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 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 166:sc= -0.165 (180deg=-0.616) USER MOD Single : A 6 GLN :FLIP amide:sc= -1.96! C(o=-3.1!,f=-2!) USER MOD Single : A 16 THR OG1 : rot -95:sc= 1.03 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 35 GLN : amide:sc= -0.101 X(o=-0.1,f=0) USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 42 TYR OH : rot 19:sc= -0.474 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -1.566 14.678 -0.495 1.00 0.00 N ATOM 2 CA MET A 1 -2.317 15.088 0.727 1.00 0.00 C ATOM 3 C MET A 1 -3.198 13.935 1.218 1.00 0.00 C ATOM 4 O MET A 1 -2.917 12.778 0.972 1.00 0.00 O ATOM 5 CB MET A 1 -3.181 16.270 0.284 1.00 0.00 C ATOM 6 CG MET A 1 -3.438 17.191 1.477 1.00 0.00 C ATOM 7 SD MET A 1 -5.173 17.701 1.483 1.00 0.00 S ATOM 8 CE MET A 1 -4.887 19.483 1.350 1.00 0.00 C ATOM 0 H1 MET A 1 -1.163 15.520 -0.953 1.00 0.00 H new ATOM 0 H2 MET A 1 -0.799 14.027 -0.229 1.00 0.00 H new ATOM 0 H3 MET A 1 -2.212 14.200 -1.155 1.00 0.00 H new ATOM 0 HA MET A 1 -1.653 15.354 1.549 1.00 0.00 H new ATOM 0 HB2 MET A 1 -2.681 16.821 -0.513 1.00 0.00 H new ATOM 0 HB3 MET A 1 -4.127 15.911 -0.122 1.00 0.00 H new ATOM 0 HG2 MET A 1 -3.196 16.676 2.407 1.00 0.00 H new ATOM 0 HG3 MET A 1 -2.791 18.066 1.420 1.00 0.00 H new ATOM 0 HE1 MET A 1 -5.844 20.005 1.336 1.00 0.00 H new ATOM 0 HE2 MET A 1 -4.301 19.822 2.204 1.00 0.00 H new ATOM 0 HE3 MET A 1 -4.344 19.697 0.429 1.00 0.00 H new ATOM 20 N ALA A 2 -4.260 14.241 1.910 1.00 0.00 N ATOM 21 CA ALA A 2 -5.158 13.163 2.416 1.00 0.00 C ATOM 22 C ALA A 2 -5.534 12.212 1.278 1.00 0.00 C ATOM 23 O ALA A 2 -5.689 11.023 1.476 1.00 0.00 O ATOM 24 CB ALA A 2 -6.396 13.891 2.939 1.00 0.00 C ATOM 0 H ALA A 2 -4.546 15.191 2.148 1.00 0.00 H new ATOM 0 HA ALA A 2 -4.684 12.560 3.190 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -7.108 13.164 3.330 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -6.105 14.578 3.734 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -6.859 14.451 2.127 1.00 0.00 H new ATOM 30 N GLU A 3 -5.682 12.725 0.087 1.00 0.00 N ATOM 31 CA GLU A 3 -6.049 11.849 -1.062 1.00 0.00 C ATOM 32 C GLU A 3 -4.898 10.893 -1.386 1.00 0.00 C ATOM 33 O GLU A 3 -5.110 9.753 -1.748 1.00 0.00 O ATOM 34 CB GLU A 3 -6.296 12.809 -2.226 1.00 0.00 C ATOM 35 CG GLU A 3 -6.404 12.014 -3.530 1.00 0.00 C ATOM 36 CD GLU A 3 -7.602 11.066 -3.452 1.00 0.00 C ATOM 37 OE1 GLU A 3 -8.542 11.387 -2.743 1.00 0.00 O ATOM 38 OE2 GLU A 3 -7.558 10.034 -4.102 1.00 0.00 O ATOM 0 H GLU A 3 -5.565 13.712 -0.140 1.00 0.00 H new ATOM 0 HA GLU A 3 -6.922 11.232 -0.851 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -7.212 13.375 -2.056 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -5.483 13.531 -2.294 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -6.519 12.694 -4.374 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -5.489 11.447 -3.700 1.00 0.00 H new ATOM 45 N GLU A 4 -3.681 11.347 -1.256 1.00 0.00 N ATOM 46 CA GLU A 4 -2.520 10.464 -1.556 1.00 0.00 C ATOM 47 C GLU A 4 -2.591 9.198 -0.698 1.00 0.00 C ATOM 48 O GLU A 4 -2.366 8.100 -1.171 1.00 0.00 O ATOM 49 CB GLU A 4 -1.286 11.291 -1.194 1.00 0.00 C ATOM 50 CG GLU A 4 -0.703 11.918 -2.462 1.00 0.00 C ATOM 51 CD GLU A 4 0.815 11.730 -2.472 1.00 0.00 C ATOM 52 OE1 GLU A 4 1.290 10.861 -1.760 1.00 0.00 O ATOM 53 OE2 GLU A 4 1.477 12.460 -3.192 1.00 0.00 O ATOM 0 H GLU A 4 -3.441 12.292 -0.955 1.00 0.00 H new ATOM 0 HA GLU A 4 -2.500 10.144 -2.598 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -1.554 12.070 -0.480 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -0.540 10.659 -0.712 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -1.143 11.455 -3.345 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -0.949 12.979 -2.502 1.00 0.00 H new ATOM 60 N ARG A 5 -2.904 9.342 0.560 1.00 0.00 N ATOM 61 CA ARG A 5 -2.994 8.150 1.450 1.00 0.00 C ATOM 62 C ARG A 5 -4.021 7.161 0.902 1.00 0.00 C ATOM 63 O ARG A 5 -3.824 5.964 0.927 1.00 0.00 O ATOM 64 CB ARG A 5 -3.446 8.700 2.803 1.00 0.00 C ATOM 65 CG ARG A 5 -2.281 8.651 3.790 1.00 0.00 C ATOM 66 CD ARG A 5 -2.332 9.879 4.703 1.00 0.00 C ATOM 67 NE ARG A 5 -3.702 9.866 5.286 1.00 0.00 N ATOM 68 CZ ARG A 5 -4.008 10.689 6.252 1.00 0.00 C ATOM 69 NH1 ARG A 5 -3.178 11.639 6.588 1.00 0.00 N ATOM 70 NH2 ARG A 5 -5.142 10.561 6.884 1.00 0.00 N ATOM 0 H ARG A 5 -3.102 10.235 1.011 1.00 0.00 H new ATOM 0 HA ARG A 5 -2.047 7.616 1.524 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -3.798 9.725 2.691 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -4.283 8.115 3.184 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -2.333 7.740 4.386 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -1.334 8.625 3.250 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -1.571 9.825 5.481 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -2.150 10.796 4.143 1.00 0.00 H new ATOM 0 HE ARG A 5 -4.401 9.214 4.931 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -2.290 11.738 6.096 