USER MOD reduce.3.24.130724 H: found=0, std=0, add=171, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 169 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 162:sc= -0.495 USER MOD Set 1.2: A 18 CYS SG : rot -132:sc= -1.18 USER MOD Set 1.3: A 31 HIS : no HE2:sc= -0.997 X(o=-2.7,f=-3.1) USER MOD Single : A 14 LYS NZ :NH3+ 158:sc= -0.083 (180deg=-0.446) USER MOD Single : A 16 ASN : amide:sc= -0.566 K(o=-0.57,f=0.5) USER MOD Single : A 20 LYS NZ :NH3+ 152:sc= 1.76 (180deg=1.04) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0.0053 USER MOD Single : A 26 SER OG : rot 180:sc= -0.236 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= -1.08 K(o=-1.1,f=-0.11) USER MOD ----------------------------------------------------------------- ATOM 159 N LYS A 14 1.794 6.465 -1.836 1.00 0.00 N ATOM 160 CA LYS A 14 0.967 6.252 -0.655 1.00 0.00 C ATOM 161 C LYS A 14 -0.028 5.119 -0.884 1.00 0.00 C ATOM 162 O LYS A 14 -0.438 4.858 -2.015 1.00 0.00 O ATOM 163 CB LYS A 14 0.219 7.537 -0.292 1.00 0.00 C ATOM 164 CG LYS A 14 -0.884 7.895 -1.272 1.00 0.00 C ATOM 165 CD LYS A 14 -2.232 7.366 -0.813 1.00 0.00 C ATOM 166 CE LYS A 14 -2.982 8.397 0.017 1.00 0.00 C ATOM 167 NZ LYS A 14 -3.389 9.576 -0.798 1.00 0.00 N ATOM 0 HA LYS A 14 1.622 5.975 0.171 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.212 7.428 0.703 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.931 8.361 -0.243 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -0.936 8.978 -1.383 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -0.647 7.485 -2.254 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -2.831 7.091 -1.681 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -2.087 6.460 -0.225 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -3.867 7.936 0.456 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -2.352 8.727 0.843 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -4.185 10.060 -0.335 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -2.587 10.232 -0.884 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -3.680 9.260 -1.745 1.00 0.00 H new ATOM 181 N CYS A 15 -0.415 4.449 0.197 1.00 0.00 N ATOM 182 CA CYS A 15 -1.363 3.345 0.114 1.00 0.00 C ATOM 183 C CYS A 15 -2.740 3.842 -0.315 1.00 0.00 C ATOM 184 O CYS A 15 -3.332 4.702 0.336 1.00 0.00 O ATOM 185 CB CYS A 15 -1.464 2.630 1.463 1.00 0.00 C ATOM 186 SG CYS A 15 -2.062 0.913 1.351 1.00 0.00 S ATOM 0 H CYS A 15 -0.086 4.652 1.141 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.000 2.642 -0.636 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.483 2.631 1.937 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.133 3.195 2.112 1.00 0.00 H new ATOM 0 HG CYS A 15 -1.766 0.278 2.446 1.00 0.00 H new ATOM 191 N ASN A 16 -3.245 3.293 -1.415 1.00 0.00 N ATOM 192 CA ASN A 16 -4.553 3.680 -1.932 