USER MOD reduce.3.24.130724 H: found=0, std=0, add=583, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 580 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 15 GLN : amide:sc= -3.05! C(o=-7.2!,f=-4!) USER MOD Set 1.2: A 55 THR OG1 : rot 60:sc= -4.12! USER MOD Single : A 1 SER N :NH3+ -150:sc= 0.062 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0.411 USER MOD Single : A 2 HIS : no HD1:sc= -3.22! C(o=-3.2!,f=-2.9!) USER MOD Single : A 3 SER OG : rot 170:sc= -0.154 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot -58:sc= -3.35! USER MOD Single : A 14 THR OG1 : rot 72:sc= 1.13 USER MOD Single : A 27 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 33 CYS SG : rot 180:sc= 0 USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 GLN : amide:sc= -1.5 K(o=-1.5,f=-3.2!) USER MOD Single : A 40 SER OG : rot -171:sc= 0.2 USER MOD Single : A 41 SER OG : rot 180:sc= -0.716 USER MOD Single : A 44 THR OG1 : rot 96:sc= -1.32 USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 59 THR OG1 : rot 180:sc= -0.247 USER MOD Single : A 63 SER OG : rot 180:sc= 0 USER MOD Single : A 67 TYR OH : rot 180:sc= 0 USER MOD Single : A 72 THR OG1 : rot 43:sc= -0.0273 USER MOD Single : A 73 THR OG1 : rot 180:sc= 0 USER MOD Single : A 75 SER OG : rot 180:sc= 0 USER MOD Single : A 76 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 80 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -5.318 -3.812 12.655 1.00 5.77 N ATOM 2 CA SER A 1 -4.665 -5.105 12.760 1.00 5.45 C ATOM 3 C SER A 1 -3.149 -4.920 12.859 1.00 4.63 C ATOM 4 O SER A 1 -2.614 -4.726 13.949 1.00 5.20 O ATOM 5 CB SER A 1 -5.014 -5.997 11.567 1.00 5.68 C ATOM 6 OG SER A 1 -4.907 -5.299 10.329 1.00 5.86 O ATOM 0 H1 SER A 1 -6.265 -3.865 13.082 1.00 5.77 H new ATOM 0 H2 SER A 1 -4.753 -3.096 13.154 1.00 5.77 H new ATOM 0 H3 SER A 1 -5.405 -3.547 11.653 1.00 5.77 H new ATOM 0 HA SER A 1 -5.024 -5.597 13.664 1.00 5.45 H new ATOM 0 HB2 SER A 1 -4.350 -6.861 11.554 1.00 5.68 H new ATOM 0 HB3 SER A 1 -6.029 -6.376 11.683 1.00 5.68 H new ATOM 0 HG SER A 1 -5.136 -5.903 9.592 1.00 5.86 H new ATOM 12 N HIS A 2 -2.501 -4.987 11.706 1.00 3.77 N ATOM 13 CA HIS A 2 -1.058 -4.829 11.649 1.00 3.19 C ATOM 14 C HIS A 2 -0.557 -5.192 10.249 1.00 2.68 C ATOM 15 O HIS A 2 -1.353 -5.424 9.341 1.00 2.95 O ATOM 16 CB HIS A 2 -0.378 -5.642 12.751 1.00 3.80 C ATOM 17 CG HIS A 2 -1.124 -6.897 13.137 1.00 4.30 C ATOM 18 ND1 HIS A 2 -1.675 -7.758 12.205 1.00 4.49 N ATOM 19 CD2 HIS A 2 -1.403 -7.428 14.363 1.00 5.50 C ATOM 20 CE1 HIS A 2 -2.258 -8.758 12.851 1.00 5.49 C ATOM 21 NE2 HIS A 2 -2.089 -8.550 14.188 1.00 5.96 N ATOM 0 H HIS A 2 -2.949 -5.149 10.804 1.00 3.77 H new ATOM 0 HA HIS A 2 -0.795 -3.787 11.833 1.00 3.19 H new ATOM 0 HB2 HIS A 2 0.625 -5.914 12.421 1.00 3.80 H new ATOM 0 HB3 HIS A 2 -0.263 -5.013 13.634 1.00 3.80 H new ATOM 0 HD2 HIS A 2 -1.114 -7.006 15.314 1.00 5.50 H new ATOM 0 HE1 HIS A 2 -2.776 -9.591 12.398 1.00 5.49 H new ATOM 0 HE2 HIS A 2 -2.433 -9.157 14.932 1.00 5.96 H new ATOM 29 N SER A 3 0.761 -5.230 10.119 1.00 2.24 N ATOM 30 CA SER A 3 1.377 -5.561 8.846 1.00 1.86 C ATOM 31 C SER A 3 0.935 -4.563 7.774 1.00 1.87 C ATOM 32 O SER A 3 -0.089 -3.900 7.924 1.00 2.38 O ATOM 33 CB SER A 3 1.027 -6.989 8.419 1.00 2.03 C ATOM 34 OG SER A 3 1.365 -7.235 7.056 1.00 2.25 O ATOM 0 H SER A 3 1.419 -5.037 10.874 1.00 2.24 H new ATOM 0 HA SER A 3 2.459 -5.501 8.965 1.00 1.86 H new ATOM 0 HB2 SER A 3 1.554 -7.698 9.057 1.00 2.03 H new ATOM 0 HB3 SER A 3 -0.039 -7.160 8.565 1.00 2.03 H new ATOM 0 HG SER A 3 1.279 -8.192 6.865 1.00 2.25 H new ATOM 40 N VAL A 4 1.731 -4.486 6.717 1.00 1.61 N ATOM 41 CA VAL A 4 1.433 -3.581 5.621 1.00 1.63 C ATOM 42 C VAL A 4 2.227 -4.006 4.384 1.00 1.55 C ATOM 43 O VAL A 4 2.591 -3.170 3.558 1.00 1.94 O ATOM 44 CB VAL A 4 1.715 -2.137 6.045 1.00 1.82 C ATOM 45 CG1 VAL A 4 3.174 -1.965 6.471 1.00 2.55 C ATOM 46 CG2 VAL A 4 1.351 -1.157 4.928 1.00 1.92 C ATOM 0 H VAL A 4 2.582 -5.036 6.597 1.00 1.61 H new ATOM 0 HA VAL A 4 0.376 -3.630 5.361 1.00 1.63 H new ATOM 0 HB VAL A 4 1.086 -1.912 6.907 1.00 1.82 H new ATOM 0 HG11 VAL A 4 3.347 -0.930 6.767 1.00 2.55 H new ATOM 0 HG12 VAL A 4 3.387 -2.624 7.313 1.00 2.55 H new ATOM 0 HG13 VAL A 4 3.829 -2.218 5.637 1.00 2.55 H new ATOM 0 HG21 VAL A 4 1.561 -0.139 5.255 1.00 1.92 H new ATOM 0 HG22 VAL A 4 1.941 -1.382 4.040 1.00 1.92 H new ATOM 0 HG23 VAL A 4 0.291 -1.251 4.692 1.00 1.92 H new ATOM 56 N LYS A 5 2.471 -5.305 4.295 1.00 1.43 N ATOM 57 CA LYS A 5 3.213 -5.851 3.172 1.00 1.37 C ATOM 58 C LYS A 5 2.574 -5.380 1.864 1.00 1.48 C ATOM 59 O LYS A 5 1.379 -5.577 1.647 1.00 1.85 O ATOM 60 CB LYS A 5 3.322 -7.373 3.290 1.00 1.39 C ATOM 61 CG LYS A 5 4.743 -7.794 3.663 1.00 1.77 C ATOM 62 CD LYS A 5 5.494 -8.333 2.444 1.00 1.96 C ATOM 63 CE LYS A 5 6.098 -9.708 2.736 1.00 2.67 C ATOM 64 NZ LYS A 5 7.019 -10.111 1.649 1.00 3.02 N ATOM 0 H LYS A 5 2.168 -5.995 4.982 1.00 1.43 H new ATOM 0 HA LYS A 5 4.238 -5.480 3.178 1.00 1.37 H new ATOM 0 HB2 LYS A 5 2.622 -7.734 4.044 1.00 1.39 H new ATOM 0 HB3 LYS A 5 3.038 -7.836 2.345 1.00 1.39 H new ATOM 0 HG2 LYS A 5 5.281 -6.942 4.078 1.00 1.77 H new ATOM 0 HG3 LYS A 5 4.708 -8.558 4.440 1.00 1.77 H new ATOM 0 HD2 LYS A 5 4.814 -8.403 1.595 1.00 1.96 H new ATOM 0 HD3 LYS A 5 6.284 -7.637 2.162 1.00 1.96 H new ATOM 0 HE2 LYS A 5 6.635 -9.682 3.684 1.00 2.67 H new ATOM 0 HE3 LYS A 5 5.303 -10.446 2.840 1.00 2.67 H new ATOM 0 HZ1 LYS A 5 7.420 -11.046 1.863 1.00 3.02 H new ATOM 0 HZ2 LYS A 5 6.497 -10.155 0.750 1.00 3.02 H new ATOM 0 HZ3 LYS A 5 7.787 -9.415 1.569 1.00 3.02 H new ATOM 78 N ILE A 6 3.398 -4.767 1.028 1.00 1.91 N ATOM 79 CA ILE A 6 2.927 -4.266 -0.253 1.00 2.09 C ATOM 80 C ILE A 6 2.217 -5.392 -1.007 1.00 1.71 C ATOM 81 O ILE A 6 2.730 -6.506 -1.094 1.00 2.13 O ATOM 82 CB ILE A 6 4.079 -3.633 -1.037 1.00 2.64 C ATOM 83 CG1 ILE A 6 4.806 -4.679 -1.884 1.00 1.86 C ATOM 84 CG2 ILE A 6 5.035 -2.888 -0.102 1.00 4.49 C ATOM 85 CD1 ILE A 6 5.651 -5.604 -1.007 1.00 2.06 C ATOM 0 H ILE A 6 4.388 -4.606 1.212 1.00 1.91 H new ATOM 0 HA ILE A 6 2.197 -3.471 -0.105 1.00 2.09 H new ATOM 0 HB ILE A 6 3.661 -2.897 -1.723 1.00 2.64 H new ATOM 0 HG12 ILE A 6 4.079 -5.267 -2.444 1.00 1.86 H new ATOM 0 HG13 ILE A 6 5.444 -4.181 -2.614 1.00 1.86 H new ATOM 0 HG21 ILE A 6 5.844 -2.448 -0.685 1.00 4.49 H new ATOM 0 HG22 ILE A 6 4.493 -2.099 0.420 1.00 4.49 H new ATOM 0 HG23 ILE A 6 5.450 -3.586 0.626 1.00 4.49 H new ATOM 0 HD11 ILE A 6 6.157 -6.338 -1.634 1.00 2.06 H new ATOM 0 HD12 ILE A 6 6.393 -5.016 -0.467 1.00 2.06 H new ATOM 0 HD13 ILE A 6 5.007 -6.119 -0.294 1.00 2.06 H new ATOM 97 N TYR A 7 1.044 -5.062 -1.531 1.00 1.24 N ATOM 98 CA TYR A 7 0.258 -6.032 -2.273 1.00 0.92 C ATOM 99 C TYR A 7 -0.760 -5.334 -3.178 1.00 0.71 C ATOM 100 O TYR A 7 -0.889 -4.112 -3.146 1.00 0.74 O ATOM 101 CB TYR A 7 -0.491 -6.858 -1.226 1.00 0.65 C ATOM 102 CG TYR A 7 0.309 -8.042 -0.679 1.00 0.78 C ATOM 103 CD1 TYR A 7 0.829 -8.982 -1.545 1.00 1.94 C ATOM 104 CD2 TYR A 7 0.511 -8.170 0.680 1.00 1.90 C ATOM 105 CE1 TYR A 7 1.583 -10.097 -1.031 1.00 2.19 C ATOM 106 CE2 TYR A 7 1.263 -9.285 1.195 1.00 1.95 C ATOM 107 CZ TYR A 7 1.762 -10.193 0.314 1.00 1.33 C ATOM 108 OH TYR A 7 2.474 -11.245 0.801 1.00 1.64 O ATOM 0 H TYR A 7 0.620 -4.137 -1.456 1.00 1.24 H new ATOM 0 HA TYR A 7 0.901 -6.644 -2.906 1.00 0.92 H new ATOM 0 HB2 TYR A 7 -0.771 -6.208 -0.397 1.00 0.65 H new ATOM 0 HB3 TYR A 7 -1.416 -7.230 -1.666 1.00 0.65 H new ATOM 0 HD1 TYR A 7 0.671 -8.882 -2.609 1.00 1.94 H new ATOM 0 HD2 TYR A 7 0.105 -7.434 1.358 1.00 1.90 H new ATOM 0 HE1 TYR A 7 1.996 -10.839 -1.698 1.00 2.19 H new ATOM 0 HE2 TYR A 7 1.427 -9.398 2.257 1.00 1.95 H new ATOM 0 HH TYR A 7 2.522 -11.183 1.778 1.00 1.64 H new ATOM 118 N ASP A 8 -1.456 -6.142 -3.965 1.00 0.60 N ATOM 119 CA ASP A 8 -2.458 -5.619 -4.877 1.00 0.45 C ATOM 120 C ASP A 8 -3.791 -5.483 -4.140 1.00 0.43 C ATOM 121 O ASP A 8 -4.839 -5.845 -4.674 1.00 0.57 O ATOM 122 CB ASP A 8 -2.667 -6.560 -6.065 1.00 0.53 C ATOM 123 CG ASP A 8 -3.018 -8.001 -5.693 1.00 0.89 C ATOM 124 OD1 ASP A 8 -3.983 -8.169 -4.916 1.00 1.77 O ATOM 125 OD2 ASP A 8 -2.314 -8.905 -6.195 1.00 2.06 O ATOM 0 H ASP A 8 -1.345 -7.156 -3.989 1.00 0.60 H new ATOM 0 HA ASP A 8 -2.111 -4.652 -5.241 1.00 0.45 H new ATOM 0 HB2 ASP A 8 -3.463 -6.158 -6.692 1.00 0.53 H new ATOM 0 HB3 ASP A 8 -1.759 -6.567 -6.668 1.00 0.53 H new ATOM 130 N THR A 9 -3.709 -4.961 -2.925 1.00 0.52 N ATOM 131 CA THR A 9 -4.897 -4.774 -2.110 1.00 0.56 C ATOM 132 C THR A 9 -5.346 -3.312 -2.147 1.00 0.49 C ATOM 133 O THR A 9 -4.919 -2.507 -1.321 1.00 0.52 O ATOM 134 CB THR A 9 -4.586 -5.278 -0.698 1.00 0.67 C ATOM 135 OG1 THR A 9 -5.697 -4.841 0.079 1.00 0.79 O ATOM 136 CG2 THR A 9 -3.389 -4.561 -0.071 1.00 0.69 C ATOM 0 H THR A 9 -2.839 -4.662 -2.486 1.00 0.52 H new ATOM 0 HA THR A 9 -5.737 -5.349 -2.499 1.00 0.56 H new ATOM 0 HB THR A 9 -4.391 -6.350 -0.730 1.00 0.67 H new ATOM 0 HG1 THR A 9 -5.773 -3.866 0.021 1.00 0.79 H new ATOM 0 HG21 THR A 9 -3.211 -4.956 0.929 1.00 0.69 H new ATOM 0 HG22 THR A 9 -2.505 -4.722 -0.687 1.00 0.69 H new ATOM 0 HG23 THR A 9 -3.597 -3.493 -0.008 1.00 0.69 H new ATOM 144 N CYS A 10 -6.199 -3.013 -3.115 1.00 0.48 N ATOM 145 CA CYS A 10 -6.709 -1.662 -3.273 1.00 0.44 C ATOM 146 C CYS A 10 -8.072 -1.740 -3.963 1.00 0.51 C ATOM 147 O CYS A 10 -8.192 -2.314 -5.045 1.00 0.84 O ATOM 148 CB CYS A 10 -5.730 -0.772 -4.041 1.00 0.42 C ATOM 149 SG CYS A 10 -5.934 1.023 -3.753 1.00 0.46 S ATOM 0 H CYS A 10 -6.550 -3.684 -3.798 1.00 0.48 H new ATOM 0 HA CYS A 10 -6.825 -1.199 -2.293 1.00 0.44 H new ATOM 0 HB2 CYS A 10 -4.713 -1.056 -3.769 1.00 0.42 H new ATOM 0 HB3 CYS A 10 -5.842 -0.969 -5.107 1.00 0.42 H new ATOM 154 N ILE A 11 -9.065 -1.155 -3.311 1.00 0.48 N ATOM 155 CA ILE A 11 -10.416 -1.152 -3.849 1.00 0.57 C ATOM 156 C ILE A 11 -10.763 0.257 -4.333 1.00 0.63 C ATOM 157 O ILE A 11 -11.642 0.429 -5.176 1.00 0.81 O ATOM 158 CB ILE A 11 -11.402 -1.711 -2.823 1.00 0.70 C ATOM 159 CG1 ILE A 11 -11.948 -0.600 -1.924 1.00 0.93 C ATOM 160 CG2 ILE A 11 -10.769 -2.845 -2.014 1.00 0.72 C ATOM 161 CD1 ILE A 11 -10.913 -0.184 -0.877 1.00 1.67 C ATOM 0 H ILE A 11 -8.962 -0.679 -2.415 1.00 0.48 H new ATOM 0 HA ILE A 11 -10.484 -1.812 -4.714 1.00 0.57 H new ATOM 0 HB ILE A 11 -12.250 -2.135 -3.361 1.00 0.70 H new ATOM 0 HG12 ILE A 11 -12.223 0.262 -2.532 1.00 0.93 H new ATOM 0 HG13 ILE A 11 -12.856 -0.942 -1.427 1.00 0.93 H new ATOM 0 HG21 ILE A 11 -11.492 -3.224 -1.292 1.00 0.72 H new ATOM 0 HG22 ILE A 11 -10.472 -3.650 -2.686 1.00 0.72 H new ATOM 0 HG23 ILE A 11 -9.892 -2.470 -1.487 1.00 0.72 H new ATOM 0 HD11 ILE A 11 -11.326 0.607 -0.251 1.00 1.67 H new ATOM 0 HD12 ILE A 11 -10.658 -1.043 -0.256 1.00 1.67 H new ATOM 0 HD13 ILE A 11 -10.016 0.181 -1.377 1.00 1.67 H new ATOM 173 N GLY A 12 -10.055 1.231 -3.777 1.00 0.67 N ATOM 174 CA GLY A 12 -10.278 2.620 -4.141 1.00 0.87 C ATOM 175 C GLY A 12 -10.635 3.458 -2.912 1.00 1.04 C ATOM 176 O GLY A 12 -11.616 4.199 -2.925 1.00 1.51 O ATOM 0 H GLY A 12 -9.327 1.085 -3.078 1.00 0.67 H new ATOM 0 HA2 GLY A 12 -9.383 3.024 -4.614 1.00 0.87 H new ATOM 0 HA3 GLY A 12 -11.082 2.683 -4.875 1.00 0.87 H new ATOM 180 N CYS A 13 -9.818 3.313 -1.880 1.00 0.85 N ATOM 181 CA CYS A 13 -10.034 4.048 -0.645 1.00 1.01 C ATOM 182 C CYS A 13 -8.865 5.015 -0.451 1.00 1.13 C ATOM 183 O CYS A 13 -7.895 4.982 -1.206 1.00 1.29 O ATOM 184 CB CYS A 13 -10.201 3.108 0.551 1.00 0.95 C ATOM 185 SG CYS A 13 -8.784 3.081 1.710 1.00 0.85 S ATOM 0 H CYS A 13 -9.005 2.697 -1.873 1.00 0.85 H new ATOM 0 HA CYS A 13 -10.964 4.612 -0.713 1.00 1.01 H new ATOM 0 HB2 CYS A 13 -11.096 3.398 1.101 1.00 0.95 H new ATOM 0 HB3 CYS A 13 -10.368 2.097 0.180 1.00 0.95 H new ATOM 190 N THR A 14 -8.997 5.856 0.566 1.00 1.36 N ATOM 191 CA THR A 14 -7.964 6.832 0.868 1.00 1.55 C ATOM 192 C THR A 14 -7.317 6.523 2.220 1.00 1.39 C ATOM 193 O THR A 14 -7.434 7.304 3.161 1.00 2.05 O ATOM 194 CB THR A 14 -8.594 8.224 0.801 1.00 2.15 C ATOM 195 OG1 THR A 14 -9.315 8.338 2.025 1.00 3.21 O ATOM 196 CG2 THR A 14 -9.674 8.326 -0.278 1.00 2.54 C ATOM 0 H THR A 14 -9.803 5.881 1.190 1.00 1.36 H new ATOM 0 HA THR A 14 -7.155 6.790 0.138 1.00 1.55 H new ATOM 0 HB THR A 14 -7.818 8.965 0.609 1.00 2.15 H new ATOM 0 HG1 THR A 14 -8.684 8.440 2.768 1.00 3.21 H new ATOM 0 HG21 THR A 14 -10.089 9.334 -0.283 1.00 2.54 H new ATOM 0 HG22 THR A 14 -9.237 8.108 -1.252 1.00 2.54 H new ATOM 0 HG23 THR A 14 -10.467 7.608 -0.068 1.00 2.54 H new ATOM 204 N GLN A 15 -6.648 5.380 2.271 1.00 0.81 N ATOM 205 CA GLN A 15 -5.982 4.957 3.491 1.00 0.85 C ATOM 206 C GLN A 15 -4.699 4.192 3.159 1.00 0.95 C ATOM 207 O GLN A 15 -4.663 3.423 2.200 1.00 2.16 O ATOM 208 CB GLN A 15 -6.916 4.112 4.361 1.00 0.89 C ATOM 209 CG GLN A 15 -6.643 2.619 4.167 1.00 0.85 C ATOM 210 CD GLN A 15 -7.612 1.773 4.994 1.00 0.96 C ATOM 211 OE1 GLN A 15 -8.574 2.262 5.563 1.00 1.14 O ATOM 212 NE2 GLN A 15 -7.306 0.479 5.029 1.00 0.93 N ATOM 0 H GLN A 15 -6.553 4.734 1.487 1.00 0.81 H new ATOM 0 HA GLN A 15 -5.713 5.846 4.062 1.00 0.85 H new ATOM 0 HB2 GLN A 15 -6.781 4.377 5.410 1.00 0.89 H new ATOM 0 HB3 GLN A 15 -7.953 4.332 4.108 1.00 0.89 H new ATOM 0 HG2 GLN A 15 -6.739 2.362 3.112 1.00 0.85 H new ATOM 0 HG3 GLN A 15 -5.617 2.392 4.458 1.00 0.85 H new ATOM 0 HE21 GLN A 15 -6.486 0.135 4.530 1.00 0.93 H new ATOM 0 HE22 GLN A 15 -7.892 -0.170 5.555 1.00 0.93 H new ATOM 221 N CYS A 16 -3.679 4.430 3.970 1.00 0.95 N ATOM 222 CA CYS A 16 -2.398 3.774 3.773 1.00 0.73 C ATOM 223 C CYS A 16 -1.559 4.631 2.825 1.00 0.70 C ATOM 224 O CYS A 16 -0.330 4.582 2.861 1.00 0.85 O ATOM 225 CB CYS A 16 -2.568 2.345 3.252 1.00 0.57 C ATOM 226 SG CYS A 16 -2.373 2.161 1.442 1.00 0.58 S ATOM 0 H CYS A 16 -3.714 5.068 4.765 1.00 0.95 H new ATOM 0 HA CYS A 16 -1.883 3.683 4.729 1.00 0.73 H new ATOM 0 HB2 CYS A 16 -1.841 1.703 3.749 1.00 0.57 H new ATOM 0 HB3 CYS A 16 -3.557 1.985 3.535 1.00 0.57 H new ATOM 231 N VAL A 17 -2.255 5.398 1.999 1.00 0.72 N ATOM 232 CA VAL A 17 -1.588 6.265 1.042 1.00 0.76 C ATOM 233 C VAL A 17 -1.663 7.712 1.534 1.00 0.82 C ATOM 234 O VAL A 17 -1.482 8.646 0.755 1.00 0.99 O ATOM 235 CB VAL A 17 -2.196 6.075 -0.349 1.00 0.78 C ATOM 236 CG1 VAL A 17 -1.632 7.097 -1.339 1.00 1.19 C ATOM 237 CG2 VAL A 17 -1.978 4.646 -0.852 1.00 1.09 C ATOM 0 H VAL A 17 -3.274 5.437 1.972 1.00 0.72 H new ATOM 0 HA VAL A 17 -0.533 6.003 0.960 1.00 0.76 H new ATOM 0 HB VAL A 17 -3.270 6.243 -0.271 1.00 0.78 H new ATOM 0 HG11 VAL A 17 -2.081 6.940 -2.320 1.00 1.19 H new ATOM 0 HG12 VAL A 17 -1.862 8.105 -0.992 1.00 1.19 H new ATOM 0 HG13 VAL A 17 -0.551 6.976 -1.411 1.00 1.19 H new ATOM 0 HG21 VAL A 17 -2.420 4.538 -1.843 1.00 1.09 H new ATOM 0 HG22 VAL A 17 -0.909 4.439 -0.906 1.00 1.09 H new ATOM 0 HG23 VAL A 17 -2.450 3.943 -0.166 1.00 1.09 H new ATOM 247 N ARG A 18 -1.931 7.851 2.824 1.00 0.81 N ATOM 248 CA ARG A 18 -2.032 9.169 3.428 1.00 0.87 C ATOM 249 C ARG A 18 -1.006 9.316 4.554 1.00 0.71 C ATOM 250 O ARG A 18 -0.269 10.300 4.603 1.00 0.71 O ATOM 251 CB ARG A 18 -3.435 9.411 3.992 1.00 1.17 C ATOM 252 CG ARG A 18 -4.228 10.364 3.096 1.00 1.43 C ATOM 253 CD ARG A 18 -4.440 9.761 1.706 1.00 1.48 C ATOM 254 NE ARG A 18 -3.927 10.685 0.670 1.00 1.56 N ATOM 255 CZ ARG A 18 -4.697 11.532 -0.028 1.00 2.15 C ATOM 256 NH1 ARG A 18 -6.017 11.576 0.194 1.00 3.08 N ATOM 257 NH2 ARG A 18 -4.146 12.335 -0.949 1.00 2.25 N ATOM 0 H ARG A 18 -2.081 7.074 3.467 1.00 0.81 H new ATOM 0 HA ARG A 18 -1.833 9.906 2.650 1.00 0.87 H new ATOM 0 HB2 ARG A 18 -3.965 8.462 4.079 1.00 1.17 H new ATOM 0 HB3 ARG A 18 -3.360 9.828 4.996 1.00 1.17 H new ATOM 0 HG2 ARG A 18 -5.193 10.580 3.554 1.00 1.43 H new ATOM 0 HG3 ARG A 18 -3.697 11.312 3.008 1.00 1.43 H new ATOM 0 HD2 ARG A 18 -3.928 8.801 1.635 1.00 1.48 H new ATOM 0 HD3 ARG A 18 -5.500 9.570 1.541 1.00 1.48 H new ATOM 0 HE ARG A 18 -2.926 10.677 0.475 1.00 1.56 H new ATOM 0 HH11 ARG A 18 -6.437 10.965 0.894 1.00 3.08 H new ATOM 0 HH12 ARG A 18 -6.602 12.221 -0.337 1.00 3.08 H new ATOM 0 HH21 ARG A 18 -3.141 12.302 -1.119 1.00 2.25 H new ATOM 0 HH22 ARG A 18 -4.732 12.979 -1.480 1.00 2.25 H new ATOM 271 N ALA A 19 -0.990 8.323 5.432 1.00 0.80 N ATOM 272 CA ALA A 19 -0.066 8.330 6.553 1.00 0.92 C ATOM 273 C ALA A 19 1.300 7.827 6.085 1.00 0.84 C ATOM 274 O ALA A 19 1.700 6.710 6.413 1.00 1.72 O ATOM 275 CB ALA A 19 -0.641 7.486 7.693 1.00 1.17 C ATOM 0 H ALA A 19 -1.602 7.508 5.389 1.00 0.80 H new ATOM 0 HA ALA A 19 0.069 9.342 6.934 1.00 0.92 H new ATOM 0 HB1 ALA A 19 0.052 7.491 8.534 1.00 1.17 H new ATOM 0 HB2 ALA A 19 -1.597 7.903 8.008 1.00 1.17 H new ATOM 0 HB3 ALA A 19 -0.787 6.462 7.349 1.00 1.17 H new ATOM 281 N CYS A 20 1.980 8.675 5.327 1.00 1.03 N ATOM 282 CA CYS A 20 3.294 8.329 