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 100:sc= -2.63! 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 17 MET CE :methyl 153:sc= -12.5! (180deg=-14.8!) USER MOD Single : A 52 GLN : amide:sc=-0.00333 X(o=-0.0033,f=0) USER MOD Single : A 57 MET CE :methyl 152:sc= -1.66 (180deg=-2.89!) USER MOD Single : A 65 MET CE :methyl 140:sc= -2.71! (180deg=-4.89!) USER MOD Single : A 67 CYS SG : rot 180:sc= 0 USER MOD Single : A 73 TYR OH : rot -110:sc= -6.08! USER MOD Single : A 75 MET CE :methyl 153:sc= -0.445 (180deg=-1.34) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 9 -0.243 -14.075 3.068 1.00 0.00 N ATOM 2 CA LEU A 9 -0.430 -13.754 1.625 1.00 0.00 C ATOM 3 C LEU A 9 -0.693 -12.255 1.465 1.00 0.00 C ATOM 4 O LEU A 9 -1.573 -11.687 2.107 1.00 0.00 O ATOM 5 CB LEU A 9 -1.623 -14.543 1.078 1.00 0.00 C ATOM 6 CG LEU A 9 -1.261 -15.136 -0.284 1.00 0.00 C ATOM 7 CD1 LEU A 9 -0.995 -14.005 -1.280 1.00 0.00 C ATOM 8 CD2 LEU A 9 -0.004 -15.999 -0.145 1.00 0.00 C ATOM 0 HA LEU A 9 0.470 -14.025 1.073 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -1.896 -15.338 1.772 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -2.491 -13.891 0.983 1.00 0.00 H new ATOM 0 HG LEU A 9 -2.087 -15.750 -0.644 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -0.737 -14.428 -2.251 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -1.889 -13.389 -1.379 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -0.169 -13.391 -0.921 1.00 0.00 H new ATOM 0 HD21 LEU A 9 0.256 -16.423 -1.115 1.00 0.00 H new ATOM 0 HD22 LEU A 9 0.821 -15.385 0.215 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -0.193 -16.805 0.564 1.00 0.00 H new ATOM 20 N TYR A 10 0.046 -11.596 0.609 1.00 0.00 N ATOM 21 CA TYR A 10 -0.187 -10.141 0.434 1.00 0.00 C ATOM 22 C TYR A 10 -1.418 -9.878 -0.430 1.00 0.00 C ATOM 23 O TYR A 10 -1.549 -8.831 -1.015 1.00 0.00 O ATOM 24 CB TYR A 10 1.054 -9.438 -0.118 1.00 0.00 C ATOM 25 CG TYR A 10 0.825 -7.939 -0.206 1.00 0.00 C ATOM 26 CD1 TYR A 10 0.468 -7.128 0.903 1.00 0.00 C ATOM 27 CD2 TYR A 10 0.882 -7.391 -1.450 1.00 0.00 C ATOM 28 CE1 TYR A 10 0.183 -5.761 0.674 1.00 0.00 C ATOM 29 CE2 TYR A 10 0.565 -6.065 -1.681 1.00 0.00 C ATOM 30 CZ TYR A 10 0.209 -5.243 -0.626 1.00 0.00 C ATOM 31 OH TYR A 10 -0.112 -3.928 -0.865 1.00 0.00 O ATOM 0 H TYR A 10 0.787 -11.998 0.035 1.00 0.00 H new ATOM 0 HA TYR A 10 -0.384 -9.717 1.418 1.00 0.00 H new ATOM 0 HB2 TYR A 10 1.911 -9.643 0.524 1.00 0.00 H new ATOM 0 HB3 TYR A 10 1.294 -9.833 -1.105 1.00 0.00 H new ATOM 0 HD1 TYR A 10 0.415 -7.544 1.898 1.00 0.00 H new ATOM 0 HD2 TYR A 10 1.184 -8.010 -2.282 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -0.056 -5.115 1.506 1.00 0.00 H new ATOM 0 HE2 TYR A 10 0.595 -5.670 -2.686 1.00 0.00 H new ATOM 0 HH TYR A 10 0.710 -3.403 -0.963 1.00 0.00 H new ATOM 41 N MET A 11 -2.373 -10.780 -0.415 1.00 0.00 N ATOM 42 CA MET A 11 -3.660 -10.541 -1.112 1.00 0.00 C ATOM 43 C MET A 11 -4.512 -9.915 -0.006 1.00 0.00 C ATOM 44 O MET A 11 -4.820 -8.717 0.010 1.00 0.00 O ATOM 45 CB MET A 11 -4.276 -11.866 -1.568 1.00 0.00 C ATOM 46 CG MET A 11 -3.536 -12.374 -2.809 1.00 0.00 C ATOM 47 SD MET A 11 -4.167 -11.519 -4.275 1.00 0.00 S ATOM 48 CE MET A 11 -2.769 -11.883 -5.367 1.00 0.00 C ATOM 0 H MET A 11 -2.306 -11.680 0.059 1.00 0.00 H new ATOM 0 HA MET A 11 -3.569 -9.924 -2.006 1.00 0.00 H new ATOM 0 HB2 MET A 11 -4.213 -12.603 -0.767 1.00 0.00 H new ATOM 0 HB3 MET A 11 -5.334 -11.729 -1.793 1.00 0.00 H new ATOM 0 HG2 MET A 11 -2.465 -12.199 -2.705 1.00 0.00 H new ATOM 0 HG3 MET A 11 -3.674 -13.450 -2.914 1.00 0.00 H new ATOM 0 HE1 MET A 11 -2.948 -11.441 -6.347 1.00 0.00 H new ATOM 0 HE2 MET A 11 -1.857 -11.465 -4.942 1.00 0.00 H new ATOM 0 HE3 MET A 11 -2.659 -12.963 -5.470 1.00 0.00 H new ATOM 58 N ALA A 12 -4.752 -10.697 1.013 1.00 0.00 N ATOM 59 CA ALA A 12 -5.430 -10.152 2.201 1.00 0.00 C ATOM 60 C ALA A 12 -4.434 -9.146 2.771 1.00 0.00 C ATOM 61 O ALA A 12 -4.791 -8.078 3.237 1.00 0.00 O ATOM 62 CB ALA A 12 -5.700 -11.267 3.215 1.00 0.00 C ATOM 0 H ALA A 12 -4.505 -11.685 1.064 1.00 0.00 H new ATOM 0 HA ALA A 12 -6.394 -9.700 1.966 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -6.202 -10.851 4.089 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -6.335 -12.027 2.760 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -4.756 -11.718 3.520 1.00 0.00 H new ATOM 68 N ALA A 13 -3.158 -9.453 2.664 1.00 0.00 N ATOM 69 CA ALA A 13 -2.157 -8.464 3.131 1.00 0.00 C ATOM 70 C ALA A 13 -2.089 -7.378 2.037 1.00 0.00 C ATOM 71 O ALA A 13 -1.768 -6.204 2.296 1.00 0.00 O ATOM 72 CB ALA A 13 -0.800 -9.130 3.399 1.00 0.00 C ATOM 0 H ALA A 13 -2.785 -10.323 2.283 1.00 0.00 H new ATOM 0 HA ALA A 13 -2.441 -8.018 4.084 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -0.087 -8.379 3.740 