USER MOD reduce.3.24.130724 H: found=0, std=0, add=312, rem=0, adj=23 USER MOD reduce.3.24.130724 removed 315 hydrogens (28 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 NoAdj-H: A 44 NAG H5 : A 44 NAG C5 : A 44 NAG C4 :(H bumps) USER MOD Single : A 1 LYS N :NH3+ 155:sc=-0.00833 (180deg=-0.56) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 110:sc= 0.891 USER MOD Single : A 11 MET CE :methyl -179:sc= 0 (180deg=-0.00257) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0.0422 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 MET CE :methyl -158:sc= 0 (180deg=-0.178) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 91:sc= 0.0774 USER MOD Single : A 27 HIS : no HE2:sc= -0.0023 X(o=-0.0023,f=-0.082) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 34 HIS : no HD1:sc=-0.00731 X(o=-0.0073,f=-0.13) USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 41 TYR OH : rot 180:sc= 0 USER MOD Single : A 42 HIS : no HD1:sc= -0.452 X(o=-0.45,f=-0.24) USER MOD Single : A 44 NAG O3 : rot 69:sc= 0.246 USER MOD Single : A 44 NAG O4 : rot 180:sc= -1.46 USER MOD Single : A 44 NAG O6 : rot -84:sc= 0.163 USER MOD Single : A 45 NAG O3 : rot 21:sc= 0.496 USER MOD Single : A 45 NAG O4 : rot 32:sc= 0.00847 USER MOD Single : A 45 NAG O6 : rot 180:sc= -0.0326 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -5.505 -17.316 2.894 1.00 7.40 N ATOM 2 CA LYS A 1 -4.859 -16.656 1.729 1.00 6.96 C ATOM 3 C LYS A 1 -5.606 -15.386 1.330 1.00 6.11 C ATOM 4 O LYS A 1 -6.359 -15.379 0.355 1.00 5.55 O ATOM 5 CB LYS A 1 -4.834 -17.645 0.562 1.00 7.04 C ATOM 6 CG LYS A 1 -6.131 -18.418 0.390 1.00 7.45 C ATOM 7 CD LYS A 1 -6.324 -18.869 -1.048 1.00 7.94 C ATOM 8 CE LYS A 1 -6.876 -17.749 -1.915 1.00 8.34 C ATOM 9 NZ LYS A 1 -7.725 -18.269 -3.021 1.00 8.83 N ATOM 0 H1 LYS A 1 -5.278 -18.331 2.888 1.00 7.40 H new ATOM 0 H2 LYS A 1 -5.154 -16.888 3.774 1.00 7.40 H new ATOM 0 H3 LYS A 1 -6.536 -17.192 2.836 1.00 7.40 H new ATOM 0 HA LYS A 1 -3.843 -16.367 1.998 1.00 6.96 H new ATOM 0 HB2 LYS A 1 -4.620 -17.102 -0.359 1.00 7.04 H new ATOM 0 HB3 LYS A 1 -4.017 -18.351 0.713 1.00 7.04 H new ATOM 0 HG2 LYS A 1 -6.128 -19.287 1.048 1.00 7.45 H new ATOM 0 HG3 LYS A 1 -6.971 -17.793 0.692 1.00 7.45 H new ATOM 0 HD2 LYS A 1 -5.372 -19.209 -1.454 1.00 7.94 H new ATOM 0 HD3 LYS A 1 -7.004 -19.720 -1.075 1.00 7.94 H new ATOM 0 HE2 LYS A 1 -7.461 -17.067 -1.298 1.00 8.34 H new ATOM 0 HE3 LYS A 1 -6.050 -17.172 -2.332 1.00 8.34 H new ATOM 0 HZ1 LYS A 1 -8.082 -17.474 -3.588 1.00 8.83 H new ATOM 0 HZ2 LYS A 1 -7.160 -18.900 -3.625 1.00 8.83 H new ATOM 0 HZ3 LYS A 1 -8.527 -18.798 -2.623 1.00 8.83 H new ATOM 25 N PRO A 2 -5.408 -14.289 2.082 1.00 6.13 N ATOM 26 CA PRO A 2 -6.070 -13.010 1.802 1.00 5.47 C ATOM 27 C PRO A 2 -5.521 -12.336 0.548 1.00 4.69 C ATOM 28 O PRO A 2 -4.368 -12.547 0.172 1.00 4.93 O ATOM 29 CB PRO A 2 -5.754 -12.169 3.041 1.00 5.96 C ATOM 30 CG PRO A 2 -4.484 -12.739 3.572 1.00 6.83 C ATOM 31 CD PRO A 2 -4.529 -14.211 3.264 1.00 6.96 C ATOM 0 HA PRO A 2 -7.136 -13.135 1.615 1.00 5.47 H new ATOM 0 HB2 PRO A 2 -5.639 -11.116 2.786 1.00 5.96 H new ATOM 0 HB3 PRO A 2 -6.555 -12.233 3.778 1.00 5.96 H new ATOM 0 HG2 PRO A 2 -3.619 -12.269 3.104 1.00 6.83 H new ATOM 0 HG3 PRO A 2 -4.398 -12.567 4.645 1.00 6.83 H new ATOM 0 HD2 PRO A 2 -3.536 -14.607 3.052 1.00 6.96 H new ATOM 0 HD3 PRO A 2 -4.929 -14.784 4.100 1.00 6.96 H new ATOM 39 N ALA A 3 -6.355 -11.523 -0.095 1.00 4.04 N ATOM 40 CA ALA A 3 -5.951 -10.820 -1.306 1.00 3.43 C ATOM 41 C ALA A 3 -7.047 -9.876 -1.791 1.00 3.08 C ATOM 42 O ALA A 3 -7.284 -9.752 -2.993 1.00 3.14 O ATOM 43 CB ALA A 3 -5.591 -11.816 -2.398 1.00 3.37 C ATOM 0 H ALA A 3 -7.312 -11.336 0.203 1.00 4.04 H new ATOM 0 HA ALA A 3 -5.072 -10.220 -1.069 1.00 3.43 H new ATOM 0 HB1 ALA A 3 -5.291 -11.278 -3.297 1.00 3.37 H new ATOM 0 HB2 ALA A 3 -4.767 -12.445 -2.060 1.00 3.37 H new ATOM 0 HB3 ALA A 3 -6.456 -12.440 -2.621 1.00 3.37 H new ATOM 49 N TRP A 4 -7.713 -9.213 -0.851 1.00 3.05 N ATOM 50 CA TRP A 4 -8.782 -8.283 -1.186 1.00 2.95 C ATOM 51 C TRP A 4 -8.294 -6.838 -1.100 1.00 2.18 C ATOM 52 O TRP A 4 -9.076 -5.920 -0.849 1.00 2.12 O ATOM 53 CB TRP A 4 -9.977 -8.496 -0.259 1.00 3.69 C ATOM 54 CG TRP A 4 -9.601 -8.667 1.177 1.00 4.16 C ATOM 55 CD1 TRP A 4 -9.175 -9.811 1.780 1.00 4.88 C ATOM 56 CD2 TRP A 4 -9.624 -7.660 2.192 1.00 4.39 C ATOM 57 NE1 TRP A 4 -8.927 -9.579 3.113 1.00 5.49 N ATOM 58 CE2 TRP A 4 -9.196 -8.264 3.389 1.00 5.30 C ATOM 59 CE3 TRP A 4 -9.963 -6.306 2.201 1.00 4.21 C ATOM 60 CZ2 TRP A 4 -9.100 -7.557 4.585 1.00 6.06 C ATOM 61 CZ3 TRP A 4 -9.868 -5.605 3.389 1.00 5.05 C ATOM 62 CH2 TRP A 4 -9.439 -6.231 4.566 1.00 5.96 C ATOM 0 H TRP A 4 -7.530 -9.303 0.148 1.00 3.05 H new ATOM 0 HA TRP A 4 -9.094 -8.476 -2.213 1.00 