USER MOD reduce.3.24.130724 H: found=0, std=0, add=247, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 249 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 17 MET CE :methyl -178:sc= -8.37! (180deg=-8.56!) USER MOD Set 1.2: A 75 MET CE :methyl -137:sc= -1.45 (180deg=-2.21!) USER MOD Single : A 10 TYR OH : rot 180:sc= -1.91! USER MOD Single : A 11 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 65 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 67 CYS SG : rot 180:sc= 0 USER MOD Single : A 73 TYR OH : rot -137:sc= -2.27! USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 9 -0.639 -13.943 3.314 1.00 0.00 N ATOM 2 CA LEU A 9 -1.577 -13.733 2.176 1.00 0.00 C ATOM 3 C LEU A 9 -1.510 -12.272 1.724 1.00 0.00 C ATOM 4 O LEU A 9 -2.362 -11.473 2.055 1.00 0.00 O ATOM 5 CB LEU A 9 -3.001 -14.066 2.620 1.00 0.00 C ATOM 6 CG LEU A 9 -3.531 -15.242 1.799 1.00 0.00 C ATOM 7 CD1 LEU A 9 -3.754 -14.796 0.351 1.00 0.00 C ATOM 8 CD2 LEU A 9 -2.512 -16.383 1.828 1.00 0.00 C ATOM 0 HA LEU A 9 -1.295 -14.383 1.348 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -3.013 -14.315 3.681 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -3.646 -13.197 2.489 1.00 0.00 H new ATOM 0 HG LEU A 9 -4.475 -15.585 2.223 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -4.132 -15.635 -0.234 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -4.479 -13.982 0.328 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -2.810 -14.453 -0.074 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -2.889 -17.222 1.243 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -1.569 -16.039 1.404 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -2.352 -16.702 2.858 1.00 0.00 H new ATOM 20 N TYR A 10 -0.508 -11.924 0.958 1.00 0.00 N ATOM 21 CA TYR A 10 -0.370 -10.516 0.471 1.00 0.00 C ATOM 22 C TYR A 10 -1.612 -10.088 -0.359 1.00 0.00 C ATOM 23 O TYR A 10 -1.670 -9.001 -0.841 1.00 0.00 O ATOM 24 CB TYR A 10 0.948 -10.400 -0.321 1.00 0.00 C ATOM 25 CG TYR A 10 1.060 -9.091 -1.058 1.00 0.00 C ATOM 26 CD1 TYR A 10 0.376 -7.949 -0.645 1.00 0.00 C ATOM 27 CD2 TYR A 10 1.723 -9.097 -2.265 1.00 0.00 C ATOM 28 CE1 TYR A 10 0.369 -6.835 -1.487 1.00 0.00 C ATOM 29 CE2 TYR A 10 1.673 -8.007 -3.123 1.00 0.00 C ATOM 30 CZ TYR A 10 0.981 -6.875 -2.738 1.00 0.00 C ATOM 31 OH TYR A 10 0.890 -5.798 -3.589 1.00 0.00 O ATOM 0 H TYR A 10 0.227 -12.559 0.646 1.00 0.00 H new ATOM 0 HA TYR A 10 -0.327 -9.827 1.314 1.00 0.00 H new ATOM 0 HB2 TYR A 10 1.790 -10.502 0.363 1.00 0.00 H new ATOM 0 HB3 TYR A 10 1.014 -11.222 -1.034 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -0.137 -7.926 0.305 1.00 0.00 H new ATOM 0 HD2 TYR A 10 2.294 -9.968 -2.550 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -0.119 -5.928 -1.163 1.00 0.00 H new ATOM 0 HE2 TYR A 10 2.170 -8.043 -4.081 1.00 0.00 H new ATOM 0 HH TYR A 10 1.375 -5.994 -4.418 1.00 0.00 H new ATOM 41 N MET A 11 -2.643 -10.895 -0.491 1.00 0.00 N ATOM 42 CA MET A 11 -3.863 -10.419 -1.238 1.00 0.00 C ATOM 43 C MET A 11 -4.734 -9.640 -0.233 1.00 0.00 C ATOM 44 O MET A 11 -4.742 -8.399 -0.181 1.00 0.00 O ATOM 45 CB MET A 11 -4.641 -11.619 -1.781 1.00 0.00 C ATOM 46 CG MET A 11 -3.862 -12.257 -2.931 1.00 0.00 C ATOM 47 SD MET A 11 -3.617 -11.036 -4.245 1.00 0.00 S ATOM 48 CE MET A 11 -3.940 -12.141 -5.643 1.00 0.00 C ATOM 0 H MET A 11 -2.696 -11.845 -0.123 1.00 0.00 H new ATOM 0 HA MET