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -3.417 12.282 7.343 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -5.790 9.818 6.623 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -5.381 11.204 7.639 1.00 0.00 H new ATOM 84 N GLN A 6 -5.116 7.658 0.404 1.00 0.00 N ATOM 85 CA GLN A 6 -6.162 6.755 -0.149 1.00 0.00 C ATOM 86 C GLN A 6 -5.670 6.118 -1.449 1.00 0.00 C ATOM 87 O GLN A 6 -5.655 4.912 -1.596 1.00 0.00 O ATOM 88 CB GLN A 6 -7.377 7.649 -0.421 1.00 0.00 C ATOM 89 CG GLN A 6 -7.505 8.711 0.675 1.00 0.00 C ATOM 90 CD GLN A 6 -7.208 8.083 2.039 1.00 0.00 C ATOM 91 OE1 GLN A 6 -7.650 6.883 2.301 1.00 0.00 O flip ATOM 92 NE2 GLN A 6 -6.570 8.692 2.874 1.00 0.00 N flip ATOM 0 H GLN A 6 -5.333 8.653 0.356 1.00 0.00 H new ATOM 0 HA GLN A 6 -6.405 5.945 0.538 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -7.274 8.130 -1.394 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -8.283 7.044 -0.459 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -6.813 9.531 0.483 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -8.510 9.134 0.670 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -6.225 9.630 2.668 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -6.379 8.266 3.781 1.00 0.00 H new ATOM 101 N ASP A 7 -5.272 6.922 -2.396 1.00 0.00 N ATOM 102 CA ASP A 7 -4.785 6.370 -3.688 1.00 0.00 C ATOM 103 C ASP A 7 -3.456 5.640 -3.488 1.00 0.00 C ATOM 104 O ASP A 7 -3.327 4.472 -3.792 1.00 0.00 O ATOM 105 CB ASP A 7 -4.601 7.586 -4.597 1.00 0.00 C ATOM 106 CG ASP A 7 -4.777 7.164 -6.057 1.00 0.00 C ATOM 107 OD1 ASP A 7 -5.831 6.642 -6.379 1.00 0.00 O ATOM 108 OD2 ASP A 7 -3.854 7.369 -6.828 1.00 0.00 O ATOM 0 H ASP A 7 -5.264 7.940 -2.329 1.00 0.00 H new ATOM 0 HA ASP A 7 -5.480 5.646 -4.114 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -5.327 8.358 -4.341 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -3.611 8.017 -4.449 1.00 0.00 H new ATOM 113 N ALA A 8 -2.465 6.320 -2.977 1.00 0.00 N ATOM 114 CA ALA A 8 -1.147 5.658 -2.760 1.00 0.00 C ATOM 115 C ALA A 8 -1.358 4.274 -2.146 1.00 0.00 C ATOM 116 O ALA A 8 -0.866 3.282 -2.645 1.00 0.00 O ATOM 117 CB ALA A 8 -0.396 6.571 -1.791 1.00 0.00 C ATOM 0 H ALA A 8 -2.511 7.301 -2.702 1.00 0.00 H new ATOM 0 HA ALA A 8 -0.593 5.516 -3.688 1.00 0.00 H new ATOM 0 HB1 ALA A 8 0.587 6.149 -1.582 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -0.280 7.559 -2.238 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -0.959 6.657 -0.862 1.00 0.00 H new ATOM 123 N LEU A 9 -2.102 4.197 -1.078 1.00 0.00 N ATOM 124 CA LEU A 9 -2.360 2.874 -0.449 1.00 0.00 C ATOM 125 C LEU A 9 -3.069 1.987 -1.464 1.00 0.00 C ATOM 126 O LEU A 9 -2.609 0.912 -1.789 1.00 0.00 O ATOM 127 CB LEU A 9 -3.268 3.194 0.748 1.00 0.00 C ATOM 128 CG LEU A 9 -4.073 1.962 1.174 1.00 0.00 C ATOM 129 CD1 LEU A 9 -5.266 1.770 0.237 1.00 0.00 C ATOM 130 CD2 LEU A 9 -3.185 0.721 1.129 1.00 0.00 C ATOM 0 H LEU A 9 -2.542 4.992 -0.615 1.00 0.00 H new ATOM 0 HA LEU A 9 -1.459 2.348 -0.133 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -2.663 3.544 1.584 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -3.948 4.004 0.486 1.00 0.00 H new ATOM 0 HG LEU A 9 -4.434 2.111 2.192 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -5.834 0.892 0.546 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -5.907 2.650 0.279 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -4.909 1.630 -0.783 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -3.763 -0.151 1.433 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -2.815 0.575 0.114 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -2.342 0.852 1.808 1.00 0.00 H new ATOM 142 N ARG A 10 -4.173 2.430 -1.995 1.00 0.00 N ATOM 143 CA ARG A 10 -4.863 1.597 -3.004 1.00 0.00 C ATOM 144 C ARG A 10 -3.864 1.231 -4.090 1.00 0.00 C ATOM 145 O ARG A 10 -3.815 0.104 -4.543 1.00 0.00 O ATOM 146 CB ARG A 10 -5.989 2.465 -3.535 1.00 0.00 C ATOM 147 CG ARG A 10 -7.166 2.347 -2.576 1.00 0.00 C ATOM 148 CD ARG A 10 -7.702 0.910 -2.609 1.00 0.00 C ATOM 149 NE ARG A 10 -8.380 0.785 -3.930 1.00 0.00 N ATOM 150 CZ ARG A 10 -9.300 -0.123 -4.109 1.00 0.00 C ATOM 151 NH1 ARG A 10 -9.529 -1.014 -3.183 1.00 0.00 N ATOM 152 NH2 ARG A 10 -9.993 -0.140 -5.216 1.00 0.00 N ATOM 0 H ARG A 10 -4.619 3.321 -1.775 1.00 0.00 H new ATOM 0 HA ARG A 10 -5.261 0.664 -2.605 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -5.665 3.503 -3.615 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -6.279 2.144 -4.535 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -6.854 2.608 -1.565 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -7.952 3.048 -2.858 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -6.895 0.185 -2.509 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -8.397 0.728 -1.789 1.00 0.00 H new ATOM 0 HE ARG A 10 -8.125 1.410 -4.695 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -8.989 -1.001 -2.318 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -10.248 -1.723 -3.324 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -9.815 0.556 -5.940 