USER MOD reduce.3.24.130724 H: found=0, std=0, add=308, rem=0, adj=18 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 Single : A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 MET CE :methyl 155:sc= -0.199 (180deg=-0.818) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0.0524 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0.0423 USER MOD Single : A 12 GLN : amide:sc= -2.61 K(o=-2.6,f=-10!) USER MOD Single : A 14 LYS NZ :NH3+ -167:sc= 0 (180deg=-0.0486) USER MOD Single : A 16 LYS NZ :NH3+ 153:sc= -0.0863 (180deg=-0.769) USER MOD Single : A 20 THR OG1 : rot 102:sc= 0.054 USER MOD Single : A 21 THR OG1 : rot 150:sc= -0.468 USER MOD Single : A 24 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0202) USER MOD Single : A 25 THR OG1 : rot 86:sc= 0.238 USER MOD Single : A 26 SER OG : rot 180:sc= 0.00908 USER MOD Single : A 28 SER OG : rot 180:sc= -1.06 USER MOD Single : A 29 SER OG : rot 37:sc= 0.0184 USER MOD Single : A 30 HIS : no HE2:sc= -5.26! C(o=-5.3!,f=-6.5!) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 180:sc=-0.00258 USER MOD Single : A 36 SER OG : rot 180:sc= -0.314 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= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -18.775 0.608 5.003 1.00 0.00 N ATOM 2 CA ALA A 1 -18.717 -0.609 4.153 1.00 0.00 C ATOM 3 C ALA A 1 -17.617 -1.554 4.624 1.00 0.00 C ATOM 4 O ALA A 1 -16.493 -1.130 4.890 1.00 0.00 O ATOM 5 CB ALA A 1 -18.494 -0.226 2.698 1.00 0.00 C ATOM 0 H1 ALA A 1 -19.532 1.234 4.661 1.00 0.00 H new ATOM 0 H2 ALA A 1 -18.970 0.335 5.987 1.00 0.00 H new ATOM 0 H3 ALA A 1 -17.864 1.108 4.956 1.00 0.00 H new ATOM 0 HA ALA A 1 -19.671 -1.128 4.240 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -18.454 -1.127 2.087 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -19.314 0.406 2.358 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -17.554 0.318 2.605 1.00 0.00 H new ATOM 13 N MET A 2 -17.950 -2.837 4.726 1.00 0.00 N ATOM 14 CA MET A 2 -16.990 -3.843 5.166 1.00 0.00 C ATOM 15 C MET A 2 -16.997 -5.047 4.230 1.00 0.00 C ATOM 16 O MET A 2 -17.606 -6.074 4.528 1.00 0.00 O ATOM 17 CB MET A 2 -17.307 -4.290 6.594 1.00 0.00 C ATOM 18 CG MET A 2 -17.103 -3.199 7.632 1.00 0.00 C ATOM 19 SD MET A 2 -17.187 -3.824 9.322 1.00 0.00 S ATOM 20 CE MET A 2 -15.742 -4.881 9.365 1.00 0.00 C ATOM 0 H MET A 2 -18.877 -3.204 4.510 1.00 0.00 H new ATOM 0 HA MET A 2 -15.996 -3.395 5.145 1.00 0.00 H new ATOM 0 HB2 MET A 2 -18.341 -4.633 6.638 1.00 0.00 H new ATOM 0 HB3 MET A 2 -16.677 -5.143 6.847 1.00 0.00 H new ATOM 0 HG2 MET A 2 -16.134 -2.726 7.471 1.00 0.00 H new ATOM 0 HG3 MET A 2 -17.861 -2.427 7.496 1.00 0.00 H new ATOM 0 HE1 MET A 2 -15.397 -4.984 10.394 1.00 0.00 H new ATOM 0 HE2 MET A 2 -15.998 -5.864 8.969 1.00 0.00 H new ATOM 0 HE3 MET A 2 -14.951 -4.440 8.759 1.00 0.00 H new ATOM 30 N ASP A 3 -16.316 -4.914 3.097 1.00 0.00 N ATOM 31 CA ASP A 3 -16.243 -5.991 2.117 1.00 0.00 C ATOM 32 C ASP A 3 -14.874 -6.662 2.146 1.00 0.00 C ATOM 33 O ASP A 3 -14.766 -7.866 2.377 1.00 0.00 O ATOM 34 CB ASP A 3 -16.531 -5.453 0.714 1.00 0.00 C ATOM 35 CG ASP A 3 -17.955 -4.954 0.567 1.00 0.00 C ATOM 36 OD1 ASP A 3 -18.138 -3.810 0.100 1.00 0.00 O ATOM 37 OD2 ASP A 3 -18.887 -5.708 0.918 1.00 0.00 O ATOM 0 H ASP A 3 -15.806 -4.070 2.835 1.00 0.00 H new ATOM 0 HA ASP A 3 -16.997 -6.735 2.375 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -15.839 -4.641 0.490 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -16.347 -6.239 -0.018 1.00 0.00 H new ATOM 42 N CYS A 4 -13.830 -5.874 1.910 1.00 0.00 N ATOM 43 CA CYS A 4 -12.466 -6.392 1.909 1.00 0.00 C ATOM 44 C CYS A 4 -11.457 -5.266 1.705 1.00 0.00 C ATOM 45 O CYS A 4 -11.745 -4.275 1.035 1.00 0.00 O ATOM 46 CB CYS A 4 -12.301 -7.451 0.816 1.00 0.00 C ATOM 47 SG CYS A 4 -12.088 -9.145 1.451 1.00 0.00 S ATOM 0 H CYS A 4 -13.902 -4.875 1.717 1.00 0.00 H new ATOM 0 HA CYS A 4 -12.276 -6.852 2.879 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -13.175 -7.425 0.165 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -11.438 -7.193 0.202 1.00 0.00 H new ATOM 52 N THR A 5 -10.274 -5.428 2.288 1.00 0.00 N ATOM 53 CA THR A 5 -9.221 -4.427 2.171 1.00 0.00 C ATOM 54 C THR A 5 -8.727 -4.325 0.732 1.00 0.00 C ATOM 55 O THR A 5 -7.662 -4.840 0.391 1.00 0.00 O ATOM 56 CB THR A 5 -8.056 -4.773 3.101 1.00 0.00 C ATOM 57 OG1 THR A 5 -8.498 -5.577 4.180 1.00 0.00 O ATOM 58 CG2 THR A 5 -7.376 -3.554 3.687 1.00 0.00 C ATOM 0 H THR A 5 -10.021 -6.243 2.846 1.00 0.00 H new ATOM 0 HA THR A 5 -9.635 -3.462 2.463 1.00 0.00 H new ATOM 0 HB THR A 5 -7.338 -5.306 2.478 1.00 0.00 H new ATOM 0 HG1 THR A 5 -7.739 -5.789 4.762 1.00 