USER MOD reduce.3.24.130724 H: found=0, std=0, add=565, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 567 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 42 THR OG1 : rot -83:sc= 1.18 USER MOD Set 1.2: A 51 HIS : no HE2:sc= 0.984 K(o=2.2,f=-5!) USER MOD Single : A 29 GLN :FLIP amide:sc= -0.237 F(o=-1.1,f=-0.24) USER MOD Single : A 30 LYS NZ :NH3+ 154:sc= 1.17 (180deg=0.757) USER MOD Single : A 31 GLN : amide:sc= 0 K(o=0,f=-2.2!) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 ASN : amide:sc= -0.132 K(o=-0.13,f=-3.7!) USER MOD Single : A 44 LYS NZ :NH3+ 169:sc= 0 (180deg=-0.111) USER MOD Single : A 45 THR OG1 : rot -35:sc= 0.0725 USER MOD Single : A 47 SER OG : rot 180:sc= -0.0105 USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 57 MET CE :methyl 167:sc= -1.09 (180deg=-1.89) USER MOD Single : A 65 LYS NZ :NH3+ -159:sc= 1.23 (180deg=-0.0418!) USER MOD Single : A 66 LYS NZ :NH3+ -167:sc= -0.0132 (180deg=-0.18) USER MOD Single : A 73 MET CE :methyl -176:sc= -5.77! (180deg=-5.86!) USER MOD Single : A 74 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 76 TYR OH : rot 180:sc= 0 USER MOD Single : A 83 TYR OH : rot 180:sc= 0 USER MOD Single : A 93 MET CE :methyl -117:sc= -1.31 (180deg=-3.32!) USER MOD Single : A 94 THR OG1 : rot 180:sc= -0.967 USER MOD Single : A 96 LYS NZ :NH3+ -155:sc= -1.02! (180deg=-1.07!) USER MOD Single : A 98 LYS NZ :NH3+ -157:sc= 0 (180deg=-0.24) USER MOD Single : A 99 ASN : amide:sc= -0.421 X(o=-0.42,f=-0.07) USER MOD ----------------------------------------------------------------- ATOM 33 N GLU A 27 17.932 0.441 0.823 1.00 1.84 N ATOM 34 CA GLU A 27 17.404 1.743 0.436 1.00 1.64 C ATOM 35 C GLU A 27 16.910 1.713 -1.004 1.00 1.38 C ATOM 36 O GLU A 27 16.023 2.476 -1.373 1.00 1.18 O ATOM 37 CB GLU A 27 18.462 2.825 0.613 1.00 1.82 C ATOM 38 CG GLU A 27 18.944 2.964 2.045 1.00 2.09 C ATOM 39 CD GLU A 27 17.894 3.507 2.979 1.00 2.19 C ATOM 40 OE1 GLU A 27 17.471 4.667 2.806 1.00 2.50 O ATOM 41 OE2 GLU A 27 17.487 2.773 3.900 1.00 2.66 O ATOM 0 HA GLU A 27 16.561 1.977 1.086 1.00 1.64 H new ATOM 0 HB2 GLU A 27 19.313 2.600 -0.029 1.00 1.82 H new ATOM 0 HB3 GLU A 27 18.055 3.780 0.280 1.00 1.82 H new ATOM 0 HG2 GLU A 27 19.272 1.989 2.406 1.00 2.09 H new ATOM 0 HG3 GLU A 27 19.813 3.621 2.066 1.00 2.09 H new ATOM 48 N GLU A 28 17.475 0.817 -1.811 1.00 1.45 N ATOM 49 CA GLU A 28 16.991 0.615 -3.175 1.00 1.33 C ATOM 50 C GLU A 28 15.540 0.148 -3.135 1.00 1.15 C ATOM 51 O GLU A 28 14.727 0.520 -3.982 1.00 1.01 O ATOM 52 CB GLU A 28 17.852 -0.407 -3.925 1.00 1.59 C ATOM 53 CG GLU A 28 17.880 -1.783 -3.279 1.00 1.83 C ATOM 54 CD GLU A 28 18.495 -2.836 -4.173 1.00 2.29 C ATOM 55 OE1 GLU A 28 19.739 -2.944 -4.199 1.00 2.57 O ATOM 56 OE2 GLU A 28 17.742 -3.565 -4.849 1.00 2.53 O ATOM 0 H GLU A 28 18.262 0.224 -1.547 1.00 1.45 H new ATOM 0 HA GLU A 28 17.057 1.563 -3.709 1.00 1.33 H new ATOM 0 HB2 GLU A 28 17.479 -0.503 -4.945 1.00 1.59 H new ATOM 0 HB3 GLU A 28 18.872 -0.028 -3.993 1.00 1.59 H new ATOM 0 HG2 GLU A 28 18.442 -1.731 -2.347 1.00 1.83 H new ATOM 0 HG3 GLU A 28 16.863 -2.080 -3.022 1.00 1.83 H new ATOM 63 N GLN A 29 15.231 -0.669 -2.131 1.00 1.23 N ATOM 64 CA GLN A 29 13.868 -1.093 -1.872 1.00 1.11 C ATOM 65 C GLN A 29 13.017 0.115 -1.550 1.00 0.88 C ATOM 66 O GLN A 29 11.945 0.312 -2.115 1.00 0.73 O ATOM 67 CB GLN A 29 13.833 -2.072 -0.694 1.00 1.29 C ATOM 68 CG GLN A 29 14.293 -3.478 -1.048 1.00 1.88 C ATOM 69 CD GLN A 29 13.459 -4.118 -2.145 1.00 2.64 C ATOM 70 OE1 GLN A 29 12.179 -3.776 -2.203 1.00 3.15 O flip ATOM 71 NE2 GLN A 29 13.962 -4.922 -2.929 1.00 3.30 N flip ATOM 0 H GLN A 29 15.918 -1.051 -1.481 1.00 1.23 H new ATOM 0 HA GLN A 29 13.477 -1.592 -2.759 1.00 1.11 H new ATOM 0 HB2 GLN A 29 14.463 -1.685 0.107 1.00 1.29 H new ATOM 0 HB3 GLN A 29 12.816 -2.120 -0.304 1.00 1.29 H new ATOM 0 HG2 GLN A 29 15.335 -3.444 -1.365 1.00 1.88 H new ATOM 0 HG3 GLN A 29 14.251 -4.103 -0.156 1.00 1.88 H new ATOM 0 HE21 GLN A 29 14.951 -5.159 -2.852 1.00 3.30 H new ATOM 0 HE22 GLN A 29 13.390 -5.351 -3.656 1.00 3.30 H new ATOM 80 N LYS A 30 13.541 0.938 -0.662 1.00 0.95 N ATOM 81 CA LYS A 30 12.847 2.122 -0.197 1.00 0.92 C ATOM 82 C LYS A 30 12.586 3.108 -1.315 1.00 0.75 C ATOM 83 O LYS A 30 11.522 3.722 -1.357 1.00 0.72 O ATOM 84 CB LYS A 30 13.639 2.762 0.933 1.00 1.20 C ATOM 85 CG LYS A 30 13.316 2.114 2.249 1.00 1.50 C ATOM 86 CD LYS A 30 14.429 2.228 3.264 1.00 1.83 C ATOM 87 CE LYS A 30 14.375 3.562 3.990 1.00 1.97 C ATOM 88 NZ LYS A 30 15.350 3.629 5.106 1.00 2.57 N ATOM 0 H LYS A 30 14.461 0.804 -0.243 1.00 0.95 H new ATOM 0 HA LYS A 30 11.869 1.820 0.178 1.00 0.92 H new ATOM 0 HB2 LYS A 30 14.706 2.671 0.731 1.00 1.20 H new ATOM 0 HB3 LYS A 30 13.413 3.827 0.983 1.00 1.20 H new ATOM 0 HG2 LYS A 30 12.414 2.569 2.658 1.00 1.50 H new ATOM 0 HG3 LYS A 30 13.094 1.060 2.082 1.00 1.50 H new ATOM 0 HD2 LYS A 30 14.352 1.415 3.986 1.00 1.83 H new ATOM 0 HD3 LYS A 30 15.392 2.121 2.765 1.00 1.83 H new ATOM 0 HE2 LYS A 30 14.577 4.367 3.284 1.00 1.97 H new ATOM 0 HE3 LYS A 30 13.369 3.723 4.378 1.00 1.97 H new ATOM 0 HZ1 LYS A 30 15.606 4.621 5.284 1.00 2.57 H new ATOM 0 HZ2 LYS A 30 14.925 3.222 5.963 1.00 2.57 H new ATOM 0 HZ3 LYS A 30 16.204 3.091 4.854 1.00 2.57 H new ATOM 102 N GLN A 31 13.537 3.252 -2.223 1.00 0.77 N ATOM 103 CA GLN A 31 13.365 4.154 -3.346 1.00 0.75 C ATOM 104 C GLN A 31 12.111 3.790 -4.132 1.00 0.64 C ATOM 105 O GLN A 31 11.293 4.653 -4.444 1.00 0.75 O ATOM 106 CB GLN A 31 14.584 4.124 -4.269 1.00 0.87 C ATOM 107 CG GLN A 31 15.841 4.708 -3.649 1.00 1.12 C ATOM 108 CD GLN A 31 16.998 4.746 -4.625 1.00 1.93 C ATOM 109 OE1 GLN A 31 17.798 3.811 -4.701 1.00 2.61 O ATOM 110 NE2 GLN A 31 17.086 5.821 -5.390 1.00 2.55 N ATOM 0 H GLN A 31 14.430 2.759 -2.204 1.00 0.77 H new ATOM 0 HA GLN A 31 13.258 5.164 -2.950 1.00 0.75 H new ATOM 0 HB2 GLN A 31 14.781 3.092 -4.561 1.00 0.87 H new ATOM 0 HB3 GLN A 31 14.351 4.675 -5.180 1.00 0.87 H new ATOM 0 HG2 GLN A 31 15.634 5.718 -3.295 1.00 1.12 H new ATOM 0 HG3 GLN A 31 16.123 4.116 -2.778 1.00 1.12 H new ATOM 0 HE21 GLN A 31 16.403 6.572 -5.295 1.00 2.55 H new ATOM 0 HE22 GLN A 31 17.837 5.899 -6.076 1.00 2.55 H new ATOM 119 N GLU A 32 11.959 2.500 -4.413 1.00 0.58 N ATOM 120 CA GLU A 32 10.787 1.984 -5.114 1.00 0.62 C ATOM 121 C GLU A 32 9.513 2.323 -4.351 1.00 0.56 C ATOM 122 O GLU A 32 8.486 2.662 -4.942 1.00 0.62 O ATOM 123 CB GLU A 32 10.890 0.464 -5.267 1.00 0.77 C ATOM 124 CG GLU A 32 12.084 0.009 -6.082 1.00 1.09 C ATOM 125 CD GLU A 32 11.988 0.434 -7.529 1.00 1.90 C ATOM 126 OE1 GLU A 32 11.269 -0.235 -8.300 1.00 2.03 O ATOM 127 OE2 GLU A 32 12.634 1.434 -7.901 1.00 2.77 O ATOM 0 H GLU A 32 12.642 1.785 -4.163 1.00 0.58 H new ATOM 0 HA GLU A 32 10.749 2.450 -6.099 1.00 0.62 H new ATOM 0 HB2 GLU A 32 10.945 0.012 -4.277 1.00 0.77 H new ATOM 0 HB3 GLU A 32 9.979 0.093 -5.737 1.00 0.77 H new ATOM 0 HG2 GLU A 32 12.996 0.417 -5.646 1.00 1.09 H new ATOM 0 HG3 GLU A 32 12.164 -1.077 -6.029 1.00 1.09 H new ATOM 134 N ILE A 33 9.604 2.239 -3.033 1.00 0.51 N ATOM 135 CA ILE A 33 8.459 2.448 -2.167 1.00 0.51 C ATOM 136 C ILE A 33 7.950 3.890 -2.258 1.00 0.50 C ATOM 137 O ILE A 33 6.759 4.104 -2.459 1.00 0.54 O ATOM 138 CB ILE A 33 8.794 2.076 -0.705 1.00 0.53 C ATOM 139 CG1 ILE A 33 9.350 0.654 -0.650 1.00 0.59 C ATOM 140 CG2 ILE A 33 7.559 2.182 0.175 1.00 0.55 C ATOM 141 CD1 ILE A 33 9.757 0.204 0.733 1.00 0.68 C ATOM 0 H ILE A 33 10.470 2.025 -2.538 1.00 0.51 H new ATOM 0 HA ILE A 33 7.661 1.789 -2.510 1.00 0.51 H new ATOM 0 HB ILE A 33 9.543 2.774 -0.332 1.00 0.53 H new ATOM 0 HG12 ILE A 33 8.598 -0.034 -1.038 1.00 0.59 H new ATOM 0 HG13 ILE A 33 10.214 0.587 -1.311 1.00 0.59 H new ATOM 0 HG21 ILE A 33 7.818 1.916 1.200 1.00 0.55 H new ATOM 0 HG22 ILE A 33 7.181 3.204 0.150 1.00 0.55 H new ATOM 0 HG23 ILE A 33 6.791 1.502 -0.193 1.00 0.55 H new ATOM 0 HD11 ILE A 33 10.141 -0.815 0.686 1.00 0.68 H new ATOM 0 HD12 ILE A 33 10.533 0.866 1.118 1.00 0.68 H new ATOM 0 HD13 ILE A 33 8.892 0.236 1.395 1.00 0.68 H new ATOM 153 