USER MOD reduce.3.24.130724 H: found=0, std=0, add=261, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 262 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 16 TYR OH : rot -33:sc= -0.438! USER MOD Set 1.2: A 21 GLN : amide:sc= -0.983 K(o=-1.4,f=-7!) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot -94:sc= 0.192 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 GLN : amide:sc= -0.0528 K(o=-0.053,f=-2.7!) USER MOD Single : A 25 LYS NZ :NH3+ 147:sc= -0.198 (180deg=-0.867) USER MOD Single : A 26 ASN : amide:sc= -0.0595 K(o=-0.059,f=-0.61) USER MOD Single : A 29 HIS : no HD1:sc= -0.954 K(o=-0.95,f=-1.7) USER MOD Single : A 30 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 33 THR OG1 : rot 180:sc= -0.125 USER MOD Single : A 35 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 38 LYS NZ :NH3+ -142:sc= -0.0281 (180deg=-1.16) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 62 N CYS A 5 -3.112 6.310 -2.671 1.00 0.00 N ATOM 63 CA CYS A 5 -2.165 5.895 -1.639 1.00 0.00 C ATOM 64 C CYS A 5 -0.792 5.573 -2.231 1.00 0.00 C ATOM 65 O CYS A 5 0.104 5.115 -1.521 1.00 0.00 O ATOM 66 CB CYS A 5 -2.703 4.681 -0.875 1.00 0.00 C ATOM 67 SG CYS A 5 -2.514 4.796 0.935 1.00 0.00 S ATOM 0 HA CYS A 5 -2.047 6.730 -0.948 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.760 4.555 -1.112 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.189 3.787 -1.227 1.00 0.00 H new ATOM 72 N VAL A 6 -0.626 5.814 -3.531 1.00 0.00 N ATOM 73 CA VAL A 6 0.641 5.547 -4.201 1.00 0.00 C ATOM 74 C VAL A 6 1.705 6.556 -3.785 1.00 0.00 C ATOM 75 O VAL A 6 2.894 6.239 -3.747 1.00 0.00 O ATOM 76 CB VAL A 6 0.492 5.583 -5.731 1.00 0.00 C ATOM 77 CG1 VAL A 6 1.715 4.976 -6.403 1.00 0.00 C ATOM 78 CG2 VAL A 6 -0.779 4.867 -6.172 1.00 0.00 C ATOM 0 H VAL A 6 -1.353 6.193 -4.138 1.00 0.00 H new ATOM 0 HA VAL A 6 0.950 4.546 -3.899 1.00 0.00 H new ATOM 0 HB VAL A 6 0.414 6.626 -6.040 1.00 0.00 H new ATOM 0 HG11 VAL A 6 1.590 5.011 -7.485 1.00 0.00 H new ATOM 0 HG12 VAL A 6 2.603 5.542 -6.122 1.00 0.00 H new ATOM 0 HG13 VAL A 6 1.829 3.940 -6.084 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -0.861 4.907 -7.258 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -0.741 3.827 -5.849 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -1.645 5.355 -5.725 1.00 0.00 H new ATOM 88 N ASP A 7 1.270 7.773 -3.475 1.00 0.00 N ATOM 89 CA ASP A 7 2.184 8.830 -3.061 1.00 0.00 C ATOM 90 C ASP A 7 1.797 9.378 -1.692 1.00 0.00 C ATOM 91 O ASP A 7 2.009 10.554 -1.399 1.00 0.00 O ATOM 92 CB ASP A 7 2.191 9.960 -4.093 1.00 0.00 C ATOM 93 CG ASP A 7 3.523 10.681 -4.151 1.00 0.00 C ATOM 94 OD1 ASP A 7 4.545 10.018 -4.430 1.00 0.00 O ATOM 95 OD2 ASP A 7 3.545 11.908 -3.921 1.00 0.00 O ATOM 0 H ASP A 7 0.289 8.051 -3.503 1.00 0.00 H new ATOM 0 HA ASP A 7 3.185 8.404 -2.992 1.00 0.00 H new ATOM 0 HB2 ASP A 7 1.959 9.552 -5.077 1.00 0.00 H new ATOM 0 HB3 ASP A 7 1.404 10.675 -3.851 1.00 0.00 H new ATOM 100 N LYS A 8 1.227 8.515 -0.855 1.00 0.00 N ATOM 101 CA LYS A 8 0.809 8.911 0.484 1.00 0.00 C ATOM 102 C LYS A 8 1.445 8.011 1.539 1.00 0.00 C ATOM 103 O LYS A 8 2.130 8.486 2.444 1.00 0.00 O ATOM 104 CB LYS A 8 -0.715 8.856 0.600 1.00 0.00 C ATOM 105 CG LYS A 8 -1.315 10.057 1.318 1.00 0.00 C ATOM 106 CD LYS A 8 -2.289 10.816 0.429 1.00 0.00 C ATOM 107 CE LYS A 8 -2.015 12.311 0.450 1.00 0.00 C ATOM 108 NZ LYS A 8 -2.996 13.067 -0.376 1.00 0.00 N ATOM 0 H LYS A 8 1.045 7.537 -1.082 1.00 0.00 H new ATOM 0 HA LYS A 8 1.143 9.934 0.656 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -1.145 8.789 -0.399 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -0.998 7.947 1.131 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -1.830 9.723 2.219 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -0.516 10.726 1.637 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -2.214 10.446 -0.593 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -3.310 10.628 0.762 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -2.051 12.672 1.478 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -1.007 