USER MOD reduce.3.24.130724 H: found=0, std=0, add=370, rem=0, adj=13 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 Single : A 11 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.107) USER MOD Single : A 16 LYS NZ :NH3+ -166:sc= -0.0678 (180deg=-0.402) USER MOD Single : A 21 HIS : no HE2:sc= -1.31 K(o=-1.3,f=-1.9) USER MOD Single : A 22 LYS NZ :NH3+ -171:sc= -0.0121 (180deg=-0.111) USER MOD Single : A 23 SER OG : rot 66:sc= 1.16 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0.00984 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 40 SER OG : rot 180:sc= -0.134 USER MOD Single : A 42 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 43 THR OG1 : rot 74:sc= 0.156 USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 TYR OH : rot 180:sc= 0 USER MOD Single : A 49 LYS NZ :NH3+ -169:sc= -0.0169 (180deg=-0.171) USER MOD Single : A 50 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 51 HIS : no HD1:sc= 0 X(o=0,f=-0.023) USER MOD ----------------------------------------------------------------- ATOM 148 N GLN A 11 54.547 0.701 -3.993 1.00 0.00 N ATOM 149 CA GLN A 11 55.115 0.161 -2.772 1.00 0.00 C ATOM 150 C GLN A 11 54.919 1.156 -1.638 1.00 0.00 C ATOM 151 O GLN A 11 54.444 0.802 -0.556 1.00 0.00 O ATOM 152 CB GLN A 11 56.604 -0.125 -2.963 1.00 0.00 C ATOM 153 CG GLN A 11 57.275 -0.741 -1.749 1.00 0.00 C ATOM 154 CD GLN A 11 58.776 -0.806 -1.897 1.00 0.00 C ATOM 155 OE1 GLN A 11 59.489 0.121 -1.508 1.00 0.00 O ATOM 156 NE2 GLN A 11 59.269 -1.882 -2.468 1.00 0.00 N ATOM 0 HA GLN A 11 54.610 -0.773 -2.526 1.00 0.00 H new ATOM 0 HB2 GLN A 11 56.729 -0.795 -3.813 1.00 0.00 H new ATOM 0 HB3 GLN A 11 57.113 0.806 -3.214 1.00 0.00 H new ATOM 0 HG2 GLN A 11 57.024 -0.158 -0.863 1.00 0.00 H new ATOM 0 HG3 GLN A 11 56.884 -1.746 -1.591 1.00 0.00 H new ATOM 0 HE21 GLN A 11 58.645 -2.627 -2.776 1.00 0.00 H new ATOM 0 HE22 GLN A 11 60.276 -1.972 -2.603 1.00 0.00 H new ATOM 165 N ASP A 12 55.275 2.408 -1.905 1.00 0.00 N ATOM 166 CA ASP A 12 55.122 3.479 -0.927 1.00 0.00 C ATOM 167 C ASP A 12 53.651 3.747 -0.678 1.00 0.00 C ATOM 168 O ASP A 12 53.230 3.946 0.464 1.00 0.00 O ATOM 169 CB ASP A 12 55.811 4.754 -1.413 1.00 0.00 C ATOM 170 CG ASP A 12 55.608 5.920 -0.465 1.00 0.00 C ATOM 171 OD1 ASP A 12 56.273 5.958 0.595 1.00 0.00 O ATOM 172 OD2 ASP A 12 54.810 6.815 -0.778 1.00 0.00 O ATOM 0 H ASP A 12 55.673 2.707 -2.795 1.00 0.00 H new ATOM 0 HA ASP A 12 55.591 3.166 0.006 1.00 0.00 H new ATOM 0 HB2 ASP A 12 56.878 4.565 -1.529 1.00 0.00 H new ATOM 0 HB3 ASP A 12 55.426 5.019 -2.398 1.00 0.00 H new ATOM 177 N LEU A 13 52.875 3.738 -1.754 1.00 0.00 N ATOM 178 CA LEU A 13 51.440 3.936 -1.670 1.00 0.00 C ATOM 179 C LEU A 13 50.823 2.911 -0.728 1.00 0.00 C ATOM 180 O LEU A 13 50.113 3.268 0.201 1.00 0.00 O ATOM 181 CB LEU A 13 50.806 3.823 -3.061 1.00 0.00 C ATOM 182 CG LEU A 13 49.297 4.068 -3.128 1.00 0.00 C ATOM 183 CD1 LEU A 13 48.962 5.488 -2.702 1.00 0.00 C ATOM 184 CD2 LEU A 13 48.775 3.789 -4.529 1.00 0.00 C ATOM 0 H LEU A 13 53.223 3.594 -2.702 1.00 0.00 H new ATOM 0 HA LEU A 13 51.248 4.935 -1.278 1.00 0.00 H new ATOM 0 HB2 LEU A 13 51.300 4.534 -3.723 1.00 0.00 H new ATOM 0 HB3 LEU A 13 51.011 2.827 -3.453 1.00 0.00 H new ATOM 0 HG LEU A 13 48.807 3.383 -2.436 1.00 0.00 H new ATOM 0 HD11 LEU A 13 47.884 5.640 -2.757 1.00 0.00 H new ATOM 0 HD12 LEU A 13 49.299 5.650 -1.678 1.00 0.00 H new ATOM 0 HD13 LEU A 13 49.462 6.194 -3.365 1.00 0.00 H new ATOM 0 HD21 LEU A 13 47.700 3.968 -4.559 1.00 0.00 H new ATOM 0 HD22 LEU A 13 49.273 4.448 -5.241 1.00 0.00 H new ATOM 0 HD23 LEU A 13 48.977 2.751 -4.793 1.00 0.00 H new ATOM 196 N ARG A 14 51.124 1.636 -0.969 1.00 0.00 N ATOM 197 CA ARG A 14 50.627 0.548 -0.127 1.00 0.00 C ATOM 198 C ARG A 14 51.078 0.730 1.320 1.00 0.00 C ATOM 199 O ARG A 14 50.308 0.492 2.256 1.00 0.00 O ATOM 200 CB ARG A 14 51.108 -0.808 -0.665 1.00 0.00 C ATOM 201 CG ARG A 14 50.917 -1.968 0.308 1.00 0.00 C ATOM 202 CD ARG A 14 52.250 -2.614 0.656 1.00 0.00 C ATOM 203 NE ARG A 14 52.142 -3.560 1.770 1.00 0.00 N ATOM 204 CZ ARG A 14 52.933 -4.626 1.932 1.00 0.00 C ATOM 205 NH1 ARG A 14 53.823 -4.944 1.001 1.00 0.00 N ATOM 206 NH2 ARG A 14 52.822 -5.380 3.019 1.00 0.00 N ATOM 0 H ARG A 14 51.712 1.330 -1.744 1.00 0.00 H new ATOM 0 HA ARG A 14 49.538 0.571 -0.152 1.00 0.00 H new ATOM 0 HB2 ARG A 14 50.573 -1.031 -1.588 1.00 0.00 H new ATOM 0 HB3 ARG A 14 52.165 -0.732 -0.919 1.00 0.00 H new ATOM 0 HG2 ARG A 14 50.435 -1.609 1.217 1.00 0.00 H new ATOM 0 HG3 ARG A 14 50.253 -2.711 -0.133 1.00 0.00 H new ATOM 0 HD2 ARG A 14 52.638 -3.133 -0.220 1.00 0.00 H new ATOM 0 HD3 ARG A 14 52.971 -1.837 0.912 1.00 0.00 H new ATOM 0 HE ARG A 14 51.416 -3.395 2.467 1.00 0.00 H new ATOM 0 HH11 ARG A 14 53.905 -4.375 0.159 1.00 0.00 H new ATOM 0 HH12 ARG A 14 54.425 -5.758 1.128 1.00 0.00 H new ATOM 0 HH21 ARG A 14 52.132 -5.147 3.733 1.00 0.00 H new ATOM 0 HH22 ARG A 14 53.427 -6.193 3.140 1.00 0.00 H new ATOM 220 N LYS A 15 52.321 1.159 