N LYS A 34 8.846 4.883 -2.153 1.00 0.53 N ATOM 154 CA LYS A 34 8.420 6.290 -2.282 1.00 0.60 C ATOM 155 C LYS A 34 8.000 6.560 -3.709 1.00 0.54 C ATOM 156 O LYS A 34 7.114 7.368 -3.969 1.00 0.59 O ATOM 157 CB LYS A 34 9.507 7.329 -1.949 1.00 0.76 C ATOM 158 CG LYS A 34 10.764 6.801 -1.300 1.00 1.13 C ATOM 159 CD LYS A 34 10.561 6.547 0.168 1.00 1.13 C ATOM 160 CE LYS A 34 11.756 5.824 0.735 1.00 1.48 C ATOM 161 NZ LYS A 34 12.921 6.731 0.909 1.00 1.85 N ATOM 0 H LYS A 34 9.843 4.748 -1.984 1.00 0.53 H new ATOM 0 HA LYS A 34 7.612 6.403 -1.560 1.00 0.60 H new ATOM 0 HB2 LYS A 34 9.787 7.838 -2.871 1.00 0.76 H new ATOM 0 HB3 LYS A 34 9.071 8.080 -1.290 1.00 0.76 H new ATOM 0 HG2 LYS A 34 11.068 5.877 -1.792 1.00 1.13 H new ATOM 0 HG3 LYS A 34 11.574 7.517 -1.438 1.00 1.13 H new ATOM 0 HD2 LYS A 34 10.414 7.491 0.692 1.00 1.13 H new ATOM 0 HD3 LYS A 34 9.660 5.954 0.322 1.00 1.13 H new ATOM 0 HE2 LYS A 34 11.492 5.384 1.697 1.00 1.48 H new ATOM 0 HE3 LYS A 34 12.031 5.003 0.073 1.00 1.48 H new ATOM 0 HZ1 LYS A 34 13.722 6.196 1.301 1.00 1.85 H new ATOM 0 HZ2 LYS A 34 13.190 7.131 -0.012 1.00 1.85 H new ATOM 0 HZ3 LYS A 34 12.667 7.501 1.560 1.00 1.85 H new ATOM 175 N GLU A 35 8.665 5.890 -4.628 1.00 0.52 N ATOM 176 CA GLU A 35 8.461 6.123 -6.038 1.00 0.58 C ATOM 177 C GLU A 35 7.041 5.749 -6.444 1.00 0.53 C ATOM 178 O GLU A 35 6.397 6.469 -7.208 1.00 0.58 O ATOM 179 CB GLU A 35 9.496 5.343 -6.832 1.00 0.72 C ATOM 180 CG GLU A 35 9.670 5.860 -8.250 1.00 1.17 C ATOM 181 CD GLU A 35 10.894 5.295 -8.932 1.00 1.51 C ATOM 182 OE1 GLU A 35 12.002 5.813 -8.684 1.00 1.97 O ATOM 183 OE2 GLU A 35 10.756 4.346 -9.729 1.00 2.02 O ATOM 0 H GLU A 35 9.358 5.172 -4.417 1.00 0.52 H new ATOM 0 HA GLU A 35 8.588 7.184 -6.255 1.00 0.58 H new ATOM 0 HB2 GLU A 35 10.454 5.390 -6.314 1.00 0.72 H new ATOM 0 HB3 GLU A 35 9.204 4.294 -6.867 1.00 0.72 H new ATOM 0 HG2 GLU A 35 8.785 5.609 -8.835 1.00 1.17 H new ATOM 0 HG3 GLU A 35 9.740 6.948 -8.229 1.00 1.17 H new ATOM 190 N ALA A 36 6.548 4.635 -5.919 1.00 0.47 N ATOM 191 CA ALA A 36 5.157 4.264 -6.117 1.00 0.45 C ATOM 192 C ALA A 36 4.260 5.119 -5.227 1.00 0.39 C ATOM 193 O ALA A 36 3.207 5.591 -5.658 1.00 0.40 O ATOM 194 CB ALA A 36 4.944 2.786 -5.829 1.00 0.52 C ATOM 0 H ALA A 36 7.088 3.978 -5.357 1.00 0.47 H new ATOM 0 HA ALA A 36 4.894 4.443 -7.160 1.00 0.45 H new ATOM 0 HB1 ALA A 36 3.895 2.533 -5.984 1.00 0.52 H new ATOM 0 HB2 ALA A 36 5.564 2.192 -6.500 1.00 0.52 H new ATOM 0 HB3 ALA A 36 5.220 2.573 -4.796 1.00 0.52 H new ATOM 200 N PHE A 37 4.712 5.328 -3.992 1.00 0.38 N ATOM 201 CA PHE A 37 4.028 6.173 -3.012 1.00 0.36 C ATOM 202 C PHE A 37 3.647 7.527 -3.617 1.00 0.37 C ATOM 203 O PHE A 37 2.563 8.055 -3.371 1.00 0.42 O ATOM 204 CB PHE A 37 4.971 6.374 -1.822 1.00 0.37 C ATOM 205 CG PHE A 37 4.340 6.946 -0.595 1.00 0.39 C ATOM 206 CD1 PHE A 37 3.301 6.284 0.027 1.00 0.44 C ATOM 207 CD2 PHE A 37 4.769 8.157 -0.083 1.00 0.52 C ATOM 208 CE1 PHE A 37 2.696 6.814 1.143 1.00 0.52 C ATOM 209 CE2 PHE A 37 4.170 8.695 1.038 1.00 0.61 C ATOM 210 CZ PHE A 37 3.214 7.997 1.707 1.00 0.58 C ATOM 0 H PHE A 37 5.573 4.911 -3.639 1.00 0.38 H new ATOM 0 HA PHE A 37 3.105 5.688 -2.694 1.00 0.36 H new ATOM 0 HB2 PHE A 37 5.416 5.413 -1.567 1.00 0.37 H new ATOM 0 HB3 PHE A 37 5.785 7.030 -2.131 1.00 0.37 H new ATOM 0 HD1 PHE A 37 2.959 5.339 -0.367 1.00 0.44 H new ATOM 0 HD2 PHE A 37 5.579 8.686 -0.564 1.00 0.52 H new ATOM 0 HE1 PHE A 37 1.836 6.330 1.581 1.00 0.52 H new ATOM 0 HE2 PHE A 37 4.462 9.675 1.385 1.00 0.61 H new ATOM 0 HZ PHE A 37 2.854 8.347 2.663 1.00 0.58 H new ATOM 220 N ASP A 38 4.558 8.074 -4.406 1.00 0.39 N ATOM 221 CA ASP A 38 4.338 9.343 -5.089 1.00 0.46 C ATOM 222 C ASP A 38 3.520 9.140 -6.356 1.00 0.44 C ATOM 223 O ASP A 38 2.642 9.940 -6.675 1.00 0.53 O ATOM 224 CB ASP A 38 5.683 9.970 -5.455 1.00 0.57 C ATOM 225 CG ASP A 38 5.540 11.320 -6.134 1.00 1.20 C ATOM 226 OD1 ASP A 38 5.335 12.328 -5.426 1.00 1.20 O ATOM 227 OD2 ASP A 38 5.646 11.379 -7.377 1.00 2.10 O ATOM 0 H ASP A 38 5.469 7.654 -4.592 1.00 0.39 H new ATOM 0 HA ASP A 38 3.789 10.003 -4.418 1.00 0.46 H new ATOM 0 HB2 ASP A 38 6.282 10.085 -4.552 1.00 0.57 H new ATOM 0 HB3 ASP A 38 6.226 9.293 -6.114 1.00 0.57 H new ATOM 232 N LEU A 39 3.820 8.054 -7.062 1.00 0.40 N ATOM 233 CA LEU A 39 3.209 7.756 -8.354 1.00 0.43 C ATOM 234 C LEU A 39 1.691 7.717 -8.277 1.00 0.46 C ATOM 235 O LEU A 39 1.015 8.571 -8.855 1.00 0.55 O ATOM 236 CB LEU A 39 3.764 6.416 -8.887 1.00 0.46 C ATOM 237 CG LEU A 39 3.085 5.791 -10.128 1.00 0.53 C ATOM 238 CD1 LEU A 39 1.975 4.839 -9.727 1.00 1.27 C ATOM 239 CD2 LEU A 39 2.559 6.850 -11.080 1.00 1.09 C ATOM 0 H LEU A 39 4.495 7.354 -6.754 1.00 0.40 H new ATOM 0 HA LEU A 39 3.467 8.560 -9.044 1.00 0.43 H new ATOM 0 HB2 LEU A 39 4.819 6.561 -9.121 1.00 0.46 H new ATOM 0 HB3 LEU A 39 3.714 5.688 -8.077 1.00 0.46 H new ATOM 0 HG LEU A 39 3.852 5.223 -10.655 1.00 0.53 H new ATOM 0 HD11 LEU A 39 1.517 4.416 -10.621 1.00 1.27 H new ATOM 0 HD12 LEU A 39 2.387 4.036 -9.116 1.00 1.27 H new ATOM 0 HD13 LEU A 39 1.221 5.380 -9.155 1.00 1.27 H new ATOM 0 HD21 LEU A 39 2.090 6.368 -11.938 1.00 1.09 H new ATOM 0 HD22 LEU A 39 1.824 7.469 -10.565 1.00 1.09 H new ATOM 0 HD23 LEU A 39 3.384 7.474 -11.422 1.00 1.09 H new ATOM 251 N PHE A 40 1.149 6.745 -7.564 1.00 0.48 N ATOM 252 CA PHE A 40 -0.264 6.468 -7.700 1.00 0.58 C ATOM 253 C PHE A 40 -1.106 7.388 -6.824 1.00 0.55 C ATOM 254 O PHE A 40 -2.337 7.342 -6.868 1.00 0.63 O ATOM 255 CB PHE A 40 -0.591 5.001 -7.435 1.00 0.74 C ATOM 256 CG PHE A 40 -0.036 4.467 -6.164 1.00 0.55 C ATOM 257 CD1 PHE A 40 -0.577 4.834 -4.949 1.00 0.92 C ATOM 258 CD2 PHE A 40 1.026 3.592 -6.191 1.00 0.74 C ATOM 259 CE1 PHE A 40 -0.067 4.338 -3.778 1.00 1.38 C ATOM 260 CE2 PHE A 40 1.548 3.090 -5.025 1.00 1.01 C ATOM 261 CZ PHE A 40 1.002 3.462 -3.808 1.00 1.36 C ATOM 0 H PHE A 40 1.651 6.151 -6.904 1.00 0.48 H new ATOM 0 HA PHE A 40 -0.523 6.673 -8.739 1.00 0.58 H new ATOM 0 HB2 PHE A 40 -1.674 4.879 -7.423 1.00 0.74 H new ATOM 0 HB3 PHE A 40 -0.212 4.402 -8.263 1.00 0.74 H new ATOM 0 HD1 PHE A 40 -1.411 5.519 -4.921 1.00 0.92 H new ATOM 0 HD2 PHE A 40 1.453 3.298 -7.138 1.00 0.74 H new ATOM 0 HE1 PHE A 40 -0.500 4.631 -2.833 1.00 1.38 H new ATOM 0 HE2 PHE A 40 2.383 2.406 -5.057 1.00 1.01 H new ATOM 0 HZ PHE A 40 1.409 3.070 -2.888 1.00 1.36 H new ATOM 271 N ASP A 41 -0.432 8.209 -6.024 1.00 0.53 N ATOM 272 CA ASP A 41 -1.107 9.217 -5.212 1.00 0.58 C ATOM 273 C ASP A 41 -1.898 10.144 -6.128 1.00 0.69 C ATOM 274 O ASP A 41 -1.327 10.821 -6.988 1.00 1.27 O ATOM 275 CB ASP A 41 -0.083 10.018 -4.392 1.00 0.65 C ATOM 276 CG ASP A 41 -0.717 10.977 -3.391 1.00 0.86 C ATOM 277 OD1 ASP A 41 -1.918 11.290 -3.530 1.00 1.32 O ATOM 278 OD2 ASP A 41 -0.002 11.432 -2.461 1.00 1.23 O ATOM 0 H ASP A 41 0.583 8.196 -5.920 1.00 0.53 H new ATOM 0 HA ASP A 41 -1.788 8.727 -4.516 1.00 0.58 H new ATOM 0 HB2 ASP A 41 0.564 9.323 -3.857 1.00 0.65 H new ATOM 0 HB3 ASP A 41 0.552 10.585 -5.073 1.00 0.65 H new ATOM 283 N THR A 42 -3.209 10.154 -5.953 1.00 0.79 N ATOM 284 CA THR A 42 -4.094 10.861 -6.864 1.00 0.92 C ATOM 285 C THR A 42 -4.250 12.324 -6.478 1.00 1.07 C ATOM 286 O THR A 42 -4.589 13.162 -7.317 1.00 1.16 O ATOM 287 CB THR A 42 -5.484 10.198 -6.905 1.00 0.95 C ATOM 288 OG1 THR A 42 -6.093 10.248 -5.610 1.00 1.00 O ATOM 289 CG2 THR A 42 -5.375 8.749 -7.356 1.00 1.08 C ATOM 0 H THR A 42 -3.685 9.679 -5.186 1.00 0.79 H new ATOM 0 HA THR A 42 -3.636 10.809 -7.852 1.00 0.92 H new ATOM 0 HB THR A 42 -6.100 10.745 -7.618 1.00 0.95 H new ATOM 0 HG1 THR A 42 -5.763 9.504 -5.064 1.00 1.00 H new ATOM 0 HG21 THR A 42 -6.368 8.299 -7.378 1.00 1.08 H new ATOM 0 HG22 THR A 42 -4.937 8.710 -8.353 1.00 1.08 H new ATOM 0 HG23 THR A 42 -4.742 8.198 -6.660 1.00 1.08 H new ATOM 297 N ASN A 43 -3.987 12.635 -5.219 1.00 1.32 N ATOM 298 CA ASN A 43 -4.204 13.984 -4.719 1.00 1.61 C ATOM 299 C ASN A 43 -2.876 14.670 -4.417 1.00 1.76 C ATOM 300 O ASN A 43 -2.817 15.898 -4.311 1.00 2.46 O ATOM 301 CB ASN A 43 -5.106 13.963 -3.477 1.00 1.71 