USER MOD reduce.3.24.130724 H: found=0, std=0, add=490, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 448 hydrogens (4 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 LEU N :NH3+ 178:sc= -0.909 (180deg=-0.932) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 THR OG1 : rot 180:sc= -1.18 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 ASN : amide:sc= -0.123 K(o=-0.12,f=-0.91) USER MOD Single : A 22 TYR OH : rot 180:sc= -0.79 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 31 HIS : no HD1:sc= -0.069 X(o=-0.069,f=-0.0066) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 SER OG : rot 180:sc= 0.0522 USER MOD Single : A 46 SER OG : rot -35:sc= 1.32 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 TYR OH : rot 180:sc= -0.234 USER MOD Single : A 55 ASN : amide:sc= -1.22 K(o=-1.2,f=-0.68) USER MOD Single : A 56 THR OG1 : rot 180:sc= -3.11! USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 ASN : amide:sc= -1.23! C(o=-1.2!,f=-5.9!) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 -12.856 7.037 -2.102 1.00 0.00 N ATOM 2 CA LEU A 1 -11.633 6.708 -1.390 1.00 0.00 C ATOM 3 C LEU A 1 -11.859 5.449 -0.550 1.00 0.00 C ATOM 4 O LEU A 1 -11.897 5.516 0.677 1.00 0.00 O ATOM 5 CB LEU A 1 -11.146 7.910 -0.578 1.00 0.00 C ATOM 6 CG LEU A 1 -12.184 8.567 0.335 1.00 0.00 C ATOM 7 CD1 LEU A 1 -11.531 9.102 1.611 1.00 0.00 C ATOM 8 CD2 LEU A 1 -12.960 9.654 -0.411 1.00 0.00 C ATOM 0 H1 LEU A 1 -12.716 7.911 -2.647 1.00 0.00 H new ATOM 0 H2 LEU A 1 -13.100 6.261 -2.749 1.00 0.00 H new ATOM 0 H3 LEU A 1 -13.629 7.175 -1.420 1.00 0.00 H new ATOM 0 HA LEU A 1 -10.832 6.482 -2.094 1.00 0.00 H new ATOM 0 HB2 LEU A 1 -10.302 7.592 0.034 1.00 0.00 H new ATOM 0 HB3 LEU A 1 -10.771 8.664 -1.271 1.00 0.00 H new ATOM 0 HG LEU A 1 -12.904 7.807 0.636 1.00 0.00 H new ATOM 0 HD11 LEU A 1 -12.290 9.564 2.242 1.00 0.00 H new ATOM 0 HD12 LEU A 1 -11.061 8.280 2.151 1.00 0.00 H new ATOM 0 HD13 LEU A 1 -10.776 9.844 1.350 1.00 0.00 H new ATOM 0 HD21 LEU A 1 -13.691 10.105 0.260 1.00 0.00 H new ATOM 0 HD22 LEU A 1 -12.268 10.420 -0.761 1.00 0.00 H new ATOM 0 HD23 LEU A 1 -13.475 9.213 -1.264 1.00 0.00 H new ATOM 18 N LYS A 2 -12.002 4.331 -1.246 1.00 0.00 N ATOM 19 CA LYS A 2 -12.223 3.058 -0.580 1.00 0.00 C ATOM 20 C LYS A 2 -11.240 2.023 -1.129 1.00 0.00 C ATOM 21 O LYS A 2 -11.114 1.863 -2.342 1.00 0.00 O ATOM 22 CB LYS A 2 -13.689 2.639 -0.700 1.00 0.00 C ATOM 23 CG LYS A 2 -14.610 3.665 -0.036 1.00 0.00 C ATOM 24 CD LYS A 2 -16.050 3.510 -0.528 1.00 0.00 C ATOM 25 CE LYS A 2 -16.827 2.528 0.351 1.00 0.00 C ATOM 26 NZ LYS A 2 -17.842 1.807 -0.449 1.00 0.00 N ATOM 0 H LYS A 2 -11.969 4.280 -2.264 1.00 0.00 H new ATOM 0 HA LYS A 2 -12.028 3.147 0.489 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -13.955 2.533 -1.752 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -13.831 1.663 -0.235 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -14.577 3.542 1.046 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -14.254 4.672 -0.253 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -16.547 4.480 -0.522 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -16.050 3.158 -1.560 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -16.139 1.815 0.805 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -17.312 3.066 1.166 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -18.360 1.145 0.163 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -18.508 2.491 -0.862 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -17.372 1.278 -1.211 1.00 0.00 H new ATOM 39 N CYS A 3 -10.569 1.345 -0.209 1.00 0.00 N ATOM 40 CA CYS A 3 -9.601 0.329 -0.586 1.00 0.00 C ATOM 41 C CYS A 3 -9.879 -0.929 0.239 1.00 0.00 C ATOM 42 O CYS A 3 -10.842 -0.974 1.003 1.00 0.00 O ATOM 43 CB CYS A 3 -8.164 0.822 -0.407 1.00 0.00 C ATOM 44 SG CYS A 3 -7.464 1.691 -1.857 1.00 0.00 S ATOM 0 H CYS A 3 -10.677 1.479 0.796 1.00 0.00 H new ATOM 0 HA CYS A 3 -9.707 0.098 -1.646 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -8.129 1.492 0.452 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -7.529 -0.032 -0.171 1.00 0.00 H new ATOM 49 N LYS A 4 -9.020 -1.921 0.055 1.00 0.00 N ATOM 50 CA LYS A 4 -9.161 -3.176 0.772 1.00 0.00 C ATOM 51 C LYS A 4 -8.251 -3.161 2.002 1.00 0.00 C ATOM 52 O LYS A 4 -7.230 -2.475 2.015 1.00 0.00 O ATOM 53 CB LYS A 4 -8.910 -4.360 -0.164 1.00 0.00 C ATOM 54 CG LYS A 4 -10.050 -4.512 -1.173 1.00 0.00 C ATOM 55 CD LYS A 4 -9.965 -5.857 -1.898 1.00 0.00 C ATOM 56 CE LYS A 4 -10.581 -5.766 -3.296 1.00 0.00 C ATOM 57 NZ LYS A 4 -9.799 -6.572 -4.260 1.00 0.00 N ATOM 0 H LYS A 4 -8.223 -1.880 -0.581 1.00 0.00 H new ATOM 0 HA LYS A 4 -10.183 -3.296 1.132 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -7.968 -4.217 -0.693 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -8.812 -5.275 0.420 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -11.008 -4.432 -0.659 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -10.008 -3.700 -1.899 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -8.923 -6.167 -1.975 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -10.483 -6.621 -1.317 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -11.612 -6.119 -3.269 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -10.609 -4.726 -3.621 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -10.230 -6.499 -5.204 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -8.822 -6.217 -4.298 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -9.794 -7.567 -3.957 1.00 0.00 H new ATOM 70 N LYS A 5 -8.654 -3.926 3.006 1.00 0.00 N ATOM 71 CA LYS A 5 -7.888 -4.009 4.238 1.00 0.00 C ATOM 72 C LYS A 5 -6.869 -5.145 4.124 1.00 0.00 C ATOM 73 O LYS A 5 -6.687 -5.715 3.049 1.00 0.00 O ATOM 74 CB LYS A 5 -8.822 -4.139 5.443 1.00 0.00 C ATOM 75 CG LYS A 5 -9.433 -2.785 5.811 1.00 0.00 C ATOM 76 CD LYS A 5 -10.169 -2.862 7.150 1.00 0.00 C ATOM 77 CE LYS A 5 -9.538 -1.920 8.177 1.00 0.00 C ATOM 78 NZ LYS A 5 -8.915 -2.692 9.275 1.00 0.00 N ATOM 0 H LYS A 5 -9.501 -4.494 2.991 1.00 0.00 H new ATOM 0 HA LYS A 5 -7.325 -3.090 4.399 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -9.616 -4.851 5.217 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -8.270 -4.536 6.295 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -8.648 -2.031 5.866 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -10.124 -2.469 5.030 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -11.218 -2.601 7.008 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -10.143 -3.885 7.525 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -8.788 -1.295 7.693 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -10.298 -1.251 8.581 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -8.492 -2.037 9.963 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -9.639 -3.270 9.747 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -8.176 -3.312 8.887 1.00 0.00 H new ATOM 91 N LEU A 6 -6.233 -5.442 5.248 1.00 0.00 N ATOM 92 CA