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 Single : A 16 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 SER OG : rot 38:sc= 0.199 USER MOD Single : A 18 MET CE :methyl 171:sc= 0 (180deg=-0.173) USER MOD Single : A 26 LYS NZ :NH3+ 151:sc= 0.478 (180deg=0.0627) 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 5.466 -4.445 -4.177 1.00 0.00 N ATOM 225 CA LEU A 15 4.322 -3.887 -3.369 1.00 0.00 C ATOM 226 C LEU A 15 4.759 -3.708 -1.904 1.00 0.00 C ATOM 227 O LEU A 15 4.274 -4.359 -0.990 1.00 0.00 O ATOM 228 CB LEU A 15 3.087 -4.791 -3.514 1.00 0.00 C ATOM 229 CG LEU A 15 2.124 -4.168 -4.539 1.00 0.00 C ATOM 230 CD1 LEU A 15 2.814 -4.020 -5.905 1.00 0.00 C ATOM 231 CD2 LEU A 15 0.900 -5.068 -4.689 1.00 0.00 C ATOM 0 HA LEU A 15 4.042 -2.903 -3.745 1.00 0.00 H new ATOM 0 HB2 LEU A 15 3.387 -5.788 -3.837 1.00 0.00 H new ATOM 0 HB3 LEU A 15 2.589 -4.905 -2.551 1.00 0.00 H new ATOM 0 HG LEU A 15 1.824 -3.181 -4.187 1.00 0.00 H new ATOM 0 HD11 LEU A 15 2.118 -3.578 -6.618 1.00 0.00 H new ATOM 0 HD12 LEU A 15 3.688 -3.376 -5.803 1.00 0.00 H new ATOM 0 HD13 LEU A 15 3.126 -5.001 -6.263 1.00 0.00 H new ATOM 0 HD21 LEU A 15 0.214 -4.631 -5.415 1.00 0.00 H new ATOM 0 HD22 LEU A 15 1.213 -6.054 -5.033 1.00 0.00 H new ATOM 0 HD23 LEU A 15 0.398 -5.163 -3.726 1.00 0.00 H new ATOM 243 N ASN A 16 5.707 -2.821 -1.712 1.00 0.00 N ATOM 244 CA ASN A 16 6.269 -2.541 -0.348 1.00 0.00 C ATOM 245 C ASN A 16 5.405 -1.497 0.374 1.00 0.00 C ATOM 246 O ASN A 16 4.979 -1.720 1.494 1.00 0.00 O ATOM 247 CB ASN A 16 7.716 -2.017 -0.474 1.00 0.00 C ATOM 248 CG ASN A 16 8.529 -2.908 -1.429 1.00 0.00 C ATOM 249 OD1 ASN A 16 8.766 -2.537 -2.559 1.00 0.00 O ATOM 250 ND2 ASN A 16 8.959 -4.073 -1.027 1.00 0.00 N ATOM 0 H ASN A 16 6.125 -2.267 -2.459 1.00 0.00 H new ATOM 0 HA ASN A 16 6.269 -3.466 0.229 1.00 0.00 H new ATOM 0 HB2 ASN A 16 7.707 -0.991 -0.843 1.00 0.00 H new ATOM 0 HB3 ASN A 16 8.189 -1.999 0.508 1.00 0.00 H new ATOM 0 HD21 ASN A 16 9.492 -4.667 -1.662 1.00 0.00 H new ATOM 0 HD22 ASN A 16 8.762 -4.389 -0.077 1.00 0.00 H new ATOM 257 N SER A 17 5.149 -0.361 -0.259 1.00 0.00 N ATOM 258 CA SER A 17 4.315 0.709 0.387 1.00 0.00 C ATOM 259 C SER A 17 3.687 1.612 -0.686 1.00 0.00 C ATOM 260 O SER A 17 2.483 1.722 -0.755 1.00 0.00 O ATOM 261 CB SER A 17 5.189 1.550 1.331 1.00 0.00 C ATOM 262 OG SER A 17 5.038 1.071 2.663 1.00 0.00 O ATOM 0 H SER A 17 5.485 -0.135 -1.195 1.00 0.00 H new ATOM 0 HA SER A 17 3.517 0.237 0.961 1.00 0.00 H new ATOM 0 HB2 SER A 17 6.234 1.491 1.027 1.00 0.00 H new ATOM 0 HB3 SER A 17 4.900 2.599 1.275 1.00 0.00 H new ATOM 0 HG SER A 17 4.963 0.094 2.653 1.00 0.00 H new ATOM 268 N MET A 18 4.501 2.255 -1.515 1.00 0.00 N ATOM 269 CA MET A 18 3.970 3.170 -2.598 1.00 0.00 C ATOM 270 C MET A 18 3.145 2.392 -3.653 1.00 0.00 C ATOM 271 O MET A 18 2.252 2.951 -4.267 1.00 0.00 O ATOM 272 CB MET A 18 5.150 3.864 -3.300 1.00 0.00 C ATOM 