USER MOD reduce.3.24.130724 H: found=0, std=0, add=363, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 363 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 1 MET CE :methyl -164:sc= -0.0354 (180deg=-0.332) USER MOD Single : A 1 MET N :NH3+ -149:sc= 1.23 (180deg=0.54) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 HIS : no HD1:sc= -0.212 X(o=-0.21,f=-0.051) USER MOD Single : A 6 MET CE :methyl -125:sc=-0.00787 (180deg=-1.52!) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ 167:sc= -0.0602 (180deg=-0.281) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 LYS NZ :NH3+ 141:sc= -0.0303 (180deg=-0.405) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot 180:sc= 0.032 USER MOD Single : A 31 GLN : amide:sc= -7.82! C(o=-7.8!,f=-8!) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 SER OG : rot 180:sc= 0.0817 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -12.384 7.105 -12.525 1.00 0.00 N ATOM 2 CA MET A 1 -12.185 6.936 -11.068 1.00 0.00 C ATOM 3 C MET A 1 -13.515 6.680 -10.372 1.00 0.00 C ATOM 4 O MET A 1 -14.559 7.182 -10.795 1.00 0.00 O ATOM 5 CB MET A 1 -11.503 8.176 -10.468 1.00 0.00 C ATOM 6 CG MET A 1 -12.377 9.425 -10.447 1.00 0.00 C ATOM 7 SD MET A 1 -12.751 10.056 -12.097 1.00 0.00 S ATOM 8 CE MET A 1 -11.142 10.662 -12.603 1.00 0.00 C ATOM 0 H1 MET A 1 -11.543 6.763 -13.032 1.00 0.00 H new ATOM 0 H2 MET A 1 -13.217 6.560 -12.827 1.00 0.00 H new ATOM 0 H3 MET A 1 -12.532 8.112 -12.741 1.00 0.00 H new ATOM 0 HA MET A 1 -11.538 6.073 -10.911 1.00 0.00 H new ATOM 0 HB2 MET A 1 -11.192 7.947 -9.449 1.00 0.00 H new ATOM 0 HB3 MET A 1 -10.598 8.390 -11.037 1.00 0.00 H new ATOM 0 HG2 MET A 1 -13.310 9.200 -9.931 1.00 0.00 H new ATOM 0 HG3 MET A 1 -11.875 10.203 -9.872 1.00 0.00 H new ATOM 0 HE1 MET A 1 -11.256 11.325 -13.460 1.00 0.00 H new ATOM 0 HE2 MET A 1 -10.684 11.209 -11.779 1.00 0.00 H new ATOM 0 HE3 MET A 1 -10.506 9.820 -12.878 1.00 0.00 H new ATOM 20 N LYS A 2 -13.473 5.884 -9.315 1.00 0.00 N ATOM 21 CA LYS A 2 -14.668 5.557 -8.551 1.00 0.00 C ATOM 22 C LYS A 2 -14.345 5.514 -7.065 1.00 0.00 C ATOM 23 O LYS A 2 -14.885 6.288 -6.272 1.00 0.00 O ATOM 24 CB LYS A 2 -15.238 4.210 -9.006 1.00 0.00 C ATOM 25 CG LYS A 2 -16.361 4.326 -10.026 1.00 0.00 C ATOM 26 CD LYS A 2 -17.677 4.724 -9.375 1.00 0.00 C ATOM 27 CE LYS A 2 -18.201 3.627 -8.463 1.00 0.00 C ATOM 28 NZ LYS A 2 -19.590 3.893 -8.012 1.00 0.00 N ATOM 0 H LYS A 2 -12.619 5.450 -8.965 1.00 0.00 H new ATOM 0 HA LYS A 2 -15.416 6.330 -8.726 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -14.433 3.612 -9.434 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -15.607 3.670 -8.134 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -16.091 5.064 -10.781 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -16.484 3.373 -10.541 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -17.538 5.640 -8.801 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -18.415 4.940 -10.147 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -18.167 2.672 -8.988 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -17.549 3.536 -7.594 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -19.908 3.120 -7.392 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -19.619 4.791 -7.488 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -20.218 3.954 -8.839 1.00 0.00 H new ATOM 42 N VAL A 3 -13.451 4.609 -6.699 1.00 0.00 N ATOM 43 CA VAL A 3 -13.034 4.449 -5.316 1.00 0.00 C ATOM 44 C VAL A 3 -11.643 3.821 -5.254 1.00 0.00 C ATOM 45 O VAL A 3 -11.443 2.672 -5.653 1.00 0.00 O ATOM 46 CB VAL A 3 -14.047 3.596 -4.505 1.00 0.00 C ATOM 47 CG1 VAL A 3 -14.488 2.364 -5.283 1.00 0.00 C ATOM 48 CG2 VAL A 3 -13.464 3.202 -3.153 1.00 0.00 C ATOM 0 H VAL A 3 -12.996 3.968 -7.349 1.00 0.00 H new ATOM 0 HA VAL A 3 -13.001 5.440 -4.863 1.00 0.00 H new ATOM 0 HB VAL A 3 -14.930 4.211 -4.332 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -15.197 1.791 -4.685 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -14.964 2.673 -6.214 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -13.619 1.746 -5.508 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -14.192 2.605 -2.603 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -12.556 2.618 -3.304 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -13.227 4.100 -2.583 1.00 0.00 H new ATOM 58 N HIS A 4 -10.675 4.588 -4.776 1.00 0.00 N ATOM 59 CA HIS A 4 -9.312 4.097 -4.671 1.00 0.00 C ATOM 60 C HIS A 4 -8.620 4.711 -3.459 1.00 0.00 C ATOM 61 O HIS A 4 -7.399 4.832 -3.422 1.00 0.00 O ATOM 62 CB HIS A 4 -8.541 4.431 -5.948 1.00 0.00 C ATOM 63 CG HIS A 4 -7.452 3.454 -6.269 1.00 0.00 C ATOM 64 ND1 HIS A 4 -6.417 3.734 -7.130 1.00 0.00 N ATOM 65 CD2 HIS A 4 -7.249 2.184 -5.843 1.00 0.00 C ATOM 66 CE1 HIS A 4 -5.627 2.683 -7.221 1.00 0.00 C ATOM 67 NE2 HIS A 4 -6.107 1.728 -6.449 1.00 0.00 N ATOM 0 H HIS A 4 -10.808 5.548 -4.457 1.00 0.00 H new ATOM 0 HA HIS A 4 -9.334 3.015 -4.544 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -9.240 4.470 -6.784 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -8.107 5.426 -5.849 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -7.872 1.633 -5.154 