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= -0.217 (180deg=-1.14!) USER MOD Single : A 1 LYS NZ :NH3+ -144:sc= -0.175 (180deg=-0.993) 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 149:sc= -0.533 (180deg=-2.66!) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -0.0305 X(o=-0.03,f=0) 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 86:sc= 0.16 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= -0.0922 X(o=-0.092,f=-0.37) USER MOD Single : A 101 NAG O3 : rot 180:sc= 0 USER MOD Single : A 101 NAG O4 : rot 150:sc= -0.0129 USER MOD Single : A 101 NAG O6 : rot -33:sc= 0.0115 USER MOD Single : A 102 NAG O3 : rot 180:sc= 0 USER MOD Single : A 102 NAG O4 : rot 150:sc= -0.0171 USER MOD Single : A 102 NAG O6 : rot -37:sc= 0.0126 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 1.531 -2.308 -4.599 1.00 0.00 N ATOM 2 CA LYS A 1 2.138 -1.628 -5.737 1.00 0.00 C ATOM 3 C LYS A 1 3.658 -1.615 -5.615 1.00 0.00 C ATOM 4 O LYS A 1 4.218 -1.696 -4.521 1.00 0.00 O ATOM 5 CB LYS A 1 1.612 -0.195 -5.842 1.00 0.00 C ATOM 6 CG LYS A 1 1.789 0.613 -4.569 1.00 0.00 C ATOM 7 CD LYS A 1 0.690 1.649 -4.408 1.00 0.00 C ATOM 8 CE LYS A 1 -0.535 1.061 -3.724 1.00 0.00 C ATOM 9 NZ LYS A 1 -1.506 0.506 -4.706 1.00 0.00 N ATOM 0 H1 LYS A 1 0.666 -1.806 -4.316 1.00 0.00 H new ATOM 0 H2 LYS A 1 1.293 -3.285 -4.865 1.00 0.00 H new ATOM 0 H3 LYS A 1 2.201 -2.319 -3.804 1.00 0.00 H new ATOM 0 HA LYS A 1 1.868 -2.174 -6.641 1.00 0.00 H new ATOM 0 HB2 LYS A 1 2.125 0.312 -6.659 1.00 0.00 H new ATOM 0 HB3 LYS A 1 0.553 -0.224 -6.100 1.00 0.00 H new ATOM 0 HG2 LYS A 1 1.788 -0.057 -3.709 1.00 0.00 H new ATOM 0 HG3 LYS A 1 2.759 1.110 -4.584 1.00 0.00 H new ATOM 0 HD2 LYS A 1 1.064 2.491 -3.825 1.00 0.00 H new ATOM 0 HD3 LYS A 1 0.410 2.039 -5.387 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -0.224 0.274 -3.036 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -1.023 1.832 -3.127 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -2.475 0.677 -4.370 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -1.372 0.970 -5.627 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -1.351 -0.517 -4.808 1.00 0.00 H new ATOM 23 N PRO A 2 4.344 -1.510 -6.763 1.00 0.00 N ATOM 24 CA PRO A 2 5.809 -1.481 -6.809 1.00 0.00 C ATOM 25 C PRO A 2 6.383 -0.191 -6.234 1.00 0.00 C ATOM 26 O PRO A 2 5.660 0.612 -5.644 1.00 0.00 O ATOM 27 CB PRO A 2 6.118 -1.583 -8.305 1.00 0.00 C ATOM 28 CG PRO A 2 4.907 -1.040 -8.980 1.00 0.00 C ATOM 29 CD PRO A 2 3.743 -1.409 -8.103 1.00 0.00 C ATOM 0 HA PRO A 2 6.251 -2.279 -6.212 1.00 0.00 H new ATOM 0 HB2 PRO A 2 7.007 -1.009 -8.566 1.00 0.00 H new ATOM 0 HB3 PRO A 2 6.307 -2.615 -8.601 1.00 0.00 H new ATOM 0 HG2 PRO A 2 4.978 0.041 -9.099 1.00 0.00 H new ATOM 0 HG3 PRO A 2 4.793 -1.464 -9.978 1.00 0.00 H new ATOM 0 HD2 PRO A 2 2.959 -0.652 -8.136 1.00 0.00 H new ATOM 0 HD3 PRO A 2 3.290 -2.351 -8.412 1.00 0.00 H new ATOM 37 N ALA A 3 7.686 0.002 -6.409 1.00 0.00 N ATOM 38 CA ALA A 3 8.355 1.197 -5.910 1.00 0.00 C ATOM 39 C ALA A 3 8.334 2.313 -6.948 1.00 0.00 C ATOM 40 O ALA A 3 9.018 3.326 -6.799 1.00 0.00 O ATOM 41 CB ALA A 3 9.787 0.871 -5.511 1.00 0.00 C ATOM 0 H ALA A 3 8.299 -0.654 -6.893 1.00 0.00 H new ATOM 0 HA ALA A 3 7.814 1.546 -5.030 1.00 0.00 H new ATOM 0 HB1 ALA A 3 10.275 1.772 -5.140 1.00 0.00 H new ATOM 0 HB2 ALA A 3 9.783 0.112 -4.729 1.00 0.00 H new ATOM 0 HB3 ALA A 3 10.330 0.495 -6.378 1.00 0.00 H new ATOM 47 N TRP A 4 7.545 2.122 -7.999 1.00 0.00 N ATOM 48 CA TRP A 4 7.436 3.114 -9.063 1.00 0.00 C ATOM 49 C TRP A 4 6.183 3.964 -8.887 1.00 0.00 C ATOM 50 O TRP A 4 6.210 5.178 -9.093 1.00 0.00 O ATOM 51 CB TRP A 4 7.413 2.426 -10.429 1.00 0.00 C ATOM 52 CG TRP A 4 8.066 1.077 -10.426 1.00 0.00 C ATOM 53 CD1 TRP A 4 9.271 0.751 -9.870 1.00 0.00 C ATOM 54 CD2 TRP A 4 7.551 -0.126 -11.007 1.00 0.00 C ATOM 55 NE1 TRP A 4 9.535 -0.582 -10.071 1.00 0.00 N ATOM 56 CE2 TRP A 4 8.496 -1.143 -10.765 1.00 0.00 C ATOM 57 CE3 TRP A 4 6.384 -0.444 -11.706 1.00 0.00 C ATOM 58 CZ2 TRP A 4 8.307 -2.452 -11.199 1.00 0.00 C ATOM 59 CZ3 TRP A 4 6.198 -1.744 -12.136 1.00 0.00 C ATOM 60 CH2 TRP A 4 7.155 -2.735 -11.881 1.00 0.00 C ATOM 0 H TRP A 4 6.971 1.290 -8.138 1.00 0.00 H new ATOM 0 HA TRP A 4 8.307 3.767 -9.008 1.00 0.00 H new ATOM 0 HB2 TRP A 4 6.379 2.320 -10.757 1.00 0.00 H new ATOM 0 HB3 TRP A 4 7.915 3.063 -11.157 1.00 0.00 H new ATOM 0 HD1 TRP A 4 9.920 1.440 -9.349 1.00 0.00 H new ATOM 0 HE1 TRP A 4 10.370 -1.075 -9.754 1.00 0.00 H new ATOM 0 HE3 TRP A 4 5.640 0.313 -11.907 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 9.044 -3.217 -11.004 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 5.300 -2.000 -12.678 1.00 0.00 H new ATOM 0 HH2 TRP A 4 6.980 -3.742 -12.230 1.00 0.00 