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 X(o=0,f=-0.004) USER MOD Single : A 17 SER OG : rot 180:sc= 0.0134 USER MOD Single : A 18 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ -132:sc= 0 (180deg=-0.595) USER MOD Single : A 29 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 224 N LEU A 15 3.394 0.312 5.182 1.00 0.00 N ATOM 225 CA LEU A 15 3.659 -0.402 3.883 1.00 0.00 C ATOM 226 C LEU A 15 5.022 0.067 3.307 1.00 0.00 C ATOM 227 O LEU A 15 5.980 -0.685 3.300 1.00 0.00 O ATOM 228 CB LEU A 15 2.522 -0.156 2.837 1.00 0.00 C ATOM 229 CG LEU A 15 1.504 0.934 3.277 1.00 0.00 C ATOM 230 CD1 LEU A 15 1.920 2.308 2.750 1.00 0.00 C ATOM 231 CD2 LEU A 15 0.116 0.597 2.725 1.00 0.00 C ATOM 0 HA LEU A 15 3.687 -1.473 4.086 1.00 0.00 H new ATOM 0 HB2 LEU A 15 2.969 0.137 1.887 1.00 0.00 H new ATOM 0 HB3 LEU A 15 1.990 -1.091 2.663 1.00 0.00 H new ATOM 0 HG LEU A 15 1.482 0.959 4.366 1.00 0.00 H new ATOM 0 HD11 LEU A 15 1.194 3.055 3.070 1.00 0.00 H new ATOM 0 HD12 LEU A 15 2.903 2.566 3.143 1.00 0.00 H new ATOM 0 HD13 LEU A 15 1.960 2.283 1.661 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -0.595 1.363 3.035 1.00 0.00 H new ATOM 0 HD22 LEU A 15 0.157 0.559 1.636 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -0.203 -0.372 3.110 1.00 0.00 H new ATOM 243 N ASN A 16 5.103 1.314 2.846 1.00 0.00 N ATOM 244 CA ASN A 16 6.357 1.905 2.270 1.00 0.00 C ATOM 245 C ASN A 16 6.040 3.349 1.812 1.00 0.00 C ATOM 246 O ASN A 16 4.890 3.765 1.795 1.00 0.00 O ATOM 247 CB ASN A 16 6.850 1.077 1.064 1.00 0.00 C ATOM 248 CG ASN A 16 8.382 1.091 1.014 1.00 0.00 C ATOM 249 OD1 ASN A 16 9.034 0.452 1.817 1.00 0.00 O ATOM 250 ND2 ASN A 16 8.994 1.799 0.101 1.00 0.00 N ATOM 0 H ASN A 16 4.314 1.960 2.852 1.00 0.00 H new ATOM 0 HA ASN A 16 7.142 1.902 3.026 1.00 0.00 H new ATOM 0 HB2 ASN A 16 6.489 0.052 1.144 1.00 0.00 H new ATOM 0 HB3 ASN A 16 6.443 1.487 0.139 1.00 0.00 H new ATOM 0 HD21 ASN A 16 10.013 1.813 0.065 1.00 0.00 H new ATOM 0 HD22 ASN A 16 8.452 2.337 -0.575 1.00 0.00 H new ATOM 257 N SER A 17 7.050 4.104 1.447 1.00 0.00 N ATOM 258 CA SER A 17 6.856 5.531 0.982 1.00 0.00 C ATOM 259 C SER A 17 5.956 5.566 -0.268 1.00 0.00 C ATOM 260 O SER A 17 4.869 6.120 -0.218 1.00 0.00 O ATOM 261 CB SER A 17 8.217 6.185 0.676 1.00 0.00 C ATOM 262 OG SER A 17 9.053 5.265 -0.024 1.00 0.00 O ATOM 0 H SER A 17 8.021 3.792 1.449 1.00 0.00 H new ATOM 0 HA SER A 17 6.371 6.094 1.780 1.00 0.00 H new ATOM 0 HB2 SER A 17 8.071 7.085 0.078 1.00 0.00 H new ATOM 0 HB3 SER A 17 8.699 6.494 1.604 1.00 0.00 H new ATOM 0 HG SER A 17 9.916 5.688 -0.216 1.00 0.00 H new ATOM 268 N MET A 18 6.379 4.958 -1.373 1.00 0.00 N ATOM 269 CA MET A 18 5.516 4.939 -2.609 1.00 0.00 C ATOM 270 C MET A 18 4.309 