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 20:sc= -1.59 USER MOD Set 1.2: A 18 CYS SG : rot -57:sc= -1.31 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -5.12! C(o=-18!,f=-21!) USER MOD Set 1.4: A 35 HIS :FLIP no HE2:sc= -9.73! C(o=-19!,f=-18!) 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= 0.0679 K(o=0.068,f=-0.92) USER MOD Single : A 26 GLN : amide:sc= 0 K(o=0,f=-0.62) 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= -0.0102 K(o=-0.01,f=-1.3) USER MOD ----------------------------------------------------------------- ATOM 124 N PRO A 12 -11.772 -3.303 0.335 1.00 0.00 N ATOM 125 CA PRO A 12 -11.674 -3.544 -1.107 1.00 0.00 C ATOM 126 C PRO A 12 -10.509 -2.792 -1.743 1.00 0.00 C ATOM 127 O PRO A 12 -10.290 -2.875 -2.951 1.00 0.00 O ATOM 128 CB PRO A 12 -13.007 -3.017 -1.645 1.00 0.00 C ATOM 129 CG PRO A 12 -13.445 -2.003 -0.646 1.00 0.00 C ATOM 130 CD PRO A 12 -12.950 -2.493 0.686 1.00 0.00 C ATOM 0 HA PRO A 12 -11.492 -4.595 -1.333 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -12.887 -2.573 -2.633 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -13.739 -3.819 -1.742 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -13.031 -1.022 -0.879 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -14.530 -1.900 -0.645 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -12.687 -1.666 1.346 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -13.705 -3.085 1.202 1.00 0.00 H new ATOM 138 N TYR A 13 -9.765 -2.060 -0.921 1.00 0.00 N ATOM 139 CA TYR A 13 -8.624 -1.292 -1.404 1.00 0.00 C ATOM 140 C TYR A 13 -7.370 -1.613 -0.595 1.00 0.00 C ATOM 141 O TYR A 13 -7.451 -1.966 0.581 1.00 0.00 O ATOM 142 CB TYR A 13 -8.922 0.207 -1.329 1.00 0.00 C ATOM 143 CG TYR A 13 -10.152 0.618 -2.108 1.00 0.00 C ATOM 144 CD1 TYR A 13 -10.131 0.681 -3.495 1.00 0.00 C ATOM 145 CD2 TYR A 13 -11.334 0.944 -1.455 1.00 0.00 C ATOM 146 CE1 TYR A 13 -11.251 1.057 -4.210 1.00 0.00 C ATOM 147 CE2 TYR A 13 -12.460 1.320 -2.162 1.00 0.00 C ATOM 148 CZ TYR A 13 -12.414 1.376 -3.539 1.00 0.00 C ATOM 149 OH TYR A 13 -13.532 1.750 -4.247 1.00 0.00 O ATOM 0 H TYR A 13 -9.932 -1.982 0.082 1.00 0.00 H new ATOM 0 HA TYR A 13 -8.446 -1.569 -2.443 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -9.051 0.492 -0.285 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -8.061 0.760 -1.706 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -9.223 0.432 -4.024 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -11.373 0.903 -0.377 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -11.217 1.101 -5.289 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -13.371 1.569 -1.639 1.00 0.00 H new ATOM 0 HH TYR A 13 -14.265 1.940 -3.625 1.00 0.00 H new ATOM 159 N GLU A 14 -6.212 -1.486 -1.235 1.00 0.00 N ATOM 160 CA GLU A 14 -4.941 -1.762 -0.576 1.00 0.00 C ATOM 161 C GLU A 14 -3.783 -1.130 -1.341 1.00 0.00 C ATOM 162 O GLU A 14 -3.567 -1.423 -2.518 1.00 0.00 O ATOM 163 CB GLU A 14 -4.723 -3.271 -0.453 1.00 0.00 C ATOM 164 CG GLU A 14 -3.335 -3.648 0.039 1.00 0.00 C ATOM 165 CD GLU A 14 -3.085 -5.143 -0.008 1.00 0.00 C ATOM 166 OE1 GLU A 14 -3.732 -5.826 -0.829 1.00 0.00 O ATOM 167 OE2 GLU A 14 -2.244 -5.629 0.775 1.00 0.00 O ATOM 0 H GLU A 14 -6.128 -1.194 -2.209 1.00 0.00 H new ATOM 0 HA GLU A 14 -4.975 -1.325 0.422 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -5.466 -3.682 0.231 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -4.893 -3.735 -1.425 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -2.587 -3.139 -0.569 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -3.208 -3.294 1.062 1.00 0.00 H new ATOM 174 N CYS A 15 -3.039 -0.261 -0.666 1.00 0.00 N ATOM 175 CA CYS A 15 -1.902 0.415 -1.280 1.00 0.00 C ATOM 176 C CYS A 15 -0.916 -0.597 -1.858 1.00 0.00 C ATOM 177 O CYS A 15 -1.102 -1.806 -1.725 1.00 0.00 O ATOM 178 CB CYS A 15 -1.196 1.304 -0.256 1.00 0.00 C ATOM 179 SG CYS A 15 -0.396 2.775 -0.974 1.00 0.00 S ATOM 0 H CYS A 15 -3.203 -0.008 0.308 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.276 1.037 -2.093 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.922 1.626 0.491 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.443 0.712 0.265 1.00 0.00 H new ATOM 0 HG CYS A 15 -0.914 3.025 -2.140 1.00 0.00 H new ATOM 184 N SER A 16 0.133 -0.092 -2.499 1.00 0.00 N ATOM 185 CA SER A 16 1.147 -0.950 -3.101 1.00 0.00 C ATOM 186 C SER A 16 2.547 -0.511 -2.684 1.00 0.00 C ATOM 187 O SER A 16 3.381 -1.333 -2.305 1.00 0.00 O ATOM 188 CB SER A 16 1.026 -0.927 -4.625 1.00 0.00 C ATOM 189 OG SER A 16 1.603 -2.087 -5.200 1.00 0.00 O ATOM 0 H SER A 16 0.303 0.907 -2.615 1.00 0.00 H new ATOM 0 HA SER A 16 0.983 -1.968 -2.746 1.00 0.00 H new ATOM 0 HB2 SER A 16 -0.024 -0.861 -4.909 1.00 0.00 H new ATOM 0 HB3 SER A 16 1.519 -0.038 -5.019 1.00 0.00 H new ATOM 0 HG SER A 16 1.511 -2.049 -6.175 1.00 0.00 H new ATOM 195 N VAL A 17 2.798 0.793 -2.757 1.00 0.00 N ATOM 196 CA VAL A 17 4.096 1.343 -2.387 1.00 0.00 C ATOM 197 C VAL A 17 4.512 0.882 -0.995 1.00 0.00 C ATOM 198 O VAL A 17 5.611 0.361 -0.804 1.00 0.00 O ATOM 199 CB VAL A 17 4.084 2.883 -2.423 1.00 0.00 C ATOM 200 CG1 VAL A 17 4.052 3.383 -3.859 1.00 0.00 C ATOM 201 CG2 VAL A 17 2.901 3.425 -1.635 1.00 0.00 C ATOM 0 H VAL A 17 2.119 1.487 -3.069 1.00 0.00 H new ATOM 0 HA VAL A 17 4.815 0.975 -3.119 1.00 0.00 H new ATOM 0 HB VAL A 17 4.999 3.247 -1.957 1.00 0.00 H new ATOM 0 HG11 VAL A 17 4.044 4.473 -3.865 1.00 0.00 H new ATOM 0 HG12 VAL A 17 4.934 3.024 -4.389 1.00 0.00 H new ATOM 0 HG13 VAL A 17 3.155 3.011 -4.354 1.00 0.00 H new ATOM 0 HG21 VAL A 17 2.908 4.514 -1.671 1.00 0.00 H new ATOM 0 HG22 VAL A 17 1.973 3.054 -2.070 1.00 0.00 H new ATOM 0 HG23 VAL A 17 2.973 3.096 -0.598 