USER MOD reduce.3.24.130724 H: found=0, std=0, add=189, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 185 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 90:sc= -0.232 USER MOD Set 1.2: A 18 CYS SG : rot -54:sc= -0.872 USER MOD Set 1.3: A 20 LYS NZ :NH3+ -153:sc= -0.722 (180deg=0) USER MOD Set 1.4: A 31 HIS : no HD1:sc= -3.81 X(o=-8.7,f=-8.7!) USER MOD Set 1.5: A 32 HIS : no HE2:sc= -0.854 K(o=-8.7,f=-9.8) USER MOD Set 1.6: A 35 HIS : no HE2:sc= -2.18 K(o=-8.7,f=-10) USER MOD Single : A 14 LYS NZ :NH3+ -134:sc= 0.812 (180deg=-0.757) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= -1.19 USER MOD Single : A 29 ASN :FLIP amide:sc= -0.765 F(o=-3.3,f=-0.77) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 138 N PHE A 13 3.195 11.807 -4.234 1.00 0.00 N ATOM 139 CA PHE A 13 3.741 10.476 -4.471 1.00 0.00 C ATOM 140 C PHE A 13 3.261 9.493 -3.407 1.00 0.00 C ATOM 141 O PHE A 13 3.186 9.828 -2.225 1.00 0.00 O ATOM 142 CB PHE A 13 5.270 10.524 -4.484 1.00 0.00 C ATOM 143 CG PHE A 13 5.830 11.539 -5.439 1.00 0.00 C ATOM 144 CD1 PHE A 13 5.804 11.313 -6.806 1.00 0.00 C ATOM 145 CD2 PHE A 13 6.382 12.720 -4.970 1.00 0.00 C ATOM 146 CE1 PHE A 13 6.319 12.246 -7.686 1.00 0.00 C ATOM 147 CE2 PHE A 13 6.898 13.657 -5.845 1.00 0.00 C ATOM 148 CZ PHE A 13 6.866 13.419 -7.205 1.00 0.00 C ATOM 0 HA PHE A 13 3.386 10.133 -5.443 1.00 0.00 H new ATOM 0 HB2 PHE A 13 5.627 10.747 -3.479 1.00 0.00 H new ATOM 0 HB3 PHE A 13 5.654 9.539 -4.747 1.00 0.00 H new ATOM 0 HD1 PHE A 13 5.377 10.398 -7.188 1.00 0.00 H new ATOM 0 HD2 PHE A 13 6.409 12.911 -3.907 1.00 0.00 H new ATOM 0 HE1 PHE A 13 6.294 12.058 -8.749 1.00 0.00 H new ATOM 0 HE2 PHE A 13 7.325 14.574 -5.466 1.00 0.00 H new ATOM 0 HZ PHE A 13 7.268 14.149 -7.891 1.00 0.00 H new ATOM 158 N LYS A 14 2.935 8.278 -3.836 1.00 0.00 N ATOM 159 CA LYS A 14 2.462 7.245 -2.923 1.00 0.00 C ATOM 160 C LYS A 14 2.988 5.874 -3.334 1.00 0.00 C ATOM 161 O LYS A 14 3.163 5.594 -4.520 1.00 0.00 O ATOM 162 CB LYS A 14 0.932 7.227 -2.888 1.00 0.00 C ATOM 163 CG LYS A 14 0.316 8.567 -2.523 1.00 0.00 C ATOM 164 CD LYS A 14 -1.166 8.607 -2.854 1.00 0.00 C ATOM 165 CE LYS A 14 -2.004 8.016 -1.731 1.00 0.00 C ATOM 166 NZ LYS A 14 -2.124 6.537 -1.848 1.00 0.00 N ATOM 0 H LYS A 14 2.990 7.985 -4.811 1.00 0.00 H new ATOM 0 HA LYS A 14 2.839 7.476 -1.927 1.00 0.00 H new ATOM 0 HB2 LYS A 14 0.558 6.919 -3.864 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.602 6.477 -2.169 1.00 0.00 H new ATOM 0 HG2 LYS A 14 0.457 8.756 -1.459 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.831 9.364 -3.059 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -1.472 9.638 -3.034 