USER MOD reduce.3.24.130724 H: found=0, std=0, add=173, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 170 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 -173:sc= -0.905 USER MOD Set 1.2: A 18 CYS SG : rot -115:sc= 0.18 USER MOD Set 1.3: A 31 HIS : no HE2:sc= 0.68 K(o=-4.1,f=-7.3) USER MOD Set 1.4: A 35 HIS : no HE2:sc= -4.03! C(o=-4.1!,f=-6.5!) USER MOD Set 2.1: A 14 THR OG1 : rot -90:sc= 0.104 USER MOD Set 2.2: A 21 ASN : amide:sc= -0.366 K(o=-0.26,f=-4.8!) USER MOD Single : A 20 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0226) USER MOD Single : A 23 CYS SG : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN :FLIP amide:sc= 0 F(o=-1.5,f=0) USER MOD ----------------------------------------------------------------- ATOM 149 N THR A 14 -4.334 -5.809 0.729 1.00 0.00 N ATOM 150 CA THR A 14 -3.376 -6.031 1.805 1.00 0.00 C ATOM 151 C THR A 14 -2.009 -5.457 1.450 1.00 0.00 C ATOM 152 O THR A 14 -1.562 -5.552 0.306 1.00 0.00 O ATOM 153 CB THR A 14 -3.224 -7.531 2.121 1.00 0.00 C ATOM 154 OG1 THR A 14 -4.483 -8.076 2.528 1.00 0.00 O ATOM 155 CG2 THR A 14 -2.192 -7.751 3.217 1.00 0.00 C ATOM 0 HA THR A 14 -3.765 -5.519 2.686 1.00 0.00 H new ATOM 0 HB THR A 14 -2.885 -8.038 1.217 1.00 0.00 H new ATOM 0 HG1 THR A 14 -4.576 -7.994 3.500 1.00 0.00 H new ATOM 0 HG21 THR A 14 -2.102 -8.818 3.423 1.00 0.00 H new ATOM 0 HG22 THR A 14 -1.227 -7.361 2.892 1.00 0.00 H new ATOM 0 HG23 THR A 14 -2.506 -7.232 4.122 1.00 0.00 H new ATOM 163 N CYS A 15 -1.348 -4.861 2.437 1.00 0.00 N ATOM 164 CA CYS A 15 -0.031 -4.271 2.230 1.00 0.00 C ATOM 165 C CYS A 15 1.056 -5.341 2.268 1.00 0.00 C ATOM 166 O CYS A 15 1.271 -5.985 3.295 1.00 0.00 O ATOM 167 CB CYS A 15 0.247 -3.207 3.293 1.00 0.00 C ATOM 168 SG CYS A 15 1.766 -2.244 3.002 1.00 0.00 S ATOM 0 H CYS A 15 -1.704 -4.774 3.389 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.021 -3.802 1.246 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.601 -2.523 3.338 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.318 -3.691 4.267 1.00 0.00 H new ATOM 0 HG CYS A 15 1.998 -1.479 4.027 1.00 0.00 H new ATOM 173 N ASP A 16 1.738 -5.523 1.143 1.00 0.00 N ATOM 174 CA ASP A 16 2.804 -6.514 1.047 1.00 0.00 C ATOM 175 C ASP A 16 4.059 -6.033 1.771 1.00 0.00 C ATOM 176 O ASP A 16 4.964 -6.819 2.051 1.00 0.00 O ATOM 177 CB ASP A 16 3.127 -6.807 -0.419 1.00 0.00 C ATOM 178 CG ASP A 16 2.286 -7.937 -0.981 1.00 0.00 C ATOM 179 OD1 ASP A 16 1.044 -7.857 -0.885 1.00 0.00 O ATOM 180 OD2 ASP A 16 2.871 -8.900 -1.519 1.00 0.00 O ATOM 0 H ASP A 16 1.572 -4.998 0.285 1.00 0.00 H new ATOM 0 HA ASP A 16 2.459 -7.431 1.525 1.00 0.00 H new ATOM 0 HB2 ASP A 16 2.964 -5.907 -1.011 1.00 0.00 H new ATOM 0 HB3 ASP A 16 4.183 -7.062 -0.512 1.00 0.00 H new ATOM 185 N GLU A 17 4.105 -4.738 2.068 1.00 0.00 N ATOM 186 CA GLU A 17 5.250 -4.154 2.757 1.00 0.00 C ATOM 187 C GLU A 17 5.326 -4.645 4.200 1.00 0.00 C ATOM 188 O GLU A 17 6.393 -5.024 4.683 1.00 0.00 O ATOM 189 CB GLU A 17 5.164 -2.626 2.731 1.00 0.00 C ATOM 