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 33 THR OG1 : rot 130:sc= -2.5 USER MOD Set 1.2: A 35 MET CE :methyl -154:sc= -2.89 (180deg=-2.24) USER MOD Set 2.1: A 16 TYR OH : rot -38:sc= 0.025 USER MOD Set 2.2: A 21 GLN : amide:sc= -0.376 K(o=-0.35,f=-6!) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot -160:sc= -0.149 USER MOD Single : A 13 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0759) USER MOD Single : A 14 TYR OH : rot 150:sc= -0.801 USER MOD Single : A 17 TYR OH : rot -81:sc= 0.467 USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=-0.31) USER MOD Single : A 25 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0101) USER MOD Single : A 26 ASN : amide:sc= -0.18 K(o=-0.18,f=-1.2!) USER MOD Single : A 29 HIS : no HD1:sc= -0.79 X(o=-0.79,f=-0.78) USER MOD Single : A 30 ASN : amide:sc= -0.0248 X(o=-0.025,f=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 -3.324 5.345 -3.182 1.00 0.00 N ATOM 63 CA CYS A 5 -2.477 5.451 -1.999 1.00 0.00 C ATOM 64 C CYS A 5 -0.999 5.340 -2.367 1.00 0.00 C ATOM 65 O CYS A 5 -0.170 4.962 -1.539 1.00 0.00 O ATOM 66 CB CYS A 5 -2.845 4.363 -0.987 1.00 0.00 C ATOM 67 SG CYS A 5 -2.355 4.740 0.727 1.00 0.00 S ATOM 0 HA CYS A 5 -2.645 6.431 -1.552 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.923 4.203 -1.018 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.375 3.427 -1.290 1.00 0.00 H new ATOM 72 N VAL A 6 -0.675 5.670 -3.614 1.00 0.00 N ATOM 73 CA VAL A 6 0.702 5.604 -4.090 1.00 0.00 C ATOM 74 C VAL A 6 1.601 6.580 -3.337 1.00 0.00 C ATOM 75 O VAL A 6 2.655 6.200 -2.829 1.00 0.00 O ATOM 76 CB VAL A 6 0.792 5.903 -5.593 1.00 0.00 C ATOM 77 CG1 VAL A 6 2.191 5.613 -6.114 1.00 0.00 C ATOM 78 CG2 VAL A 6 -0.251 5.109 -6.366 1.00 0.00 C ATOM 0 H VAL A 6 -1.348 5.986 -4.313 1.00 0.00 H new ATOM 0 HA VAL A 6 1.045 4.586 -3.906 1.00 0.00 H new ATOM 0 HB VAL A 6 0.586 6.963 -5.743 1.00 0.00 H new ATOM 0 HG11 VAL A 6 2.234 5.831 -7.181 1.00 0.00 H new ATOM 0 HG12 VAL A 6 2.912 6.237 -5.586 1.00 0.00 H new ATOM 0 HG13 VAL A 6 2.430 4.563 -5.948 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -0.168 5.337 -7.429 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -0.086 4.043 -6.210 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -1.247 5.377 -6.014 1.00 0.00 H new ATOM 88 N ASP A 7 1.181 7.840 -3.272 1.00 0.00 N ATOM 89 CA ASP A 7 1.953 8.868 -2.586 1.00 0.00 C ATOM 90 C ASP A 7 1.343 9.205 -1.228 1.00 0.00 C ATOM 91 O ASP A 7 1.527 10.308 -0.712 1.00 0.00 O ATOM 92 CB ASP A 7 2.053 10.138 -3.443 1.00 0.00 C ATOM 93 CG ASP A 7 0.995 10.216 -4.530 1.00 0.00 C ATOM 94 OD1 ASP A 7 -0.174 9.880 -4.245 1.00 0.00 O ATOM 95 OD2 ASP A 7 1.336 10.611 -5.664 1.00 0.00 O ATOM 0 H ASP A 7 0.310 8.173 -3.686 1.00 0.00 H new ATOM 0 HA ASP A 7 2.955 8.471 -2.425 1.00 0.00 H new ATOM 0 HB2 ASP A 7 1.965 11.011 -2.797 1.00 0.00 H new ATOM 0 HB3 ASP A 7 3.040 10.180 -3.903 1.00 0.00 H new ATOM 100 N LYS A 8 0.619 8.251 -0.650 1.00 0.00 N ATOM 101 CA LYS A 8 -0.011 8.454 0.649 1.00 0.00 C ATOM 102 C LYS A 8 0.579 7.508 1.690 1.00 0.00 C ATOM 103 O LYS A 8 0.917 7.921 2.800 1.00 0.00 O ATOM 104 CB LYS A 8 -1.522 8.244 0.543 1.00 0.00 C ATOM 105 CG LYS A 8 -2.337 9.352 1.192 1.00 0.00 C ATOM 106 CD LYS A 8 -3.802 9.273 0.794 1.00 0.00 C ATOM 107 CE LYS A 8 -4.430 7.964 1.243 1.00 0.00 C ATOM 108 NZ LYS A 8 -5.913 7.987 1.114 1.00 0.00 N ATOM 0 H LYS A 8 0.455 7.332 -1.060 1.00 0.00 H new ATOM 0 HA LYS A 8 0.182 9.479 0.966 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -1.797 8.170 -0.509 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -1.782 7.293 1.008 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -2.249 9.282 2.276 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -1.932 10.321 0.901 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -4.346 10.109 1.235 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -3.892 9.369 -0.288 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -4.026 7.145 0.648 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -4.159 