USER MOD reduce.3.24.130724 H: found=0, std=0, add=143, rem=0, adj=2 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 Single : A 16 ASN : amide:sc= -0.313 K(o=-0.31,f=-8.4!) 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 26 LYS NZ :NH3+ 178:sc= 0.42 (180deg=0.416) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 224 N LEU A 15 6.685 0.117 3.394 1.00 0.00 N ATOM 225 CA LEU A 15 5.952 1.114 2.524 1.00 0.00 C ATOM 226 C LEU A 15 6.345 2.543 2.983 1.00 0.00 C ATOM 227 O LEU A 15 6.208 2.885 4.146 1.00 0.00 O ATOM 228 CB LEU A 15 4.428 0.865 2.593 1.00 0.00 C ATOM 229 CG LEU A 15 3.691 1.637 1.509 1.00 0.00 C ATOM 230 CD1 LEU A 15 2.294 1.041 1.319 1.00 0.00 C ATOM 231 CD2 LEU A 15 3.558 3.092 1.936 1.00 0.00 C ATOM 0 HA LEU A 15 6.235 0.999 1.478 1.00 0.00 H new ATOM 0 HB2 LEU A 15 4.226 -0.201 2.484 1.00 0.00 H new ATOM 0 HB3 LEU A 15 4.053 1.162 3.572 1.00 0.00 H new ATOM 0 HG LEU A 15 4.246 1.573 0.573 1.00 0.00 H new ATOM 0 HD11 LEU A 15 1.765 1.594 0.542 1.00 0.00 H new ATOM 0 HD12 LEU A 15 2.382 -0.005 1.024 1.00 0.00 H new ATOM 0 HD13 LEU A 15 1.739 1.109 2.255 1.00 0.00 H new ATOM 0 HD21 LEU A 15 3.031 3.651 1.163 1.00 0.00 H new ATOM 0 HD22 LEU A 15 2.999 3.147 2.870 1.00 0.00 H new ATOM 0 HD23 LEU A 15 4.550 3.521 2.081 1.00 0.00 H new ATOM 243 N ASN A 16 6.877 3.359 2.076 1.00 0.00 N ATOM 244 CA ASN A 16 7.345 4.747 2.443 1.00 0.00 C ATOM 245 C ASN A 16 6.206 5.810 2.293 1.00 0.00 C ATOM 246 O ASN A 16 5.083 5.558 2.689 1.00 0.00 O ATOM 247 CB ASN A 16 8.617 5.084 1.605 1.00 0.00 C ATOM 248 CG ASN A 16 8.358 5.019 0.080 1.00 0.00 C ATOM 249 OD1 ASN A 16 7.357 5.498 -0.415 1.00 0.00 O ATOM 250 ND2 ASN A 16 9.239 4.446 -0.695 1.00 0.00 N ATOM 0 H ASN A 16 7.005 3.115 1.094 1.00 0.00 H new ATOM 0 HA ASN A 16 7.613 4.776 3.499 1.00 0.00 H new ATOM 0 HB2 ASN A 16 8.967 6.082 1.868 1.00 0.00 H new ATOM 0 HB3 ASN A 16 9.414 4.387 1.865 1.00 0.00 H new ATOM 0 HD21 ASN A 16 9.082 4.405 -1.702 1.00 0.00 H new ATOM 0 HD22 ASN A 16 10.084 4.040 -0.293 1.00 0.00 H new ATOM 257 N SER A 17 6.495 7.003 1.769 1.00 0.00 N ATOM 258 CA SER A 17 5.452 8.084 1.638 1.00 0.00 C ATOM 259 C SER A 17 4.690 7.965 0.308 1.00 0.00 C ATOM 260 O SER A 17 3.475 7.856 0.317 1.00 0.00 O ATOM 261 CB SER A 17 6.123 9.462 1.723 1.00 0.00 C ATOM 262 OG SER A 17 6.596 9.677 3.047 1.00 0.00 O ATOM 0 H SER A 17 7.419 7.266 1.427 1.00 0.00 H new ATOM 0 HA SER A 17 4.738 7.967 2.453 1.00 0.00 H new ATOM 0 HB2 SER A 17 6.950 9.520 1.016 1.00 0.00 H new ATOM 0 HB3 SER A 17 5.413 10.242 1.448 1.00 0.00 H new ATOM 0 HG SER A 17 7.026 10.556 3.102 1.00 0.00 H new ATOM 268 N MET A 18 5.379 7.986 -0.834 1.00 0.00 N ATOM 269 CA MET A 18 4.661 7.869 -2.159 1.00 0.00 C ATOM 270 C MET A 18 4.019 6.479 -2.284 1.00 