811 -5.732 -7.630 1.00 0.56 H new ATOM 0 HB2 PHE A 30 -7.615 -5.212 -5.242 1.00 0.53 H new ATOM 0 HB3 PHE A 30 -7.720 -6.950 -5.434 1.00 0.53 H new ATOM 0 HD1 PHE A 30 -5.494 -8.291 -5.371 1.00 0.74 H new ATOM 0 HD2 PHE A 30 -5.807 -4.260 -4.018 1.00 0.55 H new ATOM 0 HE1 PHE A 30 -3.437 -8.570 -4.051 1.00 0.89 H new ATOM 0 HE2 PHE A 30 -3.758 -4.543 -2.701 1.00 0.68 H new ATOM 0 HZ PHE A 30 -2.572 -6.663 -2.704 1.00 0.83 H new ATOM 432 N LEU A 31 -4.992 -4.928 -8.318 1.00 0.49 N ATOM 433 CA LEU A 31 -3.917 -3.954 -8.527 1.00 0.49 C ATOM 434 C LEU A 31 -4.412 -2.714 -9.242 1.00 0.49 C ATOM 435 O LEU A 31 -3.828 -1.640 -9.114 1.00 0.58 O ATOM 436 CB LEU A 31 -2.730 -4.561 -9.311 1.00 0.59 C ATOM 437 CG LEU A 31 -1.965 -5.742 -8.672 1.00 0.86 C ATOM 438 CD1 LEU A 31 -1.510 -5.417 -7.260 1.00 1.08 C ATOM 439 CD2 LEU A 31 -2.766 -7.040 -8.723 1.00 1.85 C ATOM 0 H LEU A 31 -4.949 -5.739 -8.935 1.00 0.49 H new ATOM 0 HA LEU A 31 -3.569 -3.671 -7.534 1.00 0.49 H new ATOM 0 HB2 LEU A 31 -3.104 -4.891 -10.280 1.00 0.59 H new ATOM 0 HB3 LEU A 31 -2.013 -3.763 -9.501 1.00 0.59 H new ATOM 0 HG LEU A 31 -1.069 -5.901 -9.272 1.00 0.86 H new ATOM 0 HD11 LEU A 31 -0.976 -6.271 -6.844 1.00 1.08 H new ATOM 0 HD12 LEU A 31 -0.849 -4.551 -7.281 1.00 1.08 H new ATOM 0 HD13 LEU A 31 -2.379 -5.195 -6.640 1.00 1.08 H new ATOM 0 HD21 LEU A 31 -2.189 -7.842 -8.263 1.00 1.85 H new ATOM 0 HD22 LEU A 31 -3.703 -6.911 -8.182 1.00 1.85 H new ATOM 0 HD23 LEU A 31 -2.979 -7.296 -9.761 1.00 1.85 H new ATOM 451 N ASP A 32 -5.488 -2.868 -9.970 1.00 0.49 N ATOM 452 CA ASP A 32 -6.067 -1.782 -10.753 1.00 0.67 C ATOM 453 C ASP A 32 -7.248 -1.153 -10.035 1.00 0.57 C ATOM 454 O ASP A 32 -7.886 -0.236 -10.563 1.00 0.74 O ATOM 455 CB ASP A 32 -6.527 -2.293 -12.120 1.00 0.94 C ATOM 456 CG ASP A 32 -7.651 -3.299 -12.024 1.00 1.76 C ATOM 457 OD1 ASP A 32 -7.393 -4.451 -11.635 1.00 2.55 O ATOM 458 OD2 ASP A 32 -8.801 -2.967 -12.364 1.00 2.27 O ATOM 0 H ASP A 32 -5.997 -3.749 -10.043 1.00 0.49 H new ATOM 0 HA ASP A 32 -5.292 -1.027 -10.885 1.00 0.67 H new ATOM 0 HB2 ASP A 32 -6.853 -1.448 -12.727 1.00 0.94 H new ATOM 0 HB3 ASP A 32 -5.681 -2.749 -12.635 1.00 0.94 H new ATOM 463 N LEU A 33 -7.530 -1.617 -8.837 1.00 0.51 N ATOM 464 CA LEU A 33 -8.656 -1.093 -8.095 1.00 0.60 C ATOM 465 C LEU A 33 -8.346 0.275 -7.532 1.00 0.50 C ATOM 466 O LEU A 33 -7.194 0.617 -7.290 1.00 0.60 O ATOM 467 CB LEU A 33 -9.078 -2.025 -6.952 1.00 0.85 C ATOM 468 CG LEU A 33 -9.610 -3.402 -7.342 1.00 0.69 C ATOM 469 CD1 LEU A 33 -10.043 -4.158 -6.102 1.00 1.35 C ATOM 470 CD2 LEU A 33 -10.770 -3.279 -8.312 1.00 1.12 C ATOM 0 H LEU A 33 -7.002 -2.348 -8.360 1.00 0.51 H new ATOM 0 HA LEU A 33 -9.483 -1.017 -8.801 1.00 0.60 H new ATOM 0 HB2 LEU A 33 -8.219 -2.167 -6.296 1.00 0.85 H new ATOM 0 HB3 LEU A 33 -9.846 -1.518 -6.367 1.00 0.85 H new ATOM 0 HG LEU A 33 -8.810 -3.953 -7.837 1.00 0.69 H new ATOM 0 HD11 LEU A 33 -10.421 -5.139 -6.388 1.00 1.35 H new ATOM 0 HD12 LEU A 33 -9.191 -4.278 -5.433 1.00 1.35 H new ATOM 0 HD13 LEU A 33 -10.829 -3.601 -5.592 1.00 1.35 H new ATOM 0 HD21 LEU A 33 -11.132 -4.273 -8.575 1.00 1.12 H new ATOM 0 HD22 LEU A 33 -11.575 -2.711 -7.846 1.00 1.12 H new ATOM 0 HD23 LEU A 33 -10.438 -2.764 -9.213 1.00 1.12 H new ATOM 482 N ARG A 34 -9.364 1.055 -7.357 1.00 0.50 N ATOM 483 CA ARG A 34 -9.225 2.332 -6.728 1.00 0.51 C ATOM 484 C ARG A 34 -9.451 2.138 -5.259 1.00 0.47 C ATOM 485 O ARG A 34 -10.284 1.320 -4.858 1.00 0.58 O ATOM 486 CB ARG A 34 -10.249 3.331 -7.282 1.00 0.67 C ATOM 487 CG ARG A 34 -10.042 3.680 -8.741 1.00 0.85 C ATOM 488 CD ARG A 34 -8.765 4.465 -8.953 1.00 0.93 C ATOM 489 NE ARG A 34 -8.828 5.811 -8.360 1.00 1.72 N ATOM 490 CZ ARG A 34 -7.940 6.781 -8.572 1.00 2.04 C ATOM 491 NH1 ARG A 34 -6.949 6.607 -9.436 1.00 1.66 N ATOM 492 NH2 ARG A 34 -8.090 7.937 -7.954 1.00 3.07 N ATOM 0 H ARG A 34 -10.315 0.826 -7.645 1.00 0.50 H new ATOM 0 HA ARG A 34 -8.231 2.735 -6.923 1.00 0.51 H new ATOM 0 HB2 ARG A 34 -11.250 2.917 -7.156 1.00 0.67 H new ATOM 0 HB3 ARG A 34 -10.206 4.246 -6.691 1.00 0.67 H new ATOM 0 HG2 ARG A 34 -10.009 2.765 -9.333 1.00 0.85 H new ATOM 0 HG3 ARG A 34 -10.891 4.262 -9.100 1.00 0.85 H new ATOM 0 HD2 ARG A 34 -7.929 3.918 -8.517 1.00 0.93 H new ATOM 0 HD3 ARG A 34 -8.568 4.551 -10.022 1.00 0.93 H new ATOM 0 HE ARG A 34 -9.611 6.016 -7.740 1.00 1.72 H new ATOM 0 HH11 ARG A 34 -6.863 5.726 -9.943 1.00 1.66 H new ATOM 0 HH12 ARG A 34 -6.273 7.354 -9.593 1.00 1.66 H new ATOM 0 HH21 ARG A 34 -8.879 8.079 -7.323 1.00 3.07 H new ATOM 0 HH22 ARG A 34 -7.417 8.688 -8.107 1.00 3.07 H new ATOM 506 N PHE A 35 -8.757 2.876 -4.455 1.00 0.42 N ATOM 507 CA PHE A 35 -8.923 2.780 -3.033 1.00 0.42 C ATOM 508 C PHE A 35 -10.232 3.413 -2.655 1.00 0.53 C ATOM 509 O PHE A 35 -10.873 3.018 -1.699 1.00 0.61 O ATOM 510 CB PHE A 35 -7.761 3.423 -2.305 1.00 0.41 C ATOM 511 CG PHE A 35 -6.463 2.736 -2.572 1.00 0.39 C ATOM 512 CD1 PHE A 35 -6.202 1.493 -2.037 1.00 0.43 C ATOM 513 CD2 PHE A 35 -5.503 3.332 -3.376 1.00 0.44 C ATOM 514 CE1 PHE A 35 -5.015 0.855 -2.292 1.00 0.51 C ATOM 515 CE2 PHE A 35 -4.312 2.695 -3.638 1.00 0.51 C ATOM 516 CZ PHE A 35 -4.046 1.473 -3.038 1.00 0.53 C ATOM 0 H PHE A 35 -8.063 3.559 -4.758 1.00 0.42 H new ATOM 0 HA PHE A 35 -8.936 1.731 -2.736 1.00 0.42 H new ATOM 0 HB2 PHE A 35 -7.683 4.468 -2.605 1.00 0.41 H new ATOM 0 HB3 PHE A 35 -7.959 3.413 -1.233 1.00 0.41 H new ATOM 0 HD1 PHE A 35 -6.941 1.016 -1.410 1.00 0.43 H new ATOM 0 HD2 PHE A 35 -5.692 4.307 -3.801 1.00 0.44 H new ATOM 0 HE1 PHE A 35 -4.843 -0.138 -1.903 1.00 0.51 H new ATOM 0 HE2 PHE A 35 -3.590 3.143 -4.305 1.00 0.51 H new ATOM 0 HZ PHE A 35 -3.078 1.010 -3.159 1.00 0.53 H new ATOM 526 N GLU A 36 -10.643 4.358 -3.473 1.00 0.64 N ATOM 527 CA GLU A 36 -11.929 5.015 -3.351 1.00 0.83 C ATOM 528 C GLU A 36 -13.040 3.963 -3.497 1.00 0.92 C ATOM 529 O GLU A 36 -14.042 3.989 -2.790 1.00 1.05 O ATOM 530 CB GLU A 36 -12.054 6.035 -4.468 1.00 1.00 C ATOM 531 CG GLU A 36 -10.918 7.039 -4.523 1.00 1.56 C ATOM 532 CD GLU A 36 -10.981 7.882 -5.763 1.00 2.05 C ATOM 533 OE1 GLU A 36 -10.484 7.455 -6.820 1.00 2.77 O ATOM 534 OE2 GLU A 36 -11.510 9.000 -5.699 1.00 2.39 O ATOM 0 H GLU A 36 -10.084 4.698 -4.255 1.00 0.64 H new ATOM 0 HA GLU A 36 -12.016 5.508 -2.383 1.00 0.83 H new ATOM 0 HB2 GLU A 36 -12.106 5.509 -5.421 1.00 1.00 H new ATOM 0 HB3 GLU A 36 -12.994 6.573 -4.350 1.00 1.00 H new ATOM 0 HG2 GLU A 36 -10.958 7.682 -3.644 1.00 1.56 H new ATOM 0 HG3 GLU A 36 -9.965 6.512 -4.490 1.00 1.56 H new ATOM 541 N ASP A 37 -12.797 3.007 -4.384 1.00 0.92 N ATOM 542 CA ASP A 37 -13.734 1.927 -4.677 1.00 1.07 C ATOM 543 C ASP A 37 -13.820 0.944 -3.504 1.00 1.02 C ATOM 544 O ASP A 37 -14.906 0.530 -3.113 1.00 1.20 O ATOM 545 CB ASP A 37 -13.302 1.196 -5.968 1.00 1.17 C ATOM 546 CG ASP A 37 -14.195 0.027 -6.345 1.00 1.39 C ATOM 547 OD1 ASP A 37 -13.945 -1.083 -5.895 1.00 1.99 O ATOM 548 OD2 ASP A 37 -15.169 0.219 -7.130 1.00 1.64 O ATOM 0 H ASP A 37 -11.935 2.958 -4.927 1.00 0.92 H new ATOM 0 HA ASP A 37 -14.725 2.356 -4.826 1.00 1.07 H new ATOM 0 HB2 ASP A 37 -13.290 1.911 -6.791 1.00 1.17 H new ATOM 0 HB3 ASP A 37 -12.281 0.835 -5.844 1.00 1.17 H new ATOM 553 N ILE A 38 -12.675 0.631 -2.904 1.00 0.85 N ATOM 554 CA ILE A 38 -12.625 -0.338 -1.794 1.00 0.88 C ATOM 555 C ILE A 38 -12.706 0.309 -0.407 1.00 0.84 C ATOM 556 O ILE A 38 -12.356 -0.311 0.607 1.00 0.91 O ATOM 557 CB ILE A 38 -11.403 -1.284 -1.884 1.00 0.85 C ATOM 558 CG1 ILE A 38 -10.092 -0.474 -1.959 1.00 0.66 C ATOM 559 CG2 ILE A 38 -11.559 -2.184 -3.096 1.00 0.97 C ATOM 560 CD1 ILE A 38 -8.833 -1.317 -2.027 1.00 0.68 C ATOM 0 H ILE A 38 -11.770 1.027 -3.160 1.00 0.85 H new ATOM 0 HA ILE A 38 -13.526 -0.939 -1.915 1.00 0.88 H new ATOM 0 HB ILE A 38 -11.355 -1.901 -0.987 1.00 0.85 H new ATOM 0 HG12 ILE A 38 -10.129 0.172 -2.836 1.00 0.66 H new ATOM 0 HG13 ILE A 38 -10.032 0.176 -1.086 1.00 0.66 H new ATOM 0 HG21 ILE A 38 -10.701 -2.853 -3.165 1.00 0.97 H new ATOM 0 HG22 ILE A 38 -12.471 -2.772 -2.997 1.00 0.97 H new ATOM 0 HG23 ILE A 38 -11.617 -1.574 -3.997 1.00 0.97 H new ATOM 0 HD11 ILE A 38 -7.961 -0.665 -2.077 1.00 0.68 H new ATOM 0 HD12 ILE A 38 -8.767 -1.944 -1.138 1.00 0.68 H new ATOM 0 HD13 ILE A 38 -8.865 -1.949 -2.915 1.00 0.68 H new ATOM 572 N GLY A 39 -13.235 1.512 -0.368 1.00 0.81 N ATOM 573 CA GLY A 39 -13.471 2.230 0.888 1.00 0.82 C ATOM 574 C GLY A 39 -12.205 2.567 1.669 1.00 0.71 C ATOM 575 O GLY A 39 -12.145 2.372 2.880 1.00 0.82 O ATOM 0 H GLY A 39 -13.517 2.029 -1.200 1.00 0.81 H new ATOM 0 HA2 GLY A 39 -14.005 3.155 0.669 1.00 0.82 H new ATOM 0 HA3 GLY A 39 -14.123 1.627 1.520 1.00 0.82 H new ATOM 579 N TYR A 40 -11.206 3.032 0.983 1.00 0.56 N ATOM 580 CA TYR A 40 -9.964 3.448 1.599 1.00 0.48 C ATOM 581 C TYR A 40 -9.750 4.917 1.433 1.00 0.43 C ATOM 582 O TYR A 40 -9.957 5.466 0.342 1.00 0.50 O ATOM 583 CB TYR A 40 -8.769 2.735 0.984 1.00 0.51 C ATOM 584 CG TYR A 40 -8.392 1.431 1.606 1.00 0.52 C ATOM 585 CD1 TYR A 40 -9.184 0.316 1.394 1.00 0.67 C ATOM 586 CD2 TYR A 40 -7.287 1.308 2.425 1.00 0.60 C ATOM 587 CE1 TYR A 40 -8.889 -0.885 1.967 1.00 0.83 C ATOM 588 CE2 TYR A 40 -6.977 0.108 3.017 1.00 0.79 C ATOM 589 CZ TYR A 40 -7.613 -0.970 2.724 1.00 0.88 C ATOM 590 OH TYR A 40 -7.476 -2.170 3.392 1.00 1.13 O ATOM 0 H TYR A 40 -11.221 3.138 -0.031 1.00 0.56 H new ATOM 0 HA TYR A 40 -10.043 3.193 2.656 1.00 0.48 H new ATOM 0 HB2 TYR A 40 -8.977 2.564 -0.072 1.00 0.51 H new ATOM 0 HB3 TYR A 40 -7.908 3.401 1.035 1.00 0.51 H new ATOM 0 HD1 TYR A 40 -10.055 0.399 0.761 1.00 0.67 H new ATOM 0 HD2 TYR A 40 -6.658 2.168 2.603 1.00 0.60 H new ATOM 0 HE1 TYR A 40 -9.551 -1.734 1.875 1.00 0.83 H new ATOM 0 HE2 TYR A 40 -6.181 0.069 3.745 1.00 0.79 H new ATOM 0 HH TYR A 40 -6.652 -2.157 3.922 1.00 1.13 H new ATOM 600 N ASP A 41 -9.353 5.554 2.491 1.00 0.49 N ATOM 601 CA ASP A 41 -8.969 6.938 2.434 1.00 0.54 C ATOM 602 C ASP A 41 -7.482 7.003 2.328 1.00 0.52 C ATOM 603 O ASP A 41 -6.786 6.045 2.686 1.00 0.88 O ATOM 604 CB ASP A 41 -9.399 7.713 3.682 1.00 0.71 C ATOM 605 CG ASP A 41 -10.885 7.848 3.832 1.00 1.05 C ATOM 606 OD1 ASP A 41 -11.525 6.929 4.382 1.00 1.35 O ATOM 607 OD2 ASP A 41 -11.445 8.892 3.440 1.00 1.48 O ATOM 0 H ASP A 41 -9.285 5.134 3.418 1.00 0.49 H new ATOM 0 HA ASP A 41 -9.461 7.391 1.574 1.00 0.54 H new ATOM 0 HB2 ASP A 41 -8.999 7.213 4.564 1.00 0.71 H new ATOM 0 HB3 ASP A 41 -8.955 8.708 3.651 1.00 0.71 H new ATOM 612 N SER A 42 -6.994 8.114 1.880 1.00 0.39 N ATOM 613 CA SER A 42 -5.577 8.376 1.756 1.00 0.48 C ATOM 614 C SER A 42 -4.902 8.277 3.129 1.00 0.42 C ATOM 615 O SER A 42 -3.775 7.808 3.272 1.00 0.43 O ATOM 616 CB SER A 42 -5.440 9.759 1.218 1.00 0.71 C ATOM 617 OG SER A 42 -6.259 10.657 2.047 1.00 0.98 O ATOM 0 H SER A 42 -7.578 8.894 1.579 1.00 0.39 H new ATOM 0 HA SER A 42 -5.101 7.650 1.096 1.00 0.48 H new ATOM 0 HB2 SER A 42 -4.396 10.072 1.235 1.00 0.71 H new ATOM 0 HB3 SER A 42 -5.767 9.797 0.179 1.00 0.71 H new ATOM 0 HG SER A 42 -6.182 11.574 1.711 1.00 0.98 H new ATOM 622 N LEU A 43 -5.642 8.700 4.123 1.00 0.46 N ATOM 623 CA LEU A 43 -5.244 8.660 5.509 1.00 0.52 C ATOM 624 C LEU A 43 -4.994 7.219 5.959 1.00 0.45 C ATOM 625 O LEU A 43 -4.110 6.960 6.773 1.00 0.53 O ATOM 626 CB LEU A 43 -6.336 9.323 6.338 1.00 0.66 C ATOM 627 CG LEU A 43 -6.579 10.796 6.006 1.00 0.83 C ATOM 628 CD1 LEU A 43 -7.857 11.283 6.622 1.00 1.02 C ATOM 629 CD2 LEU A 43 -5.427 11.644 6.497 1.00 0.97 C ATOM 0 H LEU A 43 -6.572 9.096 3.985 1.00 0.46 H new ATOM 0 HA LEU A 43 -4.307 9.200 5.647 