USER MOD reduce.3.24.130724 H: found=0, std=0, add=252, rem=0, adj=4 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 Set 1.1: A 34 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Set 1.2: A 38 LYS NZ :NH3+ 179:sc= 0 (180deg=0) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=-0.038) USER MOD Single : A 20 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 23 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 35 HIS : no HE2:sc= -0.583 K(o=-0.58,f=-2.5!) USER MOD Single : A 41 GLN : amide:sc= 0 K(o=0,f=-0.71) USER MOD ----------------------------------------------------------------- ATOM 195 N PHE A 14 15.178 17.184 10.134 1.00 23.44 N ATOM 196 CA PHE A 14 15.836 17.538 11.386 1.00 5.24 C ATOM 197 C PHE A 14 17.353 17.541 11.222 1.00 64.22 C ATOM 198 O PHE A 14 18.052 18.366 11.812 1.00 22.21 O ATOM 199 CB PHE A 14 15.434 16.561 12.493 1.00 10.43 C ATOM 200 CG PHE A 14 15.824 17.021 13.869 1.00 31.21 C ATOM 201 CD1 PHE A 14 15.355 18.224 14.371 1.00 41.32 C ATOM 202 CD2 PHE A 14 16.659 16.249 14.661 1.00 73.00 C ATOM 203 CE1 PHE A 14 15.713 18.650 15.636 1.00 21.41 C ATOM 204 CE2 PHE A 14 17.020 16.669 15.927 1.00 32.14 C ATOM 205 CZ PHE A 14 16.545 17.870 16.416 1.00 44.41 C ATOM 0 HA PHE A 14 15.516 18.542 11.663 1.00 5.24 H new ATOM 0 HB2 PHE A 14 14.355 16.412 12.461 1.00 10.43 H new ATOM 0 HB3 PHE A 14 15.896 15.593 12.298 1.00 10.43 H new ATOM 0 HD1 PHE A 14 14.702 18.836 13.767 1.00 41.32 H new ATOM 0 HD2 PHE A 14 17.032 15.308 14.284 1.00 73.00 H new ATOM 0 HE1 PHE A 14 15.343 19.591 16.014 1.00 21.41 H new ATOM 0 HE2 PHE A 14 17.673 16.059 16.533 1.00 32.14 H new ATOM 0 HZ PHE A 14 16.823 18.199 17.406 1.00 44.41 H new ATOM 215 N LEU A 15 17.856 16.612 10.416 1.00 25.02 N ATOM 216 CA LEU A 15 19.291 16.505 10.173 1.00 11.41 C ATOM 217 C LEU A 15 19.870 17.846 9.734 1.00 51.52 C ATOM 218 O LEU A 15 20.973 18.219 10.133 1.00 74.35 O ATOM 219 CB LEU A 15 19.570 15.443 9.108 1.00 2.15 C ATOM 220 CG LEU A 15 20.222 14.152 9.604 1.00 71.42 C ATOM 221 CD1 LEU A 15 20.376 13.159 8.462 1.00 50.44 C ATOM 222 CD2 LEU A 15 21.571 14.446 10.243 1.00 43.04 C ATOM 0 H LEU A 15 17.292 15.922 9.920 1.00 25.02 H new ATOM 0 HA LEU A 15 19.772 16.210 11.106 1.00 11.41 H new ATOM 0 HB2 LEU A 15 18.628 15.188 8.622 1.00 2.15 H new ATOM 0 HB3 LEU A 15 20.213 15.882 8.345 1.00 2.15 H new ATOM 0 HG LEU A 15 19.574 13.708 10.360 1.00 71.42 H new ATOM 0 HD11 LEU A 15 20.842 12.246 8.834 1.00 50.44 H new ATOM 0 HD12 LEU A 15 19.395 12.924 8.050 1.00 50.44 H new ATOM 0 HD13 LEU A 15 21.002 13.594 7.683 1.00 50.44 H new ATOM 0 HD21 LEU A 15 22.020 13.515 10.590 1.00 43.04 H new ATOM 0 HD22 LEU A 15 22.227 14.914 9.509 1.00 43.04 H new ATOM 0 HD23 LEU A 15 21.434 15.120 11.089 1.00 43.04 H new ATOM 234 N GLY A 16 19.116 18.570 8.911 1.00 65.33 N ATOM 235 CA GLY A 16 19.570 19.862 8.433 1.00 44.53 C ATOM 236 C GLY A 16 19.997 20.781 9.561 1.00 61.42 C ATOM 237 O GLY A 16 21.171 21.134 9.672 1.00 31.15 O ATOM 0 H GLY A 16 18.199 18.284 8.567 1.00 65.33 H new ATOM 0 HA2 GLY A 16 20.406 19.719 7.749 1.00 44.53 H new ATOM 0 HA3 GLY A 16 18.770 20.337 7.865 1.00 44.53 H new ATOM 241 N SER A 17 19.041 21.170 10.399 1.00 64.43 N ATOM 242 CA SER A 17 19.323 22.057 11.521 1.00 43.22 C ATOM 243 C SER A 17 20.483 21.524 12.357 1.00 34.02 C ATOM 244 O SER A 17 21.244 22.292 12.943 1.00 10.14 O ATOM 245 CB SER A 17 18.079 22.218 12.397 1.00 62.24 C ATOM 246 OG SER A 17 18.240 23.279 13.322 1.00 42.25 O ATOM 0 H SER A 17 18.065 20.885 10.322 1.00 64.43 H new ATOM 0 HA SER A 17 19.604 23.031 11.120 1.00 43.22 H new ATOM 0 HB2 SER A 17 17.210 22.409 