USER MOD reduce.3.24.130724 H: found=0, std=0, add=261, rem=0, adj=8 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 35 MET CE :methyl -119:sc= -0.741 (180deg=-1.34!) USER MOD Set 1.2: A 40 LYS NZ :NH3+ 135:sc= -0.162 (180deg=0) USER MOD Set 2.1: A 16 TYR OH : rot 180:sc= -2.16 USER MOD Set 2.2: A 21 GLN : amide:sc= -2.74 K(o=-4.9,f=-6.3!) USER MOD Set 3.1: A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 3.2: A 14 TYR OH : rot 150:sc= -0.664 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot -103:sc= 1.19 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 GLN : amide:sc= -0.122 K(o=-0.12,f=-2.2!) USER MOD Single : A 25 LYS NZ :NH3+ -166:sc= -0.344 (180deg=-0.757) USER MOD Single : A 26 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 29 HIS : no HD1:sc= -0.675 K(o=-0.68,f=-1.3) USER MOD Single : A 30 ASN : amide:sc=-0.00326 X(o=-0.0033,f=0) USER MOD Single : A 33 THR OG1 : rot 44:sc= 0.349 USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 62 N CYS A 5 -3.036 6.790 -2.649 1.00 0.00 N ATOM 63 CA CYS A 5 -2.182 6.066 -1.714 1.00 0.00 C ATOM 64 C CYS A 5 -0.806 5.803 -2.323 1.00 0.00 C ATOM 65 O CYS A 5 0.183 5.662 -1.605 1.00 0.00 O ATOM 66 CB CYS A 5 -2.837 4.744 -1.309 1.00 0.00 C ATOM 67 SG CYS A 5 -2.163 4.019 0.222 1.00 0.00 S ATOM 0 HA CYS A 5 -2.053 6.685 -0.826 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.907 4.905 -1.182 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.717 4.027 -2.121 1.00 0.00 H new ATOM 72 N VAL A 6 -0.750 5.738 -3.652 1.00 0.00 N ATOM 73 CA VAL A 6 0.505 5.494 -4.356 1.00 0.00 C ATOM 74 C VAL A 6 1.594 6.459 -3.898 1.00 0.00 C ATOM 75 O VAL A 6 2.764 6.091 -3.801 1.00 0.00 O ATOM 76 CB VAL A 6 0.337 5.622 -5.878 1.00 0.00 C ATOM 77 CG1 VAL A 6 1.562 5.081 -6.598 1.00 0.00 C ATOM 78 CG2 VAL A 6 -0.927 4.911 -6.348 1.00 0.00 C ATOM 0 H VAL A 6 -1.560 5.851 -4.262 1.00 0.00 H new ATOM 0 HA VAL A 6 0.800 4.473 -4.116 1.00 0.00 H new ATOM 0 HB VAL A 6 0.237 6.680 -6.122 1.00 0.00 H new ATOM 0 HG11 VAL A 6 1.425 5.180 -7.675 1.00 0.00 H new ATOM 0 HG12 VAL A 6 2.443 5.645 -6.291 1.00 0.00 H new ATOM 0 HG13 VAL A 6 1.698 4.030 -6.345 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -1.023 5.016 -7.429 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -0.867 3.854 -6.090 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -1.796 5.354 -5.862 1.00 0.00 H new ATOM 88 N ASP A 7 1.199 7.697 -3.618 1.00 0.00 N ATOM 89 CA ASP A 7 2.140 8.717 -3.169 1.00 0.00 C ATOM 90 C ASP A 7 1.755 9.240 -1.789 1.00 0.00 C ATOM 91 O ASP A 7 1.905 10.427 -1.500 1.00 0.00 O ATOM 92 CB ASP A 7 2.189 9.872 -4.173 1.00 0.00 C ATOM 93 CG ASP A 7 3.604 10.201 -4.608 1.00 0.00 C ATOM 94 OD1 ASP A 7 4.435 10.518 -3.732 1.00 0.00 O ATOM 95 OD2 ASP A 7 3.880 10.139 -5.824 1.00 0.00 O ATOM 0 H ASP A 7 0.234 8.018 -3.694 1.00 0.00 H new ATOM 0 HA ASP A 7 3.128 8.263 -3.102 1.00 0.00 H new ATOM 0 HB2 ASP A 7 1.593 9.614 -5.049 1.00 0.00 H new ATOM 0 HB3 ASP A 7 1.734 10.757 -3.727 1.00 0.00 H new ATOM 100 N LYS A 8 1.257 8.345 -0.941 1.00 0.00 N ATOM 101 CA LYS A 8 0.849 8.716 0.409 1.00 0.00 C ATOM 102 C LYS A 8 1.406 7.733 1.434 1.00 0.00 C ATOM 103 O LYS A 8 2.089 8.128 2.380 1.00 0.00 O ATOM 104 CB LYS A 8 -0.677 8.765 0.507 1.00 0.00 C ATOM 105 CG LYS A 8 -1.194 9.906 1.368 1.00 0.00 C ATOM 106 CD LYS A 8 -2.714 9.902 1.446 1.00 0.00 C ATOM 107 CE LYS A 8 -3.230 8.727 2.262 1.00 0.00 C ATOM 108 NZ LYS A 8 -3.891 9.171 3.520 1.00 0.00 N ATOM 0 H LYS A 8 1.127 7.359 -1.165 1.00 0.00 H new ATOM 0 HA LYS A 8 1.251 9.706 0.626 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -1.094 8.859 -0.495 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -1.037 7.821 0.915 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -0.777 9.824 2.372 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -0.852 10.856 0.958 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -3.058 10.835 1.892 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -3.130 9.858 0.440 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -3.937 