1.00 0.00 H new ATOM 211 N CYS A 18 3.626 1.077 -0.024 1.00 0.00 N ATOM 212 CA CYS A 18 3.900 0.681 1.353 1.00 0.00 C ATOM 213 C CYS A 18 3.240 -0.657 1.675 1.00 0.00 C ATOM 214 O CYS A 18 3.850 -1.528 2.294 1.00 0.00 O ATOM 215 CB CYS A 18 3.402 1.755 2.322 1.00 0.00 C ATOM 216 SG CYS A 18 1.593 1.971 2.327 1.00 0.00 S ATOM 0 H CYS A 18 2.712 1.507 -0.165 1.00 0.00 H new ATOM 0 HA CYS A 18 4.978 0.571 1.467 1.00 0.00 H new ATOM 0 HB2 CYS A 18 3.729 1.500 3.330 1.00 0.00 H new ATOM 0 HB3 CYS A 18 3.870 2.706 2.066 1.00 0.00 H new ATOM 0 HG CYS A 18 1.186 2.249 1.124 1.00 0.00 H new ATOM 221 N GLY A 19 1.990 -0.812 1.250 1.00 0.00 N ATOM 222 CA GLY A 19 1.268 -2.045 1.503 1.00 0.00 C ATOM 223 C GLY A 19 0.221 -1.893 2.588 1.00 0.00 C ATOM 224 O GLY A 19 -0.006 -2.810 3.377 1.00 0.00 O ATOM 0 H GLY A 19 1.464 -0.106 0.735 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.787 -2.376 0.583 1.00 0.00 H new ATOM 0 HA3 GLY A 19 1.975 -2.823 1.791 1.00 0.00 H new ATOM 228 N LYS A 20 -0.421 -0.730 2.629 1.00 0.00 N ATOM 229 CA LYS A 20 -1.450 -0.458 3.625 1.00 0.00 C ATOM 230 C LYS A 20 -2.830 -0.841 3.099 1.00 0.00 C ATOM 231 O LYS A 20 -2.966 -1.309 1.969 1.00 0.00 O ATOM 232 CB LYS A 20 -1.434 1.022 4.014 1.00 0.00 C ATOM 233 CG LYS A 20 -1.949 1.287 5.419 1.00 0.00 C ATOM 234 CD LYS A 20 -1.312 2.528 6.021 1.00 0.00 C ATOM 235 CE LYS A 20 -1.323 2.478 7.541 1.00 0.00 C ATOM 236 NZ LYS A 20 -2.667 2.798 8.097 1.00 0.00 N ATOM 0 H LYS A 20 -0.246 0.040 1.983 1.00 0.00 H new ATOM 0 HA LYS A 20 -1.236 -1.061 4.507 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.415 1.400 3.932 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.040 1.583 3.302 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -3.032 1.408 5.394 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -1.740 0.425 6.053 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -0.285 2.620 5.666 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.847 3.415 5.681 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -1.019 1.486 7.874 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.590 3.184 7.933 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -2.633 2.753 9.135 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -2.946 3.755 7.801 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -3.362 2.110 7.744 1.00 0.00 H new ATOM 250 N ALA A 21 -3.851 -0.638 3.926 1.00 0.00 N ATOM 251 CA ALA A 21 -5.220 -0.960 3.543 1.00 0.00 C ATOM 252 C ALA A 21 -6.181 0.146 3.965 1.00 0.00 C ATOM 253 O ALA A 21 -5.911 0.893 4.906 1.00 0.00 O ATOM 254 CB ALA A 21 -5.641 -2.289 4.153 1.00 0.00 C ATOM 0 H ALA A 21 -3.755 -0.252 4.865 1.00 0.00 H new ATOM 0 HA ALA A 21 -5.257 -1.044 2.457 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -6.665 -2.516 3.858 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -4.978 -3.078 3.799 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -5.582 -2.226 5.240 1.00 0.00 H new ATOM 260 N PHE A 22 -7.305 0.247 3.262 1.00 0.00 N ATOM 261 CA PHE A 22 -8.307 1.263 3.563 1.00 0.00 C ATOM 262 C PHE A 22 -9.689 0.819 3.094 1.00 0.00 C ATOM 263 O PHE A 22 -9.851 0.335 1.974 1.00 0.00 O ATOM 264 CB PHE A 22 -7.932 2.590 2.900 1.00 0.00 C ATOM 265 CG PHE A 22 -6.515 3.013 3.163 1.00 0.00 C ATOM 266 CD1 PHE A 22 -5.492 2.617 2.317 1.00 0.00 C ATOM 267 CD2 PHE A 22 -6.206 3.806 4.256 1.00 0.00 C ATOM 268 CE1 PHE A 22 -4.187 3.005 2.556 1.00 0.00 C ATOM 269 CE2 PHE A 22 -4.903 4.196 4.500 1.00 0.00 C ATOM 270 CZ PHE A 22 -3.892 3.795 3.650 1.00 0.00 C ATOM 0 H PHE A 22 -7.544 -0.363 2.480 1.00 0.00 H new ATOM 0 HA PHE A 22 -8.337 1.400 4.644 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -8.083 2.505 1.824 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -8.607 3.368 3.256 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -5.717 1.998 1.461 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -6.992 4.123 4.925 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -3.399 2.691 1.888 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -4.676 4.814 5.356 1.00 0.00 H new ATOM 0 HZ PHE A 22 -2.873 4.098 3.840 1.00 0.00 H new ATOM 280 N SER A 23 -10.683 0.988 3.960 1.00 0.00 N ATOM 281 CA SER A 23 -12.052 0.601 3.637 1.00 0.00 C ATOM 282 C SER A 23 -12.600 1.449 2.493 1.00 0.00 C ATOM 283 O SER A 23 -13.265 0.938 1.591 1.00 0.00 O ATOM 284 CB SER A 23 -12.949 0.745 4.869 1.00 0.00 C ATOM 285 OG SER A 23 -13.988 -0.218 4.858 1.00 0.00 O ATOM 0 H SER A 23 -10.566 1.390 4.890 1.00 0.00 H new ATOM 0 HA SER A 23 -12.044 -0.442 3.322 1.00 0.00 H new ATOM 0 HB2 SER A 23 -12.351 0.630 5.773 1.00 0.00 H new ATOM 0 HB3 SER A 23 -13.378 1.747 4.896 1.00 0.00 H new ATOM 0 HG SER A 23 -14.546 -0.106 5.656 1.00 0.00 H new ATOM 291 N HIS A 24 -12.317 2.747 2.538 1.00 0.00 N ATOM 292 CA HIS A 24 -12.781 3.666 1.505 1.00 0.00 C ATOM 293 C HIS A 24 -11.707 3.877 0.443 1.00 0.00 C ATOM 294 O HIS A 24 -10.573 3.422 0.594 1.00 0.00 O ATOM 295 CB HIS A 24 -13.171 5.008 2.126 1.00 0.00 C ATOM 296 CG HIS A 24 -14.375 5.634 1.491 1.00 0.00 C ATOM 297 ND1 HIS A 24 -14.293 6.558 0.471 1.00 0.00 N ATOM 298 CD2 HIS A 24 -15.695 5.463 1.737 1.00 0.00 C ATOM 299 CE1 HIS A 24 -15.510 6.929 0.117 1.00 0.00 C ATOM 300 NE2 HIS A 24 -16.379 6.279 0.870 1.00 0.00 N ATOM 0 H HIS A 24 -11.769 3.186 3.278 1.00 0.00 H new ATOM 0 HA HIS A 24 -13.657 3.226 1.028 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -13.364 4.865 3.189 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -12.329 5.695 2.045 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -16.129 4.807 2.477 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -15.753 7.642 -0.656 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -17.394 