H new ATOM 71 N CYS A 5 5.084 3.321 -8.506 1.00 0.00 N ATOM 72 CA CYS A 5 3.821 4.019 -8.303 1.00 0.00 C ATOM 73 C CYS A 5 3.709 4.536 -6.871 1.00 0.00 C ATOM 74 O CYS A 5 4.683 4.524 -6.119 1.00 0.00 O ATOM 75 CB CYS A 5 2.646 3.089 -8.614 1.00 0.00 C ATOM 76 SG CYS A 5 2.854 2.112 -10.137 1.00 0.00 S ATOM 0 H CYS A 5 5.043 2.317 -8.332 1.00 0.00 H new ATOM 0 HA CYS A 5 3.792 4.871 -8.982 1.00 0.00 H new ATOM 0 HB2 CYS A 5 2.504 2.408 -7.775 1.00 0.00 H new ATOM 0 HB3 CYS A 5 1.737 3.685 -8.699 1.00 0.00 H new ATOM 81 N TRP A 6 2.515 4.988 -6.504 1.00 0.00 N ATOM 82 CA TRP A 6 2.276 5.510 -5.163 1.00 0.00 C ATOM 83 C TRP A 6 0.858 5.193 -4.701 1.00 0.00 C ATOM 84 O TRP A 6 0.647 4.760 -3.568 1.00 0.00 O ATOM 85 CB TRP A 6 2.510 7.021 -5.132 1.00 0.00 C ATOM 86 CG TRP A 6 3.259 7.481 -3.918 1.00 0.00 C ATOM 87 CD1 TRP A 6 4.567 7.871 -3.860 1.00 0.00 C ATOM 88 CD2 TRP A 6 2.745 7.598 -2.587 1.00 0.00 C ATOM 89 NE1 TRP A 6 4.896 8.222 -2.573 1.00 0.00 N ATOM 90 CE2 TRP A 6 3.796 8.064 -1.773 1.00 0.00 C ATOM 91 CE3 TRP A 6 1.498 7.355 -2.003 1.00 0.00 C ATOM 92 CZ2 TRP A 6 3.636 8.291 -0.409 1.00 0.00 C ATOM 93 CZ3 TRP A 6 1.342 7.580 -0.649 1.00 0.00 C ATOM 94 CH2 TRP A 6 2.405 8.045 0.136 1.00 0.00 C ATOM 0 H TRP A 6 1.698 5.004 -7.115 1.00 0.00 H new ATOM 0 HA TRP A 6 2.977 5.027 -4.482 1.00 0.00 H new ATOM 0 HB2 TRP A 6 3.063 7.314 -6.024 1.00 0.00 H new ATOM 0 HB3 TRP A 6 1.548 7.531 -5.172 1.00 0.00 H new ATOM 0 HD1 TRP A 6 5.243 7.899 -4.702 1.00 0.00 H new ATOM 0 HE1 TRP A 6 5.812 8.548 -2.263 1.00 0.00 H new ATOM 0 HE3 TRP A 6 0.672 6.998 -2.600 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 4.455 8.649 0.198 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 0.383 7.394 -0.187 1.00 0.00 H new ATOM 0 HH2 TRP A 6 2.250 8.213 1.192 1.00 0.00 H new ATOM 105 N TYR A 7 -0.110 5.411 -5.584 1.00 0.00 N ATOM 106 CA TYR A 7 -1.509 5.151 -5.265 1.00 0.00 C ATOM 107 C TYR A 7 -2.408 5.479 -6.452 1.00 0.00 C ATOM 108 O TYR A 7 -1.934 5.670 -7.573 1.00 0.00 O ATOM 109 CB TYR A 7 -1.936 5.969 -4.045 1.00 0.00 C ATOM 110 CG TYR A 7 -2.756 5.183 -3.047 1.00 0.00 C ATOM 111 CD1 TYR A 7 -2.229 4.067 -2.410 1.00 0.00 C ATOM 112 CD2 TYR A 7 -4.058 5.559 -2.739 1.00 0.00 C ATOM 113 CE1 TYR A 7 -2.975 3.346 -1.498 1.00 0.00 C ATOM 114 CE2 TYR A 7 -4.811 4.845 -1.827 1.00 0.00 C ATOM 115 CZ TYR A 7 -4.265 3.739 -1.210 1.00 0.00 C ATOM 116 OH TYR A 7 -5.011 3.024 -0.300 1.00 0.00 O ATOM 0 H TYR A 7 0.048 5.767 -6.527 1.00 0.00 H new ATOM 0 HA TYR A 7 -1.613 4.090 -5.037 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -1.046 6.356 -3.548 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -2.514 6.830 -4.380 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -1.218 3.757 -2.632 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -4.489 6.424 -3.221 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -2.550 2.479 -1.013 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -5.821 5.151 -1.599 1.00 0.00 H new ATOM 0 HH TYR A 7 -5.897 3.433 -0.210 1.00 0.00 H new ATOM 126 N THR A 8 -3.712 5.545 -6.199 1.00 0.00 N ATOM 127 CA THR A 8 -4.680 5.849 -7.245 1.00 0.00 C ATOM 128 C THR A 8 -5.053 7.327 -7.234 1.00 0.00 C ATOM 129 O THR A 8 -6.132 7.709 -7.690 1.00 0.00 O ATOM 130 CB THR A 8 -5.960 5.007 -7.088 1.00 0.00 C ATOM 131 OG1 THR A 8 -5.624 3.677 -6.676 1.00 0.00 O ATOM 132 CG2 THR A 8 -6.738 4.957 -8.394 1.00 0.00 C ATOM 0 H THR A 8 -4.122 5.392 -5.278 1.00 0.00 H new ATOM 0 HA THR A 8 -4.207 5.603 -8.196 1.00 0.00 H new ATOM 0 HB THR A 8 -6.586 5.475 -6.328 1.00 0.00 H new ATOM 0 HG1 THR A 8 -6.443 3.148 -6.577 1.00 0.00 H new ATOM 0 HG21 THR A 8 -7.638 4.357 -8.259 1.00 0.00 H new ATOM 0 HG22 THR A 8 -7.017 5.968 -8.690 1.00 0.00 H new ATOM 0 HG23 THR A 8 -6.117 4.510 -9.170 1.00 0.00 H new ATOM 140 N LEU A 9 -4.156 8.156 -6.713 1.00 0.00 N ATOM 141 CA LEU A 9 -4.391 9.594 -6.644 1.00 0.00 C ATOM 142 C LEU A 9 -4.578 10.182 -8.039 1.00 0.00 C ATOM 143 O LEU A 9 -5.272 11.184 -8.213 1.00 0.00 O ATOM 144 CB LEU A 9 -3.225 10.288 -5.938 1.00 0.00 C ATOM 145 CG LEU A 9 -3.387 10.509 -4.434 1.00 0.00 C ATOM 146 CD1 LEU A 9 -4.564 11.428 -4.153 1.00 0.00 C ATOM 147 CD2 LEU A 9 -3.563 9.178 -3.716 1.00 0.00 C ATOM 0 H LEU A 9 -3.258 7.857 -6.332 1.00 0.00 H new ATOM 0 HA LEU A 9 -5.304 9.761 -6.073 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -2.323 9.698 -6.103 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -3.064 11.256 -6.412 1.00 0.00 H new ATOM 0 HG LEU A 9 -2.483 10.986 -4.057 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -4.663 11.573 -3.077 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -4.397 12.391 -4.635 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -5.477 10.980 -4.544 