USER MOD reduce.3.24.130724 H: found=0, std=0, add=308, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 308 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 -89:sc= 1.05 USER MOD Set 1.2: A 30 HIS : no HE2:sc= -2.51! C(o=-1.5!,f=-13!) 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 -140:sc= 0.136 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= -0.357 X(o=-0.36,f=-0.51) USER MOD Single : A 14 LYS NZ :NH3+ -139:sc= -0.148 (180deg=-0.978) USER MOD Single : A 16 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.00335) USER MOD Single : A 20 THR OG1 : rot 66:sc= 0.218 USER MOD Single : A 21 THR OG1 : rot -70:sc= 0.128 USER MOD Single : A 24 LYS NZ :NH3+ -145:sc= -0.905 (180deg=-3.07!) USER MOD Single : A 25 THR OG1 : rot 89:sc= -1.64! USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= -0.378 USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot 180:sc= -0.267 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD Single : A 45 ASN : amide:sc= -1.2 K(o=-1.2,f=-2.6) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -17.822 -7.722 8.698 1.00 0.00 N ATOM 2 CA ALA A 1 -18.629 -6.483 8.842 1.00 0.00 C ATOM 3 C ALA A 1 -18.437 -5.562 7.642 1.00 0.00 C ATOM 4 O ALA A 1 -19.407 -5.105 7.036 1.00 0.00 O ATOM 5 CB ALA A 1 -18.257 -5.758 10.127 1.00 0.00 C ATOM 0 H1 ALA A 1 -17.971 -8.331 9.528 1.00 0.00 H new ATOM 0 H2 ALA A 1 -18.115 -8.229 7.839 1.00 0.00 H new ATOM 0 H3 ALA A 1 -16.815 -7.474 8.627 1.00 0.00 H new ATOM 0 HA ALA A 1 -19.680 -6.767 8.887 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -18.856 -4.852 10.220 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -18.448 -6.409 10.980 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -17.200 -5.493 10.102 1.00 0.00 H new ATOM 13 N MET A 2 -17.181 -5.294 7.302 1.00 0.00 N ATOM 14 CA MET A 2 -16.862 -4.428 6.174 1.00 0.00 C ATOM 15 C MET A 2 -16.377 -5.245 4.981 1.00 0.00 C ATOM 16 O MET A 2 -16.239 -6.465 5.066 1.00 0.00 O ATOM 17 CB MET A 2 -15.796 -3.406 6.574 1.00 0.00 C ATOM 18 CG MET A 2 -16.277 -2.397 7.605 1.00 0.00 C ATOM 19 SD MET A 2 -15.010 -1.190 8.038 1.00 0.00 S ATOM 20 CE MET A 2 -14.007 -2.145 9.173 1.00 0.00 C ATOM 0 H MET A 2 -16.367 -5.665 7.792 1.00 0.00 H new ATOM 0 HA MET A 2 -17.771 -3.900 5.885 1.00 0.00 H new ATOM 0 HB2 MET A 2 -14.929 -3.934 6.971 1.00 0.00 H new ATOM 0 HB3 MET A 2 -15.464 -2.873 5.683 1.00 0.00 H new ATOM 0 HG2 MET A 2 -17.152 -1.876 7.217 1.00 0.00 H new ATOM 0 HG3 MET A 2 -16.593 -2.925 8.505 1.00 0.00 H new ATOM 0 HE1 MET A 2 -13.178 -1.533 9.530 1.00 0.00 H new ATOM 0 HE2 MET A 2 -14.616 -2.460 10.020 1.00 0.00 H new ATOM 0 HE3 MET A 2 -13.615 -3.024 8.661 1.00 0.00 H new ATOM 30 N ASP A 3 -16.118 -4.563 3.869 1.00 0.00 N ATOM 31 CA ASP A 3 -15.648 -5.226 2.658 1.00 0.00 C ATOM 32 C ASP A 3 -14.152 -5.508 2.739 1.00 0.00 C ATOM 33 O ASP A 3 -13.498 -5.170 3.726 1.00 0.00 O ATOM 34 CB ASP A 3 -15.952 -4.366 1.430 1.00 0.00 C ATOM 35 CG ASP A 3 -17.357 -4.584 0.904 1.00 0.00 C ATOM 36 OD1 ASP A 3 -18.262 -4.853 1.722 1.00 0.00 O ATOM 37 OD2 ASP A 3 -17.552 -4.486 -0.326 1.00 0.00 O ATOM 0 H ASP A 3 -16.226 -3.552 3.782 1.00 0.00 H new ATOM 0 HA ASP A 3 -16.174 -6.176 2.566 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -15.822 -3.314 1.685 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -15.233 -4.594 0.643 1.00 0.00 H new ATOM 42 N CYS A 4 -13.615 -6.129 1.693 1.00 0.00 N ATOM 43 CA CYS A 4 -12.195 -6.457 1.646 1.00 0.00 C ATOM 44 C CYS A 4 -11.389 -5.310 1.050 1.00 0.00 C ATOM 45 O CYS A 4 -11.816 -4.669 0.089 1.00 0.00 O ATOM 46 CB CYS A 4 -11.967 -7.726 0.825 1.00 0.00 C ATOM 47 SG CYS A 4 -12.391 -9.265 1.704 1.00 0.00 S ATOM 0 H CYS A 4 -14.142 -6.415 0.868 1.00 0.00 H new ATOM 0 HA CYS A 4 -11.858 -6.626 2.669 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -12.559 -7.667 -0.088 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -10.920 -7.768 0.524 1.00 0.00 H new ATOM 52 N THR A 5 -10.217 -5.062 1.623 1.00 0.00 N ATOM 53 CA THR A 5 -9.342 -3.999 1.148 1.00 0.00 C ATOM 54 C THR A 5 -8.961 -4.231 -0.313 1.00 0.00 C ATOM 55 O THR A 5 -8.461 -5.297 -0.670 1.00 0.00 O ATOM 56 CB THR A 5 -8.082 -3.928 2.015 1.00 0.00 C ATOM 57 OG1 THR A 5 -8.167 -4.833 3.102 1.00 0.00 O ATOM 58 CG2 THR A 5 -7.827 -2.550 2.588 1.00 0.00 C ATOM 0 H THR A 5 -9.851 -5.584 2.419 1.00 0.00 H new ATOM 0 HA THR A 5 -9.877 -3.052 1.221 1.00 0.00 H new ATOM 0 HB THR A 5 -7.260 -4.187 1.348 1.00 0.00 H new ATOM 0 HG1 THR A 5 -7.798 -4.413 3.907 1.00 0.00 H new ATOM 0 HG21 THR A 5 -6.920 -2.569 3.192 1.00 0.00 H new ATOM 0 HG22 THR A 5 -7.707 -1.834 1.775 1.00 0.00 H new ATOM 0 HG23 