USER MOD reduce.3.24.130724 H: found=0, std=0, add=188, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 183 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 30:sc= -1.15 USER MOD Set 1.2: A 18 CYS SG : rot -54:sc= -0.756 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -4.34 K(o=-16,f=-19) USER MOD Set 1.4: A 35 HIS :FLIP no HD1:sc= -9.89! C(o=-20!,f=-16!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 HIS : no HD1:sc= 0 X(o=0,f=-0.16) USER MOD Single : A 26 GLN : amide:sc= -0.0231 K(o=-0.023,f=-1.3!) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= -0.211 X(o=-0.21,f=0) USER MOD ----------------------------------------------------------------- ATOM 124 N PRO A 12 -11.038 -4.191 -0.044 1.00 0.00 N ATOM 125 CA PRO A 12 -10.653 -4.163 -1.458 1.00 0.00 C ATOM 126 C PRO A 12 -9.625 -3.078 -1.757 1.00 0.00 C ATOM 127 O PRO A 12 -8.860 -3.181 -2.717 1.00 0.00 O ATOM 128 CB PRO A 12 -11.970 -3.865 -2.179 1.00 0.00 C ATOM 129 CG PRO A 12 -12.801 -3.151 -1.169 1.00 0.00 C ATOM 130 CD PRO A 12 -12.422 -3.732 0.165 1.00 0.00 C ATOM 0 HA PRO A 12 -10.182 -5.095 -1.770 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -11.807 -3.250 -3.064 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -12.455 -4.782 -2.514 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -12.611 -2.078 -1.195 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -13.863 -3.291 -1.368 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -12.483 -2.988 0.959 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -13.080 -4.554 0.447 1.00 0.00 H new ATOM 138 N TYR A 13 -9.611 -2.038 -0.930 1.00 0.00 N ATOM 139 CA TYR A 13 -8.677 -0.933 -1.108 1.00 0.00 C ATOM 140 C TYR A 13 -7.364 -1.206 -0.381 1.00 0.00 C ATOM 141 O TYR A 13 -7.273 -1.055 0.837 1.00 0.00 O ATOM 142 CB TYR A 13 -9.294 0.371 -0.597 1.00 0.00 C ATOM 143 CG TYR A 13 -10.767 0.506 -0.908 1.00 0.00 C ATOM 144 CD1 TYR A 13 -11.727 -0.079 -0.091 1.00 0.00 C ATOM 145 CD2 TYR A 13 -11.200 1.218 -2.020 1.00 0.00 C ATOM 146 CE1 TYR A 13 -13.074 0.042 -0.372 1.00 0.00 C ATOM 147 CE2 TYR A 13 -12.545 1.345 -2.308 1.00 0.00 C ATOM 148 CZ TYR A 13 -13.478 0.755 -1.481 1.00 0.00 C ATOM 149 OH TYR A 13 -14.819 0.878 -1.766 1.00 0.00 O ATOM 0 H TYR A 13 -10.236 -1.937 -0.130 1.00 0.00 H new ATOM 0 HA TYR A 13 -8.468 -0.836 -2.173 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -9.152 0.432 0.482 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -8.760 1.213 -1.037 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -11.414 -0.638 0.779 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -10.472 1.680 -2.670 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -13.807 -0.419 0.273 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -12.864 1.903 -3.176 1.00 0.00 H new ATOM 0 HH TYR A 13 -14.933 1.412 -2.580 1.00 0.00 H new ATOM 159 N GLU A 14 -6.349 -1.609 -1.139 1.00 0.00 N ATOM 160 CA GLU A 14 -5.040 -1.904 -0.567 1.00 0.00 C ATOM 161 C GLU A 14 -3.932 -1.226 -1.367 1.00 0.00 C ATOM 162 O GLU A 14 -3.792 -1.450 -2.570 1.00 0.00 O ATOM 163 CB GLU A 14 -4.805 -3.416 -0.529 1.00 0.00 C ATOM 164 CG GLU A 14 -3.458 -3.807 0.056 1.00 0.00 C ATOM 165 CD GLU A 14 -3.235 -5.307 0.054 1.00 0.00 C ATOM 166 OE1 GLU A 14 -3.708 -5.975 -0.889 1.00 0.00 O ATOM 167 OE2 GLU A 14 -2.588 -5.813 0.995 1.00 0.00 O ATOM 0 H GLU A 14 -6.408 -1.739 -2.149 1.00 0.00 H new ATOM 0 HA GLU A 14 -5.020 -1.515 0.451 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -5.596 -3.884 0.057 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -4.881 -3.813 -1.541 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -2.664 -3.325 -0.515 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -3.388 -3.434 1.078 1.00 0.00 H new ATOM 174 N CYS A 15 -3.145 -0.396 -0.691 1.00 0.00 N ATOM 175 CA CYS A 15 -2.049 0.317 -1.337 1.00 0.00 C ATOM 176 C CYS A 15 -1.005 -0.659 -1.869 1.00 0.00 C ATOM 177 O CYS A 15 -0.994 -1.835 -1.503 1.00 0.00 O ATOM 178 CB CYS A 15 -1.398 1.292 -0.354 1.00 0.00 C ATOM 179 SG CYS A 15 -0.686 2.774 -1.138 1.00 0.00 S ATOM 0 H CYS A 15 -3.246 -0.200 0.305 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.458 0.878 -2.177 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.142 1.604 0.379 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.612 0.770 0.192 1.00 0.00 H new ATOM 0 HG CYS A 15 -1.359 3.063 -2.212 1.00 0.00 H new ATOM 184 N SER A 16 -0.127 -0.164 -2.736 1.00 0.00 N ATOM 185 CA SER A 16 0.920 -0.992 -3.322 1.00 0.00 C ATOM 186 C SER A 16 2.301 -0.423 -3.012 1.00 0.00 C ATOM 187 O SER A 16 3.175 -1.125 -2.504 1.00 0.00 O ATOM 188 CB SER A 16 0.728 -1.099 -4.836 1.00 0.00 C ATOM 189 OG SER A 16 -0.532 -1.665 -5.151 1.00 0.00 O ATOM 0 H SER A 16 -0.120 0.807 -3.048 1.00 0.00 H new ATOM 0 HA SER A 16 0.850 -1.987 -2.883 1.00 0.00 H new ATOM 0 HB2 SER A 16 0.809 -0.110 -5.287 1.00 0.00 H new ATOM 0 HB3 SER A 16 1.522 -1.710 -5.264 1.00 0.00 H new ATOM 0 HG SER A 16 -0.631 -1.721 -6.124 1.00 0.00 H new ATOM 195 N VAL A 17 2.490 0.856 -3.322 1.00 0.00 N ATOM 196 CA VAL A 17 3.764 1.522 -3.077 1.00 0.00 C ATOM 197 C VAL A 17 4.335 1.131 -1.719 1.00 0.00 C ATOM 198 O VAL A 17 5.487 0.708 -1.616 1.00 0.00 O ATOM 199 CB VAL A 17 3.617 3.054 -3.138 1.00 0.00 C ATOM 200 CG1 VAL A 17 3.410 3.514 -4.573 1.00 0.00 C ATOM 201 CG2 VAL A 17 2.470 3.515 -2.252 1.00 0.00 C ATOM 0 H VAL A 17 1.777 1.452 -3.743 1.00 0.00 H new ATOM 0 HA VAL A 17 4.447 1.199 -3.862 1.00 0.00 H new ATOM 0 HB VAL A 17 4.537 3.505 -2.766 1.00 0.00 H new ATOM 0 HG11 VAL A 17 3.308 4.599 -4.596 1.00 0.00 H new ATOM 0 HG12 VAL A 17 4.267 3.217 -5.178 1.00 0.00 H new ATOM 0 HG13 VAL A 17 2.506 3.056 -4.975 1.00 0.00 H new ATOM 0 HG21 VAL A 17 2.381 4.600 -2.307 1.00 0.00 H