1.492 1.00 0.00 N ATOM 221 CA LYS A 15 52.884 1.378 2.814 1.00 0.00 C ATOM 222 C LYS A 15 52.069 2.431 3.569 1.00 0.00 C ATOM 223 O LYS A 15 51.860 2.323 4.781 1.00 0.00 O ATOM 224 CB LYS A 15 54.352 1.810 2.695 1.00 0.00 C ATOM 225 CG LYS A 15 55.128 1.781 4.003 1.00 0.00 C ATOM 226 CD LYS A 15 55.142 0.384 4.613 1.00 0.00 C ATOM 227 CE LYS A 15 56.091 0.301 5.800 1.00 0.00 C ATOM 228 NZ LYS A 15 55.777 1.313 6.837 1.00 0.00 N ATOM 0 H LYS A 15 52.962 1.363 0.725 1.00 0.00 H new ATOM 0 HA LYS A 15 52.842 0.445 3.377 1.00 0.00 H new ATOM 0 HB2 LYS A 15 54.851 1.160 1.977 1.00 0.00 H new ATOM 0 HB3 LYS A 15 54.388 2.821 2.289 1.00 0.00 H new ATOM 0 HG2 LYS A 15 56.151 2.113 3.828 1.00 0.00 H new ATOM 0 HG3 LYS A 15 54.682 2.483 4.708 1.00 0.00 H new ATOM 0 HD2 LYS A 15 54.135 0.115 4.932 1.00 0.00 H new ATOM 0 HD3 LYS A 15 55.441 -0.341 3.856 1.00 0.00 H new ATOM 0 HE2 LYS A 15 56.036 -0.696 6.238 1.00 0.00 H new ATOM 0 HE3 LYS A 15 57.115 0.442 5.455 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 56.344 1.125 7.688 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 56.000 2.262 6.475 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 54.766 1.263 7.076 1.00 0.00 H new ATOM 242 N LYS A 16 51.594 3.433 2.838 1.00 0.00 N ATOM 243 CA LYS A 16 50.767 4.472 3.420 1.00 0.00 C ATOM 244 C LYS A 16 49.350 3.966 3.619 1.00 0.00 C ATOM 245 O LYS A 16 48.744 4.211 4.646 1.00 0.00 O ATOM 246 CB LYS A 16 50.747 5.722 2.541 1.00 0.00 C ATOM 247 CG LYS A 16 52.097 6.393 2.388 1.00 0.00 C ATOM 248 CD LYS A 16 51.974 7.706 1.636 1.00 0.00 C ATOM 249 CE LYS A 16 53.320 8.386 1.481 1.00 0.00 C ATOM 250 NZ LYS A 16 53.987 8.611 2.790 1.00 0.00 N ATOM 0 H LYS A 16 51.770 3.544 1.840 1.00 0.00 H new ATOM 0 HA LYS A 16 51.197 4.737 4.386 1.00 0.00 H new ATOM 0 HB2 LYS A 16 50.373 5.452 1.553 1.00 0.00 H new ATOM 0 HB3 LYS A 16 50.043 6.439 2.963 1.00 0.00 H new ATOM 0 HG2 LYS A 16 52.530 6.573 3.372 1.00 0.00 H new ATOM 0 HG3 LYS A 16 52.778 5.729 1.857 1.00 0.00 H new ATOM 0 HD2 LYS A 16 51.542 7.524 0.652 1.00 0.00 H new ATOM 0 HD3 LYS A 16 51.290 8.368 2.167 1.00 0.00 H new ATOM 0 HE2 LYS A 16 53.963 7.776 0.847 1.00 0.00 H new ATOM 0 HE3 LYS A 16 53.187 9.341 0.974 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 54.776 9.278 2.668 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 53.302 9.006 3.465 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 54.351 7.707 3.154 1.00 0.00 H new ATOM 264 N ILE A 17 48.838 3.247 2.625 1.00 0.00 N ATOM 265 CA ILE A 17 47.488 2.686 2.675 1.00 0.00 C ATOM 266 C ILE A 17 47.264 1.911 3.975 1.00 0.00 C ATOM 267 O ILE A 17 46.287 2.147 4.689 1.00 0.00 O ATOM 268 CB ILE A 17 47.214 1.756 1.454 1.00 0.00 C ATOM 269 CG1 ILE A 17 47.184 2.561 0.145 1.00 0.00 C ATOM 270 CG2 ILE A 17 45.921 0.976 1.629 1.00 0.00 C ATOM 271 CD1 ILE A 17 46.102 3.625 0.094 1.00 0.00 C ATOM 0 H ILE A 17 49.343 3.036 1.764 1.00 0.00 H new ATOM 0 HA ILE A 17 46.790 3.522 2.637 1.00 0.00 H new ATOM 0 HB ILE A 17 48.034 1.039 1.399 1.00 0.00 H new ATOM 0 HG12 ILE A 17 48.154 3.038 0.002 1.00 0.00 H new ATOM 0 HG13 ILE A 17 47.041 1.873 -0.688 1.00 0.00 H new ATOM 0 HG21 ILE A 17 45.761 0.338 0.760 1.00 0.00 H new ATOM 0 HG22 ILE A 17 45.987 0.359 2.525 1.00 0.00 H new ATOM 0 HG23 ILE A 17 45.087 1.671 1.728 1.00 0.00 H new ATOM 0 HD11 ILE A 17 46.149 4.147 -0.862 1.00 0.00 H new ATOM 0 HD12 ILE A 17 45.124 3.155 0.203 1.00 0.00 H new ATOM 0 HD13 ILE A 17 46.254 4.338 0.904 1.00 0.00 H new ATOM 283 N VAL A 18 48.183 1.010 4.290 1.00 0.00 N ATOM 284 CA VAL A 18 48.084 0.207 5.505 1.00 0.00 C ATOM 285 C VAL A 18 48.101 1.098 6.750 1.00 0.00 C ATOM 286 O VAL A 18 47.251 0.963 7.636 1.00 0.00 O ATOM 287 CB VAL A 18 49.235 -0.825 5.598 1.00 0.00 C ATOM 288 CG1 VAL A 18 49.088 -1.692 6.843 1.00 0.00 C ATOM 289 CG2 VAL A 18 49.279 -1.689 4.348 1.00 0.00 C ATOM 0 H VAL A 18 49.007 0.815 3.722 1.00 0.00 H new ATOM 0 HA VAL A 18 47.136 -0.330 5.458 1.00 0.00 H new ATOM 0 HB VAL A 18 50.175 -0.279 5.674 1.00 0.00 H new ATOM 0 HG11 VAL A 18 49.908 -2.409 6.886 1.00 0.00 H new ATOM 0 HG12 VAL A 18 49.111 -1.060 7.731 1.00 0.00 H new ATOM 0 HG13 VAL A 18 48.140 -2.228 6.803 1.00 0.00 H new ATOM 0 HG21 VAL A 18 50.094 -2.408 4.431 1.00 0.00 H new ATOM 0 HG22 VAL A 18 48.334 -2.222 4.241 1.00 0.00 H new ATOM 0 HG23 VAL A 18 49.440 -1.057 3.475 1.00 0.00 H new ATOM 299 N ASP A 19 49.049 2.026 6.787 1.00 0.00 N ATOM 300 CA ASP A 19 49.210 2.939 7.923 1.00 0.00 C ATOM 301 C ASP A 19 47.962 3.798 8.124 1.00 0.00 C ATOM 302 O ASP A 19 47.449 3.922 9.241 1.00 0.00 O ATOM 303 CB ASP A 19 50.433 3.834 7.703 1.00 0.00 C ATOM 304 CG ASP A 19 50.693 4.777 8.861 1.00 0.00 C ATOM 305 OD1 ASP A 19 51.384 4.374 9.816 1.00 0.00 O ATOM 306 OD2 ASP A 19 50.231 5.933 8.813 1.00 0.00 O ATOM 0 H ASP A 19 49.726 2.171 6.038 1.00 0.00 H new ATOM 0 HA ASP A 19 49.356 2.340 8.822 1.00 0.00 H new ATOM 0 HB2 ASP A 19 51.311 3.208 7.547 1.00 0.00 H new ATOM 0 HB3 ASP A 19 50.291 4.416 6.792 1.00 