USER MOD reduce.3.24.130724 H: found=0, std=0, add=299, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 299 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 28 SER OG : rot -170:sc= -1.36 USER MOD Set 1.2: A 30 HIS : no HE2:sc= -4.92 K(o=-6.3,f=-4.2!) USER MOD Single : A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.153 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0.00311 USER MOD Single : A 12 GLN : amide:sc= -0.317 K(o=-0.32,f=-2.6!) USER MOD Single : A 14 LYS NZ :NH3+ -170:sc= -0.334 (180deg=-0.505) USER MOD Single : A 16 LYS NZ :NH3+ 149:sc= 0.202 (180deg=-0.945) USER MOD Single : A 20 THR OG1 : rot -58:sc= 0.534 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot -25:sc= 0.217 USER MOD Single : A 36 SER OG : rot 180:sc= -1.18 USER MOD Single : A 41 SER OG : rot -66:sc= 1.15 USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -9.149 18.254 3.144 1.00 0.00 N ATOM 2 CA ALA A 1 -7.693 18.124 2.880 1.00 0.00 C ATOM 3 C ALA A 1 -7.379 16.805 2.182 1.00 0.00 C ATOM 4 O ALA A 1 -7.101 15.798 2.833 1.00 0.00 O ATOM 5 CB ALA A 1 -6.909 18.232 4.179 1.00 0.00 C ATOM 0 H1 ALA A 1 -9.336 19.160 3.619 1.00 0.00 H new ATOM 0 H2 ALA A 1 -9.669 18.221 2.244 1.00 0.00 H new ATOM 0 H3 ALA A 1 -9.462 17.472 3.754 1.00 0.00 H new ATOM 0 HA ALA A 1 -7.395 18.938 2.219 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -5.844 18.135 3.970 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -7.101 19.200 4.641 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -7.219 17.438 4.858 1.00 0.00 H new ATOM 13 N MET A 2 -7.424 16.820 0.853 1.00 0.00 N ATOM 14 CA MET A 2 -7.145 15.626 0.061 1.00 0.00 C ATOM 15 C MET A 2 -8.181 14.538 0.330 1.00 0.00 C ATOM 16 O MET A 2 -9.106 14.342 -0.458 1.00 0.00 O ATOM 17 CB MET A 2 -5.739 15.101 0.366 1.00 0.00 C ATOM 18 CG MET A 2 -4.678 15.609 -0.596 1.00 0.00 C ATOM 19 SD MET A 2 -3.005 15.407 0.045 1.00 0.00 S ATOM 20 CE MET A 2 -2.805 16.935 0.958 1.00 0.00 C ATOM 0 H MET A 2 -7.651 17.647 0.301 1.00 0.00 H new ATOM 0 HA MET A 2 -7.200 15.899 -0.993 1.00 0.00 H new ATOM 0 HB2 MET A 2 -5.465 15.389 1.381 1.00 0.00 H new ATOM 0 HB3 MET A 2 -5.753 14.011 0.336 1.00 0.00 H new ATOM 0 HG2 MET A 2 -4.767 15.076 -1.543 1.00 0.00 H new ATOM 0 HG3 MET A 2 -4.858 16.663 -0.805 1.00 0.00 H new ATOM 0 HE1 MET A 2 -1.816 16.959 1.415 1.00 0.00 H new ATOM 0 HE2 MET A 2 -2.912 17.781 0.279 1.00 0.00 H new ATOM 0 HE3 MET A 2 -3.565 16.996 1.737 1.00 0.00 H new ATOM 30 N ASP A 3 -8.021 13.834 1.446 1.00 0.00 N ATOM 31 CA ASP A 3 -8.943 12.767 1.815 1.00 0.00 C ATOM 32 C ASP A 3 -8.959 11.669 0.756 1.00 0.00 C ATOM 33 O ASP A 3 -8.187 11.708 -0.203 1.00 0.00 O ATOM 34 CB ASP A 3 -10.354 13.327 2.006 1.00 0.00 C ATOM 35 CG ASP A 3 -11.091 12.659 3.150 1.00 0.00 C ATOM 36 OD1 ASP A 3 -11.019 11.417 3.258 1.00 0.00 O ATOM 37 OD2 ASP A 3 -11.741 13.378 3.938 1.00 0.00 O ATOM 0 H ASP A 3 -7.261 13.984 2.110 1.00 0.00 H new ATOM 0 HA ASP A 3 -8.600 12.335 2.755 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -10.294 14.399 2.193 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -10.922 13.195 1.085 1.00 0.00 H new ATOM 42 N CYS A 4 -9.843 10.691 0.936 1.00 0.00 N ATOM 43 CA CYS A 4 -9.965 9.576 -0.003 1.00 0.00 C ATOM 44 C CYS A 4 -8.733 8.671 0.037 1.00 0.00 C ATOM 45 O CYS A 4 -8.591 7.770 -0.790 1.00 0.00 O ATOM 46 CB CYS A 4 -10.180 10.101 -1.424 1.00 0.00 C ATOM 47 SG CYS A 4 -11.887 9.919 -2.034 1.00 0.00 S ATOM 0 H CYS A 4 -10.488 10.647 1.725 1.00 0.00 H new ATOM 0 HA CYS A 4 -10.829 8.983 0.298 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -9.905 11.155 -1.456 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -9.506 9.575 -2.100 1.00 0.00 H new ATOM 52 N THR A 5 -7.848 8.909 0.999 1.00 0.00 N ATOM 53 CA THR A 5 -6.635 8.109 1.139 1.00 0.00 C ATOM 54 C THR A 5 -5.797 8.161 -0.135 1.00 0.00 C ATOM 55 O THR A 5 -6.143 7.546 -1.144 1.00 0.00 O ATOM 56 CB THR A 5 -6.992 6.659 1.470 1.00 0.00 C ATOM 57 OG1 THR A 5 -8.291 6.577 2.030 1.00 0.00 O ATOM 58 CG2 THR A 5 -6.030 6.015 2.446 1.00 0.00 C ATOM 0 H THR A 5 -7.947 9.649 1.694 1.00 0.00 H new ATOM 0 HA THR A 5 -6.046 8.527 1.956 1.00 0.00 H new ATOM 0 HB THR A 5 -6.937 6.124 0.522 1.00 0.00 H new ATOM 0 HG1 THR A 5 -8.501 5.642 2.233 1.00 0.00 H new ATOM 0 HG21 THR A 5 -6.340 4.988 2.638 1.00 0.00 H new ATOM 0 HG22 THR A 5 -5.026 6.018 2.022 1.00 0.00 H new ATOM 0 HG23 THR A 5 -6.031 6.575 3.381 1.00 0.00 H new ATOM 66 N THR A 6 -4.691 8.897 -0.081 1.00 0.00 N ATOM 67 CA THR A 6 -3.802 9.027 -1.229 1.00 