new ATOM 0 HG22 VAL A 17 1.541 3.057 -2.592 1.00 0.00 H new ATOM 0 HG23 VAL A 17 2.665 3.219 -1.221 1.00 0.00 H new ATOM 211 N CYS A 18 3.523 1.276 -0.677 1.00 0.00 N ATOM 212 CA CYS A 18 3.946 0.938 0.676 1.00 0.00 C ATOM 213 C CYS A 18 3.312 -0.372 1.134 1.00 0.00 C ATOM 214 O CYS A 18 3.985 -1.240 1.688 1.00 0.00 O ATOM 215 CB CYS A 18 3.575 2.063 1.645 1.00 0.00 C ATOM 216 SG CYS A 18 1.783 2.250 1.915 1.00 0.00 S ATOM 0 H CYS A 18 2.567 1.626 -0.744 1.00 0.00 H new ATOM 0 HA CYS A 18 5.029 0.814 0.670 1.00 0.00 H new ATOM 0 HB2 CYS A 18 4.059 1.877 2.604 1.00 0.00 H new ATOM 0 HB3 CYS A 18 3.974 3.003 1.264 1.00 0.00 H new ATOM 0 HG CYS A 18 1.184 2.388 0.770 1.00 0.00 H new ATOM 221 N GLY A 19 2.010 -0.508 0.897 1.00 0.00 N ATOM 222 CA GLY A 19 1.307 -1.714 1.291 1.00 0.00 C ATOM 223 C GLY A 19 0.419 -1.499 2.501 1.00 0.00 C ATOM 224 O GLY A 19 0.780 -1.869 3.618 1.00 0.00 O ATOM 0 H GLY A 19 1.431 0.196 0.439 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.700 -2.066 0.457 1.00 0.00 H new ATOM 0 HA3 GLY A 19 2.032 -2.498 1.511 1.00 0.00 H new ATOM 228 N LYS A 20 -0.744 -0.897 2.280 1.00 0.00 N ATOM 229 CA LYS A 20 -1.687 -0.632 3.361 1.00 0.00 C ATOM 230 C LYS A 20 -3.105 -1.015 2.951 1.00 0.00 C ATOM 231 O LYS A 20 -3.352 -1.386 1.804 1.00 0.00 O ATOM 232 CB LYS A 20 -1.639 0.845 3.756 1.00 0.00 C ATOM 233 CG LYS A 20 -2.032 1.102 5.200 1.00 0.00 C ATOM 234 CD LYS A 20 -1.498 2.435 5.695 1.00 0.00 C ATOM 235 CE LYS A 20 -2.036 2.773 7.077 1.00 0.00 C ATOM 236 NZ LYS A 20 -1.673 4.157 7.491 1.00 0.00 N ATOM 0 H LYS A 20 -1.057 -0.583 1.361 1.00 0.00 H new ATOM 0 HA LYS A 20 -1.399 -1.240 4.219 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.631 1.224 3.590 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.304 1.409 3.102 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -3.118 1.088 5.290 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -1.650 0.299 5.830 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -0.409 2.403 5.725 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.774 3.222 4.993 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -3.121 2.666 7.081 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -1.643 2.062 7.804 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -2.058 4.348 8.438 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -0.638 4.253 7.512 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -2.070 4.838 6.812 1.00 0.00 H new ATOM 250 N ALA A 21 -4.035 -0.920 3.897 1.00 0.00 N ATOM 251 CA ALA A 21 -5.429 -1.252 3.633 1.00 0.00 C ATOM 252 C ALA A 21 -6.353 -0.111 4.043 1.00 0.00 C ATOM 253 O ALA A 21 -6.049 0.646 4.966 1.00 0.00 O ATOM 254 CB ALA A 21 -5.814 -2.532 4.361 1.00 0.00 C ATOM 0 H ALA A 21 -3.847 -0.616 4.852 1.00 0.00 H new ATOM 0 HA ALA A 21 -5.542 -1.408 2.560 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -6.858 -2.768 4.155 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -5.182 -3.351 4.017 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -5.678 -2.395 5.434 1.00 0.00 H new ATOM 260 N PHE A 22 -7.481 0.009 3.352 1.00 0.00 N ATOM 261 CA PHE A 22 -8.449 1.060 3.643 1.00 0.00 C ATOM 262 C PHE A 22 -9.870 0.587 3.354 1.00 0.00 C ATOM 263 O PHE A 22 -10.076 -0.408 2.659 1.00 0.00 O ATOM 264 CB PHE A 22 -8.139 2.311 2.819 1.00 0.00 C ATOM 265 CG PHE A 22 -6.727 2.798 2.977 1.00 0.00 C ATOM 266 CD1 PHE A 22 -5.722 2.332 2.144 1.00 0.00 C ATOM 267 CD2 PHE A 22 -6.404 3.722 3.958 1.00 0.00 C ATOM 268 CE1 PHE A 22 -4.422 2.779 2.287 1.00 0.00 C ATOM 269 CE2 PHE A 22 -5.106 4.173 4.105 1.00 0.00 C ATOM 270 CZ PHE A 22 -4.113 3.699 3.269 1.00 0.00 C ATOM 0 H PHE A 22 -7.748 -0.609 2.586 1.00 0.00 H new ATOM 0 HA PHE A 22 -8.375 1.303 4.703 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -8.326 2.099 1.766 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -8.824 3.107 3.110 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -5.957 1.612 1.375 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -7.176 4.094 4.615 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -3.648 2.409 1.631 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -4.868 4.895 4.872 1.00 0.00 H new ATOM 0 HZ PHE A 22 -3.097 4.048 3.384 1.00 0.00 H new ATOM 280 N SER A 23 -10.849 1.307 3.894 1.00 0.00 N ATOM 281 CA SER A 23 -12.251 0.959 3.698 1.00 0.00 C ATOM 282 C SER A 23 -12.868 1.794 2.580 1.00 0.00 C ATOM 283 O SER A 23 -13.893 1.425 2.007 1.00 0.00 O ATOM 284 CB SER A 23 -13.035 1.165 4.996 1.00 0.00 C ATOM 285 OG SER A 23 -12.867 0.065 5.873 1.00 0.00 O ATOM 0 H SER A 23 -10.696 2.135 4.470 1.00 0.00 H new ATOM 0 HA SER A 23 -12.302 -0.092 3.413 1.00 0.00 H new ATOM 0 HB2 SER A 23 -12.700 2.079 5.486 1.00 0.00 H new ATOM 0 HB3 SER A 23 -14.093 1.295 4.769 1.00 0.00 H new ATOM 0 HG SER A 23 -13.376 0.222 6.695 1.00 0.00 H new ATOM 291 N HIS A 24 -12.235 2.922 2.275 1.00 0.00 N ATOM 292 CA HIS A 24 -12.720 3.811 1.225 1.00 0.00 C ATOM 293 C HIS A 24 -11.573 4.271 0.330 1.00 0.00 C ATOM 294 O HIS A 24 -10.402 4.134 0.686 1.00 0.00 O ATOM 295 CB HIS A 24 -13.422 5.023 1.838 1.00 0.00 C ATOM 296 CG HIS A 24 -14.595 5.502 1.040 1.00 0.00 C ATOM 297 ND1 HIS A 24 -14.522 6.554 0.151 1.00 0.00 N ATOM 298 CD2 HIS A 24 -15.876 5.065 0.998 1.00 0.00 C ATOM 299 CE1 HIS A 24 -15.707 6.745 -0.400 1.00 0.00 C ATOM 300 NE2 HIS A 24 -16.546 5.854 0.096 1.00 0.00 N ATOM 0 H HIS A 24 -11.385 3.242 2.740 1.00 0.00 H new ATOM 0 HA HIS A 24 -13.434 3.257 0.615 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -13.757 4.769 2.844 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -12.704 5.837 1.937 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -16.293 4.248 1.568 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -15.949 