USER MOD reduce.3.24.130724 H: found=0, std=0, add=468, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 468 hydrogens (0 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 Set 1.1: A 1 MET N :NH3+ 150:sc= -1.61! (180deg=-0.554) USER MOD Set 1.2: A 57 TYR OH : rot 15:sc= -0.251 USER MOD Set 2.1: A 13 GLN : amide:sc= -0.0567 X(o=-0.057,f=0) USER MOD Set 2.2: A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 1 MET CE :methyl 140:sc= -4.89! (180deg=-8.94!) USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 3 LYS NZ :NH3+ -128:sc= -0.0807 (180deg=-1.67!) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 HIS : no HD1:sc= -4.69 K(o=-4.7,f=-3.8!) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0.00535 USER MOD Single : A 29 GLN : amide:sc= 0 K(o=0,f=-0.52) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 THR OG1 : rot -78:sc= 1.18 USER MOD Single : A 51 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.00117) USER MOD Single : A 52 TYR OH : rot 76:sc= -0.192 USER MOD Single : A 53 GLN : amide:sc= -0.102 K(o=-0.1,f=-1.9!) USER MOD Single : A 55 ASN : amide:sc= -0.416 K(o=-0.42,f=-2.6!) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -4.673 6.876 1.599 1.00 0.00 N ATOM 2 CA MET A 1 -4.373 7.086 0.158 1.00 0.00 C ATOM 3 C MET A 1 -5.159 6.117 -0.719 1.00 0.00 C ATOM 4 O MET A 1 -5.761 5.163 -0.225 1.00 0.00 O ATOM 5 CB MET A 1 -2.869 6.899 -0.061 1.00 0.00 C ATOM 6 CG MET A 1 -2.394 5.467 0.136 1.00 0.00 C ATOM 7 SD MET A 1 -0.878 5.363 1.109 1.00 0.00 S ATOM 8 CE MET A 1 -1.340 6.304 2.561 1.00 0.00 C ATOM 0 H1 MET A 1 -3.840 7.129 2.168 1.00 0.00 H new ATOM 0 H2 MET A 1 -5.477 7.475 1.877 1.00 0.00 H new ATOM 0 H3 MET A 1 -4.913 5.877 1.762 1.00 0.00 H new ATOM 0 HA MET A 1 -4.671 8.096 -0.124 1.00 0.00 H new ATOM 0 HB2 MET A 1 -2.616 7.220 -1.071 1.00 0.00 H new ATOM 0 HB3 MET A 1 -2.327 7.549 0.626 1.00 0.00 H new ATOM 0 HG2 MET A 1 -3.178 4.893 0.630 1.00 0.00 H new ATOM 0 HG3 MET A 1 -2.228 5.007 -0.838 1.00 0.00 H new ATOM 0 HE1 MET A 1 -0.943 5.817 3.452 1.00 0.00 H new ATOM 0 HE2 MET A 1 -0.932 7.312 2.486 1.00 0.00 H new ATOM 0 HE3 MET A 1 -2.427 6.356 2.630 1.00 0.00 H new ATOM 20 N TYR A 2 -5.148 6.368 -2.024 1.00 0.00 N ATOM 21 CA TYR A 2 -5.859 5.518 -2.973 1.00 0.00 C ATOM 22 C TYR A 2 -5.091 4.225 -3.224 1.00 0.00 C ATOM 23 O TYR A 2 -3.885 4.151 -2.988 1.00 0.00 O ATOM 24 CB TYR A 2 -6.077 6.260 -4.291 1.00 0.00 C ATOM 25 CG TYR A 2 -7.387 7.011 -4.357 1.00 0.00 C ATOM 26 CD1 TYR A 2 -7.733 7.929 -3.372 1.00 0.00 C ATOM 27 CD2 TYR A 2 -8.279 6.803 -5.401 1.00 0.00 C ATOM 28 CE1 TYR A 2 -8.930 8.617 -3.427 1.00 0.00 C ATOM 29 CE2 TYR A 2 -9.478 7.488 -5.463 1.00 0.00 C ATOM 30 CZ TYR A 2 -9.799 8.393 -4.475 1.00 0.00 C ATOM 31 OH TYR A 2 -10.990 9.077 -4.533 1.00 0.00 O ATOM 0 H TYR A 2 -4.655 7.153 -2.449 1.00 0.00 H new ATOM 0 HA TYR A 2 -6.828 5.267 -2.543 1.00 0.00 H new ATOM 0 HB2 TYR A 2 -5.258 6.963 -4.442 1.00 0.00 H new ATOM 0 HB3 TYR A 2 -6.037 5.544 -5.112 1.00 0.00 H new ATOM 0 HD1 TYR A 2 -7.055 8.107 -2.550 1.00 0.00 H new ATOM 0 HD2 TYR A 2 -8.032 6.094 -6.177 1.00 0.00 H new ATOM 0 HE1 TYR A 2 -9.184 9.327 -2.653 1.00 0.00 H new ATOM 0 HE2 TYR A 2 -10.160 7.315 -6.282 1.00 0.00 H new ATOM 0 HH TYR A 2 -11.485 8.805 -5.334 1.00 0.00 H new ATOM 41 N LYS A 3 -5.798 3.207 -3.704 1.00 0.00 N ATOM 42 CA LYS A 3 -5.183 1.916 -3.988 1.00 0.00 C ATOM 43 C LYS A 3 -4.275 2.002 -5.211 1.00 0.00 C ATOM 44 O LYS A 3 -3.285 1.278 -5.313 1.00 0.00 O ATOM 45 CB LYS A 3 -6.264 0.855 -4.215 1.00 0.00 C ATOM 46 CG LYS A 3 -5.707 -0.530 -4.508 1.00 0.00 C ATOM 47 CD LYS A 3 -6.556 -1.266 -5.531 1.00 0.00 C ATOM 48 CE LYS A 3 -6.496 -2.771 -5.323 1.00 0.00 C ATOM 49 NZ LYS A 3 -6.750 -3.517 -6.588 1.00 0.00 N ATOM 0 H LYS A 3 -6.797 3.251 -3.904 1.00 0.00 H new ATOM 0 HA LYS A 3 -4.576 1.632 -3.128 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -6.900 0.802 -3.332 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -6.897 1.166 -5.046 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -4.685 -0.442 -4.877 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -5.664 -1.109 -3.585 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -7.590 -0.928 -5.459 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -6.211 -1.022 -6.536 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -5.517 -3.045 -4.931 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -7.232 -3.064 -4.575 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -7.499 -4.222 -6.431 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -7.050 -2.852 -7.329 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -5.878 -3.999 -6.888 1.00 0.00 H new ATOM 63 N LYS A 4 -4.617 2.892 -6.137 1.00 0.00 N ATOM 64 CA LYS A 4 -3.833 3.071 -7.353 1.00 0.00 C ATOM 65 C LYS A 4 -2.406 3.502 -7.025 1.00 0.00 C ATOM 66 O LYS A 4 -1.446 2.993 -7.604 1.00 0.00 O ATOM 67 CB LYS A 4 -4.495 4.108 -8.261 1.00 0.00 C ATOM 68 CG LYS A 4 -3.989 4.072 -9.694 1.00 0.00 C ATOM 69 CD LYS A 4 -4.478 5.273 -10.488 1.00 0.00 C ATOM 70 CE LYS A 4 -5.726 4.941 -11.289 1.00 0.00 C ATOM 71 NZ LYS A 4 -6.558 6.148 -11.546 1.00 0.00 N ATOM 0 H LYS A 4 -5.433 3.501 -6.068 1.00 0.00 H new ATOM 0 HA LYS A 4 -3.792 2.114 -7.873 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -5.573 3.944 -8.261 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -4.324 5.102 -7.849 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -2.899 4.053 -9.696 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -4.325 3.154 -10.177 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -4.690 6.098 -9.808 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -3.691 5.610 -11.162 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -5.438 4.489 -12.238 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -6.317 4.201 -10.750 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -7.399 5.879 -12.095 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -6.854 6.565 -10.640 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -6.003 6.845 -12.083 1.00 0.00 H new ATOM 85 N ASP A 5 -2.276 4.447 -6.099 1.00 0.00 N ATOM 86 CA ASP A 5 -0.966 4.947 -5.698 1.00 0.00 C ATOM 87 C ASP A 5 -0.112 3.831 -5.109 1.00 0.00 C ATOM 88 O ASP A 5 1.026 3.618 -5.531 1.00 0.00 O ATOM 89 CB ASP A 5 -1.118 6.082 -4.683 1.00 0.00 C ATOM 90 CG ASP A 5 -0.945 7.448 -5.313 1.00 0.00 C ATOM 91 OD1 ASP A 5 -1.906 7.938 -5.943 1.00 0.00 O ATOM 92 OD2 ASP A 5 0.152 8.029 -5.180 1.00 0.00 O ATOM 0 H ASP A 5 -3.061 4.881 -5.613 1.00 0.00 H new ATOM 0 HA ASP A 5 -0.465 5.330 -6.587 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -2.102 6.021 -4.219 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -0.383 5.956 -3.888 1.00 0.00 H new ATOM 97 N VAL A 6 -0.665 3.117 -4.134 1.00 0.00 N ATOM 98 CA VAL A 6 0.040 