USER MOD reduce.3.24.130724 H: found=0, std=0, add=261, rem=0, adj=5 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 -31:sc= 0.72 USER MOD Set 1.2: A 21 GLN : amide:sc= 0.406 K(o=1.1,f=-5.7!) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 TYR OH : rot 150:sc= -0.0154 USER MOD Single : A 17 TYR OH : rot -151:sc= 0.0452 USER MOD Single : A 18 GLN : amide:sc= -0.0102 K(o=-0.01,f=-0.59) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 29 HIS : no HD1:sc= -0.693 X(o=-0.69,f=-0.99) USER MOD Single : A 30 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 33 THR OG1 : rot 180:sc= -0.204 USER MOD Single : A 35 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 62 N CYS A 5 -3.242 6.703 -2.453 1.00 0.00 N ATOM 63 CA CYS A 5 -2.368 6.064 -1.478 1.00 0.00 C ATOM 64 C CYS A 5 -0.963 5.871 -2.045 1.00 0.00 C ATOM 65 O CYS A 5 0.013 5.797 -1.298 1.00 0.00 O ATOM 66 CB CYS A 5 -2.946 4.714 -1.049 1.00 0.00 C ATOM 67 SG CYS A 5 -4.528 4.835 -0.153 1.00 0.00 S ATOM 0 HA CYS A 5 -2.302 6.717 -0.608 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.088 4.094 -1.934 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.220 4.204 -0.416 1.00 0.00 H new ATOM 72 N VAL A 6 -0.867 5.790 -3.370 1.00 0.00 N ATOM 73 CA VAL A 6 0.420 5.606 -4.036 1.00 0.00 C ATOM 74 C VAL A 6 1.430 6.660 -3.593 1.00 0.00 C ATOM 75 O VAL A 6 2.596 6.349 -3.344 1.00 0.00 O ATOM 76 CB VAL A 6 0.277 5.665 -5.565 1.00 0.00 C ATOM 77 CG1 VAL A 6 1.558 5.196 -6.239 1.00 0.00 C ATOM 78 CG2 VAL A 6 -0.916 4.840 -6.031 1.00 0.00 C ATOM 0 H VAL A 6 -1.664 5.849 -4.003 1.00 0.00 H new ATOM 0 HA VAL A 6 0.780 4.618 -3.749 1.00 0.00 H new ATOM 0 HB VAL A 6 0.100 6.701 -5.852 1.00 0.00 H new ATOM 0 HG11 VAL A 6 1.438 5.244 -7.321 1.00 0.00 H new ATOM 0 HG12 VAL A 6 2.385 5.838 -5.936 1.00 0.00 H new ATOM 0 HG13 VAL A 6 1.770 4.169 -5.943 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -0.996 4.897 -7.117 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -0.779 3.801 -5.732 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -1.827 5.231 -5.579 1.00 0.00 H new ATOM 88 N ASP A 7 0.978 7.905 -3.497 1.00 0.00 N ATOM 89 CA ASP A 7 1.845 9.003 -3.084 1.00 0.00 C ATOM 90 C ASP A 7 1.536 9.437 -1.654 1.00 0.00 C ATOM 91 O ASP A 7 1.781 10.583 -1.278 1.00 0.00 O ATOM 92 CB ASP A 7 1.686 10.191 -4.034 1.00 0.00 C ATOM 93 CG ASP A 7 2.918 11.074 -4.064 1.00 0.00 C ATOM 94 OD1 ASP A 7 3.895 10.706 -4.749 1.00 0.00 O ATOM 95 OD2 ASP A 7 2.904 12.134 -3.404 1.00 0.00 O ATOM 0 H ASP A 7 0.017 8.180 -3.699 1.00 0.00 H new ATOM 0 HA ASP A 7 2.876 8.650 -3.122 1.00 0.00 H new ATOM 0 HB2 ASP A 7 1.480 9.824 -5.040 1.00 0.00 H new ATOM 0 HB3 ASP A 7 0.824 10.784 -3.729 1.00 0.00 H new ATOM 100 N LYS A 8 0.995 8.516 -0.861 1.00 0.00 N ATOM 101 CA LYS A 8 0.653 8.808 0.525 1.00 0.00 C ATOM 102 C LYS A 8 1.186 7.722 1.455 1.00 0.00 C ATOM 103 O LYS A 8 1.891 8.010 2.421 1.00 0.00 O ATOM 104 CB LYS A 8 -0.863 8.931 0.679 1.00 0.00 C ATOM 105 CG LYS A 8 -1.290 10.053 1.611 1.00 0.00 C ATOM 106 CD LYS A 8 -0.854 11.413 1.086 1.00 0.00 C ATOM 107 CE LYS A 8 -2.016 12.170 0.465 1.00 0.00 C ATOM 108 NZ LYS A 8 -2.779 12.947 1.482 1.00 0.00 N ATOM 0 H LYS A 8 0.785 7.562 -1.156 1.00 0.00 H new ATOM 0 HA LYS A 8 1.117 9.755 0.799 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -1.307 9.096 -0.302 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -1.260 7.987 1.054 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -2.374 10.038 1.728 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -0.861 9.889 2.599 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -0.430 12.000 1.901 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -0.066 11.282 0.344 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -1.640 12.847 -0.302 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -2.684 11.466 -0.031 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -3.563 13.449 1.019 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -3.160 12.299 2.201 