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+ 141:sc= -0.216 (180deg=-1.13!) USER MOD Single : A 1 LYS NZ :NH3+ -99:sc= -0.0426 (180deg=-1.45!) 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 180:sc= 0 (180deg=0) 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 148:sc= -0.567 (180deg=-2.77!) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot -54:sc= 0.227 USER MOD Single : A 27 HIS : no HD1:sc= -0.105 X(o=-0.11,f=-0.38) 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 40:sc= 0.371 USER MOD Single : A 35 SER OG : rot 180:sc= 0.0252 USER MOD Single : A 40 SER OG : rot 43:sc= 0.0835 USER MOD Single : A 41 TYR OH : rot 180:sc= 0 USER MOD Single : A 42 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 101 NAG O3 : rot 180:sc= 0 USER MOD Single : A 101 NAG O4 : rot 150:sc= -0.0185 USER MOD Single : A 101 NAG O6 : rot -32:sc= 0.0113 USER MOD Single : A 102 NAG O3 : rot 180:sc= 0 USER MOD Single : A 102 NAG O4 : rot 150:sc= -0.0163 USER MOD Single : A 102 NAG O6 : rot -26:sc= 0.0116 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 1.513 -2.283 -4.622 1.00 0.00 N ATOM 2 CA LYS A 1 2.125 -1.602 -5.756 1.00 0.00 C ATOM 3 C LYS A 1 3.645 -1.591 -5.630 1.00 0.00 C ATOM 4 O LYS A 1 4.202 -1.677 -4.535 1.00 0.00 O ATOM 5 CB LYS A 1 1.601 -0.168 -5.859 1.00 0.00 C ATOM 6 CG LYS A 1 1.780 0.638 -4.584 1.00 0.00 C ATOM 7 CD LYS A 1 0.695 1.691 -4.434 1.00 0.00 C ATOM 8 CE LYS A 1 -0.587 1.095 -3.872 1.00 0.00 C ATOM 9 NZ LYS A 1 -1.773 1.449 -4.700 1.00 0.00 N ATOM 0 H1 LYS A 1 0.648 -1.780 -4.341 1.00 0.00 H new ATOM 0 H2 LYS A 1 1.274 -3.259 -4.891 1.00 0.00 H new ATOM 0 H3 LYS A 1 2.180 -2.297 -3.824 1.00 0.00 H new ATOM 0 HA LYS A 1 1.858 -2.147 -6.662 1.00 0.00 H new ATOM 0 HB2 LYS A 1 2.115 0.340 -6.675 1.00 0.00 H new ATOM 0 HB3 LYS A 1 0.542 -0.195 -6.116 1.00 0.00 H new ATOM 0 HG2 LYS A 1 1.761 -0.031 -3.724 1.00 0.00 H new ATOM 0 HG3 LYS A 1 2.758 1.120 -4.591 1.00 0.00 H new ATOM 0 HD2 LYS A 1 1.047 2.486 -3.776 1.00 0.00 H new ATOM 0 HD3 LYS A 1 0.492 2.146 -5.403 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -0.491 0.010 -3.820 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -0.737 1.451 -2.853 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -2.275 2.248 -4.263 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -1.462 1.716 -5.656 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -2.411 0.630 -4.760 1.00 0.00 H new ATOM 23 N PRO A 2 4.334 -1.482 -6.775 1.00 0.00 N ATOM 24 CA PRO A 2 5.799 -1.456 -6.818 1.00 0.00 C ATOM 25 C PRO A 2 6.373 -0.168 -6.236 1.00 0.00 C ATOM 26 O PRO A 2 5.650 0.632 -5.642 1.00 0.00 O ATOM 27 CB PRO A 2 6.112 -1.552 -8.314 1.00 0.00 C ATOM 28 CG PRO A 2 4.903 -1.004 -8.990 1.00 0.00 C ATOM 29 CD PRO A 2 3.736 -1.376 -8.117 1.00 0.00 C ATOM 0 HA PRO A 2 6.238 -2.257 -6.224 1.00 0.00 H new ATOM 0 HB2 PRO A 2 7.003 -0.978 -8.570 1.00 0.00 H new ATOM 0 HB3 PRO A 2 6.300 -2.583 -8.614 1.00 0.00 H new ATOM 0 HG2 PRO A 2 4.976 0.078 -9.104 1.00 0.00 H new ATOM 0 HG3 PRO A 2 4.791 -1.423 -9.990 1.00 0.00 H new ATOM 0 HD2 PRO A 2 2.953 -0.619 -8.149 1.00 0.00 H new ATOM 0 HD3 PRO A 2 3.283 -2.317 -8.431 1.00 0.00 H new ATOM 37 N ALA A 3 7.676 0.025 -6.411 1.00 0.00 N ATOM 38 CA ALA A 3 8.346 1.217 -5.905 1.00 0.00 C ATOM 39 C ALA A 3 8.327 2.338 -6.938 1.00 0.00 C ATOM 40 O ALA A 3 9.021 3.344 -6.790 1.00 0.00 O ATOM 41 CB ALA A 3 9.777 0.889 -5.505 1.00 0.00 C ATOM 0 H ALA A 3 8.289 -0.628 -6.899 1.00 0.00 H new ATOM 0 HA ALA A 3 7.804 1.561 -5.024 1.00 0.00 H new ATOM 0 HB1 ALA A 3 10.265 1.788 -5.129 1.00 0.00 H new ATOM 0 HB2 ALA A 3 9.771 0.127 -4.726 1.00 0.00 H new ATOM 0 HB3 ALA A 3 10.321 0.517 -6.373 1.00 0.00 H new ATOM 47 N TRP A 4 7.529 2.158 -7.985 1.00 0.00 N ATOM 48 CA TRP A 4 7.421 3.155 -9.044 1.00 0.00 C ATOM 49 C TRP A 4 6.164 4.000 -8.869 1.00 0.00 C ATOM 50 O TRP A 4 6.188 5.215 -9.070 1.00 0.00 O ATOM 51 CB TRP A 4 7.408 2.475 -10.413 1.00 0.00 C ATOM 52 CG TRP A 4 8.063 1.127 -10.414 1.00 0.00 C ATOM 53 CD1 TRP A 4 9.266 0.800 -9.855 1.00 0.00 C ATOM 54 CD2 TRP A 4 7.552 -0.074 -11.003 1.00 0.00 C ATOM 55 NE1 TRP A 4 9.533 -0.532 -10.061 1.00 0.00 N ATOM 56 CE2 TRP A 4 8.498 -1.091 -10.762 1.00 0.00 C ATOM 57 CE3 TRP A 4 6.388 -0.391 -11.708 1.00 0.00 C ATOM 58 CZ2 TRP A 4 8.313 -2.398 -11.203 1.00 0.00 C ATOM 59 CZ3 TRP A 4 6.206 -1.689 -12.145 1.00 0.00 C ATOM 60 CH2 TRP A 4 7.164 -2.680 -11.891 1.00 0.00 C ATOM 0 H TRP A 4 6.948 1.331 -8.123 1.00 0.00 H new ATOM 0 HA TRP A 4 8.289 3.812 -8.981 1.00 0.00 H new ATOM 0 HB2 TRP A 4 6.376 2.370 -10.748 1.00 0.00 H new ATOM 0 HB3 TRP A 4 7.914 3.117 -11.134 1.00 0.00 H new ATOM 0 HD1 TRP A 4 9.912 1.487 -9.329 1.00 0.00 H new ATOM 0 HE1 TRP A 4 10.367 -1.025 -9.743 1.00 0.00 H new ATOM 0 HE3 TRP A 4 5.644 0.365 -11.908 