USER MOD reduce.3.24.130724 H: found=0, std=0, add=247, rem=0, adj=6 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 Single : A 10 TYR OH : rot 125:sc= -4.67! 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 17 MET CE :methyl 142:sc= -12.3! (180deg=-16.4!) USER MOD Single : A 65 MET CE :methyl 142:sc= -1.9! (180deg=-3.07!) USER MOD Single : A 67 CYS SG : rot -59:sc= -3.9! USER MOD Single : A 73 TYR OH : rot 179:sc= -8.89! USER MOD Single : A 75 MET CE :methyl -155:sc= 0 (180deg=-0.148) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 9 0.501 -14.078 1.866 1.00 0.00 N ATOM 2 CA LEU A 9 -0.938 -13.778 1.610 1.00 0.00 C ATOM 3 C LEU A 9 -1.125 -12.267 1.462 1.00 0.00 C ATOM 4 O LEU A 9 -2.114 -11.702 1.909 1.00 0.00 O ATOM 5 CB LEU A 9 -1.779 -14.284 2.784 1.00 0.00 C ATOM 6 CG LEU A 9 -2.959 -15.100 2.254 1.00 0.00 C ATOM 7 CD1 LEU A 9 -3.307 -16.205 3.252 1.00 0.00 C ATOM 8 CD2 LEU A 9 -4.170 -14.182 2.069 1.00 0.00 C ATOM 0 HA LEU A 9 -1.257 -14.274 0.693 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -1.167 -14.897 3.445 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -2.141 -13.443 3.375 1.00 0.00 H new ATOM 0 HG LEU A 9 -2.690 -15.547 1.297 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -4.148 -16.786 2.873 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -2.445 -16.859 3.386 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -3.576 -15.759 4.209 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -5.012 -14.762 1.691 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -4.438 -13.735 3.027 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -3.924 -13.394 1.357 1.00 0.00 H new ATOM 20 N TYR A 10 -0.189 -11.599 0.835 1.00 0.00 N ATOM 21 CA TYR A 10 -0.322 -10.122 0.672 1.00 0.00 C ATOM 22 C TYR A 10 -1.405 -9.755 -0.346 1.00 0.00 C ATOM 23 O TYR A 10 -1.413 -8.659 -0.840 1.00 0.00 O ATOM 24 CB TYR A 10 1.013 -9.480 0.289 1.00 0.00 C ATOM 25 CG TYR A 10 0.891 -7.969 0.257 1.00 0.00 C ATOM 26 CD1 TYR A 10 0.565 -7.214 1.404 1.00 0.00 C ATOM 27 CD2 TYR A 10 1.042 -7.337 -0.961 1.00 0.00 C ATOM 28 CE1 TYR A 10 0.358 -5.829 1.275 1.00 0.00 C ATOM 29 CE2 TYR A 10 0.872 -5.965 -1.081 1.00 0.00 C ATOM 30 CZ TYR A 10 0.508 -5.212 0.017 1.00 0.00 C ATOM 31 OH TYR A 10 0.311 -3.867 -0.143 1.00 0.00 O ATOM 0 H TYR A 10 0.654 -12.009 0.433 1.00 0.00 H new ATOM 0 HA TYR A 10 -0.627 -9.725 1.640 1.00 0.00 H new ATOM 0 HB2 TYR A 10 1.782 -9.773 1.004 1.00 0.00 H new ATOM 0 HB3 TYR A 10 1.331 -9.845 -0.688 1.00 0.00 H new ATOM 0 HD1 TYR A 10 0.476 -7.693 2.368 1.00 0.00 H new ATOM 0 HD2 TYR A 10 1.296 -7.919 -1.834 1.00 0.00 H new ATOM 0 HE1 TYR A 10 0.085 -5.240 2.138 1.00 0.00 H new ATOM 0 HE2 TYR A 10 1.025 -5.485 -2.036 1.00 0.00 H new ATOM 0 HH TYR A 10 1.107 -3.466 -0.550 1.00 0.00 H new ATOM 41 N MET A 11 -2.366 -10.619 -0.591 1.00 0.00 N ATOM 42 CA MET A 11 -3.506 -10.246 -1.483 1.00 0.00 C ATOM 43 C MET A 11 -4.518 -9.639 -0.508 1.00 0.00 C ATOM 44 O MET A 11 -4.746 -8.423 -0.437 1.00 0.00 O ATOM 45 CB MET A 11 -4.089 -11.496 -2.145 1.00 0.00 C ATOM 46 CG MET A 11 -3.129 -11.998 -3.226 1.00 0.00 C ATOM 47 SD MET A 11 -2.451 -13.603 -2.733 1.00 0.00 S ATOM 48 CE MET A 11 -2.704 -14.450 -4.310 1.00 0.00 C ATOM 0 H MET A 11 -2.407 -11.564 -0.210 1.00 0.00 H new ATOM 0 HA MET A 11 -3.224 -9.570 -2.291 1.00 0.00 H new ATOM 0 HB2 MET A 11 -4.251 -12.273 -1.398 