USER MOD reduce.3.24.130724 H: found=0, std=0, add=330, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 331 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 36 GLN : amide:sc= -3.85! C(o=-5.2!,f=-9.4!) USER MOD Set 1.2: A 38 ASN : amide:sc= -1.38 X(o=-5.2,f=-5.2) USER MOD Set 2.1: A 32 TYR OH : rot 177:sc= 1.24 USER MOD Set 2.2: A 40 MET CE :methyl 139:sc= -0.153 (180deg=-0.423) USER MOD Single : A 7 MET CE :methyl -115:sc= -1.2 (180deg=-2.77!) USER MOD Single : A 9 THR OG1 : rot 140:sc= -0.528 USER MOD Single : A 10 LYS NZ :NH3+ 176:sc= 0.823 (180deg=0.713) USER MOD Single : A 14 MET CE :methyl -164:sc= -0.0844 (180deg=-0.479) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.00124 USER MOD Single : A 20 LYS NZ :NH3+ 159:sc= -0.0509 (180deg=-0.392) USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot 180:sc= -1.12 USER MOD Single : A 33 HIS : no HE2:sc= 0.987 K(o=0.99,f=-4.4!) USER MOD Single : A 35 GLN : amide:sc= -0.671 X(o=-0.67,f=-0.67) USER MOD Single : A 41 GLN : amide:sc= 0 X(o=0,f=-0.45) USER MOD Single : A 43 ASN : amide:sc= 0.116 K(o=0.12,f=-7!) USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 49 GLN : amide:sc= -0.15 X(o=-0.15,f=0.096) USER MOD ----------------------------------------------------------------- ATOM 34 N VAL A 6 1.963 1.519 9.653 1.00 0.00 N ATOM 35 CA VAL A 6 1.495 2.731 8.995 1.00 0.00 C ATOM 36 C VAL A 6 2.107 2.881 7.614 1.00 0.00 C ATOM 37 O VAL A 6 3.308 2.684 7.424 1.00 0.00 O ATOM 38 CB VAL A 6 1.773 4.007 9.819 1.00 0.00 C ATOM 39 CG1 VAL A 6 0.778 4.125 10.960 1.00 0.00 C ATOM 40 CG2 VAL A 6 3.201 4.020 10.345 1.00 0.00 C ATOM 0 HA VAL A 6 0.414 2.620 8.905 1.00 0.00 H new ATOM 0 HB VAL A 6 1.653 4.869 9.163 1.00 0.00 H new ATOM 0 HG11 VAL A 6 0.986 5.029 11.532 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -0.233 4.175 10.557 1.00 0.00 H new ATOM 0 HG13 VAL A 6 0.866 3.255 11.611 1.00 0.00 H new ATOM 0 HG21 VAL A 6 3.368 4.930 10.921 1.00 0.00 H new ATOM 0 HG22 VAL A 6 3.361 3.151 10.984 1.00 0.00 H new ATOM 0 HG23 VAL A 6 3.898 3.988 9.507 1.00 0.00 H new ATOM 50 N MET A 7 1.265 3.217 6.656 1.00 0.00 N ATOM 51 CA MET A 7 1.702 3.417 5.289 1.00 0.00 C ATOM 52 C MET A 7 1.554 4.880 4.894 1.00 0.00 C ATOM 53 O MET A 7 0.449 5.351 4.616 1.00 0.00 O ATOM 54 CB MET A 7 0.897 2.518 4.343 1.00 0.00 C ATOM 55 CG MET A 7 1.264 2.678 2.875 1.00 0.00 C ATOM 56 SD MET A 7 0.420 1.489 1.816 1.00 0.00 S ATOM 57 CE MET A 7 -1.294 1.916 2.111 1.00 0.00 C ATOM 0 H MET A 7 0.265 3.358 6.802 1.00 0.00 H new ATOM 0 HA MET A 7 2.755 3.147 5.213 1.00 0.00 H new ATOM 0 HB2 MET A 7 1.046 1.478 4.633 1.00 0.00 H new ATOM 0 HB3 MET A 7 -0.164 2.735 4.467 1.00 0.00 H new ATOM 0 HG2 MET A 7 1.016 3.688 2.550 1.00 0.00 H new ATOM 0 HG3 MET A 7 2.342 2.562 2.759 1.00 0.00 H new ATOM 0 HE1 MET A 7 -1.797 1.083 2.602 1.00 0.00 H new ATOM 0 HE2 MET A 7 -1.345 2.798 2.749 1.00 0.00 H new ATOM 0 HE3 MET A 7 -1.785 2.127 1.161 1.00 0.00 H new ATOM 67 N ALA A 8 2.662 5.607 4.910 1.00 0.00 N ATOM 68 CA ALA A 8 2.672 6.970 4.415 1.00 0.00 C ATOM 69 C ALA A 8 2.768 6.931 2.902 1.00 0.00 C ATOM 70 O ALA A 8 3.693 6.333 2.347 1.00 0.00 O ATOM 71 CB ALA A 8 3.823 7.763 5.017 1.00 0.00 C ATOM 0 H ALA A 8 3.561 5.275 5.260 1.00 0.00 H new ATOM 0 HA ALA A 8 1.751 7.474 4.710 1.00 0.00 H new ATOM 0 HB1 ALA A 8 3.806 8.781 4.628 1.00 0.00 H new ATOM 0 HB2 ALA A 8 3.720 7.787 6.102 1.00 0.00 H new ATOM 0 HB3 ALA A 8 4.769 7.289 4.753 1.00 0.00 H new ATOM 77 N THR A 9 1.806 7.536 2.236 1.00 0.00 N ATOM 78 CA THR A 9 1.701 7.401 0.796 1.00 0.00 C ATOM 79 C THR A 9 2.182 8.641 0.053 1.00 0.00 C ATOM 80 O THR A 9 2.617 9.619 0.659 1.00 0.00 O ATOM 81 CB THR A 9 0.257 7.091 0.379 1.00 0.00 C ATOM 82 OG1 THR A 9 -0.633 8.029 0.991 1.00 0.00 O ATOM 83 CG2 THR A 9 -0.134 5.676 0.776 1.00 0.00 C ATOM 0 H THR A 9 1.090 8.122 2.664 1.00 0.00 H new ATOM 0 HA THR A 9 2.352 6.571 0.521 1.00 0.00 H new ATOM 0 HB THR A 9 0.187 7.173 -0.706 1.00 0.00 H new ATOM 0 HG1 THR A 9 -1.327 8.287 0.350 1.00 0.00 H new ATOM 0 HG21 THR A 9 -1.162 5.483 0.469 1.00 0.00 H new ATOM 0 HG22 THR A 9 0.531 4.964 0.287 1.00 0.00 H new ATOM 0 HG23 THR A 9 -0.052 5.566 1.857 1.00 0.00 H new ATOM 91 N LYS A 10 2.095 8.559 -1.270 1.00 0.00 N ATOM 92 CA LYS A 10 2.506 9.615 -2.190 1.00 0.00 C ATOM 93 C LYS A 10 1.940 10.978 -1.793 1.00 0.00 C ATOM 94 O LYS A 10 2.644 11.986 -1.819 1.00 0.00 O ATOM 95 CB LYS A 10 2.009 9.242 -3.587 1.00 0.00 C ATOM 96 CG LYS A 10 2.474 10.160 -4.703 1.00 0.00 C ATOM 97 CD LYS A 10 2.070 9.591 -6.052 1.00 0.00 C ATOM 98 CE LYS A 10 0.555 9.456 -6.148 1.00 0.00 C ATOM 99 NZ LYS A 10 0.131 8.610 -7.295 1.00 0.00 N ATOM 0 H LYS A 10 1.727 7.735 -1.745 1.00 0.00 H new ATOM 0 HA LYS A 10 3.592 9.699 -2.164 1.00 0.00 H new ATOM 0 HB2 LYS A 10 2.336 8.227 -3.813 1.00 0.00 H new ATOM 0 HB3 LYS A 10 0.919 9.231 -3.577 1.00 0.00 H new ATOM 0 HG2 LYS A 10 2.040 11.151 -4.573 1.00 0.00 H new ATOM 0 HG3 LYS A 10 3.557 10.278 -4.659 1.00 0.00 H new ATOM 0 HD2 LYS A 10 2.434 10.239 -6.849 1.00 0.00 H new ATOM 0 HD3 LYS A 10 2.537 8.617 -6.196 1.00 0.00 H new ATOM 0 HE2 LYS A 10 0.172 9.026 -5.222 1.00 0.00 H new ATOM 0 HE3 LYS A 10 0.111 10.446 -6.247 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -0.902 8.494 -7.277 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 0.413 9.067 -8.186 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 0.586 7.677 -7.225 1.00 0.00 H new ATOM 113 N ASP A 11 0.671 10.994 -1.414 1.00 0.00 N ATOM 114 CA ASP A 11 -0.020 12.238 -1.093 1.00 0.00 C ATOM 115 C ASP A 11 0.354 12.745 0.295 1.00 0.00 C ATOM 116 O ASP A 11 -0.105 13.804 0.725 1.00 0.00 O ATOM 117 CB ASP A 11 -1.534 12.048 -1.181 1.00 0.00 C ATOM 118 CG ASP A 11 -2.006 11.823 -2.600 1.00 0.00 C ATOM 119 OD1 ASP A 11 -2.302 12.816 -3.293 1.00 0.00 O ATOM 120 OD2 ASP A 11 -2.083 10.654 -3.033 1.00 0.00 O ATOM 0 H ASP A 11 0.095 10.157 -1.320 1.00 0.00 H new ATOM 0 HA ASP A 11 0.294 12.983 -1.824 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -1.827 11.198 -0.565 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -2.032 12.926 -0.770 1.00 0.00 H new ATOM 125 N GLY A 12 1.175 11.983 0.998 1.00 0.00 N ATOM 126 CA GLY A 12 1.600 12.381 2.323 1.00 0.00 C ATOM 127 C GLY A 12 0.653 11.906 3.405 1.00 0.00 C ATOM 128 O GLY A 12 0.943 12.043 4.592 1.00 0.00 O ATOM 0 H GLY A 12 1.556 11.094 0.674 1.00 0.00 H new ATOM 0 HA2 GLY A 12 2.596 11.982 2.516 1.00 0.00 H new ATOM 0 HA3 GLY A 12 1.678 13.467 2.365 1.00 0.00 H new ATOM 132 N ARG A 13 -0.479 11.342 2.999 1.00 0.00 N ATOM 133 CA ARG A 13 -1.465 10.852 3.954 1.00 0.00 C ATOM 134 C ARG A 13 -0.988 9.554 4.593 1.00 0.00 C ATOM 135 O ARG A 13 -0.485 8.654 3.911 1.00 0.00 O ATOM 136 CB ARG A 13 -2.835 10.651 3.285 1.00 0.00 C ATOM 137 CG ARG A 13 -2.803 9.730 2.080 1.00 0.00 C ATOM 138 CD ARG A 13 -4.181 9.543 1.462 1.00 0.00 C ATOM 139 NE ARG A 13 -4.792 10.813 1.071 1.00 0.00 N ATOM 140 CZ ARG A 13 -5.115 11.138 -0.182 1.00 0.00 C ATOM 141 NH1 ARG A 13 -4.870 10.298 -1.179 1.00 0.00 N ATOM 142 NH2 ARG A 13 -5.675 12.315 -0.435 1.00 0.00 N ATOM 0 H ARG A 13 -0.736 11.213 2.020 1.00 0.00 H new ATOM 0 HA ARG A 13 -1.580 11.604 4.734 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -3.531 10.247 4.020 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -3.224 11.622 2.977 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -2.123 10.137 1.332 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -2.405 8.760 2.377 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -4.100 8.897 0.588 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -4.830 9.034 2.175 1.00 0.00 H new ATOM 0 HE ARG A 13 -4.984 11.495 1.805 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -4.432 9.396 -0.990 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -5.120 10.554 -2.134 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -5.857 12.968 0.327 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -5.923 12.567 -1.392 1.00 0.00 H new ATOM 156 N MET A 14 -1.132 9.477 5.905 1.00 0.00 N ATOM 157 CA MET A 14 -0.728 8.297 6.653 1.00 0.00 C ATOM 158 C MET A 14 -1.896 7.336 6.782 1.00 0.00 C ATOM 159 O MET A 14 -2.907 7.651 7.412 1.00 0.00 O ATOM 160 CB MET A 14 -0.222 8.678 8.046 1.00 0.00 C ATOM 161 CG MET A 14 0.201 7.477 8.882 1.00 0.00 C ATOM 162 SD MET A 14 0.644 7.916 10.574 1.00 0.00 S ATOM 163 CE MET A 14 2.013 9.036 10.287 1.00 0.00 C ATOM 0 H MET A 14 -1.528 10.222 6.478 1.00 0.00 H new ATOM 0 HA MET A 14 0.083 7.813 6.109 1.00 0.00 H new ATOM 0 HB2 MET A 14 0.624 9.358 7.944 1.00 0.00 H new ATOM 0 HB3 MET A 14 -1.006 9.222 8.574 1.00 0.00 H new ATOM 0 HG2 MET A 14 -0.612 6.751 8.902 1.00 0.00 H new ATOM 0 HG3 MET A 14 1.051 6.990 8.404 1.00 0.00 H new ATOM 0 HE1 MET A 14 2.573 9.171 11.212 1.00 0.00 H new ATOM 0 HE2 MET A 14 2.670 8.620 9.523 1.00 0.00 H new ATOM 0 HE3 MET A 14 1.630 10.000 9.951 1.00 0.00 H new ATOM 173 N ILE A 15 -1.762 6.174 6.173 1.00 0.00 N ATOM 174 CA ILE A 15 -2.795 5.160 6.237 1.00 0.00 C ATOM 175 C ILE A 15 -2.491 4.158 7.341 1.00 0.00 C ATOM 176 O ILE A 15 -1.396 3.595 7.397 1.00 0.00 O ATOM 177 CB ILE A 15 -2.943 4.426 4.885 1.00 0.00 C ATOM 178 CG1 ILE A 15 -3.359 5.418 3.791 1.00 0.00 C ATOM 179 CG2 ILE A 15 -3.949 3.286 4.995 1.00 0.00 C ATOM 180 CD1 ILE A 15 -3.505 4.792 2.419 1.00 0.00 C ATOM 0 H ILE A 15 -0.943 5.908 5.626 1.00 0.00 H new ATOM 0 HA ILE A 15 -3.737 5.660 6.460 1.00 0.00 H new ATOM 0 HB ILE A 15 -1.979 3.995 4.615 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -4.306 5.878 4.072 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -2.620 6.217 3.738 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -4.037 2.784 4.032 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -3.610 2.573 5.746 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -4.921 3.685 