USER MOD reduce.3.24.130724 H: found=0, std=0, add=343, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 344 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 37 HIS : no HE2:sc= -1.02 X(o=-1.2,f=-1.4!) USER MOD Set 1.2: A 44 TYR OH : rot 180:sc= -0.173 USER MOD Set 2.1: A 16 ASN : amide:sc= -0.4 K(o=-0.25,f=-3.2!) USER MOD Set 2.2: A 18 THR OG1 : rot 87:sc= 0.154 USER MOD Single : A 1 ARG N :NH3+ 167:sc= 2.19 (180deg=1.23) USER MOD Single : A 2 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ -144:sc= 1.11 (180deg=0.879) USER MOD Single : A 5 THR OG1 : rot -120:sc= -0.136 USER MOD Single : A 7 SER OG : rot -97:sc= 1.62 USER MOD Single : A 9 LYS NZ :NH3+ 176:sc= -1.19! (180deg=-1.29!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= 0.81 K(o=0.81,f=-3.4!) USER MOD Single : A 19 ASN : amide:sc=-0.00848 K(o=-0.0085,f=-0.98) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 ASN : amide:sc= -0.0993 K(o=-0.099,f=-4.4!) USER MOD Single : A 26 THR OG1 : rot 84:sc= 1.27 USER MOD Single : A 31 THR OG1 : rot 180:sc= -0.102 USER MOD Single : A 33 SER OG : rot 18:sc= 0.639 USER MOD Single : A 42 LYS NZ :NH3+ -130:sc= 1.15 (180deg=-0.103) USER MOD Single : A 46 TYR OH : rot 180:sc= -0.919 USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0.289 (180deg=0.289) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 15.355 -6.085 4.090 1.00 0.00 N ATOM 2 CA ARG A 1 14.018 -6.509 4.529 1.00 0.00 C ATOM 3 C ARG A 1 12.977 -5.764 3.724 1.00 0.00 C ATOM 4 O ARG A 1 13.229 -4.663 3.254 1.00 0.00 O ATOM 5 CB ARG A 1 13.832 -6.168 6.003 1.00 0.00 C ATOM 6 CG ARG A 1 12.664 -6.826 6.717 1.00 0.00 C ATOM 7 CD ARG A 1 12.554 -6.300 8.148 1.00 0.00 C ATOM 8 NE ARG A 1 13.858 -6.309 8.832 1.00 0.00 N ATOM 9 CZ ARG A 1 14.103 -6.611 10.101 1.00 0.00 C ATOM 10 NH1 ARG A 1 13.124 -7.019 10.921 1.00 0.00 N ATOM 11 NH2 ARG A 1 15.349 -6.495 10.539 1.00 0.00 N ATOM 0 H1 ARG A 1 16.066 -6.416 4.773 1.00 0.00 H new ATOM 0 H2 ARG A 1 15.558 -6.491 3.154 1.00 0.00 H new ATOM 0 H3 ARG A 1 15.388 -5.047 4.032 1.00 0.00 H new ATOM 0 HA ARG A 1 13.912 -7.584 4.384 1.00 0.00 H new ATOM 0 HB2 ARG A 1 14.747 -6.435 6.531 1.00 0.00 H new ATOM 0 HB3 ARG A 1 13.718 -5.087 6.090 1.00 0.00 H new ATOM 0 HG2 ARG A 1 11.739 -6.626 6.176 1.00 0.00 H new ATOM 0 HG3 ARG A 1 12.799 -7.908 6.729 1.00 0.00 H new ATOM 0 HD2 ARG A 1 12.158 -5.285 8.133 1.00 0.00 H new ATOM 0 HD3 ARG A 1 11.845 -6.911 8.707 1.00 0.00 H new ATOM 0 HE ARG A 1 14.666 -6.054 8.265 1.00 0.00 H new ATOM 0 HH11 ARG A 1 12.169 -7.102 10.573 1.00 0.00 H new ATOM 0 HH12 ARG A 1 13.334 -7.246 11.893 1.00 0.00 H new ATOM 0 HH21 ARG A 1 16.085 -6.182 9.906 1.00 0.00 H new ATOM 0 HH22 ARG A 1 15.572 -6.719 11.509 1.00 0.00 H new ATOM 27 N MET A 2 11.830 -6.360 3.567 1.00 0.00 N ATOM 28 CA MET A 2 10.714 -5.731 2.902 1.00 0.00 C ATOM 29 C MET A 2 9.722 -5.327 3.936 1.00 0.00 C ATOM 30 O MET A 2 9.200 -6.156 4.667 1.00 0.00 O ATOM 31 CB MET A 2 10.077 -6.656 1.865 1.00 0.00 C ATOM 32 CG MET A 2 10.942 -6.873 0.639 1.00 0.00 C ATOM 33 SD MET A 2 10.218 -8.018 -0.542 1.00 0.00 S ATOM 34 CE MET A 2 11.459 -8.005 -1.836 1.00 0.00 C ATOM 0 H MET A 2 11.637 -7.305 3.898 1.00 0.00 H new ATOM 0 HA MET A 2 11.067 -4.854 2.359 1.00 0.00 H new ATOM 0 HB2 MET A 2 9.869 -7.620 2.329 1.00 0.00 H new ATOM 0 HB3 MET A 2 9.119 -6.237 1.555 1.00 0.00 H new ATOM 0 HG2 MET A 2 11.113 -5.915 0.149 1.00 0.00 H new ATOM 0 HG3 MET A 2 11.916 -7.250 0.951 1.00 0.00 H new ATOM 0 HE1 MET A 2 11.151 -8.671 -2.642 1.00 0.00 H new ATOM 0 HE2 MET A 2 11.570 -6.992 -2.224 1.00 0.00 H new ATOM 0 HE3 MET A 2 12.412 -8.344 -1.430 1.00 0.00 H new ATOM 44 N CYS A 3 9.556 -4.065 4.063 1.00 0.00 N ATOM 45 CA CYS A 3 8.614 -3.508 4.984 1.00 0.00 C ATOM 46 C CYS A 3 7.305 -3.269 4.303 1.00 0.00 C ATOM 47 O CYS A 3 7.252 -2.559 3.298 1.00 0.00 O ATOM 48 CB CYS A 3 9.139 -2.207 5.563 1.00 0.00 C ATOM 49 SG CYS A 3 10.294 -2.362 6.936 1.00 0.00 S ATOM 0 H CYS A 3 10.074 -3.370 3.526 1.00 0.00 H new ATOM 0 HA CYS A 3 8.468 -4.219 5.797 1.00 0.00 H new ATOM 0 HB2 CYS A 3 9.628 -1.648 4.765 1.00 0.00 H new ATOM 0 HB3 CYS A 3 8.289 -1.611 5.895 1.00 0.00 H new ATOM 54 N LYS A 4 6.267 -3.870 4.840 1.00 0.00 N ATOM 55 CA LYS A 4 4.940 -3.721 4.325 1.00 0.00 C ATOM 56 C LYS A 4 4.206 -2.714 5.229 1.00 0.00 C ATOM 57 O LYS A 4 3.921 -2.997 6.387 1.00 0.00 O ATOM 58 CB LYS A 4 4.268 -5.113 4.327 1.00 0.00 C ATOM 59 CG LYS A 4 2.947 -5.206 3.585 1.00 0.00 C ATOM 60 CD LYS A 4 2.481 -6.659 3.423 1.00 0.00 C ATOM 61 CE LYS A 4 2.100 -7.345 4.736 1.00 0.00 C ATOM 62 NZ LYS A 4 0.796 -6.885 5.264 1.00 0.00 N ATOM 0 H LYS A 4 6.329 -4.481 5.655 1.00 0.00 H new ATOM 0 HA LYS A 4 4.923 -3.343 3.303 1.00 0.00 H new ATOM 0 HB2 LYS A 4 4.961 -5.832 3.889 1.00 0.00 H new ATOM 0 HB3 LYS A 4 4.105 -5.416 5.361 1.00 0.00 H new ATOM 0 HG2 LYS A 4 2.188 -4.639 4.124 1.00 0.00 H new ATOM 0 HG3 LYS A 4 3.050 -4.746 2.602 1.00 0.00 H new ATOM 0 HD2 LYS A 4 1.622 -6.681 2.752 1.00 0.00 H new ATOM 0 HD3 LYS A 4 3.275 -7.232 2.944 1.00 0.00 H new ATOM 0 HE2 LYS A 4 2.064 -8.423 4.581 1.00 0.00 H new ATOM 0 HE3 LYS A 4 2.875 -7.155 5.478 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 