USER MOD reduce.3.24.130724 H: found=0, std=0, add=363, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 361 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 12 LYS NZ :NH3+ 137:sc= -1.38 (180deg=-1.48) USER MOD Set 1.2: A 39 SER OG : rot 79:sc= -0.285 USER MOD Single : A 1 LYS N :NH3+ 149:sc= 0.616 (180deg=-0.96!) USER MOD Single : A 1 LYS NZ :NH3+ 148:sc= 0.0346 (180deg=-0.892) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= 0.00366 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 CYS SG : rot 180:sc= -0.0782 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= 0.0675 K(o=0.067,f=-4.9!) USER MOD Single : A 19 ASN : amide:sc= -3.32! C(o=-3.3!,f=-6.6!) USER MOD Single : A 20 TYR OH : rot 120:sc= -0.139 USER MOD Single : A 23 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 24 GLN : amide:sc= -0.701 X(o=-0.7,f=-0.57) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 SER OG : rot 180:sc= -0.0123 USER MOD Single : A 34 HIS :FLIP no HD1:sc= -2.43 F(o=-4.3,f=-2.4) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 41 TYR OH : rot 165:sc= -0.585 USER MOD Single : A 48 ASN : amide:sc= -2.87! C(o=-2.9!,f=-10!) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 2.388 11.380 3.408 1.00 0.00 N ATOM 2 CA LYS A 1 1.500 10.650 4.356 1.00 0.00 C ATOM 3 C LYS A 1 1.701 9.140 4.209 1.00 0.00 C ATOM 4 O LYS A 1 2.199 8.665 3.208 1.00 0.00 O ATOM 5 CB LYS A 1 0.078 11.042 3.952 1.00 0.00 C ATOM 6 CG LYS A 1 -0.185 10.605 2.509 1.00 0.00 C ATOM 7 CD LYS A 1 -1.693 10.559 2.257 1.00 0.00 C ATOM 8 CE LYS A 1 -2.044 9.299 1.460 1.00 0.00 C ATOM 9 NZ LYS A 1 -2.415 9.791 0.103 1.00 0.00 N ATOM 0 H1 LYS A 1 1.931 12.268 3.118 1.00 0.00 H new ATOM 0 H2 LYS A 1 3.293 11.592 3.874 1.00 0.00 H new ATOM 0 H3 LYS A 1 2.560 10.790 2.569 1.00 0.00 H new ATOM 0 HA LYS A 1 1.711 10.901 5.396 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -0.643 10.574 4.622 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -0.053 12.120 4.046 1.00 0.00 H new ATOM 0 HG2 LYS A 1 0.289 11.299 1.815 1.00 0.00 H new ATOM 0 HG3 LYS A 1 0.255 9.624 2.329 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -2.230 10.563 3.205 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -2.007 11.447 1.709 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -1.198 8.613 1.413 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -2.869 8.757 1.922 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -2.148 9.081 -0.609 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -3.441 9.954 0.061 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -1.915 10.682 -0.092 1.00 0.00 H new ATOM 25 N ASP A 2 1.315 8.382 5.198 1.00 0.00 N ATOM 26 CA ASP A 2 1.483 6.901 5.110 1.00 0.00 C ATOM 27 C ASP A 2 0.146 6.252 4.746 1.00 0.00 C ATOM 28 O ASP A 2 -0.903 6.840 4.919 1.00 0.00 O ATOM 29 CB ASP A 2 1.929 6.457 6.507 1.00 0.00 C ATOM 30 CG ASP A 2 2.904 7.481 7.095 1.00 0.00 C ATOM 31 OD1 ASP A 2 3.698 8.016 6.339 1.00 0.00 O ATOM 32 OD2 ASP A 2 2.840 7.712 8.292 1.00 0.00 O ATOM 0 H ASP A 2 0.891 8.721 6.062 1.00 0.00 H new ATOM 0 HA ASP A 2 2.206 6.612 4.348 1.00 0.00 H new ATOM 0 HB2 ASP A 2 1.062 6.353 7.159 1.00 0.00 H new ATOM 0 HB3 ASP A 2 2.406 5.478 6.452 1.00 0.00 H new ATOM 37 N GLY A 3 0.167 5.049 4.243 1.00 0.00 N ATOM 38 CA GLY A 3 -1.119 4.389 3.878 1.00 0.00 C ATOM 39 C GLY A 3 -0.858 3.161 3.007 1.00 0.00 C ATOM 40 O GLY A 3 0.258 2.697 2.877 1.00 0.00 O ATOM 0 H GLY A 3 1.008 4.499 4.070 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -1.654 4.095 4.781 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -1.758 5.093 3.344 1.00 0.00 H new ATOM 44 N TYR A 4 -1.890 2.638 2.404 1.00 0.00 N ATOM 45 CA TYR A 4 -1.730 1.442 1.529 1.00 0.00 C ATOM 46 C TYR A 4 -1.905 1.853 0.066 1.00 0.00 C ATOM 47 O TYR A 4 -2.825 2.572 -0.266 1.00 0.00 O ATOM 48 CB TYR A 4 -2.850 0.484 1.947 1.00 0.00 C ATOM 49 CG TYR A 4 -2.774 0.211 3.432 1.00 0.00 C ATOM 50 CD1 TYR A 4 -3.149 1.202 4.347 1.00 0.00 C ATOM 51 CD2 TYR A 4 -2.335 -1.037 3.893 1.00 0.00 C ATOM 52 CE1 TYR A 4 -3.084 0.947 5.722 1.00 0.00 C ATOM 53 CE2 TYR A 4 -2.270 -1.292 5.269 1.00 0.00 C ATOM 54 CZ TYR A 4 -2.644 -0.300 6.183 1.00 0.00 C ATOM 55 OH TYR A 4 -2.580 -0.550 7.538 1.00 0.00 O ATOM 0 H TYR A 4 -2.844 2.990 2.480 1.00 0.00 H new ATOM 0 HA TYR A 4 -0.747 0.982 1.629 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -3.820 0.915 1.698 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -2.765 -0.451 1.393 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -3.489 2.164 3.992 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -2.047 -1.802 3.188 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -3.373 1.712 6.427 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -1.931 -2.254 5.625 1.00 0.00 H new ATOM 0 HH TYR A 4 -2.255 -1.463 7.687 1.00 0.00 H new ATOM 65 N PRO A 5 -1.011 1.389 -0.761 1.00 0.00 N ATOM 66 CA PRO A 5 -1.067 1.722 -2.205 1.00 0.00 C ATOM 67 C PRO A 5 -2.185 0.942 -2.904 1.00 0.00 C ATOM 68 O PRO A 5 -2.399 -0.226 -2.645 1.00 0.00 O ATOM 69 CB PRO A 5 0.298 1.285 -2.725 1.00 0.00 C ATOM 70 CG PRO A 5 0.759 0.227 -1.772 1.00 0.00 C ATOM 71 CD PRO A 5 0.125 0.522 -0.435 1.00 0.00 C ATOM 0 HA PRO A 5 -1.277 2.776 -2.387 1.00 0.00 H new ATOM 0 HB2 PRO A 5 0.227 0.896 -3.741 1.00 0.00 H new ATOM 0 HB3 PRO A 5 0.996 2.122 -2.752 1.00 0.00 H new ATOM 0 HG2 PRO A 5 