USER MOD reduce.3.24.130724 H: found=0, std=0, add=360, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 354 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 5 THR OG1 : rot 180:sc= 0.465 USER MOD Single : A 6 ASN : amide:sc= 0.297 K(o=0.3,f=-8.4!) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ -132:sc= 0.956 (180deg=-1.9!) USER MOD Single : A 15 LYS NZ :NH3+ 158:sc= 1.02 (180deg=-0.412) USER MOD Single : A 16 TYR OH : rot 180:sc= -0.214 USER MOD Single : A 18 SER OG : rot 115:sc= 1.25 USER MOD Single : A 22 THR OG1 : rot 128:sc= 1.22 USER MOD Single : A 29 SER OG : rot 107:sc= 0.367 USER MOD Single : A 33 ASN : amide:sc= -2.99! C(o=-3!,f=-7!) USER MOD Single : A 35 LYS NZ :NH3+ -127:sc= -1.1 (180deg=-2.1) USER MOD Single : A 40 ASN : amide:sc= -0.173 K(o=-0.17,f=-3.4!) USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 14 N ARG A 2 5.767 10.105 6.631 1.00 0.00 N ATOM 15 CA ARG A 2 5.193 9.181 5.666 1.00 0.00 C ATOM 16 C ARG A 2 4.986 7.818 6.315 1.00 0.00 C ATOM 17 O ARG A 2 5.698 7.456 7.256 1.00 0.00 O ATOM 18 CB ARG A 2 6.092 9.047 4.430 1.00 0.00 C ATOM 19 CG ARG A 2 7.360 8.249 4.673 1.00 0.00 C ATOM 20 CD ARG A 2 8.214 8.160 3.419 1.00 0.00 C ATOM 21 NE ARG A 2 9.289 7.175 3.561 1.00 0.00 N ATOM 22 CZ ARG A 2 9.101 5.854 3.514 1.00 0.00 C ATOM 23 NH1 ARG A 2 7.898 5.355 3.247 1.00 0.00 N ATOM 24 NH2 ARG A 2 10.125 5.027 3.711 1.00 0.00 N ATOM 0 HA ARG A 2 4.230 9.576 5.342 1.00 0.00 H new ATOM 0 HB2 ARG A 2 5.524 8.572 3.630 1.00 0.00 H new ATOM 0 HB3 ARG A 2 6.363 10.043 4.081 1.00 0.00 H new ATOM 0 HG2 ARG A 2 7.935 8.714 5.473 1.00 0.00 H new ATOM 0 HG3 ARG A 2 7.100 7.245 5.009 1.00 0.00 H new ATOM 0 HD2 ARG A 2 7.586 7.892 2.570 1.00 0.00 H new ATOM 0 HD3 ARG A 2 8.644 9.138 3.202 1.00 0.00 H new ATOM 0 HE ARG A 2 10.238 7.519 3.704 1.00 0.00 H new ATOM 0 HH11 ARG A 2 7.112 5.982 3.077 1.00 0.00 H new ATOM 0 HH12 ARG A 2 7.761 4.345 3.213 1.00 0.00 H new ATOM 0 HH21 ARG A 2 11.055 5.402 3.898 1.00 0.00 H new ATOM 0 HH22 ARG A 2 9.980 4.018 3.675 1.00 0.00 H new ATOM 37 N ILE A 3 4.021 7.063 5.814 1.00 0.00 N ATOM 38 CA ILE A 3 3.739 5.743 6.356 1.00 0.00 C ATOM 39 C ILE A 3 4.751 4.719 5.853 1.00 0.00 C ATOM 40 O ILE A 3 5.076 4.664 4.664 1.00 0.00 O ATOM 41 CB ILE A 3 2.302 5.274 6.023 1.00 0.00 C ATOM 42 CG1 ILE A 3 2.061 3.845 6.527 1.00 0.00 C ATOM 43 CG2 ILE A 3 2.032 5.369 4.526 1.00 0.00 C ATOM 44 CD1 ILE A 3 0.649 3.348 6.297 1.00 0.00 C ATOM 0 H ILE A 3 3.422 7.340 5.036 1.00 0.00 H new ATOM 0 HA ILE A 3 3.823 5.822 7.440 1.00 0.00 H new ATOM 0 HB ILE A 3 1.606 5.937 6.537 1.00 0.00 H new ATOM 0 HG12 ILE A 3 2.759 3.171 6.030 1.00 0.00 H new ATOM 0 HG13 ILE A 3 2.282 3.803 7.594 1.00 0.00 H new ATOM 0 HG21 ILE A 3 1.016 5.034 4.318 1.00 0.00 H new ATOM 0 HG22 ILE A 3 2.147 6.403 4.200 1.00 0.00 H new ATOM 0 HG23 ILE A 3 2.740 4.738 3.988 1.00 0.00 H new ATOM 0 HD11 ILE A 3 0.554 2.331 6.679 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -0.055 3.998 6.817 1.00 0.00 H new ATOM 0 HD13 ILE A 3 0.430 3.356 5.229 1.00 0.00 H new ATOM 56 N ALA A 4 5.251 3.917 6.773 1.00 0.00 N ATOM 57 CA ALA A 4 6.227 2.896 6.444 1.00 0.00 C ATOM 58 C ALA A 4 5.536 1.586 6.085 1.00 0.00 C ATOM 59 O ALA A 4 4.922 0.947 6.937 1.00 0.00 O ATOM 60 CB ALA A 4 7.187 2.694 7.606 1.00 0.00 C ATOM 0 H ALA A 4 4.996 3.953 7.760 1.00 0.00 H new ATOM 0 HA ALA A 4 6.796 3.228 5.576 1.00 0.00 H new ATOM 0 HB1 ALA A 4 7.915 1.925 7.347 1.00 0.00 H new ATOM 0 HB2 ALA A 4 7.706 3.629 7.816 1.00 0.00 H new ATOM 0 HB3 ALA A 4 6.629 2.383 8.489 1.00 0.00 H new ATOM 66 N THR A 5 5.645 1.197 4.822 1.00 0.00 N ATOM 67 CA THR A 5 5.039 -0.033 4.335 1.00 0.00 C ATOM 68 C THR A 5 5.379 -0.225 2.857 1.00 0.00 C ATOM 69 O THR A 5 6.301 0.409 2.341 1.00 0.00 O ATOM 70 CB THR A 5 3.500 -0.028 4.549 1.00 0.00 C ATOM 71 OG1 THR A 5 2.939 -1.309 4.225 1.00 0.00 O ATOM 72 CG2 THR A 5 2.824 1.053 3.715 1.00 0.00 C ATOM 0 H THR A 5 6.153 1.722 4.110 1.00 0.00 H new ATOM 0 HA THR A 5 5.445 -0.868 4.906 1.00 0.00 H new ATOM 0 HB THR A 5 3.320 0.187 5.602 1.00 0.00 H new ATOM 0 HG1 THR A 5 1.970 -1.287 4.368 1.00 0.00 H new ATOM 0 HG21 THR A 5 1.748 1.028 3.889 1.00 0.00 H new ATOM 0 HG22 THR A 5 3.215 2.030 4.000 1.00 0.00 H new ATOM 0 HG23 THR A 5 3.025 0.876 2.658 1.00 0.00 H new ATOM 80 N ASN A 6 4.636 -1.089 2.193 1.00 0.00 N ATOM 81 CA ASN A 6 4.839 -1.377 0.779 1.00 0.00 C ATOM 82 C ASN A 6 3.576 -2.002 0.202 1.00 0.00 C ATOM 83 O ASN A 6 2.703 -2.426 0.953 1.00 0.00 O ATOM 84 CB ASN A 6 6.049 -2.304 0.577 1.00 0.00 C ATOM 85 CG ASN A 6 5.960 -3.594 1.376 1.00 0.00 C ATOM 86 OD1 ASN A 6 5.064 -4.407 1.170 1.00 0.00 O ATOM 87 ND2 ASN A 6 6.901 -3.797 2.286 1.00 0.00 N ATOM 0 H ASN A 6 3.871 -1.615 2.617 1.00 0.00 H new ATOM 0 HA ASN A 6 5.047 -0.445 0.253 1.00 0.00 H new ATOM 0 HB2 ASN A 6 6.139 -2.546 -0.482 1.00 0.00 H new ATOM 0 HB3 ASN A 6 6.957 -1.771 0.860 1.00 0.00 H new ATOM 0 HD21 ASN A 6 6.896 -4.652 2.843 1.00 0.00 H new ATOM 0 HD22 ASN A 6 7.630 -3.099 2.430 1.00 0.00 H new ATOM 94 N CYS A 7 3.473 -2.035 -1.123 1.00 0.00 N ATOM 95 CA CYS A 7 2.297 -2.587 -1.807 1.00 0.00 C ATOM 96 C CYS A 7 1.953 -3.994 -1.320 1.00 0.00 C ATOM 97 O CYS A 7 0.784 -4.327 -1.150 1.00 0.00 O ATOM 98 CB CYS A 7 2.536 -2.618 -3.318 1.00 0.00 C ATOM 99 SG CYS A 7 2.938 -0.993 -4.035 1.00 0.00 S ATOM 0 H CYS A 7 4.194 -1.684 -1.753 1.00 