USER MOD reduce.3.24.130724 H: found=0, std=0, add=143, rem=0, adj=3 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 16 ASN : amide:sc= -0.326 K(o=-0.32,f=-4!) USER MOD Set 1.2: A 17 SER OG : rot 180:sc= 0.0024 USER MOD Single : A 18 MET CE :methyl -171:sc= 0 (180deg=-0.106) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ -164:sc= 0 (180deg=-0.278) USER MOD Single : A 29 GLN : amide:sc= -1.18 K(o=-1.2,f=-2.9) USER MOD ----------------------------------------------------------------- ATOM 224 N LEU A 15 4.203 -0.818 4.577 1.00 0.00 N ATOM 225 CA LEU A 15 4.916 -0.582 3.272 1.00 0.00 C ATOM 226 C LEU A 15 5.836 0.667 3.421 1.00 0.00 C ATOM 227 O LEU A 15 6.309 0.947 4.514 1.00 0.00 O ATOM 228 CB LEU A 15 3.895 -0.461 2.091 1.00 0.00 C ATOM 229 CG LEU A 15 2.621 0.309 2.490 1.00 0.00 C ATOM 230 CD1 LEU A 15 2.818 1.800 2.270 1.00 0.00 C ATOM 231 CD2 LEU A 15 1.448 -0.188 1.637 1.00 0.00 C ATOM 0 HA LEU A 15 5.548 -1.435 3.026 1.00 0.00 H new ATOM 0 HB2 LEU A 15 4.373 0.044 1.252 1.00 0.00 H new ATOM 0 HB3 LEU A 15 3.621 -1.459 1.748 1.00 0.00 H new ATOM 0 HG LEU A 15 2.411 0.136 3.545 1.00 0.00 H new ATOM 0 HD11 LEU A 15 1.911 2.333 2.556 1.00 0.00 H new ATOM 0 HD12 LEU A 15 3.652 2.151 2.879 1.00 0.00 H new ATOM 0 HD13 LEU A 15 3.033 1.987 1.218 1.00 0.00 H new ATOM 0 HD21 LEU A 15 0.543 0.352 1.913 1.00 0.00 H new ATOM 0 HD22 LEU A 15 1.666 -0.016 0.583 1.00 0.00 H new ATOM 0 HD23 LEU A 15 1.300 -1.254 1.807 1.00 0.00 H new ATOM 243 N ASN A 16 6.116 1.397 2.356 1.00 0.00 N ATOM 244 CA ASN A 16 7.017 2.597 2.438 1.00 0.00 C ATOM 245 C ASN A 16 6.208 3.903 2.164 1.00 0.00 C ATOM 246 O ASN A 16 5.041 3.984 2.514 1.00 0.00 O ATOM 247 CB ASN A 16 8.197 2.398 1.442 1.00 0.00 C ATOM 248 CG ASN A 16 7.698 2.276 -0.012 1.00 0.00 C ATOM 249 OD1 ASN A 16 7.454 3.266 -0.671 1.00 0.00 O ATOM 250 ND2 ASN A 16 7.544 1.096 -0.543 1.00 0.00 N ATOM 0 H ASN A 16 5.752 1.206 1.423 1.00 0.00 H new ATOM 0 HA ASN A 16 7.432 2.700 3.441 1.00 0.00 H new ATOM 0 HB2 ASN A 16 8.887 3.238 1.521 1.00 0.00 H new ATOM 0 HB3 ASN A 16 8.755 1.501 1.712 1.00 0.00 H new ATOM 0 HD21 ASN A 16 7.220 1.009 -1.506 1.00 0.00 H new ATOM 0 HD22 ASN A 16 7.747 0.260 0.005 1.00 0.00 H new ATOM 257 N SER A 17 6.820 4.921 1.573 1.00 0.00 N ATOM 258 CA SER A 17 6.108 6.222 1.299 1.00 0.00 C ATOM 259 C SER A 17 5.306 6.143 -0.015 1.00 0.00 C ATOM 260 O SER A 17 4.108 6.375 -0.007 1.00 0.00 O ATOM 261 CB SER A 17 7.126 7.374 1.221 1.00 0.00 C ATOM 262 OG SER A 17 8.194 7.022 0.340 1.00 0.00 O ATOM 0 H SER A 17 7.793 4.901 1.267 1.00 0.00 H new ATOM 0 HA SER A 17 5.413 6.410 2.117 1.00 0.00 H new ATOM 0 HB2 SER A 17 6.635 8.281 0.867 1.00 0.00 H new ATOM 0 HB3 SER A 17 7.519 7.591 2.214 1.00 0.00 H new ATOM 0 HG SER A 17 8.837 7.760 0.294 1.00 0.00 