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 -161:sc= -0.0523 (180deg=-0.605) USER MOD Single : A 1 MET N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 GLN : amide:sc= -4.63! C(o=-4.6!,f=-12!) USER MOD Single : A 16 THR OG1 : rot -100:sc= -2.85! USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 35 GLN : amide:sc= 1.03 K(o=1,f=-0.41) USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -4.309 16.982 -0.315 1.00 0.00 N ATOM 2 CA MET A 1 -3.149 16.044 -0.300 1.00 0.00 C ATOM 3 C MET A 1 -3.536 14.735 0.392 1.00 0.00 C ATOM 4 O MET A 1 -3.268 13.658 -0.101 1.00 0.00 O ATOM 5 CB MET A 1 -2.062 16.771 0.492 1.00 0.00 C ATOM 6 CG MET A 1 -0.806 16.909 -0.370 1.00 0.00 C ATOM 7 SD MET A 1 -0.370 15.296 -1.066 1.00 0.00 S ATOM 8 CE MET A 1 0.151 14.514 0.480 1.00 0.00 C ATOM 0 H1 MET A 1 -4.034 17.867 -0.787 1.00 0.00 H new ATOM 0 H2 MET A 1 -5.101 16.547 -0.830 1.00 0.00 H new ATOM 0 H3 MET A 1 -4.602 17.187 0.662 1.00 0.00 H new ATOM 0 HA MET A 1 -2.815 15.784 -1.304 1.00 0.00 H new ATOM 0 HB2 MET A 1 -2.417 17.756 0.796 1.00 0.00 H new ATOM 0 HB3 MET A 1 -1.831 16.219 1.403 1.00 0.00 H new ATOM 0 HG2 MET A 1 -0.979 17.628 -1.171 1.00 0.00 H new ATOM 0 HG3 MET A 1 0.019 17.293 0.230 1.00 0.00 H new ATOM 0 HE1 MET A 1 0.769 13.644 0.258 1.00 0.00 H new ATOM 0 HE2 MET A 1 0.726 15.226 1.072 1.00 0.00 H new ATOM 0 HE3 MET A 1 -0.728 14.200 1.043 1.00 0.00 H new ATOM 20 N ALA A 2 -4.164 14.819 1.534 1.00 0.00 N ATOM 21 CA ALA A 2 -4.566 13.580 2.258 1.00 0.00 C ATOM 22 C ALA A 2 -5.138 12.554 1.275 1.00 0.00 C ATOM 23 O ALA A 2 -5.000 11.360 1.459 1.00 0.00 O ATOM 24 CB ALA A 2 -5.641 14.031 3.247 1.00 0.00 C ATOM 0 H ALA A 2 -4.416 15.693 1.996 1.00 0.00 H new ATOM 0 HA ALA A 2 -3.724 13.103 2.760 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -5.990 13.173 3.821 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -5.223 14.775 3.925 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -6.478 14.467 2.701 1.00 0.00 H new ATOM 30 N GLU A 3 -5.778 13.008 0.232 1.00 0.00 N ATOM 31 CA GLU A 3 -6.357 12.059 -0.760 1.00 0.00 C ATOM 32 C GLU A 3 -5.297 11.046 -1.205 1.00 0.00 C ATOM 33 O GLU A 3 -5.601 9.914 -1.522 1.00 0.00 O ATOM 34 CB GLU A 3 -6.791 12.933 -1.936 1.00 0.00 C ATOM 35 CG GLU A 3 -8.306 12.830 -2.119 1.00 0.00 C ATOM 36 CD GLU A 3 -8.659 11.456 -2.694 1.00 0.00 C ATOM 37 OE1 GLU A 3 -8.160 10.472 -2.175 1.00 0.00 O ATOM 38 OE2 GLU A 3 -9.421 11.413 -3.646 1.00 0.00 O ATOM 0 H GLU A 3 -5.925 13.996 0.024 1.00 0.00 H new ATOM 0 HA GLU A 3 -7.189 11.487 -0.348 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -6.506 13.970 -1.757 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -6.282 12.615 -2.846 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -8.809 12.976 -1.163 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -8.657 13.617 -2.787 1.00 0.00 H new ATOM 45 N GLU A 4 -4.055 11.448 -1.233 1.00 0.00 N ATOM 46 CA GLU A 4 -2.977 10.510 -1.658 1.00 0.00 C ATOM 47 C GLU A 4 -3.009 9.238 -0.806 1.00 0.00 C ATOM 48 O GLU A 4 -2.778 8.150 -1.292 1.00 0.00 O ATOM 49 CB GLU A 4 -1.675 11.277 -1.428 1.00 0.00 C ATOM 50 CG GLU A 4 -1.308 12.053 -2.695 1.00 0.00 C ATOM 51 CD GLU A 4 0.121 11.700 -3.113 1.00 0.00 C ATOM 52 OE1 GLU A 4 1.039 12.284 -2.564 1.00 0.00 O ATOM 53 OE2 GLU A 4 0.270 10.852 -3.977 1.00 0.00 O ATOM 0 H GLU A 4 -3.741 12.385 -0.980 1.00 0.00 H new ATOM 0 HA GLU A 4 -3.090 10.196 -2.696 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -1.788 11.963 -0.589 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -0.874 10.585 -1.168 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -2.004 11.810 -3.498 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -1.391 13.125 -2.515 1.00 0.00 H new ATOM 60 N ARG A 5 -3.294 9.368 0.460 1.00 0.00 N ATOM 61 CA ARG A 5 -3.340 8.166 1.341 1.00 0.00 C ATOM 62 C ARG A 5 -4.313 7.132 0.775 1.00 0.00 C ATOM 63 O ARG A 5 -4.047 5.947 0.776 1.00 0.00 O ATOM 64 CB ARG A 5 -3.834 8.682 2.693 1.00 0.00 C ATOM 65 CG ARG A 5 -2.851 9.721 3.234 1.00 0.00 C ATOM 66 CD ARG A 5 -3.557 10.609 4.261 1.00 0.00 C ATOM 67 NE ARG A 5 -4.337 9.668 5.113 1.00 0.00 N ATOM 68 CZ ARG A 5 -3.899 9.342 6.298 1.00 0.00 C ATOM 69 NH1 ARG A 5 -2.616 9.333 6.538 1.00 0.00 N ATOM 70 NH2 ARG A 5 -4.741 9.025 7.242 1.00 0.00 N ATOM 0 H ARG A 5 -3.497 10.254 0.923 1.00 0.00 H new ATOM 0 HA ARG A 5 -2.369 7.678 1.422 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -4.824 9.125 2.585 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -3.929 7.855 3.397 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -1.997 9.224 3.694 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -2.463 10.330 2.417 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -2.838 11.175 4.854 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -4.209 11.334 3.774 1.00 0.00 H new ATOM 0 HE ARG A 5 -5.215 9.278 4.769 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -1.957 9.581 5.800 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -2.272 9.078 7.464 