0.00 H new ATOM 311 N LEU A 20 47.469 4.367 7.036 1.00 0.00 N ATOM 312 CA LEU A 20 46.290 5.223 7.073 1.00 0.00 C ATOM 313 C LEU A 20 45.040 4.440 7.463 1.00 0.00 C ATOM 314 O LEU A 20 44.157 4.971 8.137 1.00 0.00 O ATOM 315 CB LEU A 20 46.086 5.934 5.727 1.00 0.00 C ATOM 316 CG LEU A 20 46.846 7.265 5.529 1.00 0.00 C ATOM 317 CD1 LEU A 20 46.368 8.305 6.515 1.00 0.00 C ATOM 318 CD2 LEU A 20 48.351 7.074 5.651 1.00 0.00 C ATOM 0 H LEU A 20 47.871 4.251 6.106 1.00 0.00 H new ATOM 0 HA LEU A 20 46.460 5.979 7.839 1.00 0.00 H new ATOM 0 HB2 LEU A 20 46.382 5.250 4.931 1.00 0.00 H new ATOM 0 HB3 LEU A 20 45.021 6.127 5.601 1.00 0.00 H new ATOM 0 HG LEU A 20 46.634 7.615 4.519 1.00 0.00 H new ATOM 0 HD11 LEU A 20 46.916 9.234 6.358 1.00 0.00 H new ATOM 0 HD12 LEU A 20 45.303 8.483 6.368 1.00 0.00 H new ATOM 0 HD13 LEU A 20 46.540 7.949 7.531 1.00 0.00 H new ATOM 0 HD21 LEU A 20 48.852 8.031 5.506 1.00 0.00 H new ATOM 0 HD22 LEU A 20 48.589 6.686 6.641 1.00 0.00 H new ATOM 0 HD23 LEU A 20 48.691 6.368 4.893 1.00 0.00 H new ATOM 330 N HIS A 21 44.965 3.177 7.051 1.00 0.00 N ATOM 331 CA HIS A 21 43.828 2.334 7.422 1.00 0.00 C ATOM 332 C HIS A 21 43.827 2.067 8.909 1.00 0.00 C ATOM 333 O HIS A 21 42.773 2.004 9.533 1.00 0.00 O ATOM 334 CB HIS A 21 43.806 1.016 6.643 1.00 0.00 C ATOM 335 CG HIS A 21 43.078 1.112 5.342 1.00 0.00 C ATOM 336 ND1 HIS A 21 41.702 1.110 5.251 1.00 0.00 N ATOM 337 CD2 HIS A 21 43.532 1.242 4.083 1.00 0.00 C ATOM 338 CE1 HIS A 21 41.348 1.240 3.990 1.00 0.00 C ATOM 339 NE2 HIS A 21 42.440 1.322 3.258 1.00 0.00 N ATOM 0 H HIS A 21 45.666 2.718 6.469 1.00 0.00 H new ATOM 0 HA HIS A 21 42.923 2.882 7.158 1.00 0.00 H new ATOM 0 HB2 HIS A 21 44.831 0.695 6.455 1.00 0.00 H new ATOM 0 HB3 HIS A 21 43.339 0.246 7.257 1.00 0.00 H new ATOM 0 HD1 HIS A 21 41.059 1.022 6.038 1.00 0.00 H new ATOM 0 HD2 HIS A 21 44.567 1.277 3.778 1.00 0.00 H new ATOM 0 HE1 HIS A 21 40.334 1.274 3.619 1.00 0.00 H new ATOM 347 N LYS A 22 45.011 1.930 9.479 1.00 0.00 N ATOM 348 CA LYS A 22 45.141 1.717 10.909 1.00 0.00 C ATOM 349 C LYS A 22 44.852 3.013 11.663 1.00 0.00 C ATOM 350 O LYS A 22 44.529 2.997 12.853 1.00 0.00 O ATOM 351 CB LYS A 22 46.542 1.203 11.253 1.00 0.00 C ATOM 352 CG LYS A 22 46.889 -0.145 10.627 1.00 0.00 C ATOM 353 CD LYS A 22 45.944 -1.255 11.086 1.00 0.00 C ATOM 354 CE LYS A 22 45.996 -1.463 12.597 1.00 0.00 C ATOM 355 NZ LYS A 22 47.357 -1.831 13.069 1.00 0.00 N ATOM 0 H LYS A 22 45.896 1.962 8.973 1.00 0.00 H new ATOM 0 HA LYS A 22 44.415 0.963 11.214 1.00 0.00 H new ATOM 0 HB2 LYS A 22 47.276 1.940 10.929 1.00 0.00 H new ATOM 0 HB3 LYS A 22 46.630 1.120 12.336 1.00 0.00 H new ATOM 0 HG2 LYS A 22 46.848 -0.061 9.541 1.00 0.00 H new ATOM 0 HG3 LYS A 22 47.913 -0.412 10.887 1.00 0.00 H new ATOM 0 HD2 LYS A 22 44.925 -1.009 10.789 1.00 0.00 H new ATOM 0 HD3 LYS A 22 46.207 -2.186 10.583 1.00 0.00 H new ATOM 0 HE2 LYS A 22 45.674 -0.550 13.099 1.00 0.00 H new ATOM 0 HE3 LYS A 22 45.292 -2.246 12.878 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 47.314 -2.110 14.070 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 47.717 -2.626 12.503 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 47.993 -1.015 12.964 1.00 0.00 H new ATOM 369 N SER A 23 44.955 4.130 10.950 1.00 0.00 N ATOM 370 CA SER A 23 44.690 5.440 11.519 1.00 0.00 C ATOM 371 C SER A 23 43.177 5.701 11.599 1.00 0.00 C ATOM 372 O SER A 23 42.722 6.541 12.378 1.00 0.00 O ATOM 373 CB SER A 23 45.374 6.520 10.683 1.00 0.00 C ATOM 374 OG SER A 23 46.769 6.264 10.558 1.00 0.00 O ATOM 0 H SER A 23 45.223 4.149 9.966 1.00 0.00 H new ATOM 0 HA SER A 23 45.094 5.469 12.531 1.00 0.00 H new ATOM 0 HB2 SER A 23 44.919 6.561 9.694 1.00 0.00 H new ATOM 0 HB3 SER A 23 45.220 7.495 11.146 1.00 0.00 H new ATOM 0 HG SER A 23 46.906 5.443 10.041 1.00 0.00 H new ATOM 380 N GLY A 24 42.415 4.983 10.779 1.00 0.00 N ATOM 381 CA GLY A 24 40.967 5.102 10.801 1.00 0.00 C ATOM 382 C GLY A 24 40.449 6.343 10.094 1.00 0.00 C ATOM 383 O GLY A 24 40.172 6.314 8.893 1.00 0.00 O ATOM 0 H GLY A 24 42.777 4.317 10.096 1.00 0.00 H new ATOM 0 HA2 GLY A 24 40.531 4.219 10.334 1.00 0.00 H new ATOM 0 HA3 GLY A 24 40.627 5.115 11.837 1.00 0.00 H new ATOM 387 N SER A 25 40.330 7.435 10.833 1.00 0.00 N ATOM 388 CA SER A 25 39.796 8.681 10.294 1.00 0.00 C ATOM 389 C SER A 25 40.675 9.243 9.173 1.00 0.00 C ATOM 390 O SER A 25 40.171 9.683 8.140 1.00 0.00 O ATOM 391 CB SER A 25 39.648 9.707 11.411 1.00 0.00 C ATOM 392 OG SER A 25 38.821 9.209 12.453 1.00 0.00 O ATOM 0 H SER A 25 40.598 7.485 11.816 1.00 0.00 H new ATOM 0 HA SER A 25 38.818 8.465 9.864 1.00 0.00 H new ATOM 0 HB2 SER A 25 40.630 9.959 11.811 1.00 0.00 H new ATOM 0 HB3 SER A 25 39.221 10.627 11.011 1.00 0.00 H new ATOM 0 HG SER A 25 38.742 9.884 13.159 1.00 0.00 H new ATOM 398 N SER A 26 41.985 9.201 9.373 1.00 0.00 N ATOM 399 CA SER A 26 42.939 9.735 8.406 1.00 0.00 C ATOM 400 C SER A 26 42.817 9.033 7.036 1.00 0.00 C ATOM 401 O SER A 26 43.210 9.587 6.005 