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 Single : A 8 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.0108) 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 180:sc= -0.737 USER MOD Single : A 16 TYR OH : rot 180:sc= -0.131 USER MOD Single : A 17 TYR OH : rot -134:sc= 0.118 USER MOD Single : A 18 GLN : amide:sc= 0 K(o=0,f=-0.61) USER MOD Single : A 21 GLN : amide:sc= -1.77 K(o=-1.8,f=-12!) USER MOD Single : A 25 LYS NZ :NH3+ 175:sc= -3.23 (180deg=-3.57) USER MOD Single : A 26 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 29 HIS : no HD1:sc= 0 X(o=0,f=-0.083) USER MOD Single : A 30 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 33 THR OG1 : rot 180:sc= -0.0679 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 -3.336 6.374 -2.666 1.00 0.00 N ATOM 63 CA CYS A 5 -2.426 5.855 -1.651 1.00 0.00 C ATOM 64 C CYS A 5 -1.009 5.697 -2.202 1.00 0.00 C ATOM 65 O CYS A 5 -0.061 5.494 -1.444 1.00 0.00 O ATOM 66 CB CYS A 5 -2.932 4.510 -1.124 1.00 0.00 C ATOM 67 SG CYS A 5 -4.441 4.629 -0.107 1.00 0.00 S ATOM 0 HA CYS A 5 -2.394 6.575 -0.833 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.128 3.851 -1.970 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.144 4.044 -0.533 1.00 0.00 H new ATOM 72 N VAL A 6 -0.869 5.788 -3.524 1.00 0.00 N ATOM 73 CA VAL A 6 0.435 5.653 -4.165 1.00 0.00 C ATOM 74 C VAL A 6 1.451 6.618 -3.564 1.00 0.00 C ATOM 75 O VAL A 6 2.576 6.232 -3.243 1.00 0.00 O ATOM 76 CB VAL A 6 0.349 5.900 -5.679 1.00 0.00 C ATOM 77 CG1 VAL A 6 1.646 5.496 -6.361 1.00 0.00 C ATOM 78 CG2 VAL A 6 -0.835 5.156 -6.281 1.00 0.00 C ATOM 0 H VAL A 6 -1.641 5.954 -4.169 1.00 0.00 H new ATOM 0 HA VAL A 6 0.762 4.628 -3.989 1.00 0.00 H new ATOM 0 HB VAL A 6 0.196 6.967 -5.844 1.00 0.00 H new ATOM 0 HG11 VAL A 6 1.566 5.678 -7.433 1.00 0.00 H new ATOM 0 HG12 VAL A 6 2.469 6.083 -5.954 1.00 0.00 H new ATOM 0 HG13 VAL A 6 1.834 4.437 -6.186 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -0.876 5.345 -7.354 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -0.720 4.086 -6.105 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -1.758 5.503 -5.815 1.00 0.00 H new ATOM 88 N ASP A 7 1.048 7.877 -3.412 1.00 0.00 N ATOM 89 CA ASP A 7 1.924 8.896 -2.848 1.00 0.00 C ATOM 90 C ASP A 7 1.465 9.294 -1.449 1.00 0.00 C ATOM 91 O ASP A 7 1.661 10.432 -1.020 1.00 0.00 O ATOM 92 CB ASP A 7 1.960 10.128 -3.755 1.00 0.00 C ATOM 93 CG ASP A 7 3.337 10.759 -3.817 1.00 0.00 C ATOM 94 OD1 ASP A 7 3.763 11.354 -2.805 1.00 0.00 O ATOM 95 OD2 ASP A 7 3.989 10.659 -4.878 1.00 0.00 O ATOM 0 H ASP A 7 0.121 8.214 -3.672 1.00 0.00 H new ATOM 0 HA ASP A 7 2.928 8.477 -2.777 1.00 0.00 H new ATOM 0 HB2 ASP A 7 1.647 9.845 -4.760 1.00 0.00 H new ATOM 0 HB3 ASP A 7 1.242 10.864 -3.393 1.00 0.00 H new ATOM 100 N LYS A 8 0.855 8.350 -0.740 1.00 0.00 N ATOM 101 CA LYS A 8 0.368 8.601 0.611 1.00 0.00 C ATOM 102 C LYS A 8 0.818 7.498 1.564 1.00 0.00 C ATOM 103 O LYS A 8 1.371 7.771 2.629 1.00 0.00 O ATOM 104 CB LYS A 8 -1.158 8.703 0.616 1.00 0.00 C ATOM 105 CG LYS A 8 -1.707 9.556 1.748 1.00 0.00 C ATOM 106 CD LYS A 8 -3.162 9.226 2.038 1.00 0.00 C ATOM 107 CE LYS A 8 -3.299 7.901 2.770 1.00 0.00 C ATOM 108 NZ LYS A 8 -2.936 8.022 4.209 1.00 0.00 N ATOM 0 H LYS A 8 0.686 7.403 -1.079 1.00 0.00 H new ATOM 0 HA LYS A 8 0.789 9.547 0.952 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -1.489 9.120 -0.335 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -1.581 7.701 0.689 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -1.111 9.398 2.647 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -1.617 10.611 1.487 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -3.604 10.021 2.638 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -3.720 9.185 1.103 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -4.325 7.543 2.683 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -2.660 7.156 2.296 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -3.091 7.110 4.684 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -1.935 