0.00 C ATOM 271 O MET A 18 2.922 6.362 -2.797 1.00 0.00 O ATOM 272 CB MET A 18 5.609 8.112 -3.335 1.00 0.00 C ATOM 273 CG MET A 18 4.771 8.496 -4.561 1.00 0.00 C ATOM 274 SD MET A 18 5.829 8.569 -6.027 1.00 0.00 S ATOM 275 CE MET A 18 4.820 7.504 -7.090 1.00 0.00 C ATOM 0 H MET A 18 6.393 8.078 -0.898 1.00 0.00 H new ATOM 0 HA MET A 18 3.886 8.635 -2.189 1.00 0.00 H new ATOM 0 HB2 MET A 18 6.316 8.906 -3.095 1.00 0.00 H new ATOM 0 HB3 MET A 18 6.195 7.216 -3.541 1.00 0.00 H new ATOM 0 HG2 MET A 18 3.975 7.767 -4.712 1.00 0.00 H new ATOM 0 HG3 MET A 18 4.292 9.462 -4.398 1.00 0.00 H new ATOM 0 HE1 MET A 18 5.296 7.409 -8.066 1.00 0.00 H new ATOM 0 HE2 MET A 18 4.727 6.518 -6.634 1.00 0.00 H new ATOM 0 HE3 MET A 18 3.830 7.943 -7.210 1.00 0.00 H new ATOM 285 N GLU A 19 4.659 5.437 -1.768 1.00 0.00 N ATOM 286 CA GLU A 19 4.032 4.067 -1.800 1.00 0.00 C ATOM 287 C GLU A 19 2.709 4.105 -0.984 1.00 0.00 C ATOM 288 O GLU A 19 1.804 3.326 -1.232 1.00 0.00 O ATOM 289 CB GLU A 19 4.988 3.037 -1.187 1.00 0.00 C ATOM 290 CG GLU A 19 6.241 2.897 -2.056 1.00 0.00 C ATOM 291 CD GLU A 19 7.132 1.776 -1.506 1.00 0.00 C ATOM 292 OE1 GLU A 19 7.649 1.934 -0.412 1.00 0.00 O ATOM 293 OE2 GLU A 19 7.284 0.779 -2.188 1.00 0.00 O ATOM 0 H GLU A 19 5.580 5.480 -1.331 1.00 0.00 H new ATOM 0 HA GLU A 19 3.826 3.782 -2.832 1.00 0.00 H new ATOM 0 HB2 GLU A 19 5.268 3.344 -0.179 1.00 0.00 H new ATOM 0 HB3 GLU A 19 4.488 2.073 -1.099 1.00 0.00 H new ATOM 0 HG2 GLU A 19 5.958 2.677 -3.085 1.00 0.00 H new ATOM 0 HG3 GLU A 19 6.792 3.838 -2.071 1.00 0.00 H new ATOM 300 N ARG A 20 2.586 5.052 -0.043 1.00 0.00 N ATOM 301 CA ARG A 20 1.331 5.215 0.774 1.00 0.00 C ATOM 302 C ARG A 20 0.342 6.197 0.062 1.00 0.00 C ATOM 303 O ARG A 20 -0.506 6.815 0.693 1.00 0.00 O ATOM 304 CB ARG A 20 1.705 5.784 2.142 1.00 0.00 C ATOM 305 CG ARG A 20 1.071 4.946 3.265 1.00 0.00 C ATOM 306 CD ARG A 20 1.730 5.287 4.610 1.00 0.00 C ATOM 307 NE ARG A 20 3.109 4.701 4.666 1.00 0.00 N ATOM 308 CZ ARG A 20 3.379 3.694 5.461 1.00 0.00 C ATOM 309 NH1 ARG A 20 2.852 2.515 5.230 1.00 0.00 N ATOM 310 NH2 ARG A 20 4.187 3.867 6.478 1.00 0.00 N ATOM 0 H ARG A 20 3.322 5.721 0.185 1.00 0.00 H new ATOM 0 HA ARG A 20 0.846 4.245 0.885 1.00 0.00 H new ATOM 0 HB2 ARG A 20 2.789 5.793 2.255 1.00 0.00 H new ATOM 0 HB3 ARG A 20 1.368 6.818 2.217 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -0.000 5.141 3.315 1.00 0.00 H new ATOM 0 HG3 ARG A 20 1.192 3.884 3.050 1.00 0.00 H new ATOM 0 HD2 ARG A 20 1.780 6.368 4.737 1.00 0.00 H new ATOM 0 HD3 ARG A 20 1.126 4.897 5.430 1.00 0.00 H new ATOM 0 HE ARG A 20 3.846 5.091 4.078 1.00 0.00 H new ATOM 0 HH11 ARG A 20 2.232 2.381 4.431 1.00 0.00 H new ATOM 0 HH12 ARG A 20 3.063 1.732 5.849 1.00 0.00 H new