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 176:sc= -0.525 USER MOD Set 1.2: A 18 CYS SG : rot -64:sc= -0.543 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -1.72 K(o=-2.7,f=-5.8) USER MOD Set 1.4: A 35 HIS : no HE2:sc= 0.0711 K(o=-2.7,f=-7.2) USER MOD Set 2.1: A 25 HIS : no HD1:sc= -0.538 K(o=-0.54,f=-2) USER MOD Set 2.2: A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=-0.16) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 HIS : no HD1:sc= -1.59 K(o=-1.6,f=-2.4) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 137 N TYR A 13 2.314 9.653 4.511 1.00 0.00 N ATOM 138 CA TYR A 13 2.070 8.222 4.369 1.00 0.00 C ATOM 139 C TYR A 13 0.712 7.841 4.949 1.00 0.00 C ATOM 140 O TYR A 13 0.542 7.768 6.165 1.00 0.00 O ATOM 141 CB TYR A 13 3.175 7.424 5.062 1.00 0.00 C ATOM 142 CG TYR A 13 4.565 7.766 4.575 1.00 0.00 C ATOM 143 CD1 TYR A 13 5.282 8.814 5.139 1.00 0.00 C ATOM 144 CD2 TYR A 13 5.162 7.040 3.551 1.00 0.00 C ATOM 145 CE1 TYR A 13 6.552 9.130 4.696 1.00 0.00 C ATOM 146 CE2 TYR A 13 6.432 7.348 3.104 1.00 0.00 C ATOM 147 CZ TYR A 13 7.123 8.395 3.679 1.00 0.00 C ATOM 148 OH TYR A 13 8.388 8.706 3.236 1.00 0.00 O ATOM 0 HA TYR A 13 2.071 7.983 3.306 1.00 0.00 H new ATOM 0 HB2 TYR A 13 3.121 7.602 6.136 1.00 0.00 H new ATOM 0 HB3 TYR A 13 2.996 6.360 4.906 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.839 9.391 5.937 1.00 0.00 H new ATOM 0 HD2 TYR A 13 4.624 6.221 3.097 1.00 0.00 H new ATOM 0 HE1 TYR A 13 7.095 9.949 5.144 1.00 0.00 H new ATOM 0 HE2 TYR A 13 6.882 6.772 2.309 1.00 0.00 H new ATOM 0 HH TYR A 13 8.643 8.091 2.516 1.00 0.00 H new ATOM 158 N GLY A 14 -0.254 7.597 4.068 1.00 0.00 N ATOM 159 CA GLY A 14 -1.585 7.226 4.510 1.00 0.00 C ATOM 160 C GLY A 14 -2.073 5.943 3.867 1.00 0.00 C ATOM 161 O GLY A 14 -2.536 5.948 2.726 1.00 0.00 O ATOM 0 H GLY A 14 -0.138 7.650 3.056 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -1.585 7.108 5.594 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -2.280 8.033 4.277 1.00 0.00 H new ATOM 165 N CYS A 15 -1.968 4.839 4.599 1.00 0.00 N ATOM 166 CA CYS A 15 -2.399 3.541 4.093 1.00 0.00 C ATOM 167 C CYS A 15 -3.622 3.688 3.192 1.00 0.00 C ATOM 168 O CYS A 15 -4.720 3.979 3.662 1.00 0.00 O ATOM 169 CB CYS A 15 -2.718 2.598 5.255 1.00 0.00 C ATOM 170 SG CYS A 15 -3.142 0.903 4.741 1.00 0.00 S ATOM 0 H CYS A 15 -1.588 4.817 5.545 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.584 3.119 3.504 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.858 2.559 5.924 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.549 3.011 5.827 1.00 0.00 H new ATOM 0 HG CYS A 15 -3.307 0.159 5.794 1.00 0.00 H new ATOM 175 N ASN A 16 -3.421 3.484 1.894 1.00 0.00 N ATOM 176 CA ASN A 16 -4.506 3.593 0.926 1.00 0.00 C ATOM 177 C ASN A 16 -5.267 2.276 0.810 1.00 0.00 C ATOM 178 O ASN A 16 -5.674 1.877 -0.280 1.00 0.00 O ATOM 179 CB ASN A 16 -3.958 4.000 -0.443 1.00 0.00 C ATOM 180 CG ASN A 16 -3.668 5.486 -0.531 1.00 0.00 C ATOM 181 OD1 ASN A 16 -4.519 6.316 -0.210 1.00 0.00 O ATOM 182 ND2 ASN A 16 -2.462 5.829 -0.969 1.00 0.00 N ATOM 0 H ASN A 16 -2.517 3.242 1.489 1.00 0.00 H new ATOM 0 HA ASN A 16 -5.196 4.361 1.277 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -3.044 3.442 -0.646 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -4.677 3.727 -1.215 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -2.210 6.814 -1.050 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -1.788 5.107 -1.224 1.00 0.00 H new ATOM 189 N GLU A 17 -5.455 1.606 1.943 1.00 0.00 N ATOM 190 CA GLU A 17 -6.167 0.333 1.968 1.00 0.00 C ATOM 191 C GLU A 17 -7.251 0.337 3.042 1.00 0.00 C ATOM 192 O GLU A 17 -8.357 -0.160 2.826 1.00 0.00 O ATOM 193 CB GLU A 17 -5.191 -0.818 2.218 1.00 0.00 C ATOM 194 CG GLU A 17 -4.306 -1.135 1.024 1.00 0.00 C ATOM 195 CD GLU A 17 -4.923 -2.166 0.098 1.00 0.00 C ATOM 196 OE1 GLU A 17 -5.849 -1.805 -0.658 1.00 0.00 O ATOM 197 OE2 GLU A 17 -4.481 -3.333 0.131 1.00 0.00 O ATOM 0 H GLU A 17 -5.125 1.923 2.854 1.00 0.00 H new ATOM 0 HA GLU A 17 -6.642 0.193 0.997 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -4.560 -0.570 3.071 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -5.756 -1.710 2.488 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -4.114 -0.219 0.465 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -3.342 -1.501 1.378 1.00 0.00 H new ATOM 204 N CYS A 18 -6.926 0.901 4.200 1.00 0.00 N ATOM 205 CA CYS A 18 -7.870 0.970 5.310 1.00 0.00 C ATOM 206 C CYS A 18 -8.053 2.410 5.780 1.00 0.00 C ATOM 207 O CYS A 18 -9.165 2.837 6.086 1.00 0.00 O ATOM 208 CB CYS A 18 -7.387 0.100 6.472 1.00 0.00 C ATOM 209 SG CYS A 18 -5.997 0.814 7.408 1.00 0.00 S ATOM 0 H CYS A 18 -6.015 1.317 4.395 1.00 0.00 H new ATOM 0 HA CYS A 18 -8.832 0.596 4.960 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -8.220 -0.072 7.154 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -7.087 -0.873 6.083 1.00 0.00 H new ATOM 0 HG CYS A 18 -4.955 0.905 6.636 1.00 0.00 H new ATOM 214 N GLY A 19 -6.952 3.154 5.833 1.00 0.00 N ATOM 215 CA GLY A 19 -7.012 4.538 6.266 1.00 0.00 C ATOM 216 C GLY A 19 -6.243 4.778 7.549 1.00 0.00 C ATOM 217 O GLY A 19 -6.833 5.052 8.594 1.00 0.00 O ATOM 0 H GLY A 19 -6.020 2.823 5.584 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -6.611 5.179 5.481 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -8.053 