USER MOD reduce.3.24.130724 H: found=0, std=0, add=367, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 361 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 32 THR OG1 : rot 180:sc= 0.0807 USER MOD Set 1.2: A 33 ASN : amide:sc= 0 X(o=0.081,f=0.081) USER MOD Set 2.1: A 28 SER OG : rot 30:sc=-0.00802 USER MOD Set 2.2: A 30 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS N :NH3+ 172:sc= 0 (180deg=-0.0105) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 TYR OH : rot 180:sc=-0.00516 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.0057 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -8.001 -4.689 3.763 1.00 0.00 N ATOM 2 CA LYS A 1 -8.837 -5.895 3.939 1.00 0.00 C ATOM 3 C LYS A 1 -10.232 -5.651 3.304 1.00 0.00 C ATOM 4 O LYS A 1 -10.881 -4.635 3.578 1.00 0.00 O ATOM 5 CB LYS A 1 -8.926 -6.251 5.448 1.00 0.00 C ATOM 6 CG LYS A 1 -9.514 -7.653 5.741 1.00 0.00 C ATOM 7 CD LYS A 1 -9.685 -7.992 7.236 1.00 0.00 C ATOM 8 CE LYS A 1 -10.863 -7.266 7.915 1.00 0.00 C ATOM 9 NZ LYS A 1 -11.010 -7.673 9.324 1.00 0.00 N ATOM 0 H1 LYS A 1 -7.118 -4.797 4.302 1.00 0.00 H new ATOM 0 H2 LYS A 1 -7.778 -4.565 2.755 1.00 0.00 H new ATOM 0 H3 LYS A 1 -8.518 -3.855 4.108 1.00 0.00 H new ATOM 0 HA LYS A 1 -8.389 -6.749 3.430 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -7.928 -6.191 5.882 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -9.538 -5.502 5.950 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -10.486 -7.731 5.253 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -8.867 -8.403 5.286 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -9.827 -9.068 7.340 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -8.765 -7.740 7.762 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -10.707 -6.189 7.861 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -11.785 -7.482 7.375 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -11.812 -7.166 9.750 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -11.183 -8.697 9.373 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -10.139 -7.444 9.844 1.00 0.00 H new ATOM 24 N LYS A 2 -10.697 -6.632 2.501 1.00 0.00 N ATOM 25 CA LYS A 2 -12.080 -6.694 1.935 1.00 0.00 C ATOM 26 C LYS A 2 -12.525 -5.424 1.143 1.00 0.00 C ATOM 27 O LYS A 2 -13.103 -4.493 1.712 1.00 0.00 O ATOM 28 CB LYS A 2 -13.136 -7.264 2.932 1.00 0.00 C ATOM 29 CG LYS A 2 -13.457 -6.467 4.220 1.00 0.00 C ATOM 30 CD LYS A 2 -14.521 -7.148 5.101 1.00 0.00 C ATOM 31 CE LYS A 2 -14.828 -6.347 6.379 1.00 0.00 C ATOM 32 NZ LYS A 2 -15.822 -7.035 7.222 1.00 0.00 N ATOM 0 H LYS A 2 -10.118 -7.422 2.217 1.00 0.00 H new ATOM 0 HA LYS A 2 -12.023 -7.447 1.149 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -14.069 -7.394 2.384 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -12.802 -8.257 3.234 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -12.542 -6.339 4.799 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -13.803 -5.470 3.947 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -15.438 -7.274 4.526 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -14.177 -8.145 5.375 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -13.909 -6.198 6.946 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -15.200 -5.358 6.110 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -16.006 -6.468 8.075 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -16.707 -7.155 6.688 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -15.456 -7.968 7.499 1.00 0.00 H new ATOM 45 N LYS A 3 -12.201 -5.389 -0.168 1.00 0.00 N ATOM 46 CA LYS A 3 -12.377 -4.201 -1.055 1.00 0.00 C ATOM 47 C LYS A 3 -11.435 -3.035 -0.620 1.00 0.00 C ATOM 48 O LYS A 3 -11.806 -2.206 0.215 1.00 0.00 O ATOM 49 CB LYS A 3 -13.867 -3.797 -1.260 1.00 0.00 C ATOM 50 CG LYS A 3 -14.109 -2.819 -2.432 1.00 0.00 C ATOM 51 CD LYS A 3 -15.598 -2.461 -2.625 1.00 0.00 C ATOM 52 CE LYS A 3 -15.887 -1.524 -3.816 1.00 0.00 C ATOM 53 NZ LYS A 3 -15.412 -0.143 -3.603 1.00 0.00 N ATOM 0 H LYS A 3 -11.804 -6.193 -0.654 1.00 0.00 H new ATOM 0 HA LYS A 3 -12.059 -4.486 -2.058 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -14.455 -4.699 -1.428 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -14.237 -3.342 -0.341 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -13.541 -1.905 -2.258 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -13.726 -3.261 -3.352 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -16.165 -3.382 -2.759 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -15.966 -1.991 -1.713 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -15.414 -1.929 -4.711 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -16.961 -1.506 -4.003 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -15.637 0.434 -4.438 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -15.881 0.260 -2.767 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -14.383 -0.149 -3.453 1.00 0.00 H new ATOM 66 N CYS A 4 -10.211 -3.030 -1.184 1.00 0.00 N ATOM 67 CA CYS A 4 -9.099 -2.092 -0.850 1.00 0.00 C ATOM 68 C CYS A 4 -8.672 -1.935 0.656 1.00 0.00 C ATOM 69 O CYS A 4 -9.327 -2.415 1.586 1.00 0.00 O ATOM 70 CB CYS A 4 -9.300 -0.773 -1.601 1.00 0.00 C ATOM 71 SG CYS A 4 -10.717 0.157 -0.994 1.00 0.00 S ATOM 0 H CYS A 4 -9.951 -3.698 -1.910 1.00 0.00 H new ATOM 0 HA CYS A 4 -8.198 -2.588 -1.212 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -8.401 -0.164 -1.505 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -9.433 -0.980 -2.663 1.00 0.00 H new ATOM 76 N ILE A 5 -7.514 -1.279 0.858 1.00 0.00 N ATOM 77 CA ILE A 5 -6.833 -1.119 2.174 1.00 0.00 C ATOM 78 C ILE A 5 -7.405 0.117 2.952 1.00 0.00 C ATOM 79 O ILE A 5 -7.938 -0.055 4.051 1.00 0.00 O ATOM 80 CB ILE A 5 -5.285 -1.088 1.872 1.00 0.00 C ATOM 81 CG1 ILE A 5 -4.687 -2.432 1.349 1.00 0.00 C ATOM 82 CG2 ILE A 5 -4.400 -0.518 2.988 1.00 0.00 C ATOM 83 CD1 ILE A 5 -4.562 -3.599 2.339 1.00 0.00 C ATOM 0 H ILE A 5 -7.006 -0.831 0.096 1.00 0.00 H new ATOM 0 HA ILE A 5 -7.022 -1.947 2.858 1.00 0.00 H new ATOM 0 HB ILE A 5 -5.255 -0.372 1.051 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -5.301 -2.768 0.513 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -3.694 -2.223 0.952 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -3.356 -0.544 2.674 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -4.691 0.512 3.193 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -4.523 -1.116 3.891 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -4.131 -4.462 1.832 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -3.917 -3.306 3.167 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -5.549 -3.859 2.722 1.00 0.00 H new ATOM 95 N ALA A 6 -7.259 1.340 2.392 1.00 0.00 N ATOM 96 CA ALA A 6 -7.700 2.630 2.997 1.00 0.00 C ATOM 97 C ALA A 6 -6.832 3.095 4.201 1.00 0.00 C ATOM 98 O ALA A 6 -7.322 3.229 5.328 1.00 0.00 O ATOM 99 CB ALA A 6 -9.225 2.701 3.249 1.00 0.00 C ATOM 0 H ALA A 6 -6.819 1.466 1.480 1.00 0.00 H new ATOM 0 HA ALA A 6 -7.510 3.381 2.230 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -9.476 3.666 3.690 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -9.756 2.585 2.304 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -9.519 1.903 3.931 1.00 0.00 H new ATOM 105 N LYS A 7 -5.530 3.336 3.941 1.00 0.00 N ATOM 106 CA LYS A 7 -4.539 3.732 4.973 1.00 0.00 C ATOM 107 C LYS A 7 -3.164 3.928 4.282 1.00 0.00 C ATOM 108 O LYS A 7 -2.677 3.046 3.563 1.00 0.00 O ATOM 109 CB LYS A 7 -4.371 2.768 6.200 1.00 0.00 C ATOM 110 CG LYS A 7 -4.384 1.247 5.952 1.00 0.00 C ATOM 111 CD LYS A 7 -4.166 0.401 7.226 1.00 0.00 C ATOM 112 CE LYS A 7 -4.219 -1.126 7.006 1.00 0.00 C ATOM 113 NZ LYS A 7 -5.571 -1.625 6.687 1.00 0.00 N ATOM 0 H LYS A 7 -5.131 3.262 3.005 1.00 0.00 H new ATOM 0 HA LYS A 7 -4.935 4.649 5.409 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -3.428 3.015 6.688 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -5.167 2.994 6.910 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -5.338 0.970 5.503 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -3.608 1.001 5.227 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -3.198 0.659 7.655 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -4.923 0.675 7.961 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -3.541 -1.393 6.196 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -3.857 -1.628 7.903 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -5.538 -2.656 6.551 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -6.218 -1.400 7.470 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -5.911 -1.172 5.815 1.00 0.00 H new ATOM 126 N ASP A 8 -2.505 5.069 4.584 1.00 0.00 N ATOM 127 CA ASP A 8 -1.068 5.282 4.262 1.00 0.00 C ATOM 128 C ASP A 8 -0.217 4.290 5.086 1.00 0.00 C ATOM 129 O ASP A 8 -0.315 4.233 6.317 1.00 0.00 O ATOM 130 CB ASP A 8 -0.512 6.711 4.545 1.00 0.00 C ATOM 131 CG ASP A 8 -0.948 7.443 5.827 1.00 0.00 C ATOM 132 OD1 ASP A 8 -0.326 7.386 6.887 1.00 0.00 O ATOM 133 OD2 ASP A 8 -2.102 8.162 5.646 1.00 0.00 O ATOM 0 H ASP A 8 -2.944 5.862 5.052 1.00 0.00 H new ATOM 0 HA ASP A 8 -1.000 5.130 3.185 1.00 0.00 H new ATOM 0 HB2 ASP A 8 0.576 6.644 4.559 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -0.782 7.342 3.698 1.00 0.00 H new ATOM 139 N TYR A 9 0.659 3.566 4.381 1.00 0.00 N ATOM 140 CA TYR A 9 1.589 2.589 4.968 1.00 0.00 C ATOM 141 C TYR A 9 0.841 1.282 5.444 1.00 0.00 C ATOM 142 O TYR A 9 1.121 0.748 6.522 1.00 0.00 O ATOM 143 CB TYR A 9 2.549 3.153 6.063 1.00 0.00 C ATOM 144 CG TYR A 9 3.192 4.541 5.872 1.00 0.00 C ATOM 145 CD1 TYR A 9 4.372 4.666 5.139 1.00 0.00 C ATOM 146 CD2 TYR A 9 2.634 5.679 6.472 1.00 0.00 C ATOM 147 CE1 TYR A 9 5.030 5.891 5.072 1.00 0.00 C ATOM 148 CE2 TYR A 9 3.272 6.910 6.372 1.00 0.00 C ATOM 149 CZ TYR A 9 4.487 7.010 5.702 1.00 0.00 C ATOM 150 OH TYR A 9 5.120 8.223 5.618 1.00 0.00 O ATOM 0 H TYR A 9 0.745 3.642 3.367 1.00 0.00 H new ATOM 0 HA TYR A 9 2.256 2.321 4.149 1.00 0.00 H new ATOM 0 HB2 TYR A 9 1.995 3.177 7.001 1.00 0.00 H new ATOM 0 HB3 TYR A 9 3.358 2.434 6.189 1.00 0.00 H new ATOM 0 HD1 TYR A 9 4.777 3.809 4.621 1.00 0.00 H new ATOM 0 HD2 TYR A 9 1.704 5.599 7.015 1.00 0.00 H new ATOM 0 HE1 TYR A 9 5.961 5.975 4.532 1.00 0.00 H new ATOM 0 HE2 TYR A 9 2.825 7.788 6.814 1.00 0.00 H new ATOM 0 HH TYR A 9 4.606 8.895 6.113 1.00 0.00 H new ATOM 160 N GLY A 10 -0.148 0.795 4.667 1.00 0.00 N ATOM 161 CA GLY A 10 -0.988 -0.368 5.046 1.00 0.00 C ATOM 162 C GLY A 10 -0.356 -1.671 4.526 1.00 0.00 C ATOM 163 O GLY A 10 0.118 -1.709 3.397 1.00 0.00 O ATOM 0 H GLY A 10 -0.389 1.194 3.760 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -1.092 -0.413 6.130 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -1.990 -0.252 4.634 1.00 0.00 H new ATOM 167 N ARG A 11 -0.302 -2.699 5.385 1.00 0.00 N ATOM 168 CA ARG A 11 0.501 -3.941 5.246 1.00 0.00 C ATOM 169 C ARG A 11 -0.118 -4.951 4.240 1.00 0.00 C ATOM 170 O ARG A 11 -0.603 -6.055 4.502 1.00 0.00 O ATOM 171 CB ARG A 11 0.749 -4.579 6.647 1.00 0.00 C ATOM 172 CG ARG A 11 1.864 -3.976 7.535 1.00 0.00 C ATOM 173 CD ARG A 11 1.673 -2.507 7.958 1.00 0.00 C ATOM 174 NE ARG A 11 2.691 -2.110 8.980 1.00 0.00 N ATOM 175 CZ ARG A 11 2.822 -1.036 9.654 1.00 0.00 C ATOM 176 NH1 ARG A 11 1.988 -0.006 9.550 1.00 0.00 N ATOM 177 NH2 ARG A 11 3.836 -0.940 10.493 1.00 0.00 N ATOM 0 H ARG A 11 -0.846 -2.694 6.248 1.00 0.00 H new ATOM 0 HA ARG A 11 1.465 -3.665 4.820 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -0.186 -4.530 7.206 1.00 0.00 H new ATOM 0 HB3 ARG A 11 0.976 -5.635 6.497 1.00 0.00 H new ATOM 0 HG2 ARG A 11 1.952 -4.584 8.436 1.00 0.00 H new ATOM 0 HG3 ARG A 11 2.811 -4.059 7.001 1.00 0.00 H new ATOM 0 HD2 ARG A 11 1.756 -1.859 7.085 1.00 0.00 H new ATOM 0 HD3 ARG A 11 0.671 -2.368 8.364 1.00 0.00 H new ATOM 0 HE ARG A 11 3.400 -2.818 9.169 1.00 0.00 H new ATOM 0 HH11 ARG A 11 1.198 -0.053 8.907 1.00 0.00 H new ATOM 0 HH12 ARG A 11 2.139 0.831 10.113 1.00 0.00 H new ATOM 0 HH21 ARG A 11 4.492 -1.715 10.590 1.00 0.00 H new ATOM 0 HH22 ARG A 11 3.963 -0.091 11.044 1.00 0.00 H new ATOM 190 N CYS A 12 0.077 -4.449 3.045 1.00 0.00 N ATOM 191 CA CYS A 12 -0.480 -4.977 1.769 1.00 0.00 C ATOM 192 C CYS A 12 0.196 -6.288 1.270 1.00 0.00 C ATOM 193 O CYS A 12 1.091 -6.854 1.905 1.00 0.00 O ATOM 194 CB CYS A 12 -0.316 -3.844 0.742 1.00 0.00 C ATOM 195 SG CYS A 12 1.393 -3.750 0.208 1.00 0.00 S ATOM 0 H CYS A 12 0.653 -3.620 2.901 1.00 0.00 H new ATOM 0 HA CYS A 12 -1.522 -5.261 1.919 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -0.965 -4.021 -0.115 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -0.622 -2.895 1.182 1.00 0.00 H new ATOM 200 N LYS A 13 -0.262 -6.748 0.100 1.00 0.00 N ATOM 201 CA LYS A 13 0.439 -7.801 -0.680 1.00 0.00 C ATOM 202 C LYS A 13 0.119 -7.645 -2.195 1.00 0.00 C ATOM 203 O LYS A 13 -0.932 -7.134 -2.602 1.00 0.00 O ATOM 204 CB LYS A 13 0.230 -9.252 -0.158 1.00 0.00 C ATOM 205 CG LYS A 13 -1.201 -9.818 -0.184 1.00 0.00 C ATOM 206 CD LYS A 13 -1.221 -11.354 -0.080 1.00 0.00 C ATOM 207 CE LYS A 13 -2.599 -11.935 0.280 1.00 0.00 C ATOM 208 NZ LYS A 13 -2.561 -13.407 0.338 1.00 0.00 N ATOM 0 H LYS A 13 -1.119 -6.412 -0.338 1.00 0.00 H new ATOM 0 HA LYS A 13 1.506 -7.638 -0.531 1.00 0.00 H new ATOM 0 HB2 LYS A 13 0.865 -9.915 -0.746 1.00 0.00 H new ATOM 0 HB3 LYS A 13 0.590 -9.295 0.870 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -1.773 -9.392 0.640 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -1.694 -9.512 -1.106 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -0.896 -11.777 -1.030 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -0.497 -11.667 0.673 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -2.923 -11.539 1.243 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -3.334 -11.617 -0.459 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -3.505 -13.769 0.583 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -2.275 -13.784 -0.588 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -1.876 -13.708 1.060 1.00 0.00 H new ATOM 221 N TRP A 14 1.055 -8.143 -3.023 1.00 0.00 N ATOM 222 CA TRP A 14 0.842 -8.300 -4.487 1.00 0.00 C ATOM 223 C TRP A 14 0.269 -9.733 -4.674 1.00 0.00 C ATOM 224 O TRP A 14 0.951 -10.743 -4.463 1.00 0.00 O ATOM 225 CB TRP A 14 2.148 -8.038 -5.279 1.00 0.00 C ATOM 226 CG TRP A 14 2.599 -6.572 -5.476 1.00 0.00 C ATOM 227 CD1 TRP A 14 1.931 -5.360 -5.133 1.00 0.00 C ATOM 228 CD2 TRP A 14 3.772 -6.169 -6.100 1.00 0.00 C ATOM 229 NE1 TRP A 14 2.641 -4.232 -5.580 1.00 0.00 N ATOM 230 CE2 TRP A 14 3.789 -4.752 -6.146 1.00 0.00 C ATOM 231 CE3 TRP A 14 4.861 -6.914 -6.626 1.00 0.00 C ATOM 232 CZ2 TRP A 14 4.898 -4.070 -6.701 1.00 0.00 C ATOM 233 CZ3 TRP A 14 5.941 -6.220 -7.172 1.00 0.00 C ATOM 234 CH2 TRP A 14 5.960 -4.820 -7.208 1.00 0.00 C ATOM 0 H TRP A 14 1.976 -8.448 -2.707 1.00 0.00 H new ATOM 0 HA TRP A 14 0.142 -7.566 -4.887 1.00 0.00 H new ATOM 0 HB2 TRP A 14 2.955 -8.570 -4.776 1.00 0.00 H new ATOM 0 HB3 TRP A 14 2.036 -8.488 -6.266 1.00 0.00 H new ATOM 0 HD1 TRP A 14 0.995 -5.314 -4.596 1.00 0.00 H new ATOM 0 HE1 TRP A 14 2.370 -3.252 -5.504 1.00 0.00 H new ATOM 0 HE3 TRP A 14 4.853 -7.994 -6.604 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 4.922 -2.991 -6.732 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 6.777 -6.772 -7.574 1.00 0.00 H new ATOM 0 HH2 TRP A 14 6.812 -4.312 -7.636 1.00 0.00 H new ATOM 245 N GLY A 15 -1.022 -9.767 -5.025 1.00 0.00 N ATOM 246 CA GLY A 15 -1.861 -10.990 -4.974 1.00 0.00 C ATOM 247 C GLY A 15 -2.845 -11.017 -3.766 1.00 0.00 C ATOM 248 O GLY A 15 -3.069 -12.081 -3.184 1.00 0.00 O ATOM 0 H GLY A 15 -1.526 -8.945 -5.356 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -2.432 -11.069 -5.899 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -1.212 -11.865 -4.924 1.00 0.00 H new ATOM 252 N GLY A 16 -3.443 -9.859 -3.430 1.00 0.00 N ATOM 253 CA GLY A 16 -4.362 -9.690 -2.291 1.00 0.00 C ATOM 254 C GLY A 16 -5.379 -8.591 -2.612 1.00 