0.00 H new ATOM 0 HG21 THR A 5 -6.560 -3.870 4.337 1.00 0.00 H new ATOM 0 HG22 THR A 5 -6.980 -2.936 2.881 1.00 0.00 H new ATOM 0 HG23 THR A 5 -8.098 -2.978 4.266 1.00 0.00 H new ATOM 66 N THR A 6 -9.510 -3.657 -0.110 1.00 0.00 N ATOM 67 CA THR A 6 -9.154 -3.488 -1.514 1.00 0.00 C ATOM 68 C THR A 6 -8.443 -2.157 -1.737 1.00 0.00 C ATOM 69 O THR A 6 -8.718 -1.172 -1.053 1.00 0.00 O ATOM 70 CB THR A 6 -10.404 -3.565 -2.391 1.00 0.00 C ATOM 71 OG1 THR A 6 -11.521 -3.006 -1.723 1.00 0.00 O ATOM 72 CG2 THR A 6 -10.768 -4.978 -2.791 1.00 0.00 C ATOM 0 H THR A 6 -10.395 -3.224 0.156 1.00 0.00 H new ATOM 0 HA THR A 6 -8.474 -4.294 -1.791 1.00 0.00 H new ATOM 0 HB THR A 6 -10.160 -3.001 -3.291 1.00 0.00 H new ATOM 0 HG1 THR A 6 -12.310 -3.063 -2.301 1.00 0.00 H new ATOM 0 HG21 THR A 6 -11.664 -4.961 -3.412 1.00 0.00 H new ATOM 0 HG22 THR A 6 -9.945 -5.420 -3.353 1.00 0.00 H new ATOM 0 HG23 THR A 6 -10.958 -5.572 -1.897 1.00 0.00 H new ATOM 80 N GLY A 7 -7.527 -2.137 -2.700 1.00 0.00 N ATOM 81 CA GLY A 7 -6.790 -0.923 -2.997 1.00 0.00 C ATOM 82 C GLY A 7 -5.334 -1.194 -3.325 1.00 0.00 C ATOM 83 O GLY A 7 -4.885 -2.338 -3.258 1.00 0.00 O ATOM 0 H GLY A 7 -7.282 -2.940 -3.280 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -7.260 -0.413 -3.838 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -6.847 -0.249 -2.143 1.00 0.00 H new ATOM 87 N PRO A 8 -4.566 -0.153 -3.688 1.00 0.00 N ATOM 88 CA PRO A 8 -3.149 -0.300 -4.029 1.00 0.00 C ATOM 89 C PRO A 8 -2.265 -0.524 -2.802 1.00 0.00 C ATOM 90 O PRO A 8 -1.072 -0.794 -2.933 1.00 0.00 O ATOM 91 CB PRO A 8 -2.811 1.034 -4.696 1.00 0.00 C ATOM 92 CG PRO A 8 -3.753 2.010 -4.080 1.00 0.00 C ATOM 93 CD PRO A 8 -5.020 1.247 -3.798 1.00 0.00 C ATOM 0 HA PRO A 8 -2.972 -1.171 -4.660 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -1.774 1.316 -4.516 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -2.944 0.982 -5.777 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -3.337 2.427 -3.163 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -3.943 2.846 -4.753 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -5.496 1.587 -2.879 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -5.749 1.370 -4.599 1.00 0.00 H new ATOM 101 N CYS A 9 -2.852 -0.408 -1.611 1.00 0.00 N ATOM 102 CA CYS A 9 -2.104 -0.597 -0.370 1.00 0.00 C ATOM 103 C CYS A 9 -2.730 -1.691 0.493 1.00 0.00 C ATOM 104 O CYS A 9 -3.033 -1.474 1.666 1.00 0.00 O ATOM 105 CB CYS A 9 -2.033 0.719 0.412 1.00 0.00 C ATOM 106 SG CYS A 9 -0.351 1.194 0.934 1.00 0.00 S ATOM 0 H CYS A 9 -3.839 -0.185 -1.480 1.00 0.00 H new ATOM 0 HA CYS A 9 -1.093 -0.911 -0.631 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.448 1.517 -0.204 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -2.665 0.637 1.296 1.00 0.00 H new ATOM 111 N CYS A 10 -2.913 -2.872 -0.091 1.00 0.00 N ATOM 112 CA CYS A 10 -3.494 -3.996 0.636 1.00 0.00 C ATOM 113 C CYS A 10 -3.584 -5.238 -0.241 1.00 0.00 C ATOM 114 O CYS A 10 -4.239 -5.231 -1.284 1.00 0.00 O ATOM 115 CB CYS A 10 -4.883 -3.635 1.173 1.00 0.00 C ATOM 116 SG CYS A 10 -5.861 -2.557 0.075 1.00 0.00 S ATOM 0 H CYS A 10 -2.669 -3.075 -1.060 1.00 0.00 H new ATOM 0 HA CYS A 10 -2.835 -4.217 1.476 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -5.441 -4.555 1.349 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -4.769 -3.142 2.138 1.00 0.00 H new ATOM 121 N ARG A 11 -2.926 -6.305 0.197 1.00 0.00 N ATOM 122 CA ARG A 11 -2.931 -7.564 -0.535 1.00 0.00 C ATOM 123 C ARG A 11 -4.295 -8.238 -0.421 1.00 0.00 C ATOM 124 O ARG A 11 -5.304 -7.571 -0.187 1.00 0.00 O ATOM 125 CB ARG A 11 -1.830 -8.486 -0.005 1.00 0.00 C ATOM 126 CG ARG A 11 -1.099 -9.251 -1.097 1.00 0.00 C ATOM 127 CD ARG A 11 0.371 -9.437 -0.759 1.00 0.00 C ATOM 128 NE ARG A 11 0.934 -10.623 -1.400 1.00 0.00 N ATOM 129 CZ ARG A 11 0.742 -11.865 -0.962 1.00 0.00 C ATOM 130 NH1 ARG A 11 0.002 -12.088 0.117 1.00 0.00 N ATOM 131 NH2 ARG A 11 1.291 -12.887 -1.605 1.00 0.00 N ATOM 0 H ARG A 11 -2.381 -6.322 1.059 1.00 0.00 H new ATOM 0 HA ARG A 11 -2.736 -7.359 -1.588 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -1.109 -7.892 0.556 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -2.269 -9.198 0.694 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -1.567 -10.225 -1.236 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -1.191 -8.715 -2.042 1.00 0.00 H new ATOM 0 HD2 ARG A 11 0.930 -8.555 -1.073 1.00 0.00 H new ATOM 0 HD3 ARG A 11 0.487 -9.519 0.322 1.00 0.00 H new ATOM 0 HE ARG A 11 1.508 -10.491 -2.233 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -0.423 -11.306 0.615 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -0.142 -13.042 0.448 1.00 0.00 H new ATOM 0 HH21 ARG A 11 1.860 -12.721 -2.435 1.00 0.00 H new ATOM 0 HH22 ARG A 11 1.144 -13.839 -1.269 1.00 0.00 H new ATOM 145 N GLN A 12 -4.330 -9.557 -0.589 1.00 0.00 N ATOM 146 CA GLN A 12 -5.583 -10.295 -0.505 1.00 0.00 C ATOM 147 C GLN A 12 -6.316 -9.994 0.796 1.00 0.00 C ATOM 148 O GLN A 12 -6.058 -10.609 1.831 1.00 0.00 O ATOM 149 CB GLN A 12 -5.342 -11.794 -0.618 1.00 0.00 C ATOM 150 CG GLN A 12 -4.365 -12.177 -1.718 1.00 0.00 C ATOM 151 CD GLN A 12 -2.971 -12.453 -1.189 1.00 0.00 C ATOM 152 OE1 GLN A 12 -2.602 -11.994 -0.108 1.00 0.00 O ATOM 153 NE2 GLN A 12 -2.187 -13.207 -1.952 1.00 0.00 N ATOM 0 H GLN A 12 -3.510 -10.132 -0.783 1.00 0.00 H new ATOM 0 HA GLN A 12 -6.204 -9.971 -1.340 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -4.965 -12.165 0.335 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -6.294 -12.293 -0.800 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -4.735 -13.062 -2.236 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -4.318 -11.374 -2.453 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -2.534 -13.567 -2.841 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -1.238 -13.426 -1.649 1.00 0.00 H new ATOM 162 N CYS A 13 -7.238 -9.049 0.720 1.00 0.00 N ATOM 163 CA CYS A 13 -8.044 -8.644 1.870 1.00 0.00 C ATOM 164 C CYS A 13 -7.203 -8.506 3.142 1.00 0.00 C ATOM 165 O CYS A 13 -7.476 -9.163 4.147 1.00 0.00 O ATOM 166 CB CYS A 13 -9.169 -9.655 2.100 1.00 0.00 C ATOM 167 SG CYS A 13 -10.657 -8.951 2.878 1.00 0.00 S ATOM 0 H CYS A 13 -7.452 -8.539 -0.137 1.00 0.00 H new ATOM 0 HA CYS A 13 -8.466 -7.664 1.646 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -9.447 -10.096 1.143 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -8.793 -10.464 2.727 1.00 0.00 H new ATOM 172 N LYS A 14 -6.187 -7.648 3.100 1.00 0.00 N ATOM 173 CA LYS A 14 -5.329 -7.436 4.257 1.00 0.00 C ATOM 174 C LYS A 14 -4.468 -6.194 4.071 1.00 0.00 C ATOM 175 O LYS A 14 -3.671 -6.119 3.136 1.00 0.00 O ATOM 176 CB LYS A 14 -4.440 -8.658 4.491 1.00 0.00 C ATOM 177 CG LYS A 14 -4.151 -8.929 5.959 1.00 0.00 C ATOM 178 CD LYS A 14 -5.105 -9.965 6.532 1.00 0.00 C ATOM 179 CE LYS A 14 -6.266 -9.309 7.262 1.00 0.00 C ATOM 180 NZ LYS A 14 -5.848 -8.743 8.575 1.00 0.00 N ATOM 0 H LYS A 14 -5.940 -7.092 2.281 1.00 0.00 H new ATOM 0 HA LYS A 14 -5.966 -7.289 5.129 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -4.920 -9.535 4.056 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -3.497 -8.517 3.964 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -3.124 -9.277 6.071 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -4.236 -8.001 6.525 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -5.488 -10.593 5.728 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -4.565 -10.619 7.217 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -6.684 -8.516 6.641 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -7.057 -10.042 7.418 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -6.692 -8.505 9.135 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -5.278 -9.444 9.090 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -5.283 -7.884 8.419 1.00 0.00 H new ATOM 194 N LEU A 15 -4.627 -5.221 4.967 1.00 0.00 N ATOM 195 CA LEU A 15 -3.853 -3.985 4.896 1.00 0.00 C ATOM 196 C LEU A 15 -2.379 -4.298 4.672 1.00 0.00 C ATOM 197 O LEU A 15 -1.752 -4.989 5.475 1.00 0.00 O ATOM 198 CB LEU A 15 -4.033 -3.164 6.176 1.00 0.00 C ATOM 199 CG LEU A 15 -4.386 -1.692 5.956 1.00 0.00 C ATOM 200 CD1 LEU A 15 -5.806 -1.557 5.430 1.00 0.00 C ATOM 201 CD2 LEU A 15 -4.216 -0.906 7.247 1.00 0.00 C ATOM 0 H LEU A 15 -5.282 -5.265 5.747 1.00 0.00 H new ATOM 0 HA LEU A 15 -4.218 -3.396 4.054 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -4.817 -3.624 6.777 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -3.112 -3.218 6.757 1.00 0.00 H new ATOM 0 HG LEU A 15 -3.705 -1.281 5.211 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -6.040 -0.503 5.279 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -5.895 -2.087 4.482 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -6.503 -1.984 6.151 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -4.471 0.139 7.073 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -4.874 -1.317 8.013 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -3.181 -0.976 7.582 1.00 0.00 H new ATOM 213 N LYS A 16 -1.834 -3.802 3.568 1.00 0.00 N ATOM 214 CA LYS A 16 -0.438 -4.048 3.234 1.00 0.00 C ATOM 215 C LYS A 16 0.478 -3.662 4.397 1.00 0.00 C ATOM 216 O LYS A 16 0.310 -2.602 4.999 1.00 0.00 O ATOM 217 CB LYS A 16 -0.046 -3.271 1.975 1.00 0.00 C ATOM 218 CG LYS A 16 0.089 -4.146 0.739 1.00 0.00 C ATOM 219 CD LYS A 16 1.539 -4.520 0.477 1.00 0.00 C ATOM 220 CE LYS A 16 1.795 -4.755 -1.003 1.00 0.00 C ATOM 221 NZ LYS A 16 3.238 -4.982 -1.288 1.00 0.00 N ATOM 0 H LYS A 16 -2.337 -3.228 2.891 1.00 0.00 H new ATOM 0 HA LYS A 16 -0.319 -5.114 3.042 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -0.794 -2.501 1.785 1.00 0.00 H new ATOM 0 HB3 LYS A 16 0.900 -2.759 2.153 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -0.504 -5.052 0.866 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -0.314 -3.620 -0.126 1.00 0.00 H new ATOM 0 HD2 LYS A 16 2.192 -3.726 0.839 1.00 0.00 H new ATOM 0 HD3 LYS A 16 1.791 -5.420 1.038 1.00 0.00 H new ATOM 0 HE2 LYS A 16 1.219 -5.617 -1.339 1.00 0.00 H new ATOM 0 HE3 LYS A 16 1.443 -3.895 -1.573 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 3.335 -5.564 -2.144 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 3.711 -4.067 -1.436 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 3.678 -5.473 -0.484 1.00 0.00 H new ATOM 235 N PRO A 17 1.461 -4.517 4.731 1.00 0.00 N ATOM 236 CA PRO A 17 2.396 -4.251 5.829 1.00 0.00 C ATOM 237 C PRO A 17 3.217 -2.986 5.600 1.00 0.00 C ATOM 238 O PRO A 17 3.848 -2.825 4.556 1.00 0.00 O ATOM 239 CB PRO A 17 3.308 -5.484 5.841 1.00 0.00 C ATOM 240 CG PRO A 17 3.147 -6.101 4.494 1.00 0.00 C ATOM 241 CD PRO A 17 1.739 -5.803 4.071 1.00 0.00 C ATOM 0 HA PRO A 17 1.873 -4.086 6.771 1.00 0.00 H new ATOM 0 HB2 PRO A 17 4.345 -5.205 6.025 1.00 0.00 H new ATOM 0 HB3 PRO A 17 3.020 -6.179 6.630 1.00 0.00 H new ATOM 0 HG2 PRO A 17 3.864 -5.685 3.786 1.00 0.00 H new ATOM 0 HG3 PRO A 17 3.324 -7.176 4.533 1.00 0.00 H new ATOM 0 HD2 PRO A 17 1.650 -5.728 2.987 1.00 0.00 H new ATOM 0 HD3 PRO A 17 1.047 -6.581 4.394 1.00 0.00 H new ATOM 249 N ALA A 18 3.207 -2.092 6.585 1.00 0.00 N ATOM 250 CA ALA A 18 3.953 -0.841 6.493 1.00 0.00 C ATOM 251 C ALA A 18 5.405 -1.095 6.096 1.00 0.00 C ATOM 252 O ALA A 18 5.956 -2.160 6.374 1.00 0.00 O ATOM 253 CB ALA A 18 3.889 -0.090 7.814 1.00 0.00 C ATOM 0 H ALA A 18 2.690 -2.211 7.456 1.00 0.00 H new ATOM 0 HA ALA A 18 3.493 -0.229 5.717 1.00 0.00 H new ATOM 0 HB1 ALA A 18 4.450 0.841 7.731 1.00 0.00 H new ATOM 0 HB2 ALA A 18 2.850 0.133 8.056 1.00 0.00 H new ATOM 0 HB3 ALA A 18 4.322 -0.705 8.603 1.00 0.00 H new ATOM 259 N GLY A 19 6.016 -0.115 5.440 1.00 0.00 N ATOM 260 CA GLY A 19 7.394 -0.259 5.013 1.00 0.00 C ATOM 261 C GLY A 19 7.538 -1.221 3.850 1.00 0.00 C ATOM 262 O GLY A 19 8.612 -1.779 3.625 1.00 0.00 O ATOM 0 H GLY A 19 5.582 0.775 5.197 1.00 0.00 H new ATOM 0 HA2 GLY A 19 7.787 0.716 4.726 1.00 0.00 H new ATOM 0 HA3 GLY A 19 7.997 -0.612 5.850 1.00 0.00 H new ATOM 266 N THR A 20 6.450 -1.418 3.110 1.00 0.00 N ATOM 267 CA THR A 20 6.456 -2.321 1.966 1.00 0.00 C ATOM 268 C THR A 20 5.862 -1.642 0.734 1.00 0.00 C ATOM 269 O THR A 20 4.695 -1.255 0.731 1.00 0.00 O ATOM 270 CB THR A 20 5.669 -3.592 2.293 1.00 0.00 C ATOM 271 OG1 THR A 20 6.242 -4.263 3.401 1.00 0.00 O ATOM 272 CG2 THR A 20 5.605 -4.575 1.144 1.00 0.00 C ATOM 0 H THR A 20 5.553 -0.964 3.283 1.00 0.00 H new ATOM 0 HA THR A 20 7.490 -2.587 1.747 1.00 0.00 H new ATOM 0 HB THR A 20 4.656 -3.254 2.513 1.00 0.00 H new ATOM 0 HG1 THR A 20 5.715 -4.074 4.206 1.00 0.00 H new ATOM 0 HG21 THR A 20 5.032 -5.452 1.447 1.00 0.00 H new ATOM 0 HG22 THR A 20 5.122 -4.103 0.288 1.00 0.00 H new ATOM 0 HG23 THR A 20 6.615 -4.879 0.868 1.00 0.00 H new ATOM 280 N THR A 21 6.675 -1.510 -0.311 1.00 0.00 N ATOM 281 CA THR A 21 6.240 -0.886 -1.561 1.00 0.00 C ATOM 282 C THR A 21 4.875 -1.411 -1.992 1.00 0.00 C ATOM 283 O THR A 21 4.773 -2.445 -2.652 1.00 0.00 O ATOM 284 CB THR A 21 7.263 -1.155 -2.659 1.00 0.00 C ATOM 285 OG1 THR A 21 6.729 -0.843 -3.934 1.00 0.00 O ATOM 286 CG2 THR A 21 7.719 -2.592 -2.689 1.00 0.00 C ATOM 0 H THR A 21 7.644 -1.828 -0.318 1.00 0.00 H new ATOM 0 HA THR A 21 6.157 0.188 -1.393 1.00 0.00 H new ATOM 0 HB THR A 21 8.117 -0.518 -2.430 1.00 0.00 H new ATOM 0 HG1 THR A 21 7.452 -0.555 -4.530 1.00 0.00 H new ATOM 0 HG21 THR A 21 8.446 -2.726 -3.490 1.00 0.00 H new ATOM 0 HG22 THR A 21 8.179 -2.848 -1.734 1.00 0.00 H new ATOM 0 HG23 THR A 21 6.862 -3.242 -2.865 1.00 0.00 H new ATOM 294 N CYS A 22 3.831 -0.690 -1.610 1.00 0.00 N ATOM 295 CA CYS A 22 2.468 -1.071 -1.947 1.00 0.00 C ATOM 296 C CYS A 22 2.231 -1.008 -3.450 1.00 0.00 C ATOM 297 O CYS A 22 1.546 -1.859 -4.017 1.00 0.00 O ATOM 298 CB CYS A 22 1.480 -0.154 -1.236 1.00 0.00 C ATOM 299 SG CYS A 22 1.549 1.580 -1.786 1.00 0.00 S ATOM 0 H CYS A 22 3.903 0.168 -1.063 1.00 0.00 H new ATOM 0 HA CYS A 22 2.317 -2.099 -1.619 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.470 -0.534 -1.393 1.00 0.00 H new ATOM 0 HB3 CYS A 22 1.672 -0.192 -0.164 1.00 0.00 H new ATOM 304 N TRP A 23 2.788 0.014 -4.086 1.00 0.00 N ATOM 305 CA TRP A 23 2.620 0.197 -5.520 1.00 0.00 C ATOM 306 C TRP A 23 3.712 -0.510 -6.310 1.00 0.00 C ATOM 307 O TRP A 23 3.453 -1.489 -7.010 1.00 0.00 O ATOM 308 CB TRP A 23 2.609 1.687 -5.866 1.00 0.00 C ATOM 309 CG TRP A 23 1.598 2.041 -6.911 1.00 0.00 C ATOM 310 CD1 TRP A 23 0.863 1.173 -7.662 1.00 0.00 C ATOM 311 CD2 TRP A 23 1.211 3.355 -7.324 1.00 0.00 C ATOM 312 NE1 TRP A 23 0.038 1.864 -8.513 1.00 0.00 N ATOM 313 CE2 TRP A 23 0.234 3.206 -8.325 1.00 0.00 C ATOM 314 CE3 TRP A 23 1.594 4.643 -6.943 1.00 0.00 C ATOM 315 CZ2 TRP A 23 -0.363 4.296 -8.949 1.00 0.00 C ATOM 316 CZ3 TRP A 23 1.002 5.725 -7.564 1.00 0.00 C ATOM 317 CH2 TRP A 23 0.032 5.545 -8.557 1.00 0.00 C ATOM 0 H TRP A 23 3.359 0.727 -3.632 1.00 0.00 H new ATOM 0 HA TRP A 23 1.664 -0.247 -5.798 1.00 0.00 H new ATOM 0 HB2 TRP A 23 2.405 2.262 -4.963 1.00 0.00 H new ATOM 0 HB3 TRP A 23 3.600 1.980 -6.214 1.00 0.00 H new ATOM 0 HD1 TRP A 23 0.922 0.097 -7.597 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -0.614 1.447 -9.177 1.00 0.00 H new ATOM 0 HE3 TRP A 23 2.340 4.790 -6.176 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -1.112 4.161 -9.716 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 1.292 6.726 -7.279 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -0.414 6.411 -9.023 1.00 0.00 H new ATOM 328 N LYS A 24 4.929 0.002 -6.206 1.00 0.00 N ATOM 329 CA LYS A 24 6.062 -0.567 -6.925 1.00 0.00 C ATOM 330 C LYS A 24 5.868 -0.407 -8.430 1.00 0.00 C ATOM 331 O LYS A 24 6.357 -1.215 -9.220 1.00 0.00 O ATOM 332 CB LYS A 24 6.233 -2.047 -6.572 1.00 0.00 C ATOM 333 CG LYS A 24 7.686 -2.484 -6.471 1.00 0.00 C ATOM 334 CD LYS A 24 8.121 -3.266 -7.701 1.00 0.00 C ATOM 335 CE LYS A 24 9.536 -2.902 -8.121 1.00 0.00 C ATOM 336 NZ LYS A 24 10.527 -3.196 -7.050 1.00 0.00 N ATOM 0 H LYS A 24 5.159 0.812 -5.630 1.00 0.00 H new ATOM 0 HA LYS A 24 6.963 -0.031 -6.627 1.00 0.00 H new ATOM 0 HB2 LYS A 24 5.736 -2.245 -5.623 1.00 0.00 H new ATOM 0 HB3 LYS A 24 5.732 -2.652 -7.327 1.00 0.00 H new ATOM 0 HG2 LYS A 24 8.323 -1.608 -6.352 1.00 0.00 H new ATOM 0 HG3 LYS A 24 7.821 -3.099 -5.581 1.00 0.00 H new ATOM 0 HD2 LYS A 24 8.066 -4.334 -7.492 1.00 0.00 H new ATOM 0 HD3 LYS A 24 7.434 -3.066 -8.523 1.00 0.00 H new ATOM 0 HE2 LYS A 24 9.801 -3.455 -9.022 1.00 0.00 H new ATOM 0 HE3 LYS A 24 9.578 -1.843 -8.374 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 11.489 -3.062 -7.421 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 10.373 -2.552 -6.248 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 10.412 -4.179 -6.731 1.00 0.00 H new ATOM 350 N THR A 25 5.147 0.643 -8.817 1.00 0.00 N ATOM 351 CA THR A 25 4.878 0.920 -10.225 1.00 0.00 C ATOM 352 C THR A 25 6.175 0.961 -11.031 1.00 0.00 C ATOM 353 O THR A 25 7.237 1.279 -10.497 1.00 0.00 O ATOM 354 CB THR A 25 4.124 2.245 -10.365 1.00 0.00 C ATOM 355 OG1 THR A 25 2.944 2.233 -9.581 1.00 0.00 O ATOM 356 CG2 THR A 25 3.722 2.565 -11.788 1.00 0.00 C ATOM 0 H THR A 25 4.737 1.318 -8.172 1.00 0.00 H new ATOM 0 HA THR A 25 4.258 0.115 -10.621 1.00 0.00 H new ATOM 0 HB THR A 25 4.823 3.009 -10.024 1.00 0.00 H new ATOM 0 HG1 THR A 25 3.156 2.514 -8.666 1.00 0.00 H new ATOM 0 HG21 THR A 25 3.192 3.517 -11.811 1.00 0.00 H new ATOM 0 HG22 THR A 25 4.613 2.630 -12.412 1.00 0.00 H new ATOM 0 HG23 THR A 25 3.070 1.778 -12.168 1.00 0.00 H new ATOM 364 N SER A 26 6.079 0.632 -12.318 1.00 0.00 N ATOM 365 CA SER A 26 7.244 0.624 -13.202 1.00 0.00 C ATOM 366 C SER A 26 8.087 1.884 -13.019 1.00 0.00 C ATOM 367 O SER A 26 9.305 1.860 -13.198 1.00 0.00 O ATOM 368 CB SER A 26 6.800 0.504 -14.661 1.00 0.00 C ATOM 369 OG SER A 26 5.585 1.199 -14.883 1.00 0.00 O ATOM 0 H SER A 26 5.205 0.367 -12.773 1.00 0.00 H new ATOM 0 HA SER A 26 7.857 -0.238 -12.939 1.00 0.00 H new ATOM 0 HB2 SER A 26 7.576 0.903 -15.314 1.00 0.00 H new ATOM 0 HB3 SER A 26 6.674 -0.547 -14.921 1.00 0.00 H new ATOM 0 HG SER A 26 5.323 1.109 -15.823 1.00 0.00 H new ATOM 375 N VAL A 27 7.430 2.980 -12.658 1.00 0.00 N ATOM 376 CA VAL A 27 8.117 4.248 -12.446 1.00 0.00 C ATOM 377 C VAL A 27 7.550 4.979 -11.233 1.00 0.00 C ATOM 378 O VAL A 27 7.583 6.207 -11.165 1.00 0.00 O ATOM 379 CB VAL A 27 8.005 5.161 -13.684 1.00 0.00 C ATOM 380 CG1 VAL A 27 6.559 5.571 -13.923 1.00 0.00 C ATOM 381 CG2 VAL A 27 8.894 6.386 -13.526 1.00 0.00 C ATOM 0 H VAL A 27 6.422 3.016 -12.506 1.00 0.00 H new ATOM 0 HA VAL A 27 9.168 4.017 -12.270 1.00 0.00 H new ATOM 0 HB VAL A 27 8.346 4.601 -14.555 1.00 0.00 H new ATOM 0 HG11 VAL A 27 6.504 