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 Set 1.1: A 30 HIS : no HE2:sc= -2.66 K(o=-2.7,f=-5.3!) USER MOD Set 1.2: A 41 SER OG : rot 180:sc= -0.0464 USER MOD Single : A 5 THR OG1 : rot 99:sc= 1.41 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=-0.03) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 THR OG1 : rot 98:sc= 1.24 USER MOD Single : A 21 THR OG1 : rot 61:sc= 0.103 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 44:sc= 1.09 USER MOD Single : A 26 SER OG : rot 180:sc= 0.0231 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= -0.14 USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 170:sc= -2.12 USER MOD Single : A 36 SER OG : rot 30:sc= 0.0481 USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 42 N CYS A 4 12.247 7.303 -0.415 1.00 0.00 N ATOM 43 CA CYS A 4 10.976 7.133 -1.110 1.00 0.00 C ATOM 44 C CYS A 4 10.637 5.655 -1.272 1.00 0.00 C ATOM 45 O CYS A 4 11.314 4.929 -2.001 1.00 0.00 O ATOM 46 CB CYS A 4 11.025 7.811 -2.480 1.00 0.00 C ATOM 47 SG CYS A 4 10.694 9.602 -2.436 1.00 0.00 S ATOM 0 HA CYS A 4 10.197 7.601 -0.509 1.00 0.00 H new ATOM 0 HB2 CYS A 4 12.008 7.645 -2.921 1.00 0.00 H new ATOM 0 HB3 CYS A 4 10.297 7.334 -3.136 1.00 0.00 H new ATOM 52 N THR A 5 9.585 5.216 -0.589 1.00 0.00 N ATOM 53 CA THR A 5 9.156 3.824 -0.658 1.00 0.00 C ATOM 54 C THR A 5 8.474 3.530 -1.990 1.00 0.00 C ATOM 55 O THR A 5 7.668 4.325 -2.475 1.00 0.00 O ATOM 56 CB THR A 5 8.206 3.504 0.497 1.00 0.00 C ATOM 57 OG1 THR A 5 7.412 4.632 0.820 1.00 0.00 O ATOM 58 CG2 THR A 5 8.921 3.069 1.758 1.00 0.00 C ATOM 0 H THR A 5 9.014 5.804 0.018 1.00 0.00 H new ATOM 0 HA THR A 5 10.041 3.193 -0.577 1.00 0.00 H new ATOM 0 HB THR A 5 7.591 2.676 0.144 1.00 0.00 H new ATOM 0 HG1 THR A 5 6.529 4.540 0.405 1.00 0.00 H new ATOM 0 HG21 THR A 5 8.189 2.858 2.537 1.00 0.00 H new ATOM 0 HG22 THR A 5 9.504 2.171 1.554 1.00 0.00 H new ATOM 0 HG23 THR A 5 9.586 3.865 2.092 1.00 0.00 H new ATOM 66 N THR A 6 8.801 2.384 -2.577 1.00 0.00 N ATOM 67 CA THR A 6 8.219 1.985 -3.853 1.00 0.00 C ATOM 68 C THR A 6 7.239 0.831 -3.668 1.00 0.00 C ATOM 69 O THR A 6 7.454 -0.053 -2.838 1.00 0.00 O ATOM 70 CB THR A 6 9.320 1.580 -4.835 1.00 0.00 C ATOM 71 OG1 THR A 6 10.240 0.696 -4.220 1.00 0.00 O ATOM 72 CG2 THR A 6 10.104 2.758 -5.372 1.00 0.00 C ATOM 0 H THR A 6 9.466 1.715 -2.189 1.00 0.00 H new ATOM 0 HA THR A 6 7.675 2.839 -4.258 1.00 0.00 H new ATOM 0 HB THR A 6 8.804 1.098 -5.665 1.00 0.00 H new ATOM 0 HG1 THR A 6 10.935 0.447 -4.864 1.00 0.00 H new ATOM 0 HG21 THR A 6 10.869 2.402 -6.062 1.00 0.00 H new ATOM 0 HG22 THR A 6 9.430 3.436 -5.896 1.00 0.00 H new ATOM 0 HG23 THR A 6 10.579 3.286 -4.545 1.00 0.00 H new ATOM 80 N GLY A 7 6.161 0.846 -4.446 1.00 0.00 N ATOM 81 CA GLY A 7 5.164 -0.204 -4.352 1.00 0.00 C ATOM 82 C GLY A 7 3.776 0.278 -4.729 1.00 0.00 C ATOM 83 O GLY A 7 3.609 1.421 -5.156 1.00 0.00 O ATOM 0 H GLY A 7 5.960 1.567 -5.140 1.00 0.00 H new ATOM 0 HA2 GLY A 7 5.448 -1.030 -5.004 1.00 0.00 H new ATOM 0 HA3 GLY A 7 5.146 -0.593 -3.334 1.00 0.00 H new ATOM 87 N PRO A 8 2.750 -0.577 -4.581 1.00 0.00 N ATOM 88 CA PRO A 8 1.368 -0.218 -4.914 1.00 0.00 C ATOM 89 C PRO A 8 0.788 0.809 -3.947 1.00 0.00 C ATOM 90 O PRO A 8 -0.004 1.667 -4.337 1.00 0.00 O ATOM 91 CB PRO A 8 0.616 -1.546 -4.799 1.00 0.00 C ATOM 92 CG PRO A 8 1.425 -2.358 -3.848 1.00 0.00 C ATOM 93 CD PRO A 8 2.857 -1.960 -4.078 1.00 0.00 C ATOM 0 HA PRO A 8 1.293 0.244 -5.899 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -0.398 -1.396 -4.428 1.00 0.00 H new ATOM 0 HB3 PRO A 8 0.532 -2.038 -5.768 1.00 0.00 H new ATOM 0 HG2 PRO A 8 1.127 -2.164 -2.818 1.00 0.00 H new ATOM 0 HG3 PRO A 8 1.283 -3.424 -4.026 1.00 0.00 H new ATOM 0 HD2 PRO A 8 3.441 -2.009 -3.159 1.00 0.00 H new ATOM 0 HD3 PRO A 8 3.345 -2.614 -4.801 1.00 0.00 H new ATOM 101 N CYS A 9 1.188 0.714 -2.683 1.00 0.00 N ATOM 102 CA CYS A 9 0.709 1.635 -1.659 1.00 0.00 C ATOM 103 C CYS A 9 1.307 3.024 -1.853 1.00 0.00 C ATOM 104 O CYS A 9 0.678 4.033 -1.534 1.00 0.00 O ATOM 105 CB CYS A 9 1.057 1.107 -0.266 1.00 0.00 C ATOM 106 SG CYS A 9 0.490 2.174 1.098 1.00 0.00 S ATOM 0 H CYS A 9 1.842 0.009 -2.344 1.00 0.00 H new ATOM 0 HA CYS A 9 -0.374 1.710 -1.752 