USER MOD reduce.3.24.130724 H: found=0, std=0, add=247, rem=0, adj=7 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 129:sc= 1.86! USER MOD Single : A 11 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 16 MET CE :methyl 160:sc= -1.62 (180deg=-3.38!) USER MOD Single : A 17 MET CE :methyl 169:sc= -9.42! (180deg=-9.83!) USER MOD Single : A 65 MET CE :methyl -121:sc= -9.22! (180deg=-13.5!) USER MOD Single : A 67 CYS SG : rot 180:sc= 0 USER MOD Single : A 73 TYR OH : rot -74:sc= -6.76! USER MOD Single : A 75 MET CE :methyl 166:sc=-0.00728 (180deg=-0.115) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 9 1.191 -14.151 0.772 1.00 0.00 N ATOM 2 CA LEU A 9 -0.269 -13.914 0.595 1.00 0.00 C ATOM 3 C LEU A 9 -0.552 -12.411 0.638 1.00 0.00 C ATOM 4 O LEU A 9 -1.531 -11.962 1.230 1.00 0.00 O ATOM 5 CB LEU A 9 -1.038 -14.610 1.719 1.00 0.00 C ATOM 6 CG LEU A 9 -1.553 -15.963 1.222 1.00 0.00 C ATOM 7 CD1 LEU A 9 -2.192 -16.724 2.387 1.00 0.00 C ATOM 8 CD2 LEU A 9 -2.600 -15.738 0.128 1.00 0.00 C ATOM 0 HA LEU A 9 -0.588 -14.316 -0.367 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -0.390 -14.751 2.584 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -1.872 -13.988 2.043 1.00 0.00 H new ATOM 0 HG LEU A 9 -0.723 -16.543 0.819 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -2.559 -17.688 2.034 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -1.449 -16.883 3.169 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -3.023 -16.144 2.788 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -2.968 -16.701 -0.227 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -3.430 -15.159 0.533 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -2.148 -15.194 -0.701 1.00 0.00 H new ATOM 20 N TYR A 10 0.280 -11.618 0.008 1.00 0.00 N ATOM 21 CA TYR A 10 0.041 -10.150 0.027 1.00 0.00 C ATOM 22 C TYR A 10 -1.130 -9.774 -0.876 1.00 0.00 C ATOM 23 O TYR A 10 -1.233 -8.646 -1.277 1.00 0.00 O ATOM 24 CB TYR A 10 1.288 -9.368 -0.380 1.00 0.00 C ATOM 25 CG TYR A 10 1.059 -7.871 -0.227 1.00 0.00 C ATOM 26 CD1 TYR A 10 0.693 -7.252 0.993 1.00 0.00 C ATOM 27 CD2 TYR A 10 1.175 -7.107 -1.359 1.00 0.00 C ATOM 28 CE1 TYR A 10 0.435 -5.859 0.999 1.00 0.00 C ATOM 29 CE2 TYR A 10 0.941 -5.742 -1.345 1.00 0.00 C ATOM 30 CZ TYR A 10 0.554 -5.115 -0.182 1.00 0.00 C ATOM 31 OH TYR A 10 0.327 -3.758 -0.197 1.00 0.00 O ATOM 0 H TYR A 10 1.103 -11.923 -0.511 1.00 0.00 H new ATOM 0 HA TYR A 10 -0.206 -9.881 1.054 1.00 0.00 H new ATOM 0 HB2 TYR A 10 2.133 -9.676 0.235 1.00 0.00 H new ATOM 0 HB3 TYR A 10 1.546 -9.598 -1.414 1.00 0.00 H new ATOM 0 HD1 TYR A 10 0.612 -7.831 1.901 1.00 0.00 H new ATOM 0 HD2 TYR A 10 1.457 -7.582 -2.287 1.00 0.00 H new ATOM 0 HE1 TYR A 10 0.146 -5.369 1.917 1.00 0.00 H new ATOM 0 HE2 TYR A 10 1.063 -5.167 -2.251 1.00 0.00 H new ATOM 0 HH TYR A 10 1.080 -3.305 -0.631 1.00 0.00 H new ATOM 41 N MET A 11 -2.056 -10.676 -1.127 1.00 0.00 N ATOM 42 CA MET A 11 -3.274 -10.310 -1.901 1.00 0.00 C ATOM 43 C MET A 11 -4.245 -9.842 -0.816 1.00 0.00 C ATOM 44 O MET A 11 -4.540 -8.656 -0.649 1.00 0.00 O ATOM 45 CB MET A 11 -3.834 -11.541 -2.621 1.00 0.00 C ATOM 46 CG MET A 11 -2.695 -12.288 -3.317 1.00 0.00 C ATOM 47 SD MET A 11 -2.988 -12.306 -5.104 1.00 0.00 S ATOM 48 CE MET A 11 -3.679 -13.974 -5.203 1.00 0.00 C ATOM 0 H MET A 11 -2.013 -11.649 -0.825 1.00 0.00 H new ATOM 0 HA MET A 11 -3.090 -9.559 -2.669 1.00 0.00 