8.153 1.664 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -2.402 8.061 2.503 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -4.228 8.340 4.047 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -3.209 9.697 4.103 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -4.697 9.786 3.290 1.00 0.00 H new ATOM 122 N SER A 9 1.110 6.452 1.241 1.00 0.00 N ATOM 123 CA SER A 9 1.580 5.413 2.150 1.00 0.00 C ATOM 124 C SER A 9 2.918 4.847 1.684 1.00 0.00 C ATOM 125 O SER A 9 3.245 4.894 0.499 1.00 0.00 O ATOM 126 CB SER A 9 0.547 4.290 2.254 1.00 0.00 C ATOM 127 OG SER A 9 0.640 3.624 3.501 1.00 0.00 O ATOM 0 H SER A 9 0.547 6.108 0.463 1.00 0.00 H new ATOM 0 HA SER A 9 1.718 5.862 3.134 1.00 0.00 H new ATOM 0 HB2 SER A 9 -0.455 4.701 2.132 1.00 0.00 H new ATOM 0 HB3 SER A 9 0.699 3.576 1.445 1.00 0.00 H new ATOM 0 HG SER A 9 1.100 2.767 3.381 1.00 0.00 H new ATOM 133 N ARG A 10 3.691 4.314 2.626 1.00 0.00 N ATOM 134 CA ARG A 10 4.994 3.742 2.313 1.00 0.00 C ATOM 135 C ARG A 10 4.863 2.299 1.838 1.00 0.00 C ATOM 136 O ARG A 10 3.926 1.593 2.210 1.00 0.00 O ATOM 137 CB ARG A 10 5.905 3.802 3.539 1.00 0.00 C ATOM 138 CG ARG A 10 7.310 3.293 3.269 1.00 0.00 C ATOM 139 CD ARG A 10 8.302 3.816 4.294 1.00 0.00 C ATOM 140 NE ARG A 10 8.705 2.778 5.242 1.00 0.00 N ATOM 141 CZ ARG A 10 9.972 2.451 5.505 1.00 0.00 C ATOM 142 NH1 ARG A 10 10.974 3.082 4.904 1.00 0.00 N ATOM 143 NH2 ARG A 10 10.236 1.488 6.378 1.00 0.00 N ATOM 0 H ARG A 10 3.436 4.267 3.613 1.00 0.00 H new ATOM 0 HA ARG A 10 5.433 4.330 1.507 1.00 0.00 H new ATOM 0 HB2 ARG A 10 5.961 4.832 3.892 1.00 0.00 H new ATOM 0 HB3 ARG A 10 5.461 3.214 4.342 1.00 0.00 H new ATOM 0 HG2 ARG A 10 7.312 2.203 3.284 1.00 0.00 H new ATOM 0 HG3 ARG A 10 7.623 3.599 2.271 1.00 0.00 H new ATOM 0 HD2 ARG A 10 9.183 4.202 3.782 1.00 0.00 H new ATOM 0 HD3 ARG A 10 7.858 4.650 4.837 1.00 0.00 H new ATOM 0 HE ARG A 10 7.970 2.271 5.734 1.00 0.00 H new ATOM 0 HH11 ARG A 10 10.779 3.825 4.233 1.00 0.00 H new ATOM 0 HH12 ARG A 10 11.938 2.823 5.113 1.00 0.00 H new ATOM 0 HH21 ARG A 10 9.472 1.000 6.846 1.00 0.00 H new ATOM 0 HH22 ARG A 10 11.203 1.235 6.582 1.00 0.00 H new ATOM 157 N CYS A 11 5.814 1.868 1.017 1.00 0.00 N ATOM 158 CA CYS A 11 5.816 0.511 0.489 1.00 0.00 C ATOM 159 C CYS A 11 7.204 -0.111 0.620 1.00 0.00 C ATOM 160 O CYS A 11 8.188 0.588 0.860 1.00 0.00 O ATOM 161 CB CYS A 11 5.387 0.518 -0.979 1.00 0.00 C ATOM 162 SG CYS A 11 3.772 -0.265 -1.296 1.00 0.00 S ATOM 0 H CYS A 11 6.596 2.442 0.702 1.00 0.00 H new ATOM 0 HA CYS A 11 5.109 -0.085 1.065 1.00 0.00 H new ATOM 0 HB2 CYS A 11 5.352 1.549 -1.330 1.00 0.00 H new ATOM 0 HB3 CYS A 11 6.147 0.006 -1.569 1.00 0.00 H new ATOM 167 N ALA A 12 7.276 -1.425 0.453 1.00 0.00 N ATOM 168 CA ALA A 12 8.544 -2.138 0.542 1.00 0.00 C ATOM 169 C ALA A 12 9.213 -2.205 -0.825 1.00 0.00 C ATOM 170 O ALA A 12 8.684 -1.686 -1.807 1.00 0.00 O ATOM 171 CB ALA A 12 8.322 -3.536 1.099 1.00 0.00 C ATOM 0 H ALA A 12 6.471 -2.019 0.255 1.00 0.00 H new ATOM 0 HA ALA A 12 9.204 -1.596 1.219 1.00 0.00 H new ATOM 0 HB1 ALA A 12 9.276 -4.059 1.161 1.00 0.00 H new ATOM 0 HB2 ALA A 12 7.882 -3.466 2.094 1.00 0.00 H new ATOM 0 HB3 ALA A 12 7.649 -4.087 0.442 1.00 0.00 H new ATOM 177 N LYS A 13 10.375 -2.848 -0.889 1.00 0.00 N ATOM 178 CA LYS A 13 11.102 -2.978 -2.148 1.00 0.00 C ATOM 179 C LYS A 13 10.185 -3.507 -3.248 1.00 0.00 C ATOM 180 O LYS A 13 10.209 -3.020 -4.379 1.00 0.00 O ATOM 181 CB LYS A 13 12.306 -3.903 -1.970 1.00 0.00 C ATOM 182 CG LYS A 13 13.445 -3.612 -2.934 1.00 0.00 C ATOM 183 CD LYS A 13 14.724 -4.316 -2.512 1.00 0.00 C ATOM 184 CE LYS A 13 15.719 -4.396 -3.659 1.00 0.00 C ATOM 185 NZ LYS A 13 16.903 -5.228 -3.312 1.00 0.00 N ATOM 0 H LYS A 13 10.832 -3.285 -0.089 1.00 0.00 H new ATOM 0 HA LYS A 13 11.458 -1.991 -2.444 1.00 0.00 H new ATOM 0 HB2 LYS A 13 12.674 -3.814 -0.948 1.00 0.00 H new ATOM 0 HB3 LYS A 13 11.983 -4.936 -2.103 1.00 0.00 H new ATOM 0 HG2 LYS A 13 13.165 -3.933 -3.937 1.00 0.00 H new ATOM 0 HG3 LYS A 13 13.618 -2.537 -2.980 