0.00 H new ATOM 0 HA CYS A 7 1.454 -1.937 -1.573 1.00 0.00 H new ATOM 0 HB2 CYS A 7 3.350 -3.310 -3.533 1.00 0.00 H new ATOM 0 HB3 CYS A 7 1.645 -3.010 -3.809 1.00 0.00 H new ATOM 104 N CYS A 8 2.981 -4.804 -1.108 1.00 0.00 N ATOM 105 CA CYS A 8 2.811 -6.181 -0.653 1.00 0.00 C ATOM 106 C CYS A 8 2.064 -6.237 0.682 1.00 0.00 C ATOM 107 O CYS A 8 1.125 -7.018 0.850 1.00 0.00 O ATOM 108 CB CYS A 8 4.187 -6.844 -0.531 1.00 0.00 C ATOM 109 SG CYS A 8 4.164 -8.648 -0.267 1.00 0.00 S ATOM 0 H CYS A 8 3.953 -4.529 -1.245 1.00 0.00 H new ATOM 0 HA CYS A 8 2.210 -6.722 -1.384 1.00 0.00 H new ATOM 0 HB2 CYS A 8 4.755 -6.634 -1.437 1.00 0.00 H new ATOM 0 HB3 CYS A 8 4.724 -6.379 0.296 1.00 0.00 H new ATOM 114 N ALA A 9 2.485 -5.405 1.627 1.00 0.00 N ATOM 115 CA ALA A 9 1.860 -5.355 2.944 1.00 0.00 C ATOM 116 C ALA A 9 0.597 -4.501 2.922 1.00 0.00 C ATOM 117 O ALA A 9 -0.225 -4.562 3.835 1.00 0.00 O ATOM 118 CB ALA A 9 2.845 -4.821 3.976 1.00 0.00 C ATOM 0 H ALA A 9 3.260 -4.753 1.505 1.00 0.00 H new ATOM 0 HA ALA A 9 1.574 -6.370 3.222 1.00 0.00 H new ATOM 0 HB1 ALA A 9 2.365 -4.789 4.954 1.00 0.00 H new ATOM 0 HB2 ALA A 9 3.716 -5.475 4.020 1.00 0.00 H new ATOM 0 HB3 ALA A 9 3.159 -3.816 3.693 1.00 0.00 H new ATOM 124 N GLY A 10 0.466 -3.693 1.879 1.00 0.00 N ATOM 125 CA GLY A 10 -0.677 -2.819 1.741 1.00 0.00 C ATOM 126 C GLY A 10 -1.984 -3.570 1.602 1.00 0.00 C ATOM 127 O GLY A 10 -2.088 -4.525 0.824 1.00 0.00 O ATOM 0 H GLY A 10 1.142 -3.629 1.118 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -0.732 -2.163 2.610 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.536 -2.181 0.868 1.00 0.00 H new ATOM 131 N THR A 11 -2.979 -3.133 2.354 1.00 0.00 N ATOM 132 CA THR A 11 -4.293 -3.745 2.327 1.00 0.00 C ATOM 133 C THR A 11 -4.974 -3.498 0.982 1.00 0.00 C ATOM 134 O THR A 11 -5.014 -2.364 0.501 1.00 0.00 O ATOM 135 CB THR A 11 -5.167 -3.178 3.458 1.00 0.00 C ATOM 136 OG1 THR A 11 -4.449 -3.249 4.697 1.00 0.00 O ATOM 137 CG2 THR A 11 -6.475 -3.944 3.581 1.00 0.00 C ATOM 0 H THR A 11 -2.898 -2.346 2.998 1.00 0.00 H new ATOM 0 HA THR A 11 -4.171 -4.819 2.469 1.00 0.00 H new ATOM 0 HB THR A 11 -5.402 -2.140 3.222 1.00 0.00 H new ATOM 0 HG1 THR A 11 -5.005 -2.886 5.418 1.00 0.00 H new ATOM 0 HG21 THR A 11 -7.071 -3.519 4.389 1.00 0.00 H new ATOM 0 HG22 THR A 11 -7.029 -3.871 2.645 1.00 0.00 H new ATOM 0 HG23 THR A 11 -6.264 -4.991 3.797 1.00 0.00 H new ATOM 145 N LYS A 12 -5.500 -4.564 0.383 1.00 0.00 N ATOM 146 CA LYS A 12 -6.177 -4.473 -0.905 1.00 0.00 C ATOM 147 C LYS A 12 -7.400 -3.570 -0.798 1.00 0.00 C ATOM 148 O LYS A 12 -8.463 -3.987 -0.345 1.00 0.00 O ATOM 149 CB LYS A 12 -6.585 -5.871 -1.386 1.00 0.00 C ATOM 150 CG LYS A 12 -7.203 -5.916 -2.781 1.00 0.00 C ATOM 151 CD LYS A 12 -6.185 -5.612 -3.874 1.00 0.00 C ATOM 152 CE LYS A 12 -6.176 -4.139 -4.253 1.00 0.00 C ATOM 153 NZ LYS A 12 -7.461 -3.720 -4.880 1.00 0.00 N ATOM 0 H LYS A 12 -5.469 -5.506 0.773 1.00 0.00 H new ATOM 0 HA LYS A 12 -5.490 -4.040 -1.632 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -5.705 -6.515 -1.373 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -7.297 -6.290 -0.675 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -7.634 -6.902 -2.953 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -8.020 -5.196 -2.838 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -5.191 -5.905 -3.535 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -6.411 -6.212 -4.756 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -5.992 -3.536 -3.364 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -5.355 -3.947 -4.944 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -7.265 -3.183 -5.748 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -8.024 -4.563 -5.114 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -7.993 -3.122 -4.216 1.00 0.00 H new ATOM 166 N GLY A 13 -7.222 -2.325 -1.202 1.00 0.00 N ATOM 167 CA GLY A 13 -8.289 -1.355 -1.137 1.00 0.00 C ATOM 168 C GLY A 13 -7.750 0.010 -0.784 1.00 0.00 C ATOM 169 O GLY A 13 -8.175 1.024 -1.343 1.00 0.00 O ATOM 0 H GLY A 13 -6.345 -1.966 -1.579 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -8.805 -1.310 -2.096 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -9.024 -1.665 -0.394 1.00 0.00 H new ATOM 173 N CYS A 14 -6.789 0.025 0.131 1.00 0.00 N ATOM 174 CA CYS A 14 -6.154 1.263 0.554 1.00 0.00 C ATOM 175 C CYS A 14 -5.237 1.756 -0.550 1.00 0.00 C ATOM 176 O CYS A 14 -4.307 1.063 -0.939 1.00 0.00 O ATOM 177 CB CYS A 14 -5.350 1.045 1.838 1.00 0.00 C ATOM 178 SG CYS A 14 -6.334 0.450 3.251 1.00 0.00 S ATOM 0 H CYS A 14 -6.432 -0.810 0.595 1.00 0.00 H new ATOM 0 HA CYS A 14 -6.925 2.007 0.754 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -4.555 0.327 1.637 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -4.870 1.983 2.115 1.00 0.00 H new ATOM 183 N LYS A 15 -5.509 2.939 -1.065 1.00 0.00 N ATOM 184 CA LYS A 15 -4.707 3.490 -2.141 1.00 0.00 C ATOM 185 C LYS A 15 -3.531 4.289 -1.605 1.00 0.00 C ATOM 186 O LYS A 15 -3.703 5.350 -1.005 1.00 0.00 O ATOM 187 CB LYS A 15 -5.586 4.346 -3.053 1.00 0.00 C ATOM 188 CG LYS A 15 -6.561 3.516 -3.872 1.00 0.00 C ATOM 189 CD LYS A 15 -7.573 4.374 -4.610 1.00 0.00 C ATOM 190 CE LYS A 15 -8.449 3.521 -5.514 1.00 0.00 C ATOM 191 NZ LYS A 15 -9.036 2.360 -4.788 1.00 0.00 N ATOM 0 H LYS A 15 -6.277 3.536 -0.757 1.00 0.00 H new ATOM 0 HA LYS A 15 -4.294 2.666 -2.722 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -6.143 5.061 -2.448 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -4.952 4.923 -3.726 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -6.006 2.913 -4.591 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -7.086 2.824 -3.214 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -8.195 4.908 -3.892 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -7.054 5.126 -5.204 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -9.251 4.134 -5.926 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -7.858 3.161 -6.356 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -9.885 2.030 -5.290 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -8.338 1.590 -4.743 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -9.295 2.649 -3.823 1.00 0.00 H new ATOM 204 N TYR A 16 -2.334 3.766 -1.832 1.00 0.00 N ATOM 205 CA TYR A 16 -1.110 4.409 -1.387 1.00 0.00 C ATOM 206 C TYR A 16 -0.543 5.281 -2.497 1.00 0.00 C ATOM 207 O TYR A 16 -0.440 4.848 -3.650 1.00 0.00 O ATOM 208 CB TYR A 16 -0.069 3.366 -0.959 1.00 0.00 C ATOM 209 CG TYR A 16 -0.535 2.449 0.152 1.00 0.00 C ATOM 210 CD1 TYR A 16 -1.322 1.336 -0.119 1.00 0.00 C ATOM 211 CD2 TYR A 16 -0.180 2.691 1.473 1.00 0.00 C ATOM 212 CE1 TYR A 16 -1.746 0.496 0.892 1.00 0.00 C ATOM 213 CE2 TYR A 16 -0.600 1.854 2.491 1.00 0.00 C ATOM 214 CZ TYR A 16 -1.383 0.758 2.194 1.00 0.00 C ATOM 215 OH TYR A 16 -1.806 -0.079 3.204 1.00 0.00 O ATOM 0 H TYR A 16 -2.186 2.887 -2.328 1.00 0.00 H new ATOM 0 HA TYR A 16 -1.347 5.034 -0.526 1.00 0.00 H new ATOM 0 HB2 TYR A 16 0.202 2.762 -1.825 1.00 0.00 H new ATOM 0 HB3 TYR A 16 0.835 3.882 -0.635 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -1.607 1.124 -1.139 1.00 0.00 H new ATOM 0 HD2 TYR A 16 0.434 3.547 1.709 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -2.360 -0.363 0.662 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -0.316 2.058 3.513 1.00 0.00 H new ATOM 0 HH TYR A 16 -1.463 0.245 4.063 1.00 0.00 H new ATOM 225 N PHE A 17 -0.181 6.502 -2.143 1.00 0.00 N ATOM 226 CA PHE A 17 0.379 7.453 -3.089 1.00 0.00 C ATOM 227 C PHE A 17 1.765 7.888 -2.640 1.00 0.00 C ATOM 228 O PHE A 17 2.067 7.903 -1.435 1.00 0.00 O ATOM 229 CB PHE A 17 -0.502 8.701 -3.220 1.00 0.00 C ATOM 230 CG PHE A 17 -1.866 8.474 -3.813 1.00 0.00 C ATOM 231 CD1 PHE A 17 -2.809 7.692 -3.165 1.00 0.00 C ATOM 232 CD2 PHE A 17 -2.207 9.060 -5.020 1.00 0.00 C ATOM 233 CE1 PHE A 17 -4.064 7.501 -3.710 1.00 0.00 C ATOM 234 CE2 PHE A 17 -3.459 8.871 -5.571 1.00 0.00 C ATOM 235 CZ PHE A 17 -4.390 8.090 -4.915 1.00 0.00 C ATOM 0 H PHE A 17 -0.267 6.862 -1.193 1.00 0.00 H new ATOM 0 HA PHE A 17 0.433 6.952 -4.056 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -0.624 9.143 -2.231 1.00 0.00 H new ATOM 0 HB3 PHE A 17 0.024 9.433 -3.833 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -2.560 7.226 -2.223 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -1.484 9.673 -5.538 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -4.790 6.891 -3.193 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -3.710 9.334 -6.514 1.00 0.00 H new ATOM 0 HZ PHE A 17 -5.370 7.941 -5.343 1.00 0.00 H new ATOM 245 N SER A 18 2.592 8.258 -3.605 1.00 0.00 N ATOM 246 CA SER A 18 3.939 8.723 -3.321 1.00 0.00 C ATOM 247 C SER A 18 3.939 10.189 -2.919 1.00 0.00 C ATOM 248 O SER A 18 2.948 10.900 -3.104 1.00 0.00 O ATOM 249 CB SER A 18 4.858 8.505 -4.523 1.00 0.00 C ATOM 250 OG SER A 18 4.132 8.527 -5.736 1.00 0.00 O ATOM 0 H SER A 18 2.352 8.245 -4.596 1.00 0.00 H new ATOM 0 HA SER A 18 4.319 8.137 -2.484 1.00 0.00 H new ATOM 0 HB2 SER A 18 5.625 9.279 -4.542 1.00 0.00 H new ATOM 0 HB3 SER A 18 5.372 7.549 -4.422 1.00 0.00 H new ATOM 0 HG SER A 18 4.416 9.296 -6.273 1.00 0.00 H new ATOM 256 N ASP A 19 5.059 10.619 -2.357 1.00 0.00 N ATOM 257 CA ASP A 19 5.238 11.995 -1.901 1.00 0.00 C ATOM 258 C ASP A 19 5.063 12.990 -3.042 1.00 0.00 C ATOM 259 O ASP A 19 4.630 14.122 -2.823 1.00 0.00 O ATOM 260 CB ASP A 19 6.620 12.158 -1.262 1.00 0.00 C ATOM 261 CG ASP A 19 7.762 11.887 -2.226 1.00 0.00 C ATOM 262 OD1 ASP A 19 8.106 12.784 -3.021 1.00 0.00 O ATOM 263 OD2 ASP A 19 8.300 10.760 -2.195 1.00 0.00 O ATOM 0 H ASP A 19 5.873 10.024 -2.203 1.00 0.00 H new ATOM 0 HA ASP A 19 4.470 12.206 -1.157 1.00 0.00 H new ATOM 0 HB2 ASP A 19 6.715 13.171 -0.872 1.00 0.00 H new ATOM 0 HB3 ASP A 19 6.702 11.480 -0.412 1.00 0.00 H new ATOM 268 N ASP A 20 5.403 12.562 -4.250 1.00 0.00 N ATOM 269 CA ASP A 20 5.286 13.426 -5.429 1.00 0.00 C ATOM 270 C ASP A 20 3.822 13.732 -5.758 1.00 0.00 C ATOM 271 O ASP A 20 3.511 14.778 -6.331 1.00 0.00 O ATOM 272 CB ASP A 20 5.987 12.814 -6.656 1.00 0.00 C ATOM 273 CG ASP A 20 5.348 11.531 -7.162 1.00 0.00 C ATOM 274 OD1 ASP A 20 4.532 10.929 -6.436 1.00 0.00 O ATOM 275 OD2 ASP A 20 5.671 11.110 -8.290 1.00 0.00 O ATOM 0 H ASP A 20 5.761 11.627 -4.445 1.00 0.00 H new ATOM 0 HA ASP A 20 5.787 14.362 -5.182 1.00 0.00 H new ATOM 0 HB2 ASP A 20 5.990 13.548 -7.462 1.00 0.00 H new ATOM 0 HB3 ASP A 20 7.028 12.613 -6.403 1.00 0.00 H new ATOM 280 N GLY A 21 2.934 12.815 -5.402 1.00 0.00 N ATOM 281 CA GLY A 21 1.524 12.994 -5.670 1.00 0.00 C ATOM 282 C GLY A 21 0.997 11.971 -6.656 1.00 0.00 C ATOM 283 O GLY A 21 -0.178 11.999 -7.027 1.00 0.00 O ATOM 0 H GLY A 21 3.169 11.943 -4.928 1.00 0.00 H new