USER MOD reduce.3.24.130724 H: found=0, std=0, add=252, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 252 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 17 SER OG : rot -63:sc= 0.069 USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 23 GLN : amide:sc= -0.397 X(o=-0.4,f=0) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 34 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 35 HIS : no HE2:sc= -0.4 K(o=-0.4,f=-2.8!) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 GLN : amide:sc= -0.0377 X(o=-0.038,f=-0.14) USER MOD ----------------------------------------------------------------- ATOM 195 N PHE A 14 15.823 16.664 10.164 1.00 54.21 N ATOM 196 CA PHE A 14 16.425 17.082 11.424 1.00 5.41 C ATOM 197 C PHE A 14 17.944 17.163 11.300 1.00 22.33 C ATOM 198 O PHE A 14 18.584 18.021 11.910 1.00 31.33 O ATOM 199 CB PHE A 14 16.044 16.111 12.543 1.00 4.13 C ATOM 200 CG PHE A 14 16.546 16.528 13.896 1.00 4.50 C ATOM 201 CD1 PHE A 14 16.389 17.833 14.336 1.00 40.03 C ATOM 202 CD2 PHE A 14 17.175 15.616 14.728 1.00 1.30 C ATOM 203 CE1 PHE A 14 16.851 18.220 15.580 1.00 72.34 C ATOM 204 CE2 PHE A 14 17.639 15.997 15.973 1.00 13.13 C ATOM 205 CZ PHE A 14 17.475 17.300 16.400 1.00 43.41 C ATOM 0 HA PHE A 14 16.044 18.074 11.669 1.00 5.41 H new ATOM 0 HB2 PHE A 14 14.958 16.019 12.580 1.00 4.13 H new ATOM 0 HB3 PHE A 14 16.439 15.123 12.306 1.00 4.13 H new ATOM 0 HD1 PHE A 14 15.900 18.556 13.700 1.00 40.03 H new ATOM 0 HD2 PHE A 14 17.304 14.595 14.400 1.00 1.30 H new ATOM 0 HE1 PHE A 14 16.724 19.240 15.910 1.00 72.34 H new ATOM 0 HE2 PHE A 14 18.129 15.277 16.611 1.00 13.13 H new ATOM 0 HZ PHE A 14 17.834 17.599 17.374 1.00 43.41 H new ATOM 215 N LEU A 15 18.515 16.263 10.507 1.00 24.24 N ATOM 216 CA LEU A 15 19.959 16.230 10.303 1.00 44.11 C ATOM 217 C LEU A 15 20.467 17.572 9.785 1.00 55.20 C ATOM 218 O LEU A 15 21.447 18.115 10.293 1.00 71.11 O ATOM 219 CB LEU A 15 20.330 15.118 9.320 1.00 41.20 C ATOM 220 CG LEU A 15 21.109 13.939 9.903 1.00 32.34 C ATOM 221 CD1 LEU A 15 22.525 14.360 10.265 1.00 55.20 C ATOM 222 CD2 LEU A 15 20.391 13.375 11.121 1.00 14.40 C ATOM 0 H LEU A 15 18.000 15.547 9.995 1.00 24.24 H new ATOM 0 HA LEU A 15 20.432 16.030 11.264 1.00 44.11 H new ATOM 0 HB2 LEU A 15 19.413 14.736 8.872 1.00 41.20 H new ATOM 0 HB3 LEU A 15 20.920 15.555 8.514 1.00 41.20 H new ATOM 0 HG LEU A 15 21.167 13.157 9.145 1.00 32.34 H new ATOM 0 HD11 LEU A 15 23.064 13.507 10.678 1.00 55.20 H new ATOM 0 HD12 LEU A 15 23.039 14.715 9.372 1.00 55.20 H new ATOM 0 HD13 LEU A 15 22.489 15.160 11.005 1.00 55.20 H new ATOM 0 HD21 LEU A 15 20.960 12.537 11.523 1.00 14.40 H new ATOM 0 HD22 LEU A 15 20.301 14.150 11.882 1.00 14.40 H new ATOM 0 HD23 LEU A 15 19.397 13.034 10.832 1.00 14.40 H new ATOM 234 N GLY A 16 19.790 18.104 8.771 1.00 31.32 N ATOM 235 CA GLY A 16 20.185 19.379 8.203 1.00 45.02 C ATOM 236 C GLY A 16 20.296 20.471 9.249 1.00 70.43 C ATOM 237 O GLY A 16 21.262 21.234 9.259 1.00 34.14 O ATOM 0 H GLY A 16 18.975 17.674 8.333 1.00 31.32 H new ATOM 0 HA2 GLY A 16 21.144 19.266 7.697 1.00 45.02 H new ATOM 0 HA3 GLY A 16 19.459 19.677 7.447 1.00 45.02 H new ATOM 241 N SER A 17 19.304 20.547 10.130 1.00 74.53 N ATOM 242 CA SER A 17 19.291 21.557 11.181 1.00 33.33 C ATOM 243 C SER A 17 20.360 21.263 12.229 1.00 11.54 C ATOM 244 O SER A 17 20.680 22.113 13.059 1.00 3.14 O ATOM 245 CB SER A 17 17.913 21.615 11.844 1.00 2.53 C ATOM 246 OG SER A 17 17.912 20.923 13.081 1.00 62.13 O ATOM 0 H SER A 17 18.499 19.921 10.137 1.00 74.53 H new ATOM 0 HA SER A 17 19.509 22.523 10.726 1.00 33.33 H new ATOM 0 HB2 SER A 17 17.627 22.654 