USER MOD reduce.3.24.130724 H: found=0, std=0, add=247, rem=0, adj=8 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 16 MET CE :methyl 142:sc= -2! (180deg=-1.93!) USER MOD Set 1.2: A 17 MET CE :methyl 144:sc= -17.8! (180deg=-20.8!) USER MOD Single : A 10 TYR OH : rot 66:sc= 1.01 USER MOD Single : A 11 MET CE :methyl 157:sc= -3.08 (180deg=-5.93!) USER MOD Single : A 65 MET CE :methyl -110:sc= -9.75! (180deg=-16.4!) USER MOD Single : A 67 CYS SG : rot 180:sc= 0 USER MOD Single : A 73 TYR OH : rot 149:sc= -6.15! USER MOD Single : A 75 MET CE :methyl 171:sc= 0 (180deg=-0.0969) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 9 0.817 -13.737 2.505 1.00 0.00 N ATOM 2 CA LEU A 9 -0.555 -13.512 1.967 1.00 0.00 C ATOM 3 C LEU A 9 -0.711 -12.042 1.573 1.00 0.00 C ATOM 4 O LEU A 9 -1.622 -11.361 2.013 1.00 0.00 O ATOM 5 CB LEU A 9 -1.588 -13.864 3.039 1.00 0.00 C ATOM 6 CG LEU A 9 -2.627 -14.822 2.451 1.00 0.00 C ATOM 7 CD1 LEU A 9 -3.221 -15.678 3.569 1.00 0.00 C ATOM 8 CD2 LEU A 9 -3.739 -14.017 1.781 1.00 0.00 C ATOM 0 HA LEU A 9 -0.711 -14.143 1.092 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -1.096 -14.325 3.896 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -2.076 -12.959 3.400 1.00 0.00 H new ATOM 0 HG LEU A 9 -2.150 -15.468 1.714 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -3.961 -16.360 3.151 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -2.428 -16.252 4.048 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -3.698 -15.033 4.307 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -4.479 -14.698 1.362 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -4.216 -13.372 2.519 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -3.316 -13.406 0.984 1.00 0.00 H new ATOM 20 N TYR A 10 0.160 -11.545 0.729 1.00 0.00 N ATOM 21 CA TYR A 10 0.063 -10.117 0.300 1.00 0.00 C ATOM 22 C TYR A 10 -1.272 -9.853 -0.436 1.00 0.00 C ATOM 23 O TYR A 10 -1.492 -8.766 -0.911 1.00 0.00 O ATOM 24 CB TYR A 10 1.261 -9.759 -0.590 1.00 0.00 C ATOM 25 CG TYR A 10 1.136 -8.350 -1.120 1.00 0.00 C ATOM 26 CD1 TYR A 10 0.559 -7.302 -0.402 1.00 0.00 C ATOM 27 CD2 TYR A 10 1.452 -8.195 -2.434 1.00 0.00 C ATOM 28 CE1 TYR A 10 0.284 -6.095 -1.096 1.00 0.00 C ATOM 29 CE2 TYR A 10 1.233 -6.999 -3.107 1.00 0.00 C ATOM 30 CZ TYR A 10 0.620 -5.955 -2.443 1.00 0.00 C ATOM 31 OH TYR A 10 0.348 -4.775 -3.108 1.00 0.00 O ATOM 0 H TYR A 10 0.934 -12.068 0.319 1.00 0.00 H new ATOM 0 HA TYR A 10 0.083 -9.481 1.185 1.00 0.00 H new ATOM 0 HB2 TYR A 10 2.185 -9.857 -0.020 1.00 0.00 H new ATOM 0 HB3 TYR A 10 1.324 -10.461 -1.422 1.00 0.00 H new ATOM 0 HD1 TYR A 10 0.329 -7.406 0.648 1.00 0.00 H new ATOM 0 HD2 TYR A 10 1.886 -9.026 -2.970 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -0.190 -5.276 -0.576 1.00 0.00 H new ATOM 0 HE2 TYR A 10 1.539 -6.887 -4.137 1.00 0.00 H new ATOM 0 HH TYR A 10 0.894 -4.054 -2.731 1.00 0.00 H new ATOM 41 N MET A 11 -2.189 -10.816 -0.498 1.00 0.00 N ATOM 42 CA MET A 11 -3.528 -10.582 -1.153 1.00 0.00 C ATOM 43 C MET A 11 -4.476 -9.999 -0.080 1.00 0.00 C ATOM 44 O MET A 11 -4.715 -8.790 0.005 1.00 0.00 O ATOM 45 CB MET A 11 -4.087 -11.910 -1.661 1.00 0.00 C ATOM 46 CG MET A 11 -4.562 -11.745 -3.107 1.00 0.00 C ATOM 47 SD MET A 11 -6.339 -12.068 -3.199 1.00 0.00 S ATOM 48 CE MET A 11 -6.839 -10.983 -1.839 1.00 0.00 C ATOM 0 H MET A 11 -2.060 -11.754 -0.120 1.00 0.00 H new ATOM 0 HA