USER MOD reduce.3.24.130724 H: found=0, std=0, add=278, rem=0, adj=15 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 25 THR OG1 : rot 180:sc= -0.581 USER MOD Set 1.2: A 26 SER OG : rot 180:sc= 0.0019 USER MOD Single : A 5 THR OG1 : rot 43:sc= 0.555 USER MOD Single : A 6 THR OG1 : rot 21:sc= 0.12 USER MOD Single : A 12 GLN : amide:sc= -0.119 X(o=-0.12,f=-0.013) 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 85:sc= 0.401 USER MOD Single : A 21 THR OG1 : rot -173:sc= -1.13 USER MOD Single : A 24 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.117) USER MOD Single : A 28 SER OG : rot 134:sc= 0.638 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 30 HIS : no HE2:sc= -1.89 K(o=-1.8,f=-3.4!) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot -38:sc= 0.979 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 42 N CYS A 4 12.696 7.228 -0.716 1.00 0.00 N ATOM 43 CA CYS A 4 11.454 7.126 -1.474 1.00 0.00 C ATOM 44 C CYS A 4 10.951 5.686 -1.502 1.00 0.00 C ATOM 45 O CYS A 4 11.616 4.796 -2.031 1.00 0.00 O ATOM 46 CB CYS A 4 11.661 7.634 -2.902 1.00 0.00 C ATOM 47 SG CYS A 4 11.478 9.438 -3.083 1.00 0.00 S ATOM 0 HA CYS A 4 10.704 7.744 -0.981 1.00 0.00 H new ATOM 0 HB2 CYS A 4 12.657 7.345 -3.238 1.00 0.00 H new ATOM 0 HB3 CYS A 4 10.946 7.139 -3.560 1.00 0.00 H new ATOM 52 N THR A 5 9.772 5.466 -0.929 1.00 0.00 N ATOM 53 CA THR A 5 9.179 4.134 -0.889 1.00 0.00 C ATOM 54 C THR A 5 8.365 3.863 -2.150 1.00 0.00 C ATOM 55 O THR A 5 7.279 4.414 -2.330 1.00 0.00 O ATOM 56 CB THR A 5 8.291 3.986 0.347 1.00 0.00 C ATOM 57 OG1 THR A 5 7.719 5.231 0.706 1.00 0.00 O ATOM 58 CG2 THR A 5 9.031 3.456 1.556 1.00 0.00 C ATOM 0 H THR A 5 9.209 6.192 -0.486 1.00 0.00 H new ATOM 0 HA THR A 5 9.987 3.405 -0.837 1.00 0.00 H new ATOM 0 HB THR A 5 7.524 3.265 0.066 1.00 0.00 H new ATOM 0 HG1 THR A 5 7.406 5.692 -0.100 1.00 0.00 H new ATOM 0 HG21 THR A 5 8.343 3.375 2.397 1.00 0.00 H new ATOM 0 HG22 THR A 5 9.443 2.473 1.328 1.00 0.00 H new ATOM 0 HG23 THR A 5 9.841 4.138 1.814 1.00 0.00 H new ATOM 66 N THR A 6 8.897 3.012 -3.020 1.00 0.00 N ATOM 67 CA THR A 6 8.220 2.668 -4.265 1.00 0.00 C ATOM 68 C THR A 6 7.621 1.267 -4.190 1.00 0.00 C ATOM 69 O THR A 6 8.298 0.311 -3.811 1.00 0.00 O ATOM 70 CB THR A 6 9.194 2.757 -5.441 1.00 0.00 C ATOM 71 OG1 THR A 6 10.288 1.878 -5.253 1.00 0.00 O ATOM 72 CG2 THR A 6 9.752 4.147 -5.652 1.00 0.00 C ATOM 0 H THR A 6 9.795 2.548 -2.886 1.00 0.00 H new ATOM 0 HA THR A 6 7.410 3.382 -4.418 1.00 0.00 H new ATOM 0 HB THR A 6 8.612 2.480 -6.320 1.00 0.00 H new ATOM 0 HG1 THR A 6 10.039 1.177 -4.615 1.00 0.00 H new ATOM 0 HG21 THR A 6 10.435 4.140 -6.501 1.00 0.00 H new ATOM 0 HG22 THR A 6 8.935 4.841 -5.850 1.00 0.00 H new ATOM 0 HG23 THR A 6 10.288 4.463 -4.757 1.00 0.00 H new ATOM 80 N GLY A 7 6.349 1.152 -4.555 1.00 0.00 N ATOM 81 CA GLY A 7 5.681 -0.135 -4.522 1.00 0.00 C ATOM 82 C GLY A 7 4.232 -0.050 -4.967 1.00 0.00 C ATOM 83 O GLY A 7 3.843 0.907 -5.637 1.00 0.00 O ATOM 0 H GLY A 7 5.768 1.928 -4.873 1.00 0.00 H new ATOM 0 HA2 GLY A 7 6.215 -0.834 -5.166 1.00 0.00 H new ATOM 0 HA3 GLY A 7 5.724 -0.537 -3.510 1.00 0.00 H new ATOM 87 N PRO A 8 3.404 -1.045 -4.608 1.00 0.00 N ATOM 88 CA PRO A 8 1.987 -1.067 -4.984 1.00 0.00 C ATOM 89 C PRO A 8 1.166 -0.031 -4.221 1.00 0.00 C ATOM 90 O PRO A 8 0.138 0.439 -4.708 1.00 0.00 O ATOM 91 CB PRO A 8 1.543 -2.482 -4.608 1.00 0.00 C ATOM 92 CG PRO A 8 2.465 -2.888 -3.512 1.00 0.00 C ATOM 93 CD PRO A 8 3.784 -2.227 -3.811 1.00 0.00 C ATOM 0 HA PRO A 8 1.842 -0.824 -6.037 1.00 0.00 H new ATOM 0 HB2 PRO A 8 0.504 -2.497 -4.278 1.00 0.00 H new ATOM 0 HB3 PRO A 8 1.616 -3.159 -5.459 1.00 0.00 H new ATOM 0 HG2 PRO A 8 2.081 -2.571 -2.542 1.00 0.00 H new ATOM 0 HG3 PRO A 8 2.572 -3.972 -3.474 1.00 0.00 H new ATOM 0 HD2 PRO A 8 4.307 -1.944 -2.898 1.00 0.00 H new ATOM 0 HD3 PRO A 8 4.448 -2.889 -4.367 1.00 0.00 H new ATOM 101 N CYS A 9 1.625 0.318 -3.024 1.00 0.00 N ATOM 102 CA CYS A 9 0.929 1.298 -2.196 1.00 0.00 C ATOM 103 C CYS A 9 1.679 2.627 -2.169 1.00 0.00 C ATOM 104 O CYS A 9 1.578 3.386 -1.205 1.00 0.00 O ATOM 105 CB CYS A 9 0.761 0.765 -0.772 1.00 0.00 C ATOM 106 SG CYS A 9 -0.609 1.533 0.150 1.00 0.00 S ATOM 0 H CYS A 9 2.474 -0.062 -2.606 1.00 0.00 H new ATOM 0 HA CYS A 9 -0.055 1.469 -2.633 1.00 0.00 H new ATOM 0 HB2 CYS A 9 0.598 -0.312 -0.815 1.00 0.00 H new ATOM 0 HB3 CYS A 9 1.689 0.925 -0.223 1.00 0.00 H new ATOM 111 N CYS A 10 2.429 2.902 -3.231 1.00 0.00 N ATOM 112 CA CYS A 10 3.193 4.141 -3.327 1.00 0.00 C ATOM 113 C CYS A 10 3.200 4.666 -4.759 1.00 0.00 C ATOM 114 O CYS A 10 3.530 3.938 -5.695 1.00 0.00 O ATOM 115 CB CYS A 10 4.628 3.919 -2.846 1.00 0.00 C ATOM 116 SG CYS A 10 4.750 3.087 -1.230 1.00 0.00 S ATOM 0 H CYS A 10 2.524 2.284 -4.037 1.00 0.00 H new ATOM 0 HA CYS A 10 2.714 4.884 -2.689 1.00 0.00 H new ATOM 0 HB2 CYS A 10 5.161 3.326 -3.589 1.00 0.00 H new ATOM 0 HB3 CYS A 10 5.133 4.883 -2.785 1.00 0.00 H new ATOM 121 N ARG A 11 2.834 5.933 -4.922 1.00 0.00 N ATOM 122 CA ARG A 11 2.798 6.553 -6.241 1.00 0.00 C ATOM 123 C ARG A 11 4.181 6.540 -6.886 1.00 0.00 C ATOM 124 O ARG A 11 4.477 5.687 -7.723 1.00 0.00 O ATOM 125 CB ARG A 11 2.277 7.989 -6.139 1.00 0.00 C ATOM 126 CG ARG A 11 0.761 8.086 -6.113 1.00 0.00 C ATOM 127 CD ARG A 11 0.291 9.520 -6.294 1.00 0.00 C ATOM 128 NE ARG A 11 -0.938 9.599 -7.079 1.00 0.00 N ATOM 129 CZ ARG A 11 -1.735 10.665 -7.103 1.00 0.00 C ATOM 130 NH1 ARG A 11 -1.436 11.742 -6.388 1.00 0.00 N ATOM 131 NH2 ARG A 11 -2.835 10.654 -7.845 1.00 0.00 N ATOM 0 H ARG A 11 2.558 6.550 -4.158 1.00 0.00 H new ATOM 0 HA ARG A 11 2.121 5.975 -6.870 1.00 0.00 H new ATOM 0 HB2 ARG A 11 2.678 8.449 -5.235 1.00 0.00 H new ATOM 0 HB3 ARG A 11 2.655 8.565 -6.984 1.00 0.00 H new ATOM 0 HG2 ARG A 11 0.342 7.462 -6.903 1.00 0.00 H new ATOM 0 HG3 ARG A 11 0.387 7.696 -5.166 1.00 0.00 H new ATOM 0 HD2 ARG A 11 0.126 9.973 -5.317 1.00 0.00 H new ATOM 0 HD3 ARG A 11 1.073 10.098 -6.786 1.00 0.00 H new ATOM 0 HE ARG A 11 -1.201 8.790 -7.642 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -0.592 11.756 -5.816 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -2.051 12.556 -6.410 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -3.070 9.829 -8.397 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -3.446 11.471 -7.864 1.00 0.00 H new ATOM 145 N GLN A 12 5.025 7.490 -6.494 1.00 0.00 N ATOM 146 CA GLN A 12 6.376 7.583 -7.039 1.00 0.00 C ATOM 147 C GLN A 12 7.408 7.842 -5.941 1.00 0.00 C ATOM 148 O GLN A 12 8.582 8.075 -6.230 1.00 0.00 O ATOM 149 CB GLN A 12 6.445 8.694 -8.086 1.00 0.00 C ATOM 150 CG GLN A 12 5.756 8.341 -9.394 1.00 0.00 C ATOM 151 CD GLN A 12 6.323 9.104 -10.576 1.00 0.00 C ATOM 152 OE1 GLN A 12 5.601 9.817 -11.273 1.00 0.00 O ATOM 153 NE2 GLN A 12 7.622 8.956 -10.807 1.00 0.00 N ATOM 0 H GLN A 12 4.798 8.205 -5.803 1.00 0.00 H new ATOM 0 HA GLN A 12 6.612 6.627 -7.506 1.00 0.00 H new ATOM 0 HB2 GLN A 12 5.990 9.596 -7.677 1.00 0.00 H new ATOM 0 HB3 GLN A 12 7.490 8.928 -8.287 1.00 0.00 H new ATOM 0 HG2 GLN A 12 5.855 7.271 -9.576 1.00 0.00 H new ATOM 0 HG3 GLN A 12 4.690 8.552 -9.307 1.00 0.00 H new ATOM 0 HE21 GLN A 12 8.182 8.355 -10.203 1.00 0.00 H new ATOM 0 HE22 GLN A 12 8.060 9.444 -11.588 1.00 0.00 H new ATOM 162 N CYS A 13 6.971 7.802 -4.684 1.00 0.00 N ATOM 163 CA CYS A 13 7.868 8.034 -3.556 1.00 0.00 C ATOM 164 C CYS A 13 7.126 7.895 -2.231 1.00 0.00 C ATOM 165 O CYS A 13 7.623 7.273 -1.292 1.00 0.00 O ATOM 166 CB CYS A 13 8.498 9.425 -3.655 1.00 0.00 C ATOM 167 SG CYS A 13 9.647 9.821 -2.297 1.00 0.00 S ATOM 0 H CYS A 13 6.004 7.612 -4.422 1.00 0.00 H new ATOM 0 HA CYS A 13 8.656 7.281 -3.592 1.00 0.00 H new ATOM 0 HB2 CYS A 13 9.031 9.504 -4.602 1.00 0.00 H new ATOM 0 HB3 CYS A 13 7.704 10.171 -3.674 1.00 0.00 H new ATOM 172 N LYS A 14 5.934 8.480 -2.161 1.00 0.00 N ATOM 173 CA LYS A 14 5.125 8.423 -0.950 1.00 0.00 C ATOM 174 C LYS A 14 4.159 7.243 -0.994 1.00 0.00 C ATOM 175 O LYS A 14 3.943 6.644 -2.048 1.00 0.00 O ATOM 176 CB LYS A 14 4.346 9.727 -0.769 1.00 0.00 C ATOM 177 CG LYS A 14 3.890 9.971 0.660 1.00 0.00 C ATOM 178 CD LYS A 14 3.836 11.455 0.982 1.00 0.00 C ATOM 179 CE LYS A 14 2.442 12.021 0.769 1.00 0.00 C ATOM 180 NZ LYS A 14 1.566 11.804 1.954 1.00 0.00 N ATOM 0 H LYS A 14 5.508 8.999 -2.929 1.00 0.00 H new ATOM 0 HA LYS A 14 5.797 8.288 -0.102 1.00 0.00 H new ATOM 0 HB2 LYS A 14 4.971 10.561 -1.089 1.00 0.00 H new ATOM 0 HB3 LYS A 14 3.474 