USER MOD reduce.3.24.130724 H: found=0, std=0, add=183, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 179 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 -137:sc= -0.745 USER MOD Set 1.2: A 18 CYS SG : rot -160:sc= -0.882 USER MOD Set 1.3: A 31 HIS :FLIP no HE2:sc= -2.03 F(o=-8.4!,f=-6.4) USER MOD Set 1.4: A 35 HIS : no HE2:sc= -2.77 K(o=-6.4,f=-9.8!) USER MOD Set 2.1: A 13 TYR OH : rot 180:sc= 0.122 USER MOD Set 2.2: A 25 ASN : amide:sc= -1.42! C(o=-1.3!,f=-5.2!) USER MOD Single : A 14 LYS NZ :NH3+ 153:sc= -0.0686 (180deg=-0.848) USER MOD Single : A 16 ASN :FLIP amide:sc= 0.27 F(o=-1.5,f=0.27) 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= -0.619 K(o=-0.62,f=-3!) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -1.98 K(o=-2,f=-2.7!) USER MOD ----------------------------------------------------------------- ATOM 145 N TYR A 13 -11.262 -4.882 -2.101 1.00 0.00 N ATOM 146 CA TYR A 13 -10.489 -3.746 -1.616 1.00 0.00 C ATOM 147 C TYR A 13 -9.831 -3.001 -2.773 1.00 0.00 C ATOM 148 O TYR A 13 -8.926 -3.519 -3.427 1.00 0.00 O ATOM 149 CB TYR A 13 -9.423 -4.214 -0.624 1.00 0.00 C ATOM 150 CG TYR A 13 -9.941 -5.194 0.405 1.00 0.00 C ATOM 151 CD1 TYR A 13 -10.638 -4.753 1.523 1.00 0.00 C ATOM 152 CD2 TYR A 13 -9.733 -6.560 0.258 1.00 0.00 C ATOM 153 CE1 TYR A 13 -11.113 -5.645 2.465 1.00 0.00 C ATOM 154 CE2 TYR A 13 -10.206 -7.458 1.195 1.00 0.00 C ATOM 155 CZ TYR A 13 -10.895 -6.996 2.297 1.00 0.00 C ATOM 156 OH TYR A 13 -11.366 -7.889 3.232 1.00 0.00 O ATOM 0 HA TYR A 13 -11.172 -3.064 -1.110 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -8.605 -4.677 -1.175 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -9.010 -3.346 -0.111 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -10.811 -3.696 1.658 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -9.193 -6.926 -0.603 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -11.653 -5.286 3.329 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -10.037 -8.517 1.065 1.00 0.00 H new ATOM 0 HH TYR A 13 -11.128 -8.801 2.963 1.00 0.00 H new ATOM 166 N LYS A 14 -10.291 -1.779 -3.020 1.00 0.00 N ATOM 167 CA LYS A 14 -9.748 -0.959 -4.096 1.00 0.00 C ATOM 168 C LYS A 14 -9.013 0.255 -3.537 1.00 0.00 C ATOM 169 O LYS A 14 -9.401 0.808 -2.507 1.00 0.00 O ATOM 170 CB LYS A 14 -10.869 -0.503 -5.033 1.00 0.00 C ATOM 171 CG LYS A 14 -10.441 0.576 -6.013 1.00 0.00 C ATOM 172 CD LYS A 14 -10.683 1.967 -5.451 1.00 0.00 C ATOM 173 CE LYS A 14 -10.784 3.005 -6.558 1.00 0.00 C ATOM 174 NZ LYS A 14 -11.670 4.139 -6.175 1.00 0.00 N ATOM 0 H LYS A 14 -11.040 -1.334 -2.489 1.00 0.00 H new ATOM 0 HA LYS A 14 -9.037 -1.565 -4.658 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -11.237 -1.364 -5.591 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -11.701 -0.130 -4.436 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -9.383 