1.00 0.00 H new ATOM 0 HB3 MET A 11 -5.060 -11.268 -2.584 1.00 0.00 H new ATOM 0 HG2 MET A 11 -3.652 -12.089 -4.178 1.00 0.00 H new ATOM 0 HG3 MET A 11 -2.322 -11.280 -3.373 1.00 0.00 H new ATOM 0 HE1 MET A 11 -2.349 -15.478 -4.232 1.00 0.00 H new ATOM 0 HE2 MET A 11 -3.766 -14.451 -4.556 1.00 0.00 H new ATOM 0 HE3 MET A 11 -2.150 -13.933 -5.094 1.00 0.00 H new ATOM 58 N ALA A 12 -5.014 -10.470 0.364 1.00 0.00 N ATOM 59 CA ALA A 12 -5.869 -9.941 1.434 1.00 0.00 C ATOM 60 C ALA A 12 -4.921 -9.062 2.242 1.00 0.00 C ATOM 61 O ALA A 12 -5.229 -7.943 2.638 1.00 0.00 O ATOM 62 CB ALA A 12 -6.413 -11.081 2.297 1.00 0.00 C ATOM 0 H ALA A 12 -4.861 -11.478 0.375 1.00 0.00 H new ATOM 0 HA ALA A 12 -6.738 -9.399 1.060 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -7.045 -10.671 3.085 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -7.000 -11.759 1.677 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -5.582 -11.627 2.745 1.00 0.00 H new ATOM 68 N ALA A 13 -3.707 -9.530 2.435 1.00 0.00 N ATOM 69 CA ALA A 13 -2.761 -8.657 3.150 1.00 0.00 C ATOM 70 C ALA A 13 -2.453 -7.481 2.204 1.00 0.00 C ATOM 71 O ALA A 13 -2.111 -6.368 2.625 1.00 0.00 O ATOM 72 CB ALA A 13 -1.487 -9.386 3.588 1.00 0.00 C ATOM 0 H ALA A 13 -3.355 -10.440 2.138 1.00 0.00 H new ATOM 0 HA ALA A 13 -3.206 -8.308 4.081 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -0.830 -8.690 4.109 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -1.749 -10.207 4.256 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -0.974 -9.781 2.711 1.00 0.00 H new ATOM 78 N ALA A 14 -2.676 -7.681 0.917 1.00 0.00 N ATOM 79 CA ALA A 14 -2.517 -6.543 -0.024 1.00 0.00 C ATOM 80 C ALA A 14 -3.399 -5.503 0.580 1.00 0.00 C ATOM 81 O ALA A 14 -3.009 -4.371 0.786 1.00 0.00 O ATOM 82 CB ALA A 14 -3.020 -6.854 -1.440 1.00 0.00 C ATOM 0 H ALA A 14 -2.955 -8.568 0.497 1.00 0.00 H new ATOM 0 HA ALA A 14 -1.469 -6.266 -0.142 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -2.875 -5.982 -2.077 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -2.462 -7.698 -1.847 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -4.080 -7.104 -1.403 1.00 0.00 H new ATOM 88 N VAL A 15 -4.576 -5.926 0.974 1.00 0.00 N ATOM 89 CA VAL A 15 -5.441 -4.961 1.681 1.00 0.00 C ATOM 90 C VAL A 15 -4.668 -4.591 2.950 1.00 0.00 C ATOM 91 O VAL A 15 -4.505 -3.438 3.250 1.00 0.00 O ATOM 92 CB VAL A 15 -6.845 -5.539 1.988 1.00 0.00 C ATOM 93 CG1 VAL A 15 -7.152 -6.710 1.054 1.00 0.00 C ATOM 94 CG2 VAL A 15 -6.959 -6.010 3.448 1.00 0.00 C ATOM 0 H VAL A 15 -4.955 -6.863 0.839 1.00 0.00 H new ATOM 0 HA VAL A 15 -5.647 -4.083 1.068 1.00 0.00 H new ATOM 0 HB VAL A 15 -7.568 -4.739 1.828 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -8.142 -7.107 1.281 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -7.127 -6.367 0.020 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -6.407 -7.493 1.195 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -7.958 -6.409 3.625 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -6.219 -6.787 3.638 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -6.781 -5.168 4.117 1.00 0.00 H new ATOM 104 N MET A 16 -4.115 -5.557 3.665 1.00 0.00 N ATOM 105 CA MET A 16 -3.288 -5.195 4.877 1.00 0.00 C ATOM 106 C MET A 16 -2.503 -3.908 4.527 1.00 0.00 C ATOM 107 O MET A 16 -2.950 -2.764 4.778 1.00 0.00 O ATOM 108 CB MET A 16 -2.372 -6.428 5.240 1.00 