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -1.349 8.054 -3.776 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -1.555 8.269 -0.771 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -2.998 8.463 -1.746 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -3.115 6.257 -1.704 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -1.813 6.237 -2.794 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -1.528 6.082 -1.127 1.00 0.00 H new ATOM 180 N CYS A 15 3.237 5.020 -2.346 1.00 0.00 N ATOM 181 CA CYS A 15 3.742 3.677 -2.604 1.00 0.00 C ATOM 182 C CYS A 15 2.705 2.839 -3.346 1.00 0.00 C ATOM 183 O CYS A 15 1.548 2.755 -2.933 1.00 0.00 O ATOM 184 CB CYS A 15 4.123 2.991 -1.291 1.00 0.00 C ATOM 185 SG CYS A 15 4.927 1.370 -1.504 1.00 0.00 S ATOM 0 H CYS A 15 3.097 5.235 -1.359 1.00 0.00 H new ATOM 0 HA CYS A 15 4.629 3.764 -3.231 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.792 3.646 -0.732 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.225 2.862 -0.687 1.00 0.00 H new ATOM 0 HG CYS A 15 6.214 1.532 -1.588 1.00 0.00 H new ATOM 190 N VAL A 16 3.127 2.221 -4.444 1.00 0.00 N ATOM 191 CA VAL A 16 2.236 1.389 -5.244 1.00 0.00 C ATOM 192 C VAL A 16 1.991 0.043 -4.571 1.00 0.00 C ATOM 193 O VAL A 16 1.322 -0.827 -5.128 1.00 0.00 O ATOM 194 CB VAL A 16 2.807 1.149 -6.654 1.00 0.00 C ATOM 195 CG1 VAL A 16 3.946 0.143 -6.606 1.00 0.00 C ATOM 196 CG2 VAL A 16 1.710 0.681 -7.599 1.00 0.00 C ATOM 0 H VAL A 16 4.081 2.281 -4.800 1.00 0.00 H new ATOM 0 HA VAL A 16 1.292 1.927 -5.330 1.00 0.00 H new ATOM 0 HB VAL A 16 3.204 2.091 -7.032 1.00 0.00 H new ATOM 0 HG11 VAL A 16 4.336 -0.013 -7.612 1.00 0.00 H new ATOM 0 HG12 VAL A 16 4.740 0.523 -5.964 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.579 -0.803 -6.208 1.00 0.00 H new ATOM 0 HG21 VAL A 16 2.130 0.516 -8.591 1.00 0.00 H new ATOM 0 HG22 VAL A 16 1.282 -0.250 -7.227 1.00 0.00 H new ATOM 0 HG23 VAL A 16 0.931 1.441 -7.657 1.00 0.00 H new ATOM 206 N GLU A 17 2.538 -0.121 -3.371 1.00 0.00 N ATOM 207 CA GLU A 17 2.378 -1.362 -2.622 1.00 0.00 C ATOM 208 C GLU A 17 1.426 -1.170 -1.445 1.00 0.00 C ATOM 209 O GLU A 17 0.620 -2.047 -1.134 1.00 0.00 O ATOM 210 CB GLU A 17 3.735 -1.858 -2.119 1.00 0.00 C ATOM 211 CG GLU A 17 4.742 -2.108 -3.229 1.00 0.00 C ATOM 212 CD GLU A 17 4.570 -3.467 -3.878 1.00 0.00 C ATOM 213 OE1 GLU A 17 3.960 -4.354 -3.244 1.00 0.00 O ATOM 214 OE2 GLU A 17 5.045 -3.644 -5.019 1.00 0.00 O ATOM 0 H GLU A 17 3.096 0.589 -2.897 1.00 0.00 H new ATOM 0 HA GLU A 17 1.952 -2.108 -3.293 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.146 -1.124 -1.426 1.00 0.00 H new ATOM 0 HB3 GLU A 17 3.590 -2.781 -1.557 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.641 -1.332 -3.988 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.751 -2.028 -2.824 1.00 0.00 H new ATOM 221 N CYS A 18 1.525 -0.016 -0.795 1.00 0.00 N ATOM 222 CA CYS A 18 0.675 0.294 0.349 1.00 0.00 C ATOM 223 C CYS A 18 -0.070 1.608 0.132 1.00 0.00 C ATOM 224 O CYS A 18 -1.182 1.792 0.627 1.00 0.00 O ATOM 225 CB CYS A 18 1.512 0.374 1.627 1.00 0.00 C ATOM 226 SG CYS A 18 2.911 1.537 1.527 1.00 0.00 S ATOM 0 H CYS A 18 2.186 0.721 -1.041 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.058 -0.506 0.453 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.866 0.669 2.454 1.00 0.00 H new ATOM 0 HB3 CYS A 18 1.895 -0.619 1.861 1.00 0.00 H new ATOM 0 HG CYS A 18 3.648 1.242 0.498 1.00 0.00 H new ATOM 231 N GLY A 19 0.551 2.519 -0.611 1.00 0.00 N ATOM 232 CA GLY A 19 -0.068 3.804 -0.880 1.00 0.00 C ATOM 233 C GLY A 19 0.403 4.885 0.073 1.00 0.00 C ATOM 234 O GLY A 19 -0.298 5.871 0.300 1.00 0.00 O ATOM 0 H GLY A 19 1.471 2.390 -1.031 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.155 4.104 -1.904 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -1.151 3.705 -0.806 1.00 0.00 H new ATOM 238 N LYS A 20 1.593 4.699 0.634 1.00 0.00 N ATOM 239 CA LYS A 20 2.158 5.666 1.569 1.00 0.00 C ATOM 240 C LYS A 20 2.116 7.075 0.986 1.00 0.00 C ATOM 241 O LYS A 20 1.620 7.285 -0.121 1.00 0.00 O ATOM 242 CB LYS A 20 3.599 5.288 1.915 1.00 0.00 C ATOM 243 CG LYS A 20 3.992 5.632 3.342 1.00 0.00 C ATOM 244 CD LYS A 20 5.176 4.803 3.810 1.00 0.00 C ATOM 245 CE LYS A 20 4.728 3.474 4.398 1.00 0.00 C ATOM 246 NZ LYS A 20 5.672 2.982 5.439 1.00 0.00 N ATOM 0 H LYS A 20 2.185 3.887 0.458 1.00 0.00 H new ATOM 0 HA LYS A 20 1.556 5.650 2.478 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.733 4.218 1.758 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.275 5.798 1.228 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.240 6.691 3.407 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.143 5.463 4.005 1.00 0.00 H new ATOM 0 HD2 LYS A 20 5.849 4.623 2.972 1.00 0.00 H new ATOM 0 HD3 LYS A 20 5.740 5.361 4.557 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.734 3.585 4.832 1.00 0.00 H new ATOM 0 HE3 LYS A 20 4.647 2.734 3.602 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 5.624 1.944 5.488 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 6.640 3.273 5.195 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 5.412 3.385 6.362 1.00 0.00 H new ATOM 260 N GLY A 21 2.642 8.037 1.737 1.00 0.00 N ATOM 261 CA GLY A 21 2.655 9.414 1.277 1.00 0.00 C ATOM 262 C GLY A 21 4.046 10.017 1.295 1.00 0.00 C ATOM 263 O GLY A 21 4.589 10.312 2.360 1.00 0.00 O ATOM 0 H GLY A 21 