1.00 0.00 H new ATOM 0 HD2 LYS A 13 15.174 -3.784 -1.674 1.00 0.00 H new ATOM 0 HD3 LYS A 13 14.489 -5.321 -2.162 1.00 0.00 H new ATOM 0 HE2 LYS A 13 15.227 -4.814 -4.537 1.00 0.00 H new ATOM 0 HE3 LYS A 13 16.047 -3.391 -3.925 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 17.556 -5.257 -4.121 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 17.388 -4.816 -2.490 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 16.593 -6.194 -3.083 1.00 0.00 H new ATOM 199 N TYR A 14 9.367 -4.496 -2.901 1.00 0.00 N ATOM 200 CA TYR A 14 8.425 -5.090 -3.847 1.00 0.00 C ATOM 201 C TYR A 14 7.747 -6.313 -3.242 1.00 0.00 C ATOM 202 O TYR A 14 8.300 -6.973 -2.362 1.00 0.00 O ATOM 203 CB TYR A 14 9.121 -5.481 -5.156 1.00 0.00 C ATOM 204 CG TYR A 14 10.570 -5.889 -4.994 1.00 0.00 C ATOM 205 CD1 TYR A 14 10.946 -6.840 -4.054 1.00 0.00 C ATOM 206 CD2 TYR A 14 11.561 -5.322 -5.787 1.00 0.00 C ATOM 207 CE1 TYR A 14 12.268 -7.216 -3.908 1.00 0.00 C ATOM 208 CE2 TYR A 14 12.885 -5.693 -5.646 1.00 0.00 C ATOM 209 CZ TYR A 14 13.234 -6.639 -4.706 1.00 0.00 C ATOM 210 OH TYR A 14 14.551 -7.010 -4.563 1.00 0.00 O ATOM 0 H TYR A 14 9.337 -4.905 -1.967 1.00 0.00 H new ATOM 0 HA TYR A 14 7.669 -4.337 -4.068 1.00 0.00 H new ATOM 0 HB2 TYR A 14 8.573 -6.305 -5.613 1.00 0.00 H new ATOM 0 HB3 TYR A 14 9.068 -4.640 -5.847 1.00 0.00 H new ATOM 0 HD1 TYR A 14 10.193 -7.293 -3.427 1.00 0.00 H new ATOM 0 HD2 TYR A 14 11.292 -4.580 -6.525 1.00 0.00 H new ATOM 0 HE1 TYR A 14 12.543 -7.958 -3.173 1.00 0.00 H new ATOM 0 HE2 TYR A 14 13.643 -5.243 -6.270 1.00 0.00 H new ATOM 0 HH TYR A 14 15.011 -6.923 -5.424 1.00 0.00 H new ATOM 220 N GLY A 15 6.544 -6.613 -3.722 1.00 0.00 N ATOM 221 CA GLY A 15 5.814 -7.763 -3.220 1.00 0.00 C ATOM 222 C GLY A 15 4.495 -7.389 -2.570 1.00 0.00 C ATOM 223 O GLY A 15 3.819 -6.457 -3.007 1.00 0.00 O ATOM 0 H GLY A 15 6.063 -6.082 -4.448 1.00 0.00 H new ATOM 0 HA2 GLY A 15 5.625 -8.454 -4.042 1.00 0.00 H new ATOM 0 HA3 GLY A 15 6.433 -8.292 -2.495 1.00 0.00 H new ATOM 227 N TYR A 16 4.128 -8.125 -1.525 1.00 0.00 N ATOM 228 CA TYR A 16 2.881 -7.880 -0.810 1.00 0.00 C ATOM 229 C TYR A 16 3.111 -6.998 0.413 1.00 0.00 C ATOM 230 O TYR A 16 4.199 -6.991 0.990 1.00 0.00 O ATOM 231 CB TYR A 16 2.252 -9.208 -0.383 1.00 0.00 C ATOM 232 CG TYR A 16 0.763 -9.128 -0.123 1.00 0.00 C ATOM 233 CD1 TYR A 16 0.269 -8.514 1.021 1.00 0.00 C ATOM 234 CD2 TYR A 16 -0.146 -9.671 -1.021 1.00 0.00 C ATOM 235 CE1 TYR A 16 -1.090 -8.444 1.263 1.00 0.00 C ATOM 236 CE2 TYR A 16 -1.507 -9.605 -0.787 1.00 0.00 C ATOM 237 CZ TYR A 16 -1.974 -8.991 0.357 1.00 0.00 C ATOM 238 OH TYR A 16 -3.328 -8.926 0.594 1.00 0.00 O ATOM 0 H TYR A 16 4.679 -8.899 -1.154 1.00 0.00 H new ATOM 0 HA TYR A 16 2.202 -7.358 -1.484 1.00 0.00 H new ATOM 0 HB2 TYR A 16 2.436 -9.951 -1.159 1.00 0.00 H new ATOM 0 HB3 TYR A 16 2.750 -9.560 0.520 1.00 0.00 H new ATOM 0 HD1 TYR A 16 0.958 -8.084 1.733 1.00 0.00 H new ATOM 0 HD2 TYR A 16 0.216 -10.153 -1.917 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -1.458 -7.963 2.157 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -2.201 -10.032 -1.496 1.00 0.00 H new ATOM 0 HH TYR A 16 -3.810 -9.358 -0.142 1.00 0.00 H new ATOM 248 N TYR A 17 2.078 -6.261 0.804 1.00 0.00 N ATOM 249 CA TYR A 17 2.156 -5.379 1.963 1.00 0.00 C ATOM 250 C TYR A 17 0.763 -5.096 2.517 1.00 0.00 C ATOM 251 O TYR A 17 -0.002 -4.323 1.939 1.00 0.00 O ATOM 252 CB TYR A 17 2.853 -4.067 1.590 1.00 0.00 C ATOM 253 CG TYR A 17 3.322 -3.259 2.781 1.00 0.00 C ATOM 254 CD1 TYR A 17 3.850 -3.881 3.907 1.00 0.00 C ATOM 255 CD2 TYR A 17 3.238 -1.872 2.778 1.00 0.00 C ATOM 256 CE1 TYR A 17 4.280 -3.144 4.994 1.00 0.00 C ATOM 257 CE2 TYR A 17 3.668 -1.128 3.861 1.00 0.00 C ATOM 258 CZ TYR A 17 4.187 -1.769 4.967 1.00 0.00 C ATOM 259 OH TYR A 17 4.614 -1.031 6.047 1.00 0.00 O ATOM 0 H TYR A 17 1.173 -6.257 0.333 1.00 0.00 H new ATOM 0 HA TYR A 17 2.741 -5.879 2.735 1.00 0.00 H new ATOM 0 HB2 TYR A 17 3.710 -4.291 0.955 1.00 0.00 H new ATOM 0 HB3 TYR A 17 2.168 -3.459 0.998 1.00 0.00 H new