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -3.677 9.354 -2.646 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -4.451 8.673 -4.097 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -2.687 8.552 -3.890 1.00 0.00 H new ATOM 159 N ALA A 10 -3.957 9.551 -9.030 1.00 0.00 N ATOM 160 CA ALA A 10 -4.059 10.009 -10.410 1.00 0.00 C ATOM 161 C ALA A 10 -3.423 11.385 -10.580 1.00 0.00 C ATOM 162 O ALA A 10 -4.102 12.356 -10.912 1.00 0.00 O ATOM 163 CB ALA A 10 -5.516 10.041 -10.849 1.00 0.00 C ATOM 0 H ALA A 10 -3.378 8.721 -8.903 1.00 0.00 H new ATOM 0 HA ALA A 10 -3.516 9.306 -11.042 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -5.577 10.385 -11.882 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -5.941 9.040 -10.774 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -6.075 10.721 -10.206 1.00 0.00 H new ATOM 169 N MET A 11 -2.117 11.460 -10.351 1.00 0.00 N ATOM 170 CA MET A 11 -1.389 12.718 -10.479 1.00 0.00 C ATOM 171 C MET A 11 -1.324 13.161 -11.937 1.00 0.00 C ATOM 172 O MET A 11 -2.026 14.086 -12.348 1.00 0.00 O ATOM 173 CB MET A 11 0.025 12.574 -9.914 1.00 0.00 C ATOM 174 CG MET A 11 0.059 12.367 -8.408 1.00 0.00 C ATOM 175 SD MET A 11 1.729 12.104 -7.781 1.00 0.00 S ATOM 176 CE MET A 11 1.806 10.314 -7.765 1.00 0.00 C ATOM 0 H MET A 11 -1.540 10.665 -10.076 1.00 0.00 H new ATOM 0 HA MET A 11 -1.924 13.478 -9.909 1.00 0.00 H new ATOM 0 HB2 MET A 11 0.518 11.732 -10.400 1.00 0.00 H new ATOM 0 HB3 MET A 11 0.600 13.466 -10.163 1.00 0.00 H new ATOM 0 HG2 MET A 11 -0.377 13.236 -7.916 1.00 0.00 H new ATOM 0 HG3 MET A 11 -0.562 11.509 -8.149 1.00 0.00 H new ATOM 0 HE1 MET A 11 2.782 9.995 -7.400 1.00 0.00 H new ATOM 0 HE2 MET A 11 1.028 9.922 -7.110 1.00 0.00 H new ATOM 0 HE3 MET A 11 1.655 9.934 -8.775 1.00 0.00 H new ATOM 186 N CYS A 12 -0.477 12.496 -12.716 1.00 0.00 N ATOM 187 CA CYS A 12 -0.319 12.822 -14.128 1.00 0.00 C ATOM 188 C CYS A 12 -1.672 12.858 -14.833 1.00 0.00 C ATOM 189 O CYS A 12 -2.634 12.237 -14.384 1.00 0.00 O ATOM 190 CB CYS A 12 0.596 11.802 -14.809 1.00 0.00 C ATOM 191 SG CYS A 12 -0.182 10.179 -15.093 1.00 0.00 S ATOM 0 H CYS A 12 0.111 11.728 -12.393 1.00 0.00 H new ATOM 0 HA CYS A 12 0.134 13.811 -14.198 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.926 12.207 -15.766 1.00 0.00 H new ATOM 0 HB3 CYS A 12 1.487 11.664 -14.197 1.00 0.00 H new ATOM 196 N GLY A 13 -1.737 13.591 -15.940 1.00 0.00 N ATOM 197 CA GLY A 13 -2.975 13.695 -16.689 1.00 0.00 C ATOM 198 C GLY A 13 -3.808 14.890 -16.269 1.00 0.00 C ATOM 199 O GLY A 13 -4.657 15.360 -17.026 1.00 0.00 O ATOM 0 H GLY A 13 -0.954 14.115 -16.331 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -2.748 13.770 -17.752 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -3.557 12.784 -16.551 1.00 0.00 H new ATOM 203 N ALA A 14 -3.567 15.381 -15.058 1.00 0.00 N ATOM 204 CA ALA A 14 -4.301 16.528 -14.539 1.00 0.00 C ATOM 205 C ALA A 14 -3.400 17.753 -14.430 1.00 0.00 C ATOM 206 O ALA A 14 -3.654 18.654 -13.632 1.00 0.00 O ATOM 207 CB ALA A 14 -4.910 16.196 -13.185 1.00 0.00 C ATOM 0 H ALA A 14 -2.869 15.002 -14.418 1.00 0.00 H new ATOM 0 HA ALA A 14 -5.104 16.761 -15.239 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -5.455 17.062 -12.809 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -5.594 15.354 -13.290 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -4.118 15.934 -12.484 1.00 0.00 H new ATOM 213 N GLY A 15 -2.344 17.779 -15.238 1.00 0.00 N ATOM 214 CA GLY A 15 -1.420 18.898 -15.215 1.00 0.00 C ATOM 215 C GLY A 15 -0.115 18.559 -14.522 1.00 0.00 C ATOM 216 O GLY A 15 0.884 19.259 -14.687 1.00 0.00 O ATOM 0 H GLY A 15 -2.112 17.045 -15.908 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -1.213 19.215 -16.237 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -1.888 19.742 -14.708 1.00 0.00 H new ATOM 220 N TYR A 16 -0.124 17.484 -13.742 1.00 0.00 N ATOM 221 CA TYR A 16 1.067 17.056 -13.017 1.00 0.00 C ATOM 222 C TYR A 16 2.218 16.774 -13.979 1.00 0.00 C ATOM 223 O TYR A 16 3.380 17.030 -13.664 1.00 0.00 O ATOM 224 CB TYR A 16 0.763 15.807 -12.188 1.00 0.00 C ATOM 225 CG TYR A 16 0.467 16.102 -10.735 1.00 0.00 C ATOM 226 CD1 TYR A 16 -0.812 16.455 -10.324 1.00 0.00 C ATOM 227 CD2 TYR A 16 1.467 16.026 -9.773 1.00 0.00 C ATOM 228 CE1 TYR A 16 -1.086 16.727 -8.997 1.00 0.00 C ATOM 229 CE2 TYR A 16 1.202 16.294 -8.444 1.00 0.00 C ATOM 230 CZ TYR A 16 -0.076 16.644 -8.061 1.00 0.00 C ATOM 231 OH TYR A 16 -0.346 16.912 -6.739 1.00 0.00 O ATOM 0 H TYR A 16 -0.942 16.893 -13.595 1.00 0.00 H new ATOM 0 HA TYR A 16 1.365 17.864 -12.349 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -0.090 15.289 -12.626 1.00 0.00 H new ATOM 0 HB3 TYR A 16 1.613 15.127 -12.246 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -1.606 