4.811 1.00 0.93 C ATOM 283 C CYS A 20 4.070 9.625 4.569 1.00 1.04 C ATOM 284 O CYS A 20 3.959 10.229 3.502 1.00 1.18 O ATOM 285 CB CYS A 20 3.198 7.475 3.546 1.00 0.88 C ATOM 286 SG CYS A 20 4.773 6.707 3.017 1.00 0.90 S ATOM 0 H CYS A 20 1.646 9.600 5.058 1.00 1.03 H new ATOM 0 HA CYS A 20 3.826 7.719 5.541 1.00 0.93 H new ATOM 0 HB2 CYS A 20 2.463 6.687 3.711 1.00 0.88 H new ATOM 0 HB3 CYS A 20 2.822 8.096 2.733 1.00 0.88 H new ATOM 291 N PRO A 21 4.860 10.025 5.601 1.00 1.05 N ATOM 292 CA PRO A 21 5.654 11.238 5.510 1.00 1.19 C ATOM 293 C PRO A 21 6.875 11.027 4.613 1.00 1.18 C ATOM 294 O PRO A 21 7.237 11.908 3.833 1.00 1.51 O ATOM 295 CB PRO A 21 6.023 11.576 6.945 1.00 1.25 C ATOM 296 CG PRO A 21 5.818 10.296 7.740 1.00 1.13 C ATOM 297 CD PRO A 21 5.016 9.335 6.878 1.00 1.00 C ATOM 0 HA PRO A 21 5.111 12.062 5.048 1.00 1.19 H new ATOM 0 HB2 PRO A 21 7.056 11.917 7.013 1.00 1.25 H new ATOM 0 HB3 PRO A 21 5.396 12.380 7.331 1.00 1.25 H new ATOM 0 HG2 PRO A 21 6.778 9.856 8.010 1.00 1.13 H new ATOM 0 HG3 PRO A 21 5.290 10.505 8.671 1.00 1.13 H new ATOM 0 HD2 PRO A 21 5.537 8.385 6.754 1.00 1.00 H new ATOM 0 HD3 PRO A 21 4.049 9.112 7.328 1.00 1.00 H new ATOM 305 N LEU A 22 7.477 9.855 4.753 1.00 0.97 N ATOM 306 CA LEU A 22 8.650 9.518 3.964 1.00 1.02 C ATOM 307 C LEU A 22 8.279 9.514 2.480 1.00 1.10 C ATOM 308 O LEU A 22 9.152 9.584 1.618 1.00 1.77 O ATOM 309 CB LEU A 22 9.261 8.201 4.449 1.00 0.97 C ATOM 310 CG LEU A 22 10.716 8.268 4.916 1.00 1.68 C ATOM 311 CD1 LEU A 22 10.818 8.060 6.428 1.00 2.05 C ATOM 312 CD2 LEU A 22 11.587 7.277 4.141 1.00 2.40 C ATOM 0 H LEU A 22 7.175 9.127 5.401 1.00 0.97 H new ATOM 0 HA LEU A 22 9.427 10.271 4.096 1.00 1.02 H new ATOM 0 HB2 LEU A 22 8.653 7.823 5.271 1.00 0.97 H new ATOM 0 HB3 LEU A 22 9.193 7.473 3.641 1.00 0.97 H new ATOM 0 HG LEU A 22 11.097 9.267 4.703 1.00 1.68 H new ATOM 0 HD11 LEU A 22 11.863 8.113 6.733 1.00 2.05 H new ATOM 0 HD12 LEU A 22 10.251 8.837 6.941 1.00 2.05 H new ATOM 0 HD13 LEU A 22 10.413 7.082 6.689 1.00 2.05 H new ATOM 0 HD21 LEU A 22 12.616 7.345 4.493 1.00 2.40 H new ATOM 0 HD22 LEU A 22 11.216 6.265 4.300 1.00 2.40 H new ATOM 0 HD23 LEU A 22 11.550 7.514 3.078 1.00 2.40 H new ATOM 324 N ASP A 23 6.980 9.430 2.229 1.00 1.26 N ATOM 325 CA ASP A 23 6.482 9.415 0.864 1.00 1.44 C ATOM 326 C ASP A 23 7.040 8.192 0.134 1.00 1.50 C ATOM 327 O ASP A 23 7.872 8.325 -0.761 1.00 1.93 O ATOM 328 CB ASP A 23 6.929 10.665 0.101 1.00 1.92 C ATOM 329 CG ASP A 23 5.951 11.840 0.153 1.00 2.97 C ATOM 330 OD1 ASP A 23 4.763 11.603 -0.154 1.00 3.57 O ATOM 331 OD2 ASP A 23 6.413 12.948 0.501 1.00 4.21 O ATOM 0 H ASP A 23 6.258 9.372 2.947 1.00 1.26 H new ATOM 0 HA ASP A 23 5.393 9.385 0.903 1.00 1.44 H new ATOM 0 HB2 ASP A 23 7.888 10.993 0.501 1.00 1.92 H new ATOM 0 HB3 ASP A 23 7.094 10.396 -0.942 1.00 1.92 H new ATOM 336 N VAL A 24 6.558 7.028 0.545 1.00 1.25 N ATOM 337 CA VAL A 24 6.999 5.781 -0.058 1.00 1.49 C ATOM 338 C VAL A 24 5.813 5.112 -0.757 1.00 1.35 C ATOM 339 O VAL A 24 5.898 4.765 -1.934 1.00 1.92 O ATOM 340 CB VAL A 24 7.649 4.889 1.001 1.00 1.66 C ATOM 341 CG1 VAL A 24 8.380 3.712 0.352 1.00 2.75 C ATOM 342 CG2 VAL A 24 8.595 5.697 1.892 1.00 2.33 C ATOM 0 H VAL A 24 5.867 6.922 1.288 1.00 1.25 H new ATOM 0 HA VAL A 24 7.760 5.970 -0.815 1.00 1.49 H new ATOM 0 HB VAL A 24 6.857 4.485 1.632 1.00 1.66 H new ATOM 0 HG11 VAL A 24 8.833 3.093 1.127 1.00 2.75 H new ATOM 0 HG12 VAL A 24 7.671 3.114 -0.221 1.00 2.75 H new ATOM 0 HG13 VAL A 24 9.157 4.088 -0.313 1.00 2.75 H new ATOM 0 HG21 VAL A 24 9.044 5.039 2.636 1.00 2.33 H new ATOM 0 HG22 VAL A 24 9.380 6.142 1.280 1.00 2.33 H new ATOM 0 HG23 VAL A 24 8.036 6.486 2.395 1.00 2.33 H new ATOM 352 N LEU A 25 4.736 4.950 -0.002 1.00 1.09 N ATOM 353 CA LEU A 25 3.536 4.328 -0.535 1.00 0.94 C ATOM 354 C LEU A 25 3.048 5.126 -1.745 1.00 0.82 C ATOM 355 O LEU A 25 2.486 6.209 -1.594 1.00 0.94 O ATOM 356 CB LEU A 25 2.482 4.170 0.564 1.00 0.97 C ATOM 357 CG LEU A 25 2.836 3.209 1.699 1.00 1.01 C ATOM 358 CD1 LEU A 25 2.840 3.931 3.048 1.00 1.09 C ATOM 359 CD2 LEU A 25 1.904 1.996 1.702 1.00 1.16 C ATOM 0 H LEU A 25 4.670 5.239 0.974 1.00 1.09 H new ATOM 0 HA LEU A 25 3.753 3.319 -0.885 1.00 0.94 H new ATOM 0 HB2 LEU A 25 2.284 5.152 0.994 1.00 0.97 H new ATOM 0 HB3 LEU A 25 1.554 3.831 0.104 1.00 0.97 H new ATOM 0 HG LEU A 25 3.847 2.838 1.529 1.00 1.01 H new ATOM 0 HD11 LEU A 25 3.095 3.225 3.838 1.00 1.09 H new ATOM 0 HD12 LEU A 25 3.576 4.735 3.028 1.00 1.09 H new ATOM 0 HD13 LEU A 25 1.852 4.349 3.240 1.00 1.09 H new ATOM 0 HD21 LEU A 25 2.178 1.329 2.519 1.00 1.16 H new ATOM 0 HD22 LEU A 25 0.874 2.329 1.835 1.00 1.16 H new ATOM 0 HD23 LEU A 25 1.995 1.465 0.754 1.00 1.16 H new ATOM 371 N GLU A 26 3.280 4.560 -2.921 1.00 0.72 N ATOM 372 CA GLU A 26 2.871 5.204 -4.156 1.00 0.77 C ATOM 373 C GLU A 26 2.137 4.209 -5.057 1.00 0.60 C ATOM 374 O GLU A 26 1.702 3.154 -4.597 1.00 0.54 O ATOM 375 CB GLU A 26 4.072 5.815 -4.880 1.00 1.07 C ATOM 376 CG GLU A 26 4.899 6.686 -3.932 1.00 1.14 C ATOM 377 CD GLU A 26 6.382 6.650 -4.307 1.00 1.25 C ATOM 378 OE1 GLU A 26 6.657 6.546 -5.522 1.00 2.31 O ATOM 379 OE2 GLU A 26 7.206 6.729 -3.371 1.00 2.68 O ATOM 0 H GLU A 26 3.747 3.661 -3.043 1.00 0.72 H new ATOM 0 HA GLU A 26 2.186 6.015 -3.909 1.00 0.77 H new ATOM 0 HB2 GLU A 26 4.697 5.021 -5.289 1.00 1.07 H new ATOM 0 HB3 GLU A 26 3.727 6.414 -5.722 1.00 1.07 H new ATOM 0 HG2 GLU A 26 4.536 7.713 -3.967 1.00 1.14 H new ATOM 0 HG3 GLU A 26 4.771 6.337 -2.907 1.00 1.14 H new ATOM 386 N MET A 27 2.020 4.580 -6.323 1.00 0.63 N ATOM 387 CA MET A 27 1.346 3.732 -7.292 1.00 0.53 C ATOM 388 C MET A 27 2.330 2.764 -7.952 1.00 0.49 C ATOM 389 O MET A 27 3.448 3.145 -8.291 1.00 0.59 O ATOM 390 CB MET A 27 0.690 4.604 -8.365 1.00 0.68 C ATOM 391 CG MET A 27 1.739 5.421 -9.123 1.00 1.10 C ATOM 392 SD MET A 27 1.677 5.029 -10.863 1.00 1.86 S ATOM 393 CE MET A 27 1.263 6.632 -11.528 1.00 2.83 C ATOM 0 H MET A 27 2.380 5.456 -6.701 1.00 0.63 H new ATOM 0 HA MET A 27 0.587 3.149 -6.771 1.00 0.53 H new ATOM 0 HB2 MET A 27 0.139 3.974 -9.064 1.00 0.68 H new ATOM 0 HB3 MET A 27 -0.034 5.275 -7.902 1.00 0.68 H new ATOM 0 HG2 MET A 27 1.559 6.486 -8.975 1.00 1.10 H new ATOM 0 HG3 MET A 27 2.733 5.208 -8.729 1.00 1.10 H new ATOM 0 HE1 MET A 27 1.184 6.566 -12.613 1.00 2.83 H new ATOM 0 HE2 MET A 27 0.310 6.962 -11.115 1.00 2.83 H new ATOM 0 HE3 MET A 27 2.041 7.348 -11.263 1.00 2.83 H new ATOM 403 N VAL A 28 1.876 1.530 -8.113 1.00 0.40 N ATOM 404 CA VAL A 28 2.702 0.503 -8.726 1.00 0.43 C ATOM 405 C VAL A 28 1.957 -0.103 -9.917 1.00 0.40 C ATOM 406 O VAL A 28 0.809 0.253 -10.181 1.00 0.37 O ATOM 407 CB VAL A 28 3.105 -0.539 -7.680 1.00 0.45 C ATOM 408 CG1 VAL A 28 3.204 0.090 -6.289 1.00 0.53 C ATOM 409 CG2 VAL A 28 2.131 -1.719 -7.680 1.00 0.43 C ATOM 0 H VAL A 28 0.947 1.218 -7.830 1.00 0.40 H new ATOM 0 HA VAL A 28 3.627 0.936 -9.108 1.00 0.43 H new ATOM 0 HB VAL A 28 4.092 -0.918 -7.947 1.00 0.45 H new ATOM 0 HG11 VAL A 28 3.492 -0.672 -5.565 1.00 0.53 H new ATOM 0 HG12 VAL A 28 3.953 0.882 -6.300 1.00 0.53 H new ATOM 0 HG13 VAL A 28 2.237 0.509 -6.010 1.00 0.53 H new ATOM 0 HG21 VAL A 28 2.439 -2.445 -6.928 1.00 0.43 H new ATOM 0 HG22 VAL A 28 1.127 -1.362 -7.450 1.00 0.43 H new ATOM 0 HG23 VAL A 28 2.132 -2.191 -8.662 1.00 0.43 H new ATOM 419 N PRO A 29 2.657 -1.031 -10.622 1.00 0.47 N ATOM 420 CA PRO A 29 2.072 -1.689 -11.778 1.00 0.51 C ATOM 421 C PRO A 29 1.045 -2.738 -11.351 1.00 0.46 C ATOM 422 O PRO A 29 1.398 -3.745 -10.739 1.00 0.49 O ATOM 423 CB PRO A 29 3.252 -2.285 -12.529 1.00 0.64 C ATOM 424 CG PRO A 29 4.397 -2.340 -11.531 1.00 0.68 C ATOM 425 CD PRO A 29 4.017 -1.477 -10.339 1.00 0.57 C ATOM 0 HA PRO A 29 1.515 -1.002 -12.416 1.00 0.51 H new ATOM 0 HB2 PRO A 29 3.013 -3.280 -12.905 1.00 0.64 H new ATOM 0 HB3 PRO A 29 3.515 -1.673 -13.392 1.00 0.64 H new ATOM 0 HG2 PRO A 29 4.580 -3.367 -11.216 1.00 0.68 H new ATOM 0 HG3 PRO A 29 5.318 -1.978 -11.987 1.00 0.68 H new ATOM 0 HD2 PRO A 29 4.062 -2.044 -9.409 1.00 0.57 H new ATOM 0 HD3 PRO A 29 4.696 -0.632 -10.230 1.00 0.57 H new ATOM 433 N TRP A 30 -0.207 -2.468 -11.691 1.00 0.44 N ATOM 434 CA TRP A 30 -1.289 -3.376 -11.350 1.00 0.43 C ATOM 435 C TRP A 30 -2.196 -3.512 -12.575 1.00 0.53 C ATOM 436 O TRP A 30 -1.996 -2.828 -13.578 1.00 1.09 O ATOM 437 CB TRP A 30 -2.035 -2.896 -10.104 1.00 0.38 C