USER MOD reduce.3.24.130724 H: found=0, std=0, add=370, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 368 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 22 LYS NZ :NH3+ 170:sc= 1.19 (180deg=0) USER MOD Set 1.2: A 48 TYR OH : rot 30:sc= 1.04 USER MOD Set 2.1: A 23 SER OG : rot 180:sc= 0.0215 USER MOD Set 2.2: A 26 SER OG : rot -160:sc= 0 USER MOD Single : A 11 GLN :FLIP amide:sc= -0.139 F(o=-1.5!,f=-0.14) USER MOD Single : A 15 LYS NZ :NH3+ 165:sc= -0.0496 (180deg=-0.375) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 HIS : no HE2:sc= 0.302 K(o=0.3,f=-5.6!) USER MOD Single : A 25 SER OG : rot 180:sc= 0.056 USER MOD Single : A 31 SER OG : rot -97:sc= 1.11 USER MOD Single : A 32 LYS NZ :NH3+ 143:sc= -1.64! (180deg=-3.88!) USER MOD Single : A 35 LYS NZ :NH3+ -159:sc= 0.211 (180deg=0.0836) USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 40 SER OG : rot 180:sc=-0.00376 USER MOD Single : A 42 GLN :FLIP amide:sc=-0.00234 F(o=-0.95,f=-0.0023) USER MOD Single : A 43 THR OG1 : rot 64:sc= 0.674 USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 HIS : no HD1:sc= 0 X(o=0,f=-0.0066) USER MOD Single : A 51 HIS : no HD1:sc= -0.0281 X(o=-0.028,f=-0.016) USER MOD ----------------------------------------------------------------- ATOM 148 N GLN A 11 55.177 1.956 -4.044 1.00 0.00 N ATOM 149 CA GLN A 11 55.974 1.437 -2.933 1.00 0.00 C ATOM 150 C GLN A 11 55.569 2.143 -1.649 1.00 0.00 C ATOM 151 O GLN A 11 55.003 1.536 -0.736 1.00 0.00 O ATOM 152 CB GLN A 11 57.486 1.615 -3.160 1.00 0.00 C ATOM 153 CG GLN A 11 58.106 0.620 -4.126 1.00 0.00 C ATOM 154 CD GLN A 11 57.761 0.899 -5.566 1.00 0.00 C ATOM 155 OE1 GLN A 11 57.654 2.171 -5.918 1.00 0.00 O flip ATOM 156 NE2 GLN A 11 57.629 -0.017 -6.362 1.00 0.00 N flip ATOM 0 HA GLN A 11 55.778 0.367 -2.861 1.00 0.00 H new ATOM 0 HB2 GLN A 11 57.667 2.623 -3.533 1.00 0.00 H new ATOM 0 HB3 GLN A 11 57.995 1.534 -2.200 1.00 0.00 H new ATOM 0 HG2 GLN A 11 59.190 0.636 -4.009 1.00 0.00 H new ATOM 0 HG3 GLN A 11 57.772 -0.385 -3.867 1.00 0.00 H new ATOM 0 HE21 GLN A 11 57.720 -0.983 -6.047 1.00 0.00 H new ATOM 0 HE22 GLN A 11 57.428 0.184 -7.342 1.00 0.00 H new ATOM 165 N ASP A 12 55.833 3.446 -1.608 1.00 0.00 N ATOM 166 CA ASP A 12 55.523 4.275 -0.447 1.00 0.00 C ATOM 167 C ASP A 12 54.033 4.317 -0.187 1.00 0.00 C ATOM 168 O ASP A 12 53.591 4.147 0.949 1.00 0.00 O ATOM 169 CB ASP A 12 56.054 5.698 -0.644 1.00 0.00 C ATOM 170 CG ASP A 12 55.659 6.631 0.487 1.00 0.00 C ATOM 171 OD1 ASP A 12 56.317 6.594 1.552 1.00 0.00 O ATOM 172 OD2 ASP A 12 54.694 7.408 0.315 1.00 0.00 O ATOM 0 H ASP A 12 56.267 3.956 -2.377 1.00 0.00 H new ATOM 0 HA ASP A 12 56.013 3.828 0.418 1.00 0.00 H new ATOM 0 HB2 ASP A 12 57.141 5.669 -0.723 1.00 0.00 H new ATOM 0 HB3 ASP A 12 55.677 6.095 -1.586 1.00 0.00 H new ATOM 177 N LEU A 13 53.261 4.527 -1.247 1.00 0.00 N ATOM 178 CA LEU A 13 51.808 4.603 -1.142 1.00 0.00 C ATOM 179 C LEU A 13 51.224 3.303 -0.592 1.00 0.00 C ATOM 180 O LEU A 13 50.224 3.316 0.119 1.00 0.00 O ATOM 181 CB LEU A 13 51.191 4.926 -2.507 1.00 0.00 C ATOM 182 CG LEU A 13 49.672 5.124 -2.525 1.00 0.00 C ATOM 183 CD1 LEU A 13 49.283 6.370 -1.741 1.00 0.00 C ATOM 184 CD2 LEU A 13 49.165 5.209 -3.954 1.00 0.00 C ATOM 0 H LEU A 13 53.619 4.648 -2.194 1.00 0.00 H new ATOM 0 HA LEU A 13 51.564 5.404 -0.445 1.00 0.00 H new ATOM 0 HB2 LEU A 13 51.661 5.832 -2.891 1.00 0.00 H new ATOM 0 HB3 LEU A 13 51.441 4.120 -3.197 1.00 0.00 H new ATOM 0 HG LEU A 13 49.207 4.262 -2.046 1.00 0.00 H new ATOM 0 HD11 LEU A 13 48.200 6.492 -1.766 1.00 0.00 H new ATOM 0 HD12 LEU A 13 49.613 6.267 -0.707 1.00 0.00 H new ATOM 0 HD13 LEU A 13 49.757 7.244 -2.188 1.00 0.00 H new ATOM 0 HD21 LEU A 13 48.084 5.350 -3.949 1.00 0.00 H new ATOM 0 HD22 LEU A 13 49.638 6.051 -4.458 1.00 0.00 H new ATOM 0 HD23 LEU A 13 49.408 4.287 -4.482 1.00 0.00 H new ATOM 196 N ARG A 14 51.871 2.183 -0.901 1.00 0.00 N ATOM 197 CA ARG A 14 51.404 0.887 -0.431 1.00 0.00 C ATOM 198 C ARG A 14 51.607 0.761 1.079 1.00 0.00 C ATOM 199 O ARG A 14 50.832 0.106 1.772 1.00 0.00 O ATOM 200 CB ARG A 14 52.108 -0.248 -1.180 1.00 0.00 C ATOM 201 CG ARG A 14 51.616 -1.637 -0.802 1.00 0.00 C ATOM 202 CD ARG A 14 52.134 -2.693 -1.765 1.00 0.00 C ATOM 203 NE ARG A 14 53.596 -2.696 -1.855 1.00 0.00 N ATOM 204 CZ ARG A 14 54.301 -3.606 -2.533 1.00 0.00 C ATOM 205 NH1 ARG A 14 53.680 -4.587 -3.181 1.00 0.00 N ATOM 206 NH2 ARG A 14 55.625 -3.531 -2.566 1.00 0.00 N ATOM 0 H ARG A 14 52.716 2.148 -1.472 1.00 0.00 H new ATOM 0 HA ARG A 14 50.336 0.809 -0.636 1.00 0.00 H new ATOM 0 HB2 ARG A 14 51.969 -0.104 -2.251 1.00 0.00 H new ATOM 0 HB3 ARG A 14 53.179 -0.188 -0.986 1.00 0.00 H new ATOM 0 HG2 ARG A 14 51.941 -1.876 0.211 1.00 0.00 H new ATOM 0 HG3 ARG A 14 50.526 -1.650 -0.799 1.00 0.00 H new ATOM 0 HD2 ARG A 14 51.790 -3.676 -1.442 1.00 0.00 H new ATOM 0 HD3 ARG A 14 51.712 -2.517 -2.754 1.00 0.00 H new ATOM 0 HE ARG A 14 54.107 -1.958 -1.370 1.00 0.00 H new ATOM 0 HH11 ARG A 14 52.662 -4.647 -3.162 1.00 0.00 H new ATOM 0 