2.95 H new ATOM 0 HB2 TRP A 4 -10.652 -7.645 -0.350 1.00 3.69 H new ATOM 0 HB3 TRP A 4 -10.528 -9.377 -0.588 1.00 3.69 H new ATOM 0 HD1 TRP A 4 -9.050 -10.762 1.284 1.00 4.88 H new ATOM 0 HE1 TRP A 4 -8.597 -10.272 3.785 1.00 5.49 H new ATOM 0 HE3 TRP A 4 -10.293 -5.815 1.297 1.00 4.21 H new ATOM 0 HZ2 TRP A 4 -8.770 -8.037 5.494 1.00 6.06 H new ATOM 0 HZ3 TRP A 4 -10.129 -4.557 3.410 1.00 5.05 H new ATOM 0 HH2 TRP A 4 -9.374 -5.656 5.478 1.00 5.96 H new ATOM 73 N CYS A 5 -6.997 -6.646 -1.317 1.00 1.69 N ATOM 74 CA CYS A 5 -6.400 -5.316 -1.272 1.00 1.14 C ATOM 75 C CYS A 5 -7.011 -4.415 -2.340 1.00 0.86 C ATOM 76 O CYS A 5 -7.629 -3.393 -2.032 1.00 0.68 O ATOM 77 CB CYS A 5 -4.885 -5.406 -1.471 1.00 1.09 C ATOM 78 SG CYS A 5 -4.089 -6.768 -0.557 1.00 1.14 S ATOM 0 H CYS A 5 -6.338 -7.396 -1.526 1.00 1.69 H new ATOM 0 HA CYS A 5 -6.605 -4.884 -0.292 1.00 1.14 H new ATOM 0 HB2 CYS A 5 -4.676 -5.526 -2.534 1.00 1.09 H new ATOM 0 HB3 CYS A 5 -4.433 -4.463 -1.162 1.00 1.09 H new ATOM 83 N TRP A 6 -6.841 -4.804 -3.600 1.00 0.95 N ATOM 84 CA TRP A 6 -7.382 -4.037 -4.715 1.00 0.86 C ATOM 85 C TRP A 6 -8.843 -3.687 -4.470 1.00 0.57 C ATOM 86 O TRP A 6 -9.307 -2.611 -4.847 1.00 0.56 O ATOM 87 CB TRP A 6 -7.242 -4.818 -6.015 1.00 1.11 C ATOM 88 CG TRP A 6 -7.788 -6.200 -5.915 1.00 1.53 C ATOM 89 CD1 TRP A 6 -7.077 -7.341 -5.729 1.00 2.18 C ATOM 90 CD2 TRP A 6 -9.160 -6.579 -5.982 1.00 2.18 C ATOM 91 NE1 TRP A 6 -7.927 -8.423 -5.687 1.00 3.07 N ATOM 92 CE2 TRP A 6 -9.215 -7.977 -5.840 1.00 3.13 C ATOM 93 CE3 TRP A 6 -10.347 -5.867 -6.154 1.00 2.38 C ATOM 94 CZ2 TRP A 6 -10.417 -8.679 -5.865 1.00 4.11 C ATOM 95 CZ3 TRP A 6 -11.541 -6.563 -6.176 1.00 3.40 C ATOM 96 CH2 TRP A 6 -11.569 -7.957 -6.033 1.00 4.20 C ATOM 0 H TRP A 6 -6.333 -5.645 -3.873 1.00 0.95 H new ATOM 0 HA TRP A 6 -6.813 -3.111 -4.798 1.00 0.86 H new ATOM 0 HB2 TRP A 6 -7.759 -4.284 -6.813 1.00 1.11 H new ATOM 0 HB3 TRP A 6 -6.189 -4.867 -6.294 1.00 1.11 H new ATOM 0 HD1 TRP A 6 -6.003 -7.392 -5.629 1.00 2.18 H new ATOM 0 HE1 TRP A 6 -7.646 -9.395 -5.563 1.00 3.07 H new ATOM 0 HE3 TRP A 6 -10.333 -4.793 -6.268 1.00 2.38 H new ATOM 0 HZ2 TRP A 6 -10.440 -9.753 -5.756 1.00 4.11 H new ATOM 0 HZ3 TRP A 6 -12.468 -6.024 -6.306 1.00 3.40 H new ATOM 0 HH2 TRP A 6 -12.518 -8.472 -6.056 1.00 4.20 H new ATOM 107 N TYR A 7 -9.560 -4.599 -3.818 1.00 0.53 N ATOM 108 CA TYR A 7 -10.967 -4.382 -3.503 1.00 0.52 C ATOM 109 C TYR A 7 -11.134 -3.061 -2.771 1.00 0.46 C ATOM 110 O TYR A 7 -11.861 -2.174 -3.217 1.00 0.63 O ATOM 111 CB TYR A 7 -11.500 -5.521 -2.636 1.00 0.77 C ATOM 112 CG TYR A 7 -12.635 -6.286 -3.270 1.00 1.25 C ATOM 113 CD1 TYR A 7 -13.665 -5.627 -3.931 1.00 1.59 C ATOM 114 CD2 TYR A 7 -12.676 -7.667 -3.206 1.00 2.15 C ATOM 115 CE1 TYR A 7 -14.704 -6.330 -4.510 1.00 2.18 C ATOM 116 CE2 TYR A 7 -13.710 -8.380 -3.780 1.00 2.81 C ATOM 117 CZ TYR A 7 -14.723 -7.706 -4.433 1.00 2.65 C ATOM 118 OH TYR A 7 -15.756 -8.411 -5.006 1.00 3.39 O ATOM 0 H TYR A 7 -9.189 -5.494 -3.498 1.00 0.53 H new ATOM 0 HA TYR A 7 -11.533 -4.354 -4.434 1.00 0.52 H new ATOM 0 HB2 TYR A 7 -10.685 -6.212 -2.418 1.00 0.77 H new ATOM 0 HB3 TYR A 7 -11.836 -5.113 -1.683 1.00 0.77 H new ATOM 0 HD1 TYR A 7 -13.653 -4.549 -3.993 1.00 1.59 H new ATOM 0 HD2 TYR A 7 -11.885 -8.198 -2.698 1.00 2.15 H new ATOM 0 HE1 TYR A 7 -15.497 -5.804 -5.020 1.00 2.18 H new ATOM 0 HE2 TYR A 7 -13.726 -9.458 -3.719 1.00 2.81 H new ATOM 0 HH TYR A 7 -15.617 -9.370 -4.862 1.00 3.39 H new ATOM 128 N THR A 8 -10.438 -2.937 -1.646 1.00 0.49 N ATOM 129 CA THR A 8 -10.486 -1.721 -0.843 1.00 0.58 C ATOM 130 C THR A 8 -10.257 -0.497 -1.724 1.00 0.50 C ATOM 131 O THR A 8 -10.809 0.576 -1.476 1.00 0.71 O ATOM 132 CB THR A 8 -9.433 -1.779 0.270 1.00 0.75 C ATOM 133 OG1 THR A 8 -9.787 -2.747 1.242 1.00 1.44 O ATOM 134 CG2 THR A 8 -9.234 -0.462 0.993 1.00 0.82 C ATOM 0 H THR A 8 -9.832 -3.666 -1.269 1.00 0.49 H new ATOM 0 HA THR A 8 -11.473 -1.642 -0.387 1.00 0.58 H new ATOM 0 HB THR A 8 -8.502 -2.037 -0.235 1.00 0.75 H new ATOM 0 HG1 THR A 8 -9.174 -3.509 1.183 1.00 1.44 H new ATOM 0 HG21 THR A 8 -8.475 -0.582 1.766 1.00 0.82 H new ATOM 0 HG22 THR A 8 -8.911 0.298 0.282 1.00 0.82 H new ATOM 0 HG23 THR A 8 -10.173 -0.154 1.452 1.00 0.82 H new ATOM 142 N LEU A 9 -9.441 -0.670 -2.760 1.00 0.36 N ATOM 143 CA LEU A 9 -9.139 0.416 -3.684 1.00 0.51 C ATOM 144 C LEU A 9 -10.253 0.580 -4.714 1.00 0.64 C ATOM 145 O LEU A 9 -10.608 1.697 -5.088 1.00 0.85 O ATOM 146 CB LEU A 9 -7.811 0.151 -4.391 1.00 0.70 C ATOM 147 CG LEU A 9 -6.568 0.384 -3.532 1.00 1.20 C ATOM 148 CD1 LEU A 9 -6.310 1.873 -3.363 1.00 1.80 C ATOM 149 CD2 LEU A 9 -6.730 -0.289 -2.178 1.00 2.06 C ATOM 0 H LEU A 9 -8.978 -1.552 -2.980 1.00 0.36 H new ATOM 0 HA LEU A 9 -9.062 1.340 -3.110 1.00 0.51 H new ATOM 0 