MET A 11 -3.431 -9.897 -1.995 1.00 0.00 H new ATOM 0 HB2 MET A 11 -3.322 -12.684 -1.605 1.00 0.00 H new ATOM 0 HB3 MET A 11 -4.915 -12.233 -1.030 1.00 0.00 H new ATOM 0 HG2 MET A 11 -4.346 -10.736 -3.459 1.00 0.00 H new ATOM 0 HG3 MET A 11 -4.023 -12.432 -3.759 1.00 0.00 H new ATOM 0 HE1 MET A 11 -7.885 -10.703 -1.963 1.00 0.00 H new ATOM 0 HE2 MET A 11 -6.713 -11.506 -0.891 1.00 0.00 H new ATOM 0 HE3 MET A 11 -6.220 -10.086 -1.843 1.00 0.00 H new ATOM 58 N ALA A 12 -4.957 -10.826 0.809 1.00 0.00 N ATOM 59 CA ALA A 12 -5.780 -10.271 1.910 1.00 0.00 C ATOM 60 C ALA A 12 -4.834 -9.307 2.613 1.00 0.00 C ATOM 61 O ALA A 12 -5.175 -8.208 3.048 1.00 0.00 O ATOM 62 CB ALA A 12 -6.219 -11.383 2.865 1.00 0.00 C ATOM 0 H ALA A 12 -4.818 -11.836 0.819 1.00 0.00 H new ATOM 0 HA ALA A 12 -6.693 -9.791 1.558 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -6.822 -10.957 3.667 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -6.809 -12.119 2.319 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -5.339 -11.866 3.290 1.00 0.00 H new ATOM 68 N ALA A 13 -3.593 -9.681 2.663 1.00 0.00 N ATOM 69 CA ALA A 13 -2.644 -8.749 3.254 1.00 0.00 C ATOM 70 C ALA A 13 -2.540 -7.590 2.240 1.00 0.00 C ATOM 71 O ALA A 13 -2.430 -6.424 2.602 1.00 0.00 O ATOM 72 CB ALA A 13 -1.315 -9.443 3.546 1.00 0.00 C ATOM 0 H ALA A 13 -3.215 -10.567 2.328 1.00 0.00 H new ATOM 0 HA ALA A 13 -2.962 -8.367 4.224 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -0.620 -8.728 3.987 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -1.479 -10.266 4.242 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -0.895 -9.831 2.618 1.00 0.00 H new ATOM 78 N ALA A 14 -2.695 -7.878 0.949 1.00 0.00 N ATOM 79 CA ALA A 14 -2.739 -6.754 -0.050 1.00 0.00 C ATOM 80 C ALA A 14 -3.601 -5.742 0.633 1.00 0.00 C ATOM 81 O ALA A 14 -3.267 -4.567 0.725 1.00 0.00 O ATOM 82 CB ALA A 14 -3.391 -7.162 -1.375 1.00 0.00 C ATOM 0 H ALA A 14 -2.790 -8.817 0.562 1.00 0.00 H new ATOM 0 HA ALA A 14 -1.739 -6.408 -0.313 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -3.395 -6.311 -2.056 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -2.827 -7.981 -1.821 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -4.416 -7.484 -1.192 1.00 0.00 H new ATOM 88 N VAL A 15 -4.646 -6.259 1.262 1.00 0.00 N ATOM 89 CA VAL A 15 -5.475 -5.374 2.106 1.00 0.00 C ATOM 90 C VAL A 15 -4.491 -4.851 3.154 1.00 0.00 C ATOM 91 O VAL A 15 -4.149 -3.689 3.116 1.00 0.00 O ATOM 92 CB VAL A 15 -6.635 -6.127 2.771 1.00 0.00 C ATOM 93 CG1 VAL A 15 -7.709 -5.120 3.189 1.00 0.00 C ATOM 94 CG2 VAL A 15 -7.245 -7.125 1.780 1.00 0.00 C ATOM 0 H VAL A 15 -4.940 -7.235 1.218 1.00 0.00 H new ATOM 0 HA VAL A 15 -5.950 -4.582 1.527 1.00 0.00 H new ATOM 0 HB VAL A 15 -6.263 -6.665 3.643 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -8.537 -5.647 3.663 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -7.283 -4.405 3.893 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -8.072 -4.589 2.309 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -8.068 -7.656 2.259 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -7.618 -6.589 0.907 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -6.484 -7.840 1.469 1.00 0.00 H new ATOM 104 N MET A 16 -3.950 -5.746 4.017 1.00 0.00 N ATOM 105 CA MET A 16 -2.845 -5.340 5.019 1.00 0.00 C ATOM 106 C MET A 16 -2.324 -3.946 4.573 1.00 0.00 C ATOM 107 O MET A 16 -2.936 -2.885 4.798 1.00 0.00 O ATOM 108 CB MET A 16 -1.717 -6.465 4.898 1.00 0.00 C ATOM 109 CG MET A 16 -0.459 -6.361 5.793 1.00 0.00 C ATOM 110 SD MET A 16 -0.820 -5.410 7.292 1.00 0.00 S ATOM 111 CE MET A 16 0.719 -5.778 8.171 1.00 0.00 C ATOM 0 H MET A 16 -4.225 -6.727 4.067 1.00 0.00 H new ATOM 0 HA MET A 16 -3.179 -5.269 6.054 1.00 0.00 H new ATOM 0 HB2 MET A 16 -2.188 -7.427 5.101 1.00 0.00 H new ATOM 0 HB3 MET A 16 -1.383 -6.487 3.861 1.00 0.00 H new ATOM 0 HG2 MET A 16 -0.115 -7.359 6.063 1.00 0.00 H new ATOM 0 HG3 MET A 16 0.350 -5.884 5.239 1.00 0.00 H new ATOM 0 HE1 MET A 16 1.048 -4.892 8.714 1.00 0.00 H new ATOM 0 HE2 MET A 16 0.550 -6.593 8.874 1.00 0.00 H new ATOM 0 HE3 MET A 16 1.486 -6.070 7.454 1.00 0.00 H new ATOM 121 N MET A 17 -1.253 -3.955 3.867 1.00 0.00 N ATOM 122 CA MET A 17 -0.696 -2.678 3.308 1.00 0.00 C ATOM 123 C MET A 17 -1.625 -2.201 2.212 1.00 0.00 C ATOM 124 O MET A 17 -2.442 -1.360 2.433 1.00 0.00 O ATOM 125 CB MET A 17 0.680 -2.911 2.652 1.00 0.00 C ATOM 126 CG MET A 17 1.870 -2.490 3.525 1.00 0.00 C ATOM 127 SD MET A 17 1.423 -2.117 5.241 1.00 0.00 S ATOM 128 CE MET A 17 1.185 -3.814 5.785 1.00 0.00 C ATOM 0 H MET A 17 -0.718 -4.793 3.639 1.00 0.00 H new ATOM 0 HA MET A 17 -0.599 -1.959 4.122 1.00 0.00 H new ATOM 0 HB2 MET A 17 0.779 -3.968 2.407 1.00 0.00 H new ATOM 0 HB3 MET A 17 0.720 -2.361 1.712 1.00 0.00 H new ATOM 0 HG2 MET A 17 2.613 -3.287 3.518 1.00 0.00 H new ATOM 0 HG3 MET A 17 2.340 -1.612 3.083 1.00 0.00 H new ATOM 0 HE1 MET A 17 1.526 -3.917 6.815 1.00 0.00 H new ATOM 0 HE2 MET A 17 0.127 -4.070 5.726 1.00 0.00 H new ATOM 0 HE3 MET A 17 1.757 -4.485 5.145 1.00 0.00 H new ATOM 138 N GLY A 18 -1.447 -2.720 1.022 1.00 0.00 N ATOM 139 CA GLY A 18 -2.250 -2.326 -0.171 1.00 0.00 C ATOM 140 C GLY A 18 -3.422 -1.479 0.335 1.00 0.00 C ATOM 141 O GLY A 18 -3.495 -0.289 0.110 1.00 0.00 O ATOM 0 H GLY A 18 -0.745 -3.433 0.825 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -1.641 -1.759 -0.875 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -2.612 -3.208 -0.700 1.00 0.00 H new ATOM 145 N LEU A 19 -4.268 -2.057 1.127 1.00 0.00 N ATOM 146 CA LEU A 19 -5.334 -1.253 1.743 1.00 0.00 C ATOM 147 C LEU A 19 -4.644 -0.111 2.495 1.00 0.00 C ATOM 148 O LEU A 19 -4.592 1.019 2.023 1.00 0.00 O ATOM 149 CB LEU A 19 -6.069 -2.125 2.734 1.00 0.00 C ATOM 150 CG LEU A 19 -7.523 -1.673 2.862 1.00 0.00 C ATOM 151 CD1 LEU A 19 -8.170 -2.362 4.065 1.00 0.00 C ATOM 152 CD2 LEU A 19 -7.568 -0.158 3.060 1.00 0.00 C ATOM 0 H LEU A 19 -4.265 -3.047 1.371 1.00 0.00 H new ATOM 0 HA LEU A 19 -6.035 -0.868 1.002 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -6.032 -3.165 2.411 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -5.579 -2.075 3.706 1.00 0.00 H new ATOM 0 HG LEU A 19 -8.067 -1.940 1.956 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -9.207 -2.039 4.155 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -8.138 -3.443 3.926 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -7.627 -2.096 4.972 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -8.605 0.166 3.151 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -7.024 0.107 3.966 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -7.108 0.335 2.203 1.00 0.00 H new ATOM 164 N ALA A 20 -4.060 -0.409 3.648 1.00 0.00 N ATOM 165 CA ALA A 20 -3.347 0.664 4.388 1.00 0.00 C ATOM 166 C ALA A 20 -2.317 1.325 3.461 