USER MOD reduce.3.24.130724 H: found=0, std=0, add=246, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 246 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 20 THR OG1 : rot 39:sc= 0.608 USER MOD Set 1.2: A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ -169:sc=-0.000598 (180deg=-0.114) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 ASN : amide:sc= 0.344 K(o=0.34,f=-6.1!) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 29 CYS SG : rot 83:sc= 0.283 USER MOD Single : A 30 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 33 SER OG : rot 180:sc= -0.0594 USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 SER OG : rot 180:sc= -0.0429 USER MOD ----------------------------------------------------------------- ATOM 83 N CYS A 6 -13.104 -1.327 0.305 1.00 0.00 N ATOM 84 CA CYS A 6 -11.790 -1.837 -0.053 1.00 0.00 C ATOM 85 C CYS A 6 -11.763 -3.383 -0.139 1.00 0.00 C ATOM 86 O CYS A 6 -12.548 -4.061 0.537 1.00 0.00 O ATOM 87 CB CYS A 6 -10.793 -1.311 0.990 1.00 0.00 C ATOM 88 SG CYS A 6 -10.275 0.420 0.796 1.00 0.00 S ATOM 0 HA CYS A 6 -11.519 -1.488 -1.049 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -11.237 -1.428 1.979 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -9.904 -1.941 0.963 1.00 0.00 H new ATOM 93 N PRO A 7 -10.847 -3.956 -0.945 1.00 0.00 N ATOM 94 CA PRO A 7 -10.723 -5.399 -1.129 1.00 0.00 C ATOM 95 C PRO A 7 -10.165 -6.090 0.124 1.00 0.00 C ATOM 96 O PRO A 7 -9.482 -5.472 0.947 1.00 0.00 O ATOM 97 CB PRO A 7 -9.789 -5.567 -2.334 1.00 0.00 C ATOM 98 CG PRO A 7 -8.928 -4.306 -2.323 1.00 0.00 C ATOM 99 CD PRO A 7 -9.853 -3.247 -1.730 1.00 0.00 C ATOM 0 HA PRO A 7 -11.692 -5.868 -1.300 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -9.179 -6.466 -2.242 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -10.351 -5.657 -3.264 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -8.030 -4.438 -1.719 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -8.600 -4.036 -3.327 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -9.294 -2.549 -1.107 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -10.327 -2.662 -2.518 1.00 0.00 H new ATOM 107 N LYS A 8 -10.409 -7.401 0.234 1.00 0.00 N ATOM 108 CA LYS A 8 -9.943 -8.270 1.328 1.00 0.00 C ATOM 109 C LYS A 8 -8.917 -9.333 0.891 1.00 0.00 C ATOM 110 O LYS A 8 -8.493 -10.167 1.691 1.00 0.00 O ATOM 111 CB LYS A 8 -11.179 -8.870 2.026 1.00 0.00 C ATOM 112 CG LYS A 8 -10.903 -9.088 3.517 1.00 0.00 C ATOM 113 CD LYS A 8 -12.009 -9.906 4.201 1.00 0.00 C ATOM 114 CE LYS A 8 -11.621 -10.300 5.634 1.00 0.00 C ATOM 115 NZ LYS A 8 -10.517 -11.299 5.662 1.00 0.00 N ATOM 0 H LYS A 8 -10.957 -7.908 -0.461 1.00 0.00 H new ATOM 0 HA LYS A 8 -9.382 -7.663 2.039 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -12.033 -8.204 1.902 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -11.444 -9.818 1.557 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -9.948 -9.601 3.636 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -10.810 -8.121 4.012 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -12.932 -9.326 4.220 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -12.210 -10.805 3.618 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -11.317 -9.410 6.184 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -12.492 -10.709 6.145 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -10.413 -11.674 6.626 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -10.737 -12.078 5.009 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -9.629 -10.843 5.370 1.00 0.00 H new ATOM 129 N ILE A 9 -8.505 -9.304 -0.377 1.00 0.00 N ATOM 130 CA ILE A 9 -7.468 -10.184 -0.934 