USER MOD reduce.3.24.130724 H: found=0, std=0, add=302, rem=0, adj=21 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+ 138:sc= 0.0454 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ -124:sc= -0.304 (180deg=-2.88!) 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 147:sc= -0.394 (180deg=-2.43!) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot -53:sc= 0.0658 USER MOD Single : A 27 HIS : no HD1:sc= -0.104 X(o=-0.1,f=-0.042) USER MOD Single : A 32 LYS NZ :NH3+ -175:sc= -0.0253 (180deg=-0.0591) USER MOD Single : A 33 HIS : no HD1:sc= -0.0535 K(o=-0.053,f=-1.1) USER MOD Single : A 34 SER OG : rot -52:sc= 0.665 USER MOD Single : A 35 SER OG : rot 180:sc= -0.0706 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= -0.149 X(o=-0.15,f=-0.03) USER MOD Single : A 101 NAG O3 : rot 180:sc= 0 USER MOD Single : A 101 NAG O4 : rot 150:sc= -0.0075 USER MOD Single : A 101 NAG O6 : rot -25:sc= 0.0122 USER MOD Single : A 102 NAG O3 : rot 180:sc= 0 USER MOD Single : A 102 NAG O4 : rot 150:sc= -0.0192 USER MOD Single : A 102 NAG O6 : rot -35:sc= 0.0126 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 2.208 -1.786 -3.617 1.00 0.00 N ATOM 2 CA LYS A 1 2.645 -1.326 -4.930 1.00 0.00 C ATOM 3 C LYS A 1 4.167 -1.277 -5.011 1.00 0.00 C ATOM 4 O LYS A 1 4.866 -1.247 -3.998 1.00 0.00 O ATOM 5 CB LYS A 1 2.062 0.057 -5.228 1.00 0.00 C ATOM 6 CG LYS A 1 0.768 0.014 -6.022 1.00 0.00 C ATOM 7 CD LYS A 1 -0.141 1.180 -5.671 1.00 0.00 C ATOM 8 CE LYS A 1 -1.608 0.805 -5.811 1.00 0.00 C ATOM 9 NZ LYS A 1 -2.445 1.436 -4.754 1.00 0.00 N ATOM 0 H1 LYS A 1 1.400 -1.213 -3.299 1.00 0.00 H new ATOM 0 H2 LYS A 1 1.922 -2.784 -3.676 1.00 0.00 H new ATOM 0 H3 LYS A 1 2.989 -1.690 -2.938 1.00 0.00 H new ATOM 0 HA LYS A 1 2.283 -2.034 -5.675 1.00 0.00 H new ATOM 0 HB2 LYS A 1 1.884 0.577 -4.287 1.00 0.00 H new ATOM 0 HB3 LYS A 1 2.798 0.641 -5.781 1.00 0.00 H new ATOM 0 HG2 LYS A 1 0.993 0.036 -7.088 1.00 0.00 H new ATOM 0 HG3 LYS A 1 0.250 -0.925 -5.825 1.00 0.00 H new ATOM 0 HD2 LYS A 1 0.057 1.502 -4.649 1.00 0.00 H new ATOM 0 HD3 LYS A 1 0.083 2.026 -6.321 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -1.969 1.113 -6.792 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -1.712 -0.279 -5.758 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -2.967 0.699 -4.239 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -1.834 1.955 -4.091 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -3.119 2.095 -5.193 1.00 0.00 H new ATOM 23 N PRO A 2 4.695 -1.266 -6.244 1.00 0.00 N ATOM 24 CA PRO A 2 6.140 -1.218 -6.486 1.00 0.00 C ATOM 25 C PRO A 2 6.746 0.130 -6.108 1.00 0.00 C ATOM 26 O PRO A 2 6.097 0.955 -5.468 1.00 0.00 O ATOM 27 CB PRO A 2 6.255 -1.452 -7.994 1.00 0.00 C ATOM 28 CG PRO A 2 4.951 -0.994 -8.549 1.00 0.00 C ATOM 29 CD PRO A 2 3.922 -1.300 -7.497 1.00 0.00 C ATOM 0 HA PRO A 2 6.679 -1.951 -5.885 1.00 0.00 H new ATOM 0 HB2 PRO A 2 7.086 -0.889 -8.420 1.00 0.00 H new ATOM 0 HB3 PRO A 2 6.434 -2.503 -8.219 1.00 0.00 H new ATOM 0 HG2 PRO A 2 4.975 0.073 -8.772 1.00 0.00 H new ATOM 0 HG3 PRO A 2 4.721 -1.510 -9.481 1.00 0.00 H new ATOM 0 HD2 PRO A 2 3.119 -0.563 -7.494 1.00 0.00 H new ATOM 0 HD3 PRO A 2 3.460 -2.274 -7.658 1.00 0.00 H new ATOM 37 N ALA A 3 7.995 0.345 -6.510 1.00 0.00 N ATOM 38 CA ALA A 3 8.687 1.593 -6.216 1.00 0.00 C ATOM 39 C ALA A 3 8.442 2.628 -7.309 1.00 0.00 C ATOM 40 O ALA A 3 9.072 3.685 -7.328 1.00 0.00 O ATOM 41 CB ALA A 3 10.179 1.343 -6.049 1.00 0.00 C ATOM 0 H ALA A 3 8.547 -0.329 -7.040 1.00 0.00 H new ATOM 0 HA ALA A 3 8.289 1.988 -5.282 1.00 0.00 H new ATOM 0 HB1 ALA A 3 10.683 2.284 -5.830 1.00 0.00 H new ATOM 0 HB2 ALA A 3 10.341 0.645 -5.228 1.00 0.00 H new ATOM 0 HB3 ALA A 3 10.582 0.921 -6.969 1.00 0.00 H new ATOM 47 N TRP A 4 7.524 2.316 -8.217 1.00 0.00 N ATOM 48 CA TRP A 4 7.197 3.219 -9.314 1.00 0.00 C ATOM 49 C TRP A 4 5.872 3.930 -9.057 1.00 0.00 C ATOM 50 O TRP A 4 5.759 5.142 -9.247 1.00 0.00 O ATOM 51 CB TRP A 4 7.128 2.449 -10.633 1.00 0.00 C ATOM 52 CG TRP A 4 7.824 1.122 -10.583 1.00 0.00 C ATOM 53 CD1 TRP A 4 9.099 0.881 -10.156 1.00 0.00 C ATOM 54 CD2 TRP A 4 7.284 -0.144 -10.975 1.00 0.00 C ATOM 55 NE1 TRP A 4 9.384 -0.459 -10.260 1.00 0.00 N ATOM 56 CE2 TRP A 4 8.286 -1.110 -10.759 1.00 0.00 C ATOM 57 CE3 TRP A 4 6.051 -0.557 -11.487 1.00 0.00 C ATOM 58 CZ2 TRP A 4 8.092 -2.460 -11.038 1.00 0.00 C ATOM 59 CZ3 TRP A 4 5.859 -1.897 -11.763 1.00 0.00 C ATOM 60 CH2 TRP A 4 6.874 -2.836 -11.537 1.00 0.00 C ATOM 0 H TRP A 4 6.993 1.445 -8.215 1.00 0.00 H new ATOM 0 HA TRP A 4 7.985 3.970 -9.380 1.00 0.00 H new ATOM 0 HB2 TRP A 4 6.083 2.293 -10.900 1.00 0.00 H new ATOM 0 HB3 TRP A 4 7.572 3.055 -11.423 1.00 0.00 H new ATOM 0 HD1 TRP A 4 9.782 1.633 -9.790 1.00 0.00 H new ATOM 0 HE1 TRP A 4 10.269 -0.898 -10.007 1.00 0.00 H