11.768 1.00 62.24 H new ATOM 0 HB3 SER A 17 17.886 21.289 12.934 1.00 62.24 H new ATOM 0 HG SER A 17 17.431 23.362 13.869 1.00 42.25 H new ATOM 252 N ASN A 18 20.609 20.202 12.407 1.00 30.20 N ATOM 253 CA ASN A 18 21.675 19.564 13.172 1.00 55.21 C ATOM 254 C ASN A 18 23.035 19.825 12.532 1.00 54.22 C ATOM 255 O ASN A 18 23.966 20.285 13.193 1.00 52.44 O ATOM 256 CB ASN A 18 21.427 18.058 13.273 1.00 33.23 C ATOM 257 CG ASN A 18 21.474 17.559 14.705 1.00 52.23 C ATOM 258 OD1 ASN A 18 22.396 17.878 15.455 1.00 42.51 O ATOM 259 ND2 ASN A 18 20.476 16.772 15.090 1.00 64.42 N ATOM 0 H ASN A 18 19.987 19.552 11.927 1.00 30.20 H new ATOM 0 HA ASN A 18 21.676 19.993 14.174 1.00 55.21 H new ATOM 0 HB2 ASN A 18 20.454 17.823 12.841 1.00 33.23 H new ATOM 0 HB3 ASN A 18 22.175 17.529 12.682 1.00 33.23 H new ATOM 0 HD21 ASN A 18 20.453 16.406 16.042 1.00 64.42 H new ATOM 0 HD22 ASN A 18 19.732 16.534 14.434 1.00 64.42 H new ATOM 266 N VAL A 19 23.142 19.528 11.240 1.00 14.45 N ATOM 267 CA VAL A 19 24.387 19.732 10.510 1.00 52.22 C ATOM 268 C VAL A 19 24.879 21.168 10.652 1.00 13.21 C ATOM 269 O VAL A 19 26.077 21.435 10.569 1.00 0.41 O ATOM 270 CB VAL A 19 24.220 19.404 9.014 1.00 1.12 C ATOM 271 CG1 VAL A 19 25.561 19.476 8.299 1.00 74.40 C ATOM 272 CG2 VAL A 19 23.585 18.033 8.838 1.00 53.24 C ATOM 0 H VAL A 19 22.381 19.146 10.678 1.00 14.45 H new ATOM 0 HA VAL A 19 25.123 19.055 10.944 1.00 52.22 H new ATOM 0 HB VAL A 19 23.558 20.146 8.568 1.00 1.12 H new ATOM 0 HG11 VAL A 19 25.424 19.241 7.243 1.00 74.40 H new ATOM 0 HG12 VAL A 19 25.972 20.481 8.397 1.00 74.40 H new ATOM 0 HG13 VAL A 19 26.249 18.757 8.744 1.00 74.40 H new ATOM 0 HG21 VAL A 19 23.474 17.817 7.775 1.00 53.24 H new ATOM 0 HG22 VAL A 19 24.220 17.276 9.298 1.00 53.24 H new ATOM 0 HG23 VAL A 19 22.605 18.022 9.315 1.00 53.24 H new ATOM 282 N MET A 20 23.945 22.089 10.867 1.00 11.13 N ATOM 283 CA MET A 20 24.284 23.499 11.023 1.00 21.20 C ATOM 284 C MET A 20 24.728 23.797 12.452 1.00 61.43 C ATOM 285 O MET A 20 25.638 24.594 12.674 1.00 0.42 O ATOM 286 CB MET A 20 23.087 24.377 10.655 1.00 13.22 C ATOM 287 CG MET A 20 23.364 25.866 10.782 1.00 53.41 C ATOM 288 SD MET A 20 21.854 26.850 10.859 1.00 22.44 S ATOM 289 CE MET A 20 21.600 27.216 9.125 1.00 54.32 C ATOM 0 H MET A 20 22.948 21.884 10.937 1.00 11.13 H new ATOM 0 HA MET A 20 25.111 23.724 10.350 1.00 21.20 H new ATOM 0 HB2 MET A 20 22.787 24.158 9.630 1.00 13.22 H new ATOM 0 HB3 MET A 20 22.245 24.116 11.296 1.00 13.22 H new ATOM 0 HG2 MET A 20 23.956 26.046 11.679 1.00 53.41 H new ATOM 0 HG3 MET A 20 23.964 26.194 9.933 1.00 53.41 H new ATOM 0 HE1 MET A 20 20.701 27.821 9.009 1.00 54.32 H new ATOM 0 HE2 MET A 20 22.459 27.765 8.739 1.00 54.32 H new ATOM 0 HE3 MET A 20 21.486 26.285 8.570 1.00 54.32 H new ATOM 299 N GLU A 21 24.079 23.150 13.415 1.00 4.23 N ATOM 300 CA GLU A 21 24.408 23.348 14.822 1.00 20.11 C ATOM 301 C GLU A 21 25.781 22.766 15.147 1.00 33.22 C ATOM 302 O GLU A 21 26.484 23.262 16.027 1.00 54.02 O ATOM 303 CB GLU A 21 23.344 22.703 15.713 1.00 63.31 C ATOM 304 CG GLU A 21 23.722 22.667 17.184 1.00 2.52 C ATOM 305 CD GLU A 21 22.609 23.167 18.085 1.00 41.25 C ATOM 306 OE1 GLU A 21 21.515 22.565 18.067 1.00 44.23 O ATOM 307 OE2 GLU A 21 22.833 24.161 18.807 1.00 33.14 O ATOM 0 H GLU A 21 23.324 22.485 13.247 1.00 4.23 H new ATOM 0 HA GLU A 21 24.432 24.420 15.016 1.00 20.11 H new ATOM 0 HB2 GLU A 21 22.408 23.250 15.600 1.00 63.31 H new ATOM 0 HB3 GLU A 21 23.162 21.685 15.368 1.00 63.31 H new ATOM 0 HG2 GLU A 21 23.980 21.646 17.464 1.00 2.52 H new ATOM 0 HG3 GLU A 21 24.613 23.275 17.341 1.00 2.52 