273 CG MET A 18 5.457 5.203 -2.620 1.00 0.00 C ATOM 274 SD MET A 18 6.724 4.961 -1.347 1.00 0.00 S ATOM 275 CE MET A 18 5.653 5.188 0.094 1.00 0.00 C ATOM 0 H MET A 18 5.518 2.183 -1.485 1.00 0.00 H new ATOM 0 HA MET A 18 3.316 3.903 -2.126 1.00 0.00 H new ATOM 0 HB2 MET A 18 6.030 3.222 -3.269 1.00 0.00 H new ATOM 0 HB3 MET A 18 4.912 4.028 -4.351 1.00 0.00 H new ATOM 0 HG2 MET A 18 5.802 5.927 -3.358 1.00 0.00 H new ATOM 0 HG3 MET A 18 4.551 5.612 -2.173 1.00 0.00 H new ATOM 0 HE1 MET A 18 6.200 4.923 0.999 1.00 0.00 H new ATOM 0 HE2 MET A 18 5.338 6.230 0.153 1.00 0.00 H new ATOM 0 HE3 MET A 18 4.776 4.548 -0.000 1.00 0.00 H new ATOM 285 N GLU A 19 3.438 1.122 -3.866 1.00 0.00 N ATOM 286 CA GLU A 19 2.683 0.301 -4.880 1.00 0.00 C ATOM 287 C GLU A 19 1.441 -0.323 -4.218 1.00 0.00 C ATOM 288 O GLU A 19 0.349 -0.255 -4.760 1.00 0.00 O ATOM 289 CB GLU A 19 3.575 -0.829 -5.438 1.00 0.00 C ATOM 290 CG GLU A 19 5.010 -0.338 -5.707 1.00 0.00 C ATOM 291 CD GLU A 19 5.966 -0.833 -4.603 1.00 0.00 C ATOM 292 OE1 GLU A 19 6.003 -0.219 -3.546 1.00 0.00 O ATOM 293 OE2 GLU A 19 6.650 -1.813 -4.832 1.00 0.00 O ATOM 0 H GLU A 19 4.175 0.616 -3.375 1.00 0.00 H new ATOM 0 HA GLU A 19 2.383 0.955 -5.698 1.00 0.00 H new ATOM 0 HB2 GLU A 19 3.600 -1.657 -4.730 1.00 0.00 H new ATOM 0 HB3 GLU A 19 3.142 -1.213 -6.362 1.00 0.00 H new ATOM 0 HG2 GLU A 19 5.348 -0.699 -6.678 1.00 0.00 H new ATOM 0 HG3 GLU A 19 5.026 0.751 -5.749 1.00 0.00 H new ATOM 300 N ARG A 20 1.608 -0.936 -3.054 1.00 0.00 N ATOM 301 CA ARG A 20 0.447 -1.588 -2.338 1.00 0.00 C ATOM 302 C ARG A 20 -0.518 -0.567 -1.725 1.00 0.00 C ATOM 303 O ARG A 20 -1.656 -0.902 -1.491 1.00 0.00 O ATOM 304 CB ARG A 20 0.955 -2.568 -1.257 1.00 0.00 C ATOM 305 CG ARG A 20 1.957 -1.882 -0.312 1.00 0.00 C ATOM 306 CD ARG A 20 1.893 -2.538 1.073 1.00 0.00 C ATOM 307 NE ARG A 20 1.417 -1.540 2.078 1.00 0.00 N ATOM 308 CZ ARG A 20 0.142 -1.249 2.167 1.00 0.00 C ATOM 309 NH1 ARG A 20 -0.673 -2.060 2.795 1.00 0.00 N ATOM 310 NH2 ARG A 20 -0.310 -0.146 1.628 1.00 0.00 N ATOM 0 H ARG A 20 2.502 -1.012 -2.570 1.00 0.00 H new ATOM 0 HA ARG A 20 -0.114 -2.144 -3.089 1.00 0.00 H new ATOM 0 HB2 ARG A 20 0.111 -2.949 -0.682 1.00 0.00 H new ATOM 0 HB3 ARG A 20 1.429 -3.426 -1.734 1.00 0.00 H new ATOM 0 HG2 ARG A 20 2.966 -1.961 -0.716 1.00 0.00 H new ATOM 0 HG3 ARG A 20 1.728 -0.819 -0.233 1.00 0.00 H new ATOM 0 HD2 ARG A 20 1.220 -3.395 1.050 1.00 0.00 H new ATOM 0 HD3 ARG A 20 2.877 -2.913 1.355 1.00 0.00 H new ATOM 0 HE ARG A 20 2.087 -1.083 2.697 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -0.315 -2.918 3.215 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -1.665 -1.833 2.864 1.00 0.00 H new ATOM 0 HH21 ARG A 20 0.329 0.483 1.141 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -1.301 0.085 1.694 1.00 0.00 H new ATOM 324 N VAL A 21 -0.110 0.663 -1.501 1.00 0.00 N ATOM 325 CA VAL A 21 -1.066 1.696 -0.955 1.00 