2.025 -3.487 1.00 0.00 C ATOM 99 C VAL A 6 0.551 1.016 -4.510 1.00 0.00 C ATOM 100 O VAL A 6 1.737 0.689 -4.536 1.00 0.00 O ATOM 101 CB VAL A 6 -0.868 1.302 -2.479 1.00 0.00 C ATOM 102 CG1 VAL A 6 -0.032 0.468 -1.536 1.00 0.00 C ATOM 103 CG2 VAL A 6 -1.722 2.292 -1.698 1.00 0.00 C ATOM 0 H VAL A 6 -1.606 3.280 -3.775 1.00 0.00 H new ATOM 0 HA VAL A 6 0.889 2.460 -2.959 1.00 0.00 H new ATOM 0 HB VAL A 6 -1.540 0.647 -3.033 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -0.683 -0.041 -0.825 1.00 0.00 H new ATOM 0 HG12 VAL A 6 0.531 -0.271 -2.106 1.00 0.00 H new ATOM 0 HG13 VAL A 6 0.660 1.114 -0.996 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -2.353 1.751 -0.993 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -1.075 2.979 -1.152 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -2.349 2.855 -2.389 1.00 0.00 H new ATOM 113 N ILE A 7 -0.352 0.529 -5.351 1.00 0.00 N ATOM 114 CA ILE A 7 0.003 -0.442 -6.378 1.00 0.00 C ATOM 115 C ILE A 7 1.089 0.105 -7.300 1.00 0.00 C ATOM 116 O ILE A 7 1.892 -0.651 -7.847 1.00 0.00 O ATOM 117 CB ILE A 7 -1.228 -0.843 -7.218 1.00 0.00 C ATOM 118 CG1 ILE A 7 -2.235 -1.602 -6.351 1.00 0.00 C ATOM 119 CG2 ILE A 7 -0.812 -1.685 -8.416 1.00 0.00 C ATOM 120 CD1 ILE A 7 -3.453 -2.079 -7.110 1.00 0.00 C ATOM 0 H ILE A 7 -1.338 0.791 -5.342 1.00 0.00 H new ATOM 0 HA ILE A 7 0.384 -1.325 -5.866 1.00 0.00 H new ATOM 0 HB ILE A 7 -1.703 0.065 -7.590 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -1.738 -2.462 -5.901 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -2.557 -0.956 -5.534 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -1.695 -1.957 -8.994 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -0.129 -1.112 -9.044 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -0.313 -2.590 -8.069 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -4.121 -2.608 -6.430 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -3.974 -1.222 -7.537 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -3.143 -2.751 -7.910 1.00 0.00 H new ATOM 132 N ASP A 8 1.114 1.424 -7.466 1.00 0.00 N ATOM 133 CA ASP A 8 2.105 2.067 -8.317 1.00 0.00 C ATOM 134 C ASP A 8 3.448 2.139 -7.604 1.00 0.00 C ATOM 135 O ASP A 8 4.501 2.167 -8.241 1.00 0.00 O ATOM 136 CB ASP A 8 1.637 3.472 -8.708 1.00 0.00 C ATOM 137 CG ASP A 8 1.529 3.649 -10.210 1.00 0.00 C ATOM 138 OD1 ASP A 8 2.544 4.019 -10.838 1.00 0.00 O ATOM 139 OD2 ASP A 8 0.432 3.416 -10.757 1.00 0.00 O ATOM 0 H ASP A 8 0.459 2.067 -7.022 1.00 0.00 H new ATOM 0 HA ASP A 8 2.223 1.473 -9.223 1.00 0.00 H new ATOM 0 HB2 ASP A 8 0.667 3.669 -8.251 1.00 0.00 H new ATOM 0 HB3 ASP A 8 2.334 4.208 -8.307 1.00 0.00 H new ATOM 144 N HIS A 9 3.403 2.167 -6.276 1.00 0.00 N ATOM 145 CA HIS A 9 4.613 2.231 -5.472 1.00 0.00 C ATOM 146 C HIS A 9 5.176 0.832 -5.231 1.00 0.00 C ATOM 147 O HIS A 9 6.386 0.653 -5.096 1.00 0.00 O ATOM 148 CB HIS A 9 4.323 2.923 -4.135 1.00 0.00 C ATOM 149 CG HIS A 9 5.472 2.894 -3.174 1.00 0.00 C ATOM 150 ND1 HIS A 9 6.296 3.978 -2.950 1.00 0.00 N ATOM 151 CD2 HIS A 9 5.932 1.904 -2.372 1.00 0.00 C ATOM 152 CE1 HIS A 9 7.210 3.657 -2.053 1.00 0.00 C ATOM 153 NE2 HIS A 9 7.010 2.404 -1.686 1.00 0.00 N ATOM 0 H HIS A 9 2.538 2.146 -5.735 1.00 0.00 H new ATOM 0 HA HIS A 9 5.358 2.812 -6.016 1.00 0.00 H new ATOM 0 HB2 HIS A 9 4.048 3.960 -4.326 1.00 0.00 H new ATOM 0 HB3 HIS A 9 3.461 2.445 -3.670 1.00 0.00 H new ATOM 0 HD2 HIS A 9 5.526 0.907 -2.288 1.00 0.00 H new ATOM 0 HE1 HIS A 9 7.988 4.308 -1.683 1.00 0.00 H new ATOM 0 HE2 HIS A 9 7.567 1.891 -1.003 1.00 0.00 H new ATOM 162 N PHE A 10 4.285 -0.154 -5.173 1.00 0.00 N ATOM 163 CA PHE A 10 4.686 -1.536 -4.945 1.00 0.00 C ATOM 164 C PHE A 10 4.872 -2.281 -6.262 1.00 0.00 C ATOM 165 O PHE A 10 5.737 -3.151 -6.378 1.00 0.00 O ATOM 166 CB PHE A 10 3.641 -2.247 -4.089 1.00 0.00 C ATOM 167 CG PHE A 10 3.771 -1.942 -2.626 1.00 0.00 C ATOM 168 CD1 PHE A 10 4.631 -2.676 -1.831 1.00 0.00 C ATOM 169 CD2 PHE A 10 3.038 -0.919 -2.051 1.00 0.00 C ATOM 170 CE1 PHE A 10 4.760 -2.397 -0.483 1.00 0.00 C ATOM 171 CE2 PHE A 10 3.161 -0.632 -0.706 1.00 0.00 C ATOM 172 CZ PHE A 10 4.024 -1.371 0.081 1.00 0.00 C ATOM 0 H PHE A 10 3.280 -0.020 -5.281 1.00 0.00 H new ATOM 0 HA PHE A 10 5.642 -1.529 -4.421 1.00 0.00 H new ATOM 0 HB2 PHE A 10 2.646 -1.958 -4.427 1.00 0.00 H new ATOM 0 HB3 PHE A 10 3.729 -3.323 -4.239 1.00 0.00 H new ATOM 0 HD1 PHE A 10 5.209 -3.477 -2.268 1.00 0.00 H new ATOM 0 HD2 PHE A 10 2.362 -0.338 -2.661 1.00 0.00 H new ATOM 0 HE1 PHE A 10 5.434 -2.979 0.128 1.00 0.00 H new ATOM 0 HE2 PHE A 10 2.583 0.169 -0.269 1.00 0.00 H new ATOM 0 HZ PHE A 10 4.123 -1.148 1.133 1.00 0.00 H new ATOM 182 N GLY A 11 4.050 -1.943 -7.250 1.00 0.00 N ATOM 183 CA GLY A 11 4.137 -2.596 -8.543 1.00 0.00 C ATOM 184 C GLY A 11 3.213 -3.793 -8.643 1.00 0.00 C ATOM 185 O GLY A 11 2.501 -3.956 -9.633 1.00 0.00 O ATOM 0 H GLY A 11 3.325 -1.229 -7.178 1.00 0.00 H new ATOM 0 HA2 GLY A 11 3.888 -1.881 -9.327 1.00 0.00 H new ATOM 0 HA3 GLY A 11 5.164 -2.916 -8.718 1.00 0.00 H new ATOM 189 N THR A 12 3.221 -4.627 -7.607 1.00 0.00 N ATOM 190 CA THR A 12 2.376 -5.813 -7.570 1.00 0.00 C ATOM 191 C THR A 12 1.660 -5.918 -6.227 1.00 0.00 C ATOM 192 O THR A 12 2.255 -5.677 -5.177 1.00 0.00 O ATOM 193 CB THR A 12 3.211 -7.070 -7.820 1.00 0.00 C ATOM 194 OG1 THR A 12 4.105 -7.301 -6.745 1.00 0.00 O ATOM 195 CG2 THR A 12 4.031 -7.002 -9.090 1.00 0.00 C ATOM 0 H THR A 12 3.806 -4.501 -6.781 1.00 0.00 H new ATOM 0 HA THR A 12 1.628 -5.726 -8.358 1.00 0.00 H new ATOM 0 HB THR A 12 2.489 -7.881 -7.915 1.00 0.00 H new ATOM 0 HG1 THR A 12 4.629 -8.110 -6.923 1.00 0.00 H new ATOM 0 HG21 THR A 12 4.599 -7.925 -9.206 1.00 0.00 H new ATOM 0 HG22 THR A 12 3.367 -6.874 -9.945 1.00 0.00 H new ATOM 0 HG23 THR A 12 4.718 -6.158 -9.035 1.00 0.00 H new ATOM 203 N GLN A 13 0.381 -6.277 -6.269 1.00 0.00 N ATOM 204 CA GLN A 13 -0.416 -6.409 -5.053 1.00 0.00 C ATOM 205 C GLN A 13 0.290 -7.285 -4.021 1.00 0.00 C ATOM 206 O GLN A 13 0.442 -6.895 -2.863 1.00 0.00 O ATOM 207 CB GLN A 13 -1.791 -6.996 -5.381 1.00 0.00 C ATOM 208 CG GLN A 13 -1.730 -8.240 -6.252 1.00 0.00 C ATOM 209 CD GLN A 13 -2.852 -8.292 -7.271 1.00 0.00 C ATOM 210 OE1 GLN A 13 -2.615 -8.476 -8.464 1.00 0.00 O ATOM 211 NE2 GLN A 13 -4.084 -8.132 -6.801 1.00 0.00 N ATOM 0 H GLN A 13 -0.126 -6.482 -7.130 1.00 0.00 H new ATOM 0 HA GLN A 13 -0.542 -5.414 -4.627 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -2.304 -7.239 -4.451 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -2.389 -6.238 -5.886 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -0.771 -8.270 -6.770 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -1.778 -9.126 -5.618 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -4.234 -7.982 -5.803 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -4.880 -8.159 -7.438 1.00 0.00 H new ATOM 220 N ARG A 14 0.720 -8.469 -4.450 1.00 0.00 N ATOM 221 CA ARG A 14 1.411 -9.406 -3.566 1.00 0.00 C ATOM 222 C ARG A 14 2.501 -8.705 -2.758 1.00 0.00 C ATOM 223 O ARG A 14 2.757 -9.059 -1.608 1.00 0.00 O ATOM 224 CB ARG A 14 2.016 -10.552 -4.380 1.00 0.00 C ATOM 225 CG ARG A 14 1.657 -11.930 -3.849 1.00 0.00 C ATOM 226 CD ARG A 14 0.322 -12.407 -4.398 1.00 0.00 C ATOM 227 NE ARG A 14 0.463 -13.052 -5.700 1.00 0.00 N ATOM 228 CZ ARG A 14 -0.565 -13.403 -6.470 1.00 0.00 C ATOM 229 NH1 ARG A 14 -1.811 -13.172 -6.072 1.00 0.00 N ATOM 230 NH2 ARG A 14 -0.348 -13.986 -7.640 1.00 0.00 N ATOM 0 H ARG A 14 0.602 -8.803 -5.406 1.00 0.00 H new ATOM 0 HA ARG A 14 0.679 -9.810 -2.867 1.00 0.00 H new ATOM 0 HB2 ARG A 14 1.679 -10.471 -5.413 1.00 0.00 H new ATOM 0 HB3 ARG A 14 3.101 -10.447 -4.390 1.00 0.00 H new ATOM 0 HG2 ARG A 14 2.438 -12.640 -4.120 1.00 0.00 H new ATOM 0 HG3 ARG A 14 1.615 -11.902 -2.760 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -0.130 -13.106 -3.694 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -0.357 -11.559 -4.486 1.00 0.00 H new ATOM 0 HE ARG A 14 1.405 -13.245 -6.040 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -1.984 -12.724 -5.172 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -2.595 -13.443 -6.666 1.00 0.00 H new ATOM 0 HH21 ARG A 14 0.607 -14.166 -7.951 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -1.136 -14.255 -8.230 1.00 0.00 H new ATOM 244 N ALA A 15 3.138 -7.710 -3.367 1.00 0.00 N ATOM 245 CA ALA A 15 4.196 -6.961 -2.701 1.00 0.00 C ATOM 246 C ALA A 15 3.656 -6.214 -1.486 1.00 0.00 C ATOM 247 O ALA A 15 4.198 -6.320 -0.387 1.00 0.00 O ATOM 248 CB ALA A 15 4.850 -5.992 -3.674 1.00 0.00 C ATOM 0 H ALA A 15 2.940 -7.404 -4.320 1.00 0.00 H new ATOM 0 HA ALA A 15 4.948 -7.670 -2.354 1.00 0.00 H new ATOM 0 HB1 ALA A 15 5.638 -5.439 -3.163 1.00 0.00 H new ATOM 0 HB2 ALA A 15 5.279 -6.548 -4.508 1.00 0.00 H new ATOM 0 HB3 ALA A 15 4.102 -5.293 -4.050 1.00 0.00 H new ATOM 254 N VAL A 16 2.583 -5.456 -1.696 1.00 0.00 N ATOM 255 CA VAL A 16 1.964 -4.689 -0.622 1.00 0.00 C ATOM 256 C VAL A 16 1.606 -5.585 0.560 1.00 0.00 C ATOM 257 O VAL A 16 1.836 -5.229 1.714 1.00 0.00 O ATOM 258 CB VAL A 16 0.687 -3.957 -1.095 1.00 0.00 C ATOM 259 CG1 VAL A 16 0.541 -2.639 -0.363 1.00 0.00 C ATOM 260 CG2 VAL A 16 0.697 -3.724 -2.600 1.00 0.00 C ATOM 0 H VAL A 16 2.125 -5.357 -2.602 1.00 0.00 H new ATOM 0 HA VAL A 16 2.701 -3.948 -0.312 1.00 0.00 H new ATOM 0 HB VAL A 16 -0.167 -4.594 -0.864 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -0.362 -2.132 -0.704 1.00 0.00 H new ATOM 0 HG12 VAL A 16 0.471 -2.824 0.709 1.00 0.00 H new ATOM 0 HG13 VAL A 16 1.409 -2.012 -0.567 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -0.217 -3.207 -2.894 1.00 0.00 H new ATOM 0 HG22 VAL A 16 1.561 -3.115 -2.868 1.00 0.00 H new ATOM 0 HG23 VAL A 16 0.754 -4.682 -3.116 1.00 0.00 H new ATOM 270 N ALA A 17 1.041 -6.751 0.261 1.00 0.00 N ATOM 271 CA ALA A 17 0.651 -7.700 1.297 1.00 0.00 C ATOM 272 C ALA A 17 1.854 -8.129 2.131 1.00 0.00 C ATOM 273 O ALA A 17 1.715 -8.473 3.305 1.00 0.00 O ATOM 274 CB ALA A 17 -0.024 -8.913 0.672 1.00 0.00 C ATOM 0 H ALA A 17 0.843 -7.061 -0.690 1.00 0.00 H new ATOM 0 HA ALA A 17 -0.058 -7.206 1.961 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -0.310 -9.614 1.456 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -0.913 -8.594 0.128 1.00 0.00 H new ATOM 0 HB3 ALA A 17 0.667 -9.400 -0.016 1.00 0.00 H new ATOM 280 N LYS A 18 3.033 -8.110 1.518 1.00 0.00 N ATOM 281 CA LYS A 18 4.258 -8.500 2.207 1.00 0.00 C ATOM 282 C LYS A 18 4.697 -7.422 3.195 1.00 0.00 C ATOM 283 O LYS A 18 5.302 -7.719 4.225 1.00 0.00 O ATOM 284 CB LYS A 18 5.373 -8.768 1.194 1.00 0.00 C ATOM 285 CG LYS A 18 6.186 -10.014 1.500 1.00 0.00 C ATOM 286 CD LYS A 18 5.324 -11.267 1.458 1.00 0.00 C ATOM 287 CE LYS A 18 5.505 -12.024 0.152 1.00 0.00 C ATOM 288 NZ LYS A 18 6.733 -12.865 0.163 1.00 0.00 N ATOM 0 H LYS A 18 3.166 -7.829 0.547 1.00 0.00 H new ATOM 0 HA LYS A 18 4.056 -9.414 2.765 1.00 0.00 H new ATOM 0 HB2 LYS A 18 4.934 -8.865 0.201 1.00 0.00 H new ATOM 0 HB3 LYS A 18 6.041 -7.907 1.165 1.00 0.00 H new ATOM 0 HG2 LYS A 18 6.998 -10.106 0.779 1.00 0.00 H new ATOM 0 HG3 LYS A 18 6.643 -9.919 2.485 1.00 0.00 H new ATOM 0 HD2 LYS A 18 5.582 -11.916 2.295 1.00 0.00 H new ATOM 0 HD3 LYS A 18 4.276 -10.993 1.579 1.00 0.00 H new ATOM 0 HE2 LYS A 18 4.634 -12.655 -0.025 1.00 0.00 H new ATOM 0 HE3 LYS A 18 5.558 -11.315 -0.674 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 6.820 -13.364 -0.745 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 7.567 -12.260 0.307 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 6.672 -13.559 0.935 1.00 0.00 H new ATOM 302 N ALA A 19 4.390 -6.170 2.873 1.00 0.00 N ATOM 303 CA ALA A 19 4.753 -5.050 3.731 1.00 0.00 C ATOM 304 C ALA A 19 3.782 -4.912 4.898 1.00 0.00 C ATOM 305 O ALA A 19 4.177 -4.559 6.009 1.00 0.00 O ATOM 306 CB ALA A 19 4.798 -3.761 2.924 1.00 0.00 C ATOM 0 H ALA A 19 3.891 -5.906 2.024 1.00 0.00 H new ATOM 0 HA ALA A 19 5.744 -5.245 4.140 1.00 0.00 H new ATOM 0 HB1 ALA A 19 5.070 -2.932 3.577 1.00 0.00 H new ATOM 0 HB2 ALA A 19 5.538 -3.855 2.129 1.00 0.00 H new ATOM 0 HB3 ALA A 19 3.818 -3.571 2.487 1.00 0.00 H new ATOM 312 N LEU A 20 2.508 -5.190 4.639 1.00 0.00 N ATOM 313 CA LEU A 20 1.480 -5.096 5.668 1.00 0.00 C ATOM 314 C LEU A 20 1.331 -6.420 6.411 1.00 0.00 C ATOM 315 O LEU A 20 0.993 -6.443 7.596 1.00 0.00 O ATOM 316 CB LEU A 20 0.141 -4.697 5.045 1.00 0.00 C ATOM 317 CG LEU A 20 0.053 -3.247 4.569 1.00 0.00 C ATOM 318 CD1 LEU A 20 -0.900 -3.129 3.390 1.00 0.00 C ATOM 319 CD2 LEU A 20 -0.391 -2.340 5.706 1.00 0.00 C ATOM 0 H LEU A 20 2.163 -5.482 3.725 1.00 0.00 H new ATOM 0 HA LEU A 20 1.785 -4.331 6.382 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -0.058 -5.354 4.198 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -0.648 -4.872 5.776 1.00 0.00 H new ATOM 0 HG LEU A 20 1.044 -2.931 4.243 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -0.950 -2.090 3.065 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -0.541 -3.749 2.569 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -1.893 -3.463 3.690 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -0.448 -1.311 5.350 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -1.372 -2.656 6.062 1.00 0.00 H new ATOM 0 HD23 LEU A 20 0.328 -2.402 6.523 1.00 0.00 H new ATOM 331 N GLY A 21 1.580 -7.518 5.708 1.00 0.00 N ATOM 332 CA GLY A 21 1.464 -8.831 6.316 1.00 0.00 C ATOM 333 C GLY A 21 0.091 -9.443 6.111 1.00 0.00 C ATOM 334 O GLY A 21 -0.357 -10.262 6.913 1.00 0.00 O ATOM 0 H GLY A 21 1.860 -7.523 4.727 1.00 0.00 H new ATOM 0 HA2 GLY A 21 2.221 -9.492 5.894 1.00 0.00 H new ATOM 0 HA3 GLY A 21 1.669 -8.754 