USER MOD reduce.3.24.130724 H: found=0, std=0, add=147, rem=0, adj=4 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 Single : A 16 ASN : amide:sc= 0.303 X(o=0.3,f=0) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 18 MET CE :methyl 168:sc= 0 (180deg=-0.199) USER MOD Single : A 26 LYS NZ :NH3+ -163:sc= 0 (180deg=-0.485) USER MOD Single : A 27 LYS NZ :NH3+ -159:sc= 0.025 (180deg=-0.589) USER MOD Single : A 29 GLN : amide:sc= -0.0185 X(o=-0.019,f=0) USER MOD ----------------------------------------------------------------- ATOM 224 N LEU A 15 5.194 -4.381 -4.227 1.00 0.00 N ATOM 225 CA LEU A 15 4.245 -4.120 -3.092 1.00 0.00 C ATOM 226 C LEU A 15 5.072 -3.809 -1.832 1.00 0.00 C ATOM 227 O LEU A 15 5.352 -4.680 -1.019 1.00 0.00 O ATOM 228 CB LEU A 15 3.325 -5.340 -2.879 1.00 0.00 C ATOM 229 CG LEU A 15 1.882 -4.862 -2.651 1.00 0.00 C ATOM 230 CD1 LEU A 15 1.308 -4.260 -3.941 1.00 0.00 C ATOM 231 CD2 LEU A 15 1.018 -6.046 -2.225 1.00 0.00 C ATOM 0 HA LEU A 15 3.604 -3.267 -3.317 1.00 0.00 H new ATOM 0 HB2 LEU A 15 3.368 -5.997 -3.747 1.00 0.00 H new ATOM 0 HB3 LEU A 15 3.666 -5.921 -2.022 1.00 0.00 H new ATOM 0 HG LEU A 15 1.883 -4.100 -1.872 1.00 0.00 H new ATOM 0 HD11 LEU A 15 0.286 -3.926 -3.763 1.00 0.00 H new ATOM 0 HD12 LEU A 15 1.918 -3.411 -4.249 1.00 0.00 H new ATOM 0 HD13 LEU A 15 1.312 -5.014 -4.728 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -0.006 -5.709 -2.063 1.00 0.00 H new ATOM 0 HD22 LEU A 15 1.031 -6.806 -3.007 1.00 0.00 H new ATOM 0 HD23 LEU A 15 1.411 -6.470 -1.301 1.00 0.00 H new ATOM 243 N ASN A 16 5.496 -2.564 -1.698 1.00 0.00 N ATOM 244 CA ASN A 16 6.346 -2.156 -0.529 1.00 0.00 C ATOM 245 C ASN A 16 5.760 -0.902 0.142 1.00 0.00 C ATOM 246 O ASN A 16 5.413 -0.940 1.310 1.00 0.00 O ATOM 247 CB ASN A 16 7.781 -1.864 -1.015 1.00 0.00 C ATOM 248 CG ASN A 16 8.380 -3.108 -1.688 1.00 0.00 C ATOM 249 OD1 ASN A 16 8.956 -3.949 -1.031 1.00 0.00 O ATOM 250 ND2 ASN A 16 8.268 -3.262 -2.981 1.00 0.00 N ATOM 0 H ASN A 16 5.286 -1.812 -2.355 1.00 0.00 H new ATOM 0 HA ASN A 16 6.365 -2.967 0.199 1.00 0.00 H new ATOM 0 HB2 ASN A 16 7.772 -1.031 -1.718 1.00 0.00 H new ATOM 0 HB3 ASN A 16 8.403 -1.563 -0.172 1.00 0.00 H new ATOM 0 HD21 ASN A 16 8.664 -4.086 -3.433 1.00 0.00 H new ATOM 0 HD22 ASN A 16 7.785 -2.558 -3.538 1.00 0.00 H new ATOM 257 N SER A 17 5.651 0.206 -0.583 1.00 0.00 N ATOM 258 CA SER A 17 5.089 1.465 0.014 1.00 0.00 C ATOM 259 C SER A 17 4.017 2.052 -0.923 1.00 0.00 C ATOM 260 O SER A 17 2.844 1.967 -0.618 1.00 0.00 O ATOM 261 CB SER A 17 6.227 2.474 0.249 1.00 0.00 C ATOM 262 OG SER A 17 5.716 3.616 0.930 1.00 0.00 O ATOM 0 H SER A 17 5.929 0.284 -1.561 1.00 0.00 H new ATOM 0 HA SER A 17 4.620 1.242 0.972 1.00 0.00 H new ATOM 0 HB2 SER A 17 7.021 2.013 0.836 1.00 0.00 H new ATOM 0 HB3 SER A 17 6.666 2.771 -0.703 1.00 0.00 H new ATOM 0 HG SER A 17 6.441 4.258 1.081 1.00 0.00 H new ATOM 268 N MET A 18 4.405 2.628 -2.060 1.00 0.00 N ATOM 