16.518 -11.054 1.00 0.00 H new ATOM 0 HD2 TYR A 16 2.469 15.753 -10.070 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -2.085 17.003 -8.694 1.00 0.00 H new ATOM 0 HE2 TYR A 16 1.991 16.230 -7.709 1.00 0.00 H new ATOM 0 HH TYR A 16 0.473 16.808 -6.210 1.00 0.00 H new ATOM 241 N ASP A 17 1.884 16.247 -15.152 1.00 0.00 N ATOM 242 CA ASP A 17 2.889 15.932 -16.161 1.00 0.00 C ATOM 243 C ASP A 17 2.632 16.714 -17.446 1.00 0.00 C ATOM 244 O ASP A 17 1.742 17.562 -17.500 1.00 0.00 O ATOM 245 CB ASP A 17 2.893 14.431 -16.455 1.00 0.00 C ATOM 246 CG ASP A 17 3.283 13.605 -15.245 1.00 0.00 C ATOM 247 OD1 ASP A 17 2.665 13.791 -14.177 1.00 0.00 O ATOM 248 OD2 ASP A 17 4.207 12.773 -15.367 1.00 0.00 O ATOM 0 H ASP A 17 0.926 16.029 -15.427 1.00 0.00 H new ATOM 0 HA ASP A 17 3.865 16.221 -15.770 1.00 0.00 H new ATOM 0 HB2 ASP A 17 1.903 14.128 -16.794 1.00 0.00 H new ATOM 0 HB3 ASP A 17 3.586 14.225 -17.270 1.00 0.00 H new ATOM 253 N SER A 18 3.419 16.423 -18.477 1.00 0.00 N ATOM 254 CA SER A 18 3.280 17.102 -19.760 1.00 0.00 C ATOM 255 C SER A 18 2.190 16.450 -20.605 1.00 0.00 C ATOM 256 O SER A 18 2.560 15.487 -21.276 1.00 0.00 O ATOM 257 CB SER A 18 4.609 17.083 -20.517 1.00 0.00 C ATOM 258 OG SER A 18 5.510 18.042 -19.991 1.00 0.00 O ATOM 0 H SER A 18 4.159 15.722 -18.449 1.00 0.00 H new ATOM 0 HA SER A 18 2.995 18.136 -19.567 1.00 0.00 H new ATOM 0 HB2 SER A 18 5.053 16.089 -20.454 1.00 0.00 H new ATOM 0 HB3 SER A 18 4.432 17.286 -21.573 1.00 0.00 H new ATOM 263 N GLY A 19 1.043 16.427 -19.906 1.00 0.00 N ATOM 264 CA GLY A 19 0.163 15.273 -19.947 1.00 0.00 C ATOM 265 C GLY A 19 0.864 14.027 -20.450 1.00 0.00 C ATOM 266 O GLY A 19 0.695 13.632 -21.604 1.00 0.00 O ATOM 0 H GLY A 19 0.716 17.191 -19.315 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -0.232 15.086 -18.949 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -0.689 15.492 -20.591 1.00 0.00 H new ATOM 270 N THR A 20 1.656 13.404 -19.582 1.00 0.00 N ATOM 271 CA THR A 20 2.387 12.197 -19.945 1.00 0.00 C ATOM 272 C THR A 20 2.630 11.314 -18.726 1.00 0.00 C ATOM 273 O THR A 20 2.969 11.805 -17.649 1.00 0.00 O ATOM 274 CB THR A 20 3.741 12.535 -20.598 1.00 0.00 C ATOM 275 OG1 THR A 20 4.297 11.365 -21.206 1.00 0.00 O ATOM 276 CG2 THR A 20 4.714 13.090 -19.569 1.00 0.00 C ATOM 0 H THR A 20 1.807 13.716 -18.623 1.00 0.00 H new ATOM 0 HA THR A 20 1.770 11.658 -20.664 1.00 0.00 H new ATOM 0 HB THR A 20 3.572 13.295 -21.361 1.00 0.00 H new ATOM 0 HG1 THR A 20 5.157 11.589 -21.620 1.00 0.00 H new ATOM 0 HG21 THR A 20 5.663 13.321 -20.053 1.00 0.00 H new ATOM 0 HG22 THR A 20 4.300 13.998 -19.129 1.00 0.00 H new ATOM 0 HG23 THR A 20 4.877 12.349 -18.786 1.00 0.00 H new ATOM 284 N CYS A 21 2.456 10.009 -18.903 1.00 0.00 N ATOM 285 CA CYS A 21 2.657 9.056 -17.818 1.00 0.00 C ATOM 286 C CYS A 21 3.522 7.885 -18.275 1.00 0.00 C ATOM 287 O CYS A 21 4.029 7.875 -19.397 1.00 0.00 O ATOM 288 CB CYS A 21 1.310 8.540 -17.308 1.00 0.00 C ATOM 289 SG CYS A 21 0.067 9.845 -17.042 1.00 0.00 S ATOM 0 H CYS A 21 2.176 9.587 -19.788 1.00 0.00 H new ATOM 0 HA CYS A 21 3.172 9.571 -17.007 1.00 0.00 H new ATOM 0 HB2 CYS A 21 0.916 7.817 -18.022 1.00 0.00 H new ATOM 0 HB3 CYS A 21 1.468 8.007 -16.370 1.00 0.00 H new ATOM 294 N ASP A 22 3.687 6.901 -17.398 1.00 0.00 N ATOM 295 CA ASP A 22 4.489 5.724 -17.711 1.00 0.00 C ATOM 296 C ASP A 22 4.026 4.519 -16.899 1.00 0.00 C ATOM 297 O ASP A 22 3.356 3.627 -17.419 1.00 0.00 O ATOM 298 CB ASP A 22 5.968 6.002 -17.437 1.00 0.00 C ATOM 299 CG ASP A 22 6.776 6.147 -18.712 1.00 0.00 C ATOM 300 OD1 ASP A 22 7.072 5.114 -19.348 1.00 0.00 O ATOM 301 OD2 ASP A 22 7.110 7.294 -19.075 1.00 0.00 O ATOM 0 H ASP A 22 3.276 6.895 -16.465 1.00 0.00 H new ATOM 0 HA ASP A 22 4.360 5.497 -18.769 1.00 0.00 H new ATOM 0 HB2 ASP A 22 6.060 6.914 -16.846 1.00 0.00 H new ATOM 0 HB3 ASP A 22 6.382 5.191 -16.838 1.00 0.00 H new ATOM 306 N TYR A 23 4.389 4.499 -15.621 1.00 0.00 N ATOM 307 CA TYR A 23 4.014 3.401 -14.737 1.00 0.00 C ATOM 308 C TYR A 23 2.500 3.342 -14.554 1.00 0.00 C ATOM 309 O TYR A 23 1.941 2.288 -14.255 1.00 0.00 O ATOM 310 CB TYR A 23 4.697 3.557 -13.378 1.00 0.00 C ATOM 311 CG TYR A 23 6.164 3.909 -13.475 1.00 0.00 C ATOM 312 CD1 TYR A 23 7.000 3.249 -14.368 1.00 0.00 C ATOM 313 CD2 TYR A 23 6.715 4.901 -12.673 1.00 0.00 C ATOM 314 CE1 TYR A 23 8.341 3.567 -14.459 1.00 0.00 C ATOM 315 CE2 TYR A 23 8.055 5.227 -12.759 1.00 0.00 C ATOM 316 CZ TYR A 23 8.864 4.557 -13.653 1.00 0.00 C ATOM 317 OH TYR A 23 10.199 4.878 -13.740 1.00 0.00 O ATOM 0 H TYR A 23 4.942 5.230 -15.174 1.00 0.00 H new ATOM 0 HA TYR A 23 4.343 2.469 -15.197 1.00 0.00 H new ATOM 0 HB2 TYR A 23 4.183 4.332 -12.809 1.00 0.00 H new ATOM 0 HB3 TYR A 23 