USER MOD reduce.3.24.130724 H: found=0, std=0, add=193, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 190 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 -161:sc= -1.07 USER MOD Set 1.2: A 18 CYS SG : rot -113:sc= 0.0369 USER MOD Set 1.3: A 31 HIS : no HE2:sc= -1.96 K(o=-6.5,f=-9) USER MOD Set 1.4: A 35 HIS : no HE2:sc= -3.46! C(o=-6.5!,f=-7.8!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot -59:sc= 1.11 USER MOD Single : A 20 LYS NZ :NH3+ 169:sc= 0 (180deg=-0.0921) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= -0.0456 X(o=-0.046,f=0) USER MOD Single : A 30 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0193) USER MOD Single : A 32 GLN : amide:sc= 0 K(o=0,f=-1.4) USER MOD Single : A 33 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0469) USER MOD ----------------------------------------------------------------- ATOM 140 N TYR A 13 -7.294 -1.118 0.221 1.00 0.00 N ATOM 141 CA TYR A 13 -6.174 -0.275 -0.180 1.00 0.00 C ATOM 142 C TYR A 13 -4.843 -0.944 0.149 1.00 0.00 C ATOM 143 O TYR A 13 -4.612 -1.370 1.281 1.00 0.00 O ATOM 144 CB TYR A 13 -6.258 1.086 0.515 1.00 0.00 C ATOM 145 CG TYR A 13 -7.634 1.710 0.457 1.00 0.00 C ATOM 146 CD1 TYR A 13 -8.573 1.465 1.452 1.00 0.00 C ATOM 147 CD2 TYR A 13 -7.995 2.547 -0.592 1.00 0.00 C ATOM 148 CE1 TYR A 13 -9.831 2.033 1.402 1.00 0.00 C ATOM 149 CE2 TYR A 13 -9.250 3.121 -0.649 1.00 0.00 C ATOM 150 CZ TYR A 13 -10.165 2.861 0.350 1.00 0.00 C ATOM 151 OH TYR A 13 -11.417 3.430 0.298 1.00 0.00 O ATOM 0 HA TYR A 13 -6.230 -0.129 -1.259 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -5.964 0.971 1.558 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -5.540 1.765 0.054 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -8.315 0.819 2.278 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -7.282 2.752 -1.376 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -10.550 1.830 2.182 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -9.513 3.770 -1.471 1.00 0.00 H new ATOM 0 HH TYR A 13 -11.490 3.986 -0.505 1.00 0.00 H new ATOM 161 N ILE A 14 -3.970 -1.032 -0.850 1.00 0.00 N ATOM 162 CA ILE A 14 -2.662 -1.648 -0.668 1.00 0.00 C ATOM 163 C ILE A 14 -1.551 -0.738 -1.182 1.00 0.00 C ATOM 164 O ILE A 14 -1.777 0.111 -2.044 1.00 0.00 O ATOM 165 CB ILE A 14 -2.573 -3.006 -1.389 1.00 0.00 C ATOM 166 CG1 ILE A 14 -3.911 -3.743 -1.301 1.00 0.00 C ATOM 167 CG2 ILE A 14 -1.457 -3.850 -0.793 1.00 0.00 C ATOM 168 CD1 ILE A 14 -4.363 -4.007 0.118 1.00 0.00 C ATOM 0 H ILE A 14 -4.145 -0.685 -1.793 1.00 0.00 H new ATOM 0 HA ILE A 14 -2.534 -1.806 0.403 1.00 0.00 H new ATOM 0 HB ILE A 14 -2.346 -2.829 -2.440 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -4.674 -3.157 -1.814 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -3.829 -4.692 -1.830 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -1.407 -4.807 -1.313 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -0.507 -3.327 -0.903 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -1.656 -4.022 0.265 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -5.318 -4.532 0.104 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -3.620 -4.619 0.629 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -4.477 -3.060 0.646 1.00 0.00 H new ATOM 180 N CYS A 15 -0.348 -0.923 -0.648 1.00 0.00 N ATOM 181 CA CYS A 15 0.801 -0.121 -1.052 1.00 0.00 C ATOM 182 C CYS A 15 1.596 -0.825 -2.148 1.00 0.00 C ATOM 183 O CYS A 15 2.191 -1.879 -1.920 1.00 0.00 O ATOM 184 CB CYS A 15 1.704 0.157 0.151 1.00 0.00 C ATOM 185 SG CYS A 15 3.106 1.262 -0.212 1.00 0.00 S ATOM 0 H CYS A 15 -0.144 -1.622 0.066 1.00 0.00 H new ATOM 0 HA CYS A 15 0.432 0.826 -1.446 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.105 0.598 0.948 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.090 -0.790 0.529 1.00 0.00 H new ATOM 0 HG CYS A 15 4.013 1.130 0.710 1.00 0.00 H new ATOM 190 N THR A 16 1.604 -0.234 -3.339 1.00 0.00 N ATOM 191 CA THR A 16 2.325 -0.803 -4.470 1.00 0.00 C ATOM 192 C THR A 16 3.795 -0.401 -4.443 1.00 0.00 C ATOM 193 O THR A 16 4.411 -0.192 -5.488 1.00 0.00 O ATOM 194 CB THR A 16 1.708 -0.360 -5.810 1.00 0.00 C ATOM 195 OG1 THR A 16 2.423 -0.954 -6.899 1.00 0.00 O ATOM 196 CG2 THR A 16 1.736 1.155 -5.945 1.00 0.00 C ATOM 0 H THR A 16 1.119 0.639 -3.545 1.00 0.00 H new ATOM 0 HA THR A 16 2.246 -1.887 -4.383 1.00 0.00 H new ATOM 0 HB THR A 16 0.670 -0.692 -5.833 1.00 0.00 H new ATOM 0 HG1 THR A 16 3.363 -0.680 -6.861 1.00 0.00 H new ATOM 0 HG21 THR A 16 1.295 1.443 -6.899 1.00 0.00 H new ATOM 0 HG22 THR A 16 1.166 1.603 -5.131 1.00 0.00 H new ATOM 0 HG23 THR A 16 2.767 1.505 -5.901 1.00 0.00 H new ATOM 204 N VAL A 17 4.353 -0.295 -3.241 1.00 0.00 N ATOM 205 CA VAL A 17 5.753 0.080 -3.079 1.00 0.00 C ATOM 206 C VAL A 17 6.500 -0.940 -2.228 1.00 0.00 C ATOM 207 O VAL A 17 7.633 -1.312 -2.536 1.00 0.00 O ATOM 208 CB VAL A 17 5.889 1.471 -2.431 1.00 0.00 C ATOM 209 CG1 VAL A 17 7.355 1.824 -2.228 1.00 0.00 C ATOM 210 CG2 VAL A 17 5.191 2.524 -3.278 1.00 0.00 C ATOM 0 H VAL A 17 3.857 -0.463 -2.366 1.00 0.00 H new ATOM 0 HA VAL A 17 6.192 0.107 -4.077 1.00 0.00 H new ATOM 0 HB VAL A 17 5.407 1.446 -1.454 1.00 0.00 H new ATOM 0 HG11 VAL A 17 7.432 2.810 -1.769 1.00 0.00 H new ATOM 0 HG12 VAL A 17 7.821 1.084 -1.577 1.00 0.00 H new ATOM 0 HG13 VAL A 17 7.864 1.832 -3.192 1.00 0.00 H new ATOM 0 HG21 VAL A 17 5.297 3.500 -2.805 1.00 0.00 H new ATOM 0 HG22 VAL A 17 5.642 2.550 -4.270 1.00 0.00 H new ATOM 0 HG23 VAL A 17 4.133 2.277 -3.367 1.00 0.00 H new ATOM 220 N CYS A 18 5.859 -1.391 -1.155 1.00 0.00 N ATOM 221 CA CYS A 18 6.462 -2.369 -0.258 1.00 0.00 C ATOM 222 C CYS A 18 5.621 -3.641 -0.196 1.00 