269 CA MET A 18 3.394 3.211 -3.027 1.00 0.00 C ATOM 270 C MET A 18 2.570 2.085 -3.701 1.00 0.00 C ATOM 271 O MET A 18 1.423 2.290 -4.064 1.00 0.00 O ATOM 272 CB MET A 18 4.110 4.068 -4.098 1.00 0.00 C ATOM 273 CG MET A 18 5.071 3.215 -4.951 1.00 0.00 C ATOM 274 SD MET A 18 6.744 3.902 -4.857 1.00 0.00 S ATOM 275 CE MET A 18 7.644 2.347 -5.078 1.00 0.00 C ATOM 0 H MET A 18 5.377 2.717 -2.355 1.00 0.00 H new ATOM 0 HA MET A 18 2.710 3.849 -2.467 1.00 0.00 H new ATOM 0 HB2 MET A 18 3.369 4.540 -4.744 1.00 0.00 H new ATOM 0 HB3 MET A 18 4.666 4.870 -3.612 1.00 0.00 H new ATOM 0 HG2 MET A 18 5.070 2.184 -4.596 1.00 0.00 H new ATOM 0 HG3 MET A 18 4.733 3.196 -5.987 1.00 0.00 H new ATOM 0 HE1 MET A 18 8.697 2.559 -5.266 1.00 0.00 H new ATOM 0 HE2 MET A 18 7.551 1.742 -4.176 1.00 0.00 H new ATOM 0 HE3 MET A 18 7.227 1.803 -5.925 1.00 0.00 H new ATOM 285 N GLU A 19 3.140 0.902 -3.836 1.00 0.00 N ATOM 286 CA GLU A 19 2.407 -0.263 -4.438 1.00 0.00 C ATOM 287 C GLU A 19 1.580 -0.924 -3.321 1.00 0.00 C ATOM 288 O GLU A 19 0.454 -1.333 -3.548 1.00 0.00 O ATOM 289 CB GLU A 19 3.388 -1.290 -5.043 1.00 0.00 C ATOM 290 CG GLU A 19 4.633 -0.618 -5.658 1.00 0.00 C ATOM 291 CD GLU A 19 5.847 -0.856 -4.745 1.00 0.00 C ATOM 292 OE1 GLU A 19 5.932 -0.204 -3.712 1.00 0.00 O ATOM 293 OE2 GLU A 19 6.662 -1.696 -5.085 1.00 0.00 O ATOM 0 H GLU A 19 4.097 0.695 -3.549 1.00 0.00 H new ATOM 0 HA GLU A 19 1.763 0.088 -5.245 1.00 0.00 H new ATOM 0 HB2 GLU A 19 3.701 -1.990 -4.268 1.00 0.00 H new ATOM 0 HB3 GLU A 19 2.875 -1.871 -5.810 1.00 0.00 H new ATOM 0 HG2 GLU A 19 4.826 -1.024 -6.651 1.00 0.00 H new ATOM 0 HG3 GLU A 19 4.460 0.451 -5.779 1.00 0.00 H new ATOM 300 N ARG A 20 2.126 -0.999 -2.104 1.00 0.00 N ATOM 301 CA ARG A 20 1.376 -1.599 -0.947 1.00 0.00 C ATOM 302 C ARG A 20 0.109 -0.782 -0.677 1.00 0.00 C ATOM 303 O ARG A 20 -0.978 -1.325 -0.659 1.00 0.00 O ATOM 304 CB ARG A 20 2.271 -1.625 0.307 1.00 0.00 C ATOM 305 CG ARG A 20 2.479 -3.069 0.781 1.00 0.00 C ATOM 306 CD ARG A 20 1.591 -3.344 1.998 1.00 0.00 C ATOM 307 NE ARG A 20 1.644 -4.798 2.337 1.00 0.00 N ATOM 308 CZ ARG A 20 0.543 -5.501 2.407 1.00 0.00 C ATOM 309 NH1 ARG A 20 0.016 -5.997 1.315 1.00 0.00 N ATOM 310 NH2 ARG A 20 -0.029 -5.705 3.570 1.00 0.00 N ATOM 0 H ARG A 20 3.063 -0.666 -1.875 1.00 0.00 H new ATOM 0 HA ARG A 20 1.094 -2.623 -1.194 1.00 0.00 H new ATOM 0 HB2 ARG A 20 3.234 -1.165 0.085 1.00 0.00 H new ATOM 0 HB3 ARG A 20 1.813 -1.036 1.102 1.00 0.00 H new ATOM 0 HG2 ARG A 20 2.237 -3.764 -0.023 1.00 0.00 H new ATOM 0 HG3 ARG A 20 3.526 -3.231 1.038 1.00 0.00 H new ATOM 0 HD2 ARG A 20 1.926 -2.749 2.848 1.00 0.00 H new ATOM 0 HD3 ARG A 20 0.564 -3.047 1.786 1.00 0.00 H new ATOM 0 HE ARG A 20 2.543 -5.245 2.515 1.00 0.00 H new ATOM 0 HH11 ARG A 20 0.464 -5.835 0.413 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -0.842 -6.546 1.367 1.00 0.00 H new ATOM 0 HH21 ARG A 20 0.385 -5.316 4.417 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -0.888 -6.253 3.627 1.00 0.00 H new ATOM 324 N VAL A 21 0.251 0.514 -0.516 1.00 0.00 N ATOM 325 CA VAL A 21 -0.935 1.418 -0.298 1.00 0.00 C ATOM 326 C VAL A 21 -1.917 1.288 -1.498 1.00 0.00 C ATOM 327 O VAL A 21 -3.119 1.287 -1.304 1.00 0.00 O ATOM 328 CB VAL A 21 -0.429 2.873 -0.165 1.00 0.00 C ATOM 329 CG1 VAL A 21 0.333 3.271 -1.432 1.00 0.00 C ATOM 330 CG2 VAL A 21 -1.606 3.835 0.054 1.00 0.00 C ATOM 0 H VAL A 21 1.151 0.994 -0.526 1.00 0.00 H new ATOM 0 HA VAL A 21 -1.465 1.136 0.612 1.00 0.00 H new ATOM 0 HB VAL A 21 0.237 2.934 0.696 1.00 0.00 H new ATOM 0 HG11 VAL A 21 0.688 4.297 -1.336 1.00 0.00 H new ATOM 0 HG12 VAL A 21 1.184 2.604 -1.570 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -0.330 3.196 -2.294 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -1.231 4.854 0.145 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -2.288 3.774 -0.794 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -2.136 3.560 0.966 1.00 0.00 H new ATOM 340 N GLU A 22 -1.399 1.155 -2.727 1.00 0.00 N ATOM 341 CA GLU A 22 -2.279 0.999 -3.941 1.00 0.00 C ATOM 342 C GLU A 22 -3.144 -0.267 -3.796 1.00 0.00 C ATOM 343 O GLU A 22 -4.306 -0.247 -4.152 1.00 0.00 O ATOM 344 CB GLU A 22 -1.416 0.915 -5.216 1.00 0.00 C ATOM 345 CG GLU A 22 -2.305 0.791 -6.474 1.00 0.00 C ATOM 346 CD GLU A 22 -3.182 2.040 -6.650 1.00 0.00 C ATOM 347 OE1 GLU A 22 -2.732 2.973 -7.292 1.00 0.00 O ATOM 348 OE2 GLU A 22 -4.295 2.040 -6.145 1.00 0.00 O ATOM 0 H GLU A 22 -0.399 1.150 -2.927 1.00 0.00 H new ATOM 0 HA GLU A 22 -2.933 1.867 -4.023 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -0.789 1.803 -5.295 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -0.747 0.057 -5.152 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -1.678 0.655 -7.355 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -2.937 -0.093 -6.392 1.00 0.00 H new ATOM 355 N TRP A 23 -2.598 -1.349 -3.240 1.00 0.00 N ATOM 356 CA TRP A 23 -3.405 -2.606 -3.022 1.00 0.00 C ATOM 357 C TRP A 23 -4.655 -2.250 -2.169 1.00 0.00 C ATOM 358 O TRP A 23 -5.745 -2.729 -2.436 1.00 0.00 O ATOM 359 CB TRP A 23 -2.524 -3.673 -2.299 1.00 0.00 C ATOM 360 CG TRP A 23 -3.369 -4.651 -1.518 1.00 0.00 C ATOM 361 CD1 TRP A 23 -4.292 -5.466 -2.053 1.00 0.00 C ATOM 362 CD2 TRP A 23 -3.413 -4.884 -0.086 1.00 0.00 C ATOM 363 NE1 TRP A 23 -4.888 -6.205 -1.052 1.00 0.00 N ATOM 364 CE2 TRP A 23 -4.381 -5.879 0.184 1.00 0.00 C ATOM 365 CE3 TRP A 23 -2.713 -4.341 0.990 1.00 0.00 C ATOM 366 CZ2 TRP A 23 -4.642 -6.315 1.480 1.00 0.00 C ATOM 367 CZ3 TRP A 23 -2.976 -4.766 2.293 1.00 0.00 C ATOM 368 CH2 TRP A 23 -3.939 -5.751 2.544 1.00 0.00 C ATOM 0 H TRP A 23 -1.628 -1.407 -2.931 1.00 0.00 H new ATOM 0 HA TRP A 23 -3.729 -3.022 -3.976 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -1.927 -4.212 -3.034 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -1.826 -3.175 -1.626 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -4.531 -5.533 -3.104 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -5.613 -6.905 -1.209 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -1.961 -3.586 0.814 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -5.381 -7.082 1.659 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -2.431 -4.330 3.117 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -4.136 -6.072 3.556 1.00 0.00 H new ATOM 379 N LEU A 24 -4.487 -1.406 -1.163 1.00 0.00 N ATOM 380 CA LEU A 24 -5.635 -0.997 -0.288 1.00 0.00 C ATOM 381 C LEU A 24 -6.618 -0.129 -1.096 1.00 0.00 C ATOM 382 O LEU A 24 -7.813 -0.307 -0.991 1.00 0.00 O ATOM 383 CB LEU A 24 -5.128 -0.191 0.929 1.00 0.00 C ATOM 384 CG LEU A 24 -4.420 -1.101 1.958 1.00 0.00 C ATOM 385 CD1 LEU A 24 -5.170 -2.441 2.123 1.00 0.00 C ATOM 386 CD2 LEU A 24 -2.987 -1.372 1.498 1.00 0.00 C ATOM 0 H LEU A 24 -3.593 -0.983 -0.914 1.00 0.00 H new ATOM 0 HA LEU A 24 -6.139 -1.896 0.066 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -4.439 0.583 0.592 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -5.967 0.315 1.406 1.00 0.00 H new ATOM 0 HG LEU A 24 -4.413 -0.590 2.921 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -4.650 -3.062 2.853 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -6.186 -2.249 2.468 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -5.204 -2.959 1.165 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -2.487 -2.014 2.224 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -3.004 -1.867 0.527 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -2.447 -0.429 1.415 1.00 0.00 H new ATOM 398 N ARG A 25 -6.114 0.795 -1.913 1.00 0.00 N ATOM 399 CA ARG A 25 -7.011 1.671 -2.759 1.00 0.00 C ATOM 400 C ARG A 25 -7.753 0.804 -3.795 1.00 0.00 C ATOM 401 O ARG A 25 -8.946 0.960 -3.987 1.00 0.00 O ATOM 402 CB ARG A 25 -6.174 2.734 -3.490 1.00 0.00 C ATOM 403 CG ARG A 25 -5.851 3.895 -2.537 1.00 0.00 C ATOM 404 CD ARG A 25 -4.338 3.959 -2.294 1.00 0.00 C ATOM 405 NE ARG A 25 -3.735 5.044 -3.126 1.00 0.00 N ATOM 406 CZ ARG A 25 -3.309 4.787 -4.336 1.00 0.00 C ATOM 407 NH1 ARG A 25 -2.119 4.268 -4.514 1.00 0.00 N ATOM 408 NH2 ARG A 25 -4.076 5.049 -5.366 1.00 0.00 N ATOM 0 H ARG A 25 -5.116 0.976 -2.026 1.00 0.00 H new ATOM 0 HA ARG A 25 -7.734 2.167 -2.111 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -5.250 2.290 -3.861 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -6.720 3.106 -4.357 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -6.201 4.836 -2.963 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -6.375 3.759 -1.591 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -4.138 4.144 -1.239 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -3.880 3.001 -2.542 1.00 0.00 H new ATOM 0 HE ARG A 25 -3.655 5.988 -2.749 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -1.526 4.065 -3.710 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -1.786 4.067 -5.457 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -5.002 