0.456 -6.248 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -10.990 0.459 -6.947 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -11.601 1.969 -4.864 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -9.871 2.233 -4.774 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -9.789 3.384 -6.792 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -11.167 2.534 -7.463 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -11.381 4.995 -6.690 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -12.655 3.907 -6.415 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -11.594 4.309 -5.152 1.00 0.00 H new ATOM 188 N CYS A 15 -7.952 0.666 -4.223 1.00 0.00 N ATOM 189 CA CYS A 15 -7.163 1.816 -3.796 1.00 0.00 C ATOM 190 C CYS A 15 -7.733 3.110 -4.371 1.00 0.00 C ATOM 191 O CYS A 15 -7.590 3.388 -5.560 1.00 0.00 O ATOM 192 CB CYS A 15 -5.706 1.650 -4.230 1.00 0.00 C ATOM 193 SG CYS A 15 -4.532 2.694 -3.308 1.00 0.00 S ATOM 0 H CYS A 15 -7.618 0.220 -5.077 1.00 0.00 H new ATOM 0 HA CYS A 15 -7.207 1.872 -2.708 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -5.419 0.605 -4.109 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -5.626 1.882 -5.292 1.00 0.00 H new ATOM 0 HG CYS A 15 -3.670 3.210 -4.133 1.00 0.00 H new ATOM 198 N ASN A 16 -8.378 3.897 -3.516 1.00 0.00 N ATOM 199 CA ASN A 16 -8.969 5.161 -3.938 1.00 0.00 C ATOM 200 C ASN A 16 -7.887 6.181 -4.277 1.00 0.00 C ATOM 201 O ASN A 16 -8.183 7.290 -4.722 1.00 0.00 O ATOM 202 CB ASN A 16 -9.880 5.714 -2.840 1.00 0.00 C ATOM 203 CG ASN A 16 -10.861 6.743 -3.367 1.00 0.00 C ATOM 204 OD1 ASN A 16 -12.119 6.627 -2.955 1.00 0.00 O flip ATOM 205 ND2 ASN A 16 -10.493 7.632 -4.134 1.00 0.00 N flip ATOM 0 H ASN A 16 -8.504 3.681 -2.527 1.00 0.00 H new ATOM 0 HA ASN A 16 -9.562 4.975 -4.834 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -10.431 4.893 -2.381 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -9.269 6.165 -2.058 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -9.517 7.683 -4.424 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -11.164 8.318 -4.479 1.00 0.00 H new ATOM 212 N GLU A 17 -6.632 5.798 -4.064 1.00 0.00 N ATOM 213 CA GLU A 17 -5.506 6.680 -4.347 1.00 0.00 C ATOM 214 C GLU A 17 -5.141 6.638 -5.829 1.00 0.00 C ATOM 215 O GLU A 17 -4.977 7.676 -6.469 1.00 0.00 O ATOM 216 CB GLU A 17 -4.294 6.284 -3.501 1.00 0.00 C ATOM 217 CG GLU A 17 -4.496 6.500 -2.011 1.00 0.00 C ATOM 218 CD GLU A 17 -4.847 7.936 -1.672 1.00 0.00 C ATOM 219 OE1 GLU A 17 -4.383 8.846 -2.390 1.00 0.00 O ATOM 220 OE2 GLU A 17 -5.587 8.149 -0.689 1.00 0.00 O ATOM 0 H GLU A 17 -6.370 4.883 -3.697 1.00 0.00 H new ATOM 0 HA GLU A 17 -5.802 7.698 -4.092 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -4.064 5.234 -3.680 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -3.429 6.860 -3.829 