C ATOM 302 CG ASN A 43 -4.477 13.252 -2.295 1.00 2.12 C ATOM 303 OD1 ASN A 43 -3.815 13.875 -1.469 1.00 2.53 O ATOM 304 ND2 ASN A 43 -4.695 11.950 -2.194 1.00 2.70 N ATOM 0 H ASN A 43 -3.625 11.977 -4.528 1.00 1.32 H new ATOM 0 HA ASN A 43 -4.710 14.558 -5.495 1.00 1.61 H new ATOM 0 HB2 ASN A 43 -5.345 14.988 -3.192 1.00 1.71 H new ATOM 0 HB3 ASN A 43 -6.048 13.474 -3.728 1.00 1.71 H new ATOM 0 HD21 ASN A 43 -4.307 11.427 -1.408 1.00 2.70 H new ATOM 0 HD22 ASN A 43 -5.251 11.470 -2.902 1.00 2.70 H new ATOM 311 N LYS A 44 -1.822 13.862 -4.293 1.00 1.55 N ATOM 312 CA LYS A 44 -0.459 14.350 -4.089 1.00 1.81 C ATOM 313 C LYS A 44 -0.314 15.016 -2.724 1.00 1.50 C ATOM 314 O LYS A 44 -0.426 16.236 -2.598 1.00 1.91 O ATOM 315 CB LYS A 44 -0.052 15.325 -5.198 1.00 2.48 C ATOM 316 CG LYS A 44 1.408 15.744 -5.150 1.00 3.08 C ATOM 317 CD LYS A 44 1.677 16.928 -6.066 1.00 3.52 C ATOM 318 CE LYS A 44 0.991 18.185 -5.555 1.00 3.55 C ATOM 319 NZ LYS A 44 1.630 18.701 -4.316 1.00 3.97 N ATOM 0 H LYS A 44 -1.891 12.845 -4.332 1.00 1.55 H new ATOM 0 HA LYS A 44 0.207 13.488 -4.125 1.00 1.81 H new ATOM 0 HB2 LYS A 44 -0.255 14.864 -6.165 1.00 2.48 H new ATOM 0 HB3 LYS A 44 -0.677 16.216 -5.132 1.00 2.48 H new ATOM 0 HG2 LYS A 44 1.680 16.005 -4.127 1.00 3.08 H new ATOM 0 HG3 LYS A 44 2.039 14.905 -5.443 1.00 3.08 H new ATOM 0 HD2 LYS A 44 2.751 17.100 -6.137 1.00 3.52 H new ATOM 0 HD3 LYS A 44 1.324 16.701 -7.072 1.00 3.52 H new ATOM 0 HE2 LYS A 44 1.021 18.954 -6.327 1.00 3.55 H new ATOM 0 HE3 LYS A 44 -0.060 17.971 -5.359 1.00 3.55 H new ATOM 0 HZ1 LYS A 44 1.260 19.650 -4.104 1.00 3.97 H new ATOM 0 HZ2 LYS A 44 1.418 18.062 -3.524 1.00 3.97 H new ATOM 0 HZ3 LYS A 44 2.660 18.753 -4.452 1.00 3.97 H new ATOM 333 N THR A 45 -0.090 14.205 -1.703 1.00 1.26 N ATOM 334 CA THR A 45 0.116 14.727 -0.359 1.00 1.25 C ATOM 335 C THR A 45 1.072 13.837 0.444 1.00 1.10 C ATOM 336 O THR A 45 1.584 14.245 1.486 1.00 1.73 O ATOM 337 CB THR A 45 -1.225 14.865 0.400 1.00 1.42 C ATOM 338 OG1 THR A 45 -1.052 15.642 1.597 1.00 1.60 O ATOM 339 CG2 THR A 45 -1.792 13.498 0.765 1.00 1.55 C ATOM 0 H THR A 45 -0.046 13.189 -1.776 1.00 1.26 H new ATOM 0 HA THR A 45 0.563 15.715 -0.465 1.00 1.25 H new ATOM 0 HB THR A 45 -1.926 15.373 -0.263 1.00 1.42 H new ATOM 0 HG1 THR A 45 -0.170 15.456 1.983 1.00 1.60 H new ATOM 0 HG21 THR A 45 -2.734 13.625 1.298 1.00 1.55 H new ATOM 0 HG22 THR A 45 -1.964 12.921 -0.144 1.00 1.55 H new ATOM 0 HG23 THR A 45 -1.084 12.969 1.402 1.00 1.55 H new ATOM 347 N GLY A 46 1.311 12.625 -0.045 1.00 0.82 N ATOM 348 CA GLY A 46 2.157 11.703 0.683 1.00 0.77 C ATOM 349 C GLY A 46 1.389 10.966 1.759 1.00 0.64 C ATOM 350 O GLY A 46 1.895 10.733 2.856 1.00 0.67 O ATOM 0 H GLY A 46 0.937 12.269 -0.924 1.00 0.82 H new ATOM 0 HA2 GLY A 46 2.592 10.984 -0.011 1.00 0.77 H new ATOM 0 HA3 GLY A 46 2.984 12.249 1.136 1.00 0.77 H new ATOM 354 N SER A 47 0.149 10.625 1.456 1.00 0.55 N ATOM 355 CA SER A 47 -0.687 9.856 2.366 1.00 0.54 C ATOM 356 C SER A 47 -1.668 9.022 1.556 1.00 0.49 C ATOM 357 O SER A 47 -2.297 9.530 0.630 1.00 0.55 O ATOM 358 CB SER A 47 -1.427 10.784 3.331 1.00 0.68 C ATOM 359 OG SER A 47 -0.511 11.552 4.098 1.00 1.33 O ATOM 0 H SER A 47 -0.307 10.871 0.577 1.00 0.55 H new ATOM 0 HA SER A 47 -0.060 9.192 2.962 1.00 0.54 H new ATOM 0 HB2 SER A 47 -2.085 11.448 2.771 1.00 0.68 H new ATOM 0 HB3 SER A 47 -2.059 10.195 3.995 1.00 0.68 H new ATOM 0 HG SER A 47 -1.006 12.139 4.707 1.00 1.33 H new ATOM 365 N ILE A 48 -1.783 7.748 1.893 1.00 0.45 N ATOM 366 CA ILE A 48 -2.543 6.819 1.072 1.00 0.45 C ATOM 367 C ILE A 48 -3.886 6.467 1.702 1.00 0.47 C ATOM 368 O ILE A 48 -3.965 6.117 2.880 1.00 0.52 O ATOM 369 CB ILE A 48 -1.736 5.526 0.805 1.00 0.51 C ATOM 370 CG1 ILE A 48 -0.429 5.854 0.075 1.00 0.67 C ATOM 371 CG2 ILE A 48 -2.551 4.516 0.007 1.00 1.11 C ATOM 372 CD1 ILE A 48 -0.617 6.643 -1.202 1.00 0.74 C ATOM 0 H ILE A 48 -1.362 7.335 2.725 1.00 0.45 H new ATOM 0 HA ILE A 48 -2.735 7.322 0.124 1.00 0.45 H new ATOM 0 HB ILE A 48 -1.499 5.076 1.769 1.00 0.51 H new ATOM 0 HG12 ILE A 48 0.218 6.418 0.746 1.00 0.67 H new ATOM 0 HG13 ILE A 48 0.088 4.923 -0.158 1.00 0.67 H new ATOM 0 HG21 ILE A 48 -1.954 3.620 -0.163 1.00 1.11 H new ATOM 0 HG22 ILE A 48 -3.450 4.253 0.564 1.00 1.11 H new ATOM 0 HG23 ILE A 48 -2.832 4.952 -0.952 1.00 1.11 H new ATOM 0 HD11 ILE A 48 0.354 6.834 -1.658 1.00 0.74 H new ATOM 0 HD12 ILE A 48 -1.237 6.073 -1.894 1.00 0.74 H new ATOM 0 HD13 ILE A 48 -1.104 7.591 -0.975 1.00 0.74 H new ATOM 384 N ASP A 49 -4.930 6.581 0.895 1.00 0.50 N ATOM 385 CA ASP A 49 -6.277 6.168 1.265 1.00 0.57 C ATOM 386 C ASP A 49 -6.575 4.844 0.568 1.00 0.54 C ATOM 387 O ASP A 49 -5.825 4.439 -0.322 1.00 0.51 O ATOM 388 CB ASP A 49 -7.281 7.252 0.834 1.00 0.71 C ATOM 389 CG ASP A 49 -8.733 6.918 1.130 1.00 0.87 C ATOM 390 OD1 ASP A 49 -9.397 6.285 0.282 1.00 0.87 O ATOM 391 OD2 ASP A 49 -9.208 7.262 2.233 1.00 1.51 O ATOM 0 H ASP A 49 -4.866 6.967 -0.047 1.00 0.50 H new ATOM 0 HA ASP A 49 -6.361 6.037 2.344 1.00 0.57 H new ATOM 0 HB2 ASP A 49 -7.026 8.186 1.336 1.00 0.71 H new ATOM 0 HB3 ASP A 49 -7.172 7.425 -0.237 1.00 0.71 H new ATOM 396 N TYR A 50 -7.633 4.152 0.973 1.00 0.63 N ATOM 397 CA TYR A 50 -8.023 2.906 0.313 1.00 0.68 C ATOM 398 C TYR A 50 -8.258 3.142 -1.182 1.00 0.67 C ATOM 399 O TYR A 50 -8.134 2.226 -1.996 1.00 0.75 O ATOM 400 CB TYR A 50 -9.271 2.301 0.972 1.00 0.88 C ATOM 401 CG TYR A 50 -10.421 3.274 1.141 1.00 1.36 C ATOM 402 CD1 TYR A 50 -11.342 3.481 0.121 1.00 1.73 C ATOM 403 CD2 TYR A 50 -10.580 3.986 2.323 1.00 1.76 C ATOM 404 CE1 TYR A 50 -12.386 4.371 0.272 1.00 2.37 C ATOM 405 CE2 TYR A 50 -11.625 4.877 2.483 1.00 2.45 C ATOM 406 CZ TYR A 50 -12.524 5.065 1.455 1.00 2.72 C ATOM 407 OH TYR A 50 -13.563 5.959 1.609 1.00 3.44 O ATOM 0 H TYR A 50 -8.234 4.427 1.749 1.00 0.63 H new ATOM 0 HA TYR A 50 -7.207 2.192 0.425 1.00 0.68 H new ATOM 0 HB2 TYR A 50 -9.610 1.456 0.373 1.00 0.88 H new ATOM 0 HB3 TYR A 50 -8.996 1.908 1.951 1.00 0.88 H new ATOM 0 HD1 TYR A 50 -11.239 2.936 -0.806 1.00 1.73 H new ATOM 0 HD2 TYR A 50 -9.876 3.841 3.130 1.00 1.76 H new ATOM 0 HE1 TYR A 50 -13.091 4.523 -0.532 1.00 2.37 H new ATOM 0 HE2 TYR A 50 -11.736 5.423 3.408 1.00 2.45 H new ATOM 0 HH TYR A 50 -13.518 6.363 2.501 1.00 3.44 H new ATOM 417 N HIS A 51 -8.583 4.383 -1.526 1.00 0.68 N ATOM 418 CA HIS A 51 -8.718 4.808 -2.913 1.00 0.81 C ATOM 419 C HIS A 51 -7.380 4.673 -3.651 1.00 0.70 C ATOM 420 O HIS A 51 -7.335 4.248 -4.807 1.00 0.73 O ATOM 421 CB HIS A 51 -9.207 6.262 -2.948 1.00 1.08 C ATOM 422 CG HIS A 51 -9.388 6.826 -4.320 1.00 1.40 C ATOM 423 ND1 HIS A 51 -8.444 7.612 -4.937 1.00 2.17 N ATOM 424 CD2 HIS A 51 -10.421 6.730 -5.186 1.00 1.97 C ATOM 425 CE1 HIS A 51 -8.886 7.976 -6.122 1.00 2.73 C ATOM 426 NE2 HIS A 51 -10.085 7.454 -6.303 1.00 2.56 N ATOM 0 H HIS A 51 -8.761 5.124 -0.848 1.00 0.68 H new ATOM 0 HA HIS A 51 -9.444 4.170 -3.417 1.00 0.81 H new ATOM 0 HB2 HIS A 51 -10.156 6.325 -2.416 1.00 1.08 H new ATOM 0 HB3 HIS A 51 -8.495 6.884 -2.405 1.00 1.08 H new ATOM 0 HD1 HIS A 51 -7.542 7.872 -4.539 1.00 2.17 H new ATOM 0 HD2 HIS A 51 -11.340 6.185 -5.029 1.00 1.97 H new ATOM 0 HE1 HIS A 51 -8.356 8.598 -6.828 1.00 2.73 H new ATOM 435 N GLU A 52 -6.297 5.036 -2.974 1.00 0.68 N ATOM 436 CA GLU A 52 -4.954 4.934 -3.540 1.00 0.69 C ATOM 437 C GLU A 52 -4.445 3.499 -3.478 1.00 0.55 C ATOM 438 O GLU A 52 -3.586 3.097 -4.257 1.00 0.56 O ATOM 439 CB GLU A 52 -3.977 5.850 -2.797 1.00 0.92 C ATOM 440 CG GLU A 52 -4.036 7.311 -3.211 1.00 0.72 C ATOM 441 CD GLU A 52 -5.428 7.888 -3.126 1.00 0.85 C ATOM 442 OE1 GLU A 52 -5.930 8.062 -2.004 1.00 1.19 O ATOM 443 OE2 GLU A 52 -6.030 8.148 -4.189 1.00 1.21 O ATOM 0 H GLU A 52 -6.322 5.407 -2.024 1.00 0.68 H new ATOM 0 HA GLU A 52 -5.014 5.247 -4.582 1.00 0.69 H new ATOM 0 HB2 GLU A 52 -4.177 5.781 -1.728 1.00 0.92 H new ATOM 0 HB3 GLU A 52 -2.963 5.482 -2.956 1.00 0.92 H new ATOM 0 HG2 GLU A 52 -3.368 7.891 -2.575 1.00 0.72 H new ATOM 0 HG3 GLU A 52 -3.669 7.409 -4.233 1.00 0.72 H new ATOM 450 N