5.452 -5.223 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -3.747 4.850 -6.311 1.00 0.00 H new ATOM 422 N LYS A 26 -7.052 -0.126 -4.434 1.00 0.00 N ATOM 423 CA LYS A 26 -7.694 -1.049 -5.439 1.00 0.00 C ATOM 424 C LYS A 26 -8.716 -1.970 -4.734 1.00 0.00 C ATOM 425 O LYS A 26 -9.671 -2.411 -5.345 1.00 0.00 O ATOM 426 CB LYS A 26 -6.615 -1.915 -6.119 1.00 0.00 C ATOM 427 CG LYS A 26 -5.709 -1.045 -7.005 1.00 0.00 C ATOM 428 CD LYS A 26 -6.480 -0.559 -8.244 1.00 0.00 C ATOM 429 CE LYS A 26 -6.638 0.968 -8.198 1.00 0.00 C ATOM 430 NZ LYS A 26 -5.529 1.620 -8.963 1.00 0.00 N ATOM 0 H LYS A 26 -6.053 -0.281 -4.296 1.00 0.00 H new ATOM 0 HA LYS A 26 -8.206 -0.448 -6.190 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -6.016 -2.422 -5.362 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -7.088 -2.690 -6.722 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -5.346 -0.189 -6.436 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -4.834 -1.617 -7.314 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -5.950 -0.851 -9.150 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -7.461 -1.033 -8.282 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -7.601 1.255 -8.621 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -6.629 1.312 -7.164 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -5.468 2.624 -8.698 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -4.629 1.148 -8.741 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -5.718 1.542 -9.983 1.00 0.00 H new ATOM 444 N LYS A 27 -8.520 -2.248 -3.453 1.00 0.00 N ATOM 445 CA LYS A 27 -9.465 -3.114 -2.678 1.00 0.00 C ATOM 446 C LYS A 27 -10.639 -2.258 -2.139 1.00 0.00 C ATOM 447 O LYS A 27 -11.778 -2.699 -2.144 1.00 0.00 O ATOM 448 CB LYS A 27 -8.683 -3.762 -1.517 1.00 0.00 C ATOM 449 CG LYS A 27 -9.585 -4.696 -0.694 1.00 0.00 C ATOM 450 CD LYS A 27 -9.514 -6.139 -1.235 1.00 0.00 C ATOM 451 CE LYS A 27 -10.343 -6.302 -2.528 1.00 0.00 C ATOM 452 NZ LYS A 27 -11.773 -5.909 -2.303 1.00 0.00 N ATOM 0 H LYS A 27 -7.729 -1.901 -2.911 1.00 0.00 H new ATOM 0 HA LYS A 27 -9.882 -3.893 -3.317 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -7.838 -4.324 -1.913 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -8.274 -2.985 -0.871 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -9.277 -4.679 0.351 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -10.614 -4.339 -0.729 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -8.475 -6.404 -1.432 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -9.881 -6.831 -0.477 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -9.914 -5.688 -3.319 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -10.296 -7.337 -2.867 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -12.372 -6.344 -3.034 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -12.079 -6.236 -1.364 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -11.861 -4.874 -2.355 1.00 0.00 H new