0.00 C ATOM 223 O CYS A 18 6.154 -4.749 -0.161 1.00 0.00 O ATOM 224 CB CYS A 18 6.617 -1.778 1.145 1.00 0.00 C ATOM 225 SG CYS A 18 5.047 -1.260 1.911 1.00 0.00 S ATOM 0 H CYS A 18 4.921 -1.094 -0.886 1.00 0.00 H new ATOM 0 HA CYS A 18 7.447 -2.624 -0.648 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.096 -2.516 1.788 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.285 -0.918 1.094 1.00 0.00 H new ATOM 0 HG CYS A 18 5.032 0.034 2.037 1.00 0.00 H new ATOM 230 N GLY A 19 4.302 -3.472 -0.182 1.00 0.00 N ATOM 231 CA GLY A 19 3.408 -4.614 -0.125 1.00 0.00 C ATOM 232 C GLY A 19 2.659 -4.698 1.190 1.00 0.00 C ATOM 233 O GLY A 19 2.646 -5.744 1.841 1.00 0.00 O ATOM 0 H GLY A 19 3.837 -2.565 -0.209 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.692 -4.552 -0.944 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.982 -5.529 -0.272 1.00 0.00 H new ATOM 237 N LYS A 20 2.034 -3.594 1.585 1.00 0.00 N ATOM 238 CA LYS A 20 1.279 -3.546 2.831 1.00 0.00 C ATOM 239 C LYS A 20 -0.176 -3.166 2.572 1.00 0.00 C ATOM 240 O LYS A 20 -0.493 -2.544 1.559 1.00 0.00 O ATOM 241 CB LYS A 20 1.914 -2.545 3.798 1.00 0.00 C ATOM 242 CG LYS A 20 1.211 -2.466 5.142 1.00 0.00 C ATOM 243 CD LYS A 20 2.130 -1.920 6.221 1.00 0.00 C ATOM 244 CE LYS A 20 1.512 -2.062 7.604 1.00 0.00 C ATOM 245 NZ LYS A 20 1.504 -3.478 8.065 1.00 0.00 N ATOM 0 H LYS A 20 2.036 -2.720 1.059 1.00 0.00 H new ATOM 0 HA LYS A 20 1.302 -4.539 3.279 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.957 -2.819 3.959 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.912 -1.557 3.338 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.331 -1.829 5.056 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.860 -3.457 5.429 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.083 -2.449 6.191 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.342 -0.870 6.022 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.069 -1.452 8.315 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.491 -1.680 7.587 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.251 -3.513 9.073 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.807 -4.018 7.514 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.448 -3.892 7.930 1.00 0.00 H new ATOM 259 N ALA A 21 -1.055 -3.543 3.495 1.00 0.00 N ATOM 260 CA ALA A 21 -2.474 -3.238 3.367 1.00 0.00 C ATOM 261 C ALA A 21 -2.903 -2.186 4.385 1.00 0.00 C ATOM 262 O ALA A 21 -2.260 -2.009 5.419 1.00 0.00 O ATOM 263 CB ALA A 21 -3.303 -4.503 3.532 1.00 0.00 C ATOM 0 H ALA A 21 -0.809 -4.060 4.339 1.00 0.00 H new ATOM 0 HA ALA A 21 -2.645 -2.832 2.370 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -4.361 -4.260 3.434 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -3.024 -5.224 2.764 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -3.119 -4.933 4.517 