ATOM 0 HA2 GLY A 21 0.966 12.919 -4.737 1.00 0.00 H new ATOM 0 HA3 GLY A 21 1.354 13.996 -6.063 1.00 0.00 H new ATOM 287 N THR A 22 1.865 11.066 -7.077 1.00 0.00 N ATOM 288 CA THR A 22 1.492 10.029 -8.023 1.00 0.00 C ATOM 289 C THR A 22 0.952 8.802 -7.288 1.00 0.00 C ATOM 290 O THR A 22 1.388 8.480 -6.181 1.00 0.00 O ATOM 291 CB THR A 22 2.697 9.623 -8.897 1.00 0.00 C ATOM 292 OG1 THR A 22 3.297 10.790 -9.469 1.00 0.00 O ATOM 293 CG2 THR A 22 2.280 8.675 -10.014 1.00 0.00 C ATOM 0 H THR A 22 2.839 11.029 -6.776 1.00 0.00 H new ATOM 0 HA THR A 22 0.711 10.430 -8.669 1.00 0.00 H new ATOM 0 HB THR A 22 3.414 9.108 -8.258 1.00 0.00 H new ATOM 0 HG1 THR A 22 4.260 10.786 -9.286 1.00 0.00 H new ATOM 0 HG21 THR A 22 3.153 8.409 -10.610 1.00 0.00 H new ATOM 0 HG22 THR A 22 1.847 7.773 -9.583 1.00 0.00 H new ATOM 0 HG23 THR A 22 1.542 9.164 -10.650 1.00 0.00 H new ATOM 301 N PHE A 23 -0.003 8.121 -7.903 1.00 0.00 N ATOM 302 CA PHE A 23 -0.591 6.933 -7.310 1.00 0.00 C ATOM 303 C PHE A 23 0.402 5.779 -7.375 1.00 0.00 C ATOM 304 O PHE A 23 0.938 5.471 -8.438 1.00 0.00 O ATOM 305 CB PHE A 23 -1.889 6.569 -8.040 1.00 0.00 C ATOM 306 CG PHE A 23 -2.546 5.314 -7.541 1.00 0.00 C ATOM 307 CD1 PHE A 23 -2.767 5.118 -6.187 1.00 0.00 C ATOM 308 CD2 PHE A 23 -2.949 4.330 -8.430 1.00 0.00 C ATOM 309 CE1 PHE A 23 -3.375 3.966 -5.731 1.00 0.00 C ATOM 310 CE2 PHE A 23 -3.558 3.176 -7.979 1.00 0.00 C ATOM 311 CZ PHE A 23 -3.770 2.994 -6.628 1.00 0.00 C ATOM 0 H PHE A 23 -0.387 8.373 -8.814 1.00 0.00 H new ATOM 0 HA PHE A 23 -0.828 7.132 -6.265 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -2.592 7.397 -7.943 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -1.675 6.456 -9.103 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -2.460 5.875 -5.481 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -2.785 4.468 -9.488 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -3.542 3.825 -4.673 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -3.868 2.417 -8.682 1.00 0.00 H new ATOM 0 HZ PHE A 23 -4.245 2.091 -6.272 1.00 0.00 H new ATOM 321 N VAL A 24 0.655 5.159 -6.233 1.00 0.00 N ATOM 322 CA VAL A 24 1.598 4.058 -6.163 1.00 0.00 C ATOM 323 C VAL A 24 0.916 2.700 -6.322 1.00 0.00 C ATOM 324 O VAL A 24 1.239 1.943 -7.237 1.00 0.00 O ATOM 325 CB VAL A 24 2.384 4.088 -4.834 1.00 0.00 C ATOM 326 CG1 VAL A 24 3.167 2.803 -4.634 1.00 0.00 C ATOM 327 CG2 VAL A 24 3.323 5.279 -4.802 1.00 0.00 C ATOM 0 H VAL A 24 0.220 5.401 -5.343 1.00 0.00 H new ATOM 0 HA VAL A 24 2.289 4.188 -6.996 1.00 0.00 H new ATOM 0 HB VAL A 24 1.665 4.181 -4.020 1.00 0.00 H new ATOM 0 HG11 VAL A 24 3.711 2.851 -3.691 1.00 0.00 H new ATOM 0 HG12 VAL A 24 2.479 1.957 -4.613 1.00 0.00 H new ATOM 0 HG13 VAL A 24 3.874 2.676 -5.454 1.00 0.00 H new ATOM 0 HG21 VAL A 24 3.870 5.286 -3.859 1.00 0.00 H new ATOM 0 HG22 VAL A 24 4.028 5.208 -5.630 1.00 0.00 H new ATOM 0 HG23 VAL A 24 2.746 6.199 -4.894 1.00 0.00 H new ATOM 337 N CYS A 25 -0.008 2.382 -5.420 1.00 0.00 N ATOM 338 CA CYS A 25 -0.701 1.096 -5.459 1.00 0.00 C ATOM 339 C CYS A 25 -1.764 1.028 -4.374 1.00 0.00 C ATOM 340 O CYS A 25 -1.603 1.617 -3.309 1.00 0.00 O ATOM 341 CB CYS A 25 0.305 -0.045 -5.251 1.00 0.00 C ATOM 342 SG CYS A 25 1.259 0.097 -3.701 1.00 0.00 S ATOM 0 H CYS A 25 -0.294 2.994 -4.656 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.180 0.994 -6.433 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.230 -0.995 -5.253 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.997 -0.067 -6.093 1.00 0.00 H new ATOM 347 N GLU A 26 -2.849 0.312 -4.635 1.00 0.00 N ATOM 348 CA GLU A 26 -3.914 0.185 -3.651 1.00 0.00 C ATOM 349 C GLU A 26 -3.812 -1.143 -2.898 1.00 0.00 C ATOM 350 O GLU A 26 -4.819 -1.811 -2.640 1.00 0.00 O ATOM 351 CB GLU A 26 -5.289 0.333 -4.304 1.00 0.00 C ATOM 352 CG GLU A 26 -5.563 -0.663 -5.415 1.00 0.00 C ATOM 353 CD GLU A 26 -7.030 -0.720 -5.780 1.00 0.00 C ATOM 354 OE1 GLU A 26 -7.793 0.165 -5.341 1.00 0.00 O ATOM 355 OE2 GLU A 26 -7.425 -1.666 -6.490 1.00 0.00 O ATOM 0 H GLU A 26 -3.014 -0.185 -5.510 1.00 0.00 H new ATOM 0 HA GLU A 26 -3.795 0.993 -2.929 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -6.056 0.224 -3.537 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -5.381 1.342 -4.706 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -4.981 -0.392 -6.296 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -5.229 -1.653 -5.104 1.00 0.00 H new ATOM 362 N GLY A 27 -2.590 -1.506 -2.537 1.00 0.00 N ATOM 363 CA GLY A 27 -2.353 -2.737 -1.804 1.00 0.00 C ATOM 364 C GLY A 27 -2.532 -3.978 -2.656 1.00 0.00 C ATOM 365 O GLY A 27 -2.772 -3.886 -3.863 1.00 0.00 O ATOM 0 H GLY A 27 -1.749 -0.965 -2.740 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -1.341 -2.723 -1.400 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -3.035 -2.785 -0.955 1.00 0.00 H new ATOM 369 N GLU A 28 -2.415 -5.141 -2.026 1.00 0.00 N ATOM 370 CA GLU A 28 -2.561 -6.412 -2.727 1.00 0.00 C ATOM 371 C GLU A 28 -3.145 -7.481 -1.802 1.00 0.00 C ATOM 372 O GLU A 28 -3.995 -8.273 -2.210 1.00 0.00 O ATOM 373 CB GLU A 28 -1.204 -6.889 -3.276 1.00 0.00 C ATOM 374 CG GLU A 28 -0.189 -7.230 -2.193 1.00 0.00 C ATOM 375 CD GLU A 28 0.977 -8.057 -2.699 1.00 0.00 C ATOM 376 OE1 GLU A 28 1.905 -7.481 -3.300 1.00 0.00 O ATOM 377 OE2 GLU A 28 0.968 -9.291 -2.481 1.00 0.00 O ATOM 0 H GLU A 28 -2.219 -5.231 -1.029 