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -10.712 -0.849 -5.357 1.00 0.00 H new ATOM 166 N GLU A 11 -3.024 2.153 -4.474 1.00 0.00 N ATOM 167 CA GLU A 11 -1.996 1.807 -5.480 1.00 0.00 C ATOM 168 C GLU A 11 -1.321 0.544 -4.976 1.00 0.00 C ATOM 169 O GLU A 11 -0.960 -0.344 -5.723 1.00 0.00 O ATOM 170 CB GLU A 11 -1.019 2.977 -5.469 1.00 0.00 C ATOM 171 CG GLU A 11 -0.232 3.004 -6.780 1.00 0.00 C ATOM 172 CD GLU A 11 0.332 1.612 -7.066 1.00 0.00 C ATOM 173 OE1 GLU A 11 -0.377 0.817 -7.662 1.00 0.00 O ATOM 174 OE2 GLU A 11 1.464 1.363 -6.686 1.00 0.00 O ATOM 0 H GLU A 11 -3.008 3.116 -4.137 1.00 0.00 H new ATOM 0 HA GLU A 11 -2.382 1.640 -6.486 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -1.560 3.914 -5.339 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -0.335 2.884 -4.625 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -0.879 3.321 -7.598 1.00 0.00 H new ATOM 0 HG3 GLU A 11 0.578 3.730 -6.715 1.00 0.00 H new ATOM 181 N PHE A 12 -1.185 0.466 -3.680 1.00 0.00 N ATOM 182 CA PHE A 12 -0.576 -0.723 -3.056 1.00 0.00 C ATOM 183 C PHE A 12 -1.570 -1.871 -3.109 1.00 0.00 C ATOM 184 O PHE A 12 -1.280 -2.948 -3.588 1.00 0.00 O ATOM 185 CB PHE A 12 -0.295 -0.319 -1.624 1.00 0.00 C ATOM 186 CG PHE A 12 0.627 -1.331 -0.997 1.00 0.00 C ATOM 187 CD1 PHE A 12 1.591 -1.976 -1.780 1.00 0.00 C ATOM 188 CD2 PHE A 12 0.513 -1.633 0.362 1.00 0.00 C ATOM 189 CE1 PHE A 12 2.439 -2.924 -1.204 1.00 0.00 C ATOM 190 CE2 PHE A 12 1.359 -2.583 0.938 1.00 0.00 C ATOM 191 CZ PHE A 12 2.324 -3.229 0.153 1.00 0.00 C ATOM 0 H PHE A 12 -1.477 1.191 -3.025 1.00 0.00 H new ATOM 0 HA PHE A 12 0.334 -1.051 -3.559 1.00 0.00 H new ATOM 0 HB2 PHE A 12 0.159 0.672 -1.595 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -1.226 -0.259 -1.061 1.00 0.00 H new ATOM 0 HD1 PHE A 12 1.679 -1.740 -2.830 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -0.229 -1.132 0.967 1.00 0.00 H new ATOM 0 HE1 PHE A 12 3.184 -3.421 -1.808 1.00 0.00 H new ATOM 0 HE2 PHE A 12 1.270 -2.820 1.988 1.00 0.00 H new ATOM 0 HZ PHE A 12 2.979 -3.963 0.599 1.00 0.00 H new ATOM 201 N VAL A 13 -2.761 -1.640 -2.644 1.00 0.00 N ATOM 202 CA VAL A 13 -3.776 -2.717 -2.706 1.00 0.00 C ATOM 203 C VAL A 13 -3.937 -3.118 -4.164 1.00 0.00 C ATOM 204 O VAL A 13 -4.384 -4.199 -4.487 1.00 0.00 O ATOM 205 CB VAL A 13 -5.052 -2.106 -2.143 1.00 0.00 C ATOM 206 CG1 VAL A 13 -6.238 -3.027 -2.433 1.00 0.00 C ATOM 207 CG2 VAL A 13 -4.882 -1.946 -0.635 1.00 0.00 C ATOM 0 H VAL A 13 -3.072 -0.762 -2.228 1.00 0.00 H new ATOM 0 HA VAL A 13 -3.509 -3.610 -2.141 1.00 0.00 H new ATOM 0 HB VAL A 13 -5.240 -1.137 -2.605 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -7.149 -2.586 -2.028 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -6.344 -3.155 -3.510 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -6.067 -3.998 -1.967 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -5.786 -1.509 -0.211 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -4.704 -2.922 -0.183 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -4.034 -1.292 -0.432 1.00 0.00 H new ATOM 217 N ALA A 14 -3.536 -2.248 -5.043 1.00 0.00 N ATOM 218 CA ALA A 14 -3.610 -2.552 -6.482 1.00 0.00 C ATOM 219 C ALA A 14 -2.387 -3.376 -6.866 1.00 0.00 C ATOM 220 O ALA A 14 -2.407 -4.138 -7.812 1.00 0.00 O ATOM 221 CB ALA A 14 -3.581 -1.193 -7.175 1.00 0.00 C ATOM 0 H ALA A 14 -3.156 -1.329 -4.816 1.00 0.00 H new ATOM 0 HA ALA A 14 -4.499 -3.119 -6.758 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -3.633 -1.334 -8.255 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -4.433 -0.598 -6.845 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -2.657 -0.675 -6.921 1.00 0.00 H new ATOM 227 N VAL A 15 -1.310 -3.225 -6.133 1.00 0.00 N ATOM 228 CA VAL A 15 -0.087 -3.996 -6.458 1.00 0.00 C ATOM 229 C VAL A 15 0.071 -5.182 -5.520 1.00 0.00 C ATOM 230 O VAL A 15 0.386 -6.282 -5.931 1.00 0.00 O ATOM 231 CB VAL A 15 1.066 -3.032 -6.247 1.00 0.00 C ATOM 232 CG1 VAL A 15 1.179 -2.681 -4.771 1.00 0.00 C ATOM 233 CG2 VAL A 15 2.354 -3.708 -6.685 1.00 0.00 C ATOM 0 H VAL A 15 -1.233 -2.602 -5.329 1.00 0.00 H new ATOM 0 HA VAL A 15 -0.127 -4.387 -7.475 1.00 0.00 H new ATOM 0 HB VAL A 15 0.893 -2.125 -6.826 1.00 0.00 H new ATOM 0 HG11 VAL A 15 2.008 -1.989 -4.624 1.00 0.00 H new ATOM 0 HG12 VAL A 15 0.253 -2.214 -4.436 1.00 0.00 H new ATOM 0 HG13 VAL A 15 1.357 -3.588 -4.194 1.00 0.00 H new ATOM 0 HG21 VAL A 15 3.191 -3.025 -6.539 1.00 0.00 H new ATOM 0 HG22 VAL A 15 2.512 -4.609 -6.092 1.00 0.00 H new ATOM 0 HG23 VAL A 15 2.284 -3.975 -7.739 1.00 0.00 H new ATOM 243 N THR A 16 -0.150 -4.964 -4.264 1.00 0.00 N ATOM 244 CA THR A 16 -0.020 -6.068 -3.288 1.00 0.00 C ATOM 245 C THR A 16 -1.340 -6.831 -3.273 1.00 0.00 C ATOM 246 O THR A 16 -1.408 -7.988 -2.910 1.00 0.00 O ATOM 247 CB THR A 16 0.292 -5.368 -1.959 1.00 0.00 C ATOM 248 OG1 THR A 16 1.575 -5.774 -1.503 1.00 0.00 O ATOM 249 CG2 THR A 16 -0.744 -5.713 -0.907 1.00 0.00 C ATOM 0 H THR A 16 -0.417 -4.063 -3.868 1.00 0.00 H new ATOM 0 HA THR A 16 0.759 -6.797 -3.513 1.00 0.00 