4.825 6.411 1.00 0.00 H new ATOM 221 N LYS A 20 -4.920 4.672 7.473 1.00 0.00 N ATOM 222 CA LYS A 20 -4.067 4.879 8.637 1.00 0.00 C ATOM 223 C LYS A 20 -2.793 5.624 8.252 1.00 0.00 C ATOM 224 O LYS A 20 -2.049 5.188 7.374 1.00 0.00 O ATOM 225 CB LYS A 20 -3.712 3.537 9.280 1.00 0.00 C ATOM 226 CG LYS A 20 -3.486 3.621 10.779 1.00 0.00 C ATOM 227 CD LYS A 20 -3.084 2.275 11.359 1.00 0.00 C ATOM 228 CE LYS A 20 -3.350 2.211 12.855 1.00 0.00 C ATOM 229 NZ LYS A 20 -2.391 1.308 13.551 1.00 0.00 N ATOM 0 H LYS A 20 -4.415 4.444 6.616 1.00 0.00 H new ATOM 0 HA LYS A 20 -4.617 5.485 9.357 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -4.513 2.825 9.081 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.812 3.144 8.807 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -2.709 4.356 10.990 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -4.396 3.971 11.266 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -3.636 1.481 10.856 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -2.026 2.097 11.169 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -3.279 3.212 13.280 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -4.368 1.862 13.028 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -2.606 1.292 14.568 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -2.476 0.347 13.164 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -1.421 1.655 13.407 1.00 0.00 H new ATOM 243 N ASN A 21 -2.546 6.748 8.917 1.00 0.00 N ATOM 244 CA ASN A 21 -1.361 7.553 8.644 1.00 0.00 C ATOM 245 C ASN A 21 -0.248 7.235 9.638 1.00 0.00 C ATOM 246 O ASN A 21 -0.509 6.921 10.800 1.00 0.00 O ATOM 247 CB ASN A 21 -1.705 9.043 8.705 1.00 0.00 C ATOM 248 CG ASN A 21 -3.140 9.322 8.303 1.00 0.00 C ATOM 249 OD1 ASN A 21 -3.482 9.287 7.121 1.00 0.00 O ATOM 250 ND2 ASN A 21 -3.987 9.600 9.287 1.00 0.00 N ATOM 0 H ASN A 21 -3.151 7.122 9.649 1.00 0.00 H new ATOM 0 HA ASN A 21 -1.010 7.310 7.641 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -1.536 9.411 9.717 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -1.033 9.595 8.049 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -4.966 9.796 9.077 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -3.659 9.618 10.253 1.00 0.00 H new ATOM 257 N PHE A 22 0.995 7.320 9.174 1.00 0.00 N ATOM 258 CA PHE A 22 2.148 7.042 10.021 1.00 0.00 C ATOM 259 C PHE A 22 3.166 8.175 9.944 1.00 0.00 C ATOM 260 O PHE A 22 3.645 8.665 10.966 1.00 0.00 O ATOM 261 CB PHE A 22 2.805 5.723 9.608 1.00 0.00 C ATOM 262 CG PHE A 22 1.928 4.522 9.828 1.00 0.00 C ATOM 263 CD1 PHE A 22 1.046 4.103 8.845 1.00 0.00 C ATOM 264 CD2 PHE A 22 1.987 3.814 11.017 1.00 0.00 C ATOM 265 