1.00 0.00 O ATOM 402 CB SER A 26 44.353 9.587 8.956 1.00 0.00 C ATOM 403 OG SER A 26 44.403 9.978 10.320 1.00 0.00 O ATOM 0 H SER A 26 42.416 8.798 10.205 1.00 0.00 H new ATOM 0 HA SER A 26 42.715 10.790 8.249 1.00 0.00 H new ATOM 0 HB2 SER A 26 44.681 8.552 8.857 1.00 0.00 H new ATOM 0 HB3 SER A 26 45.042 10.197 8.372 1.00 0.00 H new ATOM 0 HG SER A 26 45.318 9.875 10.657 1.00 0.00 H new ATOM 409 N LEU A 27 42.259 7.824 7.040 1.00 0.00 N ATOM 410 CA LEU A 27 42.073 7.050 5.817 1.00 0.00 C ATOM 411 C LEU A 27 41.110 7.770 4.873 1.00 0.00 C ATOM 412 O LEU A 27 41.282 7.745 3.650 1.00 0.00 O ATOM 413 CB LEU A 27 41.553 5.633 6.174 1.00 0.00 C ATOM 414 CG LEU A 27 41.391 4.619 5.020 1.00 0.00 C ATOM 415 CD1 LEU A 27 40.086 4.833 4.262 1.00 0.00 C ATOM 416 CD2 LEU A 27 42.577 4.689 4.073 1.00 0.00 C ATOM 0 H LEU A 27 41.926 7.358 7.884 1.00 0.00 H new ATOM 0 HA LEU A 27 43.029 6.950 5.303 1.00 0.00 H new ATOM 0 HB2 LEU A 27 42.233 5.201 6.908 1.00 0.00 H new ATOM 0 HB3 LEU A 27 40.585 5.744 6.662 1.00 0.00 H new ATOM 0 HG LEU A 27 41.356 3.623 5.461 1.00 0.00 H new ATOM 0 HD11 LEU A 27 40.008 4.101 3.458 1.00 0.00 H new ATOM 0 HD12 LEU A 27 39.245 4.713 4.945 1.00 0.00 H new ATOM 0 HD13 LEU A 27 40.071 5.838 3.840 1.00 0.00 H new ATOM 0 HD21 LEU A 27 42.443 3.967 3.268 1.00 0.00 H new ATOM 0 HD22 LEU A 27 42.648 5.692 3.653 1.00 0.00 H new ATOM 0 HD23 LEU A 27 43.492 4.458 4.618 1.00 0.00 H new ATOM 428 N GLY A 28 40.114 8.428 5.446 1.00 0.00 N ATOM 429 CA GLY A 28 39.144 9.136 4.645 1.00 0.00 C ATOM 430 C GLY A 28 39.765 10.271 3.866 1.00 0.00 C ATOM 431 O GLY A 28 39.363 10.548 2.736 1.00 0.00 O ATOM 0 H GLY A 28 39.962 8.483 6.453 1.00 0.00 H new ATOM 0 HA2 GLY A 28 38.669 8.440 3.953 1.00 0.00 H new ATOM 0 HA3 GLY A 28 38.359 9.528 5.291 1.00 0.00 H new ATOM 435 N ALA A 29 40.765 10.908 4.459 1.00 0.00 N ATOM 436 CA ALA A 29 41.444 12.026 3.832 1.00 0.00 C ATOM 437 C ALA A 29 42.136 11.603 2.542 1.00 0.00 C ATOM 438 O ALA A 29 41.939 12.222 1.496 1.00 0.00 O ATOM 439 CB ALA A 29 42.445 12.649 4.793 1.00 0.00 C ATOM 0 H ALA A 29 41.124 10.664 5.382 1.00 0.00 H new ATOM 0 HA ALA A 29 40.691 12.772 3.578 1.00 0.00 H new ATOM 0 HB1 ALA A 29 42.945 13.486 4.306 1.00 0.00 H new ATOM 0 HB2 ALA A 29 41.923 13.005 5.681 1.00 0.00 H new ATOM 0 HB3 ALA A 29 43.185 11.903 5.082 1.00 0.00 H new ATOM 445 N ILE A 30 42.927 10.533 2.608 1.00 0.00 N ATOM 446 CA ILE A 30 43.648 10.066 1.429 1.00 0.00 C ATOM 447 C ILE A 30 42.696 9.485 0.393 1.00 0.00 C ATOM 448 O ILE A 30 42.951 9.563 -0.805 1.00 0.00 O ATOM 449 CB ILE A 30 44.744 9.018 1.759 1.00 0.00 C ATOM 450 CG1 ILE A 30 44.124 7.735 2.323 1.00 0.00 C ATOM 451 CG2 ILE A 30 45.759 9.601 2.735 1.00 0.00 C ATOM 452 CD1 ILE A 30 45.060 6.542 2.312 1.00 0.00 C ATOM 0 H ILE A 30 43.082 9.982 3.452 1.00 0.00 H new ATOM 0 HA ILE A 30 44.143 10.948 1.022 1.00 0.00 H new ATOM 0 HB ILE A 30 45.261 8.762 0.834 1.00 0.00 H new ATOM 0 HG12 ILE A 30 43.800 7.920 3.347 1.00 0.00 H new ATOM 0 HG13 ILE A 30 43.233 7.490 1.746 1.00 0.00 H new ATOM 0 HG21 ILE A 30 46.521 8.854 2.957 1.00 0.00 H new ATOM 0 HG22 ILE A 30 46.229 10.478 2.290 1.00 0.00 H new ATOM 0 HG23 ILE A 30 45.254 9.888 3.657 1.00 0.00 H new ATOM 0 HD11 ILE A 30 44.548 5.674 2.727 1.00 0.00 H new ATOM 0 HD12 ILE A 30 45.365 6.328 1.288 1.00 0.00 H new ATOM 0 HD13 ILE A 30 45.941 6.765 2.914 1.00 0.00 H new ATOM 464 N SER A 31 41.590 8.915 0.856 1.00 0.00 N ATOM 465 CA SER A 31 40.611 8.327 -0.039 1.00 0.00 C ATOM 466 C SER A 31 39.981 9.414 -0.916 1.00 0.00 C ATOM 467 O SER A 31 39.729 9.200 -2.103 1.00 0.00 O ATOM 468 CB SER A 31 39.538 7.576 0.762 1.00 0.00 C ATOM 469 OG SER A 31 38.754 6.743 -0.077 1.00 0.00 O ATOM 0 H SER A 31 41.352 8.849 1.846 1.00 0.00 H new ATOM 0 HA SER A 31 41.111 7.609 -0.689 1.00 0.00 H new ATOM 0 HB2 SER A 31 40.014 6.972 1.534 1.00 0.00 H new ATOM 0 HB3 SER A 31 38.893 8.293 1.271 1.00 0.00 H new ATOM 0 HG SER A 31 38.081 6.277 0.462 1.00 0.00 H new ATOM 475 N LYS A 32 39.757 10.586 -0.330 1.00 0.00 N ATOM 476 CA LYS A 32 39.184 11.712 -1.058 1.00 0.00 C ATOM 477 C LYS A 32 40.214 12.320 -2.006 1.00 0.00 C ATOM 478 O LYS A 32 39.880 12.759 -3.106 1.00 0.00 O ATOM 479 CB LYS A 32 38.695 12.786 -0.082 1.00 0.00 C ATOM 480 CG LYS A 32 37.592 12.327 0.855 1.00 0.00 C ATOM 481 CD LYS A 32 37.279 13.396 1.890 1.00 0.00 C ATOM 482 CE LYS A 32 36.193 12.947 2.853 1.00 0.00 C ATOM 483 NZ LYS A 32 35.950 13.955 3.918 1.00 0.00 N ATOM 0 H LYS A 32 39.964 10.781 0.650 1.00 0.00 H new ATOM 0 HA LYS A 32 38.339 11.342 -1.640 1.00 0.00 H new ATOM 0 HB2 LYS A 32 39.541 13.131 0.513 1.00 0.00 H new ATOM 0 HB3 LYS A 32 38.337 13.643 -0.653 1.00 0.00 H new ATOM 0 HG2 LYS A 32 36.694 12.097 0.281 1.00 0.00 H new ATOM 0 HG3 LYS A 32 37.894 11.407 1.356 1.00 0.00 H new ATOM 0 HD2 LYS A 32 38.183 13.637 2.449 1.00 0.00 H new ATOM 0 HD3 LYS A 32 36.963 14.309 1.386 1.00 0.00 H new ATOM 0 HE2 LYS A 32 35.269 12.770 2.302 1.00 0.00 H new ATOM 0 HE3 LYS A 32 36.480 