1.00 0.00 C ATOM 131 C ILE A 9 -6.096 -9.806 -0.357 1.00 0.00 C ATOM 132 O ILE A 9 -5.792 -8.636 -0.106 1.00 0.00 O ATOM 133 CB ILE A 9 -7.442 -10.155 -2.485 1.00 0.00 C ATOM 134 CG1 ILE A 9 -8.832 -10.381 -3.132 1.00 0.00 C ATOM 135 CG2 ILE A 9 -6.500 -11.243 -3.042 1.00 0.00 C ATOM 136 CD1 ILE A 9 -9.650 -9.105 -3.373 1.00 0.00 C ATOM 0 H ILE A 9 -8.889 -8.655 -1.063 1.00 0.00 H new ATOM 0 HA ILE A 9 -7.710 -11.206 -0.644 1.00 0.00 H new ATOM 0 HB ILE A 9 -7.093 -9.154 -2.740 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -8.694 -10.891 -4.085 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -9.409 -11.049 -2.493 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -6.500 -11.201 -4.131 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -5.489 -11.073 -2.672 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -6.845 -12.224 -2.717 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -10.605 -9.366 -3.828 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -9.826 -8.601 -2.423 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -9.100 -8.441 -4.039 1.00 0.00 H new ATOM 148 N LEU A 10 -5.258 -10.822 -0.179 1.00 0.00 N ATOM 149 CA LEU A 10 -3.875 -10.746 0.291 1.00 0.00 C ATOM 150 C LEU A 10 -2.958 -10.279 -0.863 1.00 0.00 C ATOM 151 O LEU A 10 -2.230 -11.075 -1.461 1.00 0.00 O ATOM 152 CB LEU A 10 -3.522 -12.124 0.901 1.00 0.00 C ATOM 153 CG LEU A 10 -2.412 -12.109 1.970 1.00 0.00 C ATOM 154 CD1 LEU A 10 -2.384 -13.454 2.699 1.00 0.00 C ATOM 155 CD2 LEU A 10 -1.011 -11.876 1.406 1.00 0.00 C ATOM 0 H LEU A 10 -5.543 -11.783 -0.371 1.00 0.00 H new ATOM 0 HA LEU A 10 -3.730 -10.002 1.074 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -4.423 -12.548 1.343 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -3.218 -12.792 0.095 1.00 0.00 H new ATOM 0 HG LEU A 10 -2.655 -11.278 2.632 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -1.599 -13.442 3.455 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -3.347 -13.628 3.179 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -2.186 -14.252 1.983 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -0.286 -11.879 2.220 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -0.767 -12.669 0.699 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -0.980 -10.913 0.896 1.00 0.00 H new ATOM 167 N LYS A 11 -3.021 -8.982 -1.201 1.00 0.00 N ATOM 168 CA LYS A 11 -2.249 -8.336 -2.282 1.00 0.00 C ATOM 169 C LYS A 11 -1.528 -7.062 -1.791 1.00 0.00 C ATOM 170 O LYS A 11 -1.834 -5.965 -2.261 1.00 0.00 O ATOM 171 CB LYS A 11 -3.182 -8.105 -3.499 1.00 0.00 C ATOM 172 CG LYS A 11 -3.210 -9.287 -4.484 1.00 0.00 C ATOM 173 CD LYS A 11 -1.941 -9.403 -5.352 1.00 0.00 C ATOM 174 CE LYS A 11 -1.806 -8.234 -6.341 1.00 0.00 C ATOM 175 NZ LYS A 11 -0.566 -8.341 -7.157 1.00 0.00 N ATOM 0 H LYS A 11 -3.632 -8.327 -0.713 1.00 0.00 H new ATOM 0 HA LYS A 11 -1.443 -8.994 -2.607 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -4.194 -7.917 -3.140 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -2.860 -7.208 -4.029 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -3.341 -10.212 -3.923 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -4.077 -9.184 -5.136 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -1.063 -9.434 -4.707 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -1.965 -10.343 -5.904 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -2.674 -8.213 -7.000 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -1.800 -7.292 -5.792 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -0.511 -7.535 -7.812 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 0.264 -8.335 -6.530 