USER MOD reduce.3.24.130724 H: found=0, std=0, add=334, rem=0, adj=5 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 168:sc= 0 (180deg=-0.138) USER MOD Single : A 1 MET N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 GLN : amide:sc= -4.87! C(o=-4.9!,f=-11!) USER MOD Single : A 16 THR OG1 : rot 100:sc= -4.58! USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 35 GLN : amide:sc= -1.26! C(o=-1.3!,f=-3.1!) USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 42 TYR OH : rot 180:sc= -0.619 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -3.117 15.793 -1.945 1.00 0.00 N ATOM 2 CA MET A 1 -2.350 15.350 -0.745 1.00 0.00 C ATOM 3 C MET A 1 -3.125 14.267 0.009 1.00 0.00 C ATOM 4 O MET A 1 -2.851 13.090 -0.118 1.00 0.00 O ATOM 5 CB MET A 1 -2.203 16.603 0.116 1.00 0.00 C ATOM 6 CG MET A 1 -1.749 16.206 1.523 1.00 0.00 C ATOM 7 SD MET A 1 -0.272 17.151 1.969 1.00 0.00 S ATOM 8 CE MET A 1 -1.071 18.769 2.108 1.00 0.00 C ATOM 0 H1 MET A 1 -2.580 16.528 -2.448 1.00 0.00 H new ATOM 0 H2 MET A 1 -3.270 14.982 -2.578 1.00 0.00 H new ATOM 0 H3 MET A 1 -4.036 16.178 -1.647 1.00 0.00 H new ATOM 0 HA MET A 1 -1.383 14.921 -1.008 1.00 0.00 H new ATOM 0 HB2 MET A 1 -1.479 17.283 -0.333 1.00 0.00 H new ATOM 0 HB3 MET A 1 -3.152 17.136 0.166 1.00 0.00 H new ATOM 0 HG2 MET A 1 -2.546 16.397 2.241 1.00 0.00 H new ATOM 0 HG3 MET A 1 -1.535 15.138 1.560 1.00 0.00 H new ATOM 0 HE1 MET A 1 -0.387 19.473 2.583 1.00 0.00 H new ATOM 0 HE2 MET A 1 -1.333 19.132 1.114 1.00 0.00 H new ATOM 0 HE3 MET A 1 -1.974 18.678 2.711 1.00 0.00 H new ATOM 20 N ALA A 2 -4.092 14.655 0.796 1.00 0.00 N ATOM 21 CA ALA A 2 -4.884 13.648 1.558 1.00 0.00 C ATOM 22 C ALA A 2 -5.365 12.535 0.623 1.00 0.00 C ATOM 23 O ALA A 2 -5.669 11.440 1.052 1.00 0.00 O ATOM 24 CB ALA A 2 -6.073 14.425 2.124 1.00 0.00 C ATOM 0 H ALA A 2 -4.368 15.626 0.944 1.00 0.00 H new ATOM 0 HA ALA A 2 -4.298 13.171 2.344 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -6.707 13.751 2.700 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -5.711 15.224 2.771 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -6.650 14.854 1.305 1.00 0.00 H new ATOM 30 N GLU A 3 -5.436 12.807 -0.652 1.00 0.00 N ATOM 31 CA GLU A 3 -5.896 11.763 -1.611 1.00 0.00 C ATOM 32 C GLU A 3 -4.781 10.745 -1.860 1.00 0.00 C ATOM 33 O GLU A 3 -5.021 9.650 -2.328 1.00 0.00 O ATOM 34 CB GLU A 3 -6.225 12.524 -2.897 1.00 0.00 C ATOM 35 CG GLU A 3 -7.726 12.816 -2.948 1.00 0.00 C ATOM 36 CD GLU A 3 -8.477 11.554 -3.379 1.00 0.00 C ATOM 37 OE1 GLU A 3 -8.237 10.515 -2.787 1.00 0.00 O ATOM 38 OE2 GLU A 3 -9.279 11.650 -4.293 1.00 0.00 O ATOM 0 H GLU A 3 -5.196 13.706 -1.070 1.00 0.00 H new ATOM 0 HA GLU A 3 -6.755 11.207 -1.235 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -5.661 13.456 -2.935 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -5.928 11.936 -3.766 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -8.077 13.145 -1.970 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -7.926 13.628 -3.647 1.00 0.00 H new ATOM 45 N GLU A 4 -3.563 11.097 -1.550 1.00 0.00 N ATOM 46 CA GLU A 4 -2.435 10.151 -1.768 1.00 0.00 C ATOM 47 C GLU A 4 -2.607 8.915 -0.883 1.00 0.00 C ATOM 48 O GLU A 4 -2.579 7.795 -1.350 1.00 0.00 O ATOM 49 CB GLU A 4 -1.181 10.929 -1.368 1.00 0.00 C ATOM 50 CG GLU A 4 -0.867 11.977 -2.437 1.00 0.00 C ATOM 51 CD GLU A 4 0.500 12.603 -2.153 1.00 0.00 C ATOM 52 OE1 GLU A 4 1.102 12.235 -1.158 1.00 0.00 O ATOM 53 OE2 GLU A 4 0.920 13.440 -2.935 1.00 0.00 O ATOM 0 H GLU A 4 -3.301 12.000 -1.155 1.00 0.00 H new ATOM 0 HA GLU A 4 -2.383 9.799 -2.798 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -1.333 11.413 -0.403 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -0.338 10.247 -1.254 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -0.870 11.516 -3.425 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -1.638 12.748 -2.443 1.00 0.00 H new ATOM 60 N ARG A 5 -2.785 9.110 0.394 1.00 0.00 N ATOM 61 CA ARG A 5 -2.960 7.948 1.310 1.00 0.00 C ATOM 62 C ARG A 5 -3.979 6.968 0.730 1.00 0.00 C ATOM 63 O ARG A 5 -3.752 5.776 0.679 1.00 0.00 O ATOM 64 CB ARG A 5 -3.476 8.547 2.618 1.00 0.00 C ATOM 65 CG ARG A 5 -2.396 9.442 3.230 1.00 0.00 C ATOM 66 CD ARG A 5 -3.042 10.712 3.788 1.00 0.00 C ATOM 67 NE ARG A 5 -3.725 10.278 5.037 1.00 0.00 N ATOM 68 CZ ARG A 5 -4.891 10.773 5.348 1.00 0.00 C ATOM 69 NH1 ARG A 5 -5.304 11.875 4.784 1.00 0.00 N ATOM 70 NH2 ARG A 5 -5.646 10.166 6.223 1.00 0.00 N ATOM 0 H ARG A 5 -2.817 10.025 0.844 1.00 0.00 H new ATOM 0 HA ARG A 5 -2.033 7.393 1.455 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -4.381 9.125 2.433 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -3.742 7.752 3.314 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -1.873 8.908 4.024 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -1.652 9.700 2.476 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -2.294 11.478 3.993 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -3.751 11.139 3.078 1.00 0.00 H new ATOM 0 HE ARG A 5 -3.281 9.594 5.650 