5.286 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -3.801 5.556 1.700 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -2.553 4.357 2.115 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -4.266 4.012 2.454 1.00 0.00 H new ATOM 192 N LEU A 16 -3.454 3.970 8.230 1.00 0.00 N ATOM 193 CA LEU A 16 -3.328 2.994 9.296 1.00 0.00 C ATOM 194 C LEU A 16 -3.520 1.598 8.723 1.00 0.00 C ATOM 195 O LEU A 16 -4.611 1.236 8.290 1.00 0.00 O ATOM 196 CB LEU A 16 -4.352 3.248 10.414 1.00 0.00 C ATOM 197 CG LEU A 16 -4.198 4.560 11.199 1.00 0.00 C ATOM 198 CD1 LEU A 16 -2.765 4.740 11.675 1.00 0.00 C ATOM 199 CD2 LEU A 16 -4.644 5.760 10.369 1.00 0.00 C ATOM 0 H LEU A 16 -4.335 4.484 8.232 1.00 0.00 H new ATOM 0 HA LEU A 16 -2.333 3.084 9.731 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -5.349 3.228 9.974 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -4.299 2.419 11.120 1.00 0.00 H new ATOM 0 HG LEU A 16 -4.846 4.500 12.073 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -2.680 5.675 12.228 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -2.490 3.908 12.324 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -2.096 4.765 10.815 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -4.522 6.672 10.953 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -4.037 5.824 9.466 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -5.692 5.643 10.094 1.00 0.00 H new ATOM 211 N THR A 17 -2.454 0.832 8.704 1.00 0.00 N ATOM 212 CA THR A 17 -2.481 -0.494 8.124 1.00 0.00 C ATOM 213 C THR A 17 -2.345 -1.570 9.193 1.00 0.00 C ATOM 214 O THR A 17 -1.840 -1.318 10.289 1.00 0.00 O ATOM 215 CB THR A 17 -1.348 -0.664 7.084 1.00 0.00 C ATOM 216 OG1 THR A 17 -0.142 -0.051 7.557 1.00 0.00 O ATOM 217 CG2 THR A 17 -1.736 -0.055 5.746 1.00 0.00 C ATOM 0 H THR A 17 -1.549 1.106 9.087 1.00 0.00 H new ATOM 0 HA THR A 17 -3.446 -0.608 7.630 1.00 0.00 H new ATOM 0 HB THR A 17 -1.182 -1.732 6.945 1.00 0.00 H new ATOM 0 HG1 THR A 17 0.567 -0.167 6.891 1.00 0.00 H new ATOM 0 HG21 THR A 17 -0.921 -0.189 5.035 1.00 0.00 H new ATOM 0 HG22 THR A 17 -2.632 -0.548 5.368 1.00 0.00 H new ATOM 0 HG23 THR A 17 -1.934 1.009 5.874 1.00 0.00 H new ATOM 225 N ASP A 18 -2.826 -2.764 8.869 1.00 0.00 N ATOM 226 CA ASP A 18 -2.491 -3.967 9.627 1.00 0.00 C ATOM 227 C ASP A 18 -0.998 -4.219 9.454 1.00 0.00 C ATOM 228 O ASP A 18 -0.342 -4.876 10.264 1.00 0.00 O ATOM 229 CB ASP A 18 -3.323 -5.148 9.110 1.00 0.00 C ATOM 230 CG ASP A 18 -2.808 -6.500 9.560 1.00 0.00 C ATOM 231 OD1 ASP A 18 -2.982 -6.844 10.747 1.00 0.00 O ATOM 232 OD2 ASP A 18 -2.245 -7.232 8.715 1.00 0.00 O ATOM 0 H ASP A 18 -3.453 -2.927 8.082 1.00 0.00 H new ATOM 0 HA ASP A 18 -2.718 -3.845 10.686 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -4.353 -5.031 9.448 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -3.340 -5.120 8.020 1.00 0.00 H new ATOM 237 N GLY A 19 -0.490 -3.653 8.368 1.00 0.00 N ATOM 238 CA GLY A 19 0.934 -3.604 8.101 1.00 0.00 C ATOM 239 C GLY A 19 1.358 -4.756 7.246 1.00 0.00 C ATOM 240 O GLY A 19 0.497 -5.453 6.700 1.00 0.00 O ATOM 0 H GLY A 19 -1.061 -3.213 7.646 1.00 0.00 H new ATOM 0 HA2 GLY A 19 1.183 -2.666 7.604 1.00 0.00 H new ATOM 0 HA3 GLY A 19 1.485 -3.622 9.041 1.00 0.00 H new ATOM 244 N LYS A 20 2.667 -4.954 7.086 1.00 0.00 N ATOM 245 CA LYS A 20 3.128 -6.260 6.637 1.00 0.00 C ATOM 246 C LYS A 20 2.666 -6.567 5.207 1.00 0.00 C ATOM 247 O LYS A 20 2.038 -7.599 4.957 1.00 0.00 O ATOM 248 CB LYS A 20 2.670 -7.352 7.615 1.00 0.00 C ATOM 249 CG LYS A 20 2.984 -7.029 9.071 1.00 0.00 C ATOM 250 CD LYS A 20 2.602 -8.167 10.004 1.00 0.00 C ATOM 251 CE LYS A 20 3.635 -9.281 9.982 1.00 0.00 C ATOM 252 NZ LYS A 20 4.934 -8.838 10.557 1.00 0.00 N ATOM 0 H LYS A 20 3.395 -4.259 7.253 1.00 0.00 H new ATOM 0 HA LYS A 20 4.218 -6.243 6.622 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.595 -7.499 7.507 1.00 0.00 H new ATOM 0 HB3 LYS A 20 3.150 -8.294 7.348 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.048 -6.818 9.174 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.450 -6.125 9.365 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.499 -7.786 11.020 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.630 -8.566 9.713 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.260 -10.136 10.545 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.787 -9.617 8.956 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 5.483 -9.669 10.855 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 5.469 -8.308 9.839 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 4.759 -8.226 11.380 1.00 0.00 H new ATOM 266 N PRO A 21 2.978 -5.677 4.245 1.00 0.00 N ATOM 267 CA PRO A 21 2.431 -5.757 2.895 1.00 0.00 C ATOM 268 C PRO A 21 3.219 -6.676 1.964 1.00 0.00 C ATOM 269 O PRO A 21 4.435 -6.830 2.092 1.00 0.00 O ATOM 270 CB PRO A 21 2.521 -4.311 2.420 1.00 0.00 C ATOM 271 CG PRO A 21 3.734 -3.761 3.100 1.00 0.00 