USER MOD reduce.3.24.130724 H: found=0, std=0, add=147, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 148 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+ -174:sc= 0.406 (180deg=0) USER MOD Set 1.2: A 29 GLN : amide:sc= -0.182 K(o=0.22,f=-3.2) USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 18 MET CE :methyl -168:sc= -0.185 (180deg=-0.51) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 224 N LEU A 15 5.401 -5.286 -3.488 1.00 0.00 N ATOM 225 CA LEU A 15 4.255 -4.532 -2.884 1.00 0.00 C ATOM 226 C LEU A 15 4.604 -4.196 -1.426 1.00 0.00 C ATOM 227 O LEU A 15 4.084 -4.774 -0.481 1.00 0.00 O ATOM 228 CB LEU A 15 2.966 -5.365 -2.991 1.00 0.00 C ATOM 229 CG LEU A 15 2.405 -5.256 -4.417 1.00 0.00 C ATOM 230 CD1 LEU A 15 1.258 -6.245 -4.591 1.00 0.00 C ATOM 231 CD2 LEU A 15 1.886 -3.835 -4.675 1.00 0.00 C ATOM 0 HA LEU A 15 4.081 -3.600 -3.422 1.00 0.00 H new ATOM 0 HB2 LEU A 15 3.172 -6.407 -2.748 1.00 0.00 H new ATOM 0 HB3 LEU A 15 2.229 -5.010 -2.270 1.00 0.00 H new ATOM 0 HG LEU A 15 3.201 -5.482 -5.126 1.00 0.00 H new ATOM 0 HD11 LEU A 15 0.861 -6.167 -5.603 1.00 0.00 H new ATOM 0 HD12 LEU A 15 1.622 -7.258 -4.421 1.00 0.00 H new ATOM 0 HD13 LEU A 15 0.470 -6.018 -3.873 1.00 0.00 H new ATOM 0 HD21 LEU A 15 1.491 -3.770 -5.689 1.00 0.00 H new ATOM 0 HD22 LEU A 15 1.095 -3.601 -3.962 1.00 0.00 H new ATOM 0 HD23 LEU A 15 2.703 -3.123 -4.558 1.00 0.00 H new ATOM 243 N ASN A 16 5.506 -3.253 -1.265 1.00 0.00 N ATOM 244 CA ASN A 16 5.968 -2.814 0.099 1.00 0.00 C ATOM 245 C ASN A 16 5.354 -1.439 0.414 1.00 0.00 C ATOM 246 O ASN A 16 4.772 -1.245 1.467 1.00 0.00 O ATOM 247 CB ASN A 16 7.509 -2.716 0.123 1.00 0.00 C ATOM 248 CG ASN A 16 8.136 -3.987 -0.478 1.00 0.00 C ATOM 249 OD1 ASN A 16 8.529 -3.994 -1.628 1.00 0.00 O ATOM 250 ND2 ASN A 16 8.239 -5.066 0.249 1.00 0.00 N ATOM 0 H ASN A 16 5.952 -2.758 -2.037 1.00 0.00 H new ATOM 0 HA ASN A 16 5.650 -3.540 0.847 1.00 0.00 H new ATOM 0 HB2 ASN A 16 7.833 -1.841 -0.441 1.00 0.00 H new ATOM 0 HB3 ASN A 16 7.855 -2.581 1.148 1.00 0.00 H new ATOM 0 HD21 ASN A 16 8.648 -5.912 -0.148 1.00 0.00 H new ATOM 0 HD22 ASN A 16 7.910 -5.064 1.215 1.00 0.00 H new ATOM 257 N SER A 17 5.465 -0.499 -0.510 1.00 0.00 N ATOM 258 CA SER A 17 4.875 0.866 -0.312 1.00 0.00 C ATOM 259 C SER A 17 4.674 1.533 -1.683 1.00 0.00 C ATOM 260 O SER A 17 5.384 1.222 -2.629 1.00 0.00 O ATOM 261 CB SER A 17 5.796 1.723 0.566 1.00 0.00 C ATOM 262 OG SER A 17 5.125 2.021 1.785 1.00 0.00 O ATOM 0 H SER A 17 5.946 -0.627 -1.400 1.00 0.00 H new ATOM 0 HA SER A 17 3.913 0.774 0.191 1.00 0.00 H new ATOM 0 HB2 SER A 17 6.726 1.191 0.768 1.00 0.00 H new ATOM 0 HB3 SER A 17 6.062 2.644 0.047 1.00 0.00 H new ATOM 0 HG SER A 17 5.707 2.567 2.354 1.00 0.00 H new ATOM 268 N MET A 18 3.684 2.417 -1.795 1.00 0.00 N ATOM 269 CA MET A 18 3.348 3.111 -3.103 1.00 0.00 C ATOM 270 C MET A 18 2.632 2.091 -4.015 1.00 0.00 C ATOM 271 O MET A 18 