0.835 -6.849 6.303 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 0.586 -5.937 4.892 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 0.049 -7.546 4.969 1.00 0.00 H new ATOM 76 N THR A 5 3.952 -1.556 4.694 1.00 0.00 N ATOM 77 CA THR A 5 3.374 -0.435 5.410 1.00 0.00 C ATOM 78 C THR A 5 1.987 -0.059 4.832 1.00 0.00 C ATOM 79 O THR A 5 1.863 0.121 3.656 1.00 0.00 O ATOM 80 CB THR A 5 4.362 0.742 5.254 1.00 0.00 C ATOM 81 OG1 THR A 5 5.622 0.402 5.881 1.00 0.00 O ATOM 82 CG2 THR A 5 3.820 2.047 5.804 1.00 0.00 C ATOM 0 H THR A 5 4.145 -1.349 3.714 1.00 0.00 H new ATOM 0 HA THR A 5 3.219 -0.686 6.459 1.00 0.00 H new ATOM 0 HB THR A 5 4.513 0.904 4.187 1.00 0.00 H new ATOM 0 HG1 THR A 5 5.819 1.048 6.591 1.00 0.00 H new ATOM 0 HG21 THR A 5 4.560 2.835 5.665 1.00 0.00 H new ATOM 0 HG22 THR A 5 2.904 2.312 5.276 1.00 0.00 H new ATOM 0 HG23 THR A 5 3.606 1.933 6.867 1.00 0.00 H new ATOM 90 N PRO A 6 0.941 0.044 5.664 1.00 0.00 N ATOM 91 CA PRO A 6 -0.413 0.385 5.191 1.00 0.00 C ATOM 92 C PRO A 6 -0.510 1.812 4.653 1.00 0.00 C ATOM 93 O PRO A 6 -0.162 2.772 5.335 1.00 0.00 O ATOM 94 CB PRO A 6 -1.286 0.220 6.432 1.00 0.00 C ATOM 95 CG PRO A 6 -0.357 0.328 7.597 1.00 0.00 C ATOM 96 CD PRO A 6 0.997 -0.131 7.122 1.00 0.00 C ATOM 0 HA PRO A 6 -0.715 -0.249 4.357 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -2.057 0.989 6.473 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -1.797 -0.743 6.426 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -0.311 1.355 7.960 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -0.704 -0.288 8.426 1.00 0.00 H new ATOM 0 HD2 PRO A 6 1.797 0.462 7.565 1.00 0.00 H new ATOM 0 HD3 PRO A 6 1.184 -1.170 7.392 1.00 0.00 H new ATOM 104 N SER A 7 -0.975 1.921 3.436 1.00 0.00 N ATOM 105 CA SER A 7 -1.117 3.193 2.750 1.00 0.00 C ATOM 106 C SER A 7 -2.253 4.022 3.373 1.00 0.00 C ATOM 107 O SER A 7 -3.335 3.459 3.739 1.00 0.00 O ATOM 108 CB SER A 7 -1.446 2.886 1.317 1.00 0.00 C ATOM 109 OG SER A 7 -0.757 1.725 0.925 1.00 0.00 O ATOM 0 H SER A 7 -1.272 1.120 2.879 1.00 0.00 H new ATOM 0 HA SER A 7 -0.197 3.772 2.832 1.00 0.00 H new ATOM 0 HB2 SER A 7 -2.520 2.743 1.200 1.00 0.00 H new ATOM 0 HB3 SER A 7 -1.165 3.724 0.679 1.00 0.00 H new ATOM 0 HG SER A 7 0.070 1.976 0.463 1.00 0.00 H new ATOM 115 N GLY A 8 -2.051 5.322 3.452 1.00 0.00 N ATOM 116 CA GLY A 8 -2.998 6.188 4.077 1.00 0.00 C ATOM 117 C GLY A 8 -4.072 6.665 3.132 1.00 0.00 C ATOM 118 O GLY A 8 -5.253 6.660 3.482 1.00 0.00 O ATOM 0 H GLY A 8 -1.226 5.795 3.083 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -3.463 5.666 4.913 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -2.476 7.051 4.490 1.00 0.00 H new ATOM 122 N LYS A 9 -3.713 7.008 1.891 1.00 0.00 N ATOM 123 CA LYS A 9 -4.713 7.563 1.015 1.00 0.00 C ATOM 124 C LYS A 9 -5.409 6.537 0.213 1.00 0.00 C ATOM 125 O LYS A 9 -6.260 6.855 -0.638 1.00 0.00 O ATOM 126 CB LYS A 9 -4.210 8.657 0.144 1.00 0.00 C ATOM 127 CG LYS A 9 -3.074 8.321 -0.701 1.00 0.00 C ATOM 128 CD LYS A 9 -2.007 9.225 -0.337 1.00 0.00 C ATOM 129 CE LYS A 9 -1.014 9.316 -1.393 1.00 0.00 C ATOM 130 NZ LYS A 9 0.131 10.161 -0.932 1.00 0.00 N ATOM 0 H LYS A 9 -2.778 6.912 1.496 1.00 0.00 H new ATOM 0 HA LYS A 9 -5.442 8.010 1.692 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -5.027 8.993 -0.494 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -3.932 9.501 0.776 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -2.772 7.285 -0.550 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -3.330 8.428 -1.755 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -2.418 10.214 -0.134 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -1.533 8.882 0.583 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -0.660 8.320 -1.660 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -1.460 9.747 -2.289 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 0.872 10.170 -1.662 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -0.200 11.132 -0.763 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 0.519 9.769 -0.050 1.00 0.00 H new ATOM 193 N TYR A 13 -10.670 -0.863 -3.138 1.00 0.00 N ATOM 194 CA TYR A 13 -10.267 -2.218 -3.304 1.00 0.00 C ATOM 195 C TYR A 13 -8.942 -2.355 -3.984 1.00 0.00 C ATOM 196 O TYR A 13 -8.793 -2.033 -5.162 1.00 0.00 O ATOM 197 CB TYR A 13 -11.322 -3.009 -4.052 1.00 0.00 C ATOM 198 CG TYR A 13 -12.333 -3.626 -3.153 1.00 0.00 C ATOM 199 CD1 TYR A 13 -13.518 -2.984 -2.831 1.00 0.00 C ATOM 200 CD2 TYR A 13 -12.084 -4.862 -2.602 1.00 0.00 C ATOM 201 CE1 TYR A 13 -14.425 -3.569 -1.977 1.00 0.00 C ATOM 202 CE2 TYR A 13 -12.969 -5.459 -1.757 1.00 0.00 C ATOM 203 CZ TYR A 13 -14.148 -4.810 -1.439 1.00 0.00 C ATOM 204 OH TYR A 13 -15.039 -5.397 -0.585 1.00 0.00 O ATOM 0 HA TYR A 13 -10.155 -2.627 -2.300 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -11.827 -2.352 -4.760 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -10.836 -3.792 -4.634 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -13.732 -2.014 -3.255 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -11.163 -5.371 -2.846 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -15.346 -3.062 -1.730 