USER MOD reduce.3.24.130724 H: found=0, std=0, add=247, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 249 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 17 MET CE :methyl -176:sc= -3.77! (180deg=-3.88!) USER MOD Set 1.2: A 75 MET CE :methyl 180:sc= -0.703 (180deg=-0.611) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 65 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 67 CYS SG : rot 180:sc= 0 USER MOD Single : A 73 TYR OH : rot -159:sc= -2.96! USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 9 -0.668 -14.151 -0.918 1.00 0.00 N ATOM 2 CA LEU A 9 -1.096 -13.860 0.479 1.00 0.00 C ATOM 3 C LEU A 9 -1.270 -12.352 0.658 1.00 0.00 C ATOM 4 O LEU A 9 -2.187 -11.876 1.340 1.00 0.00 O ATOM 5 CB LEU A 9 -0.032 -14.369 1.455 1.00 0.00 C ATOM 6 CG LEU A 9 -0.705 -14.868 2.733 1.00 0.00 C ATOM 7 CD1 LEU A 9 -1.427 -13.705 3.417 1.00 0.00 C ATOM 8 CD2 LEU A 9 -1.719 -15.959 2.382 1.00 0.00 C ATOM 0 HA LEU A 9 -2.043 -14.361 0.679 1.00 0.00 H new ATOM 0 HB2 LEU A 9 0.542 -15.174 0.996 1.00 0.00 H new ATOM 0 HB3 LEU A 9 0.672 -13.571 1.690 1.00 0.00 H new ATOM 0 HG LEU A 9 0.050 -15.274 3.406 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -1.907 -14.061 4.329 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -0.707 -12.926 3.666 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -2.182 -13.299 2.744 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -2.200 -16.316 3.293 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -2.474 -15.552 1.709 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -1.207 -16.788 1.893 1.00 0.00 H new ATOM 20 N TYR A 10 -0.423 -11.559 0.057 1.00 0.00 N ATOM 21 CA TYR A 10 -0.620 -10.115 0.246 1.00 0.00 C ATOM 22 C TYR A 10 -1.626 -9.565 -0.747 1.00 0.00 C ATOM 23 O TYR A 10 -1.542 -8.455 -1.167 1.00 0.00 O ATOM 24 CB TYR A 10 0.712 -9.327 0.337 1.00 0.00 C ATOM 25 CG TYR A 10 1.085 -8.617 -0.912 1.00 0.00 C ATOM 26 CD1 TYR A 10 0.613 -7.355 -1.172 1.00 0.00 C ATOM 27 CD2 TYR A 10 1.832 -9.294 -1.814 1.00 0.00 C ATOM 28 CE1 TYR A 10 0.902 -6.751 -2.408 1.00 0.00 C ATOM 29 CE2 TYR A 10 2.099 -8.734 -3.074 1.00 0.00 C ATOM 30 CZ TYR A 10 1.626 -7.456 -3.371 1.00 0.00 C ATOM 31 OH TYR A 10 1.881 -6.889 -4.603 1.00 0.00 O ATOM 0 H TYR A 10 0.361 -11.842 -0.530 1.00 0.00 H new ATOM 0 HA TYR A 10 -1.067 -9.964 1.228 1.00 0.00 H new ATOM 0 HB2 TYR A 10 0.637 -8.601 1.146 1.00 0.00 H new ATOM 0 HB3 TYR A 10 1.512 -10.018 0.602 1.00 0.00 H new ATOM 0 HD1 TYR A 10 0.025 -6.830 -0.434 1.00 0.00 H new ATOM 0 HD2 TYR A 10 2.224 -10.269 -1.564 1.00 0.00 H new ATOM 0 HE1 TYR A 10 0.565 -5.745 -2.612 1.00 0.00 H new ATOM 0 HE2 TYR A 10 2.666 -9.289 -3.807 1.00 0.00 H new ATOM 0 HH TYR A 10 2.398 -7.516 -5.151 1.00 0.00 H new ATOM 41 N MET A 11 -2.674 -10.316 -0.991 1.00 0.00 N ATOM 42 CA MET A 11 -3.808 -9.812 -1.810 1.00 0.00 C ATOM 43 C MET A 11 -4.728 -9.246 -0.727 1.00 0.00 C ATOM 44 O MET A 11 -4.892 -8.036 -0.537 1.00 0.00 O ATOM 45 CB MET A 11 -4.494 -10.966 -2.548 1.00 0.00 C ATOM 46 CG MET A 11 -4.477 -10.689 -4.052 1.00 0.00 C ATOM 47 SD MET A 11 -5.778 -11.658 -4.857 1.00 0.00 S ATOM 48 CE MET A 11 -5.321 -11.278 -6.566 1.00 0.00 C ATOM 0 H MET A 11 -2.787 -11.270 -0.649 1.00 0.00 H new ATOM 0 HA MET A 11 -3.524 -9.096 -2.581 1.00 0.00 H new ATOM 0 HB2 MET A 11 -3.982 -11.904 -2.334 1.00 0.00 H new ATOM 0 HB3 MET A 11 -5.521 -11.076 -2.199 