H new ATOM 268 N MET A 18 5.947 5.816 -1.137 1.00 0.00 N ATOM 269 CA MET A 18 5.201 5.721 -2.446 1.00 0.00 C ATOM 270 C MET A 18 4.192 4.561 -2.397 1.00 0.00 C ATOM 271 O MET A 18 3.104 4.680 -2.923 1.00 0.00 O ATOM 272 CB MET A 18 6.161 5.524 -3.621 1.00 0.00 C ATOM 273 CG MET A 18 5.488 6.056 -4.892 1.00 0.00 C ATOM 274 SD MET A 18 6.504 5.653 -6.335 1.00 0.00 S ATOM 275 CE MET A 18 5.516 4.260 -6.935 1.00 0.00 C ATOM 0 H MET A 18 6.945 5.614 -1.195 1.00 0.00 H new ATOM 0 HA MET A 18 4.668 6.660 -2.596 1.00 0.00 H new ATOM 0 HB2 MET A 18 7.097 6.052 -3.438 1.00 0.00 H new ATOM 0 HB3 MET A 18 6.408 4.469 -3.736 1.00 0.00 H new ATOM 0 HG2 MET A 18 4.496 5.618 -5.000 1.00 0.00 H new ATOM 0 HG3 MET A 18 5.354 7.135 -4.820 1.00 0.00 H new ATOM 0 HE1 MET A 18 6.051 3.753 -7.738 1.00 0.00 H new ATOM 0 HE2 MET A 18 5.340 3.560 -6.118 1.00 0.00 H new ATOM 0 HE3 MET A 18 4.561 4.627 -7.311 1.00 0.00 H new ATOM 285 N GLU A 19 4.515 3.463 -1.726 1.00 0.00 N ATOM 286 CA GLU A 19 3.528 2.334 -1.594 1.00 0.00 C ATOM 287 C GLU A 19 2.282 2.849 -0.830 1.00 0.00 C ATOM 288 O GLU A 19 1.175 2.391 -1.061 1.00 0.00 O ATOM 289 CB GLU A 19 4.154 1.183 -0.818 1.00 0.00 C ATOM 290 CG GLU A 19 4.562 0.069 -1.779 1.00 0.00 C ATOM 291 CD GLU A 19 4.751 -1.231 -0.995 1.00 0.00 C ATOM 292 OE1 GLU A 19 5.842 -1.447 -0.492 1.00 0.00 O ATOM 293 OE2 GLU A 19 3.797 -1.982 -0.900 1.00 0.00 O ATOM 0 H GLU A 19 5.414 3.306 -1.270 1.00 0.00 H new ATOM 0 HA GLU A 19 3.243 1.980 -2.585 1.00 0.00 H new ATOM 0 HB2 GLU A 19 5.025 1.536 -0.266 1.00 0.00 H new ATOM 0 HB3 GLU A 19 3.445 0.800 -0.084 1.00 0.00 H new ATOM 0 HG2 GLU A 19 3.799 -0.063 -2.546 1.00 0.00 H new ATOM 0 HG3 GLU A 19 5.486 0.336 -2.292 1.00 0.00 H new ATOM 300 N ARG A 20 2.468 3.842 0.046 1.00 0.00 N ATOM 301 CA ARG A 20 1.323 4.456 0.805 1.00 0.00 C ATOM 302 C ARG A 20 0.685 5.628 -0.025 1.00 0.00 C ATOM 303 O ARG A 20 0.005 6.489 0.513 1.00 0.00 O ATOM 304 CB ARG A 20 1.843 5.004 2.134 1.00 0.00 C ATOM 305 CG ARG A 20 1.063 4.384 3.303 1.00 0.00 C ATOM 306 CD ARG A 20 1.466 5.057 4.619 1.00 0.00 C ATOM 307 NE ARG A 20 2.916 4.801 4.916 1.00 0.00 N ATOM 308 CZ ARG A 20 3.282 3.789 5.672 1.00 0.00 C ATOM 309 NH1 ARG A 20 2.802 3.664 6.889 1.00 0.00 N ATOM 310 NH2 ARG A 20 4.145 2.916 5.213 1.00 0.00 N ATOM 0 H ARG A 20 3.379 4.248 0.260 1.00 0.00 H new ATOM 0 HA ARG A 20 0.563 3.695 0.983 1.00 0.00 H new ATOM 0 HB2 ARG A 20 2.905 4.782 2.237 1.00 0.00 H new ATOM 0 HB3 ARG A 20 1.741 6.089 2.154 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -0.008 4.501 3.139 1.00 0.00 H new ATOM 0 HG3 ARG A 20 1.262 3.314 3.357 1.00 0.00 H new ATOM 0 HD2 ARG A 20 1.285 6.130 4.556 1.00 0.00 H new ATOM 0 HD3 ARG A 20 0.849 4.677 5.433 1.00 0.00 H new ATOM 0 HE ARG A 20 3.626 5.420 4.526 