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -5.744 9.032 7.054 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -4.397 8.770 8.168 1.00 0.00 H new ATOM 84 N GLN A 6 -5.436 7.574 0.293 1.00 0.00 N ATOM 85 CA GLN A 6 -6.431 6.623 -0.274 1.00 0.00 C ATOM 86 C GLN A 6 -5.901 6.027 -1.579 1.00 0.00 C ATOM 87 O GLN A 6 -5.793 4.826 -1.728 1.00 0.00 O ATOM 88 CB GLN A 6 -7.688 7.454 -0.545 1.00 0.00 C ATOM 89 CG GLN A 6 -7.889 8.480 0.572 1.00 0.00 C ATOM 90 CD GLN A 6 -7.615 7.826 1.928 1.00 0.00 C ATOM 91 OE1 GLN A 6 -6.533 7.947 2.466 1.00 0.00 O ATOM 92 NE2 GLN A 6 -8.556 7.131 2.506 1.00 0.00 N ATOM 0 H GLN A 6 -5.711 8.556 0.266 1.00 0.00 H new ATOM 0 HA GLN A 6 -6.634 5.795 0.405 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -7.598 7.962 -1.505 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -8.558 6.801 -0.611 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -7.220 9.328 0.425 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -8.907 8.868 0.544 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -9.465 7.029 2.055 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -8.383 6.690 3.409 1.00 0.00 H new ATOM 101 N ASP A 7 -5.575 6.861 -2.527 1.00 0.00 N ATOM 102 CA ASP A 7 -5.057 6.351 -3.825 1.00 0.00 C ATOM 103 C ASP A 7 -3.694 5.685 -3.633 1.00 0.00 C ATOM 104 O ASP A 7 -3.494 4.543 -3.995 1.00 0.00 O ATOM 105 CB ASP A 7 -4.929 7.588 -4.715 1.00 0.00 C ATOM 106 CG ASP A 7 -4.399 7.177 -6.090 1.00 0.00 C ATOM 107 OD1 ASP A 7 -3.925 6.059 -6.209 1.00 0.00 O ATOM 108 OD2 ASP A 7 -4.477 7.985 -6.999 1.00 0.00 O ATOM 0 H ASP A 7 -5.646 7.876 -2.458 1.00 0.00 H new ATOM 0 HA ASP A 7 -5.715 5.600 -4.262 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -5.898 8.076 -4.818 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -4.255 8.311 -4.255 1.00 0.00 H new ATOM 113 N ALA A 8 -2.753 6.390 -3.066 1.00 0.00 N ATOM 114 CA ALA A 8 -1.403 5.792 -2.855 1.00 0.00 C ATOM 115 C ALA A 8 -1.539 4.374 -2.297 1.00 0.00 C ATOM 116 O ALA A 8 -1.051 3.421 -2.871 1.00 0.00 O ATOM 117 CB ALA A 8 -0.714 6.707 -1.841 1.00 0.00 C ATOM 0 H ALA A 8 -2.860 7.351 -2.741 1.00 0.00 H new ATOM 0 HA ALA A 8 -0.834 5.716 -3.782 1.00 0.00 H new ATOM 0 HB1 ALA A 8 0.288 6.331 -1.634 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -0.646 7.716 -2.248 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -1.292 6.727 -0.917 1.00 0.00 H new ATOM 123 N LEU A 9 -2.212 4.224 -1.190 1.00 0.00 N ATOM 124 CA LEU A 9 -2.390 2.864 -0.613 1.00 0.00 C ATOM 125 C LEU A 9 -3.084 1.983 -1.645 1.00 0.00 C ATOM 126 O LEU A 9 -2.622 0.907 -1.961 1.00 0.00 O ATOM 127 CB LEU A 9 -3.263 3.085 0.632 1.00 0.00 C ATOM 128 CG LEU A 9 -4.143 1.862 0.920 1.00 0.00 C ATOM 129 CD1 LEU A 9 -5.375 1.883 0.017 1.00 0.00 C ATOM 130 CD2 LEU A 9 -3.353 0.578 0.672 1.00 0.00 C ATOM 0 H LEU A 9 -2.645 4.982 -0.662 1.00 0.00 H new ATOM 0 HA LEU A 9 -1.456 2.368 -0.350 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -2.627 3.289 1.493 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -3.893 3.963 0.486 1.00 0.00 H new ATOM 0 HG LEU A 9 -4.458 1.895 1.963 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -5.995 1.012 0.227 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -5.949 2.790 0.205 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -5.062 1.862 -1.027 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -3.986 -0.285 0.879 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -3.026 0.547 -0.367 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -2.482 0.554 1.327 1.00 0.00 H new ATOM 142 N ARG A 10 -4.178 2.426 -2.197 1.00 0.00 N ATOM 143 CA ARG A 10 -4.848 1.588 -3.215 1.00 0.00 C ATOM 144 C ARG A 10 -3.833 1.210 -4.281 1.00 0.00 C ATOM 145 O ARG A 10 -3.788 0.083 -4.733 1.00 0.00 O ATOM 146 CB ARG A 10 -5.967 2.451 -3.770 1.00 0.00 C ATOM 147 CG ARG A 10 -7.160 2.332 -2.830 1.00 0.00 C ATOM 148 CD ARG A 10 -7.685 0.892 -2.856 1.00 0.00 C ATOM 149 NE ARG A 10 -8.371 0.757 -4.170 1.00 0.00 N ATOM 150 CZ ARG A 10 -9.546 0.195 -4.239 1.00 0.00 C ATOM 151 NH1 ARG A 10 -10.618 0.890 -3.974 1.00 0.00 N ATOM 152 NH2 ARG A 10 -9.649 -1.063 -4.570 1.00 0.00 N ATOM 0 H ARG A 10 -4.628 3.318 -1.989 1.00 0.00 H new ATOM 0 HA ARG A 10 -5.251 0.657 -2.817 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -5.645 3.489 -3.848 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -6.238 2.125 -4.774 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -6.867 2.606 -1.816 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -7.946 3.023 -3.133 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -6.871 0.173 -2.760 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -8.373 0.707 -2.031 1.00 0.00 H new ATOM 0 HE ARG A 10 -7.922 1.104 -5.017 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -10.537 1.873 -3.713 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -11.537 0.451 -4.028 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -8.811 -1.607 -4.775 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -10.568 -1.503 -4.624 1.00 0.00 H new ATOM 166 N GLU A 11 -2.972 2.120 -4.649 1.00 0.00 N ATOM 167 CA GLU A 11 -1.929 1.758 -5.634 1.00 0.00 C ATOM 168 C GLU A 11 -1.287 0.485 -5.115 1.00 0.00 C ATOM 169 O GLU A 11 -0.965 -0.430 -5.847 1.00 0.00 O ATOM 170 CB GLU A 11 -0.930 2.909 -5.595 1.00 0.00 C ATOM 171 CG GLU A 11 -0.047 2.866 -6.843 1.00 0.00 C ATOM 172 CD GLU A 11 -0.338 4.087 -7.719 1.00 0.00 C ATOM 173 OE1 GLU A 11 -1.349 4.075 -8.401 1.00 0.00 O ATOM 174 OE2 GLU A 11 0.455 5.014 -7.691 1.00 0.00 O ATOM 0 H GLU A 11 -2.949 3.083 -4.313 1.00 0.00 H new ATOM 0 HA GLU A 11 -2.296 1.600 -6.648 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -1.459 3.861 -5.544 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -0.314 2.838 -4.699 1.00 0.00 H new ATOM 0 HG2 GLU A 11 1.005 2.853 -6.557 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -0.236 1.950 -7.403 1.00 0.00 H new ATOM 181 N PHE A 12 -1.137 0.428 -3.822 1.00 0.00 N ATOM 182 CA PHE A 12 -0.560 -0.767 -3.183 1.00 0.00 C ATOM 183 C PHE A 12 -1.555 -1.909 -3.283 1.00 0.00 C ATOM 184 O PHE A 12 -1.272 -2.959 -3.822 1.00 0.00 O ATOM 185 CB PHE A 12 -0.336 -0.370 -1.737 1.00 0.00 C ATOM 186 CG PHE A 12 0.537 -1.399 -1.065 1.00 0.00 C ATOM 187 CD1 PHE A 12 1.375 -2.209 -1.836 1.00 0.00 C ATOM 188 CD2 PHE A 12 0.499 -1.550 0.324 1.00 0.00 C ATOM 189 CE1 PHE A 12 2.176 -3.171 -1.223 1.00 0.00 C ATOM 190 CE2 PHE A 12 1.299 -2.518 0.939 1.00 0.00 C ATOM 191 CZ PHE A 12 2.138 -3.329 0.162 1.00 0.00 C ATOM 0 H PHE A 12 -1.397 1.175 -3.178 1.00 0.00 H new ATOM 0 HA PHE A 12 0.367 -1.098 -3.651 1.00 0.00 H new ATOM 0 HB2 PHE A 12 0.135 0.612 -1.687 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -1.291 -0.292 -1.218 1.00 0.00 H new ATOM 0 HD1 PHE A 12 1.402 -2.089 -2.909 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -0.146 -0.921 0.920 1.00 0.00 H new ATOM 0 HE1 PHE A 12 2.826 -3.794 -1.820 1.00 0.00 H new ATOM 0 HE2 PHE A 12 1.271 -2.641 2.012 1.00 0.00 H new ATOM 0 HZ PHE A 12 2.756 -4.077 0.637 1.00 0.00 H new ATOM 201 N VAL A 13 -2.738 -1.702 -2.793 1.00 0.00 N ATOM 202 CA VAL A 13 -3.755 -2.771 -2.896 1.00 0.00 C ATOM 203 C VAL A 13 -3.861 -3.184 -4.353 1.00 0.00 C ATOM 204 O VAL A 13 -4.250 -4.288 -4.680 1.00 0.00 O ATOM 205 CB VAL A 13 -5.044 -2.144 -2.392 1.00 0.00 C ATOM 206 CG1 VAL A 13 -6.234 -3.006 -2.809 1.00 0.00 C ATOM 207 CG2 VAL A 13 -4.961 -2.079 -0.875 1.00 0.00 C ATOM 0 H VAL A 13 -3.042 -0.846 -2.329 1.00 0.00 H new ATOM 0 HA VAL A 13 -3.516 -3.664 -2.318 1.00 0.00 H new ATOM 0 HB VAL A 13 -5.176 -1.147 -2.811 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -7.156 -2.553 -2.446 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -6.268 -3.077 -3.896 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -6.128 -4.004 -2.383 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -5.873 -1.633 -0.479 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -4.846 -3.086 -0.473 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -4.104 -1.472 -0.583 1.00 0.00 H new ATOM 217 N ALA A 14 -3.476 -2.304 -5.228 1.00 0.00 N ATOM 218 CA ALA A 14 -3.506 -2.629 -6.664 1.00 0.00 C ATOM 219 C ALA A 14 -2.292 -3.493 -6.987 1.00 0.00 C ATOM 220 O ALA A 14 -2.300 -4.277 -7.915 1.00 0.00 O ATOM 221 CB ALA A 14 -3.418 -1.284 -7.382 1.00 0.00 C ATOM 0 H ALA A 14 -3.140 -1.368 -5.002 1.00 0.00 H new ATOM 0 HA ALA A 14 -4.400 -3.176 -6.964 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -3.435 -1.445 -8.460 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -4.266 -0.662 -7.095 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -2.490 -0.783 -7.104 1.00 0.00 H new ATOM 227 N VAL A 15 -1.236 -3.349 -6.222 1.00 0.00 N ATOM 228 CA VAL A 15 -0.023 -4.158 -6.489 1.00 0.00 C ATOM 229 C VAL A 15 0.126 -5.285 -5.477 1.00 0.00 C ATOM 230 O VAL A 15 0.444 -6.407 -5.817 1.00 0.00 O ATOM 231 CB VAL A 15 1.136 -3.194 -6.344 1.00 0.00 C ATOM 232 CG1 VAL A 15 1.234 -2.718 -4.904 1.00 0.00 C ATOM 233 CG2 VAL A 15 2.421 -3.915 -6.713 1.00 0.00 C ATOM 0 H VAL A 15 -1.169 -2.708 -5.431 1.00 0.00 H new ATOM 0 HA VAL A 15 -0.070 -4.621 -7.475 1.00 0.00 H new ATOM 0 HB VAL A 15 0.980 -2.336 -6.998 1.00 0.00 H new ATOM 0 HG11 VAL A 15 2.070 -2.025 -4.806 1.00 0.00 H new ATOM 0 HG12 VAL A 15 0.309 -2.214 -4.624 1.00 0.00 H new ATOM 0 HG13 VAL A 15 1.394 -3.574 -4.248 1.00 0.00 H new ATOM 0 HG21 VAL A 15 3.264 -3.231 -6.613 1.00 0.00 H new ATOM 0 HG22 VAL A 15 2.564 -4.767 -6.048 1.00 0.00 H new ATOM 0 HG23 VAL A 15 2.359 -4.265 -7.743 1.00 0.00 H new ATOM 243 N THR A 16 -0.104 -4.993 -4.236 1.00 0.00 N ATOM 244 CA THR A 16 0.017 -6.041 -3.197 1.00 0.00 C ATOM 245 C THR A 16 -1.227 -6.910 -3.279 1.00 0.00 C ATOM 246 O THR A 16 -1.259 -8.032 -2.815 1.00 0.00 O ATOM 247 CB THR A 16 0.128 -5.269 -1.874 1.00 0.00 C ATOM 248 OG1 THR A 16 1.380 -5.558 -1.272 1.00 0.00 O ATOM 249 CG2 THR A 16 -0.987 -5.661 -0.917 1.00 0.00 C ATOM 0 H THR A 16 -0.372 -4.070 -3.894 1.00 0.00 H new ATOM 0 HA THR A 16 0.876 -6.703 -3.307 1.00 0.00 H new ATOM 0 HB THR A 