1.00 0.00 H new ATOM 0 HG2 MET A 11 -4.631 -9.626 -4.239 1.00 0.00 H new ATOM 0 HG3 MET A 11 -3.504 -10.948 -4.470 1.00 0.00 H new ATOM 0 HE1 MET A 11 -6.006 -11.783 -7.247 1.00 0.00 H new ATOM 0 HE2 MET A 11 -5.378 -10.201 -6.727 1.00 0.00 H new ATOM 0 HE3 MET A 11 -4.304 -11.620 -6.755 1.00 0.00 H new ATOM 58 N ALA A 12 -5.184 -10.132 0.115 1.00 0.00 N ATOM 59 CA ALA A 12 -5.929 -9.676 1.295 1.00 0.00 C ATOM 60 C ALA A 12 -4.862 -8.984 2.141 1.00 0.00 C ATOM 61 O ALA A 12 -5.042 -7.871 2.639 1.00 0.00 O ATOM 62 CB ALA A 12 -6.517 -10.870 2.050 1.00 0.00 C ATOM 0 H ALA A 12 -5.068 -11.142 0.028 1.00 0.00 H new ATOM 0 HA ALA A 12 -6.767 -9.025 1.047 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -7.066 -10.515 2.922 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -7.193 -11.418 1.394 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -5.711 -11.529 2.373 1.00 0.00 H new ATOM 68 N ALA A 13 -3.690 -9.592 2.247 1.00 0.00 N ATOM 69 CA ALA A 13 -2.640 -8.876 2.994 1.00 0.00 C ATOM 70 C ALA A 13 -2.283 -7.640 2.143 1.00 0.00 C ATOM 71 O ALA A 13 -1.767 -6.628 2.640 1.00 0.00 O ATOM 72 CB ALA A 13 -1.418 -9.753 3.276 1.00 0.00 C ATOM 0 H ALA A 13 -3.442 -10.504 1.864 1.00 0.00 H new ATOM 0 HA ALA A 13 -2.999 -8.585 3.981 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -0.676 -9.176 3.828 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -1.719 -10.618 3.867 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -0.987 -10.091 2.333 1.00 0.00 H new ATOM 78 N ALA A 14 -2.651 -7.669 0.863 1.00 0.00 N ATOM 79 CA ALA A 14 -2.437 -6.456 0.037 1.00 0.00 C ATOM 80 C ALA A 14 -3.202 -5.419 0.770 1.00 0.00 C ATOM 81 O ALA A 14 -2.696 -4.384 1.108 1.00 0.00 O ATOM 82 CB ALA A 14 -3.011 -6.552 -1.385 1.00 0.00 C ATOM 0 H ALA A 14 -3.076 -8.464 0.386 1.00 0.00 H new ATOM 0 HA ALA A 14 -1.371 -6.269 -0.093 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -2.812 -5.624 -1.921 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -2.542 -7.383 -1.911 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -4.087 -6.717 -1.333 1.00 0.00 H new ATOM 88 N VAL A 15 -4.418 -5.739 1.103 1.00 0.00 N ATOM 89 CA VAL A 15 -5.179 -4.780 1.921 1.00 0.00 C ATOM 90 C VAL A 15 -4.318 -4.520 3.159 1.00 0.00 C ATOM 91 O VAL A 15 -4.045 -3.399 3.533 1.00 0.00 O ATOM 92 CB VAL A 15 -6.524 -5.386 2.331 1.00 0.00 C ATOM 93 CG1 VAL A 15 -7.335 -4.353 3.112 1.00 0.00 C ATOM 94 CG2 VAL A 15 -7.297 -5.800 1.076 1.00 0.00 C ATOM 0 H VAL A 15 -4.902 -6.600 0.849 1.00 0.00 H new ATOM 0 HA VAL A 15 -5.390 -3.861 1.375 1.00 0.00 H new ATOM 0 HB VAL A 15 -6.353 -6.260 2.959 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -8.292 -4.786 3.403 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -6.784 -4.057 4.005 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -7.508 -3.478 2.486 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -8.255 -6.232 1.365 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -7.468 -4.925 0.449 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -6.719 -6.538 0.520 1.00 0.00 H new ATOM 104 N MET A 16 -3.835 -5.568 3.773 1.00 0.00 N ATOM 105 CA MET A 16 -2.953 -5.384 4.968 1.00 0.00 C ATOM 106 C MET A 16 -1.899 -4.282 4.690 1.00 0.00 C ATOM 107 O MET A 16 -2.137 -3.069 4.870 1.00 0.00 O ATOM 108 CB MET A 16 -2.290 -6.766 5.300 1.00 0.00 C ATOM 109 CG MET A 16 -0.960 -6.679 6.088 1.00 