USER MOD reduce.3.24.130724 H: found=0, std=0, add=199, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 194 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 15 CYS SG : rot 180:sc= -0.597 USER MOD Set 1.2: A 18 CYS SG : rot -49:sc= -0.965 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -1.68 K(o=-7.3,f=-10) USER MOD Set 1.4: A 35 HIS :FLIP no HD1:sc= -4.08! C(o=-8.3!,f=-7.3!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=-0.021) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= -0.221 K(o=-0.22,f=-1.7) USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS :FLIP no HD1:sc= -0.341 F(o=-1.8,f=-0.34) USER MOD ----------------------------------------------------------------- ATOM 124 N PRO A 12 -9.695 10.859 -5.487 1.00 0.00 N ATOM 125 CA PRO A 12 -9.055 10.375 -6.714 1.00 0.00 C ATOM 126 C PRO A 12 -8.046 9.265 -6.443 1.00 0.00 C ATOM 127 O PRO A 12 -7.764 8.442 -7.314 1.00 0.00 O ATOM 128 CB PRO A 12 -8.349 11.618 -7.261 1.00 0.00 C ATOM 129 CG PRO A 12 -8.109 12.473 -6.065 1.00 0.00 C ATOM 130 CD PRO A 12 -9.266 12.224 -5.138 1.00 0.00 C ATOM 0 HA PRO A 12 -9.777 9.940 -7.405 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -7.413 11.357 -7.755 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -8.966 12.132 -7.998 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -7.164 12.218 -5.586 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -8.051 13.525 -6.343 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -8.966 12.296 -4.093 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -10.066 12.948 -5.291 1.00 0.00 H new ATOM 138 N TYR A 13 -7.504 9.248 -5.230 1.00 0.00 N ATOM 139 CA TYR A 13 -6.524 8.240 -4.845 1.00 0.00 C ATOM 140 C TYR A 13 -7.212 6.985 -4.315 1.00 0.00 C ATOM 141 O TYR A 13 -7.768 6.984 -3.217 1.00 0.00 O ATOM 142 CB TYR A 13 -5.574 8.800 -3.785 1.00 0.00 C ATOM 143 CG TYR A 13 -5.092 10.201 -4.084 1.00 0.00 C ATOM 144 CD1 TYR A 13 -5.847 11.310 -3.722 1.00 0.00 C ATOM 145 CD2 TYR A 13 -3.879 10.417 -4.728 1.00 0.00 C ATOM 146 CE1 TYR A 13 -5.410 12.592 -3.994 1.00 0.00 C ATOM 147 CE2 TYR A 13 -3.434 11.695 -5.003 1.00 0.00 C ATOM 148 CZ TYR A 13 -4.203 12.779 -4.635 1.00 0.00 C ATOM 149 OH TYR A 13 -3.764 14.055 -4.906 1.00 0.00 O ATOM 0 H TYR A 13 -7.727 9.921 -4.497 1.00 0.00 H new ATOM 0 HA TYR A 13 -5.950 7.971 -5.732 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -6.079 8.797 -2.819 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -4.712 8.139 -3.696 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -6.792 11.167 -3.219 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -3.274 9.571 -5.018 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -6.010 13.443 -3.706 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -2.489 11.845 -5.504 1.00 0.00 H new ATOM 0 HH TYR A 13 -2.896 14.013 -5.360 1.00 0.00 H new ATOM 159 N LYS A 14 -7.170 5.917 -5.105 1.00 0.00 N ATOM 160 CA LYS A 14 -7.786 4.654 -4.718 1.00 0.00 C ATOM 161 C LYS A 14 -6.865 3.480 -5.032 1.00 0.00 