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 9.050 -3.163 -11.009 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 5.310 -1.944 -12.692 1.00 0.00 H new ATOM 0 HH2 TRP A 4 6.992 -3.686 -12.245 1.00 0.00 H new ATOM 71 N CYS A 5 5.067 3.351 -8.495 1.00 0.00 N ATOM 72 CA CYS A 5 3.800 4.042 -8.294 1.00 0.00 C ATOM 73 C CYS A 5 3.701 4.596 -6.875 1.00 0.00 C ATOM 74 O CYS A 5 4.684 4.612 -6.135 1.00 0.00 O ATOM 75 CB CYS A 5 2.629 3.095 -8.566 1.00 0.00 C ATOM 76 SG CYS A 5 2.846 2.050 -10.042 1.00 0.00 S ATOM 0 H CYS A 5 5.030 2.346 -8.325 1.00 0.00 H new ATOM 0 HA CYS A 5 3.755 4.876 -8.995 1.00 0.00 H new ATOM 0 HB2 CYS A 5 2.486 2.453 -7.697 1.00 0.00 H new ATOM 0 HB3 CYS A 5 1.719 3.684 -8.681 1.00 0.00 H new ATOM 81 N TRP A 6 2.509 5.047 -6.504 1.00 0.00 N ATOM 82 CA TRP A 6 2.281 5.601 -5.174 1.00 0.00 C ATOM 83 C TRP A 6 0.865 5.302 -4.695 1.00 0.00 C ATOM 84 O TRP A 6 0.656 4.927 -3.541 1.00 0.00 O ATOM 85 CB TRP A 6 2.523 7.111 -5.180 1.00 0.00 C ATOM 86 CG TRP A 6 3.241 7.602 -3.959 1.00 0.00 C ATOM 87 CD1 TRP A 6 4.538 8.023 -3.886 1.00 0.00 C ATOM 88 CD2 TRP A 6 2.703 7.722 -2.638 1.00 0.00 C ATOM 89 NE1 TRP A 6 4.839 8.397 -2.598 1.00 0.00 N ATOM 90 CE2 TRP A 6 3.729 8.222 -1.814 1.00 0.00 C ATOM 91 CE3 TRP A 6 1.453 7.456 -2.072 1.00 0.00 C ATOM 92 CZ2 TRP A 6 3.543 8.460 -0.455 1.00 0.00 C ATOM 93 CZ3 TRP A 6 1.270 7.693 -0.723 1.00 0.00 C ATOM 94 CH2 TRP A 6 2.309 8.191 0.074 1.00 0.00 C ATOM 0 H TRP A 6 1.685 5.040 -7.105 1.00 0.00 H new ATOM 0 HA TRP A 6 2.984 5.130 -4.486 1.00 0.00 H new ATOM 0 HB2 TRP A 6 3.102 7.375 -6.065 1.00 0.00 H new ATOM 0 HB3 TRP A 6 1.565 7.625 -5.261 1.00 0.00 H new ATOM 0 HD1 TRP A 6 5.226 8.057 -4.718 1.00 0.00 H new ATOM 0 HE1 TRP A 6 5.742 8.748 -2.278 1.00 0.00 H new ATOM 0 HE3 TRP A 6 0.645 7.072 -2.678 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 4.344 8.843 0.160 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 0.308 7.491 -0.275 1.00 0.00 H new ATOM 0 HH2 TRP A 6 2.133 8.366 1.125 1.00 0.00 H new ATOM 105 N TYR A 7 -0.105 5.470 -5.587 1.00 0.00 N ATOM 106 CA TYR A 7 -1.502 5.220 -5.254 1.00 0.00 C ATOM 107 C TYR A 7 -2.404 5.478 -6.457 1.00 0.00 C ATOM 108 O TYR A 7 -1.931 5.608 -7.587 1.00 0.00 O ATOM 109 CB TYR A 7 -1.934 6.102 -4.080 1.00 0.00 C ATOM 110 CG TYR A 7 -2.777 5.376 -3.056 1.00 0.00 C ATOM 111 CD1 TYR A 7 -2.324 4.207 -2.457 1.00 0.00 C ATOM 112 CD2 TYR A 7 -4.026 5.861 -2.687 1.00 0.00 C ATOM 113 CE1 TYR A 7 -3.092 3.541 -1.521 1.00 0.00 C ATOM 114 CE2 TYR A 7 -4.799 5.202 -1.751 1.00 0.00 C ATOM 115 CZ TYR A 7 -4.328 4.042 -1.171 1.00 0.00 C ATOM 116 OH TYR A 7 -5.095 3.382 -0.239 1.00 0.00 O ATOM 0 H TYR A 7 0.051 5.778 -6.547 1.00 0.00 H new ATOM 0 HA TYR A 7 -1.599 4.173 -4.968 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -1.046 6.501 -3.590 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -2.496 6.953 -4.464 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -1.356 3.812 -2.727 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -4.398 6.768 -3.140 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -2.726 2.633 -1.066 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -5.767 5.593 -1.475 1.00 0.00 H new ATOM 0 HH TYR A 7 -5.936 3.867 -0.105 1.00 0.00 H new ATOM 126 N THR A 8 -3.707 5.552 -6.206 1.00 0.00 N ATOM 127 CA THR A 8 -4.677 5.794 -7.267 1.00 0.00 C ATOM 128 C THR A 8 -5.108 7.256 -7.295 1.00 0.00 C ATOM 129 O THR A 8 -6.207 7.581 -7.747 1.00 0.00 O ATOM 130 CB THR A 8 -5.924 4.906 -7.101 1.00 0.00 C ATOM 131 OG1 THR A 8 -5.539 3.597 -6.666 1.00 0.00 O ATOM 132 CG2 THR A 8 -6.694 4.804 -8.409 1.00 0.00 C ATOM 0 H THR A 8 -4.115 5.448 -5.277 1.00 0.00 H new ATOM 0 HA THR A 8 -4.185 5.545 -8.207 1.00 0.00 H new ATOM 0 HB THR A 8 -6.570 5.363 -6.351 1.00 0.00 H new ATOM 0 HG1 THR A 8 -6.338 3.039 -6.561 1.00 0.00 H new ATOM 0 HG21 THR A 8 -7.570 4.172 -8.267 1.00 0.00 H new ATOM 0 HG22 THR A 8 -7.011 5.798 -8.723 1.00 0.00 H new ATOM 0 HG23 THR A 8 -6.053 4.369 -9.176 1.00 0.00 H new ATOM 140 N LEU A 9 -4.238 8.134 -6.809 1.00 0.00 N ATOM 141 CA LEU A 9 -4.529 9.563 -6.779 1.00 0.00 C ATOM 142 C LEU A 9 -4.656 10.123 -8.192 1.00 0.00 C ATOM 143 O LEU A 9 -5.371 11.098 -8.422 1.00 0.00 O ATOM 144 CB LEU A 9 -3.432 10.311 -6.018 1.00 0.00 C ATOM 145 CG LEU A 9 -3.691 10.549 -4.530 1.00 0.00 C ATOM 146 CD1 LEU A 9 -2.542 10.003 -3.695 1.00 0.00 C ATOM 147 CD2 LEU A 9 -3.895 12.031 -4.254 1.00 0.00 C ATOM 0 H LEU A 9 -3.325 7.882 -6.430 1.00 0.00 H new ATOM 0 HA LEU A 9 -5.480 9.704 -6.266 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -2.501 9.753 -6.120 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -3.278 11.277 -6.499 1.00 0.00 H new ATOM 0 HG LEU A 9 -4.602 10.019 -4.250 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -2.743 10.181 -2.639 