USER MOD reduce.3.24.130724 H: found=0, std=0, add=214, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 222 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 9 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Set 1.2: A 33 THR OG1 : rot 180:sc= 0 USER MOD Set 2.1: A 15 HIS : +bothHN:sc= 0.643 K(o=2.6,f=-7.7!) USER MOD Set 2.2: A 25 GLN : amide:sc= 1.91 K(o=2.6,f=-3.3) USER MOD Set 3.1: A 13 LYS NZ :NH3+ -179:sc= 1.26 (180deg=1.1) USER MOD Set 3.2: A 29 ASN : amide:sc= 0.0375 K(o=1.3,f=-5!) USER MOD Single : A 10 LYS NZ :NH3+ 159:sc= 0.848 (180deg=0.489) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 75 N PRO A 6 5.467 4.527 -4.922 1.00 0.00 N ATOM 76 CA PRO A 6 4.348 4.931 -5.784 1.00 0.00 C ATOM 77 C PRO A 6 3.120 4.018 -5.833 1.00 0.00 C ATOM 78 O PRO A 6 2.053 4.446 -6.268 1.00 0.00 O ATOM 79 CB PRO A 6 4.976 5.039 -7.174 1.00 0.00 C ATOM 80 CG PRO A 6 6.035 3.934 -7.163 1.00 0.00 C ATOM 81 CD PRO A 6 6.577 4.009 -5.735 1.00 0.00 C ATOM 0 HA PRO A 6 3.923 5.849 -5.378 1.00 0.00 H new ATOM 0 HB2 PRO A 6 4.239 4.884 -7.962 1.00 0.00 H new ATOM 0 HB3 PRO A 6 5.419 6.021 -7.341 1.00 0.00 H new ATOM 0 HG2 PRO A 6 5.604 2.957 -7.383 1.00 0.00 H new ATOM 0 HG3 PRO A 6 6.815 4.112 -7.903 1.00 0.00 H new ATOM 0 HD2 PRO A 6 6.896 3.028 -5.384 1.00 0.00 H new ATOM 0 HD3 PRO A 6 7.445 4.666 -5.678 1.00 0.00 H new ATOM 89 N ILE A 7 3.245 2.824 -5.260 1.00 0.00 N ATOM 90 CA ILE A 7 2.205 1.787 -5.210 1.00 0.00 C ATOM 91 C ILE A 7 1.272 1.810 -3.997 1.00 0.00 C ATOM 92 O ILE A 7 0.141 1.339 -4.113 1.00 0.00 O ATOM 93 CB ILE A 7 3.005 0.505 -5.448 1.00 0.00 C ATOM 94 CG1 ILE A 7 2.468 -0.400 -6.558 1.00 0.00 C ATOM 95 CG2 ILE A 7 3.149 -0.377 -4.207 1.00 0.00 C ATOM 96 CD1 ILE A 7 2.157 0.295 -7.885 1.00 0.00 C ATOM 0 H ILE A 7 4.107 2.536 -4.797 1.00 0.00 H new ATOM 0 HA ILE A 7 1.430 1.933 -5.962 1.00 0.00 H new ATOM 0 HB ILE A 7 3.970 0.914 -5.747 1.00 0.00 H new ATOM 0 HG12 ILE A 7 3.197 -1.189 -6.744 1.00 0.00 H new ATOM 0 HG13 ILE A 7 1.559 -0.884 -6.200 1.00 0.00 H new ATOM 0 HG21 ILE A 7 3.728 -1.266 -4.457 1.00 0.00 H new ATOM 0 HG22 ILE A 7 3.660 0.180 -3.422 1.00 0.00 H new ATOM 0 HG23 ILE A 7 2.161 -0.675 -3.856 1.00 0.00 H new ATOM 0 HD11 ILE A 7 1.783 -0.437 -8.600 1.00 0.00 H new ATOM 0 HD12 ILE A 7 1.401 1.064 -7.725 1.00 0.00 H new ATOM 0 HD13 ILE A 7 3.065 0.754 -8.277 1.00 0.00 H new ATOM 108 N CYS A 8 1.687 2.415 -2.888 1.00 0.00 N ATOM 109 CA CYS A 8 0.878 2.491 -1.663 1.00 0.00 C ATOM 110 C CYS A 8 -0.542 3.004 -1.907 1.00 0.00 C ATOM 111 O CYS A 8 -0.820 4.185 -2.114 1.00 0.00 O ATOM 112 CB CYS A 8 1.576 3.348 -0.605 1.00 0.00 C ATOM 113 SG CYS A 8 3.167 2.667 -0.010 1.00 0.00 S ATOM 0 H CYS A 8 2.596 2.870 -2.807 1.00 0.00 H new ATOM 0 HA CYS A 8 0.783 1.468 -1.298 1.00 0.00 H new ATOM 0 HB2 CYS A 8 1.752 4.341 -1.018 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.906 3.470 0.246 1.00 0.00 H new ATOM 119 N ASN A 9 -1.412 2.034 -1.642 1.00 0.00 N ATOM 120 CA ASN A 9 -2.880 2.016 -1.727 1.00 0.00 C ATOM 121 C ASN A 9 -3.502 1.702 -3.090 1.00 0.00 C ATOM 122 O ASN A 9 -4.721 1.780 -3.239 1.00 0.00 O ATOM 123 CB ASN A 9 -3.530 3.264 -1.126 1.00 0.00 C ATOM 124 CG ASN A 9 -3.335 3.287 0.391 1.00 0.00 C ATOM 125 OD1 ASN A 9 -3.886 2.478 1.137 1.00 0.00 O ATOM 126 ND2 ASN A 9 -2.395 4.113 0.843 1.00 0.00 N ATOM 0 H ASN A 9 -1.068 