1.00 0.00 H new ATOM 269 N PHE A 22 -3.994 -1.489 4.084 1.00 0.00 N ATOM 270 CA PHE A 22 -4.508 -0.453 4.972 1.00 0.00 C ATOM 271 C PHE A 22 -6.024 -0.331 4.845 1.00 0.00 C ATOM 272 O PHE A 22 -6.565 -0.287 3.740 1.00 0.00 O ATOM 273 CB PHE A 22 -3.849 0.892 4.657 1.00 0.00 C ATOM 274 CG PHE A 22 -2.391 0.943 5.014 1.00 0.00 C ATOM 275 CD1 PHE A 22 -1.990 1.268 6.300 1.00 0.00 C ATOM 276 CD2 PHE A 22 -1.421 0.666 4.063 1.00 0.00 C ATOM 277 CE1 PHE A 22 -0.649 1.316 6.632 1.00 0.00 C ATOM 278 CE2 PHE A 22 -0.079 0.712 4.390 1.00 0.00 C ATOM 279 CZ PHE A 22 0.308 1.038 5.675 1.00 0.00 C ATOM 0 H PHE A 22 -4.539 -1.623 3.232 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.268 -0.736 5.997 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -3.962 1.103 3.594 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.375 1.680 5.196 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.734 1.486 7.052 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -1.717 0.412 3.056 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.350 1.570 7.638 1.00 0.00 H new ATOM 0 HE2 PHE A 22 0.667 0.493 3.641 1.00 0.00 H new ATOM 0 HZ PHE A 22 1.356 1.076 5.931 1.00 0.00 H new ATOM 289 N THR A 23 -6.705 -0.277 5.986 1.00 0.00 N ATOM 290 CA THR A 23 -8.157 -0.162 6.004 1.00 0.00 C ATOM 291 C THR A 23 -8.620 1.088 5.264 1.00 0.00 C ATOM 292 O THR A 23 -9.308 0.999 4.247 1.00 0.00 O ATOM 293 CB THR A 23 -8.699 -0.121 7.446 1.00 0.00 C ATOM 294 OG1 THR A 23 -8.083 -1.148 8.230 1.00 0.00 O ATOM 295 CG2 THR A 23 -10.210 -0.302 7.461 1.00 0.00 C ATOM 0 H THR A 23 -6.273 -0.311 6.909 1.00 0.00 H new ATOM 0 HA THR A 23 -8.550 -1.045 5.500 1.00 0.00 H new ATOM 0 HB THR A 23 -8.461 0.853 7.873 1.00 0.00 H new ATOM 0 HG1 THR A 23 -8.431 -1.114 9.145 1.00 0.00 H new ATOM 0 HG21 THR A 23 -10.570 -0.270 8.489 1.00 0.00 H new ATOM 0 HG22 THR A 23 -10.678 0.498 6.887 1.00 0.00 H new ATOM 0 HG23 THR A 23 -10.466 -1.264 7.017 1.00 0.00 H new ATOM 303 N ASP A 24 -8.237 2.250 5.780 1.00 0.00 N ATOM 304 CA ASP A 24 -8.611 3.519 5.166 1.00 0.00 C ATOM 305 C ASP A 24 -7.531 3.994 4.198 1.00 0.00 C ATOM 306 O ASP A 24 -6.338 3.901 4.489 1.00 0.00 O ATOM 307 CB ASP A 24 -8.850 4.580 6.241 1.00 0.00 C ATOM 308 CG ASP A 24 -9.355 3.983 7.540 1.00 0.00 C ATOM 309 OD1 ASP A 24 -10.189 3.055 7.482 1.00 0.00 O ATOM 310 OD2 ASP A 24 -8.917 4.444 8.615 1.00 0.00 O ATOM 0 H ASP A 24 -7.668 2.340 6.622 1.00 0.00 H new ATOM 0 HA ASP A 24 -9.534 3.365 4.607 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -7.921 5.119 6.429 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -9.573 5.309 5.874 1.00 0.00 H new ATOM 315 N ARG A 25 -7.958 4.501 3.046 1.00 0.00 N ATOM 316 CA ARG A 25 -7.028 4.987 2.034 1.00 0.00 C ATOM 317 C ARG A 25 -5.983 5.909 2.655 1.00 0.00 C ATOM 318 O ARG A 25 -4.785 5.760 2.411 1.00 0.00 