9.713 -1.422 1.00 0.00 H new ATOM 0 HG2 LYS A 14 2.905 9.529 0.809 1.00 0.00 H new ATOM 0 HG3 LYS A 14 4.570 9.472 1.350 1.00 0.00 H new ATOM 0 HD2 LYS A 14 4.141 11.615 2.016 1.00 0.00 H new ATOM 0 HD3 LYS A 14 4.547 11.991 0.353 1.00 0.00 H new ATOM 0 HE2 LYS A 14 2.512 13.089 0.560 1.00 0.00 H new ATOM 0 HE3 LYS A 14 1.991 11.554 -0.106 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 0.625 12.205 1.768 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 1.478 10.784 2.139 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 1.983 12.271 2.784 1.00 0.00 H new ATOM 194 N LEU A 15 3.581 6.916 0.157 1.00 0.00 N ATOM 195 CA LEU A 15 2.637 5.808 0.250 1.00 0.00 C ATOM 196 C LEU A 15 1.201 6.320 0.309 1.00 0.00 C ATOM 197 O LEU A 15 0.964 7.509 0.521 1.00 0.00 O ATOM 198 CB LEU A 15 2.938 4.955 1.484 1.00 0.00 C ATOM 199 CG LEU A 15 3.312 5.744 2.740 1.00 0.00 C ATOM 200 CD1 LEU A 15 2.794 5.041 3.986 1.00 0.00 C ATOM 201 CD2 LEU A 15 4.819 5.933 2.821 1.00 0.00 C ATOM 0 H LEU A 15 3.749 7.402 1.038 1.00 0.00 H new ATOM 0 HA LEU A 15 2.748 5.193 -0.643 1.00 0.00 H new ATOM 0 HB2 LEU A 15 2.064 4.342 1.705 1.00 0.00 H new ATOM 0 HB3 LEU A 15 3.754 4.273 1.245 1.00 0.00 H new ATOM 0 HG LEU A 15 2.845 6.727 2.681 1.00 0.00 H new ATOM 0 HD11 LEU A 15 3.069 5.617 4.870 1.00 0.00 H new ATOM 0 HD12 LEU A 15 1.709 4.957 3.932 1.00 0.00 H new ATOM 0 HD13 LEU A 15 3.232 4.045 4.051 1.00 0.00 H new ATOM 0 HD21 LEU A 15 5.067 6.496 3.721 1.00 0.00 H new ATOM 0 HD22 LEU A 15 5.306 4.959 2.857 1.00 0.00 H new ATOM 0 HD23 LEU A 15 5.165 6.480 1.944 1.00 0.00 H new ATOM 213 N LYS A 16 0.247 5.414 0.120 1.00 0.00 N ATOM 214 CA LYS A 16 -1.165 5.774 0.151 1.00 0.00 C ATOM 215 C LYS A 16 -1.606 6.129 1.570 1.00 0.00 C ATOM 216 O LYS A 16 -1.026 5.655 2.546 1.00 0.00 O ATOM 217 CB LYS A 16 -2.019 4.625 -0.388 1.00 0.00 C ATOM 218 CG LYS A 16 -1.541 4.090 -1.728 1.00 0.00 C ATOM 219 CD LYS A 16 -2.109 4.897 -2.884 1.00 0.00 C ATOM 220 CE LYS A 16 -2.040 4.124 -4.191 1.00 0.00 C ATOM 221 NZ LYS A 16 -3.165 4.471 -5.102 1.00 0.00 N ATOM 0 H LYS A 16 0.427 4.426 -0.056 1.00 0.00 H new ATOM 0 HA LYS A 16 -1.304 6.649 -0.484 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -2.021 3.813 0.339 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -3.050 4.965 -0.488 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -0.452 4.117 -1.764 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -1.838 3.046 -1.831 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -3.145 5.161 -2.670 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -1.556 5.831 -2.983 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -1.093 4.335 -4.688 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -2.059 3.054 -3.982 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -3.081 3.923 -5.982 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -4.069 4.247 -4.639 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -3.132 5.487 -5.323 1.00 0.00 H new ATOM 235 N PRO A 17 -2.646 6.971 1.701 1.00 0.00 N ATOM 236 CA PRO A 17 -3.165 7.389 3.008 1.00 0.00 C ATOM 237 C PRO A 17 -3.499 6.203 3.904 1.00 0.00 C ATOM 238 O PRO A 17 -3.913 5.146 3.426 1.00 0.00 O ATOM 239 CB PRO A 17 -4.435 8.168 2.657 1.00 0.00 C ATOM 240 CG PRO A 17 -4.217 8.643 1.263 1.00 0.00 C ATOM 241 CD PRO A 17 -3.395 7.582 0.587 1.00 0.00 C ATOM 0 HA PRO A 17 -2.434 7.972 3.568 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -5.319 7.534 2.725 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -4.588 9.003 3.340 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -5.166 8.788 0.748 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -3.699 9.602 1.254 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -4.023 6.852 0.076 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -2.727 8.007 -0.162 1.00 0.00 H new ATOM 249 N ALA A 18 -3.317 6.386 5.207 1.00 0.00 N ATOM 250 CA ALA A 18 -3.600 5.333 6.175 1.00 0.00 C ATOM 251 C ALA A 18 -5.050 4.871 6.077 1.00 0.00 C ATOM 252 O ALA A 18 -5.969 5.593 6.464 1.00 0.00 O ATOM 253 CB ALA A 18 -3.292 5.816 7.585 1.00 0.00 C ATOM 0 H ALA A 18 -2.974 7.255 5.618 1.00 0.00 H new ATOM 0 HA ALA A 18 -2.959 4.482 5.946 