C ATOM 162 O LYS A 14 -6.373 3.346 -6.153 1.00 0.00 O ATOM 163 CB LYS A 14 -9.124 4.474 -5.439 1.00 0.00 C ATOM 164 CG LYS A 14 -9.580 3.027 -5.521 1.00 0.00 C ATOM 165 CD LYS A 14 -10.921 2.905 -6.226 1.00 0.00 C ATOM 166 CE LYS A 14 -11.324 1.450 -6.408 1.00 0.00 C ATOM 167 NZ LYS A 14 -12.481 1.306 -7.334 1.00 0.00 N ATOM 0 H LYS A 14 -6.715 5.902 -6.018 1.00 0.00 H new ATOM 0 HA LYS A 14 -7.960 4.678 -3.642 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -9.887 5.058 -4.924 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -9.041 4.878 -6.448 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -8.833 2.439 -6.054 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -9.657 2.611 -4.516 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -11.685 3.426 -5.649 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -10.868 3.393 -7.199 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -10.477 0.884 -6.795 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -11.579 1.020 -5.439 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -12.725 0.300 -7.431 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -13.298 1.825 -6.952 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -12.230 1.693 -8.266 1.00 0.00 H new ATOM 181 N CYS A 15 -6.636 2.630 -4.036 1.00 0.00 N ATOM 182 CA CYS A 15 -5.775 1.466 -4.206 1.00 0.00 C ATOM 183 C CYS A 15 -6.416 0.448 -5.145 1.00 0.00 C ATOM 184 O CYS A 15 -7.540 0.003 -4.920 1.00 0.00 O ATOM 185 CB CYS A 15 -5.487 0.816 -2.852 1.00 0.00 C ATOM 186 SG CYS A 15 -4.211 -0.483 -2.906 1.00 0.00 S ATOM 0 H CYS A 15 -7.035 2.726 -3.102 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.836 1.801 -4.647 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -5.174 1.589 -2.150 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -6.411 0.387 -2.463 1.00 0.00 H new ATOM 0 HG CYS A 15 -4.037 -0.970 -1.713 1.00 0.00 H new ATOM 191 N ASN A 16 -5.690 0.084 -6.198 1.00 0.00 N ATOM 192 CA ASN A 16 -6.188 -0.882 -7.171 1.00 0.00 C ATOM 193 C ASN A 16 -5.781 -2.301 -6.787 1.00 0.00 C ATOM 194 O ASN A 16 -5.855 -3.220 -7.601 1.00 0.00 O ATOM 195 CB ASN A 16 -5.659 -0.548 -8.568 1.00 0.00 C ATOM 196 CG ASN A 16 -6.597 -1.009 -9.667 1.00 0.00 C ATOM 197 OD1 ASN A 16 -6.438 -2.099 -10.217 1.00 0.00 O ATOM 198 ND2 ASN A 16 -7.580 -0.178 -9.992 1.00 0.00 N ATOM 0 H ASN A 16 -4.757 0.443 -6.399 1.00 0.00 H new ATOM 0 HA ASN A 16 -7.276 -0.825 -7.178 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -5.510 0.529 -8.649 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -4.684 -1.016 -8.706 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -8.242 -0.433 -10.725 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -7.673 0.716 -9.509 1.00 0.00 H new ATOM 205 N GLU A 17 -5.351 -2.470 -5.540 1.00 0.00 N ATOM 206 CA GLU A 17 -4.932 -3.778 -5.048 1.00 0.00 C ATOM 207 C GLU A 17 -6.019 -4.407 -4.182 1.00 0.00 C ATOM 208 O GLU A 17 -6.388 -5.566 -4.372 1.00 0.00 O ATOM 209 CB GLU A 17 -3.634 -3.654 -4.247 1.00 0.00 