ATOM 0 HH21 ARG A 20 4.603 4.782 6.649 1.00 0.00 H new ATOM 0 HH22 ARG A 20 4.400 3.086 7.099 1.00 0.00 H new ATOM 324 N VAL A 21 0.415 6.273 -1.246 1.00 0.00 N ATOM 325 CA VAL A 21 -0.530 7.106 -2.063 1.00 0.00 C ATOM 326 C VAL A 21 -1.210 6.185 -3.119 1.00 0.00 C ATOM 327 O VAL A 21 -2.383 6.325 -3.388 1.00 0.00 O ATOM 328 CB VAL A 21 0.222 8.306 -2.715 1.00 0.00 C ATOM 329 CG1 VAL A 21 0.794 7.963 -4.100 1.00 0.00 C ATOM 330 CG2 VAL A 21 -0.752 9.476 -2.860 1.00 0.00 C ATOM 0 H VAL A 21 1.113 5.776 -1.800 1.00 0.00 H new ATOM 0 HA VAL A 21 -1.305 7.538 -1.429 1.00 0.00 H new ATOM 0 HB VAL A 21 1.060 8.562 -2.067 1.00 0.00 H new ATOM 0 HG11 VAL A 21 1.307 8.834 -4.508 1.00 0.00 H new ATOM 0 HG12 VAL A 21 1.499 7.137 -4.008 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -0.018 7.675 -4.768 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -0.238 10.323 -3.315 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -1.589 9.177 -3.492 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -1.124 9.763 -1.877 1.00 0.00 H new ATOM 340 N GLU A 22 -0.474 5.236 -3.686 1.00 0.00 N ATOM 341 CA GLU A 22 -1.033 4.267 -4.690 1.00 0.00 C ATOM 342 C GLU A 22 -1.746 3.116 -3.962 1.00 0.00 C ATOM 343 O GLU A 22 -2.795 2.667 -4.386 1.00 0.00 O ATOM 344 CB GLU A 22 0.133 3.690 -5.489 1.00 0.00 C ATOM 345 CG GLU A 22 0.180 4.305 -6.897 1.00 0.00 C ATOM 346 CD GLU A 22 0.484 5.809 -6.809 1.00 0.00 C ATOM 347 OE1 GLU A 22 1.643 6.153 -6.629 1.00 0.00 O ATOM 348 OE2 GLU A 22 -0.450 6.588 -6.917 1.00 0.00 O ATOM 0 H GLU A 22 0.516 5.097 -3.483 1.00 0.00 H new ATOM 0 HA GLU A 22 -1.742 4.776 -5.343 1.00 0.00 H new ATOM 0 HB2 GLU A 22 1.070 3.887 -4.969 1.00 0.00 H new ATOM 0 HB3 GLU A 22 0.030 2.607 -5.562 1.00 0.00 H new ATOM 0 HG2 GLU A 22 0.943 3.807 -7.494 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -0.773 4.148 -7.402 1.00 0.00 H new ATOM 355 N TRP A 23 -1.171 2.658 -2.860 1.00 0.00 N ATOM 356 CA TRP A 23 -1.768 1.551 -2.020 1.00 0.00 C ATOM 357 C TRP A 23 -3.253 1.840 -1.710 1.00 0.00 C ATOM 358 O TRP A 23 -4.077 0.946 -1.650 1.00 0.00 O ATOM 359 CB TRP A 23 -0.947 1.505 -0.686 1.00 0.00 C ATOM 360 CG TRP A 23 -1.438 2.537 0.301 1.00 0.00 C ATOM 361 CD1 TRP A 23 -1.246 3.834 0.197 1.00 0.00 C ATOM 362 CD2 TRP A 23 -2.243 2.357 1.481 1.00 0.00 C ATOM 363 NE1 TRP A 23 -1.860 4.472 1.272 1.00 0.00 N ATOM 364 CE2 TRP A 23 -2.457 3.585 2.108 1.00 0.00 C ATOM 365 CE3 TRP A 23 -2.760 1.247 2.046 1.00 0.00 C ATOM 366 CZ2 TRP A 23 -3.171 3.691 3.300 1.00 0.00 C ATOM 367 CZ3 TRP A 23 -3.490 1.301 3.241 1.00 0.00 C ATOM 368 CH2 TRP A 23 -3.684 2.531 3.883 1.00 0.00 C ATOM 0 H TRP A 23 -0.287 3.017 -2.499 1.00 0.00 H new ATOM 0 HA TRP A 23 -1.722 0.600 -2.551 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -1.024 