USER MOD reduce.3.24.130724 H: found=0, std=0, add=280, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 280 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 ASP N :NH3+ 157:sc= 0.983 (180deg=0.614) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 THR OG1 : rot -150:sc= 0.0484 USER MOD Single : A 18 CYS SG : rot 22:sc= 0.762 USER MOD Single : A 26 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 28 HIS : no HD1:sc= -0.71 K(o=-0.71,f=-1.9!) USER MOD Single : A 29 SER OG : rot -130:sc= -1.83 USER MOD Single : A 32 THR OG1 : rot -83:sc= 1.08 USER MOD Single : A 33 THR OG1 : rot 22:sc= 0.486 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 7.901 -2.938 0.071 1.00 0.00 N ATOM 2 CA ASP A 1 8.281 -1.502 0.008 1.00 0.00 C ATOM 3 C ASP A 1 8.508 -0.967 1.422 1.00 0.00 C ATOM 4 O ASP A 1 7.569 -0.643 2.122 1.00 0.00 O ATOM 5 CB ASP A 1 7.156 -0.698 -0.651 1.00 0.00 C ATOM 6 CG ASP A 1 6.989 -1.138 -2.098 1.00 0.00 C ATOM 7 OD1 ASP A 1 6.849 -2.327 -2.323 1.00 0.00 O ATOM 8 OD2 ASP A 1 6.996 -0.281 -2.958 1.00 0.00 O ATOM 0 H1 ASP A 1 7.383 -3.198 -0.792 1.00 0.00 H new ATOM 0 H2 ASP A 1 8.759 -3.521 0.149 1.00 0.00 H new ATOM 0 H3 ASP A 1 7.295 -3.101 0.900 1.00 0.00 H new ATOM 0 HA ASP A 1 9.196 -1.403 -0.576 1.00 0.00 H new ATOM 0 HB2 ASP A 1 6.224 -0.846 -0.106 1.00 0.00 H new ATOM 0 HB3 ASP A 1 7.385 0.367 -0.609 1.00 0.00 H new ATOM 15 N VAL A 2 9.736 -0.726 1.790 1.00 0.00 N ATOM 16 CA VAL A 2 10.003 -0.048 3.086 1.00 0.00 C ATOM 17 C VAL A 2 10.091 1.447 2.797 1.00 0.00 C ATOM 18 O VAL A 2 10.598 2.222 3.581 1.00 0.00 O ATOM 19 CB VAL A 2 11.323 -0.569 3.675 1.00 0.00 C ATOM 20 CG1 VAL A 2 12.517 0.026 2.918 1.00 0.00 C ATOM 21 CG2 VAL A 2 11.411 -0.180 5.152 1.00 0.00 C ATOM 0 H VAL A 2 10.565 -0.970 1.248 1.00 0.00 H new ATOM 0 HA VAL A 2 9.214 -0.246 3.811 1.00 0.00 H new ATOM 0 HB VAL A 2 11.349 -1.654 3.577 1.00 0.00 H new ATOM 0 HG11 VAL A 2 13.445 -0.352 3.347 1.00 0.00 H new ATOM 0 HG12 VAL A 2 12.460 -0.259 1.867 1.00 0.00 H new ATOM 0 HG13 VAL A 2 12.496 1.113 3.001 1.00 0.00 H new ATOM 0 HG21 VAL A 2 12.347 -0.549 5.570 1.00 0.00 H new ATOM 0 HG22 VAL A 2 11.375 0.905 5.245 1.00 0.00 H new ATOM 0 HG23 VAL A 2 10.573 -0.619 5.694 1.00 0.00 H new ATOM 31 N ARG A 3 9.656 1.821 1.622 1.00 0.00 N ATOM 32 CA ARG A 3 9.747 3.231 1.156 1.00 0.00 C ATOM 33 C ARG A 3 9.237 3.270 -0.286 1.00 0.00 C ATOM 34 O ARG A 3 8.330 4.003 -0.623 1.00 0.00 O ATOM 35 CB ARG A 3 11.209 3.692 1.186 1.00 0.00 C ATOM 36 CG ARG A 3 11.283 5.214 1.335 1.00 0.00 C ATOM 37 CD ARG A 3 10.520 5.678 2.586 1.00 0.00 C ATOM 38 NE ARG A 3 10.489 4.585 3.603 1.00 0.00 N ATOM 39 CZ ARG A 3 9.681 4.649 4.628 1.00 0.00 C ATOM 40 NH1 ARG A 3 8.892 5.677 4.784 1.00 0.00 N ATOM 41 NH2 ARG A 3 9.663 3.671 5.487 1.00 0.00 N ATOM 0 H ARG A 3 9.229 1.185 0.948 1.00 0.00 H new ATOM 0 HA ARG A 3 9.158 3.886 1.798 1.00 0.00 H new ATOM 0 HB2 ARG A 3 11.732 3.213 2.014 1.00 0.00 H new ATOM 0 HB3 ARG A 3 11.713 3.384 0.270 1.00 0.00 H new ATOM 0 HG2 ARG A 3 12.325 5.527 1.402 1.00 0.00 H new ATOM 0 HG3 ARG A 3 10.863 5.691 0.450 1.00 0.00 H new ATOM 0 HD2 ARG A 3 10.999 6.563 3.006 1.00 0.00 H new ATOM 0 HD3 ARG A 3 9.503 5.963 2.316 1.00 0.00 H new ATOM 0 HE ARG A 3 11.105 3.779 3.496 1.00 0.00 H new ATOM 0 HH11 ARG A 3 8.904 6.437 4.104 1.00 0.00 H new ATOM 0 HH12 ARG A 3 8.264 5.721 5.586 1.00 0.00 H new ATOM 0 HH21 ARG A 3 10.275 2.866 5.356 1.00 0.00 H new ATOM 0 HH22 ARG A 3 9.037 3.710 6.291 1.00 0.00 H new ATOM 55 N LEU A 4 9.790 2.428 -1.116 1.00 0.00 N ATOM 56 CA LEU A 4 9.335 2.315 -2.529 1.00 0.00 C ATOM 57 C LEU A 4 10.135 1.189 -3.184 1.00 0.00 C ATOM 58 O LEU A 4 9.756 0.035 -3.159 1.00 0.00 O ATOM 