THR A 5 -8.671 -2.253 3.211 1.00 0.00 H new ATOM 66 N THR A 6 -9.202 -3.229 -1.152 1.00 0.00 N ATOM 67 CA THR A 6 -8.882 -3.332 -2.572 1.00 0.00 C ATOM 68 C THR A 6 -8.179 -2.072 -3.069 1.00 0.00 C ATOM 69 O THR A 6 -8.597 -0.954 -2.766 1.00 0.00 O ATOM 70 CB THR A 6 -10.155 -3.575 -3.385 1.00 0.00 C ATOM 71 OG1 THR A 6 -11.173 -2.666 -3.005 1.00 0.00 O ATOM 72 CG2 THR A 6 -10.706 -4.975 -3.228 1.00 0.00 C ATOM 0 H THR A 6 -9.616 -2.339 -0.875 1.00 0.00 H new ATOM 0 HA THR A 6 -8.206 -4.176 -2.705 1.00 0.00 H new ATOM 0 HB THR A 6 -9.866 -3.431 -4.426 1.00 0.00 H new ATOM 0 HG1 THR A 6 -11.978 -2.836 -3.537 1.00 0.00 H new ATOM 0 HG21 THR A 6 -11.608 -5.081 -3.830 1.00 0.00 H new ATOM 0 HG22 THR A 6 -9.961 -5.698 -3.560 1.00 0.00 H new ATOM 0 HG23 THR A 6 -10.946 -5.156 -2.180 1.00 0.00 H new ATOM 80 N GLY A 7 -7.110 -2.263 -3.837 1.00 0.00 N ATOM 81 CA GLY A 7 -6.365 -1.136 -4.368 1.00 0.00 C ATOM 82 C GLY A 7 -4.879 -1.427 -4.492 1.00 0.00 C ATOM 83 O GLY A 7 -4.484 -2.582 -4.646 1.00 0.00 O ATOM 0 H GLY A 7 -6.747 -3.179 -4.101 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -6.763 -0.871 -5.347 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -6.510 -0.271 -3.720 1.00 0.00 H new ATOM 87 N PRO A 8 -4.025 -0.390 -4.436 1.00 0.00 N ATOM 88 CA PRO A 8 -2.574 -0.555 -4.553 1.00 0.00 C ATOM 89 C PRO A 8 -1.936 -1.115 -3.281 1.00 0.00 C ATOM 90 O PRO A 8 -1.021 -1.936 -3.349 1.00 0.00 O ATOM 91 CB PRO A 8 -2.081 0.867 -4.823 1.00 0.00 C ATOM 92 CG PRO A 8 -3.089 1.745 -4.166 1.00 0.00 C ATOM 93 CD PRO A 8 -4.409 1.025 -4.264 1.00 0.00 C ATOM 0 HA PRO A 8 -2.309 -1.271 -5.331 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -1.086 1.027 -4.408 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -2.017 1.068 -5.892 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -2.824 1.929 -3.125 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -3.139 2.716 -4.659 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -5.012 1.170 -3.367 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -5.000 1.385 -5.107 1.00 0.00 H new ATOM 101 N CYS A 9 -2.417 -0.669 -2.123 1.00 0.00 N ATOM 102 CA CYS A 9 -1.879 -1.134 -0.845 1.00 0.00 C ATOM 103 C CYS A 9 -2.871 -2.045 -0.123 1.00 0.00 C ATOM 104 O CYS A 9 -3.174 -1.844 1.053 1.00 0.00 O ATOM 105 CB CYS A 9 -1.516 0.054 0.050 1.00 0.00 C ATOM 106 SG CYS A 9 -0.733 -0.417 1.627 1.00 0.00 S ATOM 0 H CYS A 9 -3.174 0.010 -2.042 1.00 0.00 H new ATOM 0 HA CYS A 9 -0.978 -1.709 -1.057 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -0.842 0.714 -0.496 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -2.420 0.626 0.261 1.00 0.00 H new ATOM 111 N CYS A 10 -3.369 -3.051 -0.832 1.00 0.00 N ATOM 112 CA CYS A 10 -4.320 -3.993 -0.252 1.00 0.00 C ATOM 113 C CYS A 10 -3.881 -5.433 -0.497 1.00 0.00 C ATOM 114 O CYS A 10 -3.646 -5.836 -1.636 1.00 0.00 O ATOM 115 CB CYS A 10 -5.714 -3.768 -0.835 1.00 0.00 C ATOM 116 SG CYS A 10 -6.515 -2.239 -0.262 1.00 0.00 S ATOM 0 H CYS A 10 -3.131 -3.236 -1.807 1.00 0.00 H new ATOM 0 HA CYS A 10 -4.351 -3.820 0.824 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -5.643 -3.744 -1.922 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -6.347 -4.617 -0.576 1.00 0.00 H new ATOM 121 N ARG A 11 -3.775 -6.203 0.581 1.00 0.00 N ATOM 122 CA ARG A 11 -3.367 -7.599 0.485 1.00 0.00 C ATOM 123 C ARG A 11 -4.582 -8.509 0.326 1.00 0.00 C ATOM 124 O ARG A 11 -4.910 -9.287 1.221 1.00 0.00 O ATOM 125 CB ARG A 11 -2.567 -8.005 1.724 1.00 0.00 C ATOM 126 CG ARG A 11 -1.746 -9.270 1.532 1.00 0.00 C ATOM 127 CD ARG A 11 -0.482 -9.247 2.375 1.00 0.00 C ATOM 128 NE ARG A 11 0.647 -9.868 1.686 1.00 0.00 N ATOM 129 CZ ARG A 11 1.919 -9.693 2.039 1.00 0.00 C ATOM 130 NH1 ARG A 11 2.227 -8.917 3.071 1.00 0.00 N ATOM 131 NH2 ARG A 11 2.884 -10.295 1.358 1.00 0.00 N ATOM 0 H ARG A 11 -3.966 -5.884 1.531 1.00 0.00 H new ATOM 0 HA ARG A 11 -2.735 -7.709 -0.396 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -1.900 -7.188 1.999 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -3.254 -8.151 2.558 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -2.347 -10.139 1.799 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -1.481 -9.377 0.480 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -0.232 -8.216 2.625 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -0.664 -9.768 3.315 1.00 0.00 H new ATOM 0 HE ARG A 11 0.449 -10.471 0.888 1.00 0.00 H new ATOM 0 HH11 ARG A 11 1.488 -8.452 3.598 1.00 0.00 H new ATOM 0 HH12 ARG A 11 3.203 -8.786 3.337 1.00 0.00 H new ATOM 0 HH21 ARG A 11 2.652 -10.892 0.564 1.00 0.00 H new ATOM 0 HH22 ARG A 11 3.859 -10.161 1.628 