new ATOM 0 HE3 TRP A 4 5.262 0.159 -11.664 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 8.874 -3.185 -10.867 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 4.910 -2.226 -12.160 1.00 0.00 H new ATOM 0 HH2 TRP A 4 6.692 -3.877 -11.761 1.00 0.00 H new ATOM 71 N CYS A 5 4.872 3.170 -8.623 1.00 0.00 N ATOM 72 CA CYS A 5 3.555 3.727 -8.340 1.00 0.00 C ATOM 73 C CYS A 5 3.463 4.198 -6.891 1.00 0.00 C ATOM 74 O CYS A 5 4.469 4.262 -6.184 1.00 0.00 O ATOM 75 CB CYS A 5 2.468 2.688 -8.620 1.00 0.00 C ATOM 76 SG CYS A 5 2.683 1.791 -10.191 1.00 0.00 S ATOM 0 H CYS A 5 4.949 2.166 -8.460 1.00 0.00 H new ATOM 0 HA CYS A 5 3.404 4.586 -8.993 1.00 0.00 H new ATOM 0 HB2 CYS A 5 2.450 1.968 -7.802 1.00 0.00 H new ATOM 0 HB3 CYS A 5 1.498 3.186 -8.628 1.00 0.00 H new ATOM 81 N TRP A 6 2.252 4.525 -6.457 1.00 0.00 N ATOM 82 CA TRP A 6 2.028 4.989 -5.093 1.00 0.00 C ATOM 83 C TRP A 6 0.586 4.745 -4.664 1.00 0.00 C ATOM 84 O TRP A 6 0.331 4.195 -3.592 1.00 0.00 O ATOM 85 CB TRP A 6 2.363 6.477 -4.977 1.00 0.00 C ATOM 86 CG TRP A 6 3.114 6.822 -3.727 1.00 0.00 C ATOM 87 CD1 TRP A 6 4.454 7.057 -3.614 1.00 0.00 C ATOM 88 CD2 TRP A 6 2.567 6.968 -2.412 1.00 0.00 C ATOM 89 NE1 TRP A 6 4.774 7.340 -2.308 1.00 0.00 N ATOM 90 CE2 TRP A 6 3.633 7.293 -1.551 1.00 0.00 C ATOM 91 CE3 TRP A 6 1.280 6.859 -1.878 1.00 0.00 C ATOM 92 CZ2 TRP A 6 3.450 7.508 -0.188 1.00 0.00 C ATOM 93 CZ3 TRP A 6 1.100 7.072 -0.525 1.00 0.00 C ATOM 94 CH2 TRP A 6 2.180 7.394 0.308 1.00 0.00 C ATOM 0 H TRP A 6 1.409 4.478 -7.030 1.00 0.00 H new ATOM 0 HA TRP A 6 2.684 4.423 -4.432 1.00 0.00 H new ATOM 0 HB2 TRP A 6 2.954 6.777 -5.842 1.00 0.00 H new ATOM 0 HB3 TRP A 6 1.438 7.053 -5.007 1.00 0.00 H new ATOM 0 HD1 TRP A 6 5.159 7.025 -4.431 1.00 0.00 H new ATOM 0 HE1 TRP A 6 5.709 7.551 -1.959 1.00 0.00 H new ATOM 0 HE3 TRP A 6 0.441 6.613 -2.512 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 4.281 7.756 0.455 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 0.110 6.989 -0.102 1.00 0.00 H new ATOM 0 HH2 TRP A 6 2.006 7.555 1.362 1.00 0.00 H new ATOM 105 N TYR A 7 -0.355 5.156 -5.507 1.00 0.00 N ATOM 106 CA TYR A 7 -1.773 4.984 -5.213 1.00 0.00 C ATOM 107 C TYR A 7 -2.625 5.300 -6.438 1.00 0.00 C ATOM 108 O TYR A 7 -2.110 5.451 -7.546 1.00 0.00 O ATOM 109 CB TYR A 7 -2.186 5.881 -4.045 1.00 0.00 C ATOM 110 CG TYR A 7 -3.116 5.206 -3.062 1.00 0.00 C ATOM 111 CD1 TYR A 7 -2.769 4.001 -2.464 1.00 0.00 C ATOM 112 CD2 TYR A 7 -4.341 5.772 -2.734 1.00 0.00 C ATOM 113 CE1 TYR A 7 -3.616 3.380 -1.566 1.00 0.00 C ATOM 114 CE2 TYR A 7 -5.194 5.159 -1.836 1.00 0.00 C ATOM 115 CZ TYR A 7 -4.827 3.963 -1.255 1.00 0.00 C ATOM 116 OH TYR A 7 -5.674 3.348 -0.361 1.00 0.00 O ATOM 0 H TYR A 7 -0.161 5.611 -6.399 1.00 0.00 H new ATOM 0 HA TYR A 7 -1.937 3.942 -4.937 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -1.291 6.211 -3.518 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -2.672 6.774 -4.438 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -1.822 3.542 -2.705 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -4.632 6.707 -3.189 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -3.331 2.443 -1.110 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -6.142 5.614 -1.591 1.00 0.00 H new ATOM 0 HH TYR A 7 -6.484 3.889 -0.252 1.00 0.00 H new ATOM 126 N THR A 8 -3.935 5.400 -6.230 1.00 0.00 N ATOM 127 CA THR A 8 -4.860 5.698 -7.315 1.00 0.00 C ATOM 128 C THR A 8 -5.170 7.189 -7.381 1.00 0.00 C ATOM 129 O THR A 8 -6.201 7.597 -7.917 1.00 0.00 O ATOM 130 CB THR A 8 -6.179 4.918 -7.159 1.00 0.00 C ATOM 131 OG1 THR A 8 -5.911 3.592 -6.687 1.00 0.00 O ATOM 132 CG2 THR A 8 -6.928 4.849 -8.481 1.00 0.00 C ATOM 0 H THR A 8 -4.378 5.279 -5.319 1.00 0.00 H new ATOM 0 HA THR A 8 -4.371 5.390 -8.239 1.00 0.00 H new ATOM 0 HB THR A 8 -6.802 5.443 -6.435 1.00 0.00 H new ATOM 0 HG1 THR A 8 -6.755 3.103 -6.589 1.00 0.00 H new ATOM 0 HG21 THR A 8 -7.856 4.293 -8.345 1.00 0.00 H new ATOM 0 HG22 THR A 8 -7.156 5.858 -8.823 1.00 0.00 H new ATOM 0 HG23 THR A 8 -6.309 4.346 -9.224 1.00 0.00 H new ATOM 140 N LEU A 9 -4.271 7.999 -6.833 1.00 0.00 N ATOM 141 CA LEU A 9 -4.448 9.447 -6.829 1.00 0.00 C ATOM 142 C LEU A 9 -4.563 9.985 -8.252 1.00 0.00 C ATOM 143 O LEU A 9 -5.334 10.907 -8.518 1.00 0.00 O ATOM 144 CB LEU A 9 -3.279 10.122 -6.109 1.00 0.00 C ATOM 145 CG LEU A 9 -3.310 10.067 -4.582 1.00 0.00 C ATOM 146 CD1 LEU A 9 -2.088 10.759 -3.998 1.00 0.00 C ATOM 147 CD2 LEU A 9 -4.588 10.699 -4.051 1.00 0.00 C ATOM 0 H LEU A 9 -3.412 7.678 -6.386 1.00 0.00 H new ATOM 0 HA LEU A 9 -5.373 9.674 -6.298 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -2.353 9.660 -6.451 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -3.245 11.168 -6.414 1.00 0.00 H new ATOM 0 HG LEU A 9 -3.291 9.021 -4.275 