7.768 2.280 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -6.303 7.076 1.430 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -6.301 8.752 1.702 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -6.173 8.148 0.120 1.00 0.00 H new ATOM 122 N SER A 9 0.703 6.237 1.323 1.00 0.00 N ATOM 123 CA SER A 9 1.256 5.228 2.221 1.00 0.00 C ATOM 124 C SER A 9 2.565 4.674 1.669 1.00 0.00 C ATOM 125 O SER A 9 2.716 4.502 0.460 1.00 0.00 O ATOM 126 CB SER A 9 0.252 4.094 2.429 1.00 0.00 C ATOM 127 OG SER A 9 0.736 3.150 3.369 1.00 0.00 O ATOM 0 H SER A 9 0.428 5.880 0.408 1.00 0.00 H new ATOM 0 HA SER A 9 1.458 5.701 3.182 1.00 0.00 H new ATOM 0 HB2 SER A 9 -0.697 4.503 2.776 1.00 0.00 H new ATOM 0 HB3 SER A 9 0.057 3.598 1.478 1.00 0.00 H new ATOM 0 HG SER A 9 0.257 2.302 3.258 1.00 0.00 H new ATOM 133 N ARG A 10 3.510 4.397 2.562 1.00 0.00 N ATOM 134 CA ARG A 10 4.805 3.865 2.166 1.00 0.00 C ATOM 135 C ARG A 10 4.738 2.355 1.966 1.00 0.00 C ATOM 136 O ARG A 10 3.918 1.673 2.579 1.00 0.00 O ATOM 137 CB ARG A 10 5.848 4.203 3.229 1.00 0.00 C ATOM 138 CG ARG A 10 7.257 3.783 2.853 1.00 0.00 C ATOM 139 CD ARG A 10 8.245 4.931 3.004 1.00 0.00 C ATOM 140 NE ARG A 10 8.638 5.485 1.710 1.00 0.00 N ATOM 141 CZ ARG A 10 9.142 6.707 1.547 1.00 0.00 C ATOM 142 NH1 ARG A 10 9.320 7.505 2.593 1.00 0.00 N ATOM 143 NH2 ARG A 10 9.469 7.131 0.334 1.00 0.00 N ATOM 0 H ARG A 10 3.401 4.533 3.567 1.00 0.00 H new ATOM 0 HA ARG A 10 5.089 4.322 1.218 1.00 0.00 H new ATOM 0 HB2 ARG A 10 5.834 5.278 3.411 1.00 0.00 H new ATOM 0 HB3 ARG A 10 5.571 3.718 4.165 1.00 0.00 H new ATOM 0 HG2 ARG A 10 7.569 2.949 3.482 1.00 0.00 H new ATOM 0 HG3 ARG A 10 7.268 3.426 1.823 1.00 0.00 H new ATOM 0 HD2 ARG A 10 7.799 5.716 3.615 1.00 0.00 H new ATOM 0 HD3 ARG A 10 9.131 4.580 3.533 1.00 0.00 H new ATOM 0 HE ARG A 10 8.519 4.901 0.882 1.00 0.00 H new ATOM 0 HH11 ARG A 10 9.070 7.183 3.528 1.00 0.00 H new ATOM 0 HH12 ARG A 10 9.706 8.440 2.461 1.00 0.00 H new ATOM 0 HH21 ARG A 10 9.334 6.522 -0.473 1.00 0.00 H new ATOM 0 HH22 ARG A 10 9.855 8.067 0.208 1.00 0.00 H new ATOM 157 N CYS A 11 5.608 1.841 1.104 1.00 0.00 N ATOM 158 CA CYS A 11 5.653 0.413 0.821 1.00 0.00 C ATOM 159 C CYS A 11 7.096 -0.086 0.798 1.00 0.00 C ATOM 160 O CYS A 11 8.036 0.706 0.856 1.00 0.00 O ATOM 161 CB CYS A 11 4.977 0.119 -0.521 1.00 0.00 C ATOM 162 SG CYS A 11 4.274 -1.552 -0.652 1.00 0.00 S ATOM 0 H CYS A 11 6.293 2.394 0.589 1.00 0.00 H new ATOM 0 HA CYS A 11 5.117 -0.111 1.612 1.00 0.00 H new ATOM 0 HB2 CYS A 11 4.183 0.848 -0.683 1.00 0.00 H new ATOM 0 HB3 CYS A 11 5.705 0.258 -1.320 1.00 0.00 H new ATOM 167 N ALA A 12 7.265 -1.402 0.711 1.00 0.00 N ATOM 168 CA ALA A 12 8.593 -2.001 0.677 1.00 0.00 C ATOM 169 C ALA A 12 9.097 -2.112 -0.757 1.00 0.00 C ATOM 170 O ALA A 12 8.431 -1.669 -1.691 1.00 0.00 O ATOM 171 CB ALA A 12 8.569 -3.370 1.341 1.00 0.00 C ATOM 0 H ALA A 12 6.498 -2.073 0.663 1.00 0.00 H new ATOM 0 HA ALA A 12 9.277 -1.357 1.229 1.00 0.00 H new ATOM 0 HB1 ALA A 12 9.567 -3.807 1.309 1.00 0.00 H new ATOM 0 HB2 ALA A 12 8.251 -3.266 2.378 1.00 0.00 H new ATOM 0 HB3 ALA A 12 7.871 -4.019 0.812 1.00 0.00 H new ATOM 177 N LYS A 13 10.279 -2.699 -0.929 1.00 0.00 N ATOM 178 CA LYS A 13 10.873 -2.858 -2.254 1.00 0.00 C ATOM 179 C LYS A 13 9.855 -3.392 -3.261 1.00 0.00 C ATOM 180 O LYS A 13 9.743 -2.878 -4.372 1.00 0.00 O ATOM 181 CB LYS A 13 12.085 -3.786 -2.182 1.00 0.00 C ATOM 182 CG LYS A 13 13.098 -3.550 -3.290 1.00 0.00 C ATOM 183 CD LYS A 13 14.487 -4.012 -2.883 1.00 0.00 C ATOM 184 CE LYS A 13 15.210 -4.687 -4.037 1.00 0.00 C ATOM 185 NZ LYS A 13 15.332 -3.788 -5.218 1.00 0.00 N ATOM 0 H LYS A 13 10.845 -3.073 -0.167 1.00 0.00 H new ATOM 0 HA LYS A 13 11.197 -1.875 -2.596 1.00 0.00 H new ATOM 0 HB2 LYS A 13 12.576 -3.654 -1.218 1.00 0.00 H new ATOM 0 HB3 LYS A 13 11.744 -4.820 -2.227 1.00 0.00 H new ATOM 0 HG2 LYS A 13 12.786 -4.081 -4.189 1.00 0.00 H new ATOM 0 HG3 LYS A 13 13.125 -2.489 -3.540 1.00 0.00 H new ATOM 0 HD2 LYS A 13 15.069 -3.158 -2.538 1.00 0.00 H