1.00 0.00 C ATOM 167 O ALA A 20 -2.435 2.484 3.129 1.00 0.00 O ATOM 168 CB ALA A 20 -2.641 0.061 5.600 1.00 0.00 C ATOM 0 H ALA A 20 -4.054 -1.330 4.087 1.00 0.00 H new ATOM 0 HA ALA A 20 -4.062 1.415 4.725 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -2.117 0.847 6.144 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -3.377 -0.405 6.255 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -1.924 -0.690 5.267 1.00 0.00 H new ATOM 174 N ALA A 21 -1.293 0.596 3.076 1.00 0.00 N ATOM 175 CA ALA A 21 -0.218 1.158 2.195 1.00 0.00 C ATOM 176 C ALA A 21 -0.671 1.464 0.782 1.00 0.00 C ATOM 177 O ALA A 21 -0.512 2.574 0.349 1.00 0.00 O ATOM 178 CB ALA A 21 0.989 0.298 2.257 1.00 0.00 C ATOM 0 H ALA A 21 -1.156 -0.380 3.340 1.00 0.00 H new ATOM 0 HA ALA A 21 0.046 2.139 2.590 1.00 0.00 H new ATOM 0 HB1 ALA A 21 1.765 0.713 1.614 1.00 0.00 H new ATOM 0 HB2 ALA A 21 1.353 0.255 3.284 1.00 0.00 H new ATOM 0 HB3 ALA A 21 0.737 -0.707 1.919 1.00 0.00 H new ATOM 184 N ILE A 22 -1.261 0.597 0.030 1.00 0.00 N ATOM 185 CA ILE A 22 -1.683 1.124 -1.293 1.00 0.00 C ATOM 186 C ILE A 22 -2.634 2.282 -0.961 1.00 0.00 C ATOM 187 O ILE A 22 -2.743 3.240 -1.698 1.00 0.00 O ATOM 188 CB ILE A 22 -2.302 0.047 -2.210 1.00 0.00 C ATOM 189 CG1 ILE A 22 -1.169 -0.734 -2.910 1.00 0.00 C ATOM 190 CG2 ILE A 22 -3.179 0.708 -3.277 1.00 0.00 C ATOM 191 CD1 ILE A 22 0.139 -0.638 -2.103 1.00 0.00 C ATOM 0 H ILE A 22 -1.462 -0.380 0.242 1.00 0.00 H new ATOM 0 HA ILE A 22 -0.834 1.467 -1.884 1.00 0.00 H new ATOM 0 HB ILE A 22 -2.910 -0.628 -1.608 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -1.457 -1.779 -3.022 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -1.013 -0.337 -3.913 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -3.611 -0.059 -3.919 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -3.979 1.270 -2.794 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -2.572 1.385 -3.879 1.00 0.00 H new ATOM 0 HD11 ILE A 22 0.924 -1.195 -2.614 1.00 0.00 H new ATOM 0 HD12 ILE A 22 0.436 0.407 -2.014 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -0.015 -1.058 -1.109 1.00 0.00 H new ATOM 203 N GLY A 23 -3.211 2.249 0.238 1.00 0.00 N ATOM 204 CA GLY A 23 -4.059 3.382 0.711 1.00 0.00 C ATOM 205 C GLY A 23 -3.138 4.547 1.024 1.00 0.00 C ATOM 206 O GLY A 23 -3.446 5.696 0.781 1.00 0.00 O ATOM 0 H GLY A 23 -3.121 1.477 0.899 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -4.784 3.662 -0.053 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -4.625 3.093 1.597 1.00 0.00 H new ATOM 210 N ALA A 24 -1.988 4.232 1.524 1.00 0.00 N ATOM 211 CA ALA A 24 -0.985 5.261 1.826 1.00 0.00 C ATOM 212 C ALA A 24 -0.069 5.311 0.609 1.00 0.00 C ATOM 213 O ALA A 24 -0.195 6.150 -0.264 1.00 0.00 O ATOM 214 CB ALA A 24 -0.198 4.831 3.073 1.00 0.00 C ATOM 0 H ALA A 24 -1.698 3.278 1.740 1.00 0.00 H new ATOM 0 HA ALA A 24 -1.428 6.237 2.024 1.00 0.00 H new ATOM 0 HB1 ALA A 24 0.551 5.587 3.309 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -0.882 4.722 3.915 1.00 0.00 H new ATOM 0 HB3 ALA A 24 0.296 3.878 2.881 1.00 0.00 H new ATOM 220 N ALA A 25 0.810 4.364 0.529 1.00 0.00 N ATOM 221 CA ALA A 25 1.715 4.246 -0.628 1.00 0.00 C ATOM 222 C ALA A 25 0.950 4.464 -1.949 1.00 0.00 C ATOM 223 O ALA A 25 1.545 4.821 -2.946 1.00 0.00 O ATOM 224 CB ALA A 25 2.331 2.837 -0.580 1.00 0.00 C ATOM 0 H ALA A 25 0.940 3.646 1.241 1.00 0.00 H new