1.00 0.00 H new ATOM 0 HH11 ARG A 20 2.143 4.353 7.251 1.00 0.00 H new ATOM 0 HH12 ARG A 20 3.089 2.878 7.472 1.00 0.00 H new ATOM 0 HH21 ARG A 20 4.529 3.024 4.274 1.00 0.00 H new ATOM 0 HH22 ARG A 20 4.433 2.129 5.795 1.00 0.00 H new ATOM 324 N VAL A 21 0.852 5.606 -1.331 1.00 0.00 N ATOM 325 CA VAL A 21 0.219 6.614 -2.251 1.00 0.00 C ATOM 326 C VAL A 21 -0.696 5.853 -3.259 1.00 0.00 C ATOM 327 O VAL A 21 -1.730 6.354 -3.645 1.00 0.00 O ATOM 328 CB VAL A 21 1.308 7.467 -2.972 1.00 0.00 C ATOM 329 CG1 VAL A 21 1.791 6.827 -4.283 1.00 0.00 C ATOM 330 CG2 VAL A 21 0.725 8.846 -3.287 1.00 0.00 C ATOM 0 H VAL A 21 1.419 4.908 -1.812 1.00 0.00 H new ATOM 0 HA VAL A 21 -0.391 7.315 -1.681 1.00 0.00 H new ATOM 0 HB VAL A 21 2.166 7.536 -2.303 1.00 0.00 H new ATOM 0 HG11 VAL A 21 2.548 7.464 -4.741 1.00 0.00 H new ATOM 0 HG12 VAL A 21 2.220 5.847 -4.073 1.00 0.00 H new ATOM 0 HG13 VAL A 21 0.949 6.716 -4.966 1.00 0.00 H new ATOM 0 HG21 VAL A 21 1.477 9.452 -3.792 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -0.145 8.734 -3.934 1.00 0.00 H new ATOM 0 HG23 VAL A 21 0.427 9.335 -2.360 1.00 0.00 H new ATOM 340 N GLU A 22 -0.315 4.640 -3.657 1.00 0.00 N ATOM 341 CA GLU A 22 -1.125 3.800 -4.602 1.00 0.00 C ATOM 342 C GLU A 22 -2.207 3.035 -3.816 1.00 0.00 C ATOM 343 O GLU A 22 -3.344 2.952 -4.240 1.00 0.00 O ATOM 344 CB GLU A 22 -0.183 2.778 -5.241 1.00 0.00 C ATOM 345 CG GLU A 22 0.159 3.188 -6.681 1.00 0.00 C ATOM 346 CD GLU A 22 0.974 4.490 -6.680 1.00 0.00 C ATOM 347 OE1 GLU A 22 2.165 4.427 -6.420 1.00 0.00 O ATOM 348 OE2 GLU A 22 0.387 5.531 -6.932 1.00 0.00 O ATOM 0 H GLU A 22 0.551 4.196 -3.350 1.00 0.00 H new ATOM 0 HA GLU A 22 -1.597 4.431 -5.355 1.00 0.00 H new ATOM 0 HB2 GLU A 22 0.731 2.699 -4.652 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -0.650 1.793 -5.238 1.00 0.00 H new ATOM 0 HG2 GLU A 22 0.727 2.395 -7.168 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -0.757 3.324 -7.256 1.00 0.00 H new ATOM 355 N TRP A 23 -1.830 2.486 -2.665 1.00 0.00 N ATOM 356 CA TRP A 23 -2.773 1.719 -1.760 1.00 0.00 C ATOM 357 C TRP A 23 -4.078 2.521 -1.519 1.00 0.00 C ATOM 358 O TRP A 23 -5.147 1.964 -1.385 1.00 0.00 O ATOM 359 CB TRP A 23 -2.024 1.511 -0.405 1.00 0.00 C ATOM 360 CG TRP A 23 -2.173 2.711 0.491 1.00 0.00 C ATOM 361 CD1 TRP A 23 -1.523 3.834 0.341 1.00 0.00 C ATOM 362 CD2 TRP A 23 -3.073 2.923 1.594 1.00 0.00 C ATOM 363 NE1 TRP A 23 -1.907 4.719 1.343 1.00 0.00 N ATOM 364 CE2 TRP A 23 -2.859 4.184 2.147 1.00 0.00 C ATOM 365 CE3 TRP A 23 -4.002 2.123 2.154 1.00 0.00 C ATOM 366 CZ2 TRP A 23 -3.567 4.632 3.260 1.00 0.00 C ATOM 367 CZ3 TRP A 23 -4.746 2.532 3.270 1.00 0.00 C ATOM 368 CH2 TRP A 23 -4.518 3.791 3.835 1.00 0.00 C ATOM 0 H TRP A 23 -0.876 2.542 -2.308 1.00 0.00 H new ATOM 0 HA TRP