0.00 C ATOM 109 CG MET A 16 -0.923 -6.117 5.658 1.00 0.00 C ATOM 110 SD MET A 16 -0.922 -4.760 6.864 1.00 0.00 S ATOM 111 CE MET A 16 -0.969 -5.783 8.355 1.00 0.00 C ATOM 0 H MET A 16 -4.197 -6.555 3.469 1.00 0.00 H new ATOM 0 HA MET A 16 -3.888 -4.985 5.763 1.00 0.00 H new ATOM 0 HB2 MET A 16 -2.849 -6.978 6.051 1.00 0.00 H new ATOM 0 HB3 MET A 16 -2.341 -7.094 4.378 1.00 0.00 H new ATOM 0 HG2 MET A 16 -0.459 -7.003 6.091 1.00 0.00 H new ATOM 0 HG3 MET A 16 -0.332 -5.842 4.784 1.00 0.00 H new ATOM 0 HE1 MET A 16 -0.975 -5.142 9.236 1.00 0.00 H new ATOM 0 HE2 MET A 16 -1.870 -6.397 8.347 1.00 0.00 H new ATOM 0 HE3 MET A 16 -0.091 -6.428 8.381 1.00 0.00 H new ATOM 121 N MET A 17 -1.399 -4.037 3.882 1.00 0.00 N ATOM 122 CA MET A 17 -0.664 -2.805 3.504 1.00 0.00 C ATOM 123 C MET A 17 -1.419 -2.135 2.366 1.00 0.00 C ATOM 124 O MET A 17 -2.077 -1.145 2.524 1.00 0.00 O ATOM 125 CB MET A 17 0.749 -3.210 3.041 1.00 0.00 C ATOM 126 CG MET A 17 1.886 -2.263 3.508 1.00 0.00 C ATOM 127 SD MET A 17 1.345 -1.145 4.832 1.00 0.00 S ATOM 128 CE MET A 17 1.567 -2.295 6.213 1.00 0.00 C ATOM 0 H MET A 17 -0.972 -4.919 3.600 1.00 0.00 H new ATOM 0 HA MET A 17 -0.585 -2.114 4.344 1.00 0.00 H new ATOM 0 HB2 MET A 17 0.961 -4.215 3.405 1.00 0.00 H new ATOM 0 HB3 MET A 17 0.759 -3.257 1.952 1.00 0.00 H new ATOM 0 HG2 MET A 17 2.730 -2.857 3.858 1.00 0.00 H new ATOM 0 HG3 MET A 17 2.239 -1.676 2.660 1.00 0.00 H new ATOM 0 HE1 MET A 17 1.950 -1.755 7.078 1.00 0.00 H new ATOM 0 HE2 MET A 17 0.609 -2.750 6.465 1.00 0.00 H new ATOM 0 HE3 MET A 17 2.275 -3.073 5.928 1.00 0.00 H new ATOM 138 N GLY A 18 -1.308 -2.708 1.227 1.00 0.00 N ATOM 139 CA GLY A 18 -1.963 -2.208 -0.010 1.00 0.00 C ATOM 140 C GLY A 18 -3.176 -1.350 0.389 1.00 0.00 C ATOM 141 O GLY A 18 -3.303 -0.205 0.001 1.00 0.00 O ATOM 0 H GLY A 18 -0.759 -3.555 1.083 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -1.260 -1.619 -0.598 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -2.280 -3.043 -0.635 1.00 0.00 H new ATOM 145 N LEU A 19 -4.015 -1.840 1.237 1.00 0.00 N ATOM 146 CA LEU A 19 -5.112 -0.966 1.692 1.00 0.00 C ATOM 147 C LEU A 19 -4.444 0.204 2.394 1.00 0.00 C ATOM 148 O LEU A 19 -4.427 1.320 1.891 1.00 0.00 O ATOM 149 CB LEU A 19 -5.983 -1.699 2.671 1.00 0.00 C ATOM 150 CG LEU A 19 -7.349 -1.020 2.780 1.00 0.00 C ATOM 151 CD1 LEU A 19 -8.363 -1.770 1.914 1.00 0.00 C ATOM 152 CD2 LEU A 19 -7.812 -1.038 4.238 1.00 0.00 C ATOM 0 H LEU A 19 -3.994 -2.782 1.628 1.00 0.00 H new ATOM 0 HA LEU A 19 -5.736 -0.644 0.859 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -6.108 -2.734 2.352 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -5.502 -1.723 3.649 1.00 0.00 H new ATOM 0 HG LEU A 19 -7.270 0.011 2.436 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -9.337 -1.286 1.992 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -8.034 -1.758 0.875 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -8.442 -2.801 2.257 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -8.786 -0.554 4.317 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -7.890 -2.069 4.582 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -7.090 -0.503 4.856 1.00 0.00 H new ATOM 164 N ALA A 20 -3.838 -0.044 3.542 1.00 0.00 N ATOM 165 CA ALA A 20 -3.140 1.085 4.221 1.00 0.00 C ATOM 166 C ALA A 20 -2.056 1.628 3.270 1.00 0.00 C ATOM 167 O ALA A 20 -2.146 2.727 2.744 