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -0.583 -9.228 -7.700 1.00 0.00 H new ATOM 189 N PRO A 12 -0.576 -7.185 -0.843 1.00 0.00 N ATOM 190 CA PRO A 12 0.111 -6.043 -0.244 1.00 0.00 C ATOM 191 C PRO A 12 1.056 -5.341 -1.227 1.00 0.00 C ATOM 192 O PRO A 12 1.371 -5.850 -2.306 1.00 0.00 O ATOM 193 CB PRO A 12 0.835 -6.609 0.980 1.00 0.00 C ATOM 194 CG PRO A 12 1.101 -8.060 0.627 1.00 0.00 C ATOM 195 CD PRO A 12 -0.100 -8.424 -0.246 1.00 0.00 C ATOM 0 HA PRO A 12 -0.590 -5.258 0.040 1.00 0.00 H new ATOM 0 HB2 PRO A 12 1.763 -6.072 1.176 1.00 0.00 H new ATOM 0 HB3 PRO A 12 0.222 -6.525 1.878 1.00 0.00 H new ATOM 0 HG2 PRO A 12 2.042 -8.179 0.090 1.00 0.00 H new ATOM 0 HG3 PRO A 12 1.160 -8.688 1.516 1.00 0.00 H new ATOM 0 HD2 PRO A 12 0.185 -9.140 -1.017 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -0.884 -8.892 0.350 1.00 0.00 H new ATOM 203 N VAL A 13 1.493 -4.141 -0.851 1.00 0.00 N ATOM 204 CA VAL A 13 2.276 -3.203 -1.669 1.00 0.00 C ATOM 205 C VAL A 13 3.240 -2.404 -0.794 1.00 0.00 C ATOM 206 O VAL A 13 2.894 -1.991 0.315 1.00 0.00 O ATOM 207 CB VAL A 13 1.366 -2.227 -2.445 1.00 0.00 C ATOM 208 CG1 VAL A 13 0.461 -2.942 -3.454 1.00 0.00 C ATOM 209 CG2 VAL A 13 0.490 -1.371 -1.521 1.00 0.00 C ATOM 0 H VAL A 13 1.303 -3.773 0.081 1.00 0.00 H new ATOM 0 HA VAL A 13 2.840 -3.797 -2.388 1.00 0.00 H new ATOM 0 HB VAL A 13 2.055 -1.576 -2.983 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -0.157 -2.209 -3.972 1.00 0.00 H new ATOM 0 HG12 VAL A 13 1.075 -3.475 -4.180 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -0.179 -3.651 -2.930 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -0.129 -0.704 -2.121 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -0.150 -2.020 -0.923 1.00 0.00 H new ATOM 0 HG23 VAL A 13 1.126 -0.781 -0.861 1.00 0.00 H new ATOM 219 N CYS A 14 4.434 -2.130 -1.311 1.00 0.00 N ATOM 220 CA CYS A 14 5.419 -1.290 -0.638 1.00 0.00 C ATOM 221 C CYS A 14 5.042 0.178 -0.860 1.00 0.00 C ATOM 222 O CYS A 14 5.107 0.650 -1.994 1.00 0.00 O ATOM 223 CB CYS A 14 6.835 -1.572 -1.166 1.00 0.00 C ATOM 224 SG CYS A 14 8.076 -0.685 -0.193 1.00 0.00 S ATOM 0 H CYS A 14 4.747 -2.487 -2.214 1.00 0.00 H new ATOM 0 HA CYS A 14 5.419 -1.514 0.429 1.00 0.00 H new ATOM 0 HB2 CYS A 14 7.035 -2.643 -1.128 1.00 0.00 H new ATOM 0 HB3 CYS A 14 6.904 -1.272 -2.211 1.00 0.00 H new ATOM 229 N GLY A 15 4.623 0.907 0.176 1.00 0.00 N ATOM 230 CA GLY A 15 4.341 2.344 0.080 1.00 0.00 C ATOM 231 C GLY A 15 5.609 3.202 0.108 1.00 0.00 C ATOM 232 O GLY A 15 6.620 2.814 0.701 1.00 0.00 O ATOM 0 H GLY A 15 4.469 0.519 1.107 1.00 0.00 H new ATOM 0 HA2 GLY A 15 3.795 2.541 -0.842 1.00 0.00 H new ATOM 0 HA3 GLY A 15 3.691 2.638 0.904 1.00 0.00 H new ATOM 236 N SER A 16 5.561 4.400 -0.485 1.00 0.00 N ATOM 237 CA SER A 16 6.734 5.292 -0.568 1.00 0.00 C ATOM 238 C SER A 16 7.162 5.903 0.781 1.00 0.00 C ATOM 239 O SER A 16 8.262 6.448 0.891 1.00 0.00 O ATOM 240 CB SER A 16 6.515 6.376 -1.631 1.00 0.00 C ATOM 241 OG SER A 16 5.420 7.213 -1.308 1.00 0.00 O ATOM 0 H SER A 16 4.719 4.780 -0.918 1.00 0.00 H new ATOM 0 HA SER A 16 7.570 4.661 -0.870 1.00 0.00 H new ATOM 0 HB2 SER A 16 7.418 6.979 -1.727 1.00 0.00 H new ATOM 0 HB3 SER A 16 6.341 5.906 -2.599 1.00 0.00 H new ATOM 0 HG SER A 16 5.311 7.893 -2.006 1.00 0.00 H new ATOM 247 N ASP A 17 6.351 5.750 1.836 1.00 0.00 N ATOM 248 CA ASP A 17 6.696 6.074 3.229 1.00 0.00 C ATOM 249 C ASP A 17 7.746 5.119 3.851 1.00 0.00 C ATOM 250 O ASP A 17 8.350 5.454 4.872 1.00 0.00 O ATOM 251 CB ASP A 17 5.408 6.068 4.070 1.00 0.00 C ATOM 252 CG ASP A 17 5.614 6.654 5.479 1.00 0.00 C ATOM 253 OD1 ASP A 17 5.917 7.867 5.591 