USER MOD reduce.3.24.130724 H: found=0, std=0, add=182, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 177 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 130:sc= 0.442 USER MOD Set 1.2: A 18 CYS SG : rot -58:sc= -0.0454 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -4.19 K(o=-4.5,f=-9.1!) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -0.743 K(o=-4.5,f=-9.3!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 ASN : amide:sc= -0.0787 X(o=-0.079,f=-0.006) USER MOD Single : A 25 HIS : no HD1:sc= -0.191 X(o=-0.19,f=-0.37) USER MOD Single : A 26 SER OG : rot 180:sc= -0.0513 USER MOD Single : A 27 HIS : no HE2:sc= -0.231 K(o=-0.23,f=-1.6) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 137 N TYR A 13 1.520 9.277 4.302 1.00 0.00 N ATOM 138 CA TYR A 13 1.524 7.822 4.206 1.00 0.00 C ATOM 139 C TYR A 13 0.211 7.238 4.717 1.00 0.00 C ATOM 140 O TYR A 13 0.203 6.308 5.523 1.00 0.00 O ATOM 141 CB TYR A 13 2.696 7.241 4.998 1.00 0.00 C ATOM 142 CG TYR A 13 4.048 7.726 4.525 1.00 0.00 C ATOM 143 CD1 TYR A 13 4.412 9.061 4.650 1.00 0.00 C ATOM 144 CD2 TYR A 13 4.961 6.850 3.952 1.00 0.00 C ATOM 145 CE1 TYR A 13 5.645 9.509 4.218 1.00 0.00 C ATOM 146 CE2 TYR A 13 6.197 7.289 3.519 1.00 0.00 C ATOM 147 CZ TYR A 13 6.534 8.619 3.653 1.00 0.00 C ATOM 148 OH TYR A 13 7.764 9.061 3.223 1.00 0.00 O ATOM 0 HA TYR A 13 1.635 7.553 3.155 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.575 7.498 6.050 1.00 0.00 H new ATOM 0 HB3 TYR A 13 2.666 6.154 4.930 1.00 0.00 H new ATOM 0 HD1 TYR A 13 3.719 9.761 5.093 1.00 0.00 H new ATOM 0 HD2 TYR A 13 4.700 5.808 3.843 1.00 0.00 H new ATOM 0 HE1 TYR A 13 5.911 10.550 4.322 1.00 0.00 H new ATOM 0 HE2 TYR A 13 6.896 6.594 3.078 1.00 0.00 H new ATOM 0 HH TYR A 13 8.270 8.309 2.851 1.00 0.00 H new ATOM 158 N GLY A 14 -0.900 7.793 4.242 1.00 0.00 N ATOM 159 CA GLY A 14 -2.205 7.316 4.661 1.00 0.00 C ATOM 160 C GLY A 14 -2.685 6.138 3.835 1.00 0.00 C ATOM 161 O GLY A 14 -3.274 6.317 2.769 1.00 0.00 O ATOM 0 H GLY A 14 -0.920 8.564 3.575 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -2.163 7.026 5.711 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -2.927 8.129 4.584 1.00 0.00 H new ATOM 165 N CYS A 15 -2.431 4.930 4.327 1.00 0.00 N ATOM 166 CA CYS A 15 -2.838 3.718 3.627 1.00 0.00 C ATOM 167 C CYS A 15 -4.313 3.781 3.243 1.00 0.00 C ATOM 168 O CYS A 15 -5.190 3.799 4.106 1.00 0.00 O ATOM 169 CB CYS A 15 -2.579 2.489 4.500 1.00 0.00 C ATOM 170 SG CYS A 15 -3.436 0.983 3.937 1.00 0.00 S ATOM 0 H CYS A 15 -1.945 4.765 5.208 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.246 3.639 2.715 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.507 2.295 4.527 