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -2.148 13.636 1.938 1.00 0.00 H new ATOM 122 N SER A 9 0.841 6.473 1.156 1.00 0.00 N ATOM 123 CA SER A 9 1.284 5.343 1.964 1.00 0.00 C ATOM 124 C SER A 9 2.539 4.711 1.372 1.00 0.00 C ATOM 125 O SER A 9 2.554 4.308 0.211 1.00 0.00 O ATOM 126 CB SER A 9 0.172 4.298 2.067 1.00 0.00 C ATOM 127 OG SER A 9 0.521 3.271 2.979 1.00 0.00 O ATOM 0 H SER A 9 0.256 6.219 0.360 1.00 0.00 H new ATOM 0 HA SER A 9 1.521 5.711 2.962 1.00 0.00 H new ATOM 0 HB2 SER A 9 -0.753 4.777 2.390 1.00 0.00 H new ATOM 0 HB3 SER A 9 -0.018 3.867 1.084 1.00 0.00 H new ATOM 0 HG SER A 9 -0.207 2.616 3.028 1.00 0.00 H new ATOM 133 N ARG A 10 3.591 4.629 2.181 1.00 0.00 N ATOM 134 CA ARG A 10 4.852 4.044 1.736 1.00 0.00 C ATOM 135 C ARG A 10 4.682 2.560 1.425 1.00 0.00 C ATOM 136 O ARG A 10 3.562 2.067 1.296 1.00 0.00 O ATOM 137 CB ARG A 10 5.934 4.239 2.801 1.00 0.00 C ATOM 138 CG ARG A 10 7.279 4.660 2.230 1.00 0.00 C ATOM 139 CD ARG A 10 8.394 4.495 3.250 1.00 0.00 C ATOM 140 NE ARG A 10 9.716 4.532 2.628 1.00 0.00 N ATOM 141 CZ ARG A 10 10.277 5.637 2.142 1.00 0.00 C ATOM 142 NH1 ARG A 10 9.636 6.798 2.205 1.00 0.00 N ATOM 143 NH2 ARG A 10 11.482 5.581 1.593 1.00 0.00 N ATOM 0 H ARG A 10 3.596 4.959 3.146 1.00 0.00 H new ATOM 0 HA ARG A 10 5.160 4.553 0.823 1.00 0.00 H new ATOM 0 HB2 ARG A 10 5.599 4.992 3.514 1.00 0.00 H new ATOM 0 HB3 ARG A 10 6.059 3.309 3.355 1.00 0.00 H new ATOM 0 HG2 ARG A 10 7.503 4.064 1.345 1.00 0.00 H new ATOM 0 HG3 ARG A 10 7.229 5.700 1.909 1.00 0.00 H new ATOM 0 HD2 ARG A 10 8.322 5.286 3.996 1.00 0.00 H new ATOM 0 HD3 ARG A 10 8.267 3.549 3.776 1.00 0.00 H new ATOM 0 HE ARG A 10 10.240 3.659 2.562 1.00 0.00 H new ATOM 0 HH11 ARG A 10 8.709 6.846 2.627 1.00 0.00 H new ATOM 0 HH12 ARG A 10 10.071 7.642 1.831 1.00 0.00 H new ATOM 0 HH21 ARG A 10 11.979 4.692 1.543 1.00 0.00 H new ATOM 0 HH22 ARG A 10 11.912 6.427 1.220 1.00 0.00 H new ATOM 157 N CYS A 11 5.802 1.853 1.306 1.00 0.00 N ATOM 158 CA CYS A 11 5.778 0.428 1.008 1.00 0.00 C ATOM 159 C CYS A 11 7.191 -0.148 1.007 1.00 0.00 C ATOM 160 O CYS A 11 8.171 0.589 1.110 1.00 0.00 O ATOM 161 CB CYS A 11 5.116 0.185 -0.351 1.00 0.00 C ATOM 162 SG CYS A 11 4.329 -1.446 -0.521 1.00 0.00 S ATOM 0 H CYS A 11 6.737 2.246 1.412 1.00 0.00 H new ATOM 0 HA CYS A 11 5.199 -0.074 1.783 1.00 0.00 H new ATOM 0 HB2 CYS A 11 4.365 0.957 -0.519 1.00 0.00 H new ATOM 0 HB3 CYS A 11 5.867 0.296 -1.133 1.00 0.00 H new ATOM 167 N ALA A 12 7.291 -1.468 0.888 1.00 0.00 N ATOM 168 CA ALA A 12 8.582 -2.140 0.870 1.00 0.00 C ATOM 169 C ALA A 12 9.119 -2.246 -0.554 1.00 0.00 C ATOM 170 O ALA A 12 8.493 -1.763 -1.498 1.00 0.00 O ATOM 171 CB ALA A 12 8.463 -3.521 1.498 1.00 0.00 C ATOM 0 H ALA A 12 6.490 -2.094 0.802 1.00 0.00 H new ATOM 0 HA ALA A 12 9.287 -1.548 1.454 1.00 0.00 H new ATOM 0 HB1 ALA A 12 9.435 -4.014 1.479 1.00 0.00 H new ATOM 0 HB2 ALA A 12 8.126 -3.424 2.530 1.00 0.00 H new ATOM 0 HB3 ALA A 12 7.743 -4.116 0.936 1.00 0.00 H new ATOM 177 N LYS A 13 10.283 -2.872 -0.703 1.00 0.00 N ATOM 178 CA LYS A 13 10.907 -3.033 -2.015 1.00 0.00 C ATOM 179 C LYS A 13 9.901 -3.523 -3.055 1.00 0.00 C ATOM 180 O LYS A 13 9.804 -2.966 -4.147 1.00 0.00 O ATOM 181 CB LYS A 13 12.085 -4.004 -1.925 1.00 0.00 C ATOM 182 CG LYS A 13 13.121 -3.808 -3.021 1.00 0.00 C ATOM 183 CD LYS A 13 14.298 -4.754 -2.849 1.00 0.00 C ATOM 184 CE LYS A 13 15.345 -4.546 -3.931 1.00 0.00 C ATOM 185 NZ LYS A 13 16.729 -4.638 -3.390 1.00 0.00 N ATOM 0 H LYS A 13 10.814 -3.277 0.068 1.00 0.00 H new ATOM 0 HA LYS A 13 11.271 -2.056 -2.333 1.00 0.00 H new ATOM 0 HB2 LYS A 13 12.568 -3.887 -0.955 1.00 0.00 H new ATOM 0 HB3 LYS A 13 11.707 -5.025 -1.972 1.00 0.00 H new ATOM 0 HG2 LYS A 13 12.659 -3.974 -3.994 1.00 0.00 H new ATOM 0 HG3 LYS A 13 13.476 -2.777 -3.008 1.00 0.00 H new ATOM 0 HD2 LYS A 13 14.750 -4.599 -1.869 1.00 0.00 H new ATOM 0 HD3 LYS A 13 13.944 -5.785 -2.877 1.00 0.00 H new ATOM 0 HE2 LYS A 13 15.211 -5.292 -4.714 1.00 0.00 H new ATOM 0 HE3 LYS A 13 15.200 -3.570 -4.393 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 17.413 -4.490 -4.159 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 16.866 -3.909 -2.661 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 16.876 -5.579 -2.971 1.00 0.00 H new ATOM 199 N TYR A 14 9.153 -4.566 -2.708 1.00 0.00 N ATOM 200 CA TYR A 14 8.154 -5.122 -3.616 1.00 0.00 C ATOM 201 C TYR A 14 7.493 -6.354 -3.012 1.00 0.00 C ATOM 202 O TYR A 14 8.023 -6.967 -2.086 1.00 0.00 O ATOM 203 CB TYR A 14 8.786 -5.483 -4.963 1.00 0.00 C ATOM 204 CG TYR A 14 10.184 -6.051 -4.853 1.00 0.00 C ATOM 205 CD1 TYR A 14 10.445 -7.156 -4.052 1.00 0.00 C ATOM 206 CD2 TYR A 14 11.242 -5.483 -5.550 1.00 0.00 C ATOM 207 CE1 TYR A 14 11.719 -7.679 -3.950 1.00 0.00 C ATOM 208 CE2 TYR A 14 12.520 -6.000 -5.454 1.00 0.00 C ATOM 209 CZ TYR A 14 12.754 -7.097 -4.653 1.00 0.00 C ATOM 210 OH TYR A 14 14.025 -7.615 -4.555 1.00 0.00 O ATOM 0 H TYR A 14 9.219 -5.042 -1.808 1.00 0.00 H new ATOM 0 HA TYR A 14 7.392 -4.359 -3.775 1.00 0.00 H new ATOM 0 HB2 TYR A 14 8.149 -6.208 -5.469 1.00 0.00 H new ATOM 0 HB3 TYR A 14 8.815 -4.592 -5.590 1.00 0.00 H new ATOM 0 HD1 TYR A 14 9.638 -7.614 -3.500 1.00 0.00 H new ATOM 0 HD2 TYR A 14 11.063 -4.623 -6.178 1.00 0.00 H new ATOM 0 HE1 TYR A 14 11.904 -8.539 -3.323 1.00 0.00 H new ATOM 0 HE2 TYR A 14 13.331 -5.547 -6.004 1.00 0.00 H new ATOM 0 HH TYR A 14 14.508 -7.456 -5.393 1.00 0.00 H new ATOM 220 N GLY A 15 6.332 -6.715 -3.549 1.00 0.00 N ATOM 221 CA GLY A 15 5.617 -7.877 -3.054 1.00 0.00 C ATOM 222 C GLY A 15 4.251 -7.529 -2.497 1.00 0.00 C ATOM 223 O GLY A 15 3.501 -6.766 -3.105 1.00 0.00 O ATOM 0 H GLY A 15 5.874 -6.224 -4.317 1.00 0.00 H new ATOM 0 HA2 GLY A 15 5.502 -8.599 -3.862 1.00 0.00 H new ATOM 0 HA3 GLY A 15 6.210 -8.360 -2.277 1.00 0.00 H new ATOM 227 N TYR A 16 3.925 -8.093 -1.338 1.00 0.00 N ATOM 228 CA TYR A 16 2.639 -7.842 -0.700 1.00 0.00 C ATOM 229 C TYR A 16 2.814 -7.069 0.603 1.00 0.00 C ATOM 230 O TYR A 16 3.432 -7.559 1.549 1.00 0.00 O ATOM 231 CB TYR A 16 1.918 -9.162 -0.428 1.00 0.00 C ATOM 232 CG TYR A 16 0.447 -8.999 -0.121 1.00 0.00 C ATOM 233 CD1 TYR A 16 0.028 -8.363 1.041 1.00 0.00 C ATOM 234 CD2 TYR A 16 -0.523 -9.482 -0.991 1.00 0.00 C ATOM 235 CE1 TYR A 16 -1.317 -8.212 1.326 1.00 0.00 C ATOM 236 CE2 TYR A 16 -1.869 -9.335 -0.713 1.00 0.00 C ATOM 237 CZ TYR A 16 -2.260 -8.699 0.446 1.00 0.00 C ATOM 238 OH TYR A 16 -3.599 -8.550 0.727 1.00 0.00 O ATOM 0 H TYR A 16 4.535 -8.727 -0.822 1.00 0.00 H new ATOM 0 HA TYR A 16 2.038 -7.237 -1.380 1.00 0.00 H new ATOM 0 HB2 TYR A 16 2.029 -9.812 -1.296 1.00 0.00 H new ATOM 0 HB3 TYR A 16 2.402 -9.664 0.410 1.00 0.00 H new ATOM 0 HD1 TYR A 16 0.764 -7.981 1.733 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -0.220 -9.981 -1.900 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -1.627 -7.715 2.233 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -2.610 -9.716 -1.400 1.00 0.00 H new ATOM 0 HH TYR A 16 -3.733 -8.561 1.698 1.00 0.00 H new ATOM 248 N TYR A 17 2.262 -5.862 0.647 1.00 0.00 N ATOM 249 CA TYR A 17 2.350 -5.020 1.835 1.00 0.00 C ATOM 250 C TYR A 17 0.958 -4.749 2.399 1.00 0.00 C ATOM 251 O TYR A 17 0.182 -3.985 1.825 1.00 0.00 O ATOM 252 CB TYR A 17 3.058 -3.703 1.501 1.00 0.00 C ATOM 253 CG TYR A 17 3.454 -2.890 2.715 1.00 0.00 C ATOM 254 CD1 TYR A 17 3.890 -3.506 3.882 1.00 0.00 C ATOM 255 CD2 TYR A 17 3.395 -1.501 2.690 1.00 0.00 C ATOM 256 CE1 TYR A 17 4.255 -2.762 4.988 1.00 0.00 C ATOM 257 CE2 TYR A 17 3.759 -0.751 3.792 1.00 0.00 C ATOM 258 CZ TYR A 17 4.188 -1.387 4.938 1.00 0.00 C ATOM 259 OH TYR A 17 4.551 -0.643 6.038 1.00 0.00 O ATOM 0 H TYR A 17 1.748 -5.443 -0.128 1.00 0.00 H new ATOM 0 HA TYR A 17 2.933 -5.545 2.592 1.00 0.00 H new ATOM 0 HB2 TYR A 17 3.951 -3.921 0.916 1.00 0.00 H new ATOM 0 HB3 TYR A 17 2.404 -3.101 0.871 1.00 0.00 H new ATOM 0 HD1 TYR A 17 3.944 -4.584 3.925 1.00 0.00 H new ATOM 0 HD2 TYR A 17 3.059 -1.000 1.794 1.00 0.00 H new ATOM 0 HE1 TYR A 17 4.591 -3.256 5.887 1.00 0.00 H new ATOM 0 