1.00 0.00 O ATOM 254 OD2 ASP A 17 5.434 5.918 6.478 1.00 0.00 O ATOM 0 H ASP A 17 5.403 5.385 1.741 1.00 0.00 H new ATOM 0 HA ASP A 17 7.159 7.061 3.228 1.00 0.00 H new ATOM 0 HB2 ASP A 17 4.638 6.640 3.552 1.00 0.00 H new ATOM 0 HB3 ASP A 17 5.041 5.045 4.157 1.00 0.00 H new ATOM 259 N GLY A 18 7.993 3.949 3.242 1.00 0.00 N ATOM 260 CA GLY A 18 9.010 2.976 3.677 1.00 0.00 C ATOM 261 C GLY A 18 8.474 1.739 4.418 1.00 0.00 C ATOM 262 O GLY A 18 9.255 1.037 5.067 1.00 0.00 O ATOM 0 H GLY A 18 7.480 3.645 2.414 1.00 0.00 H new ATOM 0 HA2 GLY A 18 9.564 2.640 2.800 1.00 0.00 H new ATOM 0 HA3 GLY A 18 9.721 3.487 4.327 1.00 0.00 H new ATOM 266 N ARG A 19 7.164 1.463 4.341 1.00 0.00 N ATOM 267 CA ARG A 19 6.477 0.306 4.954 1.00 0.00 C ATOM 268 C ARG A 19 5.482 -0.329 3.970 1.00 0.00 C ATOM 269 O ARG A 19 5.164 0.258 2.935 1.00 0.00 O ATOM 270 CB ARG A 19 5.812 0.780 6.267 1.00 0.00 C ATOM 271 CG ARG A 19 5.456 -0.352 7.250 1.00 0.00 C ATOM 272 CD ARG A 19 5.034 0.168 8.634 1.00 0.00 C ATOM 273 NE ARG A 19 6.134 0.857 9.342 1.00 0.00 N ATOM 274 CZ ARG A 19 7.164 0.318 9.972 1.00 0.00 C ATOM 275 NH1 ARG A 19 7.322 -0.972 10.078 1.00 0.00 N ATOM 276 NH2 ARG A 19 8.072 1.077 10.516 1.00 0.00 N ATOM 0 H ARG A 19 6.521 2.065 3.827 1.00 0.00 H new ATOM 0 HA ARG A 19 7.191 -0.482 5.194 1.00 0.00 H new ATOM 0 HB2 ARG A 19 6.482 1.480 6.766 1.00 0.00 H new ATOM 0 HB3 ARG A 19 4.903 1.329 6.021 1.00 0.00 H new ATOM 0 HG2 ARG A 19 4.647 -0.950 6.830 1.00 0.00 H new ATOM 0 HG3 ARG A 19 6.316 -1.013 7.362 1.00 0.00 H new ATOM 0 HD2 ARG A 19 4.194 0.854 8.520 1.00 0.00 H new ATOM 0 HD3 ARG A 19 4.683 -0.667 9.240 1.00 0.00 H new ATOM 0 HE ARG A 19 6.093 1.876 9.345 1.00 0.00 H new ATOM 0 HH11 ARG A 19 6.637 -1.605 9.666 1.00 0.00 H new ATOM 0 HH12 ARG A 19 8.131 -1.348 10.572 1.00 0.00 H new ATOM 0 HH21 ARG A 19 7.990 2.092 10.457 1.00 0.00 H new ATOM 0 HH22 ARG A 19 8.865 0.656 11.001 1.00 0.00 H new ATOM 290 N THR A 20 4.971 -1.518 4.292 1.00 0.00 N ATOM 291 CA THR A 20 3.897 -2.194 3.543 1.00 0.00 C ATOM 292 C THR A 20 2.567 -2.149 4.297 1.00 0.00 C ATOM 293 O THR A 20 2.531 -2.126 5.528 1.00 0.00 O ATOM 294 CB THR A 20 4.303 -3.632 3.161 1.00 0.00 C ATOM 295 OG1 THR A 20 3.415 -4.174 2.215 1.00 0.00 O ATOM 296 CG2 THR A 20 4.362 -4.634 4.313 1.00 0.00 C ATOM 0 H THR A 20 5.295 -2.054 5.097 1.00 0.00 H new ATOM 0 HA THR A 20 3.746 -1.646 2.613 1.00 0.00 H new ATOM 0 HB THR A 20 5.313 -3.504 2.773 1.00 0.00 H new ATOM 0 HG1 THR A 20 3.157 -3.480 1.573 1.00 0.00 H new ATOM 0 HG21 THR A 20 4.657 -5.611 3.931 1.00 0.00 H new ATOM 0 HG22 THR A 20 5.091 -4.298 5.051 1.00 0.00 H new ATOM 0 HG23 THR A 20 3.380 -4.709 4.781 1.00 0.00 H new ATOM 304 N TYR A 21 1.468 -2.176 3.543 1.00 0.00 N ATOM 305 CA TYR A 21 0.091 -2.286 4.016 1.00 0.00 C ATOM 306 C TYR A 21 -0.576 -3.533 3.410 1.00 0.00 C ATOM 307 O TYR A 21 0.029 -4.202 2.572 1.00 0.00 O ATOM 308 CB TYR A 21 -0.675 -1.019 3.634 1.00 0.00 C ATOM 309 CG TYR A 21 0.016 0.318 3.844 1.00 0.00 C ATOM 310 CD1 TYR A 21 0.792 0.872 2.807 1.00 0.00 C ATOM 311 CD2 TYR A 21 -0.176 1.039 5.039 1.00 0.00 C ATOM 312 CE1 TYR A 21 1.360 2.150 2.957 1.00 0.00 C ATOM 313 CE2 TYR A 21 0.403 2.315 5.196 1.00 0.00 C ATOM 314 CZ TYR A 21 1.170 2.876 4.151 1.00 0.00 C ATOM 315 OH TYR A 21 1.722 4.114 4.280 1.00 0.00 O ATOM 0 H TYR A 21 1.520 -2.118 2.526 1.00 0.00 H new ATOM 0 HA TYR A 21 0.081 -2.391 5.101 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -0.944 -1.095 2.580 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -1.606 -1.007 4.200 1.00 0.00 H new ATOM 0 HD1 TYR A 21 0.951 0.315 1.896 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -0.768 