USER MOD reduce.3.24.130724 H: found=0, std=0, add=308, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 302 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 29 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 31 TYR OH : rot 180:sc= 0 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= -0.142 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= -0.403 K(o=-0.4,f=-3.4!) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 159:sc= -0.36 (180deg=-1.02) USER MOD Single : A 20 THR OG1 : rot -150:sc= 0 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0.0115 USER MOD Single : A 25 THR OG1 : rot 180:sc= -0.42 USER MOD Single : A 26 SER OG : rot -48:sc= 1.15 USER MOD Single : A 28 SER OG : rot 180:sc= 0.104 USER MOD Single : A 30 HIS : no HD1:sc= -0.241 X(o=-0.24,f=-0.028) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 70:sc= 0.507 USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD Single : A 45 ASN : amide:sc= -0.0181 K(o=-0.018,f=-1.2) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 5.448 13.686 -3.340 1.00 0.00 N ATOM 2 CA ALA A 1 6.263 12.863 -2.409 1.00 0.00 C ATOM 3 C ALA A 1 7.676 12.666 -2.947 1.00 0.00 C ATOM 4 O ALA A 1 7.870 12.072 -4.008 1.00 0.00 O ATOM 5 CB ALA A 1 5.596 11.516 -2.174 1.00 0.00 C ATOM 0 H1 ALA A 1 4.491 13.805 -2.951 1.00 0.00 H new ATOM 0 H2 ALA A 1 5.892 14.619 -3.458 1.00 0.00 H new ATOM 0 H3 ALA A 1 5.390 13.211 -4.263 1.00 0.00 H new ATOM 0 HA ALA A 1 6.332 13.393 -1.459 1.00 0.00 H new ATOM 0 HB1 ALA A 1 6.204 10.923 -1.490 1.00 0.00 H new ATOM 0 HB2 ALA A 1 4.608 11.670 -1.741 1.00 0.00 H new ATOM 0 HB3 ALA A 1 5.498 10.988 -3.123 1.00 0.00 H new ATOM 13 N MET A 2 8.660 13.169 -2.209 1.00 0.00 N ATOM 14 CA MET A 2 10.057 13.048 -2.613 1.00 0.00 C ATOM 15 C MET A 2 10.573 11.634 -2.369 1.00 0.00 C ATOM 16 O MET A 2 9.817 10.746 -1.975 1.00 0.00 O ATOM 17 CB MET A 2 10.918 14.057 -1.851 1.00 0.00 C ATOM 18 CG MET A 2 12.049 14.642 -2.683 1.00 0.00 C ATOM 19 SD MET A 2 12.364 16.376 -2.304 1.00 0.00 S ATOM 20 CE MET A 2 11.761 17.163 -3.796 1.00 0.00 C ATOM 0 H MET A 2 8.517 13.664 -1.329 1.00 0.00 H new ATOM 0 HA MET A 2 10.121 13.259 -3.680 1.00 0.00 H new ATOM 0 HB2 MET A 2 10.283 14.868 -1.495 1.00 0.00 H new ATOM 0 HB3 MET A 2 11.339 13.571 -0.971 1.00 0.00 H new ATOM 0 HG2 MET A 2 12.958 14.065 -2.510 1.00 0.00 H new ATOM 0 HG3 MET A 2 11.805 14.544 -3.741 1.00 0.00 H new ATOM 0 HE1 MET A 2 11.888 18.243 -3.715 1.00 0.00 H new ATOM 0 HE2 MET A 2 12.323 16.795 -4.654 1.00 0.00 H new ATOM 0 HE3 MET A 2 10.704 16.931 -3.928 1.00 0.00 H new ATOM 30 N ASP A 3 11.865 11.432 -2.605 1.00 0.00 N ATOM 31 CA ASP A 3 12.483 10.126 -2.410 1.00 0.00 C ATOM 32 C ASP A 3 11.835 9.078 -3.309 1.00 0.00 C ATOM 33 O ASP A 3 10.744 9.290 -3.840 1.00 0.00 O ATOM 34 CB ASP A 3 12.370 9.698 -0.946 1.00 0.00 C ATOM 35 CG ASP A 3 13.560 8.876 -0.490 1.00 0.00 C ATOM 36 OD1 ASP A 3 13.553 7.647 -0.716 1.00 0.00 O ATOM 37 OD2 ASP A 3 14.497 9.461 0.092 1.00 0.00 O ATOM 0 H ASP A 3 12.504 12.156 -2.932 1.00 0.00 H new ATOM 0 HA ASP A 3 13.537 10.207 -2.677 1.00 0.00 H new ATOM 0 HB2 ASP A 3 12.282 10.584 -0.317 1.00 0.00 H new ATOM 0 HB3 ASP A 3 11.457 9.118 -0.809 1.00 0.00 H new ATOM 42 N CYS A 4 12.514 7.948 -3.477 1.00 0.00 N ATOM 43 CA CYS A 4 12.004 6.867 -4.312 1.00 0.00 C ATOM 44 C CYS A 4 10.731 6.273 -3.717 1.00 0.00 C ATOM 45 O CYS A 4 9.852 5.809 -4.443 1.00 0.00 O ATOM 46 CB CYS A 4 13.063 5.775 -4.472 1.00 0.00 C ATOM 47 SG CYS A 4 12.539 4.377 -5.517 1.00 0.00 S ATOM 0 H CYS A 4 13.419 7.757 -3.046 1.00 0.00 H new ATOM 0 HA CYS A 4 11.767 7.280 -5.292 1.00 0.00 H new ATOM 0 HB2 CYS A 4 13.963 6.217 -4.900 1.00 0.00 H new ATOM 0 HB3 CYS A 4 13.331 5.397 -3.486 1.00 0.00 H new ATOM 52 N THR A 5 10.639 6.292 -2.391 1.00 0.00 N ATOM 53 CA THR A 5 9.473 5.756 -1.698 1.00 0.00 C ATOM 54 C THR A 5 9.300 4.269 -1.995 1.00 0.00 C ATOM 55 O THR A 5 8.432 3.878 -2.776 1.00 0.00 O ATOM 56 CB THR A 5 8.214 6.522 -2.107 1.00 0.00 C ATOM 57 OG1 THR A 5 8.544 7.822 -2.563 1.00 0.00 O ATOM 58 CG2 THR A 5 7.212 6.670 -0.983 1.00 0.00 C ATOM 0 H THR A 5 11.358 6.673 -1.775 1.00 0.00 H new ATOM 0 HA THR A 5 9.630 5.877 -0.626 1.00 0.00 H new ATOM 0 HB THR A 5 7.760 5.929 -2.901 1.00 0.00 H new ATOM 0 HG1 THR A 5 7.726 8.296 -2.821 1.00 0.00 H new ATOM 0 HG21 THR A 5 6.343 7.223 -1.341 1.00 0.00 H new ATOM 0 HG22 THR A 5 6.899 5.683 -0.642 1.00 0.00 H new ATOM 0 HG23 THR A 5 7.671 7.211 -0.155 1.00 0.00 H new ATOM 66 N THR A 6 10.132 3.445 -1.367 1.00 0.00 N ATOM 67 CA THR A 6 10.072 2.002 -1.563 1.00 0.00 C ATOM 68 C THR A 6 9.147 1.352 -0.539 1.00 0.00 C ATOM 69 O THR A 6 9.015 1.833 0.587 1.00 0.00 O ATOM 70 CB THR A 