12.005 1.00 2.53 H new ATOM 0 HB3 SER A 17 17.168 21.179 11.179 1.00 2.53 H new ATOM 0 HG SER A 17 18.106 19.975 12.926 1.00 62.13 H new ATOM 252 N ASN A 18 20.908 20.054 12.184 1.00 62.42 N ATOM 253 CA ASN A 18 21.941 19.647 13.129 1.00 23.53 C ATOM 254 C ASN A 18 23.332 19.944 12.577 1.00 50.00 C ATOM 255 O ASN A 18 24.179 20.508 13.270 1.00 65.44 O ATOM 256 CB ASN A 18 21.814 18.155 13.445 1.00 70.22 C ATOM 257 CG ASN A 18 21.828 17.876 14.935 1.00 22.24 C ATOM 258 OD1 ASN A 18 22.833 18.100 15.611 1.00 71.25 O ATOM 259 ND2 ASN A 18 20.710 17.384 15.456 1.00 72.03 N ATOM 0 H ASN A 18 20.654 19.338 11.503 1.00 62.42 H new ATOM 0 HA ASN A 18 21.804 20.219 14.046 1.00 23.53 H new ATOM 0 HB2 ASN A 18 20.888 17.773 13.015 1.00 70.22 H new ATOM 0 HB3 ASN A 18 22.633 17.615 12.969 1.00 70.22 H new ATOM 0 HD21 ASN A 18 20.660 17.176 16.453 1.00 72.03 H new ATOM 0 HD22 ASN A 18 19.901 17.214 14.859 1.00 72.03 H new ATOM 266 N VAL A 19 23.560 19.562 11.324 1.00 35.33 N ATOM 267 CA VAL A 19 24.846 19.789 10.678 1.00 64.35 C ATOM 268 C VAL A 19 25.227 21.264 10.714 1.00 1.42 C ATOM 269 O VAL A 19 26.408 21.611 10.737 1.00 72.32 O ATOM 270 CB VAL A 19 24.831 19.310 9.214 1.00 71.04 C ATOM 271 CG1 VAL A 19 26.219 19.417 8.602 1.00 44.11 C ATOM 272 CG2 VAL A 19 24.309 17.884 9.125 1.00 21.24 C ATOM 0 H VAL A 19 22.870 19.094 10.737 1.00 35.33 H new ATOM 0 HA VAL A 19 25.585 19.212 11.234 1.00 64.35 H new ATOM 0 HB VAL A 19 24.160 19.955 8.647 1.00 71.04 H new ATOM 0 HG11 VAL A 19 26.188 19.074 7.568 1.00 44.11 H new ATOM 0 HG12 VAL A 19 26.550 20.455 8.630 1.00 44.11 H new ATOM 0 HG13 VAL A 19 26.915 18.799 9.169 1.00 44.11 H new ATOM 0 HG21 VAL A 19 24.305 17.562 8.084 1.00 21.24 H new ATOM 0 HG22 VAL A 19 24.953 17.224 9.707 1.00 21.24 H new ATOM 0 HG23 VAL A 19 23.294 17.843 9.521 1.00 21.24 H new ATOM 282 N MET A 20 24.219 22.130 10.720 1.00 13.13 N ATOM 283 CA MET A 20 24.448 23.570 10.756 1.00 22.21 C ATOM 284 C MET A 20 24.780 24.032 12.171 1.00 5.32 C ATOM 285 O MET A 20 25.566 24.960 12.361 1.00 21.05 O ATOM 286 CB MET A 20 23.218 24.317 10.239 1.00 75.15 C ATOM 287 CG MET A 20 22.113 24.458 11.273 1.00 74.11 C ATOM 288 SD MET A 20 20.578 25.091 10.568 1.00 23.34 S ATOM 289 CE MET A 20 20.057 26.223 11.855 1.00 74.42 C ATOM 0 H MET A 20 23.236 21.860 10.700 1.00 13.13 H new ATOM 0 HA MET A 20 25.297 23.794 10.111 1.00 22.21 H new ATOM 0 HB2 MET A 20 23.520 25.309 9.904 1.00 75.15 H new ATOM 0 HB3 MET A 20 22.824 23.793 9.368 1.00 75.15 H new ATOM 0 HG2 MET A 20 21.924 23.488 11.732 1.00 74.11 H new ATOM 0 HG3 MET A 20 22.447 25.127 12.067 1.00 74.11 H new ATOM 0 HE1 MET A 20 19.118 26.695 11.566 1.00 74.42 H new ATOM 0 HE2 MET A 20 19.916 25.675 12.786 1.00 74.42 H new ATOM 0 HE3 MET A 20 20.820 26.989 11.997 1.00 74.42 H new ATOM 299 N GLU A 21 24.177 23.380 13.160 1.00 73.35 N ATOM 300 CA GLU A 21 24.409 23.726 14.557 1.00 51.32 C ATOM 301 C GLU A 21 25.812 23.316 14.993 1.00 23.42 C ATOM 302 O GLU A 21 26.444 23.993 15.804 1.00 71.24 O ATOM 303 CB GLU A 21 23.367 23.053 15.452 1.00 31.13 C ATOM 304 CG GLU A 21 23.676 23.164 16.936 1.00 42.32 C ATOM 305 CD GLU A 21 22.510 23.714 17.735 1.00 25.51 C ATOM 306 OE1 GLU A 21 21.475 23.021 17.825 1.00 22.35 O ATOM 307 OE2 GLU A 21 22.633 24.835 18.270 1.00 51.24 O ATOM 0 H GLU A 21 23.524 22.609 13.019 1.00 73.35 H new ATOM 0 HA GLU A 21 24.318 24.808 14.657 1.00 51.32 H new ATOM 0 HB2 GLU A 21 22.392 23.499 15.258 1.00 31.13 H new ATOM 0 HB3 GLU A 21 23.295 21.999 15.182 1.00 31.13 H new ATOM 0 HG2 GLU A 21 23.944 22.181 17.322 1.00 42.32 H new ATOM 0 HG3 GLU A 21 24.544 23.809 17.075 1.00 