O ATOM 319 CB ARG A 25 -7.784 5.727 0.929 1.00 0.00 C ATOM 320 CG ARG A 25 -6.883 6.268 -0.169 1.00 0.00 C ATOM 321 CD ARG A 25 -7.657 7.138 -1.147 1.00 0.00 C ATOM 322 NE ARG A 25 -6.916 7.360 -2.386 1.00 0.00 N ATOM 323 CZ ARG A 25 -6.771 6.438 -3.330 1.00 0.00 C ATOM 324 NH1 ARG A 25 -7.313 5.237 -3.178 1.00 0.00 N ATOM 325 NH2 ARG A 25 -6.083 6.716 -4.431 1.00 0.00 N ATOM 0 H ARG A 25 -8.942 4.586 2.790 1.00 0.00 H new ATOM 0 HA ARG A 25 -6.518 4.126 1.602 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -8.516 5.052 0.486 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -8.340 6.554 1.372 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -6.075 6.849 0.275 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -6.422 5.438 -0.705 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -8.612 6.665 -1.375 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -7.880 8.098 -0.681 1.00 0.00 H new ATOM 0 HE ARG A 25 -6.487 8.273 -2.534 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -7.843 5.020 -2.334 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -7.200 4.531 -3.905 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -5.665 7.639 -4.552 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -5.972 6.007 -5.156 1.00 0.00 H new ATOM 339 N SER A 26 -6.444 6.863 3.458 1.00 0.00 N ATOM 340 CA SER A 26 -5.550 7.812 4.111 1.00 0.00 C ATOM 341 C SER A 26 -4.301 7.110 4.635 1.00 0.00 C ATOM 342 O SER A 26 -3.181 7.450 4.259 1.00 0.00 O ATOM 343 CB SER A 26 -6.273 8.518 5.260 1.00 0.00 C ATOM 344 OG SER A 26 -7.233 9.437 4.770 1.00 0.00 O ATOM 0 H SER A 26 -7.432 6.999 3.672 1.00 0.00 H new ATOM 0 HA SER A 26 -5.245 8.554 3.373 1.00 0.00 H new ATOM 0 HB2 SER A 26 -6.763 7.779 5.894 1.00 0.00 H new ATOM 0 HB3 SER A 26 -5.548 9.042 5.883 1.00 0.00 H new ATOM 0 HG SER A 26 -7.682 9.874 5.524 1.00 0.00 H new ATOM 350 N ASN A 27 -4.505 6.127 5.507 1.00 0.00 N ATOM 351 CA ASN A 27 -3.396 5.377 6.084 1.00 0.00 C ATOM 352 C ASN A 27 -2.387 4.983 5.009 1.00 0.00 C ATOM 353 O ASN A 27 -1.178 5.138 5.190 1.00 0.00 O ATOM 354 CB ASN A 27 -3.915 4.125 6.795 1.00 0.00 C ATOM 355 CG ASN A 27 -4.618 4.451 8.099 1.00 0.00 C ATOM 356 OD1 ASN A 27 -5.798 4.147 8.273 1.00 0.00 O ATOM 357 ND2 ASN A 27 -3.893 5.071 9.022 1.00 0.00 N ATOM 0 H ASN A 27 -5.427 5.832 5.829 1.00 0.00 H new ATOM 0 HA ASN A 27 -2.895 6.018 6.809 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -4.604 3.595 6.137 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -3.082 3.451 6.993 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -4.311 5.315 9.920 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -2.918 5.303 8.833 1.00 0.00 H new ATOM 364 N LEU A 28 -2.891 4.474 3.891 1.00 0.00 N ATOM 365 CA LEU A 28 -2.035 4.058 2.785 1.00 0.00 C ATOM 366 C LEU A 28 -1.241 5.240 2.238 1.00 0.00 