1.00 0.52 H new ATOM 0 HB2 LEU A 43 -7.267 8.773 6.196 1.00 0.66 H new ATOM 0 HB3 LEU A 43 -6.075 9.240 7.393 1.00 0.66 H new ATOM 0 HG LEU A 43 -6.657 10.884 4.922 1.00 0.83 H new ATOM 0 HD11 LEU A 43 -8.005 12.333 6.370 1.00 1.02 H new ATOM 0 HD12 LEU A 43 -8.692 10.697 6.239 1.00 1.02 H new ATOM 0 HD13 LEU A 43 -7.804 11.174 7.705 1.00 1.02 H new ATOM 0 HD21 LEU A 43 -5.615 12.690 6.253 1.00 0.97 H new ATOM 0 HD22 LEU A 43 -5.330 11.535 7.577 1.00 0.97 H new ATOM 0 HD23 LEU A 43 -4.505 11.319 6.015 1.00 0.97 H new ATOM 641 N ALA A 44 -5.746 6.288 5.391 1.00 0.40 N ATOM 642 CA ALA A 44 -5.580 4.875 5.691 1.00 0.39 C ATOM 643 C ALA A 44 -4.402 4.334 4.914 1.00 0.34 C ATOM 644 O ALA A 44 -3.631 3.534 5.419 1.00 0.38 O ATOM 645 CB ALA A 44 -6.840 4.094 5.347 1.00 0.43 C ATOM 0 H ALA A 44 -6.483 6.489 4.715 1.00 0.40 H new ATOM 0 HA ALA A 44 -5.396 4.761 6.759 1.00 0.39 H new ATOM 0 HB1 ALA A 44 -6.690 3.040 5.581 1.00 0.43 H new ATOM 0 HB2 ALA A 44 -7.677 4.479 5.929 1.00 0.43 H new ATOM 0 HB3 ALA A 44 -7.057 4.203 4.284 1.00 0.43 H new ATOM 651 N LEU A 45 -4.254 4.819 3.694 1.00 0.31 N ATOM 652 CA LEU A 45 -3.165 4.419 2.805 1.00 0.30 C ATOM 653 C LEU A 45 -1.803 4.792 3.392 1.00 0.29 C ATOM 654 O LEU A 45 -0.808 4.089 3.187 1.00 0.30 O ATOM 655 CB LEU A 45 -3.333 5.076 1.443 1.00 0.32 C ATOM 656 CG LEU A 45 -4.628 4.751 0.723 1.00 0.33 C ATOM 657 CD1 LEU A 45 -4.704 5.487 -0.600 1.00 0.34 C ATOM 658 CD2 LEU A 45 -4.745 3.258 0.525 1.00 0.36 C ATOM 0 H LEU A 45 -4.887 5.506 3.285 1.00 0.31 H new ATOM 0 HA LEU A 45 -3.205 3.335 2.694 1.00 0.30 H new ATOM 0 HB2 LEU A 45 -3.267 6.157 1.568 1.00 0.32 H new ATOM 0 HB3 LEU A 45 -2.499 4.778 0.808 1.00 0.32 H new ATOM 0 HG LEU A 45 -5.467 5.084 1.334 1.00 0.33 H new ATOM 0 HD11 LEU A 45 -5.640 5.240 -1.100 1.00 0.34 H new ATOM 0 HD12 LEU A 45 -4.660 6.561 -0.422 1.00 0.34 H new ATOM 0 HD13 LEU A 45 -3.866 5.189 -1.231 1.00 0.34 H new ATOM 0 HD21 LEU A 45 -5.677 3.032 0.007 1.00 0.36 H new ATOM 0 HD22 LEU A 45 -3.904 2.903 -0.070 1.00 0.36 H new ATOM 0 HD23 LEU A 45 -4.739 2.761 1.495 1.00 0.36 H new ATOM 670 N MET A 46 -1.762 5.895 4.134 1.00 0.30 N ATOM 671 CA MET A 46 -0.529 6.310 4.799 1.00 0.31 C ATOM 672 C MET A 46 -0.174 5.330 5.893 1.00 0.33 C ATOM 673 O MET A 46 0.991 5.162 6.232 1.00 0.37 O ATOM 674 CB MET A 46 -0.618 7.722 5.385 1.00 0.37 C ATOM 675 CG MET A 46 -0.896 8.805 4.367 1.00 0.40 C ATOM 676 SD MET A 46 -0.857 10.470 5.076 1.00 0.54 S ATOM 677 CE MET A 46 -2.039 10.325 6.407 1.00 1.67 C ATOM 0 H MET A 46 -2.559 6.512 4.290 1.00 0.30 H new ATOM 0 HA MET A 46 0.251 6.322 4.037 1.00 0.31 H new ATOM 0 HB2 MET A 46 -1.404 7.740 6.140 1.00 0.37 H new ATOM 0 HB3 MET A 46 0.318 7.951 5.894 1.00 0.37 H new ATOM 0 HG2 MET A 46 -0.160 8.740 3.566 1.00 0.40 H new ATOM 0 HG3 MET A 46 -1.873 8.631 3.917 1.00 0.40 H new ATOM 0 HE1 MET A 46 -2.626 11.241 6.473 1.00 1.67 H new ATOM 0 HE2 MET A 46 -2.702 9.482 6.214 1.00 1.67 H new ATOM 0 HE3 MET A 46 -1.511 10.164 7.347 1.00 1.67 H new ATOM 687 N GLU A 47 -1.175 4.661 6.441 1.00 0.36 N ATOM 688 CA GLU A 47 -0.910 3.677 7.446 1.00 0.42 C ATOM 689 C GLU A 47 -0.409 2.415 6.773 1.00 0.43 C ATOM 690 O GLU A 47 0.459 1.758 7.288 1.00 0.52 O ATOM 691 CB GLU A 47 -2.122 3.379 8.322 1.00 0.45 C ATOM 692 CG GLU A 47 -1.754 2.478 9.501 1.00 0.62 C ATOM 693 CD GLU A 47 -2.907 2.071 10.367 1.00 1.07 C ATOM 694 OE1 GLU A 47 -3.257 2.813 11.298 1.00 1.29 O ATOM 695 OE2 GLU A 47 -3.454 0.973 10.167 1.00 1.97 O ATOM 0 H GLU A 47 -2.159 4.787 6.204 1.00 0.36 H new ATOM 0 HA GLU A 47 -0.149 4.076 8.116 1.00 0.42 H new ATOM 0 HB2 GLU A 47 -2.542 4.314 8.694 1.00 0.45 H new ATOM 0 HB3 GLU A 47 -2.896 2.898 7.723 1.00 0.45 H new ATOM 0 HG2 GLU A 47 -1.272 1.579 9.116 1.00 0.62 H new ATOM 0 HG3 GLU A 47 -1.019 2.994 10.119 1.00 0.62 H new ATOM 702 N THR A 48 -0.952 2.111 5.596 1.00 0.39 N ATOM 703 CA THR A 48 -0.499 0.984 4.791 1.00 0.44 C ATOM 704 C THR A 48 1.013 1.121 4.553 1.00 0.45 C ATOM 705 O THR A 48 1.788 0.182 4.793 1.00 0.56 O ATOM 706 CB THR A 48 -1.244 1.000 3.444 1.00 0.44 C ATOM 707 OG1 THR A 48 -2.651 1.113 3.699 1.00 0.49 O ATOM 708 CG2 THR A 48 -0.976 -0.277 2.657 1.00 0.53 C ATOM 0 H THR A 48 -1.717 2.639 5.176 1.00 0.39 H new ATOM 0 HA THR A 48 -0.702 0.045 5.305 1.00 0.44 H new ATOM 0 HB THR A 48 -0.891 1.846 2.854 1.00 0.44 H new ATOM 0 HG1 THR A 48 -3.138 1.126 2.848 1.00 0.49 H new ATOM 0 HG21 THR A 48 -1.514 -0.240 1.710 1.00 0.53 H new ATOM 0 HG22 THR A 48 0.093 -0.368 2.464 1.00 0.53 H new ATOM 0 HG23 THR A 48 -1.315 -1.138 3.234 1.00 0.53 H new ATOM 716 N ALA A 49 1.412 2.308 4.116 1.00 0.37 N ATOM 717 CA ALA A 49 2.805 2.635 3.911 1.00 0.38 C ATOM 718 C ALA A 49 3.592 2.497 5.224 1.00 0.43 C ATOM 719 O ALA A 49 4.613 1.818 5.258 1.00 0.45 O ATOM 720 CB ALA A 49 2.927 4.038 3.350 1.00 0.36 C ATOM 0 H ALA A 49 0.771 3.070 3.895 1.00 0.37 H new ATOM 0 HA ALA A 49 3.231 1.935 3.192 1.00 0.38 H new ATOM 0 HB1 ALA A 49 3.979 4.279 3.198 1.00 0.36 H new ATOM 0 HB2 ALA A 49 2.400 4.096 2.398 1.00 0.36 H new ATOM 0 HB3 ALA A 49 2.490 4.749 4.051 1.00 0.36 H new ATOM 726 N ALA A 50 3.072 3.094 6.302 1.00 0.47 N ATOM 727 CA ALA A 50 3.707 3.042 7.633 1.00 0.57 C ATOM 728 C ALA A 50 3.891 1.600 8.131 1.00 0.62 C ATOM 729 O ALA A 50 4.934 1.262 8.710 1.00 0.68 O ATOM 730 CB ALA A 50 2.908 3.852 8.641 1.00 0.65 C ATOM 0 H ALA A 50 2.202 3.626 6.282 1.00 0.47 H new ATOM 0 HA ALA A 50 4.699 3.481 7.532 1.00 0.57 H new ATOM 0 HB1 ALA A 50 3.393 3.800 9.616 1.00 0.65 H new ATOM 0 HB2 ALA A 50 2.858 4.891 8.315 1.00 0.65 H new ATOM 0 HB3 ALA A 50 1.899 3.446 8.716 1.00 0.65 H new ATOM 736 N ARG A 51 2.887 0.752 7.885 1.00 0.65 N ATOM 737 CA ARG A 51 2.949 -0.670 8.237 1.00 0.76 C ATOM 738 C ARG A 51 4.171 -1.284 