HB2 LEU A 9 -7.803 -0.880 -4.744 1.00 0.70 H new ATOM 0 HB3 LEU A 9 -7.751 0.790 -5.272 1.00 0.70 H new ATOM 0 HG LEU A 9 -5.708 -0.057 -4.036 1.00 1.20 H new ATOM 0 HD11 LEU A 9 -5.422 2.021 -2.749 1.00 1.80 H new ATOM 0 HD12 LEU A 9 -6.155 2.329 -4.341 1.00 1.80 H new ATOM 0 HD13 LEU A 9 -7.168 2.338 -2.878 1.00 1.80 H new ATOM 0 HD21 LEU A 9 -5.838 -0.115 -1.576 1.00 2.06 H new ATOM 0 HD22 LEU A 9 -7.599 0.126 -1.667 1.00 2.06 H new ATOM 0 HD23 LEU A 9 -6.870 -1.361 -2.319 1.00 2.06 H new ATOM 161 N ALA A 10 -10.800 -0.543 -5.167 1.00 0.62 N ATOM 162 CA ALA A 10 -11.873 -0.531 -6.154 1.00 0.86 C ATOM 163 C ALA A 10 -13.135 0.110 -5.586 1.00 1.01 C ATOM 164 O ALA A 10 -13.810 0.884 -6.265 1.00 1.28 O ATOM 165 CB ALA A 10 -12.166 -1.946 -6.630 1.00 0.88 C ATOM 0 H ALA A 10 -10.517 -1.475 -4.865 1.00 0.62 H new ATOM 0 HA ALA A 10 -11.545 0.067 -7.004 1.00 0.86 H new ATOM 0 HB1 ALA A 10 -12.969 -1.923 -7.367 1.00 0.88 H new ATOM 0 HB2 ALA A 10 -11.270 -2.370 -7.083 1.00 0.88 H new ATOM 0 HB3 ALA A 10 -12.469 -2.560 -5.782 1.00 0.88 H new ATOM 171 N MET A 11 -13.451 -0.219 -4.338 1.00 0.97 N ATOM 172 CA MET A 11 -14.635 0.323 -3.679 1.00 1.25 C ATOM 173 C MET A 11 -14.405 1.754 -3.188 1.00 1.40 C ATOM 174 O MET A 11 -15.296 2.361 -2.594 1.00 1.84 O ATOM 175 CB MET A 11 -15.039 -0.568 -2.503 1.00 1.39 C ATOM 176 CG MET A 11 -14.074 -0.503 -1.330 1.00 2.07 C ATOM 177 SD MET A 11 -14.266 -1.885 -0.188 1.00 2.63 S ATOM 178 CE MET A 11 -15.874 -1.523 0.512 1.00 3.15 C ATOM 0 H MET A 11 -12.904 -0.859 -3.762 1.00 0.97 H new ATOM 0 HA MET A 11 -15.439 0.345 -4.415 1.00 1.25 H new ATOM 0 HB2 MET A 11 -16.032 -0.277 -2.162 1.00 1.39 H new ATOM 0 HB3 MET A 11 -15.110 -1.600 -2.847 1.00 1.39 H new ATOM 0 HG2 MET A 11 -13.051 -0.489 -1.707 1.00 2.07 H new ATOM 0 HG3 MET A 11 -14.228 0.432 -0.791 1.00 2.07 H new ATOM 0 HE1 MET A 11 -16.127 -2.281 1.253 1.00 3.15 H new ATOM 0 HE2 MET A 11 -15.851 -0.543 0.989 1.00 3.15 H new ATOM 0 HE3 MET A 11 -16.624 -1.524 -0.279 1.00 3.15 H new ATOM 188 N CYS A 12 -13.212 2.294 -3.434 1.00 1.19 N ATOM 189 CA CYS A 12 -12.889 3.652 -3.011 1.00 1.37 C ATOM 190 C CYS A 12 -13.594 4.679 -3.890 1.00 1.77 C ATOM 191 O CYS A 12 -14.356 5.512 -3.400 1.00 2.20 O ATOM 192 CB CYS A 12 -11.377 3.878 -3.056 1.00 1.23 C ATOM 193 SG CYS A 12 -10.715 4.770 -1.611 1.00 1.13 S ATOM 0 H CYS A 12 -12.457 1.812 -3.922 1.00 1.19 H new ATOM 0 HA CYS A 12 -13.238 3.777 -1.986 1.00 1.37 H new ATOM 0 HB2 CYS A 12 -10.878 2.912 -3.133 1.00 1.23 H new ATOM 0 HB3 CYS A 12 -11.131 4.437 -3.959 1.00 1.23 H new ATOM 198 N GLY A 13 -13.333 4.615 -5.192 1.00 2.22 N ATOM 199 CA GLY A 13 -13.951 5.545 -6.119 1.00 2.68 C ATOM 200 C GLY A 13 -13.077 6.752 -6.399 1.00 2.90 C ATOM 201 O GLY A 13 -13.580 7.849 -6.640 1.00 3.39 O ATOM 0 H GLY A 13 -12.705 3.936 -5.621 1.00 2.22 H new ATOM 0 HA2 GLY A 13 -14.166 5.031 -7.056 1.00 2.68 H new ATOM 0 HA3 GLY A 13 -14.906 5.878 -5.712 1.00 2.68 H new ATOM 205 N ALA A 14 -11.764 6.548 -6.366 1.00 2.98 N ATOM 206 CA ALA A 14 -10.817 7.629 -6.619 1.00 3.53 C ATOM 207 C ALA A 14 -10.870 8.674 -5.509 1.00 3.27 C ATOM 208 O ALA A 14 -11.318 9.802 -5.722 1.00 3.62 O ATOM 209 CB ALA A 14 -11.096 8.267 -7.973 1.00 4.39 C ATOM 0 H ALA A 14 -11.332 5.646 -6.167 1.00 2.98 H new ATOM 0 HA ALA A 14 -9.812 7.208 -6.633 1.00 3.53 H new ATOM 0 HB1 ALA A 14 -10.383 9.072 -8.150 1.00 4.39 H new ATOM 0 HB2 ALA A 14 -10.997 7.516 -8.757 1.00 4.39 H new ATOM 0 HB3 ALA A 14 -12.108 8.671 -7.983 1.00 4.39 H new ATOM 215 N GLY A 15 -10.408 8.294 -4.323 1.00 3.16 N ATOM 216 CA GLY A 15 -10.410 9.208 -3.196 1.00 3.15 C ATOM 217 C GLY A 15 -9.087 9.215 -2.456 1.00 2.57 C ATOM 218 O GLY A 15 -8.564 8.159 -2.097 1.00 2.77 O ATOM 0 H GLY A 15 -10.031 7.368 -4.122 1.00 3.16 H new ATOM 0 HA2 GLY A 15 -10.631 10.215 -3.549 1.00 3.15 H new ATOM 0 HA3 GLY A 15 -11.207 8.929 -2.507 1.00 3.15 H new ATOM 222 N TYR A 16 -8.544 10.406 -2.228 1.00 2.43 N ATOM 223 CA TYR A 16 -7.273 10.545 -1.526 1.00 2.32 C ATOM 224 C TYR A 16 -7.476 10.489 -0.015 1.00 1.87 C ATOM 225 O TYR A 16 -7.971 11.440 0.589 1.00 2.48 O ATOM 226 CB TYR A 16 -6.595 11.860 -1.913 1.00 3.19 C ATOM 227 CG TYR A 16 -6.309 11.981 -3.393 1.00 4.03 C ATOM 228 CD1 TYR A 16 -5.319 11.213 -3.993 1.00 4.58 C ATOM 229 CD2 TYR A 16 -7.029 12.861 -4.190 1.00 4.63 C ATOM 230 CE1 TYR A 16 -5.055 11.319 -5.345 1.00 5.66 C ATOM 231 CE2 TYR A 16 -6.772 12.973 -5.543 1.00 5.66 C ATOM 232 CZ TYR A 16 -5.780 12.207 -6.114 1.00 6.16 C ATOM 233 OH TYR A 16 -5.523 12.308 -7.463 1.00 7.33 O ATOM 0 H TYR A 16 -8.964 11.289 -2.519 1.00 2.43 H new ATOM 0 HA TYR A 16 -6.632 9.713 -1.819 1.00 2.32 H new ATOM 0 HB2 TYR A 16 -7.230 12.691 -1.605 1.00 3.19 H new ATOM 0 HB3 TYR A 16 -5.659 11.953 -1.362 1.00 3.19 H new ATOM 