6.369 0.816 1.00 0.00 H new ATOM 308 N ARG A 25 -12.072 4.568 -0.632 1.00 0.00 N ATOM 309 CA ARG A 25 -11.140 4.837 -1.720 1.00 0.00 C ATOM 310 C ARG A 25 -10.359 6.122 -1.463 1.00 0.00 C ATOM 311 O ARG A 25 -9.129 6.120 -1.448 1.00 0.00 O ATOM 312 CB ARG A 25 -11.891 4.941 -3.049 1.00 0.00 C ATOM 313 CG ARG A 25 -10.980 5.150 -4.248 1.00 0.00 C ATOM 314 CD ARG A 25 -11.709 4.877 -5.555 1.00 0.00 C ATOM 315 NE ARG A 25 -11.113 5.601 -6.675 1.00 0.00 N ATOM 316 CZ ARG A 25 -11.314 5.279 -7.948 1.00 0.00 C ATOM 317 NH1 ARG A 25 -12.092 4.252 -8.261 1.00 0.00 N ATOM 318 NH2 ARG A 25 -10.737 5.986 -8.911 1.00 0.00 N ATOM 0 H ARG A 25 -13.007 4.952 -0.773 1.00 0.00 H new ATOM 0 HA ARG A 25 -10.434 4.008 -1.773 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -12.473 4.032 -3.200 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -12.599 5.768 -2.993 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -10.604 6.173 -4.247 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -10.115 4.492 -4.168 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -11.691 3.807 -5.764 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -12.756 5.164 -5.453 1.00 0.00 H new ATOM 0 HE ARG A 25 -10.510 6.397 -6.468 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -12.538 3.707 -7.523 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -12.244 4.007 -9.239 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -10.139 6.777 -8.674 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -10.892 5.738 -9.888 1.00 0.00 H new ATOM 332 N GLN A 26 -11.084 7.218 -1.260 1.00 0.00 N ATOM 333 CA GLN A 26 -10.458 8.510 -1.005 1.00 0.00 C ATOM 334 C GLN A 26 -9.333 8.378 0.016 1.00 0.00 C ATOM 335 O GLN A 26 -8.251 8.938 -0.163 1.00 0.00 O ATOM 336 CB GLN A 26 -11.499 9.515 -0.507 1.00 0.00 C ATOM 337 CG GLN A 26 -11.868 9.333 0.957 1.00 0.00 C ATOM 338 CD GLN A 26 -13.061 10.174 1.366 1.00 0.00 C ATOM 339 OE1 GLN A 26 -13.444 11.112 0.667 1.00 0.00 O ATOM 340 NE2 GLN A 26 -13.657 9.841 2.506 1.00 0.00 N ATOM 0 H GLN A 26 -12.104 7.237 -1.267 1.00 0.00 H new ATOM 0 HA GLN A 26 -10.033 8.871 -1.942 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -11.116 10.525 -0.654 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -12.400 9.424 -1.114 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -12.088 8.282 1.145 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -11.012 9.596 1.579 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -13.306 9.056 3.054 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -14.465 10.371 2.833 1.00 0.00 H new ATOM 349 N SER A 27 -9.595 7.635 1.086 1.00 0.00 N ATOM 350 CA SER A 27 -8.606 7.432 2.138 1.00 0.00 C ATOM 351 C SER A 27 -7.275 6.973 1.550 1.00 0.00 C ATOM 352 O SER A 27 -6.210 7.453 1.943 1.00 0.00 O ATOM 353 CB SER A 27 -9.111 6.404 3.151 1.00 0.00 