6 11.471 1.393 -1.462 1.00 0.00 C ATOM 71 OG1 THR A 6 12.461 2.358 -1.773 1.00 0.00 O ATOM 72 CG2 THR A 6 11.678 0.210 -2.383 1.00 0.00 C ATOM 0 H THR A 6 10.856 3.752 -0.718 1.00 0.00 H new ATOM 0 HA THR A 6 9.672 1.813 -2.559 1.00 0.00 H new ATOM 0 HB THR A 6 11.563 1.050 -0.431 1.00 0.00 H new ATOM 0 HG1 THR A 6 13.349 1.950 -1.701 1.00 0.00 H new ATOM 0 HG21 THR A 6 12.691 -0.173 -2.261 1.00 0.00 H new ATOM 0 HG22 THR A 6 10.961 -0.573 -2.136 1.00 0.00 H new ATOM 0 HG23 THR A 6 11.531 0.523 -3.417 1.00 0.00 H new ATOM 80 N GLY A 7 8.508 0.257 -0.937 1.00 0.00 N ATOM 81 CA GLY A 7 7.604 -0.440 -0.041 1.00 0.00 C ATOM 82 C GLY A 7 6.813 -1.529 -0.744 1.00 0.00 C ATOM 83 O GLY A 7 6.671 -1.503 -1.967 1.00 0.00 O ATOM 0 H GLY A 7 8.600 -0.160 -1.863 1.00 0.00 H new ATOM 0 HA2 GLY A 7 8.175 -0.880 0.776 1.00 0.00 H new ATOM 0 HA3 GLY A 7 6.913 0.277 0.403 1.00 0.00 H new ATOM 87 N PRO A 8 6.283 -2.508 0.008 1.00 0.00 N ATOM 88 CA PRO A 8 5.502 -3.610 -0.563 1.00 0.00 C ATOM 89 C PRO A 8 4.344 -3.116 -1.424 1.00 0.00 C ATOM 90 O PRO A 8 3.895 -3.811 -2.336 1.00 0.00 O ATOM 91 CB PRO A 8 4.972 -4.351 0.668 1.00 0.00 C ATOM 92 CG PRO A 8 5.932 -4.016 1.756 1.00 0.00 C ATOM 93 CD PRO A 8 6.404 -2.617 1.474 1.00 0.00 C ATOM 0 HA PRO A 8 6.105 -4.232 -1.225 1.00 0.00 H new ATOM 0 HB2 PRO A 8 3.961 -4.029 0.919 1.00 0.00 H new ATOM 0 HB3 PRO A 8 4.930 -5.426 0.495 1.00 0.00 H new ATOM 0 HG2 PRO A 8 5.452 -4.077 2.733 1.00 0.00 H new ATOM 0 HG3 PRO A 8 6.768 -4.715 1.768 1.00 0.00 H new ATOM 0 HD2 PRO A 8 5.791 -1.875 1.985 1.00 0.00 H new ATOM 0 HD3 PRO A 8 7.431 -2.464 1.805 1.00 0.00 H new ATOM 101 N CYS A 9 3.862 -1.912 -1.129 1.00 0.00 N ATOM 102 CA CYS A 9 2.755 -1.328 -1.877 1.00 0.00 C ATOM 103 C CYS A 9 3.205 -0.897 -3.270 1.00 0.00 C ATOM 104 O CYS A 9 2.680 -1.371 -4.277 1.00 0.00 O ATOM 105 CB CYS A 9 2.178 -0.129 -1.122 1.00 0.00 C ATOM 106 SG CYS A 9 0.657 0.552 -1.859 1.00 0.00 S ATOM 0 H CYS A 9 4.221 -1.323 -0.378 1.00 0.00 H new ATOM 0 HA CYS A 9 1.982 -2.089 -1.984 1.00 0.00 H new ATOM 0 HB2 CYS A 9 1.969 -0.426 -0.094 1.00 0.00 H new ATOM 0 HB3 CYS A 9 2.932 0.657 -1.079 1.00 0.00 H new ATOM 111 N CYS A 10 4.180 0.005 -3.318 1.00 0.00 N ATOM 112 CA CYS A 10 4.701 0.501 -4.586 1.00 0.00 C ATOM 113 C CYS A 10 5.258 -0.641 -5.430 1.00 0.00 C ATOM 114 O CYS A 10 5.691 -1.664 -4.901 1.00 0.00 O ATOM 115 CB CYS A 10 5.791 1.547 -4.340 1.00 0.00 C ATOM 116 SG CYS A 10 5.342 2.816 -3.113 1.00 0.00 S ATOM 0 H CYS A 10 4.625 0.407 -2.493 1.00 0.00 H new ATOM 0 HA CYS A 10 3.879 0.964 -5.131 1.00 0.00 H new ATOM 0 HB2 CYS A 10 6.697 1.040 -4.008 1.00 0.00 H new ATOM 0 HB3 CYS A 10 6.028 2.038 -5.284 1.00 0.00 H new ATOM 121 N ARG A 11 5.242 -0.459 -6.747 1.00 0.00 N ATOM 122 CA ARG A 11 5.745 -1.474 -7.665 1.00 0.00 C ATOM 123 C ARG A 11 7.172 -1.157 -8.100 1.00 0.00 C ATOM 124 O ARG A 11 8.118 -1.840 -7.709 1.00 0.00 O ATOM 125 CB ARG A 11 4.836 -1.579 -8.891 1.00 0.00 C ATOM 126 CG ARG A 11 5.275 -2.642 -9.885 1.00 0.00 C ATOM 127 CD ARG A 11 4.086 -3.244 -10.616 1.00 0.00 C ATOM 128 NE ARG A 11 4.348 -4.615 -11.050 1.00 0.00 N ATOM 129 CZ ARG A 11 5.064 -4.927 -12.128 1.00 0.00 C ATOM 130 NH1 ARG A 11 5.591 -3.972 -12.883 1.00 0.00 N ATOM 131 NH2 ARG A 11 5.253 -6.199 -12.451 1.00 0.00 N ATOM 0 H ARG A 11 4.886 0.382 -7.202 1.00 0.00 H new ATOM 0 HA ARG A 11 5.749 -2.430 -7.142 1.00 0.00 H new ATOM 0 HB2 ARG A 11 3.820 -1.798 -8.562 1.00 0.00 H new ATOM 0 HB3 ARG A 11 4.806 -0.613 -9.395 1.00 0.00 H new ATOM 0 HG2 ARG A 11 5.964 -2.204 -10.607 1.00 0.00 H new ATOM 0 HG3 ARG A 11 5.819 -3.429 -9.362 1.00 0.00 H new ATOM 0 HD2 ARG A 11 3.214 -3.231 -9.962 1.00 0.00 H new ATOM 0 HD3 ARG A 11 3.844 -2.629 -11.483 1.00 0.00 H new ATOM 0 HE ARG A 11 3.960 -5.377 -10.494 1.00 0.00 H new ATOM 0 HH11 ARG A 11 5.449 -2.992 -12.639 1.00 0.00 H new ATOM 0 HH12 ARG A 11 6.139 -4.218 -13.708 1.00 0.00 H new ATOM 0 HH21 ARG A 11 4.850 -6.937 -11.874 1.00 0.00 H new ATOM 0 HH22 ARG A 11 5.801 -6.439 -13.277 1.00 0.00 H new ATOM 145 N GLN A 12 7.320 -0.115 -8.913 1.00 0.00 N ATOM 146 CA GLN A 12 8.632 0.293 -9.402 1.00 0.00 C ATOM 147 C GLN A 12 8.923 1.744 -9.031 1.00 0.00 C ATOM 148 O GLN A 12 8.925 2.627 -9.889 1.00 0.00 O ATOM 149 CB GLN A 12 8.711 0.114 -10.919 1.00 0.00 C ATOM 150 CG GLN A 12 8.988 -1.317 -11.350 1.00 0.00 C ATOM 151 CD GLN A 12 10.425 -1.733 -11.101 1.00 0.00 C ATOM 152 OE1 GLN A 12 11.143 -1.097 -10.330 1.00 0.00 O ATOM 153 NE2 GLN A 12 10.852 -2.806 -11.757 1.00 0.00 N ATOM 0 H GLN A 12 6.548 0.462 -9.247 1.00 0.00 H new ATOM 0 HA GLN A 12 9.383 -0.340 -8.930 1.00 0.00 H new ATOM 0 HB2 GLN A 12 7.772 0.443 -11.365 1.00 0.00 H new ATOM 0 HB3 GLN A 