59 CB LEU A 4 9.600 3.632 -3.276 1.00 0.00 C ATOM 60 CG LEU A 4 9.095 3.513 -4.718 1.00 0.00 C ATOM 61 CD1 LEU A 4 7.575 3.350 -4.723 1.00 0.00 C ATOM 62 CD2 LEU A 4 9.466 4.776 -5.497 1.00 0.00 C ATOM 0 H LEU A 4 10.555 1.801 -0.867 1.00 0.00 H new ATOM 0 HA LEU A 4 8.266 2.106 -2.566 1.00 0.00 H new ATOM 0 HB2 LEU A 4 9.097 4.457 -2.770 1.00 0.00 H new ATOM 0 HB3 LEU A 4 10.666 3.857 -3.270 1.00 0.00 H new ATOM 0 HG LEU A 4 9.556 2.643 -5.186 1.00 0.00 H new ATOM 0 HD11 LEU A 4 7.221 3.266 -5.751 1.00 0.00 H new ATOM 0 HD12 LEU A 4 7.304 2.450 -4.171 1.00 0.00 H new ATOM 0 HD13 LEU A 4 7.114 4.218 -4.251 1.00 0.00 H new ATOM 0 HD21 LEU A 4 9.106 4.690 -6.522 1.00 0.00 H new ATOM 0 HD22 LEU A 4 9.007 5.644 -5.023 1.00 0.00 H new ATOM 0 HD23 LEU A 4 10.549 4.896 -5.501 1.00 0.00 H new ATOM 74 N ALA A 5 11.293 1.515 -3.668 1.00 0.00 N ATOM 75 CA ALA A 5 12.221 0.498 -4.228 1.00 0.00 C ATOM 76 C ALA A 5 13.496 1.237 -4.595 1.00 0.00 C ATOM 77 O ALA A 5 14.585 0.852 -4.238 1.00 0.00 O ATOM 78 CB ALA A 5 11.612 -0.144 -5.479 1.00 0.00 C ATOM 0 H ALA A 5 11.647 2.471 -3.701 1.00 0.00 H new ATOM 0 HA ALA A 5 12.414 -0.297 -3.508 1.00 0.00 H new ATOM 0 HB1 ALA A 5 12.302 -0.887 -5.879 1.00 0.00 H new ATOM 0 HB2 ALA A 5 10.670 -0.627 -5.218 1.00 0.00 H new ATOM 0 HB3 ALA A 5 11.430 0.624 -6.231 1.00 0.00 H new ATOM 84 N LYS A 6 13.328 2.368 -5.207 1.00 0.00 N ATOM 85 CA LYS A 6 14.472 3.259 -5.515 1.00 0.00 C ATOM 86 C LYS A 6 15.105 3.735 -4.211 1.00 0.00 C ATOM 87 O LYS A 6 16.277 3.543 -3.970 1.00 0.00 O ATOM 88 CB LYS A 6 13.946 4.477 -6.278 1.00 0.00 C ATOM 89 CG LYS A 6 14.548 4.510 -7.681 1.00 0.00 C ATOM 90 CD LYS A 6 16.001 4.975 -7.590 1.00 0.00 C ATOM 91 CE LYS A 6 16.692 4.736 -8.932 1.00 0.00 C ATOM 92 NZ LYS A 6 16.352 5.842 -9.870 1.00 0.00 N ATOM 0 H LYS A 6 12.422 2.721 -5.515 1.00 0.00 H new ATOM 0 HA LYS A 6 15.212 2.724 -6.110 1.00 0.00 H new ATOM 0 HB2 LYS A 6 12.859 4.436 -6.340 1.00 0.00 H new ATOM 0 HB3 LYS A 6 14.201 5.391 -5.742 1.00 0.00 H new ATOM 0 HG2 LYS A 6 14.497 3.521 -8.135 1.00 0.00 H new ATOM 0 HG3 LYS A 6 13.977 5.184 -8.320 1.00 0.00 H new ATOM 0 HD2 LYS A 6 16.041 6.033 -7.331 1.00 0.00 H new ATOM 0 HD3 LYS A 6 16.520 4.433 -6.799 1.00 0.00 H new ATOM 0 HE2 LYS A 6 17.772 4.682 -8.793 1.00 0.00 H new ATOM 0 HE3 LYS A 6 16.377 3.780 -9.350 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 16.822 5.679 -10.783 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 15.322 5.873 -10.011 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 16.674 6.747 -9.471 1.00 0.00 H new ATOM 106 N THR A 7 14.334 4.394 -3.390 1.00 0.00 N ATOM 107 CA THR A 7 14.869 4.939 -2.116 1.00 0.00 C ATOM 108 C THR A 7 15.628 3.842 -1.381 1.00 0.00 C ATOM 109 O THR A 7 16.826 3.918 -1.179 1.00 0.00 O ATOM 110 CB THR A 7 13.696 5.436 -1.259 1.00 0.00 C ATOM 111 OG1 THR A 7 12.504 4.764 -1.665 1.00 0.00 O ATOM 112 CG2 THR A 7 13.524 6.946 -1.449 1.00 0.00 C ATOM 0 H THR A 7 13.344 4.579 -3.552 1.00 0.00 H new ATOM 0 HA THR A 7 15.548 5.768 -2.315 1.00 0.00 H new ATOM 0 HB THR A 7 13.895 5.228 -0.208 1.00 0.00 H new ATOM 0 HG1 THR A 7 11.732 5.348 -1.513 1.00 0.00 H new ATOM 0 HG21 THR A 7 12.691 7.297 -0.840 1.00 0.00 H new ATOM 0 HG22 THR A 7 14.437 7.457 -1.144 1.00 0.00 H new ATOM 0 HG23 THR A 7 13.321 7.160 -2.498 1.00 0.00 H new ATOM 120 N LEU A 8 14.937 2.817 -0.998 1.00 0.00 N ATOM 121 CA LEU A 8 15.598 1.698 -0.288 1.00 0.00 C ATOM 122 C LEU A 8 16.636 1.045 -1.207 1.00 0.00 C ATOM 123 O LEU A 8 17.739 0.743 -0.791 1.00 0.00 O ATOM 124 CB LEU A 8 14.539 0.677 0.125 1.00 0.00 C ATOM 125 CG LEU A 8 13.701 0.246 -1.087 1.00 0.00 C ATOM 126 CD1 LEU A 8 14.231 -1.080 -1.635 1.00 