C ATOM 354 OG SER A 27 -9.983 7.003 4.094 1.00 0.00 O ATOM 0 H SER A 27 -10.485 7.163 1.247 1.00 0.00 H new ATOM 0 HA SER A 27 -8.450 8.384 2.645 1.00 0.00 H new ATOM 0 HB2 SER A 27 -9.631 5.600 2.630 1.00 0.00 H new ATOM 0 HB3 SER A 27 -8.265 5.953 3.669 1.00 0.00 H new ATOM 0 HG SER A 27 -10.293 6.325 4.729 1.00 0.00 H new ATOM 360 N LEU A 28 -7.342 6.041 0.606 1.00 0.00 N ATOM 361 CA LEU A 28 -6.144 5.515 -0.037 1.00 0.00 C ATOM 362 C LEU A 28 -5.450 6.595 -0.862 1.00 0.00 C ATOM 363 O LEU A 28 -4.226 6.720 -0.834 1.00 0.00 O ATOM 364 CB LEU A 28 -6.500 4.326 -0.931 1.00 0.00 C ATOM 365 CG LEU A 28 -5.361 3.758 -1.779 1.00 0.00 C ATOM 366 CD1 LEU A 28 -4.251 3.219 -0.889 1.00 0.00 C ATOM 367 CD2 LEU A 28 -5.879 2.669 -2.707 1.00 0.00 C ATOM 0 H LEU A 28 -8.214 5.634 0.269 1.00 0.00 H new ATOM 0 HA LEU A 28 -5.460 5.183 0.744 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -6.890 3.527 -0.300 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -7.307 4.628 -1.598 1.00 0.00 H new ATOM 0 HG LEU A 28 -4.951 4.563 -2.389 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -3.449 2.819 -1.509 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -3.861 4.024 -0.266 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -4.647 2.427 -0.253 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -5.055 2.276 -3.303 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -6.315 1.864 -2.115 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -6.639 3.086 -3.368 1.00 0.00 H new ATOM 379 N SER A 29 -6.241 7.374 -1.592 1.00 0.00 N ATOM 380 CA SER A 29 -5.703 8.443 -2.426 1.00 0.00 C ATOM 381 C SER A 29 -4.940 9.459 -1.581 1.00 0.00 C ATOM 382 O SER A 29 -3.772 9.748 -1.841 1.00 0.00 O ATOM 383 CB SER A 29 -6.831 9.141 -3.188 1.00 0.00 C ATOM 384 OG SER A 29 -6.346 10.271 -3.893 1.00 0.00 O ATOM 0 H SER A 29 -7.257 7.285 -1.623 1.00 0.00 H new ATOM 0 HA SER A 29 -5.011 7.999 -3.142 1.00 0.00 H new ATOM 0 HB2 SER A 29 -7.289 8.441 -3.887 1.00 0.00 H new ATOM 0 HB3 SER A 29 -7.609 9.450 -2.490 1.00 0.00 H new ATOM 0 HG SER A 29 -7.085 10.699 -4.373 1.00 0.00 H new ATOM 390 N VAL A 30 -5.609 9.998 -0.567 1.00 0.00 N ATOM 391 CA VAL A 30 -4.995 10.980 0.318 1.00 0.00 C ATOM 392 C VAL A 30 -3.806 10.383 1.063 1.00 0.00 C ATOM 393 O VAL A 30 -2.853 11.087 1.398 1.00 0.00 O ATOM 394 CB VAL A 30 -6.009 11.523 1.343 1.00 0.00 C ATOM 395 CG1 VAL A 30 -5.340 12.516 2.281 1.00 0.00 C ATOM 396 CG2 VAL A 30 -7.193 12.162 0.634 1.00 0.00 C ATOM 0 H VAL A 30 -6.577 9.771 -0.338 1.00 0.00 H new ATOM 0 HA VAL A 30 -4.650 11.800 -0.311 1.00 0.00 H new ATOM 0 HB VAL A 30 -6.379 10.689 1.939 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -6.071 12.889 2.998 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -4.528 12.022 2.815 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -4.940 13.350 1.703 