0 HD1 TYR A 16 -4.746 10.522 -3.393 1.00 4.58 H new ATOM 0 HD2 TYR A 16 -7.803 13.468 -3.745 1.00 4.63 H new ATOM 0 HE1 TYR A 16 -4.286 10.711 -5.798 1.00 5.66 H new ATOM 0 HE2 TYR A 16 -7.346 13.658 -6.150 1.00 5.66 H new ATOM 0 HH TYR A 16 -6.119 12.976 -7.860 1.00 7.33 H new ATOM 243 N ASP A 17 -7.089 9.369 0.587 1.00 1.46 N ATOM 244 CA ASP A 17 -7.227 9.189 2.028 1.00 1.20 C ATOM 245 C ASP A 17 -8.662 9.456 2.474 1.00 1.19 C ATOM 246 O ASP A 17 -8.993 10.560 2.906 1.00 1.55 O ATOM 247 CB ASP A 17 -6.265 10.116 2.772 1.00 1.67 C ATOM 248 CG ASP A 17 -5.913 9.596 4.152 1.00 2.26 C ATOM 249 OD1 ASP A 17 -6.813 9.058 4.830 1.00 2.92 O ATOM 250 OD2 ASP A 17 -4.738 9.727 4.555 1.00 2.70 O ATOM 0 H ASP A 17 -6.678 8.573 0.100 1.00 1.46 H new ATOM 0 HA ASP A 17 -6.979 8.155 2.267 1.00 1.20 H new ATOM 0 HB2 ASP A 17 -5.353 10.233 2.187 1.00 1.67 H new ATOM 0 HB3 ASP A 17 -6.715 11.105 2.863 1.00 1.67 H new ATOM 255 N SER A 18 -9.508 8.436 2.366 1.00 1.48 N ATOM 256 CA SER A 18 -10.908 8.557 2.757 1.00 2.08 C ATOM 257 C SER A 18 -11.204 7.706 3.988 1.00 1.51 C ATOM 258 O SER A 18 -12.022 8.078 4.830 1.00 1.78 O ATOM 259 CB SER A 18 -11.819 8.137 1.601 1.00 2.99 C ATOM 260 OG SER A 18 -13.141 8.641 1.804 1.00 3.78 O ATOM 0 H SER A 18 -9.248 7.516 2.011 1.00 1.48 H new ATOM 0 HA SER A 18 -11.103 9.601 3.004 1.00 2.08 H new ATOM 0 HB2 SER A 18 -11.420 8.513 0.659 1.00 2.99 H new ATOM 0 HB3 SER A 18 -11.844 7.050 1.525 1.00 2.99 H new ATOM 265 N GLY A 19 -10.537 6.560 4.085 1.00 0.91 N ATOM 266 CA GLY A 19 -10.747 5.678 5.218 1.00 0.58 C ATOM 267 C GLY A 19 -9.938 4.398 5.125 1.00 0.47 C ATOM 268 O GLY A 19 -8.834 4.313 5.664 1.00 0.76 O ATOM 0 H GLY A 19 -9.857 6.227 3.401 1.00 0.91 H new ATOM 0 HA2 GLY A 19 -10.483 6.204 6.136 1.00 0.58 H new ATOM 0 HA3 GLY A 19 -11.806 5.429 5.287 1.00 0.58 H new ATOM 272 N THR A 20 -10.489 3.397 4.443 1.00 0.54 N ATOM 273 CA THR A 20 -9.816 2.115 4.286 1.00 0.59 C ATOM 274 C THR A 20 -8.738 2.193 3.213 1.00 0.47 C ATOM 275 O THR A 20 -7.744 1.473 3.264 1.00 0.57 O ATOM 276 CB THR A 20 -10.828 1.031 3.920 1.00 0.90 C ATOM 277 OG1 THR A 20 -12.129 1.394 4.347 1.00 1.07 O ATOM 278 CG2 THR A 20 -10.507 -0.320 4.524 1.00 1.11 C ATOM 0 H THR A 20 -11.401 3.451 3.990 1.00 0.54 H new ATOM 0 HA THR A 20 -9.343 1.863 5.235 1.00 0.59 H new ATOM 0 HB THR A 20 -10.777 0.946 2.835 1.00 0.90 H new ATOM 0 HG1 THR A 20 -12.763 0.688 4.102 1.00 1.07 H new ATOM 0 HG21 THR A 20 -11.266 -1.042 4.224 1.00 1.11 H new ATOM 0 HG22 THR A 20 -9.530 -0.653 4.173 1.00 1.11 H new ATOM 0 HG23 THR A 20 -10.494 -0.239 5.611 1.00 1.11 H new ATOM 286 N CYS A 21 -8.948 3.069 2.238 1.00 0.52 N ATOM 287 CA CYS A 21 -7.997 3.240 1.146 1.00 0.61 C ATOM 288 C CYS A 21 -6.574 3.403 1.671 1.00 0.48 C ATOM 289 O CYS A 21 -5.730 2.530 1.485 1.00 0.66 O ATOM 290 CB CYS A 21 -8.381 4.453 0.299 1.00 0.85 C ATOM 291 SG CYS A 21 -8.828 4.048 -1.421 1.00 1.24 S ATOM 0 H CYS A 21 -9.769 3.672 2.181 1.00 0.52 H new ATOM 0 HA CYS A 21 -8.031 2.342 0.528 1.00 0.61 H new ATOM 0 HB2 CYS A 21 -9.222 4.961 0.772 1.00 0.85 H new ATOM 0 HB3 CYS A 21 -7.548 5.155 0.291 1.00 0.85 H new ATOM 296 N ASP A 22 -6.314 4.532 2.319 1.00 0.34 N ATOM 297 CA ASP A 22 -4.988 4.820 2.860 1.00 0.44 C ATOM 298 C ASP A 22 -4.493 3.704 3.776 1.00 0.43 C ATOM 299 O ASP A 22 -3.297 3.413 3.818 1.00 0.67 O ATOM 300 CB ASP A 22 -5.006 6.145 3.622 1.00 0.61 C ATOM 301 CG ASP A 22 -3.726 6.937 3.435 1.00 1.06 C ATOM 302 OD1 ASP A 22 -2.773 6.714 4.211 1.00 1.39 O ATOM 303 OD2 ASP A 22 -3.678 7.778 2.513 1.00 1.67 O ATOM 0 H ASP A 22 -7.004 5.265 2.484 1.00 0.34 H new ATOM 0 HA ASP A 22 -4.300 4.891 2.018 1.00 0.44 H new ATOM 0 HB2 ASP A 22 -5.853 6.743 3.285 1.00 0.61 H new ATOM 0 HB3 ASP A 22 -5.157 5.949 4.684 1.00 0.61 H new ATOM 308 N TYR A 23 -5.407 3.090 4.517 1.00 0.36 N ATOM 309 CA TYR A 23 -5.041 2.018 5.438 1.00 0.52 C ATOM 310 C TYR A 23 -4.809 0.701 4.701 1.00 0.51 C ATOM 311 O TYR A 23 -3.671 0.254 4.558 1.00 0.64 O ATOM 312 CB TYR A 23 -6.120 1.840 6.507 1.00 0.74 C ATOM 313 CG TYR A 23 -5.711 0.907 7.623 1.00 1.01 C ATOM 314 CD1 TYR A 23 -4.768 1.292 8.567 1.00 1.38 C ATOM 315 CD2 TYR A 23 -6.271 -0.360 7.733 1.00 1.36 C ATOM 316 CE1 TYR A 23 -4.395 0.440 9.591 1.00 1.68 C ATOM 317 CE2 TYR A 23 -5.903 -1.217 8.751 1.00 1.64 C ATOM 318 CZ TYR A 23 -4.954 -0.809 9.677 1.00 1.66 C ATOM 319 OH TYR A 23 -4.596 -1.663 10.694 1.00 2.01 O ATOM 0 H TYR A 23 -6.402 3.313 4.500 1.00 0.36 H new ATOM 0 HA TYR A 23 -4.106 2.302 5.920 1.00 0.52 H new ATOM 0 HB2 TYR A 23 -6.366 2.814 6.930 1.00 0.74 H new ATOM 0 HB3 TYR A 23 -7.026 1.458 6.038 1.00 0.74 H new ATOM 0 HD1 TYR A 23 -4.319 2.272 8.501 1.00 1.38 H new ATOM 0 HD2 TYR A 23 -7.007 -0.680 7.010 1.00 1.36 H new ATOM 0 HE1 TYR A 23 -3.665 0.758 