USER MOD reduce.3.24.130724 H: found=0, std=0, add=204, rem=0, adj=5 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 -37:sc= 0.296 USER MOD Single : A 28 ASN : amide:sc= -0.285 X(o=-0.29,f=-0.085) USER MOD Single : A 29 GLN :FLIP amide:sc= -0.0843 F(o=-1.2,f=-0.084) USER MOD Single : A 31 SER OG : rot 77:sc= 0.0349 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+ -158:sc= -0.0282 (180deg=-0.478) 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=-0.014) USER MOD ----------------------------------------------------------------- ATOM 170 N VAL A 13 -6.258 -13.829 -9.903 1.00 73.12 N ATOM 171 CA VAL A 13 -5.830 -13.391 -11.226 1.00 72.13 C ATOM 172 C VAL A 13 -4.347 -13.667 -11.443 1.00 63.12 C ATOM 173 O VAL A 13 -3.913 -13.942 -12.562 1.00 32.34 O ATOM 174 CB VAL A 13 -6.097 -11.888 -11.434 1.00 33.43 C ATOM 175 CG1 VAL A 13 -7.568 -11.644 -11.736 1.00 1.13 C ATOM 176 CG2 VAL A 13 -5.656 -11.096 -10.212 1.00 54.24 C ATOM 0 HA VAL A 13 -6.412 -13.959 -11.951 1.00 72.13 H new ATOM 0 HB VAL A 13 -5.514 -11.547 -12.290 1.00 33.43 H new ATOM 0 HG11 VAL A 13 -7.738 -10.577 -11.880 1.00 1.13 H new ATOM 0 HG12 VAL A 13 -7.847 -12.181 -12.642 1.00 1.13 H new ATOM 0 HG13 VAL A 13 -8.174 -11.999 -10.902 1.00 1.13 H new ATOM 0 HG21 VAL A 13 -5.852 -10.036 -10.375 1.00 54.24 H new ATOM 0 HG22 VAL A 13 -6.211 -11.437 -9.338 1.00 54.24 H new ATOM 0 HG23 VAL A 13 -4.589 -11.247 -10.046 1.00 54.24 H new ATOM 186 N ALA A 14 -3.573 -13.592 -10.365 1.00 63.05 N ATOM 187 CA ALA A 14 -2.138 -13.836 -10.437 1.00 65.41 C ATOM 188 C ALA A 14 -1.842 -15.185 -11.085 1.00 1.04 C ATOM 189 O ALA A 14 -1.316 -15.249 -12.196 1.00 54.02 O ATOM 190 CB ALA A 14 -1.521 -13.769 -9.048 1.00 23.11 C ATOM 0 H ALA A 14 -3.916 -13.364 -9.432 1.00 63.05 H new ATOM 0 HA ALA A 14 -1.693 -13.059 -11.058 1.00 65.41 H new ATOM 0 HB1 ALA A 14 -0.449 -13.953 -9.117 1.00 23.11 H new ATOM 0 HB2 ALA A 14 -1.693 -12.781 -8.621 1.00 23.11 H new ATOM 0 HB3 ALA A 14 -1.979 -14.525 -8.410 1.00 23.11 H new ATOM 196 N TYR A 15 -2.182 -16.260 -10.382 1.00 62.15 N ATOM 197 CA TYR A 15 -1.950 -17.608 -10.888 1.00 3.11 C ATOM 198 C TYR A 15 -2.595 -17.795 -12.257 1.00 55.15 C ATOM 199 O TYR A 15 -2.023 -18.427 -13.145 1.00 23.22 O ATOM 200 CB TYR A 15 -2.499 -18.645 -9.907 1.00 12.22 C ATOM 201 CG TYR A 15 -1.575 -19.821 -9.688 1.00 4.11 C ATOM 202 CD1 TYR A 15 -0.389 -19.675 -8.978 1.00 43.45 C ATOM 203 CD2 TYR A 15 -1.886 -21.078 -10.191 1.00 1.10 C ATOM 204 CE1 TYR A 15 0.460 -20.746 -8.776 1.00 73.05 C ATOM 205 CE2 TYR A 15 -1.044 -22.155 -9.993 1.00 33.35 C ATOM 206 CZ TYR A 15 0.127 -21.984 -9.285 1.00 22.30 C ATOM 207 OH TYR A 15 0.969 -23.055 -9.086 1.00 51.34 O ATOM 0 H TYR A 15 -2.619 -16.224 -9.461 1.00 62.15 H new ATOM 0 HA TYR A 15 -0.874 -17.749 -10.992 1.00 3.11 H new ATOM 0 HB2 TYR A 15 -2.690 -18.161 -8.949 1.00 12.22 H new ATOM 0 HB3 TYR A 15 -3.457 -19.011 -10.276 1.00 12.22 H new ATOM 0 HD1 TYR A 15 -0.127 -18.707 -8.577 1.00 43.45 H new ATOM 0 HD2 TYR A 15 -2.802 -21.216 -10.746 1.00 1.10 H new ATOM 0 HE1 TYR A 15 1.378 -20.615 -8.223 1.00 73.05 H new ATOM 0 HE2 TYR A 15 -1.301 -23.126 -10.390 1.00 33.35 H new ATOM 0 HH TYR A 15 0.588 -23.854 -9.507 1.00 51.34 H new ATOM 217 N TRP A 16 -3.791 -17.240 -12.421 1.00 3.30 N ATOM 218 CA TRP A 16 -4.516 -17.344 -13.682 1.00 65.04 C ATOM 219 C TRP A 16 -3.667 -16.834 -14.842 1.00 24.42 C ATOM 220 O TRP A 16 -3.516 -17.512 -15.858 1.00 41.05 O ATOM 221 CB TRP A 16 -5.825 -16.557 -13.608 1.00 60.04 C ATOM 222 CG TRP A 16 -7.035 -17.430 -13.468 1.00 14.33 C ATOM 223 CD1 TRP A 16 -8.277 -17.200 -13.989 1.00 4.32 C ATOM 224 CD2 TRP A 16 -7.120 -18.670 -12.758 1.00 24.13 C ATOM 225 NE1 TRP A 16 -9.127 -18.223 -13.645 1.00 55.44 N ATOM 226 CE2 TRP A 16 -8.442 -19.138 -12.891 1.00 42.51 C ATOM 227 CE3 TRP A 16 -6.207 -19.433 -12.024 1.00 43.52 C ATOM 228 CZ2 TRP A 16 -8.870 -20.331 -12.317 1.00 35.22 C ATOM 229 CZ3 TRP A 16 -6.634 -20.617 -11.455 1.00 2.25 C ATOM 230 CH2 TRP A 16 -7.956 -21.057 -11.604 1.00 24.41 C ATOM 0 H TRP A 16 -4.279 -16.713 -11.696 1.00 3.30 H new ATOM 0 HA TRP A 16 -4.742 -18.396 -13.856 1.00 65.04 H new ATOM 0 HB2 TRP A 16 -5.781 -15.871 -12.762 1.00 60.04 H new ATOM 0 HB3 TRP A 16 -5.926 -15.949 -14.507 1.00 60.04 H new ATOM 0 HD1 TRP A 16 -8.550 -16.341 -14.584 1.00 4.32 H new ATOM 0 HE1 TRP A 16 -10.110 -18.290 -13.909 1.00 55.44 H new ATOM 0 HE3 TRP A 16 -5.186 -19.103 -11.904 1.00 43.52 H new ATOM 0 HZ2 TRP A 16 -9.888 -20.672 -12.430 1.00 35.22 H new ATOM 0 HZ3 TRP A 16 -5.937 -21.214 -10.886 1.00 2.25 H new ATOM 0 HH2 TRP A 16 -8.259 -21.987 -11.147 1.00 24.41 H new ATOM 241 N VAL A 17 -3.113 -15.636 -14.683 1.00 32.23 N ATOM 242 CA VAL A 17 -2.278 -15.037 -15.716 1.00 42.43 C ATOM 243 C VAL A 17 -1.043 -15.888 -15.988 1.00 21.44 C ATOM 244 O VAL A 17 -0.613 -16.031 -17.132 1.00 34.35 O ATOM 245 CB VAL A 17 -1.832 -13.616 -15.323 1.00 43.21 C ATOM 246 CG1 VAL A 17 -0.956 -13.011 -16.410 1.00 21.11 C ATOM 247 CG2 VAL A 17 -3.041 -12.735 -15.050 1.00 11.43 C ATOM 0 H VAL A 17 -3.228 -15.062 -13.848 1.00 32.23 H new ATOM 0 HA VAL A 17 -2.884 -14.983 -16.620 1.00 42.43 H new ATOM 0 HB VAL A 17 -1.243 -13.679 -14.408 1.00 43.21 H new ATOM 0 HG11 VAL A 17 -0.651 -12.007 -16.115 1.00 21.11 H new ATOM 0 HG12 VAL A 17 -0.072 -13.632 -16.552 1.00 21.11 H new ATOM 0 HG13 VAL A 17 -1.517 -12.960 -17.343 1.00 21.11 H new ATOM 0 HG21 VAL A 17 -2.707 -11.735 -14.774 1.00 11.43 H new ATOM 0 HG22 VAL A 17 -3.659 -12.677 -15.946 1.00 11.43 H new ATOM 0 HG23 VAL A 17 -3.625 -13.161 -14.234 1.00 11.43 H new ATOM 257 N GLY A 18 -0.476 -16.454 -14.926 1.00 45.31 N ATOM 258 CA GLY A 18 0.705 -17.285 -15.071 1.00 30.33 C ATOM 259 C GLY A 18 0.463 -18.484 -15.966 1.00 64.30 C ATOM 260 O GLY A 18 1.367 -18.934 -16.672 1.00 35.24 O ATOM 0 H GLY A 18 -0.813 -16.352 -13.969 1.00 45.31 H new ATOM 0 HA2 GLY A 18 1.518 -16.687 -15.482 1.00 30.33 H new ATOM 0 