USER MOD reduce.3.24.130724 H: found=0, std=0, add=350, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 351 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 165:sc= -9.23! USER MOD Single : A 11 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 16 MET CE :methyl -140:sc= -0.0578 (180deg=-0.599) USER MOD Single : A 17 MET CE :methyl -102:sc= -12.5! (180deg=-18.9!) USER MOD Single : A 52 GLN : amide:sc= -4.4! C(o=-4.4!,f=-3.1!) USER MOD Single : A 57 MET CE :methyl -158:sc= -0.664 (180deg=-1.88) USER MOD Single : A 65 MET CE :methyl 151:sc= -14.6! (180deg=-19.1!) USER MOD Single : A 67 CYS SG : rot 180:sc= 0 USER MOD Single : A 73 TYR OH : rot -177:sc= -5.17! USER MOD Single : A 75 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 9 0.223 -14.387 0.076 1.00 0.00 N ATOM 2 CA LEU A 9 -0.801 -13.999 1.089 1.00 0.00 C ATOM 3 C LEU A 9 -0.990 -12.480 1.062 1.00 0.00 C ATOM 4 O LEU A 9 -1.961 -11.948 1.590 1.00 0.00 O ATOM 5 CB LEU A 9 -0.328 -14.429 2.480 1.00 0.00 C ATOM 6 CG LEU A 9 -1.403 -15.297 3.135 1.00 0.00 C ATOM 7 CD1 LEU A 9 -2.708 -14.505 3.237 1.00 0.00 C ATOM 8 CD2 LEU A 9 -1.632 -16.551 2.290 1.00 0.00 C ATOM 0 HA LEU A 9 -1.747 -14.489 0.859 1.00 0.00 H new ATOM 0 HB2 LEU A 9 0.607 -14.984 2.403 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -0.128 -13.552 3.096 1.00 0.00 H new ATOM 0 HG LEU A 9 -1.076 -15.587 4.133 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -3.474 -15.124 3.704 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -2.545 -13.612 3.841 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -3.036 -14.214 2.239 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -2.398 -17.170 2.757 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -1.958 -16.262 1.291 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -0.703 -17.116 2.219 1.00 0.00 H new ATOM 20 N TYR A 10 -0.082 -11.763 0.445 1.00 0.00 N ATOM 21 CA TYR A 10 -0.241 -10.284 0.405 1.00 0.00 C ATOM 22 C TYR A 10 -1.355 -9.874 -0.546 1.00 0.00 C ATOM 23 O TYR A 10 -1.386 -8.752 -0.958 1.00 0.00 O ATOM 24 CB TYR A 10 1.063 -9.576 0.025 1.00 0.00 C ATOM 25 CG TYR A 10 0.915 -8.078 0.203 1.00 0.00 C ATOM 26 CD1 TYR A 10 0.574 -7.512 1.442 1.00 0.00 C ATOM 27 CD2 TYR A 10 1.048 -7.262 -0.905 1.00 0.00 C ATOM 28 CE1 TYR A 10 0.338 -6.135 1.530 1.00 0.00 C ATOM 29 CE2 TYR A 10 0.850 -5.886 -0.807 1.00 0.00 C ATOM 30 CZ TYR A 10 0.471 -5.328 0.403 1.00 0.00 C ATOM 31 OH TYR A 10 0.228 -3.984 0.486 1.00 0.00 O ATOM 0 H TYR A 10 0.746 -12.133 -0.023 1.00 0.00 H new ATOM 0 HA TYR A 10 -0.510 -9.972 1.414 1.00 0.00 H new ATOM 0 HB2 TYR A 10 1.880 -9.945 0.645 1.00 0.00 H new ATOM 0 HB3 TYR A 10 1.321 -9.803 -1.009 1.00 0.00 H new ATOM 0 HD1 TYR A 10 0.494 -8.135 2.321 1.00 0.00 H new ATOM 0 HD2 TYR A 10 1.309 -7.696 -1.859 1.00 0.00 H new ATOM 0 HE1 TYR A 10 0.052 -5.697 2.475 1.00 0.00 H new ATOM 0 HE2 TYR A 10 0.992 -5.256 -1.673 1.00 0.00 H new ATOM 0 HH TYR A 10 0.591 -3.536 -0.307 1.00 0.00 H new ATOM 41 N MET A 11 -2.311 -10.735 -0.832 1.00 0.00 N ATOM 42 CA MET A 11 -3.474 -10.321 -1.671 1.00 0.00 C ATOM 43 C MET A 11 -4.461 -9.756 -0.647 1.00 0.00 C ATOM 44 O MET A 11 -4.702 -8.550 -0.536 1.00 0.00 O ATOM 45 CB MET A 11 -4.078 -11.540 -2.374 1.00 0.00 C ATOM 46 CG MET A 11 -3.127 -12.019 -3.471 1.00 0.00 C ATOM 47 SD MET A 11 -3.727 -13.590 -4.145 1.00 0.00 S ATOM 48 CE MET A 11 -4.605 -12.906 -5.572 1.00 0.00 C ATOM 0 H MET A 11 -2.330 -11.705 -0.517 1.00 0.00 H new ATOM 0 HA MET A 11 -3.211 -9.608 -2.453 1.00 0.00 H new ATOM 0 HB2 MET A 11 -4.252 -12.340 -1.654 1.00 0.00 H new ATOM 0 HB3 MET A 11 -5.046 -11.283 -2.804 1.00 0.00 H new ATOM 0 HG2 MET A 11 -3.062 -11.272 -4.262 1.00 0.00 H new ATOM 0 HG3 MET A 11 -2.122 -12.144 -3.067 1.00 0.00 H new ATOM 0 HE1 MET A 11 -5.061 -13.716 -6.141 1.00 0.00 H new ATOM 0 HE2 MET A 11 -5.381 -12.222 -5.228 1.00 0.00 H new ATOM 0 HE3 MET A 11 -3.902 -12.367 -6.207 1.00 0.00 H new ATOM 58 N ALA A 12 -4.928 -10.613 0.212 1.00 0.00 N ATOM 59 CA ALA A 12 -5.758 -10.122 1.320 1.00 0.00 C ATOM 60 C ALA A 12 -4.785 -9.288 2.148 1.00 0.00 C ATOM 61 O ALA A 12 -5.060 -8.156 2.548 1.00 0.00 O ATOM 62 CB ALA A 12 -6.298 -11.292 2.143 1.00 0.00 C ATOM 0 H ALA A 12 -4.769 -11.620 0.189 1.00 0.00 H new ATOM 0 HA ALA A 12 -6.628 -9.556 0.986 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -6.911 -10.910 2.960 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -6.903 -11.936 1.506 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -5.465 -11.865 2.551 1.00 0.00 H new ATOM 68 N ALA A 13 -3.596 -9.813 2.358 1.00 0.00 N ATOM 69 CA ALA A 13 -2.624 -8.994 3.098 1.00 0.00 C ATOM 70 C ALA A 13 -2.345 -7.750 2.215 1.00 0.00 C ATOM 71 O ALA A 13 -1.986 -6.666 2.700 1.00 0.00 O ATOM 72 CB ALA A 13 -1.348 -9.767 3.442 1.00 0.00 C ATOM 0 H ALA A 13 -3.281 -10.735 