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -0.916 -9.896 4.166 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -0.432 -9.589 2.481 1.00 0.00 H new ATOM 78 N ALA A 14 -2.527 -7.719 0.833 1.00 0.00 N ATOM 79 CA ALA A 14 -2.634 -6.675 -0.220 1.00 0.00 C ATOM 80 C ALA A 14 -3.442 -5.637 0.485 1.00 0.00 C ATOM 81 O ALA A 14 -3.106 -4.458 0.541 1.00 0.00 O ATOM 82 CB ALA A 14 -3.407 -7.163 -1.450 1.00 0.00 C ATOM 0 H ALA A 14 -2.806 -8.659 0.552 1.00 0.00 H new ATOM 0 HA ALA A 14 -1.664 -6.351 -0.597 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -3.457 -6.363 -2.189 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -2.898 -8.025 -1.881 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -4.417 -7.448 -1.155 1.00 0.00 H new ATOM 88 N VAL A 15 -4.446 -6.145 1.165 1.00 0.00 N ATOM 89 CA VAL A 15 -5.240 -5.266 2.022 1.00 0.00 C ATOM 90 C VAL A 15 -4.280 -4.804 3.118 1.00 0.00 C ATOM 91 O VAL A 15 -4.127 -3.624 3.314 1.00 0.00 O ATOM 92 CB VAL A 15 -6.436 -6.004 2.634 1.00 0.00 C ATOM 93 CG1 VAL A 15 -7.503 -4.987 3.036 1.00 0.00 C ATOM 94 CG2 VAL A 15 -7.027 -6.974 1.608 1.00 0.00 C ATOM 0 H VAL A 15 -4.732 -7.124 1.151 1.00 0.00 H new ATOM 0 HA VAL A 15 -5.657 -4.433 1.456 1.00 0.00 H new ATOM 0 HB VAL A 15 -6.105 -6.562 3.510 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -8.356 -5.507 3.472 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -7.088 -4.294 3.768 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -7.828 -4.433 2.155 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -7.877 -7.496 2.048 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -7.357 -6.418 0.730 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -6.268 -7.699 1.314 1.00 0.00 H new ATOM 104 N MET A 16 -3.571 -5.729 3.795 1.00 0.00 N ATOM 105 CA MET A 16 -2.564 -5.287 4.849 1.00 0.00 C ATOM 106 C MET A 16 -2.082 -3.878 4.448 1.00 0.00 C ATOM 107 O MET A 16 -2.633 -2.820 4.822 1.00 0.00 O ATOM 108 CB MET A 16 -1.260 -6.174 4.864 1.00 0.00 C ATOM 109 CG MET A 16 -1.218 -7.351 5.863 1.00 0.00 C ATOM 110 SD MET A 16 -2.080 -6.926 7.398 1.00 0.00 S ATOM 111 CE MET A 16 -3.037 -8.452 7.554 1.00 0.00 C ATOM 0 H MET A 16 -3.649 -6.737 3.662 1.00 0.00 H new ATOM 0 HA MET A 16 -3.056 -5.350 5.819 1.00 0.00 H new ATOM 0 HB2 MET A 16 -1.114 -6.576 3.862 1.00 0.00 H new ATOM 0 HB3 MET A 16 -0.411 -5.523 5.073 1.00 0.00 H new ATOM 0 HG2 MET A 16 -1.679 -8.231 5.414 1.00 0.00 H new ATOM 0 HG3 MET A 16 -0.182 -7.610 6.082 1.00 0.00 H new ATOM 0 HE1 MET A 16 -3.653 -8.405 8.452 1.00 0.00 H new ATOM 0 HE2 MET A 16 -3.678 -8.571 6.680 1.00 0.00 H new ATOM 0 HE3 MET A 16 -2.358 -9.302 7.624 1.00 0.00 H new ATOM 121 N MET A 17 -1.070 -3.853 3.637 1.00 0.00 N ATOM 122 CA MET A 17 -0.543 -2.552 3.191 1.00 0.00 C ATOM 123 C MET A 17 -1.418 -2.007 2.092 1.00 0.00 C ATOM 124 O MET A 17 -2.118 -1.048 2.267 1.00 0.00 O ATOM 125 CB MET A 17 0.881 -2.749 2.656 1.00 0.00 C ATOM 126 CG MET A 17 1.967 -2.061 3.534 1.00 0.00 C ATOM 127 SD MET A 17 1.246 -0.920 4.770 1.00 0.00 S ATOM 128 CE MET A 17 1.191 -2.032 6.192 1.00 0.00 C ATOM 0 H MET A 17 -0.590 -4.674 3.268 1.00 0.00 H new ATOM 0 HA MET A 17 -0.532 -1.852 4.026 1.00 0.00 H new ATOM 0 HB2 MET A 17 1.095 -3.816 2.595 1.00 0.00 H new ATOM 0 HB3 MET A 17 0.939 -2.354 1.642 1.00 0.00 H new ATOM 0 HG2 MET A 17 2.553 -2.824 4.046 1.00 0.00 H new ATOM 0 HG3 MET A 17 2.654 -1.510 2.892 1.00 0.00 H new ATOM 0 HE1 MET A 17 1.248 -1.450 7.112 1.00 0.00 H new ATOM 0 HE2 MET A 17 0.259 -2.596 6.177 1.00 0.00 H new ATOM 0 HE3 MET A 17 2.034 -2.722 6.147 1.00 0.00 H new ATOM 138 N GLY A 18 -1.344 -2.615 0.961 1.00 0.00 N ATOM 139 CA GLY A 18 -2.125 -2.178 -0.226 1.00 0.00 C ATOM 140 C GLY A 18 -3.348 -1.401 0.295 1.00 0.00 C ATOM 141 O GLY A 18 -3.585 -0.261 -0.059 1.00 0.00 O ATOM 0 H GLY A 18 -0.754 -3.430 0.795 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -1.517 -1.548 -0.876 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -2.439 -3.038 -0.818 1.00 0.00 H new ATOM 145 N LEU A 19 -4.040 -1.955 1.246 1.00 0.00 N ATOM 146 CA LEU A 19 -5.130 -1.170 1.858 1.00 0.00 C ATOM 147 C LEU A 19 -4.466 0.023 2.539 1.00 0.00 C ATOM 148 O LEU A 19 -4.549 1.150 2.061 1.00 0.00 O ATOM 149 CB LEU A 19 -5.838 -2.002 2.901 1.00 0.00 C ATOM 150 CG LEU A 19 -7.243 -1.451 3.152 1.00 0.00 C ATOM 151 CD1 LEU A 19 -7.910 -2.246 4.273 1.00 0.00 C ATOM 152 CD2 LEU A 19 -7.146 0.022 3.560 1.00 0.00 C ATOM 0 H LEU A 19 -3.900 -2.895 1.616 1.00 0.00 H new ATOM 0 HA LEU A 19 -5.860 -0.859 1.110 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -5.900 -3.038 2.569 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -5.267 -1.998 3.829 1.00 0.00 H new ATOM 0 HG LEU A 19 -7.836 -1.539 2.242 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -8.911 -1.853 4.452 