4.591 2.627 -12.819 1.00 0.00 H new ATOM 0 HD1 TYR A 23 6.594 2.474 -15.002 1.00 0.00 H new ATOM 0 HD2 TYR A 23 6.085 5.426 -11.970 1.00 0.00 H new ATOM 0 HE1 TYR A 23 8.977 3.043 -15.157 1.00 0.00 H new ATOM 0 HE2 TYR A 23 8.467 6.002 -12.130 1.00 0.00 H new ATOM 0 HH TYR A 23 10.405 5.596 -13.105 1.00 0.00 H new ATOM 327 N MET A 24 1.844 4.483 -14.738 1.00 0.00 N ATOM 328 CA MET A 24 0.394 4.562 -14.595 1.00 0.00 C ATOM 329 C MET A 24 -0.302 3.686 -15.631 1.00 0.00 C ATOM 330 O MET A 24 -1.256 2.974 -15.316 1.00 0.00 O ATOM 331 CB MET A 24 -0.076 6.011 -14.736 1.00 0.00 C ATOM 332 CG MET A 24 0.255 6.877 -13.532 1.00 0.00 C ATOM 333 SD MET A 24 1.891 7.627 -13.644 1.00 0.00 S ATOM 334 CE MET A 24 2.809 6.615 -12.486 1.00 0.00 C ATOM 0 H MET A 24 2.292 5.365 -14.986 1.00 0.00 H new ATOM 0 HA MET A 24 0.131 4.198 -13.602 1.00 0.00 H new ATOM 0 HB2 MET A 24 0.381 6.448 -15.624 1.00 0.00 H new ATOM 0 HB3 MET A 24 -1.154 6.021 -14.895 1.00 0.00 H new ATOM 0 HG2 MET A 24 -0.495 7.663 -13.437 1.00 0.00 H new ATOM 0 HG3 MET A 24 0.198 6.272 -12.627 1.00 0.00 H new ATOM 0 HE1 MET A 24 3.848 6.545 -12.808 1.00 0.00 H new ATOM 0 HE2 MET A 24 2.766 7.066 -11.495 1.00 0.00 H new ATOM 0 HE3 MET A 24 2.373 5.617 -12.450 1.00 0.00 H new ATOM 344 N TYR A 25 0.180 3.743 -16.868 1.00 0.00 N ATOM 345 CA TYR A 25 -0.399 2.957 -17.951 1.00 0.00 C ATOM 346 C TYR A 25 -0.168 1.466 -17.725 1.00 0.00 C ATOM 347 O TYR A 25 -0.745 0.625 -18.415 1.00 0.00 O ATOM 348 CB TYR A 25 0.200 3.380 -19.293 1.00 0.00 C ATOM 349 CG TYR A 25 -0.401 4.650 -19.851 1.00 0.00 C ATOM 350 CD1 TYR A 25 -0.407 5.824 -19.107 1.00 0.00 C ATOM 351 CD2 TYR A 25 -0.965 4.677 -21.121 1.00 0.00 C ATOM 352 CE1 TYR A 25 -0.956 6.987 -19.613 1.00 0.00 C ATOM 353 CE2 TYR A 25 -1.514 5.835 -21.634 1.00 0.00 C ATOM 354 CZ TYR A 25 -1.508 6.987 -20.877 1.00 0.00 C ATOM 355 OH TYR A 25 -2.056 8.143 -21.384 1.00 0.00 O ATOM 0 H TYR A 25 0.970 4.325 -17.145 1.00 0.00 H new ATOM 0 HA TYR A 25 -1.473 3.142 -17.966 1.00 0.00 H new ATOM 0 HB2 TYR A 25 1.275 3.518 -19.174 1.00 0.00 H new ATOM 0 HB3 TYR A 25 0.060 2.574 -20.014 1.00 0.00 H new ATOM 0 HD1 TYR A 25 0.025 5.827 -18.117 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -0.974 3.776 -21.717 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -0.953 7.891 -19.022 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -1.946 5.838 -22.624 1.00 0.00 H new ATOM 0 HH TYR A 25 -2.401 7.974 -22.286 1.00 0.00 H new ATOM 365 N SER A 26 0.681 1.146 -16.754 1.00 0.00 N ATOM 366 CA SER A 26 0.993 -0.244 -16.438 1.00 0.00 C ATOM 367 C SER A 26 -0.027 -0.820 -15.460 1.00 0.00 C ATOM 368 O SER A 26 0.299 -1.679 -14.640 1.00 0.00 O ATOM 369 CB SER A 26 2.400 -0.351 -15.848 1.00 0.00 C ATOM 370 OG SER A 26 2.969 -1.621 -16.115 1.00 0.00 O ATOM 0 H SER A 26 1.165 1.830 -16.172 1.00 0.00 H new ATOM 0 HA SER A 26 0.950 -0.820 -17.362 1.00 0.00 H new ATOM 0 HB2 SER A 26 3.034 0.430 -16.267 1.00 0.00 H new ATOM 0 HB3 SER A 26 2.360 -0.186 -14.771 1.00 0.00 H new ATOM 0 HG SER A 26 3.869 -1.664 -15.729 1.00 0.00 H new ATOM 376 N HIS A 27 -1.264 -0.342 -15.554 1.00 0.00 N ATOM 377 CA HIS A 27 -2.333 -0.809 -14.679 1.00 0.00 C ATOM 378 C HIS A 27 -1.941 -0.655 -13.213 1.00 0.00 C ATOM 379 O HIS A 27 -1.996 -1.612 -12.440 1.00 0.00 O ATOM 380 CB HIS A 27 -2.663 -2.272 -14.979 1.00 0.00 C ATOM 381 CG HIS A 27 -3.632 -2.447 -16.108 1.00 0.00 C ATOM 382 ND1 HIS A 27 -4.347 -3.608 -16.313 1.00 0.00 N ATOM 383 CD2 HIS A 27 -4.004 -1.599 -17.096 1.00 0.00 C ATOM 384 CE1 HIS A 27 -5.115 -3.468 -17.379 1.00 0.00 C ATOM 385 NE2 HIS A 27 -4.926 -2.257 -17.872 1.00 0.00 N ATOM 0 H HIS A 27 -1.551 0.368 -16.227 1.00 0.00 H new ATOM 0 HA HIS A 27 -3.216 -0.198 -14.867 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -1.741 -2.803 -15.217 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -3.075 -2.734 -14.082 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -3.643 -0.592 -17.246 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -5.783 -4.216 -17.779 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -5.390 -1.873 -18.695 1.00 0.00 H new ATOM 393 N CYS A 28 -1.543 0.556 -12.836 1.00 0.00 N ATOM 394 CA CYS A 28 -1.141 0.836 -11.463 1.00 0.00 C ATOM 395 C CYS A 28 -2.073 1.859 -10.821 1.00 0.00 C ATOM 396 O CYS A 28 -2.140 1.972 -9.597 1.00 0.00 O ATOM 397 CB CYS A 28 0.300 1.349 -11.427 1.00 0.00 C ATOM 398 SG CYS A 28 1.246 0.808 -9.966 1.00 0.00 S ATOM 0 H CYS A 28 -1.490 1.359 -13.463 1.00 0.00 H new ATOM 0 HA CYS A 28 -1.204 -0.092 -10.895 1.00 0.00 H new ATOM 0 HB2 CYS A 28 0.817 1.013 -12.326 1.00 0.00 H new ATOM 0 HB3 CYS A 28 0.287 2.439 -11.455 1.00 0.00 H new ATOM 403 N PHE A 29 -2.791 2.604 -11.656 1.00 0.00 N ATOM 404 CA PHE A 29 -3.719 