USER MOD reduce.3.24.130724 H: found=0, std=0, add=143, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 144 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 26 LYS NZ :NH3+ -162:sc= 0.75 (180deg=0) USER MOD Set 1.2: A 29 GLN : amide:sc= 0.614 K(o=1.4,f=-1.5) USER MOD Single : A 16 ASN :FLIP amide:sc= -0.437 F(o=-1.1,f=-0.44) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 18 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ -121:sc= -0.688 (180deg=-2.81!) USER MOD ----------------------------------------------------------------- ATOM 224 N LEU A 15 2.972 1.242 4.336 1.00 0.00 N ATOM 225 CA LEU A 15 4.179 0.941 3.487 1.00 0.00 C ATOM 226 C LEU A 15 5.246 2.028 3.714 1.00 0.00 C ATOM 227 O LEU A 15 6.215 1.783 4.412 1.00 0.00 O ATOM 228 CB LEU A 15 3.788 0.848 1.978 1.00 0.00 C ATOM 229 CG LEU A 15 2.323 0.425 1.796 1.00 0.00 C ATOM 230 CD1 LEU A 15 1.418 1.651 1.874 1.00 0.00 C ATOM 231 CD2 LEU A 15 2.138 -0.264 0.442 1.00 0.00 C ATOM 0 HA LEU A 15 4.589 -0.026 3.779 1.00 0.00 H new ATOM 0 HB2 LEU A 15 3.950 1.814 1.500 1.00 0.00 H new ATOM 0 HB3 LEU A 15 4.439 0.131 1.477 1.00 0.00 H new ATOM 0 HG LEU A 15 2.057 -0.273 2.590 1.00 0.00 H new ATOM 0 HD11 LEU A 15 0.380 1.346 1.744 1.00 0.00 H new ATOM 0 HD12 LEU A 15 1.537 2.130 2.846 1.00 0.00 H new ATOM 0 HD13 LEU A 15 1.690 2.355 1.087 1.00 0.00 H new ATOM 0 HD21 LEU A 15 1.096 -0.560 0.324 1.00 0.00 H new ATOM 0 HD22 LEU A 15 2.413 0.424 -0.357 1.00 0.00 H new ATOM 0 HD23 LEU A 15 2.774 -1.148 0.394 1.00 0.00 H new ATOM 243 N ASN A 16 5.075 3.224 3.150 1.00 0.00 N ATOM 244 CA ASN A 16 6.098 4.325 3.358 1.00 0.00 C ATOM 245 C ASN A 16 5.604 5.694 2.789 1.00 0.00 C ATOM 246 O ASN A 16 5.115 6.516 3.546 1.00 0.00 O ATOM 247 CB ASN A 16 7.457 3.880 2.737 1.00 0.00 C ATOM 248 CG ASN A 16 8.374 5.073 2.422 1.00 0.00 C ATOM 249 OD1 ASN A 16 8.704 5.311 1.182 1.00 0.00 O flip ATOM 250 ND2 ASN A 16 8.787 5.794 3.308 1.00 0.00 N flip ATOM 0 H ASN A 16 4.281 3.479 2.563 1.00 0.00 H new ATOM 0 HA ASN A 16 6.239 4.485 4.427 1.00 0.00 H new ATOM 0 HB2 ASN A 16 7.965 3.206 3.427 1.00 0.00 H new ATOM 0 HB3 ASN A 16 7.269 3.318 1.822 1.00 0.00 H new ATOM 0 HD21 ASN A 16 8.530 5.609 4.278 1.00 0.00 H new ATOM 0 HD22 ASN A 16 9.391 6.584 3.082 1.00 0.00 H new ATOM 257 N SER A 17 5.754 5.959 1.489 1.00 0.00 N ATOM 258 CA SER A 17 5.329 7.291 0.911 1.00 0.00 C ATOM 259 C SER A 17 4.674 7.082 -0.463 1.00 0.00 C ATOM 260 O SER A 17 3.470 7.200 -0.575 1.00 0.00 O ATOM 261 CB SER A 17 6.554 8.209 0.783 1.00 0.00 C ATOM 262 OG SER A 17 6.979 8.613 2.080 1.00 0.00 O ATOM 0 H SER A 17 6.152 5.308 0.812 1.00 0.00 H new ATOM 0 HA SER A 17 4.602 7.758 1.575 1.00 0.00 H new ATOM 0 HB2 SER A 17 7.362 7.687 0.270 1.00 0.00 H new ATOM 0 HB3 SER A 17 6.306 9.083 0.181 1.00 0.00 H new ATOM 