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 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= -0.24 X(o=-0.24,f=-0.051) USER MOD Single : A 29 GLN :FLIP amide:sc= -0.13 F(o=-1.4,f=-0.13) 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 -2.528 -12.123 -18.589 1.00 24.55 N ATOM 171 CA VAL A 13 -1.445 -12.957 -18.079 1.00 51.21 C ATOM 172 C VAL A 13 -1.921 -13.831 -16.925 1.00 33.42 C ATOM 173 O VAL A 13 -1.393 -14.919 -16.698 1.00 61.41 O ATOM 174 CB VAL A 13 -0.255 -12.102 -17.604 1.00 61.22 C ATOM 175 CG1 VAL A 13 0.952 -12.981 -17.314 1.00 60.54 C ATOM 176 CG2 VAL A 13 0.085 -11.041 -18.639 1.00 52.53 C ATOM 0 HA VAL A 13 -1.121 -13.593 -18.903 1.00 51.21 H new ATOM 0 HB VAL A 13 -0.538 -11.598 -16.680 1.00 61.22 H new ATOM 0 HG11 VAL A 13 1.783 -12.360 -16.980 1.00 60.54 H new ATOM 0 HG12 VAL A 13 0.700 -13.700 -16.534 1.00 60.54 H new ATOM 0 HG13 VAL A 13 1.240 -13.515 -18.220 1.00 60.54 H new ATOM 0 HG21 VAL A 13 0.928 -10.446 -18.287 1.00 52.53 H new ATOM 0 HG22 VAL A 13 0.349 -11.523 -19.581 1.00 52.53 H new ATOM 0 HG23 VAL A 13 -0.778 -10.393 -18.792 1.00 52.53 H new ATOM 186 N ALA A 14 -2.924 -13.348 -16.198 1.00 64.31 N ATOM 187 CA ALA A 14 -3.473 -14.087 -15.068 1.00 74.23 C ATOM 188 C ALA A 14 -4.122 -15.389 -15.527 1.00 1.11 C ATOM 189 O ALA A 14 -3.751 -16.472 -15.074 1.00 0.14 O ATOM 190 CB ALA A 14 -4.481 -13.230 -14.317 1.00 2.42 C ATOM 0 H ALA A 14 -3.372 -12.448 -16.372 1.00 64.31 H new ATOM 0 HA ALA A 14 -2.652 -14.337 -14.396 1.00 74.23 H new ATOM 0 HB1 ALA A 14 -4.883 -13.794 -13.476 1.00 2.42 H new ATOM 0 HB2 ALA A 14 -3.990 -12.329 -13.948 1.00 2.42 H new ATOM 0 HB3 ALA A 14 -5.293 -12.951 -14.988 1.00 2.42 H new ATOM 196 N TYR A 15 -5.092 -15.276 -16.427 1.00 41.13 N ATOM 197 CA TYR A 15 -5.794 -16.444 -16.945 1.00 32.22 C ATOM 198 C TYR A 15 -4.845 -17.349 -17.725 1.00 54.11 C ATOM 199 O TYR A 15 -5.079 -18.551 -17.850 1.00 23.22 O ATOM 200 CB TYR A 15 -6.956 -16.011 -17.841 1.00 32.55 C ATOM 201 CG TYR A 15 -7.978 -17.101 -18.076 1.00 22.03 C ATOM 202 CD1 TYR A 15 -8.540 -17.795 -17.011 1.00 0.31 C ATOM 203 CD2 TYR A 15 -8.380 -17.438 -19.362 1.00 52.32 C ATOM 204 CE1 TYR A 15 -9.473 -18.791 -17.221 1.00 32.42 C ATOM 205 CE2 TYR A 15 -9.314 -18.432 -19.581 1.00 42.14 C ATOM 206 CZ TYR A 15 -9.857 -19.106 -18.508 1.00 13.03 C ATOM 207 OH TYR A 15 -10.787 -20.098 -18.722 1.00 45.00 O ATOM 0 H TYR A 15 -5.410 -14.387 -16.813 1.00 41.13 H new ATOM 0 HA TYR A 15 -6.187 -17.005 -16.097 1.00 32.22 H new ATOM 0 HB2 TYR A 15 -7.451 -15.151 -17.389 1.00 32.55 H new ATOM 0 HB3 TYR A 15 -6.560 -15.682 -18.802 1.00 32.55 H new ATOM 0 HD1 TYR A 15 -8.242 -17.551 -16.002 1.00 0.31 H new ATOM 0 HD2 TYR A 15 -7.955 -16.914 -20.205 1.00 52.32 H new ATOM 0 HE1 TYR A 15 -9.900 -19.321 -16.382 1.00 32.42 H new ATOM 0 HE2 TYR A 15 -9.617 -18.680 -20.588 1.00 42.14 H new ATOM 0 HH TYR A 15 -10.947 -20.194 -19.684 1.00 45.00 