ATOM 438 CG TRP A 30 -3.175 -3.819 -9.668 1.00 0.40 C ATOM 439 CD1 TRP A 30 -4.477 -3.523 -9.551 1.00 0.42 C ATOM 440 CD2 TRP A 30 -3.061 -5.207 -9.292 1.00 0.42 C ATOM 441 NE1 TRP A 30 -5.207 -4.615 -9.130 1.00 0.45 N ATOM 442 CE2 TRP A 30 -4.320 -5.672 -8.967 1.00 0.45 C ATOM 443 CE3 TRP A 30 -1.933 -6.043 -9.229 1.00 0.45 C ATOM 444 CZ2 TRP A 30 -4.569 -6.987 -8.557 1.00 0.50 C ATOM 445 CZ3 TRP A 30 -2.199 -7.355 -8.816 1.00 0.51 C ATOM 446 CH2 TRP A 30 -3.460 -7.838 -8.487 1.00 0.53 C ATOM 0 H TRP A 30 -0.496 -1.633 -12.200 1.00 0.44 H new ATOM 0 HA TRP A 30 -0.900 -4.361 -11.094 1.00 0.43 H new ATOM 0 HB2 TRP A 30 -1.325 -2.799 -9.283 1.00 0.38 H new ATOM 0 HB3 TRP A 30 -2.439 -1.902 -10.295 1.00 0.38 H new ATOM 0 HD1 TRP A 30 -4.901 -2.552 -9.760 1.00 0.42 H new ATOM 0 HE1 TRP A 30 -6.214 -4.642 -8.968 1.00 0.45 H new ATOM 0 HE3 TRP A 30 -0.940 -5.701 -9.479 1.00 0.45 H new ATOM 0 HZ2 TRP A 30 -5.563 -7.327 -8.308 1.00 0.50 H new ATOM 0 HZ3 TRP A 30 -1.366 -8.039 -8.749 1.00 0.51 H new ATOM 0 HH2 TRP A 30 -3.584 -8.866 -8.179 1.00 0.53 H new ATOM 457 N ASP A 31 -3.173 -4.397 -12.452 1.00 0.64 N ATOM 458 CA ASP A 31 -4.111 -4.631 -13.537 1.00 0.67 C ATOM 459 C ASP A 31 -5.510 -4.854 -12.956 1.00 0.83 C ATOM 460 O ASP A 31 -6.112 -5.906 -13.165 1.00 1.75 O ATOM 461 CB ASP A 31 -3.728 -5.877 -14.337 1.00 0.69 C ATOM 462 CG ASP A 31 -4.083 -5.824 -15.825 1.00 0.72 C ATOM 463 OD1 ASP A 31 -4.723 -4.826 -16.221 1.00 1.81 O ATOM 464 OD2 ASP A 31 -3.706 -6.783 -16.533 1.00 1.96 O ATOM 0 H ASP A 31 -3.336 -4.961 -11.618 1.00 0.64 H new ATOM 0 HA ASP A 31 -4.092 -3.761 -14.193 1.00 0.67 H new ATOM 0 HB2 ASP A 31 -2.654 -6.037 -14.240 1.00 0.69 H new ATOM 0 HB3 ASP A 31 -4.220 -6.742 -13.892 1.00 0.69 H new ATOM 469 N GLY A 32 -5.986 -3.846 -12.241 1.00 0.60 N ATOM 470 CA GLY A 32 -7.302 -3.919 -11.629 1.00 0.58 C ATOM 471 C GLY A 32 -7.900 -2.523 -11.447 1.00 0.59 C ATOM 472 O GLY A 32 -9.113 -2.346 -11.542 1.00 0.67 O ATOM 0 H GLY A 32 -5.484 -2.974 -12.072 1.00 0.60 H new ATOM 0 HA2 GLY A 32 -7.963 -4.523 -12.250 1.00 0.58 H new ATOM 0 HA3 GLY A 32 -7.230 -4.417 -10.662 1.00 0.58 H new ATOM 476 N CYS A 33 -7.020 -1.566 -11.188 1.00 0.58 N ATOM 477 CA CYS A 33 -7.445 -0.191 -10.993 1.00 0.62 C ATOM 478 C CYS A 33 -7.771 0.411 -12.361 1.00 0.64 C ATOM 479 O CYS A 33 -7.411 -0.153 -13.393 1.00 0.66 O ATOM 480 CB CYS A 33 -6.390 0.628 -10.245 1.00 0.67 C ATOM 481 SG CYS A 33 -7.044 1.159 -8.621 1.00 0.91 S ATOM 0 H CYS A 33 -6.014 -1.717 -11.109 1.00 0.58 H new ATOM 0 HA CYS A 33 -8.337 -0.170 -10.367 1.00 0.62 H new ATOM 0 HB2 CYS A 33 -5.488 0.033 -10.106 1.00 0.67 H new ATOM 0 HB3 CYS A 33 -6.109 1.500 -10.836 1.00 0.67 H new ATOM 0 HG CYS A 33 -6.140 1.851 -7.994 1.00 0.91 H new ATOM 487 N LYS A 34 -8.449 1.549 -12.325 1.00 0.69 N ATOM 488 CA LYS A 34 -8.827 2.234 -13.550 1.00 0.75 C ATOM 489 C LYS A 34 -7.566 2.602 -14.334 1.00 0.71 C ATOM 490 O LYS A 34 -7.615 2.773 -15.551 1.00 0.78 O ATOM 491 CB LYS A 34 -9.730 3.430 -13.239 1.00 0.84 C ATOM 492 CG LYS A 34 -11.191 3.114 -13.567 1.00 0.91 C ATOM 493 CD LYS A 34 -12.034 3.038 -12.292 1.00 2.64 C ATOM 494 CE LYS A 34 -11.886 1.672 -11.619 1.00 4.53 C ATOM 495 NZ LYS A 34 -13.157 1.273 -10.973 1.00 6.11 N ATOM 0 H LYS A 34 -8.746 2.014 -11.467 1.00 0.69 H new ATOM 0 HA LYS A 34 -9.418 1.576 -14.187 1.00 0.75 H new ATOM 0 HB2 LYS A 34 -9.639 3.695 -12.186 1.00 0.84 H new ATOM 0 HB3 LYS A 34 -9.403 4.296 -13.815 1.00 0.84 H new ATOM 0 HG2 LYS A 34 -11.593 3.881 -14.228 1.00 0.91 H new ATOM 0 HG3 LYS A 34 -11.251 2.167 -14.104 1.00 0.91 H new ATOM 0 HD2 LYS A 34 -11.727 3.823 -11.601 1.00 2.64 H new ATOM 0 HD3 LYS A 34 -13.082 3.217 -12.533 1.00 2.64 H new ATOM 0 HE2 LYS A 34 -11.597 0.925 -12.358 1.00 4.53 H new ATOM 0 HE3 LYS A 34 -11.090 1.710 -10.876 1.00 4.53 H new ATOM 0 HZ1 LYS A 34 -13.040 0.344 -10.521 1.00 6.11 H new ATOM 0 HZ2 LYS A 34 -13.417 1.978 -10.254 1.00 6.11 H new ATOM 0 HZ3 LYS A 34 -13.908 1.217 -11.690 1.00 6.11 H new ATOM 509 N ALA A 35 -6.466 2.715 -13.603 1.00 0.63 N ATOM 510 CA ALA A 35 -5.193 3.060 -14.214 1.00 0.62 C ATOM 511 C ALA A 35 -4.218 1.894 -14.044 1.00 0.60 C ATOM 512 O ALA A 35 -3.004 2.088 -14.065 1.00 0.66 O ATOM 513 CB ALA A 35 -4.666 4.357 -13.598 1.00 0.61 C ATOM 0 H ALA A 35 -6.430 2.574 -12.593 1.00 0.63 H new ATOM 0 HA ALA A 35 -5.315 3.234 -15.283 1.00 0.62 H new ATOM 0 HB1 ALA A 35 -3.711 4.616 -14.056 1.00 0.61 H new ATOM 0 HB2 ALA A 35 -5.382 5.160 -13.773 1.00 0.61 H new ATOM 0 HB3 ALA A 35 -4.529 4.221 -12.525 1.00 0.61 H new ATOM 519 N GLY A 36 -4.786 0.708 -13.879 1.00 0.55 N ATOM 520 CA GLY A 36 -3.980 -0.489 -13.706 1.00 0.55 C ATOM 521 C GLY A 36 -2.779 -0.215 -12.800 1.00 0.50 C ATOM 522 O GLY A 36 -1.643 -0.525 -13.159 1.00 0.54 O ATOM 0 H GLY A 36 -5.794 0.550 -13.861 1.00 0.55 H new ATOM 0 HA2 GLY A 36 -4.590 -1.284 -13.277 1.00 0.55 H new ATOM 0 HA3 GLY A 36 -3.634 -0.842 -14.677 1.00 0.55 H new ATOM 526 N GLN A 37 -3.068 0.364 -11.644 1.00 0.46 N ATOM 527 CA GLN A 37 -2.025 0.683 -10.685 1.00 0.44 C ATOM 528 C GLN A 37 -2.554 0.538 -9.257 1.00 0.40 C ATOM 529 O GLN A 37 -3.524 1.196 -8.881 1.00 0.46 O ATOM 530 CB GLN A 37 -1.471 2.089 -10.925 1.00 0.53 C ATOM 531 CG GLN A 37 -2.604 3.111 -11.044 1.00 0.52 C ATOM 532 CD GLN A 37 -2.612 4.063 -9.846 1.00 0.65 C ATOM 533 OE1 GLN A 37 -1.796 4.962 -9.729 1.00 0.78 O ATOM 534 NE2 GLN A 37 -3.577 3.814 -8.964 1.00 0.69 N ATOM 0 H GLN A 37 -4.010 0.621 -11.350 1.00 0.46 H new ATOM 0 HA GLN A 37 -1.205 -0.023 -10.821 1.00 0.44 H new ATOM 0 HB2 GLN A 37 -0.809 2.368 -10.105 1.00 0.53 H new ATOM 0 HB3 GLN A 37 -0.872 2.097 -11.835 1.00 0.53 H new ATOM 0 HG2 GLN A 37 -2.489 3.681 -11.966 1.00 0.52 H new ATOM 0 HG3 GLN A 37 -3.561 2.593 -11.108 1.00 0.52 H new ATOM 0 HE21 GLN A 37 -4.227 3.045 -9.123 1.00 0.69 H new ATOM 0 HE22 GLN A 37 -3.666 4.393 -8.129 1.00 0.69 H new ATOM 543 N ILE A 38 -1.894 -0.325 -8.500 1.00 0.35 N ATOM 544 CA ILE A 38 -2.287 -0.565 -7.122 1.00 0.36 C ATOM 545 C ILE A 38 -1.352 0.208 -6.188 1.00 0.39 C ATOM 546 O ILE A 38 -0.146 -0.032 -6.173 1.00 0.69 O ATOM 547 CB ILE A 38 -2.340 -2.066 -6.833 1.00 0.35 C ATOM 548 CG1 ILE A 38 -3.439 -2.391 -5.819 1.00 0.47 C ATOM 549 CG2 ILE A 38 -0.974 -2.587 -6.383 1.00 0.42 C ATOM 550 CD1 ILE A 38 -4.502 -3.304 -6.434 1.00 0.54 C ATOM 0 H ILE A 38 -1.089 -0.867 -8.815 1.00 0.35 H new ATOM 0 HA ILE A 38 -3.296 -0.194 -6.944 1.00 0.36 H new ATOM 0 HB ILE A 38 -2.593 -2.583 -7.759 1.00 0.35 H new ATOM 0 HG12 ILE A 38 -3.001 -2.874 -4.946 1.00 0.47 H new ATOM 0 HG13 ILE A 38 -3.904 -1.468 -5.473 1.00 0.47 H new ATOM 0 HG21 ILE A 38 -1.040 -3.657 -6.184 1.00 0.42 H new ATOM 0 HG22 ILE A 38 -0.240 -2.409 -7.169 1.00 0.42 H new ATOM 0 HG23 ILE A 38 -0.667 -2.067 -5.475 1.00 0.42 H new ATOM 0 HD11 ILE A 38 -5.271 -3.519 -5.692 1.00 0.54 H new ATOM 0 HD12 ILE A 38 -4.955 -2.808 -7.292 1.00 0.54 H new ATOM 0 HD13 ILE A 38 -4.038 -4.236 -6.757 1.00 0.54 H new ATOM 562 N ALA A 39 -1.945 1.121 -5.433 1.00 0.43 N ATOM 563 CA ALA A 39 -1.182 1.930 -4.499 1.00 0.48 C ATOM 564 C ALA A 39 -0.406 1.013 -3.551 1.00 0.48 C ATOM 565 O ALA A 39 -0.985 0.426 -2.638 1.00 0.51 O ATOM 566 CB ALA A 39 -2.124 2.876 -3.753 1.00 0.53 C ATOM 0 H ALA A 39 -2.946 1.318 -5.449 1.00 0.43 H new ATOM 0 HA ALA A 39 -0.456 2.545 -5.030 1.00 0.48 H new ATOM 0 HB1 ALA A 39 -1.550 3.483 -3.052 1.00 0.53 H new ATOM 0 HB2 ALA A 39 -2.628 3.526 -4.468 1.00 0.53 H new ATOM 0 HB3 ALA A 39 -2.866 2.294 -3.206 1.00 0.53 H new ATOM 572 N SER A 40 0.892 0.918 -3.800 1.00 0.51 N ATOM 573 CA SER A 40 1.752 0.083 -2.980 1.00 0.55 C ATOM 574 C SER A 40 3.162 0.674 -2.929 1.00 0.57 C ATOM 575 O SER A 40 3.413 1.740 -3.490 1.00 0.65 O ATOM 576 CB SER A 40 1.797 -1.351 -3.511 1.00 0.58 C ATOM 577 OG SER A 40 0.596 -2.064 -3.225 1.00 0.92 O ATOM 0 H SER A 40 1.369 1.406 -4.558 1.00 0.51 H new ATOM 0 HA SER A 40 1.340 0.056 -1.971 1.00 0.55 H new ATOM 0 HB2 SER A 40 1.961 -1.334 -4.589 1.00 0.58 H new ATOM 0 HB3 SER A 40 2.644 -1.875 -3.068 1.00 0.58 H new ATOM 0 HG SER A 40 0.713 -3.009 -3.458 1.00 0.92 H new ATOM 583 N SER A 41 4.047 -0.044 -2.252 1.00 0.61 N ATOM 584 CA SER A 41 5.425 0.396 -2.123 1.00 0.69 C ATOM 585 C SER A 41 6.364 -0.623 -2.772 1.00 0.68 C ATOM 586 O SER A 41 6.742 -1.611 -2.145 1.00 1.24 O ATOM 587 CB SER A 41 5.801 0.603 -0.653 1.00 1.20 C ATOM 588 OG SER