HH12 ARG A 14 54.222 -5.280 -3.698 1.00 0.00 H new ATOM 0 HH21 ARG A 14 56.106 -2.778 -2.073 1.00 0.00 H new ATOM 0 HH22 ARG A 14 56.162 -4.226 -3.084 1.00 0.00 H new ATOM 220 N LYS A 15 52.644 1.400 1.584 1.00 0.00 N ATOM 221 CA LYS A 15 52.887 1.415 3.014 1.00 0.00 C ATOM 222 C LYS A 15 51.997 2.451 3.683 1.00 0.00 C ATOM 223 O LYS A 15 51.556 2.266 4.813 1.00 0.00 O ATOM 224 CB LYS A 15 54.361 1.693 3.329 1.00 0.00 C ATOM 225 CG LYS A 15 55.238 0.444 3.391 1.00 0.00 C ATOM 226 CD LYS A 15 55.285 -0.293 2.061 1.00 0.00 C ATOM 227 CE LYS A 15 56.147 -1.548 2.150 1.00 0.00 C ATOM 228 NZ LYS A 15 55.683 -2.473 3.217 1.00 0.00 N ATOM 0 H LYS A 15 53.329 1.913 1.029 1.00 0.00 H new ATOM 0 HA LYS A 15 52.645 0.428 3.408 1.00 0.00 H new ATOM 0 HB2 LYS A 15 54.761 2.366 2.571 1.00 0.00 H new ATOM 0 HB3 LYS A 15 54.424 2.214 4.284 1.00 0.00 H new ATOM 0 HG2 LYS A 15 56.249 0.727 3.684 1.00 0.00 H new ATOM 0 HG3 LYS A 15 54.859 -0.226 4.162 1.00 0.00 H new ATOM 0 HD2 LYS A 15 54.274 -0.565 1.758 1.00 0.00 H new ATOM 0 HD3 LYS A 15 55.681 0.368 1.291 1.00 0.00 H new ATOM 0 HE2 LYS A 15 56.132 -2.066 1.191 1.00 0.00 H new ATOM 0 HE3 LYS A 15 57.181 -1.263 2.343 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 56.121 -3.406 3.082 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 55.954 -2.094 4.147 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 54.648 -2.566 3.170 1.00 0.00 H new ATOM 242 N LYS A 16 51.721 3.533 2.962 1.00 0.00 N ATOM 243 CA LYS A 16 50.856 4.591 3.466 1.00 0.00 C ATOM 244 C LYS A 16 49.443 4.082 3.665 1.00 0.00 C ATOM 245 O LYS A 16 48.856 4.272 4.724 1.00 0.00 O ATOM 246 CB LYS A 16 50.843 5.793 2.518 1.00 0.00 C ATOM 247 CG LYS A 16 52.145 6.567 2.470 1.00 0.00 C ATOM 248 CD LYS A 16 52.471 7.188 3.815 1.00 0.00 C ATOM 249 CE LYS A 16 53.753 7.994 3.754 1.00 0.00 C ATOM 250 NZ LYS A 16 54.132 8.529 5.083 1.00 0.00 N ATOM 0 H LYS A 16 52.086 3.699 2.024 1.00 0.00 H new ATOM 0 HA LYS A 16 51.257 4.911 4.428 1.00 0.00 H new ATOM 0 HB2 LYS A 16 50.604 5.445 1.513 1.00 0.00 H new ATOM 0 HB3 LYS A 16 50.043 6.469 2.820 1.00 0.00 H new ATOM 0 HG2 LYS A 16 52.954 5.902 2.169 1.00 0.00 H new ATOM 0 HG3 LYS A 16 52.077 7.349 1.714 1.00 0.00 H new ATOM 0 HD2 LYS A 16 51.649 7.831 4.129 1.00 0.00 H new ATOM 0 HD3 LYS A 16 52.567 6.404 4.566 1.00 0.00 H new ATOM 0 HE2 LYS A 16 54.558 7.367 3.372 1.00 0.00 H new ATOM 0 HE3 LYS A 16 53.631 8.819 3.052 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 55.014 9.074 4.999 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 53.375 9.148 5.437 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 54.274 7.741 5.747 1.00 0.00 H new ATOM 264 N ILE A 17 48.904 3.415 2.648 1.00 0.00 N ATOM 265 CA ILE A 17 47.550 2.879 2.720 1.00 0.00 C ATOM 266 C ILE A 17 47.418 1.900 3.895 1.00 0.00 C ATOM 267 O ILE A 17 46.359 1.789 4.509 1.00 0.00 O ATOM 268 CB ILE A 17 47.119 2.195 1.380 1.00 0.00 C ATOM 269 CG1 ILE A 17 45.624 1.864 1.386 1.00 0.00 C ATOM 270 CG2 ILE A 17 47.933 0.942 1.109 1.00 0.00 C ATOM 271 CD1 ILE A 17 44.731 3.085 1.391 1.00 0.00 C ATOM 0 H ILE A 17 49.384 3.234 1.766 1.00 0.00 H new ATOM 0 HA ILE A 17 46.876 3.719 2.887 1.00 0.00 H new ATOM 0 HB ILE A 17 47.313 2.906 0.577 1.00 0.00 H new ATOM 0 HG12 ILE A 17 45.391 1.258 0.510 1.00 0.00 H new ATOM 0 HG13 ILE A 17 45.399 1.257 2.263 1.00 0.00 H new ATOM 0 HG21 ILE A 17 47.607 0.492 0.171 1.00 0.00 H new ATOM 0 HG22 ILE A 17 48.989 1.202 1.039 1.00 0.00 H new ATOM 0 HG23 ILE A 17 47.787 0.231 1.922 1.00 0.00 H new ATOM 0 HD11 ILE A 17 43.687 2.772 1.395 1.00 0.00 H new ATOM 0 HD12 ILE A 17 44.935 3.681 2.281 1.00 0.00 H new ATOM 0 HD13 ILE A 17 44.927 3.683 0.501 1.00 0.00 H new ATOM 283 N VAL A 18 48.512 1.221 4.218 1.00 0.00 N ATOM 284 CA VAL A 18 48.542 0.291 5.335 1.00 0.00 C ATOM 285 C VAL A 18 48.606 1.038 6.672 1.00 0.00 C ATOM 286 O VAL A 18 47.785 0.805 7.563 1.00 0.00 O ATOM 287 CB VAL A 18 49.746 -0.681 5.219 1.00 0.00 C ATOM 288 CG1 VAL A 18 49.974 -1.433 6.522 1.00 0.00 C ATOM 289 CG2 VAL A 18 49.523 -1.663 4.080 1.00 0.00 C ATOM 0 H VAL A 18 49.396 1.300 3.716 1.00 0.00 H new ATOM 0 HA VAL A 18 47.619 -0.288 5.301 1.00 0.00 H new ATOM 0 HB VAL A 18 50.637 -0.089 5.009 1.00 0.00 H new ATOM 0 HG11 VAL A 18 50.824 -2.106 6.410 1.00 0.00 H new ATOM 0 HG12 VAL A 18 50.178 -0.721 7.322 1.00 0.00 H new ATOM 0 HG13 VAL A 18 49.084 -2.011 6.769 1.00 0.00 H new ATOM 0 HG21 VAL A 18 50.375 -2.339 4.010 1.00 0.00 H new ATOM 0 HG22 VAL A 18 48.617 -2.239 4.269 1.00 0.00 H new ATOM 0 HG23 VAL A 18 49.416 -1.116 3.143 1.00 0.00 H new ATOM 299 N ASP A 19 49.565 1.948 6.788 1.00 0.00 N ATOM 300 CA ASP A 19 49.770 2.712 8.024 1.00 0.00 C ATOM 301 C ASP A 19 48.563 3.589 8.348 1.00 0.00 C ATOM 302 O ASP A 19 48.181 3.740 9.514 1.00 0.00 O ATOM 303 CB ASP A 19 51.034 3.572 7.916 1.00 0.00 C ATOM 304 CG ASP A 19 51.329 4.341 9.188 1.00 0.00 C ATOM 305 OD1 ASP A 19 51.540 3.702 10.238 1.00 0.00 O ATOM 306 OD2 ASP A 19 51.373 5.591 9.139 1.00 0.00 O ATOM 0 H ASP A 19 50.219 2.180 