1.00 0.00 H new ATOM 0 HB2 CYS A 9 0.618 0.117 -0.145 1.00 0.00 H new ATOM 0 HB3 CYS A 9 2.138 0.988 -0.194 1.00 0.00 H new ATOM 111 N CYS A 10 2.528 3.069 -2.378 1.00 0.00 N ATOM 112 CA CYS A 10 3.212 4.335 -2.615 1.00 0.00 C ATOM 113 C CYS A 10 2.940 4.845 -4.026 1.00 0.00 C ATOM 114 O CYS A 10 3.281 4.189 -5.010 1.00 0.00 O ATOM 115 CB CYS A 10 4.718 4.172 -2.400 1.00 0.00 C ATOM 116 SG CYS A 10 5.161 3.346 -0.838 1.00 0.00 S ATOM 0 H CYS A 10 3.063 2.244 -2.647 1.00 0.00 H new ATOM 0 HA CYS A 10 2.827 5.066 -1.904 1.00 0.00 H new ATOM 0 HB2 CYS A 10 5.133 3.601 -3.231 1.00 0.00 H new ATOM 0 HB3 CYS A 10 5.186 5.156 -2.424 1.00 0.00 H new ATOM 121 N ARG A 11 2.323 6.019 -4.117 1.00 0.00 N ATOM 122 CA ARG A 11 2.005 6.616 -5.408 1.00 0.00 C ATOM 123 C ARG A 11 3.272 6.854 -6.223 1.00 0.00 C ATOM 124 O ARG A 11 3.536 6.150 -7.198 1.00 0.00 O ATOM 125 CB ARG A 11 1.252 7.934 -5.212 1.00 0.00 C ATOM 126 CG ARG A 11 0.868 8.616 -6.516 1.00 0.00 C ATOM 127 CD ARG A 11 -0.571 8.312 -6.901 1.00 0.00 C ATOM 128 NE ARG A 11 -1.480 9.389 -6.514 1.00 0.00 N ATOM 129 CZ ARG A 11 -2.699 9.549 -7.024 1.00 0.00 C ATOM 130 NH1 ARG A 11 -3.159 8.705 -7.940 1.00 0.00 N ATOM 131 NH2 ARG A 11 -3.461 10.554 -6.617 1.00 0.00 N ATOM 0 H ARG A 11 2.034 6.575 -3.312 1.00 0.00 H new ATOM 0 HA ARG A 11 1.368 5.921 -5.956 1.00 0.00 H new ATOM 0 HB2 ARG A 11 0.349 7.744 -4.632 1.00 0.00 H new ATOM 0 HB3 ARG A 11 1.871 8.613 -4.625 1.00 0.00 H new ATOM 0 HG2 ARG A 11 0.999 9.693 -6.417 1.00 0.00 H new ATOM 0 HG3 ARG A 11 1.536 8.285 -7.311 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -0.633 8.155 -7.978 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -0.885 7.383 -6.425 1.00 0.00 H new ATOM 0 HE ARG A 11 -1.162 10.057 -5.812 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -2.577 7.929 -8.256 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -4.094 8.833 -8.327 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -3.113 11.205 -5.913 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -4.395 10.677 -7.008 1.00 0.00 H new ATOM 145 N GLN A 12 4.054 7.851 -5.820 1.00 0.00 N ATOM 146 CA GLN A 12 5.293 8.179 -6.516 1.00 0.00 C ATOM 147 C GLN A 12 6.450 8.384 -5.538 1.00 0.00 C ATOM 148 O GLN A 12 7.542 8.786 -5.938 1.00 0.00 O ATOM 149 CB GLN A 12 5.103 9.438 -7.364 1.00 0.00 C ATOM 150 CG GLN A 12 4.276 9.209 -8.618 1.00 0.00 C ATOM 151 CD GLN A 12 4.824 9.950 -9.822 1.00 0.00 C ATOM 152 OE1 GLN A 12 5.191 11.121 -9.730 1.00 0.00 O ATOM 153 NE2 GLN A 12 4.881 9.269 -10.960 1.00 0.00 N ATOM 0 H GLN A 12 3.852 8.445 -5.016 1.00 0.00 H new ATOM 0 HA GLN A 12 5.542 7.338 -7.163 1.00 0.00 H new ATOM 0 HB2 GLN A 12 4.622 10.205 -6.757 1.00 0.00 H new ATOM 0 HB3 GLN A 12 6.081 9.824 -7.650 1.00 0.00 H new ATOM 0 HG2 GLN A 12 4.243 8.142 -8.837 1.00 0.00 H new ATOM 0 HG3 GLN A 12 3.250 9.529 -8.435 1.00 0.00 H new ATOM 0 HE21 GLN A 12 4.566 8.299 -10.990 1.00 0.00 H new ATOM 0 HE22 GLN A 12 5.240 9.715 -11.804 1.00 0.00 H new ATOM 162 N CYS A 13 6.209 8.108 -4.257 1.00 0.00 N ATOM 163 CA CYS A 13 7.240 8.266 -3.236 1.00 0.00 C ATOM 164 C CYS A 13 6.702 7.902 -1.855 1.00 0.00 C ATOM 165 O CYS A 13 7.188 6.970 -1.215 1.00 0.00 O ATOM 166 CB CYS A 13 7.767 9.704 -3.229 1.00 0.00 C ATOM 167 SG CYS A 13 9.414 9.896 -3.984 1.00 0.00 S ATOM 0 H CYS A 13 5.312 7.775 -3.904 1.00 0.00 H new ATOM 0 HA CYS A 13 8.059 7.588 -3.476 1.00 0.00 H new ATOM 0 HB2 CYS A 13 7.059 10.341 -3.759 1.00 0.00 H new ATOM 0 HB3 CYS A 13 7.807 10.060 -2.200 1.00 0.00 H new ATOM 172 N LYS A 14 5.698 8.646 -1.402 1.00 0.00 N ATOM 173 CA LYS A 14 5.096 8.404 -0.096 1.00 0.00 C ATOM 174 C LYS A 14 4.004 7.343 -0.186 1.00 0.00 C ATOM 175 O LYS A 14 3.446 7.101 -1.256 1.00 0.00 O ATOM 176 CB LYS A 14 4.516 9.701 0.470 1.00 0.00 C ATOM 177 CG LYS A 14 4.599 9.795 1.984 1.00 0.00 C ATOM 178 CD LYS A 14 6.016 10.093 2.447 1.00 0.00 C ATOM 179 CE LYS A 14 6.027 10.769 3.809 1.00 0.00 C ATOM 180 NZ LYS A 14 5.897 12.248 3.696 1.00 0.00 N ATOM 0 H LYS A 14 5.284 9.421 -1.920 1.00 0.00 H new ATOM 0 HA LYS A 14 5.876 8.040 0.572 1.00 0.00 H new ATOM 0 HB2 LYS A 14 5.045 10.547 0.032 1.00 0.00 H new ATOM 0 HB3 LYS A 14 3.473 9.786 0.166 1.00 0.00 H new