1.453 2.225 -4.284 1.00 0.00 O ATOM 272 CB MET A 18 4.605 3.686 -3.792 1.00 0.00 C ATOM 273 CG MET A 18 4.241 4.971 -4.549 1.00 0.00 C ATOM 274 SD MET A 18 4.687 6.414 -3.546 1.00 0.00 S ATOM 275 CE MET A 18 3.022 6.828 -2.969 1.00 0.00 C ATOM 0 H MET A 18 3.084 2.690 -1.016 1.00 0.00 H new ATOM 0 HA MET A 18 2.696 3.961 -2.903 1.00 0.00 H new ATOM 0 HB2 MET A 18 5.374 3.896 -3.049 1.00 0.00 H new ATOM 0 HB3 MET A 18 5.021 2.952 -4.482 1.00 0.00 H new ATOM 0 HG2 MET A 18 4.765 5.003 -5.504 1.00 0.00 H new ATOM 0 HG3 MET A 18 3.174 4.985 -4.770 1.00 0.00 H new ATOM 0 HE1 MET A 18 3.033 7.814 -2.505 1.00 0.00 H new ATOM 0 HE2 MET A 18 2.334 6.832 -3.815 1.00 0.00 H new ATOM 0 HE3 MET A 18 2.695 6.087 -2.239 1.00 0.00 H new ATOM 285 N GLU A 19 3.330 1.044 -4.435 1.00 0.00 N ATOM 286 CA GLU A 19 2.709 -0.038 -5.273 1.00 0.00 C ATOM 287 C GLU A 19 1.530 -0.678 -4.510 1.00 0.00 C ATOM 288 O GLU A 19 0.549 -1.062 -5.118 1.00 0.00 O ATOM 289 CB GLU A 19 3.756 -1.129 -5.557 1.00 0.00 C ATOM 290 CG GLU A 19 4.582 -0.767 -6.798 1.00 0.00 C ATOM 291 CD GLU A 19 5.309 -2.018 -7.316 1.00 0.00 C ATOM 292 OE1 GLU A 19 4.640 -2.911 -7.817 1.00 0.00 O ATOM 293 OE2 GLU A 19 6.522 -2.064 -7.204 1.00 0.00 O ATOM 0 H GLU A 19 4.318 0.898 -4.225 1.00 0.00 H new ATOM 0 HA GLU A 19 2.354 0.397 -6.207 1.00 0.00 H new ATOM 0 HB2 GLU A 19 4.414 -1.244 -4.695 1.00 0.00 H new ATOM 0 HB3 GLU A 19 3.260 -2.087 -5.709 1.00 0.00 H new ATOM 0 HG2 GLU A 19 3.932 -0.364 -7.575 1.00 0.00 H new ATOM 0 HG3 GLU A 19 5.305 0.011 -6.552 1.00 0.00 H new ATOM 300 N ARG A 20 1.638 -0.811 -3.189 1.00 0.00 N ATOM 301 CA ARG A 20 0.542 -1.454 -2.381 1.00 0.00 C ATOM 302 C ARG A 20 -0.368 -0.449 -1.678 1.00 0.00 C ATOM 303 O ARG A 20 -1.531 -0.745 -1.496 1.00 0.00 O ATOM 304 CB ARG A 20 1.145 -2.439 -1.357 1.00 0.00 C ATOM 305 CG ARG A 20 2.145 -1.739 -0.421 1.00 0.00 C ATOM 306 CD ARG A 20 1.746 -1.988 1.038 1.00 0.00 C ATOM 307 NE ARG A 20 1.031 -0.788 1.572 1.00 0.00 N ATOM 308 CZ ARG A 20 1.664 0.076 2.324 1.00 0.00 C ATOM 309 NH1 ARG A 20 1.764 -0.132 3.615 1.00 0.00 N ATOM 310 NH2 ARG A 20 2.193 1.143 1.782 1.00 0.00 N ATOM 0 H ARG A 20 2.442 -0.499 -2.644 1.00 0.00 H new ATOM 0 HA ARG A 20 -0.088 -1.993 -3.089 1.00 0.00 H new ATOM 0 HB2 ARG A 20 0.345 -2.887 -0.767 1.00 0.00 H new ATOM 0 HB3 ARG A 20 1.646 -3.251 -1.884 1.00 0.00 H new ATOM 0 HG2 ARG A 20 3.152 -2.115 -0.602 1.00 0.00 H new ATOM 0 HG3 ARG A 20 2.162 -0.669 -0.626 1.00 0.00 H new ATOM 0 HD2 ARG A 20 1.104 -2.867 1.106 1.00 0.00 H new ATOM 0 HD3 ARG A 20 2.632 -2.193 1.638 1.00 0.00 H new ATOM 0 HE ARG A 20 0.046 -0.642 1.349 1.00 0.00 H new ATOM 0 HH11 ARG A 20 1.349 -0.966 4.031 1.00 0.00 H new ATOM 0 HH12 ARG A 20 2.257 0.540 4.203 1.00 0.00 H new ATOM 0 HH21 ARG A 20 2.111 1.299 0.777 1.00 0.00 H new ATOM 0 HH22 ARG A 20 2.687 1.819 2.364 1.00 0.00 H new ATOM 324 N VAL A 21 0.108 0.720 -1.304 1.00 0.00 N ATOM 325 CA VAL