H new ATOM 217 N TRP A 16 -3.775 -16.762 -18.248 1.00 10.34 N ATOM 218 CA TRP A 16 -2.789 -17.514 -19.016 1.00 13.23 C ATOM 219 C TRP A 16 -1.875 -18.312 -18.094 1.00 23.54 C ATOM 220 O TRP A 16 -1.794 -19.537 -18.192 1.00 3.01 O ATOM 221 CB TRP A 16 -1.958 -16.567 -19.884 1.00 35.34 C ATOM 222 CG TRP A 16 -1.141 -17.276 -20.920 1.00 65.14 C ATOM 223 CD1 TRP A 16 -0.206 -18.248 -20.703 1.00 71.24 C ATOM 224 CD2 TRP A 16 -1.183 -17.066 -22.336 1.00 61.30 C ATOM 225 NE1 TRP A 16 0.335 -18.655 -21.899 1.00 60.30 N ATOM 226 CE2 TRP A 16 -0.248 -17.946 -22.916 1.00 20.23 C ATOM 227 CE3 TRP A 16 -1.921 -16.223 -23.170 1.00 42.45 C ATOM 228 CZ2 TRP A 16 -0.033 -18.003 -24.290 1.00 61.41 C ATOM 229 CZ3 TRP A 16 -1.706 -16.280 -24.534 1.00 61.43 C ATOM 230 CH2 TRP A 16 -0.769 -17.166 -25.083 1.00 51.04 C ATOM 0 H TRP A 16 -3.568 -15.768 -18.154 1.00 10.34 H new ATOM 0 HA TRP A 16 -3.323 -18.212 -19.661 1.00 13.23 H new ATOM 0 HB2 TRP A 16 -2.624 -15.860 -20.378 1.00 35.34 H new ATOM 0 HB3 TRP A 16 -1.295 -15.986 -19.243 1.00 35.34 H new ATOM 0 HD1 TRP A 16 0.068 -18.639 -19.734 1.00 71.24 H new ATOM 0 HE1 TRP A 16 1.054 -19.369 -22.011 1.00 60.30 H new ATOM 0 HE3 TRP A 16 -2.647 -15.539 -22.756 1.00 42.45 H new ATOM 0 HZ2 TRP A 16 0.689 -18.684 -24.715 1.00 61.41 H new ATOM 0 HZ3 TRP A 16 -2.269 -15.631 -25.188 1.00 61.43 H new ATOM 0 HH2 TRP A 16 -0.625 -17.188 -26.153 1.00 51.04 H new ATOM 241 N VAL A 17 -1.187 -17.612 -17.197 1.00 52.11 N ATOM 242 CA VAL A 17 -0.279 -18.257 -16.256 1.00 50.31 C ATOM 243 C VAL A 17 -0.999 -19.326 -15.443 1.00 21.42 C ATOM 244 O VAL A 17 -0.571 -20.479 -15.397 1.00 73.11 O ATOM 245 CB VAL A 17 0.351 -17.233 -15.293 1.00 43.14 C ATOM 246 CG1 VAL A 17 1.245 -17.932 -14.280 1.00 73.12 C ATOM 247 CG2 VAL A 17 1.132 -16.183 -16.069 1.00 53.34 C ATOM 0 H VAL A 17 -1.241 -16.598 -17.102 1.00 52.11 H new ATOM 0 HA VAL A 17 0.510 -18.723 -16.846 1.00 50.31 H new ATOM 0 HB VAL A 17 -0.450 -16.731 -14.750 1.00 43.14 H new ATOM 0 HG11 VAL A 17 1.681 -17.193 -13.608 1.00 73.12 H new ATOM 0 HG12 VAL A 17 0.654 -18.643 -13.703 1.00 73.12 H new ATOM 0 HG13 VAL A 17 2.041 -18.462 -14.802 1.00 73.12 H new ATOM 0 HG21 VAL A 17 1.570 -15.468 -15.373 1.00 53.34 H new ATOM 0 HG22 VAL A 17 1.925 -16.667 -16.639 1.00 53.34 H new ATOM 0 HG23 VAL A 17 0.461 -15.661 -16.751 1.00 53.34 H new ATOM 257 N GLY A 18 -2.096 -18.936 -14.801 1.00 73.13 N ATOM 258 CA GLY A 18 -2.859 -19.874 -13.998 1.00 10.30 C ATOM 259 C GLY A 18 -3.318 -21.079 -14.794 1.00 30.43 C ATOM 260 O GLY A 18 -3.463 -22.174 -14.249 1.00 15.11 O ATOM 0 H GLY A 18 -2.470 -17.987 -14.823 1.00 73.13 H new ATOM 0 HA2 GLY A 18 -2.250 -20.208 -13.158 1.00 10.30 H new ATOM 0 HA3 GLY A 18 -3.728 -19.366 -13.580 1.00 10.30 H new ATOM 264 N LYS A 19 -3.549 -20.880 -16.087 1.00 2.11 N ATOM 265 CA LYS A 19 -3.995 -21.959 -16.960 1.00 42.24 C ATOM 266 C LYS A 19 -2.836 -22.884 -17.317 1.00 