3.059 7.888 2.656 1.00 0.00 H new ATOM 0 HA2 GLY A 21 2.256 9.459 0.264 1.00 0.00 H new ATOM 0 HA3 GLY A 21 1.995 10.011 1.907 1.00 0.00 H new ATOM 267 N PHE A 22 4.624 10.200 0.113 1.00 0.00 N ATOM 268 CA PHE A 22 5.962 10.770 -0.004 1.00 0.00 C ATOM 269 C PHE A 22 5.925 12.095 -0.760 1.00 0.00 C ATOM 270 O PHE A 22 5.033 12.332 -1.575 1.00 0.00 O ATOM 271 CB PHE A 22 6.897 9.790 -0.715 1.00 0.00 C ATOM 272 CG PHE A 22 7.102 8.505 0.036 1.00 0.00 C ATOM 273 CD1 PHE A 22 8.068 8.412 1.024 1.00 0.00 C ATOM 274 CD2 PHE A 22 6.328 7.391 -0.247 1.00 0.00 C ATOM 275 CE1 PHE A 22 8.259 7.230 1.716 1.00 0.00 C ATOM 276 CE2 PHE A 22 6.515 6.207 0.442 1.00 0.00 C ATOM 277 CZ PHE A 22 7.481 6.127 1.425 1.00 0.00 C ATOM 0 H PHE A 22 4.188 9.962 -0.778 1.00 0.00 H new ATOM 0 HA PHE A 22 6.339 10.956 1.002 1.00 0.00 H new ATOM 0 HB2 PHE A 22 6.492 9.564 -1.701 1.00 0.00 H new ATOM 0 HB3 PHE A 22 7.864 10.269 -0.869 1.00 0.00 H new ATOM 0 HD1 PHE A 22 8.679 9.272 1.257 1.00 0.00 H new ATOM 0 HD2 PHE A 22 5.570 7.448 -1.014 1.00 0.00 H new ATOM 0 HE1 PHE A 22 9.016 7.170 2.484 1.00 0.00 H new ATOM 0 HE2 PHE A 22 5.906 5.345 0.211 1.00 0.00 H new ATOM 0 HZ PHE A 22 7.628 5.204 1.965 1.00 0.00 H new ATOM 287 N SER A 23 6.899 12.955 -0.483 1.00 0.00 N ATOM 288 CA SER A 23 6.977 14.258 -1.133 1.00 0.00 C ATOM 289 C SER A 23 8.262 14.385 -1.945 1.00 0.00 C ATOM 290 O SER A 23 8.592 15.462 -2.441 1.00 0.00 O ATOM 291 CB SER A 23 6.905 15.376 -0.091 1.00 0.00 C ATOM 292 OG SER A 23 8.137 15.513 0.595 1.00 0.00 O ATOM 0 H SER A 23 7.646 12.773 0.188 1.00 0.00 H new ATOM 0 HA SER A 23 6.129 14.349 -1.812 1.00 0.00 H new ATOM 0 HB2 SER A 23 6.650 16.317 -0.579 1.00 0.00 H new ATOM 0 HB3 SER A 23 6.110 15.162 0.623 1.00 0.00 H new ATOM 0 HG SER A 23 8.066 16.235 1.254 1.00 0.00 H new ATOM 298 N ARG A 24 8.984 13.276 -2.075 1.00 0.00 N ATOM 299 CA ARG A 24 10.234 13.262 -2.825 1.00 0.00 C ATOM 300 C ARG A 24 10.442 11.915 -3.510 1.00 0.00 C ATOM 301 O ARG A 24 10.514 10.877 -2.852 1.00 0.00 O ATOM 302 CB ARG A 24 11.413 13.562 -1.898 1.00 0.00 C ATOM 303 CG ARG A 24 12.770 13.361 -2.553 1.00 0.00 C ATOM 304 CD ARG A 24 13.842 14.209 -1.886 1.00 0.00 C ATOM 305 NE ARG A 24 13.836 15.584 -2.378 1.00 0.00 N ATOM 306 CZ ARG A 24 14.464 15.972 -3.482 1.00 0.00 C ATOM 307 NH1 ARG A 24 15.143 15.093 -4.206 1.00 0.00 N ATOM 308 NH2 ARG A 24 14.412 17.242 -3.865 1.00 0.00 N ATOM 0 H ARG A 24 8.724 12.376 -1.671 1.00 0.00 H new ATOM 0 HA ARG A 24 10.177 14.035 -3.591 1.00 0.00 H new ATOM 0 HB2 ARG A 24 11.337 14.592 -1.549 1.00 0.00 H new ATOM 0 HB3 ARG A 24 11.345 12.921 -1.019 1.00 0.00 H new ATOM 0 HG2 ARG A 24 13.050 12.309 -2.497 1.00 0.00 