6.040 1.00 0.00 H new ATOM 0 HA ASP A 19 49.893 1.997 8.838 1.00 0.00 H new ATOM 0 HB2 ASP A 19 51.884 2.933 7.677 1.00 0.00 H new ATOM 0 HB3 ASP A 19 50.921 4.274 7.090 1.00 0.00 H new ATOM 311 N LEU A 20 47.955 4.148 7.320 1.00 0.00 N ATOM 312 CA LEU A 20 46.796 5.008 7.497 1.00 0.00 C ATOM 313 C LEU A 20 45.530 4.190 7.760 1.00 0.00 C ATOM 314 O LEU A 20 44.508 4.731 8.177 1.00 0.00 O ATOM 315 CB LEU A 20 46.622 5.930 6.289 1.00 0.00 C ATOM 316 CG LEU A 20 47.789 6.899 6.040 1.00 0.00 C ATOM 317 CD1 LEU A 20 47.549 7.723 4.794 1.00 0.00 C ATOM 318 CD2 LEU A 20 48.007 7.804 7.242 1.00 0.00 C ATOM 0 H LEU A 20 48.244 4.023 6.350 1.00 0.00 H new ATOM 0 HA LEU A 20 46.967 5.630 8.376 1.00 0.00 H new ATOM 0 HB2 LEU A 20 46.483 5.316 5.399 1.00 0.00 H new ATOM 0 HB3 LEU A 20 45.709 6.511 6.422 1.00 0.00 H new ATOM 0 HG LEU A 20 48.691 6.306 5.890 1.00 0.00 H new ATOM 0 HD11 LEU A 20 48.388 8.401 4.639 1.00 0.00 H new ATOM 0 HD12 LEU A 20 47.453 7.061 3.933 1.00 0.00 H new ATOM 0 HD13 LEU A 20 46.632 8.301 4.911 1.00 0.00 H new ATOM 0 HD21 LEU A 20 48.838 8.481 7.042 1.00 0.00 H new ATOM 0 HD22 LEU A 20 47.103 8.384 7.429 1.00 0.00 H new ATOM 0 HD23 LEU A 20 48.236 7.197 8.118 1.00 0.00 H new ATOM 330 N HIS A 21 45.604 2.882 7.519 1.00 0.00 N ATOM 331 CA HIS A 21 44.487 1.990 7.832 1.00 0.00 C ATOM 332 C HIS A 21 44.559 1.579 9.280 1.00 0.00 C ATOM 333 O HIS A 21 43.596 1.067 9.848 1.00 0.00 O ATOM 334 CB HIS A 21 44.482 0.749 6.940 1.00 0.00 C ATOM 335 CG HIS A 21 43.474 0.818 5.833 1.00 0.00 C ATOM 336 ND1 HIS A 21 43.709 1.456 4.639 1.00 0.00 N ATOM 337 CD2 HIS A 21 42.213 0.336 5.755 1.00 0.00 C ATOM 338 CE1 HIS A 21 42.639 1.372 3.875 1.00 0.00 C ATOM 339 NE2 HIS A 21 41.716 0.695 4.525 1.00 0.00 N ATOM 0 H HIS A 21 46.417 2.419 7.112 1.00 0.00 H new ATOM 0 HA HIS A 21 43.561 2.534 7.645 1.00 0.00 H new ATOM 0 HB2 HIS A 21 45.475 0.615 6.510 1.00 0.00 H new ATOM 0 HB3 HIS A 21 44.279 -0.129 7.553 1.00 0.00 H new ATOM 0 HD1 HIS A 21 44.579 1.923 4.383 1.00 0.00 H new ATOM 0 HD2 HIS A 21 41.693 -0.226 6.517 1.00 0.00 H new ATOM 0 HE1 HIS A 21 42.537 1.788 2.884 1.00 0.00 H new ATOM 347 N LYS A 22 45.714 1.796 9.875 1.00 0.00 N ATOM 348 CA LYS A 22 45.910 1.499 11.267 1.00 0.00 C ATOM 349 C LYS A 22 45.220 2.566 12.094 1.00 0.00 C ATOM 350 O LYS A 22 44.560 2.270 13.088 1.00 0.00 O ATOM 351 CB LYS A 22 47.399 1.449 11.592 1.00 0.00 C ATOM 352 CG LYS A 22 47.814 0.242 12.412 1.00 0.00 C ATOM 353 CD LYS A 22 47.606 -1.056 11.644 1.00 0.00 C ATOM 354 CE LYS A 22 48.184 -2.239 12.405 1.00 0.00 C ATOM 355 NZ LYS A 22 47.971 -3.522 11.693 1.00 0.00 N ATOM 0 H LYS A 22 46.534 2.181 9.406 1.00 0.00 H new ATOM 0 HA LYS A 22 45.482 0.524 11.501 1.00 0.00 H new ATOM 0 HB2 LYS A 22 47.964 1.453 10.660 1.00 0.00 H new ATOM 0 HB3 LYS A 22 47.672 2.354 12.134 1.00 0.00 H new ATOM 0 HG2 LYS A 22 48.863 0.335 12.692 1.00 0.00 H new ATOM 0 HG3 LYS A 22 47.238 0.214 13.337 1.00 0.00 H new ATOM 0 HD2 LYS A 22 46.541 -1.215 11.473 1.00 0.00 H new ATOM 0 HD3 LYS A 22 48.079 -0.983 10.665 1.00 0.00 H new ATOM 0 HE2 LYS A 22 49.252 -2.083 12.558 1.00 0.00 H new ATOM 0 HE3 LYS A 22 47.725 -2.293 13.392 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 48.523 -4.272 12.157 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 46.961 -3.769 11.718 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 48.280 -3.426 10.705 1.00 0.00 H new ATOM 369 N SER A 23 45.363 3.809 11.662 1.00 0.00 N ATOM 370 CA SER A 23 44.705 4.917 12.313 1.00 0.00 C ATOM 371 C SER A 23 43.231 4.956 11.908 1.00 0.00 C ATOM 372 O SER A 23 42.347 5.182 12.739 1.00 0.00 O ATOM 373 CB SER A 23 45.405 6.229 11.953 1.00 0.00 C ATOM 374 OG SER A 23 45.636 6.312 10.556 1.00 0.00 O ATOM 0 H SER A 23 45.934 4.071 10.858 1.00 0.00 H new ATOM 0 HA SER A 23 44.763 4.786 13.394 1.00 0.00 H new ATOM 0 HB2 SER A 23 44.794 7.072 12.275 1.00 0.00 H new ATOM 0 HB3 SER A 23 46.353 6.299 12.487 1.00 0.00 H new ATOM 0 HG SER A 23 46.083 7.159 10.348 1.00 0.00 H new ATOM 380 N GLY A 24 42.979 4.733 10.621 1.00 0.00 N ATOM 381 CA GLY A 24 41.617 4.676 10.112 1.00 0.00 C ATOM 382 C GLY A 24 40.996 6.042 9.866 1.00 0.00 C ATOM 383 O GLY A 24 40.169 6.201 8.970 1.00 0.00 O ATOM 0 H GLY A 24 43.701 4.589 9.915 1.00 0.00 H new ATOM 0 HA2 GLY A 24 41.611 4.111 9.180 1.00 0.00 H new ATOM 0 HA3 GLY A 24 40.997 4.128 10.821 1.00 0.00 H new ATOM 387 N SER A 25 41.401 7.027 10.641 1.00 0.00 N ATOM 388 CA SER A 25 40.846 8.366 10.538 1.00 0.00 C ATOM 389 C SER A 25 41.309 9.087 9.268 1.00 0.00 C ATOM 390 O SER A 25 40.763 10.124 8.902 1.00 0.00 O ATOM 391 CB SER A 25 41.215 9.169 11.780 1.00 0.00 C ATOM 392 OG SER A 25 42.563 8.918 12.161 1.00 0.00 O ATOM 0 H SER A 25 42.120 6.926 11.357 1.00 0.00 H new ATOM 0 HA SER A 25 39.762 8.277 10.472 1.00 0.00 H new ATOM 0 HB2 SER A 25 41.079 10.233 11.585 1.00 0.00 H new ATOM 0 HB3 SER A 25 40.546 8.908 12.600 1.00 0.00 H new ATOM 0 HG SER A 25 42.781 9.444 12.959 1.00 0.00 H new ATOM 398 N SER A 26 42.301 8.526 8.595 1.00 0.00 N