USER MOD reduce.3.24.130724 H: found=0, std=0, add=350, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 351 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= -7.71! (180deg=-7.78!) USER MOD Set 1.2: A 75 MET CE :methyl -145:sc= -0.358 (180deg=-0.394) USER MOD Single : A 10 TYR OH : rot 172:sc= -1.76! 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 52 GLN : amide:sc= -0.469 X(o=-0.47,f=-0.12) USER MOD Single : A 57 MET CE :methyl -166:sc= -0.109 (180deg=-0.767) 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 -130:sc= -0.0331 USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 9 -0.427 -14.587 2.106 1.00 0.00 N ATOM 2 CA LEU A 9 -1.765 -14.055 1.722 1.00 0.00 C ATOM 3 C LEU A 9 -1.661 -12.553 1.449 1.00 0.00 C ATOM 4 O LEU A 9 -2.514 -11.782 1.846 1.00 0.00 O ATOM 5 CB LEU A 9 -2.757 -14.299 2.862 1.00 0.00 C ATOM 6 CG LEU A 9 -3.193 -15.765 2.857 1.00 0.00 C ATOM 7 CD1 LEU A 9 -3.194 -16.305 4.287 1.00 0.00 C ATOM 8 CD2 LEU A 9 -4.602 -15.874 2.269 1.00 0.00 C ATOM 0 HA LEU A 9 -2.112 -14.563 0.822 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -2.297 -14.049 3.818 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -3.625 -13.650 2.747 1.00 0.00 H new ATOM 0 HG LEU A 9 -2.499 -16.348 2.252 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -3.505 -17.350 4.281 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -2.191 -16.227 4.706 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -3.887 -15.724 4.895 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -4.915 -16.918 2.265 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -5.295 -15.290 2.875 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -4.601 -15.491 1.248 1.00 0.00 H new ATOM 20 N TYR A 10 -0.627 -12.137 0.763 1.00 0.00 N ATOM 21 CA TYR A 10 -0.451 -10.682 0.455 1.00 0.00 C ATOM 22 C TYR A 10 -1.650 -10.144 -0.382 1.00 0.00 C ATOM 23 O TYR A 10 -1.657 -9.016 -0.781 1.00 0.00 O ATOM 24 CB TYR A 10 0.905 -10.498 -0.259 1.00 0.00 C ATOM 25 CG TYR A 10 1.047 -9.145 -0.929 1.00 0.00 C ATOM 26 CD1 TYR A 10 0.403 -7.985 -0.487 1.00 0.00 C ATOM 27 CD2 TYR A 10 1.675 -9.144 -2.155 1.00 0.00 C ATOM 28 CE1 TYR A 10 0.375 -6.881 -1.339 1.00 0.00 C ATOM 29 CE2 TYR A 10 1.697 -8.025 -2.964 1.00 0.00 C ATOM 30 CZ TYR A 10 1.016 -6.898 -2.571 1.00 0.00 C ATOM 31 OH TYR A 10 0.950 -5.808 -3.405 1.00 0.00 O ATOM 0 H TYR A 10 0.108 -12.745 0.400 1.00 0.00 H new ATOM 0 HA TYR A 10 -0.441 -10.095 1.374 1.00 0.00 H new ATOM 0 HB2 TYR A 10 1.710 -10.624 0.465 1.00 0.00 H new ATOM 0 HB3 TYR A 10 1.024 -11.281 -1.007 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -0.060 -7.945 0.488 1.00 0.00 H new ATOM 0 HD2 TYR A 10 2.165 -10.045 -2.494 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -0.157 -5.992 -1.034 1.00 0.00 H new ATOM 0 HE2 TYR A 10 2.244 -8.036 -3.895 1.00 0.00 H new ATOM 0 HH TYR A 10 1.557 -5.939 -4.163 1.00 0.00 H new ATOM 41 N MET A 11 -2.699 -10.909 -0.597 1.00 0.00 N ATOM 42 CA MET A 11 -3.885 -10.346 -1.328 1.00 0.00 C ATOM 43 C MET A 11 -4.721 -9.608 -0.268 1.00 0.00 C ATOM 44 O MET A 11 -4.761 -8.371 -0.189 1.00 0.00 O ATOM 45 CB MET A 11 -4.706 -11.483 -1.942 1.00 0.00 C ATOM 46 CG MET A 11 -4.281 -11.692 -3.396 1.00 0.00 C ATOM 47 SD MET A 11 -3.033 -13.002 -3.478 1.00 0.00 S ATOM 48 CE MET A 11 -3.729 -13.890 -4.893 1.00 0.00 C ATOM 0 H MET A 11 -2.786 -11.882 -0.304 1.00 0.00 H new ATOM 0 HA MET A 11 -3.582 -9.680 -2.136 1.00 0.00 H new ATOM 0 HB2 MET A 11 -4.558 -12.401 -1.373 1.00 0.00 H new ATOM 0 HB3 MET A 11 -5.769 -11.246 -1.893 1.00 0.00 H new ATOM 0 HG2 MET A 11 -5.145 -11.960 -4.004 1.00 0.00 H new ATOM 0 HG3 MET A 11 -3.878 -10.765 -3.805 1.00 0.00 H new ATOM 0 HE1 MET A 11 -3.105 -14.754 -5.123 1.00 0.00 H new ATOM 0 HE2 MET A 11 -4.738 -14.225 -4.652 1.00 0.00 H new ATOM 0 HE3 MET A 11 -3.763 -13.227 -5.758 1.00 0.00 H new ATOM 58 N ALA A 12 -5.307 -10.353 0.628 1.00 0.00 N ATOM 59 CA ALA A 12 -6.024 -9.696 1.737 1.00 0.00 C ATOM 60 C ALA A 12 -4.934 -8.941 2.483 1.00 0.00 C ATOM 61 O ALA A 12 -5.105 -7.821 2.957 1.00 0.00 O ATOM 62 CB ALA A 12 -6.668 -10.742 2.649 1.00 0.00 C ATOM 0 H ALA A 12 -5.317 -11.373 0.635 1.00 0.00 H new ATOM 0 HA ALA A 12 -6.828 -9.045 1.393 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -7.193 -10.242 3.462 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -7.375 -11.340 2.074 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -5.895 -11.391 3.061 1.00 0.00 H new ATOM 68 N ALA A 13 -3.760 -9.525 2.532 1.00 0.00 N ATOM 69 CA ALA A 13 -2.660 -8.795 3.181 1.00 0.00 C ATOM 70 C ALA A 13 -2.326 -7.619 2.251 1.00 0.00 C ATOM 71 O ALA A 13 -1.880 -6.544 2.671 1.00 0.00 O ATOM 72 CB ALA A 13 -1.427 -9.664 3.423 1.00 0.00 C ATOM 0 H ALA A 13 -3.533 -10.447 2.159 1.00 0.00 H new ATOM 0 HA ALA A 13 -2.969 -8.461 