USER MOD reduce.3.24.130724 H: found=0, std=0, add=400, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 399 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 Single : A 1 VAL N :NH3+ -166:sc= -0.0183 (180deg=-0.307) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 3 LYS NZ :NH3+ -173:sc= 1.2 (180deg=1.01) USER MOD Single : A 4 LYS NZ :NH3+ 132:sc= 1.26 (180deg=0.292) USER MOD Single : A 6 SER OG : rot 180:sc= 0.095 USER MOD Single : A 7 HIS : +bothHN:sc= 0.684 K(o=0.68,f=-2.5!) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 GLN : amide:sc= -0.558 X(o=-0.56,f=-0.1) USER MOD Single : A 15 SER OG : rot -92:sc= 1.22 USER MOD Single : A 17 ASN : amide:sc= 0.522 K(o=0.52,f=-0.96) USER MOD Single : A 20 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.0546) USER MOD Single : A 24 THR OG1 : rot -139:sc= 0.226 USER MOD Single : A 27 GLN : amide:sc= 0.229 X(o=0.23,f=-0.14) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 36 THR OG1 : rot 147:sc= 1.41 USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 44 ASN : amide:sc= 1.08 K(o=1.1,f=0) USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD Single : A 53 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -16.132 12.350 9.841 1.00 7.22 N ATOM 2 CA VAL A 1 -15.035 11.416 10.184 1.00 6.18 C ATOM 3 C VAL A 1 -15.304 10.059 9.544 1.00 5.70 C ATOM 4 O VAL A 1 -16.020 9.221 10.104 1.00 6.11 O ATOM 5 CB VAL A 1 -14.832 11.280 11.707 1.00 6.95 C ATOM 6 CG1 VAL A 1 -13.621 10.400 12.042 1.00 7.09 C ATOM 7 CG2 VAL A 1 -14.585 12.638 12.370 1.00 7.60 C ATOM 0 H1 VAL A 1 -15.843 13.323 10.068 1.00 7.22 H new ATOM 0 H2 VAL A 1 -16.343 12.280 8.825 1.00 7.22 H new ATOM 0 H3 VAL A 1 -16.981 12.104 10.389 1.00 7.22 H new ATOM 0 HA VAL A 1 -14.107 11.827 9.787 1.00 6.18 H new ATOM 0 HB VAL A 1 -15.750 10.830 12.084 1.00 6.95 H new ATOM 0 HG11 VAL A 1 -13.511 10.329 13.124 1.00 7.09 H new ATOM 0 HG12 VAL A 1 -13.769 9.404 11.626 1.00 7.09 H new ATOM 0 HG13 VAL A 1 -12.721 10.842 11.614 1.00 7.09 H new ATOM 0 HG21 VAL A 1 -14.447 12.500 13.442 1.00 7.60 H new ATOM 0 HG22 VAL A 1 -13.691 13.093 11.945 1.00 7.60 H new ATOM 0 HG23 VAL A 1 -15.442 13.289 12.196 1.00 7.60 H new ATOM 19 N THR A 2 -14.741 9.836 8.356 1.00 5.04 N ATOM 20 CA THR A 2 -14.888 8.589 7.586 1.00 4.76 C ATOM 21 C THR A 2 -13.695 7.641 7.756 1.00 4.02 C ATOM 22 O THR A 2 -12.627 8.038 8.240 1.00 3.80 O ATOM 23 CB THR A 2 -15.182 8.892 6.107 1.00 4.95 C ATOM 24 OG1 THR A 2 -15.778 7.761 5.520 1.00 5.91 O ATOM 25 CG2 THR A 2 -13.963 9.267 5.269 1.00 4.46 C ATOM 0 H THR A 2 -14.157 10.529 7.888 1.00 5.04 H new ATOM 0 HA THR A 2 -15.747 8.057 7.996 1.00 4.76 H new ATOM 0 HB THR A 2 -15.836 9.764 6.113 1.00 4.95 H new ATOM 0 HG1 THR A 2 -15.971 7.945 4.577 1.00 5.91 H new ATOM 0 HG21 THR A 2 -14.273 9.462 4.242 1.00 4.46 H new ATOM 0 HG22 THR A 2 -13.498 10.161 5.683 1.00 4.46 H new ATOM 0 HG23 THR A 2 -13.246 8.446 5.282 1.00 4.46 H new ATOM 33 N LYS A 3 -13.872 6.388 7.322 1.00 3.84 N ATOM 34 CA LYS A 3 -12.841 5.340 7.271 1.00 3.27 C ATOM 35 C LYS A 3 -12.294 5.184 5.847 1.00 2.63 C ATOM 36 O LYS A 3 -13.034 5.405 4.878 1.00 2.78 O ATOM 37 CB LYS A 3 -13.437 4.017 7.795 1.00 3.70 C ATOM 38 CG LYS A 3 -12.400 3.129 8.496 1.00 3.68 C ATOM 39 CD LYS A 3 -12.160 3.583 9.944 1.00 4.61 C ATOM 40 CE LYS A 3 -11.025 2.825 10.640 1.00 5.31 C ATOM 41 NZ LYS A 3 -11.273 1.368 10.741 1.00 5.42 N ATOM 0 H LYS A 3 -14.776 6.060 6.982 1.00 3.84 H new ATOM 0 HA LYS A 3 -12.003 5.623 7.907 1.00 3.27 H new ATOM 0 HB2 LYS A 3 -14.246 4.240 8.490 1.00 3.70 H new ATOM 0 HB3 LYS A 3 -13.875 3.467 6.962 1.00 3.70 H new ATOM 0 HG2 LYS A 3 -12.741 2.094 8.490 1.00 3.68 H new ATOM 0 HG3 LYS A 3 -11.461 3.158 7.944 1.00 3.68 H new ATOM 0 HD2 LYS A 3 -11.932 4.649 9.949 1.00 4.61 H new ATOM 0 HD3 LYS A 3 -13.079 3.451 10.515 1.00 4.61 H new ATOM 0 HE2 LYS A 3 -10.097 2.992 10.094 1.00 5.31 H new ATOM 0 HE3 LYS A 3 -10.884 3.233 11.641 1.00 5.31 H new ATOM 0 HZ1 LYS A 3 -10.531 0.929 11.323 1.00 5.42 H new ATOM 0 HZ2 LYS A 3 -12.201 1.203 11.181 1.00 5.42 H new ATOM 0 HZ3 LYS A 3 -11.262 0.947 9.790 1.00 5.42 H new ATOM 55 N LYS A 4 -11.030 4.767 5.707 1.00 2.08 N ATOM 56 CA LYS A 4 -10.422 4.456 4.399 1.00 1.52 C ATOM 57 C LYS A 4 -10.877 3.106 3.853 1.00 1.46 C ATOM 58 O LYS A 4 -11.527 2.305 4.532 1.00 1.75 O ATOM 59 CB LYS A 4 -8.883 4.564 4.465 1.00 1.22 C ATOM 60 CG LYS A 4 -8.437 6.020 4.667 1.00 1.40 C ATOM 61 CD LYS A 4 -7.883 6.729 3.424 1.00 2.28 C ATOM 62 CE LYS A 4 -9.035 7.201 2.534 1.00 3.29 C ATOM 63 NZ LYS A 4 -8.566 7.872 1.302 1.00 4.78 N ATOM 0 H LYS A 4 -10.396 4.634 6.495 1.00 2.08 H new ATOM 0 HA LYS A 4 -10.777 5.205 3.691 1.00 1.52 H new ATOM 0 HB2 LYS A 4 -8.507 3.949 5.283 1.00 1.22 H new ATOM 0 HB3 LYS A 4 -8.448 4.172 3.545 1.00 1.22 H new ATOM 0 HG2 LYS A 4 -9.287 6.592 5.039 1.00 1.40 H new ATOM 0 HG3 LYS A 4 -7.673 6.041 5.444 1.00 1.40 H new ATOM 0 HD2 LYS A 4 -7.271 7.580 3.723 1.00 2.28 H new ATOM 0 HD3 LYS A 4 -7.236 6.052 2.867 1.00 2.28 H new ATOM 0 HE2 LYS A 4 -9.654 6.346 2.264 1.00 3.29 H new ATOM 0 HE3 LYS A 4 -9.667 7.887 3.098 1.00 3.29 H new ATOM 0 HZ1 LYS A 4 -9.073 7.484 0.481 1.00 4.78 H new ATOM 0 HZ2 LYS A 4 -8.750 8.893 1.371 1.00 4.78 H new ATOM 0 HZ3 LYS A 4 -7.545 7.711 1.186 1.00 4.78 H new ATOM 77 N ALA A 5 -10.517 2.901 2.595 1.00 1.21 N ATOM 78 CA ALA A 5 -10.857 1.705 1.824 1.00 1.14 C ATOM 79 C ALA A 5 -10.304 0.410 2.452 1.00 1.02 C ATOM 80 O ALA A 5 -9.167 0.379 2.932 1.00 0.99 O ATOM 81 CB ALA A 5 -10.366 1.879 0.383 1.00 1.20 C ATOM 0 H ALA A 5 -9.966 3.576 2.065 1.00 1.21 H new ATOM 0 HA ALA A 5 -11.942 1.597 1.831 1.00 1.14 H new ATOM 0 HB1 ALA A 5 -10.617 0.991 -0.197 1.00 1.20 H new ATOM 