H new ATOM 314 N GLU A 22 26.154 21.710 14.431 1.00 40.02 N ATOM 315 CA GLU A 22 27.442 21.060 14.644 1.00 35.53 C ATOM 316 C GLU A 22 28.566 21.846 13.976 1.00 32.12 C ATOM 317 O GLU A 22 29.681 21.912 14.491 1.00 24.54 O ATOM 318 CB GLU A 22 27.412 19.629 14.101 1.00 52.52 C ATOM 319 CG GLU A 22 27.104 19.549 12.615 1.00 12.20 C ATOM 320 CD GLU A 22 27.161 18.130 12.083 1.00 5.41 C ATOM 321 OE1 GLU A 22 27.088 17.188 12.899 1.00 2.05 O ATOM 322 OE2 GLU A 22 27.280 17.962 10.852 1.00 50.25 O ATOM 0 H GLU A 22 25.583 21.287 13.699 1.00 40.02 H new ATOM 0 HA GLU A 22 27.632 21.030 15.717 1.00 35.53 H new ATOM 0 HB2 GLU A 22 28.376 19.157 14.290 1.00 52.52 H new ATOM 0 HB3 GLU A 22 26.664 19.056 14.650 1.00 52.52 H new ATOM 0 HG2 GLU A 22 26.113 19.963 12.430 1.00 12.20 H new ATOM 0 HG3 GLU A 22 27.815 20.167 12.067 1.00 12.20 H new ATOM 329 N GLN A 23 28.262 22.440 12.826 1.00 24.35 N ATOM 330 CA GLN A 23 29.247 23.220 12.087 1.00 4.32 C ATOM 331 C GLN A 23 29.339 24.641 12.635 1.00 31.32 C ATOM 332 O GLN A 23 30.355 25.316 12.471 1.00 62.34 O ATOM 333 CB GLN A 23 28.889 23.257 10.601 1.00 60.34 C ATOM 334 CG GLN A 23 30.018 22.800 9.691 1.00 3.12 C ATOM 335 CD GLN A 23 29.812 23.220 8.249 1.00 24.01 C ATOM 336 OE1 GLN A 23 30.536 24.069 7.728 1.00 0.44 O ATOM 337 NE2 GLN A 23 28.822 22.625 7.595 1.00 55.51 N ATOM 0 H GLN A 23 27.342 22.396 12.387 1.00 24.35 H new ATOM 0 HA GLN A 23 30.218 22.740 12.208 1.00 4.32 H new ATOM 0 HB2 GLN A 23 28.017 22.625 10.430 1.00 60.34 H new ATOM 0 HB3 GLN A 23 28.604 24.273 10.330 1.00 60.34 H new ATOM 0 HG2 GLN A 23 30.960 23.210 10.054 1.00 3.12 H new ATOM 0 HG3 GLN A 23 30.103 21.714 9.741 1.00 3.12 H new ATOM 0 HE21 GLN A 23 28.247 21.927 8.066 1.00 55.51 H new ATOM 0 HE22 GLN A 23 28.637 22.866 6.621 1.00 55.51 H new ATOM 346 N ASP A 24 28.271 25.088 13.287 1.00 60.05 N ATOM 347 CA ASP A 24 28.231 26.428 13.860 1.00 51.33 C ATOM 348 C ASP A 24 28.984 26.475 15.185 1.00 3.23 C ATOM 349 O ASP A 24 29.482 27.526 15.592 1.00 64.12 O ATOM 350 CB ASP A 24 26.783 26.875 14.066 1.00 73.13 C ATOM 351 CG ASP A 24 26.681 28.319 14.517 1.00 74.34 C ATOM 352 OD1 ASP A 24 27.268 29.193 13.845 1.00 11.24 O ATOM 353 OD2 ASP A 24 26.013 28.574 15.540 1.00 13.41 O ATOM 0 H ASP A 24 27.422 24.542 13.432 1.00 60.05 H new ATOM 0 HA ASP A 24 28.717 27.109 13.162 1.00 51.33 H new ATOM 0 HB2 ASP A 24 26.231 26.748 13.135 1.00 73.13 H new ATOM 0 HB3 ASP A 24 26.309 26.232 14.807 1.00 73.13 H new ATOM 358 N LEU A 25 29.063 25.331 15.856 1.00 50.21 N ATOM 359 CA LEU A 25 29.755 25.241 17.137 1.00 12.30 C ATOM 360 C LEU A 25 31.250 25.017 16.934 1.00 32.50 C ATOM 361 O LEU A 25 32.066 25.416 17.765 1.00 70.33 O ATOM 362 CB LEU A 25 29.167 24.107 17.978 1.00 14.12 C ATOM 363 CG LEU A 25 28.283 24.531 19.152 1.00 24.33 C ATOM 364 CD1 LEU A 25 29.092 25.316 20.173 1.00 45.44 C ATOM 365 CD2 LEU A 25 27.100 25.352 18.661 1.00 62.33 C ATOM 0 H LEU A 25 28.656 24.453 15.534 1.00 50.21 H new ATOM 0 HA LEU A 25 29.616 26.185 17.664 1.00 12.30 H new ATOM 0 HB2 LEU A 25 28.582 23.462 17.323 1.00 14.12 H new ATOM 0 HB3 LEU A 25 29.989 23.506 18.367 1.00 14.12 H new ATOM 0 HG LEU A 25 27.900 23.633 19.635 1.00 24.33 H new ATOM 0 HD11 LEU A 25 28.447 25.609 21.001 1.00 45.44 H new ATOM 0 HD12 LEU A 25 29.905 24.694 20.549 1.00 45.44 H new ATOM 0 HD13 LEU A 25 29.505 26.208 19.702 1.00 45.44 H new ATOM 0 HD21 LEU A 25 26.483 25.645 19.510 1.00 62.33 H new ATOM 0 HD22 LEU A 25 27.463 26.245 18.152 1.00 62.33 H new ATOM 0 HD23 LEU A 25 26.506 24.756 17.969 1.00 62.33 H new ATOM 377 N ARG A 26 31.601 24.377 15.823 1.00 23.13 N ATOM 378 