HA3 GLY A 18 1.027 -17.628 -14.088 1.00 30.33 H new ATOM 264 N LYS A 19 -0.759 -19.005 -15.937 1.00 65.44 N ATOM 265 CA LYS A 19 -1.118 -20.160 -16.752 1.00 24.21 C ATOM 266 C LYS A 19 -1.322 -19.756 -18.208 1.00 75.25 C ATOM 267 O LYS A 19 -0.940 -20.484 -19.124 1.00 32.31 O ATOM 268 CB LYS A 19 -2.389 -20.817 -16.210 1.00 53.20 C ATOM 269 CG LYS A 19 -2.169 -22.222 -15.678 1.00 22.23 C ATOM 270 CD LYS A 19 -1.484 -22.204 -14.321 1.00 41.34 C ATOM 271 CE LYS A 19 -2.255 -23.022 -13.297 1.00 3.23 C ATOM 272 NZ LYS A 19 -1.746 -24.418 -13.206 1.00 31.42 N ATOM 0 H LYS A 19 -1.518 -18.646 -15.358 1.00 65.44 H new ATOM 0 HA LYS A 19 -0.298 -20.876 -16.704 1.00 24.21 H new ATOM 0 HB2 LYS A 19 -2.797 -20.196 -15.413 1.00 53.20 H new ATOM 0 HB3 LYS A 19 -3.137 -20.851 -17.003 1.00 53.20 H new ATOM 0 HG2 LYS A 19 -3.127 -22.735 -15.596 1.00 22.23 H new ATOM 0 HG3 LYS A 19 -1.563 -22.789 -16.385 1.00 22.23 H new ATOM 0 HD2 LYS A 19 -0.473 -22.599 -14.417 1.00 41.34 H new ATOM 0 HD3 LYS A 19 -1.392 -21.175 -13.972 1.00 41.34 H new ATOM 0 HE2 LYS A 19 -2.181 -22.544 -12.320 1.00 3.23 H new ATOM 0 HE3 LYS A 19 -3.311 -23.037 -13.565 1.00 3.23 H new ATOM 0 HZ1 LYS A 19 -2.297 -24.943 -12.497 1.00 31.42 H new ATOM 0 HZ2 LYS A 19 -1.840 -24.883 -14.132 1.00 31.42 H new ATOM 0 HZ3 LYS A 19 -0.745 -24.405 -12.925 1.00 31.42 H new ATOM 286 N ALA A 20 -1.927 -18.591 -18.415 1.00 44.31 N ATOM 287 CA ALA A 20 -2.179 -18.089 -19.760 1.00 44.32 C ATOM 288 C ALA A 20 -0.883 -17.649 -20.434 1.00 20.41 C ATOM 289 O ALA A 20 -0.761 -17.698 -21.659 1.00 5.04 O ATOM 290 CB ALA A 20 -3.170 -16.936 -19.716 1.00 51.51 C ATOM 0 H ALA A 20 -2.252 -17.977 -17.668 1.00 44.31 H new ATOM 0 HA ALA A 20 -2.607 -18.900 -20.349 1.00 44.32 H new ATOM 0 HB1 ALA A 20 -3.349 -16.571 -20.727 1.00 51.51 H new ATOM 0 HB2 ALA A 20 -4.109 -17.280 -19.283 1.00 51.51 H new ATOM 0 HB3 ALA A 20 -2.763 -16.130 -19.106 1.00 51.51 H new ATOM 296 N LEU A 21 0.081 -17.220 -19.627 1.00 65.25 N ATOM 297 CA LEU A 21 1.369 -16.771 -20.146 1.00 70.20 C ATOM 298 C LEU A 21 2.085 -17.901 -20.879 1.00 72.12 C ATOM 299 O LEU A 21 2.903 -17.659 -21.766 1.00 32.43 O ATOM 300 CB LEU A 21 2.247 -16.251 -19.006 1.00 53.03 C ATOM 301 CG LEU A 21 2.001 -14.804 -18.577 1.00 64.00 C ATOM 302 CD1 LEU A 21 2.795 -14.478 -17.322 1.00 3.24 C ATOM 303 CD2 LEU A 21 2.362 -13.845 -19.703 1.00 20.45 C ATOM 0 H LEU A 21 -0.004 -17.173 -18.612 1.00 65.25 H new ATOM 0 HA LEU A 21 1.186 -15.962 -20.854 1.00 70.20 H new ATOM 0 HB2 LEU A 21 2.102 -16.896 -18.139 1.00 53.03 H new ATOM 0 HB3 LEU A 21 3.291 -16.348 -19.304 1.00 53.03 H new ATOM 0 HG LEU A 21 0.941 -14.687 -18.353 1.00 64.00 H new ATOM 0 HD11 LEU A 21 2.608 -13.444 -17.031 1.00 3.24 H new ATOM 0 HD12 LEU A 21 2.489 -15.143 -16.515 1.00 3.24 H new ATOM 0 HD13 LEU A 21 3.859 -14.612 -17.519 1.00 3.24 H new ATOM 0 HD21 LEU A 21 2.181 -12.820 -19.380 1.00 20.45 H new ATOM 0 HD22 LEU A 21 3.415 -13.964 -19.959 1.00 