A 23 -3.051 0.768 -2.215 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -2.417 0.627 0.098 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -0.967 1.326 -0.596 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -0.803 4.042 -0.436 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -1.520 5.656 1.459 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -4.178 1.144 1.733 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -3.382 5.614 3.670 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -5.493 1.876 3.692 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -5.072 4.108 4.706 1.00 0.00 H new ATOM 379 N LEU A 24 -3.941 3.824 -1.411 1.00 0.00 N ATOM 380 CA LEU A 24 -5.072 4.723 -1.131 1.00 0.00 C ATOM 381 C LEU A 24 -5.892 4.976 -2.395 1.00 0.00 C ATOM 382 O LEU A 24 -7.102 5.120 -2.306 1.00 0.00 O ATOM 383 CB LEU A 24 -4.523 5.993 -0.473 1.00 0.00 C ATOM 384 CG LEU A 24 -3.953 6.977 -1.516 1.00 0.00 C ATOM 385 CD1 LEU A 24 -5.077 7.833 -2.127 1.00 0.00 C ATOM 386 CD2 LEU A 24 -2.931 7.889 -0.842 1.00 0.00 C ATOM 0 H LEU A 24 -3.047 4.304 -1.513 1.00 0.00 H new ATOM 0 HA LEU A 24 -5.773 4.267 -0.432 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -5.316 6.482 0.092 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -3.742 5.725 0.239 1.00 0.00 H new ATOM 0 HG LEU A 24 -3.477 6.406 -2.313 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -4.654 8.520 -2.860 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -5.804 7.184 -2.615 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -5.570 8.402 -1.339 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -2.526 8.586 -1.576 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -3.414 8.447 -0.040 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -2.122 7.286 -0.429 1.00 0.00 H new ATOM 398 N ARG A 25 -5.276 4.940 -3.571 1.00 0.00 N ATOM 399 CA ARG A 25 -6.074 5.065 -4.831 1.00 0.00 C ATOM 400 C ARG A 25 -7.030 3.834 -4.875 1.00 0.00 C ATOM 401 O ARG A 25 -8.148 3.923 -5.351 1.00 0.00 O ATOM 402 CB ARG A 25 -5.152 5.049 -6.064 1.00 0.00 C ATOM 403 CG ARG A 25 -4.777 6.484 -6.463 1.00 0.00 C ATOM 404 CD ARG A 25 -3.338 6.781 -6.030 1.00 0.00 C ATOM 405 NE ARG A 25 -2.523 7.191 -7.214 1.00 0.00 N ATOM 406 CZ ARG A 25 -1.850 8.312 -7.191 1.00 0.00 C ATOM 407 NH1 ARG A 25 -2.417 9.423 -7.593 1.00 0.00 N ATOM 408 NH2 ARG A 25 -0.610 8.315 -6.770 1.00 0.00 N ATOM 0 H ARG A 25 -4.270 4.831 -3.701 1.00 0.00 H new ATOM 0 HA ARG A 25 -6.626 6.005 -4.845 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -4.250 4.477 -5.846 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -5.652 4.551 -6.895 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -4.876 6.610 -7.541 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -5.461 7.192 -5.996 