2.057 1.00 0.00 H new ATOM 0 HA ALA A 13 -3.027 -8.697 4.067 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -0.664 -9.117 3.988 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -1.600 -10.629 4.060 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -0.870 -10.107 2.523 1.00 0.00 H new ATOM 78 N ALA A 14 -2.610 -7.880 0.918 1.00 0.00 N ATOM 79 CA ALA A 14 -2.475 -6.703 0.013 1.00 0.00 C ATOM 80 C ALA A 14 -3.411 -5.694 0.581 1.00 0.00 C ATOM 81 O ALA A 14 -3.051 -4.572 0.809 1.00 0.00 O ATOM 82 CB ALA A 14 -2.920 -6.972 -1.432 1.00 0.00 C ATOM 0 H ALA A 14 -2.909 -8.745 0.467 1.00 0.00 H new ATOM 0 HA ALA A 14 -1.428 -6.405 -0.036 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -2.791 -6.068 -2.027 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -2.316 -7.774 -1.856 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -3.970 -7.265 -1.441 1.00 0.00 H new ATOM 88 N VAL A 15 -4.615 -6.096 0.874 1.00 0.00 N ATOM 89 CA VAL A 15 -5.512 -5.107 1.504 1.00 0.00 C ATOM 90 C VAL A 15 -4.816 -4.693 2.802 1.00 0.00 C ATOM 91 O VAL A 15 -4.842 -3.544 3.199 1.00 0.00 O ATOM 92 CB VAL A 15 -6.912 -5.703 1.765 1.00 0.00 C ATOM 93 CG1 VAL A 15 -7.209 -6.790 0.731 1.00 0.00 C ATOM 94 CG2 VAL A 15 -7.009 -6.309 3.172 1.00 0.00 C ATOM 0 H VAL A 15 -5.000 -7.027 0.711 1.00 0.00 H new ATOM 0 HA VAL A 15 -5.683 -4.247 0.857 1.00 0.00 H new ATOM 0 HB VAL A 15 -7.640 -4.896 1.685 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -8.198 -7.209 0.917 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -7.181 -6.358 -0.269 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -6.460 -7.579 0.807 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -8.007 -6.720 3.323 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -6.270 -7.103 3.278 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -6.819 -5.535 3.915 1.00 0.00 H new ATOM 104 N MET A 16 -4.139 -5.625 3.435 1.00 0.00 N ATOM 105 CA MET A 16 -3.399 -5.288 4.693 1.00 0.00 C ATOM 106 C MET A 16 -2.497 -4.057 4.456 1.00 0.00 C ATOM 107 O MET A 16 -2.885 -2.905 4.711 1.00 0.00 O ATOM 108 CB MET A 16 -2.635 -6.589 5.186 1.00 0.00 C ATOM 109 CG MET A 16 -1.097 -6.492 5.467 1.00 0.00 C ATOM 110 SD MET A 16 -0.765 -5.091 6.580 1.00 0.00 S ATOM 111 CE MET A 16 -0.726 -6.034 8.124 1.00 0.00 C ATOM 0 H MET A 16 -4.068 -6.598 3.136 1.00 0.00 H new ATOM 0 HA MET A 16 -4.073 -4.996 5.498 1.00 0.00 H new ATOM 0 HB2 MET A 16 -3.118 -6.930 6.102 1.00 0.00 H new ATOM 0 HB3 MET A 16 -2.787 -7.366 4.437 1.00 0.00 H new ATOM 0 HG2 MET A 16 -0.740 -7.419 5.917 1.00 0.00 H new ATOM 0 HG3 MET A 16 -0.554 -6.362 4.531 1.00 0.00 H new ATOM 0 HE1 MET A 16 -1.225 -5.467 8.910 1.00 0.00 H new ATOM 0 HE2 MET A 16 -1.238 -6.986 7.982 1.00 0.00 H new ATOM 0 HE3 MET A 16 0.309 -6.219 8.411 1.00 0.00 H new ATOM 121 N MET A 17 -1.320 -4.270 3.978 1.00 0.00 N ATOM 122 CA MET A 17 -0.372 -3.136 3.774 1.00 0.00 C ATOM 123 C MET A 17 -0.549 -2.529 2.409 1.00 0.00 C ATOM 124 O MET A 17 0.165 -1.661 2.015 1.00 0.00 O ATOM 125 CB MET A 17 1.006 -3.724 3.840 1.00 0.00 C ATOM 126 CG MET A 17 2.009 -2.770 4.460 1.00 0.00 C ATOM 127 SD MET A 17 1.464 -2.268 6.111 1.00 0.00 S ATOM 128 CE MET A 17 2.580 -3.332 7.052 1.00 0.00 C ATOM 0 H MET A 17 -0.959 -5.187 3.713 1.00 0.00 H new ATOM 0 HA MET A 17 -0.543 -2.364 4.524 1.00 0.00 H new ATOM 0 HB2 MET A 17 0.978 -4.646 4.421 1.00 0.00 H new ATOM 0 HB3 MET A 17 1.334 -3.990 2.835 1.00 0.00 H new ATOM 0 HG2 MET A 17 2.986 -3.249 4.523 1.00 0.00 H new ATOM 0 HG3 MET A 17 2.125 -1.891 3.826 1.00 0.00 H new ATOM 0 HE1 MET A 17 2.032 -4.201 7.418 1.00 0.00 H new ATOM 0 HE2 MET A 17 3.396 -3.662 6.409 1.00 0.00 H new ATOM 0 HE3 MET A 17 2.986 -2.776 7.898 1.00 0.00 H new ATOM 138 N GLY A 18 -1.521 -2.958 1.720 1.00 0.00 N ATOM 139 CA GLY A 18 -1.812 -2.431 0.374 1.00 0.00 C ATOM 140 C GLY A 18 -3.043 -1.572 0.541 1.00 0.00 C ATOM 141 O GLY A 18 -3.054 -0.416 0.223 1.00 0.00 O ATOM 0 H GLY A 18 -2.164 -3.685 2.035 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -0.975 -1.848 -0.010 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -1.990 -3.239 -0.335 1.00 0.00 H new ATOM 145 N LEU A 19 -4.082 -2.080 1.140 1.00 0.00 N ATOM 146 CA LEU A 19 -5.199 -1.157 1.391 1.00 0.00 C ATOM 147 C LEU A 19 -4.546 -0.092 2.253 1.00 0.00 C ATOM 148 O LEU A 19 -4.569 1.097 1.945 1.00 0.00 O ATOM 149 CB LEU A 19 -6.329 -1.840 2.155 1.00 0.00 C ATOM 150 CG LEU A 19 -7.666 -1.201 1.780 1.00 0.00 C ATOM 151 CD1 LEU A 19 -8.801 -2.184 2.064 1.00 0.00 C ATOM 152 CD2 LEU A 19 -7.872 0.068 2.612 1.00 0.00 C ATOM 0 H LEU A 19 -4.198 -3.045 1.450 1.00 0.00 H new ATOM 0 HA LEU A 19 -5.656 -0.777 0.477 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -6.346 -2.905 1.922 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -6.161 -1.751 3.228 1.00 0.00 H new ATOM 0 