ATOM 0 HG2 LYS A 14 3.927 10.577 2.338 1.00 0.00 H new ATOM 0 HG3 LYS A 14 4.260 8.859 2.427 1.00 0.00 H new ATOM 0 HD2 LYS A 14 6.587 9.166 2.495 1.00 0.00 H new ATOM 0 HD3 LYS A 14 6.511 10.734 1.718 1.00 0.00 H new ATOM 0 HE2 LYS A 14 5.210 10.378 4.415 1.00 0.00 H new ATOM 0 HE3 LYS A 14 6.954 10.525 4.328 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 5.909 12.671 4.646 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 6.691 12.625 3.139 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 5.001 12.483 3.224 1.00 0.00 H new ATOM 194 N LEU A 15 3.704 6.713 0.945 1.00 0.00 N ATOM 195 CA LEU A 15 2.679 5.677 0.996 1.00 0.00 C ATOM 196 C LEU A 15 1.289 6.293 1.122 1.00 0.00 C ATOM 197 O LEU A 15 1.133 7.393 1.652 1.00 0.00 O ATOM 198 CB LEU A 15 2.938 4.729 2.168 1.00 0.00 C ATOM 199 CG LEU A 15 3.253 5.415 3.500 1.00 0.00 C ATOM 200 CD1 LEU A 15 2.595 4.673 4.653 1.00 0.00 C ATOM 201 CD2 LEU A 15 4.757 5.503 3.710 1.00 0.00 C ATOM 0 H LEU A 15 4.157 6.902 1.839 1.00 0.00 H new ATOM 0 HA LEU A 15 2.723 5.112 0.065 1.00 0.00 H new ATOM 0 HB2 LEU A 15 2.062 4.094 2.302 1.00 0.00 H new ATOM 0 HB3 LEU A 15 3.770 4.074 1.909 1.00 0.00 H new ATOM 0 HG LEU A 15 2.849 6.427 3.470 1.00 0.00 H new ATOM 0 HD11 LEU A 15 2.831 5.176 5.591 1.00 0.00 H new ATOM 0 HD12 LEU A 15 1.515 4.661 4.509 1.00 0.00 H new ATOM 0 HD13 LEU A 15 2.968 3.649 4.687 1.00 0.00 H new ATOM 0 HD21 LEU A 15 4.963 5.993 4.661 1.00 0.00 H new ATOM 0 HD22 LEU A 15 5.182 4.499 3.719 1.00 0.00 H new ATOM 0 HD23 LEU A 15 5.204 6.079 2.900 1.00 0.00 H new ATOM 213 N LYS A 16 0.283 5.577 0.631 1.00 0.00 N ATOM 214 CA LYS A 16 -1.094 6.053 0.688 1.00 0.00 C ATOM 215 C LYS A 16 -1.592 6.110 2.131 1.00 0.00 C ATOM 216 O LYS A 16 -1.026 5.470 3.017 1.00 0.00 O ATOM 217 CB LYS A 16 -2.004 5.146 -0.142 1.00 0.00 C ATOM 218 CG LYS A 16 -2.002 5.476 -1.625 1.00 0.00 C ATOM 219 CD LYS A 16 -2.778 4.443 -2.427 1.00 0.00 C ATOM 220 CE LYS A 16 -2.462 4.537 -3.911 1.00 0.00 C ATOM 221 NZ LYS A 16 -3.443 5.394 -4.634 1.00 0.00 N ATOM 0 H LYS A 16 0.396 4.665 0.189 1.00 0.00 H new ATOM 0 HA LYS A 16 -1.121 7.061 0.273 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -1.691 4.111 -0.008 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -3.023 5.222 0.237 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -2.440 6.462 -1.780 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -0.975 5.523 -1.987 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -2.536 3.444 -2.065 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -3.847 4.588 -2.272 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -1.459 4.942 -4.044 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -2.462 3.538 -4.346 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -3.193 5.433 -5.643 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -4.397 4.994 -4.529 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -3.425 6.355 -4.236 1.00 0.00 H new ATOM 235 N PRO A 17 -2.663 6.881 2.384 1.00 0.00 N ATOM 236 CA PRO A 17 -3.237 7.019 3.727 1.00 0.00 C ATOM 237 C PRO A 17 -3.544 5.671 4.368 1.00 0.00 C ATOM 238 O PRO A 17 -3.925 4.719 3.686 1.00 0.00 O ATOM 239 CB PRO A 17 -4.530 7.802 3.485 1.00 0.00 C ATOM 240 CG PRO A 17 -4.289 8.552 2.221 1.00 0.00 C ATOM 241 CD PRO A 17 -3.398 7.677 1.384 1.00 0.00 C ATOM 0 HA PRO A 17 -2.548 7.511 4.414 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -5.386 7.133 3.391 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -4.743 8.479 4.312 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -5.227 8.760 1.706 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -3.815 9.513 2.422 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -3.975 7.043 0.711 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -2.722 8.267 0.765 1.00 0.00 H new ATOM 249 N ALA A 18 -3.375 5.596 5.684 1.00 0.00 N ATOM 250 CA ALA A 18 -3.633 4.365 6.420 1.00 0.00 C ATOM 251 C ALA A 18 -5.080 3.914 6.246 1.00 0.00 C ATOM 252 O ALA A 18 -6.006 4.573 6.718 1.00 0.00 O ATOM 253 CB ALA A 18 -3.311 4.554 7.894 1.00 0.00 C ATOM 0 H ALA A 18 -3.060 6.375 6.263 1.00 0.00 H new ATOM 0 HA ALA A 18 -2.986 3.587 6.015 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -3.508 