USER MOD reduce.3.24.130724 H: found=0, std=0, add=204, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 205 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 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 SER OG : rot 30:sc= 0.247 USER MOD Single : A 28 ASN : amide:sc= -0.266 X(o=-0.27,f=-0.057) USER MOD Single : A 29 GLN :FLIP amide:sc= -0.108 F(o=-1.3,f=-0.11) USER MOD Single : A 31 SER OG : rot 65:sc= 1.22 USER MOD Single : A 34 ASN : amide:sc= 0 X(o=0,f=-0.041) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 HIS : no HD1:sc= -0.0662 X(o=-0.066,f=-0.21) USER MOD ----------------------------------------------------------------- ATOM 170 N VAL A 13 -4.659 -12.429 -11.643 1.00 60.21 N ATOM 171 CA VAL A 13 -3.803 -12.619 -12.808 1.00 30.51 C ATOM 172 C VAL A 13 -2.771 -13.713 -12.559 1.00 24.15 C ATOM 173 O VAL A 13 -2.376 -14.430 -13.478 1.00 11.22 O ATOM 174 CB VAL A 13 -3.074 -11.317 -13.187 1.00 44.02 C ATOM 175 CG1 VAL A 13 -4.012 -10.375 -13.925 1.00 51.34 C ATOM 176 CG2 VAL A 13 -2.500 -10.648 -11.947 1.00 44.14 C ATOM 0 HA VAL A 13 -4.451 -12.916 -13.632 1.00 30.51 H new ATOM 0 HB VAL A 13 -2.248 -11.564 -13.854 1.00 44.02 H new ATOM 0 HG11 VAL A 13 -3.479 -9.460 -14.185 1.00 51.34 H new ATOM 0 HG12 VAL A 13 -4.370 -10.857 -14.835 1.00 51.34 H new ATOM 0 HG13 VAL A 13 -4.860 -10.131 -13.285 1.00 51.34 H new ATOM 0 HG21 VAL A 13 -1.988 -9.729 -12.233 1.00 44.14 H new ATOM 0 HG22 VAL A 13 -3.308 -10.413 -11.254 1.00 44.14 H new ATOM 0 HG23 VAL A 13 -1.792 -11.322 -11.464 1.00 44.14 H new ATOM 186 N ALA A 14 -2.337 -13.836 -11.308 1.00 41.22 N ATOM 187 CA ALA A 14 -1.352 -14.844 -10.937 1.00 1.02 C ATOM 188 C ALA A 14 -1.834 -16.244 -11.302 1.00 15.30 C ATOM 189 O ALA A 14 -1.299 -16.878 -12.212 1.00 11.34 O ATOM 190 CB ALA A 14 -1.047 -14.760 -9.449 1.00 23.45 C ATOM 0 H ALA A 14 -2.652 -13.250 -10.535 1.00 41.22 H new ATOM 0 HA ALA A 14 -0.438 -14.646 -11.496 1.00 1.02 H new ATOM 0 HB1 ALA A 14 -0.310 -15.518 -9.185 1.00 23.45 H new ATOM 0 HB2 ALA A 14 -0.651 -13.772 -9.214 1.00 23.45 H new ATOM 0 HB3 ALA A 14 -1.961 -14.929 -8.880 1.00 23.45 H new ATOM 196 N TYR A 15 -2.848 -16.720 -10.587 1.00 64.23 N ATOM 197 CA TYR A 15 -3.400 -18.047 -10.834 1.00 51.34 C ATOM 198 C TYR A 15 -3.759 -18.222 -12.307 1.00 2.21 C ATOM 199 O TYR A 15 -3.639 -19.315 -12.861 1.00 2.35 O ATOM 200 CB TYR A 15 -4.638 -18.277 -9.966 1.00 0.53 C ATOM 201 CG TYR A 15 -4.314 -18.613 -8.527 1.00 54.44 C ATOM 202 CD1 TYR A 15 -3.922 -19.895 -8.165 1.00 30.42 C ATOM 203 CD2 TYR A 15 -4.402 -17.648 -7.531 1.00 70.32 C ATOM 204 CE1 TYR A 15 -3.626 -20.207 -6.852 1.00 31.41 C ATOM 205 CE2 TYR A 15 -4.107 -17.951 -6.216 1.00 44.11 C ATOM 206 CZ TYR A 15 -3.719 -19.232 -5.881 1.00 54.24 C ATOM 207 OH TYR A 15 -3.426 -19.538 -4.572 1.00 44.43 O ATOM 0 H TYR A 15 -3.304 -16.207 -9.832 1.00 64.23 H new ATOM 0 HA TYR A 15 -2.640 -18.783 -10.573 1.00 51.34 H new ATOM 0 HB2 TYR A 15 -5.260 -17.382 -9.990 1.00 0.53 H