USER MOD reduce.3.24.130724 H: found=0, std=0, add=338, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 338 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 Single : A 1 LYS N :NH3+ -135:sc= -2.25! (180deg=-5.23!) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 THR OG1 : rot 147:sc= -1.65! USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 11 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot -50:sc= 0.00181 USER MOD Single : A 23 TYR OH : rot 180:sc= -1.95 USER MOD Single : A 25 ASN : amide:sc= -11.8! C(o=-12!,f=-21!) USER MOD Single : A 28 MET CE :methyl 168:sc= 0 (180deg=-0.266) USER MOD Single : A 33 SER OG : rot 180:sc= -3.3! USER MOD Single : A 36 SER OG : rot 180:sc= -0.0896 USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 HIS : no HD1:sc= -15.1! C(o=-15!,f=-13!) USER MOD Single : A 45 LYS NZ :NH3+ 152:sc= -0.236 (180deg=-1.09!) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -10.159 6.857 -10.956 1.00 0.00 N ATOM 2 CA LYS A 1 -9.073 7.873 -10.979 1.00 0.00 C ATOM 3 C LYS A 1 -8.454 8.048 -9.595 1.00 0.00 C ATOM 4 O LYS A 1 -7.237 7.972 -9.432 1.00 0.00 O ATOM 5 CB LYS A 1 -9.660 9.199 -11.467 1.00 0.00 C ATOM 6 CG LYS A 1 -8.952 9.768 -12.686 1.00 0.00 C ATOM 7 CD LYS A 1 -8.081 10.957 -12.318 1.00 0.00 C ATOM 8 CE LYS A 1 -8.899 12.233 -12.198 1.00 0.00 C ATOM 9 NZ LYS A 1 -8.310 13.178 -11.211 1.00 0.00 N ATOM 0 H1 LYS A 1 -10.057 6.221 -11.772 1.00 0.00 H new ATOM 0 H2 LYS A 1 -10.099 6.305 -10.077 1.00 0.00 H new ATOM 0 H3 LYS A 1 -11.082 7.334 -11.003 1.00 0.00 H new ATOM 0 HA LYS A 1 -8.283 7.540 -11.652 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -10.714 9.054 -11.704 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -9.613 9.927 -10.657 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -8.338 8.994 -13.146 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -9.690 10.072 -13.428 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -7.574 10.759 -11.374 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -7.307 11.090 -13.074 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -8.961 12.718 -13.172 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -9.918 11.985 -11.900 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -8.897 14.035 -11.158 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -8.274 12.725 -10.276 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -7.347 13.435 -11.508 1.00 0.00 H new ATOM 25 N PRO A 2 -9.296 8.289 -8.579 1.00 0.00 N ATOM 26 CA PRO A 2 -8.842 8.481 -7.197 1.00 0.00 C ATOM 27 C PRO A 2 -8.009 7.309 -6.688 1.00 0.00 C ATOM 28 O PRO A 2 -7.572 6.459 -7.464 1.00 0.00 O ATOM 29 CB PRO A 2 -10.145 8.593 -6.401 1.00 0.00 C ATOM 30 CG PRO A 2 -11.166 9.023 -7.398 1.00 0.00 C ATOM 31 CD PRO A 2 -10.760 8.396 -8.700 1.00 0.00 C ATOM 0 HA PRO A 2 -8.194 9.352 -7.104 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -10.414 7.640 -5.946 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -10.053 9.317 -5.592 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -12.163 8.697 -7.102 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -11.198 10.109 -7.481 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -11.225 7.420 -8.839 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -11.050 9.012 -9.551 1.00 0.00 H new ATOM 39 N ASP A 3 -7.794 7.275 -5.377 1.00 0.00 N ATOM 40 CA ASP A 3 -7.012 6.212 -4.754 1.00 0.00 C ATOM 41 C ASP A 3 -7.517 5.931 -3.341 1.00 0.00 C ATOM 42 O ASP A 3 -7.531 6.819 -2.489 1.00 0.00 O ATOM 43 CB ASP A 3 -5.533 6.599 -4.717 1.00 0.00 C ATOM 44 CG ASP A 3 -5.319 8.017 -4.224 1.00 0.00 C ATOM 45 OD1 ASP A 3 -6.117 8.902 -4.598 1.00 0.00 O ATOM 46 OD2 ASP A 3 -4.353 8.242 -3.465 1.00 0.00 O ATOM 0 H ASP A 3 -8.151 7.973 -4.724 1.00 0.00 H new ATOM 0 HA ASP A 3 -7.126 5.305 -5.348 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -4.995 5.907 -4.069 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -5.108 6.496 -5.716 1.00 0.00 H new ATOM 51 N ALA A 4 -7.938 4.694 -3.102 1.00 0.00 N ATOM 52 CA ALA A 4 -8.450 4.299 -1.802 1.00 0.00 C ATOM 53 C ALA A 4 -8.714 2.799 -1.757 1.00 0.00 C ATOM 54 O ALA A 4 -8.137 2.081 -0.939 1.00 0.00 O ATOM 55 CB ALA A 4 -9.718 5.069 -1.492 1.00 0.00 C ATOM 0 H ALA A 4 -7.933 3.947 -3.797 1.00 0.00 H new ATOM 0 HA ALA A 4 -7.699 4.532 -1.047 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -10.097 4.768 -0.515 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -9.502 6.137 -1.484 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -10.468 4.856 -2.254 1.00 0.00 H new ATOM 61 N PRO A 5 -9.591 2.304 -2.645 1.00 0.00 N ATOM 62 CA PRO A 5 -9.929 0.885 -2.710 1.00 0.00 C ATOM 63 C PRO A 5 -8.696 -0.001 -2.597 1.00 0.00 C ATOM 64 O PRO A 5 -7.666 0.267 -3.214 1.00 0.00 O ATOM 65 CB PRO A 5 -10.571 0.745 -4.090 1.00 0.00 C ATOM 66 CG PRO A 5 -11.186 2.077 -4.354 1.00 0.00 C ATOM 67 CD PRO A 5 -10.318 3.094 -3.657 1.00 0.00 C ATOM 0 HA PRO A 5 -10.578 0.574 -1.891 