USER MOD reduce.3.24.130724 H: found=0, std=0, add=171, rem=0, adj=7 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 24 GLN : amide:sc= 0 X(o=0,f=-0.043) USER MOD Set 1.2: A 26 SER OG : rot 180:sc= 0 USER MOD Set 2.1: A 15 CYS SG : rot -30:sc= -0.207 USER MOD Set 2.2: A 18 CYS SG : rot -56:sc= -0.545 USER MOD Set 2.3: A 31 HIS : no HD1:sc= -2.19 K(o=-2.9,f=-3.6) USER MOD Single : A 14 LYS NZ :NH3+ 150:sc= -1.15! (180deg=-2.07!) 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 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN :FLIP amide:sc= -0.241 F(o=-1.2,f=-0.24) USER MOD ----------------------------------------------------------------- ATOM 159 N LYS A 14 1.866 6.425 -1.975 1.00 0.00 N ATOM 160 CA LYS A 14 1.055 6.219 -0.781 1.00 0.00 C ATOM 161 C LYS A 14 0.087 5.057 -0.974 1.00 0.00 C ATOM 162 O LYS A 14 -0.205 4.660 -2.102 1.00 0.00 O ATOM 163 CB LYS A 14 0.278 7.493 -0.441 1.00 0.00 C ATOM 164 CG LYS A 14 -0.890 7.759 -1.374 1.00 0.00 C ATOM 165 CD LYS A 14 -2.175 7.140 -0.850 1.00 0.00 C ATOM 166 CE LYS A 14 -2.942 8.112 0.034 1.00 0.00 C ATOM 167 NZ LYS A 14 -4.389 7.769 0.110 1.00 0.00 N ATOM 0 HA LYS A 14 1.724 5.978 0.045 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.093 7.420 0.581 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.959 8.344 -0.473 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -1.025 8.834 -1.492 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -0.667 7.355 -2.362 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -2.802 6.836 -1.688 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -1.941 6.238 -0.284 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -2.514 8.106 1.037 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -2.829 9.124 -0.355 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -4.769 8.067 1.031 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -4.902 8.258 -0.651 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -4.508 6.741 0.003 1.00 0.00 H new ATOM 181 N CYS A 15 -0.408 4.515 0.134 1.00 0.00 N ATOM 182 CA CYS A 15 -1.345 3.399 0.087 1.00 0.00 C ATOM 183 C CYS A 15 -2.749 3.881 -0.267 1.00 0.00 C ATOM 184 O CYS A 15 -3.422 4.513 0.546 1.00 0.00 O ATOM 185 CB CYS A 15 -1.368 2.668 1.431 1.00 0.00 C ATOM 186 SG CYS A 15 -1.932 0.939 1.328 1.00 0.00 S ATOM 0 H CYS A 15 -0.176 4.831 1.076 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.011 2.709 -0.688 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.366 2.687 1.860 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.019 3.211 2.117 1.00 0.00 H new ATOM 0 HG CYS A 15 -2.775 0.815 0.346 1.00 0.00 H new ATOM 191 N ASN A 16 -3.184 3.576 -1.485 1.00 0.00 N ATOM 192 CA ASN A 16 -4.507 3.979 -1.947 1.00 0.00 C ATOM 193 C ASN A 16 -5.599 3.308 -1.119 1.00 0.00 C ATOM 194 O ASN A 16 -6.749 