new ATOM 0 HB3 TYR A 15 -5.228 -19.087 -10.396 1.00 0.53 H new ATOM 0 HD1 TYR A 15 -3.847 -20.661 -8.923 1.00 30.42 H new ATOM 0 HD2 TYR A 15 -4.706 -16.644 -7.789 1.00 70.32 H new ATOM 0 HE1 TYR A 15 -3.323 -21.209 -6.587 1.00 31.41 H new ATOM 0 HE2 TYR A 15 -4.180 -17.189 -5.454 1.00 44.11 H new ATOM 0 HH TYR A 15 -3.540 -18.739 -4.016 1.00 44.43 H new ATOM 217 N TRP A 16 -4.199 -17.137 -12.935 1.00 24.35 N ATOM 218 CA TRP A 16 -4.575 -17.169 -14.343 1.00 65.54 C ATOM 219 C TRP A 16 -3.417 -17.662 -15.205 1.00 3.33 C ATOM 220 O TRP A 16 -3.554 -18.630 -15.952 1.00 71.22 O ATOM 221 CB TRP A 16 -5.016 -15.780 -14.806 1.00 72.25 C ATOM 222 CG TRP A 16 -6.467 -15.710 -15.175 1.00 34.33 C ATOM 223 CD1 TRP A 16 -7.517 -15.486 -14.330 1.00 72.15 C ATOM 224 CD2 TRP A 16 -7.028 -15.868 -16.483 1.00 12.44 C ATOM 225 NE1 TRP A 16 -8.697 -15.495 -15.035 1.00 10.41 N ATOM 226 CE2 TRP A 16 -8.424 -15.726 -16.357 1.00 51.31 C ATOM 227 CE3 TRP A 16 -6.487 -16.112 -17.748 1.00 32.45 C ATOM 228 CZ2 TRP A 16 -9.283 -15.822 -17.449 1.00 22.02 C ATOM 229 CZ3 TRP A 16 -7.341 -16.208 -18.830 1.00 21.11 C ATOM 230 CH2 TRP A 16 -8.726 -16.062 -18.675 1.00 61.45 C ATOM 0 H TRP A 16 -4.304 -16.225 -12.491 1.00 24.35 H new ATOM 0 HA TRP A 16 -5.408 -17.863 -14.455 1.00 65.54 H new ATOM 0 HB2 TRP A 16 -4.815 -15.060 -14.013 1.00 72.25 H new ATOM 0 HB3 TRP A 16 -4.415 -15.484 -15.666 1.00 72.25 H new ATOM 0 HD1 TRP A 16 -7.432 -15.326 -13.265 1.00 72.15 H new ATOM 0 HE1 TRP A 16 -9.626 -15.353 -14.638 1.00 10.41 H new ATOM 0 HE3 TRP A 16 -5.421 -16.224 -17.878 1.00 32.45 H new ATOM 0 HZ2 TRP A 16 -10.351 -15.711 -17.332 1.00 22.02 H new ATOM 0 HZ3 TRP A 16 -6.934 -16.399 -19.812 1.00 21.11 H new ATOM 0 HH2 TRP A 16 -9.367 -16.141 -19.541 1.00 61.45 H new ATOM 241 N VAL A 17 -2.275 -16.989 -15.095 1.00 55.12 N ATOM 242 CA VAL A 17 -1.093 -17.359 -15.863 1.00 61.34 C ATOM 243 C VAL A 17 -0.703 -18.810 -15.606 1.00 63.41 C ATOM 244 O VAL A 17 -0.457 -19.573 -16.540 1.00 23.05 O ATOM 245 CB VAL A 17 0.103 -16.450 -15.526 1.00 4.13 C ATOM 246 CG1 VAL A 17 1.333 -16.869 -16.316 1.00 62.44 C ATOM 247 CG2 VAL A 17 -0.243 -14.993 -15.795 1.00 65.21 C ATOM 0 H VAL A 17 -2.144 -16.185 -14.481 1.00 55.12 H new ATOM 0 HA VAL A 17 -1.348 -17.235 -16.915 1.00 61.34 H new ATOM 0 HB VAL A 17 0.330 -16.556 -14.465 1.00 4.13 H new ATOM 0 HG11 VAL A 17 2.168 -16.215 -16.064 1.00 62.44 H new ATOM 0 HG12 VAL A 17 1.591 -17.899 -16.068 1.00 62.44 H new ATOM 0 HG13 VAL A 17 1.123 -16.795 -17.383 1.00 62.44 H new ATOM 0 HG21 VAL A 17 0.614 -14.365 -15.551 1.00 65.21 H new ATOM 0 HG22 VAL A 17 -0.497 -14.868 -16.848 1.00 65.21 H new ATOM 0 HG23 VAL A 17 -1.094 -14.701 -15.179 1.00 65.21 H new ATOM 257 N GLY A 18 -0.648 -19.186 -14.332 1.00 35.13 N ATOM 258 CA GLY A 18 -0.288 -20.545 -13.974 1.00 21.43 C ATOM 259 C GLY A 18 -1.136 -21.578 -14.689 1.00 51.14 C ATOM 260 O GLY A 18 -0.653 -22.655 -15.040 1.00 10.31 O ATOM 0 H GLY A 18 -0.847 -18.573 -13.541 1.00 