6.215 -14.801 1.00 0.00 H new ATOM 0 HG12 VAL A 27 5.951 4.681 -14.086 1.00 0.00 H new ATOM 0 HG13 VAL A 27 6.185 6.111 -13.053 1.00 0.00 H new ATOM 0 HG21 VAL A 27 8.802 7.019 -14.409 1.00 0.00 H new ATOM 0 HG22 VAL A 27 8.586 6.947 -12.644 1.00 0.00 H new ATOM 0 HG23 VAL A 27 9.931 6.071 -13.412 1.00 0.00 H new ATOM 391 N SER A 28 7.022 4.219 -10.280 1.00 0.00 N ATOM 392 CA SER A 28 6.444 4.808 -9.080 1.00 0.00 C ATOM 393 C SER A 28 6.283 3.772 -7.971 1.00 0.00 C ATOM 394 O SER A 28 5.246 3.118 -7.864 1.00 0.00 O ATOM 395 CB SER A 28 5.088 5.443 -9.405 1.00 0.00 C ATOM 396 OG SER A 28 4.698 5.167 -10.739 1.00 0.00 O ATOM 0 H SER A 28 6.983 3.200 -10.315 1.00 0.00 H new ATOM 0 HA SER A 28 7.128 5.578 -8.724 1.00 0.00 H new ATOM 0 HB2 SER A 28 4.332 5.064 -8.717 1.00 0.00 H new ATOM 0 HB3 SER A 28 5.144 6.521 -9.256 1.00 0.00 H new ATOM 0 HG SER A 28 3.829 5.583 -10.918 1.00 0.00 H new ATOM 402 N SER A 29 7.310 3.640 -7.138 1.00 0.00 N ATOM 403 CA SER A 29 7.275 2.699 -6.024 1.00 0.00 C ATOM 404 C SER A 29 6.963 3.440 -4.729 1.00 0.00 C ATOM 405 O SER A 29 7.652 4.393 -4.370 1.00 0.00 O ATOM 406 CB SER A 29 8.609 1.961 -5.902 1.00 0.00 C ATOM 407 OG SER A 29 9.701 2.850 -6.060 1.00 0.00 O ATOM 0 H SER A 29 8.177 4.173 -7.213 1.00 0.00 H new ATOM 0 HA SER A 29 6.492 1.964 -6.212 1.00 0.00 H new ATOM 0 HB2 SER A 29 8.671 1.474 -4.929 1.00 0.00 H new ATOM 0 HB3 SER A 29 8.664 1.176 -6.656 1.00 0.00 H new ATOM 0 HG SER A 29 9.487 3.709 -5.640 1.00 0.00 H new ATOM 413 N HIS A 30 5.907 3.015 -4.044 1.00 0.00 N ATOM 414 CA HIS A 30 5.495 3.663 -2.804 1.00 0.00 C ATOM 415 C HIS A 30 5.270 2.645 -1.690 1.00 0.00 C ATOM 416 O HIS A 30 4.468 1.725 -1.829 1.00 0.00 O ATOM 417 CB HIS A 30 4.222 4.476 -3.047 1.00 0.00 C ATOM 418 CG HIS A 30 4.312 5.363 -4.252 1.00 0.00 C ATOM 419 ND1 HIS A 30 4.047 6.716 -4.222 1.00 0.00 N ATOM 420 CD2 HIS A 30 4.650 5.079 -5.531 1.00 0.00 C ATOM 421 CE1 HIS A 30 4.221 7.223 -5.432 1.00 0.00 C ATOM 422 NE2 HIS A 30 4.587 6.250 -6.242 1.00 0.00 N ATOM 0 H HIS A 30 5.323 2.228 -4.325 1.00 0.00 H new ATOM 0 HA HIS A 30 6.296 4.329 -2.484 1.00 0.00 H new ATOM 0 HB2 HIS A 30 3.380 3.794 -3.167 1.00 0.00 H new ATOM 0 HB3 HIS A 30 4.015 5.087 -2.168 1.00 0.00 H new ATOM 0 HD1 HIS A 30 3.762 7.243 -3.397 1.00 0.00 H new ATOM 0 HD2 HIS A 30 4.920 4.108 -5.920 1.00 0.00 H new ATOM 0 HE1 HIS A 30 4.086 8.258 -5.709 1.00 0.00 H new ATOM 431 N TYR A 31 5.989 2.822 -0.585 1.00 0.00 N ATOM 432 CA TYR A 31 5.880 1.925 0.561 1.00 0.00 C ATOM 433 C TYR A 31 4.575 2.147 1.317 1.00 0.00 C ATOM 434 O TYR A 31 4.205 3.283 1.612 1.00 0.00 O ATOM 435 CB TYR A 31 7.063 2.135 1.507 1.00 0.00 C ATOM 436 CG TYR A 31 8.322 1.418 1.077 1.00 0.00 C ATOM 437 CD1 TYR A 31 8.720 1.408 -0.254 1.00 0.00 C ATOM 438 CD2 TYR A 31 9.112 0.750 2.003 1.00 0.00 C ATOM 439 CE1 TYR A 31 9.871 0.753 -0.649 1.00 0.00 C ATOM 440 CE2 TYR A 31 10.263 0.093 1.617 1.00 0.00 C ATOM 441 CZ TYR A 31 10.638 0.096 0.290 1.00 0.00 C ATOM 442 OH TYR A 31 11.785 -0.557 -0.099 1.00 0.00 O ATOM 0 H TYR A 31 6.657 3.583 -0.459 1.00 0.00 H new ATOM 0 HA TYR A 31 5.889 0.902 0.186 1.00 0.00 H new ATOM 0 HB2 TYR A 31 7.271 3.202 1.582 1.00 0.00 H new ATOM 0 HB3 TYR A 31 6.784 1.794 2.504 1.00 0.00 H new ATOM 0 HD1 TYR A 31 8.120 1.920 -0.992 1.00 0.00 H new ATOM 0 HD2 TYR A 31 8.821 0.744 3.043 1.00 0.00 H new ATOM 0 HE1 TYR A 31 10.168 0.756 -1.687 1.00 0.00 H new ATOM 0 HE2 TYR A 31 10.867 -0.421 2.350 1.00 0.00 H new ATOM 0 HH TYR A 31 12.209 -0.967 0.683 1.00 0.00 H new ATOM 452 N CYS A 32 3.888 1.055 1.640 1.00 0.00 N ATOM 453 CA CYS A 32 2.632 1.142 2.377 1.00 0.00 C ATOM 454 C CYS A 32 2.890 1.609 3.803 1.00 0.00 C ATOM 455 O CYS A 32 3.977 1.409 4.344 1.00 0.00 O ATOM 456 CB CYS A 32 1.921 -0.215 2.395 1.00 0.00 C ATOM 457 SG CYS A 32 0.098 -0.108 2.427 1.00 0.00 S ATOM 0 H CYS A 32 4.178 0.106 1.405 1.00 0.00 H new ATOM 0 HA CYS A 32 1.990 1.866 1.875 1.00 0.00 H new ATOM 0 HB2 CYS A 32 2.225 -0.783 1.515 1.00 0.00 H new ATOM 0 HB3 CYS A 32 2.256 -0.776 3.268 1.00 0.00 H new ATOM 462 N THR A 33 1.886 2.229 4.408 1.00 0.00 N ATOM 463 CA THR A 33 2.009 2.718 5.774 1.00 0.00 C ATOM 464 C THR A 33 1.259 1.810 6.744 1.00 0.00 C ATOM 465 O THR A 33 1.019 2.181 7.893 1.00 0.00 O ATOM 466 CB THR A 33 1.473 4.147 5.877 1.00 0.00 C ATOM 467 OG1 THR A 33 0.091 4.187 5.569 1.00 0.00 O ATOM 468 CG2 THR A 33 2.177 5.118 4.954 1.00 0.00 C ATOM 0 H THR A 33 0.979 2.405 3.975 1.00 0.00 H new ATOM 0 HA THR A 33 3.066 2.714 6.042 1.00 0.00 H new ATOM 0 HB THR A 33 1.657 4.451 6.907 1.00 0.00 H new ATOM 0 HG1 THR A 33 -0.234 5.109 5.642 1.00 0.00 H new ATOM 0 HG21 THR A 33 1.749 6.113 