0.468 -0.762 -2.126 1.00 0.00 H new ATOM 0 HG3 PRO A 5 1.846 0.230 -1.691 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -0.201 -0.392 0.062 1.00 0.00 H new ATOM 0 HD3 PRO A 5 0.825 1.018 0.237 1.00 0.00 H new ATOM 79 N VAL A 6 -2.890 1.580 -3.799 1.00 0.00 N ATOM 80 CA VAL A 6 -3.986 0.880 -4.532 1.00 0.00 C ATOM 81 C VAL A 6 -3.668 0.855 -6.027 1.00 0.00 C ATOM 82 O VAL A 6 -2.731 1.481 -6.480 1.00 0.00 O ATOM 83 CB VAL A 6 -5.249 1.698 -4.258 1.00 0.00 C ATOM 84 CG1 VAL A 6 -5.648 1.550 -2.788 1.00 0.00 C ATOM 85 CG2 VAL A 6 -4.981 3.170 -4.571 1.00 0.00 C ATOM 0 H VAL A 6 -2.754 2.558 -4.055 1.00 0.00 H new ATOM 0 HA VAL A 6 -4.108 -0.154 -4.210 1.00 0.00 H new ATOM 0 HB VAL A 6 -6.060 1.335 -4.890 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -6.548 2.134 -2.595 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -5.842 0.500 -2.568 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -4.839 1.911 -2.153 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -5.881 3.753 -4.376 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -4.169 3.534 -3.941 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -4.702 3.274 -5.619 1.00 0.00 H new ATOM 95 N ASP A 7 -4.432 0.132 -6.796 1.00 0.00 N ATOM 96 CA ASP A 7 -4.158 0.065 -8.261 1.00 0.00 C ATOM 97 C ASP A 7 -5.201 0.872 -9.038 1.00 0.00 C ATOM 98 O ASP A 7 -6.040 1.538 -8.464 1.00 0.00 O ATOM 99 CB ASP A 7 -4.249 -1.421 -8.613 1.00 0.00 C ATOM 100 CG ASP A 7 -5.659 -1.933 -8.313 1.00 0.00 C ATOM 101 OD1 ASP A 7 -6.502 -1.121 -7.972 1.00 0.00 O ATOM 102 OD2 ASP A 7 -5.870 -3.129 -8.428 1.00 0.00 O ATOM 0 H ASP A 7 -5.232 -0.414 -6.477 1.00 0.00 H new ATOM 0 HA ASP A 7 -3.185 0.485 -8.518 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -4.013 -1.571 -9.667 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -3.516 -1.987 -8.039 1.00 0.00 H new ATOM 107 N SER A 8 -5.151 0.821 -10.341 1.00 0.00 N ATOM 108 CA SER A 8 -6.135 1.586 -11.158 1.00 0.00 C ATOM 109 C SER A 8 -7.563 1.171 -10.796 1.00 0.00 C ATOM 110 O SER A 8 -8.509 1.892 -11.042 1.00 0.00 O ATOM 111 CB SER A 8 -5.820 1.216 -12.607 1.00 0.00 C ATOM 112 OG SER A 8 -5.827 -0.199 -12.739 1.00 0.00 O ATOM 0 H SER A 8 -4.470 0.282 -10.876 1.00 0.00 H new ATOM 0 HA SER A 8 -6.065 2.660 -10.987 1.00 0.00 H new ATOM 0 HB2 SER A 8 -6.557 1.660 -13.277 1.00 0.00 H new ATOM 0 HB3 SER A 8 -4.847 1.615 -12.894 1.00 0.00 H new ATOM 0 HG SER A 8 -5.627 -0.442 -13.667 1.00 0.00 H new ATOM 118 N LYS A 9 -7.729 0.015 -10.212 1.00 0.00 N ATOM 119 CA LYS A 9 -9.101 -0.436 -9.837 1.00 0.00 C ATOM 120 C LYS A 9 -9.470 0.103 -8.453 1.00 0.00 C ATOM 121 O LYS A 9 -10.629 0.292 -8.141 1.00 0.00 O ATOM 122 CB LYS A 9 -9.037 -1.964 -9.822 1.00 0.00 C ATOM 123 CG LYS A 9 -10.458 -2.535 -9.824 1.00 0.00 C ATOM 124 CD LYS A 9 -11.049 -2.441 -11.234 1.00 0.00 C ATOM 125 CE LYS A 9 -12.554 -2.717 -11.177 1.00 0.00 C ATOM 126 NZ LYS A 9 -12.711 -4.110 -11.679 1.00 0.00 N ATOM 0 H LYS A 9 -6.978 -0.634 -9.979 1.00 0.00 H new ATOM 0 HA LYS A 9 -9.858 -0.074 -10.533 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -8.488 -2.324 -10.692 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -8.497 -2.307 -8.940 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -10.444 -3.574 -9.494 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -11.082 -1.985 -9.120 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -10.866 -1.451 -11.651 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -10.561 -3.160 -11.893 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -12.935 -2.619 -10.160 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -13.108 -2.010 -11.795 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -13.718 -4.371 -11.669 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -12.347 -4.172 -12.651 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -12.179 -4.761 -11.068 1.00 0.00 H new ATOM 140 N GLY A 10 -8.495 0.357 -7.620 1.00 0.00 N ATOM 141 CA GLY A 10 -8.800 0.886 -6.261 1.00 0.00 C ATOM 142 C GLY A 10 -8.532 -0.198 -5.218 1.00 0.00 C ATOM 143 O GLY A 10 -8.768 -0.012 -4.040 1.00 0.00 O ATOM 0 H GLY A 10 -7.505 0.221 -7.822 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -8.187 1.763 -6.055 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -9.841 1.206 -6.209 1.00 0.00 H new ATOM 147 N CYS A 11 -8.041 -1.331 -5.640 1.00 0.00 N ATOM 148 CA CYS A 11 -7.757 -2.429 -4.674 1.00 0.00 C ATOM 149 C CYS A 11 -6.352 -2.261 -4.093 1.00 0.00 C ATOM 150 O CYS A 11 -5.411 -1.956 -4.798 1.00 0.00 O ATOM 151 CB CYS A 11 -7.848 -3.718 -5.496 1.00 0.00 C ATOM 152 SG CYS A 11 -9.323 -3.672 -6.547 1.00 0.00 S ATOM 0 H CYS A 11 -7.824 -1.544 -6.614 1.00 0.00 H new ATOM 0 HA CYS A 11 -8.453 -2.434 -3.835 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -6.955 -3.832 -6.111 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -7.890 -4.581 -4.832 1.00 0.00 H new ATOM 0 HG CYS A 11 -9.394 -4.767 -7.244 1.00 0.00 H new ATOM 157 N LYS A 12 -6.202 -2.452 -2.812 1.00 0.00 N ATOM 158 CA LYS A 12 -4.857 -2.297 -2.188 1.00 0.00 C ATOM 159 C LYS A 12 -3.886 -3.335 -2.758 1.00 0.00 C ATOM 160 O LYS A 12 -4.282 -4.392 -3.208 1.00 0.00 O ATOM 161 CB LYS A 12 -5.088 -2.528 -0.694 1.00 0.00 C ATOM 162 CG LYS A 12 -6.073 -1.481 -0.170 1.00 0.00 C ATOM 163 CD LYS A 12 -6.898 -2.073 0.974 1.00 0.00 C ATOM 164 CE LYS A 12 -6.209 -1.783 2.309 1.00 0.00 