1.128 -1.323 1.00 0.00 H new ATOM 0 HA ASN A 9 -3.113 1.146 -1.113 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -3.093 4.159 -1.569 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -4.594 3.278 -1.363 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -2.119 4.083 1.824 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -1.951 4.776 0.208 1.00 0.00 H new ATOM 133 N LYS A 10 -2.688 1.246 -4.036 1.00 0.00 N ATOM 134 CA LYS A 10 -3.134 0.873 -5.387 1.00 0.00 C ATOM 135 C LYS A 10 -4.037 -0.341 -5.157 1.00 0.00 C ATOM 136 O LYS A 10 -3.581 -1.326 -4.577 1.00 0.00 O ATOM 137 CB LYS A 10 -1.884 0.614 -6.231 1.00 0.00 C ATOM 138 CG LYS A 10 -2.014 -0.288 -7.460 1.00 0.00 C ATOM 139 CD LYS A 10 -2.784 0.352 -8.617 1.00 0.00 C ATOM 140 CE LYS A 10 -2.768 -0.520 -9.874 1.00 0.00 C ATOM 141 NZ LYS A 10 -3.321 -1.864 -9.648 1.00 0.00 N ATOM 0 H LYS A 10 -1.686 1.121 -3.891 1.00 0.00 H new ATOM 0 HA LYS A 10 -3.697 1.627 -5.937 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -1.503 1.579 -6.565 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -1.126 0.180 -5.579 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -1.017 -0.561 -7.806 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -2.514 -1.212 -7.170 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -3.816 0.527 -8.312 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -2.349 1.325 -8.846 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -3.339 -0.026 -10.660 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -1.743 -0.611 -10.234 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -3.615 -2.276 -10.557 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -2.596 -2.469 -9.212 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -4.144 -1.799 -9.015 1.00 0.00 H new ATOM 155 N PRO A 11 -5.278 -0.296 -5.633 1.00 0.00 N ATOM 156 CA PRO A 11 -6.196 -1.428 -5.431 1.00 0.00 C ATOM 157 C PRO A 11 -5.848 -2.545 -6.416 1.00 0.00 C ATOM 158 O PRO A 11 -5.491 -2.303 -7.568 1.00 0.00 O ATOM 159 CB PRO A 11 -7.588 -0.861 -5.718 1.00 0.00 C ATOM 160 CG PRO A 11 -7.445 0.622 -5.365 1.00 0.00 C ATOM 161 CD PRO A 11 -6.026 0.953 -5.832 1.00 0.00 C ATOM 0 HA PRO A 11 -6.136 -1.852 -4.429 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -7.872 -1.000 -6.761 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -8.353 -1.347 -5.112 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -8.190 1.232 -5.876 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -7.569 0.796 -4.296 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -6.013 1.262 -6.877 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -5.597 1.770 -5.252 1.00 0.00 H new ATOM 169 N CYS A 12 -5.707 -3.709 -5.786 1.00 0.00 N ATOM 170 CA CYS A 12 -5.359 -5.002 -6.391 1.00 0.00 C ATOM 171 C CYS A 12 -5.598 -6.208 -5.480 1.00 0.00 C ATOM 172 O CYS A 12 -6.095 -6.079 -4.362 1.00 0.00 O ATOM 173 CB CYS A 12 -3.876 -4.953 -6.763 1.00 0.00 C ATOM 174 SG CYS A 12 -2.793 -4.142 -5.530 1.00 0.00 S ATOM 0 H CYS A 12 -5.840 -3.784 -4.777 1.00 0.00 H new ATOM 0 HA CYS A 12 -6.010 -5.142 -7.254 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -3.523 -5.972 -6.920 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -3.773 -4.430 -7.714 1.00 0.00 H new ATOM 180 N LYS A 13 -5.121 -7.371 -5.914 1.00 0.00 N ATOM 181 CA LYS A 13 -5.272 -8.621 -5.154 