C ATOM 272 CD PRO A 21 3.901 -4.534 4.389 1.00 0.00 C ATOM 0 HA PRO A 21 1.427 -6.181 2.891 1.00 0.00 H new ATOM 0 HB2 PRO A 21 2.616 -4.256 1.336 1.00 0.00 H new ATOM 0 HB3 PRO A 21 1.627 -3.749 2.690 1.00 0.00 H new ATOM 0 HG2 PRO A 21 4.615 -3.870 2.467 1.00 0.00 H new ATOM 0 HG3 PRO A 21 3.615 -2.696 3.300 1.00 0.00 H new ATOM 0 HD2 PRO A 21 4.930 -4.867 4.524 1.00 0.00 H new ATOM 0 HD3 PRO A 21 3.648 -3.924 5.256 1.00 0.00 H new ATOM 280 N GLU A 22 2.505 -7.271 1.020 1.00 0.00 N ATOM 281 CA GLU A 22 3.105 -8.128 0.010 1.00 0.00 C ATOM 282 C GLU A 22 3.070 -7.448 -1.354 1.00 0.00 C ATOM 283 O GLU A 22 2.001 -7.153 -1.885 1.00 0.00 O ATOM 284 CB GLU A 22 2.371 -9.468 -0.053 1.00 0.00 C ATOM 285 CG GLU A 22 2.882 -10.494 0.945 1.00 0.00 C ATOM 286 CD GLU A 22 4.355 -10.801 0.753 1.00 0.00 C ATOM 287 OE1 GLU A 22 4.747 -11.194 -0.366 1.00 0.00 O ATOM 288 OE2 GLU A 22 5.128 -10.658 1.723 1.00 0.00 O ATOM 0 H GLU A 22 1.493 -7.173 0.933 1.00 0.00 H new ATOM 0 HA GLU A 22 4.144 -8.309 0.284 1.00 0.00 H new ATOM 0 HB2 GLU A 22 1.309 -9.299 0.125 1.00 0.00 H new ATOM 0 HB3 GLU A 22 2.464 -9.876 -1.059 1.00 0.00 H new ATOM 0 HG2 GLU A 22 2.719 -10.125 1.958 1.00 0.00 H new ATOM 0 HG3 GLU A 22 2.306 -11.414 0.844 1.00 0.00 H new ATOM 295 N ILE A 23 4.241 -7.193 -1.913 1.00 0.00 N ATOM 296 CA ILE A 23 4.336 -6.536 -3.207 1.00 0.00 C ATOM 297 C ILE A 23 4.479 -7.560 -4.324 1.00 0.00 C ATOM 298 O ILE A 23 5.296 -8.481 -4.234 1.00 0.00 O ATOM 299 CB ILE A 23 5.537 -5.560 -3.269 1.00 0.00 C ATOM 300 CG1 ILE A 23 5.449 -4.519 -2.147 1.00 0.00 C ATOM 301 CG2 ILE A 23 5.600 -4.873 -4.631 1.00 0.00 C ATOM 302 CD1 ILE A 23 6.576 -3.504 -2.166 1.00 0.00 C ATOM 0 H ILE A 23 5.139 -7.431 -1.492 1.00 0.00 H new ATOM 0 HA ILE A 23 3.414 -5.969 -3.340 1.00 0.00 H new ATOM 0 HB ILE A 23 6.452 -6.136 -3.130 1.00 0.00 H new ATOM 0 HG12 ILE A 23 4.497 -3.993 -2.225 1.00 0.00 H new ATOM 0 HG13 ILE A 23 5.451 -5.033 -1.186 1.00 0.00 H new ATOM 0 HG21 ILE A 23 6.450 -4.191 -4.656 1.00 0.00 H new ATOM 0 HG22 ILE A 23 5.715 -5.624 -5.412 1.00 0.00 H new ATOM 0 HG23 ILE A 23 4.680 -4.312 -4.799 1.00 0.00 H new ATOM 0 HD11 ILE A 23 6.446 -2.801 -1.343 1.00 0.00 H new ATOM 0 HD12 ILE A 23 7.531 -4.018 -2.056 1.00 0.00 H new ATOM 0 HD13 ILE A 23 6.562 -2.963 -3.112 1.00 0.00 H new ATOM 314 N ASP A 24 3.660 -7.415 -5.353 1.00 0.00 N ATOM 315 CA ASP A 24 3.834 -8.177 -6.581 1.00 0.00 C ATOM 316 C ASP A 24 4.875 -7.476 -7.439 1.00 0.00 C ATOM 317 O ASP A 24 4.562 -6.527 -8.163 1.00 0.00 O ATOM 318 CB ASP A 24 2.520 -8.309 -7.361 1.00 0.00 C ATOM 319 CG ASP A 24 1.506 -9.209 -6.683 1.00 0.00 C ATOM 320 OD1 ASP A 24 1.659 -10.446 -6.761 1.00 0.00 O ATOM 321 OD2 ASP A 24 0.531 -8.687 -6.105 1.00 0.00 O ATOM 0 H ASP A 24 2.866 -6.775 -5.363 1.00 0.00 H new ATOM 0 HA ASP A 24 4.161 -9.185 -6.324 1.00 0.00 H new ATOM 0 HB2 ASP A 24 2.084 -7.319 -7.495 1.00 0.00 H new ATOM 0 HB3 ASP A 24 2.734 -8.700 -8.356 1.00 0.00 H new ATOM 326 N ASP A 25 6.115 -7.933 -7.348 1.00 0.00 N ATOM 327 CA ASP A 25 7.241 -7.234 -7.959 1.00 0.00 C ATOM 328 C ASP A 25 7.303 -7.475 -9.461 1.00 0.00 C ATOM 329 O ASP A 25 8.208 -6.990 -10.138 1.00 0.00 O ATOM 330 CB ASP A 25 8.558 -7.666 -7.306 1.00 0.00 C ATOM 331 CG ASP A 25 8.921 -9.103 -7.617 1.00 0.00 C ATOM 332 OD1 ASP A 25 8.238 -10.017 -7.110 1.00 0.00 O ATOM 333 OD2 ASP A 25 9.901 -9.328 -8.357 1.00 0.00 O ATOM 0 H ASP A 25 6.370 -8.789 -6.855 1.00 0.00 H new ATOM 0 HA ASP A 25 7.092 -6.167 -7.795 1.00 0.00 H new ATOM 0 HB2 ASP A 25 9.360 -7.011 -7.647 1.00 0.00 H new ATOM 0 HB3 ASP A 25 8.482 -7.540 -6.226 1.00 0.00 H new ATOM 338 N ASP A 26 6.336 -8.214 -9.984 1.00 0.00 N ATOM 339 CA ASP A 26 6.270 -8.473 -11.413 1.00 0.00 C ATOM 340 C ASP A 26 5.505 -7.356 -12.118 1.00 0.00 C ATOM 341 O ASP A 26 5.524 -7.251 -13.345 1.00 0.00 O ATOM 342 CB ASP A 26 5.602 -9.823 -11.692 1.00 0.00 C ATOM 343 CG ASP A 26 4.123 -9.824 -11.360 1.00 0.00 C ATOM 344 OD1 ASP A 26 3.780 -9.830 -10.161 1.00 0.00 O ATOM 345 OD2 ASP A 26 3.300 -9.815 -12.297 1.00 0.00 O ATOM 0 H ASP A 26 5.588 -8.644 -9.441 1.00 0.00 H new ATOM 0 HA ASP A 26 7.288 -8.506 -11.800 1.00 0.00 H new ATOM 0 HB2 ASP A 26 5.734 -10.079 -12.743 1.00 0.00 H new ATOM 0 HB3 ASP A 26 6.101 -10.598 -11.110 1.00 0.00 H new ATOM 350 N THR A 27 4.826 -6.527 -11.336 1.00 0.00 N ATOM 351 CA THR A 27 4.076 -5.403 -11.886 1.00 0.00 C ATOM 352 C THR A 27 4.266 -4.145 -11.040 1.00 0.00 C ATOM 353 O THR A 27 4.338 -3.035 -11.568 1.00 0.00 O ATOM 354 CB THR A 27 2.569 -5.733 -12.016 1.00 0.00 C ATOM 355 OG1 THR A 27 1.848 -4.596 -12.511 1.00 0.00 O ATOM 356 CG2 THR A 27 1.980 -6.179 -10.685 1.00 0.00 C ATOM 0 H THR A 27 4.778 -6.610 -10.321 1.00 0.00 H new ATOM 0 HA THR A 27 4.471 -5.214 -12.884 1.00 0.00 H new ATOM 0 HB THR A 27 2.472 -6.556 -12.724 1.00 0.00 H new ATOM 0 HG1 THR A 27 0.897 -4.820 -12.589 1.00 0.00 H new ATOM 0 HG21 THR A 27 0.921 -6.403 -10.813 1.00 0.00 H new ATOM 0 HG22 THR A 27 2.500 -7.072 -10.338 1.00 0.00 H new ATOM 0 HG23 THR A 27 2.097 -5.382 -9.950 1.00 0.00 H new ATOM 364 N GLY A 28 4.374 -4.321 -9.730 1.00 0.00 N ATOM 365 CA GLY A 28 4.539 -3.188 -8.845 1.00 0.00 C ATOM 366 C GLY A 28 3.275 -2.860 -8.079 1.00 0.00 C ATOM 367 O GLY A 28 3.008 -1.696 -7.777 1.00 0.00 O ATOM 0 H GLY A 28 4.350 -5.229 -9.266 1.00 0.00 H new ATOM 0 HA2 GLY A 28 5.343 -3.397 -8.140 1.00 0.00 H new ATOM 0 HA3 GLY A 28 4.843 -2.318 -9.427 1.00 0.00 H new ATOM 371 N LEU A 29 2.490 -3.879 -7.762 1.00 0.00 N ATOM 372 CA LEU A 29 1.279 -3.680 -6.976 1.00 0.00 C ATOM 373 C LEU A 29 1.517 -4.128 -5.539 1.00 0.00 C ATOM 374 O LEU A 29 2.066 -5.203 -5.295 1.00 0.00 O ATOM 375 CB LEU A 29 0.095 -4.438 -7.588 1.00 0.00 C ATOM 376 CG LEU A 29 -0.210 -4.100 -9.051 1.00 0.00 C ATOM 377 CD1 LEU A 29 -1.476 -4.804 -9.513 1.00 0.00 C ATOM 378 CD2 LEU A 29 -0.335 -2.600 -9.247 1.00 0.00 C ATOM 0 H LEU A 29 2.667 -4.846 -8.034 1.00 0.00 H new ATOM 0 HA LEU A 29 1.032 -2.618 -6.981 1.00 0.00 H new ATOM 0 HB2 LEU A 29 0.291 -5.508 -7.512 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -0.794 -4.233 -6.992 1.00 0.00 H new ATOM 0 HG LEU A 29 0.623 -4.454 -9.658 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -1.674 -4.550 -10.554 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -1.347 -5.882 -9.421 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -2.316 -4.485 -8.896 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -0.552 -2.387 -10.294 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -1.144 -2.218 -8.624 1.00 0.00 H new ATOM 0 HD23 LEU A 29 0.600 -2.117 -8.964 1.00 0.00 H new ATOM 390 N VAL A 30 1.122 -3.295 -4.590 1.00 0.00 N ATOM 391 CA VAL A 30 1.396 -3.561 -3.186 1.00 0.00 C ATOM 392 C VAL A 30 0.134 -3.980 -2.447 1.00 0.00 C ATOM 393 O VAL A 30 -0.776 -3.174 -2.246 1.00 0.00 O ATOM 394 CB VAL A 30 2.013 -2.328 -2.497 1.00 0.00 C ATOM 395 CG1 VAL A 30 2.374 -2.632 -1.049 1.00 0.00 C ATOM 396 CG2 VAL A 30 3.232 -1.852 -3.272 1.00 0.00 C ATOM 0 H VAL A 30 0.611 -2.430 -4.765 1.00 0.00 H new ATOM 0 HA VAL A 30 2.112 -4.382 -3.149 1.00 0.00 H new ATOM 0 HB VAL A 30 1.271 -1.530 -2.490 1.00 0.00 H new ATOM 0 HG11 VAL A 30 2.807 -1.744 -0.588 1.00 0.00 H new ATOM 0 HG12 VAL A 30 1.476 -2.923 -0.504 1.00 0.00 H new ATOM 0 HG13 VAL A 30 3.097 -3.447 -1.018 1.00 0.00 H new ATOM 0 HG21 VAL A 30 3.660 -0.981 -2.777 1.00 0.00 H new ATOM 0 HG22 VAL A 30 3.974 -2.650 -3.309 1.00 0.00 H new ATOM 0 HG23 VAL A 30 2.936 -1.584 -4.286 1.00 0.00 H new ATOM 406 N SER A 31 0.089 -5.240 -2.051 1.00 0.00 N ATOM 407 CA SER A 31 -1.041 -5.775 -1.312 1.00 0.00 C ATOM 408 C SER A 31 -0.888 -5.487 0.181 1.00 0.00 C ATOM 409 O SER A 31 -0.079 -6.118 0.865 1.00 0.00 O ATOM 410 CB SER A 31 -1.148 -7.282 -1.543 1.00 0.00 C ATOM 411 OG SER A 31 -1.220 -7.591 -2.925 1.00 0.00 O ATOM 0 H SER A 31 0.830 -5.917 -2.231 1.00 0.00 H new ATOM 0 HA SER A 31 -1.951 -5.292 -1.669 1.00 0.00 H new ATOM 0 HB2 SER A 31 -0.285 -7.781 -1.102 1.00 0.00 H new ATOM 0 HB3 SER A 31 -2.033 -7.667 -1.036 1.00 0.00 H new ATOM 0 HG SER A 31 -1.286 -8.562 -3.040 1.00 0.00 H new ATOM 417 N TYR A 32 -1.654 -4.530 0.678 1.00 0.00 N ATOM 418 CA TYR A 32 -1.604 -4.159 2.087 1.00 0.00 C ATOM 419 C TYR A 32 -2.892 -4.584 2.782 1.00 0.00 C ATOM 420 O TYR A 32 -3.818 -5.078 2.138 1.00 0.00 O ATOM 421 CB TYR A 32 -1.415 -2.644 2.236 1.00 0.00 C ATOM 422 CG TYR A 32 -2.649 -1.843 1.881 1.00 0.00 C ATOM 423 CD1 TYR A 32 -3.052 -1.686 0.563 1.00 0.00 C ATOM 424 CD2 TYR A 32 -3.419 -1.258 2.875 1.00 0.00 C ATOM 425 CE1 TYR A 32 -4.189 -0.967 0.247 1.00 0.00 C ATOM 426 CE2 TYR A 32 -4.554 -0.540 2.566 1.00 0.00 C ATOM 427 CZ TYR A 32 -4.936 -0.399 1.251 1.00 0.00 C ATOM 428 OH TYR A 32 -6.064 0.318 0.941 1.00 0.00 O ATOM 0 H TYR A 32 -2.322 -3.992 0.125 1.00 0.00 H new ATOM 0 HA TYR A 32 -0.758 -4.667 2.549 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -1.130 -2.421 3.264 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -0.589 -2.325 1.600 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -2.468 -2.133 -0.228 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -3.124 -1.367 3.908 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -4.489 -0.852 -0.784 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -5.141 -0.090 3.352 1.00 0.00 H new ATOM 0 HH TYR A 32 -6.503 0.611 1.767 1.00 0.00 H new ATOM 438 N HIS A 33 -2.954 -4.393 4.091 1.00 0.00 N ATOM 439 CA HIS A 33 -4.176 -4.657 4.837 1.00 0.00 C ATOM 440 C HIS A 33 -4.633 -3.382 5.525 1.00 0.00 C ATOM 441 O HIS A 33 -3.913 -2.836 6.358 1.00 0.00 O ATOM 442 CB HIS A 33 -3.967 -5.743 5.898 1.00 0.00 C ATOM 443 CG HIS A 33 -3.457 -7.051 5.381 1.00 0.00 C ATOM 444 ND1 HIS A 33 -2.635 -7.870 6.124 1.00 0.00 N ATOM 445 CD2 HIS A 33 -3.661 -7.690 4.206 1.00 0.00 C ATOM 446 CE1 HIS A 33 -2.354 -8.954 5.429 1.00 0.00 C