H new ATOM 0 HG3 ARG A 24 12.707 13.618 -3.610 1.00 0.00 H new ATOM 0 HD2 ARG A 24 13.685 14.209 -0.807 1.00 0.00 H new ATOM 0 HD3 ARG A 24 14.821 13.764 -2.066 1.00 0.00 H new ATOM 0 HE ARG A 24 13.321 16.285 -1.845 1.00 0.00 H new ATOM 0 HH11 ARG A 24 15.184 14.116 -3.916 1.00 0.00 H new ATOM 0 HH12 ARG A 24 15.624 15.394 -5.053 1.00 0.00 H new ATOM 0 HH21 ARG A 24 13.889 17.921 -3.311 1.00 0.00 H new ATOM 0 HH22 ARG A 24 14.895 17.539 -4.713 1.00 0.00 H new ATOM 322 N ARG A 25 10.537 11.940 -4.836 1.00 0.00 N ATOM 323 CA ARG A 25 10.735 10.720 -5.610 1.00 0.00 C ATOM 324 C ARG A 25 11.618 9.733 -4.854 1.00 0.00 C ATOM 325 O ARG A 25 11.201 8.613 -4.557 1.00 0.00 O ATOM 326 CB ARG A 25 11.363 11.048 -6.966 1.00 0.00 C ATOM 327 CG ARG A 25 10.344 11.347 -8.053 1.00 0.00 C ATOM 328 CD ARG A 25 10.004 12.828 -8.106 1.00 0.00 C ATOM 329 NE ARG A 25 10.935 13.575 -8.947 1.00 0.00 N ATOM 330 CZ ARG A 25 10.981 14.901 -8.995 1.00 0.00 C ATOM 331 NH1 ARG A 25 10.153 15.624 -8.253 1.00 0.00 N ATOM 332 NH2 ARG A 25 11.857 15.508 -9.786 1.00 0.00 N ATOM 0 H ARG A 25 10.480 12.791 -5.396 1.00 0.00 H new ATOM 0 HA ARG A 25 9.760 10.259 -5.770 1.00 0.00 H new ATOM 0 HB2 ARG A 25 12.023 11.908 -6.853 1.00 0.00 H new ATOM 0 HB3 ARG A 25 11.983 10.209 -7.282 1.00 0.00 H new ATOM 0 HG2 ARG A 25 10.736 11.028 -9.019 1.00 0.00 H new ATOM 0 HG3 ARG A 25 9.437 10.771 -7.871 1.00 0.00 H new ATOM 0 HD2 ARG A 25 8.991 12.954 -8.487 1.00 0.00 H new ATOM 0 HD3 ARG A 25 10.018 13.239 -7.097 1.00 0.00 H new ATOM 0 HE ARG A 25 11.586 13.049 -9.530 1.00 0.00 H new ATOM 0 HH11 ARG A 25 9.479 15.161 -7.643 1.00 0.00 H new ATOM 0 HH12 ARG A 25 10.191 16.643 -8.292 1.00 0.00 H new ATOM 0 HH21 ARG A 25 12.496 14.956 -10.358 1.00 0.00 H new ATOM 0 HH22 ARG A 25 11.891 16.527 -9.822 1.00 0.00 H new ATOM 346 N SER A 26 12.840 10.156 -4.545 1.00 0.00 N ATOM 347 CA SER A 26 13.783 9.307 -3.827 1.00 0.00 C ATOM 348 C SER A 26 13.153 8.748 -2.555 1.00 0.00 C ATOM 349 O SER A 26 13.280 7.561 -2.256 1.00 0.00 O ATOM 350 CB SER A 26 15.048 10.095 -3.479 1.00 0.00 C ATOM 351 OG SER A 26 14.825 10.953 -2.373 1.00 0.00 O ATOM 0 H SER A 26 13.200 11.081 -4.781 1.00 0.00 H new ATOM 0 HA SER A 26 14.049 8.473 -4.476 1.00 0.00 H new ATOM 0 HB2 SER A 26 15.859 9.404 -3.250 1.00 0.00 H new ATOM 0 HB3 SER A 26 15.363 10.682 -4.341 1.00 0.00 H new ATOM 0 HG SER A 26 15.648 11.444 -2.169 1.00 0.00 H new ATOM 357 N ALA A 27 12.471 9.613 -1.811 1.00 0.00 N ATOM 358 CA ALA A 27 11.818 9.206 -0.573 1.00 0.00 C ATOM 359 C ALA A 27 10.867 8.039 -0.811 1.00 0.00 C ATOM 360 O ALA A 27 10.742 7.144 0.027 1.00 0.00 O ATOM 361 CB ALA A 27 11.072 10.381 0.041 1.00 0.00 C ATOM 