new ATOM 0 HD3 LYS A 13 14.410 -4.705 -2.045 1.00 0.00 H new ATOM 0 HE2 LYS A 13 16.203 -4.996 -3.712 1.00 0.00 H new ATOM 0 HE3 LYS A 13 14.673 -5.591 -4.323 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 15.904 -4.254 -5.951 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 14.386 -3.581 -5.596 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 15.792 -2.900 -4.932 1.00 0.00 H new ATOM 199 N TYR A 14 9.113 -4.421 -2.865 1.00 0.00 N ATOM 200 CA TYR A 14 8.103 -5.011 -3.734 1.00 0.00 C ATOM 201 C TYR A 14 7.454 -6.222 -3.074 1.00 0.00 C ATOM 202 O TYR A 14 7.988 -6.781 -2.116 1.00 0.00 O ATOM 203 CB TYR A 14 8.711 -5.420 -5.078 1.00 0.00 C ATOM 204 CG TYR A 14 10.098 -6.016 -4.973 1.00 0.00 C ATOM 205 CD1 TYR A 14 10.353 -7.085 -4.123 1.00 0.00 C ATOM 206 CD2 TYR A 14 11.150 -5.514 -5.728 1.00 0.00 C ATOM 207 CE1 TYR A 14 11.618 -7.634 -4.028 1.00 0.00 C ATOM 208 CE2 TYR A 14 12.418 -6.057 -5.638 1.00 0.00 C ATOM 209 CZ TYR A 14 12.645 -7.117 -4.786 1.00 0.00 C ATOM 210 OH TYR A 14 13.906 -7.661 -4.694 1.00 0.00 O ATOM 0 H TYR A 14 9.192 -4.863 -1.949 1.00 0.00 H new ATOM 0 HA TYR A 14 7.338 -4.255 -3.908 1.00 0.00 H new ATOM 0 HB2 TYR A 14 8.052 -6.143 -5.558 1.00 0.00 H new ATOM 0 HB3 TYR A 14 8.751 -4.546 -5.728 1.00 0.00 H new ATOM 0 HD1 TYR A 14 9.550 -7.493 -3.527 1.00 0.00 H new ATOM 0 HD2 TYR A 14 10.974 -4.685 -6.397 1.00 0.00 H new ATOM 0 HE1 TYR A 14 11.800 -8.465 -3.362 1.00 0.00 H new ATOM 0 HE2 TYR A 14 13.225 -5.654 -6.231 1.00 0.00 H new ATOM 0 HH TYR A 14 14.370 -7.558 -5.551 1.00 0.00 H new ATOM 220 N GLY A 15 6.300 -6.624 -3.596 1.00 0.00 N ATOM 221 CA GLY A 15 5.600 -7.771 -3.046 1.00 0.00 C ATOM 222 C GLY A 15 4.259 -7.406 -2.439 1.00 0.00 C ATOM 223 O GLY A 15 3.478 -6.669 -3.040 1.00 0.00 O ATOM 0 H GLY A 15 5.838 -6.178 -4.388 1.00 0.00 H new ATOM 0 HA2 GLY A 15 5.448 -8.510 -3.833 1.00 0.00 H new ATOM 0 HA3 GLY A 15 6.223 -8.240 -2.284 1.00 0.00 H new ATOM 227 N TYR A 16 3.988 -7.932 -1.248 1.00 0.00 N ATOM 228 CA TYR A 16 2.731 -7.667 -0.561 1.00 0.00 C ATOM 229 C TYR A 16 2.961 -6.909 0.743 1.00 0.00 C ATOM 230 O TYR A 16 3.801 -7.292 1.556 1.00 0.00 O ATOM 231 CB TYR A 16 2.002 -8.979 -0.273 1.00 0.00 C ATOM 232 CG TYR A 16 0.537 -8.802 0.058 1.00 0.00 C ATOM 233 CD1 TYR A 16 0.142 -8.221 1.258 1.00 0.00 C ATOM 234 CD2 TYR A 16 -0.451 -9.216 -0.826 1.00 0.00 C ATOM 235 CE1 TYR A 16 -1.195 -8.059 1.566 1.00 0.00 C ATOM 236 CE2 TYR A 16 -1.790 -9.056 -0.526 1.00 0.00 C ATOM 237 CZ TYR A 16 -2.157 -8.477 0.671 1.00 0.00 C ATOM 238 OH TYR A 16 -3.490 -8.317 0.973 1.00 0.00 O ATOM 0 H TYR A 16 4.624 -8.545 -0.739 1.00 0.00 H new ATOM 0 HA TYR A 16 2.118 -7.046 -1.214 1.00 0.00 H new ATOM 0 HB2 TYR A 16 2.093 -9.633 -1.141 1.00 0.00 H new ATOM 0 HB3 TYR A 16 2.495 -9.483 0.559 1.00 0.00 H new ATOM 0 HD1 TYR A 16 0.893 -7.891 1.961 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -0.168 -9.671 -1.764 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -1.485 -7.607 2.503 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -2.546 -9.383 -1.225 1.00 0.00 H new ATOM 0 HH TYR A 16 -3.632 -8.490 1.927 1.00 0.00 H new ATOM 248 N TYR A 17 2.198 -5.838 0.939 1.00 0.00 N ATOM 249 CA TYR A 17 2.305 -5.029 2.148 1.00 0.00 C ATOM 250 C TYR A 17 0.918 -4.696 2.687 1.00 0.00 C ATOM 251 O TYR A 17 0.179 -3.911 2.090 1.00 0.00 O ATOM 252 CB TYR A 17 3.091 -3.743 1.863 1.00 0.00 C ATOM 253 CG TYR A 17 3.510 -2.983 3.107 1.00 0.00 C ATOM 254 CD1 TYR A 17 3.765 -3.644 4.304 1.00 0.00 C ATOM 255 CD2 TYR A 17 3.655 -1.600 3.080 1.00 0.00 C ATOM 256 CE1 TYR A 17 4.151 -2.950 5.435 1.00 0.00 C ATOM 257 CE2 TYR A 17 4.042 -0.900 4.208 1.00 0.00 C ATOM 258 CZ TYR A 17 4.289 -1.580 5.382 1.00 0.00 C ATOM 259 OH TYR A 17 4.672 -0.886 6.506 1.00 0.00 O ATOM 0 H TYR A 17 1.497 -5.510 0.274 1.00 0.00 H new ATOM 0 HA TYR A 17 2.842 -5.603 2.903 1.00 0.00 H new ATOM 0 HB2 TYR A 17 3.982 -3.995 1.287 1.00 0.00 H new ATOM 0 HB3 TYR A 17 2.482 -3.089 1.239 1.00 0.00 H new ATOM 0 HD1 TYR A 17 3.660 -4.718 4.350 1.00 0.00 H