42.32 H new ATOM 314 N GLU A 22 26.292 22.201 14.450 1.00 45.42 N ATOM 315 CA GLU A 22 27.620 21.700 14.784 1.00 22.23 C ATOM 316 C GLU A 22 28.701 22.490 14.051 1.00 33.51 C ATOM 317 O GLU A 22 29.832 22.597 14.523 1.00 42.11 O ATOM 318 CB GLU A 22 27.732 20.215 14.434 1.00 71.35 C ATOM 319 CG GLU A 22 27.525 19.921 12.957 1.00 33.33 C ATOM 320 CD GLU A 22 27.537 18.436 12.651 1.00 71.41 C ATOM 321 OE1 GLU A 22 26.513 17.768 12.907 1.00 24.11 O ATOM 322 OE2 GLU A 22 28.571 17.941 12.154 1.00 11.53 O ATOM 0 H GLU A 22 25.781 21.628 13.778 1.00 45.42 H new ATOM 0 HA GLU A 22 27.768 21.825 15.857 1.00 22.23 H new ATOM 0 HB2 GLU A 22 28.715 19.853 14.734 1.00 71.35 H new ATOM 0 HB3 GLU A 22 26.997 19.657 15.014 1.00 71.35 H new ATOM 0 HG2 GLU A 22 26.575 20.347 12.635 1.00 33.33 H new ATOM 0 HG3 GLU A 22 28.307 20.414 12.379 1.00 33.33 H new ATOM 329 N GLN A 23 28.342 23.039 12.895 1.00 23.11 N ATOM 330 CA GLN A 23 29.281 23.817 12.096 1.00 3.32 C ATOM 331 C GLN A 23 29.372 25.251 12.607 1.00 3.40 C ATOM 332 O GLN A 23 30.410 25.901 12.480 1.00 41.54 O ATOM 333 CB GLN A 23 28.859 23.813 10.626 1.00 33.21 C ATOM 334 CG GLN A 23 29.877 23.164 9.702 1.00 11.13 C ATOM 335 CD GLN A 23 29.416 23.129 8.259 1.00 40.05 C ATOM 336 OE1 GLN A 23 29.913 23.879 7.418 1.00 52.22 O ATOM 337 NE2 GLN A 23 28.461 22.255 7.963 1.00 62.03 N ATOM 0 H GLN A 23 27.409 22.959 12.491 1.00 23.11 H new ATOM 0 HA GLN A 23 30.264 23.355 12.185 1.00 3.32 H new ATOM 0 HB2 GLN A 23 27.908 23.288 10.531 1.00 33.21 H new ATOM 0 HB3 GLN A 23 28.690 24.840 10.302 1.00 33.21 H new ATOM 0 HG2 GLN A 23 30.819 23.709 9.765 1.00 11.13 H new ATOM 0 HG3 GLN A 23 30.074 22.147 10.041 1.00 11.13 H new ATOM 0 HE21 GLN A 23 28.077 21.653 8.691 1.00 62.03 H new ATOM 0 HE22 GLN A 23 28.111 22.186 7.007 1.00 62.03 H new ATOM 346 N ASP A 24 28.280 25.739 13.185 1.00 71.32 N ATOM 347 CA ASP A 24 28.236 27.096 13.716 1.00 45.33 C ATOM 348 C ASP A 24 28.961 27.179 15.056 1.00 54.02 C ATOM 349 O ASP A 24 29.448 28.241 15.446 1.00 63.14 O ATOM 350 CB ASP A 24 26.787 27.558 13.876 1.00 42.03 C ATOM 351 CG ASP A 24 26.665 29.067 13.950 1.00 43.42 C ATOM 352 OD1 ASP A 24 27.643 29.760 13.598 1.00 25.03 O ATOM 353 OD2 ASP A 24 25.591 29.556 14.358 1.00 4.05 O ATOM 0 H ASP A 24 27.413 25.214 13.298 1.00 71.32 H new ATOM 0 HA ASP A 24 28.742 27.753 13.008 1.00 45.33 H new ATOM 0 HB2 ASP A 24 26.197 27.189 13.037 1.00 42.03 H new ATOM 0 HB3 ASP A 24 26.366 27.118 14.780 1.00 42.03 H new ATOM 358 N LEU A 25 29.026 26.053 15.757 1.00 23.14 N ATOM 359 CA LEU A 25 29.690 25.998 17.055 1.00 21.43 C ATOM 360 C LEU A 25 31.196 25.824 16.889 1.00 5.55 C ATOM 361 O LEU A 25 31.976 26.217 17.758 1.00 33.32 O ATOM 362 CB LEU A 25 29.122 24.850 17.892 1.00 24.11 C ATOM 363 CG LEU A 25 28.384 25.252 19.169 1.00 31.13 C ATOM 364 CD1 LEU A 25 27.186 26.128 18.840 1.00 53.43 C ATOM 365 CD2 LEU A 25 27.947 24.017 19.944 1.00 73.04 C ATOM 0 H LEU A 25 28.627 25.166 15.449 1.00 23.14 H new ATOM 0 HA LEU A 25 29.506 26.941 17.570 1.00 21.43 H new ATOM 0 HB2 LEU A 25 28.439 24.275 17.267 1.00 24.11 H new ATOM 0 HB3 LEU A 25 29.942 24.185 18.164 1.00 24.11 H new ATOM 0 HG LEU A 25 29.067 25.826 19.795 1.00 31.13 H new ATOM 0 HD11 LEU A 25 26.673 26.404 19.761 1.00 53.43 H new ATOM 0 HD12 LEU A 25 27.524 27.029 18.329 1.00 53.43 H new ATOM 0 HD13 LEU A 25 26.501 25.579 18.194 1.00 53.43 H new ATOM 0 HD21 LEU A 25 27.423 24.322 20.850 1.00 73.04 H new ATOM 0 HD22 LEU A 25 27.281 23.416 19.325 1.00 73.04 H new ATOM 0 HD23 LEU A 25 28.823 23.427 20.213 1.00 73.04 H new ATOM 377 N ARG A 26 31.599 25.237 15.768 1.00 64.43 N ATOM 