30.52 C ATOM 267 O LYS A 19 -2.978 -24.107 -17.301 1.00 54.33 O ATOM 268 CB LYS A 19 -4.615 -21.386 -18.237 1.00 31.02 C ATOM 269 CG LYS A 19 -4.987 -22.445 -19.261 1.00 4.34 C ATOM 270 CD LYS A 19 -6.158 -22.001 -20.121 1.00 61.41 C ATOM 271 CE LYS A 19 -7.186 -23.111 -20.278 1.00 21.43 C ATOM 272 NZ LYS A 19 -7.807 -23.106 -21.631 1.00 45.34 N ATOM 0 H LYS A 19 -3.435 -19.980 -16.554 1.00 2.11 H new ATOM 0 HA LYS A 19 -4.748 -22.538 -16.425 1.00 42.24 H new ATOM 0 HB2 LYS A 19 -5.507 -20.817 -17.974 1.00 31.02 H new ATOM 0 HB3 LYS A 19 -3.913 -20.686 -18.689 1.00 31.02 H new ATOM 0 HG2 LYS A 19 -4.127 -22.656 -19.897 1.00 4.34 H new ATOM 0 HG3 LYS A 19 -5.241 -23.374 -18.750 1.00 4.34 H new ATOM 0 HD2 LYS A 19 -6.630 -21.127 -19.672 1.00 61.41 H new ATOM 0 HD3 LYS A 19 -5.795 -21.698 -21.103 1.00 61.41 H new ATOM 0 HE2 LYS A 19 -6.709 -24.075 -20.101 1.00 21.43 H new ATOM 0 HE3 LYS A 19 -7.963 -22.996 -19.522 1.00 21.43 H new ATOM 0 HZ1 LYS A 19 -8.501 -23.877 -21.697 1.00 45.34 H new ATOM 0 HZ2 LYS A 19 -8.284 -22.196 -21.791 1.00 45.34 H new ATOM 0 HZ3 LYS A 19 -7.070 -23.241 -22.352 1.00 45.34 H new ATOM 286 N ALA A 20 -1.689 -22.294 -17.636 1.00 53.43 N ATOM 287 CA ALA A 20 -0.505 -23.066 -17.993 1.00 14.42 C ATOM 288 C ALA A 20 0.070 -23.782 -16.776 1.00 35.51 C ATOM 289 O ALA A 20 0.652 -24.861 -16.896 1.00 5.13 O ATOM 290 CB ALA A 20 0.545 -22.161 -18.620 1.00 61.43 C ATOM 0 H ALA A 20 -1.554 -21.283 -17.655 1.00 53.43 H new ATOM 0 HA ALA A 20 -0.799 -23.822 -18.721 1.00 14.42 H new ATOM 0 HB1 ALA A 20 1.424 -22.750 -18.882 1.00 61.43 H new ATOM 0 HB2 ALA A 20 0.137 -21.699 -19.519 1.00 61.43 H new ATOM 0 HB3 ALA A 20 0.827 -21.385 -17.909 1.00 61.43 H new ATOM 296 N LEU A 21 -0.097 -23.177 -15.605 1.00 73.22 N ATOM 297 CA LEU A 21 0.406 -23.758 -14.365 1.00 40.21 C ATOM 298 C LEU A 21 -0.144 -25.166 -14.161 1.00 5.12 C ATOM 299 O LEU A 21 0.463 -25.986 -13.473 1.00 33.12 O ATOM 300 CB LEU A 21 0.030 -22.873 -13.175 1.00 75.42 C ATOM 301 CG LEU A 21 0.994 -21.730 -12.857 1.00 21.54 C ATOM 302 CD1 LEU A 21 0.463 -20.889 -11.707 1.00 10.51 C ATOM 303 CD2 LEU A 21 2.376 -22.275 -12.527 1.00 62.30 C ATOM 0 H LEU A 21 -0.577 -22.284 -15.488 1.00 73.22 H new ATOM 0 HA LEU A 21 1.492 -23.819 -14.435 1.00 40.21 H new ATOM 0 HB2 LEU A 21 -0.956 -22.448 -13.361 1.00 75.42 H new ATOM 0 HB3 LEU A 21 -0.057 -23.505 -12.291 1.00 75.42 H new ATOM 0 HG LEU A 21 1.077 -21.094 -13.738 1.00 21.54 H new ATOM 0 HD11 LEU A 21 1.162 -20.080 -11.495 1.00 10.51 H new ATOM 0 HD12 LEU A 21 -0.505 -20.469 -11.980 1.00 10.51 H new ATOM 0 HD13 LEU A 21 0.351 -21.514 -10.821 1.00 10.51 H new ATOM 0 HD21 LEU A 21 3.049 -21.448 -12.303 1.00 62.30 H new ATOM 0 HD22 LEU A 21 2.310 -22.934 -11.661 1.00 62.30 H new ATOM 0 HD23 LEU A 21 2.760 -22.835 -13.380 1.00 62.30 H new ATOM 355 N SER A 25 0.901 -27.462 -21.737 1.00 33.13 N ATOM 356 CA SER A 25 0.626 -27.823 -23.123 1.00 