0.00 C ATOM 68 C THR A 6 -2.478 8.316 -0.975 1.00 0.00 C ATOM 69 O THR A 6 -1.801 8.580 0.019 1.00 0.00 O ATOM 70 CB THR A 6 -3.550 10.504 -1.540 1.00 0.00 C ATOM 71 OG1 THR A 6 -3.424 11.253 -0.345 1.00 0.00 O ATOM 72 CG2 THR A 6 -4.648 11.137 -2.366 1.00 0.00 C ATOM 0 H THR A 6 -4.390 9.412 0.746 1.00 0.00 H new ATOM 0 HA THR A 6 -4.286 8.559 -2.087 1.00 0.00 H new ATOM 0 HB THR A 6 -2.626 10.524 -2.118 1.00 0.00 H new ATOM 0 HG1 THR A 6 -3.262 12.194 -0.564 1.00 0.00 H new ATOM 0 HG21 THR A 6 -4.407 12.184 -2.551 1.00 0.00 H new ATOM 0 HG22 THR A 6 -4.737 10.612 -3.317 1.00 0.00 H new ATOM 0 HG23 THR A 6 -5.593 11.072 -1.826 1.00 0.00 H new ATOM 80 N GLY A 7 -2.113 7.411 -1.878 1.00 0.00 N ATOM 81 CA GLY A 7 -0.871 6.676 -1.732 1.00 0.00 C ATOM 82 C GLY A 7 -0.777 5.496 -2.682 1.00 0.00 C ATOM 83 O GLY A 7 -1.512 5.430 -3.667 1.00 0.00 O ATOM 0 H GLY A 7 -2.656 7.174 -2.708 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -0.032 7.349 -1.910 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -0.782 6.320 -0.706 1.00 0.00 H new ATOM 87 N PRO A 8 0.131 4.542 -2.412 1.00 0.00 N ATOM 88 CA PRO A 8 0.315 3.362 -3.259 1.00 0.00 C ATOM 89 C PRO A 8 -0.751 2.296 -3.024 1.00 0.00 C ATOM 90 O PRO A 8 -1.251 1.687 -3.970 1.00 0.00 O ATOM 91 CB PRO A 8 1.687 2.846 -2.831 1.00 0.00 C ATOM 92 CG PRO A 8 1.805 3.244 -1.400 1.00 0.00 C ATOM 93 CD PRO A 8 1.055 4.544 -1.260 1.00 0.00 C ATOM 0 HA PRO A 8 0.237 3.603 -4.319 1.00 0.00 H new ATOM 0 HB2 PRO A 8 1.759 1.765 -2.950 1.00 0.00 H new ATOM 0 HB3 PRO A 8 2.482 3.287 -3.432 1.00 0.00 H new ATOM 0 HG2 PRO A 8 1.383 2.479 -0.748 1.00 0.00 H new ATOM 0 HG3 PRO A 8 2.850 3.365 -1.115 1.00 0.00 H new ATOM 0 HD2 PRO A 8 0.515 4.595 -0.314 1.00 0.00 H new ATOM 0 HD3 PRO A 8 1.729 5.400 -1.289 1.00 0.00 H new ATOM 101 N CYS A 9 -1.092 2.070 -1.759 1.00 0.00 N ATOM 102 CA CYS A 9 -2.096 1.071 -1.404 1.00 0.00 C ATOM 103 C CYS A 9 -3.505 1.655 -1.473 1.00 0.00 C ATOM 104 O CYS A 9 -4.265 1.589 -0.507 1.00 0.00 O ATOM 105 CB CYS A 9 -1.822 0.522 -0.003 1.00 0.00 C ATOM 106 SG CYS A 9 -0.680 -0.897 0.031 1.00 0.00 S ATOM 0 H CYS A 9 -0.689 2.564 -0.963 1.00 0.00 H new ATOM 0 HA CYS A 9 -2.031 0.257 -2.126 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -1.410 1.321 0.614 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -2.768 0.224 0.450 1.00 0.00 H new ATOM 111 N CYS A 10 -3.850 2.221 -2.625 1.00 0.00 N ATOM 112 CA CYS A 10 -5.168 2.812 -2.830 1.00 0.00 C ATOM 113 C CYS A 10 -5.284 3.397 -4.233 1.00 0.00 C ATOM 114 O CYS A 10 -4.422 4.157 -4.674 1.00 0.00 O ATOM 115 CB CYS A 10 -5.443 3.895 -1.782 1.00 0.00 C ATOM 116 SG CYS A 10 -4.199 5.225 -1.731 1.00 0.00 S ATOM 0 H CYS A 10 -3.232 2.283 -3.434 1.00 0.00 H new ATOM 0 HA CYS A 10 -5.913 2.024 -2.720 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -6.420 4.335 -1.980 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -5.497 3.427 -0.799 1.00 0.00 H new ATOM 121 N ARG A 11 -6.355 3.031 -4.933 1.00 0.00 N ATOM 122 CA ARG A 11 -6.585 3.514 -6.291 1.00 0.00 C ATOM 123 C ARG A 11 -6.572 5.036 -6.340 1.00 0.00 C ATOM 124 O ARG A 11 -6.007 5.634 -7.256 1.00 0.00 O ATOM 125 CB ARG A 11 -7.919 2.986 -6.822 1.00 0.00 C ATOM 126 CG ARG A 11 -7.942 2.797 -8.330 1.00 0.00 C ATOM 127 CD ARG A 11 -7.104 1.601 -8.753 1.00 0.00 C ATOM 128 NE ARG A 11 -5.772 1.998 -9.203 1.00 0.00 N ATOM 129 CZ ARG A 11 -4.903 1.166 -9.774 1.00 0.00 C ATOM 130 NH1 ARG A 11 -5.223 -0.108 -9.967 1.00 0.00 N ATOM 131 NH2 ARG A 11 -3.713 1.609 -10.154 1.00 0.00 N ATOM 0 H ARG A 11 -7.077 2.402 -4.582 1.00 0.00 H new ATOM 0 HA ARG A 11 -5.777 3.144 -6.922 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -8.140 2.033 -6.341 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -8.713 3.678 -6.539 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -8.970 2.659 -8.665 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -7.566 3.697 -8.817 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -7.013 0.908 -7.916 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -7.613 1.067 -9.555 1.00 0.00 H new ATOM 0 HE ARG A 11 -5.491 2.970 -9.072 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -6.138 -0.454 -9.678 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -4.554 -0.741 -10.405 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -3.463 2.587 -10.009 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -3.047 0.972 -10.591 1.00 0.00 H new ATOM 145 N GLN A 12 -7.202 5.651 -5.347 1.00 0.00 N ATOM 146 CA GLN A 12 -7.278 7.106 -5.256 1.00 0.00 