378 CA ARG A 26 33.013 25.013 15.488 1.00 75.35 C ATOM 379 C ARG A 26 33.608 26.190 14.721 1.00 1.23 C ATOM 380 O ARG A 26 34.785 26.515 14.880 1.00 40.15 O ATOM 381 CB ARG A 26 33.197 23.723 14.686 1.00 62.12 C ATOM 382 CG ARG A 26 32.802 23.853 13.224 1.00 61.31 C ATOM 383 CD ARG A 26 32.926 22.525 12.493 1.00 25.23 C ATOM 384 NE ARG A 26 31.987 21.530 13.003 1.00 71.41 N ATOM 385 CZ ARG A 26 31.995 20.254 12.633 1.00 24.21 C ATOM 386 NH1 ARG A 26 32.890 19.820 11.756 1.00 40.42 N ATOM 387 NH2 ARG A 26 31.108 19.409 13.141 1.00 31.55 N ATOM 0 H ARG A 26 30.967 24.908 15.038 1.00 64.43 H new ATOM 0 HA ARG A 26 33.536 24.920 16.440 1.00 75.35 H new ATOM 0 HB2 ARG A 26 34.241 23.414 14.745 1.00 62.12 H new ATOM 0 HB3 ARG A 26 32.604 22.932 15.145 1.00 62.12 H new ATOM 0 HG2 ARG A 26 31.776 24.214 13.154 1.00 61.31 H new ATOM 0 HG3 ARG A 26 33.435 24.597 12.740 1.00 61.31 H new ATOM 0 HD2 ARG A 26 32.748 22.679 11.429 1.00 25.23 H new ATOM 0 HD3 ARG A 26 33.944 22.149 12.595 1.00 25.23 H new ATOM 0 HE ARG A 26 31.286 21.831 13.681 1.00 71.41 H new ATOM 0 HH11 ARG A 26 33.575 20.466 11.364 1.00 40.42 H new ATOM 0 HH12 ARG A 26 32.894 18.840 11.474 1.00 40.42 H new ATOM 0 HH21 ARG A 26 30.419 19.738 13.817 1.00 31.55 H new ATOM 0 HH22 ARG A 26 31.115 18.430 12.856 1.00 31.55 H new ATOM 401 N ASP A 27 32.788 26.825 13.891 1.00 32.41 N ATOM 402 CA ASP A 27 33.233 27.966 13.100 1.00 11.45 C ATOM 403 C ASP A 27 33.890 29.019 13.988 1.00 63.31 C ATOM 404 O ASP A 27 34.985 29.499 13.691 1.00 33.12 O ATOM 405 CB ASP A 27 32.054 28.582 12.346 1.00 54.11 C ATOM 406 CG ASP A 27 32.480 29.708 11.425 1.00 40.31 C ATOM 407 OD1 ASP A 27 32.995 29.413 10.326 1.00 34.12 O ATOM 408 OD2 ASP A 27 32.300 30.885 11.803 1.00 10.00 O ATOM 0 H ASP A 27 31.811 26.569 13.749 1.00 32.41 H new ATOM 0 HA ASP A 27 33.970 27.612 12.379 1.00 11.45 H new ATOM 0 HB2 ASP A 27 31.556 27.808 11.762 1.00 54.11 H new ATOM 0 HB3 ASP A 27 31.325 28.959 13.063 1.00 54.11 H new ATOM 413 N ILE A 28 33.215 29.373 15.076 1.00 23.11 N ATOM 414 CA ILE A 28 33.734 30.368 16.006 1.00 1.21 C ATOM 415 C ILE A 28 35.126 29.987 16.500 1.00 75.42 C ATOM 416 O ILE A 28 35.919 30.847 16.880 1.00 54.14 O ATOM 417 CB ILE A 28 32.802 30.545 17.219 1.00 11.22 C ATOM 418 CG1 ILE A 28 31.377 30.854 16.754 1.00 22.43 C ATOM 419 CG2 ILE A 28 33.319 31.650 18.128 1.00 43.31 C ATOM 420 CD1 ILE A 28 31.279 32.088 15.886 1.00 12.30 C ATOM 0 H ILE A 28 32.308 28.986 15.335 1.00 23.11 H new ATOM 0 HA ILE A 28 33.790 31.310 15.460 1.00 1.21 H new ATOM 0 HB ILE A 28 32.786 29.614 17.785 1.00 11.22 H new ATOM 0 HG12 ILE A 28 30.991 29.998 16.200 1.00 22.43 H new ATOM 0 HG13 ILE A 28 30.738 30.983 17.628 1.00 22.43 H new ATOM 0 HG21 ILE A 28 32.649 31.763 18.981 1.00 43.31 H new ATOM 0 HG22 ILE A 28 34.317 31.393 18.482 1.00 43.31 H new ATOM 0 HG23 ILE A 28 33.361 32.587 17.573 1.00 43.31 H new ATOM 0 HD11 ILE A 28 30.241 32.246 15.594 1.00 12.30 H new ATOM 0 HD12 ILE A 28 31.635 32.954 16.444 1.00 12.30 H new ATOM 0 HD13 ILE A 28 31.891 31.955 14.994 1.00 12.30 H new ATOM 432 N GLY A 29 35.416 28.689 16.490 1.00 40.12 N ATOM 433 CA GLY A 29 36.713 28.216 16.937 1.00 31.22 C ATOM 434 C GLY A 29 37.747 28.225 15.829 1.00 23.12 C ATOM 435 O GLY A 29 38.947 28.307 16.092 1.00 24.32 O ATOM 0 H GLY A 29 34.776 27.957 16.180 1.00 40.12 H new ATOM 0 HA2 GLY A 29 37.061 28.841 17.759 1.00 31.22 H new ATOM 0 HA3 GLY A 29 36.612 27.203 17.327 1.00 31.22 H new ATOM 439 N ILE A 30 37.282 28.139 14.587 1.00 4.14 N ATOM 440 CA ILE A 30 38.176 28.137 13.436 1.00 3.21 C ATOM 441 C ILE A 30 38.408 29.553 12.918 1.00 63.51 C ATOM 