A 41 5.639 1.959 -0.246 1.00 2.47 O ATOM 0 H SER A 41 3.836 -0.927 -1.787 1.00 0.61 H new ATOM 0 HA SER A 41 5.528 1.352 -2.636 1.00 0.69 H new ATOM 0 HB2 SER A 41 5.182 -0.040 -0.027 1.00 1.20 H new ATOM 0 HB3 SER A 41 6.836 0.299 -0.497 1.00 1.20 H new ATOM 0 HG SER A 41 5.887 2.049 0.698 1.00 2.47 H new ATOM 594 N PRO A 42 6.722 -0.340 -4.054 1.00 0.79 N ATOM 595 CA PRO A 42 7.608 -1.220 -4.795 1.00 1.13 C ATOM 596 C PRO A 42 9.055 -1.066 -4.320 1.00 0.85 C ATOM 597 O PRO A 42 9.708 -2.051 -3.979 1.00 1.33 O ATOM 598 CB PRO A 42 7.416 -0.835 -6.253 1.00 1.74 C ATOM 599 CG PRO A 42 6.787 0.549 -6.239 1.00 1.87 C ATOM 600 CD PRO A 42 6.292 0.821 -4.827 1.00 1.33 C ATOM 0 HA PRO A 42 7.379 -2.275 -4.643 1.00 1.13 H new ATOM 0 HB2 PRO A 42 8.368 -0.826 -6.783 1.00 1.74 H new ATOM 0 HB3 PRO A 42 6.773 -1.551 -6.765 1.00 1.74 H new ATOM 0 HG2 PRO A 42 7.515 1.302 -6.540 1.00 1.87 H new ATOM 0 HG3 PRO A 42 5.962 0.601 -6.950 1.00 1.87 H new ATOM 0 HD2 PRO A 42 6.718 1.742 -4.429 1.00 1.33 H new ATOM 0 HD3 PRO A 42 5.208 0.934 -4.802 1.00 1.33 H new ATOM 608 N ARG A 43 9.513 0.177 -4.315 1.00 0.73 N ATOM 609 CA ARG A 43 10.870 0.472 -3.889 1.00 1.09 C ATOM 610 C ARG A 43 10.888 0.869 -2.412 1.00 1.16 C ATOM 611 O ARG A 43 10.944 2.054 -2.085 1.00 2.23 O ATOM 612 CB ARG A 43 11.476 1.603 -4.722 1.00 1.49 C ATOM 613 CG ARG A 43 11.251 1.365 -6.217 1.00 1.52 C ATOM 614 CD ARG A 43 12.236 0.326 -6.760 1.00 1.48 C ATOM 615 NE ARG A 43 11.577 -0.996 -6.852 1.00 1.88 N ATOM 616 CZ ARG A 43 12.200 -2.121 -7.229 1.00 2.55 C ATOM 617 NH1 ARG A 43 13.500 -2.090 -7.552 1.00 3.17 N ATOM 618 NH2 ARG A 43 11.523 -3.276 -7.283 1.00 3.24 N ATOM 0 H ARG A 43 8.968 0.991 -4.599 1.00 0.73 H new ATOM 0 HA ARG A 43 11.466 -0.429 -4.034 1.00 1.09 H new ATOM 0 HB2 ARG A 43 11.030 2.554 -4.430 1.00 1.49 H new ATOM 0 HB3 ARG A 43 12.544 1.677 -4.519 1.00 1.49 H new ATOM 0 HG2 ARG A 43 10.229 1.026 -6.385 1.00 1.52 H new ATOM 0 HG3 ARG A 43 11.369 2.303 -6.760 1.00 1.52 H new ATOM 0 HD2 ARG A 43 12.595 0.632 -7.743 1.00 1.48 H new ATOM 0 HD3 ARG A 43 13.107 0.263 -6.108 1.00 1.48 H new ATOM 0 HE ARG A 43 10.587 -1.054 -6.614 1.00 1.88 H new ATOM 0 HH11 ARG A 43 14.015 -1.210 -7.511 1.00 3.17 H new ATOM 0 HH12 ARG A 43 13.975 -2.946 -7.839 1.00 3.17 H new ATOM 0 HH21 ARG A 43 10.533 -3.299 -7.037 1.00 3.24 H new ATOM 0 HH22 ARG A 43 11.997 -4.132 -7.570 1.00 3.24 H new ATOM 632 N THR A 44 10.841 -0.143 -1.559 1.00 0.75 N ATOM 633 CA THR A 44 10.851 0.087 -0.124 1.00 0.72 C ATOM 634 C THR A 44 12.289 0.136 0.399 1.00 0.98 C ATOM 635 O THR A 44 12.535 -0.125 1.575 1.00 1.11 O ATOM 636 CB THR A 44 10.002 -1.002 0.535 1.00 0.78 C ATOM 637 OG1 THR A 44 8.662 -0.637 0.218 1.00 0.91 O ATOM 638 CG2 THR A 44 10.054 -0.941 2.063 1.00 0.91 C ATOM 0 H THR A 44 10.796 -1.124 -1.834 1.00 0.75 H new ATOM 0 HA THR A 44 10.415 1.055 0.124 1.00 0.72 H new ATOM 0 HB THR A 44 10.344 -1.981 0.199 1.00 0.78 H new ATOM 0 HG1 THR A 44 8.370 -1.126 -0.579 1.00 0.91 H new ATOM 0 HG21 THR A 44 9.435 -1.735 2.480 1.00 0.91 H new ATOM 0 HG22 THR A 44 11.083 -1.070 2.397 1.00 0.91 H new ATOM 0 HG23 THR A 44 9.681 0.026 2.401 1.00 0.91 H new ATOM 646 N GLU A 45 13.199 0.473 -0.502 1.00 1.20 N ATOM 647 CA GLU A 45 14.606 0.560 -0.147 1.00 1.59 C ATOM 648 C GLU A 45 14.775 1.329 1.165 1.00 1.78 C ATOM 649 O GLU A 45 15.750 1.124 1.887 1.00 2.09 O ATOM 650 CB GLU A 45 15.416 1.209 -1.271 1.00 1.75 C ATOM 651 CG GLU A 45 15.188 2.721 -1.308 1.00 1.93 C ATOM 652 CD GLU A 45 16.202 3.405 -2.229 1.00 2.30 C ATOM 653 OE1 GLU A 45 16.079 3.204 -3.456 1.00 2.69 O ATOM 654 OE2 GLU A 45 17.075 4.115 -1.684 1.00 3.09 O ATOM 0 H GLU A 45 12.990 0.689 -1.477 1.00 1.20 H new ATOM 0 HA GLU A 45 14.988 -0.451 -0.005 1.00 1.59 H new ATOM 0 HB2 GLU A 45 16.476 1.001 -1.127 1.00 1.75 H new ATOM 0 HB3 GLU A 45 15.132 0.771 -2.228 1.00 1.75 H new ATOM 0 HG2 GLU A 45 14.176 2.932 -1.655 1.00 1.93 H new ATOM 0 HG3 GLU A 45 15.272 3.130 -0.301 1.00 1.93 H new ATOM 661 N ASP A 46 13.811 2.196 1.435 1.00 1.67 N ATOM 662 CA ASP A 46 13.842 2.997 2.647 1.00 1.91 C ATOM 663 C ASP A 46 12.413 3.195 3.157 1.00 1.18 C ATOM 664 O ASP A 46 11.701 4.082 2.688 1.00 1.65 O ATOM 665 CB ASP A 46 14.445 4.376 2.381 1.00 2.69 C ATOM 666 CG ASP A 46 15.940 4.498 2.685 1.00 3.74 C ATOM 667 OD1 ASP A 46 16.266 4.649 3.882 1.00 4.46 O ATOM 668 OD2 ASP A 46 16.723 4.437 1.713 1.00 4.35 O ATOM 0 H ASP A 46 13.003 2.362 0.835 1.00 1.67 H new ATOM 0 HA ASP A 46 14.453 2.473 3.382 1.00 1.91 H new ATOM 0 HB2 ASP A 46 14.280 4.632 1.334 1.00 2.69 H new ATOM 0 HB3 ASP A 46 13.907 5.112 2.978 1.00 2.69 H new ATOM 673 N CYS A 47 12.037 2.356 4.112 1.00 1.82 N ATOM 674 CA CYS A 47 10.706 2.429 4.690 1.00 1.47 C ATOM 675 C CYS A 47 10.484 1.178 5.543 1.00 2.34 C ATOM 676 O CYS A 47 10.791 0.067 5.112 1.00 2.82 O ATOM 677 CB CYS A 47 9.629 2.586 3.616 1.00 1.32 C ATOM 678 SG CYS A 47 7.966 2.001 4.105 1.00 2.15 S ATOM 0 H CYS A 47 12.631 1.623 4.499 1.00 1.82 H new ATOM 0 HA CYS A 47 10.629 3.316 5.319 1.00 1.47 H new ATOM 0 HB2 CYS A 47 9.562 3.638 3.340 1.00 1.32 H new ATOM 0 HB3 CYS A 47 9.942 2.042 2.725 1.00 1.32 H new ATOM 683 N VAL A 48 9.953 1.400 6.735 1.00 2.73 N ATOM 684 CA VAL A 48 9.686 0.304 7.651 1.00 3.77 C ATOM 685 C VAL A 48 8.955 0.841 8.884 1.00 3.12 C ATOM 686 O VAL A 48 9.420 0.669 10.010 1.00 3.25 O ATOM 687 CB VAL A 48 10.989 -0.419 7.997 1.00 4.87 C ATOM 688 CG1 VAL A 48 11.961 0.519 8.717 1.00 4.49 C ATOM 689 CG2 VAL A 48 10.717 -1.672 8.831 1.00 6.37 C ATOM 0 H VAL A 48 9.700 2.323 7.089 1.00 2.73 H new ATOM 0 HA VAL A 48 9.035 -0.434 7.183 1.00 3.77 H new ATOM 0 HB VAL A 48 11.456 -0.734 7.064 1.00 4.87 H new ATOM 0 HG11 VAL A 48 12.879 -0.019 8.952 1.00 4.49 H new ATOM 0 HG12 VAL A 48 12.192 1.367 8.073 1.00 4.49 H new ATOM 0 HG13 VAL A 48 11.505 0.878 9.640 1.00 4.49 H new ATOM 0 HG21 VAL A 48 11.660 -2.167 9.063 1.00 6.37 H new ATOM 0 HG22 VAL A 48 10.217 -1.391 9.758 1.00 6.37 H new ATOM 0 HG23 VAL A 48 10.079 -2.353 8.267 1.00 6.37 H new ATOM 699 N GLY A 49 7.824 1.482 8.629 1.00 2.81 N ATOM 700 CA GLY A 49 7.025 2.046 9.703 1.00 2.74 C ATOM 701 C GLY A 49 7.730 3.246 10.340 1.00 1.80 C ATOM 702 O GLY A 49 8.684 3.078 11.099 1.00 1.73 O ATOM 0 H GLY A 49 7.442 1.623 7.694 1.00 2.81 H new ATOM 0 HA2 GLY A 49 6.054 2.354 9.315 1.00 2.74 H new ATOM 0 HA3 GLY A 49 6.839 1.285 10.461 1.00 2.74 H new ATOM 706 N CYS A 50 7.233 4.428 10.008 1.00 1.62 N ATOM 707 CA CYS A 50 7.804 5.655 10.538 1.00 1.51 C ATOM 708 C CYS A 50 6.694 6.437 11.241 1.00 2.41 C ATOM 709 O CYS A 50 6.857 6.866 12.382 1.00 3.57 O ATOM 710 CB CYS A 50 8.480 6.483 9.444 1.00 1.62 C ATOM 711 SG CYS A 50 7.332 7.265 8.254 1.00 2.05 S ATOM 0 H CYS A 50 6.442 4.563 9.379 1.00 1.62 H new ATOM 0 HA CYS A 50 8.588 5.413 11.256 1.00 1.51 H new ATOM 0 HB2 CYS A 50 9.079 7.262 9.915 1.00 1.62 H new ATOM 0 HB3 CYS A 50 9.168 5.841 8.895 1.00 1.62 H new ATOM 716 N LYS A 51 5.586 6.599 10.531 1.00 3.16 N ATOM 717 CA LYS A 51 4.449 7.321 11.073 1.00 3.97 C ATOM 718 C LYS A 51 3.193 6.457 10.947 1.00 2.40 C ATOM 719 O LYS A 51 2.143 6.938 10.523 1.00 3.30 O ATOM 720 CB LYS A 51 4.319 8.694 10.408 1.00 6.18 C ATOM 721 CG LYS A 51 3.833 9.745 11.408 1.00 7.52 C ATOM 722 CD LYS A 51 4.351 11.135 11.039 1.00 9.45 C ATOM 723 CE LYS A 51 5.869 11.217 11.209 1.00 10.46 C ATOM 724 NZ LYS A 51 6.213 11.963 12.441 1.00 10.88 N ATOM 0 H LYS A 51 5.453 6.242 9.585 1.00 3.16 H new ATOM 0 HA LYS A 51 4.596 7.518 12.135 1.00 3.97 H new ATOM 0 HB2 LYS A 51 5.283 8.996 9.998 1.00 6.18 H new ATOM 0 HB3 LYS A 51 3.622 8.633 9.572 1.00 6.18 H new ATOM 0 HG2 LYS A 51 2.743 9.754 11.431 1.00 7.52 H new ATOM 0 HG3 LYS A 51 4.171 9.482 12.410 1.00 7.52 H new ATOM 0 HD2 LYS A 51 4.084 11.364 10.007 1.00 9.45 H new ATOM 0 HD3 LYS A 51 3.870 11.885 11.667 1.00 9.45 H new ATOM 0 HE2 LYS A 51 6.291 10.213 11.255 1.00 10.46 H new ATOM 0 HE3 LYS A 51 6.312 11.709 10.343 1.00 10.46 H new ATOM 0 HZ1 LYS A 51 7.247 12.009 12.541 1.00 10.88 H new ATOM 0 HZ2 LYS A 51 5.827 12.927 12.382 1.00 10.88 H new ATOM 0 HZ3 LYS A 51 5.807 11.477 13.266 1.00 10.88 H new ATOM 738 N ARG A 52 3.342 5.194 11.321 1.00 1.15 N ATOM 739 CA ARG A 52 2.234 4.258 11.256 1.00 1.65 C ATOM 740 C ARG A 52 1.832 4.013 9.800 1.00 1.40 C ATOM 741 O ARG A 52 2.167 4.802 8.918 1.00 2.50 O ATOM 742 CB ARG A 52 1.023 4.782 12.030 1.00 3.33 