C ATOM 210 CG GLU A 17 -2.598 -2.757 -4.903 1.00 0.00 C ATOM 211 CD GLU A 17 -2.213 -3.229 -6.292 1.00 0.00 C ATOM 212 OE1 GLU A 17 -3.077 -3.190 -7.193 1.00 0.00 O ATOM 213 OE2 GLU A 17 -1.047 -3.636 -6.477 1.00 0.00 O ATOM 0 H GLU A 17 -5.284 -1.719 -4.853 1.00 0.00 H new ATOM 0 HA GLU A 17 -4.759 -4.424 -5.909 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -3.865 -3.264 -3.256 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -3.207 -4.647 -4.108 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -2.989 -1.741 -4.964 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -1.707 -2.719 -4.276 1.00 0.00 H new ATOM 220 N CYS A 18 -6.529 -3.634 -3.228 1.00 0.00 N ATOM 221 CA CYS A 18 -7.573 -4.114 -2.331 1.00 0.00 C ATOM 222 C CYS A 18 -8.884 -3.374 -2.577 1.00 0.00 C ATOM 223 O CYS A 18 -9.956 -3.978 -2.599 1.00 0.00 O ATOM 224 CB CYS A 18 -7.141 -3.939 -0.873 1.00 0.00 C ATOM 225 SG CYS A 18 -6.702 -2.228 -0.428 1.00 0.00 S ATOM 0 H CYS A 18 -6.236 -2.672 -3.057 1.00 0.00 H new ATOM 0 HA CYS A 18 -7.732 -5.174 -2.532 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -7.948 -4.276 -0.223 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -6.285 -4.585 -0.679 1.00 0.00 H new ATOM 0 HG CYS A 18 -5.875 -1.749 -1.310 1.00 0.00 H new ATOM 230 N GLY A 19 -8.790 -2.060 -2.762 1.00 0.00 N ATOM 231 CA GLY A 19 -9.976 -1.259 -3.004 1.00 0.00 C ATOM 232 C GLY A 19 -10.163 -0.172 -1.964 1.00 0.00 C ATOM 233 O GLY A 19 -11.291 0.176 -1.615 1.00 0.00 O ATOM 0 H GLY A 19 -7.915 -1.537 -2.749 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -9.908 -0.804 -3.992 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -10.853 -1.906 -3.010 1.00 0.00 H new ATOM 237 N LYS A 20 -9.055 0.365 -1.465 1.00 0.00 N ATOM 238 CA LYS A 20 -9.100 1.419 -0.458 1.00 0.00 C ATOM 239 C LYS A 20 -8.952 2.794 -1.102 1.00 0.00 C ATOM 240 O LYS A 20 -8.695 2.904 -2.301 1.00 0.00 O ATOM 241 CB LYS A 20 -7.996 1.208 0.581 1.00 0.00 C ATOM 242 CG LYS A 20 -8.313 0.120 1.593 1.00 0.00 C ATOM 243 CD LYS A 20 -7.086 -0.262 2.402 1.00 0.00 C ATOM 244 CE LYS A 20 -7.451 -1.144 3.586 1.00 0.00 C ATOM 245 NZ LYS A 20 -7.832 -0.340 4.780 1.00 0.00 N ATOM 0 H LYS A 20 -8.113 0.087 -1.742 1.00 0.00 H new ATOM 0 HA LYS A 20 -10.070 1.372 0.037 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -7.068 0.956 0.067 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -7.822 2.145 1.110 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -9.100 0.464 2.264 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -8.697 -0.759 1.075 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -6.376 -0.786 1.762 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -6.589 0.640 2.759 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -8.278 -1.798 3.310 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -6.606 -1.786 3.835 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -8.074 -0.978 5.565 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -7.034 0.266 5.059 