USER MOD reduce.3.24.130724 H: found=0, std=0, add=204, rem=0, adj=3 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 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= -0.273 X(o=-0.27,f=-0.074) USER MOD Single : A 29 GLN : amide:sc= -1.33 K(o=-1.3,f=-0.12) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 34 ASN : amide:sc= 0 X(o=0,f=0) 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 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 170 N VAL A 13 -1.287 -15.188 -11.309 1.00 53.13 N ATOM 171 CA VAL A 13 -0.434 -16.217 -11.892 1.00 11.25 C ATOM 172 C VAL A 13 -0.941 -17.612 -11.545 1.00 74.12 C ATOM 173 O VAL A 13 -0.763 -18.557 -12.313 1.00 53.24 O ATOM 174 CB VAL A 13 1.022 -16.078 -11.409 1.00 41.42 C ATOM 175 CG1 VAL A 13 1.945 -16.960 -12.236 1.00 2.03 C ATOM 176 CG2 VAL A 13 1.466 -14.624 -11.469 1.00 40.11 C ATOM 0 HA VAL A 13 -0.466 -16.080 -12.973 1.00 11.25 H new ATOM 0 HB VAL A 13 1.076 -16.408 -10.372 1.00 41.42 H new ATOM 0 HG11 VAL A 13 2.969 -16.849 -11.881 1.00 2.03 H new ATOM 0 HG12 VAL A 13 1.638 -18.001 -12.138 1.00 2.03 H new ATOM 0 HG13 VAL A 13 1.890 -16.663 -13.283 1.00 2.03 H new ATOM 0 HG21 VAL A 13 2.497 -14.544 -11.124 1.00 40.11 H new ATOM 0 HG22 VAL A 13 1.398 -14.265 -12.496 1.00 40.11 H new ATOM 0 HG23 VAL A 13 0.822 -14.020 -10.830 1.00 40.11 H new ATOM 186 N ALA A 14 -1.575 -17.734 -10.383 1.00 40.13 N ATOM 187 CA ALA A 14 -2.111 -19.013 -9.936 1.00 21.51 C ATOM 188 C ALA A 14 -3.229 -19.492 -10.856 1.00 23.41 C ATOM 189 O ALA A 14 -3.143 -20.571 -11.443 1.00 72.30 O ATOM 190 CB ALA A 14 -2.614 -18.903 -8.504 1.00 61.31 C ATOM 0 H ALA A 14 -1.730 -16.962 -9.734 1.00 40.13 H new ATOM 0 HA ALA A 14 -1.307 -19.748 -9.972 1.00 21.51 H new ATOM 0 HB1 ALA A 14 -3.012 -19.866 -8.183 1.00 61.31 H new ATOM 0 HB2 ALA A 14 -1.791 -18.614 -7.850 1.00 61.31 H new ATOM 0 HB3 ALA A 14 -3.400 -18.150 -8.451 1.00 61.31 H new ATOM 196 N TYR A 15 -4.276 -18.685 -10.976 1.00 51.55 N ATOM 197 CA TYR A 15 -5.413 -19.028 -11.823 1.00 3.31 C ATOM 198 C TYR A 15 -4.991 -19.134 -13.285 1.00 44.42 C ATOM 199 O TYR A 15 -5.573 -19.895 -14.057 1.00 53.02 O ATOM 200 CB TYR A 15 -6.520 -17.983 -11.674 1.00 41.24 C ATOM 201 CG TYR A 15 -7.913 -18.570 -11.694 1.00 51.14 C ATOM 202 CD1 TYR A 15 -8.293 -19.540 -10.775 1.00 4.24 C ATOM 203 CD2 TYR A 15 -8.850 -18.156 -12.633 1.00 44.34 C ATOM 204 CE1 TYR A 15 -9.564 -20.080 -10.789 1.00 51.33 C ATOM 205 CE2 TYR A 15 -10.124 -18.689 -12.655 1.00 2.14 C ATOM 206 CZ TYR A 15 -10.476 -19.651 -11.731 1.00 12.42 C ATOM 207 OH TYR A 15 -11.744 -20.185 -11.750 1.00 31.24 O ATOM 0 H TYR A 15 -4.362 -17.788 -10.498 1.00 51.55 H new ATOM 0 HA TYR A 15 -5.793 -19.998 -11.503 1.00 3.31 H new ATOM 0 HB2 TYR A 15 -6.375 -17.444 -10.738 1.00 41.24 H new ATOM 0 HB3 TYR A 15 -6.430 -17.254 -12.479 1.00 41.24 H new ATOM 0 HD1 TYR A 15 -7.581 -19.878 -10.036 1.00 4.24 H new ATOM 0 HD2 TYR A 15 -8.577 -17.404 -13.359 1.00 