1.00 0.00 C ATOM 182 C LYS A 13 -4.100 -9.535 -4.791 1.00 0.00 C ATOM 183 O LYS A 13 -4.226 -10.279 -3.819 1.00 0.00 O ATOM 184 CB LYS A 13 -6.470 -9.441 -5.634 1.00 0.00 C ATOM 185 CG LYS A 13 -7.745 -9.108 -4.857 1.00 0.00 C ATOM 186 CD LYS A 13 -7.722 -9.541 -3.390 1.00 0.00 C ATOM 187 CE LYS A 13 -6.968 -8.580 -2.470 1.00 0.00 C ATOM 188 NZ LYS A 13 -5.976 -9.286 -1.644 1.00 0.00 N ATOM 0 H LYS A 13 -4.621 -7.480 -6.796 1.00 0.00 H new ATOM 0 HA LYS A 13 -5.412 -8.155 -4.179 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -6.634 -9.255 -6.695 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -6.248 -10.503 -5.527 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -7.913 -8.032 -4.903 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -8.592 -9.585 -5.351 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -8.748 -9.639 -3.034 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -7.265 -10.528 -3.320 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -6.468 -7.819 -3.069 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -7.677 -8.062 -1.824 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -5.496 -8.606 -1.021 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -6.455 -10.007 -1.067 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -5.275 -9.745 -2.260 1.00 0.00 H new ATOM 202 N THR A 14 -2.914 -9.149 -5.256 1.00 0.00 N ATOM 203 CA THR A 14 -1.659 -9.881 -5.035 1.00 0.00 C ATOM 204 C THR A 14 -0.514 -8.890 -4.819 1.00 0.00 C ATOM 205 O THR A 14 -0.596 -7.762 -5.302 1.00 0.00 O ATOM 206 CB THR A 14 -1.283 -10.747 -6.238 1.00 0.00 C ATOM 207 OG1 THR A 14 -1.307 -9.968 -7.438 1.00 0.00 O ATOM 208 CG2 THR A 14 -2.128 -12.019 -6.336 1.00 0.00 C ATOM 0 H THR A 14 -2.791 -8.301 -5.809 1.00 0.00 H new ATOM 0 HA THR A 14 -1.813 -10.516 -4.163 1.00 0.00 H new ATOM 0 HB THR A 14 -0.261 -11.097 -6.093 1.00 0.00 H new ATOM 0 HG1 THR A 14 -1.063 -10.534 -8.200 1.00 0.00 H new ATOM 0 HG21 THR A 14 -1.818 -12.595 -7.208 1.00 0.00 H new ATOM 0 HG22 THR A 14 -1.989 -12.619 -5.436 1.00 0.00 H new ATOM 0 HG23 THR A 14 -3.180 -11.750 -6.434 1.00 0.00 H new ATOM 216 N HIS A 15 0.678 -9.413 -4.547 1.00 0.00 N ATOM 217 CA HIS A 15 1.837 -8.538 -4.319 1.00 0.00 C ATOM 218 C HIS A 15 2.535 -8.208 -5.640 1.00 0.00 C ATOM 219 O HIS A 15 3.403 -7.338 -5.701 1.00 0.00 O ATOM 220 CB HIS A 15 2.740 -9.242 -3.306 1.00 0.00 C ATOM 221 CG HIS A 15 3.993 -9.933 -3.848 1.00 0.00 C ATOM 222 ND1 HIS A 15 5.133 -9.342 -4.193 1.00 0.00 N ATOM 223 CD2 HIS A 15 3.998 -11.146 -4.395 1.00 0.00 C ATOM 224 CE1 HIS A 15 5.806 -10.158 -4.999 1.00 0.00 C ATOM 225 NE2 HIS A 15 5.067 -11.248 -5.180 1.00 0.00 N ATOM 0 H HIS A 15 0.871 -10.412 -4.479 1.00 0.00 H new ATOM 0 HA HIS A 15 1.540 -7.572 -3.910 1.00 0.00 H new ATOM 0 HB2 HIS A 15 3.053 -8.507 -2.565 1.00 0.00 H new ATOM 0 HB3 HIS A 15 2.143 -9.988 -2.782 1.00 0.00 H new ATOM 0 HD1 HIS A 15 5.440 -8.418 -3.890 1.00 0.00 H new ATOM 0 HD2 HIS A 15 3.260 -11.917 -4.230 1.00 0.00 H new ATOM 0 HE1 HIS A 15 6.778 -9.969 -5.429 1.00 0.00 H new ATOM 0 HE2 HIS A 15 5.281 -12.023 -5.808 1.00 0.00 H new ATOM 234 N ASP A 16 2.296 -9.078 -6.616 1.00 0.00 N ATOM 235 CA ASP A 16 2.796 -9.110 -7.998 1.00 0.00 C ATOM 236 C ASP A 16 2.278 -7.901 -8.778 1.00 0.00 C ATOM 237 O ASP A 16 2.952 -7.429 -9.694 1.00 0.00 O ATOM 238 CB ASP A 16 2.402 -10.479 -8.555 1.00 0.00 C ATOM 239 CG ASP A 16 2.852 -11.586 -7.598 1.00 0.00 C ATOM 240 OD1 ASP A 16 4.054 -11.928 -7.622 1.00 0.00 O ATOM 241 OD2 ASP A 16 2.089 -11.856 -6.646 1.00 0.00 O ATOM 0 H ASP A 16 1.677 -9.870 -6.444 1.00 0.00 H new ATOM 0 HA ASP A 16 3.879 -9.014 -8.074 1.00 0.00 H new ATOM 0 HB2 ASP A 16 1.322 -10.526 -8.696 1.00 0.00 H new ATOM 0 HB3 ASP A 16 2.858 -10.627 -9.534 1.00 0.00 H new ATOM 247 N ASP A 17 1.078 -7.429 -8.454 1.00 0.00 N ATOM 248 CA ASP A 17 0.475 -6.247 -9.087 1.00 0.00 C ATOM 249 C ASP A 17 1.275 -5.014 -8.662 1.00 0.00 C ATOM 250 O ASP A 17 1.766 -4.278 -9.516 1.00 0.00 O ATOM 251 CB ASP A 17 -0.980 -6.094 -8.637 1.00 0.00 C ATOM 252 CG ASP A 17 -1.604 -4.761 -9.052 1.00 0.00 C ATOM 253 OD1 ASP A 17 -1.394 -3.766 -8.325 1.00 0.00 O ATOM 254 OD2 ASP A 17 -2.396 -4.741 -10.020 1.00 0.00 O ATOM 0 H ASP A 17 0.487 -7.855 -7.740 1.00 0.00 H new ATOM 0 HA ASP A 17 0.494 -6.357 -10.171 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -1.570 -6.909 -9.055 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -1.029 -6.188 -7.552 1.00 0.00 H new ATOM 260 N CYS A 18 1.810 -5.146 -7.451 1.00 0.00 N ATOM 261 CA CYS A 18 2.634 -4.153 -6.748 1.00 0.00 C ATOM 262 C CYS A 18 4.103 -4.494 -7.005 1.00 0.00 C ATOM 263 O CYS A 18 5.006 -4.196 -6.225 1.00 0.00 O ATOM 264 CB CYS A 18 2.360 -4.293 -5.248 1.00 0.00 C ATOM 265 SG CYS A 18 0.617 -4.353 -4.696 1.00 0.00 S ATOM 0 H CYS A 18 1.676 -5.993 -6.899 1.00 0.00 H new ATOM 0 HA CYS A 18 2.409 -3.142 -7.088 1.00 0.00 H new ATOM 0 HB2 CYS A 18 2.851 -5.202 -4.902 1.00 0.00 H new ATOM 0 HB3 CYS A 18 2.842 -3.457 -4.741 1.00 0.00 H new ATOM 271 N SER A 19 4.374 -4.989 -8.211 1.00 0.00 N ATOM 272 CA SER A 19 5.689 -5.402 -8.723 1.00 0.00 C ATOM 273 C SER A 19 6.865 -4.432 -8.599 1.00 0.00 C ATOM 274 O SER A 19 7.871 -4.798 -7.993 1.00 0.00 O ATOM 275 CB SER A 19 5.555 -5.812 -10.191 1.00 0.00 C ATOM 276 OG SER A 19 4.871 -4.797 -10.929 1.00 0.00 O ATOM 0 H SER A 19 3.638 -5.123 -8.904 1.00 0.00 H new ATOM 0 HA SER A 19 5.958 -6.219 -8.054 1.00 0.00 H new ATOM 0 HB2 SER A 19 6.543 -5.980 -10.620 1.00 0.00 H new ATOM 0 HB3 SER A 19 5.011 -6.754 -10.264 1.00 0.00 H new ATOM 0 HG SER A 19 4.793 -5.071 -11.867 1.00 0.00 H new ATOM 282 N GLY A 20 6.642 -3.175 -8.972 1.00 0.00 N ATOM 283 CA GLY A 20 7.681 -2.136 -8.915 1.00 0.00 C ATOM 284 C GLY A 20 7.917 -1.514 -7.536 1.00 0.00 C ATOM 285 O GLY A 20 8.668 -0.547 -7.419 1.00 0.00 O ATOM 0 H GLY A 20 5.743 -2.843 -9.321 1.00 0.00 H new ATOM 0 HA2 GLY A 20 8.619 -2.566 -9.266 1.00 0.00 H new ATOM 0 HA3 GLY A 20 7.414 -1.341 -9.612 1.00 0.00 H new ATOM 289 N ALA A 21 7.142 -1.963 -6.553 1.00 0.00 N ATOM 290 CA ALA A 21 7.199 -1.516 -5.155 1.00 0.00 C ATOM 291 C ALA A 21 8.452 -1.949 -4.391 1.00 0.00 C ATOM 292 O ALA A 21 9.070 -2.974 -4.676 1.00 0.00 O ATOM 293 CB ALA A 21 5.990 -2.079 -4.404 1.00 0.00 C ATOM 0 H ALA A 21 6.428 -2.675 -6.709 1.00 0.00 H new ATOM 0 HA ALA A 21 7.210 -0.427 -5.199 1.00 0.00 H new ATOM 0 HB1 ALA A 21 6.023 -1.753 -3.365 1.00 0.00 H new ATOM 0 HB2 ALA A 21 5.073 -1.718 -4.869 1.00 0.00 H new ATOM 0 HB3 ALA A 21 6.012 -3.168 -4.443 1.00 0.00 H new ATOM 299 N TRP A 22 8.582 -1.295 -3.240 1.00 0.00 N ATOM 300 CA TRP A 22 9.655 -1.473 -2.250 1.00 0.00 C ATOM 301 C TRP A 22 9.150 -1.453 -0.807 1.00 0.00 C ATOM 302 O TRP A 