C ATOM 165 NZ LYS A 12 -5.378 -2.989 2.580 1.00 0.00 N ATOM 0 H LYS A 12 -6.952 -2.709 -2.170 1.00 0.00 H new ATOM 0 HA LYS A 12 -4.417 -1.319 -2.383 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -5.481 -3.531 -0.525 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -4.144 -2.460 -0.153 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -5.532 -0.601 0.177 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -6.732 -1.153 -0.974 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -7.901 -1.646 0.971 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -7.009 -3.149 0.837 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -5.594 -0.885 2.250 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -6.938 -1.619 3.103 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -4.444 -2.695 2.930 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -5.847 -3.580 3.296 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -5.263 -3.535 1.703 1.00 0.00 H new ATOM 179 N LEU A 13 -2.616 -3.037 -2.749 1.00 0.00 N ATOM 180 CA LEU A 13 -1.617 -4.000 -3.294 1.00 0.00 C ATOM 181 C LEU A 13 -1.321 -5.094 -2.264 1.00 0.00 C ATOM 182 O LEU A 13 -0.571 -4.893 -1.328 1.00 0.00 O ATOM 183 CB LEU A 13 -0.369 -3.154 -3.557 1.00 0.00 C ATOM 184 CG LEU A 13 0.476 -3.793 -4.662 1.00 0.00 C ATOM 185 CD1 LEU A 13 -0.257 -3.691 -6.001 1.00 0.00 C ATOM 186 CD2 LEU A 13 1.814 -3.054 -4.762 1.00 0.00 C ATOM 0 H LEU A 13 -2.226 -2.167 -2.387 1.00 0.00 H new ATOM 0 HA LEU A 13 -1.969 -4.503 -4.194 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -0.659 -2.144 -3.848 1.00 0.00 H new ATOM 0 HB3 LEU A 13 0.219 -3.066 -2.644 1.00 0.00 H new ATOM 0 HG LEU A 13 0.647 -4.843 -4.424 1.00 0.00 H new ATOM 0 HD11 LEU A 13 0.349 -4.147 -6.783 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -1.213 -4.211 -5.933 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -0.430 -2.642 -6.242 1.00 0.00 H new ATOM 0 HD21 LEU A 13 2.421 -3.505 -5.548 1.00 0.00 H new ATOM 0 HD22 LEU A 13 1.634 -2.005 -4.999 1.00 0.00 H new ATOM 0 HD23 LEU A 13 2.341 -3.125 -3.811 1.00 0.00 H new ATOM 198 N SER A 14 -1.903 -6.251 -2.430 1.00 0.00 N ATOM 199 CA SER A 14 -1.651 -7.355 -1.462 1.00 0.00 C ATOM 200 C SER A 14 -0.145 -7.550 -1.271 1.00 0.00 C ATOM 201 O SER A 14 0.652 -7.110 -2.076 1.00 0.00 O ATOM 202 CB SER A 14 -2.277 -8.593 -2.101 1.00 0.00 C ATOM 203 OG SER A 14 -3.693 -8.495 -2.029 1.00 0.00 O ATOM 0 H SER A 14 -2.541 -6.478 -3.193 1.00 0.00 H new ATOM 0 HA SER A 14 -2.073 -7.150 -0.478 1.00 0.00 H new ATOM 0 HB2 SER A 14 -1.960 -8.680 -3.140 1.00 0.00 H new ATOM 0 HB3 SER A 14 -1.937 -9.492 -1.588 1.00 0.00 H new ATOM 0 HG SER A 14 -4.097 -9.288 -2.440 1.00 0.00 H new ATOM 209 N CYS A 15 0.253 -8.203 -0.214 1.00 0.00 N ATOM 210 CA CYS A 15 1.710 -8.418 0.019 1.00 0.00 C ATOM 211 C CYS A 15 1.959 -9.802 0.625 1.00 0.00 C ATOM 212 O CYS A 15 1.185 -10.289 1.425 1.00 0.00 O ATOM 213 CB CYS A 15 2.117 -7.322 1.004 1.00 0.00 C ATOM 214 SG CYS A 15 1.102 -7.445 2.498 1.00 0.00 S ATOM 0 H CYS A 15 -0.365 -8.596 0.496 1.00 0.00 H new ATOM 0 HA CYS A 15 2.284 -8.373 -0.906 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.172 -7.421 1.259 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.991 -6.341 0.546 1.00 0.00 H new ATOM 219 N VAL A 16 3.038 -10.436 0.251 1.00 0.00 N ATOM 220 CA VAL A 16 3.346 -11.786 0.807 1.00 0.00 C ATOM 221 C VAL A 16 4.617 -11.721 1.660 1.00 0.00 C ATOM 222 O VAL A 16 4.866 -12.575 2.489 1.00 0.00 O ATOM 223 CB VAL A 16 3.568 -12.679 -0.414 1.00 0.00 C ATOM 224 CG1 VAL A 16 4.838 -12.238 -1.141 1.00 0.00 C ATOM 225 CG2 VAL A 16 3.722 -14.132 0.041 1.00 0.00 C ATOM 0 H VAL A 16 3.721 -10.077 -0.417 1.00 0.00 H new ATOM 0 HA VAL A 16 2.547 -12.163 1.446 1.00 0.00 H new ATOM 0 HB VAL A 16 2.715 -12.596 -1.087 1.00 0.00 H new ATOM 0 HG11 VAL A 16 4.998 -12.874 -2.012 1.00 0.00 H new ATOM 0 HG12 VAL A 16 4.732 -11.202 -1.462 1.00 0.00 H new ATOM 0 HG13 VAL A 16 5.691 -12.324 -0.468 1.00 0.00 H new ATOM 0 HG21 VAL A 16 3.880 -14.771 -0.828 1.00 0.00 H new ATOM 0 HG22 VAL A 16 4.577 -14.214 0.712 1.00 0.00 H new ATOM 0 HG23 VAL A 16 2.819 -14.447 0.563 1.00 0.00 H new ATOM 235 N ALA A 17 5.421 -10.712 1.461 1.00 0.00 N ATOM 236 CA ALA A 17 6.677 -10.584 2.256 1.00 0.00 C ATOM 237 C ALA A 17 6.939 -9.112 2.589 1.00 0.00 C ATOM 238 O ALA A 17 6.363 -8.221 1.996 1.00 0.00 O ATOM 239 CB ALA A 17 7.778 -11.133 1.348 1.00 0.00 C ATOM 0 H ALA A 17 5.262 -9.969 0.781 1.00 0.00 H new ATOM 0 HA ALA A 17 6.626 -11.121 3.203 1.00 0.00 H new ATOM 0 HB1 ALA A 17 8.737 -11.073 1.862 1.00 0.00 H new ATOM 0 HB2 ALA A 17 7.562 -12.173 1.102 1.00 0.00 H new ATOM 0 HB3 ALA A 17 7.821 -10.545 0.431 1.00 0.00 H new ATOM 245 N ASN A 18 7.803 -8.848 3.531 1.00 0.00 N ATOM 246 CA ASN A 18 8.099 -7.432 3.897 1.00 0.00 C ATOM 247 C ASN A 18 9.060 -6.810 2.879 1.00 0.00 C ATOM 248 O ASN A 18 8.835 -5.723 2.386 1.00 0.00 O ATOM 249 CB ASN A 18 8.748 -7.508 5.279 1.00 0.00 C ATOM 250 CG ASN A 18 7.656 -7.532 6.350 1.00 0.00 C ATOM 251 OD1 ASN A 18 6.483 -7.513 6.037 1.00 0.00 O ATOM 252 ND2 ASN A 18 7.993 -7.570 7.610 1.00 0.00 N ATOM 0 H ASN A 18 8.317 -9.550 4.063 1.00 0.00 H new ATOM 0 HA ASN A 18 7.204 -6.810 3.903 1.00 0.00 H new ATOM 0 HB2 ASN A 18 9.367 -8.402 5.354 1.00 0.00 H new ATOM 0 HB3 ASN A 18 9.405 -6.652 5.432 1.00 0.00 H new ATOM 0 HD21 ASN A 18 7.271 -7.584 