ATOM 0 HD1 TYR A 17 3.925 -4.958 3.932 1.00 0.00 H new ATOM 0 HD2 TYR A 17 2.830 -1.367 1.915 1.00 0.00 H new ATOM 0 HE1 TYR A 17 4.687 -3.643 5.861 1.00 0.00 H new ATOM 0 HE2 TYR A 17 3.598 -0.050 3.841 1.00 0.00 H new ATOM 0 HH TYR A 17 4.480 -0.077 5.865 1.00 0.00 H new ATOM 269 N GLN A 18 0.436 -5.738 3.636 1.00 0.00 N ATOM 270 CA GLN A 18 -0.869 -5.568 4.271 1.00 0.00 C ATOM 271 C GLN A 18 -1.247 -4.093 4.385 1.00 0.00 C ATOM 272 O GLN A 18 -2.424 -3.740 4.316 1.00 0.00 O ATOM 273 CB GLN A 18 -0.871 -6.214 5.657 1.00 0.00 C ATOM 274 CG GLN A 18 -2.221 -6.779 6.064 1.00 0.00 C ATOM 275 CD GLN A 18 -2.099 -7.935 7.037 1.00 0.00 C ATOM 276 OE1 GLN A 18 -1.005 -8.444 7.280 1.00 0.00 O ATOM 277 NE2 GLN A 18 -3.226 -8.357 7.600 1.00 0.00 N ATOM 0 H GLN A 18 1.059 -6.383 4.123 1.00 0.00 H new ATOM 0 HA GLN A 18 -1.611 -6.060 3.642 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -0.131 -7.014 5.677 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -0.559 -5.474 6.394 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -2.820 -5.989 6.517 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -2.755 -7.113 5.174 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -4.111 -7.906 7.370 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -3.206 -9.132 8.263 1.00 0.00 H new ATOM 286 N GLU A 19 -0.245 -3.239 4.557 1.00 0.00 N ATOM 287 CA GLU A 19 -0.481 -1.803 4.677 1.00 0.00 C ATOM 288 C GLU A 19 -1.222 -1.273 3.452 1.00 0.00 C ATOM 289 O GLU A 19 -2.335 -0.758 3.562 1.00 0.00 O ATOM 290 CB GLU A 19 0.846 -1.061 4.850 1.00 0.00 C ATOM 291 CG GLU A 19 0.803 0.019 5.918 1.00 0.00 C ATOM 292 CD GLU A 19 1.644 1.228 5.559 1.00 0.00 C ATOM 293 OE1 GLU A 19 1.732 1.554 4.356 1.00 0.00 O ATOM 294 OE2 GLU A 19 2.216 1.850 6.480 1.00 0.00 O ATOM 0 H GLU A 19 0.736 -3.513 4.617 1.00 0.00 H new ATOM 0 HA GLU A 19 -1.101 -1.630 5.557 1.00 0.00 H new ATOM 0 HB2 GLU A 19 1.625 -1.780 5.103 1.00 0.00 H new ATOM 0 HB3 GLU A 19 1.127 -0.609 3.899 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -0.230 0.332 6.071 1.00 0.00 H new ATOM 0 HG3 GLU A 19 1.154 -0.396 6.863 1.00 0.00 H new ATOM 301 N CYS A 20 -0.598 -1.409 2.285 1.00 0.00 N ATOM 302 CA CYS A 20 -1.202 -0.951 1.038 1.00 0.00 C ATOM 303 C CYS A 20 -2.578 -1.575 0.847 1.00 0.00 C ATOM 304 O CYS A 20 -3.506 -0.927 0.363 1.00 0.00 O ATOM 305 CB CYS A 20 -0.303 -1.301 -0.148 1.00 0.00 C ATOM 306 SG CYS A 20 -0.334 -0.071 -1.491 1.00 0.00 S ATOM 0 H CYS A 20 0.324 -1.832 2.177 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.314 0.132 1.091 1.00 0.00 H new ATOM 0 HB2 CYS A 20 0.722 -1.411 0.206 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -0.607 -2.268 -0.548 1.00 0.00 H new ATOM 311 N GLN A 21 -2.702 -2.839 1.237 1.00 0.00 N ATOM 312 CA GLN A 21 -3.965 -3.558 1.119 1.00 0.00 C ATOM 313 C GLN A 21 -5.086 -2.796 1.818 1.00 0.00 C ATOM 314 O GLN A 21 -6.103 -2.470 1.206 1.00 0.00 O ATOM 315 CB GLN A 21 -3.833 -4.959 1.719 1.00 0.00 C ATOM 316 CG GLN A 21 -3.816 -6.068 0.680 1.00 0.00 C ATOM 317 CD GLN A 21 -5.126 -6.828 0.615 1.00 0.00 C ATOM 318 OE1 GLN A 21 -5.656 -7.083 -0.466 1.00 0.00 O ATOM 319 NE2 GLN A 21 -5.657 -7.194 1.777 1.00 0.00 N ATOM 0 H GLN A 21 -1.942 -3.388 1.638 1.00 0.00 H new ATOM 0 HA GLN A 21 -4.212 -3.645 0.061 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -2.916 -5.009 2.306 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -4.661 -5.130 2.407 1.00 0.00 H new ATOM 0 HG2 GLN A 21 -3.600 -5.640 -0.299 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -3.008 -6.763 0.909 1.00 0.00 H new ATOM 0 HE21 GLN A 21 -5.183 -6.962 2.650 1.00 0.00 H new ATOM 0 HE22 GLN A 21 -6.538 -7.707 1.796 1.00 0.00 H new ATOM 328 N ASP A 22 -4.888 -2.511 3.101 1.00 0.00 N ATOM 329 CA ASP A 22 -5.878 -1.781 3.883 1.00 0.00 C ATOM 330 C ASP A 22 -6.205 -0.447 3.221 1.00 0.00 C ATOM 331 O ASP A 22 -7.349 0.001 3.233 1.00 0.00 O ATOM 332 CB ASP A 22 -5.366 -1.544 5.305 1.00 0.00 C ATOM 333 CG ASP A 22 -5.086 -2.838 6.042 1.00 0.00 C ATOM 334 OD1 ASP A 22 -4.696 -3.825 5.384 1.00 