22 9.646 -2.193 0.041 1.00 0.00 O ATOM 303 CB TRP A 22 10.819 -0.496 -2.437 1.00 0.00 C ATOM 304 CG TRP A 22 10.419 0.973 -2.588 1.00 0.00 C ATOM 305 CD1 TRP A 22 10.340 1.617 -3.749 1.00 0.00 C ATOM 306 CD2 TRP A 22 10.365 1.928 -1.580 1.00 0.00 C ATOM 307 NE1 TRP A 22 10.250 2.927 -3.538 1.00 0.00 N ATOM 308 CE2 TRP A 22 10.317 3.156 -2.229 1.00 0.00 C ATOM 309 CE3 TRP A 22 10.328 1.877 -0.191 1.00 0.00 C ATOM 310 CZ2 TRP A 22 10.323 4.335 -1.494 1.00 0.00 C ATOM 311 CZ3 TRP A 22 10.239 3.055 0.542 1.00 0.00 C ATOM 312 CH2 TRP A 22 10.291 4.284 -0.105 1.00 0.00 C ATOM 0 H TRP A 22 7.907 -0.586 -2.952 1.00 0.00 H new ATOM 0 HA TRP A 22 10.043 -2.473 -2.442 1.00 0.00 H new ATOM 0 HB2 TRP A 22 11.490 -0.587 -1.583 1.00 0.00 H new ATOM 0 HB3 TRP A 22 11.385 -0.794 -3.320 1.00 0.00 H new ATOM 0 HD1 TRP A 22 10.348 1.145 -4.721 1.00 0.00 H new ATOM 0 HE1 TRP A 22 10.147 3.639 -4.261 1.00 0.00 H new ATOM 0 HE3 TRP A 22 10.368 0.925 0.317 1.00 0.00 H new ATOM 0 HZ2 TRP A 22 10.352 5.289 -2.000 1.00 0.00 H new ATOM 0 HZ3 TRP A 22 10.129 3.015 1.616 1.00 0.00 H new ATOM 0 HH2 TRP A 22 10.307 5.198 0.470 1.00 0.00 H new ATOM 323 N PHE A 23 8.099 -0.679 -0.550 1.00 0.00 N ATOM 324 CA PHE A 23 7.471 -0.548 0.773 1.00 0.00 C ATOM 325 C PHE A 23 6.140 -1.297 0.684 1.00 0.00 C ATOM 326 O PHE A 23 6.009 -2.387 1.239 1.00 0.00 O ATOM 327 CB PHE A 23 7.273 0.919 1.161 1.00 0.00 C ATOM 328 CG PHE A 23 7.305 1.112 2.679 1.00 0.00 C ATOM 329 CD1 PHE A 23 8.533 1.191 3.325 1.00 0.00 C ATOM 330 CD2 PHE A 23 6.146 1.438 3.374 1.00 0.00 C ATOM 331 CE1 PHE A 23 8.614 1.660 4.631 1.00 0.00 C ATOM 332 CE2 PHE A 23 6.224 1.913 4.678 1.00 0.00 C ATOM 333 CZ PHE A 23 7.460 2.046 5.303 1.00 0.00 C ATOM 0 H PHE A 23 7.647 -0.111 -1.267 1.00 0.00 H new ATOM 0 HA PHE A 23 8.105 -0.969 1.553 1.00 0.00 H new ATOM 0 HB2 PHE A 23 8.053 1.526 0.700 1.00 0.00 H new ATOM 0 HB3 PHE A 23 6.320 1.274 0.769 1.00 0.00 H new ATOM 0 HD1 PHE A 23 9.431 0.886 2.808 1.00 0.00 H new ATOM 0 HD2 PHE A 23 5.183 1.322 2.900 1.00 0.00 H new ATOM 0 HE1 PHE A 23 9.573 1.724 5.123 1.00 0.00 H new ATOM 0 HE2 PHE A 23 5.322 2.180 5.208 1.00 0.00 H new ATOM 0 HZ PHE A 23 7.522 2.447 6.304 1.00 0.00 H new ATOM 343 N CYS A 24 5.236 -0.812 -0.164 1.00 0.00 N ATOM 344 CA CYS A 24 3.909 -1.404 -0.387 1.00 0.00 C ATOM 345 C CYS A 24 3.904 -2.496 -1.459 1.00 0.00 C ATOM 346 O CYS A 24 2.882 -2.755 -2.092 1.00 0.00 O ATOM 347 CB CYS A 24 2.893 -0.295 -0.662 1.00 0.00 C ATOM 348 SG CYS A 24 2.678 0.840 0.757 1.00 0.00 S ATOM 0 H CYS A 24 5.404 0.020 -0.729 1.00 0.00 H new ATOM 0 HA CYS A 24 3.615 -1.923 0.525 1.00 0.00 H new ATOM 0 HB2 CYS A 24 3.213 0.277 -1.533 1.00 0.00 H new ATOM 0 HB3 CYS A 24 1.931 -0.744 -0.911 1.00 0.00 H new ATOM 354 N GLN A 25 4.820 -3.432 -1.226 1.00 0.00 N ATOM 355 CA GLN A 25 5.084 -4.604 -2.074 1.00 0.00 C ATOM 356 C GLN A 25 4.070 -5.750 -2.043 1.00 0.00 C ATOM 357 O GLN A 25 4.245 -6.746 -2.743 1.00 0.00 O ATOM 358 CB GLN A 25 6.425 -5.173 -1.607 1.00 0.00 C ATOM 359 CG GLN A 25 7.536 -5.182 -2.659 1.00 0.00 C ATOM 360 CD GLN A 25 7.238 -6.004 -3.915 1.00 0.00 C ATOM 361 OE1 GLN A 25 6.663 -7.091 -3.914 1.00 0.00 O ATOM 362 NE2 GLN A 25 7.778 -5.501 -5.022 1.00 0.00 N ATOM 0 H GLN A 25 5.428 -3.398 -0.407 1.00 0.00 H new ATOM 0 HA GLN A 25 5.045 -4.236 -3.099 1.00 0.00 H new ATOM 0 HB2 GLN A 25 