A 11 -3.582 -9.787 -2.080 1.00 0.00 H new ATOM 0 HB2 MET A 11 -4.802 -12.350 -0.988 1.00 0.00 H new ATOM 0 HB3 MET A 11 -5.625 -11.301 -2.127 1.00 0.00 H new ATOM 0 HG2 MET A 11 -2.899 -12.621 -2.574 1.00 0.00 H new ATOM 0 HG3 MET A 11 -4.405 -13.119 -3.318 1.00 0.00 H new ATOM 0 HE1 MET A 11 -3.842 -11.586 -6.576 1.00 0.00 H new ATOM 0 HE2 MET A 11 -3.222 -12.961 -5.632 1.00 0.00 H new ATOM 0 HE3 MET A 11 -4.951 -12.542 -5.564 1.00 0.00 H new ATOM 58 N ALA A 12 -5.398 -10.341 0.640 1.00 0.00 N ATOM 59 CA ALA A 12 -6.153 -9.622 1.685 1.00 0.00 C ATOM 60 C ALA A 12 -5.081 -8.841 2.434 1.00 0.00 C ATOM 61 O ALA A 12 -5.249 -7.691 2.834 1.00 0.00 O ATOM 62 CB ALA A 12 -6.841 -10.616 2.623 1.00 0.00 C ATOM 0 H ALA A 12 -5.448 -11.359 0.672 1.00 0.00 H new ATOM 0 HA ALA A 12 -6.937 -8.983 1.279 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -7.394 -10.071 3.388 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -7.530 -11.238 2.052 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -6.090 -11.247 3.098 1.00 0.00 H new ATOM 68 N ALA A 13 -3.928 -9.453 2.568 1.00 0.00 N ATOM 69 CA ALA A 13 -2.830 -8.729 3.224 1.00 0.00 C ATOM 70 C ALA A 13 -2.415 -7.604 2.257 1.00 0.00 C ATOM 71 O ALA A 13 -1.961 -6.525 2.663 1.00 0.00 O ATOM 72 CB ALA A 13 -1.658 -9.644 3.574 1.00 0.00 C ATOM 0 H ALA A 13 -3.716 -10.400 2.255 1.00 0.00 H new ATOM 0 HA ALA A 13 -3.158 -8.320 4.180 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -0.873 -9.062 4.056 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -1.998 -10.427 4.252 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -1.266 -10.097 2.664 1.00 0.00 H new ATOM 78 N ALA A 14 -2.648 -7.808 0.975 1.00 0.00 N ATOM 79 CA ALA A 14 -2.382 -6.711 0.006 1.00 0.00 C ATOM 80 C ALA A 14 -3.101 -5.550 0.611 1.00 0.00 C ATOM 81 O ALA A 14 -2.573 -4.466 0.762 1.00 0.00 O ATOM 82 CB ALA A 14 -2.970 -6.981 -1.391 1.00 0.00 C ATOM 0 H ALA A 14 -3.005 -8.675 0.572 1.00 0.00 H new ATOM 0 HA ALA A 14 -1.312 -6.572 -0.147 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -2.741 -6.144 -2.050 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -2.535 -7.893 -1.799 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -4.051 -7.098 -1.314 1.00 0.00 H new ATOM 88 N VAL A 15 -4.291 -5.830 1.067 1.00 0.00 N ATOM 89 CA VAL A 15 -5.035 -4.782 1.789 1.00 0.00 C ATOM 90 C VAL A 15 -4.180 -4.454 3.019 1.00 0.00 C ATOM 91 O VAL A 15 -3.822 -3.323 3.275 1.00 0.00 O ATOM 92 CB VAL A 15 -6.404 -5.317 2.222 1.00 0.00 C ATOM 93 CG1 VAL A 15 -7.361 -4.150 2.480 1.00 0.00 C ATOM 94 CG2 VAL A 15 -6.980 -6.201 1.112 1.00 0.00 C ATOM 0 H VAL A 15 -4.767 -6.727 0.969 1.00 0.00 H new ATOM 0 HA VAL A 15 -5.211 -3.902 1.170 1.00 0.00 H new ATOM 0 HB VAL A 15 -6.287 -5.899 3.136 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -8.332 -4.537 2.787 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -6.957 -3.516 3.269 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -7.476 -3.565 1.567 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -7.954 -6.582 1.419 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -7.091 -5.614 0.200 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -6.306 -7.037 0.926 1.00 0.00 H new ATOM 104 N MET A 16 -3.797 -5.461 3.754 1.00 0.00 N ATOM 105 CA MET A 16 -2.916 -5.236 4.948 1.00 0.00 C ATOM 106 C MET A 16 -1.841 -4.180 4.623 1.00 0.00 C ATOM 107 O MET A 16 -2.013 -2.959 4.814 1.00 0.00 O ATOM 108 CB MET A 16 -2.254 -6.607 5.320 1.00 0.00 C ATOM 109 CG MET A 16 -0.885 -6.537 6.036 1.00 0.00 C ATOM 110 SD MET A 16 -0.842 -5.166 7.217 1.00 0.00 S ATOM 111 CE MET A 16 -1.686 -6.010 8.576 1.00 0.00 C ATOM 0 H MET A 16 -4.053 -6.433 3.584 1.00 0.00 H new ATOM 0 HA MET A 16 -3.499 -4.864 5.790 1.00 0.00 H new ATOM 0 HB2 MET A 16 -2.945 -7.159 5.957 1.00 0.00 H new ATOM 0 HB3 MET A 16 -2.132 -7.187 4.405 1.00 0.00 H new ATOM 0 HG2 MET A 16 -0.694 -7.476 6.556 1.00 0.00 H new ATOM 0 HG3 MET A 16 -0.091 -6.413 5.300 1.00 0.00 H new ATOM 0 HE1 MET A 16 -1.770 -5.335 9.427 1.00 0.00 H new ATOM 0 HE2 MET A 16 -2.682 -6.313 8.253 1.00 0.00 H new ATOM 0 HE3 MET A 16 -1.115 -6.891 8.867 1.00 0.00 H new ATOM 121 N MET A 17 -0.729 -4.667 4.161 1.00 0.00 N ATOM 122 CA MET A 17 0.454 -3.819 3.873 1.00 0.00 C ATOM 123 C MET A 17 0.212 -2.856 2.700 1.00 0.00 C ATOM 124 O MET A 17 0.884 -1.859 2.543 1.00 0.00 O ATOM 125 CB MET A 17 1.576 -4.799 3.546 1.00 0.00 C ATOM 126 CG MET A 17 2.597 -4.848 4.679 1.00 0.00 C ATOM 127 SD MET A 17 2.019 -5.894 6.043 1.00 0.00 S ATOM 128 CE MET A 17 3.336 -7.131 5.963 1.00 0.00 C ATOM 0 H MET A 17 -0.587 -5.658 3.964 1.00 0.00 H new ATOM 0 HA MET A 17 0.692 -3.181 4.724 1.00 0.00 H new ATOM 0 HB2 MET A 17 1.161 -5.793 3.381 1.00 0.00 H new ATOM 0 HB3 MET A 17 2.067 -4.501 2.620 1.00 0.00 H new ATOM 0 HG2 MET A 17 3.545 -5.231 4.301 1.00 0.00 H new ATOM 0 HG3 MET A 17 2.785 -3.839 5.046 1.00 0.00 H new ATOM 0 HE1 MET A 17 3.154 -7.905 6.709 1.00 0.00 H new ATOM 0 HE2 MET A 17 3.353 -7.580 4.970 1.00 0.00 H new ATOM 0 HE3 MET A 17 4.296 -6.654 6.162 1.00 0.00 H new ATOM 138 N GLY A 18 -0.759 -3.155 1.913 1.00 0.00 N ATOM 139 CA GLY A 18 -1.122 -2.324 0.751 1.00 0.00 C ATOM 140 C GLY A 18 -2.241 -1.396 1.198 1.00 0.00 C ATOM 141 O GLY A 18 -2.013 -0.239 1.386 1.00 0.00 O ATOM 0 H GLY A 18 -1.346 -3.981 2.032 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -0.262 -1.751 0.403 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -1.448 -2.947 -0.082 1.00 0.00 H new ATOM 145 N LEU A 19 -3.456 -1.871 1.421 1.00 0.00 N ATOM 146 CA LEU A 19 -4.513 -0.920 1.907 1.00 0.00 C ATOM 147 C LEU A 19 -3.786 0.112 2.738 1.00 0.00 C ATOM 148 O LEU A 19 -3.864 1.302 2.489 1.00 0.00 O ATOM 149 CB LEU A 19 -5.528 -1.627 2.783 1.00 0.00 C ATOM 150 CG LEU A 19 -6.893 -0.951 2.648 1.00 0.00 C ATOM 151 CD1 LEU A 19 -7.839 -1.492 3.721 1.00 0.00 C ATOM 152 CD2 LEU A 19 -6.732 0.560 2.825 1.00 0.00 C ATOM 0 H LEU A 19 -3.750 -2.839 1.292 1.00 0.00 H new ATOM 0 HA LEU A 19 -5.052 -0.484 1.065 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -5.602 -2.676 2.495 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -5.202 -1.604 3.823 1.00 0.00 H new ATOM 0 HG LEU A 19 -7.306 -1.160 1.661 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -8.812 -1.010 3.625 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -7.953 -2.569 3.596 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -7.427 -1.283 4.708 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -7.704 1.043 2.729 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -6.319 0.769 3.812 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -6.058 0.946 2.060 1.00 0.00 H new ATOM 164 N ALA A 20 -2.954 -0.362 3.647 1.00 0.00 N ATOM 165 CA ALA A 20 -2.130 0.603 4.391 1.00 0.00 C ATOM 166 C ALA A 20 -1.178 1.249 3.371 