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -4.715 12.349 4.100 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -6.216 12.262 5.027 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -5.324 9.304 6.664 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -6.558 10.553 6.466 1.00 0.00 H new ATOM 84 N GLN A 6 -5.100 7.464 0.296 1.00 0.00 N ATOM 85 CA GLN A 6 -6.143 6.570 -0.278 1.00 0.00 C ATOM 86 C GLN A 6 -5.681 6.004 -1.622 1.00 0.00 C ATOM 87 O GLN A 6 -5.624 4.806 -1.816 1.00 0.00 O ATOM 88 CB GLN A 6 -7.380 7.454 -0.474 1.00 0.00 C ATOM 89 CG GLN A 6 -7.501 8.453 0.680 1.00 0.00 C ATOM 90 CD GLN A 6 -7.169 7.757 2.002 1.00 0.00 C ATOM 91 OE1 GLN A 6 -6.115 7.971 2.566 1.00 0.00 O ATOM 92 NE2 GLN A 6 -8.031 6.928 2.523 1.00 0.00 N ATOM 0 H GLN A 6 -5.342 8.455 0.313 1.00 0.00 H new ATOM 0 HA GLN A 6 -6.349 5.722 0.375 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -7.309 7.988 -1.422 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -8.275 6.834 -0.524 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -6.824 9.292 0.520 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -8.511 8.861 0.716 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -8.916 6.748 2.049 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -7.820 6.460 3.404 1.00 0.00 H new ATOM 101 N ASP A 7 -5.362 6.858 -2.554 1.00 0.00 N ATOM 102 CA ASP A 7 -4.915 6.374 -3.887 1.00 0.00 C ATOM 103 C ASP A 7 -3.550 5.694 -3.780 1.00 0.00 C ATOM 104 O ASP A 7 -3.391 4.541 -4.131 1.00 0.00 O ATOM 105 CB ASP A 7 -4.823 7.630 -4.755 1.00 0.00 C ATOM 106 CG ASP A 7 -4.608 7.228 -6.215 1.00 0.00 C ATOM 107 OD1 ASP A 7 -5.309 6.342 -6.675 1.00 0.00 O ATOM 108 OD2 ASP A 7 -3.745 7.813 -6.849 1.00 0.00 O ATOM 0 H ASP A 7 -5.392 7.872 -2.449 1.00 0.00 H new ATOM 0 HA ASP A 7 -5.600 5.637 -4.306 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -5.736 8.218 -4.660 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -4.001 8.260 -4.416 1.00 0.00 H new ATOM 113 N ALA A 8 -2.562 6.396 -3.299 1.00 0.00 N ATOM 114 CA ALA A 8 -1.210 5.781 -3.173 1.00 0.00 C ATOM 115 C ALA A 8 -1.330 4.375 -2.589 1.00 0.00 C ATOM 116 O ALA A 8 -0.842 3.415 -3.152 1.00 0.00 O ATOM 117 CB ALA A 8 -0.439 6.699 -2.223 1.00 0.00 C ATOM 0 H ALA A 8 -2.631 7.365 -2.989 1.00 0.00 H new ATOM 0 HA ALA A 8 -0.706 5.685 -4.135 1.00 0.00 H new ATOM 0 HB1 ALA A 8 0.569 6.311 -2.080 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -0.385 7.701 -2.649 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -0.951 6.741 -1.262 1.00 0.00 H new ATOM 123 N LEU A 9 -1.991 4.238 -1.474 1.00 0.00 N ATOM 124 CA LEU A 9 -2.152 2.886 -0.876 1.00 0.00 C ATOM 125 C LEU A 9 -2.887 1.996 -1.869 1.00 0.00 C ATOM 126 O LEU A 9 -2.422 0.931 -2.221 1.00 0.00 O ATOM 127 CB LEU A 9 -2.990 3.115 0.385 1.00 0.00 C ATOM 128 CG LEU A 9 -3.692 1.821 0.810 1.00 0.00 C ATOM 129 CD1 LEU A 9 -4.965 1.634 -0.014 1.00 0.00 C ATOM 130 CD2 LEU A 9 -2.763 0.624 0.594 1.00 0.00 C ATOM 0 H LEU A 9 -2.425 5.001 -0.954 1.00 0.00 H new ATOM 0 HA LEU A 9 -1.206 2.399 -0.639 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -2.351 3.470 1.193 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -3.731 3.893 0.199 1.00 0.00 H new ATOM 0 HG LEU A 9 -3.948 1.887 1.867 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -5.463 0.713 0.290 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -5.633 2.479 0.151 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -4.708 1.576 -1.072 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -3.271 -0.291 0.899 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -2.496 0.556 -0.461 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -1.859 0.753 1.190 1.00 0.00 H new ATOM 142 N ARG A 10 -4.022 2.418 -2.344 1.00 0.00 N ATOM 143 CA ARG A 10 -4.739 1.577 -3.326 1.00 0.00 C ATOM 144 C ARG A 10 -3.762 1.171 -4.419 1.00 0.00 C ATOM 145 O ARG A 10 -3.756 0.043 -4.870 1.00 0.00 O ATOM 146 CB ARG A 10 -5.859 2.450 -3.860 1.00 0.00 C ATOM 147 CG ARG A 10 -7.032 2.356 -2.891 1.00 0.00 C ATOM 148 CD ARG A 10 -7.585 0.926 -2.906 1.00 0.00 C ATOM 149 NE ARG A 10 -8.307 0.808 -4.203 1.00 0.00 N ATOM 150 CZ ARG A 10 -9.163 -0.159 -4.388 1.00 0.00 C ATOM 151 NH1 ARG A 10 -8.741 -1.387 -4.524 1.00 0.00 N ATOM 152 NH2 ARG A 10 -10.440 0.100 -4.438 1.00 0.00 N ATOM 0 H ARG A 10 -4.476 3.297 -2.097 1.00 0.00 H new ATOM 0 HA ARG A 10 -5.146 0.659 -2.901 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -5.525 3.483 -3.955 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -6.159 2.119 -4.854 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -6.710 2.624 -1.885 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -7.811 3.063 -3.175 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -6.783 0.191 -2.832 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -8.255 0.753 -2.064 1.00 0.00 H new ATOM 0 HE ARG A 10 -8.132 1.483 -4.947 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -7.742 -1.590 -4.486 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -9.410 -2.143 -4.669 