8.290 4.293 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -3.528 8.750 4.656 1.00 0.00 H new ATOM 122 N SER A 9 0.578 6.252 1.170 1.00 0.00 N ATOM 123 CA SER A 9 0.959 5.105 1.987 1.00 0.00 C ATOM 124 C SER A 9 2.215 4.441 1.434 1.00 0.00 C ATOM 125 O SER A 9 2.182 3.815 0.375 1.00 0.00 O ATOM 126 CB SER A 9 -0.185 4.092 2.045 1.00 0.00 C ATOM 127 OG SER A 9 -0.060 3.245 3.175 1.00 0.00 O ATOM 0 H SER A 9 0.122 6.010 0.290 1.00 0.00 H new ATOM 0 HA SER A 9 1.170 5.460 2.996 1.00 0.00 H new ATOM 0 HB2 SER A 9 -1.139 4.618 2.085 1.00 0.00 H new ATOM 0 HB3 SER A 9 -0.190 3.492 1.135 1.00 0.00 H new ATOM 0 HG SER A 9 -0.804 2.608 3.190 1.00 0.00 H new ATOM 133 N ARG A 10 3.322 4.583 2.157 1.00 0.00 N ATOM 134 CA ARG A 10 4.589 3.999 1.740 1.00 0.00 C ATOM 135 C ARG A 10 4.455 2.499 1.500 1.00 0.00 C ATOM 136 O ARG A 10 3.373 1.930 1.644 1.00 0.00 O ATOM 137 CB ARG A 10 5.664 4.266 2.794 1.00 0.00 C ATOM 138 CG ARG A 10 6.979 4.745 2.205 1.00 0.00 C ATOM 139 CD ARG A 10 7.971 5.132 3.290 1.00 0.00 C ATOM 140 NE ARG A 10 8.937 6.121 2.816 1.00 0.00 N ATOM 141 CZ ARG A 10 9.635 6.923 3.617 1.00 0.00 C ATOM 142 NH1 ARG A 10 9.485 6.852 4.934 1.00 0.00 N ATOM 143 NH2 ARG A 10 10.489 7.796 3.100 1.00 0.00 N ATOM 0 H ARG A 10 3.365 5.099 3.036 1.00 0.00 H new ATOM 0 HA ARG A 10 4.882 4.467 0.800 1.00 0.00 H new ATOM 0 HB2 ARG A 10 5.296 5.013 3.497 1.00 0.00 H new ATOM 0 HB3 ARG A 10 5.840 3.353 3.362 1.00 0.00 H new ATOM 0 HG2 ARG A 10 7.407 3.959 1.583 1.00 0.00 H new ATOM 0 HG3 ARG A 10 6.797 5.601 1.556 1.00 0.00 H new ATOM 0 HD2 ARG A 10 7.432 5.533 4.149 1.00 0.00 H new ATOM 0 HD3 ARG A 10 8.500 4.243 3.633 1.00 0.00 H new ATOM 0 HE ARG A 10 9.085 6.202 1.810 1.00 0.00 H new ATOM 0 HH11 ARG A 10 8.832 6.180 5.337 1.00 0.00 H new ATOM 0 HH12 ARG A 10 10.023 7.469 5.543 1.00 0.00 H new ATOM 0 HH21 ARG A 10 10.611 7.853 2.089 1.00 0.00 H new ATOM 0 HH22 ARG A 10 11.024 8.411 3.713 1.00 0.00 H new ATOM 157 N CYS A 11 5.564 1.867 1.131 1.00 0.00 N ATOM 158 CA CYS A 11 5.578 0.435 0.867 1.00 0.00 C ATOM 159 C CYS A 11 7.003 -0.109 0.927 1.00 0.00 C ATOM 160 O CYS A 11 7.963 0.652 1.048 1.00 0.00 O ATOM 161 CB CYS A 11 4.969 0.148 -0.508 1.00 0.00 C ATOM 162 SG CYS A 11 4.201 -1.495 -0.656 1.00 0.00 S ATOM 0 H CYS A 11 6.466 2.326 1.008 1.00 0.00 H new ATOM 0 HA CYS A 11 4.983 -0.062 1.633 1.00 0.00 H new ATOM 0 HB2 CYS A 11 4.219 0.908 -0.726 1.00 0.00 H new ATOM 0 HB3 CYS A 11 5.748 0.242 -1.265 1.00 0.00 H new ATOM 167 N ALA A 12 7.135 -1.430 0.841 1.00 0.00 N ATOM 168 CA ALA A 12 8.442 -2.071 0.882 1.00 0.00 C ATOM 169 C ALA A 12 9.027 -2.193 -0.522 1.00 0.00 C ATOM 170 O ALA A 12 8.427 -1.734 -1.492 1.00 0.00 O ATOM 171 CB ALA A 12 8.335 -3.441 1.537 1.00 0.00 C ATOM 0 H ALA A 12 6.352 -2.076 0.743 1.00 0.00 H new ATOM 0 HA ALA A 12 9.113 -1.451 1.477 1.00 0.00 H new ATOM 0 HB1 ALA A 12 9.319 -3.910 1.562 1.00 0.00 H new ATOM 0 HB2 ALA A 12 7.960 -3.330 2.555 1.00 0.00 H new ATOM 0 HB3 ALA A 12 7.649 -4.066 0.964 1.00 0.00 H new ATOM 177 N LYS A 13 10.203 -2.807 -0.625 1.00 0.00 N ATOM 178 CA LYS A 13 10.871 -2.980 -1.913 1.00 0.00 C ATOM 179 C LYS A 13 9.897 -3.475 -2.982 1.00 0.00 C ATOM 180 O LYS A 13 9.874 -2.959 -4.099 1.00 0.00 O ATOM 181 CB LYS A 13 12.042 -3.953 -1.774 1.00 0.00 C ATOM 182 CG LYS A 13 13.123 -3.759 -2.824 1.00 0.00 C ATOM 183 CD LYS A 13 14.367 -4.569 -2.497 1.00 0.00 C ATOM 184 CE LYS A 13 15.634 -3.834 -2.902 1.00 0.00 C ATOM 185 NZ LYS A 13 16.285 -3.166 -1.742 1.00 0.00 N ATOM 0 H LYS A 13 10.714 -3.194 0.169 1.00 0.00 H new ATOM 0 HA LYS A 13 11.250 -2.008 -2.228 1.00 0.00 H new ATOM 0 HB2 LYS A 13 12.484 -3.837 -0.784 1.00 0.00 H new ATOM 0 HB3 LYS A 13 11.665 -4.974 -1.837 1.00 0.00 H new ATOM 0 HG2 LYS A 13 12.741 -4.055 -3.801 1.00 0.00 H new ATOM 0 HG3 LYS A 13 13.382 -2.702 -2.890 1.00 0.00 H new ATOM 0 HD2 LYS A 13 14.394 -4.780 -1.428 1.00 0.00 H new ATOM 0 HD3 LYS A 13 14.322 -5.529 -3.011 1.00 0.00 H new ATOM 0 HE2 LYS A 13 16.333 -4.538 -3.354 