1.00 0.00 C ATOM 167 O ALA A 20 -1.221 2.445 3.110 1.00 0.00 O ATOM 168 CB ALA A 20 -1.326 -0.120 5.471 1.00 0.00 C ATOM 0 H ALA A 20 -2.825 -1.345 3.887 1.00 0.00 H new ATOM 0 HA ALA A 20 -2.750 1.354 4.881 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -0.719 0.602 6.017 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -2.008 -0.616 6.161 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -0.677 -0.862 5.006 1.00 0.00 H new ATOM 174 N ALA A 21 -0.343 0.459 2.745 1.00 0.00 N ATOM 175 CA ALA A 21 0.580 1.061 1.737 1.00 0.00 C ATOM 176 C ALA A 21 -0.147 1.619 0.522 1.00 0.00 C ATOM 177 O ALA A 21 -0.067 2.785 0.244 1.00 0.00 O ATOM 178 CB ALA A 21 1.598 0.148 1.286 1.00 0.00 C ATOM 0 H ALA A 21 -0.260 -0.548 2.882 1.00 0.00 H new ATOM 0 HA ALA A 21 1.056 1.883 2.272 1.00 0.00 H new ATOM 0 HB1 ALA A 21 2.235 0.646 0.555 1.00 0.00 H new ATOM 0 HB2 ALA A 21 2.201 -0.173 2.135 1.00 0.00 H new ATOM 0 HB3 ALA A 21 1.129 -0.721 0.825 1.00 0.00 H new ATOM 184 N ILE A 22 -0.828 0.801 -0.228 1.00 0.00 N ATOM 185 CA ILE A 22 -1.564 1.313 -1.401 1.00 0.00 C ATOM 186 C ILE A 22 -2.511 2.404 -0.899 1.00 0.00 C ATOM 187 O ILE A 22 -2.839 3.328 -1.619 1.00 0.00 O ATOM 188 CB ILE A 22 -2.319 0.160 -2.072 1.00 0.00 C ATOM 189 CG1 ILE A 22 -1.394 -0.506 -3.096 1.00 0.00 C ATOM 190 CG2 ILE A 22 -3.573 0.678 -2.782 1.00 0.00 C ATOM 191 CD1 ILE A 22 0.053 -0.525 -2.571 1.00 0.00 C ATOM 0 H ILE A 22 -0.903 -0.204 -0.073 1.00 0.00 H new ATOM 0 HA ILE A 22 -0.894 1.735 -2.150 1.00 0.00 H new ATOM 0 HB ILE A 22 -2.623 -0.559 -1.311 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -1.731 -1.524 -3.293 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -1.438 0.033 -4.042 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -4.095 -0.155 -3.252 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -4.231 1.156 -2.056 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -3.286 1.403 -3.544 1.00 0.00 H new ATOM 0 HD11 ILE A 22 0.701 -1.001 -3.307 1.00 0.00 H new ATOM 0 HD12 ILE A 22 0.390 0.497 -2.397 1.00 0.00 H new ATOM 0 HD13 ILE A 22 0.094 -1.085 -1.637 1.00 0.00 H new ATOM 203 N GLY A 23 -2.871 2.363 0.366 1.00 0.00 N ATOM 204 CA GLY A 23 -3.685 3.475 0.911 1.00 0.00 C ATOM 205 C GLY A 23 -2.748 4.657 0.875 1.00 0.00 C ATOM 206 O GLY A 23 -3.090 5.773 0.535 1.00 0.00 O ATOM 0 H GLY A 23 -2.637 1.620 1.024 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -4.576 3.652 0.308 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -4.024 3.263 1.925 1.00 0.00 H new ATOM 210 N ALA A 24 -1.531 4.353 1.186 1.00 0.00 N ATOM 211 CA ALA A 24 -0.433 5.342 1.161 1.00 0.00 C ATOM 212 C ALA A 24 0.226 5.387 -0.211 1.00 0.00 C ATOM 213 O ALA A 24 1.203 6.073 -0.425 1.00 0.00 O ATOM 214 CB ALA A 24 0.577 4.877 2.153 1.00 0.00 C ATOM 0 H ALA A 24 -1.240 3.417 1.469 1.00 0.00 H new ATOM 0 HA ALA A 24 -0.817 6.336 1.389 1.00 0.00 H new ATOM 0 HB1 ALA A 24 1.414 5.575 2.175 1.00 0.00 H new ATOM 0 HB2 ALA A 24 0.120 4.827 3.141 1.00 0.00 H new ATOM 0 HB3 ALA A 24 0.937 3.888 1.869 1.00 0.00 H new ATOM 220 N ALA A 25 -0.293 4.646 -1.125 1.00 0.00 N ATOM 221 CA ALA A 25 0.296 4.615 -2.487 1.00 0.00 C ATOM 222 C ALA A 25 -0.822 4.624 -3.531 1.00 0.00 C ATOM 223 O ALA A 25 -0.603 4.333 -4.690 1.00 0.00 O ATOM 224 CB ALA A 25 1.137 3.343 -2.638 1.00 0.00 C ATOM 0 H ALA A 25 -1.110 4.050 -0.994 1.00 0.00 H new ATOM 0 HA ALA A 25 0.927 