0 HB2 ALA A 5 -10.846 2.750 -0.062 1.00 1.20 H new ATOM 0 HB3 ALA A 5 -9.285 2.020 0.381 1.00 1.20 H new ATOM 87 N SER A 6 -11.091 -0.673 2.421 1.00 1.06 N ATOM 88 CA SER A 6 -10.648 -1.995 2.896 1.00 1.08 C ATOM 89 C SER A 6 -9.524 -2.578 2.033 1.00 0.93 C ATOM 90 O SER A 6 -9.291 -2.147 0.900 1.00 0.83 O ATOM 91 CB SER A 6 -11.817 -2.987 2.979 1.00 1.28 C ATOM 92 OG SER A 6 -12.089 -3.590 1.726 1.00 1.38 O ATOM 0 H SER A 6 -12.048 -0.661 2.068 1.00 1.06 H new ATOM 0 HA SER A 6 -10.252 -1.839 3.899 1.00 1.08 H new ATOM 0 HB2 SER A 6 -11.585 -3.760 3.711 1.00 1.28 H new ATOM 0 HB3 SER A 6 -12.708 -2.469 3.334 1.00 1.28 H new ATOM 0 HG SER A 6 -12.838 -4.216 1.820 1.00 1.38 H new ATOM 98 N HIS A 7 -8.842 -3.612 2.530 1.00 1.02 N ATOM 99 CA HIS A 7 -7.759 -4.261 1.780 1.00 0.88 C ATOM 100 C HIS A 7 -8.246 -5.003 0.514 1.00 1.00 C ATOM 101 O HIS A 7 -7.480 -5.132 -0.445 1.00 1.07 O ATOM 102 CB HIS A 7 -6.932 -5.118 2.748 1.00 0.99 C ATOM 103 CG HIS A 7 -6.049 -4.271 3.639 1.00 1.45 C ATOM 104 ND1 HIS A 7 -4.687 -4.062 3.424 1.00 2.46 N ATOM 105 CD2 HIS A 7 -6.442 -3.506 4.700 1.00 1.79 C ATOM 106 CE1 HIS A 7 -4.296 -3.163 4.342 1.00 3.10 C ATOM 107 NE2 HIS A 7 -5.325 -2.817 5.129 1.00 2.63 N ATOM 0 H HIS A 7 -9.019 -4.019 3.448 1.00 1.02 H new ATOM 0 HA HIS A 7 -7.101 -3.497 1.367 1.00 0.88 H new ATOM 0 HB2 HIS A 7 -7.602 -5.717 3.365 1.00 0.99 H new ATOM 0 HB3 HIS A 7 -6.314 -5.813 2.180 1.00 0.99 H new ATOM 0 HD1 HIS A 7 -4.105 -4.503 2.712 1.00 2.46 H new ATOM 0 HD2 HIS A 7 -7.435 -3.451 5.122 1.00 1.79 H new ATOM 0 HE1 HIS A 7 -3.293 -2.773 4.434 1.00 3.10 H new ATOM 0 HE2 HIS A 7 -5.289 -2.160 5.908 1.00 2.63 H new ATOM 115 N LYS A 8 -9.528 -5.392 0.424 1.00 1.21 N ATOM 116 CA LYS A 8 -10.171 -5.818 -0.838 1.00 1.45 C ATOM 117 C LYS A 8 -10.351 -4.638 -1.798 1.00 1.38 C ATOM 118 O LYS A 8 -9.880 -4.692 -2.933 1.00 1.53 O ATOM 119 CB LYS A 8 -11.506 -6.517 -0.549 1.00 1.84 C ATOM 120 CG LYS A 8 -12.235 -6.982 -1.823 1.00 3.11 C ATOM 121 CD LYS A 8 -11.586 -8.170 -2.556 1.00 3.46 C ATOM 122 CE LYS A 8 -12.443 -8.587 -3.765 1.00 5.14 C ATOM 123 NZ LYS A 8 -11.956 -9.839 -4.399 1.00 5.93 N ATOM 0 H LYS A 8 -10.155 -5.421 1.228 1.00 1.21 H new ATOM 0 HA LYS A 8 -9.514 -6.534 -1.331 1.00 1.45 H new ATOM 0 HB2 LYS A 8 -11.326 -7.379 0.094 1.00 1.84 H new ATOM 0 HB3 LYS A 8 -12.153 -5.836 0.004 1.00 1.84 H new ATOM 0 HG2 LYS A 8 -13.257 -7.254 -1.558 1.00 3.11 H new ATOM 0 HG3 LYS A 8 -12.298 -6.141 -2.513 1.00 3.11 H new ATOM 0 HD2 LYS A 8 -10.585 -7.897 -2.889 1.00 3.46 H new ATOM 0 HD3 LYS A 8 -11.476 -9.012 -1.872 1.00 3.46 H new ATOM 0 HE2 LYS A 8 -13.476 -8.723 -3.445 1.00 5.14 H new ATOM 0 HE3 LYS A 8 -12.441 -7.785 -4.503 1.00 5.14 H new ATOM 0 HZ1 LYS A 8 -12.565 -10.078 -5.207 1.00 5.93 H new ATOM 0 HZ2 LYS A 8 -10.979 -9.704 -4.729 1.00 5.93 H new ATOM 0 HZ3 LYS A 8 -11.983 -10.613 -3.705 1.00 5.93 H new ATOM 137 N ASP A 9 -11.005 -3.577 -1.333 1.00 1.29 N ATOM 138 CA ASP A 9 -11.350 -2.377 -2.114 1.00 1.33 C ATOM 139 C ASP A 9 -10.121 -1.627 -2.662 1.00 1.31 C ATOM 140 O ASP A 9 -10.125 -1.110 -3.782 1.00 1.59 O ATOM 141 CB ASP A 9 -12.178 -1.461 -1.203 1.00 1.28 C ATOM 142 CG ASP A 9 -13.010 -0.395 -1.931 1.00 1.92 C ATOM 143 OD1 ASP A 9 -13.079 -0.404 -3.181 1.00 3.19 O ATOM 144 OD2 ASP A 9 -13.639 0.448 -1.248 1.00 2.57 O ATOM 0 H ASP A 9 -11.324 -3.520 -0.366 1.00 1.29 H new ATOM 0 HA ASP A 9 -11.914 -2.685 -2.994 1.00 1.33 H new ATOM 0 HB2 ASP A 9 -12.850 -2.079 -0.607 1.00 1.28 H new ATOM 0 HB3 ASP A 9 -11.504 -0.961 -0.508 1.00 1.28 H new ATOM 149 N ALA A 10 -9.040 -1.615 -1.885 1.00 1.09 N ATOM 150 CA ALA A 10 -7.746 -1.031 -2.250 1.00 1.20 C ATOM 151 C ALA A 10 -6.845 -1.933 -3.123 1.00 1.37 C ATOM 152 O ALA A 10 -5.900 -1.426 -3.728 1.00 1.54 O ATOM 153 CB ALA A 10 -7.030 -0.629 -0.959 1.00 1.08 C ATOM 0 H ALA A 10 -9.038 -2.025 -0.951 1.00 1.09 H new ATOM 0 HA ALA A 10 -7.948 -0.167 -2.884 1.00 1.20 H new ATOM 0 HB1 ALA A 10 -6.062 -0.191 -1.201 1.00 1.08 H new ATOM 0 HB2 ALA A 10 -7.634 0.101 -0.420 1.00 1.08 H new ATOM 0 HB3 ALA A 10 -6.883 -1.510 -0.335 1.00 1.08 H new ATOM 159 N GLY A 11 -7.119 -3.242 -3.218 1.00 1.44 N ATOM 160 CA GLY A 11 -6.347 -4.185 -4.044 1.00 1.69 C ATOM 161 C GLY A 11 -5.092 -4.794 -3.390 1.00 1.53 C ATOM 162 O GLY A 11 -4.167 -5.173 -4.106 1.00 1.71 O ATOM 0 H GLY A 11 -7.892 -3.682 -2.718 1.00 1.44 H new ATOM 0 HA2 GLY A 11 -7.007 -4.999 -4.342 1.00 1.69 H new ATOM 0 HA3 GLY A 11 -6.043 -3.672 -4.956 1.00 1.69 H new ATOM 166 N TYR A 12 -5.051 -4.920 -2.058 1.00 1.30 N ATOM 167 CA TYR A 12 -3.939 -5.523 -1.295 1.00 1.30 C ATOM 168 C TYR A 12 -3.498 -6.909 -1.810 1.00 1.36 C ATOM 169 O TYR A 12 -4.332 -7.740 -2.202 1.00 1.58 O ATOM 170 CB TYR A 12 -4.370 -5.676 0.173 1.00 1.66 C ATOM 171 CG TYR A 12 -3.371 -6.391 1.067 1.00 2.15 C ATOM 172 CD1 TYR A 12 -2.326 -5.666 1.664 1.00 2.55 C ATOM 173 CD2 TYR A 12 -3.464 -7.783 1.278 1.00 3.32 C ATOM 174 CE1 TYR A 12 -1.358 -6.327 2.440 1.00 3.04 C ATOM 175 CE2 TYR A 12 -2.482 -8.452 2.036 1.00 3.86 C ATOM 176 CZ TYR A 12 -1.413 -7.728 2.602 1.00 3.35 C ATOM 177 OH TYR A 12 -0.465 -8.374 3.327 1.00 3.97 O ATOM 0 H TYR A 12 -5.811 -4.597 -1.459 1.00 1.30 H new ATOM 0 HA TYR A 12 -3.088 -4.852 -1.414 1.00 1.30 H new ATOM 0 HB2 TYR A 12 -4.558 -4.685 0.585 1.00 1.66 H new ATOM 0 HB3 TYR A 12 -5.315 -6.219 0.203 1.00 1.66 H new ATOM 0 HD1 TYR A 12 -2.266 -4.597 1.526 1.00 2.55 H new ATOM 0 HD2 TYR A 12 -4.290 -8.337 0.857 1.00 3.32 H new ATOM 0 HE1 TYR A 12 -0.570 -5.761 2.914 1.00 3.04 H new ATOM 0 HE2 TYR A 12 -2.549 -9.520 2.183 1.00 3.86 H new ATOM 0 HH TYR A 12 -0.658 -9.335 3.336 1.00 3.97 H new ATOM 187 N GLN A 13 -2.194 -7.184 -1.724 1.00 1.40 N ATOM 188 