11.14 C ATOM 357 C SER A 25 -0.012 -26.657 -23.871 1.00 44.45 C ATOM 358 O SER A 25 0.290 -26.416 -25.041 1.00 20.04 O ATOM 359 CB SER A 25 -0.293 -29.045 -23.181 1.00 50.30 C ATOM 360 OG SER A 25 -0.066 -29.797 -24.360 1.00 32.50 O ATOM 0 HA SER A 25 1.573 -28.066 -23.604 1.00 11.14 H new ATOM 0 HB2 SER A 25 -0.124 -29.673 -22.307 1.00 50.30 H new ATOM 0 HB3 SER A 25 -1.334 -28.723 -23.146 1.00 50.30 H new ATOM 0 HG SER A 25 -0.664 -30.573 -24.373 1.00 32.50 H new ATOM 366 N ASP A 26 -0.895 -25.936 -23.189 1.00 44.22 N ATOM 367 CA ASP A 26 -1.575 -24.793 -23.788 1.00 71.41 C ATOM 368 C ASP A 26 -0.568 -23.775 -24.313 1.00 1.35 C ATOM 369 O ASP A 26 -0.773 -23.168 -25.364 1.00 0.11 O ATOM 370 CB ASP A 26 -2.503 -24.133 -22.767 1.00 40.14 C ATOM 371 CG ASP A 26 -3.411 -25.132 -22.078 1.00 71.55 C ATOM 372 OD1 ASP A 26 -3.574 -26.250 -22.611 1.00 31.25 O ATOM 373 OD2 ASP A 26 -3.960 -24.797 -21.008 1.00 5.33 O ATOM 0 H ASP A 26 -1.157 -26.123 -22.221 1.00 44.22 H new ATOM 0 HA ASP A 26 -2.169 -25.154 -24.627 1.00 71.41 H new ATOM 0 HB2 ASP A 26 -1.904 -23.614 -22.018 1.00 40.14 H new ATOM 0 HB3 ASP A 26 -3.111 -23.379 -23.267 1.00 40.14 H new ATOM 378 N VAL A 27 0.521 -23.591 -23.572 1.00 73.11 N ATOM 379 CA VAL A 27 1.560 -22.646 -23.962 1.00 41.11 C ATOM 380 C VAL A 27 2.276 -23.107 -25.227 1.00 32.03 C ATOM 381 O VAL A 27 2.717 -22.291 -26.035 1.00 32.11 O ATOM 382 CB VAL A 27 2.597 -22.457 -22.839 1.00 13.43 C ATOM 383 CG1 VAL A 27 3.568 -21.340 -23.191 1.00 30.22 C ATOM 384 CG2 VAL A 27 1.902 -22.172 -21.516 1.00 30.54 C ATOM 0 H VAL A 27 0.706 -24.084 -22.699 1.00 73.11 H new ATOM 0 HA VAL A 27 1.065 -21.694 -24.154 1.00 41.11 H new ATOM 0 HB VAL A 27 3.166 -23.381 -22.734 1.00 13.43 H new ATOM 0 HG11 VAL A 27 4.293 -21.221 -22.386 1.00 30.22 H new ATOM 0 HG12 VAL A 27 4.089 -21.589 -24.115 1.00 30.22 H new ATOM 0 HG13 VAL A 27 3.018 -20.408 -23.324 1.00 30.22 H new ATOM 0 HG21 VAL A 27 2.649 -22.041 -20.733 1.00 30.54 H new ATOM 0 HG22 VAL A 27 1.307 -21.263 -21.606 1.00 30.54 H new ATOM 0 HG23 VAL A 27 1.251 -23.008 -21.260 1.00 30.54 H new ATOM 394 N ASN A 28 2.387 -24.421 -25.391 1.00 71.24 N ATOM 395 CA ASN A 28 3.049 -24.992 -26.559 1.00 5.14 C ATOM 396 C ASN A 28 2.372 -24.535 -27.847 1.00 13.43 C ATOM 397 O ASN A 28 3.036 -24.105 -28.789 1.00 54.53 O ATOM 398 CB ASN A 28 3.041 -26.520 -26.479 1.00 43.23 C ATOM 399 CG ASN A 28 4.440 -27.103 -26.412 1.00 54.24 C ATOM 400 OD1 ASN A 28 4.713 -27.998 -25.613 1.00 62.42 O ATOM 401 ND2 ASN A 28 5.333 -26.596 -27.254 1.00 52.41 N ATOM 0 H ASN A 28 2.028 -25.110 -24.731 1.00 71.24 H new ATOM 0 HA ASN A 28 4.081 -24.641 -26.569 1.00 5.14 H new ATOM 0 HB2 ASN A 28 2.478 -26.832 -25.600 1.00 43.23 H new ATOM 0 HB3 ASN A 28 2.523 -26.924 -27.349 1.00 43.23 H new ATOM 0 HD21 ASN A 28 6.290 -26.948 -27.255 1.00 52.41 H new ATOM 0 HD22 ASN A 28 5.062 -25.854 -27.899 1.00 52.41 H new ATOM 408 N GLN