1.00 0.00 O ATOM 168 CB ALA A 20 -2.486 0.579 5.508 1.00 0.00 C ATOM 0 H ALA A 20 -3.801 -0.947 4.016 1.00 0.00 H new ATOM 0 HA ALA A 20 -3.851 1.874 4.469 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -1.975 1.404 6.005 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -3.251 0.174 6.170 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -1.765 -0.202 5.267 1.00 0.00 H new ATOM 174 N ALA A 21 -1.039 0.841 3.064 1.00 0.00 N ATOM 175 CA ALA A 21 0.099 1.220 2.169 1.00 0.00 C ATOM 176 C ALA A 21 -0.301 1.547 0.746 1.00 0.00 C ATOM 177 O ALA A 21 0.121 2.555 0.251 1.00 0.00 O ATOM 178 CB ALA A 21 1.092 0.162 2.206 1.00 0.00 C ATOM 0 H ALA A 21 -0.943 -0.080 3.491 1.00 0.00 H new ATOM 0 HA ALA A 21 0.513 2.152 2.554 1.00 0.00 H new ATOM 0 HB1 ALA A 21 1.928 0.425 1.558 1.00 0.00 H new ATOM 0 HB2 ALA A 21 1.451 0.035 3.227 1.00 0.00 H new ATOM 0 HB3 ALA A 21 0.644 -0.770 1.861 1.00 0.00 H new ATOM 184 N ILE A 22 -1.090 0.771 0.065 1.00 0.00 N ATOM 185 CA ILE A 22 -1.453 1.226 -1.316 1.00 0.00 C ATOM 186 C ILE A 22 -2.412 2.401 -1.122 1.00 0.00 C ATOM 187 O ILE A 22 -2.467 3.315 -1.925 1.00 0.00 O ATOM 188 CB ILE A 22 -2.053 0.113 -2.213 1.00 0.00 C ATOM 189 CG1 ILE A 22 -0.940 -0.453 -3.100 1.00 0.00 C ATOM 190 CG2 ILE A 22 -3.158 0.679 -3.112 1.00 0.00 C ATOM 191 CD1 ILE A 22 0.338 -0.592 -2.276 1.00 0.00 C ATOM 0 H ILE A 22 -1.486 -0.116 0.376 1.00 0.00 H new ATOM 0 HA ILE A 22 -0.556 1.520 -1.862 1.00 0.00 H new ATOM 0 HB ILE A 22 -2.478 -0.664 -1.578 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -1.236 -1.423 -3.501 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -0.768 0.205 -3.952 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -3.566 -0.118 -3.733 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -3.951 1.098 -2.493 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -2.744 1.460 -3.750 1.00 0.00 H new ATOM 0 HD11 ILE A 22 1.133 -0.995 -2.903 1.00 0.00 H new ATOM 0 HD12 ILE A 22 0.635 0.386 -1.897 1.00 0.00 H new ATOM 0 HD13 ILE A 22 0.160 -1.267 -1.439 1.00 0.00 H new ATOM 203 N GLY A 23 -3.081 2.432 0.009 1.00 0.00 N ATOM 204 CA GLY A 23 -3.935 3.607 0.330 1.00 0.00 C ATOM 205 C GLY A 23 -2.972 4.749 0.616 1.00 0.00 C ATOM 206 O GLY A 23 -3.289 5.918 0.533 1.00 0.00 O ATOM 0 H GLY A 23 -3.069 1.696 0.715 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -4.595 3.851 -0.503 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -4.571 3.405 1.192 1.00 0.00 H new ATOM 210 N ALA A 24 -1.776 4.361 0.931 1.00 0.00 N ATOM 211 CA ALA A 24 -0.676 5.295 1.223 1.00 0.00 C ATOM 212 C ALA A 24 0.244 5.389 0.013 1.00 0.00 C ATOM 213 O ALA A 24 1.134 6.211 -0.061 1.00 0.00 O ATOM 214 CB ALA A 24 0.093 4.692 2.357 1.00 0.00 C ATOM 0 H ALA A 24 -1.508 3.379 1.000 1.00 0.00 H new ATOM 0 HA ALA A 24 -1.054 6.289 1.463 1.00 0.00 H new ATOM 0 HB1 ALA A 24 0.926 5.344 2.619 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -0.562 4.576 3.220 1.00 0.00 H new ATOM 0 HB3 ALA A 24 0.476 3.716 2.059 1.00 0.00 H new ATOM 220 N ALA A 25 0.042 4.517 -0.915 1.00 0.00 N ATOM 221 CA ALA A 25 0.898 4.478 -2.124 1.00 0.00 C ATOM 222 C ALA A 25 0.020 4.576 -3.376 1.00 0.00 C ATOM 223 O ALA A 25 0.077 5.544 -4.108 1.00 0.00 O ATOM 224 CB ALA A 25 1.679 3.153 -2.113 1.00 0.00 C ATOM 0 H ALA A 25 -0.695 3.812 -0.891 1.00 0.00 H new ATOM 0 HA ALA A 25 1.596 5.315 -2.130 1.00 0.00 H new ATOM 