0.512 -0.244 1.00 0.00 H new ATOM 0 HB3 TRP A 23 0.108 1.678 -0.900 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -0.700 4.325 -0.595 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -1.861 5.482 1.414 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -2.608 0.292 1.565 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -3.325 4.654 3.765 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -3.902 0.397 3.666 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -4.224 2.581 4.817 1.00 0.00 H new ATOM 379 N LEU A 24 -3.542 3.098 -1.466 1.00 0.00 N ATOM 380 CA LEU A 24 -4.881 3.545 -1.096 1.00 0.00 C ATOM 381 C LEU A 24 -5.779 3.709 -2.326 1.00 0.00 C ATOM 382 O LEU A 24 -6.986 3.573 -2.209 1.00 0.00 O ATOM 383 CB LEU A 24 -4.747 4.828 -0.264 1.00 0.00 C ATOM 384 CG LEU A 24 -4.577 6.074 -1.157 1.00 0.00 C ATOM 385 CD1 LEU A 24 -5.948 6.625 -1.585 1.00 0.00 C ATOM 386 CD2 LEU A 24 -3.816 7.149 -0.386 1.00 0.00 C ATOM 0 H LEU A 24 -2.856 3.851 -1.517 1.00 0.00 H new ATOM 0 HA LEU A 24 -5.377 2.790 -0.486 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -5.630 4.948 0.364 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -3.890 4.740 0.404 1.00 0.00 H new ATOM 0 HG LEU A 24 -4.020 5.792 -2.050 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -5.807 7.504 -2.214 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -6.489 5.861 -2.144 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -6.522 6.901 -0.700 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -3.695 8.031 -1.015 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -4.374 7.417 0.511 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -2.835 6.768 -0.102 1.00 0.00 H new ATOM 398 N ARG A 25 -5.202 3.935 -3.511 1.00 0.00 N ATOM 399 CA ARG A 25 -6.034 4.018 -4.758 1.00 0.00 C ATOM 400 C ARG A 25 -6.834 2.690 -4.892 1.00 0.00 C ATOM 401 O ARG A 25 -7.903 2.671 -5.478 1.00 0.00 O ATOM 402 CB ARG A 25 -5.143 4.213 -6.001 1.00 0.00 C ATOM 403 CG ARG A 25 -5.185 5.678 -6.458 1.00 0.00 C ATOM 404 CD ARG A 25 -4.046 6.454 -5.792 1.00 0.00 C ATOM 405 NE ARG A 25 -3.927 7.815 -6.398 1.00 0.00 N ATOM 406 CZ ARG A 25 -3.282 8.759 -5.763 1.00 0.00 C ATOM 407 NH1 ARG A 25 -3.909 9.494 -4.876 1.00 0.00 N ATOM 408 NH2 ARG A 25 -2.012 8.961 -6.011 1.00 0.00 N ATOM 0 H ARG A 25 -4.200 4.062 -3.652 1.00 0.00 H new ATOM 0 HA ARG A 25 -6.708 4.872 -4.691 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -4.117 3.925 -5.771 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -5.483 3.563 -6.807 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -5.092 5.734 -7.543 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -6.145 6.124 -6.197 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -4.231 