0.00 C ATOM 127 CD2 LEU A 8 12.243 0.067 -0.659 1.00 0.00 C ATOM 0 H LEU A 8 13.934 2.704 -1.147 1.00 0.00 H new ATOM 0 HA LEU A 8 16.106 2.071 0.601 1.00 0.00 H new ATOM 0 HB2 LEU A 8 15.020 -0.194 0.569 1.00 0.00 H new ATOM 0 HB3 LEU A 8 13.890 1.107 0.888 1.00 0.00 H new ATOM 0 HG LEU A 8 13.767 1.011 -1.861 1.00 0.00 H new ATOM 0 HD11 LEU A 8 13.634 -1.383 -2.495 1.00 0.00 H new ATOM 0 HD12 LEU A 8 15.270 -0.958 -1.940 1.00 0.00 H new ATOM 0 HD13 LEU A 8 14.167 -1.845 -0.861 1.00 0.00 H new ATOM 0 HD21 LEU A 8 11.646 -0.239 -1.518 1.00 0.00 H new ATOM 0 HD22 LEU A 8 12.182 -0.698 0.116 1.00 0.00 H new ATOM 0 HD23 LEU A 8 11.860 1.010 -0.269 1.00 0.00 H new ATOM 139 N GLY A 9 16.305 0.854 -2.456 1.00 0.00 N ATOM 140 CA GLY A 9 17.281 0.257 -3.410 1.00 0.00 C ATOM 141 C GLY A 9 18.550 1.103 -3.413 1.00 0.00 C ATOM 142 O GLY A 9 19.648 0.596 -3.278 1.00 0.00 O ATOM 0 H GLY A 9 15.397 1.087 -2.857 1.00 0.00 H new ATOM 0 HA2 GLY A 9 17.512 -0.768 -3.121 1.00 0.00 H new ATOM 0 HA3 GLY A 9 16.853 0.217 -4.411 1.00 0.00 H new ATOM 146 N LEU A 10 18.402 2.396 -3.528 1.00 0.00 N ATOM 147 CA LEU A 10 19.591 3.290 -3.495 1.00 0.00 C ATOM 148 C LEU A 10 20.305 3.108 -2.161 1.00 0.00 C ATOM 149 O LEU A 10 21.484 2.824 -2.113 1.00 0.00 O ATOM 150 CB LEU A 10 19.149 4.750 -3.642 1.00 0.00 C ATOM 151 CG LEU A 10 19.038 5.113 -5.126 1.00 0.00 C ATOM 152 CD1 LEU A 10 18.180 6.368 -5.282 1.00 0.00 C ATOM 153 CD2 LEU A 10 20.433 5.383 -5.697 1.00 0.00 C ATOM 0 H LEU A 10 17.506 2.870 -3.643 1.00 0.00 H new ATOM 0 HA LEU A 10 20.262 3.038 -4.316 1.00 0.00 H new ATOM 0 HB2 LEU A 10 18.189 4.900 -3.149 1.00 0.00 H new ATOM 0 HB3 LEU A 10 19.866 5.408 -3.150 1.00 0.00 H new ATOM 0 HG LEU A 10 18.578 4.284 -5.664 1.00 0.00 H new ATOM 0 HD11 LEU A 10 18.101 6.626 -6.338 1.00 0.00 H new ATOM 0 HD12 LEU A 10 17.185 6.181 -4.879 1.00 0.00 H new ATOM 0 HD13 LEU A 10 18.641 7.194 -4.740 1.00 0.00 H new ATOM 0 HD21 LEU A 10 20.350 5.641 -6.753 1.00 0.00 H new ATOM 0 HD22 LEU A 10 20.894 6.210 -5.156 1.00 0.00 H new ATOM 0 HD23 LEU A 10 21.049 4.491 -5.589 1.00 0.00 H new ATOM 165 N VAL A 11 19.589 3.219 -1.074 1.00 0.00 N ATOM 166 CA VAL A 11 20.222 2.996 0.252 1.00 0.00 C ATOM 167 C VAL A 11 20.956 1.655 0.219 1.00 0.00 C ATOM 168 O VAL A 11 22.127 1.568 0.541 1.00 0.00 O ATOM 169 CB VAL A 11 19.142 2.979 1.345 1.00 0.00 C ATOM 170 CG1 VAL A 11 19.796 2.826 2.723 1.00 0.00 C ATOM 171 CG2 VAL A 11 18.351 4.292 1.310 1.00 0.00 C ATOM 0 H VAL A 11 18.597 3.454 -1.050 1.00 0.00 H new ATOM 0 HA VAL A 11 20.927 3.798 0.472 1.00 0.00 H new ATOM 0 HB VAL A 11 18.471 2.139 1.165 1.00 0.00 H new ATOM 0 HG11 VAL A 11 19.024 2.815 3.493 1.00 0.00 H new ATOM 0 HG12 VAL A 11 20.357 1.892 2.758 1.00 0.00 H new ATOM 0 HG13 VAL A 11 20.472 3.662 2.900 1.00 0.00 H new ATOM 0 HG21 VAL A 11 17.586 4.277 2.086 1.00 0.00 H new ATOM 0 HG22 VAL A 11 19.027 5.129 1.484 1.00 0.00 H new ATOM 0 HG23 VAL A 11 17.877 4.405 0.335 1.00 0.00 H new ATOM 181 N LEU A 12 20.295 0.621 -0.227 1.00 0.00 N ATOM 182 CA LEU A 12 20.971 -0.699 -0.344 1.00 0.00 C ATOM 183 C LEU A 12 22.166 -0.558 -1.288 1.00 0.00 C ATOM 184 O LEU A 12 23.300 -0.783 -0.913 1.00 0.00 O ATOM 185 CB LEU A 12 19.990 -1.733 -0.909 1.00 0.00 C ATOM 186 CG LEU A 12 19.039 -2.210 0.196 1.00 0.00 C ATOM 187 CD1 LEU A 12 17.766 -2.778 -0.436 1.00 0.00 C ATOM 188 CD2 LEU A 12 19.723 -3.299 1.034 1.00 0.00 C ATOM 0 H LEU A 12 19.317 0.635 -0.515 1.00 0.00 H new ATOM 0 HA LEU A 12 21.310 -1.029 0.638 1.00 0.00 H new ATOM 0 HB2 LEU A 12 19.419 -1.296 -1.728 1.00 0.00 H new ATOM 0 HB3 LEU A 12 20.538 -2.581 -1.320 1.00 0.00 H new ATOM 0 HG LEU A 12 18.783 -1.368 0.839 1.00 0.00 H new ATOM 0 