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -8.654 0.254 4.551 1.00 0.00 H new ATOM 259 N VAL A 21 -9.113 3.839 -0.297 1.00 0.00 N ATOM 260 CA VAL A 21 -8.994 5.207 -0.788 1.00 0.00 C ATOM 261 C VAL A 21 -8.206 6.074 0.187 1.00 0.00 C ATOM 262 O VAL A 21 -8.162 5.797 1.386 1.00 0.00 O ATOM 263 CB VAL A 21 -10.377 5.842 -1.020 1.00 0.00 C ATOM 264 CG1 VAL A 21 -10.266 7.038 -1.954 1.00 0.00 C ATOM 265 CG2 VAL A 21 -11.350 4.812 -1.573 1.00 0.00 C ATOM 0 H VAL A 21 -9.326 3.765 0.698 1.00 0.00 H new ATOM 0 HA VAL A 21 -8.461 5.157 -1.738 1.00 0.00 H new ATOM 0 HB VAL A 21 -10.761 6.194 -0.062 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -11.253 7.474 -2.106 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -9.604 7.784 -1.513 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -9.861 6.715 -2.913 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -12.323 5.278 -1.731 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -10.973 4.428 -2.521 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -11.452 3.991 -0.864 1.00 0.00 H new ATOM 275 N PHE A 22 -7.583 7.126 -0.335 1.00 0.00 N ATOM 276 CA PHE A 22 -6.796 8.035 0.490 1.00 0.00 C ATOM 277 C PHE A 22 -6.927 9.472 -0.006 1.00 0.00 C ATOM 278 O PHE A 22 -7.421 9.719 -1.107 1.00 0.00 O ATOM 279 CB PHE A 22 -5.324 7.615 0.487 1.00 0.00 C ATOM 280 CG PHE A 22 -5.114 6.168 0.830 1.00 0.00 C ATOM 281 CD1 PHE A 22 -5.216 5.189 -0.146 1.00 0.00 C ATOM 282 CD2 PHE A 22 -4.813 5.786 2.127 1.00 0.00 C ATOM 283 CE1 PHE A 22 -5.023 3.857 0.167 1.00 0.00 C ATOM 284 CE2 PHE A 22 -4.619 4.455 2.446 1.00 0.00 C ATOM 285 CZ PHE A 22 -4.723 3.489 1.464 1.00 0.00 C ATOM 0 H PHE A 22 -7.608 7.370 -1.325 1.00 0.00 H new ATOM 0 HA PHE A 22 -7.180 7.985 1.509 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.900 7.812 -0.498 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.777 8.232 1.199 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -5.449 5.470 -1.162 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.729 6.537 2.898 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -5.107 3.104 -0.602 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -4.386 4.171 3.462 1.00 0.00 H new ATOM 0 HZ PHE A 22 -4.570 2.449 1.710 1.00 0.00 H new ATOM 295 N THR A 23 -6.481 10.418 0.814 1.00 0.00 N ATOM 296 CA THR A 23 -6.549 11.831 0.460 1.00 0.00 C ATOM 297 C THR A 23 -5.323 12.258 -0.338 1.00 0.00 C ATOM 298 O THR A 23 -5.432 13.015 -1.302 1.00 0.00 O ATOM 299 CB THR A 23 -6.666 12.718 1.714 1.00 0.00 C ATOM 300 OG1 THR A 23 -6.891 14.080 1.331 1.00 0.00 O ATOM 301 CG2 THR A 23 -5.407 12.626 2.562 1.00 0.00 C ATOM 0 H THR A 23 -6.069 10.232 1.728 1.00 0.00 H new ATOM 0 HA THR A 23 -7.441 11.961 -0.153 1.00 0.00 H new ATOM 0 HB THR A 23 -7.510 12.363 2.306 1.00 0.00 H new ATOM 0 HG1 THR A 23 -6.966 14.637 2.134 1.00 0.00 H new ATOM 0 HG21 THR A 23 -5.514 13.261 3.442 1.00 0.00 H new ATOM 0 HG22 THR A 23 -5.255 11.593 2.876 1.00 0.00 H new ATOM 0 HG23 THR A 23 -4.549 12.958 1.977 1.00 0.00 H new