44.34 H new ATOM 0 HE1 TYR A 15 -9.842 -20.833 -10.067 1.00 51.33 H new ATOM 0 HE2 TYR A 15 -10.840 -18.355 -13.391 1.00 2.14 H new ATOM 0 HH TYR A 15 -12.261 -19.774 -12.474 1.00 31.24 H new ATOM 217 N TRP A 16 -3.974 -18.365 -13.657 1.00 43.23 N ATOM 218 CA TRP A 16 -3.472 -18.372 -15.027 1.00 1.42 C ATOM 219 C TRP A 16 -2.696 -19.652 -15.316 1.00 4.43 C ATOM 220 O TRP A 16 -3.025 -20.393 -16.242 1.00 22.34 O ATOM 221 CB TRP A 16 -2.580 -17.153 -15.271 1.00 22.31 C ATOM 222 CG TRP A 16 -3.323 -15.973 -15.818 1.00 54.41 C ATOM 223 CD1 TRP A 16 -4.315 -15.269 -15.197 1.00 10.24 C ATOM 224 CD2 TRP A 16 -3.136 -15.360 -17.098 1.00 44.14 C ATOM 225 NE1 TRP A 16 -4.755 -14.255 -16.014 1.00 31.45 N ATOM 226 CE2 TRP A 16 -4.047 -14.289 -17.186 1.00 20.35 C ATOM 227 CE3 TRP A 16 -2.285 -15.610 -18.179 1.00 12.03 C ATOM 228 CZ2 TRP A 16 -4.131 -13.473 -18.310 1.00 64.14 C ATOM 229 CZ3 TRP A 16 -2.370 -14.799 -19.294 1.00 63.14 C ATOM 230 CH2 TRP A 16 -3.286 -13.741 -19.353 1.00 51.23 C ATOM 0 H TRP A 16 -3.481 -17.729 -13.030 1.00 43.23 H new ATOM 0 HA TRP A 16 -4.327 -18.328 -15.701 1.00 1.42 H new ATOM 0 HB2 TRP A 16 -2.101 -16.869 -14.334 1.00 22.31 H new ATOM 0 HB3 TRP A 16 -1.785 -17.426 -15.965 1.00 22.31 H new ATOM 0 HD1 TRP A 16 -4.698 -15.478 -14.209 1.00 10.24 H new ATOM 0 HE1 TRP A 16 -5.490 -13.586 -15.785 1.00 31.45 H new ATOM 0 HE3 TRP A 16 -1.574 -16.422 -18.143 1.00 12.03 H new ATOM 0 HZ2 TRP A 16 -4.837 -12.658 -18.358 1.00 64.14 H new ATOM 0 HZ3 TRP A 16 -1.719 -14.984 -20.135 1.00 63.14 H new ATOM 0 HH2 TRP A 16 -3.326 -13.125 -20.239 1.00 51.23 H new ATOM 241 N VAL A 17 -1.663 -19.906 -14.518 1.00 14.23 N ATOM 242 CA VAL A 17 -0.841 -21.098 -14.687 1.00 51.34 C ATOM 243 C VAL A 17 -1.657 -22.365 -14.461 1.00 32.31 C ATOM 244 O VAL A 17 -1.471 -23.367 -15.150 1.00 33.41 O ATOM 245 CB VAL A 17 0.359 -21.094 -13.722 1.00 42.32 C ATOM 246 CG1 VAL A 17 1.173 -22.370 -13.876 1.00 14.21 C ATOM 247 CG2 VAL A 17 1.227 -19.867 -13.957 1.00 43.23 C ATOM 0 H VAL A 17 -1.376 -19.302 -13.748 1.00 14.23 H new ATOM 0 HA VAL A 17 -0.472 -21.085 -15.713 1.00 51.34 H new ATOM 0 HB VAL A 17 -0.019 -21.054 -12.700 1.00 42.32 H new ATOM 0 HG11 VAL A 17 2.017 -22.349 -13.186 1.00 14.21 H new ATOM 0 HG12 VAL A 17 0.544 -23.232 -13.654 1.00 14.21 H new ATOM 0 HG13 VAL A 17 1.543 -22.445 -14.899 1.00 14.21 H new ATOM 0 HG21 VAL A 17 2.070 -19.880 -13.267 1.00 43.23 H new ATOM 0 HG22 VAL A 17 1.597 -19.874 -14.982 1.00 43.23 H new ATOM 0 HG23 VAL A 17 0.636 -18.966 -13.791 1.00 43.23 H new ATOM 257 N GLY A 18 -2.564 -22.313 -13.489 1.00 65.53 N ATOM 258 CA GLY A 18 -3.396 -23.464 -13.189 1.00 4.11 C ATOM 259 C GLY A 18 -4.307 -23.837 -14.341 1.00 63.24 C ATOM 260 O GLY A 18 -4.668 -25.003 -14.505 1.00 45.15 O ATOM 0 H GLY A 18 -2.737 -21.495 -12.905 1.00 65.53 H new ATOM 0 HA2 GLY A 18 -2.760 -24.314 -12.943 1.00 4.11 H new ATOM 0 HA3 GLY A 18 -4.000 -23.252 -12.307 1.00 4.11 H new ATOM 264 