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 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= 0.253 X(o=0.25,f=0) 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 34 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 35 HIS : no HE2:sc= -0.504 K(o=-0.5,f=-2.9!) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 GLN : amide:sc= 0 K(o=0,f=-0.8) USER MOD ----------------------------------------------------------------- ATOM 195 N PHE A 14 16.435 17.111 8.606 1.00 63.34 N ATOM 196 CA PHE A 14 17.053 17.594 9.835 1.00 43.02 C ATOM 197 C PHE A 14 18.556 17.330 9.828 1.00 43.51 C ATOM 198 O PHE A 14 19.317 17.987 10.541 1.00 34.31 O ATOM 199 CB PHE A 14 16.412 16.923 11.051 1.00 21.12 C ATOM 200 CG PHE A 14 17.187 15.742 11.562 1.00 0.35 C ATOM 201 CD1 PHE A 14 18.178 15.908 12.517 1.00 71.34 C ATOM 202 CD2 PHE A 14 16.925 14.467 11.088 1.00 31.14 C ATOM 203 CE1 PHE A 14 18.893 14.823 12.990 1.00 52.35 C ATOM 204 CE2 PHE A 14 17.636 13.379 11.558 1.00 61.22 C ATOM 205 CZ PHE A 14 18.622 13.557 12.509 1.00 40.35 C ATOM 0 HA PHE A 14 16.891 18.670 9.895 1.00 43.02 H new ATOM 0 HB2 PHE A 14 16.314 17.657 11.851 1.00 21.12 H new ATOM 0 HB3 PHE A 14 15.404 16.600 10.789 1.00 21.12 H new ATOM 0 HD1 PHE A 14 18.394 16.896 12.896 1.00 71.34 H new ATOM 0 HD2 PHE A 14 16.157 14.322 10.343 1.00 31.14 H new ATOM 0 HE1 PHE A 14 19.662 14.965 13.735 1.00 52.35 H new ATOM 0 HE2 PHE A 14 17.421 12.390 11.182 1.00 61.22 H new ATOM 0 HZ PHE A 14 19.180 12.708 12.876 1.00 40.35 H new ATOM 215 N LEU A 15 18.978 16.366 9.018 1.00 32.40 N ATOM 216 CA LEU A 15 20.390 16.014 8.918 1.00 71.55 C ATOM 217 C LEU A 15 21.224 17.222 8.504 1.00 23.34 C ATOM 218 O LEU A 15 22.252 17.516 9.112 1.00 4.25 O ATOM 219 CB LEU A 15 20.582 14.878 7.911 1.00 43.24 C ATOM 220 CG LEU A 15 21.817 14.000 8.117 1.00 42.44 C ATOM 221 CD1 LEU A 15 23.088 14.816 7.937 1.00 0.20 C ATOM 222 CD2 LEU A 15 21.787 13.352 9.493 1.00 3.42 C ATOM 0 H LEU A 15 18.363 15.814 8.421 1.00 32.40 H new ATOM 0 HA LEU A 15 20.727 15.682 9.900 1.00 71.55 H new ATOM 0 HB2 LEU A 15 19.699 14.240 7.940 1.00 43.24 H new ATOM 0 HB3 LEU A 15 20.630 15.310 6.911 1.00 43.24 H new ATOM 0 HG LEU A 15 21.807 13.210 7.366 1.00 42.44 H new ATOM 0 HD11 LEU A 15 23.956 14.175 8.087 1.00 0.20 H new ATOM 0 HD12 LEU A 15 23.114 15.232 6.930 1.00 0.20 H new ATOM 0 HD13 LEU A 15 23.106 15.627 8.665 1.00 0.20 H new ATOM 0 HD21 LEU A 15 22.673 12.731 9.622 1.00 3.42 H new ATOM 0 HD22 LEU A 15 21.772 14.127 10.260 1.00 3.42 H new ATOM 0 HD23 LEU A 15 20.894 12.733 9.585 1.00 3.42 H new ATOM 234 N GLY A 16 20.773 17.920 7.467 1.00 74.23 N ATOM 235 CA GLY A 16 21.488 19.089 6.991 1.00 3.44 C ATOM 236 C GLY A 16 21.701 20.121 8.081 1.00 3.22 C ATOM 237 O GLY A 16 22.837 20.474 8.398 1.00 42.12 O ATOM 0 H GLY A 16 19.924 17.696 6.947 1.00 74.23 H new ATOM 0 HA2 GLY A 16 22.455 18.782 6.591 1.00 3.44 H new ATOM 0 HA3 GLY A 16 20.932 19.542 6.170 1.00 3.44 H new ATOM 241 N SER A 17 20.606 20.608 8.656 1.00 72.24 N ATOM 242 CA SER A 17 20.678 21.610 9.713 1.00 74.24 C ATOM 243 C SER A 17 21.596 21.146 10.839 1.00 14.04 C ATOM 244 O SER A 17 22.283 21.951 11.466 1.00 43.35 O ATOM 245 CB SER A 17 19.281 21.901 10.264 1.00 33.45 C ATOM 246 OG SER A 17 19.339 22.818 11.343 1.00 22.53 O ATOM 0 H SER A 17 19.658 20.325 8.408 1.00 72.24 H new ATOM 0 HA SER A 17 21.090 22.525 9.286 1.00 74.24 H new ATOM 0 HB2 SER A 17 18.651 22.306 9.472 1.00 33.45 H new ATOM 0 HB3 SER A 17 18.817 20.972 10.596 1.00 33.45 H new ATOM 0 HG SER A 17 18.433 22.989 11.676 1.00 22.53 H new ATOM 252 N ASN A 18 21.600 