7.501 -1.132 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -17.532 5.766 -0.151 1.00 0.00 H new ATOM 308 N ARG A 25 -11.917 4.816 -0.832 1.00 0.00 N ATOM 309 CA ARG A 25 -10.916 5.294 -1.778 1.00 0.00 C ATOM 310 C ARG A 25 -10.291 6.600 -1.295 1.00 0.00 C ATOM 311 O ARG A 25 -9.072 6.705 -1.168 1.00 0.00 O ATOM 312 CB ARG A 25 -11.544 5.497 -3.158 1.00 0.00 C ATOM 313 CG ARG A 25 -11.471 4.267 -4.048 1.00 0.00 C ATOM 314 CD ARG A 25 -10.168 4.223 -4.831 1.00 0.00 C ATOM 315 NE ARG A 25 -10.039 5.358 -5.741 1.00 0.00 N ATOM 316 CZ ARG A 25 -9.219 5.371 -6.787 1.00 0.00 C ATOM 317 NH1 ARG A 25 -8.462 4.316 -7.053 1.00 0.00 N ATOM 318 NH2 ARG A 25 -9.158 6.441 -7.569 1.00 0.00 N ATOM 0 H ARG A 25 -12.881 4.938 -1.141 1.00 0.00 H new ATOM 0 HA ARG A 25 -10.132 4.541 -1.850 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -12.588 5.784 -3.034 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -11.043 6.326 -3.657 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -11.560 3.369 -3.437 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -12.313 4.267 -4.740 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -9.328 4.217 -4.137 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -10.118 3.295 -5.400 1.00 0.00 H new ATOM 0 HE ARG A 25 -10.609 6.185 -5.564 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -8.508 3.491 -6.454 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -7.834 4.329 -7.856 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -9.740 7.254 -7.368 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -8.529 6.451 -8.372 1.00 0.00 H new ATOM 332 N GLN A 26 -11.136 7.591 -1.028 1.00 0.00 N ATOM 333 CA GLN A 26 -10.665 8.889 -0.561 1.00 0.00 C ATOM 334 C GLN A 26 -9.494 8.729 0.403 1.00 0.00 C ATOM 335 O GLN A 26 -8.525 9.487 0.349 1.00 0.00 O ATOM 336 CB GLN A 26 -11.802 9.652 0.122 1.00 0.00 C ATOM 337 CG GLN A 26 -11.376 10.993 0.697 1.00 0.00 C ATOM 338 CD GLN A 26 -12.432 11.604 1.597 1.00 0.00 C ATOM 339 OE1 GLN A 26 -13.317 10.908 2.096 1.00 0.00 O ATOM 340 NE2 GLN A 26 -12.344 12.911 1.811 1.00 0.00 N ATOM 0 H GLN A 26 -12.149 7.520 -1.127 1.00 0.00 H new ATOM 0 HA GLN A 26 -10.324 9.456 -1.427 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -12.604 9.813 -0.598 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -12.212 9.036 0.923 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -10.453 10.865 1.262 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -11.157 11.681 -0.120 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -11.594 13.449 1.377 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -13.026 13.377 2.409 1.00 0.00 H new ATOM 349 N SER A 27 -9.590 7.739 1.284 1.00 0.00 N ATOM 350 CA SER A 27 -8.540 7.482 2.263 1.00 0.00 C ATOM 351 C SER A 27 -7.261 7.012 1.576 1.00 0.00 C ATOM 352 O SER A 27 -6.210 7.644 1.696 1.00 0.00 