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -10.770 1.059 -4.332 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -11.109 -0.657 -4.583 1.00 0.00 H new ATOM 166 N GLU A 11 -2.890 2.062 -4.811 1.00 0.00 N ATOM 167 CA GLU A 11 -1.885 1.672 -5.823 1.00 0.00 C ATOM 168 C GLU A 11 -1.245 0.395 -5.311 1.00 0.00 C ATOM 169 O GLU A 11 -1.035 -0.563 -6.031 1.00 0.00 O ATOM 170 CB GLU A 11 -0.871 2.812 -5.848 1.00 0.00 C ATOM 171 CG GLU A 11 -0.040 2.732 -7.132 1.00 0.00 C ATOM 172 CD GLU A 11 -0.808 3.390 -8.279 1.00 0.00 C ATOM 173 OE1 GLU A 11 -1.987 3.653 -8.103 1.00 0.00 O ATOM 174 OE2 GLU A 11 -0.206 3.619 -9.315 1.00 0.00 O ATOM 0 H GLU A 11 -2.835 3.024 -4.477 1.00 0.00 H new ATOM 0 HA GLU A 11 -2.289 1.504 -6.821 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -1.386 3.771 -5.795 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -0.219 2.752 -4.977 1.00 0.00 H new ATOM 0 HG2 GLU A 11 0.919 3.231 -6.989 1.00 0.00 H new ATOM 0 HG3 GLU A 11 0.175 1.691 -7.374 1.00 0.00 H new ATOM 181 N PHE A 12 -0.977 0.373 -4.037 1.00 0.00 N ATOM 182 CA PHE A 12 -0.397 -0.834 -3.418 1.00 0.00 C ATOM 183 C PHE A 12 -1.413 -1.955 -3.504 1.00 0.00 C ATOM 184 O PHE A 12 -1.159 -2.996 -4.067 1.00 0.00 O ATOM 185 CB PHE A 12 -0.134 -0.461 -1.975 1.00 0.00 C ATOM 186 CG PHE A 12 0.631 -1.571 -1.304 1.00 0.00 C ATOM 187 CD1 PHE A 12 1.373 -2.475 -2.076 1.00 0.00 C ATOM 188 CD2 PHE A 12 0.591 -1.707 0.088 1.00 0.00 C ATOM 189 CE1 PHE A 12 2.074 -3.511 -1.457 1.00 0.00 C ATOM 190 CE2 PHE A 12 1.291 -2.746 0.708 1.00 0.00 C ATOM 191 CZ PHE A 12 2.032 -3.648 -0.067 1.00 0.00 C ATOM 0 H PHE A 12 -1.139 1.151 -3.397 1.00 0.00 H new ATOM 0 HA PHE A 12 0.517 -1.168 -3.908 1.00 0.00 H new ATOM 0 HB2 PHE A 12 0.433 0.468 -1.926 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -1.076 -0.287 -1.455 1.00 0.00 H new ATOM 0 HD1 PHE A 12 1.402 -2.370 -3.150 1.00 0.00 H new ATOM 0 HD2 PHE A 12 0.020 -1.010 0.683 1.00 0.00 H new ATOM 0 HE1 PHE A 12 2.648 -4.206 -2.052 1.00 0.00 H new ATOM 0 HE2 PHE A 12 1.261 -2.853 1.782 1.00 0.00 H new ATOM 0 HZ PHE A 12 2.572 -4.452 0.411 1.00 0.00 H new ATOM 201 N VAL A 13 -2.586 -1.735 -2.973 1.00 0.00 N ATOM 202 CA VAL A 13 -3.626 -2.787 -3.070 1.00 0.00 C ATOM 203 C VAL A 13 -3.651 -3.269 -4.512 1.00 0.00 C ATOM 204 O VAL A 13 -3.983 -4.395 -4.808 1.00 0.00 O ATOM 205 CB VAL A 13 -4.934 -2.115 -2.679 1.00 0.00 C ATOM 206 CG1 VAL A 13 -6.090 -3.093 -2.892 1.00 0.00 C ATOM 207 CG2 VAL A 13 -4.854 -1.736 -1.204 1.00 0.00 C ATOM 0 H VAL A 13 -2.862 -0.884 -2.484 1.00 0.00 H new ATOM 0 HA VAL A 13 -3.446 -3.647 -2.425 1.00 0.00 H new ATOM 0 HB VAL A 13 -5.101 -1.227 -3.288 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -7.028 -2.614 -2.612 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -6.130 -3.386 -3.941 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -5.936 -3.978 -2.274 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -5.783 -1.252 -0.902 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -4.701 -2.634 -0.605 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -4.021 -1.051 -1.049 1.00 0.00 H new ATOM 217 N ALA A 14 -3.247 -2.422 -5.414 1.00 0.00 N ATOM 218 CA ALA A 14 -3.191 -2.835 -6.831 1.00 0.00 C ATOM 219 C ALA A 14 -2.074 -3.860 -6.966 1.00 0.00 C ATOM 220 O ALA A 14 -2.165 -4.815 -7.711 1.00 0.00 O ATOM 221 CB ALA A 14 -2.848 -1.568 -7.606 1.00 0.00 C ATOM 0 H ALA A 14 -2.954 -1.463 -5.226 1.00 0.00 H new ATOM 0 HA ALA A 14 -4.119 -3.276 -7.196 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -2.789 -1.797 -8.670 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -3.621 -0.818 -7.439 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -1.888 -1.181 -7.264 1.00 0.00 H new ATOM 227 N VAL A 15 -1.016 -3.657 -6.228 1.00 0.00 N ATOM 228 CA VAL A 15 0.127 -4.598 -6.275 1.00 0.00 C ATOM 229 C VAL A 15 -0.074 -5.739 -5.285 1.00 0.00 C ATOM 230 O VAL A 15 -0.007 -6.904 -5.626 1.00 0.00 O ATOM 231 CB VAL A 15 1.324 -3.772 -5.837 1.00 0.00 C ATOM 232 CG1 VAL A 15 2.600 -4.527 -6.172 1.00 0.00 C ATOM 233 CG2 VAL A 15 1.301 -2.424 -6.547 1.00 0.00 C ATOM 0 H VAL A 15 -0.899 -2.870 -5.590 1.00 0.00 H new ATOM 0 HA VAL A 15 0.245 -5.038 -7.265 1.00 0.00 H new ATOM 0 HB VAL A 15 1.284 -3.600 -4.761 1.00 0.00 H new ATOM 0 HG11 VAL A 15 3.463 -3.939 -5.860 1.00 0.00 H new ATOM 0 HG12 VAL A 15 2.605 -5.484 -5.650 1.00 0.00 H new ATOM 0 HG13 VAL A 15 2.649 -4.700 -7.247 1.00 0.00 H new ATOM 0 HG21 VAL A 15 2.160 -1.832 -6.232 1.00 0.00 H new ATOM 0 HG22 VAL A 15 1.343 -2.580 -7.625 1.00 0.00 H new ATOM 0 HG23 VAL A 15 0.383 -1.894 -6.293 1.00 0.00 H new ATOM 243 N THR A 16 -0.309 -5.397 -4.056 1.00 0.00 N ATOM 244 CA THR A 16 -0.509 -6.426 -3.004 1.00 0.00 C ATOM 245 C THR A 16 -1.918 -6.938 -3.061 1.00 0.00 C ATOM 246 O THR A 16 -2.210 -8.075 -2.750 1.00 0.00 O ATOM 247 CB THR A 16 -0.312 -5.674 -1.697 1.00 0.00 C ATOM 248 OG1 THR A 16 -0.651 -6.512 -0.606 1.00 0.00 O ATOM 249 CG2 THR A 16 -1.177 -4.415 -1.667 1.00 0.00 C ATOM 0 H THR A 16 -0.372 -4.433 -3.729 1.00 0.00 H new ATOM 0 HA