0.614 5.836 1.00 0.00 H new ATOM 0 HE1 TYR A 21 1.944 2.577 2.155 1.00 0.00 H new ATOM 0 HE2 TYR A 21 0.260 2.863 6.115 1.00 0.00 H new ATOM 0 HH TYR A 21 1.498 4.482 5.160 1.00 0.00 H new ATOM 325 N ALA A 22 -1.817 -3.863 3.786 1.00 0.00 N ATOM 326 CA ALA A 22 -2.453 -5.129 3.388 1.00 0.00 C ATOM 327 C ALA A 22 -2.863 -5.188 1.902 1.00 0.00 C ATOM 328 O ALA A 22 -2.945 -6.275 1.327 1.00 0.00 O ATOM 329 CB ALA A 22 -3.669 -5.360 4.294 1.00 0.00 C ATOM 0 H ALA A 22 -2.406 -3.268 4.369 1.00 0.00 H new ATOM 0 HA ALA A 22 -1.714 -5.921 3.509 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -4.157 -6.294 4.017 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -3.344 -5.415 5.333 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -4.372 -4.535 4.177 1.00 0.00 H new ATOM 335 N ASN A 23 -3.112 -4.034 1.275 1.00 0.00 N ATOM 336 CA ASN A 23 -3.405 -3.878 -0.147 1.00 0.00 C ATOM 337 C ASN A 23 -3.170 -2.433 -0.615 1.00 0.00 C ATOM 338 O ASN A 23 -2.747 -1.568 0.154 1.00 0.00 O ATOM 339 CB ASN A 23 -4.840 -4.331 -0.468 1.00 0.00 C ATOM 340 CG ASN A 23 -5.892 -3.679 0.408 1.00 0.00 C ATOM 341 OD1 ASN A 23 -6.110 -2.478 0.350 1.00 0.00 O ATOM 342 ND2 ASN A 23 -6.576 -4.441 1.224 1.00 0.00 N ATOM 0 H ASN A 23 -3.114 -3.143 1.772 1.00 0.00 H new ATOM 0 HA ASN A 23 -2.715 -4.520 -0.696 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -5.058 -4.106 -1.512 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -4.905 -5.413 -0.355 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -7.298 -4.033 1.818 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -6.387 -5.442 1.266 1.00 0.00 H new ATOM 349 N SER A 24 -3.476 -2.159 -1.883 1.00 0.00 N ATOM 350 CA SER A 24 -3.371 -0.828 -2.467 1.00 0.00 C ATOM 351 C SER A 24 -4.434 0.185 -2.023 1.00 0.00 C ATOM 352 O SER A 24 -4.167 1.386 -2.048 1.00 0.00 O ATOM 353 CB SER A 24 -3.352 -0.938 -3.995 1.00 0.00 C ATOM 354 OG SER A 24 -4.530 -1.594 -4.442 1.00 0.00 O ATOM 0 H SER A 24 -3.808 -2.866 -2.539 1.00 0.00 H new ATOM 0 HA SER A 24 -2.434 -0.424 -2.085 1.00 0.00 H new ATOM 0 HB2 SER A 24 -3.286 0.055 -4.440 1.00 0.00 H new ATOM 0 HB3 SER A 24 -2.471 -1.492 -4.319 1.00 0.00 H new ATOM 0 HG SER A 24 -4.516 -1.661 -5.420 1.00 0.00 H new ATOM 360 N CYS A 25 -5.620 -0.266 -1.608 1.00 0.00 N ATOM 361 CA CYS A 25 -6.747 0.569 -1.154 1.00 0.00 C ATOM 362 C CYS A 25 -6.488 1.213 0.214 1.00 0.00 C ATOM 363 O CYS A 25 -6.737 2.393 0.449 1.00 0.00 O ATOM 364 CB CYS A 25 -7.982 -0.324 -1.063 1.00 0.00 C ATOM 365 SG CYS A 25 -9.577 0.529 -1.120 1.00 0.00 S ATOM 0 H CYS A 25 -5.835 -1.262 -1.576 1.00 0.00 H new ATOM 0 HA CYS A 25 -6.885 1.381 -1.868 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -7.947 -1.044 -1.880 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -7.928 -0.893 -0.135 1.00 0.00 H new ATOM 370 N ILE A 26 -5.953 0.417 1.129 1.00 0.00 N ATOM 371 CA ILE A 26 -5.569 0.867 2.478 1.00 0.00 C ATOM 372 C ILE A 26 -4.369 1.818 2.422 1.00 0.00 C ATOM 373 O ILE A 26 -4.354 2.860 3.078 1.00 0.00 O ATOM 374 CB ILE A 26 -5.325 -0.338 3.417 1.00 0.00 C ATOM 375 CG1 ILE A 26 -5.275 0.058 4.907 1.00 0.00 C ATOM 376 CG2 ILE A 26 -4.122 -1.193 3.047 1.00 0.00 C ATOM 377 CD1 ILE A 26 -6.632 0.524 5.453 1.00 0.00 C ATOM 0 H ILE A 26 -5.768 -0.572 0.963 1.00 0.00 H new ATOM 0 HA ILE A 26 -6.400 1.433 2.900 1.00 0.00 H new ATOM 0 HB ILE A 26 -6.204 -0.964 3.264 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -4.928 -0.794 5.492 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -4.543 0.855 5.040 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -4.027 -2.014 3.758 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -4.257 -1.596 2.043 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -3.219 -0.582 3.074 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -6.529 0.788 6.506 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -6.970 1.395 4.892 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -7.361 -0.280 5.350 1.00 0.00 H new ATOM 389 N ALA A 27 -3.402 1.479 1.571 1.00 0.00 N ATOM 390 CA ALA A 27 -2.235 2.309 1.260 1.00 0.00 C ATOM 391 C ALA A 27 -2.643 3.730 0.814 1.00 0.00 C ATOM 392 O ALA A 27 -2.255 4.713 1.450 1.00 0.00 O ATOM 393 CB ALA A 27 -1.363 1.594 0.218 1.00 0.00 C ATOM 0 H ALA A 27 -3.407 0.594 1.063 1.00 0.00 H new ATOM 0 HA ALA A 27 -1.644 2.443 2.166 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -0.495 2.210 -0.014 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -1.031 0.635 0.617 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -1.943 1.428 -0.690 1.00 0.00 H new ATOM 399 N ARG A 28 -3.481 3.845 -0.232 1.00 0.00 N ATOM 400 CA ARG A 28 -3.997 5.135 -0.737 1.00 0.00 C ATOM 401 C ARG A 28 -4.836 5.909 0.286 1.00 0.00 C ATOM 402 O ARG A 28 -4.731 7.135 0.354 1.00 0.00 O ATOM 403 CB ARG A 28 -4.749 4.944 -2.068 1.00 0.00 C ATOM 404 CG ARG A 28 -6.033 4.107 -1.948 1.00 0.00 C ATOM 405 CD ARG A 28 -6.802 4.006 -3.269 1.00 0.00 C ATOM 406 NE ARG A 28 -6.092 3.186 -4.270 1.00 0.00 N ATOM 407 CZ ARG A 28 -6.403 3.067 -5.550 1.00 0.00 C ATOM 408 NH1 ARG A 28 -7.406 3.709 -6.082 1.00 0.00 N ATOM 409 NH2 ARG A 28 -5.708 2.294 -6.334 1.00 0.00 N ATOM 0 H ARG A 28 -3.823 3.040 -0.756 1.00 0.00 H new ATOM 0 HA ARG A 28 -3.124 5.761 -0.922 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -5.003 5.923 -2.473 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -4.082 4.466 -2.785 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -5.777 3.105 -1.604 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -6.679 4.549 -1.190 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -7.786 3.576 -3.082 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -6.963 5.007 -3.670 1.00 0.00 H new ATOM 0 HE ARG A 28 -5.282 2.659 -3.943 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -7.979 4.327 -5.507 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -7.617 3.594 -7.073 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -4.914 1.772 -5.963 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -5.957 2.210 -7.319 1.00 0.00 H new ATOM 423 N CYS A 29 -5.624 5.220 1.118 1.00 0.00 N ATOM 424 CA CYS A 29 -6.421 5.845 2.180 1.00 0.00 C ATOM 425 C CYS A 29 -5.557 6.627 3.192 1.00 0.00 C ATOM 426 O CYS A 29 -5.966 7.695 3.650 1.00 0.00 O ATOM 427 CB CYS A 29 -7.286 4.784 2.876 1.00 0.00 C ATOM 428 SG CYS A 29 -8.778 4.314 1.958 1.00 0.00 S ATOM 0 H CYS A 29 -5.728 4.206 1.074 1.00 0.00 H new ATOM 0 HA CYS A 29 -7.074 6.583 1.714 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -6.681 3.893 3.044 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -7.580 5.159 3.856 1.00 0.00 H new ATOM 0 HG CYS A 29 -8.475 3.415 1.069 1.00 0.00 H new ATOM 433 N ASN A 30 -4.334 6.160 3.470 1.00 0.00 N ATOM 434 CA ASN A 30 -3.337 6.847 4.303 1.00 0.00 C ATOM 435 C ASN A 30 -2.772 8.156 3.694 1.00 0.00 C ATOM 436 O ASN A 30 -2.077 8.902 4.387 1.00 0.00 O ATOM 437 CB ASN A 30 -2.202 5.852 4.642 1.00 0.00 C ATOM 438 CG ASN A 30 -2.134 5.553 6.129 1.00 0.00 C ATOM 439 OD1 ASN A 30 -1.831 6.407 6.951 1.00 0.00 O ATOM 440 ND2 ASN A 30 -2.417 4.334 6.531 1.00 0.00 N ATOM 0 H ASN A 30 -4.000 5.266 3.111 1.00 0.00 H new ATOM 0 HA ASN A 30 -3.850 7.172 5.208 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -2.357 4.924 4.092 