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 124:sc= -3! USER MOD Single : A 11 MET CE :methyl -170:sc= 0 (180deg=-0.184) USER MOD Single : A 16 MET CE :methyl 165:sc= -0.0278 (180deg=-0.472) USER MOD Single : A 17 MET CE :methyl -110:sc= -4.38! (180deg=-8.03!) USER MOD Single : A 65 MET CE :methyl -119:sc= -4.3! (180deg=-8.62!) USER MOD Single : A 67 CYS SG : rot 180:sc= 0 USER MOD Single : A 73 TYR OH : rot 167:sc= -7.58! USER MOD Single : A 75 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 9 0.389 -14.115 2.032 1.00 0.00 N ATOM 2 CA LEU A 9 -0.822 -13.802 1.222 1.00 0.00 C ATOM 3 C LEU A 9 -1.009 -12.285 1.148 1.00 0.00 C ATOM 4 O LEU A 9 -1.974 -11.737 1.668 1.00 0.00 O ATOM 5 CB LEU A 9 -2.052 -14.436 1.878 1.00 0.00 C ATOM 6 CG LEU A 9 -1.857 -15.951 1.971 1.00 0.00 C ATOM 7 CD1 LEU A 9 -2.965 -16.555 2.835 1.00 0.00 C ATOM 8 CD2 LEU A 9 -1.915 -16.559 0.569 1.00 0.00 C ATOM 0 HA LEU A 9 -0.699 -14.202 0.216 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -2.204 -14.016 2.873 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -2.945 -14.209 1.296 1.00 0.00 H new ATOM 0 HG LEU A 9 -0.888 -16.166 2.421 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -2.827 -17.634 2.902 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -2.924 -16.121 3.834 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -3.935 -16.340 2.386 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -1.776 -17.638 0.634 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -2.884 -16.344 0.119 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -1.126 -16.128 -0.047 1.00 0.00 H new ATOM 20 N TYR A 10 -0.103 -11.595 0.500 1.00 0.00 N ATOM 21 CA TYR A 10 -0.241 -10.113 0.407 1.00 0.00 C ATOM 22 C TYR A 10 -1.395 -9.710 -0.518 1.00 0.00 C ATOM 23 O TYR A 10 -1.464 -8.581 -0.938 1.00 0.00 O ATOM 24 CB TYR A 10 1.073 -9.455 -0.038 1.00 0.00 C ATOM 25 CG TYR A 10 0.918 -7.949 -0.063 1.00 0.00 C ATOM 26 CD1 TYR A 10 0.529 -7.216 1.075 1.00 0.00 C ATOM 27 CD2 TYR A 10 1.069 -7.309 -1.271 1.00 0.00 C ATOM 28 CE1 TYR A 10 0.305 -5.828 0.948 1.00 0.00 C ATOM 29 CE2 TYR A 10 0.808 -5.951 -1.408 1.00 0.00 C ATOM 30 CZ TYR A 10 0.422 -5.210 -0.308 1.00 0.00 C ATOM 31 OH TYR A 10 0.148 -3.872 -0.461 1.00 0.00 O ATOM 0 H TYR A 10 0.716 -11.990 0.037 1.00 0.00 H new ATOM 0 HA TYR A 10 -0.476 -9.749 1.407 1.00 0.00 H new ATOM 0 HB2 TYR A 10 1.877 -9.734 0.642 1.00 0.00 H new ATOM 0 HB3 TYR A 10 1.353 -9.816 -1.028 1.00 0.00 H new ATOM 0 HD1 TYR A 10 0.404 -7.707 2.029 1.00 0.00 H new ATOM 0 HD2 TYR A 10 1.397 -7.874 -2.131 1.00 0.00 H new ATOM 0 HE1 TYR A 10 0.044 -5.241 1.816 1.00 0.00 H new ATOM 0 HE2 TYR A 10 0.907 -5.476 -2.373 1.00 0.00 H new ATOM 0 HH TYR A 10 0.924 -3.422 -0.856 1.00 0.00 H new ATOM 41 N MET A 11 -2.347 -10.589 -0.770 1.00 0.00 N ATOM 42 CA MET A 11 -3.547 -10.200 -1.570 1.00 0.00 C ATOM 43 C MET A 11 -4.521 -9.653 -0.523 1.00 0.00 C ATOM 44 O MET A 11 -4.774 -8.449 -0.405 1.00 0.00 O ATOM 45 CB MET A 11 -4.145 -11.434 -2.254 1.00 0.00 C ATOM 46 CG MET A 11 -4.345 -11.144 -3.743 1.00 0.00 C ATOM 47 SD MET A 11 -5.565 -12.297 -4.422 1.00 0.00 S ATOM 48 CE MET A 11 -4.526 -13.777 -4.381 1.00 0.00 C ATOM 0 H MET A 11 -2.338 -11.558 -0.452 1.00 0.00 H new ATOM 0 HA MET A 11 -3.320 -9.480 -2.356 1.00 0.00 H new ATOM 0 HB2 MET A 11 -3.484 -12.291 -2.125 1.00 0.00 H new ATOM 0 HB3 MET A 11 -5.097 -11.694 -1.792 1.00 0.00 H new ATOM 0 HG2 MET A 11 -4.682 -10.117 -3.883 1.00 0.00 H new ATOM 0 HG3 MET A 11 -3.399 -11.244 -4.275 1.00 0.00 H new ATOM 0 HE1 MET A 11 -5.020 -14.583 -4.923 1.00 0.00 H new ATOM 0 HE2 MET A 11 -3.566 -13.560 -4.849 1.00 0.00 H new ATOM 0 HE3 MET A 11 -4.366 -14.080 -3.346 1.00 0.00 H new ATOM 58 N ALA A 12 -4.967 -10.515 0.344 1.00 0.00 N ATOM 59 CA ALA A 12 -5.790 -10.030 1.463 1.00 0.00 C ATOM 60 C ALA A 12 -4.826 -9.168 2.271 1.00 0.00 C ATOM 61 O ALA A 12 -5.149 -8.078 2.743 1.00 0.00 O ATOM 62 CB ALA A 12 -6.289 -11.208 2.309 1.00 0.00 C ATOM 0 H ALA A 12 -4.796 -11.520 0.321 1.00 0.00 H new ATOM 0 HA ALA A 12 -6.676 -9.486 1.135 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -6.896 -10.833 3.133 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -6.890 -11.873 1.689 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -5.436 -11.757 2.708 1.00 0.00 H new ATOM 68 N ALA A 13 -3.591 -9.609 2.375 1.00 0.00 N ATOM 69 CA ALA A 13 -2.628 -8.754 3.085 1.00 0.00 C ATOM 70 C ALA A 13 -2.408 -7.524 2.187 1.00 0.00 C ATOM 71 O ALA A 13 -2.105 -6.415 2.651 1.00 0.00 O ATOM 72 CB ALA A 13 -1.312 -9.469 3.396 1.00 0.00 C ATOM 0 H ALA A 13 -3.233 -10.491 2.009 1.00 0.00 H new ATOM 0 HA ALA A 13 -3.022 -8.472 4.061 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -0.642 -8.787 3.920 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -1.510 -10.338 4.024 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -0.845 -9.792 2.466 1.00 0.00 H new ATOM 78 N ALA A 14 -2.665 -7.685 0.894 1.00 0.00 N ATOM 79 CA ALA A 14 -2.600 -6.509 -0.017 1.00 0.00 C ATOM 80 C ALA A 14 -3.486 -5.541 0.676 1.00 0.00 C ATOM 81 O ALA A 14 -3.130 -4.410 0.934 1.00 0.00 O ATOM 82 CB ALA A 14 -3.167 -6.793 -1.415 1.00 0.00 C ATOM 0 H ALA A 14 -2.911 -8.570 0.451 1.00 0.00 H new ATOM 0 HA ALA A 14 -1.574 -6.182 -0.188 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -3.089 -5.895 -2.028 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -2.601 -7.600 -1.880 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -4.214 -7.085 -1.331 1.00 0.00 H new ATOM 88 N VAL A 15 -4.616 -6.051 1.102 1.00 0.00 N ATOM 89 CA VAL A 15 -5.508 -5.212 1.914 1.00 0.00 C ATOM 90 C VAL A 15 -4.654 -4.774 3.109 1.00 0.00 C ATOM 91 O VAL A 15 -4.464 -3.604 3.334 1.00 0.00 O ATOM 92 CB VAL A 15 -6.750 -6.024 2.348 1.00 0.00 C ATOM 93 CG1 VAL A 15 -6.805 -6.201 3.872 1.00 0.00 C ATOM 94 CG2 VAL A 15 -8.010 -5.291 1.885 1.00 0.00 C ATOM 0 H VAL A 15 -4.944 -6.999 0.919 1.00 0.00 H new ATOM 0 HA VAL A 15 -5.893 -4.348 1.373 1.00 0.00 H new ATOM 0 HB VAL A 15 -6.687 -7.013 1.893 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -7.691 -6.776 4.140 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -5.913 -6.730 4.209 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -6.849 -5.223 4.351 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -8.892 -5.857 2.187 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -8.042 -4.300 2.338 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -7.996 -5.193 0.799 1.00 0.00 H new ATOM 104 N MET A 16 -4.077 -5.714 3.839 1.00 0.00 N ATOM 105 CA MET A 16 -3.180 -5.327 4.992 1.00 0.00 C ATOM 106 C MET A 16 -2.457 -4.019 4.617 1.00 0.00 C ATOM 107 O MET A 16 -2.926 -2.892 4.900 1.00 0.00 O ATOM 108 CB MET A 16 -2.216 -6.545 5.289 1.00 0.00 C ATOM 109 CG MET A 16 -0.720 -6.234 5.565 1.00 0.00 C ATOM 110 SD MET A 16 -0.557 -4.822 6.693 1.00 0.00 S ATOM 111 CE MET A 16 -1.313 -5.601 8.140 1.00 0.00 C ATOM 0 H MET A 16 -4.186 -6.717 3.690 1.00 0.00 H new ATOM 0 HA MET A 16 -3.726 -5.127 5.914 1.00 0.00 H new ATOM 0 HB2 MET A 16 -2.611 -7.082 6.151 1.00 0.00 H new ATOM 0 HB3 MET A 16 -2.265 -7.226 4.439 1.00 0.00 H new ATOM 0 HG2 MET A 16 -0.235 -7.109 5.997 1.00 0.00 H new ATOM 0 HG3 MET A 16 -0.209 -6.017 4.627 1.00 0.00 H new ATOM 0 HE1 MET A 16 -1.085 -5.015 9.030 1.00 0.00 H new ATOM 0 HE2 MET A 16 -2.393 -5.649 8.005 1.00 0.00 H new ATOM 0 HE3 MET A 16 -0.917 -6.610 8.259 1.00 0.00 H new ATOM 121 N MET A 17 -1.374 -4.104 3.936 1.00 0.00 N ATOM 122 CA MET A 17 -0.698 -2.842 3.561 1.00 0.00 C ATOM 123 C MET A 17 -1.476 -2.215 2.417 1.00 0.00 C ATOM 124 O MET A 17 -2.174 -1.258 2.595 1.00 0.00 O ATOM 125 CB MET A 17 0.743 -3.180 3.164 1.00 0.00 C ATOM 126 CG MET A 17 1.782 -2.096 3.532 1.00 0.00 C ATOM 127 SD MET A 17 1.117 -0.895 4.728 1.00 0.00 S ATOM 128 CE MET A 17 0.930 -2.038 6.116 1.00 0.00 C ATOM 0 H MET A 17 -0.928 -4.966 3.624 1.00 0.00 H new ATOM 0 HA MET A 17 -0.667 -2.127 4.383 1.00 0.00 H new ATOM 0 HB2 MET A 17 1.028 -4.116 3.644 1.00 0.00 H new ATOM 0 HB3 MET A 17 0.779 -3.349 2.088 1.00 0.00 H new ATOM 0 HG2 MET A 17 2.669 -2.571 3.950 1.00 0.00 H new ATOM 0 HG3 MET A 17 2.096 -1.573 2.629 1.00 0.00 H new ATOM 0 HE1 MET A 17 -0.129 -2.213 6.303 1.00 0.00 H new ATOM 0 HE2 MET A 17 1.418 -2.983 5.877 1.00 0.00 H new ATOM 0 HE3 MET A 17 1.389 -1.608 7.006 1.00 0.00 H new ATOM 138 N GLY A 18 -1.357 -2.776 1.263 1.00 0.00 N ATOM 139 CA GLY A 18 -2.069 -2.291 0.040 1.00 0.00 C ATOM 140 C GLY A 18 -3.250 -1.414 0.497 1.00 0.00 C ATOM 141 O GLY A 18 -3.366 -0.254 0.151 1.00 0.00 O ATOM 0 H GLY A 18 -0.768 -3.593 1.098 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -1.392 -1.719 -0.594 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -2.426 -3.133 -0.553 1.00 0.00 H new ATOM 145 N LEU A 19 -4.072 -1.913 1.362 1.00 0.00 N ATOM 146 CA LEU A 19 -5.132 -1.037 1.888 1.00 0.00 C ATOM 147 C LEU A 19 -4.415 0.107 2.599 1.00 0.00 C ATOM 148 O LEU A 19 -4.365 1.224 2.098 1.00 0.00 O ATOM 149 CB LEU A 19 -5.967 -1.805 2.877 1.00 0.00 C ATOM 150 CG LEU A 19 -7.317 -1.114 3.079 1.00 0.00 C ATOM 151 CD1 LEU A 19 -8.125 -1.868 4.136 1.00 0.00 C ATOM 152 CD2 LEU A 19 -7.087 0.325 3.548 1.00 0.00 C ATOM 0 H LEU A 19 -4.057 -2.868 1.720 1.00 0.00 H new ATOM 0 HA LEU A 19 -5.787 -0.670 1.098 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -6.121 -2.823 2.520 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -5.441 -1.877 3.829 1.00 0.00 H new ATOM 0 HG LEU A 19 -7.866 -1.109 2.137 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -9.086 -1.375 4.279 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -8.289 -2.894 3.806 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -7.576 -1.874 5.078 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -8.048 0.819 3.692 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -6.538 0.317 4.490 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -6.511 0.865 2.796 1.00 0.00 H new ATOM 164 N ALA A 20 -3.808 -0.162 3.745 1.00 0.00 N ATOM 165 CA ALA A 20 -3.068 0.944 4.423 1.00 0.00 C ATOM 166 C ALA A 20 -2.087 1.577 3.416 1.00 0.00 C ATOM 167 O ALA A 20 -2.196 2.736 3.060 1.00 0.00 O ATOM 168 CB ALA A 20 -2.289 