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -9.830 0.493 -4.849 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -11.320 -0.047 -4.101 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -11.235 2.277 -5.424 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -12.208 2.115 -3.976 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -9.633 3.579 -4.353 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -10.915 3.881 -3.196 1.00 0.00 H new ATOM 75 N CYS A 6 -8.809 -1.053 -1.795 1.00 0.00 N ATOM 76 CA CYS A 6 -7.703 -1.977 -1.586 1.00 0.00 C ATOM 77 C CYS A 6 -8.168 -3.423 -1.707 1.00 0.00 C ATOM 78 O CYS A 6 -8.399 -4.093 -0.700 1.00 0.00 O ATOM 79 CB CYS A 6 -7.091 -1.745 -0.204 1.00 0.00 C ATOM 80 SG CYS A 6 -8.314 -1.715 1.146 1.00 0.00 S ATOM 0 H CYS A 6 -9.657 -1.287 -1.278 1.00 0.00 H new ATOM 0 HA CYS A 6 -6.953 -1.793 -2.355 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -6.362 -2.530 -0.004 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -6.548 -0.800 -0.211 1.00 0.00 H new ATOM 85 N ILE A 7 -8.310 -3.901 -2.938 1.00 0.00 N ATOM 86 CA ILE A 7 -8.752 -5.268 -3.166 1.00 0.00 C ATOM 87 C ILE A 7 -7.904 -5.980 -4.212 1.00 0.00 C ATOM 88 O ILE A 7 -8.432 -6.550 -5.165 1.00 0.00 O ATOM 89 CB ILE A 7 -10.212 -5.321 -3.624 1.00 0.00 C ATOM 90 CG1 ILE A 7 -11.122 -4.643 -2.597 1.00 0.00 C ATOM 91 CG2 ILE A 7 -10.622 -6.769 -3.847 1.00 0.00 C ATOM 92 CD1 ILE A 7 -11.319 -3.163 -2.845 1.00 0.00 C ATOM 0 H ILE A 7 -8.127 -3.365 -3.786 1.00 0.00 H new ATOM 0 HA ILE A 7 -8.644 -5.774 -2.207 1.00 0.00 H new ATOM 0 HB ILE A 7 -10.314 -4.780 -4.564 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -12.094 -5.136 -2.604 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -10.700 -4.783 -1.602 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -11.661 -6.807 -4.173 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -9.985 -7.214 -4.612 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -10.513 -7.325 -2.916 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -11.975 -2.750 -2.079 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -10.354 -2.657 -2.809 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -11.770 -3.015 -3.826 1.00 0.00 H new ATOM 104 N CYS A 8 -6.595 -5.963 -4.025 1.00 0.00 N ATOM 105 CA CYS A 8 -5.694 -6.628 -4.949 1.00 0.00 C ATOM 106 C CYS A 8 -5.581 -8.096 -4.583 1.00 0.00 C ATOM 107 O CYS A 8 -5.437 -8.964 -5.444 1.00 0.00 O ATOM 108 CB CYS A 8 -4.317 -5.980 -4.896 1.00 0.00 C ATOM 109 SG CYS A 8 -4.229 -4.377 -5.747 1.00 0.00 S ATOM 0 H CYS A 8 -6.134 -5.497 -3.244 1.00 0.00 H new ATOM 0 HA CYS A 8 -6.091 -6.535 -5.960 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -4.029 -5.844 -3.853 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.589 -6.658 -5.341 1.00 0.00 H new ATOM 114 N THR A 9 -5.648 -8.351 -3.288 1.00 0.00 N ATOM 115 CA THR A 9 -5.555 -9.698 -2.760 1.00 0.00 C ATOM 116 C THR A 9 -5.874 -9.726 -1.278 1.00 0.00 C ATOM 117 O THR A 9 -5.383 -8.897 -0.510 1.00 0.00 O ATOM 118 CB THR A 9 -4.155 -10.257 -2.979 1.00 0.00 C ATOM 119 OG1 THR A 9 -3.992 -11.482 -2.288 1.00 0.00 O ATOM 120 CG2 THR A 9 -3.056 -9.322 -2.522 1.00 0.00 C ATOM 0 H THR A 9 -5.768 -7.631 -2.576 1.00 0.00 H new ATOM 0 HA THR A 9 -6.283 -10.312 -3.290 1.00 0.00 H new ATOM 0 HB THR A 9 -4.065 -10.395 -4.057 1.00 0.00 H new ATOM 0 HG1 THR A 9 -3.391 -12.067 -2.796 1.00 0.00 H new ATOM 0 HG21 THR A 9 -2.086 -9.783 -2.707 1.00 0.00 H new ATOM 0 HG22 THR A 9 -3.124 -8.384 -3.073 1.00 0.00 H new ATOM 0 HG23 THR A 9 -3.166 -9.125 -1.456 1.00 0.00 H new ATOM 128 N MET A 10 -6.661 -10.706 -0.871 1.00 0.00 N ATOM 129 CA MET A 10 -6.998 -10.864 0.530 1.00 0.00 C ATOM 130 C MET A 10 -6.019 -11.839 1.161 1.00 0.00 C ATOM 131 O MET A 10 -6.325 -12.492 2.158 1.00 0.00 O ATOM 132 CB MET A 10 -8.434 -11.372 0.694 1.00 0.00 C ATOM 133 CG MET A 10 -9.456 -10.258 0.852 1.00 0.00 C ATOM 134 SD MET A 10 -10.905 -10.773 1.793 1.00 0.00 S ATOM 135 CE MET A 10 -11.252 -9.283 2.723 1.00 0.00 C ATOM 0 H MET A 10 -7.077 -11.402 -1.490 1.00 0.00 H new ATOM 0 HA MET A 10 -6.930 -9.896 1.027 1.00 0.00 H new ATOM 0 HB2 MET A 10 -8.698 -11.977 -0.173 1.00 0.00 H new ATOM 0 HB3 MET A 10 -8.483 -12.025 1.565 1.00 0.00 H new ATOM 0 HG2 MET A 10 -8.988 -9.409 1.349 1.00 0.00 H new ATOM 0 HG3 MET A 10 -9.771 -9.916 -0.134 1.00 0.00 H new ATOM 0 HE1 MET A 10 -12.125 -9.444 3.355 1.00 0.00 H new ATOM 0 HE2 MET A 10 -10.393 -9.035 3.347 1.00 0.00 H new ATOM 0 HE3 MET A 10 -11.449 -8.462 2.034 1.00 0.00 H new ATOM 145 N GLN A 11 -4.834 -11.939 0.555 1.00 0.00 N ATOM 146 CA GLN A 11 -3.807 -12.845 1.044 1.00 0.00 C ATOM 147 C GLN A 11 -2.815 -12.123 1.952 1.00 0.00 C ATOM 148 O GLN A 11 -3.096 -11.893 3.129 1.00 0.00 O ATOM 149 CB GLN A 11 -3.076 -13.491 -0.132 1.00 0.00 C ATOM 150 CG GLN A 11 -3.709 -14.786 -0.611 1.00 0.00 C ATOM 151 CD GLN A 11 -2.724 -15.938 -0.636 1.00 0.00 C ATOM 152 OE1 GLN A 11 -2.742 -16.803 0.239 1.00 0.00 O ATOM 153 NE2 GLN