5.077 1.00 0.00 H new ATOM 0 HG22 THR A 33 3.239 5.147 5.198 1.00 0.00 H new ATOM 0 HG23 THR A 33 2.051 4.794 3.921 1.00 0.00 H new ATOM 476 N GLY A 34 0.890 0.617 6.273 1.00 0.00 N ATOM 477 CA GLY A 34 0.168 -0.326 7.112 1.00 0.00 C ATOM 478 C GLY A 34 -0.950 0.327 7.903 1.00 0.00 C ATOM 479 O GLY A 34 -1.285 -0.116 9.002 1.00 0.00 O ATOM 0 H GLY A 34 1.079 0.289 5.326 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -0.249 -1.116 6.487 1.00 0.00 H new ATOM 0 HA3 GLY A 34 0.866 -0.800 7.802 1.00 0.00 H new ATOM 483 N ARG A 35 -1.523 1.390 7.346 1.00 0.00 N ATOM 484 CA ARG A 35 -2.602 2.112 8.012 1.00 0.00 C ATOM 485 C ARG A 35 -3.881 2.101 7.178 1.00 0.00 C ATOM 486 O ARG A 35 -4.983 2.171 7.723 1.00 0.00 O ATOM 487 CB ARG A 35 -2.178 3.554 8.292 1.00 0.00 C ATOM 488 CG ARG A 35 -1.272 3.697 9.504 1.00 0.00 C ATOM 489 CD ARG A 35 -0.569 5.045 9.518 1.00 0.00 C ATOM 490 NE ARG A 35 -1.345 6.060 10.226 1.00 0.00 N ATOM 491 CZ ARG A 35 -0.900 7.288 10.483 1.00 0.00 C ATOM 492 NH1 ARG A 35 0.314 7.657 10.092 1.00 0.00 N ATOM 493 NH2 ARG A 35 -1.670 8.150 11.133 1.00 0.00 N ATOM 0 H ARG A 35 -1.259 1.770 6.437 1.00 0.00 H new ATOM 0 HA ARG A 35 -2.808 1.605 8.954 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -1.664 3.949 7.416 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -3.069 4.164 8.441 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -1.860 3.583 10.415 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -0.530 2.899 9.501 1.00 0.00 H new ATOM 0 HD2 ARG A 35 0.407 4.940 9.991 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -0.393 5.373 8.493 1.00 0.00 H new ATOM 0 HE ARG A 35 -2.283 5.813 10.542 1.00 0.00 H new ATOM 0 HH11 ARG A 35 0.911 6.998 9.592 1.00 0.00 H new ATOM 0 HH12 ARG A 35 0.650 8.599 10.292 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -2.603 7.872 11.436 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -1.329 9.091 11.330 1.00 0.00 H new ATOM 507 N SER A 36 -3.736 2.020 5.858 1.00 0.00 N ATOM 508 CA SER A 36 -4.895 2.009 4.971 1.00 0.00 C ATOM 509 C SER A 36 -4.527 1.499 3.582 1.00 0.00 C ATOM 510 O SER A 36 -3.359 1.242 3.291 1.00 0.00 O ATOM 511 CB SER A 36 -5.494 3.412 4.866 1.00 0.00 C ATOM 512 OG SER A 36 -6.591 3.433 3.970 1.00 0.00 O ATOM 0 H SER A 36 -2.836 1.961 5.382 1.00 0.00 H new ATOM 0 HA SER A 36 -5.634 1.331 5.398 1.00 0.00 H new ATOM 0 HB2 SER A 36 -5.819 3.747 5.851 1.00 0.00 H new ATOM 0 HB3 SER A 36 -4.730 4.112 4.527 1.00 0.00 H new ATOM 0 HG SER A 36 -6.957 4.341 3.922 1.00 0.00 H new ATOM 518 N CYS A 37 -5.538 1.355 2.731 1.00 0.00 N ATOM 519 CA CYS A 37 -5.338 0.876 1.367 1.00 0.00 C ATOM 520 C CYS A 37 -4.862 1.999 0.445 1.00 0.00 C ATOM 521 O CYS A 37 -4.548 1.760 -0.721 1.00 0.00 O ATOM 522 CB CYS A 37 -6.636 0.279 0.822 1.00 0.00 C ATOM 523 SG CYS A 37 -6.955 -1.431 1.362 1.00 0.00 S ATOM 0 H CYS A 37 -6.509 1.564 2.963 1.00 0.00 H new ATOM 0 HA CYS A 37 -4.566 0.107 1.395 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -7.470 0.908 1.132 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -6.605 0.305 -0.267 1.00 0.00 H new ATOM 528 N GLU A 38 -4.814 3.222 0.967 1.00 0.00 N ATOM 529 CA GLU A 38 -4.379 4.369 0.179 1.00 0.00 C ATOM 530 C GLU A 38 -2.857 4.471 0.158 1.00 0.00 C ATOM 531 O GLU A 38 -2.219 4.590 1.204 1.00 0.00 O ATOM 532 CB GLU A 38 -4.980 5.658 0.742 1.00 0.00 C ATOM 533 CG GLU A 38 -4.604 6.901 -0.049 1.00 0.00 C ATOM 534 CD GLU A 38 -3.528 7.723 0.634 1.00 0.00 C ATOM 535 OE1 GLU A 38 -2.625 7.122 1.253 1.00 0.00 O ATOM 536 OE2 GLU A 38 -3.588 8.967 0.548 1.00 0.00 O ATOM 0 H GLU A 38 -5.070 3.443 1.929 1.00 0.00 H new ATOM 0 HA GLU A 38 -4.729 4.229 -0.844 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -6.066 5.565 0.761 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -4.652 5.781 1.774 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -4.257 6.606 -1.039 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -5.491 7.518 -0.193 1.00 0.00 H new ATOM 543 N CYS A 39 -2.281 4.424 -1.039 1.00 0.00 N ATOM 544 CA CYS A 39 -0.833 4.513 -1.193 1.00 0.00 C ATOM 545 C CYS A 39 -0.379 5.971 -1.228 1.00 0.00 C ATOM 546 O CYS A 39 -1.057 6.826 -1.798 1.00 0.00 O ATOM 547 CB CYS A 39 -0.388 3.795 -2.470 1.00 0.00 C ATOM 548 SG CYS A 39 -0.363 1.982 -2.330 1.00 0.00 S ATOM 0 H CYS A 39 -2.794 4.325 -1.915 1.00 0.00 H new ATOM 0 HA CYS A 39 -0.370 4.027 -0.334 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -1.056 4.077 -3.284 1.00 0.00 H new ATOM 0 HB3 CYS A 39 0.609 4.142 -2.741 1.00 0.00 H new ATOM 553 N PRO A 40 0.778 6.277 -0.614 1.00 0.00 N ATOM 554 CA PRO A 40 1.316 7.641 -0.579 1.00 0.00 C ATOM 555 C PRO A 40 1.832 