190 CG GLU A 17 4.920 -2.054 1.344 1.00 0.00 C ATOM 191 CD GLU A 17 6.130 -2.179 0.440 1.00 0.00 C ATOM 192 OE1 GLU A 17 7.214 -1.698 0.832 1.00 0.00 O ATOM 193 OE2 GLU A 17 5.995 -2.758 -0.658 1.00 0.00 O ATOM 0 H GLU A 17 3.364 -4.074 1.843 1.00 0.00 H new ATOM 0 HA GLU A 17 6.154 -4.469 2.236 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.361 -2.304 3.394 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.091 -2.211 3.128 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.075 -2.568 0.887 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.644 -1.003 1.432 1.00 0.00 H new ATOM 200 N CYS A 18 4.186 -4.635 4.883 1.00 0.00 N ATOM 201 CA CYS A 18 4.121 -5.078 6.270 1.00 0.00 C ATOM 202 C CYS A 18 3.112 -6.212 6.432 1.00 0.00 C ATOM 203 O CYS A 18 3.329 -7.143 7.206 1.00 0.00 O ATOM 204 CB CYS A 18 3.743 -3.910 7.183 1.00 0.00 C ATOM 205 SG CYS A 18 2.106 -3.191 6.832 1.00 0.00 S ATOM 0 H CYS A 18 3.294 -4.325 4.498 1.00 0.00 H new ATOM 0 HA CYS A 18 5.106 -5.448 6.554 1.00 0.00 H new ATOM 0 HB2 CYS A 18 3.764 -4.251 8.218 1.00 0.00 H new ATOM 0 HB3 CYS A 18 4.498 -3.130 7.089 1.00 0.00 H new ATOM 0 HG CYS A 18 2.249 -1.964 6.427 1.00 0.00 H new ATOM 210 N GLY A 19 2.009 -6.125 5.696 1.00 0.00 N ATOM 211 CA GLY A 19 0.983 -7.149 5.773 1.00 0.00 C ATOM 212 C GLY A 19 -0.328 -6.617 6.315 1.00 0.00 C ATOM 213 O GLY A 19 -1.189 -7.386 6.744 1.00 0.00 O ATOM 0 H GLY A 19 1.807 -5.364 5.048 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.818 -7.569 4.781 1.00 0.00 H new ATOM 0 HA3 GLY A 19 1.333 -7.962 6.410 1.00 0.00 H new ATOM 217 N LYS A 20 -0.482 -5.298 6.299 1.00 0.00 N ATOM 218 CA LYS A 20 -1.697 -4.662 6.793 1.00 0.00 C ATOM 219 C LYS A 20 -2.878 -4.957 5.874 1.00 0.00 C ATOM 220 O LYS A 20 -2.699 -5.407 4.743 1.00 0.00 O ATOM 221 CB LYS A 20 -1.495 -3.150 6.911 1.00 0.00 C ATOM 222 CG LYS A 20 -0.899 -2.718 8.240 1.00 0.00 C ATOM 223 CD LYS A 20 -1.978 -2.472 9.281 1.00 0.00 C ATOM 224 CE LYS A 20 -1.460 -1.618 10.429 1.00 0.00 C ATOM 225 NZ LYS A 20 -1.365 -0.181 10.052 1.00 0.00 N ATOM 0 H LYS A 20 0.221 -4.647 5.949 1.00 0.00 H new ATOM 0 HA LYS A 20 -1.915 -5.071 7.779 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.843 -2.815 6.104 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.455 -2.652 6.774 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.214 -3.486 8.599 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -0.314 -1.809 8.099 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -2.830 -1.978 8.814 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -2.336 -3.426 9.668 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -2.122 -1.725 11.289 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.478 -1.979 10.736 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -1.140 0.385 10.895 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -0.616 -0.057 9.341 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -2.273 0.135 9.656 1.00 0.00 H new ATOM 239 N ASN A 21 -4.085 -4.700 6.367 1.00 