0.382 5.615 1.00 0.00 C ATOM 0 H ALA A 20 -3.797 -1.066 4.217 1.00 0.00 H new ATOM 0 HA ALA A 20 -3.771 1.698 4.778 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -1.749 1.189 6.110 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -2.983 -0.076 6.320 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -1.580 -0.368 5.265 1.00 0.00 H new ATOM 174 N ALA A 21 -1.121 0.807 2.989 1.00 0.00 N ATOM 175 CA ALA A 21 -0.075 1.279 2.024 1.00 0.00 C ATOM 176 C ALA A 21 -0.597 1.577 0.626 1.00 0.00 C ATOM 177 O ALA A 21 -0.449 2.673 0.163 1.00 0.00 O ATOM 178 CB ALA A 21 1.006 0.303 2.026 1.00 0.00 C ATOM 0 H ALA A 21 -1.008 -0.165 3.278 1.00 0.00 H new ATOM 0 HA ALA A 21 0.292 2.249 2.360 1.00 0.00 H new ATOM 0 HB1 ALA A 21 1.784 0.620 1.331 1.00 0.00 H new ATOM 0 HB2 ALA A 21 1.425 0.226 3.029 1.00 0.00 H new ATOM 0 HB3 ALA A 21 0.619 -0.669 1.719 1.00 0.00 H new ATOM 184 N ILE A 22 -1.223 0.698 -0.074 1.00 0.00 N ATOM 185 CA ILE A 22 -1.729 1.173 -1.398 1.00 0.00 C ATOM 186 C ILE A 22 -2.643 2.360 -1.059 1.00 0.00 C ATOM 187 O ILE A 22 -2.810 3.280 -1.841 1.00 0.00 O ATOM 188 CB ILE A 22 -2.431 0.067 -2.220 1.00 0.00 C ATOM 189 CG1 ILE A 22 -1.397 -0.574 -3.156 1.00 0.00 C ATOM 190 CG2 ILE A 22 -3.562 0.665 -3.062 1.00 0.00 C ATOM 191 CD1 ILE A 22 -0.024 -0.564 -2.476 1.00 0.00 C ATOM 0 H ILE A 22 -1.406 -0.273 0.177 1.00 0.00 H new ATOM 0 HA ILE A 22 -0.914 1.471 -2.057 1.00 0.00 H new ATOM 0 HB ILE A 22 -2.851 -0.676 -1.542 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -1.690 -1.596 -3.395 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -1.353 -0.027 -4.098 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -4.046 -0.126 -3.635 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -4.293 1.138 -2.406 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -3.153 1.409 -3.745 1.00 0.00 H new ATOM 0 HD11 ILE A 22 0.713 -1.019 -3.138 1.00 0.00 H new ATOM 0 HD12 ILE A 22 0.267 0.464 -2.260 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -0.074 -1.130 -1.546 1.00 0.00 H new ATOM 203 N GLY A 23 -3.130 2.388 0.175 1.00 0.00 N ATOM 204 CA GLY A 23 -3.924 3.554 0.649 1.00 0.00 C ATOM 205 C GLY A 23 -2.940 4.692 0.830 1.00 0.00 C ATOM 206 O GLY A 23 -3.211 5.843 0.546 1.00 0.00 O ATOM 0 H GLY A 23 -3.003 1.646 0.863 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -4.696 3.819 -0.074 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -4.430 3.325 1.587 1.00 0.00 H new ATOM 210 N ALA A 24 -1.772 4.335 1.253 1.00 0.00 N ATOM 211 CA ALA A 24 -0.684 5.301 1.423 1.00 0.00 C ATOM 212 C ALA A 24 -0.056 5.480 0.055 1.00 0.00 C ATOM 213 O ALA A 24 -0.357 6.413 -0.659 1.00 0.00 O ATOM 214 CB ALA A 24 0.310 4.729 2.426 1.00 0.00 C ATOM 0 H ALA A 24 -1.524 3.376 1.495 1.00 0.00 H new ATOM 0 HA ALA A 24 -1.025 6.265 1.802 1.00 0.00 H new ATOM 0 HB1 ALA A 24 1.130 5.433 2.568 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -0.191 4.559 3.379 1.00 0.00 H new ATOM 0 HB3 ALA A 24 0.704 3.785 2.050 1.00 0.00 H new ATOM 220 N ALA A 25 0.774 4.562 -0.331 1.00 0.00 N ATOM 221 CA ALA A 25 1.384 4.626 -1.677 1.00 0.00 C ATOM 222 C ALA A 25 0.331 5.087 -2.693 1.00 0.00 C ATOM 223 O ALA A 25 0.501 6.083 -3.366 1.00 0.00 O ATOM 224 CB ALA A 25 1.873 3.228 -2.063 1.00 0.00 C ATOM 0 H ALA A 25 1.058 3.762 0.235 1.00 0.00 H new ATOM 0 HA ALA A 25 2.218 5.328 -1.672 1.00 0.00 H new ATOM 0 HB1 ALA