16 0.043 -4.203 -2.086 1.00 0.00 H new ATOM 0 HG1 THR A 16 1.258 -6.230 -0.569 1.00 0.00 H new ATOM 0 HG21 THR A 16 -0.884 -5.099 0.011 1.00 0.00 H new ATOM 0 HG22 THR A 16 -1.952 -5.437 -1.371 1.00 0.00 H new ATOM 0 HG23 THR A 16 -0.925 -6.728 -0.704 1.00 0.00 H new ATOM 257 N GLY A 17 -2.253 -6.389 -3.891 1.00 0.00 N ATOM 258 CA GLY A 17 -3.502 -7.161 -4.036 1.00 0.00 C ATOM 259 C GLY A 17 -4.103 -7.363 -2.662 1.00 0.00 C ATOM 260 O GLY A 17 -4.910 -8.246 -2.449 1.00 0.00 O ATOM 0 H GLY A 17 -2.273 -5.454 -4.298 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -4.202 -6.631 -4.682 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -3.300 -8.123 -4.507 1.00 0.00 H new ATOM 264 N ALA A 18 -3.726 -6.548 -1.717 1.00 0.00 N ATOM 265 CA ALA A 18 -4.309 -6.721 -0.363 1.00 0.00 C ATOM 266 C ALA A 18 -5.534 -5.837 -0.221 1.00 0.00 C ATOM 267 O ALA A 18 -5.989 -5.237 -1.168 1.00 0.00 O ATOM 268 CB ALA A 18 -3.240 -6.293 0.638 1.00 0.00 C ATOM 0 H ALA A 18 -3.055 -5.787 -1.821 1.00 0.00 H new ATOM 0 HA ALA A 18 -4.611 -7.754 -0.192 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -3.625 -6.404 1.652 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -2.356 -6.919 0.516 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -2.974 -5.251 0.463 1.00 0.00 H new ATOM 274 N GLU A 19 -6.061 -5.731 0.956 1.00 0.00 N ATOM 275 CA GLU A 19 -7.233 -4.863 1.143 1.00 0.00 C ATOM 276 C GLU A 19 -6.751 -3.459 1.472 1.00 0.00 C ATOM 277 O GLU A 19 -5.573 -3.168 1.452 1.00 0.00 O ATOM 278 CB GLU A 19 -8.016 -5.448 2.317 1.00 0.00 C ATOM 279 CG GLU A 19 -7.069 -5.714 3.469 1.00 0.00 C ATOM 280 CD GLU A 19 -6.649 -7.187 3.458 1.00 0.00 C ATOM 281 OE1 GLU A 19 -6.598 -7.760 2.383 1.00 0.00 O ATOM 282 OE2 GLU A 19 -6.385 -7.715 4.526 1.00 0.00 O ATOM 0 H GLU A 19 -5.729 -6.209 1.794 1.00 0.00 H new ATOM 0 HA GLU A 19 -7.858 -4.811 0.252 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -8.799 -4.756 2.627 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -8.509 -6.372 2.016 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -6.190 -5.074 3.386 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -7.553 -5.470 4.415 1.00 0.00 H new ATOM 289 N GLU A 20 -7.655 -2.595 1.775 1.00 0.00 N ATOM 290 CA GLU A 20 -7.272 -1.201 2.110 1.00 0.00 C ATOM 291 C GLU A 20 -6.559 -1.148 3.458 1.00 0.00 C ATOM 292 O GLU A 20 -5.507 -0.563 3.598 1.00 0.00 O ATOM 293 CB GLU A 20 -8.580 -0.405 2.189 1.00 0.00 C ATOM 294 CG GLU A 20 -9.751 -1.333 2.514 1.00 0.00 C ATOM 295 CD GLU A 20 -10.831 -0.551 3.265 1.00 0.00 C ATOM 296 OE1 GLU A 20 -10.479 0.187 4.171 1.00 0.00 O ATOM 297 OE2 GLU A 20 -11.992 -0.704 2.920 1.00 0.00 O ATOM 0 H GLU A 20 -8.656 -2.789 1.808 1.00 0.00 H new ATOM 0 HA GLU A 20 -6.592 -0.794 1.361 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -8.497 0.368 2.953 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -8.762 0.102 1.242 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -10.163 -1.751 1.596 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -9.407 -2.171 3.120 1.00 0.00 H new ATOM 304 N ASP A 21 -7.154 -1.728 4.456 1.00 0.00 N ATOM 305 CA ASP A 21 -6.561 -1.690 5.820 1.00 0.00 C ATOM 306 C ASP A 21 -5.278 -2.510 5.935 1.00 0.00 C ATOM 307 O ASP A 21 -4.337 -2.090 6.580 1.00 0.00 O ATOM 308 CB ASP A 21 -7.643 -2.258 6.738 1.00 0.00 C ATOM 309 CG ASP A 21 -8.982 -1.588 6.424 1.00 0.00 C ATOM 310 OD1 ASP A 21 -8.968 -0.422 6.063 1.00 0.00 O ATOM 311 OD2 ASP A 21 -9.998 -2.251 6.550 1.00 0.00 O ATOM 0 H ASP A 21 -8.037 -2.234 4.386 1.00 0.00 H new ATOM 0 HA ASP A 21 -6.271 -0.673 6.082 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -7.723 -3.336 6.600 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -7.375 -2.089 7.781 1.00 0.00 H new ATOM 316 N ARG A 22 -5.204 -3.665 5.342 1.00 0.00 N ATOM 317 CA ARG A 22 -3.965 -4.446 5.470 1.00 0.00 C ATOM 318 C ARG A 22 -2.806 -3.640 4.927 1.00 0.00 C ATOM 319 O ARG A 22 -1.820 -3.405 5.602 1.00 0.00 O ATOM 320 CB ARG A 22 -4.221 -5.677 4.629 1.00 0.00 C ATOM 321 CG ARG A 22 -3.702 -6.884 5.374 1.00 0.00 C ATOM 322 CD ARG A 22 -2.176 -6.944 5.267 1.00 0.00 C ATOM 323 NE ARG A 22 -1.847 -8.396 5.286 1.00 0.00 N ATOM 324 CZ ARG A 22 -0.689 -8.796 5.735 1.00 0.00 C ATOM 325 NH1 ARG A 22 0.392 -8.124 5.445 1.00 0.00 N ATOM 326 NH2 ARG A 22 -0.611 -9.869 6.474 1.00 0.00 N ATOM 0 H ARG A 22 -5.942 -4.092 4.782 1.00 0.00 H new ATOM 0 HA ARG A 22 -3.713 -4.703 6.499 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -5.287 -5.785 4.430 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -3.724 -5.586 3.663 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -4.000 -6.832 6.421 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -4.140 -7.793 4.962 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -1.826 -6.472 4.349 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -1.701 -6.420 6.097 1.00 0.00 H new ATOM 0 HE ARG A 22 -2.526 -9.078 4.948 1.00 0.00 H new ATOM 0 HH11 ARG A 22 0.332 -7.286 4.867 1.00 0.00 H new ATOM 0 HH12 ARG A 22 1.297 -8.437 5.796 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -1.455 -10.395 6.700 1.00 0.00 H new ATOM 0 HH22 ARG A 22 0.294 -10.182 6.825 1.00 0.00 H new ATOM 340 N ALA A 23 -2.923 -3.186 3.724 1.00 0.00 N ATOM 341 CA ALA A 23 -1.834 -2.369 3.168 1.00 0.00 C ATOM 342 C ALA A 23 -1.684 -1.122 4.030 1.00 0.00 C ATOM 343 O ALA A 23 -0.630 -0.845 4.550 1.00 0.00 O ATOM 344 CB ALA A 23 -2.265 -2.014 1.754 1.00 0.00 C ATOM 0 H ALA A 23 -3.719 -3.344 3.107 1.00 0.00 H new ATOM 0 HA ALA A 23 -0.874 -2.884 3.154 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -1.495 -1.404 1.281 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -2.408 -2.928 1.177 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -3.201 -1.456 1.788 1.00 0.00 H new ATOM 350 N ARG A 24 -2.739 -0.378 4.214 1.00 0.00 N ATOM 351 CA ARG A 24 -2.628 0.840 5.057 1.00 0.00 C ATOM 352 C ARG A 24 -1.873 0.513 6.336 1.00 0.00 C ATOM 353 O ARG A 24 -1.186 1.348 6.890 1.00 0.00 O ATOM 354 CB ARG A 24 -4.064 1.259 5.373 1.00 0.00 C ATOM 355 CG ARG A 24 -4.195 2.778 5.247 1.00 0.00 C ATOM 356 CD ARG A 24 -5.561 3.218 5.776 1.00 0.00 C ATOM 357 NE ARG A 24 -5.262 4.280 6.776 1.00 0.00 N ATOM 358 CZ ARG A 24 -5.976 4.372 7.865 1.00 0.00 C ATOM 359 NH1 ARG A 24 -7.172 3.851 7.907 1.00 0.00 N ATOM 360 NH2 ARG A 24 -5.495 4.986 8.910 1.00 0.00 N ATOM 0 H ARG A 24 -3.663 -0.559 3.821 1.00 0.00 H new ATOM 0 HA ARG A 24 -2.085 1.639 4.553 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -4.756 0.766 4.690 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -4.332 0.943 6.381 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -3.400 3.270 5.808 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -4.083 3.078 4.205 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -6.192 3.598 4.973 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -6.095 2.385 6.233 1.00 0.00 H new ATOM 0 HE ARG A 24 -4.499 4.936 6.610 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -7.549 3.372 7.089 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -7.730 3.923 8.758 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -4.561 5.394 8.876 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -6.053 5.058 9.761 1.00 0.00 H new ATOM 374 N PHE A 25 -1.971 -0.701 6.803 1.00 0.00 N ATOM 375 CA PHE A 25 -1.236 -1.061 8.037 1.00 0.00 C ATOM 376 C PHE A 25 0.253 -0.965 7.759 1.00 0.00 C ATOM 377 O PHE A 25 0.958 -0.138 8.311 1.00 0.00 O ATOM 378 CB PHE A 25 -1.642 -2.503 8.344 1.00 0.00 C ATOM 379 CG PHE A 25 -2.406 -2.546 9.645 1.00 0.00 C ATOM 380 CD1 PHE A 25 -1.925 -1.854 10.764 1.00 0.00 C ATOM 381 CD2 PHE A 25 -3.597 -3.277 9.733 1.00 0.00 C ATOM 382 CE1 PHE A 25 -2.634 -1.895 11.970 1.00 0.00 C ATOM 383 CE2 PHE A 25 -4.306 -3.317 10.940 1.00 0.00 C ATOM 384 CZ PHE A 25 -3.824 -2.626 12.059 1.00 0.00 C ATOM 0 H PHE A 25 -2.524 -1.449 6.385 1.00 0.00 H new ATOM 0 HA PHE A 25 -1.462 -0.405 8.878 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -2.257 -2.899 7.536 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -0.756 -3.135 8.409 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -1.007 -1.289 10.696 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -3.969 -3.810 8.870 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -2.262 -1.362 12.833 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -5.225 -3.881 11.008 1.00 0.00 H new ATOM 0 HZ PHE A 25 -4.370 -2.657 12.990 1.00 0.00 H new ATOM 394 N PHE A 26 0.736 -1.793 6.885 1.00 0.00 N ATOM 395 CA PHE A 26 2.173 -1.748 6.563 1.00 0.00 C ATOM 396 C PHE A 26 2.422 -0.839 5.354 1.00 0.00 C ATOM 397 O PHE A 26 3.540 -0.436 5.091 1.00 0.00 O ATOM 398 CB PHE A 26 2.593 -3.206 6.344 1.00 0.00 C ATOM 399 CG PHE A 26 2.208 -3.729 4.982 1.00 0.00 C ATOM 400 CD1 PHE A 26 0.892 -4.133 4.721 1.00 0.00 C ATOM 401 CD2 PHE A 26 3.189 -3.858 3.995 1.00 0.00 C ATOM 402 CE1 PHE A 26 0.557 -4.658 3.464 1.00 0.00 C ATOM 403 CE2 PHE A 26 2.860 -4.387 2.746 1.00 0.00 C ATOM 404 CZ PHE A 26 1.545 -4.788 2.475 1.00 0.00 C ATOM 0 H PHE A 26 0.195 -2.497 6.382 1.00 0.00 H new ATOM 0 HA PHE A 26 2.776 -1.313 7.360 1.00 0.00 H new ATOM 0 HB2 PHE A 26 3.673 -3.291 6.468 1.00 0.00 H new ATOM 0 HB3 PHE A 26 2.134 -3.830 7.111 1.00 0.00 H new ATOM 0 HD1 PHE A 26 0.136 -4.040 5.487 1.00 0.00 H new ATOM 0 HD2 PHE A 26 4.203 -3.548 4.199 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -0.459 -4.962 3.257 1.00 0.00 H new ATOM 0 HE2 PHE A 26 3.621 -4.488 1.986 1.00 0.00 H new ATOM 0 HZ PHE A 26 1.292 -5.196 1.508 1.00 0.00 H new ATOM 414 N LEU A 27 1.382 -0.450 4.662 1.00 0.00 N ATOM 415 CA LEU A 27 1.559 0.496 3.524 1.00 0.00 C ATOM 416 C LEU A 27 2.070 1.801 4.114 1.00 0.00 C ATOM 417 O LEU A 27 3.107 2.305 3.743 1.00 0.00 O ATOM 418 CB LEU A 27 0.151 0.681 2.926 1.00 0.00 C ATOM 419 CG LEU A 27 0.156 1.513 1.651 1.00 0.00 C ATOM 420 CD1 LEU A 27 -0.199 2.947 1.999 1.00 0.00 C ATOM 421 CD2 LEU A 27 1.516 1.453 0.955 1.00 0.00 C ATOM 0 H LEU A 27 0.422 -0.746 4.836 1.00 0.00 H new ATOM 0 HA LEU A 27 2.256 0.152 2.760 