3.618 -11.170 1.00 0.00 C ATOM 405 C PHE A 29 -5.150 3.289 -11.585 1.00 0.00 C ATOM 406 O PHE A 29 -6.107 3.698 -10.929 1.00 0.00 O ATOM 407 CB PHE A 29 -3.325 4.997 -11.705 1.00 0.00 C ATOM 408 CG PHE A 29 -2.194 5.633 -10.950 1.00 0.00 C ATOM 409 CD1 PHE A 29 -0.987 4.969 -10.797 1.00 0.00 C ATOM 410 CD2 PHE A 29 -2.336 6.893 -10.393 1.00 0.00 C ATOM 411 CE1 PHE A 29 0.056 5.552 -10.101 1.00 0.00 C ATOM 412 CE2 PHE A 29 -1.297 7.481 -9.697 1.00 0.00 C ATOM 413 CZ PHE A 29 -0.099 6.810 -9.552 1.00 0.00 C ATOM 0 H PHE A 29 -2.748 2.524 -12.672 1.00 0.00 H new ATOM 0 HA PHE A 29 -3.669 3.630 -10.081 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -3.044 4.904 -12.754 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -4.193 5.655 -11.665 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -0.860 3.986 -11.226 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -3.271 7.423 -10.504 1.00 0.00 H new ATOM 0 HE1 PHE A 29 0.991 5.024 -9.987 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -1.422 8.464 -9.267 1.00 0.00 H new ATOM 0 HZ PHE A 29 0.715 7.268 -9.010 1.00 0.00 H new ATOM 423 N GLY A 30 -5.287 2.546 -12.679 1.00 0.00 N ATOM 424 CA GLY A 30 -6.604 2.174 -13.163 1.00 0.00 C ATOM 425 C GLY A 30 -7.204 3.226 -14.075 1.00 0.00 C ATOM 426 O GLY A 30 -8.423 3.388 -14.129 1.00 0.00 O ATOM 0 H GLY A 30 -4.510 2.195 -13.239 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -6.537 1.228 -13.700 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -7.268 2.012 -12.314 1.00 0.00 H new ATOM 430 N VAL A 31 -6.346 3.943 -14.793 1.00 0.00 N ATOM 431 CA VAL A 31 -6.799 4.985 -15.707 1.00 0.00 C ATOM 432 C VAL A 31 -6.783 4.495 -17.151 1.00 0.00 C ATOM 433 O VAL A 31 -7.611 4.903 -17.966 1.00 0.00 O ATOM 434 CB VAL A 31 -5.924 6.248 -15.596 1.00 0.00 C ATOM 435 CG1 VAL A 31 -6.003 6.831 -14.194 1.00 0.00 C ATOM 436 CG2 VAL A 31 -4.484 5.933 -15.971 1.00 0.00 C ATOM 0 H VAL A 31 -5.334 3.822 -14.760 1.00 0.00 H new ATOM 0 HA VAL A 31 -7.821 5.233 -15.422 1.00 0.00 H new ATOM 0 HB VAL A 31 -6.303 6.994 -16.295 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -5.379 7.722 -14.135 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -7.036 7.096 -13.968 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -5.651 6.093 -13.473 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -3.880 6.837 -15.887 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -4.091 5.170 -15.298 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -4.447 5.566 -16.997 1.00 0.00 H new ATOM 446 N LYS A 32 -5.836 3.616 -17.461 1.00 0.00 N ATOM 447 CA LYS A 32 -5.712 3.067 -18.806 1.00 0.00 C ATOM 448 C LYS A 32 -7.046 2.506 -19.290 1.00 0.00 C ATOM 449 O LYS A 32 -7.775 1.868 -18.529 1.00 0.00 O ATOM 450 CB LYS A 32 -4.645 1.970 -18.835 1.00 0.00 C ATOM 451 CG LYS A 32 -4.638 1.162 -20.121 1.00 0.00 C ATOM 452 CD LYS A 32 -3.247 0.642 -20.445 1.00 0.00 C ATOM 453 CE LYS A 32 -2.420 1.684 -21.182 1.00 0.00 C ATOM 454 NZ LYS A 32 -1.444 1.058 -22.116 1.00 0.00 N ATOM 0 H LYS A 32 -5.143 3.268 -16.798 1.00 0.00 H new ATOM 0 HA LYS A 32 -5.413 3.874 -19.475 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -3.664 2.425 -18.696 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -4.806 1.296 -17.993 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -5.329 0.324 -20.029 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -4.997 1.781 -20.943 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -2.739 0.359 -19.523 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -3.327 -0.258 -21.054 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -3.083 2.346 -21.739 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -1.887 2.302 -20.460 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -0.900 1.801 -22.599 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -0.795 0.446 -21.581 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -1.954 0.489 -22.821 1.00 0.00 H new ATOM 468 N HIS A 33 -7.358 2.747 -20.559 1.00 0.00 N ATOM 469 CA HIS A 33 -8.604 2.264 -21.144 1.00 0.00 C ATOM 470 C HIS A 33 -8.326 1.331 -22.319 1.00 0.00 C ATOM 471 O HIS A 33 -9.013 0.326 -22.503 1.00 0.00 O ATOM 472 CB HIS A 33 -9.466 3.440 -21.605 1.00 0.00 C ATOM 473 CG HIS A 33 -10.906 3.083 -21.810 1.00 0.00 C ATOM 474 ND1 HIS A 33 -11.510 3.074 -23.049 1.00 0.00 N ATOM 475 CD2 HIS A 33 -11.863 2.720 -20.924 1.00 0.00 C ATOM 476 CE1 HIS A 33 -12.776 2.722 -22.917 1.00 0.00 C ATOM 477 NE2 HIS A 33 -13.016 2.501 -21.637 1.00 0.00 N ATOM 0 H HIS A 33 -6.766 3.273 -21.202 1.00 0.00 H new ATOM 0 HA HIS A 33 -9.144 1.706 -20.379 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -9.400 4.239 -20.867 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -9.061 3.833 -22.538 