0 HG SER A 17 7.762 9.197 2.001 1.00 0.00 H new ATOM 268 N MET A 18 5.440 6.731 -1.499 1.00 0.00 N ATOM 269 CA MET A 18 4.817 6.460 -2.850 1.00 0.00 C ATOM 270 C MET A 18 4.054 5.129 -2.737 1.00 0.00 C ATOM 271 O MET A 18 2.918 5.020 -3.147 1.00 0.00 O ATOM 272 CB MET A 18 5.882 6.378 -3.943 1.00 0.00 C ATOM 273 CG MET A 18 5.230 6.759 -5.274 1.00 0.00 C ATOM 274 SD MET A 18 6.365 6.398 -6.639 1.00 0.00 S ATOM 275 CE MET A 18 6.975 8.083 -6.892 1.00 0.00 C ATOM 0 H MET A 18 6.454 6.624 -1.461 1.00 0.00 H new ATOM 0 HA MET A 18 4.144 7.272 -3.126 1.00 0.00 H new ATOM 0 HB2 MET A 18 6.710 7.051 -3.719 1.00 0.00 H new ATOM 0 HB3 MET A 18 6.295 5.371 -3.996 1.00 0.00 H new ATOM 0 HG2 MET A 18 4.300 6.205 -5.406 1.00 0.00 H new ATOM 0 HG3 MET A 18 4.973 7.818 -5.273 1.00 0.00 H new ATOM 0 HE1 MET A 18 7.701 8.089 -7.705 1.00 0.00 H new ATOM 0 HE2 MET A 18 6.141 8.738 -7.146 1.00 0.00 H new ATOM 0 HE3 MET A 18 7.451 8.439 -5.978 1.00 0.00 H new ATOM 285 N GLU A 19 4.661 4.154 -2.085 1.00 0.00 N ATOM 286 CA GLU A 19 3.970 2.844 -1.795 1.00 0.00 C ATOM 287 C GLU A 19 2.712 3.172 -0.931 1.00 0.00 C ATOM 288 O GLU A 19 1.678 2.544 -1.064 1.00 0.00 O ATOM 289 CB GLU A 19 4.920 1.873 -1.033 1.00 0.00 C ATOM 290 CG GLU A 19 5.796 2.621 0.006 1.00 0.00 C ATOM 291 CD GLU A 19 7.213 2.828 -0.540 1.00 0.00 C ATOM 292 OE1 GLU A 19 7.408 3.764 -1.299 1.00 0.00 O ATOM 293 OE2 GLU A 19 8.086 2.076 -0.156 1.00 0.00 O ATOM 0 H GLU A 19 5.618 4.211 -1.737 1.00 0.00 H new ATOM 0 HA GLU A 19 3.684 2.348 -2.723 1.00 0.00 H new ATOM 0 HB2 GLU A 19 4.329 1.109 -0.528 1.00 0.00 H new ATOM 0 HB3 GLU A 19 5.563 1.358 -1.747 1.00 0.00 H new ATOM 0 HG2 GLU A 19 5.346 3.585 0.243 1.00 0.00 H new ATOM 0 HG3 GLU A 19 5.837 2.051 0.934 1.00 0.00 H new ATOM 300 N ARG A 20 2.802 4.226 -0.110 1.00 0.00 N ATOM 301 CA ARG A 20 1.652 4.722 0.729 1.00 0.00 C ATOM 302 C ARG A 20 0.919 5.884 -0.032 1.00 0.00 C ATOM 303 O ARG A 20 0.347 6.784 0.567 1.00 0.00 O ATOM 304 CB ARG A 20 2.243 5.265 2.031 1.00 0.00 C ATOM 305 CG ARG A 20 1.557 4.661 3.267 1.00 0.00 C ATOM 306 CD ARG A 20 0.352 5.510 3.672 1.00 0.00 C ATOM 307 NE ARG A 20 0.809 6.832 4.209 1.00 0.00 N ATOM 308 CZ ARG A 20 0.751 7.909 3.462 1.00 0.00 C ATOM 309 NH1 ARG A 20 -0.412 8.382 3.083 1.00 0.00 N ATOM 310 NH2 ARG A 20 1.860 8.505 3.091 1.00 0.00 N ATOM 0 H ARG A 20 3.657 4.770 0.006 1.00 0.00 H new ATOM 0 HA ARG A 20 0.939 3.922 0.927 1.00 0.00 H new ATOM 0 HB2 ARG A 20 3.310 5.046 2.065 1.00 0.00 H new ATOM 0 HB3 ARG A 20 2.140 6.350 2.052 1.00 0.00 H new ATOM 0 HG2 ARG A 20 1.237 3.642 3.052 1.00 0.00 H new ATOM 0 HG3 ARG A 20 2.265 4.605 4.094 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -0.299 5.664 2.812 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -0.235 4.986 4.426 1.00 0.00 H new ATOM 