USER MOD reduce.3.24.130724 H: found=0, std=0, add=278, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 279 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 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= -0.166 X(o=-0.17,f=-0.009) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ -134:sc= -0.527 (180deg=-1.52) USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0.13 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 180:sc= -0.442 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot -130:sc= -1.84 USER MOD Single : A 30 HIS : no HD1:sc= -2.49 K(o=-2.5,f=-0.71) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot -36:sc= 0.853 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot -53:sc= 1.23 USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 42 N CYS A 4 12.348 6.854 0.818 1.00 0.00 N ATOM 43 CA CYS A 4 11.298 6.650 -0.173 1.00 0.00 C ATOM 44 C CYS A 4 11.226 5.188 -0.599 1.00 0.00 C ATOM 45 O CYS A 4 12.122 4.682 -1.275 1.00 0.00 O ATOM 46 CB CYS A 4 11.542 7.537 -1.395 1.00 0.00 C ATOM 47 SG CYS A 4 11.257 9.311 -1.094 1.00 0.00 S ATOM 0 HA CYS A 4 10.346 6.923 0.283 1.00 0.00 H new ATOM 0 HB2 CYS A 4 12.569 7.397 -1.733 1.00 0.00 H new ATOM 0 HB3 CYS A 4 10.892 7.208 -2.205 1.00 0.00 H new ATOM 52 N THR A 5 10.154 4.514 -0.198 1.00 0.00 N ATOM 53 CA THR A 5 9.962 3.109 -0.538 1.00 0.00 C ATOM 54 C THR A 5 9.080 2.968 -1.775 1.00 0.00 C ATOM 55 O THR A 5 8.376 3.903 -2.157 1.00 0.00 O ATOM 56 CB THR A 5 9.340 2.359 0.642 1.00 0.00 C ATOM 57 OG1 THR A 5 10.184 2.427 1.778 1.00 0.00 O ATOM 58 CG2 THR A 5 9.077 0.896 0.354 1.00 0.00 C ATOM 0 H THR A 5 9.404 4.918 0.363 1.00 0.00 H new ATOM 0 HA THR A 5 10.937 2.674 -0.759 1.00 0.00 H new ATOM 0 HB THR A 5 8.386 2.852 0.826 1.00 0.00 H new ATOM 0 HG1 THR A 5 9.769 1.944 2.523 1.00 0.00 H new ATOM 0 HG21 THR A 5 8.636 0.426 1.233 1.00 0.00 H new ATOM 0 HG22 THR A 5 8.390 0.809 -0.488 1.00 0.00 H new ATOM 0 HG23 THR A 5 10.016 0.399 0.109 1.00 0.00 H new ATOM 66 N THR A 6 9.124 1.796 -2.400 1.00 0.00 N ATOM 67 CA THR A 6 8.329 1.537 -3.595 1.00 0.00 C ATOM 68 C THR A 6 7.268 0.476 -3.325 1.00 0.00 C ATOM 69 O THR A 6 7.413 -0.346 -2.420 1.00 0.00 O ATOM 70 CB THR A 6 9.232 1.091 -4.747 1.00 0.00 C ATOM 71 OG1 THR A 6 10.567 1.510 -4.530 1.00 0.00 O ATOM 72 CG2 THR A 6 8.795 1.629 -6.092 1.00 0.00 C ATOM 0 H THR A 6 9.701 1.011 -2.099 1.00 0.00 H new ATOM 0 HA THR A 6 7.827 2.463 -3.874 1.00 0.00 H new ATOM 0 HB THR A 6 9.158 0.004 -4.767 1.00 0.00 H new ATOM 0 HG1 THR A 6 11.128 1.214 -5.277 1.00 0.00 H new ATOM 0 HG21 THR A 6 9.478 1.275 -6.865 1.00 0.00 H new ATOM 0 HG22 THR A 6 7.786 1.281 -6.313 1.00 0.00 H new ATOM 0 HG23 THR A 6 8.806 2.719 -6.069 1.00 0.00 H new ATOM 80 N GLY A 7 6.200 0.500 -4.116 1.00 0.00 N ATOM 81 CA GLY A 7 5.129 -0.464 -3.946 1.00 0.00 C ATOM 82 C GLY A 7 3.827 -0.005 -4.577 1.00 0.00 C ATOM 83 O GLY A 7 3.723 1.135 -5.029 1.00 0.00 O ATOM 0 H GLY A 7 6.057 1.170 -4.872 1.00 0.00 H new ATOM 0 HA2 GLY A 7 5.427 -1.415 -4.387 1.00 0.00 H new ATOM 0 HA3 GLY A 7 4.970 -0.642 -2.882 1.00 0.00 H new ATOM 87 N PRO A 8 2.807 -0.879 -4.622 1.00 0.00 N ATOM 88 CA PRO A 8 1.504 -0.545 -5.208 1.00 0.00 C ATOM 89 C PRO A 8 0.809 0.591 -4.463 1.00 0.00 C ATOM 90 O PRO A 8 0.049 1.359 -5.052 1.00 0.00 O ATOM 91 CB PRO A 8 0.699 -1.843 -5.075 1.00 0.00 C ATOM 92 CG PRO A 8 1.390 -2.621 -4.008 1.00 0.00 C ATOM 93 CD PRO A 8 2.843 -2.258 -4.107 1.00 0.00 C ATOM 0 HA PRO A 8 1.602 -0.197 -6.236 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -0.337 -1.638 -4.805 1.00 0.00 H new ATOM 0 HB3 PRO A 8 0.681 -2.394 -6.015 1.00 0.00 H new ATOM 0 HG2 PRO A 8 0.992 -2.373 -3.024 1.00 0.00 H new ATOM 0 HG3 PRO A 8 1.245 -3.692 -4.150 1.00 0.00 H new ATOM 0 HD2 PRO A 8 3.340 -2.314 -3.138 1.00 0.00 H new ATOM 0 HD3 PRO A 8 3.381 -2.926 -4.780 1.00 0.00 H new ATOM 101 N CYS A 9 1.077 0.692 -3.165 1.00 0.00 N ATOM 102 CA CYS A 9 0.480 1.736 -2.340 1.00 0.00 C ATOM 103 C CYS A 9 1.450 2.899 -2.156 1.00 0.00 C ATOM 104 O CYS A 9 1.521 3.499 -1.083 1.00 0.00 O ATOM 105 CB CYS A 9 0.079 1.168 -0.977 1.00 0.00 C ATOM 106 SG CYS A 9 -0.890 2.317 0.054 1.00 0.00 S ATOM 0 H CYS A 9 1.704 0.064 -2.662 1.00 0.00 H new ATOM 0 