USER MOD reduce.3.24.130724 H: found=0, std=0, add=334, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 334 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 MET CE :methyl -156:sc= -0.272 (180deg=-1.41) USER MOD Single : A 1 MET N :NH3+ -130:sc= 0.0196 (180deg=-0.4) USER MOD Single : A 6 GLN : amide:sc= -5.31! C(o=-5.3!,f=-15!) USER MOD Single : A 16 THR OG1 : rot -78:sc= 0.539! USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 35 GLN : amide:sc= -0.0319 K(o=-0.032,f=-1.8!) USER MOD Single : A 40 SER OG : rot -160:sc= 0.0562 USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -1.879 14.706 0.551 1.00 0.00 N ATOM 2 CA MET A 1 -3.243 15.100 1.006 1.00 0.00 C ATOM 3 C MET A 1 -3.992 13.881 1.553 1.00 0.00 C ATOM 4 O MET A 1 -3.654 12.751 1.265 1.00 0.00 O ATOM 5 CB MET A 1 -3.938 15.639 -0.245 1.00 0.00 C ATOM 6 CG MET A 1 -3.342 17.000 -0.612 1.00 0.00 C ATOM 7 SD MET A 1 -4.372 17.786 -1.876 1.00 0.00 S ATOM 8 CE MET A 1 -4.221 16.490 -3.130 1.00 0.00 C ATOM 0 H1 MET A 1 -1.176 15.352 0.962 1.00 0.00 H new ATOM 0 H2 MET A 1 -1.678 13.733 0.859 1.00 0.00 H new ATOM 0 H3 MET A 1 -1.831 14.757 -0.487 1.00 0.00 H new ATOM 0 HA MET A 1 -3.213 15.839 1.806 1.00 0.00 H new ATOM 0 HB2 MET A 1 -3.814 14.940 -1.073 1.00 0.00 H new ATOM 0 HB3 MET A 1 -5.009 15.735 -0.066 1.00 0.00 H new ATOM 0 HG2 MET A 1 -3.285 17.635 0.272 1.00 0.00 H new ATOM 0 HG3 MET A 1 -2.324 16.876 -0.982 1.00 0.00 H new ATOM 0 HE1 MET A 1 -4.401 16.916 -4.117 1.00 0.00 H new ATOM 0 HE2 MET A 1 -3.218 16.066 -3.096 1.00 0.00 H new ATOM 0 HE3 MET A 1 -4.953 15.707 -2.934 1.00 0.00 H new ATOM 20 N ALA A 2 -5.008 14.104 2.343 1.00 0.00 N ATOM 21 CA ALA A 2 -5.778 12.959 2.908 1.00 0.00 C ATOM 22 C ALA A 2 -6.219 12.013 1.788 1.00 0.00 C ATOM 23 O ALA A 2 -6.392 10.828 1.996 1.00 0.00 O ATOM 24 CB ALA A 2 -6.993 13.595 3.583 1.00 0.00 C ATOM 0 H ALA A 2 -5.337 15.028 2.621 1.00 0.00 H new ATOM 0 HA ALA A 2 -5.186 12.368 3.607 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -7.613 12.815 4.025 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -6.659 14.279 4.363 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -7.574 14.145 2.843 1.00 0.00 H new ATOM 30 N GLU A 3 -6.405 12.527 0.604 1.00 0.00 N ATOM 31 CA GLU A 3 -6.836 11.656 -0.528 1.00 0.00 C ATOM 32 C GLU A 3 -5.694 10.727 -0.946 1.00 0.00 C ATOM 33 O GLU A 3 -5.915 9.649 -1.461 1.00 0.00 O ATOM 34 CB GLU A 3 -7.184 12.624 -1.660 1.00 0.00 C ATOM 35 CG GLU A 3 -7.408 11.838 -2.953 1.00 0.00 C ATOM 36 CD GLU A 3 -6.268 12.128 -3.931 1.00 0.00 C ATOM 37 OE1 GLU A 3 -5.123 11.975 -3.539 1.00 0.00 O ATOM 38 OE2 GLU A 3 -6.559 12.501 -5.057 1.00 0.00 O ATOM 0 H GLU A 3 -6.278 13.512 0.370 1.00 0.00 H new ATOM 0 HA GLU A 3 -7.680 11.019 -0.262 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -8.080 13.190 -1.406 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -6.379 13.346 -1.796 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -7.454 10.770 -2.739 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -8.363 12.115 -3.399 1.00 0.00 H new ATOM 45 N GLU A 4 -4.474 11.138 -0.732 1.00 0.00 N ATOM 46 CA GLU A 4 -3.322 10.281 -1.118 1.00 0.00 C ATOM 47 C GLU A 4 -3.331 8.983 -0.308 1.00 0.00 C ATOM 48 O GLU A 4 -3.266 7.899 -0.851 1.00 0.00 O ATOM 49 CB GLU A 4 -2.081 11.111 -0.784 1.00 0.00 C ATOM 50 CG GLU A 4 -1.364 11.501 -2.079 1.00 0.00 C ATOM 51 CD GLU A 4 -0.162 10.579 -2.294 1.00 0.00 C ATOM 52 OE1 GLU A 4 0.428 10.167 -1.309 1.00 0.00 O ATOM 53 OE2 GLU A 4 0.146 10.299 -3.441 1.00 0.00 O ATOM 0 H GLU A 4 -4.227 12.031 -0.306 1.00 0.00 H new ATOM 0 HA GLU A 4 -3.354 9.998 -2.170 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -2.367 12.005 -0.230 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -1.410 10.540 -0.142 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -2.049 11.426 -2.923 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -1.035 12.539 -2.027 1.00 0.00 H new ATOM 60 N ARG A 5 -3.409 9.083 0.988 1.00 0.00 N ATOM 61 CA ARG A 5 -3.419 7.854 1.833 1.00 0.00 C ATOM 62 C ARG A 5 -4.350 6.800 1.230 1.00 0.00 C ATOM 63 O ARG A 5 -3.998 5.644 1.099 1.00 0.00 O ATOM 64 CB ARG A 5 -3.941 8.315 3.195 1.00 0.00 C ATOM 65 CG ARG A 5 -2.822 8.211 4.233 1.00 0.00 C ATOM 66 CD ARG A 5 -2.670 9.551 4.955 1.00 0.00 C ATOM 67 NE ARG A 5 -1.951 9.227 6.219 1.00 0.00 N ATOM 68 CZ ARG A 5 -1.416 10.183 6.928 1.00 0.00 C ATOM 69 NH1 ARG A 5 -2.093 11.271 7.171 1.00 0.00 N ATOM 70 NH2 ARG A 5 -0.204 10.050 7.395 1.00 0.00 N ATOM 0 H ARG A 5 -3.466 9.963 1.501 1.00 0.00 H new ATOM 0 HA ARG A 5 -2.432 7.397 1.907 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -4.297 9.343 3.131 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -4.790 7.702 3.497 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -3.049 7.423 4.951 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -1.885 7.939 3.747 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -2.107 10.263 4.352 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -3.641 10.003 5.158 1.00 0.00 H new