N LYS A 19 -4.682 -22.845 -15.142 1.00 61.51 N ATOM 265 CA LYS A 19 -5.557 -23.074 -16.286 1.00 32.14 C ATOM 266 C LYS A 19 -4.790 -23.712 -17.439 1.00 61.31 C ATOM 267 O LYS A 19 -5.332 -24.533 -18.178 1.00 61.52 O ATOM 268 CB LYS A 19 -6.186 -21.756 -16.744 1.00 63.34 C ATOM 269 CG LYS A 19 -7.649 -21.615 -16.362 1.00 3.53 C ATOM 270 CD LYS A 19 -8.482 -21.100 -17.524 1.00 23.13 C ATOM 271 CE LYS A 19 -9.703 -20.335 -17.038 1.00 53.01 C ATOM 272 NZ LYS A 19 -10.807 -20.361 -18.037 1.00 53.12 N ATOM 0 H LYS A 19 -4.393 -21.874 -15.020 1.00 61.51 H new ATOM 0 HA LYS A 19 -6.347 -23.758 -15.977 1.00 32.14 H new ATOM 0 HB2 LYS A 19 -5.625 -20.927 -16.313 1.00 63.34 H new ATOM 0 HB3 LYS A 19 -6.093 -21.676 -17.827 1.00 63.34 H new ATOM 0 HG2 LYS A 19 -8.035 -22.581 -16.036 1.00 3.53 H new ATOM 0 HG3 LYS A 19 -7.741 -20.933 -15.517 1.00 3.53 H new ATOM 0 HD2 LYS A 19 -7.871 -20.451 -18.152 1.00 23.13 H new ATOM 0 HD3 LYS A 19 -8.799 -21.938 -18.145 1.00 23.13 H new ATOM 0 HE2 LYS A 19 -10.052 -20.766 -16.100 1.00 53.01 H new ATOM 0 HE3 LYS A 19 -9.425 -19.302 -16.830 1.00 53.01 H new ATOM 0 HZ1 LYS A 19 -11.621 -19.829 -17.669 1.00 53.12 H new ATOM 0 HZ2 LYS A 19 -10.482 -19.927 -18.925 1.00 53.12 H new ATOM 0 HZ3 LYS A 19 -11.090 -21.346 -18.216 1.00 53.12 H new ATOM 286 N ALA A 20 -3.526 -23.330 -17.586 1.00 25.20 N ATOM 287 CA ALA A 20 -2.683 -23.868 -18.647 1.00 73.11 C ATOM 288 C ALA A 20 -2.300 -25.316 -18.363 1.00 22.32 C ATOM 289 O ALA A 20 -2.400 -26.179 -19.236 1.00 54.03 O ATOM 290 CB ALA A 20 -1.436 -23.013 -18.815 1.00 71.15 C ATOM 0 H ALA A 20 -3.063 -22.650 -16.984 1.00 25.20 H new ATOM 0 HA ALA A 20 -3.253 -23.846 -19.576 1.00 73.11 H new ATOM 0 HB1 ALA A 20 -0.816 -23.426 -19.610 1.00 71.15 H new ATOM 0 HB2 ALA A 20 -1.725 -21.994 -19.073 1.00 71.15 H new ATOM 0 HB3 ALA A 20 -0.872 -23.005 -17.882 1.00 71.15 H new ATOM 296 N LEU A 21 -1.859 -25.577 -17.137 1.00 15.11 N ATOM 297 CA LEU A 21 -1.460 -26.922 -16.737 1.00 42.23 C ATOM 298 C LEU A 21 -2.585 -27.921 -16.986 1.00 14.22 C ATOM 299 O LEU A 21 -2.341 -29.109 -17.188 1.00 21.55 O ATOM 300 CB LEU A 21 -1.064 -26.940 -15.260 1.00 3.41 C ATOM 301 CG LEU A 21 0.263 -26.263 -14.912 1.00 53.34 C ATOM 302 CD1 LEU A 21 0.388 -26.074 -13.409 1.00 14.34 C ATOM 303 CD2 LEU A 21 1.432 -27.075 -15.449 1.00 5.12 C ATOM 0 H LEU A 21 -1.769 -24.875 -16.403 1.00 15.11 H new ATOM 0 HA LEU A 21 -0.601 -27.213 -17.341 1.00 42.23 H new ATOM 0 HB2 LEU A 21 -1.856 -26.458 -14.686 1.00 3.41 H new ATOM 0 HB3 LEU A 21 -1.017 -27.978 -14.930 1.00 3.41 H new ATOM 0 HG LEU A 21 0.282 -25.280 -15.383 1.00 53.34 H new ATOM 0 HD11 LEU A 21 1.338 -25.591 -13.181 1.00 14.34 H new ATOM 0 HD12 LEU A 21 -0.431 -25.450 -13.051 1.00 14.34 H new ATOM 0 HD13 LEU A 21 0.347 -27.045 -12.916 1.00 14.34 H new ATOM 0 HD21 LEU A 21 2.368 -26.579 -15.192 1.00 5.12 H new ATOM 0 HD22 LEU A 21 1.416 -28.071 -15.007 1.00 5.12 H new ATOM 0 HD23 LEU A 21 