0.00 C ATOM 110 SD MET A 16 -1.070 -5.367 7.332 1.00 0.00 S ATOM 111 CE MET A 16 -1.167 -6.439 8.785 1.00 0.00 C ATOM 0 H MET A 16 -4.010 -6.536 3.503 1.00 0.00 H new ATOM 0 HA MET A 16 -3.531 -5.054 5.831 1.00 0.00 H new ATOM 0 HB2 MET A 16 -2.998 -7.363 5.875 1.00 0.00 H new ATOM 0 HB3 MET A 16 -2.108 -7.299 4.367 1.00 0.00 H new ATOM 0 HG2 MET A 16 -0.749 -7.633 6.570 1.00 0.00 H new ATOM 0 HG3 MET A 16 -0.134 -6.477 5.405 1.00 0.00 H new ATOM 0 HE1 MET A 16 -1.242 -5.827 9.684 1.00 0.00 H new ATOM 0 HE2 MET A 16 -2.046 -7.079 8.707 1.00 0.00 H new ATOM 0 HE3 MET A 16 -0.271 -7.058 8.841 1.00 0.00 H new ATOM 121 N MET A 17 -0.737 -4.704 4.271 1.00 0.00 N ATOM 122 CA MET A 17 0.403 -3.764 4.029 1.00 0.00 C ATOM 123 C MET A 17 0.124 -2.807 2.856 1.00 0.00 C ATOM 124 O MET A 17 0.750 -1.778 2.705 1.00 0.00 O ATOM 125 CB MET A 17 1.617 -4.638 3.726 1.00 0.00 C ATOM 126 CG MET A 17 2.591 -4.661 4.886 1.00 0.00 C ATOM 127 SD MET A 17 1.874 -5.524 6.304 1.00 0.00 S ATOM 128 CE MET A 17 3.139 -6.808 6.452 1.00 0.00 C ATOM 0 H MET A 17 -0.522 -5.683 4.081 1.00 0.00 H new ATOM 0 HA MET A 17 0.564 -3.132 4.902 1.00 0.00 H new ATOM 0 HB2 MET A 17 1.289 -5.654 3.506 1.00 0.00 H new ATOM 0 HB3 MET A 17 2.121 -4.265 2.834 1.00 0.00 H new ATOM 0 HG2 MET A 17 3.514 -5.154 4.582 1.00 0.00 H new ATOM 0 HG3 MET A 17 2.852 -3.641 5.168 1.00 0.00 H new ATOM 0 HE1 MET A 17 2.856 -7.509 7.237 1.00 0.00 H new ATOM 0 HE2 MET A 17 3.230 -7.340 5.505 1.00 0.00 H new ATOM 0 HE3 MET A 17 4.095 -6.349 6.703 1.00 0.00 H new ATOM 138 N GLY A 18 -0.823 -3.161 2.057 1.00 0.00 N ATOM 139 CA GLY A 18 -1.231 -2.355 0.881 1.00 0.00 C ATOM 140 C GLY A 18 -2.376 -1.442 1.321 1.00 0.00 C ATOM 141 O GLY A 18 -2.196 -0.268 1.395 1.00 0.00 O ATOM 0 H GLY A 18 -1.361 -4.020 2.173 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -0.392 -1.766 0.511 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -1.550 -3.003 0.065 1.00 0.00 H new ATOM 145 N LEU A 19 -3.567 -1.936 1.646 1.00 0.00 N ATOM 146 CA LEU A 19 -4.618 -0.967 2.101 1.00 0.00 C ATOM 147 C LEU A 19 -3.867 0.090 2.884 1.00 0.00 C ATOM 148 O LEU A 19 -3.930 1.275 2.583 1.00 0.00 O ATOM 149 CB LEU A 19 -5.646 -1.633 3.006 1.00 0.00 C ATOM 150 CG LEU A 19 -6.972 -0.877 2.927 1.00 0.00 C ATOM 151 CD1 LEU A 19 -6.781 0.545 3.455 1.00 0.00 C ATOM 152 CD2 LEU A 19 -7.440 -0.821 1.470 1.00 0.00 C ATOM 0 H LEU A 19 -3.839 -2.919 1.616 1.00 0.00 H new ATOM 0 HA LEU A 19 -5.167 -0.561 1.251 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -5.790 -2.671 2.706 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -5.285 -1.646 4.034 1.00 0.00 H new ATOM 0 HG LEU A 19 -7.720 -1.391 3.531 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -7.727 1.084 3.399 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -6.447 0.506 4.492 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -6.033 1.060 2.852 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -8.386 -0.282 1.412 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -6.692 -0.307 0.867 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -7.576 -1.834 1.092 1.00 0.00 H new ATOM 164 N ALA A 20 -3.025 -0.363 3.795 1.00 0.00 N ATOM 165 CA ALA A 20 -2.170 0.618 4.491 1.00 0.00 C ATOM 166 C ALA A 20 -1.260 1.252 3.423 1.00 0.00 C ATOM 167 O ALA A 20 -1.238 2.457 3.230 1.00 0.00 O ATOM 168 CB ALA A 20 -1.316 -0.091 5.547 1.00 0.00 C