USER MOD reduce.3.24.130724 H: found=0, std=0, add=370, rem=0, adj=14 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= -0.953 K(o=-0.95,f=0) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 171:sc= -0.019 (180deg=-0.119) USER MOD Single : A 21 HIS : no HE2:sc= -0.249 K(o=-0.25,f=-1.7) USER MOD Single : A 22 LYS NZ :NH3+ -166:sc= -0.413 (180deg=-0.744) USER MOD Single : A 23 SER OG : rot -140:sc= -0.252 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot -81:sc= 0.252 USER MOD Single : A 32 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0725) USER MOD Single : A 35 LYS NZ :NH3+ -169:sc= 0.00767 (180deg=0.00273) USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 42 GLN : amide:sc= -1.3 X(o=-1.3,f=-1) USER MOD Single : A 43 THR OG1 : rot 73:sc= 0.465 USER MOD Single : A 47 LYS NZ :NH3+ 158:sc= -0.106 (180deg=-0.56) USER MOD Single : A 48 TYR OH : rot 180:sc= 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=-0.011) USER MOD Single : A 51 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 148 N GLN A 11 55.395 0.962 -4.004 1.00 0.00 N ATOM 149 CA GLN A 11 55.283 0.181 -2.789 1.00 0.00 C ATOM 150 C GLN A 11 55.226 1.125 -1.603 1.00 0.00 C ATOM 151 O GLN A 11 54.601 0.837 -0.587 1.00 0.00 O ATOM 152 CB GLN A 11 56.470 -0.772 -2.656 1.00 0.00 C ATOM 153 CG GLN A 11 56.632 -1.718 -3.838 1.00 0.00 C ATOM 154 CD GLN A 11 57.810 -2.664 -3.685 1.00 0.00 C ATOM 155 OE1 GLN A 11 57.789 -3.787 -4.191 1.00 0.00 O ATOM 156 NE2 GLN A 11 58.841 -2.223 -2.994 1.00 0.00 N ATOM 0 HA GLN A 11 54.373 -0.418 -2.823 1.00 0.00 H new ATOM 0 HB2 GLN A 11 57.383 -0.187 -2.542 1.00 0.00 H new ATOM 0 HB3 GLN A 11 56.352 -1.360 -1.745 1.00 0.00 H new ATOM 0 HG2 GLN A 11 55.719 -2.301 -3.958 1.00 0.00 H new ATOM 0 HG3 GLN A 11 56.759 -1.133 -4.749 1.00 0.00 H new ATOM 0 HE21 GLN A 11 58.821 -1.287 -2.590 1.00 0.00 H new ATOM 0 HE22 GLN A 11 59.659 -2.818 -2.863 1.00 0.00 H new ATOM 165 N ASP A 12 55.867 2.277 -1.763 1.00 0.00 N ATOM 166 CA ASP A 12 55.873 3.309 -0.744 1.00 0.00 C ATOM 167 C ASP A 12 54.475 3.861 -0.566 1.00 0.00 C ATOM 168 O ASP A 12 54.009 4.060 0.555 1.00 0.00 O ATOM 169 CB ASP A 12 56.830 4.442 -1.129 1.00 0.00 C ATOM 170 CG ASP A 12 58.243 3.960 -1.358 1.00 0.00 C ATOM 171 OD1 ASP A 12 58.956 3.700 -0.372 1.00 0.00 O ATOM 172 OD2 ASP A 12 58.644 3.821 -2.533 1.00 0.00 O ATOM 0 H ASP A 12 56.395 2.517 -2.602 1.00 0.00 H new ATOM 0 HA ASP A 12 56.213 2.869 0.193 1.00 0.00 H new ATOM 0 HB2 ASP A 12 56.465 4.928 -2.034 1.00 0.00 H new ATOM 0 HB3 ASP A 12 56.831 5.195 -0.341 1.00 0.00 H new ATOM 177 N LEU A 13 53.801 4.103 -1.681 1.00 0.00 N ATOM 178 CA LEU A 13 52.441 4.615 -1.655 1.00 0.00 