C ATOM 147 C GLN A 12 -8.337 7.516 -4.241 1.00 0.00 C ATOM 148 O GLN A 12 -8.236 8.569 -3.612 1.00 0.00 O ATOM 149 CB GLN A 12 -7.603 7.722 -6.622 1.00 0.00 C ATOM 150 CG GLN A 12 -6.399 8.347 -7.308 1.00 0.00 C ATOM 151 CD GLN A 12 -6.439 8.187 -8.815 1.00 0.00 C ATOM 152 OE1 GLN A 12 -7.193 7.372 -9.345 1.00 0.00 O ATOM 153 NE2 GLN A 12 -5.623 8.968 -9.515 1.00 0.00 N ATOM 0 H GLN A 12 -7.672 5.160 -4.586 1.00 0.00 H new ATOM 0 HA GLN A 12 -6.306 7.476 -4.930 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -8.020 6.951 -7.269 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -8.374 8.482 -6.495 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -6.354 9.407 -7.060 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -5.488 7.890 -6.922 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -5.014 9.630 -9.034 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -5.606 8.905 -10.533 1.00 0.00 H new ATOM 162 N CYS A 13 -9.356 6.674 -4.089 1.00 0.00 N ATOM 163 CA CYS A 13 -10.438 6.950 -3.152 1.00 0.00 C ATOM 164 C CYS A 13 -10.858 5.693 -2.389 1.00 0.00 C ATOM 165 O CYS A 13 -11.882 5.692 -1.706 1.00 0.00 O ATOM 166 CB CYS A 13 -11.642 7.534 -3.893 1.00 0.00 C ATOM 167 SG CYS A 13 -11.654 9.355 -3.970 1.00 0.00 S ATOM 0 H CYS A 13 -9.454 5.798 -4.602 1.00 0.00 H new ATOM 0 HA CYS A 13 -10.070 7.676 -2.427 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -11.658 7.138 -4.908 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -12.556 7.195 -3.404 1.00 0.00 H new ATOM 172 N LYS A 14 -10.070 4.625 -2.502 1.00 0.00 N ATOM 173 CA LYS A 14 -10.381 3.380 -1.813 1.00 0.00 C ATOM 174 C LYS A 14 -9.137 2.513 -1.683 1.00 0.00 C ATOM 175 O LYS A 14 -8.391 2.334 -2.646 1.00 0.00 O ATOM 176 CB LYS A 14 -11.475 2.617 -2.562 1.00 0.00 C ATOM 177 CG LYS A 14 -12.883 3.035 -2.173 1.00 0.00 C ATOM 178 CD LYS A 14 -13.883 1.915 -2.411 1.00 0.00 C ATOM 179 CE LYS A 14 -14.101 1.088 -1.154 1.00 0.00 C ATOM 180 NZ LYS A 14 -12.884 0.316 -0.779 1.00 0.00 N ATOM 0 H LYS A 14 -9.217 4.599 -3.061 1.00 0.00 H new ATOM 0 HA LYS A 14 -10.741 3.624 -0.813 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -11.343 2.768 -3.633 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -11.356 1.550 -2.373 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -12.901 3.323 -1.122 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -13.175 3.913 -2.749 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -14.833 2.337 -2.740 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -13.526 1.271 -3.214 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -14.382 1.745 -0.331 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -14.933 0.401 -1.311 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -13.120 -0.359 -0.024 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -12.532 -0.202 -1.609 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -12.149 0.969 -0.441 1.00 0.00 H new ATOM 194 N LEU A 15 -8.916 1.973 -0.488 1.00 0.00 N ATOM 195 CA LEU A 15 -7.759 1.121 -0.237 1.00 0.00 C ATOM 196 C LEU A 15 -7.623 0.064 -1.330 1.00 0.00 C ATOM 197 O LEU A 15 -8.593 -0.609 -1.679 1.00 0.00 O ATOM 198 CB LEU A 15 -7.876 0.453 1.137 1.00 0.00 C ATOM 199 CG LEU A 15 -8.799 -0.767 1.195 1.00 0.00 C ATOM 200 CD1 LEU A 15 -8.048 -2.022 0.776 1.00 0.00 C ATOM 201 CD2 LEU A 15 -9.379 -0.928 2.592 1.00 0.00 C ATOM 0 H LEU A 15 -9.522 2.110 0.321 1.00 0.00 H new ATOM 0 HA LEU A 15 -6.865 1.744 -0.247 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -6.880 0.150 1.462 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -8.234 1.193 1.853 1.00 0.00 H new ATOM 0 HG LEU A 15 -9.623 -0.613 0.498 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -8.719 -2.880 0.823 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -7.681 -1.903 -0.244 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -7.205 -2.183 1.448 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -10.033 -1.800 2.616 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -8.569 -1.062 3.309 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -9.951 -0.038 2.853 1.00 0.00 H new ATOM 213 N LYS A 16 -6.420 -0.070 -1.873 1.00 0.00 N ATOM 214 CA LYS A 16 -6.170 -1.039 -2.930 1.00 0.00 C ATOM 215 C LYS A 16 -6.342 -2.464 -2.408 1.00 0.00 C ATOM 216 O LYS A 16 -6.292 -2.701 -1.202 1.00 0.00 O ATOM 217 CB LYS A 16 -4.763 -0.856 -3.501 1.00 0.00 C ATOM 218 CG LYS A 16 -4.726 -0.018 -4.769 1.00 0.00 C ATOM 219 CD LYS A 16 -3.602 -0.458 -5.694 1.00 0.00 C ATOM 220 CE LYS A 16 -3.435 0.501 -6.862 