12 9.495 0.761 -11.312 1.00 0.00 H new ATOM 0 HG2 GLN A 12 8.320 -1.990 -10.812 1.00 0.00 H new ATOM 0 HG3 GLN A 12 8.761 -1.423 -12.411 1.00 0.00 H new ATOM 0 HE21 GLN A 12 10.222 -3.303 -12.387 1.00 0.00 H new ATOM 0 HE22 GLN A 12 11.810 -3.133 -11.631 1.00 0.00 H new ATOM 162 N CYS A 13 9.168 1.983 -7.747 1.00 0.00 N ATOM 163 CA CYS A 13 9.461 3.326 -7.261 1.00 0.00 C ATOM 164 C CYS A 13 8.303 4.275 -7.552 1.00 0.00 C ATOM 165 O CYS A 13 8.505 5.470 -7.769 1.00 0.00 O ATOM 166 CB CYS A 13 10.743 3.856 -7.906 1.00 0.00 C ATOM 167 SG CYS A 13 11.497 5.258 -7.020 1.00 0.00 S ATOM 0 H CYS A 13 9.169 1.264 -7.024 1.00 0.00 H new ATOM 0 HA CYS A 13 9.601 3.272 -6.181 1.00 0.00 H new ATOM 0 HB2 CYS A 13 11.469 3.045 -7.966 1.00 0.00 H new ATOM 0 HB3 CYS A 13 10.523 4.162 -8.929 1.00 0.00 H new ATOM 172 N LYS A 14 7.088 3.734 -7.555 1.00 0.00 N ATOM 173 CA LYS A 14 5.897 4.533 -7.819 1.00 0.00 C ATOM 174 C LYS A 14 4.807 4.238 -6.794 1.00 0.00 C ATOM 175 O LYS A 14 4.471 3.080 -6.545 1.00 0.00 O ATOM 176 CB LYS A 14 5.375 4.256 -9.230 1.00 0.00 C ATOM 177 CG LYS A 14 4.800 5.484 -9.918 1.00 0.00 C ATOM 178 CD LYS A 14 5.066 5.460 -11.414 1.00 0.00 C ATOM 179 CE LYS A 14 3.865 4.937 -12.185 1.00 0.00 C ATOM 180 NZ LYS A 14 3.994 5.181 -13.648 1.00 0.00 N ATOM 0 H LYS A 14 6.903 2.747 -7.378 1.00 0.00 H new ATOM 0 HA LYS A 14 6.170 5.585 -7.740 1.00 0.00 H new ATOM 0 HB2 LYS A 14 6.187 3.857 -9.837 1.00 0.00 H new ATOM 0 HB3 LYS A 14 4.606 3.485 -9.179 1.00 0.00 H new ATOM 0 HG2 LYS A 14 3.726 5.533 -9.739 1.00 0.00 H new ATOM 0 HG3 LYS A 14 5.237 6.383 -9.484 1.00 0.00 H new ATOM 0 HD2 LYS A 14 5.310 6.465 -11.757 1.00 0.00 H new ATOM 0 HD3 LYS A 14 5.933 4.833 -11.620 1.00 0.00 H new ATOM 0 HE2 LYS A 14 3.755 3.868 -12.004 1.00 0.00 H new ATOM 0 HE3 LYS A 14 2.959 5.418 -11.815 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 3.155 4.810 -14.137 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 4.073 6.203 -13.824 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 4.844 4.701 -14.006 1.00 0.00 H new ATOM 194 N LEU A 15 4.257 5.294 -6.203 1.00 0.00 N ATOM 195 CA LEU A 15 3.204 5.149 -5.205 1.00 0.00 C ATOM 196 C LEU A 15 1.908 4.667 -5.847 1.00 0.00 C ATOM 197 O LEU A 15 1.453 5.226 -6.845 1.00 0.00 O ATOM 198 CB LEU A 15 2.967 6.478 -4.485 1.00 0.00 C ATOM 199 CG LEU A 15 3.869 6.729 -3.275 1.00 0.00 C ATOM 200 CD1 LEU A 15 3.921 8.213 -2.947 1.00 0.00 C ATOM 201 CD2 LEU A 15 3.381 5.932 -2.074 1.00 0.00 C ATOM 0 H LEU A 15 4.523 6.259 -6.398 1.00 0.00 H new ATOM 0 HA LEU A 15 3.527 4.403 -4.479 1.00 0.00 H new ATOM 0 HB2 LEU A 15 3.107 7.290 -5.198 1.00 0.00 H new ATOM 0 HB3 LEU A 15 1.928 6.517 -4.158 1.00 0.00 H new ATOM 0 HG LEU A 15 4.878 6.397 -3.521 1.00 0.00 H new ATOM 0 HD11 LEU A 15 4.567 8.372 -2.084 1.00 0.00 H new ATOM 0 HD12 LEU A 15 4.316 8.761 -3.802 1.00 0.00 H new ATOM 0 HD13 LEU A 15 2.917 8.571 -2.720 1.00 0.00 H new ATOM 0 HD21 LEU A 15 4.034 6.122 -1.222 1.00 0.00 H new ATOM 0 HD22 LEU A 15 2.363 6.234 -1.826 1.00 0.00 H new ATOM 0 HD23 LEU A 15 3.396 4.869 -2.313 1.00 0.00 H new ATOM 213 N LYS A 16 1.317 3.627 -5.268 1.00 0.00 N ATOM 214 CA LYS A 16 0.072 3.070 -5.785 1.00 0.00 C ATOM 215 C LYS A 16 -1.104 3.998 -5.489 1.00 0.00 C ATOM 216 O LYS A 16 -1.105 4.711 -4.485 1.00 0.00 O ATOM 217 CB LYS A 16 -0.186 1.691 -5.175 1.00 0.00 C ATOM 218 CG LYS A 16 0.832 0.642 -5.591 1.00 0.00 C ATOM 219 CD LYS A 16 0.423 -0.050 -6.882 1.00 0.00 C ATOM 220 CE LYS A 16 1.623 -0.319 -7.775 1.00 0.00 C ATOM 221 NZ LYS A 16 1.343 -1.383 -8.778 1.00 0.00 N ATOM 0 H LYS A 16 1.680 3.153 -4.441 1.00 0.00 H new ATOM 0 HA LYS A 16 0.169 2.969 -6.866 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -0.183 1.777 -4.088 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -1.181 1.355 -5.466 1.00 0.00 H new ATOM 0 HG2 LYS A 16 1.807 1.111 -5.722 1.00 0.00 H new ATOM 0 HG3 LYS A 16 0.938 -0.098 -4.798 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -0.077 -0.990 -6.649 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -0.297 0.570 -7.416 1.00 0.00 H new ATOM 0 HE2 LYS A 16 1.905 0.599 -8.290 1.00 0.00 H new ATOM 0 HE3 LYS A 16 2.473 -0.614 -7.161 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 2.012 -1.299 -9.570 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 1.449 -2.317 -8.332 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 0.371 -1.278 -9.134 1.00 0.00 H new ATOM 235 N PRO A 17 -2.125 4.000 -6.363 1.00 0.00 N ATOM 236 CA PRO A 17 -3.311 4.845 -6.190 1.00 0.00 C ATOM 237 C PRO A 17 -3.947 4.676 -4.815 1.00 0.00 C ATOM 238 O PRO A 17 -4.071 3.559 -4.310 1.00 0.00 O ATOM 239 CB PRO A 17 -4.263 4.354 -7.283 1.00 0.00 C ATOM 