HD11 LEU A 12 17.090 -3.117 0.349 1.00 0.00 H new ATOM 0 HD12 LEU A 12 17.277 -2.004 -1.027 1.00 0.00 H new ATOM 0 HD13 LEU A 12 18.024 -3.618 -1.081 1.00 0.00 H new ATOM 0 HD21 LEU A 12 19.044 -3.635 1.818 1.00 0.00 H new ATOM 0 HD22 LEU A 12 19.983 -4.142 0.393 1.00 0.00 H new ATOM 0 HD23 LEU A 12 20.628 -2.895 1.487 1.00 0.00 H new ATOM 200 N ALA A 13 21.917 -0.182 -2.513 1.00 0.00 N ATOM 201 CA ALA A 13 23.027 -0.020 -3.493 1.00 0.00 C ATOM 202 C ALA A 13 24.120 0.865 -2.891 1.00 0.00 C ATOM 203 O ALA A 13 25.292 0.686 -3.157 1.00 0.00 O ATOM 204 CB ALA A 13 22.491 0.628 -4.773 1.00 0.00 C ATOM 0 H ALA A 13 20.987 0.021 -2.878 1.00 0.00 H new ATOM 0 HA ALA A 13 23.444 -0.999 -3.729 1.00 0.00 H new ATOM 0 HB1 ALA A 13 23.304 0.746 -5.489 1.00 0.00 H new ATOM 0 HB2 ALA A 13 21.716 -0.006 -5.205 1.00 0.00 H new ATOM 0 HB3 ALA A 13 22.070 1.606 -4.537 1.00 0.00 H new ATOM 210 N VAL A 14 23.744 1.834 -2.105 1.00 0.00 N ATOM 211 CA VAL A 14 24.759 2.747 -1.513 1.00 0.00 C ATOM 212 C VAL A 14 25.430 2.048 -0.331 1.00 0.00 C ATOM 213 O VAL A 14 26.639 1.971 -0.253 1.00 0.00 O ATOM 214 CB VAL A 14 24.077 4.038 -1.040 1.00 0.00 C ATOM 215 CG1 VAL A 14 25.088 4.914 -0.292 1.00 0.00 C ATOM 216 CG2 VAL A 14 23.543 4.809 -2.254 1.00 0.00 C ATOM 0 H VAL A 14 22.777 2.033 -1.847 1.00 0.00 H new ATOM 0 HA VAL A 14 25.511 2.998 -2.261 1.00 0.00 H new ATOM 0 HB VAL A 14 23.253 3.784 -0.373 1.00 0.00 H new ATOM 0 HG11 VAL A 14 24.599 5.829 0.042 1.00 0.00 H new ATOM 0 HG12 VAL A 14 25.471 4.371 0.572 1.00 0.00 H new ATOM 0 HG13 VAL A 14 25.914 5.166 -0.957 1.00 0.00 H new ATOM 0 HG21 VAL A 14 23.059 5.726 -1.918 1.00 0.00 H new ATOM 0 HG22 VAL A 14 24.370 5.058 -2.919 1.00 0.00 H new ATOM 0 HG23 VAL A 14 22.821 4.192 -2.788 1.00 0.00 H new ATOM 226 N LEU A 15 24.666 1.510 0.575 1.00 0.00 N ATOM 227 CA LEU A 15 25.290 0.801 1.720 1.00 0.00 C ATOM 228 C LEU A 15 26.113 -0.354 1.163 1.00 0.00 C ATOM 229 O LEU A 15 27.221 -0.590 1.593 1.00 0.00 O ATOM 230 CB LEU A 15 24.198 0.295 2.687 1.00 0.00 C ATOM 231 CG LEU A 15 24.392 -1.195 3.019 1.00 0.00 C ATOM 232 CD1 LEU A 15 23.852 -1.477 4.423 1.00 0.00 C ATOM 233 CD2 LEU A 15 23.634 -2.057 2.005 1.00 0.00 C ATOM 0 H LEU A 15 23.646 1.530 0.572 1.00 0.00 H new ATOM 0 HA LEU A 15 25.938 1.472 2.283 1.00 0.00 H new ATOM 0 HB2 LEU A 15 24.223 0.881 3.606 1.00 0.00 H new ATOM 0 HB3 LEU A 15 23.215 0.445 2.240 1.00 0.00 H new ATOM 0 HG LEU A 15 25.454 -1.436 2.976 1.00 0.00 H new ATOM 0 HD11 LEU A 15 23.988 -2.532 4.660 1.00 0.00 H new ATOM 0 HD12 LEU A 15 24.392 -0.869 5.149 1.00 0.00 H new ATOM 0 HD13 LEU A 15 22.791 -1.231 4.461 1.00 0.00 H new ATOM 0 HD21 LEU A 15 23.775 -3.111 2.246 1.00 0.00 H new ATOM 0 HD22 LEU A 15 22.572 -1.815 2.044 1.00 0.00 H new ATOM 0 HD23 LEU A 15 24.015 -1.859 1.003 1.00 0.00 H new ATOM 245 N LEU A 16 25.601 -1.029 0.169 1.00 0.00 N ATOM 246 CA LEU A 16 26.368 -2.136 -0.472 1.00 0.00 C ATOM 247 C LEU A 16 27.776 -1.641 -0.807 1.00 0.00 C ATOM 248 O LEU A 16 28.692 -2.421 -0.989 1.00 0.00 O ATOM 249 CB LEU A 16 25.646 -2.567 -1.761 1.00 0.00 C ATOM 250 CG LEU A 16 25.931 -4.043 -2.100 1.00 0.00 C ATOM 251 CD1 LEU A 16 27.327 -4.172 -2.718 1.00 0.00 C ATOM 252 CD2 LEU A 16 25.845 -4.912 -0.840 1.00 0.00 C ATOM 0 H LEU A 16 24.677 -0.860 -0.229 1.00 0.00 H new ATOM 0 HA LEU A 16 26.436 -2.986 0.206 1.00 0.00 H new ATOM 0 HB2 LEU A 16 24.572 -2.420 -1.645 1.00 0.00 H new ATOM 0 HB3 LEU A 16 25.967 -1.934 -2.588 1.00 0.00 H new ATOM 0 HG LEU A 16 25.182 -4.386 -2.814 1.00 0.00 H new ATOM 0 HD11 LEU A 16 27.524 -5.217 -2.956 1.00 0.00 H new ATOM 0 HD12 LEU A 16 27.378 -3.576 -3.629 1.00 0.00 H new ATOM 0 HD13 LEU A 16 28.073 -3.814 -2.009 