ATOM 447 NE2 HIS A 33 -2.962 -8.870 4.261 1.00 0.00 N ATOM 0 H HIS A 33 -2.175 -4.057 4.658 1.00 0.00 H new ATOM 0 HA HIS A 33 -4.929 -5.005 4.131 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -3.267 -5.368 6.645 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -4.915 -5.917 6.408 1.00 0.00 H new ATOM 0 HD1 HIS A 33 -2.297 -7.669 7.065 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -4.261 -7.338 3.380 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -1.732 -9.772 5.760 1.00 0.00 H new ATOM 456 N ASP A 34 -5.809 -2.900 5.161 1.00 0.00 N ATOM 457 CA ASP A 34 -6.388 -1.731 5.818 1.00 0.00 C ATOM 458 C ASP A 34 -6.918 -2.069 7.201 1.00 0.00 C ATOM 459 O ASP A 34 -6.920 -3.230 7.618 1.00 0.00 O ATOM 460 CB ASP A 34 -7.501 -1.107 4.971 1.00 0.00 C ATOM 461 CG ASP A 34 -7.151 0.293 4.505 1.00 0.00 C ATOM 462 OD1 ASP A 34 -6.726 1.106 5.352 1.00 0.00 O ATOM 463 OD2 ASP A 34 -7.332 0.600 3.311 1.00 0.00 O ATOM 0 H ASP A 34 -6.383 -3.296 4.417 1.00 0.00 H new ATOM 0 HA ASP A 34 -5.584 -1.003 5.927 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -7.693 -1.739 4.104 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -8.423 -1.075 5.552 1.00 0.00 H new ATOM 468 N GLN A 35 -7.382 -1.038 7.896 1.00 0.00 N ATOM 469 CA GLN A 35 -7.886 -1.162 9.263 1.00 0.00 C ATOM 470 C GLN A 35 -9.027 -2.168 9.347 1.00 0.00 C ATOM 471 O GLN A 35 -9.193 -2.852 10.357 1.00 0.00 O ATOM 472 CB GLN A 35 -8.377 0.198 9.758 1.00 0.00 C ATOM 473 CG GLN A 35 -7.340 1.297 9.643 1.00 0.00 C ATOM 474 CD GLN A 35 -7.892 2.659 10.002 1.00 0.00 C ATOM 475 OE1 GLN A 35 -7.837 3.083 11.157 1.00 0.00 O ATOM 476 NE2 GLN A 35 -8.431 3.355 9.016 1.00 0.00 N ATOM 0 H GLN A 35 -7.421 -0.087 7.528 1.00 0.00 H new ATOM 0 HA GLN A 35 -7.068 -1.517 9.890 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -9.262 0.484 9.189 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -8.683 0.107 10.800 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -6.498 1.067 10.296 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -6.955 1.323 8.624 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -8.457 2.967 8.073 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -8.821 4.280 9.198 1.00 0.00 H new ATOM 485 N GLN A 36 -9.799 -2.266 8.274 1.00 0.00 N ATOM 486 CA GLN A 36 -10.980 -3.120 8.251 1.00 0.00 C ATOM 487 C GLN A 36 -10.593 -4.572 7.996 1.00 0.00 C ATOM 488 O GLN A 36 -11.449 -5.451 7.930 1.00 0.00 O ATOM 489 CB GLN A 36 -11.969 -2.660 7.169 1.00 0.00 C ATOM 490 CG GLN A 36 -12.315 -1.175 7.210 1.00 0.00 C ATOM 491 CD GLN A 36 -11.201 -0.298 6.670 1.00 0.00 C ATOM 492 OE1 GLN A 36 -10.436 -0.718 5.804 1.00 0.00 O ATOM 493 NE2 GLN A 36 -11.093 0.917 7.184 1.00 0.00 N ATOM 0 H GLN A 36 -9.628 -1.762 7.404 1.00 0.00 H new ATOM 0 HA GLN A 36 -11.459 -3.043 9.227 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -11.550 -2.894 6.190 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -12.889 -3.236 7.269 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -13.222 -1.001 6.630 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -12.534 -0.886 8.238 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -11.748 1.227 7.901 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -10.354 1.543 6.863 1.00 0.00 H new ATOM 502 N GLY A 37 -9.301 -4.820 7.849 1.00 0.00 N ATOM 503 CA GLY A 37 -8.841 -6.155 7.535 1.00 0.00 C ATOM 504 C GLY A 37 -9.006 -6.460 6.066 1.00 0.00 C ATOM 505 O GLY A 37 -9.316 -7.587 5.685 1.00 0.00 O ATOM 0 H GLY A 37 -8.564 -4.121 7.941 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -7.792 -6.256 7.814 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -9.399 -6.882 8.125 1.00 0.00 H new ATOM 509 N ASN A 38 -8.810 -5.442 5.243 1.00 0.00 N ATOM 510 CA ASN A 38 -8.986 -5.573 3.805 1.00 0.00 C ATOM 511 C ASN A 38 -7.645 -5.671 3.102 1.00 0.00 C ATOM 512 O ASN A 38 -6.780 -4.811 3.278 1.00 0.00 O ATOM 513 CB ASN A 38 -9.763 -4.378 3.246 1.00 0.00 C ATOM 514 CG ASN A 38 -11.195 -4.329 3.736 1.00 0.00 C ATOM 515 OD1 ASN A 38 -11.813 -5.361 3.987 1.00 0.00 O ATOM 516 ND2 ASN A 38 -11.729 -3.130 3.878 1.00 0.00 N ATOM 0 H ASN A 38 -8.527 -4.511 5.548 1.00 0.00 H new ATOM 0 HA ASN A 38 -9.550 -6.488 3.623 1.00 0.00 H new ATOM 0 HB2 ASN A 38 -9.255 -3.456 3.529 1.00 0.00 H new ATOM 0 HB3 ASN A 38 -9.758 -4.424 2.157 1.00 0.00 H new ATOM 0 HD21 ASN A 38 -12.690 -3.035 4.207 1.00 0.00 H new ATOM 0 HD22 ASN A 38 -11.181 -2.298 3.658 1.00 0.00 H new ATOM 523 N ALA A 39 -7.475 -6.717 2.311 1.00 0.00 N ATOM 524 CA ALA A 39 -6.267 -6.888 1.523 1.00 0.00 C ATOM 525 C ALA A 39 -6.444 -6.246 0.157 1.00 0.00 C ATOM 526 O ALA A 39 -7.087 -6.810 -0.728 1.00 0.00 O ATOM 527 CB ALA A 39 -5.914 -8.361 1.385 1.00 0.00 C ATOM 0 H ALA A 39 -8.161 -7.463 2.198 1.00 0.00 H new ATOM 0 HA ALA A 39 -5.442 -6.395 2.038 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -5.006 -8.463 0.791 