3.626 8.431 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -2.260 4.821 8.006 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -3.933 5.350 8.303 1.00 0.00 H new ATOM 259 N GLY A 19 -5.266 2.788 5.565 1.00 0.00 N ATOM 260 CA GLY A 19 -6.602 2.270 5.341 1.00 0.00 C ATOM 261 C GLY A 19 -7.078 2.485 3.918 1.00 0.00 C ATOM 262 O GLY A 19 -8.279 2.577 3.665 1.00 0.00 O ATOM 0 H GLY A 19 -4.515 2.225 5.165 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -6.618 1.204 5.569 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -7.295 2.753 6.029 1.00 0.00 H new ATOM 266 N THR A 20 -6.133 2.567 2.986 1.00 0.00 N ATOM 267 CA THR A 20 -6.462 2.773 1.580 1.00 0.00 C ATOM 268 C THR A 20 -6.143 1.528 0.759 1.00 0.00 C ATOM 269 O THR A 20 -5.428 0.636 1.217 1.00 0.00 O ATOM 270 CB THR A 20 -5.694 3.974 1.026 1.00 0.00 C ATOM 271 OG1 THR A 20 -5.733 5.057 1.937 1.00 0.00 O ATOM 272 CG2 THR A 20 -6.233 4.469 -0.299 1.00 0.00 C ATOM 0 H THR A 20 -5.134 2.494 3.179 1.00 0.00 H new ATOM 0 HA THR A 20 -7.532 2.970 1.508 1.00 0.00 H new ATOM 0 HB THR A 20 -4.674 3.621 0.876 1.00 0.00 H new ATOM 0 HG1 THR A 20 -4.908 5.069 2.466 1.00 0.00 H new ATOM 0 HG21 THR A 20 -5.644 5.322 -0.636 1.00 0.00 H new ATOM 0 HG22 THR A 20 -6.171 3.670 -1.038 1.00 0.00 H new ATOM 0 HG23 THR A 20 -7.273 4.772 -0.178 1.00 0.00 H new ATOM 280 N THR A 21 -6.677 1.473 -0.457 1.00 0.00 N ATOM 281 CA THR A 21 -6.448 0.337 -1.341 1.00 0.00 C ATOM 282 C THR A 21 -5.106 0.465 -2.055 1.00 0.00 C ATOM 283 O THR A 21 -4.590 1.568 -2.236 1.00 0.00 O ATOM 284 CB THR A 21 -7.579 0.225 -2.367 1.00 0.00 C ATOM 285 OG1 THR A 21 -8.291 1.445 -2.465 1.00 0.00 O ATOM 286 CG2 THR A 21 -8.577 -0.864 -2.039 1.00 0.00 C ATOM 0 H THR A 21 -7.271 2.202 -0.852 1.00 0.00 H new ATOM 0 HA THR A 21 -6.430 -0.567 -0.733 1.00 0.00 H new ATOM 0 HB THR A 21 -7.091 -0.023 -3.309 1.00 0.00 H new ATOM 0 HG1 THR A 21 -7.683 2.156 -2.759 1.00 0.00 H new ATOM 0 HG21 THR A 21 -9.352 -0.890 -2.805 1.00 0.00 H new ATOM 0 HG22 THR A 21 -8.067 -1.827 -2.006 1.00 0.00 H new ATOM 0 HG23 THR A 21 -9.032 -0.661 -1.070 1.00 0.00 H new ATOM 294 N CYS A 22 -4.547 -0.671 -2.460 1.00 0.00 N ATOM 295 CA CYS A 22 -3.265 -0.686 -3.155 1.00 0.00 C ATOM 296 C CYS A 22 -3.111 -1.958 -3.983 1.00 0.00 C ATOM 297 O CYS A 22 -2.702 -1.909 -5.143 1.00 0.00 O ATOM 298 CB CYS A 22 -2.116 -0.574 -2.152 1.00 0.00 C ATOM 299 SG CYS A 22 -2.275 -1.678 -0.711 1.00 0.00 S ATOM 0 H CYS A 22 -4.961 -1.592 -2.319 1.00 0.00 H new ATOM 0 HA CYS A 22 -3.234 0.171 -3.828 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.179 -0.795 -2.663 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -2.053 0.456 -1.802 1.00 0.00 H new ATOM 304 N TRP A 23 -3.441 -3.095 -3.380 1.00 0.00 N ATOM 305 CA TRP A 23 -3.339 -4.380 -4.062 1.00 0.00 C ATOM 306 C TRP A 23 -4.723 -4.932 -4.389 1.00 0.00 C ATOM 307 O TRP A 23 -5.444 -5.392 -3.504 1.00 0.00 O ATOM 308 CB TRP A 23 -2.569 -5.380 -3.198 1.00 0.00 C ATOM 309 CG TRP A 23 -2.256 -6.661 -3.909 1.00 0.00 C ATOM 310 CD1 TRP A 23 -1.714 -6.796 -5.155 1.00 0.00 C ATOM 311 CD2 TRP A 23 -2.468 -7.989 -3.417 1.00 0.00 C ATOM 312 NE1 TRP A 23 -1.575 -8.127 -5.467 1.00 0.00 N ATOM 313 CE2 TRP A 23 -2.031 -8.879 -4.417 1.00 0.00 C ATOM 314 CE3 TRP A 23 -2.984 -8.513 -2.228 1.00 0.00 C ATOM 315 CZ2 TRP A 23 -2.095 -10.262 -4.263 1.00 0.00 C ATOM 316 CZ3 TRP A 23 -3.047 -9.885 -2.077 1.00 0.00 C ATOM 317 CH2 TRP A 23 -2.604 -10.746 -3.089 1.00 0.00 C ATOM 0 H TRP A 23 -3.781 -3.153 -2.420 1.00 0.00 H new ATOM 0 HA TRP A 23 -2.798 -4.226 -4.996 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -1.638 -4.921 -2.865 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -3.152 -5.602 -2.304 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -1.435 -5.976 -5.801 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -1.194 -8.495 -6.339 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -3.327 -7.857 -1.442 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -1.755 -10.928 -5.042 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -3.445 -10.301 -1.163 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -2.665 -11.814 -2.939 1.00 0.00 H new ATOM 328 N LYS A 24 -5.087 -4.883 -5.667 1.00 0.00 N ATOM 329 CA LYS A 24 -6.384 -5.379 -6.111 1.00 0.00 C ATOM 330 C LYS A 24 -6.218 -6.514 -7.116 1.00 0.00 C ATOM 331 O LYS A 24 -6.179 -6.285 -8.325 1.00 0.00 O ATOM 332 CB LYS A 24 -7.200 -4.245 -6.736 1.00 0.00 C ATOM 333 CG LYS A 24 -7.772 -3.274 -5.716 1.00 0.00 C ATOM 334 CD LYS A 24 -8.448 -2.092 -6.391 1.00 0.00 C ATOM 335 CE LYS A 24 -9.664 -2.529 -7.192 1.00 0.00 C ATOM 336 NZ LYS A 24 -10.359 -1.374 -7.823 1.00 0.00 N ATOM 0 H LYS A 24 -4.502 -4.505 -6.412 1.00 0.00 H new ATOM 0 HA LYS A 24 -6.915 -5.764 -5.240 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -6.568 -3.696 -7.434 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -8.018 -4.674 -7.316 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -8.491 -3.792 -5.082 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -6.974 -2.916 -5.066 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -8.750 -1.365 -5.637 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -7.737 -1.592 -7.050 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -9.355 -3.233 -7.965 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -10.358 -3.057 -6.538 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -11.182 -1.715 -8.360 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -10.676 -0.714 -7.084 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -9.705 -0.885 -8.467 1.00 0.00 H new ATOM 350 N THR A 25 -6.120 -7.738 -6.608 1.00 0.00 N ATOM 351 CA THR A 25 -5.958 -8.909 -7.461 1.00 0.00 C ATOM 352 C THR A 25 -7.305 -9.568 -7.742 1.00 0.00 C ATOM 353 O THR A 25 -8.271 -9.368 -7.006 1.00 0.00 O ATOM 354 CB THR A 25 -5.012 -9.916 -6.805 1.00 0.00 C ATOM 355 OG1 THR A 25 -5.098 -9.840 -5.394 1.00 0.00 O ATOM 356 CG2 THR A 25 -3.562 -9.712 -7.189 1.00 0.00 C ATOM 0 H THR A 25 -6.150 -7.945 -5.610 1.00 0.00 H new ATOM 0 HA THR A 25 -5.529 -8.581 -8.408 1.00 0.00 H new ATOM 0 HB THR A 25 -5.333 -10.893 -7.167 1.00 0.00 H new ATOM 0 HG1 THR A 25 -6.039 -9.788 -5.126 1.00 0.00 H new ATOM 0 HG21 THR A 25 -2.945 -10.459 -6.690 1.00 0.00 H new ATOM 0 HG22 THR A 25 -3.454 -9.815 -8.269 1.00 0.00 H new ATOM 0 HG23 THR A 25 -3.242 -8.715 -6.886 1.00 0.00 H new ATOM 364 N SER A 26 -7.361 -10.354 -8.812 1.00 0.00 N ATOM 365 CA SER A 26 -8.590 -11.042 -9.191 1.00 0.00 C ATOM 366 C SER A 26 -9.051 -11.983 -8.083 1.00 0.00 C ATOM 367 O SER A 26 -10.248 -12.210 -7.905 1.00 0.00 O ATOM 368 CB SER A 26 -8.381 -11.827 -10.488 1.00 0.00 C ATOM 369 OG SER A 26 -7.095 -12.421 -10.523 1.00 0.00 O ATOM 0 H SER A 26 -6.570 -10.530 -9.432 1.00 0.00 H new ATOM 0 HA SER A 26 -9.363 -10.290 -9.350 1.00 0.00 H new ATOM 0 HB2 SER A 26 -9.145 -12.600 -10.576 1.00 0.00 H new ATOM 0 HB3 SER A 26 -8.501 -11.162 -11.343 1.00 0.00 H new ATOM 0 HG SER A 26 -6.987 -12.918 -11.361 1.00 0.00 H new ATOM 375 N VAL A 27 -8.093 -12.528 -7.340 1.00 0.00 N ATOM 376 CA VAL A 27 -8.401 -13.445 -6.249 1.00 0.00 C ATOM 377 C VAL A 27 -8.890 -12.690 -5.018 1.00 0.00 C ATOM 378 O VAL A 27 -9.731 -13.184 -4.267 1.00 0.00 O ATOM 379 CB VAL A 27 -7.174 -14.292 -5.862 1.00 0.00 C ATOM 380 CG1 VAL A 27 -7.563 -15.374 -4.868 1.00 0.00 C ATOM 381 CG2 VAL A 27 -6.534 -14.900 -7.101 1.00 0.00 C ATOM 0 H VAL A 27 -7.097 -12.350 -7.474 1.00 0.00 H new ATOM 0 HA VAL A 27 -9.191 -14.105 -6.606 1.00 0.00 H new ATOM 0 HB VAL A 27 -6.442 -13.641 -5.385 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -6.683 -15.962 -4.607 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -7.971 -14.912 -3.969 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -8.315 -16.025 -5.314 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -5.669 -15.495 -6.809 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -7.258 -15.537 -7.609 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -6.216 -14.104 -7.774 1.00 0.00 H new ATOM 391 N SER A 28 -8.358 -11.489 -4.817 1.00 0.00 N ATOM 392 CA SER A 28 -8.741 -10.664 -3.677 1.00 0.00 C ATOM 393 C SER A 28 -8.042 -9.309 -3.726 1.00 0.00 C ATOM 394 O SER A 28 -7.363 -8.985 -4.700 1.00 0.00 O ATOM 395 CB SER A 28 -8.402 -11.378 -2.367 1.00 0.00 C ATOM 396 OG SER A 28 -7.000 -11.489 -2.195 1.00 0.00 O ATOM 0 H SER A 28 -7.660 -11.065 -5.429 1.00 0.00 H