0.00 C ATOM 255 O GLY A 16 -5.883 -8.424 -3.729 1.00 0.00 O ATOM 0 H GLY A 16 -3.297 -8.997 -3.955 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -4.878 -10.628 -2.084 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -3.801 -9.430 -1.393 1.00 0.00 H new ATOM 259 N THR A 17 -5.617 -7.815 -1.559 1.00 0.00 N ATOM 260 CA THR A 17 -6.335 -6.509 -1.646 1.00 0.00 C ATOM 261 C THR A 17 -5.411 -5.466 -2.387 1.00 0.00 C ATOM 262 O THR A 17 -4.199 -5.489 -2.129 1.00 0.00 O ATOM 263 CB THR A 17 -6.760 -5.931 -0.246 1.00 0.00 C ATOM 264 OG1 THR A 17 -6.756 -6.892 0.808 1.00 0.00 O ATOM 265 CG2 THR A 17 -8.137 -5.289 -0.271 1.00 0.00 C ATOM 0 H THR A 17 -5.325 -8.057 -0.612 1.00 0.00 H new ATOM 0 HA THR A 17 -7.257 -6.687 -2.200 1.00 0.00 H new ATOM 0 HB THR A 17 -5.994 -5.183 -0.043 1.00 0.00 H new ATOM 0 HG1 THR A 17 -7.028 -6.461 1.645 1.00 0.00 H new ATOM 0 HG21 THR A 17 -8.379 -4.907 0.721 1.00 0.00 H new ATOM 0 HG22 THR A 17 -8.142 -4.467 -0.987 1.00 0.00 H new ATOM 0 HG23 THR A 17 -8.879 -6.031 -0.565 1.00 0.00 H new ATOM 273 N PRO A 18 -5.891 -4.521 -3.250 1.00 0.00 N ATOM 274 CA PRO A 18 -5.050 -3.421 -3.817 1.00 0.00 C ATOM 275 C PRO A 18 -4.591 -2.410 -2.711 1.00 0.00 C ATOM 276 O PRO A 18 -3.998 -2.783 -1.696 1.00 0.00 O ATOM 277 CB PRO A 18 -5.996 -2.915 -4.945 1.00 0.00 C ATOM 278 CG PRO A 18 -7.369 -3.046 -4.293 1.00 0.00 C ATOM 279 CD PRO A 18 -7.291 -4.460 -3.732 1.00 0.00 C ATOM 0 HA PRO A 18 -4.071 -3.683 -4.219 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -5.777 -1.886 -5.230 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -5.914 -3.520 -5.848 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -7.528 -2.301 -3.513 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -8.180 -2.932 -5.013 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -8.008 -4.620 -2.926 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -7.494 -5.213 -4.493 1.00 0.00 H new ATOM 287 N CYS A 19 -4.842 -1.133 -2.965 1.00 0.00 N ATOM 288 CA CYS A 19 -4.771 -0.059 -1.950 1.00 0.00 C ATOM 289 C CYS A 19 -5.808 1.029 -2.347 1.00 0.00 C ATOM 290 O CYS A 19 -6.020 1.328 -3.531 1.00 0.00 O ATOM 291 CB CYS A 19 -3.396 0.598 -1.751 1.00 0.00 C ATOM 292 SG CYS A 19 -1.994 -0.529 -1.572 1.00 0.00 S ATOM 0 H CYS A 19 -5.105 -0.796 -3.891 1.00 0.00 H new ATOM 0 HA CYS A 19 -4.983 -0.533 -0.992 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -3.203 1.253 -2.600 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -3.443 1.230 -0.864 1.00 0.00 H new ATOM 297 N CYS A 20 -6.457 1.622 -1.333 1.00 0.00 N ATOM 298 CA CYS A 20 -7.631 2.518 -1.552 1.00 0.00 C ATOM 299 C CYS A 20 -7.209 4.018 -1.652 1.00 0.00 C ATOM 300 O CYS A 20 -7.403 4.652 -2.692 1.00 0.00 O ATOM 301 CB CYS A 20 -8.752 2.328 -0.501 1.00 0.00 C ATOM 302 SG CYS A 20 -10.308 2.059 -1.352 1.00 0.00 S ATOM 0 H CYS A 20 -6.199 1.506 -0.353 1.00 0.00 H new ATOM 0 HA CYS A 20 -8.050 2.218 -2.512 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -8.524 1.480 0.144 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -8.820 3.207 0.140 1.00 0.00 H new ATOM 307 N ARG A 21 -6.668 4.563 -0.539 1.00 0.00 N ATOM 308 CA ARG A 21 -6.334 5.998 -0.366 1.00 0.00 C ATOM 309 C ARG A 21 -4.974 6.030 0.390 1.00 0.00 C ATOM 310 O ARG A 21 -4.903 5.945 1.621 1.00 0.00 O ATOM 311 CB ARG A 21 -7.473 6.807 0.320 1.00 0.00 C ATOM 312 CG ARG A 21 -8.106 6.240 1.621 1.00 0.00 C ATOM 313 CD ARG A 21 -9.048 7.211 2.359 1.00 0.00 C ATOM 314 NE ARG A 21 -8.318 8.345 2.983 1.00 0.00 N ATOM 315 CZ ARG A 21 -8.906 9.386 3.603 1.00 0.00 C ATOM 316 NH1 ARG A 21 -10.223 9.522 3.742 1.00 0.00 N ATOM 317 NH2 ARG A 21 -8.129 10.329 4.104 1.00 0.00 N ATOM 0 H ARG A 21 -6.445 4.005 0.285 1.00 0.00 H new ATOM 0 HA ARG A 21 -6.235 6.504 -1.326 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -7.084 7.800 0.546 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -8.273 6.936 -0.409 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -8.661 5.335 1.374 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -7.305 5.947 2.300 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -9.786 7.600 1.658 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -9.595 6.667 3.129 1.00 0.00 H new ATOM 0 HE ARG A 21 -7.299 8.334 2.939 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -10.851 8.811 3.367 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -10.604 10.337 4.224 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -7.116 10.255 4.015 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -8.542 11.131 4.580 1.00 0.00 H new ATOM 330 N GLY A 22 -3.895 6.111 -0.402 1.00 0.00 N ATOM 331 CA GLY A 22 -2.513 5.890 0.074 1.00 0.00 C ATOM 332 C GLY A 22 -2.053 4.575 -0.565 1.00 0.00 C ATOM 333 O GLY A 22 -2.480 3.524 -0.083 1.00 0.00 O ATOM 0 H GLY A 22 -3.952 6.332 -1.396 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -1.863 6.715 -0.218 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -2.480 5.828 1.162 1.00 0.00 H new ATOM 337 N ARG A 23 -1.264 4.632 -1.660 1.00 0.00 N ATOM 338 CA ARG A 23 -0.949 3.436 -2.490 1.00 0.00 C ATOM 339 C ARG A 23 0.553 3.281 -2.875 1.00 0.00 C ATOM 340 O ARG A 23 1.403 4.151 -2.665 1.00 0.00 O ATOM 341 CB ARG A 23 -1.929 3.341 -3.695 1.00 0.00 C ATOM 342 CG ARG A 23 -1.686 4.313 -4.868 1.00 0.00 C ATOM 343 CD ARG A 23 -2.670 