0 H ALA A 27 12.357 10.599 -2.044 1.00 0.00 H new ATOM 0 HA ALA A 27 12.589 8.875 0.123 1.00 0.00 H new ATOM 0 HB1 ALA A 27 10.589 10.063 0.965 1.00 0.00 H new ATOM 0 HB2 ALA A 27 11.775 11.185 0.257 1.00 0.00 H new ATOM 0 HB3 ALA A 27 10.316 10.738 -0.659 1.00 0.00 H new ATOM 367 N LEU A 28 10.196 8.053 -1.958 1.00 0.00 N ATOM 368 CA LEU A 28 9.255 6.995 -2.307 1.00 0.00 C ATOM 369 C LEU A 28 9.976 5.814 -2.948 1.00 0.00 C ATOM 370 O LEU A 28 9.488 4.685 -2.916 1.00 0.00 O ATOM 371 CB LEU A 28 8.184 7.532 -3.259 1.00 0.00 C ATOM 372 CG LEU A 28 7.350 6.480 -3.992 1.00 0.00 C ATOM 373 CD1 LEU A 28 6.590 5.615 -3.000 1.00 0.00 C ATOM 374 CD2 LEU A 28 6.390 7.147 -4.967 1.00 0.00 C ATOM 0 H LEU A 28 10.286 8.786 -2.662 1.00 0.00 H new ATOM 0 HA LEU A 28 8.777 6.650 -1.390 1.00 0.00 H new ATOM 0 HB2 LEU A 28 7.508 8.171 -2.691 1.00 0.00 H new ATOM 0 HB3 LEU A 28 8.670 8.164 -4.002 1.00 0.00 H new ATOM 0 HG LEU A 28 8.025 5.838 -4.558 1.00 0.00 H new ATOM 0 HD11 LEU A 28 6.002 4.873 -3.540 1.00 0.00 H new ATOM 0 HD12 LEU A 28 7.297 5.110 -2.342 1.00 0.00 H new ATOM 0 HD13 LEU A 28 5.925 6.242 -2.406 1.00 0.00 H new ATOM 0 HD21 LEU A 28 5.804 6.384 -5.480 1.00 0.00 H new ATOM 0 HD22 LEU A 28 5.721 7.812 -4.421 1.00 0.00 H new ATOM 0 HD23 LEU A 28 6.956 7.723 -5.699 1.00 0.00 H new ATOM 386 N ASN A 29 11.141 6.082 -3.528 1.00 0.00 N ATOM 387 CA ASN A 29 11.931 5.041 -4.175 1.00 0.00 C ATOM 388 C ASN A 29 12.676 4.202 -3.142 1.00 0.00 C ATOM 389 O ASN A 29 12.912 3.011 -3.347 1.00 0.00 O ATOM 390 CB ASN A 29 12.926 5.663 -5.157 1.00 0.00 C ATOM 391 CG ASN A 29 12.243 6.249 -6.378 1.00 0.00 C ATOM 392 OD1 ASN A 29 12.423 7.547 -6.590 1.00 0.00 O flip ATOM 393 ND2 ASN A 29 11.564 5.542 -7.123 1.00 0.00 N flip ATOM 0 H ASN A 29 11.559 7.012 -3.563 1.00 0.00 H new ATOM 0 HA ASN A 29 11.249 4.390 -4.722 1.00 0.00 H new ATOM 0 HB2 ASN A 29 13.492 6.445 -4.650 1.00 0.00 H new ATOM 0 HB3 ASN A 29 13.642 4.905 -5.473 1.00 0.00 H new ATOM 0 HD21 ASN A 29 11.453 4.548 -6.921 1.00 0.00 H new ATOM 0 HD22 ASN A 29 11.113 5.950 -7.942 1.00 0.00 H new ATOM 400 N VAL A 30 13.044 4.831 -2.030 1.00 0.00 N ATOM 401 CA VAL A 30 13.761 4.143 -0.964 1.00 0.00 C ATOM 402 C VAL A 30 12.839 3.192 -0.207 1.00 0.00 C ATOM 403 O VAL A 30 13.229 2.077 0.140 1.00 0.00 O ATOM 404 CB VAL A 30 14.380 5.142 0.032 1.00 0.00 C ATOM 405 CG1 VAL A 30 13.306 6.042 0.623 1.00 0.00 C ATOM 406 CG2 VAL A 30 15.131 4.403 1.130 1.00 0.00 C ATOM 0 H VAL A 30 12.857 5.816 -1.844 1.00 0.00 H new ATOM 0 HA VAL A 30 14.560 3.571 -1.437 1.00 0.00 H new ATOM 0 HB VAL A 30 15.091 5.770 -0.505 1.00 0.00 H new ATOM 0 HG11 VAL A 30 13.762 6.741 1.324 1.00 0.00 H new