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -5.290 5.843 -1.657 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -3.587 6.217 -1.480 1.00 0.00 H new ATOM 227 N CYS A 18 -5.014 5.429 -6.367 1.00 0.00 N ATOM 228 CA CYS A 18 -4.668 5.249 -7.771 1.00 0.00 C ATOM 229 C CYS A 18 -5.794 4.544 -8.523 1.00 0.00 C ATOM 230 O CYS A 18 -6.172 4.952 -9.620 1.00 0.00 O ATOM 231 CB CYS A 18 -3.373 4.446 -7.900 1.00 0.00 C ATOM 232 SG CYS A 18 -3.416 2.827 -7.066 1.00 0.00 S ATOM 0 H CYS A 18 -5.146 4.559 -5.851 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.522 6.235 -8.212 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -3.157 4.292 -8.957 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -2.552 5.033 -7.489 1.00 0.00 H new ATOM 0 HG CYS A 18 -2.201 2.413 -6.860 1.00 0.00 H new ATOM 237 N GLY A 19 -6.325 3.483 -7.923 1.00 0.00 N ATOM 238 CA GLY A 19 -7.401 2.738 -8.550 1.00 0.00 C ATOM 239 C GLY A 19 -7.046 1.281 -8.771 1.00 0.00 C ATOM 240 O GLY A 19 -7.449 0.681 -9.768 1.00 0.00 O ATOM 0 H GLY A 19 -6.029 3.126 -7.014 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -8.293 2.801 -7.927 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -7.647 3.198 -9.507 1.00 0.00 H new ATOM 244 N LYS A 20 -6.288 0.711 -7.841 1.00 0.00 N ATOM 245 CA LYS A 20 -5.877 -0.685 -7.938 1.00 0.00 C ATOM 246 C LYS A 20 -6.610 -1.540 -6.910 1.00 0.00 C ATOM 247 O LYS A 20 -6.668 -1.196 -5.729 1.00 0.00 O ATOM 248 CB LYS A 20 -4.365 -0.808 -7.736 1.00 0.00 C ATOM 249 CG LYS A 20 -3.569 -0.704 -9.025 1.00 0.00 C ATOM 250 CD LYS A 20 -2.164 -0.183 -8.771 1.00 0.00 C ATOM 251 CE LYS A 20 -1.616 0.553 -9.985 1.00 0.00 C ATOM 252 NZ LYS A 20 -0.368 1.299 -9.663 1.00 0.00 N ATOM 0 H LYS A 20 -5.945 1.194 -7.011 1.00 0.00 H new ATOM 0 HA LYS A 20 -6.134 -1.046 -8.934 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -4.034 -0.028 -7.050 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -4.147 -1.764 -7.260 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -3.515 -1.683 -9.500 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -4.084 -0.041 -9.720 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -2.173 0.487 -7.911 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.506 -1.015 -8.520 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -1.416 -0.161 -10.784 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -2.368 1.247 -10.359 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.026 1.787 -10.515 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -0.564 1.998 -8.919 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.358 0.633 -9.330 1.00 0.00 H new ATOM 266 N VAL A 21 -7.168 -2.658 -7.365 1.00 0.00 N ATOM 267 CA VAL A 21 -7.895 -3.564 -6.484 1.00 0.00 C ATOM 268 C VAL A 21 -7.097 -4.837 -6.227 1.00 0.00 C ATOM 269 O VAL A 21 -6.378 -5.320 -7.102 1.00 0.00 O ATOM 270 CB VAL A 21 -9.266 -3.941 -7.075 1.00 0.00 C ATOM 271 CG1 VAL A 21 -9.995 -4.909 -6.156 1.00 0.00 C ATOM 272 CG2 VAL A 21 -10.102 -2.693 -7.319 1.00 0.00 C ATOM 0 H VAL A 21 -7.130 -2.958 -8.339 1.00 0.00 H new ATOM 0 HA VAL A 21 -8.047 -3.037 -5.542 1.00 0.00 H new ATOM 0 HB VAL A 21 -9.106 -4.437 -8.033 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -10.962 -5.164 -6.590 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -9.400 -5.815 -6.036 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -10.146 -4.443 -5.182 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -11.068 -2.978 -7.737 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -10.255 -2.168 -6.376 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -9.583 -2.038 -8.019 1.00 0.00 H new ATOM 282 N PHE A 22 -7.229 -5.378 -5.020 1.00 0.00 N ATOM 283 CA PHE A 22 -6.520 -6.596 -4.646 1.00 0.00 C ATOM 284 C PHE A 22 -7.481 -7.626 -4.059 1.00 0.00 C ATOM 285 O PHE A 22 -8.397 -7.283 -3.311 1.00 0.00 O ATOM 286 CB PHE A 22 -5.415 -6.279 -3.636 1.00 0.00 C ATOM 287 CG PHE A 22 -4.524 -5.146 -4.059 1.00 0.00 C ATOM 288 CD1 PHE A 22 -5.000 -3.845 -4.083 1.00 0.00 C ATOM 289 CD2 PHE A 22 -3.211 -5.382 -4.431 1.00 0.00 C ATOM 290 CE1 PHE A 22 -4.182 -2.801 -4.472 1.00 0.00 C ATOM 291 CE2 PHE A 22 -2.388 -4.342 -4.821 1.00 0.00 C ATOM 292 CZ PHE A 22 -2.875 -3.049 -4.841 1.00 0.00 C ATOM 0 H PHE A 22 -7.821 -4.992 -4.284 1.00 0.00 H new ATOM 0 HA PHE A 22 -6.070 -7.016 -5.546 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.870 -6.034 -2.676 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.807 -7.171 -3.482 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -6.021 -3.644 -3.795 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -2.825 -6.391 -4.416 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -4.565 -1.791 -4.487 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.366 -4.540 -5.110 1.00 0.00 H new ATOM 0 HZ PHE A 22 -2.235 -2.234 -5.145 1.00 0.00 H new ATOM 302 N THR A 23 -7.265 -8.892 -4.403 1.00 0.00 N ATOM 303 CA THR A 23 -8.112 -9.972 -3.913 1.00 0.00 C ATOM 304 C THR A 23 -8.002 -10.112 -2.399 1.00 0.00 C ATOM 305 O THR A 23 -8.856 -10.728 -1.761 1.00 0.00 O ATOM 306 CB THR A 23 -7.744 -11.316 -4.570 1.00 0.00 C ATOM 307 OG1 THR A 23 -6.330 -11.531 -4.487 1.00 0.00 O ATOM 308 CG2 THR A 23 -8.182 -11.345 -6.026 1.00 0.00 C ATOM 0 H THR A 23 -6.510 -9.194 -5.019 1.00 0.00 H new ATOM 0 HA THR A 23 -9.138 -9.715 -4.178 1.00 0.00 H new ATOM 0 HB THR A 23 -8.264 -12.111 -4.035 1.00 0.00 H new ATOM 0 HG1 THR A 23 -6.104 -12.388 -4.905 1.00 0.00 H new ATOM 0 HG21 THR A 23 -7.911 -12.304 -6.468 1.00 0.00 H new ATOM 0 HG22 THR A 23 -9.262 -11.211 -6.084 1.00 0.00 H new ATOM 0 HG23 THR A 23 -7.687 -10.541 -6.571 1.00 0.00 H new ATOM 316 N GLN A 24 -6.948 -9.537 -1.831 1.00 0.00 N ATOM 317 CA GLN A 24 -6.728 -9.598 -0.391 