0 HB1 ALA A 25 2.318 3.100 -2.995 1.00 0.00 H new ATOM 0 HB2 ALA A 25 2.295 3.101 -1.215 1.00 0.00 H new ATOM 0 HB3 ALA A 25 0.979 2.318 -2.122 1.00 0.00 H new ATOM 421 N ILE A 63 4.333 4.857 4.674 1.00 0.00 N ATOM 422 CA ILE A 63 5.510 4.635 5.534 1.00 0.00 C ATOM 423 C ILE A 63 5.802 3.113 5.544 1.00 0.00 C ATOM 424 O ILE A 63 6.871 2.632 5.106 1.00 0.00 O ATOM 425 CB ILE A 63 4.988 5.147 6.863 1.00 0.00 C ATOM 426 CG1 ILE A 63 5.467 6.584 7.077 1.00 0.00 C ATOM 427 CG2 ILE A 63 5.467 4.275 8.037 1.00 0.00 C ATOM 428 CD1 ILE A 63 4.261 7.499 7.285 1.00 0.00 C ATOM 0 HA ILE A 63 6.442 5.118 5.241 1.00 0.00 H new ATOM 0 HB ILE A 63 3.899 5.107 6.833 1.00 0.00 H new ATOM 0 HG12 ILE A 63 6.127 6.633 7.943 1.00 0.00 H new ATOM 0 HG13 ILE A 63 6.045 6.918 6.216 1.00 0.00 H new ATOM 0 HG21 ILE A 63 5.072 4.674 8.971 1.00 0.00 H new ATOM 0 HG22 ILE A 63 5.112 3.254 7.900 1.00 0.00 H new ATOM 0 HG23 ILE A 63 6.556 4.279 8.072 1.00 0.00 H new ATOM 0 HD11 ILE A 63 4.603 8.523 7.437 1.00 0.00 H new ATOM 0 HD12 ILE A 63 3.618 7.458 6.406 1.00 0.00 H new ATOM 0 HD13 ILE A 63 3.701 7.169 8.160 1.00 0.00 H new ATOM 440 N PRO A 64 4.770 2.365 5.889 1.00 0.00 N ATOM 441 CA PRO A 64 4.860 0.927 5.805 1.00 0.00 C ATOM 442 C PRO A 64 4.881 0.585 4.311 1.00 0.00 C ATOM 443 O PRO A 64 5.872 0.085 3.832 1.00 0.00 O ATOM 444 CB PRO A 64 3.592 0.421 6.481 1.00 0.00 C ATOM 445 CG PRO A 64 2.585 1.577 6.388 1.00 0.00 C ATOM 446 CD PRO A 64 3.438 2.852 6.378 1.00 0.00 C ATOM 0 HA PRO A 64 5.739 0.487 6.277 1.00 0.00 H new ATOM 0 HB2 PRO A 64 3.212 -0.471 5.983 1.00 0.00 H new ATOM 0 HB3 PRO A 64 3.783 0.150 7.519 1.00 0.00 H new ATOM 0 HG2 PRO A 64 1.980 1.501 5.485 1.00 0.00 H new ATOM 0 HG3 PRO A 64 1.897 1.570 7.234 1.00 0.00 H new ATOM 0 HD2 PRO A 64 3.019 3.612 5.718 1.00 0.00 H new ATOM 0 HD3 PRO A 64 3.511 3.296 7.371 1.00 0.00 H new ATOM 454 N MET A 65 3.794 0.893 3.555 1.00 0.00 N ATOM 455 CA MET A 65 3.750 0.608 2.056 1.00 0.00 C ATOM 456 C MET A 65 5.142 0.385 1.593 1.00 0.00 C ATOM 457 O MET A 65 5.543 -0.672 1.140 1.00 0.00 O ATOM 458 CB MET A 65 3.018 1.741 1.242 1.00 0.00 C ATOM 459 CG MET A 65 3.853 2.944 0.808 1.00 0.00 C ATOM 460 SD MET A 65 4.991 2.481 -0.529 1.00 0.00 S ATOM 461 CE MET A 65 5.591 4.147 -0.902 1.00 0.00 C ATOM 0 H MET A 65 2.948 1.327 3.925 1.00 0.00 H new ATOM 0 HA MET A 65 3.155 -0.287 1.874 1.00 0.00 H new ATOM 0 HB2 MET A 65 2.587 1.289 0.348 1.00 0.00 H new ATOM 0 HB3 MET A 65 2.188 2.107 1.846 1.00 0.00 H new ATOM 0 HG2 MET A 65 3.197 3.747 0.473 1.00 0.00 H new ATOM 0 HG3 MET A 65 4.418 3.327 1.658 1.00 0.00 H new ATOM 0 HE1 MET A 65 6.655 4.107 -1.135 1.00 0.00 H new ATOM 0 HE2 MET A 65 5.047 4.547 -1.758 1.00 0.00 H new ATOM 0 HE3 MET A 65 5.433 4.793 -0.038 1.00 0.00 H new ATOM 471 N ILE A 66 5.874 1.372 1.842 1.00 0.00 N ATOM 472 CA ILE A 66 7.300 1.409 1.569 1.00 0.00 C ATOM 473 C ILE A 66 7.982 0.239 2.278 1.00 0.00 C ATOM 474 O ILE A 66 8.285 -0.744 1.639 1.00 0.00 O ATOM 475 CB ILE A 66 7.835 2.756 2.079 1.00 0.00 C ATOM 476 CG1 ILE A 66 6.649 3.736 2.275 1.00 0.00 C ATOM 477 CG2 ILE A 66 8.817 3.333 1.057 1.00 0.00 C ATOM 478 CD1 ILE A 66 7.159 5.178 2.353 1.00 0.00 C ATOM 0 H ILE A 66 5.519 2.232 2.259 1.00 0.00 H new ATOM 0 HA ILE A 66 7.503 1.316 0.502 1.00 0.00 H new ATOM 0 HB ILE A 66 8.348 2.612 3.030 1.00 0.00 H new ATOM 0 HG12 ILE A 66 5.945 3.636 1.449 1.00 