4.172 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -0.651 -9.069 3.904 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -1.693 -10.502 4.067 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -1.056 -10.042 2.471 1.00 0.00 H new ATOM 78 N ALA A 14 -2.614 -7.790 0.984 1.00 0.00 N ATOM 79 CA ALA A 14 -2.409 -6.668 0.039 1.00 0.00 C ATOM 80 C ALA A 14 -3.159 -5.537 0.664 1.00 0.00 C ATOM 81 O ALA A 14 -2.640 -4.456 0.850 1.00 0.00 O ATOM 82 CB ALA A 14 -2.980 -6.948 -1.356 1.00 0.00 C ATOM 0 H ALA A 14 -2.978 -8.650 0.574 1.00 0.00 H new ATOM 0 HA ALA A 14 -1.347 -6.476 -0.115 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -2.799 -6.089 -2.002 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -2.495 -7.828 -1.778 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -4.053 -7.126 -1.281 1.00 0.00 H new ATOM 88 N VAL A 15 -4.360 -5.820 1.088 1.00 0.00 N ATOM 89 CA VAL A 15 -5.107 -4.769 1.811 1.00 0.00 C ATOM 90 C VAL A 15 -4.268 -4.455 3.056 1.00 0.00 C ATOM 91 O VAL A 15 -4.010 -3.319 3.393 1.00 0.00 O ATOM 92 CB VAL A 15 -6.494 -5.285 2.213 1.00 0.00 C ATOM 93 CG1 VAL A 15 -7.099 -4.376 3.284 1.00 0.00 C ATOM 94 CG2 VAL A 15 -7.408 -5.291 0.983 1.00 0.00 C ATOM 0 H VAL A 15 -4.841 -6.711 0.967 1.00 0.00 H new ATOM 0 HA VAL A 15 -5.263 -3.883 1.196 1.00 0.00 H new ATOM 0 HB VAL A 15 -6.399 -6.295 2.610 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -8.084 -4.749 3.564 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -6.452 -4.366 4.161 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -7.193 -3.364 2.891 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -8.395 -5.657 1.265 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -7.496 -4.278 0.590 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -6.984 -5.942 0.218 1.00 0.00 H new ATOM 104 N MET A 16 -3.787 -5.472 3.719 1.00 0.00 N ATOM 105 CA MET A 16 -2.923 -5.240 4.921 1.00 0.00 C ATOM 106 C MET A 16 -1.861 -4.166 4.611 1.00 0.00 C ATOM 107 O MET A 16 -2.069 -2.947 4.788 1.00 0.00 O ATOM 108 CB MET A 16 -2.263 -6.610 5.298 1.00 0.00 C ATOM 109 CG MET A 16 -0.893 -6.540 6.005 1.00 0.00 C ATOM 110 SD MET A 16 -0.854 -5.174 7.195 1.00 0.00 S ATOM 111 CE MET A 16 -0.698 -6.182 8.691 1.00 0.00 C ATOM 0 H MET A 16 -3.952 -6.451 3.485 1.00 0.00 H new ATOM 0 HA MET A 16 -3.511 -4.873 5.762 1.00 0.00 H new ATOM 0 HB2 MET A 16 -2.952 -7.156 5.942 1.00 0.00 H new ATOM 0 HB3 MET A 16 -2.147 -7.196 4.386 1.00 0.00 H new ATOM 0 HG2 MET A 16 -0.695 -7.481 6.518 1.00 0.00 H new ATOM 0 HG3 MET A 16 -0.103 -6.407 5.266 1.00 0.00 H new ATOM 0 HE1 MET A 16 -0.655 -5.532 9.565 1.00 0.00 H new ATOM 0 HE2 MET A 16 -1.559 -6.846 8.774 1.00 0.00 H new ATOM 0 HE3 MET A 16 0.214 -6.776 8.636 1.00 0.00 H new ATOM 121 N MET A 17 -0.729 -4.626 4.167 1.00 0.00 N ATOM 122 CA MET A 17 0.429 -3.735 3.888 1.00 0.00 C ATOM 123 C MET A 17 0.130 -2.767 2.734 1.00 0.00 C ATOM 124 O MET A 17 0.731 -1.719 2.606 1.00 0.00 O ATOM 125 CB MET A 17 1.592 -4.662 3.527 1.00 0.00 C ATOM 126 CG MET A 17 2.593 -4.769 4.675 1.00 0.00 C ATOM 127 SD MET A 17 1.982 -5.830 6.006 1.00 0.00 S ATOM 128 CE MET A 17 3.347 -7.016 6.002 1.00 0.00 C ATOM 0 H MET A 17 -0.552 -5.613 3.980 1.00 0.00 H new ATOM 0 HA MET A 17 0.660 -3.114 4.753 1.00 0.00 H new ATOM 0 HB2 MET A 17 1.208 -5.653 3.283 1.00 0.00 H new ATOM 0 HB3 MET A 17 2.096 -4.287 2.636 1.00 0.00 H new ATOM 0 HG2 MET A 17 3.536 -5.165 4.299 1.00 0.00 H new ATOM 0 HG3 MET A 17 2.800 -3.774 5.070 1.00 0.00 H new ATOM 0 HE1 MET A 17 3.189 -7.755 6.788 1.00 0.00 H new ATOM 0 HE2 MET A 17 3.390 -7.518 5.035 1.00 0.00 H new ATOM 0 HE3 MET A 17 4.285 -6.491 6.181 1.00 0.00 H new ATOM 138 N GLY A 18 -0.795 -3.137 1.917 1.00 0.00 N ATOM 139 CA GLY A 18 -1.209 -2.330 0.750 1.00 0.00 C ATOM 140 C GLY A 18 -2.354 -1.418 1.189 1.00 0.00 C ATOM 141 O GLY A 18 -2.178 -0.243 1.273 1.00 0.00 O ATOM 0 H GLY A 18 -1.309 -4.012 2.014 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -0.372 -1.739 0.379 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -1.529 -2.977 -0.067 1.00 0.00 H new ATOM 145 N LEU A 19 -3.541 -1.913 1.490 1.00 0.00 N ATOM 146 CA LEU A 19 -4.599 -0.944 1.938 1.00 0.00 C ATOM 147 C LEU A 19 -3.864 0.116 2.737 1.00 0.00 C ATOM 148 O LEU A 19 -3.934 1.305 2.444 1.00 0.00 O ATOM 149 CB LEU A 19 -5.642 -1.618 2.816 1.00 0.00 C ATOM 150 CG LEU A 19 -6.975 -0.878 2.696 1.00 0.00 C ATOM 151 CD1 LEU A 19 -7.757 -1.425 1.500 1.00 0.00 C ATOM 152 CD2 LEU A 19 -7.790 -1.085 3.976 1.00 0.00 C ATOM 0 H LEU A 19 -3.812 -2.895 1.448 1.00 0.00 H new ATOM 0 HA LEU A 19 -5.133 -0.531 1.082 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -5.765 -2.659 2.517 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -5.310 -1.622 3.854 1.00 0.00 H new ATOM 0 HG LEU A 19 -6.788 0.186 2.552 