8.331 1.00 0.00 H new ATOM 0 HD22 ASN A 18 8.978 -7.586 7.874 1.00 0.00 H new ATOM 259 N ASN A 19 10.125 -7.491 2.554 1.00 0.00 N ATOM 260 CA ASN A 19 11.085 -6.931 1.561 1.00 0.00 C ATOM 261 C ASN A 19 10.314 -6.350 0.373 1.00 0.00 C ATOM 262 O ASN A 19 10.693 -5.350 -0.204 1.00 0.00 O ATOM 263 CB ASN A 19 11.947 -8.123 1.128 1.00 0.00 C ATOM 264 CG ASN A 19 11.188 -8.974 0.106 1.00 0.00 C ATOM 265 OD1 ASN A 19 10.865 -8.510 -0.970 1.00 0.00 O ATOM 266 ND2 ASN A 19 10.891 -10.208 0.399 1.00 0.00 N ATOM 0 H ASN A 19 10.371 -8.406 2.931 1.00 0.00 H new ATOM 0 HA ASN A 19 11.695 -6.125 1.969 1.00 0.00 H new ATOM 0 HB2 ASN A 19 12.882 -7.768 0.695 1.00 0.00 H new ATOM 0 HB3 ASN A 19 12.207 -8.729 1.996 1.00 0.00 H new ATOM 0 HD21 ASN A 19 10.387 -10.785 -0.275 1.00 0.00 H new ATOM 0 HD22 ASN A 19 11.162 -10.597 1.302 1.00 0.00 H new ATOM 273 N TYR A 20 9.227 -6.975 0.014 1.00 0.00 N ATOM 274 CA TYR A 20 8.408 -6.475 -1.126 1.00 0.00 C ATOM 275 C TYR A 20 8.082 -4.992 -0.928 1.00 0.00 C ATOM 276 O TYR A 20 8.386 -4.157 -1.758 1.00 0.00 O ATOM 277 CB TYR A 20 7.136 -7.325 -1.073 1.00 0.00 C ATOM 278 CG TYR A 20 6.166 -6.879 -2.141 1.00 0.00 C ATOM 279 CD1 TYR A 20 6.295 -7.360 -3.449 1.00 0.00 C ATOM 280 CD2 TYR A 20 5.132 -5.991 -1.820 1.00 0.00 C ATOM 281 CE1 TYR A 20 5.390 -6.954 -4.437 1.00 0.00 C ATOM 282 CE2 TYR A 20 4.226 -5.586 -2.808 1.00 0.00 C ATOM 283 CZ TYR A 20 4.356 -6.067 -4.116 1.00 0.00 C ATOM 284 OH TYR A 20 3.463 -5.670 -5.090 1.00 0.00 O ATOM 0 H TYR A 20 8.868 -7.817 0.465 1.00 0.00 H new ATOM 0 HA TYR A 20 8.919 -6.555 -2.086 1.00 0.00 H new ATOM 0 HB2 TYR A 20 7.386 -8.376 -1.215 1.00 0.00 H new ATOM 0 HB3 TYR A 20 6.672 -7.238 -0.091 1.00 0.00 H new ATOM 0 HD1 TYR A 20 7.093 -8.045 -3.696 1.00 0.00 H new ATOM 0 HD2 TYR A 20 5.033 -5.619 -0.811 1.00 0.00 H new ATOM 0 HE1 TYR A 20 5.490 -7.325 -5.446 1.00 0.00 H new ATOM 0 HE2 TYR A 20 3.427 -4.903 -2.561 1.00 0.00 H new ATOM 0 HH TYR A 20 2.556 -5.934 -4.829 1.00 0.00 H new ATOM 294 N CYS A 21 7.465 -4.663 0.172 1.00 0.00 N ATOM 295 CA CYS A 21 7.112 -3.240 0.439 1.00 0.00 C ATOM 296 C CYS A 21 8.375 -2.409 0.684 1.00 0.00 C ATOM 297 O CYS A 21 8.464 -1.264 0.288 1.00 0.00 O ATOM 298 CB CYS A 21 6.253 -3.293 1.702 1.00 0.00 C ATOM 299 SG CYS A 21 4.683 -4.116 1.332 1.00 0.00 S ATOM 0 H CYS A 21 7.189 -5.321 0.901 1.00 0.00 H new ATOM 0 HA CYS A 21 6.593 -2.776 -0.400 1.00 0.00 H new ATOM 0 HB2 CYS A 21 6.780 -3.830 2.491 1.00 0.00 H new ATOM 0 HB3 CYS A 21 6.069 -2.284 2.072 1.00 0.00 H new ATOM 304 N ASP A 22 9.349 -2.974 1.342 1.00 0.00 N ATOM 305 CA ASP A 22 10.602 -2.216 1.622 1.00 0.00 C ATOM 306 C ASP A 22 11.102 -1.506 0.359 1.00 0.00 C ATOM 307 O ASP A 22 11.152 -0.294 0.298 1.00 0.00 O ATOM 308 CB ASP A 22 11.612 -3.270 2.073 1.00 0.00 C ATOM 309 CG ASP A 22 12.846 -2.575 2.653 1.00 0.00 C ATOM 310 OD1 ASP A 22 13.512 -1.876 1.907 1.00 0.00 O ATOM 311 OD2 ASP A 22 13.103 -2.754 3.832 1.00 0.00 O ATOM 0 H ASP A 22 9.332 -3.929 1.699 1.00 0.00 H new ATOM 0 HA ASP A 22 10.448 -1.443 2.375 1.00 0.00 H new ATOM 0 HB2 ASP A 22 11.163 -3.923 2.821 1.00 0.00 H new ATOM 0 HB3 ASP A 22 11.898 -3.900 1.231 1.00 0.00 H new ATOM 316 N ASN A 23 11.486 -2.249 -0.644 1.00 0.00 N ATOM 317 CA ASN A 23 11.996 -1.607 -1.892 1.00 0.00 C ATOM 318 C ASN A 23 10.884 -0.824 -2.599 1.00 0.00 C ATOM 319 O ASN A 23 11.039 0.340 -2.908 1.00 0.00 O ATOM 320 CB ASN A 23 12.482 -2.763 -2.768 1.00 0.00 C ATOM 321 CG ASN A 23 13.611 -2.273 -3.679 1.00 0.00 C ATOM 322 OD1 ASN A 23 14.768 -2.319 -3.309 1.00 0.00 O ATOM 323 ND2 ASN A 23 13.325 -1.801 -4.863 1.00 0.00 N ATOM 0 H ASN A 23 11.469 -3.269 -0.654 1.00 0.00 H new ATOM 0 HA ASN A 23 12.791 -0.891 -1.682 1.00 0.00 H new ATOM 0 HB2 ASN A 23 12.835 -3.584 -2.143 1.00 0.00 H new ATOM 0 HB3 ASN A 23 11.658 -3.150 -3.368 1.00 0.00 H new ATOM 0 HD21 ASN A 23 14.072 -1.472 -5.475 1.00 0.00 H new ATOM 0 HD22 ASN A 23 12.355 -1.761 -5.176 1.00 0.00 H new ATOM 330 N GLN A 24 9.766 -1.446 -2.863 1.00 0.00 N ATOM 331 CA GLN A 24 8.664 -0.714 -3.556 1.00 0.00 C ATOM 332 C GLN A 24 8.362 0.595 -2.823 1.00 0.00 C ATOM 333 O GLN A 24 8.543 1.673 -3.357 1.00 0.00 O ATOM 334 CB GLN A 24 7.456 -1.654 -3.509 1.00 0.00 C ATOM 335 CG GLN A 24 6.316 -1.069 -4.350 1.00 0.00 C ATOM 336 CD GLN A 24 6.868 -0.549 -5.680 1.00 0.00 C ATOM 337 OE1 GLN A 24 7.071 -1.309 -6.607 1.00 0.00 O ATOM 338 NE2 GLN A 24 7.122 0.724 -5.813 1.00 0.00 N ATOM 0 H GLN A 24 9.568 -2.420 -2.632 1.00 0.00 H new ATOM 0 HA GLN A 24 8.925 -0.452 -4.581 1.00 0.00 H new ATOM 0 HB2 GLN A 24 7.733 -2.638 -3.888 1.00 0.00 H new ATOM 0 HB3 GLN A 24 7.128 -1.790 -2.478 1.00 0.00 H new ATOM 0 HG2 GLN A 24 5.559 -1.831 -4.533 1.00 0.00 H new ATOM 0 HG3 GLN A 24 5.829 -0.260 -3.806 1.00 0.00 H new ATOM 0 HE21 GLN A 24 6.952 1.362 -5.036 1.00 0.00 H new ATOM 0 HE22 GLN A 24 7.491 1.081 -6.694 1.00 0.00 H new ATOM 347 N CYS A 25 7.908 0.512 -1.601 1.00 0.00 N ATOM 348 CA CYS A 25 7.604 1.755 -0.838 1.00 0.00 C ATOM 349 C CYS A 25 8.724 2.777 -1.050 1.00 0.00 C ATOM 350 O CYS A 25 8.489 3.896 -1.462 1.00 0.00 O ATOM 351 CB CYS A 25 7.542 1.315 0.626 1.00 0.00 C ATOM 352 SG CYS A 25 6.117 0.224 0.871 1.00 0.00 S ATOM 0 H CYS A 25 7.735 -0.360 -1.100 1.00 0.00 H new ATOM 0 HA CYS A 25 6.674 2.227 -1.156 1.00 0.00 H new ATOM 0 HB2 CYS A 25 8.461 0.797 0.900 1.00 0.00 H new ATOM 0 HB3 CYS A 25 7.462 