LEU A 53 -4.976 2.724 -2.545 1.00 0.51 N ATOM 451 CA LEU A 53 -4.569 1.336 -2.401 1.00 0.48 C ATOM 452 C LEU A 53 -4.928 0.539 -3.652 1.00 0.42 C ATOM 453 O LEU A 53 -4.173 -0.324 -4.083 1.00 0.44 O ATOM 454 CB LEU A 53 -5.227 0.696 -1.177 1.00 0.55 C ATOM 455 CG LEU A 53 -4.768 -0.730 -0.876 1.00 0.59 C ATOM 456 CD1 LEU A 53 -3.326 -0.740 -0.385 1.00 1.23 C ATOM 457 CD2 LEU A 53 -5.686 -1.377 0.141 1.00 1.41 C ATOM 0 H LEU A 53 -5.686 3.031 -1.880 1.00 0.51 H new ATOM 0 HA LEU A 53 -3.488 1.320 -2.265 1.00 0.48 H new ATOM 0 HB2 LEU A 53 -5.025 1.319 -0.306 1.00 0.55 H new ATOM 0 HB3 LEU A 53 -6.307 0.692 -1.323 1.00 0.55 H new ATOM 0 HG LEU A 53 -4.815 -1.309 -1.799 1.00 0.59 H new ATOM 0 HD11 LEU A 53 -3.020 -1.765 -0.177 1.00 1.23 H new ATOM 0 HD12 LEU A 53 -2.678 -0.316 -1.152 1.00 1.23 H new ATOM 0 HD13 LEU A 53 -3.247 -0.146 0.525 1.00 1.23 H new ATOM 0 HD21 LEU A 53 -5.345 -2.392 0.345 1.00 1.41 H new ATOM 0 HD22 LEU A 53 -5.672 -0.798 1.064 1.00 1.41 H new ATOM 0 HD23 LEU A 53 -6.702 -1.407 -0.253 1.00 1.41 H new ATOM 469 N LYS A 54 -6.063 0.863 -4.252 1.00 0.44 N ATOM 470 CA LYS A 54 -6.581 0.104 -5.387 1.00 0.47 C ATOM 471 C LYS A 54 -5.681 0.227 -6.619 1.00 0.45 C ATOM 472 O LYS A 54 -5.688 -0.645 -7.486 1.00 0.55 O ATOM 473 CB LYS A 54 -8.009 0.555 -5.698 1.00 0.59 C ATOM 474 CG LYS A 54 -8.948 0.367 -4.516 1.00 1.36 C ATOM 475 CD LYS A 54 -10.363 0.835 -4.819 1.00 1.61 C ATOM 476 CE LYS A 54 -11.047 -0.039 -5.862 1.00 1.79 C ATOM 477 NZ LYS A 54 -12.487 0.298 -6.002 1.00 2.47 N ATOM 0 H LYS A 54 -6.648 1.650 -3.972 1.00 0.44 H new ATOM 0 HA LYS A 54 -6.592 -0.951 -5.115 1.00 0.47 H new ATOM 0 HB2 LYS A 54 -8.000 1.606 -5.988 1.00 0.59 H new ATOM 0 HB3 LYS A 54 -8.387 -0.008 -6.552 1.00 0.59 H new ATOM 0 HG2 LYS A 54 -8.969 -0.686 -4.236 1.00 1.36 H new ATOM 0 HG3 LYS A 54 -8.562 0.917 -3.658 1.00 1.36 H new ATOM 0 HD2 LYS A 54 -10.950 0.829 -3.901 1.00 1.61 H new ATOM 0 HD3 LYS A 54 -10.335 1.866 -5.173 1.00 1.61 H new ATOM 0 HE2 LYS A 54 -10.549 0.085 -6.824 1.00 1.79 H new ATOM 0 HE3 LYS A 54 -10.944 -1.087 -5.582 1.00 1.79 H new ATOM 0 HZ1 LYS A 54 -12.919 -0.317 -6.721 1.00 2.47 H new ATOM 0 HZ2 LYS A 54 -12.967 0.156 -5.090 1.00 2.47 H new ATOM 0 HZ3 LYS A 54 -12.584 1.292 -6.293 1.00 2.47 H new ATOM 491 N VAL A 55 -4.893 1.293 -6.689 1.00 0.44 N ATOM 492 CA VAL A 55 -3.926 1.448 -7.767 1.00 0.48 C ATOM 493 C VAL A 55 -2.560 0.944 -7.321 1.00 0.46 C ATOM 494 O VAL A 55 -1.740 0.513 -8.131 1.00 0.50 O ATOM 495 CB VAL A 55 -3.814 2.911 -8.249 1.00 0.60 C ATOM 496 CG1 VAL A 55 -5.031 3.298 -9.057 1.00 1.21 C ATOM 497 CG2 VAL A 55 -3.649 3.869 -7.084 1.00 1.16 C ATOM 0 H VAL A 55 -4.905 2.059 -6.016 1.00 0.44 H new ATOM 0 HA VAL A 55 -4.282 0.853 -8.608 1.00 0.48 H new ATOM 0 HB VAL A 55 -2.927 2.980 -8.878 1.00 0.60 H new ATOM 0 HG11 VAL A 55 -4.934 4.332 -9.388 1.00 1.21 H new ATOM 0 HG12 VAL A 55 -5.114 2.645 -9.926 1.00 1.21 H new ATOM 0 HG13 VAL A 55 -5.924 3.196 -8.441 1.00 1.21 H new ATOM 0 HG21 VAL A 55 -3.573 4.889 -7.460 1.00 1.16 H new ATOM 0 HG22 VAL A 55 -4.511 3.789 -6.422 1.00 1.16 H new ATOM 0 HG23 VAL A 55 -2.743 3.618 -6.532 1.00 1.16 H new ATOM 507 N ALA A 56 -2.335 0.985 -6.016 1.00 0.46 N ATOM 508 CA ALA A 56 -1.103 0.488 -5.427 1.00 0.51 C ATOM 509 C ALA A 56 -1.032 -1.028 -5.514 1.00 0.49 C ATOM 510 O ALA A 56 0.021 -1.594 -5.791 1.00 0.58 O ATOM 511 CB ALA A 56 -1.002 0.946 -3.985 1.00 0.55 C ATOM 0 H ALA A 56 -2.999 1.362 -5.339 1.00 0.46 H new ATOM 0 HA ALA A 56 -0.260 0.893 -5.987 1.00 0.51 H new ATOM 0 HB1 ALA A 56 -0.077 0.571 -3.548 1.00 0.55 H new ATOM 0 HB2 ALA A 56 -1.005 2.035 -3.948 1.00 0.55 H new ATOM 0 HB3 ALA A 56 -1.852 0.562 -3.421 1.00 0.55 H new ATOM 517 N MET A 57 -2.163 -1.680 -5.293 1.00 0.44 N ATOM 518 CA MET A 57 -2.246 -3.132 -5.399 1.00 0.49 C ATOM 519 C MET A 57 -1.959 -3.568 -6.830 1.00 0.48 C ATOM 520 O MET A 57 -1.466 -4.669 -7.067 1.00 0.55 O ATOM 521 CB MET A 57 -3.627 -3.620 -4.954 1.00 0.59 C ATOM 522 CG MET A 57 -3.979 -3.204 -3.536 1.00 0.70 C ATOM 523 SD MET A 57 -3.011 -4.052 -2.279 1.00 1.75 S ATOM 524 CE MET A 57 -3.875 -5.617 -2.210 1.00 1.48 C ATOM 0 H MET A 57 -3.040 -1.226 -5.038 1.00 0.44 H new ATOM 0 HA MET A 57 -1.498 -3.577 -4.743 1.00 0.49 H new ATOM 0 HB2 MET A 57 -4.381 -3.230 -5.638 1.00 0.59 H new ATOM 0 HB3 MET A 57 -3.662 -4.707 -5.026 1.00 0.59 H new ATOM 0 HG2 MET A 57 -3.831 -2.129 -3.434 1.00 0.70 H new ATOM 0 HG3 MET A 57 -5.037 -3.398 -3.361 1.00 0.70 H new ATOM 0 HE1 MET A 57 -3.276 -6.339 -1.656 1.00 1.48 H new ATOM 0 HE2 MET A 57 -4.834 -5.481 -1.710 1.00 1.48 H new ATOM 0 HE3 MET A 57 -4.043 -5.985 -3.222 1.00 1.48 H new ATOM 534 N ARG A 58 -2.256 -2.691 -7.781 1.00 0.48 N ATOM 535 CA ARG A 58 -1.920 -2.933 -9.177 1.00 0.55 C ATOM 536 C ARG A 58 -0.418 -2.817 -9.396 1.00 0.59 C ATOM 537 O ARG A 58 0.149 -3.517 -10.233 1.00 0.68 O ATOM 538 CB ARG A 58 -2.645 -1.947 -10.094 1.00 0.68 C ATOM 539 CG ARG A 58 -4.076 -2.335 -10.411 1.00 1.10 C ATOM 540 CD ARG A 58 -4.691 -1.371 -11.410 1.00 1.25 C ATOM 541 NE ARG A 58 -5.920 -1.897 -11.999 1.00 1.66 N ATOM 542 CZ ARG A 58 -6.309 -1.645 -13.244 1.00 2.15 C ATOM 543 NH1 ARG A 58 -5.586 -0.856 -14.026 1.00 2.27 N ATOM 544 NH2 ARG A 58 -7.424 -2.190 -13.708 1.00 2.97 N ATOM 0 H ARG A 58 -2.730 -1.804 -7.610 1.00 0.48 H new ATOM 0 HA ARG A 58 -2.242 -3.945 -9.423 1.00 0.55 H new ATOM 0 HB2 ARG A 58 -2.642 -0.962 -9.626 1.00 0.68 H new ATOM 0 HB3 ARG A 58 -2.089 -1.858 -11.027 1.00 0.68 H new ATOM 0 HG2 ARG A 58 -4.102 -3.348 -10.814 1.00 1.10 H new ATOM 0 HG3 ARG A 58 -4.667 -2.341 -9.495 1.00 1.10 H new ATOM 0 HD2 ARG A 58 -4.904 -0.424 -10.915 1.00 1.25 H new ATOM 0 HD3 ARG A 58 -3.971 -1.162 -12.201 1.00 1.25 H new ATOM 0 HE ARG A 58 -6.514 -2.492 -11.421 1.00 1.66 H new ATOM 0 HH11 ARG A 58 -4.725 -0.438 -13.673 1.00 2.27 H new ATOM 0 HH12 ARG A 58 -5.890 -0.667 -14.981 1.00 2.27 H new ATOM 0 HH21 ARG A 58 -7.980 -2.801 -13.110 1.00 2.97 H new ATOM 0 HH22 ARG A 58 -7.726 -1.999 -14.663 1.00 2.97 H new ATOM 558 N ALA A 59 0.215 -1.931 -8.636 1.00 0.60 N ATOM 559 CA ALA A 59 1.655 -1.709 -8.744 1.00 0.72 C ATOM 560 C ALA A 59 2.441 -2.956 -8.344 1.00 0.73 C ATOM 561 O ALA A 59 3.476 -3.265 -8.941 1.00 0.84 O ATOM 562 CB ALA A 59 2.073 -0.520 -7.894 1.00 0.81 C ATOM 0 H ALA A 59 -0.247 -1.352 -7.935 1.00 0.60 H new ATOM 0 HA ALA A 59 1.884 -1.492 -9.787 1.00 0.72 H new ATOM 0 HB1 ALA A 59 3.148 -0.368 -7.985 1.00 0.81 H new ATOM 0 HB2 ALA A 59 1.550 0.373 -8.235 1.00 0.81 H new ATOM 0 HB3 ALA A 59 1.821 -0.712 -6.851 1.00 0.81 H new ATOM 568 N LEU A 60 1.960 -3.657 -7.325 1.00 0.68 N ATOM 569 CA LEU A 60 2.580 -4.902 -6.897 1.00 0.78 C ATOM 570 C LEU A 60 2.029 -6.091 -7.682 1.00 0.78 C ATOM 571 O LEU A 60 2.695 -7.117 -7.817 1.00 0.96 O ATOM 572 CB LEU A 60 2.354 -5.132 -5.401 1.00 0.80 C ATOM 573 CG LEU A 60 3.086 -4.180 -4.446 1.00 0.95 C ATOM 574 CD1 LEU A 60 4.564 -4.109 -4.783 1.00 1.82 C ATOM 575 CD2 LEU A 60 2.460 -2.794 -4.447 1.00 1.32 C ATOM 0 H LEU A 60 1.142 -3.383 -6.780 1.00 0.68 H new ATOM 0 HA LEU A 60 3.649 -4.818 -7.091 1.00 0.78 H new ATOM 0 HB2 LEU A 60 1.285 -5.060 -5.202 1.00 0.80 H new ATOM 0 HB3 LEU A 60 2.655 -6.152 -5.163 1.00 0.80 H new ATOM 0 HG LEU A 60 2.984 -4.583 -3.438 1.00 0.95 H new ATOM 0 HD11 LEU A 60 5.062 -3.428 -4.093 1.00 1.82 H new ATOM 0 HD12 LEU A 60 5.005 -5.102 -4.695 1.00 1.82 H new ATOM 0 HD13 LEU A 60 4.688 -3.746 -5.803 1.00 1.82 H new ATOM 0 HD21 LEU A 60 3.005 -2.148 -3.759 1.00 1.32 H new ATOM 0 HD22 LEU A 60 2.506 -2.375 -5.452 1.00 1.32 H new ATOM 0 HD23 LEU A 60 1.419 -2.865 -4.131 1.00 1.32 H new ATOM 587 N GLY A 61 0.809 -5.950 -8.186 1.00 0.68 N ATOM 588 CA GLY A 61 0.192 -7.015 -8.957 1.00 0.72 C ATOM 589 C GLY A 61 -0.616 -7.965 -8.094 1.00 0.75 C ATOM 590 O GLY A 61 -0.471 -9.183 -8.194 1.00 0.96 O ATOM 0 H GLY A 61 0.234 -5.115 -8.075 1.00 0.68 H new ATOM 0 HA2 GLY A 61 -0.456 -6.580 -9.717 1.00 0.72 H new ATOM 0 HA3 GLY A 61 0.966 -7.575 -9.481 1.00 0.72 H new ATOM 594 N PHE A 62 -1.470 -7.405 -7.249 1.00 0.72 N ATOM 