1.00 0.00 C ATOM 221 NZ LYS A 16 -3.086 1.875 -6.407 1.00 0.00 N ATOM 0 H LYS A 16 -5.605 0.479 -1.599 1.00 0.00 H new ATOM 0 HA LYS A 16 -6.897 -0.870 -3.724 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -4.132 -0.387 -2.746 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -4.334 -1.836 -3.710 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -5.680 -0.101 -5.289 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -4.595 1.032 -4.509 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -2.669 -0.516 -5.133 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -3.810 -1.459 -6.071 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -2.656 0.130 -7.528 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -4.359 0.534 -7.440 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -2.494 2.339 -7.125 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -3.957 2.426 -6.268 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -2.563 1.821 -5.509 1.00 0.00 H new ATOM 235 N PRO A 17 -6.544 -3.436 -3.313 1.00 0.00 N ATOM 236 CA PRO A 17 -6.720 -4.842 -2.934 1.00 0.00 C ATOM 237 C PRO A 17 -5.470 -5.425 -2.283 1.00 0.00 C ATOM 238 O PRO A 17 -4.353 -5.187 -2.741 1.00 0.00 O ATOM 239 CB PRO A 17 -7.008 -5.545 -4.265 1.00 0.00 C ATOM 240 CG PRO A 17 -6.450 -4.639 -5.307 1.00 0.00 C ATOM 241 CD PRO A 17 -6.614 -3.245 -4.772 1.00 0.00 C ATOM 0 HA PRO A 17 -7.512 -4.966 -2.196 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -6.537 -6.527 -4.303 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -8.078 -5.699 -4.407 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -5.400 -4.863 -5.498 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -6.979 -4.759 -6.253 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -5.827 -2.581 -5.130 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -7.564 -2.806 -5.076 1.00 0.00 H new ATOM 249 N ALA A 18 -5.666 -6.190 -1.212 1.00 0.00 N ATOM 250 CA ALA A 18 -4.554 -6.808 -0.496 1.00 0.00 C ATOM 251 C ALA A 18 -3.622 -7.545 -1.454 1.00 0.00 C ATOM 252 O ALA A 18 -4.023 -7.928 -2.553 1.00 0.00 O ATOM 253 CB ALA A 18 -5.078 -7.763 0.567 1.00 0.00 C ATOM 0 H ALA A 18 -6.585 -6.397 -0.821 1.00 0.00 H new ATOM 0 HA ALA A 18 -3.983 -6.016 -0.012 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -4.239 -8.217 1.094 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -5.697 -7.214 1.276 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -5.674 -8.543 0.093 1.00 0.00 H new ATOM 259 N GLY A 19 -2.377 -7.739 -1.031 1.00 0.00 N ATOM 260 CA GLY A 19 -1.411 -8.428 -1.866 1.00 0.00 C ATOM 261 C GLY A 19 -0.534 -7.474 -2.655 1.00 0.00 C ATOM 262 O GLY A 19 0.514 -7.867 -3.168 1.00 0.00 O ATOM 0 H GLY A 19 -2.020 -7.432 -0.126 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -0.781 -9.061 -1.240 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -1.938 -9.086 -2.557 1.00 0.00 H new ATOM 266 N THR A 20 -0.960 -6.217 -2.754 1.00 0.00 N ATOM 267 CA THR A 20 -0.202 -5.208 -3.487 1.00 0.00 C ATOM 268 C THR A 20 1.212 -5.083 -2.933 1.00 0.00 C ATOM 269 O THR A 20 1.558 -5.714 -1.935 1.00 0.00 O ATOM 270 CB THR A 20 -0.913 -3.852 -3.419 1.00 0.00 C ATOM 271 OG1 THR A 20 -2.186 -3.980 -2.811 1.00 0.00 O ATOM 272 CG2 THR A 20 -1.116 -3.216 -4.777 1.00 0.00 C ATOM 0 H THR A 20 -1.825 -5.874 -2.336 1.00 0.00 H new ATOM 0 HA THR A 20 -0.139 -5.523 -4.529 1.00 0.00 H new ATOM 0 HB THR A 20 -0.257 -3.212 -2.828 1.00 0.00 H new ATOM 0 HG1 THR A 20 -2.728 -4.620 -3.318 1.00 0.00 H new ATOM 0 HG21 THR A 20 -1.624 -2.259 -4.658 1.00 0.00 H new ATOM 0 HG22 THR A 20 -0.148 -3.056 -5.252 1.00 0.00 H new ATOM 0 HG23 THR A 20 -1.722 -3.874 -5.400 1.00 0.00 H new ATOM 280 N THR A 21 2.025 -4.266 -3.589 1.00 0.00 N ATOM 281 CA THR A 21 3.404 -4.058 -3.164 1.00 0.00 C ATOM 282 C THR A 21 3.701 -2.571 -2.988 1.00 0.00 C ATOM 283 O THR A 21 3.372 -1.756 -3.850 1.00 0.00 O ATOM 284 CB THR A 21 4.375 -4.671 -4.178 1.00 0.00 C ATOM 285 OG1 THR A 21 3.671 -5.267 -5.253 1.00 0.00 O ATOM 286 CG2 THR A 21 5.274 -5.729 -3.577 1.00 0.00 C ATOM 0 H THR A 21 1.754 -3.736 -4.417 1.00 0.00 H new ATOM 0 HA THR A 21 3.539 -4.553 -2.202 1.00 0.00 H new ATOM 0 HB THR A 21 4.993 -3.842 -4.524 1.00 0.00 H new ATOM 0 HG1 THR A 21 4.310 -5.651 -5.890 1.00 0.00 H new ATOM 0 HG21 THR A 21 5.937 -6.123 -4.347 1.00 0.00 H new ATOM 0 HG22 THR A 21 5.869 -5.289 -2.776 1.00 0.00 H new ATOM 0 HG23 THR A 21 4.665 -6.538 -3.174 1.00 0.00 H new ATOM 294 N CYS A 22 4.323 -2.226 -1.865 1.00 0.00 N ATOM 295 CA CYS A 22 4.664 -0.839 -1.575 1.00 0.00 C ATOM 296 C CYS A 22 6.102 -0.535 -1.982 1.00 0.00 C ATOM 297 O CYS A 22 6.423 0.586 -2.377 1.00 0.00 O ATOM 298 CB CYS A 22 4.470 -0.544 -0.087 1.00 0.00 C ATOM 299 SG CYS A 22 4.164 1.212 0.291 1.00 0.00 S ATOM 0 H CYS A 22 4.601 -2.889 -1.141 1.00 0.00 H new ATOM 0 HA CYS A 22 3.999 -0.199 -2.155 1.00 0.00 H new ATOM 0 HB2 CYS A 22 3.633 -1.135 0.283 1.00 0.00 H new ATOM 0 HB3 CYS A 22 5.356 -0.872 0.456 1.00 0.00 H new ATOM 304 N TRP A 23 6.964 -1.541 -1.884 1.00 0.00 N ATOM 305 CA TRP A 23 8.369 -1.382 -2.242 1.00 0.00 C ATOM 306 C TRP A 23 9.054 -2.739 -2.372 1.00 0.00 C ATOM 307 O TRP A 23 9.702 -3.210 -1.437 1.00 0.00 O ATOM 308 CB TRP A 23 9.091 -0.531 -1.196 1.00 0.00 C ATOM 309 CG TRP A 23 10.439 -0.057 -1.643 1.00 0.00 C ATOM 310 CD1 TRP A 23 10.774 0.415 -2.880 1.00 0.00 C ATOM 311 CD2 TRP A 23 11.636 -0.010 -0.858 1.00 0.00 C ATOM 312 NE1 TRP A 23 12.105 0.753 -2.912 1.00 0.00 N ATOM 313 CE2 TRP A 23 12.656 0.501 -1.683 1.00 0.00 C ATOM 314 CE3 TRP A 23 11.944 -0.350 0.462 1.00 0.00 C ATOM 315 CZ2 TRP A 23 13.961 0.680 -1.229 1.00 0.00 C ATOM 316 CZ3 TRP A 23 13.239 -0.172 0.911 1.00 0.00 C ATOM 317 CH2 TRP A 23 14.234 0.340 0.068 1.00 0.00 C ATOM 0 H TRP A 23 6.715 -2.475 -1.560 1.00 0.00 H new ATOM 0 HA TRP A 23 8.417 -0.877 -3.207 1.00 0.00 H new ATOM 0 HB2 TRP A 23 8.473 0.333 -0.952 1.00 0.00 H new ATOM 0 HB3 TRP A 23 9.203 -1.112 -0.280 1.00 0.00 H new ATOM 0 HD1 TRP A 23 10.092 0.509 -3.712 1.00 0.00 H new ATOM 0 HE1 TRP A 23 12.602 1.130 -3.719 1.00 0.00 H new ATOM 0 HE3 TRP A 23 11.184 -0.745 1.120 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 14.730 1.073 -1.878 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 13.488 -0.432 1.929 1.00 0.00 H new ATOM 0 HH2 TRP A 23 15.236 0.469 0.449 1.00 0.00 H new ATOM 328 N ARG A 24 8.907 -3.362 -3.536 1.00 0.00 N ATOM 329 CA ARG A 24 9.511 -4.665 -3.788 1.00 0.00 C ATOM 330 C ARG A 24 10.708 -4.538 -4.725 1.00 0.00 C ATOM 331 O ARG A 24 10.548 -4.354 -5.931 1.00 0.00 O ATOM 332 CB ARG A 24 8.479 -5.622 -4.387 1.00 0.00 C ATOM 333 CG ARG A 24 7.691 -5.023 -5.540 1.00 0.00 C ATOM 334 CD ARG A 24 7.264 -6.089 -6.536 1.00 0.00 C ATOM 335 NE ARG A 24 8.372 -6.518 -7.386 1.00 0.00 N ATOM 336 CZ ARG A 24 8.215 -7.159 -8.542 1.00 0.00 C ATOM 337 NH1 ARG A 24 6.998 -7.446 -8.989 1.00 0.00 N ATOM 338 NH2 ARG A 24 9.276 -7.513 -9.253 1.00 0.00 N ATOM 0 H ARG A 24 8.375 -2.985 -4.320 1.00 0.00 H new ATOM 0 HA ARG A 24 9.859 -5.066 -2.836 1.00 0.00 H new ATOM 0 HB2 ARG A 24 8.988 -6.521 -4.734 1.00 0.00 H new ATOM 0 HB3 ARG A 24 7.785 -5.930 -3.605 1.00 0.00 H new ATOM 0 HG2 ARG A 24 6.810 -4.511 -5.153 1.00 0.00 H new ATOM 0 HG3 ARG A 24 8.298 -4.273 -6.046 1.00 0.00 H new ATOM 0 HD2 ARG A 24 6.865 -6.949 -5.998 1.00 0.00 H new ATOM 0 HD3 ARG A 24 6.458 -5.701 -7.159 1.00 0.00 H new ATOM 0 HE ARG A 24 9.322 -6.314 -7.075 1.00 0.00 H new ATOM 0 HH11 ARG A 24 6.178 -7.175 -8.446 1.00 0.00 H new ATOM 0 HH12 ARG A 24 6.883 -7.937 -9.875 1.00 0.00 H new ATOM 0 HH21 ARG A 24 10.213 -7.294 -8.914 1.00 0.00 H new ATOM 0 HH22 ARG A 24 9.156 -8.004 -10.139 1.00 0.00 H new ATOM 352 N THR A 25 11.908 -4.638 -4.161 1.00 0.00 N ATOM 353 CA THR A 25 13.132 -4.535 -4.946 1.00 0.00 C ATOM 354 C THR A 25 13.951 -5.818 -4.849 1.00 0.00 C ATOM 355 O THR A 25 15.179 -5.791 -4.938 1.00 0.00 O ATOM 356 CB THR A 25 13.969 -3.346 -4.471 1.00 0.00 C ATOM 357 OG1 THR A 25 13.139 -2.241 -4.160 1.00 0.00 O ATOM 358 CG2 THR A 25 14.985 -2.883 -5.492 1.00 0.00 C ATOM 0 H THR A 25 12.058 -4.790 -3.164 1.00 0.00 H new ATOM 0 HA THR A 25 12.853 -4.381 -5.988 1.00 0.00 H new ATOM 0 HB THR A 25 14.501 -3.702 -3.589 1.00 0.00 H new ATOM 0 HG1 THR A 25 13.692 -1.491 -3.857 1.00 0.00 H new ATOM 0 HG21 THR A 25 15.544 -2.037 -5.091 1.00 0.00 H new ATOM 0 HG22 THR A 25 15.672 -3.699 -5.717 1.00 0.00 H new ATOM 0 HG23 THR A 25 14.472 -2.579 -6.404 1.00 0.00 H new ATOM 366 N SER A 26 13.264 -6.942 -4.667 1.00 0.00 N ATOM 367 CA SER A 26 13.928 -8.236 -4.559 1.00 0.00 C ATOM 368 C SER A 26 14.915 -8.247 -3.396 1.00 0.00 C ATOM 369 O SER A 26 15.933 -8.938 -3.440 1.00 0.00 O ATOM 370 CB SER A 26 14.654 -8.570 -5.863 1.00 0.00 C ATOM 371 OG SER A 26 13.776 -8.488 -6.972 1.00 0.00 O ATOM 0 H SER A 26 12.248 -6.982 -4.591 1.00 0.00 H new ATOM 0 HA SER A 26 13.166 -8.992 -4.371 1.00 0.00 H new ATOM 0 HB2 SER A 26 15.488 -7.883 -6.004 1.00 0.00 H new ATOM 0 HB3 SER A 26 15.074 -9.574 -5.802 1.00 0.00 H new ATOM 0 HG SER A 26 14.265 -8.704 -7.793 1.00 0.00 H new ATOM 377 N VAL A 