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -3.508 5.020 8.298 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -2.239 6.089 7.654 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -3.908 6.685 7.815 1.00 0.00 H new ATOM 259 N GLY A 19 -5.248 3.665 5.556 1.00 0.00 N ATOM 260 CA GLY A 19 -6.588 3.127 5.414 1.00 0.00 C ATOM 261 C GLY A 19 -7.017 3.015 3.964 1.00 0.00 C ATOM 262 O GLY A 19 -8.209 3.042 3.659 1.00 0.00 O ATOM 0 H GLY A 19 -4.503 3.050 5.229 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -6.632 2.143 5.880 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -7.291 3.765 5.950 1.00 0.00 H new ATOM 266 N THR A 20 -6.043 2.888 3.068 1.00 0.00 N ATOM 267 CA THR A 20 -6.326 2.772 1.642 1.00 0.00 C ATOM 268 C THR A 20 -5.755 1.475 1.078 1.00 0.00 C ATOM 269 O THR A 20 -4.603 1.127 1.336 1.00 0.00 O ATOM 270 CB THR A 20 -5.746 3.968 0.886 1.00 0.00 C ATOM 271 OG1 THR A 20 -6.156 5.185 1.485 1.00 0.00 O ATOM 272 CG2 THR A 20 -6.155 4.012 -0.570 1.00 0.00 C ATOM 0 H THR A 20 -5.051 2.863 3.304 1.00 0.00 H new ATOM 0 HA THR A 20 -7.408 2.759 1.512 1.00 0.00 H new ATOM 0 HB THR A 20 -4.664 3.846 0.938 1.00 0.00 H new ATOM 0 HG1 THR A 20 -5.549 5.408 2.222 1.00 0.00 H new ATOM 0 HG21 THR A 20 -5.709 4.885 -1.047 1.00 0.00 H new ATOM 0 HG22 THR A 20 -5.810 3.108 -1.072 1.00 0.00 H new ATOM 0 HG23 THR A 20 -7.241 4.075 -0.641 1.00 0.00 H new ATOM 280 N THR A 21 -6.570 0.763 0.306 1.00 0.00 N ATOM 281 CA THR A 21 -6.149 -0.497 -0.296 1.00 0.00 C ATOM 282 C THR A 21 -4.930 -0.294 -1.190 1.00 0.00 C ATOM 283 O THR A 21 -4.517 0.837 -1.447 1.00 0.00 O ATOM 284 CB THR A 21 -7.294 -1.105 -1.107 1.00 0.00 C ATOM 285 OG1 THR A 21 -6.822 -2.156 -1.932 1.00 0.00 O ATOM 286 CG2 THR A 21 -7.993 -0.101 -1.996 1.00 0.00 C ATOM 0 H THR A 21 -7.527 1.038 0.083 1.00 0.00 H new ATOM 0 HA THR A 21 -5.877 -1.181 0.508 1.00 0.00 H new ATOM 0 HB THR A 21 -8.008 -1.473 -0.370 1.00 0.00 H new ATOM 0 HG1 THR A 21 -7.544 -2.458 -2.522 1.00 0.00 H new ATOM 0 HG21 THR A 21 -8.795 -0.596 -2.544 1.00 0.00 H new ATOM 0 HG22 THR A 21 -8.412 0.698 -1.384 1.00 0.00 H new ATOM 0 HG23 THR A 21 -7.277 0.320 -2.702 1.00 0.00 H new ATOM 294 N CYS A 22 -4.359 -1.397 -1.662 1.00 0.00 N ATOM 295 CA CYS A 22 -3.187 -1.342 -2.528 1.00 0.00 C ATOM 296 C CYS A 22 -3.216 -2.468 -3.556 1.00 0.00 C ATOM 297 O CYS A 22 -2.985 -2.243 -4.744 1.00 0.00 O ATOM 298 CB CYS A 22 -1.907 -1.428 -1.696 1.00 0.00 C ATOM 299 SG CYS A 22 -1.941 -2.717 -0.408 1.00 0.00 S ATOM 0 H CYS A 22 -4.689 -2.341 -1.459 1.00 0.00 H new ATOM 0 HA CYS A 22 -3.203 -0.390 -3.059 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.066 -1.618 -2.362 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -1.728 -0.462 -1.224 1.00 0.00 H new ATOM 304 N TRP A 23 -3.502 -3.680 -3.092 1.00 0.00 N ATOM 305 CA TRP A 23 -3.561 -4.840 -3.973 1.00 0.00 C ATOM 306 C TRP A 23 -4.681 -4.691 -4.993 1.00 0.00 C ATOM 307 O TRP A 23 -4.433 -4.517 -6.186 1.00 0.00 O ATOM 308 CB TRP A 23 -3.762 -6.119 -3.155 1.00 0.00 C ATOM 309 CG TRP A 23 -3.071 -7.314 -3.737 1.00 0.00 C ATOM 310 CD1 TRP A 23 -1.972 -7.313 -4.547 1.00 0.00 C ATOM 311 CD2 TRP A 23 -3.435 -8.688 -3.555 1.00 0.00 C ATOM 312 NE1 TRP A 23 -1.629 -8.601 -4.879 1.00 0.00 N ATOM 313 CE2 TRP A 23 -2.512 -9.463 -4.283 1.00 0.00 C ATOM 314 CE3 TRP A 23 -4.450 -9.337 -2.847 1.00 0.00 C ATOM 315 CZ2 TRP A 23 -2.575 -10.854 -4.322 1.00 0.00 C ATOM 316 CZ3 TRP A 23 -4.512 -10.718 -2.887 1.00 0.00 C ATOM 317 CH2 TRP A 23 -3.579 -11.463 -3.619 1.00 0.00 C ATOM 0 H TRP A 23 -3.696 -3.884 -2.112 1.00 0.00 H new ATOM 0 HA TRP A 23 -2.614 -4.907 -4.509 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -3.395 -5.955 -2.142 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -4.829 -6.328 -3.078 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -1.449 -6.428 -4.878 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -0.845 -8.872 -5.472 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -5.173 -8.770 -2.279 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -1.858 -11.431 -4.887 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -5.293 -11.230 -2.345 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -3.653 -12.540 -3.629 1.00 0.00 