4.008 -2.383 1.00 0.00 C ATOM 271 O MET A 18 3.244 4.259 -2.910 1.00 0.00 O ATOM 272 CB MET A 18 6.313 4.470 -3.831 1.00 0.00 C ATOM 273 CG MET A 18 5.606 4.964 -5.101 1.00 0.00 C ATOM 274 SD MET A 18 6.468 4.324 -6.561 1.00 0.00 S ATOM 275 CE MET A 18 5.003 3.995 -7.572 1.00 0.00 C ATOM 0 H MET A 18 7.276 4.481 -1.465 1.00 0.00 H new ATOM 0 HA MET A 18 5.166 5.954 -2.800 1.00 0.00 H new ATOM 0 HB2 MET A 18 7.331 4.859 -3.790 1.00 0.00 H new ATOM 0 HB3 MET A 18 6.387 3.383 -3.839 1.00 0.00 H new ATOM 0 HG2 MET A 18 4.568 4.632 -5.104 1.00 0.00 H new ATOM 0 HG3 MET A 18 5.593 6.054 -5.122 1.00 0.00 H new ATOM 0 HE1 MET A 18 5.310 3.587 -8.535 1.00 0.00 H new ATOM 0 HE2 MET A 18 4.362 3.276 -7.061 1.00 0.00 H new ATOM 0 HE3 MET A 18 4.454 4.923 -7.729 1.00 0.00 H new ATOM 285 N GLU A 19 4.452 2.963 -1.568 1.00 0.00 N ATOM 286 CA GLU A 19 3.286 2.056 -1.268 1.00 0.00 C ATOM 287 C GLU A 19 2.149 2.877 -0.616 1.00 0.00 C ATOM 288 O GLU A 19 0.992 2.530 -0.745 1.00 0.00 O ATOM 289 CB GLU A 19 3.708 0.956 -0.293 1.00 0.00 C ATOM 290 CG GLU A 19 4.418 -0.175 -1.041 1.00 0.00 C ATOM 291 CD GLU A 19 4.272 -1.479 -0.248 1.00 0.00 C ATOM 292 OE1 GLU A 19 3.237 -2.115 -0.373 1.00 0.00 O ATOM 293 OE2 GLU A 19 5.194 -1.819 0.473 1.00 0.00 O ATOM 0 H GLU A 19 5.324 2.708 -1.105 1.00 0.00 H new ATOM 0 HA GLU A 19 2.945 1.608 -2.201 1.00 0.00 H new ATOM 0 HB2 GLU A 19 4.370 1.370 0.468 1.00 0.00 H new ATOM 0 HB3 GLU A 19 2.832 0.565 0.225 1.00 0.00 H new ATOM 0 HG2 GLU A 19 3.990 -0.292 -2.037 1.00 0.00 H new ATOM 0 HG3 GLU A 19 5.472 0.067 -1.173 1.00 0.00 H new ATOM 300 N ARG A 20 2.479 3.982 0.056 1.00 0.00 N ATOM 301 CA ARG A 20 1.438 4.856 0.702 1.00 0.00 C ATOM 302 C ARG A 20 0.881 5.917 -0.308 1.00 0.00 C ATOM 303 O ARG A 20 0.314 6.926 0.084 1.00 0.00 O ATOM 304 CB ARG A 20 2.077 5.565 1.892 1.00 0.00 C ATOM 305 CG ARG A 20 1.106 5.586 3.079 1.00 0.00 C ATOM 306 CD ARG A 20 1.796 6.191 4.307 1.00 0.00 C ATOM 307 NE ARG A 20 2.951 5.331 4.723 1.00 0.00 N ATOM 308 CZ ARG A 20 4.138 5.858 4.897 1.00 0.00 C ATOM 309 NH1 ARG A 20 4.436 6.443 6.032 1.00 0.00 N ATOM 310 NH2 ARG A 20 5.022 5.801 3.934 1.00 0.00 N ATOM 0 H ARG A 20 3.438 4.308 0.179 1.00 0.00 H new ATOM 0 HA ARG A 20 0.603 4.236 1.027 1.00 0.00 H new ATOM 0 HB2 ARG A 20 2.999 5.057 2.176 1.00 0.00 H new ATOM 0 HB3 ARG A 20 2.347 6.584 1.615 1.00 0.00 H new ATOM 0 HG2 ARG A 20 0.220 6.168 2.825 1.00 0.00 H new ATOM 0 HG3 ARG A 20 0.769 4.574 3.302 1.00 0.00 H new ATOM 0 HD2 ARG A 20 2.146 7.198 4.078 1.00 0.00 H new ATOM 0 HD3 ARG A 20 1.084 6.279 5.128 1.00 0.00 H new ATOM 0 HE ARG A 20 2.812 4.331 4.871 1.00 0.00 H new ATOM 0 HH11 ARG A 20 3.744 6.488 6.780 1.00 0.00 H new ATOM 0 HH12 ARG A 20 5.360 6.853 6.167 1.00 0.00 H new