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -4.735 2.615 -7.827 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -5.696 0.803 -6.323 1.00 0.00 H new ATOM 76 N ARG A 5 -9.415 5.095 -2.471 1.00 0.00 N ATOM 77 CA ARG A 5 -8.882 5.704 -1.258 1.00 0.00 C ATOM 78 C ARG A 5 -9.088 4.785 -0.060 1.00 0.00 C ATOM 79 O ARG A 5 -8.220 3.974 0.261 1.00 0.00 O ATOM 80 CB ARG A 5 -9.534 7.066 -1.012 1.00 0.00 C ATOM 81 CG ARG A 5 -8.966 8.177 -1.878 1.00 0.00 C ATOM 82 CD ARG A 5 -10.051 9.146 -2.314 1.00 0.00 C ATOM 83 NE ARG A 5 -10.932 9.512 -1.206 1.00 0.00 N ATOM 84 CZ ARG A 5 -12.092 10.146 -1.354 1.00 0.00 C ATOM 85 NH1 ARG A 5 -12.514 10.489 -2.566 1.00 0.00 N ATOM 86 NH2 ARG A 5 -12.841 10.424 -0.295 1.00 0.00 N ATOM 0 H ARG A 5 -10.430 4.997 -2.484 1.00 0.00 H new ATOM 0 HA ARG A 5 -7.811 5.855 -1.391 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -10.605 6.985 -1.196 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -9.410 7.335 0.037 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -8.196 8.715 -1.325 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -8.485 7.747 -2.757 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -9.591 10.045 -2.725 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -10.640 8.696 -3.113 1.00 0.00 H new ATOM 0 HE ARG A 5 -10.639 9.266 -0.261 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -11.948 10.266 -3.385 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -13.404 10.975 -2.678 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -12.528 10.151 0.637 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -13.730 10.910 -0.412 1.00 0.00 H new ATOM 100 N MET A 6 -10.241 4.899 0.589 1.00 0.00 N ATOM 101 CA MET A 6 -10.554 4.064 1.746 1.00 0.00 C ATOM 102 C MET A 6 -11.787 3.212 1.470 1.00 0.00 C ATOM 103 O MET A 6 -12.907 3.585 1.828 1.00 0.00 O ATOM 104 CB MET A 6 -10.776 4.921 2.992 1.00 0.00 C ATOM 105 CG MET A 6 -9.500 5.257 3.747 1.00 0.00 C ATOM 106 SD MET A 6 -8.645 3.789 4.351 1.00 0.00 S ATOM 107 CE MET A 6 -7.392 4.527 5.397 1.00 0.00 C ATOM 0 H MET A 6 -10.975 5.560 0.335 1.00 0.00 H new ATOM 0 HA MET A 6 -9.704 3.406 1.927 1.00 0.00 H new ATOM 0 HB2 MET A 6 -11.268 5.849 2.699 1.00 0.00 H new ATOM 0 HB3 MET A 6 -11.456 4.398 3.664 1.00 0.00 H new ATOM 0 HG2 MET A 6 -8.833 5.819 3.093 1.00 0.00 H new ATOM 0 HG3 MET A 6 -9.741 5.905 4.590 1.00 0.00 H new ATOM 0 HE1 MET A 6 -6.407 4.177 5.087 1.00 0.00 H new ATOM 0 HE2 MET A 6 -7.436 5.612 5.307 1.00 0.00 H new ATOM 0 HE3 MET A 6 -7.569 4.241 6.434 1.00 0.00 H new ATOM 117 N PRO A 7 -11.602 2.060 0.811 1.00 0.00 N ATOM 118 CA PRO A 7 -12.694 1.160 0.480 1.00 0.00 C ATOM 119 C PRO A 7 -12.971 0.152 1.592 1.00 0.00 C ATOM 120 O PRO A 7 -12.086 -0.186 2.380 1.00 0.00 O ATOM 121 CB PRO A 7 -12.171 0.456 -0.768 1.00 0.00 C ATOM 122 CG PRO A 7 -10.689 0.404 -0.592 1.00 0.00 C ATOM 123 CD PRO A 7 -10.309 1.538 0.335 1.00 0.00 C ATOM 0 HA PRO A 7 -13.640 1.681 0.337 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -12.592 -0.545 -0.862 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -12.442 1.002 -1.672 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -10.385 -0.555 -0.172 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -10.184 0.506 -1.552 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -9.692 1.187 1.162 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -9.737 2.305 -0.187 1.00 0.00 H new ATOM 131 N LYS A 8 -14.201 -0.328 1.651 1.00 0.00 N ATOM 132 CA LYS A 8 -14.589 -1.297 2.661 1.00 0.00 C ATOM 133 C LYS A 8 -14.530 -2.705 2.077 1.00 0.00 C ATOM 134 O LYS A 8 -15.539 -3.402 1.985 1.00 0.00 O ATOM 135 CB LYS A 8 -15.994 -0.981 3.191 1.00 0.00 C ATOM 136 CG LYS A 8 -16.332 -1.649 4.520 1.00 0.00 C ATOM 137 CD LYS A 8 -15.253 -1.425 5.579 1.00 0.00 C ATOM 138 CE LYS A 8 -14.978 0.054 5.816 1.00 0.00 C ATOM 139 NZ LYS A 8 -16.093 0.729 6.537 1.00 0.00 N ATOM 0 H LYS A 8 -14.949 -0.062 1.011 1.00 0.00 H new ATOM 0 HA LYS A 8 -13.893 -1.240 3.498 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -16.091 0.099 3.306 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -16.728 -1.290 2.446 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -17.282 -1.261 4.887 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -16.464 -2.719 4.362 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -15.563 -1.890 6.515 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -14.332 -1.919 5.267 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -14.058 0.162 6.391 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -14.815 0.549 4.858 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -15.860 1.733 6.675 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -16.966 0.650 5.978 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -16.233 0.276 7.463 1.00 0.00 H new ATOM 153 N GLY A 9 -13.335 -3.105 1.667 1.00 0.00 N ATOM 154 CA GLY A 9 -13.145 -4.419 1.087 1.00 0.00 C ATOM 155 C GLY A 9 -12.839 -5.465 2.136 1.00 0.00 C ATOM 156 O GLY A 9 -11.686 -5.860 2.312 1.00 0.00 O ATOM 0 H GLY A 9 -12.489 -2.539 1.726 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -14.043 -4.707 0.540 