LEU A 6 -5.238 -6.500 5.288 1.00 0.00 C ATOM 93 C LEU A 6 -5.727 -7.685 4.453 1.00 0.00 C ATOM 94 O LEU A 6 -5.166 -7.981 3.399 1.00 0.00 O ATOM 95 CB LEU A 6 -4.901 -6.864 6.735 1.00 0.00 C ATOM 96 CG LEU A 6 -3.749 -6.084 7.372 1.00 0.00 C ATOM 97 CD1 LEU A 6 -4.221 -4.717 7.870 1.00 0.00 C ATOM 98 CD2 LEU A 6 -3.081 -6.900 8.481 1.00 0.00 C ATOM 0 H LEU A 6 -6.388 -4.968 6.138 1.00 0.00 H new ATOM 0 HA LEU A 6 -4.302 -6.161 4.843 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -5.793 -6.716 7.343 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -4.660 -7.926 6.775 1.00 0.00 H new ATOM 0 HG LEU A 6 -2.994 -5.904 6.606 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -3.383 -4.184 8.318 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -4.612 -4.140 7.032 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -5.005 -4.852 8.615 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -2.266 -6.323 8.917 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -3.814 -7.133 9.253 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -2.687 -7.827 8.064 1.00 0.00 H new ATOM 108 N VAL A 7 -6.768 -8.333 4.956 1.00 0.00 N ATOM 109 CA VAL A 7 -7.339 -9.479 4.270 1.00 0.00 C ATOM 110 C VAL A 7 -8.404 -8.999 3.282 1.00 0.00 C ATOM 111 O VAL A 7 -9.182 -8.098 3.592 1.00 0.00 O ATOM 112 CB VAL A 7 -7.879 -10.484 5.290 1.00 0.00 C ATOM 113 CG1 VAL A 7 -8.597 -11.641 4.593 1.00 0.00 C ATOM 114 CG2 VAL A 7 -6.760 -11.000 6.197 1.00 0.00 C ATOM 0 H VAL A 7 -7.231 -8.086 5.831 1.00 0.00 H new ATOM 0 HA VAL A 7 -6.573 -10.000 3.695 1.00 0.00 H new ATOM 0 HB VAL A 7 -8.606 -9.967 5.916 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -8.971 -12.340 5.341 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -9.432 -11.253 4.010 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -7.900 -12.156 3.931 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -7.171 -11.712 6.912 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -5.999 -11.492 5.592 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -6.312 -10.164 6.734 1.00 0.00 H new ATOM 122 N PRO A 8 -8.405 -9.638 2.082 1.00 0.00 N ATOM 123 CA PRO A 8 -9.361 -9.286 1.047 1.00 0.00 C ATOM 124 C PRO A 8 -10.752 -9.831 1.377 1.00 0.00 C ATOM 125 O PRO A 8 -11.354 -10.537 0.569 1.00 0.00 O ATOM 126 CB PRO A 8 -8.785 -9.865 -0.235 1.00 0.00 C ATOM 127 CG PRO A 8 -7.773 -10.912 0.199 1.00 0.00 C ATOM 128 CD PRO A 8 -7.498 -10.710 1.680 1.00 0.00 C ATOM 0 HA PRO A 8 -9.502 -8.209 0.954 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -9.568 -10.310 -0.849 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -8.311 -9.089 -0.836 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -8.159 -11.915 0.016 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -6.853 -10.815 -0.377 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -7.687 -11.622 2.246 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -6.458 -10.436 1.856 1.00 0.00 H new ATOM 136 N LEU A 9 -11.222 -9.483 2.566 1.00 0.00 N ATOM 137 CA LEU A 9 -12.531 -9.929 3.013 1.00 0.00 C ATOM 138 C LEU A 9 -13.439 -8.714 3.210 1.00 0.00 C ATOM 139 O LEU A 9 -14.638 -8.781 2.945 1.00 0.00 O ATOM 140 CB LEU A 9 -12.401 -10.808 4.259 1.00 0.00 C ATOM 141 CG LEU A 9 -12.180 -12.301 4.006 1.00 0.00 C ATOM 142 CD1 LEU A 9 -11.756 -13.018 5.289 1.00 0.00 C ATOM 143 CD2 LEU A 9 -13.420 -12.940 3.376 1.00 0.00 C ATOM 0 H LEU A 9 -10.720 -8.897 3.233 1.00 0.00 H new ATOM 0 HA LEU A 9 -12.999 -10.557 2.255 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -11.571 -10.434 4.858 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -13.304 -10.691 4.858 1.00 0.00 H new ATOM 0 HG LEU A 9 -11.364 -12.409 3.292 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -11.606 -14.077 5.081 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -10.826 -12.585 5.657 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -12.534 -12.903 6.044 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -13.236 -14.001 3.207 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -14.271 -12.822 4.047 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -13.637 -12.453 2.425 1.00 0.00 H new ATOM 153 N PHE A 10 -12.833 -7.631 3.675 1.00 0.00 N ATOM 154 CA PHE A 10 -13.572 -6.403 3.911 1.00 0.00 C ATOM 155 C PHE A 10 -12.800 -5.190 3.387 1.00 0.00 C ATOM 156 O PHE A 10 -11.606 -5.283 3.106 1.00 0.00 O ATOM 157 CB PHE A 10 -13.744 -6.268 5.425 1.00 0.00 C ATOM 158 CG PHE A 10 -14.139 -7.571 6.124 1.00 0.00 C ATOM 159 CD1 PHE A 10 -13.180 -8.459 6.499 1.00 0.00 C ATOM 160 CD2 PHE A 10 -15.449 -7.840 6.372 1.00 0.00 C ATOM 161 CE1 PHE A 10 -13.546 -9.668 7.148 1.00 0.00 C ATOM 162 CE2 PHE A 10 -15.815 -9.048 7.021 1.00 0.00 C ATOM 163 CZ PHE A 10 -14.856 -9.937 7.395 1.00 0.00 C ATOM 0 H PHE A 10 -11.838 -7.579 3.895 1.00 0.00 H new ATOM 0 HA PHE A 10 -14.531 -6.441 3.395 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -12.811 -5.905 5.856 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -14.504 -5.513 5.628 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -12.140 -8.245 6.303 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -16.211 -7.134 6.075 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -12.784 -10.374 7.445 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -16.855 -9.261 7.218 1.00 0.00 H new ATOM 0 HZ PHE A 10 -15.135 -10.857 7.888 1.00 0.00 H new ATOM 173 N SER A 11 -13.514 -4.079 3.273 1.00 0.00 N ATOM 174 CA SER A 11 -12.911 -2.849 2.788 1.00 0.00 C ATOM 175 C SER A 11 -13.107 -1.731 3.814 1.00 0.00 C ATOM 176 O SER A 11 -14.036 -1.777 4.618 1.00 0.00 O ATOM 177 CB SER A 11 -13.503 -2.440 1.438 1.00 0.00 C ATOM 178 OG SER A 11 -14.924 -2.545 1.424 1.00 0.00 O ATOM 0 H SER A 11 -14.504 -4.005 3.508 1.00 0.00 H new ATOM 0 HA SER A 11 -11.844 -3.023 2.648 1.00 0.00 H new ATOM 0 HB2 SER A 11 -13.213 -1.414 1.211 1.00 0.00 H new ATOM 0 HB3 SER A 11 -13.085 -3.070 0.653 1.00 0.00 H new ATOM 0 HG SER A 11 -15.263 -2.274 0.546 1.00 0.00 H new ATOM 184 N LYS A 12 -12.216 -0.752 3.753 1.00 0.00 N ATOM 185 CA LYS A 12 -12.280 0.376 4.666 1.00 0.00 C ATOM 186 C LYS A 12 -12.048 1.672 3.886 1.00 0.00 C ATOM 187 O LYS A 12 -11.467 1.653 2.802 1.00 0.00 O ATOM 188 CB LYS A 12 -11.308 0.178 5.831 1.00 0.00 C ATOM 189 CG LYS A 12 -11.964 0.551 7.162 1.00 0.00 C ATOM 190 CD LYS A 12 -13.083 -0.430 7.517 1.00 0.00 C ATOM 191 CE LYS A 12 -14.441 0.274 7.545 1.00 0.00 C ATOM 192 NZ LYS A 12 -14.664 0.917 8.859 1.00 0.00 N ATOM 0 H LYS A 12 -11.446 -0.717 3.085 1.00 0.00 H new ATOM 0 HA LYS A 12 -13.271 0.446 5.115 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -10.979 -0.861 5.862 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -10.419 0.789 5.676 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -11.214 0.554 7.953 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -12.367 1.562 7.102 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -13.105 -1.241 6.789 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -12.882 -0.880 8.489 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -14.485 1.023 6.755 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -15.235 -0.446 7.346 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -15.590 1.390 8.861 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -14.642 0.195 9.607 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -13.916 1.619 9.034 1.00 0.00 H new ATOM 205 N THR A 13 -12.514 2.767 4.469 1.00 0.00 N ATOM 206 CA THR A 13 -12.365 4.069 3.842 1.00 0.00 C ATOM 207 C THR A 13 -11.173 4.817 4.443 1.00 0.00 C ATOM 208 O THR A 13 -10.961 4.782 5.654 1.00 0.00 O ATOM 209 CB THR A 13 -13.690 4.820 3.990 1.00 0.00 C ATOM 210 OG1 THR A 13 -14.601 4.079 3.181 1.00 0.00 O ATOM 211 CG2 THR A 13 -13.655 6.204 3.339 1.00 0.00 C ATOM 0 H THR A 13 -12.995 2.779 5.369 1.00 0.00 H new ATOM 0 HA THR A 13 -12.146 3.973 2.779 1.00 0.00 H new ATOM 0 HB THR A 13 -13.933 4.923 5.048 1.00 0.00 H new ATOM 0 HG1 THR A 13 -15.487 4.496 3.220 1.00 0.00 H new ATOM 0 HG21 THR A 13 -14.620 6.694 3.473 1.00 0.00 H new ATOM 0 HG22 THR A 13 -12.875 6.806 3.805 1.00 0.00 H new ATOM 0 HG23 THR A 13 -13.446 6.100 2.274 1.00 0.00 H new ATOM 218 N CYS A 14 -10.427 5.476 3.569 1.00 0.00 N ATOM 219 CA CYS A 14 -9.262 6.231 3.998 1.00 0.00 C ATOM 220 C CYS A 14 -9.735 7.588 4.523 1.00 0.00 C ATOM 221 O CYS A 14 -10.259 8.402 3.764 1.00 0.00 O ATOM 222 CB CYS A 14 -8.238 6.380 2.871 1.00 0.00 C ATOM 223 SG CYS A 14 -7.676 4.804 2.130 1.00 0.00 S ATOM 0 H CYS A 14 -10.607 5.503 2.565 1.00 0.00 H new ATOM 0 HA CYS A 14 -8.750 5.693 4.796 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -8.671 7.000 2.086 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -7.369 6.914 3.257 1.00 0.00 H new ATOM 228 N PRO A 15 -9.529 7.794 5.851 1.00 0.00 N ATOM 229 CA PRO A 15 -9.929 9.038 6.486 1.00 0.00 C ATOM 230 C PRO A 15 -8.967 10.172 6.125 1.00 0.00 C ATOM 231 O PRO A 15 -7.861 9.924 5.648 1.00 0.00 O ATOM 232 CB PRO A 15 -9.953 8.731 7.974 1.00 0.00 C ATOM 233 CG PRO A 15 -9.121 7.471 8.153 1.00 0.00 C ATOM 234 CD PRO A 15 -8.912 6.852 6.780 1.00 0.00 C ATOM 0 HA PRO A 15 -10.905 9.387 6.149 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -9.538 9.558 8.550 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -10.974 8.578 8.325 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -8.163 7.709 8.615 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -9.628 6.769 8.815 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -7.852 6.718 6.563 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -9.377 5.868 6.714 1.00 0.00 H new ATOM 242 N ALA A 16 -9.423 11.392 6.367 1.00 0.00 N ATOM 243 CA ALA A 16 -8.617 12.565 6.074 1.00 0.00 C ATOM 244 C ALA A 16 -7.167 12.296 6.482 1.00 0.00 C ATOM 245 O ALA A 16 -6.910 11.511 7.393 1.00 0.00 O ATOM 246 CB ALA A 16 -9.208 13.782 6.787 1.00 0.00 C ATOM 0 H ALA A 16 -10.341 11.594 6.763 1.00 0.00 H new ATOM 0 HA ALA A 16 -8.624 12.779 5.005 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -8.603 14.662 6.567 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -10.228 13.947 6.440 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -9.214 13.606 7.863 1.00 0.00 H new ATOM 251 N GLY A 17 -6.257 12.964 5.788 1.00 0.00 N ATOM 252 CA GLY A 17 -4.840 12.808 6.067 1.00 0.00 C ATOM 253 C GLY A 17 -4.213 11.756 5.150 1.00 0.00 C ATOM 254 O GLY A 17 -3.091 11.930 4.676 1.00 0.00 O ATOM 0 H GLY A 17 -6.474 13.615 5.033 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -4.332 13.763 5.932 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -4.701 12.517 7.108 1.00 0.00 H new ATOM 258 N LYS A 18 -4.965 10.689 4.926 1.00 0.00 N ATOM 259 CA LYS A 18 -4.497 9.609 4.074 1.00 0.00 C ATOM 260 C LYS A 18 -5.458 9.444 2.894 1.00 0.00 C ATOM 261 O LYS A 18 -6.582 8.974 3.065 1.00 0.00 O ATOM 262 CB LYS A 18 -4.299 8.330 4.889 1.00 0.00 C ATOM 263 CG LYS A 18 -5.369 8.200 5.975 1.00 0.00 C ATOM 264 CD LYS A 18 -5.060 7.032 6.913 1.00 0.00 C ATOM 265 CE LYS A 18 -4.658 7.536 8.301 1.00 0.00 C ATOM 266 NZ LYS A 18 -3.993 6.460 9.070 1.00 0.00 N ATOM 0 H LYS A 18 -5.895 10.549 5.320 1.00 0.00 H new ATOM 0 HA LYS A 18 -3.518 9.849 3.658 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -4.339 7.464 4.228 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -3.310 8.336 5.347 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -5.425 9.126 6.548 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -6.345 8.051 5.513 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -5.934 6.386 6.996 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -4.255 6.428 6.494 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -3.987 8.390 8.204 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -5.541 7.883 8.838 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -3.727 6.818 10.009 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -4.645 5.657 9.178 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -3.140 6.148 8.564 1.00 0.00 H new ATOM 279 N ASN A 19 -4.980 9.838 1.723 1.00 0.00 N ATOM 280 CA ASN A 19 -5.782 9.740 0.516 1.00 0.00 C ATOM 281 C ASN A 19 -5.097 8.792 -0.471 1.00 0.00 C ATOM 282 O ASN A 19 -5.548 8.638 -1.605 1.00 0.00 O ATOM 283 CB ASN A 19 -5.927 11.104 -0.162 1.00 0.00 C ATOM 284 CG ASN A 19 -7.146 11.856 0.375 1.00 0.00 C ATOM 285 OD1 ASN A 19 -8.189 11.285 0.648 1.00 0.00 O ATOM 286 ND2 ASN A 19 -6.958 13.166 0.509 1.00 0.00 N ATOM 0 H ASN A 19 -4.047 10.226 1.585 1.00 0.00 H new ATOM 0 HA ASN A 19 -6.768 9.370 0.796 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -5.027 11.695 0.007 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -6.023 10.970 -1.239 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -7.713 13.756 0.859 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -6.059 13.580 0.262 1.00 0.00 H new ATOM 293 N LEU A 20 -4.018 8.181 -0.003 1.00 0.00 N ATOM 294 CA LEU A 20 -3.267 7.252 -0.830 1.00 0.00 C ATOM 295 C LEU A 20 -3.263 5.874 -0.166 1.00 0.00 C ATOM 296 O LEU A 20 -2.947 5.751 1.016 1.00 0.00 O ATOM 297 CB LEU A 20 -1.867 7.801 -1.116 1.00 0.00 C ATOM 298 CG LEU A 20 -1.810 9.187 -1.761 1.00 0.00 C ATOM 299 CD1 LEU A 20 -0.505 9.903 -1.406 1.00 0.00 C ATOM 300 CD2 LEU A 20 -2.021 9.097 -3.273 1.00 0.00 C ATOM 0 H LEU A 20 -3.646 8.311 0.938 1.00 0.00 H new ATOM 0 HA LEU A 20 -3.744 7.136 -1.803 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -1.313 7.835 -0.178 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -1.348 7.097 -1.767 1.00 0.00 H new ATOM 0 HG LEU A 20 -2.626 9.786 -1.357 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -0.490 10.886 -1.877 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -0.436 10.018 -0.324 1.00 0.00 H new ATOM 0 HD13 LEU A 20 0.341 9.316 -1.764 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -1.976 10.096 -3.707 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -1.242 8.475 -3.713 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -2.996 