A 11 -1.856 -15.953 -1.641 1.00 0.00 N ATOM 0 H GLN A 11 -4.568 -11.404 -0.271 1.00 0.00 H new ATOM 0 HA GLN A 11 -4.294 -13.622 1.634 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -3.045 -12.784 -0.961 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -2.044 -13.688 0.158 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -4.545 -15.041 0.040 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -4.117 -14.639 -1.611 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -1.878 -15.215 -2.345 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -1.168 -16.703 -1.709 1.00 0.00 H new ATOM 162 N TYR A 12 -1.650 -11.774 1.411 1.00 0.00 N ATOM 163 CA TYR A 12 -0.631 -11.091 2.193 1.00 0.00 C ATOM 164 C TYR A 12 0.609 -10.813 1.350 1.00 0.00 C ATOM 165 O TYR A 12 1.628 -11.489 1.492 1.00 0.00 O ATOM 166 CB TYR A 12 -0.256 -11.943 3.411 1.00 0.00 C ATOM 167 CG TYR A 12 0.402 -11.175 4.538 1.00 0.00 C ATOM 168 CD1 TYR A 12 0.160 -9.819 4.730 1.00 0.00 C ATOM 169 CD2 TYR A 12 1.266 -11.814 5.420 1.00 0.00 C ATOM 170 CE1 TYR A 12 0.761 -9.125 5.764 1.00 0.00 C ATOM 171 CE2 TYR A 12 1.869 -11.128 6.455 1.00 0.00 C ATOM 172 CZ TYR A 12 1.614 -9.785 6.623 1.00 0.00 C ATOM 173 OH TYR A 12 2.215 -9.098 7.652 1.00 0.00 O ATOM 0 H TYR A 12 -1.392 -11.953 0.440 1.00 0.00 H new ATOM 0 HA TYR A 12 -1.036 -10.136 2.528 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -1.157 -12.423 3.793 1.00 0.00 H new ATOM 0 HB3 TYR A 12 0.417 -12.738 3.089 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -0.509 -9.299 4.060 1.00 0.00 H new ATOM 0 HD2 TYR A 12 1.469 -12.867 5.293 1.00 0.00 H new ATOM 0 HE1 TYR A 12 0.563 -8.072 5.898 1.00 0.00 H new ATOM 0 HE2 TYR A 12 2.538 -11.642 7.130 1.00 0.00 H new ATOM 0 HH TYR A 12 2.784 -9.709 8.165 1.00 0.00 H new ATOM 183 N ASP A 13 0.530 -9.802 0.490 1.00 0.00 N ATOM 184 CA ASP A 13 1.660 -9.426 -0.345 1.00 0.00 C ATOM 185 C ASP A 13 2.235 -8.122 0.173 1.00 0.00 C ATOM 186 O ASP A 13 2.096 -7.071 -0.454 1.00 0.00 O ATOM 187 CB ASP A 13 1.236 -9.276 -1.808 1.00 0.00 C ATOM 188 CG ASP A 13 2.052 -10.153 -2.737 1.00 0.00 C ATOM 189 OD1 ASP A 13 3.292 -10.191 -2.581 1.00 0.00 O ATOM 190 OD2 ASP A 13 1.454 -10.801 -3.621 1.00 0.00 O ATOM 0 H ASP A 13 -0.304 -9.231 0.355 1.00 0.00 H new ATOM 0 HA ASP A 13 2.416 -10.210 -0.300 1.00 0.00 H new ATOM 0 HB2 ASP A 13 0.181 -9.530 -1.906 1.00 0.00 H new ATOM 0 HB3 ASP A 13 1.342 -8.234 -2.110 1.00 0.00 H new ATOM 195 N PRO A 14 2.868 -8.175 1.350 1.00 0.00 N ATOM 196 CA PRO A 14 3.446 -6.999 1.989 1.00 0.00 C ATOM 197 C PRO A 14 4.451 -6.278 1.100 1.00 0.00 C ATOM 198 O PRO A 14 5.592 -6.713 0.948 1.00 0.00 O ATOM 199 CB PRO A 14 4.123 -7.550 3.246 1.00 0.00 C ATOM 200 CG PRO A 14 4.227 -9.020 3.023 1.00 0.00 C ATOM 201 CD PRO A 14 3.055 -9.384 2.161 1.00 0.00 C ATOM 0 HA PRO A 14 2.684 -6.250 2.206 1.00 0.00 H new ATOM 0 HB2 PRO A 14 5.107 -7.103 3.391 1.00 0.00 H new ATOM 0 HB3 PRO A 14 3.537 -7.328 4.138 1.00 0.00 H new ATOM 0 HG2 PRO A 14 5.167 -9.276 2.534 1.00 0.00 H new ATOM 0 HG3 PRO A 14 4.201 -9.562 3.968 1.00 0.00 H new ATOM 0 HD2 PRO A 14 3.261 -10.258 1.544 1.00 0.00 H new ATOM 0 HD3 PRO A 14 2.171 -9.615 2.755 1.00 0.00 H new ATOM 209 N VAL A 15 4.008 -5.171 0.519 1.00 0.00 N ATOM 210 CA VAL A 15 4.834 -4.368 -0.352 1.00 0.00 C ATOM 211 C VAL A 15 5.244 -3.088 0.339 1.00 0.00 C ATOM 212 O VAL A 15 4.428 -2.400 0.953 1.00 0.00 O ATOM 213 CB VAL A 15 4.087 -4.028 -1.648 1.00 0.00 C ATOM 214 CG1 VAL A 15 3.736 -5.292 -2.416 1.00 0.00 C ATOM 215 CG2 VAL A 15 2.837 -3.214 -1.349 1.00 0.00 C ATOM 0 H VAL A 15 3.062 -4.810 0.643 1.00 0.00 H new ATOM 0 HA VAL A 15 5.724 -4.948 -0.596 1.00 0.00 H new ATOM 0 HB VAL A 15 4.746 -3.425 -2.272 1.00 0.00 H new ATOM 0 HG11 VAL A 15 3.207 -5.027 -3.331 1.00 0.00 H new ATOM 0 HG12 VAL A 15 4.650 -5.830 -2.668 1.00 0.00 H new ATOM 0 HG13 VAL A 15 3.099 -5.927 -1.800 1.00 0.00 H new ATOM 0 HG21 VAL A 15 2.322 -2.983 -2.281 1.00 0.00 H new ATOM 0 HG22 VAL A 15 2.175 -3.788 -0.701 1.00 0.00 H new ATOM 0 HG23 VAL A 15 3.118 -2.286 -0.850 1.00 0.00 H new ATOM 225 N CYS A 16 6.516 -2.783 0.225 1.00 0.00 N ATOM 226 CA CYS A 16 7.077 -1.595 0.821 1.00 0.00 C ATOM 227 C CYS A 16 6.754 -0.368 -0.011 1.00 0.00 C ATOM 228 O CYS A 16 7.117 -0.285 -1.183 1.00 0.00 O ATOM 229 CB CYS A 16 8.578 -1.765 0.975 1.00 0.00 C ATOM 230 SG CYS A 16 9.178 -1.555 2.680 1.00 0.00 S ATOM 0 H CYS A 16 7.191 -3.353 -0.285 1.00 0.00 H new ATOM 0 HA CYS A 16 6.634 -1.450 1.806 1.00 0.00 H new ATOM 0 HB2 CYS A 16 8.859 -2.757 0.622 1.00 0.00 H new ATOM 0 HB3 CYS A 16 9.082 -1.044 0.332 1.00 0.00 H new ATOM 235 N GLY A 17 6.056 0.583 0.605 1.00 0.00 N ATOM 236 CA GLY A 17 5.687 1.784 -0.095 1.00 0.00 C ATOM 237 C GLY A 17 6.503 2.974 0.336 1.00 0.00 C ATOM 238 O GLY A 17 6.820 3.138 1.533 1.00 0.00 O ATOM 0 H GLY A 17 5.744 0.536 1.575 1.00 0.00 H new ATOM 0 HA2 GLY A 17 5.813 1.630 -1.167 1.00 0.00 H new ATOM 0 HA3 GLY A 17 4.630 1.991 0.076 1.00 0.00 H new