ATOM 0 HE ARG A 5 -1.877 8.258 6.530 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -3.040 11.374 6.807 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -1.675 12.019 7.725 1.00 0.00 H new ATOM 0 HH21 ARG A 5 0.325 9.199 7.206 1.00 0.00 H new ATOM 0 HH22 ARG A 5 0.214 10.797 7.949 1.00 0.00 H new ATOM 84 N GLN A 6 -5.537 7.193 0.866 1.00 0.00 N ATOM 85 CA GLN A 6 -6.500 6.223 0.276 1.00 0.00 C ATOM 86 C GLN A 6 -6.049 5.815 -1.125 1.00 0.00 C ATOM 87 O GLN A 6 -5.806 4.657 -1.400 1.00 0.00 O ATOM 88 CB GLN A 6 -7.838 6.966 0.203 1.00 0.00 C ATOM 89 CG GLN A 6 -8.026 7.830 1.450 1.00 0.00 C ATOM 90 CD GLN A 6 -7.712 7.004 2.699 1.00 0.00 C ATOM 91 OE1 GLN A 6 -6.563 6.751 3.002 1.00 0.00 O ATOM 92 NE2 GLN A 6 -8.692 6.572 3.444 1.00 0.00 N ATOM 0 H GLN A 6 -5.884 8.148 0.952 1.00 0.00 H new ATOM 0 HA GLN A 6 -6.572 5.313 0.871 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -7.868 7.590 -0.690 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -8.656 6.251 0.120 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -7.372 8.701 1.404 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -9.049 8.202 1.496 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -9.657 6.784 3.191 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -8.493 6.022 4.280 1.00 0.00 H new ATOM 101 N ASP A 7 -5.943 6.761 -2.015 1.00 0.00 N ATOM 102 CA ASP A 7 -5.516 6.434 -3.403 1.00 0.00 C ATOM 103 C ASP A 7 -4.092 5.874 -3.403 1.00 0.00 C ATOM 104 O ASP A 7 -3.825 4.829 -3.964 1.00 0.00 O ATOM 105 CB ASP A 7 -5.573 7.762 -4.159 1.00 0.00 C ATOM 106 CG ASP A 7 -5.256 7.522 -5.636 1.00 0.00 C ATOM 107 OD1 ASP A 7 -4.570 6.556 -5.925 1.00 0.00 O ATOM 108 OD2 ASP A 7 -5.706 8.308 -6.453 1.00 0.00 O ATOM 0 H ASP A 7 -6.134 7.748 -1.841 1.00 0.00 H new ATOM 0 HA ASP A 7 -6.152 5.677 -3.862 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -6.562 8.209 -4.056 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -4.859 8.466 -3.733 1.00 0.00 H new ATOM 113 N ALA A 8 -3.175 6.561 -2.782 1.00 0.00 N ATOM 114 CA ALA A 8 -1.769 6.067 -2.749 1.00 0.00 C ATOM 115 C ALA A 8 -1.738 4.594 -2.339 1.00 0.00 C ATOM 116 O ALA A 8 -1.324 3.740 -3.098 1.00 0.00 O ATOM 117 CB ALA A 8 -1.065 6.932 -1.704 1.00 0.00 C ATOM 0 H ALA A 8 -3.337 7.443 -2.296 1.00 0.00 H new ATOM 0 HA ALA A 8 -1.285 6.136 -3.723 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -0.022 6.627 -1.622 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -1.115 7.979 -2.005 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -1.556 6.808 -0.739 1.00 0.00 H new ATOM 123 N LEU A 9 -2.174 4.282 -1.148 1.00 0.00 N ATOM 124 CA LEU A 9 -2.163 2.857 -0.719 1.00 0.00 C ATOM 125 C LEU A 9 -2.951 2.020 -1.722 1.00 0.00 C ATOM 126 O LEU A 9 -2.554 0.929 -2.073 1.00 0.00 O ATOM 127 CB LEU A 9 -2.817 2.842 0.671 1.00 0.00 C ATOM 128 CG LEU A 9 -4.338 2.724 0.542 1.00 0.00 C ATOM 129 CD1 LEU A 9 -4.720 1.266 0.283 1.00 0.00 C ATOM 130 CD2 LEU A 9 -4.994 3.196 1.842 1.00 0.00 C ATOM 0 H LEU A 9 -2.533 4.945 -0.461 1.00 0.00 H new ATOM 0 HA LEU A 9 -1.159 2.435 -0.676 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -2.429 2.007 1.254 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -2.561 3.754 1.211 1.00 0.00 H new ATOM 0 HG LEU A 9 -4.680 3.341 -0.289 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -5.803 1.184 0.192 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -4.251 0.926 -0.640 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -4.378 0.647 1.113 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -6.077 3.113 1.754 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -4.649 2.576 2.670 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -4.723 4.235 2.030 1.00 0.00 H new ATOM 142 N ARG A 10 -4.054 2.519 -2.214 1.00 0.00 N ATOM 143 CA ARG A 10 -4.808 1.727 -3.207 1.00 0.00 C ATOM 144 C ARG A 10 -3.884 1.416 -4.374 1.00 0.00 C ATOM 145 O ARG A 10 -3.827 0.300 -4.851 1.00 0.00 O ATOM 146 CB ARG A 10 -5.975 2.607 -3.620 1.00 0.00 C ATOM 147 CG ARG A 10 -7.055 2.488 -2.551 1.00 0.00 C ATOM 148 CD ARG A 10 -7.583 1.049 -2.525 1.00 0.00 C ATOM 149 NE ARG A 10 -8.394 0.914 -3.767 1.00 0.00 N ATOM 150 CZ ARG A 10 -9.498 0.219 -3.754 1.00 0.00 C ATOM 151 NH1 ARG A 10 -9.576 -0.867 -3.032 1.00 0.00 N ATOM 152 NH2 ARG A 10 -10.523 0.607 -4.460 1.00 0.00 N ATOM 0 H ARG A 10 -4.454 3.426 -1.972 1.00 0.00 H new ATOM 0 HA ARG A 10 -5.174 0.775 -2.823 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -5.653 3.643 -3.723 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -6.363 2.296 -4.590 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -6.649 2.757 -1.576 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -7.868 3.183 -2.760 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -6.765 0.329 -2.507 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -8.188 0.866 -1.637 1.00 0.00 H new ATOM 0 HE ARG A 10 -8.086 1.365 -4.628 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -8.774 -1.171 -2.479 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -10.439 -1.411 -3.021 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -10.462 1.455 -5.024 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -11.385 0.063 -4.449 1.00 0.00 H new ATOM 166 N GLU A 11 -3.111 2.379 -4.807 1.00 0.00 N ATOM 167 CA GLU A 11 -2.152 2.088 -5.897 1.00 0.00 C ATOM 168 C GLU A 11 -1.416 0.822 -5.491 1.00 0.00 C ATOM 169 O GLU A 11 -1.214 -0.092 -6.268 1.00 0.00 O ATOM 170 CB GLU A 11 -1.200 3.282 -5.928 1.00 0.00 C ATOM 171 CG GLU A 11 -0.443 3.300 -7.256 1.00 0.00 C ATOM 172 CD GLU A 11 -1.205 4.160 -8.267 1.00 0.00 C ATOM 173 OE1 GLU A 11 -2.224 3.701 -8.756 1.00 0.00 O ATOM 174 OE2 GLU A 11 -0.756 5.262 -8.535 1.00 0.00 O ATOM 0 H GLU A 11 -3.106 3.337 -4.456 1.00 0.00 H new ATOM 0 HA GLU A 11 -2.610 1.943 -6.876 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -1.759 4.209 -5.804 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -0.497 3.221 -5.098 1.00 0.00 H new ATOM 0 HG2 GLU A 11 0.561 3.697 -7.109 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -0.332 2.285 -7.637 1.00 0.00 H new ATOM 181 N PHE A 12 -1.058 0.758 -4.239 1.00 0.00 N ATOM 182 CA PHE A 12 -0.383 -0.447 -3.720 1.00 0.00 C ATOM 183 C PHE A 12 -1.383 -1.593 -3.743 1.00 0.00 C ATOM 184 O PHE A 12 -1.175 -2.606 -4.377 1.00 0.00 O ATOM 185 CB PHE A 12 0.020 -0.101 -2.300 1.00 0.00 C ATOM 186 CG PHE A 12 0.888 -1.200 -1.750 1.00 0.00 C ATOM 187 CD1 PHE A 12 0.316 -2.430 -1.426 1.00 0.00 C ATOM 188 CD2 PHE A 12 2.261 -0.994 -1.564 1.00 0.00 C ATOM 189 CE1 PHE A 12 1.113 -3.456 -0.921 1.00 0.00 C ATOM 190 CE2 PHE A 12 3.056 -2.029 -1.051 1.00 0.00 C ATOM 191 CZ PHE A 12 2.477 -3.260 -0.732 1.00 0.00 C ATOM 0 H PHE A 12 -1.209 1.498 -3.554 1.00 0.00 H new ATOM 0 HA PHE A 12 0.487 -0.746 -4.304 1.00 0.00 H new ATOM 0 HB2 PHE A 12 0.558 0.847 -2.283 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -0.866 0.024 -1.678 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -0.743 -2.587 -1.566 1.00 0.00 H new ATOM 0 HD2 PHE A 12 2.705 -0.042 -1.815 1.00 0.00 H new ATOM 0 HE1 PHE A 12 0.669 -4.409 -0.675 1.00 0.00 H new ATOM 0 HE2 PHE A 12 4.115 -1.875 -0.903 1.00 0.00 H new ATOM 0 HZ PHE A 12 3.088 -4.059 -0.339 1.00 0.00 H new ATOM 201 N VAL A 13 -2.493 -1.424 -3.090 1.00 0.00 N ATOM 202 CA VAL A 13 -3.516 -2.496 -3.132 1.00 0.00 C ATOM 203 C VAL A 13 -3.691 -2.919 -4.585 1.00 0.00 C ATOM 204 O VAL A 13 -4.097 -4.020 -4.885 1.00 0.00 O ATOM 205 CB VAL A 13 -4.782 -1.860 -2.579 1.00 0.00 C ATOM 206 CG1 VAL A 13 -5.969 -2.802 -2.793 1.00 0.00 C ATOM 207 CG2 VAL A 13 -4.574 -1.623 -1.091 1.00 0.00 C ATOM 0 H VAL A 13 -2.734 -0.602 -2.536 1.00 0.00 H new ATOM 0 HA VAL A 13 -3.252 -3.382 -2.555 1.00 0.00 H new ATOM 0 HB VAL A 13 -4.990 -0.919 -3.088 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -6.874 -2.343 -2.395 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -6.096 -2.991 -3.859 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -5.783 -3.744 -2.277 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -5.468 -1.166 -0.667 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -4.382 -2.574 -0.594 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -3.723 -0.958 -0.944 1.00 0.00 H new ATOM 217 N ALA A 14 -3.352 -2.043 -5.490 1.00 0.00 N ATOM 218 CA ALA A 14 -3.456 -2.377 -6.924 1.00 0.00 C ATOM 219 C ALA A 14 -2.274 -3.260 -7.318 1.00 0.00 C ATOM 220 O ALA A 14 -2.371 -4.094 -8.195 1.00 0.00 O ATOM 221 CB ALA A 14 -3.394 -1.036 -7.654 1.00 0.00 C ATOM 0 H ALA A 14 -3.006 -1.105 -5.289 1.00 0.00 H new ATOM 0 HA ALA A 14 -4.370 -2.920 -7.167 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -3.466 -1.203 -8.729 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -4.222 -0.406 -7.329 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -2.450 -0.541 -7.426 1.00 0.00 H new ATOM 227 N VAL A 15 -1.151 -3.084 -6.667 1.00 0.00 N ATOM 228 CA VAL A 15 0.033 -3.916 -6.998 1.00 0.00 C ATOM 229 C VAL A 15 0.077 -5.145 -6.106 1.00 0.00 C ATOM 230 O VAL A 15 0.359 -6.246 -6.537 1.00 0.00 O ATOM 231 CB VAL A 15 1.244 -3.039 -6.712 1.00 0.00 C ATOM 232 CG1 VAL A 15 1.319 -2.709 -5.223 1.00 0.00 C ATOM 233 CG2 VAL A 15 2.502 -3.796 -7.106 1.00 0.00 C ATOM 0 H VAL A 15 -1.009 -2.400 -5.923 1.00 0.00 H new ATOM 0 HA VAL A 15 0.005 -4.256 -8.033 1.00 0.00 H new ATOM 0 HB VAL A 15 1.156 -2.114 -7.281 1.00 0.00 H new ATOM 0 HG11 VAL A 15 2.190 -2.081 -5.033 1.00 0.00 H new ATOM 0 HG12 VAL A 15 0.416 -2.178 -4.922 1.00 0.00 H new ATOM 0 HG13 VAL A 15 1.405 -3.632 -4.650 1.00 0.00 H new ATOM 0 HG21 VAL A 15 3.377 -3.177 -6.906 1.00 0.00 H new ATOM 0 HG22 VAL A 15 2.569 -4.717 -6.527 1.00 0.00 H new ATOM 0 HG23 VAL A 15 2.464 -4.037 -8.168 1.00 0.00 H new ATOM 243 N THR A 16 -0.197 -4.946 -4.859 1.00 0.00 N ATOM 244 CA THR A 16 -0.181 -6.060 -3.890 1.00 0.00 C ATOM 245 C THR A 16 -1.569 -6.690 -3.847 1.00 0.00 C ATOM 246 O THR A 16 -1.746 -7.810 -3.411 1.00 0.00 O ATOM 247 CB THR A 16 0.202 -5.373 -2.591 1.00 0.00 C ATOM 248 OG1 THR A 16 1.451 -5.881 -2.142 1.00 0.00 O ATOM 249 CG2 THR A 16 -0.847 -5.603 -1.528 1.00 0.00 