6.766 -4.595 -0.748 1.00 0.00 H new ATOM 0 HB3 GLN A 25 6.267 -6.195 -1.262 1.00 0.00 H new ATOM 0 HG2 GLN A 25 7.740 -4.154 -2.957 1.00 0.00 H new ATOM 0 HG3 GLN A 25 8.446 -5.567 -2.200 1.00 0.00 H new ATOM 0 HE21 GLN A 25 8.249 -4.597 -4.994 1.00 0.00 H new ATOM 0 HE22 GLN A 25 7.721 -6.020 -5.898 1.00 0.00 H new ATOM 371 N ALA A 26 3.025 -5.632 -1.229 1.00 0.00 N ATOM 372 CA ALA A 26 1.984 -6.662 -1.106 1.00 0.00 C ATOM 373 C ALA A 26 0.572 -6.073 -1.097 1.00 0.00 C ATOM 374 O ALA A 26 0.309 -5.058 -0.456 1.00 0.00 O ATOM 375 CB ALA A 26 2.181 -7.443 0.194 1.00 0.00 C ATOM 0 H ALA A 26 2.871 -4.819 -0.632 1.00 0.00 H new ATOM 0 HA ALA A 26 2.081 -7.311 -1.977 1.00 0.00 H new ATOM 0 HB1 ALA A 26 1.407 -8.206 0.281 1.00 0.00 H new ATOM 0 HB2 ALA A 26 3.161 -7.920 0.187 1.00 0.00 H new ATOM 0 HB3 ALA A 26 2.115 -6.761 1.042 1.00 0.00 H new ATOM 381 N CYS A 27 -0.315 -6.669 -1.892 1.00 0.00 N ATOM 382 CA CYS A 27 -1.706 -6.197 -1.947 1.00 0.00 C ATOM 383 C CYS A 27 -2.507 -7.064 -0.974 1.00 0.00 C ATOM 384 O CYS A 27 -3.222 -7.986 -1.366 1.00 0.00 O ATOM 385 CB CYS A 27 -2.178 -6.220 -3.403 1.00 0.00 C ATOM 386 SG CYS A 27 -3.365 -4.861 -3.709 1.00 0.00 S ATOM 0 H CYS A 27 -0.107 -7.463 -2.497 1.00 0.00 H new ATOM 0 HA CYS A 27 -1.837 -5.163 -1.629 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.322 -6.122 -4.071 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.647 -7.178 -3.625 1.00 0.00 H new ATOM 392 N TRP A 28 -2.772 -6.389 0.141 1.00 0.00 N ATOM 393 CA TRP A 28 -3.486 -6.928 1.307 1.00 0.00 C ATOM 394 C TRP A 28 -4.967 -7.273 1.139 1.00 0.00 C ATOM 395 O TRP A 28 -5.609 -6.962 0.137 1.00 0.00 O ATOM 396 CB TRP A 28 -3.419 -5.942 2.473 1.00 0.00 C ATOM 397 CG TRP A 28 -2.028 -5.753 3.081 1.00 0.00 C ATOM 398 CD1 TRP A 28 -0.873 -5.800 2.422 1.00 0.00 C ATOM 399 CD2 TRP A 28 -1.740 -5.571 4.428 1.00 0.00 C ATOM 400 NE1 TRP A 28 0.127 -5.699 3.293 1.00 0.00 N ATOM 401 CE2 TRP A 28 -0.354 -5.558 4.525 1.00 0.00 C ATOM 402 CE3 TRP A 28 -2.502 -5.362 5.572 1.00 0.00 C ATOM 403 CZ2 TRP A 28 0.281 -5.362 5.746 1.00 0.00 C ATOM 404 CZ3 TRP A 28 -1.872 -5.150 6.793 1.00 0.00 C ATOM 405 CH2 TRP A 28 -0.485 -5.156 6.887 1.00 0.00 C ATOM 0 H TRP A 28 -2.488 -5.418 0.267 1.00 0.00 H new ATOM 0 HA TRP A 28 -2.962 -7.869 1.475 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -3.784 -4.973 2.132 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -4.098 -6.281 3.255 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -0.765 -5.903 1.352 1.00 0.00 H new ATOM 0 HE1 TRP A 28 1.118 -5.726 3.052 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -3.580 -5.364 5.512 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 1.359 -5.370 5.807 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -2.467 -4.979 7.678 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -0.005 -5.001 7.842 1.00 0.00 H new ATOM 416 N ASN A 29 -5.274 -8.308 1.914 1.00 0.00 N ATOM 417 CA ASN A 29 -6.609 -8.915 2.009 1.00 0.00 C ATOM 418 C ASN A 29 -7.753 -7.985 2.420 1.00 0.00 C ATOM 419 O ASN A 29 -8.382 -7.410 1.535 1.00 0.00 O ATOM 420 CB ASN A 29 -6.573 -10.255 2.748 1.00 0.00 C ATOM 421 CG ASN A 29 -5.928 -11.324 1.865 1.00 0.00 C ATOM 422 OD1 ASN A 29 -5.828 -11.205 0.644 1.00 0.00 O ATOM 423 ND2 ASN A 29 -5.386 -12.361 2.497 1.00 0.00 N ATOM 0 H ASN A 29 -4.586 -8.765 2.513 1.00 