ATOM 242 N SER A 18 6.843 3.792 -0.657 1.00 0.00 N ATOM 243 CA SER A 18 7.628 4.990 -0.456 1.00 0.00 C ATOM 244 C SER A 18 7.072 5.798 0.695 1.00 0.00 C ATOM 245 O SER A 18 6.148 6.596 0.530 1.00 0.00 O ATOM 246 CB SER A 18 7.658 5.835 -1.730 1.00 0.00 C ATOM 247 OG SER A 18 8.415 7.017 -1.541 1.00 0.00 O ATOM 0 H SER A 18 6.575 3.634 -1.629 1.00 0.00 H new ATOM 0 HA SER A 18 8.649 4.694 -0.214 1.00 0.00 H new ATOM 0 HB2 SER A 18 8.085 5.253 -2.546 1.00 0.00 H new ATOM 0 HB3 SER A 18 6.640 6.094 -2.022 1.00 0.00 H new ATOM 0 HG SER A 18 8.420 7.539 -2.371 1.00 0.00 H new ATOM 253 N ASP A 19 7.655 5.555 1.854 1.00 0.00 N ATOM 254 CA ASP A 19 7.278 6.212 3.093 1.00 0.00 C ATOM 255 C ASP A 19 8.012 5.540 4.239 1.00 0.00 C ATOM 256 O ASP A 19 8.335 6.164 5.251 1.00 0.00 O ATOM 257 CB ASP A 19 5.766 6.134 3.318 1.00 0.00 C ATOM 258 CG ASP A 19 5.244 7.300 4.135 1.00 0.00 C ATOM 259 OD1 ASP A 19 5.733 8.431 3.934 1.00 0.00 O ATOM 260 OD2 ASP A 19 4.347 7.081 4.976 1.00 0.00 O ATOM 0 H ASP A 19 8.416 4.885 1.963 1.00 0.00 H new ATOM 0 HA ASP A 19 7.551 7.266 3.039 1.00 0.00 H new ATOM 0 HB2 ASP A 19 5.258 6.113 2.354 1.00 0.00 H new ATOM 0 HB3 ASP A 19 5.524 5.200 3.826 1.00 0.00 H new ATOM 265 N GLY A 20 8.272 4.249 4.059 1.00 0.00 N ATOM 266 CA GLY A 20 8.964 3.474 5.056 1.00 0.00 C ATOM 267 C GLY A 20 8.051 2.458 5.687 1.00 0.00 C ATOM 268 O GLY A 20 8.168 2.164 6.876 1.00 0.00 O ATOM 0 H GLY A 20 8.008 3.725 3.225 1.00 0.00 H new ATOM 0 HA2 GLY A 20 9.815 2.968 4.601 1.00 0.00 H new ATOM 0 HA3 GLY A 20 9.361 4.137 5.825 1.00 0.00 H new ATOM 272 N ILE A 21 7.116 1.926 4.898 1.00 0.00 N ATOM 273 CA ILE A 21 6.176 0.952 5.441 1.00 0.00 C ATOM 274 C ILE A 21 5.970 -0.248 4.530 1.00 0.00 C ATOM 275 O ILE A 21 6.122 -0.162 3.313 1.00 0.00 O ATOM 276 CB ILE A 21 4.811 1.600 5.720 1.00 0.00 C ATOM 277 CG1 ILE A 21 4.941 2.631 6.842 1.00 0.00 C ATOM 278 CG2 ILE A 21 3.781 0.536 6.078 1.00 0.00 C ATOM 279 CD1 ILE A 21 3.649 2.881 7.584 1.00 0.00 C ATOM 0 H ILE A 21 6.992 2.146 3.910 1.00 0.00 H new ATOM 0 HA ILE A 21 6.622 0.598 6.370 1.00 0.00 H new ATOM 0 HB ILE A 21 4.471 2.110 4.819 1.00 0.00 H new ATOM 0 HG12 ILE A 21 5.697 2.292 7.550 1.00 0.00 H new ATOM 0 HG13 ILE A 21 5.297 3.571 6.421 1.00 0.00 H new ATOM 0 HG21 ILE A 21 2.820 1.011 6.273 1.00 0.00 H new ATOM 0 HG22 ILE A 21 3.678 -0.164 5.249 1.00 0.00 H new ATOM 0 HG23 ILE A 21 4.107 -0.001 6.969 1.00 0.00 H new ATOM 0 HD11 ILE A 21 3.816 3.623 8.365 1.00 0.00 H new ATOM 0 HD12 ILE A 21 2.895 3.250 6.888 1.00 0.00 H new ATOM 0 HD13 ILE A 21 3.302 1.951 8.035 1.00 0.00 H new ATOM 291 N THR A 22 5.588 -1.362 5.149 1.00 0.00 N ATOM 292 CA THR A 22 5.314 -2.601 4.431 1.00 0.00 C ATOM 293 C THR A 22 3.817 -2.882 4.461 1.00 0.00 C ATOM 294 O THR A 22 3.280 -3.361 5.460 1.00 0.00 O ATOM 295 CB THR A 22 6.085 -3.767 5.049 1.00 0.00 C ATOM 296 OG1 THR A 22 7.381 -3.359 5.449 1.00 0.00 O ATOM 297 CG2 THR A 22 6.245 -4.940 4.105 1.00 0.00 C ATOM 0 H THR A 22 5.460 -1.430 6.159 1.00 0.00 H new ATOM 0 HA THR A 22 5.641 -2.491 3.397 1.00 0.00 H new ATOM 0 HB THR A 22 5.491 -4.085 5.906 1.00 0.00 H new ATOM 0 HG1 THR A 22 7.821 -2.895 4.707 1.00 0.00 H new ATOM 0 HG21 THR A 22 6.801 -5.735 4.603 1.00 0.00 H new ATOM 0 HG22 THR A 22 5.262 -5.311 3.816 1.00 0.00 H new ATOM 0 HG23 THR A 22 6.788 -4.620 3.216 1.00 0.00 H new ATOM 305 N TYR A 23 3.148 -2.539 3.371 1.00 0.00 N ATOM 306 CA TYR A 23 1.705 -2.702 3.258 1.00 0.00 C ATOM 307 C TYR A 23 1.315 -4.106 2.834 1.00 0.00 C ATOM 308 O TYR A 23 1.822 -4.628 1.849 1.00 0.00 O ATOM 309 CB TYR A 23 1.195 -1.668 2.276 1.00 0.00 C ATOM 310 CG TYR A 23 1.686 -0.291 2.648 1.00 0.00 C ATOM 311 CD1 TYR A 23 1.100 0.418 3.687 1.00 0.00 C ATOM 312 CD2 TYR A 23 2.764 0.282 1.986 1.00 0.00 C ATOM 313 CE1 TYR A 23 1.572 1.664 4.052 1.00 0.00 C ATOM 314 CE2 TYR A 23 3.240 1.529 2.343 1.00 0.00 C ATOM 315 CZ TYR A 23 2.641 2.216 3.377 1.00 0.00 C ATOM 316 OH TYR A 23 3.114 3.455 3.741 1.00 0.00 O ATOM 0 H TYR A 23 3.588 -2.141 2.541 1.00 0.00 H new ATOM 0 HA TYR A 23 1.248 -2.552 4.236 1.00 0.00 H new ATOM 0 HB2 TYR A 23 1.530 -1.919 1.269 1.00 0.00 H new ATOM 0 HB3 TYR A 23 0.105 -1.679 2.262 1.00 0.00 H new ATOM 0 HD1 TYR A 23 0.263 -0.010 4.218 1.00 0.00 H new ATOM 0 HD2 TYR A 23 3.238 -0.256 1.179 1.00 0.00 H new ATOM 0 HE1 TYR A 23 1.106 2.204 4.863 1.00 0.00 H new ATOM 0 HE2 TYR A 23 4.076 1.963 1.815 1.00 0.00 H new ATOM 0 HH TYR A 23 3.870 3.698 3.167 1.00 0.00 H new ATOM 326 N GLY A 24 0.393 -4.701 3.587 1.00 0.00 N ATOM 327 CA GLY A 24 -0.063 -6.045 3.296 1.00 0.00 C ATOM 328 C GLY A 24 -0.257 -6.276 1.823 1.00 0.00 C ATOM 329 O GLY A 24 -0.144 -7.399 1.343 1.00 0.00 O ATOM 0 H GLY A 24 -0.048 -4.270 4.399 1.00 0.00 H new ATOM 0 HA2 GLY A 24 0.661 -6.763 3.682 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -1.003 -6.228 3.817 1.00 0.00 H new ATOM 333 N ASN A 25 -0.542 -5.203 1.108 1.00 0.00 N ATOM 334 CA ASN A 25 -0.748 -5.281 -0.330 1.00 0.00 C ATOM 