H new ATOM 0 HB2 MET A 11 -4.331 -12.198 -1.907 1.00 0.00 H new ATOM 0 HB3 MET A 11 -4.584 -11.238 -3.351 1.00 0.00 H new ATOM 0 HG2 MET A 11 -1.742 -11.805 -3.099 1.00 0.00 H new ATOM 0 HG3 MET A 11 -2.630 -13.308 -2.938 1.00 0.00 H new ATOM 0 HE1 MET A 11 -3.936 -14.200 -6.238 1.00 0.00 H new ATOM 0 HE2 MET A 11 -2.943 -14.694 -4.846 1.00 0.00 H new ATOM 0 HE3 MET A 11 -4.575 -14.034 -4.585 1.00 0.00 H new ATOM 58 N ALA A 12 -4.625 -10.758 0.028 1.00 0.00 N ATOM 59 CA ALA A 12 -5.434 -10.363 1.192 1.00 0.00 C ATOM 60 C ALA A 12 -4.486 -9.497 2.017 1.00 0.00 C ATOM 61 O ALA A 12 -4.838 -8.441 2.526 1.00 0.00 O ATOM 62 CB ALA A 12 -5.862 -11.597 1.989 1.00 0.00 C ATOM 0 H ALA A 12 -4.409 -11.752 -0.043 1.00 0.00 H new ATOM 0 HA ALA A 12 -6.350 -9.841 0.914 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -6.459 -11.287 2.846 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -6.454 -12.254 1.352 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -4.977 -12.130 2.337 1.00 0.00 H new ATOM 68 N ALA A 13 -3.237 -9.905 2.091 1.00 0.00 N ATOM 69 CA ALA A 13 -2.275 -9.050 2.816 1.00 0.00 C ATOM 70 C ALA A 13 -2.094 -7.781 1.954 1.00 0.00 C ATOM 71 O ALA A 13 -1.808 -6.688 2.457 1.00 0.00 O ATOM 72 CB ALA A 13 -0.954 -9.787 3.070 1.00 0.00 C ATOM 0 H ALA A 13 -2.864 -10.766 1.691 1.00 0.00 H new ATOM 0 HA ALA A 13 -2.642 -8.783 3.807 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -0.268 -9.130 3.605 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -1.144 -10.678 3.668 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -0.510 -10.077 2.118 1.00 0.00 H new ATOM 78 N ALA A 14 -2.389 -7.888 0.661 1.00 0.00 N ATOM 79 CA ALA A 14 -2.368 -6.669 -0.198 1.00 0.00 C ATOM 80 C ALA A 14 -3.293 -5.764 0.530 1.00 0.00 C ATOM 81 O ALA A 14 -2.999 -4.616 0.819 1.00 0.00 O ATOM 82 CB ALA A 14 -2.939 -6.905 -1.603 1.00 0.00 C ATOM 0 H ALA A 14 -2.637 -8.756 0.186 1.00 0.00 H new ATOM 0 HA ALA A 14 -1.352 -6.305 -0.350 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -2.894 -5.978 -2.175 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -2.354 -7.673 -2.109 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -3.976 -7.232 -1.524 1.00 0.00 H new ATOM 88 N VAL A 15 -4.389 -6.338 0.938 1.00 0.00 N ATOM 89 CA VAL A 15 -5.307 -5.563 1.764 1.00 0.00 C ATOM 90 C VAL A 15 -4.503 -5.192 3.001 1.00 0.00 C ATOM 91 O VAL A 15 -4.455 -4.053 3.382 1.00 0.00 O ATOM 92 CB VAL A 15 -6.541 -6.384 2.151 1.00 0.00 C ATOM 93 CG1 VAL A 15 -7.648 -5.439 2.617 1.00 0.00 C ATOM 94 CG2 VAL A 15 -7.032 -7.180 0.940 1.00 0.00 C ATOM 0 H VAL A 15 -4.672 -7.296 0.731 1.00 0.00 H new ATOM 0 HA VAL A 15 -5.682 -4.688 1.233 1.00 0.00 H new ATOM 0 HB VAL A 15 -6.281 -7.073 2.954 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -8.529 -6.019 2.894 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -7.302 -4.871 3.480 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -7.904 -4.753 1.810 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -7.910 -7.763 1.219 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -7.293 -6.493 0.135 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -6.243 -7.852 0.602 1.00 0.00 H new ATOM 104 N MET A 16 -3.817 -6.134 3.627 1.00 0.00 N ATOM 105 CA MET A 16 -3.019 -5.727 4.825 1.00 0.00 C ATOM 106 C MET A 16 -2.311 -4.385 4.526 1.00 0.00 C ATOM 107 O MET A 16 -2.804 -3.310 4.918 1.00 0.00 O ATOM 108 CB