C ATOM 367 O LEU A 28 -0.032 5.142 2.025 1.00 0.00 O ATOM 368 CB LEU A 28 -2.876 3.434 1.670 1.00 0.00 C ATOM 369 CG LEU A 28 -2.144 3.147 0.358 1.00 0.00 C ATOM 370 CD1 LEU A 28 -0.995 2.178 0.589 1.00 0.00 C ATOM 371 CD2 LEU A 28 -3.109 2.596 -0.681 1.00 0.00 C ATOM 0 H LEU A 28 -3.888 4.339 3.726 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.332 3.314 3.161 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.297 2.499 2.040 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.713 4.099 1.458 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.732 4.083 -0.019 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.486 1.986 -0.355 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.291 2.611 1.299 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.384 1.242 0.989 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.571 2.398 -1.608 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.551 1.670 -0.312 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.898 3.325 -0.868 1.00 0.00 H new ATOM 383 N ILE A 29 -1.927 6.355 2.014 1.00 0.00 N ATOM 384 CA ILE A 29 -1.285 7.556 1.495 1.00 0.00 C ATOM 385 C ILE A 29 -0.224 8.074 2.461 1.00 0.00 C ATOM 386 O ILE A 29 0.942 8.226 2.097 1.00 0.00 O ATOM 387 CB ILE A 29 -2.311 8.674 1.230 1.00 0.00 C ATOM 388 CG1 ILE A 29 -3.406 8.177 0.285 1.00 0.00 C ATOM 389 CG2 ILE A 29 -1.620 9.900 0.652 1.00 0.00 C ATOM 390 CD1 ILE A 29 -4.694 8.964 0.384 1.00 0.00 C ATOM 0 H ILE A 29 -2.928 6.452 2.184 1.00 0.00 H new ATOM 0 HA ILE A 29 -0.811 7.278 0.553 1.00 0.00 H new ATOM 0 HB ILE A 29 -2.774 8.955 2.176 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -3.039 8.225 -0.740 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -3.613 7.129 0.501 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -2.358 10.681 0.470 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -0.873 10.263 1.358 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -1.133 9.635 -0.287 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -5.425 8.556 -0.314 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -5.085 8.896 1.399 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -4.502 10.008 0.139 1.00 0.00 H new ATOM 402 N LYS A 30 -0.637 8.341 3.696 1.00 0.00 N ATOM 403 CA LYS A 30 0.277 8.838 4.717 1.00 0.00 C ATOM 404 C LYS A 30 1.408 7.845 4.967 1.00 0.00 C ATOM 405 O LYS A 30 2.511 8.229 5.356 1.00 0.00 O ATOM 406 CB LYS A 30 -0.479 9.105 6.021 1.00 0.00 C ATOM 407 CG LYS A 30 0.375 8.934 7.265 1.00 0.00 C ATOM 408 CD LYS A 30 0.320 7.508 7.788 1.00 0.00 C ATOM 409 CE LYS A 30 1.613 7.121 8.490 1.00 0.00 C ATOM 410 NZ LYS A 30 1.873 7.973 9.683 1.00 0.00 N ATOM 0 H LYS A 30 -1.599 8.221 4.013 1.00 0.00 H new ATOM 0 HA LYS A 30 0.710 9.771 4.357 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -0.876 10.120 6.000 