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -1.248 6.263 4.311 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -2.383 4.104 7.524 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -2.670 3.618 5.850 1.00 0.00 H new ATOM 447 N GLY A 31 -3.055 8.458 2.418 1.00 0.00 N ATOM 448 CA GLY A 31 -2.565 9.653 1.709 1.00 0.00 C ATOM 449 C GLY A 31 -1.191 9.492 1.046 1.00 0.00 C ATOM 450 O GLY A 31 -0.613 10.477 0.582 1.00 0.00 O ATOM 0 H GLY A 31 -3.645 7.865 1.835 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -3.292 9.927 0.944 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -2.517 10.482 2.415 1.00 0.00 H new ATOM 454 N VAL A 32 -0.673 8.263 0.983 1.00 0.00 N ATOM 455 CA VAL A 32 0.592 7.881 0.329 1.00 0.00 C ATOM 456 C VAL A 32 0.289 6.916 -0.824 1.00 0.00 C ATOM 457 O VAL A 32 -0.741 6.240 -0.828 1.00 0.00 O ATOM 458 CB VAL A 32 1.577 7.261 1.345 1.00 0.00 C ATOM 459 CG1 VAL A 32 3.009 7.250 0.802 1.00 0.00 C ATOM 460 CG2 VAL A 32 1.622 8.023 2.681 1.00 0.00 C ATOM 0 H VAL A 32 -1.144 7.463 1.406 1.00 0.00 H new ATOM 0 HA VAL A 32 1.074 8.771 -0.074 1.00 0.00 H new ATOM 0 HB VAL A 32 1.205 6.249 1.509 1.00 0.00 H new ATOM 0 HG11 VAL A 32 3.675 6.807 1.542 1.00 0.00 H new ATOM 0 HG12 VAL A 32 3.046 6.663 -0.116 1.00 0.00 H new ATOM 0 HG13 VAL A 32 3.327 8.271 0.593 1.00 0.00 H new ATOM 0 HG21 VAL A 32 2.332 7.539 3.352 1.00 0.00 H new ATOM 0 HG22 VAL A 32 1.935 9.052 2.503 1.00 0.00 H new ATOM 0 HG23 VAL A 32 0.631 8.019 3.136 1.00 0.00 H new ATOM 470 N SER A 33 1.183 6.837 -1.807 1.00 0.00 N ATOM 471 CA SER A 33 1.085 5.911 -2.943 1.00 0.00 C ATOM 472 C SER A 33 2.099 4.775 -2.836 1.00 0.00 C ATOM 473 O SER A 33 3.018 4.781 -2.011 1.00 0.00 O ATOM 474 CB SER A 33 1.233 6.667 -4.268 1.00 0.00 C ATOM 475 OG SER A 33 0.925 5.845 -5.384 1.00 0.00 O ATOM 0 H SER A 33 2.015 7.426 -1.841 1.00 0.00 H new ATOM 0 HA SER A 33 0.094 5.457 -2.918 1.00 0.00 H new ATOM 0 HB2 SER A 33 0.576 7.537 -4.265 1.00 0.00 H new ATOM 0 HB3 SER A 33 2.253 7.039 -4.362 1.00 0.00 H new ATOM 0 HG SER A 33 1.029 6.362 -6.210 1.00 0.00 H new ATOM 481 N ILE A 34 1.906 3.768 -3.676 1.00 0.00 N ATOM 482 CA ILE A 34 2.712 2.574 -3.769 1.00 0.00 C ATOM 483 C ILE A 34 4.017 2.879 -4.522 1.00 0.00 C ATOM 484 O ILE A 34 4.006 3.391 -5.646 1.00 0.00 O ATOM 485 CB ILE A 34 1.864 1.416 -4.337 1.00 0.00 C ATOM 486 CG1 ILE A 34 1.796 1.262 -5.873 1.00 0.00 C ATOM 487 CG2 ILE A 34 0.446 1.401 -3.721 1.00 0.00 C ATOM 488 CD1 ILE A 34 1.239 -0.102 -6.306 1.00 0.00 C ATOM 0 H ILE A 34 1.137 3.769 -4.346 1.00 0.00 H new ATOM 0 HA ILE A 34 3.033 2.232 -2.785 1.00 0.00 H new ATOM 0 HB ILE A 34 2.429 0.537 -4.025 1.00 0.00 H new ATOM 0 HG12 ILE A 34 1.171 2.053 -6.286 1.00 0.00 H new ATOM 0 HG13 ILE A 34 2.794 1.392 -6.292 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -0.125 0.574 -4.142 1.00 0.00 H new ATOM 0 HG22 ILE A 34 0.520 1.278 -2.641 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -0.058 2.341 -3.945 1.00 0.00 H new ATOM 0 HD11 ILE A 34 1.213 -0.156 -7.394 1.00 0.00 H new ATOM 0 HD12 ILE A 34 1.878 -0.896 -5.918 1.00 0.00 H new ATOM 0 HD13 ILE A 34 0.230 -0.224 -5.913 1.00 0.00 H new ATOM 500 N LYS A 35 5.158 2.598 -3.889 1.00 0.00 N ATOM 501 CA LYS A 35 6.478 2.589 -4.533 1.00 0.00 C ATOM 502 C LYS A 35 6.636 1.380 -5.468 1.00 0.00 C ATOM 503 O LYS A 35 7.168 1.525 -6.570 1.00 0.00 O ATOM 504 CB LYS A 35 7.586 2.617 -3.464 1.00 0.00 C ATOM 505 CG LYS A 35 8.815 3.368 -3.997 1.00 0.00 C ATOM 506 CD LYS A 35 10.059 3.145 -3.129 1.00 0.00 C ATOM 507 CE LYS A 35 11.177 4.081 -3.602 1.00 0.00 C ATOM 508 NZ LYS A 35 12.489 3.731 -2.998 1.00 0.00 N ATOM 0 H LYS A 35 5.194 2.366 -2.896 1.00 