2.187 1.275 1.00 0.00 H new ATOM 357 N LYS A 26 9.943 2.396 -0.782 1.00 0.00 N ATOM 358 CA LYS A 26 11.081 3.340 -0.977 1.00 0.00 C ATOM 359 C LYS A 26 10.982 4.007 -2.351 1.00 0.00 C ATOM 360 O LYS A 26 11.073 5.212 -2.474 1.00 0.00 O ATOM 361 CB LYS A 26 12.337 2.469 -0.902 1.00 0.00 C ATOM 362 CG LYS A 26 13.579 3.365 -0.905 1.00 0.00 C ATOM 363 CD LYS A 26 14.538 2.918 0.201 1.00 0.00 C ATOM 364 CE LYS A 26 15.950 2.781 -0.375 1.00 0.00 C ATOM 365 NZ LYS A 26 16.446 1.470 0.128 1.00 0.00 N ATOM 0 H LYS A 26 10.201 1.472 -0.436 1.00 0.00 H new ATOM 0 HA LYS A 26 11.088 4.135 -0.232 1.00 0.00 H new ATOM 0 HB2 LYS A 26 12.317 1.860 0.002 1.00 0.00 H new ATOM 0 HB3 LYS A 26 12.368 1.783 -1.748 1.00 0.00 H new ATOM 0 HG2 LYS A 26 14.075 3.312 -1.874 1.00 0.00 H new ATOM 0 HG3 LYS A 26 13.290 4.405 -0.751 1.00 0.00 H new ATOM 0 HD2 LYS A 26 14.534 3.642 1.015 1.00 0.00 H new ATOM 0 HD3 LYS A 26 14.210 1.966 0.619 1.00 0.00 H new ATOM 0 HE2 LYS A 26 15.936 2.806 -1.465 1.00 0.00 H new ATOM 0 HE3 LYS A 26 16.592 3.598 -0.046 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 17.410 1.305 -0.225 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 16.455 1.478 1.168 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 15.820 0.710 -0.207 1.00 0.00 H new ATOM 379 N MET A 27 10.798 3.229 -3.385 1.00 0.00 N ATOM 380 CA MET A 27 10.696 3.818 -4.751 1.00 0.00 C ATOM 381 C MET A 27 9.625 4.912 -4.772 1.00 0.00 C ATOM 382 O MET A 27 9.711 5.864 -5.522 1.00 0.00 O ATOM 383 CB MET A 27 10.294 2.655 -5.660 1.00 0.00 C ATOM 384 CG MET A 27 11.304 1.514 -5.517 1.00 0.00 C ATOM 385 SD MET A 27 12.357 1.451 -6.989 1.00 0.00 S ATOM 386 CE MET A 27 11.418 0.192 -7.889 1.00 0.00 C ATOM 0 H MET A 27 10.714 2.213 -3.342 1.00 0.00 H new ATOM 0 HA MET A 27 11.630 4.278 -5.073 1.00 0.00 H new ATOM 0 HB2 MET A 27 9.296 2.305 -5.398 1.00 0.00 H new ATOM 0 HB3 MET A 27 10.253 2.989 -6.697 1.00 0.00 H new ATOM 0 HG2 MET A 27 11.914 1.664 -4.626 1.00 0.00 H new ATOM 0 HG3 MET A 27 10.782 0.566 -5.390 1.00 0.00 H new ATOM 0 HE1 MET A 27 11.900 -0.006 -8.847 1.00 0.00 H new ATOM 0 HE2 MET A 27 11.386 -0.726 -7.303 1.00 0.00 H new ATOM 0 HE3 MET A 27 10.402 0.549 -8.061 1.00 0.00 H new ATOM 396 N LYS A 28 8.618 4.782 -3.953 1.00 0.00 N ATOM 397 CA LYS A 28 7.541 5.814 -3.923 1.00 0.00 C ATOM 398 C LYS A 28 7.897 6.920 -2.925 1.00 0.00 C ATOM 399 O LYS A 28 7.031 7.548 -2.351 1.00 0.00 O ATOM 400 CB LYS A 28 6.286 5.069 -3.470 1.00 0.00 C ATOM 401 CG LYS A 28 5.797 4.161 -4.599 1.00 0.00 C ATOM 402 CD LYS A 28 4.785 4.916 -5.463 1.00 0.00 C ATOM 403 CE LYS A 28 5.390 5.190 -6.844 1.00 0.00 C ATOM 404 NZ LYS A 28 4.233 5.194 -7.788 1.00 0.00 N ATOM 0 H LYS A 28 8.493 4.006 -3.303 1.00 0.00 H new ATOM 0 HA LYS A 28 7.402 6.292 -4.893 1.00 0.00 H new ATOM 0 HB2 LYS A 28 6.503 4.477 -2.581 1.00 0.00 H new ATOM 0 HB3 LYS A 28 5.506 5.780 -3.197 1.00 0.00 H new ATOM 0 HG2 LYS A 28 6.640 3.836 -5.209 1.00 0.00 H new ATOM 0 HG3 LYS A 28 5.338 3.263 -4.185 1.00 0.00 H new ATOM 0 HD2 LYS A 28 3.871 4.331 -5.565 1.00 0.00 H new ATOM 0 HD3 LYS A 28 4.511 5.855 -4.982 1.00 0.00 H new ATOM 0 HE2 LYS A 28 5.915 6.145 -6.861 1.00 0.00 H new ATOM 0 HE3 LYS A 28 6.116 4.423 -7.115 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 4.573 5.376 -8.754 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 3.757 4.270 -7.757 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 3.562 5.939 -7.511 1.00 0.00 H new ATOM 418 N LYS A 29 9.164 7.161 -2.720 1.00 0.00 N ATOM 419 CA LYS A 29 9.586 8.229 -1.765 1.00 0.00 C ATOM 420 C LYS A 29 9.215 7.854 -0.326 1.00 0.00 C ATOM 421 O LYS A 29 9.399 8.631 0.590 1.00 0.00 O ATOM 422 CB LYS A 29 8.826 9.482 -2.201 1.00 0.00 C ATOM 423 CG LYS A 29 9.469 10.714 -1.564 1.00 0.00 C ATOM 424 CD LYS A 29 8.636 11.953 -1.896 1.00 0.00 C ATOM 425 CE LYS A 29 8.605 12.155 -3.412 1.00 0.00 C ATOM 426 NZ LYS A 29 7.848 13.422 -3.619 1.00 0.00 N ATOM 0 H LYS A 29 9.929 6.662 -3.174 1.00 0.00 H new ATOM 0 HA LYS A 29 10.666 8.377 -1.780 1.00 0.00 H new ATOM 0 HB2 LYS A 29 8.842 9.571 -3.287 1.00 0.00 H new ATOM 0 HB3 LYS A 29 7.780 9.409 -1.902 1.00 0.00 H new ATOM 0 HG2 LYS A 29 9.535 10.586 -0.484 1.00 0.00 H new ATOM 0 HG3 LYS A 29 10.487 10.838 -1.933 1.00 0.00 H new ATOM 0 HD2 LYS A 29 7.622 11.836 -1.513 1.00 0.00 H new ATOM 0 HD3 LYS A 29 9.061 12.831 -1.410 1.00 0.00 H new ATOM 0 HE2 LYS A 29 9.613 12.227 -3.821 1.00 0.00 H new ATOM 0 HE3 LYS A 29 8.117 11.318 -3.911 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 7.785 13.627 -4.637 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 6.890 13.322 -3.226 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 8.340 14.203 -3.139 1.00 0.00 H new ATOM 440 N ALA A 30 8.699 6.674 -0.113 1.00 0.00 N ATOM 441 CA ALA A 30 8.328 6.271 1.275 1.00 0.00 C ATOM 442 C ALA A 30 9.563 5.765 2.026 1.00 0.00 C ATOM 443 O ALA A 30 10.655 5.732 1.494 1.00 0.00 O ATOM 444 CB ALA A 30 7.304 5.147 1.109 1.00 0.00 C ATOM 0 H ALA A 30 8.519 5.975 -0.834 1.00 0.00 H new ATOM 0 HA ALA A 30 7.924 7.104 1.850 1.00 0.00 H new ATOM 0 HB1 ALA A 30 6.984 4.799 2.091 1.00 0.00 H new ATOM 0 HB2 ALA A 30 6.441 5.520 0.557 1.00 0.00 H new ATOM 0 HB3 ALA A 30 7.756 4.321 0.561 1.00 0.00 H new ATOM 450 N SER A 31 9.399 5.371 3.258 1.00 0.00 N ATOM 451 CA SER A 31 10.562 4.868 4.042 1.00 0.00 C ATOM 452 C SER A 31 10.153 