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.889 2.710 5.521 1.00 0.00 H new ATOM 0 HG CYS A 15 -2.588 0.000 3.870 1.00 0.00 H new ATOM 175 N ASN A 16 -4.579 3.815 1.941 1.00 0.00 N ATOM 176 CA ASN A 16 -5.948 3.877 1.442 1.00 0.00 C ATOM 177 C ASN A 16 -6.663 2.545 1.648 1.00 0.00 C ATOM 178 O ASN A 16 -7.807 2.507 2.098 1.00 0.00 O ATOM 179 CB ASN A 16 -5.956 4.249 -0.042 1.00 0.00 C ATOM 180 CG ASN A 16 -5.960 5.750 -0.262 1.00 0.00 C ATOM 181 OD1 ASN A 16 -6.981 6.413 -0.078 1.00 0.00 O ATOM 182 ND2 ASN A 16 -4.814 6.292 -0.657 1.00 0.00 N ATOM 0 H ASN A 16 -3.865 3.801 1.213 1.00 0.00 H new ATOM 0 HA ASN A 16 -6.479 4.645 2.005 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -5.081 3.816 -0.527 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -6.834 3.812 -0.519 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -4.755 7.297 -0.821 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -3.993 5.703 -0.797 1.00 0.00 H new ATOM 189 N GLU A 17 -5.978 1.455 1.315 1.00 0.00 N ATOM 190 CA GLU A 17 -6.548 0.121 1.463 1.00 0.00 C ATOM 191 C GLU A 17 -7.492 0.062 2.661 1.00 0.00 C ATOM 192 O GLU A 17 -8.625 -0.408 2.551 1.00 0.00 O ATOM 193 CB GLU A 17 -5.437 -0.918 1.624 1.00 0.00 C ATOM 194 CG GLU A 17 -4.960 -1.509 0.308 1.00 0.00 C ATOM 195 CD GLU A 17 -3.816 -0.725 -0.304 1.00 0.00 C ATOM 196 OE1 GLU A 17 -4.076 0.346 -0.891 1.00 0.00 O ATOM 197 OE2 GLU A 17 -2.659 -1.183 -0.195 1.00 0.00 O ATOM 0 H GLU A 17 -5.029 1.470 0.941 1.00 0.00 H new ATOM 0 HA GLU A 17 -7.118 -0.104 0.562 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -4.591 -0.457 2.133 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -5.795 -1.723 2.266 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -4.643 -2.539 0.471 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -5.792 -1.539 -0.395 1.00 0.00 H new ATOM 204 N CYS A 18 -7.017 0.543 3.805 1.00 0.00 N ATOM 205 CA CYS A 18 -7.815 0.545 5.024 1.00 0.00 C ATOM 206 C CYS A 18 -8.109 1.971 5.479 1.00 0.00 C ATOM 207 O CYS A 18 -9.245 2.306 5.813 1.00 0.00 O ATOM 208 CB CYS A 18 -7.090 -0.217 6.135 1.00 0.00 C ATOM 209 SG CYS A 18 -5.587 0.612 6.747 1.00 0.00 S ATOM 0 H CYS A 18 -6.082 0.937 3.913 1.00 0.00 H new ATOM 0 HA CYS A 18 -8.761 0.048 4.810 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -7.777 -0.363 6.969 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -6.821 -1.207 5.766 1.00 0.00 H new ATOM 0 HG CYS A 18 -4.761 0.797 5.760 1.00 0.00 H new ATOM 214 N GLY A 19 -7.077 2.809 5.489 1.00 0.00 N ATOM 215 CA GLY A 19 -7.245 4.189 5.904 1.00 0.00 C ATOM 216 C GLY A 19 -6.568 4.483 7.228 1.00 0.00 C ATOM 217 O GLY A 19 -7.234 4.669 8.247 1.00 0.00 O ATOM 0 H GLY A 19 -6.127 2.556 5.217 