1.00 0.00 C ATOM 318 C GLN A 24 -6.366 -8.225 0.164 1.00 0.00 C ATOM 319 O GLN A 24 -5.505 -7.533 -0.378 1.00 0.00 O ATOM 320 CB GLN A 24 -5.620 -10.601 -0.065 1.00 0.00 C ATOM 321 CG GLN A 24 -5.977 -12.037 -0.414 1.00 0.00 C ATOM 322 CD GLN A 24 -7.090 -12.590 0.454 1.00 0.00 C ATOM 323 OE1 GLN A 24 -7.643 -11.884 1.297 1.00 0.00 O ATOM 324 NE2 GLN A 24 -7.424 -13.859 0.252 1.00 0.00 N ATOM 0 H GLN A 24 -6.233 -9.023 -2.346 1.00 0.00 H new ATOM 0 HA GLN A 24 -7.655 -9.926 0.078 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -4.716 -10.319 -0.604 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -5.389 -10.541 0.998 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -6.278 -12.088 -1.460 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -5.092 -12.664 -0.306 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -6.939 -14.407 -0.458 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -8.166 -14.286 0.807 1.00 0.00 H new ATOM 333 N ASN A 25 -7.030 -7.836 1.248 1.00 0.00 N ATOM 334 CA ASN A 25 -6.778 -6.544 1.876 1.00 0.00 C ATOM 335 C ASN A 25 -5.297 -6.375 2.200 1.00 0.00 C ATOM 336 O ASN A 25 -4.699 -5.342 1.900 1.00 0.00 O ATOM 337 CB ASN A 25 -7.610 -6.403 3.152 1.00 0.00 C ATOM 338 CG ASN A 25 -7.389 -7.553 4.116 1.00 0.00 C ATOM 339 OD1 ASN A 25 -6.321 -7.677 4.717 1.00 0.00 O ATOM 340 ND2 ASN A 25 -8.399 -8.401 4.267 1.00 0.00 N ATOM 0 H ASN A 25 -7.746 -8.397 1.709 1.00 0.00 H new ATOM 0 HA ASN A 25 -7.068 -5.764 1.172 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -7.357 -5.465 3.646 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -8.667 -6.350 2.890 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -8.308 -9.194 4.902 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -9.266 -8.259 3.749 1.00 0.00 H new ATOM 347 N SER A 26 -4.711 -7.399 2.813 1.00 0.00 N ATOM 348 CA SER A 26 -3.300 -7.363 3.181 1.00 0.00 C ATOM 349 C SER A 26 -2.447 -6.875 2.014 1.00 0.00 C ATOM 350 O SER A 26 -1.498 -6.112 2.199 1.00 0.00 O ATOM 351 CB SER A 26 -2.832 -8.750 3.624 1.00 0.00 C ATOM 352 OG SER A 26 -1.422 -8.793 3.762 1.00 0.00 O ATOM 0 H SER A 26 -5.191 -8.263 3.065 1.00 0.00 H new ATOM 0 HA SER A 26 -3.183 -6.666 4.011 1.00 0.00 H new ATOM 0 HB2 SER A 26 -3.301 -9.010 4.573 1.00 0.00 H new ATOM 0 HB3 SER A 26 -3.152 -9.495 2.896 1.00 0.00 H new ATOM 0 HG SER A 26 -1.148 -9.690 4.047 1.00 0.00 H new ATOM 358 N HIS A 27 -2.791 -7.322 0.810 1.00 0.00 N ATOM 359 CA HIS A 27 -2.057 -6.931 -0.389 1.00 0.00 C ATOM 360 C HIS A 27 -2.161 -5.427 -0.623 1.00 0.00 C ATOM 361 O HIS A 27 -1.179 -4.774 -0.979 1.00 0.00 O ATOM 362 CB HIS A 27 -2.589 -7.687 -1.607 1.00 0.00 C ATOM 363 CG HIS A 27 -2.417 -9.172 -1.513 1.00 0.00 C ATOM 364 ND1 HIS A 27 -3.137 -10.063 -2.280 1.00 0.00 N ATOM 365 CD2 HIS A 27 -1.600 -9.921 -0.737 1.00 0.00 C ATOM 366 CE1 HIS A 27 -2.771 -11.296 -1.979 1.00 0.00 C ATOM 367 NE2 HIS A 27 -1.839 -11.237 -1.045 1.00 0.00 N ATOM 0 H HIS A 27 -3.573 -7.955 0.639 1.00 0.00 H new ATOM 0 HA HIS A 27 -1.007 -7.186 -0.243 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -3.648 -7.459 -1.732 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -2.078 -7.326 -2.500 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -0.891 -9.552 -0.010 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -3.166 -12.198 -2.421 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -1.373 -12.039 -0.621 1.00 0.00 H new ATOM 375 N LEU A 28 -3.356 -4.883 -0.422 1.00 0.00 N ATOM 376 CA LEU A 28 -3.589 -3.456 -0.612 1.00 0.00 C ATOM 377 C LEU A 28 -2.844 -2.638 0.439 1.00 0.00 C ATOM 378 O LEU A 28 -1.980 -1.826 0.110 1.00 0.00 O ATOM 379 CB LEU A 28 -5.086 -3.150 -0.546 1.00 0.00 C ATOM 380 CG LEU A 28 -5.464 -1.674 -0.409 1.00 0.00 C ATOM 381 CD1 LEU A 28 -5.213 -0.936 -1.715 1.00 0.00 C ATOM 382 CD2 LEU A 28 -6.919 -1.534 0.013 1.00 0.00 C ATOM 0 H LEU A 28 -4.179 -5.409 -0.127 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.211 -3.179 -1.596 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.557 -3.543 -1.447 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.511 -3.693 0.298 1.00 0.00 H new ATOM 0 HG LEU A 28 -4.837 -1.228 0.363 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -5.488 0.112 -1.599 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -4.157 -1.008 -1.976 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -5.814 -1.383 -2.507 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -7.171 -0.478 0.106 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -7.561 -1.996 -0.737 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -7.069 -2.028 0.973 1.00 0.00 H new ATOM 394 N ALA A 29 -3.185 -2.860 1.704 1.00 0.00 N ATOM 395 CA ALA A 29 -2.546 -2.147 2.804 1.00 0.00 C ATOM 396 C ALA A 29 -1.053 -1.967 2.547 1.00 0.00 C ATOM 397 O ALA A 29 -0.535 -0.852 2.603 1.00 0.00 O ATOM 398 CB ALA A 29 -2.773 -2.886 4.114 1.00 0.00 C ATOM 0 H ALA A 29 -3.900 -3.528 1.993 1.00 0.00 H new ATOM 0 HA ALA A 29 -2.998 -1.158 2.875 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -2.291 -2.343 4.927 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -3.843 -2.958 4.310 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -2.349 -3.888 4.045 1.00 0.00 H new ATOM 404 N ARG A 30 -0.368 -3.071 2.268 1.00 0.00 N ATOM 405 CA ARG A 30 1.065 -3.035 2.006 1.00 0.00 C ATOM 406 C ARG A 30 1.377 -2.131 0.817 1.00 0.00 C ATOM 407 O ARG A 30 2.410 -1.460 0.788 1.00 0.00 O ATOM 408 CB ARG A 30 1.592 -4.446 1.739 1.00 0.00 C ATOM 409 CG ARG A 30 1.039 -5.073 0.469 1.00 0.00 C ATOM 410 CD ARG A 30 1.951 -6.173 -0.052 1.00 0.00 C ATOM 411 NE ARG A 30 3.099 -5.634 -0.776 1.00 0.00 N ATOM 412 CZ ARG A 30 3.063 -5.288 -2.058 1.00 0.00 C ATOM 413 NH1 ARG