O ATOM 353 CB SER A 27 -9.003 6.434 3.276 1.00 0.00 C ATOM 354 OG SER A 27 -9.995 6.962 4.139 1.00 0.00 O ATOM 0 H SER A 27 -10.384 7.101 1.340 1.00 0.00 H new ATOM 0 HA SER A 27 -8.329 8.414 2.787 1.00 0.00 H new ATOM 0 HB2 SER A 27 -9.399 5.565 2.750 1.00 0.00 H new ATOM 0 HB3 SER A 27 -8.151 6.090 3.863 1.00 0.00 H new ATOM 0 HG SER A 27 -10.275 6.272 4.776 1.00 0.00 H new ATOM 360 N LEU A 28 -7.357 5.899 0.857 1.00 0.00 N ATOM 361 CA LEU A 28 -6.209 5.343 0.151 1.00 0.00 C ATOM 362 C LEU A 28 -5.531 6.405 -0.709 1.00 0.00 C ATOM 363 O LEU A 28 -4.318 6.596 -0.636 1.00 0.00 O ATOM 364 CB LEU A 28 -6.644 4.165 -0.723 1.00 0.00 C ATOM 365 CG LEU A 28 -5.625 3.683 -1.756 1.00 0.00 C ATOM 366 CD1 LEU A 28 -4.360 3.191 -1.069 1.00 0.00 C ATOM 367 CD2 LEU A 28 -6.224 2.585 -2.623 1.00 0.00 C ATOM 0 H LEU A 28 -8.219 5.364 0.748 1.00 0.00 H new ATOM 0 HA LEU A 28 -5.493 4.992 0.894 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -6.894 3.328 -0.071 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -7.558 4.445 -1.247 1.00 0.00 H new ATOM 0 HG LEU A 28 -5.362 4.523 -2.398 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -3.646 2.852 -1.820 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -3.920 4.004 -0.491 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -4.606 2.364 -0.403 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -5.485 2.254 -3.353 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -6.516 1.744 -1.994 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -7.101 2.970 -3.144 1.00 0.00 H new ATOM 379 N SER A 29 -6.325 7.096 -1.522 1.00 0.00 N ATOM 380 CA SER A 29 -5.802 8.139 -2.397 1.00 0.00 C ATOM 381 C SER A 29 -5.002 9.165 -1.600 1.00 0.00 C ATOM 382 O SER A 29 -3.787 9.283 -1.761 1.00 0.00 O ATOM 383 CB SER A 29 -6.946 8.832 -3.140 1.00 0.00 C ATOM 384 OG SER A 29 -6.452 9.655 -4.182 1.00 0.00 O ATOM 0 H SER A 29 -7.332 6.952 -1.593 1.00 0.00 H new ATOM 0 HA SER A 29 -5.138 7.671 -3.124 1.00 0.00 H new ATOM 0 HB2 SER A 29 -7.622 8.083 -3.553 1.00 0.00 H new ATOM 0 HB3 SER A 29 -7.526 9.434 -2.441 1.00 0.00 H new ATOM 0 HG SER A 29 -7.202 10.085 -4.643 1.00 0.00 H new ATOM 390 N VAL A 30 -5.693 9.908 -0.741 1.00 0.00 N ATOM 391 CA VAL A 30 -5.049 10.924 0.082 1.00 0.00 C ATOM 392 C VAL A 30 -3.820 10.362 0.788 1.00 0.00 C ATOM 393 O VAL A 30 -2.799 11.039 0.912 1.00 0.00 O ATOM 394 CB VAL A 30 -6.019 11.491 1.136 1.00 0.00 C ATOM 395 CG1 VAL A 30 -5.315 12.515 2.013 1.00 0.00 C ATOM 396 CG2 VAL A 30 -7.239 12.101 0.463 1.00 0.00 C ATOM 0 H VAL A 30 -6.699 9.825 -0.597 1.00 0.00 H new ATOM 0 HA VAL A 30 -4.743 11.727 -0.589 1.00 0.00 H new ATOM 0 HB VAL A 30 -6.355 10.673 1.773 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -6.016 12.905 2.751 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -4.476 12.042 2.523 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -4.948 