USER MOD reduce.3.24.130724 H: found=0, std=0, add=429, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 429 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 24 THR OG1 : rot 44:sc= 0.322 USER MOD Set 1.2: A 65 ASN : amide:sc= -0.201 K(o=0.12,f=-7.5!) USER MOD Set 2.1: A 2 THR OG1 : rot 97:sc= 0.793 USER MOD Set 2.2: A 12 SER OG : rot 133:sc= -1.04 USER MOD Single : A 1 ILE N :NH3+ 148:sc= -0.0567 (180deg=-0.455) USER MOD Single : A 4 TYR OH : rot 110:sc= 0.0668 USER MOD Single : A 5 LYS NZ :NH3+ 161:sc= 0 (180deg=-0.224) USER MOD Single : A 6 THR OG1 : rot -136:sc= -2.54! USER MOD Single : A 11 THR OG1 : rot -72:sc= 0.303 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 GLN : amide:sc= -3.29! K(o=-3.3!,f=-0.32) USER MOD Single : A 20 ASN : amide:sc= -0.942 K(o=-0.94,f=-2.6!) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ -152:sc= 0.318 (180deg=-0.0496) USER MOD Single : A 26 THR OG1 : rot 22:sc= -2.01! USER MOD Single : A 28 CYS SG : rot -47:sc= 0.154 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 THR OG1 : rot 180:sc= 0 USER MOD Single : A 49 THR OG1 : rot 180:sc= 0.0049 USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD Single : A 53 TYR OH : rot -116:sc= 0.626 USER MOD Single : A 54 GLN : amide:sc= -25.5! C(o=-26!,f=-21!) USER MOD Single : A 57 LYS NZ :NH3+ -161:sc= -0.0542 (180deg=-0.429) USER MOD Single : A 60 SER OG : rot -42:sc= 1.18 USER MOD Single : A 61 THR OG1 : rot 180:sc= 0 USER MOD Single : A 67 HIS : no HD1:sc= -0.118 X(o=-0.12,f=-0.0091) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 15.818 4.290 -0.032 1.00 0.29 N ATOM 2 CA ILE A 1 14.510 4.235 -0.736 1.00 0.23 C ATOM 3 C ILE A 1 13.389 4.770 0.145 1.00 0.20 C ATOM 4 O ILE A 1 13.419 4.622 1.364 1.00 0.27 O ATOM 5 CB ILE A 1 14.162 2.795 -1.162 1.00 0.22 C ATOM 6 CG1 ILE A 1 12.764 2.737 -1.781 1.00 0.20 C ATOM 7 CG2 ILE A 1 14.258 1.855 0.028 1.00 0.28 C ATOM 8 CD1 ILE A 1 12.377 1.363 -2.287 1.00 0.19 C ATOM 0 H1 ILE A 1 16.416 3.500 -0.348 1.00 0.29 H new ATOM 0 H2 ILE A 1 16.291 5.191 -0.248 1.00 0.29 H new ATOM 0 H3 ILE A 1 15.663 4.218 0.994 1.00 0.29 H new ATOM 0 HA ILE A 1 14.604 4.860 -1.624 1.00 0.23 H new ATOM 0 HB ILE A 1 14.881 2.475 -1.916 1.00 0.22 H new ATOM 0 HG12 ILE A 1 12.034 3.059 -1.038 1.00 0.20 H new ATOM 0 HG13 ILE A 1 12.713 3.446 -2.607 1.00 0.20 H new ATOM 0 HG21 ILE A 1 14.010 0.842 -0.288 1.00 0.28 H new ATOM 0 HG22 ILE A 1 15.273 1.873 0.425 1.00 0.28 H new ATOM 0 HG23 ILE A 1 13.560 2.175 0.802 1.00 0.28 H new ATOM 0 HD11 ILE A 1 11.374 1.401 -2.712 1.00 0.19 H new ATOM 0 HD12 ILE A 1 13.084 1.045 -3.054 1.00 0.19 H new ATOM 0 HD13 ILE A 1 12.395 0.653 -1.460 1.00 0.19 H new ATOM 22 N THR A 2 12.400 5.388 -0.490 1.00 0.18 N ATOM 23 CA THR A 2 11.263 5.947 0.213 1.00 0.17 C ATOM 24 C THR A 2 9.959 5.393 -0.345 1.00 0.20 C ATOM 25 O THR A 2 9.894 4.980 -1.503 1.00 0.27 O ATOM 26 CB THR A 2 11.240 7.478 0.098 1.00 0.19 C ATOM 27 OG1 THR A 2 11.593 7.876 -1.232 1.00 0.26 O ATOM 28 CG2 THR A 2 12.192 8.108 1.097 1.00 0.19 C ATOM 0 H THR A 2 12.368 5.513 -1.502 1.00 0.18 H new ATOM 0 HA THR A 2 11.361 5.667 1.262 1.00 0.17 H new ATOM 0 HB THR A 2 10.230 7.823 0.320 1.00 0.19 H new ATOM 0 HG1 THR A 2 10.778 8.037 -1.752 1.00 0.26 H new ATOM 0 HG21 THR A 2 12.159 9.193 0.997 1.00 0.19 H new ATOM 0 HG22 THR A 2 11.896 7.828 2.108 1.00 0.19 H new ATOM 0 HG23 THR A 2 13.206 7.757 0.905 1.00 0.19 H new ATOM 36 N CYS A 3 8.923 5.389 0.484 1.00 0.16 N ATOM 37 CA CYS A 3 7.614 4.889 0.073 1.00 0.19 C ATOM 38 C CYS A 3 6.504 5.660 0.780 1.00 0.19 C ATOM 39 O CYS A 3 6.742 6.298 1.806 1.00 0.27 O ATOM 40 CB CYS A 3 7.483 3.393 0.381 1.00 0.24 C ATOM 41 SG CYS A 3 9.043 2.459 0.244 1.00 0.41 S ATOM 0 H CYS A 3 8.962 5.726 1.446 1.00 0.16 H new ATOM 0 HA CYS A 3 7.519 5.035 -1.003 1.00 0.19 H new ATOM 0 HB2 CYS A 3 7.090 3.275 1.391 1.00 0.24 H new ATOM 0 HB3 CYS A 3 6.751 2.957 -0.299 1.00 0.24 H new ATOM 46 N TYR A 4 5.294 5.604 0.231 1.00 0.16 N ATOM 47 CA TYR A 4 4.162 6.305 0.822 1.00 0.18 C ATOM 48 C TYR A 4 3.452 5.436 1.856 1.00 0.23 C ATOM 49 O TYR A 4 3.095 4.292 1.580 1.00 0.26 O ATOM 50 CB TYR A 4 3.198 6.740 -0.278 1.00 0.20 C ATOM 51 CG TYR A 4 3.727 7.891 -1.114 1.00 0.20 C ATOM 52 CD1 TYR A 4 4.180 9.064 -0.519 1.00 0.31 C ATOM 53 CD2 TYR A 4 3.771 7.805 -2.498 1.00 0.33 C ATOM 54 CE1 TYR A 4 4.659 10.113 -1.280 1.00 0.36 C ATOM 55 CE2 TYR A 4 4.248 8.850 -3.266 1.00 0.35 C ATOM 56 CZ TYR A 4 4.690 10.001 -2.652 1.00 0.28 C ATOM 57 OH TYR A 4 5.163 11.045 -3.413 1.00 0.35 O ATOM 0 H TYR A 4 5.074 5.083 -0.618 1.00 0.16 H new ATOM 0 HA TYR A 4 4.532 7.190 1.341 1.00 0.18 H new ATOM 0 HB2 TYR A 4 2.992 5.890 -0.929 1.00 0.20 H new ATOM 0 HB3 TYR A 4 2.250 7.032 0.173 1.00 0.20 H new ATOM 0 HD1 TYR A 4 4.157 9.156 0.557 1.00 0.31 H new ATOM 0 HD2 TYR A 4 3.426 6.904 -2.984 1.00 0.33 H new ATOM 0 HE1 TYR A 4 5.007 11.016 -0.801 1.00 0.36 H new ATOM 0 HE2 TYR A 4 4.274 8.765 -4.342 1.00 0.35 H new ATOM 0 HH TYR A 4 6.027 10.799 -3.805 1.00 0.35 H new ATOM 67 N LYS A 5 3.260 5.992 3.053 1.00 0.32 N ATOM 68 CA LYS A 5 2.605 5.272 4.145 1.00 0.40 C ATOM 69 C LYS A 5 1.089 5.455 4.114 1.00 0.49 C ATOM 70 O LYS A 5 0.594 6.576 4.155 1.00 0.86 O ATOM 71 CB LYS A 5 3.153 5.754 5.491 1.00 0.58 C ATOM 72 CG LYS A 5 4.672 5.728 5.576 1.00 0.92 C ATOM 73 CD LYS A 5 5.216 4.310 5.479 1.00 1.68 C ATOM 74 CE LYS A 5 4.893 3.501 6.726 1.00 2.11 C ATOM 75 NZ LYS A 5 5.413 2.109 6.635 1.00 2.69 N ATOM 0 H LYS A 5 3.550 6.941 3.291 1.00 0.32 H new ATOM 0 HA LYS A 5 2.819 4.211 4.016 1.00 0.40 H new ATOM 0 HB2 LYS A 5 2.805 6.771 5.672 1.00 0.58 H new ATOM 0 HB3 LYS A 5 2.742 5.130 6.285 1.00 0.58 H new ATOM 0 HG2 LYS A 5 5.092 6.335 4.774 1.00 0.92 H new ATOM 0 HG3 LYS A 5 4.992 6.177 6.516 1.00 0.92 H new ATOM 0 HD2 LYS A 5 4.793 3.816 4.604 1.00 1.68 H new ATOM 0 HD3 LYS A 5 6.296 4.343 5.335 1.00 1.68 H new ATOM 0 HE2 LYS A 5 5.322 3.993 7.599 1.00 2.11 H new ATOM 0 HE3 LYS A 5 3.813 3.476 6.873 1.00 2.11 H new ATOM 0 HZ1 LYS A 5 5.467 1.696 7.588 1.00 2.69 H new ATOM 0 HZ2 LYS A 5 4.775 1.538 6.045 1.00 2.69 H new ATOM 0 HZ3 LYS A 5 6.361 2.120 6.208 1.00 2.69 H new ATOM 89 N THR