19.841 11.091 1.00 10.04 N ATOM 253 CA ASN A 18 22.432 19.268 12.143 1.00 5.40 C ATOM 254 C ASN A 18 23.912 19.390 11.792 1.00 3.12 C ATOM 255 O ASN A 18 24.729 19.781 12.626 1.00 21.13 O ATOM 256 CB ASN A 18 22.069 17.799 12.367 1.00 40.12 C ATOM 257 CG ASN A 18 22.090 17.415 13.834 1.00 51.42 C ATOM 258 OD1 ASN A 18 23.120 17.520 14.500 1.00 62.54 O ATOM 259 ND2 ASN A 18 20.948 16.968 14.344 1.00 5.35 N ATOM 0 H ASN A 18 21.037 19.160 10.581 1.00 10.04 H new ATOM 0 HA ASN A 18 22.247 19.825 13.062 1.00 5.40 H new ATOM 0 HB2 ASN A 18 21.077 17.606 11.958 1.00 40.12 H new ATOM 0 HB3 ASN A 18 22.768 17.167 11.819 1.00 40.12 H new ATOM 0 HD21 ASN A 18 20.900 16.695 15.326 1.00 5.35 H new ATOM 0 HD22 ASN A 18 20.119 16.898 13.754 1.00 5.35 H new ATOM 266 N VAL A 19 24.250 19.053 10.552 1.00 44.14 N ATOM 267 CA VAL A 19 25.631 19.126 10.089 1.00 62.00 C ATOM 268 C VAL A 19 26.157 20.556 10.151 1.00 73.32 C ATOM 269 O VAL A 19 27.364 20.781 10.234 1.00 33.12 O ATOM 270 CB VAL A 19 25.768 18.602 8.647 1.00 3.20 C ATOM 271 CG1 VAL A 19 27.234 18.501 8.253 1.00 71.13 C ATOM 272 CG2 VAL A 19 25.074 17.256 8.501 1.00 2.51 C ATOM 0 H VAL A 19 23.586 18.727 9.849 1.00 44.14 H new ATOM 0 HA VAL A 19 26.221 18.496 10.754 1.00 62.00 H new ATOM 0 HB VAL A 19 25.283 19.309 7.974 1.00 3.20 H new ATOM 0 HG11 VAL A 19 27.311 18.129 7.231 1.00 71.13 H new ATOM 0 HG12 VAL A 19 27.697 19.486 8.317 1.00 71.13 H new ATOM 0 HG13 VAL A 19 27.746 17.815 8.928 1.00 71.13 H new ATOM 0 HG21 VAL A 19 25.181 16.901 7.476 1.00 2.51 H new ATOM 0 HG22 VAL A 19 25.527 16.537 9.183 1.00 2.51 H new ATOM 0 HG23 VAL A 19 24.016 17.365 8.739 1.00 2.51 H new ATOM 282 N MET A 20 25.242 21.519 10.110 1.00 71.11 N ATOM 283 CA MET A 20 25.613 22.928 10.163 1.00 5.01 C ATOM 284 C MET A 20 25.722 23.407 11.607 1.00 2.42 C ATOM 285 O MET A 20 26.582 24.224 11.936 1.00 63.41 O ATOM 286 CB MET A 20 24.589 23.777 9.408 1.00 71.44 C ATOM 287 CG MET A 20 24.904 25.264 9.421 1.00 74.34 C ATOM 288 SD MET A 20 23.487 26.277 8.955 1.00 41.44 S ATOM 289 CE MET A 20 23.066 27.015 10.531 1.00 14.42 C ATOM 0 H MET A 20 24.239 21.349 10.040 1.00 71.11 H new ATOM 0 HA MET A 20 26.587 23.039 9.687 1.00 5.01 H new ATOM 0 HB2 MET A 20 24.536 23.434 8.375 1.00 71.44 H new ATOM 0 HB3 MET A 20 23.604 23.619 9.847 1.00 71.44 H new ATOM 0 HG2 MET A 20 25.240 25.552 10.417 1.00 74.34 H new ATOM 0 HG3 MET A 20 25.729 25.463 8.737 1.00 74.34 H new ATOM 0 HE1 MET A 20 22.205 27.671 10.407 1.00 14.42 H new ATOM 0 HE2 MET A 20 22.824 26.230 11.247 1.00 14.42 H new ATOM 0 HE3 MET A 20 23.913 27.594 10.900 1.00 14.42 H new ATOM 299 N GLU A 21 24.845 22.895 12.464 1.00 35.20 N ATOM 300 CA GLU A 21 24.843 23.273 13.872 1.00 33.34 C ATOM 301 C GLU A 21 26.038 22.664 14.601 1.00 75.24 C ATOM 302 O GLU A 21 26.512 23.207 15.598 1.00 73.13 O ATOM 303 CB GLU A 21 23.542 22.825 14.542 1.00 55.43 C ATOM 304 CG GLU A 21 23.554 22.971 16.054 1.00 13.11 C ATOM 305 CD GLU A 21 22.267 23.564 16.593 1.00 14.44 C ATOM 306 OE1 GLU A 21 21.214 23.382 15.947 1.00 53.52 O ATOM 307 OE2 GLU A 21 22.312 24.210 17.661 1.00 10.30 O ATOM 0 H GLU A 21 24.127 22.217 12.208 1.00 35.20 H new ATOM 0 HA GLU A 21 24.918 24.359 13.930 1.00 33.34 H new ATOM 0 HB2 GLU A 21 22.715 23.407 14.136 1.00 55.43 H new ATOM 0 HB3 GLU A 21 23.353 21.782 14.288 1.00 55.43 H new ATOM 0 HG2 GLU A 21 23.718 21.994 16.508 1.00 13.11 H new ATOM 0 HG3 GLU A 21 24.392 23.603 16.348 1.00 13.11 H new ATOM 314 N GLU A 22 26.518 21.532 14.094 1.00 11.33 N ATOM 315 CA GLU A 22 27.656 20.849 14.697 1.00 21.14 C ATOM 316 C GLU A 22 28.971 21.470 