35.13 H new ATOM 0 HA2 GLY A 18 0.762 -20.714 -14.212 1.00 21.43 H new ATOM 0 HA3 GLY A 18 -0.395 -20.674 -12.897 1.00 21.43 H new ATOM 264 N LYS A 19 -2.406 -21.251 -14.906 1.00 44.02 N ATOM 265 CA LYS A 19 -3.325 -22.157 -15.584 1.00 65.43 C ATOM 266 C LYS A 19 -3.069 -22.167 -17.088 1.00 51.51 C ATOM 267 O LYS A 19 -3.167 -23.207 -17.737 1.00 63.33 O ATOM 268 CB LYS A 19 -4.773 -21.751 -15.305 1.00 33.12 C ATOM 269 CG LYS A 19 -5.294 -22.240 -13.964 1.00 73.15 C ATOM 270 CD LYS A 19 -6.179 -23.465 -14.123 1.00 61.34 C ATOM 271 CE LYS A 19 -7.645 -23.081 -14.253 1.00 21.21 C ATOM 272 NZ LYS A 19 -8.512 -24.271 -14.477 1.00 52.20 N ATOM 0 H LYS A 19 -2.822 -20.364 -14.622 1.00 44.02 H new ATOM 0 HA LYS A 19 -3.155 -23.162 -15.198 1.00 65.43 H new ATOM 0 HB2 LYS A 19 -4.850 -20.664 -15.341 1.00 33.12 H new ATOM 0 HB3 LYS A 19 -5.411 -22.142 -16.098 1.00 33.12 H new ATOM 0 HG2 LYS A 19 -4.454 -22.479 -13.311 1.00 73.15 H new ATOM 0 HG3 LYS A 19 -5.858 -21.443 -13.479 1.00 73.15 H new ATOM 0 HD2 LYS A 19 -5.869 -24.027 -15.004 1.00 61.34 H new ATOM 0 HD3 LYS A 19 -6.049 -24.123 -13.264 1.00 61.34 H new ATOM 0 HE2 LYS A 19 -7.966 -22.563 -13.350 1.00 21.21 H new ATOM 0 HE3 LYS A 19 -7.766 -22.383 -15.081 1.00 21.21 H new ATOM 0 HZ1 LYS A 19 -9.503 -23.968 -14.560 1.00 52.20 H new ATOM 0 HZ2 LYS A 19 -8.222 -24.752 -15.353 1.00 52.20 H new ATOM 0 HZ3 LYS A 19 -8.417 -24.926 -13.675 1.00 52.20 H new ATOM 286 N ALA A 20 -2.740 -21.001 -17.635 1.00 14.30 N ATOM 287 CA ALA A 20 -2.468 -20.876 -19.061 1.00 45.13 C ATOM 288 C ALA A 20 -1.133 -21.519 -19.423 1.00 41.32 C ATOM 289 O ALA A 20 -0.935 -21.968 -20.553 1.00 24.12 O ATOM 290 CB ALA A 20 -2.480 -19.412 -19.475 1.00 2.31 C ATOM 0 H ALA A 20 -2.656 -20.130 -17.112 1.00 14.30 H new ATOM 0 HA ALA A 20 -3.254 -21.401 -19.603 1.00 45.13 H new ATOM 0 HB1 ALA A 20 -2.275 -19.334 -20.543 1.00 2.31 H new ATOM 0 HB2 ALA A 20 -3.458 -18.981 -19.261 1.00 2.31 H new ATOM 0 HB3 ALA A 20 -1.715 -18.870 -18.919 1.00 2.31 H new ATOM 296 N LEU A 21 -0.220 -21.559 -18.459 1.00 12.31 N ATOM 297 CA LEU A 21 1.097 -22.146 -18.676 1.00 62.32 C ATOM 298 C LEU A 21 0.977 -23.590 -19.154 1.00 45.23 C ATOM 299 O LEU A 21 1.764 -24.048 -19.982 1.00 3.23 O ATOM 300 CB LEU A 21 1.921 -22.090 -17.389 1.00 21.35 C ATOM 301 CG LEU A 21 2.692 -20.793 -17.141 1.00 31.12 C ATOM 302 CD1 LEU A 21 3.237 -20.759 -15.722 1.00 1.05 C ATOM 303 CD2 LEU A 21 3.820 -20.642 -18.151 1.00 54.41 C ATOM 0 H LEU A 21 -0.368 -21.192 -17.519 1.00 12.31 H new ATOM 0 HA LEU A 21 1.603 -21.567 -19.449 1.00 62.32 H new ATOM 0 HB2 LEU A 21 1.252 -22.258 -16.545 1.00 21.35 H new ATOM 0 HB3 LEU A 21 2.633 -22.916 -17.401 1.00 21.35 H new ATOM 0 HG LEU A 21 2.006 -19.955 -17.265 1.00 31.12 H new ATOM 0 HD11 LEU A 21 3.783 -19.829 -15.564 1.00 1.05 H new ATOM 0 HD12 LEU A 21 2.411 -20.820 -15.013 1.00 1.05 H new ATOM 0 HD13 LEU A 21 3.909 -21.604 -15.570 1.00 1.05 H new ATOM 0 HD21 LEU A 21 4.358 -19.714 -17.960 1.00 