A 30 1.942 -5.422 -2.753 1.00 0.00 N ATOM 414 NH2 ARG A 30 4.150 -4.805 -2.647 1.00 0.00 N ATOM 0 H ARG A 30 -0.783 -4.002 2.218 1.00 0.00 H new ATOM 0 HA ARG A 30 1.560 -2.631 2.889 1.00 0.00 H new ATOM 0 HB2 ARG A 30 2.680 -4.412 1.674 1.00 0.00 H new ATOM 0 HB3 ARG A 30 1.343 -5.084 2.587 1.00 0.00 H new ATOM 0 HG2 ARG A 30 0.048 -5.483 0.666 1.00 0.00 H new ATOM 0 HG3 ARG A 30 0.920 -4.305 -0.295 1.00 0.00 H new ATOM 0 HD2 ARG A 30 2.301 -6.780 0.783 1.00 0.00 H new ATOM 0 HD3 ARG A 30 1.385 -6.833 -0.710 1.00 0.00 H new ATOM 0 HE ARG A 30 3.977 -5.517 -0.270 1.00 0.00 H new ATOM 0 HH11 ARG A 30 1.104 -5.792 -2.303 1.00 0.00 H new ATOM 0 HH12 ARG A 30 1.917 -5.155 -3.737 1.00 0.00 H new ATOM 0 HH21 ARG A 30 5.014 -4.699 -2.115 1.00 0.00 H new ATOM 0 HH22 ARG A 30 4.121 -4.540 -3.631 1.00 0.00 H new ATOM 428 N HIS A 31 0.479 -2.118 -0.163 1.00 0.00 N ATOM 429 CA HIS A 31 0.658 -1.296 -1.354 1.00 0.00 C ATOM 430 C HIS A 31 0.481 0.183 -1.025 1.00 0.00 C ATOM 431 O HIS A 31 1.269 1.024 -1.458 1.00 0.00 O ATOM 432 CB HIS A 31 -0.334 -1.712 -2.441 1.00 0.00 C ATOM 433 CG HIS A 31 -0.703 -0.599 -3.372 1.00 0.00 C ATOM 434 ND1 HIS A 31 -1.815 0.171 -3.435 1.00 0.00 N flip ATOM 435 CD2 HIS A 31 0.118 -0.167 -4.392 1.00 0.00 C flip ATOM 436 CE1 HIS A 31 -1.646 1.046 -4.480 1.00 0.00 C flip ATOM 437 NE2 HIS A 31 -0.471 0.821 -5.041 1.00 0.00 N flip ATOM 0 H HIS A 31 -0.380 -2.668 -0.156 1.00 0.00 H new ATOM 0 HA HIS A 31 1.673 -1.449 -1.722 1.00 0.00 H new ATOM 0 HB2 HIS A 31 0.095 -2.531 -3.019 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.239 -2.095 -1.969 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -2.627 0.112 -2.821 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.091 -0.573 -4.624 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -2.358 1.796 -4.792 1.00 0.00 H new ATOM 445 N ARG A 32 -0.560 0.493 -0.259 1.00 0.00 N ATOM 446 CA ARG A 32 -0.842 1.871 0.126 1.00 0.00 C ATOM 447 C ARG A 32 0.440 2.598 0.523 1.00 0.00 C ATOM 448 O ARG A 32 0.506 3.826 0.488 1.00 0.00 O ATOM 449 CB ARG A 32 -1.840 1.905 1.285 1.00 0.00 C ATOM 450 CG ARG A 32 -2.968 0.895 1.147 1.00 0.00 C ATOM 451 CD ARG A 32 -4.060 1.136 2.177 1.00 0.00 C ATOM 452 NE ARG A 32 -3.511 1.430 3.498 1.00 0.00 N ATOM 453 CZ ARG A 32 -4.256 1.775 4.543 1.00 0.00 C ATOM 454 NH1 ARG A 32 -5.573 1.869 4.421 1.00 0.00 N ATOM 455 NH2 ARG A 32 -3.683 2.027 5.713 1.00 0.00 N ATOM 0 H ARG A 32 -1.222 -0.191 0.107 1.00 0.00 H new ATOM 0 HA ARG A 32 -1.277 2.380 -0.734 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -1.308 1.717 2.217 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -2.266 2.906 1.357 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -3.392 0.956 0.145 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -2.571 -0.113 1.265 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -4.688 