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -12.330 -4.381 0.364 1.00 0.00 H new ATOM 160 N VAL A 10 -13.871 -5.915 2.835 1.00 0.00 N ATOM 161 CA VAL A 10 -13.709 -6.919 3.878 1.00 0.00 C ATOM 162 C VAL A 10 -13.628 -8.316 3.265 1.00 0.00 C ATOM 163 O VAL A 10 -14.511 -9.151 3.453 1.00 0.00 O ATOM 164 CB VAL A 10 -14.864 -6.874 4.902 1.00 0.00 C ATOM 165 CG1 VAL A 10 -14.456 -7.560 6.197 1.00 0.00 C ATOM 166 CG2 VAL A 10 -15.306 -5.440 5.166 1.00 0.00 C ATOM 0 H VAL A 10 -14.832 -5.600 2.699 1.00 0.00 H new ATOM 0 HA VAL A 10 -12.780 -6.693 4.401 1.00 0.00 H new ATOM 0 HB VAL A 10 -15.712 -7.413 4.480 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -15.282 -7.519 6.907 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -14.204 -8.601 5.994 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -13.589 -7.053 6.620 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -16.120 -5.438 5.891 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -14.467 -4.868 5.561 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -15.647 -4.987 4.235 1.00 0.00 H new ATOM 176 N VAL A 11 -12.564 -8.553 2.515 1.00 0.00 N ATOM 177 CA VAL A 11 -12.353 -9.835 1.861 1.00 0.00 C ATOM 178 C VAL A 11 -11.055 -10.479 2.331 1.00 0.00 C ATOM 179 O VAL A 11 -10.539 -11.399 1.690 1.00 0.00 O ATOM 180 CB VAL A 11 -12.321 -9.683 0.326 1.00 0.00 C ATOM 181 CG1 VAL A 11 -13.694 -9.294 -0.198 1.00 0.00 C ATOM 182 CG2 VAL A 11 -11.272 -8.662 -0.097 1.00 0.00 C ATOM 0 H VAL A 11 -11.828 -7.869 2.343 1.00 0.00 H new ATOM 0 HA VAL A 11 -13.191 -10.476 2.134 1.00 0.00 H new ATOM 0 HB VAL A 11 -12.047 -10.645 -0.107 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -13.654 -9.191 -1.282 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -14.417 -10.066 0.067 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -13.997 -8.346 0.246 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -11.269 -8.573 -1.183 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -11.507 -7.694 0.346 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -10.289 -8.988 0.243 1.00 0.00 H new ATOM 192 N LEU A 12 -10.547 -9.988 3.460 1.00 0.00 N ATOM 193 CA LEU A 12 -9.305 -10.485 4.055 1.00 0.00 C ATOM 194 C LEU A 12 -8.109 -10.161 3.160 1.00 0.00 C ATOM 195 O LEU A 12 -8.215 -9.358 2.227 1.00 0.00 O ATOM 196 CB LEU A 12 -9.381 -11.998 4.316 1.00 0.00 C ATOM 197 CG LEU A 12 -10.599 -12.472 5.117 1.00 0.00 C ATOM 198 CD1 LEU A 12 -10.651 -13.993 5.148 1.00 0.00 C ATOM 199 CD2 LEU A 12 -10.567 -11.907 6.529 1.00 0.00 C ATOM 0 H LEU A 12 -10.984 -9.234 3.989 1.00 0.00 H new ATOM 0 HA LEU A 12 -9.171 -9.981 5.012 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -9.376 -12.515 3.356 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -8.479 -12.303 4.846 1.00 0.00 H new ATOM 0 HG LEU A 12 -11.500 -12.105 4.626 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -11.521 -14.316 5.720 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -10.724 -14.375 4.130 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -9.745 -14.379 5.616 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -11.440 -12.256 7.080 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -9.661 -12.242 7.034 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -10.577 -10.818 6.485 1.00 0.00 H new ATOM 211 N VAL A 13 -6.968 -10.769 3.453 1.00 0.00 N ATOM 212 CA VAL A 13 -5.764 -10.542 2.666 1.00 0.00 C ATOM 213 C VAL A 13 -5.167 -11.862 2.184 1.00 0.00 C ATOM 214 O VAL A 13 -4.957 -12.054 0.986 1.00 0.00 O ATOM 215 CB VAL A 13 -4.690 -9.744 3.449 1.00 0.00 C ATOM 216 CG1 VAL A 13 -4.985 -8.253 3.397 1.00 0.00 C ATOM 217 CG2 VAL A 13 -4.589 -10.215 4.896 1.00 0.00 C ATOM 0 H VAL A 13 -6.851 -11.422 4.228 1.00 0.00 H new ATOM 0 HA VAL A 13 -6.067 -9.946 1.805 1.00 0.00 H new ATOM 0 HB VAL A 13 -3.729 -9.928 2.969 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -4.220 -7.711 3.952 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -4.986 -7.918 2.360 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -5.961 -8.060 3.842 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -3.827 -9.634 5.415 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -5.550 -10.077 5.391 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -4.318 -11.271 4.917 1.00 0.00 H new ATOM 227 N GLY A 14 -4.904 -12.767 3.118 1.00 0.00 N ATOM 228 CA GLY A 14 -4.333 -14.052 2.773 1.00 0.00 C ATOM 229 C GLY A 14 -2.971 -13.917 2.118 1.00 0.00 C ATOM 230 O GLY A 14 -2.066 -13.291 2.673 1.00 0.00 O ATOM 0 H GLY A 14 -5.078 -12.631 4.114 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -4.243 -14.661 3.673 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -5.008 -14.578 2.098 1.00 0.00 H new ATOM 234 N LYS A 15 -2.837 -14.468 0.918 1.00 0.00 N ATOM 235 CA LYS A 15 -1.580 -14.417 0.182 1.00 0.00 C ATOM 236 C LYS A 15 -1.272 -12.991 -0.274 1.00 0.00 C ATOM 237 O LYS A 15 -0.109 -12.624 -0.449 1.00 0.00 O ATOM 238 CB LYS A 15 -1.648 -15.347 -1.032 1.00 0.00 C ATOM 239 CG LYS A 15 -0.446 -16.266 -1.179 1.00 0.00 C ATOM 240 CD LYS A 15 0.774 -15.514 -1.683 1.00 0.00 C ATOM 241 CE LYS A 15 1.981 -16.425 -1.805 1.00 0.00 C ATOM 242 NZ LYS A 15 1.720 -17.587 -2.692 1.00 0.00 N ATOM 0 H LYS A 15 -3.588 -14.958 0.432 1.00 0.00 H new ATOM 0 HA LYS A 15 -0.781 -14.746 0.846 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -2.550 -15.955 -0.960 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -1.742 -14.743 -1.934 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -0.219 -16.726 -0.217 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -0.687 -17.074 -1.870 1.00 0.00 H new ATOM 0 HD2 LYS A 15 0.553 -15.070 -2.654 1.00 0.00 H new ATOM 0 HD3 LYS A 15 1.004 -14.694 -1.002 1.00 0.00 H new ATOM 0 HE2 LYS A 15 2.826 -15.856 -2.194 1.00 0.00 H new ATOM 0 HE3 LYS A 15 2.266 -16.782 -0.815 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 2.619 -18.056 -2.923 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 1.093 -18.260 -2.207 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 1.266 -17.260 -3.568 1.00 0.00 H new ATOM 256 N ALA A 16 -2.320 -12.186 -0.442 1.00 0.00 N ATOM 257 CA ALA A 16 -2.165 -10.801 -0.884 1.00 0.00 C ATOM 258 C ALA A 16 -1.354 -9.985 0.120 1.00 0.00 C ATOM 259 O ALA A 16 -0.732 -8.985 -0.245 1.00 0.00 O ATOM 260 CB ALA A 16 -3.524 -10.160 -1.116 1.00 0.00 C ATOM 0 H ALA A 16 -3.286 -12.469 -0.279 1.00 0.00 H new ATOM 0 HA ALA A 16 -1.618 -10.811 -1.827 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -3.389 -9.129 -1.444 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -4.063 -10.717 -1.882 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -4.096 -10.173 -0.188 1.00 0.00 H new ATOM 266 N TRP A 17 -1.351 -10.430 1.375 1.00 0.00 N ATOM 267 CA TRP A 17 -0.610 -9.747 2.427 1.00 0.00 C ATOM 268 C TRP A 17 0.889 -9.899 2.193 1.00 0.00 C ATOM 269 O TRP A 17 1.646 -8.932 2.291 1.00 0.00 O ATOM 270 CB TRP A 17 -0.990 -10.310 3.801 1.00 0.00 C ATOM 271 CG TRP A 17 -0.498 -9.476 4.947 1.00 0.00 C ATOM 272 CD1 TRP A 17 0.316 -9.881 5.963 1.00 0.00 C ATOM 273 CD2 TRP A 17 -0.784 -8.093 5.191 1.00 0.00 C ATOM 274 NE1 TRP A 17 0.556 -8.835 6.821 1.00 0.00 N ATOM 275 CE2 TRP A 17 -0.107 -7.728 6.371 1.00 0.00 C ATOM 276 CE3 TRP A 17 -1.545 -7.128 4.530 1.00 0.00 C ATOM 277 CZ2 TRP A 17 -0.170 -6.442 6.898 1.00 0.00 C ATOM 278 CZ3 TRP A 17 -1.605 -5.852 5.052 1.00 0.00 C ATOM 279 CH2 TRP A 17 -0.922 -5.519 6.229 1.00 0.00 C ATOM 0 H TRP A 17 -1.854 -11.261 1.686 1.00 0.00 H new ATOM 0 HA TRP A 17 -0.866 -8.688 2.403 1.00 0.00 H new ATOM 0 HB2 TRP A 17 -2.075 -10.394 3.863 1.00 0.00 H new ATOM 0 HB3 TRP A 17 -0.586 -11.318 3.896 1.00 0.00 H new ATOM 0 HD1 TRP A 17 0.714 -10.878 6.077 1.00 0.00 H new ATOM 0 HE1 TRP A 17 1.136 -8.878 7.659 1.00 0.00 H new ATOM 0 HE3 TRP A 17 -2.079 -7.376 3.624 1.00 0.00 H new ATOM 0 HZ2 TRP A 17 0.357 -6.183 7.804 1.00 0.00 H new ATOM 0 HZ3 TRP A 17 -2.188 -5.098 4.545 1.00 0.00 H new ATOM 0 HH2 TRP A 17 -0.992 -4.513 6.615 1.00 0.00 H new ATOM 290 N GLU A 18 1.306 -11.116 1.856 1.00 0.00 N ATOM 291 CA GLU A 18 2.714 -11.395 1.600 1.00 0.00 C ATOM 292 C GLU A 18 3.158 -10.695 0.321 1.00 0.00 C ATOM 293 O GLU A 18 4.304 -10.258 0.201 1.00 0.00 O ATOM 294 CB GLU A 18 2.960 -12.901 1.489 1.00 0.00 C ATOM 295 CG GLU A 18 2.407 -13.700 2.658 1.00 0.00 C ATOM 296 CD GLU A 18 2.735 -13.089 4.005 1.00 0.00 C ATOM 297 OE1 GLU A 18 3.910 -12.732 4.241 1.00 0.00 O ATOM 298 OE2 GLU A 18 1.818 -12.973 4.842 1.00 0.00 O ATOM 0 H GLU A 18 0.690 -11.923 1.754 1.00 0.00 H new ATOM 0 HA GLU A 18 3.299 -11.015 2.438 1.00 0.00 H new ATOM 0 HB2 GLU A 18 2.510 -13.266 0.566 1.00 0.00 H new ATOM 0 HB3 GLU A 18 4.033 -13.080 1.413 1.00 0.00 H new ATOM 0 HG2 GLU A 18 1.325 -13.780 2.556 1.00 0.00 H new ATOM 0 HG3 GLU A 18 2.806 -14.713 2.619 1.00 0.00 H new ATOM 305 N ILE A 19 2.237 -10.585 -0.632 1.00 0.00 N ATOM 306 CA ILE A 19 2.518 -9.914 -1.893 1.00 0.00 C ATOM 307 C ILE A 19 2.833 -8.444 -1.629 1.00 0.00 C ATOM 308 O ILE A 19 3.747 -7.874 -2.226 1.00 0.00 O ATOM 309 CB ILE A 19 1.327 -10.029 -2.873 1.00 0.00 C ATOM 310 CG1 ILE A 19 1.014 -11.502 -3.177 1.00 0.00 C ATOM 311 CG2 ILE A 19 1.603 -9.267 -4.162 1.00 0.00 C ATOM 312 CD1 ILE A 19 2.205 -12.302 -3.667 1.00 0.00 C ATOM 0 H ILE A 19 1.289 -10.953 -0.553 1.00 0.00 H new ATOM 0 HA ILE A 19 3.378 -10.400 -2.354 1.00 0.00 H new ATOM 0 HB ILE A 19 0.456 -9.582 -2.394 1.00 0.00 H new ATOM 0 HG12 ILE A 19 0.621 -11.972 -2.275 1.00 0.00 H new ATOM 0 HG13 ILE A 19 0.226 -11.547 -3.929 1.00 0.00 H new ATOM 0 HG21 ILE A 19 0.749 -9.365 -4.833 1.00 0.00 H new ATOM 0 HG22 ILE A 19 1.766 -8.214 -3.934 1.00 0.00 H new ATOM 0 HG23 ILE A 19 2.491 -9.676 -4.643 1.00 0.00 H new ATOM 0 HD11 ILE A 19 1.899 -13.330 -3.858 1.00 0.00 H new ATOM 0 HD12 ILE A 19 2.586 -11.860 -4.587 1.00 0.00 H new ATOM 0 HD13 ILE A 19 2.987 -12.292 -2.908 1.00 0.00 H new ATOM 324 N ARG A 20 2.086 -7.849 -0.704 1.00 0.00 N ATOM 325 CA ARG A 20 2.282 -6.452 -0.331 1.00 0.00 C ATOM 326 C ARG A 20 3.671 -6.264 0.272 1.00 0.00 C ATOM 327 O ARG A 20 4.367 -5.294 -0.031 1.00 0.00 O ATOM 328 CB ARG A 20 1.192 -6.017 0.661 1.00 0.00 C ATOM 329 CG ARG A 20 1.365 -4.604 1.195 1.00 0.00 C ATOM 330 CD ARG A 20 0.187 -4.191 2.067 1.00 0.00 C ATOM 331 NE ARG A 20 0.524 -3.084 2.966 1.00 0.00 N ATOM 332 CZ ARG A 20 -0.333 -2.129 