1.00 0.00 C ATOM 193 C ASN A 16 -5.671 3.086 -1.082 1.00 0.00 C ATOM 194 O ASN A 16 -6.833 3.470 -1.212 1.00 0.00 O ATOM 195 CB ASN A 16 -4.705 3.226 -3.385 1.00 0.00 C ATOM 196 CG ASN A 16 -5.735 4.043 -4.141 1.00 0.00 C ATOM 197 OD1 ASN A 16 -6.766 4.427 -3.589 1.00 0.00 O ATOM 198 ND2 ASN A 16 -5.460 4.311 -5.412 1.00 0.00 N ATOM 0 H ASN A 16 -2.768 2.579 -1.966 1.00 0.00 H new ATOM 0 HA ASN A 16 -4.626 4.767 -1.889 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -3.742 3.304 -3.890 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -4.992 2.175 -3.406 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -6.116 4.856 -5.972 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -4.593 3.972 -5.829 1.00 0.00 H new ATOM 205 N GLU A 17 -5.311 2.148 -0.211 1.00 0.00 N ATOM 206 CA GLU A 17 -6.285 1.501 0.660 1.00 0.00 C ATOM 207 C GLU A 17 -6.544 2.343 1.906 1.00 0.00 C ATOM 208 O GLU A 17 -7.658 2.820 2.126 1.00 0.00 O ATOM 209 CB GLU A 17 -5.795 0.109 1.065 1.00 0.00 C ATOM 210 CG GLU A 17 -5.853 -0.908 -0.062 1.00 0.00 C ATOM 211 CD GLU A 17 -6.076 -2.322 0.439 1.00 0.00 C ATOM 212 OE1 GLU A 17 -6.726 -2.481 1.493 1.00 0.00 O ATOM 213 OE2 GLU A 17 -5.601 -3.268 -0.223 1.00 0.00 O ATOM 0 H GLU A 17 -4.353 1.820 -0.090 1.00 0.00 H new ATOM 0 HA GLU A 17 -7.220 1.403 0.108 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -4.768 0.184 1.423 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -6.398 -0.251 1.899 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -6.656 -0.639 -0.748 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -4.923 -0.870 -0.629 1.00 0.00 H new ATOM 220 N CYS A 18 -5.508 2.522 2.719 1.00 0.00 N ATOM 221 CA CYS A 18 -5.622 3.305 3.943 1.00 0.00 C ATOM 222 C CYS A 18 -5.262 4.766 3.690 1.00 0.00 C ATOM 223 O CYS A 18 -5.995 5.673 4.080 1.00 0.00 O ATOM 224 CB CYS A 18 -4.714 2.725 5.030 1.00 0.00 C ATOM 225 SG CYS A 18 -2.961 2.605 4.549 1.00 0.00 S ATOM 0 H CYS A 18 -4.579 2.135 2.552 1.00 0.00 H new ATOM 0 HA CYS A 18 -6.657 3.258 4.280 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -4.793 3.345 5.923 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -5.075 1.732 5.298 1.00 0.00 H new ATOM 0 HG CYS A 18 -2.511 1.420 4.840 1.00 0.00 H new ATOM 230 N GLY A 19 -4.126 4.984 3.034 1.00 0.00 N ATOM 231 CA GLY A 19 -3.688 6.336 2.740 1.00 0.00 C ATOM 232 C GLY A 19 -2.412 6.704 3.470 1.00 0.00 C ATOM 233 O GLY A 19 -2.251 7.837 3.924 1.00 0.00 O ATOM 0 H GLY A 19 -3.502 4.249 2.701 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -3.531 6.438 1.666 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -4.476 7.038 3.015 1.00 0.00 H new ATOM 237 N LYS A 20 -1.500 5.744 3.585 1.00 0.00 N ATOM 238 CA LYS A 20 -0.231 5.971 4.266 1.00 0.00 C ATOM 239 C LYS A 20 0.834 6.450 3.285 1.00 0.00 C ATOM 240 O LYS A 20 