12.501 0.081 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -2.775 14.082 -0.335 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -2.944 12.741 -1.362 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -3.956 12.907 -0.008 1.00 0.00 H new ATOM 122 N SER A 9 1.213 6.708 1.415 1.00 0.00 N ATOM 123 CA SER A 9 1.763 5.740 2.357 1.00 0.00 C ATOM 124 C SER A 9 3.037 5.107 1.806 1.00 0.00 C ATOM 125 O SER A 9 3.251 5.074 0.594 1.00 0.00 O ATOM 126 CB SER A 9 0.731 4.653 2.663 1.00 0.00 C ATOM 127 OG SER A 9 0.937 4.102 3.952 1.00 0.00 O ATOM 0 H SER A 9 0.648 6.298 0.671 1.00 0.00 H new ATOM 0 HA SER A 9 2.010 6.267 3.278 1.00 0.00 H new ATOM 0 HB2 SER A 9 -0.273 5.072 2.600 1.00 0.00 H new ATOM 0 HB3 SER A 9 0.795 3.865 1.913 1.00 0.00 H new ATOM 0 HG SER A 9 1.494 3.299 3.879 1.00 0.00 H new ATOM 133 N ARG A 10 3.879 4.606 2.704 1.00 0.00 N ATOM 134 CA ARG A 10 5.131 3.976 2.310 1.00 0.00 C ATOM 135 C ARG A 10 4.921 2.498 1.999 1.00 0.00 C ATOM 136 O ARG A 10 3.905 1.912 2.373 1.00 0.00 O ATOM 137 CB ARG A 10 6.168 4.131 3.421 1.00 0.00 C ATOM 138 CG ARG A 10 7.541 3.610 3.041 1.00 0.00 C ATOM 139 CD ARG A 10 8.637 4.267 3.866 1.00 0.00 C ATOM 140 NE ARG A 10 9.961 4.049 3.290 1.00 0.00 N ATOM 141 CZ ARG A 10 11.026 4.794 3.575 1.00 0.00 C ATOM 142 NH1 ARG A 10 10.928 5.806 4.428 1.00 0.00 N ATOM 143 NH2 ARG A 10 12.193 4.527 3.005 1.00 0.00 N ATOM 0 H ARG A 10 3.715 4.625 3.711 1.00 0.00 H new ATOM 0 HA ARG A 10 5.493 4.470 1.408 1.00 0.00 H new ATOM 0 HB2 ARG A 10 6.249 5.185 3.688 1.00 0.00 H new ATOM 0 HB3 ARG A 10 5.820 3.603 4.309 1.00 0.00 H new ATOM 0 HG2 ARG A 10 7.574 2.530 3.185 1.00 0.00 H new ATOM 0 HG3 ARG A 10 7.721 3.796 1.982 1.00 0.00 H new ATOM 0 HD2 ARG A 10 8.445 5.338 3.937 1.00 0.00 H new ATOM 0 HD3 ARG A 10 8.614 3.871 4.881 1.00 0.00 H new ATOM 0 HE ARG A 10 10.076 3.280 2.630 1.00 0.00 H new ATOM 0 HH11 ARG A 10 10.033 6.016 4.869 1.00 0.00 H new ATOM 0 HH12 ARG A 10 11.748 6.373 4.642 1.00 0.00 H new ATOM 0 HH21 ARG A 10 12.274 3.751 2.348 1.00 0.00 H new ATOM 0 HH22 ARG A 10 13.010 5.098 3.223 1.00 0.00 H new ATOM 157 N CYS A 11 5.889 1.901 1.313 1.00 0.00 N ATOM 158 CA CYS A 11 5.813 0.490 0.952 1.00 0.00 C ATOM 159 C CYS A 11 7.187 -0.169 1.040 1.00 0.00 C ATOM 160 O CYS A 11 8.195 0.502 1.263 1.00 0.00 O ATOM 161 CB CYS A 11 5.254 0.336 -0.464 1.00 0.00 C ATOM 162 SG CYS A 11 4.332 -1.207 -0.735 1.00 0.00 S ATOM 0 H CYS A 11 6.736 2.372 0.995 1.00 0.00 H new ATOM 0 HA CYS A 11 5.145 -0.005 1.657 1.00 0.00 H new ATOM 0 HB2 CYS A 11 4.599 1.180 -0.678 1.00 0.00 H new ATOM 0 HB3 CYS A 11 6.078 0.384 -1.176 1.00 0.00 H new ATOM 167 N ALA A 12 7.220 -1.485 0.864 1.00 0.00 N ATOM 168 CA ALA A 12 8.467 -2.236 0.922 1.00 0.00 C ATOM 169 C ALA A 12 9.116 -2.316 -0.456 1.00 0.00 C ATOM 170 O ALA A 12 8.604 -1.758 -1.426 1.00 0.00 O ATOM 171 CB ALA A 12 8.213 -3.631 1.474 1.00 0.00 C ATOM 0 H ALA A 12 6.394 -2.055 0.679 1.00 0.00 H new ATOM 0 HA ALA A 12 9.153 -1.715 1.589 1.00 0.00 H new ATOM 0 HB1 ALA A 12 9.152 -4.183 1.513 1.00 0.00 H new ATOM 0 HB2 ALA A 12 7.795 -3.555 2.478 1.00 0.00 H new ATOM 0 HB3 ALA A 12 7.510 -4.156 0.827 1.00 0.00 H new ATOM 177 N LYS A 13 10.249 -3.009 -0.537 1.00 0.00 N ATOM 178 CA LYS A 13 10.971 -3.159 -1.791 1.00 0.00 C ATOM 179 C LYS A 13 10.053 -3.651 -2.907 1.00 0.00 C ATOM 180 O LYS A 13 10.057 -3.107 -4.010 1.00 0.00 O ATOM 181 CB LYS A 13 12.128 -4.132 -1.592 1.00 0.00 C ATOM 182 CG LYS A 13 13.352 -3.801 -2.426 1.00 0.00 C ATOM 183 CD LYS A 13 14.629 -4.262 -1.745 1.00 0.00 C ATOM 184 CE LYS A 13 14.803 -3.618 -0.377 1.00 0.00 C ATOM 185 NZ LYS A 13 14.839 -4.632 0.714 1.00 0.00 N ATOM 0 H LYS A 13 10.686 -3.477 0.257 1.00 0.00 H new ATOM 0 HA LYS A 13 11.356 -2.184 -2.088 1.00 0.00 H new ATOM 0 HB2 LYS A 13 12.408 -4.140 -0.539 1.00 0.00 H new ATOM 0 HB3 LYS A 13 11.792 -5.139 -1.840 1.00 0.00 H new ATOM 0 HG2 LYS A 13 13.267 -4.276 -3.403 1.00 0.00 H new ATOM 0 HG3 LYS A 13 13.397 -2.725 -2.597 1.00 0.00 H new ATOM 0 HD2 LYS A 13 14.612 -5.347 -1.637 1.00 0.00 H new ATOM 0 HD3 LYS A 13 15.485 -4.017 -2.374 1.00 0.00 H new ATOM 0 HE2 LYS A 13 15.726 -3.038 -0.364 1.00 0.00 H new ATOM 0 HE3 LYS A 13 13.985 -2.920 -0.197 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 14.959 -4.153 1.629 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 13.949 -5.169 0.718 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 15.635 -5.283 0.557 1.00 0.00 H new ATOM 199 N TYR A 14 9.267 -4.682 -2.616 1.00 0.00 N ATOM 200 CA TYR A 14 8.345 -5.241 -3.600 1.00 0.00 C ATOM 201 C TYR A 14 7.604 -6.446 -3.031 1.00 0.00 C ATOM 202 O TYR A 14 8.117 -7.150 -2.162 1.00 0.00 O ATOM 203 CB TYR A 14 9.086 -5.647 -4.882 1.00 0.00 C ATOM 204 CG TYR A 14 10.548 -5.990 -4.675 1.00 0.00 C ATOM 205 CD1 TYR A 14 10.964 -6.719 -3.568 1.00 0.00 C ATOM 206 CD2 TYR A 14 11.510 -5.581 -5.590 1.00 0.00 C ATOM 207 CE1 TYR A 14 12.297 -7.032 -3.379 1.00 0.00 C ATOM 208 CE2 TYR A 14 12.844 -5.891 -5.408 1.00 0.00 C ATOM 209 CZ TYR A 14 13.232 -6.615 -4.302 1.00 0.00 C ATOM 210 OH TYR A 14 14.561 -6.924 -4.117 1.00 0.00 O ATOM 0 H TYR A 14 9.249 -5.147 -1.709 1.00 0.00 H new ATOM 0 HA TYR A 14 7.620 -4.465 -3.845 1.00 0.00 H new ATOM 0 HB2 TYR A 14 8.582 -6.507 -5.322 1.00 0.00 H new ATOM 0 HB3 TYR A 14 9.014 -4.832 -5.603 1.00 0.00 H new ATOM 0 HD1 TYR A 14 10.234 -7.047 -2.843 1.00 0.00 H new ATOM 0 HD2 TYR A 14 11.210 -5.012 -6.457 1.00 0.00 H new ATOM 0 HE1 TYR A 14 12.604 -7.600 -2.513 1.00 0.00 H new ATOM 0 HE2 TYR A 14 13.579 -5.567 -6.130 1.00 0.00 H new ATOM 0 HH TYR A 14 15.088 -6.558 -4.857 1.00 0.00 H new ATOM 220 N GLY A 15 6.394 -6.677 -3.529 1.00 0.00 N ATOM 221 CA GLY A 15 5.605 -7.801 -3.060 1.00 0.00 C ATOM 222 C GLY A 15 4.268 -7.378 -2.484 1.00 0.00 C ATOM 223 O GLY A 15 3.557 -6.567 -3.077 1.00 0.00 O ATOM 0 H GLY A 15 5.946 -6.108 -4.247 1.00 0.00 H new ATOM 0 HA2 GLY A 15 5.438 -8.492 -3.886 1.00 0.00 H new ATOM 0 HA3 GLY A 15 6.168 -8.343 -2.300 1.00 0.00 H new ATOM 227 N TYR A 16 3.925 -7.933 -1.327 1.00 0.00 N ATOM 228 CA TYR A 16 2.663 -7.616 -0.669 1.00 0.00 C ATOM 229 C TYR A 16 2.893 -6.783 0.588 1.00 0.00 C ATOM 230 O TYR A 16 3.763 -7.092 1.402 1.00 0.00 O ATOM 231 CB TYR A 16 1.918 -8.902 -0.309 1.00 0.00 C ATOM 232 CG TYR A 16 0.456 -8.687 0.013 1.00 0.00 C ATOM 233 CD1 TYR A 16 0.067 -8.150 1.235 1.00 0.00 C ATOM 234 CD2 TYR A 16 -0.533 -9.022 -0.902 1.00 0.00 C ATOM 235 CE1 TYR A 16 -1.268 -7.954 1.535 1.00 0.00 C ATOM 236 CE2 TYR A 16 -1.870 -8.827 -0.610 1.00 0.00 C ATOM 237 CZ TYR A 16 -2.232 -8.294 0.609 1.00 0.00 C ATOM 238 OH TYR A 16 -3.562 -8.101 0.902 1.00 0.00 O ATOM 0 H TYR A 16 4.504 -8.606 -0.825 1.00 0.00 H new ATOM 0 HA TYR A 16 2.059 -7.031 -1.363 1.00 0.00 H new ATOM 0 HB2 TYR A 16 1.999 -9.603 -1.140 1.00 0.00 H new ATOM 0 HB3 TYR A 16 2.405 -9.366 0.548 1.00 0.00 H new ATOM 0 HD1 TYR A 16 0.820 -7.882 1.961 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -0.253 -9.442 -1.857 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -1.555 -7.537 2.489 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -2.627 -9.091 -1.333 1.00 0.00 H new ATOM 0 HH TYR A 16 -3.709 -8.236 1.861 1.00 0.00 H new ATOM 248 N TYR A 17 2.102 -5.726 0.741 1.00 0.00 N ATOM 249 CA TYR A 17 2.209 -4.847 1.899 1.00 0.00 C ATOM 250 C TYR A 17 0.829 -4.570 2.488 1.00 0.00 C ATOM 251 O TYR A 17 0.018 -3.863 1.890 1.00 0.00 O ATOM 252 CB TYR A 17 2.892 -3.533 1.507 1.00 0.00 C ATOM 253 CG TYR A 17 3.583 -2.835 2.658 1.00 0.00 C ATOM 254 CD1 TYR A 17 4.324 -3.552 3.590 1.00 0.00 C ATOM 255 CD2 TYR A 17 3.495 -1.457 2.810 1.00 0.00 C ATOM 256 CE1 TYR A 17 4.956 -2.915 4.641 1.00 0.00 C ATOM 257 CE2 TYR A 17 4.126 -0.813 3.858 1.00 0.00 C ATOM 258 CZ TYR A 17 4.855 -1.546 4.770 1.00 0.00 C ATOM 259 OH TYR A 17 5.483 -0.909 5.815 1.00 0.00 O ATOM 0 H TYR A 17 1.378 -5.457 0.075 1.00 0.00 H new ATOM 0 HA TYR A 17 2.815 -5.344 2.656 1.00 0.00 H new ATOM 0 HB2 TYR A 17 3.624 -3.734 0.725 1.00 0.00 H new ATOM 0 HB3 TYR A 17 2.147 -2.861 1.081 1.00 0.00 H new ATOM 0 HD1 TYR A 17 4.407 -4.624 