A 21 -0.809 1.723 -0.648 1.00 0.00 C ATOM 326 C VAL A 21 -1.934 2.081 -1.659 1.00 0.00 C ATOM 327 O VAL A 21 -3.095 2.092 -1.302 1.00 0.00 O ATOM 328 CB VAL A 21 -0.011 2.978 -0.227 1.00 0.00 C ATOM 329 CG1 VAL A 21 0.643 3.609 -1.448 1.00 0.00 C ATOM 330 CG2 VAL A 21 -0.938 4.000 0.446 1.00 0.00 C ATOM 0 H VAL A 21 1.075 1.022 -1.421 1.00 0.00 H new ATOM 0 HA VAL A 21 -1.253 1.304 0.255 1.00 0.00 H new ATOM 0 HB VAL A 21 0.760 2.678 0.483 1.00 0.00 H new ATOM 0 HG11 VAL A 21 1.204 4.493 -1.144 1.00 0.00 H new ATOM 0 HG12 VAL A 21 1.320 2.891 -1.910 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -0.126 3.896 -2.165 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -0.361 4.878 0.737 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -1.722 4.295 -0.252 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -1.390 3.553 1.332 1.00 0.00 H new ATOM 340 N GLU A 22 -1.587 2.308 -2.928 1.00 0.00 N ATOM 341 CA GLU A 22 -2.618 2.604 -3.985 1.00 0.00 C ATOM 342 C GLU A 22 -3.405 1.311 -4.287 1.00 0.00 C ATOM 343 O GLU A 22 -4.608 1.356 -4.492 1.00 0.00 O ATOM 344 CB GLU A 22 -1.929 3.092 -5.270 1.00 0.00 C ATOM 345 CG GLU A 22 -1.532 4.575 -5.137 1.00 0.00 C ATOM 346 CD GLU A 22 -0.002 4.725 -5.185 1.00 0.00 C ATOM 347 OE1 GLU A 22 0.574 4.487 -6.237 1.00 0.00 O ATOM 348 OE2 GLU A 22 0.567 5.085 -4.171 1.00 0.00 O ATOM 0 H GLU A 22 -0.625 2.298 -3.267 1.00 0.00 H new ATOM 0 HA GLU A 22 -3.293 3.381 -3.628 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -1.043 2.488 -5.467 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -2.598 2.963 -6.121 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -1.986 5.154 -5.941 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -1.914 4.978 -4.199 1.00 0.00 H new ATOM 355 N TRP A 23 -2.733 0.157 -4.284 1.00 0.00 N ATOM 356 CA TRP A 23 -3.424 -1.161 -4.529 1.00 0.00 C ATOM 357 C TRP A 23 -4.498 -1.347 -3.425 1.00 0.00 C ATOM 358 O TRP A 23 -5.638 -1.664 -3.718 1.00 0.00 O ATOM 359 CB TRP A 23 -2.324 -2.295 -4.605 1.00 0.00 C ATOM 360 CG TRP A 23 -2.482 -3.476 -3.650 1.00 0.00 C ATOM 361 CD1 TRP A 23 -1.510 -3.980 -2.842 1.00 0.00 C ATOM 362 CD2 TRP A 23 -3.618 -4.347 -3.460 1.00 0.00 C ATOM 363 NE1 TRP A 23 -2.010 -5.073 -2.156 1.00 0.00 N ATOM 364 CE2 TRP A 23 -3.305 -5.336 -2.507 1.00 0.00 C ATOM 365 CE3 TRP A 23 -4.876 -4.349 -4.012 1.00 0.00 C ATOM 366 CZ2 TRP A 23 -4.231 -6.301 -2.126 1.00 0.00 C ATOM 367 CZ3 TRP A 23 -5.820 -5.308 -3.641 1.00 0.00 C ATOM 368 CH2 TRP A 23 -5.500 -6.286 -2.698 1.00 0.00 C ATOM 0 H TRP A 23 -1.729 0.083 -4.120 1.00 0.00 H new ATOM 0 HA TRP A 23 -3.955 -1.204 -5.480 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -2.306 -2.683 -5.624 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -1.352 -1.838 -4.421 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -0.507 -3.589 -2.751 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -1.479 -5.615 -1.474 