HA CYS A 9 -0.411 2.106 -2.847 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -0.501 0.258 -1.131 1.00 0.00 H new ATOM 0 HB3 CYS A 9 0.981 0.883 -0.435 1.00 0.00 H new ATOM 111 N CYS A 10 2.197 3.208 -3.210 1.00 0.00 N ATOM 112 CA CYS A 10 3.168 4.295 -3.167 1.00 0.00 C ATOM 113 C CYS A 10 3.639 4.657 -4.572 1.00 0.00 C ATOM 114 O CYS A 10 4.240 3.837 -5.266 1.00 0.00 O ATOM 115 CB CYS A 10 4.364 3.894 -2.302 1.00 0.00 C ATOM 116 SG CYS A 10 4.900 5.178 -1.127 1.00 0.00 S ATOM 0 H CYS A 10 2.149 2.721 -4.105 1.00 0.00 H new ATOM 0 HA CYS A 10 2.686 5.169 -2.730 1.00 0.00 H new ATOM 0 HB2 CYS A 10 4.109 2.992 -1.746 1.00 0.00 H new ATOM 0 HB3 CYS A 10 5.201 3.641 -2.953 1.00 0.00 H new ATOM 121 N ARG A 11 3.361 5.889 -4.986 1.00 0.00 N ATOM 122 CA ARG A 11 3.757 6.356 -6.309 1.00 0.00 C ATOM 123 C ARG A 11 5.276 6.461 -6.418 1.00 0.00 C ATOM 124 O ARG A 11 5.931 5.575 -6.968 1.00 0.00 O ATOM 125 CB ARG A 11 3.109 7.712 -6.609 1.00 0.00 C ATOM 126 CG ARG A 11 2.028 7.646 -7.676 1.00 0.00 C ATOM 127 CD ARG A 11 0.902 6.709 -7.271 1.00 0.00 C ATOM 128 NE ARG A 11 0.379 5.958 -8.409 1.00 0.00 N ATOM 129 CZ ARG A 11 -0.806 5.351 -8.416 1.00 0.00 C ATOM 130 NH1 ARG A 11 -1.593 5.404 -7.348 1.00 0.00 N ATOM 131 NH2 ARG A 11 -1.206 4.690 -9.493 1.00 0.00 N ATOM 0 H ARG A 11 2.864 6.581 -4.425 1.00 0.00 H new ATOM 0 HA ARG A 11 3.412 5.629 -7.044 1.00 0.00 H new ATOM 0 HB2 ARG A 11 2.678 8.111 -5.691 1.00 0.00 H new ATOM 0 HB3 ARG A 11 3.881 8.412 -6.928 1.00 0.00 H new ATOM 0 HG2 ARG A 11 1.627 8.644 -7.851 1.00 0.00 H new ATOM 0 HG3 ARG A 11 2.464 7.308 -8.616 1.00 0.00 H new ATOM 0 HD2 ARG A 11 1.264 6.014 -6.513 1.00 0.00 H new ATOM 0 HD3 ARG A 11 0.097 7.286 -6.816 1.00 0.00 H new ATOM 0 HE ARG A 11 0.956 5.895 -9.248 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -1.291 5.912 -6.517 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -2.500 4.937 -7.359 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -0.606 4.646 -10.317 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -2.114 4.225 -9.498 1.00 0.00 H new ATOM 145 N GLN A 12 5.832 7.550 -5.894 1.00 0.00 N ATOM 146 CA GLN A 12 7.274 7.769 -5.936 1.00 0.00 C ATOM 147 C GLN A 12 7.870 7.829 -4.530 1.00 0.00 C ATOM 148 O GLN A 12 9.075 7.652 -4.352 1.00 0.00 O ATOM 149 CB GLN A 12 7.590 9.062 -6.689 1.00 0.00 C ATOM 150 CG GLN A 12 7.318 8.979 -8.182 1.00 0.00 C ATOM 151 CD GLN A 12 6.689 10.244 -8.731 1.00 0.00 C ATOM 152 OE1 GLN A 12 7.220 10.867 -9.651 1.00 0.00 O ATOM 153 NE2 GLN A 12 5.551 10.632 -8.168 1.00 0.00 N ATOM 0 H GLN A 12 5.306 8.294 -5.436 1.00 0.00 H new ATOM 0 HA GLN A 12 7.724 6.926 -6.460 1.00 0.00 H new ATOM 0 HB2 GLN A 12 6.998 9.873 -6.265 1.00 0.00 H new ATOM 0 HB3 GLN A 12 8.638 9.317 -6.533 1.00 0.00 H new ATOM 0 HG2 GLN A 12 8.253 8.785 -8.708 1.00 0.00 H new ATOM 0 HG3 GLN A 12 6.659 8.134 -8.381 1.00 0.00 H new ATOM 0 HE21 GLN A 12 5.146 10.086 -7.408 1.00 0.00 H new ATOM 0 HE22 GLN A 12 5.082 11.476 -8.496 1.00 0.00 H new ATOM 162 N CYS A 13 7.024 8.081 -3.534 1.00 0.00 N ATOM 163 CA CYS A 13 7.478 8.164 -2.151 1.00 0.00 C ATOM 164 C CYS A 13 6.295 8.205 -1.188 1.00 0.00 C ATOM 165 O CYS A 13 6.323 7.579 -0.129 1.00 0.00 O ATOM 166 CB CYS A 13 8.351 9.405 -1.956 1.00 0.00 C ATOM 167 SG CYS A 13 9.342 9.386 -0.427 1.00 0.00 S ATOM 0 H CYS A 13 6.023 8.231 -3.660 1.00 0.00 H new ATOM 0 HA CYS A 13 8.067 7.273 -1.934 1.00 0.00 H new ATOM 0 HB2 CYS A 13 9.022 9.502 -2.810 1.00 0.00 H new ATOM 0 HB3 CYS A 13 7.712 10.288 -1.951 1.00 0.00 H new ATOM 172 N LYS A 14 5.257 8.947 -1.562 1.00 0.00 N ATOM 173 CA LYS A 14 4.066 9.070 -0.730 1.00 0.00 C ATOM 174 C LYS A 14 3.183 7.834 -0.858 1.00 0.00 C ATOM 175 O LYS A 14 3.005 7.296 -1.951 1.00 0.00 O ATOM 176 CB LYS A 14 3.274 10.319 -1.119 1.00 0.00 C ATOM 177 CG LYS A 14 2.936 10.390 -2.600 1.00 0.00 C ATOM 178 CD LYS A 14 1.677 11.205 -2.846 1.00 0.00 C ATOM 179 CE LYS A 14 1.416 11.391 -4.332 1.00 0.00 C ATOM 180 NZ LYS A 14 0.357 12.406 -4.587 1.00 0.00 N ATOM 0 H LYS A 14 5.217 9.472 -2.436 1.00 0.00 H new ATOM 0 HA LYS A 14 4.386 9.160 0.308 1.00 0.00 H new ATOM 0 HB2 LYS A 14 2.349 10.347 -0.542 1.00 0.00 H new ATOM 0 HB3 LYS A 14 3.848 11.203 -0.843 1.00 0.00 H