ATOM 0 HA ALA A 25 2.494 5.008 -0.584 1.00 0.00 H new ATOM 0 HB1 ALA A 25 3.010 2.708 -1.423 1.00 0.00 H new ATOM 0 HB2 ALA A 25 2.882 2.712 0.352 1.00 0.00 H new ATOM 0 HB3 ALA A 25 1.538 2.091 -0.635 1.00 0.00 H new ATOM 421 N ILE A 63 4.798 4.217 4.615 1.00 0.00 N ATOM 422 CA ILE A 63 5.856 4.232 5.619 1.00 0.00 C ATOM 423 C ILE A 63 5.881 2.801 6.172 1.00 0.00 C ATOM 424 O ILE A 63 6.784 2.024 5.849 1.00 0.00 O ATOM 425 CB ILE A 63 5.412 5.296 6.625 1.00 0.00 C ATOM 426 CG1 ILE A 63 6.066 6.628 6.259 1.00 0.00 C ATOM 427 CG2 ILE A 63 5.825 4.913 8.052 1.00 0.00 C ATOM 428 CD1 ILE A 63 5.768 7.660 7.349 1.00 0.00 C ATOM 0 HA ILE A 63 6.864 4.482 5.287 1.00 0.00 H new ATOM 0 HB ILE A 63 4.326 5.377 6.588 1.00 0.00 H new ATOM 0 HG12 ILE A 63 7.143 6.499 6.150 1.00 0.00 H new ATOM 0 HG13 ILE A 63 5.689 6.979 5.298 1.00 0.00 H new ATOM 0 HG21 ILE A 63 5.497 5.687 8.746 1.00 0.00 H new ATOM 0 HG22 ILE A 63 5.363 3.964 8.322 1.00 0.00 H new ATOM 0 HG23 ILE A 63 6.909 4.816 8.103 1.00 0.00 H new ATOM 0 HD11 ILE A 63 6.234 8.610 7.088 1.00 0.00 H new ATOM 0 HD12 ILE A 63 4.690 7.797 7.436 1.00 0.00 H new ATOM 0 HD13 ILE A 63 6.167 7.309 8.301 1.00 0.00 H new ATOM 440 N PRO A 64 4.812 2.418 6.853 1.00 0.00 N ATOM 441 CA PRO A 64 4.649 1.021 7.308 1.00 0.00 C ATOM 442 C PRO A 64 4.130 0.357 6.056 1.00 0.00 C ATOM 443 O PRO A 64 4.107 -0.837 5.871 1.00 0.00 O ATOM 444 CB PRO A 64 3.398 1.043 8.174 1.00 0.00 C ATOM 445 CG PRO A 64 2.590 2.185 7.523 1.00 0.00 C ATOM 446 CD PRO A 64 3.621 3.267 7.209 1.00 0.00 C ATOM 0 HA PRO A 64 5.530 0.588 7.782 1.00 0.00 H new ATOM 0 HB2 PRO A 64 2.863 0.094 8.145 1.00 0.00 H new ATOM 0 HB3 PRO A 64 3.627 1.248 9.220 1.00 0.00 H new ATOM 0 HG2 PRO A 64 2.085 1.846 6.618 1.00 0.00 H new ATOM 0 HG3 PRO A 64 1.819 2.558 8.197 1.00 0.00 H new ATOM 0 HD2 PRO A 64 3.309 3.910 6.386 1.00 0.00 H new ATOM 0 HD3 PRO A 64 3.815 3.915 8.064 1.00 0.00 H new ATOM 454 N MET A 65 3.583 1.233 5.259 1.00 0.00 N ATOM 455 CA MET A 65 2.892 0.940 4.069 1.00 0.00 C ATOM 456 C MET A 65 3.891 0.636 2.989 1.00 0.00 C ATOM 457 O MET A 65 3.618 -0.123 2.111 1.00 0.00 O ATOM 458 CB MET A 65 2.073 2.222 3.849 1.00 0.00 C ATOM 459 CG MET A 65 0.820 2.326 4.778 1.00 0.00 C ATOM 460 SD MET A 65 0.259 0.728 5.423 1.00 0.00 S ATOM 461 CE MET A 65 -0.010 1.234 7.144 1.00 0.00 C ATOM 0 H MET A 65 3.620 2.234 5.452 1.00 0.00 H new ATOM 0 HA MET A 65 2.243 0.065 4.086 1.00 0.00 H new ATOM 0 HB2 MET A 65 2.714 3.087 4.018 1.00 0.00 H new ATOM 0 HB3 MET A 65 1.749 2.263 2.809 1.00 0.00 H new ATOM 0 HG2 MET A 65 1.052 2.985 5.615 1.00 0.00 H new ATOM 0 HG3 MET A 65 0.005 2.791 4.224 1.00 0.00 H new ATOM 0 HE1 MET A 65 0.746 0.774 7.781 1.00 0.00 H new ATOM 0 HE2 MET A 65 0.063 2.319 7.220 1.00 0.00 H new ATOM 0 HE3 MET A 65 -1.000 0.913 7.467 1.00 0.00 H new ATOM 471 N ILE A 66 5.068 1.150 3.071 1.00 0.00 N ATOM 472 CA ILE A 66 6.053 0.778 2.041 1.00 0.00 C ATOM 473 C ILE A 66 7.101 -0.106 2.694 1.00 0.00 C ATOM 474 O ILE A 66 7.735 -0.889 2.022 1.00 0.00 O ATOM 475 CB ILE A 66 6.660 2.013 1.404 1.00 0.00 C ATOM 476 CG1 ILE A 66 5.566 2.665 0.557 1.00 0.00 C ATOM 477 CG2 ILE A 66 7.835 1.612 0.513 1.00 0.00 C ATOM 478 CD1 ILE A 66 6.072 3.988 -0.024 1.00 0.00 C ATOM 0 H ILE A 66 5.389 1.799 3.790 1.00 0.00 H new ATOM 0 HA ILE A 66 5.573 0.226 1.233 1.00 0.00 H new ATOM 0 HB ILE A 66 7.028 2.703 2.164 1.00 0.00 H new ATOM 0 