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -7.978 -3.295 3.985 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -7.318 -2.158 5.184 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -8.146 0.417 3.739 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -6.553 0.109 4.470 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -6.670 0.590 2.761 1.00 0.00 H new ATOM 164 N ALA A 20 -3.763 -0.204 3.638 1.00 0.00 N ATOM 165 CA ALA A 20 -3.078 0.954 4.284 1.00 0.00 C ATOM 166 C ALA A 20 -2.076 1.557 3.286 1.00 0.00 C ATOM 167 O ALA A 20 -2.251 2.649 2.778 1.00 0.00 O ATOM 168 CB ALA A 20 -2.335 0.478 5.534 1.00 0.00 C ATOM 0 H ALA A 20 -3.642 -1.109 4.093 1.00 0.00 H new ATOM 0 HA ALA A 20 -3.813 1.706 4.571 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -1.835 1.325 6.005 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -3.046 0.040 6.235 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -1.594 -0.271 5.254 1.00 0.00 H new ATOM 174 N ALA A 21 -1.031 0.827 3.015 1.00 0.00 N ATOM 175 CA ALA A 21 0.042 1.265 2.062 1.00 0.00 C ATOM 176 C ALA A 21 -0.461 1.606 0.661 1.00 0.00 C ATOM 177 O ALA A 21 -0.064 2.608 0.128 1.00 0.00 O ATOM 178 CB ALA A 21 1.078 0.247 2.091 1.00 0.00 C ATOM 0 H ALA A 21 -0.866 -0.091 3.428 1.00 0.00 H new ATOM 0 HA ALA A 21 0.453 2.220 2.388 1.00 0.00 H new ATOM 0 HB1 ALA A 21 1.882 0.526 1.409 1.00 0.00 H new ATOM 0 HB2 ALA A 21 1.474 0.160 3.103 1.00 0.00 H new ATOM 0 HB3 ALA A 21 0.657 -0.710 1.783 1.00 0.00 H new ATOM 184 N ILE A 22 -1.356 0.894 0.038 1.00 0.00 N ATOM 185 CA ILE A 22 -1.790 1.453 -1.280 1.00 0.00 C ATOM 186 C ILE A 22 -2.679 2.638 -0.922 1.00 0.00 C ATOM 187 O ILE A 22 -2.663 3.661 -1.581 1.00 0.00 O ATOM 188 CB ILE A 22 -2.461 0.429 -2.224 1.00 0.00 C ATOM 189 CG1 ILE A 22 -1.457 0.104 -3.337 1.00 0.00 C ATOM 190 CG2 ILE A 22 -3.739 1.001 -2.845 1.00 0.00 C ATOM 191 CD1 ILE A 22 -0.069 -0.054 -2.708 1.00 0.00 C ATOM 0 H ILE A 22 -1.780 0.019 0.346 1.00 0.00 H new ATOM 0 HA ILE A 22 -0.931 1.758 -1.877 1.00 0.00 H new ATOM 0 HB ILE A 22 -2.736 -0.463 -1.661 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -1.746 -0.812 -3.852 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -1.447 0.899 -4.082 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -4.188 0.258 -3.504 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -4.444 1.258 -2.055 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -3.496 1.895 -3.419 1.00 0.00 H new ATOM 0 HD11 ILE A 22 0.659 -0.286 -3.486 1.00 0.00 H new ATOM 0 HD12 ILE A 22 0.213 0.874 -2.212 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -0.090 -0.863 -1.978 1.00 0.00 H new ATOM 203 N GLY A 23 -3.341 2.548 0.213 1.00 0.00 N ATOM 204 CA GLY A 23 -4.118 3.720 0.710 1.00 0.00 C ATOM 205 C GLY A 23 -3.097 4.783 1.112 1.00 0.00 C ATOM 206 O GLY A 23 -3.404 5.933 1.347 1.00 0.00 O ATOM 0 H GLY A 23 -3.373 1.719 0.807 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -4.786 4.098 -0.064 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -4.740 3.440 1.560 1.00 0.00 H new ATOM 210 N ALA A 24 -1.871 4.357 1.167 1.00 0.00 N ATOM 211 CA ALA A 24 -0.733 5.208 1.514 1.00 0.00 C ATOM 212 C ALA A 24 0.052 5.436 0.229 1.00 0.00 C ATOM 213 O ALA A 24 -0.260 6.329 -0.534 1.00 0.00 O ATOM 214 CB ALA A 24 0.056 4.446 2.545 1.00 0.00 C ATOM 0 H ALA A 24 -1.611 3.391 0.971 1.00 0.00 H new ATOM 0 HA ALA A 24 -1.004 6.181 1.925 1.00 0.00 H new ATOM 0 HB1 ALA A 24 0.924 5.033 2.846 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -0.572 4.254 3.415 1.00 0.00 H new ATOM 0 HB3 ALA A 24 0.388 3.498 2.122 1.00 0.00 H new ATOM 220 N ALA A 25 1.023 4.623 -0.044 1.00 0.00 N ATOM 221 CA ALA A 25 1.772 4.772 -1.312 1.00 0.00 C ATOM 222 C ALA A 25 0.789 5.074 -2.456 1.00 0.00 C ATOM 223 O ALA A 25 1.108 5.816 -3.364 1.00 0.00 O ATOM 224 CB ALA A 25 2.498 3.463 -1.615 1.00 0.00 C ATOM 0 H ALA A 25 1.332 3.859 0.558 1.00 0.00 H new ATOM 0 HA ALA A 25 2.489 5.588 -1.220 1.00 0.00 H new ATOM 0 HB1 ALA A 25 3.053 3.562 -2.548 1.00 0.00 H new ATOM 0 HB2 ALA A 25 3.189 3.234 -0.804 1.00 0.00 H new ATOM 0 HB3 ALA A 25 1.770 2.657 -1.710 1.00 0.00 H new ATOM 230 N ILE A 26 -0.401 4.501 -2.408 1.00 0.00 N ATOM 231 CA ILE A 26 -1.414 4.742 -3.490 1.00 0.00 C ATOM 232 C ILE A 26 -0.725 4.971 -4.837 1.00 0.00 C ATOM 233 O ILE A 26 -0.386 6.106 -5.127 1.00 0.00 O ATOM 234 CB ILE A 26 -2.285 5.956 -3.130 1.00 0.00 C ATOM 235 CG1 ILE A 26 -3.376 6.125 -4.192 1.00 0.00 C ATOM 236 CG2 ILE A 26 -1.436 7.229 -3.071 1.00 0.00 C ATOM 237 CD1 ILE A 26 -4.702 5.591 -3.651 1.00 0.00 C ATOM 0 H ILE A 26 -0.710 3.877 -1.663 1.00 0.00 H new ATOM 0 HA ILE A 26 -2.047 3.859 -3.574 1.00 0.00 H new ATOM 0 HB ILE A 26 -2.735 5.789 -2.151 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -3.478 7.177 -4.460 