3.334 1.00 0.00 C ATOM 333 NH1 ARG A 20 -1.584 -2.149 2.890 1.00 0.00 N ATOM 334 NH2 ARG A 20 0.062 -1.158 4.157 1.00 0.00 N ATOM 0 H ARG A 20 1.335 -8.316 -0.196 1.00 0.00 H new ATOM 0 HA ARG A 20 2.206 -5.827 -1.221 1.00 0.00 H new ATOM 0 HB2 ARG A 20 0.221 -6.093 0.173 1.00 0.00 H new ATOM 0 HB3 ARG A 20 1.182 -6.712 1.500 1.00 0.00 H new ATOM 0 HG2 ARG A 20 2.287 -4.542 1.773 1.00 0.00 H new ATOM 0 HG3 ARG A 20 1.464 -3.908 0.362 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -0.649 -3.899 1.431 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -0.145 -5.046 2.656 1.00 0.00 H new ATOM 0 HE ARG A 20 1.474 -3.040 3.334 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -1.892 -2.895 2.266 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -2.237 -1.418 3.172 1.00 0.00 H new ATOM 0 HH21 ARG A 20 1.020 -1.144 4.506 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -0.594 -0.429 4.437 1.00 0.00 H new ATOM 348 N ALA A 21 4.076 -7.211 1.107 1.00 0.00 N ATOM 349 CA ALA A 21 5.385 -7.164 1.746 1.00 0.00 C ATOM 350 C ALA A 21 6.497 -7.314 0.715 1.00 0.00 C ATOM 351 O ALA A 21 7.470 -6.559 0.718 1.00 0.00 O ATOM 352 CB ALA A 21 5.494 -8.255 2.796 1.00 0.00 C ATOM 0 H ALA A 21 3.515 -8.025 1.359 1.00 0.00 H new ATOM 0 HA ALA A 21 5.495 -6.194 2.230 1.00 0.00 H new ATOM 0 HB1 ALA A 21 6.476 -8.210 3.267 1.00 0.00 H new ATOM 0 HB2 ALA A 21 4.722 -8.111 3.552 1.00 0.00 H new ATOM 0 HB3 ALA A 21 5.362 -9.229 2.324 1.00 0.00 H new ATOM 358 N LYS A 22 6.335 -8.287 -0.176 1.00 0.00 N ATOM 359 CA LYS A 22 7.320 -8.553 -1.217 1.00 0.00 C ATOM 360 C LYS A 22 7.499 -7.338 -2.126 1.00 0.00 C ATOM 361 O LYS A 22 8.619 -7.001 -2.516 1.00 0.00 O ATOM 362 CB LYS A 22 6.905 -9.777 -2.044 1.00 0.00 C ATOM 363 CG LYS A 22 7.946 -10.221 -3.067 1.00 0.00 C ATOM 364 CD LYS A 22 9.248 -10.639 -2.401 1.00 0.00 C ATOM 365 CE LYS A 22 10.289 -11.067 -3.425 1.00 0.00 C ATOM 366 NZ LYS A 22 10.042 -12.440 -3.937 1.00 0.00 N ATOM 0 H LYS A 22 5.526 -8.907 -0.197 1.00 0.00 H new ATOM 0 HA LYS A 22 8.275 -8.760 -0.734 1.00 0.00 H new ATOM 0 HB2 LYS A 22 6.700 -10.606 -1.367 1.00 0.00 H new ATOM 0 HB3 LYS A 22 5.974 -9.552 -2.564 1.00 0.00 H new ATOM 0 HG2 LYS A 22 7.552 -11.054 -3.649 1.00 0.00 H new ATOM 0 HG3 LYS A 22 8.140 -9.407 -3.766 1.00 0.00 H new ATOM 0 HD2 LYS A 22 9.638 -9.810 -1.810 1.00 0.00 H new ATOM 0 HD3 LYS A 22 9.057 -11.460 -1.711 1.00 0.00 H new ATOM 0 HE2 LYS A 22 10.287 -10.364 -4.258 1.00 0.00 H new ATOM 0 HE3 LYS A 22 11.280 -11.022 -2.973 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 10.775 -12.689 -4.631 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 10.070 -13.115 -3.147 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 9.108 -12.478 -4.392 1.00 0.00 H new ATOM 380 N LEU A 23 6.392 -6.678 -2.451 1.00 0.00 N ATOM 381 CA LEU A 23 6.428 -5.499 -3.317 1.00 0.00 C ATOM 382 C LEU A 23 7.175 -4.345 -2.654 1.00 0.00 C ATOM 383 O LEU A 23 7.854 -3.567 -3.324 1.00 0.00 O ATOM 384 CB LEU A 23 5.009 -5.051 -3.697 1.00 0.00 C ATOM 385 CG LEU A 23 4.555 -5.436 -5.108 1.00 0.00 C ATOM 386 CD1 LEU A 23 4.603 -6.944 -5.304 1.00 0.00 C ATOM 387 CD2 LEU A 23 3.151 -4.915 -5.362 1.00 0.00 C ATOM 0 H LEU A 23 5.459 -6.937 -2.130 1.00 0.00 H new ATOM 0 HA LEU A 23 6.963 -5.781 -4.224 1.00 0.00 H new ATOM 0 HB2 LEU A 23 4.307 -5.476 -2.979 1.00 0.00 H new ATOM 0 HB3 LEU A 23 4.949 -3.967 -3.597 1.00 0.00 H new ATOM 0 HG LEU A 23 5.239 -4.981 -5.825 1.00 0.00 H new ATOM 0 HD11 LEU A 23 4.276 -7.190 -6.314 1.00 0.00 H new ATOM 0 HD12 LEU A 23 5.623 -7.298 -5.157 1.00 0.00 H new ATOM 0 HD13 LEU A 23 3.944 -7.426 -4.582 1.00 0.00 H new ATOM 0 HD21 LEU A 23 2.836 -5.193 -6.368 1.00 0.00 H new ATOM 0 HD22 LEU A 23 2.465 -5.348 -4.634 1.00 0.00 H new ATOM 0 HD23 LEU A 23 3.143 -3.829 -5.267 1.00 0.00 H new ATOM 399 N LYS A 24 7.057 -4.242 -1.340 1.00 0.00 N ATOM 400 CA LYS A 24 7.724 -3.178 -0.599 1.00 0.00 C ATOM 401 C LYS A 24 9.197 -3.496 -0.373 1.00 0.00 C ATOM 402 O LYS A 24 10.028 -2.594 -0.246 1.00 0.00 O ATOM 403 CB LYS A 24 7.038 -2.962 0.748 1.00 0.00 C ATOM 404 CG LYS A 24 5.639 -2.372 0.645 1.00 0.00 C ATOM 405 CD LYS A 24 5.674 -0.852 0.676 1.00 0.00 C ATOM 406 CE LYS A 24 4.278 -0.256 0.585 1.00 0.00 C ATOM 407 NZ LYS A 24 3.380 -0.785 1.645 1.00 0.00 N ATOM 0 H LYS A 24 6.507 -4.879 -0.764 1.00 0.00 H new ATOM 0 HA LYS A 24 7.656 -2.268 -1.195 1.00 0.00 H new ATOM 0 HB2 LYS A 24 6.981 -3.916 1.272 1.00 0.00 H new ATOM 0 HB3 LYS A 24 7.656 -2.301 1.356 1.00 0.00 H new ATOM 0 HG2 LYS A 24 5.168 -2.708 -0.279 1.00 0.00 H new ATOM 0 HG3 LYS A 24 5.026 -2.740 1.468 1.00 0.00 H new ATOM 0 HD2 LYS A 24 6.153 -0.518 1.596 1.00 0.00 H new ATOM 0 HD3 LYS A 24 6.281 -0.485 -0.151 1.00 0.00 H new ATOM 0 HE2 LYS A 24 4.340 0.829 0.670 1.00 0.00 H new ATOM 0 HE3 LYS A 24 3.853 -0.475 -0.394 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 2.773 -0.019 2.000 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 2.786 -1.543 1.251 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 3.952 -1.164 2.427 1.00 0.00 H new ATOM 421 N GLU A 25 9.517 -4.778 -0.319 1.00 0.00 N ATOM 422 CA GLU A 25 10.885 -5.207 -0.096 1.00 