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -12.752 -6.431 -1.339 1.00 0.00 H new ATOM 0 HH TYR A 13 -14.692 -6.268 -0.298 1.00 0.00 H new ATOM 214 N CYS A 14 -7.980 -2.850 -3.262 1.00 0.00 N ATOM 215 CA CYS A 14 -6.697 -3.129 -3.825 1.00 0.00 C ATOM 216 C CYS A 14 -6.734 -4.528 -4.449 1.00 0.00 C ATOM 217 O CYS A 14 -6.250 -5.503 -3.879 1.00 0.00 O ATOM 218 CB CYS A 14 -5.590 -3.031 -2.770 1.00 0.00 C ATOM 219 SG CYS A 14 -3.915 -2.781 -3.440 1.00 0.00 S ATOM 0 H CYS A 14 -8.065 -3.070 -2.270 1.00 0.00 H new ATOM 0 HA CYS A 14 -6.470 -2.387 -4.591 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -5.823 -2.207 -2.095 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -5.595 -3.943 -2.173 1.00 0.00 H new ATOM 224 N VAL A 15 -7.499 -4.640 -5.498 1.00 0.00 N ATOM 225 CA VAL A 15 -7.538 -5.838 -6.312 1.00 0.00 C ATOM 226 C VAL A 15 -6.279 -5.947 -7.174 1.00 0.00 C ATOM 227 O VAL A 15 -5.767 -7.035 -7.401 1.00 0.00 O ATOM 228 CB VAL A 15 -8.820 -5.916 -7.213 1.00 0.00 C ATOM 229 CG1 VAL A 15 -10.064 -6.109 -6.364 1.00 0.00 C ATOM 230 CG2 VAL A 15 -8.974 -4.663 -8.080 1.00 0.00 C ATOM 0 H VAL A 15 -8.122 -3.900 -5.821 1.00 0.00 H new ATOM 0 HA VAL A 15 -7.577 -6.682 -5.623 1.00 0.00 H new ATOM 0 HB VAL A 15 -8.701 -6.776 -7.872 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -10.941 -6.160 -7.010 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -9.977 -7.035 -5.796 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -10.169 -5.270 -5.676 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -9.872 -4.751 -8.691 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -9.056 -3.785 -7.439 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -8.103 -4.559 -8.728 1.00 0.00 H new ATOM 240 N ASN A 16 -5.764 -4.808 -7.579 1.00 0.00 N ATOM 241 CA ASN A 16 -4.608 -4.734 -8.450 1.00 0.00 C ATOM 242 C ASN A 16 -3.483 -3.988 -7.778 1.00 0.00 C ATOM 243 O ASN A 16 -3.626 -2.810 -7.403 1.00 0.00 O ATOM 244 CB ASN A 16 -5.000 -4.089 -9.805 1.00 0.00 C ATOM 245 CG ASN A 16 -3.822 -3.732 -10.726 1.00 0.00 C ATOM 246 OD1 ASN A 16 -2.737 -4.316 -10.666 1.00 0.00 O ATOM 247 ND2 ASN A 16 -4.043 -2.774 -11.600 1.00 0.00 N ATOM 0 H ASN A 16 -6.138 -3.897 -7.312 1.00 0.00 H new ATOM 0 HA ASN A 16 -4.251 -5.743 -8.653 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -5.662 -4.773 -10.337 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -5.572 -3.183 -9.606 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -3.307 -2.497 -12.250 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -4.950 -2.308 -11.627 1.00 0.00 H new ATOM 254 N ASN A 17 -2.359 -4.682 -7.659 1.00 0.00 N ATOM 255 CA ASN A 17 -1.130 -4.182 -7.020 1.00 0.00 C ATOM 256 C ASN A 17 -0.642 -2.904 -7.661 1.00 0.00 C ATOM 257 O ASN A 17 -0.006 -2.099 -7.023 1.00 0.00 O ATOM 258 CB ASN A 17 -0.010 -5.235 -7.098 1.00 0.00 C ATOM 259 CG ASN A 17 -0.284 -6.481 -6.277 1.00 0.00 C ATOM 260 OD1 ASN A 17 -0.904 -6.428 -5.226 1.00 0.00 O ATOM 261 ND2 ASN A 17 0.154 -7.613 -6.760 1.00 0.00 N ATOM 0 H ASN A 17 -2.265 -5.635 -8.011 1.00 0.00 H new ATOM 0 HA ASN A 17 -1.378 -3.978 -5.978 1.00 0.00 H new ATOM 0 HB2 ASN A 17 0.135 -5.522 -8.140 1.00 0.00 H new ATOM 0 HB3 ASN A 17 0.923 -4.785 -6.759 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -0.019 -8.483 -6.257 1.00 0.00 H new ATOM 0 HD22 ASN A 17 0.669 -7.627 -7.640 1.00 0.00 H new ATOM 268 N THR A 18 -0.961 -2.715 -8.918 1.00 0.00 N ATOM 269 CA THR A 18 -0.541 -1.540 -9.636 1.00 0.00 C ATOM 270 C THR A 18 -1.211 -0.252 -9.093 1.00 0.00 C ATOM 271 O THR A 18 -0.591 0.809 -9.094 1.00 0.00 O ATOM 272 CB THR A 18 -0.792 -1.721 -11.144 1.00 0.00 C ATOM 273 OG1 THR A 18 -0.162 -2.946 -11.556 1.00 0.00 O ATOM 274 CG2 THR A 18 -0.204 -0.568 -11.954 1.00 0.00 C ATOM 0 H THR A 18 -1.517 -3.369 -9.469 1.00 0.00 H new ATOM 0 HA THR A 18 0.530 -1.416 -9.478 1.00 0.00 H new ATOM 0 HB THR A 18 -1.867 -1.744 -11.321 1.00 0.00 H new ATOM 0 HG1 THR A 18 -0.777 -3.695 -11.412 1.00 0.00 H new ATOM 0 HG21 THR A 18 -0.401 -0.730 -13.014 1.00 0.00 H new ATOM 0 HG22 THR A 18 -0.663 0.369 -11.639 1.00 0.00 H new ATOM 0 HG23 THR A 18 0.872 -0.519 -11.788 1.00 0.00 H new ATOM 282 N ASN A 19 -2.430 -0.368 -8.553 1.00 0.00 N ATOM 283 CA ASN A 19 -3.134 0.795 -8.025 1.00 0.00 C ATOM 284 C ASN A 19 -2.488 1.144 -6.718 1.00 0.00 C ATOM 285 O ASN A 19 -2.224 2.304 -6.423 1.00 0.00 O ATOM 286 CB ASN A 19 -4.618 0.482 -7.795 1.00 0.00 C ATOM 287 CG ASN A 19 -5.429 1.719 -7.443 1.00 0.00 C ATOM 288 OD1 ASN A 19 -5.116 2.817 -7.869 1.00 0.00 O ATOM 289 ND2 ASN A 19 -6.480 1.543 -6.672 1.00 0.00 N ATOM 0 H ASN A 19 -2.941 -1.247 -8.473 1.00 0.00 H new ATOM 0 HA ASN A 19 -3.076 1.621 -8.734 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -5.032 0.024 -8.693 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -4.711 -0.249 -6.992 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -7.062 2.340 -6.413 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -6.713 0.610 -6.333 1.00 0.00 H new ATOM 296 N CYS A 20 -2.170 0.092 -5.968 1.00 0.00 N ATOM 297 CA CYS A 20 -1.487 0.201 -4.694 1.00 0.00 C ATOM 298 C CYS A 20 -0.194 0.869 -4.919 1.00 0.00 C ATOM 299 O CYS A 20 0.164 1.827 -4.241 