H new ATOM 328 N LYS A 24 -5.915 -4.759 -4.513 1.00 0.00 N ATOM 329 CA LYS A 24 -7.085 -4.629 -5.376 1.00 0.00 C ATOM 330 C LYS A 24 -7.042 -5.645 -6.514 1.00 0.00 C ATOM 331 O LYS A 24 -6.769 -5.295 -7.663 1.00 0.00 O ATOM 332 CB LYS A 24 -7.171 -3.211 -5.944 1.00 0.00 C ATOM 333 CG LYS A 24 -8.462 -2.934 -6.695 1.00 0.00 C ATOM 334 CD LYS A 24 -8.881 -1.479 -6.564 1.00 0.00 C ATOM 335 CE LYS A 24 -8.432 -0.660 -7.763 1.00 0.00 C ATOM 336 NZ LYS A 24 -6.953 -0.488 -7.797 1.00 0.00 N ATOM 0 H LYS A 24 -6.134 -4.904 -3.527 1.00 0.00 H new ATOM 0 HA LYS A 24 -7.972 -4.826 -4.773 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -7.075 -2.495 -5.128 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -6.328 -3.045 -6.614 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -8.332 -3.183 -7.748 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -9.253 -3.578 -6.311 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -9.965 -1.419 -6.466 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -8.455 -1.057 -5.654 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -8.762 -1.148 -8.680 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -8.911 0.319 -7.733 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -6.701 0.211 -8.525 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -6.621 -0.156 -6.869 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -6.503 -1.398 -8.021 1.00 0.00 H new ATOM 350 N THR A 25 -7.316 -6.904 -6.189 1.00 0.00 N ATOM 351 CA THR A 25 -7.311 -7.969 -7.185 1.00 0.00 C ATOM 352 C THR A 25 -8.604 -8.776 -7.125 1.00 0.00 C ATOM 353 O THR A 25 -9.427 -8.584 -6.230 1.00 0.00 O ATOM 354 CB THR A 25 -6.106 -8.890 -6.977 1.00 0.00 C ATOM 355 OG1 THR A 25 -6.262 -10.094 -7.707 1.00 0.00 O ATOM 356 CG2 THR A 25 -5.873 -9.259 -5.528 1.00 0.00 C ATOM 0 H THR A 25 -7.544 -7.212 -5.244 1.00 0.00 H new ATOM 0 HA THR A 25 -7.238 -7.509 -8.171 1.00 0.00 H new ATOM 0 HB THR A 25 -5.246 -8.321 -7.331 1.00 0.00 H new ATOM 0 HG1 THR A 25 -5.481 -10.668 -7.562 1.00 0.00 H new ATOM 0 HG21 THR A 25 -5.004 -9.913 -5.454 1.00 0.00 H new ATOM 0 HG22 THR A 25 -5.697 -8.354 -4.946 1.00 0.00 H new ATOM 0 HG23 THR A 25 -6.750 -9.776 -5.139 1.00 0.00 H new ATOM 364 N SER A 26 -8.778 -9.676 -8.087 1.00 0.00 N ATOM 365 CA SER A 26 -9.973 -10.512 -8.151 1.00 0.00 C ATOM 366 C SER A 26 -10.162 -11.315 -6.865 1.00 0.00 C ATOM 367 O SER A 26 -11.268 -11.763 -6.563 1.00 0.00 O ATOM 368 CB SER A 26 -9.891 -11.460 -9.348 1.00 0.00 C ATOM 369 OG SER A 26 -8.614 -12.067 -9.433 1.00 0.00 O ATOM 0 H SER A 26 -8.106 -9.846 -8.835 1.00 0.00 H new ATOM 0 HA SER A 26 -10.834 -9.853 -8.269 1.00 0.00 H new ATOM 0 HB2 SER A 26 -10.657 -12.230 -9.259 1.00 0.00 H new ATOM 0 HB3 SER A 26 -10.097 -10.910 -10.266 1.00 0.00 H new ATOM 0 HG SER A 26 -8.589 -12.669 -10.206 1.00 0.00 H new ATOM 375 N VAL A 27 -9.081 -11.498 -6.113 1.00 0.00 N ATOM 376 CA VAL A 27 -9.140 -12.250 -4.866 1.00 0.00 C ATOM 377 C VAL A 27 -9.615 -11.371 -3.717 1.00 0.00 C ATOM 378 O VAL A 27 -10.569 -11.708 -3.015 1.00 0.00 O ATOM 379 CB VAL A 27 -7.769 -12.853 -4.505 1.00 0.00 C ATOM 380 CG1 VAL A 27 -7.886 -13.763 -3.292 1.00 0.00 C ATOM 381 CG2 VAL A 27 -7.185 -13.606 -5.691 1.00 0.00 C ATOM 0 H VAL A 27 -8.156 -11.136 -6.345 1.00 0.00 H new ATOM 0 HA VAL A 27 -9.853 -13.060 -5.020 1.00 0.00 H new ATOM 0 HB VAL A 27 -7.091 -12.037 -4.254 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -6.907 -14.179 -3.053 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -8.254 -13.190 -2.441 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -8.581 -14.574 -3.511 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -6.217 -14.024 -5.416 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -7.860 -14.412 -5.978 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -7.059 -12.922 -6.530 1.00 0.00 H new ATOM 391 N SER A 28 -8.942 -10.244 -3.534 1.00 0.00 N ATOM 392 CA SER A 28 -9.286 -9.306 -2.470 1.00 0.00 C ATOM 393 C SER A 28 -8.368 -8.087 -2.502 1.00 0.00 C ATOM 394 O SER A 28 -7.655 -7.861 -3.479 1.00 0.00 O ATOM 395 CB SER A 28 -9.194 -9.993 -1.105 1.00 0.00 C ATOM 396 OG SER A 28 -9.631 -9.130 -0.069 1.00 0.00 O ATOM 0 H SER A 28 -8.151 -9.954 -4.110 1.00 