CA GLN A 13 -1.572 -8.466 -2.058 1.00 1.51 C ATOM 189 C GLN A 13 -0.304 -8.775 -1.247 1.00 1.69 C ATOM 190 O GLN A 13 0.578 -7.940 -1.045 1.00 1.87 O ATOM 191 CB GLN A 13 -1.254 -8.511 -3.558 1.00 1.30 C ATOM 192 CG GLN A 13 -0.507 -7.276 -4.100 1.00 0.99 C ATOM 193 CD GLN A 13 -0.395 -7.302 -5.600 1.00 0.93 C ATOM 194 OE1 GLN A 13 -1.356 -7.496 -6.335 1.00 1.24 O ATOM 195 NE2 GLN A 13 0.789 -7.126 -6.112 1.00 0.88 N ATOM 0 H GLN A 13 -1.516 -6.491 -1.407 1.00 1.40 H new ATOM 0 HA GLN A 13 -2.297 -9.236 -1.793 1.00 1.51 H new ATOM 0 HB2 GLN A 13 -0.654 -9.398 -3.761 1.00 1.30 H new ATOM 0 HB3 GLN A 13 -2.187 -8.624 -4.109 1.00 1.30 H new ATOM 0 HG2 GLN A 13 -1.030 -6.371 -3.791 1.00 0.99 H new ATOM 0 HG3 GLN A 13 0.490 -7.234 -3.662 1.00 0.99 H new ATOM 0 HE21 GLN A 13 1.590 -6.964 -5.501 1.00 0.88 H new ATOM 0 HE22 GLN A 13 0.916 -7.150 -7.124 1.00 0.88 H new ATOM 204 N GLU A 14 -0.158 -10.047 -0.872 1.00 1.84 N ATOM 205 CA GLU A 14 0.967 -10.544 -0.072 1.00 2.07 C ATOM 206 C GLU A 14 2.323 -10.594 -0.796 1.00 1.93 C ATOM 207 O GLU A 14 3.348 -10.822 -0.142 1.00 2.16 O ATOM 208 CB GLU A 14 0.606 -11.904 0.530 1.00 2.44 C ATOM 209 CG GLU A 14 0.482 -13.042 -0.493 1.00 2.47 C ATOM 210 CD GLU A 14 1.777 -13.841 -0.667 1.00 3.67 C ATOM 211 OE1 GLU A 14 2.255 -14.002 -1.815 1.00 4.66 O ATOM 212 OE2 GLU A 14 2.339 -14.318 0.349 1.00 4.44 O ATOM 0 H GLU A 14 -0.829 -10.775 -1.119 1.00 1.84 H new ATOM 0 HA GLU A 14 1.120 -9.807 0.716 1.00 2.07 H new ATOM 0 HB2 GLU A 14 1.364 -12.174 1.265 1.00 2.44 H new ATOM 0 HB3 GLU A 14 -0.338 -11.810 1.066 1.00 2.44 H new ATOM 0 HG2 GLU A 14 -0.315 -13.717 -0.181 1.00 2.47 H new ATOM 0 HG3 GLU A 14 0.188 -12.625 -1.456 1.00 2.47 H new ATOM 219 N SER A 15 2.349 -10.370 -2.114 1.00 1.68 N ATOM 220 CA SER A 15 3.564 -10.350 -2.957 1.00 1.75 C ATOM 221 C SER A 15 3.581 -9.142 -3.913 1.00 1.43 C ATOM 222 O SER A 15 2.514 -8.743 -4.389 1.00 1.29 O ATOM 223 CB SER A 15 3.768 -11.667 -3.724 1.00 2.07 C ATOM 224 OG SER A 15 2.568 -12.410 -3.923 1.00 2.17 O ATOM 0 H SER A 15 1.499 -10.191 -2.648 1.00 1.68 H new ATOM 0 HA SER A 15 4.407 -10.243 -2.274 1.00 1.75 H new ATOM 0 HB2 SER A 15 4.212 -11.446 -4.694 1.00 2.07 H new ATOM 0 HB3 SER A 15 4.481 -12.286 -3.180 1.00 2.07 H new ATOM 0 HG SER A 15 2.449 -13.043 -3.185 1.00 2.17 H new ATOM 230 N PRO A 16 4.751 -8.547 -4.218 1.00 1.54 N ATOM 231 CA PRO A 16 4.838 -7.251 -4.894 1.00 1.33 C ATOM 232 C PRO A 16 4.506 -7.313 -6.395 1.00 1.11 C ATOM 233 O PRO A 16 4.680 -8.341 -7.063 1.00 1.36 O ATOM 234 CB PRO A 16 6.253 -6.736 -4.609 1.00 1.75 C ATOM 235 CG PRO A 16 7.076 -8.009 -4.420 1.00 2.31 C ATOM 236 CD PRO A 16 6.077 -9.001 -3.821 1.00 2.08 C ATOM 0 HA PRO A 16 4.083 -6.564 -4.512 1.00 1.33 H new ATOM 0 HB2 PRO A 16 6.633 -6.134 -5.434 1.00 1.75 H new ATOM 0 HB3 PRO A 16 6.278 -6.108 -3.718 1.00 1.75 H new ATOM 0 HG2 PRO A 16 7.479 -8.369 -5.366 1.00 2.31 H new ATOM 0 HG3 PRO A 16 7.923 -7.843 -3.755 1.00 2.31 H new ATOM 0 HD2 PRO A 16 6.267 -10.010 -4.187 1.00 2.08 H new ATOM 0 HD3 PRO A 16 6.167 -9.033 -2.735 1.00 2.08 H new ATOM 244 N ASN A 17 4.028 -6.186 -6.930 1.00 0.95 N ATOM 245 CA ASN A 17 3.608 -6.025 -8.324 1.00 1.00 C ATOM 246 C ASN A 17 4.818 -5.632 -9.191 1.00 1.20 C ATOM 247 O ASN A 17 5.040 -4.457 -9.488 1.00 1.33 O ATOM 248 CB ASN A 17 2.437 -5.020 -8.351 1.00 1.04 C ATOM 249 CG ASN A 17 1.881 -4.743 -9.737 1.00 1.16 C ATOM 250 OD1 ASN A 17 2.203 -5.400 -10.721 1.00 1.47 O ATOM 251 ND2 ASN A 17 0.995 -3.784 -9.855 1.00 1.38 N ATOM 0 H ASN A 17 3.919 -5.331 -6.385 1.00 0.95 H new ATOM 0 HA ASN A 17 3.241 -6.955 -8.757 1.00 1.00 H new ATOM 0 HB2 ASN A 17 1.634 -5.399 -7.720 1.00 1.04 H new ATOM 0 HB3 ASN A 17 2.771 -4.080 -7.912 1.00 1.04 H new ATOM 0 HD21 ASN A 17 0.576 -3.586 -10.763 1.00 1.38 H new ATOM 0 HD22 ASN A 17 0.725 -3.236 -9.038 1.00 1.38 H new ATOM 258 N GLY A 18 5.658 -6.615 -9.527 1.00 1.40 N ATOM 259 CA GLY A 18 6.961 -6.382 -10.146 1.00 1.54 C ATOM 260 C GLY A 18 7.878 -5.623 -9.188 1.00 1.28 C ATOM 261 O GLY A 18 8.184 -6.102 -8.093 1.00 1.41 O ATOM 0 H GLY A 18 5.449 -7.602 -9.375 1.00 1.40 H new ATOM 0 HA2 GLY A 18 7.417 -7.334 -10.418 1.00 1.54 H new ATOM 0 HA3 GLY A 18 6.836 -5.813 -11.067 1.00 1.54 H new ATOM 265 N ALA A 19 8.276 -4.416 -9.581 1.00 1.26 N ATOM 266 CA ALA A 19 9.029 -3.482 -8.744 1.00 1.35 C ATOM 267 C ALA A 19 8.149 -2.648 -7.783 1.00 1.18 C ATOM 268 O ALA A 19 8.691 -1.904 -6.964 1.00 1.40 O ATOM 269 CB ALA A 19 9.857 -2.587 -9.675 1.00 1.87 C ATOM 0 H ALA A 19 8.080 -4.050 -10.513 1.00 1.26 H new ATOM 0 HA ALA A 19 9.675 -4.057 -8.081 1.00 1.35 H new ATOM 0 HB1 ALA A 19 10.432 -1.877 -9.081 1.00 1.87 H new ATOM 0 HB2 ALA A 19 10.538 -3.204 -10.262 1.00 1.87 H new ATOM 0 HB3 ALA A 19 9.191 -2.044 -10.345 1.00 1.87 H new ATOM 275 N LYS A 20 6.810 -2.714 -7.880 1.00 0.98 N ATOM 276 CA LYS A 20 5.895 -1.816 -7.158 1.00 0.94 C ATOM 277 C LYS A 20 5.336 -2.420 -5.864 1.00 0.90 C ATOM 278 O LYS A 20 4.635 -3.436 -5.892 1.00 1.08 O ATOM 279 CB LYS A 20 4.757 -1.328 -8.077 1.00 0.94 C ATOM 280 CG LYS A 20 5.223 -0.526 -9.308 1.00 1.26 C ATOM 281 CD LYS A 20 5.434 -1.376 -10.574 1.00 1.36 C ATOM 282 CE LYS A 20 5.729 -0.518 -11.814 1.00 1.73 C ATOM 283 NZ LYS A 20 4.546 0.261 -12.254 1.00 2.98 N ATOM 0 H LYS A 20 6.330 -3.397 -8.466 1.00 0.98 H new ATOM 0 HA LYS A 20 6.495 -0.958 -6.855 1.00 0.94 H new ATOM 0 HB2 LYS A 20 4.187 -2.193 -8.418 1.00 0.94 H new ATOM 0 HB3 LYS A 20 4.077 -0.708 -7.493 1.00 0.94 H new ATOM 0 HG2 LYS A 20 4.487 0.248 -9.523 1.00 1.26 H new ATOM 0 HG3 LYS A 20 6.157 -0.019 -9.065 1.00 1.26 H new ATOM 0 HD2 LYS A 20 6.260 -2.068 -10.410 1.00 1.36 H new ATOM 0 HD3 LYS A 20 4.544 -1.979 -10.756 1.00 1.36 