442 O ILE A 30 39.365 29.808 12.187 1.00 61.12 O ATOM 443 CB ILE A 30 37.620 27.269 12.293 1.00 74.35 C ATOM 444 CG1 ILE A 30 37.342 25.849 12.790 1.00 34.22 C ATOM 445 CG2 ILE A 30 38.593 27.245 11.123 1.00 11.04 C ATOM 446 CD1 ILE A 30 35.944 25.362 12.478 1.00 12.13 C ATOM 0 H ILE A 30 36.292 28.070 14.352 1.00 4.14 H new ATOM 0 HA ILE A 30 39.123 27.716 13.773 1.00 3.21 H new ATOM 0 HB ILE A 30 36.681 27.705 11.951 1.00 74.35 H new ATOM 0 HG12 ILE A 30 38.064 25.168 12.340 1.00 34.22 H new ATOM 0 HG13 ILE A 30 37.498 25.813 13.868 1.00 34.22 H new ATOM 0 HG21 ILE A 30 38.185 26.627 10.323 1.00 11.04 H new ATOM 0 HG22 ILE A 30 38.745 28.260 10.756 1.00 11.04 H new ATOM 0 HG23 ILE A 30 39.546 26.831 11.451 1.00 11.04 H new ATOM 0 HD11 ILE A 30 35.818 24.349 12.859 1.00 12.13 H new ATOM 0 HD12 ILE A 30 35.215 26.021 12.950 1.00 12.13 H new ATOM 0 HD13 ILE A 30 35.790 25.365 11.399 1.00 12.13 H new ATOM 458 N SER A 31 37.527 30.470 13.303 1.00 31.22 N ATOM 459 CA SER A 31 37.634 31.860 12.876 1.00 21.11 C ATOM 460 C SER A 31 38.083 32.750 14.031 1.00 12.01 C ATOM 461 O SER A 31 38.226 33.963 13.875 1.00 34.14 O ATOM 462 CB SER A 31 36.293 32.352 12.329 1.00 11.41 C ATOM 463 OG SER A 31 36.383 32.644 10.945 1.00 12.43 O ATOM 0 H SER A 31 36.731 30.276 13.910 1.00 31.22 H new ATOM 0 HA SER A 31 38.383 31.915 12.086 1.00 21.11 H new ATOM 0 HB2 SER A 31 35.529 31.593 12.495 1.00 11.41 H new ATOM 0 HB3 SER A 31 35.980 33.244 12.872 1.00 11.41 H new ATOM 0 HG SER A 31 35.513 32.955 10.619 1.00 12.43 H new ATOM 469 N ASP A 32 38.303 32.139 15.190 1.00 63.54 N ATOM 470 CA ASP A 32 38.737 32.874 16.372 1.00 71.10 C ATOM 471 C ASP A 32 39.939 33.757 16.052 1.00 31.01 C ATOM 472 O ASP A 32 40.698 33.500 15.117 1.00 13.13 O ATOM 473 CB ASP A 32 39.087 31.904 17.502 1.00 51.31 C ATOM 474 CG ASP A 32 37.999 31.825 18.555 1.00 73.15 C ATOM 475 OD1 ASP A 32 37.357 32.862 18.825 1.00 42.04 O ATOM 476 OD2 ASP A 32 37.788 30.726 19.108 1.00 61.43 O ATOM 0 H ASP A 32 38.188 31.136 15.336 1.00 63.54 H new ATOM 0 HA ASP A 32 37.915 33.513 16.694 1.00 71.10 H new ATOM 0 HB2 ASP A 32 39.258 30.911 17.085 1.00 51.31 H new ATOM 0 HB3 ASP A 32 40.020 32.218 17.970 1.00 51.31 H new ATOM 481 N PRO A 33 40.117 34.824 16.845 1.00 24.01 N ATOM 482 CA PRO A 33 41.225 35.767 16.666 1.00 41.23 C ATOM 483 C PRO A 33 42.574 35.152 17.024 1.00 12.41 C ATOM 484 O PRO A 33 43.544 35.285 16.279 1.00 52.44 O ATOM 485 CB PRO A 33 40.882 36.905 17.631 1.00 64.40 C ATOM 486 CG PRO A 33 40.032 36.270 18.677 1.00 41.50 C ATOM 487 CD PRO A 33 39.252 35.191 17.978 1.00 11.43 C ATOM 0 HA PRO A 33 41.325 36.086 15.628 1.00 41.23 H new ATOM 0 HB2 PRO A 33 41.782 37.342 18.064 1.00 64.40 H new ATOM 0 HB3 PRO A 33 40.350 37.709 17.122 1.00 64.40 H new ATOM 0 HG2 PRO A 33 40.644 35.853 19.477 1.00 41.50 H new ATOM 0 HG3 PRO A 33 39.364 37.001 19.134 1.00 41.50 H new ATOM 0 HD2 PRO A 33 39.066 34.340 18.634 1.00 11.43 H new ATOM 0 HD3 PRO A 33 38.280 35.552 17.641 1.00 11.43 H new ATOM 495 N GLN A 34 42.627 34.480 18.169 1.00 34.51 N ATOM 496 CA GLN A 34 43.857 33.845 18.625 1.00 25.34 C ATOM 497 C GLN A 34 44.436 32.939 17.544 1.00 61.34 C ATOM 498 O GLN A 34 45.646 32.715 17.488 1.00 32.34 O ATOM 499 CB GLN A 34 43.598 33.037 19.898 1.00 2.45 C ATOM 500 CG GLN A 34 43.345 33.900 21.125 1.00 63.43 C ATOM 501 CD GLN A 34 43.015 33.080 22.356 1.00 20.24 C ATOM 502 OE1 GLN A 34 43.890 32.446 22.947 1.00 32.13 O ATOM 503 NE2 GLN A 34 41.747 33.088 22.751 1.00 41.20 N ATOM 0 H GLN A 34 41.833 34.361 18.798 1.00 34.51 H new ATOM 0 HA GLN A 34 44.581 34.630 18.842 1.00 25.34 H new ATOM 0 HB2 