HG LEU A 19 -7.663 -0.948 0.720 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -9.754 -1.727 1.796 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -8.654 -3.089 1.475 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -8.806 -2.438 3.124 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -8.825 0.526 2.347 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -7.875 -0.188 3.671 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -7.063 0.770 2.411 1.00 0.00 H new ATOM 164 N ALA A 20 -3.857 -0.545 3.288 1.00 0.00 N ATOM 165 CA ALA A 20 -3.117 0.406 4.145 1.00 0.00 C ATOM 166 C ALA A 20 -2.043 1.124 3.308 1.00 0.00 C ATOM 167 O ALA A 20 -1.894 2.332 3.402 1.00 0.00 O ATOM 168 CB ALA A 20 -2.458 -0.352 5.295 1.00 0.00 C ATOM 0 H ALA A 20 -3.786 -1.526 3.560 1.00 0.00 H new ATOM 0 HA ALA A 20 -3.807 1.145 4.551 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -1.912 0.349 5.927 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -3.224 -0.854 5.886 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -1.767 -1.093 4.894 1.00 0.00 H new ATOM 174 N ALA A 21 -1.297 0.418 2.469 1.00 0.00 N ATOM 175 CA ALA A 21 -0.272 1.153 1.667 1.00 0.00 C ATOM 176 C ALA A 21 -0.824 1.617 0.347 1.00 0.00 C ATOM 177 O ALA A 21 -0.906 2.785 0.134 1.00 0.00 O ATOM 178 CB ALA A 21 1.061 0.469 1.578 1.00 0.00 C ATOM 0 H ALA A 21 -1.355 -0.589 2.316 1.00 0.00 H new ATOM 0 HA ALA A 21 -0.040 2.055 2.232 1.00 0.00 H new ATOM 0 HB1 ALA A 21 1.741 1.074 0.978 1.00 0.00 H new ATOM 0 HB2 ALA A 21 1.474 0.345 2.579 1.00 0.00 H new ATOM 0 HB3 ALA A 21 0.938 -0.509 1.112 1.00 0.00 H new ATOM 184 N ILE A 22 -1.291 0.790 -0.525 1.00 0.00 N ATOM 185 CA ILE A 22 -1.915 1.375 -1.746 1.00 0.00 C ATOM 186 C ILE A 22 -2.802 2.527 -1.244 1.00 0.00 C ATOM 187 O ILE A 22 -2.888 3.573 -1.863 1.00 0.00 O ATOM 188 CB ILE A 22 -2.724 0.317 -2.497 1.00 0.00 C ATOM 189 CG1 ILE A 22 -1.762 -0.595 -3.283 1.00 0.00 C ATOM 190 CG2 ILE A 22 -3.680 1.004 -3.472 1.00 0.00 C ATOM 191 CD1 ILE A 22 -0.440 -0.767 -2.516 1.00 0.00 C ATOM 0 H ILE A 22 -1.276 -0.228 -0.462 1.00 0.00 H new ATOM 0 HA ILE A 22 -1.171 1.738 -2.455 1.00 0.00 H new ATOM 0 HB ILE A 22 -3.296 -0.279 -1.785 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -2.225 -1.568 -3.446 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -1.566 -0.167 -4.266 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -4.257 0.250 -4.008 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -4.358 1.655 -2.919 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -3.108 1.598 -4.185 1.00 0.00 H new ATOM 0 HD11 ILE A 22 0.229 -1.414 -3.084 1.00 0.00 H new ATOM 0 HD12 ILE A 22 0.029 0.207 -2.376 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -0.640 -1.216 -1.543 1.00 0.00 H new ATOM 203 N GLY A 23 -3.337 2.375 -0.032 1.00 0.00 N ATOM 204 CA GLY A 23 -4.105 3.478 0.607 1.00 0.00 C ATOM 205 C GLY A 23 -3.119 4.581 0.954 1.00 0.00 C ATOM 206 O GLY A 23 -3.299 5.733 0.616 1.00 0.00 O ATOM 0 H GLY A 23 -3.264 1.525 0.527 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -4.875 3.851 -0.069 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -4.613 3.122 1.503 1.00 0.00 H new ATOM 210 N ALA A 24 -2.047 4.203 1.578 1.00 0.00 N ATOM 211 CA ALA A 24 -0.989 5.175 1.907 1.00 0.00 C ATOM 212 C ALA A 24 -0.111 5.306 0.666 1.00 0.00 C ATOM 213 O ALA A 24 -0.169 6.272 -0.065 1.00 0.00 O ATOM 214 CB ALA A 24 -0.174 4.623 3.066 1.00 0.00 C ATOM 0 H ALA A 24 -1.860 3.246 1.877 1.00 0.00 H new ATOM 0 HA ALA A 24 -1.397 6.145 2.191 1.00 0.00 H new ATOM 0 HB1 ALA A 24 0.615 5.329 3.325 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -0.823 4.473 3.928 1.00 0.00 H new ATOM 0 HB3 ALA A 24 0.271 3.671 2.777 1.00 0.00 H new ATOM 220 N ALA A 25 0.677 4.301 0.421 1.00 0.00 N ATOM 221 CA ALA A 25 1.553 4.279 -0.765 1.00 0.00 C ATOM 222 C ALA A 25 0.767 4.687 -2.031 1.00 0.00 C ATOM 223 O ALA A 25 1.215 5.529 -2.784 1.00 0.00 O ATOM 224 CB ALA A 25 2.114 2.855 -0.898 1.00 0.00 C ATOM 0 H ALA A 25 0.748 3.474 1.014 1.00 0.00 H new ATOM 0 HA ALA A 25 2.368 4.995 -0.653 1.00 0.00 H new ATOM 0 HB1 ALA A 25 2.769 2.802 -1.768 1.00 0.00 H new ATOM 0 HB2 ALA A 25 2.680 2.602 -0.002 1.00 0.00 H new ATOM 0 HB3 ALA A 25 1.292 2.150 -1.019 1.00 0.00 H new ATOM 230 N ILE A 26 -0.390 4.111 -2.279 1.00 0.00 N ATOM 231 CA ILE A 26 -1.167 4.487 -3.498 1.00 0.00 C ATOM 232 C ILE A 26 -0.220 4.628 -4.692 1.00 0.00 C ATOM 233 O ILE A 26 0.833 4.014 -4.662 1.00 0.00 O ATOM 234 CB ILE A 26 -1.891 5.815 -3.257 1.00 0.00 C ATOM 235 CG1 ILE A 26 -2.885 6.065 -4.392 1.00 0.00 C ATOM 236 CG2 ILE A 26 -0.874 6.957 -3.212 1.00 0.00 C ATOM 237 CD1 ILE A 26 -4.152 6.712 -3.830 1.00 0.00 C ATOM 0 H ILE A 26 -0.824 3.400 -1.690 1.00 0.00 H new ATOM 0 HA ILE A 26 -1.900 3.709 -3.711 1.00 0.00 H new ATOM 0 HB ILE A 26 -2.423 5.768 -2.307 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -2.437 6.713 -5.145 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -3.133 5.125 -4.886 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -1.393 7.900 -3.040 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -0.165 6.781 -2.403 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -0.339 7.005 -4.160 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -4.860 6.890 -4.640 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -4.603 6.048 -3.093 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -3.897 7.660 -3.356 1.00 0.00 H new ATOM 249 N GLN A 52 -3.112 14.260 0.592 1.00 0.00 N ATOM 250 CA GLN A 52 -3.685 13.957 -0.751 1.00 0.00 C ATOM 251 C GLN A 52 -2.630 14.230 -1.829 1.00 0.00 C ATOM 252 O GLN A 52 -1.444 14.180 -1.566 1.00 0.00 O ATOM 253 CB GLN A 52 -4.905 14.852 -0.986 1.00 0.00 C ATOM 254 CG GLN A 52 -6.100 13.992 -1.412 1.00 0.00 C ATOM 255 CD GLN A 52 -5.668 13.023 -2.515 1.00 0.00 C ATOM 256 OE1 GLN A 52 -5.692 13.364 -3.682 1.00 0.00 O ATOM 257 NE2 GLN A 52 -5.273 11.823 -2.195 1.00 0.00 N ATOM 0 HA GLN A 52 -3.984 12.910 -0.799 1.00 0.00 H new ATOM 0 HB2 GLN A 52 -5.146 15.402 -0.076 1.00 0.00 H new ATOM 0 HB3 GLN A 52 -4.683 15.591 -1.756 1.00 0.00 H new ATOM 0 HG2 GLN A 52 -6.485 13.437 -0.556 1.00 0.00 H new ATOM 0 HG3 GLN A 52 -6.910 14.628 -1.769 1.00 0.00 H new ATOM 0 HE21 GLN A 52 -5.253 11.537 -1.216 1.00 0.00 H new ATOM 0 HE22 GLN A 52 -4.984 11.170 -2.923 1.00 0.00 H new ATOM 265 N PHE A 53 -3.076 14.532 -3.029 1.00 0.00 N ATOM 266 CA PHE A 53 -2.152 14.840 -4.174 1.00 0.00 C ATOM 267 C PHE A 53 -0.796 14.143 -4.023 1.00 0.00 C ATOM 268 O PHE A 53 0.234 14.783 -4.060 1.00 0.00 O ATOM 269 CB PHE A 53 -1.932 16.357 -4.244 1.00 0.00 C ATOM 270 CG PHE A 53 -1.114 16.815 -3.057 1.00 0.00 C ATOM 271 CD1 PHE A 53 -1.693 16.859 -1.783 1.00 0.00 C ATOM 272 CD2 PHE A 53 0.225 17.189 -3.229 1.00 0.00 C ATOM 273 CE1 PHE A 53 -0.934 17.280 -0.683 1.00 0.00 C ATOM 274 CE2 PHE A 53 0.983 17.610 -2.132 1.00 0.00 C ATOM 275 CZ PHE A 53 0.404 17.654 -0.858 1.00 0.00 C ATOM 0 H PHE A 53 -4.066 14.579 -3.268 1.00 0.00 H new ATOM 0 HA PHE A 53 -2.616 14.471 -5.088 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -1.420 16.616 -5.171 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -2.892 16.872 -4.255 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -2.724 16.569 -1.648 1.00 0.00 H new ATOM 0 HD2 PHE A 53 0.673 17.152 -4.211 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -1.381 17.316 0.300 1.00 0.00 H new ATOM 0 HE2 PHE A 53 2.014 17.901 -2.267 1.00 0.00 H new ATOM 0 HZ PHE A 53 0.990 17.977 -0.010 1.00 0.00 H new ATOM 285 N PHE A 54 -0.784 12.843 -3.859 1.00 0.00 N ATOM 286 CA PHE A 54 0.510 12.110 -3.707 1.00 0.00 C ATOM 287 C PHE A 54 0.935 12.179 -2.243 1.00 0.00 C ATOM 288 O PHE A 54 1.291 11.186 -1.641 1.00 0.00 O ATOM 289 CB PHE A 54 1.591 12.739 -4.593 1.00 0.00 C ATOM 290 CG PHE A 54 2.704 11.742 -4.814 1.00 0.00 C ATOM 291 CD1 PHE A 54 3.512 11.345 -3.741 1.00 0.00 C ATOM 292 CD2 PHE A 54 2.927 11.215 -6.092 1.00 0.00 C ATOM 293 CE1 PHE A 54 4.543 10.422 -3.947 1.00 0.00 C ATOM 294 CE2 PHE A 54 3.959 10.292 -6.297 1.00 0.00 C ATOM 295 CZ PHE A 54 4.767 9.895 -5.224 1.00 0.00 C ATOM 0 H PHE A 54 -1.618 12.257 -3.824 1.00 0.00 H new ATOM 0 HA PHE A 54 0.380 11.072 -4.014 1.00 0.00 H new ATOM 0 HB2 PHE A 54 1.163 13.040 -5.549 1.00 0.00 H new ATOM 0 HB3 PHE A 54 1.984 13.640 -4.122 1.00 0.00 H new ATOM 0 HD1 PHE A 54 3.339 11.751 -2.755 1.00 0.00 H new ATOM 0 HD2 PHE A 54 2.303 11.521 -6.919 1.00 0.00 H new ATOM 0 HE1 PHE A 54 5.166 10.116 -3.120 1.00 0.00 H new ATOM 0 HE2 PHE A 54 4.132 9.886 -7.283 1.00 0.00 H new ATOM 0 HZ PHE A 54 5.563 9.182 -5.382 1.00 0.00 H new ATOM 305 N ILE A 55 0.865 13.344 -1.655 1.00 0.00 N ATOM 306 CA ILE A 55 1.225 13.471 -0.224 1.00 0.00 C ATOM 307 C ILE A 55 0.154 12.764 0.608 1.00 0.00 C ATOM 308 O ILE A 55 0.270 12.646 1.811 1.00 0.00 O ATOM 309 CB ILE A 55 1.277 14.952 0.161 1.00 0.00 C ATOM 310 CG1 ILE A 55 2.379 15.648 -0.642 1.00 0.00 C ATOM 311 CG2 ILE A 55 1.580 15.081 1.654 1.00 0.00 C ATOM 312 CD1 ILE A 55 3.712 14.933 -0.409 1.00 0.00 C ATOM 0 H ILE A 55 0.573 14.210 -2.109 1.00 0.00 H new ATOM 0 HA ILE A 55 2.201 13.021 -0.041 1.00 0.00 H new ATOM 0 HB ILE A 55 0.316 15.418 -0.057 1.00 0.00 H new ATOM 0 HG12 ILE A 55 2.131 15.639 -1.703 1.00 0.00 H new ATOM 0 HG13 ILE A 55 2.458 16.693 -0.342 1.00 0.00 H new ATOM 0 HG21 ILE A 55 1.617 16.135 1.928 1.00 0.00 H new ATOM 0 HG22 ILE A 55 0.798 14.584 2.228 1.00 0.00 H new ATOM 0 HG23 ILE A 55 2.541 14.616 1.872 1.00 0.00 H new ATOM 0 HD11 ILE A 55 4.496 15.429 -0.981 1.00 0.00 H new ATOM 0 HD12 ILE A 55 3.961 14.965 0.652 1.00 0.00 H new ATOM 0 HD13 ILE A 55 3.629 13.895 -0.731 1.00 0.00 H new ATOM 