HG12 ILE A 66 5.270 1.994 -0.249 1.00 0.00 H new ATOM 0 HG13 ILE A 66 4.680 2.841 1.166 1.00 0.00 H new ATOM 0 HG21 ILE A 66 8.267 2.503 0.058 1.00 0.00 H new ATOM 0 HG22 ILE A 66 8.592 1.108 1.114 1.00 0.00 H new ATOM 0 HG23 ILE A 66 7.485 0.938 -0.269 1.00 0.00 H new ATOM 0 HD11 ILE A 66 5.286 4.445 -0.626 1.00 0.00 H new ATOM 0 HD12 ILE A 66 6.345 4.661 0.788 1.00 0.00 H new ATOM 0 HD13 ILE A 66 6.945 3.801 -0.649 1.00 0.00 H new ATOM 490 N CYS A 67 7.208 -0.063 4.012 1.00 0.00 N ATOM 491 CA CYS A 67 8.149 -0.985 4.715 1.00 0.00 C ATOM 492 C CYS A 67 7.373 -2.289 4.862 1.00 0.00 C ATOM 493 O CYS A 67 7.832 -3.402 4.617 1.00 0.00 O ATOM 494 CB CYS A 67 8.506 -0.424 6.094 1.00 0.00 C ATOM 495 SG CYS A 67 10.001 0.586 5.967 1.00 0.00 S ATOM 0 H CYS A 67 6.685 0.569 4.618 1.00 0.00 H new ATOM 0 HA CYS A 67 9.084 -1.118 4.171 1.00 0.00 H new ATOM 0 HB2 CYS A 67 7.681 0.176 6.479 1.00 0.00 H new ATOM 0 HB3 CYS A 67 8.664 -1.239 6.800 1.00 0.00 H new ATOM 0 HG CYS A 67 10.302 1.064 7.138 1.00 0.00 H new ATOM 501 N VAL A 68 6.144 -2.154 5.173 1.00 0.00 N ATOM 502 CA VAL A 68 5.324 -3.355 5.236 1.00 0.00 C ATOM 503 C VAL A 68 4.654 -3.456 3.894 1.00 0.00 C ATOM 504 O VAL A 68 4.502 -4.530 3.383 1.00 0.00 O ATOM 505 CB VAL A 68 4.413 -3.302 6.434 1.00 0.00 C ATOM 506 CG1 VAL A 68 3.903 -4.707 6.766 1.00 0.00 C ATOM 507 CG2 VAL A 68 5.301 -2.784 7.551 1.00 0.00 C ATOM 0 H VAL A 68 5.673 -1.274 5.385 1.00 0.00 H new ATOM 0 HA VAL A 68 5.888 -4.273 5.399 1.00 0.00 H new ATOM 0 HB VAL A 68 3.536 -2.676 6.273 1.00 0.00 H new ATOM 0 HG11 VAL A 68 3.245 -4.660 7.634 1.00 0.00 H new ATOM 0 HG12 VAL A 68 3.352 -5.105 5.914 1.00 0.00 H new ATOM 0 HG13 VAL A 68 4.749 -5.358 6.987 1.00 0.00 H new ATOM 0 HG21 VAL A 68 4.722 -2.711 8.472 1.00 0.00 H new ATOM 0 HG22 VAL A 68 6.135 -3.470 7.700 1.00 0.00 H new ATOM 0 HG23 VAL A 68 5.684 -1.799 7.284 1.00 0.00 H new ATOM 517 N GLY A 69 4.401 -2.345 3.208 1.00 0.00 N ATOM 518 CA GLY A 69 3.942 -2.531 1.797 1.00 0.00 C ATOM 519 C GLY A 69 5.134 -3.198 1.222 1.00 0.00 C ATOM 520 O GLY A 69 5.065 -4.035 0.337 1.00 0.00 O ATOM 0 H GLY A 69 4.488 -1.386 3.545 1.00 0.00 H new ATOM 0 HA2 GLY A 69 3.046 -3.148 1.729 1.00 0.00 H new ATOM 0 HA3 GLY A 69 3.716 -1.585 1.305 1.00 0.00 H new ATOM 524 N LEU A 70 6.258 -2.905 1.838 1.00 0.00 N ATOM 525 CA LEU A 70 7.432 -3.600 1.443 1.00 0.00 C ATOM 526 C LEU A 70 7.091 -5.047 1.646 1.00 0.00 C ATOM 527 O LEU A 70 7.133 -5.814 0.725 1.00 0.00 O ATOM 528 CB LEU A 70 8.632 -3.246 2.322 1.00 0.00 C ATOM 529 CG LEU A 70 9.861 -2.983 1.452 1.00 0.00 C ATOM 530 CD1 LEU A 70 11.003 -2.459 2.327 1.00 0.00 C ATOM 531 CD2 LEU A 70 10.294 -4.287 0.778 1.00 0.00 C ATOM 0 H LEU A 70 6.370 -2.217 2.583 1.00 0.00 H new ATOM 0 HA LEU A 70 7.711 -3.348 0.420 1.00 0.00 H new ATOM 0 HB2 LEU A 70 8.406 -2.364 2.922 1.00 0.00 H new ATOM 0 HB3 LEU A 70 8.836 -4.060 3.017 1.00 0.00 H new ATOM 0 HG LEU A 70 9.617 -2.242 0.691 1.00 0.00 H new ATOM 0 HD11 LEU A 70 11.880 -2.271 1.707 1.00 0.00 H new ATOM 0 HD12 LEU A 70 10.695 -1.532 2.810 1.00 0.00 H new ATOM 0 HD13 LEU A 70 11.248 -3.200 3.087 1.00 0.00 H new ATOM 0 HD21 LEU A 70 11.170 -4.102 0.157 1.00 0.00 H new ATOM 0 HD22 LEU A 70 10.539 -5.027 1.540 1.00 0.00 H new ATOM 0 HD23 LEU A 70 9.481 -4.662 0.156 1.00 0.00 H new ATOM 543 N GLY A 71 6.688 -5.407 2.855 1.00 0.00 N ATOM 544 CA GLY A 71 6.298 -6.854 3.085 1.00 