1.00 0.00 O ATOM 300 CB CYS A 20 -1.141 -1.169 -4.171 1.00 0.00 C ATOM 301 SG CYS A 20 -0.624 -1.191 -2.450 1.00 0.00 S ATOM 0 H CYS A 20 -2.384 -0.869 -6.236 1.00 0.00 H new ATOM 0 HA CYS A 20 -2.132 0.739 -4.000 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.008 -1.819 -4.287 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -0.343 -1.589 -4.784 1.00 0.00 H new ATOM 306 N LYS A 21 0.496 0.350 -5.920 1.00 0.00 N ATOM 307 CA LYS A 21 1.778 0.764 -6.266 1.00 0.00 C ATOM 308 C LYS A 21 1.768 2.255 -6.506 1.00 0.00 C ATOM 309 O LYS A 21 2.538 2.969 -5.918 1.00 0.00 O ATOM 310 CB LYS A 21 2.242 0.030 -7.514 1.00 0.00 C ATOM 311 CG LYS A 21 3.706 -0.328 -7.547 1.00 0.00 C ATOM 312 CD LYS A 21 4.010 -1.287 -8.701 1.00 0.00 C ATOM 313 CE LYS A 21 3.632 -0.701 -10.056 1.00 0.00 C ATOM 314 NZ LYS A 21 3.821 -1.687 -11.156 1.00 0.00 N ATOM 0 H LYS A 21 0.135 -0.396 -6.514 1.00 0.00 H new ATOM 0 HA LYS A 21 2.469 0.535 -5.455 1.00 0.00 H new ATOM 0 HB2 LYS A 21 1.659 -0.886 -7.614 1.00 0.00 H new ATOM 0 HB3 LYS A 21 2.017 0.648 -8.383 1.00 0.00 H new ATOM 0 HG2 LYS A 21 4.303 0.577 -7.655 1.00 0.00 H new ATOM 0 HG3 LYS A 21 3.993 -0.788 -6.602 1.00 0.00 H new ATOM 0 HD2 LYS A 21 5.072 -1.531 -8.697 1.00 0.00 H new ATOM 0 HD3 LYS A 21 3.468 -2.220 -8.547 1.00 0.00 H new ATOM 0 HE2 LYS A 21 2.592 -0.376 -10.034 1.00 0.00 H new ATOM 0 HE3 LYS A 21 4.239 0.183 -10.252 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 3.554 -1.252 -12.062 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 4.819 -1.979 -11.193 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 3.223 -2.520 -10.982 1.00 0.00 H new ATOM 328 N ASN A 22 0.830 2.713 -7.332 1.00 0.00 N ATOM 329 CA ASN A 22 0.710 4.131 -7.664 1.00 0.00 C ATOM 330 C ASN A 22 0.458 4.961 -6.430 1.00 0.00 C ATOM 331 O ASN A 22 1.160 5.948 -6.191 1.00 0.00 O ATOM 332 CB ASN A 22 -0.392 4.397 -8.700 1.00 0.00 C ATOM 333 CG ASN A 22 -0.108 3.772 -10.053 1.00 0.00 C ATOM 334 OD1 ASN A 22 1.058 3.574 -10.436 1.00 0.00 O ATOM 335 ND2 ASN A 22 -1.149 3.475 -10.793 1.00 0.00 N ATOM 0 H ASN A 22 0.137 2.118 -7.787 1.00 0.00 H new ATOM 0 HA ASN A 22 1.663 4.424 -8.104 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -1.338 4.011 -8.321 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -0.513 5.473 -8.823 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -1.017 3.066 -11.718 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -2.091 3.653 -10.443 1.00 0.00 H new ATOM 342 N VAL A 23 -0.506 4.543 -5.622 1.00 0.00 N ATOM 343 CA VAL A 23 -0.843 5.256 -4.404 1.00 0.00 C ATOM 344 C VAL A 23 0.363 5.316 -3.455 1.00 0.00 C ATOM 345 O VAL A 23 0.673 6.373 -2.915 1.00 0.00 O ATOM 346 CB VAL A 23 -2.089 4.654 -3.687 1.00 0.00 C ATOM 347 CG1 VAL A 23 -2.365 5.380 -2.377 1.00 0.00 C ATOM 348 CG2 VAL A 23 -3.324 4.722 -4.597 1.00 0.00 C ATOM 0 H VAL A 23 -1.069 3.710 -5.792 1.00 0.00 H new ATOM 0 HA VAL A 23 -1.107 6.273 -4.693 1.00 0.00 H new ATOM 0 HB VAL A 23 -1.875 3.609 -3.465 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -3.239 4.942 -1.895 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -1.502 5.284 -1.719 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -2.552 6.435 -2.578 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -4.183 4.297 -4.077 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -3.532 5.761 -4.851 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -3.135 4.156 -5.509 1.00 0.00 H new ATOM 358 N CYS A 24 1.061 4.206 -3.313 1.00 0.00 N ATOM 359 CA CYS A 24 2.267 4.124 -2.492 1.00 0.00 C ATOM 360 C CYS A 24 3.384 4.985 -3.036 1.00 0.00 C ATOM 361 O CYS A 24 4.090 5.636 -2.284 1.00 0.00 O ATOM 362 CB CYS A 24 2.717 2.681 -2.339 1.00 0.00 C ATOM 363 SG CYS A 24 1.625 1.740 -1.265 1.00 0.00 S ATOM 0 H CYS A 24 0.811 3.326 -3.765 1.00 0.00 H new ATOM 0 HA CYS A 24 2.015 4.513 -1.506 1.00 0.00 H new ATOM 0 HB2 CYS A 24 2.755 2.208 -3.320 1.00 0.00 H new ATOM 0 HB3 CYS A 24 3.729 2.659 -1.935 1.00 0.00 H new ATOM 368 N ARG A 25 3.513 5.027 -4.335 1.00 0.00 N ATOM 369 CA ARG A 25 4.519 5.856 -4.973 1.00 0.00 C ATOM 370 C ARG A 25 4.156 7.333 -4.814 1.00 0.00 C ATOM 371 O ARG A 25 5.012 8.195 -4.816 1.00 0.00 O ATOM 372 CB ARG A 25 4.678 5.444 -6.434 1.00 0.00 C ATOM 373 CG ARG A 25 5.212 4.021 -6.562 1.00 0.00 C ATOM 374 CD ARG A 25 4.871 3.400 -7.902 1.00 0.00 C ATOM 375 NE ARG A 25 5.614 3.989 -9.009 1.00 0.00 N ATOM 376 CZ ARG A 25 5.088 4.427 -10.173 1.00 0.00 C ATOM 377 NH1 ARG A 25 3.769 4.352 -10.395 1.00 0.00 N ATOM 378 NH2 ARG A 25 5.893 4.936 -11.115 1.00 0.00 N ATOM 0 H ARG A 25 2.932 4.495 -4.983 1.00 0.00 H new ATOM 0 HA ARG A 25 5.485 5.710 -4.489 1.00 0.00 H new ATOM 0 HB2 ARG A 25 3.716 5.519 -6.940 1.00 0.00 H new ATOM 0 HB3 ARG A 25 5.357 6.134 -6.935 1.00 0.00 H new ATOM 0 HG2 ARG A 25 6.294 4.028 -6.431 1.00 0.00 H new ATOM 0 HG3 ARG A 25 4.798 3.406 -5.763 1.00 0.00 H new ATOM 0 HD2 ARG A 25 5.076 2.330 -7.863 1.00 0.00 H new ATOM 0 HD3 ARG A 25 3.803 3.514 -8.087 1.00 0.00 H new ATOM 0 HE ARG A 25 6.624 4.079 -8.894 1.00 0.00 H new ATOM 0 HH11 ARG A 25 3.153 3.962 -9.682 1.00 0.00 H new ATOM 0 HH12 ARG A 25 3.381 4.685 -11.277 1.00 0.00 H new ATOM 0 