USER MOD reduce.3.24.130724 H: found=0, std=0, add=302, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 299 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 Single : A 1 LYS N :NH3+ -116:sc= 0.0486 (180deg=0) 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 180:sc= 0 USER MOD Single : A 11 MET CE :methyl -110:sc= -2.14 (180deg=-3.76!) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 MET CE :methyl 133:sc= -1.32 (180deg=-4.54!) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot -52:sc= 0.244 USER MOD Single : A 27 HIS : no HD1:sc= 0 X(o=0,f=-0.024) 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 SER OG : rot 180:sc= 0 USER MOD Single : A 35 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= -0.0138 X(o=-0.014,f=0) USER MOD Single : A 101 NAG O3 : rot 180:sc= 0 USER MOD Single : A 101 NAG O4 : rot 150:sc=-0.00212 USER MOD Single : A 101 NAG O6 : rot -25:sc= 0.0116 USER MOD Single : A 102 NAG O3 : rot 180:sc= 0 USER MOD Single : A 102 NAG O4 : rot 150:sc= -0.0143 USER MOD Single : A 102 NAG O6 : rot -25:sc= 0.0102 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 2.315 -1.606 -3.504 1.00 0.00 N ATOM 2 CA LYS A 1 2.724 -1.161 -4.831 1.00 0.00 C ATOM 3 C LYS A 1 4.244 -1.073 -4.930 1.00 0.00 C ATOM 4 O LYS A 1 4.953 -1.004 -3.926 1.00 0.00 O ATOM 5 CB LYS A 1 2.102 0.201 -5.149 1.00 0.00 C ATOM 6 CG LYS A 1 0.732 0.106 -5.800 1.00 0.00 C ATOM 7 CD LYS A 1 -0.074 1.376 -5.588 1.00 0.00 C ATOM 8 CE LYS A 1 -1.569 1.094 -5.584 1.00 0.00 C ATOM 9 NZ LYS A 1 -2.039 0.618 -4.254 1.00 0.00 N ATOM 0 H1 LYS A 1 1.836 -2.526 -3.579 1.00 0.00 H new ATOM 0 H2 LYS A 1 3.153 -1.700 -2.896 1.00 0.00 H new ATOM 0 H3 LYS A 1 1.663 -0.909 -3.090 1.00 0.00 H new ATOM 0 HA LYS A 1 2.371 -1.893 -5.558 1.00 0.00 H new ATOM 0 HB2 LYS A 1 2.018 0.777 -4.227 1.00 0.00 H new ATOM 0 HB3 LYS A 1 2.772 0.752 -5.809 1.00 0.00 H new ATOM 0 HG2 LYS A 1 0.847 -0.079 -6.868 1.00 0.00 H new ATOM 0 HG3 LYS A 1 0.189 -0.744 -5.386 1.00 0.00 H new ATOM 0 HD2 LYS A 1 0.213 1.837 -4.643 1.00 0.00 H new ATOM 0 HD3 LYS A 1 0.160 2.092 -6.376 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -2.110 2.000 -5.858 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -1.799 0.344 -6.341 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -3.062 0.437 -4.292 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -1.541 -0.260 -4.004 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -1.842 1.344 -3.536 1.00 0.00 H new ATOM 23 N PRO A 2 4.757 -1.073 -6.169 1.00 0.00 N ATOM 24 CA PRO A 2 6.198 -0.992 -6.429 1.00 0.00 C ATOM 25 C PRO A 2 6.772 0.379 -6.086 1.00 0.00 C ATOM 26 O PRO A 2 6.108 1.200 -5.455 1.00 0.00 O ATOM 27 CB PRO A 2 6.302 -1.253 -7.934 1.00 0.00 C ATOM 28 CG PRO A 2 4.980 -0.840 -8.483 1.00 0.00 C ATOM 29 CD PRO A 2 3.972 -1.152 -7.412 1.00 0.00 C ATOM 0 HA PRO A 2 6.763 -1.698 -5.820 1.00 0.00 H new ATOM 0 HB2 PRO A 2 7.113 -0.678 -8.380 1.00 0.00 H new ATOM 0 HB3 PRO A 2 6.505 -2.304 -8.140 1.00 0.00 H new ATOM 0 HG2 PRO A 2 4.974 0.222 -8.728 1.00 0.00 H new ATOM 0 HG3 PRO A 2 4.753 -1.380 -9.402 1.00 0.00 H new ATOM 0 HD2 PRO A 2 3.150 -0.436 -7.414 1.00 0.00 H new ATOM 0 HD3 PRO A 2 3.534 -2.141 -7.548 1.00 0.00 H new ATOM 37 N ALA A 3 8.010 0.618 -6.505 1.00 0.00 N ATOM 38 CA ALA A 3 8.673 1.890 -6.244 1.00 0.00 C ATOM 39 C ALA A 3 8.394 2.893 -7.358 1.00 0.00 C ATOM 40 O ALA A 3 9.012 3.956 -7.418 1.00 0.00 O ATOM 41 CB ALA A 3 10.171 1.681 -6.082 1.00 0.00 C ATOM 0 H ALA A 3 8.574 -0.053 -7.027 1.00 0.00 H new ATOM 0 HA ALA A 3 8.272 2.297 -5.316 1.00 0.00 H new ATOM 0 HB1 ALA A 3 10.653 2.639 -5.888 1.00 0.00 H new ATOM 0 HB2 ALA A 3 10.356 1.006 -5.247 1.00 0.00 H new ATOM 0 HB3 ALA A 3 10.579 1.248 -6.996 1.00 0.00 H new ATOM 47 N TRP A 4 7.461 2.548 -8.238 1.00 0.00 N ATOM 48 CA TRP A 4 7.102 3.420 -9.351 1.00 0.00 C ATOM 49 C TRP A 4 5.746 4.076 -9.113 1.00 0.00 C ATOM 50 O TRP A 4 5.567 5.265 -9.375 1.00 0.00 O ATOM 51 CB TRP A 4 7.076 2.626 -10.659 1.00 0.00 C ATOM 52 CG TRP A 4 7.803 1.319 -10.575 1.00 0.00 C ATOM 53 CD1 TRP A 4 9.084 1.120 -10.145 1.00 0.00 C ATOM 54 CD2 TRP A 4 7.293 0.029 -10.932 1.00 0.00 C ATOM 55 NE1 TRP A 4 9.401 -0.216 -10.214 1.00 0.00 N ATOM 56 CE2 TRP A 4 8.319 -0.906 -10.692 1.00 0.00 C ATOM 57 CE3 TRP A 4 6.069 -0.426 -11.428 1.00 0.00 C ATOM 58 CZ2 TRP A 4 8.156 -2.267 -10.933 1.00 0.00 C ATOM 59 CZ3 TRP A 4 5.909 -1.778 -11.667 1.00 0.00 C ATOM 60 CH2 TRP A 4 6.947 -2.686 -11.419 1.00 0.00 C ATOM 0 H TRP A 4 6.940 1.672 -8.203 1.00 0.00 H new ATOM 0 HA TRP A 4 7.856 4.204 -9.424 1.00 0.00 H new ATOM 0 HB2 TRP A 4 6.040 2.440 -10.942 1.00 0.00 H new ATOM 0 HB3 TRP A 4 7.519 3.230 -11.451 1.00 0.00 H new ATOM 0 HD1 TRP A 4 9.750 1.898 -9.801 1.00 0.00 H new ATOM 0 HE1 TRP A 4 10.297 -0.627 -9.952 1.00 0.00 H new ATOM 0 HE3 TRP A 4 