11.999 3.308 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 35.203 13.613 4.555 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 36.825 14.106 4.460 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 35.652 14.852 3.485 1.00 0.00 H new ATOM 497 N ARG A 33 41.466 12.336 -1.571 1.00 0.00 N ATOM 498 CA ARG A 33 42.555 12.921 -2.354 1.00 0.00 C ATOM 499 C ARG A 33 42.949 12.038 -3.534 1.00 0.00 C ATOM 500 O ARG A 33 43.050 12.508 -4.666 1.00 0.00 O ATOM 501 CB ARG A 33 43.783 13.153 -1.472 1.00 0.00 C ATOM 502 CG ARG A 33 43.563 14.137 -0.340 1.00 0.00 C ATOM 503 CD ARG A 33 44.805 14.266 0.526 1.00 0.00 C ATOM 504 NE ARG A 33 44.602 15.192 1.640 1.00 0.00 N ATOM 505 CZ ARG A 33 45.348 15.211 2.750 1.00 0.00 C ATOM 506 NH1 ARG A 33 46.390 14.391 2.869 1.00 0.00 N ATOM 507 NH2 ARG A 33 45.063 16.064 3.730 1.00 0.00 N ATOM 0 H ARG A 33 41.758 11.948 -0.674 1.00 0.00 H new ATOM 0 HA ARG A 33 42.191 13.872 -2.743 1.00 0.00 H new ATOM 0 HB2 ARG A 33 44.099 12.198 -1.051 1.00 0.00 H new ATOM 0 HB3 ARG A 33 44.601 13.513 -2.096 1.00 0.00 H new ATOM 0 HG2 ARG A 33 43.299 15.112 -0.749 1.00 0.00 H new ATOM 0 HG3 ARG A 33 42.722 13.809 0.272 1.00 0.00 H new ATOM 0 HD2 ARG A 33 45.079 13.285 0.915 1.00 0.00 H new ATOM 0 HD3 ARG A 33 45.639 14.611 -0.085 1.00 0.00 H new ATOM 0 HE ARG A 33 43.842 15.868 1.565 1.00 0.00 H new ATOM 0 HH11 ARG A 33 46.621 13.747 2.113 1.00 0.00 H new ATOM 0 HH12 ARG A 33 46.958 14.407 3.716 1.00 0.00 H new ATOM 0 HH21 ARG A 33 44.275 16.705 3.635 1.00 0.00 H new ATOM 0 HH22 ARG A 33 45.633 16.078 4.576 1.00 0.00 H new ATOM 521 N LEU A 34 43.173 10.767 -3.263 1.00 0.00 N ATOM 522 CA LEU A 34 43.640 9.839 -4.281 1.00 0.00 C ATOM 523 C LEU A 34 42.495 9.310 -5.129 1.00 0.00 C ATOM 524 O LEU A 34 42.683 9.000 -6.308 1.00 0.00 O ATOM 525 CB LEU A 34 44.384 8.677 -3.629 1.00 0.00 C ATOM 526 CG LEU A 34 45.593 9.060 -2.773 1.00 0.00 C ATOM 527 CD1 LEU A 34 46.139 7.840 -2.054 1.00 0.00 C ATOM 528 CD2 LEU A 34 46.675 9.704 -3.629 1.00 0.00 C ATOM 0 H LEU A 34 43.039 10.349 -2.342 1.00 0.00 H new ATOM 0 HA LEU A 34 44.318 10.384 -4.938 1.00 0.00 H new ATOM 0 HB2 LEU A 34 43.681 8.124 -3.006 1.00 0.00 H new ATOM 0 HB3 LEU A 34 44.718 7.998 -4.413 1.00 0.00 H new ATOM 0 HG LEU A 34 45.270 9.787 -2.027 1.00 0.00 H new ATOM 0 HD11 LEU A 34 46.999 8.129 -1.449 1.00 0.00 H new ATOM 0 HD12 LEU A 34 45.366 7.421 -1.410 1.00 0.00 H new ATOM 0 HD13 LEU A 34 46.445 7.093 -2.786 1.00 0.00 H new ATOM 0 HD21 LEU A 34 47.526 9.969 -3.001 1.00 0.00 H new ATOM 0 HD22 LEU A 34 46.996 9.002 -4.398 1.00 0.00 H new ATOM 0 HD23 LEU A 34 46.279 10.603 -4.101 1.00 0.00 H new ATOM 540 N LYS A 35 41.313 9.193 -4.523 1.00 0.00 N ATOM 541 CA LYS A 35 40.122 8.693 -5.216 1.00 0.00 C ATOM 542 C LYS A 35 40.340 7.285 -5.766 1.00 0.00 C ATOM 543 O LYS A 35 39.773 6.917 -6.799 1.00 0.00 O ATOM 544 CB LYS A 35 39.699 9.649 -6.342 1.00 0.00 C ATOM 545 CG LYS A 35 39.053 10.936 -5.854 1.00 0.00 C ATOM 546 CD LYS A 35 37.748 10.653 -5.125 1.00 0.00 C ATOM 547 CE LYS A 35 37.027 11.933 -4.750 1.00 0.00 C ATOM 548 NZ LYS A 35 35.728 11.659 -4.090 1.00 0.00 N ATOM 0 H LYS A 35 41.153 9.439 -3.546 1.00 0.00 H new ATOM 0 HA LYS A 35 39.318 8.644 -4.482 1.00 0.00 H new ATOM 0 HB2 LYS A 35 40.575 9.899 -6.940 1.00 0.00 H new ATOM 0 HB3 LYS A 35 39.001 9.132 -7.000 1.00 0.00 H new ATOM 0 HG2 LYS A 35 39.738 11.461 -5.188 1.00 0.00 H new ATOM 0 HG3 LYS A 35 38.864 11.595 -6.701 1.00 0.00 H new ATOM 0 HD2 LYS A 35 37.103 10.043 -5.757 1.00 0.00 H new ATOM 0 HD3 LYS A 35 37.952 10.073 -4.225 1.00 0.00 H new ATOM 0 HE2 LYS A 35 37.656 12.523 -4.084 1.00 0.00 H new ATOM 0 HE3 LYS A 35 36.861 12.532 -5.645 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 35.265 12.558 -3.849 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 35.118 11.118 -4.735 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 35.889 11.109 -3.222 1.00 0.00 H new ATOM 562 N VAL A 36 41.150 6.502 -5.070 1.00 0.00 N ATOM 563 CA VAL A 36 41.421 5.132 -5.477 1.00 0.00 C ATOM 564 C VAL A 36 40.160 4.289 -5.322 1.00 0.00 C ATOM 565 O VAL A 36 39.540 4.296 -4.255 1.00 0.00 O ATOM 566 CB VAL A 36 42.566 4.501 -4.639 1.00 0.00 C ATOM 567 CG1 VAL A 36 42.876 3.085 -5.113 1.00 0.00 C ATOM 568 CG2 VAL A 36 43.813 5.365 -4.702 1.00 0.00 C ATOM 0 H VAL A 36 41.632 6.793 -4.219 1.00 0.00 H new ATOM 0 HA VAL A 36 41.734 5.152 -6.521 1.00 0.00 H new ATOM 0 HB VAL A 36 42.232 4.447 -3.603 1.00 0.00 H new ATOM 0 HG11 VAL A 36 43.681 2.667 -4.509 1.00 0.00 H new ATOM 0 HG12 VAL A 36 41.986 2.464 -5.011 1.00 0.00 H new ATOM 0 HG13 VAL A 36 43.182 3.110 -6.159 1.00 0.00 H new ATOM 0 HG21 VAL A 36 44.604 4.906 -4.109 1.00 0.00 H new ATOM 0 HG22 VAL A 36 44.142 5.455 -5.737 1.00 0.00 H new ATOM 0 HG23 VAL A 36 43.590 6.355 -4.305 1.00 0.00 H new ATOM 578 N PRO A 37 39.751 3.579 -6.397 1.00 0.00 N ATOM 579 CA PRO A 37 38.557 2.724 -6.385 1.00 0.00 C ATOM 580 C PRO A 37 38.500 1.826 -5.153 1.00 0.00 C ATOM 581 O PRO A 37 39.467 