240 CG PRO A 17 -3.374 3.768 -8.324 1.00 0.00 C ATOM 241 CD PRO A 17 -2.204 3.179 -7.586 1.00 0.00 C ATOM 0 HA PRO A 17 -3.069 5.905 -6.263 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -4.962 3.612 -6.896 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -4.859 5.173 -7.686 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -3.897 3.004 -8.899 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -3.046 4.530 -9.031 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -2.364 2.126 -7.354 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -1.287 3.241 -8.172 1.00 0.00 H new ATOM 249 N ALA A 18 -4.349 5.790 -4.212 1.00 0.00 N ATOM 250 CA ALA A 18 -4.972 5.764 -2.895 1.00 0.00 C ATOM 251 C ALA A 18 -6.250 4.932 -2.909 1.00 0.00 C ATOM 252 O ALA A 18 -7.336 5.448 -3.171 1.00 0.00 O ATOM 253 CB ALA A 18 -5.268 7.180 -2.424 1.00 0.00 C ATOM 0 H ALA A 18 -4.254 6.722 -4.615 1.00 0.00 H new ATOM 0 HA ALA A 18 -4.274 5.299 -2.199 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -5.733 7.146 -1.439 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -4.338 7.746 -2.367 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -5.945 7.664 -3.128 1.00 0.00 H new ATOM 259 N GLY A 19 -6.112 3.641 -2.625 1.00 0.00 N ATOM 260 CA GLY A 19 -7.263 2.758 -2.610 1.00 0.00 C ATOM 261 C GLY A 19 -6.912 1.339 -3.014 1.00 0.00 C ATOM 262 O GLY A 19 -7.564 0.386 -2.588 1.00 0.00 O ATOM 0 H GLY A 19 -5.224 3.191 -2.405 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -7.698 2.751 -1.611 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -8.024 3.147 -3.286 1.00 0.00 H new ATOM 266 N THR A 20 -5.878 1.199 -3.838 1.00 0.00 N ATOM 267 CA THR A 20 -5.441 -0.113 -4.300 1.00 0.00 C ATOM 268 C THR A 20 -5.032 -0.995 -3.125 1.00 0.00 C ATOM 269 O THR A 20 -4.801 -0.506 -2.019 1.00 0.00 O ATOM 270 CB THR A 20 -4.273 0.030 -5.276 1.00 0.00 C ATOM 271 OG1 THR A 20 -4.566 0.994 -6.271 1.00 0.00 O ATOM 272 CG2 THR A 20 -3.919 -1.263 -5.979 1.00 0.00 C ATOM 0 H THR A 20 -5.328 1.978 -4.199 1.00 0.00 H new ATOM 0 HA THR A 20 -6.278 -0.587 -4.813 1.00 0.00 H new ATOM 0 HB THR A 20 -3.423 0.338 -4.667 1.00 0.00 H new ATOM 0 HG1 THR A 20 -4.098 0.761 -7.100 1.00 0.00 H new ATOM 0 HG21 THR A 20 -3.083 -1.092 -6.657 1.00 0.00 H new ATOM 0 HG22 THR A 20 -3.639 -2.014 -5.240 1.00 0.00 H new ATOM 0 HG23 THR A 20 -4.780 -1.616 -6.547 1.00 0.00 H new ATOM 280 N THR A 21 -4.944 -2.298 -3.372 1.00 0.00 N ATOM 281 CA THR A 21 -4.562 -3.249 -2.334 1.00 0.00 C ATOM 282 C THR A 21 -3.100 -3.658 -2.483 1.00 0.00 C ATOM 283 O THR A 21 -2.624 -3.906 -3.591 1.00 0.00 O ATOM 284 CB THR A 21 -5.459 -4.486 -2.392 1.00 0.00 C ATOM 285 OG1 THR A 21 -5.675 -4.886 -3.734 1.00 0.00 O ATOM 286 CG2 THR A 21 -6.814 -4.274 -1.752 1.00 0.00 C ATOM 0 H THR A 21 -5.132 -2.719 -4.282 1.00 0.00 H new ATOM 0 HA THR A 21 -4.688 -2.763 -1.366 1.00 0.00 H new ATOM 0 HB THR A 21 -4.927 -5.255 -1.831 1.00 0.00 H new ATOM 0 HG1 THR A 21 -6.250 -5.680 -3.750 1.00 0.00 H new ATOM 0 HG21 THR A 21 -7.400 -5.190 -1.828 1.00 0.00 H new ATOM 0 HG22 THR A 21 -6.684 -4.013 -0.702 1.00 0.00 H new ATOM 0 HG23 THR A 21 -7.336 -3.466 -2.265 1.00 0.00 H new ATOM 294 N CYS A 22 -2.394 -3.728 -1.359 1.00 0.00 N ATOM 295 CA CYS A 22 -0.986 -4.108 -1.365 1.00 0.00 C ATOM 296 C CYS A 22 -0.794 -5.493 -0.756 1.00 0.00 C ATOM 297 O CYS A 22 -0.001 -6.295 -1.251 1.00 0.00 O ATOM 298 CB CYS A 22 -0.156 -3.080 -0.593 1.00 0.00 C ATOM 299 SG CYS A 22 -0.558 -2.981 1.181 1.00 0.00 S ATOM 0 H CYS A 22 -2.773 -3.527 -0.434 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.647 -4.136 -2.401 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.900 -3.326 -0.702 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -0.303 -2.098 -1.043 1.00 0.00 H new ATOM 304 N TRP A 23 -1.525 -5.768 0.319 1.00 0.00 N ATOM 305 CA TRP A 23 -1.435 -7.057 0.995 1.00 0.00 C ATOM 306 C TRP A 23 -2.553 -7.989 0.540 1.00 0.00 C ATOM 307 O TRP A 23 -3.728 -7.622 0.560 1.00 0.00 O ATOM 308 CB TRP A 23 -1.501 -6.867 2.512 1.00 0.00 C ATOM 309 CG TRP A 23 -0.689 -7.871 3.272 1.00 0.00 C ATOM 310 CD1 TRP A 23 0.517 -8.396 2.906 1.00 0.00 C ATOM 311 CD2 TRP A 23 -1.024 -8.471 4.528 1.00 0.00 C ATOM 312 NE1 TRP A 23 0.952 -9.286 3.857 1.00 0.00 N ATOM 313 CE2 TRP A 23 0.024 -9.350 4.863 1.00 0.00 C ATOM 314 CE3 TRP A 23 -2.108 -8.350 5.403 1.00 0.00 C ATOM 315 CZ2 TRP A 23 0.018 -10.102 6.035 1.00 0.00 C ATOM 316 CZ3 TRP A 23 -2.112 -9.098 6.565 1.00 0.00 C ATOM 317 CH2 TRP A 23 -1.055 -9.964 6.872 1.00 0.00 C ATOM 0 H TRP A 23 -2.186 -5.116 0.741 1.00 0.00 H new ATOM 0 HA TRP A 23 -0.479 -7.510 0.733 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -1.152 -5.865 2.761 