GLN A 34 42.738 32.387 19.737 1.00 2.45 H new ATOM 0 HB3 GLN A 34 44.455 32.391 20.089 1.00 2.45 H new ATOM 0 HG2 GLN A 34 44.227 34.509 21.324 1.00 63.43 H new ATOM 0 HG3 GLN A 34 42.523 34.586 20.919 1.00 63.43 H new ATOM 0 HE21 GLN A 34 41.054 33.627 22.232 1.00 41.20 H new ATOM 0 HE22 GLN A 34 41.466 32.555 23.574 1.00 41.20 H new ATOM 512 N HIS A 35 43.564 32.419 16.685 1.00 44.53 N ATOM 513 CA HIS A 35 43.989 31.537 15.604 1.00 42.34 C ATOM 514 C HIS A 35 45.122 32.169 14.800 1.00 54.41 C ATOM 515 O HIS A 35 46.106 31.508 14.471 1.00 63.13 O ATOM 516 CB HIS A 35 42.810 31.220 14.683 1.00 24.21 C ATOM 517 CG HIS A 35 42.731 29.778 14.287 1.00 23.51 C ATOM 518 ND1 HIS A 35 41.594 29.203 13.759 1.00 44.44 N ATOM 519 CD2 HIS A 35 43.657 28.792 14.343 1.00 24.13 C ATOM 520 CE1 HIS A 35 41.824 27.927 13.509 1.00 70.34 C ATOM 521 NE2 HIS A 35 43.069 27.652 13.854 1.00 32.20 N ATOM 0 H HIS A 35 42.560 32.593 16.717 1.00 44.53 H new ATOM 0 HA HIS A 35 44.354 30.610 16.047 1.00 42.34 H new ATOM 0 HB2 HIS A 35 41.883 31.503 15.182 1.00 24.21 H new ATOM 0 HB3 HIS A 35 42.887 31.832 13.784 1.00 24.21 H new ATOM 0 HD1 HIS A 35 40.713 29.688 13.588 1.00 44.44 H new ATOM 0 HD2 HIS A 35 44.670 28.885 14.705 1.00 24.13 H new ATOM 0 HE1 HIS A 35 41.115 27.227 13.093 1.00 70.34 H new ATOM 529 N ARG A 36 44.974 33.453 14.487 1.00 60.41 N ATOM 530 CA ARG A 36 45.983 34.173 13.720 1.00 23.11 C ATOM 531 C ARG A 36 47.315 34.201 14.465 1.00 14.12 C ATOM 532 O ARG A 36 48.381 34.199 13.851 1.00 43.13 O ATOM 533 CB ARG A 36 45.515 35.601 13.436 1.00 43.40 C ATOM 534 CG ARG A 36 45.238 35.870 11.966 1.00 51.40 C ATOM 535 CD ARG A 36 44.553 37.213 11.765 1.00 52.00 C ATOM 536 NE ARG A 36 45.488 38.328 11.886 1.00 11.21 N ATOM 537 CZ ARG A 36 46.362 38.661 10.942 1.00 35.42 C ATOM 538 NH1 ARG A 36 46.419 37.967 9.814 1.00 51.34 N ATOM 539 NH2 ARG A 36 47.180 39.689 11.126 1.00 33.12 N ATOM 0 H ARG A 36 44.165 34.015 14.753 1.00 60.41 H new ATOM 0 HA ARG A 36 46.126 33.650 12.774 1.00 23.11 H new ATOM 0 HB2 ARG A 36 44.609 35.798 14.010 1.00 43.40 H new ATOM 0 HB3 ARG A 36 46.274 36.300 13.788 1.00 43.40 H new ATOM 0 HG2 ARG A 36 46.175 35.851 11.409 1.00 51.40 H new ATOM 0 HG3 ARG A 36 44.610 35.076 11.562 1.00 51.40 H new ATOM 0 HD2 ARG A 36 44.085 37.238 10.781 1.00 52.00 H new ATOM 0 HD3 ARG A 36 43.756 37.327 12.500 1.00 52.00 H new ATOM 0 HE ARG A 36 45.469 38.882 12.742 1.00 11.21 H new ATOM 0 HH11 ARG A 36 45.791 37.176 9.670 1.00 51.34 H new ATOM 0 HH12 ARG A 36 47.090 38.224 9.090 1.00 51.34 H new ATOM 0 HH21 ARG A 36 47.139 40.225 11.993 1.00 33.12 H new ATOM 0 HH22 ARG A 36 47.850 39.944 10.401 1.00 33.12 H new ATOM 553 N ARG A 37 47.244 34.228 15.792 1.00 33.01 N ATOM 554 CA ARG A 37 48.443 34.258 16.621 1.00 52.52 C ATOM 555 C ARG A 37 49.089 32.878 16.693 1.00 10.01 C ATOM 556 O ARG A 37 50.311 32.756 16.775 1.00 44.04 O ATOM 557 CB ARG A 37 48.103 34.749 18.029 1.00 34.55 C ATOM 558 CG ARG A 37 48.512 36.189 18.289 1.00 43.13 C ATOM 559 CD ARG A 37 48.920 36.400 19.738 1.00 12.14 C ATOM 560 NE ARG A 37 47.869 37.057 20.512 1.00 24.52 N ATOM 561 CZ ARG A 37 47.805 37.025 21.839 1.00 70.13 C ATOM 562 NH1 ARG A 37 48.726 36.373 22.535 1.00 34.30 N ATOM 563 NH2 ARG A 37 46.818 37.647 22.471 1.00 23.12 N ATOM 0 H ARG A 37 46.369 34.230 16.316 1.00 33.01 H new ATOM 0 HA ARG A 37 49.153 34.948 16.165 1.00 52.52 H new ATOM 0 HB2 ARG A 37 47.029 34.651 18.189 1.00 34.55 H new ATOM 0 HB3 ARG A 37 48.594 34.104 18.758 1.00 34.55 H new ATOM 0 HG2 ARG A 37 49.341 36.457 17.634 1.00 43.13 H new ATOM 0 HG3 ARG A 37 47.684 36.854 18.043 1.00 43.13 H new ATOM 0 