new ATOM 0 HD2 TYR A 17 3.462 -1.064 2.163 1.00 0.00 H new ATOM 0 HE1 TYR A 17 4.344 -3.479 6.357 1.00 0.00 H new ATOM 0 HE2 TYR A 17 4.150 0.174 4.170 1.00 0.00 H new ATOM 0 HH TYR A 17 3.893 -0.743 7.084 1.00 0.00 H new ATOM 269 N GLN A 18 0.566 -5.309 3.814 1.00 0.00 N ATOM 270 CA GLN A 18 -0.740 -5.098 4.438 1.00 0.00 C ATOM 271 C GLN A 18 -1.113 -3.618 4.478 1.00 0.00 C ATOM 272 O GLN A 18 -2.289 -3.264 4.399 1.00 0.00 O ATOM 273 CB GLN A 18 -0.746 -5.673 5.856 1.00 0.00 C ATOM 274 CG GLN A 18 -2.109 -6.176 6.302 1.00 0.00 C ATOM 275 CD GLN A 18 -2.147 -6.528 7.775 1.00 0.00 C ATOM 276 OE1 GLN A 18 -1.658 -5.777 8.619 1.00 0.00 O ATOM 277 NE2 GLN A 18 -2.731 -7.678 8.094 1.00 0.00 N ATOM 0 H GLN A 18 1.170 -5.959 4.317 1.00 0.00 H new ATOM 0 HA GLN A 18 -1.483 -5.616 3.831 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -0.030 -6.493 5.910 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -0.405 -4.906 6.552 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -2.859 -5.413 6.095 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -2.378 -7.054 5.715 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -3.124 -8.271 7.363 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -2.787 -7.968 9.070 1.00 0.00 H new ATOM 286 N GLU A 19 -0.108 -2.758 4.600 1.00 0.00 N ATOM 287 CA GLU A 19 -0.341 -1.320 4.647 1.00 0.00 C ATOM 288 C GLU A 19 -0.953 -0.827 3.340 1.00 0.00 C ATOM 289 O GLU A 19 -1.892 -0.031 3.344 1.00 0.00 O ATOM 290 CB GLU A 19 0.970 -0.580 4.922 1.00 0.00 C ATOM 291 CG GLU A 19 0.803 0.641 5.813 1.00 0.00 C ATOM 292 CD GLU A 19 1.858 0.719 6.899 1.00 0.00 C ATOM 293 OE1 GLU A 19 2.065 -0.293 7.600 1.00 0.00 O ATOM 294 OE2 GLU A 19 2.478 1.793 7.047 1.00 0.00 O ATOM 0 H GLU A 19 0.873 -3.031 4.668 1.00 0.00 H new ATOM 0 HA GLU A 19 -1.042 -1.115 5.456 1.00 0.00 H new ATOM 0 HB2 GLU A 19 1.675 -1.268 5.390 1.00 0.00 H new ATOM 0 HB3 GLU A 19 1.409 -0.270 3.974 1.00 0.00 H new ATOM 0 HG2 GLU A 19 0.850 1.542 5.201 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -0.185 0.618 6.272 1.00 0.00 H new ATOM 301 N CYS A 20 -0.413 -1.305 2.225 1.00 0.00 N ATOM 302 CA CYS A 20 -0.903 -0.913 0.909 1.00 0.00 C ATOM 303 C CYS A 20 -2.291 -1.487 0.647 1.00 0.00 C ATOM 304 O CYS A 20 -3.238 -0.747 0.378 1.00 0.00 O ATOM 305 CB CYS A 20 0.065 -1.378 -0.178 1.00 0.00 C ATOM 306 SG CYS A 20 -0.211 -0.604 -1.806 1.00 0.00 S ATOM 0 H CYS A 20 0.365 -1.965 2.206 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.971 0.175 0.887 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.084 -1.166 0.144 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -0.018 -2.460 -0.284 1.00 0.00 H new ATOM 311 N GLN A 21 -2.406 -2.809 0.723 1.00 0.00 N ATOM 312 CA GLN A 21 -3.682 -3.479 0.488 1.00 0.00 C ATOM 313 C GLN A 21 -4.778 -2.900 1.379 1.00 0.00 C ATOM 314 O GLN A 21 -5.946 -2.848 0.989 1.00 0.00 O ATOM 315 CB GLN A 21 -3.551 -4.984 0.725 1.00 0.00 C ATOM 316 CG GLN A 21 -3.236 -5.353 2.160 1.00 0.00 C ATOM 317 CD GLN A 21 -4.226 -6.343 2.743 1.00 0.00 C ATOM 318 OE1 GLN A 21 -3.839 -7.384 3.275 1.00 0.00 O ATOM 319 NE2 GLN A 21 -5.511 -6.023 2.646 1.00 0.00 N ATOM 0 H GLN A 21 -1.634 -3.437 0.945 1.00 0.00 H new ATOM 0 HA GLN A 21 -3.961 -3.310 -0.552 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -4.481 -5.471 0.430 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -2.767 -5.377 0.078 1.00 0.00 H new ATOM 0 HG2 GLN A 21 -2.233 -5.777 2.210 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -3.231 -4.450 2.770 1.00 0.00 H new ATOM 0 HE21 GLN A 21 -5.787 -5.150 2.197 1.00 0.00 H new ATOM 0 HE22 GLN A 21 -6.223 -6.651 3.021 1.00 0.00 H new ATOM 328 N ASP A 22 -4.393 -2.460 2.573 1.00 0.00 N ATOM 329 CA ASP A 22 -5.341 -1.881 3.516 1.00 0.00 C ATOM 330 C ASP A 22 -5.834 -0.528 3.017 1.00 0.00 C ATOM 331 O ASP A 22 -7.030 -0.245 3.038 1.00 0.00 O ATOM 332 CB ASP A 22 -4.694 -1.725 4.893 1.00 0.00 C ATOM 333 CG ASP A 22 -5.673 -1.226 5.939 1.00 0.00 C ATOM 334 OD1 ASP A 22 -6.474 -2.045 6.440 1.00 0.00 O ATOM 335 OD2 ASP A 