CE1 PHE A 22 0.239 2.999 9.043 1.00 0.00 C ATOM 266 CE2 PHE A 22 1.182 2.708 11.220 1.00 0.00 C ATOM 267 CZ PHE A 22 0.306 2.301 10.233 1.00 0.00 C ATOM 0 H PHE A 22 1.229 7.579 8.216 1.00 0.00 H new ATOM 0 HA PHE A 22 1.799 6.960 11.050 1.00 0.00 H new ATOM 0 HB2 PHE A 22 3.077 5.776 8.554 1.00 0.00 H new ATOM 0 HB3 PHE A 22 3.730 5.595 10.170 1.00 0.00 H new ATOM 0 HD1 PHE A 22 0.989 4.646 7.913 1.00 0.00 H new ATOM 0 HD2 PHE A 22 2.669 4.129 11.793 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.443 2.682 8.268 1.00 0.00 H new ATOM 0 HE2 PHE A 22 1.238 2.163 12.150 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.325 1.439 10.391 1.00 0.00 H new ATOM 277 N GLY A 23 3.493 8.587 8.723 1.00 0.00 N ATOM 278 CA GLY A 23 4.453 9.659 8.534 1.00 0.00 C ATOM 279 C GLY A 23 5.804 9.153 8.071 1.00 0.00 C ATOM 280 O GLY A 23 6.614 9.917 7.545 1.00 0.00 O ATOM 0 H GLY A 23 3.110 8.198 7.861 1.00 0.00 H new ATOM 0 HA2 GLY A 23 4.063 10.367 7.802 1.00 0.00 H new ATOM 0 HA3 GLY A 23 4.574 10.203 9.471 1.00 0.00 H new ATOM 284 N ARG A 24 6.050 7.862 8.267 1.00 0.00 N ATOM 285 CA ARG A 24 7.314 7.255 7.868 1.00 0.00 C ATOM 286 C ARG A 24 7.101 6.245 6.744 1.00 0.00 C ATOM 287 O ARG A 24 6.014 5.687 6.594 1.00 0.00 O ATOM 288 CB ARG A 24 7.975 6.570 9.066 1.00 0.00 C ATOM 289 CG ARG A 24 8.848 7.499 9.893 1.00 0.00 C ATOM 290 CD ARG A 24 8.050 8.176 10.997 1.00 0.00 C ATOM 291 NE ARG A 24 7.299 9.327 10.502 1.00 0.00 N ATOM 292 CZ ARG A 24 7.866 10.464 10.116 1.00 0.00 C ATOM 293 NH1 ARG A 24 9.183 10.603 10.167 1.00 0.00 N ATOM 294 NH2 ARG A 24 7.114 11.466 9.677 1.00 0.00 N ATOM 0 H ARG A 24 5.390 7.216 8.700 1.00 0.00 H new ATOM 0 HA ARG A 24 7.969 8.046 7.503 1.00 0.00 H new ATOM 0 HB2 ARG A 24 7.200 6.148 9.706 1.00 0.00 H new ATOM 0 HB3 ARG A 24 8.581 5.738 8.709 1.00 0.00 H new ATOM 0 HG2 ARG A 24 9.670 6.933 10.331 1.00 0.00 H new ATOM 0 HG3 ARG A 24 9.291 8.256 9.246 1.00 0.00 H new ATOM 0 HD2 ARG A 24 7.361 7.457 11.440 1.00 0.00 H new ATOM 0 HD3 ARG A 24 8.727 8.498 11.788 1.00 0.00 H new ATOM 0 HE ARG A 24 6.283 9.253 10.450 1.00 0.00 H new ATOM 0 HH11 ARG A 24 9.764 9.835 10.503 1.00 0.00 H new ATOM 0 HH12 ARG A 24 9.615 11.478 9.870 1.00 0.00 H new ATOM 0 HH21 ARG A 24 6.100 11.363 9.636 1.00 0.00 H new ATOM 0 HH22 ARG A 24 7.550 12.339 9.381 1.00 0.00 H new ATOM 308 N HIS A 25 8.147 6.015 5.956 1.00 0.00 N ATOM 309 CA HIS A 25 8.075 5.073 4.846 1.00 0.00 C ATOM 310 C HIS A 25 7.870 3.649 5.354 1.00 0.00 C ATOM 311 O HIS A 25 6.851 3.019 5.070 1.00 0.00 O ATOM 312 CB HIS A 25 9.349 5.147 4.003 1.00 0.00 C ATOM 313 CG HIS A 25 9.478 4.031 3.013 1.00 0.00 C ATOM 314 ND1 HIS A 25 9.921 2.770 3.353 