new ATOM 0 HG2 LYS A 14 3.770 10.834 -3.144 1.00 0.00 H new ATOM 0 HG3 LYS A 14 2.800 9.382 -2.992 1.00 0.00 H new ATOM 0 HD2 LYS A 14 0.824 10.707 -2.385 1.00 0.00 H new ATOM 0 HD3 LYS A 14 1.774 12.180 -2.368 1.00 0.00 H new ATOM 0 HE2 LYS A 14 2.338 11.696 -4.827 1.00 0.00 H new ATOM 0 HE3 LYS A 14 1.119 10.438 -4.770 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 0.209 12.503 -5.612 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -0.530 12.103 -4.136 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 0.651 13.322 -4.191 1.00 0.00 H new ATOM 194 N LEU A 15 2.631 7.389 0.266 1.00 0.00 N ATOM 195 CA LEU A 15 1.765 6.216 0.280 1.00 0.00 C ATOM 196 C LEU A 15 0.297 6.626 0.295 1.00 0.00 C ATOM 197 O LEU A 15 -0.063 7.663 0.852 1.00 0.00 O ATOM 198 CB LEU A 15 2.075 5.338 1.495 1.00 0.00 C ATOM 199 CG LEU A 15 2.372 6.100 2.788 1.00 0.00 C ATOM 200 CD1 LEU A 15 1.845 5.334 3.992 1.00 0.00 C ATOM 201 CD2 LEU A 15 3.867 6.351 2.925 1.00 0.00 C ATOM 0 H LEU A 15 2.768 7.823 1.179 1.00 0.00 H new ATOM 0 HA LEU A 15 1.956 5.644 -0.628 1.00 0.00 H new ATOM 0 HB2 LEU A 15 1.228 4.674 1.669 1.00 0.00 H new ATOM 0 HB3 LEU A 15 2.932 4.707 1.259 1.00 0.00 H new ATOM 0 HG LEU A 15 1.864 7.063 2.746 1.00 0.00 H new ATOM 0 HD11 LEU A 15 2.065 5.891 4.903 1.00 0.00 H new ATOM 0 HD12 LEU A 15 0.767 5.205 3.898 1.00 0.00 H new ATOM 0 HD13 LEU A 15 2.325 4.356 4.040 1.00 0.00 H new ATOM 0 HD21 LEU A 15 4.062 6.894 3.850 1.00 0.00 H new ATOM 0 HD22 LEU A 15 4.396 5.398 2.946 1.00 0.00 H new ATOM 0 HD23 LEU A 15 4.216 6.941 2.078 1.00 0.00 H new ATOM 213 N LYS A 16 -0.548 5.805 -0.321 1.00 0.00 N ATOM 214 CA LYS A 16 -1.980 6.084 -0.379 1.00 0.00 C ATOM 215 C LYS A 16 -2.566 6.231 1.024 1.00 0.00 C ATOM 216 O LYS A 16 -1.962 5.800 2.006 1.00 0.00 O ATOM 217 CB LYS A 16 -2.708 4.970 -1.134 1.00 0.00 C ATOM 218 CG LYS A 16 -2.004 4.539 -2.411 1.00 0.00 C ATOM 219 CD LYS A 16 -2.995 4.058 -3.458 1.00 0.00 C ATOM 220 CE LYS A 16 -2.491 4.327 -4.867 1.00 0.00 C ATOM 221 NZ LYS A 16 -2.841 3.223 -5.802 1.00 0.00 N ATOM 0 H LYS A 16 -0.267 4.942 -0.787 1.00 0.00 H new ATOM 0 HA LYS A 16 -2.119 7.025 -0.911 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -2.813 4.106 -0.478 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -3.715 5.307 -1.380 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -1.428 5.374 -2.810 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -1.295 3.742 -2.186 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -3.170 2.990 -3.331 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -3.952 4.558 -3.311 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -2.917 5.261 -5.233 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -1.409 4.456 -4.847 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -2.008 2.974 -6.373 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -3.148 2.392 -5.258 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -3.611 3.530 -6.429 1.00 0.00 H new ATOM 235 N PRO A 17 -3.756 6.846 1.135 1.00 0.00 N ATOM 236 CA PRO A 17 -4.423 7.050 2.426 1.00 0.00 C ATOM 237 C PRO A 17 -4.544 5.759 3.228 1.00 0.00 C ATOM 238 O PRO A 17 -4.727 4.680 2.665 1.00 0.00 O ATOM 239 CB PRO A 17 -5.809 7.566 2.034 1.00 0.00 C ATOM 240 CG PRO A 17 -5.615 8.194 0.697 1.00 0.00 C ATOM 241 CD PRO A 17 -4.544 7.390 0.013 1.00 0.00 C ATOM 0 HA PRO A 17 -3.865 7.732 3.067 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -6.535 6.755 1.989 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -6.183 8.288 2.760 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -6.541 8.180 0.122 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -5.316 9.238 0.796 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -4.968 6.596 -0.602 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -3.933 8.010 -0.643 1.00 0.00 H new ATOM 249 N ALA A 18 -4.440 5.879 4.548 1.00 0.00 N ATOM 250 CA ALA A 18 -4.539 4.724 5.431 1.00 0.00 C ATOM 251 C ALA A 18 -5.959 4.168 5.451 1.00 0.00 C ATOM 252 O ALA A 18 -6.869 4.784 6.005 1.00 0.00 O ATOM 253 CB ALA A 18 -4.097 5.097 6.838 1.00 0.00 C ATOM 0 H ALA A 18 -4.287 6.765 5.029 1.00 0.00 H new ATOM 0 HA ALA A 18 -3.878 3.947 5.048 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -4.176 