3.491 1.00 0.00 H new ATOM 0 HD2 TYR A 17 2.924 -0.879 2.098 1.00 0.00 H new ATOM 0 HE1 TYR A 17 5.526 -3.487 5.358 1.00 0.00 H new ATOM 0 HE2 TYR A 17 4.048 0.259 3.962 1.00 0.00 H new ATOM 0 HH TYR A 17 5.313 0.055 5.760 1.00 0.00 H new ATOM 269 N GLN A 18 0.567 -5.142 3.660 1.00 0.00 N ATOM 270 CA GLN A 18 -0.719 -4.972 4.333 1.00 0.00 C ATOM 271 C GLN A 18 -1.144 -3.506 4.371 1.00 0.00 C ATOM 272 O GLN A 18 -2.336 -3.197 4.362 1.00 0.00 O ATOM 273 CB GLN A 18 -0.648 -5.529 5.755 1.00 0.00 C ATOM 274 CG GLN A 18 -1.970 -6.091 6.253 1.00 0.00 C ATOM 275 CD GLN A 18 -2.680 -5.150 7.208 1.00 0.00 C ATOM 276 OE1 GLN A 18 -2.445 -3.943 7.198 1.00 0.00 O ATOM 277 NE2 GLN A 18 -3.555 -5.703 8.041 1.00 0.00 N ATOM 0 H GLN A 18 1.230 -5.729 4.165 1.00 0.00 H new ATOM 0 HA GLN A 18 -1.466 -5.525 3.763 1.00 0.00 H new ATOM 0 HB2 GLN A 18 0.108 -6.313 5.792 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -0.321 -4.739 6.430 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -2.618 -6.295 5.401 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -1.791 -7.043 6.753 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -3.719 -6.709 8.014 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -4.063 -5.121 8.707 1.00 0.00 H new ATOM 286 N GLU A 19 -0.167 -2.608 4.415 1.00 0.00 N ATOM 287 CA GLU A 19 -0.451 -1.178 4.453 1.00 0.00 C ATOM 288 C GLU A 19 -1.105 -0.720 3.152 1.00 0.00 C ATOM 289 O GLU A 19 -2.092 0.016 3.167 1.00 0.00 O ATOM 290 CB GLU A 19 0.837 -0.388 4.700 1.00 0.00 C ATOM 291 CG GLU A 19 0.994 0.082 6.136 1.00 0.00 C ATOM 292 CD GLU A 19 1.473 1.517 6.233 1.00 0.00 C ATOM 293 OE1 GLU A 19 2.268 1.937 5.366 1.00 0.00 O ATOM 294 OE2 GLU A 19 1.052 2.222 7.174 1.00 0.00 O ATOM 0 H GLU A 19 0.825 -2.843 4.425 1.00 0.00 H new ATOM 0 HA GLU A 19 -1.145 -0.990 5.272 1.00 0.00 H new ATOM 0 HB2 GLU A 19 1.692 -1.010 4.434 1.00 0.00 H new ATOM 0 HB3 GLU A 19 0.855 0.478 4.039 1.00 0.00 H new ATOM 0 HG2 GLU A 19 0.038 -0.013 6.652 1.00 0.00 H new ATOM 0 HG3 GLU A 19 1.701 -0.568 6.652 1.00 0.00 H new ATOM 301 N CYS A 20 -0.546 -1.161 2.030 1.00 0.00 N ATOM 302 CA CYS A 20 -1.071 -0.796 0.721 1.00 0.00 C ATOM 303 C CYS A 20 -2.444 -1.417 0.485 1.00 0.00 C ATOM 304 O CYS A 20 -3.407 -0.716 0.172 1.00 0.00 O ATOM 305 CB CYS A 20 -0.104 -1.237 -0.379 1.00 0.00 C ATOM 306 SG CYS A 20 -0.340 -0.376 -1.968 1.00 0.00 S ATOM 0 H CYS A 20 0.271 -1.772 2.002 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.177 0.288 0.693 1.00 0.00 H new ATOM 0 HB2 CYS A 20 0.918 -1.072 -0.037 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -0.217 -2.309 -0.539 1.00 0.00 H new ATOM 311 N GLN A 21 -2.530 -2.737 0.632 1.00 0.00 N ATOM 312 CA GLN A 21 -3.788 -3.447 0.431 1.00 0.00 C ATOM 313 C GLN A 21 -4.886 -2.888 1.331 1.00 0.00 C ATOM 314 O GLN A 21 -6.063 -2.895 0.970 1.00 0.00 O ATOM 315 CB GLN A 21 -3.608 -4.942 0.691 1.00 0.00 C ATOM 316 CG GLN A 21 -3.256 -5.269 2.128 1.00 0.00 C ATOM 317 CD GLN A 21 -4.237 -6.231 2.770 1.00 0.00 C ATOM 318 OE1 GLN A 21 -3.856 -7.303 3.240 1.00 0.00 O ATOM 319 NE2 GLN A 21 -5.509 -5.851 2.792 1.00 0.00 N ATOM 0 H GLN A 21 -1.744 -3.335 0.889 1.00 0.00 H new ATOM 0 HA GLN A 21 -4.089 -3.302 -0.606 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -4.528 -5.462 0.423 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -2.824 -5.324 0.037 1.00 0.00 H new ATOM 0 HG2 GLN A 21 -2.256 -5.701 2.163 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -3.226 -4.347 2.709 1.00 0.00 H new ATOM 0 HE21 GLN A 21 -5.780 -4.953 2.391 1.00 0.00 H new ATOM 0 HE22 GLN A 21 -6.215 -6.457 3.210 1.00 0.00 H new ATOM 328 N ASP A 22 -4.492 -2.404 2.504 1.00 0.00 N ATOM 329 CA ASP A 22 -5.442 -1.842 3.457 1.00 0.00 C ATOM 330 C ASP A 22 -5.994 -0.513 2.953 1.00 0.00 C ATOM 331 O ASP A 22 -7.194 -0.257 3.034 1.00 0.00 O ATOM 332 CB ASP A 22 -4.775 -1.647 4.819 1.00 0.00 C ATOM 333 CG ASP A 22 -5.746 -1.148 5.873 1.00 0.00 C ATOM 334 OD1 ASP A 22 -6.659 -1.913 6.249 1.00 0.00 O ATOM 335 OD2 ASP A 22 -5.592 0.007 6.323 1.00 0.00 O ATOM 