ATOM 309 N GLN A 24 -4.157 11.767 0.069 1.00 0.00 N ATOM 310 CA GLN A 24 -2.910 12.099 -0.609 1.00 0.00 C ATOM 311 C GLN A 24 -2.327 10.874 -1.307 1.00 0.00 C ATOM 312 O GLN A 24 -2.750 9.746 -1.058 1.00 0.00 O ATOM 313 CB GLN A 24 -1.896 12.663 0.388 1.00 0.00 C ATOM 314 CG GLN A 24 -2.096 14.139 0.690 1.00 0.00 C ATOM 315 CD GLN A 24 -1.918 15.015 -0.534 1.00 0.00 C ATOM 316 OE1 GLN A 24 -1.367 14.582 -1.546 1.00 0.00 O ATOM 317 NE2 GLN A 24 -2.384 16.255 -0.448 1.00 0.00 N ATOM 0 H GLN A 24 -4.050 11.138 0.865 1.00 0.00 H new ATOM 0 HA GLN A 24 -3.127 12.856 -1.363 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -1.961 12.098 1.318 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -0.891 12.514 -0.006 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -3.095 14.290 1.098 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -1.388 14.448 1.459 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -2.834 16.572 0.411 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -2.292 16.890 -1.241 1.00 0.00 H new ATOM 326 N ASN A 25 -1.354 11.105 -2.183 1.00 0.00 N ATOM 327 CA ASN A 25 -0.714 10.020 -2.918 1.00 0.00 C ATOM 328 C ASN A 25 0.224 9.229 -2.012 1.00 0.00 C ATOM 329 O ASN A 25 0.128 8.005 -1.919 1.00 0.00 O ATOM 330 CB ASN A 25 0.061 10.575 -4.114 1.00 0.00 C ATOM 331 CG ASN A 25 1.146 9.628 -4.590 1.00 0.00 C ATOM 332 OD1 ASN A 25 2.330 9.841 -4.330 1.00 0.00 O ATOM 333 ND2 ASN A 25 0.744 8.574 -5.292 1.00 0.00 N ATOM 0 H ASN A 25 -0.992 12.033 -2.401 1.00 0.00 H new ATOM 0 HA ASN A 25 -1.493 9.349 -3.279 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -0.631 10.771 -4.933 1.00 0.00 H new ATOM 0 HB3 ASN A 25 0.510 11.530 -3.841 1.00 0.00 H new ATOM 0 HD21 ASN A 25 1.428 7.902 -5.639 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -0.248 8.437 -5.484 1.00 0.00 H new ATOM 340 N SER A 26 1.131 9.937 -1.346 1.00 0.00 N ATOM 341 CA SER A 26 2.089 9.301 -0.449 1.00 0.00 C ATOM 342 C SER A 26 1.413 8.223 0.393 1.00 0.00 C ATOM 343 O SER A 26 1.847 7.071 0.414 1.00 0.00 O ATOM 344 CB SER A 26 2.737 10.344 0.462 1.00 0.00 C ATOM 345 OG SER A 26 3.782 11.029 -0.208 1.00 0.00 O ATOM 0 H SER A 26 1.222 10.951 -1.411 1.00 0.00 H new ATOM 0 HA SER A 26 2.861 8.831 -1.057 1.00 0.00 H new ATOM 0 HB2 SER A 26 1.984 11.059 0.794 1.00 0.00 H new ATOM 0 HB3 SER A 26 3.131 9.857 1.354 1.00 0.00 H new ATOM 0 HG SER A 26 4.179 11.691 0.396 1.00 0.00 H new ATOM 351 N HIS A 27 0.345 8.606 1.087 1.00 0.00 N ATOM 352 CA HIS A 27 -0.393 7.674 1.931 1.00 0.00 C ATOM 353 C HIS A 27 -0.786 6.425 1.147 1.00 0.00 C ATOM 354 O HIS A 27 -0.864 5.329 1.704 1.00 0.00 O ATOM 355 CB HIS A 27 -1.642 8.347 2.500 1.00 0.00 C ATOM 356 CG HIS A 27 -1.357 9.629 3.220 1.00 0.00 C ATOM 357 ND1 HIS A 27 -0.251 10.409 3.234 1.00 0.00 N flip ATOM 358 CD2 HIS A 27 -2.270 10.247 4.048 1.00 0.00 C flip ATOM 359 CE1 HIS A 27 -0.513 11.474 4.061 1.00 0.00 C flip ATOM 360 NE2 HIS A 27 -1.739 11.352 4.539 1.00 0.00 N flip ATOM 0 H HIS A 27 -0.028 9.555 1.081 1.00 