20.45 H new ATOM 0 HD23 LEU A 21 1.749 -14.064 -20.578 1.00 20.45 H new ATOM 355 N SER A 25 -2.083 -21.173 -26.440 1.00 1.21 N ATOM 356 CA SER A 25 -2.142 -20.015 -27.325 1.00 33.14 C ATOM 357 C SER A 25 -0.744 -19.600 -27.771 1.00 4.04 C ATOM 358 O SER A 25 -0.508 -19.338 -28.950 1.00 74.24 O ATOM 359 CB SER A 25 -2.834 -18.845 -26.623 1.00 33.25 C ATOM 360 OG SER A 25 -2.359 -18.693 -25.296 1.00 42.13 O ATOM 0 HA SER A 25 -2.718 -20.292 -28.208 1.00 33.14 H new ATOM 0 HB2 SER A 25 -2.659 -17.926 -27.183 1.00 33.25 H new ATOM 0 HB3 SER A 25 -3.911 -19.010 -26.610 1.00 33.25 H new ATOM 0 HG SER A 25 -2.198 -19.576 -24.903 1.00 42.13 H new ATOM 366 N ASP A 26 0.181 -19.542 -26.819 1.00 21.14 N ATOM 367 CA ASP A 26 1.558 -19.160 -27.112 1.00 15.12 C ATOM 368 C ASP A 26 2.167 -20.085 -28.161 1.00 14.10 C ATOM 369 O ASP A 26 2.864 -19.635 -29.070 1.00 64.41 O ATOM 370 CB ASP A 26 2.401 -19.190 -25.836 1.00 74.31 C ATOM 371 CG ASP A 26 1.714 -18.503 -24.672 1.00 21.41 C ATOM 372 OD1 ASP A 26 0.718 -19.057 -24.161 1.00 4.24 O ATOM 373 OD2 ASP A 26 2.172 -17.412 -24.273 1.00 31.03 O ATOM 0 H ASP A 26 0.002 -19.755 -25.838 1.00 21.14 H new ATOM 0 HA ASP A 26 1.551 -18.145 -27.509 1.00 15.12 H new ATOM 0 HB2 ASP A 26 2.614 -20.225 -25.569 1.00 74.31 H new ATOM 0 HB3 ASP A 26 3.359 -18.706 -26.026 1.00 74.31 H new ATOM 378 N VAL A 27 1.899 -21.380 -28.028 1.00 34.11 N ATOM 379 CA VAL A 27 2.420 -22.369 -28.964 1.00 11.20 C ATOM 380 C VAL A 27 1.830 -22.172 -30.356 1.00 30.40 C ATOM 381 O VAL A 27 2.487 -22.434 -31.362 1.00 63.33 O ATOM 382 CB VAL A 27 2.121 -23.803 -28.489 1.00 70.45 C ATOM 383 CG1 VAL A 27 2.837 -24.817 -29.369 1.00 40.00 C ATOM 384 CG2 VAL A 27 2.519 -23.975 -27.031 1.00 75.43 C ATOM 0 H VAL A 27 1.324 -21.769 -27.281 1.00 34.11 H new ATOM 0 HA VAL A 27 3.500 -22.227 -29.007 1.00 11.20 H new ATOM 0 HB VAL A 27 1.048 -23.979 -28.572 1.00 70.45 H new ATOM 0 HG11 VAL A 27 2.614 -25.825 -29.018 1.00 40.00 H new ATOM 0 HG12 VAL A 27 2.498 -24.708 -30.399 1.00 40.00 H new ATOM 0 HG13 VAL A 27 3.912 -24.646 -29.321 1.00 40.00 H new ATOM 0 HG21 VAL A 27 2.301 -24.994 -26.712 1.00 75.43 H new ATOM 0 HG22 VAL A 27 3.586 -23.781 -26.920 1.00 75.43 H new ATOM 0 HG23 VAL A 27 1.956 -23.274 -26.415 1.00 75.43 H new ATOM 394 N ASN A 28 0.585 -21.709 -30.405 1.00 43.31 N ATOM 395 CA ASN A 28 -0.094 -21.477 -31.674 1.00 53.35 C ATOM 396 C ASN A 28 0.685 -20.487 -32.536 1.00 32.23 C ATOM 397 O ASN A 28 0.913 -20.727 -33.721 1.00 32.30 O ATOM 398 CB ASN A 28 -1.511 -20.952 -31.430 1.00 63.31 C ATOM 399 CG ASN A 28 -2.575 -21.888 -31.970 1.00 62.13 C ATOM 400 OD1 ASN A 28 -3.572 -22.164 -31.302 1.00 64.05 O ATOM 401 ND2 ASN A 28 -2.367 -22.381 -33.186 1.00 30.45 N ATOM 0 H ASN A 28 0.026 -21.487 -29.581 1.00 43.31 H new ATOM 0 HA ASN A 28 -0.152 -22.427 -32.205 1.00 53.35 H new ATOM 0 HB2 ASN A 28 -1.664 -20.811 -30.360 1.00 63.31 H new ATOM 0 HB3 ASN A 28 -1.619 -19.974 -31.899 1.00 63.31 H new ATOM 