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -5.138 -3.598 -4.743 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -3.969 -7.052 -1.396 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -6.804 -5.293 -4.086 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -6.233 -7.027 -2.414 1.00 0.00 H new ATOM 379 N LEU A 24 -4.148 -1.085 -2.178 1.00 0.00 N ATOM 380 CA LEU A 24 -5.126 -1.193 -1.038 1.00 0.00 C ATOM 381 C LEU A 24 -6.336 -0.248 -1.224 1.00 0.00 C ATOM 382 O LEU A 24 -7.420 -0.567 -0.766 1.00 0.00 O ATOM 383 CB LEU A 24 -4.399 -0.876 0.277 1.00 0.00 C ATOM 384 CG LEU A 24 -4.006 -2.179 1.003 1.00 0.00 C ATOM 385 CD1 LEU A 24 -5.262 -2.836 1.585 1.00 0.00 C ATOM 386 CD2 LEU A 24 -3.326 -3.168 0.035 1.00 0.00 C ATOM 0 H LEU A 24 -3.210 -0.796 -1.900 1.00 0.00 H new ATOM 0 HA LEU A 24 -5.516 -2.211 -1.014 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -3.507 -0.283 0.073 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -5.042 -0.274 0.919 1.00 0.00 H new ATOM 0 HG LEU A 24 -3.304 -1.929 1.799 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -4.986 -3.757 2.098 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -5.735 -2.154 2.292 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -5.960 -3.065 0.779 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -3.059 -4.078 0.573 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -4.012 -3.413 -0.776 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -2.425 -2.713 -0.377 1.00 0.00 H new ATOM 398 N ARG A 25 -6.179 0.882 -1.917 1.00 0.00 N ATOM 399 CA ARG A 25 -7.355 1.800 -2.166 1.00 0.00 C ATOM 400 C ARG A 25 -8.395 1.023 -2.994 1.00 0.00 C ATOM 401 O ARG A 25 -9.571 1.013 -2.665 1.00 0.00 O ATOM 402 CB ARG A 25 -6.910 3.056 -2.940 1.00 0.00 C ATOM 403 CG ARG A 25 -6.772 4.243 -1.977 1.00 0.00 C ATOM 404 CD ARG A 25 -5.367 4.252 -1.366 1.00 0.00 C ATOM 405 NE ARG A 25 -5.459 4.204 0.126 1.00 0.00 N ATOM 406 CZ ARG A 25 -5.520 3.054 0.757 1.00 0.00 C ATOM 407 NH1 ARG A 25 -6.681 2.487 0.977 1.00 0.00 N ATOM 408 NH2 ARG A 25 -4.418 2.484 1.178 1.00 0.00 N ATOM 0 H ARG A 25 -5.294 1.199 -2.314 1.00 0.00 H new ATOM 0 HA ARG A 25 -7.780 2.122 -1.215 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -5.959 2.869 -3.438 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -7.637 3.291 -3.718 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -6.954 5.177 -2.508 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -7.521 4.173 -1.189 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -4.797 3.398 -1.731 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -4.832 5.149 -1.677 1.00 0.00 H new ATOM 0 HE ARG A 25 -5.475 5.074 0.659 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -7.538 2.939 0.658 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -6.728 1.594 1.467 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -3.517 2.934 1.015 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -4.461 