ATOM 0 H ALA A 20 -2.907 -1.339 4.068 1.00 0.00 H new ATOM 0 HA ALA A 20 -2.772 1.375 4.994 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -0.687 0.639 6.057 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -1.966 -0.580 6.273 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -0.686 -0.838 5.064 1.00 0.00 H new ATOM 174 N ALA A 21 -0.548 0.440 2.678 1.00 0.00 N ATOM 175 CA ALA A 21 0.323 1.020 1.612 1.00 0.00 C ATOM 176 C ALA A 21 -0.450 1.509 0.404 1.00 0.00 C ATOM 177 O ALA A 21 -0.425 2.661 0.110 1.00 0.00 O ATOM 178 CB ALA A 21 1.348 0.109 1.182 1.00 0.00 C ATOM 0 H ALA A 21 -0.532 -0.577 2.760 1.00 0.00 H new ATOM 0 HA ALA A 21 0.792 1.883 2.084 1.00 0.00 H new ATOM 0 HB1 ALA A 21 1.952 0.581 0.407 1.00 0.00 H new ATOM 0 HB2 ALA A 21 1.983 -0.151 2.029 1.00 0.00 H new ATOM 0 HB3 ALA A 21 0.888 -0.795 0.783 1.00 0.00 H new ATOM 184 N ILE A 22 -1.117 0.667 -0.320 1.00 0.00 N ATOM 185 CA ILE A 22 -1.890 1.166 -1.469 1.00 0.00 C ATOM 186 C ILE A 22 -2.730 2.342 -0.948 1.00 0.00 C ATOM 187 O ILE A 22 -3.011 3.287 -1.665 1.00 0.00 O ATOM 188 CB ILE A 22 -2.765 0.033 -2.004 1.00 0.00 C ATOM 189 CG1 ILE A 22 -1.924 -0.860 -2.931 1.00 0.00 C ATOM 190 CG2 ILE A 22 -3.947 0.608 -2.788 1.00 0.00 C ATOM 191 CD1 ILE A 22 -0.475 -0.965 -2.418 1.00 0.00 C ATOM 0 H ILE A 22 -1.158 -0.340 -0.164 1.00 0.00 H new ATOM 0 HA ILE A 22 -1.256 1.502 -2.290 1.00 0.00 H new ATOM 0 HB ILE A 22 -3.145 -0.553 -1.167 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -2.368 -1.854 -2.988 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -1.929 -0.451 -3.941 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -4.565 -0.207 -3.165 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -4.544 1.242 -2.133 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -3.575 1.199 -3.625 1.00 0.00 H new ATOM 0 HD11 ILE A 22 0.103 -1.601 -3.088 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -0.028 0.028 -2.385 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -0.474 -1.397 -1.417 1.00 0.00 H new ATOM 203 N GLY A 23 -3.050 2.323 0.337 1.00 0.00 N ATOM 204 CA GLY A 23 -3.764 3.480 0.936 1.00 0.00 C ATOM 205 C GLY A 23 -2.764 4.609 0.884 1.00 0.00 C ATOM 206 O GLY A 23 -3.035 5.717 0.464 1.00 0.00 O ATOM 0 H GLY A 23 -2.844 1.558 0.979 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -4.667 3.723 0.375 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -4.072 3.269 1.960 1.00 0.00 H new ATOM 210 N ALA A 24 -1.577 4.266 1.257 1.00 0.00 N ATOM 211 CA ALA A 24 -0.435 5.204 1.204 1.00 0.00 C ATOM 212 C ALA A 24 0.192 5.174 -0.180 1.00 0.00 C ATOM 213 O ALA A 24 1.281 5.666 -0.399 1.00 0.00 O ATOM 214 CB ALA A 24 0.577 4.720 2.189 1.00 0.00 C ATOM 0 H ALA A 24 -1.340 3.339 1.610 1.00 0.00 H new ATOM 0 HA ALA A 24 -0.765 6.219 1.427 1.00 0.00 H new ATOM 0 HB1 ALA A 24 1.439 5.386 2.182 1.00 0.00 H new ATOM 0 HB2 ALA A 24 0.137 4.707 3.186 1.00 0.00 H new ATOM 0 HB3 ALA A 24 0.895 3.713 1.919 1.00 0.00 H new ATOM 220 N ALA A 25 -0.478 4.571 -1.100 1.00 0.00 N ATOM 221 CA ALA A 25 0.074 4.460 -2.471 1.00 0.00 C ATOM 222 C ALA A 25 -1.046 4.646 -3.501 1.00 0.00 C ATOM 223 O ALA A 25 -0.853 4.435 -4.683 1.00 0.00 O ATOM 224 CB ALA A 25 0.722 3.078 -2.629 1.00 0.00 C ATOM 0 H ALA A 25 -1.394 4.144 -0.966 1.00 0.00 H new ATOM 0 HA ALA A 25 0.823 5.235 -2.636 1.00 0.00 H new ATOM 0 HB1 ALA A 25 1.133 2.982 -3.634 