MET A 16 -2.108 -6.898 5.376 1.00 0.00 C ATOM 109 CG MET A 16 -0.700 -7.154 4.734 1.00 0.00 C ATOM 110 SD MET A 16 0.260 -8.099 5.945 1.00 0.00 S ATOM 111 CE MET A 16 -1.043 -9.252 6.449 1.00 0.00 C ATOM 0 H MET A 16 -3.778 -7.120 3.370 1.00 0.00 H new ATOM 0 HA MET A 16 -3.676 -5.538 5.674 1.00 0.00 H new ATOM 0 HB2 MET A 16 -1.953 -6.717 6.440 1.00 0.00 H new ATOM 0 HB3 MET A 16 -2.678 -7.823 5.290 1.00 0.00 H new ATOM 0 HG2 MET A 16 -0.796 -7.707 3.799 1.00 0.00 H new ATOM 0 HG3 MET A 16 -0.205 -6.212 4.498 1.00 0.00 H new ATOM 0 HE1 MET A 16 -0.593 -10.130 6.912 1.00 0.00 H new ATOM 0 HE2 MET A 16 -1.704 -8.763 7.165 1.00 0.00 H new ATOM 0 HE3 MET A 16 -1.617 -9.557 5.574 1.00 0.00 H new ATOM 121 N MET A 17 -1.253 -4.346 3.788 1.00 0.00 N ATOM 122 CA MET A 17 -0.692 -2.986 3.518 1.00 0.00 C ATOM 123 C MET A 17 -1.562 -2.323 2.486 1.00 0.00 C ATOM 124 O MET A 17 -2.260 -1.404 2.763 1.00 0.00 O ATOM 125 CB MET A 17 0.721 -3.052 2.958 1.00 0.00 C ATOM 126 CG MET A 17 1.770 -2.284 3.805 1.00 0.00 C ATOM 127 SD MET A 17 1.024 -1.110 4.992 1.00 0.00 S ATOM 128 CE MET A 17 0.629 -2.262 6.328 1.00 0.00 C ATOM 0 H MET A 17 -0.765 -5.141 3.374 1.00 0.00 H new ATOM 0 HA MET A 17 -0.665 -2.435 4.458 1.00 0.00 H new ATOM 0 HB2 MET A 17 1.023 -4.097 2.883 1.00 0.00 H new ATOM 0 HB3 MET A 17 0.719 -2.648 1.946 1.00 0.00 H new ATOM 0 HG2 MET A 17 2.382 -3.002 4.351 1.00 0.00 H new ATOM 0 HG3 MET A 17 2.437 -1.739 3.137 1.00 0.00 H new ATOM 0 HE1 MET A 17 0.345 -1.702 7.219 1.00 0.00 H new ATOM 0 HE2 MET A 17 -0.198 -2.903 6.023 1.00 0.00 H new ATOM 0 HE3 MET A 17 1.502 -2.876 6.549 1.00 0.00 H new ATOM 138 N GLY A 18 -1.496 -2.798 1.289 1.00 0.00 N ATOM 139 CA GLY A 18 -2.295 -2.242 0.159 1.00 0.00 C ATOM 140 C GLY A 18 -3.463 -1.464 0.784 1.00 0.00 C ATOM 141 O GLY A 18 -3.589 -0.271 0.650 1.00 0.00 O ATOM 0 H GLY A 18 -0.898 -3.582 1.027 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -1.683 -1.588 -0.462 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -2.663 -3.041 -0.485 1.00 0.00 H new ATOM 145 N LEU A 19 -4.246 -2.111 1.601 1.00 0.00 N ATOM 146 CA LEU A 19 -5.283 -1.333 2.323 1.00 0.00 C ATOM 147 C LEU A 19 -4.524 -0.230 3.038 1.00 0.00 C ATOM 148 O LEU A 19 -4.588 0.930 2.666 1.00 0.00 O ATOM 149 CB LEU A 19 -5.944 -2.206 3.350 1.00 0.00 C ATOM 150 CG LEU A 19 -7.252 -1.572 3.825 1.00 0.00 C ATOM 151 CD1 LEU A 19 -7.955 -2.517 4.798 1.00 0.00 C ATOM 152 CD2 LEU A 19 -6.950 -0.248 4.527 1.00 0.00 C ATOM 0 H LEU A 19 -4.215 -3.112 1.795 1.00 0.00 H new ATOM 0 HA LEU A 19 -6.049 -0.950 1.648 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -6.142 -3.191 2.927 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -5.274 -2.352 4.198 1.00 0.00 H new ATOM 0 HG LEU A 19 -7.899 -1.390 2.967 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -8.887 -2.064 5.136 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -8.171 -3.461 4.297 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -7.309 -2.702 5.657 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -7.882 0.205 4.866 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -6.302 -0.430 5.384 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -6.451 0.427 3.832 1.00 0.00 H new ATOM 164 N ALA A 20 -3.725 -0.593 4.027 1.00 0.00 N ATOM 165 CA ALA A 20 -2.898 0.453 4.677 1.00 0.00 C ATOM 166 C ALA A 20 -2.131 1.213 3.568 1.00 0.00 C ATOM 167 O ALA A 20 -2.472 