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -6.838 4.848 5.137 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -8.308 4.414 5.985 1.00 0.00 H new ATOM 221 N LYS A 20 -5.240 4.524 7.216 1.00 0.00 N ATOM 222 CA LYS A 20 -4.471 4.796 8.424 1.00 0.00 C ATOM 223 C LYS A 20 -3.247 5.650 8.110 1.00 0.00 C ATOM 224 O LYS A 20 -2.411 5.274 7.289 1.00 0.00 O ATOM 225 CB LYS A 20 -4.036 3.485 9.084 1.00 0.00 C ATOM 226 CG LYS A 20 -5.028 2.961 10.108 1.00 0.00 C ATOM 227 CD LYS A 20 -4.659 1.564 10.577 1.00 0.00 C ATOM 228 CE LYS A 20 -5.876 0.811 11.094 1.00 0.00 C ATOM 229 NZ LYS A 20 -6.179 1.154 12.510 1.00 0.00 N ATOM 0 H LYS A 20 -4.673 4.372 6.382 1.00 0.00 H new ATOM 0 HA LYS A 20 -5.110 5.348 9.114 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -3.891 2.730 8.312 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -3.071 3.635 9.569 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -5.061 3.636 10.963 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -6.028 2.948 9.674 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -4.209 1.009 9.754 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -3.908 1.630 11.365 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -6.739 1.045 10.471 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -5.702 -0.262 11.009 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -7.014 0.621 12.825 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -5.365 0.908 13.109 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -6.370 2.173 12.587 1.00 0.00 H new ATOM 243 N ASN A 21 -3.147 6.799 8.769 1.00 0.00 N ATOM 244 CA ASN A 21 -2.024 7.706 8.559 1.00 0.00 C ATOM 245 C ASN A 21 -0.902 7.421 9.553 1.00 0.00 C ATOM 246 O ASN A 21 -1.153 7.153 10.729 1.00 0.00 O ATOM 247 CB ASN A 21 -2.482 9.159 8.693 1.00 0.00 C ATOM 248 CG ASN A 21 -3.900 9.366 8.197 1.00 0.00 C ATOM 249 OD1 ASN A 21 -4.128 9.575 7.005 1.00 0.00 O ATOM 250 ND2 ASN A 21 -4.861 9.310 9.112 1.00 0.00 N ATOM 0 H ASN A 21 -3.830 7.125 9.453 1.00 0.00 H new ATOM 0 HA ASN A 21 -1.643 7.544 7.551 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -2.417 9.463 9.738 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -1.806 9.804 8.131 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -5.834 9.443 8.838 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -4.626 9.134 10.089 1.00 0.00 H new ATOM 257 N PHE A 22 0.336 7.481 9.074 1.00 0.00 N ATOM 258 CA PHE A 22 1.497 7.229 9.920 1.00 0.00 C ATOM 259 C PHE A 22 2.496 8.378 9.828 1.00 0.00 C ATOM 260 O PHE A 22 2.676 9.137 10.779 1.00 0.00 O ATOM 261 CB PHE A 22 2.173 5.916 9.517 1.00 0.00 C ATOM 262 CG PHE A 22 1.237 4.742 9.497 1.00 0.00 C ATOM 263 CD1 PHE A 22 1.010 