ATOM 0 HH21 ARG A 20 4.786 5.347 3.051 1.00 0.00 H new ATOM 0 HH22 ARG A 20 5.947 6.210 4.066 1.00 0.00 H new ATOM 324 N VAL A 21 0.988 5.641 -1.590 1.00 0.00 N ATOM 325 CA VAL A 21 0.420 6.529 -2.664 1.00 0.00 C ATOM 326 C VAL A 21 -0.559 5.690 -3.541 1.00 0.00 C ATOM 327 O VAL A 21 -1.580 6.185 -3.976 1.00 0.00 O ATOM 328 CB VAL A 21 1.571 7.159 -3.510 1.00 0.00 C ATOM 329 CG1 VAL A 21 1.973 6.279 -4.704 1.00 0.00 C ATOM 330 CG2 VAL A 21 1.113 8.521 -4.036 1.00 0.00 C ATOM 0 H VAL A 21 1.460 4.811 -1.948 1.00 0.00 H new ATOM 0 HA VAL A 21 -0.135 7.355 -2.219 1.00 0.00 H new ATOM 0 HB VAL A 21 2.441 7.256 -2.860 1.00 0.00 H new ATOM 0 HG11 VAL A 21 2.777 6.763 -5.259 1.00 0.00 H new ATOM 0 HG12 VAL A 21 2.315 5.309 -4.342 1.00 0.00 H new ATOM 0 HG13 VAL A 21 1.113 6.140 -5.359 1.00 0.00 H new ATOM 0 HG21 VAL A 21 1.911 8.969 -4.628 1.00 0.00 H new ATOM 0 HG22 VAL A 21 0.228 8.392 -4.658 1.00 0.00 H new ATOM 0 HG23 VAL A 21 0.874 9.174 -3.196 1.00 0.00 H new ATOM 340 N GLU A 22 -0.245 4.422 -3.775 1.00 0.00 N ATOM 341 CA GLU A 22 -1.118 3.506 -4.577 1.00 0.00 C ATOM 342 C GLU A 22 -2.187 2.891 -3.662 1.00 0.00 C ATOM 343 O GLU A 22 -3.335 2.763 -4.053 1.00 0.00 O ATOM 344 CB GLU A 22 -0.234 2.388 -5.126 1.00 0.00 C ATOM 345 CG GLU A 22 -0.009 2.560 -6.640 1.00 0.00 C ATOM 346 CD GLU A 22 0.614 3.934 -6.944 1.00 0.00 C ATOM 347 OE1 GLU A 22 1.826 4.038 -6.877 1.00 0.00 O ATOM 348 OE2 GLU A 22 -0.135 4.856 -7.236 1.00 0.00 O ATOM 0 H GLU A 22 0.607 3.982 -3.428 1.00 0.00 H new ATOM 0 HA GLU A 22 -1.605 4.052 -5.385 1.00 0.00 H new ATOM 0 HB2 GLU A 22 0.726 2.390 -4.609 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -0.699 1.422 -4.931 1.00 0.00 H new ATOM 0 HG2 GLU A 22 0.645 1.769 -7.008 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -0.958 2.460 -7.167 1.00 0.00 H new ATOM 355 N TRP A 23 -1.798 2.530 -2.441 1.00 0.00 N ATOM 356 CA TRP A 23 -2.744 1.941 -1.419 1.00 0.00 C ATOM 357 C TRP A 23 -4.037 2.797 -1.326 1.00 0.00 C ATOM 358 O TRP A 23 -5.123 2.282 -1.177 1.00 0.00 O ATOM 359 CB TRP A 23 -2.005 1.948 -0.031 1.00 0.00 C ATOM 360 CG TRP A 23 -2.117 3.293 0.639 1.00 0.00 C ATOM 361 CD1 TRP A 23 -1.474 4.370 0.261 1.00 0.00 C ATOM 362 CD2 TRP A 23 -2.970 3.706 1.719 1.00 0.00 C ATOM 363 NE1 TRP A 23 -1.842 5.431 1.071 1.00 0.00 N ATOM 364 CE2 TRP A 23 -2.755 5.053 2.006 1.00 0.00 C ATOM 365 CE3 TRP A 23 -3.864 3.022 2.460 1.00 0.00 C ATOM 366 CZ2 TRP A 23 -3.433 5.701 3.035 1.00 0.00 C ATOM 367 CZ3 TRP A 23 -4.569 3.631 3.507 1.00 0.00 C ATOM 368 CH2 TRP A 23 -4.347 4.981 3.802 1.00 0.00 C ATOM 0 H TRP A 23 -0.838 2.624 -2.108 1.00 0.00 H new ATOM 0 HA TRP A 23 -3.026 0.928 -1.705 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -2.431 1.180 0.615 