10.321 1.00 1.68 H new ATOM 0 HE2 TYR A 23 -6.350 -2.197 8.826 1.00 1.64 H new ATOM 0 HH TYR A 23 -5.089 -2.505 10.603 1.00 2.01 H new ATOM 329 N MET A 24 -5.892 0.078 4.239 1.00 0.59 N ATOM 330 CA MET A 24 -5.800 -1.191 3.523 1.00 0.77 C ATOM 331 C MET A 24 -4.706 -1.150 2.461 1.00 0.65 C ATOM 332 O MET A 24 -3.932 -2.097 2.318 1.00 0.72 O ATOM 333 CB MET A 24 -7.143 -1.528 2.875 1.00 1.07 C ATOM 334 CG MET A 24 -7.704 -2.871 3.307 1.00 1.89 C ATOM 335 SD MET A 24 -7.455 -4.163 2.073 1.00 2.84 S ATOM 336 CE MET A 24 -5.943 -4.916 2.672 1.00 3.89 C ATOM 0 H MET A 24 -6.842 0.432 4.348 1.00 0.59 H new ATOM 0 HA MET A 24 -5.543 -1.966 4.245 1.00 0.77 H new ATOM 0 HB2 MET A 24 -7.862 -0.747 3.121 1.00 1.07 H new ATOM 0 HB3 MET A 24 -7.026 -1.524 1.791 1.00 1.07 H new ATOM 0 HG2 MET A 24 -7.232 -3.173 4.242 1.00 1.89 H new ATOM 0 HG3 MET A 24 -8.770 -2.767 3.507 1.00 1.89 H new ATOM 0 HE1 MET A 24 -5.450 -5.442 1.855 1.00 3.89 H new ATOM 0 HE2 MET A 24 -5.279 -4.142 3.058 1.00 3.89 H new ATOM 0 HE3 MET A 24 -6.179 -5.622 3.468 1.00 3.89 H new ATOM 346 N TYR A 25 -4.641 -0.045 1.724 1.00 0.67 N ATOM 347 CA TYR A 25 -3.632 0.120 0.681 1.00 0.82 C ATOM 348 C TYR A 25 -2.250 -0.226 1.215 1.00 0.67 C ATOM 349 O TYR A 25 -1.713 -1.298 0.939 1.00 0.70 O ATOM 350 CB TYR A 25 -3.637 1.557 0.164 1.00 1.04 C ATOM 351 CG TYR A 25 -2.542 1.849 -0.836 1.00 1.51 C ATOM 352 CD1 TYR A 25 -2.730 1.605 -2.190 1.00 1.93 C ATOM 353 CD2 TYR A 25 -1.320 2.365 -0.425 1.00 1.87 C ATOM 354 CE1 TYR A 25 -1.731 1.868 -3.107 1.00 2.36 C ATOM 355 CE2 TYR A 25 -0.317 2.632 -1.336 1.00 2.36 C ATOM 356 CZ TYR A 25 -0.528 2.388 -2.677 1.00 2.49 C ATOM 357 OH TYR A 25 0.472 2.645 -3.586 1.00 3.00 O ATOM 0 H TYR A 25 -5.273 0.748 1.829 1.00 0.67 H new ATOM 0 HA TYR A 25 -3.874 -0.557 -0.138 1.00 0.82 H new ATOM 0 HB2 TYR A 25 -4.602 1.764 -0.298 1.00 1.04 H new ATOM 0 HB3 TYR A 25 -3.535 2.238 1.009 1.00 1.04 H new ATOM 0 HD1 TYR A 25 -3.672 1.203 -2.532 1.00 1.93 H new ATOM 0 HD2 TYR A 25 -1.151 2.561 0.624 1.00 1.87 H new ATOM 0 HE1 TYR A 25 -1.891 1.667 -4.156 1.00 2.36 H new ATOM 0 HE2 TYR A 25 0.629 3.030 -1.000 1.00 2.36 H new ATOM 0 HH TYR A 25 1.253 3.010 -3.119 1.00 3.00 H new ATOM 367 N SER A 26 -1.688 0.689 1.993 1.00 0.66 N ATOM 368 CA SER A 26 -0.372 0.480 2.581 1.00 0.76 C ATOM 369 C SER A 26 -0.338 -0.832 3.358 1.00 0.64 C ATOM 370 O SER A 26 0.683 -1.518 3.390 1.00 0.98 O ATOM 371 CB SER A 26 -0.004 1.645 3.497 1.00 0.92 C ATOM 372 OG SER A 26 -0.269 2.889 2.872 1.00 1.33 O ATOM 0 H SER A 26 -2.121 1.581 2.231 1.00 0.66 H new ATOM 0 HA SER A 26 0.360 0.427 1.775 1.00 0.76 H new ATOM 0 HB2 SER A 26 -0.569 1.574 4.426 1.00 0.92 H new ATOM 0 HB3 SER A 26 1.052 1.585 3.761 1.00 0.92 H new ATOM 0 HG SER A 26 -1.178 3.180 3.095 1.00 1.33 H new ATOM 378 N HIS A 27 -1.469 -1.192 3.968 1.00 0.38 N ATOM 379 CA HIS A 27 -1.560 -2.441 4.721 1.00 0.53 C ATOM 380 C HIS A 27 -1.100 -3.595 3.842 1.00 0.44 C ATOM 381 O HIS A 27 -0.375 -4.485 4.284 1.00 0.56 O ATOM 382 CB HIS A 27 -2.993 -2.679 5.201 1.00 0.80 C ATOM 383 CG HIS A 27 -3.095 -3.687 6.304 1.00 1.28 C ATOM 384 ND1 HIS A 27 -3.399 -3.351 7.606 1.00 1.97 N ATOM 385 CD2 HIS A 27 -2.931 -5.032 6.292 1.00 1.90 C ATOM 386 CE1 HIS A 27 -3.417 -4.443 8.348 1.00 2.28 C ATOM 387 NE2 HIS A 27 -3.137 -5.477 7.575 1.00 2.22 N ATOM 0 H HIS A 27 -2.327 -0.641 3.955 1.00 0.38 H new ATOM 0 HA HIS A 27 -0.916 -2.374 5.598 1.00 0.53 H new ATOM 0 HB2 HIS A 27 -3.415 -1.734 5.543 1.00 0.80 H new ATOM 0 HB3 HIS A 27 -3.599 -3.012 4.358 1.00 0.80 H new ATOM 0 HD1 HIS A 27 -3.582 -2.406 7.944 1.00 1.97 H new ATOM 0 HD2 HIS A 27 -2.684 -5.640 5.434 1.00 1.90 H new ATOM 0 HE1 HIS A 27 -3.625 -4.484 9.407 1.00 2.28 H new ATOM 396 N CYS A 28 -1.508 -3.539 2.582 1.00 0.44 N ATOM 397 CA CYS A 28 -1.126 -4.542 1.601 1.00 0.55 C ATOM 398 C CYS A 28 0.213 -4.155 0.973 1.00 0.55 C ATOM 399 O CYS A 28 0.961 -5.010 0.496 1.00 0.81 O ATOM 400 CB CYS A 28 -2.202 -4.656 0.523 1.00 0.70 C ATOM 401 SG CYS A 28 -2.142 -6.202 -0.439 1.00 0.99 S ATOM 0 H CYS A 28 -2.109 -2.802 2.214 1.00 0.44 H new ATOM 0 HA CYS A 28 -1.024 -5.509 2.093 1.00 0.55 H new ATOM 0 HB2 CYS A 28 -3.181 -4.573 0.994 1.00 0.70 H new ATOM 0 HB3 CYS A 28 -2.105 -3.813 -0.161 1.00 0.70 H new ATOM 406 N PHE A 29 0.502 -2.851 0.991 1.00 0.57 N ATOM 407 CA PHE A 29 1.741 -2.311 0.446 1.00 0.80 C ATOM 408 C PHE A 29 1.788 -2.437 -1.069 1.00 1.35 C ATOM 409 O PHE A 29 2.179 -3.470 -1.611 1.00 2.07 O ATOM 410 CB PHE A 29 2.951 -2.992 1.085 1.00 1.15 C ATOM 411 CG PHE A 29 4.263 -2.601 0.466 1.00 1.54 C ATOM 412 CD1 PHE A 29 4.800 -1.342 0.686 1.00 2.07 C ATOM 413 CD2 PHE A 29 4.959 -3.493 -0.334 1.00 1.95 C ATOM 414 CE1 PHE A 29 6.007 -0.981 0.120 1.00 2.69 C ATOM 415 CE2 PHE A 29 6.167 -3.137 -0.903 