0.00 C ATOM 326 C VAL A 21 -2.146 1.974 -2.035 1.00 0.00 C ATOM 327 O VAL A 21 -3.321 2.063 -1.726 1.00 0.00 O ATOM 328 CB VAL A 21 -0.294 2.986 -0.597 1.00 0.00 C ATOM 329 CG1 VAL A 21 0.408 3.540 -1.844 1.00 0.00 C ATOM 330 CG2 VAL A 21 -1.257 4.043 -0.035 1.00 0.00 C ATOM 0 H VAL A 21 0.838 0.999 -1.670 1.00 0.00 H new ATOM 0 HA VAL A 21 -1.547 1.333 -0.047 1.00 0.00 H new ATOM 0 HB VAL A 21 0.453 2.747 0.160 1.00 0.00 H new ATOM 0 HG11 VAL A 21 0.950 4.449 -1.583 1.00 0.00 H new ATOM 0 HG12 VAL A 21 1.108 2.798 -2.227 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -0.335 3.767 -2.609 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -0.701 4.947 0.213 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -2.016 4.278 -0.782 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -1.739 3.656 0.863 1.00 0.00 H new ATOM 340 N GLU A 22 -1.743 2.056 -3.304 1.00 0.00 N ATOM 341 CA GLU A 22 -2.719 2.269 -4.424 1.00 0.00 C ATOM 342 C GLU A 22 -3.468 0.948 -4.669 1.00 0.00 C ATOM 343 O GLU A 22 -4.663 0.950 -4.911 1.00 0.00 O ATOM 344 CB GLU A 22 -1.978 2.698 -5.704 1.00 0.00 C ATOM 345 CG GLU A 22 -1.386 4.110 -5.528 1.00 0.00 C ATOM 346 CD GLU A 22 -2.511 5.152 -5.431 1.00 0.00 C ATOM 347 OE1 GLU A 22 -3.008 5.561 -6.468 1.00 0.00 O ATOM 348 OE2 GLU A 22 -2.857 5.522 -4.320 1.00 0.00 O ATOM 0 H GLU A 22 -0.770 1.982 -3.600 1.00 0.00 H new ATOM 0 HA GLU A 22 -3.423 3.057 -4.157 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -1.182 1.987 -5.928 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -2.664 2.686 -6.551 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -0.771 4.144 -4.629 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -0.734 4.346 -6.369 1.00 0.00 H new ATOM 355 N TRP A 23 -2.774 -0.185 -4.553 1.00 0.00 N ATOM 356 CA TRP A 23 -3.429 -1.527 -4.712 1.00 0.00 C ATOM 357 C TRP A 23 -4.511 -1.638 -3.600 1.00 0.00 C ATOM 358 O TRP A 23 -5.659 -1.947 -3.875 1.00 0.00 O ATOM 359 CB TRP A 23 -2.300 -2.631 -4.682 1.00 0.00 C ATOM 360 CG TRP A 23 -2.480 -3.756 -3.670 1.00 0.00 C ATOM 361 CD1 TRP A 23 -1.536 -4.200 -2.802 1.00 0.00 C ATOM 362 CD2 TRP A 23 -3.621 -4.616 -3.467 1.00 0.00 C ATOM 363 NE1 TRP A 23 -2.052 -5.261 -2.077 1.00 0.00 N ATOM 364 CE2 TRP A 23 -3.336 -5.551 -2.452 1.00 0.00 C ATOM 365 CE3 TRP A 23 -4.859 -4.652 -4.060 1.00 0.00 C ATOM 366 CZ2 TRP A 23 -4.271 -6.498 -2.050 1.00 0.00 C ATOM 367 CZ3 TRP A 23 -5.815 -5.592 -3.667 1.00 0.00 C ATOM 368 CH2 TRP A 23 -5.522 -6.518 -2.663 1.00 0.00 C ATOM 0 H TRP A 23 -1.775 -0.224 -4.353 1.00 0.00 H new ATOM 0 HA TRP A 23 -3.944 -1.666 -5.662 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -2.228 -3.073 -5.676 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -1.347 -2.140 -4.482 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -0.542 -3.792 -2.694 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -1.539 -5.764 -1.353 