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -2.127 10.710 -2.910 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -1.185 10.262 -4.351 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -2.075 11.802 -4.314 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -4.593 10.651 -2.962 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -4.638 11.741 -4.368 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -5.450 10.159 -4.442 1.00 0.00 H new ATOM 159 N ALA A 10 -3.791 9.402 -9.164 1.00 0.00 N ATOM 160 CA ALA A 10 -3.809 9.820 -10.560 1.00 0.00 C ATOM 161 C ALA A 10 -3.292 11.246 -10.713 1.00 0.00 C ATOM 162 O ALA A 10 -4.031 12.144 -11.115 1.00 0.00 O ATOM 163 CB ALA A 10 -5.216 9.703 -11.128 1.00 0.00 C ATOM 0 H ALA A 10 -3.146 8.639 -8.961 1.00 0.00 H new ATOM 0 HA ALA A 10 -3.147 9.159 -11.120 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -5.215 10.018 -12.171 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -5.550 8.667 -11.062 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -5.893 10.339 -10.558 1.00 0.00 H new ATOM 169 N MET A 11 -2.019 11.447 -10.389 1.00 0.00 N ATOM 170 CA MET A 11 -1.403 12.765 -10.492 1.00 0.00 C ATOM 171 C MET A 11 -1.298 13.204 -11.949 1.00 0.00 C ATOM 172 O MET A 11 -1.959 14.153 -12.371 1.00 0.00 O ATOM 173 CB MET A 11 -0.015 12.754 -9.849 1.00 0.00 C ATOM 174 CG MET A 11 -0.048 12.635 -8.334 1.00 0.00 C ATOM 175 SD MET A 11 1.592 12.405 -7.619 1.00 0.00 S ATOM 176 CE MET A 11 1.719 10.619 -7.631 1.00 0.00 C ATOM 0 H MET A 11 -1.394 10.714 -10.053 1.00 0.00 H new ATOM 0 HA MET A 11 -2.036 13.477 -9.962 1.00 0.00 H new ATOM 0 HB2 MET A 11 0.559 11.923 -10.258 1.00 0.00 H new ATOM 0 HB3 MET A 11 0.510 13.669 -10.122 1.00 0.00 H new ATOM 0 HG2 MET A 11 -0.501 13.532 -7.913 1.00 0.00 H new ATOM 0 HG3 MET A 11 -0.684 11.795 -8.053 1.00 0.00 H new ATOM 0 HE1 MET A 11 2.682 10.320 -7.217 1.00 0.00 H new ATOM 0 HE2 MET A 11 0.917 10.193 -7.028 1.00 0.00 H new ATOM 0 HE3 MET A 11 1.635 10.255 -8.655 1.00 0.00 H new ATOM 186 N CYS A 12 -0.463 12.508 -12.713 1.00 0.00 N ATOM 187 CA CYS A 12 -0.271 12.826 -14.123 1.00 0.00 C ATOM 188 C CYS A 12 -1.610 12.906 -14.850 1.00 0.00 C ATOM 189 O CYS A 12 -2.589 12.285 -14.440 1.00 0.00 O ATOM 190 CB CYS A 12 0.621 11.775 -14.788 1.00 0.00 C ATOM 191 SG CYS A 12 -0.204 10.177 -15.080 1.00 0.00 S ATOM 0 H CYS A 12 0.092 11.720 -12.379 1.00 0.00 H new ATOM 0 HA CYS A 12 0.216 13.799 -14.187 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.978 12.167 -15.740 1.00 0.00 H new ATOM 0 HB3 CYS A 12 1.498 11.610 -14.162 1.00 0.00 H new ATOM 196 N GLY A 13 -1.644 13.676 -15.934 1.00 0.00 N ATOM 197 CA GLY A 13 -2.867 13.823 -16.701 1.00 0.00 C ATOM 198 C GLY A 13 -3.675 15.034 -16.278 1.00 0.00 C ATOM 199 O GLY A 13 -4.448 15.579 -17.065 1.00 0.00 O ATOM 0 H GLY A 13 -0.847 14.200 -16.294 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -2.621 13.906 -17.759 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -3.475 12.926 -16.585 1.00 0.00 H new ATOM 203 N ALA A 14 -3.497 15.455 -15.030 1.00 0.00 N ATOM 204 CA ALA A 14 -4.215 16.609 -14.504 1.00 0.00 C ATOM 205 C ALA A 14 -3.301 17.826 -14.404 1.00 0.00 C ATOM 206 O ALA A 14 -3.556 18.743 -13.625 1.00 0.00 O ATOM 207 CB ALA A 14 -4.813 16.283 -13.143 1.00 0.00 C ATOM 0 H ALA A 14 -2.862 15.014 -14.365 1.00 0.00 H new ATOM 0 HA ALA A 14 -5.022 16.849 -15.196 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -5.346 17.154 -12.762 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -5.506 15.447 -13.241 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -4.016 16.014 -12.450 1.00 0.00 H new ATOM 213 N GLY A 15 -2.235 17.826 -15.199 1.00 0.00 N ATOM 214 CA GLY A 15 -1.299 18.935 -15.184 1.00 0.00 C ATOM 215 C GLY A 15 0.003 18.585 -14.492 1.00 0.00 C ATOM 216 O GLY A 15 1.015 19.262 -14.680 1.00 0.00 O ATOM 0 H GLY A 15 -2.003 17.078 -15.853 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -1.091 19.245 -16.208 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -1.757 19.786 -14.681 1.00 0.00 H new ATOM 220 N TYR A 16 -0.020 17.527 -13.690 1.00 0.00 N ATOM 221 CA TYR A 16 1.167 17.091 -12.965 1.00 0.00 C ATOM 222 C TYR A 16 2.304 16.765 -13.928 1.00 0.00 C ATOM 223 O TYR A 16 3.477 16.972 -13.614 1.00 0.00 O ATOM 224 CB TYR A 16 0.845 15.867 -12.105 1.00 0.00 C ATOM 225 CG TYR A 16 0.516 16.206 -10.669 1.00 0.00 C ATOM 226 CD1 TYR A 16 -0.760 16.617 -10.306 1.00 0.00 C ATOM 227 CD2 TYR A 16 1.482 16.113 -9.675 1.00 0.00 C ATOM 228 CE1 TYR A 16 -1.065 16.928 -8.995 1.00 0.00 C ATOM 229 CE2 TYR A 16 1.186 16.421 -8.361 1.00 0.00 C ATOM 230 CZ TYR A 16 -0.088 16.828 -8.026 1.00 0.00 C ATOM 231 OH TYR A 16 -0.388 17.135 -6.718 1.00 0.00 O ATOM 0 H TYR A 16 -0.848 16.955 -13.525 1.00 0.00 H new ATOM 0 HA TYR A 16 1.486 17.908 -12.317 1.00 0.00 H new ATOM 