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -3.331 7.573 -5.281 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -2.900 5.898 -5.564 1.00 0.00 H new ATOM 0 HE ARG A 25 -2.492 6.595 -8.041 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -3.382 9.413 -7.923 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -1.893 10.298 -7.576 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -0.174 7.446 -6.462 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -0.080 9.186 -6.750 1.00 0.00 H new ATOM 422 N LYS A 26 -6.576 2.696 -4.326 1.00 0.00 N ATOM 423 CA LYS A 26 -7.405 1.448 -4.254 1.00 0.00 C ATOM 424 C LYS A 26 -7.998 1.243 -2.818 1.00 0.00 C ATOM 425 O LYS A 26 -8.544 0.191 -2.538 1.00 0.00 O ATOM 426 CB LYS A 26 -6.514 0.237 -4.638 1.00 0.00 C ATOM 427 CG LYS A 26 -5.410 0.004 -3.593 1.00 0.00 C ATOM 428 CD LYS A 26 -4.901 -1.436 -3.685 1.00 0.00 C ATOM 429 CE LYS A 26 -3.983 -1.733 -2.490 1.00 0.00 C ATOM 430 NZ LYS A 26 -4.187 -3.140 -2.031 1.00 0.00 N ATOM 0 H LYS A 26 -5.644 2.599 -3.922 1.00 0.00 H new ATOM 0 HA LYS A 26 -8.241 1.537 -4.948 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -7.130 -0.658 -4.725 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -6.063 0.410 -5.615 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -4.588 0.701 -3.758 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -5.797 0.199 -2.593 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -5.741 -2.130 -3.693 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -4.358 -1.582 -4.619 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -2.942 -1.581 -2.773 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -4.196 -1.041 -1.675 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -3.563 -3.335 -1.222 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -5.178 -3.271 -1.744 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -3.962 -3.794 -2.807 1.00 0.00 H new ATOM 444 N LYS A 27 -7.893 2.235 -1.915 1.00 0.00 N ATOM 445 CA LYS A 27 -8.437 2.103 -0.501 1.00 0.00 C ATOM 446 C LYS A 27 -9.933 1.738 -0.534 1.00 0.00 C ATOM 447 O LYS A 27 -10.371 0.883 0.215 1.00 0.00 O ATOM 448 CB LYS A 27 -8.262 3.434 0.271 1.00 0.00 C ATOM 449 CG LYS A 27 -7.023 3.381 1.193 1.00 0.00 C ATOM 450 CD LYS A 27 -6.573 4.809 1.549 1.00 0.00 C ATOM 451 CE LYS A 27 -7.144 5.248 2.902 1.00 0.00 C ATOM 452 NZ LYS A 27 -8.562 5.699 2.747 1.00 0.00 N ATOM 0 H LYS A 27 -7.449 3.132 -2.109 1.00 0.00 H new ATOM 0 HA LYS A 27 -7.880 1.313 0.003 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -8.159 4.257 -0.436 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -9.154 3.634 0.865 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -7.259 2.828 2.102 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -6.212 2.848 0.697 