0.00 O ATOM 335 OD2 ASP A 22 -5.257 -2.864 7.279 1.00 0.00 O ATOM 0 H ASP A 22 -4.051 -2.775 3.621 1.00 0.00 H new ATOM 0 HA ASP A 22 -6.786 -2.382 3.930 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -4.455 -0.947 5.265 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -6.103 -0.964 5.861 1.00 0.00 H new ATOM 340 N CYS A 23 -5.188 0.177 2.640 1.00 0.00 N ATOM 341 CA CYS A 23 -5.355 1.460 1.968 1.00 0.00 C ATOM 342 C CYS A 23 -6.375 1.366 0.839 1.00 0.00 C ATOM 343 O CYS A 23 -7.400 2.049 0.848 1.00 0.00 O ATOM 344 CB CYS A 23 -4.018 1.928 1.407 1.00 0.00 C ATOM 345 SG CYS A 23 -3.800 3.737 1.392 1.00 0.00 S ATOM 0 H CYS A 23 -4.235 -0.186 2.621 1.00 0.00 H new ATOM 0 HA CYS A 23 -5.721 2.178 2.702 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -3.215 1.482 1.994 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -3.914 1.553 0.389 1.00 0.00 H new ATOM 350 N CYS A 24 -6.075 0.522 -0.141 1.00 0.00 N ATOM 351 CA CYS A 24 -6.944 0.337 -1.294 1.00 0.00 C ATOM 352 C CYS A 24 -8.370 -0.026 -0.878 1.00 0.00 C ATOM 353 O CYS A 24 -9.321 0.681 -1.215 1.00 0.00 O ATOM 354 CB CYS A 24 -6.369 -0.748 -2.201 1.00 0.00 C ATOM 355 SG CYS A 24 -6.932 -0.648 -3.931 1.00 0.00 S ATOM 0 H CYS A 24 -5.230 -0.048 -0.158 1.00 0.00 H new ATOM 0 HA CYS A 24 -6.991 1.282 -1.835 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -5.281 -0.685 -2.180 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -6.639 -1.724 -1.798 1.00 0.00 H new ATOM 360 N LYS A 25 -8.516 -1.131 -0.152 1.00 0.00 N ATOM 361 CA LYS A 25 -9.834 -1.582 0.294 1.00 0.00 C ATOM 362 C LYS A 25 -10.607 -0.452 0.971 1.00 0.00 C ATOM 363 O LYS A 25 -11.832 -0.381 0.867 1.00 0.00 O ATOM 364 CB LYS A 25 -9.706 -2.780 1.239 1.00 0.00 C ATOM 365 CG LYS A 25 -9.031 -2.458 2.561 1.00 0.00 C ATOM 366 CD LYS A 25 -9.814 -3.019 3.738 1.00 0.00 C ATOM 367 CE LYS A 25 -8.891 -3.459 4.862 1.00 0.00 C ATOM 368 NZ LYS A 25 -8.518 -2.325 5.751 1.00 0.00 N ATOM 0 H LYS A 25 -7.743 -1.729 0.140 1.00 0.00 H new ATOM 0 HA LYS A 25 -10.393 -1.893 -0.589 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -10.700 -3.179 1.439 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -9.142 -3.566 0.737 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -8.022 -2.869 2.565 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -8.935 -1.378 2.668 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -10.506 -2.263 4.109 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -10.415 -3.866 3.406 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -9.380 -4.236 5.450 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -7.989 -3.900 4.439 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -7.716 -2.604 6.351 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -8.248 -1.504 5.172 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -9.329 -2.074 6.352 1.00 0.00 H new ATOM 382 N ASN A 26 -9.889 0.436 1.655 1.00 0.00 N ATOM 383 CA ASN A 26 -10.524 1.563 2.330 1.00 0.00 C ATOM 384 C ASN A 26 -10.920 2.635 1.321 1.00 0.00 C ATOM 385 O ASN A 26 -11.851 3.406 1.551 1.00 0.00 O ATOM 386 CB ASN A 26 -9.588 2.161 3.381 1.00 0.00 C ATOM 387 CG ASN A 26 -10.292 2.427 4.697 1.00 0.00 C ATOM 388 OD1 ASN A 26 -10.912 3.474 4.882 1.00 0.00 O ATOM 389 ND2 ASN A 26 -10.197 1.478 5.621 1.00 0.00 N ATOM 0 H ASN A 26 -8.875 0.397 1.756 1.00 0.00 H new ATOM 0 HA ASN A 26 -11.421 1.196 2.828 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -8.753 1.481 3.550 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -9.168 3.093 3.002 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -10.648 1.602 6.527 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -9.673 0.626 5.424 1.00 0.00 H new ATOM 396 N ALA A 27 -10.207 2.674 0.200 1.00 0.00 N ATOM 397 CA ALA A 27 -10.486 3.647 -0.848 1.00 0.00 C ATOM 398 C ALA A 27 -11.744 3.267 -1.619 1.00 0.00 C ATOM 399 O ALA A 27 -12.445 4.129 -2.150 1.00 0.00 O ATOM 400 CB ALA A 27 -9.299 3.766 -1.793 1.00 0.00 C ATOM 0 H ALA A 27 -9.432 2.043 -0.005 1.00 0.00 H new ATOM 0 HA ALA A 27 -10.654 