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -7.899 12.540 1.373 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -6.843 12.986 0.012 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -7.687 11.419 0.008 1.00 0.00 H new ATOM 406 N HIS A 31 -3.869 9.080 1.318 1.00 0.00 N ATOM 407 CA HIS A 31 -2.796 8.386 2.022 1.00 0.00 C ATOM 408 C HIS A 31 -1.553 8.277 1.145 1.00 0.00 C ATOM 409 O HIS A 31 -0.473 8.728 1.526 1.00 0.00 O ATOM 410 CB HIS A 31 -3.257 6.993 2.451 1.00 0.00 C ATOM 411 CG HIS A 31 -2.144 5.993 2.531 1.00 0.00 C ATOM 412 ND1 HIS A 31 -1.217 5.980 3.552 1.00 0.00 N ATOM 413 CD2 HIS A 31 -1.814 4.968 1.712 1.00 0.00 C ATOM 414 CE1 HIS A 31 -0.364 4.991 3.356 1.00 0.00 C ATOM 415 NE2 HIS A 31 -0.704 4.361 2.246 1.00 0.00 N ATOM 0 H HIS A 31 -4.651 8.484 1.048 1.00 0.00 H new ATOM 0 HA HIS A 31 -2.542 8.965 2.910 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -3.742 7.063 3.425 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -4.007 6.634 1.746 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -2.328 4.681 0.807 1.00 0.00 H new ATOM 0 HE1 HIS A 31 0.470 4.740 3.995 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -0.221 3.555 1.850 1.00 0.00 H new ATOM 423 N GLN A 32 -1.713 7.674 -0.029 1.00 0.00 N ATOM 424 CA GLN A 32 -0.602 7.505 -0.958 1.00 0.00 C ATOM 425 C GLN A 32 0.269 8.756 -0.998 1.00 0.00 C ATOM 426 O GLN A 32 1.474 8.678 -1.241 1.00 0.00 O ATOM 427 CB GLN A 32 -1.126 7.188 -2.360 1.00 0.00 C ATOM 428 CG GLN A 32 -1.366 5.706 -2.599 1.00 0.00 C ATOM 429 CD GLN A 32 -1.687 5.393 -4.047 1.00 0.00 C ATOM 430 OE1 GLN A 32 -1.447 6.208 -4.938 1.00 0.00 O ATOM 431 NE2 GLN A 32 -2.234 4.208 -4.290 1.00 0.00 N ATOM 0 H GLN A 32 -2.601 7.295 -0.359 1.00 0.00 H new ATOM 0 HA GLN A 32 0.008 6.672 -0.609 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -2.058 7.729 -2.521 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -0.412 7.556 -3.097 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.481 5.145 -2.298 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -2.188 5.368 -1.967 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -2.416 3.563 -3.521 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -2.472 3.943 -5.246 1.00 0.00 H new ATOM 440 N ARG A 33 -0.348 9.909 -0.760 1.00 0.00 N ATOM 441 CA ARG A 33 0.372 11.177 -0.771 1.00 0.00 C ATOM 442 C ARG A 33 1.584 11.122 0.154 1.00 0.00 C ATOM 443 O ARG A 33 2.675 11.562 -0.210 1.00 0.00 O ATOM 444 CB ARG A 33 -0.555 12.317 -0.347 1.00 0.00 C ATOM 445 CG ARG A 33 -1.770 12.480 -1.246 1.00 0.00 C ATOM 446 CD ARG A 33 -2.275 13.915 -1.245 1.00 0.00 C ATOM 447 NE ARG A 33 -2.834 14.298 0.049 1.00 0.00 N ATOM 448 CZ ARG A 33 -2.917 15.555 0.470 1.00 0.00 C ATOM 449 NH1 ARG A 33 -2.480 16.545 -0.296 1.00 0.00 N ATOM 450 NH2 ARG A 33 -3.439 15.823 1.661 1.00 0.00 N ATOM 0 H ARG A 