595 CA PHE A 62 -2.306 -8.203 -6.362 1.00 0.80 C ATOM 596 C PHE A 62 -3.688 -8.424 -6.953 1.00 0.89 C ATOM 597 O PHE A 62 -4.285 -7.509 -7.524 1.00 1.01 O ATOM 598 CB PHE A 62 -2.473 -7.521 -5.004 1.00 0.78 C ATOM 599 CG PHE A 62 -1.233 -7.477 -4.163 1.00 0.80 C ATOM 600 CD1 PHE A 62 -0.584 -8.647 -3.811 1.00 0.97 C ATOM 601 CD2 PHE A 62 -0.701 -6.268 -3.751 1.00 0.80 C ATOM 602 CE1 PHE A 62 0.570 -8.613 -3.057 1.00 1.08 C ATOM 603 CE2 PHE A 62 0.452 -6.226 -2.998 1.00 0.91 C ATOM 604 CZ PHE A 62 1.033 -7.387 -2.568 1.00 1.03 C ATOM 0 H PHE A 62 -1.603 -6.398 -7.159 1.00 0.72 H new ATOM 0 HA PHE A 62 -1.803 -9.162 -6.238 1.00 0.80 H new ATOM 0 HB2 PHE A 62 -2.821 -6.501 -5.166 1.00 0.78 H new ATOM 0 HB3 PHE A 62 -3.254 -8.039 -4.447 1.00 0.78 H new ATOM 0 HD1 PHE A 62 -0.986 -9.597 -4.130 1.00 0.97 H new ATOM 0 HD2 PHE A 62 -1.195 -5.347 -4.023 1.00 0.80 H new ATOM 0 HE1 PHE A 62 1.111 -9.524 -2.846 1.00 1.08 H new ATOM 0 HE2 PHE A 62 0.898 -5.275 -2.747 1.00 0.91 H new ATOM 0 HZ PHE A 62 1.844 -7.357 -1.855 1.00 1.03 H new ATOM 614 N ASP A 63 -4.194 -9.637 -6.807 1.00 1.21 N ATOM 615 CA ASP A 63 -5.578 -9.924 -7.146 1.00 1.42 C ATOM 616 C ASP A 63 -6.398 -9.996 -5.867 1.00 1.36 C ATOM 617 O ASP A 63 -6.299 -10.961 -5.109 1.00 1.98 O ATOM 618 CB ASP A 63 -5.712 -11.234 -7.923 1.00 1.81 C ATOM 619 CG ASP A 63 -7.131 -11.455 -8.403 1.00 2.36 C ATOM 620 OD1 ASP A 63 -7.524 -10.828 -9.408 1.00 2.85 O ATOM 621 OD2 ASP A 63 -7.870 -12.234 -7.768 1.00 2.74 O ATOM 0 H ASP A 63 -3.668 -10.438 -6.457 1.00 1.21 H new ATOM 0 HA ASP A 63 -5.947 -9.123 -7.787 1.00 1.42 H new ATOM 0 HB2 ASP A 63 -5.036 -11.221 -8.778 1.00 1.81 H new ATOM 0 HB3 ASP A 63 -5.408 -12.067 -7.289 1.00 1.81 H new ATOM 626 N VAL A 64 -7.183 -8.959 -5.611 1.00 0.90 N ATOM 627 CA VAL A 64 -7.913 -8.849 -4.347 1.00 0.93 C ATOM 628 C VAL A 64 -9.337 -8.332 -4.534 1.00 0.86 C ATOM 629 O VAL A 64 -10.276 -8.855 -3.929 1.00 0.95 O ATOM 630 CB VAL A 64 -7.168 -7.937 -3.341 1.00 1.16 C ATOM 631 CG1 VAL A 64 -5.941 -8.639 -2.775 1.00 1.35 C ATOM 632 CG2 VAL A 64 -6.768 -6.620 -3.993 1.00 1.33 C ATOM 0 H VAL A 64 -7.333 -8.183 -6.256 1.00 0.90 H new ATOM 0 HA VAL A 64 -7.969 -9.862 -3.947 1.00 0.93 H new ATOM 0 HB VAL A 64 -7.851 -7.722 -2.520 1.00 1.16 H new ATOM 0 HG11 VAL A 64 -5.436 -7.978 -2.071 1.00 1.35 H new ATOM 0 HG12 VAL A 64 -6.248 -9.550 -2.261 1.00 1.35 H new ATOM 0 HG13 VAL A 64 -5.260 -8.893 -3.587 1.00 1.35 H new ATOM 0 HG21 VAL A 64 -6.247 -5.998 -3.266 1.00 1.33 H new ATOM 0 HG22 VAL A 64 -6.110 -6.818 -4.839 1.00 1.33 H new ATOM 0 HG23 VAL A 64 -7.661 -6.101 -4.341 1.00 1.33 H new ATOM 642 N LYS A 65 -9.490 -7.310 -5.372 1.00 0.88 N ATOM 643 CA LYS A 65 -10.777 -6.638 -5.563 1.00 0.94 C ATOM 644 C LYS A 65 -11.276 -6.029 -4.253 1.00 0.80 C ATOM 645 O LYS A 65 -10.550 -6.013 -3.262 1.00 0.74 O ATOM 646 CB LYS A 65 -11.815 -7.595 -6.153 1.00 1.18 C ATOM 647 CG LYS A 65 -11.735 -7.715 -7.665 1.00 1.54 C ATOM 648 CD LYS A 65 -11.694 -9.161 -8.112 1.00 1.58 C ATOM 649 CE LYS A 65 -10.330 -9.777 -7.859 1.00 1.75 C ATOM 650 NZ LYS A 65 -10.293 -11.218 -8.228 1.00 2.52 N ATOM 0 H LYS A 65 -8.732 -6.925 -5.936 1.00 0.88 H new ATOM 0 HA LYS A 65 -10.628 -5.826 -6.275 1.00 0.94 H new ATOM 0 HB2 LYS A 65 -11.681 -8.582 -5.710 1.00 1.18 H new ATOM 0 HB3 LYS A 65 -12.812 -7.254 -5.875 1.00 1.18 H new ATOM 0 HG2 LYS A 65 -12.595 -7.219 -8.115 1.00 1.54 H new ATOM 0 HG3 LYS A 65 -10.845 -7.198 -8.024 1.00 1.54 H new ATOM 0 HD2 LYS A 65 -12.457 -9.730 -7.581 1.00 1.58 H new ATOM 0 HD3 LYS A 65 -11.932 -9.223 -9.174 1.00 1.58 H new ATOM 0 HE2 LYS A 65 -9.576 -9.237 -8.431 1.00 1.75 H new ATOM 0 HE3 LYS A 65 -10.071 -9.665 -6.806 1.00 1.75 H new ATOM 0 HZ1 LYS A 65 -9.506 -11.683 -7.732 1.00 2.52 H new ATOM 0 HZ2 LYS A 65 -11.189 -11.669 -7.955 1.00 2.52 H new ATOM 0 HZ3 LYS A 65 -10.158 -11.310 -9.255 1.00 2.52 H new ATOM 664 N LYS A 66 -12.508 -5.529 -4.258 1.00 0.87 N ATOM 665 CA LYS A 66 -13.060 -4.803 -3.111 1.00 0.86 C ATOM 666 C LYS A 66 -12.921 -5.591 -1.793 1.00 0.77 C ATOM 667 O LYS A 66 -12.337 -5.071 -0.841 1.00 0.71 O ATOM 668 CB LYS A 66 -14.531 -4.426 -3.373 1.00 1.09 C ATOM 669 CG LYS A 66 -15.081 -3.334 -2.456 1.00 1.44 C ATOM 670 CD LYS A 66 -15.426 -3.854 -1.065 1.00 1.88 C ATOM 671 CE LYS A 66 -16.602 -4.823 -1.101 1.00 2.34 C ATOM 672 NZ LYS A 66 -17.867 -4.146 -1.491 1.00 2.94 N ATOM 0 H LYS A 66 -13.149 -5.612 -5.047 1.00 0.87 H new ATOM 0 HA LYS A 66 -12.476 -3.890 -2.994 1.00 0.86 H new ATOM 0 HB2 LYS A 66 -14.629 -4.097 -4.407 1.00 1.09 H new ATOM 0 HB3 LYS A 66 -15.146 -5.319 -3.263 1.00 1.09 H new ATOM 0 HG2 LYS A 66 -14.346 -2.534 -2.369 1.00 1.44 H new ATOM 0 HG3 LYS A 66 -15.972 -2.900 -2.909 1.00 1.44 H new ATOM 0 HD2 LYS A 66 -14.556 -4.353 -0.637 1.00 1.88 H new ATOM 0 HD3 LYS A 66 -15.666 -3.015 -0.412 1.00 1.88 H new ATOM 0 HE2 LYS A 66 -16.388 -5.627 -1.805 1.00 2.34 H new ATOM 0 HE3 LYS A 66 -16.724 -5.283 -0.120 1.00 2.34 H new ATOM 0 HZ1 LYS A 66 -18.672 -4.774 -1.293 1.00 2.94 H new ATOM 0 HZ2 LYS A 66 -17.972 -3.266 -0.946 1.00 2.94 H new ATOM 0 HZ3 LYS A 66 -17.843 -3.923 -2.507 1.00 2.94 H new ATOM 686 N PRO A 67 -13.438 -6.842 -1.710 1.00 0.88 N ATOM 687 CA PRO A 67 -13.457 -7.616 -0.458 1.00 0.94 C ATOM 688 C PRO A 67 -12.104 -7.670 0.254 1.00 0.86 C ATOM 689 O PRO A 67 -11.990 -7.290 1.422 1.00 0.89 O ATOM 690 CB PRO A 67 -13.876 -9.030 -0.898 1.00 1.14 C ATOM 691 CG PRO A 67 -13.803 -9.029 -2.387 1.00 1.21 C ATOM 692 CD PRO A 67 -14.042 -7.611 -2.809 1.00 1.05 C ATOM 0 HA PRO A 67 -14.130 -7.155 0.265 1.00 0.94 H new ATOM 0 HB2 PRO A 67 -13.213 -9.784 -0.474 1.00 1.14 H new ATOM 0 HB3 PRO A 67 -14.884 -9.264 -0.556 1.00 1.14 H new ATOM 0 HG2 PRO A 67 -12.830 -9.380 -2.731 1.00 1.21 H new ATOM 0 HG3 PRO A 67 -14.552 -9.695 -2.815 1.00 1.21 H new ATOM 0 HD2 PRO A 67 -13.571 -7.388 -3.766 1.00 1.05 H new ATOM 0 HD3 PRO A 67 -15.105 -7.395 -2.919 1.00 1.05 H new ATOM 700 N GLU A 68 -11.077 -8.115 -0.452 1.00 0.82 N ATOM 701 CA GLU A 68 -9.769 -8.298 0.160 1.00 0.81 C ATOM 702 C GLU A 68 -9.029 -6.972 0.291 1.00 0.68 C ATOM 703 O GLU A 68 -8.071 -6.863 1.057 1.00 0.72 O ATOM 704 CB GLU A 68 -8.927 -9.276 -0.661 1.00 0.91 C ATOM 705 CG GLU A 68 -9.581 -10.628 -0.870 1.00 1.63 C ATOM 706 CD GLU A 68 -9.917 -11.324 0.430 1.00 1.76 C ATOM 707 OE1 GLU A 68 -8.979 -11.729 1.146 1.00 1.77 O ATOM 708 OE2 GLU A 68 -11.117 -11.459 0.750 1.00 2.38 O ATOM 0 H GLU A 68 -11.122 -8.355 -1.442 1.00 0.82 H new ATOM 0 HA GLU A 68 -9.926 -8.706 1.158 1.00 0.81 H new ATOM 0 HB2 GLU A 68 -8.717 -8.831 -1.634 1.00 0.91 H new ATOM 0 HB3 GLU A 68 -7.968 -9.421 -0.163 1.00 0.91 H new ATOM 0 HG2 GLU A 68 -10.492 -10.499 -1.454 1.00 1.63 H new ATOM 0 HG3 GLU A 68 -8.915 -11.262 -1.455 1.00 1.63 H new ATOM 715 N ILE A 69 -9.482 -5.961 -0.439 1.00 0.65 N ATOM 716 CA ILE A 69 -8.737 -4.716 -0.528 1.00 0.63 C ATOM 717 C ILE A 69 -9.141 -3.727 0.561 1.00 0.58 C ATOM 718 O ILE A 69 -8.282 -3.073 1.152 1.00 0.61 O ATOM 719 CB ILE A 69 -8.863 -4.084 -1.940 1.00 0.72 C ATOM 720 CG1 ILE A 69 -7.556 -3.417 -2.362 1.00 0.76 C ATOM 721 CG2 ILE A 69 -10.007 -3.080 -2.021 1.00 1.23 C ATOM 722 CD1 ILE A 69 -7.521 -3.080 -3.838 1.00 0.95 C ATOM 0 H ILE A 69 -10.352 -5.979 -0.972 1.00 0.65 H new ATOM 0 HA ILE A 69 -7.687 -4.959 -0.363 1.00 0.63 H new ATOM 0 HB ILE A 69 -9.084 -4.900 -2.628 1.00 0.72 H new ATOM 0 HG12 ILE A 69 -7.415 -2.505 -1.782 1.00 0.76 H new ATOM 0 HG13 ILE A 69 -6.722 -4.078 -2.125 1.00 0.76 H new ATOM 0 HG21 ILE A 69 -10.056 -2.664 -3.027 1.00 1.23 H new ATOM 0 HG22 ILE A 69 -10.947 -3.580 -1.789 1.00 1.23 H new ATOM 0 HG23 ILE A 69 -9.837 -2.276 -1.304 1.00 1.23 H new ATOM 0 HD11 ILE A 69 -6.569 -2.608 -4.081 1.00 0.95 H new ATOM 0 HD12 ILE A 69 -7.633 -3.993 -4.422 1.00 0.95 H new ATOM 0 HD13 ILE A 69 -8.336 -2.396 -4.074 1.00 0.95 H new ATOM 734 N LEU A 70 -10.430 -3.630 0.865 1.00 0.60 N ATOM 735 CA LEU A 70 -10.854 -2.672 1.867 1.00 0.63 C ATOM 736 C LEU A 70 -10.500 -3.198 3.252 1.00 0.63 C ATOM 737 O LEU A 70 -10.141 -2.427 4.136 1.00 0.68 O ATOM 