4.001 10.646 1.00 0.00 C ATOM 264 CD2 PHE A 22 0.584 4.379 8.330 1.00 0.00 C ATOM 265 CE1 PHE A 22 0.150 2.919 10.630 1.00 0.00 C ATOM 266 CE2 PHE A 22 -0.277 3.298 8.308 1.00 0.00 C ATOM 267 CZ PHE A 22 -0.495 2.568 9.460 1.00 0.00 C ATOM 0 H PHE A 22 0.561 7.702 8.104 1.00 0.00 H new ATOM 0 HA PHE A 22 1.154 7.151 10.952 1.00 0.00 H new ATOM 0 HB2 PHE A 22 2.617 6.034 8.528 1.00 0.00 H new ATOM 0 HB3 PHE A 22 2.988 5.709 10.210 1.00 0.00 H new ATOM 0 HD1 PHE A 22 1.511 4.272 11.564 1.00 0.00 H new ATOM 0 HD2 PHE A 22 0.750 4.948 7.427 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.018 2.348 11.532 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.779 3.025 7.391 1.00 0.00 H new ATOM 0 HZ PHE A 22 -1.169 1.724 9.446 1.00 0.00 H new ATOM 277 N GLY A 23 3.146 8.499 8.674 1.00 0.00 N ATOM 278 CA GLY A 23 4.120 9.557 8.478 1.00 0.00 C ATOM 279 C GLY A 23 5.467 9.028 8.026 1.00 0.00 C ATOM 280 O GLY A 23 6.048 9.532 7.065 1.00 0.00 O ATOM 0 H GLY A 23 3.015 7.883 7.872 1.00 0.00 H new ATOM 0 HA2 GLY A 23 3.742 10.262 7.737 1.00 0.00 H new ATOM 0 HA3 GLY A 23 4.244 10.110 9.409 1.00 0.00 H new ATOM 284 N ARG A 24 5.965 8.011 8.721 1.00 0.00 N ATOM 285 CA ARG A 24 7.253 7.416 8.387 1.00 0.00 C ATOM 286 C ARG A 24 7.092 6.327 7.331 1.00 0.00 C ATOM 287 O ARG A 24 6.117 5.574 7.343 1.00 0.00 O ATOM 288 CB ARG A 24 7.909 6.832 9.640 1.00 0.00 C ATOM 289 CG ARG A 24 8.604 7.872 10.504 1.00 0.00 C ATOM 290 CD ARG A 24 9.713 7.251 11.339 1.00 0.00 C ATOM 291 NE ARG A 24 9.220 6.755 12.622 1.00 0.00 N ATOM 292 CZ ARG A 24 9.977 6.649 13.708 1.00 0.00 C ATOM 293 NH1 ARG A 24 11.255 7.001 13.667 1.00 0.00 N ATOM 294 NH2 ARG A 24 9.456 6.189 14.839 1.00 0.00 N ATOM 0 H ARG A 24 5.496 7.582 9.519 1.00 0.00 H new ATOM 0 HA ARG A 24 7.892 8.200 7.981 1.00 0.00 H new ATOM 0 HB2 ARG A 24 7.149 6.326 10.236 1.00 0.00 H new ATOM 0 HB3 ARG A 24 8.635 6.076 9.341 1.00 0.00 H new ATOM 0 HG2 ARG A 24 9.020 8.655 9.870 1.00 0.00 H new ATOM 0 HG3 ARG A 24 7.875 8.347 11.161 1.00 0.00 H new ATOM 0 HD2 ARG A 24 10.169 6.431 10.784 1.00 0.00 H new ATOM 0 HD3 ARG A 24 10.494 7.991 11.512 1.00 0.00 H new ATOM 0 HE ARG A 24 8.241 6.475 12.687 1.00 0.00 H new ATOM 0 HH11 ARG A 24 11.659 7.354 12.800 1.00 0.00 H new ATOM 0 HH12 ARG A 24 11.834 6.918 14.503 1.00 0.00 H new ATOM 0 HH21 ARG A 24 8.474 5.917 14.874 1.00 0.00 H new ATOM 0 HH22 ARG A 24 10.038 6.108 15.673 1.00 0.00 H new ATOM 308 N HIS A 25 8.054 6.249 6.416 1.00 0.00 N ATOM 309 CA HIS A 25 8.019 5.253 5.352 1.00 0.00 C ATOM 310 C HIS A 25 7.835 3.851 5.926 1.00 0.00 C ATOM 311 O HIS A 25 6.833 3.187 5.659 1.00 0.00 O ATOM 312 CB HIS A 25 9.303 5.313 4.525 1.00 0.00 C ATOM 313 CG HIS A 25 