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -2.540 -6.932 2.834 1.00 0.00 H new ATOM 0 HD1 TRP A 23 1.051 -8.148 2.001 1.00 0.00 H new ATOM 0 HE1 TRP A 23 1.824 -9.814 3.820 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -2.927 -7.684 5.175 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 0.832 -10.770 6.275 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -2.944 -9.013 7.248 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -1.088 -10.535 7.788 1.00 0.00 H new ATOM 328 N ARG A 24 -2.179 -9.197 0.129 1.00 0.00 N ATOM 329 CA ARG A 24 -3.151 -10.182 -0.332 1.00 0.00 C ATOM 330 C ARG A 24 -2.858 -11.555 0.265 1.00 0.00 C ATOM 331 O ARG A 24 -1.811 -12.147 0.002 1.00 0.00 O ATOM 332 CB ARG A 24 -3.140 -10.264 -1.859 1.00 0.00 C ATOM 333 CG ARG A 24 -4.356 -10.967 -2.439 1.00 0.00 C ATOM 334 CD ARG A 24 -4.733 -10.399 -3.797 1.00 0.00 C ATOM 335 NE ARG A 24 -6.063 -10.829 -4.221 1.00 0.00 N ATOM 336 CZ ARG A 24 -7.193 -10.419 -3.649 1.00 0.00 C ATOM 337 NH1 ARG A 24 -7.158 -9.568 -2.630 1.00 0.00 N ATOM 338 NH2 ARG A 24 -8.361 -10.859 -4.097 1.00 0.00 N ATOM 0 H ARG A 24 -1.211 -9.517 0.106 1.00 0.00 H new ATOM 0 HA ARG A 24 -4.139 -9.864 0.000 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -3.084 -9.255 -2.268 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -2.240 -10.788 -2.180 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -4.150 -12.033 -2.534 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -5.198 -10.865 -1.754 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -4.700 -9.310 -3.756 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -3.997 -10.713 -4.538 1.00 0.00 H new ATOM 0 HE ARG A 24 -6.130 -11.482 -5.002 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -6.262 -9.225 -2.282 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -8.027 -9.257 -2.195 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -8.394 -11.512 -4.880 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -9.227 -10.545 -3.658 1.00 0.00 H new ATOM 352 N THR A 25 -3.790 -12.056 1.069 1.00 0.00 N ATOM 353 CA THR A 25 -3.632 -13.360 1.702 1.00 0.00 C ATOM 354 C THR A 25 -4.943 -13.824 2.328 1.00 0.00 C ATOM 355 O THR A 25 -5.959 -13.133 2.247 1.00 0.00 O ATOM 356 CB THR A 25 -2.537 -13.303 2.769 1.00 0.00 C ATOM 357 OG1 THR A 25 -2.484 -12.019 3.365 1.00 0.00 O ATOM 358 CG2 THR A 25 -1.158 -13.615 2.229 1.00 0.00 C ATOM 0 H THR A 25 -4.662 -11.579 1.297 1.00 0.00 H new ATOM 0 HA THR A 25 -3.344 -14.076 0.933 1.00 0.00 H new ATOM 0 HB THR A 25 -2.805 -14.067 3.499 1.00 0.00 H new ATOM 0 HG1 THR A 25 -1.779 -12.003 4.046 1.00 0.00 H new ATOM 0 HG21 THR A 25 -0.429 -13.557 3.037 1.00 0.00 H new ATOM 0 HG22 THR A 25 -1.152 -14.620 1.806 1.00 0.00 H new ATOM 0 HG23 THR A 25 -0.899 -12.893 1.454 1.00 0.00 H new ATOM 366 N SER A 26 -4.913 -14.997 2.951 1.00 0.00 N ATOM 367 CA SER A 26 -6.100 -15.553 3.591 1.00 0.00 C ATOM 368 C SER A 26 -6.083 -15.289 5.093 1.00 0.00 C ATOM 369 O SER A 26 -6.600 -16.083 5.879 1.00 0.00 O ATOM 370 CB SER A 26 -6.191 -17.057 3.326 1.00 0.00 C ATOM 371 OG SER A 26 -7.316 -17.623 3.976 1.00 0.00 O ATOM 0 H SER A 26 -4.080 -15.581 3.027 1.00 0.00 H new ATOM 0 HA SER A 26 -6.975 -15.063 3.165 1.00 0.00 H new ATOM 0 HB2 SER A 26 -6.259 -17.237 2.253 1.00 0.00 H new ATOM 0 HB3 SER A 26 -5.282 -17.546 3.675 1.00 0.00 H new ATOM 0 HG SER A 26 -7.340 -17.324 4.909 1.00 0.00 H new ATOM 377 N VAL A 27 -5.485 -14.169 5.485 1.00 0.00 N ATOM 378 CA VAL A 27 -5.401 -13.800 6.893 1.00 0.00 C ATOM 379 C VAL A 27 -6.268 -12.581 7.194 1.00 0.00 C ATOM 380 O VAL A 27 -6.821 -12.455 8.287 1.00 0.00 O ATOM 381 CB VAL A 27 -3.946 -13.505 7.310 1.00 0.00 C ATOM 382 CG1 VAL A 27 -3.392 -12.321 6.529 1.00 0.00 C ATOM 383 CG2 VAL A 27 -3.857 -13.255 8.809 1.00 0.00 C ATOM 0 H VAL A 27 -5.051 -13.501 4.847 1.00 0.00 H new ATOM 0 HA VAL A 27 -5.768 -14.651 7.468 1.00 0.00 H new ATOM 0 HB VAL A 27 -3.339 -14.379 7.075 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -2.365 -12.130 6.838 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -3.414 -12.546 5.463 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -4.001 -11.438 6.726 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -2.822 -13.049 9.083 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -4.479 -12.400 9.073 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -4.206 -14.137 9.346 1.00 0.00 H new ATOM 387 N SER A 28 -6.381 -11.687 6.219 1.00 0.00 N ATOM 388 CA SER A 28 -7.180 -10.478 6.379 1.00 0.00 C ATOM 389 C SER A 28 -7.206 -9.667 5.087 1.00 0.00 C ATOM 390 O SER A 28 -6.760 -10.136 4.039 1.00 0.00 O ATOM 391 CB SER A 28 -6.627 -9.622 7.520 1.00 0.00 C ATOM 392 OG SER