HD2 ARG A 37 49.157 35.438 20.192 1.00 12.14 H new ATOM 0 HD3 ARG A 37 49.828 37.002 19.775 1.00 12.14 H new ATOM 0 HE ARG A 37 47.145 37.568 20.006 1.00 24.52 H new ATOM 0 HH11 ARG A 37 49.486 35.894 22.052 1.00 34.30 H new ATOM 0 HH12 ARG A 37 48.674 36.350 23.553 1.00 34.30 H new ATOM 0 HH21 ARG A 37 46.108 38.150 21.938 1.00 23.12 H new ATOM 0 HH22 ARG A 37 46.769 37.622 23.490 1.00 23.12 H new ATOM 577 N LYS A 38 48.260 31.840 16.663 1.00 11.22 N ATOM 578 CA LYS A 38 48.749 30.468 16.724 1.00 33.25 C ATOM 579 C LYS A 38 49.219 29.996 15.352 1.00 5.24 C ATOM 580 O LYS A 38 50.031 29.075 15.246 1.00 54.32 O ATOM 581 CB LYS A 38 47.652 29.537 17.247 1.00 61.11 C ATOM 582 CG LYS A 38 48.160 28.481 18.213 1.00 1.04 C ATOM 583 CD LYS A 38 47.022 27.648 18.778 1.00 74.22 C ATOM 584 CE LYS A 38 46.301 28.377 19.901 1.00 1.05 C ATOM 585 NZ LYS A 38 46.775 27.936 21.242 1.00 30.35 N ATOM 0 H LYS A 38 47.246 31.923 16.597 1.00 11.22 H new ATOM 0 HA LYS A 38 49.597 30.441 17.408 1.00 33.25 H new ATOM 0 HB2 LYS A 38 46.887 30.134 17.744 1.00 61.11 H new ATOM 0 HB3 LYS A 38 47.172 29.044 16.402 1.00 61.11 H new ATOM 0 HG2 LYS A 38 48.869 27.830 17.702 1.00 1.04 H new ATOM 0 HG3 LYS A 38 48.700 28.962 19.029 1.00 1.04 H new ATOM 0 HD2 LYS A 38 46.314 27.411 17.984 1.00 74.22 H new ATOM 0 HD3 LYS A 38 47.413 26.701 19.150 1.00 74.22 H new ATOM 0 HE2 LYS A 38 46.457 29.451 19.796 1.00 1.05 H new ATOM 0 HE3 LYS A 38 45.228 28.201 19.819 1.00 1.05 H new ATOM 0 HZ1 LYS A 38 46.260 28.456 21.981 1.00 30.35 H new ATOM 0 HZ2 LYS A 38 46.604 26.916 21.353 1.00 30.35 H new ATOM 0 HZ3 LYS A 38 47.793 28.127 21.330 1.00 30.35 H new ATOM 599 N LEU A 39 48.707 30.633 14.305 1.00 3.12 N ATOM 600 CA LEU A 39 49.077 30.280 12.939 1.00 72.41 C ATOM 601 C LEU A 39 50.292 31.079 12.479 1.00 12.12 C ATOM 602 O LEU A 39 51.005 30.672 11.561 1.00 2.12 O ATOM 603 CB LEU A 39 47.901 30.526 11.992 1.00 44.53 C ATOM 604 CG LEU A 39 47.710 29.497 10.877 1.00 11.22 C ATOM 605 CD1 LEU A 39 48.908 29.496 9.940 1.00 32.23 C ATOM 606 CD2 LEU A 39 47.488 28.111 11.464 1.00 72.11 C ATOM 0 H LEU A 39 48.034 31.397 14.376 1.00 3.12 H new ATOM 0 HA LEU A 39 49.335 29.221 12.921 1.00 72.41 H new ATOM 0 HB2 LEU A 39 46.986 30.565 12.583 1.00 44.53 H new ATOM 0 HB3 LEU A 39 48.027 31.508 11.535 1.00 44.53 H new ATOM 0 HG LEU A 39 46.826 29.772 10.302 1.00 11.22 H new ATOM 0 HD11 LEU A 39 48.754 28.758 9.153 1.00 32.23 H new ATOM 0 HD12 LEU A 39 49.021 30.484 9.493 1.00 32.23 H new ATOM 0 HD13 LEU A 39 49.808 29.246 10.501 1.00 32.23 H new ATOM 0 HD21 LEU A 39 47.354 27.391 10.657 1.00 72.11 H new ATOM 0 HD22 LEU A 39 48.353 27.827 12.063 1.00 72.11 H new ATOM 0 HD23 LEU A 39 46.598 28.121 12.093 1.00 72.11 H new ATOM 618 N LEU A 40 50.523 32.217 13.124 1.00 11.30 N ATOM 619 CA LEU A 40 51.654 33.074 12.783 1.00 34.32 C ATOM 620 C LEU A 40 52.970 32.436 13.216 1.00 33.04 C ATOM 621 O LEU A 40 53.899 32.307 12.420 1.00 72.52 O ATOM 622 CB LEU A 40 51.497 34.445 13.443 1.00 51.15 C ATOM 623 CG LEU A 40 51.264 35.623 12.495 1.00 34.52 C ATOM 624 CD1 LEU A 40 52.492 35.865 11.632 1.00 60.41 C ATOM 625 CD2 LEU A 40 50.039 35.374 11.626 1.00 25.53 C ATOM 0 H LEU A 40 49.943 32.568 13.886 1.00 11.30 H new ATOM 0 HA LEU A 40 51.671 33.199 11.700 1.00 34.32 H new ATOM 0 HB2 LEU A 40 50.662 34.396 14.142 1.00 51.15 H new ATOM 0 HB3 LEU A 40 52.393 34.648 14.030 1.00 51.15 H new ATOM 0 HG LEU A 40 51.085 36.516 13.093 1.00 34.52 H new ATOM 0 HD11 LEU A 40 52.307 36.707 10.964 1.00 60.41 H new ATOM 0 HD12 LEU A 40 53.347 36.089 12.270 1.00 60.41 H new ATOM 0 HD13 LEU A 40 52.703 34.973 11.042 1.00 