0.00 C ATOM 423 C GLU A 25 11.696 -5.142 -1.386 1.00 0.00 C ATOM 424 O GLU A 25 12.871 -4.768 -1.374 1.00 0.00 O ATOM 425 CB GLU A 25 10.904 -6.626 0.473 1.00 0.00 C ATOM 426 CG GLU A 25 12.212 -6.993 1.151 1.00 0.00 C ATOM 427 CD GLU A 25 12.144 -8.335 1.847 1.00 0.00 C ATOM 428 OE1 GLU A 25 12.321 -9.365 1.173 1.00 0.00 O ATOM 429 OE2 GLU A 25 11.922 -8.362 3.077 1.00 0.00 O ATOM 0 H GLU A 25 8.847 -5.539 -0.427 1.00 0.00 H new ATOM 0 HA GLU A 25 11.343 -4.529 0.625 1.00 0.00 H new ATOM 0 HB2 GLU A 25 10.091 -6.731 1.191 1.00 0.00 H new ATOM 0 HB3 GLU A 25 10.711 -7.334 -0.333 1.00 0.00 H new ATOM 0 HG2 GLU A 25 13.010 -7.012 0.409 1.00 0.00 H new ATOM 0 HG3 GLU A 25 12.470 -6.223 1.878 1.00 0.00 H new ATOM 436 N TYR A 26 11.068 -5.500 -2.497 1.00 0.00 N ATOM 437 CA TYR A 26 11.747 -5.489 -3.786 1.00 0.00 C ATOM 438 C TYR A 26 11.654 -4.123 -4.461 1.00 0.00 C ATOM 439 O TYR A 26 12.598 -3.686 -5.119 1.00 0.00 O ATOM 440 CB TYR A 26 11.162 -6.564 -4.703 1.00 0.00 C ATOM 441 CG TYR A 26 12.185 -7.205 -5.615 1.00 0.00 C ATOM 442 CD1 TYR A 26 12.552 -6.605 -6.814 1.00 0.00 C ATOM 443 CD2 TYR A 26 12.786 -8.409 -5.274 1.00 0.00 C ATOM 444 CE1 TYR A 26 13.487 -7.188 -7.646 1.00 0.00 C ATOM 445 CE2 TYR A 26 13.721 -8.997 -6.101 1.00 0.00 C ATOM 446 CZ TYR A 26 14.066 -8.383 -7.284 1.00 0.00 C ATOM 447 OH TYR A 26 14.997 -8.970 -8.106 1.00 0.00 O ATOM 0 H TYR A 26 10.094 -5.800 -2.533 1.00 0.00 H new ATOM 0 HA TYR A 26 12.800 -5.703 -3.604 1.00 0.00 H new ATOM 0 HB2 TYR A 26 10.697 -7.338 -4.092 1.00 0.00 H new ATOM 0 HB3 TYR A 26 10.373 -6.121 -5.311 1.00 0.00 H new ATOM 0 HD1 TYR A 26 12.098 -5.667 -7.099 1.00 0.00 H new ATOM 0 HD2 TYR A 26 12.517 -8.893 -4.347 1.00 0.00 H new ATOM 0 HE1 TYR A 26 13.762 -6.710 -8.574 1.00 0.00 H new ATOM 0 HE2 TYR A 26 14.180 -9.934 -5.822 1.00 0.00 H new ATOM 0 HH TYR A 26 15.308 -9.807 -7.703 1.00 0.00 H new ATOM 457 N GLY A 27 10.529 -3.445 -4.282 1.00 0.00 N ATOM 458 CA GLY A 27 10.347 -2.152 -4.908 1.00 0.00 C ATOM 459 C GLY A 27 10.887 -1.016 -4.068 1.00 0.00 C ATOM 460 O GLY A 27 12.040 -0.610 -4.231 1.00 0.00 O ATOM 0 H GLY A 27 9.743 -3.766 -3.717 1.00 0.00 H new ATOM 0 HA2 GLY A 27 10.844 -2.149 -5.878 1.00 0.00 H new ATOM 0 HA3 GLY A 27 9.285 -1.989 -5.093 1.00 0.00 H new ATOM 464 N ARG A 28 10.041 -0.502 -3.176 1.00 0.00 N ATOM 465 CA ARG A 28 10.399 0.600 -2.278 1.00 0.00 C ATOM 466 C ARG A 28 10.707 1.884 -3.056 1.00 0.00 C ATOM 467 O ARG A 28 11.355 2.798 -2.546 1.00 0.00 O ATOM 468 CB ARG A 28 11.583 0.210 -1.387 1.00 0.00 C ATOM 469 CG ARG A 28 11.633 0.977 -0.076 1.00 0.00 C ATOM 470 CD ARG A 28 12.497 0.265 0.950 1.00 0.00 C ATOM 471 NE ARG A 28 11.893 -0.995 1.398 1.00 0.00 N ATOM 472 CZ ARG A 28 12.062 -1.514 2.617 1.00 0.00 C ATOM 473 NH1 ARG A 28 12.805 -0.876 3.517 1.00 0.00 N ATOM 474 NH2 ARG A 28 11.484 -2.665 2.942 1.00 0.00 N ATOM 0 H ARG A 28 9.086 -0.837 -3.054 1.00 0.00 H new ATOM 0 HA ARG A 28 9.537 0.799 -1.641 1.00 0.00 H new ATOM 0 HB2 ARG A 28 11.530 -0.857 -1.173 1.00 0.00 H new ATOM 0 HB3 ARG A 28 12.511 0.380 -1.934 1.00 0.00 H new ATOM 0 HG2 ARG A 28 12.026 1.978 -0.253 1.00 0.00 H new ATOM 0 HG3 ARG A 28 10.623 1.096 0.316 1.00 0.00 H new ATOM 0 HD2 ARG A 28 13.478 0.064 0.521 1.00 0.00 H new ATOM 0 HD3 ARG A 28 12.652 0.918 1.809 1.00 0.00 H new ATOM 0 HE ARG A 28 11.308 -1.506 0.737 1.00 0.00 H new ATOM 0 HH11 ARG A 28 13.247 0.011 3.277 1.00 0.00 H new ATOM 0 HH12 ARG A 28 12.933 -1.274 4.447 1.00 0.00 H new ATOM 0 HH21 ARG A 28 10.908 -3.157 2.259 1.00 0.00 H new ATOM 0 HH22 ARG A 28 11.616 -3.057 3.874 1.00 0.00 H new ATOM 488 N THR A 29 10.214 1.955 -4.285 1.00 0.00 N ATOM 489 CA THR A 29 10.425 3.116 -5.135 1.00 0.00 C ATOM 490 C THR A 29 9.584 4.301 -4.664 1.00 0.00 C ATOM 491 O THR A 29 8.356 4.263 -4.753 1.00 0.00 O ATOM 492 CB THR A 29 10.058 2.783 -6.591 1.00 0.00 C ATOM 493 OG1 THR A 29 10.298 1.391 -6.839 1.00 0.00 O ATOM 494 CG2 THR A 29 10.873 3.625 -7.564 1.00 0.00 C ATOM 0 H THR A 29 9.661 1.215 -4.717 1.00 0.00 H new ATOM 0 HA THR A 29 11.479 3.386 -5.074 1.00 0.00 H new ATOM 0 HB THR A 29 9.002 3.009 -6.742 1.00 0.00 H new ATOM 0 HG1 THR A 29 10.062 1.179 -7.766 1.00 0.00 H new ATOM 0 HG21 THR A 29 10.595 3.371 -8.587 1.00 0.00 H new ATOM 0 HG22 THR A 29 10.674 4.682 -7.386 1.00 0.00 H new ATOM 0 HG23 THR A 29 11.935 3.426 -7.417 1.00 0.00 H new ATOM 502 N PHE A 30 10.253 5.339 -4.152 1.00 0.00 N ATOM 503 CA PHE A 30 9.578 6.543 -3.660 1.00 0.00 C ATOM 504 C PHE A 30 8.580 6.190 -2.559 1.00 0.00 C ATOM 505 O PHE A 30 7.397 6.515 -2.642 1.00 0.00 O ATOM 506 CB PHE A 30 8.862 7.284 -4.797 1.00 0.00 C ATOM 507 CG PHE A 30 9.789 8.011 -5.729 1.00 0.00 C ATOM 508 CD1 PHE A 30 10.511 9.113 -5.294 1.00 0.00 C ATOM 509 CD2 PHE A 30 9.937 7.593 -7.042 1.00 0.00 C ATOM 510 CE1 PHE A 30 11.361 9.784 -6.152 1.00 0.00 C ATOM 511 CE2 PHE A 30 10.784 8.262 -7.903 1.00 0.00 C ATOM 512 CZ PHE A 30 11.498 9.358 -7.457 1.00 0.00 C ATOM 0 H PHE A 30 11.269 5.368 -4.067 1.00 0.00 H new ATOM 0 HA PHE A 30 10.342 7.203 -3.248 1.00 0.00 H new ATOM 0 HB2 PHE A 30 8.274 6.568 -5.371 1.00 0.00 H new ATOM 0 HB3 PHE A 30 8.161 7.999 -4.367 1.00 0.00 H new