1.00 2.52 C ATOM 416 CZ PHE A 29 6.691 -1.880 -0.676 1.00 2.80 C ATOM 0 H PHE A 29 -0.119 -2.144 1.385 1.00 0.57 H new ATOM 0 HA PHE A 29 1.774 -1.249 0.687 1.00 0.80 H new ATOM 0 HB2 PHE A 29 2.974 -2.749 2.147 1.00 1.15 H new ATOM 0 HB3 PHE A 29 2.831 -4.073 1.008 1.00 1.15 H new ATOM 0 HD1 PHE A 29 4.269 -0.636 1.307 1.00 2.07 H new ATOM 0 HD2 PHE A 29 4.553 -4.477 -0.515 1.00 1.95 H new ATOM 0 HE1 PHE A 29 6.416 0.002 0.299 1.00 2.69 H new ATOM 0 HE2 PHE A 29 6.700 -3.841 -1.524 1.00 2.52 H new ATOM 0 HZ PHE A 29 7.635 -1.600 -1.120 1.00 2.80 H new ATOM 426 N GLY A 30 1.391 -1.361 -1.735 1.00 1.83 N ATOM 427 CA GLY A 30 1.388 -1.324 -3.185 1.00 2.60 C ATOM 428 C GLY A 30 0.781 -2.564 -3.814 1.00 3.07 C ATOM 429 O GLY A 30 1.429 -3.607 -3.900 1.00 3.23 O ATOM 0 H GLY A 30 1.067 -0.502 -1.290 1.00 1.83 H new ATOM 0 HA2 GLY A 30 0.833 -0.447 -3.518 1.00 2.60 H new ATOM 0 HA3 GLY A 30 2.412 -1.208 -3.541 1.00 2.60 H new ATOM 433 N ILE A 31 -0.464 -2.449 -4.265 1.00 3.82 N ATOM 434 CA ILE A 31 -1.152 -3.569 -4.897 1.00 4.58 C ATOM 435 C ILE A 31 -0.888 -3.595 -6.398 1.00 5.10 C ATOM 436 O ILE A 31 -1.818 -3.545 -7.203 1.00 5.86 O ATOM 437 CB ILE A 31 -2.670 -3.508 -4.654 1.00 5.44 C ATOM 438 CG1 ILE A 31 -3.242 -2.190 -5.180 1.00 5.76 C ATOM 439 CG2 ILE A 31 -2.973 -3.672 -3.173 1.00 5.90 C ATOM 440 CD1 ILE A 31 -4.097 -2.355 -6.418 1.00 6.75 C ATOM 0 H ILE A 31 -1.016 -1.593 -4.205 1.00 3.82 H new ATOM 0 HA ILE A 31 -0.759 -4.479 -4.444 1.00 4.58 H new ATOM 0 HB ILE A 31 -3.144 -4.327 -5.195 1.00 5.44 H new ATOM 0 HG12 ILE A 31 -3.838 -1.723 -4.396 1.00 5.76 H new ATOM 0 HG13 ILE A 31 -2.420 -1.510 -5.404 1.00 5.76 H new ATOM 0 HG21 ILE A 31 -4.051 -3.627 -3.015 1.00 5.90 H new ATOM 0 HG22 ILE A 31 -2.596 -4.635 -2.829 1.00 5.90 H new ATOM 0 HG23 ILE A 31 -2.490 -2.872 -2.612 1.00 5.90 H new ATOM 0 HD11 ILE A 31 -4.469 -1.381 -6.736 1.00 6.75 H new ATOM 0 HD12 ILE A 31 -3.499 -2.793 -7.217 1.00 6.75 H new ATOM 0 HD13 ILE A 31 -4.939 -3.010 -6.194 1.00 6.75 H new ATOM 452 N LYS A 32 0.385 -3.673 -6.766 1.00 5.03 N ATOM 453 CA LYS A 32 0.776 -3.705 -8.171 1.00 5.84 C ATOM 454 C LYS A 32 1.512 -4.999 -8.504 1.00 6.27 C ATOM 455 O LYS A 32 2.482 -4.995 -9.262 1.00 6.84 O ATOM 456 CB LYS A 32 1.661 -2.502 -8.504 1.00 6.18 C ATOM 457 CG LYS A 32 1.569 -2.064 -9.957 1.00 6.74 C ATOM 458 CD LYS A 32 2.931 -2.080 -10.631 1.00 7.41 C ATOM 459 CE LYS A 32 3.826 -0.967 -10.109 1.00 8.08 C ATOM 460 NZ LYS A 32 5.078 -0.840 -10.904 1.00 8.71 N ATOM 0 H LYS A 32 1.165 -3.715 -6.111 1.00 5.03 H new ATOM 0 HA LYS A 32 -0.131 -3.659 -8.774 1.00 5.84 H new ATOM 0 HB2 LYS A 32 1.381 -1.666 -7.863 1.00 6.18 H new ATOM 0 HB3 LYS A 32 2.697 -2.748 -8.272 1.00 6.18 H new ATOM 0 HG2 LYS A 32 0.888 -2.724 -10.495 1.00 6.74 H new ATOM 0 HG3 LYS A 32 1.148 -1.060 -10.009 1.00 6.74 H new ATOM 0 HD2 LYS A 32 3.411 -3.044 -10.461 1.00 7.41 H new ATOM 0 HD3 LYS A 32 2.806 -1.972 -11.708 1.00 7.41 H new ATOM 0 HE2 LYS A 32 3.283 -0.022 -10.135 1.00 8.08 H new ATOM 0 HE3 LYS A 32 4.077 -1.162 -9.066 1.00 8.08 H new ATOM 0 HZ1 LYS A 32 5.660 -0.070 -10.515 1.00 8.71 H new ATOM 0 HZ2 LYS A 32 5.610 -1.733 -10.859 1.00 8.71 H new ATOM 0 HZ3 LYS A 32 4.841 -0.628 -11.894 1.00 8.71 H new ATOM 474 N HIS A 33 1.044 -6.104 -7.934 1.00 6.34 N ATOM 475 CA HIS A 33 1.658 -7.405 -8.171 1.00 7.06 C ATOM 476 C HIS A 33 3.163 -7.351 -7.930 1.00 7.27 C ATOM 477 O HIS A 33 3.957 -7.524 -8.855 1.00 7.87 O ATOM 478 CB HIS A 33 1.377 -7.871 -9.600 1.00 7.69 C ATOM 479 CG HIS A 33 1.240 -9.356 -9.730 1.00 8.14 C ATOM 480 ND1 HIS A 33 0.043 -10.020 -9.565 1.00 8.85 N ATOM 481 CD2 HIS A 33 2.160 -10.309 -10.014 1.00 8.27 C ATOM 482 CE1 HIS A 33 0.232 -11.316 -9.739 1.00 9.33 C ATOM 483 NE2 HIS A 33 1.507 -11.517 -10.014 1.00 9.02 N ATOM 0 H HIS A 33 0.242 -6.125 -7.305 1.00 6.34 H new ATOM 0 HA HIS A 33 1.222 -8.116 -7.470 1.00 7.06 H new ATOM 0 HB2 HIS A 33 0.461 -7.398 -9.954 1.00 7.69 H new ATOM 0 HB3 HIS A 33 2.184 -7.531 -10.249 1.00 7.69 H new ATOM 0 HD2 HIS A 33 3.211 -10.149 -10.205 1.00 8.27 H new ATOM 0 HE1 HIS A 33 -0.527 -12.081 -9.668 1.00 9.33 H new ATOM 0 HE2 HIS A 33 1.938 -12.423 -10.197 1.00 9.02 H new ATOM 492 N HIS A 34 3.551 -7.111 -6.681 1.00 7.06 N ATOM 493 CA HIS A 34 4.961 -7.035 -6.319 1.00 7.55 C ATOM 494 C HIS A 34 5.138 -7.116 -4.806 1.00 8.06 C ATOM 495 O HIS A 34 4.949 -6.128 -4.095 1.00 8.01 O ATOM 496 CB HIS A 34 5.576 -5.738 -6.848 1.00 7.41 C ATOM 497 CG HIS A 34 6.958 -5.913 -7.397 1.00 7.42 C ATOM 498 ND1 HIS A 34 7.878 -6.788 -6.858 1.00 7.57 N ATOM 499 CD2 HIS A 34 7.576 -5.320 -8.446 1.00 7.64 C ATOM 500 CE1 HIS A 34 9.002 -6.725 -7.550 1.00 7.85 C ATOM 501 NE2 HIS A 34 8.844 -5.842 -8.519 1.00 7.90 N ATOM 0 H HIS A 34 2.908 -6.966 -5.903 1.00 7.06 H new ATOM 0 HA