ATOM 0 HG12 VAL A 30 12.817 6.598 -0.177 1.00 0.00 H new ATOM 0 HG13 VAL A 30 12.568 5.433 1.146 1.00 0.00 H new ATOM 0 HG21 VAL A 30 15.562 5.124 1.825 1.00 0.00 H new ATOM 0 HG22 VAL A 30 14.442 3.750 1.666 1.00 0.00 H new ATOM 0 HG23 VAL A 30 15.928 3.805 0.687 1.00 0.00 H new ATOM 416 N HIS A 31 11.614 3.641 0.047 1.00 0.00 N ATOM 417 CA HIS A 31 10.636 2.830 0.762 1.00 0.00 C ATOM 418 C HIS A 31 10.162 1.664 -0.100 1.00 0.00 C ATOM 419 O HIS A 31 9.653 0.667 0.412 1.00 0.00 O ATOM 420 CB HIS A 31 9.441 3.687 1.183 1.00 0.00 C ATOM 421 CG HIS A 31 8.262 2.886 1.644 1.00 0.00 C ATOM 422 ND1 HIS A 31 8.126 2.422 2.935 1.00 0.00 N ATOM 423 CD2 HIS A 31 7.160 2.470 0.977 1.00 0.00 C ATOM 424 CE1 HIS A 31 6.993 1.753 3.043 1.00 0.00 C ATOM 425 NE2 HIS A 31 6.387 1.767 1.869 1.00 0.00 N ATOM 0 H HIS A 31 11.275 4.562 -0.232 1.00 0.00 H new ATOM 0 HA HIS A 31 11.117 2.428 1.653 1.00 0.00 H new ATOM 0 HB2 HIS A 31 9.750 4.358 1.985 1.00 0.00 H new ATOM 0 HB3 HIS A 31 9.139 4.312 0.343 1.00 0.00 H new ATOM 0 HD2 HIS A 31 6.931 2.656 -0.062 1.00 0.00 H new ATOM 0 HE1 HIS A 31 6.624 1.275 3.939 1.00 0.00 H new ATOM 0 HE2 HIS A 31 5.491 1.327 1.659 1.00 0.00 H new ATOM 433 N HIS A 32 10.332 1.797 -1.412 1.00 0.00 N ATOM 434 CA HIS A 32 9.921 0.755 -2.345 1.00 0.00 C ATOM 435 C HIS A 32 10.709 -0.530 -2.106 1.00 0.00 C ATOM 436 O HIS A 32 10.160 -1.630 -2.176 1.00 0.00 O ATOM 437 CB HIS A 32 10.117 1.225 -3.787 1.00 0.00 C ATOM 438 CG HIS A 32 8.909 1.894 -4.368 1.00 0.00 C ATOM 439 ND1 HIS A 32 8.717 2.055 -5.724 1.00 0.00 N ATOM 440 CD2 HIS A 32 7.826 2.442 -3.768 1.00 0.00 C ATOM 441 CE1 HIS A 32 7.570 2.675 -5.933 1.00 0.00 C ATOM 442 NE2 HIS A 32 7.009 2.921 -4.763 1.00 0.00 N ATOM 0 H HIS A 32 10.751 2.616 -1.852 1.00 0.00 H new ATOM 0 HA HIS A 32 8.864 0.549 -2.178 1.00 0.00 H new ATOM 0 HB2 HIS A 32 10.958 1.917 -3.824 1.00 0.00 H new ATOM 0 HB3 HIS A 32 10.381 0.368 -4.407 1.00 0.00 H new ATOM 0 HD1 HIS A 32 9.360 1.744 -6.452 1.00 0.00 H new ATOM 0 HD2 HIS A 32 7.639 2.493 -2.705 1.00 0.00 H new ATOM 0 HE1 HIS A 32 7.160 2.937 -6.897 1.00 0.00 H new ATOM 450 N LYS A 33 11.999 -0.383 -1.825 1.00 0.00 N ATOM 451 CA LYS A 33 12.863 -1.531 -1.574 1.00 0.00 C ATOM 452 C LYS A 33 12.347 -2.355 -0.399 1.00 0.00 C ATOM 453 O LYS A 33 12.693 -3.528 -0.251 1.00 0.00 O ATOM 454 CB LYS A 33 14.294 -1.066 -1.295 1.00 0.00 C ATOM 455 CG LYS A 33 15.014 -0.540 -2.525 1.00 0.00 C ATOM 456 CD LYS A 33 14.595 0.884 -2.850 1.00 0.00 C ATOM 457 CE LYS A 33 15.676 1.619 -3.628 1.00 0.00 C ATOM 458 NZ LYS A 33 15.585 1.354 -5.090 1.00 0.00 N ATOM 0 H LYS A 33 12.470 0.520 -1.765 1.00 0.00 H new ATOM 0 HA LYS A 33 12.858 -2.159 -2.465 1.00 0.00 H new ATOM 0 HB2 LYS A 33 14.271 -0.284 -0.536 1.00 0.00 H new ATOM 0 HB3 LYS A 33 14.863 -1.898 -0.879 1.00 0.00 H new ATOM 0 HG2 LYS A 33 16.091 -0.575 -2.360 1.00 0.00 H new ATOM 0 HG3 LYS A 33 14.801 -1.186 -3.377 1.00 0.00 H new ATOM 0 HD2 LYS A 33 13.673 0.869 -3.431 1.00 0.00 H new ATOM 0 HD3 LYS A 33 14.381 1.421 -1.926 1.00 0.00 H new ATOM 0 HE2 LYS A 33 15.589 2.690 -3.447 1.00 0.00 H new ATOM 0 HE3 LYS A 33 16.657 1.313 -3.264 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 16.339 1.873 -5.584 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 15.694 0.335 -5.265 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 14.659 1.669 -5.443 1.00 0.00 H new ATOM 472 N LEU A 34 11.517 -1.735 0.432 1.00 0.00 N ATOM 473 CA LEU A 34 10.951 -2.412 1.594 1.00 0.00 C ATOM 474 C LEU A 34 9.831 -3.361 1.179 1.00 0.00 C ATOM 475 O LEU A 34 9.328 -4.138 1.992 1.00 0.00 O ATOM 476 CB LEU A 34 10.421 -1.388 2.598 1.00 0.00 C ATOM 477 CG LEU A 34 11.453 -0.418 3.176 1.00 0.00 C ATOM 478 CD1 LEU A 34 10.766 0.685 3.966 1.00 0.00 C ATOM 479 CD2 LEU A 34 12.451 -1.161 4.051 1.00 0.00 C ATOM 0 H LEU A 34 11.221 -0.765 0.323 1.00 0.00 H new ATOM 0 HA LEU A 34 11.742 -2.996 2.064 1.00 0.00 H new ATOM 0 HB2 LEU A 34 9.637 -0.806 2.114 1.00 0.00 H new ATOM 0 HB3 LEU A 34 9.955 -1.926 3.424 1.00 0.00 H new ATOM 0 HG LEU A 34 11.995 0.040 2.349 1.00 0.00 H new ATOM 0 HD11 LEU A 34 11.516 1.365 4.369 1.00 0.00 H new ATOM 0 HD12 LEU A 34 10.092 1.236 3.311 1.00 0.00 H new ATOM 0 HD13 LEU A 34 10.197 0.245 4.785 1.00 0.00 H new ATOM 0 HD21 LEU A 34 13.178 -0.455 4.454 1.00 0.00 H new ATOM 0 HD22 LEU A 34 11.924 -1.647 4.872 1.00 0.00 H new ATOM 0 HD23 LEU A 34 12.968 -1.914 3.455 1.00 0.00 H new ATOM 491 N HIS A 35 9.445 -3.293 -0.091 1.00 0.00 N ATOM 492 CA HIS A 35 8.386 -4.149 -0.615 1.00 0.00 C ATOM 493 C HIS A 35 8.953 -5.187 -1.579 1.00 0.00 C ATOM 494 O HIS A 35 8.497 -6.330 -1.616 1.00 0.00 O ATOM 495 CB HIS A 35 7.324 -3.306 -1.322 1.00 0.00 C ATOM 496 CG HIS A 35 6.376 -2.626 -0.382 1.00 0.00 C ATOM 497 ND1 HIS A 35 5.316 -3.273 0.216 1.00 0.00 N ATOM 498 CD2 HIS A 35 6.334 -1.348 0.062 1.00 0.00 C ATOM 499 CE1 HIS A 35 4.662 -2.423 0.987 1.00 0.00 C ATOM 500 NE2 HIS A 35 5.260 -1.247 0.912 1.00 0.00 N ATOM 0 H HIS A 35 9.849 -2.655 -0.776 1.00 0.00 H new ATOM 0 HA HIS A 35 7.926 -4.671 0.224 1.00 0.00 H new ATOM 0 HB2 HIS A 35 7.819 -2.552 -1.935 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.756 -3.944 -1.999 1.00 0.00 H new ATOM 0 HD1 HIS A 35 5.074 -4.255 0.084 1.00 0.00 H new ATOM 0 HD2 HIS A 35 7.018 -0.555 -0.203 1.00 0.00 H new ATOM 0 HE1 HIS A 35 3.787 -2.650 1.578 1.00 0.00 H new