3.745 -1.120 1.00 0.00 O ATOM 195 CB ASN A 16 -4.684 3.626 -3.425 1.00 0.00 C ATOM 196 CG ASN A 16 -4.243 4.750 -4.344 1.00 0.00 C ATOM 197 OD1 ASN A 16 -5.067 5.514 -4.847 1.00 0.00 O ATOM 198 ND2 ASN A 16 -2.938 4.854 -4.567 1.00 0.00 N ATOM 0 H ASN A 16 -2.640 3.051 -2.170 1.00 0.00 H new ATOM 0 HA ASN A 16 -4.594 5.059 -1.825 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -4.110 2.728 -3.653 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -5.731 3.393 -3.617 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -2.582 5.590 -5.177 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -2.292 4.198 -4.128 1.00 0.00 H new ATOM 205 N GLU A 17 -5.230 2.244 -0.413 1.00 0.00 N ATOM 206 CA GLU A 17 -6.178 1.513 0.420 1.00 0.00 C ATOM 207 C GLU A 17 -6.519 2.304 1.679 1.00 0.00 C ATOM 208 O GLU A 17 -7.669 2.687 1.893 1.00 0.00 O ATOM 209 CB GLU A 17 -5.607 0.146 0.801 1.00 0.00 C ATOM 210 CG GLU A 17 -5.302 -0.742 -0.394 1.00 0.00 C ATOM 211 CD GLU A 17 -5.379 -2.219 -0.058 1.00 0.00 C ATOM 212 OE1 GLU A 17 -6.374 -2.632 0.573 1.00 0.00 O ATOM 213 OE2 GLU A 17 -4.444 -2.960 -0.426 1.00 0.00 O ATOM 0 H GLU A 17 -4.282 1.869 -0.401 1.00 0.00 H new ATOM 0 HA GLU A 17 -7.092 1.369 -0.155 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -4.693 0.291 1.377 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -6.316 -0.366 1.452 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -6.005 -0.519 -1.197 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -4.305 -0.510 -0.769 1.00 0.00 H new ATOM 220 N CYS A 18 -5.511 2.545 2.510 1.00 0.00 N ATOM 221 CA CYS A 18 -5.701 3.289 3.750 1.00 0.00 C ATOM 222 C CYS A 18 -5.275 4.744 3.581 1.00 0.00 C ATOM 223 O CYS A 18 -5.981 5.661 3.998 1.00 0.00 O ATOM 224 CB CYS A 18 -4.907 2.641 4.885 1.00 0.00 C ATOM 225 SG CYS A 18 -3.118 2.515 4.563 1.00 0.00 S ATOM 0 H CYS A 18 -4.553 2.236 2.347 1.00 0.00 H new ATOM 0 HA CYS A 18 -6.762 3.266 4.000 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -5.061 3.217 5.797 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -5.304 1.642 5.068 1.00 0.00 H new ATOM 0 HG CYS A 18 -2.922 1.872 3.450 1.00 0.00 H new ATOM 230 N GLY A 19 -4.113 4.948 2.967 1.00 0.00 N ATOM 231 CA GLY A 19 -3.612 6.293 2.755 1.00 0.00 C ATOM 232 C GLY A 19 -2.342 6.569 3.535 1.00 0.00 C ATOM 233 O GLY A 19 -2.150 7.668 4.055 1.00 0.00 O ATOM 0 H GLY A 19 -3.510 4.205 2.613 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -3.422 6.443 1.692 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -4.377 7.012 3.047 1.00 0.00 H new ATOM 237 N LYS A 20 -1.472 5.568 3.618 1.00 0.00 N ATOM 238 CA LYS A 20 -0.213 5.707 4.341 1.00 0.00 C ATOM 239 C LYS A 20 0.877 6.267 3.433 1.00 0.00 C ATOM 240 O LYS A 20 1.218 5.667 2.414 1.00 0.00 O ATOM 241 CB LYS A 20 0.226 4.354 4.906 1.00 0.00 C