THR A 16 0.167 -7.273 -3.117 1.00 0.00 H new ATOM 0 HB THR A 16 0.735 -5.381 -1.619 1.00 0.00 H new ATOM 0 HG1 THR A 16 0.166 -6.881 -0.211 1.00 0.00 H new ATOM 0 HG21 THR A 16 -1.023 -3.890 -0.724 1.00 0.00 H new ATOM 0 HG22 THR A 16 -0.899 -3.763 -2.495 1.00 0.00 H new ATOM 0 HG23 THR A 16 -2.227 -4.693 -1.760 1.00 0.00 H new ATOM 257 N GLY A 17 -2.801 -6.069 -3.397 1.00 0.00 N ATOM 258 CA GLY A 17 -4.220 -6.451 -3.412 1.00 0.00 C ATOM 259 C GLY A 17 -4.588 -6.687 -1.963 1.00 0.00 C ATOM 260 O GLY A 17 -5.599 -7.281 -1.644 1.00 0.00 O ATOM 0 H GLY A 17 -2.603 -5.105 -3.664 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -4.834 -5.664 -3.850 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -4.379 -7.349 -4.009 1.00 0.00 H new ATOM 264 N ALA A 18 -3.747 -6.216 -1.072 1.00 0.00 N ATOM 265 CA ALA A 18 -4.031 -6.411 0.372 1.00 0.00 C ATOM 266 C ALA A 18 -5.416 -5.862 0.699 1.00 0.00 C ATOM 267 O ALA A 18 -6.150 -5.450 -0.176 1.00 0.00 O ATOM 268 CB ALA A 18 -2.959 -5.613 1.109 1.00 0.00 C ATOM 0 H ALA A 18 -2.887 -5.711 -1.286 1.00 0.00 H new ATOM 0 HA ALA A 18 -4.016 -7.463 0.658 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -3.107 -5.711 2.184 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -1.973 -5.994 0.842 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -3.030 -4.562 0.828 1.00 0.00 H new ATOM 274 N GLU A 19 -5.776 -5.834 1.947 1.00 0.00 N ATOM 275 CA GLU A 19 -7.094 -5.295 2.315 1.00 0.00 C ATOM 276 C GLU A 19 -6.953 -3.799 2.557 1.00 0.00 C ATOM 277 O GLU A 19 -5.997 -3.355 3.162 1.00 0.00 O ATOM 278 CB GLU A 19 -7.476 -6.026 3.605 1.00 0.00 C ATOM 279 CG GLU A 19 -8.074 -5.044 4.605 1.00 0.00 C ATOM 280 CD GLU A 19 -8.210 -5.720 5.971 1.00 0.00 C ATOM 281 OE1 GLU A 19 -7.189 -5.976 6.587 1.00 0.00 O ATOM 282 OE2 GLU A 19 -9.332 -5.967 6.378 1.00 0.00 O ATOM 0 H GLU A 19 -5.207 -6.164 2.726 1.00 0.00 H new ATOM 0 HA GLU A 19 -7.852 -5.438 1.545 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -8.194 -6.816 3.386 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -6.596 -6.505 4.035 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -7.440 -4.161 4.687 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -9.050 -4.705 4.257 1.00 0.00 H new ATOM 289 N GLU A 20 -7.886 -3.016 2.102 1.00 0.00 N ATOM 290 CA GLU A 20 -7.786 -1.550 2.327 1.00 0.00 C ATOM 291 C GLU A 20 -7.062 -1.292 3.643 1.00 0.00 C ATOM 292 O GLU A 20 -6.167 -0.478 3.731 1.00 0.00 O ATOM 293 CB GLU A 20 -9.228 -1.053 2.428 1.00 0.00 C ATOM 294 CG GLU A 20 -10.159 -2.220 2.756 1.00 0.00 C ATOM 295 CD GLU A 20 -11.410 -1.698 3.462 1.00 0.00 C ATOM 296 OE1 GLU A 20 -11.284 -1.236 4.584 1.00 0.00 O ATOM 297 OE2 GLU A 20 -12.475 -1.769 2.870 1.00 0.00 O ATOM 0 H GLU A 20 -8.710 -3.325 1.586 1.00 0.00 H new ATOM 0 HA GLU A 20 -7.238 -1.047 1.531 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -9.305 -0.287 3.200 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -9.529 -0.590 1.488 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -10.438 -2.744 1.842 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -9.645 -2.941 3.392 1.00 0.00 H new ATOM 304 N ASP A 21 -7.462 -1.985 4.666 1.00 0.00 N ATOM 305 CA ASP A 21 -6.827 -1.800 5.995 1.00 0.00 C ATOM 306 C ASP A 21 -5.524 -2.596 6.132 1.00 0.00 C ATOM 307 O ASP A 21 -4.544 -2.093 6.646 1.00 0.00 O ATOM 308 CB ASP A 21 -7.866 -2.290 7.004 1.00 0.00 C ATOM 309 CG ASP A 21 -9.105 -1.395 6.936 1.00 0.00 C ATOM 310 OD1 ASP A 21 -9.146 -0.538 6.068 1.00 0.00 O ATOM 311 OD2 ASP A 21 -9.992 -1.580 7.754 1.00 0.00 O ATOM 0 H ASP A 21 -8.209 -2.679 4.638 1.00 0.00 H new ATOM 0 HA ASP A 21 -6.549 -0.758 6.153 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -8.138 -3.323 6.789 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -7.447 -2.274 8.010 1.00 0.00 H new ATOM 316 N ARG A 22 -5.483 -3.825 5.692 1.00 0.00 N ATOM 317 CA ARG A 22 -4.238 -4.599 5.820 1.00 0.00 C ATOM 318 C ARG A 22 -3.102 -3.849 5.150 1.00 0.00 C ATOM 319 O ARG A 22 -2.053 -3.628 5.728 1.00 0.00 O ATOM 320 CB ARG A 22 -4.555 -5.889 5.090 1.00 0.00 C ATOM 321 CG ARG A 22 -4.045 -7.055 5.912 1.00 0.00 C ATOM 322 CD ARG A 22 -2.533 -7.203 5.718 1.00 0.00 C ATOM 323 NE ARG A 22 -2.292 -8.672 5.699 1.00 0.00 N ATOM 324 CZ ARG A 22 -1.227 -9.167 6.267 1.00 0.00 C ATOM 325 NH1 ARG A 22 -1.237 -9.446 7.542 1.00 0.00 N ATOM 326 NH2 ARG A 22 -0.151 -9.382 5.561 1.00 0.00 N ATOM 0 H ARG A 22 -6.261 -4.316 5.252 1.00 0.00 H new ATOM 0 HA ARG A 22 -3.926 -4.772 6.850 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -5.630 -5.979 4.934 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -4.088 -5.889 4.105 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -4.272 -6.896 6.966 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -4.551 -7.973 5.612 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -2.206 -6.737 4.788 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -1.982 -6.722 6.526 1.00 0.00 H new ATOM 0 HE ARG A 22 -2.960 -9.292 5.241 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -2.078 -9.277 8.094 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -0.404 -9.833 7.986 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -0.142 -9.163 4.565 1.00 0.00 H new ATOM 0 HH22 ARG A 22 0.682 -9.769 6.005 1.00 0.00 H new ATOM 340 N ALA A 23 -3.310 -3.432 3.942 1.00 0.00 N ATOM 341 CA ALA A 23 -2.251 -2.672 3.251 1.00 0.00 C ATOM 342 C ALA A 23 -1.998 -1.391 4.030 1.00 0.00 C ATOM 343 O ALA A 23 -0.906 -1.139 4.486 1.00 0.00 O ATOM 344 CB ALA A 23 -2.814 -2.370 1.870 1.00 0.00 C ATOM 0 H ALA A 23 -4.164 -3.584 3.406 1.00 0.00 H new ATOM 0 HA ALA A 23 -1.307 -3.211 3.176 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -2.081 -1.805 1.294 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -3.037 -3.305 1.356 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -3.728 -1.784 1.970 1.00 0.00 H new ATOM 350 N ARG A 24 -3.007 -0.590 4.213 1.00 0.00 N ATOM 351 CA ARG A 24 -2.804 0.663 4.985 1.00 0.00 C ATOM 352 C ARG A 24 -2.058 0.349 6.277 1.00 0.00 C ATOM 353 O ARG A 24 -1.385 1.194 6.833 1.00 0.00 O ATOM 354 CB ARG A 24 -4.207 1.189 5.288 1.00 0.00 C ATOM 355 CG ARG A 24 -4.289 2.671 4.914 1.00 0.00 C ATOM 356 CD ARG A 24 -5.483 3.310 5.626 1.00 0.00 C ATOM 357 NE ARG A 24 -6.111 4.193 4.604 1.00 0.00 N ATOM 358 CZ ARG A 24 -7.136 3.769 3.916 1.00 0.00 C ATOM 359 NH1 ARG A 24 -8.322 3.743 4.463 1.00 0.00 N ATOM 360 NH2 ARG A 24 -6.976 3.371 2.685 1.00 0.00 N ATOM 0 H ARG A 24 -3.953 -0.746 3.866 1.00 0.00 H new ATOM 0 HA ARG A 24 -2.215 1.398 4.437 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -4.949 0.620 4.728 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -4.436 1.057 6.345 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -3.368 3.180 5.197 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -4.395 2.780 3.835 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -6.184 2.553 5.979 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -5.164 3.880 6.498 1.00 0.00 H new ATOM 0 HE ARG A 24 -5.740 5.129 4.442 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -8.446 4.054 5.427 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -9.124 3.412 3.927 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -6.049 3.391 2.259 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -7.777 3.040 2.148 1.00 0.00 H new ATOM 374 N PHE A 25 -2.151 -0.866 6.752 1.00 0.00 N ATOM 375 CA PHE A 25 -1.432 -1.219 7.998 1.00 0.00 C ATOM 376 C PHE A 25 0.063 -1.163 7.737 1.00 0.00 C ATOM 377 O PHE A 25 0.777 -0.353 8.298 1.00 0.00 O ATOM 378 CB PHE A 25 -1.871 -2.646 8.329 1.00 0.00 C ATOM 379 CG PHE A 25 -2.525 -2.667 9.689 1.00 0.00 C ATOM 380 CD1 PHE A 25 -3.792 -2.101 9.866 1.00 0.00 C ATOM 381 CD2 PHE A 25 -1.863 -3.254 10.776 1.00 0.00 C ATOM 382 CE1 PHE A 25 -4.399 -2.121 11.127 1.00 0.00 C ATOM 383 CE2 PHE A 25 -2.470 -3.274 12.037 1.00 0.00 C ATOM 384 CZ PHE A 25 -3.738 -2.707 12.213 1.00 0.00 C ATOM 0 H PHE A 25 -2.692 -1.621 6.329 1.00 0.00 H new ATOM 0 HA PHE A 25 -1.651 -0.539 8.821 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -2.567 -3.009 7.573 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -1.011 -3.315 8.317 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -4.302 -1.648 9.029 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -0.885 -3.691 10.641 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -5.377 -1.684 11.262 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -1.960 -3.727 12.874 1.00 0.00 H new ATOM 0 HZ PHE A 25 -4.206 -2.722 13.186 1.00 0.00 H new ATOM 394 N PHE A 26 0.544 -2.004 6.873 1.00 0.00 N ATOM 395 CA PHE A 26 1.988 -1.981 6.579 1.00 0.00 C ATOM 396 C PHE A 26 2.275 -1.044 5.403 1.00 0.00 C ATOM 397 O PHE A 26 3.399 -0.631 5.186 1.00 0.00 O ATOM 398 CB PHE A 26 2.394 -3.435 6.319 1.00 0.00 C ATOM 399 CG PHE A 26 1.896 -3.956 4.993 1.00 0.00 C ATOM 400 CD1 PHE A 26 0.572 -4.388 4.851 1.00 0.00 C ATOM 401 CD2 PHE A 26 2.783 -4.056 3.918 1.00 0.00 C ATOM 402 CE1 PHE A 26 0.134 -4.911 3.627 1.00 0.00 C ATOM 403 CE2 PHE A 26 2.352 -4.584 2.698 1.00 0.00 C ATOM 404 CZ PHE A 26 1.027 -5.011 2.548 1.00 0.00 C ATOM 0 H PHE A 26 0.001 -2.700 6.363 1.00 0.00 H new ATOM 0 HA PHE A 26 2.578 -1.586 7.406 1.00 0.00 H new ATOM 0 HB2 PHE A 26 3.481 -3.514 6.350 1.00 0.00 H new ATOM 0 HB3 PHE A 26 2.005 -4.064 7.120 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -0.111 -4.318 5.684 1.00 0.00 H new ATOM 0 HD2 PHE A 26 3.805 -3.724 4.030 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -0.889 -5.237 3.514 1.00 0.00 H new ATOM 0 HE2 PHE A 26 3.041 -4.663 1.870 1.00 0.00 H new ATOM 0 HZ PHE A 26 0.693 -5.416 1.604 1.00 0.00 H new ATOM 414 N LEU A 27 1.258 -0.649 4.682 1.00 0.00 N ATOM 415 CA LEU A 27 1.473 0.316 3.569 1.00 0.00 C ATOM 416 C LEU A 27 1.980 1.612 4.187 1.00 0.00 C ATOM 417 O LEU A 27 3.022 2.122 3.834 1.00 0.00 O ATOM 418 CB LEU A 27 0.086 0.528 2.941 1.00 0.00 C ATOM 419 CG LEU A 27 0.159 1.288 1.620 1.00 0.00 C ATOM 420 CD1 LEU A 27 -0.238 2.732 1.867 1.00 0.00 C ATOM 421 CD2 LEU A 27 1.565 1.225 1.022 1.00 0.00 C ATOM 0 H LEU A 27 0.293 -0.952 