4.225 7.487 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -3.063 5.440 6.815 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -4.735 5.893 7.221 1.00 0.00 H new ATOM 259 N GLY A 19 -6.140 3.000 4.843 1.00 0.00 N ATOM 260 CA GLY A 19 -7.452 2.380 4.803 1.00 0.00 C ATOM 261 C GLY A 19 -8.020 2.315 3.399 1.00 0.00 C ATOM 262 O GLY A 19 -9.237 2.319 3.214 1.00 0.00 O ATOM 0 H GLY A 19 -5.402 2.472 4.377 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -7.387 1.372 5.212 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -8.135 2.940 5.442 1.00 0.00 H new ATOM 266 N THR A 20 -7.137 2.255 2.407 1.00 0.00 N ATOM 267 CA THR A 20 -7.558 2.189 1.012 1.00 0.00 C ATOM 268 C THR A 20 -6.974 0.959 0.325 1.00 0.00 C ATOM 269 O THR A 20 -6.036 0.342 0.828 1.00 0.00 O ATOM 270 CB THR A 20 -7.134 3.460 0.270 1.00 0.00 C ATOM 271 OG1 THR A 20 -7.848 3.591 -0.946 1.00 0.00 O ATOM 272 CG2 THR A 20 -5.656 3.506 -0.059 1.00 0.00 C ATOM 0 H THR A 20 -6.126 2.251 2.543 1.00 0.00 H new ATOM 0 HA THR A 20 -8.645 2.110 0.987 1.00 0.00 H new ATOM 0 HB THR A 20 -7.359 4.278 0.954 1.00 0.00 H new ATOM 0 HG1 THR A 20 -7.565 4.409 -1.405 1.00 0.00 H new ATOM 0 HG21 THR A 20 -5.429 4.434 -0.584 1.00 0.00 H new ATOM 0 HG22 THR A 20 -5.076 3.459 0.863 1.00 0.00 H new ATOM 0 HG23 THR A 20 -5.398 2.658 -0.693 1.00 0.00 H new ATOM 280 N THR A 21 -7.532 0.609 -0.828 1.00 0.00 N ATOM 281 CA THR A 21 -7.061 -0.546 -1.583 1.00 0.00 C ATOM 282 C THR A 21 -5.790 -0.207 -2.355 1.00 0.00 C ATOM 283 O THR A 21 -5.538 0.954 -2.676 1.00 0.00 O ATOM 284 CB THR A 21 -8.147 -1.031 -2.545 1.00 0.00 C ATOM 285 OG1 THR A 21 -9.144 -0.039 -2.721 1.00 0.00 O ATOM 286 CG2 THR A 21 -8.835 -2.294 -2.076 1.00 0.00 C ATOM 0 H THR A 21 -8.310 1.108 -1.260 1.00 0.00 H new ATOM 0 HA THR A 21 -6.833 -1.344 -0.877 1.00 0.00 H new ATOM 0 HB THR A 21 -7.631 -1.240 -3.482 1.00 0.00 H new ATOM 0 HG1 THR A 21 -9.828 -0.369 -3.341 1.00 0.00 H new ATOM 0 HG21 THR A 21 -9.594 -2.586 -2.802 1.00 0.00 H new ATOM 0 HG22 THR A 21 -8.101 -3.093 -1.978 1.00 0.00 H new ATOM 0 HG23 THR A 21 -9.307 -2.114 -1.110 1.00 0.00 H new ATOM 294 N CYS A 22 -4.992 -1.229 -2.648 1.00 0.00 N ATOM 295 CA CYS A 22 -3.747 -1.035 -3.382 1.00 0.00 C ATOM 296 C CYS A 22 -3.384 -2.280 -4.186 1.00 0.00 C ATOM 297 O CYS A 22 -3.020 -2.188 -5.358 1.00 0.00 O ATOM 298 CB CYS A 22 -2.612 -0.690 -2.416 1.00 0.00 C ATOM 299 SG CYS A 22 -2.528 -1.767 -0.949 1.00 0.00 S ATOM 0 H CYS A 22 -5.185 -2.197 -2.389 1.00 0.00 H new ATOM 0 HA CYS A 22 -3.891 -0.208 -4.077 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.664 -0.749 -2.951 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -2.730 0.343 -2.088 1.00 0.00 H new ATOM 304 N TRP A 23 -3.482 -3.443 -3.549 1.00 0.00 N ATOM 305 CA TRP A 23 -3.160 -4.703 -4.208 1.00 0.00 C ATOM 306 C TRP A 23 -4.336 -5.199 -5.046 1.00 0.00 C ATOM 307 O TRP A 23 -4.363 -5.014 -6.263 1.00 0.00 O ATOM 308 CB TRP A 23 -2.760 -5.757 -3.171 1.00 0.00 C ATOM 309 CG TRP A 23 -2.393 -7.079 -3.774 1.00 0.00 C ATOM 310 CD1 TRP A 23 -1.915 -7.301 -5.033 1.00 0.00 C ATOM 311 CD2 TRP A 23 -2.475 -8.362 -3.143 1.00 0.00 C ATOM 312 NE1 TRP A 23 -1.695 -8.643 -5.224 1.00 0.00 N ATOM 313 CE2 TRP A 23 -2.031 -9.315 -4.078 1.00 0.00 C ATOM 314 CE3 TRP A 23 -2.880 -8.797 -1.878 1.00 0.00 C ATOM 315 CZ2 TRP A 23 -1.980 -10.676 -3.787 1.00 0.00 C ATOM 316 CZ3 TRP A 23 -2.830 -10.148 -1.590 1.00 0.00 C ATOM 317 CH2 TRP A 23 -2.382 -11.074 -2.541 1.00 0.00 C ATOM 0 H TRP A 23 -3.781 -3.538 -2.579 1.00 0.00 H new ATOM 0 HA TRP A 23 -2.317 -4.531 -4.878 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -1.915 -5.384 -2.592 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -3.585 -5.901 -2.474 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -1.736 -6.533 -5.771 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -1.339 -9.070 -6.079 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -3.226 -8.090 -1.139 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -1.635 -11.392 -4.519 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -3.141 -10.495 -0.616 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -2.353 -12.123 -2.286 1.00 0.00 H new ATOM 328 