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -0.954 1.696 -0.174 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -0.768 4.422 -0.554 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -1.474 6.378 0.978 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -4.041 1.979 2.242 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -3.253 6.747 3.236 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -5.281 3.060 4.084 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -4.877 5.458 4.613 1.00 0.00 H new ATOM 379 N LEU A 24 -3.858 4.109 -1.377 1.00 0.00 N ATOM 380 CA LEU A 24 -4.944 5.094 -1.243 1.00 0.00 C ATOM 381 C LEU A 24 -5.771 5.199 -2.521 1.00 0.00 C ATOM 382 O LEU A 24 -6.966 5.448 -2.462 1.00 0.00 O ATOM 383 CB LEU A 24 -4.333 6.421 -0.787 1.00 0.00 C ATOM 384 CG LEU A 24 -3.751 7.226 -1.968 1.00 0.00 C ATOM 385 CD1 LEU A 24 -4.846 8.074 -2.638 1.00 0.00 C ATOM 386 CD2 LEU A 24 -2.642 8.143 -1.459 1.00 0.00 C ATOM 0 H LEU A 24 -2.942 4.535 -1.515 1.00 0.00 H new ATOM 0 HA LEU A 24 -5.659 4.773 -0.485 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -5.094 7.016 -0.283 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -3.546 6.226 -0.058 1.00 0.00 H new ATOM 0 HG LEU A 24 -3.350 6.528 -2.703 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -4.416 8.634 -3.468 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -5.635 7.421 -3.011 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -5.265 8.769 -1.910 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -2.230 8.712 -2.292 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -3.049 8.829 -0.717 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -1.854 7.543 -1.004 1.00 0.00 H new ATOM 398 N ARG A 25 -5.158 4.955 -3.665 1.00 0.00 N ATOM 399 CA ARG A 25 -5.908 4.974 -4.954 1.00 0.00 C ATOM 400 C ARG A 25 -6.909 3.775 -4.994 1.00 0.00 C ATOM 401 O ARG A 25 -7.779 3.734 -5.848 1.00 0.00 O ATOM 402 CB ARG A 25 -4.916 4.851 -6.130 1.00 0.00 C ATOM 403 CG ARG A 25 -3.887 5.996 -6.089 1.00 0.00 C ATOM 404 CD ARG A 25 -3.908 6.780 -7.406 1.00 0.00 C ATOM 405 NE ARG A 25 -2.931 6.179 -8.367 1.00 0.00 N ATOM 406 CZ ARG A 25 -3.243 5.105 -9.048 1.00 0.00 C ATOM 407 NH1 ARG A 25 -4.152 5.165 -9.991 1.00 0.00 N ATOM 408 NH2 ARG A 25 -2.643 3.975 -8.780 1.00 0.00 N ATOM 0 H ARG A 25 -4.164 4.743 -3.752 1.00 0.00 H new ATOM 0 HA ARG A 25 -6.458 5.911 -5.038 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -4.403 3.891 -6.082 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -5.458 4.875 -7.075 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -4.110 6.664 -5.257 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -2.890 5.591 -5.915 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -4.910 6.764 -7.834 