HH21 ARG A 25 6.898 4.991 -10.951 1.00 0.00 H new ATOM 0 HH22 ARG A 25 5.501 5.268 -11.996 1.00 0.00 H new ATOM 392 N THR A 26 2.867 7.594 -4.641 1.00 0.00 N ATOM 393 CA THR A 26 2.379 8.933 -4.376 1.00 0.00 C ATOM 394 C THR A 26 2.517 9.258 -2.852 1.00 0.00 C ATOM 395 O THR A 26 2.539 10.416 -2.447 1.00 0.00 O ATOM 396 CB THR A 26 0.899 9.066 -4.828 1.00 0.00 C ATOM 397 OG1 THR A 26 0.764 8.606 -6.176 1.00 0.00 O ATOM 398 CG2 THR A 26 0.420 10.515 -4.765 1.00 0.00 C ATOM 0 H THR A 26 2.136 6.884 -4.681 1.00 0.00 H new ATOM 0 HA THR A 26 2.977 9.647 -4.943 1.00 0.00 H new ATOM 0 HB THR A 26 0.293 8.464 -4.150 1.00 0.00 H new ATOM 0 HG1 THR A 26 0.667 7.631 -6.181 1.00 0.00 H new ATOM 0 HG21 THR A 26 -0.620 10.569 -5.088 1.00 0.00 H new ATOM 0 HG22 THR A 26 0.501 10.881 -3.741 1.00 0.00 H new ATOM 0 HG23 THR A 26 1.036 11.131 -5.420 1.00 0.00 H new ATOM 406 N GLU A 27 2.474 8.222 -2.014 1.00 0.00 N ATOM 407 CA GLU A 27 2.762 8.357 -0.572 1.00 0.00 C ATOM 408 C GLU A 27 4.240 8.674 -0.346 1.00 0.00 C ATOM 409 O GLU A 27 4.584 9.526 0.457 1.00 0.00 O ATOM 410 CB GLU A 27 2.358 7.072 0.191 1.00 0.00 C ATOM 411 CG GLU A 27 0.857 6.851 0.328 1.00 0.00 C ATOM 412 CD GLU A 27 0.212 7.733 1.339 1.00 0.00 C ATOM 413 OE1 GLU A 27 -0.684 7.239 2.044 1.00 0.00 O ATOM 414 OE2 GLU A 27 0.518 8.945 1.360 1.00 0.00 O ATOM 0 H GLU A 27 2.242 7.272 -2.304 1.00 0.00 H new ATOM 0 HA GLU A 27 2.170 9.185 -0.183 1.00 0.00 H new ATOM 0 HB2 GLU A 27 2.792 6.212 -0.320 1.00 0.00 H new ATOM 0 HB3 GLU A 27 2.798 7.106 1.188 1.00 0.00 H new ATOM 0 HG2 GLU A 27 0.384 7.017 -0.640 1.00 0.00 H new ATOM 0 HG3 GLU A 27 0.675 5.811 0.597 1.00 0.00 H new ATOM 421 N GLY A 28 5.088 7.999 -1.085 1.00 0.00 N ATOM 422 CA GLY A 28 6.516 8.210 -0.967 1.00 0.00 C ATOM 423 C GLY A 28 7.242 6.903 -0.780 1.00 0.00 C ATOM 424 O GLY A 28 8.225 6.815 -0.051 1.00 0.00 O ATOM 0 H GLY A 28 4.817 7.299 -1.775 1.00 0.00 H new ATOM 0 HA2 GLY A 28 6.888 8.712 -1.860 1.00 0.00 H new ATOM 0 HA3 GLY A 28 6.721 8.868 -0.123 1.00 0.00 H new ATOM 428 N PHE A 29 6.744 5.884 -1.428 1.00 0.00 N ATOM 429 CA PHE A 29 7.300 4.563 -1.334 1.00 0.00 C ATOM 430 C PHE A 29 7.710 4.096 -2.706 1.00 0.00 C ATOM 431 O PHE A 29 7.099 4.494 -3.698 1.00 0.00 O ATOM 432 CB PHE A 29 6.272 3.585 -0.765 1.00 0.00 C ATOM 433 CG PHE A 29 5.860 3.848 0.648 1.00 0.00 C ATOM 434 CD1 PHE A 29 6.444 3.160 1.691 1.00 0.00 C ATOM 435 CD2 PHE A 29 4.867 4.757 0.925 1.00 0.00 C ATOM 436 CE1 PHE A 29 6.040 3.378 2.989 1.00 0.00 C ATOM 437 CE2 PHE A 29 4.455 4.990 2.214 1.00 0.00 C ATOM 438 CZ PHE A 29 5.040 4.297 3.252 1.00 0.00 C ATOM 0 H PHE A 29 5.932 5.950 -2.042 1.00 0.00 H new ATOM 0 HA PHE A 29 8.164 4.596 -0.671 1.00 0.00 H new ATOM 0 HB2 PHE A 29 5.384 3.608 -1.396 1.00 0.00 H new ATOM 0 HB3 PHE A 29 6.681 2.576 -0.826 1.00 0.00 H new ATOM 0 HD1 PHE A 29 7.226 2.443 1.488 1.00 0.00 H new ATOM 0 HD2 PHE A 29 4.402 5.298 0.114 1.00 0.00 H new ATOM 0 HE1 PHE A 29 6.502 2.833 3.799 1.00 0.00 H new ATOM 0 HE2 PHE A 29 3.677 5.712 2.413 1.00 0.00 H new ATOM 0 HZ PHE A 29 4.718 4.471 4.268 1.00 0.00 H new ATOM 448 N PRO A 30 8.751 3.252 -2.788 1.00 0.00 N ATOM 449 CA PRO A 30 9.220 2.704 -4.061 1.00 0.00 C ATOM 450 C PRO A 30 8.139 1.888 -4.781 1.00 0.00 C ATOM 451 O PRO A 30 7.987 1.972 -6.006 1.00 0.00 O ATOM 452 CB PRO A 30 10.389 1.778 -3.668 1.00 0.00 C ATOM 453 CG PRO A 30 10.324 1.628 -2.182 1.00 0.00 C ATOM 454 CD PRO A 30 9.578 2.810 -1.651 1.00 0.00 C ATOM 0 HA PRO A 30 9.501 3.501 -4.750 1.00 0.00 H new ATOM 0 HB2 PRO A 30 10.301 0.810 -4.161 1.00 0.00 H new ATOM 0 HB3 PRO A 30 11.344 2.206 -3.974 1.00 0.00 H new ATOM 0 HG2 PRO A 30 9.819 0.701 -1.911 1.00 0.00 H new ATOM 0 HG3 PRO A 30 11.326 1.582 -1.756 1.00 0.00 H new ATOM 0 HD2 PRO A 30 8.964 2.541 -0.792 1.00 0.00 H new ATOM 0 HD3 PRO A 30 10.258 3.596 -1.323 1.00 0.00 H new ATOM 462 N THR A 31 7.379 1.119 -4.024 1.00 0.00 N ATOM 463 CA THR A 31 6.402 0.260 -4.604 1.00 0.00 C ATOM 464 C THR A 31 5.282 -0.022 -3.596 1.00 0.00 C ATOM 465 O THR A 31 5.369 0.382 -2.421 1.00 0.00 O ATOM 466 CB THR A 31 7.082 -1.061 -5.104 1.00 0.00 C ATOM 467 OG1 THR A 31 6.129 -1.963 -5.709 1.00 0.00 O ATOM 468 CG2 THR A 31 7.833 -1.754 -3.967 1.00 0.00 C ATOM 0 H THR A 31 7.431 1.082 -3.006 1.00 0.00 H new ATOM 0 HA THR A 31 5.952 0.750 -5.467 1.00 0.00 H new ATOM 0 HB THR A 31 7.801 -0.780 -5.873 1.00 0.00 H new ATOM 0 HG1 THR A 31 6.591 -2.773 -6.009 1.00 0.00 H new ATOM 0 HG21 THR A 31 8.296 -2.668 -4.340 1.00 0.00 H new ATOM 0 HG22 THR A 31 8.605 -1.088 -3.582 1.00 0.00 H new ATOM 0 HG23 THR A 31 7.135 -2.001 -3.167 1.00 0.00 H new ATOM 476 N GLY A 32 4.267 -0.703 -4.049 1.00 0.00 N ATOM 477 CA GLY A 32 3.134 -1.015 -3.255 1.00 0.00 C ATOM 478 C GLY A 32 2.518 -2.284 -3.745 1.00 0.00 C ATOM 479 O GLY A 32 2.673 -2.636 -4.925 1.00 0.00 O ATOM 0 H GLY A 32 4.213 -1.060 -5.003 1.00 0.00 H new ATOM 0 HA2 GLY A 32 3.426 -1.120 -2.210 1.00 0.00 H new ATOM 0 HA3 GLY A 32 2.408 -0.203 -3.303 1.00 0.00 H new ATOM 483 N SER A 33 1.867 -2.969 -2.874 1.00 0.00 N ATOM 484 CA SER A 33 1.251 -4.238 -3.149 1.00 0.00 C ATOM 485 C SER A 33 0.060 -4.478 -2.191 1.00 0.00 C ATOM 486 O SER A 33 0.025 -3.943 -1.089 1.00 0.00 O ATOM 487 CB SER A 33 2.311 -5.322 -3.065 1.00 0.00 C ATOM 488 OG SER A 33 3.170 -5.282 -4.197 1.00 0.00 O ATOM 0 H SER A 33 1.738 -2.658 -1.911 1.00 0.00 H new ATOM 0 HA SER A 33 0.836 -4.254 -4.157 1.00 0.00 H new ATOM 0 HB2 SER A 33 2.897 -5.193 -2.155 1.00 0.00 H new ATOM 0 HB3 SER A 33 1.833 -6.299 -3.001 1.00 0.00 H new ATOM 0 HG SER A 33 3.081 -4.415 -4.645 1.00 0.00 H new ATOM 494 N CYS A 34 -0.886 -5.271 -2.614 1.00 0.00 N ATOM 495 CA CYS A 34 -2.134 -5.414 -1.907 1.00 0.00 C ATOM 496 C CYS A 34 -2.062 -6.480 -0.833 1.00 0.00 C ATOM 497 O CYS A 34 -1.234 -7.393 -0.894 1.00 0.00 O ATOM 498 CB CYS A 34 -3.253 -5.721 -2.881 1.00 0.00 C ATOM 499 SG CYS A 34 -3.377 -4.546 -4.283 1.00 0.00 S ATOM 0 H CYS A 34 -0.816 -5.838 -3.459 1.00 0.00 H new ATOM 0 HA CYS A 34 -2.339 -4.467 -1.409 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -3.109 -6.726 -3.277 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -4.199 -5.724 -2.340 1.00 0.00 H new ATOM 504 N ASP A 35 -2.942 -6.353 0.125 1.00 0.00 N ATOM 505 CA ASP A 35 -2.992 -7.195 1.290 1.00 0.00 C ATOM 506 C ASP A 35 -4.442 -7.355 1.726 1.00 0.00 C ATOM 507 O ASP A 35 -5.311 -6.514 1.384 1.00 0.00 O ATOM 508 CB ASP A 35 -2.191 -6.480 2.354 1.00 0.00 C ATOM 509 CG ASP A 35 -2.175 -7.115 3.742 1.00 0.00 C ATOM 510 OD1 ASP A 35 -1.240 -7.880 4.037 1.00 0.00 O ATOM 511 OD2 ASP A 35 -3.035 -6.754 4.586 1.00 0.00 O ATOM 0 H ASP A 35 -3.668 -5.636 0.115 1.00 0.00 H new ATOM 0 HA ASP A 35 -2.588 -8.190 1.102 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -1.161 -6.396 2.006 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -2.579 -5.466 2.448 1.00 0.00 H new ATOM 516 N PHE A 36 -4.714 -8.398 2.455 1.00 0.00 N ATOM 517 CA PHE A 36 -6.026 -8.687 2.922 1.00 0.00 C ATOM 518 C PHE A 36 -5.937 -8.780 4.425 1.00 0.00 C ATOM 519 O PHE A 36 -5.369 -9.720 4.965 1.00 0.00 O ATOM 520 CB PHE A 36 -6.535 -10.028 2.328 1.00 0.00 C ATOM 521 CG PHE A 36 -8.005 -10.380 2.595 1.00 0.00 C ATOM 522 CD1 PHE A 36 -8.758 -10.998 1.613 1.00 0.00 C ATOM 523 CD2 PHE A 36 -8.620 -10.102 3.813 1.00 0.00 C ATOM 524 CE1 PHE A 36 -10.083 -11.334 1.837 1.00 0.00 C ATOM 525 CE2 PHE A 36 -9.941 -10.429 4.044 1.00 0.00 C ATOM 526 CZ PHE A 36 -10.674 -11.048 3.054 1.00 0.00 C ATOM 0 H PHE A 36 -4.013 -9.080 2.743 1.00 0.00 H new ATOM 0 HA PHE A 36 -6.728 -7.911 2.616 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -6.380 -10.004 1.249 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -5.914 -10.833 2.721 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -8.306 -11.222 0.658 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -8.051 -9.620 4.594 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -10.655 -11.820 1.060 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -10.398 -10.201 4.996 1.00 0.00 H new ATOM 0 HZ PHE A 36 -11.707 -11.309 3.229 1.00 0.00 H new ATOM 536 N HIS A 37 -6.464 -7.797 5.086 1.00 0.00 N ATOM 537 CA HIS A 37 -6.466 -7.804 6.533 1.00 0.00 C ATOM 538 C HIS A 37 -7.798 -7.246 7.012 1.00 0.00 C ATOM 539 O HIS A 37 -8.007 -6.999 8.198 1.00 0.00 O ATOM 540 CB HIS A 37 -5.284 -6.962 7.072 1.00 0.00 C ATOM 541 CG HIS A 37 -5.511 -5.483 7.136 1.00 0.00 C ATOM 542 ND1 HIS A 37 -5.826 -4.830 8.303 1.00 0.00 N ATOM 543 CD2 HIS A 37 -5.428 -4.533 6.190 1.00 0.00 C ATOM 544 CE1 HIS A 37 -5.922 -3.547 8.074 1.00 0.00 C ATOM 545 NE2 HIS A 37 -5.679 -3.326 6.799 1.00 0.00 N ATOM 0 H HIS A 37 -6.899 -6.979 4.659 1.00 0.00 H new ATOM 0 HA HIS A 37 -6.343 -8.820 6.907 1.00 0.00 H new ATOM 0 HB2 HIS A 37 -5.037 -7.316 8.073 1.00 0.00 H new ATOM 0 HB3 HIS A 37 -4.413 -7.150 6.444 1.00 0.00 H new ATOM 0 HD1 HIS A 37 -5.964 -5.278 9.209 1.00 0.00 H new ATOM 0 HD2 HIS A 37 -5.205 -4.688 5.145 1.00 0.00 H new ATOM 0 HE1 HIS A 37 -6.161 -2.793 8.809 1.00 0.00 H new ATOM 554 N VAL A 38 -8.669 -7.035 6.062 1.00 0.00 N ATOM 555 CA VAL A 38 -9.965 -6.430 6.255 1.00 0.00 C ATOM 556 C VAL A 38 -10.867 -7.012 5.228 1.00 0.00 C ATOM 557 O VAL A 38 -10.380 -7.617 4.324 1.00 0.00 O ATOM 558 CB VAL A 38 -9.942 -4.860 6.094 1.00 0.00 C ATOM 559 CG1 VAL A 38 -9.342 -4.175 7.307 1.00 0.00 C ATOM 560 CG2 VAL A 38 -9.153 -4.445 4.843 1.00 0.00 C ATOM 0 H VAL A 38 -8.490 -7.290 5.091 1.00 0.00 H new ATOM 0 HA VAL A 38 -10.300 -6.632 7.272 1.00 0.00 H new ATOM 0 HB VAL A 38 -10.980 -4.543 5.993 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -9.346 -3.096 7.154 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -9.932 -4.418 8.191 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -8.317 -4.518 7.449 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -9.153 -3.358 4.757 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -8.126 -4.802 4.925 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -9.619 -4.879 3.958 1.00 0.00 H new ATOM 570 N ALA A 39 -12.166 -6.820 5.373 1.00 0.00 N ATOM 571 CA ALA A 39 -13.142 -7.336 4.403 1.00 0.00 C ATOM 572 C ALA A 39 -12.867 -6.792 2.997 1.00 0.00 C ATOM 573 O ALA A 39 -13.143 -7.444 1.999 1.00 0.00 O ATOM 574 CB ALA A 39 -14.558 -6.998 4.843 1.00 0.00 C ATOM 0 H ALA A 39 -12.580 -6.310 6.153 1.00 0.00 H new ATOM 0 HA ALA A 39 -13.040 -8.421 4.366 