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -5.751 -8.790 2.374 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -6.732 -8.886 0.891 1.00 0.00 H new ATOM 533 N MET A 40 -5.901 -5.054 0.002 1.00 0.00 N ATOM 534 CA MET A 40 -6.043 -4.305 -1.236 1.00 0.00 C ATOM 535 C MET A 40 -4.677 -3.990 -1.816 1.00 0.00 C ATOM 536 O MET A 40 -3.673 -4.046 -1.111 1.00 0.00 O ATOM 537 CB MET A 40 -6.851 -3.023 -0.994 1.00 0.00 C ATOM 538 CG MET A 40 -8.301 -3.302 -0.624 1.00 0.00 C ATOM 539 SD MET A 40 -9.289 -1.812 -0.372 1.00 0.00 S ATOM 540 CE MET A 40 -8.677 -1.266 1.217 1.00 0.00 C ATOM 0 H MET A 40 -5.354 -4.580 0.721 1.00 0.00 H new ATOM 0 HA MET A 40 -6.587 -4.914 -1.959 1.00 0.00 H new ATOM 0 HB2 MET A 40 -6.381 -2.448 -0.196 1.00 0.00 H new ATOM 0 HB3 MET A 40 -6.822 -2.406 -1.892 1.00 0.00 H new ATOM 0 HG2 MET A 40 -8.758 -3.901 -1.412 1.00 0.00 H new ATOM 0 HG3 MET A 40 -8.325 -3.901 0.286 1.00 0.00 H new ATOM 0 HE1 MET A 40 -8.561 -0.182 1.210 1.00 0.00 H new ATOM 0 HE2 MET A 40 -9.384 -1.550 1.996 1.00 0.00 H new ATOM 0 HE3 MET A 40 -7.712 -1.732 1.415 1.00 0.00 H new ATOM 550 N GLN A 41 -4.637 -3.684 -3.099 1.00 0.00 N ATOM 551 CA GLN A 41 -3.379 -3.434 -3.780 1.00 0.00 C ATOM 552 C GLN A 41 -3.277 -1.981 -4.233 1.00 0.00 C ATOM 553 O GLN A 41 -4.156 -1.482 -4.938 1.00 0.00 O ATOM 554 CB GLN A 41 -3.254 -4.365 -4.985 1.00 0.00 C ATOM 555 CG GLN A 41 -3.079 -5.824 -4.599 1.00 0.00 C ATOM 556 CD GLN A 41 -3.165 -6.765 -5.784 1.00 0.00 C ATOM 557 OE1 GLN A 41 -2.859 -6.393 -6.916 1.00 0.00 O ATOM 558 NE2 GLN A 41 -3.574 -7.996 -5.529 1.00 0.00 N ATOM 0 H GLN A 41 -5.463 -3.602 -3.692 1.00 0.00 H new ATOM 0 HA GLN A 41 -2.566 -3.628 -3.081 1.00 0.00 H new ATOM 0 HB2 GLN A 41 -4.143 -4.265 -5.607 1.00 0.00 H new ATOM 0 HB3 GLN A 41 -2.404 -4.052 -5.591 1.00 0.00 H new ATOM 0 HG2 GLN A 41 -2.113 -5.951 -4.110 1.00 0.00 H new ATOM 0 HG3 GLN A 41 -3.843 -6.095 -3.870 1.00 0.00 H new ATOM 0 HE21 GLN A 41 -3.819 -8.265 -4.576 1.00 0.00 H new ATOM 0 HE22 GLN A 41 -3.645 -8.677 -6.285 1.00 0.00 H new ATOM 567 N ILE A 42 -2.215 -1.299 -3.820 1.00 0.00 N ATOM 568 CA ILE A 42 -1.971 0.061 -4.284 1.00 0.00 C ATOM 569 C ILE A 42 -0.765 0.094 -5.216 1.00 0.00 C ATOM 570 O ILE A 42 -0.141 -0.935 -5.480 1.00 0.00 O ATOM 571 CB ILE A 42 -1.743 1.074 -3.135 1.00 0.00 C ATOM 572 CG1 ILE A 42 -0.373 0.880 -2.482 1.00 0.00 C ATOM 573 CG2 ILE A 42 -2.846 0.962 -2.093 1.00 0.00 C ATOM 574 CD1 ILE A 42 0.081 2.093 -1.707 1.00 0.00 C ATOM 0 H ILE A 42 -1.516 -1.661 -3.171 1.00 0.00 H new ATOM 0 HA ILE A 42 -2.876 0.363 -4.811 1.00 0.00 H new ATOM 0 HB ILE A 42 -1.770 2.074 -3.568 1.00 0.00 H new ATOM 0 HG12 ILE A 42 -0.413 0.021 -1.813 1.00 0.00 H new ATOM 0 HG13 ILE A 42 0.363 0.650 -3.253 1.00 0.00 H new ATOM 0 HG21 ILE A 42 -2.667 1.682 -1.295 1.00 0.00 H new ATOM 0 HG22 ILE A 42 -3.809 1.169 -2.559 1.00 0.00 H new ATOM 0 HG23 ILE A 42 -2.853 -0.046 -1.678 1.00 0.00 H new ATOM 0 HD11 ILE A 42 1.058 1.898 -1.266 1.00 0.00 H new ATOM 0 HD12 ILE A 42 0.150 2.949 -2.378 1.00 0.00 H new ATOM 0 HD13 ILE A 42 -0.637 2.309 -0.916 1.00 0.00 H new ATOM 586 N ASN A 43 -0.440 1.279 -5.701 1.00 0.00 N ATOM 587 CA ASN A 43 0.665 1.454 -6.627 1.00 0.00 C ATOM 588 C ASN A 43 1.973 1.603 -5.858 1.00 0.00 C ATOM 589 O ASN A 43 2.019 2.296 -4.844 1.00 0.00 O ATOM 590 CB ASN A 43 0.410 2.693 -7.488 1.00 0.00 C ATOM 591 CG ASN A 43 1.277 2.758 -8.736 1.00 0.00 C ATOM 592 OD1 ASN A 43 2.429 2.319 -8.745 1.00 0.00 O ATOM 593 ND2 ASN A 43 0.721 3.307 -9.805 1.00 0.00 N ATOM 0 H ASN A 43 -0.931 2.142 -5.466 1.00 0.00 H new ATOM 0 HA ASN A 43 0.742 0.578 -7.272 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -0.639 2.710 -7.784 1.00 0.00 H new ATOM 0 HB3 ASN A 43 0.586 3.585 -6.887 1.00 0.00 H new ATOM 0 HD21 ASN A 43 1.249 3.378 -10.675 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -0.235 3.659 -9.759 1.00 0.00 H new ATOM 600 N ARG A 44 3.024 0.949 -6.338 1.00 0.00 N ATOM 601 CA ARG A 44 4.347 1.049 -5.723 1.00 0.00 C ATOM 602 C ARG A 44 4.827 2.498 -5.660 1.00 0.00 C ATOM 603 O ARG A 44 5.488 2.898 -4.703 1.00 0.00 O ATOM 604 CB ARG A 44 5.370 0.208 -6.490 1.00 0.00 C ATOM 605 CG ARG A 44 5.263 0.342 -8.001 1.00 0.00 C ATOM 606 CD ARG A 44 6.620 0.243 -8.665 1.00 0.00 C ATOM 607 NE ARG A 44 7.262 1.552 -8.766 1.00 0.00 N ATOM 608 CZ ARG A 44 8.573 1.756 -8.677 1.00 0.00 C ATOM 609 NH1 ARG A 44 9.398 0.742 -8.443 1.00 0.00 N ATOM 610 NH2 ARG A 44 9.062 2.981 -8.814 1.00 0.00 N ATOM 0 H ARG A 44 2.987 0.340 -7.155 1.00 0.00 H new ATOM 0 HA ARG A 44 4.257 0.667 -4.706 1.00 0.00 H new ATOM 0 HB2 ARG A 44 6.373 0.499 -6.179 1.00 0.00 H new ATOM 0 HB3 ARG A 44 5.243 -0.840 -6.217 1.00 0.00 H new ATOM 0 HG2 ARG A 44 4.608 -0.438 -8.391 1.00 0.00 H new ATOM 0 HG3 ARG A 44 4.804 1.298 -8.251 1.00 0.00 H new ATOM 0 HD2 ARG A 44 7.257 -0.433 -8.095 1.00 0.00 H new ATOM 0 HD3 ARG A 44 6.509 -0.187 -9.660 1.00 0.00 H new ATOM 0 HE ARG