HE2 TYR A 17 3.708 0.327 3.756 1.00 0.00 H new ATOM 0 HH TYR A 17 4.048 0.198 6.044 1.00 0.00 H new ATOM 269 N GLN A 18 0.647 -5.392 3.522 1.00 0.00 N ATOM 270 CA GLN A 18 -0.656 -5.238 4.166 1.00 0.00 C ATOM 271 C GLN A 18 -1.066 -3.771 4.270 1.00 0.00 C ATOM 272 O GLN A 18 -2.253 -3.449 4.258 1.00 0.00 O ATOM 273 CB GLN A 18 -0.635 -5.871 5.558 1.00 0.00 C ATOM 274 CG GLN A 18 -1.968 -6.471 5.974 1.00 0.00 C ATOM 275 CD GLN A 18 -1.864 -7.307 7.234 1.00 0.00 C ATOM 276 OE1 GLN A 18 -0.902 -8.052 7.421 1.00 0.00 O ATOM 277 NE2 GLN A 18 -2.857 -7.187 8.106 1.00 0.00 N ATOM 0 H GLN A 18 1.282 -6.027 4.007 1.00 0.00 H new ATOM 0 HA GLN A 18 -1.392 -5.748 3.545 1.00 0.00 H new ATOM 0 HB2 GLN A 18 0.128 -6.649 5.583 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -0.343 -5.115 6.287 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -2.689 -5.669 6.133 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -2.353 -7.089 5.163 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -3.635 -6.557 7.910 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -2.842 -7.725 8.973 1.00 0.00 H new ATOM 286 N GLU A 19 -0.080 -2.888 4.369 1.00 0.00 N ATOM 287 CA GLU A 19 -0.351 -1.459 4.472 1.00 0.00 C ATOM 288 C GLU A 19 -0.991 -0.938 3.189 1.00 0.00 C ATOM 289 O GLU A 19 -1.968 -0.188 3.228 1.00 0.00 O ATOM 290 CB GLU A 19 0.939 -0.692 4.764 1.00 0.00 C ATOM 291 CG GLU A 19 0.777 0.391 5.817 1.00 0.00 C ATOM 292 CD GLU A 19 1.606 0.129 7.061 1.00 0.00 C ATOM 293 OE1 GLU A 19 1.423 -0.940 7.680 1.00 0.00 O ATOM 294 OE2 GLU A 19 2.436 0.992 7.413 1.00 0.00 O ATOM 0 H GLU A 19 0.910 -3.134 4.380 1.00 0.00 H new ATOM 0 HA GLU A 19 -1.048 -1.303 5.295 1.00 0.00 H new ATOM 0 HB2 GLU A 19 1.704 -1.396 5.093 1.00 0.00 H new ATOM 0 HB3 GLU A 19 1.299 -0.238 3.841 1.00 0.00 H new ATOM 0 HG2 GLU A 19 1.064 1.352 5.390 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -0.274 0.467 6.095 1.00 0.00 H new ATOM 301 N CYS A 20 -0.432 -1.340 2.053 1.00 0.00 N ATOM 302 CA CYS A 20 -0.943 -0.916 0.755 1.00 0.00 C ATOM 303 C CYS A 20 -2.331 -1.491 0.498 1.00 0.00 C ATOM 304 O CYS A 20 -3.283 -0.751 0.245 1.00 0.00 O ATOM 305 CB CYS A 20 0.013 -1.349 -0.357 1.00 0.00 C ATOM 306 SG CYS A 20 -0.269 -0.515 -1.953 1.00 0.00 S ATOM 0 H CYS A 20 0.377 -1.960 2.005 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.017 0.171 0.761 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.037 -1.157 -0.036 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -0.079 -2.425 -0.501 1.00 0.00 H new ATOM 311 N GLN A 21 -2.442 -2.815 0.560 1.00 0.00 N ATOM 312 CA GLN A 21 -3.718 -3.486 0.328 1.00 0.00 C ATOM 313 C GLN A 21 -4.806 -2.930 1.245 1.00 0.00 C ATOM 314 O GLN A 21 -5.981 -2.887 0.875 1.00 0.00 O ATOM 315 CB GLN A 21 -3.577 -4.993 0.534 1.00 0.00 C ATOM 316 CG GLN A 21 -3.237 -5.386 1.958 1.00 0.00 C ATOM 317 CD GLN A 21 -4.229 -6.367 2.551 1.00 0.00 C ATOM 318 OE1 GLN A 21 -3.862 -7.471 2.955 1.00 0.00 O ATOM 319 NE2 GLN A 21 -5.494 -5.969 2.607 1.00 0.00 N ATOM 0 H GLN A 21 -1.666 -3.443 0.768 1.00 0.00 H new ATOM 0 HA GLN A 21 -4.011 -3.298 -0.705 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -4.509 -5.479 0.246 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -2.801 -5.371 -0.132 1.00 0.00 H new ATOM 0 HG2 GLN A 21 -2.240 -5.827 1.980 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -3.203 -4.491 2.579 1.00 0.00 H new ATOM 0 HE21 GLN A 21 -5.754 -5.045 2.261 1.00 0.00 H new ATOM 0 HE22 GLN A 21 -6.206 -6.587 2.996 1.00 0.00 H new ATOM 328 N ASP A 22 -4.406 -2.499 2.437 1.00 0.00 N ATOM 329 CA ASP A 22 -5.346 -1.943 3.402 1.00 0.00 C ATOM 330 C ASP A 22 -5.863 -0.589 2.930 1.00 0.00 C ATOM 331 O ASP A 22 -7.059 -0.309 3.006 1.00 0.00 O ATOM 332 CB ASP A 22 -4.681 -1.800 4.772 1.00 0.00 C ATOM 333 CG ASP A 22 -4.966 -2.981 5.680 1.00 0.00 C ATOM 334 OD1 ASP A 22 -4.337 -4.043 5.487 1.00 0.00 O ATOM 335 OD2 ASP A 22 -5.818 -2.845 6.582 1.00 0.00 O ATOM 0 H ASP A 22 -3.438 -2.524 2.757 1.00 0.00 H new ATOM 0 HA ASP A 22 -6.190 -2.627 3.489 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -3.604 -1.698 4.641 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -5.032 -0.885 5.249 1.00 0.00 H new ATOM 340 N CYS A 23 -4.955 0.247 2.436 1.00 0.00 N ATOM 341 CA CYS A 23 -5.317 1.569 1.946 1.00 0.00 C ATOM 342 C CYS A 23 -6.349 1.471 0.830 1.00 0.00 C ATOM 343 O CYS A 23 -7.455 1.999 0.941 1.00 0.00 O ATOM 344 CB CYS A 23 -4.075 2.292 1.439 1.00 0.00 C ATOM 345 SG CYS A 23 -4.103 4.096 1.690 1.00 0.00 S ATOM 0 H CYS A 23 -3.961 0.030 2.365 1.00 0.00 H new ATOM 0 HA CYS A 23 -5.754 2.133 2.770 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -3.199 1.881 1.941 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -3.958 2.087 0.375 1.00 0.00 H new ATOM 350 N CYS A 24 -5.975 0.790 -0.247 1.00 0.00 N ATOM 351 CA CYS A 24 -6.859 0.613 -1.395 1.00 0.00 C ATOM 352 C CYS A 24 -8.233 0.108 -0.959 1.00 0.00 C ATOM 353 O CYS A 24 -9.255 0.743 -1.225 1.00 0.00 O ATOM 354 CB CYS A 24 -6.236 -0.366 -2.391 1.00 0.00 C ATOM 355 SG CYS A 24 -7.003 -0.339 -4.043 1.00 0.00 S ATOM 0 H CYS A 24 -5.061 0.349 -0.350 1.00 0.00 H new ATOM 0 HA CYS A 24 -6.989 1.583 -1.875 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -5.175 -0.138 -2.492 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -6.309 -1.375 -1.985 1.00 0.00 H new ATOM 360 N LYS A 25 -8.249 -1.039 -0.285 1.00 0.00 N ATOM 361 CA LYS A 25 -9.489 -1.636 0.194 1.00 0.00 C ATOM 362 C LYS A 25 -10.335 -0.617 0.960 1.00 0.00 C ATOM 363 O LYS A 25 -11.559 -0.596 0.835 1.00 0.00 O ATOM 364 CB LYS A 25 -9.165 -2.837 1.088 1.00 0.00 C ATOM 365 CG LYS A 25 -10.372 -3.434 1.796 1.00 0.00 C ATOM 366 CD LYS A 25 -10.069 -3.720 3.258 1.00 0.00 C ATOM 367 CE LYS A 25 -11.059 -3.028 4.182 1.00 0.00 C ATOM 368 NZ LYS A 25 -10.512 -1.752 4.723 1.00 0.00 N ATOM 0 H LYS A 25 -7.411 -1.575 -0.058 1.00 0.00 H new ATOM 0 HA LYS A 25 -10.069 -1.968 -0.667 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -8.695 -3.611 0.481 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.434 -2.531 1.836 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -11.215 -2.747 1.725 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -10.670 -4.356 1.297 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -10.099 -4.796 3.432 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -9.058 -3.387 3.492 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -11.983 -2.826 3.640 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -11.313 -3.694 5.007 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -11.216 -1.310 5.348 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -9.644 -1.947 5.262 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -10.294 -1.107 3.937 1.00 0.00 H new ATOM 382 N ASN A 26 -9.674 0.221 1.751 1.00 0.00 N ATOM 383 CA ASN A 26 -10.366 1.238 2.537 1.00 0.00 C ATOM 384 C ASN A 26 -10.890 2.361 1.646 1.00 0.00 C ATOM 385 O ASN A 26 -11.841 3.056 2.005 1.00 0.00 O ATOM 386 CB ASN A 26 -9.426 1.810 3.598 1.00 0.00 C ATOM 387 CG ASN A 26 -10.056 1.836 4.976 1.00 0.00 C ATOM 388 OD1 ASN A 26 -11.125 2.414 5.171 1.00 0.00 O ATOM 389 ND2 ASN A 26 -9.395 1.206 5.940 1.00 0.00 N ATOM 0 H ASN A 26 -8.660 0.217 1.865 1.00 0.00 H new ATOM 0 HA ASN A 26 -11.218 0.766 3.026 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -8.514 1.214 3.630 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -9.136 2.822 3.315 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -9.771 1.188 6.888 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -8.512 0.740 5.732 1.00 0.00 H new ATOM 396 N ALA A 27 -10.265 2.535 0.487 1.00 0.00 N ATOM 397 CA ALA A 27 -10.672 3.575 -0.449 1.00 0.00 C ATOM 398 C ALA A 27 -11.953 3.182 -1.174 1.00 0.00 C ATOM 399 O ALA A 27 -12.784 4.031 -1.494 1.00 0.00 O ATOM 400 CB ALA A 27 -9.559 3.849 -1.450 1.00 0.00 C ATOM 0 H ALA A 27 -9.476 1.970 0.174 1.00 0.00 H new ATOM 0 HA ALA A 27 -10.867 4.486 0.116 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -9.877 4.628 -2.143 