5.263 0.266 -11.621 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 8.955 -2.968 -10.743 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 4.967 -2.141 -12.052 1.00 0.00 H new ATOM 0 HH2 TRP A 4 6.790 -3.736 -11.615 1.00 0.00 H new ATOM 71 N CYS A 5 4.794 3.293 -8.616 1.00 0.00 N ATOM 72 CA CYS A 5 3.454 3.798 -8.342 1.00 0.00 C ATOM 73 C CYS A 5 3.355 4.332 -6.916 1.00 0.00 C ATOM 74 O CYS A 5 4.364 4.484 -6.228 1.00 0.00 O ATOM 75 CB CYS A 5 2.417 2.694 -8.559 1.00 0.00 C ATOM 76 SG CYS A 5 2.671 1.722 -10.078 1.00 0.00 S ATOM 0 H CYS A 5 4.926 2.306 -8.395 1.00 0.00 H new ATOM 0 HA CYS A 5 3.253 4.617 -9.032 1.00 0.00 H new ATOM 0 HB2 CYS A 5 2.435 2.020 -7.702 1.00 0.00 H new ATOM 0 HB3 CYS A 5 1.425 3.144 -8.590 1.00 0.00 H new ATOM 81 N TRP A 6 2.132 4.615 -6.481 1.00 0.00 N ATOM 82 CA TRP A 6 1.901 5.133 -5.137 1.00 0.00 C ATOM 83 C TRP A 6 0.461 4.888 -4.700 1.00 0.00 C ATOM 84 O TRP A 6 0.210 4.426 -3.587 1.00 0.00 O ATOM 85 CB TRP A 6 2.215 6.629 -5.083 1.00 0.00 C ATOM 86 CG TRP A 6 2.945 7.038 -3.839 1.00 0.00 C ATOM 87 CD1 TRP A 6 4.277 7.312 -3.723 1.00 0.00 C ATOM 88 CD2 TRP A 6 2.381 7.216 -2.535 1.00 0.00 C ATOM 89 NE1 TRP A 6 4.577 7.650 -2.425 1.00 0.00 N ATOM 90 CE2 TRP A 6 3.430 7.600 -1.677 1.00 0.00 C ATOM 91 CE3 TRP A 6 1.092 7.092 -2.009 1.00 0.00 C ATOM 92 CZ2 TRP A 6 3.228 7.858 -0.324 1.00 0.00 C ATOM 93 CZ3 TRP A 6 0.894 7.348 -0.666 1.00 0.00 C ATOM 94 CH2 TRP A 6 1.956 7.728 0.164 1.00 0.00 C ATOM 0 H TRP A 6 1.286 4.495 -7.038 1.00 0.00 H new ATOM 0 HA TRP A 6 2.565 4.605 -4.452 1.00 0.00 H new ATOM 0 HB2 TRP A 6 2.814 6.899 -5.953 1.00 0.00 H new ATOM 0 HB3 TRP A 6 1.284 7.191 -5.151 1.00 0.00 H new ATOM 0 HD1 TRP A 6 4.991 7.269 -4.532 1.00 0.00 H new ATOM 0 HE1 TRP A 6 5.503 7.898 -2.075 1.00 0.00 H new ATOM 0 HE3 TRP A 6 0.266 6.801 -2.641 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 4.046 8.150 0.318 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -0.098 7.253 -0.249 1.00 0.00 H new ATOM 0 HH2 TRP A 6 1.768 7.922 1.210 1.00 0.00 H new ATOM 105 N TYR A 7 -0.482 5.199 -5.583 1.00 0.00 N ATOM 106 CA TYR A 7 -1.898 5.014 -5.287 1.00 0.00 C ATOM 107 C TYR A 7 -2.751 5.269 -6.525 1.00 0.00 C ATOM 108 O TYR A 7 -2.236 5.377 -7.639 1.00 0.00 O ATOM 109 CB TYR A 7 -2.329 5.948 -4.155 1.00 0.00 C ATOM 110 CG TYR A 7 -3.233 5.288 -3.137 1.00 0.00 C ATOM 111 CD1 TYR A 7 -2.850 4.117 -2.495 1.00 0.00 C ATOM 112 CD2 TYR A 7 -4.468 5.838 -2.817 1.00 0.00 C ATOM 113 CE1 TYR A 7 -3.673 3.511 -1.565 1.00 0.00 C ATOM 114 CE2 TYR A 7 -5.296 5.239 -1.887 1.00 0.00 C ATOM 115 CZ TYR A 7 -4.894 4.076 -1.264 1.00 0.00 C ATOM 116 OH TYR A 7 -5.716 3.476 -0.338 1.00 0.00 O ATOM 0 H TYR A 7 -0.291 5.580 -6.510 1.00 0.00 H new ATOM 0 HA TYR A 7 -2.046 3.981 -4.973 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -1.441 6.326 -3.649 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -2.844 6.809 -4.582 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -1.893 3.673 -2.727 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -4.786 6.749 -3.303 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -3.361 2.600 -1.077 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -6.253 5.679 -1.649 1.00 0.00 H new ATOM 0 HH TYR A 7 -6.538 4.001 -0.241 1.00 0.00 H new ATOM 126 N THR A 8 -4.062 5.365 -6.323 1.00 0.00 N ATOM 127 CA THR A 8 -4.989 5.607 -7.422 1.00 0.00 C ATOM 128 C THR A 8 -5.349 7.084 -7.522 1.00 0.00 C ATOM 129 O THR A 8 -6.402 7.443 -8.051 1.00 0.00 O ATOM 130 CB THR A 8 -6.281 4.785 -7.257 1.00 0.00 C ATOM 131 OG1 THR A 8 -5.971 3.480 -6.756 1.00 0.00 O ATOM 132 CG2 THR A 8 -7.017 4.663 -8.583 1.00 0.00 C ATOM 0 H THR A 8 -4.505 5.279 -5.408 1.00 0.00 H new ATOM 0 HA THR A 8 -4.484 5.297 -8.337 1.00 0.00 H new ATOM 0 HB THR A 8 -6.926 5.302 -6.547 1.00 0.00 H new ATOM 0 HG1 THR A 8 -6.798 2.964 -6.652 1.00 0.00 H new ATOM 0 HG21 THR A 8 -7.926 4.078 -8.442 1.00 0.00 H new ATOM 0 HG22 THR A 8 -7.277 5.657 -8.947 1.00 0.00 H new ATOM 0 HG23 THR A 8 -6.375 4.166 -9.311 1.00 0.00 H new ATOM 140 N LEU A 9 -4.469 7.939 -7.012 1.00 0.00 N ATOM 141 CA LEU A 9 -4.694 9.380 -7.044 1.00 0.00 C ATOM 142 C LEU A 9 -4.627 9.909 -8.473 1.00 0.00 C ATOM 143 O LEU A 9 -5.269 10.904 -8.808 1.00 0.00 O ATOM 144 CB LEU A 9 -3.661 10.097 -6.174 1.00 0.00 C ATOM 145 CG LEU A 9 -4.080 10.378 -4.730 1.00 0.00 C ATOM 146 CD1 LEU A 9 -3.025 9.870 -3.760 1.00 0.00 C ATOM 147 CD2 LEU A 9 -4.323 11.866 -4.525 1.00 0.00 C ATOM 0 H LEU A 9 -3.593 7.659 -6.571 1.00 0.00 H new ATOM 0 HA LEU A 9 -5.691 9.576 -6.649 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -2.751 9.498 -6.157 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -3.410 11.045 -6.650 1.00 0.00 H new ATOM 0 HG LEU A 9 -5.012 9.848 -4.532 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -3.340 