N LYS A 24 -5.305 -5.825 -4.389 1.00 0.00 N ATOM 329 CA LYS A 24 -6.484 -6.345 -5.074 1.00 0.00 C ATOM 330 C LYS A 24 -6.097 -7.392 -6.114 1.00 0.00 C ATOM 331 O LYS A 24 -5.405 -7.090 -7.086 1.00 0.00 O ATOM 332 CB LYS A 24 -7.254 -5.206 -5.743 1.00 0.00 C ATOM 333 CG LYS A 24 -8.654 -5.597 -6.189 1.00 0.00 C ATOM 334 CD LYS A 24 -9.397 -4.415 -6.790 1.00 0.00 C ATOM 335 CE LYS A 24 -10.124 -3.613 -5.723 1.00 0.00 C ATOM 336 NZ LYS A 24 -10.091 -2.152 -6.007 1.00 0.00 N ATOM 0 H LYS A 24 -5.298 -5.985 -3.382 1.00 0.00 H new ATOM 0 HA LYS A 24 -7.123 -6.820 -4.330 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -7.324 -4.369 -5.049 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -6.690 -4.857 -6.608 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -8.592 -6.401 -6.923 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -9.213 -5.985 -5.338 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -8.692 -3.770 -7.315 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -10.114 -4.772 -7.530 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -11.160 -3.947 -5.660 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -9.668 -3.804 -4.752 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -10.597 -1.641 -5.256 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -9.104 -1.827 -6.042 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -10.549 -1.966 -6.922 1.00 0.00 H new ATOM 350 N THR A 25 -6.549 -8.626 -5.905 1.00 0.00 N ATOM 351 CA THR A 25 -6.249 -9.714 -6.829 1.00 0.00 C ATOM 352 C THR A 25 -7.512 -10.194 -7.534 1.00 0.00 C ATOM 353 O THR A 25 -7.864 -11.372 -7.480 1.00 0.00 O ATOM 354 CB THR A 25 -5.582 -10.875 -6.089 1.00 0.00 C ATOM 355 OG1 THR A 25 -5.994 -10.909 -4.734 1.00 0.00 O ATOM 356 CG2 THR A 25 -4.070 -10.806 -6.107 1.00 0.00 C ATOM 0 H THR A 25 -7.123 -8.896 -5.106 1.00 0.00 H new ATOM 0 HA THR A 25 -5.559 -9.336 -7.584 1.00 0.00 H new ATOM 0 HB THR A 25 -5.895 -11.774 -6.620 1.00 0.00 H new ATOM 0 HG1 THR A 25 -5.558 -11.659 -4.278 1.00 0.00 H new ATOM 0 HG21 THR A 25 -3.660 -11.658 -5.565 1.00 0.00 H new ATOM 0 HG22 THR A 25 -3.717 -10.828 -7.138 1.00 0.00 H new ATOM 0 HG23 THR A 25 -3.742 -9.882 -5.631 1.00 0.00 H new ATOM 364 N SER A 26 -8.182 -9.266 -8.203 1.00 0.00 N ATOM 365 CA SER A 26 -9.406 -9.573 -8.936 1.00 0.00 C ATOM 366 C SER A 26 -10.453 -10.233 -8.037 1.00 0.00 C ATOM 367 O SER A 26 -11.360 -10.905 -8.527 1.00 0.00 O ATOM 368 CB SER A 26 -9.095 -10.486 -10.123 1.00 0.00 C ATOM 369 OG SER A 26 -8.795 -9.729 -11.283 1.00 0.00 O ATOM 0 H SER A 26 -7.898 -8.288 -8.254 1.00 0.00 H new ATOM 0 HA SER A 26 -9.818 -8.631 -9.298 1.00 0.00 H new ATOM 0 HB2 SER A 26 -8.252 -11.132 -9.878 1.00 0.00 H new ATOM 0 HB3 SER A 26 -9.948 -11.136 -10.319 1.00 0.00 H new ATOM 0 HG SER A 26 -8.598 -10.335 -12.027 1.00 0.00 H new ATOM 375 N VAL A 27 -10.330 -10.035 -6.727 1.00 0.00 N ATOM 376 CA VAL A 27 -11.278 -10.613 -5.779 1.00 0.00 C ATOM 377 C VAL A 27 -10.933 -10.234 -4.342 1.00 0.00 C ATOM 378 O VAL A 27 -11.808 -9.857 -3.562 1.00 0.00 O ATOM 379 CB VAL A 27 -11.334 -12.151 -5.896 1.00 0.00 C ATOM 380 CG1 VAL A 27 -9.996 -12.772 -5.522 1.00 0.00 C ATOM 381 CG2 VAL A 27 -12.450 -12.712 -5.028 1.00 0.00 C ATOM 0 H VAL A 27 -9.587 -9.482 -6.300 1.00 0.00 H new ATOM 0 HA VAL A 27 -12.256 -10.203 -6.032 1.00 0.00 H new ATOM 0 HB VAL A 27 -11.546 -12.407 -6.934 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -10.060 -13.856 -5.612 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -9.221 -12.398 -6.191 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -9.747 -12.508 -4.494 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -12.474 -13.798 -5.123 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -12.271 -12.443 -3.987 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -13.405 -12.298 -5.351 1.00 0.00 H new ATOM 391 N SER A 28 -9.656 -10.339 -4.001 1.00 0.00 N ATOM 392 CA SER A 28 -9.194 -10.011 -2.657 1.00 0.00 C ATOM 393 C SER A 28 -8.144 -8.907 -2.696 1.00 0.00 C ATOM 394 O SER A 28 -7.156 -9.002 -3.424 1.00 0.00 O ATOM 395 CB SER A 28 -8.619 -11.254 -1.975 1.00 0.00 C ATOM 396 OG SER A 28 -8.160 -10.954 -0.669 1.00 0.00 O ATOM 0 H SER A 28 -8.920 -10.649 -4.636 