H new ATOM 0 HB THR A 16 0.274 -4.291 -2.124 1.00 0.00 H new ATOM 0 HG1 THR A 16 1.478 -6.524 -0.879 1.00 0.00 H new ATOM 0 HG21 THR A 16 -0.499 -5.204 0.025 1.00 0.00 H new ATOM 0 HG22 THR A 16 -1.729 -5.393 -1.248 1.00 0.00 H new ATOM 0 HG23 THR A 16 -0.750 -6.790 -0.741 1.00 0.00 H new ATOM 257 N GLY A 17 -2.391 -6.180 -3.691 1.00 0.00 N ATOM 258 CA GLY A 17 -3.711 -6.844 -3.732 1.00 0.00 C ATOM 259 C GLY A 17 -4.191 -7.042 -2.311 1.00 0.00 C ATOM 260 O GLY A 17 -5.049 -7.859 -2.039 1.00 0.00 O ATOM 0 H GLY A 17 -2.385 -5.210 -4.007 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -4.423 -6.238 -4.292 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -3.637 -7.803 -4.244 1.00 0.00 H new ATOM 264 N ALA A 18 -3.640 -6.304 -1.393 1.00 0.00 N ATOM 265 CA ALA A 18 -4.077 -6.473 0.015 1.00 0.00 C ATOM 266 C ALA A 18 -5.418 -5.786 0.248 1.00 0.00 C ATOM 267 O ALA A 18 -5.996 -5.198 -0.645 1.00 0.00 O ATOM 268 CB ALA A 18 -3.009 -5.814 0.871 1.00 0.00 C ATOM 0 H ALA A 18 -2.917 -5.602 -1.553 1.00 0.00 H new ATOM 0 HA ALA A 18 -4.202 -7.528 0.261 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -3.277 -5.907 1.923 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -2.050 -6.302 0.697 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -2.932 -4.759 0.608 1.00 0.00 H new ATOM 274 N GLU A 19 -5.913 -5.858 1.448 1.00 0.00 N ATOM 275 CA GLU A 19 -7.192 -5.231 1.773 1.00 0.00 C ATOM 276 C GLU A 19 -7.008 -3.735 2.007 1.00 0.00 C ATOM 277 O GLU A 19 -6.016 -3.299 2.556 1.00 0.00 O ATOM 278 CB GLU A 19 -7.597 -5.931 3.057 1.00 0.00 C ATOM 279 CG GLU A 19 -8.982 -6.512 2.872 1.00 0.00 C ATOM 280 CD GLU A 19 -10.036 -5.476 3.268 1.00 0.00 C ATOM 281 OE1 GLU A 19 -10.029 -5.062 4.416 1.00 0.00 O ATOM 282 OE2 GLU A 19 -10.833 -5.115 2.418 1.00 0.00 O ATOM 0 H GLU A 19 -5.464 -6.340 2.227 1.00 0.00 H new ATOM 0 HA GLU A 19 -7.935 -5.323 0.981 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -6.885 -6.720 3.299 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -7.589 -5.228 3.890 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -9.125 -6.811 1.834 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -9.094 -7.409 3.481 1.00 0.00 H new ATOM 289 N GLU A 20 -7.958 -2.950 1.596 1.00 0.00 N ATOM 290 CA GLU A 20 -7.848 -1.480 1.793 1.00 0.00 C ATOM 291 C GLU A 20 -7.187 -1.167 3.135 1.00 0.00 C ATOM 292 O GLU A 20 -6.238 -0.417 3.213 1.00 0.00 O ATOM 293 CB GLU A 20 -9.288 -0.958 1.788 1.00 0.00 C ATOM 294 CG GLU A 20 -10.252 -2.067 2.217 1.00 0.00 C ATOM 295 CD GLU A 20 -11.414 -1.458 3.006 1.00 0.00 C ATOM 296 OE1 GLU A 20 -12.341 -0.975 2.379 1.00 0.00 O ATOM 297 OE2 GLU A 20 -11.354 -1.485 4.224 1.00 0.00 O ATOM 0 H GLU A 20 -8.810 -3.263 1.130 1.00 0.00 H new ATOM 0 HA GLU A 20 -7.240 -1.017 1.016 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -9.377 -0.107 2.463 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -9.551 -0.603 0.792 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -10.630 -2.594 1.341 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -9.729 -2.802 2.829 1.00 0.00 H new ATOM 304 N ASP A 21 -7.705 -1.723 4.191 1.00 0.00 N ATOM 305 CA ASP A 21 -7.140 -1.447 5.542 1.00 0.00 C ATOM 306 C ASP A 21 -5.890 -2.286 5.827 1.00 0.00 C ATOM 307 O ASP A 21 -4.990 -1.847 6.514 1.00 0.00 O ATOM 308 CB ASP A 21 -8.260 -1.804 6.519 1.00 0.00 C ATOM 309 CG ASP A 21 -9.200 -0.608 6.677 1.00 0.00 C ATOM 310 OD1 ASP A 21 -8.740 0.428 7.126 1.00 0.00 O ATOM 311 OD2 ASP A 21 -10.366 -0.749 6.346 1.00 0.00 O ATOM 0 H ASP A 21 -8.501 -2.361 4.178 1.00 0.00 H new ATOM 0 HA ASP A 21 -6.822 -0.408 5.630 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -8.813 -2.669 6.154 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -7.839 -2.080 7.486 1.00 0.00 H new ATOM 316 N ARG A 22 -5.814 -3.476 5.310 1.00 0.00 N ATOM 317 CA ARG A 22 -4.623 -4.313 5.552 1.00 0.00 C ATOM 318 C ARG A 22 -3.409 -3.612 4.980 1.00 0.00 C ATOM 319 O ARG A 22 -2.472 -3.261 5.678 1.00 0.00 O ATOM 320 CB ARG A 22 -4.946 -5.579 4.781 1.00 0.00 C ATOM 321 CG ARG A 22 -3.749 -6.006 3.949 1.00 0.00 C ATOM 322 CD ARG A 22 -3.867 -7.492 3.600 1.00 0.00 C ATOM 323 NE ARG A 22 -2.504 -8.048 3.828 1.00 0.00 N ATOM 324 CZ ARG A 22 -2.355 -9.145 4.519 1.00 0.00 C ATOM 325 NH1 ARG A 22 -2.655 -10.298 3.988 1.00 0.00 N ATOM 326 NH2 ARG A 22 -1.906 -9.088 5.744 1.00 0.00 N ATOM 0 H ARG A 22 -6.533 -3.904 4.727 1.00 0.00 H new ATOM 0 HA ARG A 22 -4.405 -4.509 6.602 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -5.220 -6.375 5.473 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -5.806 -5.410 4.134 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -3.697 -5.411 3.037 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -2.827 -5.824 4.501 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -4.606 -7.988 4.229 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -4.183 -7.631 2.566 1.00 0.00 H new ATOM 0 HE ARG A 22 -1.688 -7.572 3.444 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -3.007 -10.343 3.032 