1.00 0.00 H new ATOM 0 HD21 LEU A 16 26.049 -5.951 -1.100 1.00 0.00 H new ATOM 0 HD22 LEU A 16 26.579 -4.569 -0.111 1.00 0.00 H new ATOM 0 HD23 LEU A 16 24.845 -4.835 -0.412 1.00 0.00 H new ATOM 264 N ILE A 17 27.956 -0.350 -0.873 1.00 0.00 N ATOM 265 CA ILE A 17 29.299 0.203 -1.177 1.00 0.00 C ATOM 266 C ILE A 17 29.653 1.272 -0.134 1.00 0.00 C ATOM 267 O ILE A 17 30.500 2.116 -0.359 1.00 0.00 O ATOM 268 CB ILE A 17 29.273 0.799 -2.591 1.00 0.00 C ATOM 269 CG1 ILE A 17 30.696 1.132 -3.042 1.00 0.00 C ATOM 270 CG2 ILE A 17 28.422 2.068 -2.618 1.00 0.00 C ATOM 271 CD1 ILE A 17 30.729 1.223 -4.567 1.00 0.00 C ATOM 0 H ILE A 17 27.225 0.346 -0.728 1.00 0.00 H new ATOM 0 HA ILE A 17 30.058 -0.579 -1.136 1.00 0.00 H new ATOM 0 HB ILE A 17 28.838 0.064 -3.269 1.00 0.00 H new ATOM 0 HG12 ILE A 17 31.019 2.076 -2.602 1.00 0.00 H new ATOM 0 HG13 ILE A 17 31.389 0.365 -2.696 1.00 0.00 H new ATOM 0 HG21 ILE A 17 28.413 2.479 -3.628 1.00 0.00 H new ATOM 0 HG22 ILE A 17 27.403 1.829 -2.315 1.00 0.00 H new ATOM 0 HG23 ILE A 17 28.842 2.803 -1.931 1.00 0.00 H new ATOM 0 HD11 ILE A 17 31.741 1.460 -4.896 1.00 0.00 H new ATOM 0 HD12 ILE A 17 30.423 0.268 -4.995 1.00 0.00 H new ATOM 0 HD13 ILE A 17 30.047 2.005 -4.900 1.00 0.00 H new ATOM 283 N CYS A 18 29.012 1.244 1.006 1.00 0.00 N ATOM 284 CA CYS A 18 29.310 2.265 2.056 1.00 0.00 C ATOM 285 C CYS A 18 28.959 1.726 3.446 1.00 0.00 C ATOM 286 O CYS A 18 29.454 2.225 4.434 1.00 0.00 O ATOM 287 CB CYS A 18 28.492 3.531 1.786 1.00 0.00 C ATOM 288 SG CYS A 18 29.328 4.526 0.527 1.00 0.00 S ATOM 0 H CYS A 18 28.297 0.561 1.255 1.00 0.00 H new ATOM 0 HA CYS A 18 30.375 2.495 2.024 1.00 0.00 H new ATOM 0 HB2 CYS A 18 27.490 3.265 1.450 1.00 0.00 H new ATOM 0 HB3 CYS A 18 28.378 4.107 2.704 1.00 0.00 H new ATOM 0 HG CYS A 18 30.122 3.768 -0.169 1.00 0.00 H new ATOM 294 N TRP A 19 28.119 0.718 3.516 1.00 0.00 N ATOM 295 CA TRP A 19 27.701 0.112 4.833 1.00 0.00 C ATOM 296 C TRP A 19 28.264 0.911 6.022 1.00 0.00 C ATOM 297 O TRP A 19 27.716 1.933 6.392 1.00 0.00 O ATOM 298 CB TRP A 19 28.160 -1.358 4.913 1.00 0.00 C ATOM 299 CG TRP A 19 28.712 -1.794 3.595 1.00 0.00 C ATOM 300 CD1 TRP A 19 28.183 -2.762 2.812 1.00 0.00 C ATOM 301 CD2 TRP A 19 29.875 -1.284 2.888 1.00 0.00 C ATOM 302 NE1 TRP A 19 28.952 -2.878 1.671 1.00 0.00 N ATOM 303 CE2 TRP A 19 30.006 -1.990 1.673 1.00 0.00 C ATOM 304 CE3 TRP A 19 30.822 -0.287 3.183 1.00 0.00 C ATOM 305 CZ2 TRP A 19 31.037 -1.715 0.777 1.00 0.00 C ATOM 306 CZ3 TRP A 19 31.858 -0.006 2.283 1.00 0.00 C ATOM 307 CH2 TRP A 19 31.966 -0.719 1.084 1.00 0.00 C ATOM 0 H TRP A 19 27.694 0.278 2.700 1.00 0.00 H new ATOM 0 HA TRP A 19 26.613 0.150 4.889 1.00 0.00 H new ATOM 0 HB2 TRP A 19 28.918 -1.469 5.689 1.00 0.00 H new ATOM 0 HB3 TRP A 19 27.321 -1.995 5.194 1.00 0.00 H new ATOM 0 HD1 TRP A 19 27.305 -3.347 3.041 1.00 0.00 H new ATOM 0 HE1 TRP A 19 28.763 -3.540 0.918 1.00 0.00 H new ATOM 0 HE3 TRP A 19 30.750 0.265 4.108 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 31.117 -2.268 -0.147 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 32.577 0.765 2.516 1.00 0.00 H new ATOM 0 HH2 TRP A 19 32.768 -0.499 0.396 1.00 0.00 H new ATOM 318 N PHE A 20 29.380 0.498 6.580 1.00 0.00 N ATOM 319 CA PHE A 20 29.998 1.288 7.694 1.00 0.00 C ATOM 320 C PHE A 20 31.523 1.094 7.697 1.00 0.00 C ATOM 321 O PHE A 20 32.267 2.049 7.719 1.00 0.00 O ATOM 322 CB PHE A 20 29.435 0.874 9.075 1.00 0.00 C ATOM 323 CG PHE A 20 28.050 0.273 8.951 1.00 0.00 C ATOM 324 CD1 PHE A 20 26.941 1.103 8.739 1.00 0.00 C ATOM 325 CD2 PHE A 20 27.872 -1.117 9.057 1.00 0.00 C ATOM 326 CE1 PHE A 20 25.661 0.548 8.628 1.00 0.00 C ATOM 327 CE2 PHE A 20 26.593 -1.668 