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -2.442 8.932 -3.870 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -1.616 10.505 -3.978 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -4.078 12.181 -3.190 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -3.003 12.582 -4.550 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -4.751 12.393 -4.824 1.00 0.00 H new ATOM 159 N ALA A 10 -3.958 9.499 -9.135 1.00 0.00 N ATOM 160 CA ALA A 10 -3.996 9.932 -10.526 1.00 0.00 C ATOM 161 C ALA A 10 -3.392 11.323 -10.685 1.00 0.00 C ATOM 162 O ALA A 10 -4.079 12.268 -11.072 1.00 0.00 O ATOM 163 CB ALA A 10 -5.426 9.912 -11.046 1.00 0.00 C ATOM 0 H ALA A 10 -3.359 8.692 -8.961 1.00 0.00 H new ATOM 0 HA ALA A 10 -3.398 9.236 -11.114 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -5.440 10.238 -12.086 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -5.824 8.900 -10.978 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -6.040 10.584 -10.447 1.00 0.00 H new ATOM 169 N MET A 11 -2.103 11.442 -10.382 1.00 0.00 N ATOM 170 CA MET A 11 -1.408 12.719 -10.492 1.00 0.00 C ATOM 171 C MET A 11 -1.314 13.164 -11.948 1.00 0.00 C ATOM 172 O MET A 11 -1.978 14.115 -12.361 1.00 0.00 O ATOM 173 CB MET A 11 -0.006 12.614 -9.888 1.00 0.00 C ATOM 174 CG MET A 11 -0.005 12.487 -8.373 1.00 0.00 C ATOM 175 SD MET A 11 1.653 12.284 -7.694 1.00 0.00 S ATOM 176 CE MET A 11 1.922 10.536 -7.975 1.00 0.00 C ATOM 0 H MET A 11 -1.520 10.670 -10.059 1.00 0.00 H new ATOM 0 HA MET A 11 -1.980 13.464 -9.939 1.00 0.00 H new ATOM 0 HB2 MET A 11 0.502 11.750 -10.317 1.00 0.00 H new ATOM 0 HB3 MET A 11 0.570 13.495 -10.171 1.00 0.00 H new ATOM 0 HG2 MET A 11 -0.466 13.374 -7.938 1.00 0.00 H new ATOM 0 HG3 MET A 11 -0.619 11.634 -8.083 1.00 0.00 H new ATOM 0 HE1 MET A 11 2.909 10.256 -7.607 1.00 0.00 H new ATOM 0 HE2 MET A 11 1.161 9.961 -7.447 1.00 0.00 H new ATOM 0 HE3 MET A 11 1.860 10.325 -9.043 1.00 0.00 H new ATOM 186 N CYS A 12 -0.486 12.471 -12.722 1.00 0.00 N ATOM 187 CA CYS A 12 -0.305 12.794 -14.132 1.00 0.00 C ATOM 188 C CYS A 12 -1.650 12.881 -14.847 1.00 0.00 C ATOM 189 O CYS A 12 -2.628 12.264 -14.429 1.00 0.00 O ATOM 190 CB CYS A 12 0.578 11.744 -14.808 1.00 0.00 C ATOM 191 SG CYS A 12 -0.249 10.145 -15.088 1.00 0.00 S ATOM 0 H CYS A 12 0.071 11.681 -12.396 1.00 0.00 H new ATOM 0 HA CYS A 12 0.184 13.766 -14.197 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.922 12.136 -15.765 1.00 0.00 H new ATOM 0 HB3 CYS A 12 1.464 11.580 -14.194 1.00 0.00 H new ATOM 196 N GLY A 13 -1.690 13.652 -15.929 1.00 0.00 N ATOM 197 CA GLY A 13 -2.919 13.806 -16.686 1.00 0.00 C ATOM 198 C GLY A 13 -3.734 15.000 -16.231 1.00 0.00 C ATOM 199 O GLY A 13 -4.575 15.505 -16.974 1.00 0.00 O ATOM 0 H GLY A 13 -0.893 14.173 -16.295 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -2.679 13.915 -17.744 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -3.519 12.901 -16.587 1.00 0.00 H new ATOM 203 N ALA A 14 -3.486 15.452 -15.006 1.00 0.00 N ATOM 204 CA ALA A 14 -4.204 16.594 -14.453 1.00 0.00 C ATOM 205 C ALA A 14 -3.285 17.803 -14.311 1.00 0.00 C ATOM 206 O ALA A 14 -3.515 18.674 -13.473 1.00 0.00 O ATOM 207 CB ALA A 14 -4.816 16.232 -13.108 1.00 0.00 C ATOM 0 H ALA A 14 -2.793 15.045 -14.378 1.00 0.00 H new ATOM 0 HA ALA A 14 -5.005 16.858 -15.144 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -5.349 17.094 -12.707 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -5.512 15.403 -13.236 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -4.026 15.939 -12.416 1.00 0.00 H new ATOM 213 N GLY A 15 -2.243 17.849 -15.135 1.00 0.00 N ATOM 214 CA GLY A 15 -1.305 18.955 -15.084 1.00 0.00 C ATOM 215 C GLY A 15 0.003 18.576 -14.418 1.00 0.00 C ATOM 216 O GLY A 15 1.012 19.262 -14.580 1.00 0.00 O ATOM 0 H GLY A 15 -2.032 17.140 -15.837 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -1.105 19.305 -16.097 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -1.757 19.786 -14.543 1.00 0.00 H new ATOM 220 N TYR A 16 -0.015 17.482 -13.664 1.00 0.00 N ATOM 221 CA TYR A 16 1.178 17.015 -12.967 1.00 0.00 C ATOM 222 C TYR A 16 2.297 16.699 -13.954 1.00 0.00 C ATOM 223 O TYR A 16 3.478 16.857 -13.643 1.00 0.00 O ATOM 224 CB TYR A 16 0.854 15.774 -12.133 1.00 0.00 C ATOM 225 CG TYR A 16 0.556 16.081 -10.683 1.00 0.00 C ATOM 226 CD1 TYR A 16 -0.709 16.497 -10.286 1.00 0.00 C ATOM 227 CD2 TYR A 16 1.539 15.954 -9.709 1.00 0.00 C ATOM 228 CE1 TYR A 16 -0.985 16.779 -8.962 1.00 0.00 C ATOM 229 CE2 TYR A 16 1.271 16.232 -8.383 1.00 0.00 C ATOM 230 CZ TYR A 16 0.008 16.645 -8.014 1.00 0.00 C ATOM 231 OH TYR A 16 -0.263 16.923 -6.694 1.00 0.00 O ATOM 0 H TYR A 16 -0.842 16.902 -13.520 1.00 0.00 H new ATOM 0 HA TYR A 16 1.516 17.812 -12.305 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -0.004 15.265 -12.572 1.00 0.00 H new ATOM 0 HB3 