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -8.707 -0.898 1.415 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -7.177 -1.279 0.589 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -7.944 -2.489 1.644 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -8.740 -0.558 3.891 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -7.977 -2.149 4.120 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -7.234 -0.695 4.829 1.00 0.00 H new ATOM 164 N ALA A 20 -3.028 -0.331 3.659 1.00 0.00 N ATOM 165 CA ALA A 20 -2.192 0.652 4.374 1.00 0.00 C ATOM 166 C ALA A 20 -1.264 1.296 3.327 1.00 0.00 C ATOM 167 O ALA A 20 -1.218 2.505 3.164 1.00 0.00 O ATOM 168 CB ALA A 20 -1.358 -0.052 5.446 1.00 0.00 C ATOM 0 H ALA A 20 -2.903 -1.307 3.928 1.00 0.00 H new ATOM 0 HA ALA A 20 -2.809 1.404 4.866 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -0.744 0.681 5.969 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -2.021 -0.544 6.158 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -0.714 -0.796 4.976 1.00 0.00 H new ATOM 174 N ALA A 21 -0.552 0.491 2.575 1.00 0.00 N ATOM 175 CA ALA A 21 0.340 1.079 1.529 1.00 0.00 C ATOM 176 C ALA A 21 -0.410 1.572 0.306 1.00 0.00 C ATOM 177 O ALA A 21 -0.344 2.721 -0.007 1.00 0.00 O ATOM 178 CB ALA A 21 1.393 0.182 1.132 1.00 0.00 C ATOM 0 H ALA A 21 -0.549 -0.527 2.638 1.00 0.00 H new ATOM 0 HA ALA A 21 0.791 1.947 2.009 1.00 0.00 H new ATOM 0 HB1 ALA A 21 2.010 0.660 0.371 1.00 0.00 H new ATOM 0 HB2 ALA A 21 2.009 -0.062 1.998 1.00 0.00 H new ATOM 0 HB3 ALA A 21 0.959 -0.732 0.726 1.00 0.00 H new ATOM 184 N ILE A 22 -1.111 0.745 -0.414 1.00 0.00 N ATOM 185 CA ILE A 22 -1.857 1.285 -1.568 1.00 0.00 C ATOM 186 C ILE A 22 -2.660 2.472 -1.025 1.00 0.00 C ATOM 187 O ILE A 22 -2.923 3.436 -1.717 1.00 0.00 O ATOM 188 CB ILE A 22 -2.808 0.230 -2.140 1.00 0.00 C ATOM 189 CG1 ILE A 22 -2.155 -1.154 -2.090 1.00 0.00 C ATOM 190 CG2 ILE A 22 -3.139 0.579 -3.593 1.00 0.00 C ATOM 191 CD1 ILE A 22 -0.642 -1.038 -2.309 1.00 0.00 C ATOM 0 H ILE A 22 -1.196 -0.259 -0.255 1.00 0.00 H new ATOM 0 HA ILE A 22 -1.183 1.580 -2.372 1.00 0.00 H new ATOM 0 HB ILE A 22 -3.720 0.216 -1.544 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -2.355 -1.623 -1.127 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -2.591 -1.797 -2.854 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -3.816 -0.171 -4.002 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -3.616 1.558 -3.632 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -2.221 0.598 -4.181 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -0.192 -2.030 -2.271 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -0.449 -0.589 -3.283 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -0.208 -0.412 -1.529 1.00 0.00 H new ATOM 203 N GLY A 23 -2.984 2.428 0.261 1.00 0.00 N ATOM 204 CA GLY A 23 -3.680 3.583 0.888 1.00 0.00 C ATOM 205 C GLY A 23 -2.660 4.695 0.878 1.00 0.00 C ATOM 206 O GLY A 23 -2.918 5.829 0.523 1.00 0.00 O ATOM 0 H GLY A 23 -2.792 1.644 0.885 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -4.573 3.859 0.327 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -4.001 3.349 1.903 1.00 0.00 H new ATOM 210 N ALA A 24 -1.472 4.314 1.210 1.00 0.00 N ATOM 211 CA ALA A 24 -0.322 5.237 1.193 1.00 0.00 C ATOM 212 C ALA A 24 0.327 5.214 -0.179 1.00 0.00 C ATOM 213 O ALA A 24 1.448 5.647 -0.365 1.00 0.00 O ATOM 214 CB ALA A 24 0.664 4.739 2.199 1.00 0.00 C ATOM 0 H ALA A 24 -1.243 3.364 1.504 1.00 0.00 H new ATOM 0 HA ALA A 24 -0.643 6.253 1.421 1.00 0.00 H new ATOM 0 HB1 ALA A 24 1.532 5.398 2.215 1.00 0.00 H new ATOM 0 HB2 ALA A 24 0.201 4.724 3.186 1.00 0.00 H new ATOM 0 HB3 ALA A 24 0.980 3.731 1.931 1.00 0.00 H new ATOM 220 N ALA A 25 -0.359 4.685 -1.132 1.00 0.00 N ATOM 221 CA ALA A 25 0.209 4.594 -2.499 1.00 0.00 C ATOM 222 C ALA A 25 -0.908 4.308 -3.505 1.00 0.00 C ATOM 223 O ALA A 25 -0.737 3.549 -4.438 1.00 0.00 O ATOM 224 CB ALA A 25 1.238 3.458 -2.533 1.00 0.00 C ATOM 0 H ALA A 25 -1.300 4.305 -1.028 1.00 0.00 H new ATOM 0 HA ALA A 25 0.689 5.536 -2.762 1.00 0.00 H new ATOM 0 HB1 ALA A 25 1.663 3.382 -3.534 1.00 0.00 H new ATOM 0 HB2 ALA A 25 2.033 3.665 -1.817 1.00 0.00 H new ATOM 0 HB3 ALA A 25 0.751 2.518 -2.273 1.00 0.00 H new ATOM 230 N ILE A 26 -2.050 4.912 -3.323 1.00 0.00 N ATOM 231 CA ILE A 26 -3.175 4.676 -4.271 1.00 0.00 C ATOM 232 C ILE A 26 -2.977 5.529 -5.524 1.00 0.00 C ATOM 233 O ILE A 26 -2.116 6.393 -5.500 1.00 0.00 O ATOM 234 CB ILE A 26 -4.496 5.060 -3.598 1.00 0.00 C ATOM 235 CG1 ILE A 26 -5.663 4.593 -4.469 1.00 0.00 C ATOM 236 CG2 ILE A 26 -4.560 6.578 -3.430 1.00 0.00 C ATOM 237 CD1 ILE A 26 -6.966 4.684 -3.672 1.00 0.00 C ATOM 0 H ILE A 26 -2.253 5.558 -2.560 1.00 0.00 H new ATOM 0 HA ILE A 26 -3.199 3.623 -4.550 1.00 0.00 H new ATOM 0 HB ILE A 26 -4.559 4.584 -2.619 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -5.730 5.209 -5.366 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -5.497 3.567 -4.798 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -5.500 6.852 -2.951 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -3.727 6.911 -2.811 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -4.499 7.055 -4.408 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -7.797 4.351 -4.294 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -6.897 4.050 -2.788 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -7.134 5.716 -3.365 1.00 0.00 H new ATOM 249 N GLN A 52 4.708 14.507 6.292 1.00 0.00 N ATOM 250 CA GLN A 52 3.737 13.549 5.694 1.00 0.00 C ATOM 251 C GLN A 52 3.650 13.784 4.186 1.00 0.00 C ATOM 252 O GLN A 52 2.672 13.437 3.539 1.00 0.00 O ATOM 253 CB GLN A 52 2.359 13.758 6.323 1.00 0.00 C ATOM 254 CG GLN A 52 2.430 13.462 7.823 1.00 0.00 C ATOM 255 CD GLN A 52 2.336 14.770 8.607 1.00 0.00 C ATOM 256 OE1 GLN A 52 1.835 14.795 9.714 1.00 0.00 O ATOM 257 NE2 GLN A 52 2.803 15.869 8.080 1.00 0.00 N ATOM 0 HA GLN A 52 4.071 12.529 5.884 1.00 0.00 H new ATOM 0 HB2 GLN A 52 2.025 14.783 6.160 1.00 0.00 H new ATOM 0 HB3 GLN A 52 1.628 13.105 5.847 1.00 0.00 H new ATOM 0 HG2 GLN A 52 1.618 12.794 8.111 1.00 0.00 H new ATOM 0 HG3 GLN A 52 3.363 12.950 8.060 1.00 0.00 H new ATOM 0 HE21 GLN A 52 3.224 15.850 7.151 1.00 0.00 H new ATOM 0 HE22 GLN A 52 2.747 16.746 8.597 1.00 0.00 H new ATOM 265 N PHE A 53 4.658 14.369 3.603 1.00 0.00 N ATOM 266 CA PHE A 53 4.590 14.603 2.143 1.00 0.00 C ATOM 267 C PHE A 53 4.490 13.256 1.429 1.00 0.00 C ATOM 268 O PHE A 53 3.685 12.424 1.790 1.00 0.00 O ATOM 269 CB PHE A 53 5.806 15.383 1.647 1.00 0.00 C ATOM 270 CG PHE A 53 5.464 15.957 0.292 1.00 0.00 C ATOM 271 CD1 PHE A 53 4.242 16.618 0.109 1.00 0.00 C ATOM 272 CD2 PHE A 53 6.343 15.804 -0.786 1.00 0.00 C ATOM 273 CE1 PHE A 53 3.901 17.128 -1.148 1.00 0.00 C ATOM 274 CE2 PHE A 53 6.003 16.312 -2.046 1.00 0.00 C ATOM 275 CZ PHE A 53 4.782 16.976 -2.228 1.00 0.00 C ATOM 0 H PHE A 53 5.509 14.688 4.067 1.00 0.00 H new ATOM 0 HA PHE A 53 3.708 15.204 1.922 1.00 0.00 H new ATOM 0 HB2 PHE A 53 6.060 16.179 2.346 1.00 0.00 H new ATOM 0 HB3 PHE A 53 6.676 14.730 1.577 1.00 0.00 H new ATOM 0 HD1 PHE A 53 3.562 16.734 0.940 1.00 0.00 H new ATOM 0 HD2 PHE A 53 7.284 15.294 -0.646 1.00 0.00 H new ATOM 0 HE1 PHE A 53 2.959 17.639 -1.287 1.00 0.00 H new ATOM 0 HE2 PHE A 53 6.682 16.192 -2.878 1.00 0.00 H new ATOM 0 HZ PHE A 53 4.520 17.370 -3.199 1.00 0.00 H new ATOM 285 N PHE A 54 5.261 13.024 0.402 1.00 0.00 N ATOM 286 CA PHE A 54 5.132 11.731 -0.318 1.00 0.00 C ATOM 287 C PHE A 54 3.640 11.506 -0.568 1.00 0.00 C ATOM 288 O PHE A 54 3.175 10.393 -0.702 1.00 0.00 O ATOM 289 CB PHE A 54 5.703 10.600 0.538 1.00 0.00 C ATOM 290 CG PHE A 54 7.183 10.464 0.271 1.00 0.00 C ATOM 291 CD1 PHE A 54 7.942 11.593 -0.058 1.00 0.00 C ATOM 292 CD2 PHE A 54 7.797 9.208 0.351 1.00 0.00 C ATOM 293 CE1 PHE A 54 9.314 11.468 -0.307 1.00 0.00 C ATOM 294 CE2 PHE A 54 9.167 9.082 0.103 1.00 0.00 C ATOM 295 CZ PHE A 54 9.928 10.212 -0.227 1.00 0.00 C ATOM 0 H PHE A 54 5.965 13.665 0.036 1.00 0.00 H new ATOM 0 HA PHE A 54 5.682 11.749 -1.259 1.00 0.00 H new ATOM 0 HB2 PHE A 54 5.531 10.807 1.594 1.00 0.00 H new ATOM 0 HB3 PHE A 54 5.194 9.664 0.309 1.00 0.00 H new ATOM 0 HD1 PHE A 54 7.469 12.562 -0.120 1.00 0.00 H new ATOM 0 HD2 PHE A 54 7.212 8.336 0.604 1.00 0.00 H new ATOM 0 HE1 PHE A 54 9.899 12.340 -0.561 1.00 0.00 H new ATOM 0 HE2 PHE A 54 9.640 8.113 0.166 1.00 0.00 H new ATOM 0 HZ PHE A 54 10.986 10.114 -0.419 1.00 0.00 H new ATOM 305 N ILE A 55 2.901 12.592 -0.618 1.00 0.00 N ATOM 306 CA ILE A 55 1.432 12.531 -0.848 1.00 0.00 C ATOM 307 C ILE A 55 0.673 12.366 0.482 1.00 0.00 C ATOM 308 O ILE A 55 -0.288 11.624 0.549 1.00 0.00 O ATOM 309 CB ILE A 55 1.091 11.365 -1.780 1.00 0.00 C ATOM 310 CG1 ILE A 55 2.078 11.343 -2.952 1.00 0.00 C ATOM 311 CG2 ILE A 55 -0.330 11.542 -2.317 1.00 0.00 C ATOM 312 CD1 ILE A 55 2.591 9.916 -3.160 1.00 0.00 C ATOM 0 H ILE A 55 3.270 13.536 -0.506 1.00 0.00 H new ATOM 0 HA ILE A 55 1.124 13.468 -1.312 1.00 0.00 H new ATOM 0 HB ILE A 55 1.159 10.427 -1.229 1.00 0.00 H new ATOM 0 HG12 ILE A 55 1.591 11.701 -3.859 1.00 0.00 H new ATOM 0 HG13 ILE A 55 2.912 12.015 -2.752 1.00 0.00 H new ATOM 0 HG21 ILE A 55 -0.574 10.713 -2.981 1.00 0.00 H new ATOM 0 HG22 ILE A 55 -1.034 11.560 -1.485 1.00 0.00 H new ATOM 0 HG23 ILE A 55 -0.396 12.480 -2.869 1.00 0.00 H new ATOM 0 HD11 ILE A 55 3.293 9.900 -3.994 1.00 0.00 H new ATOM 0 HD12 ILE A 55 3.094 9.575 -2.255 1.00 0.00 H new ATOM 0 HD13 ILE A 55 1.752 9.256 -3.380 1.00 0.00 H new ATOM 324 N VAL A 56 1.057 13.064 1.533 1.00 0.00 N ATOM 325 CA VAL A 56 0.293 12.931 2.813 1.00 