324 N VAL A 56 -0.883 12.270 -0.027 1.00 0.00 N ATOM 325 CA VAL A 56 -1.941 11.551 0.733 1.00 0.00 C ATOM 326 C VAL A 56 -1.278 10.580 1.704 1.00 0.00 C ATOM 327 O VAL A 56 -1.770 10.315 2.791 1.00 0.00 O ATOM 328 CB VAL A 56 -2.838 10.776 -0.243 1.00 0.00 C ATOM 329 CG1 VAL A 56 -2.126 9.504 -0.711 1.00 0.00 C ATOM 330 CG2 VAL A 56 -4.144 10.398 0.459 1.00 0.00 C ATOM 0 H VAL A 56 -1.037 12.336 -1.033 1.00 0.00 H new ATOM 0 HA VAL A 56 -2.551 12.265 1.286 1.00 0.00 H new ATOM 0 HB VAL A 56 -3.053 11.404 -1.108 1.00 0.00 H new ATOM 0 HG11 VAL A 56 -2.769 8.960 -1.403 1.00 0.00 H new ATOM 0 HG12 VAL A 56 -1.197 9.771 -1.214 1.00 0.00 H new ATOM 0 HG13 VAL A 56 -1.904 8.873 0.150 1.00 0.00 H new ATOM 0 HG21 VAL A 56 -4.782 9.848 -0.232 1.00 0.00 H new ATOM 0 HG22 VAL A 56 -3.924 9.774 1.325 1.00 0.00 H new ATOM 0 HG23 VAL A 56 -4.657 11.303 0.785 1.00 0.00 H new ATOM 340 N MET A 57 -0.158 10.051 1.311 1.00 0.00 N ATOM 341 CA MET A 57 0.556 9.092 2.200 1.00 0.00 C ATOM 342 C MET A 57 1.391 9.869 3.204 1.00 0.00 C ATOM 343 O MET A 57 1.442 9.528 4.368 1.00 0.00 O ATOM 344 CB MET A 57 1.443 8.135 1.401 1.00 0.00 C ATOM 345 CG MET A 57 1.469 8.535 -0.077 1.00 0.00 C ATOM 346 SD MET A 57 2.586 7.438 -0.987 1.00 0.00 S ATOM 347 CE MET A 57 3.913 8.637 -1.253 1.00 0.00 C ATOM 0 H MET A 57 0.295 10.238 0.417 1.00 0.00 H new ATOM 0 HA MET A 57 -0.186 8.488 2.723 1.00 0.00 H new ATOM 0 HB2 MET A 57 2.455 8.146 1.805 1.00 0.00 H new ATOM 0 HB3 MET A 57 1.071 7.115 1.501 1.00 0.00 H new ATOM 0 HG2 MET A 57 0.465 8.477 -0.497 1.00 0.00 H new ATOM 0 HG3 MET A 57 1.798 9.569 -0.178 1.00 0.00 H new ATOM 0 HE1 MET A 57 4.520 8.325 -2.103 1.00 0.00 H new ATOM 0 HE2 MET A 57 3.482 9.618 -1.456 1.00 0.00 H new ATOM 0 HE3 MET A 57 4.538 8.692 -0.361 1.00 0.00 H new ATOM 357 N GLY A 58 2.005 10.943 2.796 1.00 0.00 N ATOM 358 CA GLY A 58 2.766 11.741 3.789 1.00 0.00 C ATOM 359 C GLY A 58 1.806 12.009 4.949 1.00 0.00 C ATOM 360 O GLY A 58 2.201 12.215 6.079 1.00 0.00 O ATOM 0 H GLY A 58 2.013 11.296 1.839 1.00 0.00 H new ATOM 0 HA2 GLY A 58 3.647 11.198 4.131 1.00 0.00 H new ATOM 0 HA3 GLY A 58 3.117 12.675 3.351 1.00 0.00 H new ATOM 364 N LEU A 59 0.530 11.976 4.651 1.00 0.00 N ATOM 365 CA LEU A 59 -0.512 12.194 5.687 1.00 0.00 C ATOM 366 C LEU A 59 -1.128 10.840 6.052 1.00 0.00 C ATOM 367 O LEU A 59 -1.665 10.660 7.127 1.00 0.00 O ATOM 368 CB LEU A 59 -1.599 13.095 5.111 1.00 0.00 C ATOM 369 CG LEU A 59 -1.781 14.320 6.006 1.00 0.00 C ATOM 370 CD1 LEU A 59 -2.555 15.397 5.246 1.00 0.00 C ATOM 371 CD2 LEU A 59 -2.562 13.923 7.262 1.00 0.00 C ATOM 0 H LEU A 59 0.166 11.803 3.714 1.00 0.00 H new ATOM 0 HA LEU A 59 -0.075 12.659 6.571 1.00 0.00 H new ATOM 0 HB2 LEU A 59 -1.329 13.407 4.102 1.00 0.00 H new ATOM 0 HB3 LEU A 59 -2.537 12.546 5.035 1.00 0.00 H new ATOM 0 HG LEU A 59 -0.804 14.708 6.292 1.00 0.00 H new ATOM 0 HD11 LEU A 59 -2.685 16.271 5.885 1.00 0.00 H new ATOM 0 HD12 LEU A 59 -2.001 15.680 4.351 1.00 0.00 H new ATOM 0 HD13 LEU A 59 -3.532 15.009 4.959 1.00 0.00 H new ATOM 0 HD21 LEU A 59 -2.692 14.797 7.901 1.00 0.00 H new ATOM 0 HD22 LEU A 59 -3.539 13.534 6.975 1.00 0.00 H new ATOM 0 HD23 LEU A 59 -2.011 13.155 7.805 1.00 0.00 H new ATOM 383 N VAL A 60 -1.044 9.880 5.166 1.00 0.00 N ATOM 384 CA VAL A 60 -1.614 8.534 5.465 1.00 0.00 C ATOM 385 C VAL A 60 -0.477 7.597 5.912 1.00 0.00 C ATOM 386 O VAL A 60 -0.317 7.339 7.088 1.00 0.00 O ATOM 387 CB VAL A 60 -2.332 7.988 4.220 1.00 0.00 C ATOM 388 CG1 VAL A 60 -2.407 6.462 4.266 1.00 0.00 C ATOM 389 CG2 VAL A 60 -3.751 8.556 4.174 1.00 0.00 C ATOM 0 H VAL A 60 -0.605 9.971 4.250 1.00 0.00 H new ATOM 0 HA VAL A 60 -2.345 8.603 6.270 1.00 0.00 H new ATOM 0 HB VAL A 60 -1.773 8.286 3.333 1.00 0.00 H new ATOM 0 HG11 VAL A 60 -2.919 6.096 3.376 1.00 0.00 H new ATOM 0 HG12 VAL A 60 -1.399 6.049 4.301 1.00 0.00 H new ATOM 0 HG13 VAL A 60 -2.957 6.151 5.154 1.00 0.00 H new ATOM 0 HG21 VAL A 60 -4.268 8.174 3.294 1.00 0.00 H new ATOM 0 HG22 VAL A 60 -4.292 8.256 5.071 1.00 0.00 H new ATOM 0 HG23 VAL A 60 -3.706 9.644 4.124 1.00 0.00 H new ATOM 399 N ASP A 61 0.322 7.093 5.004 1.00 0.00 N ATOM 400 CA ASP A 61 1.435 6.195 5.426 1.00 0.00 C ATOM 401 C ASP A 61 2.425 6.004 4.283 1.00 0.00 C ATOM 402 O ASP A 61 3.248 6.853 4.012 1.00 0.00 O ATOM 403 CB ASP A 61 0.885 4.824 5.861 1.00 0.00 C ATOM 404 CG ASP A 61 0.562 4.850 7.357 1.00 0.00 C ATOM 405 OD1 ASP A 61 1.423 5.252 8.120 1.00 0.00 O ATOM 406 OD2 ASP A 61 -0.541 4.468 7.710 1.00 0.00 O ATOM 0 H ASP A 61 0.252 7.263 4.001 1.00 0.00 H new ATOM 0 HA ASP A 61 1.945 6.660 6.270 1.00 0.00 H new ATOM 0 HB2 ASP A 61 -0.011 4.583 5.290 1.00 0.00 H new ATOM 0 HB3 ASP A 61 1.617 4.044 5.650 1.00 0.00 H new ATOM 411 N ALA A 62 2.388 4.868 3.652 1.00 0.00 N ATOM 412 CA ALA A 62 3.361 4.593 2.586 1.00 0.00 C ATOM 413 C ALA