10.079 -2.738 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -2.900 8.795 -3.889 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -2.078 10.372 -3.957 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -4.620 12.047 -3.492 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -3.408 12.417 -4.741 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -5.115 12.201 -5.195 1.00 0.00 H new ATOM 159 N ALA A 10 -3.846 9.235 -9.312 1.00 0.00 N ATOM 160 CA ALA A 10 -3.698 9.635 -10.706 1.00 0.00 C ATOM 161 C ALA A 10 -3.042 11.007 -10.817 1.00 0.00 C ATOM 162 O ALA A 10 -3.651 11.959 -11.303 1.00 0.00 O ATOM 163 CB ALA A 10 -5.052 9.638 -11.401 1.00 0.00 C ATOM 0 H ALA A 10 -3.306 8.410 -9.050 1.00 0.00 H new ATOM 0 HA ALA A 10 -3.050 8.910 -11.199 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -4.926 9.939 -12.441 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -5.483 8.638 -11.362 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -5.717 10.340 -10.898 1.00 0.00 H new ATOM 169 N MET A 11 -1.796 11.100 -10.363 1.00 0.00 N ATOM 170 CA MET A 11 -1.058 12.356 -10.412 1.00 0.00 C ATOM 171 C MET A 11 -1.078 12.944 -11.820 1.00 0.00 C ATOM 172 O MET A 11 -1.704 13.976 -12.064 1.00 0.00 O ATOM 173 CB MET A 11 0.387 12.141 -9.957 1.00 0.00 C ATOM 174 CG MET A 11 0.503 11.542 -8.565 1.00 0.00 C ATOM 175 SD MET A 11 0.221 12.755 -7.261 1.00 0.00 S ATOM 176 CE MET A 11 -0.998 11.902 -6.263 1.00 0.00 C ATOM 0 H MET A 11 -1.277 10.321 -9.958 1.00 0.00 H new ATOM 0 HA MET A 11 -1.543 13.060 -9.736 1.00 0.00 H new ATOM 0 HB2 MET A 11 0.890 11.486 -10.669 1.00 0.00 H new ATOM 0 HB3 MET A 11 0.912 13.096 -9.977 1.00 0.00 H new ATOM 0 HG2 MET A 11 -0.217 10.730 -8.462 1.00 0.00 H new ATOM 0 HG3 MET A 11 1.495 11.107 -8.443 1.00 0.00 H new ATOM 0 HE1 MET A 11 -1.963 12.400 -6.363 1.00 0.00 H new ATOM 0 HE2 MET A 11 -1.086 10.869 -6.600 1.00 0.00 H new ATOM 0 HE3 MET A 11 -0.688 11.917 -5.218 1.00 0.00 H new ATOM 186 N CYS A 12 -0.388 12.281 -12.742 1.00 0.00 N ATOM 187 CA CYS A 12 -0.326 12.738 -14.126 1.00 0.00 C ATOM 188 C CYS A 12 -1.727 12.928 -14.699 1.00 0.00 C ATOM 189 O CYS A 12 -2.689 12.321 -14.231 1.00 0.00 O ATOM 190 CB CYS A 12 0.455 11.738 -14.980 1.00 0.00 C ATOM 191 SG CYS A 12 -0.437 10.183 -15.307 1.00 0.00 S ATOM 0 H CYS A 12 0.136 11.426 -12.556 1.00 0.00 H new ATOM 0 HA CYS A 12 0.188 13.699 -14.143 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.706 12.207 -15.931 1.00 0.00 H new ATOM 0 HB3 CYS A 12 1.396 11.507 -14.480 1.00 0.00 H new ATOM 196 N GLY A 13 -1.834 13.777 -15.717 1.00 0.00 N ATOM 197 CA GLY A 13 -3.120 14.033 -16.339 1.00 0.00 C ATOM 198 C GLY A 13 -3.735 15.341 -15.882 1.00 0.00 C ATOM 199 O GLY A 13 -4.410 16.020 -16.655 1.00 0.00 O ATOM 0 H GLY A 13 -1.052 14.292 -16.122 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -2.999 14.051 -17.422 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -3.801 13.214 -16.108 1.00 0.00 H new ATOM 203 N ALA A 14 -3.502 15.695 -14.623 1.00 0.00 N ATOM 204 CA ALA A 14 -4.037 16.930 -14.065 1.00 0.00 C ATOM 205 C ALA A 14 -2.994 18.043 -14.093 1.00 0.00 C ATOM 206 O ALA A 14 -3.058 18.986 -13.307 1.00 0.00 O ATOM 207 CB ALA A 14 -4.527 16.699 -12.643 1.00 0.00 C ATOM 0 H ALA A 14 -2.946 15.143 -13.970 1.00 0.00 H new ATOM 0 HA ALA A 14 -4.880 17.242 -14.682 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -4.924 17.630 -12.239 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -5.311 15.942 -12.647 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -3.697 16.359 -12.023 1.00 0.00 H new ATOM 213 N GLY A 15 -2.034 17.924 -15.005 1.00 0.00 N ATOM 214 CA GLY A 15 -0.990 18.926 -15.118 1.00 0.00 C ATOM 215 C GLY A 15 0.303 18.493 -14.457 1.00 0.00 C ATOM 216 O GLY A 15 1.356 19.087 -14.690 1.00 0.00 O ATOM 0 H GLY A 15 -1.961 17.152 -15.667 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -0.804 19.135 -16.171 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -1.333 19.856 -14.664 1.00 0.00 H new ATOM 220 N TYR A 16 0.225 17.458 -13.629 1.00 0.00 N ATOM 221 CA TYR A 16 1.398 16.948 -12.928 1.00 0.00 C ATOM 222 C TYR A 16 2.507 16.590 -13.913 1.00 0.00 C ATOM 223 O TYR A 16 3.691 16.656 -13.582 1.00 0.00 O ATOM 224 CB TYR A 16 1.026 15.722 -12.093 1.00 0.00 C ATOM 225 CG TYR A 16 0.727 16.044 -10.646 1.00 0.00 C ATOM 226 CD1 TYR A 16 -0.457 16.673 -10.284 1.00 0.00 C ATOM 227 CD2 TYR A 16 1.629 15.717 -9.640 1.00 0.00 C ATOM 228 CE1 TYR A 16 -0.734 16.969 -8.963 1.00 0.00 C ATOM 229 CE2 TYR A 16 1.360 16.007 -8.317 1.00 0.00 C ATOM 230 CZ TYR A 16 0.178 16.634 -7.983 1.00 0.00 C ATOM 231 OH TYR A 16 -0.095 16.926 -6.667 1.00 0.00 O ATOM 0 H TYR A 16 -0.639 16.955 -13.426 1.00 0.00 H new ATOM 0 HA TYR A 16 1.764 17.732 -12.265 1.00 0.00 H new ATOM 0 HB2 TYR A 16 0.155 15.241 -12.537 1.00 