335 C ASN A 25 -0.736 -3.893 -0.964 1.00 0.00 C ATOM 336 O ASN A 25 -1.190 -2.921 -0.361 1.00 0.00 O ATOM 337 CB ASN A 25 -2.075 -5.983 -0.644 1.00 0.00 C ATOM 338 CG ASN A 25 -2.036 -7.469 -0.360 1.00 0.00 C ATOM 339 OD1 ASN A 25 -1.067 -8.152 -0.688 1.00 0.00 O ATOM 340 ND2 ASN A 25 -3.098 -7.977 0.253 1.00 0.00 N ATOM 0 H ASN A 25 -0.637 -4.265 1.498 1.00 0.00 H new ATOM 0 HA ASN A 25 0.073 -5.861 -0.752 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -2.870 -5.526 -0.055 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -2.325 -5.825 -1.693 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -3.133 -8.973 0.471 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -3.879 -7.372 0.506 1.00 0.00 H new ATOM 347 N ALA A 26 -0.226 -3.810 -2.191 1.00 0.00 N ATOM 348 CA ALA A 26 -0.175 -2.541 -2.912 1.00 0.00 C ATOM 349 C ALA A 26 -1.541 -1.871 -2.877 1.00 0.00 C ATOM 350 O ALA A 26 -1.658 -0.649 -2.962 1.00 0.00 O ATOM 351 CB ALA A 26 0.276 -2.763 -4.348 1.00 0.00 C ATOM 0 H ALA A 26 0.156 -4.604 -2.705 1.00 0.00 H new ATOM 0 HA ALA A 26 0.549 -1.887 -2.426 1.00 0.00 H new ATOM 0 HB1 ALA A 26 0.308 -1.807 -4.871 1.00 0.00 H new ATOM 0 HB2 ALA A 26 1.269 -3.213 -4.352 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -0.426 -3.428 -4.851 1.00 0.00 H new ATOM 357 N CYS A 27 -2.566 -2.697 -2.722 1.00 0.00 N ATOM 358 CA CYS A 27 -3.938 -2.228 -2.637 1.00 0.00 C ATOM 359 C CYS A 27 -4.196 -1.725 -1.236 1.00 0.00 C ATOM 360 O CYS A 27 -4.654 -0.599 -1.043 1.00 0.00 O ATOM 361 CB CYS A 27 -4.915 -3.342 -2.990 1.00 0.00 C ATOM 362 SG CYS A 27 -5.545 -3.244 -4.698 1.00 0.00 S ATOM 0 H CYS A 27 -2.468 -3.710 -2.652 1.00 0.00 H new ATOM 0 HA CYS A 27 -4.087 -1.419 -3.352 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -4.423 -4.304 -2.847 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -5.757 -3.309 -2.298 1.00 0.00 H new ATOM 367 N MET A 28 -3.836 -2.542 -0.247 1.00 0.00 N ATOM 368 CA MET A 28 -3.971 -2.128 1.135 1.00 0.00 C ATOM 369 C MET A 28 -3.395 -0.740 1.217 1.00 0.00 C ATOM 370 O MET A 28 -3.922 0.148 1.881 1.00 0.00 O ATOM 371 CB MET A 28 -3.203 -3.071 2.046 1.00 0.00 C ATOM 372 CG MET A 28 -3.849 -4.437 2.166 1.00 0.00 C ATOM 373 SD MET A 28 -4.776 -4.636 3.700 1.00 0.00 S ATOM 374 CE MET A 28 -3.490 -5.220 4.799 1.00 0.00 C ATOM 0 H MET A 28 -3.455 -3.479 -0.380 1.00 0.00 H new ATOM 0 HA MET A 28 -5.013 -2.145 1.453 1.00 0.00 H new ATOM 0 HB2 MET A 28 -2.188 -3.188 1.666 1.00 0.00 H new ATOM 0 HB3 MET A 28 -3.123 -2.625 3.037 1.00 0.00 H new ATOM 0 HG2 MET A 28 -4.517 -4.594 1.319 1.00 0.00 H new ATOM 0 HG3 MET A 28 -3.078 -5.205 2.110 1.00 0.00 H new ATOM 0 HE1 MET A 28 -3.848 -5.187 5.828 1.00 0.00 H new ATOM 0 HE2 MET A 28 -3.227 -6.245 4.539 1.00 0.00 H new ATOM 0 HE3 MET A 28 -2.610 -4.584 4.700 1.00 0.00 H new ATOM 384 N LEU A 29 -2.325 -0.572 0.455 1.00 0.00 N ATOM 385 CA LEU A 29 -1.654 0.692 0.324 1.00 0.00 C ATOM 386 C LEU A 29 -2.636 1.737 -0.129 1.00 0.00 C ATOM 387 O LEU A 29 -2.838 2.754 0.527 1.00 0.00 O ATOM 388 CB LEU A 29 -0.552 0.566 -0.711 1.00 0.00 C ATOM 389 CG LEU A 29 0.835 0.942 -0.222 1.00 0.00 C ATOM 390 CD1 LEU A 29 1.671 1.448 -1.379 1.00 0.00 C ATOM 391 CD2 LEU A 29 0.744 2.008 0.858 1.00 0.00 C ATOM 0 H LEU A 29 -1.902 -1.322 -0.091 1.00 0.00 H new ATOM 0 HA LEU A 29 -1.230 0.981 1.286 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -0.528 -0.463 -1.070 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -0.803 1.196 -1.565 1.00 0.00 H new ATOM 0 HG LEU A 29 1.309 0.056 0.201 1.00 0.00 H new ATOM 0 HD11 LEU A 29 2.665 1.716 -1.020 1.00 0.00 H new ATOM 0 HD12 LEU A 29 1.756 0.667 -2.135 1.00 0.00 H new ATOM 0 HD13 LEU A 29 1.194 2.326 -1.816 1.00 0.00 H new ATOM 0 HD21 LEU A 29 1.746 2.267 1.199 1.00 0.00 H new ATOM 0 HD22 LEU A 29 0.257 2.895 0.453 1.00 0.00 H new ATOM 0 HD23 LEU A 29 0.163 1.627 1.698 1.00 0.00 H new ATOM 403 N LEU A 30 -3.256 1.461 -1.258 1.00 0.00 N ATOM 404 CA LEU A 30 -4.244 2.359 -1.799 1.00 0.00 C ATOM 405 C LEU A 30 -5.211 2.738 -0.691 1.00 0.00 C ATOM 406 O LEU A 30 -5.703 3.866 -0.633 1.00 0.00 O ATOM 407 CB LEU A 30 -4.977 1.699 -2.966 1.00 0.00 C ATOM 408 CG LEU A 30 -4.316 1.899 -4.329 1.00 0.00 C ATOM 409 CD1 LEU A 30 -4.902 0.941 -5.354 1.00 0.00 C ATOM 410 CD2 LEU A 30 -4.476 3.340 -4.788 1.00 0.00 C ATOM 0 H LEU A 30 -3.091 0.622 -1.815 1.00 0.00 H new ATOM 0 HA LEU A 30 -3.763 3.260 -2.181 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -5.057 0.630 -2.769 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -5.993 2.092 -3.009 1.00 0.00 H new ATOM 0 HG LEU A 30 -3.252 1.684 -4.232 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -4.418 1.099 -6.318 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -4.736 -0.086 -5.029 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -5.972 1.122 -5.451 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -4.000 3.467 -5.760 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -5.536 3.581 -4.869 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -4.007 4.007 -4.064 1.00 0.00 H new ATOM 422 N CYS A 31 -5.444 1.794 0.223 1.00 0.00 N ATOM 423 CA CYS A 31 -6.319 2.055 1.355 1.00 0.00 C ATOM 424 C CYS A 31 -5.571 2.908 2.373 1.00 0.00 C ATOM 425 O CYS A 31 -6.155 3.746 3.063 1.00 0.00 O ATOM 426 CB CYS A 31 -6.774 0.742 1.997 1.00 0.00 C ATOM 427 SG CYS A 31 -8.481 0.257 1.594 1.00 0.00 S ATOM 0 H CYS A 31 -5.043 0.856 0.199 1.00 0.00 H new ATOM 0 HA CYS A 31 -7.206 2.588 1.011 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -6.100 -0.054 1.682 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -6.681 0.830 3.079 1.00 0.00 H new ATOM 432 N ALA A 32 -4.260 2.695 2.431 1.00 0.00 N ATOM 433 CA ALA A 32 -3.390 3.436 3.324 1.00 0.00 C ATOM 434 C ALA A 32 -3.354 4.901 2.927 1.00 0.00 C ATOM 435 O ALA A 32 -3.671 5.779 3.725 1.00 0.00 O ATOM 436 CB ALA A 32 -1.989 2.844 3.305 1.00 0.00 C ATOM 0 H ALA A 32 -3.776 2.003 1.859 1.00 0.00 H new ATOM 0 HA ALA A 32 -3.783 3.362 4.338 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -1.346 3.409 3.979 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -2.029 1.804 3.629 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -1.587 2.894 2.293 1.00 0.00 H new ATOM 442 N SER A 33 -2.979 5.159 1.680 1.00 0.00 N ATOM 443 CA SER A 33 -2.921 6.523 1.178 1.00 0.00 C ATOM 444 C SER A 33 -4.235 7.240 1.462 1.00 0.00 C ATOM 445 O SER A 33 -4.255 8.435 1.754 1.00 0.00 O ATOM 446 CB SER A 33 -2.642 6.528 -0.326 1.00 0.00 C ATOM 447 OG SER A 33 -2.085 5.295 -0.746 1.00 0.00 O ATOM 0 H SER A 33 -2.712 4.445 1.002 1.00 0.00 H new ATOM 0 HA SER A 33 -2.111 7.045 1.687 1.00 0.00 H new ATOM 0 HB2 SER A 33 -3.568 6.716 -0.870 1.00 0.00 H new ATOM 0 HB3 SER A 33 -1.958 7.341 -0.569 1.00 0.00 H new ATOM 0 HG SER A 33 -1.918 5.324 -1.711 1.00 0.00 H new ATOM 453 N ALA A 34 -5.332 6.495 1.365 1.00 0.00 N ATOM 454 CA ALA A 34 -6.659 7.051 1.604 1.00 0.00 C ATOM 455 C ALA A 34 -7.081 6.919 3.066 1.00 0.00 C ATOM 456 O ALA A 34 -8.182 7.330 3.436 1.00 0.00 O ATOM 457 CB ALA A 34 -7.678 6.372 0.701 1.00 0.00 C ATOM 0 H ALA A 34 -5.328 5.504 1.122 1.00 0.00 H new ATOM 0 HA ALA A 34 -6.617 8.115 1.371 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -8.666 6.793 0.886 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -7.404 6.533 -0.342 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -7.694 5.303 0.911 1.00 0.00 H new ATOM 463 N ARG A 35 -6.221 6.332 3.893 1.00 0.00 N ATOM 464 CA ARG A 35 -6.544 6.144 5.305 1.00 0.00 C ATOM 465 C ARG A 35 -5.676 7.007 6.220 1.00 0.00 C ATOM 466 O ARG A 35 -6.156 7.534 7.224 1.00 0.00 O ATOM 467 CB ARG A 35 -6.391 4.670 5.686 1.00 0.00 C ATOM 468 CG ARG A 35 -7.664 3.860 5.503 1.00 0.00 C ATOM 469 CD ARG A 35 -7.406 2.375 5.682 1.00 0.00 C ATOM 470 NE ARG A 35 -7.619 1.945 7.061 1.00 0.00 N ATOM 471 CZ ARG A 35 -7.291 0.740 7.515 1.00 0.00 C ATOM 472 NH1 ARG A 35 -6.743 -0.151 6.698 1.00 0.00 N ATOM 473 NH2 ARG A 35 -7.511 0.425 8.784 1.00 0.00 N ATOM 0 H ARG A 35 -5.304 5.981 3.615 1.00 0.00 H new ATOM 0 HA ARG A 35 -7.579 6.458 5.443 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -5.599 4.228 5.082 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -6.074 4.603 6.727 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -8.414 4.190 6.222 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -8.074 4.043 4.510 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -8.063 1.811 5.021 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -6.382 2.146 5.385 1.00 0.00 H new ATOM 0 HE ARG A 35 -8.043 2.606 7.712 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -6.573 0.089 5.721 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -6.491 -1.076 7.047 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -7.933 1.108 9.413 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -7.259 -0.500 9.131 1.00 0.00 H new ATOM 487 N SER A 36 -4.398 7.139 5.881 1.00 0.00 N ATOM 488 CA SER A 36 -3.473 7.926 6.688 1.00 0.00 C ATOM 489 C SER A 36 -3.522 9.409 6.314 1.00 0.00 C ATOM 490 O SER A 36 -4.497 10.096 6.618 1.00 0.00 O ATOM 491 CB SER A 36 -2.051 7.375 6.543 1.00 0.00 C ATOM 492 OG SER A 36 -1.138 8.093 7.355 1.00 0.00 O ATOM 0 H SER A 36 -3.980 6.712 5.054 1.00 0.00 H new ATOM 0 HA SER A 36 -3.779 7.845 7.731 1.00 0.00 H new ATOM 0 HB2 SER A 36 -2.037 6.321 6.820 1.00 0.00 H new ATOM 0 HB3 SER A 36 -1.739 7.435 5.500 1.00 0.00 H new ATOM 0 HG SER A 36 -0.239 7.720 7.245 1.00 0.00 H new ATOM 498 N ASP A 37 -2.471 9.903 5.660 1.00 0.00 N ATOM 499 CA ASP A 37 -2.413 11.306 5.264 1.00 0.00 C ATOM 500 C ASP A 37 -1.103 11.616 4.543 1.00 0.00 C ATOM 501 O ASP A 37 -0.570 12.720 4.652 1.00 0.00 O ATOM 502 CB ASP A 37 -2.557 12.204 6.494 1.00 0.00 C ATOM 503 CG ASP A 37 -1.476 11.949 7.528 1.00 0.00 C ATOM 504 OD1 ASP A 37 -0.287 11.924 7.150 1.00 0.00 O ATOM 505 OD2 ASP A 37 -1.821 11.772 8.716 1.00 0.00 O ATOM 0 H ASP A 37 -1.653 9.354 5.395 1.00 0.00 H new ATOM 0 HA ASP