1.00 0.00 H new ATOM 0 HE3 LYS A 13 15.395 -3.090 -3.662 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 17.145 -2.676 -2.061 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 15.628 -2.476 -1.325 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 16.537 -3.879 -1.028 1.00 0.00 H new ATOM 199 N TYR A 14 9.089 -4.471 -2.630 1.00 0.00 N ATOM 200 CA TYR A 14 8.107 -5.027 -3.558 1.00 0.00 C ATOM 201 C TYR A 14 7.450 -6.273 -2.975 1.00 0.00 C ATOM 202 O TYR A 14 7.970 -6.881 -2.038 1.00 0.00 O ATOM 203 CB TYR A 14 8.755 -5.368 -4.905 1.00 0.00 C ATOM 204 CG TYR A 14 10.189 -5.841 -4.802 1.00 0.00 C ATOM 205 CD1 TYR A 14 10.567 -6.779 -3.849 1.00 0.00 C ATOM 206 CD2 TYR A 14 11.163 -5.350 -5.663 1.00 0.00 C ATOM 207 CE1 TYR A 14 11.875 -7.213 -3.756 1.00 0.00 C ATOM 208 CE2 TYR A 14 12.474 -5.780 -5.576 1.00 0.00 C ATOM 209 CZ TYR A 14 12.825 -6.711 -4.621 1.00 0.00 C ATOM 210 OH TYR A 14 14.129 -7.143 -4.531 1.00 0.00 O ATOM 0 H TYR A 14 9.094 -4.910 -1.709 1.00 0.00 H new ATOM 0 HA TYR A 14 7.342 -4.267 -3.718 1.00 0.00 H new ATOM 0 HB2 TYR A 14 8.163 -6.142 -5.394 1.00 0.00 H new ATOM 0 HB3 TYR A 14 8.720 -4.487 -5.546 1.00 0.00 H new ATOM 0 HD1 TYR A 14 9.826 -7.175 -3.170 1.00 0.00 H new ATOM 0 HD2 TYR A 14 10.891 -4.621 -6.412 1.00 0.00 H new ATOM 0 HE1 TYR A 14 12.153 -7.942 -3.009 1.00 0.00 H new ATOM 0 HE2 TYR A 14 13.220 -5.389 -6.252 1.00 0.00 H new ATOM 0 HH TYR A 14 14.671 -6.693 -5.213 1.00 0.00 H new ATOM 220 N GLY A 15 6.306 -6.649 -3.536 1.00 0.00 N ATOM 221 CA GLY A 15 5.601 -7.824 -3.058 1.00 0.00 C ATOM 222 C GLY A 15 4.314 -7.485 -2.332 1.00 0.00 C ATOM 223 O GLY A 15 3.546 -6.633 -2.779 1.00 0.00 O ATOM 0 H GLY A 15 5.855 -6.163 -4.311 1.00 0.00 H new ATOM 0 HA2 GLY A 15 5.375 -8.475 -3.903 1.00 0.00 H new ATOM 0 HA3 GLY A 15 6.253 -8.385 -2.389 1.00 0.00 H new ATOM 227 N TYR A 16 4.079 -8.157 -1.211 1.00 0.00 N ATOM 228 CA TYR A 16 2.876 -7.931 -0.419 1.00 0.00 C ATOM 229 C TYR A 16 3.157 -6.988 0.748 1.00 0.00 C ATOM 230 O TYR A 16 4.174 -7.113 1.429 1.00 0.00 O ATOM 231 CB TYR A 16 2.332 -9.262 0.105 1.00 0.00 C ATOM 232 CG TYR A 16 0.894 -9.194 0.565 1.00 0.00 C ATOM 233 CD1 TYR A 16 0.527 -8.402 1.645 1.00 0.00 C ATOM 234 CD2 TYR A 16 -0.096 -9.924 -0.080 1.00 0.00 C ATOM 235 CE1 TYR A 16 -0.787 -8.338 2.070 1.00 0.00 C ATOM 236 CE2 TYR A 16 -1.412 -9.865 0.338 1.00 0.00 C ATOM 237 CZ TYR A 16 -1.753 -9.072 1.413 1.00 0.00 C ATOM 238 OH TYR A 16 -3.064 -9.014 1.831 1.00 0.00 O ATOM 0 H TYR A 16 4.707 -8.864 -0.829 1.00 0.00 H new ATOM 0 HA TYR A 16 2.129 -7.466 -1.063 1.00 0.00 H new ATOM 0 HB2 TYR A 16 2.417 -10.013 -0.680 1.00 0.00 H new ATOM 0 HB3 TYR A 16 2.954 -9.597 0.935 1.00 0.00 H new ATOM 0 HD1 TYR A 16 1.281 -7.826 2.162 1.00 0.00 H new ATOM 0 HD2 TYR A 16 0.167 -10.548 -0.922 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -1.056 -7.717 2.912 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -2.170 -10.438 -0.175 1.00 0.00 H new ATOM 0 HH TYR A 16 -3.615 -9.589 1.260 1.00 0.00 H new ATOM 248 N TYR A 17 2.244 -6.051 0.974 1.00 0.00 N ATOM 249 CA TYR A 17 2.385 -5.089 2.060 1.00 0.00 C ATOM 250 C TYR A 17 1.028 -4.784 2.686 1.00 0.00 C ATOM 251 O TYR A 17 0.175 -4.149 2.065 1.00 0.00 O ATOM 252 CB TYR A 17 3.030 -3.798 1.548 1.00 0.00 C ATOM 253 CG TYR A 17 3.851 -3.074 2.591 1.00 0.00 C ATOM 254 CD1 TYR A 17 4.843 -3.734 3.303 1.00 0.00 C ATOM 255 CD2 TYR A 17 3.633 -1.728 2.863 1.00 0.00 C ATOM 256 CE1 TYR A 17 5.596 -3.075 4.257 1.00 0.00 C ATOM 257 CE2 TYR A 17 4.381 -1.062 3.814 1.00 0.00 C ATOM 258 CZ TYR A 17 5.362 -1.740 4.509 1.00 0.00 C ATOM 259 OH TYR A 17 6.109 -1.080 5.457 1.00 0.00 O ATOM 0 H TYR A 17 1.396 -5.937 0.418 1.00 0.00 H new ATOM 0 HA TYR A 17 3.030 -5.526 2.823 1.00 0.00 H new ATOM 0 HB2 TYR A 17 3.668 -4.034 0.696 1.00 0.00 H new ATOM 0 HB3 TYR A 17 2.248 -3.130 1.186 1.00 0.00 H new ATOM 0 HD1 TYR A 17 5.030 -4.780 3.109 1.00 0.00 H new ATOM 0 HD2 TYR A 17 2.866 -1.194 2.322 1.00 0.00 H new ATOM 0 HE1 TYR A 17 6.364 -3.604 4.802 