A 29 1.046 -24.631 -27.878 1.00 4.32 N ATOM 409 CA GLN A 29 0.279 -24.227 -29.050 1.00 41.02 C ATOM 410 C GLN A 29 0.324 -22.714 -29.236 1.00 3.13 C ATOM 411 O GLN A 29 0.524 -22.221 -30.345 1.00 51.43 O ATOM 412 CB GLN A 29 -1.172 -24.694 -28.922 1.00 2.13 C ATOM 413 CG GLN A 29 -1.424 -26.068 -29.522 1.00 13.43 C ATOM 414 CD GLN A 29 -0.532 -27.138 -28.925 1.00 61.00 C ATOM 415 OE1 GLN A 29 -0.398 -27.129 -27.604 1.00 73.15 O flip ATOM 416 NE2 GLN A 29 0.032 -27.964 -29.643 1.00 34.11 N flip ATOM 0 H GLN A 29 0.482 -24.985 -27.105 1.00 4.32 H new ATOM 0 HA GLN A 29 0.728 -24.695 -29.926 1.00 41.02 H new ATOM 0 HB2 GLN A 29 -1.448 -24.711 -27.868 1.00 2.13 H new ATOM 0 HB3 GLN A 29 -1.823 -23.969 -29.410 1.00 2.13 H new ATOM 0 HG2 GLN A 29 -2.467 -26.342 -29.367 1.00 13.43 H new ATOM 0 HG3 GLN A 29 -1.262 -26.025 -30.599 1.00 13.43 H new ATOM 0 HE21 GLN A 29 -0.099 -27.935 -30.654 1.00 34.11 H new ATOM 0 HE22 GLN A 29 0.630 -28.678 -29.227 1.00 34.11 H new ATOM 425 N ALA A 30 0.137 -21.983 -28.142 1.00 2.32 N ATOM 426 CA ALA A 30 0.158 -20.526 -28.184 1.00 3.21 C ATOM 427 C ALA A 30 1.537 -20.008 -28.579 1.00 1.13 C ATOM 428 O ALA A 30 1.672 -18.889 -29.073 1.00 2.31 O ATOM 429 CB ALA A 30 -0.257 -19.953 -26.837 1.00 10.11 C ATOM 0 H ALA A 30 -0.031 -22.376 -27.216 1.00 2.32 H new ATOM 0 HA ALA A 30 -0.555 -20.199 -28.941 1.00 3.21 H new ATOM 0 HB1 ALA A 30 -0.237 -18.864 -26.883 1.00 10.11 H new ATOM 0 HB2 ALA A 30 -1.266 -20.287 -26.595 1.00 10.11 H new ATOM 0 HB3 ALA A 30 0.434 -20.297 -26.067 1.00 10.11 H new ATOM 435 N SER A 31 2.559 -20.829 -28.357 1.00 35.12 N ATOM 436 CA SER A 31 3.928 -20.452 -28.685 1.00 41.35 C ATOM 437 C SER A 31 4.145 -20.456 -30.196 1.00 24.24 C ATOM 438 O SER A 31 4.968 -19.704 -30.718 1.00 3.14 O ATOM 439 CB SER A 31 4.918 -21.406 -28.014 1.00 13.44 C ATOM 440 OG SER A 31 6.256 -21.022 -28.279 1.00 71.41 O ATOM 0 H SER A 31 2.464 -21.760 -27.951 1.00 35.12 H new ATOM 0 HA SER A 31 4.099 -19.442 -28.313 1.00 41.35 H new ATOM 0 HB2 SER A 31 4.746 -21.416 -26.938 1.00 13.44 H new ATOM 0 HB3 SER A 31 4.750 -22.421 -28.373 1.00 13.44 H new ATOM 0 HG SER A 31 6.869 -21.647 -27.838 1.00 71.41 H new ATOM 446 N ARG A 32 3.401 -21.310 -30.891 1.00 42.45 N ATOM 447 CA ARG A 32 3.512 -21.414 -32.341 1.00 44.04 C ATOM 448 C ARG A 32 2.759 -20.278 -33.028 1.00 30.34 C ATOM 449 O ARG A 32 3.228 -19.720 -34.020 1.00 1.54 O ATOM 450 CB ARG A 32 2.971 -22.762 -32.820 1.00 34.20 C ATOM 451 CG ARG A 32 2.842 -22.865 -34.331 1.00 22.20 C ATOM 452 CD ARG A 32 3.026 -24.297 -34.809 1.00 71.03 C ATOM 453 NE ARG A 32 4.296 -24.483 -35.505 1.00 42.25 N ATOM 454 CZ ARG A 32 4.624 -25.596 -36.152 1.00 23.15 C ATOM 455 NH1 ARG A 32 3.780 -26.617 -36.190 1.00 74.42 N ATOM 456 NH2 ARG A 32 5.799 -25.689 -36.761 1.00 62.30 N ATOM 0 H ARG A 32 2.715 -21.939 -30.474 1.00 42.45 H new ATOM 0 HA ARG A 32 4.567 -21.339 -32.605 1.00 44.04 H new ATOM 