7.609 1.00 0.64 C ATOM 739 O ARG A 51 4.951 -1.970 8.263 1.00 0.62 O ATOM 740 CB ARG A 51 1.717 -1.438 7.715 1.00 0.95 C ATOM 741 CG ARG A 51 0.389 -1.048 8.326 1.00 1.23 C ATOM 742 CD ARG A 51 0.318 -1.393 9.789 1.00 0.90 C ATOM 743 NE ARG A 51 -0.959 -0.985 10.375 1.00 1.76 N ATOM 744 CZ ARG A 51 -1.383 -1.314 11.595 1.00 2.17 C ATOM 745 NH1 ARG A 51 -0.698 -2.181 12.332 1.00 2.08 N ATOM 746 NH2 ARG A 51 -2.517 -0.806 12.041 1.00 3.21 N ATOM 0 H ARG A 51 2.013 1.030 7.439 1.00 0.65 H new ATOM 0 HA ARG A 51 2.980 -0.740 9.324 1.00 0.76 H new ATOM 0 HB2 ARG A 51 1.655 -1.296 6.636 1.00 0.95 H new ATOM 0 HB3 ARG A 51 1.876 -2.502 7.888 1.00 0.95 H new ATOM 0 HG2 ARG A 51 0.232 0.023 8.198 1.00 1.23 H new ATOM 0 HG3 ARG A 51 -0.417 -1.554 7.795 1.00 1.23 H new ATOM 0 HD2 ARG A 51 0.452 -2.467 9.917 1.00 0.90 H new ATOM 0 HD3 ARG A 51 1.135 -0.904 10.319 1.00 0.90 H new ATOM 0 HE ARG A 51 -1.573 -0.403 9.805 1.00 1.76 H new ATOM 0 HH11 ARG A 51 0.157 -2.599 11.965 1.00 2.08 H new ATOM 0 HH12 ARG A 51 -1.027 -2.429 13.265 1.00 2.08 H new ATOM 0 HH21 ARG A 51 -3.057 -0.170 11.454 1.00 3.21 H new ATOM 0 HH22 ARG A 51 -2.853 -1.049 12.973 1.00 3.21 H new ATOM 760 N LEU A 52 4.352 -0.981 6.349 1.00 0.60 N ATOM 761 CA LEU A 52 5.422 -1.529 5.565 1.00 0.55 C ATOM 762 C LEU A 52 6.761 -0.884 5.901 1.00 0.46 C ATOM 763 O LEU A 52 7.802 -1.548 5.816 1.00 0.45 O ATOM 764 CB LEU A 52 5.082 -1.439 4.083 1.00 0.61 C ATOM 765 CG LEU A 52 3.789 -2.173 3.691 1.00 0.76 C ATOM 766 CD1 LEU A 52 3.485 -2.019 2.229 1.00 0.87 C ATOM 767 CD2 LEU A 52 3.875 -3.639 4.060 1.00 0.93 C ATOM 0 H LEU A 52 3.750 -0.338 5.834 1.00 0.60 H new ATOM 0 HA LEU A 52 5.532 -2.584 5.817 1.00 0.55 H new ATOM 0 HB2 LEU A 52 4.990 -0.389 3.805 1.00 0.61 H new ATOM 0 HB3 LEU A 52 5.910 -1.850 3.505 1.00 0.61 H new ATOM 0 HG LEU A 52 2.972 -1.717 4.250 1.00 0.76 H new ATOM 0 HD11 LEU A 52 2.564 -2.551 1.991 1.00 0.87 H new ATOM 0 HD12 LEU A 52 3.365 -0.962 1.992 1.00 0.87 H new ATOM 0 HD13 LEU A 52 4.305 -2.432 1.641 1.00 0.87 H new ATOM 0 HD21 LEU A 52 2.950 -4.141 3.775 1.00 0.93 H new ATOM 0 HD22 LEU A 52 4.714 -4.098 3.536 1.00 0.93 H new ATOM 0 HD23 LEU A 52 4.023 -3.735 5.136 1.00 0.93 H new ATOM 779 N GLU A 53 6.737 0.387 6.309 1.00 0.45 N ATOM 780 CA GLU A 53 7.944 1.066 6.764 1.00 0.44 C ATOM 781 C GLU A 53 8.524 0.324 7.941 1.00 0.46 C ATOM 782 O GLU A 53 9.685 -0.065 7.922 1.00 0.50 O ATOM 783 CB GLU A 53 7.694 2.520 7.162 1.00 0.52 C ATOM 784 CG GLU A 53 7.267 3.431 6.037 1.00 0.44 C ATOM 785 CD GLU A 53 7.241 4.870 6.476 1.00 0.45 C ATOM 786 OE1 GLU A 53 8.284 5.550 6.424 1.00 0.45 O ATOM 787 OE2 GLU A 53 6.153 5.350 6.861 1.00 0.57 O ATOM 0 H GLU A 53 5.895 0.962 6.332 1.00 0.45 H new ATOM 0 HA GLU A 53 8.641 1.073 5.926 1.00 0.44 H new ATOM 0 HB2 GLU A 53 6.927 2.541 7.936 1.00 0.52 H new ATOM 0 HB3 GLU A 53 8.606 2.920 7.606 1.00 0.52 H new ATOM 0 HG2 GLU A 53 7.951 3.318 5.196 1.00 0.44 H new ATOM 0 HG3 GLU A 53 6.278 3.138 5.685 1.00 0.44 H new ATOM 794 N SER A 54 7.687 0.085 8.930 1.00 0.49 N ATOM 795 CA SER A 54 8.069 -0.644 10.115 1.00 0.56 C ATOM 796 C SER A 54 8.462 -2.088 9.766 1.00 0.55 C ATOM 797 O SER A 54 9.497 -2.592 10.208 1.00 0.67 O ATOM 798 CB SER A 54 6.901 -0.639 11.116 1.00 0.67 C ATOM 799 OG SER A 54 7.192 -1.424 12.264 1.00 1.36 O ATOM 0 H SER A 54 6.715 0.395 8.931 1.00 0.49 H new ATOM 0 HA SER A 54 8.935 -0.158 10.563 1.00 0.56 H new ATOM 0 HB2 SER A 54 6.686 0.385 11.420 1.00 0.67 H new ATOM 0 HB3 SER A 54 6.003 -1.022 10.631 1.00 0.67 H new ATOM 0 HG SER A 54 6.430 -1.398 12.880 1.00 1.36 H new ATOM 805 N ARG A 55 7.647 -2.711 8.947 1.00 0.52 N ATOM 806 CA ARG A 55 7.778 -4.113 8.567 1.00 0.57 C ATOM 807 C ARG A 55 9.085 -4.416 7.808 1.00 0.54 C ATOM 808 O ARG A 55 9.709 -5.444 8.044 1.00 0.65 O ATOM 809 CB ARG A 55 6.527 -4.480 7.757 1.00 0.67 C ATOM 810 CG ARG A 55 6.378 -5.890 7.226 1.00 0.77 C ATOM 811 CD ARG A 55 4.969 -6.015 6.660 1.00 0.96 C ATOM 812 NE ARG A 55 4.700 -7.227 5.881 1.00 1.60 N ATOM 813 CZ ARG A 55 3.556 -7.929 5.963 1.00 2.10 C ATOM 814 NH1 ARG A 55 2.691 -7.700 6.953 1.00 1.89 N ATOM 815 NH2 ARG A 55 3.280 -8.851 5.072 1.00 3.10 N ATOM 0 H ARG A 55 6.849 -2.250 8.510 1.00 0.52 H new ATOM 0 HA ARG A 55 7.845 -4.732 9.462 1.00 0.57 H new ATOM 0 HB2 ARG A 55 5.659 -4.271 8.382 1.00 0.67 H new ATOM 0 HB3 ARG A 55 6.477 -3.802 6.905 1.00 0.67 H new ATOM 0 HG2 ARG A 55 7.121 -6.090 6.454 1.00 0.77 H new ATOM 0 HG3 ARG A 55 6.539 -6.619 8.020 1.00 0.77 H new ATOM 0 HD2 ARG A 55 4.260 -5.973 7.487 1.00 0.96 H new ATOM 0 HD3 ARG A 55 4.773 -5.149 6.028 1.00 0.96 H new ATOM 0 HE ARG A 55 5.422 -7.557 5.240 1.00 1.60 H new ATOM 0 HH11 ARG A 55 2.895 -6.988 7.654 1.00 1.89 H new ATOM 0 HH12 ARG A 55 1.825 -8.237 7.008 1.00 1.89 H new ATOM 0 HH21 ARG A 55 3.934 -9.038 4.312 1.00 3.10 H new ATOM 0 HH22 ARG A 55 2.411 -9.381 5.139 1.00 3.10 H new ATOM 829 N TYR A 56 9.512 -3.529 6.927 1.00 0.50 N ATOM 830 CA TYR A 56 10.703 -3.818 6.131 1.00 0.57 C ATOM 831 C TYR A 56 11.888 -2.921 6.428 1.00 0.59 C ATOM 832 O TYR A 56 13.027 -3.286 6.141 1.00 0.73 O ATOM 833 CB TYR A 56 10.375 -3.829 4.638 1.00 0.65 C ATOM 834 CG TYR A 56 9.369 -4.887 4.309 1.00 0.72 C ATOM 835 CD1 TYR A 56 9.719 -6.220 4.390 1.00 0.89 C ATOM 836 CD2 TYR A 56 8.054 -4.566 4.001 1.00 0.76 C ATOM 837 CE1 TYR A 56 8.804 -7.205 4.165 1.00 1.03 C ATOM 838 CE2 TYR A 56 7.121 -5.556 3.794 1.00 0.91 C ATOM 839 CZ TYR A 56 7.507 -6.875 3.875 1.00 1.03 C ATOM 840 OH TYR A 56 6.581 -7.875 3.733 1.00 1.21 O ATOM 0 H TYR A 56 9.072 -2.627 6.744 1.00 0.50 H new ATOM 0 HA TYR A 56 11.019 -4.817 6.432 1.00 0.57 H new ATOM 0 HB2 TYR A 56 9.990 -2.853 4.341 1.00 0.65 H new ATOM 0 HB3 TYR A 56 11.286 -4.000 4.065 1.00 0.65 H new ATOM 0 HD1 TYR A 56 