0.00 H new ATOM 0 HA SER A 28 -10.311 -8.972 -2.632 1.00 0.00 H new ATOM 0 HB2 SER A 28 -9.801 -10.898 -1.108 1.00 0.00 H new ATOM 0 HB3 SER A 28 -8.165 -10.300 -0.917 1.00 0.00 H new ATOM 0 HG SER A 28 -10.240 -9.615 0.526 1.00 0.00 H new ATOM 402 N SER A 29 -8.391 -7.306 -1.427 1.00 0.00 N ATOM 403 CA SER A 29 -7.560 -6.111 -1.331 1.00 0.00 C ATOM 404 C SER A 29 -6.994 -5.957 0.077 1.00 0.00 C ATOM 405 O SER A 29 -7.580 -6.436 1.048 1.00 0.00 O ATOM 406 CB SER A 29 -8.370 -4.869 -1.706 1.00 0.00 C ATOM 407 OG SER A 29 -9.748 -5.056 -1.432 1.00 0.00 O ATOM 0 H SER A 29 -8.976 -7.479 -0.610 1.00 0.00 H new ATOM 0 HA SER A 29 -6.730 -6.218 -2.029 1.00 0.00 H new ATOM 0 HB2 SER A 29 -7.999 -4.008 -1.150 1.00 0.00 H new ATOM 0 HB3 SER A 29 -8.233 -4.648 -2.765 1.00 0.00 H new ATOM 0 HG SER A 29 -10.243 -4.247 -1.679 1.00 0.00 H new ATOM 413 N HIS A 30 -5.850 -5.287 0.181 1.00 0.00 N ATOM 414 CA HIS A 30 -5.205 -5.072 1.471 1.00 0.00 C ATOM 415 C HIS A 30 -5.161 -3.587 1.817 1.00 0.00 C ATOM 416 O HIS A 30 -4.488 -2.803 1.147 1.00 0.00 O ATOM 417 CB HIS A 30 -3.788 -5.646 1.458 1.00 0.00 C ATOM 418 CG HIS A 30 -3.741 -7.116 1.177 1.00 0.00 C ATOM 419 ND1 HIS A 30 -3.502 -8.062 2.152 1.00 0.00 N ATOM 420 CD2 HIS A 30 -3.905 -7.803 0.021 1.00 0.00 C ATOM 421 CE1 HIS A 30 -3.520 -9.266 1.608 1.00 0.00 C ATOM 422 NE2 HIS A 30 -3.763 -9.137 0.317 1.00 0.00 N ATOM 0 H HIS A 30 -5.351 -4.884 -0.612 1.00 0.00 H new ATOM 0 HA HIS A 30 -5.791 -5.587 2.232 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -3.199 -5.121 0.706 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -3.318 -5.453 2.422 1.00 0.00 H new ATOM 0 HD1 HIS A 30 -3.337 -7.863 3.139 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -4.109 -7.381 -0.952 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -3.363 -10.198 2.131 1.00 0.00 H new ATOM 431 N TYR A 31 -5.882 -3.208 2.867 1.00 0.00 N ATOM 432 CA TYR A 31 -5.925 -1.817 3.302 1.00 0.00 C ATOM 433 C TYR A 31 -4.603 -1.405 3.941 1.00 0.00 C ATOM 434 O TYR A 31 -4.207 -1.943 4.974 1.00 0.00 O ATOM 435 CB TYR A 31 -7.073 -1.605 4.291 1.00 0.00 C ATOM 436 CG TYR A 31 -8.353 -1.136 3.637 1.00 0.00 C ATOM 437 CD1 TYR A 31 -8.820 -1.735 2.475 1.00 0.00 C ATOM 438 CD2 TYR A 31 -9.092 -0.093 4.181 1.00 0.00 C ATOM 439 CE1 TYR A 31 -9.989 -1.310 1.873 1.00 0.00 C ATOM 440 CE2 TYR A 31 -10.262 0.338 3.585 1.00 0.00 C ATOM 441 CZ TYR A 31 -10.706 -0.273 2.432 1.00 0.00 C ATOM 442 OH TYR A 31 -11.870 0.154 1.835 1.00 0.00 O ATOM 0 H TYR A 31 -6.444 -3.844 3.432 1.00 0.00 H new ATOM 0 HA TYR A 31 -6.092 -1.193 2.424 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -7.265 -2.539 4.818 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -6.767 -0.874 5.039 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -8.260 -2.547 2.034 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -8.747 0.389 5.084 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -10.339 -1.787 0.970 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -10.826 1.150 4.021 1.00 0.00 H new ATOM 0 HH TYR A 31 -12.253 0.891 2.355 1.00 0.00 H new ATOM 452 N CYS A 32 -3.925 -0.446 3.318 1.00 0.00 N ATOM 453 CA CYS A 32 -2.647 0.038 3.826 1.00 0.00 C ATOM 454 C CYS A 32 -2.836 0.796 5.136 1.00 0.00 C ATOM 455 O CYS A 32 -3.815 1.522 5.309 1.00 0.00 O ATOM 456 CB CYS A 32 -1.973 0.943 2.794 1.00 0.00 C ATOM 457 SG CYS A 32 -1.258 0.051 1.376 1.00 0.00 S ATOM 0 H CYS A 32 -4.239 0.010 2.462 1.00 0.00 H new ATOM 0 HA CYS A 32 -2.009 -0.825 4.014 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -2.704 1.663 2.426 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -1.185 1.513 3.286 1.00 0.00 H new ATOM 462 N THR A 33 -1.891 0.625 6.054 1.00 0.00 N ATOM 463 CA THR A 33 -1.954 1.296 7.347 1.00 0.00 C ATOM 464 C THR A 33 -1.120 2.575 7.343 1.00 0.00 C ATOM 465 O THR A 33 -0.721 3.069 8.397 1.00 0.00 O ATOM 466 CB THR A 33 -1.467 0.360 8.454 1.00 0.00 C ATOM 467 OG1 THR A 33 -1.610 0.970 9.725 1.00 0.00 O ATOM 468 CG2 THR A 33 -0.017 -0.046 8.300 1.00 0.00 C ATOM 0 H THR A 33 -1.073 0.028 5.927 1.00 0.00 H new ATOM 0 HA THR A 33 -2.993 1.565 7.536 1.00 0.00 H new ATOM 0 HB THR A 33 -2.088 -0.532 8.372 1.00 0.00 H new ATOM 0 HG1 THR