A 6 0.369 4.332 4.073 1.00 0.46 N ATOM 90 CA THR A 6 -1.101 4.320 4.032 1.00 0.50 C ATOM 91 C THR A 6 -1.756 5.420 4.881 1.00 0.60 C ATOM 92 O THR A 6 -2.649 6.110 4.391 1.00 0.64 O ATOM 93 CB THR A 6 -1.665 2.953 4.481 1.00 0.57 C ATOM 94 OG1 THR A 6 -1.459 1.975 3.458 1.00 1.51 O ATOM 95 CG2 THR A 6 -3.153 3.041 4.797 1.00 1.08 C ATOM 0 H THR A 6 0.787 3.401 4.067 1.00 0.46 H new ATOM 0 HA THR A 6 -1.350 4.512 2.988 1.00 0.50 H new ATOM 0 HB THR A 6 -1.134 2.660 5.387 1.00 0.57 H new ATOM 0 HG1 THR A 6 -2.274 1.442 3.346 1.00 1.51 H new ATOM 0 HG21 THR A 6 -3.517 2.062 5.109 1.00 1.08 H new ATOM 0 HG22 THR A 6 -3.313 3.761 5.600 1.00 1.08 H new ATOM 0 HG23 THR A 6 -3.695 3.363 3.908 1.00 1.08 H new ATOM 103 N PRO A 7 -1.354 5.586 6.163 1.00 0.71 N ATOM 104 CA PRO A 7 -1.941 6.593 7.051 1.00 0.85 C ATOM 105 C PRO A 7 -2.339 7.885 6.348 1.00 0.81 C ATOM 106 O PRO A 7 -1.726 8.290 5.363 1.00 0.76 O ATOM 107 CB PRO A 7 -0.825 6.845 8.052 1.00 0.97 C ATOM 108 CG PRO A 7 -0.159 5.521 8.193 1.00 1.03 C ATOM 109 CD PRO A 7 -0.304 4.814 6.863 1.00 0.76 C ATOM 0 HA PRO A 7 -2.876 6.244 7.489 1.00 0.85 H new ATOM 0 HB2 PRO A 7 -0.131 7.604 7.692 1.00 0.97 H new ATOM 0 HB3 PRO A 7 -1.217 7.198 9.006 1.00 0.97 H new ATOM 0 HG2 PRO A 7 0.892 5.643 8.453 1.00 1.03 H new ATOM 0 HG3 PRO A 7 -0.620 4.940 8.992 1.00 1.03 H new ATOM 0 HD2 PRO A 7 0.632 4.816 6.305 1.00 0.76 H new ATOM 0 HD3 PRO A 7 -0.595 3.772 6.994 1.00 0.76 H new ATOM 117 N ILE A 8 -3.369 8.525 6.894 1.00 0.89 N ATOM 118 CA ILE A 8 -3.909 9.772 6.353 1.00 0.90 C ATOM 119 C ILE A 8 -2.820 10.679 5.772 1.00 0.81 C ATOM 120 O ILE A 8 -2.928 11.111 4.625 1.00 0.77 O ATOM 121 CB ILE A 8 -4.711 10.546 7.422 1.00 1.04 C ATOM 122 CG1 ILE A 8 -5.880 9.693 7.923 1.00 1.15 C ATOM 123 CG2 ILE A 8 -5.210 11.870 6.860 1.00 1.08 C ATOM 124 CD1 ILE A 8 -6.620 10.302 9.094 1.00 1.82 C ATOM 0 H ILE A 8 -3.855 8.194 7.727 1.00 0.89 H new ATOM 0 HA ILE A 8 -4.577 9.485 5.540 1.00 0.90 H new ATOM 0 HB ILE A 8 -4.055 10.762 8.265 1.00 1.04 H new ATOM 0 HG12 ILE A 8 -6.581 9.536 7.103 1.00 1.15 H new ATOM 0 HG13 ILE A 8 -5.504 8.712 8.213 1.00 1.15 H new ATOM 0 HG21 ILE A 8 -5.773 12.402 7.627 1.00 1.08 H new ATOM 0 HG22 ILE A 8 -4.360 12.476 6.548 1.00 1.08 H new ATOM 0 HG23 ILE A 8 -5.855 11.681 6.002 1.00 1.08 H new ATOM 0 HD11 ILE A 8 -7.434 9.642 9.393 1.00 1.82 H new ATOM 0 HD12 ILE A 8 -5.933 10.433 9.930 1.00 1.82 H new ATOM 0 HD13 ILE A 8 -7.027 11.271 8.803 1.00 1.82 H new ATOM 136 N PRO A 9 -1.760 10.998 6.546 1.00 0.81 N ATOM 137 CA PRO A 9 -0.670 11.851 6.062 1.00 0.75 C ATOM 138 C PRO A 9 0.263 11.116 5.113 1.00 0.61 C ATOM 139 O PRO A 9 1.482 11.229 5.232 1.00 0.56 O ATOM 140 CB PRO A 9 0.074 12.212 7.341 1.00 0.84 C ATOM 141 CG PRO A 9 -0.123 11.023 8.207 1.00 0.89 C ATOM 142 CD PRO A 9 -1.533 10.581 7.948 1.00 0.90 C ATOM 0 HA PRO A 9 -1.041 12.707 5.498 1.00 0.75 H new ATOM 0 HB2 PRO A 9 1.131 12.399 7.151 1.00 0.84 H new ATOM 0 HB3 PRO A 9 -0.332 13.114 7.800 1.00 0.84 H new ATOM 0 HG2 PRO A 9 0.589 10.235 7.962 1.00 0.89 H new ATOM 0 HG3 PRO A 9 0.026 11.272 9.258 1.00 0.89 H new ATOM 0 HD2 PRO A 9 -1.648 9.504 8.072 1.00 0.90 H new ATOM 0 HD3 PRO A 9 -2.237 11.058 8.630 1.00 0.90 H new ATOM 150 N ILE A 10 -0.311 10.346 4.191 1.00 0.58 N ATOM 151 CA ILE A 10 0.477 9.605 3.219 1.00 0.46 C ATOM 152 C ILE A 10 1.647 10.447 2.728 1.00 0.36 C ATOM 153 O ILE A 10 1.484 11.368 1.926 1.00 0.40 O ATOM 154 CB ILE A 10 -0.378 9.130 2.021 1.00 0.52 C ATOM 155 CG1 ILE A 10 -1.126 7.850 2.393 1.00 0.68 C ATOM 156 CG2 ILE A 10 0.493 8.891 0.795 1.00 0.54 C ATOM 157 CD1 ILE A 10 -2.558 7.811 1.915 1.00 0.61 C ATOM 0 H ILE A 10 -1.319 10.221 4.100 1.00 0.58 H new ATOM 0 HA ILE A 10 0.860 8.718 3.723 1.00 0.46 H new ATOM 0 HB ILE A 10 -1.100 9.910 1.779 1.00 0.52 H new ATOM 0 HG12 ILE A 10 -0.592 6.996 1.977 1.00 0.68 H new ATOM 0 HG13 ILE A 10 -1.113 7.736 3.477 1.00 0.68 H new ATOM 0 HG21 ILE A 10 -0.130 8.558 -0.035 1.00 0.54 H new ATOM 0 HG22 ILE A 10 0.997 9.818 0.521 1.00 0.54 H new ATOM 0 HG23 ILE A 10 1.236 8.126 1.020 1.00 0.54 H new ATOM 0 HD11 ILE A 10 -3.018 6.871 2.219 1.00 0.61 H new ATOM 0 HD12 ILE A 10 -3.110 8.643 2.352 1.00 0.61 H new ATOM 0 HD13 ILE A 10 -2.581 7.891 0.828 1.00 0.61 H new ATOM 169 N THR A 11 2.824 10.129 3.243 1.00 0.30 N ATOM 170 CA THR A 11 4.037 10.839 2.886 1.00 0.27 C ATOM 171 C THR A 11 5.136 9.863 2.507 1.00 0.22 C ATOM 172 O THR A 11 5.066 8.676 2.829 1.00 0.24 O ATOM 173 CB THR A 11 4.533 11.733 4.041 1.00 0.33 C ATOM 174 OG1 THR A 11 4.471 11.015 5.279 1.00 0.38 O ATOM 175 CG2 THR A 11 3.705 13.004 4.140 1.00 0.39 C ATOM 0 H THR A 11 2.963 9.375 3.916 1.00 0.30 H new ATOM 0 HA THR A 11 3.797 11.473 2.032 1.00 0.27 H new ATOM 0 HB THR A 11 5.567 12.011 3.836 1.00 0.33 H new ATOM 0 HG1 THR A 11 3.535 10.915 5.553 1.00 0.38 H new ATOM 0 HG21 THR A 11 4.075 13.616 4.962 1.00 0.39 H new ATOM 0 HG22 THR A 11 3.783 13.563 3.207 1.00 0.39 H new ATOM 0 HG23 THR A 11 2.662 12.745 4.322 1.00 0.39 H new ATOM 183 N SER A 12 6.147 10.371 1.820 1.00 0.21 N ATOM 184 CA SER A 12 7.266 9.548 1.389 1.00 0.20 C ATOM 185 C SER A 12 8.347 9.525 2.460 1.00 0.25 C ATOM 186 O SER A 12 8.870 10.569 2.852 1.00 0.37 O ATOM 187 CB SER A 12 7.829 10.073 0.069 1.00 0.26 C ATOM 188 OG SER A 12 9.203 9.759 -0.067 1.00 0.58 O ATOM 0 H SER A 12 6.216 11.352 1.548 1.00 0.21 H new ATOM 0 HA SER A 12 6.913 8.528 1.234 1.00 0.20 H new ATOM 0 HB2 SER A 12 7.272 9.643 -0.763 1.00 0.26 H new ATOM 0 HB3 SER A 12 7.694 11.153 0.018 1.00 0.26 H new ATOM 0 HG SER A 12 9.367 9.385 -0.958 1.00 0.58 H new ATOM 194 N GLU A 13 8.678 8.327 2.930 1.00 0.19 N ATOM 195 CA GLU A 13 9.680 8.168 3.979 1.00 0.26 C ATOM 196 C GLU A 13 10.537 6.934 3.733 1.00 0.19 C ATOM 197 O GLU A 13 10.101 5.981 3.088 1.00 0.16 O ATOM 198 CB GLU A 13 9.005 8.067 5.349 1.00 0.36 C ATOM 199 CG GLU A 13 8.154 9.275 5.702 1.00 1.32 C ATOM 200 CD GLU A 13 7.512 9.157 7.071 1.00 1.92 C ATOM 201 OE1 GLU A 13 6.452 8.505 7.176 1.00 2.55 O ATOM 202 OE2 GLU A 13 8.069 9.717 8.039 1.00 2.36 O ATOM 0 H GLU A 13 8.268 7.453 2.602 1.00 0.19 H new ATOM 0 HA GLU A 13 10.326 9.046 3.962 1.00 0.26 H new ATOM 0 