10.736 -6.487 4.636 1.00 0.89 H new ATOM 0 HD2 TYR A 56 7.761 -3.530 3.923 1.00 0.76 H new ATOM 0 HE1 TYR A 56 9.101 -8.242 4.215 1.00 1.03 H new ATOM 0 HE2 TYR A 56 6.096 -5.301 3.570 1.00 0.91 H new ATOM 0 HH TYR A 56 5.861 -7.572 3.141 1.00 1.21 H new ATOM 850 N GLY A 57 11.655 -1.792 7.022 1.00 0.52 N ATOM 851 CA GLY A 57 12.740 -0.884 7.267 1.00 0.56 C ATOM 852 C GLY A 57 12.971 -0.009 6.067 1.00 0.54 C ATOM 853 O GLY A 57 14.033 -0.065 5.430 1.00 0.68 O ATOM 0 H GLY A 57 10.740 -1.477 7.343 1.00 0.52 H new ATOM 0 HA2 GLY A 57 12.517 -0.267 8.138 1.00 0.56 H new ATOM 0 HA3 GLY A 57 13.647 -1.444 7.497 1.00 0.56 H new ATOM 857 N VAL A 58 11.959 0.756 5.739 1.00 0.47 N ATOM 858 CA VAL A 58 11.977 1.679 4.616 1.00 0.44 C ATOM 859 C VAL A 58 11.493 3.030 5.077 1.00 0.42 C ATOM 860 O VAL A 58 11.119 3.181 6.242 1.00 0.44 O ATOM 861 CB VAL A 58 11.157 1.205 3.370 1.00 0.46 C ATOM 862 CG1 VAL A 58 11.771 -0.029 2.753 1.00 0.55 C ATOM 863 CG2 VAL A 58 9.700 0.944 3.728 1.00 0.43 C ATOM 0 H VAL A 58 11.078 0.759 6.253 1.00 0.47 H new ATOM 0 HA VAL A 58 13.011 1.729 4.276 1.00 0.44 H new ATOM 0 HB VAL A 58 11.188 2.012 2.638 1.00 0.46 H new ATOM 0 HG11 VAL A 58 11.181 -0.336 1.890 1.00 0.55 H new ATOM 0 HG12 VAL A 58 12.790 0.191 2.436 1.00 0.55 H new ATOM 0 HG13 VAL A 58 11.786 -0.834 3.487 1.00 0.55 H new ATOM 0 HG21 VAL A 58 9.160 0.617 2.840 1.00 0.43 H new ATOM 0 HG22 VAL A 58 9.646 0.168 4.492 1.00 0.43 H new ATOM 0 HG23 VAL A 58 9.249 1.860 4.109 1.00 0.43 H new ATOM 873 N SER A 59 11.504 4.004 4.211 1.00 0.43 N ATOM 874 CA SER A 59 11.084 5.324 4.565 1.00 0.48 C ATOM 875 C SER A 59 10.173 5.886 3.487 1.00 0.43 C ATOM 876 O SER A 59 10.616 6.243 2.390 1.00 0.49 O ATOM 877 CB SER A 59 12.311 6.201 4.787 1.00 0.65 C ATOM 878 OG SER A 59 13.150 5.615 5.785 1.00 1.28 O ATOM 0 H SER A 59 11.805 3.902 3.242 1.00 0.43 H new ATOM 0 HA SER A 59 10.513 5.299 5.493 1.00 0.48 H new ATOM 0 HB2 SER A 59 12.863 6.313 3.854 1.00 0.65 H new ATOM 0 HB3 SER A 59 12.004 7.200 5.097 1.00 0.65 H new ATOM 0 HG SER A 59 13.938 6.181 5.923 1.00 1.28 H new ATOM 884 N ILE A 60 8.910 5.925 3.789 1.00 0.39 N ATOM 885 CA ILE A 60 7.915 6.381 2.865 1.00 0.38 C ATOM 886 C ILE A 60 7.370 7.717 3.338 1.00 0.41 C ATOM 887 O ILE A 60 6.997 7.863 4.505 1.00 0.45 O ATOM 888 CB ILE A 60 6.737 5.357 2.740 1.00 0.37 C ATOM 889 CG1 ILE A 60 7.244 3.971 2.286 1.00 0.45 C ATOM 890 CG2 ILE A 60 5.652 5.869 1.787 1.00 0.38 C ATOM 891 CD1 ILE A 60 7.916 3.956 0.923 1.00 0.82 C ATOM 0 H ILE A 60 8.537 5.638 4.694 1.00 0.39 H new ATOM 0 HA ILE A 60 8.381 6.484 1.885 1.00 0.38 H new ATOM 0 HB ILE A 60 6.296 5.250 3.731 1.00 0.37 H new ATOM 0 HG12 ILE A 60 7.949 3.596 3.028 1.00 0.45 H new ATOM 0 HG13 ILE A 60 6.402 3.279 2.269 1.00 0.45 H new ATOM 0 HG21 ILE A 60 4.849 5.135 1.722 1.00 0.38 H new ATOM 0 HG22 ILE A 60 5.253 6.811 2.162 1.00 0.38 H new ATOM 0 HG23 ILE A 60 6.081 6.025 0.797 1.00 0.38 H new ATOM 0 HD11 ILE A 60 8.239 2.942 0.688 1.00 0.82 H new ATOM 0 HD12 ILE A 60 7.210 4.297 0.166 1.00 0.82 H new ATOM 0 HD13 ILE A 60 8.781 4.619 0.937 1.00 0.82 H new ATOM 903 N PRO A 61 7.383 8.734 2.475 1.00 0.48 N ATOM 904 CA PRO A 61 6.764 9.998 2.787 1.00 0.55 C ATOM 905 C PRO A 61 5.249 9.819 2.779 1.00 0.49 C ATOM 906 O PRO A 61 4.655 9.516 1.734 1.00 0.43 O ATOM 907 CB PRO A 61 7.221 10.936 1.658 1.00 0.66 C ATOM 908 CG PRO A 61 8.300 10.192 0.940 1.00 0.70 C ATOM 909 CD PRO A 61 8.008 8.739 1.150 1.00 0.58 C ATOM 0 HA PRO A 61 7.037 10.391 3.766 1.00 0.55 H new ATOM 0 HB2 PRO A 61 6.396 11.176 0.988 1.00 0.66 H new ATOM 0 HB3 PRO A 61 7.592 11.880 2.057 1.00 0.66 H new ATOM 0 HG2 PRO A 61 8.305 10.440 -0.121 1.00 0.70 H new ATOM 0 HG3 PRO A 61 9.282 10.453 1.333 1.00 0.70 H new ATOM 0 HD2 PRO A 61 7.341 8.344 0.384 1.00 0.58 H new ATOM 0 HD3 PRO A 61 8.915 8.134 1.126 1.00 0.58 H new ATOM 917 N ASP A 62 4.658 9.971 3.948 1.00 0.57 N ATOM 918 CA ASP A 62 3.222 9.752 4.206 1.00 0.56 C ATOM 919 C ASP A 62 2.354 10.439 3.174 1.00 0.48 C ATOM 920 O ASP A 62 1.467 9.821 2.589 1.00 0.46 O ATOM 921 CB ASP A 62 2.824 10.264 5.604 1.00 0.71 C ATOM 922 CG ASP A 62 3.595 9.627 6.734 1.00 1.23 C ATOM 923 OD1 ASP A 62 3.274 8.491 7.139 1.00 1.98 O ATOM 924 OD2 ASP A 62 4.538 10.264 7.267 1.00 1.52 O ATOM 0 H ASP A 62 5.169 10.260 4.782 1.00 0.57 H new ATOM 0 HA ASP A 62 3.059 8.676 4.148 1.00 0.56 H new ATOM 0 HB2 ASP A 62 2.972 11.343 5.640 1.00 0.71 H new ATOM 0 HB3 ASP A 62 1.760 10.083 5.757 1.00 0.71 H new ATOM 929 N ASP A 63 2.667 11.698 2.901 1.00 0.52 N ATOM 930 CA ASP A 63 1.897 12.537 1.957 1.00 0.56 C ATOM 931 C ASP A 63 1.786 11.923 0.549 1.00 0.50 C ATOM 932 O ASP A 63 0.813 12.155 -0.161 1.00 0.60 O ATOM 933 CB ASP A 63 2.437 13.993 1.894 1.00 0.71 C ATOM 934 CG ASP A 63 3.875 14.135 1.398 1.00 1.56 C ATOM 935 OD1 ASP A 63 4.824 13.974 2.210 1.00 2.31 O ATOM 936 OD2 ASP A 63 4.088 14.468 0.208 1.00 2.20 O ATOM 0 H ASP A 63 3.462 12.179 3.322 1.00 0.52 H new ATOM 0 HA ASP A 63 0.885 12.574 2.360 1.00 0.56 H new ATOM 0 HB2 ASP A 63 1.786 14.577 1.243 1.00 0.71 H new ATOM 0 HB3 ASP A 63 2.368 14.432 2.889 1.00 0.71 H new ATOM 941 N VAL A 64 2.743 11.095 0.190 1.00 0.46 N ATOM 942 CA VAL A 64 2.767 10.438 -1.110 1.00 0.48 C ATOM 943 C VAL A 64 1.712 9.331 -1.164 1.00 0.42 C ATOM 944 O VAL A 64 1.070 9.114 -2.194 1.00 0.46 O ATOM 945 CB VAL A 64 4.157 9.824 -1.365 1.00 0.54 C ATOM 946 CG1 VAL A 64 4.209 9.079 -2.703 1.00 0.64 C ATOM 947 CG2 VAL A 64 5.223 10.902 -1.326 1.00 0.63 C ATOM 0 H VAL A 64 3.532 10.854 0.790 1.00 0.46 H new ATOM 0 HA VAL A 64 2.550 11.182 -1.877 1.00 0.48 H new ATOM 0 HB VAL A 64 4.349 9.100 -0.573 1.00 0.54 H new ATOM 0 HG11 VAL A 64 5.205 8.660 -2.848 1.00 0.64 H new ATOM 0 HG12 VAL A 64 3.474 8.275 -2.700 1.00 0.64 H