0.00 N ATOM 240 CA ASN A 21 -5.296 -4.938 5.589 1.00 0.00 C ATOM 241 C ASN A 21 -6.130 -3.666 5.479 1.00 0.00 C ATOM 242 O ASN A 21 -6.295 -2.932 6.455 1.00 0.00 O ATOM 243 CB ASN A 21 -6.126 -6.053 6.227 1.00 0.00 C ATOM 244 CG ASN A 21 -5.490 -7.419 6.055 1.00 0.00 C ATOM 245 OD1 ASN A 21 -4.328 -7.529 5.662 1.00 0.00 O ATOM 246 ND2 ASN A 21 -6.250 -8.467 6.350 1.00 0.00 N ATOM 0 H ASN A 21 -4.251 -4.327 7.302 1.00 0.00 H new ATOM 0 HA ASN A 21 -5.000 -5.244 4.586 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -6.252 -5.845 7.290 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -7.122 -6.060 5.783 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -5.876 -9.411 6.254 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -7.208 -8.328 6.672 1.00 0.00 H new ATOM 253 N PHE A 22 -6.656 -3.410 4.286 1.00 0.00 N ATOM 254 CA PHE A 22 -7.473 -2.226 4.048 1.00 0.00 C ATOM 255 C PHE A 22 -8.630 -2.545 3.104 1.00 0.00 C ATOM 256 O PHE A 22 -8.423 -2.815 1.921 1.00 0.00 O ATOM 257 CB PHE A 22 -6.619 -1.099 3.464 1.00 0.00 C ATOM 258 CG PHE A 22 -5.382 -0.809 4.264 1.00 0.00 C ATOM 259 CD1 PHE A 22 -4.209 -1.508 4.029 1.00 0.00 C ATOM 260 CD2 PHE A 22 -5.391 0.164 5.251 1.00 0.00 C ATOM 261 CE1 PHE A 22 -3.069 -1.243 4.764 1.00 0.00 C ATOM 262 CE2 PHE A 22 -4.254 0.433 5.989 1.00 0.00 C ATOM 263 CZ PHE A 22 -3.091 -0.270 5.745 1.00 0.00 C ATOM 0 H PHE A 22 -6.531 -4.007 3.468 1.00 0.00 H new ATOM 0 HA PHE A 22 -7.885 -1.901 5.003 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -6.331 -1.362 2.446 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -7.222 -0.193 3.400 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -4.185 -2.269 3.263 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -6.297 0.718 5.446 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -2.161 -1.796 4.572 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -4.275 1.193 6.756 1.00 0.00 H new ATOM 0 HZ PHE A 22 -2.201 -0.060 6.319 1.00 0.00 H new ATOM 273 N CYS A 23 -9.846 -2.511 3.637 1.00 0.00 N ATOM 274 CA CYS A 23 -11.036 -2.797 2.844 1.00 0.00 C ATOM 275 C CYS A 23 -10.997 -2.049 1.515 1.00 0.00 C ATOM 276 O CYS A 23 -11.276 -2.620 0.461 1.00 0.00 O ATOM 277 CB CYS A 23 -12.297 -2.415 3.621 1.00 0.00 C ATOM 278 SG CYS A 23 -13.838 -2.929 2.827 1.00 0.00 S ATOM 0 H CYS A 23 -10.034 -2.288 4.615 1.00 0.00 H new ATOM 0 HA CYS A 23 -11.056 -3.867 2.638 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -12.247 -2.860 4.615 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -12.314 -1.334 3.756 1.00 0.00 H new ATOM 0 HG CYS A 23 -14.847 -2.563 3.560 1.00 0.00 H new ATOM 284 N TYR A 24 -10.651 -0.767 1.574 1.00 0.00 N ATOM 285 CA TYR A 24 -10.579 0.061 0.376 1.00 0.00 C ATOM 286 C TYR A 24 -9.131 0.379 0.020 1.00 0.00 C ATOM 287 O TYR A 24 -8.369 0.873 0.852 1.00 0.00 O ATOM 288 CB TYR A 24 -11.363 1.358 0.580 1.00 0.00 C ATOM 289 CG TYR A 24 -11.393 1.828 2.017 1.00 0.00 C ATOM 290 CD1 TYR A 24 -12.155 1.165 2.970 1.00 0.00 C ATOM 291 CD2 TYR A 24 -10.657 