1.00 0.00 H new ATOM 0 HE2 TYR A 17 4.199 -0.016 4.013 1.00 0.00 H new ATOM 0 HH TYR A 17 5.517 -0.544 6.025 1.00 0.00 H new ATOM 269 N GLN A 18 0.834 -5.245 3.918 1.00 0.00 N ATOM 270 CA GLN A 18 -0.423 -5.030 4.632 1.00 0.00 C ATOM 271 C GLN A 18 -0.835 -3.561 4.602 1.00 0.00 C ATOM 272 O GLN A 18 -2.023 -3.239 4.616 1.00 0.00 O ATOM 273 CB GLN A 18 -0.295 -5.505 6.080 1.00 0.00 C ATOM 274 CG GLN A 18 -1.578 -6.097 6.642 1.00 0.00 C ATOM 275 CD GLN A 18 -1.470 -6.424 8.119 1.00 0.00 C ATOM 276 OE1 GLN A 18 -0.374 -6.598 8.650 1.00 0.00 O ATOM 277 NE2 GLN A 18 -2.614 -6.511 8.789 1.00 0.00 N ATOM 0 H GLN A 18 1.532 -5.771 4.444 1.00 0.00 H new ATOM 0 HA GLN A 18 -1.197 -5.610 4.128 1.00 0.00 H new ATOM 0 HB2 GLN A 18 0.497 -6.252 6.140 1.00 0.00 H new ATOM 0 HB3 GLN A 18 0.011 -4.665 6.703 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -2.396 -5.394 6.488 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -1.828 -7.003 6.090 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -3.500 -6.359 8.307 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -2.606 -6.730 9.785 1.00 0.00 H new ATOM 286 N GLU A 19 0.153 -2.673 4.559 1.00 0.00 N ATOM 287 CA GLU A 19 -0.112 -1.240 4.528 1.00 0.00 C ATOM 288 C GLU A 19 -0.825 -0.849 3.237 1.00 0.00 C ATOM 289 O GLU A 19 -1.870 -0.199 3.266 1.00 0.00 O ATOM 290 CB GLU A 19 1.196 -0.454 4.665 1.00 0.00 C ATOM 291 CG GLU A 19 1.272 0.381 5.933 1.00 0.00 C ATOM 292 CD GLU A 19 2.653 0.964 6.163 1.00 0.00 C ATOM 293 OE1 GLU A 19 3.534 0.226 6.654 1.00 0.00 O ATOM 294 OE2 GLU A 19 2.853 2.157 5.855 1.00 0.00 O ATOM 0 H GLU A 19 1.142 -2.920 4.545 1.00 0.00 H new ATOM 0 HA GLU A 19 -0.761 -0.996 5.369 1.00 0.00 H new ATOM 0 HB2 GLU A 19 2.033 -1.152 4.648 1.00 0.00 H new ATOM 0 HB3 GLU A 19 1.309 0.201 3.801 1.00 0.00 H new ATOM 0 HG2 GLU A 19 0.544 1.191 5.875 1.00 0.00 H new ATOM 0 HG3 GLU A 19 0.995 -0.236 6.788 1.00 0.00 H new ATOM 301 N CYS A 20 -0.255 -1.250 2.106 1.00 0.00 N ATOM 302 CA CYS A 20 -0.839 -0.943 0.806 1.00 0.00 C ATOM 303 C CYS A 20 -2.238 -1.536 0.690 1.00 0.00 C ATOM 304 O CYS A 20 -3.191 -0.843 0.341 1.00 0.00 O ATOM 305 CB CYS A 20 0.050 -1.486 -0.315 1.00 0.00 C ATOM 306 SG CYS A 20 -0.287 -0.779 -1.961 1.00 0.00 S ATOM 0 H CYS A 20 0.610 -1.788 2.063 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.911 0.141 0.712 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.092 -1.296 -0.059 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -0.073 -2.568 -0.367 1.00 0.00 H new ATOM 311 N GLN A 21 -2.347 -2.825 0.988 1.00 0.00 N ATOM 312 CA GLN A 21 -3.626 -3.528 0.923 1.00 0.00 C ATOM 313 C GLN A 21 -4.698 -2.803 1.734 1.00 0.00 C ATOM 314 O GLN A 21 -5.790 -2.518 1.233 1.00 0.00 O ATOM 315 CB GLN A 21 -3.465 -4.956 1.451 1.00 0.00 C ATOM 316 CG GLN A 21 -3.119 -5.974 0.376 1.00 0.00 C ATOM 317 CD GLN A 21 -4.299 -6.313 -0.514 1.00 0.00 C ATOM 318 OE1 GLN A 21 -4.185 -6.316 -1.739 1.00 0.00 O ATOM 319 NE2 GLN A 21 -5.442 -6.606 0.098 1.00 0.00 N ATOM 0 H GLN A 21 -1.562 -3.408 1.278 1.00 0.00 H new ATOM 0 HA GLN A 21 -3.942 -3.554 -0.120 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -2.685 -4.966 2.212 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -4.391 -5.259 1.940 1.00 0.00 H new ATOM 0 HG2 GLN A 21 -2.307 -5.585 -0.238 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -2.753 -6.885 0.849 1.00 0.00 H new ATOM 0 HE21 GLN A 21 -5.493 -6.592 1.117 1.00 0.00 H new ATOM 0 HE22 GLN A 21 -6.268 -6.845 -0.451 1.00 0.00 H new ATOM 328 N ASP A 22 -4.380 -2.514 2.994 1.00 0.00 N ATOM 329 CA ASP A 22 -5.310 -1.833 3.887 1.00 0.00 C ATOM 330 C ASP A 22 -5.781 -0.513 3.289 1.00 0.00 C ATOM 331 O ASP A 22 -6.952 -0.152 3.401 1.00 0.00 O ATOM 332 CB ASP A 22 -4.650 -1.582 5.245 1.00 0.00 C ATOM 333 CG ASP A 22 -4.532 -2.848 6.071 1.00 0.00 C ATOM 334 OD1 ASP A 22 -4.588 -3.948 5.483 1.00 0.00 O ATOM 335 OD2 ASP A 22 -4.385 -2.739 7.306 1.00 0.00 O ATOM 0 H ASP A 22 -3.481 -2.743 3.419 1.00 0.00 H new ATOM 0 HA ASP A 22 -6.179 -2.477 4.022 