9.511 4.114 3.652 1.00 0.00 C ATOM 314 ND1 HIS A 25 9.008 4.019 2.372 1.00 0.00 N ATOM 315 CD2 HIS A 25 10.173 2.956 3.882 1.00 0.00 C ATOM 316 CE1 HIS A 25 9.351 2.854 1.852 1.00 0.00 C ATOM 317 NE2 HIS A 25 10.058 2.190 2.748 1.00 0.00 N ATOM 0 H HIS A 25 8.867 6.864 6.391 1.00 0.00 H new ATOM 0 HA HIS A 25 7.170 5.477 4.707 1.00 0.00 H new ATOM 0 HB2 HIS A 25 9.282 6.207 3.901 1.00 0.00 H new ATOM 0 HB3 HIS A 25 10.154 5.414 5.198 1.00 0.00 H new ATOM 0 HD2 HIS A 25 10.694 2.685 4.788 1.00 0.00 H new ATOM 0 HE1 HIS A 25 9.096 2.504 0.862 1.00 0.00 H new ATOM 0 HE2 HIS A 25 10.454 1.259 2.619 1.00 0.00 H new ATOM 325 N SER A 26 8.808 3.408 6.716 1.00 0.00 N ATOM 326 CA SER A 26 8.755 2.083 7.324 1.00 0.00 C ATOM 327 C SER A 26 7.416 1.857 8.018 1.00 0.00 C ATOM 328 O SER A 26 6.749 0.847 7.791 1.00 0.00 O ATOM 329 CB SER A 26 9.898 1.914 8.327 1.00 0.00 C ATOM 330 OG SER A 26 9.873 2.939 9.306 1.00 0.00 O ATOM 0 H SER A 26 9.642 3.947 6.950 1.00 0.00 H new ATOM 0 HA SER A 26 8.863 1.342 6.532 1.00 0.00 H new ATOM 0 HB2 SER A 26 9.819 0.941 8.812 1.00 0.00 H new ATOM 0 HB3 SER A 26 10.853 1.932 7.802 1.00 0.00 H new ATOM 0 HG SER A 26 10.612 2.808 9.936 1.00 0.00 H new ATOM 336 N HIS A 27 7.028 2.805 8.865 1.00 0.00 N ATOM 337 CA HIS A 27 5.768 2.711 9.593 1.00 0.00 C ATOM 338 C HIS A 27 4.653 2.197 8.686 1.00 0.00 C ATOM 339 O HIS A 27 3.985 1.212 9.003 1.00 0.00 O ATOM 340 CB HIS A 27 5.384 4.074 10.170 1.00 0.00 C ATOM 341 CG HIS A 27 5.927 4.317 11.545 1.00 0.00 C ATOM 342 ND1 HIS A 27 5.194 4.914 12.548 1.00 0.00 N ATOM 343 CD2 HIS A 27 7.138 4.037 12.081 1.00 0.00 C ATOM 344 CE1 HIS A 27 5.931 4.994 13.642 1.00 0.00 C ATOM 345 NE2 HIS A 27 7.115 4.467 13.385 1.00 0.00 N ATOM 0 H HIS A 27 7.568 3.647 9.064 1.00 0.00 H new ATOM 0 HA HIS A 27 5.902 2.004 10.411 1.00 0.00 H new ATOM 0 HB2 HIS A 27 5.745 4.857 9.502 1.00 0.00 H new ATOM 0 HB3 HIS A 27 4.297 4.154 10.198 1.00 0.00 H new ATOM 0 HD1 HIS A 27 4.233 5.243 12.460 1.00 0.00 H new ATOM 0 HD2 HIS A 27 7.968 3.564 11.577 1.00 0.00 H new ATOM 0 HE1 HIS A 27 5.619 5.418 14.585 1.00 0.00 H new ATOM 353 N LEU A 28 4.458 2.871 7.558 1.00 0.00 N ATOM 354 CA LEU A 28 3.424 2.483 6.605 1.00 0.00 C ATOM 355 C LEU A 28 3.680 1.080 6.064 1.00 0.00 C ATOM 356 O LEU A 28 2.800 0.220 6.103 1.00 0.00 O ATOM 357 CB LEU A 28 3.366 3.485 5.450 1.00 0.00 C ATOM 358 CG LEU A 28 2.437 3.120 4.291 1.00 0.00 C ATOM 359 CD1 LEU A 28 0.982 3.293 4.698 1.00 0.00 C ATOM 360 CD2 LEU A 28 2.755 3.966 3.067 1.00 0.00 C ATOM 0 H LEU A 28 5.002 3.688 7.281 1.00 0.00 H new ATOM 0 HA LEU A 28 2.466 2.482 7.126 1.00 0.00 H new ATOM 0 HB2 LEU A 28 3.055 4.451 5.848 1.00 0.00 H new ATOM 0 HB3 LEU A 28 4.374 