A 33 -1.387 1.922 9.658 1.00 0.00 H new ATOM 0 HG21 THR A 33 0.264 -0.710 9.118 1.00 0.00 H new ATOM 0 HG22 THR A 33 0.117 -0.564 7.350 1.00 0.00 H new ATOM 0 HG23 THR A 33 0.614 0.843 8.321 1.00 0.00 H new ATOM 476 N GLY A 34 -0.859 3.107 6.150 1.00 0.00 N ATOM 477 CA GLY A 34 -0.073 4.323 6.036 1.00 0.00 C ATOM 478 C GLY A 34 1.255 4.233 6.762 1.00 0.00 C ATOM 479 O GLY A 34 1.793 5.244 7.213 1.00 0.00 O ATOM 0 H GLY A 34 -1.178 2.718 5.263 1.00 0.00 H new ATOM 0 HA2 GLY A 34 0.108 4.536 4.982 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -0.645 5.159 6.437 1.00 0.00 H new ATOM 483 N ARG A 35 1.783 3.019 6.877 1.00 0.00 N ATOM 484 CA ARG A 35 3.056 2.800 7.556 1.00 0.00 C ATOM 485 C ARG A 35 4.167 2.507 6.553 1.00 0.00 C ATOM 486 O ARG A 35 5.319 2.890 6.759 1.00 0.00 O ATOM 487 CB ARG A 35 2.935 1.646 8.552 1.00 0.00 C ATOM 488 CG ARG A 35 3.753 1.845 9.817 1.00 0.00 C ATOM 489 CD ARG A 35 4.174 0.516 10.423 1.00 0.00 C ATOM 490 NE ARG A 35 3.204 0.029 11.401 1.00 0.00 N ATOM 491 CZ ARG A 35 3.476 -0.899 12.316 1.00 0.00 C ATOM 492 NH1 ARG A 35 4.685 -1.443 12.381 1.00 0.00 N ATOM 493 NH2 ARG A 35 2.536 -1.285 13.168 1.00 0.00 N ATOM 0 H ARG A 35 1.350 2.172 6.509 1.00 0.00 H new ATOM 0 HA ARG A 35 3.311 3.712 8.096 1.00 0.00 H new ATOM 0 HB2 ARG A 35 1.887 1.520 8.823 1.00 0.00 H new ATOM 0 HB3 ARG A 35 3.252 0.723 8.066 1.00 0.00 H new ATOM 0 HG2 ARG A 35 4.638 2.439 9.589 1.00 0.00 H new ATOM 0 HG3 ARG A 35 3.169 2.409 10.544 1.00 0.00 H new ATOM 0 HD2 ARG A 35 4.292 -0.223 9.630 1.00 0.00 H new ATOM 0 HD3 ARG A 35 5.147 0.628 10.902 1.00 0.00 H new ATOM 0 HE ARG A 35 2.263 0.423 11.382 1.00 0.00 H new ATOM 0 HH11 ARG A 35 5.412 -1.150 11.728 1.00 0.00 H new ATOM 0 HH12 ARG A 35 4.887 -2.154 13.084 1.00 0.00 H new ATOM 0 HH21 ARG A 35 1.605 -0.871 13.122 1.00 0.00 H new ATOM 0 HH22 ARG A 35 2.744 -1.996 13.869 1.00 0.00 H new ATOM 507 N SER A 36 3.814 1.827 5.468 1.00 0.00 N ATOM 508 CA SER A 36 4.783 1.482 4.434 1.00 0.00 C ATOM 509 C SER A 36 4.089 0.891 3.212 1.00 0.00 C ATOM 510 O SER A 36 2.884 0.639 3.229 1.00 0.00 O ATOM 511 CB SER A 36 5.811 0.490 4.980 1.00 0.00 C ATOM 512 OG SER A 36 5.178 -0.659 5.515 1.00 0.00 O ATOM 0 H SER A 36 2.865 1.504 5.281 1.00 0.00 H new ATOM 0 HA SER A 36 5.294 2.396 4.132 1.00 0.00 H new ATOM 0 HB2 SER A 36 6.494 0.195 4.184 1.00 0.00 H new ATOM 0 HB3 SER A 36 6.411 0.971 5.753 1.00 0.00 H new ATOM 0 HG SER A 36 5.857 -1.278 5.856 1.00 0.00 H new ATOM 518 N CYS A 37 4.859 0.671 2.151 1.00 0.00 N ATOM 519 CA CYS A 37 4.321 0.109 0.918 1.00 0.00 C ATOM 520 C CYS A 37 3.983 -1.368 1.097 1.00 0.00 C ATOM 521 O CYS A 37 3.059 -1.884 0.468 1.00 0.00 O ATOM 522 CB CYS A 37 5.324 0.283 -0.225 1.00 0.00 C ATOM 523 SG CYS A 37 4.637 1.114 -1.694 1.00 0.00 S ATOM 0 H CYS A 37 5.858 0.874 2.121 1.00 0.00 H new ATOM 0 HA CYS A 37 3.404 0.644 0.671 1.00 0.00 H new ATOM 0 HB2 CYS A 37 6.177 0.856 0.138 1.00 0.00 H new ATOM 0 HB3 CYS A 37 5.700 -0.698 -0.517 1.00 0.00 H new ATOM 528 N GLU A 38 4.738 -2.042 1.958 1.00 0.00 N ATOM 529 CA GLU A 38 4.518 -3.460 2.221 1.00 0.00 C ATOM 530 C GLU A 38 3.112 -3.703 2.760 1.00 0.00 C ATOM 531 O GLU A 38 2.864 -3.564 3.957 1.00 0.00 O ATOM 532 CB GLU A 38 5.556 -3.982 3.216 1.00 0.00 C ATOM 533 CG GLU A 38 6.991 -3.798 2.751 1.00 0.00 C ATOM 534 CD GLU A 38 7.423 -4.857 1.756 1.00 0.00 C ATOM 535 OE1 GLU A 38 6.743 -5.010 0.719 1.00 0.00 O ATOM 536 OE2 GLU A 38 8.441 -5.534 2.013 1.00 0.00 O ATOM 0 H GLU A 38 5.507 -1.630 2.486 1.00 0.00 H new ATOM 0 HA GLU A 38 4.624 -3.999 1.279 1.00 0.00 H new ATOM 0 HB2 GLU A 38 5.423 -3.470 4.169 1.00 0.00 H new ATOM 0 HB3 GLU A 38 5.374 -5.042 3.396 1.00 0.00 H new ATOM 0 HG2 GLU A 38 7.098 -2.813 2.297 1.00 0.00 H new ATOM 0 HG3 GLU A 38 7.655 -3.824 3.615 1.00 0.00 H new ATOM 543 N CYS A 39 2.197 -4.066 1.868 1.00 0.00 N ATOM 544 CA CYS A 39 0.815 -4.329 2.254 1.00 0.00 C ATOM 545 C CYS A 39 0.734 -5.512 3.216 1.00 0.00 C ATOM 546 O CYS A 39 1.553 -6.429 3.155 1.00 0.00 O ATOM 547 CB CYS A 39 -0.039 -4.604 1.015 1.00 0.00 C ATOM 548 SG CYS A 39 0.004 -3.273 -0.228 1.00 0.00 S ATOM 0 H CYS A 39 2.387 -4.185 0.873 1.00 0.00 H new ATOM 0 HA CYS A 39 0.431 -3.444 2.762 1.00 0.00 H new