8.656 -3.479 1.00 0.00 H new ATOM 310 N CYS A 21 -3.618 4.871 -0.956 1.00 0.00 N ATOM 311 CA CYS A 21 -3.659 3.506 -0.460 1.00 0.00 C ATOM 312 C CYS A 21 -2.266 2.893 -0.623 1.00 0.00 C ATOM 313 O CYS A 21 -1.627 3.062 -1.660 1.00 0.00 O ATOM 314 CB CYS A 21 -4.733 2.678 -1.170 1.00 0.00 C ATOM 315 SG CYS A 21 -6.445 3.276 -0.929 1.00 0.00 S ATOM 0 H CYS A 21 -3.880 4.977 -1.936 1.00 0.00 H new ATOM 0 HA CYS A 21 -3.933 3.508 0.595 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -4.515 2.664 -2.238 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -4.670 1.648 -0.818 1.00 0.00 H new ATOM 320 N TYR A 22 -1.837 2.194 0.418 1.00 0.00 N ATOM 321 CA TYR A 22 -0.532 1.556 0.403 1.00 0.00 C ATOM 322 C TYR A 22 -0.649 0.063 0.716 1.00 0.00 C ATOM 323 O TYR A 22 -1.556 -0.356 1.433 1.00 0.00 O ATOM 324 CB TYR A 22 0.282 2.234 1.508 1.00 0.00 C ATOM 325 CG TYR A 22 0.031 1.663 2.905 1.00 0.00 C ATOM 326 CD1 TYR A 22 0.513 0.414 3.237 1.00 0.00 C ATOM 327 CD2 TYR A 22 -0.678 2.399 3.833 1.00 0.00 C ATOM 328 CE1 TYR A 22 0.277 -0.123 4.552 1.00 0.00 C ATOM 329 CE2 TYR A 22 -0.914 1.862 5.148 1.00 0.00 C ATOM 330 CZ TYR A 22 -0.425 0.627 5.443 1.00 0.00 C ATOM 331 OH TYR A 22 -0.648 0.120 6.685 1.00 0.00 O ATOM 0 H TYR A 22 -2.370 2.056 1.277 1.00 0.00 H new ATOM 0 HA TYR A 22 -0.068 1.654 -0.578 1.00 0.00 H new ATOM 0 HB2 TYR A 22 1.342 2.140 1.274 1.00 0.00 H new ATOM 0 HB3 TYR A 22 0.050 3.299 1.515 1.00 0.00 H new ATOM 0 HD1 TYR A 22 1.068 -0.161 2.510 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -1.055 3.377 3.573 1.00 0.00 H new ATOM 0 HE1 TYR A 22 0.649 -1.100 4.825 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -1.467 2.427 5.884 1.00 0.00 H new ATOM 0 HH TYR A 22 -1.161 0.765 7.214 1.00 0.00 H new ATOM 341 N LYS A 23 0.283 -0.700 0.163 1.00 0.00 N ATOM 342 CA LYS A 23 0.296 -2.137 0.374 1.00 0.00 C ATOM 343 C LYS A 23 1.734 -2.600 0.614 1.00 0.00 C ATOM 344 O LYS A 23 2.611 -2.373 -0.219 1.00 0.00 O ATOM 345 CB LYS A 23 -0.395 -2.856 -0.787 1.00 0.00 C ATOM 346 CG LYS A 23 -0.078 -4.352 -0.773 1.00 0.00 C ATOM 347 CD LYS A 23 -1.190 -5.155 -1.452 1.00 0.00 C ATOM 348 CE LYS A 23 -0.676 -5.838 -2.721 1.00 0.00 C ATOM 349 NZ LYS A 23 -1.502 -7.024 -3.042 1.00 0.00 N ATOM 0 H LYS A 23 1.034 -0.349 -0.431 1.00 0.00 H new ATOM 0 HA LYS A 23 -0.276 -2.396 1.265 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -1.473 -2.709 -0.721 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -0.072 -2.421 -1.733 1.00 0.00 H new ATOM 0 HG2 LYS A 23 0.868 -4.532 -1.283 1.00 0.00 H new ATOM 0 HG3 LYS A 23 0.045 -4.692 0.255 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -1.575 -5.905 -0.762 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -2.020 -4.494 -1.701 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -0.699 -5.135 -3.554 1.00 0.00 H new ATOM 0 HE3 LYS A 23 0.363 -6.137 -2.585 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -1.140 -7.476 -3.906 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -1.459 -7.701 -2.253 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -2.488 -6.730 -3.193 1.00 0.00 H new ATOM 362 N MET A 24 1.933 -3.241 1.756 1.00 0.00 N ATOM 363 CA MET A 24 3.250 -3.738 2.117 1.00 0.00 C ATOM 364 C MET A 24 3.300 -5.265 2.039 1.00 0.00 C ATOM 365 O MET A 24 2.536 -5.950 2.717 1.00 0.00 O ATOM 366 CB MET A 24 3.595 -3.287 3.538 1.00 0.00 C ATOM 367 CG MET A 24 3.662 -1.761 3.628 1.00 0.00 C ATOM 368 SD MET A 24 4.593 -1.275 5.071 1.00 0.00 S ATOM 369 CE MET A 24 4.308 0.487 5.045 1.00 0.00 C ATOM 0 H MET A 24 1.204 -3.428 2.444 1.00 0.00 H new ATOM 0 HA MET A 24 3.976 -3.333 1.412 1.00 0.00 H new ATOM 0 HB2 MET A 24 2.846 -3.663 4.235 1.00 0.00 H new ATOM 0 HB3 MET A 24 4.552 -3.715 3.837 1.00 0.00 H new ATOM 0 HG2 MET A 24 4.129 -1.356 2.730 1.00 0.00 H new ATOM 0 HG3 MET A 24 2.655 -1.347 3.678 1.00 0.00 H new ATOM 0 HE1 MET A 24 4.823 0.951 5.886 1.00 0.00 H new ATOM 0 HE2 MET A 24 4.688 0.903 4.112 1.00 0.00 H new ATOM 0 HE3 MET A 24 3.239 0.684 5.121 1.00 0.00 H new ATOM 378 N PHE A 25 4.208 -5.754 1.207 1.00 0.00 N ATOM 379 CA PHE A 25 4.368 -7.187 1.031 1.00 0.00 C ATOM 380 C PHE A 25 5.845 -7.562 0.898 1.00 0.00 C ATOM 381 O PHE A 25 6.652 -6.762 0.428 1.00 0.00 O ATOM 382 CB PHE A 25 3.639 -7.564 -0.260 1.00 0.00 C ATOM 383 CG PHE A 25 4.277 -6.986 -1.525 1.00 0.00 C ATOM 384 CD1 PHE A 25 3.990 -5.714 -1.911 1.00 0.00 C ATOM 385 CD2 PHE A 25 5.131 -7.744 -2.264 1.00 0.00 C ATOM 386 CE1 PHE A 25 4.582 -5.178 -3.085 1.00 0.00 C ATOM 387 CE2 PHE A 25 5.723 -7.208 -3.438 1.00 0.00 C ATOM 388 CZ PHE A 25 5.436 -5.936 -3.824 1.00 0.00 C ATOM 0 H PHE A 25 4.841 -5.183 0.647 1.00 0.00 H new ATOM 0 HA PHE A 25 3.964 -7.715 1.895 1.00 0.00 H new ATOM 0 HB2 PHE A 25 3.609 -8.650 -0.344 1.00 0.00 H new ATOM 0 HB3 PHE A 25 2.607 -7.220 -0.196 1.00 0.00 H new ATOM 0 HD1 PHE A 25 3.312 -5.112 -1.325 1.00 0.00 H new ATOM 0 HD2 PHE A 25 5.359 -8.754 -1.958 1.00 0.00 H new ATOM 0 HE1 PHE A 25 4.354 -4.168 -3.391 1.00 0.00 H new ATOM 0 HE2 PHE A 25 6.401 -7.810 -4.024 1.00 0.00 H new ATOM 0 HZ PHE A 25 5.886 -5.528 -4.717 1.00 0.00 H new ATOM 398 N MET A 26 6.154 -8.779 1.320 1.00 0.00 N ATOM 399 CA MET A 26 7.520 -9.270 1.254 1.00 0.00 C ATOM 400 C MET A 26 7.776 -10.003 -0.064 1.00 0.00 C ATOM 401 O MET A 26 6.853 -10.556 -0.660 1.00 0.00 O ATOM 402 CB MET A 26 7.779 -10.219 2.425 1.00 0.00 C ATOM 403 CG MET A 26 7.736 -9.470 3.759 1.00 0.00 C ATOM 404 SD MET A 26 9.064 -10.026 4.814 1.00 0.00 S ATOM 405 CE MET A 26 8.324 -9.749 6.415 1.00 0.00 C ATOM 0 H MET A 26 5.482 -9.440 1.709 1.00 0.00 H new ATOM 0 HA MET A 26 8.196 -8.417 1.311 1.00 0.00 H new ATOM 0 HB2 MET A 26 7.033 -11.013 2.426 1.00 0.00 H new ATOM 0 HB3 MET A 26 8.752 -10.696 2.303 1.00 0.00 H new ATOM 0 HG2 MET A 26 7.823 -8.397 3.586 1.00 0.00 H new ATOM 0 HG3 MET A 26 6.777 -9.638 4.249 1.00 0.00 H new ATOM 0 HE1 MET A 26 9.024 -10.046 7.196 1.00 0.00 H new ATOM 0 HE2 MET A 26 8.083 -8.692 6.526 1.00 0.00 H new ATOM 0 HE3 MET A 26 7.412 -10.340 6.502 1.00 0.00 H new ATOM 414 N VAL A 27 9.034 -9.984 -0.481 1.00 0.00 N ATOM 415 CA VAL A 27 9.423 -10.640 -1.718 1.00 0.00 C ATOM 416 C VAL A 27 9.101 -12.132 -1.621 1.00 0.00 C ATOM 417 O VAL A 27 9.102 -12.838 -2.629 1.00 0.00 O ATOM 418 CB VAL A 27 10.898 -10.364 -2.015 1.00 0.00 C ATOM 419 CG1 VAL A 27 11.801 -11.049 -0.987 1.00 0.00 C ATOM 420 CG2 VAL A 27 11.261 -10.795 -3.437 1.00 0.00 C ATOM 0 H VAL A 27 9.797 -9.524 0.016 1.00 0.00 H new ATOM 0 HA VAL A 27 8.856 -10.239 -2.558 1.00 0.00 H new ATOM 0 HB VAL A 27 11.060 -9.289 -1.940 1.00 0.00 H new ATOM 0 HG11 VAL A 27 12.844 -10.837 -1.221 1.00 0.00 H new ATOM 0 HG12 VAL A 27 11.569 -10.673 0.009 1.00 0.00 H new ATOM 0 HG13 VAL A 27 11.634 -12.126 -1.016 1.00 0.00 H new ATOM 0 HG21 VAL A 27 12.315 -10.588 -3.622 1.00 0.00 H new ATOM 0 HG22 VAL A 27 11.076 -11.863 -3.552 1.00 0.00 H new ATOM 0 HG23 VAL A 27 10.652 -10.242 -4.152 1.00 0.00 H new ATOM 428 N ALA A 28 