2.936 2.421 1.00 0.00 C ATOM 292 CE1 TYR A 24 -12.185 1.591 4.284 1.00 0.00 C ATOM 293 CE2 TYR A 24 -10.681 3.369 3.733 1.00 0.00 C ATOM 294 CZ TYR A 24 -11.446 2.693 4.661 1.00 0.00 C ATOM 295 OH TYR A 24 -11.473 3.120 5.968 1.00 0.00 O ATOM 0 H TYR A 24 -10.416 -0.279 2.439 1.00 0.00 H new ATOM 0 HA TYR A 24 -11.022 -0.498 -0.449 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -10.924 2.140 -0.040 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -12.386 1.213 0.233 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -12.734 0.301 2.679 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -10.056 3.467 1.697 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -12.784 1.064 5.012 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -10.104 4.232 4.030 1.00 0.00 H new ATOM 0 HH TYR A 24 -10.898 3.907 6.067 1.00 0.00 H new ATOM 305 N ILE A 25 -8.757 0.094 -1.223 1.00 0.00 N ATOM 306 CA ILE A 25 -7.401 0.351 -1.691 1.00 0.00 C ATOM 307 C ILE A 25 -6.954 1.764 -1.332 1.00 0.00 C ATOM 308 O ILE A 25 -5.830 1.974 -0.876 1.00 0.00 O ATOM 309 CB ILE A 25 -7.286 0.161 -3.215 1.00 0.00 C ATOM 310 CG1 ILE A 25 -5.816 0.126 -3.637 1.00 0.00 C ATOM 311 CG2 ILE A 25 -8.026 1.271 -3.945 1.00 0.00 C ATOM 312 CD1 ILE A 25 -5.095 -1.134 -3.212 1.00 0.00 C ATOM 0 H ILE A 25 -9.375 -0.315 -1.924 1.00 0.00 H new ATOM 0 HA ILE A 25 -6.753 -0.370 -1.193 1.00 0.00 H new ATOM 0 HB ILE A 25 -7.744 -0.791 -3.483 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -5.755 0.222 -4.721 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -5.304 0.989 -3.212 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -7.935 1.122 -5.021 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -9.079 1.253 -3.664 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -7.595 2.235 -3.674 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -4.058 -1.090 -3.545 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -5.124 -1.221 -2.126 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -5.583 -2.000 -3.659 1.00 0.00 H new ATOM 324 N SER A 26 -7.843 2.731 -1.537 1.00 0.00 N ATOM 325 CA SER A 26 -7.540 4.125 -1.237 1.00 0.00 C ATOM 326 C SER A 26 -6.839 4.249 0.112 1.00 0.00 C ATOM 327 O SER A 26 -5.849 4.968 0.245 1.00 0.00 O ATOM 328 CB SER A 26 -8.823 4.959 -1.236 1.00 0.00 C ATOM 329 OG SER A 26 -9.385 5.031 -2.535 1.00 0.00 O ATOM 0 H SER A 26 -8.779 2.574 -1.910 1.00 0.00 H new ATOM 0 HA SER A 26 -6.871 4.501 -2.011 1.00 0.00 H new ATOM 0 HB2 SER A 26 -9.545 4.520 -0.548 1.00 0.00 H new ATOM 0 HB3 SER A 26 -8.607 5.964 -0.873 1.00 0.00 H new ATOM 0 HG SER A 26 -10.205 5.568 -2.508 1.00 0.00 H new ATOM 335 N ALA A 27 -7.360 3.544 1.111 1.00 0.00 N ATOM 336 CA ALA A 27 -6.783 3.573 2.449 1.00 0.00 C ATOM 337 C ALA A 27 -5.352 3.046 2.442 1.00 0.00 C ATOM 338 O ALA A 27 -4.443 3.683 2.977 1.00 0.00 O ATOM 339 CB ALA A 27 -7.641 2.764 3.411 1.00 0.00 C ATOM 0 H ALA A 27 -8.181 2.946 1.019 1.00 0.00 H new ATOM 0 HA ALA A 27 -6.758 4.610 2.785 