14.236 1.00 40.44 C ATOM 317 O GLU A 22 29.947 21.510 14.984 1.00 32.44 O ATOM 318 CB GLU A 22 27.631 19.360 14.344 1.00 1.33 C ATOM 319 CG GLU A 22 27.726 19.087 12.853 1.00 60.13 C ATOM 320 CD GLU A 22 29.157 19.082 12.350 1.00 32.34 C ATOM 321 OE1 GLU A 22 30.081 19.091 13.190 1.00 70.11 O ATOM 322 OE2 GLU A 22 29.352 19.068 11.117 1.00 53.12 O ATOM 0 H GLU A 22 26.137 21.070 13.269 1.00 11.33 H new ATOM 0 HA GLU A 22 27.582 20.960 15.779 1.00 21.14 H new ATOM 0 HB2 GLU A 22 28.458 18.861 14.850 1.00 1.33 H new ATOM 0 HB3 GLU A 22 26.711 18.920 14.728 1.00 1.33 H new ATOM 0 HG2 GLU A 22 27.265 18.124 12.634 1.00 60.13 H new ATOM 0 HG3 GLU A 22 27.157 19.843 12.312 1.00 60.13 H new ATOM 329 N GLN A 23 28.988 21.954 12.998 1.00 74.03 N ATOM 330 CA GLN A 23 30.183 22.572 12.436 1.00 55.34 C ATOM 331 C GLN A 23 30.246 24.055 12.788 1.00 35.20 C ATOM 332 O GLN A 23 31.310 24.671 12.734 1.00 51.00 O ATOM 333 CB GLN A 23 30.207 22.396 10.916 1.00 22.43 C ATOM 334 CG GLN A 23 31.509 21.811 10.393 1.00 42.01 C ATOM 335 CD GLN A 23 31.681 22.012 8.900 1.00 11.42 C ATOM 336 OE1 GLN A 23 32.571 22.740 8.459 1.00 55.34 O ATOM 337 NE2 GLN A 23 30.828 21.367 8.113 1.00 30.35 N ATOM 0 H GLN A 23 28.188 21.930 12.366 1.00 74.03 H new ATOM 0 HA GLN A 23 31.054 22.077 12.866 1.00 55.34 H new ATOM 0 HB2 GLN A 23 29.382 21.748 10.620 1.00 22.43 H new ATOM 0 HB3 GLN A 23 30.037 23.364 10.444 1.00 22.43 H new ATOM 0 HG2 GLN A 23 32.346 22.272 10.917 1.00 42.01 H new ATOM 0 HG3 GLN A 23 31.540 20.745 10.618 1.00 42.01 H new ATOM 0 HE21 GLN A 23 30.106 20.774 8.522 1.00 30.35 H new ATOM 0 HE22 GLN A 23 30.895 21.465 7.100 1.00 30.35 H new ATOM 346 N ASP A 24 29.099 24.621 13.148 1.00 2.24 N ATOM 347 CA ASP A 24 29.024 26.032 13.511 1.00 61.24 C ATOM 348 C ASP A 24 29.476 26.248 14.951 1.00 22.35 C ATOM 349 O ASP A 24 29.973 27.319 15.304 1.00 72.52 O ATOM 350 CB ASP A 24 27.598 26.552 13.327 1.00 14.12 C ATOM 351 CG ASP A 24 27.480 28.034 13.622 1.00 14.53 C ATOM 352 OD1 ASP A 24 28.103 28.835 12.895 1.00 53.23 O ATOM 353 OD2 ASP A 24 26.765 28.394 14.582 1.00 73.25 O ATOM 0 H ASP A 24 28.209 24.125 13.196 1.00 2.24 H new ATOM 0 HA ASP A 24 29.693 26.587 12.853 1.00 61.24 H new ATOM 0 HB2 ASP A 24 27.274 26.361 12.304 1.00 14.12 H new ATOM 0 HB3 ASP A 24 26.925 25.999 13.983 1.00 14.12 H new ATOM 358 N LEU A 25 29.300 25.225 15.781 1.00 64.03 N ATOM 359 CA LEU A 25 29.689 25.303 17.185 1.00 64.44 C ATOM 360 C LEU A 25 31.176 25.005 17.355 1.00 13.21 C ATOM 361 O LEU A 25 31.803 25.457 18.313 1.00 44.43 O ATOM 362 CB LEU A 25 28.863 24.322 18.018 1.00 15.33 C ATOM 363 CG LEU A 25 29.330 22.866 18.001 1.00 12.44 C ATOM 364 CD1 LEU A 25 30.322 22.611 19.125 1.00 1.22 C ATOM 365 CD2 LEU A 25 28.141 21.923 18.113 1.00 52.32 C ATOM 0 H LEU A 25 28.891 24.332 15.506 1.00 64.03 H new ATOM 0 HA LEU A 25 29.498 26.318 17.534 1.00 64.44 H new ATOM 0 HB2 LEU A 25 28.858 24.669 19.051 1.00 15.33 H new ATOM 0 HB3 LEU A 25 27.832 24.356 17.666 1.00 15.33 H new ATOM 0 HG LEU A 25 29.831 22.676 17.052 1.00 12.44 H new ATOM 0 HD11 LEU A 25 30.643 21.570 19.097 1.00 1.22 H new ATOM 0 HD12 LEU A 25 31.188 23.261 19.001 1.00 1.22 H new ATOM 0 HD13 LEU A 25 29.847 22.819 20.084 1.00 1.22 H new ATOM 0 HD21 LEU A 25 28.492 20.891 18.099 1.00 52.32 H new ATOM 0 HD22 LEU A 25 27.612 22.114 19.047 1.00 52.32 H new ATOM 0 HD23 LEU A 25 27.466 22.088 17.273 1.00 52.32 H new ATOM 377 N ARG A 26 31.733 24.244 16.419 1.00 73.20 N ATOM 378 CA ARG A 26 33.145 23.887 16.465 1.00 5.02 C ATOM 379 C ARG A 26 33.988 24.903 15.699 1.00 21.13 C ATOM 380 O ARG A 26 35.148 