A 28 -7.445 -8.488 7.751 1.00 0.00 O ATOM 0 H SER A 28 -5.929 -11.776 5.309 1.00 0.00 H new ATOM 0 HA SER A 28 -8.200 -10.777 6.620 1.00 0.00 H new ATOM 0 HB2 SER A 28 -6.564 -10.220 8.429 1.00 0.00 H new ATOM 0 HB3 SER A 28 -5.614 -9.300 7.279 1.00 0.00 H new ATOM 0 HG SER A 28 -7.071 -7.959 8.486 1.00 0.00 H new ATOM 398 N SER A 29 -7.731 -8.449 5.169 1.00 0.00 N ATOM 399 CA SER A 29 -7.815 -7.573 4.006 1.00 0.00 C ATOM 400 C SER A 29 -7.425 -6.145 4.372 1.00 0.00 C ATOM 401 O SER A 29 -7.967 -5.564 5.312 1.00 0.00 O ATOM 402 CB SER A 29 -9.230 -7.595 3.426 1.00 0.00 C ATOM 403 OG SER A 29 -9.278 -6.940 2.170 1.00 0.00 O ATOM 0 H SER A 29 -8.105 -8.046 6.028 1.00 0.00 H new ATOM 0 HA SER A 29 -7.116 -7.940 3.254 1.00 0.00 H new ATOM 0 HB2 SER A 29 -9.564 -8.626 3.315 1.00 0.00 H new ATOM 0 HB3 SER A 29 -9.918 -7.110 4.119 1.00 0.00 H new ATOM 0 HG SER A 29 -10.193 -6.970 1.820 1.00 0.00 H new ATOM 409 N HIS A 30 -6.482 -5.584 3.622 1.00 0.00 N ATOM 410 CA HIS A 30 -6.019 -4.223 3.867 1.00 0.00 C ATOM 411 C HIS A 30 -6.012 -3.410 2.576 1.00 0.00 C ATOM 412 O HIS A 30 -6.254 -3.943 1.494 1.00 0.00 O ATOM 413 CB HIS A 30 -4.617 -4.241 4.479 1.00 0.00 C ATOM 414 CG HIS A 30 -4.614 -4.465 5.960 1.00 0.00 C ATOM 415 ND1 HIS A 30 -3.498 -4.879 6.657 1.00 0.00 N ATOM 416 CD2 HIS A 30 -5.600 -4.330 6.879 1.00 0.00 C ATOM 417 CE1 HIS A 30 -3.798 -4.989 7.939 1.00 0.00 C ATOM 418 NE2 HIS A 30 -5.066 -4.661 8.100 1.00 0.00 N ATOM 0 H HIS A 30 -6.024 -6.051 2.840 1.00 0.00 H new ATOM 0 HA HIS A 30 -6.708 -3.752 4.568 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -4.030 -5.025 4.000 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -4.122 -3.294 4.262 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -6.617 -4.020 6.687 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -3.120 -5.295 8.722 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -5.568 -4.654 8.988 1.00 0.00 H new ATOM 427 N TYR A 31 -5.732 -2.117 2.699 1.00 0.00 N ATOM 428 CA TYR A 31 -5.693 -1.230 1.543 1.00 0.00 C ATOM 429 C TYR A 31 -4.642 -0.140 1.728 1.00 0.00 C ATOM 430 O TYR A 31 -4.499 0.420 2.815 1.00 0.00 O ATOM 431 CB TYR A 31 -7.066 -0.596 1.313 1.00 0.00 C ATOM 432 CG TYR A 31 -8.179 -1.606 1.140 1.00 0.00 C ATOM 433 CD1 TYR A 31 -9.052 -1.891 2.182 1.00 0.00 C ATOM 434 CD2 TYR A 31 -8.355 -2.274 -0.065 1.00 0.00 C ATOM 435 CE1 TYR A 31 -10.069 -2.814 2.028 1.00 0.00 C ATOM 436 CE2 TYR A 31 -9.370 -3.197 -0.227 1.00 0.00 C ATOM 437 CZ TYR A 31 -10.224 -3.463 0.822 1.00 0.00 C ATOM 438 OH TYR A 31 -11.236 -4.382 0.664 1.00 0.00 O ATOM 0 H TYR A 31 -5.529 -1.660 3.588 1.00 0.00 H new ATOM 0 HA TYR A 31 -5.424 -1.825 0.670 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -7.303 0.052 2.156 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -7.021 0.037 0.427 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -8.934 -1.383 3.128 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -7.687 -2.068 -0.889 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -10.739 -3.026 2.848 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -9.494 -3.708 -1.171 1.00 0.00 H new ATOM 0 HH TYR A 31 -11.207 -4.747 -0.245 1.00 0.00 H new ATOM 448 N CYS A 32 -3.909 0.155 0.659 1.00 0.00 N ATOM 449 CA CYS A 32 -2.871 1.178 0.704 1.00 0.00 C ATOM 450 C CYS A 32 -3.481 2.565 0.877 1.00 0.00 C ATOM 451 O CYS A 32 -4.408 2.941 0.160 1.00 0.00 O ATOM 452 CB CYS A 32 -2.027 1.135 -0.571 1.00 0.00 C ATOM 453 SG CYS A 32 -0.259 1.483 -0.305 1.00 0.00 S ATOM 0 H CYS A 32 -4.015 -0.300 -0.248 1.00 0.00 H new ATOM 0 HA CYS A 32 -2.231 0.973 1.562 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -2.128 0.150 -1.027 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -2.426 1.858 -1.282 1.00 0.00 H new ATOM 458 N THR A 33 -2.955 3.322 1.834 1.00 0.00 N ATOM 459 CA THR A 33 -3.447 4.669 2.102 1.00 0.00 C ATOM 460 C THR A 33 -3.290 5.559 0.874 1.00 0.00 C ATOM 461 O THR A 33 -4.145 6.399 0.590 1.00 0.00 O ATOM 462 CB THR A 33 -2.702 5.281 3.289 1.00 0.00 C ATOM 463 OG1 THR A 33 -1.353 5.547 2.950 1.00 0.00 O ATOM 464 CG2 THR A 33 -2.701 4.395 4.516 1.00 0.00 C ATOM 0 H THR A 33 -2.188 3.026 2.437 1.00 0.00 H new ATOM 0 HA THR A 33 -4.507 4.600 2.345 1.00 0.00 H new ATOM 0 HB THR A 33 -3.239 6.200 3.525 1.00 0.00 H new ATOM 0 HG1 THR A 33 -0.893 5.940 3.721 1.00 0.00 H new ATOM 0 HG21 THR A 33 -2.156 4.889 5.321 1.00 0.00 H new ATOM 0 HG22 THR A 33 -3.728 4.211 4.833 1.00 0.00 H new ATOM 0 HG23 THR A 33 -2.219 3.447 4.280 1.00 0.00 H new ATOM 472 N GLY A 34 -2.192 5.371 0.149 1.00 0.00 N ATOM 473 CA GLY A 34 -1.943 6.165 -1.040 1.00 0.00 C ATOM 474 C GLY A 34 -1.035 7.348 -0.767 1.00 0.00 C ATOM 475 O GLY A 