1.00 0.00 H new ATOM 0 HA GLU A 28 -3.246 -6.255 -3.560 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -1.364 -7.768 -3.901 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -0.789 -6.112 -3.918 1.00 0.00 H new ATOM 0 HG2 GLU A 28 0.192 -6.306 -1.759 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -0.691 -7.775 -1.393 1.00 0.00 H new ATOM 384 N SER A 29 -2.666 -7.510 -0.566 1.00 0.00 N ATOM 385 CA SER A 29 -3.109 -8.492 0.408 1.00 0.00 C ATOM 386 C SER A 29 -4.478 -8.156 0.996 1.00 0.00 C ATOM 387 O SER A 29 -4.776 -6.997 1.296 1.00 0.00 O ATOM 388 CB SER A 29 -2.065 -8.613 1.519 1.00 0.00 C ATOM 389 OG SER A 29 -0.805 -8.998 0.987 1.00 0.00 O ATOM 0 H SER A 29 -1.965 -6.858 -0.214 1.00 0.00 H new ATOM 0 HA SER A 29 -3.216 -9.447 -0.107 1.00 0.00 H new ATOM 0 HB2 SER A 29 -1.969 -7.660 2.040 1.00 0.00 H new ATOM 0 HB3 SER A 29 -2.394 -9.347 2.255 1.00 0.00 H new ATOM 0 HG SER A 29 -0.197 -8.230 0.998 1.00 0.00 H new ATOM 395 N ASP A 30 -5.294 -9.192 1.167 1.00 0.00 N ATOM 396 CA ASP A 30 -6.632 -9.063 1.739 1.00 0.00 C ATOM 397 C ASP A 30 -6.544 -8.533 3.169 1.00 0.00 C ATOM 398 O ASP A 30 -5.604 -8.861 3.891 1.00 0.00 O ATOM 399 CB ASP A 30 -7.328 -10.431 1.734 1.00 0.00 C ATOM 400 CG ASP A 30 -8.639 -10.436 2.502 1.00 0.00 C ATOM 401 OD1 ASP A 30 -9.653 -9.960 1.953 1.00 0.00 O ATOM 402 OD2 ASP A 30 -8.642 -10.890 3.669 1.00 0.00 O ATOM 0 H ASP A 30 -5.046 -10.148 0.912 1.00 0.00 H new ATOM 0 HA ASP A 30 -7.209 -8.361 1.138 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -7.516 -10.732 0.704 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -6.658 -11.174 2.166 1.00 0.00 H new ATOM 407 N PRO A 31 -7.510 -7.692 3.588 1.00 0.00 N ATOM 408 CA PRO A 31 -7.543 -7.099 4.932 1.00 0.00 C ATOM 409 C PRO A 31 -7.240 -8.080 6.071 1.00 0.00 C ATOM 410 O PRO A 31 -6.772 -7.667 7.133 1.00 0.00 O ATOM 411 CB PRO A 31 -8.977 -6.586 5.046 1.00 0.00 C ATOM 412 CG PRO A 31 -9.366 -6.247 3.650 1.00 0.00 C ATOM 413 CD PRO A 31 -8.645 -7.227 2.762 1.00 0.00 C ATOM 0 HA PRO A 31 -6.770 -6.338 5.037 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -9.637 -7.344 5.469 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -9.035 -5.714 5.697 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -10.445 -6.323 3.517 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -9.086 -5.222 3.406 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -9.293 -8.054 2.472 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -8.301 -6.754 1.842 1.00 0.00 H new ATOM 421 N ARG A 32 -7.504 -9.368 5.867 1.00 0.00 N ATOM 422 CA ARG A 32 -7.239 -10.353 6.904 1.00 0.00 C ATOM 423 C ARG A 32 -6.707 -11.655 6.302 1.00 0.00 C ATOM 424 O ARG A 32 -7.070 -12.753 6.735 1.00 0.00 O ATOM 425 CB ARG A 32 -8.509 -10.615 7.718 1.00 0.00 C ATOM 426 CG ARG A 32 -8.254 -11.322 9.040 1.00 0.00 C ATOM 427 CD ARG A 32 -9.547 -11.572 9.793 1.00 0.00 C ATOM 428 NE ARG A 32 -10.247 -10.325 10.106 1.00 0.00 N ATOM 429 CZ ARG A 32 -11.415 -10.267 10.747 1.00 0.00 C ATOM 430 NH1 ARG A 32 -12.014 -11.388 11.138 1.00 0.00 N ATOM 431 NH2 ARG A 32 -11.982 -9.091 10.995 1.00 0.00 N ATOM 0 H ARG A 32 -7.896 -9.747 5.005 1.00 0.00 H new ATOM 0 HA ARG A 32 -6.472 -9.954 7.568 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -9.006 -9.665 7.914 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -9.195 -11.216 7.121 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -7.749 -12.270 8.856 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -7.585 -10.719 9.654 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -10.196 -12.213 9.196 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -9.331 -12.109 10.717 1.00 0.00 H new ATOM 0 HE ARG A 32 -9.815 -9.447 9.816 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -11.580 -12.291 10.948 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -12.907 -11.345 11.628 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -11.524 -8.231 10.695 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -12.875 -9.049 11.485 1.00 0.00 H new ATOM 444 N ASN A 33 -5.835 -11.535 5.311 1.00 0.00 N ATOM 445 CA ASN A 33 -5.256 -12.713 4.674 1.00 0.00 C ATOM 446 C ASN A 33 -3.918 -13.072 5.319 1.00 0.00 C ATOM 447 O ASN A 33 -3.182 -12.196 5.775 1.00 0.00 O ATOM 448 CB ASN A 33 -5.095 -12.504 3.159 1.00 0.00 C ATOM 449 CG ASN A 33 -3.850 -11.726 2.769 1.00 0.00 C ATOM 450 OD1 ASN A 33 -3.543 -10.685 3.335 1.00 0.00 O ATOM 451 ND2 ASN A 33 -3.140 -12.215 1.763 1.00 0.00 N ATOM 0 H ASN A 33 -5.514 -10.644 4.932 1.00 0.00 H new ATOM 0 HA ASN A 33 -5.942 -13.546 4.823 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -5.070 -13.478 2.669 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -5.972 -11.979 2.780 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -2.309 -11.721 1.438 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -3.424 -13.085 1.314 1.00 0.00 H new ATOM 458 N PRO A 34 -3.593 -14.373 5.388 1.00 0.00 N ATOM 459 CA PRO A 34 -2.344 -14.850 5.993 1.00 0.00 C ATOM 460 C PRO A 34 -1.123 -14.562 5.118 1.00 0.00 C ATOM 461 O PRO A 34 -0.482 -15.475 4.596 1.00 0.00 O ATOM 462 CB PRO A 34 -2.570 -16.356 6.135 1.00 0.00 C ATOM 463 CG PRO A 34 -3.547 -16.697 5.063 1.00 0.00 C ATOM 464 CD PRO A 34 -4.425 -15.485 4.893 1.00 0.00 C ATOM 0 HA PRO A 34 -2.131 -14.350 6.938 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -1.639 -16.909 6.012 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -2.961 -16.606 7.121 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -3.034 -16.940 4.132 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -4.138 -17.570 5.339 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -4.708 -15.339 3.850 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -5.349 -15.578 5.464 1.00 0.00 H new ATOM 472 N LYS A 35 -0.816 -13.288 4.958 1.00 0.00 N ATOM 473 CA LYS A 35 0.312 -12.861 4.150 1.00 0.00 C ATOM 474 C LYS A 35 1.078 -11.750 4.856 1.00 0.00 C ATOM 475 O LYS A 35 0.500 -10.753 5.279 1.00 0.00 O ATOM 476 CB LYS A 35 -0.184 -12.371 2.786 1.00 0.00 C ATOM 477 CG LYS A 35 0.854 -11.618 1.969 1.00 0.00 C ATOM 478 CD LYS A 35 1.733 -12.548 1.152 1.00 0.00 C ATOM 479 CE LYS A 35 2.665 -11.758 0.247 1.00 0.00 C ATOM 480 NZ LYS A 35 1.929 -10.736 -0.551 1.00 0.00 N ATOM 0 H LYS A 35 -1.339 -12.522 5.383 1.00 0.00 H new ATOM 0 HA LYS A 35 0.982 -13.708 4.005 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -0.528 -13.229 2.209 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -1.047 -11.723 2.939 1.00 0.00 H new ATOM 0 HG2 LYS A 35 0.350 -10.919 1.301 1.00 0.00 H new ATOM 0 HG3 LYS A 35 1.479 -11.026 2.637 1.00 0.00 H new ATOM 0 HD2 LYS A 35 2.318 -13.181 1.819 1.00 0.00 H new ATOM 0 HD3 LYS A 35 1.109 -13.209 0.550 1.00 0.00 H new ATOM 0 HE2 LYS A 35 3.428 -11.267 0.851 1.00 0.00 H new ATOM 0 HE3 LYS A 35 3.183 -12.441 -0.426 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 2.154 -10.855 -1.559 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 0.906 -10.855 -0.409 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 2.213 -9.784 -0.242 1.00 0.00 H new ATOM 493 N ALA A 36 2.382 -11.927 4.968 1.00 0.00 N ATOM 494 CA ALA A 36 3.235 -10.941 5.605 1.00 0.00 C ATOM 495 C ALA A 36 4.329 -10.518 4.641 1.00 0.00 C ATOM 496 O ALA A 36 4.880 -11.349 3.920 1.00 0.00 O ATOM 497 CB ALA A 36 3.831 -11.499 6.890 1.00 0.00 C ATOM 0 H ALA A 36 2.876 -12.750 4.623 1.00 0.00 H new ATOM 0 HA ALA A 36 2.638 -10.067 5.867 1.00 0.00 H new ATOM 0 HB1 ALA A 36 4.468 -10.745 7.353 1.00 0.00 H new ATOM 0 HB2 ALA A 36 3.028 -11.768 7.577 1.00 0.00 H new ATOM 0 HB3 ALA A 36 4.424 -12.384 6.661 1.00 0.00 H new ATOM 503 N CYS A 37 4.631 -9.228 4.609 1.00 0.00 N ATOM 504 CA CYS A 37 5.654 -8.719 3.703 1.00 0.00 C ATOM 505 C CYS A 37 6.657 -7.822 4.431 1.00 0.00 C ATOM 506 O CYS A 37 6.784 -6.637 4.109 1.00 0.00 O ATOM 507 CB CYS A 37 5.000 -7.942 2.561 1.00 0.00 C ATOM 508 SG CYS A 37 3.687 -8.859 1.693 1.00 0.00 S ATOM 0 H CYS A 37 4.188 -8.519 5.194 1.00 0.00 H new ATOM 0 HA CYS A 37 6.198 -9.574 3.302 1.00 0.00 H new ATOM 0 HB2 CYS A 37 4.581 -7.018 2.958 1.00 0.00 H new ATOM 0 HB3 CYS A 37 5.768 -7.660 1.841 1.00 0.00 H new ATOM 513 N PRO A 38 7.404 -8.367 5.411 1.00 0.00 N ATOM 514 CA PRO A 38 8.404 -7.611 6.162 1.00 0.00 C ATOM 515 C PRO A 38 9.707 -7.459 5.379 1.00 0.00 C ATOM 516 O PRO A 38 10.796 -7.561 5.936 1.00 0.00 O ATOM 517 CB PRO A 38 8.634 -8.456 7.430 1.00 0.00 C ATOM 518 CG PRO A 38 7.733 -9.647 7.309 1.00 0.00 C ATOM 519 CD PRO A 38 7.365 -9.761 5.859 1.00 0.00 C ATOM 0 HA PRO A 38 8.070 -6.596 6.376 1.00 0.00 H new ATOM 0 HB2 PRO A 38 9.677 -8.763 7.509 1.00 0.00 H new ATOM 0 HB3 PRO A 38 8.402 -7.882 8.327 1.00 0.00 H new ATOM 0 HG2 PRO A 38 8.237 -10.550 7.653 1.00 0.00 H new ATOM 0 HG3 PRO A 38 6.843 -9.524 7.926 1.00 0.00 H new ATOM 0 HD2 PRO A 38 8.071 -10.384 5.309 1.00 0.00 H new ATOM 0 HD3 PRO A 38 6.378 -10.203 5.724 1.00 0.00 H new ATOM 527 N ARG A 39 9.577 -7.216 4.078 1.00 0.00 N ATOM 528 CA ARG A 39 10.730 -7.046 3.206 1.00 0.00 C ATOM 529 C ARG A 39 11.482 -5.771 3.562 1.00 0.00 C ATOM 530 O ARG A 39 12.668 -5.808 3.882 1.00 0.00 O ATOM 531 CB ARG A 39 10.283 -6.997 1.739 1.00 0.00 C ATOM 532 CG ARG A 39 11.390 -6.590 0.776 1.00 0.00 C ATOM 533 CD ARG A 39 10.918 -6.588 -0.673 1.00 0.00 C ATOM 534 NE ARG A 39 9.814 -5.649 -0.923 1.00 0.00 N ATOM 535 CZ ARG A 39 9.907 -4.311 -0.836 1.00 0.00 C ATOM 536 NH1 ARG A 39 11.037 -3.728 -0.456 1.00 0.00 N ATOM 537 NH2 ARG A 39 8.859 -3.555 -1.134 1.00 0.00 N ATOM 0 H ARG A 39 8.678 -7.132 3.604 1.00 0.00 H new ATOM 0 HA ARG A 39 11.397 -7.897 3.345 1.00 0.00 H new ATOM 0 HB2 ARG A 39 9.905 -7.978 1.451 1.00 0.00 H new ATOM 0 HB3 ARG A 39 9.454 -6.295 1.644 1.00 0.00 H new ATOM 0 HG2 ARG A 39 11.752 -5.596 1.040 1.00 0.00 H new ATOM 0 HG3 ARG A 39 12.232 -7.275 0.882 1.00 0.00 H new ATOM 0 HD2 ARG A 39 11.757 -6.333 -1.321 1.00 0.00 H new ATOM 0 HD3 ARG A 39 10.599 -7.594 -0.946 1.00 0.00 H new ATOM 0 HE ARG A 39 8.909 -6.043 -1.182 1.00 0.00 H new ATOM 0 HH11 ARG A 39 11.852 -4.297 -0.225 1.00 0.00 H new ATOM 0 HH12 ARG A 39 11.091 -2.711 -0.395 1.00 0.00 H new ATOM 0 HH21 ARG A 39 7.984 -3.989 -1.429 1.00 0.00 H new ATOM 0 HH22 ARG A 39 8.928 -2.539 -1.069 1.00 0.00 H new ATOM 550 N ASN A 40 10.766 -4.654 3.501 1.00 0.00 N ATOM 551 CA ASN A 40 11.321 -3.341 3.808 1.00 0.00 C ATOM 552 C ASN A 40 10.282 -2.283 3.474 1.00 0.00 C ATOM 553 O ASN A 40 9.420 -2.509 2.621 1.00 0.00 O ATOM 554 CB ASN A 40 12.603 -3.074 3.005 1.00 0.00 C ATOM 555 CG ASN A 40 13.523 -2.077 3.685 1.00 0.00 C ATOM 556 OD1 ASN A 40 13.153 -0.932 3.934 1.00 0.00 O ATOM 557 ND2 ASN A 40 14.733 -2.512 4.000 1.00 0.00 N ATOM 0 H ASN A 40 9.781 -4.634 3.236 1.00 0.00 H new ATOM 0 HA ASN A 40 