27 14.607 -7.477 -2.357 1.00 0.00 N ATOM 378 CA VAL A 27 15.468 -7.399 -1.183 1.00 0.00 C ATOM 379 C VAL A 27 14.677 -7.632 0.098 1.00 0.00 C ATOM 380 O VAL A 27 15.110 -8.368 0.984 1.00 0.00 O ATOM 381 CB VAL A 27 16.176 -6.034 -1.094 1.00 0.00 C ATOM 382 CG1 VAL A 27 17.218 -6.043 0.014 1.00 0.00 C ATOM 383 CG2 VAL A 27 16.811 -5.674 -2.429 1.00 0.00 C ATOM 0 H VAL A 27 13.768 -6.899 -2.305 1.00 0.00 H new ATOM 0 HA VAL A 27 16.218 -8.183 -1.291 1.00 0.00 H new ATOM 0 HB VAL A 27 15.432 -5.275 -0.855 1.00 0.00 H new ATOM 0 HG11 VAL A 27 17.707 -5.070 0.061 1.00 0.00 H new ATOM 0 HG12 VAL A 27 16.733 -6.252 0.968 1.00 0.00 H new ATOM 0 HG13 VAL A 27 17.961 -6.813 -0.192 1.00 0.00 H new ATOM 0 HG21 VAL A 27 17.307 -4.707 -2.347 1.00 0.00 H new ATOM 0 HG22 VAL A 27 17.543 -6.435 -2.701 1.00 0.00 H new ATOM 0 HG23 VAL A 27 16.039 -5.622 -3.197 1.00 0.00 H new ATOM 393 N SER A 28 13.514 -6.999 0.187 1.00 0.00 N ATOM 394 CA SER A 28 12.656 -7.133 1.359 1.00 0.00 C ATOM 395 C SER A 28 11.346 -7.824 1.000 1.00 0.00 C ATOM 396 O SER A 28 10.811 -8.610 1.782 1.00 0.00 O ATOM 397 CB SER A 28 12.371 -5.759 1.969 1.00 0.00 C ATOM 398 OG SER A 28 11.640 -4.944 1.070 1.00 0.00 O ATOM 0 H SER A 28 13.142 -6.387 -0.539 1.00 0.00 H new ATOM 0 HA SER A 28 13.180 -7.747 2.092 1.00 0.00 H new ATOM 0 HB2 SER A 28 11.809 -5.878 2.896 1.00 0.00 H new ATOM 0 HB3 SER A 28 13.310 -5.270 2.226 1.00 0.00 H new ATOM 0 HG SER A 28 11.607 -4.027 1.413 1.00 0.00 H new ATOM 404 N SER A 29 10.833 -7.526 -0.189 1.00 0.00 N ATOM 405 CA SER A 29 9.584 -8.118 -0.654 1.00 0.00 C ATOM 406 C SER A 29 8.436 -7.777 0.290 1.00 0.00 C ATOM 407 O SER A 29 8.039 -8.593 1.122 1.00 0.00 O ATOM 408 CB SER A 29 9.728 -9.636 -0.773 1.00 0.00 C ATOM 409 OG SER A 29 10.201 -10.006 -2.057 1.00 0.00 O ATOM 0 H SER A 29 11.263 -6.878 -0.849 1.00 0.00 H new ATOM 0 HA SER A 29 9.358 -7.703 -1.636 1.00 0.00 H new ATOM 0 HB2 SER A 29 10.416 -10.000 -0.010 1.00 0.00 H new ATOM 0 HB3 SER A 29 8.765 -10.111 -0.586 1.00 0.00 H new ATOM 0 HG SER A 29 10.286 -10.981 -2.106 1.00 0.00 H new ATOM 415 N HIS A 30 7.905 -6.566 0.155 1.00 0.00 N ATOM 416 CA HIS A 30 6.802 -6.116 0.996 1.00 0.00 C ATOM 417 C HIS A 30 5.459 -6.412 0.336 1.00 0.00 C ATOM 418 O HIS A 30 5.391 -6.677 -0.864 1.00 0.00 O ATOM 419 CB HIS A 30 6.925 -4.618 1.277 1.00 0.00 C ATOM 420 CG HIS A 30 8.055 -4.272 2.197 1.00 0.00 C ATOM 421 ND1 HIS A 30 8.036 -3.176 3.034 1.00 0.00 N ATOM 422 CD2 HIS A 30 9.244 -4.885 2.410 1.00 0.00 C ATOM 423 CE1 HIS A 30 9.163 -3.129 3.721 1.00 0.00 C ATOM 424 NE2 HIS A 30 9.913 -4.155 3.361 1.00 0.00 N ATOM 0 H HIS A 30 8.221 -5.879 -0.529 1.00 0.00 H new ATOM 0 HA HIS A 30 6.852 -6.661 1.939 1.00 0.00 H new ATOM 0 HB2 HIS A 30 7.061 -4.090 0.333 1.00 0.00 H new ATOM 0 HB3 HIS A 30 5.991 -4.260 1.711 1.00 0.00 H new ATOM 0 HD1 HIS A 30 7.271 -2.506 3.111 1.00 0.00 H new ATOM 0 HD2 HIS A 30 9.599 -5.781 1.923 1.00 0.00 H new ATOM 0 HE1 HIS A 30 9.426 -2.379 4.452 1.00 0.00 H new ATOM 433 N TYR A 31 4.393 -6.365 1.129 1.00 0.00 N ATOM 434 CA TYR A 31 3.051 -6.627 0.622 1.00 0.00 C ATOM 435 C TYR A 31 2.035 -5.685 1.259 1.00 0.00 C ATOM 436 O TYR A 31 2.232 -5.209 2.378 1.00 0.00 O ATOM 437 CB TYR A 31 2.656 -8.080 0.890 1.00 0.00 C ATOM 438 CG TYR A 31 3.221 -9.058 -0.116 1.00 0.00 C ATOM 439 CD1 TYR A 31 3.168 -8.790 -1.478 1.00 0.00 C ATOM 440 CD2 TYR A 31 3.806 -10.248 0.297 1.00 0.00 C ATOM 441 CE1 TYR A 31 3.682 -9.681 -2.401 1.00 0.00 C ATOM 442 CE2 TYR A 31 4.323 -11.144 -0.620 1.00 0.00 C ATOM 443 CZ TYR A 31 4.259 -10.855 -1.967 1.00 0.00 C ATOM 444 OH TYR A 31 4.772 -11.745 -2.882 1.00 0.00 O ATOM 0 H TYR A 31 4.433 -6.148 2.125 1.00 0.00 H new ATOM 0 HA TYR A 31 3.056 -6.452 -0.454 1.00 0.00 H new ATOM 0 HB2 TYR A 31 2.995 -8.361 1.887 1.00 0.00 H new ATOM 0 HB3 TYR A 31 1.569 -8.158 0.889 1.00 0.00 H new ATOM 0 HD1 TYR A 31 2.718 -7.870 -1.821 1.00 0.00 H new ATOM 0 HD2 TYR A 31 3.858 -10.477 1.351 1.00 0.00 H new ATOM 0 HE1 TYR A 31 3.632 -9.459 -3.457 1.00 0.00 H new ATOM 0 HE2 TYR A 31 4.775 -12.065 -0.283 1.00 0.00 H new ATOM 0 HH TYR A 31 5.143 -12.520 -2.412 1.00 0.00 H new ATOM 454 N CYS A 32 0.950 -5.420 0.541 1.00 0.00 N ATOM 455 CA CYS A 32 -0.097 -4.535 1.035 1.00 0.00 C ATOM 456 C CYS A 32 -1.056 -5.285 1.951 1.00 0.00 C ATOM 457 O CYS A 32 -1.519 -6.378 1.622 1.00 0.00 O ATOM 458 CB CYS A 32 -0.866 -3.920 -0.135 1.00 0.00 C ATOM 459 SG CYS A 32 -1.901 -2.492 0.325 1.00 0.00 S ATOM 0 H CYS A 32 0.773 -5.806 -0.386 1.00 0.00 H new ATOM 0 HA CYS A 32 0.376 -3.738 1.609 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -0.155 -3.608 -0.900 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -1.500 -4.686 -0.582 1.00 0.00 H new ATOM 464 N THR A 33 -1.352 -4.689 3.099 1.00 0.00 N ATOM 465 CA THR A 33 -2.259 -5.296 4.066 1.00 0.00 C ATOM 466 C THR A 33 -3.693 -5.322 3.539 1.00 0.00 C ATOM 467 O THR A 33 -4.558 -5.986 4.110 1.00 0.00 O ATOM 468 CB THR A 33 -2.210 -4.526 5.386 1.00 0.00 C ATOM 469 OG1 THR A 33 -3.035 -5.144 6.358 1.00 0.00 O ATOM 470 CG2 THR A 33 -2.657 -3.087 5.249 1.00 0.00 C ATOM 0 H THR A 33 -0.977 -3.784 3.384 1.00 0.00 H new ATOM 0 HA THR A 33 -1.935 -6.324 4.231 1.00 0.00 H new ATOM 0 HB THR A 33 -1.164 -4.539 5.694 1.00 0.00 H new ATOM 0 HG1 THR A 33 -3.742 -5.654 5.910 1.00 0.00 H new ATOM 0 HG21 THR A 33 -2.600 -2.594 6.220 1.00 0.00 H new ATOM 0 HG22 THR A 33 -2.009 -2.571 4.541 1.00 0.00 H new ATOM 0 HG23 THR A 33 -3.685 -3.058 4.888 1.00 0.00 H new ATOM 478 N GLY A 34 -3.942 -4.595 2.452 1.00 0.00 N ATOM 479 CA GLY A 34 -5.275 -4.554 1.882 1.00 0.00 C ATOM 480 C GLY A 34 -6.305 -4.022 2.859 1.00 0.00 C ATOM 481 O GLY A 34 -7.476 -4.398 2.803 1.00 0.00 O ATOM 0 H GLY A 34 -3.246 -4.036 1.959 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -5.267 -3.928 0.990 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -5.563 -5.556 1.565 1.00 0.00 H new ATOM 485 N ARG A 35 -5.868 -3.147 3.760 1.00 0.00 N ATOM 486 CA ARG A 35 -6.759 -2.564 4.757 1.00 0.00 C ATOM 487 C ARG A 35 -6.795 -1.043 4.636 1.00 0.00 C ATOM 488 O ARG A 35 -7.846 -0.422 4.797 1.00 0.00 O ATOM 489 CB ARG A 35 -6.314 -2.964 6.165 1.00 0.00 C ATOM 490 CG ARG A 35 -7.435 -2.924 7.191 1.00 0.00 C ATOM 491 CD ARG A 35 -7.483 -1.586 7.912 1.00 0.00 C ATOM 492 NE ARG A 35 -8.679 -1.453 8.740 1.00 0.00 N ATOM 493 CZ ARG A 35 -8.841 -0.506 9.661 1.00 0.00 C ATOM 494 NH1 ARG A 35 -7.887 0.392 9.875 1.00 0.00 N ATOM 495 NH2 ARG A 35 -9.960 -0.456 10.370 1.00 0.00 N ATOM 0 H ARG A 35 -4.902 -2.826 3.820 1.00 0.00 H new ATOM 0 HA ARG A 35 -7.763 -2.948 4.577 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -5.897 -3.971 6.133 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -5.514 -2.298 6.487 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -8.389 -3.106 6.696 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -7.294 -3.725 7.917 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -6.596 -1.479 8.536 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -7.457 -0.779 7.180 1.00 0.00 H new ATOM 0 HE ARG A 35 -9.434 -2.125 8.604 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -7.024 0.359 9.332 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -8.017 1.115 10.582 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -10.697 -1.143 10.210 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -10.084 0.270 11.076 1.00 0.00 H new ATOM 509 N SER A 36 -5.641 -0.451 4.351 1.00 0.00 N ATOM 510 CA SER A 36 -5.539 0.997 4.208 1.00 0.00 C ATOM 511 C SER A 36 -4.350 1.370 3.328 1.00 0.00 C ATOM 512 O SER A 36 -3.425 0.578 3.150 1.00 0.00 O ATOM 513 CB SER A 36 -5.400 1.659 5.580 1.00 0.00 C ATOM 514 OG SER A 36 -6.222 1.018 6.541 1.00 0.00 O ATOM 0 H SER A 36 -4.763 -0.951 4.214 1.00 0.00 H new ATOM 0 HA SER A 36 -6.451 1.356 3.732 1.00 0.00 H new ATOM 0 HB2 SER A 36 -4.360 1.620 5.903 1.00 0.00 H new ATOM 0 HB3 SER A 36 -5.672 2.712 5.508 1.00 0.00 H new ATOM 0 HG SER A 36 -6.114 1.459 7.410 1.00 0.00 H new ATOM 520 N CYS A 37 -4.380 2.581 2.778 1.00 0.00 N ATOM 521 CA CYS A 37 -3.302 3.052 1.917 1.00 0.00 C ATOM 522 C CYS A 37 -2.051 3.370 2.730 1.00 0.00 C ATOM 523 O CYS A 37 -0.936 3.328 2.209 1.00 0.00 O ATOM 524 CB CYS A 37 -3.744 4.287 1.130 1.00 0.00 C ATOM 525 SG CYS A 37 -2.809 4.551 -0.413 1.00 0.00 S ATOM 0 H CYS A 37 -5.137 3.251 2.913 1.00 0.00 H new ATOM 0 HA CYS A 37 -3.062 2.254 1.215 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -4.803 4.194 0.890 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -3.637 5.167 1.764 1.00 0.00 H new ATOM 530 N GLU A 38 -2.240 3.688 4.007 1.00 0.00 N ATOM 531 CA GLU A 38 -1.122 4.011 4.886 1.00 0.00 C ATOM 532 C GLU A 38 -0.142 2.844 4.969 1.00 0.00 C ATOM 533 O GLU A 38 -0.257 1.985 5.843 1.00 0.00 O ATOM 534 CB GLU A 38 -1.631 4.364 6.285 1.00 0.00 C ATOM 535 CG GLU A 38 -1.943 5.841 6.463 1.00 0.00 C ATOM 536 CD GLU A 38 -0.699 6.708 6.426 1.00 0.00 C ATOM 537 OE1 GLU A 38 -0.218 7.102 7.509 1.00 0.00 O ATOM 538 OE2 GLU A 38 -0.206 6.991 5.314 1.00 0.00 O ATOM 0 H GLU A 38 -3.155 3.729 4.455 1.00 0.00 H new