C ATOM 179 C LEU A 13 51.473 3.530 -1.184 1.00 0.00 C ATOM 180 O LEU A 13 50.487 3.815 -0.515 1.00 0.00 O ATOM 181 CB LEU A 13 52.034 5.137 -3.040 1.00 0.00 C ATOM 182 CG LEU A 13 50.650 5.795 -3.133 1.00 0.00 C ATOM 183 CD1 LEU A 13 50.563 7.002 -2.209 1.00 0.00 C ATOM 184 CD2 LEU A 13 50.349 6.201 -4.568 1.00 0.00 C ATOM 0 H LEU A 13 54.176 3.952 -2.617 1.00 0.00 H new ATOM 0 HA LEU A 13 52.398 5.446 -0.951 1.00 0.00 H new ATOM 0 HB2 LEU A 13 52.781 5.861 -3.367 1.00 0.00 H new ATOM 0 HB3 LEU A 13 52.067 4.305 -3.744 1.00 0.00 H new ATOM 0 HG LEU A 13 49.904 5.067 -2.815 1.00 0.00 H new ATOM 0 HD11 LEU A 13 49.574 7.453 -2.291 1.00 0.00 H new ATOM 0 HD12 LEU A 13 50.733 6.685 -1.180 1.00 0.00 H new ATOM 0 HD13 LEU A 13 51.320 7.733 -2.493 1.00 0.00 H new ATOM 0 HD21 LEU A 13 49.364 6.666 -4.616 1.00 0.00 H new ATOM 0 HD22 LEU A 13 51.102 6.910 -4.911 1.00 0.00 H new ATOM 0 HD23 LEU A 13 50.365 5.318 -5.207 1.00 0.00 H new ATOM 196 N ARG A 14 51.777 2.283 -1.527 1.00 0.00 N ATOM 197 CA ARG A 14 50.955 1.148 -1.117 1.00 0.00 C ATOM 198 C ARG A 14 50.896 1.052 0.409 1.00 0.00 C ATOM 199 O ARG A 14 49.834 0.808 0.989 1.00 0.00 O ATOM 200 CB ARG A 14 51.508 -0.154 -1.717 1.00 0.00 C ATOM 201 CG ARG A 14 50.695 -1.397 -1.375 1.00 0.00 C ATOM 202 CD ARG A 14 51.250 -2.630 -2.077 1.00 0.00 C ATOM 203 NE ARG A 14 50.492 -3.843 -1.746 1.00 0.00 N ATOM 204 CZ ARG A 14 50.396 -4.917 -2.542 1.00 0.00 C ATOM 205 NH1 ARG A 14 51.022 -4.943 -3.713 1.00 0.00 N ATOM 206 NH2 ARG A 14 49.688 -5.969 -2.156 1.00 0.00 N ATOM 0 H ARG A 14 52.589 2.031 -2.090 1.00 0.00 H new ATOM 0 HA ARG A 14 49.942 1.300 -1.490 1.00 0.00 H new ATOM 0 HB2 ARG A 14 51.553 -0.050 -2.801 1.00 0.00 H new ATOM 0 HB3 ARG A 14 52.531 -0.296 -1.368 1.00 0.00 H new ATOM 0 HG2 ARG A 14 50.704 -1.555 -0.297 1.00 0.00 H new ATOM 0 HG3 ARG A 14 49.656 -1.246 -1.667 1.00 0.00 H new ATOM 0 HD2 ARG A 14 51.229 -2.473 -3.155 1.00 0.00 H new ATOM 0 HD3 ARG A 14 52.294 -2.768 -1.796 1.00 0.00 H new ATOM 0 HE ARG A 14 50.006 -3.870 -0.850 1.00 0.00 H new ATOM 0 HH11 ARG A 14 51.580 -4.143 -4.011 1.00 0.00 H new ATOM 0 HH12 ARG A 14 50.945 -5.763 -4.314 1.00 0.00 H new ATOM 0 HH21 ARG A 14 49.215 -5.962 -1.252 1.00 0.00 H new ATOM 0 HH22 ARG A 14 49.616 -6.786 -2.763 1.00 0.00 H new ATOM 220 N LYS A 15 52.039 1.275 1.055 1.00 0.00 N ATOM 221 CA LYS A 15 52.119 1.236 2.514 1.00 0.00 C ATOM 222 C LYS A 15 51.341 2.388 3.137 1.00 0.00 C ATOM 223 O LYS A 15 50.918 2.310 4.293 1.00 0.00 O ATOM 224 CB LYS A 15 53.573 1.289 2.982 1.00 0.00 C ATOM 225 CG LYS A 15 54.420 0.117 2.516 1.00 0.00 C ATOM 226 CD LYS A 15 55.836 0.196 3.071 1.00 0.00 C ATOM 227 CE LYS A 15 56.542 