ATOM 399 CA SER A 26 42.833 9.125 7.380 1.00 0.00 C ATOM 400 C SER A 26 42.312 8.405 6.133 1.00 0.00 C ATOM 401 O SER A 26 42.665 8.762 5.007 1.00 0.00 O ATOM 402 CB SER A 26 44.359 9.068 7.414 1.00 0.00 C ATOM 403 OG SER A 26 44.853 9.539 8.656 1.00 0.00 O ATOM 0 H SER A 26 42.755 7.655 8.870 1.00 0.00 H new ATOM 0 HA SER A 26 42.502 10.162 7.332 1.00 0.00 H new ATOM 0 HB2 SER A 26 44.693 8.043 7.250 1.00 0.00 H new ATOM 0 HB3 SER A 26 44.768 9.670 6.603 1.00 0.00 H new ATOM 0 HG SER A 26 45.794 9.795 8.558 1.00 0.00 H new ATOM 409 N LEU A 27 41.452 7.408 6.342 1.00 0.00 N ATOM 410 CA LEU A 27 40.923 6.591 5.246 1.00 0.00 C ATOM 411 C LEU A 27 40.149 7.440 4.233 1.00 0.00 C ATOM 412 O LEU A 27 40.472 7.445 3.041 1.00 0.00 O ATOM 413 CB LEU A 27 40.036 5.457 5.809 1.00 0.00 C ATOM 414 CG LEU A 27 39.597 4.356 4.819 1.00 0.00 C ATOM 415 CD1 LEU A 27 39.219 3.097 5.575 1.00 0.00 C ATOM 416 CD2 LEU A 27 38.416 4.815 3.968 1.00 0.00 C ATOM 0 H LEU A 27 41.105 7.145 7.264 1.00 0.00 H new ATOM 0 HA LEU A 27 41.766 6.147 4.717 1.00 0.00 H new ATOM 0 HB2 LEU A 27 40.574 4.981 6.629 1.00 0.00 H new ATOM 0 HB3 LEU A 27 39.139 5.907 6.235 1.00 0.00 H new ATOM 0 HG LEU A 27 40.437 4.147 4.157 1.00 0.00 H new ATOM 0 HD11 LEU A 27 38.911 2.327 4.868 1.00 0.00 H new ATOM 0 HD12 LEU A 27 40.078 2.743 6.145 1.00 0.00 H new ATOM 0 HD13 LEU A 27 38.396 3.315 6.256 1.00 0.00 H new ATOM 0 HD21 LEU A 27 38.131 4.018 3.281 1.00 0.00 H new ATOM 0 HD22 LEU A 27 37.573 5.055 4.615 1.00 0.00 H new ATOM 0 HD23 LEU A 27 38.700 5.700 3.399 1.00 0.00 H new ATOM 428 N GLY A 28 39.144 8.162 4.712 1.00 0.00 N ATOM 429 CA GLY A 28 38.311 8.973 3.834 1.00 0.00 C ATOM 430 C GLY A 28 39.068 10.114 3.181 1.00 0.00 C ATOM 431 O GLY A 28 38.686 10.590 2.114 1.00 0.00 O ATOM 0 H GLY A 28 38.887 8.203 5.698 1.00 0.00 H new ATOM 0 HA2 GLY A 28 37.885 8.337 3.058 1.00 0.00 H new ATOM 0 HA3 GLY A 28 37.477 9.379 4.407 1.00 0.00 H new ATOM 435 N ALA A 29 40.141 10.545 3.818 1.00 0.00 N ATOM 436 CA ALA A 29 40.951 11.634 3.303 1.00 0.00 C ATOM 437 C ALA A 29 41.736 11.203 2.067 1.00 0.00 C ATOM 438 O ALA A 29 41.617 11.811 1.000 1.00 0.00 O ATOM 439 CB ALA A 29 41.895 12.148 4.380 1.00 0.00 C ATOM 0 H ALA A 29 40.474 10.154 4.699 1.00 0.00 H new ATOM 0 HA ALA A 29 40.281 12.442 3.009 1.00 0.00 H new ATOM 0 HB1 ALA A 29 42.495 12.964 3.978 1.00 0.00 H new ATOM 0 HB2 ALA A 29 41.316 12.508 5.230 1.00 0.00 H new ATOM 0 HB3 ALA A 29 42.551 11.340 4.704 1.00 0.00 H new ATOM 445 N ILE A 30 42.517 10.139 2.209 1.00 0.00 N ATOM 446 CA ILE A 30 43.354 9.654 1.115 1.00 0.00 C ATOM 447 C ILE A 30 42.531 9.087 -0.036 1.00 0.00 C ATOM 448 O ILE A 30 42.859 9.297 -1.207 1.00 0.00 O ATOM 449 CB ILE A 30 44.378 8.597 1.592 1.00 0.00 C ATOM 450 CG1 ILE A 30 43.674 7.450 2.332 1.00 0.00 C ATOM 451 CG2 ILE A 30 45.428 9.251 2.475 1.00 0.00 C ATOM 452 CD1 ILE A 30 44.606 6.369 2.828 1.00 0.00 C ATOM 0 H ILE A 30 42.589 9.595 3.069 1.00 0.00 H new ATOM 0 HA ILE A 30 43.898 10.526 0.751 1.00 0.00 H new ATOM 0 HB ILE A 30 44.875 8.173 0.719 1.00 0.00 H new ATOM 0 HG12 ILE A 30 43.128 7.861 3.181 1.00 0.00 H new ATOM 0 HG13 ILE A 30 42.937 7.001 1.666 1.00 0.00 H new ATOM 0 HG21 ILE A 30 46.145 8.499 2.806 1.00 0.00 H new ATOM 0 HG22 ILE A 30 45.948 10.024 1.910 1.00 0.00 H new ATOM 0 HG23 ILE A 30 44.945 9.699 3.343 1.00 0.00 H new ATOM 0 HD11 ILE A 30 44.029 5.598 3.339 1.00 0.00 H new ATOM 0 HD12 ILE A 30 45.134 5.928 1.983 1.00 0.00 H new ATOM 0 HD13 ILE A 30 45.328 6.801 3.521 1.00 0.00 H new ATOM 464 N SER A 31 41.451 8.390 0.292 1.00 0.00 N ATOM 465 CA SER A 31 40.598 7.803 -0.728 1.00 0.00 C ATOM 466 C SER A 31 39.932 8.889 -1.562 1.00 0.00 C ATOM 467 O SER A 31 39.635 8.691 -2.741 1.00 0.00 O ATOM 468 CB SER A 31 39.550 6.890 -0.089 1.00 0.00 C ATOM 469 OG SER A 31 38.866 7.558 0.956 1.00 0.00 O ATOM 0 H SER A 31 41.148 8.219 1.251 1.00 0.00 H new ATOM 0 HA SER A 31 41.219 7.200 -1.391 1.00 0.00 H new ATOM 0 HB2 SER A 31 38.836 6.564 -0.846 1.00 0.00 H new ATOM 0 HB3 SER A 31 40.032 5.994 0.301 1.00 0.00 H new ATOM 0 HG SER A 31 39.272 7.322 1.816 1.00 0.00 H new ATOM 475 N LYS A 32 39.722 10.041 -0.949 1.00 0.00 N ATOM 476 CA LYS A 32 39.102 11.164 -1.617 1.00 0.00 C ATOM 477 C LYS A 32 40.133 11.954 -2.414 1.00 0.00 C ATOM 478 O LYS A 32 39.927 12.251 -3.588 1.00 0.00 O ATOM 479 CB LYS A 32 38.431 12.068 -0.590 1.00 0.00 C ATOM 480 CG LYS A 32 37.667 13.238 -1.184 1.00 0.00 C ATOM 481 CD LYS A 32 37.042 14.119 -0.102 1.00 0.00 C ATOM 482 CE LYS A 32 35.795 13.488 0.529 1.00 0.00 C ATOM 483 NZ LYS A 32 36.097 12.300 1.380 1.00 0.00 N ATOM 0 H LYS A 32 39.977 10.221 0.022 1.00 0.00 H new ATOM 0 HA LYS A 32 38.350 10.785 -2.310 1.00 0.00 H new ATOM 0 HB2 LYS A 32 37.745 11.469 0.009 1.00 0.00 H new ATOM 0 HB3 LYS A 32 39.192 12.454 0.088 1.00 0.00 H new ATOM 0 HG2 LYS A 32 38.340 13.838 -1.796 1.00 0.00 H new ATOM 0 HG3 LYS A 32 36.885 12.863 -1.844 1.00 0.00 H new ATOM 0 HD2 LYS A 32 37.781 14.310 0.676 1.00 0.00 H new ATOM 0 HD3 LYS A 32 36.777 15.084 -0.534 1.00 0.00 H new ATOM 0 HE2 LYS A 32 35.284 14.238 1.133 1.00 0.00 H new ATOM 0 HE3 LYS A 32 35.106 13.193 -0.263 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 35.464 12.294 2.205 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 35.952 11.431 0.827 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 37.085 12.345 1.701 1.00 0.00 H new ATOM 497 N ARG A 33 41.252 12.275 -1.773 1.00 0.00 N ATOM 498 CA ARG A 33 42.304 13.066 -2.407 1.00 0.00 C ATOM 499 C ARG A 33 42.900 12.364 -3.626 1.00 0.00 C ATOM 500 O ARG A 33 43.019 12.963 -4.696 1.00 0.00 O ATOM 501 CB ARG A 33 43.407 13.424 -1.400 1.00 0.00 C ATOM 502 CG ARG A 33 44.596 14.140 -2.028 1.00 0.00 C ATOM 503 CD ARG A 33 45.577 14.652 -0.982 1.00 0.00 C ATOM 504 NE ARG A 33 46.068 13.592 -0.094 1.00 0.00 N ATOM 505 CZ ARG A 33 47.253 12.981 -0.222 1.00 0.00 C ATOM 506 NH1 ARG A 33 48.025 13.240 -1.269 1.00 0.00 N ATOM 507 NH2 ARG A 33 47.650 12.102 0.691 1.00 0.00 N ATOM 0 H ARG A 33 41.455 11.999 -0.812 1.00 0.00 H new ATOM 0 HA ARG A 33 41.838 13.987 -2.757 1.00 0.00 H new ATOM 0 HB2 ARG A 33 42.984 14.056 -0.619 1.00 0.00 H new ATOM 0 HB3 ARG A 33 43.757 12.512 -0.917 1.00 0.00 H new ATOM 0 HG2 ARG A 33 45.112 13.459 -2.705 1.00 0.00 H new ATOM 0 HG3 ARG A 33 44.238 14.976 -2.629 1.00 0.00 H new ATOM 0 HD2 ARG A 33 46.424 15.120 -1.484 1.00 0.00 H new ATOM 0 HD3 ARG A 33 45.093 15.425 -0.385 1.00 0.00 H new ATOM 0 HE ARG A 33 45.464 13.300 0.675 1.00 0.00 H new ATOM 0 HH11 ARG A 33 47.716 13.905 -1.978 1.00 0.00 H new ATOM 0 HH12 ARG A 33 48.927 12.774 -1.365 1.00 0.00 H new ATOM 0 HH21 ARG A 33 47.052 11.892 1.490 1.00 0.00 H new ATOM 0 HH22 ARG A 33 48.553 11.637 0.593 1.00 0.00 H new ATOM 521 N LEU A 34 43.264 11.101 -3.475 1.00 0.00 N ATOM 522 CA LEU A 34 43.881 10.357 -4.575 1.00 0.00 C ATOM 523 C LEU A 34 42.830 9.675 -5.441 1.00 0.00 C ATOM 524 O LEU A 34 43.152 9.138 -6.504 1.00 0.00 O ATOM 525 CB LEU A 34 44.883 9.302 -4.055 1.00 0.00 C ATOM 526 CG LEU A 34 46.154 9.824 -3.352 1.00 0.00 C ATOM 527 CD1 LEU A 34 46.827 10.919 -4.166 1.00 0.00 C ATOM 528 CD2 LEU A 34 45.851 10.298 -1.940 1.00 0.00 C ATOM 0 H LEU A 34 43.147 10.569 -2.613 1.00 0.00 H new ATOM 0 HA LEU A 34 44.422 11.084 -5.181 1.00 0.00 H new ATOM 0 HB2 LEU A 34 44.356 8.649 -3.359 1.00 0.00 H new ATOM 0 HB3 LEU A 34 45.193 8.685 -4.899 1.00 0.00 H new ATOM 0 HG LEU A 34 46.852 8.990 -3.278 1.00 0.00 H new ATOM 0 HD11 LEU A 34 47.719 11.265 -3.643 1.00 0.00 H new ATOM 0 HD12 LEU A 34 47.109 10.525 -5.143 1.00 0.00 H new ATOM 0 HD13 LEU A 34 46.136 11.752 -4.296 1.00 0.00 H new ATOM 0 HD21 LEU A 34 46.767 10.659 -1.473 1.00 0.00 H new ATOM 0 HD22 LEU A 34 45.120 11.105 -1.976 1.00 0.00 H new ATOM 0 HD23 LEU A 34 45.449 9.470 -1.357 1.00 0.00 H new ATOM 540 N LYS A 35 41.573 9.717 -4.990 1.00 0.00 N ATOM 541 CA LYS A 35 40.466 9.041 -5.676 1.00 0.00 C ATOM 542 C LYS A 35 40.771 7.559 -5.827 1.00 0.00 C ATOM 543 O LYS A 35 40.876 7.038 -6.940 1.00 0.00 O ATOM 544 CB LYS A 35 40.146 9.669 -7.052 1.00 0.00 C ATOM 545 CG LYS A 35 39.559 11.076 -6.994 1.00 0.00 C ATOM 546 CD LYS A 35 40.634 12.129 -6.792 1.00 0.00 C ATOM 547 CE LYS A 35 40.035 13.520 -6.707 1.00 0.00 C ATOM 548 NZ LYS A 35 41.082 14.562 -6.602 1.00 0.00 N ATOM 0 H LYS A 35 41.294 10.216 -4.145 1.00 0.00 H new ATOM 0 HA LYS A 35 39.578 9.169 -5.057 1.00 0.00 H new ATOM 0 HB2 LYS A 35 41.061 9.697 -7.644 1.00 0.00 H new ATOM 0 HB3 LYS A 35 39.445 9.020 -7.577 1.00 0.00 H new ATOM 0 HG2 LYS A 35 39.018 11.282 -7.917 1.00 0.00 H new ATOM 0 HG3 LYS A 35 38.836 11.135 -6.181 1.00 0.00 H new ATOM 0 HD2 LYS A 35 41.190 11.914 -5.879 1.00 0.00 H new ATOM 0 HD3 LYS A 35 41.346 12.087 -7.616 1.00 0.00 H new ATOM 0 HE2 LYS A 35 39.423 13.707 -7.589 1.00 0.00 H new ATOM 0 HE3 LYS A 35 39.374 13.579 -5.842 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 40.671 15.428 -6.198 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 41.849 14.223 -5.987 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 41.462 14.768 -7.548 1.00 0.00 H new ATOM 562 N VAL A 36 40.930 6.896 -4.702 1.00 0.00 N ATOM 563 CA VAL A 36 41.261 5.486 -4.681 1.00 0.00 C ATOM 564 C VAL A 36 40.007 4.645 -4.903 1.00 0.00 C ATOM 565 O VAL A 36 38.988 4.858 -4.239 1.00 0.00 O ATOM 566 CB VAL A 36 41.916 5.088 -3.332 1.00 0.00 C ATOM 567 CG1 VAL A 36 42.345 3.628 -3.344 1.00 0.00 C ATOM 568 CG2 VAL A 36 43.101 5.993 -3.023 1.00 0.00 C ATOM 0 H VAL A 36 40.834 7.317 -3.778 1.00 0.00 H new ATOM 0 HA VAL A 36 41.973 5.298 -5.485 1.00 0.00 H new ATOM 0 HB VAL A 36 41.172 5.215 -2.545 1.00 0.00 H new ATOM 0 HG11 VAL A 36 42.801 3.375 -2.387 1.00 0.00 H new ATOM 0 HG12 VAL A 36 41.474 2.994 -3.510 1.00 0.00 H new ATOM 0 HG13 VAL A 36 43.068 3.468 -4.144 1.00 0.00 H new ATOM 0 HG21 VAL A 36 43.546 5.698 -2.073 1.00 0.00 H new ATOM 0 HG22 VAL A 36 43.844 5.903 -3.816 1.00 0.00 H new ATOM 0 HG23 VAL A 36 42.762 7.027 -2.959 1.00 0.00 H new ATOM 578 N PRO A 37 40.055 3.703 -5.866 1.00 0.00 N ATOM 579 CA PRO A 37 38.931 2.809 -6.147 1.00 