0.00 H new ATOM 0 HB3 TYR A 16 1.844 15.002 -12.135 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -1.174 16.935 -11.048 1.00 0.00 H new ATOM 0 HD2 TYR A 16 2.557 15.227 -9.898 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -1.659 17.460 -8.699 1.00 0.00 H new ATOM 0 HE2 TYR A 16 2.071 15.744 -7.548 1.00 0.00 H new ATOM 0 HH TYR A 16 0.648 16.624 -6.104 1.00 0.00 H new ATOM 241 N ASP A 17 2.114 16.211 -15.124 1.00 0.00 N ATOM 242 CA ASP A 17 3.074 15.843 -16.158 1.00 0.00 C ATOM 243 C ASP A 17 2.842 16.657 -17.428 1.00 0.00 C ATOM 244 O ASP A 17 2.009 17.562 -17.453 1.00 0.00 O ATOM 245 CB ASP A 17 2.973 14.349 -16.470 1.00 0.00 C ATOM 246 CG ASP A 17 3.330 13.484 -15.277 1.00 0.00 C ATOM 247 OD1 ASP A 17 2.676 13.627 -14.223 1.00 0.00 O ATOM 248 OD2 ASP A 17 4.263 12.663 -15.399 1.00 0.00 O ATOM 0 H ASP A 17 1.138 16.151 -15.414 1.00 0.00 H new ATOM 0 HA ASP A 17 4.075 16.061 -15.785 1.00 0.00 H new ATOM 0 HB2 ASP A 17 1.959 14.116 -16.794 1.00 0.00 H new ATOM 0 HB3 ASP A 17 3.636 14.109 -17.301 1.00 0.00 H new ATOM 253 N SER A 18 3.586 16.328 -18.479 1.00 0.00 N ATOM 254 CA SER A 18 3.466 17.031 -19.751 1.00 0.00 C ATOM 255 C SER A 18 2.323 16.457 -20.583 1.00 0.00 C ATOM 256 O SER A 18 2.621 15.483 -21.273 1.00 0.00 O ATOM 257 CB SER A 18 4.777 16.942 -20.534 1.00 0.00 C ATOM 258 OG SER A 18 5.715 17.897 -20.070 1.00 0.00 O ATOM 0 H SER A 18 4.278 15.579 -18.475 1.00 0.00 H new ATOM 0 HA SER A 18 3.249 18.078 -19.540 1.00 0.00 H new ATOM 0 HB2 SER A 18 5.195 15.940 -20.436 1.00 0.00 H new ATOM 0 HB3 SER A 18 4.583 17.104 -21.594 1.00 0.00 H new ATOM 263 N GLY A 19 1.189 16.498 -19.866 1.00 0.00 N ATOM 264 CA GLY A 19 0.238 15.403 -19.904 1.00 0.00 C ATOM 265 C GLY A 19 0.851 14.121 -20.432 1.00 0.00 C ATOM 266 O GLY A 19 0.640 13.752 -21.588 1.00 0.00 O ATOM 0 H GLY A 19 0.920 17.275 -19.262 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -0.152 15.229 -18.901 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -0.609 15.683 -20.531 1.00 0.00 H new ATOM 270 N THR A 20 1.616 13.439 -19.585 1.00 0.00 N ATOM 271 CA THR A 20 2.264 12.193 -19.973 1.00 0.00 C ATOM 272 C THR A 20 2.472 11.283 -18.768 1.00 0.00 C ATOM 273 O THR A 20 2.854 11.740 -17.690 1.00 0.00 O ATOM 274 CB THR A 20 3.625 12.454 -20.646 1.00 0.00 C ATOM 275 OG1 THR A 20 4.095 11.260 -21.281 1.00 0.00 O ATOM 276 CG2 THR A 20 4.650 12.930 -19.627 1.00 0.00 C ATOM 0 H THR A 20 1.802 13.729 -18.625 1.00 0.00 H new ATOM 0 HA THR A 20 1.602 11.701 -20.686 1.00 0.00 H new ATOM 0 HB THR A 20 3.491 13.234 -21.395 1.00 0.00 H new ATOM 0 HG1 THR A 20 4.960 11.435 -21.708 1.00 0.00 H new ATOM 0 HG21 THR A 20 5.603 13.108 -20.125 1.00 0.00 H new ATOM 0 HG22 THR A 20 4.303 13.855 -19.167 1.00 0.00 H new ATOM 0 HG23 THR A 20 4.779 12.168 -18.858 1.00 0.00 H new ATOM 284 N CYS A 21 2.220 9.992 -18.957 1.00 0.00 N ATOM 285 CA CYS A 21 2.380 9.016 -17.886 1.00 0.00 C ATOM 286 C CYS A 21 3.295 7.875 -18.321 1.00 0.00 C ATOM 287 O CYS A 21 3.859 7.901 -19.415 1.00 0.00 O ATOM 288 CB CYS A 21 1.018 8.460 -17.466 1.00 0.00 C ATOM 289 SG CYS A 21 -0.265 9.733 -17.235 1.00 0.00 S ATOM 0 H CYS A 21 1.904 9.597 -19.843 1.00 0.00 H new ATOM 0 HA CYS A 21 2.837 9.520 -17.035 1.00 0.00 H new ATOM 0 HB2 CYS A 21 0.679 7.750 -18.220 1.00 0.00 H new ATOM 0 HB3 CYS A 21 1.135 7.904 -16.536 1.00 0.00 H new ATOM 294 N ASP A 22 3.437 6.876 -17.457 1.00 0.00 N ATOM 295 CA ASP A 22 4.283 5.725 -17.752 1.00 0.00 C ATOM 296 C ASP A 22 3.835 4.504 -16.955 1.00 0.00 C ATOM 297 O ASP A 22 3.210 3.592 -17.496 1.00 0.00 O ATOM 298 CB ASP A 22 5.745 6.046 -17.440 1.00 0.00 C ATOM 299 CG ASP A 22 6.579 6.222 -18.693 1.00 0.00 C ATOM 300 OD1 ASP A 22 6.459 5.382 -19.610 1.00 0.00 O ATOM 301 OD2 ASP A 22 7.353 7.200 -18.758 1.00 0.00 O ATOM 0 H ASP A 22 2.978 6.840 -16.547 1.00 0.00 H new ATOM 0 HA ASP A 22 4.189 5.498 -18.814 1.00 0.00 H new ATOM 0 HB2 ASP A 22 5.795 6.957 -16.843 1.00 0.00 H new ATOM 0 HB3 ASP A 22 6.169 5.245 -16.835 1.00 0.00 H new ATOM 306 N TYR A 23 4.160 4.493 -15.667 1.00 0.00 N ATOM 307 CA TYR A 23 3.795 3.383 -14.796 1.00 0.00 C ATOM 308 C TYR A 23 2.280 3.274 -14.658 1.00 0.00 C ATOM 309 O TYR A 23 1.746 2.201 -14.378 1.00 0.00 O ATOM 310 CB TYR A 23 4.433 3.558 -13.416 1.00 0.00 C ATOM 311 CG TYR A 23 5.893 3.948 -13.469 1.00 0.00 C ATOM 312 CD1 TYR A 23 6.810 3.185 -14.181 1.00 0.00 C ATOM 313 CD2 TYR A 23 6.355 5.079 -12.807 1.00 0.00 C ATOM 314 CE1 TYR A 23 8.145 3.537 -14.232 1.00 0.00 C ATOM 315 CE2 TYR A 23 7.687 5.439 -12.853 1.00 0.00 C ATOM 316 CZ TYR A 23 8.579 4.665 -13.567 1.00 0.00 C ATOM 317 OH TYR A 23 9.907 5.020 -13.614 1.00 0.00 O ATOM 0 H TYR A 23 4.676 5.241 -15.203 1.00 0.00 H new ATOM 0 HA TYR A 23 4.168 2.463 -15.247 1.00 0.00 H new ATOM 0 HB2 TYR A 23 3.882 4.320 -12.864 1.00 0.00 H new ATOM 0 