H new ATOM 0 HE2 LYS A 20 6.549 0.165 -11.594 1.00 1.73 H new ATOM 0 HE3 LYS A 20 6.060 -1.162 -12.628 1.00 1.73 H new ATOM 0 HZ1 LYS A 20 4.744 0.703 -13.174 1.00 2.98 H new ATOM 0 HZ2 LYS A 20 3.727 -0.373 -12.344 1.00 2.98 H new ATOM 0 HZ3 LYS A 20 4.337 1.000 -11.553 1.00 2.98 H new ATOM 297 N ARG A 21 5.586 -1.748 -4.732 1.00 0.88 N ATOM 298 CA ARG A 21 4.892 -1.918 -3.437 1.00 0.95 C ATOM 299 C ARG A 21 5.005 -0.639 -2.590 1.00 0.82 C ATOM 300 O ARG A 21 5.751 0.270 -2.932 1.00 1.23 O ATOM 301 CB ARG A 21 5.446 -3.159 -2.701 1.00 1.69 C ATOM 302 CG ARG A 21 6.694 -2.868 -1.854 1.00 1.63 C ATOM 303 CD ARG A 21 7.353 -4.142 -1.323 1.00 2.25 C ATOM 304 NE ARG A 21 8.293 -3.819 -0.234 1.00 2.32 N ATOM 305 CZ ARG A 21 9.581 -3.553 -0.343 1.00 2.39 C ATOM 306 NH1 ARG A 21 10.180 -3.419 -1.493 1.00 2.56 N ATOM 307 NH2 ARG A 21 10.286 -3.393 0.736 1.00 2.71 N ATOM 0 H ARG A 21 6.313 -1.034 -4.687 1.00 0.88 H new ATOM 0 HA ARG A 21 3.830 -2.087 -3.615 1.00 0.95 H new ATOM 0 HB2 ARG A 21 4.667 -3.566 -2.056 1.00 1.69 H new ATOM 0 HB3 ARG A 21 5.687 -3.928 -3.435 1.00 1.69 H new ATOM 0 HG2 ARG A 21 7.415 -2.313 -2.454 1.00 1.63 H new ATOM 0 HG3 ARG A 21 6.419 -2.229 -1.015 1.00 1.63 H new ATOM 0 HD2 ARG A 21 6.589 -4.830 -0.961 1.00 2.25 H new ATOM 0 HD3 ARG A 21 7.882 -4.649 -2.130 1.00 2.25 H new ATOM 0 HE ARG A 21 7.904 -3.799 0.709 1.00 2.32 H new ATOM 0 HH11 ARG A 21 9.650 -3.520 -2.359 1.00 2.56 H new ATOM 0 HH12 ARG A 21 11.178 -3.213 -1.527 1.00 2.56 H new ATOM 0 HH21 ARG A 21 9.843 -3.473 1.651 1.00 2.71 H new ATOM 0 HH22 ARG A 21 11.283 -3.187 0.668 1.00 2.71 H new ATOM 321 N CYS A 22 4.363 -0.600 -1.425 1.00 0.73 N ATOM 322 CA CYS A 22 4.463 0.469 -0.428 1.00 0.90 C ATOM 323 C CYS A 22 5.903 0.979 -0.158 1.00 1.22 C ATOM 324 O CYS A 22 6.157 2.175 -0.291 1.00 1.60 O ATOM 325 CB CYS A 22 3.745 -0.077 0.809 1.00 0.91 C ATOM 326 SG CYS A 22 2.149 -0.760 0.262 1.00 0.80 S ATOM 0 H CYS A 22 3.730 -1.345 -1.135 1.00 0.73 H new ATOM 0 HA CYS A 22 3.992 1.382 -0.792 1.00 0.90 H new ATOM 0 HB2 CYS A 22 4.346 -0.848 1.292 1.00 0.91 H new ATOM 0 HB3 CYS A 22 3.592 0.714 1.543 1.00 0.91 H new ATOM 331 N GLY A 23 6.880 0.098 0.088 1.00 1.48 N ATOM 332 CA GLY A 23 8.308 0.449 0.231 1.00 1.81 C ATOM 333 C GLY A 23 8.958 1.222 -0.939 1.00 2.24 C ATOM 334 O GLY A 23 9.975 1.891 -0.737 1.00 2.81 O ATOM 0 H GLY A 23 6.702 -0.900 0.196 1.00 1.48 H new ATOM 0 HA2 GLY A 23 8.422 1.045 1.136 1.00 1.81 H new ATOM 0 HA3 GLY A 23 8.870 -0.472 0.383 1.00 1.81 H new ATOM 338 N THR A 24 8.362 1.218 -2.136 1.00 2.17 N ATOM 339 CA THR A 24 8.777 2.001 -3.325 1.00 2.59 C ATOM 340 C THR A 24 7.722 3.028 -3.776 1.00 2.02 C ATOM 341 O THR A 24 7.904 3.701 -4.790 1.00 2.05 O ATOM 342 CB THR A 24 9.133 1.067 -4.500 1.00 3.38 C ATOM 343 OG1 THR A 24 8.105 0.130 -4.734 1.00 4.35 O ATOM 344 CG2 THR A 24 10.413 0.278 -4.229 1.00 4.37 C ATOM 0 H THR A 24 7.538 0.645 -2.320 1.00 2.17 H new ATOM 0 HA THR A 24 9.660 2.562 -3.021 1.00 2.59 H new ATOM 0 HB THR A 24 9.270 1.713 -5.368 1.00 3.38 H new ATOM 0 HG1 THR A 24 8.499 -0.746 -4.928 1.00 4.35 H new ATOM 0 HG21 THR A 24 10.629 -0.368 -5.080 1.00 4.37 H new ATOM 0 HG22 THR A 24 11.242 0.970 -4.078 1.00 4.37 H new ATOM 0 HG23 THR A 24 10.282 -0.332 -3.335 1.00 4.37 H new ATOM 352 N CYS A 25 6.618 3.169 -3.035 1.00 1.91 N ATOM 353 CA CYS A 25 5.446 3.953 -3.431 1.00 1.64 C ATOM 354 C CYS A 25 5.678 5.469 -3.417 1.00 2.03 C ATOM 355 O CYS A 25 6.522 6.001 -2.690 1.00 2.80 O ATOM 356 CB CYS A 25 4.269 3.555 -2.531 1.00 1.44 C ATOM 357 SG CYS A 25 2.757 4.510 -2.785 1.00 1.02 S ATOM 0 H CYS A 25 6.513 2.730 -2.120 1.00 1.91 H new ATOM 0 HA CYS A 25 5.224 3.720 -4.472 1.00 1.64 H new ATOM 0 HB2 CYS A 25 4.047 2.501 -2.694 1.00 1.44 H new ATOM 0 HB3 CYS A 25 4.576 3.659 -1.490 1.00 1.44 H new ATOM 362 N ARG A 26 4.847 6.175 -4.189 1.00 1.84 N ATOM 363 CA ARG A 26 4.745 7.644 -4.239 1.00 2.16 C ATOM 364 C ARG A 26 4.002 8.250 -3.036 1.00 1.84 C ATOM 365 O ARG A 26 3.956 9.479 -2.931 1.00 1.95 O ATOM 366 CB ARG A 26 4.074 8.036 -5.573 1.00 2.62 C ATOM 367 CG ARG A 26 5.009 7.786 -6.766 1.00 4.61 C ATOM 368 CD ARG A 26 4.302 7.962 -8.114 1.00 5.14 C ATOM 369 NE ARG A 26 5.258 7.855 -9.232 1.00 7.03 N ATOM 370 CZ ARG A 26 4.979 8.008 -10.513 1.00 8.21 C ATOM 371 NH1 ARG A 26 3.769 8.153 -10.962 1.00 8.11 N ATOM 372 NH2 ARG A 26 5.907 8.024 -11.419 1.00 9.89 N ATOM 0 H ARG A 26 4.195 5.720 -4.828 1.00 1.84 H new ATOM 0 HA ARG A 26 5.752 8.058 -4.182 1.00 2.16 H new ATOM 0 HB2 ARG A 26 3.156 7.463 -5.702 1.00 2.62 H new ATOM 0 HB3 ARG A 26 3.792 9.088 -5.544 1.00 2.62 H new ATOM 0 HG2 ARG A 26 5.854 8.472 -6.711 1.00 4.61 H new ATOM 0 HG3 ARG A 26 5.413 6.776 -6.701 1.00 4.61 H new ATOM 0 HD2 ARG A 26 3.525 7.205 -8.222 1.00 5.14 H new ATOM 0 HD3 ARG A 26 3.808 8.933 -8.145 1.00 5.14 H new ATOM 0 HE ARG A 26 6.226 7.643 -8.993 1.00 7.03 H new ATOM 0 HH11 ARG A 26 2.981 8.152 -10.314 1.00 8.11 H new ATOM 0 HH12 ARG A 26 3.607 8.268 -11.962 1.00 8.11 H new ATOM 0 HH21 ARG A 26 6.885 7.916 -11.149 1.00 9.89 H new ATOM 0 HH22 ARG A 26 5.659 8.144 -12.401 1.00 9.89 H new ATOM 386 N GLN A 27 3.394 7.423 -2.175 1.00 1.62 N ATOM 387 CA GLN A 27 2.459 7.864 -1.133 1.00 1.60 C ATOM 388 C GLN A 27 2.525 7.071 0.198 1.00 1.35 C ATOM 389 O GLN A 27 1.650 7.229 1.046 1.00 1.60 O ATOM 390 CB GLN A 27 1.053 7.875 -1.770 1.00 2.19 C ATOM 391 CG GLN A 27 -0.069 8.549 -0.966 1.00 2.69 C ATOM 392 CD GLN A 27 0.350 9.871 -0.332 1.00 3.44 C ATOM 393 OE1 GLN A 27 0.352 10.922 -0.961 1.00 3.46 O ATOM 394 NE2 GLN A 27 0.762 9.870 0.914 1.00 5.08 N ATOM 0 H GLN A 27 3.541 6.414 -2.184 1.00 1.62 H new ATOM 0 HA GLN A 27 2.746 8.863 -0.805 1.00 1.60 H new ATOM 0 HB2 GLN A 