TYR A 16 1.695 15.082 -12.184 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -1.490 16.602 -11.025 1.00 0.00 H new ATOM 0 HD2 TYR A 16 2.530 15.632 -9.994 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -1.973 17.103 -8.671 1.00 0.00 H new ATOM 0 HE2 TYR A 16 2.047 16.127 -7.639 1.00 0.00 H new ATOM 0 HH TYR A 16 0.544 16.777 -6.157 1.00 0.00 H new ATOM 241 N ASP A 17 1.917 16.253 -15.147 1.00 0.00 N ATOM 242 CA ASP A 17 2.888 15.916 -16.182 1.00 0.00 C ATOM 243 C ASP A 17 2.615 16.704 -17.459 1.00 0.00 C ATOM 244 O ASP A 17 1.739 17.568 -17.492 1.00 0.00 O ATOM 245 CB ASP A 17 2.852 14.415 -16.476 1.00 0.00 C ATOM 246 CG ASP A 17 3.251 13.580 -15.275 1.00 0.00 C ATOM 247 OD1 ASP A 17 2.669 13.787 -14.190 1.00 0.00 O ATOM 248 OD2 ASP A 17 4.145 12.721 -15.420 1.00 0.00 O ATOM 0 H ASP A 17 0.944 16.117 -15.421 1.00 0.00 H new ATOM 0 HA ASP A 17 3.880 16.183 -15.817 1.00 0.00 H new ATOM 0 HB2 ASP A 17 1.848 14.134 -16.793 1.00 0.00 H new ATOM 0 HB3 ASP A 17 3.522 14.194 -17.307 1.00 0.00 H new ATOM 253 N SER A 18 3.372 16.400 -18.509 1.00 0.00 N ATOM 254 CA SER A 18 3.215 17.083 -19.788 1.00 0.00 C ATOM 255 C SER A 18 2.102 16.444 -20.612 1.00 0.00 C ATOM 256 O SER A 18 2.448 15.479 -21.292 1.00 0.00 O ATOM 257 CB SER A 18 4.529 17.051 -20.571 1.00 0.00 C ATOM 258 OG SER A 18 5.445 18.009 -20.070 1.00 0.00 O ATOM 0 H SER A 18 4.100 15.685 -18.499 1.00 0.00 H new ATOM 0 HA SER A 18 2.945 18.120 -19.588 1.00 0.00 H new ATOM 0 HB2 SER A 18 4.969 16.056 -20.509 1.00 0.00 H new ATOM 0 HB3 SER A 18 4.333 17.247 -21.625 1.00 0.00 H new ATOM 263 N GLY A 19 0.970 16.426 -19.886 1.00 0.00 N ATOM 264 CA GLY A 19 0.080 15.280 -19.910 1.00 0.00 C ATOM 265 C GLY A 19 0.760 14.028 -20.427 1.00 0.00 C ATOM 266 O GLY A 19 0.571 13.639 -21.580 1.00 0.00 O ATOM 0 H GLY A 19 0.663 17.190 -19.285 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -0.297 15.096 -18.904 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -0.782 15.507 -20.537 1.00 0.00 H new ATOM 270 N THR A 20 1.558 13.394 -19.572 1.00 0.00 N ATOM 271 CA THR A 20 2.272 12.181 -19.949 1.00 0.00 C ATOM 272 C THR A 20 2.533 11.297 -18.735 1.00 0.00 C ATOM 273 O THR A 20 2.894 11.787 -17.664 1.00 0.00 O ATOM 274 CB THR A 20 3.614 12.508 -20.631 1.00 0.00 C ATOM 275 OG1 THR A 20 4.144 11.334 -21.257 1.00 0.00 O ATOM 276 CG2 THR A 20 4.616 13.047 -19.622 1.00 0.00 C ATOM 0 H THR A 20 1.725 13.701 -18.614 1.00 0.00 H new ATOM 0 HA THR A 20 1.636 11.646 -20.654 1.00 0.00 H new ATOM 0 HB THR A 20 3.436 13.273 -21.387 1.00 0.00 H new ATOM 0 HG1 THR A 20 4.996 11.550 -21.690 1.00 0.00 H new ATOM 0 HG21 THR A 20 5.556 13.271 -20.127 1.00 0.00 H new ATOM 0 HG22 THR A 20 4.222 13.957 -19.168 1.00 0.00 H new ATOM 0 HG23 THR A 20 4.789 12.301 -18.847 1.00 0.00 H new ATOM 284 N CYS A 21 2.350 9.993 -18.908 1.00 0.00 N ATOM 285 CA CYS A 21 2.566 9.039 -17.827 1.00 0.00 C ATOM 286 C CYS A 21 3.444 7.880 -18.291 1.00 0.00 C ATOM 287 O CYS A 21 3.941 7.877 -19.417 1.00 0.00 O ATOM 288 CB CYS A 21 1.227 8.506 -17.314 1.00 0.00 C ATOM 289 SG CYS A 21 -0.028 9.796 -17.031 1.00 0.00 S ATOM 0 H CYS A 21 2.052 9.572 -19.788 1.00 0.00 H new ATOM 0 HA CYS A 21 3.078 9.557 -17.016 1.00 0.00 H new ATOM 0 HB2 CYS A 21 0.836 7.785 -18.032 1.00 0.00 H new ATOM 0 HB3 CYS A 21 1.396 7.968 -16.381 1.00 0.00 H new ATOM 294 N ASP A 22 3.629 6.899 -17.415 1.00 0.00 N ATOM 295 CA ASP A 22 4.445 5.733 -17.735 1.00 0.00 C ATOM 296 C ASP A 22 4.007 4.522 -16.917 1.00 0.00 C ATOM 297 O ASP A 22 3.343 3.621 -17.430 1.00 0.00 O ATOM 298 CB ASP A 22 5.922 6.032 -17.475 1.00 0.00 C ATOM 299 CG ASP A 22 6.714 6.193 -18.758 1.00 0.00 C ATOM 300 OD1 ASP A 22 6.473 7.181 -19.483 1.00 0.00 O ATOM 301 OD2 ASP A 22 7.574 5.332 -19.037 1.00 0.00 O ATOM 0 H ASP A 22 3.225 6.887 -16.478 1.00 0.00 H new ATOM 0 HA ASP A 22 4.309 5.503 -18.792 1.00 0.00 H new ATOM 0 HB2 ASP A 22 6.007 6.943 -16.882 1.00 0.00 H new ATOM 0 HB3 ASP A 22 6.354 5.225 -16.883 1.00 0.00 H new ATOM 306 N TYR A 23 4.383 4.508 -15.643 1.00 0.00 N ATOM 307 CA TYR A 23 4.032 3.406 -14.754 1.00 0.00 C ATOM 308 C TYR A 23 2.521 3.326 -14.557 1.00 0.00 C ATOM 309 O TYR A 23 1.980 2.264 -14.252 1.00 0.00 O ATOM 310 CB TYR A 23 4.726 3.573 -13.402 1.00 0.00 C ATOM 311 CG TYR A 23 6.193 3.922 -13.513 1.00 0.00 C ATOM 312 CD1 TYR A 23 7.047 3.172 -14.312 1.00 0.00 C ATOM 313 CD2 TYR A 23 6.725 5.002 -12.819 1.00 0.00 C ATOM 314 CE1 TYR A 23 8.388 3.487 -14.416 1.00 0.00 C ATOM 315 CE2 TYR A 23 8.064 5.325 -12.918 1.00 0.00 C ATOM 316 CZ TYR A 23 8.892 4.564 -13.717 1.00 0.00 C ATOM 317 OH TYR A 23 10.227 4.882 -13.819 1.00 0.00 O ATOM 0 H TYR A 23 4.931 5.247 -15.202 1.00 0.00 H new ATOM 0 HA TYR A 23 4.370 2.478 -15.216 1.00 0.00 H new ATOM 0 HB2 TYR A 23 4.217 4.353 -12.836 1.00 0.00 H new ATOM 0 HB3 TYR A 23 4.623 