8.096 -1.939 1.00 0.00 C ATOM 556 O PRO A 40 1.905 7.308 -2.882 1.00 0.00 O ATOM 557 CB PRO A 40 2.466 7.543 0.424 1.00 0.00 C ATOM 558 CG PRO A 40 2.897 6.118 0.367 1.00 0.00 C ATOM 559 CD PRO A 40 1.652 5.320 0.092 1.00 0.00 C ATOM 0 HA PRO A 40 0.555 8.372 -0.305 1.00 0.00 H new ATOM 0 HB2 PRO A 40 3.282 8.215 0.158 1.00 0.00 H new ATOM 0 HB3 PRO A 40 2.141 7.819 1.427 1.00 0.00 H new ATOM 0 HG2 PRO A 40 3.639 5.966 -0.417 1.00 0.00 H new ATOM 0 HG3 PRO A 40 3.358 5.812 1.306 1.00 0.00 H new ATOM 0 HD2 PRO A 40 1.864 4.443 -0.520 1.00 0.00 H new ATOM 0 HD3 PRO A 40 1.193 4.962 1.014 1.00 0.00 H new ATOM 567 N SER A 41 2.191 9.372 -2.033 1.00 0.00 N ATOM 568 CA SER A 41 2.702 9.933 -3.278 1.00 0.00 C ATOM 569 C SER A 41 4.221 10.074 -3.231 1.00 0.00 C ATOM 570 O SER A 41 4.794 10.935 -3.898 1.00 0.00 O ATOM 571 CB SER A 41 2.060 11.294 -3.551 1.00 0.00 C ATOM 572 OG SER A 41 0.797 11.399 -2.916 1.00 0.00 O ATOM 0 H SER A 41 2.137 10.037 -1.262 1.00 0.00 H new ATOM 0 HA SER A 41 2.444 9.249 -4.087 1.00 0.00 H new ATOM 0 HB2 SER A 41 2.717 12.087 -3.194 1.00 0.00 H new ATOM 0 HB3 SER A 41 1.943 11.436 -4.625 1.00 0.00 H new ATOM 0 HG SER A 41 0.408 12.279 -3.104 1.00 0.00 H new ATOM 578 N TYR A 42 4.866 9.224 -2.439 1.00 0.00 N ATOM 579 CA TYR A 42 6.318 9.254 -2.308 1.00 0.00 C ATOM 580 C TYR A 42 6.856 7.874 -1.929 1.00 0.00 C ATOM 581 O TYR A 42 6.240 7.155 -1.143 1.00 0.00 O ATOM 582 CB TYR A 42 6.737 10.288 -1.259 1.00 0.00 C ATOM 583 CG TYR A 42 6.374 9.902 0.158 1.00 0.00 C ATOM 584 CD1 TYR A 42 7.123 8.962 0.854 1.00 0.00 C ATOM 585 CD2 TYR A 42 5.283 10.478 0.798 1.00 0.00 C ATOM 586 CE1 TYR A 42 6.796 8.606 2.148 1.00 0.00 C ATOM 587 CE2 TYR A 42 4.950 10.127 2.093 1.00 0.00 C ATOM 588 CZ TYR A 42 5.709 9.191 2.763 1.00 0.00 C ATOM 589 OH TYR A 42 5.380 8.840 4.052 1.00 0.00 O ATOM 0 H TYR A 42 4.406 8.506 -1.879 1.00 0.00 H new ATOM 0 HA TYR A 42 6.741 9.537 -3.272 1.00 0.00 H new ATOM 0 HB2 TYR A 42 7.815 10.437 -1.320 1.00 0.00 H new ATOM 0 HB3 TYR A 42 6.269 11.243 -1.497 1.00 0.00 H new ATOM 0 HD1 TYR A 42 7.975 8.502 0.376 1.00 0.00 H new ATOM 0 HD2 TYR A 42 4.686 11.211 0.276 1.00 0.00 H new ATOM 0 HE1 TYR A 42 7.389 7.873 2.675 1.00 0.00 H new ATOM 0 HE2 TYR A 42 4.100 10.584 2.577 1.00 0.00 H new ATOM 0 HH TYR A 42 4.590 9.345 4.337 1.00 0.00 H new ATOM 599 N PRO A 43 8.016 7.484 -2.487 1.00 0.00 N ATOM 600 CA PRO A 43 8.626 6.182 -2.202 1.00 0.00 C ATOM 601 C PRO A 43 9.096 6.061 -0.751 1.00 0.00 C ATOM 602 O PRO A 43 8.360 5.569 0.105 1.00 0.00 O ATOM 603 CB PRO A 43 9.807 6.114 -3.178 1.00 0.00 C ATOM 604 CG PRO A 43 10.122 7.535 -3.500 1.00 0.00 C ATOM 605 CD PRO A 43 8.817 8.277 -3.439 1.00 0.00 C ATOM 0 HA PRO A 43 7.918 5.363 -2.328 1.00 0.00 H new ATOM 0 HB2 PRO A 43 10.663 5.612 -2.727 1.00 0.00 H new ATOM 0 HB3 PRO A 43 9.546 5.554 -4.076 1.00 0.00 H new ATOM 0 HG2 PRO A 43 10.837 7.946 -2.788 1.00 0.00 H new ATOM 0 HG3 PRO A 43 10.572 7.620 -4.489 1.00 0.00 H new ATOM 0 HD2 PRO A 43 8.953 9.302 -3.093 1.00 0.00 H new ATOM 0 HD3 PRO A 43 8.340 8.332 -4.417 1.00 0.00 H new ATOM 613 N GLY A 44 10.319 6.508 -0.475 1.00 0.00 N ATOM 614 CA GLY A 44 10.847 6.433 0.875 1.00 0.00 C ATOM 615 C GLY A 44 11.612 7.681 1.268 1.00 0.00 C ATOM 616 O GLY A 44 11.041 8.769 1.342 1.00 0.00 O ATOM 0 H GLY A 44 10.952 6.920 -1.161 1.00 0.00 H new ATOM 0 HA2 GLY A 44 10.026 6.278 1.575 1.00 0.00 H new ATOM 0 HA3 GLY A 44 11.504 5.567 0.958 1.00 0.00 H new ATOM 620 N ASN A 45 12.908 7.524 1.521 1.00 0.00 N ATOM 621 CA ASN A 45 13.757 8.645 1.910 1.00 0.00 C ATOM 622 C ASN A 45 13.318 9.221 3.254 1.00 0.00 C ATOM 623 O ASN A 45 13.926 8.942 4.287 1.00 0.00 O ATOM 624 CB ASN A 45 13.726 9.735 0.835 1.00 0.00 C ATOM 625 CG ASN A 45 14.874 9.611 -0.146 1.00 0.00 C ATOM 626 OD1 ASN A 45 16.023 9.905 0.184 1.00 0.00 O ATOM 627 ND2 ASN A 45 14.569 9.175 -1.363 1.00 0.00 N ATOM 0 H ASN A 45 13.394 6.629 1.463 1.00 0.00 H new ATOM 0 HA ASN A 45 14.778 8.277 2.011 1.00 0.00 H new ATOM 0 HB2 ASN A 45 12.782 9.681 0.294 1.00 0.00 H new ATOM 0 HB3 ASN A 45 13.764 10.714 1.313 1.00 0.00 H new ATOM 0 HD21 ASN A 45 15.301 9.073 -2.066 1.00 0.00 H new ATOM 0 HD22 ASN A 45 13.603 8.942 -1.594 1.00 0.00 H new ATOM 634 N GLY A 46 12.261 10.027 3.232 1.00 0.00 N ATOM 635 CA GLY A 46 11.762 10.628 4.455 1.00 0.00 C ATOM 636 C GLY A 46 10.785 9.729 5.187 1.00 0.00 C ATOM 637 O GLY A 46 10.599 8.574 4.749 1.00 0.00 O ATOM 638 OXT GLY A 46 10.207 10.179 6.198 1.00 0.00 O ATOM 0 H GLY A 46 11.742 10.274 2.390 1.00 0.00 H new ATOM 0 HA2 GLY A 46 12.601 10.858 5.112 1.00 0.00 H new ATOM 0 HA3 GLY A 46 11.274 11.573 4.219 1.00 0.00 H new TER 642 GLY A 46