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -3.657 7.825 -7.223 1.00 0.00 H new ATOM 0 HE ARG A 25 -2.015 6.609 -8.493 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -4.617 6.049 -10.195 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -4.394 4.327 -10.520 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -1.937 3.934 -8.045 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -2.881 3.134 -9.306 1.00 0.00 H new ATOM 422 N LYS A 26 -6.776 2.793 -4.083 1.00 0.00 N ATOM 423 CA LYS A 26 -7.686 1.598 -4.067 1.00 0.00 C ATOM 424 C LYS A 26 -8.237 1.282 -2.638 1.00 0.00 C ATOM 425 O LYS A 26 -8.853 0.254 -2.468 1.00 0.00 O ATOM 426 CB LYS A 26 -6.865 0.388 -4.566 1.00 0.00 C ATOM 427 CG LYS A 26 -7.534 -0.255 -5.788 1.00 0.00 C ATOM 428 CD LYS A 26 -8.455 -1.395 -5.340 1.00 0.00 C ATOM 429 CE LYS A 26 -7.658 -2.689 -5.145 1.00 0.00 C ATOM 430 NZ LYS A 26 -8.500 -3.688 -4.420 1.00 0.00 N ATOM 0 H LYS A 26 -6.064 2.788 -3.353 1.00 0.00 H new ATOM 0 HA LYS A 26 -8.546 1.806 -4.703 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -5.856 0.709 -4.825 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -6.771 -0.348 -3.768 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -8.107 0.493 -6.335 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -6.774 -0.636 -6.470 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -8.951 -1.124 -4.408 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -9.236 -1.552 -6.084 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -7.351 -3.089 -6.111 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -6.748 -2.487 -4.580 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -7.959 -4.567 -4.287 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -8.771 -3.305 -3.492 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -9.356 -3.889 -4.975 1.00 0.00 H new ATOM 444 N LYS A 27 -8.025 2.132 -1.619 1.00 0.00 N ATOM 445 CA LYS A 27 -8.539 1.830 -0.195 1.00 0.00 C ATOM 446 C LYS A 27 -10.035 1.480 -0.218 1.00 0.00 C ATOM 447 O LYS A 27 -10.450 0.503 0.386 1.00 0.00 O ATOM 448 CB LYS A 27 -8.352 3.033 0.771 1.00 0.00 C ATOM 449 CG LYS A 27 -6.974 3.644 0.579 1.00 0.00 C ATOM 450 CD LYS A 27 -6.603 4.692 1.632 1.00 0.00 C ATOM 451 CE LYS A 27 -7.304 6.034 1.380 1.00 0.00 C ATOM 452 NZ LYS A 27 -8.633 6.071 2.067 1.00 0.00 N ATOM 0 H LYS A 27 -7.523 3.015 -1.708 1.00 0.00 H new ATOM 0 HA LYS A 27 -7.948 0.987 0.164 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -9.121 3.783 0.584 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -8.472 2.703 1.803 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -6.230 2.848 0.596 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -6.926 4.104 -0.408 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -6.872 