2.329 3.241 1.00 0.00 O ATOM 168 CB ALA A 20 -1.906 -0.194 5.645 1.00 0.00 C ATOM 0 H ALA A 20 -3.620 -1.539 4.393 1.00 0.00 H new ATOM 0 HA ALA A 20 -3.530 1.140 5.240 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -1.302 0.580 6.119 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -2.452 -0.747 6.410 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -1.256 -0.877 5.098 1.00 0.00 H new ATOM 174 N ALA A 21 -1.102 0.609 2.981 1.00 0.00 N ATOM 175 CA ALA A 21 -0.321 1.309 1.887 1.00 0.00 C ATOM 176 C ALA A 21 -1.220 1.797 0.770 1.00 0.00 C ATOM 177 O ALA A 21 -1.436 2.969 0.668 1.00 0.00 O ATOM 178 CB ALA A 21 0.826 0.498 1.386 1.00 0.00 C ATOM 0 H ALA A 21 -0.774 -0.329 3.211 1.00 0.00 H new ATOM 0 HA ALA A 21 0.120 2.196 2.343 1.00 0.00 H new ATOM 0 HB1 ALA A 21 1.348 1.050 0.604 1.00 0.00 H new ATOM 0 HB2 ALA A 21 1.513 0.294 2.207 1.00 0.00 H new ATOM 0 HB3 ALA A 21 0.456 -0.444 0.980 1.00 0.00 H new ATOM 184 N ILE A 22 -1.801 0.979 -0.052 1.00 0.00 N ATOM 185 CA ILE A 22 -2.697 1.581 -1.093 1.00 0.00 C ATOM 186 C ILE A 22 -3.573 2.623 -0.382 1.00 0.00 C ATOM 187 O ILE A 22 -3.953 3.624 -0.951 1.00 0.00 O ATOM 188 CB ILE A 22 -3.516 0.507 -1.845 1.00 0.00 C ATOM 189 CG1 ILE A 22 -2.682 0.011 -3.036 1.00 0.00 C ATOM 190 CG2 ILE A 22 -4.833 1.095 -2.365 1.00 0.00 C ATOM 191 CD1 ILE A 22 -1.196 0.010 -2.654 1.00 0.00 C ATOM 0 H ILE A 22 -1.708 -0.037 -0.061 1.00 0.00 H new ATOM 0 HA ILE A 22 -2.112 2.067 -1.874 1.00 0.00 H new ATOM 0 HB ILE A 22 -3.748 -0.312 -1.164 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -2.996 -0.993 -3.321 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -2.846 0.653 -3.901 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -5.394 0.322 -2.891 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -5.423 1.464 -1.526 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -4.620 1.917 -3.048 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -0.603 -0.342 -3.499 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -0.887 1.022 -2.391 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -1.040 -0.651 -1.801 1.00 0.00 H new ATOM 203 N GLY A 23 -3.767 2.439 0.912 1.00 0.00 N ATOM 204 CA GLY A 23 -4.484 3.460 1.722 1.00 0.00 C ATOM 205 C GLY A 23 -3.642 4.727 1.670 1.00 0.00 C ATOM 206 O GLY A 23 -4.055 5.749 1.161 1.00 0.00 O ATOM 0 H GLY A 23 -3.454 1.619 1.432 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -5.482 3.641 1.322 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -4.610 3.120 2.750 1.00 0.00 H new ATOM 210 N ALA A 24 -2.430 4.625 2.128 1.00 0.00 N ATOM 211 CA ALA A 24 -1.494 5.755 2.050 1.00 0.00 C ATOM 212 C ALA A 24 -0.909 5.647 0.636 1.00 0.00 C ATOM 213 O ALA A 24 -1.247 6.414 -0.242 1.00 0.00 O ATOM 214 CB ALA A 24 -0.447 5.585 3.165 1.00 0.00 C ATOM 0 H ALA A 24 -2.048 3.784 2.561 1.00 0.00 H new ATOM 0 HA ALA A 24 -1.935 6.741 2.200 1.00 0.00 H new ATOM 0 HB1 ALA A 24 0.261 6.413 3.129 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -0.946 5.576 4.134 1.00 0.00 H new ATOM 0 HB3 ALA A 24 0.086 4.645 3.023 1.00 0.00 H new ATOM 220 N ALA A 25 -0.095 4.645 0.415 1.00 0.00 N ATOM 221 CA ALA A 25 0.468 4.365 -0.944 1.00 0.00 C ATOM 222 C ALA A 25 -0.515 4.811 -2.037 1.00 0.00 C ATOM 223 O ALA A 25 -0.112 5.264 -3.091 1.00 0.00 O ATOM 224 CB ALA A 25 0.695 2.856 -1.070 1.00 0.00 C ATOM 0 H ALA A 25 0.211 3.993 1.137 1.00 0.00 H new ATOM 