8.946 1.00 0.00 C ATOM 328 CZ PHE A 20 25.486 -0.837 8.731 1.00 0.00 C ATOM 0 H PHE A 20 29.886 -0.347 6.314 1.00 0.00 H new ATOM 0 HA PHE A 20 29.752 2.336 7.522 1.00 0.00 H new ATOM 0 HB2 PHE A 20 30.106 0.152 9.541 1.00 0.00 H new ATOM 0 HB3 PHE A 20 29.398 1.744 9.730 1.00 0.00 H new ATOM 0 HD1 PHE A 20 27.074 2.172 8.661 1.00 0.00 H new ATOM 0 HD2 PHE A 20 28.724 -1.759 9.224 1.00 0.00 H new ATOM 0 HE1 PHE A 20 24.808 1.189 8.463 1.00 0.00 H new ATOM 0 HE2 PHE A 20 26.458 -2.736 9.026 1.00 0.00 H new ATOM 0 HZ PHE A 20 24.498 -1.265 8.645 1.00 0.00 H new ATOM 338 N PRO A 21 31.994 -0.122 7.804 1.00 0.00 N ATOM 339 CA PRO A 21 33.444 -0.411 7.953 1.00 0.00 C ATOM 340 C PRO A 21 34.138 -0.725 6.623 1.00 0.00 C ATOM 341 O PRO A 21 35.281 -0.376 6.411 1.00 0.00 O ATOM 342 CB PRO A 21 33.433 -1.650 8.843 1.00 0.00 C ATOM 343 CG PRO A 21 32.141 -2.362 8.535 1.00 0.00 C ATOM 344 CD PRO A 21 31.223 -1.368 7.802 1.00 0.00 C ATOM 0 HA PRO A 21 33.994 0.442 8.352 1.00 0.00 H new ATOM 0 HB2 PRO A 21 34.291 -2.289 8.635 1.00 0.00 H new ATOM 0 HB3 PRO A 21 33.487 -1.376 9.897 1.00 0.00 H new ATOM 0 HG2 PRO A 21 32.326 -3.240 7.916 1.00 0.00 H new ATOM 0 HG3 PRO A 21 31.669 -2.713 9.453 1.00 0.00 H new ATOM 0 HD2 PRO A 21 31.001 -1.700 6.788 1.00 0.00 H new ATOM 0 HD3 PRO A 21 30.269 -1.250 8.315 1.00 0.00 H new ATOM 352 N VAL A 22 33.492 -1.476 5.776 1.00 0.00 N ATOM 353 CA VAL A 22 34.146 -1.934 4.523 1.00 0.00 C ATOM 354 C VAL A 22 34.626 -0.733 3.701 1.00 0.00 C ATOM 355 O VAL A 22 35.386 -0.889 2.775 1.00 0.00 O ATOM 356 CB VAL A 22 33.147 -2.766 3.706 1.00 0.00 C ATOM 357 CG1 VAL A 22 33.901 -3.669 2.727 1.00 0.00 C ATOM 358 CG2 VAL A 22 32.313 -3.642 4.650 1.00 0.00 C ATOM 0 H VAL A 22 32.531 -1.794 5.901 1.00 0.00 H new ATOM 0 HA VAL A 22 35.012 -2.547 4.774 1.00 0.00 H new ATOM 0 HB VAL A 22 32.494 -2.091 3.153 1.00 0.00 H new ATOM 0 HG11 VAL A 22 33.187 -4.257 2.150 1.00 0.00 H new ATOM 0 HG12 VAL A 22 34.496 -3.055 2.051 1.00 0.00 H new ATOM 0 HG13 VAL A 22 34.558 -4.339 3.282 1.00 0.00 H new ATOM 0 HG21 VAL A 22 31.605 -4.232 4.068 1.00 0.00 H new ATOM 0 HG22 VAL A 22 32.972 -4.310 5.204 1.00 0.00 H new ATOM 0 HG23 VAL A 22 31.769 -3.007 5.349 1.00 0.00 H new ATOM 368 N LEU A 23 34.232 0.466 4.046 1.00 0.00 N ATOM 369 CA LEU A 23 34.734 1.645 3.280 1.00 0.00 C ATOM 370 C LEU A 23 36.236 1.795 3.524 1.00 0.00 C ATOM 371 O LEU A 23 37.007 1.978 2.603 1.00 0.00 O ATOM 372 CB LEU A 23 33.995 2.925 3.706 1.00 0.00 C ATOM 373 CG LEU A 23 33.965 3.068 5.235 1.00 0.00 C ATOM 374 CD1 LEU A 23 35.184 3.869 5.710 1.00 0.00 C ATOM 375 CD2 LEU A 23 32.685 3.807 5.644 1.00 0.00 C ATOM 0 H LEU A 23 33.594 0.678 4.813 1.00 0.00 H new ATOM 0 HA LEU A 23 34.549 1.488 2.217 1.00 0.00 H new ATOM 0 HB2 LEU A 23 34.485 3.794 3.267 1.00 0.00 H new ATOM 0 HB3 LEU A 23 32.976 2.905 3.320 1.00 0.00 H new ATOM 0 HG LEU A 23 33.987 2.078 5.690 1.00 0.00 H new ATOM 0 HD11 LEU A 23 35.155 3.966 6.795 1.00 0.00 H new ATOM 0 HD12 LEU A 23 36.097 3.351 5.416 1.00 0.00 H new ATOM 0 HD13 LEU A 23 35.167 4.860 5.257 1.00 0.00 H new ATOM 0 HD21 LEU A 23 32.656 3.912 6.729 1.00 0.00 H new ATOM 0 HD22 LEU A 23 32.672 4.795 5.183 1.00 0.00 H new ATOM 0 HD23 LEU A 23 31.815 3.240 5.312 1.00 0.00 H new ATOM 387 N ALA A 24 36.668 1.635 4.747 1.00 0.00 N ATOM 388 CA ALA A 24 38.131 1.682 5.025 1.00 0.00 C ATOM 389 C ALA A 24 38.782 0.495 4.325 1.00 0.00 C ATOM 390 O ALA A 24 39.762 0.630 3.621 1.00 0.00 O ATOM 391 CB ALA A 24 38.385 1.590 6.536 1.00 0.00 C ATOM 0 H ALA A 24 36.074 1.475 5.560 1.00 0.00 H new ATOM 0 HA ALA A 24 38.550 2.620 4.660 1.00 0.00 H new ATOM 0 HB1 ALA A 24 39.457 1.625 6.727 1.00 0.00 H new ATOM 0 HB2 ALA