1.350 -27.157 -16.533 1.00 5.12 H new ATOM 355 N SER A 25 -2.620 -26.401 -24.213 1.00 2.23 N ATOM 356 CA SER A 25 -2.835 -26.084 -25.620 1.00 5.53 C ATOM 357 C SER A 25 -2.704 -24.583 -25.864 1.00 63.34 C ATOM 358 O SER A 25 -2.176 -24.154 -26.891 1.00 34.22 O ATOM 359 CB SER A 25 -4.215 -26.566 -26.068 1.00 71.53 C ATOM 360 OG SER A 25 -4.497 -26.146 -27.392 1.00 15.44 O ATOM 0 HA SER A 25 -2.072 -26.598 -26.204 1.00 5.53 H new ATOM 0 HB2 SER A 25 -4.260 -27.654 -26.011 1.00 71.53 H new ATOM 0 HB3 SER A 25 -4.976 -26.179 -25.391 1.00 71.53 H new ATOM 0 HG SER A 25 -5.384 -26.468 -27.655 1.00 15.44 H new ATOM 366 N ASP A 26 -3.188 -23.791 -24.914 1.00 63.12 N ATOM 367 CA ASP A 26 -3.125 -22.338 -25.024 1.00 62.35 C ATOM 368 C ASP A 26 -1.684 -21.868 -25.197 1.00 62.32 C ATOM 369 O ASP A 26 -1.409 -20.943 -25.961 1.00 42.11 O ATOM 370 CB ASP A 26 -3.743 -21.684 -23.788 1.00 22.43 C ATOM 371 CG ASP A 26 -5.070 -22.309 -23.405 1.00 12.31 C ATOM 372 OD1 ASP A 26 -5.817 -22.721 -24.317 1.00 73.11 O ATOM 373 OD2 ASP A 26 -5.362 -22.386 -22.193 1.00 43.23 O ATOM 0 H ASP A 26 -3.628 -24.130 -24.059 1.00 63.12 H new ATOM 0 HA ASP A 26 -3.694 -22.040 -25.905 1.00 62.35 H new ATOM 0 HB2 ASP A 26 -3.050 -21.768 -22.951 1.00 22.43 H new ATOM 0 HB3 ASP A 26 -3.887 -20.620 -23.977 1.00 22.43 H new ATOM 378 N VAL A 27 -0.767 -22.512 -24.481 1.00 41.23 N ATOM 379 CA VAL A 27 0.646 -22.160 -24.555 1.00 41.02 C ATOM 380 C VAL A 27 1.223 -22.486 -25.928 1.00 73.52 C ATOM 381 O VAL A 27 2.119 -21.799 -26.416 1.00 14.23 O ATOM 382 CB VAL A 27 1.465 -22.896 -23.478 1.00 72.43 C ATOM 383 CG1 VAL A 27 2.892 -22.372 -23.441 1.00 62.21 C ATOM 384 CG2 VAL A 27 0.801 -22.757 -22.117 1.00 1.43 C ATOM 0 H VAL A 27 -0.978 -23.280 -23.843 1.00 41.23 H new ATOM 0 HA VAL A 27 0.714 -21.086 -24.382 1.00 41.02 H new ATOM 0 HB VAL A 27 1.500 -23.955 -23.733 1.00 72.43 H new ATOM 0 HG11 VAL A 27 3.455 -22.904 -22.674 1.00 62.21 H new ATOM 0 HG12 VAL A 27 3.363 -22.529 -24.411 1.00 62.21 H new ATOM 0 HG13 VAL A 27 2.883 -21.307 -23.211 1.00 62.21 H new ATOM 0 HG21 VAL A 27 1.393 -23.283 -21.368 1.00 1.43 H new ATOM 0 HG22 VAL A 27 0.734 -21.702 -21.851 1.00 1.43 H new ATOM 0 HG23 VAL A 27 -0.200 -23.186 -22.155 1.00 1.43 H new ATOM 394 N ASN A 28 0.702 -23.541 -26.547 1.00 54.12 N ATOM 395 CA ASN A 28 1.165 -23.959 -27.865 1.00 72.43 C ATOM 396 C ASN A 28 0.998 -22.835 -28.883 1.00 3.23 C ATOM 397 O ASN A 28 1.920 -22.527 -29.638 1.00 71.31 O ATOM 398 CB ASN A 28 0.397 -25.199 -28.329 1.00 22.24 C ATOM 399 CG ASN A 28 1.304 -26.398 -28.531 1.00 74.04 C ATOM 400 OD1 ASN A 28 0.984 -27.510 -28.110 1.00 4.20 O ATOM 401 ND2 ASN A 28 2.441 -26.176 -29.180 1.00 23.45 N ATOM 0 H ASN A 28 -0.041 -24.121 -26.157 1.00 54.12 H new ATOM 0 HA ASN A 28 2.225 -24.202 -27.789 1.00 72.43 H new ATOM 0 HB2 ASN A 28 -0.368 -25.446 -27.593 1.00 22.24 H new ATOM 0 HB3 ASN A 28 -0.119 -24.975 -29.263 1.00 22.24 H new ATOM 0 HD21 ASN A 28 