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -3.100 5.590 -5.101 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -2.070 8.078 -2.815 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -0.660 7.114 -2.314 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -0.973 7.403 -4.042 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -5.478 5.711 -4.407 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -4.596 4.534 -3.405 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -4.979 6.146 -2.755 1.00 0.00 H new ATOM 249 N GLN A 52 -4.641 11.281 10.795 1.00 0.00 N ATOM 250 CA GLN A 52 -3.693 12.215 10.122 1.00 0.00 C ATOM 251 C GLN A 52 -2.635 12.683 11.125 1.00 0.00 C ATOM 252 O GLN A 52 -1.562 12.114 11.208 1.00 0.00 O ATOM 253 CB GLN A 52 -4.457 13.431 9.582 1.00 0.00 C ATOM 254 CG GLN A 52 -5.723 13.664 10.411 1.00 0.00 C ATOM 255 CD GLN A 52 -6.143 15.129 10.300 1.00 0.00 C ATOM 256 OE1 GLN A 52 -6.435 15.767 11.293 1.00 0.00 O ATOM 257 NE2 GLN A 52 -6.188 15.697 9.124 1.00 0.00 N ATOM 0 HA GLN A 52 -3.208 11.697 9.295 1.00 0.00 H new ATOM 0 HB2 GLN A 52 -3.821 14.316 9.618 1.00 0.00 H new ATOM 0 HB3 GLN A 52 -4.721 13.270 8.537 1.00 0.00 H new ATOM 0 HG2 GLN A 52 -6.526 13.017 10.058 1.00 0.00 H new ATOM 0 HG3 GLN A 52 -5.540 13.405 11.454 1.00 0.00 H new ATOM 0 HE21 GLN A 52 -5.943 15.163 8.290 1.00 0.00 H new ATOM 0 HE22 GLN A 52 -6.468 16.674 9.040 1.00 0.00 H new ATOM 265 N PHE A 53 -2.951 13.709 11.883 1.00 0.00 N ATOM 266 CA PHE A 53 -2.010 14.262 12.915 1.00 0.00 C ATOM 267 C PHE A 53 -0.549 14.027 12.530 1.00 0.00 C ATOM 268 O PHE A 53 0.216 13.486 13.303 1.00 0.00 O ATOM 269 CB PHE A 53 -2.293 13.594 14.267 1.00 0.00 C ATOM 270 CG PHE A 53 -1.906 12.135 14.207 1.00 0.00 C ATOM 271 CD1 PHE A 53 -2.714 11.223 13.521 1.00 0.00 C ATOM 272 CD2 PHE A 53 -0.737 11.692 14.839 1.00 0.00 C ATOM 273 CE1 PHE A 53 -2.358 9.870 13.467 1.00 0.00 C ATOM 274 CE2 PHE A 53 -0.377 10.341 14.784 1.00 0.00 C ATOM 275 CZ PHE A 53 -1.188 9.431 14.100 1.00 0.00 C ATOM 0 H PHE A 53 -3.844 14.198 11.828 1.00 0.00 H new ATOM 0 HA PHE A 53 -2.173 15.338 12.980 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -1.733 14.096 15.056 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -3.350 13.690 14.516 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -3.615 11.563 13.032 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -0.112 12.395 15.370 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -2.984 9.166 12.938 1.00 0.00 H new ATOM 0 HE2 PHE A 53 0.526 10.002 15.269 1.00 0.00 H new ATOM 0 HZ PHE A 53 -0.912 8.388 14.059 1.00 0.00 H new ATOM 285 N PHE A 54 -0.151 14.431 11.351 1.00 0.00 N ATOM 286 CA PHE A 54 1.266 14.231 10.916 1.00 0.00 C ATOM 287 C PHE A 54 1.412 12.819 10.355 1.00 0.00 C ATOM 288 O PHE A 54 1.983 12.615 9.304 1.00 0.00 O ATOM 289 CB PHE A 54 2.217 14.421 12.101 1.00 0.00 C ATOM 290 CG PHE A 54 3.533 14.973 11.605 1.00 0.00 C ATOM 291 CD1 PHE A 54 3.549 16.040 10.702 1.00 0.00 C ATOM 292 CD2 PHE A 54 4.738 14.416 12.053 1.00 0.00 C ATOM 293 CE1 PHE A 54 4.767 16.551 10.241 1.00 0.00 C ATOM 294 CE2 PHE A 54 5.958 14.930 11.594 1.00 0.00 C ATOM 295 CZ PHE A 54 5.972 15.996 10.689 1.00 0.00 C ATOM 0 H PHE A 54 -0.749 14.893 10.667 1.00 0.00 H new ATOM 0 HA PHE A 54 1.519 14.964 10.150 1.00 0.00 H new ATOM 0 HB2 PHE A 54 1.776 15.101 12.830 1.00 0.00 H new ATOM 0 HB3 PHE A 54 2.377 13.470 12.609 1.00 0.00 H new ATOM 0 HD1 PHE A 54 2.620 16.471 10.360 1.00 0.00 H new ATOM 0 HD2 PHE A 54 4.727 13.592 12.751 1.00 0.00 H new ATOM 0 HE1 PHE A 54 4.778 17.373 9.540 1.00 0.00 H new ATOM 0 HE2 PHE A 54 6.888 14.503 11.939 1.00 0.00 H new ATOM 0 HZ PHE A 54 6.913 16.391 10.335 1.00 0.00 H new ATOM 305 N ILE A 55 0.879 11.840 11.038 1.00 0.00 N ATOM 306 CA ILE A 55 0.966 10.451 10.525 1.00 0.00 C ATOM 307 C ILE A 55 0.066 10.334 9.290 1.00 0.00 C ATOM 308 O ILE A 55 0.032 9.313 8.632 1.00 0.00 O ATOM 309 CB ILE A 55 0.533 9.465 11.634 1.00 0.00 C ATOM 310 CG1 ILE A 55 1.563 8.339 11.733 1.00 0.00 C ATOM 311 CG2 ILE A 55 -0.845 8.859 11.336 1.00 0.00 C ATOM 312 CD1 ILE A 55 2.713 8.776 12.643 1.00 0.00 C ATOM 0 H ILE A 55 0.389 11.947 11.926 1.00 0.00 H new ATOM 0 HA ILE A 55 1.989 10.205 10.241 1.00 0.00 H new ATOM 0 HB ILE A 55 0.471 10.013 12.574 1.00 0.00 H new ATOM 0 HG12 ILE A 55 1.095 7.438 12.129 1.00 0.00 H new ATOM 0 HG13 ILE A 55 1.943 8.092 10.742 1.00 0.00 H new ATOM 0 HG21 ILE A 55 -1.120 8.170 12.135 1.00 0.00 H new ATOM 0 HG22 ILE A 55 -1.587 9.655 11.272 1.00 0.00 H new ATOM 0 HG23 ILE A 55 -0.809 8.320 10.389 1.00 0.00 H new ATOM 0 HD11 ILE A 55 3.447 7.973 12.713 1.00 0.00 H new ATOM 0 HD12 ILE A 55 3.187 9.666 12.228 1.00 0.00 H new ATOM 0 HD13 ILE A 55 2.325 9.001 13.637 1.00 0.00 H new ATOM 324 N VAL A 56 -0.655 11.378 8.957 1.00 0.00 N ATOM 325 CA VAL A 56 -1.531 