1.00 0.00 H new ATOM 0 HB2 ALA A 25 1.522 2.966 -1.897 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -0.028 2.304 -2.468 1.00 0.00 H new ATOM 421 N ILE A 63 4.095 4.310 5.453 1.00 0.00 N ATOM 422 CA ILE A 63 5.015 3.874 6.502 1.00 0.00 C ATOM 423 C ILE A 63 5.180 2.371 6.188 1.00 0.00 C ATOM 424 O ILE A 63 6.285 1.864 5.892 1.00 0.00 O ATOM 425 CB ILE A 63 4.199 4.140 7.755 1.00 0.00 C ATOM 426 CG1 ILE A 63 4.729 5.395 8.454 1.00 0.00 C ATOM 427 CG2 ILE A 63 4.253 2.948 8.725 1.00 0.00 C ATOM 428 CD1 ILE A 63 4.538 6.607 7.541 1.00 0.00 C ATOM 0 HA ILE A 63 5.998 4.337 6.591 1.00 0.00 H new ATOM 0 HB ILE A 63 3.161 4.288 7.458 1.00 0.00 H new ATOM 0 HG12 ILE A 63 4.202 5.549 9.396 1.00 0.00 H new ATOM 0 HG13 ILE A 63 5.785 5.271 8.696 1.00 0.00 H new ATOM 0 HG21 ILE A 63 3.658 3.172 9.611 1.00 0.00 H new ATOM 0 HG22 ILE A 63 3.852 2.061 8.234 1.00 0.00 H new ATOM 0 HG23 ILE A 63 5.287 2.765 9.019 1.00 0.00 H new ATOM 0 HD11 ILE A 63 4.915 7.500 8.039 1.00 0.00 H new ATOM 0 HD12 ILE A 63 5.085 6.452 6.611 1.00 0.00 H new ATOM 0 HD13 ILE A 63 3.478 6.734 7.322 1.00 0.00 H new ATOM 440 N PRO A 64 4.010 1.750 6.008 1.00 0.00 N ATOM 441 CA PRO A 64 3.960 0.409 5.492 1.00 0.00 C ATOM 442 C PRO A 64 4.431 0.521 4.057 1.00 0.00 C ATOM 443 O PRO A 64 5.617 0.487 3.830 1.00 0.00 O ATOM 444 CB PRO A 64 2.489 -0.006 5.572 1.00 0.00 C ATOM 445 CG PRO A 64 1.710 1.308 5.598 1.00 0.00 C ATOM 446 CD PRO A 64 2.648 2.305 6.298 1.00 0.00 C ATOM 0 HA PRO A 64 4.570 -0.321 6.024 1.00 0.00 H new ATOM 0 HB2 PRO A 64 2.204 -0.617 4.716 1.00 0.00 H new ATOM 0 HB3 PRO A 64 2.294 -0.599 6.466 1.00 0.00 H new ATOM 0 HG2 PRO A 64 1.460 1.640 4.590 1.00 0.00 H new ATOM 0 HG3 PRO A 64 0.771 1.201 6.140 1.00 0.00 H new ATOM 0 HD2 PRO A 64 2.531 3.314 5.903 1.00 0.00 H new ATOM 0 HD3 PRO A 64 2.454 2.358 7.369 1.00 0.00 H new ATOM 454 N MET A 65 3.508 0.691 3.102 1.00 0.00 N ATOM 455 CA MET A 65 3.861 0.838 1.620 1.00 0.00 C ATOM 456 C MET A 65 5.313 0.612 1.425 1.00 0.00 C ATOM 457 O MET A 65 5.797 -0.398 0.958 1.00 0.00 O ATOM 458 CB MET A 65 3.447 2.257 1.140 1.00 0.00 C ATOM 459 CG MET A 65 3.249 2.375 -0.380 1.00 0.00 C ATOM 460 SD MET A 65 4.490 1.408 -1.276 1.00 0.00 S ATOM 461 CE MET A 65 5.100 2.744 -2.331 1.00 0.00 C ATOM 0 H MET A 65 2.507 0.735 3.293 1.00 0.00 H new ATOM 0 HA MET A 65 3.322 0.096 1.031 1.00 0.00 H new ATOM 0 HB2 MET A 65 2.521 2.541 1.639 1.00 0.00 H new ATOM 0 HB3 MET A 65 4.209 2.971 1.452 1.00 0.00 H new ATOM 0 HG2 MET A 65 2.251 2.029 -0.648 1.00 0.00 H new ATOM 0 HG3 MET A 65 3.314 3.421 -0.678 1.00 0.00 H new ATOM 0 HE1 MET A 65 5.889 2.364 -2.980 1.00 0.00 H new ATOM 0 HE2 MET A 65 4.282 3.128 -2.941 1.00 0.00 H new ATOM 0 HE3 MET A 65 5.497 3.546 -1.709 1.00 0.00 H new ATOM 471 N ILE A 66 5.983 1.534 1.844 1.00 0.00 N ATOM 472 CA ILE A 66 7.408 1.516 1.786 1.00 0.00 C ATOM 473 C ILE A 66 7.928 0.291 2.576 1.00 0.00 C ATOM 474 O ILE A 66 8.226 -0.737 1.975 1.00 0.00 O ATOM 475 CB ILE A 66 7.819 2.882 2.331 1.00 0.00 C ATOM 476 CG1 ILE A 66 6.684 3.892 1.914 1.00 0.00 C ATOM 477 CG2 ILE A 66 9.165 3.295 1.727 1.00 0.00 C ATOM 478 CD1 ILE A 66 7.260 5.286 1.643 1.00 0.00 C ATOM 0 H ILE A 66 5.590 2.377 2.262 1.00 0.00 H new ATOM 0 HA ILE A 66 7.839 1.390 0.793 1.00 0.00 H new ATOM 0 HB ILE A 66 7.937 2.865 3.414 1.00 0.00 H new ATOM 0 HG12 ILE A 66 6.176 3.525 1.022 1.00 0.00 H new