C ATOM 0 H THR A 16 -0.437 -4.038 -4.461 1.00 0.00 H new ATOM 0 HA THR A 16 0.505 -6.874 -4.123 1.00 0.00 H new ATOM 0 HB THR A 16 0.277 -4.301 -2.774 1.00 0.00 H new ATOM 0 HG1 THR A 16 1.316 -6.754 -1.719 1.00 0.00 H new ATOM 0 HG21 THR A 16 -0.549 -5.101 -0.608 1.00 0.00 H new ATOM 0 HG22 THR A 16 -1.802 -5.202 -1.867 1.00 0.00 H new ATOM 0 HG23 THR A 16 -0.948 -6.672 -1.341 1.00 0.00 H new ATOM 257 N GLY A 17 -2.556 -5.972 -4.307 1.00 0.00 N ATOM 258 CA GLY A 17 -3.930 -6.521 -4.303 1.00 0.00 C ATOM 259 C GLY A 17 -4.319 -6.815 -2.870 1.00 0.00 C ATOM 260 O GLY A 17 -5.181 -7.630 -2.603 1.00 0.00 O ATOM 0 H GLY A 17 -2.465 -5.029 -4.685 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -4.625 -5.808 -4.747 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -3.978 -7.429 -4.904 1.00 0.00 H new ATOM 264 N ALA A 18 -3.684 -6.168 -1.932 1.00 0.00 N ATOM 265 CA ALA A 18 -4.038 -6.448 -0.514 1.00 0.00 C ATOM 266 C ALA A 18 -5.326 -5.740 -0.127 1.00 0.00 C ATOM 267 O ALA A 18 -6.006 -5.149 -0.943 1.00 0.00 O ATOM 268 CB ALA A 18 -2.899 -5.911 0.340 1.00 0.00 C ATOM 0 H ALA A 18 -2.952 -5.473 -2.081 1.00 0.00 H new ATOM 0 HA ALA A 18 -4.186 -7.518 -0.368 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -3.115 -6.095 1.392 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -1.971 -6.414 0.067 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -2.793 -4.839 0.173 1.00 0.00 H new ATOM 274 N GLU A 19 -5.657 -5.802 1.126 1.00 0.00 N ATOM 275 CA GLU A 19 -6.868 -5.162 1.621 1.00 0.00 C ATOM 276 C GLU A 19 -6.585 -3.716 2.005 1.00 0.00 C ATOM 277 O GLU A 19 -5.523 -3.392 2.495 1.00 0.00 O ATOM 278 CB GLU A 19 -7.197 -5.984 2.852 1.00 0.00 C ATOM 279 CG GLU A 19 -8.599 -6.529 2.697 1.00 0.00 C ATOM 280 CD GLU A 19 -9.607 -5.544 3.293 1.00 0.00 C ATOM 281 OE1 GLU A 19 -9.626 -5.408 4.505 1.00 0.00 O ATOM 282 OE2 GLU A 19 -10.341 -4.943 2.527 1.00 0.00 O ATOM 0 H GLU A 19 -5.112 -6.288 1.838 1.00 0.00 H new ATOM 0 HA GLU A 19 -7.676 -5.130 0.890 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -6.483 -6.800 2.966 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -7.125 -5.370 3.749 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -8.820 -6.696 1.643 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -8.681 -7.494 3.197 1.00 0.00 H new ATOM 289 N GLU A 20 -7.531 -2.849 1.793 1.00 0.00 N ATOM 290 CA GLU A 20 -7.325 -1.421 2.160 1.00 0.00 C ATOM 291 C GLU A 20 -6.442 -1.329 3.402 1.00 0.00 C ATOM 292 O GLU A 20 -5.462 -0.613 3.436 1.00 0.00 O ATOM 293 CB GLU A 20 -8.720 -0.873 2.471 1.00 0.00 C ATOM 294 CG GLU A 20 -9.660 -2.017 2.862 1.00 0.00 C ATOM 295 CD GLU A 20 -10.684 -1.512 3.880 1.00 0.00 C ATOM 296 OE1 GLU A 20 -11.154 -0.399 3.717 1.00 0.00 O ATOM 297 OE2 GLU A 20 -10.981 -2.249 4.807 1.00 0.00 O ATOM 0 H GLU A 20 -8.439 -3.066 1.381 1.00 0.00 H new ATOM 0 HA GLU A 20 -6.837 -0.861 1.362 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -8.661 -0.147 3.282 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -9.115 -0.348 1.601 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -10.169 -2.401 1.978 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -9.088 -2.843 3.285 1.00 0.00 H new ATOM 304 N ASP A 21 -6.798 -2.052 4.422 1.00 0.00 N ATOM 305 CA ASP A 21 -6.006 -2.021 5.680 1.00 0.00 C ATOM 306 C ASP A 21 -4.691 -2.788 5.532 1.00 0.00 C ATOM 307 O ASP A 21 -3.639 -2.303 5.902 1.00 0.00 O ATOM 308 CB ASP A 21 -6.899 -2.685 6.729 1.00 0.00 C ATOM 309 CG ASP A 21 -7.251 -1.669 7.817 1.00 0.00 C ATOM 310 OD1 ASP A 21 -7.145 -0.484 7.550 1.00 0.00 O ATOM 311 OD2 ASP A 21 -7.620 -2.094 8.899 1.00 0.00 O ATOM 0 H ASP A 21 -7.610 -2.669 4.439 1.00 0.00 H new ATOM 0 HA ASP A 21 -5.732 -1.002 5.954 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -7.808 -3.063 6.261 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -6.387 -3.541 7.168 1.00 0.00 H new ATOM 316 N ARG A 22 -4.727 -3.973 4.993 1.00 0.00 N ATOM 317 CA ARG A 22 -3.491 -4.744 4.825 1.00 0.00 C ATOM 318 C ARG A 22 -2.456 -3.886 4.129 1.00 0.00 C ATOM 319 O ARG A 22 -1.319 -3.797 4.548 1.00 0.00 O ATOM 320 CB ARG A 22 -3.923 -5.910 3.956 1.00 0.00 C ATOM 321 CG ARG A 22 -3.269 -7.167 4.487 1.00 0.00 C ATOM 322 CD ARG A 22 -1.933 -7.396 3.777 1.00 0.00 C ATOM 323 NE ARG A 22 -2.126 -8.642 2.986 1.00 0.00 N ATOM 324 CZ ARG A 22 -2.477 -9.747 3.585 1.00 0.00 C ATOM 325 NH1 ARG A 22 -1.594 -10.433 4.256 1.00 0.00 N ATOM 326 NH2 ARG A 22 -3.711 -10.164 3.513 1.00 0.00 N ATOM 0 H ARG A 22 -5.574 -4.435 4.662 1.00 0.00 H new ATOM 0 HA ARG A 22 -3.039 -5.074 5.760 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -5.008 -6.012 3.970 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -3.632 -5.739 2.920 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -3.110 -7.079 5.562 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -3.925 -8.023 4.331 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -1.679 -6.555 3.132 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -1.119 -7.505 4.493 1.00 0.00 H new ATOM 0 HE ARG A 22 -1.984 -8.632 1.976 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -0.630 -10.106 4.312 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -1.868 -11.297 4.724 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -4.401 -9.626 2.989 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -3.986 -11.028 3.981 1.00 0.00 H new ATOM 340 N ALA A 23 -2.846 -3.225 3.086 1.00 0.00 N ATOM 341 CA ALA A 23 -1.882 -2.344 2.396 1.00 0.00 C ATOM 342 C ALA A 23 -1.533 -1.210 3.342 1.00 0.00 C ATOM 343 O ALA A 23 -0.407 -1.065 3.764 1.00 0.00 O ATOM 344 CB ALA A 23 -2.610 -1.823 1.162 1.00 0.00 C ATOM 0 H ALA A 23 -3.783 -3.256 2.684 1.00 0.00 H new ATOM 0 HA ALA A 23 -0.960 -2.849 2.108 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -1.949 -1.161 0.602 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -2.902 -2.662 0.531 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -3.500 -1.273 1.469 1.00 0.00 H new ATOM 350 N ARG A 24 -2.501 -0.422 3.710 1.00 0.00 N ATOM 351 CA ARG A 24 -2.218 0.684 4.658 1.00 0.00 C ATOM 352 C ARG A 24 -1.390 0.146 5.823 1.00 0.00 C ATOM 353 O ARG A 24 -0.686 0.883 6.487 1.00 0.00 O ATOM 354 CB ARG A 24 -3.586 1.163 5.141 1.00 0.00 C ATOM 355 CG ARG A 24 -3.679 2.682 4.987 1.00 0.00 C ATOM 356 CD ARG A 24 -5.136 3.123 5.148 1.00 0.00 C ATOM 357 NE ARG A 24 -5.069 4.404 5.903 1.00 0.00 N ATOM 358 CZ ARG A 24 -6.160 5.076 6.148 1.00 0.00 C ATOM 359 NH1 ARG A 24 -7.323 4.494 6.035 1.00 0.00 N ATOM 360 NH2 ARG A 24 -6.089 6.329 6.506 1.00 0.00 N ATOM 0 H ARG A 24 -3.469 -0.496 3.397 1.00 0.00 H new ATOM 0 HA ARG A 24 -1.654 1.497 4.201 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -4.376 0.680 4.566 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -3.734 0.883 6.184 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -3.055 3.173 5.734 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -3.303 2.983 4.009 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -5.616 3.260 4.179 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -5.717 2.376 5.689 1.00 0.00 H new ATOM 0 HE ARG A 24 -4.169 4.757 6.229 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -7.378 3.515 5.755 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -8.177 5.019 6.226 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -5.180 6.783 6.594 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -6.942 6.854 6.697 1.00 0.00 H new ATOM 374 N PHE A 25 -1.453 -1.140 6.067 1.00 0.00 N ATOM 375 CA PHE A 25 -0.658 -1.717 7.177 1.00 0.00 C ATOM 376 C PHE A 25 0.816 -1.599 6.841 1.00 0.00 C ATOM 377 O PHE A 25 1.561 -0.888 7.489 1.00 0.00 O ATOM 378 CB PHE A 25 -1.080 -3.184 7.253 1.00 0.00 C ATOM 379 CG PHE A 25 -1.631 -3.481 8.627 1.00 0.00 C ATOM 380 CD1 PHE A 25 -1.055 -2.885 9.756 1.00 0.00 C ATOM 381 CD2 PHE A 25 -2.717 -4.352 8.773 1.00 0.00 C ATOM 382 CE1 PHE A 25 -1.565 -3.160 11.030 1.00 0.00 C ATOM 383 CE2 PHE A 25 -3.226 -4.627 10.048 1.00 0.00 C ATOM 384 CZ PHE A 25 -2.651 -4.031 11.176 1.00 0.00 C ATOM 0 H PHE A 25 -2.020 -1.807 5.544 1.00 0.00 H new ATOM 0 HA PHE A 25 -0.823 -1.209 8.127 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -1.833 -3.396 6.494 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -0.227 -3.830 7.045 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -0.217 -2.213 9.643 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -3.162 -4.812 7.903 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -1.121 -2.700 11.900 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -4.063 -5.300 10.161 1.00 0.00 H new ATOM 0 HZ PHE A 25 -3.045 -4.243 12.159 1.00 0.00 H new ATOM 394 N PHE A 26 1.245 -2.269 5.812 1.00 0.00 N ATOM 395 CA PHE A 26 2.668 -2.166 5.442 1.00 0.00 C ATOM 396 C PHE A 26 2.870 -0.982 4.499 1.00 0.00 C ATOM 397 O PHE A 26 3.972 -0.505 4.311 1.00 0.00 O ATOM 398 CB PHE A 26 3.071 -3.501 4.801 1.00 0.00 C ATOM 399 CG PHE A 26 2.119 -3.944 3.719 1.00 0.00 C ATOM 400 CD1 PHE A 26 1.826 -3.094 2.654 1.00 0.00 C ATOM 401 CD2 PHE A 26 1.588 -5.244 3.744 1.00 0.00 C ATOM 402 CE1 PHE A 26 0.999 -3.531 1.620 1.00 0.00 C ATOM 403 CE2 PHE A 26 0.774 -5.689 2.697 1.00 0.00 C ATOM 404 CZ PHE A 26 0.474 -4.833 1.632 1.00 0.00 C ATOM 0 H PHE A 26 0.675 -2.875 5.221 1.00 0.00 H new ATOM 0 HA PHE A 26 3.300 -1.984 6.311 1.00 0.00 H new ATOM 0 HB2 PHE A 26 4.073 -3.409 4.381 1.00 0.00 H new ATOM 0 HB3 PHE A 26 3.118 -4.269 5.573 1.00 0.00 H new ATOM 0 HD1 PHE A 26 2.240 -2.097 2.630 1.00 0.00 H new ATOM 0 HD2 PHE A 26 1.808 -5.901 4.572 1.00 0.00 H new ATOM 0 HE1 PHE A 26 0.761 -2.864 0.805 1.00 0.00 H new ATOM 0 HE2 PHE A 26 0.377 -6.693 2.711 1.00 0.00 H new ATOM 0 HZ PHE A 26 -0.158 -5.172 0.824 1.00 0.00 H new ATOM 414 N LEU A 27 1.805 -0.472 3.941 1.00 0.00 N ATOM 415 CA LEU A 27 1.937 0.712 3.054 1.00 0.00 C ATOM 416 C LEU A 27 2.538 1.837 3.880 1.00 0.00 C ATOM 417 O LEU A 27 3.606 2.335 3.598 1.00 0.00 O ATOM 418 CB LEU A 27 0.498 1.067 2.637 1.00 0.00 C ATOM 419 CG LEU A 27 0.449 1.914 1.362 1.00 0.00 C ATOM 420 CD1 LEU A 27 0.056 3.341 1.726 1.00 0.00 C ATOM 421 CD2 LEU