A 37 -3.237 11.501 4.577 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -2.520 13.248 6.184 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -3.535 12.040 6.947 1.00 0.00 H new ATOM 510 N THR A 38 -0.590 10.634 3.807 1.00 0.00 N ATOM 511 CA THR A 38 0.656 10.802 3.068 1.00 0.00 C ATOM 512 C THR A 38 0.629 9.999 1.771 1.00 0.00 C ATOM 513 O THR A 38 0.229 8.835 1.757 1.00 0.00 O ATOM 514 CB THR A 38 1.849 10.371 3.925 1.00 0.00 C ATOM 515 OG1 THR A 38 2.029 11.256 5.017 1.00 0.00 O ATOM 516 CG2 THR A 38 3.151 10.320 3.155 1.00 0.00 C ATOM 0 H THR A 38 -1.019 9.714 3.707 1.00 0.00 H new ATOM 0 HA THR A 38 0.762 11.858 2.820 1.00 0.00 H new ATOM 0 HB THR A 38 1.609 9.365 4.269 1.00 0.00 H new ATOM 0 HG1 THR A 38 2.795 10.962 5.553 1.00 0.00 H new ATOM 0 HG21 THR A 38 3.956 10.008 3.821 1.00 0.00 H new ATOM 0 HG22 THR A 38 3.061 9.607 2.335 1.00 0.00 H new ATOM 0 HG23 THR A 38 3.375 11.308 2.754 1.00 0.00 H new ATOM 524 N PRO A 39 1.049 10.621 0.661 1.00 0.00 N ATOM 525 CA PRO A 39 1.068 9.973 -0.654 1.00 0.00 C ATOM 526 C PRO A 39 2.188 8.947 -0.793 1.00 0.00 C ATOM 527 O PRO A 39 3.258 9.251 -1.322 1.00 0.00 O ATOM 528 CB PRO A 39 1.297 11.142 -1.612 1.00 0.00 C ATOM 529 CG PRO A 39 2.046 12.145 -0.806 1.00 0.00 C ATOM 530 CD PRO A 39 1.530 12.012 0.602 1.00 0.00 C ATOM 0 HA PRO A 39 0.153 9.412 -0.842 1.00 0.00 H new ATOM 0 HB2 PRO A 39 1.867 10.831 -2.488 1.00 0.00 H new ATOM 0 HB3 PRO A 39 0.353 11.549 -1.974 1.00 0.00 H new ATOM 0 HG2 PRO A 39 3.119 11.957 -0.848 1.00 0.00 H new ATOM 0 HG3 PRO A 39 1.884 13.153 -1.188 1.00 0.00 H new ATOM 0 HD2 PRO A 39 2.314 12.197 1.336 1.00 0.00 H new ATOM 0 HD3 PRO A 39 0.729 12.723 0.805 1.00 0.00 H new ATOM 538 N ILE A 40 1.935 7.729 -0.324 1.00 0.00 N ATOM 539 CA ILE A 40 2.917 6.661 -0.408 1.00 0.00 C ATOM 540 C ILE A 40 3.100 6.213 -1.851 1.00 0.00 C ATOM 541 O ILE A 40 2.199 6.367 -2.675 1.00 0.00 O ATOM 542 CB ILE A 40 2.487 5.453 0.443 1.00 0.00 C ATOM 543 CG1 ILE A 40 1.121 4.940 -0.038 1.00 0.00 C ATOM 544 CG2 ILE A 40 2.458 5.834 1.918 1.00 0.00 C ATOM 545 CD1 ILE A 40 0.035 4.960 1.021 1.00 0.00 C ATOM 0 H ILE A 40 1.056 7.460 0.118 1.00 0.00 H new ATOM 0 HA ILE A 40 3.861 7.050 -0.027 1.00 0.00 H new ATOM 0 HB ILE A 40 3.210 4.646 0.326 1.00 0.00 H new ATOM 0 HG12 ILE A 40 0.797 5.545 -0.885 1.00 0.00 H new ATOM 0 HG13 ILE A 40 1.238 3.919 -0.402 1.00 0.00 H new ATOM 0 HG21 ILE A 40 2.152 4.972 2.511 1.00 0.00 H new ATOM 0 HG22 ILE A 40 3.452 6.155 2.230 1.00 0.00 H new ATOM 0 HG23 ILE A 40 1.749 6.648 2.070 1.00 0.00 H new ATOM 0 HD11 ILE A 40 -0.895 4.582 0.596 1.00 0.00 H new ATOM 0 HD12 ILE A 40 0.333 4.331 1.860 1.00 0.00 H new ATOM 0 HD13 ILE A 40 -0.115 5.982 1.369 1.00 0.00 H new ATOM 557 N GLU A 41 4.268 5.662 -2.157 1.00 0.00 N ATOM 558 CA GLU A 41 4.550 5.199 -3.514 1.00 0.00 C ATOM 559 C GLU A 41 5.378 3.922 -3.496 1.00 0.00 C ATOM 560 O GLU A 41 6.587 3.969 -3.276 1.00 0.00 O ATOM 561 CB GLU A 41 5.283 6.285 -4.303 1.00 0.00 C ATOM 562 CG GLU A 41 4.355 7.214 -5.068 1.00 0.00 C ATOM 563 CD GLU A 41 5.065 8.444 -5.594 1.00 0.00 C ATOM 564 OE1 GLU A 41 6.068 8.286 -6.321 1.00 0.00 O ATOM 565 OE2 GLU A 41 4.620 9.567 -5.279 1.00 0.00 O ATOM 0 H GLU A 41 5.030 5.525 -1.493 1.00 0.00 H new ATOM 0 HA GLU A 41 3.599 4.984 -4.001 1.00 0.00 H new ATOM 0 HB2 GLU A 41 5.888 6.876 -3.615 1.00 0.00 H new ATOM 0 HB3 GLU A 41 5.969 5.811 -5.005 1.00 0.00 H new ATOM 0 HG2 GLU A 41 3.911 6.671 -5.902 1.00 0.00 H new ATOM 0 HG3 GLU A 41 3.537 7.522 -4.416 1.00 0.00 H new ATOM 572 N LEU A 42 4.717 2.786 -3.721 1.00 0.00 N ATOM 573 CA LEU A 42 5.388 1.486 -3.724 1.00 0.00 C ATOM 574 C LEU A 42 6.838 1.605 -4.163 1.00 0.00 C ATOM 575 O LEU A 42 7.195 2.490 -4.940 1.00 0.00 O ATOM 576 CB LEU A 42 4.669 0.505 -4.638 1.00 0.00 C ATOM 577 CG LEU A 42 4.156 -0.762 -3.956 1.00 0.00 C ATOM 578 CD1 LEU A 42 5.284 -1.768 -3.793 1.00 0.00 C ATOM 579 CD2 LEU A 42 3.542 -0.426 -2.608 1.00 0.00 C ATOM 0 H LEU A 42 3.715 2.740 -3.904 1.00 0.00 H new ATOM 0 HA LEU A 42 5.362 1.114 -2.700 1.00 0.00 H new ATOM 0 HB2 LEU A 42 3.825 1.016 -5.101 1.00 0.00 H new ATOM 0 HB3 LEU A 42 5.347 0.217 -5.441 1.00 0.00 H new ATOM 0 HG LEU A 42 3.384 -1.207 -4.584 1.00 0.00 H new ATOM 0 HD11 LEU A 42 4.903 -2.666 -3.306 1.00 0.00 H new ATOM 0 HD12 LEU A 42 5.683 -2.029 -4.773 1.00 0.00 H new ATOM 0 HD13 LEU A 42 6.075 -1.332 -3.183 1.00 0.00 H new ATOM 0 HD21 LEU A 42 3.181 -1.339 -2.135 1.00 0.00 H new ATOM 0 HD22 LEU A 42 4.294 0.040 -1.971 1.00 0.00 H new ATOM 0 HD23 LEU A 42 2.709 0.263 -2.749 1.00 0.00 H new ATOM 591 N VAL A 43 7.669 0.706 -3.661 1.00 0.00 N ATOM 592 CA VAL A 43 9.087 0.714 -4.002 1.00 0.00 C ATOM 593 C VAL A 43 9.664 -0.694 -4.098 1.00 0.00 C ATOM 594 O VAL A 43 10.464 -0.987 -4.988 1.00 0.00 O ATOM 595 CB VAL A 43 9.908 1.507 -2.972 1.00 0.00 C ATOM 596 CG1 VAL A 43 11.147 2.105 -3.620 1.00 0.00 C ATOM 597 CG2 VAL A 43 9.064 2.590 -2.324 1.00 0.00 C ATOM 0 H VAL A 43 7.391 -0.036 -3.019 1.00 0.00 H new ATOM 0 HA VAL A 43 9.156 1.194 -4.978 1.00 0.00 H new ATOM 0 HB VAL A 43 10.229 0.818 -2.191 1.00 0.00 H new ATOM 0 HG11 VAL A 43 11.714 2.662 -2.875 1.00 0.00 H new ATOM 0 HG12 VAL A 43 11.767 1.306 -4.025 1.00 0.00 H new ATOM 0 HG13 VAL A 43 10.848 2.776 -4.425 1.00 0.00 H new ATOM 0 HG21 VAL A 43 9.667 3.137 -1.599 1.00 0.00 H new ATOM 0 HG22 VAL A 43 8.704 3.278 -3.089 1.00 0.00 H new ATOM 0 HG23 VAL A 43 8.213 2.134 -1.817 1.00 0.00 H new ATOM 607 N HIS A 44 9.267 -1.559 -3.175 1.00 0.00 N ATOM 608 CA HIS A 44 9.761 -2.929 -3.157 1.00 0.00 C ATOM 609 C HIS A 44 8.752 -3.858 -2.503 1.00 0.00 C ATOM 610 O HIS A 44 8.381 -3.661 -1.351 1.00 0.00 O ATOM 611 CB HIS A 44 11.098 -3.007 -2.414 1.00 0.00 C ATOM 612 CG HIS A 44 11.487 -1.727 -1.743 1.00 0.00 C ATOM 613 ND1 HIS A 44 12.161 -0.713 -2.391 1.00 0.00 N ATOM 614 CD2 HIS A 44 11.279 -1.290 -0.479 1.00 0.00 C ATOM 615 CE1 HIS A 44 12.349 0.293 -1.554 1.00 0.00 C ATOM 616 NE2 HIS A 44 11.824 -0.031 -0.387 1.00 0.00 N ATOM 0 H HIS A 44 8.606 -1.337 -2.431 1.00 0.00 H new ATOM 0 HA HIS A 44 9.910 -3.247 -4.189 1.00 0.00 H new ATOM 0 HB2 HIS A 44 11.042 -3.797 -1.665 1.00 0.00 H new ATOM 0 HB3 HIS A 44 11.880 -3.290 -3.119 1.00 0.00 H new ATOM 0 HD2 HIS A 44 10.778 -1.830 0.311 1.00 0.00 H new ATOM 0 HE1 HIS A 44 12.848 1.223 -1.786 1.00 0.00 H new ATOM 0 HE2 HIS A 44 11.823 0.557 0.447 1.00 0.00 H new ATOM 625 N LYS A 45 8.308 -4.864 -3.250 1.00 0.00 N ATOM 626 CA LYS A 45 7.332 -5.828 -2.743 1.00 0.00 C ATOM 627 C LYS A 45 7.933 -6.704 -1.647 1.00 0.00 C ATOM 628 O LYS A 45 8.156 -7.899 -1.847 1.00 0.00 O ATOM 629 CB LYS A 45 6.814 -6.708 -3.882 1.00 0.00 C ATOM 630 CG LYS A 45 6.839 -6.030 -5.241 1.00 0.00 C ATOM 631 CD LYS A 45 8.111 -6.361 -6.002 1.00 0.00 C ATOM 632 CE LYS A 45 7.955 -7.634 -6.814 1.00 0.00 C ATOM 633 NZ LYS A 45 6.810 -7.549 -7.763 1.00 0.00 N ATOM 0 H LYS A 45 8.608 -5.035 -4.210 1.00 0.00 H new ATOM 0 HA LYS A 45 6.503 -5.265 -2.315 1.00 0.00 H new ATOM 0 HB2 LYS A 45 7.414 -7.616 -3.929 1.00 0.00 H new ATOM 0 HB3 LYS A 45 5.792 -7.013 -3.657 1.00 0.00 H new ATOM 0 HG2 LYS A 45 5.973 -6.345 -5.823 1.00 0.00 H new ATOM 0 HG3 LYS A 45 6.761 -4.950 -5.112 1.00 0.00 H new ATOM 0 HD2 LYS A 45 8.366 -5.534 -6.665 1.00 0.00 H new ATOM 0 HD3 LYS A 45 8.938 -6.474 -5.300 1.00 0.00 H new ATOM 0 HE2 LYS A 45 8.873 -7.826 -7.369 1.00 0.00 H new ATOM 0 HE3 LYS A 45 7.807 -8.478 -6.141 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 6.994 -8.160 -8.585 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 5.940 -7.862 -7.287 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 6.695 -6.566 -8.081 1.00 0.00 H new ATOM 647 N GLY A 46 8.189 -6.105 -0.490 1.00 0.00 N ATOM 648 CA GLY A 46 8.754 -6.839 0.621 1.00 0.00 C ATOM 649 C GLY A 46 9.037 -5.929 1.794 1.00 0.00 C ATOM 650 O GLY A 46 8.550 -4.799 1.837 1.00 0.00 O ATOM 0 H GLY A 46 8.013 -5.118 -0.303 1.00 0.00 H new ATOM 0 HA2 GLY A 46 8.065 -7.627 0.927 1.00 0.00 H new ATOM 0 HA3 GLY A 46 9.676 -7.327 0.306 1.00 0.00 H new ATOM 654 N ARG A 47 9.827 -6.406 2.743 1.00 0.00 N ATOM 655 CA ARG A 47 10.164 -5.601 3.904 1.00 0.00 C ATOM 656 C ARG A 47 11.355 -4.706 3.601 1.00 0.00 C ATOM 657 O ARG A 47 12.366 -4.735 4.301 1.00 0.00 O ATOM 658 CB ARG A 47 10.460 -6.491 5.114 1.00 0.00 C ATOM 659 CG ARG A 47 9.900 -7.898 4.986 1.00 0.00 C ATOM 660 CD ARG A 47 9.543 -8.484 6.342 1.00 0.00 C ATOM 661 NE ARG A 47 8.796 -9.731 6.217 1.00 0.00 N ATOM 662 CZ ARG A 47 7.951 -10.182 7.139 1.00 0.00 C ATOM 663 NH1 ARG A 47 7.749 -9.491 8.253 1.00 0.00 N ATOM 664 NH2 ARG A 47 7.308 -11.326 6.945 1.00 0.00 N ATOM 0 H ARG A 47 10.243 -7.337 2.732 1.00 0.00 H new ATOM 0 HA ARG A 47 9.307 -4.972 4.144 1.00 0.00 H new ATOM 0 HB2 ARG A 47 11.539 -6.550 5.256 1.00 0.00 H new ATOM 0 HB3 ARG A 47 10.046 -6.024 6.008 1.00 0.00 H new ATOM 0 HG2 ARG A 47 9.014 -7.881 4.352 1.00 0.00 H new ATOM 0 HG3 ARG A 47 10.632 -8.538 4.494 1.00 0.00 H new ATOM 0 HD2 ARG A 47 10.455 -8.663 6.912 1.00 0.00 H new ATOM 0 HD3 ARG A 47 8.952 -7.762 6.905 1.00 0.00 H new ATOM 0 HE ARG A 47 8.930 -10.289 5.374 1.00 0.00 H new ATOM 0 HH11 ARG A 47 8.243 -8.611 8.404 1.00 0.00 H new ATOM 0 HH12 ARG A 47 7.100 -9.839 8.959 1.00 0.00 H new ATOM 0 HH21 ARG A 47 7.462 -11.859 6.089 1.00 0.00 H new ATOM 0 HH22 ARG A 47 6.660 -11.673 7.652 1.00 0.00 H new ATOM 678 N CYS A 48 11.216 -3.900 2.555 1.00 0.00 N ATOM 679 CA CYS A 48 12.269 -2.983 2.159 1.00 0.00 C ATOM 680 C CYS A 48 13.646 -3.622 2.320 1.00 0.00 C ATOM 681 O CYS A 48 14.610 -2.882 2.608 1.00 0.00 O ATOM 682 CB CYS A 48 12.174 -1.719 3.003 1.00 0.00 C ATOM 683 SG CYS A 48 10.912 -0.533 2.446 1.00 0.00 S ATOM 684 OXT CYS A 48 13.748 -4.856 2.155 1.00 0.00 O ATOM 0 H CYS A 48 10.383 -3.866 1.968 1.00 0.00 H new ATOM 0 HA CYS A 48 12.140 -2.734 1.106 1.00 0.00 H new ATOM 0 HB2 CYS A 48 11.960 -2.001 4.034 1.00 0.00 H new ATOM 0 HB3 CYS A 48 13.145 -1.224 3.003 1.00 0.00 H new TER 689 CYS A 48