0.00 H new ATOM 0 HG13 ILE A 66 6.107 3.485 3.187 1.00 0.00 H new ATOM 0 HG21 ILE A 66 9.197 4.289 1.417 1.00 0.00 H new ATOM 0 HG22 ILE A 66 9.647 2.641 0.919 1.00 0.00 H new ATOM 0 HG23 ILE A 66 8.307 3.481 0.105 1.00 0.00 H new ATOM 0 HD11 ILE A 66 6.316 5.855 2.491 1.00 0.00 H new ATOM 0 HD12 ILE A 66 7.845 5.276 3.195 1.00 0.00 H new ATOM 0 HD13 ILE A 66 7.680 5.430 1.429 1.00 0.00 H new ATOM 490 N CYS A 67 8.212 0.318 3.587 1.00 0.00 N ATOM 491 CA CYS A 67 8.911 -0.808 4.299 1.00 0.00 C ATOM 492 C CYS A 67 7.960 -1.975 4.570 1.00 0.00 C ATOM 493 O CYS A 67 8.259 -3.131 4.317 1.00 0.00 O ATOM 494 CB CYS A 67 9.485 -0.301 5.628 1.00 0.00 C ATOM 495 SG CYS A 67 8.237 0.666 6.516 1.00 0.00 S ATOM 0 H CYS A 67 7.946 1.106 4.178 1.00 0.00 H new ATOM 0 HA CYS A 67 9.715 -1.165 3.655 1.00 0.00 H new ATOM 0 HB2 CYS A 67 9.806 -1.144 6.240 1.00 0.00 H new ATOM 0 HB3 CYS A 67 10.367 0.312 5.442 1.00 0.00 H new ATOM 0 HG CYS A 67 7.872 1.678 5.786 1.00 0.00 H new ATOM 501 N VAL A 68 6.834 -1.712 5.094 1.00 0.00 N ATOM 502 CA VAL A 68 5.927 -2.832 5.361 1.00 0.00 C ATOM 503 C VAL A 68 5.184 -3.152 4.078 1.00 0.00 C ATOM 504 O VAL A 68 5.158 -4.283 3.696 1.00 0.00 O ATOM 505 CB VAL A 68 5.086 -2.470 6.548 1.00 0.00 C ATOM 506 CG1 VAL A 68 4.448 -3.719 7.154 1.00 0.00 C ATOM 507 CG2 VAL A 68 6.082 -1.871 7.524 1.00 0.00 C ATOM 0 H VAL A 68 6.495 -0.785 5.351 1.00 0.00 H new ATOM 0 HA VAL A 68 6.431 -3.759 5.636 1.00 0.00 H new ATOM 0 HB VAL A 68 4.270 -1.792 6.295 1.00 0.00 H new ATOM 0 HG11 VAL A 68 3.841 -3.437 8.014 1.00 0.00 H new ATOM 0 HG12 VAL A 68 3.817 -4.204 6.409 1.00 0.00 H new ATOM 0 HG13 VAL A 68 5.230 -4.409 7.472 1.00 0.00 H new ATOM 0 HG21 VAL A 68 5.564 -1.571 8.435 1.00 0.00 H new ATOM 0 HG22 VAL A 68 6.843 -2.612 7.768 1.00 0.00 H new ATOM 0 HG23 VAL A 68 6.555 -1.000 7.072 1.00 0.00 H new ATOM 517 N GLY A 69 4.687 -2.192 3.322 1.00 0.00 N ATOM 518 CA GLY A 69 4.127 -2.572 2.013 1.00 0.00 C ATOM 519 C GLY A 69 5.290 -3.223 1.362 1.00 0.00 C ATOM 520 O GLY A 69 5.177 -4.134 0.575 1.00 0.00 O ATOM 0 H GLY A 69 4.652 -1.200 3.558 1.00 0.00 H new ATOM 0 HA2 GLY A 69 3.281 -3.252 2.112 1.00 0.00 H new ATOM 0 HA3 GLY A 69 3.776 -1.706 1.452 1.00 0.00 H new ATOM 524 N LEU A 70 6.464 -2.841 1.785 1.00 0.00 N ATOM 525 CA LEU A 70 7.580 -3.553 1.265 1.00 0.00 C ATOM 526 C LEU A 70 7.320 -5.005 1.603 1.00 0.00 C ATOM 527 O LEU A 70 7.226 -5.879 0.747 1.00 0.00 O ATOM 528 CB LEU A 70 8.871 -3.131 1.964 1.00 0.00 C ATOM 529 CG LEU A 70 9.986 -2.919 0.938 1.00 0.00 C ATOM 530 CD1 LEU A 70 11.023 -1.949 1.502 1.00 0.00 C ATOM 531 CD2 LEU A 70 10.656 -4.259 0.633 1.00 0.00 C ATOM 0 H LEU A 70 6.661 -2.089 2.446 1.00 0.00 H new ATOM 0 HA LEU A 70 7.694 -3.367 0.197 1.00 0.00 H new ATOM 0 HB2 LEU A 70 8.705 -2.212 2.525 1.00 0.00 H new ATOM 0 HB3 LEU A 70 9.169 -3.894 2.683 1.00 0.00 H new ATOM 0 HG LEU A 70 9.563 -2.505 0.023 1.00 0.00 H new ATOM 0 HD11 LEU A 70 11.817 -1.799 0.770 1.00 0.00 H new ATOM 0 HD12 LEU A 70 10.546 -0.994 1.721 1.00 0.00 H new ATOM 0 HD13 LEU A 70 11.447 -2.361 2.418 1.00 0.00 H new ATOM 0 HD21 LEU A 70 11.451 -4.110 -0.098 1.00 0.00 H new ATOM 0 HD22 LEU A 70 11.078 -4.672 1.549 1.00 0.00 H new ATOM 0 HD23 LEU A 70 9.917 -4.952 0.230 1.00 0.00 H new ATOM 543 N GLY A 71 7.167 -5.272 2.873 1.00 0.00 N ATOM 544 CA GLY A 71 6.915 -6.700 3.235 1.00 0.00 C ATOM 545 C GLY A 