0.00 C ATOM 545 C GLY A 71 4.874 -7.113 2.895 1.00 0.00 C ATOM 546 O GLY A 71 4.358 -8.116 3.332 1.00 0.00 O ATOM 0 H GLY A 71 6.613 -4.791 3.664 1.00 0.00 H new ATOM 0 HA2 GLY A 71 6.868 -7.488 2.405 1.00 0.00 H new ATOM 0 HA3 GLY A 71 6.579 -7.141 4.098 1.00 0.00 H new ATOM 550 N LEU A 72 4.278 -6.358 2.109 1.00 0.00 N ATOM 551 CA LEU A 72 2.943 -6.700 1.740 1.00 0.00 C ATOM 552 C LEU A 72 3.184 -7.028 0.298 1.00 0.00 C ATOM 553 O LEU A 72 3.227 -8.186 -0.145 1.00 0.00 O ATOM 554 CB LEU A 72 2.037 -5.525 1.912 1.00 0.00 C ATOM 555 CG LEU A 72 0.714 -5.890 2.592 1.00 0.00 C ATOM 556 CD1 LEU A 72 -0.402 -5.525 1.620 1.00 0.00 C ATOM 557 CD2 LEU A 72 0.589 -7.356 2.967 1.00 0.00 C ATOM 0 H LEU A 72 4.656 -5.505 1.696 1.00 0.00 H new ATOM 0 HA LEU A 72 2.463 -7.491 2.316 1.00 0.00 H new ATOM 0 HB2 LEU A 72 2.546 -4.763 2.503 1.00 0.00 H new ATOM 0 HB3 LEU A 72 1.830 -5.086 0.936 1.00 0.00 H new ATOM 0 HG LEU A 72 0.658 -5.341 3.532 1.00 0.00 H new ATOM 0 HD11 LEU A 72 -1.367 -5.769 2.065 1.00 0.00 H new ATOM 0 HD12 LEU A 72 -0.362 -4.457 1.404 1.00 0.00 H new ATOM 0 HD13 LEU A 72 -0.277 -6.087 0.695 1.00 0.00 H new ATOM 0 HD21 LEU A 72 -0.376 -7.529 3.443 1.00 0.00 H new ATOM 0 HD22 LEU A 72 0.666 -7.969 2.069 1.00 0.00 H new ATOM 0 HD23 LEU A 72 1.388 -7.624 3.659 1.00 0.00 H new ATOM 569 N TYR A 73 3.571 -6.023 -0.401 1.00 0.00 N ATOM 570 CA TYR A 73 4.009 -6.271 -1.756 1.00 0.00 C ATOM 571 C TYR A 73 5.178 -7.295 -1.594 1.00 0.00 C ATOM 572 O TYR A 73 5.456 -8.127 -2.439 1.00 0.00 O ATOM 573 CB TYR A 73 4.382 -4.949 -2.457 1.00 0.00 C ATOM 574 CG TYR A 73 3.658 -3.702 -1.831 1.00 0.00 C ATOM 575 CD1 TYR A 73 2.410 -3.792 -1.150 1.00 0.00 C ATOM 576 CD2 TYR A 73 4.256 -2.431 -1.939 1.00 0.00 C ATOM 577 CE1 TYR A 73 1.807 -2.638 -0.607 1.00 0.00 C ATOM 578 CE2 TYR A 73 3.639 -1.291 -1.391 1.00 0.00 C ATOM 579 CZ TYR A 73 2.427 -1.399 -0.730 1.00 0.00 C ATOM 580 OH TYR A 73 1.834 -0.271 -0.204 1.00 0.00 O ATOM 0 H TYR A 73 3.600 -5.052 -0.089 1.00 0.00 H new ATOM 0 HA TYR A 73 3.243 -6.687 -2.410 1.00 0.00 H new ATOM 0 HB2 TYR A 73 5.461 -4.804 -2.399 1.00 0.00 H new ATOM 0 HB3 TYR A 73 4.126 -5.019 -3.514 1.00 0.00 H new ATOM 0 HD1 TYR A 73 1.922 -4.750 -1.049 1.00 0.00 H new ATOM 0 HD2 TYR A 73 5.202 -2.330 -2.450 1.00 0.00 H new ATOM 0 HE1 TYR A 73 0.860 -2.717 -0.094 1.00 0.00 H new ATOM 0 HE2 TYR A 73 4.114 -0.326 -1.487 1.00 0.00 H new ATOM 0 HH TYR A 73 2.527 0.366 0.069 1.00 0.00 H new ATOM 590 N VAL A 74 5.761 -7.372 -0.417 1.00 0.00 N ATOM 591 CA VAL A 74 6.738 -8.475 -0.203 1.00 0.00 C ATOM 592 C VAL A 74 5.970 -9.544 0.594 1.00 0.00 C ATOM 593 O VAL A 74 6.328 -10.700 0.563 1.00 0.00 O ATOM 594 CB VAL A 74 8.057 -8.049 0.484 1.00 0.00 C ATOM 595 CG1 VAL A 74 8.877 -9.284 0.838 1.00 0.00 C ATOM 596 CG2 VAL A 74 8.869 -7.187 -0.486 1.00 0.00 C ATOM 0 H VAL A 74 5.608 -6.743 0.371 1.00 0.00 H new ATOM 0 HA VAL A 74 7.093 -8.852 -1.162 1.00 0.00 H new ATOM 0 HB VAL A 74 7.826 -7.489 1.390 1.00 0.00 H new ATOM 0 HG11 VAL A 74 9.805 -8.978 1.322 1.00 0.00 H new ATOM 0 HG12 VAL A 74 8.306 -9.918 1.516 1.00 0.00 H new ATOM 0 HG13 VAL A 74 9.108 -9.840 -0.071 1.00 0.00 H new ATOM 0 HG21 VAL A 74 9.801 -6.882 -0.009 1.00 0.00 H new ATOM 0 HG22 VAL A 74 9.092 -7.762 -1.385 1.00 0.00 H new ATOM 0 HG23 VAL A 74 8.293 -6.302 -0.756 1.00 0.00 H new ATOM 606 N MET A 75 4.836 -9.168 1.224 1.00 0.00 N ATOM 607 CA