CA ARG A 26 32.998 24.100 15.511 1.00 41.24 C ATOM 379 C ARG A 26 33.625 25.264 14.749 1.00 65.24 C ATOM 380 O ARG A 26 34.827 25.511 14.853 1.00 11.51 O ATOM 381 CB ARG A 26 33.114 22.816 14.687 1.00 13.03 C ATOM 382 CG ARG A 26 32.567 22.947 13.275 1.00 31.41 C ATOM 383 CD ARG A 26 33.685 23.112 12.258 1.00 61.22 C ATOM 384 NE ARG A 26 33.941 21.877 11.521 1.00 40.35 N ATOM 385 CZ ARG A 26 34.558 21.838 10.345 1.00 43.00 C ATOM 386 NH1 ARG A 26 34.981 22.959 9.777 1.00 71.25 N ATOM 387 NH2 ARG A 26 34.754 20.676 9.736 1.00 64.42 N ATOM 0 H ARG A 26 30.938 24.041 15.125 1.00 23.13 H new ATOM 0 HA ARG A 26 33.536 23.970 16.450 1.00 41.24 H new ATOM 0 HB2 ARG A 26 34.162 22.521 14.636 1.00 13.03 H new ATOM 0 HB3 ARG A 26 32.582 22.015 15.201 1.00 13.03 H new ATOM 0 HG2 ARG A 26 31.977 22.064 13.029 1.00 31.41 H new ATOM 0 HG3 ARG A 26 31.896 23.804 13.222 1.00 31.41 H new ATOM 0 HD2 ARG A 26 33.423 23.905 11.557 1.00 61.22 H new ATOM 0 HD3 ARG A 26 34.596 23.425 12.768 1.00 61.22 H new ATOM 0 HE ARG A 26 33.629 20.997 11.932 1.00 40.35 H new ATOM 0 HH11 ARG A 26 34.833 23.854 10.243 1.00 71.25 H new ATOM 0 HH12 ARG A 26 35.454 22.926 8.874 1.00 71.25 H new ATOM 0 HH21 ARG A 26 34.431 19.812 10.171 1.00 64.42 H new ATOM 0 HH22 ARG A 26 35.228 20.647 8.833 1.00 64.42 H new ATOM 401 N ASP A 27 32.805 25.974 13.983 1.00 75.34 N ATOM 402 CA ASP A 27 33.278 27.112 13.203 1.00 24.43 C ATOM 403 C ASP A 27 33.911 28.164 14.108 1.00 5.01 C ATOM 404 O ASP A 27 34.978 28.699 13.803 1.00 71.33 O ATOM 405 CB ASP A 27 32.126 27.729 12.410 1.00 14.44 C ATOM 406 CG ASP A 27 32.442 29.130 11.925 1.00 1.53 C ATOM 407 OD1 ASP A 27 33.613 29.386 11.574 1.00 74.25 O ATOM 408 OD2 ASP A 27 31.519 29.972 11.898 1.00 24.02 O ATOM 0 H ASP A 27 31.808 25.782 13.885 1.00 75.34 H new ATOM 0 HA ASP A 27 34.036 26.754 12.506 1.00 24.43 H new ATOM 0 HB2 ASP A 27 31.897 27.094 11.554 1.00 14.44 H new ATOM 0 HB3 ASP A 27 31.233 27.757 13.034 1.00 14.44 H new ATOM 413 N ILE A 28 33.247 28.457 15.221 1.00 62.01 N ATOM 414 CA ILE A 28 33.745 29.445 16.169 1.00 3.35 C ATOM 415 C ILE A 28 35.151 29.093 16.643 1.00 3.10 C ATOM 416 O ILE A 28 35.923 29.967 17.036 1.00 53.32 O ATOM 417 CB ILE A 28 32.819 29.567 17.394 1.00 51.43 C ATOM 418 CG1 ILE A 28 31.384 29.859 16.948 1.00 24.22 C ATOM 419 CG2 ILE A 28 33.320 30.656 18.331 1.00 51.55 C ATOM 420 CD1 ILE A 28 31.243 31.150 16.174 1.00 52.51 C ATOM 0 H ILE A 28 32.363 28.024 15.488 1.00 62.01 H new ATOM 0 HA ILE A 28 33.769 30.400 15.645 1.00 3.35 H new ATOM 0 HB ILE A 28 32.827 28.620 17.933 1.00 51.43 H new ATOM 0 HG12 ILE A 28 31.029 29.034 16.330 1.00 24.22 H new ATOM 0 HG13 ILE A 28 30.740 29.899 17.827 1.00 24.22 H new ATOM 0 HG21 ILE A 28 32.655 30.730 19.192 1.00 51.55 H new ATOM 0 HG22 ILE A 28 34.326 30.410 18.670 1.00 51.55 H new ATOM 0 HG23 ILE A 28 33.338 31.610 17.804 1.00 51.55 H new ATOM 0 HD11 ILE A 28 30.200 31.292 15.890 1.00 52.51 H new ATOM 0 HD12 ILE A 28 31.567 31.984 16.796 1.00 52.51 H new ATOM 0 HD13 ILE A 28 31.860 31.106 15.277 1.00 52.51 H new ATOM 432 N GLY A 29 35.479 27.805 16.601 1.00 12.02 N ATOM 433 CA GLY A 29 36.793 27.359 17.027 1.00 14.51 C ATOM 434 C GLY A 29 37.828 27.470 15.925 1.00 33.22 C ATOM 435 O GLY A 29 39.024 27.573 16.197 1.00 43.41 O ATOM 0 H GLY A 29 34.858 27.062 16.280 1.00 12.02 H new ATOM 0 HA2 GLY A 29 37.114 27.951 17.884 1.00 14.51 H new ATOM 0 HA3 GLY A 29 36.731 26.323 17.360 1.00 14.51 H new ATOM 439 N ILE A 30 37.368 27.446 14.679 1.00 74.10 N ATOM 440 CA ILE A 30 38.263 27.543 13.533 1.00 53.43 C ATOM 441 C ILE A 30 38.368 28.982 13.038 1.00 11.13 C ATOM 442 