A 62 4.707 4.735 3.245 1.00 0.00 C ATOM 414 O ALA A 62 5.661 5.301 2.748 1.00 0.00 O ATOM 415 CB ALA A 62 3.169 5.552 1.476 1.00 0.00 C ATOM 0 H ALA A 62 1.719 4.120 3.836 1.00 0.00 H new ATOM 0 HA ALA A 62 3.252 3.602 2.146 1.00 0.00 H new ATOM 0 HB1 ALA A 62 3.892 5.345 0.687 1.00 0.00 H new ATOM 0 HB2 ALA A 62 2.159 5.451 1.078 1.00 0.00 H new ATOM 0 HB3 ALA A 62 3.314 6.568 1.844 1.00 0.00 H new ATOM 421 N ILE A 63 4.702 4.216 4.415 1.00 0.00 N ATOM 422 CA ILE A 63 5.835 4.218 5.333 1.00 0.00 C ATOM 423 C ILE A 63 5.935 2.763 5.814 1.00 0.00 C ATOM 424 O ILE A 63 6.862 2.047 5.436 1.00 0.00 O ATOM 425 CB ILE A 63 5.443 5.214 6.429 1.00 0.00 C ATOM 426 CG1 ILE A 63 6.091 6.565 6.129 1.00 0.00 C ATOM 427 CG2 ILE A 63 5.908 4.734 7.813 1.00 0.00 C ATOM 428 CD1 ILE A 63 5.008 7.576 5.748 1.00 0.00 C ATOM 0 H ILE A 63 3.881 3.750 4.800 1.00 0.00 H new ATOM 0 HA ILE A 63 6.804 4.517 4.933 1.00 0.00 H new ATOM 0 HB ILE A 63 4.357 5.301 6.441 1.00 0.00 H new ATOM 0 HG12 ILE A 63 6.642 6.918 7.001 1.00 0.00 H new ATOM 0 HG13 ILE A 63 6.810 6.463 5.317 1.00 0.00 H new ATOM 0 HG21 ILE A 63 5.614 5.463 8.568 1.00 0.00 H new ATOM 0 HG22 ILE A 63 5.447 3.772 8.038 1.00 0.00 H new ATOM 0 HG23 ILE A 63 6.993 4.626 7.815 1.00 0.00 H new ATOM 0 HD11 ILE A 63 5.469 8.540 5.534 1.00 0.00 H new ATOM 0 HD12 ILE A 63 4.476 7.224 4.864 1.00 0.00 H new ATOM 0 HD13 ILE A 63 4.306 7.685 6.574 1.00 0.00 H new ATOM 440 N PRO A 64 4.892 2.309 6.500 1.00 0.00 N ATOM 441 CA PRO A 64 4.768 0.891 6.910 1.00 0.00 C ATOM 442 C PRO A 64 4.305 0.213 5.645 1.00 0.00 C ATOM 443 O PRO A 64 4.334 -0.976 5.471 1.00 0.00 O ATOM 444 CB PRO A 64 3.491 0.851 7.744 1.00 0.00 C ATOM 445 CG PRO A 64 2.675 1.989 7.097 1.00 0.00 C ATOM 446 CD PRO A 64 3.696 3.112 6.908 1.00 0.00 C ATOM 0 HA PRO A 64 5.660 0.486 7.389 1.00 0.00 H new ATOM 0 HB2 PRO A 64 2.983 -0.111 7.673 1.00 0.00 H new ATOM 0 HB3 PRO A 64 3.684 1.033 8.801 1.00 0.00 H new ATOM 0 HG2 PRO A 64 2.241 1.679 6.146 1.00 0.00 H new ATOM 0 HG3 PRO A 64 1.850 2.303 7.737 1.00 0.00 H new ATOM 0 HD2 PRO A 64 3.393 3.827 6.143 1.00 0.00 H new ATOM 0 HD3 PRO A 64 3.867 3.679 7.823 1.00 0.00 H new ATOM 454 N MET A 65 3.749 1.067 4.831 1.00 0.00 N ATOM 455 CA MET A 65 3.087 0.761 3.602 1.00 0.00 C ATOM 456 C MET A 65 4.122 0.578 2.523 1.00 0.00 C ATOM 457 O MET A 65 4.211 -0.451 1.912 1.00 0.00 O ATOM 458 CB MET A 65 2.216 2.010 3.434 1.00 0.00 C ATOM 459 CG MET A 65 0.927 1.976 4.310 1.00 0.00 C ATOM 460 SD MET A 65 0.396 0.297 4.746 1.00 0.00 S ATOM 461 CE MET A 65 0.351 0.512 6.542 1.00 0.00 C ATOM 0 H MET A 65 3.749 2.068 5.028 1.00 0.00 H new ATOM 0 HA MET A 65 2.499 -0.156 3.568 1.00 0.00 H new ATOM 0 HB2 MET A 65 2.802 2.892 3.693 1.00 0.00 H new ATOM 0 HB3 MET A 65 1.934 2.111 2.386 1.00 0.00 H new ATOM 0 HG2 MET A 65 1.103 2.542 5.225 1.00 0.00 H new ATOM 0 HG3 MET A 65 0.120 2.477 3.775 1.00 0.00 H new ATOM 0 HE1 MET A 65 -0.397 -0.156 6.970 1.00 0.00 H new ATOM 0 HE2 MET A 65 1.329 0.277 6.961 1.00 0.00 H new ATOM 0 HE3 MET A 65 0.093 1.544 6.779 1.00 0.00 H new ATOM 471 N ILE A 66 4.947 1.517 2.297 1.00 0.00 N ATOM 472 CA ILE A 66 5.964 1.271 1.272 1.00 0.00 C ATOM 473 C ILE A 66 7.030 0.345 1.867 1.00 0.00 C ATOM 474 O ILE A 66 7.509 -0.534 1.191 1.00 0.00 O ATOM 475 CB ILE A 66 6.545 2.594 0.808 1.00 0.00 C ATOM 476 CG1 ILE A 66 5.386 3.440 0.264 1.00 0.00 C ATOM 477 CG2 ILE A 66 7.577 2.344 -0.296 1.00 0.00 C ATOM 478 CD1 ILE A 66 5.929 4.585 -0.594 1.00 0.00 C ATOM 0 H ILE A 66 4.972 2.426 2.759 1.00 0.00 H new ATOM 0 HA ILE A 66 5.534 0.784 0.397 1.00 0.00 H new ATOM 0 HB ILE A 66 7.041 3.111 1.630 1.00 0.00 H new ATOM 0 HG12 ILE A 66 4.717 2.816 -0.329 1.00 0.00 H new ATOM 0 HG13 ILE A 66 4.799 3.841 1.090 1.00 0.00 H new ATOM 0 HG21 ILE A 66 7.993 3.295 -0.628 1.00 0.00 H new ATOM 0 HG22 ILE A 66 8.378 1.713 0.090 1.00 0.00 H new ATOM 0 HG23 ILE A 66 7.096 1.845 -1.137 1.00 0.00 H new ATOM 0 HD11 ILE A 66 5.099 5.179 -0.975 1.00 0.00 H new ATOM 0 HD12 ILE A 66 6.579 5.216 0.011 1.00 0.00 H new ATOM 0 HD13 ILE A 66 6.496 4.176 -1.430 1.00 0.00 H new ATOM 490 N CYS A 67 7.354 0.499 3.140 1.00 0.00 N ATOM 491 CA CYS A 67 8.376 -0.395 3.772 1.00 0.00 C ATOM 492 C CYS A 67 7.710 -1.688 4.229 1.00 0.00 C ATOM 493 O CYS A 67 8.100 -2.798 3.876 1.00 0.00 O ATOM 494 CB CYS A 67 8.986 0.314 4.982 1.00 0.00 C ATOM 495 SG CYS A 67 10.648 -0.336 5.287 1.00 0.00 S ATOM 0 H CYS A 67 6.953 1.203 3.760 1.00 0.00 H new ATOM 0 HA CYS A 67 9.157 -0.625 3.047 1.00 0.00 H new ATOM 0 HB2 CYS A 67 9.031 1.388 4.803 1.00 0.00 H new ATOM 0 HB3 CYS A 67 8.358 0.163 5.860 1.00 0.00 H new ATOM 0 HG CYS A 67 11.168 0.268 6.314 1.00 0.00 H new ATOM 501 N VAL A 68 6.703 -1.595 5.013 1.00 0.00 N ATOM 502 CA VAL A 68 6.086 -2.847 5.428 1.00 0.00 C ATOM 503 C VAL A 68 5.074 -3.224 4.380 1.00 0.00 C