8.833 -12.569 -0.399 1.00 0.00 N ATOM 429 CA ALA A 28 8.510 -13.965 -0.158 1.00 0.00 C ATOM 430 C ALA A 28 7.669 -14.498 -1.320 1.00 0.00 C ATOM 431 O ALA A 28 7.861 -15.630 -1.763 1.00 0.00 O ATOM 432 CB ALA A 28 7.795 -14.099 1.188 1.00 0.00 C ATOM 0 H ALA A 28 8.833 -11.981 0.434 1.00 0.00 H new ATOM 0 HA ALA A 28 9.418 -14.565 -0.106 1.00 0.00 H new ATOM 0 HB1 ALA A 28 7.553 -15.146 1.369 1.00 0.00 H new ATOM 0 HB2 ALA A 28 8.445 -13.735 1.983 1.00 0.00 H new ATOM 0 HB3 ALA A 28 6.877 -13.512 1.172 1.00 0.00 H new ATOM 437 N ALA A 29 6.755 -13.657 -1.781 1.00 0.00 N ATOM 438 CA ALA A 29 5.884 -14.029 -2.883 1.00 0.00 C ATOM 439 C ALA A 29 5.452 -12.768 -3.634 1.00 0.00 C ATOM 440 O ALA A 29 5.381 -11.687 -3.051 1.00 0.00 O ATOM 441 CB ALA A 29 4.692 -14.824 -2.346 1.00 0.00 C ATOM 0 H ALA A 29 6.599 -12.719 -1.412 1.00 0.00 H new ATOM 0 HA ALA A 29 6.412 -14.670 -3.590 1.00 0.00 H new ATOM 0 HB1 ALA A 29 4.039 -15.103 -3.173 1.00 0.00 H new ATOM 0 HB2 ALA A 29 5.050 -15.724 -1.847 1.00 0.00 H new ATOM 0 HB3 ALA A 29 4.137 -14.212 -1.635 1.00 0.00 H new ATOM 446 N PRO A 30 5.167 -12.953 -4.951 1.00 0.00 N ATOM 447 CA PRO A 30 4.744 -11.843 -5.788 1.00 0.00 C ATOM 448 C PRO A 30 3.294 -11.456 -5.494 1.00 0.00 C ATOM 449 O PRO A 30 2.842 -10.381 -5.887 1.00 0.00 O ATOM 450 CB PRO A 30 4.953 -12.325 -7.215 1.00 0.00 C ATOM 451 CG PRO A 30 5.042 -13.840 -7.134 1.00 0.00 C ATOM 452 CD PRO A 30 5.240 -14.218 -5.676 1.00 0.00 C ATOM 0 HA PRO A 30 5.315 -10.933 -5.601 1.00 0.00 H new ATOM 0 HB2 PRO A 30 4.128 -12.016 -7.856 1.00 0.00 H new ATOM 0 HB3 PRO A 30 5.863 -11.902 -7.641 1.00 0.00 H new ATOM 0 HG2 PRO A 30 4.134 -14.297 -7.527 1.00 0.00 H new ATOM 0 HG3 PRO A 30 5.871 -14.207 -7.739 1.00 0.00 H new ATOM 0 HD2 PRO A 30 4.470 -14.912 -5.339 1.00 0.00 H new ATOM 0 HD3 PRO A 30 6.201 -14.708 -5.521 1.00 0.00 H new ATOM 460 N HIS A 31 2.604 -12.352 -4.804 1.00 0.00 N ATOM 461 CA HIS A 31 1.214 -12.117 -4.452 1.00 0.00 C ATOM 462 C HIS A 31 0.948 -12.638 -3.038 1.00 0.00 C ATOM 463 O HIS A 31 0.162 -13.566 -2.852 1.00 0.00 O ATOM 464 CB HIS A 31 0.278 -12.731 -5.496 1.00 0.00 C ATOM 465 CG HIS A 31 -1.115 -12.149 -5.488 1.00 0.00 C ATOM 466 ND1 HIS A 31 -2.255 -12.935 -5.473 1.00 0.00 N ATOM 467 CD2 HIS A 31 -1.541 -10.853 -5.492 1.00 0.00 C ATOM 468 CE1 HIS A 31 -3.313 -12.137 -5.470 1.00 0.00 C ATOM 469 NE2 HIS A 31 -2.868 -10.847 -5.482 1.00 0.00 N ATOM 0 H HIS A 31 2.982 -13.242 -4.479 1.00 0.00 H new ATOM 0 HA HIS A 31 1.011 -11.046 -4.452 1.00 0.00 H new ATOM 0 HB2 HIS A 31 0.713 -12.592 -6.486 1.00 0.00 H new ATOM 0 HB3 HIS A 31 0.213 -13.805 -5.324 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -0.906 -9.980 -5.502 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -4.346 -12.452 -5.460 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -3.458 -10.015 -5.483 1.00 0.00 H new ATOM 477 N VAL A 32 1.617 -12.017 -2.078 1.00 0.00 N ATOM 478 CA VAL A 32 1.463 -12.406 -0.686 1.00 0.00 C ATOM 479 C VAL A 32 1.753 -11.202 0.211 1.00 0.00 C ATOM 480 O VAL A 32 2.896 -10.981 0.609 1.00 0.00 O ATOM 481 CB VAL A 32 2.354 -13.611 -0.377 1.00 0.00 C ATOM 482 CG1 VAL A 32 2.561 -13.767 1.130 1.00 0.00 C ATOM 483 CG2 VAL A 32 1.779 -14.890 -0.988 1.00 0.00 C ATOM 0 H VAL A 32 2.267 -11.247 -2.236 1.00 0.00 H new ATOM 0 HA VAL A 32 0.438 -12.718 -0.488 1.00 0.00 H new ATOM 0 HB VAL A 32 3.328 -13.433 -0.832 1.00 0.00 H new ATOM 0 HG11 VAL A 32 3.198 -14.631 1.322 1.00 0.00 H new ATOM 0 HG12 VAL A 32 3.037 -12.870 1.527 1.00 0.00 H new ATOM 0 HG13 VAL A 32 1.596 -13.912 1.617 1.00 0.00 H new ATOM 0 HG21 VAL A 32 2.432 -15.731 -0.753 1.00 0.00 H new ATOM 0 HG22 VAL A 32 0.787 -15.075 -0.577 1.00 0.00 H new ATOM 0 HG23 VAL A 32 1.708 -14.777 -2.070 1.00 0.00 H new ATOM 491 N PRO A 33 0.671 -10.434 0.511 1.00 0.00 N ATOM 492 CA PRO A 33 0.799 -9.257 1.354 1.00 0.00 C ATOM 493 C PRO A 33 0.970 -9.651 2.822 1.00 0.00 C ATOM 494 O PRO A 33 0.664 -10.779 3.206 1.00 0.00 O ATOM 495 CB PRO A 33 -0.465 -8.452 1.098 1.00 0.00 C ATOM 496 CG PRO A 33 -1.460 -9.421 0.483 1.00 0.00 C ATOM 497 CD PRO A 33 -0.697 -10.665 0.057 1.00 0.00 C ATOM 0 HA PRO A 33 1.685 -8.667 1.122 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -0.853 -8.030 2.025 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -0.267 -7.617 0.426 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -2.237 -9.678 1.203 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -1.957 -8.966 -0.374 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -1.118 -11.562 0.510 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -0.738 -10.804 -1.023 1.00 0.00 H new ATOM 505 N VAL A 34 1.458 -8.699 3.604 1.00 0.00 N ATOM 506 CA VAL A 34 1.674 -8.932 5.022 1.00 0.00 C ATOM 507 C VAL A 34 0.797 -7.974 5.831 1.00 0.00 C ATOM 508 O VAL A 34 0.228 -8.359 6.851 1.00 0.00 O ATOM 509 CB VAL A 34 3.162 -8.804 5.353 1.00 0.00 C ATOM 510 CG1 VAL A 34 3.693 -7.422 4.965 1.00 0.00 C ATOM 511 CG2 VAL A 34 3.422 -9.096 6.832 1.00 0.00 C ATOM 0 H VAL A 34 1.710 -7.764 3.282 1.00 0.00 H new ATOM 0 HA VAL A 34 1.381 -9.947 5.291 1.00 0.00 H new ATOM 0 HB VAL A 34 3.701 -9.547 4.765 1.00 0.00 H new ATOM 0 HG11 VAL A 34 4.753 -7.357 5.211 1.00 0.00 H new ATOM 0 HG12 VAL A 34 3.559 -7.268 3.894 1.00 0.00 H new ATOM 0 HG13 VAL A 34 3.146 -6.655 5.513 1.00 0.00 H new ATOM 0 HG21 VAL A 34 4.487 -8.998 7.040 1.00 0.00 H new ATOM 0 HG22 VAL A 34 2.866 -8.388 7.446 1.00 0.00 H new ATOM 0 HG23 VAL A 34 3.099 -10.111 7.065 1.00 0.00 H new ATOM 519 N LYS A 35 0.716 -6.744 5.345 1.00 0.00 N ATOM 520 CA LYS A 35 -0.082 -5.727 6.010 1.00 0.00 C ATOM 521 C LYS A 35 -0.314 -4.558 5.051 1.00 0.00 C ATOM 522 O LYS A 35 0.586 -4.176 4.304 1.00 0.00 O ATOM 523 CB LYS A 35 0.568 -5.317 7.333 1.00 0.00 C ATOM 524 CG LYS A 35 -0.215 -4.185 8.001 1.00 0.00 C ATOM 525 CD LYS A 35 0.727 -3.214 8.715 1.00 0.00 C ATOM 526 CE LYS A 35 0.077 -1.838 8.874 1.00 0.00 C ATOM 527 NZ LYS A 35 -0.597 -1.731 10.187 1.00 0.00 N ATOM 0 H LYS A 35 1.190 -6.428 4.499 1.00 0.00 H new ATOM 0 HA LYS A 35 -1.063 -6.124 6.272 1.00 0.00 H new ATOM 0 HB2 LYS A 35 0.613 -6.177 8.002 1.00 0.00 H new ATOM 0 HB3 LYS A 35 1.595 -4.998 7.154 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -0.796 -3.648 7.251 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -0.924 -4.601 8.716 1.00 0.00 H new ATOM 0 HD2 LYS A 35 0.990 -3.611 9.695 1.00 0.00 H new ATOM 0 HD3 LYS A 35 1.654 -3.119 8.150 1.00 0.00 H new ATOM 0 HE2 LYS A 35 0.834 -1.059 8.783 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -0.645 -1.676 8.074 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -1.033 -0.791 10.278 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -1.333 -2.462 10.260 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 0.100 -1.864 10.947 1.00 0.00 H new ATOM 540 N ARG A 36 -1.523 -3.995 5.076 1.00 0.00 N ATOM 541 CA ARG A 36 -1.867 -2.882 4.215 1.00 0.00 C ATOM 542 C ARG A 36 -2.679 -1.858 4.996 1.00 0.00 C ATOM 