2.649 -12.834 1.00 0.00 H new ATOM 0 HD1 TYR A 23 6.656 2.328 -14.861 1.00 0.00 H new ATOM 0 HD2 TYR A 23 6.080 5.599 -12.191 1.00 0.00 H new ATOM 0 HE1 TYR A 23 9.038 2.893 -15.041 1.00 0.00 H new ATOM 0 HE2 TYR A 23 8.461 6.169 -12.373 1.00 0.00 H new ATOM 0 HH TYR A 23 10.419 5.667 -13.265 1.00 0.00 H new ATOM 327 N MET A 24 1.847 4.457 -14.735 1.00 0.00 N ATOM 328 CA MET A 24 0.398 4.515 -14.578 1.00 0.00 C ATOM 329 C MET A 24 -0.296 3.628 -15.607 1.00 0.00 C ATOM 330 O MET A 24 -1.236 2.903 -15.281 1.00 0.00 O ATOM 331 CB MET A 24 -0.094 5.957 -14.716 1.00 0.00 C ATOM 332 CG MET A 24 0.241 6.831 -13.518 1.00 0.00 C ATOM 333 SD MET A 24 1.860 7.612 -13.659 1.00 0.00 S ATOM 334 CE MET A 24 2.817 6.614 -12.520 1.00 0.00 C ATOM 0 H MET A 24 2.280 5.345 -14.988 1.00 0.00 H new ATOM 0 HA MET A 24 0.150 4.148 -13.582 1.00 0.00 H new ATOM 0 HB2 MET A 24 0.345 6.398 -15.611 1.00 0.00 H new ATOM 0 HB3 MET A 24 -1.174 5.951 -14.860 1.00 0.00 H new ATOM 0 HG2 MET A 24 -0.522 7.602 -13.411 1.00 0.00 H new ATOM 0 HG3 MET A 24 0.212 6.226 -12.612 1.00 0.00 H new ATOM 0 HE1 MET A 24 3.847 6.549 -12.870 1.00 0.00 H new ATOM 0 HE2 MET A 24 2.798 7.072 -11.531 1.00 0.00 H new ATOM 0 HE3 MET A 24 2.389 5.613 -12.465 1.00 0.00 H new ATOM 344 N TYR A 25 0.173 3.691 -16.848 1.00 0.00 N ATOM 345 CA TYR A 25 -0.405 2.895 -17.924 1.00 0.00 C ATOM 346 C TYR A 25 -0.147 1.408 -17.702 1.00 0.00 C ATOM 347 O TYR A 25 -0.715 0.559 -18.387 1.00 0.00 O ATOM 348 CB TYR A 25 0.172 3.328 -19.273 1.00 0.00 C ATOM 349 CG TYR A 25 -0.457 4.587 -19.825 1.00 0.00 C ATOM 350 CD1 TYR A 25 -0.480 5.760 -19.080 1.00 0.00 C ATOM 351 CD2 TYR A 25 -1.028 4.605 -21.091 1.00 0.00 C ATOM 352 CE1 TYR A 25 -1.054 6.913 -19.579 1.00 0.00 C ATOM 353 CE2 TYR A 25 -1.603 5.753 -21.600 1.00 0.00 C ATOM 354 CZ TYR A 25 -1.614 6.905 -20.840 1.00 0.00 C ATOM 355 OH TYR A 25 -2.187 8.050 -21.342 1.00 0.00 O ATOM 0 H TYR A 25 0.952 4.285 -17.134 1.00 0.00 H new ATOM 0 HA TYR A 25 -1.482 3.062 -17.926 1.00 0.00 H new ATOM 0 HB2 TYR A 25 1.245 3.485 -19.166 1.00 0.00 H new ATOM 0 HB3 TYR A 25 0.038 2.520 -19.992 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -0.041 5.770 -18.093 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -1.022 3.705 -21.688 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -1.064 7.815 -18.986 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -2.041 5.749 -22.587 1.00 0.00 H new ATOM 0 HH TYR A 25 -2.534 7.875 -22.242 1.00 0.00 H new ATOM 365 N SER A 26 0.714 1.102 -16.737 1.00 0.00 N ATOM 366 CA SER A 26 1.051 -0.282 -16.424 1.00 0.00 C ATOM 367 C SER A 26 0.048 -0.876 -15.441 1.00 0.00 C ATOM 368 O SER A 26 0.396 -1.720 -14.614 1.00 0.00 O ATOM 369 CB SER A 26 2.464 -0.366 -15.842 1.00 0.00 C ATOM 370 OG SER A 26 2.943 -1.700 -15.857 1.00 0.00 O ATOM 0 H SER A 26 1.191 1.793 -16.158 1.00 0.00 H new ATOM 0 HA SER A 26 1.012 -0.858 -17.349 1.00 0.00 H new ATOM 0 HB2 SER A 26 3.136 0.272 -16.417 1.00 0.00 H new ATOM 0 HB3 SER A 26 2.463 0.012 -14.820 1.00 0.00 H new ATOM 0 HG SER A 26 2.304 -2.282 -15.395 1.00 0.00 H new ATOM 376 N HIS A 27 -1.201 -0.430 -15.536 1.00 0.00 N ATOM 377 CA HIS A 27 -2.256 -0.918 -14.656 1.00 0.00 C ATOM 378 C HIS A 27 -1.868 -0.741 -13.191 1.00 0.00 C ATOM 379 O HIS A 27 -1.903 -1.692 -12.410 1.00 0.00 O ATOM 380 CB HIS A 27 -2.550 -2.391 -14.944 1.00 0.00 C ATOM 381 CG HIS A 27 -3.507 -2.601 -16.076 1.00 0.00 C ATOM 382 ND1 HIS A 27 -4.649 -1.846 -16.246 1.00 0.00 N ATOM 383 CD2 HIS A 27 -3.488 -3.486 -17.099 1.00 0.00 C ATOM 384 CE1 HIS A 27 -5.291 -2.259 -17.324 1.00 0.00 C ATOM 385 NE2 HIS A 27 -4.607 -3.253 -17.861 1.00 0.00 N ATOM 0 H HIS A 27 -1.507 0.268 -16.214 1.00 0.00 H new ATOM 0 HA HIS A 27 -3.155 -0.332 -14.848 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -1.614 -2.902 -15.171 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -2.956 -2.854 -14.045 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -2.733 -4.236 -17.283 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -6.218 -1.853 -17.702 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -4.867 -3.764 -18.704 1.00 0.00 H new ATOM 393 N CYS A 28 -1.495 0.481 -12.827 1.00 0.00 N ATOM 394 CA CYS A 28 -1.098 0.784 -11.457 1.00 0.00 C ATOM 395 C CYS A 28 -2.049 1.797 -10.826 1.00 0.00 C ATOM 396 O CYS A 28 -2.123 1.917 -9.603 1.00 0.00 O ATOM 397 CB CYS A 28 0.333 1.322 -11.426 1.00 0.00 C ATOM 398 SG CYS A 28 1.295 0.794 -9.971 1.00 0.00 S ATOM 0 H CYS A 28 -1.459 1.278 -13.462 1.00 0.00 H new ATOM 0 HA CYS A 28 -1.144 -0.139 -10.879 1.00 0.00 H new ATOM 0 HB2 CYS A 28 0.851 0.997 -12.328 1.00 0.00 H new ATOM 0 HB3 CYS A 28 0.301 2.411 -11.451 1.00 0.00 H new ATOM 403 N PHE A 29 -2.774 2.524 -11.669 1.00 0.00 N ATOM 404 CA PHE A 29 -3.720 3.528 -11.195 1.00 0.00 C ATOM 405 C PHE A 29 -5.143 