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -1.333 8.430 6.081 1.00 0.00 H new ATOM 0 HG2 LYS A 30 1.407 9.200 7.038 1.00 0.00 H new ATOM 0 HG3 LYS A 30 0.032 9.620 8.040 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -0.516 7.405 8.480 1.00 0.00 H new ATOM 0 HD3 LYS A 30 0.135 6.823 6.961 1.00 0.00 H new ATOM 0 HE2 LYS A 30 1.562 6.076 8.795 1.00 0.00 H new ATOM 0 HE3 LYS A 30 2.446 7.209 7.792 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 2.717 7.624 10.181 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 2.031 8.955 9.380 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 1.053 7.935 10.322 1.00 0.00 H new ATOM 424 N HIS A 31 1.126 6.566 4.738 1.00 0.00 N ATOM 425 CA HIS A 31 2.121 5.517 4.936 1.00 0.00 C ATOM 426 C HIS A 31 3.215 5.599 3.876 1.00 0.00 C ATOM 427 O HIS A 31 4.389 5.365 4.163 1.00 0.00 O ATOM 428 CB HIS A 31 1.457 4.141 4.895 1.00 0.00 C ATOM 429 CG HIS A 31 2.385 3.040 4.484 1.00 0.00 C ATOM 430 ND1 HIS A 31 3.203 2.374 5.373 1.00 0.00 N ATOM 431 CD2 HIS A 31 2.622 2.487 3.272 1.00 0.00 C ATOM 432 CE1 HIS A 31 3.903 1.461 4.724 1.00 0.00 C ATOM 433 NE2 HIS A 31 3.569 1.509 3.448 1.00 0.00 N ATOM 0 H HIS A 31 0.218 6.231 4.416 1.00 0.00 H new ATOM 0 HA HIS A 31 2.577 5.663 5.915 1.00 0.00 H new ATOM 0 HB2 HIS A 31 1.050 3.913 5.880 1.00 0.00 H new ATOM 0 HB3 HIS A 31 0.616 4.173 4.203 1.00 0.00 H new ATOM 0 HD1 HIS A 31 3.259 2.558 6.375 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.153 2.764 2.339 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.626 0.789 5.163 1.00 0.00 H new ATOM 441 N GLN A 32 2.821 5.932 2.651 1.00 0.00 N ATOM 442 CA GLN A 32 3.769 6.042 1.548 1.00 0.00 C ATOM 443 C GLN A 32 4.832 7.094 1.847 1.00 0.00 C ATOM 444 O GLN A 32 5.921 7.072 1.274 1.00 0.00 O ATOM 445 CB GLN A 32 3.037 6.394 0.252 1.00 0.00 C ATOM 446 CG GLN A 32 2.398 5.195 -0.430 1.00 0.00 C ATOM 447 CD GLN A 32 1.872 5.523 -1.814 1.00 0.00 C ATOM 448 OE1 GLN A 32 2.191 6.569 -2.380 1.00 0.00 O ATOM 449 NE2 GLN A 32 1.063 4.628 -2.368 1.00 0.00 N ATOM 0 H GLN A 32 1.853 6.130 2.397 1.00 0.00 H new ATOM 0 HA GLN A 32 4.262 5.077 1.428 1.00 0.00 H new ATOM 0 HB2 GLN A 32 2.265 7.132 0.469 1.00 0.00 H new ATOM 0 HB3 GLN A 32 3.740 6.862 -0.437 1.00 0.00 H new ATOM 0 HG2 GLN A 32 3.130 4.391 -0.505 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.580 4.824 0.187 1.00 0.00 H new ATOM 0 HE21 GLN A 32 0.825 3.774 -1.863 1.00 0.00 H new ATOM 0 HE22 GLN A 32 0.680 4.794 -3.299 1.00 0.00 H new ATOM 458 N LYS A 33 4.508 8.016 2.748 1.00 0.00 N ATOM 459 CA LYS A 33 5.434 9.077 3.125 1.00 0.00 C ATOM 460 C LYS A 33 6.772 8.497 3.575 1.00 0.00 C ATOM 461 O LYS A 33 7.773 9.209 3.652 1.00 0.00 O ATOM 462 CB LYS A 33 4.835 9.931 4.244 1.00 0.00 C ATOM 463 CG LYS A 33 3.513 10.580 3.872 1.00 0.00 C ATOM 464 CD LYS A 33 3.719 