0 H ASP A 22 -3.521 -2.390 2.818 1.00 0.00 H new ATOM 0 HA ASP A 22 -6.270 -2.543 3.563 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -4.341 -2.592 5.147 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -3.954 -0.937 4.720 1.00 0.00 H new ATOM 340 N CYS A 23 -5.108 0.328 2.429 1.00 0.00 N ATOM 341 CA CYS A 23 -5.499 1.629 1.909 1.00 0.00 C ATOM 342 C CYS A 23 -6.525 1.489 0.792 1.00 0.00 C ATOM 343 O CYS A 23 -7.615 2.057 0.857 1.00 0.00 O ATOM 344 CB CYS A 23 -4.271 2.364 1.390 1.00 0.00 C ATOM 345 SG CYS A 23 -4.306 4.167 1.651 1.00 0.00 S ATOM 0 H CYS A 23 -4.111 0.128 2.354 1.00 0.00 H new ATOM 0 HA CYS A 23 -5.953 2.198 2.720 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -3.386 1.956 1.877 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -4.168 2.166 0.323 1.00 0.00 H new ATOM 350 N CYS A 24 -6.162 0.732 -0.236 1.00 0.00 N ATOM 351 CA CYS A 24 -7.038 0.512 -1.382 1.00 0.00 C ATOM 352 C CYS A 24 -8.401 -0.030 -0.951 1.00 0.00 C ATOM 353 O CYS A 24 -9.439 0.566 -1.247 1.00 0.00 O ATOM 354 CB CYS A 24 -6.378 -0.456 -2.365 1.00 0.00 C ATOM 355 SG CYS A 24 -7.089 -0.415 -4.041 1.00 0.00 S ATOM 0 H CYS A 24 -5.262 0.257 -0.300 1.00 0.00 H new ATOM 0 HA CYS A 24 -7.199 1.473 -1.870 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -5.315 -0.224 -2.427 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -6.461 -1.469 -1.972 1.00 0.00 H new ATOM 360 N LYS A 25 -8.393 -1.166 -0.258 1.00 0.00 N ATOM 361 CA LYS A 25 -9.624 -1.793 0.206 1.00 0.00 C ATOM 362 C LYS A 25 -10.506 -0.790 0.957 1.00 0.00 C ATOM 363 O LYS A 25 -11.696 -0.659 0.668 1.00 0.00 O ATOM 364 CB LYS A 25 -9.277 -3.007 1.085 1.00 0.00 C ATOM 365 CG LYS A 25 -10.130 -3.178 2.337 1.00 0.00 C ATOM 366 CD LYS A 25 -9.343 -3.855 3.445 1.00 0.00 C ATOM 367 CE LYS A 25 -8.828 -2.847 4.461 1.00 0.00 C ATOM 368 NZ LYS A 25 -9.934 -2.067 5.088 1.00 0.00 N ATOM 0 H LYS A 25 -7.544 -1.671 -0.006 1.00 0.00 H new ATOM 0 HA LYS A 25 -10.197 -2.136 -0.655 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -9.367 -3.909 0.480 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.232 -2.928 1.386 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -10.480 -2.204 2.678 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -11.014 -3.770 2.101 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -9.976 -4.587 3.946 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -8.503 -4.401 3.015 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -8.268 -3.369 5.237 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -8.134 -2.163 3.973 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -9.684 -1.839 6.072 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -10.083 -1.186 4.556 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -10.808 -2.631 5.074 1.00 0.00 H new ATOM 382 N ASN A 26 -9.916 -0.090 1.918 1.00 0.00 N ATOM 383 CA ASN A 26 -10.648 0.894 2.709 1.00 0.00 C ATOM 384 C ASN A 26 -11.165 2.031 1.833 1.00 0.00 C ATOM 385 O ASN A 26 -12.151 2.686 2.168 1.00 0.00 O ATOM 386 CB ASN A 26 -9.751 1.455 3.812 1.00 0.00 C ATOM 387 CG ASN A 26 -10.447 1.497 5.158 1.00 0.00 C ATOM 388 OD1 ASN A 26 -11.667 1.637 5.236 1.00 0.00 O ATOM 389 ND2 ASN A 26 -9.671 1.376 6.229 1.00 0.00 N ATOM 0 H ASN A 26 -8.932 -0.185 2.169 1.00 0.00 H new ATOM 0 HA ASN A 26 -11.505 0.393 3.160 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -8.851 0.845 3.890 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -9.431 2.461 3.540 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -10.083 1.397 7.162 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -8.663 1.262 6.118 1.00 0.00 H new ATOM 396 N ALA A 27 -10.493 2.260 0.711 1.00 0.00 N ATOM 397 CA ALA A 27 -10.886 3.319 -0.210 1.00 0.00 C ATOM 398 C ALA A 27 -12.147 2.932 -0.972 1.00 0.00 C ATOM 399 O ALA A 27 -12.973 3.781 -1.302 1.00 0.00 O ATOM 400 CB ALA A 27 -9.752 3.627 -1.176 1.00 0.00 C ATOM 0 H ALA A 27 -9.674 1.727 0.417 1.00 0.00 H new ATOM 0 HA ALA A 27 -11.102 4.216 0.370 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -10.060 