ATOM 242 CG LYS A 20 1.172 4.467 6.089 1.00 0.00 C ATOM 243 CD LYS A 20 2.517 5.039 5.674 1.00 0.00 C ATOM 244 CE LYS A 20 3.640 4.518 6.558 1.00 0.00 C ATOM 245 NZ LYS A 20 3.828 5.361 7.771 1.00 0.00 N ATOM 0 H LYS A 20 -1.616 4.652 3.194 1.00 0.00 H new ATOM 0 HA LYS A 20 -0.371 6.405 5.164 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.658 3.793 5.210 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.712 3.780 4.117 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.726 5.103 6.854 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.316 3.483 6.536 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.720 4.779 4.635 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.484 6.127 5.729 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.420 3.494 6.858 1.00 0.00 H new ATOM 0 HE3 LYS A 20 4.568 4.491 5.987 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 4.602 4.973 8.347 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.063 6.333 7.485 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.950 5.367 8.329 1.00 0.00 H new ATOM 259 N ALA A 21 1.420 7.420 3.809 1.00 0.00 N ATOM 260 CA ALA A 21 2.473 8.059 3.031 1.00 0.00 C ATOM 261 C ALA A 21 3.846 7.517 3.415 1.00 0.00 C ATOM 262 O ALA A 21 4.273 7.640 4.563 1.00 0.00 O ATOM 263 CB ALA A 21 2.428 9.568 3.219 1.00 0.00 C ATOM 0 H ALA A 21 1.147 7.931 4.649 1.00 0.00 H new ATOM 0 HA ALA A 21 2.302 7.830 1.979 1.00 0.00 H new ATOM 0 HB1 ALA A 21 3.221 10.032 2.632 1.00 0.00 H new ATOM 0 HB2 ALA A 21 1.461 9.947 2.887 1.00 0.00 H new ATOM 0 HB3 ALA A 21 2.570 9.808 4.273 1.00 0.00 H new ATOM 269 N PHE A 22 4.532 6.917 2.449 1.00 0.00 N ATOM 270 CA PHE A 22 5.857 6.355 2.687 1.00 0.00 C ATOM 271 C PHE A 22 6.935 7.200 2.016 1.00 0.00 C ATOM 272 O PHE A 22 6.647 8.247 1.435 1.00 0.00 O ATOM 273 CB PHE A 22 5.924 4.917 2.169 1.00 0.00 C ATOM 274 CG PHE A 22 4.815 4.043 2.681 1.00 0.00 C ATOM 275 CD1 PHE A 22 3.548 4.113 2.126 1.00 0.00 C ATOM 276 CD2 PHE A 22 5.040 3.151 3.718 1.00 0.00 C ATOM 277 CE1 PHE A 22 2.525 3.309 2.594 1.00 0.00 C ATOM 278 CE2 PHE A 22 4.022 2.345 4.190 1.00 0.00 C ATOM 279 CZ PHE A 22 2.762 2.425 3.628 1.00 0.00 C ATOM 0 H PHE A 22 4.193 6.807 1.493 1.00 0.00 H new ATOM 0 HA PHE A 22 6.037 6.356 3.762 1.00 0.00 H new ATOM 0 HB2 PHE A 22 5.892 4.930 1.080 1.00 0.00 H new ATOM 0 HB3 PHE A 22 6.881 4.481 2.455 1.00 0.00 H new ATOM 0 HD1 PHE A 22 3.357 4.804 1.318 1.00 0.00 H new ATOM 0 HD2 PHE A 22 6.022 3.085 4.162 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.542 3.372 2.151 1.00 0.00 H new ATOM 0 HE2 PHE A 22 4.211 1.653 4.997 1.00 0.00 H new ATOM 0 HZ PHE A 22 1.964 1.797 3.997 1.00 0.00 H new ATOM 289 N SER A 23 8.179 6.738 2.101 1.00 0.00 N ATOM 290 CA SER A 23 9.302 7.453 1.506 1.00 0.00 C ATOM 291 C SER A 23 9.846 6.700 0.296 1.00 