A 27 1.800 1.912 0.646 1.00 0.00 C ATOM 0 H LEU A 27 0.855 -0.824 4.062 1.00 0.00 H new ATOM 0 HA LEU A 27 2.567 0.538 2.182 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -0.069 0.149 2.481 1.00 0.00 H new ATOM 0 HB3 LEU A 27 0.011 1.609 3.448 1.00 0.00 H new ATOM 0 HG LEU A 27 -0.290 1.485 0.685 1.00 0.00 H new ATOM 0 HD11 LEU A 27 0.019 3.950 0.823 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -0.925 3.338 2.202 1.00 0.00 H new ATOM 0 HD13 LEU A 27 0.792 3.757 2.414 1.00 0.00 H new ATOM 0 HD21 LEU A 27 1.735 2.521 -0.255 1.00 0.00 H new ATOM 0 HD22 LEU A 27 2.563 2.323 1.307 1.00 0.00 H new ATOM 0 HD23 LEU A 27 2.067 0.890 0.375 1.00 0.00 H new ATOM 433 N GLU A 28 1.846 2.224 4.913 1.00 0.00 N ATOM 434 CA GLU A 28 2.335 3.315 5.793 1.00 0.00 C ATOM 435 C GLU A 28 3.546 2.878 6.605 1.00 0.00 C ATOM 436 O GLU A 28 4.527 3.586 6.709 1.00 0.00 O ATOM 437 CB GLU A 28 1.161 3.620 6.706 1.00 0.00 C ATOM 438 CG GLU A 28 0.948 2.478 7.690 1.00 0.00 C ATOM 439 CD GLU A 28 1.829 2.688 8.923 1.00 0.00 C ATOM 440 OE1 GLU A 28 1.920 3.818 9.377 1.00 0.00 O ATOM 441 OE2 GLU A 28 2.398 1.716 9.393 1.00 0.00 O ATOM 0 H GLU A 28 0.949 1.823 5.187 1.00 0.00 H new ATOM 0 HA GLU A 28 2.660 4.183 5.220 1.00 0.00 H new ATOM 0 HB2 GLU A 28 1.345 4.547 7.249 1.00 0.00 H new ATOM 0 HB3 GLU A 28 0.259 3.771 6.113 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -0.100 2.430 7.984 1.00 0.00 H new ATOM 0 HG3 GLU A 28 1.190 1.527 7.216 1.00 0.00 H new ATOM 448 N SER A 29 3.483 1.721 7.178 1.00 0.00 N ATOM 449 CA SER A 29 4.632 1.233 7.985 1.00 0.00 C ATOM 450 C SER A 29 5.930 1.526 7.247 1.00 0.00 C ATOM 451 O SER A 29 6.946 1.843 7.835 1.00 0.00 O ATOM 452 CB SER A 29 4.413 -0.261 8.103 1.00 0.00 C ATOM 453 OG SER A 29 5.069 -0.748 9.265 1.00 0.00 O ATOM 0 H SER A 29 2.686 1.086 7.126 1.00 0.00 H new ATOM 0 HA SER A 29 4.698 1.712 8.962 1.00 0.00 H new ATOM 0 HB2 SER A 29 3.346 -0.479 8.157 1.00 0.00 H new ATOM 0 HB3 SER A 29 4.798 -0.766 7.217 1.00 0.00 H new ATOM 0 HG SER A 29 4.925 -1.714 9.341 1.00 0.00 H new ATOM 459 N ALA A 30 5.894 1.418 5.953 1.00 0.00 N ATOM 460 CA ALA A 30 7.109 1.680 5.141 1.00 0.00 C ATOM 461 C ALA A 30 7.048 3.073 4.503 1.00 0.00 C ATOM 462 O ALA A 30 7.893 3.440 3.710 1.00 0.00 O ATOM 463 CB ALA A 30 7.089 0.605 4.060 1.00 0.00 C ATOM 0 H ALA A 30 5.066 1.157 5.417 1.00 0.00 H new ATOM 0 HA ALA A 30 8.017 1.652 5.743 1.00 0.00 H new ATOM 0 HB1 ALA A 30 7.957 0.725 3.411 1.00 0.00 H new ATOM 0 HB2 ALA A 30 7.118 -0.380 4.526 1.00 0.00 H new ATOM 0 HB3 ALA A 30 6.178 0.700 3.469 1.00 0.00 H new ATOM 469 N GLY A 31 6.049 3.842 4.829 1.00 0.00 N ATOM 470 CA GLY A 31 5.922 5.198 4.235 1.00 0.00 C ATOM 471 C GLY A 31 4.989 5.117 3.028 1.00 0.00 C ATOM 472 O GLY A 31 5.258 5.660 1.975 1.00 0.00 O ATOM 0 H GLY A 31 5.311 3.587 5.485 1.00 0.00 H new ATOM 0 HA2 GLY A 31 5.528 5.898 4.972 1.00 0.00 H new ATOM 0 HA3 GLY A 31 6.900 5.571 3.932 1.00 0.00 H new ATOM 476 N TRP A 32 3.901 4.417 3.183 1.00 0.00 N ATOM 477 CA TRP A 32 2.934 4.241 2.088 1.00 0.00 C ATOM 478 C TRP A 32 3.669 4.129 0.763 1.00 0.00 C ATOM 479 O TRP A 32 3.186 4.526 -0.279 1.00 0.00 O ATOM 480 CB TRP A 32 2.019 5.449 2.140 1.00 0.00 C ATOM 481 CG TRP A 32 1.677 5.776 3.560 1.00 0.00 C ATOM 482 CD1 TRP A 32 2.549 6.204 4.504 1.00 0.00 C ATOM 483 CD2 TRP A 32 0.374 5.708 4.208 1.00 0.00 C ATOM 484 NE1 TRP A 32 1.864 6.380 5.694 1.00 0.00 N ATOM 485 CE2 TRP A 32 0.521 6.094 5.559 1.00 0.00 C ATOM 486 CE3 TRP A 32 -0.909 5.347 3.757 1.00 0.00 C ATOM 487 CZ2 TRP A 32 -0.564 6.119 6.433 1.00 0.00 C ATOM 488 CZ3 TRP A 32 -2.005 5.375 4.635 1.00 0.00 C ATOM 489 CH2 TRP A 32 -1.833 5.759 5.971 1.00 0.00 C ATOM 0 H TRP A 32 3.643 3.950 4.052 1.00 0.00 H new ATOM 0 HA TRP A 32 2.350 3.326 2.190 1.00 0.00 H new ATOM 0 HB2 TRP A 32 2.505 6.303 1.669 1.00 0.00 H new ATOM 0 HB3 TRP A 32 1.108 5.249 1.575 1.00 0.00 H new ATOM 0 HD1 TRP A 32 3.604 6.379 4.353 1.00 0.00 H new ATOM 0 HE1 TRP A 32 2.299 6.684 6.565 1.00 0.00 H new ATOM 0 HE3 TRP A 32 -1.052 5.047 2.730 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 -0.425 6.415 7.462 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 -2.986 5.099 4.278 1.00 0.00 H new ATOM 0 HH2 TRP A 32 -2.679 5.777 6.642 1.00 0.00 H new ATOM 500 N ASP A 33 4.840 3.567 0.809 1.00 0.00 N ATOM 501 CA ASP A 33 5.638 3.386 -0.435 1.00 0.00 C ATOM 502 C ASP A 33 5.289 2.038 -1.074 1.00 0.00 C ATOM 503 O ASP A 33 4.695 1.183 -0.450 1.00 0.00 O ATOM 504 CB ASP A 33 7.094 3.405 0.020 1.00 0.00 C ATOM 505 CG ASP A 33 8.008 3.568 -1.196 1.00 0.00 C ATOM 506 OD1 ASP A 33 7.488 3.762 -2.281 1.00 0.00 O ATOM 507 OD2 ASP A 33 9.214 3.495 -1.019 1.00 0.00 O ATOM 0 H ASP A 33 5.284 3.222 1.660 1.00 0.00 H new ATOM 0 HA ASP A 33 5.440 4.159 -1.178 1.00 0.00 H new ATOM 0 HB2 ASP A 33 7.256 4.223 0.722 1.00 0.00 H new ATOM 0 HB3 ASP A 33 7.333 2.481 0.547 1.00 0.00 H new ATOM 512 N LEU A 34 5.637 1.848 -2.315 1.00 0.00 N ATOM 513 CA LEU A 34 5.306 0.558 -2.989 1.00 0.00 C ATOM 514 C LEU A 34 6.460 -0.446 -2.869 1.00 