27 1.123 8.372 -2.737 1.00 2.19 H new ATOM 0 HB3 GLN A 27 0.760 6.843 -1.962 1.00 2.19 H new ATOM 0 HG2 GLN A 27 -0.922 8.723 -1.622 1.00 2.69 H new ATOM 0 HG3 GLN A 27 -0.404 7.869 -0.183 1.00 2.69 H new ATOM 0 HE21 GLN A 27 0.766 9.002 1.449 1.00 5.08 H new ATOM 0 HE22 GLN A 27 1.079 10.737 1.347 1.00 5.08 H new ATOM 403 N PHE A 28 3.551 6.250 0.441 1.00 1.33 N ATOM 404 CA PHE A 28 3.669 5.488 1.700 1.00 1.10 C ATOM 405 C PHE A 28 3.924 6.363 2.945 1.00 1.09 C ATOM 406 O PHE A 28 3.534 5.978 4.048 1.00 1.99 O ATOM 407 CB PHE A 28 4.770 4.432 1.530 1.00 1.17 C ATOM 408 CG PHE A 28 5.065 3.568 2.747 1.00 1.04 C ATOM 409 CD1 PHE A 28 4.032 2.854 3.386 1.00 1.59 C ATOM 410 CD2 PHE A 28 6.384 3.458 3.234 1.00 1.83 C ATOM 411 CE1 PHE A 28 4.310 2.054 4.509 1.00 1.54 C ATOM 412 CE2 PHE A 28 6.664 2.650 4.351 1.00 1.89 C ATOM 413 CZ PHE A 28 5.626 1.951 4.990 1.00 1.07 C ATOM 0 H PHE A 28 4.316 6.092 -0.215 1.00 1.33 H new ATOM 0 HA PHE A 28 2.706 5.014 1.888 1.00 1.10 H new ATOM 0 HB2 PHE A 28 4.492 3.777 0.704 1.00 1.17 H new ATOM 0 HB3 PHE A 28 5.690 4.940 1.239 1.00 1.17 H new ATOM 0 HD1 PHE A 28 3.021 2.921 3.011 1.00 1.59 H new ATOM 0 HD2 PHE A 28 7.183 3.997 2.747 1.00 1.83 H new ATOM 0 HE1 PHE A 28 3.512 1.519 5.002 1.00 1.54 H new ATOM 0 HE2 PHE A 28 7.677 2.567 4.717 1.00 1.89 H new ATOM 0 HZ PHE A 28 5.840 1.335 5.851 1.00 1.07 H new ATOM 423 N ARG A 29 4.580 7.520 2.762 1.00 1.33 N ATOM 424 CA ARG A 29 4.997 8.514 3.770 1.00 1.50 C ATOM 425 C ARG A 29 5.319 7.904 5.152 1.00 1.34 C ATOM 426 O ARG A 29 4.463 7.912 6.047 1.00 1.60 O ATOM 427 CB ARG A 29 3.978 9.667 3.821 1.00 1.97 C ATOM 428 CG ARG A 29 4.432 10.868 4.672 1.00 2.19 C ATOM 429 CD ARG A 29 5.806 11.416 4.254 1.00 3.11 C ATOM 430 NE ARG A 29 6.187 12.581 5.065 1.00 3.86 N ATOM 431 CZ ARG A 29 7.399 13.070 5.232 1.00 4.99 C ATOM 432 NH1 ARG A 29 8.454 12.564 4.671 1.00 5.54 N ATOM 433 NH2 ARG A 29 7.604 14.103 5.987 1.00 5.94 N ATOM 0 H ARG A 29 4.857 7.811 1.825 1.00 1.33 H new ATOM 0 HA ARG A 29 5.953 8.929 3.452 1.00 1.50 H new ATOM 0 HB2 ARG A 29 3.781 10.009 2.805 1.00 1.97 H new ATOM 0 HB3 ARG A 29 3.036 9.289 4.219 1.00 1.97 H new ATOM 0 HG2 ARG A 29 3.691 11.663 4.593 1.00 2.19 H new ATOM 0 HG3 ARG A 29 4.469 10.570 5.720 1.00 2.19 H new ATOM 0 HD2 ARG A 29 6.559 10.635 4.360 1.00 3.11 H new ATOM 0 HD3 ARG A 29 5.783 11.696 3.201 1.00 3.11 H new ATOM 0 HE ARG A 29 5.431 13.063 5.551 1.00 3.86 H new ATOM 0 HH11 ARG A 29 8.368 11.747 4.066 1.00 5.54 H new ATOM 0 HH12 ARG A 29 9.369 12.983 4.835 1.00 5.54 H new ATOM 0 HH21 ARG A 29 6.821 14.550 6.463 1.00 5.94 H new ATOM 0 HH22 ARG A 29 8.549 14.469 6.105 1.00 5.94 H new ATOM 447 N PRO A 30 6.534 7.352 5.341 1.00 1.16 N ATOM 448 CA PRO A 30 6.859 6.529 6.503 1.00 1.07 C ATOM 449 C PRO A 30 6.658 7.240 7.863 1.00 1.27 C ATOM 450 O PRO A 30 6.622 8.475 7.931 1.00 1.45 O ATOM 451 CB PRO A 30 8.298 6.034 6.288 1.00 1.08 C ATOM 452 CG PRO A 30 8.881 7.005 5.267 1.00 1.25 C ATOM 453 CD PRO A 30 7.667 7.389 4.427 1.00 1.24 C ATOM 0 HA PRO A 30 6.163 5.693 6.571 1.00 1.07 H new ATOM 0 HB2 PRO A 30 8.866 6.046 7.218 1.00 1.08 H new ATOM 0 HB3 PRO A 30 8.315 5.009 5.917 1.00 1.08 H new ATOM 0 HG2 PRO A 30 9.331 7.874 5.747 1.00 1.25 H new ATOM 0 HG3 PRO A 30 9.658 6.537 4.663 1.00 1.25 H new ATOM 0 HD2 PRO A 30 7.788 8.381 3.992 1.00 1.24 H new ATOM 0 HD3 PRO A 30 7.527 6.694 3.599 1.00 1.24 H new ATOM 461 N PRO A 31 6.491 6.466 8.955 1.00 1.32 N ATOM 462 CA PRO A 31 6.506 5.001 8.999 1.00 1.27 C ATOM 463 C PRO A 31 5.278 4.280 8.402 1.00 1.34 C ATOM 464 O PRO A 31 5.404 3.081 8.128 1.00 1.29 O ATOM 465 CB PRO A 31 6.674 4.654 10.483 1.00 1.48 C ATOM 466 CG PRO A 31 6.029 5.835 11.200 1.00 1.69 C ATOM 467 CD PRO A 31 6.420 7.004 10.306 1.00 1.55 C ATOM 0 HA PRO A 31 7.314 4.646 8.359 1.00 1.27 H new ATOM 0 HB2 PRO A 31 6.181 3.715 10.734 1.00 1.48 H new ATOM 0 HB3 PRO A 31 7.724 4.545 10.753 1.00 1.48 H new ATOM 0 HG2 PRO A 31 4.947 5.724 11.276 1.00 1.69 H new ATOM 0 HG3 PRO A 31 6.409 5.953 12.215 1.00 1.69 H new ATOM 0 HD2 PRO A 31 5.685 7.807 10.369 1.00 1.55 H new ATOM 0 HD3 PRO A 31 7.378 7.425 10.610 1.00 1.55 H new ATOM 475 N SER A 32 4.125 4.940 8.191 1.00 1.59 N ATOM 476 CA SER A 32 2.898 4.271 7.687 1.00 1.89 C ATOM 477 C SER A 32 1.775 5.171 7.110 1.00 2.12 C ATOM 478 O SER A 32 0.622 4.730 7.031 1.00 2.44 O ATOM 479 CB SER A 32 2.312 3.381 8.799 1.00 2.07 C ATOM 480 OG SER A 32 1.941 4.147 9.931 1.00 2.49 O ATOM 0 H SER A 32 4.011 5.939 8.360 1.00 1.59 H new ATOM 0 HA SER A 32 3.247 3.704 6.824 1.00 1.89 H new ATOM 0 HB2 SER A 32 1.442 2.846 8.419 1.00 2.07 H new ATOM 0 HB3 SER A 32 3.046 2.630 9.091 1.00 2.07 H new ATOM 0 HG SER A 32 1.571 3.556 10.619 1.00 2.49 H new ATOM 486 N SER A 33 2.027 6.421 6.702 1.00 2.11 N ATOM 487 CA SER A 33 0.959 7.353 6.275 1.00 2.35 C ATOM 488 C SER A 33 0.618 7.267 4.781 1.00 2.15 C ATOM 489 O SER A 33 0.635 8.253 4.036 1.00 2.82 O ATOM 490 CB SER A 33 1.215 8.797 6.686 1.00 2.66 C ATOM 491 OG SER A 33 1.292 8.965 8.093 1.00 3.00 O ATOM 0 H SER A 33 2.965 6.818 6.656 1.00 2.11 H new ATOM 0 HA SER A 33 0.081 7.008 6.821 1.00 2.35 H new ATOM 0 HB2 SER A 33 2.145 9.139 6.233 1.00 2.66 H new ATOM 0 HB3 SER A 33 0.418 9.428 6.293 1.00 2.66 H new ATOM 0 HG SER A 33 1.459 9.908 8.301 1.00 3.00 H new ATOM 497 N CYS A 34 0.183 6.074 4.396 1.00 1.47 N ATOM 498 CA CYS A 34 -0.610 5.849 3.188 1.00 0.94 C ATOM 499 C CYS A 34 -2.021 6.417 3.369 1.00 0.71 C ATOM 500 O CYS A 34 -2.573 6.419 4.475 1.00 0.86 O ATOM 501 CB CYS A 34 -0.628 4.357 2.837 1.00 0.82 C ATOM 502 SG CYS A 34 -1.691 3.957 1.421 1.00 0.57 S ATOM 0 H CYS A 34 0.373 5.220 4.921 1.00 1.47 H new ATOM 0 HA CYS A 34 -0.152 6.375 2.350 1.00 