0.00 H new ATOM 0 HA ASN A 29 -6.886 -9.133 0.978 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -6.012 -10.152 3.677 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -7.585 -10.557 3.019 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -4.879 -13.072 1.969 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -5.477 -12.446 3.509 1.00 0.00 H new ATOM 430 N SER A 30 -7.760 -7.589 3.690 1.00 0.00 N ATOM 431 CA SER A 30 -8.800 -6.697 4.225 1.00 0.00 C ATOM 432 C SER A 30 -8.748 -5.302 3.598 1.00 0.00 C ATOM 433 O SER A 30 -9.764 -4.811 3.109 1.00 0.00 O ATOM 434 CB SER A 30 -8.662 -6.571 5.743 1.00 0.00 C ATOM 435 OG SER A 30 -7.354 -6.082 6.052 1.00 0.00 O ATOM 0 H SER A 30 -7.058 -7.870 4.374 1.00 0.00 H new ATOM 0 HA SER A 30 -9.761 -7.145 3.972 1.00 0.00 H new ATOM 0 HB2 SER A 30 -9.420 -5.893 6.135 1.00 0.00 H new ATOM 0 HB3 SER A 30 -8.824 -7.539 6.218 1.00 0.00 H new ATOM 0 HG SER A 30 -7.258 -5.997 7.024 1.00 0.00 H new ATOM 441 N ALA A 31 -7.527 -4.855 3.316 1.00 0.00 N ATOM 442 CA ALA A 31 -7.315 -3.535 2.706 1.00 0.00 C ATOM 443 C ALA A 31 -7.556 -3.517 1.195 1.00 0.00 C ATOM 444 O ALA A 31 -8.386 -2.711 0.777 1.00 0.00 O ATOM 445 CB ALA A 31 -5.890 -3.069 3.013 1.00 0.00 C ATOM 0 H ALA A 31 -6.671 -5.380 3.497 1.00 0.00 H new ATOM 0 HA ALA A 31 -8.049 -2.856 3.140 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -5.723 -2.090 2.564 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -5.754 -3.002 4.092 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -5.177 -3.783 2.601 1.00 0.00 H new ATOM 451 N ARG A 32 -7.186 -4.589 0.500 1.00 0.00 N ATOM 452 CA ARG A 32 -7.312 -4.786 -0.951 1.00 0.00 C ATOM 453 C ARG A 32 -6.493 -3.788 -1.774 1.00 0.00 C ATOM 454 O ARG A 32 -6.651 -3.665 -2.987 1.00 0.00 O ATOM 455 CB ARG A 32 -8.769 -4.733 -1.416 1.00 0.00 C ATOM 456 CG ARG A 32 -9.627 -5.894 -0.910 1.00 0.00 C ATOM 457 CD ARG A 32 -11.059 -5.429 -0.641 1.00 0.00 C ATOM 458 NE ARG A 32 -11.051 -4.478 0.480 1.00 0.00 N ATOM 459 CZ ARG A 32 -11.627 -3.270 0.533 1.00 0.00 C ATOM 460 NH1 ARG A 32 -12.016 -2.618 -0.571 1.00 0.00 N ATOM 461 NH2 ARG A 32 -11.529 -2.560 1.666 1.00 0.00 N ATOM 0 H ARG A 32 -6.763 -5.396 0.958 1.00 0.00 H new ATOM 0 HA ARG A 32 -6.909 -5.783 -1.128 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -9.212 -3.795 -1.082 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -8.792 -4.726 -2.506 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -9.632 -6.697 -1.647 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -9.194 -6.302 0.003 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -11.475 -4.958 -1.531 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -11.694 -6.283 -0.406 1.00 0.00 H new ATOM 0 HE ARG A 32 -10.547 -4.773 1.316 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -11.876 -3.041 -1.489 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -12.452 -1.699 -0.494 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -11.023 -2.942 2.465 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -11.960 -1.638 1.729 1.00 0.00 H new ATOM 475 N THR A 33 -5.441 -3.288 -1.130 1.00 0.00 N ATOM 476 CA THR A 33 -4.518 -2.299 -1.703 1.00 0.00 C ATOM 477 C THR A 33 -3.060 -2.588 -1.344 1.00 0.00 C ATOM 478 O THR A 33 -2.789 -3.456 -0.516 1.00 0.00 O ATOM 479 CB THR A 33 -4.897 -0.928 -1.139 1.00 0.00 C ATOM 480 