71 5.504 -7.080 3.328 1.00 0.00 C ATOM 546 O GLY A 71 5.181 -8.158 3.797 1.00 0.00 O ATOM 0 H GLY A 71 7.202 -4.603 3.642 1.00 0.00 H new ATOM 0 HA2 GLY A 71 7.398 -7.337 2.494 1.00 0.00 H new ATOM 0 HA3 GLY A 71 7.394 -6.905 4.192 1.00 0.00 H new ATOM 550 N LEU A 72 4.677 -6.327 2.778 1.00 0.00 N ATOM 551 CA LEU A 72 3.326 -6.777 2.713 1.00 0.00 C ATOM 552 C LEU A 72 3.271 -7.090 1.234 1.00 0.00 C ATOM 553 O LEU A 72 3.058 -8.227 0.807 1.00 0.00 O ATOM 554 CB LEU A 72 2.366 -5.723 3.238 1.00 0.00 C ATOM 555 CG LEU A 72 2.841 -5.213 4.638 1.00 0.00 C ATOM 556 CD1 LEU A 72 1.670 -5.094 5.590 1.00 0.00 C ATOM 557 CD2 LEU A 72 3.855 -6.154 5.310 1.00 0.00 C ATOM 0 H LEU A 72 4.873 -5.414 2.367 1.00 0.00 H new ATOM 0 HA LEU A 72 3.031 -7.624 3.332 1.00 0.00 H new ATOM 0 HB2 LEU A 72 2.311 -4.889 2.538 1.00 0.00 H new ATOM 0 HB3 LEU A 72 1.362 -6.141 3.316 1.00 0.00 H new ATOM 0 HG LEU A 72 3.310 -4.248 4.446 1.00 0.00 H new ATOM 0 HD11 LEU A 72 2.023 -4.738 6.558 1.00 0.00 H new ATOM 0 HD12 LEU A 72 0.943 -4.389 5.187 1.00 0.00 H new ATOM 0 HD13 LEU A 72 1.200 -6.070 5.712 1.00 0.00 H new ATOM 0 HD21 LEU A 72 4.146 -5.745 6.278 1.00 0.00 H new ATOM 0 HD22 LEU A 72 3.402 -7.135 5.452 1.00 0.00 H new ATOM 0 HD23 LEU A 72 4.737 -6.250 4.677 1.00 0.00 H new ATOM 569 N TYR A 73 3.710 -6.163 0.444 1.00 0.00 N ATOM 570 CA TYR A 73 3.882 -6.501 -0.971 1.00 0.00 C ATOM 571 C TYR A 73 4.782 -7.775 -0.910 1.00 0.00 C ATOM 572 O TYR A 73 4.642 -8.717 -1.689 1.00 0.00 O ATOM 573 CB TYR A 73 4.478 -5.326 -1.758 1.00 0.00 C ATOM 574 CG TYR A 73 3.777 -3.956 -1.470 1.00 0.00 C ATOM 575 CD1 TYR A 73 2.880 -3.742 -0.378 1.00 0.00 C ATOM 576 CD2 TYR A 73 4.092 -2.852 -2.289 1.00 0.00 C ATOM 577 CE1 TYR A 73 2.338 -2.464 -0.147 1.00 0.00 C ATOM 578 CE2 TYR A 73 3.546 -1.587 -2.029 1.00 0.00 C ATOM 579 CZ TYR A 73 2.681 -1.402 -0.967 1.00 0.00 C ATOM 580 OH TYR A 73 2.164 -0.157 -0.721 1.00 0.00 O ATOM 0 H TYR A 73 3.951 -5.209 0.714 1.00 0.00 H new ATOM 0 HA TYR A 73 2.955 -6.698 -1.509 1.00 0.00 H new ATOM 0 HB2 TYR A 73 5.538 -5.239 -1.518 1.00 0.00 H new ATOM 0 HB3 TYR A 73 4.409 -5.542 -2.824 1.00 0.00 H new ATOM 0 HD1 TYR A 73 2.617 -4.564 0.272 1.00 0.00 H new ATOM 0 HD2 TYR A 73 4.762 -2.982 -3.126 1.00 0.00 H new ATOM 0 HE1 TYR A 73 1.652 -2.311 0.673 1.00 0.00 H new ATOM 0 HE2 TYR A 73 3.803 -0.751 -2.663 1.00 0.00 H new ATOM 0 HH TYR A 73 2.517 0.479 -1.377 1.00 0.00 H new ATOM 590 N VAL A 74 5.579 -7.897 0.164 1.00 0.00 N ATOM 591 CA VAL A 74 6.303 -9.200 0.374 1.00 0.00 C ATOM 592 C VAL A 74 5.318 -10.116 1.133 1.00 0.00 C ATOM 593 O VAL A 74 5.322 -11.309 0.925 1.00 0.00 O ATOM 594 CB VAL A 74 7.607 -9.076 1.171 1.00 0.00 C ATOM 595 CG1 VAL A 74 8.348 -10.414 1.137 1.00 0.00 C ATOM 596 CG2 VAL A 74 8.505 -8.006 0.549 1.00 0.00 C ATOM 0 H VAL A 74 5.744 -7.176 0.866 1.00 0.00 H new ATOM 0 HA VAL A 74 6.602 -9.594 -0.597 1.00 0.00 H new ATOM 0 HB VAL A 74 7.368 -8.799 2.198 1.00 0.00 H new ATOM 0 HG11 VAL A 74 9.276 -10.330 1.703 1.00 0.00 H new ATOM 0 HG12 VAL A 74 7.722 -11.188 1.580 1.00 0.00 H new ATOM 0 HG13 VAL A 74 8.575 -10.678 0.104 1.00 0.00 H new ATOM 0 HG21 VAL A 74 9.428 -7.927 1.123 1.00 0.00 H new ATOM 0 HG22 VAL A 74 8.740 -8.281 -0.479 1.00 0.00 H new ATOM 0 HG23 VAL A 74 7.988 -7.046 0.559 1.00 0.00 H new ATOM 606 N MET A 75 4.426 -9.536 1.968 1.00 0.00 N ATOM 607 CA MET A 75 3.348 -10.341 