0.00 C ATOM 515 O LEU A 34 6.318 -1.502 -2.287 1.00 0.00 O ATOM 516 CB LEU A 34 5.078 0.935 -4.455 1.00 0.00 C ATOM 517 CG LEU A 34 3.712 1.616 -4.623 1.00 0.00 C ATOM 518 CD1 LEU A 34 2.649 0.563 -4.941 1.00 0.00 C ATOM 519 CD2 LEU A 34 3.325 2.352 -3.337 1.00 0.00 C ATOM 0 H LEU A 34 6.135 2.526 -2.892 1.00 0.00 H new ATOM 0 HA LEU A 34 4.437 0.078 -2.538 1.00 0.00 H new ATOM 0 HB2 LEU A 34 5.870 1.604 -4.793 1.00 0.00 H new ATOM 0 HB3 LEU A 34 5.126 0.043 -5.079 1.00 0.00 H new ATOM 0 HG LEU A 34 3.776 2.334 -5.440 1.00 0.00 H new ATOM 0 HD11 LEU A 34 1.680 1.048 -5.060 1.00 0.00 H new ATOM 0 HD12 LEU A 34 2.912 0.048 -5.865 1.00 0.00 H new ATOM 0 HD13 LEU A 34 2.596 -0.158 -4.125 1.00 0.00 H new ATOM 0 HD21 LEU A 34 2.355 2.830 -3.470 1.00 0.00 H new ATOM 0 HD22 LEU A 34 3.269 1.640 -2.513 1.00 0.00 H new ATOM 0 HD23 LEU A 34 4.075 3.110 -3.112 1.00 0.00 H new ATOM 531 N GLN A 35 7.596 -0.129 -3.428 1.00 0.00 N ATOM 532 CA GLN A 35 8.757 -1.068 -3.369 1.00 0.00 C ATOM 533 C GLN A 35 8.987 -1.583 -1.943 1.00 0.00 C ATOM 534 O GLN A 35 9.405 -2.706 -1.741 1.00 0.00 O ATOM 535 CB GLN A 35 9.953 -0.238 -3.835 1.00 0.00 C ATOM 536 CG GLN A 35 9.982 -0.195 -5.364 1.00 0.00 C ATOM 537 CD GLN A 35 11.301 0.419 -5.834 1.00 0.00 C ATOM 538 OE1 GLN A 35 12.284 0.396 -5.121 1.00 0.00 O ATOM 539 NE2 GLN A 35 11.364 0.973 -7.014 1.00 0.00 N ATOM 0 H GLN A 35 7.773 0.744 -3.926 1.00 0.00 H new ATOM 0 HA GLN A 35 8.593 -1.950 -3.987 1.00 0.00 H new ATOM 0 HB2 GLN A 35 9.885 0.773 -3.434 1.00 0.00 H new ATOM 0 HB3 GLN A 35 10.879 -0.670 -3.455 1.00 0.00 H new ATOM 0 HG2 GLN A 35 9.873 -1.201 -5.768 1.00 0.00 H new ATOM 0 HG3 GLN A 35 9.143 0.391 -5.738 1.00 0.00 H new ATOM 0 HE21 GLN A 35 10.539 0.992 -7.613 1.00 0.00 H new ATOM 0 HE22 GLN A 35 12.239 1.386 -7.337 1.00 0.00 H new ATOM 548 N ILE A 36 8.723 -0.776 -0.956 1.00 0.00 N ATOM 549 CA ILE A 36 8.937 -1.230 0.453 1.00 0.00 C ATOM 550 C ILE A 36 7.792 -2.126 0.884 1.00 0.00 C ATOM 551 O ILE A 36 7.930 -3.324 1.042 1.00 0.00 O ATOM 552 CB ILE A 36 8.901 0.034 1.312 1.00 0.00 C ATOM 553 CG1 ILE A 36 9.282 1.251 0.480 1.00 0.00 C ATOM 554 CG2 ILE A 36 9.850 -0.117 2.490 1.00 0.00 C ATOM 555 CD1 ILE A 36 10.559 0.961 -0.313 1.00 0.00 C ATOM 0 H ILE A 36 8.370 0.175 -1.058 1.00 0.00 H new ATOM 0 HA ILE A 36 9.874 -1.778 0.550 1.00 0.00 H new ATOM 0 HB ILE A 36 7.888 0.177 1.688 1.00 0.00 H new ATOM 0 HG12 ILE A 36 8.470 1.505 -0.201 1.00 0.00 H new ATOM 0 HG13 ILE A 36 9.435 2.113 1.129 1.00 0.00 H new ATOM 0 HG21 ILE A 36 9.821 0.787 3.099 1.00 0.00 H new ATOM 0 HG22 ILE A 36 9.547 -0.972 3.094 1.00 0.00 H new ATOM 0 HG23 ILE A 36 10.864 -0.274 2.122 1.00 0.00 H new ATOM 0 HD11 ILE A 36 10.826 1.836 -0.906 1.00 0.00 H new ATOM 0 HD12 ILE A 36 11.371 0.729 0.377 1.00 0.00 H new ATOM 0 HD13 ILE A 36 10.391 0.112 -0.975 1.00 0.00 H new ATOM 567 N ALA A 37 6.657 -1.533 1.072 1.00 0.00 N ATOM 568 CA ALA A 37 5.466 -2.322 1.496 1.00 0.00 C ATOM 569 C ALA A 37 5.318 -3.543 0.587 1.00 0.00 C ATOM 570 O ALA A 37 4.975 -4.626 1.026 1.00 0.00 O ATOM 571 CB ALA A 37 4.279 -1.372 1.345 1.00 0.00 C ATOM 0 H ALA A 37 6.495 -0.533 0.952 1.00 0.00 H new ATOM 0 HA ALA A 37 5.544 -2.691 2.519 1.00 0.00 H new ATOM 0 HB1 ALA A 37 3.363 -1.884 1.640 1.00 0.00 H new ATOM 0 HB2 ALA A 37 4.428 -0.500 1.981 1.00 0.00 H new ATOM 0 HB3 ALA A 37 4.198 -1.053 0.306 1.00 0.00 H new ATOM 577 N LEU A 38 5.595 -3.380 -0.679 1.00 0.00 N ATOM 578 CA LEU A 38 5.492 -4.533 -1.612 1.00 0.00 C ATOM 579 C LEU A 38 6.436 -5.635 -1.137 1.00 0.00 C ATOM 580 O LEU A 38 6.051 -6.781 -0.981 1.00 0.00 O ATOM 581 CB LEU A 38 5.930 -3.996 -2.973 1.00 0.00 C ATOM 582 CG LEU A 38 4.809 -3.145 -3.572 1.00 0.00 C ATOM 583 CD1 LEU A 38 5.299 -2.490 -4.864 1.00 0.00 C ATOM 584 CD2 LEU A 38 3.603 -4.036 -3.879 1.00 0.00 C ATOM 0 H LEU A 38 5.887 -2.500 -1.104 1.00 0.00 H new ATOM 0 HA LEU A 38 4.487 -4.951 -1.661 1.00 0.00 H new ATOM 0 HB2 LEU A 38 6.836 -3.399 -2.866 1.00 0.00 H new ATOM 0 HB3 LEU A 38 6.170 -4.823 -3.642 1.00 0.00 H new ATOM 0 HG LEU A 38 4.520 -2.372 -2.860 1.00 0.00 H new ATOM 0 HD11 LEU A 38 4.500 -1.884 -5.290 1.00 0.00 H new ATOM 0 HD12 LEU A 38 6.159 -1.856 -4.647 1.00 0.00 H new ATOM 0 HD13 LEU A 38 5.588 -3.262 -5.577 1.00 0.00 H new ATOM 0 HD21 LEU A 38 2.803 -3.431 -4.306 1.00 0.00 H new ATOM 0 HD22 LEU A 38 3.893 -4.809 -4.591 1.00 0.00 H new ATOM 0 HD23 LEU A 38 3.253 -4.504 -2.959 1.00 0.00 H new ATOM 596 N ALA A 39 7.671 -5.293 -0.884 1.00 0.00 N ATOM 597 CA ALA A 39 8.630 -6.315 -0.396 1.00 0.00 C ATOM 598 C ALA A 39 7.976 -7.099 0.739 1.00 0.00 C ATOM 599 O ALA A 39 8.095 -8.302 0.824 1.00 0.00 O ATOM 600 CB ALA A 39 9.836 -5.525 0.114 1.00 0.00 C ATOM 0 H ALA A 39 8.052 -4.353 -0.995 1.00 0.00 H new ATOM 0 HA ALA A 39 8.925 -7.027 -1.167 1.00 0.00 H new ATOM 0 HB1 ALA A 39 10.590 -6.216 0.492 1.00 0.00 H new ATOM 0 HB2 ALA A 39 10.258 -4.938 -0.702 1.00 0.00 H new ATOM 0 HB3 ALA A 39 9.521 -4.857 0.916 1.00 0.00 H new ATOM 606 N SER A 40 7.267 -6.425 1.605 1.00 0.00 N ATOM 607 CA SER A 40 