3.176 -11.617 1.00 0.00 C ATOM 406 O PHE A 29 -6.110 3.556 -10.957 1.00 0.00 O ATOM 407 CB PHE A 29 -3.343 4.909 -11.735 1.00 0.00 C ATOM 408 CG PHE A 29 -2.228 5.567 -10.972 1.00 0.00 C ATOM 409 CD1 PHE A 29 -1.013 4.924 -10.803 1.00 0.00 C ATOM 410 CD2 PHE A 29 -2.396 6.828 -10.423 1.00 0.00 C ATOM 411 CE1 PHE A 29 0.015 5.526 -10.102 1.00 0.00 C ATOM 412 CE2 PHE A 29 -1.372 7.436 -9.722 1.00 0.00 C ATOM 413 CZ PHE A 29 -0.166 6.783 -9.560 1.00 0.00 C ATOM 0 H PHE A 29 -2.725 2.437 -12.684 1.00 0.00 H new ATOM 0 HA PHE A 29 -3.677 3.547 -10.106 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -3.050 4.814 -12.781 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -4.222 5.554 -11.707 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -0.867 3.940 -11.224 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -3.338 7.342 -10.544 1.00 0.00 H new ATOM 0 HE1 PHE A 29 0.958 5.014 -9.978 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -1.515 8.420 -9.301 1.00 0.00 H new ATOM 0 HZ PHE A 29 0.635 7.255 -9.010 1.00 0.00 H new ATOM 423 N GLY A 30 -5.264 2.448 -12.723 1.00 0.00 N ATOM 424 CA GLY A 30 -6.572 2.057 -13.215 1.00 0.00 C ATOM 425 C GLY A 30 -7.088 2.989 -14.294 1.00 0.00 C ATOM 426 O GLY A 30 -8.297 3.132 -14.475 1.00 0.00 O ATOM 0 H GLY A 30 -4.479 2.122 -13.287 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -6.520 1.042 -13.610 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -7.279 2.040 -12.385 1.00 0.00 H new ATOM 430 N VAL A 31 -6.168 3.626 -15.012 1.00 0.00 N ATOM 431 CA VAL A 31 -6.536 4.549 -16.079 1.00 0.00 C ATOM 432 C VAL A 31 -6.416 3.885 -17.446 1.00 0.00 C ATOM 433 O VAL A 31 -7.188 4.177 -18.360 1.00 0.00 O ATOM 434 CB VAL A 31 -5.656 5.813 -16.056 1.00 0.00 C ATOM 435 CG1 VAL A 31 -5.828 6.559 -14.741 1.00 0.00 C ATOM 436 CG2 VAL A 31 -4.197 5.450 -16.285 1.00 0.00 C ATOM 0 H VAL A 31 -5.163 3.520 -14.874 1.00 0.00 H new ATOM 0 HA VAL A 31 -7.574 4.834 -15.907 1.00 0.00 H new ATOM 0 HB VAL A 31 -5.974 6.471 -16.864 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -5.199 7.449 -14.743 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -6.871 6.852 -14.623 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -5.537 5.911 -13.914 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -3.590 6.355 -16.266 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -3.863 4.772 -15.500 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -4.091 4.963 -17.254 1.00 0.00 H new ATOM 446 N LYS A 32 -5.444 2.990 -17.580 1.00 0.00 N ATOM 447 CA LYS A 32 -5.222 2.281 -18.835 1.00 0.00 C ATOM 448 C LYS A 32 -6.502 1.597 -19.306 1.00 0.00 C ATOM 449 O LYS A 32 -7.050 0.739 -18.614 1.00 0.00 O ATOM 450 CB LYS A 32 -4.109 1.245 -18.669 1.00 0.00 C ATOM 451 CG LYS A 32 -4.046 0.233 -19.801 1.00 0.00 C ATOM 452 CD LYS A 32 -3.876 0.914 -21.148 1.00 0.00 C ATOM 453 CE LYS A 32 -2.550 1.654 -21.236 1.00 0.00 C ATOM 454 NZ LYS A 32 -1.664 1.082 -22.287 1.00 0.00 N ATOM 0 H LYS A 32 -4.796 2.738 -16.834 1.00 0.00 H new ATOM 0 HA LYS A 32 -4.922 3.010 -19.588 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -3.151 1.761 -18.600 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -4.254 0.716 -17.727 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -3.216 -0.453 -19.632 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -4.957 -0.365 -19.807 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -3.932 0.170 -21.943 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -4.696 1.614 -21.309 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -2.735 2.707 -21.451 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -2.045 1.609 -20.271 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -0.771 1.614 -22.315 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -1.466 0.084 -22.069 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -2.135 1.148 -23.212 1.00 0.00 H new ATOM 468 N HIS A 33 -6.971 1.982 -20.489 1.00 0.00 N ATOM 469 CA HIS A 33 -8.185 1.404 -21.054 1.00 0.00 C ATOM 470 C HIS A 33 -7.958 -0.049 -21.459 1.00 0.00 C ATOM 471 O HIS A 33 -6.826 -0.464 -21.708 1.00 0.00 O ATOM 472 CB HIS A 33 -8.647 2.217 -22.264 1.00 0.00 C ATOM 473 CG HIS A 33 -9.277 3.526 -21.901 1.00 0.00 C ATOM 474 ND1 HIS A 33 -8.607 4.729 -21.972 1.00 0.00 N ATOM 475 CD2 HIS A 33 -10.525 3.817 -21.465 1.00 0.00 C ATOM 476 CE1 HIS A 33 -9.414 5.703 -21.592 1.00 0.00 C ATOM 477 NE2 HIS A 33 -10.585 5.176 -21.280 1.00 0.00 N ATOM 0 H HIS A 33 -6.529 2.691 -21.074 1.00 0.00 H new ATOM 0 HA HIS A 33 -8.961 1.432 -20.289 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -7.792 2.403 -22.914 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -9.361 1.626 -22.837 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -11.325 3.111 -21.294 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -9.160 