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -5.097 -3.944 -4.840 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -4.031 -7.209 -1.273 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -6.785 -5.603 -4.142 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -6.262 -7.246 -2.363 1.00 0.00 H new ATOM 379 N LEU A 24 -4.155 -1.311 -2.370 1.00 0.00 N ATOM 380 CA LEU A 24 -5.130 -1.327 -1.223 1.00 0.00 C ATOM 381 C LEU A 24 -6.256 -0.294 -1.428 1.00 0.00 C ATOM 382 O LEU A 24 -7.364 -0.520 -0.975 1.00 0.00 O ATOM 383 CB LEU A 24 -4.387 -1.004 0.086 1.00 0.00 C ATOM 384 CG LEU A 24 -4.037 -2.291 0.854 1.00 0.00 C ATOM 385 CD1 LEU A 24 -5.312 -2.884 1.466 1.00 0.00 C ATOM 386 CD2 LEU A 24 -3.398 -3.333 -0.079 1.00 0.00 C ATOM 0 H LEU A 24 -3.210 -1.028 -2.111 1.00 0.00 H new ATOM 0 HA LEU A 24 -5.576 -2.320 -1.173 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -3.475 -0.450 -0.137 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -5.007 -0.361 0.711 1.00 0.00 H new ATOM 0 HG LEU A 24 -3.323 -2.038 1.638 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -5.065 -3.796 2.010 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -5.757 -2.162 2.151 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -6.022 -3.117 0.673 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -3.160 -4.233 0.489 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -4.096 -3.582 -0.878 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -2.484 -2.924 -0.510 1.00 0.00 H new ATOM 398 N ARG A 25 -5.990 0.824 -2.108 1.00 0.00 N ATOM 399 CA ARG A 25 -7.062 1.860 -2.350 1.00 0.00 C ATOM 400 C ARG A 25 -8.260 1.194 -3.075 1.00 0.00 C ATOM 401 O ARG A 25 -9.400 1.442 -2.731 1.00 0.00 O ATOM 402 CB ARG A 25 -6.459 3.068 -3.134 1.00 0.00 C ATOM 403 CG ARG A 25 -6.860 3.089 -4.627 1.00 0.00 C ATOM 404 CD ARG A 25 -5.859 3.933 -5.430 1.00 0.00 C ATOM 405 NE ARG A 25 -5.858 5.344 -4.932 1.00 0.00 N ATOM 406 CZ ARG A 25 -6.414 6.292 -5.638 1.00 0.00 C ATOM 407 NH1 ARG A 25 -7.699 6.525 -5.520 1.00 0.00 N ATOM 408 NH2 ARG A 25 -5.683 7.002 -6.462 1.00 0.00 N ATOM 0 H ARG A 25 -5.077 1.055 -2.501 1.00 0.00 H new ATOM 0 HA ARG A 25 -7.439 2.258 -1.408 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -6.785 3.996 -2.664 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -5.372 3.036 -3.057 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -6.887 2.072 -5.019 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -7.864 3.499 -4.736 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -4.859 3.507 -5.341 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -6.121 3.913 -6.488 1.00 0.00 H new ATOM 0 HE ARG A 25 -5.421 5.567 -4.037 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -8.262 5.967 -4.878 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -8.136 7.265 -6.070 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -4.684 6.813 -6.550 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -6.113 