0 HB2 TYR A 16 0.002 15.335 -12.546 1.00 0.00 H new ATOM 0 HB3 TYR A 16 1.696 15.187 -12.123 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -1.527 16.695 -11.062 1.00 0.00 H new ATOM 0 HD2 TYR A 16 2.481 15.795 -9.934 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -2.062 17.247 -8.730 1.00 0.00 H new ATOM 0 HE2 TYR A 16 1.949 16.343 -7.600 1.00 0.00 H new ATOM 0 HH TYR A 16 0.409 17.012 -6.162 1.00 0.00 H new ATOM 241 N ASP A 17 1.949 16.255 -15.101 1.00 0.00 N ATOM 242 CA ASP A 17 2.938 15.901 -16.113 1.00 0.00 C ATOM 243 C ASP A 17 2.726 16.711 -17.388 1.00 0.00 C ATOM 244 O ASP A 17 1.881 17.605 -17.433 1.00 0.00 O ATOM 245 CB ASP A 17 2.866 14.405 -16.426 1.00 0.00 C ATOM 246 CG ASP A 17 3.227 13.546 -15.230 1.00 0.00 C ATOM 247 OD1 ASP A 17 2.639 13.758 -14.149 1.00 0.00 O ATOM 248 OD2 ASP A 17 4.097 12.661 -15.375 1.00 0.00 O ATOM 0 H ASP A 17 0.983 16.077 -15.376 1.00 0.00 H new ATOM 0 HA ASP A 17 3.926 16.134 -15.717 1.00 0.00 H new ATOM 0 HB2 ASP A 17 1.859 14.154 -16.759 1.00 0.00 H new ATOM 0 HB3 ASP A 17 3.541 14.176 -17.251 1.00 0.00 H new ATOM 253 N SER A 18 3.498 16.392 -18.421 1.00 0.00 N ATOM 254 CA SER A 18 3.398 17.093 -19.696 1.00 0.00 C ATOM 255 C SER A 18 2.302 16.485 -20.566 1.00 0.00 C ATOM 256 O SER A 18 2.653 15.522 -21.246 1.00 0.00 O ATOM 257 CB SER A 18 4.737 17.046 -20.435 1.00 0.00 C ATOM 258 OG SER A 18 5.482 18.232 -20.217 1.00 0.00 O ATOM 0 H SER A 18 4.200 15.652 -18.400 1.00 0.00 H new ATOM 0 HA SER A 18 3.141 18.132 -19.492 1.00 0.00 H new ATOM 0 HB2 SER A 18 5.312 16.184 -20.097 1.00 0.00 H new ATOM 0 HB3 SER A 18 4.562 16.914 -21.503 1.00 0.00 H new ATOM 263 N GLY A 19 1.150 16.457 -19.858 1.00 0.00 N ATOM 264 CA GLY A 19 0.252 15.319 -19.923 1.00 0.00 C ATOM 265 C GLY A 19 0.939 14.066 -20.430 1.00 0.00 C ATOM 266 O GLY A 19 0.795 13.698 -21.597 1.00 0.00 O ATOM 0 H GLY A 19 0.837 17.210 -19.245 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -0.160 15.128 -18.932 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -0.587 15.559 -20.576 1.00 0.00 H new ATOM 270 N THR A 20 1.691 13.409 -19.553 1.00 0.00 N ATOM 271 CA THR A 20 2.405 12.192 -19.919 1.00 0.00 C ATOM 272 C THR A 20 2.646 11.308 -18.700 1.00 0.00 C ATOM 273 O THR A 20 3.012 11.795 -17.630 1.00 0.00 O ATOM 274 CB THR A 20 3.758 12.513 -20.581 1.00 0.00 C ATOM 275 OG1 THR A 20 4.508 11.308 -20.773 1.00 0.00 O ATOM 276 CG2 THR A 20 4.561 13.485 -19.730 1.00 0.00 C ATOM 0 H THR A 20 1.821 13.699 -18.584 1.00 0.00 H new ATOM 0 HA THR A 20 1.776 11.659 -20.632 1.00 0.00 H new ATOM 0 HB THR A 20 3.562 12.977 -21.548 1.00 0.00 H new ATOM 0 HG1 THR A 20 5.366 11.521 -21.196 1.00 0.00 H new ATOM 0 HG21 THR A 20 5.512 13.696 -20.218 1.00 0.00 H new ATOM 0 HG22 THR A 20 4.001 14.412 -19.610 1.00 0.00 H new ATOM 0 HG23 THR A 20 4.746 13.044 -18.751 1.00 0.00 H new ATOM 284 N CYS A 21 2.438 10.007 -18.869 1.00 0.00 N ATOM 285 CA CYS A 21 2.633 9.054 -17.783 1.00 0.00 C ATOM 286 C CYS A 21 3.502 7.884 -18.235 1.00 0.00 C ATOM 287 O CYS A 21 4.067 7.903 -19.329 1.00 0.00 O ATOM 288 CB CYS A 21 1.283 8.537 -17.283 1.00 0.00 C ATOM 289 SG CYS A 21 0.036 9.840 -17.025 1.00 0.00 S ATOM 0 H CYS A 21 2.134 9.588 -19.748 1.00 0.00 H new ATOM 0 HA CYS A 21 3.143 9.569 -16.968 1.00 0.00 H new ATOM 0 HB2 CYS A 21 0.895 7.814 -18.001 1.00 0.00 H new ATOM 0 HB3 CYS A 21 1.435 8.004 -16.345 1.00 0.00 H new ATOM 294 N ASP A 22 3.604 6.868 -17.386 1.00 0.00 N ATOM 295 CA ASP A 22 4.403 5.688 -17.698 1.00 0.00 C ATOM 296 C ASP A 22 3.913 4.476 -16.911 1.00 0.00 C ATOM 297 O ASP A 22 3.244 3.599 -17.457 1.00 0.00 O ATOM 298 CB ASP A 22 5.879 5.949 -17.390 1.00 0.00 C ATOM 299 CG ASP A 22 6.714 6.104 -18.645 1.00 0.00 C ATOM 300 OD1 ASP A 22 6.734 5.162 -19.465 1.00 0.00 O ATOM 301 OD2 ASP A 22 7.347 7.168 -18.809 1.00 0.00 O ATOM 0 H ASP A 22 3.144 6.837 -16.476 1.00 0.00 H new ATOM 0 HA ASP A 22 4.294 5.476 -18.762 1.00 0.00 H new ATOM 0 HB2 ASP A 22 5.967 6.852 -16.785 1.00 0.00 H new ATOM 0 HB3 ASP A 22 6.274 5.126 -16.794 1.00 0.00 H new ATOM 306 N TYR A 23 4.252 4.434 -15.628 1.00 0.00 N ATOM 307 CA TYR A 23 3.850 3.328 -14.767 1.00 0.00 C ATOM 308 C TYR A 23 2.333 3.289 -14.604 1.00 0.00 C ATOM 309 O TYR A 23 1.754 2.236 -14.337 1.00 0.00 O ATOM 310 CB TYR A 23 4.518 3.452 -13.397 1.00 0.00 C ATOM 311 CG TYR A 23 5.986 3.808 -13.468 1.00 0.00 C ATOM 312 CD1 TYR A 23 6.876 3.023 -14.192 1.00 0.00 C ATOM 313 CD2 TYR A 23 6.482 4.927 -12.813 1.00 0.00 C ATOM 314 CE1 TYR A 23 8.218 3.344 -14.260 1.00 0.00 C ATOM 315 CE2 TYR A 23 7.822 5.256 -12.876 1.00 0.00 C ATOM 316 CZ TYR A 23 8.686 4.462 -13.601 1.00 0.00 C ATOM 317 OH TYR A 23 10.022 4.785 -13.665 1.00 0.00 O ATOM 0 H TYR A 23 4.804 5.153 -15.161 1.00 0.00 H new ATOM 0 HA TYR A 23 4.171 2.399 -15.238 1.00 0.00 H new ATOM 0 HB2 