ATOM 504 O VAL A 68 4.859 -4.380 4.142 1.00 0.00 O ATOM 505 CB VAL A 68 5.606 -2.728 6.852 1.00 0.00 C ATOM 506 CG1 VAL A 68 5.276 -4.112 7.416 1.00 0.00 C ATOM 507 CG2 VAL A 68 6.815 -2.143 7.564 1.00 0.00 C ATOM 0 H VAL A 68 6.291 -0.735 5.375 1.00 0.00 H new ATOM 0 HA VAL A 68 6.779 -3.687 5.473 1.00 0.00 H new ATOM 0 HB VAL A 68 4.703 -2.127 6.960 1.00 0.00 H new ATOM 0 HG11 VAL A 68 4.930 -4.013 8.445 1.00 0.00 H new ATOM 0 HG12 VAL A 68 4.494 -4.573 6.813 1.00 0.00 H new ATOM 0 HG13 VAL A 68 6.169 -4.737 7.392 1.00 0.00 H new ATOM 0 HG21 VAL A 68 6.585 -2.009 8.621 1.00 0.00 H new ATOM 0 HG22 VAL A 68 7.662 -2.821 7.460 1.00 0.00 H new ATOM 0 HG23 VAL A 68 7.066 -1.179 7.122 1.00 0.00 H new ATOM 517 N GLY A 69 4.585 -2.290 3.597 1.00 0.00 N ATOM 518 CA GLY A 69 3.791 -2.750 2.446 1.00 0.00 C ATOM 519 C GLY A 69 4.892 -3.276 1.593 1.00 0.00 C ATOM 520 O GLY A 69 4.750 -4.197 0.851 1.00 0.00 O ATOM 0 H GLY A 69 4.700 -1.282 3.706 1.00 0.00 H new ATOM 0 HA2 GLY A 69 3.065 -3.517 2.716 1.00 0.00 H new ATOM 0 HA3 GLY A 69 3.238 -1.942 1.967 1.00 0.00 H new ATOM 524 N LEU A 70 6.083 -2.776 1.792 1.00 0.00 N ATOM 525 CA LEU A 70 7.149 -3.399 1.074 1.00 0.00 C ATOM 526 C LEU A 70 7.092 -4.865 1.475 1.00 0.00 C ATOM 527 O LEU A 70 7.164 -5.783 0.661 1.00 0.00 O ATOM 528 CB LEU A 70 8.508 -2.840 1.510 1.00 0.00 C ATOM 529 CG LEU A 70 9.419 -2.632 0.294 1.00 0.00 C ATOM 530 CD1 LEU A 70 8.744 -1.701 -0.717 1.00 0.00 C ATOM 531 CD2 LEU A 70 10.739 -2.012 0.754 1.00 0.00 C ATOM 0 H LEU A 70 6.326 -1.995 2.401 1.00 0.00 H new ATOM 0 HA LEU A 70 7.044 -3.233 0.002 1.00 0.00 H new ATOM 0 HB2 LEU A 70 8.368 -1.894 2.033 1.00 0.00 H new ATOM 0 HB3 LEU A 70 8.981 -3.526 2.213 1.00 0.00 H new ATOM 0 HG LEU A 70 9.607 -3.595 -0.181 1.00 0.00 H new ATOM 0 HD11 LEU A 70 9.400 -1.560 -1.576 1.00 0.00 H new ATOM 0 HD12 LEU A 70 7.803 -2.142 -1.047 1.00 0.00 H new ATOM 0 HD13 LEU A 70 8.548 -0.736 -0.249 1.00 0.00 H new ATOM 0 HD21 LEU A 70 11.390 -1.862 -0.107 1.00 0.00 H new ATOM 0 HD22 LEU A 70 10.543 -1.052 1.232 1.00 0.00 H new ATOM 0 HD23 LEU A 70 11.226 -2.679 1.465 1.00 0.00 H new ATOM 543 N GLY A 71 6.942 -5.092 2.750 1.00 0.00 N ATOM 544 CA GLY A 71 6.899 -6.514 3.201 1.00 0.00 C ATOM 545 C GLY A 71 5.569 -7.129 3.241 1.00 0.00 C ATOM 546 O GLY A 71 5.465 -8.321 3.458 1.00 0.00 O ATOM 0 H GLY A 71 6.850 -4.384 3.478 1.00 0.00 H new ATOM 0 HA2 GLY A 71 7.532 -7.105 2.539 1.00 0.00 H new ATOM 0 HA3 GLY A 71 7.336 -6.573 4.198 1.00 0.00 H new ATOM 550 N LEU A 72 4.576 -6.426 2.953 1.00 0.00 N ATOM 551 CA LEU A 72 3.320 -7.109 2.875 1.00 0.00 C ATOM 552 C LEU A 72 3.246 -7.286 1.352 1.00 0.00 C ATOM 553 O LEU A 72 3.078 -8.389 0.827 1.00 0.00 O ATOM 554 CB LEU A 72 2.238 -6.316 3.576 1.00 0.00 C ATOM 555 CG LEU A 72 2.525 -6.252 5.112 1.00 0.00 C ATOM 556 CD1 LEU A 72 1.570 -7.189 5.838 1.00 0.00 C ATOM 557 CD2 LEU A 72 3.946 -6.711 5.478 1.00 0.00 C ATOM 0 H LEU A 72 4.570 -5.423 2.769 1.00 0.00 H new ATOM 0 HA LEU A 72 3.197 -8.064 3.387 1.00 0.00 H new ATOM 0 HB2 LEU A 72 2.192 -5.308 3.165 1.00 0.00 H new ATOM 0 HB3 LEU A 72 1.266 -6.777 3.399 1.00 0.00 H new ATOM 0 HG LEU A 72 2.401 -5.209 5.404 1.00 0.00 H new ATOM 0 HD11 LEU A 72 1.765 -7.149 6.910 1.00 0.00 H new ATOM 0 HD12 LEU A 72 0.542 -6.882 5.645 1.00 0.00 H new ATOM 0 HD13 LEU A 72 1.718 -8.208 5.480 1.00 0.00 H new ATOM 0 HD21 LEU A 72 4.084 -6.644 6.557 1.00 0.00 H new ATOM 0 HD22 LEU A 72 4.089 -7.743 5.158 1.00 0.00 H new ATOM 0 HD23 LEU A 72 4.675 -6.072 4.979 1.00 0.00 H new ATOM 569 N TYR A 73 3.633 -6.265 0.635 1.00 0.00 N ATOM 570 CA TYR A 73 3.828 -6.456 -0.824 1.00 0.00 C ATOM 571 C TYR A 73 4.748 -7.711 -0.861 1.00 0.00 C ATOM 572 O TYR A 73 4.628 -8.591 -1.709 1.00 0.00 O ATOM 573 CB TYR A 73 4.499 -5.232 -1.481 1.00 0.00 C ATOM 574 CG TYR A 73 3.660 -3.926 -1.380 1.00 0.00 C ATOM 575 CD1 TYR A 73 2.740 -3.686 -0.328 1.00 0.00 C ATOM 576 CD2 TYR A 73 3.870 -2.905 -2.331 1.00 0.00 C ATOM 577 CE1 TYR A 73 2.066 -2.451 -0.245 1.00 0.00 C ATOM 578 CE2 TYR A 73 3.174 -1.685 -2.239 1.00 0.00 C ATOM 579 CZ TYR A 73 2.287 -1.464 -1.198 1.00 0.00 C ATOM 580 OH TYR A 73 1.630 -0.254 -1.108 1.00 0.00 O ATOM 0 H TYR A 73 3.818 -5.327 0.990 1.00 0.00 H new ATOM 0 HA TYR A 73 2.897 -6.576 -1.379 1.00 0.00 H new ATOM 0 HB2 TYR A 73 5.469 -5.066 -1.013 1.00 0.00 H new ATOM 0 HB3 TYR A 73 4.686 -5.452 -2.532 1.00 0.00 H new ATOM 0 HD1 TYR A 73 2.555 -4.451 0.411 1.00 0.00 H new ATOM 0 HD2 TYR A 73 4.571 -3.061 -3.137 1.00 0.00 H new ATOM 0 HE1 TYR A 73 1.374 -2.271 0.564 1.00 0.00 H new ATOM 0 HE2 TYR A 73 3.332 -0.918 -2.983 1.00 0.00 H new ATOM 0 HH TYR A 73 1.864 0.303 -1.879 1.00 0.00 H new ATOM 590 N VAL A 74 5.563 -7.870 0.191 1.00 0.00 N ATOM 591 CA VAL A 74 6.345 -9.141 0.326 1.00 0.00 C ATOM 592 C VAL A 74 5.384 -10.176 0.949 1.00 0.00 