C ATOM 743 CG ARG A 52 0.832 4.011 13.338 1.00 4.98 C ATOM 744 CD ARG A 52 -0.350 4.564 14.134 1.00 5.75 C ATOM 745 NE ARG A 52 -0.946 3.494 14.966 1.00 6.92 N ATOM 746 CZ ARG A 52 -2.204 3.514 15.427 1.00 7.86 C ATOM 747 NH1 ARG A 52 -3.007 4.547 15.140 1.00 7.96 N ATOM 748 NH2 ARG A 52 -2.658 2.500 16.175 1.00 9.08 N ATOM 0 H ARG A 52 4.215 4.798 11.670 1.00 1.15 H new ATOM 0 HA ARG A 52 2.563 3.323 11.709 1.00 1.65 H new ATOM 0 HB2 ARG A 52 1.155 5.842 12.245 1.00 3.33 H new ATOM 0 HB3 ARG A 52 0.127 4.691 11.416 1.00 3.33 H new ATOM 0 HG2 ARG A 52 0.667 2.956 13.121 1.00 4.98 H new ATOM 0 HG3 ARG A 52 1.740 4.075 13.937 1.00 4.98 H new ATOM 0 HD2 ARG A 52 -0.019 5.387 14.768 1.00 5.75 H new ATOM 0 HD3 ARG A 52 -1.100 4.967 13.454 1.00 5.75 H new ATOM 0 HE ARG A 52 -0.363 2.692 15.203 1.00 6.92 H new ATOM 0 HH11 ARG A 52 -2.661 5.319 14.570 1.00 7.96 H new ATOM 0 HH12 ARG A 52 -3.965 4.562 15.491 1.00 7.96 H new ATOM 0 HH21 ARG A 52 -2.046 1.714 16.393 1.00 9.08 H new ATOM 0 HH22 ARG A 52 -3.615 2.514 16.526 1.00 9.08 H new ATOM 762 N CYS A 53 1.120 2.915 9.592 1.00 1.54 N ATOM 763 CA CYS A 53 0.668 2.556 8.259 1.00 1.08 C ATOM 764 C CYS A 53 0.172 1.109 8.293 1.00 1.59 C ATOM 765 O CYS A 53 0.460 0.329 7.386 1.00 2.79 O ATOM 766 CB CYS A 53 1.770 2.758 7.216 1.00 0.78 C ATOM 767 SG CYS A 53 3.426 2.173 7.726 1.00 1.07 S ATOM 0 H CYS A 53 0.845 2.262 10.325 1.00 1.54 H new ATOM 0 HA CYS A 53 -0.150 3.212 7.960 1.00 1.08 H new ATOM 0 HB2 CYS A 53 1.483 2.240 6.300 1.00 0.78 H new ATOM 0 HB3 CYS A 53 1.833 3.819 6.976 1.00 0.78 H new ATOM 772 N GLU A 54 -0.565 0.794 9.347 1.00 1.46 N ATOM 773 CA GLU A 54 -1.104 -0.545 9.511 1.00 1.94 C ATOM 774 C GLU A 54 -2.546 -0.603 9.004 1.00 1.94 C ATOM 775 O GLU A 54 -3.411 -1.191 9.650 1.00 2.59 O ATOM 776 CB GLU A 54 -1.016 -0.997 10.971 1.00 2.70 C ATOM 777 CG GLU A 54 0.436 -1.227 11.389 1.00 3.73 C ATOM 778 CD GLU A 54 0.530 -1.596 12.870 1.00 4.40 C ATOM 779 OE1 GLU A 54 -0.484 -2.110 13.391 1.00 4.75 O ATOM 780 OE2 GLU A 54 1.612 -1.357 13.448 1.00 5.15 O ATOM 0 H GLU A 54 -0.802 1.444 10.097 1.00 1.46 H new ATOM 0 HA GLU A 54 -0.503 -1.233 8.916 1.00 1.94 H new ATOM 0 HB2 GLU A 54 -1.468 -0.244 11.616 1.00 2.70 H new ATOM 0 HB3 GLU A 54 -1.586 -1.916 11.105 1.00 2.70 H new ATOM 0 HG2 GLU A 54 0.870 -2.023 10.784 1.00 3.73 H new ATOM 0 HG3 GLU A 54 1.020 -0.327 11.197 1.00 3.73 H new ATOM 787 N THR A 55 -2.760 0.015 7.851 1.00 1.30 N ATOM 788 CA THR A 55 -4.081 0.041 7.250 1.00 1.26 C ATOM 789 C THR A 55 -3.986 -0.197 5.742 1.00 1.12 C ATOM 790 O THR A 55 -4.701 0.433 4.963 1.00 1.88 O ATOM 791 CB THR A 55 -4.740 1.373 7.614 1.00 1.39 C ATOM 792 OG1 THR A 55 -6.032 1.296 7.018 1.00 2.24 O ATOM 793 CG2 THR A 55 -4.079 2.563 6.917 1.00 1.20 C ATOM 0 H THR A 55 -2.039 0.502 7.318 1.00 1.30 H new ATOM 0 HA THR A 55 -4.706 -0.764 7.636 1.00 1.26 H new ATOM 0 HB THR A 55 -4.697 1.515 8.694 1.00 1.39 H new ATOM 0 HG1 THR A 55 -6.518 0.530 7.389 1.00 2.24 H new ATOM 0 HG21 THR A 55 -4.585 3.483 7.210 1.00 1.20 H new ATOM 0 HG22 THR A 55 -3.030 2.618 7.207 1.00 1.20 H new ATOM 0 HG23 THR A 55 -4.151 2.438 5.837 1.00 1.20 H new ATOM 801 N ALA A 56 -3.097 -1.108 5.374 1.00 1.20 N ATOM 802 CA ALA A 56 -2.899 -1.438 3.973 1.00 1.15 C ATOM 803 C ALA A 56 -4.260 -1.650 3.306 1.00 1.22 C ATOM 804 O ALA A 56 -4.515 -1.119 2.227 1.00 2.32 O ATOM 805 CB ALA A 56 -1.997 -2.667 3.860 1.00 1.59 C ATOM 0 H ALA A 56 -2.506 -1.628 6.022 1.00 1.20 H new ATOM 0 HA ALA A 56 -2.401 -0.620 3.453 1.00 1.15 H new ATOM 0 HB1 ALA A 56 -1.849 -2.914 2.809 1.00 1.59 H new ATOM 0 HB2 ALA A 56 -1.033 -2.455 4.322 1.00 1.59 H new ATOM 0 HB3 ALA A 56 -2.465 -3.510 4.368 1.00 1.59 H new ATOM 811 N CYS A 57 -5.096 -2.427 3.977 1.00 0.89 N ATOM 812 CA CYS A 57 -6.425 -2.716 3.463 1.00 0.79 C ATOM 813 C CYS A 57 -7.146 -3.614 4.471 1.00 1.00 C ATOM 814 O CYS A 57 -6.505 -4.345 5.225 1.00 1.39 O ATOM 815 CB CYS A 57 -6.367 -3.352 2.072 1.00 0.67 C ATOM 816 SG CYS A 57 -7.255 -2.425 0.768 1.00 0.65 S ATOM 0 H CYS A 57 -4.880 -2.866 4.872 1.00 0.89 H new ATOM 0 HA CYS A 57 -6.981 -1.786 3.343 1.00 0.79 H new ATOM 0 HB2 CYS A 57 -5.322 -3.455 1.778 1.00 0.67 H new ATOM 0 HB3 CYS A 57 -6.782 -4.358 2.130 1.00 0.67 H new ATOM 821 N PRO A 58 -8.502 -3.526 4.451 1.00 1.11 N ATOM 822 CA PRO A 58 -9.317 -4.321 5.354 1.00 1.38 C ATOM 823 C PRO A 58 -9.370 -5.782 4.902 1.00 1.38 C ATOM 824 O PRO A 58 -10.451 -6.344 4.730 1.00 2.28 O ATOM 825 CB PRO A 58 -10.679 -3.649 5.351 1.00 1.84 C ATOM 826 CG PRO A 58 -10.716 -2.785 4.100 1.00 1.94 C ATOM 827 CD PRO A 58 -9.295 -2.671 3.572 1.00 1.41 C ATOM 0 HA PRO A 58 -8.910 -4.359 6.364 1.00 1.38 H new ATOM 0 HB2 PRO A 58 -11.479 -4.389 5.338 1.00 1.84 H new ATOM 0 HB3 PRO A 58 -10.818 -3.044 6.247 1.00 1.84 H new ATOM 0 HG2 PRO A 58 -11.368 -3.229 3.348 1.00 1.94 H new ATOM 0 HG3 PRO A 58 -11.119 -1.798 4.329 1.00 1.94 H new ATOM 0 HD2 PRO A 58 -9.230 -3.001 2.535 1.00 1.41 H new ATOM 0 HD3 PRO A 58 -8.944 -1.640 3.601 1.00 1.41 H new ATOM 835 N THR A 59 -8.189 -6.357 4.722 1.00 1.65 N ATOM 836 CA THR A 59 -8.088 -7.740 4.294 1.00 1.86 C ATOM 837 C THR A 59 -8.670 -7.908 2.889 1.00 1.76 C ATOM 838 O THR A 59 -8.623 -6.982 2.079 1.00 2.85 O ATOM 839 CB THR A 59 -8.777 -8.613 5.344 1.00 2.30 C ATOM 840 OG1 THR A 59 -8.592 -7.900 6.563 1.00 2.63 O ATOM 841 CG2 THR A 59 -8.050 -9.939 5.573 1.00 3.18 C ATOM 0 H THR A 59 -7.294 -5.889 4.865 1.00 1.65 H new ATOM 0 HA THR A 59 -7.047 -8.055 4.221 1.00 1.86 H new ATOM 0 HB THR A 59 -9.803 -8.812 5.034 1.00 2.30 H new ATOM 0 HG1 THR A 59 -9.010 -8.395 7.298 1.00 2.63 H new ATOM 0 HG21 THR A 59 -8.581 -10.520 6.327 1.00 3.18 H new ATOM 0 HG22 THR A 59 -8.016 -10.501 4.640 1.00 3.18 H new ATOM 0 HG23 THR A 59 -7.034 -9.743 5.915 1.00 3.18 H new ATOM 849 N ASP A 60 -9.205 -9.094 2.641 1.00 1.98 N ATOM 850 CA ASP A 60 -9.795 -9.394 1.348 1.00 2.00 C ATOM 851 C ASP A 60 -8.696 -9.835 0.380 1.00 1.83 C ATOM 852 O ASP A 60 -8.865 -10.804 -0.358 1.00 2.03 O ATOM 853 CB ASP A 60 -10.481 -8.162 0.756 1.00 2.00 C ATOM 854 CG ASP A 60 -11.782 -8.444 0.002 1.00 2.78 C ATOM 855 OD1 ASP A 60 -11.818 -9.477 -0.700 1.00 3.92 O ATOM 856 OD2 ASP A 60 -12.711 -7.621 0.146 1.00 2.89 O ATOM 0 H ASP A 60 -9.242 -9.859 3.314 1.00 1.98 H new ATOM 0 HA ASP A 60 -10.533 -10.184 1.490 1.00 2.00 H new ATOM 0 HB2 ASP A 60 -10.691 -7.460 1.563 1.00 2.00 H new ATOM 0 HB3 ASP A 60 -9.785 -7.669 0.077 1.00 2.00 H new ATOM 861 N PHE A 61 -7.592 -9.102 0.415 1.00 1.62 N ATOM 862 CA PHE A 61 -6.465 -9.404 -0.451 1.00 1.71 C ATOM 863 C PHE A 61 -5.286 -9.954 0.357 1.00 1.90 C ATOM 864 O PHE A 61 -4.870 -11.093 0.156 1.00 2.46 O ATOM 865 CB PHE A 61 -6.045 -8.091 -1.113 1.00 1.46 C ATOM 866 CG PHE A 61 -6.834 -7.753 -2.380 1.00 1.39 C ATOM 867 CD1 PHE A 61 -6.605 -8.444 -3.528 1.00 2.31 C ATOM 868 CD2 PHE A 61 -7.765 -6.762 -2.358 1.00 1.92 C ATOM 869 CE1 PHE A 61 -7.337 -8.131 -4.704 1.00 2.37 C ATOM 870 CE2 PHE A 61 -8.498 -6.449 -3.533 1.00 2.37 C ATOM 871 CZ PHE A 61 -8.268 -7.140 -4.682 1.00 2.03 C ATOM 0 H PHE A 61 -7.454 -8.300 1.030 1.00 1.62 H new ATOM 0 HA PHE A 61 -6.751 -10.157 -1.186 1.00 1.71 H new ATOM 0 HB2 PHE A 61 -6.165 -7.279 -0.395 1.00 1.46 H new ATOM 0 HB3 PHE A 61 -4.985 -8.144 -1.361 1.00 1.46 H new ATOM 0 HD1 PHE A 61 -5.866 -9.231 -3.546 1.00 2.31 H new ATOM 0 HD2 PHE A 61 -7.947 -6.213 -1.446 1.00 1.92 H new ATOM 0 HE1 PHE A 61 -7.154 -8.680 -5.616 1.00 2.37 H new ATOM 0 HE2 PHE A 61 -9.238 -5.663 -3.515 1.00 2.37 H new ATOM 0 HZ PHE A 61 -8.825 -6.902 -5.576 1.00 2.03 H new ATOM 881 N LEU A 62 -4.783 -9.117 1.253 1.00 1.59 N ATOM 882 CA LEU A 62 -3.662 -9.505 2.091 1.00 1.82 C ATOM 883 C LEU A 62 -4.169 -10.368 3.249 1.00 1.43 C ATOM 884 O LEU A 62 -5.170 -10.035 3.882 1.00 1.63 O ATOM 885 CB LEU A 62 -2.877 -8.271 2.541 1.00 2.38 C ATOM 886 CG LEU A 62 -3.344 -7.618 3.843 1.00 1.77 C ATOM 887 CD1 LEU A 62 -2.154 -7.103 4.656 1.00 2.79 C ATOM 888 CD2 LEU A 62 -4.369 -6.516 3.567 1.00 2.26 C ATOM 0 H LEU A 62 -5.131 -8.172 1.416 1.00 1.59 H new ATOM 0 HA LEU A 62 -2.957 -10.114 1.525 1.00 1.82 H new ATOM 0 HB2 LEU A 62 -1.830 -8.552 2.654 1.00 2.38 H new ATOM 0 HB3 LEU A 62 -2.923 -7.526 1.747 1.00 2.38 H new ATOM 0 HG LEU A 62 -3.842 -8.377 4.446 1.00 1.77 H new ATOM 0 HD11 LEU A 62 -2.514 -6.643 5.577 1.00 2.79 H new ATOM 0 HD12 LEU A 62 -1.493 -7.935 4.900 1.00 2.79 