OG1 THR A 33 -4.906 -1.009 0.288 1.00 0.00 O ATOM 481 CG2 THR A 33 -6.251 -0.420 -1.639 1.00 0.00 C ATOM 0 H THR A 33 -5.198 -3.561 -0.178 1.00 0.00 H new ATOM 0 HA THR A 33 -4.603 -2.336 -2.789 1.00 0.00 H new ATOM 0 HB THR A 33 -4.154 -0.211 -1.489 1.00 0.00 H new ATOM 0 HG1 THR A 33 -5.146 -0.136 0.664 1.00 0.00 H new ATOM 0 HG21 THR A 33 -6.458 0.556 -1.201 1.00 0.00 H new ATOM 0 HG22 THR A 33 -6.228 -0.332 -2.725 1.00 0.00 H new ATOM 0 HG23 THR A 33 -7.033 -1.121 -1.348 1.00 0.00 H new ATOM 489 N CYS A 34 -2.190 -2.115 -2.233 1.00 0.00 N ATOM 490 CA CYS A 34 -0.729 -2.240 -2.126 1.00 0.00 C ATOM 491 C CYS A 34 -0.161 -1.580 -0.867 1.00 0.00 C ATOM 492 O CYS A 34 -0.320 -0.377 -0.670 1.00 0.00 O ATOM 493 CB CYS A 34 0.009 -1.643 -3.324 1.00 0.00 C ATOM 494 SG CYS A 34 -0.128 -2.471 -4.950 1.00 0.00 S ATOM 0 H CYS A 34 -2.485 -1.619 -3.074 1.00 0.00 H new ATOM 0 HA CYS A 34 -0.563 -3.317 -2.086 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -0.338 -0.617 -3.447 1.00 0.00 H new ATOM 0 HB3 CYS A 34 1.067 -1.593 -3.068 1.00 0.00 H new ATOM 500 N GLY A 35 -0.051 -2.467 0.118 1.00 0.00 N ATOM 501 CA GLY A 35 0.456 -2.280 1.486 1.00 0.00 C ATOM 502 C GLY A 35 1.865 -2.851 1.647 1.00 0.00 C ATOM 503 O GLY A 35 2.306 -3.594 0.771 1.00 0.00 O ATOM 0 H GLY A 35 -0.342 -3.433 -0.031 1.00 0.00 H new ATOM 0 HA2 GLY A 35 0.463 -1.218 1.730 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -0.217 -2.765 2.193 1.00 0.00 H new ATOM 507 N PRO A 36 2.437 -2.804 2.847 1.00 0.00 N ATOM 508 CA PRO A 36 3.787 -3.329 3.096 1.00 0.00 C ATOM 509 C PRO A 36 3.816 -4.836 2.829 1.00 0.00 C ATOM 510 O PRO A 36 2.800 -5.514 2.963 1.00 0.00 O ATOM 511 CB PRO A 36 4.123 -3.006 4.553 1.00 0.00 C ATOM 512 CG PRO A 36 2.802 -2.621 5.222 1.00 0.00 C ATOM 513 CD PRO A 36 1.746 -2.542 4.118 1.00 0.00 C ATOM 0 HA PRO A 36 4.526 -2.877 2.435 1.00 0.00 H new ATOM 0 HB2 PRO A 36 4.574 -3.866 5.048 1.00 0.00 H new ATOM 0 HB3 PRO A 36 4.843 -2.190 4.615 1.00 0.00 H new ATOM 0 HG2 PRO A 36 2.520 -3.360 5.972 1.00 0.00 H new ATOM 0 HG3 PRO A 36 2.895 -1.664 5.736 1.00 0.00 H new ATOM 0 HD2 PRO A 36 0.956 -3.274 4.286 1.00 0.00 H new ATOM 0 HD3 PRO A 36 1.273 -1.560 4.105 1.00 0.00 H new ATOM 521 N TYR A 37 5.015 -5.389 2.663 1.00 0.00 N ATOM 522 CA TYR A 37 5.153 -6.826 2.387 1.00 0.00 C ATOM 523 C TYR A 37 4.854 -7.845 3.490 1.00 0.00 C ATOM 524 O TYR A 37 4.796 -9.041 3.212 1.00 0.00 O ATOM 525 CB TYR A 37 6.555 -7.038 1.813 1.00 0.00 C ATOM 526 CG TYR A 37 6.618 -8.290 0.936 1.00 0.00 C ATOM 527 CD1 TYR A 37 5.698 -8.435 -0.097 1.00 0.00 C ATOM 528 CD2 TYR A 37 7.298 -9.400 1.421 1.00 0.00 C ATOM 529 CE1 TYR A 37 5.388 -9.697 -0.589 1.00 0.00 C ATOM 530 CE2 TYR A 37 7.010 -10.664 0.921 1.00 0.00 C ATOM 531 CZ TYR A 37 6.030 -10.808 -0.054 1.00 0.00 C ATOM 532 OH TYR A 37 5.527 -12.036 -0.348 1.00 0.00 O ATOM 0 H TYR A 37 5.896 -4.877 2.713 1.00 0.00 H new ATOM 0 HA TYR A 37 4.340 -7.051 1.696 1.00 0.00 H new ATOM 0 HB2 TYR A 37 6.845 -6.166 1.226 1.00 0.00 H new ATOM 0 HB3 TYR A 37 7.273 -7.127 2.628 1.00 0.00 H new ATOM 0 HD1 TYR A 37 5.222 -7.562 -0.519 1.00 0.00 H new ATOM 0 HD2 TYR A 37 8.050 -9.281 2.187 1.00 0.00 H new ATOM 0 HE1 TYR A 37 4.658 -9.813 -1.376 1.00 0.00 H new ATOM 0 HE2 TYR A 37 7.544 -11.528 1.287 1.00 0.00 H new ATOM 0 HH TYR A 37 6.070 -12.725 0.089 1.00 0.00 H new