4.323 2.622 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -5.523 4.841 1.630 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -6.679 6.851 1.741 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -7.438 6.185 0.309 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -9.358 6.409 1.403 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -8.882 5.115 2.394 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -8.584 6.714 2.883 1.00 0.00 H new ATOM 466 N LEU A 28 -10.835 2.272 -0.913 1.00 0.00 N ATOM 467 CA LEU A 28 -12.322 2.004 -0.998 1.00 0.00 C ATOM 468 C LEU A 28 -12.580 0.602 -1.595 1.00 0.00 C ATOM 469 O LEU A 28 -13.411 -0.136 -1.095 1.00 0.00 O ATOM 470 CB LEU A 28 -13.004 3.079 -1.879 1.00 0.00 C ATOM 471 CG LEU A 28 -14.178 3.754 -1.137 1.00 0.00 C ATOM 472 CD1 LEU A 28 -15.237 2.712 -0.746 1.00 0.00 C ATOM 473 CD2 LEU A 28 -13.667 4.468 0.122 1.00 0.00 C ATOM 0 H LEU A 28 -10.521 3.095 -1.427 1.00 0.00 H new ATOM 0 HA LEU A 28 -12.741 2.044 0.007 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -12.272 3.833 -2.167 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -13.368 2.621 -2.798 1.00 0.00 H new ATOM 0 HG LEU A 28 -14.632 4.485 -1.805 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -16.057 3.205 -0.224 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -15.618 2.226 -1.644 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -14.788 1.965 -0.092 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -14.503 4.940 0.637 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -13.195 3.743 0.785 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -12.939 5.228 -0.161 1.00 0.00 H new ATOM 485 N GLN A 29 -11.858 0.232 -2.640 1.00 0.00 N ATOM 486 CA GLN A 29 -12.030 -1.128 -3.261 1.00 0.00 C ATOM 487 C GLN A 29 -11.297 -2.210 -2.423 1.00 0.00 C ATOM 488 O GLN A 29 -11.637 -3.379 -2.496 1.00 0.00 O ATOM 489 CB GLN A 29 -11.465 -1.111 -4.681 1.00 0.00 C ATOM 490 CG GLN A 29 -12.554 -0.712 -5.681 1.00 0.00 C ATOM 491 CD GLN A 29 -11.901 -0.115 -6.933 1.00 0.00 C ATOM 492 OE1 GLN A 29 -11.633 1.068 -6.982 1.00 0.00 O ATOM 493 NE2 GLN A 29 -11.626 -0.886 -7.951 1.00 0.00 N ATOM 0 H GLN A 29 -11.155 0.819 -3.089 1.00 0.00 H new ATOM 0 HA GLN A 29 -13.092 -1.370 -3.287 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -10.633 -0.410 -4.740 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -11.071 -2.095 -4.935 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -13.153 -1.582 -5.950 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -13.230 0.013 -5.229 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -11.850 -1.880 -7.913 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -11.187 -0.494 -8.784 1.00 0.00 H new