H new ATOM 0 HD13 LEU A 62 -1.607 -6.364 4.071 1.00 2.79 H new ATOM 0 HD21 LEU A 62 -4.685 -6.068 4.509 1.00 2.26 H new ATOM 0 HD22 LEU A 62 -3.919 -5.751 2.934 1.00 2.26 H new ATOM 0 HD23 LEU A 62 -5.235 -6.943 3.060 1.00 2.26 H new ATOM 900 N SER A 63 -3.456 -11.457 3.490 1.00 1.68 N ATOM 901 CA SER A 63 -3.821 -12.369 4.560 1.00 1.81 C ATOM 902 C SER A 63 -3.027 -12.037 5.826 1.00 1.64 C ATOM 903 O SER A 63 -2.606 -12.935 6.552 1.00 2.39 O ATOM 904 CB SER A 63 -3.582 -13.823 4.151 1.00 2.93 C ATOM 905 OG SER A 63 -2.197 -14.109 3.979 1.00 4.04 O ATOM 0 H SER A 63 -2.627 -11.729 2.962 1.00 1.68 H new ATOM 0 HA SER A 63 -4.885 -12.247 4.763 1.00 1.81 H new ATOM 0 HB2 SER A 63 -3.997 -14.486 4.910 1.00 2.93 H new ATOM 0 HB3 SER A 63 -4.113 -14.030 3.222 1.00 2.93 H new ATOM 0 HG SER A 63 -2.087 -15.048 3.720 1.00 4.04 H new ATOM 911 N ILE A 64 -2.848 -10.743 6.051 1.00 2.40 N ATOM 912 CA ILE A 64 -2.112 -10.281 7.215 1.00 3.65 C ATOM 913 C ILE A 64 -0.849 -11.128 7.383 1.00 2.82 C ATOM 914 O ILE A 64 -0.875 -12.162 8.049 1.00 3.15 O ATOM 915 CB ILE A 64 -3.015 -10.271 8.449 1.00 5.49 C ATOM 916 CG1 ILE A 64 -4.167 -9.278 8.278 1.00 6.90 C ATOM 917 CG2 ILE A 64 -2.205 -9.995 9.719 1.00 7.03 C ATOM 918 CD1 ILE A 64 -5.401 -9.967 7.691 1.00 7.30 C ATOM 0 H ILE A 64 -3.200 -10.001 5.447 1.00 2.40 H new ATOM 0 HA ILE A 64 -1.788 -9.249 7.077 1.00 3.65 H new ATOM 0 HB ILE A 64 -3.457 -11.262 8.557 1.00 5.49 H new ATOM 0 HG12 ILE A 64 -4.417 -8.836 9.242 1.00 6.90 H new ATOM 0 HG13 ILE A 64 -3.856 -8.463 7.625 1.00 6.90 H new ATOM 0 HG21 ILE A 64 -2.871 -9.993 10.582 1.00 7.03 H new ATOM 0 HG22 ILE A 64 -1.450 -10.771 9.845 1.00 7.03 H new ATOM 0 HG23 ILE A 64 -1.717 -9.024 9.635 1.00 7.03 H new ATOM 0 HD11 ILE A 64 -6.205 -9.240 7.579 1.00 7.30 H new ATOM 0 HD12 ILE A 64 -5.154 -10.387 6.716 1.00 7.30 H new ATOM 0 HD13 ILE A 64 -5.724 -10.766 8.359 1.00 7.30 H new ATOM 930 N ARG A 65 0.227 -10.658 6.770 1.00 2.02 N ATOM 931 CA ARG A 65 1.497 -11.358 6.844 1.00 1.41 C ATOM 932 C ARG A 65 2.197 -11.052 8.170 1.00 1.53 C ATOM 933 O ARG A 65 3.238 -11.631 8.476 1.00 2.73 O ATOM 934 CB ARG A 65 2.416 -10.958 5.687 1.00 1.24 C ATOM 935 CG ARG A 65 2.707 -12.155 4.779 1.00 1.62 C ATOM 936 CD ARG A 65 1.449 -12.590 4.025 1.00 3.23 C ATOM 937 NE ARG A 65 1.735 -13.796 3.217 1.00 3.71 N ATOM 938 CZ ARG A 65 1.874 -15.027 3.728 1.00 4.34 C ATOM 939 NH1 ARG A 65 1.752 -15.222 5.047 1.00 5.13 N ATOM 940 NH2 ARG A 65 2.133 -16.063 2.918 1.00 4.87 N ATOM 0 H ARG A 65 0.245 -9.800 6.219 1.00 2.02 H new ATOM 0 HA ARG A 65 1.290 -12.426 6.776 1.00 1.41 H new ATOM 0 HB2 ARG A 65 1.950 -10.161 5.107 1.00 1.24 H new ATOM 0 HB3 ARG A 65 3.351 -10.560 6.081 1.00 1.24 H new ATOM 0 HG2 ARG A 65 3.490 -11.894 4.067 1.00 1.62 H new ATOM 0 HG3 ARG A 65 3.083 -12.986 5.376 1.00 1.62 H new ATOM 0 HD2 ARG A 65 0.645 -12.798 4.731 1.00 3.23 H new ATOM 0 HD3 ARG A 65 1.105 -11.782 3.379 1.00 3.23 H new ATOM 0 HE ARG A 65 1.832 -13.683 2.208 1.00 3.71 H new ATOM 0 HH11 ARG A 65 1.553 -14.434 5.663 1.00 5.13 H new ATOM 0 HH12 ARG A 65 1.858 -16.159 5.436 1.00 5.13 H new ATOM 0 HH21 ARG A 65 2.224 -15.914 1.913 1.00 4.87 H new ATOM 0 HH22 ARG A 65 2.239 -17.000 3.307 1.00 4.87 H new ATOM 954 N VAL A 66 1.596 -10.141 8.923 1.00 1.74 N ATOM 955 CA VAL A 66 2.148 -9.751 10.209 1.00 1.85 C ATOM 956 C VAL A 66 3.569 -9.222 10.010 1.00 1.66 C ATOM 957 O VAL A 66 4.494 -9.995 9.764 1.00 2.09 O ATOM 958 CB VAL A 66 2.079 -10.927 11.186 1.00 2.41 C ATOM 959 CG1 VAL A 66 2.753 -10.576 12.514 1.00 3.32 C ATOM 960 CG2 VAL A 66 0.632 -11.372 11.408 1.00 3.20 C ATOM 0 H VAL A 66 0.733 -9.662 8.667 1.00 1.74 H new ATOM 0 HA VAL A 66 1.560 -8.945 10.649 1.00 1.85 H new ATOM 0 HB VAL A 66 2.622 -11.762 10.744 1.00 2.41 H new ATOM 0 HG11 VAL A 66 2.690 -11.428 13.190 1.00 3.32 H new ATOM 0 HG12 VAL A 66 3.800 -10.330 12.337 1.00 3.32 H new ATOM 0 HG13 VAL A 66 2.250 -9.719 12.962 1.00 3.32 H new ATOM 0 HG21 VAL A 66 0.612 -12.209 12.106 1.00 3.20 H new ATOM 0 HG22 VAL A 66 0.055 -10.543 11.818 1.00 3.20 H new ATOM 0 HG23 VAL A 66 0.197 -11.682 10.458 1.00 3.20 H new ATOM 970 N TYR A 67 3.698 -7.908 10.123 1.00 1.46 N ATOM 971 CA TYR A 67 4.991 -7.266 9.959 1.00 1.64 C ATOM 972 C TYR A 67 5.254 -6.267 11.086 1.00 1.80 C ATOM 973 O TYR A 67 6.116 -6.494 11.934 1.00 2.37 O ATOM 974 CB TYR A 67 4.921 -6.511 8.630 1.00 1.84 C ATOM 975 CG TYR A 67 5.944 -6.979 7.594 1.00 2.10 C ATOM 976 CD1 TYR A 67 5.864 -8.254 7.071 1.00 2.41 C ATOM 977 CD2 TYR A 67 6.949 -6.128 7.180 1.00 3.10 C ATOM 978 CE1 TYR A 67 6.827 -8.695 6.096 1.00 2.78 C ATOM 979 CE2 TYR A 67 7.912 -6.568 6.205 1.00 3.53 C ATOM 980 CZ TYR A 67 7.802 -7.830 5.711 1.00 3.00 C ATOM 981 OH TYR A 67 8.713 -8.247 4.789 1.00 3.54 O ATOM 0 H TYR A 67 2.928 -7.271 10.326 1.00 1.46 H new ATOM 0 HA TYR A 67 5.792 -8.005 9.978 1.00 1.64 H new ATOM 0 HB2 TYR A 67 3.920 -6.622 8.213 1.00 1.84 H new ATOM 0 HB3 TYR A 67 5.071 -5.448 8.819 1.00 1.84 H new ATOM 0 HD1 TYR A 67 5.078 -8.921 7.394 1.00 2.41 H new ATOM 0 HD2 TYR A 67 7.013 -5.130 7.588 1.00 3.10 H new ATOM 0 HE1 TYR A 67 6.776 -9.690 5.680 1.00 2.78 H new ATOM 0 HE2 TYR A 67 8.703 -5.912 5.874 1.00 3.53 H new ATOM 0 HH TYR A 67 9.350 -7.524 4.608 1.00 3.54 H new ATOM 991 N LEU A 68 4.496 -5.181 11.060 1.00 1.62 N ATOM 992 CA LEU A 68 4.636 -4.144 12.070 1.00 1.89 C ATOM 993 C LEU A 68 4.769 -4.796 13.448 1.00 2.34 C ATOM 994 O LEU A 68 3.921 -5.595 13.845 1.00 2.76 O ATOM 995 CB LEU A 68 3.485 -3.142 11.972 1.00 1.90 C ATOM 996 CG LEU A 68 3.870 -1.717 11.568 1.00 2.51 C ATOM 997 CD1 LEU A 68 5.085 -1.232 12.360 1.00 4.14 C ATOM 998 CD2 LEU A 68 4.092 -1.616 10.058 1.00 1.85 C ATOM 0 H LEU A 68 3.782 -4.996 10.355 1.00 1.62 H new ATOM 0 HA LEU A 68 5.545 -3.567 11.901 1.00 1.89 H new ATOM 0 HB2 LEU A 68 2.761 -3.520 11.251 1.00 1.90 H new ATOM 0 HB3 LEU A 68 2.981 -3.101 12.938 1.00 1.90 H new ATOM 0 HG LEU A 68 3.040 -1.056 11.816 1.00 2.51 H new ATOM 0 HD11 LEU A 68 5.338 -0.217 12.054 1.00 4.14 H new ATOM 0 HD12 LEU A 68 4.853 -1.242 13.425 1.00 4.14 H new ATOM 0 HD13 LEU A 68 5.932 -1.891 12.167 1.00 4.14 H new ATOM 0 HD21 LEU A 68 4.364 -0.593 9.798 1.00 1.85 H new ATOM 0 HD22 LEU A 68 4.895 -2.292 9.762 1.00 1.85 H new ATOM 0 HD23 LEU A 68 3.175 -1.891 9.536 1.00 1.85 H new ATOM 1010 N GLY A 69 5.838 -4.431 14.139 1.00 3.05 N ATOM 1011 CA GLY A 69 6.093 -4.971 15.464 1.00 3.68 C ATOM 1012 C GLY A 69 5.710 -6.451 15.537 1.00 3.34 C ATOM 1013 O GLY A 69 4.694 -6.803 16.133 1.00 3.88 O ATOM 0 H GLY A 69 6.538 -3.768 13.807 1.00 3.05 H new ATOM 0 HA2 GLY A 69 7.148 -4.852 15.712 1.00 3.68 H new ATOM 0 HA3 GLY A 69 5.526 -4.408 16.205 1.00 3.68 H new ATOM 1017 N ALA A 70 6.544 -7.276 14.921 1.00 2.92 N ATOM 1018 CA ALA A 70 6.305 -8.709 14.909 1.00 3.08 C ATOM 1019 C ALA A 70 7.634 -9.441 14.714 1.00 3.37 C ATOM 1020 O ALA A 70 7.961 -10.355 15.471 1.00 3.82 O ATOM 1021 CB ALA A 70 5.287 -9.047 13.818 1.00 3.19 C ATOM 0 H ALA A 70 7.386 -6.979 14.427 1.00 2.92 H new ATOM 0 HA ALA A 70 5.885 -9.037 15.860 1.00 3.08 H new ATOM 0 HB1 ALA A 70 5.107 -10.122 13.808 1.00 3.19 H new ATOM 0 HB2 ALA A 70 4.352 -8.524 14.019 1.00 3.19 H new ATOM 0 HB3 ALA A 70 5.676 -8.736 12.848 1.00 3.19 H new ATOM 1027 N GLU A 71 8.365 -9.013 13.695 1.00 3.41 N ATOM 1028 CA GLU A 71 9.651 -9.618 13.392 1.00 4.13 C ATOM 1029 C GLU A 71 10.596 -9.486 14.588 1.00 4.48 C ATOM 1030 O GLU A 71 10.913 -10.476 15.244 1.00 5.32 O ATOM 1031 CB GLU A 71 10.266 -8.996 12.136 1.00 4.36 C ATOM 1032 CG GLU A 71 9.817 -9.741 10.879 1.00 5.40 C ATOM 1033 CD GLU A 71 10.939 -9.789 9.839 1.00 6.36 C ATOM 1034 OE1 GLU A 71 11.665 -8.776 9.741 1.00 6.49 O ATOM 1035 OE2 GLU A 71 11.046 -10.837 9.167 1.00 7.49 O ATOM 0 H GLU A 71 8.092 -8.255 13.069 1.00 3.41 H new ATOM 0 HA GLU A 71 9.494 -10.678 13.194 1.00 4.13 H new ATOM 0 HB2 GLU A 71 9.975 -7.948 12.065 1.00 4.36 H new ATOM 0 HB3 GLU A 71 11.353 -9.021 12.209 1.00 4.36 H new ATOM 0 HG2 GLU A 71 9.516 -10.755 11.141 1.00 5.40 H new ATOM 0 HG3 GLU A 71 8.943 -9.249 10.453 1.00 5.40 H new ATOM 1042 N THR A 72 11.018 -8.254 14.834 1.00 4.33 N ATOM 1043 CA THR A 72 11.920 -7.979 15.940 1.00 4.93 C ATOM 1044 C THR A 72 12.974 -9.082 16.056 1.00 5.50 C ATOM 1045 O THR A 72 12.929 -9.895 16.978 1.00 6.39 O ATOM 1046 CB THR A 72 11.077 -7.809 17.206 1.00 5.73 C ATOM 1047 OG1 THR A 72 