0.00 C ATOM 292 O SER A 23 10.597 7.254 -0.506 1.00 0.00 O ATOM 293 CB SER A 23 10.412 7.651 2.540 1.00 0.00 C ATOM 294 OG SER A 23 10.910 6.406 2.999 1.00 0.00 O ATOM 0 H SER A 23 8.434 5.872 2.576 1.00 0.00 H new ATOM 0 HA SER A 23 8.946 8.428 1.174 1.00 0.00 H new ATOM 0 HB2 SER A 23 11.223 8.231 2.100 1.00 0.00 H new ATOM 0 HB3 SER A 23 10.029 8.226 3.383 1.00 0.00 H new ATOM 0 HG SER A 23 11.619 6.560 3.657 1.00 0.00 H new ATOM 300 N GLN A 24 9.462 5.433 0.174 1.00 0.00 N ATOM 301 CA GLN A 24 9.912 4.603 -0.937 1.00 0.00 C ATOM 302 C GLN A 24 8.918 3.480 -1.214 1.00 0.00 C ATOM 303 O GLN A 24 8.096 3.138 -0.363 1.00 0.00 O ATOM 304 CB GLN A 24 11.292 4.016 -0.637 1.00 0.00 C ATOM 305 CG GLN A 24 11.915 3.290 -1.818 1.00 0.00 C ATOM 306 CD GLN A 24 13.288 2.731 -1.502 1.00 0.00 C ATOM 307 OE1 GLN A 24 14.096 3.377 -0.835 1.00 0.00 O ATOM 308 NE2 GLN A 24 13.559 1.522 -1.979 1.00 0.00 N ATOM 0 H GLN A 24 8.841 4.960 0.830 1.00 0.00 H new ATOM 0 HA GLN A 24 9.978 5.233 -1.824 1.00 0.00 H new ATOM 0 HB2 GLN A 24 11.958 4.819 -0.322 1.00 0.00 H new ATOM 0 HB3 GLN A 24 11.209 3.324 0.201 1.00 0.00 H new ATOM 0 HG2 GLN A 24 11.258 2.477 -2.127 1.00 0.00 H new ATOM 0 HG3 GLN A 24 11.992 3.976 -2.662 1.00 0.00 H new ATOM 0 HE21 GLN A 24 12.860 1.022 -2.527 1.00 0.00 H new ATOM 0 HE22 GLN A 24 14.467 1.094 -1.797 1.00 0.00 H new ATOM 317 N THR A 25 8.998 2.907 -2.412 1.00 0.00 N ATOM 318 CA THR A 25 8.106 1.823 -2.802 1.00 0.00 C ATOM 319 C THR A 25 8.230 0.639 -1.850 1.00 0.00 C ATOM 320 O THR A 25 7.228 0.054 -1.438 1.00 0.00 O ATOM 321 CB THR A 25 8.395 1.346 -4.238 1.00 0.00 C ATOM 322 OG1 THR A 25 8.550 2.474 -5.107 1.00 0.00 O ATOM 323 CG2 THR A 25 7.273 0.456 -4.749 1.00 0.00 C ATOM 0 H THR A 25 9.672 3.177 -3.128 1.00 0.00 H new ATOM 0 HA THR A 25 7.091 2.217 -2.756 1.00 0.00 H new ATOM 0 HB THR A 25 9.319 0.767 -4.226 1.00 0.00 H new ATOM 0 HG1 THR A 25 8.735 2.162 -6.018 1.00 0.00 H new ATOM 0 HG21 THR A 25 7.500 0.132 -5.765 1.00 0.00 H new ATOM 0 HG22 THR A 25 7.177 -0.416 -4.102 1.00 0.00 H new ATOM 0 HG23 THR A 25 6.336 1.014 -4.747 1.00 0.00 H new ATOM 331 N SER A 26 9.465 0.290 -1.505 1.00 0.00 N ATOM 332 CA SER A 26 9.720 -0.827 -0.603 1.00 0.00 C ATOM 333 C SER A 26 8.920 -0.677 0.688 1.00 0.00 C ATOM 334 O SER A 26 8.208 -1.593 1.101 1.00 0.00 O ATOM 335 CB SER A 26 11.213 -0.922 -0.283 1.00 0.00 C ATOM 336 OG SER A 26 11.970 -1.175 -1.454 1.00 0.00 O ATOM 0 H SER A 26 10.305 0.765 -1.836 1.00 0.00 H new ATOM 0 HA SER A 26 9.404 -1.743 -1.102 1.00 0.00 H new ATOM 0 HB2 SER A 26 11.549 0.007 0.178 1.00 0.00 H new ATOM 0 HB3 SER A 26 11.383 -1.717 0.443 1.00 0.00 H new ATOM 0 HG SER A 26 12.921 -1.230 -1.223 1.00 0.00 H new ATOM 342 N LYS A 27 9.043 0.485 1.320 1.00 0.00 N ATOM 343 CA LYS A 27 8.332 0.758 2.564 1.00 0.00 C ATOM 