HIS A 34 5.474 -7.883 -6.773 1.00 7.55 H new ATOM 0 HB2 HIS A 34 4.932 -5.332 -7.628 1.00 7.41 H new ATOM 0 HB3 HIS A 34 5.604 -5.004 -6.043 1.00 7.41 H new ATOM 0 HD2 HIS A 34 7.151 -4.575 -9.103 1.00 7.64 H new ATOM 0 HE1 HIS A 34 9.897 -7.298 -7.356 1.00 7.85 H new ATOM 0 HE2 HIS A 34 9.550 -5.589 -9.210 1.00 7.90 H new ATOM 510 N SER A 35 5.503 -8.299 -4.321 1.00 8.79 N ATOM 511 CA SER A 35 5.706 -8.508 -2.893 1.00 9.54 C ATOM 512 C SER A 35 7.054 -9.171 -2.623 1.00 10.19 C ATOM 513 O SER A 35 7.149 -10.108 -1.831 1.00 10.62 O ATOM 514 CB SER A 35 4.578 -9.368 -2.318 1.00 10.04 C ATOM 515 OG SER A 35 4.579 -10.662 -2.895 1.00 10.36 O ATOM 0 H SER A 35 5.664 -9.126 -4.896 1.00 8.79 H new ATOM 0 HA SER A 35 5.698 -7.533 -2.405 1.00 9.54 H new ATOM 0 HB2 SER A 35 4.693 -9.448 -1.237 1.00 10.04 H new ATOM 0 HB3 SER A 35 3.618 -8.885 -2.502 1.00 10.04 H new ATOM 0 HG SER A 35 3.850 -11.192 -2.510 1.00 10.36 H new ATOM 521 N SER A 36 8.094 -8.677 -3.287 1.00 10.46 N ATOM 522 CA SER A 36 9.437 -9.222 -3.118 1.00 11.28 C ATOM 523 C SER A 36 10.398 -8.151 -2.613 1.00 11.90 C ATOM 524 O SER A 36 10.851 -7.298 -3.377 1.00 12.39 O ATOM 525 CB SER A 36 9.947 -9.798 -4.441 1.00 11.63 C ATOM 526 OG SER A 36 10.011 -11.213 -4.390 1.00 11.75 O ATOM 0 H SER A 36 8.033 -7.901 -3.946 1.00 10.46 H new ATOM 0 HA SER A 36 9.388 -10.020 -2.377 1.00 11.28 H new ATOM 0 HB2 SER A 36 9.289 -9.490 -5.253 1.00 11.63 H new ATOM 0 HB3 SER A 36 10.935 -9.394 -4.660 1.00 11.63 H new ATOM 0 HG SER A 36 10.338 -11.557 -5.247 1.00 11.75 H new ATOM 532 N GLY A 37 10.708 -8.203 -1.321 1.00 12.07 N ATOM 533 CA GLY A 37 11.614 -7.232 -0.737 1.00 12.84 C ATOM 534 C GLY A 37 11.425 -7.091 0.761 1.00 13.27 C ATOM 535 O GLY A 37 10.356 -7.395 1.290 1.00 13.38 O ATOM 0 H GLY A 37 10.348 -8.900 -0.669 1.00 12.07 H new ATOM 0 HA2 GLY A 37 12.642 -7.528 -0.944 1.00 12.84 H new ATOM 0 HA3 GLY A 37 11.460 -6.263 -1.212 1.00 12.84 H new ATOM 539 N SER A 38 12.466 -6.629 1.445 1.00 13.68 N ATOM 540 CA SER A 38 12.412 -6.451 2.891 1.00 14.29 C ATOM 541 C SER A 38 11.931 -7.726 3.577 1.00 14.83 C ATOM 542 O SER A 38 10.755 -7.854 3.917 1.00 15.12 O ATOM 543 CB SER A 38 11.488 -5.285 3.248 1.00 14.70 C ATOM 544 OG SER A 38 12.216 -4.212 3.818 1.00 14.95 O ATOM 0 H SER A 38 13.357 -6.371 1.021 1.00 13.68 H new ATOM 0 HA SER A 38 13.419 -6.228 3.244 1.00 14.29 H new ATOM 0 HB2 SER A 38 10.969 -4.941 2.353 1.00 14.70 H new ATOM 0 HB3 SER A 38 10.725 -5.623 3.949 1.00 14.70 H new ATOM 0 HG SER A 38 11.602 -3.479 4.035 1.00 14.95 H new ATOM 550 N SER A 39 12.849 -8.665 3.774 1.00 15.11 N ATOM 551 CA SER A 39 12.521 -9.931 4.418 1.00 15.78 C ATOM 552 C SER A 39 13.425 -10.179 5.621 1.00 16.45 C ATOM 553 O SER A 39 14.271 -11.074 5.602 1.00 17.13 O ATOM 554 CB SER A 39 12.651 -11.083 3.422 1.00 15.99 C ATOM 555 OG SER A 39 11.472 -11.223 2.647 1.00 16.04 O ATOM 0 H SER A 39 13.826 -8.573 3.497 1.00 15.11 H new ATOM 0 HA SER A 39 11.490 -9.876 4.766 1.00 15.78 H new ATOM 0 HB2 SER A 39 13.503 -10.906 2.765 1.00 15.99 H new ATOM 0 HB3 SER A 39 12.850 -12.011 3.958 1.00 15.99 H new ATOM 0 HG SER A 39 11.581 -11.965 2.017 1.00 16.04 H new ATOM 561 N SER A 40 13.242 -9.380 6.667 1.00 16.39 N ATOM 562 CA SER A 40 14.042 -9.511 7.879 1.00 17.15 C ATOM 563 C SER A 40 13.756 -10.835 8.580 1.00 17.58 C ATOM 564 O SER A 40 14.675 -11.582 8.917 1.00 18.09 O ATOM 565 CB SER A 40 13.759 -8.346 8.828 1.00 17.23 C ATOM 566 OG SER A 40 14.915 -7.549 9.015 1.00 16.99 O ATOM 0 H SER A 40 12.546 -8.635 6.700 1.00 16.39 H new ATOM 0 HA SER A 40 15.094 -9.492 7.595 1.00 17.15 H new ATOM 0 HB2 SER A 40 12.952 -7.733 8.426 1.00 17.23 H new ATOM 0 HB3 SER A 40 13.419 -8.730 9.790 1.00 17.23 H new ATOM 0 HG SER A 40 14.708 -6.810 9.624 1.00 16.99 H new ATOM 572 N TYR A 41 12.476 -11.120 8.799 1.00 17.50 N ATOM 573 CA TYR A 41 12.069 -12.353 9.460 1.00 18.04 C ATOM 574 C TYR A 41 11.754 -13.440 8.437 1.00 18.43 C ATOM 575 O TYR A 41 10.981 -13.222 7.504 1.00 18.38 O ATOM 576 CB TYR A 41 10.849 -12.104 10.347 1.00 17.93 C ATOM 577 CG TYR A 41 11.171 -11.369 11.630 1.00 18.01 C ATOM 578 CD1 TYR A 41 11.931 -11.970 12.625 1.00 17.81 C ATOM 579 CD2 TYR A 41 10.714 -10.074 11.844 1.00 18.43 C ATOM 580 CE1 TYR A 41 12.227 -11.301 13.797 1.00 18.05 C ATOM 581 CE2 TYR A 41 11.005 -9.399 13.014 1.00 18.66 C ATOM 582 CZ TYR A 41 11.765 -10.019 13.988 1.00 18.48 C ATOM 583 OH TYR A 41 12.055 -9.348 15.154 1.00 18.86 O ATOM 0 H TYR A 41 11.703 -10.512 8.528 1.00 17.50 H new ATOM 0 HA TYR A 41 12.898 -12.692 10.082 1.00 18.04 H new ATOM 0 HB2 TYR A 41 10.113 -11.530 9.785 1.00 17.93 H new ATOM 0 HB3 TYR A 41 10.388 -13.061 10.592 1.00 17.93 H new ATOM 0 HD1 TYR A 41 12.296 -12.976 12.480 1.00 17.81 H new ATOM 0 HD2 TYR A 41 10.122 -9.587 