C ATOM 593 O VAL A 74 5.441 -11.336 0.610 1.00 0.00 O ATOM 594 CB VAL A 74 7.585 -8.998 1.205 1.00 0.00 C ATOM 595 CG1 VAL A 74 8.303 -10.346 1.257 1.00 0.00 C ATOM 596 CG2 VAL A 74 8.530 -7.956 0.596 1.00 0.00 C ATOM 0 H VAL A 74 5.706 -7.185 0.933 1.00 0.00 H new ATOM 0 HA VAL A 74 6.712 -9.441 -0.656 1.00 0.00 H new ATOM 0 HB VAL A 74 7.293 -8.682 2.206 1.00 0.00 H new ATOM 0 HG11 VAL A 74 9.192 -10.261 1.882 1.00 0.00 H new ATOM 0 HG12 VAL A 74 7.635 -11.098 1.677 1.00 0.00 H new ATOM 0 HG13 VAL A 74 8.595 -10.642 0.249 1.00 0.00 H new ATOM 0 HG21 VAL A 74 9.415 -7.855 1.225 1.00 0.00 H new ATOM 0 HG22 VAL A 74 8.829 -8.275 -0.402 1.00 0.00 H new ATOM 0 HG23 VAL A 74 8.019 -6.995 0.532 1.00 0.00 H new ATOM 606 N MET A 75 4.456 -9.729 1.814 1.00 0.00 N ATOM 607 CA MET A 75 3.391 -10.645 2.405 1.00 0.00 C ATOM 608 C MET A 75 3.114 -11.685 1.323 1.00 0.00 C ATOM 609 O MET A 75 2.954 -12.861 1.585 1.00 0.00 O ATOM 610 CB MET A 75 2.065 -9.928 2.734 1.00 0.00 C ATOM 611 CG MET A 75 1.719 -10.070 4.222 1.00 0.00 C ATOM 612 SD MET A 75 3.195 -9.924 5.272 1.00 0.00 S ATOM 613 CE MET A 75 2.657 -11.055 6.578 1.00 0.00 C ATOM 0 H MET A 75 4.398 -8.762 2.132 1.00 0.00 H new ATOM 0 HA MET A 75 3.756 -11.055 3.347 1.00 0.00 H new ATOM 0 HB2 MET A 75 2.144 -8.872 2.474 1.00 0.00 H new ATOM 0 HB3 MET A 75 1.261 -10.346 2.128 1.00 0.00 H new ATOM 0 HG2 MET A 75 0.996 -9.304 4.502 1.00 0.00 H new ATOM 0 HG3 MET A 75 1.244 -11.036 4.395 1.00 0.00 H new ATOM 0 HE1 MET A 75 3.429 -11.118 7.345 1.00 0.00 H new ATOM 0 HE2 MET A 75 1.733 -10.685 7.022 1.00 0.00 H new ATOM 0 HE3 MET A 75 2.485 -12.044 6.154 1.00 0.00 H new ATOM 623 N PHE A 76 3.144 -11.238 0.065 1.00 0.00 N ATOM 624 CA PHE A 76 2.977 -12.202 -1.071 1.00 0.00 C ATOM 625 C PHE A 76 4.319 -12.340 -1.744 1.00 0.00 C ATOM 626 O PHE A 76 4.663 -13.394 -2.244 1.00 0.00 O ATOM 627 CB PHE A 76 1.922 -11.777 -2.110 1.00 0.00 C ATOM 628 CG PHE A 76 2.442 -10.733 -3.110 1.00 0.00 C ATOM 629 CD1 PHE A 76 3.526 -11.017 -3.965 1.00 0.00 C ATOM 630 CD2 PHE A 76 1.821 -9.478 -3.195 1.00 0.00 C ATOM 631 CE1 PHE A 76 3.981 -10.050 -4.873 1.00 0.00 C ATOM 632 CE2 PHE A 76 2.277 -8.517 -4.104 1.00 0.00 C ATOM 633 CZ PHE A 76 3.359 -8.802 -4.940 1.00 0.00 C ATOM 0 H PHE A 76 3.275 -10.263 -0.206 1.00 0.00 H new ATOM 0 HA PHE A 76 2.616 -13.144 -0.658 1.00 0.00 H new ATOM 0 HB2 PHE A 76 1.585 -12.658 -2.657 1.00 0.00 H new ATOM 0 HB3 PHE A 76 1.053 -11.372 -1.591 1.00 0.00 H new ATOM 0 HD1 PHE A 76 4.008 -11.983 -3.921 1.00 0.00 H new ATOM 0 HD2 PHE A 76 0.983 -9.251 -2.553 1.00 0.00 H new ATOM 0 HE1 PHE A 76 4.815 -10.271 -5.522 1.00 0.00 H new ATOM 0 HE2 PHE A 76 1.792 -7.554 -4.159 1.00 0.00 H new ATOM 0 HZ PHE A 76 3.714 -8.058 -5.637 1.00 0.00 H new ATOM 643 N ALA A 77 5.111 -11.298 -1.738 1.00 0.00 N ATOM 644 CA ALA A 77 6.459 -11.431 -2.345 1.00 0.00 C ATOM 645 C ALA A 77 7.382 -11.965 -1.247 1.00 0.00 C ATOM 646 O ALA A 77 8.469 -11.473 -1.022 1.00 0.00 O ATOM 647 CB ALA A 77 6.959 -10.076 -2.855 1.00 0.00 C ATOM 0 H ALA A 77 4.886 -10.383 -1.348 1.00 0.00 H new ATOM 0 HA ALA A 77 6.436 -12.106 -3.201 1.00 0.00 H new ATOM 0 HB1 ALA A 77 7.949 -10.196 -3.296 1.00 0.00 H new ATOM 0 HB2 ALA A 77 6.270 -9.694 -3.608 1.00 0.00 H new ATOM 0 HB3 ALA A 77 7.015 -9.373 -2.024 1.00 0.00 H new ATOM 653 N VAL A 78 6.911 -12.969 -0.551 1.00 0.00 N ATOM 654 CA VAL A 78 7.672 -13.576 0.569 1.00 0.00 C ATOM 655 C VAL A 78 8.360 -14.856 0.088 1.00 0.00 C ATOM 656 O VAL A 78 7.910 -15.953 0.354 1.00 0.00 O ATOM 657 CB VAL A 78 6.689 -13.914 1.711 1.00 0.00 C ATOM 658 CG1 VAL A 78 6.619 -12.743 2.690 1.00 0.00 C ATOM 659 CG2 VAL A 78 5.278 -14.188 1.147 1.00 0.00 C ATOM 0 H VAL A 78 6.003 -13.401 -0.723 1.00 0.00 H new ATOM 0 HA VAL A 78 8.429 -12.877 0.925 1.00 0.00 H new ATOM 0 HB VAL A 78 7.046 -14.807 2.224 1.00 0.00 H new ATOM 0 HG11 VAL A 78 5.925 -12.983 3.495 1.00 0.00 H new ATOM 0 HG12 VAL A 78 7.609 -12.558 3.107 1.00 0.00 H new ATOM 0 HG13 VAL A 78 6.273 -11.851 2.167 1.00 0.00 H new ATOM 0 HG21 VAL A 78 4.598 -14.424 1.966 1.00 0.00 H new ATOM 0 HG22 VAL A 78 4.918 -13.304 0.621 1.00 0.00 H new ATOM 0 HG23 VAL A 78 5.320 -15.030 0.456 1.00 0.00 H new ATOM 669 N ALA A 79 9.448 -14.725 -0.621 1.00 0.00 N ATOM 670 CA ALA A 79 10.164 -15.932 -1.119 1.00 0.00 C ATOM 671 C ALA A 79 11.537 -15.525 -1.659 1.00 0.00 C ATOM 672 O ALA A 79 12.332 -16.410 -1.925 1.00 0.00 O ATOM 673 CB ALA A 79 9.349 -16.583 -2.238 1.00 0.00 C ATOM 674 OXT ALA A 79 11.769 -14.335 -1.796 1.00 0.00 O ATOM 0 H ALA A 79 9.872 -13.833 -0.877 1.00 0.00 H new ATOM 0 HA ALA A 79 10.291 -16.642 -0.301 1.00 0.00 H new ATOM 0 HB1 ALA A 79 9.873 -17.467 -2.603 1.00 0.00 H new ATOM 0 HB2 ALA A 79 8.371 -16.874 -1.854 1.00 0.00 H new ATOM 0 HB3 ALA A 79 9.222 -15.873 -3.055 1.00 0.00 H new TER 680 ALA A 79