3.643 4.864 1.00 0.00 C ATOM 453 O SER A 31 10.906 2.701 5.014 1.00 0.00 O ATOM 454 CB SER A 31 10.950 6.025 4.962 1.00 0.00 C ATOM 455 OG SER A 31 10.451 7.242 4.423 1.00 0.00 O ATOM 0 H SER A 31 8.509 5.375 3.757 1.00 0.00 H new ATOM 0 HA SER A 31 11.390 4.561 3.403 1.00 0.00 H new ATOM 0 HB2 SER A 31 10.544 5.863 5.960 1.00 0.00 H new ATOM 0 HB3 SER A 31 12.034 6.076 5.063 1.00 0.00 H new ATOM 0 HG SER A 31 10.697 7.986 5.012 1.00 0.00 H new ATOM 461 N GLY A 32 8.961 3.649 5.395 1.00 0.00 N ATOM 462 CA GLY A 32 8.501 2.485 6.205 1.00 0.00 C ATOM 463 C GLY A 32 7.653 1.561 5.331 1.00 0.00 C ATOM 464 O GLY A 32 6.441 1.650 5.311 1.00 0.00 O ATOM 0 H GLY A 32 8.286 4.408 5.303 1.00 0.00 H new ATOM 0 HA2 GLY A 32 9.359 1.942 6.602 1.00 0.00 H new ATOM 0 HA3 GLY A 32 7.919 2.830 7.060 1.00 0.00 H new ATOM 468 N GLY A 33 8.279 0.676 4.605 1.00 0.00 N ATOM 469 CA GLY A 33 7.504 -0.249 3.731 1.00 0.00 C ATOM 470 C GLY A 33 7.418 -1.628 4.390 1.00 0.00 C ATOM 471 O GLY A 33 8.412 -2.296 4.588 1.00 0.00 O ATOM 0 H GLY A 33 9.291 0.554 4.579 1.00 0.00 H new ATOM 0 HA2 GLY A 33 6.503 0.148 3.562 1.00 0.00 H new ATOM 0 HA3 GLY A 33 7.983 -0.330 2.755 1.00 0.00 H new ATOM 475 N HIS A 34 6.233 -2.059 4.728 1.00 0.00 N ATOM 476 CA HIS A 34 6.083 -3.397 5.371 1.00 0.00 C ATOM 477 C HIS A 34 4.719 -4.003 5.026 1.00 0.00 C ATOM 478 O HIS A 34 3.739 -3.302 4.860 1.00 0.00 O ATOM 479 CB HIS A 34 6.198 -3.135 6.873 1.00 0.00 C ATOM 480 CG HIS A 34 5.065 -2.255 7.325 1.00 0.00 C ATOM 481 ND1 HIS A 34 3.723 -2.497 7.486 1.00 0.00 N flip ATOM 482 CD2 HIS A 34 5.258 -0.932 7.687 1.00 0.00 C flip ATOM 483 CE1 HIS A 34 3.091 -1.342 7.939 1.00 0.00 C flip ATOM 484 NE2 HIS A 34 4.062 -0.430 8.044 1.00 0.00 N flip ATOM 0 H HIS A 34 5.364 -1.544 4.587 1.00 0.00 H new ATOM 0 HA HIS A 34 6.836 -4.106 5.027 1.00 0.00 H new ATOM 0 HB2 HIS A 34 6.178 -4.078 7.419 1.00 0.00 H new ATOM 0 HB3 HIS A 34 7.152 -2.658 7.096 1.00 0.00 H new ATOM 0 HD2 HIS A 34 6.198 -0.400 7.683 1.00 0.00 H new ATOM 0 HE1 HIS A 34 2.042 -1.211 8.158 1.00 0.00 H new ATOM 0 HE2 HIS A 34 3.914 0.530 8.357 1.00 0.00 H new ATOM 492 N CYS A 35 4.653 -5.300 4.909 1.00 0.00 N ATOM 493 CA CYS A 35 3.358 -5.957 4.566 1.00 0.00 C ATOM 494 C CYS A 35 2.516 -6.175 5.828 1.00 0.00 C ATOM 495 O CYS A 35 3.018 -6.568 6.863 1.00 0.00 O ATOM 496 CB CYS A 35 3.753 -7.299 3.947 1.00 0.00 C ATOM 497 SG CYS A 35 2.298 -8.371 3.837 1.00 0.00 S ATOM 0 H CYS A 35 5.441 -5.936 5.036 1.00 0.00 H new ATOM 0 HA CYS A 35 2.756 -5.352 3.888 1.00 0.00 H new ATOM 0 HB2 CYS A 35 4.177 -7.142 2.955 1.00 0.00 H new ATOM 0 HB3 CYS A 35 4.524 -7.777 4.552 1.00 0.00 H new ATOM 502 N TYR A 36 1.237 -5.930 5.745 1.00 0.00 N ATOM 503 CA TYR A 36 0.356 -6.130 6.931 1.00 0.00 C ATOM 504 C TYR A 36 -1.091 -6.344 6.476 1.00 0.00 C ATOM 505 O TYR A 36 -1.501 -5.862 5.439 1.00 0.00 O ATOM 506 CB TYR A 36 0.484 -4.843 7.747 1.00 0.00 C ATOM 507 CG TYR A 36 0.470 -5.179 9.219 1.00 0.00 C ATOM 508 CD1 TYR A 36 -0.747 -5.282 9.903 1.00 0.00 C ATOM 509 CD2 TYR A 36 1.675 -5.388 9.898 1.00 0.00 C ATOM 510 CE1 TYR A 36 -0.757 -5.594 11.268 1.00 0.00 C ATOM 511 CE2 TYR A 36 1.665 -5.700 11.262 1.00 0.00 C ATOM 512 CZ TYR A 36 0.448 -5.803 11.947 1.00 0.00 C ATOM 513 OH TYR A 36 0.437 -6.113 13.291 1.00 0.00 O ATOM 0 H TYR A 36 0.763 -5.599 4.905 1.00 0.00 H new ATOM 0 HA TYR A 36 0.639 -7.005 7.516 1.00 0.00 H new ATOM 0 HB2 TYR A 36 1.409 -4.326 7.489 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -0.336 -4.166 7.509 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -1.677 -5.121 9.378 1.00 0.00 H new ATOM 0 HD2 TYR A 36 2.613 -5.309 9.369 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -1.695 -5.673 11.797 1.00 0.00 H new ATOM 0 HE2 TYR A 36 2.595 -5.861 11.786 1.00 0.00 H new ATOM 0 HH TYR A 36 1.357 -6.227 13.608 1.00 0.00 H new ATOM 523 N ALA A 37 -1.864 -7.070 7.237 1.00 0.00 N ATOM 524 CA ALA A 37 -3.279 -7.319 6.839 1.00 0.00 C ATOM 525 C ALA A 37 -3.333 -7.821 5.392 1.00 0.00 C ATOM 526 O ALA A 37 -4.259 -7.534 4.659 1.00 0.00 O ATOM 527 CB ALA A 37 -3.977 -5.965 6.968 1.00 0.00 C ATOM 0 H ALA A 37 -1.577 -7.501 8.116 1.00 0.00 H new ATOM 0 HA ALA A 37 -3.757 -8.077 7.459 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -5.026 -6.069 6.691 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -3.907 -5.616 7.998 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -3.497 -5.244 6.307 1.00 0.00 H new ATOM 533 N MET A 38 -2.346 -8.568 4.979 1.00 0.00 N ATOM 534 CA MET A 38 -2.335 -9.091 3.583 1.00 0.00 C ATOM 535 C MET A 38 -2.198 -7.940 2.584 1.00 0.00 C ATOM 536 O MET A 38 -2.362 -8.116 1.392 1.00 0.00 O ATOM 537 CB MET A 38 -3.682 -9.791 3.410 1.00 0.00 C ATOM 538 CG MET A 38 -3.571 -10.845 2.308 1.00 0.00 C ATOM 539 SD MET A 38 -4.869 -12.087 2.529 1.00 0.00 S ATOM 540 CE MET A 38 -4.189 -13.326 1.400 1.00 0.00 C ATOM 0 H MET A 38 -1.545 -8.839 5.549 1.00 0.00 H new ATOM 0 HA MET A 38 -1.498 -9.766 3.405 1.00 0.00 H new ATOM 0 HB2 MET A 38 -3.983 -10.259 4.347 1.00 0.00 H new ATOM 0 HB3 MET A 38 -4.452 -9.063 3.155 1.00 0.00 H new ATOM 0 HG2 MET A 38 -3.666 -10.375 1.329 1.00 0.00 H new ATOM 0 HG3 MET A 38 -2.590 -11.319 2.341 1.00 0.00 H new ATOM 0 HE1 MET A 38 -4.843 -14.198 1.380 1.00 0.00 H new ATOM 0 HE2 MET A 38 -4.116 -12.904 0.398 1.00 0.00 H new ATOM 0 HE3 MET A 38 -3.198 -13.624 1.741 1.00 0.00 H new ATOM 