0.00 C ATOM 326 C VAL A 56 0.373 11.494 3.334 1.00 0.00 C ATOM 327 O VAL A 56 -0.535 11.015 3.990 1.00 0.00 O ATOM 328 CB VAL A 56 -1.172 13.293 2.566 1.00 0.00 C ATOM 329 CG1 VAL A 56 -1.964 13.132 3.865 1.00 0.00 C ATOM 330 CG2 VAL A 56 -1.265 14.745 2.089 1.00 0.00 C ATOM 0 H VAL A 56 1.850 13.705 1.557 1.00 0.00 H new ATOM 0 HA VAL A 56 0.726 13.603 3.554 1.00 0.00 H new ATOM 0 HB VAL A 56 -1.586 12.632 1.804 1.00 0.00 H new ATOM 0 HG11 VAL A 56 -3.008 13.390 3.689 1.00 0.00 H new ATOM 0 HG12 VAL A 56 -1.898 12.099 4.206 1.00 0.00 H new ATOM 0 HG13 VAL A 56 -1.551 13.792 4.627 1.00 0.00 H new ATOM 0 HG21 VAL A 56 -2.309 15.004 1.913 1.00 0.00 H new ATOM 0 HG22 VAL A 56 -0.851 15.405 2.851 1.00 0.00 H new ATOM 0 HG23 VAL A 56 -0.701 14.861 1.163 1.00 0.00 H new ATOM 340 N MET A 57 1.442 10.796 3.051 1.00 0.00 N ATOM 341 CA MET A 57 1.536 9.394 3.549 1.00 0.00 C ATOM 342 C MET A 57 1.907 9.399 5.022 1.00 0.00 C ATOM 343 O MET A 57 1.346 8.664 5.812 1.00 0.00 O ATOM 344 CB MET A 57 2.582 8.600 2.771 1.00 0.00 C ATOM 345 CG MET A 57 3.767 9.498 2.422 1.00 0.00 C ATOM 346 SD MET A 57 5.307 8.580 2.684 1.00 0.00 S ATOM 347 CE MET A 57 5.645 9.181 4.361 1.00 0.00 C ATOM 0 H MET A 57 2.239 11.128 2.508 1.00 0.00 H new ATOM 0 HA MET A 57 0.565 8.919 3.408 1.00 0.00 H new ATOM 0 HB2 MET A 57 2.921 7.751 3.364 1.00 0.00 H new ATOM 0 HB3 MET A 57 2.140 8.196 1.860 1.00 0.00 H new ATOM 0 HG2 MET A 57 3.697 9.826 1.385 1.00 0.00 H new ATOM 0 HG3 MET A 57 3.754 10.395 3.042 1.00 0.00 H new ATOM 0 HE1 MET A 57 6.673 8.941 4.633 1.00 0.00 H new ATOM 0 HE2 MET A 57 5.503 10.261 4.396 1.00 0.00 H new ATOM 0 HE3 MET A 57 4.963 8.702 5.063 1.00 0.00 H new ATOM 357 N GLY A 58 2.815 10.234 5.420 1.00 0.00 N ATOM 358 CA GLY A 58 3.149 10.278 6.860 1.00 0.00 C ATOM 359 C GLY A 58 1.840 10.536 7.604 1.00 0.00 C ATOM 360 O GLY A 58 1.689 10.225 8.769 1.00 0.00 O ATOM 0 H GLY A 58 3.333 10.878 4.822 1.00 0.00 H new ATOM 0 HA2 GLY A 58 3.599 9.339 7.182 1.00 0.00 H new ATOM 0 HA3 GLY A 58 3.873 11.066 7.066 1.00 0.00 H new ATOM 364 N LEU A 59 0.883 11.096 6.906 1.00 0.00 N ATOM 365 CA LEU A 59 -0.446 11.382 7.505 1.00 0.00 C ATOM 366 C LEU A 59 -1.432 10.302 7.056 1.00 0.00 C ATOM 367 O LEU A 59 -2.445 10.068 7.684 1.00 0.00 O ATOM 368 CB LEU A 59 -0.931 12.732 6.982 1.00 0.00 C ATOM 369 CG LEU A 59 -1.293 13.641 8.158 1.00 0.00 C ATOM 370 CD1 LEU A 59 -1.247 15.102 7.708 1.00 0.00 C ATOM 371 CD2 LEU A 59 -2.705 13.304 8.644 1.00 0.00 C ATOM 0 H LEU A 59 0.974 11.370 5.928 1.00 0.00 H new ATOM 0 HA LEU A 59 -0.375 11.397 8.593 1.00 0.00 H new ATOM 0 HB2 LEU A 59 -0.155 13.198 6.375 1.00 0.00 H new ATOM 0 HB3 LEU A 59 -1.799 12.593 6.337 1.00 0.00 H new ATOM 0 HG LEU A 59 -0.580 13.488 8.968 1.00 0.00 H new ATOM 0 HD11 LEU A 59 -1.505 15.749 8.546 1.00 0.00 H new ATOM 0 HD12 LEU A 59 -0.243 15.344 7.359 1.00 0.00 H new ATOM 0 HD13 LEU A 59 -1.960 15.256 6.898 1.00 0.00 H new ATOM 0 HD21 LEU A 59 -2.965 13.950 9.482 1.00 0.00 H new ATOM 0 HD22 LEU A 59 -3.416 13.458 7.832 1.00 0.00 H new ATOM 0 HD23 LEU A 59 -2.741 12.263 8.964 1.00 0.00 H new ATOM 383 N VAL A 60 -1.131 9.640 5.972 1.00 0.00 N ATOM 384 CA VAL A 60 -2.034 8.566 5.469 1.00 0.00 C ATOM 385 C VAL A 60 -1.459 7.205 5.870 1.00 0.00 C ATOM 386 O VAL A 60 -1.879 6.602 6.839 1.00 0.00 O ATOM 387 CB VAL A 60 -2.138 8.674 3.935 1.00 0.00 C ATOM 388 CG1 VAL A 60 -2.372 7.295 3.305 1.00 0.00 C ATOM 389 CG2 VAL A 60 -3.301 9.599 3.573 1.00 0.00 C ATOM 0 H VAL A 60 -0.294 9.798 5.411 1.00 0.00 H new ATOM 0 HA VAL A 60 -3.029 8.673 5.900 1.00 0.00 H new ATOM 0 HB VAL A 60 -1.202 9.077 3.550 1.00 0.00 H new ATOM 0 HG11 VAL A 60 -2.442 7.397 2.222 1.00 0.00 H new ATOM 0 HG12 VAL A 60 -1.541 6.635 3.554 1.00 0.00 H new ATOM 0 HG13 VAL A 60 -3.300 6.872 3.690 1.00 0.00 H new ATOM 0 HG21 VAL A 60 -3.379 9.679 2.489 1.00 0.00 H new ATOM 0 HG22 VAL A 60 -4.229 9.191 3.974 1.00 0.00 H new ATOM 0 HG23 VAL A 60 -3.126 10.587 3.998 1.00 0.00 H new ATOM 399 N ASP A 61 -0.510 6.714 5.125 1.00 0.00 N ATOM 400 CA ASP A 61 0.092 5.401 5.437 1.00 0.00 C ATOM 401 C ASP A 61 1.454 5.366 4.777 1.00 0.00 C ATOM 402 O ASP A 61 2.166 6.349 4.728 1.00 0.00 O ATOM 403 CB ASP A 61 -0.819 4.288 4.856 1.00 0.00 C ATOM 404 CG ASP A 61 -2.095 4.184 5.694 1.00 0.00 C ATOM 405 OD1 ASP A 61 -2.019 3.643 6.786 1.00 0.00 O ATOM 406 OD2 ASP A 61 -3.125 4.646 5.231 1.00 0.00 O ATOM 0 H ASP A 61 -0.124 7.178 4.303 1.00 0.00 H new ATOM 0 HA ASP A 61 0.192 5.245 6.511 1.00 0.00 H new ATOM 0 HB2 ASP A 61 -1.069 4.513 3.819 1.00 0.00 H new ATOM 0 HB3 ASP A 61 -0.292 3.334 4.857 1.00 0.00 H new ATOM 411 N ALA A 62 1.794 4.248 4.229 1.00 0.00 N ATOM 412 CA ALA A 62 3.048 4.066 3.502 1.00 0.00 C ATOM 413 C ALA A 62 4.111 3.734 4.465 1.00 0.00 C ATOM 414 O ALA A 62 4.929 2.890 4.208 1.00 