13.334 1.394 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -7.914 12.497 1.222 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -6.924 12.908 -0.199 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -7.755 11.336 -0.118 1.00 0.00 H new ATOM 406 N HIS A 31 -3.925 9.120 1.248 1.00 0.00 N ATOM 407 CA HIS A 31 -2.821 8.465 1.941 1.00 0.00 C ATOM 408 C HIS A 31 -1.600 8.352 1.033 1.00 0.00 C ATOM 409 O HIS A 31 -0.497 8.747 1.410 1.00 0.00 O ATOM 410 CB HIS A 31 -3.245 7.076 2.421 1.00 0.00 C ATOM 411 CG HIS A 31 -2.117 6.093 2.477 1.00 0.00 C ATOM 412 ND1 HIS A 31 -1.160 6.100 3.471 1.00 0.00 N ATOM 413 CD2 HIS A 31 -1.796 5.065 1.656 1.00 0.00 C ATOM 414 CE1 HIS A 31 -0.299 5.121 3.258 1.00 0.00 C ATOM 415 NE2 HIS A 31 -0.663 4.478 2.163 1.00 0.00 N ATOM 0 H HIS A 31 -4.763 8.546 1.154 1.00 0.00 H new ATOM 0 HA HIS A 31 -2.554 9.074 2.805 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -3.690 7.163 3.412 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -4.019 6.691 1.757 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -2.331 4.763 0.768 1.00 0.00 H new ATOM 0 HE1 HIS A 31 0.557 4.886 3.874 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -0.180 3.675 1.759 1.00 0.00 H new ATOM 423 N GLN A 32 -1.806 7.811 -0.163 1.00 0.00 N ATOM 424 CA GLN A 32 -0.721 7.645 -1.123 1.00 0.00 C ATOM 425 C GLN A 32 0.173 8.880 -1.152 1.00 0.00 C ATOM 426 O GLN A 32 1.341 8.804 -1.534 1.00 0.00 O ATOM 427 CB GLN A 32 -1.285 7.376 -2.520 1.00 0.00 C ATOM 428 CG GLN A 32 -1.782 5.952 -2.711 1.00 0.00 C ATOM 429 CD GLN A 32 -2.132 5.645 -4.154 1.00 0.00 C ATOM 430 OE1 GLN A 32 -1.262 5.626 -5.025 1.00 0.00 O ATOM 431 NE2 GLN A 32 -3.411 5.401 -4.414 1.00 0.00 N ATOM 0 H GLN A 32 -2.714 7.480 -0.490 1.00 0.00 H new ATOM 0 HA GLN A 32 -0.120 6.791 -0.811 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -2.106 8.067 -2.711 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -0.513 7.585 -3.261 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -1.016 5.255 -2.371 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -2.660 5.791 -2.086 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -4.099 5.427 -3.661 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -3.706 5.187 -5.367 1.00 0.00 H new ATOM 440 N ARG A 33 -0.383 10.017 -0.746 1.00 0.00 N ATOM 441 CA ARG A 33 0.365 11.268 -0.727 1.00 0.00 C ATOM 442 C ARG A 33 1.621 11.139 0.129 1.00 0.00 C ATOM 443 O ARG A 33 2.702 11.575 -0.268 1.00 0.00 O ATOM 444 CB ARG A 33 -0.513 12.403 -0.196 1.00 0.00 C ATOM 445 CG ARG A 33 -1.698 12.727 -1.090 1.00 0.00 C ATOM 446 CD ARG A 33 -2.442 13.962 -0.605 1.00 0.00 C ATOM 447 NE ARG A 33 -1.585 15.145 -0.587 1.00 0.00 N ATOM 448 CZ ARG A 33 -2.048 16.388 -0.652 1.00 0.00 C ATOM 449 NH1 ARG A 33 -3.352 16.610 -0.738 1.00 0.00 N ATOM 450 NH2 ARG A 33 -1.205 17.413 -0.631 