1.471 2.632 1.00 0.00 C ATOM 228 NZ LYS A 15 57.927 1.546 3.156 1.00 0.00 N ATOM 0 H LYS A 15 52.923 1.485 0.591 1.00 0.00 H new ATOM 0 HA LYS A 15 51.675 0.295 2.840 1.00 0.00 H new ATOM 0 HB2 LYS A 15 54.025 2.214 2.624 1.00 0.00 H new ATOM 0 HB3 LYS A 15 53.591 1.326 4.071 1.00 0.00 H new ATOM 0 HG2 LYS A 15 53.956 -0.817 2.832 1.00 0.00 H new ATOM 0 HG3 LYS A 15 54.455 0.103 1.427 1.00 0.00 H new ATOM 0 HD2 LYS A 15 55.803 0.155 4.160 1.00 0.00 H new ATOM 0 HD3 LYS A 15 56.407 -0.670 2.736 1.00 0.00 H new ATOM 0 HE2 LYS A 15 56.563 1.518 1.543 1.00 0.00 H new ATOM 0 HE3 LYS A 15 55.976 2.336 2.977 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 58.373 2.429 2.834 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 57.906 1.527 4.196 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 58.475 0.734 2.806 1.00 0.00 H new ATOM 242 N LYS A 16 51.155 3.456 2.370 1.00 0.00 N ATOM 243 CA LYS A 16 50.421 4.617 2.846 1.00 0.00 C ATOM 244 C LYS A 16 48.967 4.234 3.075 1.00 0.00 C ATOM 245 O LYS A 16 48.381 4.567 4.096 1.00 0.00 O ATOM 246 CB LYS A 16 50.546 5.781 1.835 1.00 0.00 C ATOM 247 CG LYS A 16 50.030 7.133 2.334 1.00 0.00 C ATOM 248 CD LYS A 16 48.527 7.289 2.130 1.00 0.00 C ATOM 249 CE LYS A 16 48.012 8.585 2.742 1.00 0.00 C ATOM 250 NZ LYS A 16 48.683 9.783 2.177 1.00 0.00 N ATOM 0 H LYS A 16 51.504 3.540 1.415 1.00 0.00 H new ATOM 0 HA LYS A 16 50.843 4.956 3.792 1.00 0.00 H new ATOM 0 HB2 LYS A 16 51.595 5.890 1.558 1.00 0.00 H new ATOM 0 HB3 LYS A 16 50.003 5.514 0.929 1.00 0.00 H new ATOM 0 HG2 LYS A 16 50.264 7.240 3.393 1.00 0.00 H new ATOM 0 HG3 LYS A 16 50.551 7.934 1.810 1.00 0.00 H new ATOM 0 HD2 LYS A 16 48.300 7.273 1.064 1.00 0.00 H new ATOM 0 HD3 LYS A 16 48.008 6.442 2.579 1.00 0.00 H new ATOM 0 HE2 LYS A 16 46.938 8.661 2.575 1.00 0.00 H new ATOM 0 HE3 LYS A 16 48.166 8.561 3.821 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 48.198 10.641 2.508 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 49.675 9.804 2.488 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 48.646 9.744 1.138 1.00 0.00 H new ATOM 264 N ILE A 17 48.405 3.505 2.131 1.00 0.00 N ATOM 265 CA ILE A 17 47.034 3.040 2.244 1.00 0.00 C ATOM 266 C ILE A 17 46.893 2.090 3.441 1.00 0.00 C ATOM 267 O ILE A 17 45.995 2.243 4.270 1.00 0.00 O ATOM 268 CB ILE A 17 46.557 2.333 0.928 1.00 0.00 C ATOM 269 CG1 ILE A 17 46.184 3.364 -0.156 1.00 0.00 C ATOM 270 CG2 ILE A 17 45.387 1.399 1.190 1.00 0.00 C ATOM 271 CD1 ILE A 17 47.350 4.161 -0.695 1.00 0.00 C ATOM 0 H ILE A 17 48.878 3.220 1.273 1.00 0.00 H new ATOM 0 HA ILE A 17 46.398 3.910 2.403 1.00 0.00 H new ATOM 0 HB ILE A 17 47.393 1.736 0.563 1.00 0.00 