HB3 TYR A 23 4.334 2.627 -12.859 1.00 0.00 H new ATOM 0 HD1 TYR A 23 6.474 2.302 -14.703 1.00 0.00 H new ATOM 0 HD2 TYR A 23 5.660 5.687 -12.247 1.00 0.00 H new ATOM 0 HE1 TYR A 23 8.845 2.932 -14.789 1.00 0.00 H new ATOM 0 HE2 TYR A 23 8.029 6.322 -12.333 1.00 0.00 H new ATOM 0 HH TYR A 23 10.045 5.839 -13.094 1.00 0.00 H new ATOM 327 N MET A 24 1.592 4.394 -14.857 1.00 0.00 N ATOM 328 CA MET A 24 0.138 4.425 -14.757 1.00 0.00 C ATOM 329 C MET A 24 -0.499 3.530 -15.815 1.00 0.00 C ATOM 330 O MET A 24 -1.440 2.788 -15.530 1.00 0.00 O ATOM 331 CB MET A 24 -0.375 5.858 -14.910 1.00 0.00 C ATOM 332 CG MET A 24 -0.100 6.734 -13.698 1.00 0.00 C ATOM 333 SD MET A 24 1.499 7.563 -13.789 1.00 0.00 S ATOM 334 CE MET A 24 2.489 6.505 -12.736 1.00 0.00 C ATOM 0 H MET A 24 2.018 5.291 -15.088 1.00 0.00 H new ATOM 0 HA MET A 24 -0.141 4.050 -13.772 1.00 0.00 H new ATOM 0 HB2 MET A 24 0.088 6.310 -15.787 1.00 0.00 H new ATOM 0 HB3 MET A 24 -1.449 5.833 -15.094 1.00 0.00 H new ATOM 0 HG2 MET A 24 -0.888 7.482 -13.609 1.00 0.00 H new ATOM 0 HG3 MET A 24 -0.137 6.122 -12.796 1.00 0.00 H new ATOM 0 HE1 MET A 24 3.432 6.278 -13.233 1.00 0.00 H new ATOM 0 HE2 MET A 24 2.689 7.014 -11.793 1.00 0.00 H new ATOM 0 HE3 MET A 24 1.949 5.578 -12.541 1.00 0.00 H new ATOM 344 N TYR A 25 0.018 3.604 -17.036 1.00 0.00 N ATOM 345 CA TYR A 25 -0.503 2.802 -18.137 1.00 0.00 C ATOM 346 C TYR A 25 -0.224 1.320 -17.910 1.00 0.00 C ATOM 347 O TYR A 25 -0.737 0.463 -18.630 1.00 0.00 O ATOM 348 CB TYR A 25 0.117 3.252 -19.461 1.00 0.00 C ATOM 349 CG TYR A 25 -0.513 4.503 -20.031 1.00 0.00 C ATOM 350 CD1 TYR A 25 -0.580 5.673 -19.284 1.00 0.00 C ATOM 351 CD2 TYR A 25 -1.043 4.515 -21.315 1.00 0.00 C ATOM 352 CE1 TYR A 25 -1.156 6.818 -19.800 1.00 0.00 C ATOM 353 CE2 TYR A 25 -1.619 5.655 -21.840 1.00 0.00 C ATOM 354 CZ TYR A 25 -1.673 6.804 -21.079 1.00 0.00 C ATOM 355 OH TYR A 25 -2.248 7.942 -21.597 1.00 0.00 O ATOM 0 H TYR A 25 0.798 4.211 -17.289 1.00 0.00 H new ATOM 0 HA TYR A 25 -1.582 2.948 -18.181 1.00 0.00 H new ATOM 0 HB2 TYR A 25 1.183 3.427 -19.312 1.00 0.00 H new ATOM 0 HB3 TYR A 25 0.025 2.445 -20.188 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -0.175 5.687 -18.283 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -1.004 3.617 -21.913 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -1.201 7.719 -19.206 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -2.025 5.647 -22.841 1.00 0.00 H new ATOM 0 HH TYR A 25 -2.562 7.764 -22.508 1.00 0.00 H new ATOM 365 N SER A 26 0.592 1.025 -16.903 1.00 0.00 N ATOM 366 CA SER A 26 0.942 -0.354 -16.582 1.00 0.00 C ATOM 367 C SER A 26 -0.099 -0.977 -15.657 1.00 0.00 C ATOM 368 O SER A 26 0.207 -1.879 -14.877 1.00 0.00 O ATOM 369 CB SER A 26 2.323 -0.412 -15.926 1.00 0.00 C ATOM 370 OG SER A 26 2.835 -1.733 -15.931 1.00 0.00 O ATOM 0 H SER A 26 1.023 1.722 -16.296 1.00 0.00 H new ATOM 0 HA SER A 26 0.964 -0.923 -17.511 1.00 0.00 H new ATOM 0 HB2 SER A 26 3.009 0.249 -16.456 1.00 0.00 H new ATOM 0 HB3 SER A 26 2.258 -0.048 -14.901 1.00 0.00 H new ATOM 0 HG SER A 26 2.172 -2.342 -15.544 1.00 0.00 H new ATOM 376 N HIS A 27 -1.332 -0.489 -15.750 1.00 0.00 N ATOM 377 CA HIS A 27 -2.420 -0.998 -14.922 1.00 0.00 C ATOM 378 C HIS A 27 -2.065 -0.906 -13.441 1.00 0.00 C ATOM 379 O HIS A 27 -2.173 -1.886 -12.704 1.00 0.00 O ATOM 380 CB HIS A 27 -2.737 -2.447 -15.293 1.00 0.00 C ATOM 381 CG HIS A 27 -4.162 -2.832 -15.041 1.00 0.00 C ATOM 382 ND1 HIS A 27 -4.529 -3.814 -14.145 1.00 0.00 N ATOM 383 CD2 HIS A 27 -5.314 -2.360 -15.571 1.00 0.00 C ATOM 384 CE1 HIS A 27 -5.844 -3.931 -14.137 1.00 0.00 C ATOM 385 NE2 HIS A 27 -6.345 -3.059 -14.993 1.00 0.00 N ATOM 0 H HIS A 27 -1.603 0.258 -16.390 1.00 0.00 H new ATOM 0 HA HIS A 27 -3.301 -0.383 -15.105 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -2.509 -2.602 -16.348 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -2.084 -3.110 -14.725 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -5.406 -1.579 -16.311 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -6.413 -4.622 -13.533 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -7.336 -2.926 -15.192 1.00 0.00 H new ATOM 393 N CYS A 28 -1.640 0.278 -13.012 1.00 0.00 N ATOM 394 CA CYS A 28 -1.267 0.498 -11.620 1.00 0.00 C ATOM 395 C CYS A 28 -2.192 1.520 -10.965 1.00 0.00 C ATOM 396 O CYS A 28 -2.252 1.623 -9.739 1.00 0.00 O ATOM 397 CB CYS A 28 0.184 0.974 -11.528 1.00 0.00 C ATOM 398 SG CYS A 28 1.084 0.340 -10.076 1.00 0.00 S ATOM 0 H CYS A 28 -1.545 1.100 -13.609 1.00 0.00 H new ATOM 0 HA CYS A 28 -1.366 -0.449 -11.089 1.00 0.00 H new ATOM 0 HB2 CYS A 28 0.713 0.670 -12.431 1.00 0.00 H new ATOM 0 HB3 CYS A 28 0.197 2.064 -11.503 1.00 0.00 H new ATOM 403 N PHE A 29 -2.912 2.274 -11.790 1.00 0.00 N ATOM 404 CA PHE A 29 -3.833 3.288 -11.292 1.00 0.00 C