1.00 0.00 H new ATOM 145 N GLN A 12 -5.245 -8.404 -0.822 1.00 0.00 N ATOM 146 CA GLN A 12 -6.426 -9.215 -1.106 1.00 0.00 C ATOM 147 C GLN A 12 -7.607 -8.783 -0.245 1.00 0.00 C ATOM 148 O GLN A 12 -8.613 -8.289 -0.754 1.00 0.00 O ATOM 149 CB GLN A 12 -6.127 -10.699 -0.875 1.00 0.00 C ATOM 150 CG GLN A 12 -6.860 -11.623 -1.833 1.00 0.00 C ATOM 151 CD GLN A 12 -8.364 -11.440 -1.785 1.00 0.00 C ATOM 152 OE1 GLN A 12 -8.996 -11.669 -0.753 1.00 0.00 O ATOM 153 NE2 GLN A 12 -8.946 -11.025 -2.904 1.00 0.00 N ATOM 0 H GLN A 12 -4.984 -7.764 -1.572 1.00 0.00 H new ATOM 0 HA GLN A 12 -6.689 -9.065 -2.153 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -5.054 -10.865 -0.973 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -6.398 -10.961 0.148 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -6.508 -11.441 -2.848 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -6.616 -12.658 -1.592 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -8.383 -10.847 -3.736 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -9.956 -10.884 -2.932 1.00 0.00 H new ATOM 162 N CYS A 13 -7.476 -8.976 1.059 1.00 0.00 N ATOM 163 CA CYS A 13 -8.530 -8.611 1.998 1.00 0.00 C ATOM 164 C CYS A 13 -7.943 -8.134 3.324 1.00 0.00 C ATOM 165 O CYS A 13 -8.579 -8.254 4.371 1.00 0.00 O ATOM 166 CB CYS A 13 -9.456 -9.805 2.239 1.00 0.00 C ATOM 167 SG CYS A 13 -10.978 -9.396 3.154 1.00 0.00 S ATOM 0 H CYS A 13 -6.648 -9.384 1.493 1.00 0.00 H new ATOM 0 HA CYS A 13 -9.103 -7.792 1.562 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -9.729 -10.239 1.277 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -8.909 -10.570 2.790 1.00 0.00 H new ATOM 172 N LYS A 14 -6.730 -7.591 3.275 1.00 0.00 N ATOM 173 CA LYS A 14 -6.069 -7.098 4.476 1.00 0.00 C ATOM 174 C LYS A 14 -5.134 -5.942 4.144 1.00 0.00 C ATOM 175 O LYS A 14 -4.215 -6.087 3.338 1.00 0.00 O ATOM 176 CB LYS A 14 -5.286 -8.226 5.152 1.00 0.00 C ATOM 177 CG LYS A 14 -5.289 -8.143 6.670 1.00 0.00 C ATOM 178 CD LYS A 14 -4.635 -9.364 7.295 1.00 0.00 C ATOM 179 CE LYS A 14 -5.468 -10.616 7.076 1.00 0.00 C ATOM 180 NZ LYS A 14 -4.974 -11.418 5.923 1.00 0.00 N ATOM 0 H LYS A 14 -6.187 -7.482 2.418 1.00 0.00 H new ATOM 0 HA LYS A 14 -6.836 -6.737 5.162 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -5.709 -9.184 4.848 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -4.256 -8.205 4.797 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -4.761 -7.244 6.987 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -6.314 -8.054 7.029 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -3.643 -9.506 6.866 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -4.499 -9.198 8.364 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -5.448 -11.227 7.978 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -6.507 -10.335 6.904 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -5.783 -11.774 5.376 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -4.380 -10.820 5.314 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -4.413 -12.221 6.273 1.00 0.00 H new ATOM 194 N LEU A 15 -5.373 -4.794 4.772 1.00 0.00 N ATOM 195 CA LEU A 15 -4.550 -3.610 4.546 1.00 0.00 C ATOM 196 C LEU A 15 -3.066 -3.957 4.618 1.00 0.00 C ATOM 197 O LEU A 15 -2.573 -4.402 5.654 1.00 0.00 O ATOM 198 CB LEU A 15 -4.885 -2.529 5.578 1.00 0.00 C ATOM 199 CG LEU A 15 -5.048 -1.119 5.010 1.00 0.00 C ATOM 200 CD1 LEU A 15 -6.128 -0.359 5.767 1.00 0.00 C ATOM 201 CD2 LEU A 15 -3.725 -0.369 5.062 1.00 0.00 C ATOM 0 H LEU A 15 -6.130 -4.659 5.442 1.00 0.00 H new ATOM 0 HA LEU A 15 -4.767 -3.231 3.547 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -5.808 -2.808 6.087 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -4.098 -2.512 6.332 1.00 0.00 H new ATOM 0 HG LEU A 15 -5.356 -1.200 3.967 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -6.230 0.642 5.348 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -7.077 -0.888 5.676 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -5.852 -0.286 6.819 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -3.858 0.633 4.654 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -3.388 -0.298 6.096 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -2.980 -0.904 4.473 1.00 0.00 H new ATOM 213 N LYS A 16 -2.360 -3.757 3.509 1.00 0.00 N ATOM 214 CA LYS A 16 -0.933 -4.056 3.448 1.00 0.00 C ATOM 215 C LYS A 16 -0.197 -3.460 4.650 1.00 0.00 C ATOM 216 O LYS A 16 -0.552 -2.386 5.134 1.00 0.00 O ATOM 217 CB LYS A 16 -0.333 -3.521 2.145 1.00 0.00 C ATOM 218 CG LYS A 16 0.388 -4.580 1.328 1.00 0.00 C ATOM 219 CD LYS A 16 0.425 -4.215 -0.147 1.00 0.00 C ATOM 220 CE LYS A 16 0.693 -5.434 -1.016 1.00 0.00 C ATOM 221 NZ LYS A 16 2.044 -6.008 -0.766 1.00 0.00 N ATOM 0 H LYS A 16 -2.752 -3.390 2.642 1.00 0.00 H new ATOM 0 HA LYS A 16 -0.812 -5.139 3.475 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -1.129 -3.086 1.540 1.00 0.00 H new ATOM 0 HB3 LYS A 16 0.365 -2.717 2.379 1.00 0.00 H new ATOM 0 HG2 LYS A 16 1.406 -4.698 1.700 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -0.111 -5.541 1.454 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -0.524 -3.763 -0.435 1.00 0.00 H new ATOM 0 HD3 LYS A 16 1.199 -3.467 -0.319 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -0.065 -6.192 -0.821 1.00 0.00 H new ATOM 0 HE3 LYS A 16 0.605 -5.157 -2.067 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 2.201 -6.816 -1.402 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 2.768 -5.282 -0.943 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 2.108 -6.327 0.222 1.00 0.00 H new ATOM 235 N PRO A 17 0.840 -4.154 5.150 1.00 0.00 N ATOM 236 CA PRO A 17 1.621 -3.688 6.301 1.00 0.00 C ATOM 237 C PRO A 17 2.390 -2.406 6.005 1.00 0.00 C ATOM 238 O PRO A 17 2.827 -2.178 4.878 1.00 0.00 O ATOM 239 CB PRO A 17 2.595 -4.840 6.570 1.00 0.00 C ATOM 240 CG PRO A 17 2.681 -5.580 5.279 1.00 0.00 C ATOM 241 CD PRO A 17 1.331 -5.446 4.636 1.00 0.00 C ATOM 0 HA PRO A 17 0.980 -3.447 7.149 1.00 0.00 H new ATOM 0 HB2 PRO A 17 3.572 -4.467 6.877 1.00 0.00 H new ATOM 0 HB3 PRO A 17 2.233 -5.484 7.371 1.00 0.00 H new ATOM 0 HG2 PRO A 17 3.460 -5.163 4.641 1.00 0.00 H new ATOM 0 HG3 PRO A 17 2.932 -6.628 5.445 1.00 0.00 H new ATOM 0 HD2 PRO A 17 1.401 -5.446 3.548 1.00 0.00 H new ATOM 0 HD3 PRO A 17 0.670 -6.267 4.913 1.00 0.00 H new ATOM 249 N ALA A 18 2.554 -1.575 7.028 1.00 0.00 N ATOM 250 CA ALA A 18 3.275 -0.318 6.883 1.00 0.00 C ATOM 251 C ALA A 18 4.739 -0.570 6.538 1.00 0.00 C ATOM 252 O ALA A 18 5.231 -1.691 6.670 1.00 0.00 O ATOM 253 CB ALA A 18 3.164 0.506 8.157 1.00 0.00 C ATOM 0 H ALA A 18 2.197 -1.750 7.967 1.00 0.00 H new ATOM 0 HA ALA A 18 2.824 0.243 6.064 1.00 0.00 H new ATOM 0 HB1 ALA A 18 3.708 1.442 8.033 1.00 0.00 H new ATOM 0 HB2 ALA A 18 2.115 0.720 8.362 1.00 0.00 H new ATOM 0 HB3 ALA A 18 3.589 -0.053 8.990 1.00 0.00 H new ATOM 259 N GLY A 19 5.430 0.474 6.094 1.00 0.00 N ATOM 260 CA GLY A 19 6.830 0.336 5.736 1.00 0.00 C ATOM 261 C GLY A 19 7.055 -0.740 4.691 1.00 0.00 C ATOM 262 O GLY A 19 8.130 -1.336 4.623 1.00 0.00 O ATOM 0 H GLY A 19 5.047 1.412 5.976 1.00 0.00 H new ATOM 0 HA2 GLY A 19 7.202 1.289 5.359 1.00 0.00 H new ATOM 0 HA3 GLY A 19 7.409 0.099 6.629 1.00 0.00 H new ATOM 266 N THR A 20 6.034 -0.989 3.876 1.00 0.00 N ATOM 267 CA THR A 20 6.115 -1.997 2.829 1.00 0.00 C ATOM 268 C THR A 20 5.650 -1.420 1.497 1.00 0.00 C ATOM 269 O THR A 20 4.561 -0.854 1.403 1.00 0.00 O ATOM 270 CB THR A 20 5.264 -3.215 3.199 1.00 0.00 C ATOM 271 OG1 THR A 20 5.714 -3.789 4.413 1.00 0.00 O ATOM 272 CG2 THR A 20 5.275 -4.303 2.146 1.00 0.00 C ATOM 0 H THR A 20 5.138 -0.503 3.923 1.00 0.00 H new ATOM 0 HA THR A 20 7.155 -2.310 2.730 1.00 0.00 H new ATOM 0 HB THR A 20 4.246 -2.836 3.291 1.00 0.00 H new ATOM 0 HG1 THR A 20 5.563 -3.159 5.148 1.00 0.00 H new ATOM 0 HG21 THR A 20 4.652 -5.134 2.475 1.00 0.00 H new ATOM 0 HG22 THR A 20 4.885 -3.906 1.209 1.00 0.00 H new ATOM 0 HG23 THR A 20 6.296 -4.653 1.995 1.00 0.00 H new ATOM 280 N THR A 21 6.480 -1.564 0.471 1.00 0.00 N ATOM 281 CA THR A 21 6.150 -1.051 -0.854 1.00 0.00 C ATOM 282 C THR A 21 4.785 -1.556 -1.311 1.00 0.00 C ATOM 283 O THR A 21 4.617 -2.737 -1.612 1.00 0.00 O ATOM 284 CB THR A 21 7.225 -1.450 -1.867 1.00 0.00 C ATOM 285 OG1 THR A 21 8.321 -2.074 -1.221 1.00 0.00 O ATOM 286 CG2 THR A 21 7.762 -0.274 -2.649 1.00 0.00 C ATOM 0 H THR A 21 7.385 -2.031 0.530 1.00 0.00 H new ATOM 0 HA THR A 21 6.111 0.037 -0.793 1.00 0.00 H new ATOM 0 HB THR A 21 6.735 -2.138 -2.557 1.00 0.00 H new ATOM 0 HG1 THR A 21 8.807 -1.411 -0.688 1.00 0.00 H new ATOM 0 HG21 THR A 21 8.521 -0.620 -3.351 1.00 0.00 H new ATOM 0 HG22 THR A 21 6.948 0.200 -3.198 1.00 0.00 H new ATOM 0 HG23 THR A 21 8.205 0.448 -1.963 1.00 0.00 H new ATOM 294 N CYS A 22 3.814 -0.651 -1.355 1.00 0.00 N ATOM 295 CA CYS A 22 2.462 -1.003 -1.770 1.00 0.00 C ATOM 296 C CYS A 22 2.299 -0.877 -3.278 1.00 0.00 C ATOM 297 O CYS A 22 1.678 -1.726 -3.918 1.00 0.00 O ATOM 298 CB CYS A 22 1.440 -0.110 -1.066 1.00 0.00 C ATOM 299 SG CYS A 22 1.717 1.677 -1.309 1.00 0.00 S ATOM 0 H CYS A 22 3.938 0.331 -1.109 1.00 0.00 H new ATOM 0 HA CYS A 22 2.288 -2.042 -1.489 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.443 -0.364 -1.426 1.00 0.00 H new ATOM 0 HB3 CYS A 22 1.459 -0.327 0.002 1.00 0.00 H