ATOM 0 HB2 CYS A 39 0.300 -5.530 0.552 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -1.071 -4.763 1.326 1.00 0.00 H new ATOM 553 N PRO A 40 -0.260 -5.506 4.121 1.00 0.00 N ATOM 554 CA PRO A 40 -0.445 -6.584 5.097 1.00 0.00 C ATOM 555 C PRO A 40 -0.918 -7.880 4.447 1.00 0.00 C ATOM 556 O PRO A 40 -1.149 -7.931 3.239 1.00 0.00 O ATOM 557 CB PRO A 40 -1.520 -6.034 6.036 1.00 0.00 C ATOM 558 CG PRO A 40 -2.279 -5.055 5.209 1.00 0.00 C ATOM 559 CD PRO A 40 -1.281 -4.450 4.262 1.00 0.00 C ATOM 0 HA PRO A 40 0.487 -6.842 5.600 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -2.169 -6.829 6.404 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -1.076 -5.555 6.909 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -3.085 -5.547 4.664 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -2.738 -4.289 5.834 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -1.736 -4.201 3.304 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -0.855 -3.530 4.661 1.00 0.00 H new ATOM 567 N SER A 41 -1.060 -8.925 5.255 1.00 0.00 N ATOM 568 CA SER A 41 -1.505 -10.221 4.758 1.00 0.00 C ATOM 569 C SER A 41 -2.914 -10.537 5.251 1.00 0.00 C ATOM 570 O SER A 41 -3.261 -11.699 5.466 1.00 0.00 O ATOM 571 CB SER A 41 -0.539 -11.321 5.202 1.00 0.00 C ATOM 572 OG SER A 41 0.796 -10.846 5.228 1.00 0.00 O ATOM 0 H SER A 41 -0.873 -8.899 6.257 1.00 0.00 H new ATOM 0 HA SER A 41 -1.520 -10.179 3.669 1.00 0.00 H new ATOM 0 HB2 SER A 41 -0.821 -11.679 6.192 1.00 0.00 H new ATOM 0 HB3 SER A 41 -0.613 -12.171 4.523 1.00 0.00 H new ATOM 0 HG SER A 41 1.394 -11.567 5.516 1.00 0.00 H new ATOM 578 N TYR A 42 -3.721 -9.496 5.428 1.00 0.00 N ATOM 579 CA TYR A 42 -5.093 -9.663 5.895 1.00 0.00 C ATOM 580 C TYR A 42 -6.088 -9.154 4.855 1.00 0.00 C ATOM 581 O TYR A 42 -6.567 -8.023 4.944 1.00 0.00 O ATOM 582 CB TYR A 42 -5.296 -8.922 7.218 1.00 0.00 C ATOM 583 CG TYR A 42 -4.324 -9.336 8.300 1.00 0.00 C ATOM 584 CD1 TYR A 42 -4.766 -9.988 9.445 1.00 0.00 C ATOM 585 CD2 TYR A 42 -2.965 -9.075 8.177 1.00 0.00 C ATOM 586 CE1 TYR A 42 -3.882 -10.368 10.436 1.00 0.00 C ATOM 587 CE2 TYR A 42 -2.074 -9.452 9.164 1.00 0.00 C ATOM 588 CZ TYR A 42 -2.537 -10.098 10.291 1.00 0.00 C ATOM 589 OH TYR A 42 -1.653 -10.475 11.276 1.00 0.00 O ATOM 0 H TYR A 42 -3.449 -8.528 5.255 1.00 0.00 H new ATOM 0 HA TYR A 42 -5.271 -10.727 6.051 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -5.197 -7.851 7.043 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -6.313 -9.095 7.569 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -5.818 -10.201 9.562 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -2.599 -8.569 7.296 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -4.242 -10.874 11.320 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -1.020 -9.242 9.053 1.00 0.00 H new ATOM 0 HH TYR A 42 -0.745 -10.212 11.019 1.00 0.00 H new ATOM 599 N PRO A 43 -6.414 -9.987 3.852 1.00 0.00 N ATOM 600 CA PRO A 43 -7.358 -9.615 2.792 1.00 0.00 C ATOM 601 C PRO A 43 -8.679 -9.096 3.350 1.00 0.00 C ATOM 602 O PRO A 43 -9.219 -9.648 4.309 1.00 0.00 O ATOM 603 CB PRO A 43 -7.576 -10.926 2.034 1.00 0.00 C ATOM 604 CG PRO A 43 -6.341 -11.720 2.285 1.00 0.00 C ATOM 605 CD PRO A 43 -5.889 -11.353 3.672 1.00 0.00 C ATOM 0 HA PRO A 43 -6.974 -8.807 2.170 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -8.462 -11.449 2.394 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -7.722 -10.748 0.969 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -6.542 -12.789 2.210 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -5.571 -11.488 1.549 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -6.288 -12.039 4.419 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -4.803 -11.381 3.761 1.00 0.00 H new ATOM 613 N GLY A 44 -9.194 -8.032 2.743 1.00 0.00 N ATOM 614 CA GLY A 44 -10.448 -7.457 3.192 1.00 0.00 C ATOM 615 C GLY A 44 -11.619 -8.401 3.007 1.00 0.00 C ATOM 616 O GLY A 44 -11.468 -9.396 2.268 1.00 0.00 O ATOM 617 OXT GLY A 44 -12.687 -8.146 3.602 1.00 0.00 O ATOM 0 H GLY A 44 -8.765 -7.558 1.948 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -10.365 -7.189 4.245 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -10.638 -6.535 2.643 1.00 0.00 H new