25.141 16.035 1.00 2.34 O ATOM 381 CB ARG A 26 33.360 22.489 15.883 1.00 35.41 C ATOM 382 CG ARG A 26 33.118 22.409 14.385 1.00 52.14 C ATOM 383 CD ARG A 26 34.426 22.372 13.610 1.00 1.44 C ATOM 384 NE ARG A 26 35.261 21.240 14.000 1.00 22.53 N ATOM 385 CZ ARG A 26 35.094 20.008 13.532 1.00 34.45 C ATOM 386 NH1 ARG A 26 34.127 19.751 12.662 1.00 11.30 N ATOM 387 NH2 ARG A 26 35.894 19.029 13.935 1.00 4.10 N ATOM 0 H ARG A 26 31.227 23.863 15.619 1.00 73.20 H new ATOM 0 HA ARG A 26 33.460 23.891 17.508 1.00 5.02 H new ATOM 0 HB2 ARG A 26 34.380 22.169 16.095 1.00 35.41 H new ATOM 0 HB3 ARG A 26 32.695 21.788 16.388 1.00 35.41 H new ATOM 0 HG2 ARG A 26 32.534 21.518 14.157 1.00 52.14 H new ATOM 0 HG3 ARG A 26 32.528 23.268 14.064 1.00 52.14 H new ATOM 0 HD2 ARG A 26 34.213 22.315 12.542 1.00 1.44 H new ATOM 0 HD3 ARG A 26 34.973 23.300 13.777 1.00 1.44 H new ATOM 0 HE ARG A 26 36.014 21.404 14.668 1.00 22.53 H new ATOM 0 HH11 ARG A 26 33.509 20.500 12.350 1.00 11.30 H new ATOM 0 HH12 ARG A 26 34.001 18.804 12.304 1.00 11.30 H new ATOM 0 HH21 ARG A 26 36.638 19.222 14.605 1.00 4.10 H new ATOM 0 HH22 ARG A 26 35.764 18.084 13.575 1.00 4.10 H new ATOM 401 N ASP A 27 33.397 25.497 14.669 1.00 13.41 N ATOM 402 CA ASP A 27 34.092 26.488 13.856 1.00 62.14 C ATOM 403 C ASP A 27 34.562 27.660 14.711 1.00 41.51 C ATOM 404 O ASP A 27 35.663 28.178 14.521 1.00 62.13 O ATOM 405 CB ASP A 27 33.180 26.991 12.736 1.00 70.24 C ATOM 406 CG ASP A 27 33.716 28.243 12.071 1.00 41.42 C ATOM 407 OD1 ASP A 27 34.878 28.221 11.612 1.00 13.42 O ATOM 408 OD2 ASP A 27 32.974 29.245 12.008 1.00 12.42 O ATOM 0 H ASP A 27 32.438 25.310 14.377 1.00 13.41 H new ATOM 0 HA ASP A 27 34.967 26.010 13.415 1.00 62.14 H new ATOM 0 HB2 ASP A 27 33.063 26.207 11.987 1.00 70.24 H new ATOM 0 HB3 ASP A 27 32.189 27.195 13.142 1.00 70.24 H new ATOM 413 N ILE A 28 33.720 28.075 15.652 1.00 61.24 N ATOM 414 CA ILE A 28 34.050 29.186 16.535 1.00 33.04 C ATOM 415 C ILE A 28 35.377 28.947 17.248 1.00 74.12 C ATOM 416 O ILE A 28 36.064 29.891 17.635 1.00 22.40 O ATOM 417 CB ILE A 28 32.949 29.414 17.588 1.00 73.11 C ATOM 418 CG1 ILE A 28 31.609 29.696 16.904 1.00 45.12 C ATOM 419 CG2 ILE A 28 33.329 30.560 18.513 1.00 42.32 C ATOM 420 CD1 ILE A 28 31.600 30.976 16.098 1.00 5.42 C ATOM 0 H ILE A 28 32.805 27.658 15.822 1.00 61.24 H new ATOM 0 HA ILE A 28 34.132 30.074 15.908 1.00 33.04 H new ATOM 0 HB ILE A 28 32.847 28.509 18.187 1.00 73.11 H new ATOM 0 HG12 ILE A 28 31.362 28.861 16.248 1.00 45.12 H new ATOM 0 HG13 ILE A 28 30.827 29.748 17.662 1.00 45.12 H new ATOM 0 HG21 ILE A 28 32.541 30.708 19.251 1.00 42.32 H new ATOM 0 HG22 ILE A 28 34.263 30.322 19.022 1.00 42.32 H new ATOM 0 HG23 ILE A 28 33.456 31.472 17.929 1.00 42.32 H new ATOM 0 HD11 ILE A 28 30.619 31.112 15.642 1.00 5.42 H new ATOM 0 HD12 ILE A 28 31.815 31.820 16.753 1.00 5.42 H new ATOM 0 HD13 ILE A 28 32.359 30.920 15.317 1.00 5.42 H new ATOM 432 N GLY A 29 35.732 27.676 17.416 1.00 55.51 N ATOM 433 CA GLY A 29 36.976 27.336 18.080 1.00 61.41 C ATOM 434 C GLY A 29 38.143 27.250 17.116 1.00 31.31 C ATOM 435 O GLY A 29 39.298 27.399 17.515 1.00 22.41 O ATOM 0 H GLY A 29 35.180 26.877 17.104 1.00 55.51 H new ATOM 0 HA2 GLY A 29 37.193 28.084 18.843 1.00 61.41 H new ATOM 0 HA3 GLY A 29 36.861 26.381 18.593 1.00 61.41 H new ATOM 439 N ILE A 30 37.841 27.008 15.845 1.00 65.41 N ATOM 440 CA ILE A 30 38.875 26.901 14.822 1.00 13.52 C ATOM 441 C ILE A 30 39.088 28.236 14.116 1.00 4.12 C ATOM 442 O ILE A 30 40.028 28.394 13.336 1.00 13.14 O ATOM 443 CB ILE A 30 38.521 25.830 13.774 1.00 63.10 C ATOM 