11.315 7.753 1.00 0.00 C ATOM 326 C VAL A 56 -0.706 10.828 6.564 1.00 0.00 C ATOM 327 O VAL A 56 -1.223 10.236 5.637 1.00 0.00 O ATOM 328 CB VAL A 56 -2.092 12.707 7.452 1.00 0.00 C ATOM 329 CG1 VAL A 56 -0.980 13.603 6.908 1.00 0.00 C ATOM 330 CG2 VAL A 56 -3.207 12.592 6.409 1.00 0.00 C ATOM 0 H VAL A 56 -0.673 12.263 9.465 1.00 0.00 H new ATOM 0 HA VAL A 56 -2.358 10.628 7.935 1.00 0.00 H new ATOM 0 HB VAL A 56 -2.491 13.141 8.369 1.00 0.00 H new ATOM 0 HG11 VAL A 56 -1.382 14.593 6.695 1.00 0.00 H new ATOM 0 HG12 VAL A 56 -0.185 13.686 7.649 1.00 0.00 H new ATOM 0 HG13 VAL A 56 -0.579 13.169 5.992 1.00 0.00 H new ATOM 0 HG21 VAL A 56 -3.607 13.583 6.194 1.00 0.00 H new ATOM 0 HG22 VAL A 56 -2.806 12.156 5.494 1.00 0.00 H new ATOM 0 HG23 VAL A 56 -4.003 11.955 6.796 1.00 0.00 H new ATOM 340 N MET A 57 0.578 11.070 6.593 1.00 0.00 N ATOM 341 CA MET A 57 1.451 10.617 5.475 1.00 0.00 C ATOM 342 C MET A 57 1.058 11.311 4.194 1.00 0.00 C ATOM 343 O MET A 57 1.216 10.770 3.117 1.00 0.00 O ATOM 344 CB MET A 57 1.302 9.112 5.295 1.00 0.00 C ATOM 345 CG MET A 57 2.092 8.413 6.404 1.00 0.00 C ATOM 346 SD MET A 57 3.843 8.853 6.269 1.00 0.00 S ATOM 347 CE MET A 57 4.133 9.171 8.026 1.00 0.00 C ATOM 0 H MET A 57 1.059 11.563 7.345 1.00 0.00 H new ATOM 0 HA MET A 57 2.486 10.863 5.712 1.00 0.00 H new ATOM 0 HB2 MET A 57 0.251 8.827 5.340 1.00 0.00 H new ATOM 0 HB3 MET A 57 1.673 8.808 4.316 1.00 0.00 H new ATOM 0 HG2 MET A 57 1.707 8.707 7.380 1.00 0.00 H new ATOM 0 HG3 MET A 57 1.971 7.333 6.326 1.00 0.00 H new ATOM 0 HE1 MET A 57 5.178 8.975 8.264 1.00 0.00 H new ATOM 0 HE2 MET A 57 3.899 10.212 8.251 1.00 0.00 H new ATOM 0 HE3 MET A 57 3.496 8.519 8.624 1.00 0.00 H new ATOM 357 N GLY A 58 0.538 12.504 4.288 1.00 0.00 N ATOM 358 CA GLY A 58 0.125 13.212 3.054 1.00 0.00 C ATOM 359 C GLY A 58 -0.620 12.215 2.187 1.00 0.00 C ATOM 360 O GLY A 58 -0.591 12.263 0.973 1.00 0.00 O ATOM 0 H GLY A 58 0.384 13.011 5.159 1.00 0.00 H new ATOM 0 HA2 GLY A 58 -0.512 14.063 3.295 1.00 0.00 H new ATOM 0 HA3 GLY A 58 0.995 13.604 2.527 1.00 0.00 H new ATOM 364 N LEU A 59 -1.247 11.279 2.831 1.00 0.00 N ATOM 365 CA LEU A 59 -1.961 10.219 2.102 1.00 0.00 C ATOM 366 C LEU A 59 -2.712 9.360 3.115 1.00 0.00 C ATOM 367 O LEU A 59 -3.926 9.287 3.109 1.00 0.00 O ATOM 368 CB LEU A 59 -0.920 9.360 1.387 1.00 0.00 C ATOM 369 CG LEU A 59 -1.440 8.958 0.006 1.00 0.00 C ATOM 370 CD1 LEU A 59 -2.701 8.105 0.163 1.00 0.00 C ATOM 371 CD2 LEU A 59 -1.775 10.213 -0.797 1.00 0.00 C ATOM 0 H LEU A 59 -1.292 11.207 3.847 1.00 0.00 H new ATOM 0 HA LEU A 59 -2.663 10.640 1.383 1.00 0.00 H new ATOM 0 HB2 LEU A 59 0.014 9.913 1.287 1.00 0.00 H new ATOM 0 HB3 LEU A 59 -0.702 8.470 1.977 1.00 0.00 H new ATOM 0 HG LEU A 59 -0.674 8.384 -0.516 1.00 0.00 H new ATOM 0 HD11 LEU A 59 -3.071 7.819 -0.821 1.00 0.00 H new ATOM 0 HD12 LEU A 59 -2.465 7.209 0.737 1.00 0.00 H new ATOM 0 HD13 LEU A 59 -3.466 8.679 0.686 1.00 0.00 H new ATOM 0 HD21 LEU A 59 -2.146 9.927 -1.781 1.00 0.00 H new ATOM 0 HD22 LEU A 59 -2.540 10.786 -0.274 1.00 0.00 H new ATOM 0 HD23 LEU A 59 -0.879 10.823 -0.910 1.00 0.00 H new ATOM 383 N VAL A 60 -1.987 8.710 3.987 1.00 0.00 N ATOM 384 CA VAL A 60 -2.633 7.845 5.011 1.00 0.00 C ATOM 385 C VAL A 60 -1.551 7.066 5.767 1.00 0.00 C ATOM 386 O VAL A 60 -1.588 6.918 6.971 1.00 0.00 O ATOM 387 CB VAL A 60 -3.579 6.851 4.304 1.00 0.00 C ATOM 388 CG1 VAL A 60 -2.870 5.513 4.049 1.00 0.00 C ATOM 389 CG2 VAL A 60 -4.813 6.614 5.176 1.00 0.00 C ATOM 0 H VAL A 60 -0.969 8.743 4.032 1.00 0.00 H new ATOM 0 HA VAL A 60 -3.199 8.458 5.712 1.00 0.00 H new ATOM 0 HB VAL A 60 -3.877 7.276 3.345 1.00 0.00 H new ATOM 0 HG11 VAL A 60 -3.555 4.828 3.550 1.00 0.00 H new ATOM 0 HG12 VAL A 60 -1.997 5.678 3.417 1.00 0.00 H new ATOM 0 HG13 VAL A 60 -2.553 5.082 4.999 1.00 0.00 H new ATOM 0 HG21 VAL A 60 -5.482 5.912 4.677 1.00 0.00 H new ATOM 0 HG22 VAL A 60 -4.506 6.202 6.137 1.00 0.00 H new ATOM 0 HG23 VAL A 60 -5.333 7.559 5.336 1.00 0.00 H new ATOM 399 N ASP A 61 -0.613 6.534 5.035 1.00 0.00 N ATOM 400 CA ASP A 61 0.460 5.714 5.649 1.00 0.00 C ATOM 401 C ASP A 61 1.653 5.667 4.689 1.00 0.00 C ATOM 402 O ASP A 61 2.303 6.653 4.415 1.00 0.00 O ATOM 403 CB ASP A 61 -0.083 4.289 5.849 1.00 0.00 C ATOM 404 CG ASP A 61 -1.037 4.255 7.043 1.00 0.00 C ATOM 405 OD1 ASP A 61 -0.642 4.706 8.106 1.00 0.00 O ATOM 406 OD2 ASP A 61 -2.147 3.777 6.878 1.00 0.00 O ATOM 0 H ASP A 61 -0.546 6.636 4.022 1.00 0.00 H new ATOM 0 HA ASP A 61 0.772 6.138 6.603 1.00 0.00 H new ATOM 0 HB2 ASP A 61 -0.602 3.959 4.949 1.00 0.00 H new ATOM 0 HB3 ASP A 61 0.742 3.596 6.013 1.00 0.00 H new ATOM 411 N ALA A 62 1.880 4.510 4.148 1.00 0.00 N ATOM 412 CA ALA A 62 2.938 4.282 3.178 1.00 0.00 C ATOM 413 C ALA A 62 4.124 3.926 3.952 1.00 0.00 C ATOM 414 O ALA A 62 