1.163 5.756 2.323 1.00 0.00 O ATOM 241 CB LYS A 20 0.237 4.689 4.957 1.00 0.00 C ATOM 242 CG LYS A 20 1.134 4.937 6.157 1.00 0.00 C ATOM 243 CD LYS A 20 2.416 5.649 5.757 1.00 0.00 C ATOM 244 CE LYS A 20 3.546 5.351 6.731 1.00 0.00 C ATOM 245 NZ LYS A 20 4.826 5.982 6.305 1.00 0.00 N ATOM 0 H LYS A 20 -1.617 4.801 3.215 1.00 0.00 H new ATOM 0 HA LYS A 20 -0.384 6.746 5.017 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.636 4.120 5.278 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.772 4.072 4.235 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.599 5.535 6.895 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.377 3.987 6.633 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.708 5.339 4.754 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.240 6.724 5.720 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.275 5.713 7.723 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.682 4.272 6.811 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 5.412 6.178 7.142 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 5.336 5.337 5.668 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 4.625 6.873 5.807 1.00 0.00 H new ATOM 259 N ALA A 21 1.372 7.640 3.536 1.00 0.00 N ATOM 260 CA ALA A 21 2.402 8.209 2.677 1.00 0.00 C ATOM 261 C ALA A 21 3.790 7.740 3.100 1.00 0.00 C ATOM 262 O ALA A 21 4.183 7.895 4.256 1.00 0.00 O ATOM 263 CB ALA A 21 2.327 9.728 2.698 1.00 0.00 C ATOM 0 H ALA A 21 1.111 8.228 4.328 1.00 0.00 H new ATOM 0 HA ALA A 21 2.224 7.862 1.659 1.00 0.00 H new ATOM 0 HB1 ALA A 21 3.102 10.140 2.052 1.00 0.00 H new ATOM 0 HB2 ALA A 21 1.349 10.049 2.340 1.00 0.00 H new ATOM 0 HB3 ALA A 21 2.476 10.086 3.717 1.00 0.00 H new ATOM 269 N PHE A 22 4.529 7.166 2.156 1.00 0.00 N ATOM 270 CA PHE A 22 5.873 6.673 2.432 1.00 0.00 C ATOM 271 C PHE A 22 6.907 7.407 1.583 1.00 0.00 C ATOM 272 O PHE A 22 6.575 8.340 0.851 1.00 0.00 O ATOM 273 CB PHE A 22 5.953 5.168 2.163 1.00 0.00 C ATOM 274 CG PHE A 22 4.859 4.382 2.828 1.00 0.00 C ATOM 275 CD1 PHE A 22 3.633 4.212 2.205 1.00 0.00 C ATOM 276 CD2 PHE A 22 5.056 3.814 4.076 1.00 0.00 C ATOM 277 CE1 PHE A 22 2.624 3.489 2.813 1.00 0.00 C ATOM 278 CE2 PHE A 22 4.051 3.090 4.690 1.00 0.00 C ATOM 279 CZ PHE A 22 2.834 2.928 4.058 1.00 0.00 C ATOM 0 H PHE A 22 4.220 7.031 1.193 1.00 0.00 H new ATOM 0 HA PHE A 22 6.092 6.860 3.483 1.00 0.00 H new ATOM 0 HB2 PHE A 22 5.911 4.996 1.087 1.00 0.00 H new ATOM 0 HB3 PHE A 22 6.918 4.796 2.508 1.00 0.00 H new ATOM 0 HD1 PHE A 22 3.464 4.650 1.232 1.00 0.00 H new ATOM 0 HD2 PHE A 22 6.006 3.938 4.575 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.674 3.363 2.316 1.00 0.00 H new ATOM 0 HE2 PHE A 22 4.218 2.652 5.663 1.00 0.00 H new ATOM 0 HZ PHE A 22 2.047 2.363 4.536 1.00 0.00 H new ATOM 289 N SER A 23 8.161 6.980 1.687 1.00 0.00 N