4.148 -6.037 1.00 0.00 C ATOM 344 NE ARG A 23 -2.245 5.007 -7.172 1.00 0.00 N ATOM 345 CZ ARG A 23 -3.034 5.381 -8.196 1.00 0.00 C ATOM 346 NH1 ARG A 23 -4.308 5.017 -8.327 1.00 0.00 N ATOM 347 NH2 ARG A 23 -2.512 6.161 -9.126 1.00 0.00 N ATOM 0 H ARG A 23 -0.830 5.492 -1.995 1.00 0.00 H new ATOM 0 HA ARG A 23 -1.116 2.563 -1.859 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -1.892 2.323 -4.084 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -2.941 3.503 -3.324 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -1.749 5.336 -4.497 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -0.671 4.170 -5.239 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -2.706 3.105 -6.351 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -3.677 4.420 -5.719 1.00 0.00 H new ATOM 0 HE ARG A 23 -1.281 5.339 -7.175 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -4.742 4.418 -7.625 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -4.850 5.337 -9.130 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -1.540 6.460 -9.054 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -3.081 6.464 -9.916 1.00 0.00 H new ATOM 360 N GLY A 24 0.830 2.104 -3.448 1.00 0.00 N ATOM 361 CA GLY A 24 2.200 1.609 -3.689 1.00 0.00 C ATOM 362 C GLY A 24 2.194 0.081 -3.812 1.00 0.00 C ATOM 363 O GLY A 24 2.212 -0.537 -4.879 1.00 0.00 O ATOM 0 H GLY A 24 0.106 1.458 -3.762 1.00 0.00 H new ATOM 0 HA2 GLY A 24 2.601 2.053 -4.600 1.00 0.00 H new ATOM 0 HA3 GLY A 24 2.854 1.913 -2.872 1.00 0.00 H new ATOM 367 N CYS A 25 2.187 -0.447 -2.604 1.00 0.00 N ATOM 368 CA CYS A 25 2.381 -1.874 -2.268 1.00 0.00 C ATOM 369 C CYS A 25 3.805 -2.463 -2.507 1.00 0.00 C ATOM 370 O CYS A 25 3.957 -3.608 -2.942 1.00 0.00 O ATOM 371 CB CYS A 25 1.191 -2.803 -2.603 1.00 0.00 C ATOM 372 SG CYS A 25 1.445 -4.324 -1.697 1.00 0.00 S ATOM 0 H CYS A 25 2.039 0.126 -1.773 1.00 0.00 H new ATOM 0 HA CYS A 25 2.358 -1.849 -1.179 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.247 -2.338 -2.319 1.00 0.00 H new ATOM 0 HB3 CYS A 25 1.142 -2.996 -3.675 1.00 0.00 H new ATOM 377 N ILE A 26 4.855 -1.716 -2.103 1.00 0.00 N ATOM 378 CA ILE A 26 6.234 -2.258 -1.985 1.00 0.00 C ATOM 379 C ILE A 26 6.269 -3.060 -0.656 1.00 0.00 C ATOM 380 O ILE A 26 5.694 -2.666 0.365 1.00 0.00 O ATOM 381 CB ILE A 26 7.354 -1.171 -1.943 1.00 0.00 C ATOM 382 CG1 ILE A 26 7.299 -0.216 -3.170 1.00 0.00 C ATOM 383 CG2 ILE A 26 8.749 -1.818 -1.704 1.00 0.00 C ATOM 384 CD1 ILE A 26 8.210 1.018 -3.119 1.00 0.00 C ATOM 0 H ILE A 26 4.777 -0.731 -1.851 1.00 0.00 H new ATOM 0 HA ILE A 26 6.441 -2.858 -2.871 1.00 0.00 H new ATOM 0 HB ILE A 26 7.168 -0.525 -1.085 1.00 0.00 H new ATOM 0 HG12 ILE A 26 7.552 -0.790 -4.061 1.00 0.00 H new ATOM 0 HG13 ILE A 26 6.271 0.124 -3.292 1.00 0.00 H new ATOM 0 HG21 ILE A 26 9.512 -1.040 -1.679 1.00 0.00 H new ATOM 0 HG22 ILE A 26 8.744 -2.352 -0.754 1.00 0.00 H new ATOM 0 HG23 ILE A 26 8.969 -2.516 -2.512 1.00 0.00 H new ATOM 0 HD11 ILE A 26 8.081 1.603 -4.029 1.00 0.00 H new ATOM 0 HD12 ILE A 26 7.948 1.629 -2.255 1.00 0.00 H new ATOM 0 HD13 ILE A 26 9.249 0.700 -3.036 1.00 0.00 H new ATOM 396 N CYS A 27 7.014 -4.167 -0.716 1.00 0.00 N ATOM 397 CA CYS A 27 7.142 -5.097 0.417 1.00 0.00 C ATOM 398 C CYS A 27 8.335 -4.862 1.392 1.00 0.00 C ATOM 399 O CYS A 27 9.207 -4.012 1.190 1.00 0.00 O ATOM 400 CB CYS A 27 7.006 -6.552 -0.077 1.00 0.00 C ATOM 401 SG CYS A 27 5.328 -6.874 -0.605 1.00 0.00 S ATOM 0 H CYS A 27 7.543 -4.445 -1.543 1.00 0.00 H new ATOM 0 HA CYS A 27 6.304 -4.869 1.076 1.00 0.00 H new ATOM 0 HB2 CYS A 27 7.695 -6.729 -0.903 1.00 0.00 H new ATOM 0 HB3 CYS A 27 7.282 -7.241 0.721 1.00 0.00 H new ATOM 406 N SER A 28 8.312 -5.649 2.487 1.00 0.00 N ATOM 407 CA SER A 28 9.364 -5.688 3.532 1.00 0.00 C ATOM 408 C SER A 28 10.577 -6.544 3.065 1.00 0.00 C ATOM 409 O SER A 28 10.902 -6.637 1.875 1.00 0.00 O ATOM 410 CB SER A 28 8.643 -6.180 4.832 1.00 0.00 C ATOM 411 OG SER A 28 7.917 -7.392 4.645 1.00 0.00 O ATOM 0 H SER A 28 7.544 -6.292 2.677 1.00 0.00 H new ATOM 0 HA SER A 28 9.816 -4.717 3.734 1.00 0.00 H new ATOM 0 HB2 SER A 28 9.384 -6.325 5.618 1.00 0.00 H new ATOM 0 HB3 SER A 28 7.960 -5.404 5.177 1.00 0.00 H new ATOM 0 HG SER A 28 8.351 -7.930 3.950 1.00 0.00 H new ATOM 417 N ILE A 29 11.244 -7.146 4.051 1.00 0.00 N ATOM 418 CA ILE A 29 12.277 -8.210 3.807 1.00 0.00 C ATOM 419 C ILE A 29 11.688 -9.646 4.003 1.00 0.00 C ATOM 420 O ILE A 29 12.188 -10.478 4.765 1.00 0.00 O ATOM 421 CB ILE A 29 13.646 -7.906 4.516 1.00 0.00 C ATOM 422 CG1 ILE A 29 13.629 -7.432 6.002 1.00 0.00 C ATOM 423 CG2 ILE A 29 14.419 -6.872 3.668 1.00 0.00 C ATOM 424 CD1 ILE A 29 13.088 -8.436 7.025 1.00 0.00 C ATOM 0 H ILE A 29 11.102 -6.929 5.037 1.00 0.00 H new ATOM 0 HA ILE A 29 12.552 -8.186 2.753 1.00 0.00 H new ATOM 0 HB ILE A 29 14.124 -8.884 4.576 1.00 0.00 H new ATOM 0 HG12 ILE A 29 14.646 -7.165 6.288 1.00 0.00 H new ATOM 0 HG13 ILE A 29 13.031 -6.523 6.065 1.00 0.00 H new ATOM 0 HG21 ILE A 29 15.373 -6.649 4.146 1.00 0.00 H new ATOM 0 HG22 ILE A 29 14.598 -7.279 2.673 1.00 0.00 H new ATOM 0 HG23 ILE A 29 13.832 -5.957 3.586 1.00 0.00 H new ATOM 0 HD11 ILE A 29 13.125 -7.996 8.022 1.00 0.00 H new ATOM 0 HD12 ILE A 29 12.057 -8.687 6.778 1.00 0.00 H new ATOM 0 HD13 ILE A 29 13.697 -9.340 7.005 1.00 0.00 H new ATOM 436 N MET