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -0.280 -0.297 2.714 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -0.492 1.160 3.664 1.00 0.00 H new ATOM 0 HG LEU A 27 -0.582 1.107 0.959 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -0.198 3.552 1.092 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -1.189 2.977 2.454 1.00 0.00 H new ATOM 0 HD13 LEU A 27 0.535 3.344 2.701 1.00 0.00 H new ATOM 0 HD21 LEU A 27 1.488 2.057 0.048 1.00 0.00 H new ATOM 0 HD22 LEU A 27 2.285 1.839 1.624 1.00 0.00 H new ATOM 0 HD23 LEU A 27 1.747 0.420 0.696 1.00 0.00 H new ATOM 433 N GLU A 28 1.343 2.330 5.061 1.00 0.00 N ATOM 434 CA GLU A 28 1.761 3.596 5.715 1.00 0.00 C ATOM 435 C GLU A 28 2.956 3.371 6.629 1.00 0.00 C ATOM 436 O GLU A 28 3.913 4.119 6.617 1.00 0.00 O ATOM 437 CB GLU A 28 0.555 4.039 6.528 1.00 0.00 C ATOM 438 CG GLU A 28 0.385 3.151 7.750 1.00 0.00 C ATOM 439 CD GLU A 28 1.264 3.670 8.891 1.00 0.00 C ATOM 440 OE1 GLU A 28 1.695 4.809 8.809 1.00 0.00 O ATOM 441 OE2 GLU A 28 1.489 2.922 9.827 1.00 0.00 O ATOM 0 H GLU A 28 0.471 1.933 5.410 1.00 0.00 H new ATOM 0 HA GLU A 28 2.066 4.343 4.982 1.00 0.00 H new ATOM 0 HB2 GLU A 28 0.679 5.076 6.839 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -0.343 3.996 5.912 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -0.660 3.138 8.060 1.00 0.00 H new ATOM 0 HG3 GLU A 28 0.658 2.124 7.506 1.00 0.00 H new ATOM 448 N SER A 29 2.907 2.348 7.420 1.00 0.00 N ATOM 449 CA SER A 29 4.041 2.068 8.338 1.00 0.00 C ATOM 450 C SER A 29 5.353 2.248 7.585 1.00 0.00 C ATOM 451 O SER A 29 6.341 2.710 8.121 1.00 0.00 O ATOM 452 CB SER A 29 3.856 0.623 8.750 1.00 0.00 C ATOM 453 OG SER A 29 4.482 0.402 10.007 1.00 0.00 O ATOM 0 H SER A 29 2.130 1.689 7.474 1.00 0.00 H new ATOM 0 HA SER A 29 4.066 2.733 9.201 1.00 0.00 H new ATOM 0 HB2 SER A 29 2.794 0.386 8.814 1.00 0.00 H new ATOM 0 HB3 SER A 29 4.285 -0.038 7.997 1.00 0.00 H new ATOM 0 HG SER A 29 4.360 -0.533 10.273 1.00 0.00 H new ATOM 459 N ALA A 30 5.358 1.878 6.340 1.00 0.00 N ATOM 460 CA ALA A 30 6.589 2.010 5.521 1.00 0.00 C ATOM 461 C ALA A 30 6.556 3.295 4.685 1.00 0.00 C ATOM 462 O ALA A 30 7.411 3.527 3.853 1.00 0.00 O ATOM 463 CB ALA A 30 6.575 0.790 4.609 1.00 0.00 C ATOM 0 H ALA A 30 4.554 1.486 5.850 1.00 0.00 H new ATOM 0 HA ALA A 30 7.486 2.064 6.138 1.00 0.00 H new ATOM 0 HB1 ALA A 30 7.454 0.807 3.965 1.00 0.00 H new ATOM 0 HB2 ALA A 30 6.585 -0.117 5.214 1.00 0.00 H new ATOM 0 HB3 ALA A 30 5.675 0.806 3.994 1.00 0.00 H new ATOM 469 N GLY A 31 5.570 4.122 4.887 1.00 0.00 N ATOM 470 CA GLY A 31 5.468 5.377 4.100 1.00 0.00 C ATOM 471 C GLY A 31 4.612 5.106 2.864 1.00 0.00 C ATOM 472 O GLY A 31 4.904 5.554 1.773 1.00 0.00 O ATOM 0 H GLY A 31 4.825 3.979 5.569 1.00 0.00 H new ATOM 0 HA2 GLY A 31 5.022 6.167 4.704 1.00 0.00 H new ATOM 0 HA3 GLY A 31 6.460 5.721 3.806 1.00 0.00 H new ATOM 476 N TRP A 32 3.566 4.347 3.041 1.00 0.00 N ATOM 477 CA TRP A 32 2.675 3.984 1.927 1.00 0.00 C ATOM 478 C TRP A 32 3.482 3.797 0.654 1.00 0.00 C ATOM 479 O TRP A 32 3.015 4.031 -0.442 1.00 0.00 O ATOM 480 CB TRP A 32 1.659 5.104 1.789 1.00 0.00 C ATOM 481 CG TRP A 32 1.270 5.650 3.130 1.00 0.00 C ATOM 482 CD1 TRP A 32 2.096 6.279 4.001 1.00 0.00 C ATOM 483 CD2 TRP A 32 -0.048 5.643 3.755 1.00 0.00 C ATOM 484 NE1 TRP A 32 1.371 6.632 5.127 1.00 0.00 N ATOM 485 CE2 TRP A 32 0.046 6.269 5.018 1.00 0.00 C ATOM 486 CE3 TRP A 32 -1.305 5.150 3.352 1.00 0.00 C ATOM 487 CZ2 TRP A 32 -1.063 6.405 5.852 1.00 0.00 C ATOM 488 CZ3 TRP A 32 -2.424 5.287 4.190 1.00 0.00 C ATOM 489 CH2 TRP A 32 -2.303 5.913 5.437 1.00 0.00 C ATOM 0 H TRP A 32 3.292 3.957 3.943 1.00 0.00 H new ATOM 0 HA TRP A 32 2.163 3.041 2.116 1.00 0.00 H new ATOM 0 HB2 TRP A 32 2.075 5.903 1.175 1.00 0.00 H new ATOM 0 HB3 TRP A 32 0.773 4.734 1.273 1.00 0.00 H new ATOM 0 HD1 TRP A 32 3.147 6.473 3.843 1.00 0.00 H new ATOM 0 HE1 TRP A 32 1.770 7.104 5.939 1.00 0.00 H new ATOM 0 HE3 TRP A 32 -1.409 4.664 2.393 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 -0.964 6.888 6.813 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 -3.383 4.907 3.871 1.00 0.00 H new ATOM 0 HH2 TRP A 32 -3.167 6.015 6.077 1.00 0.00 H new ATOM 500 N ASP A 33 4.695 3.359 0.805 1.00 0.00 N ATOM 501 CA ASP A 33 5.555 3.127 -0.385 1.00 0.00 C ATOM 502 C ASP A 33 5.463 1.659 -0.803 1.00 0.00 C ATOM 503 O ASP A 33 5.256 0.782 0.012 1.00 0.00 O ATOM 504 CB ASP A 33 6.968 3.465 0.076 1.00 0.00 C ATOM 505 CG ASP A 33 7.732 4.137 -1.067 1.00 0.00 C ATOM 506 OD1 ASP A 33 7.088 4.748 -1.905 1.00 0.00 O ATOM 507 OD2 ASP A 33 8.947 4.030 -1.085 1.00 0.00 O ATOM 0 H ASP A 33 5.131 3.150 1.703 1.00 0.00 H new ATOM 0 HA ASP A 33 5.257 3.729 -1.243 1.00 0.00 H new ATOM 0 HB2 ASP A 33 6.931 4.127 0.941 1.00 0.00 H new ATOM 0 HB3 ASP A 33 7.486 2.559 0.390 1.00 0.00 H new ATOM 512 N LEU A 34 5.601 1.386 -2.067 1.00 0.00 N ATOM 513 CA LEU A 34 5.507 -0.023 -2.541 1.00 0.00 C ATOM 514 C LEU A 34 6.853 -0.741 -2.394 1.00 0.00 C ATOM 515 O LEU A 34 6.946 -1.771 -1.757 1.00 0.00 O ATOM 