1.00 0.00 N ATOM 315 CD2 HIS A 25 9.217 3.991 1.685 1.00 0.00 C ATOM 316 CE1 HIS A 25 9.928 2.003 2.277 1.00 0.00 C ATOM 317 NE2 HIS A 25 9.505 2.720 1.251 1.00 0.00 N ATOM 0 H HIS A 25 9.054 6.468 6.066 1.00 0.00 H new ATOM 0 HA HIS A 25 7.221 5.345 4.226 1.00 0.00 H new ATOM 0 HB2 HIS A 25 9.368 6.098 3.471 1.00 0.00 H new ATOM 0 HB3 HIS A 25 10.214 5.136 4.666 1.00 0.00 H new ATOM 0 HD2 HIS A 25 8.851 4.807 1.080 1.00 0.00 H new ATOM 0 HE1 HIS A 25 10.228 0.966 2.242 1.00 0.00 H new ATOM 0 HE2 HIS A 25 9.408 2.384 0.293 1.00 0.00 H new ATOM 325 N SER A 26 8.844 3.148 6.107 1.00 0.00 N ATOM 326 CA SER A 26 8.773 1.797 6.651 1.00 0.00 C ATOM 327 C SER A 26 7.508 1.614 7.484 1.00 0.00 C ATOM 328 O SER A 26 6.760 0.653 7.297 1.00 0.00 O ATOM 329 CB SER A 26 10.007 1.502 7.504 1.00 0.00 C ATOM 330 OG SER A 26 11.199 1.772 6.787 1.00 0.00 O ATOM 0 H SER A 26 9.692 3.658 6.354 1.00 0.00 H new ATOM 0 HA SER A 26 8.743 1.096 5.817 1.00 0.00 H new ATOM 0 HB2 SER A 26 9.979 2.107 8.411 1.00 0.00 H new ATOM 0 HB3 SER A 26 9.996 0.458 7.817 1.00 0.00 H new ATOM 0 HG SER A 26 11.974 1.577 7.355 1.00 0.00 H new ATOM 336 N HIS A 27 7.276 2.542 8.407 1.00 0.00 N ATOM 337 CA HIS A 27 6.102 2.484 9.271 1.00 0.00 C ATOM 338 C HIS A 27 4.857 2.112 8.471 1.00 0.00 C ATOM 339 O HIS A 27 4.139 1.173 8.820 1.00 0.00 O ATOM 340 CB HIS A 27 5.890 3.828 9.969 1.00 0.00 C ATOM 341 CG HIS A 27 6.868 4.089 11.073 1.00 0.00 C ATOM 342 ND1 HIS A 27 6.676 5.059 12.034 1.00 0.00 N ATOM 343 CD2 HIS A 27 8.050 3.499 11.367 1.00 0.00 C ATOM 344 CE1 HIS A 27 7.699 5.056 12.870 1.00 0.00 C ATOM 345 NE2 HIS A 27 8.547 4.118 12.488 1.00 0.00 N ATOM 0 H HIS A 27 7.885 3.343 8.576 1.00 0.00 H new ATOM 0 HA HIS A 27 6.273 1.714 10.024 1.00 0.00 H new ATOM 0 HB2 HIS A 27 5.965 4.627 9.232 1.00 0.00 H new ATOM 0 HB3 HIS A 27 4.879 3.862 10.375 1.00 0.00 H new ATOM 0 HD2 HIS A 27 8.516 2.692 10.822 1.00 0.00 H new ATOM 0 HE1 HIS A 27 7.821 5.709 13.721 1.00 0.00 H new ATOM 0 HE2 HIS A 27 9.427 3.890 12.950 1.00 0.00 H new ATOM 353 N LEU A 28 4.606 2.853 7.397 1.00 0.00 N ATOM 354 CA LEU A 28 3.447 2.601 6.548 1.00 0.00 C ATOM 355 C LEU A 28 3.502 1.197 5.953 1.00 0.00 C ATOM 356 O LEU A 28 2.496 0.488 5.917 1.00 0.00 O ATOM 357 CB LEU A 28 3.376 3.639 5.427 1.00 0.00 C ATOM 358 CG LEU A 28 2.368 3.357 4.313 1.00 0.00 C ATOM 359 CD1 LEU A 28 0.945 3.477 4.837 1.00 0.00 C ATOM 360 CD2 LEU A 28 2.588 4.302 3.141 1.00 0.00 C ATOM 0 H LEU A 28 5.189 3.633 7.094 1.00 0.00 H new ATOM 0 HA LEU A 28 2.552 2.679 7.165 1.00 0.00 H new ATOM 0 HB2 LEU A 28 3.137 4.606 5.869 1.00 0.00 H new ATOM 0 HB3 LEU A 28 4.366 3.729 4.979 1.00 0.00 H new ATOM 0 HG LEU A 