ATOM 0 HD1 PHE A 30 10.407 9.450 -4.273 1.00 0.00 H new ATOM 0 HD2 PHE A 30 9.384 6.735 -7.395 1.00 0.00 H new ATOM 0 HE1 PHE A 30 11.917 10.641 -5.802 1.00 0.00 H new ATOM 0 HE2 PHE A 30 10.889 7.929 -8.925 1.00 0.00 H new ATOM 0 HZ PHE A 30 12.162 9.880 -8.129 1.00 0.00 H new ATOM 522 N GLN A 31 9.067 5.517 -1.530 1.00 0.00 N ATOM 523 CA GLN A 31 8.221 5.116 -0.412 1.00 0.00 C ATOM 524 C GLN A 31 8.155 6.216 0.638 1.00 0.00 C ATOM 525 O GLN A 31 7.312 6.185 1.532 1.00 0.00 O ATOM 526 CB GLN A 31 8.733 3.811 0.207 1.00 0.00 C ATOM 527 CG GLN A 31 7.711 2.680 0.195 1.00 0.00 C ATOM 528 CD GLN A 31 7.495 2.071 -1.184 1.00 0.00 C ATOM 529 OE1 GLN A 31 7.319 0.864 -1.314 1.00 0.00 O ATOM 530 NE2 GLN A 31 7.492 2.893 -2.223 1.00 0.00 N ATOM 0 H GLN A 31 10.044 5.236 -1.443 1.00 0.00 H new ATOM 0 HA GLN A 31 7.213 4.947 -0.791 1.00 0.00 H new ATOM 0 HB2 GLN A 31 9.623 3.489 -0.333 1.00 0.00 H new ATOM 0 HB3 GLN A 31 9.036 4.003 1.236 1.00 0.00 H new ATOM 0 HG2 GLN A 31 8.037 1.899 0.881 1.00 0.00 H new ATOM 0 HG3 GLN A 31 6.759 3.057 0.570 1.00 0.00 H new ATOM 0 HE21 GLN A 31 7.641 3.892 -2.083 1.00 0.00 H new ATOM 0 HE22 GLN A 31 7.340 2.527 -3.163 1.00 0.00 H new ATOM 539 N TYR A 32 9.035 7.201 0.512 1.00 0.00 N ATOM 540 CA TYR A 32 9.069 8.319 1.446 1.00 0.00 C ATOM 541 C TYR A 32 7.765 9.112 1.384 1.00 0.00 C ATOM 542 O TYR A 32 7.221 9.519 2.410 1.00 0.00 O ATOM 543 CB TYR A 32 10.262 9.231 1.142 1.00 0.00 C ATOM 544 CG TYR A 32 11.593 8.631 1.536 1.00 0.00 C ATOM 545 CD1 TYR A 32 12.022 8.670 2.856 1.00 0.00 C ATOM 546 CD2 TYR A 32 12.414 8.021 0.596 1.00 0.00 C ATOM 547 CE1 TYR A 32 13.231 8.120 3.229 1.00 0.00 C ATOM 548 CE2 TYR A 32 13.627 7.468 0.961 1.00 0.00 C ATOM 549 CZ TYR A 32 14.029 7.520 2.279 1.00 0.00 C ATOM 550 OH TYR A 32 15.233 6.968 2.655 1.00 0.00 O ATOM 0 H TYR A 32 9.735 7.248 -0.228 1.00 0.00 H new ATOM 0 HA TYR A 32 9.182 7.921 2.454 1.00 0.00 H new ATOM 0 HB2 TYR A 32 10.275 9.456 0.076 1.00 0.00 H new ATOM 0 HB3 TYR A 32 10.129 10.177 1.666 1.00 0.00 H new ATOM 0 HD1 TYR A 32 11.399 9.139 3.603 1.00 0.00 H new ATOM 0 HD2 TYR A 32 12.100 7.978 -0.436 1.00 0.00 H new ATOM 0 HE1 TYR A 32 13.550 8.159 4.260 1.00 0.00 H new ATOM 0 HE2 TYR A 32 14.256 6.998 0.219 1.00 0.00 H new ATOM 0 HH TYR A 32 15.676 6.583 1.870 1.00 0.00 H new ATOM 560 N VAL A 33 7.244 9.287 0.176 1.00 0.00 N ATOM 561 CA VAL A 33 6.003 10.023 -0.020 1.00 0.00 C ATOM 562 C VAL A 33 4.797 9.168 0.349 1.00 0.00 C ATOM 563 O VAL A 33 3.667 9.653 0.394 1.00 0.00 O ATOM 564 CB VAL A 33 5.852 10.514 -1.474 1.00 0.00 C ATOM 565 CG1 VAL A 33 6.891 11.577 -1.782 1.00 0.00 C ATOM 566 CG2 VAL A 33 5.954 9.354 -2.458 1.00 0.00 C ATOM 0 H VAL A 33 7.662 8.929 -0.683 1.00 0.00 H new ATOM 0 HA VAL A 33 6.046 10.892 0.637 1.00 0.00 H new ATOM 0 HB VAL A 33 4.862 10.956 -1.584 1.00 0.00 H new ATOM 0 HG11 VAL A 33 6.772 11.914 -2.812 1.00 0.00 H new ATOM 0 HG12 VAL A 33 6.759 12.422 -1.106 1.00 0.00 H new ATOM 0 HG13 VAL A 33 7.889 11.159 -1.650 1.00 0.00 H new ATOM 0 HG21 VAL A 33 5.844 9.729 -3.475 1.00 0.00 H new ATOM 0 HG22 VAL A 33 6.926 8.872 -2.352 1.00 0.00 H new ATOM 0 HG23 VAL A 33 5.165 8.631 -2.251 1.00 0.00 H new ATOM 576 N LYS A 34 5.043 7.889 0.607 1.00 0.00 N ATOM 577 CA LYS A 34 3.981 6.966 0.975 1.00 0.00 C ATOM 578 C LYS A 34 3.785 6.979 2.488 1.00 0.00 C ATOM 579 O LYS A 34 2.726 6.614 2.995 1.00 0.00 O ATOM 580 CB LYS A 34 4.305 5.547 0.483 1.00 0.00 C ATOM 581 CG LYS A 34 3.211 4.527 0.773 1.00 0.00 C ATOM 582 CD LYS A 34 1.927 4.847 0.021 1.00 0.00 C ATOM 583 CE LYS A 34 0.719 4.210 0.690 1.00 0.00 C ATOM 584 NZ LYS A 34 -0.553 4.560 0.003 1.00 0.00 N ATOM 0 H LYS A 34 5.972 7.469 0.567 1.00 0.00 H new ATOM 0 HA LYS A 34 3.055 7.286 0.498 1.00 0.00 H new ATOM 0 HB2 LYS A 34 4.483 5.578 -0.592 1.00 0.00 H new ATOM 0 HB3 LYS A 34 5.232 5.214 0.950 1.00 0.00 H new ATOM 0 HG2 LYS A 34 3.558 3.532 0.493 1.00 0.00 H new ATOM 0 HG3 LYS A 34 3.009 4.505 1.844 1.00 0.00 H new ATOM 0 HD2 LYS A 34 1.791 5.927 -0.026 1.00 0.00 H new ATOM 0 HD3 LYS A 34 2.006 4.490 -1.006 1.00 0.00 H new ATOM 0 HE2 LYS A 34 0.839 3.127 0.698 1.00 0.00 H new ATOM 0 HE3 LYS A 34 0.669 4.533 1.730 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -1.349 4.104 0.493 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -0.683 5.592 0.017 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -0.518 4.229 -0.982 1.00 0.00 H new ATOM 598 N ASP A 35 4.827 7.379 3.204 1.00 0.00 N ATOM 599 CA ASP A 35 4.766 7.460 4.659 1.00 0.00 C ATOM 600 C ASP A 35 4.488 8.895 5.099 1.00 0.00 C ATOM 601 O ASP A 35 4.008 9.137 6.206 1.00 0.00 O ATOM 602 CB ASP A 35 6.070 6.964 5.286 1.00 0.00 C ATOM 603 CG ASP A 35 6.027 6.972 6.802 1.00 0.00 C ATOM 604 OD1 ASP A 35 5.056 6.439 7.384 1.00 0.00 O ATOM 605 OD2 ASP A 35 6.971 7.505 7.423 1.00 0.00 O ATOM 0 H ASP A 35 5.724 7.652 2.803 1.00 0.00 H new ATOM 0 HA ASP A 35 3.953 6.820 5.001 1.00 0.00 H new ATOM 0 HB2 ASP A 35 6.275 5.952 4.937 1.00 0.00 H new ATOM 0 HB3 ASP A 35 6.894 7.591 4.946 1.00 0.00 H new ATOM 610 N TRP A 36 4.795 9.845 4.225 1.00 0.00 N ATOM 611 CA TRP A 36 4.571 11.250 4.516 1.00 0.00 C ATOM 612 C TRP A 