444 CG1 ILE A 30 38.064 24.543 14.463 1.00 73.41 C ATOM 445 CG2 ILE A 30 39.715 25.558 12.871 1.00 3.20 C ATOM 446 CD1 ILE A 30 37.633 23.461 13.497 1.00 21.24 C ATOM 0 H ILE A 30 36.890 26.882 15.499 1.00 65.41 H new ATOM 0 HA ILE A 30 39.794 26.610 15.330 1.00 13.52 H new ATOM 0 HB ILE A 30 37.702 26.201 13.159 1.00 63.10 H new ATOM 0 HG12 ILE A 30 38.877 24.163 15.082 1.00 73.41 H new ATOM 0 HG13 ILE A 30 37.235 24.773 15.132 1.00 73.41 H new ATOM 0 HG21 ILE A 30 39.449 24.799 12.135 1.00 3.20 H new ATOM 0 HG22 ILE A 30 40.000 26.477 12.358 1.00 3.20 H new ATOM 0 HG23 ILE A 30 40.552 25.204 13.472 1.00 3.20 H new ATOM 0 HD11 ILE A 30 37.322 22.578 14.055 1.00 21.24 H new ATOM 0 HD12 ILE A 30 36.799 23.822 12.895 1.00 21.24 H new ATOM 0 HD13 ILE A 30 38.467 23.203 12.844 1.00 21.24 H new ATOM 458 N SER A 31 38.211 29.195 14.397 1.00 64.25 N ATOM 459 CA SER A 31 38.303 30.516 13.787 1.00 54.31 C ATOM 460 C SER A 31 38.616 31.578 14.837 1.00 55.43 C ATOM 461 O SER A 31 38.713 32.765 14.525 1.00 43.32 O ATOM 462 CB SER A 31 36.996 30.862 13.069 1.00 23.54 C ATOM 463 OG SER A 31 37.195 30.963 11.670 1.00 55.10 O ATOM 0 H SER A 31 37.430 29.082 15.043 1.00 64.25 H new ATOM 0 HA SER A 31 39.115 30.498 13.060 1.00 54.31 H new ATOM 0 HB2 SER A 31 36.248 30.097 13.279 1.00 23.54 H new ATOM 0 HB3 SER A 31 36.605 31.804 13.453 1.00 23.54 H new ATOM 0 HG SER A 31 36.345 31.183 11.234 1.00 55.10 H new ATOM 469 N ASP A 32 38.771 31.142 16.082 1.00 43.42 N ATOM 470 CA ASP A 32 39.074 32.054 17.179 1.00 42.11 C ATOM 471 C ASP A 32 40.229 32.981 16.812 1.00 52.21 C ATOM 472 O ASP A 32 41.021 32.701 15.912 1.00 75.42 O ATOM 473 CB ASP A 32 39.418 31.267 18.444 1.00 23.12 C ATOM 474 CG ASP A 32 38.364 31.415 19.523 1.00 14.21 C ATOM 475 OD1 ASP A 32 37.188 31.656 19.175 1.00 3.03 O ATOM 476 OD2 ASP A 32 38.713 31.290 20.715 1.00 21.42 O ATOM 0 H ASP A 32 38.692 30.163 16.357 1.00 43.42 H new ATOM 0 HA ASP A 32 38.190 32.662 17.368 1.00 42.11 H new ATOM 0 HB2 ASP A 32 39.531 30.212 18.193 1.00 23.12 H new ATOM 0 HB3 ASP A 32 40.379 31.607 18.830 1.00 23.12 H new ATOM 481 N PRO A 33 40.328 34.114 17.524 1.00 70.32 N ATOM 482 CA PRO A 33 41.382 35.105 17.291 1.00 51.53 C ATOM 483 C PRO A 33 42.757 34.602 17.717 1.00 74.42 C ATOM 484 O PRO A 33 43.740 34.770 16.996 1.00 75.33 O ATOM 485 CB PRO A 33 40.953 36.290 18.161 1.00 62.24 C ATOM 486 CG PRO A 33 40.120 35.686 19.238 1.00 1.41 C ATOM 487 CD PRO A 33 39.419 34.513 18.612 1.00 61.25 C ATOM 0 HA PRO A 33 41.485 35.349 16.234 1.00 51.53 H new ATOM 0 HB2 PRO A 33 41.817 36.811 18.574 1.00 62.24 H new ATOM 0 HB3 PRO A 33 40.386 37.020 17.584 1.00 62.24 H new ATOM 0 HG2 PRO A 33 40.738 35.368 20.077 1.00 1.41 H new ATOM 0 HG3 PRO A 33 39.402 36.408 19.627 1.00 1.41 H new ATOM 0 HD2 PRO A 33 39.270 33.705 19.328 1.00 61.25 H new ATOM 0 HD3 PRO A 33 38.435 34.788 18.233 1.00 61.25 H new ATOM 495 N GLN A 34 42.817 33.983 18.892 1.00 41.42 N ATOM 496 CA GLN A 34 44.072 33.456 19.413 1.00 64.50 C ATOM 497 C GLN A 34 44.721 32.506 18.411 1.00 4.31 C ATOM 498 O GLN A 34 45.932 32.283 18.447 1.00 71.55 O ATOM 499 CB GLN A 34 43.834 32.731 20.739 1.00 1.31 C ATOM 500 CG GLN A 34 42.601 31.842 20.734 1.00 64.24 C ATOM 501 CD GLN A 34 42.624 30.806 21.840 1.00 25.30 C ATOM 502 OE1 GLN A 34 42.645 31.145 23.024 1.00 74.24 O ATOM 503 NE2 GLN A 34 42.621 29.533 21.460 1.00 5.31 N ATOM 0 H GLN A 34 42.012 33.835 19.500 1.00 41.42 H new ATOM 0 HA GLN A 34 44.747 34.295 19.581 1.00 64.50 H new ATOM 0 HB2 GLN A 34 44.708 32.124 20.974 1.00 1.31 H new ATOM 0 HB3 GLN A 34 43.736 33.469 21.535 1.00 