1.00 0.00 H new ATOM 0 HA SER A 28 -10.049 -9.653 -2.084 1.00 0.00 H new ATOM 0 HB2 SER A 28 -9.382 -12.031 -1.926 1.00 0.00 H new ATOM 0 HB3 SER A 28 -7.797 -11.651 -2.570 1.00 0.00 H new ATOM 0 HG SER A 28 -7.799 -11.765 -0.255 1.00 0.00 H new ATOM 402 N SER A 29 -8.363 -7.860 -1.907 1.00 0.00 N ATOM 403 CA SER A 29 -7.434 -6.738 -1.852 1.00 0.00 C ATOM 404 C SER A 29 -6.991 -6.464 -0.419 1.00 0.00 C ATOM 405 O SER A 29 -7.746 -6.683 0.528 1.00 0.00 O ATOM 406 CB SER A 29 -8.081 -5.485 -2.446 1.00 0.00 C ATOM 407 OG SER A 29 -9.098 -4.984 -1.596 1.00 0.00 O ATOM 0 H SER A 29 -9.175 -7.766 -1.297 1.00 0.00 H new ATOM 0 HA SER A 29 -6.554 -7.000 -2.440 1.00 0.00 H new ATOM 0 HB2 SER A 29 -7.322 -4.718 -2.601 1.00 0.00 H new ATOM 0 HB3 SER A 29 -8.502 -5.718 -3.424 1.00 0.00 H new ATOM 0 HG SER A 29 -9.914 -4.830 -2.117 1.00 0.00 H new ATOM 413 N HIS A 30 -5.761 -5.983 -0.270 1.00 0.00 N ATOM 414 CA HIS A 30 -5.214 -5.677 1.047 1.00 0.00 C ATOM 415 C HIS A 30 -5.173 -4.170 1.279 1.00 0.00 C ATOM 416 O HIS A 30 -4.374 -3.460 0.668 1.00 0.00 O ATOM 417 CB HIS A 30 -3.809 -6.266 1.187 1.00 0.00 C ATOM 418 CG HIS A 30 -3.803 -7.716 1.558 1.00 0.00 C ATOM 419 ND1 HIS A 30 -3.129 -8.210 2.656 1.00 0.00 N ATOM 420 CD2 HIS A 30 -4.394 -8.784 0.970 1.00 0.00 C ATOM 421 CE1 HIS A 30 -3.305 -9.518 2.726 1.00 0.00 C ATOM 422 NE2 HIS A 30 -4.069 -9.890 1.716 1.00 0.00 N ATOM 0 H HIS A 30 -5.124 -5.797 -1.045 1.00 0.00 H new ATOM 0 HA HIS A 30 -5.864 -6.125 1.799 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -3.275 -6.138 0.246 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -3.262 -5.703 1.943 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -5.006 -8.768 0.081 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -2.894 -10.171 3.481 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -4.370 -10.845 1.521 1.00 0.00 H new ATOM 431 N TYR A 31 -6.039 -3.689 2.164 1.00 0.00 N ATOM 432 CA TYR A 31 -6.103 -2.265 2.475 1.00 0.00 C ATOM 433 C TYR A 31 -4.757 -1.757 2.984 1.00 0.00 C ATOM 434 O TYR A 31 -4.016 -2.486 3.644 1.00 0.00 O ATOM 435 CB TYR A 31 -7.191 -1.999 3.517 1.00 0.00 C ATOM 436 CG TYR A 31 -8.580 -1.885 2.929 1.00 0.00 C ATOM 437 CD1 TYR A 31 -9.494 -0.966 3.430 1.00 0.00 C ATOM 438 CD2 TYR A 31 -8.978 -2.697 1.873 1.00 0.00 C ATOM 439 CE1 TYR A 31 -10.764 -0.859 2.895 1.00 0.00 C ATOM 440 CE2 TYR A 31 -10.246 -2.595 1.333 1.00 0.00 C ATOM 441 CZ TYR A 31 -11.135 -1.676 1.848 1.00 0.00 C ATOM 442 OH TYR A 31 -12.398 -1.572 1.313 1.00 0.00 O ATOM 0 H TYR A 31 -6.706 -4.264 2.679 1.00 0.00 H new ATOM 0 HA TYR A 31 -6.348 -1.728 1.559 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -7.182 -2.804 4.252 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -6.955 -1.078 4.049 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -9.207 -0.325 4.251 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -8.285 -3.419 1.468 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -11.462 -0.139 3.295 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -10.539 -3.232 0.512 1.00 0.00 H new ATOM 0 HH TYR A 31 -12.498 -2.218 0.582 1.00 0.00 H new ATOM 452 N CYS A 32 -4.447 -0.503 2.672 1.00 0.00 N ATOM 453 CA CYS A 32 -3.190 0.101 3.096 1.00 0.00 C ATOM 454 C CYS A 32 -3.294 0.629 4.522 1.00 0.00 C ATOM 455 O CYS A 32 -4.328 1.165 4.923 1.00 0.00 O ATOM 456 CB CYS A 32 -2.801 1.236 2.147 1.00 0.00 C ATOM 457 SG CYS A 32 -1.009 1.374 1.848 1.00 0.00 S ATOM 0 H CYS A 32 -5.049 0.114 2.127 1.00 0.00 H new ATOM 0 HA CYS A 32 -2.418 -0.668 3.068 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -3.307 1.087 1.193 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -3.164 2.179 2.557 1.00 0.00 H new ATOM 462 N THR A 33 -2.217 0.476 5.284 1.00 0.00 N ATOM 463 CA THR A 33 -2.188 0.941 6.667 1.00 0.00 C ATOM 464 C THR A 33 -1.684 2.381 6.757 1.00 0.00 C ATOM 465 O THR A 33 -1.500 2.913 7.852 1.00 0.00 O ATOM 466 CB THR A 33 -1.301 0.026 7.513 1.00 0.00 C ATOM 467 OG1 THR A 33 -1.342 0.409 8.876 1.00 0.00 O ATOM 468 CG2 THR A 33 0.149 0.030 7.078 1.00 0.00 C ATOM 0 H THR A 33 -1.353 0.034 4.969 1.00 0.00 H new ATOM 0 HA THR A 33 -3.207 0.912 7.052 1.00 0.00 H new ATOM 0 HB THR A 33 -1.703 -0.977 7.373 1.00 