3.613 5.055 1.00 0.00 H new ATOM 0 HG LEU A 28 2.599 2.073 4.036 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.336 3.029 3.861 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.762 2.644 5.545 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.804 4.331 4.980 1.00 0.00 H new ATOM 0 HD21 LEU A 28 2.085 3.693 2.252 1.00 0.00 H new ATOM 0 HD22 LEU A 28 2.622 5.020 3.309 1.00 0.00 H new ATOM 0 HD23 LEU A 28 3.787 3.791 2.762 1.00 0.00 H new ATOM 372 N ILE A 29 4.890 0.857 5.563 1.00 0.00 N ATOM 373 CA ILE A 29 5.262 -0.443 5.018 1.00 0.00 C ATOM 374 C ILE A 29 4.895 -1.568 5.979 1.00 0.00 C ATOM 375 O ILE A 29 4.080 -2.432 5.657 1.00 0.00 O ATOM 376 CB ILE A 29 6.770 -0.514 4.713 1.00 0.00 C ATOM 377 CG1 ILE A 29 7.148 0.522 3.652 1.00 0.00 C ATOM 378 CG2 ILE A 29 7.152 -1.914 4.254 1.00 0.00 C ATOM 379 CD1 ILE A 29 6.289 0.454 2.409 1.00 0.00 C ATOM 0 H ILE A 29 5.629 1.559 5.523 1.00 0.00 H new ATOM 0 HA ILE A 29 4.705 -0.567 4.089 1.00 0.00 H new ATOM 0 HB ILE A 29 7.321 -0.289 5.626 1.00 0.00 H new ATOM 0 HG12 ILE A 29 7.068 1.519 4.085 1.00 0.00 H new ATOM 0 HG13 ILE A 29 8.191 0.379 3.371 1.00 0.00 H new ATOM 0 HG21 ILE A 29 8.221 -1.949 4.042 1.00 0.00 H new ATOM 0 HG22 ILE A 29 6.914 -2.632 5.039 1.00 0.00 H new ATOM 0 HG23 ILE A 29 6.595 -2.166 3.352 1.00 0.00 H new ATOM 0 HD11 ILE A 29 6.613 1.216 1.701 1.00 0.00 H new ATOM 0 HD12 ILE A 29 6.387 -0.531 1.952 1.00 0.00 H new ATOM 0 HD13 ILE A 29 5.247 0.627 2.677 1.00 0.00 H new ATOM 391 N GLU A 30 5.501 -1.549 7.162 1.00 0.00 N ATOM 392 CA GLU A 30 5.237 -2.568 8.172 1.00 0.00 C ATOM 393 C GLU A 30 3.736 -2.779 8.351 1.00 0.00 C ATOM 394 O GLU A 30 3.263 -3.913 8.434 1.00 0.00 O ATOM 395 CB GLU A 30 5.871 -2.171 9.507 1.00 0.00 C ATOM 396 CG GLU A 30 7.390 -2.195 9.490 1.00 0.00 C ATOM 397 CD GLU A 30 7.998 -1.443 10.658 1.00 0.00 C ATOM 398 OE1 GLU A 30 7.705 -0.238 10.805 1.00 0.00 O ATOM 399 OE2 GLU A 30 8.767 -2.060 11.424 1.00 0.00 O ATOM 0 H GLU A 30 6.178 -0.840 7.445 1.00 0.00 H new ATOM 0 HA GLU A 30 5.680 -3.504 7.832 1.00 0.00 H new ATOM 0 HB2 GLU A 30 5.535 -1.170 9.776 1.00 0.00 H new ATOM 0 HB3 GLU A 30 5.514 -2.846 10.284 1.00 0.00 H new ATOM 0 HG2 GLU A 30 7.734 -3.229 9.510 1.00 0.00 H new ATOM 0 HG3 GLU A 30 7.746 -1.759 8.557 1.00 0.00 H new ATOM 406 N HIS A 31 2.993 -1.679 8.411 1.00 0.00 N ATOM 407 CA HIS A 31 1.545 -1.742 8.581 1.00 0.00 C ATOM 408 C HIS A 31 0.897 -2.513 7.435 1.00 0.00 C ATOM 409 O HIS A 31 0.171 -3.483 7.658 1.00 0.00 O ATOM 410 CB HIS A 31 0.957 -0.333 8.660 1.00 0.00 C ATOM 411 CG HIS A 31 -0.440 -0.236 8.129 1.00 0.00 C ATOM 412 ND1 HIS A 31 -1.557 -0.476 8.902 1.00 0.00 N ATOM 413 CD2 HIS A 31 -0.899 0.078 6.895 1.00 