54.41 H new ATOM 0 HD22 LEU A 21 4.506 -21.484 -18.059 1.00 54.41 H new ATOM 0 HD23 LEU A 21 3.405 -20.620 -19.159 1.00 54.41 H new ATOM 355 N SER A 25 -3.312 -25.651 -25.509 1.00 41.33 N ATOM 356 CA SER A 25 -3.930 -24.982 -26.648 1.00 74.53 C ATOM 357 C SER A 25 -3.355 -23.582 -26.834 1.00 52.33 C ATOM 358 O SER A 25 -2.970 -23.198 -27.939 1.00 73.41 O ATOM 359 CB SER A 25 -5.446 -24.903 -26.458 1.00 53.51 C ATOM 360 OG SER A 25 -5.978 -26.155 -26.063 1.00 25.42 O ATOM 0 HA SER A 25 -3.713 -25.566 -27.543 1.00 74.53 H new ATOM 0 HB2 SER A 25 -5.682 -24.151 -25.706 1.00 53.51 H new ATOM 0 HB3 SER A 25 -5.916 -24.582 -27.388 1.00 53.51 H new ATOM 0 HG SER A 25 -5.307 -26.647 -25.545 1.00 25.42 H new ATOM 366 N ASP A 26 -3.300 -22.822 -25.746 1.00 34.32 N ATOM 367 CA ASP A 26 -2.772 -21.464 -25.787 1.00 4.11 C ATOM 368 C ASP A 26 -1.345 -21.452 -26.326 1.00 63.45 C ATOM 369 O ASP A 26 -0.994 -20.624 -27.167 1.00 74.23 O ATOM 370 CB ASP A 26 -2.808 -20.837 -24.392 1.00 62.22 C ATOM 371 CG ASP A 26 -4.167 -20.968 -23.734 1.00 30.23 C ATOM 372 OD1 ASP A 26 -5.148 -21.253 -24.451 1.00 54.12 O ATOM 373 OD2 ASP A 26 -4.250 -20.785 -22.501 1.00 24.11 O ATOM 0 H ASP A 26 -3.615 -23.124 -24.824 1.00 34.32 H new ATOM 0 HA ASP A 26 -3.400 -20.877 -26.457 1.00 4.11 H new ATOM 0 HB2 ASP A 26 -2.056 -21.313 -23.763 1.00 62.22 H new ATOM 0 HB3 ASP A 26 -2.542 -19.782 -24.464 1.00 62.22 H new ATOM 378 N VAL A 27 -0.525 -22.376 -25.836 1.00 65.52 N ATOM 379 CA VAL A 27 0.864 -22.473 -26.269 1.00 4.11 C ATOM 380 C VAL A 27 0.956 -22.775 -27.760 1.00 53.45 C ATOM 381 O VAL A 27 1.887 -22.340 -28.436 1.00 43.40 O ATOM 382 CB VAL A 27 1.621 -23.564 -25.488 1.00 71.24 C ATOM 383 CG1 VAL A 27 3.106 -23.524 -25.817 1.00 14.00 C ATOM 384 CG2 VAL A 27 1.393 -23.404 -23.993 1.00 10.01 C ATOM 0 H VAL A 27 -0.799 -23.068 -25.139 1.00 65.52 H new ATOM 0 HA VAL A 27 1.325 -21.506 -26.068 1.00 4.11 H new ATOM 0 HB VAL A 27 1.233 -24.537 -25.789 1.00 71.24 H new ATOM 0 HG11 VAL A 27 3.624 -24.302 -25.256 1.00 14.00 H new ATOM 0 HG12 VAL A 27 3.247 -23.692 -26.885 1.00 14.00 H new ATOM 0 HG13 VAL A 27 3.513 -22.550 -25.546 1.00 14.00 H new ATOM 0 HG21 VAL A 27 1.935 -24.183 -23.457 1.00 10.01 H new ATOM 0 HG22 VAL A 27 1.752 -22.426 -23.673 1.00 10.01 H new ATOM 0 HG23 VAL A 27 0.328 -23.488 -23.776 1.00 10.01 H new ATOM 394 N ASN A 28 -0.019 -23.522 -28.268 1.00 62.31 N ATOM 395 CA ASN A 28 -0.049 -23.883 -29.681 1.00 4.30 C ATOM 396 C ASN A 28 -0.063 -22.636 -30.560 1.00 50.02 C ATOM 397 O ASN A 28 0.703 -22.532 -31.518 1.00 55.01 O ATOM 398 CB ASN A 28 -1.275 -24.747 -29.982 1.00 64.24 C ATOM 399 CG ASN A 28 -0.899 -26.130 -30.478 1.00 60.22 C ATOM 400 OD1 ASN A 28 -1.466 -27.133 -30.044 1.00 12.22 O ATOM 401 ND2 ASN A 28 0.062 -26.190 -31.393 1.00 10.12 N ATOM 0 H ASN A 28 -0.799 -23.889 -27.722 1.00 62.31 H new ATOM 0 HA ASN A 28 0.852 -24.454 -29.904 1.00 4.30 H new ATOM 0 HB2 ASN A 28 -1.881 -24.839 -29.081 1.00 64.24 H new ATOM 0 