550 N SER A 39 -1.898 -6.763 3.058 1.00 0.00 N ATOM 551 CA SER A 39 -1.753 -5.604 2.131 1.00 0.00 C ATOM 552 C SER A 39 -0.424 -4.886 2.375 1.00 0.00 C ATOM 553 O SER A 39 0.065 -4.821 3.486 1.00 0.00 O ATOM 554 CB SER A 39 -2.923 -4.682 2.466 1.00 0.00 C ATOM 555 OG SER A 39 -4.141 -5.403 2.334 1.00 0.00 O ATOM 0 H SER A 39 -1.747 -6.553 4.045 1.00 0.00 H new ATOM 0 HA SER A 39 -1.758 -5.913 1.086 1.00 0.00 H new ATOM 0 HB2 SER A 39 -2.821 -4.300 3.482 1.00 0.00 H new ATOM 0 HB3 SER A 39 -2.924 -3.819 1.800 1.00 0.00 H new ATOM 0 HG SER A 39 -4.279 -5.960 3.128 1.00 0.00 H new ATOM 561 N CYS A 40 0.161 -4.342 1.344 1.00 0.00 N ATOM 562 CA CYS A 40 1.457 -3.623 1.511 1.00 0.00 C ATOM 563 C CYS A 40 1.219 -2.251 2.148 1.00 0.00 C ATOM 564 O CYS A 40 0.155 -1.677 2.024 1.00 0.00 O ATOM 565 CB CYS A 40 2.006 -3.465 0.092 1.00 0.00 C ATOM 566 SG CYS A 40 3.688 -2.799 0.168 1.00 0.00 S ATOM 0 H CYS A 40 -0.202 -4.364 0.391 1.00 0.00 H new ATOM 0 HA CYS A 40 2.149 -4.161 2.159 1.00 0.00 H new ATOM 0 HB2 CYS A 40 2.007 -4.428 -0.419 1.00 0.00 H new ATOM 0 HB3 CYS A 40 1.365 -2.799 -0.486 1.00 0.00 H new ATOM 571 N TYR A 41 2.199 -1.719 2.826 1.00 0.00 N ATOM 572 CA TYR A 41 2.020 -0.382 3.462 1.00 0.00 C ATOM 573 C TYR A 41 3.331 0.403 3.425 1.00 0.00 C ATOM 574 O TYR A 41 4.370 -0.085 3.824 1.00 0.00 O ATOM 575 CB TYR A 41 1.615 -0.673 4.908 1.00 0.00 C ATOM 576 CG TYR A 41 1.251 0.621 5.598 1.00 0.00 C ATOM 577 CD1 TYR A 41 -0.063 1.100 5.534 1.00 0.00 C ATOM 578 CD2 TYR A 41 2.225 1.342 6.301 1.00 0.00 C ATOM 579 CE1 TYR A 41 -0.404 2.299 6.172 1.00 0.00 C ATOM 580 CE2 TYR A 41 1.883 2.542 6.939 1.00 0.00 C ATOM 581 CZ TYR A 41 0.569 3.020 6.874 1.00 0.00 C ATOM 582 OH TYR A 41 0.234 4.202 7.503 1.00 0.00 O ATOM 0 H TYR A 41 3.113 -2.150 2.967 1.00 0.00 H new ATOM 0 HA TYR A 41 1.273 0.219 2.944 1.00 0.00 H new ATOM 0 HB2 TYR A 41 0.769 -1.360 4.929 1.00 0.00 H new ATOM 0 HB3 TYR A 41 2.435 -1.161 5.435 1.00 0.00 H new ATOM 0 HD1 TYR A 41 -0.814 0.544 4.992 1.00 0.00 H new ATOM 0 HD2 TYR A 41 3.239 0.973 6.351 1.00 0.00 H new ATOM 0 HE1 TYR A 41 -1.418 2.668 6.122 1.00 0.00 H new ATOM 0 HE2 TYR A 41 2.634 3.098 7.481 1.00 0.00 H new ATOM 0 HH TYR A 41 0.942 4.449 8.134 1.00 0.00 H new ATOM 592 N CYS A 42 3.293 1.618 2.953 1.00 0.00 N ATOM 593 CA CYS A 42 4.540 2.432 2.899 1.00 0.00 C ATOM 594 C CYS A 42 4.395 3.668 3.789 1.00 0.00 C ATOM 595 O CYS A 42 3.337 4.264 3.879 1.00 0.00 O ATOM 596 CB CYS A 42 4.696 2.833 1.432 1.00 0.00 C ATOM 597 SG CYS A 42 4.522 1.366 0.386 1.00 0.00 S ATOM 0 H CYS A 42 2.455 2.082 2.603 1.00 0.00 H new ATOM 0 HA CYS A 42 5.410 1.882 3.257 1.00 0.00 H new ATOM 0 HB2 CYS A 42 3.944 3.575 1.164 1.00 0.00 H new ATOM 0 HB3 CYS A 42 5.670 3.294 1.271 1.00 0.00 H new ATOM 602 N GLU A 43 5.449 4.051 4.454 1.00 0.00 N ATOM 603 CA GLU A 43 5.377 5.241 5.344 1.00 0.00 C ATOM 604 C GLU A 43 6.195 6.392 4.753 1.00 0.00 C ATOM 605 O GLU A 43 7.405 6.425 4.854 1.00 0.00 O ATOM 606 CB GLU A 43 5.975 4.773 6.673 1.00 0.00 C ATOM 607 CG GLU A 43 5.845 5.882 7.718 1.00 0.00 C ATOM 608 CD GLU A 43 5.746 5.259 9.111 1.00 0.00 C ATOM 609 OE1 GLU A 43 6.399 4.254 9.337 1.00 0.00 O ATOM 610 OE2 GLU A 43 5.017 5.797 9.929 1.00 0.00 O ATOM 0 H GLU A 43 6.358 3.590 4.419 1.00 0.00 H new ATOM 0 HA GLU A 43 4.359 5.611 5.465 1.00 0.00 H new ATOM 0 HB2 GLU A 43 5.462 3.875 7.017 1.00 0.00 H new ATOM 0 HB3 GLU A 43 7.024 4.509 6.538 1.00 0.00 H new ATOM 0 HG2 GLU A 43 6.706 6.548 7.666 1.00 0.00 H new ATOM 0 HG3 GLU A 43 4.961 6.487 7.514 1.00 0.00 H new ATOM 617 N GLY A 44 5.539 7.336 4.136 1.00 0.00 N ATOM 618 CA GLY A 44 6.274 8.488 3.537 1.00 0.00 C ATOM 619 C GLY A 44 5.779 8.745 2.108 1.00 0.00 C ATOM 620 O GLY A 44 6.483 9.311 1.295 1.00 0.00 O ATOM 0 H GLY A 44 4.526 7.360 4.020 1.00 0.00 H new ATOM 0 HA2 GLY A 44 6.127 9.380 4.147 1.00 0.00 H new ATOM 0 HA3 GLY A 44 7.344 8.281 3.528 1.00 0.00 H new ATOM 624 N LEU A 45 4.576 8.345 1.793 1.00 0.00 N ATOM 625 CA LEU A 45 4.052 8.582 0.417 1.00 0.00 C ATOM 626 C LEU A 45 3.574 10.031 0.285 1.00 0.00 C ATOM 627 O LEU A 45 3.333 10.698 1.271 1.00 0.00 O ATOM 628 CB LEU A 45 2.875 7.615 0.267 1.00 0.00 C ATOM 629 CG LEU A 45 3.398 6.188 0.092 1.00 0.00 C ATOM 630 CD1 LEU A 45 2.264 5.193 0.349 1.00 0.00 C ATOM 631 CD2 LEU A 45 3.916 6.008 -1.337 1.00 0.00 C ATOM 0 H LEU A 45 3.936 7.866 2.426 1.00 0.00 H new ATOM 0 HA LEU A 45 4.810 8.421 -0.350 1.00 0.00 H new ATOM 0 HB2 LEU A 45 2.232 7.671 1.145 1.00 0.00 H new ATOM 0 HB3 LEU A 45 2.267 7.898 -0.592 1.00 0.00 H new ATOM 0 HG LEU A 45 4.207 6.009 0.800 1.00 0.00 H new ATOM 0 HD11 LEU A 45 2.637 4.176 0.224 1.00 0.00 H new ATOM 0 HD12 LEU A 45 1.891 5.321 1.365 1.00 0.00 H new ATOM 0 HD13 LEU A 45 1.455 5.372 -0.359 1.00 0.00 H new ATOM 0 HD21 LEU A 45 4.289 4.992 -1.463 1.00 0.00 H new ATOM 0 HD22 LEU A 45 3.105 6.187 -2.043 1.00 0.00 H new ATOM 0 HD23 LEU A 45 4.723 6.717 -1.523 1.00 0.00 H new ATOM 643 N PRO A 46 3.450 10.467 -0.937 1.00 0.00 N ATOM 644 CA PRO A 46 2.996 11.852 -1.210 1.00 0.00 C ATOM 645 C PRO A 46 1.498 11.986 -0.916 1.00 0.00 C ATOM 646 O PRO A 46 0.718 11.097 -1.193 1.00 0.00 O ATOM 647 CB PRO A 46 3.285 12.038 -2.696 1.00 0.00 C ATOM 648 CG PRO A 46 3.288 10.655 -3.268 1.00 0.00 C ATOM 649 CD PRO A 46 3.722 9.720 -2.168 1.00 0.00 C ATOM 0 HA PRO A 46 3.493 12.600 -0.592 1.00 0.00 H new ATOM 0 HB2 PRO