O ILE A 30 39.248 29.313 12.244 1.00 52.52 O ATOM 443 CB ILE A 30 37.791 26.647 12.373 1.00 64.15 C ATOM 444 CG1 ILE A 30 37.505 25.231 12.877 1.00 64.01 C ATOM 445 CG2 ILE A 30 38.835 26.620 11.266 1.00 3.11 C ATOM 446 CD1 ILE A 30 36.924 24.319 11.820 1.00 72.24 C ATOM 0 H ILE A 30 36.381 27.360 14.437 1.00 74.10 H new ATOM 0 HA ILE A 30 39.243 27.204 13.868 1.00 53.43 H new ATOM 0 HB ILE A 30 36.868 27.061 11.966 1.00 64.15 H new ATOM 0 HG12 ILE A 30 38.430 24.794 13.253 1.00 64.01 H new ATOM 0 HG13 ILE A 30 36.813 25.286 13.718 1.00 64.01 H new ATOM 0 HG21 ILE A 30 38.487 25.983 10.453 1.00 3.11 H new ATOM 0 HG22 ILE A 30 38.994 27.631 10.891 1.00 3.11 H new ATOM 0 HG23 ILE A 30 39.772 26.227 11.659 1.00 3.11 H new ATOM 0 HD11 ILE A 30 36.747 23.332 12.248 1.00 72.24 H new ATOM 0 HD12 ILE A 30 35.982 24.733 11.460 1.00 72.24 H new ATOM 0 HD13 ILE A 30 37.624 24.233 10.989 1.00 72.24 H new ATOM 458 N SER A 31 37.466 29.834 13.515 1.00 34.54 N ATOM 459 CA SER A 31 37.455 31.237 13.121 1.00 43.25 C ATOM 460 C SER A 31 37.888 32.131 14.279 1.00 34.43 C ATOM 461 O SER A 31 37.947 33.353 14.146 1.00 2.13 O ATOM 462 CB SER A 31 36.061 31.644 12.641 1.00 74.21 C ATOM 463 OG SER A 31 36.071 31.974 11.263 1.00 63.11 O ATOM 0 H SER A 31 36.733 29.576 14.176 1.00 34.54 H new ATOM 0 HA SER A 31 38.164 31.364 12.303 1.00 43.25 H new ATOM 0 HB2 SER A 31 35.360 30.828 12.817 1.00 74.21 H new ATOM 0 HB3 SER A 31 35.709 32.498 13.220 1.00 74.21 H new ATOM 0 HG SER A 31 35.168 32.229 10.981 1.00 63.11 H new ATOM 469 N ASP A 32 38.188 31.511 15.415 1.00 0.13 N ATOM 470 CA ASP A 32 38.616 32.249 16.598 1.00 20.44 C ATOM 471 C ASP A 32 39.748 33.213 16.258 1.00 52.04 C ATOM 472 O ASP A 32 40.483 33.028 15.287 1.00 12.13 O ATOM 473 CB ASP A 32 39.066 31.281 17.694 1.00 65.34 C ATOM 474 CG ASP A 32 38.164 31.324 18.911 1.00 22.41 C ATOM 475 OD1 ASP A 32 36.962 31.623 18.749 1.00 24.22 O ATOM 476 OD2 ASP A 32 38.660 31.057 20.026 1.00 54.21 O ATOM 0 H ASP A 32 38.143 30.500 15.542 1.00 0.13 H new ATOM 0 HA ASP A 32 37.767 32.828 16.961 1.00 20.44 H new ATOM 0 HB2 ASP A 32 39.084 30.267 17.294 1.00 65.34 H new ATOM 0 HB3 ASP A 32 40.086 31.524 17.993 1.00 65.34 H new ATOM 481 N PRO A 33 39.892 34.268 17.073 1.00 40.32 N ATOM 482 CA PRO A 33 40.932 35.283 16.878 1.00 54.25 C ATOM 483 C PRO A 33 42.329 34.745 17.166 1.00 32.05 C ATOM 484 O PRO A 33 43.259 34.961 16.390 1.00 1.14 O ATOM 485 CB PRO A 33 40.559 36.372 17.887 1.00 73.21 C ATOM 486 CG PRO A 33 39.792 35.659 18.947 1.00 55.14 C ATOM 487 CD PRO A 33 39.052 34.552 18.248 1.00 33.34 C ATOM 0 HA PRO A 33 40.970 35.634 15.847 1.00 54.25 H new ATOM 0 HB2 PRO A 33 41.447 36.853 18.297 1.00 73.21 H new ATOM 0 HB3 PRO A 33 39.959 37.154 17.422 1.00 73.21 H new ATOM 0 HG2 PRO A 33 40.460 35.261 19.711 1.00 55.14 H new ATOM 0 HG3 PRO A 33 39.100 36.335 19.449 1.00 55.14 H new ATOM 0 HD2 PRO A 33 38.945 33.675 18.886 1.00 33.34 H new ATOM 0 HD3 PRO A 33 38.047 34.861 17.959 1.00 33.34 H new ATOM 495 N GLN A 34 42.468 34.043 18.287 1.00 53.43 N ATOM 496 CA GLN A 34 43.752 33.475 18.677 1.00 23.30 C ATOM 497 C GLN A 34 44.340 32.632 17.550 1.00 51.45 C ATOM 498 O GLN A 34 45.558 32.485 17.441 1.00 74.24 O ATOM 499 CB GLN A 34 43.595 32.622 19.938 1.00 51.55 C ATOM 500 CG GLN A 34 43.335 33.437 21.194 1.00 14.32 C ATOM 501 CD GLN A 34 44.241 33.043 22.344 1.00 60.24 C ATOM 502 OE1 GLN A 34 45.033 33.850 22.830 1.00 12.54 O ATOM 503 NE2 GLN A 34 44.130 31.795 22.784 1.00 14.24 N ATOM 0 H GLN A 34 41.707 33.855 18.940 1.00 53.43 H new ATOM 0 HA GLN A 34 44.436 34.298 18.886 1.00 23.30 H new ATOM 0 HB2 GLN A 34 