738 CB LEU A 70 -12.356 -2.296 1.728 1.00 0.77 C ATOM 739 CG LEU A 70 -13.416 -3.176 2.426 1.00 0.82 C ATOM 740 CD1 LEU A 70 -13.285 -4.637 2.038 1.00 1.13 C ATOM 741 CD2 LEU A 70 -13.355 -3.014 3.937 1.00 1.08 C ATOM 0 H LEU A 70 -11.175 -4.185 0.445 1.00 0.60 H new ATOM 0 HA LEU A 70 -10.315 -1.738 1.710 1.00 0.63 H new ATOM 0 HB2 LEU A 70 -12.476 -1.279 2.100 1.00 0.77 H new ATOM 0 HB3 LEU A 70 -12.593 -2.277 0.664 1.00 0.77 H new ATOM 0 HG LEU A 70 -14.392 -2.832 2.083 1.00 0.82 H new ATOM 0 HD11 LEU A 70 -14.050 -5.220 2.552 1.00 1.13 H new ATOM 0 HD12 LEU A 70 -13.413 -4.740 0.960 1.00 1.13 H new ATOM 0 HD13 LEU A 70 -12.298 -5.002 2.323 1.00 1.13 H new ATOM 0 HD21 LEU A 70 -14.113 -3.645 4.401 1.00 1.08 H new ATOM 0 HD22 LEU A 70 -12.368 -3.308 4.295 1.00 1.08 H new ATOM 0 HD23 LEU A 70 -13.540 -1.972 4.199 1.00 1.08 H new ATOM 753 N GLU A 71 -10.583 -4.516 3.429 1.00 0.64 N ATOM 754 CA GLU A 71 -10.258 -5.125 4.708 1.00 0.70 C ATOM 755 C GLU A 71 -8.770 -5.028 4.962 1.00 0.65 C ATOM 756 O GLU A 71 -8.319 -4.986 6.105 1.00 0.70 O ATOM 757 CB GLU A 71 -10.703 -6.583 4.762 1.00 0.85 C ATOM 758 CG GLU A 71 -11.826 -6.834 5.753 1.00 1.17 C ATOM 759 CD GLU A 71 -11.568 -6.202 7.111 1.00 1.22 C ATOM 760 OE1 GLU A 71 -10.388 -6.136 7.545 1.00 1.61 O ATOM 761 OE2 GLU A 71 -12.551 -5.780 7.758 1.00 1.66 O ATOM 0 H GLU A 71 -10.871 -5.175 2.705 1.00 0.64 H new ATOM 0 HA GLU A 71 -10.796 -4.582 5.485 1.00 0.70 H new ATOM 0 HB2 GLU A 71 -11.029 -6.893 3.769 1.00 0.85 H new ATOM 0 HB3 GLU A 71 -9.849 -7.206 5.026 1.00 0.85 H new ATOM 0 HG2 GLU A 71 -12.758 -6.441 5.346 1.00 1.17 H new ATOM 0 HG3 GLU A 71 -11.961 -7.908 5.877 1.00 1.17 H new ATOM 768 N LEU A 72 -8.010 -4.966 3.884 1.00 0.62 N ATOM 769 CA LEU A 72 -6.584 -4.769 3.989 1.00 0.68 C ATOM 770 C LEU A 72 -6.314 -3.406 4.619 1.00 0.67 C ATOM 771 O LEU A 72 -5.328 -3.207 5.323 1.00 0.74 O ATOM 772 CB LEU A 72 -5.932 -4.901 2.604 1.00 0.74 C ATOM 773 CG LEU A 72 -4.402 -4.839 2.564 1.00 0.92 C ATOM 774 CD1 LEU A 72 -3.876 -5.668 1.403 1.00 1.07 C ATOM 775 CD2 LEU A 72 -3.930 -3.401 2.423 1.00 1.01 C ATOM 0 H LEU A 72 -8.360 -5.050 2.929 1.00 0.62 H new ATOM 0 HA LEU A 72 -6.143 -5.534 4.629 1.00 0.68 H new ATOM 0 HB2 LEU A 72 -6.247 -5.848 2.167 1.00 0.74 H new ATOM 0 HB3 LEU A 72 -6.323 -4.109 1.965 1.00 0.74 H new ATOM 0 HG LEU A 72 -4.016 -5.245 3.499 1.00 0.92 H new ATOM 0 HD11 LEU A 72 -2.787 -5.617 1.383 1.00 1.07 H new ATOM 0 HD12 LEU A 72 -4.189 -6.705 1.525 1.00 1.07 H new ATOM 0 HD13 LEU A 72 -4.274 -5.277 0.467 1.00 1.07 H new ATOM 0 HD21 LEU A 72 -2.841 -3.377 2.396 1.00 1.01 H new ATOM 0 HD22 LEU A 72 -4.325 -2.977 1.500 1.00 1.01 H new ATOM 0 HD23 LEU A 72 -4.285 -2.817 3.272 1.00 1.01 H new ATOM 787 N MET A 73 -7.231 -2.476 4.400 1.00 0.70 N ATOM 788 CA MET A 73 -7.118 -1.157 4.990 1.00 0.82 C ATOM 789 C MET A 73 -7.824 -1.118 6.328 1.00 0.85 C ATOM 790 O MET A 73 -7.497 -0.313 7.179 1.00 1.02 O ATOM 791 CB MET A 73 -7.703 -0.097 4.060 1.00 0.96 C ATOM 792 CG MET A 73 -6.777 0.290 2.925 1.00 0.98 C ATOM 793 SD MET A 73 -5.388 1.290 3.469 1.00 1.29 S ATOM 794 CE MET A 73 -6.265 2.710 4.119 1.00 0.76 C ATOM 0 H MET A 73 -8.058 -2.612 3.819 1.00 0.70 H new ATOM 0 HA MET A 73 -6.060 -0.940 5.141 1.00 0.82 H new ATOM 0 HB2 MET A 73 -8.640 -0.468 3.644 1.00 0.96 H new ATOM 0 HB3 MET A 73 -7.943 0.793 4.642 1.00 0.96 H new ATOM 0 HG2 MET A 73 -6.402 -0.613 2.444 1.00 0.98 H new ATOM 0 HG3 MET A 73 -7.342 0.840 2.173 1.00 0.98 H new ATOM 0 HE1 MET A 73 -5.548 3.467 4.436 1.00 0.76 H new ATOM 0 HE2 MET A 73 -6.911 3.124 3.345 1.00 0.76 H new ATOM 0 HE3 MET A 73 -6.871 2.404 4.972 1.00 0.76 H new ATOM 804 N ASN A 74 -8.788 -1.992 6.522 1.00 0.82 N ATOM 805 CA ASN A 74 -9.519 -2.018 7.776 1.00 0.94 C ATOM 806 C ASN A 74 -8.599 -2.451 8.907 1.00 0.92 C ATOM 807 O ASN A 74 -8.506 -1.781 9.936 1.00 1.00 O ATOM 808 CB ASN A 74 -10.719 -2.949 7.679 1.00 1.05 C ATOM 809 CG ASN A 74 -11.723 -2.683 8.772 1.00 1.26 C ATOM 810 OD1 ASN A 74 -11.656 -3.258 9.859 1.00 1.62 O ATOM 811 ND2 ASN A 74 -12.664 -1.801 8.487 1.00 1.88 N ATOM 0 H ASN A 74 -9.084 -2.688 5.837 1.00 0.82 H new ATOM 0 HA ASN A 74 -9.885 -1.013 7.986 1.00 0.94 H new ATOM 0 HB2 ASN A 74 -11.198 -2.825 6.708 1.00 1.05 H new ATOM 0 HB3 ASN A 74 -10.382 -3.984 7.739 1.00 1.05 H new ATOM 0 HD21 ASN A 74 -13.375 -1.571 9.181 1.00 1.88 H new ATOM 0 HD22 ASN A 74 -12.680 -1.349 7.573 1.00 1.88 H new ATOM 818 N GLU A 75 -7.926 -3.581 8.712 1.00 0.88 N ATOM 819 CA GLU A 75 -6.898 -4.031 9.651 1.00 0.95 C ATOM 820 C GLU A 75 -5.772 -2.997 9.855 1.00 0.85 C ATOM 821 O GLU A 75 -5.330 -2.781 10.983 1.00 0.90 O ATOM 822 CB GLU A 75 -6.278 -5.350 9.192 1.00 1.07 C ATOM 823 CG GLU A 75 -7.253 -6.510 9.164 1.00 1.66 C ATOM 824 CD GLU A 75 -6.572 -7.834 8.884 1.00 2.20 C ATOM 825 OE1 GLU A 75 -6.288 -8.131 7.704 1.00 2.73 O ATOM 826 OE2 GLU A 75 -6.339 -8.595 9.843 1.00 2.59 O ATOM 0 H GLU A 75 -8.072 -4.202 7.916 1.00 0.88 H new ATOM 0 HA GLU A 75 -7.408 -4.166 10.605 1.00 0.95 H new ATOM 0 HB2 GLU A 75 -5.860 -5.216 8.195 1.00 1.07 H new ATOM 0 HB3 GLU A 75 -5.449 -5.601 9.854 1.00 1.07 H new ATOM 0 HG2 GLU A 75 -7.772 -6.567 10.121 1.00 1.66 H new ATOM 0 HG3 GLU A 75 -8.010 -6.326 8.401 1.00 1.66 H new ATOM 833 N TYR A 76 -5.304 -2.360 8.782 1.00 0.80 N ATOM 834 CA TYR A 76 -4.088 -1.542 8.862 1.00 0.80 C ATOM 835 C TYR A 76 -4.351 -0.050 9.086 1.00 0.84 C ATOM 836 O TYR A 76 -3.638 0.588 9.865 1.00 1.09 O ATOM 837 CB TYR A 76 -3.228 -1.742 7.614 1.00 0.81 C ATOM 838 CG TYR A 76 -2.593 -3.113 7.555 1.00 0.80 C ATOM 839 CD1 TYR A 76 -3.337 -4.222 7.185 1.00 1.22 C ATOM 840 CD2 TYR A 76 -1.257 -3.299 7.885 1.00 1.28 C ATOM 841 CE1 TYR A 76 -2.777 -5.479 7.150 1.00 1.44 C ATOM 842 CE2 TYR A 76 -0.683 -4.557 7.849 1.00 1.65 C ATOM 843 CZ TYR A 76 -1.449 -5.644 7.481 1.00 1.51 C ATOM 844 OH TYR A 76 -0.889 -6.902 7.459 1.00 1.98 O ATOM 0 H TYR A 76 -5.738 -2.391 7.860 1.00 0.80 H new ATOM 0 HA TYR A 76 -3.554 -1.891 9.746 1.00 0.80 H new ATOM 0 HB2 TYR A 76 -3.843 -1.593 6.727 1.00 0.81 H new ATOM 0 HB3 TYR A 76 -2.446 -0.983 7.591 1.00 0.81 H new ATOM 0 HD1 TYR A 76 -4.376 -4.098 6.919 1.00 1.22 H new ATOM 0 HD2 TYR A 76 -0.657 -2.449 8.174 1.00 1.28 H new ATOM 0 HE1 TYR A 76 -3.375 -6.332 6.865 1.00 1.44 H new ATOM 0 HE2 TYR A 76 0.358 -4.687 8.107 1.00 1.65 H new ATOM 0 HH TYR A 76 0.055 -6.845 7.717 1.00 1.98 H new ATOM 854 N ASP A 77 -5.348 0.513 8.414 1.00 0.72 N ATOM 855 CA ASP A 77 -5.635 1.947 8.540 1.00 0.83 C ATOM 856 C ASP A 77 -6.229 2.257 9.912 1.00 1.13 C ATOM 857 O ASP A 77 -6.682 1.355 10.621 1.00 1.71 O ATOM 858 CB ASP A 77 -6.602 2.421 7.445 1.00 0.91 C ATOM 859 CG ASP A 77 -6.997 3.880 7.595 1.00 1.10 C ATOM 860 OD1 ASP A 77 -6.096 4.726 7.736 1.00 1.44 O ATOM 861 OD2 ASP A 77 -8.209 4.179 7.614 1.00 1.63 O ATOM 0 H ASP A 77 -5.969 0.009 7.781 1.00 0.72 H new ATOM 0 HA ASP A 77 -4.691 2.480 8.426 1.00 0.83 H new ATOM 0 HB2 ASP A 77 -6.138 2.274 6.470 1.00 0.91 H new ATOM 0 HB3 ASP A 77 -7.499 1.803 7.468 1.00 0.91 H new ATOM 926 N GLY A 82 -9.481 6.651 7.684 1.00 1.33 N ATOM 927 CA GLY A 82 -8.534 7.717 7.480 1.00 1.30 C ATOM 928 C GLY A 82 -7.564 7.424 6.364 1.00 1.00 C ATOM 929 O GLY A 82 -7.967 7.149 5.234 1.00 1.04 O ATOM 0 HA2 GLY A 82 -9.072 8.638 7.256 1.00 1.30 H new ATOM 0 HA3 GLY A 82 -7.980 7.887 8.403 1.00 1.30 H new ATOM 933 N TYR A 83 -6.285 7.487 6.690 1.00 0.83 N ATOM 934 CA TYR A 83 -5.217 7.281 5.724 1.00 0.60 C ATOM 935 C TYR A 83 -4.052 6.613 6.416 1.00 0.51 C ATOM 936 O TYR A 83 -3.911 6.695 7.637 1.00 0.62 O ATOM 937 CB TYR A 83 -4.699 8.597 5.125 1.00 0.66 C ATOM 938 CG TYR A 83 -5.701 9.405 4.321 1.00 0.95 C ATOM 939 CD1 TYR A 83 -6.702 10.117 4.965 1.00 1.22 C ATOM 940 CD2 TYR A 83 -5.655 9.453 2.931 1.00 1.52 C ATOM 941 CE1 TYR A 83 -7.627 10.854 4.254 1.00 1.81 C ATOM 942 CE2 TYR A 83 -6.579 10.193 2.212 1.00 2.23 C ATOM 943 CZ TYR A 83 -7.517 10.880 2.816 1.00 2.34 C ATOM 944 OH TYR A 83 -8.479 11.633 2.174 1.00 3.05 O ATOM 0 H TYR A 83 -5.955 7.683 7.635 1.00 0.83 H new ATOM 0 HA TYR A 