TYR A 23 3.996 4.212 -12.815 1.00 0.00 H new ATOM 0 HB3 TYR A 23 4.407 2.509 -12.862 1.00 0.00 H new ATOM 0 HD1 TYR A 23 6.512 2.148 -14.710 1.00 0.00 H new ATOM 0 HD2 TYR A 23 5.808 5.551 -12.244 1.00 0.00 H new ATOM 0 HE1 TYR A 23 8.897 2.723 -14.826 1.00 0.00 H new ATOM 0 HE2 TYR A 23 8.191 6.130 -12.360 1.00 0.00 H new ATOM 0 HH TYR A 23 10.186 5.601 -13.148 1.00 0.00 H new ATOM 327 N MET A 24 1.697 4.444 -14.768 1.00 0.00 N ATOM 328 CA MET A 24 0.247 4.542 -14.642 1.00 0.00 C ATOM 329 C MET A 24 -0.450 3.705 -15.710 1.00 0.00 C ATOM 330 O MET A 24 -1.417 2.998 -15.425 1.00 0.00 O ATOM 331 CB MET A 24 -0.198 6.001 -14.750 1.00 0.00 C ATOM 332 CG MET A 24 0.140 6.833 -13.523 1.00 0.00 C ATOM 333 SD MET A 24 1.784 7.568 -13.614 1.00 0.00 S ATOM 334 CE MET A 24 2.678 6.545 -12.446 1.00 0.00 C ATOM 0 H MET A 24 2.162 5.325 -14.988 1.00 0.00 H new ATOM 0 HA MET A 24 -0.034 4.155 -13.662 1.00 0.00 H new ATOM 0 HB2 MET A 24 0.271 6.451 -15.625 1.00 0.00 H new ATOM 0 HB3 MET A 24 -1.275 6.032 -14.915 1.00 0.00 H new ATOM 0 HG2 MET A 24 -0.602 7.624 -13.409 1.00 0.00 H new ATOM 0 HG3 MET A 24 0.075 6.205 -12.634 1.00 0.00 H new ATOM 0 HE1 MET A 24 3.712 6.437 -12.774 1.00 0.00 H new ATOM 0 HE2 MET A 24 2.657 7.013 -11.462 1.00 0.00 H new ATOM 0 HE3 MET A 24 2.210 5.562 -12.391 1.00 0.00 H new ATOM 344 N TYR A 25 0.047 3.790 -16.939 1.00 0.00 N ATOM 345 CA TYR A 25 -0.530 3.042 -18.049 1.00 0.00 C ATOM 346 C TYR A 25 -0.315 1.543 -17.867 1.00 0.00 C ATOM 347 O TYR A 25 -0.886 0.729 -18.594 1.00 0.00 O ATOM 348 CB TYR A 25 0.084 3.500 -19.373 1.00 0.00 C ATOM 349 CG TYR A 25 -0.500 4.791 -19.898 1.00 0.00 C ATOM 350 CD1 TYR A 25 -0.502 5.943 -19.120 1.00 0.00 C ATOM 351 CD2 TYR A 25 -1.050 4.861 -21.172 1.00 0.00 C ATOM 352 CE1 TYR A 25 -1.035 7.125 -19.595 1.00 0.00 C ATOM 353 CE2 TYR A 25 -1.585 6.039 -21.656 1.00 0.00 C ATOM 354 CZ TYR A 25 -1.576 7.168 -20.864 1.00 0.00 C ATOM 355 OH TYR A 25 -2.107 8.344 -21.341 1.00 0.00 O ATOM 0 H TYR A 25 0.848 4.369 -17.191 1.00 0.00 H new ATOM 0 HA TYR A 25 -1.602 3.237 -18.066 1.00 0.00 H new ATOM 0 HB2 TYR A 25 1.159 3.625 -19.241 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -0.057 2.718 -20.119 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -0.079 5.913 -18.127 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -1.059 3.979 -21.795 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -1.029 8.011 -18.977 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -2.008 6.076 -22.649 1.00 0.00 H new ATOM 0 HH TYR A 25 -2.445 8.205 -22.250 1.00 0.00 H new ATOM 365 N SER A 26 0.513 1.185 -16.891 1.00 0.00 N ATOM 366 CA SER A 26 0.807 -0.216 -16.614 1.00 0.00 C ATOM 367 C SER A 26 -0.236 -0.815 -15.675 1.00 0.00 C ATOM 368 O SER A 26 0.061 -1.718 -14.892 1.00 0.00 O ATOM 369 CB SER A 26 2.201 -0.355 -15.999 1.00 0.00 C ATOM 370 OG SER A 26 2.696 -1.674 -16.149 1.00 0.00 O ATOM 0 H SER A 26 0.992 1.846 -16.279 1.00 0.00 H new ATOM 0 HA SER A 26 0.777 -0.761 -17.558 1.00 0.00 H new ATOM 0 HB2 SER A 26 2.884 0.349 -16.475 1.00 0.00 H new ATOM 0 HB3 SER A 26 2.162 -0.096 -14.941 1.00 0.00 H new ATOM 0 HG SER A 26 2.041 -2.311 -15.794 1.00 0.00 H new ATOM 376 N HIS A 27 -1.461 -0.306 -15.760 1.00 0.00 N ATOM 377 CA HIS A 27 -2.550 -0.790 -14.920 1.00 0.00 C ATOM 378 C HIS A 27 -2.175 -0.708 -13.443 1.00 0.00 C ATOM 379 O HIS A 27 -2.287 -1.690 -12.708 1.00 0.00 O ATOM 380 CB HIS A 27 -2.906 -2.230 -15.289 1.00 0.00 C ATOM 381 CG HIS A 27 -4.242 -2.669 -14.772 1.00 0.00 C ATOM 382 ND1 HIS A 27 -4.697 -3.967 -14.867 1.00 0.00 N ATOM 383 CD2 HIS A 27 -5.223 -1.973 -14.151 1.00 0.00 C ATOM 384 CE1 HIS A 27 -5.900 -4.050 -14.328 1.00 0.00 C ATOM 385 NE2 HIS A 27 -6.242 -2.854 -13.886 1.00 0.00 N ATOM 0 H HIS A 27 -1.724 0.442 -16.402 1.00 0.00 H new ATOM 0 HA HIS A 27 -3.418 -0.154 -15.092 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -2.894 -2.332 -16.374 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -2.138 -2.897 -14.898 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -5.207 -0.921 -13.909 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -6.502 -4.944 -14.260 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -7.121 -2.622 -13.423 1.00 0.00 H new ATOM 393 N CYS A 28 -1.727 0.467 -13.015 1.00 0.00 N ATOM 394 CA CYS A 28 -1.333 0.677 -11.628 1.00 0.00 C ATOM 395 C CYS A 28 -2.230 1.716 -10.959 1.00 0.00 C ATOM 396 O CYS A 28 -2.295 1.798 -9.732 1.00 0.00 O ATOM 397 CB CYS A 28 0.128 1.125 -11.552 1.00 0.00 C ATOM 398 SG CYS A 28 1.027 0.488 -10.102 1.00 0.00 S ATOM 0 H CYS A 28 -1.628 1.289 -13.610 1.00 0.00 H new ATOM 0 HA CYS A 28 -1.444 -0.269 -11.098 1.00 0.00 H new ATOM 0 HB2 CYS A 28 0.643 0.802 -12.456 1.00 0.00 H new ATOM 0 HB3 CYS A 28 0.162 2.214 -11.538 1.00 0.00 H new ATOM 403 N PHE A 29 -2.919 2.507 -11.774 1.00 0.00 N ATOM 404 CA PHE A 29 -3.811 3.541 -11.263 1.00 0.00 C ATOM 405 C PHE A 29 -5.250 3.283 -11.700 1.00 0.00 C ATOM 406 O PHE A 29 -6.197 3.708 -11.040 1.00 0.00 O ATOM 407 CB PHE A 29 -3.359 4.920 -11.747 1.00 0.00 C ATOM 408 CG PHE A 29 -2.203 5.479 -10.967 1.00 0.00 C ATOM 409 CD1 PHE A 29 -1.020 4.767 -10.850 1.00 0.00 C ATOM 410 CD2 PHE A 29 -2.300 6.717 -10.352 1.00 0.00 C ATOM 411 CE1 PHE A 29 0.045 5.279 -10.134 1.00 0.00 C ATOM 412 CE2 PHE A 29 -1.237 7.234 -9.635 1.00 0.00 C ATOM 413 CZ PHE A 29 -0.064 6.514 -9.525 1.00 0.00 C ATOM 0 H PHE A 29 -2.877 2.452 -12.792 1.00 0.00 H new ATOM 0 HA PHE A 29 -3.770 3.515 -10.174 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -3.080 4.854 -12.798 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -4.199 5.612 -11.683 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -0.929 3.801 -11.324 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -3.216 7.284 -10.434 1.00 0.00 H new ATOM 0 HE1 PHE A 29 0.962 4.714 -10.051 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -1.324 8.201 -9.161 1.00 0.00 H new ATOM 0 HZ PHE A 29 0.767 6.916 -8.964 1.00 0.00 H new ATOM 423 N GLY A 30 -5.406 2.582 -12.820 1.00 0.00 N ATOM 424 CA GLY A 30 -6.731 2.279 -13.327 1.00 0.00 C ATOM 425 C GLY A 30 -7.172 3.245 -14.410 1.00 0.00 C ATOM 426 O GLY A 30 -8.364 3.373 -14.690 1.00 0.00 O ATOM 0 H GLY A 30 -4.638 2.219 -13.385 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -6.742 1.264 -13.724 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -7.447 2.308 -12.505 1.00 0.00 H new ATOM 430 N VAL A 31 -6.208 3.929 -15.019 1.00 0.00 N ATOM 431 CA VAL A 31 -6.503 4.888 -16.076 1.00 0.00 C ATOM 432 C VAL A 31 -6.380 4.245 -17.453 1.00 0.00 C ATOM 433 O VAL A 31 -7.100 4.604 -18.385 1.00 0.00 O ATOM 434 CB VAL A 31 -5.563 6.107 -16.006 1.00 0.00 C ATOM 435 CG1 VAL A 31 -5.689 6.801 -14.658 1.00 0.00 C ATOM 436 CG2 VAL A 31 -4.125 5.686 -16.266 1.00 0.00 C ATOM 0 H VAL A 31 -5.217 3.836 -14.798 1.00 0.00 H new ATOM 0 HA VAL A 31 -7.530 5.220 -15.924 1.00 0.00 H new ATOM 0 HB VAL A 31 -5.856 6.815 -16.781 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -5.018 7.659 -14.627 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -6.716 7.138 -14.517 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -5.423 6.104 -13.863 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -3.475 6.559 -16.213 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -3.817 4.958 -15.515 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -4.051 5.238 -17.257 1.00 0.00 H new ATOM 446 N LYS A 32 -5.464 3.290 -17.574 1.00 0.00 N ATOM 447 CA LYS A 32 -5.247 2.593 -18.836 1.00 0.00 C ATOM 448 C LYS A 32 -6.536 1.943 -19.327 1.00 0.00 C ATOM 449 O LYS A 32 -7.122 1.105 -18.640 1.00 0.00 O ATOM 450 CB LYS A 32 -4.157 1.531 -18.675 1.00 0.00 C ATOM 451 CG LYS A 32 -4.131 0.510 -19.799 1.00 0.00 C ATOM 452 CD LYS A 32 -3.917 1.173 -21.150 1.00 0.00 C ATOM 453 CE LYS A 32 -2.526 1.779 -21.258 1.00 0.00 C ATOM 454 NZ LYS A 32 -2.068 1.866 -22.673 1.00 0.00 N ATOM 0 H LYS A 32 -4.860 2.981 -16.813 1.00 0.00 H new ATOM 0 HA LYS A 32 -4.925 3.326 -19.576 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -3.186 2.024 -18.621 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -4.304 1.012 -17.728 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -3.335 -0.212 -19.617 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -5.069 -0.045 -19.810 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -4.058 0.439 -21.943 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -4.667 1.950 -21.298 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -2.528 2.775 -20.815 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -1.822 1.176 -20.684 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -1.085 2.205 -22.700 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -2.122 0.926 -23.114 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -2.677 2.529 -23.195 1.00 0.00 H new ATOM 468 N HIS A 33 -6.973 2.333 -20.521 1.00 0.00 N ATOM 469 CA HIS A 33 -8.192 1.786 -21.105 1.00 0.00 C ATOM 470 C HIS A 33 -7.996 0.327 -21.506 1.00 0.00 C ATOM 471 O HIS A 33 -8.707 -0.559 -21.031 1.00 0.00 O ATOM 472 CB HIS A 33 -8.614 2.609 -22.322 1.00 0.00 C ATOM 473 CG HIS A 33 -9.224 3.930 -21.969 1.00 0.00 C ATOM 474 ND1 HIS A 33 -8.715 4.757 -20.990 1.00 0.00 N ATOM 475 CD2 HIS A 33 -10.306 4.569 -22.473 1.00 0.00 C ATOM 476 CE1 HIS A 33 -9.459 5.845 -20.905 1.00 0.00 C ATOM 477 NE2 HIS A 33 -10.431 5.756 -21.795 1.00 0.00 N ATOM 0 H HIS A 33 -6.501 3.026 -21.102 1.00 0.00 H new ATOM 0 HA HIS A 33 -8.979 1.835 -20.352 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -7.743 2.778 -22.956 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -9.329 2.033 -22.910 