new ATOM 304 N TRP A 23 2.850 0.192 -3.841 1.00 0.00 N ATOM 305 CA TRP A 23 2.752 0.428 -5.274 1.00 0.00 C ATOM 306 C TRP A 23 3.912 -0.213 -6.024 1.00 0.00 C ATOM 307 O TRP A 23 3.710 -1.071 -6.882 1.00 0.00 O ATOM 308 CB TRP A 23 2.709 1.930 -5.564 1.00 0.00 C ATOM 309 CG TRP A 23 1.782 2.290 -6.685 1.00 0.00 C ATOM 310 CD1 TRP A 23 1.062 1.428 -7.459 1.00 0.00 C ATOM 311 CD2 TRP A 23 1.477 3.606 -7.160 1.00 0.00 C ATOM 312 NE1 TRP A 23 0.327 2.126 -8.384 1.00 0.00 N ATOM 313 CE2 TRP A 23 0.563 3.463 -8.220 1.00 0.00 C ATOM 314 CE3 TRP A 23 1.885 4.890 -6.791 1.00 0.00 C ATOM 315 CZ2 TRP A 23 0.053 4.554 -8.915 1.00 0.00 C ATOM 316 CZ3 TRP A 23 1.378 5.973 -7.483 1.00 0.00 C ATOM 317 CH2 TRP A 23 0.469 5.799 -8.534 1.00 0.00 C ATOM 0 H TRP A 23 3.367 0.906 -3.328 1.00 0.00 H new ATOM 0 HA TRP A 23 1.827 -0.032 -5.623 1.00 0.00 H new ATOM 0 HB2 TRP A 23 2.400 2.459 -4.662 1.00 0.00 H new ATOM 0 HB3 TRP A 23 3.714 2.275 -5.807 1.00 0.00 H new ATOM 0 HD1 TRP A 23 1.069 0.353 -7.358 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -0.294 1.715 -9.081 1.00 0.00 H new ATOM 0 HE3 TRP A 23 2.584 5.033 -5.980 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -0.647 4.422 -9.727 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 1.688 6.971 -7.209 1.00 0.00 H new ATOM 0 HH2 TRP A 23 0.089 6.666 -9.054 1.00 0.00 H new ATOM 328 N LYS A 24 5.123 0.217 -5.696 1.00 0.00 N ATOM 329 CA LYS A 24 6.331 -0.301 -6.335 1.00 0.00 C ATOM 330 C LYS A 24 6.168 -0.377 -7.852 1.00 0.00 C ATOM 331 O LYS A 24 6.757 -1.236 -8.508 1.00 0.00 O ATOM 332 CB LYS A 24 6.689 -1.679 -5.766 1.00 0.00 C ATOM 333 CG LYS A 24 5.738 -2.793 -6.181 1.00 0.00 C ATOM 334 CD LYS A 24 4.624 -2.986 -5.163 1.00 0.00 C ATOM 335 CE LYS A 24 4.825 -4.255 -4.350 1.00 0.00 C ATOM 336 NZ LYS A 24 6.097 -4.225 -3.577 1.00 0.00 N ATOM 0 H LYS A 24 5.298 0.928 -4.986 1.00 0.00 H new ATOM 0 HA LYS A 24 7.146 0.391 -6.120 1.00 0.00 H new ATOM 0 HB2 LYS A 24 7.698 -1.940 -6.085 1.00 0.00 H new ATOM 0 HB3 LYS A 24 6.705 -1.617 -4.678 1.00 0.00 H new ATOM 0 HG2 LYS A 24 5.306 -2.560 -7.154 1.00 0.00 H new ATOM 0 HG3 LYS A 24 6.294 -3.724 -6.294 1.00 0.00 H new ATOM 0 HD2 LYS A 24 4.588 -2.126 -4.494 1.00 0.00 H new ATOM 0 HD3 LYS A 24 3.664 -3.030 -5.677 1.00 0.00 H new ATOM 0 HE2 LYS A 24 3.987 -4.383 -3.665 1.00 0.00 H new ATOM 0 HE3 LYS A 24 4.826 -5.117 -5.017 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 6.501 -5.182 -3.536 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 6.771 -3.585 -4.043 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 5.909 -3.887 -2.612 1.00 0.00 H new ATOM 350 N THR A 25 5.366 0.531 -8.400 1.00 0.00 N ATOM 351 CA THR A 25 5.124 0.573 -9.838 1.00 0.00 C ATOM 352 C THR A 25 6.428 0.788 -10.601 1.00 0.00 C ATOM 353 O THR A 25 7.297 1.542 -10.163 1.00 0.00 O ATOM 354 CB THR A 25 4.129 1.686 -10.176 1.00 0.00 C ATOM 355 OG1 THR A 25 3.046 1.680 -9.266 1.00 0.00 O ATOM 356 CG2 THR A 25 3.554 1.575 -11.571 1.00 0.00 C ATOM 0 H THR A 25 4.872 1.248 -7.869 1.00 0.00 H new ATOM 0 HA THR A 25 4.701 -0.385 -10.140 1.00 0.00 H new ATOM 0 HB THR A 25 4.700 2.612 -10.109 1.00 0.00 H new ATOM 0 HG1 THR A 25 3.262 2.248 -8.497 1.00 0.00 H new ATOM 0 HG21 THR A 25 2.857 2.395 -11.744 1.00 0.00 H new ATOM 0 HG22 THR A 25 4.361 1.625 -12.302 1.00 0.00 H new ATOM 0 HG23 THR A 25 3.029 0.625 -11.674 1.00 0.00 H new ATOM 364 N SER A 26 6.557 0.119 -11.743 1.00 0.00 N ATOM 365 CA SER A 26 7.756 0.237 -12.569 1.00 0.00 C ATOM 366 C SER A 26 8.089 1.700 -12.850 1.00 0.00 C ATOM 367 O SER A 26 9.246 2.050 -13.081 1.00 0.00 O ATOM 368 CB SER A 26 7.568 -0.517 -13.886 1.00 0.00 C ATOM 369 OG SER A 26 6.531 0.059 -14.661 1.00 0.00 O ATOM 0 H SER A 26 5.847 -0.510 -12.118 1.00 0.00 H new ATOM 0 HA SER A 26 8.588 -0.204 -12.019 1.00 0.00 H new ATOM 0 HB2 SER A 26 8.499 -0.504 -14.452 1.00 0.00 H new ATOM 0 HB3 SER A 26 7.335 -1.562 -13.680 1.00 0.00 H new ATOM 0 HG SER A 26 6.432 -0.441 -15.498 1.00 0.00 H new ATOM 375 N VAL A 27 7.066 2.549 -12.827 1.00 0.00 N ATOM 376 CA VAL A 27 7.249 3.973 -13.078 1.00 0.00 C ATOM 377 C VAL A 27 7.360 4.755 -11.773 1.00 0.00 C ATOM 378 O VAL A 27 7.935 5.842 -11.738 1.00 0.00 O ATOM 379 CB VAL A 27 6.086 4.550 -13.909 1.00 0.00 C ATOM 380 CG1 VAL A 27 4.771 4.426 -13.153 1.00 0.00 C ATOM 381 CG2 VAL A 27 6.360 6.001 -14.277 1.00 0.00 C ATOM 0 H VAL A 27 6.102 2.275 -12.637 1.00 0.00 H new ATOM 0 HA VAL A 27 8.177 4.077 -13.640 1.00 0.00 H new ATOM 0 HB VAL A 27 6.004 3.973 -14.830 1.00 0.00 H new ATOM 0 HG11 VAL A 27 3.963 4.839 -13.757 1.00 0.00 H new ATOM 0 HG12 VAL A 27 4.568 3.375 -12.946 1.00 0.00 H new ATOM 0 