0.00 H new ATOM 0 HA HIS A 27 0.256 7.376 2.754 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -2.341 8.544 1.687 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -2.136 7.658 3.185 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -3.264 9.884 4.262 1.00 0.00 H new ATOM 0 HE1 HIS A 27 0.171 12.279 4.284 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -2.197 12.001 5.179 1.00 0.00 H new ATOM 368 N LEU A 28 -1.032 6.598 -0.146 1.00 0.00 N ATOM 369 CA LEU A 28 -1.418 5.485 -1.007 1.00 0.00 C ATOM 370 C LEU A 28 -0.196 4.679 -1.435 1.00 0.00 C ATOM 371 O LEU A 28 -0.261 3.458 -1.566 1.00 0.00 O ATOM 372 CB LEU A 28 -2.160 6.003 -2.241 1.00 0.00 C ATOM 373 CG LEU A 28 -2.339 5.003 -3.384 1.00 0.00 C ATOM 374 CD1 LEU A 28 -3.231 3.851 -2.951 1.00 0.00 C ATOM 375 CD2 LEU A 28 -2.915 5.694 -4.611 1.00 0.00 C ATOM 0 H LEU A 28 -0.971 7.498 -0.622 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.081 4.831 -0.440 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.146 6.349 -1.929 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -1.624 6.871 -2.625 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.361 4.599 -3.644 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -3.347 3.150 -3.778 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.778 3.339 -2.102 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -4.209 4.237 -2.663 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.036 4.968 -5.415 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.885 6.126 -4.364 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.238 6.484 -4.935 1.00 0.00 H new ATOM 387 N ALA A 29 0.918 5.372 -1.650 1.00 0.00 N ATOM 388 CA ALA A 29 2.156 4.720 -2.059 1.00 0.00 C ATOM 389 C ALA A 29 2.726 3.867 -0.931 1.00 0.00 C ATOM 390 O ALA A 29 3.269 2.788 -1.169 1.00 0.00 O ATOM 391 CB ALA A 29 3.176 5.757 -2.506 1.00 0.00 C ATOM 0 H ALA A 29 0.988 6.384 -1.548 1.00 0.00 H new ATOM 0 HA ALA A 29 1.931 4.062 -2.898 1.00 0.00 H new ATOM 0 HB1 ALA A 29 4.096 5.256 -2.809 1.00 0.00 H new ATOM 0 HB2 ALA A 29 2.776 6.321 -3.348 1.00 0.00 H new ATOM 0 HB3 ALA A 29 3.388 6.438 -1.682 1.00 0.00 H new ATOM 397 N ARG A 30 2.599 4.358 0.298 1.00 0.00 N ATOM 398 CA ARG A 30 3.104 3.641 1.462 1.00 0.00 C ATOM 399 C ARG A 30 2.189 2.473 1.821 1.00 0.00 C ATOM 400 O ARG A 30 2.631 1.478 2.394 1.00 0.00 O ATOM 401 CB ARG A 30 3.230 4.589 2.656 1.00 0.00 C ATOM 402 CG ARG A 30 1.898 4.940 3.299 1.00 0.00 C ATOM 403 CD ARG A 30 2.027 6.133 4.233 1.00 0.00 C ATOM 404 NE ARG A 30 2.870 5.835 5.388 1.00 0.00 N ATOM 405 CZ ARG A 30 2.870 6.557 6.503 1.00 0.00 C ATOM 406 NH1 ARG A 30 2.076 7.613 6.614 1.00 0.00 N ATOM 407 NH2 ARG A 30 3.665 6.222 7.511 1.00 0.00 N ATOM 0 H ARG A 30 2.151 5.249 0.513 1.00 0.00 H new ATOM 0 HA ARG A 30 4.089 3.246 1.214 1.00 0.00 H new ATOM 0 HB2 ARG A 30 3.876 4.132 3.405 1.00 0.00 H new ATOM 0 HB3 ARG A 30 3.720 5.507 2.330 1.00 0.00 H new ATOM 0 HG2 ARG A 30 1.165 5.162 2.523 1.00 0.00 H new ATOM 0 HG3 ARG A 30 1.523 