36 3.116 11.620 4.247 1.00 0.00 C ATOM 613 O TRP A 36 2.698 11.726 3.092 1.00 0.00 O ATOM 614 CB TRP A 36 5.501 12.119 3.668 1.00 0.00 C ATOM 615 CG TRP A 36 5.622 13.527 4.161 1.00 0.00 C ATOM 616 CD1 TRP A 36 5.216 14.658 3.518 1.00 0.00 C ATOM 617 CD2 TRP A 36 6.194 13.954 5.401 1.00 0.00 C ATOM 618 NE1 TRP A 36 5.500 15.763 4.282 1.00 0.00 N ATOM 619 CE2 TRP A 36 6.102 15.356 5.443 1.00 0.00 C ATOM 620 CE3 TRP A 36 6.778 13.284 6.478 1.00 0.00 C ATOM 621 CZ2 TRP A 36 6.565 16.102 6.521 1.00 0.00 C ATOM 622 CZ3 TRP A 36 7.241 14.024 7.549 1.00 0.00 C ATOM 623 CH2 TRP A 36 7.134 15.420 7.563 1.00 0.00 C ATOM 0 H TRP A 36 5.201 9.664 3.307 1.00 0.00 H new ATOM 0 HA TRP A 36 4.788 11.427 5.569 1.00 0.00 H new ATOM 0 HB2 TRP A 36 6.491 11.664 3.648 1.00 0.00 H new ATOM 0 HB3 TRP A 36 5.135 12.133 2.641 1.00 0.00 H new ATOM 0 HD1 TRP A 36 4.740 14.682 2.549 1.00 0.00 H new ATOM 0 HE1 TRP A 36 5.296 16.729 4.027 1.00 0.00 H new ATOM 0 HE3 TRP A 36 6.866 12.208 6.474 1.00 0.00 H new ATOM 0 HZ2 TRP A 36 6.479 17.178 6.536 1.00 0.00 H new ATOM 0 HZ3 TRP A 36 7.693 13.517 8.389 1.00 0.00 H new ATOM 0 HH2 TRP A 36 7.508 15.970 8.414 1.00 0.00 H new ATOM 634 N ILE A 37 2.358 11.811 5.325 1.00 0.00 N ATOM 635 CA ILE A 37 0.939 12.162 5.244 1.00 0.00 C ATOM 636 C ILE A 37 0.178 11.143 4.394 1.00 0.00 C ATOM 637 O ILE A 37 -0.357 11.462 3.331 1.00 0.00 O ATOM 638 CB ILE A 37 0.722 13.591 4.687 1.00 0.00 C ATOM 639 CG1 ILE A 37 1.684 14.579 5.357 1.00 0.00 C ATOM 640 CG2 ILE A 37 -0.722 14.035 4.901 1.00 0.00 C ATOM 641 CD1 ILE A 37 1.658 15.962 4.742 1.00 0.00 C ATOM 0 H ILE A 37 2.709 11.727 6.279 1.00 0.00 H new ATOM 0 HA ILE A 37 0.547 12.142 6.261 1.00 0.00 H new ATOM 0 HB ILE A 37 0.926 13.576 3.616 1.00 0.00 H new ATOM 0 HG12 ILE A 37 1.434 14.656 6.415 1.00 0.00 H new ATOM 0 HG13 ILE A 37 2.698 14.183 5.298 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -0.856 15.041 4.504 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -1.394 13.349 4.385 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -0.949 14.033 5.967 1.00 0.00 H new ATOM 0 HD11 ILE A 37 2.363 16.607 5.267 1.00 0.00 H new ATOM 0 HD12 ILE A 37 1.938 15.898 3.691 1.00 0.00 H new ATOM 0 HD13 ILE A 37 0.654 16.378 4.825 1.00 0.00 H new ATOM 653 N SER A 38 0.149 9.907 4.867 1.00 0.00 N ATOM 654 CA SER A 38 -0.535 8.836 4.164 1.00 0.00 C ATOM 655 C SER A 38 -2.021 8.834 4.510 1.00 0.00 C ATOM 656 O SER A 38 -2.493 8.011 5.298 1.00 0.00 O ATOM 657 CB SER A 38 0.102 7.492 4.515 1.00 0.00 C ATOM 658 OG SER A 38 0.816 7.570 5.740 1.00 0.00 O ATOM 0 H SER A 38 0.594 9.621 5.739 1.00 0.00 H new ATOM 0 HA SER A 38 -0.437 9.000 3.091 1.00 0.00 H new ATOM 0 HB2 SER A 38 -0.671 6.728 4.589 1.00 0.00 H new ATOM 0 HB3 SER A 38 0.777 7.186 3.716 1.00 0.00 H new ATOM 0 HG SER A 38 1.213 6.697 5.944 1.00 0.00 H new ATOM 664 N LYS A 39 -2.747 9.780 3.935 1.00 0.00 N ATOM 665 CA LYS A 39 -4.175 9.898 4.174 1.00 0.00 C ATOM 666 C LYS A 39 -4.952 9.737 2.875 1.00 0.00 C ATOM 667 O LYS A 39 -4.979 10.642 2.041 1.00 0.00 O ATOM 668 CB LYS A 39 -4.500 11.248 4.818 1.00 0.00 C ATOM 669 CG LYS A 39 -4.108 11.337 6.284 1.00 0.00 C ATOM 670 CD LYS A 39 -4.644 12.605 6.928 1.00 0.00 C ATOM 671 CE LYS A 39 -4.497 12.563 8.438 1.00 0.00 C ATOM 672 NZ LYS A 39 -5.347 13.584 9.099 1.00 0.00 N ATOM 0 H LYS A 39 -2.368 10.480 3.297 1.00 0.00 H new ATOM 0 HA LYS A 39 -4.473 9.103 4.857 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -3.988 12.036 4.266 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -5.570 11.437 4.725 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -4.491 10.467 6.817 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -3.022 11.313 6.373 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -4.110 13.469 6.533 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -5.695 12.732 6.666 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -4.768 11.572 8.803 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -3.454 12.728 8.707 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -5.221 13.526 10.130 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -5.072 14.531 8.769 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -6.345 13.411 8.862 1.00 0.00 H new ATOM 686 N PRO A 40 -5.552 8.558 2.662 1.00 0.00 N ATOM 687 CA PRO A 40 -6.343 8.275 1.470 1.00 0.00 C ATOM 688 C PRO A 40 -7.734 8.907 1.556 1.00 0.00 C ATOM 689 O PRO A 40 -7.926 10.006 0.994 1.00 0.00 O ATOM 690 CB PRO A 40 -6.445 6.737 1.451 1.00 0.00 C ATOM 691 CG PRO A 40 -5.590 6.253 2.580 1.00 0.00 C ATOM 692 CD PRO A 40 -5.503 7.394 3.549 1.00 0.00 C ATOM 693 OXT PRO A 40 -8.627 8.307 2.188 1.00 0.00 O ATOM 0 HA PRO A 40 -5.889 8.684 0.567 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -7.478 6.413 1.577 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -6.099 6.335 0.499 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -6.027 5.373 3.051 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -4.600 5.966 2.225 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -6.330 7.389 4.260 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -4.582 7.364 4.131 1.00 0.00 H new TER 701 PRO A 40