ATOM 405 C PHE A 29 -5.266 2.974 -11.710 1.00 0.00 C ATOM 406 O PHE A 29 -6.221 3.410 -11.069 1.00 0.00 O ATOM 407 CB PHE A 29 -3.430 4.671 -11.808 1.00 0.00 C ATOM 408 CG PHE A 29 -2.269 5.272 -11.070 1.00 0.00 C ATOM 409 CD1 PHE A 29 -1.061 4.598 -10.985 1.00 0.00 C ATOM 410 CD2 PHE A 29 -2.384 6.511 -10.462 1.00 0.00 C ATOM 411 CE1 PHE A 29 0.009 5.148 -10.306 1.00 0.00 C ATOM 412 CE2 PHE A 29 -1.317 7.067 -9.781 1.00 0.00 C ATOM 413 CZ PHE A 29 -0.119 6.385 -9.704 1.00 0.00 C ATOM 0 H PHE A 29 -2.875 2.201 -12.807 1.00 0.00 H new ATOM 0 HA PHE A 29 -3.783 3.285 -10.203 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -3.178 4.596 -12.866 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -4.286 5.342 -11.731 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -0.955 3.631 -11.455 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -3.318 7.049 -10.521 1.00 0.00 H new ATOM 0 HE1 PHE A 29 0.944 4.612 -10.246 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -1.420 8.033 -9.310 1.00 0.00 H new ATOM 0 HZ PHE A 29 0.717 6.818 -9.174 1.00 0.00 H new ATOM 423 N GLY A 30 -5.407 2.213 -12.792 1.00 0.00 N ATOM 424 CA GLY A 30 -6.726 1.853 -13.279 1.00 0.00 C ATOM 425 C GLY A 30 -7.331 2.926 -14.162 1.00 0.00 C ATOM 426 O GLY A 30 -8.552 3.054 -14.249 1.00 0.00 O ATOM 0 H GLY A 30 -4.631 1.840 -13.339 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -6.661 0.920 -13.839 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -7.386 1.670 -12.431 1.00 0.00 H new ATOM 430 N VAL A 31 -6.474 3.701 -14.820 1.00 0.00 N ATOM 431 CA VAL A 31 -6.930 4.770 -15.701 1.00 0.00 C ATOM 432 C VAL A 31 -6.848 4.348 -17.163 1.00 0.00 C ATOM 433 O VAL A 31 -7.674 4.750 -17.984 1.00 0.00 O ATOM 434 CB VAL A 31 -6.103 6.054 -15.501 1.00 0.00 C ATOM 435 CG1 VAL A 31 -6.242 6.562 -14.074 1.00 0.00 C ATOM 436 CG2 VAL A 31 -4.643 5.806 -15.848 1.00 0.00 C ATOM 0 H VAL A 31 -5.460 3.608 -14.759 1.00 0.00 H new ATOM 0 HA VAL A 31 -7.969 4.973 -15.442 1.00 0.00 H new ATOM 0 HB VAL A 31 -6.487 6.822 -16.173 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -5.651 7.470 -13.952 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -7.289 6.780 -13.866 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -5.885 5.801 -13.380 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -4.073 6.724 -15.701 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -4.244 5.024 -15.203 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -4.565 5.493 -16.889 1.00 0.00 H new ATOM 446 N LYS A 32 -5.847 3.536 -17.484 1.00 0.00 N ATOM 447 CA LYS A 32 -5.657 3.057 -18.848 1.00 0.00 C ATOM 448 C LYS A 32 -6.818 2.167 -19.280 1.00 0.00 C ATOM 449 O LYS A 32 -7.453 1.513 -18.452 1.00 0.00 O ATOM 450 CB LYS A 32 -4.340 2.285 -18.960 1.00 0.00 C ATOM 451 CG LYS A 32 -3.814 2.181 -20.381 1.00 0.00 C ATOM 452 CD LYS A 32 -4.131 0.829 -20.996 1.00 0.00 C ATOM 453 CE LYS A 32 -3.359 -0.289 -20.313 1.00 0.00 C ATOM 454 NZ LYS A 32 -2.343 -0.895 -21.217 1.00 0.00 N ATOM 0 H LYS A 32 -5.154 3.195 -16.818 1.00 0.00 H new ATOM 0 HA LYS A 32 -5.622 3.923 -19.509 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -3.589 2.773 -18.338 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -4.482 1.281 -18.560 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -4.253 2.971 -20.991 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -2.735 2.339 -20.383 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -5.201 0.634 -20.918 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -3.887 0.845 -22.058 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -2.866 0.102 -19.423 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -4.054 -1.060 -19.980 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -1.839 -1.653 -20.714 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -2.816 -1.291 -22.055 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -1.664 -0.166 -21.515 1.00 0.00 H new ATOM 468 N HIS A 33 -7.091 2.147 -20.581 1.00 0.00 N ATOM 469 CA HIS A 33 -8.175 1.336 -21.122 1.00 0.00 C ATOM 470 C HIS A 33 -7.629 0.220 -22.008 1.00 0.00 C ATOM 471 O HIS A 33 -6.730 0.443 -22.820 1.00 0.00 O ATOM 472 CB HIS A 33 -9.144 2.209 -21.921 1.00 0.00 C ATOM 473 CG HIS A 33 -10.298 2.717 -21.112 1.00 0.00 C ATOM 474 ND1 HIS A 33 -11.391 1.941 -20.791 1.00 0.00 N ATOM 475 CD2 HIS A 33 -10.524 3.931 -20.557 1.00 0.00 C ATOM 476 CE1 HIS A 33 -12.241 2.655 -20.075 1.00 0.00 C ATOM 477 NE2 HIS A 33 -11.738 3.867 -19.919 1.00 0.00 N ATOM 0 H HIS A 33 -6.576 2.683 -21.280 1.00 0.00 H new ATOM 0 HA HIS A 33 -8.709 0.884 -20.286 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -8.599 3.058 -22.335 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -9.527 1.634 -22.764 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -9.871 4.790 -20.607 