0.00 H new ATOM 0 HG1 THR A 33 -1.407 1.385 8.940 1.00 0.00 H new ATOM 0 HG21 THR A 33 0.723 -0.639 7.719 1.00 0.00 H new ATOM 0 HG22 THR A 33 0.220 -0.308 6.044 1.00 0.00 H new ATOM 0 HG23 THR A 33 0.550 1.041 7.157 1.00 0.00 H new ATOM 476 N GLY A 34 -1.463 3.010 5.604 1.00 0.00 N ATOM 477 CA GLY A 34 -0.984 4.381 5.585 1.00 0.00 C ATOM 478 C GLY A 34 0.263 4.577 6.426 1.00 0.00 C ATOM 479 O GLY A 34 0.512 5.670 6.933 1.00 0.00 O ATOM 0 H GLY A 34 -1.607 2.594 4.684 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -0.773 4.674 4.556 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -1.771 5.042 5.950 1.00 0.00 H new ATOM 483 N ARG A 35 1.048 3.514 6.576 1.00 0.00 N ATOM 484 CA ARG A 35 2.275 3.575 7.363 1.00 0.00 C ATOM 485 C ARG A 35 3.502 3.369 6.481 1.00 0.00 C ATOM 486 O ARG A 35 4.547 3.981 6.702 1.00 0.00 O ATOM 487 CB ARG A 35 2.246 2.520 8.471 1.00 0.00 C ATOM 488 CG ARG A 35 2.906 2.976 9.761 1.00 0.00 C ATOM 489 CD ARG A 35 2.761 1.935 10.859 1.00 0.00 C ATOM 490 NE ARG A 35 3.466 2.323 12.079 1.00 0.00 N ATOM 491 CZ ARG A 35 2.996 3.205 12.958 1.00 0.00 C ATOM 492 NH1 ARG A 35 1.822 3.791 12.757 1.00 0.00 N ATOM 493 NH2 ARG A 35 3.700 3.501 14.042 1.00 0.00 N ATOM 0 H ARG A 35 0.856 2.601 6.163 1.00 0.00 H new ATOM 0 HA ARG A 35 2.338 4.566 7.813 1.00 0.00 H new ATOM 0 HB2 ARG A 35 1.210 2.251 8.678 1.00 0.00 H new ATOM 0 HB3 ARG A 35 2.745 1.618 8.116 1.00 0.00 H new ATOM 0 HG2 ARG A 35 3.963 3.171 9.581 1.00 0.00 H new ATOM 0 HG3 ARG A 35 2.459 3.915 10.087 1.00 0.00 H new ATOM 0 HD2 ARG A 35 1.704 1.789 11.082 1.00 0.00 H new ATOM 0 HD3 ARG A 35 3.148 0.979 10.505 1.00 0.00 H new ATOM 0 HE ARG A 35 4.371 1.893 12.268 1.00 0.00 H new ATOM 0 HH11 ARG A 35 1.275 3.566 11.926 1.00 0.00 H new ATOM 0 HH12 ARG A 35 1.466 4.466 13.434 1.00 0.00 H new ATOM 0 HH21 ARG A 35 4.602 3.053 14.202 1.00 0.00 H new ATOM 0 HH22 ARG A 35 3.339 4.177 14.715 1.00 0.00 H new ATOM 507 N SER A 36 3.369 2.504 5.483 1.00 0.00 N ATOM 508 CA SER A 36 4.469 2.217 4.568 1.00 0.00 C ATOM 509 C SER A 36 3.997 2.253 3.119 1.00 0.00 C ATOM 510 O SER A 36 2.798 2.323 2.847 1.00 0.00 O ATOM 511 CB SER A 36 5.079 0.850 4.884 1.00 0.00 C ATOM 512 OG SER A 36 5.178 0.647 6.283 1.00 0.00 O ATOM 0 H SER A 36 2.511 1.989 5.286 1.00 0.00 H new ATOM 0 HA SER A 36 5.229 2.987 4.702 1.00 0.00 H new ATOM 0 HB2 SER A 36 4.467 0.064 4.442 1.00 0.00 H new ATOM 0 HB3 SER A 36 6.068 0.776 4.432 1.00 0.00 H new ATOM 0 HG SER A 36 5.569 -0.234 6.459 1.00 0.00 H new ATOM 518 N CYS A 37 4.948 2.204 2.191 1.00 0.00 N ATOM 519 CA CYS A 37 4.631 2.230 0.768 1.00 0.00 C ATOM 520 C CYS A 37 4.010 0.910 0.323 1.00 0.00 C ATOM 521 O CYS A 37 3.216 0.872 -0.617 1.00 0.00 O ATOM 522 CB CYS A 37 5.892 2.518 -0.047 1.00 0.00 C ATOM 523 SG CYS A 37 6.378 4.275 -0.067 1.00 0.00 S ATOM 0 H CYS A 37 5.945 2.146 2.400 1.00 0.00 H new ATOM 0 HA CYS A 37 3.905 3.024 0.595 1.00 0.00 H new ATOM 0 HB2 CYS A 37 6.715 1.929 0.357 1.00 0.00 H new ATOM 0 HB3 CYS A 37 5.734 2.184 -1.072 1.00 0.00 H new ATOM 528 N GLU A 38 4.376 -0.172 1.003 1.00 0.00 N ATOM 529 CA GLU A 38 3.853 -1.494 0.677 1.00 0.00 C ATOM 530 C GLU A 38 2.566 -1.774 1.446 1.00 0.00 C ATOM 531 O GLU A 38 2.296 -1.149 2.472 1.00 0.00 O ATOM 532 CB GLU A 38 4.894 -2.569 0.993 1.00 0.00 C ATOM 533 CG GLU A 38 4.853 -3.754 0.042 1.00 0.00 C ATOM 534 CD GLU A 38 6.208 -4.411 -0.131 1.00 0.00 C ATOM 535 OE1 GLU A 38 6.582 -4.707 -1.285 1.00 0.00 O ATOM 536 OE2 GLU A 38 6.897 -4.628 0.888 1.00 0.00 O ATOM 0 H GLU A 38 5.033 -0.159 1.783 1.00 0.00 H new ATOM 0 HA GLU A 38 3.630 -1.517 -0.390 1.00 0.00 H new ATOM 0 HB2 GLU A 38 5.887 -2.122 0.960 1.00 0.00 H new ATOM 0 HB3 GLU A 38 4.738 -2.925 2.011 1.00 0.00 H new ATOM 0 HG2 GLU A 38 4.142 -4.490 0.416 1.00 0.00 H new ATOM 0 HG3 GLU A 38 4.488 -3.422 -0.930 1.00 0.00 H new ATOM 543 N CYS A 39 1.775 -2.716 0.943 1.00 0.00 N ATOM 544 CA CYS A 39 0.515 -3.078 1.583 1.00 0.00 C ATOM 545 C CYS A 39 0.720 -4.211 2.586 1.00 0.00 C ATOM 546 O CYS A 39 1.591 -5.061 2.405 1.00 0.00 O ATOM 547 CB CYS A 39 -0.516 -3.492 0.531 1.00 0.00 C ATOM 548 SG CYS A 39 -0.594 -2.382 -0.911 1.00 0.00 S ATOM 0 H CYS A 39 1.984 -3.242 0.095 1.00 0.00 H new ATOM 0 HA CYS A 39 