HB2 GLU A 13 8.380 7.174 5.371 1.00 0.36 H new ATOM 0 HB3 GLU A 13 9.772 7.938 6.113 1.00 0.36 H new ATOM 0 HG2 GLU A 13 8.773 10.172 5.671 1.00 1.32 H new ATOM 0 HG3 GLU A 13 7.375 9.399 4.949 1.00 1.32 H new ATOM 209 N THR A 14 11.758 6.958 4.255 1.00 0.23 N ATOM 210 CA THR A 14 12.679 5.844 4.090 1.00 0.20 C ATOM 211 C THR A 14 12.203 4.623 4.870 1.00 0.21 C ATOM 212 O THR A 14 11.543 4.753 5.900 1.00 0.24 O ATOM 213 CB THR A 14 14.097 6.219 4.551 1.00 0.23 C ATOM 214 OG1 THR A 14 14.497 7.457 3.950 1.00 0.29 O ATOM 215 CG2 THR A 14 15.090 5.129 4.177 1.00 0.25 C ATOM 0 H THR A 14 12.132 7.738 4.796 1.00 0.23 H new ATOM 0 HA THR A 14 12.705 5.604 3.027 1.00 0.20 H new ATOM 0 HB THR A 14 14.086 6.328 5.636 1.00 0.23 H new ATOM 0 HG1 THR A 14 15.400 7.689 4.250 1.00 0.29 H new ATOM 0 HG21 THR A 14 16.087 5.414 4.512 1.00 0.25 H new ATOM 0 HG22 THR A 14 14.800 4.193 4.655 1.00 0.25 H new ATOM 0 HG23 THR A 14 15.095 4.997 3.095 1.00 0.25 H new ATOM 223 N CYS A 15 12.542 3.435 4.373 1.00 0.23 N ATOM 224 CA CYS A 15 12.144 2.197 5.024 1.00 0.29 C ATOM 225 C CYS A 15 13.100 1.840 6.152 1.00 0.28 C ATOM 226 O CYS A 15 14.163 2.444 6.296 1.00 0.29 O ATOM 227 CB CYS A 15 12.108 1.056 4.009 1.00 0.35 C ATOM 228 SG CYS A 15 11.145 1.427 2.513 1.00 0.81 S ATOM 0 H CYS A 15 13.091 3.308 3.523 1.00 0.23 H new ATOM 0 HA CYS A 15 11.149 2.345 5.444 1.00 0.29 H new ATOM 0 HB2 CYS A 15 13.129 0.809 3.719 1.00 0.35 H new ATOM 0 HB3 CYS A 15 11.690 0.171 4.488 1.00 0.35 H new ATOM 233 N ALA A 16 12.709 0.854 6.946 1.00 0.34 N ATOM 234 CA ALA A 16 13.531 0.394 8.055 1.00 0.36 C ATOM 235 C ALA A 16 14.847 -0.172 7.529 1.00 0.32 C ATOM 236 O ALA A 16 14.944 -0.522 6.353 1.00 0.29 O ATOM 237 CB ALA A 16 12.780 -0.657 8.862 1.00 0.39 C ATOM 0 H ALA A 16 11.825 0.356 6.842 1.00 0.34 H new ATOM 0 HA ALA A 16 13.753 1.238 8.709 1.00 0.36 H new ATOM 0 HB1 ALA A 16 13.404 -0.995 9.690 1.00 0.39 H new ATOM 0 HB2 ALA A 16 11.859 -0.225 9.254 1.00 0.39 H new ATOM 0 HB3 ALA A 16 12.539 -1.504 8.220 1.00 0.39 H new ATOM 243 N PRO A 17 15.886 -0.264 8.378 1.00 0.38 N ATOM 244 CA PRO A 17 17.184 -0.795 7.955 1.00 0.40 C ATOM 245 C PRO A 17 17.072 -2.223 7.434 1.00 0.35 C ATOM 246 O PRO A 17 16.585 -3.113 8.130 1.00 0.36 O ATOM 247 CB PRO A 17 18.036 -0.754 9.227 1.00 0.50 C ATOM 248 CG PRO A 17 17.060 -0.635 10.349 1.00 0.61 C ATOM 249 CD PRO A 17 15.889 0.127 9.797 1.00 0.47 C ATOM 0 HA PRO A 17 17.610 -0.217 7.135 1.00 0.40 H new ATOM 0 HB2 PRO A 17 18.640 -1.656 9.325 1.00 0.50 H new ATOM 0 HB3 PRO A 17 18.724 0.091 9.213 1.00 0.50 H new ATOM 0 HG2 PRO A 17 16.753 -1.618 10.706 1.00 0.61 H new ATOM 0 HG3 PRO A 17 17.502 -0.112 11.197 1.00 0.61 H new ATOM 0 HD2 PRO A 17 14.958 -0.146 10.294 1.00 0.47 H new ATOM 0 HD3 PRO A 17 16.012 1.203 9.920 1.00 0.47 H new ATOM 257 N GLY A 18 17.526 -2.429 6.204 1.00 0.36 N ATOM 258 CA GLY A 18 17.467 -3.747 5.600 1.00 0.35 C ATOM 259 C GLY A 18 16.465 -3.830 4.462 1.00 0.32 C ATOM 260 O GLY A 18 16.547 -4.729 3.625 1.00 0.34 O ATOM 0 H GLY A 18 17.935 -1.705 5.613 1.00 0.36 H new ATOM 0 HA2 GLY A 18 18.456 -4.015 5.227 1.00 0.35 H new ATOM 0 HA3 GLY A 18 17.204 -4.480 6.363 1.00 0.35 H new ATOM 264 N GLN A 19 15.516 -2.896 4.429 1.00 0.28 N ATOM 265 CA GLN A 19 14.498 -2.877 3.382 1.00 0.26 C ATOM 266 C GLN A 19 15.062 -2.313 2.082 1.00 0.20 C ATOM 267 O GLN A 19 16.165 -1.768 2.059 1.00 0.41 O ATOM 268 CB GLN A 19 13.304 -2.032 3.818 1.00 0.40 C ATOM 269 CG GLN A 19 12.840 -2.305 5.237 1.00 0.48 C ATOM 270 CD GLN A 19 11.982 -3.545 5.344 1.00 0.59 C ATOM 271 OE1 GLN A 19 12.478 -4.644 5.597 1.00 1.44 O ATOM 272 NE2 GLN A 19 10.685 -3.373 5.139 1.00 0.53 N ATOM 0 H GLN A 19 15.431 -2.145 5.114 1.00 0.28 H new ATOM 0 HA GLN A 19 14.177 -3.905 3.212 1.00 0.26 H new ATOM 0 HB2 GLN A 19 13.566 -0.978 3.729 1.00 0.40 H new ATOM 0 HB3 GLN A 19 12.475 -2.213 3.134 1.00 0.40 H new ATOM 0 HG2 GLN A 19 13.710 -2.414 5.884 1.00 0.48 H new ATOM 0 HG3 GLN A 19 12.277 -1.446 5.602 1.00 0.48 H new ATOM 0 HE21 GLN A 19 10.320 -2.443 4.932 1.00 0.53 H new ATOM 0 HE22 GLN A 19 10.051 -4.170 5.188 1.00 0.53 H new ATOM 281 N ASN A 20 14.293 -2.445 1.004 1.00 0.19 N ATOM 282 CA ASN A 20 14.709 -1.941 -0.302 1.00 0.21 C ATOM 283 C ASN A 20 13.529 -1.839 -1.270 1.00 0.17 C ATOM 284 O ASN A 20 13.677 -1.338 -2.384 1.00 0.21 O ATOM 285 CB ASN A 20 15.789 -2.843 -0.903 1.00 0.36 C ATOM 286 CG ASN A 20 17.190 -2.428 -0.498 1.00 1.26 C ATOM 287 OD1 ASN A 20 17.462 -1.248 -0.277 1.00 2.05 O ATOM 288 ND2 ASN A 20 18.090 -3.401 -0.400 1.00 2.02 N ATOM 0 H ASN A 20 13.378 -2.897 1.009 1.00 0.19 H new ATOM 0 HA ASN A 20 15.113 -0.940 -0.151 1.00 0.21 H new ATOM 0 HB2 ASN A 20 15.614 -3.872 -0.588 1.00 0.36 H new ATOM 0 HB3 ASN A 20 15.709 -2.824 -1.990 1.00 0.36 H new ATOM 0 HD21 ASN A 20 19.050 -3.183 -0.132 1.00 2.02 H new ATOM 0 HD22 ASN A 20 17.821 -4.366 -0.592 1.00 2.02 H new ATOM 295 N LEU A 21 12.363 -2.324 -0.848 1.00 0.18 N ATOM 296 CA LEU A 21 11.170 -2.279 -1.685 1.00 0.18 C ATOM 297 C LEU A 21 9.964 -1.759 -0.916 1.00 0.21 C ATOM 298 O LEU A 21 9.974 -1.674 0.311 1.00 0.39 O ATOM 299 CB LEU A 21 10.846 -3.670 -2.229 1.00 0.21 C ATOM 300 CG LEU A 21 11.675 -4.122 -3.426 1.00 0.70 C ATOM 301 CD1 LEU A 21 11.443 -5.599 -3.693 1.00 1.20 C ATOM 302 CD2 LEU A 21 11.326 -3.293 -4.653 1.00 1.31 C ATOM 0 H LEU A 21 12.221 -2.752 0.067 1.00 0.18 H new ATOM 0 HA LEU A 21 11.382 -1.597 -2.508 1.00 0.18 H new ATOM 0 HB2 LEU A 21 10.978 -4.394 -1.425 1.00 0.21 H new ATOM 0 HB3 LEU A 21 9.793 -3.694 -2.510 1.00 0.21 H new ATOM 0 HG LEU A 21 12.731 -3.972 -3.201 1.00 0.70 H new ATOM 0 HD11 LEU A 21 12.040 -5.912 -4.550 1.00 1.20 H new ATOM 0 HD12 LEU A 21 11.735 -6.177 -2.817 1.00 1.20 H new ATOM 0 HD13 LEU A 21 10.387 -5.769 -3.904 1.00 1.20 H new ATOM 0 HD21 LEU A 21 11.925 -3.627 -5.500 1.00 1.31 H new ATOM 0 HD22 LEU A 21 10.268 -3.416 -4.886 1.00 1.31 H new ATOM 0 HD23 LEU A 21 11.534 -2.242 -4.453 1.00 1.31 H new ATOM 314 N CYS A 22 8.932 -1.410 -1.669 1.00 0.20 N ATOM 315 CA CYS A 22 7.679 -0.925 -1.109 1.00 0.21 C ATOM 316 C CYS A 22 6.543 -1.790 -1.642 1.00 0.20 C ATOM 317 O CYS A 22 6.609 -2.269 -2.774 1.00 0.31 O ATOM 