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -2.538 -11.155 4.529 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -1.672 -8.187 6.160 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -1.789 -9.945 6.285 1.00 0.00 H new ATOM 340 N ALA A 23 -3.434 -3.390 3.711 1.00 0.00 N ATOM 341 CA ALA A 23 -2.303 -2.686 3.079 1.00 0.00 C ATOM 342 C ALA A 23 -2.089 -1.370 3.813 1.00 0.00 C ATOM 343 O ALA A 23 -1.005 -1.071 4.257 1.00 0.00 O ATOM 344 CB ALA A 23 -2.725 -2.456 1.634 1.00 0.00 C ATOM 0 H ALA A 23 -4.188 -3.665 3.081 1.00 0.00 H new ATOM 0 HA ALA A 23 -1.367 -3.243 3.118 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -1.930 -1.935 1.101 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -2.916 -3.416 1.153 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -3.632 -1.853 1.612 1.00 0.00 H new ATOM 350 N ARG A 24 -3.121 -0.591 3.973 1.00 0.00 N ATOM 351 CA ARG A 24 -2.959 0.698 4.700 1.00 0.00 C ATOM 352 C ARG A 24 -2.213 0.464 6.011 1.00 0.00 C ATOM 353 O ARG A 24 -1.504 1.326 6.494 1.00 0.00 O ATOM 354 CB ARG A 24 -4.378 1.192 4.974 1.00 0.00 C ATOM 355 CG ARG A 24 -4.452 2.700 4.718 1.00 0.00 C ATOM 356 CD ARG A 24 -5.917 3.132 4.636 1.00 0.00 C ATOM 357 NE ARG A 24 -6.132 3.989 5.836 1.00 0.00 N ATOM 358 CZ ARG A 24 -6.910 3.578 6.799 1.00 0.00 C ATOM 359 NH1 ARG A 24 -8.206 3.680 6.680 1.00 0.00 N ATOM 360 NH2 ARG A 24 -6.393 3.065 7.882 1.00 0.00 N ATOM 0 H ARG A 24 -4.063 -0.788 3.635 1.00 0.00 H new ATOM 0 HA ARG A 24 -2.385 1.425 4.125 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -5.087 0.668 4.333 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -4.658 0.973 6.004 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -3.947 3.241 5.518 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -3.936 2.948 3.790 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -6.116 3.683 3.717 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -6.584 2.270 4.642 1.00 0.00 H new ATOM 0 HE ARG A 24 -5.671 4.896 5.904 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -8.610 4.081 5.834 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -8.814 3.359 7.433 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -5.380 2.985 7.976 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -7.002 2.744 8.635 1.00 0.00 H new ATOM 374 N PHE A 25 -2.354 -0.698 6.586 1.00 0.00 N ATOM 375 CA PHE A 25 -1.641 -0.978 7.858 1.00 0.00 C ATOM 376 C PHE A 25 -0.144 -1.009 7.599 1.00 0.00 C ATOM 377 O PHE A 25 0.613 -0.212 8.126 1.00 0.00 O ATOM 378 CB PHE A 25 -2.141 -2.352 8.307 1.00 0.00 C ATOM 379 CG PHE A 25 -2.795 -2.233 9.663 1.00 0.00 C ATOM 380 CD1 PHE A 25 -2.084 -1.685 10.737 1.00 0.00 C ATOM 381 CD2 PHE A 25 -4.112 -2.671 9.845 1.00 0.00 C ATOM 382 CE1 PHE A 25 -2.690 -1.574 11.993 1.00 0.00 C ATOM 383 CE2 PHE A 25 -4.717 -2.561 11.102 1.00 0.00 C ATOM 384 CZ PHE A 25 -4.007 -2.012 12.176 1.00 0.00 C ATOM 0 H PHE A 25 -2.930 -1.461 6.230 1.00 0.00 H new ATOM 0 HA PHE A 25 -1.826 -0.220 8.619 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -2.853 -2.746 7.582 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -1.310 -3.056 8.353 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -1.068 -1.348 10.596 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -4.661 -3.093 9.016 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -2.142 -1.150 12.821 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -5.733 -2.900 11.244 1.00 0.00 H new ATOM 0 HZ PHE A 25 -4.475 -1.926 13.146 1.00 0.00 H new ATOM 394 N PHE A 26 0.293 -1.918 6.782 1.00 0.00 N ATOM 395 CA PHE A 26 1.738 -1.991 6.492 1.00 0.00 C ATOM 396 C PHE A 26 2.088 -1.106 5.288 1.00 0.00 C ATOM 397 O PHE A 26 3.240 -0.797 5.047 1.00 0.00 O ATOM 398 CB PHE A 26 2.048 -3.481 6.290 1.00 0.00 C ATOM 399 CG PHE A 26 1.722 -3.965 4.898 1.00 0.00 C ATOM 400 CD1 PHE A 26 0.403 -4.275 4.549 1.00 0.00 C ATOM 401 CD2 PHE A 26 2.752 -4.154 3.970 1.00 0.00 C ATOM 402 CE1 PHE A 26 0.112 -4.766 3.270 1.00 0.00 C ATOM 403 CE2 PHE A 26 2.467 -4.649 2.694 1.00 0.00 C ATOM 404 CZ PHE A 26 1.146 -4.955 2.338 1.00 0.00 C ATOM 0 H PHE A 26 -0.287 -2.609 6.306 1.00 0.00 H new ATOM 0 HA PHE A 26 2.356 -1.603 7.302 1.00 0.00 H new ATOM 0 HB2 PHE A 26 3.104 -3.658 6.493 1.00 0.00 H new ATOM 0 HB3 PHE A 26 1.482 -4.066 7.015 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -0.392 -4.135 5.267 1.00 0.00 H new ATOM 0 HD2 PHE A 26 3.770 -3.917 4.240 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -0.907 -4.999 3.000 1.00 0.00 H new ATOM 0 HE2 PHE A 26 3.265 -4.796 1.982 1.00 0.00 H new ATOM 0 HZ PHE A 26 0.924 -5.334 1.351 1.00 0.00 H new ATOM 414 N LEU A 27 1.096 -0.632 4.573 1.00 0.00 N ATOM 415 CA LEU A 27 1.375 0.298 3.440 1.00 0.00 C ATOM 416 C LEU A 27 1.983 1.557 4.042 1.00 0.00 C ATOM 417 O LEU A 27 3.028 2.021 3.638 1.00 0.00 O ATOM 418 CB LEU A 27 0.001 0.614 2.821 1.00 0.00 C ATOM 419 CG LEU A 27 0.111 1.408 1.522 1.00 0.00 C ATOM 420 CD1 LEU A 27 -0.228 2.861 1.812 1.00 0.00 C ATOM 421 CD2 LEU A 27 1.514 1.309 0.926 1.00 0.00 C ATOM 0 H LEU A 27 0.111 -0.849 4.726 1.00 