34 -0.313 7.801 -1.655 1.00 0.00 O ATOM 0 H GLY A 34 -1.470 4.683 0.364 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -1.493 5.534 -1.807 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -2.892 6.524 -1.439 1.00 0.00 H new ATOM 479 N ARG A 35 -1.071 7.848 0.463 1.00 0.00 N ATOM 480 CA ARG A 35 -0.245 8.986 0.850 1.00 0.00 C ATOM 481 C ARG A 35 1.220 8.579 0.971 1.00 0.00 C ATOM 482 O ARG A 35 2.120 9.378 0.714 1.00 0.00 O ATOM 483 CB ARG A 35 -0.735 9.571 2.176 1.00 0.00 C ATOM 484 CG ARG A 35 -0.166 10.947 2.481 1.00 0.00 C ATOM 485 CD ARG A 35 -1.172 11.815 3.219 1.00 0.00 C ATOM 486 NE ARG A 35 -1.068 13.221 2.834 1.00 0.00 N ATOM 487 CZ ARG A 35 -1.933 14.159 3.214 1.00 0.00 C ATOM 488 NH1 ARG A 35 -2.965 13.846 3.988 1.00 0.00 N ATOM 489 NH2 ARG A 35 -1.764 15.414 2.820 1.00 0.00 N ATOM 0 H ARG A 35 -1.663 7.483 1.209 1.00 0.00 H new ATOM 0 HA ARG A 35 -0.329 9.745 0.072 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -1.823 9.633 2.156 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -0.469 8.890 2.984 1.00 0.00 H new ATOM 0 HG2 ARG A 35 0.737 10.843 3.083 1.00 0.00 H new ATOM 0 HG3 ARG A 35 0.125 11.436 1.551 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -2.180 11.456 3.013 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -1.013 11.721 4.293 1.00 0.00 H new ATOM 0 HE ARG A 35 -0.287 13.500 2.240 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -3.099 12.882 4.295 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -3.624 14.569 4.276 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -0.972 15.660 2.226 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -2.426 16.133 3.111 1.00 0.00 H new ATOM 503 N SER A 36 1.451 7.330 1.363 1.00 0.00 N ATOM 504 CA SER A 36 2.807 6.817 1.517 1.00 0.00 C ATOM 505 C SER A 36 2.925 5.410 0.940 1.00 0.00 C ATOM 506 O SER A 36 1.920 4.755 0.663 1.00 0.00 O ATOM 507 CB SER A 36 3.207 6.810 2.994 1.00 0.00 C ATOM 508 OG SER A 36 4.616 6.778 3.141 1.00 0.00 O ATOM 0 H SER A 36 0.717 6.655 1.580 1.00 0.00 H new ATOM 0 HA SER A 36 3.482 7.473 0.968 1.00 0.00 H new ATOM 0 HB2 SER A 36 2.807 7.696 3.486 1.00 0.00 H new ATOM 0 HB3 SER A 36 2.767 5.944 3.489 1.00 0.00 H new ATOM 0 HG SER A 36 4.846 6.776 4.094 1.00 0.00 H new ATOM 514 N CYS A 37 4.159 4.951 0.762 1.00 0.00 N ATOM 515 CA CYS A 37 4.410 3.621 0.218 1.00 0.00 C ATOM 516 C CYS A 37 4.060 2.542 1.237 1.00 0.00 C ATOM 517 O CYS A 37 3.662 1.435 0.872 1.00 0.00 O ATOM 518 CB CYS A 37 5.875 3.488 -0.201 1.00 0.00 C ATOM 519 SG CYS A 37 6.189 2.147 -1.393 1.00 0.00 S ATOM 0 H CYS A 37 5.001 5.480 0.987 1.00 0.00 H new ATOM 0 HA CYS A 37 3.775 3.487 -0.658 1.00 0.00 H new ATOM 0 HB2 CYS A 37 6.204 4.431 -0.637 1.00 0.00 H new ATOM 0 HB3 CYS A 37 6.482 3.319 0.688 1.00 0.00 H new ATOM 524 N GLU A 38 4.212 2.870 2.516 1.00 0.00 N ATOM 525 CA GLU A 38 3.913 1.928 3.588 1.00 0.00 C ATOM 526 C GLU A 38 2.447 1.507 3.550 1.00 0.00 C ATOM 527 O GLU A 38 1.618 2.165 2.922 1.00 0.00 O ATOM 528 CB GLU A 38 4.242 2.549 4.947 1.00 0.00 C ATOM 529 CG GLU A 38 4.661 1.531 5.995 1.00 0.00 C ATOM 530 CD GLU A 38 5.679 2.086 6.972 1.00 0.00 C ATOM 531 OE1 GLU A 38 5.405 3.143 7.579 1.00 0.00 O ATOM 532 OE2 GLU A 38 6.750 1.464 7.131 1.00 0.00 O ATOM 0 H GLU A 38 4.541 3.781 2.835 1.00 0.00 H new ATOM 0 HA GLU A 38 4.531 1.042 3.442 1.00 0.00 H new ATOM 0 HB2 GLU A 38 5.042 3.278 4.820 1.00 0.00 H new ATOM 0 HB3 GLU A 38 3.370 3.093 5.309 1.00 0.00 H new ATOM 0 HG2 GLU A 38 3.781 1.197 6.544 1.00 0.00 H new ATOM 0 HG3 GLU A 38 5.079 0.655 5.499 1.00 0.00 H new ATOM 539 N CYS A 39 2.136 0.406 4.227 1.00 0.00 N ATOM 540 CA CYS A 39 0.770 -0.104 4.272 1.00 0.00 C ATOM 541 C CYS A 39 0.327 -0.347 5.713 1.00 0.00 C ATOM 542 O CYS A 39 0.484 -1.447 6.241 1.00 0.00 O ATOM 543 CB CYS A 39 0.661 -1.400 3.466 1.00 0.00 C ATOM 544 SG CYS A 39 0.146 -1.159 1.735 1.00 0.00 S ATOM 0 H CYS A 39 2.811 -0.150 4.752 1.00 0.00 H new ATOM 0 HA CYS A 39 0.113 0.646 3.831 1.00 0.00 H new ATOM 0 HB2 CYS A 39 1.626 -1.906 3.479 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -0.052 -2.062 3.957 1.00 0.00 H new ATOM 549 N PRO A 40 -0.236 0.682 6.369 1.00 0.00 N ATOM 550 CA PRO A 40 -0.702 0.574 7.755 1.00 0.00 C ATOM 551 C PRO A 40 -1.926 -0.327 7.886 1.00 0.00 C ATOM 552 O PRO A 40 -2.591 -0.634 6.896 1.00 0.00 O ATOM 553 CB PRO A 40 -1.058 2.016 8.127 1.00 0.00 C ATOM 554 CG PRO A 40 -1.361 2.678 6.828 1.00 0.00 C ATOM 555 CD PRO A 40 -0.462 2.030 5.813 1.00 0.00 C ATOM 0 HA PRO A 40 0.052 0.127 8.403 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -1.916 2.051 8.799 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -0.231 2.508 8.639 