11.576 -3.307 4.867 1.00 0.00 H new ATOM 0 HB2 ASN A 40 13.137 -4.013 2.858 1.00 0.00 H new ATOM 0 HB3 ASN A 40 12.336 -2.700 2.016 1.00 0.00 H new ATOM 0 HD21 ASN A 40 15.394 -1.890 4.465 1.00 0.00 H new ATOM 0 HD22 ASN A 40 15.005 -3.470 3.777 1.00 0.00 H new ATOM 564 N ALA A 41 10.362 -1.141 4.130 1.00 0.00 N ATOM 565 CA ALA A 41 9.432 -0.060 3.874 1.00 0.00 C ATOM 566 C ALA A 41 9.846 0.681 2.612 1.00 0.00 C ATOM 567 O ALA A 41 10.982 1.143 2.503 1.00 0.00 O ATOM 568 CB ALA A 41 9.377 0.889 5.061 1.00 0.00 C ATOM 0 H ALA A 41 11.062 -0.939 4.844 1.00 0.00 H new ATOM 0 HA ALA A 41 8.434 -0.475 3.729 1.00 0.00 H new ATOM 0 HB1 ALA A 41 8.673 1.694 4.851 1.00 0.00 H new ATOM 0 HB2 ALA A 41 9.051 0.345 5.947 1.00 0.00 H new ATOM 0 HB3 ALA A 41 10.367 1.309 5.237 1.00 0.00 H new ATOM 574 N ASP A 42 8.931 0.798 1.666 1.00 0.00 N ATOM 575 CA ASP A 42 9.223 1.486 0.419 1.00 0.00 C ATOM 576 C ASP A 42 9.183 2.988 0.633 1.00 0.00 C ATOM 577 O ASP A 42 8.167 3.526 1.071 1.00 0.00 O ATOM 578 CB ASP A 42 8.213 1.116 -0.678 1.00 0.00 C ATOM 579 CG ASP A 42 8.434 -0.256 -1.292 1.00 0.00 C ATOM 580 OD1 ASP A 42 9.346 -0.982 -0.849 1.00 0.00 O ATOM 581 OD2 ASP A 42 7.685 -0.609 -2.233 1.00 0.00 O ATOM 0 H ASP A 42 7.983 0.428 1.736 1.00 0.00 H new ATOM 0 HA ASP A 42 10.218 1.176 0.099 1.00 0.00 H new ATOM 0 HB2 ASP A 42 7.208 1.156 -0.259 1.00 0.00 H new ATOM 0 HB3 ASP A 42 8.260 1.866 -1.467 1.00 0.00 H new ATOM 586 N PRO A 43 10.283 3.690 0.313 1.00 0.00 N ATOM 587 CA PRO A 43 10.365 5.149 0.453 1.00 0.00 C ATOM 588 C PRO A 43 9.326 5.834 -0.423 1.00 0.00 C ATOM 589 O PRO A 43 8.889 6.948 -0.155 1.00 0.00 O ATOM 590 CB PRO A 43 11.782 5.488 -0.025 1.00 0.00 C ATOM 591 CG PRO A 43 12.535 4.203 0.046 1.00 0.00 C ATOM 592 CD PRO A 43 11.530 3.120 -0.223 1.00 0.00 C ATOM 0 HA PRO A 43 10.173 5.484 1.472 1.00 0.00 H new ATOM 0 HB2 PRO A 43 11.771 5.883 -1.041 1.00 0.00 H new ATOM 0 HB3 PRO A 43 12.240 6.248 0.608 1.00 0.00 H new ATOM 0 HG2 PRO A 43 13.339 4.181 -0.689 1.00 0.00 H new ATOM 0 HG3 PRO A 43 12.995 4.074 1.026 1.00 0.00 H new ATOM 0 HD2 PRO A 43 11.449 2.899 -1.287 1.00 0.00 H new ATOM 0 HD3 PRO A 43 11.796 2.188 0.276 1.00 0.00 H new ATOM 600 N ARG A 44 8.944 5.115 -1.467 1.00 0.00 N ATOM 601 CA ARG A 44 7.956 5.562 -2.435 1.00 0.00 C ATOM 602 C ARG A 44 6.579 5.724 -1.787 1.00 0.00 C ATOM 603 O ARG A 44 5.764 6.524 -2.233 1.00 0.00 O ATOM 604 CB ARG A 44 7.900 4.531 -3.565 1.00 0.00 C ATOM 605 CG ARG A 44 6.978 4.886 -4.718 1.00 0.00 C ATOM 606 CD ARG A 44 6.938 3.775 -5.766 1.00 0.00 C ATOM 607 NE ARG A 44 6.256 2.563 -5.285 1.00 0.00 N ATOM 608 CZ ARG A 44 6.830 1.588 -4.563 1.00 0.00 C ATOM 609 NH1 ARG A 44 8.144 1.567 -4.371 1.00 0.00 N ATOM 610 NH2 ARG A 44 6.094 0.600 -4.072 1.00 0.00 N ATOM 0 H ARG A 44 9.319 4.188 -1.668 1.00 0.00 H new ATOM 0 HA ARG A 44 8.242 6.538 -2.827 1.00 0.00 H new ATOM 0 HB2 ARG A 44 8.907 4.389 -3.956 1.00 0.00 H new ATOM 0 HB3 ARG A 44 7.583 3.575 -3.148 1.00 0.00 H new ATOM 0 HG2 ARG A 44 5.972 5.066 -4.339 1.00 0.00 H new ATOM 0 HG3 ARG A 44 7.314 5.813 -5.182 1.00 0.00 H new ATOM 0 HD2 ARG A 44 6.431 4.142 -6.659 1.00 0.00 H new ATOM 0 HD3 ARG A 44 7.957 3.521 -6.059 1.00 0.00 H new ATOM 0 HE ARG A 44 5.269 2.455 -5.519 1.00 0.00 H new ATOM 0 HH11 ARG A 44 8.730 2.298 -4.774 1.00 0.00 H new ATOM 0 HH12 ARG A 44 8.567 0.820 -3.820 1.00 0.00 H new ATOM 0 HH21 ARG A 44 5.089 0.580 -4.243 1.00 0.00 H new ATOM 0 HH22 ARG A 44 6.533 -0.139 -3.524 1.00 0.00 H new ATOM 623 N ILE A 45 6.319 4.949 -0.742 1.00 0.00 N ATOM 624 CA ILE A 45 5.038 5.010 -0.052 1.00 0.00 C ATOM 625 C ILE A 45 4.983 6.199 0.908 1.00 0.00 C ATOM 626 O ILE A 45 5.553 6.148 2.000 1.00 0.00 O ATOM 627 CB ILE A 45 4.763 3.718 0.752 1.00 0.00 C ATOM 628 CG1 ILE A 45 4.905 2.477 -0.136 1.00 0.00 C ATOM 629 CG2 ILE A 45 3.376 3.769 1.379 1.00 0.00 C ATOM 630 CD1 ILE A 45 3.870 2.380 -1.235 1.00 0.00 C ATOM 0 H ILE A 45 6.977 4.272 -0.355 1.00 0.00 H new ATOM 0 HA ILE A 45 4.276 5.124 -0.823 1.00 0.00 H new ATOM 0 HB ILE A 45 5.504 3.649 1.548 1.00 0.00 H new ATOM 0 HG12 ILE A 45 5.898 2.478 -0.586 1.00 0.00 H new ATOM 0 HG13 ILE A 45 4.839 1.587 0.490 1.00 0.00 H new ATOM 0 HG21 ILE A 45 3.197 2.853 1.942 1.00 0.00 H new ATOM 0 HG22 ILE A 45 3.311 4.625 2.050 1.00 0.00 H new ATOM 0 HG23 ILE A 45 2.625 3.865 0.595 1.00 0.00 H new ATOM 0 HD11 ILE A 45 4.041 1.474 -1.817 1.00 0.00 H new ATOM 0 HD12 ILE A 45 2.874 2.346 -0.794 1.00 0.00 H new ATOM 0 HD13 ILE A 45 3.949 3.250 -1.887 1.00 0.00 H new ATOM 642 N ALA A 46 4.296 7.261 0.511 1.00 0.00 N ATOM 643 CA ALA A 46 4.172 8.428 1.366 1.00 0.00 C ATOM 644 C ALA A 46 2.953 8.300 2.267 1.00 0.00 C ATOM 645 O ALA A 46 3.047 8.463 3.483 1.00 0.00 O ATOM 646 CB ALA A 46 4.084 9.697 0.542 1.00 0.00 C ATOM 0 H ALA A 46 3.821 7.337 -0.389 1.00 0.00 H new ATOM 0 HA ALA A 46 5.065 8.486 1.989 1.00 0.00 H new ATOM 0 HB1 ALA A 46 3.992 10.556 1.206 1.00 0.00 H new ATOM 0 HB2 ALA A 46 4.985 9.801 -0.063 1.00 0.00 H new ATOM 0 HB3 ALA A 46 3.212 9.647 -0.110 1.00 0.00 H new ATOM 652 N TYR A 47 1.803 8.004 1.673 1.00 0.00 N ATOM 653 CA TYR A 47 0.573 7.864 2.443 1.00 0.00 C ATOM 654 C TYR A 47 -0.431 6.985 1.711 1.00 0.00 C ATOM 655 O TYR A 47 -0.411 6.899 0.487 1.00 0.00 O ATOM 656 CB TYR A 47 -0.036 9.246 2.734 1.00 0.00 C ATOM 657 CG TYR A 47 -0.388 10.045 1.494 1.00 0.00 C ATOM 658 CD1 