MET A 75 3.957 -10.178 1.923 1.00 0.00 C ATOM 608 C MET A 75 3.999 -11.373 1.002 1.00 0.00 C ATOM 609 O MET A 75 4.097 -12.514 1.404 1.00 0.00 O ATOM 610 CB MET A 75 2.483 -9.791 2.019 1.00 0.00 C ATOM 611 CG MET A 75 2.070 -9.614 3.482 1.00 0.00 C ATOM 612 SD MET A 75 2.604 -11.038 4.473 1.00 0.00 S ATOM 613 CE MET A 75 3.422 -10.106 5.789 1.00 0.00 C ATOM 0 H MET A 75 4.500 -8.206 1.273 1.00 0.00 H new ATOM 0 HA MET A 75 4.316 -10.310 2.944 1.00 0.00 H new ATOM 0 HB2 MET A 75 2.307 -8.865 1.471 1.00 0.00 H new ATOM 0 HB3 MET A 75 1.868 -10.560 1.552 1.00 0.00 H new ATOM 0 HG2 MET A 75 2.510 -8.700 3.882 1.00 0.00 H new ATOM 0 HG3 MET A 75 0.988 -9.503 3.549 1.00 0.00 H new ATOM 0 HE1 MET A 75 3.691 -10.782 6.601 1.00 0.00 H new ATOM 0 HE2 MET A 75 4.323 -9.635 5.395 1.00 0.00 H new ATOM 0 HE3 MET A 75 2.746 -9.338 6.165 1.00 0.00 H new ATOM 623 N PHE A 76 3.979 -11.052 -0.289 1.00 0.00 N ATOM 624 CA PHE A 76 4.087 -12.123 -1.330 1.00 0.00 C ATOM 625 C PHE A 76 5.441 -12.015 -2.005 1.00 0.00 C ATOM 626 O PHE A 76 5.994 -13.012 -2.430 1.00 0.00 O ATOM 627 CB PHE A 76 2.973 -12.054 -2.375 1.00 0.00 C ATOM 628 CG PHE A 76 3.321 -11.127 -3.533 1.00 0.00 C ATOM 629 CD1 PHE A 76 3.831 -9.850 -3.291 1.00 0.00 C ATOM 630 CD2 PHE A 76 3.107 -11.546 -4.851 1.00 0.00 C ATOM 631 CE1 PHE A 76 4.122 -8.989 -4.363 1.00 0.00 C ATOM 632 CE2 PHE A 76 3.404 -10.686 -5.919 1.00 0.00 C ATOM 633 CZ PHE A 76 3.909 -9.409 -5.674 1.00 0.00 C ATOM 0 H PHE A 76 3.893 -10.102 -0.651 1.00 0.00 H new ATOM 0 HA PHE A 76 3.981 -13.085 -0.829 1.00 0.00 H new ATOM 0 HB2 PHE A 76 2.777 -13.055 -2.760 1.00 0.00 H new ATOM 0 HB3 PHE A 76 2.054 -11.710 -1.901 1.00 0.00 H new ATOM 0 HD1 PHE A 76 4.003 -9.523 -2.276 1.00 0.00 H new ATOM 0 HD2 PHE A 76 2.713 -12.532 -5.046 1.00 0.00 H new ATOM 0 HE1 PHE A 76 4.511 -8.000 -4.170 1.00 0.00 H new ATOM 0 HE2 PHE A 76 3.241 -11.014 -6.935 1.00 0.00 H new ATOM 0 HZ PHE A 76 4.134 -8.748 -6.498 1.00 0.00 H new ATOM 643 N ALA A 77 6.038 -10.846 -2.060 1.00 0.00 N ATOM 644 CA ALA A 77 7.400 -10.817 -2.650 1.00 0.00 C ATOM 645 C ALA A 77 8.376 -11.118 -1.498 1.00 0.00 C ATOM 646 O ALA A 77 9.423 -10.519 -1.368 1.00 0.00 O ATOM 647 CB ALA A 77 7.712 -9.460 -3.288 1.00 0.00 C ATOM 0 H ALA A 77 5.659 -9.956 -1.737 1.00 0.00 H new ATOM 0 HA ALA A 77 7.487 -11.553 -3.449 1.00 0.00 H new ATOM 0 HB1 ALA A 77 8.717 -9.478 -3.709 1.00 0.00 H new ATOM 0 HB2 ALA A 77 6.991 -9.256 -4.080 1.00 0.00 H new ATOM 0 HB3 ALA A 77 7.650 -8.679 -2.530 1.00 0.00 H new ATOM 653 N VAL A 78 7.988 -12.050 -0.651 1.00 0.00 N ATOM 654 CA VAL A 78 8.804 -12.443 0.537 1.00 0.00 C ATOM 655 C VAL A 78 9.731 -13.600 0.152 1.00 0.00 C ATOM 656 O VAL A 78 10.898 -13.612 0.496 1.00 0.00 O ATOM 657 CB VAL A 78 7.857 -12.899 1.676 1.00 0.00 C ATOM 658 CG1 VAL A 78 7.512 -11.719 2.587 1.00 0.00 C ATOM 659 CG2 VAL A 78 6.559 -13.489 1.092 1.00 0.00 C ATOM 0 H VAL A 78 7.113 -12.566 -0.743 1.00 0.00 H new ATOM 0 HA VAL A 78 9.400 -11.594 0.873 1.00 0.00 H new ATOM 0 HB VAL A 78 8.370 -13.665 2.258 1.00 0.00 H new ATOM 0 HG11 VAL A 78 6.846 -12.055 3.382 1.00 0.00 H new ATOM 0 HG12 VAL A 78 8.426 -11.318 3.025 1.00 0.00 H new ATOM 0 HG13 VAL A 78 7.017 -10.942 2.004 1.00 0.00 H new ATOM 0 HG21 VAL A 78 5.905 -13.804 1.905 1.00 0.00 H new ATOM 0 HG22 VAL A 78 6.053 -12.733 0.492 1.00 0.00 H new ATOM 0 HG23 VAL A 78 6.799 -14.348 0.466 1.00 0.00 H new