0 HE ARG A 20 1.168 6.895 5.162 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -1.271 7.913 3.369 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -0.457 9.219 2.502 1.00 0.00 H new ATOM 0 HH21 ARG A 20 2.763 8.131 3.383 1.00 0.00 H new ATOM 0 HH22 ARG A 20 1.819 9.343 2.510 1.00 0.00 H new ATOM 324 N VAL A 21 0.900 5.809 -1.344 1.00 0.00 N ATOM 325 CA VAL A 21 0.175 6.804 -2.221 1.00 0.00 C ATOM 326 C VAL A 21 -0.722 6.022 -3.226 1.00 0.00 C ATOM 327 O VAL A 21 -1.827 6.436 -3.519 1.00 0.00 O ATOM 328 CB VAL A 21 1.184 7.754 -2.945 1.00 0.00 C ATOM 329 CG1 VAL A 21 1.548 7.283 -4.363 1.00 0.00 C ATOM 330 CG2 VAL A 21 0.550 9.139 -3.048 1.00 0.00 C ATOM 0 H VAL A 21 1.374 5.073 -1.867 1.00 0.00 H new ATOM 0 HA VAL A 21 -0.461 7.444 -1.609 1.00 0.00 H new ATOM 0 HB VAL A 21 2.102 7.761 -2.358 1.00 0.00 H new ATOM 0 HG11 VAL A 21 2.251 7.985 -4.810 1.00 0.00 H new ATOM 0 HG12 VAL A 21 2.005 6.295 -4.312 1.00 0.00 H new ATOM 0 HG13 VAL A 21 0.646 7.235 -4.973 1.00 0.00 H new ATOM 0 HG21 VAL A 21 1.239 9.818 -3.551 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -0.376 9.074 -3.619 1.00 0.00 H new ATOM 0 HG23 VAL A 21 0.334 9.516 -2.048 1.00 0.00 H new ATOM 340 N GLU A 22 -0.252 4.887 -3.728 1.00 0.00 N ATOM 341 CA GLU A 22 -1.050 4.044 -4.671 1.00 0.00 C ATOM 342 C GLU A 22 -2.035 3.174 -3.864 1.00 0.00 C ATOM 343 O GLU A 22 -3.168 2.977 -4.264 1.00 0.00 O ATOM 344 CB GLU A 22 -0.086 3.132 -5.430 1.00 0.00 C ATOM 345 CG GLU A 22 0.111 3.643 -6.866 1.00 0.00 C ATOM 346 CD GLU A 22 0.819 5.008 -6.849 1.00 0.00 C ATOM 347 OE1 GLU A 22 2.036 5.024 -6.754 1.00 0.00 O ATOM 348 OE2 GLU A 22 0.129 6.012 -6.927 1.00 0.00 O ATOM 0 H GLU A 22 0.672 4.512 -3.512 1.00 0.00 H new ATOM 0 HA GLU A 22 -1.605 4.675 -5.365 1.00 0.00 H new ATOM 0 HB2 GLU A 22 0.874 3.096 -4.914 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -0.476 2.114 -5.449 1.00 0.00 H new ATOM 0 HG2 GLU A 22 0.700 2.926 -7.438 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -0.854 3.732 -7.364 1.00 0.00 H new ATOM 355 N TRP A 23 -1.582 2.672 -2.719 1.00 0.00 N ATOM 356 CA TRP A 23 -2.421 1.820 -1.789 1.00 0.00 C ATOM 357 C TRP A 23 -3.808 2.476 -1.528 1.00 0.00 C ATOM 358 O TRP A 23 -4.816 1.804 -1.420 1.00 0.00 O ATOM 359 CB TRP A 23 -1.626 1.710 -0.448 1.00 0.00 C ATOM 360 CG TRP A 23 -1.821 2.934 0.406 1.00 0.00 C ATOM 361 CD1 TRP A 23 -1.295 4.111 0.153 1.00 0.00 C ATOM 362 CD2 TRP A 23 -2.631 3.112 1.585 1.00 0.00 C ATOM 363 NE1 TRP A 23 -1.711 5.009 1.121 1.00 0.00 N ATOM 364 CE2 TRP A 23 -2.513 4.421 2.047 1.00 0.00 C ATOM 365 CE3 TRP A 23 -3.413 2.252 2.279 1.00 0.00 C ATOM 366 CZ2 TRP A 23 -3.167 4.860 3.196 1.00 0.00 C ATOM 367 CZ3 TRP A 23 -4.088 2.647 3.443 1.00 0.00 C ATOM 368 CH2 TRP A 23 -3.955 3.959 3.912 1.00 0.00 C ATOM 0 H TRP A 23 -0.631 2.826 -2.383 1.00 0.00 H new ATOM 0 HA TRP A 23 -2.605 0.841 -2.231 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -1.953 0.826 0.100 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -0.565 1.578 -0.661 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -0.643 4.341 -0.677 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -1.447 5.994 1.137 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -3.520 1.236 1.927 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -3.065 5.883 3.527 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -4.708 1.941 3.976 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -4.456 4.270 4.817 1.00 0.00 H new ATOM 379 N LEU A 24 -3.804 3.788 -1.389 1.00 0.00 N ATOM 380 CA LEU A 24 -5.008 4.585 -1.084 1.00 0.00 C ATOM 381 C LEU A 24 -5.861 4.793 -2.332 1.00 0.00 C ATOM 382 O LEU A 24 -7.077 4.855 -2.227 1.00 0.00 O ATOM 383 CB LEU A 24 -4.553 5.896 -0.422 1.00 0.00 C ATOM 384 CG LEU A 24 -4.069 6.927 -1.461 1.00 0.00 C ATOM 385 CD1 LEU A 24 -5.255 7.730 -2.022 1.00 0.00 C ATOM 386 CD2 LEU A 24 -3.075 7.883 -0.802 1.00 0.00 C ATOM 0 H LEU A 24 -2.959 4.351 -1.483 1.00 0.00 H new ATOM 0 HA LEU A 24 -5.658 4.057 -0.386 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -5.378 6.318 0.152 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -3.749 5.686 0.283 1.00 0.00 H new ATOM 0 HG LEU A 24 -3.587 6.396 -2.282 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -4.892 8.452 -2.753 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -5.960 7.051 -2.501 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -5.755 8.257 -1.209 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -2.731 8.613 -1.535 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -3.561 8.400 0.025 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -2.222 7.318 -0.425 1.00 0.00 H new ATOM 398 N ARG A 25 -5.254 4.827 -3.511 1.00 0.00 N ATOM 399 CA ARG A 25 -6.060 4.934 -4.765 1.00 0.00 C ATOM 400 C ARG A 25 -6.965 3.666 -4.852 1.00 0.00 C ATOM 401 O ARG A 25 -8.069 3.723 -5.363 1.00 0.00 O ATOM 402 CB ARG A 25 -5.126 5.020 -5.985 1.00 0.00 C ATOM 403 CG ARG A 25 -4.651 6.471 -6.168 1.00 0.00 C ATOM 404 CD ARG A 25 -3.241 6.494 -6.774 1.00 0.00 C ATOM 405 NE ARG A 25 -3.317 6.227 -8.245 1.00 0.00 N ATOM 406 CZ ARG A 25 -2.566 5.300 -8.785 1.00 0.00 C ATOM 407 NH1 ARG A 25 -2.910 4.040 -8.681 1.00 0.00 N ATOM 408 NH2 ARG A 25 -1.476 5.638 -9.430 1.00 0.00 N ATOM 0 H ARG A 25 -4.244 4.785 -3.647 1.00 0.00 H new ATOM 0 HA ARG A 25 -6.675 5.834 -4.755 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -4.269 4.361 -5.847 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -5.648 4.682 -6.880 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -5.342 7.009 -6.817 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -4.650 