ATOM 290 CA SER A 23 9.245 7.599 0.933 1.00 0.00 C ATOM 291 C SER A 23 9.934 6.577 0.034 1.00 0.00 C ATOM 292 O SER A 23 10.493 6.927 -1.005 1.00 0.00 O ATOM 293 CB SER A 23 10.264 8.226 1.886 1.00 0.00 C ATOM 294 OG SER A 23 9.631 9.092 2.812 1.00 0.00 O ATOM 0 H SER A 23 8.452 6.208 2.286 1.00 0.00 H new ATOM 0 HA SER A 23 8.818 8.380 0.304 1.00 0.00 H new ATOM 0 HB2 SER A 23 10.796 7.440 2.423 1.00 0.00 H new ATOM 0 HB3 SER A 23 11.008 8.781 1.314 1.00 0.00 H new ATOM 0 HG SER A 23 10.304 9.479 3.411 1.00 0.00 H new ATOM 300 N GLN A 24 9.888 5.313 0.442 1.00 0.00 N ATOM 301 CA GLN A 24 10.509 4.240 -0.326 1.00 0.00 C ATOM 302 C GLN A 24 9.472 3.205 -0.751 1.00 0.00 C ATOM 303 O GLN A 24 8.795 2.608 0.087 1.00 0.00 O ATOM 304 CB GLN A 24 11.611 3.568 0.495 1.00 0.00 C ATOM 305 CG GLN A 24 12.987 4.179 0.282 1.00 0.00 C ATOM 306 CD GLN A 24 13.868 4.074 1.510 1.00 0.00 C ATOM 307 OE1 GLN A 24 13.969 5.016 2.298 1.00 0.00 O ATOM 308 NE2 GLN A 24 14.513 2.926 1.681 1.00 0.00 N ATOM 0 H GLN A 24 9.428 5.007 1.299 1.00 0.00 H new ATOM 0 HA GLN A 24 10.949 4.676 -1.223 1.00 0.00 H new ATOM 0 HB2 GLN A 24 11.354 3.631 1.552 1.00 0.00 H new ATOM 0 HB3 GLN A 24 11.649 2.509 0.239 1.00 0.00 H new ATOM 0 HG2 GLN A 24 13.476 3.681 -0.555 1.00 0.00 H new ATOM 0 HG3 GLN A 24 12.876 5.228 0.008 1.00 0.00 H new ATOM 0 HE21 GLN A 24 14.400 2.172 1.003 1.00 0.00 H new ATOM 0 HE22 GLN A 24 15.121 2.798 2.490 1.00 0.00 H new ATOM 317 N THR A 25 9.352 2.997 -2.059 1.00 0.00 N ATOM 318 CA THR A 25 8.397 2.035 -2.595 1.00 0.00 C ATOM 319 C THR A 25 8.443 0.724 -1.819 1.00 0.00 C ATOM 320 O THR A 25 7.432 0.033 -1.690 1.00 0.00 O ATOM 321 CB THR A 25 8.666 1.748 -4.084 1.00 0.00 C ATOM 322 OG1 THR A 25 8.813 2.978 -4.802 1.00 0.00 O ATOM 323 CG2 THR A 25 7.534 0.933 -4.691 1.00 0.00 C ATOM 0 H THR A 25 9.904 3.482 -2.766 1.00 0.00 H new ATOM 0 HA THR A 25 7.407 2.480 -2.491 1.00 0.00 H new ATOM 0 HB THR A 25 9.588 1.172 -4.159 1.00 0.00 H new ATOM 0 HG1 THR A 25 8.985 2.786 -5.747 1.00 0.00 H new ATOM 0 HG21 THR A 25 7.746 0.743 -5.743 1.00 0.00 H new ATOM 0 HG22 THR A 25 7.444 -0.016 -4.162 1.00 0.00 H new ATOM 0 HG23 THR A 25 6.599 1.487 -4.604 1.00 0.00 H new ATOM 331 N SER A 26 9.621 0.387 -1.304 1.00 0.00 N ATOM 332 CA SER A 26 9.798 -0.844 -0.543 1.00 0.00 C ATOM 333 C SER A 26 9.014 -0.792 0.765 1.00 0.00 C ATOM 334 O SER A 26 8.316 -1.741 1.122 1.00 0.00 O ATOM 335 CB SER A 26 11.282 -1.080 -0.253 1.00 0.00 C ATOM 336 OG SER A 26 11.780 -0.124 0.667 1.00 0.00 O ATOM 0 H SER A 26 10.467 0.949 -1.400 1.00 0.00 H new ATOM 0 HA SER A 26 9.416 -1.671 -1.142 1.00 0.00 H new ATOM 0 HB2 SER A 26 11.422 -2.083 0.149 1.00 0.00 H new ATOM 0 HB3 SER A 26 11.850 -1.026 -1.182 1.00 0.00 H new ATOM 0 HG SER A 26 12.729 -0.297 0.837 1.00 0.00 H new ATOM 342 N LYS A 27 9.136 