10.298 -9.001 17.267 1.00 6.46 O ATOM 1048 CG2 THR A 72 10.041 -6.692 17.074 1.00 5.64 C ATOM 0 H THR A 72 10.752 -7.435 14.287 1.00 4.33 H new ATOM 0 HA THR A 72 12.477 -7.057 15.776 1.00 4.93 H new ATOM 0 HB THR A 72 11.731 -7.598 18.052 1.00 5.73 H new ATOM 0 HG1 THR A 72 10.862 -9.772 17.049 1.00 6.46 H new ATOM 0 HG21 THR A 72 9.470 -6.614 17.999 1.00 5.64 H new ATOM 0 HG22 THR A 72 10.548 -5.747 16.879 1.00 5.64 H new ATOM 0 HG23 THR A 72 9.365 -6.918 16.249 1.00 5.64 H new ATOM 1056 N THR A 73 13.897 -9.076 15.105 1.00 5.50 N ATOM 1057 CA THR A 73 14.960 -10.066 15.088 1.00 6.53 C ATOM 1058 C THR A 73 16.080 -9.630 14.141 1.00 6.83 C ATOM 1059 O THR A 73 17.256 -9.687 14.496 1.00 7.59 O ATOM 1060 CB THR A 73 14.344 -11.416 14.719 1.00 7.18 C ATOM 1061 OG1 THR A 73 15.463 -12.291 14.606 1.00 8.77 O ATOM 1062 CG2 THR A 73 13.727 -11.416 13.319 1.00 7.61 C ATOM 0 H THR A 73 13.930 -8.401 14.341 1.00 5.50 H new ATOM 0 HA THR A 73 15.425 -10.163 16.069 1.00 6.53 H new ATOM 0 HB THR A 73 13.580 -11.678 15.452 1.00 7.18 H new ATOM 0 HG1 THR A 73 15.153 -13.190 14.370 1.00 8.77 H new ATOM 0 HG21 THR A 73 13.304 -12.398 13.108 1.00 7.61 H new ATOM 0 HG22 THR A 73 12.940 -10.664 13.268 1.00 7.61 H new ATOM 0 HG23 THR A 73 14.497 -11.186 12.582 1.00 7.61 H new ATOM 1070 N ARG A 74 15.674 -9.205 12.953 1.00 6.63 N ATOM 1071 CA ARG A 74 16.628 -8.761 11.952 1.00 7.56 C ATOM 1072 C ARG A 74 16.500 -7.252 11.730 1.00 7.36 C ATOM 1073 O ARG A 74 17.465 -6.592 11.349 1.00 8.30 O ATOM 1074 CB ARG A 74 16.410 -9.486 10.623 1.00 8.50 C ATOM 1075 CG ARG A 74 15.037 -9.152 10.036 1.00 8.31 C ATOM 1076 CD ARG A 74 14.351 -10.410 9.498 1.00 8.56 C ATOM 1077 NE ARG A 74 14.856 -10.722 8.142 1.00 10.06 N ATOM 1078 CZ ARG A 74 14.554 -10.014 7.047 1.00 10.89 C ATOM 1079 NH1 ARG A 74 13.748 -8.947 7.139 1.00 10.41 N ATOM 1080 NH2 ARG A 74 15.059 -10.371 5.858 1.00 12.41 N ATOM 0 H ARG A 74 14.697 -9.159 12.662 1.00 6.63 H new ATOM 0 HA ARG A 74 17.627 -8.994 12.319 1.00 7.56 H new ATOM 0 HB2 ARG A 74 17.190 -9.202 9.917 1.00 8.50 H new ATOM 0 HB3 ARG A 74 16.493 -10.562 10.774 1.00 8.50 H new ATOM 0 HG2 ARG A 74 14.412 -8.692 10.801 1.00 8.31 H new ATOM 0 HG3 ARG A 74 15.148 -8.422 9.234 1.00 8.31 H new ATOM 0 HD2 ARG A 74 14.538 -11.250 10.167 1.00 8.56 H new ATOM 0 HD3 ARG A 74 13.272 -10.261 9.468 1.00 8.56 H new ATOM 0 HE ARG A 74 15.473 -11.527 8.035 1.00 10.06 H new ATOM 0 HH11 ARG A 74 13.364 -8.674 8.044 1.00 10.41 H new ATOM 0 HH12 ARG A 74 13.518 -8.408 6.304 1.00 10.41 H new ATOM 0 HH21 ARG A 74 15.673 -11.182 5.788 1.00 12.41 H new ATOM 0 HH22 ARG A 74 14.829 -9.832 5.023 1.00 12.41 H new ATOM 1094 N SER A 75 15.298 -6.750 11.975 1.00 6.48 N ATOM 1095 CA SER A 75 15.031 -5.332 11.807 1.00 6.91 C ATOM 1096 C SER A 75 14.590 -4.721 13.139 1.00 6.49 C ATOM 1097 O SER A 75 14.171 -3.566 13.186 1.00 7.23 O ATOM 1098 CB SER A 75 13.964 -5.096 10.736 1.00 7.27 C ATOM 1099 OG SER A 75 12.654 -5.393 11.212 1.00 7.73 O ATOM 0 H SER A 75 14.498 -7.300 12.289 1.00 6.48 H new ATOM 0 HA SER A 75 15.950 -4.847 11.479 1.00 6.91 H new ATOM 0 HB2 SER A 75 14.003 -4.057 10.408 1.00 7.27 H new ATOM 0 HB3 SER A 75 14.182 -5.714 9.865 1.00 7.27 H new ATOM 0 HG SER A 75 12.002 -5.228 10.499 1.00 7.73 H new ATOM 1105 N MET A 76 14.699 -5.524 14.187 1.00 5.85 N ATOM 1106 CA MET A 76 14.317 -5.076 15.515 1.00 6.06 C ATOM 1107 C MET A 76 14.676 -3.603 15.723 1.00 6.97 C ATOM 1108 O MET A 76 13.795 -2.768 15.918 1.00 7.52 O ATOM 1109 CB MET A 76 15.030 -5.928 16.566 1.00 6.38 C ATOM 1110 CG MET A 76 15.112 -5.193 17.905 1.00 6.86 C ATOM 1111 SD MET A 76 15.885 -6.237 19.130 1.00 8.03 S ATOM 1112 CE MET A 76 16.495 -4.994 20.257 1.00 8.85 C ATOM 0 H MET A 76 15.046 -6.482 14.143 1.00 5.85 H new ATOM 0 HA MET A 76 13.237 -5.185 15.617 1.00 6.06 H new ATOM 0 HB2 MET A 76 14.498 -6.871 16.697 1.00 6.38 H new ATOM 0 HB3 MET A 76 16.034 -6.174 16.220 1.00 6.38 H new ATOM 0 HG2 MET A 76 15.682 -4.271 17.789 1.00 6.86 H new ATOM 0 HG3 MET A 76 14.113 -4.910 18.235 1.00 6.86 H new ATOM 0 HE1 MET A 76 17.009 -5.477 21.088 1.00 8.85 H new ATOM 0 HE2 MET A 76 17.190 -4.337 19.733 1.00 8.85 H new ATOM 0 HE3 MET A 76 15.659 -4.408 20.639 1.00 8.85 H new ATOM 1122 N GLY A 77 15.972 -3.331 15.671 1.00 7.47 N ATOM 1123 CA GLY A 77 16.459 -1.973 15.851 1.00 8.68 C ATOM 1124 C GLY A 77 17.839 -1.968 16.509 1.00 9.19 C ATOM 1125 O GLY A 77 18.104 -1.164 17.401 1.00 10.20 O ATOM 0 H GLY A 77 16.699 -4.027 15.507 1.00 7.47 H new ATOM 0 HA2 GLY A 77 16.511 -1.471 14.885 1.00 8.68 H new ATOM 0 HA3 GLY A 77 15.757 -1.410 16.466 1.00 8.68 H new ATOM 1129 N LEU A 78 18.685 -2.876 16.042 1.00 8.77 N ATOM 1130 CA LEU A 78 20.032 -2.987 16.574 1.00 9.40 C ATOM 1131 C LEU A 78 21.041 -2.767 15.444 1.00 9.79 C ATOM 1132 O LEU A 78 21.855 -1.847 15.504 1.00 10.78 O ATOM 1133 CB LEU A 78 20.211 -4.317 17.309 1.00 9.27 C ATOM 1134 CG LEU A 78 21.647 -4.835 17.418 1.00 9.74 C ATOM 1135 CD1 LEU A 78 22.130 -5.399 16.081 1.00 9.60 C ATOM 1136 CD2 LEU A 78 22.582 -3.749 17.954 1.00 10.67 C ATOM 0 H LEU A 78 18.463 -3.541 15.301 1.00 8.77 H new ATOM 0 HA LEU A 78 20.213 -2.212 17.319 1.00 9.40 H new ATOM 0 HB2 LEU A 78 19.807 -4.210 18.316 1.00 9.27 H new ATOM 0 HB3 LEU A 78 19.611 -5.073 16.803 1.00 9.27 H new ATOM 0 HG LEU A 78 21.661 -5.655 18.136 1.00 9.74 H new ATOM 0 HD11 LEU A 78 23.153 -5.760 16.187 1.00 9.60 H new ATOM 0 HD12 LEU A 78 21.484 -6.223 15.779 1.00 9.60 H new ATOM 0 HD13 LEU A 78 22.098 -4.616 15.323 1.00 9.60 H new ATOM 0 HD21 LEU A 78 23.596 -4.143 18.022 1.00 10.67 H new ATOM 0 HD22 LEU A 78 22.570 -2.893 17.279 1.00 10.67 H new ATOM 0 HD23 LEU A 78 22.247 -3.436 18.943 1.00 10.67 H new ATOM 1148 N ALA A 79 20.954 -3.629 14.442 1.00 9.34 N ATOM 1149 CA ALA A 79 21.850 -3.541 13.300 1.00 10.14 C ATOM 1150 C ALA A 79 21.318 -2.493 12.321 1.00 10.88 C ATOM 1151 O ALA A 79 22.094 -1.833 11.630 1.00 11.96 O ATOM 1152 CB ALA A 79 21.993 -4.921 12.656 1.00 10.13 C ATOM 0 H ALA A 79 20.278 -4.391 14.396 1.00 9.34 H new ATOM 0 HA ALA A 79 22.844 -3.224 13.615 1.00 10.14 H new ATOM 0 HB1 ALA A 79 22.665 -4.855 11.800 1.00 10.13 H new ATOM 0 HB2 ALA A 79 22.401 -5.622 13.384 1.00 10.13 H new ATOM 0 HB3 ALA A 79 21.015 -5.271 12.324 1.00 10.13 H new ATOM 1158 N TYR A 80 19.999 -2.370 12.292 1.00 10.49 N ATOM 1159 CA TYR A 80 19.356 -1.412 11.408 1.00 11.42 C ATOM 1160 C TYR A 80 20.157 -0.112 11.333 1.00 12.64 C ATOM 1161 O TYR A 80 20.728 0.210 10.293 1.00 13.64 O ATOM 1162 CB TYR A 80 17.987 -1.121 12.029 1.00 10.97 C ATOM 1163 CG TYR A 80 18.042 -0.202 13.251 1.00 11.61 C ATOM 1164 CD1 TYR A 80 18.855 -0.523 14.319 1.00 11.70 C ATOM 1165 CD2 TYR A 80 17.278 0.946 13.287 1.00 12.52 C ATOM 1166 CE1 TYR A 80 18.906 0.341 15.471 1.00 12.70 C ATOM 1167 CE2 TYR A 80 17.329 1.810 14.438 1.00 13.47 C ATOM 1168 CZ TYR A 80 18.141 1.465 15.473 1.00 13.48 C ATOM 1169 OH TYR A 80 18.189 2.281 16.559 1.00 14.65 O ATOM 0 H TYR A 80 19.358 -2.918 12.866 1.00 10.49 H new ATOM 0 HA TYR A 80 19.280 -1.812 10.397 1.00 11.42 H new ATOM 0 HB2 TYR A 80 17.346 -0.667 11.274 1.00 10.97 H new ATOM 0 HB3 TYR A 80 17.522 -2.064 12.317 1.00 10.97 H new ATOM 0 HD1 TYR A 80 19.453 -1.422 14.291 1.00 11.70 H new ATOM 0 HD2 TYR A 80 16.641 1.197 12.452 1.00 12.52 H new ATOM 0 HE1 TYR A 80 19.538 0.101 16.314 1.00 12.70 H new ATOM 0 HE2 TYR A 80 16.736 2.712 14.478 1.00 13.47 H new ATOM 0 HH TYR A 80 17.592 3.046 16.420 1.00 14.65 H new TER 1179 TYR A 80 HETATM 1180 FE1 SF4 A 81 -6.056 1.262 -1.589 1.00 0.44 FE HETATM 1181 FE2 SF4 A 81 -7.193 2.012 0.672 1.00 0.50 FE HETATM 1182 FE3 SF4 A 81 -4.351 1.648 0.683 1.00 0.50 FE HETATM 1183 FE4 SF4 A 81 -6.093 -0.611 0.438 1.00 0.54 FE HETATM 1184 S1 SF4 A 81 -5.903 0.694 2.225 1.00 0.60 S HETATM 1185 S2 SF4 A 81 -4.353 0.068 -0.878 1.00 0.60 S HETATM 1186 S3 SF4 A 81 -7.897 0.423 -0.675 1.00 0.46 S HETATM 1187 S4 SF4 A 81 -5.733 3.324 -0.366 1.00 0.60 S HETATM 1188 FE1 SF4 A 82 7.208 3.486 5.508 1.00 1.01 FE HETATM 1189 FE2 SF4 A 82 6.638 5.655 6.958 1.00 1.40 FE HETATM 1190 FE3 SF4 A 82 4.850 3.482 6.721 1.00 0.91 FE HETATM 1191 FE4 SF4 A 82 5.316 5.320 4.610 1.00 0.92 FE HETATM 1192 S1 SF4 A 82 4.463 5.827 6.597 1.00 1.10 S HETATM 1193 S2 SF4 A 82 5.155 3.023 4.569 1.00 0.86 S HETATM 1194 S3 SF4 A 82 7.557 5.592 4.894 1.00 1.30 S HETATM 1195 S4 SF4 A 82 6.998 3.615 7.759 1.00 1.33 S