1.31 H new ATOM 0 HG2 GLN A 34 41.711 32.462 20.840 1.00 64.24 H new ATOM 0 HG3 GLN A 34 42.525 31.338 19.771 1.00 64.24 H new ATOM 0 HE21 GLN A 34 42.603 29.297 20.468 1.00 5.31 H new ATOM 0 HE22 GLN A 34 42.636 28.792 22.160 1.00 5.31 H new ATOM 512 N HIS A 35 43.909 31.950 17.518 1.00 32.13 N ATOM 513 CA HIS A 35 44.404 31.024 16.506 1.00 44.32 C ATOM 514 C HIS A 35 45.369 31.726 15.554 1.00 22.53 C ATOM 515 O HIS A 35 46.561 31.419 15.526 1.00 21.23 O ATOM 516 CB HIS A 35 43.239 30.425 15.719 1.00 71.35 C ATOM 517 CG HIS A 35 43.277 28.930 15.638 1.00 34.41 C ATOM 518 ND1 HIS A 35 42.255 28.179 15.096 1.00 14.12 N ATOM 519 CD2 HIS A 35 44.222 28.045 16.033 1.00 1.43 C ATOM 520 CE1 HIS A 35 42.569 26.898 15.163 1.00 21.22 C ATOM 521 NE2 HIS A 35 43.758 26.790 15.727 1.00 24.53 N ATOM 0 H HIS A 35 42.905 32.125 17.475 1.00 32.13 H new ATOM 0 HA HIS A 35 44.940 30.222 17.013 1.00 44.32 H new ATOM 0 HB2 HIS A 35 42.302 30.732 16.183 1.00 71.35 H new ATOM 0 HB3 HIS A 35 43.244 30.836 14.709 1.00 71.35 H new ATOM 0 HD1 HIS A 35 41.391 28.554 14.704 1.00 14.12 H new ATOM 0 HD2 HIS A 35 45.166 28.282 16.502 1.00 1.43 H new ATOM 0 HE1 HIS A 35 41.957 26.078 14.816 1.00 21.22 H new ATOM 529 N ARG A 36 44.846 32.667 14.776 1.00 14.12 N ATOM 530 CA ARG A 36 45.660 33.410 13.822 1.00 2.02 C ATOM 531 C ARG A 36 46.806 34.128 14.529 1.00 11.51 C ATOM 532 O ARG A 36 47.803 34.492 13.905 1.00 52.11 O ATOM 533 CB ARG A 36 44.800 34.422 13.064 1.00 13.41 C ATOM 534 CG ARG A 36 43.972 33.804 11.949 1.00 11.23 C ATOM 535 CD ARG A 36 43.553 34.846 10.924 1.00 74.34 C ATOM 536 NE ARG A 36 42.732 34.269 9.862 1.00 63.12 N ATOM 537 CZ ARG A 36 42.374 34.932 8.768 1.00 72.21 C ATOM 538 NH1 ARG A 36 42.762 36.187 8.593 1.00 52.45 N ATOM 539 NH2 ARG A 36 41.626 34.338 7.846 1.00 10.43 N ATOM 0 H ARG A 36 43.861 32.933 14.787 1.00 14.12 H new ATOM 0 HA ARG A 36 46.082 32.699 13.112 1.00 2.02 H new ATOM 0 HB2 ARG A 36 44.132 34.918 13.768 1.00 13.41 H new ATOM 0 HB3 ARG A 36 45.447 35.191 12.641 1.00 13.41 H new ATOM 0 HG2 ARG A 36 44.548 33.020 11.458 1.00 11.23 H new ATOM 0 HG3 ARG A 36 43.086 33.331 12.372 1.00 11.23 H new ATOM 0 HD2 ARG A 36 42.997 35.641 11.421 1.00 74.34 H new ATOM 0 HD3 ARG A 36 44.441 35.303 10.488 1.00 74.34 H new ATOM 0 HE ARG A 36 42.417 33.305 9.966 1.00 63.12 H new ATOM 0 HH11 ARG A 36 43.337 36.646 9.299 1.00 52.45 H new ATOM 0 HH12 ARG A 36 42.486 36.694 7.752 1.00 52.45 H new ATOM 0 HH21 ARG A 36 41.326 33.372 7.977 1.00 10.43 H new ATOM 0 HH22 ARG A 36 41.351 34.848 7.006 1.00 10.43 H new ATOM 553 N ARG A 37 46.656 34.330 15.834 1.00 34.21 N ATOM 554 CA ARG A 37 47.676 35.006 16.625 1.00 5.13 C ATOM 555 C ARG A 37 48.765 34.028 17.059 1.00 51.45 C ATOM 556 O ARG A 37 49.938 34.390 17.153 1.00 10.23 O ATOM 557 CB ARG A 37 47.047 35.663 17.855 1.00 31.33 C ATOM 558 CG ARG A 37 46.057 36.765 17.517 1.00 11.44 C ATOM 559 CD ARG A 37 46.494 38.103 18.095 1.00 32.50 C ATOM 560 NE ARG A 37 46.052 39.225 17.272 1.00 14.00 N ATOM 561 CZ ARG A 37 46.054 40.487 17.687 1.00 21.25 C ATOM 562 NH1 ARG A 37 46.474 40.785 18.909 1.00 12.13 N ATOM 563 NH2 ARG A 37 45.636 41.453 16.880 1.00 45.31 N ATOM 0 H ARG A 37 45.837 34.035 16.366 1.00 34.21 H new ATOM 0 HA ARG A 37 48.130 35.777 16.002 1.00 5.13 H new ATOM 0 HB2 ARG A 37 46.540 34.899 18.445 1.00 31.33 H new ATOM 0 HB3 ARG A 37 47.838 36.076 18.480 1.00 31.33 H new ATOM 0 HG2 ARG A 37 45.960 36.849 16.435 1.00 11.44 H new ATOM 0 HG3 ARG A 37 45.073 36.503 17.906 1.00 11.44 H new ATOM 0 HD2 ARG A 37 46.092 38.212 19.102 1.00 32.50 H new ATOM 0 HD3 ARG A 37 47.580 