0.00 O ATOM 415 CB ALA A 62 3.392 5.208 2.593 1.00 0.00 C ATOM 0 H ALA A 62 1.214 3.410 4.263 1.00 0.00 H new ATOM 0 HA ALA A 62 2.930 3.230 2.812 1.00 0.00 H new ATOM 0 HB1 ALA A 62 4.335 5.000 2.088 1.00 0.00 H new ATOM 0 HB2 ALA A 62 2.603 5.333 1.851 1.00 0.00 H new ATOM 0 HB3 ALA A 62 3.488 6.123 3.178 1.00 0.00 H new ATOM 421 N ILE A 63 3.998 4.244 5.643 1.00 0.00 N ATOM 422 CA ILE A 63 4.863 3.778 6.718 1.00 0.00 C ATOM 423 C ILE A 63 5.025 2.281 6.377 1.00 0.00 C ATOM 424 O ILE A 63 6.138 1.765 6.127 1.00 0.00 O ATOM 425 CB ILE A 63 4.003 4.034 7.940 1.00 0.00 C ATOM 426 CG1 ILE A 63 4.463 5.322 8.625 1.00 0.00 C ATOM 427 CG2 ILE A 63 4.081 2.867 8.937 1.00 0.00 C ATOM 428 CD1 ILE A 63 3.244 6.090 9.136 1.00 0.00 C ATOM 0 H ILE A 63 3.333 4.972 5.903 1.00 0.00 H new ATOM 0 HA ILE A 63 5.847 4.226 6.860 1.00 0.00 H new ATOM 0 HB ILE A 63 2.968 4.131 7.613 1.00 0.00 H new ATOM 0 HG12 ILE A 63 5.132 5.087 9.453 1.00 0.00 H new ATOM 0 HG13 ILE A 63 5.027 5.938 7.924 1.00 0.00 H new ATOM 0 HG21 ILE A 63 3.453 3.084 9.801 1.00 0.00 H new ATOM 0 HG22 ILE A 63 3.733 1.953 8.455 1.00 0.00 H new ATOM 0 HG23 ILE A 63 5.113 2.735 9.263 1.00 0.00 H new ATOM 0 HD11 ILE A 63 3.571 7.008 9.624 1.00 0.00 H new ATOM 0 HD12 ILE A 63 2.592 6.337 8.298 1.00 0.00 H new ATOM 0 HD13 ILE A 63 2.699 5.473 9.850 1.00 0.00 H new ATOM 440 N PRO A 64 3.858 1.675 6.120 1.00 0.00 N ATOM 441 CA PRO A 64 3.833 0.350 5.569 1.00 0.00 C ATOM 442 C PRO A 64 4.365 0.499 4.160 1.00 0.00 C ATOM 443 O PRO A 64 5.561 0.461 3.985 1.00 0.00 O ATOM 444 CB PRO A 64 2.360 -0.066 5.568 1.00 0.00 C ATOM 445 CG PRO A 64 1.579 1.247 5.589 1.00 0.00 C ATOM 446 CD PRO A 64 2.487 2.233 6.345 1.00 0.00 C ATOM 0 HA PRO A 64 4.420 -0.392 6.111 1.00 0.00 H new ATOM 0 HB2 PRO A 64 2.117 -0.656 4.684 1.00 0.00 H new ATOM 0 HB3 PRO A 64 2.123 -0.680 6.436 1.00 0.00 H new ATOM 0 HG2 PRO A 64 1.369 1.598 4.579 1.00 0.00 H new ATOM 0 HG3 PRO A 64 0.619 1.128 6.092 1.00 0.00 H new ATOM 0 HD2 PRO A 64 2.395 3.246 5.954 1.00 0.00 H new ATOM 0 HD3 PRO A 64 2.239 2.277 7.405 1.00 0.00 H new ATOM 454 N MET A 65 3.486 0.698 3.169 1.00 0.00 N ATOM 455 CA MET A 65 3.903 0.879 1.708 1.00 0.00 C ATOM 456 C MET A 65 5.364 0.657 1.569 1.00 0.00 C ATOM 457 O MET A 65 5.866 -0.331 1.081 1.00 0.00 O ATOM 458 CB MET A 65 3.509 2.307 1.237 1.00 0.00 C ATOM 459 CG MET A 65 3.393 2.457 -0.289 1.00 0.00 C ATOM 460 SD MET A 65 4.657 1.486 -1.145 1.00 0.00 S ATOM 461 CE MET A 65 5.217 2.788 -2.273 1.00 0.00 C ATOM 0 H MET A 65 2.478 0.743 3.317 1.00 0.00 H new ATOM 0 HA MET A 65 3.389 0.149 1.082 1.00 0.00 H new ATOM 0 HB2 MET A 65 2.556 2.577 1.691 1.00 0.00 H new ATOM 0 HB3 MET A 65 4.250 3.016 1.605 1.00 0.00 H new ATOM 0 HG2 MET A 65 2.403 2.136 -0.614 1.00 0.00 H new ATOM 0 HG3 MET A 65 3.492 3.508 -0.562 1.00 0.00 H new ATOM 0 HE1 MET A 65 6.013 2.401 -2.909 1.00 0.00 H new ATOM 0 HE2 MET A 65 4.383 3.115 -2.894 1.00 0.00 H new ATOM 0 HE3 MET A 65 5.592 3.633 -1.696 1.00 0.00 H new ATOM 471 N ILE A 66 6.014 1.558 2.052 1.00 0.00 N ATOM 472 CA ILE A 66 7.440 1.540 2.051 1.00 0.00 C ATOM 473 C ILE A 66 7.931 0.288 2.820 1.00 0.00 C ATOM 474 O ILE A 66 8.270 -0.713 2.193 1.00 0.00 O ATOM 475 CB ILE A 66 7.823 2.892 2.651 1.00 0.00 C ATOM 476 CG1 ILE A 66 6.713 3.912 2.196 1.00 0.00 C ATOM 477 CG2 ILE A 66 9.201 3.314 2.132 1.00 0.00 C ATOM 478 CD1 ILE A 66 7.305 5.307 1.970 1.00 0.00 C ATOM 0 H ILE A 66 5.604 2.384 2.489 1.00 0.00 H new ATOM 0 HA ILE A 66 7.914 1.442 1.075 1.00 0.00 H new ATOM 0 HB ILE A 66 7.883 2.851 3.739 1.00 0.00 H new ATOM 0 HG12 ILE A 66 6.245 3.559 1.277 1.00 0.00 H new ATOM 0 HG13 ILE A 66 5.930 3.964 2.953 1.00 0.00 H new ATOM 0 HG21 ILE A 66 9.472 4.279 2.561 1.00 0.00 H new ATOM 0 HG22 ILE A 66 9.942 2.568 2.419 1.00 0.00 H new ATOM 0 HG23 ILE A 66 9.171 3.396 1.046 1.00 0.00 H new ATOM 0 HD11 ILE A 66 6.516 5.991 1.657 1.00 0.00 H new ATOM 0 HD12 ILE A 66 7.751 5.668 2.897 1.00 0.00 H new ATOM 0 HD13 ILE A 66 8.070 5.256 1.195 1.00 0.00 H new ATOM 490 N CYS A 67 7.937 0.269 4.140 1.00 0.00 N ATOM 491 CA CYS A 67 8.436 -0.965 4.829 1.00 0.00 C ATOM 492 C CYS A 67 7.365 -2.039 4.824 1.00 0.00 C ATOM 493 O CYS A 67 7.591 -3.220 4.580 1.00 0.00 O ATOM 494 CB CYS A 67 8.801 -0.622 6.276 1.00 0.00 C ATOM 495 SG CYS A 67 10.590 -0.379 6.405 1.00 0.00 S ATOM 0 H CYS A 67 7.629 1.028 4.748 1.00 0.00 H new ATOM 0 HA CYS A 67 9.314 -1.337 4.301 1.00 0.00 H new ATOM 0 HB2 CYS A 67 8.277 0.281 6.590 1.00 0.00 H new ATOM 0 HB3 CYS A 67 8.483 -1.424 6.942 1.00 0.00 H new ATOM 0 HG CYS A 67 10.901 -0.085 7.633 1.00 0.00 H new ATOM 501 N VAL A 68 6.199 -1.676 5.130 1.00 0.00 N ATOM 502 CA VAL A 68 5.179 -2.709 5.169 1.00 0.00 C ATOM 503 C VAL A 68 4.455 -2.719 3.812 1.00 0.00 C ATOM 504 O VAL A 68 3.962 -3.719 3.381 1.00 0.00 