new ATOM 0 HG13 VAL A 64 3.986 9.772 -3.514 1.00 0.64 H new ATOM 0 HG21 VAL A 64 6.200 10.454 -1.508 1.00 0.63 H new ATOM 0 HG22 VAL A 64 5.016 11.646 -2.095 1.00 0.63 H new ATOM 0 HG23 VAL A 64 5.220 11.381 -0.347 1.00 0.63 H new ATOM 957 N ALA A 65 1.498 8.670 -0.035 1.00 0.45 N ATOM 958 CA ALA A 65 0.549 7.563 0.048 1.00 0.46 C ATOM 959 C ALA A 65 -0.875 8.061 -0.123 1.00 0.44 C ATOM 960 O ALA A 65 -1.765 7.315 -0.477 1.00 0.51 O ATOM 961 CB ALA A 65 0.698 6.818 1.355 1.00 0.56 C ATOM 0 H ALA A 65 1.971 8.881 0.843 1.00 0.45 H new ATOM 0 HA ALA A 65 0.770 6.870 -0.764 1.00 0.46 H new ATOM 0 HB1 ALA A 65 -0.020 5.999 1.391 1.00 0.56 H new ATOM 0 HB2 ALA A 65 1.709 6.418 1.432 1.00 0.56 H new ATOM 0 HB3 ALA A 65 0.513 7.499 2.185 1.00 0.56 H new ATOM 967 N GLY A 66 -1.071 9.341 0.083 1.00 0.48 N ATOM 968 CA GLY A 66 -2.371 9.916 -0.110 1.00 0.57 C ATOM 969 C GLY A 66 -2.642 10.214 -1.572 1.00 0.58 C ATOM 970 O GLY A 66 -3.710 10.708 -1.932 1.00 0.91 O ATOM 0 H GLY A 66 -0.349 9.997 0.382 1.00 0.48 H new ATOM 0 HA2 GLY A 66 -3.131 9.233 0.269 1.00 0.57 H new ATOM 0 HA3 GLY A 66 -2.452 10.836 0.470 1.00 0.57 H new ATOM 974 N ARG A 67 -1.679 9.899 -2.419 1.00 0.43 N ATOM 975 CA ARG A 67 -1.753 10.199 -3.835 1.00 0.48 C ATOM 976 C ARG A 67 -1.541 8.937 -4.678 1.00 0.45 C ATOM 977 O ARG A 67 -1.312 9.010 -5.894 1.00 0.63 O ATOM 978 CB ARG A 67 -0.687 11.244 -4.157 1.00 0.59 C ATOM 979 CG ARG A 67 -0.858 12.516 -3.347 1.00 1.35 C ATOM 980 CD ARG A 67 0.322 13.445 -3.468 1.00 1.46 C ATOM 981 NE ARG A 67 0.192 14.565 -2.537 1.00 2.35 N ATOM 982 CZ ARG A 67 1.157 15.029 -1.752 1.00 2.83 C ATOM 983 NH1 ARG A 67 2.412 14.603 -1.905 1.00 2.42 N ATOM 984 NH2 ARG A 67 0.865 15.969 -0.854 1.00 3.92 N ATOM 0 H ARG A 67 -0.819 9.425 -2.141 1.00 0.43 H new ATOM 0 HA ARG A 67 -2.743 10.585 -4.076 1.00 0.48 H new ATOM 0 HB2 ARG A 67 0.300 10.824 -3.963 1.00 0.59 H new ATOM 0 HB3 ARG A 67 -0.728 11.485 -5.219 1.00 0.59 H new ATOM 0 HG2 ARG A 67 -1.758 13.034 -3.677 1.00 1.35 H new ATOM 0 HG3 ARG A 67 -1.006 12.257 -2.298 1.00 1.35 H new ATOM 0 HD2 ARG A 67 1.243 12.900 -3.263 1.00 1.46 H new ATOM 0 HD3 ARG A 67 0.393 13.820 -4.489 1.00 1.46 H new ATOM 0 HE ARG A 67 -0.715 15.028 -2.486 1.00 2.35 H new ATOM 0 HH11 ARG A 67 2.634 13.918 -2.628 1.00 2.42 H new ATOM 0 HH12 ARG A 67 3.150 14.962 -1.300 1.00 2.42 H new ATOM 0 HH21 ARG A 67 -0.089 16.322 -0.777 1.00 3.92 H new ATOM 0 HH22 ARG A 67 1.595 16.336 -0.244 1.00 3.92 H new ATOM 998 N VAL A 68 -1.625 7.782 -4.046 1.00 0.39 N ATOM 999 CA VAL A 68 -1.468 6.536 -4.766 1.00 0.38 C ATOM 1000 C VAL A 68 -2.815 6.088 -5.344 1.00 0.43 C ATOM 1001 O VAL A 68 -3.765 5.801 -4.616 1.00 0.48 O ATOM 1002 CB VAL A 68 -0.778 5.408 -3.920 1.00 0.34 C ATOM 1003 CG1 VAL A 68 0.648 5.803 -3.575 1.00 0.37 C ATOM 1004 CG2 VAL A 68 -1.541 5.077 -2.649 1.00 0.36 C ATOM 0 H VAL A 68 -1.799 7.682 -3.046 1.00 0.39 H new ATOM 0 HA VAL A 68 -0.782 6.724 -5.592 1.00 0.38 H new ATOM 0 HB VAL A 68 -0.774 4.511 -4.539 1.00 0.34 H new ATOM 0 HG11 VAL A 68 1.113 5.011 -2.988 1.00 0.37 H new ATOM 0 HG12 VAL A 68 1.215 5.956 -4.493 1.00 0.37 H new ATOM 0 HG13 VAL A 68 0.640 6.726 -2.996 1.00 0.37 H new ATOM 0 HG21 VAL A 68 -1.018 4.291 -2.105 1.00 0.36 H new ATOM 0 HG22 VAL A 68 -1.610 5.967 -2.024 1.00 0.36 H new ATOM 0 HG23 VAL A 68 -2.544 4.735 -2.905 1.00 0.36 H new ATOM 1014 N ASP A 69 -2.902 6.176 -6.658 1.00 0.51 N ATOM 1015 CA ASP A 69 -4.096 5.816 -7.429 1.00 0.65 C ATOM 1016 C ASP A 69 -4.554 4.404 -7.177 1.00 0.52 C ATOM 1017 O ASP A 69 -5.669 4.165 -6.697 1.00 0.58 O ATOM 1018 CB ASP A 69 -3.820 5.936 -8.928 1.00 0.86 C ATOM 1019 CG ASP A 69 -3.663 7.336 -9.409 1.00 1.39 C ATOM 1020 OD1 ASP A 69 -2.549 7.891 -9.317 1.00 2.20 O ATOM 1021 OD2 ASP A 69 -4.646 7.896 -9.926 1.00 1.44 O ATOM 0 H ASP A 69 -2.132 6.506 -7.240 1.00 0.51 H new ATOM 0 HA ASP A 69 -4.874 6.507 -7.105 1.00 0.65 H new ATOM 0 HB2 ASP A 69 -2.914 5.378 -9.165 1.00 0.86 H new ATOM 0 HB3 ASP A 69 -4.637 5.465 -9.475 1.00 0.86 H new ATOM 1026 N THR A 70 -3.711 3.486 -7.540 1.00 0.42 N ATOM 1027 CA THR A 70 -3.997 2.093 -7.481 1.00 0.34 C ATOM 1028 C THR A 70 -3.021 1.409 -6.536 1.00 0.30 C ATOM 1029 O THR A 70 -1.981 2.002 -6.179 1.00 0.33 O ATOM 1030 CB THR A 70 -3.817 1.511 -8.898 1.00 0.40 C ATOM 1031 OG1 THR A 70 -2.525 1.927 -9.418 1.00 0.51 O ATOM 1032 CG2 THR A 70 -4.919 1.989 -9.828 1.00 0.48 C ATOM 0 H THR A 70 -2.778 3.696 -7.895 1.00 0.42 H new ATOM 0 HA THR A 70 -5.014 1.932 -7.122 1.00 0.34 H new ATOM 0 HB THR A 70 -3.869 0.424 -8.841 1.00 0.40 H new ATOM 0 HG1 THR A 70 -2.401 1.560 -10.318 1.00 0.51 H new ATOM 0 HG21 THR A 70 -4.768 1.564 -10.820 1.00 0.48 H new ATOM 0 HG22 THR A 70 -5.886 1.670 -9.440 1.00 0.48 H new ATOM 0 HG23 THR A 70 -4.895 3.077 -9.892 1.00 0.48 H new ATOM 1040 N PRO A 71 -3.324 0.170 -6.082 1.00 0.31 N ATOM 1041 CA PRO A 71 -2.398 -0.624 -5.289 1.00 0.33 C ATOM 1042 C PRO A 71 -1.098 -0.834 -6.044 1.00 0.32 C ATOM 1043 O PRO A 71 -0.058 -0.948 -5.442 1.00 0.34 O ATOM 1044 CB PRO A 71 -3.132 -1.949 -5.091 1.00 0.38 C ATOM 1045 CG PRO A 71 -4.559 -1.575 -5.181 1.00 0.40 C ATOM 1046 CD PRO A 71 -4.617 -0.518 -6.238 1.00 0.35 C ATOM 0 HA PRO A 71 -2.129 -0.149 -4.346 1.00 0.33 H new ATOM 0 HB2 PRO A 71 -2.859 -2.676 -5.856 1.00 0.38 H new ATOM 0 HB3 PRO A 71 -2.896 -2.398 -4.126 1.00 0.38 H new ATOM 0 HG2 PRO A 71 -5.176 -2.433 -5.447 1.00 0.40 H new ATOM 0 HG3 PRO A 71 -4.929 -1.200 -4.227 1.00 0.40 H new ATOM 0 HD2 PRO A 71 -4.729 -0.947 -7.234 1.00 0.35 H new ATOM 0 HD3 PRO A 71 -5.457 0.160 -6.087 1.00 0.35 H new ATOM 1054 N ARG A 72 -1.180 -0.844 -7.383 1.00 0.34 N ATOM 1055 CA ARG A 72 -0.006 -0.946 -8.246 1.00 0.39 C ATOM 1056 C ARG A 72 0.937 0.242 -7.989 1.00 0.32 C ATOM 1057 O ARG A 