4.816 1.00 0.00 H new ATOM 0 HA LEU A 27 2.189 -0.026 2.822 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -0.387 -0.440 2.775 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -0.546 1.077 3.639 1.00 0.00 H new ATOM 0 HG LEU A 27 -0.524 0.827 0.906 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -0.190 3.288 0.931 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -1.254 2.768 2.259 1.00 0.00 H new ATOM 0 HD13 LEU A 27 0.445 3.179 2.589 1.00 0.00 H new ATOM 0 HD21 LEU A 27 1.585 1.775 0.081 1.00 0.00 H new ATOM 0 HD22 LEU A 27 2.277 1.669 1.718 1.00 0.00 H new ATOM 0 HD23 LEU A 27 1.837 0.185 0.840 1.00 0.00 H new ATOM 433 N GLU A 28 1.242 2.130 5.131 1.00 0.00 N ATOM 434 CA GLU A 28 1.649 3.387 5.807 1.00 0.00 C ATOM 435 C GLU A 28 2.822 3.148 6.744 1.00 0.00 C ATOM 436 O GLU A 28 3.773 3.903 6.778 1.00 0.00 O ATOM 437 CB GLU A 28 0.426 3.819 6.598 1.00 0.00 C ATOM 438 CG GLU A 28 0.225 2.904 7.797 1.00 0.00 C ATOM 439 CD GLU A 28 1.072 3.398 8.971 1.00 0.00 C ATOM 440 OE1 GLU A 28 1.695 4.438 8.831 1.00 0.00 O ATOM 441 OE2 GLU A 28 1.084 2.728 9.990 1.00 0.00 O ATOM 0 H GLU A 28 0.365 1.729 5.464 1.00 0.00 H new ATOM 0 HA GLU A 28 1.972 4.143 5.091 1.00 0.00 H new ATOM 0 HB2 GLU A 28 0.546 4.849 6.934 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -0.457 3.793 5.959 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -0.828 2.884 8.079 1.00 0.00 H new ATOM 0 HG3 GLU A 28 0.505 1.883 7.538 1.00 0.00 H new ATOM 448 N SER A 29 2.760 2.106 7.506 1.00 0.00 N ATOM 449 CA SER A 29 3.871 1.807 8.446 1.00 0.00 C ATOM 450 C SER A 29 5.199 2.016 7.730 1.00 0.00 C ATOM 451 O SER A 29 6.165 2.486 8.295 1.00 0.00 O ATOM 452 CB SER A 29 3.687 0.349 8.813 1.00 0.00 C ATOM 453 OG SER A 29 4.298 0.095 10.071 1.00 0.00 O ATOM 0 H SER A 29 1.986 1.442 7.523 1.00 0.00 H new ATOM 0 HA SER A 29 3.868 2.447 9.328 1.00 0.00 H new ATOM 0 HB2 SER A 29 2.625 0.105 8.857 1.00 0.00 H new ATOM 0 HB3 SER A 29 4.129 -0.288 8.047 1.00 0.00 H new ATOM 0 HG SER A 29 4.177 -0.848 10.309 1.00 0.00 H new ATOM 459 N ALA A 30 5.239 1.663 6.480 1.00 0.00 N ATOM 460 CA ALA A 30 6.486 1.825 5.692 1.00 0.00 C ATOM 461 C ALA A 30 6.459 3.140 4.902 1.00 0.00 C ATOM 462 O ALA A 30 7.327 3.408 4.095 1.00 0.00 O ATOM 463 CB ALA A 30 6.492 0.636 4.739 1.00 0.00 C ATOM 0 H ALA A 30 4.453 1.265 5.966 1.00 0.00 H new ATOM 0 HA ALA A 30 7.373 1.859 6.325 1.00 0.00 H new ATOM 0 HB1 ALA A 30 7.384 0.675 4.114 1.00 0.00 H new ATOM 0 HB2 ALA A 30 6.492 -0.291 5.313 1.00 0.00 H new ATOM 0 HB3 ALA A 30 5.605 0.672 4.107 1.00 0.00 H new ATOM 469 N GLY A 31 5.464 3.952 5.119 1.00 0.00 N ATOM 470 CA GLY A 31 5.364 5.237 4.381 1.00 0.00 C ATOM 471 C GLY A 31 4.562 5.007 3.101 1.00 0.00 C ATOM 472 O GLY A 31 4.881 5.520 2.047 1.00 0.00 O ATOM 0 H GLY A 31 4.709 3.777 5.783 1.00 0.00 H new ATOM 0 HA2 GLY A 31 4.879 5.991 5.000 1.00 0.00 H new ATOM 0 HA3 GLY A 31 6.359 5.613 4.141 1.00 0.00 H new ATOM 476 N TRP A 32 3.533 4.209 3.196 1.00 0.00 N ATOM 477 CA TRP A 32 2.696 3.880 2.028 1.00 0.00 C ATOM 478 C TRP A 32 3.560 3.799 0.782 1.00 0.00 C ATOM 479 O TRP A 32 3.126 4.076 -0.318 1.00 0.00 O ATOM 480 CB TRP A 32 1.644 4.968 1.903 1.00 0.00 C ATOM 481 CG TRP A 32 1.219 5.487 3.246 1.00 0.00 C ATOM 482 CD1 TRP A 32 2.018 6.101 4.152 1.00 0.00 C ATOM 483 CD2 TRP A 32 -0.117 5.470 3.827 1.00 0.00 C ATOM 484 NE1 TRP A 32 1.258 6.434 5.261 1.00 0.00 N ATOM 485 CE2 TRP A 32 -0.064 6.072 5.103 1.00 0.00 C ATOM 486 CE3 TRP A 32 -1.357 4.984 3.374 1.00 0.00 C ATOM 487 CZ2 TRP A 32 -1.202 6.193 5.903 1.00 0.00 C ATOM 488 CZ3 TRP A 32 -2.504 5.105 4.174 1.00 0.00 C ATOM 489 CH2 TRP A 32 -2.426 5.708 5.435 1.00 0.00 C ATOM 0 H TRP A 32 3.237 3.763 4.064 1.00 0.00 H new ATOM 0 HA TRP A 32 2.211 2.911 2.149 1.00 0.00 H new ATOM 0 HB2 TRP A 32 2.039 5.789 1.304 1.00 0.00 H new ATOM 0 HB3 TRP A 32 0.776 4.576 1.373 1.00 0.00 H new ATOM 0 HD1 TRP A 32 3.073 6.298 4.030 1.00 0.00 H new ATOM 0 HE1 TRP A 32 1.630 6.891 6.093 1.00 0.00 H new ATOM 0 HE3 TRP A 32 -1.427 4.515 2.404 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 -1.137 6.658 6.876 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 -3.451 4.731 3.815 1.00 0.00 H new ATOM 0 HH2 TRP A 32 -3.312 5.798 6.046 1.00 0.00 H new ATOM 500 N ASP A 33 4.786 3.409 0.957 1.00 0.00 N ATOM 501 CA ASP A 33 5.702 3.289 -0.207 1.00 0.00 C ATOM 502 C ASP A 33 5.672 1.855 -0.735 1.00 0.00 C ATOM 503 O ASP A 33 5.444 0.916 0.002 1.00 0.00 O ATOM 504 CB ASP A 33 7.083 3.632 0.340 1.00 0.00 C ATOM 505 CG ASP A 33 7.882 4.390 -0.722 1.00 0.00 C ATOM 506 OD1 ASP A 33 8.097 3.831 -1.786 1.00 0.00 O ATOM 507 OD2 ASP A 33 8.266 5.516 -0.454 1.00 0.00 O ATOM 0 H ASP A 33 5.196 3.167 1.859 1.00 0.00 H new ATOM 0 HA ASP A 33 5.422 3.944 -1.032 1.00 0.00 H new ATOM 0 HB2 ASP A 33 6.988 4.239 1.240 1.00 0.00 H new ATOM 0 HB3 ASP A 33 7.609 2.721 0.624 1.00 0.00 H new ATOM 512 N LEU A 34 5.891 1.676 -2.005 1.00 0.00 N ATOM 513 CA LEU A 34 5.865 0.303 -2.576 1.00 0.00 C ATOM 514 C LEU A 34 7.227 -0.377 -2.415 1.00 0.00 C ATOM 515 O LEU