7.384 1.00 0.00 H new ATOM 338 N ILE A 22 -0.577 -9.042 5.034 1.00 0.00 N ATOM 339 CA ILE A 22 -1.906 -9.554 4.724 1.00 0.00 C ATOM 340 C ILE A 22 -1.882 -10.413 3.464 1.00 0.00 C ATOM 341 O ILE A 22 -0.828 -10.627 2.867 1.00 0.00 O ATOM 342 CB ILE A 22 -2.916 -8.406 4.528 1.00 0.00 C ATOM 343 CG1 ILE A 22 -2.458 -7.478 3.402 1.00 0.00 C ATOM 344 CG2 ILE A 22 -3.092 -7.629 5.823 1.00 0.00 C ATOM 345 CD1 ILE A 22 -3.453 -6.388 3.072 1.00 0.00 C ATOM 0 H ILE A 22 -0.219 -8.364 4.361 1.00 0.00 H new ATOM 0 HA ILE A 22 -2.218 -10.164 5.572 1.00 0.00 H new ATOM 0 HB ILE A 22 -3.879 -8.834 4.250 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -1.510 -7.020 3.683 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -2.272 -8.071 2.507 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -3.808 -6.822 5.669 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -3.461 -8.297 6.601 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -2.133 -7.210 6.129 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -3.061 -5.769 2.265 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -4.395 -6.838 2.759 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -3.621 -5.770 3.954 1.00 0.00 H new ATOM 357 N SER A 23 -3.053 -10.900 3.064 1.00 0.00 N ATOM 358 CA SER A 23 -3.166 -11.734 1.873 1.00 0.00 C ATOM 359 C SER A 23 -3.292 -10.875 0.619 1.00 0.00 C ATOM 360 O SER A 23 -3.623 -9.692 0.696 1.00 0.00 O ATOM 361 CB SER A 23 -4.371 -12.668 1.991 1.00 0.00 C ATOM 362 OG SER A 23 -5.540 -11.950 2.345 1.00 0.00 O ATOM 0 H SER A 23 -3.936 -10.731 3.547 1.00 0.00 H new ATOM 0 HA SER A 23 -2.259 -12.333 1.791 1.00 0.00 H new ATOM 0 HB2 SER A 23 -4.530 -13.183 1.044 1.00 0.00 H new ATOM 0 HB3 SER A 23 -4.170 -13.434 2.740 1.00 0.00 H new ATOM 0 HG SER A 23 -6.296 -12.569 2.412 1.00 0.00 H new ATOM 368 N ASP A 24 -3.025 -11.478 -0.535 1.00 0.00 N ATOM 369 CA ASP A 24 -3.107 -10.766 -1.805 1.00 0.00 C ATOM 370 C ASP A 24 -4.545 -10.351 -2.105 1.00 0.00 C ATOM 371 O ASP A 24 -4.784 -9.317 -2.728 1.00 0.00 O ATOM 372 CB ASP A 24 -2.571 -11.642 -2.940 1.00 0.00 C ATOM 373 CG ASP A 24 -3.325 -12.950 -3.070 1.00 0.00 C ATOM 374 OD1 ASP A 24 -4.489 -12.922 -3.522 1.00 0.00 O ATOM 375 OD2 ASP A 24 -2.752 -14.003 -2.720 1.00 0.00 O ATOM 0 H ASP A 24 -2.750 -12.457 -0.617 1.00 0.00 H new ATOM 0 HA ASP A 24 -2.496 -9.867 -1.728 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -2.637 -11.094 -3.880 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -1.515 -11.851 -2.766 1.00 0.00 H new ATOM 380 N ALA A 25 -5.496 -11.165 -1.661 1.00 0.00 N ATOM 381 CA ALA A 25 -6.908 -10.883 -1.883 1.00 0.00 C ATOM 382 C ALA A 25 -7.314 -9.563 -1.233 1.00 0.00 C ATOM 383 O ALA A 25 -8.029 -8.759 -1.831 1.00 0.00 O ATOM 384 CB ALA A 25 -7.764 -12.021 -1.348 1.00 0.00 C ATOM 0 H ALA A 25 -5.314 -12.026 -1.145 1.00 0.00 H new ATOM 0 HA ALA A 25 -7.070 -10.794 -2.957 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -8.817 -11.797 -1.521 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -7.501 -12.946 -1.861 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -7.588 -12.137 -0.278 1.00 0.00 H new ATOM 390 N ALA A 26 -6.855 -9.348 -0.005 1.00 0.00 N ATOM 391 CA ALA A 26 -7.170 -8.127 0.726 1.00 0.00 C ATOM 392 C ALA A 26 -6.679 -6.894 -0.026 1.00 0.00 C ATOM 393 O ALA A 26 -7.294 -5.829 0.039 1.00 0.00 O ATOM 394 CB ALA A 26 -6.562 -8.174 2.120 1.00 0.00 C ATOM 0 H ALA A 26 -6.263 -10.004 0.505 1.00 0.00 H new ATOM 0 HA ALA A 26 -8.254 -8.057 0.817 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -6.805 -7.256 2.654 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -6.965 -9.028 2.664 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -5.479 -8.272 2.042 1.00 0.00 H new ATOM 400 N VAL A 27 -5.568 -7.045 -0.738 1.00 0.00 N ATOM 401 CA VAL A 27 -4.995 -5.943 -1.502 1.00 0.00 C ATOM 402 C VAL A 27 -5.833 -5.639 -2.740 1.00 0.00 C ATOM 403 O VAL A 27 -6.083 -4.477 -3.061 1.00 0.00 O ATOM 404 CB VAL A 27 -3.549 -6.254 -1.937 1.00 0.00 C ATOM 405 CG1 VAL A 27 -2.940 -5.068 -2.670 1.00 0.00 C ATOM 406 CG2 VAL A 27 -2.701 -6.636 -0.734 1.00 0.00 C ATOM 0 H VAL A 27 -5.046 -7.919 -0.802 1.00 0.00 H new ATOM 0 HA VAL A 27 -4.990 -5.072 -0.847 1.00 0.00 H new ATOM 0 HB VAL A 27 -3.572 -7.101 -2.623 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -1.920 -5.309 -2.968 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -3.534 -4.844 -3.556 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -2.930 -4.199 -2.012 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -1.684 -6.852 -1.060 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -2.686 -5.811 -0.022 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -3.124 -7.520 -0.256 1.00 0.00 H new ATOM 416 N SER A 28 -6.264 -6.688 -3.431 1.00 0.00 N ATOM 417 CA SER A 28 -7.072 -6.530 -4.634 1.00 0.00 C ATOM 418 C SER A 28 -8.476 -6.043 -4.287 1.00 0.00 C ATOM 419 O SER A 28 -9.111 -5.339 -5.073 1.00 0.00 O ATOM 420 CB SER A 28 -7.154 -7.855 -5.397 1.00 0.00 C ATOM 421 OG SER A 28 -7.373 -7.633 -6.780 1.00 0.00 O ATOM 0 H SER A 28 -6.067 -7.657 -3.179 1.00 0.00 H new ATOM 0 HA SER A 28 -6.593 -5.783 -5.267 1.00 0.00 H new ATOM 0 HB2 SER A 28 -6.230 -8.417 -5.257 1.00 0.00 H new ATOM 0 HB3 SER A 28 -7.962 -8.463 -4.990 1.00 0.00 H new ATOM 0 HG SER A 28 -7.420 -8.494 -7.246 1.00 0.00 H new ATOM 427 N GLN A 29 -8.955 -6.422 -3.106 1.00 0.00 N ATOM 428 CA GLN A 29 -10.280 -6.024 -2.656 1.00 0.00 C ATOM 429 C GLN A 29 -10.320 -4.546 -2.273 1.00 0.00 C ATOM 430 O GLN A 29 -11.390 -3.967 -2.112 1.00 0.00 O ATOM 431 CB GLN A 29 -10.710 -6.882 -1.464 1.00 0.00 C ATOM 432 CG GLN A 29 -11.430 -8.160 -1.863 1.00 0.00 C ATOM 433 CD GLN A 29 -11.550 -9.144 -0.718 1.00 0.00 C ATOM 434 OE1 GLN A 29 -10.540 -9.627 -0.193 1.00 0.00 O ATOM 435 NE2 GLN A 29 -12.780 -9.449 -0.321 1.00 0.00 N ATOM 0 H GLN A 29 -8.443 -7.005 -2.444 1.00 0.00 H new ATOM 0 HA GLN A 29 -10.973 -6.177 -3.483 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -9.829 -7.139 -0.876 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -11.363 -6.293 -0.820 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -12.426 -7.912 -2.230 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -10.895 -8.631 -2.688 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -13.585 -9.026 -0.783 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -12.920 -10.106 0.446 1.00 0.00 H new ATOM 444 N TRP A 30 -9.147 -3.937 -2.124 1.00 0.00 N ATOM 445 CA TRP A 30 -9.055 -2.529 -1.757 1.00 0.00 C ATOM 446 C TRP A 30 -9.845 -1.654 -2.726 1.00 0.00 C ATOM 447 O TRP A 30 -9.690 -1.758 -3.943 1.00 0.00 O ATOM 448 CB TRP A 30 -7.592 -2.079 -1.735 1.00 0.00 C ATOM 449 CG TRP A 30 -6.868 -2.456 -0.476 1.00 0.00 C ATOM 450 CD1 TRP A 30 -7.422 -2.881 0.697 1.00 0.00 C ATOM 451 CD2 TRP A 30 -5.452 -2.438 -0.269 1.00 0.00 C ATOM 452 NE1 TRP A 30 -6.435 -3.128 1.622 1.00 0.00 N ATOM 453 CE2 TRP A 30 -5.218 -2.864 1.051 1.00 0.00 C ATOM 454 CE3 TRP A 30 -4.358 -2.103 -1.072 1.00 0.00 C ATOM 455 CZ2 TRP A 30 -3.935 -2.965 1.586 1.00 0.00 C ATOM 456 CZ3 TRP A 30 -3.087 -2.203 -0.541 1.00 0.00 C ATOM 457 CH2 TRP A 30 -2.884 -2.629 0.777 1.00 0.00 C ATOM 0 H TRP A 30 -8.246 -4.398 -2.252 1.00 0.00 H new ATOM 0 HA TRP A 30 -9.483 -2.417 -0.761 1.00 0.00 H new ATOM 0 HB2 TRP A 30 -7.073 -2.516 -2.588 1.00 0.00 H new ATOM 0 HB3 TRP A 30 -7.551 -0.997 -1.858 1.00 0.00 H new ATOM 0 HD1 TRP A 30 -8.480 -3.005 0.873 1.00 0.00 H new ATOM 0 HE1 TRP A 30 -6.584 -3.454 2.577 1.00 0.00 H new ATOM 0 HE3 TRP A 30 -4.504 -1.772 -2.090 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 -3.776 -3.296 2.602 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 -2.235 -1.948 -1.153 1.00 0.00 H new ATOM 0 HH2 TRP A 30 -1.877 -2.694 1.163 1.00 0.00 H new ATOM 468 N LYS A 31 -10.690 -0.788 -2.175 1.00 0.00 N ATOM 469 CA LYS A 31 -11.500 0.109 -2.986 1.00 0.00 C ATOM 470 C LYS A 31 -10.700 1.348 -3.378 1.00 0.00 C ATOM 471 O LYS A 31 -9.481 1.370 -3.257 1.00 0.00 O ATOM 472 CB LYS A 31 -12.760 0.512 -2.218 1.00 0.00 C ATOM 473 CG LYS A 31 -14.050 0.005 -2.854 1.00 0.00 C ATOM 474 CD LYS A 31 -15.270 0.515 -2.115 1.00 0.00 C ATOM 475 CE LYS A 31 -16.440 0.752 -3.063 1.00 0.00 C ATOM 476 NZ LYS A 31 -16.610 2.196 -3.385 1.00 0.00 N ATOM 0 H LYS A 31 -10.830 -0.690 -1.169 1.00 0.00 H new ATOM 0 HA LYS A 31 -11.792 -0.413 -3.898 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -12.692 0.130 -1.199 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -12.801 1.599 -2.149 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -14.094 0.325 -3.895 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -14.053 -1.085 -2.855 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -15.561 -0.205 -1.350 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -15.023 1.444 -1.601 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -16.281 0.191 -3.984 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -17.356 0.370 -2.612 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -17.416 2.315 -4.032 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -16.788 2.728 -2.509 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -15.746 2.555 -3.839 1.00 0.00 H new ATOM 490 N GLU A 32 -11.400 2.381 -3.848 1.00 0.00 N ATOM 491 CA GLU A 32 -10.750 3.624 -4.256 1.00 0.00 C ATOM 492 C GLU A 32 -9.758 4.097 -3.196 1.00 0.00 C ATOM 493 O GLU A 32 -8.765 4.752 -3.511 1.00 0.00 O ATOM 494 CB GLU A 32 -11.790 4.710 -4.516 1.00 0.00 C ATOM 495 CG GLU A 32 -12.080 4.942 -5.991 1.00 0.00 C ATOM 496 CD GLU A 32 -13.090 6.042 -6.224 1.00 0.00 C ATOM 497 OE1 GLU A 32 -14.090 6.095 -5.476 1.00 0.00 O ATOM 498 OE2 GLU A 32 -12.890 6.848 -7.156 1.00 0.00 O ATOM 0 H GLU A 32 -12.414 2.381 -3.955 1.00 0.00 H new ATOM 0 HA GLU A 32 -10.203 3.428 -5.178 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -12.718 4.440 -4.011 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -11.445 5.644 -4.072 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -11.152 5.193 -6.504 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -12.449 4.017 -6.434 1.00 0.00 H new ATOM 505 N VAL A 33 -10.030 3.756 -1.941 1.00 0.00 N ATOM 506 CA VAL A 33 -9.164 4.138 -0.833 1.00 0.00 C ATOM 507 C VAL A 33 -8.907 2.953 0.089 1.00 0.00 C ATOM 508 O VAL A 33 -9.844 2.329 0.588 1.00 0.00 O ATOM 509 CB VAL A 33 -9.775 5.289 -0.012 1.00 0.00 C ATOM 510 CG1 VAL A 33 -8.778 5.802 1.014 1.00 0.00 C ATOM 511 CG2 VAL A 33 -10.230 6.413 -0.930 1.00 0.00 C ATOM 0 H VAL A 33 -10.848 3.213 -1.665 1.00 0.00 H new ATOM 0 HA VAL A 33 -8.222 4.473 -1.266 1.00 0.00 H new ATOM 0 HB VAL A 33 -10.646 4.908 0.522 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -9.228 6.615 1.584 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -8.503 4.993 1.691 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -7.886 6.167 0.504 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -10.659 7.218 -0.334 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -9.376 6.792 -1.491 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -10.981 6.035 -1.624 1.00 0.00 H new ATOM 521 N ILE A 34 -7.633 2.643 0.313 1.00 0.00 N ATOM 522 CA ILE A 34 -7.260 1.527 1.176 1.00 0.00 C ATOM 523 C ILE A 34 -7.698 1.775 2.618 1.00 0.00 C ATOM 524 O ILE A 34 -7.918 2.917 3.021 1.00 0.00 O ATOM 525 CB ILE A 34 -5.742 1.271 1.149 1.00 0.00 C ATOM 526 CG1 ILE A 34 -4.979 2.519 1.595 1.00 0.00 C ATOM 527 CG2 ILE A 34 -5.303 0.845 -0.244 1.00 0.00 C ATOM 528 CD1 ILE A 34 -3.488 2.299 1.723 1.00 0.00 C ATOM 0 H ILE A 34 -6.844 3.148 -0.090 1.00 0.00 H new ATOM 0 HA ILE A 34 -7.773 0.647 0.788 1.00 0.00 H new ATOM 0 HB ILE A 34 -5.514 0.464 1.846 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -5.160 3.321 0.880 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -5.373 2.853 2.555 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -4.228 0.667 -0.248 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -5.823 -0.071 -0.525 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -5.543 1.633 -0.958 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -3.010 3.225 2.043 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -3.297 1.519 2.460 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -3.081 1.995 0.759 1.00 0.00 H new ATOM 540 N PRO A 35 -7.834 0.700 3.414 1.00 0.00 N ATOM 541 CA PRO A 35 -8.251 0.803 4.817 1.00 0.00 C ATOM 542 C PRO A 35 -7.430 1.821 5.600 1.00 0.00 C ATOM 543 O PRO A 35 -6.403 2.307 5.123 1.00 0.00 O ATOM 544 CB PRO A 35 -8.015 -0.607 5.360 1.00 0.00 C ATOM 545 CG PRO A 35 -8.135 -1.492 4.169 1.00 0.00 C ATOM 546 CD PRO A 35 -7.596 -0.699 3.011 1.00 0.00 C ATOM 0 HA PRO A 35 -9.282 1.145 4.909 1.00 0.00 H new ATOM 0 HB2 PRO A 35 -7.032 -0.695 5.822 1.00 0.00 H new ATOM 0 HB3 PRO A 35 -8.749 -0.866 6.122 1.00 0.00 H new ATOM 0 HG2 PRO A 35 -7.570 -2.413 4.308 1.00 0.00 H new ATOM 0 HG3 PRO A 35 -9.173 -1.778 3.998 1.00 0.00 H new ATOM 0 HD2 PRO A 35 -6.536 -0.895 2.848 1.00 0.00 H new ATOM 0 HD3 PRO A 35 -8.112 -0.943 2.082 1.00 0.00 H new ATOM 554 N GLU A 36 -7.892 2.141 6.802 1.00 0.00 N ATOM 555 CA GLU A 36 -7.212 3.104 7.659 1.00 0.00 C ATOM 556 C GLU A 36 -5.863 2.569 8.135 1.00 0.00 C ATOM 557 O GLU A 36 -4.822 3.180 7.891 1.00 0.00 O ATOM 558 CB GLU A 36 -8.087 3.442 8.867 1.00 0.00 C ATOM 559 CG GLU A 36 -7.955 4.883 9.329 1.00 0.00 C ATOM 560 CD GLU A 36 -9.191 5.378 10.053 1.00 0.00 C ATOM 561 OE1 GLU A 36 -10.260 5.433 9.422 1.00 0.00 O ATOM 562 OE2 GLU A 36 -9.085 5.712 11.253 1.00 0.00 O ATOM 0 H GLU A 36 -8.740 1.745 7.207 1.00 0.00 H new ATOM 0 HA GLU A 36 -7.035 4.006 7.073 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -9.129 