0.00 C ATOM 414 CE1 HIS A 31 -2.642 -0.315 8.166 1.00 0.00 C ATOM 415 NE2 HIS A 31 -2.270 0.021 6.944 1.00 0.00 N ATOM 0 H HIS A 31 3.369 -0.733 8.345 1.00 0.00 H new ATOM 0 HA HIS A 31 1.336 -2.267 9.513 1.00 0.00 H new ATOM 0 HB2 HIS A 31 0.966 -0.002 9.699 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.597 0.351 8.102 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -0.299 0.327 6.032 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -3.660 -0.437 8.506 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -2.899 0.208 6.163 1.00 0.00 H new ATOM 423 N LEU A 32 1.163 -2.076 6.209 1.00 0.00 N ATOM 424 CA LEU A 32 0.605 -2.725 5.028 1.00 0.00 C ATOM 425 C LEU A 32 0.707 -4.243 5.141 1.00 0.00 C ATOM 426 O LEU A 32 -0.186 -4.970 4.705 1.00 0.00 O ATOM 427 CB LEU A 32 1.330 -2.246 3.769 1.00 0.00 C ATOM 428 CG LEU A 32 0.786 -0.970 3.126 1.00 0.00 C ATOM 429 CD1 LEU A 32 1.785 -0.408 2.127 1.00 0.00 C ATOM 430 CD2 LEU A 32 -0.551 -1.241 2.451 1.00 0.00 C ATOM 0 H LEU A 32 1.761 -1.275 6.007 1.00 0.00 H new ATOM 0 HA LEU A 32 -0.449 -2.455 4.959 1.00 0.00 H new ATOM 0 HB2 LEU A 32 2.379 -2.085 4.017 1.00 0.00 H new ATOM 0 HB3 LEU A 32 1.296 -3.045 3.028 1.00 0.00 H new ATOM 0 HG LEU A 32 0.631 -0.229 3.910 1.00 0.00 H new ATOM 0 HD11 LEU A 32 1.381 0.500 1.680 1.00 0.00 H new ATOM 0 HD12 LEU A 32 2.719 -0.176 2.638 1.00 0.00 H new ATOM 0 HD13 LEU A 32 1.972 -1.145 1.346 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -0.923 -0.322 1.999 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -0.422 -1.999 1.678 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -1.267 -1.597 3.192 1.00 0.00 H new ATOM 442 N LYS A 33 1.800 -4.715 5.731 1.00 0.00 N ATOM 443 CA LYS A 33 2.018 -6.146 5.905 1.00 0.00 C ATOM 444 C LYS A 33 0.890 -6.773 6.718 1.00 0.00 C ATOM 445 O LYS A 33 0.353 -7.818 6.349 1.00 0.00 O ATOM 446 CB LYS A 33 3.360 -6.397 6.597 1.00 0.00 C ATOM 447 CG LYS A 33 4.545 -5.798 5.860 1.00 0.00 C ATOM 448 CD LYS A 33 5.803 -6.627 6.061 1.00 0.00 C ATOM 449 CE LYS A 33 7.010 -5.977 5.400 1.00 0.00 C ATOM 450 NZ LYS A 33 8.287 -6.603 5.840 1.00 0.00 N ATOM 0 H LYS A 33 2.549 -4.127 6.097 1.00 0.00 H new ATOM 0 HA LYS A 33 2.032 -6.609 4.918 1.00 0.00 H new ATOM 0 HB2 LYS A 33 3.323 -5.983 7.605 1.00 0.00 H new ATOM 0 HB3 LYS A 33 3.511 -7.472 6.699 1.00 0.00 H new ATOM 0 HG2 LYS A 33 4.318 -5.732 4.796 1.00 0.00 H new ATOM 0 HG3 LYS A 33 4.718 -4.781 6.213 1.00 0.00 H new ATOM 0 HD2 LYS A 33 5.993 -6.750 7.127 1.00 0.00 H new ATOM 0 HD3 LYS A 33 5.653 -7.624 5.647 1.00 0.00 H new ATOM 0 HE2 LYS A 33 6.919 -6.060 4.317 1.00 0.00 H new ATOM 0 HE3 LYS A 33 7.026 -4.913 5.638 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 