5.491 -2.636 1.00 0.00 H new ATOM 0 HB1 ALA A 25 1.574 3.312 -3.636 1.00 0.00 H new ATOM 0 HB2 ALA A 25 1.933 3.343 -1.893 1.00 0.00 H new ATOM 0 HB3 ALA A 25 0.503 2.468 -2.492 1.00 0.00 H new ATOM 421 N ILE A 63 4.038 4.405 5.462 1.00 0.00 N ATOM 422 CA ILE A 63 4.922 3.896 6.526 1.00 0.00 C ATOM 423 C ILE A 63 5.053 2.392 6.218 1.00 0.00 C ATOM 424 O ILE A 63 6.155 1.840 5.976 1.00 0.00 O ATOM 425 CB ILE A 63 4.096 4.183 7.768 1.00 0.00 C ATOM 426 CG1 ILE A 63 4.594 5.470 8.422 1.00 0.00 C ATOM 427 CG2 ILE A 63 4.177 3.029 8.781 1.00 0.00 C ATOM 428 CD1 ILE A 63 5.952 5.216 9.082 1.00 0.00 C ATOM 0 HA ILE A 63 5.924 4.314 6.625 1.00 0.00 H new ATOM 0 HB ILE A 63 3.055 4.292 7.464 1.00 0.00 H new ATOM 0 HG12 ILE A 63 4.683 6.259 7.675 1.00 0.00 H new ATOM 0 HG13 ILE A 63 3.875 5.814 9.166 1.00 0.00 H new ATOM 0 HG21 ILE A 63 3.574 3.270 9.656 1.00 0.00 H new ATOM 0 HG22 ILE A 63 3.801 2.115 8.322 1.00 0.00 H new ATOM 0 HG23 ILE A 63 5.214 2.883 9.084 1.00 0.00 H new ATOM 0 HD11 ILE A 63 6.307 6.135 9.549 1.00 0.00 H new ATOM 0 HD12 ILE A 63 5.848 4.440 9.841 1.00 0.00 H new ATOM 0 HD13 ILE A 63 6.668 4.892 8.327 1.00 0.00 H new ATOM 440 N PRO A 64 3.884 1.805 5.998 1.00 0.00 N ATOM 441 CA PRO A 64 3.840 0.473 5.480 1.00 0.00 C ATOM 442 C PRO A 64 4.412 0.584 4.084 1.00 0.00 C ATOM 443 O PRO A 64 5.606 0.426 3.915 1.00 0.00 O ATOM 444 CB PRO A 64 2.355 0.090 5.476 1.00 0.00 C ATOM 445 CG PRO A 64 1.596 1.419 5.495 1.00 0.00 C ATOM 446 CD PRO A 64 2.526 2.385 6.241 1.00 0.00 C ATOM 0 HA PRO A 64 4.397 -0.278 6.040 1.00 0.00 H new ATOM 0 HB2 PRO A 64 2.102 -0.495 4.592 1.00 0.00 H new ATOM 0 HB3 PRO A 64 2.103 -0.519 6.344 1.00 0.00 H new ATOM 0 HG2 PRO A 64 1.387 1.771 4.485 1.00 0.00 H new ATOM 0 HG3 PRO A 64 0.637 1.320 6.003 1.00 0.00 H new ATOM 0 HD2 PRO A 64 2.446 3.401 5.854 1.00 0.00 H new ATOM 0 HD3 PRO A 64 2.291 2.430 7.304 1.00 0.00 H new ATOM 454 N MET A 65 3.583 0.914 3.086 1.00 0.00 N ATOM 455 CA MET A 65 4.055 1.084 1.645 1.00 0.00 C ATOM 456 C MET A 65 5.516 0.804 1.586 1.00 0.00 C ATOM 457 O MET A 65 5.975 -0.284 1.313 1.00 0.00 O ATOM 458 CB MET A 65 3.674 2.494 1.151 1.00 0.00 C ATOM 459 CG MET A 65 3.408 2.543 -0.351 1.00 0.00 C ATOM 460 SD MET A 65 4.622 1.534 -1.238 1.00 0.00 S ATOM 461 CE MET A 65 5.550 2.899 -1.981 1.00 0.00 C ATOM 0 H MET A 65 2.584 1.074 3.215 1.00 0.00 H new ATOM 0 HA MET A 65 3.567 0.377 0.974 1.00 0.00 H new ATOM 0 HB2 MET A 65 2.786 2.833 1.684 1.00 0.00 H new ATOM 0 HB3 MET A 65 4.477 3.189 1.396 1.00 0.00 H new ATOM 0 HG2 MET A 65 2.401 2.181 -0.561 1.00 0.00 H new ATOM 0 HG3 MET A 65 3.456 3.574 -0.702 1.00 0.00 H new ATOM 0 HE1 MET A 65 6.365 2.499 -2.585 1.00 0.00 H new ATOM 0 HE2 MET A 65 4.886 3.489 -2.613 1.00 0.00 H new ATOM 0 HE3 MET A 65 5.959 3.532 -1.194 1.00 0.00 H new ATOM 471 N ILE A 66 6.223 1.739 1.953 1.00 0.00 N ATOM 472 CA ILE A 66 7.672 1.572 2.060 1.00 0.00 C ATOM 473 C ILE A 66 8.004 0.202 2.719 1.00 0.00 C ATOM 474 O ILE A 66 8.257 -0.782 2.028 1.00 0.00 O ATOM 475 CB ILE A 66 8.188 2.707 2.931 1.00 0.00 C ATOM 476 CG1 ILE A 66 7.015 3.191 3.789 1.00 0.00 C ATOM 477 CG2 ILE A 66 8.699 3.850 2.053 1.00 0.00 C ATOM 478 CD1 ILE A 66 7.530 4.004 4.976 1.00 0.00 C ATOM 0 H ILE A 66 5.876 2.665 2.202 1.00 0.00 H new ATOM 0 HA ILE A 66 8.139 1.593 1.075 1.00 0.00 H new ATOM 0 HB ILE A 66 9.012 2.368 3.558 1.00 0.00 H new ATOM 0 HG12 ILE A 