6.539 -4.721 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -3.108 5.911 -5.911 1.00 0.00 H new ATOM 0 HE ARG A 25 -4.349 8.008 -7.307 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -4.897 9.329 -4.683 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -3.409 10.231 -4.379 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -1.528 8.383 -6.698 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -1.507 9.697 -5.517 1.00 0.00 H new ATOM 422 N LYS A 26 -6.338 1.595 -4.293 1.00 0.00 N ATOM 423 CA LYS A 26 -7.085 0.299 -4.309 1.00 0.00 C ATOM 424 C LYS A 26 -7.724 0.083 -2.914 1.00 0.00 C ATOM 425 O LYS A 26 -8.780 -0.514 -2.808 1.00 0.00 O ATOM 426 CB LYS A 26 -6.120 -0.861 -4.618 1.00 0.00 C ATOM 427 CG LYS A 26 -6.644 -1.695 -5.807 1.00 0.00 C ATOM 428 CD LYS A 26 -8.046 -2.269 -5.515 1.00 0.00 C ATOM 429 CE LYS A 26 -7.966 -3.377 -4.454 1.00 0.00 C ATOM 430 NZ LYS A 26 -9.212 -3.376 -3.629 1.00 0.00 N ATOM 0 H LYS A 26 -5.446 1.566 -3.799 1.00 0.00 H new ATOM 0 HA LYS A 26 -7.857 0.327 -5.078 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -5.130 -0.467 -4.850 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -6.012 -1.497 -3.739 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -6.682 -1.073 -6.701 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -5.951 -2.510 -6.015 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -8.706 -1.473 -5.169 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -8.480 -2.667 -6.432 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -7.838 -4.346 -4.936 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -7.096 -3.221 -3.816 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -9.169 -4.149 -2.934 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -9.298 -2.467 -3.131 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -10.038 -3.512 -4.247 1.00 0.00 H new ATOM 444 N LYS A 27 -7.072 0.567 -1.851 1.00 0.00 N ATOM 445 CA LYS A 27 -7.581 0.415 -0.444 1.00 0.00 C ATOM 446 C LYS A 27 -9.016 0.964 -0.286 1.00 0.00 C ATOM 447 O LYS A 27 -9.832 0.331 0.356 1.00 0.00 O ATOM 448 CB LYS A 27 -6.572 1.090 0.528 1.00 0.00 C ATOM 449 CG LYS A 27 -6.979 2.522 0.971 1.00 0.00 C ATOM 450 CD LYS A 27 -6.101 2.961 2.133 1.00 0.00 C ATOM 451 CE LYS A 27 -6.932 3.748 3.154 1.00 0.00 C ATOM 452 NZ LYS A 27 -7.690 2.802 4.032 1.00 0.00 N ATOM 0 H LYS A 27 -6.188 1.071 -1.917 1.00 0.00 H new ATOM 0 HA LYS A 27 -7.650 -0.644 -0.196 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -6.463 0.464 1.414 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -5.595 1.134 0.047 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -6.872 3.216 0.138 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -8.028 2.539 1.267 