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -15.268 -7.387 4.114 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -14.754 -7.448 5.816 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -14.668 -5.916 4.915 1.00 0.00 H new ATOM 580 N GLY A 40 -12.317 -5.595 2.953 1.00 0.00 N ATOM 581 CA GLY A 40 -11.940 -5.006 1.709 1.00 0.00 C ATOM 582 C GLY A 40 -10.503 -5.350 1.368 1.00 0.00 C ATOM 583 O GLY A 40 -9.863 -6.142 2.040 1.00 0.00 O ATOM 0 H GLY A 40 -12.126 -5.020 3.773 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -12.602 -5.359 0.918 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -12.057 -3.924 1.763 1.00 0.00 H new ATOM 587 N ARG A 41 -9.978 -4.729 0.377 1.00 0.00 N ATOM 588 CA ARG A 41 -8.639 -5.022 -0.049 1.00 0.00 C ATOM 589 C ARG A 41 -7.766 -3.835 0.182 1.00 0.00 C ATOM 590 O ARG A 41 -7.973 -2.777 -0.416 1.00 0.00 O ATOM 591 CB ARG A 41 -8.608 -5.494 -1.500 1.00 0.00 C ATOM 592 CG ARG A 41 -9.186 -6.879 -1.666 1.00 0.00 C ATOM 593 CD ARG A 41 -9.243 -7.382 -3.090 1.00 0.00 C ATOM 594 NE ARG A 41 -7.902 -7.623 -3.653 1.00 0.00 N ATOM 595 CZ ARG A 41 -7.520 -8.721 -4.331 1.00 0.00 C ATOM 596 NH1 ARG A 41 -8.347 -9.765 -4.454 1.00 0.00 N ATOM 597 NH2 ARG A 41 -6.301 -8.770 -4.872 1.00 0.00 N ATOM 0 H ARG A 41 -10.451 -4.006 -0.166 1.00 0.00 H new ATOM 0 HA ARG A 41 -8.248 -5.847 0.547 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -9.167 -4.793 -2.120 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -7.579 -5.487 -1.860 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -8.594 -7.577 -1.074 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -10.195 -6.887 -1.253 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -9.820 -8.306 -3.124 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -9.769 -6.655 -3.709 1.00 0.00 H new ATOM 0 HE ARG A 41 -7.202 -6.894 -3.517 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -9.275 -9.733 -4.032 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -8.050 -10.593 -4.970 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -5.666 -7.979 -4.770 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -6.005 -9.599 -5.387 1.00 0.00 H new ATOM 611 N LYS A 42 -6.776 -4.009 1.011 1.00 0.00 N ATOM 612 CA LYS A 42 -5.979 -2.921 1.454 1.00 0.00 C ATOM 613 C LYS A 42 -4.658 -2.901 0.713 1.00 0.00 C ATOM 614 O LYS A 42 -4.180 -3.920 0.254 1.00 0.00 O ATOM 615 CB LYS A 42 -5.794 -3.016 2.988 1.00 0.00 C ATOM 616 CG LYS A 42 -5.090 -1.827 3.659 1.00 0.00 C ATOM 617 CD LYS A 42 -5.770 -0.488 3.365 1.00 0.00 C ATOM 618 CE LYS A 42 -5.213 0.604 4.258 1.00 0.00 C ATOM 619 NZ LYS A 42 -5.737 1.973 3.917 1.00 0.00 N ATOM 0 H LYS A 42 -6.505 -4.915 1.394 1.00 0.00 H new ATOM 0 HA LYS A 42 -6.478 -1.977 1.234 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -6.776 -3.136 3.445 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -5.227 -3.920 3.210 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -5.065 -1.987 4.737 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -4.055 -1.785 3.319 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -5.621 -0.221 2.319 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -6.845 -0.579 3.520 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -5.458 0.376 5.295 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -4.126 0.608 4.181 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -4.941 2.636 3.825 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -6.258 1.931 3.018 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -6.374 2.299 4.672 1.00 0.00 H new ATOM 633 N CYS A 43 -4.144 -1.736 0.549 1.00 0.00 N ATOM 634 CA CYS A 43 -2.888 -1.500 -0.095 1.00 0.00 C ATOM 635 C CYS A 43 -1.827 -1.320 0.954 1.00 0.00 C ATOM 636 O CYS A 43 -2.089 -0.708 2.029 1.00 0.00 O ATOM 637 CB CYS A 43 -3.022 -0.244 -0.927 1.00 0.00 C ATOM 638 SG CYS A 43 -1.524 0.418 -1.683 1.00 0.00 S ATOM 0 H CYS A 43 -4.600 -0.882 0.870 1.00 0.00 H new ATOM 0 HA CYS A 43 -2.610 -2.339 -0.734 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -3.741 -0.442 -1.722 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -3.452 0.533 -0.296 1.00 0.00 H new ATOM 643 N TYR A 44 -0.684 -1.893 0.700 1.00 0.00 N ATOM 644 CA TYR A 44 0.449 -1.774 1.543 1.00 0.00 C ATOM 645 C TYR A 44 1.651 -1.444 0.725 1.00 0.00 C ATOM 646 O TYR A 44 1.900 -2.020 -0.323 1.00 0.00 O ATOM 647 CB TYR A 44 0.711 -3.029 2.342 1.00 0.00 C ATOM 648 CG TYR A 44 -0.185 -3.233 3.536 1.00 0.00 C ATOM 649 CD1 TYR A 44 -1.519 -3.507 3.385 1.00 0.00 C ATOM 650 CD2 TYR A 44 0.333 -3.197 4.818 1.00 0.00 C ATOM 651 CE1 TYR A 44 -2.322 -3.743 4.461 1.00 0.00 C ATOM 652 CE2 TYR A 44 -0.462 -3.421 5.908 1.00 0.00 C ATOM 653 CZ TYR A 44 -1.785 -3.701 5.725 1.00 0.00 C ATOM 654 OH TYR A 44 -2.574 -3.957 6.804 1.00 0.00 O ATOM 0 H TYR A 44 -0.521 -2.470 -0.125 1.00 0.00 H new ATOM 0 HA TYR A 44 0.241 -0.973 2.253 1.00 0.00 H new ATOM 0 HB2 TYR A 44 0.608 -3.889 1.680 1.00 0.00 H new ATOM 0 HB3 TYR A 44 1.746 -3.012 2.684 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -1.943 -3.537 2.392 1.00 0.00 H new ATOM 0 HD2 TYR A 44 1.383 -2.988 4.961 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -3.371 -3.961 