0 HB2 ARG A 32 3.630 -23.555 -32.465 1.00 34.20 H new ATOM 0 HB3 ARG A 32 1.994 -22.933 -32.368 1.00 34.20 H new ATOM 0 HG2 ARG A 32 1.862 -22.500 -34.639 1.00 22.20 H new ATOM 0 HG3 ARG A 32 3.585 -22.224 -34.805 1.00 22.20 H new ATOM 0 HD2 ARG A 32 2.978 -24.973 -33.955 1.00 71.03 H new ATOM 0 HD3 ARG A 32 2.205 -24.565 -35.474 1.00 71.03 H new ATOM 0 HE ARG A 32 4.968 -23.716 -35.494 1.00 42.25 H new ATOM 0 HH11 ARG A 32 2.876 -26.549 -35.722 1.00 74.42 H new ATOM 0 HH12 ARG A 32 4.034 -27.470 -36.687 1.00 74.42 H new ATOM 0 HH21 ARG A 32 6.452 -24.906 -36.733 1.00 62.30 H new ATOM 0 HH22 ARG A 32 6.050 -26.544 -37.257 1.00 62.30 H new ATOM 470 N ILE A 33 1.590 -19.943 -32.493 1.00 75.32 N ATOM 471 CA ILE A 33 0.772 -18.875 -33.054 1.00 2.53 C ATOM 472 C ILE A 33 1.429 -17.514 -32.847 1.00 12.14 C ATOM 473 O ILE A 33 1.193 -16.577 -33.608 1.00 71.23 O ATOM 474 CB ILE A 33 -0.635 -18.854 -32.427 1.00 45.20 C ATOM 475 CG1 ILE A 33 -1.315 -20.213 -32.602 1.00 25.31 C ATOM 476 CG2 ILE A 33 -1.476 -17.750 -33.051 1.00 30.43 C ATOM 477 CD1 ILE A 33 -2.591 -20.358 -31.802 1.00 44.25 C ATOM 0 H ILE A 33 1.188 -20.396 -31.672 1.00 75.32 H new ATOM 0 HA ILE A 33 0.682 -19.074 -34.122 1.00 2.53 H new ATOM 0 HB ILE A 33 -0.539 -18.652 -31.360 1.00 45.20 H new ATOM 0 HG12 ILE A 33 -1.539 -20.365 -33.658 1.00 25.31 H new ATOM 0 HG13 ILE A 33 -0.620 -20.999 -32.307 1.00 25.31 H new ATOM 0 HG21 ILE A 33 -2.467 -17.748 -32.598 1.00 30.43 H new ATOM 0 HG22 ILE A 33 -0.996 -16.786 -32.880 1.00 30.43 H new ATOM 0 HG23 ILE A 33 -1.568 -17.924 -34.123 1.00 30.43 H new ATOM 0 HD11 ILE A 33 -3.018 -21.346 -31.975 1.00 44.25 H new ATOM 0 HD12 ILE A 33 -2.371 -20.238 -30.741 1.00 44.25 H new ATOM 0 HD13 ILE A 33 -3.304 -19.595 -32.113 1.00 44.25 H new ATOM 489 N ASN A 34 2.256 -17.414 -31.811 1.00 12.40 N ATOM 490 CA ASN A 34 2.948 -16.167 -31.504 1.00 25.51 C ATOM 491 C ASN A 34 4.038 -15.883 -32.533 1.00 52.45 C ATOM 492 O ASN A 34 4.055 -14.821 -33.156 1.00 50.23 O ATOM 493 CB ASN A 34 3.560 -16.231 -30.103 1.00 33.33 C ATOM 494 CG ASN A 34 2.925 -15.238 -29.149 1.00 53.42 C ATOM 495 OD1 ASN A 34 3.504 -14.194 -28.846 1.00 74.23 O ATOM 496 ND2 ASN A 34 1.728 -15.559 -28.671 1.00 2.52 N ATOM 0 H ASN A 34 2.463 -18.180 -31.171 1.00 12.40 H new ATOM 0 HA ASN A 34 2.219 -15.358 -31.539 1.00 25.51 H new ATOM 0 HB2 ASN A 34 3.444 -17.239 -29.704 1.00 33.33 H new ATOM 0 HB3 ASN A 34 4.630 -16.035 -30.168 1.00 33.33 H new ATOM 0 HD21 ASN A 34 1.251 -14.930 -28.025 1.00 2.52 H new ATOM 0 HD22 ASN A 34 1.286 -16.435 -28.950 1.00 2.52 H new ATOM 503 N ARG A 35 4.945 -16.838 -32.707 1.00 73.41 N ATOM 504 CA ARG A 35 6.038 -16.690 -33.660 1.00 73.45 C ATOM 505 C ARG A 35 5.504 -16.559 -35.084 1.00 13.12 C ATOM 506 O ARG A 35 6.150 -15.969 -35.949 1.00 45.14 O ATOM 507 CB ARG A 35 6.988 -17.886 -33.569 1.00 52.12 C ATOM 508 CG ARG A 35 8.150 -17.816 -34.546 1.00 22.00 C ATOM 509 