4.420 -1.858 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -8.875 3.951 -0.616 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -9.508 2.732 -1.748 1.00 0.00 H new ATOM 406 N GLY A 28 -12.285 1.640 -1.245 1.00 0.00 N ATOM 407 CA GLY A 28 -13.442 1.154 -1.963 1.00 0.00 C ATOM 408 C GLY A 28 -13.087 0.104 -2.997 1.00 0.00 C ATOM 409 O GLY A 28 -13.710 0.033 -4.057 1.00 0.00 O ATOM 0 H GLY A 28 -11.613 0.920 -0.980 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -14.155 0.734 -1.254 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -13.937 1.991 -2.455 1.00 0.00 H new ATOM 413 N HIS A 29 -12.084 -0.712 -2.692 1.00 0.00 N ATOM 414 CA HIS A 29 -11.648 -1.758 -3.605 1.00 0.00 C ATOM 415 C HIS A 29 -11.317 -3.039 -2.837 1.00 0.00 C ATOM 416 O HIS A 29 -11.870 -3.286 -1.764 1.00 0.00 O ATOM 417 CB HIS A 29 -10.440 -1.276 -4.411 1.00 0.00 C ATOM 418 CG HIS A 29 -10.645 0.063 -5.052 1.00 0.00 C ATOM 419 ND1 HIS A 29 -11.696 0.337 -5.901 1.00 0.00 N ATOM 420 CD2 HIS A 29 -9.926 1.209 -4.964 1.00 0.00 C ATOM 421 CE1 HIS A 29 -11.615 1.591 -6.309 1.00 0.00 C ATOM 422 NE2 HIS A 29 -10.551 2.141 -5.755 1.00 0.00 N ATOM 0 H HIS A 29 -11.559 -0.668 -1.819 1.00 0.00 H new ATOM 0 HA HIS A 29 -12.459 -1.984 -4.297 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -9.571 -1.226 -3.754 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -10.213 -2.010 -5.185 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -9.030 1.360 -4.381 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -12.303 2.082 -6.981 1.00 0.00 H new ATOM 0 HE2 HIS A 29 -10.243 3.104 -5.892 1.00 0.00 H new ATOM 431 N ASN A 30 -10.421 -3.855 -3.386 1.00 0.00 N ATOM 432 CA ASN A 30 -10.031 -5.104 -2.744 1.00 0.00 C ATOM 433 C ASN A 30 -8.646 -4.987 -2.116 1.00 0.00 C ATOM 434 O ASN A 30 -8.452 -5.332 -0.950 1.00 0.00 O ATOM 435 CB ASN A 30 -10.051 -6.249 -3.761 1.00 0.00 C ATOM 436 CG ASN A 30 -10.848 -7.443 -3.272 1.00 0.00 C ATOM 437 OD1 ASN A 30 -11.785 -7.891 -3.932 1.00 0.00 O ATOM 438 ND2 ASN A 30 -10.477 -7.964 -2.108 1.00 0.00 N ATOM 0 H ASN A 30 -9.952 -3.673 -4.273 1.00 0.00 H new ATOM 0 HA ASN A 30 -10.749 -5.317 -1.952 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -10.476 -5.891 -4.699 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -9.028 -6.561 -3.973 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -10.975 -8.768 -1.727 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -9.694 -7.560 -1.595 1.00 0.00 H new ATOM 445 N GLY A 31 -7.685 -4.500 -2.895 1.00 0.00 N ATOM 446 CA GLY A 31 -6.333 -4.350 -2.392 1.00 0.00 C ATOM 447 C GLY A 31 -5.395 -3.765 -3.427 1.00 0.00 C ATOM 448 O GLY A 31 -5.821 -3.022 -4.311 1.00 0.00 O ATOM 0 H GLY A 31 -7.818 -4.207 -3.863 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -6.345 -3.708 -1.512 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -5.957 -5.322 -2.072 1.00 0.00 H new ATOM 452 N GLY A 32 -4.114 -4.098 -3.316 1.00 0.00 N ATOM 453 CA GLY A 32 -3.133 -3.589 -4.255 1.00 0.00 C ATOM 454 C GLY A 32 -1.831 -4.366 -4.215 1.00 0.00 C ATOM 455 O GLY A 32 -1.753 -5.430 -3.602 1.00 0.00 O ATOM 0 H GLY A 32 -3.738 -4.711 -2.593 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -3.545 -3.629 -5.263 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -2.933 -2.541 -4.034 1.00 0.00 H new ATOM 459 N THR A 33 -0.807 -3.831 -4.872 1.00 0.00 N ATOM 460 CA THR A 33 0.498 -4.480 -4.910 1.00 0.00 C ATOM 461 C THR A 33 1.615 -3.480 -4.624 1.00 0.00 C ATOM 462 O THR A 33 1.432 -2.269 -4.765 1.00 0.00 O ATOM 463 CB THR A 33 0.724 -5.137 -6.273 1.00 0.00 C ATOM 464 OG1 THR A 33 2.051 -5.620 -6.382 1.00 0.00 O ATOM 465 CG2 THR A 33 0.478 -4.203 -7.438 1.00 0.00 C ATOM 0 H THR A 33 -0.856 -2.951 -5.385 1.00 0.00 H new ATOM 0 HA THR A 33 0.516 -5.247 -4.136 1.00 0.00 H new ATOM 0 HB THR A 33 0.001 -5.951 -6.324 1.00 0.00 H new ATOM 0 HG1 THR A 33 2.176 -6.038 -7.259 1.00 0.00 H new ATOM 0 HG21 THR A 33 0.656 -4.733 -8.373 1.00 0.00 H new ATOM 0 HG22 THR A 33 -0.553 -3.852 -7.411 1.00 0.00 H new ATOM 0 