A 25 2.325 3.262 -3.054 1.00 0.00 H new ATOM 0 HB2 ALA A 25 2.613 2.888 -1.338 1.00 0.00 H new ATOM 0 HB3 ALA A 25 1.030 2.537 -2.072 1.00 0.00 H new ATOM 421 N ILE A 63 4.444 4.666 5.120 1.00 0.00 N ATOM 422 CA ILE A 63 5.514 4.330 6.067 1.00 0.00 C ATOM 423 C ILE A 63 5.737 2.801 5.989 1.00 0.00 C ATOM 424 O ILE A 63 6.812 2.309 5.581 1.00 0.00 O ATOM 425 CB ILE A 63 4.885 4.777 7.373 1.00 0.00 C ATOM 426 CG1 ILE A 63 5.381 6.184 7.717 1.00 0.00 C ATOM 427 CG2 ILE A 63 5.231 3.821 8.524 1.00 0.00 C ATOM 428 CD1 ILE A 63 4.380 6.862 8.654 1.00 0.00 C ATOM 0 HA ILE A 63 6.491 4.784 5.905 1.00 0.00 H new ATOM 0 HB ILE A 63 3.802 4.775 7.246 1.00 0.00 H new ATOM 0 HG12 ILE A 63 6.361 6.130 8.192 1.00 0.00 H new ATOM 0 HG13 ILE A 63 5.500 6.772 6.807 1.00 0.00 H new ATOM 0 HG21 ILE A 63 4.763 4.174 9.443 1.00 0.00 H new ATOM 0 HG22 ILE A 63 4.864 2.822 8.290 1.00 0.00 H new ATOM 0 HG23 ILE A 63 6.312 3.788 8.657 1.00 0.00 H new ATOM 0 HD11 ILE A 63 4.732 7.864 8.899 1.00 0.00 H new ATOM 0 HD12 ILE A 63 3.409 6.929 8.163 1.00 0.00 H new ATOM 0 HD13 ILE A 63 4.284 6.277 9.569 1.00 0.00 H new ATOM 440 N PRO A 64 4.654 2.074 6.215 1.00 0.00 N ATOM 441 CA PRO A 64 4.691 0.642 6.039 1.00 0.00 C ATOM 442 C PRO A 64 4.784 0.477 4.533 1.00 0.00 C ATOM 443 O PRO A 64 5.859 0.284 4.021 1.00 0.00 O ATOM 444 CB PRO A 64 3.360 0.150 6.596 1.00 0.00 C ATOM 445 CG PRO A 64 2.406 1.350 6.502 1.00 0.00 C ATOM 446 CD PRO A 64 3.311 2.587 6.621 1.00 0.00 C ATOM 0 HA PRO A 64 5.501 0.100 6.527 1.00 0.00 H new ATOM 0 HB2 PRO A 64 2.983 -0.696 6.022 1.00 0.00 H new ATOM 0 HB3 PRO A 64 3.467 -0.187 7.627 1.00 0.00 H new ATOM 0 HG2 PRO A 64 1.862 1.349 5.558 1.00 0.00 H new ATOM 0 HG3 PRO A 64 1.662 1.327 7.299 1.00 0.00 H new ATOM 0 HD2 PRO A 64 2.976 3.394 5.970 1.00 0.00 H new ATOM 0 HD3 PRO A 64 3.322 2.981 7.637 1.00 0.00 H new ATOM 454 N MET A 65 3.669 0.658 3.805 1.00 0.00 N ATOM 455 CA MET A 65 3.665 0.613 2.286 1.00 0.00 C ATOM 456 C MET A 65 5.047 0.425 1.806 1.00 0.00 C ATOM 457 O MET A 65 5.470 -0.611 1.359 1.00 0.00 O ATOM 458 CB MET A 65 3.133 1.987 1.790 1.00 0.00 C ATOM 459 CG MET A 65 2.857 2.109 0.278 1.00 0.00 C ATOM 460 SD MET A 65 4.079 1.216 -0.731 1.00 0.00 S ATOM 461 CE MET A 65 5.093 2.640 -1.203 1.00 0.00 C ATOM 0 H MET A 65 2.753 0.837 4.216 1.00 0.00 H new ATOM 0 HA MET A 65 3.044 -0.204 1.917 1.00 0.00 H new ATOM 0 HB2 MET A 65 2.210 2.209 2.325 1.00 0.00 H new ATOM 0 HB3 MET A 65 3.856 2.754 2.069 1.00 0.00 H new ATOM 0 HG2 MET A 65 1.861 1.722 0.062 1.00 0.00 H new ATOM 0 HG3 MET A 65 2.858 3.162 -0.004 1.00 0.00 H new ATOM 0 HE1 MET A 65 5.085 2.749 -2.288 1.00 0.00 H new ATOM 0 HE2 MET A 65 4.689 3.542 -0.744 1.00 0.00 H new ATOM 0 HE3 MET A 65 6.117 2.487 -0.862 1.00 0.00 H new ATOM 471 N ILE A 66 5.726 1.458 1.941 1.00 0.00 N ATOM 472 CA ILE A 66 7.102 1.521 1.544 1.00 0.00 C ATOM 473 C ILE A 66 7.893 0.404 2.247 1.00 0.00 C ATOM 474 O ILE A 66 8.263 -0.550 1.594 1.00 0.00 O ATOM 475 CB ILE A 66 7.547 2.944 1.877 1.00 0.00 C ATOM 476 CG1 ILE A 66 6.309 3.877 1.640 1.00 0.00 C ATOM 477 CG2 ILE A 66 8.714 3.340 0.966 1.00 0.00 C ATOM 478 CD1 ILE A 66 6.745 5.255 1.127 1.00 0.00 C ATOM 0 H ILE A 66 5.365 2.326 2.337 1.00 0.00 H new ATOM 0 HA ILE A 66 7.274 1.341 0.483 1.00 0.00 H new ATOM 0 HB ILE A 66 7.889 3.028 2.909 1.00 0.00 H new ATOM 0 HG12 ILE A 66 5.634 3.415 0.920 1.00 0.00 H