543 O ARG A 36 -3.081 -2.115 6.129 1.00 0.00 O ATOM 544 CB ARG A 36 -2.656 -3.394 3.014 1.00 0.00 C ATOM 545 CG ARG A 36 -1.730 -4.189 2.098 1.00 0.00 C ATOM 546 CD ARG A 36 -2.252 -5.617 1.961 1.00 0.00 C ATOM 547 NE ARG A 36 -3.344 -5.686 0.991 1.00 0.00 N ATOM 548 CZ ARG A 36 -4.045 -6.805 0.766 1.00 0.00 C ATOM 549 NH1 ARG A 36 -3.758 -7.924 1.445 1.00 0.00 N ATOM 550 NH2 ARG A 36 -5.035 -6.806 -0.138 1.00 0.00 N ATOM 0 H ARG A 36 -2.279 -4.300 5.690 1.00 0.00 H new ATOM 0 HA ARG A 36 -0.958 -2.400 3.857 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -3.481 -4.023 3.349 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -3.093 -2.557 2.469 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -1.676 -3.715 1.118 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -0.719 -4.198 2.504 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -1.442 -6.276 1.649 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -2.599 -5.976 2.930 1.00 0.00 H new ATOM 0 HE ARG A 36 -3.582 -4.846 0.463 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -3.005 -7.924 2.134 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -4.292 -8.776 1.273 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -5.255 -5.954 -0.655 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -5.569 -7.658 -0.309 1.00 0.00 H new ATOM 564 N GLY A 37 -2.899 -0.715 4.362 1.00 0.00 N ATOM 565 CA GLY A 37 -3.660 0.353 4.988 1.00 0.00 C ATOM 566 C GLY A 37 -3.581 1.639 4.163 1.00 0.00 C ATOM 567 O GLY A 37 -3.160 1.614 3.007 1.00 0.00 O ATOM 0 H GLY A 37 -2.564 -0.506 3.422 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -4.701 0.048 5.094 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -3.277 0.537 5.992 1.00 0.00 H new ATOM 571 N CYS A 38 -3.993 2.732 4.789 1.00 0.00 N ATOM 572 CA CYS A 38 -3.974 4.025 4.127 1.00 0.00 C ATOM 573 C CYS A 38 -2.860 4.868 4.751 1.00 0.00 C ATOM 574 O CYS A 38 -2.504 4.670 5.912 1.00 0.00 O ATOM 575 CB CYS A 38 -5.333 4.723 4.210 1.00 0.00 C ATOM 576 SG CYS A 38 -6.729 3.769 3.511 1.00 0.00 S ATOM 0 H CYS A 38 -4.342 2.748 5.747 1.00 0.00 H new ATOM 0 HA CYS A 38 -3.773 3.889 3.064 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -5.549 4.944 5.255 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -5.267 5.678 3.690 1.00 0.00 H new ATOM 581 N ILE A 39 -2.341 5.790 3.954 1.00 0.00 N ATOM 582 CA ILE A 39 -1.276 6.664 4.414 1.00 0.00 C ATOM 583 C ILE A 39 -1.216 7.904 3.520 1.00 0.00 C ATOM 584 O ILE A 39 -2.075 8.095 2.660 1.00 0.00 O ATOM 585 CB ILE A 39 0.047 5.899 4.494 1.00 0.00 C ATOM 586 CG1 ILE A 39 0.929 6.445 5.619 1.00 0.00 C ATOM 587 CG2 ILE A 39 0.768 5.909 3.145 1.00 0.00 C ATOM 588 CD1 ILE A 39 1.509 5.307 6.462 1.00 0.00 C ATOM 0 H ILE A 39 -2.639 5.951 2.992 1.00 0.00 H new ATOM 0 HA ILE A 39 -1.479 7.011 5.427 1.00 0.00 H new ATOM 0 HB ILE A 39 -0.174 4.859 4.734 1.00 0.00 H new ATOM 0 HG12 ILE A 39 1.739 7.038 5.195 1.00 0.00 H new ATOM 0 HG13 ILE A 39 0.344 7.111 6.254 1.00 0.00 H new ATOM 0 HG21 ILE A 39 1.705 5.359 3.229 1.00 0.00 H new ATOM 0 HG22 ILE A 39 0.137 5.438 2.392 1.00 0.00 H new ATOM 0 HG23 ILE A 39 0.977 6.938 2.852 1.00 0.00 H new ATOM 0 HD11 ILE A 39 2.132 5.722 7.254 1.00 0.00 H new ATOM 0 HD12 ILE A 39 0.696 4.731 6.904 1.00 0.00 H new ATOM 0 HD13 ILE A 39 2.113 4.657 5.829 1.00 0.00 H new ATOM 598 N ASP A 40 -0.199 8.743 3.727 1.00 0.00 N ATOM 599 CA ASP A 40 -0.034 9.952 2.946 1.00 0.00 C ATOM 600 C ASP A 40 1.256 9.873 2.142 1.00 0.00 C ATOM 601 O ASP A 40 1.265 10.169 0.949 1.00 0.00 O ATOM 602 CB ASP A 40 -0.017 11.160 3.878 1.00 0.00 C ATOM 603 CG ASP A 40 0.988 10.964 5.004 1.00 0.00 C ATOM 604 OD1 ASP A 40 2.112 11.491 4.859 1.00 0.00 O ATOM 605 OD2 ASP A 40 0.613 10.291 5.989 1.00 0.00 O ATOM 0 H ASP A 40 0.521 8.599 4.435 1.00 0.00 H new ATOM 0 HA ASP A 40 -0.867 10.058 2.251 1.00 0.00 H new ATOM 0 HB2 ASP A 40 0.235 12.057 3.312 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -1.012 11.316 4.296 1.00 0.00 H new ATOM 611 N VAL A 41 2.319 9.472 2.825 1.00 0.00 N ATOM 612 CA VAL A 41 3.617 9.351 2.183 1.00 0.00 C ATOM 613 C VAL A 41 4.013 7.874 2.117 1.00 0.00 C ATOM 614 O VAL A 41 3.731 7.110 3.039 1.00 0.00 O ATOM 615 CB VAL A 41 4.646 10.213 2.918 1.00 0.00 C ATOM 616 CG1 VAL A 41 4.303 11.699 2.796 1.00 0.00 C ATOM 617 CG2 VAL A 41 4.763 9.795 4.385 1.00 0.00 C ATOM 0 H VAL A 41 2.308 9.227 3.815 1.00 0.00 H new ATOM 0 HA VAL A 41 3.573 9.722 1.159 1.00 0.00 H new ATOM 0 HB VAL A 41 5.616 10.054 2.446 1.00 0.00 H new ATOM 0 HG11 VAL A 41 5.050 12.290 3.327 1.00 0.00 H new ATOM 0 HG12 VAL A 41 4.295 11.985 1.744 1.00 0.00 H new ATOM 0 HG13 VAL A 41 3.320 11.882 3.230 1.00 0.00 H new ATOM 0 HG21 VAL A 41 5.501 10.423 4.885 1.00 0.00 H new ATOM 0 HG22 VAL A 41 3.796 9.911 4.875 1.00 0.00 H new ATOM 0 HG23 VAL A 41 5.076 8.752 4.442 1.00 0.00 H new ATOM 625 N CYS A 42 4.659 7.517 1.017 1.00 0.00 N ATOM 626 CA CYS A 42 5.096 6.146 0.818 1.00 0.00 C ATOM 627 C CYS A 42 6.576 6.053 1.194 1.00 0.00 C ATOM 628 O CYS A 42 7.377 6.895 0.789 1.00 0.00 O ATOM 629 CB CYS A 42 4.841 5.673 -0.615 1.00 0.00 C ATOM 630 SG CYS A 42 4.011 4.047 -0.750 1.00 0.00 S ATOM 0 H CYS A 42 4.890 8.153 0.254 1.00 0.00 H new ATOM 0 HA CYS A 42 4.517 5.481 1.459 1.00 0.00 H new ATOM 0 HB2 CYS A 42 4.233 6.419 -1.126 1.00 0.00 H new ATOM 0 HB3 CYS A 42 5.794 5.624 -1.141 1.00 0.00 H new ATOM 635 N PRO A 43 6.903 4.997 1.985 1.00 0.00 N ATOM 636 CA PRO A 43 8.273 4.784 2.421 1.00 0.00 C ATOM 637 C PRO A 43 9.133 4.240 1.278 1.00 0.00 C ATOM 638 O PRO A 43 8.610 3.699 0.306 1.00 0.00 O ATOM 639 CB PRO A 43 8.168 3.824 3.594 1.00 0.00 C ATOM 640 CG PRO A 43 6.799 3.173 3.480 1.00 0.00 C ATOM 641 CD PRO A 43 5.982 3.980 2.484 1.00 0.00 C ATOM 0 HA PRO A 43 8.767 5.708 2.723 1.00 0.00 H new ATOM 0 HB2 PRO A 43 8.960 3.076 3.558 1.00 0.00 H new ATOM 0 HB3 PRO A 43 8.271 4.353 4.542 1.00 0.00 H new ATOM 0 HG2 PRO A 43 6.894 2.139 3.147 1.00 0.00 H new ATOM 0 HG3 PRO A 43 6.304 3.151 4.451 1.00 0.00 H new ATOM 0 HD2 PRO A 43 5.611 3.351 1.675 1.00 0.00 H new ATOM 0 HD3 PRO A 43 5.112 4.433 2.960 1.00 0.00 H new ATOM 649 N LYS A 44 10.439 4.402 1.434 1.00 0.00 N ATOM 650 CA LYS A 44 11.377 3.934 0.428 1.00 0.00 C ATOM 651 C LYS A 44 11.174 2.434 0.207 1.00 0.00 C ATOM 652 O LYS A 44 10.881 1.697 1.148 1.00 0.00 O ATOM 653 CB LYS A 44 12.809 4.310 0.814 1.00 0.00 C ATOM 654 CG LYS A 44 13.798 3.895 -0.277 1.00 0.00 C ATOM 655 CD LYS A 44 15.193 3.663 0.307 1.00 0.00 C ATOM 656 CE LYS A 44 16.257 4.403 -0.506 1.00 0.00 C ATOM 657 NZ LYS A 44 16.607 5.686 0.144 1.00 0.00 N ATOM 0 H LYS A 44 10.870 4.851 2.242 1.00 0.00 H new ATOM 0 HA LYS A 44 11.189 4.426 -0.526 1.00 0.00 H new ATOM 0 HB2 LYS A 44 12.874 5.385 0.979 1.00 0.00 H new ATOM 0 HB3 LYS A 44 13.075 3.826 1.754 1.00 0.00 H new ATOM 0 HG2 LYS A 44 13.447 2.985 -0.763 1.00 0.00 H new ATOM 0 HG3 LYS A 44 13.845 4.668 -1.044 1.00 0.00 H new ATOM 0 HD2 LYS A 44 15.219 4.003 1.342 1.00 0.00 H new ATOM 0 