11.083 1.00 18.43 H new ATOM 0 HE1 TYR A 41 12.819 -11.783 14.561 1.00 18.05 H new ATOM 0 HE2 TYR A 41 10.641 -8.394 13.166 1.00 18.66 H new ATOM 0 HH TYR A 41 11.654 -8.454 15.126 1.00 18.86 H new ATOM 593 N HIS A 42 12.358 -14.610 8.617 1.00 18.95 N ATOM 594 CA HIS A 42 12.141 -15.730 7.710 1.00 19.51 C ATOM 595 C HIS A 42 11.354 -16.843 8.395 1.00 19.81 C ATOM 596 O HIS A 42 10.888 -16.684 9.523 1.00 19.95 O ATOM 597 CB HIS A 42 13.479 -16.272 7.206 1.00 19.72 C ATOM 598 CG HIS A 42 13.501 -16.532 5.732 1.00 19.88 C ATOM 599 ND1 HIS A 42 14.434 -17.346 5.124 1.00 20.27 N ATOM 600 CD2 HIS A 42 12.696 -16.080 4.740 1.00 19.85 C ATOM 601 CE1 HIS A 42 14.203 -17.384 3.824 1.00 20.46 C ATOM 602 NE2 HIS A 42 13.154 -16.625 3.566 1.00 20.21 N ATOM 0 H HIS A 42 13.002 -14.807 9.383 1.00 18.95 H new ATOM 0 HA HIS A 42 11.560 -15.369 6.861 1.00 19.51 H new ATOM 0 HB2 HIS A 42 14.267 -15.560 7.453 1.00 19.72 H new ATOM 0 HB3 HIS A 42 13.709 -17.198 7.734 1.00 19.72 H new ATOM 0 HD2 HIS A 42 11.852 -15.415 4.852 1.00 19.85 H new ATOM 0 HE1 HIS A 42 14.775 -17.941 3.096 1.00 20.46 H new ATOM 0 HE2 HIS A 42 12.749 -16.469 2.643 1.00 20.21 H new ATOM 611 N CYS A 43 11.210 -17.969 7.703 1.00 20.02 N ATOM 612 CA CYS A 43 10.479 -19.109 8.244 1.00 20.46 C ATOM 613 C CYS A 43 11.139 -19.627 9.517 1.00 20.82 C ATOM 614 O CYS A 43 10.642 -20.557 10.152 1.00 21.10 O ATOM 615 CB CYS A 43 10.401 -20.230 7.204 1.00 20.77 C ATOM 616 SG CYS A 43 9.842 -19.687 5.578 1.00 20.91 S ATOM 0 H CYS A 43 11.589 -18.116 6.768 1.00 20.02 H new ATOM 0 HA CYS A 43 9.470 -18.778 8.490 1.00 20.46 H new ATOM 0 HB2 CYS A 43 11.385 -20.688 7.104 1.00 20.77 H new ATOM 0 HB3 CYS A 43 9.725 -21.004 7.569 1.00 20.77 H new TER 621 CYS A 43 HETATM 622 C1 NAG A 44 -14.257 7.700 1.457 1.00 4.57 C HETATM 623 C2 NAG A 44 -14.975 7.254 2.743 1.00 5.57 C HETATM 624 C3 NAG A 44 -16.405 7.800 2.806 1.00 6.32 C HETATM 625 C4 NAG A 44 -17.232 7.262 1.653 1.00 6.42 C HETATM 626 C5 NAG A 44 -16.505 7.563 0.363 1.00 5.83 C HETATM 627 C6 NAG A 44 -17.089 7.421 -1.026 1.00 6.33 C HETATM 628 C7 NAG A 44 -15.540 5.185 3.849 1.00 6.82 C HETATM 629 C8 NAG A 44 -15.543 3.665 3.830 1.00 7.69 C HETATM 630 N2 NAG A 44 -15.014 5.805 2.798 1.00 6.12 N HETATM 631 O3 NAG A 44 -16.369 9.217 2.733 1.00 6.77 O HETATM 632 O4 NAG A 44 -17.410 5.861 1.798 1.00 6.95 O HETATM 633 O5 NAG A 44 -15.210 8.323 0.469 1.00 4.92 O HETATM 634 O6 NAG A 44 -16.406 6.425 -1.771 1.00 6.78 O HETATM 635 O7 NAG A 44 -16.010 5.786 4.813 1.00 7.06 O HETATM 0 HO6 NAG A 44 -15.601 6.812 -2.174 1.00 6.78 H new HETATM 0 HO4 NAG A 44 -17.946 5.520 1.052 1.00 6.95 H new HETATM 0 HO3 NAG A 44 -16.088 9.491 1.835 1.00 6.77 H new HETATM 0 HN2 NAG A 44 -14.635 5.258 2.025 1.00 6.12 H new HETATM 0 H83 NAG A 44 -16.113 3.313 2.970 1.00 7.69 H new HETATM 0 H82 NAG A 44 -14.518 3.300 3.760 1.00 7.69 H new HETATM 0 H81 NAG A 44 -16.000 3.291 4.746 1.00 7.69 H new HETATM 0 H62 NAG A 44 -18.146 7.164 -0.954 1.00 6.33 H new HETATM 0 H61 NAG A 44 -17.028 8.376 -1.548 1.00 6.33 H new HETATM 0 H4 NAG A 44 -18.214 7.734 1.644 1.00 6.42 H new HETATM 0 H3 NAG A 44 -16.861 7.484 3.744 1.00 6.32 H new HETATM 0 H2 NAG A 44 -14.420 7.650 3.593 1.00 5.57 H new HETATM 650 C1 NAG A 45 8.165 -20.337 5.449 1.00 21.52 C HETATM 651 C2 NAG A 45 7.028 -19.384 5.812 1.00 21.83 C HETATM 652 C3 NAG A 45 5.682 -20.070 5.568 1.00 22.45 C HETATM 653 C4 NAG A 45 5.562 -20.535 4.122 1.00 22.86 C HETATM 654 C5 NAG A 45 6.720 -21.463 3.769 1.00 22.57 C HETATM 655 C6 NAG A 45 6.706 -21.899 2.316 1.00 23.05 C HETATM 656 C7 NAG A 45 6.419 -17.995 7.701 1.00 21.59 C HETATM 657 C8 NAG A 45 6.610 -17.657 9.170 1.00 21.51 C HETATM 658 N2 NAG A 45 7.151 -18.992 7.205 1.00 21.61 N HETATM 659 O3 NAG A 45 4.625 -19.166 5.848 1.00 22.79 O HETATM 660 O4 NAG A 45 4.331 -21.217 3.938 1.00 23.54 O HETATM 661 O5 NAG A 45 8.030 -20.781 4.023 1.00 21.93 O HETATM 662 O6 NAG A 45 6.027 -20.955 1.502 1.00 23.26 O HETATM 663 O7 NAG A 45 5.624 -17.344 7.024 1.00 21.74 O HETATM 0 HO6 NAG A 45 6.035 -21.261 0.571 1.00 23.26 H new HETATM 0 HO4 NAG A 45 3.654 -20.838 4.537 1.00 23.54 H new HETATM 0 HO3 NAG A 45 4.960 -18.246 5.799 1.00 22.79 H new HETATM 0 HN2 NAG A 45 7.806 -19.486 7.811 1.00 21.61 H new HETATM 0 H83 NAG A 45 6.365 -18.528 9.778 1.00 21.51 H new HETATM 0 H82 NAG A 45 7.647 -17.371 9.346 1.00 21.51 H new HETATM 0 H81 NAG A 45 5.955 -16.829 9.441 1.00 21.51 H new HETATM 0 H62 NAG A 45 7.729 -22.020 1.960 1.00 23.05 H new HETATM 0 H61 NAG A 45 6.222 -22.872 2.230 1.00 23.05 H new HETATM 0 H5 NAG A 45 6.600 -22.343 4.401 1.00 22.57 H new HETATM 0 H4 NAG A 45 5.595 -19.663 3.468 1.00 22.86 H new HETATM 0 H3 NAG A 45 5.620 -20.937 6.226 1.00 22.45 H new HETATM 0 H2 NAG A 45 7.084 -18.492 5.187 1.00 21.83 H new