0.324 1.476 1.00 0.00 N ATOM 343 CA LYS A 27 8.439 0.503 2.744 1.00 0.00 C ATOM 344 C LYS A 27 6.931 0.367 2.560 1.00 0.00 C ATOM 345 O LYS A 27 6.250 -0.258 3.374 1.00 0.00 O ATOM 346 CB LYS A 27 8.769 1.872 3.342 1.00 0.00 C ATOM 347 CG LYS A 27 9.958 1.852 4.287 1.00 0.00 C ATOM 348 CD LYS A 27 11.273 1.798 3.528 1.00 0.00 C ATOM 349 CE LYS A 27 12.344 1.063 4.319 1.00 0.00 C ATOM 350 NZ LYS A 27 12.848 1.878 5.459 1.00 0.00 N ATOM 0 H LYS A 27 9.711 1.118 1.195 1.00 0.00 H new ATOM 0 HA LYS A 27 8.775 -0.276 3.428 1.00 0.00 H new ATOM 0 HB2 LYS A 27 8.971 2.574 2.533 1.00 0.00 H new ATOM 0 HB3 LYS A 27 7.896 2.245 3.878 1.00 0.00 H new ATOM 0 HG2 LYS A 27 9.937 2.741 4.918 1.00 0.00 H new ATOM 0 HG3 LYS A 27 9.883 0.989 4.949 1.00 0.00 H new ATOM 0 HD2 LYS A 27 11.121 1.301 2.570 1.00 0.00 H new ATOM 0 HD3 LYS A 27 11.611 2.811 3.311 1.00 0.00 H new ATOM 0 HE2 LYS A 27 11.938 0.124 4.695 1.00 0.00 H new ATOM 0 HE3 LYS A 27 13.174 0.810 3.659 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 13.576 1.343 5.973 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 13.259 2.763 5.098 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 12.061 2.099 6.103 1.00 0.00 H new ATOM 364 N LEU A 28 6.415 0.955 1.486 1.00 0.00 N ATOM 365 CA LEU A 28 4.987 0.898 1.194 1.00 0.00 C ATOM 366 C LEU A 28 4.503 -0.546 1.120 1.00 0.00 C ATOM 367 O LEU A 28 3.589 -0.943 1.842 1.00 0.00 O ATOM 368 CB LEU A 28 4.686 1.617 -0.122 1.00 0.00 C ATOM 369 CG LEU A 28 3.386 1.220 -0.822 1.00 0.00 C ATOM 370 CD1 LEU A 28 2.190 1.842 -0.119 1.00 0.00 C ATOM 371 CD2 LEU A 28 3.421 1.634 -2.286 1.00 0.00 C ATOM 0 H LEU A 28 6.964 1.477 0.803 1.00 0.00 H new ATOM 0 HA LEU A 28 4.456 1.398 2.004 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.658 2.689 0.071 1.00 0.00 H new ATOM 0 HB3 LEU A 28 5.514 1.438 -0.808 1.00 0.00 H new ATOM 0 HG LEU A 28 3.286 0.136 -0.774 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.274 1.548 -0.631 1.00 0.00 H new ATOM 0 HD12 LEU A 28 2.155 1.496 0.914 1.00 0.00 H new ATOM 0 HD13 LEU A 28 2.283 2.928 -0.135 1.00 0.00 H new ATOM 0 HD21 LEU A 28 2.488 1.344 -2.769 1.00 0.00 H new ATOM 0 HD22 LEU A 28 3.545 2.715 -2.356 1.00 0.00 H new ATOM 0 HD23 LEU A 28 4.256 1.141 -2.784 1.00 0.00 H new ATOM 383 N ALA A 29 5.125 -1.329 0.243 1.00 0.00 N ATOM 384 CA ALA A 29 4.761 -2.730 0.078 1.00 0.00 C ATOM 385 C ALA A 29 4.763 -3.460 1.417 1.00 0.00 C ATOM 386 O ALA A 29 3.732 -3.969 1.859 1.00 0.00 O ATOM 387 CB ALA A 29 5.710 -3.411 -0.897 1.00 0.00 C ATOM 0 H ALA A 29 5.883 -1.016 -0.363 1.00 0.00 H new ATOM 0 HA ALA A 29 3.750 -2.771 -0.327 1.00 0.00 H new ATOM 0 HB1 ALA A 29 5.426 -4.457 -1.010 1.00 0.00 H new ATOM 0 HB2 ALA A 29 5.656 -2.913 -1.865 1.00 0.00 H new ATOM 0 HB3 ALA A 29 6.729 -3.351 -0.515 1.00 0.00 H new ATOM 393 N ARG A 30 