HG23 THR A 33 1.154 -3.350 -7.370 1.00 0.00 H new ATOM 473 N CYS A 34 2.771 -3.997 -4.220 1.00 0.00 N ATOM 474 CA CYS A 34 3.922 -3.157 -3.911 1.00 0.00 C ATOM 475 C CYS A 34 4.963 -3.234 -5.023 1.00 0.00 C ATOM 476 O CYS A 34 5.383 -4.322 -5.419 1.00 0.00 O ATOM 477 CB CYS A 34 4.546 -3.584 -2.583 1.00 0.00 C ATOM 478 SG CYS A 34 5.617 -2.326 -1.830 1.00 0.00 S ATOM 0 H CYS A 34 2.935 -4.996 -4.099 1.00 0.00 H new ATOM 0 HA CYS A 34 3.579 -2.126 -3.829 1.00 0.00 H new ATOM 0 HB2 CYS A 34 3.749 -3.834 -1.883 1.00 0.00 H new ATOM 0 HB3 CYS A 34 5.127 -4.493 -2.742 1.00 0.00 H new ATOM 483 N MET A 35 5.371 -2.072 -5.526 1.00 0.00 N ATOM 484 CA MET A 35 6.357 -2.006 -6.598 1.00 0.00 C ATOM 485 C MET A 35 7.446 -0.980 -6.293 1.00 0.00 C ATOM 486 O MET A 35 7.263 0.216 -6.514 1.00 0.00 O ATOM 487 CB MET A 35 5.669 -1.655 -7.920 1.00 0.00 C ATOM 488 CG MET A 35 5.622 -2.810 -8.908 1.00 0.00 C ATOM 489 SD MET A 35 7.141 -2.963 -9.869 1.00 0.00 S ATOM 490 CE MET A 35 6.830 -4.490 -10.751 1.00 0.00 C ATOM 0 H MET A 35 5.033 -1.164 -5.208 1.00 0.00 H new ATOM 0 HA MET A 35 6.829 -2.985 -6.680 1.00 0.00 H new ATOM 0 HB2 MET A 35 4.652 -1.323 -7.713 1.00 0.00 H new ATOM 0 HB3 MET A 35 6.191 -0.816 -8.380 1.00 0.00 H new ATOM 0 HG2 MET A 35 5.444 -3.739 -8.367 1.00 0.00 H new ATOM 0 HG3 MET A 35 4.780 -2.669 -9.586 1.00 0.00 H new ATOM 0 HE1 MET A 35 7.682 -4.721 -11.390 1.00 0.00 H new ATOM 0 HE2 MET A 35 6.683 -5.300 -10.036 1.00 0.00 H new ATOM 0 HE3 MET A 35 5.935 -4.380 -11.364 1.00 0.00 H new ATOM 500 N PHE A 36 8.585 -1.453 -5.799 1.00 0.00 N ATOM 501 CA PHE A 36 9.705 -0.575 -5.481 1.00 0.00 C ATOM 502 C PHE A 36 9.255 0.612 -4.630 1.00 0.00 C ATOM 503 O PHE A 36 9.380 1.768 -5.038 1.00 0.00 O ATOM 504 CB PHE A 36 10.362 -0.088 -6.774 1.00 0.00 C ATOM 505 CG PHE A 36 11.459 0.918 -6.563 1.00 0.00 C ATOM 506 CD1 PHE A 36 12.312 0.813 -5.479 1.00 0.00 C ATOM 507 CD2 PHE A 36 11.636 1.967 -7.452 1.00 0.00 C ATOM 508 CE1 PHE A 36 13.323 1.734 -5.282 1.00 0.00 C ATOM 509 CE2 PHE A 36 12.645 2.892 -7.261 1.00 0.00 C ATOM 510 CZ PHE A 36 13.489 2.775 -6.174 1.00 0.00 C ATOM 0 H PHE A 36 8.757 -2.440 -5.610 1.00 0.00 H new ATOM 0 HA PHE A 36 10.432 -1.141 -4.899 1.00 0.00 H new ATOM 0 HB2 PHE A 36 10.769 -0.947 -7.308 1.00 0.00 H new ATOM 0 HB3 PHE A 36 9.598 0.353 -7.414 1.00 0.00 H new ATOM 0 HD1 PHE A 36 12.186 0.001 -4.778 1.00 0.00 H new ATOM 0 HD2 PHE A 36 10.978 2.062 -8.303 1.00 0.00 H new ATOM 0 HE1 PHE A 36 13.982 1.640 -4.432 1.00 0.00 H new ATOM 0 HE2 PHE A 36 12.773 3.705 -7.960 1.00 0.00 H new ATOM 0 HZ PHE A 36 14.278 3.497 -6.022 1.00 0.00 H new ATOM 520 N PHE A 37 8.740 0.318 -3.441 1.00 0.00 N ATOM 521 CA PHE A 37 8.282 1.354 -2.523 1.00 0.00 C ATOM 522 C PHE A 37 7.065 2.099 -3.068 1.00 0.00 C ATOM 523 O PHE A 37 6.716 3.172 -2.577 1.00 0.00 O ATOM 524 CB PHE A 37 9.420 2.334 -2.229 1.00 0.00 C ATOM 525 CG PHE A 37 10.717 1.649 -1.892 1.00 0.00 C ATOM 526 CD1 PHE A 37 10.720 0.471 -1.162 1.00 0.00 C ATOM 527 CD2 PHE A 37 11.928 2.178 -2.308 1.00 0.00 C ATOM 528 CE1 PHE A 37 11.905 -0.167 -0.853 1.00 0.00 C ATOM 529 CE2 PHE A 37 13.118 1.543 -1.999 1.00 0.00 C ATOM 530 CZ PHE A 37 13.105 0.369 -1.272 1.00 0.00 C ATOM 0 H PHE A 37 8.629 -0.633 -3.090 1.00 0.00 H new ATOM 0 HA PHE A 37 7.978 0.867 -1.597 1.00 0.00 H new ATOM 0 HB2 PHE A 37 9.570 2.977 -3.096 1.00 0.00 H new ATOM 0 HB3 PHE A 37 9.131 2.979 -1.400 1.00 0.00 H new ATOM 0 HD1 PHE A 37 9.784 0.047 -0.831 1.00 0.00 H new ATOM 0 HD2 PHE A 37 11.943 3.095 -2.879 1.00 0.00 H new ATOM 0 HE1 PHE A 37 11.892 -1.085 -0.284 1.00 0.00 H new ATOM 0 HE2 PHE A 37 14.057 1.965 -2.326 1.00 0.00 H new ATOM 0 HZ PHE A 37 14.033 -0.129 -1.032 1.00 0.00 H new ATOM 540 N LYS A 38 6.410 1.521 -4.072 1.00 0.00 N ATOM 541 CA LYS A 38 5.223 2.135 -4.657 1.00 0.00 C ATOM 542 C LYS A 38 3.969 1.399 -4.198 1.00 0.00 C ATOM 543 O LYS A 38 3.955 0.170 -4.117 1.00 0.00 O ATOM 544 CB LYS A 38 5.302 2.130 -6.185 1.00 0.00 C ATOM 545 CG LYS A 38 6.537 2.829 -6.734 1.00 0.00 C ATOM 546 CD LYS A 38 6.190 