4.625 2.866 3.807 1.00 0.00 O ATOM 415 CB ALA A 62 3.147 5.460 2.284 1.00 0.00 C ATOM 0 H ALA A 62 1.334 3.676 4.363 1.00 0.00 H new ATOM 0 HA ALA A 62 2.681 3.476 2.490 1.00 0.00 H new ATOM 0 HB1 ALA A 62 3.947 5.242 1.576 1.00 0.00 H new ATOM 0 HB2 ALA A 62 2.227 5.670 1.738 1.00 0.00 H new ATOM 0 HB3 ALA A 62 3.419 6.328 2.884 1.00 0.00 H new ATOM 421 N ILE A 63 4.467 4.747 4.879 1.00 0.00 N ATOM 422 CA ILE A 63 5.537 4.417 5.836 1.00 0.00 C ATOM 423 C ILE A 63 5.752 2.883 5.803 1.00 0.00 C ATOM 424 O ILE A 63 6.830 2.366 5.445 1.00 0.00 O ATOM 425 CB ILE A 63 4.919 4.889 7.140 1.00 0.00 C ATOM 426 CG1 ILE A 63 5.412 6.308 7.445 1.00 0.00 C ATOM 427 CG2 ILE A 63 5.286 3.957 8.308 1.00 0.00 C ATOM 428 CD1 ILE A 63 6.851 6.259 7.961 1.00 0.00 C ATOM 0 H ILE A 63 4.039 5.662 5.020 1.00 0.00 H new ATOM 0 HA ILE A 63 6.514 4.864 5.652 1.00 0.00 H new ATOM 0 HB ILE A 63 3.835 4.879 7.029 1.00 0.00 H new ATOM 0 HG12 ILE A 63 5.360 6.922 6.546 1.00 0.00 H new ATOM 0 HG13 ILE A 63 4.766 6.775 8.188 1.00 0.00 H new ATOM 0 HG21 ILE A 63 4.827 4.325 9.225 1.00 0.00 H new ATOM 0 HG22 ILE A 63 4.923 2.951 8.099 1.00 0.00 H new ATOM 0 HG23 ILE A 63 6.369 3.934 8.428 1.00 0.00 H new ATOM 0 HD11 ILE A 63 7.195 7.271 8.176 1.00 0.00 H new ATOM 0 HD12 ILE A 63 6.891 5.661 8.872 1.00 0.00 H new ATOM 0 HD13 ILE A 63 7.494 5.810 7.204 1.00 0.00 H new ATOM 440 N PRO A 64 4.669 2.172 6.047 1.00 0.00 N ATOM 441 CA PRO A 64 4.713 0.738 5.938 1.00 0.00 C ATOM 442 C PRO A 64 4.780 0.428 4.440 1.00 0.00 C ATOM 443 O PRO A 64 5.761 -0.104 3.996 1.00 0.00 O ATOM 444 CB PRO A 64 3.406 0.266 6.549 1.00 0.00 C ATOM 445 CG PRO A 64 2.435 1.452 6.411 1.00 0.00 C ATOM 446 CD PRO A 64 3.324 2.703 6.433 1.00 0.00 C ATOM 0 HA PRO A 64 5.556 0.258 6.435 1.00 0.00 H new ATOM 0 HB2 PRO A 64 3.026 -0.614 6.031 1.00 0.00 H new ATOM 0 HB3 PRO A 64 3.539 -0.012 7.594 1.00 0.00 H new ATOM 0 HG2 PRO A 64 1.866 1.389 5.483 1.00 0.00 H new ATOM 0 HG3 PRO A 64 1.713 1.467 7.228 1.00 0.00 H new ATOM 0 HD2 PRO A 64 2.973 3.459 5.731 1.00 0.00 H new ATOM 0 HD3 PRO A 64 3.342 3.167 7.419 1.00 0.00 H new ATOM 454 N MET A 65 3.751 0.798 3.646 1.00 0.00 N ATOM 455 CA MET A 65 3.764 0.542 2.142 1.00 0.00 C ATOM 456 C MET A 65 5.171 0.279 1.724 1.00 0.00 C ATOM 457 O MET A 65 5.550 -0.768 1.245 1.00 0.00 O ATOM 458 CB MET A 65 3.088 1.722 1.345 1.00 0.00 C ATOM 459 CG MET A 65 3.980 2.884 0.932 1.00 0.00 C ATOM 460 SD MET A 65 5.133 2.368 -0.371 1.00 0.00 S ATOM 461 CE MET A 65 5.891 3.986 -0.659 1.00 0.00 C ATOM 0 H MET A 65 2.910 1.265 3.986 1.00 0.00 H new ATOM 0 HA MET A 65 3.163 -0.336 1.905 1.00 0.00 H new ATOM 0 HB2 MET A 65 2.637 1.306 0.444 1.00 0.00 H new ATOM 0 HB3 MET A 65 2.276 2.119 1.954 1.00 0.00 H new ATOM 0 HG2 MET A 65 3.367 3.712 0.576 1.00 0.00 H new ATOM 0 HG3 MET A 65 4.537 3.248 1.796 1.00 0.00 H new ATOM 0 HE1 MET A 65 6.963 3.863 -0.813 1.00 0.00 H new ATOM 0 HE2 MET A 65 5.447 4.444 -1.543 1.00 0.00 H new ATOM 0 HE3 MET A 65 5.720 4.627 0.206 1.00 0.00 H new ATOM 471 N ILE A 66 5.938 1.208 2.044 1.00 0.00 N ATOM 472 CA ILE A 66 7.372 1.156 1.828 1.00 0.00 C ATOM 473 C ILE A 66 7.951 -0.042 2.596 1.00 0.00 C ATOM 474 O ILE A 66 8.281 -1.038 1.984 1.00 0.00 O ATOM 475 CB ILE A 66 7.957 2.488 2.325 1.00 0.00 C ATOM 476 CG1 ILE A 66 6.811 3.530 2.440 1.00 0.00 C ATOM 477 CG2 ILE A 66 9.008 2.984 1.329 1.00 0.00 C ATOM 478 CD1 ILE A 66 7.378 4.952 2.454 1.00 0.00 C ATOM 0 H ILE A 66 5.618 2.073 2.480 1.00 0.00 H new ATOM 0 HA ILE A 66 7.622 1.023 0.775 1.00 0.00 H new ATOM 0 HB ILE A 66 8.425 2.349 3.300 1.00 0.00 H new ATOM 0 HG12 ILE A 66 6.122 3.415 1.603 1.00 0.00 H new ATOM 0 HG13 ILE A 66 6.239 3.351 3.351 1.00 0.00 H new ATOM 0 HG21 ILE A 66 9.424 3.929 1.679 1.00 0.00 H new ATOM 0 HG22 ILE A 66 9.805 2.246 1.243 1.00 0.00 H new ATOM 0 HG23 ILE A 66 8.544 3.132 0.354 1.00 0.00 H new ATOM 0 HD11 ILE A 66 6.561 5.669 2.535 1.00 0.00 H new ATOM 0 HD12 ILE A 66 8.048 5.068 3.306 1.00 0.00 H new ATOM 0 HD13 ILE A 66 7.929 5.133 1.531 1.00 0.00 H new ATOM 490 N CYS A 67 8.050 0.020 3.922 1.00 0.00 N ATOM 491 CA CYS A 67 8.626 -1.134 4.697 1.00 0.00 C ATOM 492 C CYS A 67 7.614 -2.275 4.855 1.00 0.00 C ATOM 493 O CYS A 67 7.901 -3.439 4.614 1.00 0.00 O ATOM 494 CB CYS A 67 9.047 -0.644 6.083 1.00 0.00 C ATOM 495 SG CYS A 67 10.256 0.691 5.912 1.00 0.00 S ATOM 0 H CYS A 67 7.757 0.816 4.488 1.00 0.00 H new ATOM 0 HA CYS A 67 9.484 -1.518 4.145 1.00 0.00 H new ATOM 0 HB2 CYS A 67 8.176 -0.291 6.635 1.00 0.00 H new ATOM 0 HB3 CYS A 67 9.476 -1.466 6.656 1.00 0.00 H new ATOM 0 HG CYS A 67 10.611 1.108 7.091 1.00 0.00 H new ATOM 501 N VAL A 68 6.451 -1.989 5.291 1.00 0.00 N ATOM 502 CA VAL A 68 5.494 -3.091 5.470 1.00 0.00 C ATOM 503 C VAL A 68 4.776 -3.340 4.161 1.00 0.00 C ATOM 504 O VAL A 68 4.512 -4.455 3.836 