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -11.742 2.621 -19.855 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -13.493 2.630 -23.719 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -13.912 2.214 -21.242 1.00 0.00 H new ATOM 485 N SER A 34 -7.315 1.671 -23.112 1.00 0.00 N ATOM 486 CA SER A 34 -6.949 0.866 -24.272 1.00 0.00 C ATOM 487 C SER A 34 -6.002 -0.262 -23.874 1.00 0.00 C ATOM 488 O SER A 34 -5.134 -0.085 -23.019 1.00 0.00 O ATOM 489 CB SER A 34 -6.295 1.743 -25.342 1.00 0.00 C ATOM 490 OG SER A 34 -4.900 1.859 -25.123 1.00 0.00 O ATOM 0 H SER A 34 -6.735 2.498 -22.973 1.00 0.00 H new ATOM 0 HA SER A 34 -7.859 0.426 -24.679 1.00 0.00 H new ATOM 0 HB2 SER A 34 -6.477 1.316 -26.328 1.00 0.00 H new ATOM 0 HB3 SER A 34 -6.751 2.733 -25.334 1.00 0.00 H new ATOM 0 HG SER A 34 -4.439 1.105 -25.545 1.00 0.00 H new ATOM 496 N SER A 35 -6.176 -1.421 -24.501 1.00 0.00 N ATOM 497 CA SER A 35 -5.340 -2.580 -24.210 1.00 0.00 C ATOM 498 C SER A 35 -3.951 -2.415 -24.820 1.00 0.00 C ATOM 499 O SER A 35 -2.945 -2.433 -24.114 1.00 0.00 O ATOM 500 CB SER A 35 -5.996 -3.855 -24.744 1.00 0.00 C ATOM 501 OG SER A 35 -7.252 -4.078 -24.128 1.00 0.00 O ATOM 0 H SER A 35 -6.888 -1.582 -25.213 1.00 0.00 H new ATOM 0 HA SER A 35 -5.235 -2.659 -23.128 1.00 0.00 H new ATOM 0 HB2 SER A 35 -6.126 -3.777 -25.823 1.00 0.00 H new ATOM 0 HB3 SER A 35 -5.342 -4.708 -24.563 1.00 0.00 H new ATOM 0 HG SER A 35 -7.652 -4.897 -24.487 1.00 0.00 H new ATOM 507 N GLY A 36 -3.907 -2.254 -26.140 1.00 0.00 N ATOM 508 CA GLY A 36 -2.638 -2.088 -26.824 1.00 0.00 C ATOM 509 C GLY A 36 -2.168 -0.647 -26.832 1.00 0.00 C ATOM 510 O GLY A 36 -2.527 0.136 -25.954 1.00 0.00 O ATOM 0 H GLY A 36 -4.727 -2.236 -26.747 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -1.884 -2.710 -26.341 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -2.733 -2.442 -27.851 1.00 0.00 H new ATOM 514 N GLY A 37 -1.360 -0.295 -27.828 1.00 0.00 N ATOM 515 CA GLY A 37 -0.851 1.060 -27.927 1.00 0.00 C ATOM 516 C GLY A 37 -0.273 1.364 -29.296 1.00 0.00 C ATOM 517 O GLY A 37 -1.003 1.713 -30.222 1.00 0.00 O ATOM 0 H GLY A 37 -1.049 -0.925 -28.568 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -1.655 1.764 -27.711 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -0.082 1.212 -27.169 1.00 0.00 H new ATOM 521 N GLY A 38 1.044 1.232 -29.423 1.00 0.00 N ATOM 522 CA GLY A 38 1.697 1.501 -30.690 1.00 0.00 C ATOM 523 C GLY A 38 2.705 0.431 -31.061 1.00 0.00 C ATOM 524 O GLY A 38 2.341 -0.720 -31.298 1.00 0.00 O ATOM 0 H GLY A 38 1.670 0.944 -28.671 1.00 0.00 H new ATOM 0 HA2 GLY A 38 0.944 1.575 -31.475 1.00 0.00 H new ATOM 0 HA3 GLY A 38 2.199 2.467 -30.639 1.00 0.00 H new ATOM 528 N GLY A 39 3.978 0.813 -31.113 1.00 0.00 N ATOM 529 CA GLY A 39 5.022 -0.134 -31.461 1.00 0.00 C ATOM 530 C GLY A 39 6.248 0.543 -32.042 1.00 0.00 C ATOM 531 O GLY A 39 7.373 0.086 -31.837 1.00 0.00 O ATOM 0 H GLY A 39 4.305 1.760 -30.921 1.00 0.00 H new ATOM 0 HA2 GLY A 39 5.308 -0.697 -30.573 1.00 0.00 H new ATOM 0 HA3 GLY A 39 4.631 -0.852 -32.182 1.00 0.00 H new ATOM 535 N SER A 40 6.031 1.634 -32.770 1.00 0.00 N ATOM 536 CA SER A 40 7.127 2.371 -33.387 1.00 0.00 C ATOM 537 C SER A 40 6.864 3.873 -33.342 1.00 0.00 C ATOM 538 O SER A 40 5.977 4.381 -34.028 1.00 0.00 O ATOM 539 CB SER A 40 7.321 1.919 -34.836 1.00 0.00 C ATOM 540 OG SER A 40 7.424 0.508 -34.921 1.00 0.00 O ATOM 0 H SER A 40 5.106 2.027 -32.947 1.00 0.00 H new ATOM 0 HA SER A 40 8.036 2.162 -32.824 1.00 0.00 H new ATOM 0 HB2 SER A 40 6.483 2.263 -35.443 1.00 0.00 H new ATOM 0 HB3 SER A 40 8.221 2.378 -35.246 1.00 0.00 H new ATOM 0 HG SER A 40 7.546 0.245 -35.857 1.00 0.00 H new ATOM 546 N TYR A 41 7.642 4.579 -32.529 1.00 0.00 N ATOM 547 CA TYR A 41 7.493 6.023 -32.391 1.00 0.00 C ATOM 548 C TYR A 41 8.710 6.633 -31.701 1.00 0.00 C ATOM 549 O TYR A 41 9.460 5.940 -31.014 1.00 0.00 O ATOM 550 CB TYR A 41 6.226 6.353 -31.601 1.00 0.00 C ATOM 551 CG TYR A 41 5.617 7.689 -31.962 1.00 0.00 C ATOM 552 CD1 TYR A 41 6.005 8.851 -31.307 1.00 0.00 C ATOM 553 CD2 TYR A 41 4.654 7.789 -32.958 1.00 0.00 C ATOM 554 CE1 TYR A 41 5.451 10.074 -31.633 1.00 0.00 C ATOM 555 CE2 TYR A 41 4.096 9.008 -33.292 1.00 0.00 C ATOM 556 CZ TYR A 41 4.498 10.147 -32.627 1.00 0.00 C ATOM 557 OH TYR A 41 3.943 11.363 -32.956 1.00 0.00 O ATOM 0 H TYR A 41 8.382 4.175 -31.955 1.00 0.00 H new ATOM 0 HA TYR A 41 7.412 6.451 -33.390 1.00 0.00 H new ATOM 0 HB2 TYR A 41 5.488 5.569 -31.771 1.00 0.00 H new ATOM 0 HB3 TYR A 41 6.460 6.346 -30.536 1.00 0.00 H new ATOM 0 HD1 TYR A 41 6.753 8.797 -30.529 1.00 0.00 H new ATOM 0 HD2 TYR A 41 4.336 6.899 -33.480 1.00 0.00 H new ATOM 0 HE1 TYR A 41 5.762 10.968 -31.112 1.00 0.00 H new ATOM 0 HE2 TYR A 41 3.349 