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -10.951 4.211 -23.262 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -9.300 6.668 -20.224 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -11.156 6.455 -21.953 1.00 0.00 H new ATOM 485 N SER A 34 -7.027 0.085 -22.383 1.00 0.00 N ATOM 486 CA SER A 34 -6.740 -1.266 -22.852 1.00 0.00 C ATOM 487 C SER A 34 -7.992 -1.918 -23.430 1.00 0.00 C ATOM 488 O SER A 34 -8.156 -3.137 -23.369 1.00 0.00 O ATOM 489 CB SER A 34 -6.189 -2.119 -21.707 1.00 0.00 C ATOM 490 OG SER A 34 -5.743 -3.379 -22.179 1.00 0.00 O ATOM 0 H SER A 34 -6.427 0.807 -22.783 1.00 0.00 H new ATOM 0 HA SER A 34 -5.990 -1.199 -23.640 1.00 0.00 H new ATOM 0 HB2 SER A 34 -5.364 -1.595 -21.224 1.00 0.00 H new ATOM 0 HB3 SER A 34 -6.962 -2.263 -20.952 1.00 0.00 H new ATOM 0 HG SER A 34 -6.453 -3.801 -22.706 1.00 0.00 H new ATOM 496 N SER A 35 -8.873 -1.097 -23.992 1.00 0.00 N ATOM 497 CA SER A 35 -10.113 -1.592 -24.579 1.00 0.00 C ATOM 498 C SER A 35 -9.826 -2.612 -25.676 1.00 0.00 C ATOM 499 O SER A 35 -10.628 -3.510 -25.930 1.00 0.00 O ATOM 500 CB SER A 35 -10.931 -0.431 -25.148 1.00 0.00 C ATOM 501 OG SER A 35 -10.890 0.693 -24.287 1.00 0.00 O ATOM 0 H SER A 35 -8.751 -0.086 -24.053 1.00 0.00 H new ATOM 0 HA SER A 35 -10.688 -2.082 -23.793 1.00 0.00 H new ATOM 0 HB2 SER A 35 -10.544 -0.156 -26.129 1.00 0.00 H new ATOM 0 HB3 SER A 35 -11.965 -0.746 -25.291 1.00 0.00 H new ATOM 0 HG SER A 35 -11.419 1.421 -24.674 1.00 0.00 H new ATOM 507 N GLY A 36 -8.673 -2.468 -26.323 1.00 0.00 N ATOM 508 CA GLY A 36 -8.299 -3.383 -27.385 1.00 0.00 C ATOM 509 C GLY A 36 -8.297 -2.720 -28.748 1.00 0.00 C ATOM 510 O GLY A 36 -8.969 -3.179 -29.671 1.00 0.00 O ATOM 0 H GLY A 36 -7.992 -1.734 -26.130 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -7.308 -3.787 -27.180 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -8.991 -4.225 -27.395 1.00 0.00 H new ATOM 514 N GLY A 37 -7.540 -1.634 -28.875 1.00 0.00 N ATOM 515 CA GLY A 37 -7.469 -0.923 -30.138 1.00 0.00 C ATOM 516 C GLY A 37 -6.719 0.390 -30.024 1.00 0.00 C ATOM 517 O GLY A 37 -5.813 0.666 -30.809 1.00 0.00 O ATOM 0 H GLY A 37 -6.975 -1.234 -28.126 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -6.979 -1.554 -30.880 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -8.479 -0.731 -30.500 1.00 0.00 H new ATOM 521 N GLY A 38 -7.099 1.202 -29.042 1.00 0.00 N ATOM 522 CA GLY A 38 -6.447 2.484 -28.847 1.00 0.00 C ATOM 523 C GLY A 38 -5.336 2.419 -27.817 1.00 0.00 C ATOM 524 O GLY A 38 -5.295 1.504 -26.995 1.00 0.00 O ATOM 0 H GLY A 38 -7.846 0.995 -28.379 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -6.038 2.828 -29.797 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -7.187 3.220 -28.533 1.00 0.00 H new ATOM 528 N GLY A 39 -4.431 3.391 -27.863 1.00 0.00 N ATOM 529 CA GLY A 39 -3.325 3.420 -26.923 1.00 0.00 C ATOM 530 C GLY A 39 -2.041 2.881 -27.521 1.00 0.00 C ATOM 531 O GLY A 39 -0.948 3.211 -27.061 1.00 0.00 O ATOM 0 H GLY A 39 -4.443 4.159 -28.534 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -3.164 4.445 -26.588 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -3.586 2.834 -26.042 1.00 0.00 H new ATOM 535 N SER A 40 -2.172 2.049 -28.549 1.00 0.00 N ATOM 536 CA SER A 40 -1.013 1.458 -29.207 1.00 0.00 C ATOM 537 C SER A 40 -1.037 1.743 -30.706 1.00 0.00 C ATOM 538 O SER A 40 -1.473 0.910 -31.501 1.00 0.00 O ATOM 539 CB SER A 40 -0.976 -0.051 -28.964 1.00 0.00 C ATOM 540 OG SER A 40 -0.982 -0.345 -27.577 1.00 0.00 O ATOM 0 H SER A 40 -3.070 1.769 -28.944 1.00 0.00 H new ATOM 0 HA SER A 40 -0.116 1.908 -28.783 1.00 0.00 H new ATOM 0 HB2 SER A 40 -1.836 -0.521 -29.442 1.00 0.00 H new ATOM 0 HB3 SER A 40 -0.084 -0.475 -29.425 1.00 0.00 H new ATOM 0 HG SER A 40 -0.960 -1.316 -27.448 1.00 0.00 H new ATOM 546 N TYR A 41 -0.564 2.925 -31.085 1.00 0.00 N ATOM 547 CA TYR A 41 -0.532 3.322 -32.488 1.00 0.00 C ATOM 548 C TYR A 41 0.900 3.358 -33.011 1.00 0.00 C ATOM 549 O TYR A 41 1.855 3.435 -32.237 1.00 0.00 O ATOM 550 CB TYR A 41 -1.188 4.692 -32.667 1.00 0.00 C ATOM 551 CG TYR A 41 -1.833 4.883 -34.020 1.00 0.00 C ATOM 552 CD1 TYR A 41 -1.113 5.404 -35.088 1.00 0.00 C ATOM 553 CD2 TYR A 41 -3.164 4.542 -34.232 1.00 0.00 C ATOM 554 CE1 TYR A 41 -1.699 5.580 -36.327 1.00 0.00 C ATOM 555 CE2 TYR A 41 -3.757 4.714 -35.467 1.00 0.00 C ATOM 556 CZ TYR A 41 -3.021 5.233 -36.511 1.00 0.00 C ATOM 557 OH TYR A 41 -3.609 5.407 -37.743 1.00 0.00 O ATOM 0 H TYR A 41 -0.197 3.625 -30.440 1.00 0.00 H new ATOM 0 HA TYR A 41 -1.090 2.582 -33.062 1.00 0.00 H new ATOM 0 HB2 TYR A 41 -1.942 4.828 -31.892 1.00 0.00 H new ATOM 0 HB3 TYR A 41 -0.436 5.467 -32.520 1.00 0.00 H new ATOM 0 HD1 TYR A 41 -0.077 5.676 -34.947 1.00 0.00 H new ATOM 0 HD2 TYR A 41 -3.744 4.136 -33.417 1.00 0.00 H new ATOM 0 HE1 TYR A 41 -1.125 