1.00 0.00 O ATOM 505 CB VAL A 68 4.621 -2.763 6.644 1.00 0.00 C ATOM 506 CG1 VAL A 68 3.918 -4.022 7.155 1.00 0.00 C ATOM 507 CG2 VAL A 68 5.601 -2.244 7.684 1.00 0.00 C ATOM 0 H VAL A 68 6.115 -1.056 5.531 1.00 0.00 H new ATOM 0 HA VAL A 68 5.973 -4.040 5.710 1.00 0.00 H new ATOM 0 HB VAL A 68 3.836 -2.046 6.403 1.00 0.00 H new ATOM 0 HG11 VAL A 68 3.288 -3.767 8.007 1.00 0.00 H new ATOM 0 HG12 VAL A 68 3.301 -4.442 6.361 1.00 0.00 H new ATOM 0 HG13 VAL A 68 4.663 -4.756 7.462 1.00 0.00 H new ATOM 0 HG21 VAL A 68 5.060 -1.973 8.591 1.00 0.00 H new ATOM 0 HG22 VAL A 68 6.331 -3.020 7.915 1.00 0.00 H new ATOM 0 HG23 VAL A 68 6.116 -1.366 7.293 1.00 0.00 H new ATOM 517 N GLY A 69 4.602 -2.346 3.318 1.00 0.00 N ATOM 518 CA GLY A 69 4.092 -2.664 1.979 1.00 0.00 C ATOM 519 C GLY A 69 5.266 -3.392 1.423 1.00 0.00 C ATOM 520 O GLY A 69 5.167 -4.289 0.612 1.00 0.00 O ATOM 0 H GLY A 69 4.790 -1.361 3.507 1.00 0.00 H new ATOM 0 HA2 GLY A 69 3.195 -3.282 2.010 1.00 0.00 H new ATOM 0 HA3 GLY A 69 3.844 -1.772 1.404 1.00 0.00 H new ATOM 524 N LEU A 70 6.420 -3.079 1.965 1.00 0.00 N ATOM 525 CA LEU A 70 7.550 -3.838 1.551 1.00 0.00 C ATOM 526 C LEU A 70 7.194 -5.278 1.850 1.00 0.00 C ATOM 527 O LEU A 70 7.181 -6.130 0.982 1.00 0.00 O ATOM 528 CB LEU A 70 8.791 -3.470 2.368 1.00 0.00 C ATOM 529 CG LEU A 70 10.002 -3.318 1.448 1.00 0.00 C ATOM 530 CD1 LEU A 70 10.827 -2.106 1.886 1.00 0.00 C ATOM 531 CD2 LEU A 70 10.865 -4.578 1.530 1.00 0.00 C ATOM 0 H LEU A 70 6.587 -2.345 2.654 1.00 0.00 H new ATOM 0 HA LEU A 70 7.775 -3.655 0.500 1.00 0.00 H new ATOM 0 HB2 LEU A 70 8.617 -2.540 2.909 1.00 0.00 H new ATOM 0 HB3 LEU A 70 8.986 -4.241 3.114 1.00 0.00 H new ATOM 0 HG LEU A 70 9.663 -3.175 0.422 1.00 0.00 H new ATOM 0 HD11 LEU A 70 11.691 -1.997 1.230 1.00 0.00 H new ATOM 0 HD12 LEU A 70 10.212 -1.208 1.829 1.00 0.00 H new ATOM 0 HD13 LEU A 70 11.166 -2.248 2.912 1.00 0.00 H new ATOM 0 HD21 LEU A 70 11.729 -4.471 0.874 1.00 0.00 H new ATOM 0 HD22 LEU A 70 11.204 -4.721 2.556 1.00 0.00 H new ATOM 0 HD23 LEU A 70 10.278 -5.442 1.218 1.00 0.00 H new ATOM 543 N GLY A 71 6.861 -5.538 3.096 1.00 0.00 N ATOM 544 CA GLY A 71 6.482 -6.955 3.473 1.00 0.00 C ATOM 545 C GLY A 71 5.062 -7.239 3.306 1.00 0.00 C ATOM 546 O GLY A 71 4.589 -8.302 3.665 1.00 0.00 O ATOM 0 H GLY A 71 6.833 -4.856 3.854 1.00 0.00 H new ATOM 0 HA2 GLY A 71 7.058 -7.651 2.864 1.00 0.00 H new ATOM 0 HA3 GLY A 71 6.761 -7.134 4.511 1.00 0.00 H new ATOM 550 N LEU A 72 4.393 -6.398 2.685 1.00 0.00 N ATOM 551 CA LEU A 72 3.035 -6.702 2.410 1.00 0.00 C ATOM 552 C LEU A 72 3.101 -6.907 0.901 1.00 0.00 C ATOM 553 O LEU A 72 3.037 -8.043 0.417 1.00 0.00 O ATOM 554 CB LEU A 72 2.171 -5.595 2.961 1.00 0.00 C ATOM 555 CG LEU A 72 1.858 -5.880 4.450 1.00 0.00 C ATOM 556 CD1 LEU A 72 3.024 -6.574 5.155 1.00 0.00 C ATOM 557 CD2 LEU A 72 1.586 -4.573 5.179 1.00 0.00 C ATOM 0 H LEU A 72 4.730 -5.496 2.348 1.00 0.00 H new ATOM 0 HA LEU A 72 2.576 -7.576 2.873 1.00 0.00 H new ATOM 0 HB2 LEU A 72 2.681 -4.637 2.862 1.00 0.00 H new ATOM 0 HB3 LEU A 72 1.245 -5.523 2.391 1.00 0.00 H new ATOM 0 HG LEU A 72 0.986 -6.534 4.474 1.00 0.00 H new ATOM 0 HD11 LEU A 72 2.763 -6.756 6.198 1.00 0.00 H new ATOM 0 HD12 LEU A 72 3.234 -7.524 4.663 1.00 0.00 H new ATOM 0 HD13 LEU A 72 3.908 -5.938 5.108 1.00 0.00 H new ATOM 0 HD21 LEU A 72 1.366 -4.780 6.226 1.00 0.00 H new ATOM 0 HD22 LEU A 72 2.463 -3.930 5.112 1.00 0.00 H new ATOM 0 HD23 LEU A 72 0.733 -4.072 4.721 1.00 0.00 H new ATOM 569 N TYR A 73 3.423 -5.898 0.140 1.00 0.00 N ATOM 570 CA TYR A 73 3.678 -6.194 -1.295 1.00 0.00 C ATOM 571 C TYR A 73 4.630 -7.434 -1.272 1.00 0.00 C ATOM 572 O TYR A 73 4.562 -8.336 -2.110 1.00 0.00 O ATOM 573 CB TYR A 73 4.307 -4.989 -2.009 1.00 0.00 C ATOM 574 CG TYR A 73 3.566 -3.675 -1.688 1.00 0.00 C ATOM 575 CD1 TYR A 73 2.206 -3.487 -2.019 1.00 0.00 C ATOM 576 CD2 TYR A 73 4.260 -2.617 -1.075 1.00 0.00 C ATOM 577 CE1 TYR A 73 1.573 -2.268 -1.735 1.00 0.00 C ATOM 578 CE2 TYR A 73 3.616 -1.404 -0.794 1.00 0.00 C ATOM 579 CZ TYR A 73 2.281 -1.233 -1.125 1.00 0.00 C ATOM 580 OH TYR A 73 1.660 -0.034 -0.857 1.00 0.00 O ATOM 0 H TYR A 73 3.517 -4.925 0.431 1.00 0.00 H new ATOM 0 HA TYR A 73 2.763 -6.400 -1.851 1.00 0.00 H new ATOM 0 HB2 TYR A 73 5.352 -4.897 -1.713 1.00 0.00 H new ATOM 0 HB3 TYR A 73 4.294 -5.159 -3.086 1.00 0.00 H new ATOM 0 HD1 TYR A 73 1.652 -4.284 -2.492 1.00 0.00 H new ATOM 0 HD2 TYR A 73 5.302 -2.740 -0.818 1.00 0.00 H new ATOM 0 HE1 TYR A 73 0.533 -2.130 -1.990 1.00 0.00 H new ATOM 0 HE2 TYR A 73 4.161 -0.602 -0.319 1.00 0.00 H new ATOM 0 HH TYR A 73 2.019 0.660 -1.449 1.00 0.00 H new ATOM 590 N VAL A 74 5.415 -7.574 -0.200 1.00 0.00 N ATOM 591 CA VAL A 74 6.218 -8.828 -0.055 1.00 0.00 C ATOM 592 C VAL A 74 5.332 -9.850 0.693 1.00 0.00 C ATOM 593 O VAL