4.616 -0.377 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -9.524 4.497 -2.570 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -8.420 4.089 -1.235 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -9.101 2.798 -2.252 1.00 0.00 H new ATOM 406 N GLY A 28 -12.026 1.968 -1.674 1.00 0.00 N ATOM 407 CA GLY A 28 -13.198 1.492 -2.378 1.00 0.00 C ATOM 408 C GLY A 28 -12.887 0.357 -3.334 1.00 0.00 C ATOM 409 O GLY A 28 -13.500 0.248 -4.396 1.00 0.00 O ATOM 0 H GLY A 28 -11.461 1.237 -1.242 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -13.941 1.158 -1.654 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -13.643 2.318 -2.933 1.00 0.00 H new ATOM 413 N HIS A 29 -11.933 -0.492 -2.961 1.00 0.00 N ATOM 414 CA HIS A 29 -11.548 -1.620 -3.801 1.00 0.00 C ATOM 415 C HIS A 29 -11.274 -2.862 -2.949 1.00 0.00 C ATOM 416 O HIS A 29 -11.859 -3.028 -1.879 1.00 0.00 O ATOM 417 CB HIS A 29 -10.317 -1.257 -4.636 1.00 0.00 C ATOM 418 CG HIS A 29 -10.378 0.115 -5.233 1.00 0.00 C ATOM 419 ND1 HIS A 29 -11.325 0.492 -6.161 1.00 0.00 N ATOM 420 CD2 HIS A 29 -9.601 1.205 -5.028 1.00 0.00 C ATOM 421 CE1 HIS A 29 -11.128 1.753 -6.502 1.00 0.00 C ATOM 422 NE2 HIS A 29 -10.088 2.209 -5.827 1.00 0.00 N ATOM 0 H HIS A 29 -11.415 -0.420 -2.086 1.00 0.00 H new ATOM 0 HA HIS A 29 -12.373 -1.849 -4.475 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -9.429 -1.332 -4.009 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -10.204 -1.988 -5.437 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -8.755 1.272 -4.360 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -11.717 2.315 -7.212 1.00 0.00 H new ATOM 0 HE2 HIS A 29 -9.709 3.154 -5.889 1.00 0.00 H new ATOM 431 N ASN A 30 -10.391 -3.737 -3.430 1.00 0.00 N ATOM 432 CA ASN A 30 -10.057 -4.960 -2.710 1.00 0.00 C ATOM 433 C ASN A 30 -8.695 -4.847 -2.030 1.00 0.00 C ATOM 434 O ASN A 30 -8.584 -5.003 -0.813 1.00 0.00 O ATOM 435 CB ASN A 30 -10.067 -6.156 -3.664 1.00 0.00 C ATOM 436 CG ASN A 30 -11.035 -7.237 -3.225 1.00 0.00 C ATOM 437 OD1 ASN A 30 -10.633 -8.358 -2.917 1.00 0.00 O ATOM 438 ND2 ASN A 30 -12.320 -6.904 -3.194 1.00 0.00 N ATOM 0 H ASN A 30 -9.896 -3.620 -4.314 1.00 0.00 H new ATOM 0 HA ASN A 30 -10.811 -5.111 -1.938 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -10.335 -5.817 -4.665 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -9.063 -6.575 -3.727 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -13.018 -7.590 -2.906 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -12.609 -5.962 -3.458 1.00 0.00 H new ATOM 445 N GLY A 31 -7.658 -4.580 -2.819 1.00 0.00 N ATOM 446 CA GLY A 31 -6.323 -4.458 -2.267 1.00 0.00 C ATOM 447 C GLY A 31 -5.332 -3.911 -3.272 1.00 0.00 C ATOM 448 O GLY A 31 -5.717 -3.247 -4.233 1.00 0.00 O ATOM 0 H GLY A 31 -7.719 -4.446 -3.828 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -6.351 -3.804 -1.395 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -5.985 -5.435 -1.922 1.00 0.00 H new ATOM 452 N GLY A 32 -4.053 -4.188 -3.050 1.00 0.00 N ATOM 453 CA GLY A 32 -3.024 -3.708 -3.954 1.00 0.00 C ATOM 454 C GLY A 32 -1.697 -4.414 -3.755 1.00 0.00 C ATOM 455 O GLY A 32 -1.620 -5.421 -3.051 1.00 0.00 O ATOM 0 H GLY A 32 -3.710 -4.736 -2.261 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -3.355 -3.848 -4.983 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -2.887 -2.637 -3.807 1.00 0.00 H new ATOM 459 N THR A 33 -0.650 -3.882 -4.378 1.00 0.00 N ATOM 460 CA THR A 33 0.682 -4.464 -4.268 1.00 0.00 C ATOM 461 C THR A 33 1.744 -3.374 -4.158 1.00 0.00 C ATOM 462 O THR A 33 1.530 -2.239 -4.589 1.00 0.00 O ATOM 463 CB THR A 33 0.973 -5.357 -5.475 1.00 0.00 C ATOM 464 OG1 THR A 33 2.331 -5.761 -5.484 1.00 0.00 O ATOM 465 CG2 THR A 33 0.686 -4.683 -6.800 1.00 0.00 C ATOM 0 H THR A 33 -0.699 -3.049 -4.964 1.00 0.00 H new ATOM 0 HA THR A 33 0.713 -5.069 -3.362 1.00 0.00 H new ATOM 0 HB THR A 33 0.307 -6.213 -5.369 1.00 0.00 H new ATOM 0 HG1 THR A 33 2.598 -6.032 -4.581 1.00 0.00 H new ATOM 0 HG21 THR A 33 0.913 -5.370 -7.615 1.00 0.00 H new ATOM 0 