516 CB LEU A 34 5.114 0.094 -4.013 1.00 0.00 C ATOM 517 CG LEU A 34 3.615 0.382 -4.111 1.00 0.00 C ATOM 518 CD1 LEU A 34 3.362 1.878 -3.910 1.00 0.00 C ATOM 519 CD2 LEU A 34 3.102 -0.042 -5.487 1.00 0.00 C ATOM 0 H LEU A 34 5.775 2.078 -2.796 1.00 0.00 H new ATOM 0 HA LEU A 34 4.788 -0.605 -1.964 1.00 0.00 H new ATOM 0 HB2 LEU A 34 5.682 0.892 -4.491 1.00 0.00 H new ATOM 0 HB3 LEU A 34 5.355 -0.829 -4.541 1.00 0.00 H new ATOM 0 HG LEU A 34 3.090 -0.179 -3.338 1.00 0.00 H new ATOM 0 HD11 LEU A 34 2.293 2.079 -3.981 1.00 0.00 H new ATOM 0 HD12 LEU A 34 3.724 2.179 -2.927 1.00 0.00 H new ATOM 0 HD13 LEU A 34 3.889 2.443 -4.679 1.00 0.00 H new ATOM 0 HD21 LEU A 34 2.034 0.163 -5.556 1.00 0.00 H new ATOM 0 HD22 LEU A 34 3.630 0.517 -6.260 1.00 0.00 H new ATOM 0 HD23 LEU A 34 3.276 -1.109 -5.627 1.00 0.00 H new ATOM 531 N GLN A 35 7.892 -0.214 -2.982 1.00 0.00 N ATOM 532 CA GLN A 35 9.224 -0.881 -2.880 1.00 0.00 C ATOM 533 C GLN A 35 9.390 -1.542 -1.507 1.00 0.00 C ATOM 534 O GLN A 35 9.817 -2.676 -1.401 1.00 0.00 O ATOM 535 CB GLN A 35 10.246 0.245 -3.075 1.00 0.00 C ATOM 536 CG GLN A 35 10.535 0.932 -1.737 1.00 0.00 C ATOM 537 CD GLN A 35 11.624 1.989 -1.931 1.00 0.00 C ATOM 538 OE1 GLN A 35 12.748 1.667 -2.261 1.00 0.00 O ATOM 539 NE2 GLN A 35 11.336 3.247 -1.738 1.00 0.00 N ATOM 0 H GLN A 35 7.878 0.648 -3.528 1.00 0.00 H new ATOM 0 HA GLN A 35 9.348 -1.673 -3.619 1.00 0.00 H new ATOM 0 HB2 GLN A 35 11.169 -0.159 -3.492 1.00 0.00 H new ATOM 0 HB3 GLN A 35 9.865 0.973 -3.791 1.00 0.00 H new ATOM 0 HG2 GLN A 35 9.627 1.396 -1.351 1.00 0.00 H new ATOM 0 HG3 GLN A 35 10.855 0.196 -1.000 1.00 0.00 H new ATOM 0 HE21 GLN A 35 10.392 3.517 -1.461 1.00 0.00 H new ATOM 0 HE22 GLN A 35 12.055 3.960 -1.864 1.00 0.00 H new ATOM 548 N ILE A 36 9.052 -0.847 -0.458 1.00 0.00 N ATOM 549 CA ILE A 36 9.191 -1.440 0.905 1.00 0.00 C ATOM 550 C ILE A 36 8.018 -2.373 1.210 1.00 0.00 C ATOM 551 O ILE A 36 8.186 -3.563 1.392 1.00 0.00 O ATOM 552 CB ILE A 36 9.191 -0.252 1.868 1.00 0.00 C ATOM 553 CG1 ILE A 36 9.112 -0.770 3.306 1.00 0.00 C ATOM 554 CG2 ILE A 36 7.998 0.666 1.593 1.00 0.00 C ATOM 555 CD1 ILE A 36 9.831 0.205 4.241 1.00 0.00 C ATOM 0 H ILE A 36 8.686 0.105 -0.483 1.00 0.00 H new ATOM 0 HA ILE A 36 10.099 -2.036 0.994 1.00 0.00 H new ATOM 0 HB ILE A 36 10.109 0.317 1.724 1.00 0.00 H new ATOM 0 HG12 ILE A 36 8.070 -0.878 3.608 1.00 0.00 H new ATOM 0 HG13 ILE A 36 9.568 -1.758 3.373 1.00 0.00 H new ATOM 0 HG21 ILE A 36 8.016 1.505 2.289 1.00 0.00 H new ATOM 0 HG22 ILE A 36 8.055 1.041 0.571 1.00 0.00 H new ATOM 0 HG23 ILE A 36 7.071 0.107 1.723 1.00 0.00 H new ATOM 0 HD11 ILE A 36 9.774 -0.164 5.265 1.00 0.00 H new ATOM 0 HD12 ILE A 36 10.876 0.291 3.943 1.00 0.00 H new ATOM 0 HD13 ILE A 36 9.355 1.184 4.182 1.00 0.00 H new ATOM 567 N ALA A 37 6.835 -1.839 1.272 1.00 0.00 N ATOM 568 CA ALA A 37 5.645 -2.685 1.570 1.00 0.00 C ATOM 569 C ALA A 37 5.544 -3.816 0.549 1.00 0.00 C ATOM 570 O ALA A 37 5.397 -4.971 0.898 1.00 0.00 O ATOM 571 CB ALA A 37 4.446 -1.744 1.450 1.00 0.00 C ATOM 0 H ALA A 37 6.637 -0.849 1.129 1.00 0.00 H new ATOM 0 HA ALA A 37 5.699 -3.146 2.556 1.00 0.00 H new ATOM 0 HB1 ALA A 37 3.529 -2.295 1.656 1.00 0.00 H new ATOM 0 HB2 ALA A 37 4.549 -0.930 2.168 1.00 0.00 H new ATOM 0 HB3 ALA A 37 4.404 -1.335 0.441 1.00 0.00 H new ATOM 577 N LEU A 38 5.627 -3.494 -0.711 1.00 0.00 N ATOM 578 CA LEU A 38 5.542 -4.554 -1.752 1.00 0.00 C ATOM 579 C LEU A 38 6.655 -5.579 -1.541 1.00 0.00 C ATOM 580 O LEU A 38 6.423 -6.772 -1.542 1.00 0.00 O ATOM 581 CB LEU A 38 5.736 -3.824 -3.082 1.00 0.00 C ATOM 582 CG LEU A 38 4.549 -4.094 -4.004 1.00 0.00 C ATOM 583 CD1 LEU A 38 4.942 -3.746 -5.440 1.00 0.00 C ATOM 584 CD2 LEU A 38 4.157 -5.572 -3.928 1.00 0.00 C ATOM 0 H LEU A 38 5.750 -2.545 -1.064 1.00 0.00 H new ATOM 0 HA LEU A 38 4.595 -5.092 -1.719 1.00 0.00 H new ATOM 0 HB2 LEU A 38 5.835 -2.753 -2.907 1.00 0.00 H new ATOM 0 HB3 LEU A 38 6.659 -4.156 -3.557 1.00 0.00 H new ATOM 0 HG LEU A 38 3.702 -3.483 -3.693 1.00 0.00 H new ATOM 0 HD11 LEU A 38 4.099 -3.936 -6.104 1.00 0.00 H new ATOM 0 HD12 LEU A 38 5.218 -2.693 -5.497 1.00 0.00 H new ATOM 0 HD13 LEU A 38 5.790 -4.360 -5.744 1.00 0.00 H new ATOM 0 HD21 LEU A 38 3.310 -5.758 -4.588 1.00 0.00 H new ATOM 0 HD22 LEU A 38 5.001 -6.189 -4.238 1.00 0.00 H new ATOM 0 HD23 LEU A 38 3.881 -5.823 -2.904 1.00 0.00 H new ATOM 596 N ALA A 39 7.863 -5.123 -1.358 1.00 0.00 N ATOM 597 CA ALA A 39 8.988 -6.074 -1.144 1.00 0.00 C ATOM 598 C ALA A 39 8.561 -7.177 -0.174 1.00 0.00 C ATOM 599 O ALA A 39 8.565 -8.344 -0.506 1.00 0.00 O ATOM 600 CB ALA A 39 10.113 -5.232 -0.540 1.00 0.00 C ATOM 0 H ALA A 39 8.119 -4.136 -1.347 1.00 0.00 H new ATOM 0 HA ALA A 39 9.300 -6.562 -2.067 1.00 0.00 H new ATOM 0 HB1 ALA A 39 10.981 -5.865 -0.353 1.00 0.00 H new ATOM 0 HB2 ALA A 39 10.386 -4.438 -1.235 1.00 0.00 H new ATOM 0 HB3 ALA A 39 9.775 -4.793 0.399 1.00 0.00 H new ATOM 606 N SER A 40 8.190 -6.814 1.024 1.00 0.00 N ATOM 607 CA SER A 40 7.764 -7.843 2.014 1.00 0.00 C ATOM 608 