ATOM 0 HG13 ILE A 66 5.937 3.951 2.705 1.00 0.00 H new ATOM 0 HG21 ILE A 66 9.455 4.270 2.118 1.00 0.00 H new ATOM 0 HG22 ILE A 66 9.924 2.558 1.990 1.00 0.00 H new ATOM 0 HG23 ILE A 66 9.075 3.351 0.642 1.00 0.00 H new ATOM 0 HD11 ILE A 66 6.455 5.963 1.357 1.00 0.00 H new ATOM 0 HD12 ILE A 66 7.746 5.660 2.544 1.00 0.00 H new ATOM 0 HD13 ILE A 66 7.989 5.228 0.835 1.00 0.00 H new ATOM 490 N CYS A 67 8.004 0.332 3.891 1.00 0.00 N ATOM 491 CA CYS A 67 8.528 -0.873 4.615 1.00 0.00 C ATOM 492 C CYS A 67 7.463 -1.951 4.684 1.00 0.00 C ATOM 493 O CYS A 67 7.688 -3.137 4.471 1.00 0.00 O ATOM 494 CB CYS A 67 8.939 -0.473 6.031 1.00 0.00 C ATOM 495 SG CYS A 67 9.881 -1.820 6.789 1.00 0.00 S ATOM 0 H CYS A 67 7.735 1.122 4.477 1.00 0.00 H new ATOM 0 HA CYS A 67 9.390 -1.264 4.075 1.00 0.00 H new ATOM 0 HB2 CYS A 67 9.541 0.435 6.004 1.00 0.00 H new ATOM 0 HB3 CYS A 67 8.055 -0.252 6.629 1.00 0.00 H new ATOM 0 HG CYS A 67 10.233 -1.479 7.993 1.00 0.00 H new ATOM 501 N VAL A 68 6.306 -1.588 5.033 1.00 0.00 N ATOM 502 CA VAL A 68 5.297 -2.630 5.151 1.00 0.00 C ATOM 503 C VAL A 68 4.506 -2.700 3.830 1.00 0.00 C ATOM 504 O VAL A 68 3.994 -3.723 3.475 1.00 0.00 O ATOM 505 CB VAL A 68 4.550 -2.410 6.462 1.00 0.00 C ATOM 506 CG1 VAL A 68 4.099 -3.737 7.064 1.00 0.00 C ATOM 507 CG2 VAL A 68 5.583 -1.817 7.422 1.00 0.00 C ATOM 0 H VAL A 68 6.007 -0.635 5.241 1.00 0.00 H new ATOM 0 HA VAL A 68 5.683 -3.645 5.249 1.00 0.00 H new ATOM 0 HB VAL A 68 3.676 -1.780 6.299 1.00 0.00 H new ATOM 0 HG11 VAL A 68 3.569 -3.551 7.998 1.00 0.00 H new ATOM 0 HG12 VAL A 68 3.435 -4.247 6.365 1.00 0.00 H new ATOM 0 HG13 VAL A 68 4.970 -4.363 7.259 1.00 0.00 H new ATOM 0 HG21 VAL A 68 5.116 -1.632 8.389 1.00 0.00 H new ATOM 0 HG22 VAL A 68 6.409 -2.518 7.546 1.00 0.00 H new ATOM 0 HG23 VAL A 68 5.961 -0.879 7.016 1.00 0.00 H new ATOM 517 N GLY A 69 4.639 -1.753 2.936 1.00 0.00 N ATOM 518 CA GLY A 69 4.081 -2.053 1.610 1.00 0.00 C ATOM 519 C GLY A 69 5.071 -3.102 1.206 1.00 0.00 C ATOM 520 O GLY A 69 4.752 -4.153 0.661 1.00 0.00 O ATOM 0 H GLY A 69 5.083 -0.843 3.063 1.00 0.00 H new ATOM 0 HA2 GLY A 69 3.058 -2.426 1.653 1.00 0.00 H new ATOM 0 HA3 GLY A 69 4.078 -1.190 0.944 1.00 0.00 H new ATOM 524 N LEU A 70 6.307 -2.870 1.653 1.00 0.00 N ATOM 525 CA LEU A 70 7.297 -3.895 1.477 1.00 0.00 C ATOM 526 C LEU A 70 6.660 -5.131 2.010 1.00 0.00 C ATOM 527 O LEU A 70 6.706 -6.149 1.405 1.00 0.00 O ATOM 528 CB LEU A 70 8.560 -3.564 2.272 1.00 0.00 C ATOM 529 CG LEU A 70 9.790 -3.650 1.367 1.00 0.00 C ATOM 530 CD1 LEU A 70 10.740 -2.494 1.689 1.00 0.00 C ATOM 531 CD2 LEU A 70 10.507 -4.980 1.604 1.00 0.00 C ATOM 0 H LEU A 70 6.622 -2.018 2.117 1.00 0.00 H new ATOM 0 HA LEU A 70 7.600 -4.000 0.435 1.00 0.00 H new ATOM 0 HB2 LEU A 70 8.480 -2.563 2.696 1.00 0.00 H new ATOM 0 HB3 LEU A 70 8.665 -4.256 3.107 1.00 0.00 H new ATOM 0 HG LEU A 70 9.479 -3.587 0.324 1.00 0.00 H new ATOM 0 HD11 LEU A 70 11.617 -2.554 1.045 1.00 0.00 H new ATOM 0 HD12 LEU A 70 10.230 -1.546 1.520 1.00 0.00 H new ATOM 0 HD13 LEU A 70 11.051 -2.558 2.732 1.00 0.00 H new ATOM 0 HD21 LEU A 70 11.383 -5.041 0.959 1.00 0.00 H new ATOM 0 HD22 LEU A 70 10.819 -5.045 2.647 1.00 0.00 H new ATOM 0 HD23 LEU A 70 9.831 -5.804 1.376 1.00 0.00 H new ATOM 543 N GLY A 71 6.016 -5.012 3.122 1.00 0.00 N ATOM 544 CA GLY A 71 5.310 -6.208 3.688 1.00 0.00 C ATOM 545 C GLY A 71 4.040 -6.585 3.002 1.00 0.00 C ATOM 546 O GLY A 71 3.651 -7.700 3.180 1.00 0.00 O ATOM 0 H GLY A 71 5.939 -4.155 3.669 1.00 0.00 H new ATOM 0 HA2 GLY A 71 5.989 -7.060 3.653 1.00 0.00 H new ATOM 0 HA3 GLY A 71 5.093 -6.017 4.739 1.00 0.00 H new ATOM 550 N LEU A 72 3.375 -5.797 2.223 1.00 0.00 N ATOM 551 CA LEU A 72 2.224 -6.451 1.588 1.00 0.00 C ATOM 552 C LEU A 72 2.906 -7.085 0.400 1.00 0.00 C ATOM 553 O LEU A 72 3.008 -8.319 0.249 1.00 0.00 O ATOM 554 CB LEU A 72 1.003 -5.553 1.201 1.00 0.00 C ATOM 555 CG LEU A 72 1.184 -4.789 -0.102 1.00 0.00 C ATOM 556 CD1 LEU A 72 -0.188 -4.516 -0.699 1.00 0.00 C ATOM 557 CD2 LEU A 72 1.819 -3.468 0.242 1.00 0.00 C ATOM 0 H LEU A 72 3.555 -4.816 2.011 1.00 0.00 H new ATOM 0 HA LEU A 72 1.709 -7.129 2.269 1.00 0.00 H new ATOM 0 HB2 LEU A 72 0.115 -6.180 1.122 1.00 0.00 H new ATOM 0 HB3 LEU A 72 0.820 -4.841 2.005 1.00 0.00 H new ATOM 0 HG LEU A 72 1.794 -5.354 -0.807 1.00 0.00 H new ATOM 0 HD11 LEU A 72 -0.075 -3.968 -1.635 1.00 0.00 H new ATOM 0 HD12 LEU A 72 -0.696 -5.461 -0.891 1.00 0.00 H new ATOM 0 HD13 LEU A 72 -0.777 -3.923 -0.000 1.00 0.00 H new ATOM 0 HD21 LEU A 72 1.967 -2.887 -0.668 1.00 0.00 H new ATOM 0 HD22 LEU A 72 1.169 -2.918 0.922 1.00 0.00 H new ATOM 0 HD23 LEU A 72 2.782 -3.641 0.722 1.00 0.00 H new ATOM 569 N TYR A 73 3.491 -6.255 -0.397 1.00 0.00 N ATOM 570 CA TYR A 73 4.233 -6.780 -1.537 1.00 0.00 C ATOM 571 C TYR A 73 5.275 -7.821 -1.009 1.00 0.00 C ATOM 572 O TYR A 73 5.705 -8.727 -1.697 1.00 0.00 O ATOM 573 CB TYR A 73 4.833 -5.613 -2.344 1.00 0.00 C ATOM 574 CG TYR A 73 4.032 -4.273 -2.153 1.00 0.00 C ATOM 575 CD1 TYR A 73 2.684 -4.139 -2.592 1.00 0.00 C ATOM 576 CD2 TYR A 73 4.647 -3.143 -1.556 1.00 0.00 C ATOM 577 CE1 TYR A 73 1.998 -2.912 -2.427 1.00 0.00 C ATOM 578 CE2 TYR A 73 3.946 -1.924 -1.405 1.00 0.00 C ATOM 579 CZ TYR A 73 2.633 -1.818 -1.839 1.00 0.00 C ATOM 580 OH TYR A 73 1.955 -0.625 -1.689 1.00 0.00 O ATOM 0 H TYR A 73 3.483 -5.239 -0.303 1.00 0.00 H new ATOM 0 HA TYR A 73 3.590 -7.312 -2.238 1.00 0.00 H new ATOM 0 HB2 TYR A 73 5.868 -5.460 -2.040 1.00 0.00 H new ATOM 0 HB3 TYR A 73 4.847 -5.876 -3.402 1.00 0.00 H new ATOM 0 HD1 TYR A 73 2.183 -4.977 -3.053 1.00 0.00 H new ATOM 0 HD2 TYR A 73 5.668 -3.215 -1.211 1.00 0.00 H new ATOM 0 HE1 TYR A 73 0.974 -2.822 -2.759 1.00 0.00 H new ATOM 0 HE2 TYR A 73 4.434 -1.074 -0.951 1.00 0.00 H new ATOM 0 HH TYR A 73 2.599 0.106 -1.584 1.00 0.00 H new ATOM 590 N VAL A 74 5.591 -7.801 0.256 1.00 0.00 N ATOM 591 CA VAL A 74 6.481 -8.890 0.783 1.00 0.00 C ATOM 592 C VAL A 74 5.578 -9.822 1.577 1.00 0.00 C ATOM 593 O VAL A 74 5.890 -10.968 1.795 1.00 0.00 O ATOM 594 CB VAL A 74 7.639 -8.391 1.665 1.00 0.00 C ATOM 595 CG1 VAL A 74 8.366 -9.595 2.266 1.00 0.00 C ATOM 596 CG2 VAL A 74 8.634 -7.601 0.807 1.00 0.00 C ATOM 0 H VAL A 74 5.286 -7.104 0.935 1.00 0.00 H new ATOM 0 HA VAL A 74 6.970 -9.383 -0.057 1.00 0.00 H new ATOM 0 HB VAL A 74 7.242 -7.754 2.455 1.00 0.00 H new ATOM 0 HG11 VAL A 74 9.188 -9.248 2.892 1.00 0.00 H new ATOM 0 HG12 VAL A 74 7.669 -10.176 2.870 1.00 0.00 H new ATOM 0 HG13 VAL A 74 8.759 -10.220 1.464 1.00 0.00 H new ATOM 0 HG21 VAL A 74 9.454 -7.248 1.433 1.00 0.00 H new ATOM 0 HG22 VAL A 74 9.029 -8.245 0.021 1.00 0.00 H new ATOM 0 HG23 VAL A 74 8.128 -6.747 0.356 1.00 0.00 H new ATOM 606 N MET A 75 4.406 -9.342 1.938 1.00 0.00 N ATOM 607 CA MET A 75 3.411 -10.202 2.640 1.00 0.00 C ATOM 608 C MET A 75 3.399 -11.449 1.782 1.00 0.00 C ATOM 609 O MET A 75 3.344 -12.564 2.258 1.00 0.00 O ATOM 610 CB MET A 75 2.027 -9.579 2.665 1.00 0.00 C ATOM 611 CG MET A 75 1.632 -9.095 4.064 1.00 0.00 C ATOM 612 SD MET A 75 1.957 -10.379 5.302 1.00 0.00 S ATOM 613 CE MET A 75 0.787 -9.788 6.550 1.00 0.00 C ATOM 0 H MET A 75 4.101 -8.383 1.772 1.00 0.00 H new ATOM 0 HA MET A 75 3.669 -10.369 3.686 1.00 0.00 H new ATOM 0 HB2 MET A 75 1.996 -8.739 1.971 1.00 0.00 H new ATOM 0 HB3 MET A 75 1.296 -10.308 2.316 1.00 0.00 H new ATOM 0 HG2 MET A 75 2.191 -8.193 4.313 1.00 0.00 H new ATOM 0 HG3 MET A 75 0.575 -8.829 4.077 1.00 0.00 H new ATOM 0 HE1 MET A 75 0.820 -10.444 7.420 1.00 0.00 H new ATOM 0 HE2 MET A 75 1.055 -8.775 6.850 1.00 0.00 H new ATOM 0 HE3 MET A 75 -0.220 -9.788 6.133 1.00 0.00 H new ATOM 623 N PHE A 76 3.580 -11.238 0.480 1.00 0.00 N ATOM 624 CA PHE A 76 3.718 -12.420 -0.430 1.00 0.00 C ATOM 625 C PHE A 76 5.177 -12.515 -0.871 1.00 0.00 C ATOM 626 O PHE A 76 5.667 -13.594 -1.140 1.00 0.00 O ATOM 627 CB PHE A 76 2.804 -12.372 -1.660 1.00 0.00 C ATOM 628 CG PHE A 76 3.486 -11.700 -2.847 1.00 0.00 C ATOM 629 CD1 PHE A 76 4.197 -10.512 -2.671 1.00 0.00 C ATOM 630 CD2 PHE A 76 3.405 -12.271 -4.123 1.00 0.00 C ATOM 631 CE1 PHE A 76 4.830 -9.890 -3.761 1.00 0.00 C ATOM 632 CE2 PHE A 76 4.041 -11.651 -5.211 1.00 0.00 C ATOM 633 CZ PHE A 76 4.750 -10.462 -5.028 1.00 0.00 C ATOM 0 H PHE A 76 3.635 -10.324 0.031 1.00 0.00 H new ATOM 0 HA PHE A 76 3.408 -13.301 0.132 1.00 0.00 H new ATOM 0 HB2 PHE A 76 2.511 -13.385 -1.935 1.00 0.00 H new ATOM 0 HB3 PHE A 76 1.890 -11.832 -1.413 1.00 0.00 H new ATOM 0 HD1 PHE A 76 4.261 -10.067 -1.689 1.00 0.00 H new ATOM 0 HD2 PHE A 76 2.854 -13.188 -4.270 1.00 0.00 H new ATOM 0 HE1 PHE A 76 5.377 -8.970 -3.616 1.00 0.00 H new ATOM 0 HE2 PHE A 76 3.981 -12.096 -6.193 1.00 0.00 H new ATOM 0 HZ PHE A 76 5.235 -9.987 -5.868 1.00 0.00 H new ATOM 643 N ALA A 77 5.910 -11.418 -0.898 1.00 0.00 N ATOM 644 CA ALA A 77 7.340 -11.568 -1.259 1.00 0.00 C ATOM 645 C ALA A 77 8.084 -11.811 0.056 1.00 0.00 C ATOM 646 O ALA A 77 9.067 -11.170 0.370 1.00 0.00 O ATOM 647 CB ALA A 77 7.883 -10.324 -1.971 1.00 0.00 C ATOM 0 H ALA A 77 5.588 -10.472 -0.694 1.00 0.00 H new ATOM 0 HA ALA A 77 7.476 -12.393 -1.958 1.00 0.00 H new ATOM 0 HB1 ALA A 77 8.934 -10.476 -2.218 1.00 0.00 H new ATOM 0 HB2 ALA A 77 7.316 -10.152 -2.886 1.00 0.00 H new ATOM 0 HB3 ALA A 77 7.786 -9.458 -1.316 1.00 0.00 H new ATOM 653 N VAL A 78 7.573 -12.735 0.829 1.00 0.00 N ATOM 654 CA VAL A 78 8.160 -13.063 2.157 1.00 0.00 C ATOM 655 C VAL A 78 9.000 -14.337 2.041 1.00 0.00 C ATOM 656 O VAL A 78 8.518 -15.431 2.251 1.00 0.00 O ATOM 657 CB VAL A 78 7.018 -13.286 3.177 1.00 0.00 C ATOM 658 CG1 VAL A 78 6.768 -11.997 3.960 1.00 0.00 C ATOM 659 CG2 VAL A 78 5.720 -13.707 2.454 1.00 0.00 C ATOM 0 H VAL A 78 6.752 -13.288 0.585 1.00 0.00 H new ATOM 0 HA VAL A 78 8.794 -12.242 2.492 1.00 0.00 H new ATOM 0 HB VAL A 78 7.314 -14.081 3.861 1.00 0.00 H new ATOM 0 HG11 VAL A 78 5.963 -12.157 4.677 1.00 0.00 H new ATOM 0 HG12 VAL A 78 7.676 -11.712 4.491 1.00 0.00 H new ATOM 0 HG13 VAL A 78 6.486 -11.201 3.270 1.00 0.00 H new ATOM 0 HG21 VAL A 78 4.928 -13.859 3.187 1.00 0.00 H new ATOM 0 HG22 VAL A 78 5.422 -12.925 1.756 1.00 0.00 H new ATOM 0 HG23 VAL A 78 5.892 -14.635 1.908 1.00 0.00 H new