1.122 -4.838 1.00 0.00 O ATOM 582 CB PRO A 37 38.719 1.883 -7.648 1.00 0.00 C ATOM 583 CG PRO A 37 39.492 2.751 -8.577 1.00 0.00 C ATOM 584 CD PRO A 37 40.422 3.562 -7.715 1.00 0.00 C ATOM 0 HA PRO A 37 37.636 3.306 -6.355 1.00 0.00 H new ATOM 0 HB2 PRO A 37 39.249 0.953 -7.440 1.00 0.00 H new ATOM 0 HB3 PRO A 37 37.752 1.611 -8.071 1.00 0.00 H new ATOM 0 HG2 PRO A 37 40.051 2.152 -9.296 1.00 0.00 H new ATOM 0 HG3 PRO A 37 38.827 3.398 -9.149 1.00 0.00 H new ATOM 0 HD2 PRO A 37 41.411 3.108 -7.655 1.00 0.00 H new ATOM 0 HD3 PRO A 37 40.557 4.569 -8.109 1.00 0.00 H new ATOM 592 N ARG A 38 37.362 1.851 -4.471 1.00 0.00 N ATOM 593 CA ARG A 38 37.162 1.079 -3.249 1.00 0.00 C ATOM 594 C ARG A 38 37.407 -0.411 -3.486 1.00 0.00 C ATOM 595 O ARG A 38 37.932 -1.107 -2.617 1.00 0.00 O ATOM 596 CB ARG A 38 35.749 1.311 -2.703 1.00 0.00 C ATOM 597 CG ARG A 38 35.479 0.647 -1.361 1.00 0.00 C ATOM 598 CD ARG A 38 34.121 1.047 -0.813 1.00 0.00 C ATOM 599 NE ARG A 38 33.845 0.428 0.486 1.00 0.00 N ATOM 600 CZ ARG A 38 33.381 1.089 1.555 1.00 0.00 C ATOM 601 NH1 ARG A 38 33.138 2.397 1.487 1.00 0.00 N ATOM 602 NH2 ARG A 38 33.155 0.435 2.692 1.00 0.00 N ATOM 0 H ARG A 38 36.552 2.406 -4.748 1.00 0.00 H new ATOM 0 HA ARG A 38 37.887 1.421 -2.510 1.00 0.00 H new ATOM 0 HB2 ARG A 38 35.582 2.384 -2.605 1.00 0.00 H new ATOM 0 HB3 ARG A 38 35.026 0.941 -3.430 1.00 0.00 H new ATOM 0 HG2 ARG A 38 35.524 -0.436 -1.473 1.00 0.00 H new ATOM 0 HG3 ARG A 38 36.257 0.927 -0.651 1.00 0.00 H new ATOM 0 HD2 ARG A 38 34.076 2.132 -0.714 1.00 0.00 H new ATOM 0 HD3 ARG A 38 33.345 0.759 -1.523 1.00 0.00 H new ATOM 0 HE ARG A 38 34.018 -0.573 0.583 1.00 0.00 H new ATOM 0 HH11 ARG A 38 33.305 2.902 0.617 1.00 0.00 H new ATOM 0 HH12 ARG A 38 32.785 2.893 2.305 1.00 0.00 H new ATOM 0 HH21 ARG A 38 33.335 -0.567 2.748 1.00 0.00 H new ATOM 0 HH22 ARG A 38 32.802 0.936 3.507 1.00 0.00 H new ATOM 616 N SER A 39 37.047 -0.888 -4.670 1.00 0.00 N ATOM 617 CA SER A 39 37.246 -2.286 -5.020 1.00 0.00 C ATOM 618 C SER A 39 38.736 -2.638 -5.044 1.00 0.00 C ATOM 619 O SER A 39 39.135 -3.724 -4.618 1.00 0.00 O ATOM 620 CB SER A 39 36.604 -2.583 -6.372 1.00 0.00 C ATOM 621 OG SER A 39 35.229 -2.210 -6.368 1.00 0.00 O ATOM 0 H SER A 39 36.616 -0.326 -5.404 1.00 0.00 H new ATOM 0 HA SER A 39 36.768 -2.903 -4.259 1.00 0.00 H new ATOM 0 HB2 SER A 39 37.131 -2.041 -7.157 1.00 0.00 H new ATOM 0 HB3 SER A 39 36.697 -3.645 -6.599 1.00 0.00 H new ATOM 0 HG SER A 39 34.834 -2.406 -7.243 1.00 0.00 H new ATOM 627 N SER A 40 39.552 -1.704 -5.516 1.00 0.00 N ATOM 628 CA SER A 40 40.988 -1.909 -5.588 1.00 0.00 C ATOM 629 C SER A 40 41.603 -1.837 -4.190 1.00 0.00 C ATOM 630 O SER A 40 42.536 -2.582 -3.866 1.00 0.00 O ATOM 631 CB SER A 40 41.613 -0.860 -6.503 1.00 0.00 C ATOM 632 OG SER A 40 40.926 -0.806 -7.745 1.00 0.00 O ATOM 0 H SER A 40 39.239 -0.794 -5.855 1.00 0.00 H new ATOM 0 HA SER A 40 41.188 -2.898 -6.000 1.00 0.00 H new ATOM 0 HB2 SER A 40 41.580 0.117 -6.021 1.00 0.00 H new ATOM 0 HB3 SER A 40 42.663 -1.097 -6.672 1.00 0.00 H new ATOM 0 HG SER A 40 41.339 -0.127 -8.318 1.00 0.00 H new ATOM 638 N VAL A 41 41.064 -0.940 -3.364 1.00 0.00 N ATOM 639 CA VAL A 41 41.522 -0.781 -1.989 1.00 0.00 C ATOM 640 C VAL A 41 41.200 -2.034 -1.180 1.00 0.00 C ATOM 641 O VAL A 41 42.004 -2.484 -0.361 1.00 0.00 O ATOM 642 CB VAL A 41 40.867 0.451 -1.312 1.00 0.00 C ATOM 643 CG1 VAL A 41 41.362 0.612 0.116 1.00 0.00 C ATOM 644 CG2 VAL A 41 41.139 1.713 -2.113 1.00 0.00 C ATOM 0 H VAL A 41 40.306 -0.311 -3.628 1.00 0.00 H new ATOM 0 HA VAL A 41 42.601 -0.626 -2.016 1.00 0.00 H new ATOM 0 HB VAL A 41 39.790 0.286 -1.284 1.00 0.00 H new ATOM 0 HG11 VAL A 41 40.888 1.483 0.569 1.00 0.00 H new ATOM 0 HG12 VAL A 41 41.110 -0.279 0.691 1.00 0.00 H new ATOM 0 HG13 VAL A 41 42.443 0.748 0.113 1.00 0.00 H new ATOM 0 HG21 VAL A 41 40.670 2.565 -1.620 1.00 0.00 H new ATOM 0 HG22 VAL A 41 42.214 1.878 -2.178 1.00 0.00 H new ATOM 0 HG23 VAL A 41 40.727 1.603 -3.116 1.00 0.00 H new ATOM 654 N GLN A 42 40.022 -2.600 -1.435 1.00 0.00 N ATOM 655 CA GLN A 42 39.574 -3.813 -0.756 1.00 0.00 C ATOM 656 C GLN A 42 40.560 -4.960 -0.992 1.00 0.00 C ATOM 657 O GLN A 42 40.803 -5.781 -0.104 1.00 0.00 O ATOM 658 CB GLN A 42 38.175 -4.202 -1.244 1.00 0.00 C ATOM 659 CG GLN A 42 37.596 -5.430 -0.562 1.00 0.00 C ATOM 660 CD GLN A 42 36.198 -5.752 -1.043 1.00 0.00 C ATOM 661 OE1 GLN A 42 35.210 -5.275 -0.487 1.00 0.00 O ATOM 662 NE2 GLN A 42 36.103 -6.554 -2.085 1.00 0.00 N ATOM 0 H GLN A 42 39.355 -2.233 -2.114 1.00 0.00 H new ATOM 0 HA GLN A 42 39.531 -3.616 0.315 1.00 0.00 H new ATOM 0 HB2 GLN A 42 37.500 -3.361 -1.086 1.00 0.00 H new ATOM 0 HB3 GLN A 42 38.214 -4.382 -2.318 1.00 0.00 H new ATOM 0 HG2 GLN A 42 38.247 -6.285 -0.746 1.00 0.00 H new ATOM 0 HG3 GLN A 42 37.578 -5.269 0.516 1.00 0.00 H new ATOM 0 HE21 GLN A 42 36.947 -6.929 -2.518 1.00 0.00 H new ATOM 0 HE22 GLN A 42 35.186 -6.799 -2.458 1.00 0.00 H new ATOM 671 N THR A 43 41.128 -5.006 -2.181 1.00 