A 24 37.899 2.426 7.038 1.00 0.00 H new ATOM 0 HB3 ALA A 24 37.979 0.653 6.917 1.00 0.00 H new ATOM 397 N LEU A 25 38.188 -0.656 4.457 1.00 0.00 N ATOM 398 CA LEU A 25 38.707 -1.850 3.741 1.00 0.00 C ATOM 399 C LEU A 25 38.610 -1.599 2.237 1.00 0.00 C ATOM 400 O LEU A 25 39.549 -1.788 1.496 1.00 0.00 O ATOM 401 CB LEU A 25 37.857 -3.073 4.106 1.00 0.00 C ATOM 402 CG LEU A 25 38.221 -3.561 5.515 1.00 0.00 C ATOM 403 CD1 LEU A 25 37.564 -2.662 6.565 1.00 0.00 C ATOM 404 CD2 LEU A 25 37.725 -4.995 5.705 1.00 0.00 C ATOM 0 H LEU A 25 37.362 -0.821 5.032 1.00 0.00 H new ATOM 0 HA LEU A 25 39.744 -2.033 4.024 1.00 0.00 H new ATOM 0 HB2 LEU A 25 36.798 -2.817 4.063 1.00 0.00 H new ATOM 0 HB3 LEU A 25 38.022 -3.871 3.382 1.00 0.00 H new ATOM 0 HG LEU A 25 39.304 -3.526 5.633 1.00 0.00 H new ATOM 0 HD11 LEU A 25 37.827 -3.015 7.562 1.00 0.00 H new ATOM 0 HD12 LEU A 25 37.915 -1.638 6.438 1.00 0.00 H new ATOM 0 HD13 LEU A 25 36.481 -2.692 6.444 1.00 0.00 H new ATOM 0 HD21 LEU A 25 37.984 -5.340 6.706 1.00 0.00 H new ATOM 0 HD22 LEU A 25 36.643 -5.025 5.580 1.00 0.00 H new ATOM 0 HD23 LEU A 25 38.194 -5.643 4.965 1.00 0.00 H new ATOM 416 N MET A 26 37.476 -1.161 1.784 1.00 0.00 N ATOM 417 CA MET A 26 37.301 -0.883 0.335 1.00 0.00 C ATOM 418 C MET A 26 38.379 0.103 -0.124 1.00 0.00 C ATOM 419 O MET A 26 38.863 0.034 -1.236 1.00 0.00 O ATOM 420 CB MET A 26 35.908 -0.287 0.105 1.00 0.00 C ATOM 421 CG MET A 26 35.745 0.106 -1.365 1.00 0.00 C ATOM 422 SD MET A 26 36.299 1.813 -1.600 1.00 0.00 S ATOM 423 CE MET A 26 36.387 1.777 -3.408 1.00 0.00 C ATOM 0 H MET A 26 36.653 -0.981 2.360 1.00 0.00 H new ATOM 0 HA MET A 26 37.396 -1.805 -0.238 1.00 0.00 H new ATOM 0 HB2 MET A 26 35.143 -1.011 0.384 1.00 0.00 H new ATOM 0 HB3 MET A 26 35.767 0.586 0.742 1.00 0.00 H new ATOM 0 HG2 MET A 26 36.324 -0.566 -1.998 1.00 0.00 H new ATOM 0 HG3 MET A 26 34.702 0.007 -1.665 1.00 0.00 H new ATOM 0 HE1 MET A 26 36.715 2.749 -3.776 1.00 0.00 H new ATOM 0 HE2 MET A 26 37.096 1.012 -3.723 1.00 0.00 H new ATOM 0 HE3 MET A 26 35.402 1.549 -3.816 1.00 0.00 H new ATOM 433 N ALA A 27 38.761 1.015 0.728 1.00 0.00 N ATOM 434 CA ALA A 27 39.810 2.004 0.347 1.00 0.00 C ATOM 435 C ALA A 27 41.198 1.389 0.538 1.00 0.00 C ATOM 436 O ALA A 27 42.199 1.988 0.190 1.00 0.00 O ATOM 437 CB ALA A 27 39.682 3.248 1.228 1.00 0.00 C ATOM 0 H ALA A 27 38.391 1.118 1.673 1.00 0.00 H new ATOM 0 HA ALA A 27 39.679 2.280 -0.699 1.00 0.00 H new ATOM 0 HB1 ALA A 27 40.449 3.971 0.950 1.00 0.00 H new ATOM 0 HB2 ALA A 27 38.696 3.692 1.089 1.00 0.00 H new ATOM 0 HB3 ALA A 27 39.810 2.968 2.274 1.00 0.00 H new ATOM 443 N HIS A 28 41.278 0.213 1.107 1.00 0.00 N ATOM 444 CA HIS A 28 42.615 -0.416 1.338 1.00 0.00 C ATOM 445 C HIS A 28 42.529 -1.919 1.062 1.00 0.00 C ATOM 446 O HIS A 28 43.140 -2.423 0.141 1.00 0.00 O ATOM 447 CB HIS A 28 43.048 -0.189 2.791 1.00 0.00 C ATOM 448 CG HIS A 28 44.437 -0.737 3.007 1.00 0.00 C ATOM 449 ND1 HIS A 28 45.180 -1.323 1.986 1.00 0.00 N ATOM 450 CD2 HIS A 28 45.232 -0.795 4.127 1.00 0.00 C ATOM 451 CE1 HIS A 28 46.362 -1.700 2.512 1.00 0.00 C ATOM 452 NE2 HIS A 28 46.441 -1.401 3.810 1.00 0.00 N ATOM 0 H HIS A 28 40.479 -0.338 1.421 1.00 0.00 H new ATOM 0 HA HIS A 28 43.346 0.036 0.667 1.00 0.00 H new ATOM 0 HB2 HIS A 28 43.028 0.876 3.023 1.00 0.00 H new ATOM 0 HB3 HIS A 28 42.347 -0.676 3.468 1.00 0.00 H new ATOM 0 HD2 HIS A 28 44.958 -0.426 5.104 1.00 0.00 H new ATOM 0 HE1 HIS A 28 47.148 -2.184 1.952 1.00 0.00 H new ATOM 0 HE2 HIS A 28 47.225 -1.580 4.438 1.00 0.00 H new ATOM 461 N SER A 29 41.737 -2.624 1.825 1.00 0.00 N ATOM 462 CA SER A 29 41.552 -4.086 1.589 1.00 0.00 C ATOM 463 C SER A 29 41.269 -4.323 0.108 1.00 