318 CB CYS A 22 7.439 0.539 -1.490 1.00 0.24 C ATOM 319 SG CYS A 22 8.947 1.559 -1.573 1.00 0.35 S ATOM 0 H CYS A 22 8.939 -1.455 -2.688 1.00 0.20 H new ATOM 0 HA CYS A 22 7.725 -0.986 -0.022 1.00 0.21 H new ATOM 0 HB2 CYS A 22 6.941 0.571 -2.459 1.00 0.24 H new ATOM 0 HB3 CYS A 22 6.756 0.982 -0.765 1.00 0.24 H new ATOM 324 N TYR A 23 5.505 -1.996 -0.843 1.00 0.21 N ATOM 325 CA TYR A 23 4.390 -2.819 -1.278 1.00 0.20 C ATOM 326 C TYR A 23 3.058 -2.124 -1.054 1.00 0.19 C ATOM 327 O TYR A 23 2.886 -1.353 -0.106 1.00 0.20 O ATOM 328 CB TYR A 23 4.393 -4.173 -0.557 1.00 0.22 C ATOM 329 CG TYR A 23 4.116 -4.084 0.928 1.00 0.21 C ATOM 330 CD1 TYR A 23 2.814 -4.006 1.405 1.00 0.22 C ATOM 331 CD2 TYR A 23 5.155 -4.075 1.851 1.00 0.22 C ATOM 332 CE1 TYR A 23 2.556 -3.922 2.761 1.00 0.23 C ATOM 333 CE2 TYR A 23 4.907 -3.992 3.205 1.00 0.23 C ATOM 334 CZ TYR A 23 3.605 -3.922 3.656 1.00 0.23 C ATOM 335 OH TYR A 23 3.352 -3.834 5.006 1.00 0.25 O ATOM 0 H TYR A 23 5.413 -1.610 0.097 1.00 0.21 H new ATOM 0 HA TYR A 23 4.515 -2.984 -2.348 1.00 0.20 H new ATOM 0 HB2 TYR A 23 3.645 -4.819 -1.017 1.00 0.22 H new ATOM 0 HB3 TYR A 23 5.362 -4.650 -0.707 1.00 0.22 H new ATOM 0 HD1 TYR A 23 1.990 -4.011 0.706 1.00 0.22 H new ATOM 0 HD2 TYR A 23 6.175 -4.134 1.501 1.00 0.22 H new ATOM 0 HE1 TYR A 23 1.538 -3.857 3.117 1.00 0.23 H new ATOM 0 HE2 TYR A 23 5.727 -3.982 3.908 1.00 0.23 H new ATOM 0 HH TYR A 23 4.199 -3.848 5.499 1.00 0.25 H new ATOM 345 N THR A 24 2.128 -2.409 -1.948 1.00 0.18 N ATOM 346 CA THR A 24 0.782 -1.864 -1.873 1.00 0.18 C ATOM 347 C THR A 24 -0.215 -3.009 -1.778 1.00 0.16 C ATOM 348 O THR A 24 -0.482 -3.698 -2.760 1.00 0.18 O ATOM 349 CB THR A 24 0.440 -0.989 -3.096 1.00 0.22 C ATOM 350 OG1 THR A 24 1.409 0.057 -3.239 1.00 0.26 O ATOM 351 CG2 THR A 24 -0.950 -0.382 -2.955 1.00 0.25 C ATOM 0 H THR A 24 2.283 -3.024 -2.747 1.00 0.18 H new ATOM 0 HA THR A 24 0.727 -1.230 -0.988 1.00 0.18 H new ATOM 0 HB THR A 24 0.456 -1.622 -3.983 1.00 0.22 H new ATOM 0 HG1 THR A 24 2.308 -0.310 -3.110 1.00 0.26 H new ATOM 0 HG21 THR A 24 -1.170 0.231 -3.829 1.00 0.25 H new ATOM 0 HG22 THR A 24 -1.689 -1.179 -2.876 1.00 0.25 H new ATOM 0 HG23 THR A 24 -0.987 0.237 -2.059 1.00 0.25 H new ATOM 359 N LYS A 25 -0.764 -3.201 -0.588 1.00 0.16 N ATOM 360 CA LYS A 25 -1.705 -4.282 -0.335 1.00 0.17 C ATOM 361 C LYS A 25 -3.149 -3.819 -0.497 1.00 0.16 C ATOM 362 O LYS A 25 -3.623 -2.983 0.263 1.00 0.19 O ATOM 363 CB LYS A 25 -1.493 -4.794 1.090 1.00 0.23 C ATOM 364 CG LYS A 25 -1.773 -6.272 1.271 1.00 0.35 C ATOM 365 CD LYS A 25 -0.504 -7.024 1.627 1.00 0.60 C ATOM 366 CE LYS A 25 -0.729 -8.524 1.652 1.00 0.69 C ATOM 367 NZ LYS A 25 0.552 -9.275 1.547 1.00 0.75 N ATOM 0 H LYS A 25 -0.571 -2.616 0.225 1.00 0.16 H new ATOM 0 HA LYS A 25 -1.525 -5.075 -1.061 1.00 0.17 H new ATOM 0 HB2 LYS A 25 -0.464 -4.592 1.386 1.00 0.23 H new ATOM 0 HB3 LYS A 25 -2.136 -4.229 1.766 1.00 0.23 H new ATOM 0 HG2 LYS A 25 -2.516 -6.412 2.056 1.00 0.35 H new ATOM 0 HG3 LYS A 25 -2.198 -6.681 0.354 1.00 0.35 H new ATOM 0 HD2 LYS A 25 0.276 -6.785 0.904 1.00 0.60 H new ATOM 0 HD3 LYS A 25 -0.146 -6.693 2.602 1.00 0.60 H new ATOM 0 HE2 LYS A 25 -1.238 -8.800 2.575 1.00 0.69 H new ATOM 0 HE3 LYS A 25 -1.385 -8.807 0.829 1.00 0.69 H new ATOM 0 HZ1 LYS A 25 0.377 -10.199 1.103 1.00 0.75 H new ATOM 0 HZ2 LYS A 25 1.225 -8.734 0.967 1.00 0.75 H new ATOM 0 HZ3 LYS A 25 0.950 -9.417 2.497 1.00 0.75 H new ATOM 381 N THR A 26 -3.845 -4.372 -1.488 1.00 0.18 N ATOM 382 CA THR A 26 -5.238 -4.022 -1.731 1.00 0.21 C ATOM 383 C THR A 26 -6.150 -5.143 -1.252 1.00 0.24 C ATOM 384 O THR A 26 -5.906 -6.316 -1.537 1.00 0.28 O ATOM 385 CB THR A 26 -5.509 -3.752 -3.221 1.00 0.26 C ATOM 386 OG1 THR A 26 -5.339 -4.955 -3.973 1.00 0.35 O ATOM 387 CG2 THR A 26 -4.576 -2.678 -3.758 1.00 0.31 C ATOM 0 H THR A 26 -3.465 -5.064 -2.134 1.00 0.18 H new ATOM 0 HA THR A 26 -5.445 -3.108 -1.175 1.00 0.21 H new ATOM 0 HB THR A 26 -6.536 -3.400 -3.322 1.00 0.26 H new ATOM 0 HG1 THR A 26 -5.428 -5.728 -3.378 1.00 0.35 H new ATOM 0 HG21 THR A 26 -4.788 -2.506 -4.813 1.00 0.31 H new ATOM 0 HG22 THR A 26 -4.728 -1.753 -3.202 1.00 0.31 H new ATOM 0 HG23 THR A 26 -3.542 -3.004 -3.644 1.00 0.31 H new ATOM 395 N TRP A 27 -7.200 -4.782 -0.528 1.00 0.25 N ATOM 396 CA TRP A 27 -8.134 -5.772 0.003 1.00 0.31 C ATOM 397 C TRP A 27 -9.421 -5.117 0.497 1.00 0.37 C ATOM 398 O TRP A 27 -9.531 -3.891 0.567 1.00 0.38 O ATOM 399 CB TRP A 27 -7.474 -6.544 1.159 1.00 0.32 C ATOM 400 CG TRP A 27 -6.756 -5.639 2.114 1.00 0.30 C ATOM 401 CD1 TRP A 27 -7.072 -4.344 2.370 1.00 0.31 C ATOM 402 CD2 TRP A 27 -5.615 -5.935 2.930 1.00 0.32 C ATOM 403 NE1 TRP A 27 -6.202 -3.808 3.270 1.00 0.32 N ATOM 404 CE2 TRP A 27 -5.302 -4.759 3.640 1.00 0.32 C ATOM 405 CE3 TRP A 27 -4.827 -7.067 3.135 1.00 0.35 C ATOM 406 CZ2 TRP A 27 -4.241 -4.681 4.530 1.00 0.36 C ATOM 407 CZ3 TRP A 27 -3.771 -6.981 4.025 1.00 0.39 C ATOM 408 CH2 TRP A 27 -3.489 -5.799 4.710 1.00 0.39 C ATOM 0 H TRP A 27 -7.428 -3.816 -0.294 1.00 0.25 H new ATOM 0 HA TRP A 27 -8.389 -6.459 -0.804 1.00 0.31 H new ATOM 0 HB2 TRP A 27 -8.236 -7.106 1.699 1.00 0.32 H new ATOM 0 HB3 TRP A 27 -6.770 -7.270 0.752 1.00 0.32 H new ATOM 0 HD1 TRP A 27 -7.899 -3.813 1.922 1.00 0.31 H new ATOM 0 HE1 TRP A 27 -6.222 -2.847 3.612 1.00 0.32 H new ATOM 0 HE3 TRP A 27 -5.036 -7.988 2.612 1.00 0.35 H new ATOM 0 HZ2 TRP A 27 -4.021 -3.766 5.060 1.00 0.36 H new ATOM 0 HZ3 TRP A 27 -3.151 -7.849 4.193 1.00 0.39 H new ATOM 0 HH2 TRP A 27 -2.656 -5.772 5.397 1.00 0.39 H new ATOM 419 N CYS A 28 -10.390 -5.954 0.832 1.00 0.45 N ATOM 420 CA CYS A 28 -11.678 -5.496 1.338 1.00 0.54 C ATOM 421 C CYS A 28 -12.416 -6.650 2.011 1.00 0.62 C ATOM 422 O CYS A 28 -12.802 -7.617 1.353 1.00 0.64 O ATOM 423 CB CYS A 28 -12.510 -4.909 0.193 1.00 0.59 C ATOM 424 SG CYS A 28 -14.297 -5.268 0.279 1.00 1.31 S ATOM 0 H CYS A 28 -10.308 -6.968 0.762 1.00 0.45 H new ATOM 0 HA CYS A 28 -11.516 -4.715 2.081 1.00 0.54 H new ATOM 0 HB2 CYS A 28 -12.372 -3.828 0.180 1.00 0.59 H new ATOM 0 HB3 CYS A 28 -12.122 -5.291 -0.751 1.00 0.59 H new ATOM 0 HG CYS A 28 -14.474 -6.529 0.538 1.00 1.31 H new ATOM 534 N LYS A 37 -13.082 -0.026 1.736 1.00 0.68 N ATOM 535 CA LYS A 37 -11.911 -0.607 1.100 1.00 0.57 C ATOM 536 C LYS A 37 -10.631 -0.144 1.784 1.00 0.52 C ATOM 537 O LYS A 37 -10.420 1.051 1.993 1.00 0.60 O ATOM 538 CB LYS A 37 -11.882 -0.240 -0.384 1.00 0.62 C ATOM 539 CG LYS A 37 -13.017 -0.860 -1.184 1.00 0.84 C ATOM 540 CD LYS A 37 -12.887 -0.563 -2.671 1.00 1.27 C ATOM 541 CE LYS A 37 -13.076 0.916 -2.968 1.00 1.92 C ATOM 542 NZ LYS A 37 -12.997 1.202 -4.426 1.00 2.59 N ATOM 0 HA LYS A 37 -11.973 -1.691 1.197 1.00 0.57 H new ATOM 0 HB2 LYS A 37 -11.928 0.845 -0.483 1.00 0.62 H new ATOM 0 HB3 LYS A 37 -10.931 -0.559 -0.811 1.00 0.62 H new ATOM 0 HG2 LYS A 37 -13.025 -1.939 -1.028 1.00 0.84 H new ATOM 0 HG3 LYS A 37 -13.970 -0.478 -0.819 1.00 0.84 H new ATOM 0 HD2 LYS A 37 -11.905 -0.882 -3.021 1.00 1.27 H new ATOM 0 HD3 LYS A 37 -13.626 -1.143 -3.224 1.00 1.27 H new ATOM 0 HE2 LYS A 37 -14.043 1.243 -2.586 1.00 1.92 H new ATOM 0 HE3 LYS A 37 -12.314 1.492 -2.443 1.00 1.92 H new ATOM 0 HZ1 LYS A 37 -13.131 2.221 -4.588 1.00 2.59 H new ATOM 0 HZ2 LYS A 37 -12.065 0.914 -4.786 1.00 2.59 H new ATOM 0 HZ3 LYS A 37 -13.740 0.672 -4.925 1.00 2.59 H new ATOM 556 N VAL A 38 -9.780 -1.103 2.129 1.00 0.44 N ATOM 557 CA VAL A 38 -8.518 -0.810 2.797 1.00 0.42 C ATOM 558 C VAL A 38 -7.342 -1.135 1.889 1.00 0.33 C ATOM 559 O VAL A 38 -7.450 -1.977 1.000 1.00 0.29 O ATOM 560 CB VAL A 38 -8.389 -1.619 4.107 1.00 0.50 C ATOM 561 CG1 VAL A 38 -7.106 -1.278 4.860 1.00 1.00 C ATOM 562 CG2 VAL A 38 -9.601 -1.379 4.986 1.00 1.21 C ATOM 0 H VAL A 38 -9.942 -2.095 1.956 1.00 0.44 H new ATOM 0 HA VAL A 38 -8.508 0.254 3.032 1.00 0.42 H new ATOM 0 HB VAL A 38 -8.340 -2.676 3.844 1.00 0.50 H new ATOM 0 HG11 VAL A 38 -7.053 -1.868 5.775 1.00 1.00 H new ATOM 0 HG12 VAL A 38 -6.244 -1.505 4.232 1.00 1.00 H new ATOM 0 HG13 VAL A 38 -7.103 -0.217 5.112 1.00 1.00 H new ATOM 0 HG21 VAL A 38 -9.502 -1.953 5.907 1.00 1.21 H new ATOM 0 HG22 VAL A 38 -9.672 -0.318 5.225 1.00 1.21 H new ATOM 0 HG23 VAL A 38 -10.501 -1.693 4.458 1.00 1.21 H new ATOM 572 N ILE A 39 -6.230 -0.440 2.095 1.00 0.33 N ATOM 573 CA ILE A 39 -5.027 -0.671 1.313 1.00 0.28 C ATOM 574 C ILE A 39 -3.784 -0.378 2.149 1.00 0.33 C ATOM 575 O ILE A 39 -3.486 0.776 2.452 1.00 0.55 O ATOM 576 CB ILE A 39 -5.003 0.165 0.014 1.00 0.32 C ATOM 577 CG1 ILE A 39 -6.157 -0.256 -0.898 1.00 0.31 C ATOM 578 CG2 ILE A 39 -3.668 -0.005 -0.691 1.00 0.36 C ATOM 579 CD1 ILE A 39 -6.452 0.724 -2.010 1.00 0.40 C ATOM 0 H ILE A 39 -6.139 0.291 2.801 1.00 0.33 H new ATOM 0 HA ILE A 39 -5.029 -1.722 1.024 1.00 0.28 H new ATOM 0 HB ILE A 39 -5.127 1.219 0.263 1.00 0.32 H new ATOM 0 HG12 ILE A 39 -5.925 -1.227 -1.336 1.00 0.31 H new ATOM 0 HG13 ILE A 39 -7.055 -0.385 -0.294 1.00 0.31 H new ATOM 0 HG21 ILE A 39 -3.661 0.588 -1.605 1.00 0.36 H new ATOM 0 HG22 ILE A 39 -2.865 0.330 -0.035 1.00 0.36 H new ATOM 0 HG23 ILE A 39 -3.519 -1.056 -0.939 1.00 0.36 H new ATOM 0 HD11 ILE A 39 -7.282 0.353 -2.611 1.00 0.40 H new ATOM 0 HD12 ILE A 39 -6.717 1.691 -1.582 1.00 0.40 H new ATOM 0 HD13 ILE A 39 -5.570 0.836 -2.640 1.00 0.40 H new ATOM 591 N GLU A 40 -3.067 -1.438 2.520 1.00 0.22 N ATOM 592 CA GLU A 40 -1.867 -1.311 3.341 1.00 0.24 C ATOM 593 C GLU A 40 -0.663 -0.852 2.524 1.00 0.26 C ATOM 594 O GLU A 40 -0.484 -1.251 1.377 1.00 0.54 O ATOM 595 CB GLU A 40 -1.554 -2.646 4.032 1.00 0.28 C ATOM 596 CG GLU A 40 -0.258 -2.635 4.828 1.00 0.62 C ATOM 597 CD GLU A 40 -0.006 -3.944 5.550 1.00 1.31 C ATOM 598 OE1 GLU A 40 0.443 -4.907 4.895 1.00 2.21 O ATOM 599 OE2 GLU A 40 -0.263 -4.007 6.772 1.00 1.43 O ATOM 0 H GLU A 40 -3.299 -2.397 2.263 1.00 0.22 H new ATOM 0 HA GLU A 40 -2.066 -0.549 4.094 1.00 0.24 H new ATOM 0 HB2 GLU A 40 -2.377 -2.901 4.699 1.00 0.28 H new ATOM 0 HB3 GLU A 40 -1.500 -3.431 3.278 1.00 0.28 H new ATOM 0 HG2 GLU A 40 0.575 -2.429 4.156 1.00 0.62 H new ATOM 0 HG3 GLU A 40 -0.289 -1.824 5.555 1.00 0.62 H new ATOM 606 N LEU A 41 0.154 -0.004 3.136 1.00 0.19 N ATOM 607 CA LEU A 41 1.357 0.522 2.502 1.00 0.22 C ATOM 608 C LEU A 41 2.560 0.249 3.393 1.00 0.21 C ATOM 609 O LEU A 41 2.478 0.412 4.611 1.00 0.29 O ATOM 610 CB LEU A 41 1.215 2.031 2.267 1.00 0.34 C ATOM 611 CG LEU A 41 0.813 2.474 0.851 1.00 0.36 C ATOM 612 CD1 LEU A 41 -0.092 1.454 0.174 1.00 1.06 C ATOM 613 CD2 LEU A 41 0.132 3.833 0.892 1.00 1.30 C ATOM 0 H LEU A 41 0.002 0.338 4.085 1.00 0.19 H new ATOM 0 HA LEU A 41 1.498 0.030 1.540 1.00 0.22 H new ATOM 0 HB2 LEU A 41 0.474 2.416 2.967 1.00 0.34 H new ATOM 0 HB3 LEU A 41 2.165 2.505 2.515 1.00 0.34 H new ATOM 0 HG LEU A 41 1.727 2.549 0.262 1.00 0.36 H new ATOM 0 HD11 LEU A 41 -0.353 1.805 -0.824 1.00 1.06 H new ATOM 0 HD12 LEU A 41 0.429 0.499 0.098 1.00 1.06 H new ATOM 0 HD13 LEU A 41 -1.000 1.326 0.763 1.00 1.06 H new ATOM 0 HD21 LEU A 41 -0.146 4.131 -0.119 1.00 1.30 H new ATOM 0 HD22 LEU A 41 -0.763 3.773 1.512 1.00 1.30 H new ATOM 0 HD23 LEU A 41 0.816 4.570 1.313 1.00 1.30 H new ATOM 625 N GLY A 42 3.673 -0.165 2.800 1.00 0.21 N ATOM 626 CA GLY A 42 4.847 -0.452 3.605 1.00 0.22 C ATOM 627 C GLY A 42 6.079 -0.787 2.793 1.00 0.20 C ATOM 628 O GLY A 42 6.142 -0.511 1.596 1.00 0.24 O ATOM 0 H GLY A 42 3.785 -0.305 1.796 1.00 0.21 H new ATOM 0 HA2 GLY A 42 5.063 0.410 4.236 1.00 0.22 H new ATOM 0 HA3 GLY A 42 4.624 -1.286 4.270 1.00 0.22 H new ATOM 632 N CYS A 43 7.063 -1.383 3.461 1.00 0.21 N ATOM 633 CA CYS A 43 8.313 -1.758 2.826 1.00 0.21 C ATOM 634 C CYS A 43 8.627 -3.233 3.054 1.00 0.17 C ATOM 635 O CYS A 43 8.013 -3.884 3.901 1.00 0.22 O ATOM 636 CB CYS A 43 9.438 -0.900 3.393 1.00 0.26 C ATOM 637 SG CYS A 43 9.269 0.873 3.022 1.00 1.25 S ATOM 0 H CYS A 43 7.012 -1.617 4.453 1.00 0.21 H new ATOM 0 HA CYS A 43 8.220 -1.595 1.752 1.00 0.21 H new ATOM 0 HB2 CYS A 43 9.474 -1.033 4.474 1.00 0.26 H new ATOM 0 HB3 CYS A 43 10.389 -1.256 2.996 1.00 0.26 H new ATOM 642 N ALA A 44 9.588 -3.751 2.296 1.00 0.19 N ATOM 643 CA ALA A 44 9.993 -5.145 2.418 1.00 0.19 C ATOM 644 C ALA A 44 11.267 -5.407 1.629 1.00 0.18 C ATOM 645 O ALA A 44 11.476 -4.831 0.563 1.00 0.20 O ATOM 646 CB ALA A 44 8.874 -6.060 1.945 1.00 0.23 C ATOM 0 H ALA A 44 10.101 -3.224 1.589 1.00 0.19 H new ATOM 0 HA ALA