A 30 10.622 -9.903 3.226 1.00 0.00 N ATOM 437 CA MET A 30 9.869 -11.190 3.175 1.00 0.00 C ATOM 438 C MET A 30 8.869 -11.260 1.978 1.00 0.00 C ATOM 439 O MET A 30 8.742 -12.342 1.393 1.00 0.00 O ATOM 440 CB MET A 30 9.207 -11.713 4.493 1.00 0.00 C ATOM 441 CG MET A 30 8.579 -10.695 5.456 1.00 0.00 C ATOM 442 SD MET A 30 9.842 -10.039 6.565 1.00 0.00 S ATOM 443 CE MET A 30 8.876 -9.063 7.730 1.00 0.00 C ATOM 0 H MET A 30 10.239 -9.203 2.590 1.00 0.00 H new ATOM 0 HA MET A 30 10.684 -11.896 3.015 1.00 0.00 H new ATOM 0 HB2 MET A 30 8.431 -12.426 4.213 1.00 0.00 H new ATOM 0 HB3 MET A 30 9.965 -12.268 5.046 1.00 0.00 H new ATOM 0 HG2 MET A 30 8.120 -9.883 4.892 1.00 0.00 H new ATOM 0 HG3 MET A 30 7.786 -11.169 6.034 1.00 0.00 H new ATOM 0 HE1 MET A 30 9.542 -8.608 8.463 1.00 0.00 H new ATOM 0 HE2 MET A 30 8.340 -8.281 7.193 1.00 0.00 H new ATOM 0 HE3 MET A 30 8.161 -9.708 8.240 1.00 0.00 H new ATOM 453 N GLY A 31 8.137 -10.179 1.633 1.00 0.00 N ATOM 454 CA GLY A 31 7.030 -10.245 0.639 1.00 0.00 C ATOM 455 C GLY A 31 5.658 -10.630 1.235 1.00 0.00 C ATOM 456 O GLY A 31 5.007 -11.541 0.718 1.00 0.00 O ATOM 0 H GLY A 31 8.288 -9.249 2.024 1.00 0.00 H new ATOM 0 HA2 GLY A 31 6.940 -9.276 0.149 1.00 0.00 H new ATOM 0 HA3 GLY A 31 7.293 -10.969 -0.132 1.00 0.00 H new ATOM 460 N THR A 32 5.234 -9.936 2.308 1.00 0.00 N ATOM 461 CA THR A 32 4.067 -10.340 3.149 1.00 0.00 C ATOM 462 C THR A 32 3.484 -9.122 3.933 1.00 0.00 C ATOM 463 O THR A 32 2.409 -8.579 3.677 1.00 0.00 O ATOM 464 CB THR A 32 4.380 -11.573 4.083 1.00 0.00 C ATOM 465 OG1 THR A 32 5.672 -11.472 4.670 1.00 0.00 O ATOM 466 CG2 THR A 32 4.281 -12.965 3.444 1.00 0.00 C ATOM 0 H THR A 32 5.684 -9.077 2.625 1.00 0.00 H new ATOM 0 HA THR A 32 3.289 -10.685 2.468 1.00 0.00 H new ATOM 0 HB THR A 32 3.581 -11.505 4.821 1.00 0.00 H new ATOM 0 HG1 THR A 32 5.833 -12.250 5.243 1.00 0.00 H new ATOM 0 HG21 THR A 32 4.519 -13.725 4.188 1.00 0.00 H new ATOM 0 HG22 THR A 32 3.268 -13.124 3.074 1.00 0.00 H new ATOM 0 HG23 THR A 32 4.985 -13.036 2.615 1.00 0.00 H new ATOM 474 N ASN A 33 4.304 -8.773 4.904 1.00 0.00 N ATOM 475 CA ASN A 33 4.315 -7.586 5.791 1.00 0.00 C ATOM 476 C ASN A 33 4.684 -6.211 5.156 1.00 0.00 C ATOM 477 O ASN A 33 5.323 -5.340 5.755 1.00 0.00 O ATOM 478 CB ASN A 33 5.445 -8.040 6.760 1.00 0.00 C ATOM 479 CG ASN A 33 5.001 -8.847 7.997 1.00 0.00 C ATOM 480 OD1 ASN A 33 4.522 -8.289 8.984 1.00 0.00 O ATOM 481 ND2 ASN A 33 5.153 -10.163 7.971 1.00 0.00 N ATOM 0 H ASN A 33 5.088 -9.384 5.134 1.00 0.00 H new ATOM 0 HA ASN A 33 3.324 -7.367 6.189 1.00 0.00 H new ATOM 0 HB2 ASN A 33 6.158 -8.642 6.196 1.00 0.00 H new ATOM 0 HB3 ASN A 33 5.978 -7.153 7.103 1.00 0.00 H new ATOM 0 HD21 ASN A 33 4.872 -10.725 8.775 1.00 0.00 H new ATOM 0 HD22 ASN A 33 5.551 -10.614 7.147 1.00 0.00 H new ATOM 488 N CYS A 34 4.168 -6.047 3.949 1.00 0.00 N ATOM 489 CA CYS A 34 4.502 -4.935 3.021 1.00 0.00 C ATOM 490 C CYS A 34 3.989 -3.529 3.516 1.00 0.00 C ATOM 491 O CYS A 34 3.793 -3.339 4.718 1.00 0.00 O ATOM 492 CB CYS A 34 3.951 -5.330 1.627 1.00 0.00 C ATOM 493 SG CYS A 34 4.303 -7.008 1.093 1.00 0.00 S ATOM 0 H CYS A 34 3.483 -6.694 3.559 1.00 0.00 H new ATOM 0 HA CYS A 34 5.583 -4.802 2.974 1.00 0.00 H new ATOM 0 HB2 CYS A 34 2.870 -5.190 1.632 1.00 0.00 H new ATOM 0 HB3 CYS A 34 4.359 -4.641 0.888 1.00 0.00 H new ATOM 498 N GLU A 35 3.796 -2.525 2.636 1.00 0.00 N ATOM 499 CA GLU A 35 3.210 -1.204 3.009 1.00 0.00 C ATOM 500 C GLU A 35 2.591 -0.538 1.732 1.00 0.00 C ATOM 501 O GLU A 35 3.154 -0.645 0.639 1.00 0.00 O ATOM 502 CB GLU A 35 4.273 -0.196 3.571 1.00 0.00 C ATOM 503 CG GLU A 35 5.248 -0.580 4.711 1.00 0.00 C ATOM 504 CD GLU A 35 4.647 -0.766 6.108 1.00 0.00 C ATOM 505 OE1 GLU A 35 3.815 -0.010 6.600 1.00 0.00 O ATOM 506 OE2 GLU A 35 5.170 -1.857 6.754 1.00 0.00 O ATOM 0 H GLU A 35 4.038 -2.598 1.648 1.00 0.00 H new ATOM 0 HA GLU A 35 2.470 -1.404 3.784 1.00 0.00 H new ATOM 0 HB2 GLU A 35 4.886 0.117 2.726 1.00 0.00 H new ATOM 0 HB3 GLU A 35 3.724 0.683 3.910 1.00 0.00 H new ATOM 0 HG2 GLU A 35 5.748 -1.507 4.431 1.00 0.00 H new ATOM 0 HG3 GLU A 35 6.017 0.190 4.773 1.00 0.00 H new ATOM 514 N CYS A 36 1.458 0.185 1.874 1.00 0.00 N ATOM 515 CA CYS A 36 0.773 0.892 0.750 1.00 0.00 C ATOM 516 C CYS A 36 1.284 2.345 0.849 1.00 0.00 C ATOM 517 O CYS A 36 0.679 3.161 1.550 1.00 0.00 O ATOM 518 CB CYS A 36 -0.762 0.825 0.923 1.00 0.00 C ATOM 519 SG CYS A 36 -1.520 -0.706 0.367 1.00 0.00 S ATOM 0 H CYS A 36 0.985 0.300 2.771 1.00 0.00 H new ATOM 0 HA CYS A 36 0.986 0.447 -0.222 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -1.001 0.970 1.977 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -1.211 1.655 0.377 1.00 0.00 H new ATOM 524 N LYS A 37 2.405 2.656 0.167 1.00 0.00 N ATOM 525 CA LYS A 37 3.175 3.914 0.390 1.00 0.00 C ATOM 526 C LYS A 37 2.361 5.254 0.444 1.00 0.00 C ATOM 527 O LYS A 37 1.263 5.307 -0.117 1.00 0.00 O ATOM 528 CB LYS A 37 4.407 3.947 -0.565 1.00 0.00 C ATOM 529 CG LYS A 37 5.730 3.496 0.099 1.00 0.00 C ATOM 530 CD LYS A 37 5.832 1.979 0.378 1.00 0.00 C ATOM 531 CE LYS A 37 7.138 1.531 1.066 1.00 0.00 C ATOM 532 NZ LYS A 37 7.262 2.008 2.458 1.00 0.00 N ATOM 0 H LYS A 37 2.806 2.052 -0.551 1.00 0.00 H new ATOM 0 HA LYS A 37 3.522 3.869 1.422 1.00 0.00 H new ATOM 0 HB2 LYS A 37 4.206 3.306 -1.423 1.00 