0 HA ALA A 25 1.403 4.912 -1.067 1.00 0.00 H new ATOM 0 HB1 ALA A 25 1.105 2.631 -2.054 1.00 0.00 H new ATOM 0 HB2 ALA A 25 1.395 2.528 -0.301 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -0.253 2.334 -0.944 1.00 0.00 H new ATOM 421 N ILE A 63 4.894 4.401 4.889 1.00 0.00 N ATOM 422 CA ILE A 63 5.564 4.269 6.163 1.00 0.00 C ATOM 423 C ILE A 63 5.406 2.754 6.433 1.00 0.00 C ATOM 424 O ILE A 63 6.330 1.976 6.156 1.00 0.00 O ATOM 425 CB ILE A 63 4.843 5.181 7.172 1.00 0.00 C ATOM 426 CG1 ILE A 63 5.532 6.545 7.176 1.00 0.00 C ATOM 427 CG2 ILE A 63 4.920 4.587 8.582 1.00 0.00 C ATOM 428 CD1 ILE A 63 5.681 7.048 5.739 1.00 0.00 C ATOM 0 HA ILE A 63 6.611 4.568 6.215 1.00 0.00 H new ATOM 0 HB ILE A 63 3.796 5.276 6.883 1.00 0.00 H new ATOM 0 HG12 ILE A 63 4.950 7.256 7.763 1.00 0.00 H new ATOM 0 HG13 ILE A 63 6.511 6.468 7.649 1.00 0.00 H new ATOM 0 HG21 ILE A 63 4.405 5.245 9.282 1.00 0.00 H new ATOM 0 HG22 ILE A 63 4.445 3.606 8.590 1.00 0.00 H new ATOM 0 HG23 ILE A 63 5.964 4.487 8.878 1.00 0.00 H new ATOM 0 HD11 ILE A 63 6.173 8.021 5.743 1.00 0.00 H new ATOM 0 HD12 ILE A 63 6.281 6.341 5.166 1.00 0.00 H new ATOM 0 HD13 ILE A 63 4.696 7.141 5.282 1.00 0.00 H new ATOM 440 N PRO A 64 4.202 2.316 6.800 1.00 0.00 N ATOM 441 CA PRO A 64 3.931 0.874 6.953 1.00 0.00 C ATOM 442 C PRO A 64 3.637 0.412 5.543 1.00 0.00 C ATOM 443 O PRO A 64 3.692 -0.741 5.211 1.00 0.00 O ATOM 444 CB PRO A 64 2.540 0.791 7.560 1.00 0.00 C ATOM 445 CG PRO A 64 1.882 2.051 6.973 1.00 0.00 C ATOM 446 CD PRO A 64 2.973 3.137 7.059 1.00 0.00 C ATOM 0 HA PRO A 64 4.718 0.349 7.494 1.00 0.00 H new ATOM 0 HB2 PRO A 64 2.017 -0.120 7.268 1.00 0.00 H new ATOM 0 HB3 PRO A 64 2.565 0.809 8.650 1.00 0.00 H new ATOM 0 HG2 PRO A 64 1.565 1.889 5.943 1.00 0.00 H new ATOM 0 HG3 PRO A 64 0.995 2.335 7.539 1.00 0.00 H new ATOM 0 HD2 PRO A 64 2.835 3.922 6.315 1.00 0.00 H new ATOM 0 HD3 PRO A 64 2.998 3.623 8.034 1.00 0.00 H new ATOM 454 N MET A 65 3.184 1.385 4.769 1.00 0.00 N ATOM 455 CA MET A 65 2.701 1.176 3.426 1.00 0.00 C ATOM 456 C MET A 65 3.761 0.492 2.630 1.00 0.00 C ATOM 457 O MET A 65 3.554 -0.545 2.096 1.00 0.00 O ATOM 458 CB MET A 65 2.358 2.517 2.811 1.00 0.00 C ATOM 459 CG MET A 65 1.734 3.488 3.854 1.00 0.00 C ATOM 460 SD MET A 65 0.131 2.880 4.458 1.00 0.00 S ATOM 461 CE MET A 65 0.032 3.897 5.956 1.00 0.00 C ATOM 0 H MET A 65 3.144 2.359 5.069 1.00 0.00 H new ATOM 0 HA MET A 65 1.807 0.552 3.435 1.00 0.00 H new ATOM 0 HB2 MET A 65 3.258 2.965 2.390 1.00 0.00 H new ATOM 0 HB3 MET A 65 1.660 2.371 1.987 1.00 0.00 H new ATOM 0 HG2 MET A 65 2.418 3.609 4.694 1.00 0.00 H new ATOM 0 HG3 MET A 65 1.604 4.472 3.404 1.00 0.00 H new ATOM 0 HE1 MET A 65 -0.044 3.251 6.830 1.00 0.00 H new ATOM 0 HE2 MET A 65 0.927 4.514 6.037 1.00 0.00 H new ATOM 0 HE3 MET A 65 -0.847 4.539 5.902 1.00 0.00 H new ATOM 471 N ILE A 66 4.917 1.050 2.551 1.00 0.00 N ATOM 472 CA ILE A 66 5.949 0.357 1.770 1.00 0.00 C ATOM 473 C ILE A 66 7.002 -0.235 2.695 1.00 0.00 C ATOM 474 O ILE A 66 7.771 -1.058 2.261 1.00 0.00 O ATOM 475 CB ILE A 66 6.532 1.310 0.738 1.00 0.00 C ATOM 476 CG1 ILE A 66 5.378 1.770 -0.167 1.00 0.00 C ATOM 477 CG2 ILE A 66 7.587 0.581 -0.097 1.00 0.00 C ATOM 478 CD1 ILE A 66 5.831 2.950 -1.027 1.00 0.00 C ATOM 0 H ILE A 66 5.189 1.934 2.981 1.00 0.00 H new ATOM 0 HA ILE A 66 5.510 -0.479 1.226 1.00 0.00 H new ATOM 0 HB ILE A 66 7.005 2.164 1.223 1.00 