38.123 18.182 1.00 32.50 H new ATOM 0 HE ARG A 37 45.724 39.029 16.326 1.00 14.00 H new ATOM 0 HH11 ARG A 37 46.796 40.045 19.532 1.00 12.13 H new ATOM 0 HH12 ARG A 37 46.475 41.755 19.226 1.00 12.13 H new ATOM 0 HH21 ARG A 37 45.312 41.227 15.939 1.00 45.31 H new ATOM 0 HH22 ARG A 37 45.638 42.421 17.200 1.00 45.31 H new ATOM 577 N LYS A 38 48.368 32.788 17.321 1.00 62.20 N ATOM 578 CA LYS A 38 49.308 31.757 17.744 1.00 64.45 C ATOM 579 C LYS A 38 49.910 31.042 16.538 1.00 60.32 C ATOM 580 O LYS A 38 50.948 30.388 16.645 1.00 23.33 O ATOM 581 CB LYS A 38 48.611 30.744 18.654 1.00 31.25 C ATOM 582 CG LYS A 38 49.570 29.816 19.380 1.00 44.15 C ATOM 583 CD LYS A 38 49.089 29.505 20.787 1.00 71.13 C ATOM 584 CE LYS A 38 47.963 28.483 20.777 1.00 35.21 C ATOM 585 NZ LYS A 38 48.369 27.203 21.421 1.00 1.35 N ATOM 0 H LYS A 38 47.401 32.472 17.248 1.00 62.20 H new ATOM 0 HA LYS A 38 50.113 32.240 18.298 1.00 64.45 H new ATOM 0 HB2 LYS A 38 48.012 31.281 19.389 1.00 31.25 H new ATOM 0 HB3 LYS A 38 47.922 30.146 18.057 1.00 31.25 H new ATOM 0 HG2 LYS A 38 49.676 28.888 18.818 1.00 44.15 H new ATOM 0 HG3 LYS A 38 50.557 30.275 19.426 1.00 44.15 H new ATOM 0 HD2 LYS A 38 49.920 29.126 21.382 1.00 71.13 H new ATOM 0 HD3 LYS A 38 48.746 30.422 21.266 1.00 71.13 H new ATOM 0 HE2 LYS A 38 47.097 28.892 21.297 1.00 35.21 H new ATOM 0 HE3 LYS A 38 47.656 28.291 19.749 1.00 35.21 H new ATOM 0 HZ1 LYS A 38 47.574 26.533 21.394 1.00 1.35 H new ATOM 0 HZ2 LYS A 38 49.180 26.799 20.910 1.00 1.35 H new ATOM 0 HZ3 LYS A 38 48.637 27.382 22.410 1.00 1.35 H new ATOM 599 N LEU A 39 49.253 31.171 15.391 1.00 40.55 N ATOM 600 CA LEU A 39 49.724 30.539 14.163 1.00 22.13 C ATOM 601 C LEU A 39 50.585 31.501 13.351 1.00 72.14 C ATOM 602 O LEU A 39 51.385 31.080 12.515 1.00 65.24 O ATOM 603 CB LEU A 39 48.538 30.064 13.323 1.00 75.01 C ATOM 604 CG LEU A 39 48.802 28.874 12.400 1.00 22.10 C ATOM 605 CD1 LEU A 39 47.878 27.716 12.744 1.00 41.03 C ATOM 606 CD2 LEU A 39 48.632 29.280 10.943 1.00 11.45 C ATOM 0 H LEU A 39 48.392 31.708 15.285 1.00 40.55 H new ATOM 0 HA LEU A 39 50.334 29.678 14.437 1.00 22.13 H new ATOM 0 HB2 LEU A 39 47.723 29.801 13.998 1.00 75.01 H new ATOM 0 HB3 LEU A 39 48.191 30.900 12.715 1.00 75.01 H new ATOM 0 HG LEU A 39 49.831 28.547 12.547 1.00 22.10 H new ATOM 0 HD11 LEU A 39 48.081 26.878 12.077 1.00 41.03 H new ATOM 0 HD12 LEU A 39 48.049 27.408 13.775 1.00 41.03 H new ATOM 0 HD13 LEU A 39 46.841 28.031 12.627 1.00 41.03 H new ATOM 0 HD21 LEU A 39 48.824 28.420 10.301 1.00 11.45 H new ATOM 0 HD22 LEU A 39 47.614 29.634 10.780 1.00 11.45 H new ATOM 0 HD23 LEU A 39 49.336 30.077 10.703 1.00 11.45 H new ATOM 618 N LEU A 40 50.416 32.794 13.603 1.00 44.33 N ATOM 619 CA LEU A 40 51.180 33.817 12.896 1.00 14.21 C ATOM 620 C LEU A 40 52.590 33.935 13.465 1.00 32.14 C ATOM 621 O LEU A 40 53.554 34.124 12.724 1.00 21.45 O ATOM 622 CB LEU A 40 50.466 35.167 12.987 1.00 43.41 C ATOM 623 CG LEU A 40 51.205 36.359 12.377 1.00 51.14 C ATOM 624 CD1 LEU A 40 50.430 36.919 11.194 1.00 73.20 C ATOM 625 CD2 LEU A 40 51.434 37.438 13.425 1.00 64.01 C ATOM 0 H LEU A 40 49.757 33.159 14.291 1.00 44.33 H new ATOM 0 HA LEU A 40 51.255 33.522 11.849 1.00 14.21 H new ATOM 0 HB2 LEU A 40 49.497 35.077 12.497 1.00 43.41 H new ATOM 0 HB3 LEU A 40 50.273 35.383 14.038 1.00 43.41 H new ATOM 0 HG LEU A 40 52.176 36.016 12.020 1.00 51.14 H new ATOM 0 HD11 LEU A 40 50.971 37.766 10.773 1.00 73.20 H new ATOM 0 HD12 LEU A 40 50.318 36.146 10.434 1.00 73.20 H new ATOM 0 HD13 LEU A 40 49.445 37.246 11.527 1.00 73.20 H new ATOM 0 HD21 LEU A 40 51.961 