ATOM 466 N LEU A 28 -10.364 -1.044 -1.679 1.00 0.00 N ATOM 467 CA LEU A 28 -11.441 -0.139 -1.136 1.00 0.00 C ATOM 468 C LEU A 28 -12.377 0.329 -2.267 1.00 0.00 C ATOM 469 O LEU A 28 -13.575 0.423 -2.064 1.00 0.00 O ATOM 470 CB LEU A 28 -10.799 1.092 -0.465 1.00 0.00 C ATOM 471 CG LEU A 28 -11.450 1.347 0.902 1.00 0.00 C ATOM 472 CD1 LEU A 28 -10.475 2.114 1.799 1.00 0.00 C ATOM 473 CD2 LEU A 28 -12.731 2.173 0.721 1.00 0.00 C ATOM 0 H LEU A 28 -9.427 -0.642 -1.659 1.00 0.00 H new ATOM 0 HA LEU A 28 -12.023 -0.697 -0.403 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -9.728 0.932 -0.342 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -10.919 1.968 -1.103 1.00 0.00 H new ATOM 0 HG LEU A 28 -11.698 0.391 1.364 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -10.938 2.294 2.769 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -9.566 1.527 1.934 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -10.225 3.067 1.333 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -13.189 2.351 1.694 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -12.486 3.127 0.255 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -13.429 1.628 0.086 1.00 0.00 H new ATOM 485 N GLN A 29 -11.840 0.616 -3.452 1.00 0.00 N ATOM 486 CA GLN A 29 -12.693 1.077 -4.614 1.00 0.00 C ATOM 487 C GLN A 29 -13.800 0.045 -4.953 1.00 0.00 C ATOM 488 O GLN A 29 -14.828 0.421 -5.490 1.00 0.00 O ATOM 489 CB GLN A 29 -11.818 1.341 -5.859 1.00 0.00 C ATOM 490 CG GLN A 29 -11.035 0.080 -6.265 1.00 0.00 C ATOM 491 CD GLN A 29 -11.547 -0.455 -7.609 1.00 0.00 C ATOM 492 OE1 GLN A 29 -11.354 0.167 -8.635 1.00 0.00 O ATOM 493 NE2 GLN A 29 -12.186 -1.594 -7.652 1.00 0.00 N ATOM 0 H GLN A 29 -10.844 0.549 -3.659 1.00 0.00 H new ATOM 0 HA GLN A 29 -13.177 2.007 -4.315 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -12.448 1.664 -6.688 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -11.122 2.154 -5.652 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -9.972 0.312 -6.339 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -11.142 -0.686 -5.497 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -12.350 -2.119 -6.793 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -12.521 -1.958 -8.544 1.00 0.00 H new ATOM 502 N ASP A 30 -13.608 -1.238 -4.627 1.00 0.00 N ATOM 503 CA ASP A 30 -14.660 -2.283 -4.908 1.00 0.00 C ATOM 504 C ASP A 30 -15.966 -1.886 -4.192 1.00 0.00 C ATOM 505 O ASP A 30 -16.981 -1.682 -4.833 1.00 0.00 O ATOM 506 CB ASP A 30 -14.187 -3.661 -4.397 1.00 0.00 C ATOM 507 CG ASP A 30 -13.027 -4.177 -5.254 1.00 0.00 C ATOM 508 OD1 ASP A 30 -13.274 -4.585 -6.377 1.00 0.00 O ATOM 509 OD2 ASP A 30 -11.910 -4.158 -4.771 1.00 0.00 O ATOM 0 H ASP A 30 -12.764 -1.595 -4.179 1.00 0.00 H new ATOM 0 HA ASP A 30 -14.831 -2.346 -5.983 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -13.872 -3.582 -3.356 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -15.014 -4.371 -4.427 1.00 0.00 H new