0.00 H new ATOM 0 HA LYS A 35 6.568 3.484 -5.148 1.00 0.00 H new ATOM 0 HB2 LYS A 35 7.218 3.102 -2.560 1.00 0.00 H new ATOM 0 HB3 LYS A 35 7.863 1.599 -3.189 1.00 0.00 H new ATOM 0 HG2 LYS A 35 9.023 3.041 -5.016 1.00 0.00 H new ATOM 0 HG3 LYS A 35 8.594 4.434 -4.043 1.00 0.00 H new ATOM 0 HD2 LYS A 35 9.826 3.337 -2.082 1.00 0.00 H new ATOM 0 HD3 LYS A 35 10.384 2.107 -3.198 1.00 0.00 H new ATOM 0 HE2 LYS A 35 11.254 4.034 -4.688 1.00 0.00 H new ATOM 0 HE3 LYS A 35 10.922 5.109 -3.345 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 13.217 4.388 -3.344 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 12.424 3.801 -1.962 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 12.745 2.759 -3.264 1.00 0.00 H new ATOM 522 N SER A 36 6.152 0.205 -5.047 1.00 0.00 N ATOM 523 CA SER A 36 6.068 -1.019 -5.865 1.00 0.00 C ATOM 524 C SER A 36 5.004 -2.004 -5.358 1.00 0.00 C ATOM 525 O SER A 36 4.426 -1.843 -4.280 1.00 0.00 O ATOM 526 CB SER A 36 7.437 -1.715 -5.917 1.00 0.00 C ATOM 527 OG SER A 36 7.483 -2.677 -6.960 1.00 0.00 O ATOM 0 H SER A 36 5.797 0.072 -4.100 1.00 0.00 H new ATOM 0 HA SER A 36 5.768 -0.708 -6.866 1.00 0.00 H new ATOM 0 HB2 SER A 36 8.220 -0.972 -6.069 1.00 0.00 H new ATOM 0 HB3 SER A 36 7.638 -2.200 -4.962 1.00 0.00 H new ATOM 0 HG SER A 36 8.365 -3.104 -6.973 1.00 0.00 H new ATOM 533 N GLU A 37 4.753 -3.046 -6.146 1.00 0.00 N ATOM 534 CA GLU A 37 3.928 -4.206 -5.831 1.00 0.00 C ATOM 535 C GLU A 37 4.631 -5.188 -4.877 1.00 0.00 C ATOM 536 O GLU A 37 5.852 -5.371 -4.921 1.00 0.00 O ATOM 537 CB GLU A 37 3.535 -4.927 -7.132 1.00 0.00 C ATOM 538 CG GLU A 37 4.682 -5.180 -8.131 1.00 0.00 C ATOM 539 CD GLU A 37 4.274 -6.112 -9.293 1.00 0.00 C ATOM 540 OE1 GLU A 37 3.118 -6.046 -9.776 1.00 0.00 O ATOM 541 OE2 GLU A 37 5.123 -6.916 -9.751 1.00 0.00 O ATOM 0 H GLU A 37 5.148 -3.105 -7.085 1.00 0.00 H new ATOM 0 HA GLU A 37 3.037 -3.845 -5.318 1.00 0.00 H new ATOM 0 HB2 GLU A 37 3.086 -5.886 -6.873 1.00 0.00 H new ATOM 0 HB3 GLU A 37 2.765 -4.340 -7.633 1.00 0.00 H new ATOM 0 HG2 GLU A 37 5.019 -4.227 -8.538 1.00 0.00 H new ATOM 0 HG3 GLU A 37 5.528 -5.617 -7.601 1.00 0.00 H new ATOM 548 N GLY A 38 3.837 -5.862 -4.041 1.00 0.00 N ATOM 549 CA GLY A 38 4.295 -6.786 -3.007 1.00 0.00 C ATOM 550 C GLY A 38 4.892 -6.064 -1.795 1.00 0.00 C ATOM 551 O GLY A 38 5.346 -4.920 -1.875 1.00 0.00 O ATOM 0 H GLY A 38 2.821 -5.774 -4.069 1.00 0.00 H new ATOM 0 HA2 GLY A 38 3.459 -7.405 -2.681 1.00 0.00 H new ATOM 0 HA3 GLY A 38 5.042 -7.457 -3.430 1.00 0.00 H new ATOM 555 N SER A 39 4.932 -6.760 -0.663 1.00 0.00 N ATOM 556 CA SER A 39 5.652 -6.321 0.540 1.00 0.00 C ATOM 557 C SER A 39 7.144 -6.116 0.249 1.00 0.00 C ATOM 558 O SER A 39 7.761 -6.934 -0.440 1.00 0.00 O ATOM 559 CB SER A 39 5.526 -7.362 1.653 1.00 0.00 C ATOM 560 OG SER A 39 4.176 -7.737 1.875 1.00 0.00 O ATOM 0 H SER A 39 4.461 -7.657 -0.548 1.00 0.00 H new ATOM 0 HA SER A 39 5.206 -5.377 0.853 1.00 0.00 H new ATOM 0 HB2 SER A 39 6.110 -8.245 1.393 1.00 0.00 H new ATOM 0 HB3 SER A 39 5.948 -6.961 2.575 1.00 0.00 H new ATOM 0 HG SER A 39 4.135 -8.404 2.591 1.00 0.00 H new ATOM 566 N CYS A 40 7.737 -5.049 0.789 1.00 0.00 N ATOM 567 CA CYS A 40 9.155 -4.735 0.584 1.00 0.00 C ATOM 568 C CYS A 40 10.082 -5.217 1.715 1.00 0.00 C ATOM 569 O CYS A 40 9.648 -5.367 2.864 1.00 0.00 O ATOM 570 CB CYS A 40 9.358 -3.238 0.318 1.00 0.00 C ATOM 571 SG CYS A 40 8.387 -2.048 1.273 1.00 0.00 S ATOM 0 H CYS A 40 7.248 -4.377 1.381 1.00 0.00 H new ATOM 0 HA CYS A 40 9.448 -5.301 -0.300 1.00 0.00 H new ATOM 0 HB2 CYS A 40 10.412 -3.013 0.482 1.00 0.00 H new ATOM 0 HB3 CYS A 40 9.155 -3.059 -0.738 1.00 0.00 H new