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -7.198 2.794 4.407 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -8.645 3.187 3.447 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -7.695 1.730 3.069 1.00 0.00 H new ATOM 345 N LEU A 28 -5.158 1.881 1.834 1.00 0.00 N ATOM 346 CA LEU A 28 -3.837 1.268 1.758 1.00 0.00 C ATOM 347 C LEU A 28 -2.805 2.262 1.236 1.00 0.00 C ATOM 348 O LEU A 28 -1.704 2.371 1.776 1.00 0.00 O ATOM 349 CB LEU A 28 -3.876 0.034 0.855 1.00 0.00 C ATOM 350 CG LEU A 28 -2.560 -0.342 0.175 1.00 0.00 C ATOM 351 CD1 LEU A 28 -1.561 -0.863 1.197 1.00 0.00 C ATOM 352 CD2 LEU A 28 -2.799 -1.377 -0.915 1.00 0.00 C ATOM 0 H LEU A 28 -5.899 1.342 1.386 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.546 0.965 2.764 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.210 -0.816 1.450 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.627 0.198 0.082 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.143 0.553 -0.287 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.630 -1.126 0.695 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.366 -0.091 1.942 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.970 -1.746 1.688 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -1.851 -1.633 -1.388 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.239 -2.273 -0.476 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.479 -0.968 -1.662 1.00 0.00 H new ATOM 364 N ARG A 29 -3.169 2.987 0.183 1.00 0.00 N ATOM 365 CA ARG A 29 -2.275 3.973 -0.412 1.00 0.00 C ATOM 366 C ARG A 29 -1.816 4.989 0.630 1.00 0.00 C ATOM 367 O ARG A 29 -0.655 5.401 0.640 1.00 0.00 O ATOM 368 CB ARG A 29 -2.971 4.692 -1.569 1.00 0.00 C ATOM 369 CG ARG A 29 -3.561 3.749 -2.605 1.00 0.00 C ATOM 370 CD ARG A 29 -2.488 3.193 -3.528 1.00 0.00 C ATOM 371 NE ARG A 29 -1.766 4.251 -4.228 1.00 0.00 N ATOM 372 CZ ARG A 29 -0.563 4.088 -4.767 1.00 0.00 C ATOM 373 NH1 ARG A 29 0.049 2.914 -4.688 1.00 0.00 N ATOM 374 NH2 ARG A 29 0.030 5.099 -5.389 1.00 0.00 N ATOM 0 H ARG A 29 -4.077 2.910 -0.276 1.00 0.00 H new ATOM 0 HA ARG A 29 -1.399 3.449 -0.794 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -3.766 5.322 -1.169 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -2.256 5.353 -2.058 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -4.071 2.927 -2.102 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -4.311 4.277 -3.194 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -1.784 2.597 -2.947 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -2.947 2.525 -4.256 1.00 0.00 H new ATOM 0 HE ARG A 29 -2.210 5.166 -4.308 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -0.404 2.134 -4.213 1.00 0.00 H new ATOM 0 HH12 ARG A 29 0.973 2.791 -5.103 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -0.438 6.003 -5.454 1.00 0.00 H new ATOM 0 HH22 ARG A 29 0.954 4.972 -5.802 1.00 0.00 H new ATOM 388 N ILE A 30 -2.734 5.389 1.503 1.00 0.00 N ATOM 389 CA ILE A 30 -2.423 6.356 2.548 1.00 0.00 C ATOM 390 C ILE A 30 -1.418 5.785 3.544 1.00 0.00 C ATOM 391 