HG22 THR A 33 -0.366 -4.402 -6.845 1.00 0.00 H new ATOM 0 HG23 THR A 33 1.304 -3.790 -6.895 1.00 0.00 H new ATOM 473 N CYS A 34 2.888 -3.725 -3.580 1.00 0.00 N ATOM 474 CA CYS A 34 3.979 -2.786 -3.409 1.00 0.00 C ATOM 475 C CYS A 34 4.967 -2.892 -4.568 1.00 0.00 C ATOM 476 O CYS A 34 5.598 -3.932 -4.766 1.00 0.00 O ATOM 477 CB CYS A 34 4.689 -3.070 -2.089 1.00 0.00 C ATOM 478 SG CYS A 34 4.009 -2.175 -0.650 1.00 0.00 S ATOM 0 H CYS A 34 3.079 -4.661 -3.222 1.00 0.00 H new ATOM 0 HA CYS A 34 3.576 -1.773 -3.396 1.00 0.00 H new ATOM 0 HB2 CYS A 34 4.642 -4.141 -1.890 1.00 0.00 H new ATOM 0 HB3 CYS A 34 5.743 -2.812 -2.196 1.00 0.00 H new ATOM 483 N MET A 35 5.092 -1.812 -5.333 1.00 0.00 N ATOM 484 CA MET A 35 5.997 -1.782 -6.477 1.00 0.00 C ATOM 485 C MET A 35 7.090 -0.735 -6.283 1.00 0.00 C ATOM 486 O MET A 35 6.869 0.455 -6.497 1.00 0.00 O ATOM 487 CB MET A 35 5.218 -1.484 -7.759 1.00 0.00 C ATOM 488 CG MET A 35 4.702 -2.728 -8.462 1.00 0.00 C ATOM 489 SD MET A 35 5.858 -3.360 -9.693 1.00 0.00 S ATOM 490 CE MET A 35 5.938 -1.976 -10.825 1.00 0.00 C ATOM 0 H MET A 35 4.577 -0.945 -5.181 1.00 0.00 H new ATOM 0 HA MET A 35 6.468 -2.762 -6.560 1.00 0.00 H new ATOM 0 HB2 MET A 35 4.375 -0.837 -7.519 1.00 0.00 H new ATOM 0 HB3 MET A 35 5.860 -0.930 -8.444 1.00 0.00 H new ATOM 0 HG2 MET A 35 4.505 -3.504 -7.722 1.00 0.00 H new ATOM 0 HG3 MET A 35 3.752 -2.500 -8.945 1.00 0.00 H new ATOM 0 HE1 MET A 35 5.589 -2.290 -11.809 1.00 0.00 H new ATOM 0 HE2 MET A 35 5.306 -1.168 -10.457 1.00 0.00 H new ATOM 0 HE3 MET A 35 6.968 -1.626 -10.900 1.00 0.00 H new ATOM 500 N PHE A 36 8.274 -1.187 -5.884 1.00 0.00 N ATOM 501 CA PHE A 36 9.406 -0.293 -5.670 1.00 0.00 C ATOM 502 C PHE A 36 9.015 0.900 -4.795 1.00 0.00 C ATOM 503 O PHE A 36 9.095 2.052 -5.222 1.00 0.00 O ATOM 504 CB PHE A 36 9.949 0.187 -7.017 1.00 0.00 C ATOM 505 CG PHE A 36 11.046 1.205 -6.904 1.00 0.00 C ATOM 506 CD1 PHE A 36 12.210 0.900 -6.228 1.00 0.00 C ATOM 507 CD2 PHE A 36 10.911 2.461 -7.473 1.00 0.00 C ATOM 508 CE1 PHE A 36 13.228 1.829 -6.118 1.00 0.00 C ATOM 509 CE2 PHE A 36 11.924 3.396 -7.367 1.00 0.00 C ATOM 510 CZ PHE A 36 13.085 3.078 -6.688 1.00 0.00 C ATOM 0 H PHE A 36 8.475 -2.170 -5.702 1.00 0.00 H new ATOM 0 HA PHE A 36 10.185 -0.846 -5.145 1.00 0.00 H new ATOM 0 HB2 PHE A 36 10.321 -0.673 -7.575 1.00 0.00 H new ATOM 0 HB3 PHE A 36 9.130 0.613 -7.597 1.00 0.00 H new ATOM 0 HD1 PHE A 36 12.327 -0.076 -5.780 1.00 0.00 H new ATOM 0 HD2 PHE A 36 10.005 2.712 -8.005 1.00 0.00 H new ATOM 0 HE1 PHE A 36 14.134 1.578 -5.587 1.00 0.00 H new ATOM 0 HE2 PHE A 36 11.808 4.372 -7.814 1.00 0.00 H new ATOM 0 HZ PHE A 36 13.879 3.805 -6.604 1.00 0.00 H new ATOM 520 N PHE A 37 8.600 0.612 -3.566 1.00 0.00 N ATOM 521 CA PHE A 37 8.206 1.653 -2.622 1.00 0.00 C ATOM 522 C PHE A 37 6.972 2.416 -3.102 1.00 0.00 C ATOM 523 O PHE A 37 6.693 3.516 -2.626 1.00 0.00 O ATOM 524 CB PHE A 37 9.368 2.622 -2.392 1.00 0.00 C ATOM 525 CG PHE A 37 10.687 1.934 -2.171 1.00 0.00 C ATOM 526 CD1 PHE A 37 10.755 0.753 -1.447 1.00 0.00 C ATOM 527 CD2 PHE A 37 11.858 2.465 -2.689 1.00 0.00 C ATOM 528 CE1 PHE A 37 11.963 0.117 -1.244 1.00 0.00 C ATOM 529 CE2 PHE A 37 13.070 1.832 -2.489 1.00 0.00 C ATOM 530 CZ PHE A 37 13.123 0.655 -1.765 1.00 0.00 C ATOM 0 H PHE A 37 8.527 -0.337 -3.199 1.00 0.00 H new ATOM 0 HA PHE A 37 7.949 1.166 -1.681 1.00 0.00 H new ATOM 0 HB2 PHE A 37 9.453 3.286 -3.252 1.00 0.00 H new ATOM 0 HB3 PHE A 37 9.144 3.247 -1.528 1.00 0.00 H new ATOM 0 HD1 PHE A 37 9.852 0.326 -1.037 1.00 0.00 H new ATOM 0 HD2 PHE A 37 11.823 3.384 -3.255 1.00 0.00 H new ATOM 0 HE1 PHE A 37 12.001 -0.802 -0.677 1.00 0.00 H new ATOM 0 HE2 PHE A 37 13.975 2.256 -2.898 1.00 0.00 H new ATOM 0 HZ PHE A 37 14.069 0.158 -1.608 1.00 0.00 H new ATOM 540 N LYS A 38 6.231 1.826 -4.036 1.00 0.00 N ATOM 541 CA LYS A 38 5.022 2.456 -4.558 1.00 0.00 C ATOM 542 C LYS A 38 3.783 1.697 -4.097 1.00 0.00 C ATOM 543 O LYS A 38 3.761 0.468 -4.101 1.00 0.00 O ATOM 544 CB LYS A 38 5.060 2.516 -6.087 1.00 0.00 C ATOM 545 CG LYS A 38 6.340 