6.985 -5.207 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -2.774 7.462 -6.595 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -2.615 5.744 -6.291 1.00 0.00 H new ATOM 0 HE ARG A 25 -3.955 6.768 -8.828 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -3.761 3.783 -8.180 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -2.327 3.316 -9.101 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -1.215 6.621 -9.510 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -0.889 4.918 -9.852 1.00 0.00 H new ATOM 422 N LYS A 26 -6.500 2.536 -4.293 1.00 0.00 N ATOM 423 CA LYS A 26 -7.304 1.265 -4.259 1.00 0.00 C ATOM 424 C LYS A 26 -7.824 0.971 -2.811 1.00 0.00 C ATOM 425 O LYS A 26 -8.383 -0.087 -2.570 1.00 0.00 O ATOM 426 CB LYS A 26 -6.414 0.102 -4.737 1.00 0.00 C ATOM 427 CG LYS A 26 -6.671 -0.172 -6.224 1.00 0.00 C ATOM 428 CD LYS A 26 -7.833 -1.169 -6.378 1.00 0.00 C ATOM 429 CE LYS A 26 -7.457 -2.260 -7.391 1.00 0.00 C ATOM 430 NZ LYS A 26 -6.616 -3.305 -6.727 1.00 0.00 N ATOM 0 H LYS A 26 -5.581 2.459 -3.857 1.00 0.00 H new ATOM 0 HA LYS A 26 -8.168 1.373 -4.914 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -5.364 0.347 -4.579 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -6.624 -0.793 -4.151 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -6.908 0.759 -6.739 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -5.771 -0.574 -6.690 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -8.066 -1.621 -5.414 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -8.730 -0.646 -6.710 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -8.359 -2.714 -7.801 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -6.913 -1.820 -8.227 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -6.118 -3.861 -7.451 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -5.921 -2.847 -6.104 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -7.224 -3.934 -6.164 1.00 0.00 H new ATOM 444 N LYS A 27 -7.669 1.903 -1.856 1.00 0.00 N ATOM 445 CA LYS A 27 -8.176 1.693 -0.437 1.00 0.00 C ATOM 446 C LYS A 27 -9.702 1.453 -0.471 1.00 0.00 C ATOM 447 O LYS A 27 -10.213 0.598 0.234 1.00 0.00 O ATOM 448 CB LYS A 27 -7.909 2.952 0.420 1.00 0.00 C ATOM 449 CG LYS A 27 -6.567 2.854 1.186 1.00 0.00 C ATOM 450 CD LYS A 27 -6.174 4.185 1.897 1.00 0.00 C ATOM 451 CE LYS A 27 -7.116 5.375 1.614 1.00 0.00 C ATOM 452 NZ LYS A 27 -8.422 5.222 2.341 1.00 0.00 N ATOM 0 H LYS A 27 -7.210 2.801 -2.009 1.00 0.00 H new ATOM 0 HA LYS A 27 -7.658 0.836 -0.006 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -7.897 3.833 -0.222 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -8.724 3.087 1.131 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -6.636 2.058 1.928 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -5.777 