0.00 H new ATOM 0 HG12 ILE A 66 5.054 0.947 -0.804 1.00 0.00 H new ATOM 0 HG13 ILE A 66 4.521 2.059 0.441 1.00 0.00 H new ATOM 0 HG21 ILE A 66 8.003 1.266 -0.836 1.00 0.00 H new ATOM 0 HG22 ILE A 66 8.384 0.223 0.555 1.00 0.00 H new ATOM 0 HG23 ILE A 66 7.127 -0.266 -0.606 1.00 0.00 H new ATOM 0 HD11 ILE A 66 5.009 3.271 -1.666 1.00 0.00 H new ATOM 0 HD12 ILE A 66 6.133 3.775 -0.382 1.00 0.00 H new ATOM 0 HD13 ILE A 66 6.675 2.646 -1.647 1.00 0.00 H new ATOM 490 N CYS A 67 6.981 0.074 3.988 1.00 0.00 N ATOM 491 CA CYS A 67 7.938 -0.607 4.899 1.00 0.00 C ATOM 492 C CYS A 67 7.219 -1.895 5.256 1.00 0.00 C ATOM 493 O CYS A 67 7.689 -3.028 5.119 1.00 0.00 O ATOM 494 CB CYS A 67 8.180 0.232 6.157 1.00 0.00 C ATOM 495 SG CYS A 67 9.644 -0.387 7.022 1.00 0.00 S ATOM 0 H CYS A 67 6.355 0.751 4.425 1.00 0.00 H new ATOM 0 HA CYS A 67 8.917 -0.767 4.446 1.00 0.00 H new ATOM 0 HB2 CYS A 67 8.319 1.279 5.888 1.00 0.00 H new ATOM 0 HB3 CYS A 67 7.310 0.184 6.812 1.00 0.00 H new ATOM 0 HG CYS A 67 9.852 0.326 8.089 1.00 0.00 H new ATOM 501 N VAL A 68 6.013 -1.747 5.626 1.00 0.00 N ATOM 502 CA VAL A 68 5.265 -2.952 5.881 1.00 0.00 C ATOM 503 C VAL A 68 4.707 -3.372 4.553 1.00 0.00 C ATOM 504 O VAL A 68 4.760 -4.526 4.240 1.00 0.00 O ATOM 505 CB VAL A 68 4.280 -2.704 6.987 1.00 0.00 C ATOM 506 CG1 VAL A 68 3.630 -4.022 7.420 1.00 0.00 C ATOM 507 CG2 VAL A 68 5.157 -2.149 8.092 1.00 0.00 C ATOM 0 H VAL A 68 5.522 -0.863 5.760 1.00 0.00 H new ATOM 0 HA VAL A 68 5.854 -3.788 6.258 1.00 0.00 H new ATOM 0 HB VAL A 68 3.462 -2.039 6.709 1.00 0.00 H new ATOM 0 HG11 VAL A 68 2.918 -3.830 8.222 1.00 0.00 H new ATOM 0 HG12 VAL A 68 3.110 -4.467 6.572 1.00 0.00 H new ATOM 0 HG13 VAL A 68 4.399 -4.708 7.774 1.00 0.00 H new ATOM 0 HG21 VAL A 68 4.544 -1.926 8.965 1.00 0.00 H new ATOM 0 HG22 VAL A 68 5.915 -2.885 8.359 1.00 0.00 H new ATOM 0 HG23 VAL A 68 5.643 -1.236 7.747 1.00 0.00 H new ATOM 517 N GLY A 69 4.341 -2.460 3.664 1.00 0.00 N ATOM 518 CA GLY A 69 3.981 -2.954 2.321 1.00 0.00 C ATOM 519 C GLY A 69 5.267 -3.507 1.842 1.00 0.00 C ATOM 520 O GLY A 69 5.327 -4.363 0.987 1.00 0.00 O ATOM 0 H GLY A 69 4.283 -1.453 3.815 1.00 0.00 H new ATOM 0 HA2 GLY A 69 3.200 -3.713 2.361 1.00 0.00 H new ATOM 0 HA3 GLY A 69 3.615 -2.155 1.677 1.00 0.00 H new ATOM 524 N LEU A 70 6.340 -3.087 2.465 1.00 0.00 N ATOM 525 CA LEU A 70 7.564 -3.701 2.092 1.00 0.00 C ATOM 526 C LEU A 70 7.286 -5.166 2.310 1.00 0.00 C ATOM 527 O LEU A 70 7.361 -5.973 1.409 1.00 0.00 O ATOM 528 CB LEU A 70 8.726 -3.272 2.999 1.00 0.00 C ATOM 529 CG LEU A 70 10.021 -3.194 2.190 1.00 0.00 C ATOM 530 CD1 LEU A 70 10.940 -2.135 2.798 1.00 0.00 C ATOM 531 CD2 LEU A 70 10.721 -4.554 2.220 1.00 0.00 C ATOM 0 H LEU A 70 6.384 -2.368 3.187 1.00 0.00 H new ATOM 0 HA LEU A 70 7.859 -3.436 1.077 1.00 0.00 H new ATOM 0 HB2 LEU A 70 8.509 -2.303 3.448 1.00 0.00 H new ATOM 0 HB3 LEU A 70 8.841 -3.983 3.817 1.00 0.00 H new ATOM 0 HG LEU A 70 9.790 -2.925 1.159 1.00 0.00 H new ATOM 0 HD11 LEU A 70 11.863 -2.080 2.221 1.00 0.00 H new ATOM 0 HD12 LEU A 70 10.441 -1.166 2.779 1.00 0.00 H new ATOM 0 HD13 LEU A 70 11.172 -2.403 3.829 1.00 0.00 H new ATOM 0 HD21 LEU A 70 11.645 -4.501 1.644 1.00 0.00 H new ATOM 0 HD22 LEU A 70 10.952 -4.822 3.251 1.00 0.00 H new ATOM 0 HD23 LEU A 70 10.066 -5.310 1.787 1.00 0.00 H new ATOM 543 N GLY A 71 6.867 -5.488 3.512 1.00 0.00 N ATOM 544 CA GLY A 71 6.515 -6.933 