1.00 0.00 N ATOM 0 H ARG A 33 -1.348 10.097 -0.426 1.00 0.00 H new ATOM 0 HA ARG A 33 0.666 11.497 -1.749 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -0.879 12.134 0.795 1.00 0.00 H new ATOM 0 HB3 ARG A 33 0.098 13.298 -0.078 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -1.352 12.887 -2.111 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -2.380 11.877 -1.115 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -3.300 14.146 -1.252 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -2.831 13.781 0.397 1.00 0.00 H new ATOM 0 HE ARG A 33 -0.576 15.009 -0.521 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -4.003 15.825 -0.754 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -3.704 17.566 -0.788 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -0.201 17.246 -0.565 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -1.561 18.367 -0.681 1.00 0.00 H new ATOM 464 N ILE A 34 1.470 10.537 1.304 1.00 0.00 N ATOM 465 CA ILE A 34 2.593 10.350 2.215 1.00 0.00 C ATOM 466 C ILE A 34 3.821 9.830 1.475 1.00 0.00 C ATOM 467 O ILE A 34 4.951 9.984 1.940 1.00 0.00 O ATOM 468 CB ILE A 34 2.239 9.371 3.350 1.00 0.00 C ATOM 469 CG1 ILE A 34 2.199 7.936 2.821 1.00 0.00 C ATOM 470 CG2 ILE A 34 0.905 9.747 3.977 1.00 0.00 C ATOM 471 CD1 ILE A 34 2.101 6.892 3.912 1.00 0.00 C ATOM 0 H ILE A 34 0.582 10.171 1.647 1.00 0.00 H new ATOM 0 HA ILE A 34 2.817 11.326 2.644 1.00 0.00 H new ATOM 0 HB ILE A 34 3.010 9.434 4.118 1.00 0.00 H new ATOM 0 HG12 ILE A 34 1.347 7.829 2.149 1.00 0.00 H new ATOM 0 HG13 ILE A 34 3.096 7.750 2.231 1.00 0.00 H new ATOM 0 HG21 ILE A 34 0.669 9.046 4.777 1.00 0.00 H new ATOM 0 HG22 ILE A 34 0.966 10.756 4.385 1.00 0.00 H new ATOM 0 HG23 ILE A 34 0.123 9.709 3.219 1.00 0.00 H new ATOM 0 HD11 ILE A 34 2.077 5.899 3.464 1.00 0.00 H new ATOM 0 HD12 ILE A 34 2.966 6.972 4.571 1.00 0.00 H new ATOM 0 HD13 ILE A 34 1.190 7.052 4.488 1.00 0.00 H new ATOM 483 N HIS A 35 3.592 9.216 0.318 1.00 0.00 N ATOM 484 CA HIS A 35 4.680 8.675 -0.488 1.00 0.00 C ATOM 485 C HIS A 35 5.263 9.748 -1.403 1.00 0.00 C ATOM 486 O HIS A 35 5.831 9.442 -2.452 1.00 0.00 O ATOM 487 CB HIS A 35 4.187 7.491 -1.321 1.00 0.00 C ATOM 488 CG HIS A 35 3.362 6.514 -0.542 1.00 0.00 C ATOM 489 ND1 HIS A 35 2.156 5.962 -0.810 1.00 0.00 N flip ATOM 490 CD2 HIS A 35 3.757 5.996 0.674 1.00 0.00 C flip ATOM 491 CE1 HIS A 35 1.847 5.128 0.236 1.00 0.00 C flip ATOM 492 NE2 HIS A 35 2.830 5.166 1.118 1.00 0.00 N flip ATOM 0 H HIS A 35 2.663 9.081 -0.082 1.00 0.00 H new ATOM 0 HA HIS A 35 5.464 8.332 0.187 1.00 0.00 H new ATOM 0 HB2 HIS A 35 3.598 7.866 -2.158 1.00 0.00 H new ATOM 0 HB3 HIS A 35 5.047 6.972 -1.744 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.680 6.232 1.183 1.00 0.00 H new ATOM 0 HE1 HIS A 35 0.947 4.537 0.324 1.00 0.00 H new ATOM 0 HE2 HIS A 35 2.867 4.643 1.993 1.00 0.00 H new