ATOM 0 HA GLU A 38 -0.601 4.872 4.469 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -2.530 3.783 6.493 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -0.883 4.068 7.020 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -2.628 6.161 5.678 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -2.456 5.988 7.413 1.00 0.00 H new ATOM 545 N CYS A 39 0.820 2.820 4.051 1.00 0.00 N ATOM 546 CA CYS A 39 1.821 1.758 4.016 1.00 0.00 C ATOM 547 C CYS A 39 2.552 1.650 5.355 1.00 0.00 C ATOM 548 O CYS A 39 3.352 2.518 5.703 1.00 0.00 O ATOM 549 CB CYS A 39 2.827 2.017 2.893 1.00 0.00 C ATOM 550 SG CYS A 39 2.416 1.189 1.322 1.00 0.00 S ATOM 0 H CYS A 39 0.928 3.524 3.321 1.00 0.00 H new ATOM 0 HA CYS A 39 1.308 0.815 3.827 1.00 0.00 H new ATOM 0 HB2 CYS A 39 2.893 3.091 2.719 1.00 0.00 H new ATOM 0 HB3 CYS A 39 3.813 1.686 3.219 1.00 0.00 H new ATOM 555 N PRO A 40 2.290 0.578 6.126 1.00 0.00 N ATOM 556 CA PRO A 40 2.932 0.370 7.428 1.00 0.00 C ATOM 557 C PRO A 40 4.412 0.028 7.295 1.00 0.00 C ATOM 558 O PRO A 40 4.935 -0.092 6.187 1.00 0.00 O ATOM 559 CB PRO A 40 2.162 -0.813 8.020 1.00 0.00 C ATOM 560 CG PRO A 40 1.639 -1.552 6.839 1.00 0.00 C ATOM 561 CD PRO A 40 1.350 -0.511 5.794 1.00 0.00 C ATOM 0 HA PRO A 40 2.901 1.268 8.045 1.00 0.00 H new ATOM 0 HB2 PRO A 40 2.811 -1.444 8.627 1.00 0.00 H new ATOM 0 HB3 PRO A 40 1.352 -0.475 8.666 1.00 0.00 H new ATOM 0 HG2 PRO A 40 2.369 -2.276 6.477 1.00 0.00 H new ATOM 0 HG3 PRO A 40 0.738 -2.109 7.095 1.00 0.00 H new ATOM 0 HD2 PRO A 40 1.519 -0.894 4.788 1.00 0.00 H new ATOM 0 HD3 PRO A 40 0.314 -0.175 5.838 1.00 0.00 H new ATOM 569 N SER A 41 5.082 -0.127 8.432 1.00 0.00 N ATOM 570 CA SER A 41 6.503 -0.456 8.444 1.00 0.00 C ATOM 571 C SER A 41 6.716 -1.941 8.718 1.00 0.00 C ATOM 572 O SER A 41 7.616 -2.323 9.465 1.00 0.00 O ATOM 573 CB SER A 41 7.232 0.380 9.497 1.00 0.00 C ATOM 574 OG SER A 41 8.585 -0.024 9.623 1.00 0.00 O ATOM 0 H SER A 41 4.664 -0.030 9.357 1.00 0.00 H new ATOM 0 HA SER A 41 6.912 -0.225 7.460 1.00 0.00 H new ATOM 0 HB2 SER A 41 7.188 1.434 9.223 1.00 0.00 H new ATOM 0 HB3 SER A 41 6.728 0.279 10.458 1.00 0.00 H new ATOM 0 HG SER A 41 8.622 -0.935 9.982 1.00 0.00 H new ATOM 580 N TYR A 42 5.880 -2.775 8.107 1.00 0.00 N ATOM 581 CA TYR A 42 5.976 -4.220 8.285 1.00 0.00 C ATOM 582 C TYR A 42 6.582 -4.882 7.050 1.00 0.00 C ATOM 583 O TYR A 42 5.862 -5.293 6.140 1.00 0.00 O ATOM 584 CB TYR A 42 4.595 -4.812 8.569 1.00 0.00 C ATOM 585 CG TYR A 42 4.053 -4.459 9.936 1.00 0.00 C ATOM 586 CD1 TYR A 42 4.766 -4.766 11.088 1.00 0.00 C ATOM 587 CD2 TYR A 42 2.828 -3.818 10.074 1.00 0.00 C ATOM 588 CE1 TYR A 42 4.274 -4.446 12.339 1.00 0.00 C ATOM 589 CE2 TYR A 42 2.329 -3.493 11.321 1.00 0.00 C ATOM 590 CZ TYR A 42 3.056 -3.809 12.450 1.00 0.00 C ATOM 591 OH TYR A 42 2.562 -3.488 13.694 1.00 0.00 O ATOM 0 H TYR A 42 5.129 -2.475 7.485 1.00 0.00 H new ATOM 0 HA TYR A 42 6.629 -4.414 9.136 1.00 0.00 H new ATOM 0 HB2 TYR A 42 3.896 -4.462 7.809 1.00 0.00 H new ATOM 0 HB3 TYR A 42 4.648 -5.897 8.478 1.00 0.00 H new ATOM 0 HD1 TYR A 42 5.721 -5.263 11.004 1.00 0.00 H new ATOM 0 HD2 TYR A 42 2.256 -3.570 9.192 1.00 0.00 H new ATOM 0 HE1 TYR A 42 4.840 -4.693 13.225 1.00 0.00 H new ATOM 0 HE2 TYR A 42 1.375 -2.994 11.411 1.00 0.00 H new ATOM 0 HH TYR A 42 1.695 -3.042 13.597 1.00 0.00 H new ATOM 601 N PRO A 43 7.921 -4.994 7.001 1.00 0.00 N ATOM 602 CA PRO A 43 8.621 -5.611 5.869 1.00 0.00 C ATOM 603 C PRO A 43 8.380 -7.114 5.789 1.00 0.00 C ATOM 604 O PRO A 43 8.783 -7.866 6.677 1.00 0.00 O ATOM 605 CB PRO A 43 10.095 -5.320 6.159 1.00 0.00 C ATOM 606 CG PRO A 43 10.164 -5.150 7.637 1.00 0.00 C ATOM 607 CD PRO A 43 8.856 -4.531 8.044 1.00 0.00 C ATOM 0 HA PRO A 43 8.276 -5.216 4.913 1.00 0.00 H new ATOM 0 HB2 PRO A 43 10.733 -6.138 5.824 1.00 0.00 H new ATOM 0 HB3 PRO A 43 10.430 -4.421 5.641 1.00 0.00 H new ATOM 0 HG2 PRO A 43 10.313 -6.109 8.134 1.00 0.00 H new ATOM 0 HG3 PRO A 43 11.002 -4.512 7.918 1.00 0.00 H new ATOM 0 HD2 PRO A 43 8.547 -4.860 9.036 1.00 0.00 H new ATOM 0 HD3 PRO A 43 8.918 -3.443 8.074 1.00 0.00 H new ATOM 615 N GLY A 44 7.720 -7.546 4.720 1.00 0.00 N ATOM 616 CA GLY A 44 7.437 -8.959 4.544 1.00 0.00 C ATOM 617 C GLY A 44 6.469 -9.490 5.583 1.00 0.00 C ATOM 618 O GLY A 44 5.587 -10.295 5.216 1.00 0.00 O ATOM 619 OXT GLY A 44 6.594 -9.103 6.763 1.00 0.00 O ATOM 0 H GLY A 44 7.376 -6.944 3.972 1.00 0.00 H new ATOM 0 HA2 GLY A 44 7.023 -9.122 3.549 1.00 0.00 H new ATOM 0 HA3 GLY A 44 8.368 -9.523 4.598 1.00 0.00 H new TER 623 GLY A 44