9.085 -6.132 5.368 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 8.386 -6.502 6.870 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 8.283 -7.612 5.590 1.00 0.00 H new ATOM 464 N ARG A 34 0.535 -6.129 7.825 1.00 0.00 N ATOM 465 CA ARG A 34 -0.529 -6.624 8.690 1.00 0.00 C ATOM 466 C ARG A 34 -1.731 -7.080 7.866 1.00 0.00 C ATOM 467 O ARG A 34 -2.339 -8.111 8.154 1.00 0.00 O ATOM 468 CB ARG A 34 -0.958 -5.539 9.679 1.00 0.00 C ATOM 469 CG ARG A 34 -2.124 -4.695 9.190 1.00 0.00 C ATOM 470 CD ARG A 34 -2.571 -3.698 10.247 1.00 0.00 C ATOM 471 NE ARG A 34 -3.778 -2.979 9.846 1.00 0.00 N ATOM 472 CZ ARG A 34 -5.006 -3.464 9.996 1.00 0.00 C ATOM 473 NH1 ARG A 34 -5.188 -4.661 10.536 1.00 0.00 N ATOM 474 NH2 ARG A 34 -6.054 -2.750 9.606 1.00 0.00 N ATOM 0 H ARG A 34 0.969 -5.263 8.144 1.00 0.00 H new ATOM 0 HA ARG A 34 -0.144 -7.480 9.245 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -1.231 -6.008 10.624 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -0.108 -4.887 9.881 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -1.834 -4.162 8.285 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -2.958 -5.344 8.924 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -2.756 -4.222 11.185 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -1.769 -2.984 10.434 1.00 0.00 H new ATOM 0 HE ARG A 34 -3.672 -2.055 9.428 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -4.384 -5.212 10.837 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -6.132 -5.031 10.650 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -5.917 -1.828 9.191 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -6.996 -3.123 9.721 1.00 0.00 H new ATOM 488 N HIS A 35 -2.067 -6.304 6.840 1.00 0.00 N ATOM 489 CA HIS A 35 -3.195 -6.628 5.975 1.00 0.00 C ATOM 490 C HIS A 35 -3.097 -8.064 5.468 1.00 0.00 C ATOM 491 O HIS A 35 -4.105 -8.758 5.338 1.00 0.00 O ATOM 492 CB HIS A 35 -3.253 -5.660 4.793 1.00 0.00 C ATOM 493 CG HIS A 35 -3.576 -4.252 5.187 1.00 0.00 C ATOM 494 ND1 HIS A 35 -4.409 -3.937 6.240 1.00 0.00 N ATOM 495 CD2 HIS A 35 -3.170 -3.071 4.665 1.00 0.00 C ATOM 496 CE1 HIS A 35 -4.504 -2.624 6.346 1.00 0.00 C ATOM 497 NE2 HIS A 35 -3.761 -2.074 5.402 1.00 0.00 N ATOM 0 H HIS A 35 -1.574 -5.447 6.588 1.00 0.00 H new ATOM 0 HA HIS A 35 -4.109 -6.530 6.560 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -2.293 -5.673 4.276 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -4.002 -6.011 4.083 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -2.505 -2.937 3.825 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -5.090 -2.090 7.080 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -3.645 -1.073 5.246 1.00 0.00 H new