HG13 VAL A 27 4.838 4.975 -12.214 1.00 0.00 H new ATOM 0 HG21 VAL A 27 5.528 6.391 -14.863 1.00 0.00 H new ATOM 0 HG22 VAL A 27 6.472 6.592 -13.368 1.00 0.00 H new ATOM 0 HG23 VAL A 27 7.277 6.061 -14.864 1.00 0.00 H new ATOM 391 N SER A 28 6.796 4.202 -10.703 1.00 0.00 N ATOM 392 CA SER A 28 6.827 4.861 -9.404 1.00 0.00 C ATOM 393 C SER A 28 6.650 3.857 -8.268 1.00 0.00 C ATOM 394 O SER A 28 5.691 3.087 -8.249 1.00 0.00 O ATOM 395 CB SER A 28 5.728 5.921 -9.337 1.00 0.00 C ATOM 396 OG SER A 28 6.157 7.054 -8.601 1.00 0.00 O ATOM 0 H SER A 28 6.314 3.303 -10.711 1.00 0.00 H new ATOM 0 HA SER A 28 7.801 5.335 -9.286 1.00 0.00 H new ATOM 0 HB2 SER A 28 5.448 6.223 -10.346 1.00 0.00 H new ATOM 0 HB3 SER A 28 4.838 5.497 -8.873 1.00 0.00 H new ATOM 0 HG SER A 28 5.953 6.924 -7.651 1.00 0.00 H new ATOM 402 N SER A 29 7.579 3.877 -7.317 1.00 0.00 N ATOM 403 CA SER A 29 7.523 2.972 -6.173 1.00 0.00 C ATOM 404 C SER A 29 7.279 3.749 -4.883 1.00 0.00 C ATOM 405 O SER A 29 8.085 4.594 -4.494 1.00 0.00 O ATOM 406 CB SER A 29 8.823 2.174 -6.064 1.00 0.00 C ATOM 407 OG SER A 29 8.996 1.324 -7.185 1.00 0.00 O ATOM 0 H SER A 29 8.379 4.509 -7.316 1.00 0.00 H new ATOM 0 HA SER A 29 6.694 2.281 -6.325 1.00 0.00 H new ATOM 0 HB2 SER A 29 9.668 2.858 -5.989 1.00 0.00 H new ATOM 0 HB3 SER A 29 8.813 1.579 -5.151 1.00 0.00 H new ATOM 0 HG SER A 29 9.835 0.826 -7.092 1.00 0.00 H new ATOM 413 N HIS A 30 6.159 3.461 -4.228 1.00 0.00 N ATOM 414 CA HIS A 30 5.803 4.138 -2.986 1.00 0.00 C ATOM 415 C HIS A 30 5.599 3.139 -1.851 1.00 0.00 C ATOM 416 O HIS A 30 5.188 2.001 -2.077 1.00 0.00 O ATOM 417 CB HIS A 30 4.530 4.963 -3.183 1.00 0.00 C ATOM 418 CG HIS A 30 4.573 5.852 -4.387 1.00 0.00 C ATOM 419 ND1 HIS A 30 4.184 7.175 -4.361 1.00 0.00 N ATOM 420 CD2 HIS A 30 4.960 5.602 -5.660 1.00 0.00 C ATOM 421 CE1 HIS A 30 4.330 7.698 -5.565 1.00 0.00 C ATOM 422 NE2 HIS A 30 4.800 6.766 -6.370 1.00 0.00 N ATOM 0 H HIS A 30 5.482 2.763 -4.537 1.00 0.00 H new ATOM 0 HA HIS A 30 6.627 4.799 -2.716 1.00 0.00 H new ATOM 0 HB2 HIS A 30 3.679 4.287 -3.271 1.00 0.00 H new ATOM 0 HB3 HIS A 30 4.362 5.574 -2.296 1.00 0.00 H new ATOM 0 HD1 HIS A 30 3.838 7.672 -3.540 1.00 0.00 H new ATOM 0 HD2 HIS A 30 5.326 4.662 -6.045 1.00 0.00 H new ATOM 0 HE1 HIS A 30 4.103 8.717 -5.843 1.00 0.00 H new ATOM 431 N TYR A 31 5.882 3.579 -0.628 1.00 0.00 N ATOM 432 CA TYR A 31 5.722 2.730 0.548 1.00 0.00 C ATOM 433 C TYR A 31 4.399 3.030 1.244 1.00 0.00 C ATOM 434 O TYR A 31 3.838 4.113 1.085 1.00 0.00 O ATOM 435 CB TYR A 31 6.885 2.942 1.519 1.00 0.00 C ATOM 436 CG TYR A 31 8.048 2.004 1.286 1.00 0.00 C ATOM 437 CD1 TYR A 31 8.497 1.159 2.293 1.00 0.00 C ATOM 438 CD2 TYR A 31 8.697 1.963 0.058 1.00 0.00 C ATOM 439 CE1 TYR A 31 9.560 0.301 2.084 1.00 0.00 C ATOM 440 CE2 TYR A 31 9.760 1.107 -0.160 1.00 0.00 C ATOM 441 CZ TYR A 31 10.187 0.279 0.856 1.00 0.00 C ATOM 442 OH TYR A 31 11.245 -0.575 0.644 1.00 0.00 O ATOM 0 H TYR A 31 6.223 4.519 -0.426 1.00 0.00 H new ATOM 0 HA TYR A 31 5.720 1.689 0.224 1.00 0.00 H new ATOM 0 HB2 TYR A 31 7.236 3.970 1.433 1.00 0.00 H new ATOM 0 HB3 TYR A 31 6.524 2.813 2.539 1.00 0.00 H new ATOM 0 HD1 TYR A 31 8.007 1.173 3.255 1.00 0.00 H new ATOM 0 HD2 TYR A 31 8.365 2.611 -0.740 1.00 0.00 H new ATOM 0 HE1 TYR A 31 9.898 -0.349 2.878 1.00 0.00 H new ATOM 0 HE2 TYR A 31 10.253 1.087 -1.121 1.00 0.00 H new ATOM 0 HH TYR A 31 11.573 -0.468 -0.273 1.00 0.00 H new ATOM 452 N CYS A 32 3.901 2.067 2.013 1.00 0.00 N ATOM 453 CA CYS A 32 2.641 2.240 2.722 1.00 0.00 C ATOM 454 C CYS A 32 2.875 2.541 4.197 1.00 0.00 C ATOM 455 O CYS A 32 4.000 2.459 4.689 1.00 0.00 O ATOM 456 CB CYS A 32 1.776 0.987 2.579 1.00 0.00 C ATOM 457 SG CYS A 32 0.004 1.333 2.343 1.00 0.00 S ATOM 0 H CYS A 32 4.350 1.163 2.160 1.00 0.00 H new ATOM 0 HA CYS A 32 2.121 3.089 2.278 1.00 0.00 H new ATOM 0 HB2 CYS A 32 2.138 0.403 1.733 1.00 0.00 H new ATOM 0 HB3 CYS A 32 1.900 0.369 3.468 1.00 0.00 H new ATOM 462 N THR A 33 1.800 2.886 4.896 1.00 0.00 N ATOM 463 CA THR A 33 1.876 3.198 6.317 1.00 0.00 C ATOM 464 C THR A 33 0.903 2.332 7.114 1.00 0.00 C ATOM 465 O THR A 33 0.549 2.661 8.246 1.00 0.00 O ATOM 466 CB THR A 33 1.571 4.680 6.554 1.00 0.00 C ATOM 467 OG1 THR A 33 0.174 4.909 6.566 1.00 0.00 O ATOM 468 CG2 THR A 33 2.176 5.593 5.509 1.00 0.00 C ATOM 0 H THR A 33 0.863 2.957 4.500 1.00 0.00 H new ATOM 0 HA THR A 33 2.889 2.985 6.658 1.00 0.00 H new ATOM 0 HB THR A 33 2.019 4.914 7.520 1.00 0.00 H new ATOM 0 HG1 THR A 33 -0.000 5.861 6.720 1.00 0.00 H new ATOM 0 HG21 THR A 33 1.921 6.628 5.738 1.00 0.00 H new ATOM 0 HG22 THR A 33 3.260 5.478 5.509 1.00 0.00 H new ATOM 0 