0.145 -2.204 2.119 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -0.284 -4.500 0.188 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -1.500 -3.533 0.998 1.00 0.00 H new ATOM 553 N PRO A 40 -0.086 -4.238 3.662 1.00 0.00 N ATOM 554 CA PRO A 40 0.011 -5.274 4.695 1.00 0.00 C ATOM 555 C PRO A 40 -0.039 -6.681 4.109 1.00 0.00 C ATOM 556 O PRO A 40 -0.196 -6.856 2.901 1.00 0.00 O ATOM 557 CB PRO A 40 -1.215 -5.018 5.575 1.00 0.00 C ATOM 558 CG PRO A 40 -1.530 -3.576 5.376 1.00 0.00 C ATOM 559 CD PRO A 40 -1.153 -3.263 3.955 1.00 0.00 C ATOM 0 HA PRO A 40 0.956 -5.223 5.235 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -2.053 -5.650 5.281 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -1.003 -5.236 6.622 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -2.588 -3.380 5.552 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -0.970 -2.954 6.074 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -2.000 -3.380 3.279 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -0.800 -2.237 3.850 1.00 0.00 H new ATOM 567 N SER A 41 0.096 -7.682 4.974 1.00 0.00 N ATOM 568 CA SER A 41 0.066 -9.075 4.543 1.00 0.00 C ATOM 569 C SER A 41 -1.096 -9.820 5.191 1.00 0.00 C ATOM 570 O SER A 41 -1.009 -11.020 5.452 1.00 0.00 O ATOM 571 CB SER A 41 1.386 -9.766 4.888 1.00 0.00 C ATOM 572 OG SER A 41 1.342 -11.144 4.559 1.00 0.00 O ATOM 0 H SER A 41 0.227 -7.554 5.977 1.00 0.00 H new ATOM 0 HA SER A 41 -0.073 -9.092 3.462 1.00 0.00 H new ATOM 0 HB2 SER A 41 2.203 -9.286 4.349 1.00 0.00 H new ATOM 0 HB3 SER A 41 1.594 -9.649 5.952 1.00 0.00 H new ATOM 0 HG SER A 41 0.555 -11.554 4.974 1.00 0.00 H new ATOM 578 N TYR A 42 -2.184 -9.101 5.449 1.00 0.00 N ATOM 579 CA TYR A 42 -3.364 -9.694 6.067 1.00 0.00 C ATOM 580 C TYR A 42 -4.606 -8.852 5.789 1.00 0.00 C ATOM 581 O TYR A 42 -4.517 -7.635 5.625 1.00 0.00 O ATOM 582 CB TYR A 42 -3.157 -9.836 7.576 1.00 0.00 C ATOM 583 CG TYR A 42 -2.645 -8.578 8.239 1.00 0.00 C ATOM 584 CD1 TYR A 42 -1.378 -8.535 8.807 1.00 0.00 C ATOM 585 CD2 TYR A 42 -3.429 -7.432 8.297 1.00 0.00 C ATOM 586 CE1 TYR A 42 -0.907 -7.386 9.415 1.00 0.00 C ATOM 587 CE2 TYR A 42 -2.965 -6.280 8.902 1.00 0.00 C ATOM 588 CZ TYR A 42 -1.704 -6.262 9.459 1.00 0.00 C ATOM 589 OH TYR A 42 -1.238 -5.117 10.063 1.00 0.00 O ATOM 0 H TYR A 42 -2.273 -8.107 5.239 1.00 0.00 H new ATOM 0 HA TYR A 42 -3.513 -10.682 5.633 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -4.102 -10.121 8.038 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -2.453 -10.647 7.763 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -0.751 -9.413 8.773 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -4.417 -7.442 7.862 1.00 0.00 H new ATOM 0 HE1 TYR A 42 0.080 -7.369 9.853 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -3.587 -5.398 8.938 1.00 0.00 H new ATOM 0 HH TYR A 42 -1.921 -4.417 10.008 1.00 0.00 H new ATOM 599 N PRO A 43 -5.787 -9.491 5.732 1.00 0.00 N ATOM 600 CA PRO A 43 -7.051 -8.794 5.473 1.00 0.00 C ATOM 601 C PRO A 43 -7.476 -7.912 6.641 1.00 0.00 C ATOM 602 O PRO A 43 -8.160 -8.367 7.558 1.00 0.00 O ATOM 603 CB PRO A 43 -8.051 -9.934 5.271 1.00 0.00 C ATOM 604 CG PRO A 43 -7.476 -11.081 6.027 1.00 0.00 C ATOM 605 CD PRO A 43 -5.982 -10.942 5.917 1.00 0.00 C ATOM 0 HA PRO A 43 -6.977 -8.119 4.620 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -9.038 -9.666 5.648 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -8.168 -10.175 4.214 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -7.794 -11.060 7.069 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -7.811 -12.031 5.610 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -5.478 -11.304 6.813 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -5.586 -11.511 5.076 1.00 0.00 H new ATOM 613 N GLY A 44 -7.066 -6.649 6.602 1.00 0.00 N ATOM 614 CA GLY A 44 -7.414 -5.723 7.664 1.00 0.00 C ATOM 615 C GLY A 44 -6.778 -6.094 8.989 1.00 0.00 C ATOM 616 O GLY A 44 -7.130 -7.159 9.539 1.00 0.00 O ATOM 617 OXT GLY A 44 -5.928 -5.320 9.477 1.00 0.00 O ATOM 0 H GLY A 44 -6.499 -6.250 5.854 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -7.100 -4.718 7.383 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -8.498 -5.698 7.779 1.00 0.00 H new