5.987 -37.146 1.00 0.00 H new ATOM 0 HE2 TYR A 41 -4.792 4.443 -35.614 1.00 0.00 H new ATOM 0 HH TYR A 41 -4.543 5.113 -37.704 1.00 0.00 H new ATOM 567 N HIS A 42 1.042 3.303 -34.332 1.00 0.00 N ATOM 568 CA HIS A 42 2.358 3.330 -34.961 1.00 0.00 C ATOM 569 C HIS A 42 2.732 4.751 -35.375 1.00 0.00 C ATOM 570 O HIS A 42 3.351 4.962 -36.418 1.00 0.00 O ATOM 571 CB HIS A 42 2.382 2.409 -36.181 1.00 0.00 C ATOM 572 CG HIS A 42 3.727 1.805 -36.449 1.00 0.00 C ATOM 573 ND1 HIS A 42 4.227 1.616 -37.719 1.00 0.00 N ATOM 574 CD2 HIS A 42 4.677 1.349 -35.600 1.00 0.00 C ATOM 575 CE1 HIS A 42 5.427 1.068 -37.641 1.00 0.00 C ATOM 576 NE2 HIS A 42 5.724 0.896 -36.365 1.00 0.00 N ATOM 0 H HIS A 42 0.263 3.240 -34.987 1.00 0.00 H new ATOM 0 HA HIS A 42 3.089 2.977 -34.234 1.00 0.00 H new ATOM 0 HB2 HIS A 42 1.656 1.609 -36.037 1.00 0.00 H new ATOM 0 HB3 HIS A 42 2.065 2.973 -37.058 1.00 0.00 H new ATOM 0 HD2 HIS A 42 4.622 1.342 -34.521 1.00 0.00 H new ATOM 0 HE1 HIS A 42 6.058 0.805 -38.478 1.00 0.00 H new ATOM 0 HE2 HIS A 42 6.590 0.493 -36.007 1.00 0.00 H new ATOM 584 N CYS A 43 2.353 5.721 -34.550 1.00 0.00 N ATOM 585 CA CYS A 43 2.647 7.121 -34.830 1.00 0.00 C ATOM 586 C CYS A 43 3.050 7.857 -33.555 1.00 0.00 C ATOM 587 O CYS A 43 2.570 7.505 -32.479 1.00 0.00 O ATOM 588 CB CYS A 43 1.433 7.803 -35.463 1.00 0.00 C ATOM 589 SG CYS A 43 1.657 9.584 -35.772 1.00 0.00 S ATOM 0 H CYS A 43 1.841 5.563 -33.682 1.00 0.00 H new ATOM 0 HA CYS A 43 3.482 7.158 -35.530 1.00 0.00 H new ATOM 0 HB2 CYS A 43 1.202 7.308 -36.406 1.00 0.00 H new ATOM 0 HB3 CYS A 43 0.571 7.664 -34.811 1.00 0.00 H new TER 594 CYS A 43 HETATM 595 C1 NAG A 101 5.996 19.443 -20.696 1.00 0.00 C HETATM 596 C2 NAG A 101 6.455 20.398 -19.593 1.00 0.00 C HETATM 597 C3 NAG A 101 6.905 21.717 -20.228 1.00 0.00 C HETATM 598 C4 NAG A 101 7.952 21.411 -21.305 1.00 0.00 C HETATM 599 C5 NAG A 101 7.380 20.379 -22.279 1.00 0.00 C HETATM 600 C6 NAG A 101 8.407 20.092 -23.376 1.00 0.00 C HETATM 601 C7 NAG A 101 5.168 19.861 -17.595 1.00 0.00 C HETATM 602 C8 NAG A 101 4.027 20.122 -16.647 1.00 0.00 C HETATM 603 N2 NAG A 101 5.346 20.652 -18.672 1.00 0.00 N HETATM 604 O3 NAG A 101 7.478 22.566 -19.232 1.00 0.00 O HETATM 605 O4 NAG A 101 8.277 22.608 -22.014 1.00 0.00 O HETATM 606 O5 NAG A 101 7.080 19.172 -21.582 1.00 0.00 O HETATM 607 O6 NAG A 101 7.873 19.133 -24.290 1.00 0.00 O HETATM 608 O7 NAG A 101 5.928 18.939 -17.389 1.00 0.00 O HETATM 0 HO6 NAG A 101 7.192 18.593 -23.837 1.00 0.00 H new HETATM 0 HO4 NAG A 101 9.205 22.561 -22.327 1.00 0.00 H new HETATM 0 HO3 NAG A 101 7.765 23.407 -19.645 1.00 0.00 H new HETATM 0 HN2 NAG A 101 4.707 21.428 -18.845 1.00 0.00 H new HETATM 0 H83 NAG A 101 4.126 21.122 -16.224 1.00 0.00 H new HETATM 0 H82 NAG A 101 3.082 20.048 -17.186 1.00 0.00 H new HETATM 0 H81 NAG A 101 4.045 19.385 -15.844 1.00 0.00 H new HETATM 0 H62 NAG A 101 8.658 21.012 -23.903 1.00 0.00 H new HETATM 0 H61 NAG A 101 9.330 19.715 -22.935 1.00 0.00 H new HETATM 0 H5 NAG A 101 6.467 20.772 -22.726 1.00 0.00 H new HETATM 0 H4 NAG A 101 8.854 21.016 -20.837 1.00 0.00 H new HETATM 0 H3 NAG A 101 6.048 22.223 -20.672 1.00 0.00 H new HETATM 0 H2 NAG A 101 7.284 19.953 -19.043 1.00 0.00 H new HETATM 623 C1 NAG A 102 1.484 11.179 -36.945 1.00 0.00 C HETATM 624 C2 NAG A 102 1.369 12.627 -37.424 1.00 0.00 C HETATM 625 C3 NAG A 102 0.774 12.643 -38.836 1.00 0.00 C HETATM 626 C4 NAG A 102 1.611 11.722 -39.731 1.00 0.00 C HETATM 627 C5 NAG A 102 1.707 10.342 -39.077 1.00 0.00 C HETATM 628 C6 NAG A 102 2.514 9.407 -39.981 1.00 0.00 C HETATM 629 C7 NAG A 102 1.020 14.013 -35.450 1.00 0.00 C HETATM 630 C8 NAG A 102 0.123 14.784 -34.517 1.00 0.00 C HETATM 631 N2 NAG A 102 0.497 13.376 -36.517 1.00 0.00 N HETATM 632 O3 NAG A 102 0.799 13.971 -39.360 1.00 0.00 O HETATM 633 O4 NAG A 102 0.990 11.601 -41.011 1.00 0.00 O HETATM 634 O5 NAG A 102 2.352 10.451 -37.810 1.00 0.00 O HETATM 635 O6 NAG A 102 2.601 8.116 -39.375 1.00 0.00 O HETATM 636 O7 NAG A 102 2.214 13.965 -35.242 1.00 0.00 O HETATM 0 HO6 NAG A 102 2.658 8.215 -38.402 1.00 0.00 H new HETATM 0 HO4 NAG A 102 1.676 11.453 -41.695 1.00 0.00 H new HETATM 0 HO3 NAG A 102 0.419 13.973 -40.263 1.00 0.00 H new HETATM 0 HN2 NAG A 102 -0.507 13.416 -36.693 1.00 0.00 H new HETATM 0 H83 NAG A 102 -0.385 15.573 -35.071 1.00 0.00 H new HETATM 0 H82 NAG A 102 -0.617 14.110 -34.084 1.00 0.00 H new HETATM 0 H81 NAG A 102 0.721 15.227 -33.720 1.00 0.00 H new HETATM 0 H62 NAG A 102 2.039 9.330 -40.959 1.00 0.00 H new HETATM 0 H61 NAG A 102 3.513 9.813 -40.143 1.00 0.00 H new HETATM 0 H5 NAG A 102 0.704 9.940 -38.935 1.00 0.00 H new HETATM 0 H4 NAG A 102 2.609 12.141 -39.856 1.00 0.00 H new HETATM 0 H3 NAG A 102 -0.259 12.297 -38.804 1.00 0.00 H new HETATM 0 H2 NAG A 102 2.356 13.089 -37.436 1.00 0.00 H new