42.773 31.921 19.793 1.00 51.55 H new ATOM 0 HB3 GLN A 34 44.498 32.029 20.080 1.00 51.55 H new ATOM 0 HG2 GLN A 34 43.476 34.495 20.972 1.00 14.32 H new ATOM 0 HG3 GLN A 34 42.295 33.310 21.496 1.00 14.32 H new ATOM 0 HE21 GLN A 34 43.460 31.159 22.351 1.00 14.24 H new ATOM 0 HE22 GLN A 34 44.715 31.472 23.555 1.00 14.24 H new ATOM 512 N HIS A 35 43.467 32.081 16.712 1.00 13.24 N ATOM 513 CA HIS A 35 43.899 31.253 15.592 1.00 5.23 C ATOM 514 C HIS A 35 44.955 31.974 14.760 1.00 44.22 C ATOM 515 O HIS A 35 45.861 31.347 14.210 1.00 21.04 O ATOM 516 CB HIS A 35 42.705 30.883 14.713 1.00 52.33 C ATOM 517 CG HIS A 35 42.712 29.455 14.262 1.00 21.02 C ATOM 518 ND1 HIS A 35 41.603 28.825 13.738 1.00 11.42 N ATOM 519 CD2 HIS A 35 43.703 28.533 14.258 1.00 1.01 C ATOM 520 CE1 HIS A 35 41.911 27.578 13.433 1.00 73.51 C ATOM 521 NE2 HIS A 35 43.180 27.375 13.738 1.00 33.22 N ATOM 0 H HIS A 35 42.456 32.193 16.788 1.00 13.24 H new ATOM 0 HA HIS A 35 44.339 30.341 15.995 1.00 5.23 H new ATOM 0 HB2 HIS A 35 41.785 31.077 15.264 1.00 52.33 H new ATOM 0 HB3 HIS A 35 42.694 31.532 13.837 1.00 52.33 H new ATOM 0 HD1 HIS A 35 40.688 29.255 13.607 1.00 11.42 H new ATOM 0 HD2 HIS A 35 44.717 28.681 14.600 1.00 1.01 H new ATOM 0 HE1 HIS A 35 41.239 26.848 13.006 1.00 73.51 H new ATOM 529 N ARG A 36 44.832 33.294 14.671 1.00 54.44 N ATOM 530 CA ARG A 36 45.774 34.100 13.904 1.00 61.04 C ATOM 531 C ARG A 36 47.167 34.046 14.524 1.00 31.44 C ATOM 532 O ARG A 36 48.170 33.952 13.816 1.00 13.43 O ATOM 533 CB ARG A 36 45.294 35.551 13.828 1.00 61.53 C ATOM 534 CG ARG A 36 45.099 36.054 12.407 1.00 72.12 C ATOM 535 CD ARG A 36 46.313 36.829 11.919 1.00 73.14 C ATOM 536 NE ARG A 36 46.631 36.527 10.526 1.00 70.13 N ATOM 537 CZ ARG A 36 47.542 37.188 9.820 1.00 22.41 C ATOM 538 NH1 ARG A 36 48.222 38.182 10.375 1.00 71.24 N ATOM 539 NH2 ARG A 36 47.775 36.854 8.557 1.00 24.33 N ATOM 0 H ARG A 36 44.089 33.828 15.121 1.00 54.44 H new ATOM 0 HA ARG A 36 45.827 33.689 12.896 1.00 61.04 H new ATOM 0 HB2 ARG A 36 44.352 35.642 14.369 1.00 61.53 H new ATOM 0 HB3 ARG A 36 46.016 36.191 14.335 1.00 61.53 H new ATOM 0 HG2 ARG A 36 44.914 35.210 11.743 1.00 72.12 H new ATOM 0 HG3 ARG A 36 44.217 36.693 12.364 1.00 72.12 H new ATOM 0 HD2 ARG A 36 46.127 37.898 12.025 1.00 73.14 H new ATOM 0 HD3 ARG A 36 47.172 36.591 12.547 1.00 73.14 H new ATOM 0 HE ARG A 36 46.126 35.767 10.070 1.00 70.13 H new ATOM 0 HH11 ARG A 36 48.046 38.441 11.346 1.00 71.24 H new ATOM 0 HH12 ARG A 36 48.921 38.688 9.831 1.00 71.24 H new ATOM 0 HH21 ARG A 36 47.254 36.089 8.127 1.00 24.33 H new ATOM 0 HH22 ARG A 36 48.475 37.362 8.016 1.00 24.33 H new ATOM 553 N ARG A 37 47.221 34.105 15.851 1.00 55.10 N ATOM 554 CA ARG A 37 48.490 34.065 16.567 1.00 71.51 C ATOM 555 C ARG A 37 49.123 32.679 16.474 1.00 54.14 C ATOM 556 O ARG A 37 50.346 32.543 16.454 1.00 41.23 O ATOM 557 CB ARG A 37 48.285 34.445 18.034 1.00 13.42 C ATOM 558 CG ARG A 37 48.013 35.926 18.247 1.00 63.21 C ATOM 559 CD ARG A 37 48.063 36.295 19.721 1.00 1.02 C ATOM 560 NE ARG A 37 48.257 37.729 19.920 1.00 22.21 N ATOM 561 CZ ARG A 37 48.578 38.272 21.089 1.00 23.31 C ATOM 562 NH1 ARG A 37 48.741 37.504 22.158 1.00 50.21 N ATOM 563 NH2 ARG A 37 48.738 39.585 21.191 1.00 51.15 N ATOM 0 H ARG A 37 46.400 34.181 16.452 1.00 55.10 H new ATOM 0 HA ARG A 37 49.163 34.786 16.103 1.00 71.51 H new ATOM 0 HB2 ARG A 37 47.451 33.869 18.437 1.00 13.42 H new ATOM 0 HB3 ARG A 37 49.172 34.162 18.601 1.00 13.42 H new ATOM 0 HG2 ARG A 37 48.748 36.515 17.698 1.00 63.21 H new ATOM 0 HG3 ARG A 37 47.034 36.179 17.840 1.00 63.21 H new ATOM 0 HD2 ARG