4.080 3.855 1.00 0.00 H new ATOM 0 HD2 ARG A 30 2.446 6.978 3.686 1.00 0.00 H new ATOM 0 HD3 ARG A 30 1.037 6.434 4.575 1.00 0.00 H new ATOM 0 HE ARG A 30 3.493 5.029 5.336 1.00 0.00 H new ATOM 0 HH11 ARG A 30 1.463 7.873 5.842 1.00 0.00 H new ATOM 0 HH12 ARG A 30 2.079 8.165 7.472 1.00 0.00 H new ATOM 0 HH21 ARG A 30 4.277 5.410 7.430 1.00 0.00 H new ATOM 0 HH22 ARG A 30 3.665 6.777 8.367 1.00 0.00 H new ATOM 421 N HIS A 31 0.911 2.604 1.479 1.00 0.00 N ATOM 422 CA HIS A 31 -0.067 1.560 1.764 1.00 0.00 C ATOM 423 C HIS A 31 0.145 0.353 0.855 1.00 0.00 C ATOM 424 O HIS A 31 0.206 -0.785 1.321 1.00 0.00 O ATOM 425 CB HIS A 31 -1.487 2.100 1.592 1.00 0.00 C ATOM 426 CG HIS A 31 -2.527 1.028 1.486 1.00 0.00 C ATOM 427 ND1 HIS A 31 -3.002 0.330 2.576 1.00 0.00 N ATOM 428 CD2 HIS A 31 -3.186 0.536 0.411 1.00 0.00 C ATOM 429 CE1 HIS A 31 -3.907 -0.545 2.176 1.00 0.00 C ATOM 430 NE2 HIS A 31 -4.037 -0.440 0.866 1.00 0.00 N ATOM 0 H HIS A 31 0.529 3.422 1.005 1.00 0.00 H new ATOM 0 HA HIS A 31 0.070 1.242 2.798 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.727 2.745 2.438 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.525 2.721 0.697 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -3.065 0.853 -0.614 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -4.448 -1.230 2.812 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -4.667 -0.994 0.286 1.00 0.00 H new ATOM 438 N ARG A 32 0.255 0.610 -0.445 1.00 0.00 N ATOM 439 CA ARG A 32 0.458 -0.455 -1.419 1.00 0.00 C ATOM 440 C ARG A 32 1.508 -1.448 -0.929 1.00 0.00 C ATOM 441 O ARG A 32 1.541 -2.598 -1.368 1.00 0.00 O ATOM 442 CB ARG A 32 0.885 0.132 -2.766 1.00 0.00 C ATOM 443 CG ARG A 32 -0.248 0.803 -3.525 1.00 0.00 C ATOM 444 CD ARG A 32 0.215 1.311 -4.882 1.00 0.00 C ATOM 445 NE ARG A 32 1.423 2.124 -4.779 1.00 0.00 N ATOM 446 CZ ARG A 32 2.120 2.542 -5.830 1.00 0.00 C ATOM 447 NH1 ARG A 32 1.730 2.225 -7.057 1.00 0.00 N ATOM 448 NH2 ARG A 32 3.210 3.279 -5.655 1.00 0.00 N ATOM 0 H ARG A 32 0.207 1.546 -0.847 1.00 0.00 H new ATOM 0 HA ARG A 32 -0.487 -0.984 -1.543 1.00 0.00 H new ATOM 0 HB2 ARG A 32 1.680 0.859 -2.600 1.00 0.00 H new ATOM 0 HB3 ARG A 32 1.303 -0.663 -3.383 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -1.066 0.096 -3.660 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -0.639 1.634 -2.938 1.00 0.00 H new ATOM 0 HD2 ARG A 32 0.404 0.464 -5.541 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -0.580 1.900 -5.339 1.00 0.00 H new ATOM 0 HE ARG A 32 1.750 2.386 -3.849 1.00 0.00 H new ATOM 0 HH11 ARG A 32 0.893 1.659 -7.196 1.00 0.00 H new ATOM 0 HH12 ARG A 32 2.267 2.547 -7.862 1.00 0.00 H new ATOM 0 HH21 ARG A 32 3.513 3.525 -4.713 1.00 0.00 H new ATOM 0 HH22 ARG A 32 3.744 3.599 -6.463 1.00 0.00 H new ATOM 462 N ARG A 33 2.363 -0.995 -0.018 1.00 0.00 N ATOM 463 CA ARG A 33 3.415 -1.843 0.530 1.00 0.00 C ATOM 464 C ARG A 33 2.826 -3.104 1.155 1.00 0.00 C ATOM 465 O ARG A 33 3.335 -4.207 0.953 1.00 0.00 O ATOM 466 CB ARG A 33 4.227 -1.074 