3.120 -6.642 1.00 0.00 C ATOM 546 CD LYS A 38 6.186 4.611 -6.909 1.00 0.00 C ATOM 547 CE LYS A 38 6.665 4.987 -8.302 1.00 0.00 C ATOM 548 NZ LYS A 38 5.560 5.531 -9.141 1.00 0.00 N ATOM 0 H LYS A 38 6.445 0.917 -4.445 1.00 0.00 H new ATOM 0 HA LYS A 38 4.976 3.474 -4.171 1.00 0.00 H new ATOM 0 HB2 LYS A 38 4.942 1.508 -6.485 1.00 0.00 H new ATOM 0 HB3 LYS A 38 4.210 3.100 -6.440 1.00 0.00 H new ATOM 0 HG2 LYS A 38 7.155 2.958 -5.937 1.00 0.00 H new ATOM 0 HG3 LYS A 38 6.613 2.610 -7.566 1.00 0.00 H new ATOM 0 HD2 LYS A 38 5.140 4.895 -6.795 1.00 0.00 H new ATOM 0 HD3 LYS A 38 6.751 5.174 -6.166 1.00 0.00 H new ATOM 0 HE2 LYS A 38 7.461 5.728 -8.225 1.00 0.00 H new ATOM 0 HE3 LYS A 38 7.092 4.110 -8.788 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 5.927 5.775 -10.083 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 4.812 4.815 -9.236 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 5.169 6.383 -8.690 1.00 0.00 H new ATOM 562 N CYS A 39 2.756 2.435 -3.694 1.00 0.00 N ATOM 563 CA CYS A 39 1.519 1.824 -3.223 1.00 0.00 C ATOM 564 C CYS A 39 0.487 1.732 -4.342 1.00 0.00 C ATOM 565 O CYS A 39 -0.320 2.642 -4.531 1.00 0.00 O ATOM 566 CB CYS A 39 0.948 2.625 -2.049 1.00 0.00 C ATOM 567 SG CYS A 39 0.428 1.603 -0.632 1.00 0.00 S ATOM 0 H CYS A 39 2.755 3.455 -3.684 1.00 0.00 H new ATOM 0 HA CYS A 39 1.750 0.812 -2.890 1.00 0.00 H new ATOM 0 HB2 CYS A 39 1.699 3.339 -1.712 1.00 0.00 H new ATOM 0 HB3 CYS A 39 0.093 3.203 -2.399 1.00 0.00 H new ATOM 572 N LYS A 40 0.513 0.626 -5.079 1.00 0.00 N ATOM 573 CA LYS A 40 -0.428 0.420 -6.174 1.00 0.00 C ATOM 574 C LYS A 40 -1.593 -0.453 -5.726 1.00 0.00 C ATOM 575 O LYS A 40 -1.515 -1.134 -4.704 1.00 0.00 O ATOM 576 CB LYS A 40 0.280 -0.220 -7.371 1.00 0.00 C ATOM 577 CG LYS A 40 0.277 0.653 -8.618 1.00 0.00 C ATOM 578 CD LYS A 40 1.672 0.789 -9.212 1.00 0.00 C ATOM 579 CE LYS A 40 1.689 0.439 -10.693 1.00 0.00 C ATOM 580 NZ LYS A 40 2.803 -0.490 -11.031 1.00 0.00 N ATOM 0 H LYS A 40 1.173 -0.139 -4.939 1.00 0.00 H new ATOM 0 HA LYS A 40 -0.820 1.392 -6.475 1.00 0.00 H new ATOM 0 HB2 LYS A 40 1.311 -0.443 -7.096 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -0.201 -1.170 -7.602 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -0.395 0.224 -9.361 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -0.111 1.641 -8.370 1.00 0.00 H new ATOM 0 HD2 LYS A 40 2.028 1.810 -9.075 1.00 0.00 H new ATOM 0 HD3 LYS A 40 2.361 0.137 -8.676 1.00 0.00 H new ATOM 0 HE2 LYS A 40 0.739 -0.018 -10.969 1.00 0.00 H new ATOM 0 HE3 LYS A 40 1.786 1.352 -11.281 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 2.448 -1.247 -11.650 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 3.556 0.034 -11.521 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 3.184 -0.907 -10.158 1.00 0.00 H new ATOM 594 N CYS A 41 -2.675 -0.427 -6.495 1.00 0.00 N ATOM 595 CA CYS A 41 -3.856 -1.208 -6.181 1.00 0.00 C ATOM 596 C CYS A 41 -3.960 -2.429 -7.089 1.00 0.00 C ATOM 597 O CYS A 41 -3.031 -2.745 -7.831 1.00 0.00 O ATOM 598 CB CYS A 41 -5.100 -0.338 -6.331 1.00 0.00 C ATOM 599 SG CYS A 41 -5.567 0.564 -4.818 1.00 0.00 S ATOM 0 H CYS A 41 -2.755 0.132 -7.345 1.00 0.00 H new ATOM 0 HA CYS A 41 -3.778 -1.557 -5.151 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -4.932 0.382 -7.132 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -5.935 -0.968 -6.638 1.00 0.00 H new ATOM 604 N ALA A 42 -5.097 -3.111 -7.023 1.00 0.00 N ATOM 605 CA ALA A 42 -5.327 -4.297 -7.836 1.00 0.00 C ATOM 606 C ALA A 42 -6.726 -4.285 -8.442 1.00 0.00 C ATOM 607 O ALA A 42 -6.857 -4.627 -9.637 1.00 0.00 O ATOM 608 CB ALA A 42 -5.122 -5.554 -7.004 1.00 0.00 C ATOM 609 OXT ALA A 42 -7.682 -3.935 -7.718 1.00 0.00 O ATOM 0 H ALA A 42 -5.875 -2.862 -6.413 1.00 0.00 H new ATOM 0 HA ALA A 42 -4.606 -4.292 -8.653 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -5.297 -6.433 -7.624 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -4.101 -5.576 -6.623 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -5.821 -5.555 -6.168 1.00 0.00 H new