0.00 H new ATOM 0 HA LEU A 27 2.053 -0.110 2.690 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -0.530 -0.318 2.629 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -0.595 1.178 3.538 1.00 0.00 H new ATOM 0 HG LEU A 27 -0.586 0.993 0.794 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -0.154 3.442 0.893 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -1.244 2.927 2.202 1.00 0.00 H new ATOM 0 HD13 LEU A 27 0.470 3.257 2.549 1.00 0.00 H new ATOM 0 HD21 LEU A 27 1.558 1.885 0.002 1.00 0.00 H new ATOM 0 HD22 LEU A 27 2.240 1.705 1.636 1.00 0.00 H new ATOM 0 HD23 LEU A 27 1.746 0.265 0.714 1.00 0.00 H new ATOM 433 N GLU A 28 1.323 2.089 5.035 1.00 0.00 N ATOM 434 CA GLU A 28 1.823 3.310 5.717 1.00 0.00 C ATOM 435 C GLU A 28 3.037 2.987 6.576 1.00 0.00 C ATOM 436 O GLU A 28 4.038 3.673 6.545 1.00 0.00 O ATOM 437 CB GLU A 28 0.664 3.772 6.591 1.00 0.00 C ATOM 438 CG GLU A 28 0.564 2.896 7.827 1.00 0.00 C ATOM 439 CD GLU A 28 -0.593 3.375 8.705 1.00 0.00 C ATOM 440 OE1 GLU A 28 -1.295 4.279 8.285 1.00 0.00 O ATOM 441 OE2 GLU A 28 -0.759 2.827 9.783 1.00 0.00 O ATOM 0 H GLU A 28 0.446 1.722 5.405 1.00 0.00 H new ATOM 0 HA GLU A 28 2.137 4.075 5.007 1.00 0.00 H new ATOM 0 HB2 GLU A 28 0.810 4.812 6.883 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -0.268 3.727 6.027 1.00 0.00 H new ATOM 0 HG2 GLU A 28 0.407 1.857 7.537 1.00 0.00 H new ATOM 0 HG3 GLU A 28 1.498 2.933 8.387 1.00 0.00 H new ATOM 448 N SER A 29 2.953 1.945 7.338 1.00 0.00 N ATOM 449 CA SER A 29 4.099 1.562 8.199 1.00 0.00 C ATOM 450 C SER A 29 5.388 1.680 7.394 1.00 0.00 C ATOM 451 O SER A 29 6.430 2.043 7.903 1.00 0.00 O ATOM 452 CB SER A 29 3.828 0.119 8.571 1.00 0.00 C ATOM 453 OG SER A 29 4.456 -0.179 9.811 1.00 0.00 O ATOM 0 H SER A 29 2.137 1.336 7.405 1.00 0.00 H new ATOM 0 HA SER A 29 4.207 2.193 9.081 1.00 0.00 H new ATOM 0 HB2 SER A 29 2.754 -0.053 8.645 1.00 0.00 H new ATOM 0 HB3 SER A 29 4.204 -0.545 7.792 1.00 0.00 H new ATOM 0 HG SER A 29 4.279 -1.112 10.052 1.00 0.00 H new ATOM 459 N ALA A 30 5.310 1.373 6.133 1.00 0.00 N ATOM 460 CA ALA A 30 6.507 1.455 5.262 1.00 0.00 C ATOM 461 C ALA A 30 6.529 2.781 4.488 1.00 0.00 C ATOM 462 O ALA A 30 7.362 2.996 3.631 1.00 0.00 O ATOM 463 CB ALA A 30 6.354 0.283 4.299 1.00 0.00 C ATOM 0 H ALA A 30 4.458 1.065 5.665 1.00 0.00 H new ATOM 0 HA ALA A 30 7.435 1.414 5.832 1.00 0.00 H new ATOM 0 HB1 ALA A 30 7.200 0.264 3.612 1.00 0.00 H new ATOM 0 HB2 ALA A 30 6.323 -0.649 4.863 1.00 0.00 H new ATOM 0 HB3 ALA A 30 5.429 0.396 3.733 1.00 0.00 H new ATOM 469 N GLY A 31 5.613 3.663 4.778 1.00 0.00 N ATOM 470 CA GLY A 31 5.565 4.965 4.060 1.00 0.00 C ATOM 471 C GLY A 31 4.681 4.814 2.823 1.00 0.00 C ATOM 472 O GLY A 31 4.972 5.333 1.764 1.00 0.00 O ATOM 0 H GLY A 31 4.891 3.535 5.487 1.00 0.00 H new ATOM 0 HA2 GLY A 31 5.169 5.742 4.714 1.00 0.00 H new ATOM 0 HA3 GLY A 31 6.570 5.273 3.770 1.00 0.00 H new ATOM 476 N TRP A 32 3.612 4.077 2.960 1.00 0.00 N ATOM 477 CA TRP A 32 2.694 3.824 1.837 1.00 0.00 C ATOM 478 C TRP A 32 3.474 3.720 0.538 1.00 0.00 C ATOM 479 O TRP A 32 2.986 4.037 -0.528 1.00 0.00 O ATOM 480 CB TRP A 32 1.708 4.977 1.798 1.00 0.00 C ATOM 481 CG TRP A 32 1.328 5.418 3.178 1.00 0.00 C ATOM 482 CD1 TRP A 32 2.171 5.908 4.117 1.00 0.00 C ATOM 483 CD2 TRP A 32 -0.003 5.436 3.773 1.00 0.00 C ATOM 484 NE1 TRP A 32 1.443 6.193 5.260 1.00 0.00 N ATOM 485 CE2 TRP A 32 0.099 5.931 5.092 1.00 0.00 C ATOM 486 CE3 TRP A 32 -1.276 5.067 3.301 1.00 0.00 C ATOM 487 CZ2 TRP A 32 -1.020 6.058 5.915 1.00 0.00 C ATOM 488 CZ3 TRP A 32 -2.405 5.196 4.124 1.00 0.00 C ATOM 489 CH2 TRP A 32 -2.277 5.689 5.428 1.00 0.00 C ATOM 0 H TRP A 32 3.338 3.631 3.835 1.00 0.00 H new ATOM 0 HA TRP A 32 2.162 2.882 1.966 1.00 0.00 H new ATOM 0 HB2 TRP A 32 2.146 5.814 1.255 1.00 0.00 H new ATOM 0 HB3 TRP A 32 0.814 4.675 1.252 1.00 0.00 H new ATOM 0 HD1 TRP A 32 3.234 6.053 3.995 1.00 0.00 H new ATOM 0 HE1 TRP A 32 1.851 6.553 6.122 1.00 0.00 H new ATOM 0 HE3 TRP A 32 -1.385 4.682 2.298 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 -0.916 6.438 6.920 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 -3.378 4.914 3.750 1.00 0.00 H new ATOM 0 HH2 TRP A 32 -3.149 5.784 6.058 1.00 0.00 H new ATOM 500 N ASP A 33 4.683 3.264 0.629 1.00 0.00 N ATOM 501 CA ASP A 33 5.513 3.115 -0.594 1.00 0.00 C ATOM 502 C ASP A 33 5.491 1.657 -1.056 1.00 0.00 C ATOM 503 O ASP A 33 5.338 0.748 -0.265 1.00 0.00 O ATOM 504 CB ASP A 33 6.920 3.528 -0.175 1.00 0.00 C ATOM 505 CG ASP A 33 7.614 4.240 -1.338 1.00 0.00 C ATOM 506 OD1 ASP A 33 7.072 5.224 -1.811 1.00 0.00 O ATOM 507 OD2 ASP A 33 8.676 3.788 -1.734 1.00 0.00 O ATOM 0 H ASP A 33 5.137 2.986 1.499 1.00 0.00 H new ATOM 0 HA ASP A 33 5.149 3.721 -1.423 1.00 0.00 H new ATOM 0 HB2 ASP A 33 6.873 4.187 0.692 1.00 0.00 H new ATOM 0 HB3 ASP A 33 7.494 2.650 0.122 1.00 0.00 H new ATOM 512 N LEU A 34 5.629 1.429 -2.330 1.00 0.00 N ATOM 513 CA LEU A 34 5.601 0.031 -2.842 1.00 0.00 C ATOM 514 C LEU A 34 6.977 -0.629 -2.706 1.00 0.00 C ATOM 515 O LEU A 34 7.119 -1.654 -2.073 1.00 0.00 O ATOM 516 CB LEU A 34 5.206 0.168 -4.312 1.00 0.00 C ATOM 517 CG LEU A 34 3.685 0.294 -4.413 1.00 0.00 C ATOM 518 CD1 LEU A 34 3.281 1.768 -4.343 1.00 0.00 C ATOM 519 CD2 LEU A 34 3.211 -0.301 -5.741 1.00 0.00 C ATOM 0 H LEU A 34 5.760 2.149 -3.040 1.00 0.00 H new ATOM 0 HA LEU A 34 4.907 -0.599 -2.285 1.00 0.00 H new ATOM 0 HB2 LEU A 34 5.686 1.043 -4.750 1.00 0.00 H new ATOM 0 HB3 LEU A 34 5.550 -0.699 -4.876 1.00 0.00 H new ATOM 0 HG LEU A 34 3.224 -0.245 -3.585 1.00 0.00 H new ATOM 0 HD11 LEU A 34 2.197 1.852 -4.415 1.00 0.00 H new ATOM 0 HD12 LEU A 34 3.615 2.192 -3.396 1.00 0.00 H new ATOM 0 HD13 LEU A 34 3.743 2.311 -5.167 1.00 0.00 H new ATOM 0 HD21 LEU A 34 2.127 -0.212 -5.814 1.00 0.00 H new ATOM 0 HD22 LEU A 34 3.676 0.237 -6.567 1.00 0.00 H new ATOM 0 HD23 LEU A 34 3.492 -1.353 -5.789 1.00 0.00 H new ATOM 531 N GLN A 35 7.991 -0.056 -3.295 1.00 0.00 N ATOM 532 CA GLN A 35 9.350 -0.668 -3.198 1.00 0.00 C ATOM 533 C GLN A 35 9.543 -1.326 -1.828 1.00 0.00 C ATOM 534 O GLN A 35 9.914 -2.479 -1.728 1.00 0.00 O ATOM 535 CB GLN A 35 10.323 0.498 -3.374 1.00 0.00 C ATOM 536 CG GLN A 35 11.278 0.196 -4.531 1.00 0.00 C ATOM 537 CD GLN A 35 12.259 -0.899 -4.111 1.00 0.00 C ATOM 538 OE1 GLN A 35 12.361 -1.920 -4.762 1.00 0.00 O ATOM 539 NE2 GLN A 35 12.991 -0.728 -3.045 1.00 0.00 N ATOM 0 H GLN A 35 7.939 0.806 -3.838 1.00 0.00 H new ATOM 0 HA GLN A 35 9.504 -1.446 -3.946 1.00 0.00 H new ATOM 0 HB2 GLN A 35 9.773 1.418 -3.573 1.00 0.00 H new ATOM 0 HB3 GLN A 35 10.887 0.657 -2.455 1.00 0.00 H new ATOM 0 HG2 GLN A 35 10.714 -0.123 -5.408 1.00 0.00 H new ATOM 0 HG3 GLN A 35 11.822 1.098 -4.812 1.00 0.00 H new ATOM 0 HE21 GLN A 35 12.905 0.129 -2.499 1.00 0.00 H new ATOM 0 HE22 GLN A 35 13.650 -1.452 -2.757 1.00 0.00 H new ATOM 548 N ILE A 36 9.291 -0.604 -0.772 1.00 0.00 N ATOM 549 CA ILE A 36 9.461 -1.190 0.591 1.00 0.00 C ATOM 550 C ILE A 36 8.295 -2.118 0.934 1.00 0.00 C ATOM 551 O ILE A 36 8.472 -3.297 1.176 1.00 0.00 O ATOM 552 CB ILE A 36 9.476 0.006 1.544 1.00 0.00 C ATOM 553 CG1 ILE A 36 9.411 -0.499 2.986 1.00 0.00 C ATOM 554 CG2 ILE A 36 8.280 0.922 1.275 1.00 0.00 C ATOM 555 CD1 ILE A 36 9.497 0.687 3.949 1.00 0.00 C ATOM 0 H ILE A 36 8.975 0.366 -0.792 1.00 0.00 H new ATOM 0 HA ILE A 36 10.371 -1.786 0.660 1.00 0.00 H new ATOM 0 HB ILE A 36 10.394 0.572 1.385 1.00 0.00 H new ATOM 0 HG12 ILE A 36 8.483 -1.046 3.149 1.00 0.00 H new ATOM 0 HG13 ILE A 36 10.228 -1.195 3.176 1.00 0.00 H new ATOM 0 HG21 ILE A 36 8.307 1.767 1.962 1.00 0.00 H new ATOM 0 HG22 ILE A 36 8.325 1.287 0.249 1.00 0.00 H new ATOM 0 HG23 ILE A 36 7.355 0.365 1.422 1.00 0.00 H new ATOM 0 HD11 ILE A 36 9.451 0.326 4.976 1.00 0.00 H new ATOM 0 HD12 ILE A 36 10.437 1.215 3.792 1.00 0.00 H new ATOM 0 HD13 ILE A 36 8.664 1.366 3.765 1.00 0.00 H new ATOM 567 N ALA A 37 7.108 -1.591 0.967 1.00 0.00 N ATOM 568 CA ALA A 37 5.921 -2.428 1.304 1.00 0.00 C ATOM 569 C ALA A 37 5.800 -3.589 0.318 1.00 0.00 C ATOM 570 O ALA A 37 5.702 -4.737 0.704 1.00 0.00 O ATOM 571 CB ALA A 37 4.723 -1.487 1.176 1.00 0.00 C ATOM 0 H ALA A 37 6.904 -0.610 0.774 1.00 0.00 H new ATOM 0 HA ALA A 37 5.991 -2.863 2.301 1.00 0.00 H new ATOM 0 HB1 ALA A 37 3.807 -2.030 1.409 1.00 0.00 H new ATOM 0 HB2 ALA A 37 4.838 -0.655 1.871 1.00 0.00 H new ATOM 0 HB3 ALA A 37 4.668 -1.104 0.157 1.00 0.00 H new ATOM 577 N LEU A 38 5.808 -3.299 -0.952 1.00 0.00 N ATOM 578 CA LEU A 38 5.697 -4.391 -1.958 1.00 0.00 C ATOM 579 C LEU A 38 6.810 -5.413 -1.727 1.00 0.00 C ATOM 580 O LEU A 38 6.584 -6.607 -1.739 1.00 0.00 O ATOM 581 CB LEU A 38 5.868 -3.710 -3.317 1.00 0.00 C ATOM 582 CG LEU A 38 4.659 -4.001 -4.209 1.00 0.00 C ATOM 583 CD1 LEU A 38 5.051 -3.785 -5.672 1.00 0.00 C ATOM 584 CD2 LEU A 38 4.204 -5.449 -4.017 1.00 0.00 C ATOM 0 H LEU A 38 5.886 -2.357 -1.336 1.00 0.00 H new ATOM 0 HA LEU A 38 4.747 -4.921 -1.894 1.00 0.00 H new ATOM 0 HB2 LEU A 38 5.979 -2.634 -3.182 1.00 0.00 H new ATOM 0 HB3 LEU A 38 6.779 -4.066 -3.799 1.00 0.00 H new ATOM 0 HG LEU A 38 3.843 -3.331 -3.939 1.00 0.00 H new ATOM 0 HD11 LEU A 38 4.194 -3.991 -6.313 1.00 0.00 H new ATOM 0 HD12 LEU A 38 5.371 -2.753 -5.814 1.00 0.00 H new ATOM 0 HD13 LEU A 38 5.868 -4.457 -5.933 1.00 0.00 H new ATOM 0 HD21 LEU A 38 3.343 -5.648 -4.655 1.00 0.00 H new ATOM 0 HD22 LEU A 38 5.017 -6.124 -4.284 1.00 0.00 H new ATOM 0 HD23 LEU A 38 3.927 -5.608 -2.975 1.00 0.00 H new ATOM 596 N ALA A 39 8.011 -4.951 -1.510 1.00 0.00 N ATOM 597 CA ALA A 39 9.137 -5.898 -1.272 1.00 0.00 C ATOM 598 C ALA A 39 8.747 -6.903 -0.187 1.00 0.00 C ATOM 599 O ALA A 39 9.034 -8.080 -0.283 1.00 0.00 O ATOM 600 CB ALA A 39 10.300 -5.022 -0.801 1.00 0.00 C ATOM 0 H ALA A 39 8.261 -3.962 -1.487 1.00 0.00 H new ATOM 0 HA ALA A 39 9.397 -6.470 -2.163 1.00 0.00 H new ATOM 0 HB1 ALA A 39 11.170 -5.648 -0.604 1.00 0.00 H new ATOM 0 HB2 ALA A 39 10.544 -4.294 -1.575 1.00 0.00 H new ATOM 0 HB3 ALA A 39 10.015 -4.499 0.112 1.00 0.00 H new ATOM 606 N SER A 40 8.090 -6.449 0.846 1.00 0.00 N ATOM 607 CA SER A 40 7.679 -7.376 1.933 1.00 0.00 C