3.243 8.617 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -7.825 2.779 9.692 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -7.092 4.972 9.989 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -7.764 5.521 8.466 1.00 0.00 H new ATOM 569 N LYS A 37 -5.893 1.434 8.823 1.00 0.00 N ATOM 570 CA LYS A 37 -4.674 0.823 9.346 1.00 0.00 C ATOM 571 C LYS A 37 -3.749 0.354 8.225 1.00 0.00 C ATOM 572 O LYS A 37 -2.572 0.086 8.459 1.00 0.00 O ATOM 573 CB LYS A 37 -5.023 -0.355 10.259 1.00 0.00 C ATOM 574 CG LYS A 37 -5.197 0.038 11.719 1.00 0.00 C ATOM 575 CD LYS A 37 -6.532 -0.437 12.270 1.00 0.00 C ATOM 576 CE LYS A 37 -6.996 0.431 13.429 1.00 0.00 C ATOM 577 NZ LYS A 37 -8.433 0.211 13.748 1.00 0.00 N ATOM 0 H LYS A 37 -6.747 0.917 9.032 1.00 0.00 H new ATOM 0 HA LYS A 37 -4.145 1.584 9.919 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -5.943 -0.819 9.904 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -4.237 -1.107 10.185 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -4.386 -0.388 12.310 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -5.127 1.121 11.816 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -7.281 -0.419 11.478 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -6.443 -1.472 12.602 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -6.391 0.214 14.310 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -6.835 1.481 13.183 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -8.709 0.821 14.543 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -9.013 0.443 12.916 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -8.582 -0.785 14.008 1.00 0.00 H new ATOM 591 N ASP A 38 -4.278 0.257 7.009 1.00 0.00 N ATOM 592 CA ASP A 38 -3.478 -0.180 5.874 1.00 0.00 C ATOM 593 C ASP A 38 -2.626 0.967 5.344 1.00 0.00 C ATOM 594 O ASP A 38 -1.408 0.840 5.213 1.00 0.00 O ATOM 595 CB ASP A 38 -4.379 -0.721 4.761 1.00 0.00 C ATOM 596 CG ASP A 38 -4.583 -2.222 4.857 1.00 0.00 C ATOM 597 OD1 ASP A 38 -3.955 -2.852 5.732 1.00 0.00 O ATOM 598 OD2 ASP A 38 -5.370 -2.764 4.053 1.00 0.00 O ATOM 0 H ASP A 38 -5.250 0.474 6.787 1.00 0.00 H new ATOM 0 HA ASP A 38 -2.817 -0.978 6.211 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -5.347 -0.222 4.807 1.00 0.00 H new ATOM 0 HB3 ASP A 38 -3.941 -0.478 3.793 1.00 0.00 H new ATOM 603 N ALA A 39 -3.271 2.089 5.050 1.00 0.00 N ATOM 604 CA ALA A 39 -2.568 3.260 4.546 1.00 0.00 C ATOM 605 C ALA A 39 -1.560 3.773 5.571 1.00 0.00 C ATOM 606 O ALA A 39 -0.604 4.465 5.222 1.00 0.00 O ATOM 607 CB ALA A 39 -3.561 4.355 4.181 1.00 0.00 C ATOM 0 H ALA A 39 -4.278 2.212 5.152 1.00 0.00 H new ATOM 0 HA ALA A 39 -2.021 2.971 3.649 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -3.022 5.225 3.806 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -4.240 3.989 3.411 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -4.133 4.637 5.065 1.00 0.00 H new ATOM 613 N TYR A 40 -1.782 3.430 6.838 1.00 0.00 N ATOM 614 CA TYR A 40 -0.896 3.858 7.913 1.00 0.00 C ATOM 615 C TYR A 40 0.427 3.099 7.867 1.00 0.00 C ATOM 616 O TYR A 40 1.487 3.689 7.664 1.00 0.00 O ATOM 617 CB TYR A 40 -1.575 3.648 9.266 1.00 0.00 C ATOM 618 CG TYR A 40 -0.705 4.018 10.444 1.00 0.00 C ATOM 619 CD1 TYR A 40 -0.412 5.346 10.725 1.00 0.00 C ATOM 620 CD2 TYR A 40 -0.174 3.038 11.272 1.00 0.00 C ATOM 621 CE1 TYR A 40 0.387 5.688 11.799 1.00 0.00 C ATOM 622 CE2 TYR A 40 0.624 3.372 12.351 1.00 0.00 C ATOM 623 CZ TYR A 40 0.902 4.699 12.609 1.00 0.00 C ATOM 624 OH TYR A 40 1.695 5.037 13.681 1.00 0.00 O ATOM 0 H TYR A 40 -2.569 2.857 7.143 1.00 0.00 H new ATOM 0 HA TYR A 40 -0.684 4.919 7.779 1.00 0.00 H new ATOM 0 HB2 TYR A 40 -2.489 4.241 9.300 1.00 0.00 H new ATOM 0 HB3 TYR A 40 -1.869 2.602 9.357 1.00 0.00 H new ATOM 0 HD1 TYR A 40 -0.815 6.124 10.094 1.00 0.00 H new ATOM 0 HD2 TYR A 40 -0.387 1.999 11.070 1.00 0.00 H new ATOM 0 HE1 TYR A 40 0.607 6.726 12.003 1.00 0.00 H new ATOM 0 HE2 TYR A 40 1.027 2.599 12.988 1.00 0.00 H new ATOM 0 HH TYR A 40 1.975 4.223 14.150 1.00 0.00 H new ATOM 634 N ARG A 41 0.355 1.786 8.062 1.00 0.00 N ATOM 635 CA ARG A 41 1.544 0.942 8.047 1.00 0.00 C ATOM 636 C ARG A 41 2.305 1.073 6.728 1.00 0.00 C ATOM 637 O ARG A 41 3.492 0.759 6.652 1.00 0.00 O ATOM 638 CB ARG A 41 1.155 -0.520 8.279 1.00 0.00 C ATOM 639 CG ARG A 41 0.388 -0.749 9.573 1.00 0.00 C ATOM 640 CD ARG A 41 -0.326 -2.092 9.567 1.00 0.00 C ATOM 641 NE ARG A 41 0.307 -3.053 10.466 1.00 0.00 N ATOM 642 CZ ARG A 41 0.120 -3.072 11.783 1.00 0.00 C ATOM 643 NH1 ARG A 41 -0.679 -2.183 12.360 1.00 0.00 N ATOM 644 NH2 ARG A 41 0.734 -3.984 12.527 1.00 0.00 N ATOM 0 H ARG A 41 -0.516 1.283 8.232 1.00 0.00 H new ATOM 0 HA ARG A 41 2.200 1.275 8.851 1.00 0.00 H new ATOM 0 HB2 ARG A 41 0.548 -0.863 7.441 1.00 0.00 H new ATOM 0 HB3 ARG A 41 2.058 -1.130 8.289 1.00 0.00 H new ATOM 0 HG2 ARG A 41 1.076 -0.705 10.418 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -0.340 0.051 9.712 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -1.366 -1.951 9.862 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -0.333 -2.494 8.554 1.00 0.00 H new ATOM 0 HE ARG A 41 0.930 -3.751 10.060 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -1.154 -1.480 11.793 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -0.818 -2.203 13.370 1.00 0.00 H new ATOM 0 HH21 ARG A 41 1.349 -4.670 12.089 1.00 0.00 H new ATOM 0 HH22 ARG A 41 0.591 -3.999 13.537 1.00 0.00 H new ATOM 658 N LEU A 42 1.611 1.528 5.688 1.00 0.00 N ATOM 659 CA LEU A 42 2.220 1.688 4.372 1.00 0.00 C ATOM 660 C LEU A 42 3.321 2.745 4.388 1.00 0.00 C ATOM 661 O LEU A 42 4.367 2.572 3.763 1.00 0.00 O ATOM 662 CB LEU A 42 1.156 2.061 3.338 1.00 0.00 C ATOM 663 CG LEU A 42 0.425 0.878 2.704 1.00 0.00 C ATOM 664 CD1 LEU A 42 -0.645 1.365 1.740 1.00 0.00 C ATOM 665 CD2 LEU A 42 1.412 -0.034 1.990 1.00 0.00 C ATOM 0 H LEU A 42 0.627 1.792 5.732 1.00 0.00 H new ATOM 0 HA LEU A 42 2.672 0.734 4.099 1.00 0.00 H new ATOM 0 HB2 LEU A 42 0.421 2.710 3.814 1.00 0.00 H new ATOM 0 HB3 LEU A 42 1.629 2.642 2.546 1.00 0.00 H new ATOM 0 HG LEU A 42 -0.062 0.309 3.496 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -1.154 0.508 1.299 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -1.367 1.979 2.278 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -0.182 1.957 0.951 1.00 0.00 H new ATOM 0 HD21 LEU A 42 0.876 -0.872 1.544 1.00 0.00 H new ATOM 0 HD22 LEU A 42 1.925 0.526 1.208 1.00 0.00 H new ATOM 0 HD23 LEU A 42 2.143 -0.411 2.706 1.00 0.00 H new ATOM 677 N GLU A 43 3.082 3.841 5.098 1.00 0.00 N ATOM 678 CA GLU A 43 4.060 4.919 5.181 1.00 0.00 C ATOM 679 C GLU A 43 5.412 4.396 5.664 1.00 0.00 C ATOM 680 O GLU A 43 6.442 4.639 5.040 1.00 0.00 O ATOM 681 CB GLU A 43 3.560 6.017 6.124 1.00 0.00 C ATOM 682 CG GLU A 43 4.298 7.335 5.965 