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -5.654 2.089 2.611 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -5.281 3.579 1.766 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -6.279 4.376 3.760 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -7.625 4.412 2.637 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -8.251 3.342 4.721 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -8.325 2.220 3.449 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -7.022 2.185 4.537 1.00 0.00 H new ATOM 466 N LEU A 28 -9.337 2.115 -0.871 1.00 0.00 N ATOM 467 CA LEU A 28 -10.737 2.671 -0.749 1.00 0.00 C ATOM 468 C LEU A 28 -11.766 1.729 -1.437 1.00 0.00 C ATOM 469 O LEU A 28 -12.934 1.741 -1.092 1.00 0.00 O ATOM 470 CB LEU A 28 -10.796 4.114 -1.328 1.00 0.00 C ATOM 471 CG LEU A 28 -11.070 4.142 -2.848 1.00 0.00 C ATOM 472 CD1 LEU A 28 -11.686 5.490 -3.227 1.00 0.00 C ATOM 473 CD2 LEU A 28 -9.762 3.957 -3.615 1.00 0.00 C ATOM 0 H LEU A 28 -8.694 2.684 -1.421 1.00 0.00 H new ATOM 0 HA LEU A 28 -11.004 2.725 0.306 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -11.576 4.675 -0.813 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -9.852 4.620 -1.125 1.00 0.00 H new ATOM 0 HG LEU A 28 -11.757 3.335 -3.103 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -11.880 5.513 -4.299 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -12.622 5.627 -2.686 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -10.995 6.292 -2.967 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -9.962 3.978 -4.686 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -9.073 4.762 -3.359 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -9.316 2.999 -3.348 1.00 0.00 H new ATOM 485 N GLN A 29 -11.330 0.915 -2.396 1.00 0.00 N ATOM 486 CA GLN A 29 -12.258 -0.034 -3.106 1.00 0.00 C ATOM 487 C GLN A 29 -12.606 -1.223 -2.186 1.00 0.00 C ATOM 488 O GLN A 29 -13.767 -1.566 -2.048 1.00 0.00 O ATOM 489 CB GLN A 29 -11.591 -0.565 -4.390 1.00 0.00 C ATOM 490 CG GLN A 29 -11.157 0.604 -5.293 1.00 0.00 C ATOM 491 CD GLN A 29 -11.635 0.360 -6.728 1.00 0.00 C ATOM 492 OE1 GLN A 29 -10.949 -0.271 -7.506 1.00 0.00 O ATOM 493 NE2 GLN A 29 -12.789 0.835 -7.116 1.00 0.00 N ATOM 0 H GLN A 29 -10.361 0.874 -2.713 1.00 0.00 H new ATOM 0 HA GLN A 29 -13.170 0.503 -3.366 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -10.725 -1.174 -4.132 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -12.286 -1.210 -4.928 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -11.572 1.539 -4.916 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -10.072 0.706 -5.274 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -13.367 1.365 -6.464 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -13.111 0.675 -8.070 1.00 0.00 H new