HD3 LYS A 44 15.414 2.596 0.317 1.00 0.00 H new ATOM 0 HE2 LYS A 44 17.148 3.782 -0.601 1.00 0.00 H new ATOM 0 HE3 LYS A 44 15.888 4.588 -1.515 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 17.330 6.175 -0.421 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 15.758 6.283 0.212 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 16.979 5.502 1.098 1.00 0.00 H new ATOM 670 N SER A 45 11.337 2.025 -1.043 1.00 0.00 N ATOM 671 CA SER A 45 11.175 0.626 -1.400 1.00 0.00 C ATOM 672 C SER A 45 12.530 -0.084 -1.361 1.00 0.00 C ATOM 673 O SER A 45 13.477 0.342 -2.019 1.00 0.00 O ATOM 674 CB SER A 45 10.539 0.481 -2.785 1.00 0.00 C ATOM 675 OG SER A 45 9.116 0.476 -2.720 1.00 0.00 O ATOM 0 H SER A 45 11.580 2.638 -1.821 1.00 0.00 H new ATOM 0 HA SER A 45 10.508 0.162 -0.673 1.00 0.00 H new ATOM 0 HB2 SER A 45 10.870 1.300 -3.424 1.00 0.00 H new ATOM 0 HB3 SER A 45 10.884 -0.444 -3.248 1.00 0.00 H new ATOM 0 HG SER A 45 8.748 0.383 -3.623 1.00 0.00 H new ATOM 681 N SER A 46 12.578 -1.156 -0.584 1.00 0.00 N ATOM 682 CA SER A 46 13.801 -1.929 -0.450 1.00 0.00 C ATOM 683 C SER A 46 13.676 -3.243 -1.224 1.00 0.00 C ATOM 684 O SER A 46 12.622 -3.540 -1.785 1.00 0.00 O ATOM 685 CB SER A 46 14.119 -2.208 1.020 1.00 0.00 C ATOM 686 OG SER A 46 13.280 -3.223 1.565 1.00 0.00 O ATOM 0 H SER A 46 11.790 -1.508 -0.041 1.00 0.00 H new ATOM 0 HA SER A 46 14.622 -1.345 -0.866 1.00 0.00 H new ATOM 0 HB2 SER A 46 15.162 -2.511 1.114 1.00 0.00 H new ATOM 0 HB3 SER A 46 14.000 -1.291 1.597 1.00 0.00 H new ATOM 0 HG SER A 46 12.385 -3.154 1.172 1.00 0.00 H new ATOM 692 N LEU A 47 14.766 -3.996 -1.230 1.00 0.00 N ATOM 693 CA LEU A 47 14.792 -5.271 -1.925 1.00 0.00 C ATOM 694 C LEU A 47 13.977 -6.296 -1.133 1.00 0.00 C ATOM 695 O LEU A 47 13.003 -6.848 -1.643 1.00 0.00 O ATOM 696 CB LEU A 47 16.234 -5.706 -2.193 1.00 0.00 C ATOM 697 CG LEU A 47 16.906 -5.085 -3.419 1.00 0.00 C ATOM 698 CD1 LEU A 47 18.422 -5.285 -3.374 1.00 0.00 C ATOM 699 CD2 LEU A 47 16.295 -5.626 -4.713 1.00 0.00 C ATOM 0 H LEU A 47 15.638 -3.747 -0.764 1.00 0.00 H new ATOM 0 HA LEU A 47 14.324 -5.180 -2.905 1.00 0.00 H new ATOM 0 HB2 LEU A 47 16.834 -5.467 -1.315 1.00 0.00 H new ATOM 0 HB3 LEU A 47 16.250 -6.790 -2.305 1.00 0.00 H new ATOM 0 HG LEU A 47 16.722 -4.011 -3.401 1.00 0.00 H new ATOM 0 HD11 LEU A 47 18.875 -4.834 -4.257 1.00 0.00 H new ATOM 0 HD12 LEU A 47 18.825 -4.812 -2.478 1.00 0.00 H new ATOM 0 HD13 LEU A 47 18.648 -6.351 -3.355 1.00 0.00 H new ATOM 0 HD21 LEU A 47 16.791 -5.168 -5.569 1.00 0.00 H new ATOM 0 HD22 LEU A 47 16.426 -6.707 -4.753 1.00 0.00 H new ATOM 0 HD23 LEU A 47 15.232 -5.389 -4.740 1.00 0.00 H new ATOM 709 N LEU A 48 14.406 -6.519 0.100 1.00 0.00 N ATOM 710 CA LEU A 48 13.729 -7.468 0.968 1.00 0.00 C ATOM 711 C LEU A 48 12.218 -7.240 0.885 1.00 0.00 C ATOM 712 O LEU A 48 11.472 -8.135 0.493 1.00 0.00 O ATOM 713 CB LEU A 48 14.286 -7.386 2.390 1.00 0.00 C ATOM 714 CG LEU A 48 14.129 -8.644 3.246 1.00 0.00 C ATOM 715 CD1 LEU A 48 15.145 -9.713 2.841 1.00 0.00 C ATOM 716 CD2 LEU A 48 14.214 -8.308 4.736 1.00 0.00 C ATOM 0 H LEU A 48 15.214 -6.059 0.519 1.00 0.00 H new ATOM 0 HA LEU A 48 13.917 -8.489 0.636 1.00 0.00 H new ATOM 0 HB2 LEU A 48 15.347 -7.142 2.330 1.00 0.00 H new ATOM 0 HB3 LEU A 48 13.797 -6.558 2.903 1.00 0.00 H new ATOM 0 HG LEU A 48 13.137 -9.058 3.066 1.00 0.00 H new ATOM 0 HD11 LEU A 48 15.012 -10.597 3.465 1.00 0.00 H new ATOM 0 HD12 LEU A 48 14.994 -9.981 1.795 1.00 0.00 H new ATOM 0 HD13 LEU A 48 16.155 -9.324 2.974 1.00 0.00 H new ATOM 0 HD21 LEU A 48 14.099 -9.220 5.322 1.00 0.00 H new ATOM 0 HD22 LEU A 48 15.182 -7.857 4.953 1.00 0.00 H new ATOM 0 HD23 LEU A 48 13.421 -7.607 4.997 1.00 0.00 H new ATOM 726 N VAL A 49 11.813 -6.035 1.260 1.00 0.00 N ATOM 727 CA VAL A 49 10.405 -5.678 1.233 1.00 0.00 C ATOM 728 C VAL A 49 10.198 -4.510 0.266 1.00 0.00 C ATOM 729 O VAL A 49 11.071 -3.656 0.122 1.00 0.00 O ATOM 730 CB VAL A 49 9.914 -5.374 2.650 1.00 0.00 C ATOM 731 CG1 VAL A 49 10.118 -6.579 3.571 1.00 0.00 C ATOM 732 CG2 VAL A 49 10.605 -4.130 3.214 1.00 0.00 C ATOM 0 H VAL A 49 12.435 -5.294 1.584 1.00 0.00 H new ATOM 0 HA VAL A 49 9.807 -6.513 0.868 1.00 0.00 H new ATOM 0 HB VAL A 49 8.845 -5.169 2.598 1.00 0.00 H new ATOM 0 HG11 VAL A 49 9.761 -6.337 4.572 1.00 0.00 H new ATOM 0 HG12 VAL A 49 9.560 -7.432 3.183 1.00 0.00 H new ATOM 0 HG13 VAL A 49 11.178 -6.828 3.615 1.00 0.00 H new ATOM 0 HG21 VAL A 49 10.238 -3.936 4.222 1.00 0.00 H new ATOM 0 HG22 VAL A 49 11.682 -4.295 3.245 1.00 0.00 H new ATOM 0 HG23 VAL A 49 10.387 -3.273 2.577 1.00 0.00 H new ATOM 740 N LYS A 50 9.037 -4.511 -0.373 1.00 0.00 N ATOM 741 CA LYS A 50 8.704 -3.463 -1.322 1.00 0.00 C ATOM 742 C LYS A 50 7.288 -2.956 -1.040 1.00 0.00 C ATOM 743 O LYS A 50 6.421 -3.724 -0.626 1.00 0.00 O ATOM 744 CB LYS A 50 8.907 -3.955 -2.757 1.00 0.00 C ATOM 745 CG LYS A 50 10.156 -3.329 -3.380 1.00 0.00 C ATOM 746 CD LYS A 50 9.894 -2.904 -4.826 1.00 0.00 C ATOM 747 CE LYS A 50 10.202 -4.045 -5.797 1.00 0.00 C ATOM 748 NZ LYS A 50 9.142 -4.152 -6.824 1.00 0.00 N ATOM 0 H LYS A 50 8.315 -5.221 -0.252 1.00 0.00 H new ATOM 0 HA LYS A 50 9.377 -2.614 -1.203 1.00 0.00 H new ATOM 0 HB2 LYS A 50 8.999 -5.041 -2.763 1.00 0.00 H new ATOM 0 HB3 LYS A 50 8.033 -3.705 -3.358 1.00 0.00 H new ATOM 0 HG2 LYS A 50 10.465 -2.464 -2.793 1.00 0.00 H new ATOM 0 HG3 LYS A 50 10.978 -4.044 -3.351 1.00 0.00 H new ATOM 0 HD2 LYS A 50 8.853 -2.599 -4.936 1.00 0.00 H new ATOM 0 HD3 LYS A 50 10.508 -2.037 -5.071 1.00 0.00 H new ATOM 0 HE2 LYS A 50 11.165 -3.872 -6.277 1.00 0.00 H new ATOM 0 HE3 LYS A 50 10.283 -4.984 -5.250 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 9.367 -4.931 -7.475 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 8.229 -4.339 -6.362 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 9.084 -3.261 -7.357 1.00 0.00 H new ATOM 761 N TYR A 51 7.098 -1.666 -1.276 1.00 0.00 N ATOM 762 CA TYR A 51 5.802 -1.048 -1.053 1.00 0.00 C ATOM 763 C TYR A 51 5.301 -0.352 -2.320 1.00 0.00 C ATOM 764 O TYR A 51 6.098 0.105 -3.138 1.00 0.00 O ATOM 765 CB TYR A 51 6.018 0.001 0.040 1.00 0.00 C ATOM 766 CG TYR A 51 6.823 -0.505 1.238 1.00 0.00 C ATOM 767 CD1 TYR A 51 6.665 -1.804 1.677 1.00 0.00 C ATOM 768 CD2 TYR A 51 7.707 0.337 1.881 1.00 0.00 C ATOM 769 CE1 TYR A 51 7.422 -2.281 2.805 1.00 0.00 C ATOM 770 CE2 TYR A 51 8.465 -0.140 3.009 1.00 0.00 C ATOM 771 CZ TYR A 51 8.285 -1.425 3.415 1.00 0.00 C ATOM 772 OH TYR A 51 9.000 -1.875 4.481 1.00 0.00 O ATOM 0 H TYR A 51 7.820 -1.032 -1.619 1.00 0.00 H new ATOM 0 HA TYR A 51 5.062 -1.798 -0.773 1.00 0.00 H new ATOM 0 HB2 TYR A 51 6.530 0.861 -0.392 1.00 0.00 H new ATOM 0 HB3 TYR A 51 5.047 0.351 0.390 1.00 0.00 H new ATOM 0 HD1 TYR A 51 5.973 -2.463 1.174 1.00 0.00 H new ATOM 0 HD2 TYR A 51 7.831 1.354 1.538 1.00 0.00 H new ATOM 0 HE1 TYR A 51 7.307 -3.295 3.159 1.00 0.00 H new ATOM 0 HE2 TYR A 51 9.161 0.508 3.521 1.00 0.00 H new ATOM 0 HH TYR A 51 9.576 -1.156 4.815 1.00 