1.00 0.00 C ATOM 683 CD GLU A 43 3.791 8.404 6.913 1.00 0.00 C ATOM 684 OE1 GLU A 43 2.750 9.025 6.608 1.00 0.00 O ATOM 685 OE2 GLU A 43 4.435 8.623 7.960 1.00 0.00 O ATOM 0 H GLU A 43 2.223 4.007 5.623 1.00 0.00 H new ATOM 0 HA GLU A 43 4.188 5.335 4.182 1.00 0.00 H new ATOM 0 HB2 GLU A 43 2.497 6.181 5.946 1.00 0.00 H new ATOM 0 HB3 GLU A 43 3.662 5.675 7.154 1.00 0.00 H new ATOM 0 HG2 GLU A 43 5.362 7.175 6.139 1.00 0.00 H new ATOM 0 HG3 GLU A 43 4.192 7.685 4.938 1.00 0.00 H new ATOM 692 N ILE A 44 5.396 3.684 6.784 1.00 0.00 N ATOM 693 CA ILE A 44 6.613 3.133 7.365 1.00 0.00 C ATOM 694 C ILE A 44 7.342 2.195 6.404 1.00 0.00 C ATOM 695 O ILE A 44 8.558 2.297 6.234 1.00 0.00 O ATOM 696 CB ILE A 44 6.305 2.377 8.666 1.00 0.00 C ATOM 697 CG1 ILE A 44 5.419 3.231 9.572 1.00 0.00 C ATOM 698 CG2 ILE A 44 7.595 1.997 9.378 1.00 0.00 C ATOM 699 CD1 ILE A 44 3.952 2.894 9.469 1.00 0.00 C ATOM 0 H ILE A 44 4.548 3.474 7.310 1.00 0.00 H new ATOM 0 HA ILE A 44 7.264 3.981 7.576 1.00 0.00 H new ATOM 0 HB ILE A 44 5.769 1.460 8.421 1.00 0.00 H new ATOM 0 HG12 ILE A 44 5.741 3.105 10.606 1.00 0.00 H new ATOM 0 HG13 ILE A 44 5.561 4.282 9.320 1.00 0.00 H new ATOM 0 HG21 ILE A 44 7.359 1.462 10.298 1.00 0.00 H new ATOM 0 HG22 ILE A 44 8.194 1.357 8.730 1.00 0.00 H new ATOM 0 HG23 ILE A 44 8.158 2.899 9.617 1.00 0.00 H new ATOM 0 HD11 ILE A 44 3.383 3.538 10.139 1.00 0.00 H new ATOM 0 HD12 ILE A 44 3.615 3.047 8.444 1.00 0.00 H new ATOM 0 HD13 ILE A 44 3.797 1.852 9.750 1.00 0.00 H new ATOM 711 N VAL A 45 6.606 1.274 5.787 1.00 0.00 N ATOM 712 CA VAL A 45 7.207 0.318 4.861 1.00 0.00 C ATOM 713 C VAL A 45 7.798 1.015 3.643 1.00 0.00 C ATOM 714 O VAL A 45 8.878 0.658 3.171 1.00 0.00 O ATOM 715 CB VAL A 45 6.192 -0.734 4.382 1.00 0.00 C ATOM 716 CG1 VAL A 45 5.864 -1.711 5.500 1.00 0.00 C ATOM 717 CG2 VAL A 45 4.932 -0.067 3.860 1.00 0.00 C ATOM 0 H VAL A 45 5.599 1.170 5.910 1.00 0.00 H new ATOM 0 HA VAL A 45 8.002 -0.180 5.416 1.00 0.00 H new ATOM 0 HB VAL A 45 6.642 -1.294 3.562 1.00 0.00 H new ATOM 0 HG11 VAL A 45 5.145 -2.447 5.141 1.00 0.00 H new ATOM 0 HG12 VAL A 45 6.774 -2.219 5.818 1.00 0.00 H new ATOM 0 HG13 VAL A 45 5.438 -1.169 6.344 1.00 0.00 H new ATOM 0 HG21 VAL A 45 4.228 -0.830 3.527 1.00 0.00 H new ATOM 0 HG22 VAL A 45 4.477 0.524 4.655 1.00 0.00 H new ATOM 0 HG23 VAL A 45 5.185 0.584 3.023 1.00 0.00 H new ATOM 727 N THR A 46 7.078 2.005 3.130 1.00 0.00 N ATOM 728 CA THR A 46 7.518 2.750 1.960 1.00 0.00 C ATOM 729 C THR A 46 8.562 3.810 2.319 1.00 0.00 C ATOM 730 O THR A 46 8.953 4.612 1.470 1.00 0.00 O ATOM 731 CB THR A 46 6.313 3.410 1.295 1.00 0.00 C ATOM 732 OG1 THR A 46 5.711 4.351 2.164 1.00 0.00 O ATOM 733 CG2 THR A 46 5.244 2.422 0.876 1.00 0.00 C ATOM 0 H THR A 46 6.182 2.311 3.509 1.00 0.00 H new ATOM 0 HA THR A 46 7.987 2.048 1.270 1.00 0.00 H new ATOM 0 HB THR A 46 6.708 3.895 0.402 1.00 0.00 H new ATOM 0 HG1 THR A 46 5.168 3.880 2.830 1.00 0.00 H new ATOM 0 HG21 THR A 46 4.416 2.957 0.410 1.00 0.00 H new ATOM 0 HG22 THR A 46 5.664 1.712 0.163 1.00 0.00 H new ATOM 0 HG23 THR A 46 4.881 1.885 1.752 1.00 0.00 H new ATOM 741 N ALA A 47 9.012 3.815 3.572 1.00 0.00 N ATOM 742 CA ALA A 47 10.009 4.780 4.022 1.00 0.00 C ATOM 743 C ALA A 47 9.470 6.204 3.948 1.00 0.00 C ATOM 744 O ALA A 47 10.207 7.145 3.649 1.00 0.00 O ATOM 745 CB ALA A 47 11.282 4.653 3.197 1.00 0.00 C ATOM 0 H ALA A 47 8.702 3.162 4.292 1.00 0.00 H new ATOM 0 HA ALA A 47 10.242 4.561 5.064 1.00 0.00 H new ATOM 0 HB1 ALA A 47 12.016 5.380 3.546 1.00 0.00 H new ATOM 0 HB2 ALA A 47 11.688 3.647 3.306 1.00 0.00 H new ATOM 0 HB3 ALA A 47 11.056 4.841 2.147 1.00 0.00 H new ATOM 751 N GLY A 48 8.179 6.356 4.223 1.00 0.00 N ATOM 752 CA GLY A 48 7.563 7.669 4.184 1.00 0.00 C ATOM 753 C GLY A 48 7.300 8.147 2.770 1.00 0.00 C ATOM 754 O GLY A 48 7.248 9.351 2.515 1.00 0.00 O ATOM 0 H GLY A 48 7.549 5.594 4.472 1.00 0.00 H new ATOM 0 HA2 GLY A 48 6.623 7.642 4.735 1.00 0.00 H new ATOM 0 HA3 GLY A 48 8.210 8.385 4.691 1.00 0.00 H new ATOM 758 N ALA A 49 7.130 7.205 1.847 1.00 0.00 N ATOM 759 CA ALA A 49 6.868 7.542 0.453 1.00 0.00 C ATOM 760 C ALA A 49 5.581 8.348 0.320 1.00 0.00 C ATOM 761 O ALA A 49 5.583 9.460 -0.210 1.00 0.00 O ATOM 762 CB ALA A 49 6.792 6.278 -0.389 1.00 0.00 C ATOM 0 H ALA A 49 7.169 6.204 2.039 1.00 0.00 H new ATOM 0 HA ALA A 49 7.691 8.157 0.090 1.00 0.00 H new ATOM 0 HB1 ALA A 49 6.596 6.544 -1.428 1.00 0.00 H new ATOM 0 HB2 ALA A 49 7.738 5.740 -0.324 1.00 0.00 H new ATOM 0 HB3 ALA A 49 5.987 5.642 -0.019 1.00 0.00 H new ATOM 768 N LEU A 50 4.482 7.784 0.809 1.00 0.00 N ATOM 769 CA LEU A 50 3.187 8.452 0.752 1.00 0.00 C ATOM 770 C LEU A 50 2.876 9.134 2.079 1.00 0.00 C ATOM 771 O LEU A 50 3.236 8.633 3.145 1.00 0.00 O ATOM 772 CB LEU A 50 2.085 7.447 0.406 1.00 0.00 C ATOM 773 CG LEU A 50 2.107 6.933 -1.037 1.00 0.00 C ATOM 774 CD1 LEU A 50 1.831 5.438 -1.076 1.00 0.00 C ATOM 775 CD2 LEU A 50 1.093 7.686 -1.887 1.00 0.00 C ATOM 0 H LEU A 50 4.462 6.864 1.250 1.00 0.00 H new ATOM 0 HA LEU A 50 3.228 9.213 -0.028 1.00 0.00 H new ATOM 0 HB2 LEU A 50 2.167 6.595 1.081 1.00 0.00 H new ATOM 0 HB3 LEU A 50 1.118 7.912 0.595 1.00 0.00 H new ATOM 0 HG LEU A 50 3.100 7.109 -1.450 1.00 0.00 H new ATOM 0 HD11 LEU A 50 1.851 5.091 -2.109 1.00 0.00 H new ATOM 0 HD12 LEU A 50 2.594 4.912 -0.502 1.00 0.00 H new ATOM 0 HD13 LEU A 50 0.850 5.238 -0.645 1.00 0.00 H new ATOM 0 HD21 LEU A 50 1.122 7.308 -2.909 1.00 0.00 H new ATOM 0 HD22 LEU A 50 0.094 7.541 -1.475 1.00 0.00 H new ATOM 0 HD23 LEU A 50 1.335 8.749 -1.886 1.00 0.00 H new ATOM 787 N LYS A 51 2.209 10.283 2.011 1.00 0.00 N ATOM 788 CA LYS A 51 1.859 11.032 3.212 1.00 0.00 C ATOM 789 C LYS A 51 0.417 10.760 3.632 1.00 0.00 C ATOM 790 O LYS A 51 -0.526 11.149 2.943 1.00 0.00 O ATOM 791 CB LYS A 51 2.058 12.531 2.980 1.00 0.00 C ATOM 792 CG LYS A 51 1.146 13.108 1.910 1.00 0.00 C ATOM 793 CD LYS A 51 1.845 14.194 1.110 1.00 0.00 C ATOM 794 CE LYS A 51 1.461 15.581 1.599 1.00 0.00 C ATOM 795 NZ LYS A 51 2.057 15.885 2.929 1.00 0.00 N ATOM 0 H LYS A 51 1.901 10.714 1.139 1.00 0.00 H new ATOM 0 HA LYS A 51 2.518 10.702 4.015 1.00 0.00 H new ATOM 0 HB2 LYS A 51 1.886 13.061 3.917 1.00 0.00 H new ATOM 0 HB3 LYS A 51 3.095 12.712 2.698 1.00 0.00 H new ATOM 0 HG2 LYS A 51 0.821 12.312 1.239 1.00 0.00 H new ATOM 0 HG3 LYS A 51 0.250 13.518 2.376 1.00 0.00 H new ATOM 0 HD2 LYS A 51 2.925 14.066 1.187 1.00 0.00 H new ATOM 0 HD3 LYS A 51 1.586 14.094 0.056 1.00 0.00 H new ATOM 0 HE2 LYS A 51 1.791 16.326 0.875 1.00 0.00 H new ATOM 0 HE3 LYS A 51 0.375 15.656 1.662 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 1.785 16.846 3.220 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 1.709 15.200 3.630 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 3.093 15.822 2.868 1.00 0.00 H new ATOM 