new ATOM 0 HG13 ILE A 66 5.753 3.991 2.570 1.00 0.00 H new ATOM 0 HG21 ILE A 66 9.032 4.355 1.203 1.00 0.00 H new ATOM 0 HG22 ILE A 66 9.546 2.653 1.121 1.00 0.00 H new ATOM 0 HG23 ILE A 66 8.395 3.293 -0.075 1.00 0.00 H new ATOM 0 HD11 ILE A 66 5.866 5.880 0.972 1.00 0.00 H new ATOM 0 HD12 ILE A 66 7.400 5.726 1.860 1.00 0.00 H new ATOM 0 HD13 ILE A 66 7.279 5.140 0.184 1.00 0.00 H new ATOM 490 N CYS A 67 8.115 0.452 3.555 1.00 0.00 N ATOM 491 CA CYS A 67 8.888 -0.661 4.208 1.00 0.00 C ATOM 492 C CYS A 67 7.980 -1.859 4.494 1.00 0.00 C ATOM 493 O CYS A 67 8.286 -3.011 4.205 1.00 0.00 O ATOM 494 CB CYS A 67 9.481 -0.157 5.524 1.00 0.00 C ATOM 495 SG CYS A 67 11.091 -0.938 5.798 1.00 0.00 S ATOM 0 H CYS A 67 7.801 1.196 4.179 1.00 0.00 H new ATOM 0 HA CYS A 67 9.682 -0.977 3.531 1.00 0.00 H new ATOM 0 HB2 CYS A 67 9.591 0.927 5.494 1.00 0.00 H new ATOM 0 HB3 CYS A 67 8.808 -0.387 6.350 1.00 0.00 H new ATOM 0 HG CYS A 67 11.597 -0.508 6.916 1.00 0.00 H new ATOM 501 N VAL A 68 6.884 -1.629 5.090 1.00 0.00 N ATOM 502 CA VAL A 68 6.018 -2.770 5.400 1.00 0.00 C ATOM 503 C VAL A 68 5.167 -3.083 4.181 1.00 0.00 C ATOM 504 O VAL A 68 5.035 -4.215 3.836 1.00 0.00 O ATOM 505 CB VAL A 68 5.287 -2.434 6.667 1.00 0.00 C ATOM 506 CG1 VAL A 68 4.654 -3.682 7.282 1.00 0.00 C ATOM 507 CG2 VAL A 68 6.381 -1.907 7.583 1.00 0.00 C ATOM 0 H VAL A 68 6.542 -0.713 5.379 1.00 0.00 H new ATOM 0 HA VAL A 68 6.551 -3.700 5.598 1.00 0.00 H new ATOM 0 HB VAL A 68 4.476 -1.724 6.503 1.00 0.00 H new ATOM 0 HG11 VAL A 68 4.131 -3.410 8.199 1.00 0.00 H new ATOM 0 HG12 VAL A 68 3.947 -4.117 6.576 1.00 0.00 H new ATOM 0 HG13 VAL A 68 5.433 -4.410 7.511 1.00 0.00 H new ATOM 0 HG21 VAL A 68 5.949 -1.631 8.545 1.00 0.00 H new ATOM 0 HG22 VAL A 68 7.134 -2.681 7.733 1.00 0.00 H new ATOM 0 HG23 VAL A 68 6.845 -1.032 7.129 1.00 0.00 H new ATOM 517 N GLY A 69 4.720 -2.120 3.416 1.00 0.00 N ATOM 518 CA GLY A 69 4.071 -2.503 2.152 1.00 0.00 C ATOM 519 C GLY A 69 5.201 -3.137 1.435 1.00 0.00 C ATOM 520 O GLY A 69 5.052 -4.042 0.649 1.00 0.00 O ATOM 0 H GLY A 69 4.778 -1.121 3.612 1.00 0.00 H new ATOM 0 HA2 GLY A 69 3.242 -3.193 2.307 1.00 0.00 H new ATOM 0 HA3 GLY A 69 3.673 -1.642 1.615 1.00 0.00 H new ATOM 524 N LEU A 70 6.397 -2.745 1.804 1.00 0.00 N ATOM 525 CA LEU A 70 7.485 -3.439 1.221 1.00 0.00 C ATOM 526 C LEU A 70 7.248 -4.891 1.579 1.00 0.00 C ATOM 527 O LEU A 70 7.219 -5.779 0.739 1.00 0.00 O ATOM 528 CB LEU A 70 8.809 -2.993 1.839 1.00 0.00 C ATOM 529 CG LEU A 70 9.853 -2.755 0.747 1.00 0.00 C ATOM 530 CD1 LEU A 70 11.224 -2.538 1.389 1.00 0.00 C ATOM 531 CD2 LEU A 70 9.909 -3.973 -0.177 1.00 0.00 C ATOM 0 H LEU A 70 6.621 -1.998 2.462 1.00 0.00 H new ATOM 0 HA LEU A 70 7.544 -3.259 0.148 1.00 0.00 H new ATOM 0 HB2 LEU A 70 8.660 -2.079 2.414 1.00 0.00 H new ATOM 0 HB3 LEU A 70 9.167 -3.752 2.534 1.00 0.00 H new ATOM 0 HG LEU A 70 9.580 -1.872 0.169 1.00 0.00 H new ATOM 0 HD11 LEU A 70 11.968 -2.368 0.610 1.00 0.00 H new ATOM 0 HD12 LEU A 70 11.184 -1.670 2.048 1.00 0.00 H new ATOM 0 HD13 LEU A 70 11.499 -3.420 1.967 1.00 0.00 H new ATOM 0 HD21 LEU A 70 10.653 -3.805 -0.956 1.00 0.00 H new ATOM 0 HD22 LEU A 70 10.182 -4.856 0.401 1.00 0.00 H new ATOM 0 HD23 LEU A 70 8.932 -4.127 -0.635 1.00 0.00 H new ATOM 543 N GLY A 71 7.032 -5.141 2.847 1.00 0.00 N ATOM 544 CA GLY A 71 6.796 -6.573 3.216 1.00 0.00 C ATOM 545 C GLY A 71 