A 44 6.664 2.365 -8.915 1.00 0.00 H new ATOM 0 HH11 ARG A 44 9.027 -0.202 -8.330 1.00 0.00 H new ATOM 0 HH12 ARG A 44 10.402 0.907 -8.376 1.00 0.00 H new ATOM 0 HH21 ARG A 44 8.433 3.765 -8.987 1.00 0.00 H new ATOM 0 HH22 ARG A 44 10.067 3.139 -8.746 1.00 0.00 H new ATOM 624 N ASP A 45 4.488 3.283 -6.675 1.00 0.00 N ATOM 625 CA ASP A 45 4.892 4.687 -6.722 1.00 0.00 C ATOM 626 C ASP A 45 4.123 5.508 -5.699 1.00 0.00 C ATOM 627 O ASP A 45 4.545 6.601 -5.313 1.00 0.00 O ATOM 628 CB ASP A 45 4.682 5.264 -8.121 1.00 0.00 C ATOM 629 CG ASP A 45 5.774 4.848 -9.081 1.00 0.00 C ATOM 630 OD1 ASP A 45 5.800 3.670 -9.485 1.00 0.00 O ATOM 631 OD2 ASP A 45 6.619 5.698 -9.431 1.00 0.00 O ATOM 0 H ASP A 45 3.936 2.975 -7.475 1.00 0.00 H new ATOM 0 HA ASP A 45 5.953 4.737 -6.479 1.00 0.00 H new ATOM 0 HB2 ASP A 45 3.717 4.935 -8.507 1.00 0.00 H new ATOM 0 HB3 ASP A 45 4.648 6.352 -8.062 1.00 0.00 H new ATOM 636 N ASP A 46 3.002 4.966 -5.251 1.00 0.00 N ATOM 637 CA ASP A 46 2.177 5.622 -4.247 1.00 0.00 C ATOM 638 C ASP A 46 2.665 5.280 -2.850 1.00 0.00 C ATOM 639 O ASP A 46 2.247 5.893 -1.870 1.00 0.00 O ATOM 640 CB ASP A 46 0.709 5.222 -4.405 1.00 0.00 C ATOM 641 CG ASP A 46 0.016 6.001 -5.501 1.00 0.00 C ATOM 642 OD1 ASP A 46 0.446 5.919 -6.671 1.00 0.00 O ATOM 643 OD2 ASP A 46 -0.950 6.720 -5.197 1.00 0.00 O ATOM 0 H ASP A 46 2.640 4.067 -5.569 1.00 0.00 H new ATOM 0 HA ASP A 46 2.259 6.699 -4.393 1.00 0.00 H new ATOM 0 HB2 ASP A 46 0.647 4.156 -4.625 1.00 0.00 H new ATOM 0 HB3 ASP A 46 0.187 5.384 -3.462 1.00 0.00 H new ATOM 648 N VAL A 47 3.549 4.295 -2.763 1.00 0.00 N ATOM 649 CA VAL A 47 4.161 3.938 -1.494 1.00 0.00 C ATOM 650 C VAL A 47 5.323 4.879 -1.215 1.00 0.00 C ATOM 651 O VAL A 47 6.296 4.914 -1.969 1.00 0.00 O ATOM 652 CB VAL A 47 4.679 2.487 -1.490 1.00 0.00 C ATOM 653 CG1 VAL A 47 5.078 2.065 -0.090 1.00 0.00 C ATOM 654 CG2 VAL A 47 3.639 1.540 -2.047 1.00 0.00 C ATOM 0 H VAL A 47 3.857 3.731 -3.555 1.00 0.00 H new ATOM 0 HA VAL A 47 3.397 4.025 -0.721 1.00 0.00 H new ATOM 0 HB VAL A 47 5.560 2.444 -2.131 1.00 0.00 H new ATOM 0 HG11 VAL A 47 5.441 1.037 -0.109 1.00 0.00 H new ATOM 0 HG12 VAL A 47 5.867 2.722 0.277 1.00 0.00 H new ATOM 0 HG13 VAL A 47 4.214 2.132 0.571 1.00 0.00 H new ATOM 0 HG21 VAL A 47 4.029 0.522 -2.033 1.00 0.00 H new ATOM 0 HG22 VAL A 47 2.737 1.591 -1.437 1.00 0.00 H new ATOM 0 HG23 VAL A 47 3.401 1.823 -3.072 1.00 0.00 H new ATOM 664 N SER A 48 5.212 5.652 -0.150 1.00 0.00 N ATOM 665 CA SER A 48 6.221 6.640 0.168 1.00 0.00 C ATOM 666 C SER A 48 7.071 6.181 1.353 1.00 0.00 C ATOM 667 O SER A 48 8.218 5.775 1.178 1.00 0.00 O ATOM 668 CB SER A 48 5.550 7.992 0.442 1.00 0.00 C ATOM 669 OG SER A 48 6.494 8.984 0.803 1.00 0.00 O ATOM 0 H SER A 48 4.433 5.613 0.508 1.00 0.00 H new ATOM 0 HA SER A 48 6.892 6.758 -0.683 1.00 0.00 H new ATOM 0 HB2 SER A 48 5.006 8.314 -0.446 1.00 0.00 H new ATOM 0 HB3 SER A 48 4.818 7.879 1.241 1.00 0.00 H new ATOM 0 HG SER A 48 6.031 9.832 0.968 1.00 0.00 H new ATOM 675 N GLN A 49 6.499 6.202 2.550 1.00 0.00 N ATOM 676 CA GLN A 49 7.256 5.869 3.748 1.00 0.00 C ATOM 677 C GLN A 49 6.597 4.752 4.544 1.00 0.00 C ATOM 678 O GLN A 49 5.522 4.930 5.123 1.00 0.00 O ATOM 679 CB GLN A 49 7.432 7.100 4.641 1.00 0.00 C ATOM 680 CG GLN A 49 8.410 8.125 4.094 1.00 0.00 C ATOM 681 CD GLN A 49 9.812 7.568 3.936 1.00 0.00 C ATOM 682 OE1 GLN A 49 10.174 7.049 2.880 1.00 0.00 O ATOM 683 NE2 GLN A 49 10.608 7.659 4.987 1.00 0.00 N ATOM 0 H GLN A 49 5.522 6.444 2.716 1.00 0.00 H new ATOM 0 HA GLN A 49 8.234 5.520 3.417 1.00 0.00 H new ATOM 0 HB2 GLN A 49 6.462 7.577 4.780 1.00 0.00 H new ATOM 0 HB3 GLN A 49 7.772 6.777 5.625 1.00 0.00 H new ATOM 0 HG2 GLN A 49 8.054 8.482 3.128 1.00 0.00 H new ATOM 0 HG3 GLN A 49 8.438 8.987 4.761 1.00 0.00 H new ATOM 0 HE21 GLN A 49 10.272 8.096 5.845 1.00 0.00 H new ATOM 0 HE22 GLN A 49 11.559 7.292 4.940 1.00 0.00 H new ATOM 692 N ILE A 50 7.242 3.598 4.550 1.00 0.00 N ATOM 693 CA ILE A 50 6.834 2.490 5.403 1.00 0.00 C ATOM 694 C ILE A 50 7.809 2.383 6.565 1.00 0.00 C ATOM 695 O ILE A 50 7.426 2.442 7.732 1.00 0.00 O ATOM 696 CB ILE A 50 6.824 1.150 4.631 1.00 0.00 C ATOM 697 CG1 ILE A 50 5.904 1.233 3.410 1.00 0.00 C ATOM 698 CG2 ILE A 50 6.396 0.006 5.544 1.00 0.00 C ATOM 699 CD1 ILE A 50 4.456 1.495 3.755 1.00 0.00 C ATOM 0 H ILE A 50 8.057 3.401 3.969 1.00 0.00 H new ATOM 0 HA ILE A 50 5.822 2.685 5.758 1.00 0.00 H new ATOM 0 HB ILE A 50 7.838 0.952 4.283 1.00 0.00 H new ATOM 0 HG12 ILE A 50 6.260 2.025 2.751 1.00 0.00 H new ATOM 0 HG13 ILE A 50 5.972 0.299 2.851 1.00 0.00 H new ATOM 0 HG21 ILE A 50 6.396 -0.928 4.982 1.00 0.00 H new ATOM 0 HG22 ILE A 50 7.093 -0.073 6.379 1.00 0.00 H new ATOM 0 HG23 ILE A 50 5.394 0.200 5.925 1.00 0.00 H new ATOM 0 HD11 ILE A 50 3.866 1.541 2.839 1.00 0.00 H new ATOM 0 HD12 ILE A 50 4.082 0.691 4.388 1.00 0.00 H new ATOM 0 HD13 ILE A 50 4.374 2.443 4.287 1.00 0.00 H new