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -3.658 -1.158 5.091 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -5.231 -0.843 5.798 1.00 0.00 H new ATOM 340 N CYS A 23 -4.860 0.202 2.658 1.00 0.00 N ATOM 341 CA CYS A 23 -5.172 1.485 2.046 1.00 0.00 C ATOM 342 C CYS A 23 -6.162 1.325 0.899 1.00 0.00 C ATOM 343 O CYS A 23 -7.221 1.949 0.887 1.00 0.00 O ATOM 344 CB CYS A 23 -3.895 2.138 1.536 1.00 0.00 C ATOM 345 SG CYS A 23 -3.854 3.950 1.714 1.00 0.00 S ATOM 0 H CYS A 23 -3.887 -0.087 2.557 1.00 0.00 H new ATOM 0 HA CYS A 23 -5.631 2.119 2.805 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -3.046 1.713 2.071 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -3.768 1.885 0.483 1.00 0.00 H new ATOM 350 N CYS A 24 -5.799 0.491 -0.066 1.00 0.00 N ATOM 351 CA CYS A 24 -6.637 0.241 -1.234 1.00 0.00 C ATOM 352 C CYS A 24 -8.095 -0.001 -0.839 1.00 0.00 C ATOM 353 O CYS A 24 -8.989 0.750 -1.234 1.00 0.00 O ATOM 354 CB CYS A 24 -6.092 -0.960 -2.007 1.00 0.00 C ATOM 355 SG CYS A 24 -6.708 -1.095 -3.716 1.00 0.00 S ATOM 0 H CYS A 24 -4.921 -0.029 -0.063 1.00 0.00 H new ATOM 0 HA CYS A 24 -6.612 1.127 -1.868 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -5.004 -0.899 -2.029 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -6.349 -1.871 -1.468 1.00 0.00 H new ATOM 360 N LYS A 25 -8.330 -1.052 -0.061 1.00 0.00 N ATOM 361 CA LYS A 25 -9.682 -1.387 0.381 1.00 0.00 C ATOM 362 C LYS A 25 -10.355 -0.192 1.052 1.00 0.00 C ATOM 363 O LYS A 25 -11.523 0.100 0.793 1.00 0.00 O ATOM 364 CB LYS A 25 -9.652 -2.573 1.344 1.00 0.00 C ATOM 365 CG LYS A 25 -8.821 -3.741 0.842 1.00 0.00 C ATOM 366 CD LYS A 25 -9.061 -4.993 1.669 1.00 0.00 C ATOM 367 CE LYS A 25 -8.120 -5.060 2.859 1.00 0.00 C ATOM 368 NZ LYS A 25 -8.057 -3.765 3.592 1.00 0.00 N ATOM 0 H LYS A 25 -7.606 -1.686 0.277 1.00 0.00 H new ATOM 0 HA LYS A 25 -10.262 -1.658 -0.501 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -9.256 -2.241 2.304 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -10.672 -2.913 1.521 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -9.066 -3.941 -0.201 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -7.764 -3.478 0.877 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -10.093 -5.008 2.018 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -8.923 -5.875 1.044 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -8.450 -5.846 3.539 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -7.121 -5.332 2.517 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -7.471 -3.877 4.444 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -7.639 -3.038 2.977 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -9.017 -3.475 3.867 1.00 0.00 H new ATOM 382 N ASN A 26 -9.613 0.497 1.915 1.00 0.00 N ATOM 383 CA ASN A 26 -10.144 1.659 2.619 1.00 0.00 C ATOM 384 C ASN A 26 -10.587 2.738 1.637 1.00 0.00 C ATOM 385 O ASN A 26 -11.483 3.530 1.933 1.00 0.00 O ATOM 386 CB ASN A 26 -9.093 2.226 3.573 1.00 0.00 C ATOM 387 CG ASN A 26 -9.671 2.570 4.932 1.00 0.00 C ATOM 388 OD1 ASN A 26 -10.326 3.598 5.099 1.00 0.00 O ATOM 389 ND2 ASN A 26 -9.432 1.706 5.913 1.00 0.00 N ATOM 0 H ASN A 26 -8.645 0.271 2.143 1.00 0.00 H new ATOM 0 HA ASN A 26 -11.013 1.337 3.193 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -8.289 1.500 3.696 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -8.651 3.120 3.133 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -9.797 1.883 6.849 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -8.884 0.866 5.730 1.00 0.00 H new ATOM 396 N ALA A 27 -9.957 2.764 0.468 1.00 0.00 N ATOM 397 CA ALA A 27 -10.290 3.748 -0.554 1.00 0.00 C ATOM 398 C ALA A 27 -11.564 3.351 -1.286 1.00 0.00 C ATOM 399 O ALA A 27 -12.339 4.204 -1.718 1.00 0.00 O ATOM 400 CB ALA A 27 -9.139 3.901 -1.535 1.00 0.00 C ATOM 0 H ALA A 27 -9.214 2.116 0.205 1.00 0.00 H new ATOM 0 HA ALA A 27 -10.461 4.708 -0.066 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -9.402 4.639 -2.293 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -8.248 