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -13.186 2.308 -19.684 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -12.180 4.631 -19.408 1.00 0.00 H new ATOM 485 N SER A 34 -8.176 -0.980 -21.845 1.00 0.00 N ATOM 486 CA SER A 34 -7.741 -2.131 -22.627 1.00 0.00 C ATOM 487 C SER A 34 -7.782 -1.821 -24.120 1.00 0.00 C ATOM 488 O SER A 34 -8.666 -1.107 -24.593 1.00 0.00 O ATOM 489 CB SER A 34 -8.622 -3.344 -22.322 1.00 0.00 C ATOM 490 OG SER A 34 -7.892 -4.551 -22.457 1.00 0.00 O ATOM 0 H SER A 34 -8.921 -1.181 -21.178 1.00 0.00 H new ATOM 0 HA SER A 34 -6.712 -2.359 -22.349 1.00 0.00 H new ATOM 0 HB2 SER A 34 -9.017 -3.265 -21.309 1.00 0.00 H new ATOM 0 HB3 SER A 34 -9.477 -3.355 -22.997 1.00 0.00 H new ATOM 0 HG SER A 34 -8.477 -5.311 -22.255 1.00 0.00 H new ATOM 496 N SER A 35 -6.818 -2.363 -24.857 1.00 0.00 N ATOM 497 CA SER A 35 -6.740 -2.142 -26.297 1.00 0.00 C ATOM 498 C SER A 35 -8.063 -2.493 -26.972 1.00 0.00 C ATOM 499 O SER A 35 -8.943 -3.097 -26.362 1.00 0.00 O ATOM 500 CB SER A 35 -5.609 -2.976 -26.902 1.00 0.00 C ATOM 501 OG SER A 35 -5.859 -4.362 -26.749 1.00 0.00 O ATOM 0 H SER A 35 -6.080 -2.958 -24.481 1.00 0.00 H new ATOM 0 HA SER A 35 -6.533 -1.085 -26.467 1.00 0.00 H new ATOM 0 HB2 SER A 35 -5.503 -2.737 -27.960 1.00 0.00 H new ATOM 0 HB3 SER A 35 -4.666 -2.718 -26.421 1.00 0.00 H new ATOM 0 HG SER A 35 -5.123 -4.873 -27.145 1.00 0.00 H new ATOM 507 N GLY A 36 -8.193 -2.108 -28.238 1.00 0.00 N ATOM 508 CA GLY A 36 -9.410 -2.389 -28.977 1.00 0.00 C ATOM 509 C GLY A 36 -10.262 -1.152 -29.184 1.00 0.00 C ATOM 510 O GLY A 36 -11.104 -0.823 -28.350 1.00 0.00 O ATOM 0 H GLY A 36 -7.478 -1.607 -28.765 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -9.152 -2.815 -29.947 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -9.991 -3.141 -28.442 1.00 0.00 H new ATOM 514 N GLY A 37 -10.041 -0.464 -30.300 1.00 0.00 N ATOM 515 CA GLY A 37 -10.802 0.737 -30.593 1.00 0.00 C ATOM 516 C GLY A 37 -11.045 0.921 -32.078 1.00 0.00 C ATOM 517 O GLY A 37 -10.142 0.730 -32.891 1.00 0.00 O ATOM 0 H GLY A 37 -9.349 -0.716 -31.006 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -11.759 0.692 -30.074 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -10.269 1.605 -30.205 1.00 0.00 H new ATOM 521 N GLY A 38 -12.272 1.292 -32.434 1.00 0.00 N ATOM 522 CA GLY A 38 -12.610 1.494 -33.830 1.00 0.00 C ATOM 523 C GLY A 38 -12.777 2.959 -34.181 1.00 0.00 C ATOM 524 O GLY A 38 -13.619 3.316 -35.004 1.00 0.00 O ATOM 0 H GLY A 38 -13.037 1.456 -31.780 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -11.830 1.061 -34.456 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -13.534 0.962 -34.058 1.00 0.00 H new ATOM 528 N GLY A 39 -11.973 3.812 -33.552 1.00 0.00 N ATOM 529 CA GLY A 39 -12.053 5.237 -33.814 1.00 0.00 C ATOM 530 C GLY A 39 -11.097 5.681 -34.903 1.00 0.00 C ATOM 531 O GLY A 39 -10.335 4.874 -35.436 1.00 0.00 O ATOM 0 H GLY A 39 -11.268 3.541 -32.866 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -13.072 5.493 -34.103 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -11.834 5.785 -32.897 1.00 0.00 H new ATOM 535 N SER A 40 -11.137 6.967 -35.236 1.00 0.00 N ATOM 536 CA SER A 40 -10.271 7.516 -36.272 1.00 0.00 C ATOM 537 C SER A 40 -9.080 8.243 -35.656 1.00 0.00 C ATOM 538 O SER A 40 -9.174 8.795 -34.560 1.00 0.00 O ATOM 539 CB SER A 40 -11.058 8.472 -37.171 1.00 0.00 C ATOM 540 OG SER A 40 -10.452 8.587 -38.447 1.00 0.00 O ATOM 0 H SER A 40 -11.760 7.648 -34.803 1.00 0.00 H new ATOM 0 HA SER A 40 -9.897 6.688 -36.874 1.00 0.00 H new ATOM 0 HB2 SER A 40 -12.081 8.113 -37.282 1.00 0.00 H new ATOM 0 HB3 SER A 40 -11.114 9.454 -36.702 1.00 0.00 H new ATOM 0 HG SER A 40 -10.975 9.202 -39.003 1.00 0.00 H new ATOM 546 N TYR A 41 -7.959 8.240 -36.369 1.00 0.00 N ATOM 547 CA TYR A 41 -6.748 8.897 -35.893 1.00 0.00 C ATOM 548 C TYR A 41 -6.550 10.243 -36.585 1.00 0.00 C ATOM 549 O TYR A 41 -7.116 10.497 -37.648 1.00 0.00 O ATOM 550 CB TYR A 41 -5.530 8.004 -36.132 1.00 0.00 C ATOM 551 CG TYR A 41 -4.416 8.217 -35.132 1.00 0.00 C ATOM 552 CD1 TYR A 41 -3.416 9.153 -35.366 1.00 0.00 C ATOM 553 CD2 TYR A 41 -4.363 7.482 -33.955 1.00 0.00 C ATOM 554 CE1 TYR A 41 -2.396 9.351 -34.455 1.00 0.00 C ATOM 555 CE2 TYR A 41 -3.348 7.674 -33.038 1.00 0.00 C ATOM 556 CZ TYR A 41 -2.367 8.610 -33.292 1.00 0.00 C ATOM 557 OH TYR A 41 -1.353 8.803 -32.382 1.00 0.00 O ATOM 0 H TYR A 41 -7.864 7.790 -37.279 1.00 0.00 H new ATOM 0 HA TYR A 41 -6.857 9.072 -34.823 1.00 0.00 H new ATOM 0 HB2 TYR A 41 -5.843 6.960 -36.097 1.00 0.00 H new ATOM 0 HB3 TYR A 41 -5.146 8.189 -37.135 1.00 0.00 H new ATOM 0 HD1 TYR A 41 -3.436 9.736 -36.275 1.00 0.00 H new ATOM 0 HD2 TYR A 41 -5.129 6.748 -33.753 1.00 0.00 H new ATOM 0 HE1 TYR A 41 -1.626 10.082 -34.653 1.00 0.00 H new ATOM 0 HE2 TYR A 41 -3.323 7.094 -32.127 