11.800 2.989 1.00 0.00 C ATOM 465 CE LYS A 33 2.393 12.391 2.536 1.00 0.00 C ATOM 466 NZ LYS A 33 1.618 12.953 3.677 1.00 0.00 N ATOM 0 H LYS A 33 3.610 8.049 3.231 1.00 0.00 H new ATOM 0 HA LYS A 33 5.605 9.704 2.250 1.00 0.00 H new ATOM 0 HB2 LYS A 33 4.689 9.308 5.126 1.00 0.00 H new ATOM 0 HB3 LYS A 33 5.548 10.709 4.517 1.00 0.00 H new ATOM 0 HG2 LYS A 33 2.885 9.856 3.353 1.00 0.00 H new ATOM 0 HG3 LYS A 33 2.982 10.871 4.778 1.00 0.00 H new ATOM 0 HD2 LYS A 33 4.287 12.554 3.535 1.00 0.00 H new ATOM 0 HD3 LYS A 33 4.312 11.523 2.117 1.00 0.00 H new ATOM 0 HE2 LYS A 33 2.577 13.174 1.801 1.00 0.00 H new ATOM 0 HE3 LYS A 33 1.802 11.621 2.040 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 0.770 13.436 3.317 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 1.333 12.183 4.316 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 2.209 13.633 4.196 1.00 0.00 H new ATOM 480 N ILE A 34 6.781 7.201 3.870 1.00 0.00 N ATOM 481 CA ILE A 34 7.996 6.527 4.309 1.00 0.00 C ATOM 482 C ILE A 34 8.882 6.163 3.123 1.00 0.00 C ATOM 483 O ILE A 34 10.108 6.245 3.202 1.00 0.00 O ATOM 484 CB ILE A 34 7.673 5.248 5.106 1.00 0.00 C ATOM 485 CG1 ILE A 34 7.270 4.118 4.157 1.00 0.00 C ATOM 486 CG2 ILE A 34 6.569 5.519 6.116 1.00 0.00 C ATOM 487 CD1 ILE A 34 6.937 2.824 4.866 1.00 0.00 C ATOM 0 H ILE A 34 5.961 6.598 3.813 1.00 0.00 H new ATOM 0 HA ILE A 34 8.528 7.225 4.956 1.00 0.00 H new ATOM 0 HB ILE A 34 8.567 4.939 5.648 1.00 0.00 H new ATOM 0 HG12 ILE A 34 6.406 4.436 3.573 1.00 0.00 H new ATOM 0 HG13 ILE A 34 8.082 3.939 3.453 1.00 0.00 H new ATOM 0 HG21 ILE A 34 6.352 4.607 6.671 1.00 0.00 H new ATOM 0 HG22 ILE A 34 6.892 6.297 6.808 1.00 0.00 H new ATOM 0 HG23 ILE A 34 5.671 5.848 5.594 1.00 0.00 H new ATOM 0 HD11 ILE A 34 6.660 2.068 4.132 1.00 0.00 H new ATOM 0 HD12 ILE A 34 7.806 2.483 5.428 1.00 0.00 H new ATOM 0 HD13 ILE A 34 6.104 2.988 5.550 1.00 0.00 H new ATOM 499 N HIS A 35 8.253 5.761 2.023 1.00 0.00 N ATOM 500 CA HIS A 35 8.985 5.387 0.818 1.00 0.00 C ATOM 501 C HIS A 35 9.456 6.625 0.061 1.00 0.00 C ATOM 502 O HIS A 35 10.262 6.531 -0.865 1.00 0.00 O ATOM 503 CB HIS A 35 8.108 4.524 -0.090 1.00 0.00 C ATOM 504 CG HIS A 35 7.484 3.358 0.613 1.00 0.00 C ATOM 505 ND1 HIS A 35 8.219 2.403 1.285 1.00 0.00 N ATOM 506 CD2 HIS A 35 6.187 2.996 0.749 1.00 0.00 C ATOM 507 CE1 HIS A 35 7.400 1.503 1.801 1.00 0.00 C ATOM 508 NE2 HIS A 35 6.161 1.841 1.491 1.00 0.00 N ATOM 0 H HIS A 35 7.239 5.686 1.941 1.00 0.00 H new ATOM 0 HA HIS A 35 9.861 4.812 1.119 1.00 0.00 H new ATOM 0 HB2 HIS A 35 7.320 5.144 -0.517 1.00 0.00 H new ATOM 0 HB3 HIS A 35 8.710 4.157 -0.921 1.00 0.00 H new ATOM 0 HD1 HIS A 35 9.235 2.393 1.370 1.00 0.00 H new ATOM 0 HD2 HIS A 35 5.331 3.519 0.348 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.694 0.638 2.378 1.00 0.00 H new