3.798 1.00 0.00 C ATOM 545 C GLY A 71 5.131 -7.299 3.463 1.00 0.00 C ATOM 546 O GLY A 71 4.745 -8.446 3.623 1.00 0.00 O ATOM 0 H GLY A 71 6.753 -4.841 4.292 1.00 0.00 H new ATOM 0 HA2 GLY A 71 7.194 -7.577 3.239 1.00 0.00 H new ATOM 0 HA3 GLY A 71 6.685 -7.133 4.856 1.00 0.00 H new ATOM 550 N LEU A 72 4.401 -6.439 2.921 1.00 0.00 N ATOM 551 CA LEU A 72 3.098 -6.861 2.507 1.00 0.00 C ATOM 552 C LEU A 72 3.258 -6.891 0.978 1.00 0.00 C ATOM 553 O LEU A 72 3.275 -7.973 0.366 1.00 0.00 O ATOM 554 CB LEU A 72 2.054 -5.944 3.119 1.00 0.00 C ATOM 555 CG LEU A 72 2.467 -5.639 4.575 1.00 0.00 C ATOM 556 CD1 LEU A 72 1.354 -4.973 5.366 1.00 0.00 C ATOM 557 CD2 LEU A 72 2.887 -6.922 5.292 1.00 0.00 C ATOM 0 H LEU A 72 4.644 -5.464 2.745 1.00 0.00 H new ATOM 0 HA LEU A 72 2.736 -7.833 2.841 1.00 0.00 H new ATOM 0 HB2 LEU A 72 1.977 -5.020 2.545 1.00 0.00 H new ATOM 0 HB3 LEU A 72 1.072 -6.417 3.094 1.00 0.00 H new ATOM 0 HG LEU A 72 3.307 -4.946 4.521 1.00 0.00 H new ATOM 0 HD11 LEU A 72 1.696 -4.780 6.383 1.00 0.00 H new ATOM 0 HD12 LEU A 72 1.082 -4.031 4.889 1.00 0.00 H new ATOM 0 HD13 LEU A 72 0.484 -5.630 5.394 1.00 0.00 H new ATOM 0 HD21 LEU A 72 3.175 -6.688 6.317 1.00 0.00 H new ATOM 0 HD22 LEU A 72 2.053 -7.624 5.300 1.00 0.00 H new ATOM 0 HD23 LEU A 72 3.733 -7.370 4.771 1.00 0.00 H new ATOM 569 N TYR A 73 3.543 -5.781 0.348 1.00 0.00 N ATOM 570 CA TYR A 73 3.879 -5.890 -1.099 1.00 0.00 C ATOM 571 C TYR A 73 4.911 -7.064 -1.167 1.00 0.00 C ATOM 572 O TYR A 73 4.922 -7.871 -2.096 1.00 0.00 O ATOM 573 CB TYR A 73 4.452 -4.575 -1.643 1.00 0.00 C ATOM 574 CG TYR A 73 3.452 -3.391 -1.538 1.00 0.00 C ATOM 575 CD1 TYR A 73 2.321 -3.294 -2.388 1.00 0.00 C ATOM 576 CD2 TYR A 73 3.697 -2.340 -0.629 1.00 0.00 C ATOM 577 CE1 TYR A 73 1.468 -2.175 -2.304 1.00 0.00 C ATOM 578 CE2 TYR A 73 2.847 -1.227 -0.572 1.00 0.00 C ATOM 579 CZ TYR A 73 1.742 -1.149 -1.402 1.00 0.00 C ATOM 580 OH TYR A 73 0.933 -0.039 -1.351 1.00 0.00 O ATOM 0 H TYR A 73 3.558 -4.844 0.751 1.00 0.00 H new ATOM 0 HA TYR A 73 3.005 -6.085 -1.720 1.00 0.00 H new ATOM 0 HB2 TYR A 73 5.361 -4.326 -1.095 1.00 0.00 H new ATOM 0 HB3 TYR A 73 4.736 -4.712 -2.686 1.00 0.00 H new ATOM 0 HD1 TYR A 73 2.113 -4.078 -3.101 1.00 0.00 H new ATOM 0 HD2 TYR A 73 4.550 -2.394 0.031 1.00 0.00 H new ATOM 0 HE1 TYR A 73 0.598 -2.113 -2.941 1.00 0.00 H new ATOM 0 HE2 TYR A 73 3.055 -0.427 0.123 1.00 0.00 H new ATOM 0 HH TYR A 73 1.105 0.527 -2.132 1.00 0.00 H new ATOM 590 N VAL A 74 5.671 -7.274 -0.085 1.00 0.00 N ATOM 591 CA VAL A 74 6.534 -8.498 -0.059 1.00 0.00 C ATOM 592 C VAL A 74 5.664 -9.629 0.510 1.00 0.00 C ATOM 593 O VAL A 74 5.835 -10.763 0.129 1.00 0.00 O ATOM 594 CB VAL A 74 7.824 -8.335 0.754 1.00 0.00 C ATOM 595 CG1 VAL A 74 8.470 -9.702 0.964 1.00 0.00 C ATOM 596 CG2 VAL A 74 8.802 -7.444 -0.019 1.00 0.00 C ATOM 0 H VAL A 74 5.720 -6.672 0.737 1.00 0.00 H new ATOM 0 HA VAL A 74 6.879 -8.712 -1.070 1.00 0.00 H new ATOM 0 HB VAL A 74 7.587 -7.884 1.717 1.00 0.00 H new ATOM 0 HG11 VAL A 74 9.387 -9.586 1.542 1.00 0.00 H new ATOM 0 HG12 VAL A 74 7.781 -10.351 1.504 1.00 0.00 H new ATOM 0 HG13 VAL A 74 8.704 -10.146 -0.003 1.00 0.00 H new ATOM 0 HG21 VAL A 74 9.720 -7.326 0.557 1.00 0.00 H new ATOM 0 HG22 VAL A 74 9.033 -7.905 -0.980 1.00 0.00 H new ATOM 0 HG23 VAL A 74 8.350 -6.466 -0.185 1.00 0.00 H new ATOM 606 N MET A 75 4.673 -9.311 1.372 1.00 0.00 N ATOM 607 CA