5.926 -3.507 2.058 1.00 0.00 N ATOM 394 CA ARG A 30 6.061 -4.176 3.346 1.00 0.00 C ATOM 395 C ARG A 30 4.830 -3.939 4.215 1.00 0.00 C ATOM 396 O ARG A 30 4.470 -4.776 5.043 1.00 0.00 O ATOM 397 CB ARG A 30 7.314 -3.682 4.072 1.00 0.00 C ATOM 398 CG ARG A 30 7.951 -4.730 4.970 1.00 0.00 C ATOM 399 CD ARG A 30 7.390 -4.670 6.382 1.00 0.00 C ATOM 400 NE ARG A 30 6.234 -5.547 6.550 1.00 0.00 N ATOM 401 CZ ARG A 30 5.802 -5.975 7.730 1.00 0.00 C ATOM 402 NH1 ARG A 30 6.425 -5.608 8.842 1.00 0.00 N ATOM 403 NH2 ARG A 30 4.743 -6.772 7.801 1.00 0.00 N ATOM 0 H ARG A 30 6.788 -3.090 1.707 1.00 0.00 H new ATOM 0 HA ARG A 30 6.153 -5.246 3.163 1.00 0.00 H new ATOM 0 HB2 ARG A 30 8.046 -3.355 3.334 1.00 0.00 H new ATOM 0 HB3 ARG A 30 7.056 -2.810 4.673 1.00 0.00 H new ATOM 0 HG2 ARG A 30 7.780 -5.722 4.551 1.00 0.00 H new ATOM 0 HG3 ARG A 30 9.030 -4.578 4.999 1.00 0.00 H new ATOM 0 HD2 ARG A 30 8.166 -4.954 7.093 1.00 0.00 H new ATOM 0 HD3 ARG A 30 7.104 -3.644 6.615 1.00 0.00 H new ATOM 0 HE ARG A 30 5.731 -5.847 5.715 1.00 0.00 H new ATOM 0 HH11 ARG A 30 7.239 -4.995 8.792 1.00 0.00 H new ATOM 0 HH12 ARG A 30 6.090 -5.939 9.747 1.00 0.00 H new ATOM 0 HH21 ARG A 30 4.260 -7.056 6.948 1.00 0.00 H new ATOM 0 HH22 ARG A 30 4.412 -7.100 8.708 1.00 0.00 H new ATOM 417 N HIS A 31 4.187 -2.792 4.020 1.00 0.00 N ATOM 418 CA HIS A 31 2.995 -2.444 4.786 1.00 0.00 C ATOM 419 C HIS A 31 1.742 -3.019 4.132 1.00 0.00 C ATOM 420 O HIS A 31 0.954 -3.708 4.779 1.00 0.00 O ATOM 421 CB HIS A 31 2.868 -0.925 4.910 1.00 0.00 C ATOM 422 CG HIS A 31 1.453 -0.449 5.020 1.00 0.00 C ATOM 423 ND1 HIS A 31 0.854 -0.141 6.224 1.00 0.00 N ATOM 424 CD2 HIS A 31 0.516 -0.228 4.068 1.00 0.00 C ATOM 425 CE1 HIS A 31 -0.390 0.248 6.007 1.00 0.00 C ATOM 426 NE2 HIS A 31 -0.620 0.205 4.707 1.00 0.00 N ATOM 0 H HIS A 31 4.471 -2.088 3.339 1.00 0.00 H new ATOM 0 HA HIS A 31 3.095 -2.875 5.782 1.00 0.00 H new ATOM 0 HB2 HIS A 31 3.424 -0.593 5.787 1.00 0.00 H new ATOM 0 HB3 HIS A 31 3.333 -0.458 4.042 1.00 0.00 H new ATOM 0 HD1 HIS A 31 1.301 -0.204 7.139 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.639 -0.366 3.004 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -1.099 0.550 6.764 1.00 0.00 H new ATOM 434 N GLN A 32 1.566 -2.730 2.846 1.00 0.00 N ATOM 435 CA GLN A 32 0.408 -3.218 2.106 1.00 0.00 C ATOM 436 C GLN A 32 0.158 -4.694 2.398 1.00 0.00 C ATOM 437 O GLN A 32 -0.943 -5.202 2.181 1.00 0.00 O ATOM 438 CB GLN A 32 0.612 -3.010 0.605 1.00 0.00 C ATOM 439 CG GLN A 32 0.732 -1.549 0.204 1.00 0.00 C ATOM 440 CD GLN A 32 0.870 -1.364 -1.295 1.00 0.00 C ATOM 441 OE1 GLN A 32 0.233 -0.492 -1.886 1.00 0.00 O ATOM 442 NE2 GLN A 32 1.705 -2.187 -1.918 1.00 0.00 N ATOM 0 H GLN A 32 2.210 -2.161 2.296 1.00 0.00 H new ATOM 0 HA GLN A 32 -0.464 -2.650 2.429 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.512 -3.539 0.292 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -0.224 -3.458 0.068 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.147 -1.007 0.554 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.597 -1.110 0.702 1.00 0.00 H new ATOM 0 HE21 GLN A 32 2.213 -2.895 -1.388 1.00 0.00 H new ATOM 0 HE22 GLN A 32 1.839 -2.111 -2.926 1.00 0.00 H new ATOM 451 N ARG A 33 1.185 -5.377 2.891 1.00 0.00 N ATOM 452 CA ARG A 33 1.077 -6.795 3.211 1.00 0.00 C ATOM 453 C ARG A 33 0.002 -7.034 4.267 1.00 0.00 C ATOM 454 O ARG A 33 -0.372 -8.175 4.539 1.00 0.00 O ATOM 455 CB ARG A 33 2.421 -7.333 3.706 1.00 0.00 C ATOM 456 CG ARG A 33 3.614 -6.796 2.932 1.00 0.00 C ATOM 457 CD ARG A 33 3.426 -6.964 1.433 1.00 0.00 C ATOM 458 NE ARG A 33 3.847 -8.285 0.973 1.00 0.00 N ATOM 459 CZ ARG A 33 4.139 -8.564 -0.292 1.00 0.00 C ATOM 460 NH1 ARG A 33 4.057 -7.620 -1.219 1.00 0.00 N ATOM 461 NH2 ARG A 33 4.515 -9.790 -0.633 1.00 0.00 N ATOM 0 H ARG A 33 2.102 -4.971 3.078 1.00 0.00 H new ATOM 0 HA ARG A 33 0.794 -7.325 2.302 1.00 0.00 H new ATOM 0 HB2 ARG A 33 2.538 -7.080 4.760 1.00 0.00 H new ATOM 0 HB3 ARG A 33 2.415 -8.421 3.638 1.00 0.00 H new ATOM 0 HG2 ARG A 33 3.756 -5.741 3.166 1.00 0.00 H new ATOM 0 HG3 ARG A 33 4.518 -7.317 3.247 1.00 0.00 H new ATOM 0 HD2 ARG A 33 2.377 -6.809 1.180 1.00 0.00 H new ATOM 0 HD3 ARG A 33 3.997 -6.198 0.908 1.00 0.00 H new ATOM 0 HE ARG A 33 3.921 -9.034 1.661 1.00 0.00 H new ATOM 0 HH11 ARG A 33 3.769 -6.676 -0.961 1.00 0.00 H new ATOM 0 HH12 ARG A 33 4.282 -7.838 -2.190 1.00 0.00 H new ATOM 0 HH21 ARG A 33 4.580 -10.520 0.077 1.00 0.00 H new ATOM 0 HH22 ARG A 33 4.739 -10.003 -1.605 1.00 0.00 H new ATOM 475 N ILE A 34 -0.490 -5.950 4.858 1.00 0.00 N ATOM 476 CA ILE A 34 -1.523 -6.042 5.883 1.00 0.00 C ATOM 477 C ILE A 34 -2.915 -5.909 5.275 1.00 0.00 C ATOM 478 O ILE A 34 -3.922 -6.109 5.954 1.00 0.00 O ATOM 479 CB ILE A 34 -1.341 -4.960 6.964 1.00 0.00 C ATOM 480 CG1 ILE A 34 -2.126 -3.700 6.592 1.00 0.00 C ATOM 481 CG2 ILE A 34 0.135 -4.636 7.146 1.00 0.00 C ATOM 482 CD1 ILE A 34 -1.725 -3.109 5.259 1.00 0.00 C ATOM 0 H ILE A 34 -0.190 -4.999 4.645 1.00 0.00 H new ATOM 0 HA ILE A 34 -1.424 -7.025 6.344 1.00 0.00 H new ATOM 0 HB ILE A 34 -1.729 -5.342 7.908 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -3.189 -3.938 6.569 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -1.984 -2.950 7.370 1.00 0.00 H new ATOM 0 HG21 ILE A 34 0.247 -3.870 7.913 1.00 0.00 H new ATOM 0 HG22 ILE A 34 0.670 -5.536 7.450 1.00 0.00 H new ATOM 0 HG23 ILE A 34 0.546 -4.270 6.205 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -2.322 -2.219 5.061 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -0.669 -2.839 5.283 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -1.894 -3.842 4.470 1.00 0.00 H new