new ATOM 0 HA SER A 28 -9.817 -10.499 -3.725 1.00 0.00 H new ATOM 0 HB2 SER A 28 -8.832 -10.830 -1.529 1.00 0.00 H new ATOM 0 HB3 SER A 28 -8.852 -12.371 -2.363 1.00 0.00 H new ATOM 0 HG SER A 28 -6.809 -11.947 -1.350 1.00 0.00 H new ATOM 402 N SER A 29 -8.214 -8.522 -2.669 1.00 0.00 N ATOM 403 CA SER A 29 -7.600 -7.202 -2.591 1.00 0.00 C ATOM 404 C SER A 29 -7.294 -6.829 -1.144 1.00 0.00 C ATOM 405 O SER A 29 -8.126 -7.014 -0.256 1.00 0.00 O ATOM 406 CB SER A 29 -8.518 -6.151 -3.217 1.00 0.00 C ATOM 407 OG SER A 29 -9.243 -6.692 -4.308 1.00 0.00 O ATOM 0 H SER A 29 -8.774 -8.776 -1.855 1.00 0.00 H new ATOM 0 HA SER A 29 -6.662 -7.232 -3.146 1.00 0.00 H new ATOM 0 HB2 SER A 29 -9.212 -5.776 -2.465 1.00 0.00 H new ATOM 0 HB3 SER A 29 -7.925 -5.301 -3.556 1.00 0.00 H new ATOM 0 HG SER A 29 -9.824 -6.001 -4.690 1.00 0.00 H new ATOM 413 N HIS A 30 -6.095 -6.303 -0.914 1.00 0.00 N ATOM 414 CA HIS A 30 -5.680 -5.904 0.426 1.00 0.00 C ATOM 415 C HIS A 30 -5.669 -4.385 0.563 1.00 0.00 C ATOM 416 O HIS A 30 -5.928 -3.663 -0.399 1.00 0.00 O ATOM 417 CB HIS A 30 -4.292 -6.466 0.741 1.00 0.00 C ATOM 418 CG HIS A 30 -4.268 -7.957 0.882 1.00 0.00 C ATOM 419 ND1 HIS A 30 -3.263 -8.635 1.538 1.00 0.00 N ATOM 420 CD2 HIS A 30 -5.136 -8.902 0.448 1.00 0.00 C ATOM 421 CE1 HIS A 30 -3.512 -9.932 1.501 1.00 0.00 C ATOM 422 NE2 HIS A 30 -4.642 -10.120 0.846 1.00 0.00 N ATOM 0 H HIS A 30 -5.394 -6.143 -1.638 1.00 0.00 H new ATOM 0 HA HIS A 30 -6.399 -6.310 1.138 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -3.602 -6.173 -0.050 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -3.928 -6.016 1.664 1.00 0.00 H new ATOM 0 HD1 HIS A 30 -2.453 -8.203 1.983 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -6.046 -8.730 -0.107 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -2.896 -10.706 1.933 1.00 0.00 H new ATOM 431 N TYR A 31 -5.368 -3.908 1.767 1.00 0.00 N ATOM 432 CA TYR A 31 -5.323 -2.474 2.031 1.00 0.00 C ATOM 433 C TYR A 31 -4.033 -2.094 2.750 1.00 0.00 C ATOM 434 O TYR A 31 -3.382 -2.937 3.367 1.00 0.00 O ATOM 435 CB TYR A 31 -6.531 -2.051 2.867 1.00 0.00 C ATOM 436 CG TYR A 31 -7.810 -1.934 2.069 1.00 0.00 C ATOM 437 CD1 TYR A 31 -8.469 -3.067 1.608 1.00 0.00 C ATOM 438 CD2 TYR A 31 -8.358 -0.692 1.776 1.00 0.00 C ATOM 439 CE1 TYR A 31 -9.638 -2.965 0.878 1.00 0.00 C ATOM 440 CE2 TYR A 31 -9.527 -0.581 1.047 1.00 0.00 C ATOM 441 CZ TYR A 31 -10.163 -1.720 0.601 1.00 0.00 C ATOM 442 OH TYR A 31 -11.327 -1.614 -0.126 1.00 0.00 O ATOM 0 H TYR A 31 -5.152 -4.493 2.574 1.00 0.00 H new ATOM 0 HA TYR A 31 -5.351 -1.952 1.075 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -6.678 -2.774 3.669 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -6.318 -1.092 3.338 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -8.061 -4.043 1.824 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -7.862 0.202 2.124 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -10.138 -3.855 0.526 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -9.940 0.393 0.828 1.00 0.00 H new ATOM 0 HH TYR A 31 -11.562 -0.668 -0.232 1.00 0.00 H new ATOM 452 N CYS A 32 -3.670 -0.818 2.668 1.00 0.00 N ATOM 453 CA CYS A 32 -2.457 -0.325 3.311 1.00 0.00 C ATOM 454 C CYS A 32 -2.755 0.176 4.721 1.00 0.00 C ATOM 455 O CYS A 32 -3.858 0.643 5.004 1.00 0.00 O ATOM 456 CB CYS A 32 -1.834 0.797 2.479 1.00 0.00 C ATOM 457 SG CYS A 32 -0.015 0.861 2.562 1.00 0.00 S ATOM 0 H CYS A 32 -4.198 -0.107 2.163 1.00 0.00 H new ATOM 0 HA CYS A 32 -1.750 -1.152 3.380 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -2.136 0.674 1.439 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -2.236 1.752 2.817 1.00 0.00 H new ATOM 462 N THR A 33 -1.764 0.077 5.601 1.00 0.00 N ATOM 463 CA THR A 33 -1.920 0.521 6.981 1.00 0.00 C ATOM 464 C THR A 33 -1.199 1.846 7.220 1.00 0.00 C ATOM 465 O THR A 33 -0.936 2.221 8.363 1.00 0.00 O ATOM 466 CB THR A 33 -1.388 -0.543 7.943 1.00 0.00 C ATOM 467 OG1 THR A 33 -0.340 -1.283 7.342 1.00 0.00 O ATOM 468 CG2 THR A 33 -2.446 -1.527 8.392 1.00 0.00 C ATOM 0 H THR A 33 -0.844 -0.307 5.383 1.00 0.00 H new ATOM 0 HA THR A 33 -2.983 0.673 7.166 1.00 0.00 H new ATOM 0 HB THR A 33 -1.034 0.007 8.815 1.00 0.00 H new