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -8.665 4.178 -0.920 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -9.337 2.938 -2.005 1.00 0.00 H new ATOM 406 N GLY A 28 -12.103 1.888 -1.427 1.00 0.00 N ATOM 407 CA GLY A 28 -13.280 1.396 -2.109 1.00 0.00 C ATOM 408 C GLY A 28 -12.960 0.304 -3.110 1.00 0.00 C ATOM 409 O GLY A 28 -13.582 0.221 -4.168 1.00 0.00 O ATOM 0 H GLY A 28 -11.426 1.169 -1.170 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -13.988 1.014 -1.374 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -13.770 2.223 -2.623 1.00 0.00 H new ATOM 413 N HIS A 29 -11.986 -0.537 -2.775 1.00 0.00 N ATOM 414 CA HIS A 29 -11.585 -1.627 -3.653 1.00 0.00 C ATOM 415 C HIS A 29 -11.318 -2.899 -2.845 1.00 0.00 C ATOM 416 O HIS A 29 -11.907 -3.097 -1.782 1.00 0.00 O ATOM 417 CB HIS A 29 -10.347 -1.217 -4.456 1.00 0.00 C ATOM 418 CG HIS A 29 -10.516 0.075 -5.193 1.00 0.00 C ATOM 419 ND1 HIS A 29 -11.525 0.292 -6.109 1.00 0.00 N ATOM 420 CD2 HIS A 29 -9.799 1.224 -5.149 1.00 0.00 C ATOM 421 CE1 HIS A 29 -11.420 1.517 -6.596 1.00 0.00 C ATOM 422 NE2 HIS A 29 -10.381 2.103 -6.029 1.00 0.00 N ATOM 0 H HIS A 29 -11.461 -0.483 -1.902 1.00 0.00 H new ATOM 0 HA HIS A 29 -12.397 -1.839 -4.349 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -9.496 -1.132 -3.780 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -10.109 -2.005 -5.170 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -8.931 1.413 -4.535 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -12.073 1.962 -7.332 1.00 0.00 H new ATOM 0 HE2 HIS A 29 -10.063 3.054 -6.215 1.00 0.00 H new ATOM 431 N ASN A 30 -10.438 -3.761 -3.349 1.00 0.00 N ATOM 432 CA ASN A 30 -10.113 -5.007 -2.666 1.00 0.00 C ATOM 433 C ASN A 30 -8.728 -4.939 -2.031 1.00 0.00 C ATOM 434 O ASN A 30 -8.539 -5.349 -0.886 1.00 0.00 O ATOM 435 CB ASN A 30 -10.180 -6.181 -3.644 1.00 0.00 C ATOM 436 CG ASN A 30 -11.452 -6.174 -4.469 1.00 0.00 C ATOM 437 OD1 ASN A 30 -11.472 -5.682 -5.597 1.00 0.00 O ATOM 438 ND2 ASN A 30 -12.524 -6.723 -3.908 1.00 0.00 N ATOM 0 H ASN A 30 -9.939 -3.618 -4.227 1.00 0.00 H new ATOM 0 HA ASN A 30 -10.847 -5.158 -1.874 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -9.318 -6.145 -4.310 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -10.115 -7.117 -3.089 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -13.409 -6.748 -4.415 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -12.462 -7.119 -2.970 1.00 0.00 H new ATOM 445 N GLY A 31 -7.760 -4.421 -2.781 1.00 0.00 N ATOM 446 CA GLY A 31 -6.408 -4.313 -2.270 1.00 0.00 C ATOM 447 C GLY A 31 -5.443 -3.766 -3.301 1.00 0.00 C ATOM 448 O GLY A 31 -5.834 -3.006 -4.187 1.00 0.00 O ATOM 0 H GLY A 31 -7.889 -4.075 -3.732 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -6.405 -3.665 -1.393 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -6.067 -5.295 -1.942 1.00 0.00 H new ATOM 452 N GLY A 32 -4.179 -4.154 -3.184 1.00 0.00 N ATOM 453 CA GLY A 32 -3.172 -3.690 -4.118 1.00 0.00 C ATOM 454 C GLY A 32 -1.879 -4.474 -4.014 1.00 0.00 C ATOM 455 O GLY A 32 -1.838 -5.538 -3.396 1.00 0.00 O ATOM 0 H GLY A 32 -3.834 -4.782 -2.458 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -3.560 -3.768 -5.134 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -2.969 -2.635 -3.934 1.00 0.00 H new ATOM 459 N THR A 33 -0.820 -3.947 -4.620 1.00 0.00 N ATOM 460 CA THR A 33 0.480 -4.605 -4.593 1.00 0.00 C ATOM 461 C THR A 33 1.594 -3.602 -4.308 1.00 0.00 C ATOM 462 O THR A 33 1.379 -2.390 -4.347 1.00 0.00 O ATOM 463 CB THR A 33 0.745 -5.312 -5.923 1.00 0.00 C ATOM 464 OG1 THR A 33 1.969 -6.023 -5.878 1.00 0.00 O ATOM 465 CG2 THR A 33 0.806 -4.367 -7.103 1.00 0.00 C ATOM 0 H THR A 33 -0.837 -3.067 -5.135 1.00 0.00 H new ATOM 0 HA THR A 33 0.467 -5.344 -3.792 1.00 0.00 H new ATOM 0 HB THR A 33 -0.099 -5.987 -6.063 1.00 0.00 H new ATOM 0 HG1 THR A 33 2.120 -6.470 -6.737 1.00 0.00 H new ATOM 0 HG21 THR A 33 0.997 -4.934 -8.014 1.00 0.00 H new ATOM 0 HG22 THR A 33 -0.143 -3.839 -7.196 1.00 0.00 H new ATOM 0 HG23 THR A 33 