A 46 2.526 12.659 -3.171 1.00 0.00 H new ATOM 0 HB3 PRO A 46 4.244 12.532 -2.852 1.00 0.00 H new ATOM 0 HG2 PRO A 46 2.296 10.387 -3.632 1.00 0.00 H new ATOM 0 HG3 PRO A 46 3.968 10.591 -4.118 1.00 0.00 H new ATOM 0 HD2 PRO A 46 3.165 8.784 -2.198 1.00 0.00 H new ATOM 0 HD3 PRO A 46 4.778 9.465 -2.255 1.00 0.00 H new ATOM 657 N GLU A 47 1.092 13.089 -0.348 1.00 0.00 N ATOM 658 CA GLU A 47 -0.352 13.279 -0.026 1.00 0.00 C ATOM 659 C GLU A 47 -1.218 13.042 -1.266 1.00 0.00 C ATOM 660 O GLU A 47 -2.341 12.589 -1.171 1.00 0.00 O ATOM 661 CB GLU A 47 -0.468 14.731 0.435 1.00 0.00 C ATOM 662 CG GLU A 47 -1.777 14.921 1.203 1.00 0.00 C ATOM 663 CD GLU A 47 -2.465 16.207 0.740 1.00 0.00 C ATOM 664 OE1 GLU A 47 -2.069 16.731 -0.289 1.00 0.00 O ATOM 665 OE2 GLU A 47 -3.375 16.647 1.422 1.00 0.00 O ATOM 0 H GLU A 47 1.699 13.868 -0.093 1.00 0.00 H new ATOM 0 HA GLU A 47 -0.695 12.577 0.734 1.00 0.00 H new ATOM 0 HB2 GLU A 47 0.379 14.991 1.070 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -0.439 15.400 -0.425 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -2.434 14.067 1.039 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -1.578 14.969 2.274 1.00 0.00 H new ATOM 672 N ASN A 48 -0.712 13.352 -2.428 1.00 0.00 N ATOM 673 CA ASN A 48 -1.521 13.149 -3.664 1.00 0.00 C ATOM 674 C ASN A 48 -1.456 11.689 -4.121 1.00 0.00 C ATOM 675 O ASN A 48 -1.959 11.338 -5.170 1.00 0.00 O ATOM 676 CB ASN A 48 -0.889 14.068 -4.710 1.00 0.00 C ATOM 677 CG ASN A 48 0.613 13.793 -4.793 1.00 0.00 C ATOM 678 OD1 ASN A 48 1.043 12.664 -4.668 1.00 0.00 O ATOM 679 ND2 ASN A 48 1.434 14.785 -5.003 1.00 0.00 N ATOM 0 H ASN A 48 0.222 13.735 -2.575 1.00 0.00 H new ATOM 0 HA ASN A 48 -2.574 13.377 -3.502 1.00 0.00 H new ATOM 0 HB2 ASN A 48 -1.354 13.903 -5.682 1.00 0.00 H new ATOM 0 HB3 ASN A 48 -1.064 15.111 -4.446 1.00 0.00 H new ATOM 0 HD21 ASN A 48 2.438 14.613 -5.062 1.00 0.00 H new ATOM 0 HD22 ASN A 48 1.072 15.733 -5.108 1.00 0.00 H new ATOM 686 N ALA A 49 -0.851 10.832 -3.346 1.00 0.00 N ATOM 687 CA ALA A 49 -0.772 9.399 -3.750 1.00 0.00 C ATOM 688 C ALA A 49 -2.137 8.733 -3.572 1.00 0.00 C ATOM 689 O ALA A 49 -2.958 9.176 -2.794 1.00 0.00 O ATOM 690 CB ALA A 49 0.255 8.771 -2.812 1.00 0.00 C ATOM 0 H ALA A 49 -0.410 11.060 -2.455 1.00 0.00 H new ATOM 0 HA ALA A 49 -0.488 9.280 -4.795 1.00 0.00 H new ATOM 0 HB1 ALA A 49 0.367 7.713 -3.050 1.00 0.00 H new ATOM 0 HB2 ALA A 49 1.214 9.274 -2.934 1.00 0.00 H new ATOM 0 HB3 ALA A 49 -0.081 8.877 -1.781 1.00 0.00 H new ATOM 696 N LYS A 50 -2.382 7.670 -4.285 1.00 0.00 N ATOM 697 CA LYS A 50 -3.693 6.973 -4.159 1.00 0.00 C ATOM 698 C LYS A 50 -3.575 5.796 -3.189 1.00 0.00 C ATOM 699 O LYS A 50 -2.960 4.789 -3.488 1.00 0.00 O ATOM 700 CB LYS A 50 -4.016 6.474 -5.568 1.00 0.00 C ATOM 701 CG LYS A 50 -5.407 5.838 -5.577 1.00 0.00 C ATOM 702 CD LYS A 50 -6.435 6.869 -6.044 1.00 0.00 C ATOM 703 CE LYS A 50 -7.783 6.181 -6.270 1.00 0.00 C ATOM 704 NZ LYS A 50 -8.499 7.051 -7.245 1.00 0.00 N ATOM 0 H LYS A 50 -1.731 7.253 -4.950 1.00 0.00 H new ATOM 0 HA LYS A 50 -4.472 7.629 -3.771 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -3.978 7.302 -6.276 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -3.270 5.747 -5.888 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -5.418 4.972 -6.238 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -5.662 5.481 -4.579 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -6.538 7.658 -5.299 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -6.098 7.343 -6.966 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -7.651 5.173 -6.663 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -8.341 6.090 -5.338 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -9.434 6.645 -7.451 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -8.616 8.002 -6.841 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -7.947 7.114 -8.124 1.00 0.00 H new ATOM 718 N VAL A 51 -4.159 5.912 -2.028 1.00 0.00 N ATOM 719 CA VAL A 51 -4.078 4.798 -1.044 1.00 0.00 C ATOM 720 C VAL A 51 -5.387 4.673 -0.266 1.00 0.00 C ATOM 721 O VAL A 51 -6.211 5.566 -0.264 1.00 0.00 O ATOM 722 CB VAL A 51 -2.949 5.181 -0.091 1.00 0.00 C ATOM 723 CG1 VAL A 51 -1.623 5.235 -0.851 1.00 0.00 C ATOM 724 CG2 VAL A 51 -3.245 6.554 0.516 1.00 0.00 C ATOM 0 H VAL A 51 -4.687 6.728 -1.720 1.00 0.00 H new ATOM 0 HA VAL A 51 -3.899 3.842 -1.536 1.00 0.00 H new ATOM 0 HB VAL A 51 -2.877 4.436 0.701 1.00 0.00 H new ATOM 0 HG11 VAL A 51 -0.821 5.509 -0.165 1.00 0.00 H new ATOM 0 HG12 VAL A 51 -1.412 4.257 -1.284 1.00 0.00 H new ATOM 0 HG13 VAL A 51 -1.689 5.977 -1.646 1.00 0.00 H new ATOM 0 HG21 VAL A 51 -2.441 6.832 1.198 1.00 0.00 H new ATOM 0 HG22 VAL A 51 -3.318 7.295 -0.280 1.00 0.00 H new ATOM 0 HG23 VAL A 51 -4.187 6.515 1.063 1.00 0.00 H new ATOM 734 N SER A 52 -5.573 3.574 0.407 1.00 0.00 N ATOM 735 CA SER A 52 -6.817 3.387 1.203 1.00 0.00 C ATOM 736 C SER A 52 -6.594 3.888 2.633 1.00 0.00 C ATOM 737 O SER A 52 -5.709 3.429 3.328 1.00 0.00 O ATOM 738 CB SER A 52 -7.073 1.882 1.190 1.00 0.00 C ATOM 739 OG SER A 52 -8.440 1.636 1.494 1.00 0.00 O ATOM 0 H SER A 52 -4.916 2.795 0.441 1.00 0.00 H new ATOM 0 HA SER A 52 -7.663 3.941 0.797 1.00 0.00 H new ATOM 0 HB2 SER A 52 -6.825 1.468 0.213 1.00 0.00 H new ATOM 0 HB3 SER A 52 -6.431 1.386 1.918 1.00 0.00 H new ATOM 0 HG SER A 52 -8.609 0.671 1.485 1.00 0.00 H new