4.321 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -0.047 -3.377 6.904 1.00 0.00 H new ATOM 0 HH TYR A 44 -2.041 -3.888 7.623 1.00 0.00 H new ATOM 664 N CYS A 45 2.373 -0.550 1.206 1.00 0.00 N ATOM 665 CA CYS A 45 3.515 -0.059 0.565 1.00 0.00 C ATOM 666 C CYS A 45 4.718 -0.846 0.987 1.00 0.00 C ATOM 667 O CYS A 45 4.841 -1.230 2.149 1.00 0.00 O ATOM 668 CB CYS A 45 3.660 1.393 0.933 1.00 0.00 C ATOM 669 SG CYS A 45 2.181 2.388 0.568 1.00 0.00 S ATOM 0 H CYS A 45 2.186 -0.107 2.106 1.00 0.00 H new ATOM 0 HA CYS A 45 3.424 -0.156 -0.517 1.00 0.00 H new ATOM 0 HB2 CYS A 45 3.885 1.469 1.997 1.00 0.00 H new ATOM 0 HB3 CYS A 45 4.511 1.812 0.396 1.00 0.00 H new ATOM 674 N TYR A 46 5.591 -1.093 0.054 1.00 0.00 N ATOM 675 CA TYR A 46 6.779 -1.837 0.316 1.00 0.00 C ATOM 676 C TYR A 46 7.978 -0.970 0.212 1.00 0.00 C ATOM 677 O TYR A 46 8.101 -0.168 -0.716 1.00 0.00 O ATOM 678 CB TYR A 46 6.907 -3.052 -0.584 1.00 0.00 C ATOM 679 CG TYR A 46 6.010 -4.206 -0.223 1.00 0.00 C ATOM 680 CD1 TYR A 46 6.554 -5.372 0.276 1.00 0.00 C ATOM 681 CD2 TYR A 46 4.632 -4.140 -0.383 1.00 0.00 C ATOM 682 CE1 TYR A 46 5.766 -6.444 0.596 1.00 0.00 C ATOM 683 CE2 TYR A 46 3.834 -5.193 -0.058 1.00 0.00 C ATOM 684 CZ TYR A 46 4.401 -6.352 0.431 1.00 0.00 C ATOM 685 OH TYR A 46 3.606 -7.431 0.727 1.00 0.00 O ATOM 0 H TYR A 46 5.495 -0.781 -0.912 1.00 0.00 H new ATOM 0 HA TYR A 46 6.707 -2.206 1.339 1.00 0.00 H new ATOM 0 HB2 TYR A 46 6.692 -2.751 -1.609 1.00 0.00 H new ATOM 0 HB3 TYR A 46 7.942 -3.394 -0.563 1.00 0.00 H new ATOM 0 HD1 TYR A 46 7.623 -5.440 0.417 1.00 0.00 H new ATOM 0 HD2 TYR A 46 4.186 -3.237 -0.772 1.00 0.00 H new ATOM 0 HE1 TYR A 46 6.210 -7.353 0.974 1.00 0.00 H new ATOM 0 HE2 TYR A 46 2.763 -5.122 -0.182 1.00 0.00 H new ATOM 0 HH TYR A 46 2.668 -7.203 0.558 1.00 0.00 H new ATOM 695 N LYS A 47 8.844 -1.110 1.165 1.00 0.00 N ATOM 696 CA LYS A 47 10.058 -0.344 1.213 1.00 0.00 C ATOM 697 C LYS A 47 11.166 -1.172 1.841 1.00 0.00 C ATOM 698 O LYS A 47 10.897 -2.015 2.723 1.00 0.00 O ATOM 699 CB LYS A 47 9.859 0.984 1.977 1.00 0.00 C ATOM 700 CG LYS A 47 9.360 0.834 3.410 1.00 0.00 C ATOM 701 CD LYS A 47 9.227 2.180 4.099 1.00 0.00 C ATOM 702 CE LYS A 47 8.728 2.028 5.532 1.00 0.00 C ATOM 703 NZ LYS A 47 9.710 1.317 6.398 1.00 0.00 N ATOM 0 H LYS A 47 8.732 -1.763 1.940 1.00 0.00 H new ATOM 0 HA LYS A 47 10.344 -0.089 0.193 1.00 0.00 H new ATOM 0 HB2 LYS A 47 10.807 1.522 1.993 1.00 0.00 H new ATOM 0 HB3 LYS A 47 9.151 1.601 1.424 1.00 0.00 H new ATOM 0 HG2 LYS A 47 8.394 0.328 3.409 1.00 0.00 H new ATOM 0 HG3 LYS A 47 10.049 0.204 3.972 1.00 0.00 H new ATOM 0 HD2 LYS A 47 10.192 2.686 4.101 1.00 0.00 H new ATOM 0 HD3 LYS A 47 8.538 2.811 3.538 1.00 0.00 H new ATOM 0 HE2 LYS A 47 8.524 3.014 5.950 1.00 0.00 H new ATOM 0 HE3 LYS A 47 7.785 1.481 5.530 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 9.328 1.237 7.362 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 9.886 0.366 6.015 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 10.602 1.851 6.422 1.00 0.00 H new ATOM 717 N PRO A 48 12.400 -0.992 1.381 1.00 0.00 N ATOM 718 CA PRO A 48 13.539 -1.703 1.919 1.00 0.00 C ATOM 719 C PRO A 48 13.959 -1.180 3.293 1.00 0.00 C ATOM 720 O PRO A 48 14.285 -0.011 3.476 1.00 0.00 O ATOM 721 CB PRO A 48 14.645 -1.463 0.885 1.00 0.00 C ATOM 722 CG PRO A 48 14.288 -0.174 0.230 1.00 0.00 C ATOM 723 CD PRO A 48 12.788 -0.080 0.275 1.00 0.00 C ATOM 0 HA PRO A 48 13.317 -2.758 2.077 1.00 0.00 H new ATOM 0 HB2 PRO A 48 15.624 -1.406 1.361 1.00 0.00 H new ATOM 0 HB3 PRO A 48 14.690 -2.275 0.159 1.00 0.00 H new ATOM 0 HG2 PRO A 48 14.746 0.667 0.751 1.00 0.00 H new ATOM 0 HG3 PRO A 48 14.649 -0.147 -0.798 1.00 0.00 H new ATOM 0 HD2 PRO A 48 12.458 0.941 0.466 1.00 0.00 H new ATOM 0 HD3 PRO A 48 12.341 -0.387 -0.670 1.00 0.00 H new ATOM 731 N CYS A 49 13.848 -2.036 4.238 1.00 0.00 N ATOM 732 CA CYS A 49 14.348 -1.817 5.566 1.00 0.00 C ATOM 733 C CYS A 49 15.514 -2.791 5.723 1.00 0.00 C ATOM 734 O CYS A 49 15.696 -3.609 4.822 1.00 0.00 O ATOM 735 CB CYS A 49 13.234 -2.132 6.568 1.00 0.00 C ATOM 736 SG CYS A 49 11.767 -1.072 6.449 1.00 0.00 S ATOM 0 H CYS A 49 13.394 -2.941 4.117 1.00 0.00 H new ATOM 0 HA CYS A 49 14.670 -0.790 5.739 1.00 0.00 H new ATOM 0 HB2 CYS A 49 12.926 -3.168 6.431 1.00 0.00 H new ATOM 0 HB3 CYS A 49 13.640 -2.051 7.576 1.00 0.00 H new ATOM 741 N PRO A 50 16.346 -2.710 6.784 1.00 0.00 N ATOM 742 CA PRO A 50 17.427 -3.697 7.016 1.00 0.00 C ATOM 743 C PRO A 50 16.875 -5.131 7.152 1.00 0.00 C ATOM 744 O PRO A 50 16.908 -5.897 6.159 1.00 0.00 O ATOM 745 CB PRO A 50 18.072 -3.232 8.338 1.00 0.00 C ATOM 746 CG PRO A 50 17.089 -2.289 8.947 1.00 0.00 C ATOM 747 CD PRO A 50 16.369 -1.644 7.803 1.00 0.00 C ATOM 748 OXT PRO A 50 16.314 -5.464 8.222 1.00 0.00 O ATOM 0 HA PRO A 50 18.132 -3.737 6.185 1.00 0.00 H new ATOM 0 HB2 PRO A 50 18.267 -4.077 8.998 1.00 0.00 H new ATOM 0 HB3 PRO A 50 19.028 -2.741 8.157 1.00 0.00 H new ATOM 0 HG2 PRO A 50 16.392 -2.818 9.597 1.00 0.00 H new ATOM 0 HG3 PRO A 50 17.593 -1.543 9.561 1.00 0.00 H new ATOM 0 HD2 PRO A 50 15.363 -1.332 8.083 1.00 0.00 H new ATOM 0 HD3 PRO A 50 16.891 -0.756 7.447 1.00 0.00 H new