0 HD21 ASN A 28 -3.048 -23.016 -33.602 1.00 30.45 H new ATOM 0 HD22 ASN A 28 -1.526 -22.125 -33.703 1.00 30.45 H new ATOM 408 N GLN A 29 1.090 -19.376 -31.930 1.00 42.45 N ATOM 409 CA GLN A 29 1.844 -18.350 -32.642 1.00 75.03 C ATOM 410 C GLN A 29 3.240 -18.849 -32.998 1.00 60.03 C ATOM 411 O GLN A 29 3.710 -18.660 -34.120 1.00 2.33 O ATOM 412 CB GLN A 29 1.943 -17.080 -31.795 1.00 63.31 C ATOM 413 CG GLN A 29 0.854 -16.063 -32.093 1.00 41.34 C ATOM 414 CD GLN A 29 -0.540 -16.640 -31.947 1.00 20.13 C ATOM 415 OE1 GLN A 29 -0.755 -17.406 -30.883 1.00 53.11 O flip ATOM 416 NE2 GLN A 29 -1.414 -16.401 -32.780 1.00 50.42 N flip ATOM 0 H GLN A 29 0.909 -19.163 -30.949 1.00 42.45 H new ATOM 0 HA GLN A 29 1.314 -18.121 -33.566 1.00 75.03 H new ATOM 0 HB2 GLN A 29 1.896 -17.352 -30.741 1.00 63.31 H new ATOM 0 HB3 GLN A 29 2.916 -16.617 -31.961 1.00 63.31 H new ATOM 0 HG2 GLN A 29 0.963 -15.212 -31.420 1.00 41.34 H new ATOM 0 HG3 GLN A 29 0.982 -15.686 -33.108 1.00 41.34 H new ATOM 0 HE21 GLN A 29 -1.205 -15.807 -33.582 1.00 50.42 H new ATOM 0 HE22 GLN A 29 -2.347 -16.797 -32.668 1.00 50.42 H new ATOM 425 N ALA A 30 3.898 -19.487 -32.036 1.00 3.10 N ATOM 426 CA ALA A 30 5.240 -20.014 -32.249 1.00 23.53 C ATOM 427 C ALA A 30 5.238 -21.109 -33.310 1.00 71.22 C ATOM 428 O ALA A 30 6.260 -21.376 -33.943 1.00 54.51 O ATOM 429 CB ALA A 30 5.812 -20.545 -30.942 1.00 41.32 C ATOM 0 H ALA A 30 3.524 -19.651 -31.102 1.00 3.10 H new ATOM 0 HA ALA A 30 5.871 -19.200 -32.606 1.00 23.53 H new ATOM 0 HB1 ALA A 30 6.815 -20.936 -31.116 1.00 41.32 H new ATOM 0 HB2 ALA A 30 5.859 -19.738 -30.211 1.00 41.32 H new ATOM 0 HB3 ALA A 30 5.173 -21.342 -30.562 1.00 41.32 H new ATOM 435 N SER A 31 4.084 -21.741 -33.499 1.00 60.15 N ATOM 436 CA SER A 31 3.950 -22.811 -34.482 1.00 3.34 C ATOM 437 C SER A 31 3.992 -22.253 -35.901 1.00 60.01 C ATOM 438 O SER A 31 4.436 -22.926 -36.831 1.00 70.24 O ATOM 439 CB SER A 31 2.644 -23.575 -34.260 1.00 14.10 C ATOM 440 OG SER A 31 2.844 -24.693 -33.413 1.00 22.12 O ATOM 0 H SER A 31 3.228 -21.531 -32.985 1.00 60.15 H new ATOM 0 HA SER A 31 4.789 -23.495 -34.355 1.00 3.34 H new ATOM 0 HB2 SER A 31 1.901 -22.910 -33.820 1.00 14.10 H new ATOM 0 HB3 SER A 31 2.246 -23.908 -35.219 1.00 14.10 H new ATOM 0 HG SER A 31 2.920 -24.390 -32.484 1.00 22.12 H new ATOM 446 N ARG A 32 3.526 -21.018 -36.059 1.00 22.41 N ATOM 447 CA ARG A 32 3.509 -20.370 -37.364 1.00 54.54 C ATOM 448 C ARG A 32 4.894 -19.843 -37.729 1.00 32.33 C ATOM 449 O ARG A 32 5.317 -19.927 -38.882 1.00 73.21 O ATOM 450 CB ARG A 32 2.497 -19.222 -37.374 1.00 32.22 C ATOM 451 CG ARG A 32 2.572 -18.354 -38.619 1.00 2.21 C ATOM 452 CD ARG A 32 1.352 -17.455 -38.746 1.00 60.21 C ATOM 453 NE ARG A 32 1.548 -16.169 -38.082 1.00 34.44 N ATOM 454 CZ ARG A 32 0.550 -15.373 -37.714 1.00 20.01 C ATOM 455 NH1 ARG A 32 -0.706 -15.729 -37.944 1.00 52.13 N ATOM 456 NH2 ARG A 32 0.808 -14.218 -37.114 1.00 23.13 N ATOM 0 H ARG A 32 3.156 -20.447 -35.299 1.00 22.41 H new ATOM 0 HA ARG A 32 3.215 -21.113 -38.106 1.00 54.54 H new ATOM 0 HB2 ARG A 32 1.492 -19.635 -37.289 1.00 32.22 H new ATOM 0 HB3 ARG A 32 2.660 -18.597 -36.496 1.00 32.22 H new ATOM 0 HG2 ARG A 32 3.474 -17.743 -38.584 1.00 2.21 H new ATOM 0 HG3 ARG A 32 2.651 -18.988 -39.502 1.00 2.21 H new ATOM 0 HD2 ARG A 32 1.133 -17.289 -39.801 1.00 60.21 H new ATOM 0 HD3 ARG A 32 0.486 -17.957 -38.315 1.00 60.21 H new ATOM 0 HE ARG A 32 2.503 -15.866 -37.890 1.00 34.44 H new ATOM 0 HH11 ARG A 32 -0.908 -16.616 -38.405 1.00 52.13 H new ATOM 0 HH12 ARG A 32 -1.470 -15.116 -37.660 1.00 52.13 H new ATOM 0 HH21 ARG A 32 1.773 -13.941 -36.935 1.00 23.13 H new ATOM 0 HH22 ARG A 32 0.041 -13.607 -36.832 1.00 23.13 H new ATOM 470 N ILE A 33 5.594 -19.301 -36.738 1.00 42.13 N ATOM 471 CA ILE A 33 6.931 -18.762 -36.955 1.00 1.12 C ATOM 472 C ILE A 33 7.933 -19.875 -37.243 1.00 34.01 C ATOM 473 O ILE A 33 8.950 -19.654 -37.898 1.00 2.11 O ATOM 474 CB ILE A 33 7.416 -17.953 -35.737 1.00 51.02 C ATOM 475 CG1 ILE A 33 6.387 -16.883 -35.366 1.00 21.02 C ATOM 476 CG2 ILE A 33 8.768 -17.318 -36.027 1.00 55.24 C ATOM 477 CD1 ILE A 33 6.726 -16.133 -34.097 1.00 23.34 C ATOM 0 H ILE A 33 5.258 -19.224 -35.778 1.00 42.13 H new ATOM 0 HA ILE A 33 6.868 -18.101 -37.819 1.00 1.12 H new ATOM 0 HB ILE A 33 7.529 -18.631 -34.891 1.00 51.02 H new ATOM 0 HG12 ILE A 33 6.302 -16.171 -36.187 1.00 21.02 H new ATOM 0 HG13 ILE A 33 5.411 -17.354 -35.250 1.00 21.02 H new ATOM 0 HG21 ILE A 33 9.097 -16.750 -35.157 1.00 55.24 H new ATOM 0 HG22 ILE A 33 9.497 -18.098 -36.248 1.00 55.24 H new ATOM 0 HG23 ILE A 33 8.680 -16.651 -36.884 1.00 55.24 H new ATOM 0 HD11 ILE A 33 5.954 -15.391 -33.896 1.00 23.34 H new ATOM 0 HD12 ILE A 33 6.782 -16.834 -33.264 1.00 23.34 H new ATOM 0 HD13 ILE A 33 7.687 -15.633 -34.216 1.00 23.34 H new ATOM 489 N ASN A 34 7.635 -21.073 -36.750 1.00 65.11 N ATOM 490 CA ASN A 34 8.510 -22.222 -36.956 1.00 35.32 C ATOM 491 C ASN A 34 8.495 -22.662 -38.417 1.00 23.14 C ATOM 492 O ASN A 34 9.542 -22.749 -39.060 1.00 15.54 O ATOM 493 CB ASN A 34 8.079 -23.384 -36.058 1.00 1.24 C ATOM 494 CG ASN A 34 9.150 -23.767 -35.055 1.00 64.10 C ATOM 495 OD1 ASN A 34 9.718 -24.857 -35.123 1.00 23.31 O ATOM 496 ND2 ASN A 34 9.431 -22.870 -34.117 1.00 43.34 N ATOM 0 H ASN A 34 6.796 -21.273 -36.206 1.00 65.11 H new ATOM 0 HA ASN A 34 9.526 -21.926 -36.694 1.00 35.32 H new ATOM 0 HB2 ASN A 34 7.168 -23.110 -35.526 1.00 1.24 H new ATOM 0 HB3 ASN A 34 7.839 -24.248 -36.677 1.00 1.24 H new ATOM 0 HD21 ASN A 34 10.143 -23.072 -33.415 1.00 43.34 H new ATOM 0 HD22 ASN A 34 8.935 -21.979 -34.099 1.00 43.34 H new ATOM 503 N ARG A 35 7.303 -22.938 -38.934 1.00 73.21 N ATOM 504 CA ARG A 35 7.152 -23.369 -40.319 1.00 31.54 C ATOM 505 C ARG A 35 7.648 -22.294 -41.280 1.00 45.23 C ATOM 506 O ARG A 35 8.062 -22.591 -42.401 1.00 44.42 O ATOM 507 CB ARG A 35 5.688 -23.698 -40.616 1.00 72.21 C ATOM 508 CG ARG A 35 4.755 -22.506 -40.475 1.00 62.25 C ATOM 509 CD ARG A 35 3.356 -22.831 -40.975 1.00 63.43 C ATOM 510 NE ARG A 35 2.602 -23.628 -40.011 1.00 61.14 N ATOM 511 CZ ARG A 35 1.455 -24.234 -40.296 1.00 52.04 C ATOM 512 NH1 ARG A 35 0.933 -24.135 -41.511 1.00 53.41 N ATOM 513 NH2 ARG A 35 0.828 -24.941 -39.365 1.00 74.54 N ATOM 0 H ARG A 35 6.427 -22.871 -38.415 1.00 73.21 H new ATOM 0 HA ARG A 35 7.755 -24.266 -40.462 1.00 31.54 H new ATOM 0 HB2 ARG A 35 5.611 -24.091 -41.630 1.00 72.21 H new ATOM 0 HB3 ARG A 35 5.358 -24.489 -39.942 1.00 72.21 H new ATOM 0 HG2 ARG A 35 4.707 -22.202 -39.429 1.00 62.25 H new ATOM 0 HG3 ARG A 35 5.155 -21.661 -41.035 1.00 62.25 H new ATOM 0 HD2 ARG A 35 2.819 -21.904 -41.178 1.00 63.43 H new ATOM 0 HD3 ARG A 35 3.425 -23.373 -41.918 1.00 63.43 H new ATOM 0 HE ARG A 35 2.977 -23.725 -39.067 1.00 61.14 H new ATOM 0 HH11 ARG A 35 1.412 -23.592 -42.229 1.00 53.41 H new ATOM 0 HH12 ARG A 35 0.052 -24.601 -41.727 1.00 53.41 H new ATOM 0 HH21 ARG A 35 1.227 -25.020 -38.429 1.00 74.54 H new ATOM 0 HH22 ARG A 35 -0.053 -25.406 -39.585 1.00 74.54 H new ATOM 527 N LYS A 36 7.604 -21.043 -40.835 1.00 13.14 N ATOM 528 CA LYS A 36 8.049 -19.922 -41.654 1.00 2.12 C ATOM 529 C LYS A 36 9.564 -19.946 -41.832 1.00 31.31 C ATOM 530 O LYS A 36 10.087 -19.503 -42.855 1.00 14.34 O ATOM 531 CB LYS A 36 7.621 -18.597 -41.018 1.00 60.33 C ATOM 532 CG LYS A 36 6.691 -17.775 -41.893 1.00 74.45 C ATOM 533 CD LYS A 36 6.137 -16.575 -41.145 1.00 11.40 C ATOM 534 CE LYS A 36 5.356 -15.653 -42.069 1.00 71.24 C ATOM 535 NZ LYS A 36 3.980 -16.162 -42.327 1.00 43.01 N ATOM 0 H LYS A 36 7.264 -20.780 -39.910 1.00 13.14 H new ATOM 0 HA LYS A 36 7.584 -20.014 -42.635 1.00 2.12 H new ATOM 0 HB2 LYS A 36 7.126 -18.802 -40.069 1.00 60.33 H new ATOM 0 HB3 LYS A 36 8.510 -18.008 -40.793 1.00 60.33 H new ATOM 0 HG2 LYS A 36 7.228 -17.436 -42.779 1.00 74.45 H new ATOM 0 HG3 LYS A 36 5.868 -18.401 -42.239 1.00 74.45 H new ATOM 0 HD2 LYS A 36 5.489 -16.916 -40.337 1.00 11.40 H new ATOM 0 HD3 LYS A 36 6.956 -16.022 -40.685 1.00 11.40 H new ATOM 0 HE2 LYS A 36 5.298 -14.659 -41.626 1.00 71.24 H new ATOM 0 HE3 LYS A 36 5.888 -15.550 -43.015 1.00 71.24 H new ATOM 0 HZ1 LYS A 36 3.480 -15.506 -42.961 1.00 43.01 H new ATOM 0 HZ2 LYS A 36 4.035 -17.100 -42.773 1.00 43.01 H new ATOM 0 HZ3 LYS A 36 3.463 -16.236 -41.428 1.00 43.01 H new ATOM 549 N LYS A 37 10.264 -20.469 -40.831 1.00 4.41 N ATOM 550 CA LYS A 37 11.719 -20.554 -40.877 1.00 43.03 C ATOM 551 C LYS A 37 12.169 -21.686 -41.795 1.00 72.32 C ATOM 552 O LYS A 37 12.964 -21.478 -42.712 1.00 0.01 O ATOM 553 CB LYS A 37 12.283 -20.769 -39.471 1.00 2.10 C ATOM 554 CG LYS A 37 13.801 -20.761 -39.417 1.00 21.14 C ATOM 555 CD LYS A 37 14.314 -21.295 -38.090 1.00 23.41 C ATOM 556 CE LYS A 37 15.354 -22.387 -38.293 1.00 51.23 C ATOM 557 NZ LYS A 37 14.797 -23.551 -39.036 1.00 24.51 N ATOM 0 H LYS A 37 9.847 -20.841 -39.978 1.00 4.41 H new ATOM 0 HA LYS A 37 12.100 -19.613 -41.275 1.00 43.03 H new ATOM 0 HB2 LYS A 37 11.900 -19.990 -38.812 1.00 2.10 H new ATOM 0 HB3 LYS A 37 11.919 -21.721 -39.084 1.00 2.10 H new ATOM 0 HG2 LYS A 37 14.198 -21.366 -40.232 1.00 21.14 H new ATOM 0 HG3 LYS A 37 14.166 -19.745 -39.567 1.00 21.14 H new ATOM 0 HD2 LYS A 37 14.749 -20.480 -37.512 1.00 23.41 H new ATOM 0 HD3 LYS A 37 13.480 -21.689 -37.508 1.00 23.41 H new ATOM 0 HE2 LYS A 37 16.205 -21.981 -38.839 1.00 51.23 H new ATOM 0 HE3 LYS A 37 15.726 -22.719 -37.324 1.00 51.23 H new ATOM 0 HZ1 LYS A 37 15.372 -24.395 -38.840 1.00 24.51 H new ATOM 0 HZ2 LYS A 37 13.817 -23.721 -38.731 1.00 24.51 H new ATOM 0 HZ3 LYS A 37 14.812 -23.351 -40.056 1.00 24.51 H new ATOM 571 N LYS A 38 11.654 -22.885 -41.544 1.00 71.12 N ATOM 572 CA LYS A 38 12.000 -24.051 -42.349 1.00 54.32 C ATOM 573 C LYS A 38 11.229 -24.050 -43.666 1.00 24.42 C ATOM 574 O LYS A 38 11.388 -24.952 -44.490 1.00 5.42 O ATOM 575 CB LYS A 38 11.705 -25.337 -41.574 1.00 41.01 C ATOM 576 CG LYS A 38 10.248 -25.485 -41.172 1.00 51.12 C ATOM 577 CD LYS A 38 10.018 -26.752 -40.366 1.00 74.33 C ATOM 578 CE LYS A 38 10.206 -27.997 -41.220 1.00 33.35 C ATOM 579 NZ LYS A 38 11.440 -28.743 -40.848 1.00 33.33 N ATOM 0 H LYS A 38 10.995 -23.075 -40.789 1.00 71.12 H new ATOM 0 HA LYS A 38 13.066 -24.005 -42.572 1.00 54.32 H new ATOM 0 HB2 LYS A 38 11.993 -26.193 -42.184 1.00 41.01 H new ATOM 0 HB3 LYS A 38 12.325 -25.361 -40.678 1.00 41.01 H new ATOM 0 HG2 LYS A 38 9.942 -24.619 -40.585 1.00 51.12 H new ATOM 0 HG3 LYS A 38 9.623 -25.502 -42.065 1.00 51.12 H new ATOM 0 HD2 LYS A 38 10.709 -26.779 -39.524 1.00 74.33 H new ATOM 0 HD3 LYS A 38 9.010 -26.743 -39.951 1.00 74.33 H new ATOM 0 HE2 LYS A 38 9.340 -28.649 -41.108 1.00 33.35 H new ATOM 0 HE3 LYS A 38 10.256 -27.712 -42.271 1.00 33.35 H new ATOM 0 HZ1 LYS A 38 11.533 -29.584 -41.452 1.00 33.33 H new ATOM 0 HZ2 LYS A 38 12.269 -28.129 -40.979 1.00 33.33 H new ATOM 0 HZ3 LYS A 38 11.381 -29.037 -39.852 1.00 33.33 H new ATOM 593 N HIS A 39 10.395 -23.033 -43.858 1.00 63.42 N ATOM 594 CA HIS A 39 9.602 -22.915 -45.076 1.00 70.24 C ATOM 595 C HIS A 39 8.960 -21.535 -45.175 1.00 11.32 C ATOM 596 O HIS A 39 8.154 -21.277 -46.070 1.00 0.14 O ATOM 597 CB HIS A 39 8.522 -23.997 -45.114 1.00 12.33 C ATOM 598 CG HIS A 39 8.279 -24.553 -46.483 1.00 35.33 C ATOM 599 ND1 HIS A 39 8.573 -25.855 -46.829 1.00 44.02 N ATOM 600 CD2 HIS A 39 7.763 -23.977 -47.594 1.00 25.21 C ATOM 601 CE1 HIS A 39 8.252 -26.055 -48.095 1.00 11.02 C ATOM 602 NE2 HIS A 39 7.758 -24.931 -48.582 1.00 32.02 N ATOM 0 H HIS A 39 10.251 -22.279 -43.186 1.00 63.42 H new ATOM 0 HA HIS A 39 10.269 -23.048 -45.928 1.00 70.24 H new ATOM 0 HB2 HIS A 39 8.810 -24.809 -44.447 1.00 12.33 H new ATOM 0 HB3 HIS A 39 7.590 -23.583 -44.729 1.00 12.33 H new ATOM 0 HD2 HIS A 39 7.419 -22.957 -47.686 1.00 25.21 H new ATOM 0 HE1 HIS A 39 8.373 -26.980 -48.639 1.00 11.02 H new ATOM 0 HE2 HIS A 39 7.427 -24.794 -49.537 1.00 32.02 H new