0.00 N ATOM 672 CA THR A 43 42.100 -6.021 -2.514 1.00 0.00 C ATOM 673 C THR A 43 43.373 -5.841 -1.673 1.00 0.00 C ATOM 674 O THR A 43 43.917 -6.809 -1.134 1.00 0.00 O ATOM 675 CB THR A 43 42.454 -5.962 -4.011 1.00 0.00 C ATOM 676 OG1 THR A 43 41.248 -6.004 -4.790 1.00 0.00 O ATOM 677 CG2 THR A 43 43.348 -7.125 -4.402 1.00 0.00 C ATOM 0 H THR A 43 40.930 -4.347 -2.934 1.00 0.00 H new ATOM 0 HA THR A 43 41.663 -6.995 -2.293 1.00 0.00 H new ATOM 0 HB THR A 43 42.990 -5.033 -4.203 1.00 0.00 H new ATOM 0 HG1 THR A 43 40.788 -5.141 -4.727 1.00 0.00 H new ATOM 0 HG21 THR A 43 43.584 -7.061 -5.464 1.00 0.00 H new ATOM 0 HG22 THR A 43 44.270 -7.086 -3.822 1.00 0.00 H new ATOM 0 HG23 THR A 43 42.832 -8.064 -4.201 1.00 0.00 H new ATOM 685 N ILE A 44 43.815 -4.589 -1.542 1.00 0.00 N ATOM 686 CA ILE A 44 45.015 -4.262 -0.771 1.00 0.00 C ATOM 687 C ILE A 44 44.822 -4.571 0.709 1.00 0.00 C ATOM 688 O ILE A 44 45.652 -5.255 1.325 1.00 0.00 O ATOM 689 CB ILE A 44 45.403 -2.761 -0.923 1.00 0.00 C ATOM 690 CG1 ILE A 44 45.774 -2.434 -2.374 1.00 0.00 C ATOM 691 CG2 ILE A 44 46.554 -2.396 0.018 1.00 0.00 C ATOM 692 CD1 ILE A 44 47.027 -3.138 -2.865 1.00 0.00 C ATOM 0 H ILE A 44 43.357 -3.781 -1.963 1.00 0.00 H new ATOM 0 HA ILE A 44 45.819 -4.881 -1.170 1.00 0.00 H new ATOM 0 HB ILE A 44 44.533 -2.163 -0.649 1.00 0.00 H new ATOM 0 HG12 ILE A 44 44.940 -2.705 -3.021 1.00 0.00 H new ATOM 0 HG13 ILE A 44 45.914 -1.357 -2.469 1.00 0.00 H new ATOM 0 HG21 ILE A 44 46.806 -1.343 -0.107 1.00 0.00 H new ATOM 0 HG22 ILE A 44 46.252 -2.577 1.050 1.00 0.00 H new ATOM 0 HG23 ILE A 44 47.425 -3.008 -0.218 1.00 0.00 H new ATOM 0 HD11 ILE A 44 47.222 -2.855 -3.899 1.00 0.00 H new ATOM 0 HD12 ILE A 44 47.874 -2.848 -2.244 1.00 0.00 H new ATOM 0 HD13 ILE A 44 46.885 -4.217 -2.805 1.00 0.00 H new ATOM 704 N VAL A 45 43.721 -4.082 1.275 1.00 0.00 N ATOM 705 CA VAL A 45 43.452 -4.267 2.692 1.00 0.00 C ATOM 706 C VAL A 45 43.343 -5.736 3.064 1.00 0.00 C ATOM 707 O VAL A 45 43.892 -6.161 4.071 1.00 0.00 O ATOM 708 CB VAL A 45 42.196 -3.490 3.175 1.00 0.00 C ATOM 709 CG1 VAL A 45 42.381 -2.004 2.968 1.00 0.00 C ATOM 710 CG2 VAL A 45 40.939 -3.964 2.475 1.00 0.00 C ATOM 0 H VAL A 45 43.005 -3.557 0.773 1.00 0.00 H new ATOM 0 HA VAL A 45 44.313 -3.846 3.211 1.00 0.00 H new ATOM 0 HB VAL A 45 42.078 -3.689 4.240 1.00 0.00 H new ATOM 0 HG11 VAL A 45 41.492 -1.475 3.312 1.00 0.00 H new ATOM 0 HG12 VAL A 45 43.248 -1.663 3.534 1.00 0.00 H new ATOM 0 HG13 VAL A 45 42.537 -1.801 1.909 1.00 0.00 H new ATOM 0 HG21 VAL A 45 40.083 -3.396 2.840 1.00 0.00 H new ATOM 0 HG22 VAL A 45 41.042 -3.814 1.400 1.00 0.00 H new ATOM 0 HG23 VAL A 45 40.786 -5.024 2.680 1.00 0.00 H new ATOM 720 N ARG A 46 42.674 -6.513 2.231 1.00 0.00 N ATOM 721 CA ARG A 46 42.502 -7.927 2.499 1.00 0.00 C ATOM 722 C ARG A 46 43.823 -8.675 2.337 1.00 0.00 C ATOM 723 O ARG A 46 44.082 -9.657 3.037 1.00 0.00 O ATOM 724 CB ARG A 46 41.435 -8.516 1.577 1.00 0.00 C ATOM 725 CG ARG A 46 41.135 -9.982 1.835 1.00 0.00 C ATOM 726 CD ARG A 46 40.006 -10.470 0.952 1.00 0.00 C ATOM 727 NE ARG A 46 38.749 -9.774 1.241 1.00 0.00 N ATOM 728 CZ ARG A 46 37.669 -9.816 0.457 1.00 0.00 C ATOM 729 NH1 ARG A 46 37.695 -10.506 -0.681 1.00 0.00 N ATOM 730 NH2 ARG A 46 36.569 -9.164 0.808 1.00 0.00 N ATOM 0 H ARG A 46 42.242 -6.189 1.366 1.00 0.00 H new ATOM 0 HA ARG A 46 42.172 -8.043 3.531 1.00 0.00 H new ATOM 0 HB2 ARG A 46 40.515 -7.942 1.690 1.00 0.00 H new ATOM 0 HB3 ARG A 46 41.759 -8.399 0.543 1.00 0.00 H new ATOM 0 HG2 ARG A 46 42.029 -10.578 1.650 1.00 0.00 H new ATOM 0 HG3 ARG A 46 40.869 -10.123 2.883 1.00 0.00 H new ATOM 0 HD2 ARG A 46 40.272 -10.320 -0.094 1.00 0.00 H new ATOM 0 HD3 ARG A 46 39.869 -11.542 1.096 1.00 0.00 H new ATOM 0 HE ARG A 46 38.696 -9.222 2.097 1.00 0.00 H new ATOM 0 HH11 ARG A 46 38.541 -11.004 -0.956 1.00 0.00 H new ATOM 0 HH12 ARG A 46 36.869 -10.536 -1.278 1.00 0.00 H new ATOM 0 HH21 ARG A 46 36.548 -8.630 1.677 1.00 0.00 H new ATOM 0 HH22 ARG A 46 35.744 -9.196 0.209 1.00 0.00 H new ATOM 744 N LYS A 47 44.667 -8.187 1.441 1.00 0.00 N ATOM 745 CA LYS A 47 45.942 -8.829 1.185 1.00 0.00 C ATOM 746 C LYS A 47 46.890 -8.673 2.376 1.00 0.00 C ATOM 747 O LYS A 47 47.593 -9.618 2.740 1.00 0.00 O ATOM 748 CB LYS A 47 46.577 -8.296 -0.106 1.00 0.00 C ATOM 749 CG LYS A 47 47.798 -9.086 -0.564 1.00 0.00 C ATOM 750 CD LYS A 47 48.194 -8.739 -1.995 1.00 0.00 C ATOM 751 CE LYS A 47 48.616 -7.286 -2.133 1.00 0.00 C ATOM 752 NZ LYS A 47 48.961 -6.939 -3.534 1.00 0.00 N ATOM 0 H LYS A 47 44.491 -7.352 0.882 1.00 0.00 H new ATOM 0 HA LYS A 47 45.758 -9.895 1.050 1.00 0.00 H new ATOM 0 HB2 LYS A 47 45.830 -8.308 -0.899 1.00 0.00 H new ATOM 0 HB3 LYS A 47 46.865 -7.256 0.045 1.00 0.00 H new ATOM 0 HG2 LYS A 47 48.635 -8.882 0.104 1.00 0.00 H new ATOM 0 HG3 LYS A 47 47.587 -10.153 -0.494 1.00 0.00 H new ATOM 0 HD2 LYS A 47 49.012 -9.386 -2.312 1.00 0.00 H new ATOM 0 HD3 LYS A 47 47.355 -8.938 -2.662 1.00 0.00 H new ATOM 0 HE2 LYS A 47 47.809 -6.640 -1.787 1.00 0.00 H new ATOM 0 HE3 LYS A 47 49.475 -7.095 -1.490 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 49.243 -5.939 -3.585 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 49.748 -7.538 -3.856 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 48.134 -7.096 -4.144 1.00 0.00 H new ATOM 766 N TYR A 48 46.900 -7.493 3.010 1.00 0.00 N ATOM 767 CA TYR A 48 47.766 -7.310 4.168 1.00 0.00 C ATOM 768 C TYR A 48 47.177 -8.007 5.391 1.00 0.00 C ATOM 769 O TYR A 48 47.893 -8.334 6.339 1.00 0.00 O ATOM 770 CB TYR A 48 48.107 -5.814 4.452 1.00 0.00 C ATOM 771 CG TYR A 48 46.995 -4.946 5.044 1.00 0.00 C ATOM 772 CD1 TYR A 48 46.495 -5.181 6.322 1.00 0.00 C ATOM 773 CD2 TYR A 48 46.483 -3.867 4.336 1.00 0.00 C ATOM 774 CE1 TYR A 48 45.518 -4.376 6.870 1.00 0.00 C ATOM 775 CE2 TYR A 48 45.502 -3.057 4.878 1.00 0.00 C ATOM 776 CZ TYR A 48 45.023 -3.318 6.144 1.00 0.00 C ATOM 777 OH TYR A 48 44.047 -2.511 6.690 1.00 0.00 O ATOM 0 H TYR A 48 46.339 -6.682 2.749 1.00 0.00 H new ATOM 0 HA TYR A 48 48.720 -7.781 3.931 1.00 0.00 H new ATOM 0 HB2 TYR A 48 48.958 -5.784 5.133 1.00 0.00 H new ATOM 0 HB3 TYR A 48 48.431 -5.357 3.517 1.00 0.00 H new ATOM 0 HD1 TYR A 48 46.880 -6.011 6.896 1.00 0.00 H new ATOM 0 HD2 TYR A 48 46.857 -3.657 3.345 1.00 0.00 H new ATOM 0 HE1 TYR A 48 45.144 -4.575 7.863 1.00 0.00 H new ATOM 0 HE2 TYR A 48 45.113 -2.224 4.312 1.00 0.00 H new ATOM 0 HH TYR A 48 43.807 -1.809 6.050 1.00 0.00 H new ATOM 787 N LYS A 49 45.867 -8.243 5.358 1.00 0.00 N ATOM 788 CA LYS A 49 45.202 -8.968 6.427 1.00 0.00 C ATOM 789 C LYS A 49 45.610 -10.427 6.382 1.00 0.00 C ATOM 790 O LYS A 49 45.789 -11.065 7.421 1.00 0.00 O ATOM 791 CB LYS A 49 43.680 -8.832 6.323 1.00 0.00 C ATOM 792 CG LYS A 49 43.167 -7.441 6.654 1.00 0.00 C ATOM 793 CD LYS A 49 41.669 -7.331 6.432 1.00 0.00 C ATOM 794 CE LYS A 49 41.162 -5.925 6.720 1.00 0.00 C ATOM 795 NZ LYS A 49 41.389 -5.522 8.134 1.00 0.00 N ATOM 0 H LYS A 49 45.251 -7.942 4.603 1.00 0.00 H new ATOM 0 HA LYS A 49 45.507 -8.539 7.381 1.00 0.00 H new ATOM 0 HB2 LYS A 49 43.369 -9.093 5.311 1.00 0.00 H new ATOM 0 HB3 LYS A 49 43.213 -9.551 6.996 1.00 0.00 H new ATOM 0 HG2 LYS A 49 43.400 -7.204 7.692 1.00 0.00 H new ATOM 0 HG3 LYS A 49 43.682 -6.706 6.036 1.00 0.00 H new ATOM 0 HD2 LYS A 49 41.432 -7.600 5.403 1.00 0.00 H new ATOM 0 HD3 LYS A 49 41.152 -8.044 7.075 1.00 0.00 H new ATOM 0 HE2 LYS A 49 41.662 -5.218 6.058 1.00 0.00 H new ATOM 0 HE3 LYS A 49 40.097 -5.872 6.496 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 40.868 -4.644 8.333 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 41.053 -6.275 8.768 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 42.405 -5.365 8.291 1.00 0.00 H new ATOM 809 N HIS A 50 45.766 -10.951 5.170 1.00 0.00 N ATOM 810 CA HIS A 50 46.225 -12.318 4.992 1.00 0.00 C ATOM 811 C HIS A 50 47.692 -12.415 5.381 1.00 0.00 C ATOM 812 O HIS A 50 48.132 -13.423 5.926 1.00 0.00 O ATOM 813 CB HIS A 50 46.018 -12.790 3.551 1.00 0.00 C ATOM 814 CG HIS A 50 46.393 -14.228 3.339 1.00 0.00 C ATOM 815 ND1 HIS A 50 47.458 -14.624 2.563 1.00 0.00 N ATOM 816 CD2 HIS A 50 45.839 -15.364 3.818 1.00 0.00 C ATOM 817 CE1 HIS A 50 47.547 -15.936 2.569 1.00 0.00 C ATOM 818 NE2 HIS A 50 46.576 -16.415 3.327 1.00 0.00 N ATOM 0 H HIS A 50 45.581 -10.449 4.301 1.00 0.00 H new ATOM 0 HA HIS A 50 45.636 -12.970 5.638 1.00 0.00 H new ATOM 0 HB2 HIS A 50 44.972 -12.650 3.276 1.00 0.00 H new ATOM 0 HB3 HIS A 50 46.610 -12.165 2.882 1.00 0.00 H new ATOM 0 HD2 HIS A 50 44.978 -15.433 4.466 1.00 0.00 H new ATOM 0 HE1 HIS A 50 48.287 -16.522 2.044 1.00 0.00 H new ATOM 0 HE2 HIS A 50 46.402 -17.402 3.516 1.00 0.00 H new ATOM 826 N HIS A 51 48.437 -11.352 5.107 1.00 0.00 N ATOM 827 CA HIS A 51 49.839 -11.281 5.497 1.00 0.00 C ATOM 828 C HIS A 51 49.950 -11.405 7.011 1.00 0.00 C ATOM 829 O HIS A 51 50.822 -12.089 7.529 1.00 0.00 O ATOM 830 CB HIS A 51 50.462 -9.958 5.025 1.00 0.00 C ATOM 831 CG HIS A 51 51.913 -9.803 5.384 1.00 0.00 C ATOM 832 ND1 HIS A 51 52.346 -9.124 6.505 1.00 0.00 N ATOM 833 CD2 HIS A 51 53.033 -10.237 4.757 1.00 0.00 C ATOM 834 CE1 HIS A 51 53.662 -9.147 6.554 1.00 0.00 C ATOM 835 NE2 HIS A 51 54.107 -9.817 5.506 1.00 0.00 N ATOM 0 H HIS A 51 48.094 -10.527 4.616 1.00 0.00 H new ATOM 0 HA HIS A 51 50.382 -12.101 5.027 1.00 0.00 H new ATOM 0 HB2 HIS A 51 50.356 -9.884 3.943 1.00 0.00 H new ATOM 0 HB3 HIS A 51 49.901 -9.129 5.457 1.00 0.00 H new ATOM 0 HD2 HIS A 51 53.074 -10.806 3.840 1.00 0.00 H new ATOM 0 HE1 HIS A 51 54.274 -8.695 7.321 1.00 0.00 H new ATOM 0 HE2 HIS A 51 55.088 -9.994 5.288 1.00 0.00 H new ATOM 843 N GLY A 52 49.034 -10.750 7.707 1.00 0.00 N ATOM 844 CA GLY A 52 49.018 -10.799 9.151 1.00 0.00 C ATOM 845 C GLY A 52 48.499 -12.123 9.677 1.00 0.00 C ATOM 846 O GLY A 52 48.609 -12.406 10.864 1.00 0.00 O ATOM 0 H GLY A 52 48.296 -10.181 7.292 1.00 0.00 H new ATOM 0 HA2 GLY A 52 50.026 -10.631 9.529 1.00 0.00 H new ATOM 0 HA3 GLY A 52 48.395 -9.990 9.533 1.00 0.00 H new