0.00 C ATOM 580 C PRO A 37 38.522 2.016 -4.906 1.00 0.00 C ATOM 581 O PRO A 37 39.326 1.264 -4.340 1.00 0.00 O ATOM 582 CB PRO A 37 39.471 1.871 -7.232 1.00 0.00 C ATOM 583 CG PRO A 37 40.600 2.615 -7.852 1.00 0.00 C ATOM 584 CD PRO A 37 41.199 3.449 -6.760 1.00 0.00 C ATOM 0 HA PRO A 37 38.039 3.353 -6.457 1.00 0.00 H new ATOM 0 HB2 PRO A 37 39.807 0.926 -6.806 1.00 0.00 H new ATOM 0 HB3 PRO A 37 38.703 1.634 -7.968 1.00 0.00 H new ATOM 0 HG2 PRO A 37 41.338 1.928 -8.267 1.00 0.00 H new ATOM 0 HG3 PRO A 37 40.250 3.241 -8.673 1.00 0.00 H new ATOM 0 HD2 PRO A 37 42.003 2.922 -6.246 1.00 0.00 H new ATOM 0 HD3 PRO A 37 41.622 4.376 -7.147 1.00 0.00 H new ATOM 592 N ARG A 38 37.274 2.193 -4.496 1.00 0.00 N ATOM 593 CA ARG A 38 36.725 1.554 -3.299 1.00 0.00 C ATOM 594 C ARG A 38 36.872 0.024 -3.317 1.00 0.00 C ATOM 595 O ARG A 38 37.061 -0.603 -2.271 1.00 0.00 O ATOM 596 CB ARG A 38 35.258 1.966 -3.113 1.00 0.00 C ATOM 597 CG ARG A 38 34.388 1.752 -4.344 1.00 0.00 C ATOM 598 CD ARG A 38 33.062 2.485 -4.217 1.00 0.00 C ATOM 599 NE ARG A 38 33.253 3.930 -4.043 1.00 0.00 N ATOM 600 CZ ARG A 38 32.386 4.866 -4.434 1.00 0.00 C ATOM 601 NH1 ARG A 38 31.259 4.525 -5.049 1.00 0.00 N ATOM 602 NH2 ARG A 38 32.652 6.146 -4.204 1.00 0.00 N ATOM 0 H ARG A 38 36.605 2.788 -4.986 1.00 0.00 H new ATOM 0 HA ARG A 38 37.308 1.903 -2.447 1.00 0.00 H new ATOM 0 HB2 ARG A 38 34.836 1.401 -2.282 1.00 0.00 H new ATOM 0 HB3 ARG A 38 35.221 3.019 -2.834 1.00 0.00 H new ATOM 0 HG2 ARG A 38 34.916 2.102 -5.231 1.00 0.00 H new ATOM 0 HG3 ARG A 38 34.205 0.686 -4.482 1.00 0.00 H new ATOM 0 HD2 ARG A 38 32.459 2.302 -5.107 1.00 0.00 H new ATOM 0 HD3 ARG A 38 32.506 2.087 -3.368 1.00 0.00 H new ATOM 0 HE ARG A 38 34.112 4.242 -3.590 1.00 0.00 H new ATOM 0 HH11 ARG A 38 31.051 3.542 -5.225 1.00 0.00 H new ATOM 0 HH12 ARG A 38 30.601 5.246 -5.345 1.00 0.00 H new ATOM 0 HH21 ARG A 38 33.516 6.410 -3.730 1.00 0.00 H new ATOM 0 HH22 ARG A 38 31.993 6.865 -4.501 1.00 0.00 H new ATOM 616 N SER A 39 36.799 -0.569 -4.487 1.00 0.00 N ATOM 617 CA SER A 39 36.941 -2.004 -4.603 1.00 0.00 C ATOM 618 C SER A 39 38.412 -2.419 -4.529 1.00 0.00 C ATOM 619 O SER A 39 38.754 -3.401 -3.872 1.00 0.00 O ATOM 620 CB SER A 39 36.307 -2.495 -5.902 1.00 0.00 C ATOM 621 OG SER A 39 34.922 -2.187 -5.932 1.00 0.00 O ATOM 0 H SER A 39 36.643 -0.082 -5.370 1.00 0.00 H new ATOM 0 HA SER A 39 36.421 -2.467 -3.764 1.00 0.00 H new ATOM 0 HB2 SER A 39 36.806 -2.032 -6.754 1.00 0.00 H new ATOM 0 HB3 SER A 39 36.447 -3.572 -5.997 1.00 0.00 H new ATOM 0 HG SER A 39 34.534 -2.508 -6.773 1.00 0.00 H new ATOM 627 N SER A 40 39.280 -1.646 -5.172 1.00 0.00 N ATOM 628 CA SER A 40 40.703 -1.962 -5.212 1.00 0.00 C ATOM 629 C SER A 40 41.371 -1.744 -3.855 1.00 0.00 C ATOM 630 O SER A 40 42.305 -2.468 -3.491 1.00 0.00 O ATOM 631 CB SER A 40 41.393 -1.141 -6.292 1.00 0.00 C ATOM 632 OG SER A 40 40.749 -1.328 -7.546 1.00 0.00 O ATOM 0 H SER A 40 39.023 -0.796 -5.673 1.00 0.00 H new ATOM 0 HA SER A 40 40.803 -3.020 -5.454 1.00 0.00 H new ATOM 0 HB2 SER A 40 41.376 -0.085 -6.021 1.00 0.00 H new ATOM 0 HB3 SER A 40 42.440 -1.434 -6.367 1.00 0.00 H new ATOM 0 HG SER A 40 41.203 -0.793 -8.230 1.00 0.00 H new ATOM 638 N VAL A 41 40.893 -0.756 -3.103 1.00 0.00 N ATOM 639 CA VAL A 41 41.441 -0.492 -1.780 1.00 0.00 C ATOM 640 C VAL A 41 41.062 -1.624 -0.824 1.00 0.00 C ATOM 641 O VAL A 41 41.785 -1.928 0.118 1.00 0.00 O ATOM 642 CB VAL A 41 40.973 0.881 -1.208 1.00 0.00 C ATOM 643 CG1 VAL A 41 39.480 0.894 -0.928 1.00 0.00 C ATOM 644 CG2 VAL A 41 41.761 1.243 0.044 1.00 0.00 C ATOM 0 H VAL A 41 40.136 -0.133 -3.385 1.00 0.00 H new ATOM 0 HA VAL A 41 42.526 -0.444 -1.878 1.00 0.00 H new ATOM 0 HB VAL A 41 41.170 1.636 -1.969 1.00 0.00 H new ATOM 0 HG11 VAL A 41 39.193 1.868 -0.531 1.00 0.00 H new ATOM 0 HG12 VAL A 41 38.935 0.704 -1.853 1.00 0.00 H new ATOM 0 HG13 VAL A 41 39.240 0.120 -0.200 1.00 0.00 H new ATOM 0 HG21 VAL A 41 41.417 2.205 0.425 1.00 0.00 H new ATOM 0 HG22 VAL A 41 41.609 0.476 0.804 1.00 0.00 H new ATOM 0 HG23 VAL A 41 42.821 1.308 -0.200 1.00 0.00 H new ATOM 654 N GLN A 42 39.932 -2.264 -1.097 1.00 0.00 N ATOM 655 CA GLN A 42 39.478 -3.381 -0.295 1.00 0.00 C ATOM 656 C GLN A 42 40.290 -4.627 -0.646 1.00 0.00 C ATOM 657 O GLN A 42 40.477 -5.518 0.177 1.00 0.00 O ATOM 658 CB GLN A 42 37.990 -3.629 -0.535 1.00 0.00 C ATOM 659 CG GLN A 42 37.356 -4.593 0.454 1.00 0.00 C ATOM 660 CD GLN A 42 35.872 -4.784 0.212 1.00 0.00 C ATOM 661 OE1 GLN A 42 35.462 -4.726 -1.039 1.00 0.00 O flip ATOM 662 NE2 GLN A 42 35.101 -4.990 1.146 1.00 0.00 N flip ATOM 0 H GLN A 42 39.314 -2.023 -1.872 1.00 0.00 H new ATOM 0 HA GLN A 42 39.623 -3.149 0.760 1.00 0.00 H new ATOM 0 HB2 GLN A 42 37.461 -2.677 -0.488 1.00 0.00 H new ATOM 0 HB3 GLN A 42 37.855 -4.019 -1.544 1.00 0.00 H new ATOM 0 HG2 GLN A 42 37.858 -5.558 0.388 1.00 0.00 H new ATOM 0 HG3 GLN A 42 37.510 -4.222 1.467 1.00 0.00 H new ATOM 0 HE21 GLN A 42 35.456 -5.028 2.101 1.00 0.00 H new ATOM 0 HE22 GLN A 42 34.106 -5.123 0.966 