1.574 1.00 0.00 C ATOM 467 CG ARG A 33 5.011 0.093 0.997 1.00 0.00 C ATOM 468 CD ARG A 33 5.885 0.752 2.052 1.00 0.00 C ATOM 469 NE ARG A 33 7.213 0.147 2.119 1.00 0.00 N ATOM 470 CZ ARG A 33 8.105 0.222 1.138 1.00 0.00 C ATOM 471 NH1 ARG A 33 7.814 0.875 0.022 1.00 0.00 N ATOM 472 NH2 ARG A 33 9.292 -0.355 1.274 1.00 0.00 N ATOM 0 H ARG A 33 2.348 -0.046 0.356 1.00 0.00 H new ATOM 0 HA ARG A 33 4.073 -2.137 -0.287 1.00 0.00 H new ATOM 0 HB2 ARG A 33 3.552 -0.702 2.345 1.00 0.00 H new ATOM 0 HB3 ARG A 33 4.919 -1.760 2.061 1.00 0.00 H new ATOM 0 HG2 ARG A 33 5.634 -0.257 0.174 1.00 0.00 H new ATOM 0 HG3 ARG A 33 4.320 0.828 0.584 1.00 0.00 H new ATOM 0 HD2 ARG A 33 5.982 1.815 1.830 1.00 0.00 H new ATOM 0 HD3 ARG A 33 5.401 0.672 3.025 1.00 0.00 H new ATOM 0 HE ARG A 33 7.469 -0.361 2.966 1.00 0.00 H new ATOM 0 HH11 ARG A 33 6.903 1.321 -0.085 1.00 0.00 H new ATOM 0 HH12 ARG A 33 8.501 0.931 -0.730 1.00 0.00 H new ATOM 0 HH21 ARG A 33 9.520 -0.857 2.132 1.00 0.00 H new ATOM 0 HH22 ARG A 33 9.977 -0.297 0.520 1.00 0.00 H new ATOM 486 N VAL A 34 1.750 -2.934 1.917 1.00 0.00 N ATOM 487 CA VAL A 34 1.091 -4.057 2.572 1.00 0.00 C ATOM 488 C VAL A 34 0.946 -5.240 1.620 1.00 0.00 C ATOM 489 O VAL A 34 0.864 -6.391 2.051 1.00 0.00 O ATOM 490 CB VAL A 34 -0.302 -3.662 3.098 1.00 0.00 C ATOM 491 CG1 VAL A 34 -0.190 -2.531 4.108 1.00 0.00 C ATOM 492 CG2 VAL A 34 -1.215 -3.270 1.945 1.00 0.00 C ATOM 0 H VAL A 34 1.316 -2.028 2.096 1.00 0.00 H new ATOM 0 HA VAL A 34 1.720 -4.346 3.414 1.00 0.00 H new ATOM 0 HB VAL A 34 -0.740 -4.524 3.601 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -1.184 -2.265 4.469 1.00 0.00 H new ATOM 0 HG12 VAL A 34 0.427 -2.852 4.947 1.00 0.00 H new ATOM 0 HG13 VAL A 34 0.268 -1.663 3.633 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -2.195 -2.994 2.334 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -0.784 -2.422 1.412 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -1.320 -4.113 1.262 1.00 0.00 H new ATOM 502 N HIS A 35 0.915 -4.949 0.324 1.00 0.00 N ATOM 503 CA HIS A 35 0.782 -5.989 -0.690 1.00 0.00 C ATOM 504 C HIS A 35 2.147 -6.551 -1.075 1.00 0.00 C ATOM 505 O HIS A 35 2.350 -7.766 -1.088 1.00 0.00 O ATOM 506 CB HIS A 35 0.077 -5.436 -1.929 1.00 0.00 C ATOM 507 CG HIS A 35 -1.290 -4.893 -1.648 1.00 0.00 C ATOM 508 ND1 HIS A 35 -1.688 -3.670 -1.224 1.00 0.00 N flip ATOM 509 CD2 HIS A 35 -2.441 -5.638 -1.796 1.00 0.00 C flip ATOM 510 CE1 HIS A 35 -3.057 -3.699 -1.126 1.00 0.00 C flip ATOM 511 NE2 HIS A 35 -3.487 -4.897 -1.477 1.00 0.00 N flip ATOM 0 H HIS A 35 0.980 -4.002 -0.049 1.00 0.00 H new ATOM 0 HA HIS A 35 0.182 -6.796 -0.270 1.00 0.00 H new ATOM 0 HB2 HIS A 35 0.690 -4.647 -2.364 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -0.001 -6.226 -2.675 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -2.481 -6.667 -2.122 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -3.681 -2.875 -0.813 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -4.461 -5.199 -1.498 1.00 0.00 H new