A 44 10.196 -5.355 3.468 1.00 0.19 H new ATOM 0 HB1 ALA A 44 9.189 -7.099 2.041 1.00 0.23 H new ATOM 0 HB2 ALA A 44 7.985 -5.892 2.553 1.00 0.23 H new ATOM 0 HB3 ALA A 44 8.645 -5.845 0.901 1.00 0.23 H new ATOM 652 N ALA A 45 12.127 -6.267 2.166 1.00 0.19 N ATOM 653 CA ALA A 45 13.378 -6.605 1.501 1.00 0.21 C ATOM 654 C ALA A 45 13.105 -7.151 0.106 1.00 0.20 C ATOM 655 O ALA A 45 13.934 -7.035 -0.797 1.00 0.22 O ATOM 656 CB ALA A 45 14.159 -7.618 2.325 1.00 0.24 C ATOM 0 H ALA A 45 11.980 -6.741 3.057 1.00 0.19 H new ATOM 0 HA ALA A 45 13.978 -5.700 1.407 1.00 0.21 H new ATOM 0 HB1 ALA A 45 15.091 -7.861 1.815 1.00 0.24 H new ATOM 0 HB2 ALA A 45 14.381 -7.196 3.305 1.00 0.24 H new ATOM 0 HB3 ALA A 45 13.565 -8.524 2.446 1.00 0.24 H new ATOM 662 N THR A 46 11.926 -7.743 -0.055 1.00 0.19 N ATOM 663 CA THR A 46 11.508 -8.314 -1.325 1.00 0.21 C ATOM 664 C THR A 46 9.989 -8.273 -1.451 1.00 0.20 C ATOM 665 O THR A 46 9.280 -8.367 -0.448 1.00 0.22 O ATOM 666 CB THR A 46 11.978 -9.773 -1.467 1.00 0.24 C ATOM 667 OG1 THR A 46 11.638 -10.515 -0.290 1.00 0.25 O ATOM 668 CG2 THR A 46 13.479 -9.847 -1.704 1.00 0.31 C ATOM 0 H THR A 46 11.237 -7.839 0.691 1.00 0.19 H new ATOM 0 HA THR A 46 11.964 -7.717 -2.115 1.00 0.21 H new ATOM 0 HB THR A 46 11.473 -10.207 -2.330 1.00 0.24 H new ATOM 0 HG1 THR A 46 11.939 -11.442 -0.390 1.00 0.25 H new ATOM 0 HG21 THR A 46 13.781 -10.890 -1.800 1.00 0.31 H new ATOM 0 HG22 THR A 46 13.730 -9.311 -2.619 1.00 0.31 H new ATOM 0 HG23 THR A 46 14.003 -9.394 -0.863 1.00 0.31 H new ATOM 676 N CYS A 47 9.495 -8.120 -2.678 1.00 0.21 N ATOM 677 CA CYS A 47 8.055 -8.079 -2.920 1.00 0.24 C ATOM 678 C CYS A 47 7.347 -9.186 -2.132 1.00 0.25 C ATOM 679 O CYS A 47 7.686 -10.362 -2.272 1.00 0.32 O ATOM 680 CB CYS A 47 7.763 -8.231 -4.413 1.00 0.29 C ATOM 681 SG CYS A 47 5.986 -8.244 -4.825 1.00 0.32 S ATOM 0 H CYS A 47 10.068 -8.023 -3.516 1.00 0.21 H new ATOM 0 HA CYS A 47 7.677 -7.114 -2.583 1.00 0.24 H new ATOM 0 HB2 CYS A 47 8.244 -7.415 -4.952 1.00 0.29 H new ATOM 0 HB3 CYS A 47 8.214 -9.157 -4.768 1.00 0.29 H new ATOM 686 N PRO A 48 6.353 -8.831 -1.293 1.00 0.27 N ATOM 687 CA PRO A 48 5.624 -9.806 -0.477 1.00 0.33 C ATOM 688 C PRO A 48 4.565 -10.570 -1.266 1.00 0.36 C ATOM 689 O PRO A 48 4.184 -10.170 -2.366 1.00 0.36 O ATOM 690 CB PRO A 48 4.967 -8.927 0.583 1.00 0.38 C ATOM 691 CG PRO A 48 4.694 -7.655 -0.129 1.00 0.49 C ATOM 692 CD PRO A 48 5.849 -7.457 -1.073 1.00 0.35 C ATOM 0 HA PRO A 48 6.280 -10.581 -0.080 1.00 0.33 H new ATOM 0 HB2 PRO A 48 4.050 -9.377 0.963 1.00 0.38 H new ATOM 0 HB3 PRO A 48 5.625 -8.773 1.438 1.00 0.38 H new ATOM 0 HG2 PRO A 48 3.750 -7.705 -0.671 1.00 0.49 H new ATOM 0 HG3 PRO A 48 4.615 -6.824 0.572 1.00 0.49 H new ATOM 0 HD2 PRO A 48 5.530 -6.992 -2.006 1.00 0.35 H new ATOM 0 HD3 PRO A 48 6.615 -6.813 -0.641 1.00 0.35 H new ATOM 700 N THR A 49 4.097 -11.673 -0.691 1.00 0.42 N ATOM 701 CA THR A 49 3.078 -12.502 -1.326 1.00 0.49 C ATOM 702 C THR A 49 1.705 -12.232 -0.731 1.00 0.50 C ATOM 703 O THR A 49 1.582 -11.643 0.344 1.00 0.54 O ATOM 704 CB THR A 49 3.399 -14.001 -1.188 1.00 0.63 C ATOM 705 OG1 THR A 49 3.853 -14.289 0.140 1.00 0.69 O ATOM 706 CG2 THR A 49 4.454 -14.423 -2.198 1.00 0.68 C ATOM 0 H THR A 49 4.409 -12.015 0.218 1.00 0.42 H new ATOM 0 HA THR A 49 3.073 -12.239 -2.384 1.00 0.49 H new ATOM 0 HB THR A 49 2.487 -14.564 -1.385 1.00 0.63 H new ATOM 0 HG1 THR A 49 4.053 -15.245 0.217 1.00 0.69 H new ATOM 0 HG21 THR A 49 4.665 -15.486 -2.082 1.00 0.68 H new ATOM 0 HG22 THR A 49 4.088 -14.234 -3.207 1.00 0.68 H new ATOM 0 HG23 THR A 49 5.367 -13.852 -2.031 1.00 0.68 H new ATOM 714 N VAL A 50 0.674 -12.670 -1.441 1.00 0.54 N ATOM 715 CA VAL A 50 -0.701 -12.471 -0.996 1.00 0.58 C ATOM 716 C VAL A 50 -1.516 -13.763 -1.077 1.00 0.75 C ATOM 717 O VAL A 50 -0.998 -14.808 -1.472 1.00 0.84 O ATOM 718 CB VAL A 50 -1.394 -11.382 -1.829 1.00 0.50 C ATOM 719 CG1 VAL A 50 -0.835 -10.010 -1.496 1.00 0.42 C ATOM 720 CG2 VAL A 50 -1.260 -11.674 -3.315 1.00 0.57 C ATOM 0 H VAL A 50 0.763 -13.166 -2.328 1.00 0.54 H new ATOM 0 HA VAL A 50 -0.653 -12.156 0.046 1.00 0.58 H new ATOM 0 HB VAL A 50 -2.454 -11.385 -1.577 1.00 0.50 H new ATOM 0 HG11 VAL A 50 -1.341 -9.255 -2.098 1.00 0.42 H new ATOM 0 HG12 VAL A 50 -0.996 -9.798 -0.439 1.00 0.42 H new ATOM 0 HG13 VAL A 50 0.233 -9.990 -1.712 1.00 0.42 H new ATOM 0 HG21 VAL A 50 -1.758 -10.890 -3.886 1.00 0.57 H new ATOM 0 HG22 VAL A 50 -0.205 -11.706 -3.586 1.00 0.57 H new ATOM 0 HG23 VAL A 50 -1.721 -12.636 -3.540 1.00 0.57 H new ATOM 730 N GLU A 51 -2.797 -13.687 -0.698 1.00 0.81 N ATOM 731 CA GLU A 51 -3.673 -14.857 -0.724 1.00 0.98 C ATOM 732 C GLU A 51 -4.669 -14.803 -1.895 1.00 0.93 C ATOM 733 O GLU A 51 -4.269 -14.582 -3.038 1.00 0.92 O ATOM 734 CB GLU A 51 -4.394 -15.012 0.624 1.00 1.09 C ATOM 735 CG GLU A 51 -5.068 -13.746 1.128 1.00 0.99 C ATOM 736 CD GLU A 51 -5.473 -13.846 2.585 1.00 1.22 C ATOM 737 OE1 GLU A 51 -6.201 -14.798 2.935 1.00 1.39 O ATOM 738 OE2 GLU A 51 -5.059 -12.974 3.378 1.00 1.31 O ATOM 0 H GLU A 51 -3.245 -12.831 -0.372 1.00 0.81 H new ATOM 0 HA GLU A 51 -3.052 -15.738 -0.885 1.00 0.98 H new ATOM 0 HB2 GLU A 51 -5.145 -15.796 0.532 1.00 1.09 H new ATOM 0 HB3 GLU A 51 -3.674 -15.347 1.370 1.00 1.09 H new ATOM 0 HG2 GLU A 51 -4.391 -12.902 0.999 1.00 0.99 H new ATOM 0 HG3 GLU A 51 -5.951 -13.542 0.522 1.00 0.99 H new ATOM 745 N SER A 52 -5.959 -15.027 -1.618 1.00 0.98 N ATOM 746 CA SER A 52 -6.982 -15.028 -2.667 1.00 0.97 C ATOM 747 C SER A 52 -7.696 -13.676 -2.863 1.00 0.78 C ATOM 748 O SER A 52 -7.515 -13.007 -3.880 1.00 0.75 O ATOM 749 CB SER A 52 -8.021 -16.111 -2.373 1.00 1.11 C ATOM 750 OG SER A 52 -9.004 -16.165 -3.393 1.00 1.15 O ATOM 0 H SER A 52 -6.317 -15.209 -0.680 1.00 0.98 H new ATOM 0 HA SER A 52 -6.452 -15.230 -3.598 1.00 0.97 H new ATOM 0 HB2 SER A 52 -7.528 -17.079 -2.287 1.00 1.11 H new ATOM 0 HB3 SER A 52 -8.498 -15.911 -1.414 1.00 1.11 H new ATOM 0 HG SER A 52 -9.656 -16.866 -3.183 1.00 1.15 H new ATOM 756 N TYR A 53 -8.516 -13.300 -1.879 1.00 0.73 N ATOM 757 CA TYR A 53 -9.337 -12.074 -1.932 1.00 0.62 C ATOM 758 C TYR A 53 -8.552 -10.762 -1.816 1.00 0.57 C ATOM 759 O TYR A 