O ATOM 505 CB VAL A 68 4.374 -2.513 6.451 1.00 0.00 C ATOM 506 CG1 VAL A 68 3.880 -3.846 7.000 1.00 0.00 C ATOM 507 CG2 VAL A 68 5.369 -1.957 7.472 1.00 0.00 C ATOM 0 H VAL A 68 5.899 -0.727 5.354 1.00 0.00 H new ATOM 0 HA VAL A 68 5.542 -3.733 5.254 1.00 0.00 H new ATOM 0 HB VAL A 68 3.515 -1.869 6.262 1.00 0.00 H new ATOM 0 HG11 VAL A 68 3.310 -3.675 7.913 1.00 0.00 H new ATOM 0 HG12 VAL A 68 3.243 -4.331 6.260 1.00 0.00 H new ATOM 0 HG13 VAL A 68 4.733 -4.488 7.220 1.00 0.00 H new ATOM 0 HG21 VAL A 68 4.861 -1.790 8.422 1.00 0.00 H new ATOM 0 HG22 VAL A 68 6.180 -2.671 7.615 1.00 0.00 H new ATOM 0 HG23 VAL A 68 5.775 -1.014 7.107 1.00 0.00 H new ATOM 517 N GLY A 69 4.623 -1.731 2.971 1.00 0.00 N ATOM 518 CA GLY A 69 4.118 -1.978 1.617 1.00 0.00 C ATOM 519 C GLY A 69 5.115 -3.007 1.202 1.00 0.00 C ATOM 520 O GLY A 69 4.812 -4.027 0.590 1.00 0.00 O ATOM 0 H GLY A 69 5.059 -0.827 3.155 1.00 0.00 H new ATOM 0 HA2 GLY A 69 3.094 -2.351 1.608 1.00 0.00 H new ATOM 0 HA3 GLY A 69 4.139 -1.088 0.987 1.00 0.00 H new ATOM 524 N LEU A 70 6.331 -2.808 1.712 1.00 0.00 N ATOM 525 CA LEU A 70 7.319 -3.829 1.525 1.00 0.00 C ATOM 526 C LEU A 70 6.634 -5.090 1.938 1.00 0.00 C ATOM 527 O LEU A 70 6.646 -6.034 1.232 1.00 0.00 O ATOM 528 CB LEU A 70 8.539 -3.569 2.409 1.00 0.00 C ATOM 529 CG LEU A 70 9.818 -3.651 1.572 1.00 0.00 C ATOM 530 CD1 LEU A 70 10.375 -2.243 1.352 1.00 0.00 C ATOM 531 CD2 LEU A 70 10.854 -4.499 2.311 1.00 0.00 C ATOM 0 H LEU A 70 6.631 -1.984 2.232 1.00 0.00 H new ATOM 0 HA LEU A 70 7.684 -3.869 0.499 1.00 0.00 H new ATOM 0 HB2 LEU A 70 8.460 -2.585 2.872 1.00 0.00 H new ATOM 0 HB3 LEU A 70 8.576 -4.300 3.217 1.00 0.00 H new ATOM 0 HG LEU A 70 9.594 -4.107 0.608 1.00 0.00 H new ATOM 0 HD11 LEU A 70 11.286 -2.301 0.756 1.00 0.00 H new ATOM 0 HD12 LEU A 70 9.636 -1.637 0.827 1.00 0.00 H new ATOM 0 HD13 LEU A 70 10.600 -1.786 2.316 1.00 0.00 H new ATOM 0 HD21 LEU A 70 11.766 -4.559 1.717 1.00 0.00 H new ATOM 0 HD22 LEU A 70 11.078 -4.042 3.275 1.00 0.00 H new ATOM 0 HD23 LEU A 70 10.457 -5.502 2.469 1.00 0.00 H new ATOM 543 N GLY A 71 5.970 -5.071 3.052 1.00 0.00 N ATOM 544 CA GLY A 71 5.219 -6.311 3.465 1.00 0.00 C ATOM 545 C GLY A 71 3.949 -6.570 2.718 1.00 0.00 C ATOM 546 O GLY A 71 3.493 -7.660 2.815 1.00 0.00 O ATOM 0 H GLY A 71 5.906 -4.278 3.691 1.00 0.00 H new ATOM 0 HA2 GLY A 71 5.876 -7.172 3.340 1.00 0.00 H new ATOM 0 HA3 GLY A 71 4.987 -6.238 4.528 1.00 0.00 H new ATOM 550 N LEU A 72 3.344 -5.709 1.966 1.00 0.00 N ATOM 551 CA LEU A 72 2.174 -6.277 1.267 1.00 0.00 C ATOM 552 C LEU A 72 2.858 -6.885 0.067 1.00 0.00 C ATOM 553 O LEU A 72 2.902 -8.112 -0.146 1.00 0.00 O ATOM 554 CB LEU A 72 1.006 -5.301 0.873 1.00 0.00 C ATOM 555 CG LEU A 72 1.317 -4.427 -0.361 1.00 0.00 C ATOM 556 CD1 LEU A 72 0.041 -4.040 -1.106 1.00 0.00 C ATOM 557 CD2 LEU A 72 1.952 -3.160 0.125 1.00 0.00 C ATOM 0 H LEU A 72 3.576 -4.728 1.811 1.00 0.00 H new ATOM 0 HA LEU A 72 1.610 -6.953 1.909 1.00 0.00 H new ATOM 0 HB2 LEU A 72 0.107 -5.885 0.676 1.00 0.00 H new ATOM 0 HB3 LEU A 72 0.785 -4.652 1.720 1.00 0.00 H new ATOM 0 HG LEU A 72 1.965 -4.990 -1.033 1.00 0.00 H new ATOM 0 HD11 LEU A 72 0.296 -3.425 -1.969 1.00 0.00 H new ATOM 0 HD12 LEU A 72 -0.472 -4.941 -1.441 1.00 0.00 H new ATOM 0 HD13 LEU A 72 -0.613 -3.477 -0.440 1.00 0.00 H new ATOM 0 HD21 LEU A 72 2.184 -2.520 -0.726 1.00 0.00 H new ATOM 0 HD22 LEU A 72 1.264 -2.641 0.793 1.00 0.00 H new ATOM 0 HD23 LEU A 72 2.870 -3.396 0.663 1.00 0.00 H new ATOM 569 N TYR A 73 3.516 -6.049 -0.658 1.00 0.00 N ATOM 570 CA TYR A 73 4.256 -6.554 -1.797 1.00 0.00 C ATOM 571 C TYR A 73 5.311 -7.585 -1.293 1.00 0.00 C ATOM 572 O TYR A 73 5.799 -8.431 -2.022 1.00 0.00 O ATOM 573 CB TYR A 73 4.842 -5.395 -2.600 1.00 0.00 C ATOM 574 CG TYR A 73 4.160 -4.008 -2.302 1.00 0.00 C ATOM 575 CD1 TYR A 73 2.856 -3.699 -2.784 1.00 0.00 C ATOM 576 CD2 TYR A 73 4.852 -3.003 -1.583 1.00 0.00 C ATOM 577 CE1 TYR A 73 2.293 -2.423 -2.545 1.00 0.00 C ATOM 578 CE2 TYR A 73 4.260 -1.740 -1.344 1.00 0.00 C ATOM 579 CZ TYR A 73 2.995 -1.461 -1.830 1.00 0.00 C ATOM 580 OH TYR A 73 2.428 -0.222 -1.608 1.00 0.00 O ATOM 0 H TYR A 73 3.568 -5.042 -0.504 1.00 0.00 H new ATOM 0 HA TYR A 73 3.603 -7.084 -2.490 1.00 0.00 H new ATOM 0 HB2 TYR A 73 5.908 -5.319 -2.386 1.00 0.00 H new ATOM 0 HB3 TYR A 73 4.746 -5.616 -3.663 1.00 0.00 H new ATOM 0 HD1 TYR A 73 2.295 -4.441 -3.333 1.00 0.00 H new ATOM 0 HD2 TYR A 73 5.846 -3.203 -1.212 1.00 0.00 H new ATOM 0 HE1 TYR A 73 1.307 -2.195 -2.922 1.00 0.00 H new ATOM 0 HE2 TYR A 73 4.797 -0.992 -0.780 1.00 0.00 H new ATOM 0 HH TYR A 73 3.065 0.479 -1.860 1.00 0.00 H new ATOM 590 N VAL A 74 5.575 -7.621 -0.013 1.00 0.00 N ATOM 591 CA VAL A 74 6.475 -8.702 0.506 1.00 0.00 C ATOM 592 C VAL A 74 5.585 -9.644 1.296 1.00 0.00 C ATOM 593 