6.590 -7.136 2.724 1.00 0.00 C ATOM 608 C SER A 40 5.702 -8.241 2.159 1.00 0.00 C ATOM 609 O SER A 40 5.898 -9.408 2.433 1.00 0.00 O ATOM 610 CB SER A 40 5.750 -6.072 3.429 1.00 0.00 C ATOM 611 OG SER A 40 6.477 -4.850 3.469 1.00 0.00 O ATOM 0 H SER A 40 7.129 -5.415 1.585 1.00 0.00 H new ATOM 0 HA SER A 40 7.294 -7.604 3.411 1.00 0.00 H new ATOM 0 HB2 SER A 40 4.806 -5.930 2.903 1.00 0.00 H new ATOM 0 HB3 SER A 40 5.506 -6.396 4.440 1.00 0.00 H new ATOM 0 HG SER A 40 6.108 -4.273 4.170 1.00 0.00 H new ATOM 617 N PHE A 41 4.741 -7.883 1.355 1.00 0.00 N ATOM 618 CA PHE A 41 3.860 -8.884 0.750 1.00 0.00 C ATOM 619 C PHE A 41 4.639 -10.146 0.385 1.00 0.00 C ATOM 620 O PHE A 41 4.284 -11.244 0.764 1.00 0.00 O ATOM 621 CB PHE A 41 3.390 -8.169 -0.495 1.00 0.00 C ATOM 622 CG PHE A 41 1.902 -8.180 -0.499 1.00 0.00 C ATOM 623 CD1 PHE A 41 1.245 -7.579 0.560 1.00 0.00 C ATOM 624 CD2 PHE A 41 1.183 -8.786 -1.532 1.00 0.00 C ATOM 625 CE1 PHE A 41 -0.135 -7.569 0.608 1.00 0.00 C ATOM 626 CE2 PHE A 41 -0.216 -8.780 -1.492 1.00 0.00 C ATOM 627 CZ PHE A 41 -0.878 -8.168 -0.419 1.00 0.00 C ATOM 0 H PHE A 41 4.536 -6.918 1.095 1.00 0.00 H new ATOM 0 HA PHE A 41 3.054 -9.217 1.404 1.00 0.00 H new ATOM 0 HB2 PHE A 41 3.763 -7.145 -0.510 1.00 0.00 H new ATOM 0 HB3 PHE A 41 3.777 -8.662 -1.387 1.00 0.00 H new ATOM 0 HD1 PHE A 41 1.814 -7.116 1.353 1.00 0.00 H new ATOM 0 HD2 PHE A 41 1.702 -9.255 -2.355 1.00 0.00 H new ATOM 0 HE1 PHE A 41 -0.643 -7.099 1.438 1.00 0.00 H new ATOM 0 HE2 PHE A 41 -0.783 -9.245 -2.285 1.00 0.00 H new ATOM 0 HZ PHE A 41 -1.957 -8.158 -0.383 1.00 0.00 H new ATOM 637 N TYR A 42 5.700 -9.990 -0.353 1.00 0.00 N ATOM 638 CA TYR A 42 6.509 -11.165 -0.754 1.00 0.00 C ATOM 639 C TYR A 42 7.472 -11.542 0.374 1.00 0.00 C ATOM 640 O TYR A 42 7.624 -12.698 0.718 1.00 0.00 O ATOM 641 CB TYR A 42 7.262 -10.707 -2.002 1.00 0.00 C ATOM 642 CG TYR A 42 6.267 -10.421 -3.105 1.00 0.00 C ATOM 643 CD1 TYR A 42 5.399 -9.325 -3.004 1.00 0.00 C ATOM 644 CD2 TYR A 42 6.208 -11.256 -4.228 1.00 0.00 C ATOM 645 CE1 TYR A 42 4.474 -9.065 -4.021 1.00 0.00 C ATOM 646 CE2 TYR A 42 5.282 -10.996 -5.246 1.00 0.00 C ATOM 647 CZ TYR A 42 4.415 -9.902 -5.142 1.00 0.00 C ATOM 648 OH TYR A 42 3.502 -9.647 -6.146 1.00 0.00 O ATOM 0 H TYR A 42 6.041 -9.092 -0.696 1.00 0.00 H new ATOM 0 HA TYR A 42 5.906 -12.051 -0.954 1.00 0.00 H new ATOM 0 HB2 TYR A 42 7.846 -9.813 -1.782 1.00 0.00 H new ATOM 0 HB3 TYR A 42 7.965 -11.477 -2.320 1.00 0.00 H new ATOM 0 HD1 TYR A 42 5.444 -8.680 -2.139 1.00 0.00 H new ATOM 0 HD2 TYR A 42 6.877 -12.100 -4.309 1.00 0.00 H new ATOM 0 HE1 TYR A 42 3.806 -8.220 -3.942 1.00 0.00 H new ATOM 0 HE2 TYR A 42 5.237 -11.640 -6.112 1.00 0.00 H new ATOM 0 HH TYR A 42 3.594 -10.322 -6.851 1.00 0.00 H new ATOM 658 N GLU A 43 8.114 -10.570 0.957 1.00 0.00 N ATOM 659 CA GLU A 43 9.058 -10.852 2.070 1.00 0.00 C ATOM 660 C GLU A 43 8.296 -11.288 3.310 1.00 0.00 C ATOM 661 O GLU A 43 7.084 -11.218 3.366 1.00 0.00 O ATOM 662 CB GLU A 43 9.781 -9.530 2.327 1.00 0.00 C ATOM 663 CG GLU A 43 10.512 -9.090 1.056 1.00 0.00 C ATOM 664 CD GLU A 43 12.020 -9.078 1.312 1.00 0.00 C ATOM 665 OE1 GLU A 43 12.404 -8.985 2.466 1.00 0.00 O ATOM 666 OE2 GLU A 43 12.765 -9.163 0.349 1.00 0.00 O ATOM 0 H GLU A 43 8.024 -9.585 0.708 1.00 0.00 H new ATOM 0 HA GLU A 43 9.752 -11.655 1.824 1.00 0.00 H new ATOM 0 HB2 GLU A 43 9.066 -8.766 2.631 1.00 0.00 H new ATOM 0 HB3 GLU A 43 10.491 -9.645 3.146 1.00 0.00 H new ATOM 0 HG2 GLU A 43 10.277 -9.768 0.236 1.00 0.00 H new ATOM 0 HG3 GLU A 43 10.176 -8.098 0.755 1.00 0.00 H new ATOM 673 N ASP A 44 8.997 -11.713 4.319 1.00 0.00 N ATOM 674 CA ASP A 44 8.307 -12.121 5.567 1.00 0.00 C ATOM 675 C ASP A 44 7.549 -10.915 6.109 1.00 0.00 C ATOM 676 O ASP A 44 6.880 -10.983 7.121 1.00 0.00 O ATOM 677 CB ASP A 44 9.421 -12.543 6.526 1.00 0.00 C ATOM 678 CG ASP A 44 8.806 -13.073 7.822 1.00 0.00 C ATOM 679 OD1 ASP A 44 7.982 -13.970 7.741 1.00 0.00 O ATOM 680 OD2 ASP A 44 9.168 -12.574 8.875 1.00 0.00 O ATOM 0 H ASP A 44 10.014 -11.795 4.333 1.00 0.00 H new ATOM 0 HA ASP A 44 7.593 -12.932 5.422 1.00 0.00 H new ATOM 0 HB2 ASP A 44 10.041 -13.312 6.064 1.00 0.00 H new ATOM 0 HB3 ASP A 44 10.072 -11.695 6.740 1.00 0.00 H new ATOM 685 N GLY A 45 7.656 -9.802 5.429 1.00 0.00 N ATOM 686 CA GLY A 45 6.946 -8.575 5.891 1.00 0.00 C ATOM 687 C GLY A 45 7.915 -7.687 6.674 1.00 0.00 C ATOM 688 O GLY A 45 7.868 -7.619 7.886 1.00 0.00 O ATOM 0 H GLY A 45 8.204 -9.692 4.576 1.00 0.00 H new ATOM 0 HA2 GLY A 45 6.547 -8.030 5.036 1.00 0.00 H new ATOM 0 HA3 GLY A 45 6.098 -8.848 6.519 1.00 0.00 H new ATOM 692 N GLY A 46 8.793 -7.006 5.992 1.00 0.00 N ATOM 693 CA GLY A 46 9.762 -6.125 6.694 1.00 0.00 C ATOM 694 C GLY A 46 10.671 -5.442 5.670 1.00 0.00 C ATOM 695 O GLY A 46 10.860 -4.242 5.783 1.00 0.00 O ATOM 696 OXT GLY A 46 11.162 -6.132 4.792 1.00 0.00 O ATOM 0 H GLY A 46 8.880 -7.023 4.976 1.00 0.00 H new ATOM 0 HA2 GLY A 46 9.229 -5.375 7.279 1.00 0.00 H new ATOM 0 HA3 GLY A 46 10.360 -6.710 7.393 1.00 0.00 H new TER 700 GLY A 46