28 2.520 2.336 3.963 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.242 3.273 4.030 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.792 2.758 5.642 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.780 4.486 5.215 1.00 0.00 H new ATOM 0 HD21 LEU A 28 1.861 4.086 2.358 1.00 0.00 H new ATOM 0 HD22 LEU A 28 2.465 5.332 3.476 1.00 0.00 H new ATOM 0 HD23 LEU A 28 3.596 4.166 2.748 1.00 0.00 H new ATOM 372 N ILE A 29 4.683 0.802 5.491 1.00 0.00 N ATOM 373 CA ILE A 29 4.870 -0.518 4.902 1.00 0.00 C ATOM 374 C ILE A 29 4.571 -1.619 5.914 1.00 0.00 C ATOM 375 O ILE A 29 3.643 -2.406 5.732 1.00 0.00 O ATOM 376 CB ILE A 29 6.304 -0.699 4.371 1.00 0.00 C ATOM 377 CG1 ILE A 29 6.638 0.396 3.356 1.00 0.00 C ATOM 378 CG2 ILE A 29 6.467 -2.076 3.745 1.00 0.00 C ATOM 379 CD1 ILE A 29 6.069 0.137 1.978 1.00 0.00 C ATOM 0 H ILE A 29 5.525 1.377 5.513 1.00 0.00 H new ATOM 0 HA ILE A 29 4.171 -0.594 4.069 1.00 0.00 H new ATOM 0 HB ILE A 29 6.998 -0.617 5.207 1.00 0.00 H new ATOM 0 HG12 ILE A 29 6.258 1.349 3.724 1.00 0.00 H new ATOM 0 HG13 ILE A 29 7.721 0.492 3.281 1.00 0.00 H new ATOM 0 HG21 ILE A 29 7.486 -2.189 3.374 1.00 0.00 H new ATOM 0 HG22 ILE A 29 6.266 -2.842 4.494 1.00 0.00 H new ATOM 0 HG23 ILE A 29 5.766 -2.185 2.918 1.00 0.00 H new ATOM 0 HD11 ILE A 29 6.345 0.954 1.311 1.00 0.00 H new ATOM 0 HD12 ILE A 29 6.468 -0.800 1.590 1.00 0.00 H new ATOM 0 HD13 ILE A 29 4.983 0.070 2.039 1.00 0.00 H new ATOM 391 N GLU A 30 5.364 -1.666 6.980 1.00 0.00 N ATOM 392 CA GLU A 30 5.183 -2.670 8.022 1.00 0.00 C ATOM 393 C GLU A 30 3.704 -2.847 8.356 1.00 0.00 C ATOM 394 O GLU A 30 3.238 -3.964 8.585 1.00 0.00 O ATOM 395 CB GLU A 30 5.957 -2.276 9.281 1.00 0.00 C ATOM 396 CG GLU A 30 5.570 -3.081 10.510 1.00 0.00 C ATOM 397 CD GLU A 30 6.631 -3.039 11.593 1.00 0.00 C ATOM 398 OE1 GLU A 30 7.347 -2.020 11.682 1.00 0.00 O ATOM 399 OE2 GLU A 30 6.745 -4.024 12.351 1.00 0.00 O ATOM 0 H GLU A 30 6.137 -1.021 7.145 1.00 0.00 H new ATOM 0 HA GLU A 30 5.570 -3.618 7.648 1.00 0.00 H new ATOM 0 HB2 GLU A 30 7.024 -2.402 9.096 1.00 0.00 H new ATOM 0 HB3 GLU A 30 5.791 -1.218 9.483 1.00 0.00 H new ATOM 0 HG2 GLU A 30 4.632 -2.697 10.911 1.00 0.00 H new ATOM 0 HG3 GLU A 30 5.393 -4.117 10.220 1.00 0.00 H new ATOM 406 N HIS A 31 2.972 -1.738 8.382 1.00 0.00 N ATOM 407 CA HIS A 31 1.546 -1.770 8.688 1.00 0.00 C ATOM 408 C HIS A 31 0.786 -2.586 7.647 1.00 0.00 C ATOM 409 O HIS A 31 0.088 -3.545 7.983 1.00 0.00 O ATOM 410 CB HIS A 31 0.984 -0.350 8.749 1.00 0.00 C ATOM 411 CG HIS A 31 -0.512 -0.297 8.742 1.00 0.00 C ATOM 412 ND1 HIS A 31 -1.289 -0.824 9.753 1.00 0.00 N ATOM 413 CD2 HIS A 31 -1.376 0.227 7.841 1.00 0.00 C ATOM 