4.231 -1.001 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -8.941 2.943 -2.016 1.00 0.00 H new ATOM 406 N GLY A 28 -11.771 2.046 -1.423 1.00 0.00 N ATOM 407 CA GLY A 28 -12.946 1.546 -2.102 1.00 0.00 C ATOM 408 C GLY A 28 -12.605 0.491 -3.132 1.00 0.00 C ATOM 409 O GLY A 28 -13.201 0.446 -4.209 1.00 0.00 O ATOM 0 H GLY A 28 -11.141 1.324 -1.073 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -13.636 1.127 -1.370 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -13.462 2.374 -2.589 1.00 0.00 H new ATOM 413 N HIS A 29 -11.638 -0.357 -2.803 1.00 0.00 N ATOM 414 CA HIS A 29 -11.206 -1.412 -3.704 1.00 0.00 C ATOM 415 C HIS A 29 -11.154 -2.754 -2.966 1.00 0.00 C ATOM 416 O HIS A 29 -11.876 -2.957 -1.990 1.00 0.00 O ATOM 417 CB HIS A 29 -9.840 -1.048 -4.292 1.00 0.00 C ATOM 418 CG HIS A 29 -9.919 -0.062 -5.415 1.00 0.00 C ATOM 419 ND1 HIS A 29 -10.604 -0.309 -6.587 1.00 0.00 N ATOM 420 CD2 HIS A 29 -9.398 1.181 -5.542 1.00 0.00 C ATOM 421 CE1 HIS A 29 -10.498 0.738 -7.386 1.00 0.00 C ATOM 422 NE2 HIS A 29 -9.771 1.656 -6.775 1.00 0.00 N ATOM 0 H HIS A 29 -11.138 -0.332 -1.914 1.00 0.00 H new ATOM 0 HA HIS A 29 -11.921 -1.512 -4.520 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -9.211 -0.638 -3.502 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -9.353 -1.956 -4.649 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -8.800 1.702 -4.809 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -10.932 0.828 -8.371 1.00 0.00 H new ATOM 0 HE2 HIS A 29 -9.526 2.570 -7.157 1.00 0.00 H new ATOM 431 N ASN A 30 -10.308 -3.668 -3.434 1.00 0.00 N ATOM 432 CA ASN A 30 -10.183 -4.981 -2.813 1.00 0.00 C ATOM 433 C ASN A 30 -8.756 -5.226 -2.331 1.00 0.00 C ATOM 434 O ASN A 30 -8.543 -5.805 -1.266 1.00 0.00 O ATOM 435 CB ASN A 30 -10.595 -6.074 -3.798 1.00 0.00 C ATOM 436 CG ASN A 30 -12.064 -6.434 -3.682 1.00 0.00 C ATOM 437 OD1 ASN A 30 -12.918 -5.822 -4.324 1.00 0.00 O ATOM 438 ND2 ASN A 30 -12.366 -7.431 -2.858 1.00 0.00 N ATOM 0 H ASN A 30 -9.700 -3.523 -4.240 1.00 0.00 H new ATOM 0 HA ASN A 30 -10.847 -5.009 -1.949 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -10.385 -5.741 -4.814 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -9.991 -6.964 -3.622 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -13.338 -7.717 -2.738 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -11.626 -7.911 -2.345 1.00 0.00 H new ATOM 445 N GLY A 31 -7.781 -4.785 -3.120 1.00 0.00 N ATOM 446 CA GLY A 31 -6.396 -4.968 -2.756 1.00 0.00 C ATOM 447 C GLY A 31 -5.459 -4.324 -3.753 1.00 0.00 C ATOM 448 O GLY A 31 -5.900 -3.694 -4.712 1.00 0.00 O ATOM 0 H GLY A 31 -7.931 -4.303 -4.007 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -6.222 -4.543 -1.768 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -6.177 -6.034 -2.688 1.00 0.00 H new ATOM 452 N GLY A 32 -4.167 -4.483 -3.523 1.00 0.00 N ATOM 453 CA GLY A 32 -3.176 -3.909 -4.411 1.00 0.00 C ATOM 454 C GLY A 32 -1.873 -4.685 -4.405 1.00 0.00 C ATOM 455 O GLY A 32 -1.834 -5.842 -3.990 1.00 0.00 O ATOM 0 H GLY A 32 -3.783 -5.002 -2.733 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -3.574 -3.881 -5.425 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -2.982 -2.878 -4.116 1.00 0.00 H new ATOM 459 N THR A 33 -0.805 -4.045 -4.869 1.00 0.00 N ATOM 460 CA THR A 33 0.506 -4.681 -4.915 1.00 0.00 C ATOM 461 C THR A 33 1.613 -3.673 -4.623 1.00 0.00 C ATOM 462 O THR A 33 1.439 -2.468 -4.820 1.00 0.00 O ATOM 463 CB THR A 33 0.734 -5.326 -6.284 1.00 0.00 C ATOM 464 OG1 THR A 33 2.081 -5.743 -6.423 1.00 0.00 O ATOM 465 CG2 THR A 33 0.418 -4.403 -7.441 1.00 0.00 C ATOM 0 H THR A 33 -0.822 -3.087 -5.218 1.00 0.00 H new ATOM 0 HA THR A 33 0.534 -5.454 -4.147 1.00 0.00 H new ATOM 0 HB THR A 33 0.051 -6.175 -6.321 1.00 0.00 H new ATOM 0 HG1 THR A 33 2.207 -6.154 -7.304 1.00 0.00 H new ATOM 0 HG21 THR A 33 0.601 -4.923 -8.381 1.00 0.00 H new ATOM 0 HG22 THR A 33 -0.628 -4.102 -7.391 1.00 0.00 H new ATOM 0 HG23 THR A 33 1.053 -3.519 -7.385 1.00 0.00 