53 -9.058 -9.793 -1.249 1.00 0.72 O ATOM 760 CB TYR A 53 -10.366 -12.125 -0.803 1.00 0.64 C ATOM 761 CG TYR A 53 -9.756 -12.417 0.554 1.00 0.69 C ATOM 762 CD1 TYR A 53 -9.028 -11.448 1.241 1.00 0.66 C ATOM 763 CD2 TYR A 53 -9.905 -13.663 1.147 1.00 0.93 C ATOM 764 CE1 TYR A 53 -8.469 -11.717 2.476 1.00 0.77 C ATOM 765 CE2 TYR A 53 -9.349 -13.939 2.381 1.00 1.05 C ATOM 766 CZ TYR A 53 -8.634 -12.963 3.042 1.00 0.94 C ATOM 767 OH TYR A 53 -8.080 -13.234 4.272 1.00 1.10 O ATOM 0 H TYR A 53 -8.634 -13.834 -1.018 1.00 0.73 H new ATOM 0 HA TYR A 53 -9.796 -12.065 -2.921 1.00 0.62 H new ATOM 0 HB2 TYR A 53 -10.893 -11.172 -0.759 1.00 0.64 H new ATOM 0 HB3 TYR A 53 -11.108 -12.890 -1.032 1.00 0.64 H new ATOM 0 HD1 TYR A 53 -8.898 -10.470 0.801 1.00 0.66 H new ATOM 0 HD2 TYR A 53 -10.466 -14.431 0.634 1.00 0.93 H new ATOM 0 HE1 TYR A 53 -7.906 -10.955 2.995 1.00 0.77 H new ATOM 0 HE2 TYR A 53 -9.474 -14.915 2.826 1.00 1.05 H new ATOM 0 HH TYR A 53 -7.402 -13.935 4.178 1.00 1.10 H new ATOM 777 N GLN A 54 -7.348 -10.701 -2.358 1.00 0.61 N ATOM 778 CA GLN A 54 -6.551 -9.480 -2.270 1.00 0.70 C ATOM 779 C GLN A 54 -5.601 -9.346 -3.456 1.00 0.66 C ATOM 780 O GLN A 54 -5.574 -10.194 -4.349 1.00 0.81 O ATOM 781 CB GLN A 54 -5.755 -9.458 -0.962 1.00 0.85 C ATOM 782 CG GLN A 54 -4.506 -10.305 -1.032 1.00 0.89 C ATOM 783 CD GLN A 54 -4.802 -11.674 -1.599 1.00 1.62 C ATOM 784 OE1 GLN A 54 -4.075 -12.180 -2.449 1.00 2.37 O ATOM 785 NE2 GLN A 54 -5.884 -12.274 -1.133 1.00 1.90 N ATOM 0 H GLN A 54 -6.901 -11.469 -2.858 1.00 0.61 H new ATOM 0 HA GLN A 54 -7.239 -8.635 -2.289 1.00 0.70 H new ATOM 0 HB2 GLN A 54 -5.481 -8.430 -0.724 1.00 0.85 H new ATOM 0 HB3 GLN A 54 -6.387 -9.815 -0.149 1.00 0.85 H new ATOM 0 HG2 GLN A 54 -3.760 -9.806 -1.651 1.00 0.89 H new ATOM 0 HG3 GLN A 54 -4.077 -10.407 -0.035 1.00 0.89 H new ATOM 0 HE21 GLN A 54 -6.458 -11.814 -0.426 1.00 1.90 H new ATOM 0 HE22 GLN A 54 -6.145 -13.197 -1.480 1.00 1.90 H new ATOM 794 N ASP A 55 -4.825 -8.269 -3.450 1.00 0.50 N ATOM 795 CA ASP A 55 -3.857 -8.002 -4.502 1.00 0.46 C ATOM 796 C ASP A 55 -2.693 -7.203 -3.931 1.00 0.40 C ATOM 797 O ASP A 55 -2.808 -6.613 -2.859 1.00 0.38 O ATOM 798 CB ASP A 55 -4.507 -7.239 -5.658 1.00 0.49 C ATOM 799 CG ASP A 55 -3.773 -7.438 -6.968 1.00 0.70 C ATOM 800 OD1 ASP A 55 -4.088 -8.410 -7.685 1.00 0.90 O ATOM 801 OD2 ASP A 55 -2.881 -6.619 -7.279 1.00 0.84 O ATOM 0 H ASP A 55 -4.850 -7.559 -2.718 1.00 0.50 H new ATOM 0 HA ASP A 55 -3.488 -8.952 -4.890 1.00 0.46 H new ATOM 0 HB2 ASP A 55 -5.540 -7.567 -5.770 1.00 0.49 H new ATOM 0 HB3 ASP A 55 -4.534 -6.176 -5.418 1.00 0.49 H new ATOM 806 N ILE A 56 -1.571 -7.191 -4.637 1.00 0.38 N ATOM 807 CA ILE A 56 -0.400 -6.462 -4.173 1.00 0.34 C ATOM 808 C ILE A 56 0.464 -5.977 -5.331 1.00 0.33 C ATOM 809 O ILE A 56 0.507 -6.598 -6.394 1.00 0.36 O ATOM 810 CB ILE A 56 0.463 -7.326 -3.232 1.00 0.37 C ATOM 811 CG1 ILE A 56 1.596 -6.491 -2.634 1.00 0.62 C ATOM 812 CG2 ILE A 56 1.020 -8.530 -3.976 1.00 0.49 C ATOM 813 CD1 ILE A 56 1.635 -6.524 -1.124 1.00 0.55 C ATOM 0 H ILE A 56 -1.447 -7.674 -5.527 1.00 0.38 H new ATOM 0 HA ILE A 56 -0.775 -5.596 -3.627 1.00 0.34 H new ATOM 0 HB ILE A 56 -0.166 -7.688 -2.418 1.00 0.37 H new ATOM 0 HG12 ILE A 56 2.548 -6.853 -3.022 1.00 0.62 H new ATOM 0 HG13 ILE A 56 1.489 -5.458 -2.965 1.00 0.62 H new ATOM 0 HG21 ILE A 56 1.627 -9.129 -3.297 1.00 0.49 H new ATOM 0 HG22 ILE A 56 0.197 -9.135 -4.357 1.00 0.49 H new ATOM 0 HG23 ILE A 56 1.636 -8.190 -4.809 1.00 0.49 H new ATOM 0 HD11 ILE A 56 2.463 -5.911 -0.768 1.00 0.55 H new ATOM 0 HD12 ILE A 56 0.698 -6.134 -0.727 1.00 0.55 H new ATOM 0 HD13 ILE A 56 1.773 -7.551 -0.786 1.00 0.55 H new ATOM 825 N LYS A 57 1.150 -4.862 -5.110 1.00 0.34 N ATOM 826 CA LYS A 57 2.035 -4.289 -6.118 1.00 0.36 C ATOM 827 C LYS A 57 3.375 -3.914 -5.496 1.00 0.33 C ATOM 828 O LYS A 57 3.428 -3.194 -4.499 1.00 0.53 O ATOM 829 CB LYS A 57 1.395 -3.058 -6.758 1.00 0.40 C ATOM 830 CG LYS A 57 0.031 -3.330 -7.372 1.00 1.32 C ATOM 831 CD LYS A 57 -0.586 -2.068 -7.952 1.00 1.62 C ATOM 832 CE LYS A 57 -1.017 -1.103 -6.858 1.00 2.06 C ATOM 833 NZ LYS A 57 -2.056 -1.698 -5.972 1.00 2.48 N ATOM 0 H LYS A 57 1.110 -4.334 -4.238 1.00 0.34 H new ATOM 0 HA LYS A 57 2.202 -5.038 -6.892 1.00 0.36 H new ATOM 0 HB2 LYS A 57 1.295 -2.277 -6.004 1.00 0.40 H new ATOM 0 HB3 LYS A 57 2.061 -2.672 -7.530 1.00 0.40 H new ATOM 0 HG2 LYS A 57 0.128 -4.081 -8.156 1.00 1.32 H new ATOM 0 HG3 LYS A 57 -0.633 -3.745 -6.614 1.00 1.32 H new ATOM 0 HD2 LYS A 57 0.134 -1.578 -8.607 1.00 1.62 H new ATOM 0 HD3 LYS A 57 -1.447 -2.332 -8.566 1.00 1.62 H new ATOM 0 HE2 LYS A 57 -0.150 -0.819 -6.261 1.00 2.06 H new ATOM 0 HE3 LYS A 57 -1.405 -0.190 -7.311 1.00 2.06 H new ATOM 0 HZ1 LYS A 57 -2.551 -0.940 -5.459 1.00 2.48 H new ATOM 0 HZ2 LYS A 57 -2.740 -2.230 -6.547 1.00 2.48 H new ATOM 0 HZ3 LYS A 57 -1.604 -2.340 -5.290 1.00 2.48 H new ATOM 847 N CYS A 58 4.454 -4.407 -6.090 1.00 0.23 N ATOM 848 CA CYS A 58 5.796 -4.129 -5.590 1.00 0.21 C ATOM 849 C CYS A 58 6.470 -3.032 -6.401 1.00 0.17 C ATOM 850 O CYS A 58 6.323 -2.963 -7.621 1.00 0.29 O ATOM 851 CB CYS A 58 6.656 -5.394 -5.616 1.00 0.31 C ATOM 852 SG CYS A 58 5.816 -6.858 -6.298 1.00 1.04 S ATOM 0 H CYS A 58 4.427 -5.001 -6.918 1.00 0.23 H new ATOM 0 HA CYS A 58 5.698 -3.787 -4.560 1.00 0.21 H new ATOM 0 HB2 CYS A 58 7.553 -5.197 -6.204 1.00 0.31 H new ATOM 0 HB3 CYS A 58 6.983 -5.618 -4.601 1.00 0.31 H new ATOM 857 N CYS A 59 7.212 -2.182 -5.707 1.00 0.20 N ATOM 858 CA CYS A 59 7.921 -1.079 -6.340 1.00 0.22 C ATOM 859 C CYS A 59 9.172 -0.732 -5.548 1.00 0.18 C ATOM 860 O CYS A 59 9.330 -1.161 -4.410 1.00 0.30 O ATOM 861 CB CYS A 59 7.024 0.155 -6.435 1.00 0.38 C ATOM 862 SG CYS A 59 5.526 -0.071 -7.448 1.00 0.68 S ATOM 0 H CYS A 59 7.339 -2.236 -4.696 1.00 0.20 H new ATOM 0 HA CYS A 59 8.204 -1.392 -7.345 1.00 0.22 H new ATOM 0 HB2 CYS A 59 6.725 0.449 -5.429 1.00 0.38 H new ATOM 0 HB3 CYS A 59 7.605 0.979 -6.848 1.00 0.38 H new ATOM 867 N SER A 60 10.057 0.048 -6.152 1.00 0.20 N ATOM 868 CA SER A 60 11.288 0.451 -5.488 1.00 0.21 C ATOM 869 C SER A 60 11.354 1.972 -5.358 1.00 0.16 C ATOM 870 O SER A 60 12.434 2.563 -5.344 1.00 0.22 O ATOM 871 CB SER A 60 12.499 -0.086 -6.253 1.00 0.31 C ATOM 872 OG SER A 60 13.712 0.400 -5.707 1.00 1.22 O ATOM 0 H SER A 60 9.946 0.413 -7.098 1.00 0.20 H new ATOM 0 HA SER A 60 11.301 0.027 -4.484 1.00 0.21 H new ATOM 0 HB2 SER A 60 12.496 -1.176 -6.224 1.00 0.31 H new ATOM 0 HB3 SER A 60 12.428 0.205 -7.301 1.00 0.31 H new ATOM 0 HG SER A 60 13.616 1.352 -5.493 1.00 1.22 H new ATOM 878 N THR A 61 10.183 2.595 -5.250 1.00 0.17 N ATOM 879 CA THR A 61 10.090 4.045 -5.114 1.00 0.18 C ATOM 880 C THR A 61 8.680 4.469 -4.710 1.00 0.15 C ATOM 881 O THR A 61 7.697 3.858 -5.126 1.00 0.15 O ATOM 882 CB THR A 61 10.474 4.758 -6.424 1.00 0.24 C ATOM 883 OG1 THR A 61 10.283 6.171 -6.287 1.00 1.25 O ATOM 884 CG2 THR A 61 9.643 4.239 -7.588 1.00 1.07 C ATOM 0 H THR A 61 9.283 2.116 -5.254 1.00 0.17 H new ATOM 0 HA THR A 61 10.792 4.336 -4.333 1.00 0.18 H new ATOM 0 HB THR A 61 11.525 4.552 -6.629 1.00 0.24 H new ATOM 0 HG1 THR A 61 10.531 6.617 -7.124 1.00 1.25 H new ATOM 0 HG21 THR A 61 9.933 4.758 -8.502 1.00 1.07 H new ATOM 0 HG22 THR A 61 9.814 3.169 -7.708 1.00 1.07 H new ATOM 0 HG23 THR A 61 8.586 4.418 -7.389 1.00 1.07 H new ATOM 892 N ASP A 62 8.592 5.513 -3.888 1.00 0.17 N ATOM 893 CA ASP A 62 7.307 6.026 -3.428 1.00 0.18 C ATOM 894 C ASP A 62 6.403 6.387 -4.603 1.00 0.17 C ATOM 895 O ASP A 62 5.195 6.159 -4.560 1.00 0.18 O ATOM 896 CB ASP A 62 7.509 7.252 -2.537 1.00 0.23 C ATOM 897 CG ASP A 62 8.261 8.363 -3.242 1.00 0.25 C ATOM 898 OD1 ASP A 62 7.609 9.185 -3.920 1.00 0.28 O ATOM 899 OD2 ASP A 62 9.503 8.413 -3.116 1.00 0.29 O ATOM 0 H ASP A 62 9.400 6.021 -3.527 1.00 0.17 H new ATOM 0 HA ASP A 62 6.824 5.238 -2.851 1.00 0.18 H new ATOM 0 HB2 ASP A 62 6.538 7.625 -2.211 1.00 0.23 H new ATOM 0 HB3 ASP A 62 8.055 6.960 -1.640 1.00 0.23 H new ATOM 904 N ASP A 63 6.994 6.955 -5.651 1.00 0.22 N ATOM 905 CA ASP A 63 6.240 7.350 -6.837 1.00 0.27 C ATOM 906 C ASP A 63 5.502 6.159 -7.437 1.00 0.25 C ATOM 907 O ASP A 63 4.581 6.324 -8.237 1.00 0.32 O ATOM 908 CB ASP A 63 7.175 7.965 -7.880 1.00 0.36 C ATOM 909 CG ASP A 63 6.449 8.355 -9.152 1.00 1.08 C ATOM 910 OD1 ASP A 63 5.886 9.470 -9.196 1.00 1.39 O ATOM 911 OD2 ASP A 63 6.442 7.547 -10.104 1.00 1.76 O ATOM 0 H ASP A 63 7.993 7.152 -5.703 1.00 0.22 H new ATOM 0 HA ASP A 63 5.503 8.094 -6.536 1.00 0.27 H new ATOM 0 HB2 ASP A 63 7.658 8.846 -7.456 1.00 0.36 H new ATOM 0 HB3 ASP A 63 7.965 7.253 -8.120 1.00 0.36 H new ATOM 916 N CYS A 64 5.913 4.959 -7.044 1.00 0.25 N ATOM 917 CA CYS A 64 5.296 3.737 -7.539 1.00 0.28 C ATOM 918 C CYS A 64 4.510 3.038 -6.432 1.00 0.25 C ATOM 919 O CYS A 64 3.749 2.107 -6.695 1.00 0.31 O ATOM 920 CB CYS A 64 6.366 2.800 -8.103 1.00 0.32 C ATOM 921 SG CYS A 64 5.710 1.312 -8.932 1.00 0.41 S ATOM 0 H CYS A 64 6.674 4.807 -6.382 1.00 0.25 H new ATOM 0 HA CYS A 64 4.600 4.001 -8.335 1.00 0.28 H new ATOM 0 HB2 CYS A 64 6.979 3.355 -8.813 1.00 0.32 H new ATOM 0 HB3 CYS A 64 7.022 2.488 -7.291 1.00 0.32 H new ATOM 926 N ASN A 65 4.685 3.500 -5.193 1.00 0.24 N ATOM 927 CA ASN A 65 3.982 2.908 -4.056 1.00 0.24 C ATOM 928 C ASN A 65 3.183 3.955 -3.278 1.00 0.25 C ATOM 929 O ASN A 65 3.475 4.222 -2.108 1.00 0.35 O ATOM 930 CB ASN A 65 4.964 2.215 -3.112 1.00 0.25 C ATOM 931 CG ASN A 65 4.292 1.148 -2.265 1.00 0.67 C ATOM 932 OD1 ASN A 65 4.267 -0.024 -2.639 1.00 1.59 O ATOM 933 ND2 ASN A 65 3.736 1.545 -1.122 1.00 0.46 N ATOM 0 H ASN A 65 5.302 4.276 -4.953 1.00 0.24 H new ATOM 0 HA ASN A 65 3.286 2.172 -4.459 1.00 0.24 H new ATOM 0 HB2 ASN A 65 5.766 1.762 -3.694 1.00 0.25 H new ATOM 0 HB3 ASN A 65 5.424 2.958 -2.460 1.00 0.25 H new ATOM 0 HD21 ASN A 65 3.267 0.868 -0.520 1.00 0.46 H new ATOM 0 HD22 ASN A 65 3.779 2.527 -0.848 1.00 0.46 H new ATOM 940 N PRO A 66 2.183 4.581 -3.927 1.00 0.25 N ATOM 941 CA PRO A 66 1.325 5.574 -3.300 1.00 0.29 C ATOM 942 C PRO A 66 0.033 4.947 -2.798 1.00 0.31 C ATOM 943 O PRO A 66 -0.030 3.735 -2.586 1.00 0.64 O ATOM 944 CB PRO A 66 1.046 6.506 -4.470 1.00 0.34 C ATOM 945 CG PRO A 66 0.908 5.579 -5.631 1.00 0.46 C ATOM 946 CD PRO A 66 1.819 4.406 -5.347 1.00 0.30 C ATOM 0 HA PRO A 66 1.768 6.057 -2.429 1.00 0.29 H new ATOM 0 HB2 PRO A 66 0.138 7.088 -4.311 1.00 0.34 H new ATOM 0 HB3 PRO A 66 1.859 7.217 -4.619 1.00 0.34 H new ATOM 0 HG2 PRO A 66 -0.125 5.250 -5.746 1.00 0.46 H new ATOM 0 HG3 PRO A 66 1.190 6.074 -6.560 1.00 0.46 H new ATOM 0 HD2 PRO A 66 1.313 3.456 -5.516 1.00 0.30 H new ATOM 0 HD3 PRO A 66 2.699 4.417 -5.990 1.00 0.30 H new ATOM 954 N HIS A 67 -0.992 5.766 -2.598 1.00 0.26 N ATOM 955 CA HIS A 67 -2.273 5.259 -2.149 1.00 0.30 C ATOM 956 C HIS A 67 -3.261 5.175 -3.308 1.00 0.39 C ATOM 957 O HIS A 67 -3.884 6.175 -3.669 1.00 0.56 O ATOM 958 CB HIS A 67 -2.856 6.127 -1.041 1.00 0.39 C ATOM 959 CG HIS A 67 -3.822 5.372 -0.189 1.00 0.44 C ATOM 960 ND1 HIS A 67 -5.167 5.665 -0.118 1.00 0.59 N ATOM 961 CD2 HIS A 67 -3.627 4.302 0.610 1.00 0.46 C ATOM 962 CE1 HIS A 67 -5.759 4.803 0.690 1.00 0.64 C ATOM 963 NE2 HIS A 67 -4.845 3.966 1.147 1.00 0.56 N ATOM 0 H HIS A 67 -0.958 6.776 -2.740 1.00 0.26 H new ATOM 0 HA HIS A 67 -2.104 4.258 -1.752 1.00 0.30 H new ATOM 0 HB2 HIS A 67 -2.048 6.512 -0.419 1.00 0.39 H new ATOM 0 HB3 HIS A 67 -3.358 6.989 -1.481 1.00 0.39 H new ATOM 0 HD2 HIS A 67 -2.687 3.803 0.793 1.00 0.46 H new ATOM 0 HE1 HIS A 67 -6.811 4.786 0.935 1.00 0.64 H new ATOM 0 HE2 HIS A 67 -5.016 3.196 1.793 1.00 0.56 H new ATOM 972 N PRO A 68 -3.399 3.981 -3.919 1.00 0.43 N ATOM 973 CA PRO A 68 -4.311 3.719 -5.020 1.00 0.57 C ATOM 974 C PRO A 68 -5.598 4.536 -4.957 1.00 0.75 C ATOM 975 O PRO A 68 -6.110 4.983 -5.983 1.00 0.94 O ATOM 976 CB PRO A 68 -4.609 2.228 -4.856 1.00 0.71 C ATOM 977 CG PRO A 68 -3.715 1.744 -3.772 1.00 0.86 C ATOM 978 CD PRO A 68 -2.653 2.769 -3.632 1.00 0.53 C ATOM 0 HA PRO A 68 -3.875 3.994 -5.981 1.00 0.57 H new ATOM 0 HB2 PRO A 68 -5.656 2.066 -4.599 1.00 0.71 H new ATOM 0 HB3 PRO A 68 -4.422 1.689 -5.785 1.00 0.71 H new ATOM 0 HG2 PRO A 68 -4.264 1.621 -2.839 1.00 0.86 H new ATOM 0 HG3 PRO A 68 -3.289 0.772 -4.022 1.00 0.86 H new ATOM 0 HD2 PRO A 68 -2.219 2.779 -2.632 1.00 0.53 H new ATOM 0 HD3 PRO A 68 -1.834 2.613 -4.334 1.00 0.53 H new