0.94 H new ATOM 0 HB2 CYS A 34 0.389 4.031 2.621 1.00 0.82 H new ATOM 0 HB3 CYS A 34 -0.966 3.792 3.706 1.00 0.82 H new ATOM 507 N ILE A 35 -2.600 6.890 2.267 1.00 0.95 N ATOM 508 CA ILE A 35 -3.980 7.391 2.187 1.00 1.30 C ATOM 509 C ILE A 35 -4.825 6.622 1.159 1.00 1.31 C ATOM 510 O ILE A 35 -5.934 7.048 0.833 1.00 1.69 O ATOM 511 CB ILE A 35 -4.028 8.933 2.026 1.00 1.74 C ATOM 512 CG1 ILE A 35 -3.149 9.520 0.901 1.00 2.01 C ATOM 513 CG2 ILE A 35 -3.624 9.602 3.351 1.00 2.52 C ATOM 514 CD1 ILE A 35 -3.466 8.985 -0.498 1.00 3.62 C ATOM 0 H ILE A 35 -2.110 6.939 1.374 1.00 0.95 H new ATOM 0 HA ILE A 35 -4.457 7.187 3.145 1.00 1.30 H new ATOM 0 HB ILE A 35 -5.059 9.147 1.744 1.00 1.74 H new ATOM 0 HG12 ILE A 35 -3.264 10.604 0.896 1.00 2.01 H new ATOM 0 HG13 ILE A 35 -2.104 9.311 1.128 1.00 2.01 H new ATOM 0 HG21 ILE A 35 -3.658 10.685 3.237 1.00 2.52 H new ATOM 0 HG22 ILE A 35 -4.315 9.298 4.137 1.00 2.52 H new ATOM 0 HG23 ILE A 35 -2.612 9.297 3.619 1.00 2.52 H new ATOM 0 HD11 ILE A 35 -2.801 9.451 -1.225 1.00 3.62 H new ATOM 0 HD12 ILE A 35 -3.323 7.905 -0.516 1.00 3.62 H new ATOM 0 HD13 ILE A 35 -4.500 9.218 -0.751 1.00 3.62 H new ATOM 526 N THR A 36 -4.339 5.474 0.671 1.00 1.13 N ATOM 527 CA THR A 36 -5.126 4.581 -0.194 1.00 1.44 C ATOM 528 C THR A 36 -5.883 3.520 0.605 1.00 1.32 C ATOM 529 O THR A 36 -7.010 3.198 0.232 1.00 1.68 O ATOM 530 CB THR A 36 -4.265 3.897 -1.267 1.00 1.68 C ATOM 531 OG1 THR A 36 -3.452 4.833 -1.944 1.00 1.81 O ATOM 532 CG2 THR A 36 -5.156 3.214 -2.310 1.00 2.16 C ATOM 0 H THR A 36 -3.395 5.138 0.862 1.00 1.13 H new ATOM 0 HA THR A 36 -5.851 5.224 -0.692 1.00 1.44 H new ATOM 0 HB THR A 36 -3.639 3.165 -0.757 1.00 1.68 H new ATOM 0 HG1 THR A 36 -2.606 4.408 -2.198 1.00 1.81 H new ATOM 0 HG21 THR A 36 -4.532 2.734 -3.064 1.00 2.16 H new ATOM 0 HG22 THR A 36 -5.778 2.463 -1.822 1.00 2.16 H new ATOM 0 HG23 THR A 36 -5.793 3.958 -2.787 1.00 2.16 H new ATOM 540 N VAL A 37 -5.310 2.984 1.692 1.00 0.93 N ATOM 541 CA VAL A 37 -5.860 1.792 2.379 1.00 0.86 C ATOM 542 C VAL A 37 -5.999 1.942 3.903 1.00 0.79 C ATOM 543 O VAL A 37 -5.394 2.816 4.527 1.00 0.79 O ATOM 544 CB VAL A 37 -5.049 0.546 1.955 1.00 0.92 C ATOM 545 CG1 VAL A 37 -3.651 0.492 2.579 1.00 1.95 C ATOM 546 CG2 VAL A 37 -5.777 -0.769 2.248 1.00 2.46 C ATOM 0 H VAL A 37 -4.462 3.354 2.121 1.00 0.93 H new ATOM 0 HA VAL A 37 -6.893 1.669 2.054 1.00 0.86 H new ATOM 0 HB VAL A 37 -4.941 0.655 0.876 1.00 0.92 H new ATOM 0 HG11 VAL A 37 -3.136 -0.407 2.240 1.00 1.95 H new ATOM 0 HG12 VAL A 37 -3.083 1.372 2.276 1.00 1.95 H new ATOM 0 HG13 VAL A 37 -3.738 0.473 3.665 1.00 1.95 H new ATOM 0 HG21 VAL A 37 -5.158 -1.607 1.928 1.00 2.46 H new ATOM 0 HG22 VAL A 37 -5.970 -0.848 3.318 1.00 2.46 H new ATOM 0 HG23 VAL A 37 -6.723 -0.790 1.707 1.00 2.46 H new ATOM 556 N GLU A 38 -6.837 1.095 4.506 1.00 0.83 N ATOM 557 CA GLU A 38 -6.993 0.912 5.956 1.00 0.90 C ATOM 558 C GLU A 38 -5.685 0.653 6.713 1.00 0.86 C ATOM 559 O GLU A 38 -4.775 -0.044 6.266 1.00 0.87 O ATOM 560 CB GLU A 38 -7.944 -0.258 6.239 1.00 1.06 C ATOM 561 CG GLU A 38 -9.408 0.170 6.330 1.00 2.05 C ATOM 562 CD GLU A 38 -9.752 0.643 7.743 1.00 2.90 C ATOM 563 OE1 GLU A 38 -9.104 1.594 8.246 1.00 3.67 O ATOM 564 OE2 GLU A 38 -10.656 0.040 8.374 1.00 3.67 O ATOM 0 H GLU A 38 -7.457 0.487 3.972 1.00 0.83 H new ATOM 0 HA GLU A 38 -7.391 1.860 6.318 1.00 0.90 H new ATOM 0 HB2 GLU A 38 -7.838 -1.004 5.451 1.00 1.06 H new ATOM 0 HB3 GLU A 38 -7.653 -0.738 7.173 1.00 1.06 H new ATOM 0 HG2 GLU A 38 -9.602 0.971 5.617 1.00 2.05 H new ATOM 0 HG3 GLU A 38 -10.053 -0.665 6.055 1.00 2.05 H new ATOM 571 N SER A 39 -5.668 1.181 7.931 1.00 1.05 N ATOM 572 CA SER A 39 -4.483 1.376 8.782 1.00 1.21 C ATOM 573 C SER A 39 -4.313 0.294 9.866 1.00 1.45 C ATOM 574 O SER A 39 -5.295 -0.376 10.209 1.00 1.97 O ATOM 575 CB SER A 39 -4.524 2.790 9.391 1.00 2.04 C ATOM 576 OG SER A 39 -5.732 3.056 10.083 1.00 3.28 O ATOM 0 H SER A 39 -6.523 1.505 8.383 1.00 1.05 H new ATOM 0 HA SER A 39 -3.603 1.274 8.147 1.00 1.21 H new ATOM 0 HB2 SER A 39 -3.685 2.910 10.076 1.00 2.04 H new ATOM 0 HB3 SER A 39 -4.396 3.526 8.597 1.00 2.04 H new ATOM 0 HG SER A 39 -5.705 3.964 10.451 1.00 3.28 H new ATOM 582 N PRO A 40 -3.102 0.094 10.431 1.00 1.40 N ATOM 583 CA PRO A 40 -1.827 0.715 10.057 1.00 1.25 C ATOM 584 C PRO A 40 -1.171 0.042 8.841 1.00 0.99 C ATOM 585 O PRO A 40 -1.208 -1.182 8.699 1.00 1.15 O ATOM 586 CB PRO A 40 -0.953 0.601 11.308 1.00 1.56 C ATOM 587 CG PRO A 40 -1.415 -0.714 11.931 1.00 1.76 C ATOM 588 CD PRO A 40 -2.908 -0.754 11.601 1.00 1.82 C ATOM 0 HA PRO A 40 -1.969 1.750 9.746 1.00 1.25 H new ATOM 0 HB2 PRO A 40 0.108 0.579 11.059 1.00 1.56 H new ATOM 0 HB3 PRO A 40 -1.104 1.443 11.984 1.00 1.56 H new ATOM 0 HG2 PRO A 40 -0.886 -1.568 11.507 1.00 1.76 H new ATOM 0 HG3 PRO A 40 -1.240 -0.733 13.007 1.00 1.76 H new ATOM 0 HD2 PRO A 40 -3.232 -1.775 11.397 1.00 1.82 H new ATOM 0 HD3 PRO A 40 -3.500 -0.394 12.442 1.00 1.82 H new ATOM 596 N ILE A 41 -0.560 0.836 7.957 1.00 1.27 N ATOM 597 CA ILE A 41 -0.091 0.379 6.636 1.00 1.41 C ATOM 598 C ILE A 41 1.377 -0.079 6.685 1.00 1.39 C ATOM 599 O ILE A 41 2.238 0.611 7.235 1.00 1.46 O ATOM 600 CB ILE A 41 -0.362 1.448 5.547 1.00 1.63 C ATOM 601 CG1 ILE A 41 -1.858 1.851 5.496 1.00 3.10 C ATOM 602 CG2 ILE A 41 0.036 0.899 4.166 1.00 1.56 C ATOM 603 CD1 ILE A 41 -2.219 3.082 6.336 1.00 4.91 C ATOM 0 H ILE A 41 -0.373 1.823 8.135 1.00 1.27 H new ATOM 0 HA ILE A 41 -0.669 -0.501 6.354 1.00 1.41 H new ATOM 0 HB ILE A 41 0.231 2.326 5.801 1.00 1.63 H new ATOM 0 HG12 ILE A 41 -2.134 2.042 4.459 1.00 3.10 H new ATOM 0 HG13 ILE A 41 -2.459 1.007 5.835 1.00 3.10 H new ATOM 0 HG21 ILE A 41 -0.157 1.655 3.405 1.00 