H new ATOM 473 N CYS A 34 2.749 -4.176 -4.153 1.00 0.00 N ATOM 474 CA CYS A 34 3.890 -3.326 -3.832 1.00 0.00 C ATOM 475 C CYS A 34 4.890 -3.309 -4.983 1.00 0.00 C ATOM 476 O CYS A 34 5.297 -4.362 -5.479 1.00 0.00 O ATOM 477 CB CYS A 34 4.571 -3.819 -2.556 1.00 0.00 C ATOM 478 SG CYS A 34 5.570 -2.555 -1.712 1.00 0.00 S ATOM 0 H CYS A 34 2.905 -5.170 -3.985 1.00 0.00 H new ATOM 0 HA CYS A 34 3.527 -2.310 -3.673 1.00 0.00 H new ATOM 0 HB2 CYS A 34 3.809 -4.184 -1.868 1.00 0.00 H new ATOM 0 HB3 CYS A 34 5.210 -4.667 -2.802 1.00 0.00 H new ATOM 483 N MET A 35 5.278 -2.110 -5.410 1.00 0.00 N ATOM 484 CA MET A 35 6.221 -1.960 -6.510 1.00 0.00 C ATOM 485 C MET A 35 7.263 -0.882 -6.217 1.00 0.00 C ATOM 486 O MET A 35 7.017 0.303 -6.422 1.00 0.00 O ATOM 487 CB MET A 35 5.468 -1.612 -7.794 1.00 0.00 C ATOM 488 CG MET A 35 5.046 -2.831 -8.600 1.00 0.00 C ATOM 489 SD MET A 35 6.203 -3.221 -9.926 1.00 0.00 S ATOM 490 CE MET A 35 5.625 -2.117 -11.212 1.00 0.00 C ATOM 0 H MET A 35 4.953 -1.230 -5.010 1.00 0.00 H new ATOM 0 HA MET A 35 6.744 -2.908 -6.632 1.00 0.00 H new ATOM 0 HB2 MET A 35 4.582 -1.030 -7.540 1.00 0.00 H new ATOM 0 HB3 MET A 35 6.099 -0.977 -8.415 1.00 0.00 H new ATOM 0 HG2 MET A 35 4.959 -3.690 -7.934 1.00 0.00 H new ATOM 0 HG3 MET A 35 4.058 -2.656 -9.025 1.00 0.00 H new ATOM 0 HE1 MET A 35 6.242 -2.240 -12.102 1.00 0.00 H new ATOM 0 HE2 MET A 35 4.588 -2.352 -11.454 1.00 0.00 H new ATOM 0 HE3 MET A 35 5.692 -1.086 -10.864 1.00 0.00 H new ATOM 500 N PHE A 36 8.436 -1.307 -5.757 1.00 0.00 N ATOM 501 CA PHE A 36 9.529 -0.388 -5.457 1.00 0.00 C ATOM 502 C PHE A 36 9.072 0.778 -4.578 1.00 0.00 C ATOM 503 O PHE A 36 9.113 1.937 -4.992 1.00 0.00 O ATOM 504 CB PHE A 36 10.136 0.133 -6.758 1.00 0.00 C ATOM 505 CG PHE A 36 11.234 1.139 -6.558 1.00 0.00 C ATOM 506 CD1 PHE A 36 12.466 0.737 -6.082 1.00 0.00 C ATOM 507 CD2 PHE A 36 11.032 2.479 -6.846 1.00 0.00 C ATOM 508 CE1 PHE A 36 13.485 1.652 -5.893 1.00 0.00 C ATOM 509 CE2 PHE A 36 12.046 3.401 -6.660 1.00 0.00 C ATOM 510 CZ PHE A 36 13.275 2.986 -6.183 1.00 0.00 C ATOM 0 H PHE A 36 8.655 -2.288 -5.583 1.00 0.00 H new ATOM 0 HA PHE A 36 10.284 -0.938 -4.896 1.00 0.00 H new ATOM 0 HB2 PHE A 36 10.528 -0.710 -7.327 1.00 0.00 H new ATOM 0 HB3 PHE A 36 9.348 0.585 -7.360 1.00 0.00 H new ATOM 0 HD1 PHE A 36 12.636 -0.305 -5.854 1.00 0.00 H new ATOM 0 HD2 PHE A 36 10.073 2.807 -7.219 1.00 0.00 H new ATOM 0 HE1 PHE A 36 14.444 1.324 -5.519 1.00 0.00 H new ATOM 0 HE2 PHE A 36 11.878 4.443 -6.887 1.00 0.00 H new ATOM 0 HZ PHE A 36 14.069 3.703 -6.037 1.00 0.00 H new ATOM 520 N PHE A 37 8.659 0.462 -3.355 1.00 0.00 N ATOM 521 CA PHE A 37 8.219 1.476 -2.401 1.00 0.00 C ATOM 522 C PHE A 37 6.985 2.236 -2.887 1.00 0.00 C ATOM 523 O PHE A 37 6.625 3.267 -2.320 1.00 0.00 O ATOM 524 CB PHE A 37 9.362 2.452 -2.117 1.00 0.00 C ATOM 525 CG PHE A 37 10.673 1.766 -1.841 1.00 0.00 C ATOM 526 CD1 PHE A 37 10.707 0.567 -1.147 1.00 0.00 C ATOM 527 CD2 PHE A 37 11.866 2.317 -2.278 1.00 0.00 C ATOM 528 CE1 PHE A 37 11.905 -0.070 -0.895 1.00 0.00 C ATOM 529 CE2 PHE A 37 13.069 1.683 -2.027 1.00 0.00 C ATOM 530 CZ PHE A 37 13.088 0.487 -1.334 1.00 0.00 C ATOM 0 H PHE A 37 8.619 -0.493 -2.999 1.00 0.00 H new ATOM 0 HA PHE A 37 7.937 0.961 -1.483 1.00 0.00 H new ATOM 0 HB2 PHE A 37 9.481 3.120 -2.970 1.00 0.00 H new ATOM 0 HB3 PHE A 37 9.097 3.073 -1.261 1.00 0.00 H new ATOM 0 HD1 PHE A 37 9.785 0.126 -0.799 1.00 0.00 H new ATOM 0 HD2 PHE A 37 11.857 3.251 -2.820 1.00 0.00 H new ATOM 0 HE1 PHE A 37 11.916 -1.005 -0.354 1.00 0.00 H new ATOM 0 HE2 PHE A 37 13.993 2.122 -2.372 1.00 0.00 H new ATOM 0 HZ PHE A 37 14.026 -0.010 -1.137 1.00 0.00 H new ATOM 540 N LYS A 38 6.328 1.723 -3.924 1.00 0.00 N ATOM 541 CA LYS A 38 5.132 2.359 -4.452 1.00 0.00 C ATOM 542 C LYS A 38 3.906 1.501 -4.159 1.00 0.00 C ATOM 543 O LYS A 38 3.948 0.278 -4.288 1.00 0.00 O ATOM 544 CB LYS A 38 5.273 2.602 -5.955 1.00 0.00 C ATOM 545 CG LYS A 38 5.188 4.067 -6.337 1.00 0.00 C ATOM 546 CD LYS A 38 5.715 4.308 -7.742 1.00 