0.00 H new ATOM 0 HB3 LYS A 37 4.531 4.960 -0.947 1.00 0.00 H new ATOM 0 HG2 LYS A 37 6.561 3.790 -0.543 1.00 0.00 H new ATOM 0 HG3 LYS A 37 5.849 4.033 1.040 1.00 0.00 H new ATOM 0 HD2 LYS A 37 4.989 1.682 1.002 1.00 0.00 H new ATOM 0 HD3 LYS A 37 5.734 1.443 -0.566 1.00 0.00 H new ATOM 0 HE2 LYS A 37 7.189 0.442 1.057 1.00 0.00 H new ATOM 0 HE3 LYS A 37 7.988 1.895 0.488 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 8.160 1.673 2.861 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 7.243 3.048 2.472 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 6.470 1.640 3.023 1.00 0.00 H new ATOM 545 N PRO A 38 2.817 6.338 1.134 1.00 0.00 N ATOM 546 CA PRO A 38 1.939 7.476 1.480 1.00 0.00 C ATOM 547 C PRO A 38 1.634 8.431 0.279 1.00 0.00 C ATOM 548 O PRO A 38 2.535 9.145 -0.179 1.00 0.00 O ATOM 549 CB PRO A 38 2.759 8.172 2.588 1.00 0.00 C ATOM 550 CG PRO A 38 4.220 7.898 2.220 1.00 0.00 C ATOM 551 CD PRO A 38 4.189 6.478 1.657 1.00 0.00 C ATOM 0 HA PRO A 38 0.940 7.163 1.785 1.00 0.00 H new ATOM 0 HB2 PRO A 38 2.553 9.242 2.621 1.00 0.00 H new ATOM 0 HB3 PRO A 38 2.516 7.770 3.572 1.00 0.00 H new ATOM 0 HG2 PRO A 38 4.589 8.613 1.484 1.00 0.00 H new ATOM 0 HG3 PRO A 38 4.873 7.970 3.090 1.00 0.00 H new ATOM 0 HD2 PRO A 38 4.933 6.343 0.872 1.00 0.00 H new ATOM 0 HD3 PRO A 38 4.401 5.737 2.428 1.00 0.00 H new ATOM 559 N ARG A 39 0.389 8.444 -0.234 1.00 0.00 N ATOM 560 CA ARG A 39 -0.007 9.360 -1.345 1.00 0.00 C ATOM 561 C ARG A 39 -1.553 9.475 -1.451 1.00 0.00 C ATOM 562 O ARG A 39 -2.236 8.533 -1.858 1.00 0.00 O ATOM 563 CB ARG A 39 0.638 9.049 -2.729 1.00 0.00 C ATOM 564 CG ARG A 39 0.634 7.594 -3.253 1.00 0.00 C ATOM 565 CD ARG A 39 1.135 7.523 -4.708 1.00 0.00 C ATOM 566 NE ARG A 39 1.363 6.129 -5.151 1.00 0.00 N ATOM 567 CZ ARG A 39 1.560 5.754 -6.429 1.00 0.00 C ATOM 568 NH1 ARG A 39 1.551 6.595 -7.462 1.00 0.00 N ATOM 569 NH2 ARG A 39 1.773 4.474 -6.675 1.00 0.00 N ATOM 0 H ARG A 39 -0.363 7.838 0.094 1.00 0.00 H new ATOM 0 HA ARG A 39 0.407 10.329 -1.066 1.00 0.00 H new ATOM 0 HB2 ARG A 39 0.134 9.667 -3.472 1.00 0.00 H new ATOM 0 HB3 ARG A 39 1.676 9.381 -2.689 1.00 0.00 H new ATOM 0 HG2 ARG A 39 1.267 6.974 -2.617 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -0.375 7.186 -3.193 1.00 0.00 H new ATOM 0 HD2 ARG A 39 0.406 7.997 -5.365 1.00 0.00 H new ATOM 0 HD3 ARG A 39 2.062 8.088 -4.800 1.00 0.00 H new ATOM 0 HE ARG A 39 1.371 5.401 -4.437 1.00 0.00 H new ATOM 0 HH11 ARG A 39 1.388 7.590 -7.308 1.00 0.00 H new ATOM 0 HH12 ARG A 39 1.708 6.244 -8.407 1.00 0.00 H new ATOM 0 HH21 ARG A 39 1.785 3.802 -5.908 1.00 0.00 H new ATOM 0 HH22 ARG A 39 1.926 4.157 -7.632 1.00 0.00 H new ATOM 582 N LEU A 40 -2.085 10.655 -1.087 1.00 0.00 N ATOM 583 CA LEU A 40 -3.517 11.032 -1.290 1.00 0.00 C ATOM 584 C LEU A 40 -3.741 12.014 -2.470 1.00 0.00 C ATOM 585 O LEU A 40 -4.338 11.718 -3.508 1.00 0.00 O ATOM 586 CB LEU A 40 -4.126 11.395 0.103 1.00 0.00 C ATOM 587 CG LEU A 40 -5.557 11.988 0.118 1.00 0.00 C ATOM 588 CD1 LEU A 40 -6.629 10.994 -0.376 1.00 0.00 C ATOM 589 CD2 LEU A 40 -5.928 12.509 1.520 1.00 0.00 C ATOM 0 H LEU A 40 -1.537 11.389 -0.638 1.00 0.00 H new ATOM 0 HA LEU A 40 -4.101 10.188 -1.657 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -4.128 10.494 0.716 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -3.460 12.109 0.587 1.00 0.00 H new ATOM 0 HG LEU A 40 -5.543 12.822 -0.584 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -7.609 11.469 -0.341 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -6.405 10.697 -1.401 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -6.630 10.112 0.265 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -6.938 12.919 1.500 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -5.884 11.689 2.236 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -5.225 13.288 1.816 1.00 0.00 H new ATOM 601 N ILE A 41 -3.220 13.193 -2.207 1.00 0.00 N ATOM 602 CA ILE A 41 -3.013 14.277 -3.230 1.00 0.00 C ATOM 603 C ILE A 41 -1.718 14.155 -4.117 1.00 0.00 C ATOM 604 O ILE A 41 -1.228 15.127 -4.698 1.00 0.00 O ATOM 605 CB ILE A 41 -3.273 15.713 -2.653 1.00 0.00 C ATOM 606 CG1 ILE A 41 -2.283 16.133 -1.527 1.00 0.00 C ATOM 607 CG2 ILE A 41 -4.754 15.905 -2.240 1.00 0.00 C ATOM 608 CD1 ILE A 41 -2.251 17.638 -1.214 1.00 0.00 C ATOM 0 H ILE A 41 -2.913 13.461 -1.272 1.00 0.00 H new ATOM 0 HA ILE A 41 -3.800 14.099 -3.963 1.00 0.00 H new ATOM 0 HB ILE A 41 -3.069 16.401 -3.474 1.00 0.00 H new ATOM 0 HG12 ILE A 41 -2.543 15.594 -0.616 1.00 0.00 H new ATOM 0 HG13 ILE A 41 -1.279 15.815 -1.810 1.00 0.00 H new ATOM 0 HG21 ILE A 41 -4.894 16.911 -1.845 1.00 0.00 H new ATOM 0 HG22 ILE A 41 -5.396 15.764 -3.110 1.00 0.00 H new ATOM 0 HG23 ILE A 41 -5.016 15.175 -1.474 1.00 0.00 H new ATOM 0 HD11 ILE A 41 -1.532 17.829 -0.417 1.00 0.00 H new ATOM 0 HD12 ILE A 41 -1.958 18.189 -2.107 1.00 0.00 H new ATOM 0 HD13 ILE A 41 -3.241 17.964 -0.895 1.00 0.00 H new ATOM 620 N MET A 42 -1.233 12.916 -4.248 1.00 0.00 N ATOM 621 CA MET A 42 -0.214 12.480 -5.247 1.00 0.00 C ATOM 622 C MET A 42 -0.594 11.097 -5.912 1.00 0.00 C ATOM 623 O MET A 42 0.270 10.424 -6.482 1.00 0.00 O ATOM 624 CB MET A 42 1.205 12.437 -4.603 1.00 0.00 C ATOM 625 CG MET A 42 1.816 13.784 -4.186 1.00 0.00 C ATOM 626 SD MET A 42 3.469 13.489 -3.525 1.00 0.00 S ATOM 