1.56 H new ATOM 0 HG22 ILE A 41 1.096 0.647 4.167 1.00 1.56 H new ATOM 0 HG23 ILE A 41 -0.549 0.006 3.947 1.00 1.56 H new ATOM 0 HD11 ILE A 41 -3.285 3.289 6.239 1.00 4.91 H new ATOM 0 HD12 ILE A 41 -1.980 2.891 7.382 1.00 4.91 H new ATOM 0 HD13 ILE A 41 -1.649 3.942 5.984 1.00 4.91 H new ATOM 615 N SER A 42 1.665 -1.248 6.108 1.00 1.37 N ATOM 616 CA SER A 42 2.985 -1.903 6.126 1.00 1.36 C ATOM 617 C SER A 42 3.878 -1.533 4.931 1.00 1.08 C ATOM 618 O SER A 42 3.409 -1.026 3.916 1.00 1.24 O ATOM 619 CB SER A 42 2.790 -3.423 6.175 1.00 1.65 C ATOM 620 OG SER A 42 2.203 -3.800 7.403 1.00 2.86 O ATOM 0 H SER A 42 0.966 -1.787 5.597 1.00 1.37 H new ATOM 0 HA SER A 42 3.503 -1.544 7.015 1.00 1.36 H new ATOM 0 HB2 SER A 42 2.157 -3.743 5.347 1.00 1.65 H new ATOM 0 HB3 SER A 42 3.750 -3.924 6.053 1.00 1.65 H new ATOM 0 HG SER A 42 2.082 -4.772 7.423 1.00 2.86 H new ATOM 626 N GLU A 43 5.175 -1.849 5.002 1.00 0.95 N ATOM 627 CA GLU A 43 6.129 -1.667 3.889 1.00 0.97 C ATOM 628 C GLU A 43 5.906 -2.616 2.692 1.00 1.03 C ATOM 629 O GLU A 43 6.438 -2.386 1.606 1.00 1.17 O ATOM 630 CB GLU A 43 7.558 -1.772 4.444 1.00 1.38 C ATOM 631 CG GLU A 43 7.892 -3.123 5.102 1.00 1.72 C ATOM 632 CD GLU A 43 8.439 -4.181 4.136 1.00 2.78 C ATOM 633 OE1 GLU A 43 7.932 -5.326 4.172 1.00 4.33 O ATOM 634 OE2 GLU A 43 9.407 -3.912 3.382 1.00 2.97 O ATOM 0 H GLU A 43 5.602 -2.243 5.840 1.00 0.95 H new ATOM 0 HA GLU A 43 5.957 -0.675 3.472 1.00 0.97 H new ATOM 0 HB2 GLU A 43 8.263 -1.594 3.632 1.00 1.38 H new ATOM 0 HB3 GLU A 43 7.708 -0.979 5.176 1.00 1.38 H new ATOM 0 HG2 GLU A 43 8.624 -2.957 5.892 1.00 1.72 H new ATOM 0 HG3 GLU A 43 6.993 -3.514 5.578 1.00 1.72 H new ATOM 641 N ASN A 44 5.082 -3.652 2.863 1.00 1.21 N ATOM 642 CA ASN A 44 4.559 -4.514 1.798 1.00 1.54 C ATOM 643 C ASN A 44 3.018 -4.566 1.827 1.00 2.11 C ATOM 644 O ASN A 44 2.425 -4.549 2.908 1.00 3.89 O ATOM 645 CB ASN A 44 5.201 -5.907 1.908 1.00 1.46 C ATOM 646 CG ASN A 44 4.722 -6.717 3.074 1.00 2.19 C ATOM 647 OD1 ASN A 44 3.742 -7.452 3.021 1.00 3.23 O ATOM 648 ND2 ASN A 44 5.420 -6.614 4.163 1.00 2.64 N ATOM 0 H ASN A 44 4.746 -3.926 3.786 1.00 1.21 H new ATOM 0 HA ASN A 44 4.827 -4.096 0.828 1.00 1.54 H new ATOM 0 HB2 ASN A 44 5.001 -6.460 0.990 1.00 1.46 H new ATOM 0 HB3 ASN A 44 6.282 -5.791 1.981 1.00 1.46 H new ATOM 0 HD21 ASN A 44 5.156 -7.149 4.990 1.00 2.64 H new ATOM 0 HD22 ASN A 44 6.233 -5.998 4.192 1.00 2.64 H new ATOM 655 N GLY A 45 2.391 -4.676 0.653 1.00 1.24 N ATOM 656 CA GLY A 45 0.936 -4.765 0.485 1.00 1.50 C ATOM 657 C GLY A 45 0.427 -4.292 -0.883 1.00 1.53 C ATOM 658 O GLY A 45 -0.375 -4.997 -1.492 1.00 2.32 O ATOM 0 H GLY A 45 2.895 -4.707 -0.233 1.00 1.24 H new ATOM 0 HA2 GLY A 45 0.627 -5.799 0.636 1.00 1.50 H new ATOM 0 HA3 GLY A 45 0.455 -4.172 1.263 1.00 1.50 H new ATOM 662 N TRP A 46 0.945 -3.166 -1.402 1.00 1.09 N ATOM 663 CA TRP A 46 0.516 -2.514 -2.661 1.00 0.91 C ATOM 664 C TRP A 46 -0.975 -2.101 -2.679 1.00 0.89 C ATOM 665 O TRP A 46 -1.785 -2.538 -1.858 1.00 1.41 O ATOM 666 CB TRP A 46 0.950 -3.361 -3.884 1.00 1.04 C ATOM 667 CG TRP A 46 0.646 -2.812 -5.254 1.00 1.03 C ATOM 668 CD1 TRP A 46 1.464 -2.047 -6.017 1.00 1.16 C ATOM 669 CD2 TRP A 46 -0.584 -2.959 -6.035 1.00 1.15 C ATOM 670 NE1 TRP A 46 0.828 -1.708 -7.199 1.00 1.20 N ATOM 671 CE2 TRP A 46 -0.455 -2.211 -7.243 1.00 1.16 C ATOM 672 CE3 TRP A 46 -1.825 -3.596 -5.808 1.00 1.47 C ATOM 673 CZ2 TRP A 46 -1.503 -2.089 -8.169 1.00 1.34 C ATOM 674 CZ3 TRP A 46 -2.887 -3.471 -6.727 1.00 1.78 C ATOM 675 CH2 TRP A 46 -2.727 -2.724 -7.906 1.00 1.66 C ATOM 0 H TRP A 46 1.703 -2.662 -0.942 1.00 1.09 H new ATOM 0 HA TRP A 46 1.038 -1.560 -2.726 1.00 0.91 H new ATOM 0 HB2 TRP A 46 2.026 -3.521 -3.817 1.00 1.04 H new ATOM 0 HB3 TRP A 46 0.476 -4.339 -3.801 1.00 1.04 H new ATOM 0 HD1 TRP A 46 2.465 -1.746 -5.743 1.00 1.16 H new ATOM 0 HE1 TRP A 46 1.255 -1.156 -7.943 1.00 1.20 H new ATOM 0 HE3 TRP A 46 -1.962 -4.189 -4.916 1.00 1.47 H new ATOM 0 HZ2 TRP A 46 -1.369 -1.513 -9.073 1.00 1.34 H new ATOM 0 HZ3 TRP A 46 -3.831 -3.954 -6.523 1.00 1.78 H new ATOM 0 HH2 TRP A 46 -3.543 -2.639 -8.608 1.00 1.66 H new ATOM 686 N CYS A 47 -1.347 -1.211 -3.603 1.00 0.67 N ATOM 687 CA CYS A 47 -2.733 -0.805 -3.844 1.00 0.73 C ATOM 688 C CYS A 47 -2.940 -0.210 -5.244 1.00 0.94 C ATOM 689 O CYS A 47 -1.985 0.150 -5.939 1.00 1.23 O ATOM 690 CB CYS A 47 -3.106 0.249 -2.798 1.00 0.79 C ATOM 691 SG CYS A 47 -2.245 1.771 -3.219 1.00 0.84 S ATOM 0 H CYS A 47 -0.679 -0.744 -4.216 1.00 0.67 H new ATOM 0 HA CYS A 47 -3.363 -1.691 -3.773 1.00 0.73 H new ATOM 0 HB2 CYS A 47 -4.184 0.411 -2.786 1.00 0.79 H new ATOM 0 HB3 CYS A 47 -2.823 -0.086 -1.800 1.00 0.79 H new ATOM 696 N ARG A 48 -4.208 0.026 -5.593 1.00 1.29 N ATOM 697 CA ARG A 48 -4.659 0.765 -6.790 1.00 1.77 C ATOM 698 C ARG A 48 -4.362 2.285 -6.760 1.00 1.99 C ATOM 699 O ARG A 48 -4.702 2.975 -7.720 1.00 2.38 O ATOM 700 CB ARG A 48 -6.172 0.509 -6.969 1.00 2.31 C ATOM 701 CG ARG A 48 -6.547 -0.964 -7.206 1.00 2.52 C ATOM 702 CD ARG A 48 -8.072 -1.147 -7.184 1.00 3.44 C ATOM 703 NE ARG A 48 -8.442 -2.529 -7.533 1.00 3.66 N ATOM 704 CZ ARG A 48 -9.244 -3.362 -6.901 1.00 4.49 C ATOM 705 NH1 ARG A 48 -9.905 -3.072 -5.822 1.00 5.29 N ATOM 706 NH2 ARG A 48 -9.384 -4.563 -7.357 1.00 5.07 N ATOM 0 H ARG A 48 -4.989 -0.306 -5.027 1.00 1.29 H new ATOM 0 HA ARG A 48 -4.086 0.390 -7.638 1.00 1.77 H new ATOM 0 HB2 ARG A 48 -6.695 0.866 -6.082 1.00 2.31 H new ATOM 0 HB3 ARG A 48 -6.531 1.102 -7.810 1.00 2.31 H new ATOM 0 HG2 ARG A 48 -6.150 -1.296 -8.165 1.00 2.52 H new ATOM 0 HG3 ARG A 48 -6.090 -1.589 -6.439 1.00 2.52 H new ATOM 0 HD2 ARG A 48 -8.457 -0.902 -6.194 1.00 3.44 H new ATOM 0 HD3 ARG A 48 -8.535 -0.454 -7.886 1.00 3.44 H new ATOM 0 HE ARG A 48 -8.017 -2.893 -8.386 1.00 3.66 H new ATOM 0 HH11 ARG A 48 -9.822 -2.144 -5.407 1.00 5.29 H new ATOM 0 HH12 ARG A 48 -10.508 -3.772 -5.389 1.00 5.29 H new ATOM 0 HH21 ARG A 48 -8.878 -4.853 -8.194 1.00 5.07 H new ATOM 0 HH22 ARG A 48 -10.001 -5.221 -6.880 1.00 5.07 H new ATOM 720 N LEU A 49 -3.753 2.811 -5.688 1.00 1.97 N ATOM 721 CA LEU A 49 -3.398 4.220 -5.406 1.00 2.43 C ATOM 722 C LEU A 49 -4.571 5.234 -5.341 1.00 3.48 C ATOM 723 O LEU A 49 -5.508 5.182 -6.141 1.00 4.09 O ATOM 724 CB LEU A 49 -2.252 4.658 -6.344 1.00 2.82 C ATOM 725 CG LEU A 49 -1.485 5.934 -5.947 1.00 4.37 C ATOM 726 CD1 LEU A 49 -0.892 5.890 -4.539 1.00 5.39 C ATOM 727 CD2 LEU A 49 -0.326 6.167 -6.915 1.00 5.74 C ATOM 0 H LEU A 49 -3.466 2.206 -4.918 1.00 1.97 H new ATOM 0 HA LEU A 49 -3.051 4.240 -4.373 1.00 2.43 H new ATOM 0 HB2 LEU A 49 -1.537 3.838 -6.414 1.00 2.82 H new ATOM 0 HB3 LEU A 49 -2.666 4.806 -7.342 1.00 2.82 H new ATOM 0 HG LEU A 49 -2.223 6.735 -5.981 1.00 4.37 H new ATOM 0 HD11 LEU A 49 -0.368 6.824 -4.335 1.00 5.39 H new ATOM 0 HD12 LEU A 49 -1.692 5.756 -3.811 1.00 5.39 H new ATOM 0 HD13 LEU A 49 -0.192 5.058 -4.465 1.00 5.39 H new ATOM 0 HD21 LEU A 49 0.212 7.071 -6.628 1.00 5.74 H new ATOM 0 HD22 LEU A 49 0.353 5.315 -6.882 1.00 5.74 H new ATOM 0 HD23 LEU A 49 -0.715 6.282 -7.927 1.00 5.74 H new ATOM 739 N TYR A 50 -4.497 6.193 -4.407 1.00 4.89 N ATOM 740 CA TYR A 50 -5.447 7.317 -4.240 1.00 6.63 C ATOM 741 C TYR A 50 -4.805 8.721 -4.387 1.00 6.73 C ATOM 742 O TYR A 50 -5.438 9.749 -4.127 1.00 7.76 O ATOM 743 CB TYR A 50 -6.188 7.134 -2.902 1.00 8.54 C ATOM 744 CG TYR A 50 -7.437 7.981 -2.729 1.00 10.28 C ATOM 745 CD1 TYR A 50 -8.560 7.728 -3.539 1.00 10.84 C ATOM 746 CD2 TYR A 50 -7.488 9.010 -1.767 1.00 11.77 C ATOM 747 CE1 TYR A 50 -9.724 8.506 -3.397 1.00 12.71 C ATOM 748 CE2 TYR A 50 -8.649 9.795 -1.626 1.00 13.52 C ATOM 749 CZ TYR A 50 -9.773 9.542 -2.439 1.00 13.95 C ATOM 750 OH TYR A 50 -10.889 10.309 -2.303 1.00 15.81 O ATOM 0 H TYR A 50 -3.746 6.213 -3.717 1.00 4.89 H new ATOM 0 HA TYR A 50 -6.162 7.283 -5.062 1.00 6.63 H new ATOM 0 HB2 TYR A 50 -6.464 6.085 -2.799 1.00 8.54 H new ATOM 0 HB3 TYR A 50 -5.498 7.363 -2.090 1.00 8.54 H new ATOM 0 HD1 TYR A 50 -8.528 6.935 -4.271 1.00 10.84 H new ATOM 0 HD2 TYR A 50 -6.633 9.197 -1.135 1.00 11.77 H new ATOM 0 HE1 TYR A 50 -10.582 8.310 -4.023 1.00 12.71 H new ATOM 0 HE2 TYR A 50 -8.678 10.590 -0.896 1.00 13.52 H new ATOM 0 HH TYR A 50 -10.746 10.972 -1.596 1.00 15.81 H new ATOM 760 N ALA A 51 -3.537 8.789 -4.805 1.00 5.86 N ATOM 761 CA ALA A 51 -2.759 10.027 -4.927 1.00 6.00 C ATOM 762 C ALA A 51 -3.072 10.842 -6.201 1.00 6.80 C ATOM 763 O ALA A 51 -3.480 10.297 -7.234 1.00 7.09 O ATOM 764 CB ALA A 51 -1.267 9.672 -4.851 1.00 4.63 C ATOM 0 H ALA A 51 -3.008 7.960 -5.076 1.00 5.86 H new ATOM 0 HA ALA A 51 -3.044 10.680 -4.102 1.00 6.00 H new ATOM 0 HB1 ALA A 51 -0.672 10.581 -4.940 1.00 4.63 H new ATOM 0 HB2 ALA A 51 -1.055 9.192 -3.896 1.00 4.63 H new ATOM 0 HB3 ALA A 51 -1.013 8.991 -5.663 1.00 4.63 H new ATOM 770 N GLY A 52 -2.773 12.144 -6.148 1.00 7.58 N ATOM 771 CA GLY A 52 -2.828 13.106 -7.250 1.00 8.58 C ATOM 772 C GLY A 52 -1.689 13.002 -8.269 1.00 7.74 C ATOM 773 O GLY A 52 -1.710 13.689 -9.293 1.00 8.11 O ATOM 0 H GLY A 52 -2.467 12.580 -5.278 1.00 7.58 H new ATOM 0 HA2 GLY A 52 -3.775 12.979 -7.774 1.00 8.58 H new ATOM 0 HA3 GLY A 52 -2.828 14.113 -6.832 1.00 8.58 H new ATOM 777 N LYS A 53 -0.705 12.130 -8.005 1.00 7.01 N ATOM 778 CA LYS A 53 0.338 11.710 -8.956 1.00 6.45 C ATOM 779 C LYS A 53 -0.288 10.769 -9.984 1.00 7.04 C ATOM 780 O LYS A 53 -0.480 9.585 -9.694 1.00 7.33 O ATOM 781 CB LYS A 53 1.524 11.033 -8.237 1.00 5.89 C ATOM 782 CG LYS A 53 2.522 11.997 -7.572 1.00 5.91 C ATOM 783 CD LYS A 53 1.879 12.875 -6.496 1.00 6.82 C ATOM 784 CE LYS A 53 2.937 13.575 -5.633 1.00 7.50 C ATOM 785 NZ LYS A 53 2.341 14.075 -4.376 1.00 9.07 N ATOM 0 H LYS A 53 -0.609 11.682 -7.094 1.00 7.01 H new ATOM 0 HA LYS A 53 0.738 12.591 -9.458 1.00 6.45 H new ATOM 0 HB2 LYS A 53 1.130 10.360 -7.475 1.00 5.89 H new ATOM 0 HB3 LYS A 53 2.062 10.418 -8.958 1.00 5.89 H new ATOM 0 HG2 LYS A 53 3.333 11.421 -7.126 1.00 5.91 H new ATOM 0 HG3 LYS A 53 2.966 12.635 -8.336 1.00 5.91 H new ATOM 0 HD2 LYS A 53 1.241 13.622 -6.968 1.00 6.82 H new ATOM 0 HD3 LYS A 53 1.238 12.263 -5.862 1.00 6.82 H new ATOM 0 HE2 LYS A 53 3.746 12.880 -5.406 1.00 7.50 H new ATOM 0 HE3 LYS A 53 3.375 14.404 -6.188 1.00 7.50 H new ATOM 0 HZ1 LYS A 53 3.074 14.545 -3.807 1.00 9.07 H new ATOM 0 HZ2 LYS A 53 1.585 14.754 -4.596 1.00 9.07 H new ATOM 0 HZ3 LYS A 53 1.944 13.278 -3.839 1.00 9.07 H new ATOM 799 N ALA A 54 -0.604 11.316 -11.155 1.00 7.76 N ATOM 800 CA ALA A 54 -1.224 10.653 -12.318 1.00 8.91 C ATOM 801 C ALA A 54 -2.438 9.763 -11.968 1.00 10.47 C ATOM 802 O ALA A 54 -2.362 8.515 -12.061 1.00 10.82 O ATOM 803 CB ALA A 54 -0.119 9.954 -13.129 1.00 8.24 C ATOM 0 H ALA A 54 -0.424 12.303 -11.337 1.00 7.76 H new ATOM 0 HA ALA A 54 -1.684 11.410 -12.953 1.00 8.91 H new ATOM 0 HB1 ALA A 54 -0.561 9.458 -13.993 1.00 8.24 H new ATOM 0 HB2 ALA A 54 0.608 10.693 -13.466 1.00 8.24 H new ATOM 0 HB3 ALA A 54 0.380 9.215 -12.502 1.00 8.24 H new TER 809 ALA A 54 HETATM 810 FE1 SF4 A 101 -0.308 2.802 0.127 1.00 0.73 FE HETATM 811 FE2 SF4 A 101 1.351 3.142 -1.715 1.00 0.84 FE HETATM 812 FE3 SF4 A 101 1.108 0.996 -0.473 1.00 0.72 FE HETATM 813 FE4 SF4 A 101 -0.421 1.645 -2.031 1.00 0.82 FE HETATM 814 S1 SF4 A 101 1.596 1.112 -2.679 1.00 0.87 S HETATM 815 S2 SF4 A 101 -0.969 0.658 -0.104 1.00 0.73 S HETATM 816 S3 SF4 A 101 -0.686 3.838 -1.860 1.00 0.82 S HETATM 817 S4 SF4 A 101 1.869 2.859 0.491 1.00 0.82 S