38.278 12.973 1.00 64.01 H new ATOM 0 HD22 LEU A 40 50.474 37.778 13.813 1.00 64.01 H new ATOM 0 HD23 LEU A 40 52.031 37.032 14.241 1.00 64.01 H new ATOM 637 N GLN A 41 52.701 33.820 14.785 1.00 42.12 N ATOM 638 CA GLN A 41 53.994 33.912 15.453 1.00 41.23 C ATOM 639 C GLN A 41 54.799 32.631 15.259 1.00 2.44 C ATOM 640 O GLN A 41 56.027 32.642 15.333 1.00 25.34 O ATOM 641 CB GLN A 41 53.803 34.188 16.945 1.00 35.10 C ATOM 642 CG GLN A 41 54.960 34.944 17.578 1.00 72.14 C ATOM 643 CD GLN A 41 54.749 35.203 19.056 1.00 13.51 C ATOM 644 OE1 GLN A 41 53.615 35.238 19.537 1.00 64.54 O ATOM 645 NE2 GLN A 41 55.842 35.388 19.787 1.00 12.20 N ATOM 0 H GLN A 41 51.912 33.663 15.412 1.00 42.12 H new ATOM 0 HA GLN A 41 54.547 34.738 15.007 1.00 41.23 H new ATOM 0 HB2 GLN A 41 52.886 34.760 17.085 1.00 35.10 H new ATOM 0 HB3 GLN A 41 53.670 33.240 17.467 1.00 35.10 H new ATOM 0 HG2 GLN A 41 55.879 34.375 17.440 1.00 72.14 H new ATOM 0 HG3 GLN A 41 55.093 35.895 17.062 1.00 72.14 H new ATOM 0 HE21 GLN A 41 56.762 35.351 19.348 1.00 12.20 H new ATOM 0 HE22 GLN A 41 55.762 35.567 20.788 1.00 12.20 H new ATOM 654 N ALA A 42 54.098 31.530 15.012 1.00 64.42 N ATOM 655 CA ALA A 42 54.748 30.241 14.806 1.00 2.12 C ATOM 656 C ALA A 42 55.078 30.021 13.334 1.00 44.52 C ATOM 657 O ALA A 42 56.029 29.315 13.000 1.00 73.41 O ATOM 658 CB ALA A 42 53.865 29.116 15.325 1.00 72.04 C ATOM 0 H ALA A 42 53.080 31.504 14.950 1.00 64.42 H new ATOM 0 HA ALA A 42 55.684 30.241 15.365 1.00 2.12 H new ATOM 0 HB1 ALA A 42 54.363 28.160 15.165 1.00 72.04 H new ATOM 0 HB2 ALA A 42 53.685 29.257 16.391 1.00 72.04 H new ATOM 0 HB3 ALA A 42 52.914 29.124 14.792 1.00 72.04 H new ATOM 664 N ALA A 43 54.287 30.631 12.457 1.00 0.23 N ATOM 665 CA ALA A 43 54.497 30.503 11.021 1.00 74.04 C ATOM 666 C ALA A 43 55.580 31.461 10.536 1.00 20.52 C ATOM 667 O ALA A 43 56.195 31.240 9.493 1.00 52.45 O ATOM 668 CB ALA A 43 53.195 30.754 10.273 1.00 63.40 C ATOM 0 H ALA A 43 53.495 31.219 12.717 1.00 0.23 H new ATOM 0 HA ALA A 43 54.831 29.486 10.817 1.00 74.04 H new ATOM 0 HB1 ALA A 43 53.366 30.655 9.201 1.00 63.40 H new ATOM 0 HB2 ALA A 43 52.447 30.027 10.590 1.00 63.40 H new ATOM 0 HB3 ALA A 43 52.838 31.760 10.492 1.00 63.40 H new ATOM 674 N ARG A 44 55.808 32.524 11.300 1.00 23.32 N ATOM 675 CA ARG A 44 56.817 33.516 10.947 1.00 34.13 C ATOM 676 C ARG A 44 58.219 32.919 11.029 1.00 14.22 C ATOM 677 O ARG A 44 59.069 33.265 10.210 1.00 31.14 O ATOM 678 CB ARG A 44 56.713 34.731 11.871 1.00 31.44 C ATOM 679 CG ARG A 44 56.919 36.057 11.159 1.00 41.31 C ATOM 680 CD ARG A 44 56.772 37.231 12.114 1.00 11.31 C ATOM 681 NE ARG A 44 58.061 37.678 12.635 1.00 0.01 N ATOM 682 CZ ARG A 44 58.931 38.392 11.930 1.00 63.14 C ATOM 683 NH1 ARG A 44 58.652 38.738 10.681 1.00 54.52 N ATOM 684 NH2 ARG A 44 60.084 38.761 12.474 1.00 70.15 N ATOM 0 H ARG A 44 55.308 32.721 12.167 1.00 23.32 H new ATOM 0 HA ARG A 44 56.636 33.833 9.920 1.00 34.13 H new ATOM 0 HB2 ARG A 44 55.732 34.732 12.347 1.00 31.44 H new ATOM 0 HB3 ARG A 44 57.453 34.636 12.666 1.00 31.44 H new ATOM 0 HG2 ARG A 44 57.910 36.078 10.705 1.00 41.31 H new ATOM 0 HG3 ARG A 44 56.196 36.153 10.349 1.00 41.31 H new ATOM 0 HD2 ARG A 44 56.283 38.058 11.599 1.00 11.31 H new ATOM 0 HD3 ARG A 44 56.125 36.945 12.943 1.00 11.31 H new ATOM 0 HE ARG A 44 58.307 37.428 13.593 1.00 0.01 H new ATOM 0 HH11 ARG A 44 57.767 38.456 10.259 1.00 54.52 H new ATOM 0 HH12 ARG A 44 59.322 39.286 10.142 1.00 54.52 H new ATOM 0 HH21 ARG A 44 60.303 38.496 13.434 1.00 70.15 H new ATOM 0 HH22 ARG A 44 60.751 39.309 11.932 1.00 70.15 H new