1.609 -3.645 -6.950 1.00 0.00 H new ATOM 473 N CYS A 34 2.785 -4.118 -4.020 1.00 0.00 N ATOM 474 CA CYS A 34 3.937 -3.274 -3.726 1.00 0.00 C ATOM 475 C CYS A 34 4.925 -3.285 -4.889 1.00 0.00 C ATOM 476 O CYS A 34 5.326 -4.348 -5.365 1.00 0.00 O ATOM 477 CB CYS A 34 4.629 -3.754 -2.451 1.00 0.00 C ATOM 478 SG CYS A 34 5.655 -2.488 -1.645 1.00 0.00 S ATOM 0 H CYS A 34 2.977 -5.119 -3.984 1.00 0.00 H new ATOM 0 HA CYS A 34 3.585 -2.253 -3.579 1.00 0.00 H new ATOM 0 HB2 CYS A 34 3.872 -4.096 -1.746 1.00 0.00 H new ATOM 0 HB3 CYS A 34 5.254 -4.615 -2.691 1.00 0.00 H new ATOM 483 N MET A 35 5.308 -2.095 -5.345 1.00 0.00 N ATOM 484 CA MET A 35 6.241 -1.970 -6.459 1.00 0.00 C ATOM 485 C MET A 35 7.306 -0.911 -6.182 1.00 0.00 C ATOM 486 O MET A 35 7.064 0.283 -6.345 1.00 0.00 O ATOM 487 CB MET A 35 5.480 -1.616 -7.739 1.00 0.00 C ATOM 488 CG MET A 35 5.309 -2.790 -8.690 1.00 0.00 C ATOM 489 SD MET A 35 6.427 -2.711 -10.102 1.00 0.00 S ATOM 490 CE MET A 35 5.338 -2.049 -11.361 1.00 0.00 C ATOM 0 H MET A 35 4.987 -1.206 -4.961 1.00 0.00 H new ATOM 0 HA MET A 35 6.744 -2.929 -6.584 1.00 0.00 H new ATOM 0 HB2 MET A 35 4.496 -1.229 -7.472 1.00 0.00 H new ATOM 0 HB3 MET A 35 6.008 -0.815 -8.256 1.00 0.00 H new ATOM 0 HG2 MET A 35 5.481 -3.720 -8.147 1.00 0.00 H new ATOM 0 HG3 MET A 35 4.280 -2.815 -9.048 1.00 0.00 H new ATOM 0 HE1 MET A 35 5.886 -1.942 -12.297 1.00 0.00 H new ATOM 0 HE2 MET A 35 4.498 -2.727 -11.508 1.00 0.00 H new ATOM 0 HE3 MET A 35 4.966 -1.074 -11.045 1.00 0.00 H new ATOM 500 N PHE A 36 8.492 -1.356 -5.778 1.00 0.00 N ATOM 501 CA PHE A 36 9.602 -0.451 -5.498 1.00 0.00 C ATOM 502 C PHE A 36 9.169 0.722 -4.617 1.00 0.00 C ATOM 503 O PHE A 36 9.168 1.873 -5.053 1.00 0.00 O ATOM 504 CB PHE A 36 10.193 0.060 -6.813 1.00 0.00 C ATOM 505 CG PHE A 36 11.281 1.079 -6.637 1.00 0.00 C ATOM 506 CD1 PHE A 36 12.526 0.697 -6.175 1.00 0.00 C ATOM 507 CD2 PHE A 36 11.060 2.415 -6.934 1.00 0.00 C ATOM 508 CE1 PHE A 36 13.536 1.626 -6.011 1.00 0.00 C ATOM 509 CE2 PHE A 36 12.064 3.350 -6.773 1.00 0.00 C ATOM 510 CZ PHE A 36 13.305 2.955 -6.310 1.00 0.00 C ATOM 0 H PHE A 36 8.710 -2.342 -5.637 1.00 0.00 H new ATOM 0 HA PHE A 36 10.362 -1.007 -4.948 1.00 0.00 H new ATOM 0 HB2 PHE A 36 10.589 -0.786 -7.375 1.00 0.00 H new ATOM 0 HB3 PHE A 36 9.395 0.496 -7.413 1.00 0.00 H new ATOM 0 HD1 PHE A 36 12.712 -0.340 -5.939 1.00 0.00 H new ATOM 0 HD2 PHE A 36 10.092 2.728 -7.295 1.00 0.00 H new ATOM 0 HE1 PHE A 36 14.505 1.314 -5.650 1.00 0.00 H new ATOM 0 HE2 PHE A 36 11.880 4.388 -7.008 1.00 0.00 H new ATOM 0 HZ PHE A 36 14.092 3.683 -6.182 1.00 0.00 H new ATOM 520 N PHE A 37 8.819 0.421 -3.372 1.00 0.00 N ATOM 521 CA PHE A 37 8.404 1.444 -2.420 1.00 0.00 C ATOM 522 C PHE A 37 7.187 2.225 -2.912 1.00 0.00 C ATOM 523 O PHE A 37 6.904 3.317 -2.420 1.00 0.00 O ATOM 524 CB PHE A 37 9.568 2.398 -2.142 1.00 0.00 C ATOM 525 CG PHE A 37 10.873 1.691 -1.897 1.00 0.00 C ATOM 526 CD1 PHE A 37 10.901 0.479 -1.225 1.00 0.00 C ATOM 527 CD2 PHE A 37 12.069 2.234 -2.340 1.00 0.00 C ATOM 528 CE1 PHE A 37 12.094 -0.179 -1.000 1.00 0.00 C ATOM 529 CE2 PHE A 37 13.267 1.580 -2.117 1.00 0.00 C ATOM 530 CZ PHE A 37 13.278 0.372 -1.446 1.00 0.00 C ATOM 0 H PHE A 37 8.815 -0.528 -2.997 1.00 0.00 H new ATOM 0 HA PHE A 37 8.115 0.941 -1.497 1.00 0.00 H new ATOM 0 HB2 PHE A 37 9.683 3.075 -2.988 1.00 0.00 H new ATOM 0 HB3 PHE A 37 9.327 3.011 -1.274 1.00 0.00 H new ATOM 0 HD1 PHE A 37 9.978 0.044 -0.873 1.00 0.00 H new ATOM 0 HD2 PHE A 37 12.065 3.178 -2.865 1.00 0.00 H new ATOM 0 HE1 PHE A 37 12.100 -1.123 -0.476 1.00 0.00 H new ATOM 0 HE2 PHE A 37 14.193 2.013 -2.467 1.00 0.00 H new ATOM 0 HZ PHE A 37 14.212 -0.140 -1.271 1.00 0.00 H new ATOM 540 N LYS A 38 6.458 1.659 -3.871 1.00 0.00 N ATOM 541 CA LYS A 38 5.265 2.311 -4.401 1.00 0.00 C ATOM 542 C LYS A 38 4.021 1.506 -4.045 1.00 0.00 C ATOM 543 O LYS A 38 4.031 0.276 -4.092 1.00 0.00 O ATOM 544 CB LYS A 38 5.364 2.481 -5.919 1.00 0.00 C ATOM 545 CG LYS A 38 6.643 3.167 -6.373 1.00 0.00 C ATOM 546 