83 -5.628 6.670 4.920 1.00 0.60 H new ATOM 0 HB2 TYR A 83 -4.328 9.221 5.938 1.00 0.66 H new ATOM 0 HB3 TYR A 83 -3.848 8.370 4.483 1.00 0.66 H new ATOM 0 HD1 TYR A 83 -6.759 10.094 6.043 1.00 1.22 H new ATOM 0 HD2 TYR A 83 -4.887 8.905 2.405 1.00 1.52 H new ATOM 0 HE1 TYR A 83 -8.412 11.396 4.760 1.00 1.81 H new ATOM 0 HE2 TYR A 83 -6.525 10.204 1.133 1.00 2.23 H new ATOM 0 HH TYR A 83 -8.330 11.597 1.206 1.00 3.05 H new ATOM 954 N ILE A 84 -3.195 6.005 5.637 1.00 0.42 N ATOM 955 CA ILE A 84 -2.004 5.388 6.176 1.00 0.41 C ATOM 956 C ILE A 84 -0.800 6.267 5.889 1.00 0.38 C ATOM 957 O ILE A 84 -0.837 7.113 4.987 1.00 0.42 O ATOM 958 CB ILE A 84 -1.777 3.994 5.566 1.00 0.51 C ATOM 959 CG1 ILE A 84 -1.582 4.118 4.049 1.00 0.62 C ATOM 960 CG2 ILE A 84 -2.941 3.068 5.909 1.00 0.64 C ATOM 961 CD1 ILE A 84 -2.003 2.900 3.265 1.00 0.72 C ATOM 0 H ILE A 84 -3.297 5.922 4.626 1.00 0.42 H new ATOM 0 HA ILE A 84 -2.135 5.276 7.252 1.00 0.41 H new ATOM 0 HB ILE A 84 -0.874 3.555 5.990 1.00 0.51 H new ATOM 0 HG12 ILE A 84 -2.147 4.979 3.691 1.00 0.62 H new ATOM 0 HG13 ILE A 84 -0.531 4.321 3.845 1.00 0.62 H new ATOM 0 HG21 ILE A 84 -2.766 2.086 5.470 1.00 0.64 H new ATOM 0 HG22 ILE A 84 -3.023 2.973 6.992 1.00 0.64 H new ATOM 0 HG23 ILE A 84 -3.866 3.484 5.510 1.00 0.64 H new ATOM 0 HD11 ILE A 84 -1.831 3.074 2.203 1.00 0.72 H new ATOM 0 HD12 ILE A 84 -1.420 2.038 3.591 1.00 0.72 H new ATOM 0 HD13 ILE A 84 -3.062 2.707 3.434 1.00 0.72 H new ATOM 973 N GLY A 85 0.258 6.070 6.648 1.00 0.40 N ATOM 974 CA GLY A 85 1.460 6.833 6.438 1.00 0.42 C ATOM 975 C GLY A 85 2.484 6.009 5.708 1.00 0.37 C ATOM 976 O GLY A 85 2.311 4.796 5.566 1.00 0.37 O ATOM 0 H GLY A 85 0.306 5.392 7.409 1.00 0.40 H new ATOM 0 HA2 GLY A 85 1.232 7.732 5.865 1.00 0.42 H new ATOM 0 HA3 GLY A 85 1.863 7.159 7.397 1.00 0.42 H new ATOM 980 N PHE A 86 3.528 6.653 5.216 1.00 0.38 N ATOM 981 CA PHE A 86 4.554 5.965 4.458 1.00 0.35 C ATOM 982 C PHE A 86 5.117 4.780 5.240 1.00 0.40 C ATOM 983 O PHE A 86 5.348 3.705 4.681 1.00 0.43 O ATOM 984 CB PHE A 86 5.680 6.926 4.088 1.00 0.39 C ATOM 985 CG PHE A 86 6.787 6.224 3.386 1.00 0.43 C ATOM 986 CD1 PHE A 86 6.658 5.851 2.061 1.00 0.48 C ATOM 987 CD2 PHE A 86 7.978 5.988 4.038 1.00 0.61 C ATOM 988 CE1 PHE A 86 7.703 5.252 1.401 1.00 0.58 C ATOM 989 CE2 PHE A 86 9.020 5.387 3.390 1.00 0.71 C ATOM 990 CZ PHE A 86 8.788 4.823 2.103 1.00 0.65 C ATOM 0 H PHE A 86 3.686 7.654 5.329 1.00 0.38 H new ATOM 0 HA PHE A 86 4.095 5.586 3.545 1.00 0.35 H new ATOM 0 HB2 PHE A 86 5.288 7.719 3.451 1.00 0.39 H new ATOM 0 HB3 PHE A 86 6.064 7.403 4.990 1.00 0.39 H new ATOM 0 HD1 PHE A 86 5.729 6.032 1.541 1.00 0.48 H new ATOM 0 HD2 PHE A 86 8.089 6.281 5.072 1.00 0.61 H new ATOM 0 HE1 PHE A 86 7.664 5.122 0.330 1.00 0.58 H new ATOM 0 HE2 PHE A 86 9.999 5.341 3.844 1.00 0.71 H new ATOM 0 HZ PHE A 86 9.454 4.076 1.696 1.00 0.65 H new ATOM 1000 N ASP A 87 5.328 4.983 6.533 1.00 0.47 N ATOM 1001 CA ASP A 87 5.826 3.935 7.413 1.00 0.57 C ATOM 1002 C ASP A 87 4.884 2.734 7.425 1.00 0.56 C ATOM 1003 O ASP A 87 5.326 1.588 7.393 1.00 0.68 O ATOM 1004 CB ASP A 87 5.994 4.476 8.833 1.00 0.71 C ATOM 1005 CG ASP A 87 6.544 3.438 9.784 1.00 1.38 C ATOM 1006 OD1 ASP A 87 5.739 2.690 10.379 1.00 2.13 O ATOM 1007 OD2 ASP A 87 7.781 3.363 9.939 1.00 1.82 O ATOM 0 H ASP A 87 5.160 5.874 7.000 1.00 0.47 H new ATOM 0 HA ASP A 87 6.794 3.608 7.034 1.00 0.57 H new ATOM 0 HB2 ASP A 87 6.662 5.337 8.814 1.00 0.71 H new ATOM 0 HB3 ASP A 87 5.030 4.828 9.201 1.00 0.71 H new ATOM 1012 N ASP A 88 3.584 3.010 7.448 1.00 0.52 N ATOM 1013 CA ASP A 88 2.574 1.953 7.486 1.00 0.58 C ATOM 1014 C ASP A 88 2.482 1.253 6.138 1.00 0.59 C ATOM 1015 O ASP A 88 2.086 0.099 6.050 1.00 0.80 O ATOM 1016 CB ASP A 88 1.199 2.528 7.851 1.00 0.64 C ATOM 1017 CG ASP A 88 1.208 3.316 9.144 1.00 1.27 C ATOM 1018 OD1 ASP A 88 1.106 2.699 10.228 1.00 1.21 O ATOM 1019 OD2 ASP A 88 1.298 4.562 9.082 1.00 2.13 O ATOM 0 H ASP A 88 3.203 3.956 7.441 1.00 0.52 H new ATOM 0 HA ASP A 88 2.874 1.233 8.247 1.00 0.58 H new ATOM 0 HB2 ASP A 88 0.855 3.173 7.042 1.00 0.64 H new ATOM 0 HB3 ASP A 88 0.481 1.712 7.935 1.00 0.64 H new ATOM 1024 N PHE A 89 2.861 1.974 5.095 1.00 0.45 N ATOM 1025 CA PHE A 89 2.802 1.484 3.725 1.00 0.45 C ATOM 1026 C PHE A 89 3.993 0.571 3.420 1.00 0.45 C ATOM 1027 O PHE A 89 3.941 -0.295 2.539 1.00 0.46 O ATOM 1028 CB PHE A 89 2.802 2.704 2.795 1.00 0.44 C ATOM 1029 CG PHE A 89 2.952 2.393 1.342 1.00 0.46 C ATOM 1030 CD1 PHE A 89 1.879 1.904 0.628 1.00 0.55 C ATOM 1031 CD2 PHE A 89 4.161 2.575 0.697 1.00 0.46 C ATOM 1032 CE1 PHE A 89 2.000 1.601 -0.707 1.00 0.60 C ATOM 1033 CE2 PHE A 89 4.293 2.274 -0.642 1.00 0.50 C ATOM 1034 CZ PHE A 89 3.248 1.843 -1.355 1.00 0.56 C ATOM 0 H PHE A 89 3.222 2.925 5.175 1.00 0.45 H new ATOM 0 HA PHE A 89 1.899 0.893 3.576 1.00 0.45 H new ATOM 0 HB2 PHE A 89 1.870 3.251 2.939 1.00 0.44 H new ATOM 0 HB3 PHE A 89 3.612 3.369 3.094 1.00 0.44 H new ATOM 0 HD1 PHE A 89 0.931 1.757 1.124 1.00 0.55 H new ATOM 0 HD2 PHE A 89 5.009 2.956 1.246 1.00 0.46 H new ATOM 0 HE1 PHE A 89 1.166 1.188 -1.255 1.00 0.60 H new ATOM 0 HE2 PHE A 89 5.254 2.388 -1.121 1.00 0.50 H new ATOM 0 HZ PHE A 89 3.348 1.678 -2.418 1.00 0.56 H new ATOM 1044 N LEU A 90 5.046 0.759 4.190 1.00 0.45 N ATOM 1045 CA LEU A 90 6.338 0.153 3.918 1.00 0.44 C ATOM 1046 C LEU A 90 6.340 -1.342 4.199 1.00 0.43 C ATOM 1047 O LEU A 90 6.760 -2.140 3.357 1.00 0.46 O ATOM 1048 CB LEU A 90 7.379 0.845 4.778 1.00 0.46 C ATOM 1049 CG LEU A 90 8.747 1.026 4.121 1.00 0.60 C ATOM 1050 CD1 LEU A 90 9.540 2.107 4.831 1.00 1.41 C ATOM 1051 CD2 LEU A 90 9.524 -0.283 4.123 1.00 1.14 C ATOM 0 H LEU A 90 5.031 1.340 5.028 1.00 0.45 H new ATOM 0 HA LEU A 90 6.566 0.277 2.859 1.00 0.44 H new ATOM 0 HB2 LEU A 90 6.998 1.825 5.064 1.00 0.46 H new ATOM 0 HB3 LEU A 90 7.507 0.273 5.697 1.00 0.46 H new ATOM 0 HG LEU A 90 8.588 1.332 3.087 1.00 0.60 H new ATOM 0 HD11 LEU A 90 10.511 2.222 4.349 1.00 1.41 H new ATOM 0 HD12 LEU A 90 8.996 3.050 4.780 1.00 1.41 H new ATOM 0 HD13 LEU A 90 9.684 1.827 5.875 1.00 1.41 H new ATOM 0 HD21 LEU A 90 10.494 -0.131 3.651 1.00 1.14 H new ATOM 0 HD22 LEU A 90 9.669 -0.619 5.150 1.00 1.14 H new ATOM 0 HD23 LEU A 90 8.966 -1.038 3.570 1.00 1.14 H new ATOM 1063 N ASP A 91 5.855 -1.717 5.377 1.00 0.45 N ATOM 1064 CA ASP A 91 5.863 -3.114 5.810 1.00 0.50 C ATOM 1065 C ASP A 91 4.955 -3.981 4.952 1.00 0.52 C ATOM 1066 O ASP A 91 4.881 -5.186 5.144 1.00 0.59 O ATOM 1067 CB ASP A 91 5.461 -3.245 7.278 1.00 0.56 C ATOM 1068 CG ASP A 91 4.233 -2.442 7.647 1.00 1.14 C ATOM 1069 OD1 ASP A 91 4.375 -1.227 7.899 1.00 1.85 O ATOM 1070 OD2 ASP A 91 3.133 -3.027 7.716 1.00 1.84 O ATOM 0 H ASP A 91 5.449 -1.071 6.054 1.00 0.45 H new ATOM 0 HA ASP A 91 6.887 -3.468 5.691 1.00 0.50 H new ATOM 0 HB2 ASP A 91 5.278 -4.296 7.503 1.00 0.56 H new ATOM 0 HB3 ASP A 91 6.294 -2.926 7.904 1.00 0.56 H new ATOM 1075 N ILE A 92 4.265 -3.353 4.025 1.00 0.51 N ATOM 1076 CA ILE A 92 3.361 -4.031 3.110 1.00 0.55 C ATOM 1077 C ILE A 92 4.078 -4.439 1.850 1.00 0.53 C ATOM 1078 O ILE A 92 3.876 -5.533 1.319 1.00 0.60 O ATOM 1079 CB ILE A 92 2.221 -3.090 2.777 1.00 0.58 C ATOM 1080 CG1 ILE A 92 1.588 -2.687 4.086 1.00 0.65 C ATOM 1081 CG2 ILE A 92 1.218 -3.747 1.841 1.00 0.62 C ATOM 1082 CD1 ILE A 92 0.604 -1.547 3.976 1.00 1.30 C ATOM 0 H ILE A 92 4.314 -2.344 3.880 1.00 0.51 H new ATOM 0 HA ILE A 92 2.978 -4.935 3.583 1.00 0.55 H new ATOM 0 HB ILE A 92 2.587 -2.210 2.248 1.00 0.58 H new ATOM 0 HG12 ILE A 92 1.078 -3.552 4.511 1.00 0.65 H new ATOM 0 HG13 ILE A 92 2.375 -2.406 4.785 1.00 0.65 H new ATOM 0 HG21 ILE A 92 0.412 -3.046 1.621 1.00 0.62 H new ATOM 0 HG22 ILE A 92 1.717 -4.029 0.914 1.00 0.62 H new ATOM 0 HG23 ILE A 92 0.805 -4.637 2.317 1.00 0.62 H new ATOM 0 HD11 ILE A 92 0.196 -1.322 4.962 1.00 1.30 H new ATOM 0 HD12 ILE A 92 1.111 -0.666 3.583 1.00 1.30 H new ATOM 0 HD13 ILE A 92 -0.207 -1.830 3.304 1.00 1.30 H new ATOM 1094 N MET A 93 4.942 -3.571 1.388 1.00 0.47 N ATOM 1095 CA MET A 93 5.775 -3.885 0.257 1.00 0.48 C