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -2.409 2.549 6.559 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -1.176 3.751 6.884 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -0.931 1.986 4.830 1.00 0.00 H new ATOM 0 HD3 PRO A 40 0.473 2.578 5.696 1.00 0.00 H new ATOM 563 N SER A 41 -2.216 -0.748 9.112 1.00 0.00 N ATOM 564 CA SER A 41 -3.360 -1.614 9.372 1.00 0.00 C ATOM 565 C SER A 41 -4.582 -0.795 9.780 1.00 0.00 C ATOM 566 O SER A 41 -5.274 -1.129 10.742 1.00 0.00 O ATOM 567 CB SER A 41 -3.020 -2.627 10.467 1.00 0.00 C ATOM 568 OG SER A 41 -2.961 -2.005 11.739 1.00 0.00 O ATOM 0 H SER A 41 -1.675 -0.504 9.941 1.00 0.00 H new ATOM 0 HA SER A 41 -3.596 -2.149 8.452 1.00 0.00 H new ATOM 0 HB2 SER A 41 -3.770 -3.418 10.480 1.00 0.00 H new ATOM 0 HB3 SER A 41 -2.063 -3.099 10.245 1.00 0.00 H new ATOM 0 HG SER A 41 -3.863 -1.740 12.016 1.00 0.00 H new ATOM 574 N TYR A 42 -4.840 0.280 9.042 1.00 0.00 N ATOM 575 CA TYR A 42 -5.977 1.147 9.325 1.00 0.00 C ATOM 576 C TYR A 42 -6.996 1.098 8.189 1.00 0.00 C ATOM 577 O TYR A 42 -6.950 1.913 7.267 1.00 0.00 O ATOM 578 CB TYR A 42 -5.506 2.586 9.541 1.00 0.00 C ATOM 579 CG TYR A 42 -6.293 3.330 10.597 1.00 0.00 C ATOM 580 CD1 TYR A 42 -5.787 3.496 11.880 1.00 0.00 C ATOM 581 CD2 TYR A 42 -7.543 3.865 10.311 1.00 0.00 C ATOM 582 CE1 TYR A 42 -6.503 4.174 12.848 1.00 0.00 C ATOM 583 CE2 TYR A 42 -8.265 4.545 11.273 1.00 0.00 C ATOM 584 CZ TYR A 42 -7.741 4.697 12.539 1.00 0.00 C ATOM 585 OH TYR A 42 -8.457 5.374 13.500 1.00 0.00 O ATOM 0 H TYR A 42 -4.276 0.571 8.243 1.00 0.00 H new ATOM 0 HA TYR A 42 -6.457 0.788 10.235 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -4.453 2.576 9.824 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -5.577 3.128 8.598 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -4.817 3.088 12.125 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -7.957 3.747 9.320 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -6.095 4.294 13.841 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -9.235 4.955 11.034 1.00 0.00 H new ATOM 0 HH TYR A 42 -9.307 5.679 13.120 1.00 0.00 H new ATOM 595 N PRO A 43 -7.935 0.137 8.241 1.00 0.00 N ATOM 596 CA PRO A 43 -8.968 -0.014 7.211 1.00 0.00 C ATOM 597 C PRO A 43 -9.718 1.287 6.948 1.00 0.00 C ATOM 598 O PRO A 43 -9.394 2.329 7.519 1.00 0.00 O ATOM 599 CB PRO A 43 -9.911 -1.064 7.802 1.00 0.00 C ATOM 600 CG PRO A 43 -9.063 -1.847 8.744 1.00 0.00 C ATOM 601 CD PRO A 43 -8.062 -0.876 9.305 1.00 0.00 C ATOM 0 HA PRO A 43 -8.543 -0.298 6.248 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -10.749 -0.597 8.319 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -10.331 -1.702 7.024 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -9.666 -2.288 9.538 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -8.564 -2.668 8.229 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -8.410 -0.436 10.240 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -7.108 -1.359 9.516 1.00 0.00 H new ATOM 609 N GLY A 44 -10.723 1.220 6.081 1.00 0.00 N ATOM 610 CA GLY A 44 -11.504 2.400 5.758 1.00 0.00 C ATOM 611 C GLY A 44 -10.805 3.303 4.761 1.00 0.00 C ATOM 612 O GLY A 44 -11.013 4.516 4.759 1.00 0.00 O ATOM 0 H GLY A 44 -11.011 0.370 5.596 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -12.468 2.094 5.352 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -11.706 2.960 6.671 1.00 0.00 H new ATOM 616 N ASN A 45 -9.973 2.710 3.910 1.00 0.00 N ATOM 617 CA ASN A 45 -9.241 3.469 2.903 1.00 0.00 C ATOM 618 C ASN A 45 -8.333 4.506 3.556 1.00 0.00 C ATOM 619 O ASN A 45 -8.695 5.677 3.673 1.00 0.00 O ATOM 620 CB ASN A 45 -10.215 4.158 1.945 1.00 0.00 C ATOM 621 CG ASN A 45 -9.617 4.373 0.569 1.00 0.00 C ATOM 622 OD1 ASN A 45 -8.401 4.296 0.388 1.00 0.00 O ATOM 623 ND2 ASN A 45 -10.470 4.646 -0.411 1.00 0.00 N ATOM 0 H ASN A 45 -9.789 1.707 3.898 1.00 0.00 H new ATOM 0 HA ASN A 45 -8.620 2.772 2.340 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -11.119 3.556 1.855 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -10.513 5.120 2.363 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -10.126 4.801 -1.358 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -11.470 4.700 -0.217 1.00 0.00 H new ATOM 630 N GLY A 46 -7.153 4.068 3.982 1.00 0.00 N ATOM 631 CA GLY A 46 -6.212 4.971 4.618 1.00 0.00 C ATOM 632 C GLY A 46 -6.135 4.766 6.118 1.00 0.00 C ATOM 633 O GLY A 46 -5.231 4.033 6.572 1.00 0.00 O ATOM 634 OXT GLY A 46 -6.979 5.338 6.840 1.00 0.00 O ATOM 0 H GLY A 46 -6.832 3.104 3.898 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -5.223 4.825 4.183 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -6.503 6.000 4.410 1.00 0.00 H new TER 638 GLY A 46