TYR A 47 -1.547 9.781 0.771 1.00 0.00 C ATOM 659 CD2 TYR A 47 0.447 11.059 1.041 1.00 0.00 C ATOM 660 CE1 TYR A 47 -1.862 10.500 -0.362 1.00 0.00 C ATOM 661 CE2 TYR A 47 0.136 11.785 -0.092 1.00 0.00 C ATOM 662 CZ TYR A 47 -1.018 11.501 -0.790 1.00 0.00 C ATOM 663 OH TYR A 47 -1.327 12.219 -1.919 1.00 0.00 O ATOM 0 H TYR A 47 1.696 7.857 0.669 1.00 0.00 H new ATOM 0 HA TYR A 47 0.818 7.382 3.390 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -0.936 9.115 3.335 1.00 0.00 H new ATOM 0 HB3 TYR A 47 0.668 9.821 3.335 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -2.212 8.998 1.104 1.00 0.00 H new ATOM 0 HD2 TYR A 47 1.354 11.283 1.583 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -2.766 10.280 -0.911 1.00 0.00 H new ATOM 0 HE2 TYR A 47 0.794 12.572 -0.430 1.00 0.00 H new ATOM 0 HH TYR A 47 -0.629 12.888 -2.083 1.00 0.00 H new ATOM 673 N GLY A 48 -1.309 6.338 2.464 1.00 0.00 N ATOM 674 CA GLY A 48 -2.311 5.484 1.865 1.00 0.00 C ATOM 675 C GLY A 48 -3.692 5.774 2.411 1.00 0.00 C ATOM 676 O GLY A 48 -3.885 5.823 3.625 1.00 0.00 O ATOM 0 H GLY A 48 -1.344 6.390 3.482 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -2.310 5.625 0.784 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -2.058 4.440 2.051 1.00 0.00 H new ATOM 680 N ILE A 49 -4.650 5.975 1.520 1.00 0.00 N ATOM 681 CA ILE A 49 -6.018 6.270 1.922 1.00 0.00 C ATOM 682 C ILE A 49 -6.877 5.012 1.872 1.00 0.00 C ATOM 683 O ILE A 49 -7.040 4.399 0.813 1.00 0.00 O ATOM 684 CB ILE A 49 -6.649 7.353 1.018 1.00 0.00 C ATOM 685 CG1 ILE A 49 -5.781 8.617 1.003 1.00 0.00 C ATOM 686 CG2 ILE A 49 -8.064 7.685 1.483 1.00 0.00 C ATOM 687 CD1 ILE A 49 -5.624 9.269 2.362 1.00 0.00 C ATOM 0 H ILE A 49 -4.506 5.939 0.511 1.00 0.00 H new ATOM 0 HA ILE A 49 -5.981 6.644 2.945 1.00 0.00 H new ATOM 0 HB ILE A 49 -6.703 6.960 0.003 1.00 0.00 H new ATOM 0 HG12 ILE A 49 -4.794 8.364 0.616 1.00 0.00 H new ATOM 0 HG13 ILE A 49 -6.219 9.338 0.313 1.00 0.00 H new ATOM 0 HG21 ILE A 49 -8.490 8.449 0.833 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -8.681 6.787 1.441 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -8.033 8.056 2.508 1.00 0.00 H new ATOM 0 HD11 ILE A 49 -4.997 10.156 2.270 1.00 0.00 H new ATOM 0 HD12 ILE A 49 -6.604 9.555 2.744 1.00 0.00 H new ATOM 0 HD13 ILE A 49 -5.157 8.565 3.051 1.00 0.00 H new ATOM 699 N CYS A 50 -7.429 4.637 3.013 1.00 0.00 N ATOM 700 CA CYS A 50 -8.281 3.462 3.098 1.00 0.00 C ATOM 701 C CYS A 50 -9.750 3.864 3.018 1.00 0.00 C ATOM 702 O CYS A 50 -10.199 4.739 3.757 1.00 0.00 O ATOM 703 CB CYS A 50 -8.016 2.702 4.399 1.00 0.00 C ATOM 704 SG CYS A 50 -6.331 2.021 4.538 1.00 0.00 S ATOM 0 H CYS A 50 -7.302 5.131 3.897 1.00 0.00 H new ATOM 0 HA CYS A 50 -8.049 2.808 2.257 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -8.196 3.371 5.240 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -8.734 1.886 4.482 1.00 0.00 H new ATOM 709 N PRO A 51 -10.517 3.236 2.116 1.00 0.00 N ATOM 710 CA PRO A 51 -11.939 3.533 1.947 1.00 0.00 C ATOM 711 C PRO A 51 -12.795 2.898 3.043 1.00 0.00 C ATOM 712 O PRO A 51 -12.589 1.741 3.410 1.00 0.00 O ATOM 713 CB PRO A 51 -12.260 2.918 0.586 1.00 0.00 C ATOM 714 CG PRO A 51 -11.304 1.781 0.448 1.00 0.00 C ATOM 715 CD PRO A 51 -10.056 2.184 1.192 1.00 0.00 C ATOM 0 HA PRO A 51 -12.150 4.601 2.008 1.00 0.00 H new ATOM 0 HB2 PRO A 51 -13.293 2.574 0.541 1.00 0.00 H new ATOM 0 HB3 PRO A 51 -12.130 3.644 -0.217 1.00 0.00 H new ATOM 0 HG2 PRO A 51 -11.726 0.866 0.864 1.00 0.00 H new ATOM 0 HG3 PRO A 51 -11.084 1.583 -0.601 1.00 0.00 H new ATOM 0 HD2 PRO A 51 -9.623 1.341 1.731 1.00 0.00 H new ATOM 0 HD3 PRO A 51 -9.289 2.557 0.513 1.00 0.00 H new ATOM 723 N LEU A 52 -13.753 3.656 3.555 1.00 0.00 N ATOM 724 CA LEU A 52 -14.640 3.170 4.602 1.00 0.00 C ATOM 725 C LEU A 52 -15.901 4.021 4.649 1.00 0.00 C ATOM 726 O LEU A 52 -15.851 5.223 4.376 1.00 0.00 O ATOM 727 CB LEU A 52 -13.948 3.172 5.978 1.00 0.00 C ATOM 728 CG LEU A 52 -13.724 4.545 6.627 1.00 0.00 C ATOM 729 CD1 LEU A 52 -13.378 4.379 8.098 1.00 0.00 C ATOM 730 CD2 LEU A 52 -12.620 5.317 5.919 1.00 0.00 C ATOM 0 H LEU A 52 -13.937 4.615 3.261 1.00 0.00 H new ATOM 0 HA LEU A 52 -14.905 2.139 4.366 1.00 0.00 H new ATOM 0 HB2 LEU A 52 -14.542 2.564 6.660 1.00 0.00 H new ATOM 0 HB3 LEU A 52 -12.980 2.681 5.875 1.00 0.00 H new ATOM 0 HG LEU A 52 -14.649 5.114 6.536 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -13.221 5.359 8.548 1.00 0.00 H new ATOM 0 HD12 LEU A 52 -14.196 3.872 8.609 1.00 0.00 H new ATOM 0 HD13 LEU A 52 -12.468 3.787 8.193 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -12.485 6.285 6.402 1.00 0.00 H new ATOM 0 HD22 LEU A 52 -11.689 4.752 5.972 1.00 0.00 H new ATOM 0 HD23 LEU A 52 -12.894 5.468 4.875 1.00 0.00 H new ATOM 742 N ALA A 53 -17.019 3.392 4.982 1.00 0.00 N ATOM 743 CA ALA A 53 -18.302 4.068 5.063 1.00 0.00 C ATOM 744 C ALA A 53 -19.298 3.163 5.764 1.00 0.00 C ATOM 745 O ALA A 53 -18.932 1.996 6.026 1.00 0.00 O ATOM 746 CB ALA A 53 -18.805 4.440 3.674 1.00 0.00 C ATOM 747 OXT ALA A 53 -20.425 3.616 6.047 1.00 0.00 O ATOM 0 H ALA A 53 -17.060 2.397 5.204 1.00 0.00 H new ATOM 0 HA ALA A 53 -18.186 4.990 5.633 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -19.767 4.945 3.759 1.00 0.00 H new ATOM 0 HB2 ALA A 53 -18.087 5.105 3.193 1.00 0.00 H new ATOM 0 HB3 ALA A 53 -18.921 3.537 3.075 1.00 0.00 H new