CD LYS A 38 6.497 3.745 -7.772 1.00 0.00 C ATOM 547 CE LYS A 38 5.434 4.831 -7.818 1.00 0.00 C ATOM 548 NZ LYS A 38 5.582 5.704 -9.014 1.00 0.00 N ATOM 0 H LYS A 38 6.671 0.756 -4.294 1.00 0.00 H new ATOM 0 HA LYS A 38 5.190 3.300 -3.949 1.00 0.00 H new ATOM 0 HB2 LYS A 38 5.300 1.500 -6.391 1.00 0.00 H new ATOM 0 HB3 LYS A 38 4.508 3.059 -6.268 1.00 0.00 H new ATOM 0 HG2 LYS A 38 6.898 3.963 -5.674 1.00 0.00 H new ATOM 0 HG3 LYS A 38 7.466 2.453 -6.357 1.00 0.00 H new ATOM 0 HD2 LYS A 38 7.452 4.156 -8.099 1.00 0.00 H new ATOM 0 HD3 LYS A 38 6.236 2.950 -8.470 1.00 0.00 H new ATOM 0 HE2 LYS A 38 4.446 4.371 -7.825 1.00 0.00 H new ATOM 0 HE3 LYS A 38 5.497 5.439 -6.915 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 4.838 6.431 -9.007 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 6.515 6.163 -8.995 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 5.496 5.129 -9.876 1.00 0.00 H new ATOM 562 N CYS A 39 2.954 2.205 -3.678 1.00 0.00 N ATOM 563 CA CYS A 39 1.708 1.551 -3.303 1.00 0.00 C ATOM 564 C CYS A 39 0.674 1.646 -4.419 1.00 0.00 C ATOM 565 O CYS A 39 0.092 2.704 -4.652 1.00 0.00 O ATOM 566 CB CYS A 39 1.150 2.173 -2.021 1.00 0.00 C ATOM 567 SG CYS A 39 -0.427 1.449 -1.462 1.00 0.00 S ATOM 0 H CYS A 39 2.927 3.224 -3.632 1.00 0.00 H new ATOM 0 HA CYS A 39 1.923 0.497 -3.129 1.00 0.00 H new ATOM 0 HB2 CYS A 39 1.888 2.064 -1.227 1.00 0.00 H new ATOM 0 HB3 CYS A 39 1.009 3.242 -2.181 1.00 0.00 H new ATOM 572 N LYS A 40 0.445 0.528 -5.099 1.00 0.00 N ATOM 573 CA LYS A 40 -0.526 0.478 -6.183 1.00 0.00 C ATOM 574 C LYS A 40 -1.712 -0.395 -5.790 1.00 0.00 C ATOM 575 O LYS A 40 -1.626 -1.179 -4.847 1.00 0.00 O ATOM 576 CB LYS A 40 0.123 -0.063 -7.459 1.00 0.00 C ATOM 577 CG LYS A 40 -0.501 0.476 -8.735 1.00 0.00 C ATOM 578 CD LYS A 40 0.524 0.590 -9.852 1.00 0.00 C ATOM 579 CE LYS A 40 0.104 1.615 -10.893 1.00 0.00 C ATOM 580 NZ LYS A 40 -0.793 1.024 -11.924 1.00 0.00 N ATOM 0 H LYS A 40 0.920 -0.356 -4.918 1.00 0.00 H new ATOM 0 HA LYS A 40 -0.881 1.491 -6.374 1.00 0.00 H new ATOM 0 HB2 LYS A 40 1.184 0.186 -7.450 1.00 0.00 H new ATOM 0 HB3 LYS A 40 0.051 -1.151 -7.460 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -1.312 -0.180 -9.050 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -0.940 1.455 -8.541 1.00 0.00 H new ATOM 0 HD2 LYS A 40 1.490 0.871 -9.433 1.00 0.00 H new ATOM 0 HD3 LYS A 40 0.654 -0.382 -10.329 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -0.405 2.444 -10.401 1.00 0.00 H new ATOM 0 HE3 LYS A 40 0.990 2.026 -11.376 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -1.057 1.755 -12.615 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -0.299 0.249 -12.411 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -1.651 0.654 -11.467 1.00 0.00 H new ATOM 594 N CYS A 41 -2.819 -0.252 -6.510 1.00 0.00 N ATOM 595 CA CYS A 41 -4.014 -1.025 -6.225 1.00 0.00 C ATOM 596 C CYS A 41 -4.051 -2.301 -7.056 1.00 0.00 C ATOM 597 O CYS A 41 -3.092 -2.632 -7.752 1.00 0.00 O ATOM 598 CB CYS A 41 -5.253 -0.184 -6.513 1.00 0.00 C ATOM 599 SG CYS A 41 -5.782 0.869 -5.124 1.00 0.00 S ATOM 0 H CYS A 41 -2.910 0.393 -7.295 1.00 0.00 H new ATOM 0 HA CYS A 41 -3.999 -1.304 -5.171 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -5.056 0.448 -7.379 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -6.074 -0.848 -6.784 1.00 0.00 H new ATOM 604 N ALA A 42 -5.168 -3.013 -6.973 1.00 0.00 N ATOM 605 CA ALA A 42 -5.341 -4.257 -7.715 1.00 0.00 C ATOM 606 C ALA A 42 -6.620 -4.228 -8.544 1.00 0.00 C ATOM 607 O ALA A 42 -6.569 -4.638 -9.722 1.00 0.00 O ATOM 608 CB ALA A 42 -5.354 -5.442 -6.761 1.00 0.00 C ATOM 609 OXT ALA A 42 -7.662 -3.796 -8.007 1.00 1.00 O ATOM 0 H ALA A 42 -5.969 -2.750 -6.399 1.00 0.00 H new ATOM 0 HA ALA A 42 -4.499 -4.364 -8.399 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -5.484 -6.364 -7.328 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -4.411 -5.481 -6.216 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -6.177 -5.331 -6.055 1.00 0.00 H new