HG23 THR A 33 1.784 5.332 4.526 1.00 0.00 H new ATOM 476 N GLY A 34 0.473 1.223 6.515 1.00 0.00 N ATOM 477 CA GLY A 34 -0.456 0.326 7.183 1.00 0.00 C ATOM 478 C GLY A 34 -1.669 1.047 7.743 1.00 0.00 C ATOM 479 O GLY A 34 -2.118 0.751 8.850 1.00 0.00 O ATOM 0 H GLY A 34 0.752 0.930 5.579 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -0.786 -0.438 6.479 1.00 0.00 H new ATOM 0 HA3 GLY A 34 0.061 -0.188 7.993 1.00 0.00 H new ATOM 483 N ARG A 35 -2.198 1.998 6.978 1.00 0.00 N ATOM 484 CA ARG A 35 -3.364 2.765 7.409 1.00 0.00 C ATOM 485 C ARG A 35 -4.511 2.641 6.408 1.00 0.00 C ATOM 486 O ARG A 35 -5.681 2.632 6.790 1.00 0.00 O ATOM 487 CB ARG A 35 -2.991 4.237 7.592 1.00 0.00 C ATOM 488 CG ARG A 35 -3.963 5.005 8.473 1.00 0.00 C ATOM 489 CD ARG A 35 -5.080 5.632 7.654 1.00 0.00 C ATOM 490 NE ARG A 35 -4.639 6.838 6.958 1.00 0.00 N ATOM 491 CZ ARG A 35 -4.365 7.988 7.570 1.00 0.00 C ATOM 492 NH1 ARG A 35 -4.485 8.093 8.888 1.00 0.00 N ATOM 493 NH2 ARG A 35 -3.969 9.038 6.862 1.00 0.00 N ATOM 0 H ARG A 35 -1.839 2.256 6.059 1.00 0.00 H new ATOM 0 HA ARG A 35 -3.698 2.356 8.363 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -1.993 4.299 8.026 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -2.944 4.716 6.614 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -4.389 4.333 9.218 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -3.427 5.784 9.016 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -5.447 4.908 6.927 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -5.916 5.877 8.309 1.00 0.00 H new ATOM 0 HE ARG A 35 -4.535 6.797 5.944 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -4.789 7.290 9.438 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -4.273 8.977 9.351 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -3.875 8.964 5.849 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -3.759 9.919 7.331 1.00 0.00 H new ATOM 507 N SER A 36 -4.169 2.549 5.127 1.00 0.00 N ATOM 508 CA SER A 36 -5.171 2.430 4.073 1.00 0.00 C ATOM 509 C SER A 36 -4.525 2.003 2.760 1.00 0.00 C ATOM 510 O SER A 36 -3.300 1.957 2.648 1.00 0.00 O ATOM 511 CB SER A 36 -5.905 3.758 3.886 1.00 0.00 C ATOM 512 OG SER A 36 -6.870 3.667 2.851 1.00 0.00 O ATOM 0 H SER A 36 -3.205 2.555 4.793 1.00 0.00 H new ATOM 0 HA SER A 36 -5.889 1.666 4.371 1.00 0.00 H new ATOM 0 HB2 SER A 36 -6.393 4.042 4.818 1.00 0.00 H new ATOM 0 HB3 SER A 36 -5.187 4.544 3.650 1.00 0.00 H new ATOM 0 HG SER A 36 -7.326 4.529 2.753 1.00 0.00 H new ATOM 518 N CYS A 37 -5.352 1.692 1.768 1.00 0.00 N ATOM 519 CA CYS A 37 -4.852 1.271 0.467 1.00 0.00 C ATOM 520 C CYS A 37 -4.161 2.426 -0.246 1.00 0.00 C ATOM 521 O CYS A 37 -3.217 2.226 -1.009 1.00 0.00 O ATOM 522 CB CYS A 37 -5.992 0.734 -0.396 1.00 0.00 C ATOM 523 SG CYS A 37 -5.572 -0.782 -1.310 1.00 0.00 S ATOM 0 H CYS A 37 -6.369 1.724 1.841 1.00 0.00 H new ATOM 0 HA CYS A 37 -4.124 0.475 0.627 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -6.854 0.536 0.240 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -6.291 1.504 -1.107 1.00 0.00 H new ATOM 528 N GLU A 38 -4.645 3.637 0.006 1.00 0.00 N ATOM 529 CA GLU A 38 -4.082 4.833 -0.614 1.00 0.00 C ATOM 530 C GLU A 38 -2.577 4.926 -0.377 1.00 0.00 C ATOM 531 O GLU A 38 -2.125 5.075 0.759 1.00 0.00 O ATOM 532 CB GLU A 38 -4.772 6.085 -0.070 1.00 0.00 C ATOM 533 CG GLU A 38 -4.377 7.361 -0.795 1.00 0.00 C ATOM 534 CD GLU A 38 -3.347 8.171 -0.030 1.00 0.00 C ATOM 535 OE1 GLU A 38 -3.743 8.918 0.889 1.00 0.00 O ATOM 536 OE2 GLU A 38 -2.146 8.057 -0.350 1.00 0.00 O ATOM 0 H GLU A 38 -5.427 3.818 0.636 1.00 0.00 H new ATOM 0 HA GLU A 38 -4.253 4.764 -1.688 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -5.852 5.955 -0.143 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -4.534 6.190 0.989 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -3.978 7.108 -1.777 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -5.265 7.971 -0.959 1.00 0.00 H new ATOM 543 N CYS A 39 -1.806 4.843 -1.458 1.00 0.00 N ATOM 544 CA CYS A 39 -0.351 4.924 -1.369 1.00 0.00 C ATOM 545 C CYS A 39 0.114 6.375 -1.467 1.00 0.00 C ATOM 546 O CYS A 39 -0.473 7.174 -2.196 1.00 0.00 O ATOM 547 CB CYS A 39 0.301 4.097 -2.480 1.00 0.00 C ATOM 548 SG CYS A 39 0.065 2.297 -2.315 1.00 0.00 S ATOM 0 H CYS A 39 -2.164 4.720 -2.405 1.00 0.00 H new ATOM 0 HA CYS A 39 -0.049 4.521 -0.402 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -0.103 4.418 -3.440 1.00 0.00 H new ATOM 0 HB3 CYS A 39 1.370 4.311 -2.496 1.00 0.00 H new ATOM 553 N PRO A 40 1.181 6.738 -0.734 1.00 0.00 N ATOM 554 CA PRO A 40 1.720 8.102 -0.750 1.00 0.00 C ATOM 555 C PRO A 40 2.026 8.582 -2.164 1.00 0.00 