0.00 C ATOM 547 CE LYS A 38 6.227 5.731 -7.910 1.00 0.00 C ATOM 548 NZ LYS A 38 5.809 6.321 -9.212 1.00 0.00 N ATOM 0 H LYS A 38 6.605 0.871 -4.412 1.00 0.00 H new ATOM 0 HA LYS A 38 5.005 3.324 -3.961 1.00 0.00 H new ATOM 0 HB2 LYS A 38 6.228 2.201 -6.293 1.00 0.00 H new ATOM 0 HB3 LYS A 38 4.492 2.051 -6.480 1.00 0.00 H new ATOM 0 HG2 LYS A 38 4.152 4.401 -6.273 1.00 0.00 H new ATOM 0 HG3 LYS A 38 5.759 4.663 -5.626 1.00 0.00 H new ATOM 0 HD2 LYS A 38 6.519 3.604 -7.956 1.00 0.00 H new ATOM 0 HD3 LYS A 38 4.923 4.117 -8.466 1.00 0.00 H new ATOM 0 HE2 LYS A 38 5.853 6.350 -7.094 1.00 0.00 H new ATOM 0 HE3 LYS A 38 7.315 5.736 -7.842 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 6.177 7.291 -9.288 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 6.187 5.745 -9.991 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 4.771 6.340 -9.267 1.00 0.00 H new ATOM 562 N CYS A 39 2.822 2.146 -3.747 1.00 0.00 N ATOM 563 CA CYS A 39 1.591 1.437 -3.418 1.00 0.00 C ATOM 564 C CYS A 39 0.557 1.576 -4.529 1.00 0.00 C ATOM 565 O CYS A 39 0.034 2.665 -4.772 1.00 0.00 O ATOM 566 CB CYS A 39 1.018 1.964 -2.100 1.00 0.00 C ATOM 567 SG CYS A 39 -0.563 1.202 -1.609 1.00 0.00 S ATOM 0 H CYS A 39 2.770 3.158 -3.633 1.00 0.00 H new ATOM 0 HA CYS A 39 1.830 0.379 -3.311 1.00 0.00 H new ATOM 0 HB2 CYS A 39 1.749 1.799 -1.308 1.00 0.00 H new ATOM 0 HB3 CYS A 39 0.878 3.042 -2.184 1.00 0.00 H new ATOM 572 N LYS A 40 0.258 0.464 -5.192 1.00 0.00 N ATOM 573 CA LYS A 40 -0.725 0.458 -6.270 1.00 0.00 C ATOM 574 C LYS A 40 -1.883 -0.472 -5.925 1.00 0.00 C ATOM 575 O LYS A 40 -1.760 -1.327 -5.051 1.00 0.00 O ATOM 576 CB LYS A 40 -0.074 0.021 -7.583 1.00 0.00 C ATOM 577 CG LYS A 40 -0.773 0.566 -8.818 1.00 0.00 C ATOM 578 CD LYS A 40 0.025 0.280 -10.080 1.00 0.00 C ATOM 579 CE LYS A 40 -0.350 1.232 -11.205 1.00 0.00 C ATOM 580 NZ LYS A 40 -1.554 0.768 -11.948 1.00 0.00 N ATOM 0 H LYS A 40 0.682 -0.444 -5.002 1.00 0.00 H new ATOM 0 HA LYS A 40 -1.111 1.470 -6.391 1.00 0.00 H new ATOM 0 HB2 LYS A 40 0.966 0.348 -7.590 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -0.066 -1.068 -7.631 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -1.764 0.120 -8.904 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -0.916 1.641 -8.712 1.00 0.00 H new ATOM 0 HD2 LYS A 40 1.090 0.370 -9.866 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -0.151 -0.748 -10.398 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -0.537 2.224 -10.794 1.00 0.00 H new ATOM 0 HE3 LYS A 40 0.488 1.326 -11.895 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -1.776 1.444 -12.706 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -1.367 -0.167 -12.362 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -2.361 0.702 -11.295 1.00 0.00 H new ATOM 594 N CYS A 41 -3.009 -0.296 -6.609 1.00 0.00 N ATOM 595 CA CYS A 41 -4.181 -1.117 -6.365 1.00 0.00 C ATOM 596 C CYS A 41 -4.334 -2.181 -7.443 1.00 0.00 C ATOM 597 O CYS A 41 -3.457 -2.356 -8.290 1.00 0.00 O ATOM 598 CB CYS A 41 -5.425 -0.238 -6.326 1.00 0.00 C ATOM 599 SG CYS A 41 -5.808 0.446 -4.681 1.00 0.00 S ATOM 0 H CYS A 41 -3.131 0.409 -7.336 1.00 0.00 H new ATOM 0 HA CYS A 41 -4.057 -1.618 -5.405 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -5.296 0.586 -7.028 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -6.279 -0.821 -6.672 1.00 0.00 H new ATOM 604 N ALA A 42 -5.456 -2.889 -7.404 1.00 0.00 N ATOM 605 CA ALA A 42 -5.733 -3.939 -8.376 1.00 0.00 C ATOM 606 C ALA A 42 -6.456 -3.381 -9.597 1.00 0.00 C ATOM 607 O ALA A 42 -5.999 -3.650 -10.728 1.00 0.00 O ATOM 608 CB ALA A 42 -6.556 -5.047 -7.735 1.00 0.00 C ATOM 609 OXT ALA A 42 -7.472 -2.678 -9.412 1.00 0.00 O ATOM 0 H ALA A 42 -6.190 -2.755 -6.708 1.00 0.00 H new ATOM 0 HA ALA A 42 -4.781 -4.353 -8.708 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -6.756 -5.825 -8.472 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -6.003 -5.474 -6.898 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -7.500 -4.637 -7.375 1.00 0.00 H new