0.00 C ATOM 464 O SER A 29 41.811 -5.224 -0.504 1.00 0.00 O ATOM 465 CB SER A 29 40.365 -4.578 2.419 1.00 0.00 C ATOM 466 OG SER A 29 40.536 -4.166 3.771 1.00 0.00 O ATOM 0 H SER A 29 41.205 -2.246 2.609 1.00 0.00 H new ATOM 0 HA SER A 29 42.453 -4.627 1.879 1.00 0.00 H new ATOM 0 HB2 SER A 29 39.434 -4.176 2.019 1.00 0.00 H new ATOM 0 HB3 SER A 29 40.293 -5.664 2.364 1.00 0.00 H new ATOM 0 HG SER A 29 40.407 -4.934 4.366 1.00 0.00 H new ATOM 472 N LEU A 30 40.459 -3.489 -0.482 1.00 0.00 N ATOM 473 CA LEU A 30 40.178 -3.620 -1.940 1.00 0.00 C ATOM 474 C LEU A 30 40.945 -2.530 -2.687 1.00 0.00 C ATOM 475 O LEU A 30 40.499 -2.034 -3.704 1.00 0.00 O ATOM 476 CB LEU A 30 38.678 -3.453 -2.193 1.00 0.00 C ATOM 477 CG LEU A 30 37.926 -4.718 -1.759 1.00 0.00 C ATOM 478 CD1 LEU A 30 37.902 -4.818 -0.231 1.00 0.00 C ATOM 479 CD2 LEU A 30 36.490 -4.658 -2.282 1.00 0.00 C ATOM 0 H LEU A 30 39.978 -2.720 -0.016 1.00 0.00 H new ATOM 0 HA LEU A 30 40.491 -4.604 -2.290 1.00 0.00 H new ATOM 0 HB2 LEU A 30 38.302 -2.590 -1.643 1.00 0.00 H new ATOM 0 HB3 LEU A 30 38.499 -3.259 -3.251 1.00 0.00 H new ATOM 0 HG LEU A 30 38.434 -5.592 -2.167 1.00 0.00 H new ATOM 0 HD11 LEU A 30 37.366 -5.719 0.066 1.00 0.00 H new ATOM 0 HD12 LEU A 30 38.923 -4.862 0.147 1.00 0.00 H new ATOM 0 HD13 LEU A 30 37.399 -3.944 0.183 1.00 0.00 H new ATOM 0 HD21 LEU A 30 35.953 -5.556 -1.975 1.00 0.00 H new ATOM 0 HD22 LEU A 30 35.991 -3.779 -1.874 1.00 0.00 H new ATOM 0 HD23 LEU A 30 36.501 -4.596 -3.370 1.00 0.00 H new ATOM 491 N ALA A 31 42.087 -2.143 -2.178 1.00 0.00 N ATOM 492 CA ALA A 31 42.890 -1.073 -2.841 1.00 0.00 C ATOM 493 C ALA A 31 42.878 -1.295 -4.354 1.00 0.00 C ATOM 494 O ALA A 31 43.513 -2.202 -4.859 1.00 0.00 O ATOM 495 CB ALA A 31 44.331 -1.124 -2.328 1.00 0.00 C ATOM 0 H ALA A 31 42.499 -2.525 -1.327 1.00 0.00 H new ATOM 0 HA ALA A 31 42.459 -0.098 -2.612 1.00 0.00 H new ATOM 0 HB1 ALA A 31 44.917 -0.343 -2.812 1.00 0.00 H new ATOM 0 HB2 ALA A 31 44.339 -0.968 -1.249 1.00 0.00 H new ATOM 0 HB3 ALA A 31 44.764 -2.098 -2.557 1.00 0.00 H new ATOM 501 N THR A 32 42.156 -0.484 -5.070 1.00 0.00 N ATOM 502 CA THR A 32 42.088 -0.641 -6.546 1.00 0.00 C ATOM 503 C THR A 32 42.067 0.748 -7.177 1.00 0.00 C ATOM 504 O THR A 32 42.984 1.139 -7.870 1.00 0.00 O ATOM 505 CB THR A 32 40.807 -1.402 -6.921 1.00 0.00 C ATOM 506 OG1 THR A 32 39.844 -1.246 -5.883 1.00 0.00 O ATOM 507 CG2 THR A 32 41.117 -2.890 -7.105 1.00 0.00 C ATOM 0 H THR A 32 41.605 0.287 -4.693 1.00 0.00 H new ATOM 0 HA THR A 32 42.950 -1.201 -6.907 1.00 0.00 H new ATOM 0 HB THR A 32 40.413 -1.000 -7.854 1.00 0.00 H new ATOM 0 HG1 THR A 32 40.016 -1.902 -5.176 1.00 0.00 H new ATOM 0 HG21 THR A 32 40.203 -3.422 -7.371 1.00 0.00 H new ATOM 0 HG22 THR A 32 41.853 -3.013 -7.900 1.00 0.00 H new ATOM 0 HG23 THR A 32 41.516 -3.296 -6.176 1.00 0.00 H new ATOM 515 N THR A 33 41.048 1.512 -6.895 1.00 0.00 N ATOM 516 CA THR A 33 40.973 2.898 -7.423 1.00 0.00 C ATOM 517 C THR A 33 40.525 3.820 -6.290 1.00 0.00 C ATOM 518 O THR A 33 41.162 4.834 -6.085 1.00 0.00 O ATOM 519 CB THR A 33 39.953 2.948 -8.564 1.00 0.00 C ATOM 520 OG1 THR A 33 38.666 2.624 -8.052 1.00 0.00 O ATOM 521 CG2 THR A 33 40.338 1.940 -9.646 1.00 0.00 C ATOM 522 OXT THR A 33 39.562 3.476 -5.629 1.00 0.00 O ATOM 0 H THR A 33 40.258 1.230 -6.315 1.00 0.00 H new ATOM 0 HA THR A 33 41.945 3.216 -7.800 1.00 0.00 H new ATOM 0 HB THR A 33 39.939 3.949 -8.996 1.00 0.00 H new ATOM 0 HG1 THR A 33 38.649 2.782 -7.085 1.00 0.00 H new ATOM 0 HG21 THR A 33 39.609 1.979 -10.456 1.00 0.00 H new ATOM 0 HG22 THR A 33 41.326 2.184 -10.035 1.00 0.00 H new ATOM 0 HG23 THR A 33 40.353 0.937 -9.220 1.00 0.00 H new TER 530 THR A 33