1.00 0.00 H new ATOM 0 HH TYR A 41 -1.481 8.203 -31.618 1.00 0.00 H new ATOM 567 N HIS A 42 -5.740 11.102 -35.973 1.00 0.00 N ATOM 568 CA HIS A 42 -5.465 12.421 -36.529 1.00 0.00 C ATOM 569 C HIS A 42 -4.185 12.405 -37.359 1.00 0.00 C ATOM 570 O HIS A 42 -3.398 13.351 -37.324 1.00 0.00 O ATOM 571 CB HIS A 42 -5.348 13.456 -35.410 1.00 0.00 C ATOM 572 CG HIS A 42 -6.666 13.846 -34.815 1.00 0.00 C ATOM 573 ND1 HIS A 42 -6.925 13.795 -33.461 1.00 0.00 N ATOM 574 CD2 HIS A 42 -7.801 14.298 -35.397 1.00 0.00 C ATOM 575 CE1 HIS A 42 -8.164 14.197 -33.237 1.00 0.00 C ATOM 576 NE2 HIS A 42 -8.717 14.508 -34.395 1.00 0.00 N ATOM 0 H HIS A 42 -5.263 10.908 -35.092 1.00 0.00 H new ATOM 0 HA HIS A 42 -6.296 12.693 -37.180 1.00 0.00 H new ATOM 0 HB2 HIS A 42 -4.707 13.058 -34.623 1.00 0.00 H new ATOM 0 HB3 HIS A 42 -4.857 14.347 -35.800 1.00 0.00 H new ATOM 0 HD2 HIS A 42 -7.958 14.463 -36.453 1.00 0.00 H new ATOM 0 HE1 HIS A 42 -8.643 14.260 -32.271 1.00 0.00 H new ATOM 0 HE2 HIS A 42 -9.670 14.849 -34.525 1.00 0.00 H new ATOM 584 N CYS A 43 -3.982 11.324 -38.104 1.00 0.00 N ATOM 585 CA CYS A 43 -2.797 11.183 -38.942 1.00 0.00 C ATOM 586 C CYS A 43 -2.626 12.397 -39.851 1.00 0.00 C ATOM 587 O CYS A 43 -1.509 12.891 -39.992 1.00 0.00 O ATOM 588 CB CYS A 43 -2.892 9.910 -39.785 1.00 0.00 C ATOM 589 SG CYS A 43 -2.738 8.369 -38.826 1.00 0.00 S ATOM 0 H CYS A 43 -4.623 10.532 -38.145 1.00 0.00 H new ATOM 0 HA CYS A 43 -1.927 11.115 -38.289 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -3.848 9.905 -40.309 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -2.111 9.932 -40.545 1.00 0.00 H new TER 594 CYS A 43 HETATM 595 C1 NAG A 101 6.260 19.081 -20.573 1.00 0.00 C HETATM 596 C2 NAG A 101 6.746 20.040 -19.486 1.00 0.00 C HETATM 597 C3 NAG A 101 7.244 21.332 -20.142 1.00 0.00 C HETATM 598 C4 NAG A 101 8.284 20.971 -21.209 1.00 0.00 C HETATM 599 C5 NAG A 101 7.681 19.941 -22.166 1.00 0.00 C HETATM 600 C6 NAG A 101 8.703 19.599 -23.253 1.00 0.00 C HETATM 601 C7 NAG A 101 5.434 19.584 -17.484 1.00 0.00 C HETATM 602 C8 NAG A 101 4.299 19.901 -16.546 1.00 0.00 C HETATM 603 N2 NAG A 101 5.643 20.348 -18.574 1.00 0.00 N HETATM 604 O3 NAG A 101 7.841 22.179 -19.160 1.00 0.00 O HETATM 605 O4 NAG A 101 8.652 22.142 -21.938 1.00 0.00 O HETATM 606 O5 NAG A 101 7.338 18.757 -21.449 1.00 0.00 O HETATM 607 O6 NAG A 101 8.141 18.642 -24.152 1.00 0.00 O HETATM 608 O7 NAG A 101 6.162 18.641 -17.258 1.00 0.00 O HETATM 0 HO6 NAG A 101 7.441 18.133 -23.692 1.00 0.00 H new HETATM 0 HO4 NAG A 101 9.579 22.058 -22.246 1.00 0.00 H new HETATM 0 HO3 NAG A 101 8.158 23.002 -19.587 1.00 0.00 H new HETATM 0 HN2 NAG A 101 5.032 21.142 -18.764 1.00 0.00 H new HETATM 0 H83 NAG A 101 4.431 20.904 -16.141 1.00 0.00 H new HETATM 0 H82 NAG A 101 3.354 19.849 -17.087 1.00 0.00 H new HETATM 0 H81 NAG A 101 4.289 19.179 -15.730 1.00 0.00 H new HETATM 0 H62 NAG A 101 8.987 20.500 -23.796 1.00 0.00 H new HETATM 0 H61 NAG A 101 9.611 19.199 -22.801 1.00 0.00 H new HETATM 0 H5 NAG A 101 6.783 20.357 -22.623 1.00 0.00 H new HETATM 0 H4 NAG A 101 9.170 20.555 -20.730 1.00 0.00 H new HETATM 0 H3 NAG A 101 6.406 21.859 -20.598 1.00 0.00 H new HETATM 0 H2 NAG A 101 7.557 19.576 -18.925 1.00 0.00 H new HETATM 623 C1 NAG A 102 -1.445 6.899 -38.476 1.00 0.00 C HETATM 624 C2 NAG A 102 -0.183 6.138 -38.065 1.00 0.00 C HETATM 625 C3 NAG A 102 -0.184 4.763 -38.742 1.00 0.00 C HETATM 626 C4 NAG A 102 -1.508 4.060 -38.421 1.00 0.00 C HETATM 627 C5 NAG A 102 -2.669 4.979 -38.805 1.00 0.00 C HETATM 628 C6 NAG A 102 -3.994 4.270 -38.517 1.00 0.00 C HETATM 629 C7 NAG A 102 1.556 7.794 -37.653 1.00 0.00 C HETATM 630 C8 NAG A 102 2.775 8.566 -38.084 1.00 0.00 C HETATM 631 N2 NAG A 102 1.002 6.889 -38.484 1.00 0.00 N HETATM 632 O3 NAG A 102 0.905 3.979 -38.254 1.00 0.00 O HETATM 633 O4 NAG A 102 -1.597 2.842 -39.162 1.00 0.00 O HETATM 634 O5 NAG A 102 -2.602 6.185 -38.048 1.00 0.00 O HETATM 635 O6 NAG A 102 -5.080 5.124 -38.881 1.00 0.00 O HETATM 636 O7 NAG A 102 1.073 7.986 -36.558 1.00 0.00 O HETATM 0 HO6 NAG A 102 -4.787 6.058 -38.848 1.00 0.00 H new HETATM 0 HO4 NAG A 102 -2.128 2.190 -38.658 1.00 0.00 H new HETATM 0 HO3 NAG A 102 0.897 3.101 -38.690 1.00 0.00 H new HETATM 0 HN2 NAG A 102 1.409 6.727 -39.405 1.00 0.00 H new HETATM 0 H83 NAG A 102 3.588 7.872 -38.297 1.00 0.00 H new HETATM 0 H82 NAG A 102 2.544 9.140 -38.981 1.00 0.00 H new HETATM 0 H81 NAG A 102 3.077 9.245 -37.286 1.00 0.00 H new HETATM 0 H62 NAG A 102 -4.048 3.336 -39.077 1.00 0.00 H new HETATM 0 H61 NAG A 102 -4.059 4.012 -37.460 1.00 0.00 H new HETATM 0 H5 NAG A 102 -2.603 5.218 -39.867 1.00 0.00 H new HETATM 0 H4 NAG A 102 -1.554 3.835 -37.355 1.00 0.00 H new HETATM 0 H3 NAG A 102 -0.075 4.883 -39.820 1.00 0.00 H new HETATM 0 H2 NAG A 102 -0.165 6.015 -36.982 1.00 0.00 H new