9.068 -34.070 1.00 0.00 H new ATOM 0 HH TYR A 41 3.290 11.240 -33.676 1.00 0.00 H new ATOM 567 N HIS A 42 8.898 7.935 -31.890 1.00 0.00 N ATOM 568 CA HIS A 42 10.022 8.641 -31.285 1.00 0.00 C ATOM 569 C HIS A 42 9.613 9.281 -29.962 1.00 0.00 C ATOM 570 O HIS A 42 10.025 10.398 -29.647 1.00 0.00 O ATOM 571 CB HIS A 42 10.553 9.710 -32.240 1.00 0.00 C ATOM 572 CG HIS A 42 11.416 9.161 -33.334 1.00 0.00 C ATOM 573 ND1 HIS A 42 12.253 8.079 -33.161 1.00 0.00 N ATOM 574 CD2 HIS A 42 11.567 9.550 -34.622 1.00 0.00 C ATOM 575 CE1 HIS A 42 12.883 7.827 -34.295 1.00 0.00 C ATOM 576 NE2 HIS A 42 12.484 8.705 -35.197 1.00 0.00 N ATOM 0 H HIS A 42 8.287 8.523 -32.457 1.00 0.00 H new ATOM 0 HA HIS A 42 10.812 7.916 -31.088 1.00 0.00 H new ATOM 0 HB2 HIS A 42 9.710 10.239 -32.684 1.00 0.00 H new ATOM 0 HB3 HIS A 42 11.125 10.443 -31.670 1.00 0.00 H new ATOM 0 HD2 HIS A 42 11.061 10.372 -35.107 1.00 0.00 H new ATOM 0 HE1 HIS A 42 13.602 7.037 -34.457 1.00 0.00 H new ATOM 0 HE2 HIS A 42 12.805 8.748 -36.164 1.00 0.00 H new ATOM 584 N CYS A 43 8.801 8.566 -29.190 1.00 0.00 N ATOM 585 CA CYS A 43 8.336 9.064 -27.901 1.00 0.00 C ATOM 586 C CYS A 43 9.511 9.347 -26.971 1.00 0.00 C ATOM 587 O CYS A 43 9.321 9.985 -25.936 1.00 0.00 O ATOM 588 CB CYS A 43 7.389 8.052 -27.252 1.00 0.00 C ATOM 589 SG CYS A 43 8.210 6.535 -26.666 1.00 0.00 S ATOM 0 H CYS A 43 8.451 7.640 -29.435 1.00 0.00 H new ATOM 0 HA CYS A 43 7.799 9.997 -28.072 1.00 0.00 H new ATOM 0 HB2 CYS A 43 6.887 8.529 -26.410 1.00 0.00 H new ATOM 0 HB3 CYS A 43 6.617 7.780 -27.972 1.00 0.00 H new TER 594 CYS A 43 HETATM 595 C1 NAG A 101 6.063 19.205 -20.540 1.00 0.00 C HETATM 596 C2 NAG A 101 6.442 20.271 -19.510 1.00 0.00 C HETATM 597 C3 NAG A 101 6.934 21.523 -20.243 1.00 0.00 C HETATM 598 C4 NAG A 101 8.053 21.119 -21.209 1.00 0.00 C HETATM 599 C5 NAG A 101 7.552 19.988 -22.110 1.00 0.00 C HETATM 600 C6 NAG A 101 8.653 19.600 -23.099 1.00 0.00 C HETATM 601 C7 NAG A 101 5.021 19.928 -17.561 1.00 0.00 C HETATM 602 C8 NAG A 101 3.817 20.274 -16.725 1.00 0.00 C HETATM 603 N2 NAG A 101 5.272 20.607 -18.698 1.00 0.00 N HETATM 604 O3 NAG A 101 7.435 22.473 -19.302 1.00 0.00 O HETATM 605 O4 NAG A 101 8.425 22.240 -22.012 1.00 0.00 O HETATM 606 O5 NAG A 101 7.206 18.855 -21.316 1.00 0.00 O HETATM 607 O6 NAG A 101 8.185 18.549 -23.945 1.00 0.00 O HETATM 608 O7 NAG A 101 5.766 19.038 -17.211 1.00 0.00 O HETATM 0 HO6 NAG A 101 7.569 17.975 -23.443 1.00 0.00 H new HETATM 0 HO4 NAG A 101 9.372 22.169 -22.254 1.00 0.00 H new HETATM 0 HO3 NAG A 101 7.749 23.270 -19.778 1.00 0.00 H new HETATM 0 HN2 NAG A 101 4.646 21.356 -18.993 1.00 0.00 H new HETATM 0 H83 NAG A 101 3.886 21.312 -16.401 1.00 0.00 H new HETATM 0 H82 NAG A 101 2.912 20.138 -17.317 1.00 0.00 H new HETATM 0 H81 NAG A 101 3.781 19.623 -15.852 1.00 0.00 H new HETATM 0 H62 NAG A 101 8.939 20.464 -23.699 1.00 0.00 H new HETATM 0 H61 NAG A 101 9.544 19.278 -22.560 1.00 0.00 H new HETATM 0 H5 NAG A 101 6.672 20.326 -22.656 1.00 0.00 H new HETATM 0 H4 NAG A 101 8.921 20.782 -20.642 1.00 0.00 H new HETATM 0 H3 NAG A 101 6.109 21.974 -20.794 1.00 0.00 H new HETATM 0 H2 NAG A 101 7.231 19.890 -18.861 1.00 0.00 H new HETATM 623 C1 NAG A 102 7.309 4.766 -26.744 1.00 0.00 C HETATM 624 C2 NAG A 102 6.257 3.678 -26.963 1.00 0.00 C HETATM 625 C3 NAG A 102 6.641 2.437 -26.151 1.00 0.00 C HETATM 626 C4 NAG A 102 8.077 2.041 -26.512 1.00 0.00 C HETATM 627 C5 NAG A 102 8.992 3.253 -26.326 1.00 0.00 C HETATM 628 C6 NAG A 102 10.433 2.856 -26.653 1.00 0.00 C HETATM 629 C7 NAG A 102 4.137 4.801 -27.391 1.00 0.00 C HETATM 630 C8 NAG A 102 2.791 5.302 -26.939 1.00 0.00 C HETATM 631 N2 NAG A 102 4.948 4.164 -26.523 1.00 0.00 N HETATM 632 O3 NAG A 102 5.756 1.359 -26.460 1.00 0.00 O HETATM 633 O4 NAG A 102 8.512 0.980 -25.660 1.00 0.00 O HETATM 634 O5 NAG A 102 8.581 4.306 -27.195 1.00 0.00 O HETATM 635 O6 NAG A 102 11.290 3.986 -26.475 1.00 0.00 O HETATM 636 O7 NAG A 102 4.492 4.970 -28.538 1.00 0.00 O HETATM 0 HO6 NAG A 102 10.824 4.798 -26.764 1.00 0.00 H new HETATM 0 HO4 NAG A 102 9.158 0.420 -26.139 1.00 0.00 H new HETATM 0 HO3 NAG A 102 6.009 0.569 -25.939 1.00 0.00 H new HETATM 0 HN2 NAG A 102 4.649 4.020 -25.558 1.00 0.00 H new HETATM 0 H83 NAG A 102 2.190 4.464 -26.586 1.00 0.00 H new HETATM 0 H82 NAG A 102 2.923 6.020 -26.129 1.00 0.00 H new HETATM 0 H81 NAG A 102 2.284 5.786 -27.774 1.00 0.00 H new HETATM 0 H62 NAG A 102 10.752 2.039 -26.006 1.00 0.00 H new HETATM 0 H61 NAG A 102 10.498 2.495 -27.679 1.00 0.00 H new HETATM 0 H5 NAG A 102 8.931 3.595 -25.293 1.00 0.00 H new HETATM 0 H4 NAG A 102 8.114 1.706 -27.549 1.00 0.00 H new HETATM 0 H3 NAG A 102 6.569 2.657 -25.086 1.00 0.00 H new HETATM 0 H2 NAG A 102 6.209 3.424 -28.022 1.00 0.00 H new