ATOM 0 HG1 THR A 33 0.094 -1.844 8.018 1.00 0.00 H new ATOM 0 HG21 THR A 33 -2.002 -2.254 9.072 1.00 0.00 H new ATOM 0 HG22 THR A 33 -3.246 -0.993 8.904 1.00 0.00 H new ATOM 0 HG23 THR A 33 -2.853 -2.045 7.524 1.00 0.00 H new ATOM 476 N GLY A 34 -0.881 2.553 6.138 1.00 0.00 N ATOM 477 CA GLY A 34 -0.195 3.828 6.257 1.00 0.00 C ATOM 478 C GLY A 34 1.084 3.734 7.068 1.00 0.00 C ATOM 479 O GLY A 34 1.551 4.731 7.618 1.00 0.00 O ATOM 0 H GLY A 34 -1.086 2.265 5.181 1.00 0.00 H new ATOM 0 HA2 GLY A 34 0.039 4.204 5.261 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -0.863 4.553 6.723 1.00 0.00 H new ATOM 483 N ARG A 35 1.653 2.534 7.143 1.00 0.00 N ATOM 484 CA ARG A 35 2.886 2.320 7.894 1.00 0.00 C ATOM 485 C ARG A 35 4.020 1.880 6.973 1.00 0.00 C ATOM 486 O ARG A 35 5.183 2.211 7.205 1.00 0.00 O ATOM 487 CB ARG A 35 2.667 1.274 8.990 1.00 0.00 C ATOM 488 CG ARG A 35 2.058 -0.022 8.482 1.00 0.00 C ATOM 489 CD ARG A 35 2.588 -1.224 9.247 1.00 0.00 C ATOM 490 NE ARG A 35 1.899 -1.409 10.522 1.00 0.00 N ATOM 491 CZ ARG A 35 1.950 -2.530 11.237 1.00 0.00 C ATOM 492 NH1 ARG A 35 2.657 -3.568 10.806 1.00 0.00 N ATOM 493 NH2 ARG A 35 1.293 -2.614 12.385 1.00 0.00 N ATOM 0 H ARG A 35 1.281 1.697 6.694 1.00 0.00 H new ATOM 0 HA ARG A 35 3.167 3.267 8.356 1.00 0.00 H new ATOM 0 HB2 ARG A 35 3.622 1.054 9.467 1.00 0.00 H new ATOM 0 HB3 ARG A 35 2.017 1.695 9.757 1.00 0.00 H new ATOM 0 HG2 ARG A 35 0.973 0.022 8.578 1.00 0.00 H new ATOM 0 HG3 ARG A 35 2.280 -0.138 7.421 1.00 0.00 H new ATOM 0 HD2 ARG A 35 2.472 -2.121 8.639 1.00 0.00 H new ATOM 0 HD3 ARG A 35 3.656 -1.097 9.427 1.00 0.00 H new ATOM 0 HE ARG A 35 1.346 -0.633 10.886 1.00 0.00 H new ATOM 0 HH11 ARG A 35 3.164 -3.508 9.923 1.00 0.00 H new ATOM 0 HH12 ARG A 35 2.693 -4.425 11.358 1.00 0.00 H new ATOM 0 HH21 ARG A 35 0.748 -1.819 12.720 1.00 0.00 H new ATOM 0 HH22 ARG A 35 1.332 -3.473 12.933 1.00 0.00 H new ATOM 507 N SER A 36 3.676 1.132 5.930 1.00 0.00 N ATOM 508 CA SER A 36 4.667 0.648 4.977 1.00 0.00 C ATOM 509 C SER A 36 4.064 0.522 3.582 1.00 0.00 C ATOM 510 O SER A 36 2.844 0.514 3.420 1.00 0.00 O ATOM 511 CB SER A 36 5.222 -0.704 5.429 1.00 0.00 C ATOM 512 OG SER A 36 6.392 -0.539 6.212 1.00 0.00 O ATOM 0 H SER A 36 2.718 0.848 5.724 1.00 0.00 H new ATOM 0 HA SER A 36 5.481 1.372 4.938 1.00 0.00 H new ATOM 0 HB2 SER A 36 4.466 -1.236 6.007 1.00 0.00 H new ATOM 0 HB3 SER A 36 5.448 -1.318 4.557 1.00 0.00 H new ATOM 0 HG SER A 36 6.348 0.315 6.690 1.00 0.00 H new ATOM 518 N CYS A 37 4.928 0.423 2.576 1.00 0.00 N ATOM 519 CA CYS A 37 4.481 0.297 1.194 1.00 0.00 C ATOM 520 C CYS A 37 3.886 -1.085 0.938 1.00 0.00 C ATOM 521 O CYS A 37 3.017 -1.248 0.082 1.00 0.00 O ATOM 522 CB CYS A 37 5.645 0.549 0.235 1.00 0.00 C ATOM 523 SG CYS A 37 5.164 1.373 -1.318 1.00 0.00 S ATOM 0 H CYS A 37 5.941 0.428 2.693 1.00 0.00 H new ATOM 0 HA CYS A 37 3.707 1.044 1.019 1.00 0.00 H new ATOM 0 HB2 CYS A 37 6.393 1.159 0.741 1.00 0.00 H new ATOM 0 HB3 CYS A 37 6.118 -0.404 -0.003 1.00 0.00 H new ATOM 528 N GLU A 38 4.361 -2.077 1.685 1.00 0.00 N ATOM 529 CA GLU A 38 3.876 -3.444 1.537 1.00 0.00 C ATOM 530 C GLU A 38 2.485 -3.597 2.145 1.00 0.00 C ATOM 531 O GLU A 38 2.324 -3.571 3.365 1.00 0.00 O ATOM 532 CB GLU A 38 4.845 -4.426 2.199 1.00 0.00 C ATOM 533 CG GLU A 38 6.076 -4.724 1.359 1.00 0.00 C ATOM 534 CD GLU A 38 5.943 -6.009 0.566 1.00 0.00 C ATOM 535 OE1 GLU A 38 4.924 -6.168 -0.140 1.00 0.00 O ATOM 536 OE2 GLU A 38 6.857 -6.856 0.649 1.00 0.00 O ATOM 0 H GLU A 38 5.081 -1.959 2.398 1.00 0.00 H new ATOM 0 HA GLU A 38 3.814 -3.667 0.472 1.00 0.00 H new ATOM 0 HB2 GLU A 38 5.161 -4.020 3.160 1.00 0.00 H new ATOM 0 HB3 GLU A 38 4.320 -5.359 2.404 1.00 0.00 H new ATOM 0 HG2 GLU A 38 6.253 -3.895 0.674 1.00 0.00 H new ATOM 0 HG3 GLU A 38 6.948 -4.791 2.010 1.00 0.00 H new ATOM 543 N CYS A 39 1.484 -3.757 1.286 1.00 0.00 N ATOM 544 CA CYS A 39 0.106 -3.915 1.737 1.00 0.00 C ATOM 545 C CYS A 39 -0.035 -5.143 2.636 1.00 0.00 C ATOM 546 O CYS A 39 0.073 -6.277 2.167 1.00 0.00 O ATOM 547 CB CYS A 39 -0.833 -4.039 0.536 1.00 0.00 C ATOM 548 SG CYS A 39 -0.568 -2.775 -0.749 1.00 0.00 S ATOM 0 H CYS A 39 1.601 -3.781 0.273 1.00 0.00 H new ATOM 0 HA CYS A 39 -0.166 -3.031 2.314 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -0.708 -5.026 0.091 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -1.863 -3.976 0.886 1.00 0.00 H new ATOM 553 N PRO A 40 -0.280 -4.939 3.944 1.00 0.00 N ATOM 554 CA PRO A 40 -0.433 -6.043 4.898 1.00 0.00 C ATOM 555 C PRO A 40 -1.458 -7.071 4.433 1.00 0.00 C ATOM 556 O PRO A 40 -2.162 -6.859 3.445 1.00 0.00 O ATOM 557 CB PRO A 40 -0.915 -5.348 6.173 1.00 0.00 C ATOM 558 CG PRO A 40 -0.403 -3.954 6.061 1.00 0.00 C ATOM 559 CD PRO A 40 -0.426 -3.622 4.595 1.00 0.00 C ATOM 0 HA PRO A 40 0.494 -6.602 5.026 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -2.002 -5.366 6.247 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -0.527 -5.842 7.064 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -1.026 -3.262 6.628 1.00 0.00 H new ATOM 0 HG3 PRO A 40 0.607 -3.876 6.463 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -1.357 -3.133 4.308 1.00 0.00 H new ATOM 0 HD3 PRO A 40 0.386 -2.947 4.323 1.00 0.00 H new ATOM 567 N SER A 41 -1.537 -8.187 5.151 1.00 0.00 N ATOM 568 CA SER A 41 -2.476 -9.250 4.812 1.00 0.00 C ATOM 569 C SER A 41 -3.688 -9.220 5.738 1.00 0.00 C ATOM 570 O SER A 41 -4.242 -10.264 6.084 1.00 0.00 O ATOM 571 CB SER A 41 -1.788 -10.613 4.897 1.00 0.00 C ATOM 572 OG SER A 41 -2.411 -11.553 4.039 1.00 0.00 O ATOM 0 H SER A 41 -0.962 -8.378 5.971 1.00 0.00 H new ATOM 0 HA SER A 41 -2.818 -9.087 3.790 1.00 0.00 H new ATOM 0 HB2 SER A 41 -0.737 -10.511 4.627 1.00 0.00 H new ATOM 0 HB3 SER A 41 -1.820 -10.977 5.924 1.00 0.00 H new ATOM 0 HG SER A 41 -1.952 -12.416 4.111 1.00 0.00 H new ATOM 578 N TYR A 42 -4.093 -8.019 6.136 1.00 0.00 N ATOM 579 CA TYR A 42 -5.239 -7.853 7.023 1.00 0.00 C ATOM 580 C TYR A 42 -6.289 -6.942 6.391 1.00 0.00 C ATOM 581 O TYR A 42 -6.373 -5.758 6.719 1.00 0.00 O ATOM 582 CB TYR A 42 -4.791 -7.279 8.368 1.00 0.00 C ATOM 583 CG TYR A 42 -3.669 -8.058 9.017 1.00 0.00 C ATOM 584 CD1 TYR A 42 -2.341 -7.719 8.791 1.00 0.00 C ATOM 585 CD2 TYR A 42 -3.939 -9.133 9.855 1.00 0.00 C ATOM 586 CE1 TYR A 42 -1.313 -8.429 9.381 1.00 0.00 C ATOM 587 CE2 TYR A 42 -2.916 -9.847 10.450 1.00 0.00 C ATOM 588 CZ TYR A 42 -1.606 -9.491 10.210 1.00 0.00 C ATOM 589 OH TYR A 42 -0.585 -10.201 10.800 1.00 0.00 O ATOM 0 H TYR A 42 -3.645 -7.146 5.858 1.00 0.00 H new ATOM 0 HA TYR A 42 -5.686 -8.834 7.186 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -4.470 -6.247 8.224 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -5.645 -7.255 9.046 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -2.108 -6.887 8.143 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -4.964 -9.415 10.044 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -0.286 -8.154 9.194 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -3.142 -10.680 11.100 1.00 0.00 H new ATOM 0 HH TYR A 42 -0.962 -10.916 11.354 1.00 0.00 H new ATOM 599 N PRO A 43 -7.106 -7.485 5.472 1.00 0.00 N ATOM 600 CA PRO A 43 -8.154 -6.714 4.794 1.00 0.00 C ATOM 601 C PRO A 43 -9.060 -5.979 5.777 1.00 0.00 C ATOM 602 O PRO A 43 -9.800 -6.601 6.538 1.00 0.00 O ATOM 603 CB PRO A 43 -8.946 -7.781 4.034 1.00 0.00 C ATOM 604 CG PRO A 43 -7.977 -8.892 3.821 1.00 0.00 C ATOM 605 CD PRO A 43 -7.074 -8.889 5.023 1.00 0.00 C ATOM 0 HA PRO A 43 -7.737 -5.936 4.154 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -9.811 -8.115 4.607 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -9.321 -7.395 3.086 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -8.493 -9.847 3.723 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -7.407 -8.742 2.904 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -7.434 -9.567 5.797 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -6.063 -9.206 4.767 1.00 0.00 H new ATOM 613 N GLY A 44 -8.995 -4.652 5.754 1.00 0.00 N ATOM 614 CA GLY A 44 -9.814 -3.854 6.647 1.00 0.00 C ATOM 615 C GLY A 44 -9.192 -3.698 8.021 1.00 0.00 C ATOM 616 O GLY A 44 -9.928 -3.818 9.023 1.00 0.00 O ATOM 617 OXT GLY A 44 -7.968 -3.458 8.095 1.00 0.00 O ATOM 0 H GLY A 44 -8.390 -4.115 5.133 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -9.970 -2.868 6.208 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -10.795 -4.318 6.746 1.00 0.00 H new