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -5.484 4.853 1.579 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -6.899 5.500 0.772 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -7.094 4.421 3.611 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -6.541 6.057 3.313 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -8.849 6.238 3.589 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -8.644 6.303 1.904 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -9.180 4.870 2.640 1.00 0.00 H new ATOM 466 N LEU A 28 -10.708 2.371 -1.412 1.00 0.00 N ATOM 467 CA LEU A 28 -12.180 2.057 -1.528 1.00 0.00 C ATOM 468 C LEU A 28 -12.368 0.580 -1.942 1.00 0.00 C ATOM 469 O LEU A 28 -13.261 -0.088 -1.451 1.00 0.00 O ATOM 470 CB LEU A 28 -12.837 2.979 -2.580 1.00 0.00 C ATOM 471 CG LEU A 28 -14.068 3.708 -1.997 1.00 0.00 C ATOM 472 CD1 LEU A 28 -15.113 2.692 -1.509 1.00 0.00 C ATOM 473 CD2 LEU A 28 -13.646 4.610 -0.828 1.00 0.00 C ATOM 0 H LEU A 28 -10.376 3.093 -2.052 1.00 0.00 H new ATOM 0 HA LEU A 28 -12.655 2.225 -0.561 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -12.110 3.712 -2.929 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -13.137 2.390 -3.446 1.00 0.00 H new ATOM 0 HG LEU A 28 -14.508 4.320 -2.784 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -15.974 3.222 -1.101 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -15.433 2.069 -2.344 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -14.675 2.063 -0.735 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -14.522 5.118 -0.426 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -13.188 4.003 -0.047 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -12.927 5.350 -1.180 1.00 0.00 H new ATOM 485 N GLN A 29 -11.509 0.070 -2.816 1.00 0.00 N ATOM 486 CA GLN A 29 -11.593 -1.369 -3.247 1.00 0.00 C ATOM 487 C GLN A 29 -11.153 -2.279 -2.080 1.00 0.00 C ATOM 488 O GLN A 29 -11.727 -3.333 -1.874 1.00 0.00 O ATOM 489 CB GLN A 29 -10.673 -1.612 -4.458 1.00 0.00 C ATOM 490 CG GLN A 29 -11.202 -0.854 -5.688 1.00 0.00 C ATOM 491 CD GLN A 29 -10.343 0.393 -5.945 1.00 0.00 C ATOM 492 OE1 GLN A 29 -10.553 1.424 -5.337 1.00 0.00 O ATOM 493 NE2 GLN A 29 -9.377 0.345 -6.826 1.00 0.00 N ATOM 0 H GLN A 29 -10.751 0.598 -3.248 1.00 0.00 H new ATOM 0 HA GLN A 29 -12.621 -1.598 -3.528 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -9.660 -1.282 -4.226 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -10.619 -2.679 -4.675 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -11.184 -1.505 -6.562 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -12.240 -0.564 -5.528 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -9.197 -0.518 -7.339 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -8.804 1.171 -7.000 1.00 0.00 H new