344 C LYS A 27 6.831 0.546 2.391 1.00 0.00 C ATOM 345 O LYS A 27 6.189 -0.114 3.209 1.00 0.00 O ATOM 346 CB LYS A 27 8.604 2.191 3.026 1.00 0.00 C ATOM 347 CG LYS A 27 10.063 2.456 3.359 1.00 0.00 C ATOM 348 CD LYS A 27 10.378 2.104 4.803 1.00 0.00 C ATOM 349 CE LYS A 27 9.959 3.216 5.752 1.00 0.00 C ATOM 350 NZ LYS A 27 10.318 2.905 7.164 1.00 0.00 N ATOM 0 H LYS A 27 9.628 1.253 0.992 1.00 0.00 H new ATOM 0 HA LYS A 27 8.695 0.063 3.321 1.00 0.00 H new ATOM 0 HB2 LYS A 27 8.287 2.882 2.245 1.00 0.00 H new ATOM 0 HB3 LYS A 27 7.995 2.402 3.905 1.00 0.00 H new ATOM 0 HG2 LYS A 27 10.701 1.873 2.694 1.00 0.00 H new ATOM 0 HG3 LYS A 27 10.293 3.507 3.181 1.00 0.00 H new ATOM 0 HD2 LYS A 27 9.865 1.181 5.074 1.00 0.00 H new ATOM 0 HD3 LYS A 27 11.447 1.918 4.908 1.00 0.00 H new ATOM 0 HE2 LYS A 27 10.437 4.148 5.453 1.00 0.00 H new ATOM 0 HE3 LYS A 27 8.883 3.371 5.677 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 10.016 3.687 7.779 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 9.841 2.029 7.458 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 11.348 2.782 7.241 1.00 0.00 H new ATOM 364 N LEU A 28 6.278 1.106 1.321 1.00 0.00 N ATOM 365 CA LEU A 28 4.853 0.976 1.039 1.00 0.00 C ATOM 366 C LEU A 28 4.429 -0.489 1.039 1.00 0.00 C ATOM 367 O LEU A 28 3.508 -0.880 1.755 1.00 0.00 O ATOM 368 CB LEU A 28 4.519 1.616 -0.309 1.00 0.00 C ATOM 369 CG LEU A 28 3.233 1.133 -0.981 1.00 0.00 C ATOM 370 CD1 LEU A 28 2.018 1.789 -0.342 1.00 0.00 C ATOM 371 CD2 LEU A 28 3.272 1.419 -2.475 1.00 0.00 C ATOM 0 H LEU A 28 6.795 1.655 0.634 1.00 0.00 H new ATOM 0 HA LEU A 28 4.304 1.494 1.825 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.449 2.695 -0.169 1.00 0.00 H new ATOM 0 HB3 LEU A 28 5.351 1.436 -0.990 1.00 0.00 H new ATOM 0 HG LEU A 28 3.155 0.055 -0.840 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.112 1.433 -0.833 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.981 1.533 0.717 1.00 0.00 H new ATOM 0 HD13 LEU A 28 2.089 2.871 -0.451 1.00 0.00 H new ATOM 0 HD21 LEU A 28 2.349 1.069 -2.937 1.00 0.00 H new ATOM 0 HD22 LEU A 28 3.374 2.492 -2.638 1.00 0.00 H new ATOM 0 HD23 LEU A 28 4.121 0.902 -2.922 1.00 0.00 H new ATOM 383 N ALA A 29 5.110 -1.296 0.232 1.00 0.00 N ATOM 384 CA ALA A 29 4.807 -2.719 0.141 1.00 0.00 C ATOM 385 C ALA A 29 4.840 -3.376 1.517 1.00 0.00 C ATOM 386 O ALA A 29 3.834 -3.907 1.986 1.00 0.00 O ATOM 387 CB ALA A 29 5.786 -3.408 -0.798 1.00 0.00 C ATOM 0 H ALA A 29 5.875 -0.988 -0.368 1.00 0.00 H new ATOM 0 HA ALA A 29 3.799 -2.826 -0.260 1.00 0.00 H new ATOM 0 HB1 ALA A 29 5.548 -4.470 -0.856 1.00 0.00 H new ATOM 0 HB2 ALA A 29 5.712 -2.964 -1.791 1.00 0.00 H new ATOM 0 HB3 ALA A 29 6.801 -3.284 -0.420 1.00 0.00 H new ATOM 393 N ARG A 30 6.004 -3.337 2.159 1.00 0.00 N ATOM 394 CA ARG A 30 6.168 -3.930 3.480 1.00 0.00 C ATOM 395 C ARG A 30 4.927 -3.699 4.338 1.00 0.00 C ATOM 396 O ARG A 30 4.616 -4.494 5.225 1.00 0.00 O ATOM 397 CB ARG A 30 7.398 -3.345 4.176 1.00 0.00 C ATOM 398 CG ARG A 30 7.957 -4.235 5.274 1.00 0.00 C ATOM 399 CD ARG A 30 9.383 -3.847 5.633 1.00 0.00 C ATOM 400 NE ARG A 30 10.366 -4.563 4.825 1.00 0.00 N ATOM 401 CZ ARG A 30 11.661 -4.270 4.813 1.00 0.00 C ATOM 402 NH1 ARG A 30 12.128 -3.279 5.560 1.00 0.00 N ATOM 403 NH2 ARG A 30 12.494 -4.969 4.051 1.00 0.00 N ATOM 0 H ARG A 30 6.847 -2.901 1.785 1.00 0.00 H new ATOM 0 HA ARG A 30 6.307 -5.004 3.354 1.00 0.00 H new ATOM 0 HB2 ARG A 30 8.175 -3.167 3.433 1.00 0.00 H new ATOM 0 HB3 ARG A 30 7.137 -2.376 4.602 1.00 0.00 H new ATOM 0 HG2 ARG A 30 7.325 -4.163 6.159 1.00 0.00 H new ATOM 0 HG3 ARG A 30 7.933 -5.275 4.949 1.00 0.00 H new ATOM 0 HD2 ARG A 30 9.512 -2.774 5.494 1.00 0.00 H new ATOM 0 HD3 ARG A 30 9.560 -4.055 6.688 1.00 0.00 H new ATOM 0 HE ARG A 30 10.040 -5.330 4.237 1.00 0.00 H new ATOM 0 HH11 ARG A 30 11.492 -2.739 6.146 1.00 0.00 H new ATOM 0 HH12 ARG A 30 13.123 -3.057 5.548 1.00 0.00 H new ATOM 0 HH21 ARG A 30 12.139 -5.732 3.474 1.00 0.00 H new ATOM 0 HH22 ARG A 30 13.489 -4.743 4.042 1.00 0.00 H new ATOM 417 N HIS A 31 4.221 -2.606 4.066 1.00 0.00 N ATOM 418 CA HIS A 31 3.014 -2.270 4.813 1.00 0.00 C ATOM 419 C HIS A 31 1.785 -2.909 4.173 1.00 0.00 C ATOM 420 O HIS A 31 1.025 -3.614 4.837 1.00 0.00 O ATOM 421 CB HIS A 31 2.837 -0.753 4.882 1.00 0.00 C ATOM 422 CG HIS A 31 1.406 -0.321 4.981 1.00 0.00 C ATOM 423 ND1 HIS A 31 0.806 0.026 6.173 1.00 0.00 N ATOM 424 CD2 HIS A 31 0.456 -0.179 4.028 1.00 0.00 C ATOM 425 CE1 HIS A 31 -0.452 0.361 5.949 1.00 0.00 C ATOM 426 NE2 HIS A 31 -0.690 0.246 4.654 1.00 0.00 N ATOM 0 H HIS A 31 4.464 -1.938 3.334 1.00 0.00 H new ATOM 0 HA HIS A 31 3.121 -2.662 5.825 1.00 0.00 H new ATOM 0 HB2 HIS A 31 3.384 -0.370 5.744 1.00 0.00 H new ATOM 0 HB3 HIS A 31 3.283 -0.303 3.995 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.577 -0.365 2.971 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -1.165 0.675 6.697 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -1.580 0.441 4.195 1.00 0.00 H new ATOM 434 N GLN A 32 1.596 -2.657 2.882 1.00 0.00 N ATOM 435 CA GLN A 32 0.458 -3.206 2.155 1.00 0.00 C ATOM 436 C GLN A 32 0.245 -4.675 2.507 1.00 0.00 C ATOM 437 O GLN A 32 -0.838 -5.222 2.298 1.00 0.00 O ATOM 438 CB GLN A 32 0.670 -3.057 0.647 1.00 0.00 C ATOM 439 CG GLN A 32 0.680 -1.612 0.174 1.00 0.00 C ATOM 440 CD GLN A 32 0.843 -1.491 -1.328 1.00 0.00 C ATOM 441 OE1 GLN A 32 1.724 -2.307 -1.896 1.00 0.00 O flip ATOM 442 NE2 GLN A 32 0.185 -0.673 -1.971 1.00 0.00 N flip ATOM 0 H GLN A 32 2.216 -2.076 2.318 1.00 0.00 H new ATOM 0 HA GLN A 32 -0.432 -2.648 2.447 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.615 -3.527 0.373 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -0.118 -3.597 0.123 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.250 -1.129 0.475 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.491 -1.078 0.668 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.481 -0.066 -1.493 1.00 0.00 H new ATOM 0 HE22 GLN A 32 0.306 -0.603 -2.981 1.00 0.00 H new ATOM 451 N ARG A 33 1.284 -5.307 3.043 1.00 0.00 N ATOM 452 CA ARG A 33 1.210 -6.712 3.423 1.00 0.00 C ATOM 453 C ARG A 33 0.106 -6.940 4.452 1.00 0.00 C ATOM 454 O ARG A 33 -0.260 -8.080 4.742 1.00 0.00 O ATOM 455 CB ARG A 33 2.552 -7.181 3.988 1.00 0.00 C ATOM 456 CG ARG A 33 3.754 -6.641 3.230 1.00 0.00 C ATOM 457 CD ARG A 33 3.616 -6.868 1.733 1.00 0.00 C ATOM 458 NE ARG A 33 4.036 -8.210 1.341 1.00 0.00 N ATOM 459 CZ ARG A 33 5.298 -8.540 1.086 1.00 0.00 C ATOM 460 NH1 ARG A 33 6.257 -7.630 1.181 1.00 0.00 N ATOM 461 NH2 ARG A 33 5.602 -9.783 0.735 1.00 0.00 N ATOM 0 H ARG A 33 2.187 -4.868 3.224 1.00 0.00 H new ATOM 0 HA ARG A 33 0.976 -7.292 2.530 1.00 0.00 H new ATOM 0 HB2 ARG A 33 2.624 -6.875 5.032 1.00 0.00 H new ATOM 0 HB3 ARG A 33 2.583 -8.270 3.972 1.00 0.00 H new ATOM 0 HG2 ARG A 33 3.862 -5.575 3.429 1.00 0.00 H new ATOM 0 HG3 ARG A 33 4.661 -7.126 3.591 1.00 0.00 H new ATOM 0 HD2 ARG A 33 2.579 -6.712 1.437 1.00 0.00 H new ATOM 0 HD3 ARG A 33 4.214 -6.130 1.198 1.00 0.00 H new ATOM 0 HE ARG A 33 3.322 -8.934 1.258 1.00 0.00 H new ATOM 0 HH11 ARG A 33 6.027 -6.673 1.450 1.00 0.00 H new ATOM 0 HH12 ARG A 33 7.225 -7.886 0.985 1.00 0.00 H new ATOM 0 HH21 ARG A 33 4.867 -10.486 0.661 1.00 0.00 H new ATOM 0 HH22 ARG A 33 6.571 -10.035 0.539 1.00 0.00 H new ATOM 475 N ILE A 34 -0.420 -5.850 4.999 1.00 0.00 N ATOM 476 CA ILE A 34 -1.482 -5.931 5.994 1.00 0.00 C ATOM 477 C ILE A 34 -2.854 -5.776 5.347 1.00 0.00 C ATOM 478 O ILE A 34 -3.878 -5.770 6.031 1.00 0.00 O ATOM 479 CB ILE A 34 -1.316 -4.856 7.084 1.00 0.00 C ATOM 480 CG1 ILE A 34 -2.186 -3.638 6.766 1.00 0.00 C ATOM 481 CG2 ILE A 34 0.145 -4.451 7.210 1.00 0.00 C ATOM 482 CD1 ILE A 34 -2.058 -3.160 5.336 1.00 0.00 C ATOM 0 H ILE A 34 -0.128 -4.900 4.770 1.00 0.00 H new ATOM 0 HA ILE A 34 -1.409 -6.917 6.454 1.00 0.00 H new ATOM 0 HB ILE A 34 -1.641 -5.273 8.037 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -3.229 -3.884 6.966 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -1.916 -2.824 7.438 1.00 0.00 H new ATOM 0 HG21 ILE A 34 0.246 -3.691 7.984 1.00 0.00 H new ATOM 0 HG22 ILE A 34 0.742 -5.323 7.477 1.00 0.00 H new ATOM 0 HG23 ILE A 34 0.495 -4.049 6.259 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -2.702 -2.294 5.183 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -1.023 -2.882 5.137 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -2.356 -3.959 4.657 1.00 0.00 H new