1.591 1.669 1.00 0.00 H new ATOM 422 N LYS A 26 -7.943 0.326 -4.031 1.00 0.00 N ATOM 423 CA LYS A 26 -8.857 -0.519 -4.867 1.00 0.00 C ATOM 424 C LYS A 26 -9.342 -1.719 -4.017 1.00 0.00 C ATOM 425 O LYS A 26 -10.486 -2.112 -4.115 1.00 0.00 O ATOM 426 CB LYS A 26 -8.100 -1.011 -6.119 1.00 0.00 C ATOM 427 CG LYS A 26 -9.032 -1.821 -7.041 1.00 0.00 C ATOM 428 CD LYS A 26 -10.110 -0.911 -7.655 1.00 0.00 C ATOM 429 CE LYS A 26 -11.486 -1.561 -7.479 1.00 0.00 C ATOM 430 NZ LYS A 26 -12.540 -0.726 -8.125 1.00 0.00 N ATOM 0 H LYS A 26 -6.967 0.314 -4.328 1.00 0.00 H new ATOM 0 HA LYS A 26 -9.720 0.063 -5.191 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -7.695 -0.158 -6.663 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -7.253 -1.628 -5.818 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -8.450 -2.290 -7.834 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -9.505 -2.623 -6.475 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -10.093 0.067 -7.174 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -9.905 -0.749 -8.713 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -11.483 -2.559 -7.918 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -11.706 -1.680 -6.418 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -13.477 -1.124 -7.912 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -12.485 0.246 -7.760 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -12.394 -0.718 -9.155 1.00 0.00 H new ATOM 444 N LYS A 27 -8.476 -2.275 -3.169 1.00 0.00 N ATOM 445 CA LYS A 27 -8.863 -3.429 -2.275 1.00 0.00 C ATOM 446 C LYS A 27 -10.076 -3.052 -1.395 1.00 0.00 C ATOM 447 O LYS A 27 -10.967 -3.855 -1.205 1.00 0.00 O ATOM 448 CB LYS A 27 -7.677 -3.779 -1.360 1.00 0.00 C ATOM 449 CG LYS A 27 -7.872 -5.170 -0.738 1.00 0.00 C ATOM 450 CD LYS A 27 -6.801 -5.397 0.340 1.00 0.00 C ATOM 451 CE LYS A 27 -6.453 -6.888 0.464 1.00 0.00 C ATOM 452 NZ LYS A 27 -7.607 -7.645 1.047 1.00 0.00 N ATOM 0 H LYS A 27 -7.509 -1.969 -3.064 1.00 0.00 H new ATOM 0 HA LYS A 27 -9.128 -4.282 -2.900 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -6.749 -3.756 -1.932 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -7.584 -3.031 -0.572 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -8.867 -5.250 -0.301 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -7.799 -5.939 -1.507 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -5.904 -4.830 0.092 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -7.160 -5.023 1.299 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -6.202 -7.293 -0.517 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -5.573 -7.012 1.095 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -7.358 -8.652 1.125 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -7.828 -7.269 1.991 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -8.438 -7.541 0.430 1.00 0.00 H new ATOM 466 N LEU A 28 -10.109 -1.839 -0.861 1.00 0.00 N ATOM 467 CA LEU A 28 -11.259 -1.408 0.006 1.00 0.00 C ATOM 468 C LEU A 28 -12.517 -1.192 -0.853 1.00 0.00 C ATOM 469 O LEU A 28 -13.543 -1.788 -0.599 1.00 0.00 O ATOM 470 CB LEU A 28 -10.899 -0.097 0.744 1.00 0.00 C ATOM 471 CG LEU A 28 -10.497 -0.368 2.210 1.00 0.00 C ATOM 472 CD1 LEU A 28 -11.677 -0.973 2.985 1.00 0.00 C ATOM 473 CD2 LEU A 28 -9.296 -1.325 2.267 1.00 0.00 C ATOM 0 H LEU A 28 -9.385 -1.133 -0.992 1.00 0.00 H new ATOM 0 HA LEU A 28 -11.460 -2.189 0.739 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -10.079 0.400 0.226 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -11.751 0.582 0.718 1.00 0.00 H new ATOM 0 HG LEU A 28 -10.218 0.580 2.670 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -11.378 -1.158 4.017 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -12.517 -0.278 2.970 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -11.975 -1.912 2.519 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -9.024 -1.506 3.307 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -9.560 -2.269 1.791 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -8.450 -0.879 1.744 1.00 0.00 H new ATOM 485 N GLN A 29 -12.444 -0.349 -1.869 1.00 0.00 N ATOM 486 CA GLN A 29 -13.645 -0.087 -2.750 1.00 0.00 C ATOM 487 C GLN A 29 -14.117 -1.366 -3.500 1.00 0.00 C ATOM 488 O GLN A 29 -15.247 -1.414 -3.953 1.00 0.00 O ATOM 489 CB GLN A 29 -13.317 1.026 -3.768 1.00 0.00 C ATOM 490 CG GLN A 29 -12.207 0.566 -4.731 1.00 0.00 C ATOM 491 CD GLN A 29 -11.650 1.761 -5.512 1.00 0.00 C ATOM 492 OE1 GLN A 29 -11.919 1.904 -6.687 1.00 0.00 O ATOM 493 NE2 GLN A 29 -10.872 2.624 -4.915 1.00 0.00 N ATOM 0 H GLN A 29 -11.604 0.169 -2.127 1.00 0.00 H new ATOM 0 HA GLN A 29 -14.461 0.231 -2.101 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -14.212 1.286 -4.333 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -13.000 1.926 -3.242 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -11.406 0.085 -4.170 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -12.602 -0.177 -5.424 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -10.644 2.507 -3.928 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -10.493 3.415 -5.436 1.00 0.00 H new ATOM 502 N ASP A 30 -13.275 -2.384 -3.641 1.00 0.00 N ATOM 503 CA ASP A 30 -13.693 -3.630 -4.363 1.00 0.00 C ATOM 504 C ASP A 30 -14.066 -4.733 -3.356 1.00 0.00 C ATOM 505 O ASP A 30 -15.178 -5.216 -3.370 1.00 0.00 O ATOM 506 CB ASP A 30 -12.547 -4.118 -5.267 1.00 0.00 C ATOM 507 CG ASP A 30 -13.129 -4.785 -6.517 1.00 0.00 C ATOM 508 OD1 ASP A 30 -13.415 -4.075 -7.466 1.00 0.00 O ATOM 509 OD2 ASP A 30 -13.280 -5.994 -6.500 1.00 0.00 O ATOM 0 H ASP A 30 -12.320 -2.396 -3.284 1.00 0.00 H new ATOM 0 HA ASP A 30 -14.566 -3.404 -4.976 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -11.912 -3.279 -5.552 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -11.918 -4.824 -4.725 1.00 0.00 H new