2.573 0.490 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -6.145 4.011 2.973 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -5.164 4.459 1.591 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -6.634 6.304 1.919 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -7.300 5.449 0.542 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -9.203 5.214 1.654 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -8.420 4.329 2.873 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -8.548 6.017 2.999 1.00 0.00 H new ATOM 466 N LEU A 28 -10.420 2.206 -1.305 1.00 0.00 N ATOM 467 CA LEU A 28 -11.916 2.049 -1.436 1.00 0.00 C ATOM 468 C LEU A 28 -12.264 0.627 -1.928 1.00 0.00 C ATOM 469 O LEU A 28 -13.273 0.074 -1.529 1.00 0.00 O ATOM 470 CB LEU A 28 -12.459 3.082 -2.438 1.00 0.00 C ATOM 471 CG LEU A 28 -12.561 4.464 -1.768 1.00 0.00 C ATOM 472 CD1 LEU A 28 -11.422 5.365 -2.255 1.00 0.00 C ATOM 473 CD2 LEU A 28 -13.904 5.108 -2.127 1.00 0.00 C ATOM 0 H LEU A 28 -10.020 2.929 -1.904 1.00 0.00 H new ATOM 0 HA LEU A 28 -12.372 2.210 -0.459 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -11.803 3.138 -3.307 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -13.439 2.770 -2.798 1.00 0.00 H new ATOM 0 HG LEU A 28 -12.488 4.343 -0.687 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -11.501 6.341 -1.777 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -10.464 4.911 -1.999 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -11.489 5.484 -3.336 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -13.977 6.087 -1.653 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -13.975 5.223 -3.209 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -14.717 4.473 -1.775 1.00 0.00 H new ATOM 485 N GLN A 29 -11.420 0.034 -2.772 1.00 0.00 N ATOM 486 CA GLN A 29 -11.658 -1.365 -3.283 1.00 0.00 C ATOM 487 C GLN A 29 -11.778 -2.347 -2.092 1.00 0.00 C ATOM 488 O GLN A 29 -12.619 -3.230 -2.105 1.00 0.00 O ATOM 489 CB GLN A 29 -10.477 -1.775 -4.183 1.00 0.00 C ATOM 490 CG GLN A 29 -10.780 -3.100 -4.900 1.00 0.00 C ATOM 491 CD GLN A 29 -9.657 -4.114 -4.629 1.00 0.00 C ATOM 492 OE1 GLN A 29 -8.952 -4.503 -5.536 1.00 0.00 O ATOM 493 NE2 GLN A 29 -9.457 -4.565 -3.417 1.00 0.00 N ATOM 0 H GLN A 29 -10.570 0.472 -3.127 1.00 0.00 H new ATOM 0 HA GLN A 29 -12.585 -1.395 -3.856 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -10.284 -0.993 -4.918 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -9.573 -1.878 -3.582 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -11.733 -3.500 -4.555 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -10.876 -2.929 -5.972 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -10.046 -4.242 -2.649 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -8.712 -5.239 -3.240 1.00 0.00 H new