1.00 0.00 H new ATOM 671 N THR A 43 40.782 -4.665 -1.873 1.00 0.00 N ATOM 672 CA THR A 43 41.586 -5.772 -2.344 1.00 0.00 C ATOM 673 C THR A 43 42.932 -5.818 -1.612 1.00 0.00 C ATOM 674 O THR A 43 43.357 -6.875 -1.131 1.00 0.00 O ATOM 675 CB THR A 43 41.826 -5.657 -3.865 1.00 0.00 C ATOM 676 OG1 THR A 43 40.567 -5.532 -4.541 1.00 0.00 O ATOM 677 CG2 THR A 43 42.566 -6.877 -4.396 1.00 0.00 C ATOM 0 H THR A 43 40.634 -3.931 -2.566 1.00 0.00 H new ATOM 0 HA THR A 43 41.042 -6.694 -2.137 1.00 0.00 H new ATOM 0 HB THR A 43 42.438 -4.774 -4.050 1.00 0.00 H new ATOM 0 HG1 THR A 43 40.131 -4.697 -4.269 1.00 0.00 H new ATOM 0 HG21 THR A 43 42.722 -6.769 -5.469 1.00 0.00 H new ATOM 0 HG22 THR A 43 43.531 -6.963 -3.896 1.00 0.00 H new ATOM 0 HG23 THR A 43 41.976 -7.773 -4.203 1.00 0.00 H new ATOM 685 N ILE A 44 43.584 -4.663 -1.505 1.00 0.00 N ATOM 686 CA ILE A 44 44.886 -4.585 -0.863 1.00 0.00 C ATOM 687 C ILE A 44 44.776 -4.856 0.646 1.00 0.00 C ATOM 688 O ILE A 44 45.613 -5.555 1.218 1.00 0.00 O ATOM 689 CB ILE A 44 45.602 -3.212 -1.163 1.00 0.00 C ATOM 690 CG1 ILE A 44 47.093 -3.214 -0.718 1.00 0.00 C ATOM 691 CG2 ILE A 44 44.854 -2.040 -0.543 1.00 0.00 C ATOM 692 CD1 ILE A 44 47.329 -2.978 0.767 1.00 0.00 C ATOM 0 H ILE A 44 43.230 -3.772 -1.855 1.00 0.00 H new ATOM 0 HA ILE A 44 45.513 -5.367 -1.290 1.00 0.00 H new ATOM 0 HB ILE A 44 45.586 -3.087 -2.246 1.00 0.00 H new ATOM 0 HG12 ILE A 44 47.535 -4.172 -0.992 1.00 0.00 H new ATOM 0 HG13 ILE A 44 47.624 -2.446 -1.280 1.00 0.00 H new ATOM 0 HG21 ILE A 44 45.378 -1.112 -0.772 1.00 0.00 H new ATOM 0 HG22 ILE A 44 43.844 -1.996 -0.951 1.00 0.00 H new ATOM 0 HG23 ILE A 44 44.804 -2.171 0.538 1.00 0.00 H new ATOM 0 HD11 ILE A 44 48.399 -2.998 0.973 1.00 0.00 H new ATOM 0 HD12 ILE A 44 46.923 -2.007 1.050 1.00 0.00 H new ATOM 0 HD13 ILE A 44 46.834 -3.760 1.343 1.00 0.00 H new ATOM 704 N VAL A 45 43.724 -4.343 1.280 1.00 0.00 N ATOM 705 CA VAL A 45 43.552 -4.542 2.716 1.00 0.00 C ATOM 706 C VAL A 45 43.161 -5.980 3.039 1.00 0.00 C ATOM 707 O VAL A 45 43.419 -6.466 4.140 1.00 0.00 O ATOM 708 CB VAL A 45 42.525 -3.563 3.333 1.00 0.00 C ATOM 709 CG1 VAL A 45 42.950 -2.128 3.098 1.00 0.00 C ATOM 710 CG2 VAL A 45 41.129 -3.811 2.790 1.00 0.00 C ATOM 0 H VAL A 45 42.990 -3.796 0.831 1.00 0.00 H new ATOM 0 HA VAL A 45 44.522 -4.332 3.167 1.00 0.00 H new ATOM 0 HB VAL A 45 42.496 -3.741 4.408 1.00 0.00 H new ATOM 0 HG11 VAL A 45 42.215 -1.454 3.539 1.00 0.00 H new ATOM 0 HG12 VAL A 45 43.923 -1.956 3.559 1.00 0.00 H new ATOM 0 HG13 VAL A 45 43.018 -1.940 2.027 1.00 0.00 H new ATOM 0 HG21 VAL A 45 40.432 -3.107 3.244 1.00 0.00 H new ATOM 0 HG22 VAL A 45 41.130 -3.675 1.708 1.00 0.00 H new ATOM 0 HG23 VAL A 45 40.822 -4.830 3.028 1.00 0.00 H new ATOM 720 N ARG A 46 42.556 -6.667 2.073 1.00 0.00 N ATOM 721 CA ARG A 46 42.162 -8.047 2.274 1.00 0.00 C ATOM 722 C ARG A 46 43.387 -8.946 2.345 1.00 0.00 C ATOM 723 O ARG A 46 43.516 -9.764 3.260 1.00 0.00 O ATOM 724 CB ARG A 46 41.211 -8.524 1.174 1.00 0.00 C ATOM 725 CG ARG A 46 40.713 -9.939 1.396 1.00 0.00 C ATOM 726 CD ARG A 46 39.652 -10.333 0.392 1.00 0.00 C ATOM 727 NE ARG A 46 39.163 -11.691 0.639 1.00 0.00 N ATOM 728 CZ ARG A 46 37.874 -12.036 0.718 1.00 0.00 C ATOM 729 NH1 ARG A 46 36.922 -11.119 0.596 1.00 0.00 N ATOM 730 NH2 ARG A 46 37.542 -13.302 0.931 1.00 0.00 N ATOM 0 H ARG A 46 42.332 -6.289 1.153 1.00 0.00 H new ATOM 0 HA ARG A 46 41.629 -8.105 3.223 1.00 0.00 H new ATOM 0 HB2 ARG A 46 40.357 -7.848 1.121 1.00 0.00 H new ATOM 0 HB3 ARG A 46 41.721 -8.470 0.212 1.00 0.00 H new ATOM 0 HG2 ARG A 46 41.551 -10.633 1.328 1.00 0.00 H new ATOM 0 HG3 ARG A 46 40.308 -10.026 2.404 1.00 0.00 H new ATOM 0 HD2 ARG A 46 38.821 -9.630 0.444 1.00 0.00 H new ATOM 0 HD3 ARG A 46 40.061 -10.269 -0.616 1.00 0.00 H new ATOM 0 HE ARG A 46 39.857 -12.428 0.760 1.00 0.00 H new ATOM 0 HH11 ARG A 46 37.172 -10.142 0.441 1.00 0.00 H new ATOM 0 HH12 ARG A 46 35.941 -11.391 0.658 1.00 0.00 H new ATOM 0 HH21 ARG A 46 38.269 -14.010 1.034 1.00 0.00 H new ATOM 0 HH22 ARG A 46 36.559 -13.568 0.992 1.00 0.00 H new ATOM 744 N LYS A 47 44.304 -8.783 1.395 1.00 0.00 N ATOM 745 CA LYS A 47 45.526 -9.573 1.403 1.00 0.00 C ATOM 746 C LYS A 47 46.409 -9.151 2.569 1.00 0.00 C ATOM 747 O LYS A 47 47.156 -9.953 3.115 1.00 0.00 O ATOM 748 CB LYS A 47 46.284 -9.471 0.071 1.00 0.00 C ATOM 749 CG LYS A 47 46.747 -8.075 -0.296 1.00 0.00 C ATOM 750 CD LYS A 47 47.578 -8.102 -1.565 1.00 0.00 C ATOM 751 CE LYS A 47 48.046 -6.714 -1.958 1.00 0.00 C ATOM 752 NZ LYS A 47 48.911 -6.750 -3.158 1.00 0.00 N ATOM 0 H LYS A 47 44.225 -8.122 0.623 1.00 0.00 H new ATOM 0 HA LYS A 47 45.250 -10.620 1.529 1.00 0.00 H new ATOM 0 HB2 LYS A 47 47.154 -10.127 0.114 1.00 0.00 H new ATOM 0 HB3 LYS A 47 45.641 -9.846 -0.726 1.00 0.00 H new ATOM 0 HG2 LYS A 47 45.883 -7.425 -0.435 1.00 0.00 H new ATOM 0 HG3 LYS A 47 47.334 -7.655 0.520 1.00 0.00 H new ATOM 0 HD2 LYS A 47 48.442 -8.750 -1.420 1.00 0.00 H new ATOM 0 HD3 LYS A 47 46.990 -8.531 -2.376 1.00 0.00 H new ATOM 