414 CE1 HIS A 31 -2.565 -0.628 9.472 1.00 0.00 C ATOM 415 NE2 HIS A 31 -2.645 0.007 8.317 1.00 0.00 N ATOM 0 H HIS A 31 3.342 -0.806 8.195 1.00 0.00 H new ATOM 0 HA HIS A 31 1.419 -2.245 9.661 1.00 0.00 H new ATOM 0 HB2 HIS A 31 1.352 0.139 9.651 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.363 0.219 7.900 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -1.115 0.725 6.919 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -3.401 -0.935 10.083 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -3.509 0.288 7.854 1.00 0.00 H new ATOM 423 N LEU A 32 0.924 -2.201 6.383 1.00 0.00 N ATOM 424 CA LEU A 32 0.249 -2.896 5.293 1.00 0.00 C ATOM 425 C LEU A 32 0.336 -4.408 5.476 1.00 0.00 C ATOM 426 O LEU A 32 -0.546 -5.149 5.040 1.00 0.00 O ATOM 427 CB LEU A 32 0.864 -2.498 3.950 1.00 0.00 C ATOM 428 CG LEU A 32 0.553 -1.081 3.464 1.00 0.00 C ATOM 429 CD1 LEU A 32 1.621 -0.605 2.492 1.00 0.00 C ATOM 430 CD2 LEU A 32 -0.823 -1.029 2.816 1.00 0.00 C ATOM 0 H LEU A 32 1.498 -1.411 6.088 1.00 0.00 H new ATOM 0 HA LEU A 32 -0.802 -2.606 5.305 1.00 0.00 H new ATOM 0 HB2 LEU A 32 1.946 -2.607 4.022 1.00 0.00 H new ATOM 0 HB3 LEU A 32 0.522 -3.204 3.193 1.00 0.00 H new ATOM 0 HG LEU A 32 0.551 -0.414 4.326 1.00 0.00 H new ATOM 0 HD11 LEU A 32 1.384 0.405 2.157 1.00 0.00 H new ATOM 0 HD12 LEU A 32 2.591 -0.604 2.989 1.00 0.00 H new ATOM 0 HD13 LEU A 32 1.655 -1.274 1.632 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -1.027 -0.014 2.476 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -0.850 -1.709 1.964 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -1.579 -1.327 3.543 1.00 0.00 H new ATOM 442 N LYS A 33 1.403 -4.861 6.124 1.00 0.00 N ATOM 443 CA LYS A 33 1.605 -6.284 6.369 1.00 0.00 C ATOM 444 C LYS A 33 0.357 -6.913 6.980 1.00 0.00 C ATOM 445 O LYS A 33 -0.114 -7.954 6.521 1.00 0.00 O ATOM 446 CB LYS A 33 2.803 -6.499 7.296 1.00 0.00 C ATOM 447 CG LYS A 33 4.089 -5.874 6.782 1.00 0.00 C ATOM 448 CD LYS A 33 4.525 -6.496 5.467 1.00 0.00 C ATOM 449 CE LYS A 33 3.930 -5.760 4.277 1.00 0.00 C ATOM 450 NZ LYS A 33 3.754 -6.657 3.101 1.00 0.00 N ATOM 0 H LYS A 33 2.143 -4.262 6.490 1.00 0.00 H new ATOM 0 HA LYS A 33 1.803 -6.767 5.412 1.00 0.00 H new ATOM 0 HB2 LYS A 33 2.573 -6.082 8.276 1.00 0.00 H new ATOM 0 HB3 LYS A 33 2.958 -7.569 7.433 1.00 0.00 H new ATOM 0 HG2 LYS A 33 3.945 -4.802 6.648 1.00 0.00 H new ATOM 0 HG3 LYS A 33 4.877 -6.000 7.524 1.00 0.00 H new ATOM 0 HD2 LYS A 33 5.613 -6.480 5.399 1.00 0.00 H new ATOM 0 HD3 LYS A 33 4.219 -7.542 5.439 1.00 0.00 H new ATOM 0 HE2 LYS A 33 2.966 -5.336 4.558 1.00 0.00 H new ATOM 0 HE3 LYS A 33 4.578 -4.927 4.004 