O ILE A 30 -0.552 6.501 4.048 1.00 0.00 O ATOM 392 CB ILE A 30 -3.690 6.791 3.308 1.00 0.00 C ATOM 393 CG1 ILE A 30 -4.671 7.478 2.356 1.00 0.00 C ATOM 394 CG2 ILE A 30 -3.326 7.715 4.460 1.00 0.00 C ATOM 395 CD1 ILE A 30 -6.083 7.552 2.892 1.00 0.00 C ATOM 0 H ILE A 30 -3.699 5.058 1.507 1.00 0.00 H new ATOM 0 HA ILE A 30 -1.989 7.225 2.054 1.00 0.00 H new ATOM 0 HB ILE A 30 -4.172 5.904 3.719 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -4.317 8.488 2.149 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -4.679 6.942 1.407 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -4.232 8.014 4.987 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -2.661 7.194 5.148 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -2.824 8.601 4.071 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -6.723 8.051 2.164 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -6.457 6.544 3.073 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -6.089 8.114 3.826 1.00 0.00 H new ATOM 407 N HIS A 31 -1.538 4.491 3.821 1.00 0.00 N ATOM 408 CA HIS A 31 -0.638 3.823 4.755 1.00 0.00 C ATOM 409 C HIS A 31 0.747 3.643 4.141 1.00 0.00 C ATOM 410 O HIS A 31 1.758 3.955 4.768 1.00 0.00 O ATOM 411 CB HIS A 31 -1.209 2.463 5.161 1.00 0.00 C ATOM 412 CG HIS A 31 -0.163 1.475 5.576 1.00 0.00 C ATOM 413 ND1 HIS A 31 0.460 1.509 6.806 1.00 0.00 N ATOM 414 CD2 HIS A 31 0.368 0.418 4.917 1.00 0.00 C ATOM 415 CE1 HIS A 31 1.330 0.518 6.884 1.00 0.00 C ATOM 416 NE2 HIS A 31 1.293 -0.159 5.751 1.00 0.00 N ATOM 0 H HIS A 31 -2.249 3.884 3.413 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.544 4.450 5.642 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.911 2.603 5.983 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.775 2.051 4.325 1.00 0.00 H new ATOM 0 HD1 HIS A 31 0.277 2.193 7.541 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.111 0.090 3.921 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.964 0.299 7.731 1.00 0.00 H new ATOM 424 N GLN A 32 0.783 3.138 2.912 1.00 0.00 N ATOM 425 CA GLN A 32 2.044 2.917 2.215 1.00 0.00 C ATOM 426 C GLN A 32 3.003 4.081 2.439 1.00 0.00 C ATOM 427 O GLN A 32 4.214 3.890 2.543 1.00 0.00 O ATOM 428 CB GLN A 32 1.797 2.726 0.717 1.00 0.00 C ATOM 429 CG GLN A 32 1.164 1.387 0.371 1.00 0.00 C ATOM 430 CD GLN A 32 1.320 1.030 -1.094 1.00 0.00 C ATOM 431 OE1 GLN A 32 0.558 1.700 -1.951 1.00 0.00 O flip ATOM 432 NE2 GLN A 32 2.116 0.162 -1.452 1.00 0.00 N flip ATOM 0 H GLN A 32 -0.046 2.875 2.379 1.00 0.00 H new ATOM 0 HA GLN A 32 2.499 2.013 2.620 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.151 3.527 0.359 1.00 0.00 H new ATOM 0 HB3 GLN A 32 2.744 2.819 0.186 1.00 0.00 H new ATOM 0 HG2 GLN A 32 1.617 0.606 0.982 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.104 1.414 0.624 1.00 0.00 H new ATOM 0 HE21 GLN A 32 2.682 -0.328 -0.759 1.00 0.00 H new ATOM 0 HE22 GLN A 32 2.210 -0.067 -2.441 1.00 0.00 H new ATOM 441 N ARG A 33 2.452 5.289 2.512 1.00 0.00 N ATOM 442 CA ARG A 33 3.258 6.485 2.723 