0 HE2 LYS A 47 47.181 -6.079 -2.151 1.00 0.00 H new ATOM 0 HE3 LYS A 47 48.592 -6.265 -1.128 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 49.212 -5.784 -3.398 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 49.748 -7.336 -2.965 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 48.381 -7.155 -3.956 1.00 0.00 H new ATOM 766 N TYR A 48 46.296 -7.882 2.952 1.00 0.00 N ATOM 767 CA TYR A 48 47.017 -7.351 4.100 1.00 0.00 C ATOM 768 C TYR A 48 46.568 -8.064 5.372 1.00 0.00 C ATOM 769 O TYR A 48 47.386 -8.384 6.244 1.00 0.00 O ATOM 770 CB TYR A 48 46.778 -5.839 4.210 1.00 0.00 C ATOM 771 CG TYR A 48 47.251 -5.215 5.507 1.00 0.00 C ATOM 772 CD1 TYR A 48 48.585 -5.267 5.885 1.00 0.00 C ATOM 773 CD2 TYR A 48 46.354 -4.567 6.348 1.00 0.00 C ATOM 774 CE1 TYR A 48 49.011 -4.694 7.066 1.00 0.00 C ATOM 775 CE2 TYR A 48 46.772 -3.991 7.529 1.00 0.00 C ATOM 776 CZ TYR A 48 48.101 -4.057 7.884 1.00 0.00 C ATOM 777 OH TYR A 48 48.525 -3.480 9.058 1.00 0.00 O ATOM 0 H TYR A 48 45.706 -7.199 2.478 1.00 0.00 H new ATOM 0 HA TYR A 48 48.085 -7.524 3.968 1.00 0.00 H new ATOM 0 HB2 TYR A 48 47.282 -5.344 3.380 1.00 0.00 H new ATOM 0 HB3 TYR A 48 45.711 -5.645 4.097 1.00 0.00 H new ATOM 0 HD1 TYR A 48 49.300 -5.763 5.246 1.00 0.00 H new ATOM 0 HD2 TYR A 48 45.311 -4.514 6.072 1.00 0.00 H new ATOM 0 HE1 TYR A 48 50.052 -4.744 7.349 1.00 0.00 H new ATOM 0 HE2 TYR A 48 46.062 -3.491 8.171 1.00 0.00 H new ATOM 0 HH TYR A 48 49.453 -3.180 8.959 1.00 0.00 H new ATOM 787 N LYS A 49 45.269 -8.322 5.463 1.00 0.00 N ATOM 788 CA LYS A 49 44.705 -9.033 6.593 1.00 0.00 C ATOM 789 C LYS A 49 45.205 -10.470 6.613 1.00 0.00 C ATOM 790 O LYS A 49 45.611 -10.980 7.659 1.00 0.00 O ATOM 791 CB LYS A 49 43.176 -9.010 6.535 1.00 0.00 C ATOM 792 CG LYS A 49 42.508 -9.743 7.690 1.00 0.00 C ATOM 793 CD LYS A 49 40.995 -9.767 7.542 1.00 0.00 C ATOM 794 CE LYS A 49 40.403 -8.367 7.584 1.00 0.00 C ATOM 795 NZ LYS A 49 38.925 -8.390 7.450 1.00 0.00 N ATOM 0 H LYS A 49 44.585 -8.045 4.759 1.00 0.00 H new ATOM 0 HA LYS A 49 45.025 -8.534 7.508 1.00 0.00 H new ATOM 0 HB2 LYS A 49 42.837 -7.974 6.529 1.00 0.00 H new ATOM 0 HB3 LYS A 49 42.850 -9.457 5.596 1.00 0.00 H new ATOM 0 HG2 LYS A 49 42.885 -10.765 7.739 1.00 0.00 H new ATOM 0 HG3 LYS A 49 42.774 -9.260 8.630 1.00 0.00 H new ATOM 0 HD2 LYS A 49 40.729 -10.246 6.600 1.00 0.00 H new ATOM 0 HD3 LYS A 49 40.561 -10.370 8.340 1.00 0.00 H new ATOM 0 HE2 LYS A 49 40.676 -7.885 8.523 1.00 0.00 H new ATOM 0 HE3 LYS A 49 40.832 -7.767 6.781 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 38.558 -7.417 7.483 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 38.665 -8.827 6.543 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 38.514 -8.942 8.230 1.00 0.00 H new ATOM 809 N HIS A 50 45.187 -11.112 5.443 1.00 0.00 N ATOM 810 CA HIS A 50 45.654 -12.491 5.315 1.00 0.00 C ATOM 811 C HIS A 50 47.150 -12.582 5.627 1.00 0.00 C ATOM 812 O HIS A 50 47.616 -13.564 6.193 1.00 0.00 O ATOM 813 CB HIS A 50 45.358 -13.040 3.909 1.00 0.00 C ATOM 814 CG HIS A 50 45.689 -14.501 3.740 1.00 0.00 C ATOM 815 ND1 HIS A 50 46.632 -14.963 2.849 1.00 0.00 N ATOM 816 CD2 HIS A 50 45.189 -15.602 4.353 1.00 0.00 C ATOM 817 CE1 HIS A 50 46.699 -16.277 2.919 1.00 0.00 C ATOM 818 NE2 HIS A 50 45.835 -16.691 3.823 1.00 0.00 N ATOM 0 H HIS A 50 44.854 -10.698 4.572 1.00 0.00 H new ATOM 0 HA HIS A 50 45.114 -13.103 6.038 1.00 0.00 H new ATOM 0 HB2 HIS A 50 44.302 -12.889 3.686 1.00 0.00 H new ATOM 0 HB3 HIS A 50 45.924 -12.463 3.178 1.00 0.00 H new ATOM 0 HD2 HIS A 50 44.425 -15.619 5.116 1.00 0.00 H new ATOM 0 HE1 HIS A 50 47.352 -16.908 2.334 1.00 0.00 H new ATOM 0 HE2 HIS A 50 45.672 -17.663 4.086 1.00 0.00 H new ATOM 826 N HIS A 51 47.894 -11.542 5.267 1.00 0.00 N ATOM 827 CA HIS A 51 49.325 -11.493 5.564 1.00 0.00 C ATOM 828 C HIS A 51 49.545 -11.341 7.062 1.00 0.00 C ATOM 829 O HIS A 51 50.589 -11.712 7.591 1.00 0.00 O ATOM 830 CB HIS A 51 50.013 -10.354 4.800 1.00 0.00 C ATOM 831 CG HIS A 51 50.138 -10.597 3.322 1.00 0.00 C ATOM 832 ND1 HIS A 51 50.661 -9.668 2.444 1.00 0.00 N ATOM 833 CD2 HIS A 51 49.795 -11.668 2.568 1.00 0.00 C ATOM 834 CE1 HIS A 51 50.631 -10.156 1.218 1.00 0.00 C ATOM 835 NE2 HIS A 51 50.110 -11.370 1.265 1.00 0.00 N ATOM 0 H HIS A 51 47.535 -10.725 4.772 1.00 0.00 H new ATOM 0 HA HIS A 51 49.772 -12.431 5.235 1.00 0.00 H new ATOM 0 HB2 HIS A 51 49.453 -9.433 4.960 1.00 0.00 H new ATOM 0 HB3 HIS A 51 51.008 -10.199 5.218 1.00 0.00 H new ATOM 0 HD2 HIS A 51 49.355 -12.587 2.925 1.00 0.00 H new ATOM 0 HE1 HIS A 51 50.974 -9.650 0.328 1.00 0.00 H new ATOM 0 HE2 HIS A 51 49.966 -11.985 0.464 1.00 0.00 H new ATOM 843 N GLY A 52 48.543 -10.799 7.739 1.00 0.00 N ATOM 844 CA GLY A 52 48.605 -10.658 9.174 1.00 0.00 C ATOM 845 C GLY A 52 48.187 -11.933 9.866 1.00 0.00 C ATOM 846 O GLY A 52 48.381 -12.097 11.070 1.00 0.00 O ATOM 0 H GLY A 52 47.683 -10.453 7.313 1.00 0.00 H new ATOM 0 HA2 GLY A 52 49.620 -10.395 9.473 1.00 0.00 H new ATOM 0 HA3 GLY A 52 47.957 -9.840 9.490 1.00 0.00 H new