CD ARG A 35 8.008 -18.846 -35.656 1.00 1.12 C ATOM 510 NE ARG A 35 7.399 -18.277 -36.855 1.00 74.51 N ATOM 511 CZ ARG A 35 7.159 -18.976 -37.959 1.00 72.02 C ATOM 512 NH1 ARG A 35 7.475 -20.262 -38.016 1.00 20.44 N ATOM 513 NH2 ARG A 35 6.601 -18.388 -39.010 1.00 1.12 N ATOM 0 H ARG A 35 4.945 -17.723 -32.200 1.00 73.41 H new ATOM 0 HA ARG A 35 6.584 -15.781 -33.410 1.00 73.45 H new ATOM 0 HB2 ARG A 35 7.381 -17.951 -32.554 1.00 52.12 H new ATOM 0 HB3 ARG A 35 6.425 -18.801 -33.752 1.00 52.12 H new ATOM 0 HG2 ARG A 35 8.202 -16.817 -34.980 1.00 22.00 H new ATOM 0 HG3 ARG A 35 9.086 -17.981 -34.012 1.00 22.00 H new ATOM 0 HD2 ARG A 35 8.990 -19.249 -35.904 1.00 1.12 H new ATOM 0 HD3 ARG A 35 7.401 -19.680 -35.302 1.00 1.12 H new ATOM 0 HE ARG A 35 7.144 -17.289 -36.844 1.00 74.51 H new ATOM 0 HH11 ARG A 35 7.904 -20.718 -37.211 1.00 20.44 H new ATOM 0 HH12 ARG A 35 7.289 -20.796 -38.865 1.00 20.44 H new ATOM 0 HH21 ARG A 35 6.356 -17.399 -38.971 1.00 1.12 H new ATOM 0 HH22 ARG A 35 6.417 -18.926 -39.857 1.00 1.12 H new ATOM 527 N LYS A 36 4.319 -17.113 -35.319 1.00 63.22 N ATOM 528 CA LYS A 36 3.697 -17.058 -36.636 1.00 75.15 C ATOM 529 C LYS A 36 3.257 -15.636 -36.971 1.00 73.54 C ATOM 530 O LYS A 36 3.382 -15.189 -38.111 1.00 43.24 O ATOM 531 CB LYS A 36 2.494 -18.002 -36.695 1.00 33.55 C ATOM 532 CG LYS A 36 2.870 -19.453 -36.944 1.00 43.53 C ATOM 533 CD LYS A 36 3.171 -19.706 -38.412 1.00 43.41 C ATOM 534 CE LYS A 36 2.823 -21.130 -38.815 1.00 31.31 C ATOM 535 NZ LYS A 36 1.399 -21.256 -39.232 1.00 60.23 N ATOM 0 H LYS A 36 3.770 -17.605 -34.614 1.00 63.22 H new ATOM 0 HA LYS A 36 4.436 -17.374 -37.372 1.00 75.15 H new ATOM 0 HB2 LYS A 36 1.943 -17.934 -35.757 1.00 33.55 H new ATOM 0 HB3 LYS A 36 1.820 -17.669 -37.485 1.00 33.55 H new ATOM 0 HG2 LYS A 36 3.741 -19.713 -36.343 1.00 43.53 H new ATOM 0 HG3 LYS A 36 2.056 -20.102 -36.621 1.00 43.53 H new ATOM 0 HD2 LYS A 36 2.606 -19.005 -39.026 1.00 43.41 H new ATOM 0 HD3 LYS A 36 4.228 -19.520 -38.605 1.00 43.41 H new ATOM 0 HE2 LYS A 36 3.470 -21.444 -39.634 1.00 31.31 H new ATOM 0 HE3 LYS A 36 3.017 -21.802 -37.979 1.00 31.31 H new ATOM 0 HZ1 LYS A 36 1.201 -22.242 -39.499 1.00 60.23 H new ATOM 0 HZ2 LYS A 36 0.780 -20.980 -38.443 1.00 60.23 H new ATOM 0 HZ3 LYS A 36 1.219 -20.634 -40.046 1.00 60.23 H new ATOM 549 N LYS A 37 2.742 -14.930 -35.971 1.00 33.13 N ATOM 550 CA LYS A 37 2.286 -13.558 -36.157 1.00 54.14 C ATOM 551 C LYS A 37 3.466 -12.592 -36.188 1.00 14.34 C ATOM 552 O LYS A 37 3.549 -11.724 -37.057 1.00 14.54 O ATOM 553 CB LYS A 37 1.318 -13.164 -35.039 1.00 43.51 C ATOM 554 CG LYS A 37 0.839 -11.725 -35.128 1.00 44.13 C ATOM 555 CD LYS A 37 1.480 -10.857 -34.059 1.00 1.54 C ATOM 556 CE LYS A 37 1.409 -9.381 -34.422 1.00 34.23 C ATOM 557 NZ LYS A 37 2.755 -8.816 -34.715 1.00 71.41 N ATOM 0 H LYS A 37 2.630 -15.286 -35.022 1.00 33.13 H new ATOM 0 HA LYS A 37 1.767 -13.500 -37.114 1.00 