3.091 -26.944 -29.348 1.00 23.45 H new ATOM 0 HD22 ASN A 28 2.664 -25.237 -29.511 1.00 23.45 H new ATOM 408 N GLN A 29 -0.183 -22.225 -28.895 1.00 23.21 N ATOM 409 CA GLN A 29 -0.470 -21.135 -29.819 1.00 45.25 C ATOM 410 C GLN A 29 0.343 -19.894 -29.466 1.00 44.34 C ATOM 411 O GLN A 29 0.927 -19.253 -30.340 1.00 22.01 O ATOM 412 CB GLN A 29 -1.963 -20.803 -29.802 1.00 43.03 C ATOM 413 CG GLN A 29 -2.764 -21.550 -30.856 1.00 32.52 C ATOM 414 CD GLN A 29 -2.607 -23.055 -30.750 1.00 40.43 C ATOM 415 OE1 GLN A 29 -2.432 -23.744 -31.755 1.00 72.14 O ATOM 416 NE2 GLN A 29 -2.668 -23.572 -29.529 1.00 32.21 N ATOM 0 H GLN A 29 -0.956 -22.467 -28.275 1.00 23.21 H new ATOM 0 HA GLN A 29 -0.189 -21.458 -30.821 1.00 45.25 H new ATOM 0 HB2 GLN A 29 -2.367 -21.036 -28.817 1.00 43.03 H new ATOM 0 HB3 GLN A 29 -2.090 -19.731 -29.953 1.00 43.03 H new ATOM 0 HG2 GLN A 29 -3.818 -21.291 -30.757 1.00 32.52 H new ATOM 0 HG3 GLN A 29 -2.447 -21.224 -31.847 1.00 32.52 H new ATOM 0 HE21 GLN A 29 -2.815 -22.963 -28.724 1.00 32.21 H new ATOM 0 HE22 GLN A 29 -2.568 -24.578 -29.396 1.00 32.21 H new ATOM 425 N ALA A 30 0.376 -19.560 -28.180 1.00 41.14 N ATOM 426 CA ALA A 30 1.119 -18.396 -27.712 1.00 33.52 C ATOM 427 C ALA A 30 2.614 -18.562 -27.962 1.00 32.21 C ATOM 428 O ALA A 30 3.350 -17.580 -28.056 1.00 32.01 O ATOM 429 CB ALA A 30 0.852 -18.161 -26.232 1.00 40.15 C ATOM 0 H ALA A 30 -0.103 -20.079 -27.444 1.00 41.14 H new ATOM 0 HA ALA A 30 0.778 -17.527 -28.275 1.00 33.52 H new ATOM 0 HB1 ALA A 30 1.413 -17.289 -25.895 1.00 40.15 H new ATOM 0 HB2 ALA A 30 -0.213 -17.989 -26.077 1.00 40.15 H new ATOM 0 HB3 ALA A 30 1.165 -19.036 -25.662 1.00 40.15 H new ATOM 435 N SER A 31 3.057 -19.811 -28.068 1.00 75.00 N ATOM 436 CA SER A 31 4.465 -20.105 -28.303 1.00 23.33 C ATOM 437 C SER A 31 4.869 -19.729 -29.725 1.00 62.41 C ATOM 438 O SER A 31 6.020 -19.374 -29.982 1.00 74.20 O ATOM 439 CB SER A 31 4.746 -21.589 -28.056 1.00 3.21 C ATOM 440 OG SER A 31 5.708 -22.085 -28.971 1.00 54.11 O ATOM 0 H SER A 31 2.461 -20.635 -27.995 1.00 75.00 H new ATOM 0 HA SER A 31 5.056 -19.510 -27.607 1.00 23.33 H new ATOM 0 HB2 SER A 31 5.103 -21.730 -27.036 1.00 3.21 H new ATOM 0 HB3 SER A 31 3.821 -22.158 -28.151 1.00 3.21 H new ATOM 0 HG SER A 31 5.871 -23.034 -28.791 1.00 54.11 H new ATOM 446 N ARG A 32 3.914 -19.810 -30.646 1.00 20.54 N ATOM 447 CA ARG A 32 4.169 -19.480 -32.043 1.00 22.35 C ATOM 448 C ARG A 32 4.176 -17.969 -32.252 1.00 15.24 C ATOM 449 O ARG A 32 4.989 -17.441 -33.010 1.00 42.21 O ATOM 450 CB ARG A 32 3.114 -20.126 -32.942 1.00 51.03 C ATOM 451 CG ARG A 32 3.173 -19.654 -34.386 1.00 65.40 C ATOM 452 CD ARG A 32 2.140 -20.364 -35.247 1.00 21.01 C ATOM 453 NE ARG A 32 2.303 -21.815 -35.213 1.00 13.01 N ATOM 454 CZ ARG A 32 1.491 -22.660 -35.838 1.00 35.32 C ATOM 455 NH1 ARG A 32 0.465 -22.202 -36.542 1.00 11.53 N ATOM 456 NH2 ARG A 32 1.704 -23.968 -35.760 1.00 11.44 N ATOM 0 H ARG A 32 2.956 -20.101 -30.450 1.00 20.54 H new ATOM 0 HA ARG A 32 5.151 -19.870 -32.309 1.00 22.35 H new ATOM 0 HB2 ARG A 32 3.241 -21.208 -32.917 1.00 51.03 H new ATOM 0 HB3 ARG A 32 2.124 -19.912 -32.539 1.00 51.03 H new ATOM 0 HG2 ARG A 32 3.003 -18.578 -34.425 1.00 65.40 H new ATOM 0 HG3 ARG A 32 4.170 -19.835 -34.788 1.00 65.40 H new ATOM 0 HD2 ARG A 32 1.140 -20.103 -34.902 1.00 21.01 H new ATOM 0 HD3 ARG A 32 2.223 -20.014 -36.276 1.00 21.01 H new ATOM 0 HE ARG A 32 3.083 -22.200 -34.680 1.00 13.01 H new ATOM 0 HH11 ARG A 32 0.297 -21.198 -36.605 1.00 11.53 H new ATOM 0 HH12 ARG A 32 -0.157 -22.854 -37.021 1.00 11.53 H new ATOM 0 HH21 ARG A 32 2.492 -24.325 -35.220 1.00 11.44 H new ATOM 0 HH22 ARG A 32 1.080 -24.616 -36.240 1.00 11.44 H new ATOM 470 N ILE A 33 3.263 -17.279 -31.575 1.00 24.43 N ATOM 471 CA ILE A 33 3.165 -15.829 -31.686 1.00 74.41 C ATOM 472 C ILE A 33 4.367 -15.146 -31.044 1.00 13.43 C ATOM 473 O ILE A 33 4.732 -14.031 -31.416 1.00 34.23 O ATOM 474 CB ILE A 33 1.876 -15.301 -31.029 1.00 52.22 C ATOM 475 CG1 ILE A 33 0.648 -15.966 -31.655 1.00 64.31 C ATOM 476 CG2 ILE A 33 1.793 -13.788 -31.167 1.00 41.03 C ATOM 477 CD1 ILE A 33 -0.651 -15.601 -30.973 1.00 11.52 C ATOM 0 H ILE A 33 2.581 -17.701 -30.944 1.00 24.43 H new ATOM 0 HA ILE A 33 3.143 -15.594 -32.750 1.00 74.41 H new ATOM 0 HB ILE A 33 1.899 -15.550 -29.968 1.00 52.22 H new ATOM 0 HG12 ILE A 33 0.589 -15.684 -32.706 1.00 64.31 H new ATOM 0 HG13 ILE A 33 0.775 -17.048 -31.622 1.00 64.31 H new ATOM 0 HG21 ILE A 33 0.877 -13.430 -30.698 1.00 41.03 H new ATOM 0 HG22 ILE A 33 2.654 -13.330 -30.679 1.00 41.03 H new ATOM 0 HG23 ILE A 33 1.789 -13.519 -32.223 1.00 41.03 H new ATOM 0 HD11 ILE A 33 -1.478 -16.109 -31.470 1.00 11.52 H new ATOM 0 HD12 ILE A 33 -0.612 -15.908 -29.928 1.00 11.52 H new ATOM 0 HD13 ILE A 33 -0.801 -14.523 -31.029 1.00 11.52 H new ATOM 489 N ASN A 34 4.979 -15.823 -30.078 1.00 3.52 N ATOM 490 CA ASN A 34 6.142 -15.281 -29.384 1.00 0.31 C ATOM 491 C ASN A 34 7.341 -15.187 -30.323 1.00 21.54 C ATOM 492 O ASN A 34 7.923 -14.117 -30.498 1.00 40.12 O ATOM 493 CB ASN A 34 6.492 -16.152 -28.176 1.00 5.43 C ATOM 494 CG ASN A 34 6.409 -15.388 -26.868 1.00 51.54 C ATOM 495 OD1 ASN A 34 7.423 -15.140 -26.215 1.00 73.32 O ATOM 496 ND2 ASN A 34 5.196 -15.010 -26.481 1.00 3.33 N ATOM 0 H ASN A 34 4.689 -16.747 -29.758 1.00 3.52 H new ATOM 0 HA ASN A 34 5.894 -14.277 -29.040 1.00 0.31 H new ATOM 0 HB2 ASN A 34 5.815 -17.005 -28.139 1.00 5.43 H new ATOM 0 HB3 ASN A 34 7.500 -16.550 -28.298 1.00 5.43 H new ATOM 0 HD21 ASN A 34 5.077 -14.492 -25.610 1.00 3.33 H new ATOM 0 HD22 ASN A 34 4.384 -15.238 -27.054 1.00 3.33 H new ATOM 503 N ARG A 35 7.704 -16.316 -30.923 1.00 44.24 N ATOM 504 CA ARG A 35 8.834 -16.362 -31.844 1.00 2.12 C ATOM 505 C ARG A 35 8.561 -15.514 -33.083 1.00 20.13 C ATOM 506 O ARG A 35 9.486 -15.018 -33.725 1.00 45.43 O ATOM 507 CB ARG A 35 9.126 -17.806 -32.255 1.00 72.21 C ATOM 508 CG ARG