HB3 ASN A 28 -1.891 -24.250 -30.731 1.00 64.24 H new ATOM 0 HD21 ASN A 28 0.357 -27.093 -31.764 1.00 10.12 H new ATOM 0 HD22 ASN A 28 0.505 -25.333 -31.724 1.00 10.12 H new ATOM 408 N GLN A 29 -0.939 -21.693 -30.227 1.00 25.34 N ATOM 409 CA GLN A 29 -1.052 -20.454 -30.986 1.00 12.20 C ATOM 410 C GLN A 29 0.186 -19.583 -30.796 1.00 35.33 C ATOM 411 O GLN A 29 0.722 -19.031 -31.756 1.00 74.31 O ATOM 412 CB GLN A 29 -2.303 -19.683 -30.560 1.00 41.10 C ATOM 413 CG GLN A 29 -3.522 -19.978 -31.419 1.00 44.25 C ATOM 414 CD GLN A 29 -3.855 -21.456 -31.471 1.00 53.32 C ATOM 415 OE1 GLN A 29 -3.802 -22.116 -30.320 1.00 51.31 O flip ATOM 416 NE2 GLN A 29 -4.158 -21.999 -32.534 1.00 44.32 N flip ATOM 0 H GLN A 29 -1.580 -21.764 -29.437 1.00 25.34 H new ATOM 0 HA GLN A 29 -1.134 -20.711 -32.042 1.00 12.20 H new ATOM 0 HB2 GLN A 29 -2.533 -19.925 -29.522 1.00 41.10 H new ATOM 0 HB3 GLN A 29 -2.092 -18.614 -30.599 1.00 41.10 H new ATOM 0 HG2 GLN A 29 -4.379 -19.430 -31.027 1.00 44.25 H new ATOM 0 HG3 GLN A 29 -3.346 -19.613 -32.431 1.00 44.25 H new ATOM 0 HE21 GLN A 29 -4.186 -21.454 -33.395 1.00 44.32 H new ATOM 0 HE22 GLN A 29 -4.381 -22.994 -32.553 1.00 44.32 H new ATOM 425 N ALA A 30 0.634 -19.465 -29.550 1.00 52.12 N ATOM 426 CA ALA A 30 1.809 -18.663 -29.234 1.00 43.05 C ATOM 427 C ALA A 30 3.061 -19.246 -29.881 1.00 25.04 C ATOM 428 O ALA A 30 4.044 -18.538 -30.102 1.00 60.53 O ATOM 429 CB ALA A 30 1.989 -18.561 -27.727 1.00 64.31 C ATOM 0 H ALA A 30 0.201 -19.915 -28.743 1.00 52.12 H new ATOM 0 HA ALA A 30 1.655 -17.662 -29.638 1.00 43.05 H new ATOM 0 HB1 ALA A 30 2.870 -17.959 -27.506 1.00 64.31 H new ATOM 0 HB2 ALA A 30 1.109 -18.092 -27.286 1.00 64.31 H new ATOM 0 HB3 ALA A 30 2.116 -19.559 -27.307 1.00 64.31 H new ATOM 435 N SER A 31 3.019 -20.540 -30.180 1.00 24.41 N ATOM 436 CA SER A 31 4.153 -21.220 -30.797 1.00 12.43 C ATOM 437 C SER A 31 4.308 -20.802 -32.256 1.00 2.43 C ATOM 438 O SER A 31 5.415 -20.790 -32.795 1.00 31.00 O ATOM 439 CB SER A 31 3.977 -22.737 -30.705 1.00 11.41 C ATOM 440 OG SER A 31 4.218 -23.199 -29.387 1.00 75.12 O ATOM 0 H SER A 31 2.212 -21.139 -30.005 1.00 24.41 H new ATOM 0 HA SER A 31 5.055 -20.933 -30.257 1.00 12.43 H new ATOM 0 HB2 SER A 31 2.966 -23.008 -31.010 1.00 11.41 H new ATOM 0 HB3 SER A 31 4.661 -23.228 -31.397 1.00 11.41 H new ATOM 0 HG SER A 31 3.539 -22.833 -28.783 1.00 75.12 H new ATOM 446 N ARG A 32 3.191 -20.459 -32.889 1.00 30.03 N ATOM 447 CA ARG A 32 3.202 -20.041 -34.285 1.00 74.45 C ATOM 448 C ARG A 32 3.661 -18.592 -34.416 1.00 70.22 C ATOM 449 O ARG A 32 4.401 -18.246 -35.337 1.00 65.32 O ATOM 450 CB ARG A 32 1.810 -20.204 -34.899 1.00 53.30 C ATOM 451 CG ARG A 32 1.678 -19.586 -36.281 1.00 54.15 C ATOM 452 CD ARG A 32 2.645 -20.219 -37.269 1.00 44.42 C ATOM 453 NE ARG A 32 1.949 -20.918 -38.346 1.00 23.23 N ATOM 454 CZ ARG A 32 2.524 -21.255 -39.495 1.00 72.21 C ATOM 455 NH1 ARG A 32 3.797 -20.959 -39.716 1.00 0.53 N ATOM 456 NH2 ARG A 32 1.824 -21.891 -40.427 1.00 3.35 N ATOM 0 H ARG A 32 2.267 -20.462 -32.457 1.00 30.03 H new ATOM 0 HA ARG A 32 3.906 -20.676 -34.823 1.00 74.45 H new ATOM 0 HB2 ARG A 32 1.571 -21.266 -34.961 1.00 53.30 H new ATOM 0 HB3 ARG A 32 1.074 -19.750 -34.235 1.00 53.30 H new ATOM 0 HG2 ARG A 32 0.656 -19.710 -36.640 1.00 54.15 H new ATOM 0 HG3 ARG A 32 1.867 -18.514 -36.221 1.00 54.15 H new ATOM 0 HD2 ARG A 32 3.287 -19.447 -37.693 1.00 44.42 H new ATOM 0 HD3 ARG A 32 3.294 -20.919 -36.743 1.00 44.42 H new ATOM 0 HE ARG A 32 0.968 -21.161 -38.208 1.00 23.23 H new ATOM 0 HH11 ARG A 32 4.338 -20.471 -39.003 1.00 0.53 H new ATOM 0 HH12 ARG A 32 4.235 -21.219 -40.600 1.00 0.53 H new ATOM 0 HH21 ARG A 32 0.844 -22.121 -40.261 1.00 3.35 H new ATOM 0 HH22 ARG A 32 2.266 -22.150 -41.309 1.00 3.35 H new ATOM 470 N ILE A 33 3.216 -17.750 -33.489 1.00 63.25 N ATOM 471 CA ILE A 33 3.582 -16.339 -33.501 1.00 63.32 C ATOM 472 C ILE A 33 5.059 -16.152 -33.171 1.00 42.23 C ATOM 473 O ILE A 33 5.675 -15.166 -33.574 1.00 10.35 O ATOM 474 CB ILE A 33 2.737 -15.530 -32.500 1.00 23.24 C ATOM 475 CG1 ILE A 33 1.247 -15.702 -32.801 1.00 10.23 C ATOM 476 CG2 ILE A 33 3.126 -14.060 -32.544 1.00 65.24 C ATOM 477 CD1 ILE A 33 0.346 -15.209 -31.690 1.00 54.25 C ATOM 0 H ILE A 33 2.602 -18.020 -32.721 1.00 63.25 H new ATOM 0 HA ILE A 33 3.388 -15.971 -34.508 1.00 63.32 H new ATOM 0 HB ILE A 33 2.931 -15.907 -31.496 1.00 23.24 H new ATOM 0 HG12 ILE A 33 1.006 -15.166 -33.719 1.00 10.23 H new ATOM 0 HG13 ILE A 33 1.041 -16.757 -32.984 1.00 10.23 H new ATOM 0 HG21 ILE A 33 2.520 -13.502 -31.831 1.00 65.24 H new ATOM 0 HG22 ILE A 33 4.180 -13.955 -32.285 1.00 65.24 H new ATOM 0 HG23 ILE A 33 2.958 -13.669 -33.547 1.00 65.24 H new ATOM 0 HD11 ILE A 33 -0.696 -15.362 -31.972 1.00 54.25 H new ATOM 0 HD12 ILE A 33 0.560 -15.762 -30.776 1.00 54.25 H new ATOM 0 HD13 ILE A 33 0.524 -14.147 -31.521 1.00 54.25 H new ATOM 489 N ASN A 34 5.622 -17.106 -32.438 1.00 31.55 N ATOM 490 CA ASN A 34 7.028 -17.047 -32.054 1.00 72.33 C ATOM 491 C ASN A 34 7.931 -17.264 -33.265 1.00 1.44 C ATOM 492 O ASN A 34 8.794 -16.438 -33.564 1.00 14.43 O ATOM 493 CB ASN A 34 7.331 -18.098 -30.984 1.00 13.43 C ATOM 494 CG ASN A 34 7.773 -17.476 -29.673 1.00 21.10 C ATOM 495 OD1 ASN A 34 8.960 -17.467 -29.347 1.00 43.52 O ATOM 496 ND2 ASN A 34 6.817 -16.953 -28.914 1.00 22.42 N ATOM 0 H ASN A 34 5.126 -17.930 -32.098 1.00 31.55 H new ATOM 0 HA ASN A 34 7.227 -16.056 -31.646 1.00 72.33 H new ATOM 0 HB2 ASN A 34 6.442 -18.706 -30.814 1.00 13.43 H new ATOM 0 HB3 ASN A 34 8.111 -18.768 -31.347 1.00 13.43 H new ATOM 0 HD21 ASN A 34 7.054 -16.521 -28.021 1.00 22.42 H new ATOM 0 HD22 ASN A 34 5.846 -16.983 -29.224 1.00 22.42 H new ATOM 503 N ARG A 35 7.726 -18.379 -33.957 1.00 62.22 N ATOM 504 CA ARG A 35 8.522 -18.705 -35.135 1.00 1.44 C ATOM 505 C ARG A 35 8.334 -17.654 -36.225 1.00 61.12 C ATOM 506 O ARG A 35 9.213 -17.448 -37.062 1.00 42.12 O ATOM 507 CB ARG A 35 8.139 -20.085 -35.670 1.00 34.40 C