0.00 H new ATOM 782 N VAL A 52 3.983 -0.292 -2.442 1.00 0.00 N ATOM 783 CA VAL A 52 3.367 0.341 -3.595 1.00 0.00 C ATOM 784 C VAL A 52 2.253 1.278 -3.123 1.00 0.00 C ATOM 785 O VAL A 52 1.528 0.961 -2.182 1.00 0.00 O ATOM 786 CB VAL A 52 2.875 -0.725 -4.577 1.00 0.00 C ATOM 787 CG1 VAL A 52 1.979 -0.108 -5.653 1.00 0.00 C ATOM 788 CG2 VAL A 52 4.050 -1.475 -5.206 1.00 0.00 C ATOM 0 H VAL A 52 3.325 -0.671 -1.761 1.00 0.00 H new ATOM 0 HA VAL A 52 4.096 0.947 -4.132 1.00 0.00 H new ATOM 0 HB VAL A 52 2.279 -1.446 -4.018 1.00 0.00 H new ATOM 0 HG11 VAL A 52 1.643 -0.887 -6.338 1.00 0.00 H new ATOM 0 HG12 VAL A 52 1.114 0.359 -5.182 1.00 0.00 H new ATOM 0 HG13 VAL A 52 2.541 0.644 -6.207 1.00 0.00 H new ATOM 0 HG21 VAL A 52 3.673 -2.227 -5.899 1.00 0.00 H new ATOM 0 HG22 VAL A 52 4.685 -0.771 -5.744 1.00 0.00 H new ATOM 0 HG23 VAL A 52 4.631 -1.963 -4.423 1.00 0.00 H new ATOM 796 N CYS A 53 2.153 2.414 -3.798 1.00 0.00 N ATOM 797 CA CYS A 53 1.140 3.399 -3.460 1.00 0.00 C ATOM 798 C CYS A 53 0.385 3.771 -4.737 1.00 0.00 C ATOM 799 O CYS A 53 0.937 3.693 -5.834 1.00 0.00 O ATOM 800 CB CYS A 53 1.750 4.626 -2.779 1.00 0.00 C ATOM 801 SG CYS A 53 2.017 4.451 -0.977 1.00 0.00 S ATOM 0 H CYS A 53 2.757 2.674 -4.578 1.00 0.00 H new ATOM 0 HA CYS A 53 0.442 2.974 -2.739 1.00 0.00 H new ATOM 0 HB2 CYS A 53 2.705 4.850 -3.253 1.00 0.00 H new ATOM 0 HB3 CYS A 53 1.099 5.482 -2.954 1.00 0.00 H new ATOM 806 N CYS A 54 -0.865 4.168 -4.553 1.00 0.00 N ATOM 807 CA CYS A 54 -1.701 4.553 -5.678 1.00 0.00 C ATOM 808 C CYS A 54 -2.925 5.294 -5.136 1.00 0.00 C ATOM 809 O CYS A 54 -3.377 5.023 -4.024 1.00 0.00 O ATOM 810 CB CYS A 54 -2.097 3.344 -6.528 1.00 0.00 C ATOM 811 SG CYS A 54 -2.092 1.745 -5.638 1.00 0.00 S ATOM 0 H CYS A 54 -1.320 4.232 -3.642 1.00 0.00 H new ATOM 0 HA CYS A 54 -1.141 5.213 -6.341 1.00 0.00 H new ATOM 0 HB2 CYS A 54 -3.094 3.514 -6.935 1.00 0.00 H new ATOM 0 HB3 CYS A 54 -1.415 3.274 -7.375 1.00 0.00 H new ATOM 816 N ASN A 55 -3.426 6.215 -5.946 1.00 0.00 N ATOM 817 CA ASN A 55 -4.588 6.998 -5.561 1.00 0.00 C ATOM 818 C ASN A 55 -5.797 6.547 -6.384 1.00 0.00 C ATOM 819 O ASN A 55 -6.376 7.337 -7.127 1.00 0.00 O ATOM 820 CB ASN A 55 -4.363 8.487 -5.828 1.00 0.00 C ATOM 821 CG ASN A 55 -3.910 8.722 -7.271 1.00 0.00 C ATOM 822 OD1 ASN A 55 -4.701 8.984 -8.162 1.00 0.00 O ATOM 823 ND2 ASN A 55 -2.596 8.616 -7.449 1.00 0.00 N ATOM 0 H ASN A 55 -3.049 6.437 -6.867 1.00 0.00 H new ATOM 0 HA ASN A 55 -4.759 6.845 -4.495 1.00 0.00 H new ATOM 0 HB2 ASN A 55 -5.284 9.038 -5.638 1.00 0.00 H new ATOM 0 HB3 ASN A 55 -3.612 8.874 -5.139 1.00 0.00 H new ATOM 0 HD21 ASN A 55 -2.194 8.757 -8.376 1.00 0.00 H new ATOM 0 HD22 ASN A 55 -1.991 8.394 -6.659 1.00 0.00 H new ATOM 830 N THR A 56 -6.141 5.277 -6.224 1.00 0.00 N ATOM 831 CA THR A 56 -7.270 4.712 -6.944 1.00 0.00 C ATOM 832 C THR A 56 -8.043 3.743 -6.047 1.00 0.00 C ATOM 833 O THR A 56 -7.526 3.288 -5.027 1.00 0.00 O ATOM 834 CB THR A 56 -6.738 4.062 -8.223 1.00 0.00 C ATOM 835 OG1 THR A 56 -5.690 3.209 -7.769 1.00 0.00 O ATOM 836 CG2 THR A 56 -6.032 5.064 -9.139 1.00 0.00 C ATOM 0 H THR A 56 -5.658 4.624 -5.607 1.00 0.00 H new ATOM 0 HA THR A 56 -7.985 5.485 -7.228 1.00 0.00 H new ATOM 0 HB THR A 56 -7.562 3.595 -8.762 1.00 0.00 H new ATOM 0 HG1 THR A 56 -5.290 2.746 -8.535 1.00 0.00 H new ATOM 0 HG21 THR A 56 -5.674 4.551 -10.032 1.00 0.00 H new ATOM 0 HG22 THR A 56 -6.731 5.849 -9.427 1.00 0.00 H new ATOM 0 HG23 THR A 56 -5.187 5.507 -8.611 1.00 0.00 H new ATOM 843 N ASP A 57 -9.282 3.432 -6.431 1.00 0.00 N ATOM 844 CA ASP A 57 -10.116 2.527 -5.666 1.00 0.00 C ATOM 845 C ASP A 57 -9.572 1.109 -5.775 1.00 0.00 C ATOM 846 O ASP A 57 -9.173 0.677 -6.854 1.00 0.00 O ATOM 847 CB ASP A 57 -11.550 2.597 -6.183 1.00 0.00 C ATOM 848 CG ASP A 57 -12.388 3.544 -5.335 1.00 0.00 C ATOM 849 OD1 ASP A 57 -12.254 3.464 -4.095 1.00 0.00 O ATOM 850 OD2 ASP A 57 -13.146 4.330 -5.944 1.00 0.00 O ATOM 0 H ASP A 57 -9.725 3.800 -7.273 1.00 0.00 H new ATOM 0 HA ASP A 57 -10.108 2.819 -4.616 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -11.551 2.934 -7.220 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -11.994 1.602 -6.171 1.00 0.00 H new ATOM 856 N LYS A 58 -9.571 0.420 -4.642 1.00 0.00 N ATOM 857 CA LYS A 58 -9.079 -0.946 -4.600 1.00 0.00 C ATOM 858 C LYS A 58 -7.771 -1.038 -5.389 1.00 0.00 C ATOM 859 O LYS A 58 -7.596 -1.942 -6.204 1.00 0.00 O ATOM 860 CB LYS A 58 -10.157 -1.919 -5.081 1.00 0.00 C ATOM 861 CG LYS A 58 -10.673 -1.524 -6.466 1.00 0.00 C ATOM 862 CD LYS A 58 -11.636 -2.579 -7.014 1.00 0.00 C ATOM 863 CE LYS A 58 -11.558 -2.652 -8.541 1.00 0.00 C ATOM 864 NZ LYS A 58 -12.305 -3.827 -9.042 1.00 0.00 N ATOM 0 H LYS A 58 -9.903 0.782 -3.748 1.00 0.00 H new ATOM 0 HA LYS A 58 -8.854 -1.238 -3.574 1.00 0.00 H new ATOM 0 HB2 LYS A 58 -9.751 -2.930 -5.115 1.00 0.00 H new ATOM 0 HB3 LYS A 58 -10.984 -1.932 -4.371 1.00 0.00 H new ATOM 0 HG2 LYS A 58 -11.179 -0.560 -6.408 1.00 0.00 H new ATOM 0 HG3 LYS A 58 -9.833 -1.403 -7.150 1.00 0.00 H new ATOM 0 HD2 LYS A 58 -11.396 -3.553 -6.587 1.00 0.00 H new ATOM 0 HD3 LYS A 58 -12.655 -2.340 -6.709 1.00 0.00 H new ATOM 0 HE2 LYS A 58 -11.968 -1.740 -8.976 1.00 0.00 H new ATOM 0 HE3 LYS A 58 -10.516 -2.715 -8.855 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 -12.242 -3.862 -10.080 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 -11.896 -4.695 -8.641 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 -13.303 -3.751 -8.758 1.00 0.00 H new ATOM 877 N CYS A 59 -6.886 -0.090 -5.118 1.00 0.00 N ATOM 878 CA CYS A 59 -5.600 -0.052 -5.792 1.00 0.00 C ATOM 879 C CYS A 59 -4.627 -0.948 -5.023 1.00 0.00 C ATOM 880 O CYS A 59 -3.928 -1.766 -5.618 1.00 0.00 O ATOM 881 CB CYS A 59 -5.073 1.378 -5.927 1.00 0.00 C ATOM 882 SG CYS A 59 -3.867 1.876 -4.643 1.00 0.00 S ATOM 0 H CYS A 59 -7.035 0.658 -4.440 1.00 0.00 H new ATOM 0 HA CYS A 59 -5.710 -0.426 -6.810 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -4.606 1.487 -6.906 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -5.918 2.066 -5.898 1.00 0.00 H new ATOM 887 N ASN A 60 -4.615 -0.763 -3.711 1.00 0.00 N ATOM 888 CA ASN A 60 -3.740 -1.545 -2.853 1.00 0.00 C ATOM 889 C ASN A 60 -4.366 -2.919 -2.610 1.00 0.00 C ATOM 890 O ASN A 60 -4.208 -3.830 -3.421 1.00 0.00 O ATOM 891 CB ASN A 60 -3.548 -0.866 -1.496 1.00 0.00 C ATOM 892 CG ASN A 60 -4.748 -1.120 -0.581 1.00 0.00 C ATOM 893 OD1 ASN A 60 -5.859 -1.359 -1.024 1.00 0.00 O ATOM 894 ND2 ASN A 60 -4.462 -1.055 0.716 1.00 0.00 N ATOM 0 H ASN A 60 -5.197 -0.083 -3.221 1.00 0.00 H new ATOM 0 HA ASN A 60 -2.774 -1.636 -3.350 1.00 0.00 H new ATOM 0 HB2 ASN A 60 -2.640 -1.240 -1.023 1.00 0.00 H new ATOM 0 HB3 ASN A 60 -3.415 0.207 -1.638 1.00 0.00 H new ATOM 0 HD21 ASN A 60 -5.195 -1.210 1.408 1.00 0.00 H new ATOM 0 HD22 ASN A 60 -3.510 -0.850 1.019 1.00 0.00 H new TER 901 ASN A 60 HETATM 902 O HOH A 61 4.890 -10.221 2.345 1.00 0.00 O HETATM 905 O HOH A 62 7.874 -17.305 -6.891 1.00 0.00 O