A 35 7.921 -18.530 -32.833 1.00 35.14 C ATOM 509 CD ARG A 35 8.310 -19.875 -33.425 1.00 30.40 C ATOM 510 NE ARG A 35 7.492 -20.220 -34.585 1.00 45.11 N ATOM 511 CZ ARG A 35 7.405 -21.448 -35.084 1.00 12.02 C ATOM 512 NH1 ARG A 35 8.080 -22.443 -34.526 1.00 64.33 N ATOM 513 NH2 ARG A 35 6.639 -21.683 -36.142 1.00 45.51 N ATOM 0 H ARG A 35 7.233 -17.210 -30.788 1.00 44.24 H new ATOM 0 HA ARG A 35 9.705 -15.954 -31.331 1.00 2.12 H new ATOM 0 HB2 ARG A 35 9.929 -17.810 -32.992 1.00 72.21 H new ATOM 0 HB3 ARG A 35 9.488 -18.356 -31.386 1.00 72.21 H new ATOM 0 HG2 ARG A 35 7.175 -18.677 -32.052 1.00 35.14 H new ATOM 0 HG3 ARG A 35 7.459 -17.912 -33.603 1.00 35.14 H new ATOM 0 HD2 ARG A 35 9.360 -19.853 -33.716 1.00 30.40 H new ATOM 0 HD3 ARG A 35 8.206 -20.649 -32.665 1.00 30.40 H new ATOM 0 HE ARG A 35 6.958 -19.477 -35.037 1.00 45.11 H new ATOM 0 HH11 ARG A 35 8.668 -22.267 -33.711 1.00 64.33 H new ATOM 0 HH12 ARG A 35 8.011 -23.385 -34.911 1.00 64.33 H new ATOM 0 HH21 ARG A 35 6.116 -20.920 -36.573 1.00 45.51 H new ATOM 0 HH22 ARG A 35 6.573 -22.626 -36.524 1.00 45.51 H new ATOM 527 N LYS A 36 7.284 -15.353 -33.413 1.00 42.12 N ATOM 528 CA LYS A 36 6.887 -14.565 -34.574 1.00 64.12 C ATOM 529 C LYS A 36 7.103 -13.076 -34.321 1.00 60.51 C ATOM 530 O LYS A 36 7.577 -12.350 -35.195 1.00 12.32 O ATOM 531 CB LYS A 36 5.419 -14.828 -34.917 1.00 2.43 C ATOM 532 CG LYS A 36 5.014 -14.316 -36.288 1.00 73.12 C ATOM 533 CD LYS A 36 3.518 -14.064 -36.369 1.00 55.24 C ATOM 534 CE LYS A 36 3.210 -12.762 -37.094 1.00 23.22 C ATOM 535 NZ LYS A 36 2.920 -11.653 -36.143 1.00 63.30 N ATOM 0 H LYS A 36 6.506 -15.758 -32.893 1.00 42.12 H new ATOM 0 HA LYS A 36 7.510 -14.866 -35.416 1.00 64.12 H new ATOM 0 HB2 LYS A 36 5.230 -15.900 -34.868 1.00 2.43 H new ATOM 0 HB3 LYS A 36 4.788 -14.358 -34.162 1.00 2.43 H new ATOM 0 HG2 LYS A 36 5.552 -13.393 -36.506 1.00 73.12 H new ATOM 0 HG3 LYS A 36 5.304 -15.041 -37.048 1.00 73.12 H new ATOM 0 HD2 LYS A 36 3.036 -14.893 -36.887 1.00 55.24 H new ATOM 0 HD3 LYS A 36 3.099 -14.030 -35.363 1.00 55.24 H new ATOM 0 HE2 LYS A 36 4.056 -12.488 -37.724 1.00 23.22 H new ATOM 0 HE3 LYS A 36 2.355 -12.907 -37.754 1.00 23.22 H new ATOM 0 HZ1 LYS A 36 2.715 -10.784 -36.676 1.00 63.30 H new ATOM 0 HZ2 LYS A 36 2.097 -11.903 -35.559 1.00 63.30 H new ATOM 0 HZ3 LYS A 36 3.745 -11.497 -35.530 1.00 63.30 H new ATOM 549 N LYS A 37 6.754 -12.629 -33.120 1.00 12.50 N ATOM 550 CA LYS A 37 6.911 -11.227 -32.750 1.00 23.01 C ATOM 551 C LYS A 37 8.386 -10.865 -32.603 1.00 71.53 C ATOM 552 O LYS A 37 8.855 -9.883 -33.178 1.00 63.34 O ATOM 553 CB LYS A 37 6.172 -10.937 -31.442 1.00 32.42 C ATOM 554 CG LYS A 37 6.155 -9.466 -31.066 1.00 14.12 C ATOM 555 CD LYS A 37 5.392 -8.638 -32.087 1.00 30.32 C ATOM 556 CE LYS A 37 4.358 -7.745 -31.420 1.00 14.15 C ATOM 557 NZ LYS A 37 3.294 -7.321 -32.372 1.00 2.42 N ATOM 0 H LYS A 37 6.360 -13.217 -32.386 1.00 12.50 H new ATOM 0 HA LYS A 37 6.482 -10.617 -33.545 1.00 23.01 H new ATOM 0 HB2 LYS A 37 5.145 -11.293 -31.528 1.00 32.42 H new ATOM 0 HB3 LYS A 37 6.640 -11.504 -30.637 1.00 32.42 H new ATOM 0 HG2 LYS A 37 5.698 -9.346 -30.084 1.00 14.12 H new ATOM 0 HG3 LYS A 37 7.178 -9.097 -30.989 1.00 14.12 H new ATOM 0 HD2 LYS A 37 6.091 -8.025 -32.655 1.00 30.32 H new ATOM 0 HD3 LYS A 37 4.898 -9.300 -32.798 1.00 30.32 H new ATOM 0 HE2 LYS A 37 3.905 -8.276 -30.583 1.00 14.15 H new ATOM 0 HE3 LYS A 37 4.850 -6.863 -31.009 1.00 14.15 H new ATOM 0 HZ1 LYS A 37 2.609 -6.714 -31.879 1.00 2.42 H new ATOM 0 HZ2 LYS A 37 3.722 -6.792 -33.158 1.00 2.42 H new ATOM 0 HZ3 LYS A 37 2.807 -8.161 -32.745 1.00 2.42 H new ATOM 571 N LYS A 38 9.113 -11.666 -31.831 1.00 73.00 N ATOM 572 CA LYS A 38 10.535 -11.433 -31.611 1.00 1.24 C ATOM 573 C LYS A 38 11.357 -11.917 -32.801 1.00 33.20 C ATOM 574 O LYS A 38 12.583 -11.802 -32.810 1.00 53.40 O ATOM 575 CB LYS A 38 10.998 -12.142 -30.336 1.00 14.13 C ATOM 576 CG LYS A 38 10.604 -11.418 -29.060 1.00 14.20 C ATOM 577 CD LYS A 38 9.973 -12.365 -28.053 1.00 24.30 C ATOM 578 CE LYS A 38 9.054 -11.627 -27.092 1.00 43.32 C ATOM 579 NZ LYS A 38 9.504 -11.763 -25.679 1.00 71.31 N ATOM 0 H LYS A 38 8.740 -12.483 -31.347 1.00 73.00 H new ATOM 0 HA LYS A 38 10.688 -10.360 -31.499 1.00 1.24 H new ATOM 0 HB2 LYS A 38 10.579 -13.148 -30.317 1.00 14.13 H new ATOM 0 HB3 LYS A 38 12.082 -12.249 -30.363 1.00 14.13 H new ATOM 0 HG2 LYS A 38 11.485 -10.951 -28.619 1.00 14.20 H new ATOM 0 HG3 LYS A 38 9.903 -10.617 -29.297 1.00 14.20 H new ATOM 0 HD2 LYS A 38 9.408 -13.134 -28.580 1.00 24.30 H new ATOM 0 HD3 LYS A 38 10.756 -12.874 -27.491 1.00 24.30 H new ATOM 0 HE2 LYS A 38 9.019 -10.572 -27.362 1.00 43.32 H new ATOM 0 HE3 LYS A 38 8.040 -12.015 -27.189 1.00 43.32 H new ATOM 0 HZ1 LYS A 38 8.852 -11.246 -25.056 1.00 71.31 H new ATOM 0 HZ2 LYS A 38 9.514 -12.768 -25.413 1.00 71.31 H new ATOM 0 HZ3 LYS A 38 10.462 -11.370 -25.580 1.00 71.31 H new ATOM 593 N HIS A 39 10.674 -12.459 -33.805 1.00 12.43 N ATOM 594 CA HIS A 39 11.341 -12.959 -35.002 1.00 0.45 C ATOM 595 C HIS A 39 12.465 -13.923 -34.634 1.00 40.32 C ATOM 596 O HIS A 39 12.671 -14.935 -35.305 1.00 5.40 O ATOM 597 CB HIS A 39 11.899 -11.796 -35.823 1.00 73.24 C ATOM 598 CG HIS A 39 12.534 -12.223 -37.110 1.00 64.35 C ATOM 599 ND1 HIS A 39 13.834 -11.909 -37.449 1.00 33.12 N ATOM 600 CD2 HIS A 39 12.042 -12.946 -38.144 1.00 4.11 C ATOM 601 CE1 HIS A 39 14.113 -12.418 -38.635 1.00 72.53 C ATOM 602 NE2 HIS A 39 13.043 -13.053 -39.079 1.00 34.04 N ATOM 0 H HIS A 39 9.659 -12.563 -33.813 1.00 12.43 H new ATOM 0 HA HIS A 39 10.606 -13.497 -35.601 1.00 0.45 H new ATOM 0 HB2 HIS A 39 11.093 -11.095 -36.040 1.00 73.24 H new ATOM 0 HB3 HIS A 39 12.635 -11.260 -35.224 1.00 73.24 H new ATOM 0 HD2 HIS A 39 11.048 -13.361 -38.220 1.00 4.11 H new ATOM 0 HE1 HIS A 39 15.056 -12.330 -39.154 1.00 72.53 H new ATOM 0 HE2 HIS A 39 12.972 -13.543 -39.971 1.00 34.04 H new