33 -1.344 9.991 -0.557 1.00 0.00 H new ATOM 0 HA ARG A 33 0.721 11.360 -1.787 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -0.891 12.140 0.675 1.00 0.00 H new ATOM 0 HB3 ARG A 33 0.009 13.250 -0.340 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -1.514 12.184 -2.263 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -2.564 11.813 -0.911 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -1.456 14.588 -1.499 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -3.035 14.032 -2.017 1.00 0.00 H new ATOM 0 HE ARG A 33 -3.179 13.560 0.663 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -2.079 16.342 -1.212 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -2.545 17.509 0.030 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -3.776 15.064 2.253 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -3.503 16.788 1.984 1.00 0.00 H new ATOM 464 N ILE A 34 1.385 10.581 1.351 1.00 0.00 N ATOM 465 CA ILE A 34 2.461 10.468 2.327 1.00 0.00 C ATOM 466 C ILE A 34 3.749 9.980 1.672 1.00 0.00 C ATOM 467 O ILE A 34 4.845 10.214 2.182 1.00 0.00 O ATOM 468 CB ILE A 34 2.085 9.509 3.472 1.00 0.00 C ATOM 469 CG1 ILE A 34 2.176 8.057 3.001 1.00 0.00 C ATOM 470 CG2 ILE A 34 0.687 9.819 3.985 1.00 0.00 C ATOM 471 CD1 ILE A 34 1.944 7.048 4.103 1.00 0.00 C ATOM 0 H ILE A 34 0.488 10.214 1.668 1.00 0.00 H new ATOM 0 HA ILE A 34 2.620 11.465 2.737 1.00 0.00 H new ATOM 0 HB ILE A 34 2.791 9.650 4.291 1.00 0.00 H new ATOM 0 HG12 ILE A 34 1.444 7.894 2.210 1.00 0.00 H new ATOM 0 HG13 ILE A 34 3.160 7.886 2.565 1.00 0.00 H new ATOM 0 HG21 ILE A 34 0.436 9.133 4.794 1.00 0.00 H new ATOM 0 HG22 ILE A 34 0.654 10.844 4.355 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -0.032 9.703 3.174 1.00 0.00 H new ATOM 0 HD11 ILE A 34 2.024 6.040 3.696 1.00 0.00 H new ATOM 0 HD12 ILE A 34 2.692 7.184 4.884 1.00 0.00 H new ATOM 0 HD13 ILE A 34 0.949 7.192 4.524 1.00 0.00 H new ATOM 483 N HIS A 35 3.608 9.301 0.538 1.00 0.00 N ATOM 484 CA HIS A 35 4.761 8.781 -0.189 1.00 0.00 C ATOM 485 C HIS A 35 5.329 9.837 -1.133 1.00 0.00 C ATOM 486 O HIS A 35 5.935 9.509 -2.153 1.00 0.00 O ATOM 487 CB HIS A 35 4.371 7.531 -0.979 1.00 0.00 C ATOM 488 CG HIS A 35 3.510 6.580 -0.206 1.00 0.00 C ATOM 489 ND1 HIS A 35 2.319 6.014 -0.514 1.00 0.00 N flip ATOM 490 CD2 HIS A 35 3.845 6.107 1.045 1.00 0.00 C flip ATOM 491 CE1 HIS A 35 1.961 5.217 0.545 1.00 0.00 C flip ATOM 492 NE2 HIS A 35 2.899 5.290 1.472 1.00 0.00 N flip ATOM 0 H HIS A 35 2.708 9.098 0.103 1.00 0.00 H new ATOM 0 HA HIS A 35 5.529 8.517 0.538 1.00 0.00 H new ATOM 0 HB2 HIS A 35 3.844 7.833 -1.884 1.00 0.00 H new ATOM 0 HB3 HIS A 35 5.277 7.014 -1.295 1.00 0.00 H new ATOM 0 HD1 HIS A 35 1.787 6.154 -1.373 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.741 6.364 1.591 1.00 0.00 H new ATOM 0 HE1 HIS A 35 1.059 4.626 0.610 1.00 0.00 H new