1.00 0.00 C ATOM 443 C ARG A 33 4.305 6.251 3.808 1.00 0.00 C ATOM 444 O ARG A 33 5.461 6.651 3.667 1.00 0.00 O ATOM 445 CB ARG A 33 2.366 7.666 3.107 1.00 0.00 C ATOM 446 CG ARG A 33 1.387 8.070 2.016 1.00 0.00 C ATOM 447 CD ARG A 33 0.512 9.233 2.456 1.00 0.00 C ATOM 448 NE ARG A 33 -0.308 9.745 1.361 1.00 0.00 N ATOM 449 CZ ARG A 33 0.167 10.501 0.378 1.00 0.00 C ATOM 450 NH1 ARG A 33 1.452 10.830 0.352 1.00 0.00 N ATOM 451 NH2 ARG A 33 -0.642 10.928 -0.583 1.00 0.00 N ATOM 0 H ARG A 33 1.451 5.465 2.428 1.00 0.00 H new ATOM 0 HA ARG A 33 3.772 6.715 1.790 1.00 0.00 H new ATOM 0 HB2 ARG A 33 1.808 7.411 4.008 1.00 0.00 H new ATOM 0 HB3 ARG A 33 2.996 8.521 3.353 1.00 0.00 H new ATOM 0 HG2 ARG A 33 1.937 8.347 1.116 1.00 0.00 H new ATOM 0 HG3 ARG A 33 0.758 7.218 1.756 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -0.134 8.912 3.273 1.00 0.00 H new ATOM 0 HD3 ARG A 33 1.141 10.034 2.843 1.00 0.00 H new ATOM 0 HE ARG A 33 -1.300 9.509 1.351 1.00 0.00 H new ATOM 0 HH11 ARG A 33 2.077 10.502 1.088 1.00 0.00 H new ATOM 0 HH12 ARG A 33 1.815 11.411 -0.404 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -1.630 10.676 -0.567 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -0.276 11.509 -1.337 1.00 0.00 H new ATOM 465 N VAL A 34 3.892 5.600 4.891 1.00 0.00 N ATOM 466 CA VAL A 34 4.794 5.311 6.000 1.00 0.00 C ATOM 467 C VAL A 34 6.006 4.515 5.530 1.00 0.00 C ATOM 468 O VAL A 34 7.119 4.712 6.018 1.00 0.00 O ATOM 469 CB VAL A 34 4.079 4.526 7.115 1.00 0.00 C ATOM 470 CG1 VAL A 34 2.730 5.155 7.430 1.00 0.00 C ATOM 471 CG2 VAL A 34 3.916 3.066 6.718 1.00 0.00 C ATOM 0 H VAL A 34 2.939 5.263 5.024 1.00 0.00 H new ATOM 0 HA VAL A 34 5.125 6.271 6.397 1.00 0.00 H new ATOM 0 HB VAL A 34 4.692 4.568 8.015 1.00 0.00 H new ATOM 0 HG11 VAL A 34 2.239 4.587 8.220 1.00 0.00 H new ATOM 0 HG12 VAL A 34 2.876 6.184 7.760 1.00 0.00 H new ATOM 0 HG13 VAL A 34 2.107 5.146 6.536 1.00 0.00 H new ATOM 0 HG21 VAL A 34 3.409 2.526 7.518 1.00 0.00 H new ATOM 0 HG22 VAL A 34 3.325 3.001 5.805 1.00 0.00 H new ATOM 0 HG23 VAL A 34 4.897 2.624 6.547 1.00 0.00 H new ATOM 481 N HIS A 35 5.783 3.614 4.578 1.00 0.00 N ATOM 482 CA HIS A 35 6.858 2.787 4.041 1.00 0.00 C ATOM 483 C HIS A 35 7.801 3.618 3.176 1.00 0.00 C ATOM 484 O HIS A 35 9.006 3.369 3.140 1.00 0.00 O ATOM 485 CB HIS A 35 6.280 1.632 3.222 1.00 0.00 C ATOM 486 CG HIS A 35 5.665 0.554 4.058 1.00 0.00 C ATOM 487 ND1 HIS A 35 6.409 -0.366 4.767 1.00 0.00 N ATOM 488 CD2 HIS A 35 4.368 0.251 4.299 1.00 0.00 C ATOM 489 CE1 HIS A 35 5.596 -1.188 5.406 1.00 0.00 C ATOM 490 NE2 HIS A 35 4.352 -0.835 5.139 1.00 0.00 N ATOM 0 H HIS A 35 4.868 3.438 4.163 1.00 0.00 H new ATOM 0 HA HIS A 35 7.425 2.381 4.879 1.00 0.00 H new ATOM 0 HB2 HIS A 35 5.527 2.024 2.538 1.00 0.00 H new ATOM 0 HB3 HIS A 35 7.072 1.199 2.611 1.00 0.00 H new ATOM 0 HD1 HIS A 35 7.428 -0.405 4.794 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.506 0.768 3.904 1.00 0.00 H new ATOM 0 HE1 HIS A 35 5.898 -2.009 6.039 1.00 0.00 H new