A 34 7.323 -1.462 -1.879 1.00 0.00 O ATOM 516 CB LEU A 34 5.522 0.499 -4.052 1.00 0.00 C ATOM 517 CG LEU A 34 4.001 0.505 -4.212 1.00 0.00 C ATOM 518 CD1 LEU A 34 3.503 1.943 -4.368 1.00 0.00 C ATOM 519 CD2 LEU A 34 3.614 -0.307 -5.449 1.00 0.00 C ATOM 0 H LEU A 34 6.087 2.421 -2.673 1.00 0.00 H new ATOM 0 HA LEU A 34 5.143 -0.339 -2.072 1.00 0.00 H new ATOM 0 HB2 LEU A 34 5.943 1.437 -4.415 1.00 0.00 H new ATOM 0 HB3 LEU A 34 5.961 -0.300 -4.650 1.00 0.00 H new ATOM 0 HG LEU A 34 3.545 0.060 -3.328 1.00 0.00 H new ATOM 0 HD11 LEU A 34 2.419 1.942 -4.482 1.00 0.00 H new ATOM 0 HD12 LEU A 34 3.775 2.520 -3.484 1.00 0.00 H new ATOM 0 HD13 LEU A 34 3.960 2.393 -5.250 1.00 0.00 H new ATOM 0 HD21 LEU A 34 2.530 -0.303 -5.563 1.00 0.00 H new ATOM 0 HD22 LEU A 34 4.073 0.135 -6.333 1.00 0.00 H new ATOM 0 HD23 LEU A 34 3.962 -1.333 -5.334 1.00 0.00 H new ATOM 531 N GLN A 35 8.282 0.245 -2.864 1.00 0.00 N ATOM 532 CA GLN A 35 9.626 -0.384 -2.724 1.00 0.00 C ATOM 533 C GLN A 35 9.700 -1.167 -1.409 1.00 0.00 C ATOM 534 O GLN A 35 10.077 -2.322 -1.380 1.00 0.00 O ATOM 535 CB GLN A 35 10.605 0.788 -2.712 1.00 0.00 C ATOM 536 CG GLN A 35 10.992 1.149 -4.148 1.00 0.00 C ATOM 537 CD GLN A 35 9.743 1.158 -5.031 1.00 0.00 C ATOM 538 OE1 GLN A 35 8.939 2.066 -4.958 1.00 0.00 O ATOM 539 NE2 GLN A 35 9.544 0.178 -5.869 1.00 0.00 N ATOM 0 H GLN A 35 8.272 1.157 -3.320 1.00 0.00 H new ATOM 0 HA GLN A 35 9.847 -1.089 -3.526 1.00 0.00 H new ATOM 0 HB2 GLN A 35 10.152 1.648 -2.220 1.00 0.00 H new ATOM 0 HB3 GLN A 35 11.495 0.526 -2.140 1.00 0.00 H new ATOM 0 HG2 GLN A 35 11.472 2.127 -4.171 1.00 0.00 H new ATOM 0 HG3 GLN A 35 11.715 0.430 -4.532 1.00 0.00 H new ATOM 0 HE21 GLN A 35 10.218 -0.585 -5.931 1.00 0.00 H new ATOM 0 HE22 GLN A 35 8.714 0.175 -6.462 1.00 0.00 H new ATOM 548 N ILE A 36 9.331 -0.548 -0.323 1.00 0.00 N ATOM 549 CA ILE A 36 9.370 -1.252 0.992 1.00 0.00 C ATOM 550 C ILE A 36 8.148 -2.157 1.158 1.00 0.00 C ATOM 551 O ILE A 36 8.262 -3.359 1.290 1.00 0.00 O ATOM 552 CB ILE A 36 9.349 -0.142 2.045 1.00 0.00 C ATOM 553 CG1 ILE A 36 9.150 -0.763 3.428 1.00 0.00 C ATOM 554 CG2 ILE A 36 8.209 0.842 1.765 1.00 0.00 C ATOM 555 CD1 ILE A 36 9.644 0.208 4.502 1.00 0.00 C ATOM 0 H ILE A 36 9.003 0.417 -0.288 1.00 0.00 H new ATOM 0 HA ILE A 36 10.251 -1.888 1.081 1.00 0.00 H new ATOM 0 HB ILE A 36 10.296 0.396 2.008 1.00 0.00 H new ATOM 0 HG12 ILE A 36 8.096 -0.992 3.587 1.00 0.00 H new ATOM 0 HG13 ILE A 36 9.694 -1.705 3.497 1.00 0.00 H new ATOM 0 HG21 ILE A 36 8.209 1.625 2.524 1.00 0.00 H new ATOM 0 HG22 ILE A 36 8.349 1.290 0.781 1.00 0.00 H new ATOM 0 HG23 ILE A 36 7.257 0.312 1.790 1.00 0.00 H new ATOM 0 HD11 ILE A 36 9.501 -0.236 5.487 1.00 0.00 H new ATOM 0 HD12 ILE A 36 10.703 0.414 4.347 1.00 0.00 H new ATOM 0 HD13 ILE A 36 9.080 1.139 4.438 1.00 0.00 H new ATOM 567 N ALA A 37 6.982 -1.582 1.154 1.00 0.00 N ATOM 568 CA ALA A 37 5.742 -2.394 1.316 1.00 0.00 C ATOM 569 C ALA A 37 5.682 -3.469 0.235 1.00 0.00 C ATOM 570 O ALA A 37 5.510 -4.639 0.514 1.00 0.00 O ATOM 571 CB ALA A 37 4.591 -1.401 1.152 1.00 0.00 C ATOM 0 H ALA A 37 6.830 -0.579 1.045 1.00 0.00 H new ATOM 0 HA ALA A 37 5.701 -2.904 2.279 1.00 0.00 H new ATOM 0 HB1 ALA A 37 3.641 -1.925 1.258 1.00 0.00 H new ATOM 0 HB2 ALA A 37 4.666 -0.627 1.916 1.00 0.00 H new ATOM 0 HB3 ALA A 37 4.644 -0.942 0.165 1.00 0.00 H new ATOM 577 N LEU A 38 5.832 -3.082 -1.000 1.00 0.00 N ATOM 578 CA LEU A 38 5.794 -4.081 -2.097 1.00 0.00 C ATOM 579 C LEU A 38 6.863 -5.139 -1.859 1.00 0.00 C ATOM 580 O LEU A 38 6.599 -6.324 -1.890 1.00 0.00 O ATOM 581 CB LEU A 38 6.103 -3.284 -3.364 1.00 0.00 C ATOM 582 CG LEU A 38 5.022 -3.537 -4.404 1.00 0.00 C ATOM 583 CD1 LEU A 38 5.441 -2.906 -5.733 1.00 0.00 C ATOM 584 CD2 LEU A 38 4.839 -5.044 -4.588 1.00 0.00 C ATOM 0 H LEU A 38 5.979 -2.117 -1.295 1.00 0.00 H new ATOM 0 HA LEU A 38 4.836 -4.596 -2.165 1.00 0.00 H new ATOM 0 HB2 LEU A 38 6.157 -2.220 -3.132 1.00 0.00 H new ATOM 0 HB3 LEU A 38 7.077 -3.574 -3.759 1.00 0.00 H new ATOM 0 HG LEU A 38 4.082 -3.095 -4.072 1.00 0.00 H new ATOM 0 HD11 LEU A 38 4.668 -3.086 -6.481 1.00 0.00 H new ATOM 0 HD12 LEU A 38 5.575 -1.832 -5.600 1.00 0.00 H new ATOM 0 HD13 LEU A 38 6.379 -3.350 -6.067 1.00 0.00 H new ATOM 0 HD21 LEU A 38 4.065 -5.228 -5.333 1.00 0.00 H new ATOM 0 HD22 LEU A 38 5.777 -5.486 -4.923 1.00 0.00 H new ATOM 0 HD23 LEU A 38 4.544 -5.493 -3.640 1.00 0.00 H new ATOM 596 N ALA A 39 8.070 -4.719 -1.608 1.00 0.00 N ATOM 597 CA ALA A 39 9.152 -5.706 -1.354 1.00 0.00 C ATOM 598 C ALA A 39 8.674 -6.717 -0.312 1.00 0.00 C ATOM 599 O ALA A 39 9.102 -7.852 -0.288 1.00 0.00 O ATOM 600 CB ALA A 39 10.321 -4.886 -0.812 1.00 0.00 C ATOM 0 H ALA A 39 8.353 -3.740 -1.568 1.00 0.00 H new ATOM 0 HA ALA A 39 9.436 -6.263 -2.247 1.00 0.00 H new ATOM 0 HB1 ALA A 39 11.161 -5.547 -0.600 1.00 0.00 H new ATOM 0 HB2 ALA A 39 10.620 -4.145 -1.553 1.00 0.00 H new ATOM 0 HB3 ALA A 39 10.017 -4.380 0.104 1.00 0.00 H new ATOM 606 N SER A 40 7.789 -6.306 0.553 1.00 0.00 N ATOM 607 CA SER A 40 7.281 -7.228 1.599 1.00 