66 6.341 3.800 3.187 1.00 0.00 H new ATOM 0 HG13 ILE A 66 6.439 2.337 4.146 1.00 0.00 H new ATOM 0 HG21 ILE A 66 9.066 4.658 2.685 1.00 0.00 H new ATOM 0 HG22 ILE A 66 9.509 3.488 1.419 1.00 0.00 H new ATOM 0 HG23 ILE A 66 7.886 4.220 1.427 1.00 0.00 H new ATOM 0 HD11 ILE A 66 6.687 4.342 5.578 1.00 0.00 H new ATOM 0 HD12 ILE A 66 8.185 3.382 5.586 1.00 0.00 H new ATOM 0 HD13 ILE A 66 8.086 4.868 4.612 1.00 0.00 H new ATOM 490 N CYS A 67 8.012 0.114 4.045 1.00 0.00 N ATOM 491 CA CYS A 67 8.406 -1.188 4.691 1.00 0.00 C ATOM 492 C CYS A 67 7.261 -2.178 4.722 1.00 0.00 C ATOM 493 O CYS A 67 7.407 -3.370 4.488 1.00 0.00 O ATOM 494 CB CYS A 67 8.863 -0.911 6.124 1.00 0.00 C ATOM 495 SG CYS A 67 9.995 -2.220 6.659 1.00 0.00 S ATOM 0 H CYS A 67 7.769 0.869 4.687 1.00 0.00 H new ATOM 0 HA CYS A 67 9.210 -1.626 4.100 1.00 0.00 H new ATOM 0 HB2 CYS A 67 9.359 0.058 6.178 1.00 0.00 H new ATOM 0 HB3 CYS A 67 8.001 -0.866 6.790 1.00 0.00 H new ATOM 0 HG CYS A 67 10.386 -1.985 7.876 1.00 0.00 H new ATOM 501 N VAL A 68 6.128 -1.742 5.049 1.00 0.00 N ATOM 502 CA VAL A 68 5.045 -2.710 5.117 1.00 0.00 C ATOM 503 C VAL A 68 4.338 -2.681 3.751 1.00 0.00 C ATOM 504 O VAL A 68 3.812 -3.658 3.288 1.00 0.00 O ATOM 505 CB VAL A 68 4.253 -2.409 6.390 1.00 0.00 C ATOM 506 CG1 VAL A 68 3.672 -3.682 6.990 1.00 0.00 C ATOM 507 CG2 VAL A 68 5.280 -1.874 7.392 1.00 0.00 C ATOM 0 H VAL A 68 5.893 -0.775 5.272 1.00 0.00 H new ATOM 0 HA VAL A 68 5.322 -3.757 5.238 1.00 0.00 H new ATOM 0 HB VAL A 68 3.438 -1.719 6.172 1.00 0.00 H new ATOM 0 HG11 VAL A 68 3.114 -3.437 7.894 1.00 0.00 H new ATOM 0 HG12 VAL A 68 3.004 -4.153 6.268 1.00 0.00 H new ATOM 0 HG13 VAL A 68 4.481 -4.369 7.238 1.00 0.00 H new ATOM 0 HG21 VAL A 68 4.782 -1.636 8.332 1.00 0.00 H new ATOM 0 HG22 VAL A 68 6.045 -2.630 7.568 1.00 0.00 H new ATOM 0 HG23 VAL A 68 5.746 -0.974 6.990 1.00 0.00 H new ATOM 517 N GLY A 69 4.580 -1.691 2.941 1.00 0.00 N ATOM 518 CA GLY A 69 4.112 -1.862 1.564 1.00 0.00 C ATOM 519 C GLY A 69 5.064 -2.958 1.163 1.00 0.00 C ATOM 520 O GLY A 69 4.731 -3.972 0.560 1.00 0.00 O ATOM 0 H GLY A 69 5.057 -0.818 3.166 1.00 0.00 H new ATOM 0 HA2 GLY A 69 3.066 -2.162 1.503 1.00 0.00 H new ATOM 0 HA3 GLY A 69 4.221 -0.960 0.961 1.00 0.00 H new ATOM 524 N LEU A 70 6.279 -2.805 1.674 1.00 0.00 N ATOM 525 CA LEU A 70 7.236 -3.859 1.497 1.00 0.00 C ATOM 526 C LEU A 70 6.560 -5.121 1.928 1.00 0.00 C ATOM 527 O LEU A 70 6.635 -6.092 1.257 1.00 0.00 O ATOM 528 CB LEU A 70 8.476 -3.602 2.356 1.00 0.00 C ATOM 529 CG LEU A 70 9.736 -3.675 1.493 1.00 0.00 C ATOM 530 CD1 LEU A 70 10.329 -2.273 1.336 1.00 0.00 C ATOM 531 CD2 LEU A 70 10.763 -4.586 2.169 1.00 0.00 C ATOM 0 H LEU A 70 6.605 -1.990 2.193 1.00 0.00 H new ATOM 0 HA LEU A 70 7.565 -3.921 0.460 1.00 0.00 H new ATOM 0 HB2 LEU A 70 8.405 -2.622 2.827 1.00 0.00 H new ATOM 0 HB3 LEU A 70 8.532 -4.338 3.158 1.00 0.00 H new ATOM 0 HG LEU A 70 9.481 -4.075 0.512 1.00 0.00 H new ATOM 0 HD11 LEU A 70 11.227 -2.325 0.721 1.00 0.00 H new ATOM 0 HD12 LEU A 70 9.599 -1.620 0.858 1.00 0.00 H new ATOM 0 HD13 LEU A 70 10.584 -1.874 2.318 1.00 0.00 H new ATOM 0 HD21 LEU A 70 11.662 -4.639 1.555 1.00 0.00 H new ATOM 0 HD22 LEU A 70 11.017 -4.184 3.150 1.00 0.00 H new ATOM 0 HD23 LEU A 70 10.343 -5.585 2.284 1.00 0.00 H new ATOM 543 N GLY A 71 5.866 -5.106 3.024 1.00 0.00 N ATOM 544 CA GLY A 71 5.170 -6.374 3.444 1.00 0.00 C ATOM 