809 N TYR A 52 0.256 10.094 4.771 1.00 0.00 N ATOM 810 CA TYR A 52 -1.068 9.771 5.289 1.00 0.00 C ATOM 811 C TYR A 52 -1.806 11.034 5.722 1.00 0.00 C ATOM 812 O TYR A 52 -1.255 11.874 6.435 1.00 0.00 O ATOM 813 CB TYR A 52 -0.950 8.808 6.472 1.00 0.00 C ATOM 814 CG TYR A 52 -2.236 8.083 6.810 1.00 0.00 C ATOM 815 CD1 TYR A 52 -3.375 8.781 7.194 1.00 0.00 C ATOM 816 CD2 TYR A 52 -2.305 6.698 6.753 1.00 0.00 C ATOM 817 CE1 TYR A 52 -4.544 8.118 7.512 1.00 0.00 C ATOM 818 CE2 TYR A 52 -3.473 6.028 7.068 1.00 0.00 C ATOM 819 CZ TYR A 52 -4.588 6.742 7.447 1.00 0.00 C ATOM 820 OH TYR A 52 -5.749 6.078 7.765 1.00 0.00 O ATOM 0 H TYR A 52 1.027 9.767 5.353 1.00 0.00 H new ATOM 0 HA TYR A 52 -1.638 9.294 4.492 1.00 0.00 H new ATOM 0 HB2 TYR A 52 -0.177 8.071 6.251 1.00 0.00 H new ATOM 0 HB3 TYR A 52 -0.618 9.365 7.348 1.00 0.00 H new ATOM 0 HD1 TYR A 52 -3.345 9.859 7.245 1.00 0.00 H new ATOM 0 HD2 TYR A 52 -1.432 6.134 6.458 1.00 0.00 H new ATOM 0 HE1 TYR A 52 -5.420 8.675 7.810 1.00 0.00 H new ATOM 0 HE2 TYR A 52 -3.511 4.950 7.017 1.00 0.00 H new ATOM 0 HH TYR A 52 -6.390 6.169 7.029 1.00 0.00 H new ATOM 830 N GLN A 53 -3.056 11.159 5.293 1.00 0.00 N ATOM 831 CA GLN A 53 -3.874 12.314 5.640 1.00 0.00 C ATOM 832 C GLN A 53 -5.093 11.880 6.447 1.00 0.00 C ATOM 833 O GLN A 53 -5.658 10.817 6.204 1.00 0.00 O ATOM 834 CB GLN A 53 -4.318 13.053 4.376 1.00 0.00 C ATOM 835 CG GLN A 53 -3.505 14.305 4.087 1.00 0.00 C ATOM 836 CD GLN A 53 -3.397 14.598 2.604 1.00 0.00 C ATOM 837 OE1 GLN A 53 -4.013 13.924 1.779 1.00 0.00 O ATOM 838 NE2 GLN A 53 -2.611 15.611 2.256 1.00 0.00 N ATOM 0 H GLN A 53 -3.526 10.473 4.703 1.00 0.00 H new ATOM 0 HA GLN A 53 -3.273 12.990 6.249 1.00 0.00 H new ATOM 0 HB2 GLN A 53 -4.244 12.377 3.524 1.00 0.00 H new ATOM 0 HB3 GLN A 53 -5.368 13.327 4.475 1.00 0.00 H new ATOM 0 HG2 GLN A 53 -3.964 15.156 4.590 1.00 0.00 H new ATOM 0 HG3 GLN A 53 -2.505 14.189 4.505 1.00 0.00 H new ATOM 0 HE21 GLN A 53 -2.118 16.144 2.973 1.00 0.00 H new ATOM 0 HE22 GLN A 53 -2.500 15.856 1.272 1.00 0.00 H new ATOM 847 N GLU A 54 -5.493 12.703 7.410 1.00 0.00 N ATOM 848 CA GLU A 54 -6.647 12.391 8.248 1.00 0.00 C ATOM 849 C GLU A 54 -7.938 12.944 7.648 1.00 0.00 C ATOM 850 O GLU A 54 -8.815 13.418 8.369 1.00 0.00 O ATOM 851 CB GLU A 54 -6.440 12.950 9.658 1.00 0.00 C ATOM 852 CG GLU A 54 -5.935 11.918 10.653 1.00 0.00 C ATOM 853 CD GLU A 54 -5.951 12.429 12.081 1.00 0.00 C ATOM 854 OE1 GLU A 54 -7.011 12.921 12.524 1.00 0.00 O ATOM 855 OE2 GLU A 54 -4.903 12.338 12.756 1.00 0.00 O ATOM 0 H GLU A 54 -5.038 13.589 7.630 1.00 0.00 H new ATOM 0 HA GLU A 54 -6.740 11.306 8.301 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -5.730 13.776 9.612 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -7.383 13.360 10.019 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -6.551 11.021 10.585 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -4.919 11.628 10.386 1.00 0.00 H new ATOM 862 N ASN A 55 -8.054 12.880 6.324 1.00 0.00 N ATOM 863 CA ASN A 55 -9.243 13.374 5.640 1.00 0.00 C ATOM 864 C ASN A 55 -10.280 12.274 5.491 1.00 0.00 C ATOM 865 O ASN A 55 -11.270 12.241 6.223 1.00 0.00 O ATOM 866 CB ASN A 55 -8.871 13.940 4.266 1.00 0.00 C ATOM 867 CG ASN A 55 -9.302 15.385 4.101 1.00 0.00 C ATOM 868 OD1 ASN A 55 -10.050 15.919 4.917 1.00 0.00 O ATOM 869 ND2 ASN A 55 -8.826 16.025 3.038 1.00 0.00 N ATOM 0 H ASN A 55 -7.341 12.492 5.706 1.00 0.00 H new ATOM 0 HA ASN A 55 -9.675 14.171 6.245 1.00 0.00 H new ATOM 0 HB2 ASN A 55 -7.793 13.867 4.126 1.00 0.00 H new ATOM 0 HB3 ASN A 55 -9.336 13.334 3.488 1.00 0.00 H new ATOM 0 HD21 ASN A 55 -9.079 16.999 2.874 1.00 0.00 H new ATOM 0 HD22 ASN A 55 -8.208 15.542 2.386 1.00 0.00 H new ATOM 876 N ALA A 56 -10.060 11.373 4.540 1.00 0.00 N ATOM 877 CA ALA A 56 -10.980 10.272 4.297 1.00 0.00 C ATOM 878 C ALA A 56 -10.930 9.240 5.421 1.00 0.00 C ATOM 879 O ALA A 56 -11.800 8.372 5.521 1.00 0.00 O ATOM 880 CB ALA A 56 -10.680 9.612 2.960 1.00 0.00 C ATOM 0 H ALA A 56 -9.248 11.385 3.923 1.00 0.00 H new ATOM 0 HA ALA A 56 -11.988 10.685 4.269 1.00 0.00 H new ATOM 0 HB1 ALA A 56 -11.378 8.791 2.795 1.00 0.00 H new ATOM 0 HB2 ALA A 56 -10.787 10.345 2.160 1.00 0.00 H new ATOM 0 HB3 ALA A 56 -9.660 9.226 2.965 1.00 0.00 H new ATOM 886 N TYR A 57 -9.911 9.339 6.265 1.00 0.00 N ATOM 887 CA TYR A 57 -9.748 8.416 7.380 1.00 0.00 C ATOM 888 C TYR A 57 -10.270 9.021 8.676 1.00 0.00 C ATOM 889 O TYR A 57 -9.827 8.667 9.766 1.00 0.00 O ATOM 890 CB TYR A 57 -8.274 8.047 7.539 1.00 0.00 C ATOM 891 CG TYR A 57 -7.702 7.316 6.346 1.00 0.00 C ATOM 892 CD1 TYR A 57 -8.096 6.018 6.049 1.00 0.00 C ATOM 893 CD2 TYR A 57 -6.769 7.925 5.518 1.00 0.00 C ATOM 894 CE1 TYR A 57 -7.575 5.347 4.960 1.00 0.00 C ATOM 895 CE2 TYR A 57 -6.244 7.261 4.425 1.00 0.00 C ATOM 896 CZ TYR A 57 -6.649 5.972 4.151 1.00 0.00 C ATOM 897 OH TYR A 57 -6.129 5.307 3.065 1.00 0.00 O ATOM 0 H TYR A 57 -9.184 10.051 6.198 1.00 0.00 H new ATOM 0 HA TYR A 57 -10.328 7.519 7.164 1.00 0.00 H new ATOM 0 HB2 TYR A 57 -7.697 8.956 7.709 1.00 0.00 H new ATOM 0 HB3 TYR A 57 -8.157 7.425 8.426 1.00 0.00 H new ATOM 0 HD1 TYR A 57 -8.821 5.525 6.680 1.00 0.00 H new ATOM 0 HD2 TYR A 57 -6.448 8.934 5.731 1.00 0.00 H new ATOM 0 HE1 TYR A 57 -7.891 4.337 4.743 1.00 0.00 H new ATOM 0 HE2 TYR A 57 -5.520 7.749 3.789 1.00 0.00 H new ATOM 0 HH TYR A 57 -6.679 4.519 2.870 1.00 0.00 H new ATOM 907 N ARG A 58 -11.230 9.935 8.552 1.00 0.00 N ATOM 908 CA ARG A 58 -11.820 10.589 9.714 1.00 0.00 C ATOM 909 C ARG A 58 -13.130 9.923 10.102 1.00 0.00 C ATOM 910 O ARG A 58 -14.210 10.409 9.764 1.00 0.00 O ATOM 911 CB ARG A 58 -12.040 12.077 9.428 1.00 0.00 C ATOM 912 CG ARG A 58 -11.470 12.992 10.504 1.00 0.00 C ATOM 913 CD ARG A 58 -12.500 14.010 10.971 1.00 0.00 C ATOM 914 NE ARG A 58 -11.970 14.894 12.004 1.00 0.00 N ATOM 915 CZ ARG A 58 -12.560 16.022 12.395 1.00 0.00 C ATOM 916 NH1 ARG A 58 -13.700 16.405 11.841 1.00 0.00 N ATOM 917 NH2 ARG A 58 -12.000 16.767 13.342 1.00 0.00 N ATOM 0 H ARG A 58 -11.615 10.238 7.657 1.00 0.00 H new ATOM 0 HA ARG A 58 -11.129 10.491 10.551 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -11.583 12.326 8.470 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -13.109 12.266 9.330 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -11.136 12.394 11.352 1.00 0.00 H new ATOM 0 HG3 ARG A 58 -10.594 13.511 10.115 1.00 0.00 H new ATOM 0 HD2 ARG A 58 -12.832 14.605 10.120 1.00 0.00 H new ATOM 0 HD3 ARG A 58 -13.376 13.488 11.356 1.00 0.00 H new ATOM 0 HE ARG A 58 -11.093 14.632 12.454 1.00 0.00 H new ATOM 0 HH11 ARG A 58 -14.129 15.835 11.112 1.00 0.00 H new ATOM 0 HH12 ARG A 58 -14.149 17.270 12.143 1.00 0.00 H new ATOM 0 HH21 ARG A 58 -11.120 16.474 13.768 1.00 0.00 H new ATOM 0 HH22 ARG A 58 -12.450 17.631 13.643 1.00 0.00 H new