54.14 H new ATOM 0 HB2 LYS A 37 0.454 -13.828 -35.067 1.00 43.51 H new ATOM 0 HB3 LYS A 37 1.806 -13.317 -34.077 1.00 43.51 H new ATOM 0 HG2 LYS A 37 1.074 -11.323 -36.114 1.00 44.13 H new ATOM 0 HG3 LYS A 37 -0.245 -11.694 -35.021 1.00 44.13 H new ATOM 0 HD2 LYS A 37 0.979 -11.023 -33.105 1.00 1.54 H new ATOM 0 HD3 LYS A 37 2.521 -11.150 -33.927 1.00 1.54 H new ATOM 0 HE2 LYS A 37 0.764 -9.251 -35.291 1.00 34.23 H new ATOM 0 HE3 LYS A 37 0.953 -8.827 -33.601 1.00 34.23 H new ATOM 0 HZ1 LYS A 37 2.663 -7.809 -34.958 1.00 71.41 H new ATOM 0 HZ2 LYS A 37 3.363 -8.916 -33.878 1.00 71.41 H new ATOM 0 HZ3 LYS A 37 3.180 -9.328 -35.515 1.00 71.41 H new ATOM 571 N LYS A 38 4.377 -12.749 -35.234 1.00 45.30 N ATOM 572 CA LYS A 38 5.555 -11.893 -35.152 1.00 51.42 C ATOM 573 C LYS A 38 6.612 -12.323 -36.165 1.00 14.53 C ATOM 574 O LYS A 38 7.680 -11.717 -36.257 1.00 22.33 O ATOM 575 CB LYS A 38 6.142 -11.931 -33.739 1.00 74.13 C ATOM 576 CG LYS A 38 5.960 -10.634 -32.970 1.00 23.01 C ATOM 577 CD LYS A 38 6.263 -10.816 -31.492 1.00 15.51 C ATOM 578 CE LYS A 38 7.720 -11.185 -31.262 1.00 71.43 C ATOM 579 NZ LYS A 38 7.863 -12.563 -30.714 1.00 52.24 N ATOM 0 H LYS A 38 4.322 -13.462 -34.506 1.00 45.30 H new ATOM 0 HA LYS A 38 5.248 -10.873 -35.384 1.00 51.42 H new ATOM 0 HB2 LYS A 38 5.674 -12.743 -33.182 1.00 74.13 H new ATOM 0 HB3 LYS A 38 7.206 -12.160 -33.803 1.00 74.13 H new ATOM 0 HG2 LYS A 38 6.615 -9.868 -33.385 1.00 23.01 H new ATOM 0 HG3 LYS A 38 4.937 -10.278 -33.092 1.00 23.01 H new ATOM 0 HD2 LYS A 38 6.031 -9.896 -30.956 1.00 15.51 H new ATOM 0 HD3 LYS A 38 5.620 -11.595 -31.081 1.00 15.51 H new ATOM 0 HE2 LYS A 38 8.267 -11.109 -32.202 1.00 71.43 H new ATOM 0 HE3 LYS A 38 8.171 -10.471 -30.573 1.00 71.43 H new ATOM 0 HZ1 LYS A 38 8.871 -12.777 -30.571 1.00 52.24 H new ATOM 0 HZ2 LYS A 38 7.363 -12.629 -29.805 1.00 52.24 H new ATOM 0 HZ3 LYS A 38 7.455 -13.247 -31.383 1.00 52.24 H new ATOM 593 N HIS A 39 6.306 -13.370 -36.924 1.00 31.01 N ATOM 594 CA HIS A 39 7.229 -13.879 -37.932 1.00 22.33 C ATOM 595 C HIS A 39 6.546 -14.913 -38.822 1.00 31.24 C ATOM 596 O HIS A 39 5.651 -14.582 -39.599 1.00 55.34 O ATOM 597 CB HIS A 39 8.457 -14.497 -37.263 1.00 25.12 C ATOM 598 CG HIS A 39 9.754 -13.916 -37.738 1.00 32.42 C ATOM 599 ND1 HIS A 39 10.560 -13.127 -36.945 1.00 50.24 N ATOM 600 CD2 HIS A 39 10.384 -14.016 -38.932 1.00 13.23 C ATOM 601 CE1 HIS A 39 11.629 -12.764 -37.632 1.00 32.12 C ATOM 602 NE2 HIS A 39 11.546 -13.291 -38.840 1.00 44.13 N ATOM 0 H HIS A 39 5.426 -13.882 -36.860 1.00 31.01 H new ATOM 0 HA HIS A 39 7.546 -13.042 -38.555 1.00 22.33 H new ATOM 0 HB2 HIS A 39 8.380 -14.360 -36.184 1.00 25.12 H new ATOM 0 HB3 HIS A 39 8.460 -15.571 -37.449 1.00 25.12 H new ATOM 0 HD2 HIS A 39 10.037 -14.564 -39.796 1.00 13.23 H new ATOM 0 HE1 HIS A 39 12.433 -12.142 -37.268 1.00 32.12 H new ATOM 0 HE2 HIS A 39 12.234 -13.178 -39.584 1.00 44.13 H new