C SER A 40 6.701 -8.759 1.411 1.00 0.00 C ATOM 609 O SER A 40 6.828 -9.967 1.429 1.00 0.00 O ATOM 610 CB SER A 40 7.192 -7.053 3.191 1.00 0.00 C ATOM 611 OG SER A 40 8.256 -6.440 3.906 1.00 0.00 O ATOM 0 H SER A 40 8.164 -5.851 1.359 1.00 0.00 H new ATOM 0 HA SER A 40 8.591 -8.484 2.319 1.00 0.00 H new ATOM 0 HB2 SER A 40 6.496 -6.295 2.831 1.00 0.00 H new ATOM 0 HB3 SER A 40 6.630 -7.715 3.850 1.00 0.00 H new ATOM 0 HG SER A 40 7.893 -5.931 4.661 1.00 0.00 H new ATOM 617 N PHE A 41 5.660 -8.199 0.870 1.00 0.00 N ATOM 618 CA PHE A 41 4.607 -9.016 0.265 1.00 0.00 C ATOM 619 C PHE A 41 5.217 -10.100 -0.623 1.00 0.00 C ATOM 620 O PHE A 41 5.095 -11.279 -0.357 1.00 0.00 O ATOM 621 CB PHE A 41 3.849 -7.995 -0.551 1.00 0.00 C ATOM 622 CG PHE A 41 2.445 -7.924 -0.041 1.00 0.00 C ATOM 623 CD1 PHE A 41 2.226 -7.450 1.247 1.00 0.00 C ATOM 624 CD2 PHE A 41 1.371 -8.330 -0.838 1.00 0.00 C ATOM 625 CE1 PHE A 41 0.936 -7.375 1.753 1.00 0.00 C ATOM 626 CE2 PHE A 41 0.068 -8.256 -0.332 1.00 0.00 C ATOM 627 CZ PHE A 41 -0.150 -7.776 0.966 1.00 0.00 C ATOM 0 H PHE A 41 5.502 -7.192 0.826 1.00 0.00 H new ATOM 0 HA PHE A 41 3.982 -9.548 0.982 1.00 0.00 H new ATOM 0 HB2 PHE A 41 4.329 -7.019 -0.476 1.00 0.00 H new ATOM 0 HB3 PHE A 41 3.855 -8.273 -1.605 1.00 0.00 H new ATOM 0 HD1 PHE A 41 3.062 -7.139 1.856 1.00 0.00 H new ATOM 0 HD2 PHE A 41 1.545 -8.699 -1.838 1.00 0.00 H new ATOM 0 HE1 PHE A 41 0.770 -7.007 2.755 1.00 0.00 H new ATOM 0 HE2 PHE A 41 -0.768 -8.568 -0.941 1.00 0.00 H new ATOM 0 HZ PHE A 41 -1.154 -7.715 1.359 1.00 0.00 H new ATOM 637 N TYR A 42 5.878 -9.708 -1.677 1.00 0.00 N ATOM 638 CA TYR A 42 6.498 -10.710 -2.579 1.00 0.00 C ATOM 639 C TYR A 42 7.661 -11.405 -1.865 1.00 0.00 C ATOM 640 O TYR A 42 7.906 -12.580 -2.054 1.00 0.00 O ATOM 641 CB TYR A 42 6.999 -9.904 -3.777 1.00 0.00 C ATOM 642 CG TYR A 42 5.839 -9.593 -4.695 1.00 0.00 C ATOM 643 CD1 TYR A 42 4.711 -8.930 -4.196 1.00 0.00 C ATOM 644 CD2 TYR A 42 5.892 -9.968 -6.042 1.00 0.00 C ATOM 645 CE1 TYR A 42 3.635 -8.643 -5.044 1.00 0.00 C ATOM 646 CE2 TYR A 42 4.815 -9.681 -6.890 1.00 0.00 C ATOM 647 CZ TYR A 42 3.687 -9.019 -6.392 1.00 0.00 C ATOM 648 OH TYR A 42 2.626 -8.736 -7.228 1.00 0.00 O ATOM 0 H TYR A 42 6.014 -8.735 -1.950 1.00 0.00 H new ATOM 0 HA TYR A 42 5.800 -11.491 -2.882 1.00 0.00 H new ATOM 0 HB2 TYR A 42 7.466 -8.980 -3.437 1.00 0.00 H new ATOM 0 HB3 TYR A 42 7.762 -10.467 -4.315 1.00 0.00 H new ATOM 0 HD1 TYR A 42 4.671 -8.640 -3.156 1.00 0.00 H new ATOM 0 HD2 TYR A 42 6.762 -10.478 -6.427 1.00 0.00 H new ATOM 0 HE1 TYR A 42 2.765 -8.132 -4.659 1.00 0.00 H new ATOM 0 HE2 TYR A 42 4.855 -9.971 -7.930 1.00 0.00 H new ATOM 0 HH TYR A 42 2.824 -9.063 -8.130 1.00 0.00 H new ATOM 658 N GLU A 43 8.377 -10.686 -1.042 1.00 0.00 N ATOM 659 CA GLU A 43 9.518 -11.298 -0.311 1.00 0.00 C ATOM 660 C GLU A 43 9.019 -12.313 0.702 1.00 0.00 C ATOM 661 O GLU A 43 7.832 -12.497 0.884 1.00 0.00 O ATOM 662 CB GLU A 43 10.216 -10.137 0.397 1.00 0.00 C ATOM 663 CG GLU A 43 10.926 -9.260 -0.637 1.00 0.00 C ATOM 664 CD GLU A 43 12.195 -9.964 -1.118 1.00 0.00 C ATOM 665 OE1 GLU A 43 12.335 -11.144 -0.846 1.00 0.00 O ATOM 666 OE2 GLU A 43 13.007 -9.310 -1.753 1.00 0.00 O ATOM 0 H GLU A 43 8.218 -9.698 -0.846 1.00 0.00 H new ATOM 0 HA GLU A 43 10.192 -11.828 -0.984 1.00 0.00 H new ATOM 0 HB2 GLU A 43 9.488 -9.546 0.952 1.00 0.00 H new ATOM 0 HB3 GLU A 43 10.936 -10.519 1.121 1.00 0.00 H new ATOM 0 HG2 GLU A 43 10.264 -9.065 -1.480 1.00 0.00 H new ATOM 0 HG3 GLU A 43 11.177 -8.294 -0.199 1.00 0.00 H new ATOM 673 N ASP A 44 9.920 -12.955 1.388 1.00 0.00 N ATOM 674 CA ASP A 44 9.493 -13.937 2.415 1.00 0.00 C ATOM 675 C ASP A 44 8.679 -13.196 3.471 1.00 0.00 C ATOM 676 O ASP A 44 8.251 -13.760 4.458 1.00 0.00 O ATOM 677 CB ASP A 44 10.789 -14.487 3.013 1.00 0.00 C ATOM 678 CG ASP A 44 10.458 -15.421 4.178 1.00 0.00 C ATOM 679 OD1 ASP A 44 9.759 -16.395 3.950 1.00 0.00 O ATOM 680 OD2 ASP A 44 10.909 -15.147 5.278 1.00 0.00 O ATOM 0 H ASP A 44 10.928 -12.842 1.282 1.00 0.00 H new ATOM 0 HA ASP A 44 8.878 -14.743 2.015 1.00 0.00 H new ATOM 0 HB2 ASP A 44 11.354 -15.025 2.251 1.00 0.00 H new ATOM 0 HB3 ASP A 44 11.419 -13.667 3.358 1.00 0.00 H new ATOM 685 N GLY A 45 8.465 -11.924 3.260 1.00 0.00 N ATOM 686 CA GLY A 45 7.683 -11.128 4.234 1.00 0.00 C ATOM 687 C GLY A 45 6.257 -10.967 3.723 1.00 0.00 C ATOM 688 O GLY A 45 5.612 -9.961 3.939 1.00 0.00 O ATOM 0 H GLY A 45 8.802 -11.405 2.449 1.00 0.00 H new ATOM 0 HA2 GLY A 45 7.680 -11.622 5.206 1.00 0.00 H new ATOM 0 HA3 GLY A 45 8.144 -10.150 4.375 1.00 0.00 H new ATOM 692 N GLY A 46 5.767 -11.961 3.048 1.00 0.00 N ATOM 693 CA GLY A 46 4.383 -11.894 2.511 1.00 0.00 C ATOM 694 C GLY A 46 4.061 -13.189 1.764 1.00 0.00 C ATOM 695 O GLY A 46 4.789 -13.514 0.840 1.00 0.00 O ATOM 696 OXT GLY A 46 3.091 -13.835 2.128 1.00 0.00 O ATOM 0 H GLY A 46 6.268 -12.825 2.842 1.00 0.00 H new ATOM 0 HA2 GLY A 46 3.673 -11.745 3.325 1.00 0.00 H new ATOM 0 HA3 GLY A 46 4.283 -11.041 1.840 1.00 0.00 H new TER 700 GLY A 46