A 37 47.137 35.984 20.204 1.00 1.02 H new ATOM 0 HD3 ARG A 37 48.873 35.749 20.204 1.00 1.02 H new ATOM 0 HE ARG A 37 48.140 38.347 19.117 1.00 22.21 H new ATOM 0 HH11 ARG A 37 48.620 36.494 22.084 1.00 50.21 H new ATOM 0 HH12 ARG A 37 48.988 37.923 23.055 1.00 50.21 H new ATOM 0 HH21 ARG A 37 48.615 40.179 20.371 1.00 51.15 H new ATOM 0 HH22 ARG A 37 48.984 40.000 22.089 1.00 51.15 H new ATOM 577 N LYS A 38 48.281 31.653 16.417 1.00 32.42 N ATOM 578 CA LYS A 38 48.756 30.277 16.325 1.00 11.13 C ATOM 579 C LYS A 38 49.097 29.915 14.884 1.00 63.44 C ATOM 580 O LYS A 38 49.881 28.998 14.632 1.00 3.30 O ATOM 581 CB LYS A 38 47.698 29.313 16.868 1.00 43.31 C ATOM 582 CG LYS A 38 47.974 28.843 18.286 1.00 41.14 C ATOM 583 CD LYS A 38 46.688 28.677 19.078 1.00 3.32 C ATOM 584 CE LYS A 38 46.363 29.928 19.880 1.00 55.22 C ATOM 585 NZ LYS A 38 46.351 29.661 21.345 1.00 74.33 N ATOM 0 H LYS A 38 47.266 31.748 16.433 1.00 32.42 H new ATOM 0 HA LYS A 38 49.661 30.190 16.927 1.00 11.13 H new ATOM 0 HB2 LYS A 38 46.724 29.802 16.839 1.00 43.31 H new ATOM 0 HB3 LYS A 38 47.638 28.445 16.212 1.00 43.31 H new ATOM 0 HG2 LYS A 38 48.510 27.894 18.258 1.00 41.14 H new ATOM 0 HG3 LYS A 38 48.622 29.561 18.789 1.00 41.14 H new ATOM 0 HD2 LYS A 38 45.866 28.456 18.397 1.00 3.32 H new ATOM 0 HD3 LYS A 38 46.782 27.825 19.752 1.00 3.32 H new ATOM 0 HE2 LYS A 38 47.097 30.702 19.658 1.00 55.22 H new ATOM 0 HE3 LYS A 38 45.391 30.313 19.573 1.00 55.22 H new ATOM 0 HZ1 LYS A 38 46.142 30.542 21.857 1.00 74.33 H new ATOM 0 HZ2 LYS A 38 45.621 28.953 21.563 1.00 74.33 H new ATOM 0 HZ3 LYS A 38 47.281 29.301 21.640 1.00 74.33 H new ATOM 599 N LEU A 39 48.506 30.639 13.940 1.00 11.23 N ATOM 600 CA LEU A 39 48.749 30.395 12.523 1.00 72.23 C ATOM 601 C LEU A 39 49.939 31.209 12.026 1.00 41.11 C ATOM 602 O LEU A 39 50.565 30.865 11.023 1.00 63.23 O ATOM 603 CB LEU A 39 47.503 30.740 11.705 1.00 62.13 C ATOM 604 CG LEU A 39 47.427 30.126 10.306 1.00 3.22 C ATOM 605 CD1 LEU A 39 47.227 28.621 10.394 1.00 51.22 C ATOM 606 CD2 LEU A 39 46.307 30.769 9.502 1.00 42.44 C ATOM 0 H LEU A 39 47.855 31.400 14.131 1.00 11.23 H new ATOM 0 HA LEU A 39 48.978 29.337 12.396 1.00 72.23 H new ATOM 0 HB2 LEU A 39 46.625 30.423 12.267 1.00 62.13 H new ATOM 0 HB3 LEU A 39 47.445 31.824 11.608 1.00 62.13 H new ATOM 0 HG LEU A 39 48.370 30.317 9.794 1.00 3.22 H new ATOM 0 HD11 LEU A 39 47.175 28.201 9.389 1.00 51.22 H new ATOM 0 HD12 LEU A 39 48.063 28.174 10.931 1.00 51.22 H new ATOM 0 HD13 LEU A 39 46.299 28.408 10.924 1.00 51.22 H new ATOM 0 HD21 LEU A 39 46.268 30.320 8.510 1.00 42.44 H new ATOM 0 HD22 LEU A 39 45.356 30.609 10.011 1.00 42.44 H new ATOM 0 HD23 LEU A 39 46.494 31.839 9.409 1.00 42.44 H new ATOM 618 N LEU A 40 50.247 32.289 12.735 1.00 5.21 N ATOM 619 CA LEU A 40 51.365 33.152 12.368 1.00 52.30 C ATOM 620 C LEU A 40 52.695 32.520 12.766 1.00 52.04 C ATOM 621 O LEU A 40 53.674 32.594 12.024 1.00 72.13 O ATOM 622 CB LEU A 40 51.218 34.521 13.035 1.00 42.12 C ATOM 623 CG LEU A 40 52.415 35.463 12.904 1.00 44.21 C ATOM 624 CD1 LEU A 40 51.948 36.894 12.687 1.00 34.11 C ATOM 625 CD2 LEU A 40 53.304 35.371 14.136 1.00 14.51 C ATOM 0 H LEU A 40 49.739 32.588 13.567 1.00 5.21 H new ATOM 0 HA LEU A 40 51.354 33.279 11.285 1.00 52.30 H new ATOM 0 HB2 LEU A 40 50.343 35.016 12.613 1.00 42.12 H new ATOM 0 HB3 LEU A 40 51.017 34.367 14.095 1.00 42.12 H new ATOM 0 HG LEU A 40 52.999 35.158 12.036 1.00 44.21 H new ATOM 0 HD11 LEU A 40 52.814 37.550 12.596 1.00 34.11 H new ATOM 0 HD12 LEU A 40 51.354 36.949 11.775 1.00 34.11 H new ATOM 0 HD13 LEU A 40 51.340 37.211 13.535 1.00 34.11 