6.752 -21.544 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -11.401 5.695 -20.955 1.00 0.00 H new ATOM 485 N SER A 34 -9.040 -0.818 -21.522 1.00 0.00 N ATOM 486 CA SER A 34 -8.958 -2.226 -21.893 1.00 0.00 C ATOM 487 C SER A 34 -8.580 -2.380 -23.363 1.00 0.00 C ATOM 488 O SER A 34 -9.389 -2.119 -24.253 1.00 0.00 O ATOM 489 CB SER A 34 -10.291 -2.925 -21.621 1.00 0.00 C ATOM 490 OG SER A 34 -11.365 -2.229 -22.229 1.00 0.00 O ATOM 0 H SER A 34 -9.984 -0.490 -21.321 1.00 0.00 H new ATOM 0 HA SER A 34 -8.181 -2.691 -21.286 1.00 0.00 H new ATOM 0 HB2 SER A 34 -10.254 -3.946 -22.001 1.00 0.00 H new ATOM 0 HB3 SER A 34 -10.458 -2.991 -20.546 1.00 0.00 H new ATOM 0 HG SER A 34 -11.088 -1.908 -23.113 1.00 0.00 H new ATOM 496 N SER A 35 -7.345 -2.805 -23.609 1.00 0.00 N ATOM 497 CA SER A 35 -6.858 -2.990 -24.971 1.00 0.00 C ATOM 498 C SER A 35 -7.795 -3.895 -25.765 1.00 0.00 C ATOM 499 O SER A 35 -8.611 -4.617 -25.193 1.00 0.00 O ATOM 500 CB SER A 35 -5.449 -3.586 -24.954 1.00 0.00 C ATOM 501 OG SER A 35 -4.676 -3.037 -23.900 1.00 0.00 O ATOM 0 H SER A 35 -6.664 -3.028 -22.883 1.00 0.00 H new ATOM 0 HA SER A 35 -6.827 -2.014 -25.455 1.00 0.00 H new ATOM 0 HB2 SER A 35 -5.510 -4.668 -24.839 1.00 0.00 H new ATOM 0 HB3 SER A 35 -4.958 -3.394 -25.908 1.00 0.00 H new ATOM 0 HG SER A 35 -3.781 -3.435 -23.909 1.00 0.00 H new ATOM 507 N GLY A 36 -7.672 -3.849 -27.088 1.00 0.00 N ATOM 508 CA GLY A 36 -8.513 -4.668 -27.940 1.00 0.00 C ATOM 509 C GLY A 36 -7.947 -6.059 -28.150 1.00 0.00 C ATOM 510 O GLY A 36 -8.292 -6.992 -27.428 1.00 0.00 O ATOM 0 H GLY A 36 -7.005 -3.259 -27.585 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -9.506 -4.746 -27.498 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -8.632 -4.178 -28.906 1.00 0.00 H new ATOM 514 N GLY A 37 -7.076 -6.197 -29.145 1.00 0.00 N ATOM 515 CA GLY A 37 -6.476 -7.487 -29.431 1.00 0.00 C ATOM 516 C GLY A 37 -5.068 -7.607 -28.882 1.00 0.00 C ATOM 517 O GLY A 37 -4.307 -6.641 -28.890 1.00 0.00 O ATOM 0 H GLY A 37 -6.775 -5.439 -29.758 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -7.097 -8.275 -29.005 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -6.457 -7.644 -30.509 1.00 0.00 H new ATOM 521 N GLY A 38 -4.721 -8.798 -28.402 1.00 0.00 N ATOM 522 CA GLY A 38 -3.396 -9.018 -27.852 1.00 0.00 C ATOM 523 C GLY A 38 -2.506 -9.815 -28.784 1.00 0.00 C ATOM 524 O GLY A 38 -2.991 -10.613 -29.585 1.00 0.00 O ATOM 0 H GLY A 38 -5.333 -9.613 -28.384 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -2.929 -8.056 -27.643 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -3.483 -9.543 -26.901 1.00 0.00 H new ATOM 528 N GLY A 39 -1.198 -9.597 -28.682 1.00 0.00 N ATOM 529 CA GLY A 39 -0.259 -10.308 -29.530 1.00 0.00 C ATOM 530 C GLY A 39 0.961 -10.787 -28.769 1.00 0.00 C ATOM 531 O GLY A 39 2.090 -10.427 -29.102 1.00 0.00 O ATOM 0 H GLY A 39 -0.772 -8.941 -28.027 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -0.760 -11.163 -29.984 1.00 0.00 H new ATOM 0 HA3 GLY A 39 0.057 -9.655 -30.344 1.00 0.00 H new ATOM 535 N SER A 40 0.734 -11.602 -27.744 1.00 0.00 N ATOM 536 CA SER A 40 1.824 -12.127 -26.930 1.00 0.00 C ATOM 537 C SER A 40 2.216 -13.529 -27.386 1.00 0.00 C ATOM 538 O SER A 40 1.447 -14.480 -27.238 1.00 0.00 O ATOM 539 CB SER A 40 1.421 -12.153 -25.454 1.00 0.00 C ATOM 540 OG SER A 40 0.107 -12.660 -25.294 1.00 0.00 O ATOM 0 H SER A 40 -0.194 -11.913 -27.458 1.00 0.00 H new ATOM 0 HA SER A 40 2.685 -11.469 -27.053 1.00 0.00 H new ATOM 0 HB2 SER A 40 2.123 -12.769 -24.893 1.00 0.00 H new ATOM 0 HB3 SER A 40 1.479 -11.146 -25.040 1.00 0.00 H new ATOM 0 HG SER A 40 -0.018 -13.436 -25.879 1.00 0.00 H new ATOM 546 N TYR A 41 3.417 -13.650 -27.941 1.00 0.00 N ATOM 547 CA TYR A 41 3.911 -14.935 -28.422 1.00 0.00 C ATOM 548 C TYR A 41 5.375 -15.132 -28.043 1.00 0.00 C ATOM 549 O TYR A 41 6.091 -14.170 -27.762 1.00 0.00 O ATOM 550 CB TYR A 41 3.748 -15.032 -29.940 1.00 0.00 C ATOM 551 CG TYR A 41 3.557 -16.447 -30.439 1.00 0.00 C ATOM 552 CD1 TYR A 41 4.649 -17.242 -30.765 1.00 0.00 C ATOM 553 CD2 TYR A 41 2.286 -16.987 -30.584 1.00 0.00 C ATOM 554 CE1 TYR A 41 4.479 -18.535 -31.222 1.00 0.00 C ATOM 555 CE2 TYR A 41 2.107 -18.280 -31.039 1.00 0.00 C ATOM 556 CZ TYR A 41 3.207 -19.049 -31.357 1.00 0.00 C ATOM 557 OH TYR A 41 3.034 -20.336 -31.811 1.00 0.00 O ATOM 0 H TYR A 41 4.066 -12.874 -28.069 1.00 0.00 H new ATOM 0 HA TYR A 41 3.323 -15.722 -27.949 1.00 0.00 H new ATOM 0 HB2 TYR A 41 2.892 -14.430 -30.244 1.00 0.00 H new ATOM 0 HB3 TYR A 41 4.627 -14.602 -30.420 1.00 0.00 H new ATOM 0 HD1 TYR A 41 5.647 -16.843 -30.659 1.00 0.00 H new ATOM 0 HD2 TYR A 41 1.423 -16.387 -30.337 1.00 0.00 H new ATOM 0 HE1 TYR A 41 5.338 -19.140 -31.472 1.00 0.00 H new ATOM 0 HE2 TYR A 41 1.112 -18.686 -31.145 1.00 0.00 H new ATOM 0 