ATOM 608 C SER A 40 6.705 -8.418 1.392 1.00 0.00 C ATOM 609 O SER A 40 6.952 -9.606 1.454 1.00 0.00 O ATOM 610 CB SER A 40 7.001 -6.493 2.980 1.00 0.00 C ATOM 611 OG SER A 40 7.908 -6.247 4.046 1.00 0.00 O ATOM 0 H SER A 40 7.821 -5.475 0.982 1.00 0.00 H new ATOM 0 HA SER A 40 8.525 -7.920 2.354 1.00 0.00 H new ATOM 0 HB2 SER A 40 6.687 -5.551 2.530 1.00 0.00 H new ATOM 0 HB3 SER A 40 6.102 -6.981 3.357 1.00 0.00 H new ATOM 0 HG SER A 40 7.476 -5.679 4.718 1.00 0.00 H new ATOM 617 N PHE A 41 5.608 -7.984 0.849 1.00 0.00 N ATOM 618 CA PHE A 41 4.631 -8.920 0.291 1.00 0.00 C ATOM 619 C PHE A 41 5.334 -10.036 -0.480 1.00 0.00 C ATOM 620 O PHE A 41 5.103 -11.207 -0.252 1.00 0.00 O ATOM 621 CB PHE A 41 3.852 -8.020 -0.641 1.00 0.00 C ATOM 622 CG PHE A 41 2.414 -8.046 -0.242 1.00 0.00 C ATOM 623 CD1 PHE A 41 2.062 -7.536 1.001 1.00 0.00 C ATOM 624 CD2 PHE A 41 1.440 -8.572 -1.094 1.00 0.00 C ATOM 625 CE1 PHE A 41 0.738 -7.544 1.407 1.00 0.00 C ATOM 626 CE2 PHE A 41 0.101 -8.581 -0.690 1.00 0.00 C ATOM 627 CZ PHE A 41 -0.252 -8.064 0.563 1.00 0.00 C ATOM 0 H PHE A 41 5.352 -7.000 0.772 1.00 0.00 H new ATOM 0 HA PHE A 41 4.016 -9.427 1.034 1.00 0.00 H new ATOM 0 HB2 PHE A 41 4.239 -7.002 -0.594 1.00 0.00 H new ATOM 0 HB3 PHE A 41 3.964 -8.356 -1.672 1.00 0.00 H new ATOM 0 HD1 PHE A 41 2.823 -7.132 1.653 1.00 0.00 H new ATOM 0 HD2 PHE A 41 1.719 -8.969 -2.059 1.00 0.00 H new ATOM 0 HE1 PHE A 41 0.468 -7.149 2.375 1.00 0.00 H new ATOM 0 HE2 PHE A 41 -0.659 -8.985 -1.342 1.00 0.00 H new ATOM 0 HZ PHE A 41 -1.285 -8.066 0.878 1.00 0.00 H new ATOM 637 N TYR A 42 6.187 -9.678 -1.397 1.00 0.00 N ATOM 638 CA TYR A 42 6.902 -10.705 -2.191 1.00 0.00 C ATOM 639 C TYR A 42 8.018 -11.344 -1.359 1.00 0.00 C ATOM 640 O TYR A 42 8.166 -12.549 -1.324 1.00 0.00 O ATOM 641 CB TYR A 42 7.483 -9.941 -3.380 1.00 0.00 C ATOM 642 CG TYR A 42 6.369 -9.254 -4.141 1.00 0.00 C ATOM 643 CD1 TYR A 42 5.030 -9.457 -3.775 1.00 0.00 C ATOM 644 CD2 TYR A 42 6.678 -8.408 -5.214 1.00 0.00 C ATOM 645 CE1 TYR A 42 4.005 -8.815 -4.481 1.00 0.00 C ATOM 646 CE2 TYR A 42 5.651 -7.768 -5.919 1.00 0.00 C ATOM 647 CZ TYR A 42 4.316 -7.971 -5.552 1.00 0.00 C ATOM 648 OH TYR A 42 3.305 -7.339 -6.249 1.00 0.00 O ATOM 0 H TYR A 42 6.419 -8.712 -1.629 1.00 0.00 H new ATOM 0 HA TYR A 42 6.246 -11.517 -2.506 1.00 0.00 H new ATOM 0 HB2 TYR A 42 8.207 -9.204 -3.032 1.00 0.00 H new ATOM 0 HB3 TYR A 42 8.017 -10.626 -4.038 1.00 0.00 H new ATOM 0 HD1 TYR A 42 4.789 -10.109 -2.948 1.00 0.00 H new ATOM 0 HD2 TYR A 42 7.708 -8.249 -5.497 1.00 0.00 H new ATOM 0 HE1 TYR A 42 2.974 -8.972 -4.198 1.00 0.00 H new ATOM 0 HE2 TYR A 42 5.890 -7.117 -6.747 1.00 0.00 H new ATOM 0 HH TYR A 42 2.488 -7.334 -5.708 1.00 0.00 H new ATOM 658 N GLU A 43 8.807 -10.545 -0.693 1.00 0.00 N ATOM 659 CA GLU A 43 9.909 -11.098 0.125 1.00 0.00 C ATOM 660 C GLU A 43 9.710 -10.751 1.596 1.00 0.00 C ATOM 661 O GLU A 43 9.190 -9.711 1.941 1.00 0.00 O ATOM 662 CB GLU A 43 11.180 -10.435 -0.399 1.00 0.00 C ATOM 663 CG GLU A 43 11.005 -10.058 -1.873 1.00 0.00 C ATOM 664 CD GLU A 43 12.346 -10.197 -2.597 1.00 0.00 C ATOM 665 OE1 GLU A 43 13.067 -11.131 -2.292 1.00 0.00 O ATOM 666 OE2 GLU A 43 12.627 -9.365 -3.445 1.00 0.00 O ATOM 0 H GLU A 43 8.730 -9.528 -0.684 1.00 0.00 H new ATOM 0 HA GLU A 43 9.954 -12.185 0.053 1.00 0.00 H new ATOM 0 HB2 GLU A 43 11.404 -9.545 0.188 1.00 0.00 H new ATOM 0 HB3 GLU A 43 12.026 -11.113 -0.286 1.00 0.00 H new ATOM 0 HG2 GLU A 43 10.260 -10.703 -2.338 1.00 0.00 H new ATOM 0 HG3 GLU A 43 10.638 -9.035 -1.957 1.00 0.00 H new ATOM 673 N ASP A 44 10.147 -11.611 2.459 1.00 0.00 N ATOM 674 CA ASP A 44 10.020 -11.346 3.916 1.00 0.00 C ATOM 675 C ASP A 44 11.395 -10.975 4.461 1.00 0.00 C ATOM 676 O ASP A 44 11.565 -10.706 5.634 1.00 0.00 O ATOM 677 CB ASP A 44 9.529 -12.659 4.524 1.00 0.00 C ATOM 678 CG ASP A 44 8.781 -12.371 5.828 1.00 0.00 C ATOM 679 OD1 ASP A 44 7.656 -11.905 5.751 1.00 0.00 O ATOM 680 OD2 ASP A 44 9.347 -12.621 6.880 1.00 0.00 O ATOM 0 H ASP A 44 10.592 -12.497 2.219 1.00 0.00 H new ATOM 0 HA ASP A 44 9.336 -10.530 4.147 1.00 0.00 H new ATOM 0 HB2 ASP A 44 8.873 -13.174 3.822 1.00 0.00 H new ATOM 0 HB3 ASP A 44 10.373 -13.321 4.716 1.00 0.00 H new ATOM 685 N GLY A 45 12.380 -10.961 3.604 1.00 0.00 N ATOM 686 CA GLY A 45 13.757 -10.609 4.055 1.00 0.00 C ATOM 687 C GLY A 45 14.630 -11.865 4.059 1.00 0.00 C ATOM 688 O GLY A 45 15.356 -12.125 4.998 1.00 0.00 O ATOM 0 H GLY A 45 12.291 -11.178 2.611 1.00 0.00 H new ATOM 0 HA2 GLY A 45 14.187 -9.857 3.393 1.00 0.00 H new ATOM 0 HA3 GLY A 45 13.724 -10.173 5.054 1.00 0.00 H new ATOM 692 N GLY A 46 14.565 -12.648 3.017 1.00 0.00 N ATOM 693 CA GLY A 46 15.392 -13.887 2.963 1.00 0.00 C ATOM 694 C GLY A 46 15.234 -14.665 4.270 1.00 0.00 C ATOM 695 O GLY A 46 14.339 -15.490 4.341 1.00 0.00 O ATOM 696 OXT GLY A 46 16.011 -14.421 5.179 1.00 0.00 O ATOM 0 H GLY A 46 13.975 -12.484 2.201 1.00 0.00 H new ATOM 0 HA2 GLY A 46 15.084 -14.506 2.120 1.00 0.00 H new ATOM 0 HA3 GLY A 46 16.440 -13.631 2.805 1.00 0.00 H new TER 700 GLY A 46