60.41 H new ATOM 0 HD21 LEU A 40 49.888 36.222 10.958 1.00 25.53 H new ATOM 0 HD22 LEU A 40 50.189 34.470 11.036 1.00 25.53 H new ATOM 0 HD23 LEU A 40 49.161 35.252 12.261 1.00 25.53 H new ATOM 637 N GLN A 41 53.040 32.038 14.483 1.00 70.04 N ATOM 638 CA GLN A 41 54.242 31.412 15.020 1.00 1.25 C ATOM 639 C GLN A 41 54.464 30.037 14.400 1.00 31.31 C ATOM 640 O GLN A 41 55.588 29.538 14.358 1.00 42.34 O ATOM 641 CB GLN A 41 54.141 31.288 16.542 1.00 50.32 C ATOM 642 CG GLN A 41 54.012 32.625 17.254 1.00 44.22 C ATOM 643 CD GLN A 41 55.261 33.476 17.127 1.00 15.30 C ATOM 644 OE1 GLN A 41 56.372 33.009 17.376 1.00 43.31 O ATOM 645 NE2 GLN A 41 55.083 34.733 16.738 1.00 41.51 N ATOM 0 H GLN A 41 52.279 32.138 15.155 1.00 70.04 H new ATOM 0 HA GLN A 41 55.093 32.045 14.769 1.00 1.25 H new ATOM 0 HB2 GLN A 41 53.280 30.668 16.791 1.00 50.32 H new ATOM 0 HB3 GLN A 41 55.025 30.771 16.916 1.00 50.32 H new ATOM 0 HG2 GLN A 41 53.162 33.170 16.844 1.00 44.22 H new ATOM 0 HG3 GLN A 41 53.801 32.452 18.309 1.00 44.22 H new ATOM 0 HE21 GLN A 41 54.143 35.078 16.542 1.00 41.51 H new ATOM 0 HE22 GLN A 41 55.886 35.354 16.635 1.00 41.51 H new ATOM 654 N ALA A 42 53.384 29.428 13.920 1.00 1.35 N ATOM 655 CA ALA A 42 53.461 28.111 13.301 1.00 42.11 C ATOM 656 C ALA A 42 53.847 28.218 11.830 1.00 41.34 C ATOM 657 O ALA A 42 54.565 27.369 11.303 1.00 22.11 O ATOM 658 CB ALA A 42 52.135 27.380 13.449 1.00 62.21 C ATOM 0 H ALA A 42 52.445 29.826 13.948 1.00 1.35 H new ATOM 0 HA ALA A 42 54.236 27.541 13.813 1.00 42.11 H new ATOM 0 HB1 ALA A 42 52.207 26.398 12.982 1.00 62.21 H new ATOM 0 HB2 ALA A 42 51.900 27.263 14.507 1.00 62.21 H new ATOM 0 HB3 ALA A 42 51.346 27.955 12.964 1.00 62.21 H new ATOM 664 N ALA A 43 53.365 29.267 11.171 1.00 11.10 N ATOM 665 CA ALA A 43 53.661 29.485 9.761 1.00 53.45 C ATOM 666 C ALA A 43 55.015 30.164 9.582 1.00 14.13 C ATOM 667 O ALA A 43 55.636 30.062 8.525 1.00 64.43 O ATOM 668 CB ALA A 43 52.562 30.316 9.113 1.00 5.14 C ATOM 0 H ALA A 43 52.768 29.979 11.592 1.00 11.10 H new ATOM 0 HA ALA A 43 53.704 28.513 9.270 1.00 53.45 H new ATOM 0 HB1 ALA A 43 52.796 30.471 8.060 1.00 5.14 H new ATOM 0 HB2 ALA A 43 51.610 29.792 9.200 1.00 5.14 H new ATOM 0 HB3 ALA A 43 52.492 31.281 9.615 1.00 5.14 H new ATOM 674 N ARG A 44 55.465 30.858 10.623 1.00 62.35 N ATOM 675 CA ARG A 44 56.745 31.555 10.579 1.00 32.14 C ATOM 676 C ARG A 44 57.903 30.575 10.741 1.00 5.33 C ATOM 677 O ARG A 44 59.003 30.859 10.268 1.00 13.31 O ATOM 678 CB ARG A 44 56.807 32.620 11.676 1.00 54.13 C ATOM 679 CG ARG A 44 58.208 33.149 11.933 1.00 23.42 C ATOM 680 CD ARG A 44 58.189 34.625 12.296 1.00 50.32 C ATOM 681 NE ARG A 44 58.861 35.445 11.291 1.00 72.54 N ATOM 682 CZ ARG A 44 60.181 35.503 11.153 1.00 13.41 C ATOM 683 NH1 ARG A 44 60.966 34.795 11.952 1.00 21.52 N ATOM 684 NH2 ARG A 44 60.718 36.272 10.214 1.00 15.44 N ATOM 0 H ARG A 44 54.963 30.952 11.506 1.00 62.35 H new ATOM 0 HA ARG A 44 56.834 32.039 9.606 1.00 32.14 H new ATOM 0 HB2 ARG A 44 56.159 33.452 11.400 1.00 54.13 H new ATOM 0 HB3 ARG A 44 56.411 32.200 12.601 1.00 54.13 H new ATOM 0 HG2 ARG A 44 58.670 32.581 12.740 1.00 23.42 H new ATOM 0 HG3 ARG A 44 58.823 33.000 11.045 1.00 23.42 H new ATOM 0 HD2 ARG A 44 57.157 34.958 12.405 1.00 50.32 H new ATOM 0 HD3 ARG A 44 58.673 34.767 13.262 1.00 50.32 H new ATOM 0 HE ARG A 44 58.285 36.003 10.661 1.00 72.54 H new ATOM 0 HH11 ARG A 44 60.557 34.203 12.675 1.00 21.52 H new ATOM 0 HH12 ARG A 44 61.979 34.842 11.844 1.00 21.52 H new ATOM 0 HH21 ARG A 44 60.117 36.819 9.598 1.00 15.44 H new ATOM 0 HH22 ARG A 44 61.732 36.316 10.109 1.00 15.44 H new