ATOM 1096 C MET A 93 6.824 -4.897 0.673 1.00 0.49 C ATOM 1097 O MET A 93 7.390 -5.599 -0.156 1.00 0.55 O ATOM 1098 CB MET A 93 6.397 -2.623 -0.297 1.00 0.50 C ATOM 1099 CG MET A 93 5.346 -1.625 -0.747 1.00 0.61 C ATOM 1100 SD MET A 93 6.043 -0.311 -1.757 1.00 0.57 S ATOM 1101 CE MET A 93 6.703 -1.284 -3.108 1.00 0.63 C ATOM 0 H MET A 93 5.086 -2.640 1.779 1.00 0.47 H new ATOM 0 HA MET A 93 5.174 -4.326 -0.538 1.00 0.48 H new ATOM 0 HB2 MET A 93 7.030 -2.166 0.464 1.00 0.50 H new ATOM 0 HB3 MET A 93 7.042 -2.875 -1.139 1.00 0.50 H new ATOM 0 HG2 MET A 93 4.573 -2.145 -1.313 1.00 0.61 H new ATOM 0 HG3 MET A 93 4.862 -1.190 0.128 1.00 0.61 H new ATOM 0 HE1 MET A 93 7.787 -1.172 -3.142 1.00 0.63 H new ATOM 0 HE2 MET A 93 6.452 -2.334 -2.957 1.00 0.63 H new ATOM 0 HE3 MET A 93 6.273 -0.940 -4.048 1.00 0.63 H new ATOM 1111 N THR A 94 7.085 -4.958 1.971 1.00 0.48 N ATOM 1112 CA THR A 94 7.899 -6.021 2.527 1.00 0.54 C ATOM 1113 C THR A 94 7.022 -7.121 3.122 1.00 0.61 C ATOM 1114 O THR A 94 7.525 -8.125 3.613 1.00 0.74 O ATOM 1115 CB THR A 94 8.874 -5.508 3.597 1.00 0.59 C ATOM 1116 OG1 THR A 94 8.156 -5.056 4.754 1.00 0.64 O ATOM 1117 CG2 THR A 94 9.709 -4.366 3.046 1.00 0.60 C ATOM 0 H THR A 94 6.744 -4.283 2.655 1.00 0.48 H new ATOM 0 HA THR A 94 8.486 -6.428 1.703 1.00 0.54 H new ATOM 0 HB THR A 94 9.531 -6.330 3.881 1.00 0.59 H new ATOM 0 HG1 THR A 94 8.791 -4.734 5.428 1.00 0.64 H new ATOM 0 HG21 THR A 94 10.395 -4.013 3.816 1.00 0.60 H new ATOM 0 HG22 THR A 94 10.278 -4.714 2.184 1.00 0.60 H new ATOM 0 HG23 THR A 94 9.054 -3.550 2.742 1.00 0.60 H new ATOM 1125 N GLU A 95 5.709 -6.920 3.111 1.00 0.58 N ATOM 1126 CA GLU A 95 4.796 -7.907 3.668 1.00 0.68 C ATOM 1127 C GLU A 95 4.790 -9.136 2.773 1.00 0.71 C ATOM 1128 O GLU A 95 5.140 -10.244 3.186 1.00 0.79 O ATOM 1129 CB GLU A 95 3.372 -7.351 3.778 1.00 0.72 C ATOM 1130 CG GLU A 95 2.453 -8.093 4.745 1.00 0.92 C ATOM 1131 CD GLU A 95 2.241 -9.554 4.400 1.00 1.32 C ATOM 1132 OE1 GLU A 95 1.409 -9.848 3.518 1.00 2.09 O ATOM 1133 OE2 GLU A 95 2.902 -10.412 5.022 1.00 1.67 O ATOM 0 H GLU A 95 5.258 -6.090 2.726 1.00 0.58 H new ATOM 0 HA GLU A 95 5.137 -8.166 4.670 1.00 0.68 H new ATOM 0 HB2 GLU A 95 3.430 -6.307 4.087 1.00 0.72 H new ATOM 0 HB3 GLU A 95 2.917 -7.365 2.788 1.00 0.72 H new ATOM 0 HG2 GLU A 95 2.870 -8.025 5.750 1.00 0.92 H new ATOM 0 HG3 GLU A 95 1.485 -7.592 4.767 1.00 0.92 H new ATOM 1140 N LYS A 96 4.457 -8.893 1.514 1.00 0.68 N ATOM 1141 CA LYS A 96 4.099 -9.952 0.589 1.00 0.75 C ATOM 1142 C LYS A 96 5.282 -10.817 0.134 1.00 0.77 C ATOM 1143 O LYS A 96 5.086 -11.767 -0.604 1.00 0.90 O ATOM 1144 CB LYS A 96 3.353 -9.370 -0.616 1.00 0.78 C ATOM 1145 CG LYS A 96 4.017 -8.154 -1.252 1.00 0.75 C ATOM 1146 CD LYS A 96 5.233 -8.524 -2.083 1.00 0.89 C ATOM 1147 CE LYS A 96 6.514 -8.046 -1.435 1.00 0.80 C ATOM 1148 NZ LYS A 96 7.468 -7.479 -2.431 1.00 1.16 N ATOM 0 H LYS A 96 4.428 -7.958 1.108 1.00 0.68 H new ATOM 0 HA LYS A 96 3.443 -10.627 1.139 1.00 0.75 H new ATOM 0 HB2 LYS A 96 3.251 -10.148 -1.373 1.00 0.78 H new ATOM 0 HB3 LYS A 96 2.346 -9.095 -0.304 1.00 0.78 H new ATOM 0 HG2 LYS A 96 3.294 -7.637 -1.883 1.00 0.75 H new ATOM 0 HG3 LYS A 96 4.314 -7.456 -0.470 1.00 0.75 H new ATOM 0 HD2 LYS A 96 5.271 -9.606 -2.212 1.00 0.89 H new ATOM 0 HD3 LYS A 96 5.142 -8.087 -3.077 1.00 0.89 H new ATOM 0 HE2 LYS A 96 6.281 -7.290 -0.686 1.00 0.80 H new ATOM 0 HE3 LYS A 96 6.988 -8.877 -0.912 1.00 0.80 H new ATOM 0 HZ1 LYS A 96 8.438 -7.556 -2.065 1.00 1.16 H new ATOM 0 HZ2 LYS A 96 7.391 -8.006 -3.324 1.00 1.16 H new ATOM 0 HZ3 LYS A 96 7.240 -6.478 -2.599 1.00 1.16 H new ATOM 1162 N ILE A 97 6.506 -10.480 0.532 1.00 0.72 N ATOM 1163 CA ILE A 97 7.660 -11.336 0.219 1.00 0.78 C ATOM 1164 C ILE A 97 7.929 -12.320 1.346 1.00 0.86 C ATOM 1165 O ILE A 97 8.555 -13.361 1.150 1.00 0.97 O ATOM 1166 CB ILE A 97 8.957 -10.538 -0.073 1.00 0.78 C ATOM 1167 CG1 ILE A 97 9.092 -9.321 0.841 1.00 0.73 C ATOM 1168 CG2 ILE A 97 9.030 -10.139 -1.533 1.00 0.90 C ATOM 1169 CD1 ILE A 97 9.589 -9.680 2.219 1.00 0.79 C ATOM 0 H ILE A 97 6.728 -9.638 1.062 1.00 0.72 H new ATOM 0 HA ILE A 97 7.388 -11.870 -0.691 1.00 0.78 H new ATOM 0 HB ILE A 97 9.800 -11.195 0.140 1.00 0.78 H new ATOM 0 HG12 ILE A 97 9.777 -8.605 0.387 1.00 0.73 H new ATOM 0 HG13 ILE A 97 8.124 -8.826 0.926 1.00 0.73 H new ATOM 0 HG21 ILE A 97 9.949 -9.581 -1.712 1.00 0.90 H new ATOM 0 HG22 ILE A 97 9.022 -11.034 -2.156 1.00 0.90 H new ATOM 0 HG23 ILE A 97 8.172 -9.515 -1.783 1.00 0.90 H new ATOM 0 HD11 ILE A 97 9.666 -8.777 2.825 1.00 0.79 H new ATOM 0 HD12 ILE A 97 8.891 -10.374 2.688 1.00 0.79 H new ATOM 0 HD13 ILE A 97 10.570 -10.149 2.141 1.00 0.79 H new ATOM 1181 N LYS A 98 7.445 -11.977 2.521 1.00 0.93 N ATOM 1182 CA LYS A 98 7.639 -12.790 3.705 1.00 1.13 C ATOM 1183 C LYS A 98 6.473 -13.762 3.835 1.00 1.19 C ATOM 1184 O LYS A 98 6.661 -14.977 3.904 1.00 1.39 O ATOM 1185 CB LYS A 98 7.769 -11.857 4.908 1.00 1.33 C ATOM 1186 CG LYS A 98 7.077 -12.327 6.169 1.00 1.54 C ATOM 1187 CD LYS A 98 6.794 -11.148 7.074 1.00 1.29 C ATOM 1188 CE LYS A 98 6.044 -10.048 6.324 1.00 1.14 C ATOM 1189 NZ LYS A 98 5.752 -8.890 7.207 1.00 1.56 N ATOM 0 H LYS A 98 6.906 -11.127 2.683 1.00 0.93 H new ATOM 0 HA LYS A 98 8.549 -13.387 3.643 1.00 1.13 H new ATOM 0 HB2 LYS A 98 8.828 -11.717 5.125 1.00 1.33 H new ATOM 0 HB3 LYS A 98 7.367 -10.881 4.635 1.00 1.33 H new ATOM 0 HG2 LYS A 98 6.146 -12.833 5.915 1.00 1.54 H new ATOM 0 HG3 LYS A 98 7.703 -13.053 6.688 1.00 1.54 H new ATOM 0 HD2 LYS A 98 6.205 -11.476 7.930 1.00 1.29 H new ATOM 0 HD3 LYS A 98 7.731 -10.752 7.465 1.00 1.29 H new ATOM 0 HE2 LYS A 98 6.638 -9.717 5.472 1.00 1.14 H new ATOM 0 HE3 LYS A 98 5.111 -10.448 5.926 1.00 1.14 H new ATOM 0 HZ1 LYS A 98 4.944 -8.358 6.826 1.00 1.56 H new ATOM 0 HZ2 LYS A 98 5.522 -9.231 8.162 1.00 1.56 H new ATOM 0 HZ3 LYS A 98 6.585 -8.269 7.252 1.00 1.56 H new ATOM 1203 N ASN A 99 5.265 -13.224 3.829 1.00 1.11 N ATOM 1204 CA ASN A 99 4.078 -14.043 3.713 1.00 1.24 C ATOM 1205 C ASN A 99 3.653 -14.031 2.252 1.00 1.27 C ATOM 1206 O ASN A 99 2.588 -13.541 1.892 1.00 1.57 O ATOM 1207 CB ASN A 99 2.958 -13.537 4.632 1.00 1.30 C ATOM 1208 CG ASN A 99 1.731 -14.438 4.622 1.00 1.53 C ATOM 1209 OD1 ASN A 99 1.679 -15.443 5.332 1.00 1.97 O ATOM 1210 ND2 ASN A 99 0.729 -14.074 3.837 1.00 1.86 N ATOM 0 H ASN A 99 5.084 -12.223 3.903 1.00 1.11 H new ATOM 0 HA ASN A 99 4.291 -15.064 4.031 1.00 1.24 H new ATOM 0 HB2 ASN A 99 3.338 -13.460 5.651 1.00 1.30 H new ATOM 0 HB3 ASN A 99 2.668 -12.533 4.323 1.00 1.30 H new ATOM 0 HD21 ASN A 99 -0.124 -14.633 3.806 1.00 1.86 H new ATOM 0 HD22 ASN A 99 0.810 -13.235 3.263 1.00 1.86 H new ATOM 1217 N ARG A 100 4.545 -14.521 1.400 1.00 1.20 N ATOM 1218 CA ARG A 100 4.291 -14.532 -0.033 1.00 1.28 C ATOM 1219 C ARG A 100 3.370 -15.686 -0.421 1.00 1.61 C ATOM 1220 O ARG A 100 2.942 -15.792 -1.570 1.00 1.75 O ATOM 1221 CB ARG A 100 5.597 -14.606 -0.831 1.00 1.26 C ATOM 1222 CG ARG A 100 6.358 -15.908 -0.700 1.00 1.58 C ATOM 1223 CD ARG A 100 7.593 -15.892 -1.585 1.00 1.70 C ATOM 1224 NE ARG A 100 8.589 -14.926 -1.130 1.00 2.35 N ATOM 1225 CZ ARG A 100 9.485 -14.344 -1.929 1.00 2.88 C ATOM 1226 NH1 ARG A 100 9.496 -14.604 -3.234 1.00 2.86 N ATOM 1227 NH2 ARG A 100 10.369 -13.497 -1.423 1.00 3.81 N ATOM 0 H ARG A 100 5.445 -14.914 1.675 1.00 1.20 H new ATOM 0 HA ARG A 100 3.793 -13.595 -0.280 1.00 1.28 H new ATOM 0 HB2 ARG A 100 5.371 -14.440 -1.884 1.00 1.26 H new ATOM 0 HB3 ARG A 100 6.246 -13.790 -0.512 1.00 1.26 H new ATOM 0 HG2 ARG A 100 6.649 -16.063 0.339 1.00 1.58 H new ATOM 0 HG3 ARG A 100 5.714 -16.742 -0.978 1.00 1.58 H new ATOM 0 HD2 ARG A 100 8.037 -16.887 -1.603 1.00 1.70 H new ATOM 0 HD3 ARG A 100 7.301 -15.655 -2.608 1.00 1.70 H new ATOM 0 HE ARG A 100 8.600 -14.681 -0.140 1.00 2.35 H new ATOM 0 HH11 ARG A 100 8.816 -15.253 -3.631 1.00 2.86 H new ATOM 0 HH12 ARG A 100 10.184 -14.155 -3.838 1.00 2.86 H new ATOM 0 HH21 ARG A 100 10.364 -13.291 -0.424 1.00 3.81 H new ATOM 0 HH22 ARG A 100 11.055 -13.051 -2.032 1.00 3.81 H new