A 74 5.447 -11.028 0.448 1.00 0.00 O ATOM 594 CB VAL A 74 7.556 -8.610 0.654 1.00 0.00 C ATOM 595 CG1 VAL A 74 8.164 -9.962 1.025 1.00 0.00 C ATOM 596 CG2 VAL A 74 8.515 -7.877 -0.288 1.00 0.00 C ATOM 0 H VAL A 74 5.522 -6.889 0.549 1.00 0.00 H new ATOM 0 HA VAL A 74 6.491 -9.199 -1.043 1.00 0.00 H new ATOM 0 HB VAL A 74 7.395 -8.019 1.555 1.00 0.00 H new ATOM 0 HG11 VAL A 74 9.117 -9.806 1.530 1.00 0.00 H new ATOM 0 HG12 VAL A 74 7.485 -10.497 1.689 1.00 0.00 H new ATOM 0 HG13 VAL A 74 8.324 -10.549 0.121 1.00 0.00 H new ATOM 0 HG21 VAL A 74 9.469 -7.720 0.214 1.00 0.00 H new ATOM 0 HG22 VAL A 74 8.671 -8.475 -1.186 1.00 0.00 H new ATOM 0 HG23 VAL A 74 8.088 -6.913 -0.564 1.00 0.00 H new ATOM 606 N MET A 75 4.382 -9.388 1.537 1.00 0.00 N ATOM 607 CA MET A 75 3.386 -10.326 2.209 1.00 0.00 C ATOM 608 C MET A 75 3.156 -11.438 1.198 1.00 0.00 C ATOM 609 O MET A 75 3.083 -12.604 1.530 1.00 0.00 O ATOM 610 CB MET A 75 2.032 -9.668 2.509 1.00 0.00 C ATOM 611 CG MET A 75 1.919 -9.438 4.010 1.00 0.00 C ATOM 612 SD MET A 75 1.158 -10.884 4.790 1.00 0.00 S ATOM 613 CE MET A 75 2.678 -11.606 5.460 1.00 0.00 C ATOM 0 H MET A 75 4.265 -8.404 1.780 1.00 0.00 H new ATOM 0 HA MET A 75 3.786 -10.655 3.168 1.00 0.00 H new ATOM 0 HB2 MET A 75 1.946 -8.722 1.975 1.00 0.00 H new ATOM 0 HB3 MET A 75 1.218 -10.305 2.163 1.00 0.00 H new ATOM 0 HG2 MET A 75 2.906 -9.260 4.436 1.00 0.00 H new ATOM 0 HG3 MET A 75 1.321 -8.548 4.208 1.00 0.00 H new ATOM 0 HE1 MET A 75 2.441 -12.199 6.343 1.00 0.00 H new ATOM 0 HE2 MET A 75 3.140 -12.245 4.707 1.00 0.00 H new ATOM 0 HE3 MET A 75 3.370 -10.809 5.733 1.00 0.00 H new ATOM 623 N PHE A 76 3.146 -11.067 -0.085 1.00 0.00 N ATOM 624 CA PHE A 76 3.043 -12.121 -1.143 1.00 0.00 C ATOM 625 C PHE A 76 4.384 -12.198 -1.829 1.00 0.00 C ATOM 626 O PHE A 76 4.802 -13.259 -2.253 1.00 0.00 O ATOM 627 CB PHE A 76 1.935 -11.877 -2.183 1.00 0.00 C ATOM 628 CG PHE A 76 2.313 -10.843 -3.247 1.00 0.00 C ATOM 629 CD1 PHE A 76 3.452 -10.991 -4.068 1.00 0.00 C ATOM 630 CD2 PHE A 76 1.496 -9.726 -3.414 1.00 0.00 C ATOM 631 CE1 PHE A 76 3.757 -10.015 -5.028 1.00 0.00 C ATOM 632 CE2 PHE A 76 1.806 -8.752 -4.371 1.00 0.00 C ATOM 633 CZ PHE A 76 2.939 -8.894 -5.176 1.00 0.00 C ATOM 0 H PHE A 76 3.204 -10.106 -0.422 1.00 0.00 H new ATOM 0 HA PHE A 76 2.769 -13.056 -0.655 1.00 0.00 H new ATOM 0 HB2 PHE A 76 1.694 -12.820 -2.674 1.00 0.00 H new ATOM 0 HB3 PHE A 76 1.033 -11.545 -1.670 1.00 0.00 H new ATOM 0 HD1 PHE A 76 4.089 -11.856 -3.957 1.00 0.00 H new ATOM 0 HD2 PHE A 76 0.615 -9.611 -2.799 1.00 0.00 H new ATOM 0 HE1 PHE A 76 4.628 -10.131 -5.655 1.00 0.00 H new ATOM 0 HE2 PHE A 76 1.168 -7.889 -4.487 1.00 0.00 H new ATOM 0 HZ PHE A 76 3.181 -8.139 -5.910 1.00 0.00 H new ATOM 643 N ALA A 77 5.099 -11.098 -1.919 1.00 0.00 N ATOM 644 CA ALA A 77 6.443 -11.198 -2.542 1.00 0.00 C ATOM 645 C ALA A 77 7.418 -11.597 -1.428 1.00 0.00 C ATOM 646 O ALA A 77 8.487 -11.041 -1.274 1.00 0.00 O ATOM 647 CB ALA A 77 6.857 -9.864 -3.173 1.00 0.00 C ATOM 0 H ALA A 77 4.817 -10.172 -1.599 1.00 0.00 H new ATOM 0 HA ALA A 77 6.442 -11.937 -3.343 1.00 0.00 H new ATOM 0 HB1 ALA A 77 7.845 -9.965 -3.622 1.00 0.00 H new ATOM 0 HB2 ALA A 77 6.136 -9.586 -3.941 1.00 0.00 H new ATOM 0 HB3 ALA A 77 6.885 -9.091 -2.405 1.00 0.00 H new ATOM 653 N VAL A 78 7.018 -12.567 -0.637 1.00 0.00 N ATOM 654 CA VAL A 78 7.836 -13.053 0.505 1.00 0.00 C ATOM 655 C VAL A 78 8.646 -14.276 0.067 1.00 0.00 C ATOM 656 O VAL A 78 8.610 -15.313 0.699 1.00 0.00 O ATOM 657 CB VAL A 78 6.895 -13.446 1.669 1.00 0.00 C ATOM 658 CG1 VAL A 78 6.739 -12.266 2.629 1.00 0.00 C ATOM 659 CG2 VAL A 78 5.509 -13.851 1.128 1.00 0.00 C ATOM 0 H VAL A 78 6.128 -13.052 -0.746 1.00 0.00 H new ATOM 0 HA VAL A 78 8.517 -12.267 0.832 1.00 0.00 H new ATOM 0 HB VAL A 78 7.331 -14.294 2.197 1.00 0.00 H new ATOM 0 HG11 VAL A 78 6.076 -12.548 3.447 1.00 0.00 H new ATOM 0 HG12 VAL A 78 7.715 -11.992 3.031 1.00 0.00 H new ATOM 0 HG13 VAL A 78 6.315 -11.416 2.095 1.00 0.00 H new ATOM 0 HG21 VAL A 78 4.860 -14.124 1.960 1.00 0.00 H new ATOM 0 HG22 VAL A 78 5.071 -13.013 0.586 1.00 0.00 H new ATOM 0 HG23 VAL A 78 5.615 -14.702 0.456 1.00 0.00 H new ATOM 669 N ALA A 79 9.374 -14.162 -1.010 1.00 0.00 N ATOM 670 CA ALA A 79 10.184 -15.318 -1.486 1.00 0.00 C ATOM 671 C ALA A 79 11.428 -14.804 -2.212 1.00 0.00 C ATOM 672 O ALA A 79 11.285 -13.918 -3.039 1.00 0.00 O ATOM 673 CB ALA A 79 9.346 -16.165 -2.449 1.00 0.00 C ATOM 674 OXT ALA A 79 12.503 -15.304 -1.929 1.00 0.00 O ATOM 0 H ALA A 79 9.443 -13.319 -1.580 1.00 0.00 H new ATOM 0 HA ALA A 79 10.486 -15.926 -0.633 1.00 0.00 H new ATOM 0 HB1 ALA A 79 9.938 -17.011 -2.798 1.00 0.00 H new ATOM 0 HB2 ALA A 79 8.458 -16.531 -1.933 1.00 0.00 H new ATOM 0 HB3 ALA A 79 9.045 -15.556 -3.302 1.00 0.00 H new TER 680 ALA A 79