O VAL A 74 5.947 -10.767 1.560 1.00 0.00 O ATOM 594 CB VAL A 74 7.645 -8.213 1.378 1.00 0.00 C ATOM 595 CG1 VAL A 74 8.400 -9.427 1.915 1.00 0.00 C ATOM 596 CG2 VAL A 74 8.610 -7.375 0.529 1.00 0.00 C ATOM 0 H VAL A 74 5.218 -6.967 0.684 1.00 0.00 H new ATOM 0 HA VAL A 74 6.963 -9.181 -0.343 1.00 0.00 H new ATOM 0 HB VAL A 74 7.258 -7.608 2.198 1.00 0.00 H new ATOM 0 HG11 VAL A 74 9.232 -9.093 2.535 1.00 0.00 H new ATOM 0 HG12 VAL A 74 7.725 -10.040 2.513 1.00 0.00 H new ATOM 0 HG13 VAL A 74 8.782 -10.016 1.081 1.00 0.00 H new ATOM 0 HG21 VAL A 74 9.437 -7.031 1.151 1.00 0.00 H new ATOM 0 HG22 VAL A 74 8.999 -7.984 -0.287 1.00 0.00 H new ATOM 0 HG23 VAL A 74 8.081 -6.514 0.120 1.00 0.00 H new ATOM 606 N MET A 75 4.368 -9.223 1.589 1.00 0.00 N ATOM 607 CA MET A 75 3.397 -10.141 2.265 1.00 0.00 C ATOM 608 C MET A 75 3.482 -11.370 1.377 1.00 0.00 C ATOM 609 O MET A 75 3.386 -12.498 1.814 1.00 0.00 O ATOM 610 CB MET A 75 1.960 -9.593 2.275 1.00 0.00 C ATOM 611 CG MET A 75 1.610 -9.101 3.681 1.00 0.00 C ATOM 612 SD MET A 75 1.127 -10.511 4.706 1.00 0.00 S ATOM 613 CE MET A 75 2.456 -10.371 5.925 1.00 0.00 C ATOM 0 H MET A 75 4.013 -8.288 1.388 1.00 0.00 H new ATOM 0 HA MET A 75 3.632 -10.304 3.317 1.00 0.00 H new ATOM 0 HB2 MET A 75 1.866 -8.777 1.559 1.00 0.00 H new ATOM 0 HB3 MET A 75 1.261 -10.370 1.966 1.00 0.00 H new ATOM 0 HG2 MET A 75 2.466 -8.591 4.124 1.00 0.00 H new ATOM 0 HG3 MET A 75 0.797 -8.376 3.633 1.00 0.00 H new ATOM 0 HE1 MET A 75 2.757 -11.367 6.251 1.00 0.00 H new ATOM 0 HE2 MET A 75 3.309 -9.863 5.476 1.00 0.00 H new ATOM 0 HE3 MET A 75 2.104 -9.799 6.783 1.00 0.00 H new ATOM 623 N PHE A 76 3.755 -11.109 0.086 1.00 0.00 N ATOM 624 CA PHE A 76 3.970 -12.240 -0.876 1.00 0.00 C ATOM 625 C PHE A 76 5.443 -12.273 -1.265 1.00 0.00 C ATOM 626 O PHE A 76 6.014 -13.332 -1.439 1.00 0.00 O ATOM 627 CB PHE A 76 3.113 -12.119 -2.136 1.00 0.00 C ATOM 628 CG PHE A 76 3.857 -11.424 -3.273 1.00 0.00 C ATOM 629 CD1 PHE A 76 4.299 -10.105 -3.124 1.00 0.00 C ATOM 630 CD2 PHE A 76 4.091 -12.098 -4.478 1.00 0.00 C ATOM 631 CE1 PHE A 76 4.969 -9.458 -4.170 1.00 0.00 C ATOM 632 CE2 PHE A 76 4.764 -11.448 -5.524 1.00 0.00 C ATOM 633 CZ PHE A 76 5.201 -10.130 -5.367 1.00 0.00 C ATOM 0 H PHE A 76 3.833 -10.175 -0.316 1.00 0.00 H new ATOM 0 HA PHE A 76 3.671 -13.162 -0.378 1.00 0.00 H new ATOM 0 HB2 PHE A 76 2.804 -13.113 -2.460 1.00 0.00 H new ATOM 0 HB3 PHE A 76 2.205 -11.562 -1.904 1.00 0.00 H new ATOM 0 HD1 PHE A 76 4.122 -9.582 -2.196 1.00 0.00 H new ATOM 0 HD2 PHE A 76 3.754 -13.117 -4.602 1.00 0.00 H new ATOM 0 HE1 PHE A 76 5.305 -8.439 -4.048 1.00 0.00 H new ATOM 0 HE2 PHE A 76 4.945 -11.968 -6.453 1.00 0.00 H new ATOM 0 HZ PHE A 76 5.719 -9.633 -6.174 1.00 0.00 H new ATOM 643 N ALA A 77 6.101 -11.133 -1.368 1.00 0.00 N ATOM 644 CA ALA A 77 7.554 -11.208 -1.702 1.00 0.00 C ATOM 645 C ALA A 77 8.326 -11.613 -0.432 1.00 0.00 C ATOM 646 O ALA A 77 9.519 -11.417 -0.320 1.00 0.00 O ATOM 647 CB ALA A 77 8.077 -9.870 -2.239 1.00 0.00 C ATOM 0 H ALA A 77 5.711 -10.199 -1.241 1.00 0.00 H new ATOM 0 HA ALA A 77 7.701 -11.950 -2.487 1.00 0.00 H new ATOM 0 HB1 ALA A 77 9.138 -9.961 -2.472 1.00 0.00 H new ATOM 0 HB2 ALA A 77 7.529 -9.601 -3.142 1.00 0.00 H new ATOM 0 HB3 ALA A 77 7.936 -9.095 -1.485 1.00 0.00 H new ATOM 653 N VAL A 78 7.627 -12.184 0.519 1.00 0.00 N ATOM 654 CA VAL A 78 8.252 -12.626 1.799 1.00 0.00 C ATOM 655 C VAL A 78 9.188 -13.806 1.527 1.00 0.00 C ATOM 656 O VAL A 78 10.288 -13.867 2.037 1.00 0.00 O ATOM 657 CB VAL A 78 7.148 -13.063 2.788 1.00 0.00 C ATOM 658 CG1 VAL A 78 6.745 -11.881 3.669 1.00 0.00 C ATOM 659 CG2 VAL A 78 5.914 -13.576 2.018 1.00 0.00 C ATOM 0 H VAL A 78 6.625 -12.365 0.457 1.00 0.00 H new ATOM 0 HA VAL A 78 8.820 -11.802 2.230 1.00 0.00 H new ATOM 0 HB VAL A 78 7.536 -13.867 3.413 1.00 0.00 H new ATOM 0 HG11 VAL A 78 5.966 -12.194 4.364 1.00 0.00 H new ATOM 0 HG12 VAL A 78 7.613 -11.532 4.229 1.00 0.00 H new ATOM 0 HG13 VAL A 78 6.368 -11.072 3.043 1.00 0.00 H new ATOM 0 HG21 VAL A 78 5.144 -13.881 2.727 1.00 0.00 H new ATOM 0 HG22 VAL A 78 5.527 -12.781 1.380 1.00 0.00 H new ATOM 0 HG23 VAL A 78 6.198 -14.429 1.402 1.00 0.00 H new ATOM 669 N ALA A 79 8.759 -14.741 0.725 1.00 0.00 N ATOM 670 CA ALA A 79 9.625 -15.917 0.421 1.00 0.00 C ATOM 671 C ALA A 79 10.035 -16.599 1.726 1.00 0.00 C ATOM 672 O ALA A 79 9.256 -16.554 2.667 1.00 0.00 O ATOM 673 CB ALA A 79 10.877 -15.448 -0.324 1.00 0.00 C ATOM 674 OXT ALA A 79 11.118 -17.157 1.766 1.00 0.00 O ATOM 0 H ALA A 79 7.848 -14.743 0.267 1.00 0.00 H new ATOM 0 HA ALA A 79 9.074 -16.623 -0.200 1.00 0.00 H new ATOM 0 HB1 ALA A 79 11.511 -16.306 -0.547 1.00 0.00 H new ATOM 0 HB2 ALA A 79 10.586 -14.961 -1.255 1.00 0.00 H new ATOM 0 HB3 ALA A 79 11.428 -14.742 0.298 1.00 0.00 H new TER 680 ALA A 79