4.172 -7.358 1.00 0.00 C ATOM 547 CE LYS A 38 6.391 5.314 -6.376 1.00 0.00 C ATOM 548 NZ LYS A 38 5.196 6.198 -6.300 1.00 0.00 N ATOM 0 H LYS A 38 6.680 0.633 -4.495 1.00 0.00 H new ATOM 0 HA LYS A 38 5.174 3.170 -4.318 1.00 0.00 H new ATOM 0 HB2 LYS A 38 5.292 1.099 -6.537 1.00 0.00 H new ATOM 0 HB3 LYS A 38 4.412 2.613 -6.588 1.00 0.00 H new ATOM 0 HG2 LYS A 38 7.259 2.976 -5.931 1.00 0.00 H new ATOM 0 HG3 LYS A 38 7.014 2.193 -7.480 1.00 0.00 H new ATOM 0 HD2 LYS A 38 6.811 4.336 -8.239 1.00 0.00 H new ATOM 0 HD3 LYS A 38 5.154 4.160 -7.696 1.00 0.00 H new ATOM 0 HE2 LYS A 38 6.606 4.909 -5.387 1.00 0.00 H new ATOM 0 HE3 LYS A 38 7.259 5.902 -6.675 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 5.502 7.187 -6.204 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 4.631 6.093 -7.167 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 4.619 5.932 -5.476 1.00 0.00 H new ATOM 562 N CYS A 39 2.922 2.154 -3.891 1.00 0.00 N ATOM 563 CA CYS A 39 1.670 1.568 -3.430 1.00 0.00 C ATOM 564 C CYS A 39 0.574 1.710 -4.480 1.00 0.00 C ATOM 565 O CYS A 39 -0.091 2.742 -4.562 1.00 0.00 O ATOM 566 CB CYS A 39 1.228 2.224 -2.122 1.00 0.00 C ATOM 567 SG CYS A 39 -0.349 1.591 -1.462 1.00 0.00 S ATOM 0 H CYS A 39 2.915 3.172 -3.953 1.00 0.00 H new ATOM 0 HA CYS A 39 1.841 0.505 -3.258 1.00 0.00 H new ATOM 0 HB2 CYS A 39 2.007 2.077 -1.374 1.00 0.00 H new ATOM 0 HB3 CYS A 39 1.137 3.299 -2.280 1.00 0.00 H new ATOM 572 N LYS A 40 0.383 0.662 -5.274 1.00 0.00 N ATOM 573 CA LYS A 40 -0.642 0.669 -6.310 1.00 0.00 C ATOM 574 C LYS A 40 -1.792 -0.251 -5.919 1.00 0.00 C ATOM 575 O LYS A 40 -1.653 -1.076 -5.020 1.00 0.00 O ATOM 576 CB LYS A 40 -0.048 0.229 -7.650 1.00 0.00 C ATOM 577 CG LYS A 40 -0.755 0.828 -8.854 1.00 0.00 C ATOM 578 CD LYS A 40 -0.053 0.460 -10.152 1.00 0.00 C ATOM 579 CE LYS A 40 -0.437 -0.935 -10.621 1.00 0.00 C ATOM 580 NZ LYS A 40 -1.081 -0.912 -11.962 1.00 0.00 N ATOM 0 H LYS A 40 0.924 -0.201 -5.220 1.00 0.00 H new ATOM 0 HA LYS A 40 -1.024 1.685 -6.414 1.00 0.00 H new ATOM 0 HB2 LYS A 40 1.005 0.509 -7.681 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -0.091 -0.858 -7.718 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -1.786 0.476 -8.884 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -0.791 1.913 -8.754 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -0.309 1.187 -10.923 1.00 0.00 H new ATOM 0 HD3 LYS A 40 1.026 0.512 -10.010 1.00 0.00 H new ATOM 0 HE2 LYS A 40 0.453 -1.564 -10.656 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -1.118 -1.386 -9.899 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -1.327 -1.882 -12.245 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -1.944 -0.333 -11.923 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -0.422 -0.505 -12.656 1.00 0.00 H new ATOM 594 N CYS A 41 -2.927 -0.102 -6.592 1.00 0.00 N ATOM 595 CA CYS A 41 -4.093 -0.919 -6.304 1.00 0.00 C ATOM 596 C CYS A 41 -4.124 -2.157 -7.192 1.00 0.00 C ATOM 597 O CYS A 41 -3.178 -2.432 -7.928 1.00 0.00 O ATOM 598 CB CYS A 41 -5.362 -0.100 -6.512 1.00 0.00 C ATOM 599 SG CYS A 41 -5.878 0.860 -5.052 1.00 0.00 S ATOM 0 H CYS A 41 -3.062 0.578 -7.340 1.00 0.00 H new ATOM 0 HA CYS A 41 -4.036 -1.244 -5.265 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -5.207 0.584 -7.347 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -6.172 -0.772 -6.796 1.00 0.00 H new ATOM 604 N ALA A 42 -5.222 -2.898 -7.112 1.00 0.00 N ATOM 605 CA ALA A 42 -5.385 -4.110 -7.907 1.00 0.00 C ATOM 606 C ALA A 42 -6.779 -4.180 -8.520 1.00 0.00 C ATOM 607 O ALA A 42 -6.877 -4.431 -9.740 1.00 0.00 O ATOM 608 CB ALA A 42 -5.120 -5.340 -7.051 1.00 0.00 C ATOM 609 OXT ALA A 42 -7.763 -3.986 -7.775 1.00 1.00 O ATOM 0 H ALA A 42 -6.013 -2.682 -6.505 1.00 0.00 H new ATOM 0 HA ALA A 42 -4.660 -4.083 -8.721 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -5.245 -6.238 -7.656 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -4.102 -5.302 -6.664 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -5.823 -5.362 -6.219 1.00 0.00 H new