72 2.143 0.067 -7.880 1.00 0.31 O ATOM 1058 CB ARG A 72 -0.434 -0.980 -9.730 1.00 0.52 C ATOM 1059 CG ARG A 72 0.722 -0.986 -10.740 1.00 0.93 C ATOM 1060 CD ARG A 72 1.609 -2.220 -10.609 1.00 1.15 C ATOM 1061 NE ARG A 72 0.899 -3.466 -10.933 1.00 1.31 N ATOM 1062 CZ ARG A 72 1.384 -4.706 -10.704 1.00 1.78 C ATOM 1063 NH1 ARG A 72 2.587 -4.868 -10.155 1.00 2.53 N ATOM 1064 NH2 ARG A 72 0.668 -5.772 -11.044 1.00 1.99 N ATOM 0 H ARG A 72 -2.062 -0.782 -7.892 1.00 0.34 H new ATOM 0 HA ARG A 72 0.522 -1.872 -8.017 1.00 0.39 H new ATOM 0 HB2 ARG A 72 -1.046 -1.867 -9.896 1.00 0.52 H new ATOM 0 HB3 ARG A 72 -1.066 -0.115 -9.930 1.00 0.52 H new ATOM 0 HG2 ARG A 72 0.317 -0.940 -11.751 1.00 0.93 H new ATOM 0 HG3 ARG A 72 1.328 -0.091 -10.599 1.00 0.93 H new ATOM 0 HD2 ARG A 72 2.470 -2.115 -11.269 1.00 1.15 H new ATOM 0 HD3 ARG A 72 1.993 -2.280 -9.591 1.00 1.15 H new ATOM 0 HE ARG A 72 -0.024 -3.389 -11.360 1.00 1.31 H new ATOM 0 HH11 ARG A 72 3.147 -4.053 -9.905 1.00 2.53 H new ATOM 0 HH12 ARG A 72 2.948 -5.807 -9.985 1.00 2.53 H new ATOM 0 HH21 ARG A 72 -0.248 -5.654 -11.478 1.00 1.99 H new ATOM 0 HH22 ARG A 72 1.034 -6.708 -10.871 1.00 1.99 H new ATOM 1078 N GLU A 73 0.359 1.429 -7.851 1.00 0.31 N ATOM 1079 CA GLU A 73 1.119 2.654 -7.600 1.00 0.32 C ATOM 1080 C GLU A 73 1.801 2.576 -6.218 1.00 0.26 C ATOM 1081 O GLU A 73 2.991 2.886 -6.071 1.00 0.30 O ATOM 1082 CB GLU A 73 0.167 3.867 -7.672 1.00 0.45 C ATOM 1083 CG GLU A 73 0.840 5.224 -7.544 1.00 0.53 C ATOM 1084 CD GLU A 73 1.827 5.490 -8.655 1.00 1.09 C ATOM 1085 OE1 GLU A 73 1.397 5.848 -9.760 1.00 1.51 O ATOM 1086 OE2 GLU A 73 3.046 5.342 -8.438 1.00 1.86 O ATOM 0 H GLU A 73 -0.649 1.573 -7.909 1.00 0.31 H new ATOM 0 HA GLU A 73 1.895 2.768 -8.357 1.00 0.32 H new ATOM 0 HB2 GLU A 73 -0.369 3.833 -8.621 1.00 0.45 H new ATOM 0 HB3 GLU A 73 -0.578 3.772 -6.882 1.00 0.45 H new ATOM 0 HG2 GLU A 73 0.079 6.004 -7.545 1.00 0.53 H new ATOM 0 HG3 GLU A 73 1.354 5.281 -6.585 1.00 0.53 H new ATOM 1093 N LEU A 74 1.043 2.126 -5.228 1.00 0.25 N ATOM 1094 CA LEU A 74 1.541 1.972 -3.857 1.00 0.26 C ATOM 1095 C LEU A 74 2.649 0.895 -3.835 1.00 0.24 C ATOM 1096 O LEU A 74 3.710 1.077 -3.217 1.00 0.27 O ATOM 1097 CB LEU A 74 0.330 1.613 -2.928 1.00 0.29 C ATOM 1098 CG LEU A 74 0.534 1.541 -1.385 1.00 0.33 C ATOM 1099 CD1 LEU A 74 1.306 0.304 -0.949 1.00 1.30 C ATOM 1100 CD2 LEU A 74 1.208 2.806 -0.863 1.00 1.14 C ATOM 0 H LEU A 74 0.066 1.856 -5.346 1.00 0.25 H new ATOM 0 HA LEU A 74 1.986 2.896 -3.488 1.00 0.26 H new ATOM 0 HB2 LEU A 74 -0.455 2.345 -3.119 1.00 0.29 H new ATOM 0 HB3 LEU A 74 -0.052 0.645 -3.251 1.00 0.29 H new ATOM 0 HG LEU A 74 -0.461 1.465 -0.945 1.00 0.33 H new ATOM 0 HD11 LEU A 74 1.417 0.308 0.135 1.00 1.30 H new ATOM 0 HD12 LEU A 74 0.763 -0.590 -1.255 1.00 1.30 H new ATOM 0 HD13 LEU A 74 2.291 0.307 -1.415 1.00 1.30 H new ATOM 0 HD21 LEU A 74 1.339 2.730 0.216 1.00 1.14 H new ATOM 0 HD22 LEU A 74 2.182 2.922 -1.339 1.00 1.14 H new ATOM 0 HD23 LEU A 74 0.586 3.671 -1.093 1.00 1.14 H new ATOM 1112 N LEU A 75 2.387 -0.188 -4.546 1.00 0.22 N ATOM 1113 CA LEU A 75 3.285 -1.324 -4.686 1.00 0.24 C ATOM 1114 C LEU A 75 4.617 -0.874 -5.268 1.00 0.23 C ATOM 1115 O LEU A 75 5.673 -1.125 -4.685 1.00 0.25 O ATOM 1116 CB LEU A 75 2.627 -2.359 -5.619 1.00 0.28 C ATOM 1117 CG LEU A 75 3.348 -3.680 -5.822 1.00 0.36 C ATOM 1118 CD1 LEU A 75 3.457 -4.411 -4.515 1.00 0.42 C ATOM 1119 CD2 LEU A 75 2.611 -4.529 -6.834 1.00 0.47 C ATOM 0 H LEU A 75 1.514 -0.306 -5.060 1.00 0.22 H new ATOM 0 HA LEU A 75 3.470 -1.768 -3.708 1.00 0.24 H new ATOM 0 HB2 LEU A 75 1.631 -2.576 -5.232 1.00 0.28 H new ATOM 0 HB3 LEU A 75 2.495 -1.895 -6.596 1.00 0.28 H new ATOM 0 HG LEU A 75 4.351 -3.479 -6.200 1.00 0.36 H new ATOM 0 HD11 LEU A 75 3.975 -5.357 -4.670 1.00 0.42 H new ATOM 0 HD12 LEU A 75 4.016 -3.803 -3.804 1.00 0.42 H new ATOM 0 HD13 LEU A 75 2.459 -4.604 -4.122 1.00 0.42 H new ATOM 0 HD21 LEU A 75 3.139 -5.473 -6.970 1.00 0.47 H new ATOM 0 HD22 LEU A 75 1.600 -4.726 -6.476 1.00 0.47 H new ATOM 0 HD23 LEU A 75 2.562 -4.000 -7.786 1.00 0.47 H new ATOM 1131 N ASP A 76 4.544 -0.171 -6.395 1.00 0.24 N ATOM 1132 CA ASP A 76 5.726 0.319 -7.107 1.00 0.30 C ATOM 1133 C ASP A 76 6.580 1.212 -6.226 1.00 0.28 C ATOM 1134 O ASP A 76 7.812 1.073 -6.205 1.00 0.31 O ATOM 1135 CB ASP A 76 5.331 1.063 -8.382 1.00 0.40 C ATOM 1136 CG ASP A 76 6.527 1.608 -9.141 1.00 0.57 C ATOM 1137 OD1 ASP A 76 7.269 0.816 -9.767 1.00 0.76 O ATOM 1138 OD2 ASP A 76 6.727 2.835 -9.167 1.00 0.64 O ATOM 0 H ASP A 76 3.662 0.077 -6.843 1.00 0.24 H new ATOM 0 HA ASP A 76 6.319 -0.554 -7.381 1.00 0.30 H new ATOM 0 HB2 ASP A 76 4.771 0.390 -9.031 1.00 0.40 H new ATOM 0 HB3 ASP A 76 4.664 1.886 -8.125 1.00 0.40 H new ATOM 1143 N LEU A 77 5.928 2.105 -5.494 1.00 0.27 N ATOM 1144 CA LEU A 77 6.598 3.015 -4.564 1.00 0.29 C ATOM 1145 C LEU A 77 7.413 2.251 -3.532 1.00 0.28 C ATOM 1146 O LEU A 77 8.636 2.404 -3.449 1.00 0.33 O ATOM 1147 CB LEU A 77 5.562 3.907 -3.846 1.00 0.32 C ATOM 1148 CG LEU A 77 6.060 4.714 -2.623 1.00 0.43 C ATOM 1149 CD1 LEU A 77 7.158 5.707 -2.989 1.00 0.96 C ATOM 1150 CD2 LEU A 77 4.899 5.413 -1.939 1.00 0.63 C ATOM 0 H LEU A 77 4.915 2.222 -5.526 1.00 0.27 H new ATOM 0 HA LEU A 77 7.276 3.640 -5.145 1.00 0.29 H new ATOM 0 HB2 LEU A 77 5.157 4.610 -4.574 1.00 0.32 H new ATOM 0 HB3 LEU A 77 4.736 3.274 -3.521 1.00 0.32 H new ATOM 0 HG LEU A 77 6.502 4.003 -1.925 1.00 0.43 H new ATOM 0 HD11 LEU A 77 7.472 6.247 -2.096 1.00 0.96 H new ATOM 0 HD12 LEU A 77 8.010 5.170 -3.407 1.00 0.96 H new ATOM 0 HD13 LEU A 77 6.778 6.414 -3.726 1.00 0.96 H new ATOM 0 HD21 LEU A 77 5.267 5.976 -1.081 1.00 0.63 H new ATOM 0 HD22 LEU A 77 4.420 6.095 -2.642 1.00 0.63 H new ATOM 0 HD23 LEU A 77 4.175 4.671 -1.602 1.00 