22 -5.640 -0.019 6.256 1.00 0.00 O ATOM 0 H ASP A 22 -3.431 -2.494 2.910 1.00 0.00 H new ATOM 0 HA ASP A 22 -6.194 -2.555 3.600 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -4.285 -2.684 5.210 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -3.857 -1.030 4.822 1.00 0.00 H new ATOM 340 N CYS A 23 -4.901 0.300 2.562 1.00 0.00 N ATOM 341 CA CYS A 23 -5.231 1.621 2.050 1.00 0.00 C ATOM 342 C CYS A 23 -6.235 1.529 0.908 1.00 0.00 C ATOM 343 O CYS A 23 -7.301 2.142 0.949 1.00 0.00 O ATOM 344 CB CYS A 23 -3.963 2.310 1.565 1.00 0.00 C ATOM 345 SG CYS A 23 -3.938 4.113 1.832 1.00 0.00 S ATOM 0 H CYS A 23 -3.906 0.077 2.538 1.00 0.00 H new ATOM 0 HA CYS A 23 -5.682 2.201 2.855 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -3.106 1.868 2.073 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -3.840 2.111 0.500 1.00 0.00 H new ATOM 350 N CYS A 24 -5.875 0.763 -0.113 1.00 0.00 N ATOM 351 CA CYS A 24 -6.728 0.583 -1.284 1.00 0.00 C ATOM 352 C CYS A 24 -8.132 0.123 -0.892 1.00 0.00 C ATOM 353 O CYS A 24 -9.118 0.809 -1.167 1.00 0.00 O ATOM 354 CB CYS A 24 -6.098 -0.429 -2.241 1.00 0.00 C ATOM 355 SG CYS A 24 -6.836 -0.434 -3.906 1.00 0.00 S ATOM 0 H CYS A 24 -4.993 0.253 -0.155 1.00 0.00 H new ATOM 0 HA CYS A 24 -6.818 1.549 -1.781 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -5.032 -0.217 -2.328 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -6.190 -1.426 -1.811 1.00 0.00 H new ATOM 360 N LYS A 25 -8.220 -1.047 -0.260 1.00 0.00 N ATOM 361 CA LYS A 25 -9.509 -1.597 0.154 1.00 0.00 C ATOM 362 C LYS A 25 -10.328 -0.570 0.933 1.00 0.00 C ATOM 363 O LYS A 25 -11.559 -0.583 0.889 1.00 0.00 O ATOM 364 CB LYS A 25 -9.308 -2.863 0.994 1.00 0.00 C ATOM 365 CG LYS A 25 -8.715 -2.606 2.371 1.00 0.00 C ATOM 366 CD LYS A 25 -9.482 -3.346 3.455 1.00 0.00 C ATOM 367 CE LYS A 25 -9.096 -2.856 4.842 1.00 0.00 C ATOM 368 NZ LYS A 25 -9.732 -1.550 5.166 1.00 0.00 N ATOM 0 H LYS A 25 -7.417 -1.630 -0.024 1.00 0.00 H new ATOM 0 HA LYS A 25 -10.064 -1.856 -0.748 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -10.269 -3.365 1.112 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.656 -3.547 0.451 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -7.671 -2.920 2.383 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -8.728 -1.536 2.580 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -10.553 -3.208 3.304 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -9.284 -4.415 3.377 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -9.391 -3.598 5.584 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -8.012 -2.757 4.904 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -9.513 -1.292 6.149 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -9.366 -0.817 4.525 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -10.763 -1.627 5.050 1.00 0.00 H new ATOM 382 N ASN A 26 -9.642 0.321 1.641 1.00 0.00 N ATOM 383 CA ASN A 26 -10.311 1.354 2.421 1.00 0.00 C ATOM 384 C ASN A 26 -10.748 2.511 1.528 1.00 0.00 C ATOM 385 O ASN A 26 -11.665 3.259 1.868 1.00 0.00 O ATOM 386 CB ASN A 26 -9.385 1.869 3.523 1.00 0.00 C ATOM 387 CG ASN A 26 -10.057 1.886 4.882 1.00 0.00 C ATOM 388 OD1 ASN A 26 -11.283 1.928 4.980 1.00 0.00 O ATOM 389 ND2 ASN A 26 -9.255 1.853 5.940 1.00 0.00 N ATOM 0 H ASN A 26 -8.624 0.348 1.690 1.00 0.00 H new ATOM 0 HA ASN A 26 -11.198 0.914 2.877 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -8.495 1.241 3.569 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -9.052 2.876 3.273 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -9.650 1.862 6.880 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -8.244 1.819 5.812 1.00 0.00 H new ATOM 396 N ALA A 27 -10.086 2.653 0.384 1.00 0.00 N ATOM 397 CA ALA A 27 -10.407 3.719 -0.555 1.00 0.00 C ATOM 398 C ALA A 27 -11.674 3.392 -1.333 1.00 0.00 C ATOM 399 O ALA A 27 -12.445 4.283 -1.693 1.00 0.00 O ATOM 400 CB ALA A 27 -9.244 3.950 -1.510 1.00 0.00 C ATOM 0 H ALA A 27 -9.325 2.043 0.086 1.00 0.00 H new ATOM 0 HA ALA A 27 -10.582 4.633 0.012 