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 3.346 -6.118 2.311 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 4.677 -7.042 2.817 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 3.116 -7.438 3.353 1.00 0.00 H new ATOM 464 N ARG A 34 -0.175 -6.274 8.017 1.00 0.00 N ATOM 465 CA ARG A 34 -1.369 -6.771 8.690 1.00 0.00 C ATOM 466 C ARG A 34 -2.443 -7.159 7.678 1.00 0.00 C ATOM 467 O ARG A 34 -2.852 -8.318 7.604 1.00 0.00 O ATOM 468 CB ARG A 34 -1.917 -5.713 9.650 1.00 0.00 C ATOM 469 CG ARG A 34 -1.042 -5.489 10.873 1.00 0.00 C ATOM 470 CD ARG A 34 -1.264 -6.568 11.921 1.00 0.00 C ATOM 471 NE ARG A 34 -0.466 -7.762 11.656 1.00 0.00 N ATOM 472 CZ ARG A 34 -0.611 -8.905 12.317 1.00 0.00 C ATOM 473 NH1 ARG A 34 -1.519 -9.008 13.277 1.00 0.00 N ATOM 474 NH2 ARG A 34 0.153 -9.947 12.017 1.00 0.00 N ATOM 0 H ARG A 34 0.202 -5.411 8.409 1.00 0.00 H new ATOM 0 HA ARG A 34 -1.092 -7.659 9.258 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -2.026 -4.770 9.114 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -2.913 -6.012 9.976 1.00 0.00 H new ATOM 0 HG2 ARG A 34 0.006 -5.480 10.575 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -1.260 -4.512 11.304 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -1.011 -6.174 12.905 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -2.320 -6.836 11.947 1.00 0.00 H new ATOM 0 HE ARG A 34 0.242 -7.716 10.923 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -2.108 -8.209 13.510 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -1.629 -9.887 13.783 1.00 0.00 H new ATOM 0 HH21 ARG A 34 0.852 -9.871 11.278 1.00 0.00 H new ATOM 0 HH22 ARG A 34 0.041 -10.824 12.525 1.00 0.00 H new ATOM 488 N HIS A 35 -2.895 -6.181 6.899 1.00 0.00 N ATOM 489 CA HIS A 35 -3.922 -6.421 5.890 1.00 0.00 C ATOM 490 C HIS A 35 -3.609 -7.678 5.085 1.00 0.00 C ATOM 491 O HIS A 35 -4.506 -8.304 4.518 1.00 0.00 O ATOM 492 CB HIS A 35 -4.037 -5.217 4.954 1.00 0.00 C ATOM 493 CG HIS A 35 -4.168 -3.910 5.673 1.00 0.00 C ATOM 494 ND1 HIS A 35 -4.897 -3.758 6.833 1.00 0.00 N ATOM 495 CD2 HIS A 35 -3.655 -2.689 5.391 1.00 0.00 C ATOM 496 CE1 HIS A 35 -4.829 -2.501 7.233 1.00 0.00 C ATOM 497 NE2 HIS A 35 -4.081 -1.831 6.375 1.00 0.00 N ATOM 0 H HIS A 35 -2.567 -5.216 6.947 1.00 0.00 H new ATOM 0 HA HIS A 35 -4.873 -6.566 6.402 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -3.158 -5.182 4.311 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -4.902 -5.353 4.305 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -5.409 -4.501 7.309 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -3.028 -2.437 4.549 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -5.304 -2.091 8.112 1.00 0.00 H new