0.63 H new ATOM 1162 N ILE A 78 6.747 1.402 -2.792 1.00 0.25 N ATOM 1163 CA ILE A 78 7.385 0.709 -1.706 1.00 0.28 C ATOM 1164 C ILE A 78 8.391 -0.321 -2.197 1.00 0.30 C ATOM 1165 O ILE A 78 9.466 -0.427 -1.636 1.00 0.34 O ATOM 1166 CB ILE A 78 6.356 0.136 -0.707 1.00 0.34 C ATOM 1167 CG1 ILE A 78 5.517 1.308 -0.173 1.00 0.40 C ATOM 1168 CG2 ILE A 78 7.060 -0.597 0.446 1.00 0.40 C ATOM 1169 CD1 ILE A 78 4.449 0.927 0.803 1.00 0.51 C ATOM 0 H ILE A 78 5.761 1.175 -2.923 1.00 0.25 H new ATOM 0 HA ILE A 78 7.966 1.442 -1.147 1.00 0.28 H new ATOM 0 HB ILE A 78 5.715 -0.591 -1.206 1.00 0.34 H new ATOM 0 HG12 ILE A 78 6.185 2.026 0.304 1.00 0.40 H new ATOM 0 HG13 ILE A 78 5.052 1.817 -1.017 1.00 0.40 H new ATOM 0 HG21 ILE A 78 6.314 -0.991 1.136 1.00 0.40 H new ATOM 0 HG22 ILE A 78 7.654 -1.418 0.046 1.00 0.40 H new ATOM 0 HG23 ILE A 78 7.712 0.098 0.975 1.00 0.40 H new ATOM 0 HD11 ILE A 78 3.912 1.820 1.122 1.00 0.51 H new ATOM 0 HD12 ILE A 78 3.753 0.235 0.329 1.00 0.51 H new ATOM 0 HD13 ILE A 78 4.903 0.447 1.670 1.00 0.51 H new ATOM 1181 N ASN A 79 8.079 -1.028 -3.283 1.00 0.34 N ATOM 1182 CA ASN A 79 9.060 -1.971 -3.874 1.00 0.43 C ATOM 1183 C ASN A 79 10.294 -1.241 -4.338 1.00 0.46 C ATOM 1184 O ASN A 79 11.405 -1.762 -4.250 1.00 0.50 O ATOM 1185 CB ASN A 79 8.501 -2.805 -5.035 1.00 0.55 C ATOM 1186 CG ASN A 79 7.567 -3.900 -4.592 1.00 0.62 C ATOM 1187 OD1 ASN A 79 7.666 -4.399 -3.483 1.00 1.33 O ATOM 1188 ND2 ASN A 79 6.697 -4.318 -5.467 1.00 0.84 N ATOM 0 H ASN A 79 7.184 -0.978 -3.769 1.00 0.34 H new ATOM 0 HA ASN A 79 9.309 -2.666 -3.072 1.00 0.43 H new ATOM 0 HB2 ASN A 79 7.974 -2.146 -5.725 1.00 0.55 H new ATOM 0 HB3 ASN A 79 9.331 -3.247 -5.587 1.00 0.55 H new ATOM 0 HD21 ASN A 79 6.069 -5.087 -5.234 1.00 0.84 H new ATOM 0 HD22 ASN A 79 6.644 -3.876 -6.385 1.00 0.84 H new ATOM 1195 N GLY A 80 10.095 -0.018 -4.808 1.00 0.47 N ATOM 1196 CA GLY A 80 11.201 0.814 -5.216 1.00 0.56 C ATOM 1197 C GLY A 80 12.078 1.144 -4.036 1.00 0.55 C ATOM 1198 O GLY A 80 13.309 1.054 -4.114 1.00 0.63 O ATOM 0 H GLY A 80 9.177 0.413 -4.913 1.00 0.47 H new ATOM 0 HA2 GLY A 80 11.786 0.302 -5.979 1.00 0.56 H new ATOM 0 HA3 GLY A 80 10.825 1.733 -5.666 1.00 0.56 H new ATOM 1202 N ALA A 81 11.445 1.499 -2.932 1.00 0.49 N ATOM 1203 CA ALA A 81 12.146 1.789 -1.692 1.00 0.53 C ATOM 1204 C ALA A 81 12.854 0.535 -1.182 1.00 0.50 C ATOM 1205 O ALA A 81 13.998 0.593 -0.771 1.00 0.61 O ATOM 1206 CB ALA A 81 11.180 2.329 -0.645 1.00 0.53 C ATOM 0 H ALA A 81 10.431 1.595 -2.869 1.00 0.49 H new ATOM 0 HA ALA A 81 12.897 2.555 -1.885 1.00 0.53 H new ATOM 0 HB1 ALA A 81 11.723 2.540 0.276 1.00 0.53 H new ATOM 0 HB2 ALA A 81 10.720 3.246 -1.013 1.00 0.53 H new ATOM 0 HB3 ALA A 81 10.405 1.588 -0.448 1.00 0.53 H new ATOM 1212 N LEU A 82 12.165 -0.603 -1.267 1.00 0.42 N ATOM 1213 CA LEU A 82 12.704 -1.913 -0.865 1.00 0.44 C ATOM 1214 C LEU A 82 13.957 -2.264 -1.656 1.00 0.56 C ATOM 1215 O LEU A 82 14.888 -2.854 -1.126 1.00 0.74 O ATOM 1216 CB LEU A 82 11.654 -3.017 -1.066 1.00 0.40 C ATOM 1217 CG LEU A 82 10.408 -2.939 -0.189 1.00 0.38 C ATOM 1218 CD1 LEU A 82 9.403 -3.994 -0.598 1.00 0.45 C ATOM 1219 CD2 LEU A 82 10.782 -3.119 1.260 1.00 0.46 C ATOM 0 H LEU A 82 11.209 -0.648 -1.619 1.00 0.42 H new ATOM 0 HA LEU A 82 12.963 -1.845 0.192 1.00 0.44 H new ATOM 0 HB2 LEU A 82 11.338 -3.002 -2.109 1.00 0.40 H new ATOM 0 HB3 LEU A 82 12.134 -3.980 -0.892 1.00 0.40 H new ATOM 0 HG LEU A 82 9.954 -1.957 -0.321 1.00 0.38 H new ATOM 0 HD11 LEU A 82 8.521 -3.923 0.039 1.00 0.45 H new ATOM 0 HD12 LEU A 82 9.114 -3.838 -1.637 1.00 0.45 H new ATOM 0 HD13 LEU A 82 9.849 -4.983 -0.490 1.00 0.45 H new ATOM 0 HD21 LEU A 82 9.885 -3.062 1.877 1.00 0.46 H new ATOM 0 HD22 LEU A 82 11.254 -4.092 1.396 1.00 0.46 H new ATOM 0 HD23 LEU A 82 11.477 -2.334 1.557 1.00 0.46 H new ATOM 1231 N ALA A 83 13.971 -1.889 -2.924 1.00 0.56 N ATOM 1232 CA ALA A 83 15.106 -2.138 -3.800 1.00 0.71 C ATOM 1233 C ALA A 83 16.340 -1.355 -3.348 1.00 0.84 C ATOM 1234 O ALA A 83 17.473 -1.767 -3.590 1.00 1.00 O ATOM 1235 CB ALA A 83 14.753 -1.795 -5.241 1.00 0.78 C ATOM 0 H ALA A 83 13.196 -1.403 -3.376 1.00 0.56 H new ATOM 0 HA ALA A 83 15.346 -3.200 -3.743 1.00 0.71 H new ATOM 0 HB1 ALA A 83 15.613 -1.987 -5.882 1.00 0.78 H new ATOM 0 HB2 ALA A 83 13.914 -2.410 -5.566 1.00 0.78 H new ATOM 0 HB3 ALA A 83 14.479 -0.742 -5.308 1.00 0.78 H new ATOM 1241 N GLU A 84 16.115 -0.243 -2.681 1.00 0.89 N ATOM 1242 CA GLU A 84 17.198 0.579 -2.194 1.00 1.12 C ATOM 1243 C GLU A 84 17.523 0.204 -0.744 1.00 1.10 C ATOM 1244 O GLU A 84 18.673 0.278 -0.321 1.00 1.37 O ATOM 1245 CB GLU A 84 16.812 2.065 -2.288 1.00 1.34 C ATOM 1246 CG GLU A 84 17.941 3.032 -1.954 1.00 1.96 C ATOM 1247 CD GLU A 84 19.101 2.913 -2.915 1.00 2.48 C ATOM 1248 OE1 GLU A 84 19.992 2.080 -2.688 1.00 3.17 O ATOM 1249 OE2 GLU A 84 19.152 3.665 -3.914 1.00 2.77 O ATOM 0 H GLU A 84 15.184 0.113 -2.463 1.00 0.89 H new ATOM 0 HA GLU A 84 18.082 0.408 -2.808 1.00 1.12 H new ATOM 0 HB2 GLU A 84 16.459 2.273 -3.298 1.00 1.34 H new ATOM 0 HB3 GLU A 84 15.977 2.254 -1.614 1.00 1.34 H new ATOM 0 HG2 GLU A 84 17.560 4.053 -1.973 1.00 1.96 H new ATOM 0 HG3 GLU A 84 18.291 2.842 -0.940 1.00 1.96 H new ATOM 1256 N ALA A 85 16.493 -0.202 -0.012 1.00 1.08 N ATOM 1257 CA ALA A 85 16.570 -0.548 1.406 1.00 1.24 C ATOM 1258 C ALA A 85 17.624 -1.600 1.703 1.00 1.57 C ATOM 1259 O ALA A 85 17.467 -2.784 1.384 1.00 1.86 O ATOM 1260 CB ALA A 85 15.215 -0.994 1.923 1.00 1.36 C ATOM 0 H ALA A 85 15.554 -0.303 -0.397 1.00 1.08 H new ATOM 0 HA ALA A 85 16.874 0.358 1.930 1.00 1.24 H new ATOM 0 HB1 ALA A 85 15.294 -1.247 2.980 1.00 1.36 H new ATOM 0 HB2 ALA A 85 14.493 -0.187 1.796 1.00 1.36 H new ATOM 0 HB3 ALA A 85 14.883 -1.869 1.365 1.00 1.36 H new