C ATOM 556 O PRO A 40 1.856 7.841 -3.132 1.00 0.00 O ATOM 557 CB PRO A 40 3.010 7.989 0.066 1.00 0.00 C ATOM 558 CG PRO A 40 2.801 6.806 0.947 1.00 0.00 C ATOM 559 CD PRO A 40 1.946 5.852 0.161 1.00 0.00 C ATOM 0 HA PRO A 40 1.011 8.825 -0.347 1.00 0.00 H new ATOM 0 HB2 PRO A 40 3.877 7.852 -0.581 1.00 0.00 H new ATOM 0 HB3 PRO A 40 3.188 8.891 0.651 1.00 0.00 H new ATOM 0 HG2 PRO A 40 3.752 6.347 1.216 1.00 0.00 H new ATOM 0 HG3 PRO A 40 2.311 7.094 1.877 1.00 0.00 H new ATOM 0 HD2 PRO A 40 2.550 5.139 -0.400 1.00 0.00 H new ATOM 0 HD3 PRO A 40 1.290 5.272 0.810 1.00 0.00 H new ATOM 567 N SER A 41 2.479 9.826 -2.276 1.00 0.00 N ATOM 568 CA SER A 41 2.809 10.404 -3.574 1.00 0.00 C ATOM 569 C SER A 41 4.307 10.670 -3.686 1.00 0.00 C ATOM 570 O SER A 41 4.733 11.607 -4.361 1.00 0.00 O ATOM 571 CB SER A 41 2.031 11.703 -3.791 1.00 0.00 C ATOM 572 OG SER A 41 0.650 11.519 -3.534 1.00 0.00 O ATOM 0 H SER A 41 2.626 10.453 -1.485 1.00 0.00 H new ATOM 0 HA SER A 41 2.527 9.687 -4.345 1.00 0.00 H new ATOM 0 HB2 SER A 41 2.425 12.480 -3.137 1.00 0.00 H new ATOM 0 HB3 SER A 41 2.171 12.047 -4.816 1.00 0.00 H new ATOM 0 HG SER A 41 0.175 12.364 -3.678 1.00 0.00 H new ATOM 578 N TYR A 42 5.102 9.838 -3.020 1.00 0.00 N ATOM 579 CA TYR A 42 6.552 9.983 -3.046 1.00 0.00 C ATOM 580 C TYR A 42 7.236 8.666 -2.684 1.00 0.00 C ATOM 581 O TYR A 42 6.708 7.879 -1.898 1.00 0.00 O ATOM 582 CB TYR A 42 6.994 11.085 -2.081 1.00 0.00 C ATOM 583 CG TYR A 42 6.728 10.762 -0.627 1.00 0.00 C ATOM 584 CD1 TYR A 42 5.609 11.268 0.023 1.00 0.00 C ATOM 585 CD2 TYR A 42 7.596 9.952 0.094 1.00 0.00 C ATOM 586 CE1 TYR A 42 5.363 10.976 1.351 1.00 0.00 C ATOM 587 CE2 TYR A 42 7.356 9.655 1.422 1.00 0.00 C ATOM 588 CZ TYR A 42 6.239 10.169 2.046 1.00 0.00 C ATOM 589 OH TYR A 42 5.997 9.875 3.368 1.00 0.00 O ATOM 0 H TYR A 42 4.766 9.057 -2.456 1.00 0.00 H new ATOM 0 HA TYR A 42 6.847 10.259 -4.058 1.00 0.00 H new ATOM 0 HB2 TYR A 42 8.060 11.267 -2.215 1.00 0.00 H new ATOM 0 HB3 TYR A 42 6.478 12.010 -2.339 1.00 0.00 H new ATOM 0 HD1 TYR A 42 4.920 11.900 -0.518 1.00 0.00 H new ATOM 0 HD2 TYR A 42 8.472 9.548 -0.391 1.00 0.00 H new ATOM 0 HE1 TYR A 42 4.489 11.378 1.842 1.00 0.00 H new ATOM 0 HE2 TYR A 42 8.040 9.023 1.969 1.00 0.00 H new ATOM 0 HH TYR A 42 6.709 9.294 3.710 1.00 0.00 H new ATOM 599 N PRO A 43 8.425 8.408 -3.255 1.00 0.00 N ATOM 600 CA PRO A 43 9.179 7.179 -2.988 1.00 0.00 C ATOM 601 C PRO A 43 9.787 7.166 -1.590 1.00 0.00 C ATOM 602 O PRO A 43 10.312 8.175 -1.120 1.00 0.00 O ATOM 603 CB PRO A 43 10.279 7.203 -4.050 1.00 0.00 C ATOM 604 CG PRO A 43 10.478 8.647 -4.352 1.00 0.00 C ATOM 605 CD PRO A 43 9.127 9.292 -4.205 1.00 0.00 C ATOM 0 HA PRO A 43 8.546 6.293 -3.030 1.00 0.00 H new ATOM 0 HB2 PRO A 43 11.197 6.745 -3.681 1.00 0.00 H new ATOM 0 HB3 PRO A 43 9.982 6.649 -4.941 1.00 0.00 H new ATOM 0 HG2 PRO A 43 11.200 9.093 -3.667 1.00 0.00 H new ATOM 0 HG3 PRO A 43 10.868 8.784 -5.360 1.00 0.00 H new ATOM 0 HD2 PRO A 43 9.207 10.309 -3.822 1.00 0.00 H new ATOM 0 HD3 PRO A 43 8.604 9.351 -5.160 1.00 0.00 H new ATOM 613 N GLY A 44 9.713 6.015 -0.929 1.00 0.00 N ATOM 614 CA GLY A 44 10.260 5.892 0.409 1.00 0.00 C ATOM 615 C GLY A 44 11.776 5.935 0.422 1.00 0.00 C ATOM 616 O GLY A 44 12.428 5.331 -0.429 1.00 0.00 O ATOM 0 H GLY A 44 9.284 5.166 -1.296 1.00 0.00 H new ATOM 0 HA2 GLY A 44 9.871 6.697 1.033 1.00 0.00 H new ATOM 0 HA3 GLY A 44 9.922 4.955 0.852 1.00 0.00 H new ATOM 620 N ASN A 45 12.337 6.652 1.391 1.00 0.00 N ATOM 621 CA ASN A 45 13.785 6.772 1.512 1.00 0.00 C ATOM 622 C ASN A 45 14.215 6.717 2.974 1.00 0.00 C ATOM 623 O ASN A 45 15.117 5.963 3.338 1.00 0.00 O ATOM 624 CB ASN A 45 14.264 8.078 0.876 1.00 0.00 C ATOM 625 CG ASN A 45 14.028 8.112 -0.622 1.00 0.00 C ATOM 626 OD1 ASN A 45 12.887 8.103 -1.083 1.00 0.00 O ATOM 627 ND2 ASN A 45 15.111 8.152 -1.390 1.00 0.00 N ATOM 0 H ASN A 45 11.811 7.158 2.103 1.00 0.00 H new ATOM 0 HA ASN A 45 14.240 5.932 0.987 1.00 0.00 H new ATOM 0 HB2 ASN A 45 13.747 8.917 1.342 1.00 0.00 H new ATOM 0 HB3 ASN A 45 15.327 8.208 1.077 1.00 0.00 H new ATOM 0 HD21 ASN A 45 15.016 8.177 -2.405 1.00 0.00 H new ATOM 0 HD22 ASN A 45 16.038 8.158 -0.965 1.00 0.00 H new ATOM 634 N GLY A 46 13.564 7.521 3.808 1.00 0.00 N ATOM 635 CA GLY A 46 13.894 7.549 5.221 1.00 0.00 C ATOM 636 C GLY A 46 15.299 8.056 5.479 1.00 0.00 C ATOM 637 O GLY A 46 15.924 8.581 4.533 1.00 0.00 O ATOM 638 OXT GLY A 46 15.775 7.928 6.627 1.00 0.00 O ATOM 0 H GLY A 46 12.814 8.154 3.531 1.00 0.00 H new ATOM 0 HA2 GLY A 46 13.180 8.184 5.745 1.00 0.00 H new ATOM 0 HA3 GLY A 46 13.792 6.546 5.635 1.00 0.00 H new TER 642 GLY A 46