0.00 C ATOM 608 C SER A 40 6.327 -8.262 1.002 1.00 0.00 C ATOM 609 O SER A 40 6.606 -9.444 0.996 1.00 0.00 O ATOM 610 CB SER A 40 6.546 -6.333 2.597 1.00 0.00 C ATOM 611 OG SER A 40 6.304 -7.063 3.792 1.00 0.00 O ATOM 0 H SER A 40 7.395 -5.365 0.578 1.00 0.00 H new ATOM 0 HA SER A 40 8.089 -7.790 2.068 1.00 0.00 H new ATOM 0 HB2 SER A 40 7.140 -5.445 2.813 1.00 0.00 H new ATOM 0 HB3 SER A 40 5.604 -5.989 2.170 1.00 0.00 H new ATOM 0 HG SER A 40 5.834 -6.492 4.435 1.00 0.00 H new ATOM 617 N PHE A 41 5.204 -7.832 0.506 1.00 0.00 N ATOM 618 CA PHE A 41 4.242 -8.771 -0.077 1.00 0.00 C ATOM 619 C PHE A 41 4.915 -9.687 -1.099 1.00 0.00 C ATOM 620 O PHE A 41 4.673 -10.877 -1.136 1.00 0.00 O ATOM 621 CB PHE A 41 3.257 -7.840 -0.744 1.00 0.00 C ATOM 622 CG PHE A 41 1.921 -8.029 -0.102 1.00 0.00 C ATOM 623 CD1 PHE A 41 1.710 -7.491 1.162 1.00 0.00 C ATOM 624 CD2 PHE A 41 0.907 -8.745 -0.746 1.00 0.00 C ATOM 625 CE1 PHE A 41 0.487 -7.658 1.794 1.00 0.00 C ATOM 626 CE2 PHE A 41 -0.329 -8.918 -0.111 1.00 0.00 C ATOM 627 CZ PHE A 41 -0.540 -8.372 1.162 1.00 0.00 C ATOM 0 H PHE A 41 4.918 -6.853 0.485 1.00 0.00 H new ATOM 0 HA PHE A 41 3.788 -9.443 0.651 1.00 0.00 H new ATOM 0 HB2 PHE A 41 3.584 -6.805 -0.642 1.00 0.00 H new ATOM 0 HB3 PHE A 41 3.198 -8.052 -1.812 1.00 0.00 H new ATOM 0 HD1 PHE A 41 2.500 -6.942 1.653 1.00 0.00 H new ATOM 0 HD2 PHE A 41 1.076 -9.162 -1.728 1.00 0.00 H new ATOM 0 HE1 PHE A 41 0.326 -7.237 2.775 1.00 0.00 H new ATOM 0 HE2 PHE A 41 -1.117 -9.471 -0.601 1.00 0.00 H new ATOM 0 HZ PHE A 41 -1.492 -8.501 1.655 1.00 0.00 H new ATOM 637 N TYR A 42 5.745 -9.140 -1.938 1.00 0.00 N ATOM 638 CA TYR A 42 6.420 -9.972 -2.964 1.00 0.00 C ATOM 639 C TYR A 42 7.488 -10.866 -2.325 1.00 0.00 C ATOM 640 O TYR A 42 7.699 -11.987 -2.744 1.00 0.00 O ATOM 641 CB TYR A 42 7.047 -8.969 -3.930 1.00 0.00 C ATOM 642 CG TYR A 42 5.987 -8.461 -4.878 1.00 0.00 C ATOM 643 CD1 TYR A 42 4.769 -7.981 -4.375 1.00 0.00 C ATOM 644 CD2 TYR A 42 6.215 -8.473 -6.259 1.00 0.00 C ATOM 645 CE1 TYR A 42 3.784 -7.514 -5.253 1.00 0.00 C ATOM 646 CE2 TYR A 42 5.230 -8.007 -7.137 1.00 0.00 C ATOM 647 CZ TYR A 42 4.013 -7.527 -6.634 1.00 0.00 C ATOM 648 OH TYR A 42 3.043 -7.066 -7.501 1.00 0.00 O ATOM 0 H TYR A 42 5.985 -8.149 -1.956 1.00 0.00 H new ATOM 0 HA TYR A 42 5.727 -10.645 -3.469 1.00 0.00 H new ATOM 0 HB2 TYR A 42 7.485 -8.138 -3.377 1.00 0.00 H new ATOM 0 HB3 TYR A 42 7.855 -9.441 -4.489 1.00 0.00 H new ATOM 0 HD1 TYR A 42 4.591 -7.972 -3.310 1.00 0.00 H new ATOM 0 HD2 TYR A 42 7.153 -8.842 -6.648 1.00 0.00 H new ATOM 0 HE1 TYR A 42 2.847 -7.143 -4.865 1.00 0.00 H new ATOM 0 HE2 TYR A 42 5.408 -8.017 -8.202 1.00 0.00 H new ATOM 0 HH TYR A 42 3.365 -7.144 -8.423 1.00 0.00 H new ATOM 658 N GLU A 43 8.165 -10.388 -1.314 1.00 0.00 N ATOM 659 CA GLU A 43 9.209 -11.224 -0.666 1.00 0.00 C ATOM 660 C GLU A 43 8.604 -12.034 0.466 1.00 0.00 C ATOM 661 O GLU A 43 9.285 -12.583 1.310 1.00 0.00 O ATOM 662 CB GLU A 43 10.227 -10.237 -0.122 1.00 0.00 C ATOM 663 CG GLU A 43 10.824 -9.426 -1.274 1.00 0.00 C ATOM 664 CD GLU A 43 11.863 -10.271 -2.011 1.00 0.00 C ATOM 665 OE1 GLU A 43 11.464 -11.181 -2.720 1.00 0.00 O ATOM 666 OE2 GLU A 43 13.041 -9.996 -1.855 1.00 0.00 O ATOM 0 H GLU A 43 8.039 -9.459 -0.913 1.00 0.00 H new ATOM 0 HA GLU A 43 9.658 -11.932 -1.363 1.00 0.00 H new ATOM 0 HB2 GLU A 43 9.753 -9.570 0.598 1.00 0.00 H new ATOM 0 HB3 GLU A 43 11.017 -10.769 0.409 1.00 0.00 H new ATOM 0 HG2 GLU A 43 10.036 -9.118 -1.962 1.00 0.00 H new ATOM 0 HG3 GLU A 43 11.286 -8.516 -0.891 1.00 0.00 H new ATOM 673 N ASP A 44 7.325 -12.101 0.470 1.00 0.00 N ATOM 674 CA ASP A 44 6.602 -12.868 1.526 1.00 0.00 C ATOM 675 C ASP A 44 6.638 -14.365 1.210 1.00 0.00 C ATOM 676 O ASP A 44 6.138 -15.179 1.961 1.00 0.00 O ATOM 677 CB ASP A 44 5.167 -12.344 1.482 1.00 0.00 C ATOM 678 CG ASP A 44 4.452 -12.703 2.786 1.00 0.00 C ATOM 679 OD1 ASP A 44 4.991 -13.502 3.534 1.00 0.00 O ATOM 680 OD2 ASP A 44 3.377 -12.173 3.014 1.00 0.00 O ATOM 0 H ASP A 44 6.723 -11.653 -0.221 1.00 0.00 H new ATOM 0 HA ASP A 44 7.052 -12.741 2.511 1.00 0.00 H new ATOM 0 HB2 ASP A 44 5.168 -11.263 1.341 1.00 0.00 H new ATOM 0 HB3 ASP A 44 4.637 -12.776 0.633 1.00 0.00 H new ATOM 685 N GLY A 45 7.227 -14.734 0.106 1.00 0.00 N ATOM 686 CA GLY A 45 7.294 -16.179 -0.256 1.00 0.00 C ATOM 687 C GLY A 45 6.983 -16.348 -1.744 1.00 0.00 C ATOM 688 O GLY A 45 5.903 -16.756 -2.120 1.00 0.00 O ATOM 0 H GLY A 45 7.665 -14.098 -0.561 1.00 0.00 H new ATOM 0 HA2 GLY A 45 8.285 -16.575 -0.034 1.00 0.00 H new ATOM 0 HA3 GLY A 45 6.582 -16.748 0.342 1.00 0.00 H new ATOM 692 N GLY A 46 7.923 -16.039 -2.595 1.00 0.00 N ATOM 693 CA GLY A 46 7.684 -16.181 -4.054 1.00 0.00 C ATOM 694 C GLY A 46 8.934 -15.751 -4.823 1.00 0.00 C ATOM 695 O GLY A 46 8.986 -14.603 -5.236 1.00 0.00 O ATOM 696 OXT GLY A 46 9.818 -16.574 -4.986 1.00 0.00 O ATOM 0 H GLY A 46 8.848 -15.694 -2.339 1.00 0.00 H new ATOM 0 HA2 GLY A 46 7.435 -17.215 -4.293 1.00 0.00 H new ATOM 0 HA3 GLY A 46 6.832 -15.571 -4.354 1.00 0.00 H new TER 700 GLY A 46