1.966 1.852 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -4.701 0.257 2.238 1.00 0.00 H new ATOM 0 HE ARG A 32 -2.501 1.367 3.625 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -6.017 1.676 3.523 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -6.142 2.134 5.225 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -2.670 1.956 5.811 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -4.255 2.292 6.515 1.00 0.00 H new ATOM 469 N GLY A 33 1.457 1.830 0.901 1.00 0.00 N ATOM 470 CA GLY A 33 2.722 2.418 1.300 1.00 0.00 C ATOM 471 C GLY A 33 3.336 3.270 0.207 1.00 0.00 C ATOM 472 O GLY A 33 3.876 4.343 0.478 1.00 0.00 O ATOM 0 H GLY A 33 1.427 0.811 0.938 1.00 0.00 H new ATOM 0 HA2 GLY A 33 2.571 3.028 2.190 1.00 0.00 H new ATOM 0 HA3 GLY A 33 3.418 1.625 1.572 1.00 0.00 H new ATOM 476 N ILE A 34 3.254 2.792 -1.030 1.00 0.00 N ATOM 477 CA ILE A 34 3.806 3.518 -2.167 1.00 0.00 C ATOM 478 C ILE A 34 3.175 4.900 -2.296 1.00 0.00 C ATOM 479 O ILE A 34 3.723 5.786 -2.952 1.00 0.00 O ATOM 480 CB ILE A 34 3.598 2.746 -3.483 1.00 0.00 C ATOM 481 CG1 ILE A 34 2.115 2.727 -3.859 1.00 0.00 C ATOM 482 CG2 ILE A 34 4.135 1.328 -3.356 1.00 0.00 C ATOM 483 CD1 ILE A 34 1.871 2.711 -5.352 1.00 0.00 C ATOM 0 H ILE A 34 2.811 1.905 -1.270 1.00 0.00 H new ATOM 0 HA ILE A 34 4.875 3.625 -1.984 1.00 0.00 H new ATOM 0 HB ILE A 34 4.149 3.253 -4.275 1.00 0.00 H new ATOM 0 HG12 ILE A 34 1.646 1.850 -3.413 1.00 0.00 H new ATOM 0 HG13 ILE A 34 1.628 3.602 -3.429 1.00 0.00 H new ATOM 0 HG21 ILE A 34 3.981 0.795 -4.294 1.00 0.00 H new ATOM 0 HG22 ILE A 34 5.201 1.361 -3.129 1.00 0.00 H new ATOM 0 HG23 ILE A 34 3.609 0.810 -2.554 1.00 0.00 H new ATOM 0 HD11 ILE A 34 0.798 2.698 -5.545 1.00 0.00 H new ATOM 0 HD12 ILE A 34 2.310 3.601 -5.802 1.00 0.00 H new ATOM 0 HD13 ILE A 34 2.329 1.822 -5.786 1.00 0.00 H new ATOM 495 N HIS A 35 2.019 5.078 -1.663 1.00 0.00 N ATOM 496 CA HIS A 35 1.313 6.354 -1.705 1.00 0.00 C ATOM 497 C HIS A 35 1.819 7.290 -0.612 1.00 0.00 C ATOM 498 O HIS A 35 2.097 8.463 -0.864 1.00 0.00 O ATOM 499 CB HIS A 35 -0.191 6.133 -1.549 1.00 0.00 C ATOM 500 CG HIS A 35 -0.854 5.621 -2.790 1.00 0.00 C ATOM 501 ND1 HIS A 35 -0.857 6.313 -3.983 1.00 0.00 N ATOM 502 CD2 HIS A 35 -1.537 4.475 -3.021 1.00 0.00 C ATOM 503 CE1 HIS A 35 -1.514 5.616 -4.892 1.00 0.00 C ATOM 504 NE2 HIS A 35 -1.937 4.496 -4.334 1.00 0.00 N ATOM 0 H HIS A 35 1.552 4.355 -1.115 1.00 0.00 H new ATOM 0 HA HIS A 35 1.505 6.817 -2.673 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -0.364 5.426 -0.737 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -0.660 7.073 -1.258 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -0.420 7.221 -4.139 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -1.731 3.690 -2.305 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -1.678 5.912 -5.918 1.00 0.00 H new