MET A 75 3.703 -10.362 1.882 1.00 0.00 C ATOM 608 C MET A 75 3.566 -11.364 0.746 1.00 0.00 C ATOM 609 O MET A 75 3.560 -12.565 0.940 1.00 0.00 O ATOM 610 CB MET A 75 2.300 -9.832 2.199 1.00 0.00 C ATOM 611 CG MET A 75 2.096 -9.811 3.709 1.00 0.00 C ATOM 612 SD MET A 75 1.671 -11.472 4.285 1.00 0.00 S ATOM 613 CE MET A 75 3.062 -11.681 5.422 1.00 0.00 C ATOM 0 H MET A 75 4.508 -8.371 1.733 1.00 0.00 H new ATOM 0 HA MET A 75 4.094 -10.766 2.816 1.00 0.00 H new ATOM 0 HB2 MET A 75 2.177 -8.829 1.790 1.00 0.00 H new ATOM 0 HB3 MET A 75 1.546 -10.463 1.728 1.00 0.00 H new ATOM 0 HG2 MET A 75 3.003 -9.464 4.204 1.00 0.00 H new ATOM 0 HG3 MET A 75 1.303 -9.110 3.970 1.00 0.00 H new ATOM 0 HE1 MET A 75 2.873 -12.533 6.075 1.00 0.00 H new ATOM 0 HE2 MET A 75 3.975 -11.856 4.852 1.00 0.00 H new ATOM 0 HE3 MET A 75 3.178 -10.780 6.025 1.00 0.00 H new ATOM 623 N PHE A 76 3.554 -10.845 -0.483 1.00 0.00 N ATOM 624 CA PHE A 76 3.529 -11.768 -1.662 1.00 0.00 C ATOM 625 C PHE A 76 4.895 -11.725 -2.298 1.00 0.00 C ATOM 626 O PHE A 76 5.368 -12.713 -2.824 1.00 0.00 O ATOM 627 CB PHE A 76 2.456 -11.430 -2.713 1.00 0.00 C ATOM 628 CG PHE A 76 2.828 -10.242 -3.604 1.00 0.00 C ATOM 629 CD1 PHE A 76 4.002 -10.240 -4.389 1.00 0.00 C ATOM 630 CD2 PHE A 76 1.980 -9.135 -3.647 1.00 0.00 C ATOM 631 CE1 PHE A 76 4.309 -9.133 -5.192 1.00 0.00 C ATOM 632 CE2 PHE A 76 2.293 -8.029 -4.449 1.00 0.00 C ATOM 633 CZ PHE A 76 3.457 -8.026 -5.218 1.00 0.00 C ATOM 0 H PHE A 76 3.560 -9.849 -0.702 1.00 0.00 H new ATOM 0 HA PHE A 76 3.269 -12.762 -1.297 1.00 0.00 H new ATOM 0 HB2 PHE A 76 2.285 -12.305 -3.340 1.00 0.00 H new ATOM 0 HB3 PHE A 76 1.516 -11.213 -2.205 1.00 0.00 H new ATOM 0 HD1 PHE A 76 4.664 -11.093 -4.371 1.00 0.00 H new ATOM 0 HD2 PHE A 76 1.075 -9.130 -3.058 1.00 0.00 H new ATOM 0 HE1 PHE A 76 5.207 -9.136 -5.792 1.00 0.00 H new ATOM 0 HE2 PHE A 76 1.631 -7.176 -4.472 1.00 0.00 H new ATOM 0 HZ PHE A 76 3.699 -7.171 -5.831 1.00 0.00 H new ATOM 643 N ALA A 77 5.571 -10.600 -2.232 1.00 0.00 N ATOM 644 CA ALA A 77 6.940 -10.574 -2.804 1.00 0.00 C ATOM 645 C ALA A 77 7.888 -11.064 -1.701 1.00 0.00 C ATOM 646 O ALA A 77 8.917 -10.480 -1.428 1.00 0.00 O ATOM 647 CB ALA A 77 7.320 -9.161 -3.256 1.00 0.00 C ATOM 0 H ALA A 77 5.240 -9.728 -1.819 1.00 0.00 H new ATOM 0 HA ALA A 77 7.002 -11.212 -3.685 1.00 0.00 H new ATOM 0 HB1 ALA A 77 8.328 -9.170 -3.671 1.00 0.00 H new ATOM 0 HB2 ALA A 77 6.617 -8.821 -4.017 1.00 0.00 H new ATOM 0 HB3 ALA A 77 7.286 -8.484 -2.402 1.00 0.00 H new ATOM 653 N VAL A 78 7.504 -12.140 -1.057 1.00 0.00 N ATOM 654 CA VAL A 78 8.298 -12.724 0.055 1.00 0.00 C ATOM 655 C VAL A 78 9.169 -13.864 -0.480 1.00 0.00 C ATOM 656 O VAL A 78 10.241 -14.127 0.023 1.00 0.00 O ATOM 657 CB VAL A 78 7.332 -13.276 1.131 1.00 0.00 C ATOM 658 CG1 VAL A 78 7.111 -12.219 2.214 1.00 0.00 C ATOM 659 CG2 VAL A 78 5.973 -13.649 0.498 1.00 0.00 C ATOM 0 H VAL A 78 6.645 -12.648 -1.268 1.00 0.00 H new ATOM 0 HA VAL A 78 8.937 -11.956 0.491 1.00 0.00 H new ATOM 0 HB VAL A 78 7.775 -14.169 1.571 1.00 0.00 H new ATOM 0 HG11 VAL A 78 6.431 -12.610 2.970 1.00 0.00 H new ATOM 0 HG12 VAL A 78 8.065 -11.969 2.678 1.00 0.00 H new ATOM 0 HG13 VAL A 78 6.680 -11.324 1.766 1.00 0.00 H new ATOM 0 HG21 VAL A 78 5.306 -14.035 1.269 1.00 0.00 H new ATOM 0 HG22 VAL A 78 5.528 -12.764 0.044 1.00 0.00 H new ATOM 0 HG23 VAL A 78 6.125 -14.412 -0.266 1.00 0.00 H new