627 CE MET A 42 3.976 15.170 -3.112 1.00 0.00 C ATOM 0 H MET A 42 -1.541 12.152 -3.647 1.00 0.00 H new ATOM 0 HA MET A 42 -0.198 13.219 -6.048 1.00 0.00 H new ATOM 0 HB2 MET A 42 1.159 11.797 -3.722 1.00 0.00 H new ATOM 0 HB3 MET A 42 1.884 11.959 -5.309 1.00 0.00 H new ATOM 0 HG2 MET A 42 1.866 14.457 -5.042 1.00 0.00 H new ATOM 0 HG3 MET A 42 1.190 14.267 -3.436 1.00 0.00 H new ATOM 0 HE1 MET A 42 4.981 15.154 -2.691 1.00 0.00 H new ATOM 0 HE2 MET A 42 3.970 15.784 -4.013 1.00 0.00 H new ATOM 0 HE3 MET A 42 3.284 15.590 -2.382 1.00 0.00 H new ATOM 637 N GLU A 43 -1.884 10.689 -5.901 1.00 0.00 N ATOM 638 CA GLU A 43 -2.395 9.395 -6.343 1.00 0.00 C ATOM 639 C GLU A 43 -3.152 9.725 -7.657 1.00 0.00 C ATOM 640 O GLU A 43 -2.549 9.959 -8.710 1.00 0.00 O ATOM 641 CB GLU A 43 -2.969 8.855 -4.989 1.00 0.00 C ATOM 642 CG GLU A 43 -3.977 7.742 -5.128 1.00 0.00 C ATOM 643 CD GLU A 43 -4.520 7.153 -3.825 1.00 0.00 C ATOM 644 OE1 GLU A 43 -4.349 5.982 -3.492 1.00 0.00 O ATOM 645 OE2 GLU A 43 -5.223 8.074 -3.090 1.00 0.00 O ATOM 0 H GLU A 43 -2.629 11.298 -5.562 1.00 0.00 H new ATOM 0 HA GLU A 43 -1.824 8.540 -6.706 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -2.141 8.501 -4.375 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -3.434 9.682 -4.452 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -4.819 8.114 -5.712 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -3.520 6.937 -5.703 1.00 0.00 H new ATOM 653 N GLY A 44 -4.457 9.770 -7.532 1.00 0.00 N ATOM 654 CA GLY A 44 -5.396 10.270 -8.565 1.00 0.00 C ATOM 655 C GLY A 44 -5.945 11.715 -8.408 1.00 0.00 C ATOM 656 O GLY A 44 -6.655 12.155 -9.316 1.00 0.00 O ATOM 0 H GLY A 44 -4.932 9.453 -6.687 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -4.896 10.205 -9.531 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -6.247 9.590 -8.600 1.00 0.00 H new ATOM 660 N LEU A 45 -5.661 12.442 -7.304 1.00 0.00 N ATOM 661 CA LEU A 45 -6.260 13.776 -7.025 1.00 0.00 C ATOM 662 C LEU A 45 -5.326 14.917 -7.520 1.00 0.00 C ATOM 663 O LEU A 45 -5.686 15.595 -8.488 1.00 0.00 O ATOM 664 CB LEU A 45 -6.651 13.891 -5.521 1.00 0.00 C ATOM 665 CG LEU A 45 -7.761 12.932 -5.001 1.00 0.00 C ATOM 666 CD1 LEU A 45 -7.776 12.904 -3.461 1.00 0.00 C ATOM 667 CD2 LEU A 45 -9.161 13.277 -5.547 1.00 0.00 C ATOM 0 H LEU A 45 -5.014 12.126 -6.582 1.00 0.00 H new ATOM 0 HA LEU A 45 -7.185 13.885 -7.591 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -5.754 13.725 -4.925 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -6.973 14.915 -5.333 1.00 0.00 H new ATOM 0 HG LEU A 45 -7.514 11.939 -5.377 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -8.559 12.228 -3.117 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -6.810 12.557 -3.094 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -7.970 13.907 -3.081 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -9.891 12.573 -5.148 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -9.430 14.289 -5.244 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -9.153 13.214 -6.635 1.00 0.00 H new ATOM 679 N GLY A 46 -4.156 15.137 -6.880 1.00 0.00 N ATOM 680 CA GLY A 46 -3.231 16.233 -7.253 1.00 0.00 C ATOM 681 C GLY A 46 -3.302 17.446 -6.305 1.00 0.00 C ATOM 682 O GLY A 46 -2.330 17.737 -5.604 1.00 0.00 O ATOM 0 H GLY A 46 -3.828 14.568 -6.100 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -2.211 15.849 -7.263 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -3.459 16.561 -8.267 1.00 0.00 H new ATOM 686 N LEU A 47 -4.447 18.153 -6.323 1.00 0.00 N ATOM 687 CA LEU A 47 -4.687 19.374 -5.512 1.00 0.00 C ATOM 688 C LEU A 47 -5.723 19.143 -4.370 1.00 0.00 C ATOM 689 O LEU A 47 -5.374 19.343 -3.203 1.00 0.00 O ATOM 690 CB LEU A 47 -4.951 20.634 -6.396 1.00 0.00 C ATOM 691 CG LEU A 47 -6.197 20.718 -7.335 1.00 0.00 C ATOM 692 CD1 LEU A 47 -6.454 22.179 -7.758 1.00 0.00 C ATOM 693 CD2 LEU A 47 -6.099 19.835 -8.599 1.00 0.00 C ATOM 0 H LEU A 47 -5.244 17.895 -6.905 1.00 0.00 H new ATOM 0 HA LEU A 47 -3.759 19.600 -4.987 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -5.002 21.490 -5.723 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -4.070 20.773 -7.023 1.00 0.00 H new ATOM 0 HG LEU A 47 -7.029 20.332 -6.746 1.00 0.00 H new ATOM 0 HD11 LEU A 47 -7.325 22.221 -8.412 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -6.636 22.788 -6.872 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -5.583 22.563 -8.289 1.00 0.00 H new ATOM 0 HD21 LEU A 47 -7.004 19.952 -9.196 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -5.234 20.138 -9.189 1.00 0.00 H new ATOM 0 HD23 LEU A 47 -5.990 18.791 -8.306 1.00 0.00 H new ATOM 705 N ALA A 48 -6.975 18.751 -4.688 1.00 0.00 N ATOM 706 CA ALA A 48 -8.084 18.699 -3.705 1.00 0.00 C ATOM 707 C ALA A 48 -8.230 17.279 -3.125 1.00 0.00 C ATOM 708 O ALA A 48 -8.660 16.318 -3.762 1.00 0.00 O ATOM 709 CB ALA A 48 -9.380 19.163 -4.395 1.00 0.00 C ATOM 710 OXT ALA A 48 -7.826 17.212 -1.815 1.00 0.00 O ATOM 0 H ALA A 48 -7.247 18.463 -5.628 1.00 0.00 H new ATOM 0 HA ALA A 48 -7.869 19.365 -2.869 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -10.204 19.129 -3.682 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -9.254 20.184 -4.756 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -9.600 18.505 -5.236 1.00 0.00 H new TER 717 ALA A 48