545 C GLY A 71 3.897 -6.663 2.727 1.00 0.00 C ATOM 546 O GLY A 71 3.439 -7.750 2.859 1.00 0.00 O ATOM 0 H GLY A 71 5.744 -4.303 3.641 1.00 0.00 H new ATOM 0 HA2 GLY A 71 5.852 -7.211 3.294 1.00 0.00 H new ATOM 0 HA3 GLY A 71 4.963 -6.320 4.513 1.00 0.00 H new ATOM 550 N LEU A 72 3.309 -5.824 1.953 1.00 0.00 N ATOM 551 CA LEU A 72 2.140 -6.395 1.261 1.00 0.00 C ATOM 552 C LEU A 72 2.846 -6.995 0.065 1.00 0.00 C ATOM 553 O LEU A 72 2.879 -8.217 -0.162 1.00 0.00 O ATOM 554 CB LEU A 72 0.989 -5.418 0.846 1.00 0.00 C ATOM 555 CG LEU A 72 1.399 -4.555 -0.348 1.00 0.00 C ATOM 556 CD1 LEU A 72 0.196 -3.965 -1.072 1.00 0.00 C ATOM 557 CD2 LEU A 72 2.241 -3.441 0.182 1.00 0.00 C ATOM 0 H LEU A 72 3.553 -4.850 1.774 1.00 0.00 H new ATOM 0 HA LEU A 72 1.567 -7.066 1.901 1.00 0.00 H new ATOM 0 HB2 LEU A 72 0.096 -5.990 0.595 1.00 0.00 H new ATOM 0 HB3 LEU A 72 0.731 -4.777 1.689 1.00 0.00 H new ATOM 0 HG LEU A 72 1.937 -5.174 -1.066 1.00 0.00 H new ATOM 0 HD11 LEU A 72 0.538 -3.360 -1.912 1.00 0.00 H new ATOM 0 HD12 LEU A 72 -0.439 -4.771 -1.440 1.00 0.00 H new ATOM 0 HD13 LEU A 72 -0.373 -3.341 -0.383 1.00 0.00 H new ATOM 0 HD21 LEU A 72 2.556 -2.799 -0.641 1.00 0.00 H new ATOM 0 HD22 LEU A 72 1.663 -2.856 0.897 1.00 0.00 H new ATOM 0 HD23 LEU A 72 3.120 -3.853 0.677 1.00 0.00 H new ATOM 569 N TYR A 73 3.545 -6.153 -0.639 1.00 0.00 N ATOM 570 CA TYR A 73 4.316 -6.653 -1.764 1.00 0.00 C ATOM 571 C TYR A 73 5.353 -7.681 -1.228 1.00 0.00 C ATOM 572 O TYR A 73 5.869 -8.525 -1.939 1.00 0.00 O ATOM 573 CB TYR A 73 4.940 -5.485 -2.544 1.00 0.00 C ATOM 574 CG TYR A 73 4.241 -4.105 -2.272 1.00 0.00 C ATOM 575 CD1 TYR A 73 2.886 -3.877 -2.632 1.00 0.00 C ATOM 576 CD2 TYR A 73 4.960 -3.029 -1.681 1.00 0.00 C ATOM 577 CE1 TYR A 73 2.281 -2.622 -2.400 1.00 0.00 C ATOM 578 CE2 TYR A 73 4.336 -1.773 -1.462 1.00 0.00 C ATOM 579 CZ TYR A 73 3.006 -1.583 -1.819 1.00 0.00 C ATOM 580 OH TYR A 73 2.409 -0.361 -1.604 1.00 0.00 O ATOM 0 H TYR A 73 3.605 -5.149 -0.472 1.00 0.00 H new ATOM 0 HA TYR A 73 3.681 -7.173 -2.481 1.00 0.00 H new ATOM 0 HB2 TYR A 73 5.995 -5.406 -2.282 1.00 0.00 H new ATOM 0 HB3 TYR A 73 4.891 -5.704 -3.611 1.00 0.00 H new ATOM 0 HD1 TYR A 73 2.313 -4.671 -3.088 1.00 0.00 H new ATOM 0 HD2 TYR A 73 5.992 -3.169 -1.396 1.00 0.00 H new ATOM 0 HE1 TYR A 73 1.248 -2.466 -2.675 1.00 0.00 H new ATOM 0 HE2 TYR A 73 4.896 -0.963 -1.017 1.00 0.00 H new ATOM 0 HH TYR A 73 3.026 0.355 -1.864 1.00 0.00 H new ATOM 590 N VAL A 74 5.572 -7.714 0.060 1.00 0.00 N ATOM 591 CA VAL A 74 6.456 -8.785 0.612 1.00 0.00 C ATOM 592 C VAL A 74 5.552 -9.695 1.435 1.00 0.00 C ATOM 593 O VAL A 74 5.918 -10.784 1.795 1.00 0.00 O ATOM 594 CB VAL A 74 7.643 -8.286 1.451 1.00 0.00 C ATOM 595 CG1 VAL A 74 8.414 -9.497 1.968 1.00 0.00 C ATOM 596 CG2 VAL A 74 8.582 -7.453 0.569 1.00 0.00 C ATOM 0 H VAL A 74 5.187 -7.061 0.742 1.00 0.00 H new ATOM 0 HA VAL A 74 6.935 -9.301 -0.220 1.00 0.00 H new ATOM 0 HB VAL A 74 7.278 -7.677 2.278 1.00 0.00 H new ATOM 0 HG11 VAL A 74 9.261 -9.161 2.566 1.00 0.00 H new ATOM 0 HG12 VAL A 74 7.756 -10.112 2.583 1.00 0.00 H new ATOM 0 HG13 VAL A 74 8.776 -10.085 1.125 1.00 0.00 H new ATOM 0 HG21 VAL A 74 9.423 -7.100 1.165 1.00 0.00 H new ATOM 0 HG22 VAL A 74 8.952 -8.068 -0.251 1.00 0.00 H new ATOM 0 HG23 VAL A 74 8.039 -6.598 0.165 1.00 0.00 H new ATOM 606 N MET A 75 4.314 -9.294 1.636 1.00 0.00 N ATOM 607 CA MET A 75 