5.390 -7.004 3.312 1.00 0.00 C ATOM 546 O GLY A 71 5.118 -8.137 3.678 1.00 0.00 O ATOM 0 H GLY A 71 7.009 -4.460 3.606 1.00 0.00 H new ATOM 0 HA2 GLY A 71 7.296 -7.202 2.480 1.00 0.00 H new ATOM 0 HA3 GLY A 71 7.277 -6.762 4.176 1.00 0.00 H new ATOM 550 N LEU A 72 4.520 -6.244 2.852 1.00 0.00 N ATOM 551 CA LEU A 72 3.189 -6.759 2.768 1.00 0.00 C ATOM 552 C LEU A 72 3.190 -7.046 1.274 1.00 0.00 C ATOM 553 O LEU A 72 3.005 -8.172 0.810 1.00 0.00 O ATOM 554 CB LEU A 72 2.170 -5.751 3.256 1.00 0.00 C ATOM 555 CG LEU A 72 2.121 -5.768 4.795 1.00 0.00 C ATOM 556 CD1 LEU A 72 1.900 -7.184 5.283 1.00 0.00 C ATOM 557 CD2 LEU A 72 3.418 -5.268 5.398 1.00 0.00 C ATOM 0 H LEU A 72 4.662 -5.287 2.528 1.00 0.00 H new ATOM 0 HA LEU A 72 2.924 -7.618 3.384 1.00 0.00 H new ATOM 0 HB2 LEU A 72 2.432 -4.754 2.902 1.00 0.00 H new ATOM 0 HB3 LEU A 72 1.187 -5.986 2.848 1.00 0.00 H new ATOM 0 HG LEU A 72 1.305 -5.114 5.102 1.00 0.00 H new ATOM 0 HD11 LEU A 72 1.866 -7.192 6.372 1.00 0.00 H new ATOM 0 HD12 LEU A 72 0.957 -7.562 4.888 1.00 0.00 H new ATOM 0 HD13 LEU A 72 2.718 -7.819 4.941 1.00 0.00 H new ATOM 0 HD21 LEU A 72 3.347 -5.294 6.485 1.00 0.00 H new ATOM 0 HD22 LEU A 72 4.240 -5.905 5.072 1.00 0.00 H new ATOM 0 HD23 LEU A 72 3.601 -4.245 5.070 1.00 0.00 H new ATOM 569 N TYR A 73 3.635 -6.086 0.520 1.00 0.00 N ATOM 570 CA TYR A 73 3.860 -6.366 -0.900 1.00 0.00 C ATOM 571 C TYR A 73 4.795 -7.611 -0.870 1.00 0.00 C ATOM 572 O TYR A 73 4.692 -8.524 -1.687 1.00 0.00 O ATOM 573 CB TYR A 73 4.453 -5.146 -1.623 1.00 0.00 C ATOM 574 CG TYR A 73 3.641 -3.832 -1.383 1.00 0.00 C ATOM 575 CD1 TYR A 73 2.731 -3.653 -0.294 1.00 0.00 C ATOM 576 CD2 TYR A 73 3.874 -2.735 -2.236 1.00 0.00 C ATOM 577 CE1 TYR A 73 2.105 -2.410 -0.096 1.00 0.00 C ATOM 578 CE2 TYR A 73 3.224 -1.510 -2.027 1.00 0.00 C ATOM 579 CZ TYR A 73 2.353 -1.353 -0.961 1.00 0.00 C ATOM 580 OH TYR A 73 1.738 -0.143 -0.757 1.00 0.00 O ATOM 0 H TYR A 73 3.847 -5.137 0.828 1.00 0.00 H new ATOM 0 HA TYR A 73 2.951 -6.568 -1.466 1.00 0.00 H new ATOM 0 HB2 TYR A 73 5.480 -4.997 -1.288 1.00 0.00 H new ATOM 0 HB3 TYR A 73 4.493 -5.350 -2.693 1.00 0.00 H new ATOM 0 HD1 TYR A 73 2.525 -4.474 0.377 1.00 0.00 H new ATOM 0 HD2 TYR A 73 4.562 -2.839 -3.062 1.00 0.00 H new ATOM 0 HE1 TYR A 73 1.427 -2.277 0.734 1.00 0.00 H new ATOM 0 HE2 TYR A 73 3.403 -0.685 -2.700 1.00 0.00 H new ATOM 0 HH TYR A 73 2.168 0.540 -1.312 1.00 0.00 H new ATOM 590 N VAL A 74 5.590 -7.745 0.200 1.00 0.00 N ATOM 591 CA VAL A 74 6.355 -9.029 0.356 1.00 0.00 C ATOM 592 C VAL A 74 5.368 -10.015 0.998 1.00 0.00 C ATOM 593 O VAL A 74 5.433 -11.193 0.726 1.00 0.00 O ATOM 594 CB VAL A 74 7.610 -8.931 1.234 1.00 0.00 C ATOM 595 CG1 VAL A 74 8.322 -10.283 1.243 1.00 0.00 C ATOM 596 CG2 VAL A 74 8.565 -7.877 0.675 1.00 0.00 C ATOM 0 H VAL A 74 5.729 -7.048 0.932 1.00 0.00 H new ATOM 0 HA VAL A 74 6.724 -9.334 -0.623 1.00 0.00 H new ATOM 0 HB VAL A 74 7.314 -8.650 2.245 1.00 0.00 H new ATOM 0 HG11 VAL A 74 9.215 -10.220 1.865 1.00 0.00 H new ATOM 0 HG12 VAL A 74 7.653 -11.044 1.645 1.00 0.00 H new ATOM 0 HG13 VAL A 74 8.607 -10.551 0.226 1.00 0.00 H new ATOM 0 HG21 VAL A 74 9.451 -7.817 1.307 1.00 0.00 H new ATOM 0 HG22 VAL A 74 8.859 -8.153 -0.338 1.00 0.00 H new ATOM 0 HG23 VAL A 74 8.067 -6.908 0.656 1.00 0.00 H new ATOM 606 N MET A 75 4.415 -9.517 1.815 1.00 0.00 N ATOM 607 CA MET A 75 3.349 -10.413 