2.685 1.00 0.00 C ATOM 608 C MET A 75 3.006 -11.481 1.730 1.00 0.00 C ATOM 609 O MET A 75 2.817 -12.617 2.121 1.00 0.00 O ATOM 610 CB MET A 75 2.062 -9.547 2.977 1.00 0.00 C ATOM 611 CG MET A 75 1.994 -9.219 4.468 1.00 0.00 C ATOM 612 SD MET A 75 1.591 -10.718 5.397 1.00 0.00 S ATOM 613 CE MET A 75 0.519 -9.942 6.631 1.00 0.00 C ATOM 0 H MET A 75 4.410 -8.537 2.175 1.00 0.00 H new ATOM 0 HA MET A 75 3.726 -10.659 3.657 1.00 0.00 H new ATOM 0 HB2 MET A 75 2.048 -8.628 2.391 1.00 0.00 H new ATOM 0 HB3 MET A 75 1.188 -10.128 2.681 1.00 0.00 H new ATOM 0 HG2 MET A 75 2.948 -8.814 4.806 1.00 0.00 H new ATOM 0 HG3 MET A 75 1.240 -8.453 4.649 1.00 0.00 H new ATOM 0 HE1 MET A 75 0.509 -10.548 7.537 1.00 0.00 H new ATOM 0 HE2 MET A 75 0.895 -8.946 6.865 1.00 0.00 H new ATOM 0 HE3 MET A 75 -0.494 -9.864 6.235 1.00 0.00 H new ATOM 623 N PHE A 76 3.009 -11.172 0.427 1.00 0.00 N ATOM 624 CA PHE A 76 2.778 -12.249 -0.593 1.00 0.00 C ATOM 625 C PHE A 76 4.087 -12.497 -1.299 1.00 0.00 C ATOM 626 O PHE A 76 4.377 -13.610 -1.697 1.00 0.00 O ATOM 627 CB PHE A 76 1.691 -11.921 -1.641 1.00 0.00 C ATOM 628 CG PHE A 76 2.187 -11.004 -2.764 1.00 0.00 C ATOM 629 CD1 PHE A 76 3.251 -11.377 -3.612 1.00 0.00 C ATOM 630 CD2 PHE A 76 1.561 -9.769 -2.961 1.00 0.00 C ATOM 631 CE1 PHE A 76 3.674 -10.512 -4.630 1.00 0.00 C ATOM 632 CE2 PHE A 76 1.989 -8.907 -3.979 1.00 0.00 C ATOM 633 CZ PHE A 76 3.047 -9.278 -4.810 1.00 0.00 C ATOM 0 H PHE A 76 3.159 -10.237 0.048 1.00 0.00 H new ATOM 0 HA PHE A 76 2.413 -13.126 -0.058 1.00 0.00 H new ATOM 0 HB2 PHE A 76 1.324 -12.850 -2.076 1.00 0.00 H new ATOM 0 HB3 PHE A 76 0.846 -11.447 -1.141 1.00 0.00 H new ATOM 0 HD1 PHE A 76 3.740 -12.330 -3.476 1.00 0.00 H new ATOM 0 HD2 PHE A 76 0.740 -9.477 -2.323 1.00 0.00 H new ATOM 0 HE1 PHE A 76 4.488 -10.801 -5.278 1.00 0.00 H new ATOM 0 HE2 PHE A 76 1.500 -7.955 -4.121 1.00 0.00 H new ATOM 0 HZ PHE A 76 3.380 -8.611 -5.591 1.00 0.00 H new ATOM 643 N ALA A 77 4.916 -11.489 -1.443 1.00 0.00 N ATOM 644 CA ALA A 77 6.225 -11.750 -2.096 1.00 0.00 C ATOM 645 C ALA A 77 7.179 -12.258 -1.004 1.00 0.00 C ATOM 646 O ALA A 77 8.341 -11.909 -0.952 1.00 0.00 O ATOM 647 CB ALA A 77 6.780 -10.473 -2.736 1.00 0.00 C ATOM 0 H ALA A 77 4.746 -10.528 -1.145 1.00 0.00 H new ATOM 0 HA ALA A 77 6.114 -12.487 -2.892 1.00 0.00 H new ATOM 0 HB1 ALA A 77 7.739 -10.689 -3.208 1.00 0.00 H new ATOM 0 HB2 ALA A 77 6.080 -10.109 -3.488 1.00 0.00 H new ATOM 0 HB3 ALA A 77 6.917 -9.711 -1.968 1.00 0.00 H new ATOM 653 N VAL A 78 6.655 -13.070 -0.119 1.00 0.00 N ATOM 654 CA VAL A 78 7.444 -13.625 1.014 1.00 0.00 C ATOM 655 C VAL A 78 8.040 -14.975 0.610 1.00 0.00 C ATOM 656 O VAL A 78 8.969 -15.461 1.223 1.00 0.00 O ATOM 657 CB VAL A 78 6.506 -13.814 2.229 1.00 0.00 C ATOM 658 CG1 VAL A 78 6.520 -12.553 3.096 1.00 0.00 C ATOM 659 CG2 VAL A 78 5.064 -14.089 1.757 1.00 0.00 C ATOM 0 H VAL A 78 5.683 -13.377 -0.140 1.00 0.00 H new ATOM 0 HA VAL A 78 8.253 -12.942 1.274 1.00 0.00 H new ATOM 0 HB VAL A 78 6.860 -14.665 2.811 1.00 0.00 H new ATOM 0 HG11 VAL A 78 5.858 -12.692 3.950 1.00 0.00 H new ATOM 0 HG12 VAL A 78 7.534 -12.366 3.450 1.00 0.00 H new ATOM 0 HG13 VAL A 78 6.178 -11.702 2.506 1.00 0.00 H new ATOM 0 HG21 VAL A 78 4.416 -14.220 2.624 1.00 0.00 H new ATOM 0 HG22 VAL A 78 4.709 -13.247 1.162 1.00 0.00 H new ATOM 0 HG23 VAL A 78 5.046 -14.995 1.151 1.00 0.00 H new