7.743 -7.015 1.00 0.00 H new ATOM 422 N LYS A 26 -7.991 0.307 -4.030 1.00 0.00 N ATOM 423 CA LYS A 26 -9.092 -0.427 -4.736 1.00 0.00 C ATOM 424 C LYS A 26 -9.581 -1.573 -3.825 1.00 0.00 C ATOM 425 O LYS A 26 -10.771 -1.794 -3.710 1.00 0.00 O ATOM 426 CB LYS A 26 -8.574 -1.002 -6.064 1.00 0.00 C ATOM 427 CG LYS A 26 -9.754 -1.258 -7.010 1.00 0.00 C ATOM 428 CD LYS A 26 -9.264 -1.972 -8.279 1.00 0.00 C ATOM 429 CE LYS A 26 -9.342 -3.495 -8.091 1.00 0.00 C ATOM 430 NZ LYS A 26 -10.726 -3.976 -8.387 1.00 0.00 N ATOM 0 H LYS A 26 -7.050 0.068 -4.343 1.00 0.00 H new ATOM 0 HA LYS A 26 -9.914 0.256 -4.951 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -7.871 -0.307 -6.523 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -8.032 -1.930 -5.883 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -10.508 -1.866 -6.509 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -10.230 -0.314 -7.275 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -9.872 -1.671 -9.132 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -8.238 -1.677 -8.499 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -8.628 -3.988 -8.750 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -9.067 -3.758 -7.070 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -10.686 -4.954 -8.738 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -11.298 -3.943 -7.519 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -11.158 -3.366 -9.110 1.00 0.00 H new ATOM 444 N LYS A 27 -8.654 -2.277 -3.167 1.00 0.00 N ATOM 445 CA LYS A 27 -9.010 -3.408 -2.224 1.00 0.00 C ATOM 446 C LYS A 27 -10.066 -2.948 -1.194 1.00 0.00 C ATOM 447 O LYS A 27 -10.986 -3.686 -0.890 1.00 0.00 O ATOM 448 CB LYS A 27 -7.742 -3.853 -1.475 1.00 0.00 C ATOM 449 CG LYS A 27 -7.953 -5.230 -0.826 1.00 0.00 C ATOM 450 CD LYS A 27 -6.915 -5.426 0.291 1.00 0.00 C ATOM 451 CE LYS A 27 -6.595 -6.916 0.488 1.00 0.00 C ATOM 452 NZ LYS A 27 -7.786 -7.634 1.045 1.00 0.00 N ATOM 0 H LYS A 27 -7.652 -2.106 -3.251 1.00 0.00 H new ATOM 0 HA LYS A 27 -9.421 -4.234 -2.805 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -6.901 -3.896 -2.167 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -7.489 -3.119 -0.710 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -8.961 -5.303 -0.419 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -7.854 -6.017 -1.574 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -6.002 -4.884 0.044 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -7.294 -5.005 1.222 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -6.305 -7.362 -0.464 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -5.746 -7.027 1.163 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -7.556 -8.640 1.173 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -8.044 -7.218 1.963 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -8.586 -7.543 0.386 1.00 0.00 H new ATOM 466 N LEU A 28 -9.937 -1.731 -0.673 1.00 0.00 N ATOM 467 CA LEU A 28 -10.930 -1.191 0.326 1.00 0.00 C ATOM 468 C LEU A 28 -12.338 -1.183 -0.303 1.00 0.00 C ATOM 469 O LEU A 28 -13.294 -1.608 0.321 1.00 0.00 O ATOM 470 CB LEU A 28 -10.541 0.245 0.723 1.00 0.00 C ATOM 471 CG LEU A 28 -9.284 0.228 1.608 1.00 0.00 C ATOM 472 CD1 LEU A 28 -8.470 1.502 1.366 1.00 0.00 C ATOM 473 CD2 LEU A 28 -9.691 0.158 3.084 1.00 0.00 C ATOM 0 H LEU A 28 -9.178 -1.089 -0.903 1.00 0.00 H new ATOM 0 HA LEU A 28 -10.928 -1.824 1.213 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -10.357 0.840 -0.171 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -11.365 0.718 1.257 1.00 0.00 H new ATOM 0 HG LEU A 28 -8.681 -0.644 1.357 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -7.579 1.489 1.994 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -8.175 1.552 0.318 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -9.076 2.374 1.614 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -8.797 0.146 3.708 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -10.298 1.028 3.336 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -10.268 -0.750 3.260 1.00 0.00 H new ATOM 485 N GLN A 29 -12.451 -0.730 -1.544 1.00 0.00 N ATOM 486 CA GLN A 29 -13.777 -0.712 -2.254 1.00 0.00 C ATOM 487 C GLN A 29 -14.207 -2.153 -2.598 1.00 0.00 C ATOM 488 O GLN A 29 -15.374 -2.482 -2.484 1.00 0.00 O ATOM 489 CB GLN A 29 -13.665 0.113 -3.548 1.00 0.00 C ATOM 490 CG GLN A 29 -13.850 1.606 -3.237 1.00 0.00 C ATOM 491 CD GLN A 29 -12.488 2.255 -2.960 1.00 0.00 C ATOM 492 OE1 GLN A 29 -11.813 2.686 -3.873 1.00 0.00 O ATOM 493 NE2 GLN A 29 -12.050 2.350 -1.731 1.00 0.00 N ATOM 0 H GLN A 29 -11.671 -0.370 -2.094 1.00 0.00 H new ATOM 0 HA GLN A 29 -14.523 -0.259 -1.600 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -12.692 -0.053 -4.012 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -14.419 -0.214 -4.264 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -14.336 2.104 -4.076 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -14.503 1.728 -2.373 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -12.612 1.990 -0.960 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -11.146 2.784 -1.544 1.00 0.00 H new ATOM 502 N ASP A 30 -13.272 -3.010 -3.005 1.00 0.00 N ATOM 503 CA ASP A 30 -13.610 -4.441 -3.349 1.00 0.00 C ATOM 504 C ASP A 30 -14.217 -5.141 -2.119 1.00 0.00 C ATOM 505 O ASP A 30 -15.281 -5.726 -2.209 1.00 0.00 O ATOM 506 CB ASP A 30 -12.338 -5.198 -3.791 1.00 0.00 C ATOM 507 CG ASP A 30 -11.783 -4.625 -5.106 1.00 0.00 C ATOM 508 OD1 ASP A 30 -12.535 -4.523 -6.065 1.00 0.00 O ATOM 509 OD2 ASP A 30 -10.605 -4.312 -5.138 1.00 0.00 O ATOM 0 H ASP A 30 -12.286 -2.771 -3.112 1.00 0.00 H new ATOM 0 HA ASP A 30 -14.331 -4.444 -4.166 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -11.580 -5.128 -3.011 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -12.567 -6.256 -3.919 1.00 0.00 H new