2.421 1.00 0.00 C ATOM 608 C MET A 75 3.099 -11.506 1.392 1.00 0.00 C ATOM 609 O MET A 75 2.951 -12.668 1.711 1.00 0.00 O ATOM 610 CB MET A 75 2.007 -9.723 2.701 1.00 0.00 C ATOM 611 CG MET A 75 1.713 -9.851 4.186 1.00 0.00 C ATOM 612 SD MET A 75 1.671 -11.601 4.646 1.00 0.00 S ATOM 613 CE MET A 75 1.825 -11.371 6.434 1.00 0.00 C ATOM 0 H MET A 75 4.343 -8.534 2.077 1.00 0.00 H new ATOM 0 HA MET A 75 3.714 -10.761 3.388 1.00 0.00 H new ATOM 0 HB2 MET A 75 2.050 -8.673 2.410 1.00 0.00 H new ATOM 0 HB3 MET A 75 1.212 -10.184 2.114 1.00 0.00 H new ATOM 0 HG2 MET A 75 2.476 -9.330 4.765 1.00 0.00 H new ATOM 0 HG3 MET A 75 0.759 -9.380 4.420 1.00 0.00 H new ATOM 0 HE1 MET A 75 1.821 -12.343 6.928 1.00 0.00 H new ATOM 0 HE2 MET A 75 2.760 -10.856 6.655 1.00 0.00 H new ATOM 0 HE3 MET A 75 0.987 -10.776 6.798 1.00 0.00 H new ATOM 623 N PHE A 76 3.143 -11.124 0.114 1.00 0.00 N ATOM 624 CA PHE A 76 3.006 -12.160 -0.963 1.00 0.00 C ATOM 625 C PHE A 76 4.352 -12.317 -1.618 1.00 0.00 C ATOM 626 O PHE A 76 4.707 -13.389 -2.069 1.00 0.00 O ATOM 627 CB PHE A 76 1.948 -11.835 -2.038 1.00 0.00 C ATOM 628 CG PHE A 76 2.431 -10.828 -3.091 1.00 0.00 C ATOM 629 CD1 PHE A 76 3.578 -11.060 -3.879 1.00 0.00 C ATOM 630 CD2 PHE A 76 1.706 -9.649 -3.280 1.00 0.00 C ATOM 631 CE1 PHE A 76 3.985 -10.111 -4.828 1.00 0.00 C ATOM 632 CE2 PHE A 76 2.115 -8.702 -4.226 1.00 0.00 C ATOM 633 CZ PHE A 76 3.255 -8.931 -4.998 1.00 0.00 C ATOM 0 H PHE A 76 3.265 -10.164 -0.210 1.00 0.00 H new ATOM 0 HA PHE A 76 2.661 -13.077 -0.486 1.00 0.00 H new ATOM 0 HB2 PHE A 76 1.655 -12.758 -2.538 1.00 0.00 H new ATOM 0 HB3 PHE A 76 1.057 -11.439 -1.551 1.00 0.00 H new ATOM 0 HD1 PHE A 76 4.144 -11.971 -3.751 1.00 0.00 H new ATOM 0 HD2 PHE A 76 0.820 -9.466 -2.690 1.00 0.00 H new ATOM 0 HE1 PHE A 76 4.864 -10.292 -5.429 1.00 0.00 H new ATOM 0 HE2 PHE A 76 1.548 -7.793 -4.359 1.00 0.00 H new ATOM 0 HZ PHE A 76 3.572 -8.198 -5.725 1.00 0.00 H new ATOM 643 N ALA A 77 5.140 -11.270 -1.654 1.00 0.00 N ATOM 644 CA ALA A 77 6.489 -11.429 -2.254 1.00 0.00 C ATOM 645 C ALA A 77 7.413 -11.953 -1.149 1.00 0.00 C ATOM 646 O ALA A 77 8.543 -11.536 -1.004 1.00 0.00 O ATOM 647 CB ALA A 77 7.001 -10.088 -2.786 1.00 0.00 C ATOM 0 H ALA A 77 4.912 -10.340 -1.303 1.00 0.00 H new ATOM 0 HA ALA A 77 6.458 -12.122 -3.095 1.00 0.00 H new ATOM 0 HB1 ALA A 77 7.991 -10.224 -3.222 1.00 0.00 H new ATOM 0 HB2 ALA A 77 6.317 -9.714 -3.548 1.00 0.00 H new ATOM 0 HB3 ALA A 77 7.060 -9.371 -1.968 1.00 0.00 H new ATOM 653 N VAL A 78 6.899 -12.861 -0.356 1.00 0.00 N ATOM 654 CA VAL A 78 7.660 -13.443 0.779 1.00 0.00 C ATOM 655 C VAL A 78 8.323 -14.749 0.335 1.00 0.00 C ATOM 656 O VAL A 78 8.400 -15.704 1.082 1.00 0.00 O ATOM 657 CB VAL A 78 6.682 -13.728 1.941 1.00 0.00 C ATOM 658 CG1 VAL A 78 6.613 -12.510 2.864 1.00 0.00 C ATOM 659 CG2 VAL A 78 5.273 -14.032 1.393 1.00 0.00 C ATOM 0 H VAL A 78 5.953 -13.230 -0.457 1.00 0.00 H new ATOM 0 HA VAL A 78 8.430 -12.744 1.106 1.00 0.00 H new ATOM 0 HB VAL A 78 7.042 -14.593 2.498 1.00 0.00 H new ATOM 0 HG11 VAL A 78 5.923 -12.713 3.683 1.00 0.00 H new ATOM 0 HG12 VAL A 78 7.604 -12.303 3.268 1.00 0.00 H new ATOM 0 HG13 VAL A 78 6.263 -11.645 2.300 1.00 0.00 H new ATOM 0 HG21 VAL A 78 4.595 -14.231 2.223 1.00 0.00 H new ATOM 0 HG22 VAL A 78 4.911 -13.175 0.826 1.00 0.00 H new ATOM 0 HG23 VAL A 78 5.316 -14.906 0.743 1.00 0.00 H new