HH TYR A 41 2.077 -20.544 -31.847 1.00 0.00 H new ATOM 567 N HIS A 42 5.815 -16.386 -28.038 1.00 0.00 N ATOM 568 CA HIS A 42 7.195 -16.711 -27.695 1.00 0.00 C ATOM 569 C HIS A 42 8.054 -16.827 -28.951 1.00 0.00 C ATOM 570 O HIS A 42 8.920 -17.698 -29.045 1.00 0.00 O ATOM 571 CB HIS A 42 7.252 -18.017 -26.902 1.00 0.00 C ATOM 572 CG HIS A 42 6.761 -17.883 -25.493 1.00 0.00 C ATOM 573 ND1 HIS A 42 7.543 -17.396 -24.467 1.00 0.00 N ATOM 574 CD2 HIS A 42 5.560 -18.175 -24.942 1.00 0.00 C ATOM 575 CE1 HIS A 42 6.844 -17.395 -23.346 1.00 0.00 C ATOM 576 NE2 HIS A 42 5.637 -17.863 -23.607 1.00 0.00 N ATOM 0 H HIS A 42 5.236 -17.194 -28.268 1.00 0.00 H new ATOM 0 HA HIS A 42 7.590 -15.903 -27.079 1.00 0.00 H new ATOM 0 HB2 HIS A 42 6.656 -18.771 -27.416 1.00 0.00 H new ATOM 0 HB3 HIS A 42 8.280 -18.379 -26.887 1.00 0.00 H new ATOM 0 HD2 HIS A 42 4.701 -18.579 -25.457 1.00 0.00 H new ATOM 0 HE1 HIS A 42 7.199 -17.067 -22.380 1.00 0.00 H new ATOM 0 HE2 HIS A 42 4.884 -17.975 -22.928 1.00 0.00 H new ATOM 584 N CYS A 43 7.808 -15.945 -29.914 1.00 0.00 N ATOM 585 CA CYS A 43 8.558 -15.949 -31.164 1.00 0.00 C ATOM 586 C CYS A 43 9.813 -15.089 -31.049 1.00 0.00 C ATOM 587 O CYS A 43 10.834 -15.430 -31.644 1.00 0.00 O ATOM 588 CB CYS A 43 7.681 -15.440 -32.310 1.00 0.00 C ATOM 589 SG CYS A 43 8.564 -15.242 -33.891 1.00 0.00 S ATOM 0 H CYS A 43 7.095 -15.218 -29.852 1.00 0.00 H new ATOM 0 HA CYS A 43 8.860 -16.975 -31.374 1.00 0.00 H new ATOM 0 HB2 CYS A 43 6.852 -16.132 -32.454 1.00 0.00 H new ATOM 0 HB3 CYS A 43 7.249 -14.481 -32.025 1.00 0.00 H new TER 594 CYS A 43 HETATM 595 C1 NAG A 101 6.009 19.155 -20.642 1.00 0.00 C HETATM 596 C2 NAG A 101 6.250 20.356 -19.727 1.00 0.00 C HETATM 597 C3 NAG A 101 6.711 21.547 -20.573 1.00 0.00 C HETATM 598 C4 NAG A 101 7.917 21.113 -21.414 1.00 0.00 C HETATM 599 C5 NAG A 101 7.550 19.854 -22.202 1.00 0.00 C HETATM 600 C6 NAG A 101 8.739 19.433 -23.068 1.00 0.00 C HETATM 601 C7 NAG A 101 4.723 20.142 -17.840 1.00 0.00 C HETATM 602 C8 NAG A 101 3.445 20.497 -17.126 1.00 0.00 C HETATM 603 N2 NAG A 101 5.007 20.701 -19.033 1.00 0.00 N HETATM 604 O3 NAG A 101 7.086 22.632 -19.723 1.00 0.00 O HETATM 605 O4 NAG A 101 8.272 22.157 -22.321 1.00 0.00 O HETATM 606 O5 NAG A 101 7.222 18.798 -21.300 1.00 0.00 O HETATM 607 O6 NAG A 101 8.396 18.260 -23.809 1.00 0.00 O HETATM 608 O7 NAG A 101 5.496 19.353 -17.341 1.00 0.00 O HETATM 0 HO6 NAG A 101 7.772 17.714 -23.287 1.00 0.00 H new HETATM 0 HO4 NAG A 101 9.236 22.126 -22.495 1.00 0.00 H new HETATM 0 HO3 NAG A 101 7.381 23.389 -20.270 1.00 0.00 H new HETATM 0 HN2 NAG A 101 4.356 21.365 -19.453 1.00 0.00 H new HETATM 0 H83 NAG A 101 3.426 21.568 -16.925 1.00 0.00 H new HETATM 0 H82 NAG A 101 2.593 20.230 -17.751 1.00 0.00 H new HETATM 0 H81 NAG A 101 3.390 19.950 -16.185 1.00 0.00 H new HETATM 0 H62 NAG A 101 9.011 20.240 -23.749 1.00 0.00 H new HETATM 0 H61 NAG A 101 9.609 19.239 -22.441 1.00 0.00 H new HETATM 0 H5 NAG A 101 6.690 20.064 -22.837 1.00 0.00 H new HETATM 0 H4 NAG A 101 8.763 20.905 -20.759 1.00 0.00 H new HETATM 0 H3 NAG A 101 5.899 21.874 -21.223 1.00 0.00 H new HETATM 0 H2 NAG A 101 7.016 20.109 -18.992 1.00 0.00 H new HETATM 623 C1 NAG A 102 9.813 -14.752 -35.358 1.00 0.00 C HETATM 624 C2 NAG A 102 10.477 -14.661 -36.732 1.00 0.00 C HETATM 625 C3 NAG A 102 11.918 -14.169 -36.561 1.00 0.00 C HETATM 626 C4 NAG A 102 11.899 -12.865 -35.756 1.00 0.00 C HETATM 627 C5 NAG A 102 11.126 -13.092 -34.455 1.00 0.00 C HETATM 628 C6 NAG A 102 11.129 -11.803 -33.631 1.00 0.00 C HETATM 629 C7 NAG A 102 9.452 -16.363 -38.143 1.00 0.00 C HETATM 630 C8 NAG A 102 9.458 -17.722 -38.792 1.00 0.00 C HETATM 631 N2 NAG A 102 10.483 -15.983 -37.363 1.00 0.00 N HETATM 632 O3 NAG A 102 12.508 -13.933 -37.841 1.00 0.00 O HETATM 633 O4 NAG A 102 13.236 -12.466 -35.454 1.00 0.00 O HETATM 634 O5 NAG A 102 9.781 -13.463 -34.750 1.00 0.00 O HETATM 635 O6 NAG A 102 10.414 -12.014 -32.413 1.00 0.00 O HETATM 636 O7 NAG A 102 8.519 -15.610 -38.322 1.00 0.00 O HETATM 0 HO6 NAG A 102 9.759 -12.732 -32.538 1.00 0.00 H new HETATM 0 HO4 NAG A 102 13.280 -11.489 -35.393 1.00 0.00 H new HETATM 0 HO3 NAG A 102 13.428 -13.617 -37.724 1.00 0.00 H new HETATM 0 HN2 NAG A 102 11.268 -16.616 -37.212 1.00 0.00 H new HETATM 0 H83 NAG A 102 10.327 -17.810 -39.444 1.00 0.00 H new HETATM 0 H82 NAG A 102 9.503 -18.493 -38.022 1.00 0.00 H new HETATM 0 H81 NAG A 102 8.549 -17.849 -39.380 1.00 0.00 H new HETATM 0 H62 NAG A 102 12.153 -11.499 -33.416 1.00 0.00 H new HETATM 0 H61 NAG A 102 10.669 -10.994 -34.199 1.00 0.00 H new HETATM 0 H5 NAG A 102 11.603 -13.891 -33.888 1.00 0.00 H new HETATM 0 H4 NAG A 102 11.416 -12.082 -36.340 1.00 0.00 H new HETATM 0 H3 NAG A 102 12.505 -14.924 -36.037 1.00 0.00 H new HETATM 0 H2 NAG A 102 9.923 -13.965 -37.362 1.00 0.00 H new