3.344 -10.202 2.310 1.00 0.00 C ATOM 608 C MET A 75 3.455 -11.438 1.430 1.00 0.00 C ATOM 609 O MET A 75 3.327 -12.565 1.865 1.00 0.00 O ATOM 610 CB MET A 75 1.902 -9.689 2.257 1.00 0.00 C ATOM 611 CG MET A 75 1.460 -9.157 3.622 1.00 0.00 C ATOM 612 SD MET A 75 1.026 -10.546 4.699 1.00 0.00 S ATOM 613 CE MET A 75 2.490 -10.477 5.760 1.00 0.00 C ATOM 0 H MET A 75 3.943 -8.384 1.363 1.00 0.00 H new ATOM 0 HA MET A 75 3.560 -10.333 3.370 1.00 0.00 H new ATOM 0 HB2 MET A 75 1.820 -8.899 1.511 1.00 0.00 H new ATOM 0 HB3 MET A 75 1.237 -10.494 1.943 1.00 0.00 H new ATOM 0 HG2 MET A 75 2.261 -8.570 4.072 1.00 0.00 H new ATOM 0 HG3 MET A 75 0.604 -8.492 3.505 1.00 0.00 H new ATOM 0 HE1 MET A 75 2.860 -11.487 5.936 1.00 0.00 H new ATOM 0 HE2 MET A 75 3.266 -9.887 5.272 1.00 0.00 H new ATOM 0 HE3 MET A 75 2.228 -10.016 6.712 1.00 0.00 H new ATOM 623 N PHE A 76 3.764 -11.181 0.145 1.00 0.00 N ATOM 624 CA PHE A 76 3.978 -12.303 -0.824 1.00 0.00 C ATOM 625 C PHE A 76 5.467 -12.381 -1.169 1.00 0.00 C ATOM 626 O PHE A 76 6.019 -13.457 -1.281 1.00 0.00 O ATOM 627 CB PHE A 76 3.159 -12.117 -2.105 1.00 0.00 C ATOM 628 CG PHE A 76 3.967 -11.460 -3.216 1.00 0.00 C ATOM 629 CD1 PHE A 76 4.375 -10.132 -3.096 1.00 0.00 C ATOM 630 CD2 PHE A 76 4.299 -12.183 -4.370 1.00 0.00 C ATOM 631 CE1 PHE A 76 5.109 -9.518 -4.118 1.00 0.00 C ATOM 632 CE2 PHE A 76 5.034 -11.568 -5.394 1.00 0.00 C ATOM 633 CZ PHE A 76 5.437 -10.235 -5.268 1.00 0.00 C ATOM 0 H PHE A 76 3.871 -10.246 -0.248 1.00 0.00 H new ATOM 0 HA PHE A 76 3.644 -13.229 -0.355 1.00 0.00 H new ATOM 0 HB2 PHE A 76 2.797 -13.087 -2.446 1.00 0.00 H new ATOM 0 HB3 PHE A 76 2.282 -11.508 -1.888 1.00 0.00 H new ATOM 0 HD1 PHE A 76 4.123 -9.572 -2.207 1.00 0.00 H new ATOM 0 HD2 PHE A 76 3.989 -13.213 -4.471 1.00 0.00 H new ATOM 0 HE1 PHE A 76 5.421 -8.489 -4.016 1.00 0.00 H new ATOM 0 HE2 PHE A 76 5.290 -12.126 -6.283 1.00 0.00 H new ATOM 0 HZ PHE A 76 6.000 -9.762 -6.059 1.00 0.00 H new ATOM 643 N ALA A 77 6.150 -11.260 -1.311 1.00 0.00 N ATOM 644 CA ALA A 77 7.609 -11.374 -1.614 1.00 0.00 C ATOM 645 C ALA A 77 8.329 -11.960 -0.383 1.00 0.00 C ATOM 646 O ALA A 77 9.532 -12.135 -0.373 1.00 0.00 O ATOM 647 CB ALA A 77 8.215 -10.016 -1.979 1.00 0.00 C ATOM 0 H ALA A 77 5.776 -10.314 -1.233 1.00 0.00 H new ATOM 0 HA ALA A 77 7.737 -12.031 -2.474 1.00 0.00 H new ATOM 0 HB1 ALA A 77 9.277 -10.137 -2.193 1.00 0.00 H new ATOM 0 HB2 ALA A 77 7.711 -9.617 -2.859 1.00 0.00 H new ATOM 0 HB3 ALA A 77 8.089 -9.326 -1.145 1.00 0.00 H new ATOM 653 N VAL A 78 7.583 -12.262 0.648 1.00 0.00 N ATOM 654 CA VAL A 78 8.160 -12.842 1.896 1.00 0.00 C ATOM 655 C VAL A 78 9.029 -14.051 1.543 1.00 0.00 C ATOM 656 O VAL A 78 9.908 -14.436 2.289 1.00 0.00 O ATOM 657 CB VAL A 78 7.014 -13.284 2.831 1.00 0.00 C ATOM 658 CG1 VAL A 78 6.650 -12.148 3.786 1.00 0.00 C ATOM 659 CG2 VAL A 78 5.784 -13.676 2.003 1.00 0.00 C ATOM 0 H VAL A 78 6.572 -12.127 0.676 1.00 0.00 H new ATOM 0 HA VAL A 78 8.771 -12.093 2.399 1.00 0.00 H new ATOM 0 HB VAL A 78 7.345 -14.146 3.410 1.00 0.00 H new ATOM 0 HG11 VAL A 78 5.841 -12.469 4.442 1.00 0.00 H new ATOM 0 HG12 VAL A 78 7.521 -11.884 4.387 1.00 0.00 H new ATOM 0 HG13 VAL A 78 6.329 -11.279 3.212 1.00 0.00 H new ATOM 0 HG21 VAL A 78 4.980 -13.987 2.670 1.00 0.00 H new ATOM 0 HG22 VAL A 78 5.455 -12.821 1.412 1.00 0.00 H new ATOM 0 HG23 VAL A 78 6.041 -14.500 1.337 1.00 0.00 H new