ATOM 508 CG ARG A 35 6.660 -20.224 -35.995 1.00 2.34 C ATOM 509 CD ARG A 35 6.334 -21.610 -36.527 1.00 30.43 C ATOM 510 NE ARG A 35 5.637 -22.427 -35.536 1.00 45.12 N ATOM 511 CZ ARG A 35 5.038 -23.577 -35.823 1.00 13.05 C ATOM 512 NH1 ARG A 35 5.050 -24.044 -37.063 1.00 53.24 N ATOM 513 NH2 ARG A 35 4.425 -24.263 -34.866 1.00 55.13 N ATOM 0 H ARG A 35 7.016 -19.072 -33.723 1.00 62.22 H new ATOM 0 HA ARG A 35 9.572 -18.716 -34.842 1.00 1.44 H new ATOM 0 HB2 ARG A 35 8.721 -20.291 -36.569 1.00 34.40 H new ATOM 0 HB3 ARG A 35 8.413 -20.840 -34.933 1.00 34.40 H new ATOM 0 HG2 ARG A 35 6.070 -20.029 -35.100 1.00 2.34 H new ATOM 0 HG3 ARG A 35 6.377 -19.474 -36.733 1.00 2.34 H new ATOM 0 HD2 ARG A 35 5.717 -21.519 -37.421 1.00 30.43 H new ATOM 0 HD3 ARG A 35 7.256 -22.110 -36.825 1.00 30.43 H new ATOM 0 HE ARG A 35 5.609 -22.096 -34.572 1.00 45.12 H new ATOM 0 HH11 ARG A 35 5.520 -23.520 -37.801 1.00 53.24 H new ATOM 0 HH12 ARG A 35 4.589 -24.928 -37.280 1.00 53.24 H new ATOM 0 HH21 ARG A 35 4.414 -23.907 -33.910 1.00 55.13 H new ATOM 0 HH22 ARG A 35 3.965 -25.146 -35.086 1.00 55.13 H new ATOM 527 N LYS A 36 7.182 -16.993 -36.210 1.00 12.31 N ATOM 528 CA LYS A 36 6.877 -15.963 -37.196 1.00 41.21 C ATOM 529 C LYS A 36 7.792 -14.755 -37.021 1.00 53.45 C ATOM 530 O LYS A 36 8.267 -14.176 -37.999 1.00 12.12 O ATOM 531 CB LYS A 36 5.414 -15.530 -37.076 1.00 42.14 C ATOM 532 CG LYS A 36 4.992 -14.515 -38.125 1.00 24.12 C ATOM 533 CD LYS A 36 4.242 -13.350 -37.503 1.00 12.44 C ATOM 534 CE LYS A 36 5.124 -12.116 -37.388 1.00 40.11 C ATOM 535 NZ LYS A 36 4.995 -11.229 -38.578 1.00 33.25 N ATOM 0 H LYS A 36 6.443 -17.152 -35.525 1.00 12.31 H new ATOM 0 HA LYS A 36 7.045 -16.383 -38.188 1.00 41.21 H new ATOM 0 HB2 LYS A 36 4.776 -16.410 -37.156 1.00 42.14 H new ATOM 0 HB3 LYS A 36 5.249 -15.106 -36.085 1.00 42.14 H new ATOM 0 HG2 LYS A 36 5.873 -14.144 -38.649 1.00 24.12 H new ATOM 0 HG3 LYS A 36 4.360 -15.000 -38.869 1.00 24.12 H new ATOM 0 HD2 LYS A 36 3.365 -13.117 -38.107 1.00 12.44 H new ATOM 0 HD3 LYS A 36 3.882 -13.634 -36.514 1.00 12.44 H new ATOM 0 HE2 LYS A 36 4.855 -11.560 -36.490 1.00 40.11 H new ATOM 0 HE3 LYS A 36 6.164 -12.422 -37.274 1.00 40.11 H new ATOM 0 HZ1 LYS A 36 5.611 -10.400 -38.461 1.00 33.25 H new ATOM 0 HZ2 LYS A 36 5.276 -11.751 -39.432 1.00 33.25 H new ATOM 0 HZ3 LYS A 36 4.008 -10.916 -38.672 1.00 33.25 H new ATOM 549 N LYS A 37 8.036 -14.379 -35.771 1.00 31.25 N ATOM 550 CA LYS A 37 8.896 -13.242 -35.467 1.00 10.43 C ATOM 551 C LYS A 37 10.367 -13.616 -35.618 1.00 31.04 C ATOM 552 O LYS A 37 11.161 -12.849 -36.163 1.00 11.14 O ATOM 553 CB LYS A 37 8.630 -12.740 -34.046 1.00 13.13 C ATOM 554 CG LYS A 37 9.612 -11.678 -33.582 1.00 35.04 C ATOM 555 CD LYS A 37 10.707 -12.273 -32.713 1.00 21.10 C ATOM 556 CE LYS A 37 10.351 -12.196 -31.236 1.00 70.52 C ATOM 557 NZ LYS A 37 11.207 -11.219 -30.509 1.00 42.22 N ATOM 0 H LYS A 37 7.650 -14.846 -34.951 1.00 31.25 H new ATOM 0 HA LYS A 37 8.667 -12.446 -36.176 1.00 10.43 H new ATOM 0 HB2 LYS A 37 7.619 -12.335 -33.996 1.00 13.13 H new ATOM 0 HB3 LYS A 37 8.669 -13.585 -33.358 1.00 13.13 H new ATOM 0 HG2 LYS A 37 10.059 -11.191 -34.449 1.00 35.04 H new ATOM 0 HG3 LYS A 37 9.080 -10.909 -33.022 1.00 35.04 H new ATOM 0 HD2 LYS A 37 10.872 -13.313 -32.995 1.00 21.10 H new ATOM 0 HD3 LYS A 37 11.643 -11.743 -32.891 1.00 21.10 H new ATOM 0 HE2 LYS A 37 9.304 -11.911 -31.129 1.00 70.52 H new ATOM 0 HE3 LYS A 37 10.461 -13.182 -30.784 1.00 70.52 H new ATOM 0 HZ1 LYS A 37 10.933 -11.196 -29.506 1.00 42.22 H new ATOM 0 HZ2 LYS A 37 12.204 -11.504 -30.589 1.00 42.22 H new ATOM 0 HZ3 LYS A 37 11.083 -10.273 -30.923 1.00 42.22 H new ATOM 571 N LYS A 38 10.724 -14.801 -35.133 1.00 10.51 N ATOM 572 CA LYS A 38 12.099 -15.279 -35.216 1.00 12.10 C ATOM 573 C LYS A 38 12.406 -15.813 -36.611 1.00 52.25 C ATOM 574 O LYS A 38 13.521 -16.257 -36.886 1.00 1.13 O ATOM 575 CB LYS A 38 12.344 -16.373 -34.175 1.00 34.15 C ATOM 576 CG LYS A 38 13.121 -15.894 -32.960 1.00 74.44 C ATOM 577 CD LYS A 38 12.307 -16.039 -31.685 1.00 61.21 C ATOM 578 CE LYS A 38 12.356 -17.463 -31.152 1.00 14.12 C ATOM 579 NZ LYS A 38 12.862 -17.514 -29.752 1.00 44.15 N ATOM 0 H LYS A 38 10.080 -15.448 -34.678 1.00 10.51 H new ATOM 0 HA LYS A 38 12.762 -14.438 -35.014 1.00 12.10 H new ATOM 0 HB2 LYS A 38 11.384 -16.773 -33.848 1.00 34.15 H new ATOM 0 HB3 LYS A 38 12.888 -17.193 -34.643 1.00 34.15 H new ATOM 0 HG2 LYS A 38 14.045 -16.465 -32.870 1.00 74.44 H new ATOM 0 HG3 LYS A 38 13.403 -14.850 -33.096 1.00 74.44 H new ATOM 0 HD2 LYS A 38 12.688 -15.353 -30.929 1.00 61.21 H new ATOM 0 HD3 LYS A 38 11.272 -15.757 -31.879 1.00 61.21 H new ATOM 0 HE2 LYS A 38 11.359 -17.901 -31.194 1.00 14.12 H new ATOM 0 HE3 LYS A 38 12.997 -18.069 -31.792 1.00 14.12 H new ATOM 0 HZ1 LYS A 38 12.880 -18.501 -29.425 1.00 44.15 H new ATOM 0 HZ2 LYS A 38 13.824 -17.119 -29.716 1.00 44.15 H new ATOM 0 HZ3 LYS A 38 12.236 -16.957 -29.136 1.00 44.15 H new ATOM 593 N HIS A 39 11.410 -15.765 -37.491 1.00 31.23 N ATOM 594 CA HIS A 39 11.575 -16.242 -38.859 1.00 72.42 C ATOM 595 C HIS A 39 10.428 -15.763 -39.744 1.00 34.34 C ATOM 596 O HIS A 39 10.357 -14.587 -40.102 1.00 20.13 O ATOM 597 CB HIS A 39 11.650 -17.769 -38.884 1.00 34.43 C ATOM 598 CG HIS A 39 12.739 -18.302 -39.763 1.00 4.45 C ATOM 599 ND1 HIS A 39 14.054 -17.898 -39.660 1.00 31.04 N ATOM 600 CD2 HIS A 39 12.704 -19.212 -40.763 1.00 62.14 C ATOM 601 CE1 HIS A 39 14.780 -18.536 -40.560 1.00 52.13 C ATOM 602 NE2 HIS A 39 13.985 -19.340 -41.243 1.00 14.11 N ATOM 0 H HIS A 39 10.481 -15.401 -37.281 1.00 31.23 H new ATOM 0 HA HIS A 39 12.507 -15.833 -39.250 1.00 72.42 H new ATOM 0 HB2 HIS A 39 11.803 -18.133 -37.868 1.00 34.43 H new ATOM 0 HB3 HIS A 39 10.693 -18.166 -39.224 1.00 34.43 H new ATOM 0 HD2 HIS A 39 11.831 -19.740 -41.118 1.00 62.14 H new ATOM 0 HE1 HIS A 39 15.843 -18.420 -40.712 1.00 52.13 H new ATOM 0 HE2 HIS A 39 14.275 -19.956 -42.003 1.00 14.11 H new