H new ATOM 0 HD21 LEU A 40 54.151 36.048 14.025 1.00 14.51 H new ATOM 0 HD22 LEU A 40 52.730 35.649 15.020 1.00 14.51 H new ATOM 0 HD23 LEU A 40 53.668 34.350 14.246 1.00 14.51 H new ATOM 637 N GLN A 41 52.721 31.897 13.940 1.00 54.44 N ATOM 638 CA GLN A 41 53.930 31.251 14.434 1.00 22.15 C ATOM 639 C GLN A 41 54.201 29.953 13.681 1.00 42.25 C ATOM 640 O GLN A 41 55.342 29.500 13.596 1.00 20.44 O ATOM 641 CB GLN A 41 53.806 30.968 15.933 1.00 62.14 C ATOM 642 CG GLN A 41 55.047 31.343 16.727 1.00 33.43 C ATOM 643 CD GLN A 41 54.725 31.762 18.148 1.00 21.32 C ATOM 644 OE1 GLN A 41 53.677 31.408 18.690 1.00 64.00 O ATOM 645 NE2 GLN A 41 55.627 32.520 18.761 1.00 61.33 N ATOM 0 H GLN A 41 51.919 31.826 14.566 1.00 54.44 H new ATOM 0 HA GLN A 41 54.768 31.928 14.267 1.00 22.15 H new ATOM 0 HB2 GLN A 41 52.952 31.517 16.329 1.00 62.14 H new ATOM 0 HB3 GLN A 41 53.598 29.908 16.078 1.00 62.14 H new ATOM 0 HG2 GLN A 41 55.730 30.494 16.748 1.00 33.43 H new ATOM 0 HG3 GLN A 41 55.566 32.157 16.221 1.00 33.43 H new ATOM 0 HE21 GLN A 41 56.482 32.790 18.274 1.00 61.33 H new ATOM 0 HE22 GLN A 41 55.465 32.832 19.718 1.00 61.33 H new ATOM 654 N ALA A 42 53.145 29.360 13.134 1.00 14.32 N ATOM 655 CA ALA A 42 53.269 28.116 12.386 1.00 61.40 C ATOM 656 C ALA A 42 53.594 28.386 10.921 1.00 42.01 C ATOM 657 O ALA A 42 54.312 27.617 10.282 1.00 34.43 O ATOM 658 CB ALA A 42 51.990 27.299 12.503 1.00 43.51 C ATOM 0 H ALA A 42 52.193 29.722 13.195 1.00 14.32 H new ATOM 0 HA ALA A 42 54.092 27.545 12.814 1.00 61.40 H new ATOM 0 HB1 ALA A 42 52.097 26.372 11.939 1.00 43.51 H new ATOM 0 HB2 ALA A 42 51.802 27.066 13.551 1.00 43.51 H new ATOM 0 HB3 ALA A 42 51.154 27.873 12.103 1.00 43.51 H new ATOM 664 N ALA A 43 53.061 29.484 10.394 1.00 23.41 N ATOM 665 CA ALA A 43 53.296 29.856 9.004 1.00 22.35 C ATOM 666 C ALA A 43 54.643 30.552 8.843 1.00 41.22 C ATOM 667 O ALA A 43 55.218 30.568 7.754 1.00 32.42 O ATOM 668 CB ALA A 43 52.173 30.750 8.501 1.00 44.34 C ATOM 0 H ALA A 43 52.464 30.131 10.909 1.00 23.41 H new ATOM 0 HA ALA A 43 53.315 28.944 8.407 1.00 22.35 H new ATOM 0 HB1 ALA A 43 52.361 31.020 7.462 1.00 44.34 H new ATOM 0 HB2 ALA A 43 51.225 30.217 8.572 1.00 44.34 H new ATOM 0 HB3 ALA A 43 52.128 31.654 9.109 1.00 44.34 H new ATOM 674 N ARG A 44 55.141 31.128 9.932 1.00 32.03 N ATOM 675 CA ARG A 44 56.420 31.828 9.910 1.00 35.12 C ATOM 676 C ARG A 44 57.581 30.838 9.913 1.00 41.45 C ATOM 677 O ARG A 44 58.659 31.174 9.425 1.00 42.22 O ATOM 678 CB ARG A 44 56.532 32.766 11.113 1.00 4.13 C ATOM 679 CG ARG A 44 57.946 33.266 11.365 1.00 35.14 C ATOM 680 CD ARG A 44 57.946 34.694 11.887 1.00 5.23 C ATOM 681 NE ARG A 44 57.920 34.744 13.347 1.00 71.34 N ATOM 682 CZ ARG A 44 57.863 35.874 14.043 1.00 72.43 C ATOM 683 NH1 ARG A 44 57.826 37.041 13.416 1.00 50.23 N ATOM 684 NH2 ARG A 44 57.842 35.837 15.369 1.00 72.10 N ATOM 0 H ARG A 44 54.678 31.124 10.841 1.00 32.03 H new ATOM 0 HA ARG A 44 56.469 32.416 8.994 1.00 35.12 H new ATOM 0 HB2 ARG A 44 55.875 33.622 10.958 1.00 4.13 H new ATOM 0 HB3 ARG A 44 56.175 32.247 12.003 1.00 4.13 H new ATOM 0 HG2 ARG A 44 58.441 32.614 12.085 1.00 35.14 H new ATOM 0 HG3 ARG A 44 58.521 33.215 10.441 1.00 35.14 H new ATOM 0 HD2 ARG A 44 58.832 35.213 11.522 1.00 5.23 H new ATOM 0 HD3 ARG A 44 57.080 35.225 11.491 1.00 5.23 H new ATOM 0 HE ARG A 44 57.947 33.863 13.860 1.00 71.34 H new ATOM 0 HH11 ARG A 44 57.841 37.073 12.397 1.00 50.23 H new ATOM 0 HH12 ARG A 44 57.782 37.907 13.953 1.00 50.23 H new ATOM 0 HH21 ARG A 44 57.870 34.940 15.855 1.00 72.10 H new ATOM 0 HH22 ARG A 44 57.798 36.705 15.903 1.00 72.10 H new