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -9.498 4.749 -2.206 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -8.357 4.232 -0.942 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -9.043 3.035 -2.067 1.00 0.00 H new ATOM 406 N GLY A 28 -11.884 2.107 -1.589 1.00 0.00 N ATOM 407 CA GLY A 28 -13.057 1.676 -2.320 1.00 0.00 C ATOM 408 C GLY A 28 -12.750 0.573 -3.314 1.00 0.00 C ATOM 409 O GLY A 28 -13.316 0.539 -4.406 1.00 0.00 O ATOM 0 H GLY A 28 -11.259 1.354 -1.301 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -13.812 1.326 -1.616 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -13.485 2.528 -2.848 1.00 0.00 H new ATOM 413 N HIS A 29 -11.851 -0.331 -2.936 1.00 0.00 N ATOM 414 CA HIS A 29 -11.473 -1.438 -3.803 1.00 0.00 C ATOM 415 C HIS A 29 -11.302 -2.726 -2.992 1.00 0.00 C ATOM 416 O HIS A 29 -11.950 -2.904 -1.961 1.00 0.00 O ATOM 417 CB HIS A 29 -10.184 -1.094 -4.556 1.00 0.00 C ATOM 418 CG HIS A 29 -10.201 0.266 -5.181 1.00 0.00 C ATOM 419 ND1 HIS A 29 -11.061 0.614 -6.202 1.00 0.00 N ATOM 420 CD2 HIS A 29 -9.456 1.369 -4.928 1.00 0.00 C ATOM 421 CE1 HIS A 29 -10.844 1.870 -6.550 1.00 0.00 C ATOM 422 NE2 HIS A 29 -9.876 2.351 -5.792 1.00 0.00 N ATOM 0 H HIS A 29 -11.372 -0.317 -2.036 1.00 0.00 H new ATOM 0 HA HIS A 29 -12.269 -1.603 -4.530 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -9.342 -1.158 -3.867 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -10.017 -1.840 -5.333 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -8.677 1.459 -4.185 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -11.369 2.411 -7.323 1.00 0.00 H new ATOM 0 HE2 HIS A 29 -9.501 3.298 -5.840 1.00 0.00 H new ATOM 431 N ASN A 30 -10.434 -3.622 -3.459 1.00 0.00 N ATOM 432 CA ASN A 30 -10.196 -4.885 -2.769 1.00 0.00 C ATOM 433 C ASN A 30 -8.810 -4.908 -2.131 1.00 0.00 C ATOM 434 O ASN A 30 -8.664 -5.241 -0.955 1.00 0.00 O ATOM 435 CB ASN A 30 -10.343 -6.056 -3.744 1.00 0.00 C ATOM 436 CG ASN A 30 -11.441 -7.017 -3.331 1.00 0.00 C ATOM 437 OD1 ASN A 30 -12.383 -7.263 -4.084 1.00 0.00 O ATOM 438 ND2 ASN A 30 -11.325 -7.566 -2.128 1.00 0.00 N ATOM 0 H ASN A 30 -9.886 -3.496 -4.310 1.00 0.00 H new ATOM 0 HA ASN A 30 -10.939 -4.983 -1.977 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -10.557 -5.671 -4.741 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -9.397 -6.594 -3.807 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -12.034 -8.220 -1.795 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -10.527 -7.334 -1.536 1.00 0.00 H new ATOM 445 N GLY A 31 -7.795 -4.553 -2.913 1.00 0.00 N ATOM 446 CA GLY A 31 -6.438 -4.542 -2.405 1.00 0.00 C ATOM 447 C GLY A 31 -5.464 -3.912 -3.380 1.00 0.00 C ATOM 448 O GLY A 31 -5.860 -3.136 -4.249 1.00 0.00 O ATOM 0 H GLY A 31 -7.890 -4.273 -3.889 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -6.410 -3.995 -1.462 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -6.124 -5.564 -2.191 1.00 0.00 H new ATOM 452 N GLY A 32 -4.187 -4.246 -3.235 1.00 0.00 N ATOM 453 CA GLY A 32 -3.173 -3.699 -4.117 1.00 0.00 C ATOM 454 C GLY A 32 -1.880 -4.490 -4.077 1.00 0.00 C ATOM 455 O GLY A 32 -1.842 -5.605 -3.556 1.00 0.00 O ATOM 0 H GLY A 32 -3.836 -4.886 -2.523 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -3.554 -3.684 -5.138 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -2.971 -2.665 -3.836 1.00 0.00 H new ATOM 459 N THR A 33 -0.818 -3.912 -4.628 1.00 0.00 N ATOM 460 CA THR A 33 0.483 -4.570 -4.654 1.00 0.00 C ATOM 461 C THR A 33 1.601 -3.585 -4.333 1.00 0.00 C ATOM 462 O THR A 33 1.370 -2.382 -4.214 1.00 0.00 O ATOM 463 CB THR A 33 0.726 -5.209 -6.022 1.00 0.00 C ATOM 464 OG1 THR A 33 2.011 -5.804 -6.075 1.00 0.00 O ATOM 465 CG2 THR A 33 0.627 -4.226 -7.168 1.00 0.00 C ATOM 0 H THR A 33 -0.833 -2.989 -5.063 1.00 0.00 H new ATOM 0 HA THR A 33 0.483 -5.348 -3.891 1.00 0.00 H new ATOM 0 HB THR A 33 -0.060 -5.955 -6.137 1.00 0.00 H new ATOM 0 HG1 THR A 33 1.933 -6.722 -6.409 1.00 0.00 H new ATOM 0 HG21 THR A 33 0.810 -4.745 -8.109 1.00 0.00 H new ATOM 0 HG22 THR A 33 -0.370 -3.785 -7.184 1.00 0.00 H new ATOM 0 HG23 THR A 33 1.370 -3.439 -7.037 1.00 0.00 H new ATOM 473 N CYS A 34 2.816 -4.107 -4.193 1.00 0.00 N ATOM 474 CA CYS A 34 3.978 -3.282 -3.883 1.00 0.00 C ATOM 475 C CYS A 34 4.958 -3.263 -5.051 1.00 0.00 C ATOM 476 O CYS A 34 5.376 -4.315 -5.537 1.00 0.00 O ATOM 477 CB CYS A 34 4.673 -3.806 -2.629 1.00 0.00 C ATOM 478 SG CYS A 34 5.654 -2.554 -1.749 1.00 0.00 S ATOM 0 H CYS A 34 3.021 -5.101 -4.290 1.00 0.00 H new ATOM 0 HA CYS A 34 3.635 -2.263 -3.704 1.00 0.00 H new ATOM 0 HB2 CYS A 34 3.921 -4.207 -1.950 1.00 0.00 H new ATOM 0 HB3 CYS A 34 5.325 -4.634 -2.907 1.00 0.00 H new ATOM 483 N MET A 35 5.318 -2.062 -5.500 1.00 0.00 N ATOM 484 CA MET A 35 6.243 -1.911 -6.617 1.00 0.00 C ATOM 485 C MET A 35 7.301 -0.842 -6.343 1.00 0.00 C ATOM 486 O MET A 35 7.041 0.352 -6.478 1.00 0.00 O ATOM 487 CB MET A 35 5.470 -1.556 -7.889 1.00 0.00 C ATOM 488 CG MET A 35 5.095 -2.767 -8.729 1.00 0.00 C ATOM 489 SD MET A 35 3.410 -3.332 -8.420 1.00 0.00 S ATOM 490 CE MET A 35 3.690 -5.074 -8.112 1.00 0.00 C ATOM 0 H MET A 35 4.983 -1.182 -5.107 1.00 0.00 H new ATOM 0 HA MET A 35 6.758 -2.863 -6.748 1.00 0.00 H new ATOM 0 HB2 MET A 35 4.562 -1.019 -7.615 1.00 0.00 H new ATOM 0 HB3 MET A 35 6.072 -0.877 -8.493 1.00 0.00 H new ATOM 0 HG2 MET A 35 5.203 -2.519 -9.785 1.00 0.00 H new ATOM 0 HG3 MET A 35 5.791 -3.579 -8.519 1.00 0.00 H new ATOM 0 HE1 MET A 35 2.789 -5.636 -8.358 1.00 0.00 H new ATOM 0 HE2 MET A 35 4.517 -5.424 -8.730 1.00 0.00 H new ATOM 0 HE3 MET A 35 3.935 -5.223 -7.060 1.00 0.00 H new ATOM 500 N PHE A 36 8.502 -1.282 -5.980 1.00 0.00 N ATOM 501 CA PHE A 36 9.614 -0.374 -5.712 1.00 0.00 C ATOM 502 C PHE A 36 9.199 0.791 -4.808 1.00 0.00 C ATOM 503 O PHE A 36 9.233 1.950 -5.219 1.00 0.00 O ATOM 504 CB PHE A 36 10.175 0.154 -7.032 1.00 0.00 C ATOM 505 CG PHE A 36 11.279 1.158 -6.870 1.00 0.00 C ATOM 506 CD1 PHE A 36 12.527 0.758 -6.435 1.00 0.00 C ATOM 507 CD2 PHE A 36 11.068 2.498 -7.154 1.00 0.00 C ATOM 508 CE1 PHE A 36 13.552 1.673 -6.283 1.00 0.00 C ATOM 509 CE2 PHE A 36 12.087 3.420 -7.005 1.00 0.00 C ATOM 510 CZ PHE A 36 13.331 3.007 -6.568 1.00 0.00 C ATOM 0 H PHE A 36 8.732 -2.269 -5.864 1.00 0.00 H new ATOM 0 HA PHE A 36 10.384 -0.935 -5.183 1.00 0.00 H new ATOM 0 HB2 PHE A 36 10.546 -0.686 -7.619 1.00 0.00 H new ATOM 0 HB3 PHE A 36 9.365 0.609 -7.603 1.00 0.00 H new ATOM 0 HD1 PHE A 36 12.705 -0.283 -6.211 1.00 0.00 H new ATOM 0 HD2 PHE A 36 10.097 2.825 -7.495 1.00 0.00 H new ATOM 0 HE1 PHE A 36 14.523 1.346 -5.942 1.00 0.00 H new ATOM 0 HE2 PHE A 36 11.911 4.462 -7.230 1.00 0.00 H new ATOM 0 HZ PHE A 36 14.129 3.725 -6.449 1.00 0.00 H new ATOM 520 N PHE A 37 8.828 0.474 -3.574 1.00 0.00 N ATOM 521 CA PHE A 37 8.429 1.491 -2.605 1.00 0.00 C ATOM 522 C PHE A 37 7.181 2.248 -3.057 1.00 0.00 C ATOM 523 O PHE A 37 6.898 3.339 -2.562 1.00 0.00 O ATOM 524 CB PHE A 37 9.582 2.469 -2.367 1.00 0.00 C ATOM 525 CG PHE A 37 10.915 1.793 -2.194 1.00 0.00 C ATOM 526 CD1 PHE A 37 11.010 0.576 -1.537 1.00 0.00 C ATOM 527 CD2 PHE A 37 12.073 2.373 -2.690 1.00 0.00 C ATOM 528 CE1 PHE A 37 12.232 -0.050 -1.378 1.00 0.00 C ATOM 529 CE2 PHE A 37 13.298 1.751 -2.533 1.00 0.00 C ATOM 530 CZ PHE A 37 13.377 0.538 -1.876 1.00 0.00 C ATOM 0 H PHE A 37 8.795 -0.481 -3.218 1.00 0.00 H new ATOM 0 HA PHE A 37 8.185 0.983 -1.672 1.00 0.00 H new ATOM 0 HB2 PHE A 37 9.641 3.161 -3.207 1.00 0.00 H new ATOM 0 HB3 PHE A 37 9.367 3.063 -1.479 1.00 0.00 H new ATOM 0 HD1 PHE A 37 10.118 0.111 -1.144 1.00 0.00 H new ATOM 0 HD2 PHE A 37 12.017 3.321 -3.205 1.00 0.00 H new ATOM 0 HE1 PHE A 37 12.291 -0.998 -0.865 1.00 0.00 H new ATOM 0 HE2 PHE A 37 14.193 2.213 -2.924 1.00 0.00 H new ATOM 0 HZ PHE A 37 14.333 0.051 -1.752 1.00 0.00 H new ATOM 540 N LYS A 38 6.427 1.661 -3.983 1.00 0.00 N ATOM 541 CA LYS A 38 5.203 2.287 -4.475 1.00 0.00 C ATOM 542 C LYS A 38 3.987 1.462 -4.074 1.00 0.00 C ATOM 543 O LYS A 38 4.017 0.232 -4.116 1.00 0.00 O ATOM 544 CB LYS A 38 5.245 2.449 -5.996 1.00 0.00 C ATOM 545 CG LYS A 38 6.490 3.162 -6.498 1.00 0.00 C ATOM 546 CD LYS A 38 6.656 3.001 -8.000 1.00 0.00 C ATOM 547 CE LYS A 38 5.861 4.047 -8.764 1.00 0.00 C ATOM 548 NZ LYS A 38 4.564 3.508 -9.259 1.00 0.00 N ATOM 0 H LYS A 38 6.640 0.758 -4.406 1.00 0.00 H new ATOM 0 HA LYS A 38 5.126 3.276 -4.024 1.00 0.00 H new ATOM 0 HB2 LYS A 38 5.189 1.464 -6.460 1.00 0.00 H new ATOM 0 HB3 LYS A 38 4.364 3.004 -6.318 1.00 0.00 H new ATOM 0 HG2 LYS A 38 6.429 4.221 -6.249 1.00 0.00 H new ATOM 0 HG3 LYS A 38 7.368 2.765 -5.989 1.00 0.00 H new ATOM 0 HD2 LYS A 38 7.711 3.082 -8.261 1.00 0.00 H new ATOM 0 HD3 LYS A 38 6.329 2.005 -8.298 1.00 0.00 H new ATOM 0 HE2 LYS A 38 5.674 4.905 -8.118 1.00 0.00 H new ATOM 0 HE3 LYS A 38 6.450 4.406 -9.608 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 4.053 4.253 -9.774 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 4.742 2.706 -9.896 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 3.990 3.189 -8.452 1.00 0.00 H new ATOM 562 N CYS A 39 2.920 2.145 -3.680 1.00 0.00 N ATOM 563 CA CYS A 39 1.694 1.475 -3.266 1.00 0.00 C ATOM 564 C CYS A 39 0.636 1.547 -4.361 1.00 0.00 C ATOM 565 O CYS A 39 -0.046 2.560 -4.514 1.00 0.00 O ATOM 566 CB CYS A 39 1.158 2.102 -1.978 1.00 0.00 C ATOM 567 SG CYS A 39 -0.403 1.373 -1.383 1.00 0.00 S ATOM 0 H CYS A 39 2.879 3.163 -3.638 1.00 0.00 H new ATOM 0 HA CYS A 39 1.926 0.426 -3.083 1.00 0.00 H new ATOM 0 HB2 CYS A 39 1.913 2.003 -1.198 1.00 0.00 H new ATOM 0 HB3 CYS A 39 1.008 3.169 -2.142 1.00 0.00 H new ATOM 572 N LYS A 40 0.501 0.462 -5.115 1.00 0.00 N ATOM 573 CA LYS A 40 -0.479 0.401 -6.193 1.00 0.00 C ATOM 574 C LYS A 40 -1.684 -0.432 -5.770 1.00 0.00 C ATOM 575 O LYS A 40 -1.637 -1.141 -4.765 1.00 0.00 O ATOM 576 CB LYS A 40 0.151 -0.191 -7.454 1.00 0.00 C ATOM 577 CG LYS A 40 -0.559 0.214 -8.736 1.00 0.00 C ATOM 578 CD LYS A 40 0.347 0.056 -9.947 1.00 0.00 C ATOM 579 CE LYS A 40 0.993 1.376 -10.336 1.00 0.00 C ATOM 580 NZ LYS A 40 1.626 1.310 -11.682 1.00 0.00 N ATOM 0 H LYS A 40 1.057 -0.386 -5.000 1.00 0.00 H new ATOM 0 HA LYS A 40 -0.813 1.415 -6.411 1.00 0.00 H new ATOM 0 HB2 LYS A 40 1.193 0.123 -7.511 1.00 0.00 H new ATOM 0 HB3 LYS A 40 0.149 -1.278 -7.375 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -1.453 -0.396 -8.867 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -0.889 1.250 -8.659 1.00 0.00 H new ATOM 0 HD2 LYS A 40 1.122 -0.679 -9.730 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -0.231 -0.329 -10.787 1.00 0.00 H new ATOM 0 HE2 LYS A 40 0.241 2.165 -10.327 1.00 0.00 H new ATOM 0 HE3 LYS A 40 1.745 1.644 -9.594 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 2.055 2.230 -11.909 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 2.362 0.575 -11.684 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 0.904 1.079 -12.394 1.00 0.00 H new ATOM 594 N CYS A 41 -2.764 -0.341 -6.537 1.00 0.00 N ATOM 595 CA CYS A 41 -3.974 -1.082 -6.235 1.00 0.00 C ATOM 596 C CYS A 41 -4.090 -2.320 -7.116 1.00 0.00 C ATOM 597 O CYS A 41 -3.163 -2.665 -7.849 1.00 0.00 O ATOM 598 CB CYS A 41 -5.190 -0.184 -6.438 1.00 0.00 C ATOM 599 SG CYS A 41 -5.639 0.806 -4.976 1.00 0.00 S ATOM 0 H CYS A 41 -2.823 0.241 -7.373 1.00 0.00 H new ATOM 0 HA CYS A 41 -3.930 -1.407 -5.195 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -4.995 0.489 -7.273 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -6.042 -0.803 -6.719 1.00 0.00 H new ATOM 604 N ALA A 42 -5.236 -2.984 -7.035 1.00 0.00 N ATOM 605 CA ALA A 42 -5.483 -4.187 -7.821 1.00 0.00 C ATOM 606 C ALA A 42 -6.975 -4.496 -7.896 1.00 0.00 C ATOM 607 O ALA A 42 -7.598 -4.664 -6.827 1.00 0.00 O ATOM 608 CB ALA A 42 -4.727 -5.367 -7.230 1.00 0.00 C ATOM 609 OXT ALA A 42 -7.507 -4.566 -9.024 1.00 1.00 O ATOM 0 H ALA A 42 -6.011 -2.709 -6.432 1.00 0.00 H new ATOM 0 HA ALA A 42 -5.123 -4.010 -8.835 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -4.920 -6.259 -7.826 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -3.658 -5.153 -7.233 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -5.060 -5.536 -6.206 1.00 0.00 H new