H new ATOM 0 HG12 ILE A 17 45.703 2.843 -0.984 1.00 0.00 H new ATOM 0 HG13 ILE A 17 45.448 4.055 0.256 1.00 0.00 H new ATOM 0 HG21 ILE A 17 45.083 0.926 0.256 1.00 0.00 H new ATOM 0 HG22 ILE A 17 45.687 0.632 1.904 1.00 0.00 H new ATOM 0 HG23 ILE A 17 44.551 1.968 1.598 1.00 0.00 H new ATOM 0 HD11 ILE A 17 46.994 4.860 -1.451 1.00 0.00 H new ATOM 0 HD12 ILE A 17 47.820 4.714 0.118 1.00 0.00 H new ATOM 0 HD13 ILE A 17 48.078 3.484 -1.141 1.00 0.00 H new ATOM 283 N VAL A 18 47.815 1.142 3.537 1.00 0.00 N ATOM 284 CA VAL A 18 47.807 0.145 4.606 1.00 0.00 C ATOM 285 C VAL A 18 47.887 0.791 5.998 1.00 0.00 C ATOM 286 O VAL A 18 47.006 0.580 6.848 1.00 0.00 O ATOM 287 CB VAL A 18 48.987 -0.851 4.440 1.00 0.00 C ATOM 288 CG1 VAL A 18 49.026 -1.849 5.588 1.00 0.00 C ATOM 289 CG2 VAL A 18 48.891 -1.575 3.104 1.00 0.00 C ATOM 0 H VAL A 18 48.588 1.040 2.880 1.00 0.00 H new ATOM 0 HA VAL A 18 46.860 -0.389 4.528 1.00 0.00 H new ATOM 0 HB VAL A 18 49.915 -0.280 4.459 1.00 0.00 H new ATOM 0 HG11 VAL A 18 49.862 -2.534 5.446 1.00 0.00 H new ATOM 0 HG12 VAL A 18 49.150 -1.315 6.530 1.00 0.00 H new ATOM 0 HG13 VAL A 18 48.094 -2.414 5.611 1.00 0.00 H new ATOM 0 HG21 VAL A 18 49.726 -2.269 3.005 1.00 0.00 H new ATOM 0 HG22 VAL A 18 47.953 -2.128 3.056 1.00 0.00 H new ATOM 0 HG23 VAL A 18 48.926 -0.848 2.293 1.00 0.00 H new ATOM 299 N ASP A 19 48.922 1.589 6.213 1.00 0.00 N ATOM 300 CA ASP A 19 49.169 2.206 7.515 1.00 0.00 C ATOM 301 C ASP A 19 48.068 3.185 7.910 1.00 0.00 C ATOM 302 O ASP A 19 47.615 3.189 9.060 1.00 0.00 O ATOM 303 CB ASP A 19 50.524 2.911 7.534 1.00 0.00 C ATOM 304 CG ASP A 19 50.837 3.518 8.884 1.00 0.00 C ATOM 305 OD1 ASP A 19 51.218 2.769 9.807 1.00 0.00 O ATOM 306 OD2 ASP A 19 50.695 4.747 9.038 1.00 0.00 O ATOM 0 H ASP A 19 49.611 1.828 5.500 1.00 0.00 H new ATOM 0 HA ASP A 19 49.173 1.399 8.248 1.00 0.00 H new ATOM 0 HB2 ASP A 19 51.305 2.199 7.268 1.00 0.00 H new ATOM 0 HB3 ASP A 19 50.535 3.693 6.775 1.00 0.00 H new ATOM 311 N LEU A 20 47.622 4.000 6.965 1.00 0.00 N ATOM 312 CA LEU A 20 46.588 4.989 7.253 1.00 0.00 C ATOM 313 C LEU A 20 45.230 4.334 7.513 1.00 0.00 C ATOM 314 O LEU A 20 44.361 4.932 8.158 1.00 0.00 O ATOM 315 CB LEU A 20 46.497 6.060 6.158 1.00 0.00 C ATOM 316 CG LEU A 20 47.525 7.218 6.242 1.00 0.00 C ATOM 317 CD1 LEU A 20 47.362 7.998 7.533 1.00 0.00 C ATOM 318 CD2 LEU A 20 48.952 6.713 6.113 1.00 0.00 C ATOM 0 H LEU A 20 47.955 3.999 6.001 1.00 0.00 H new ATOM 0 HA LEU A 20 46.884 5.495 8.172 1.00 0.00 H new ATOM 0 HB2 LEU A 20 46.611 5.571 5.191 1.00 0.00 H new ATOM 0 HB3 LEU A 20 45.495 6.489 6.182 1.00 0.00 H new ATOM 0 HG LEU A 20 47.326 7.884 5.403 1.00 0.00 H new ATOM 0 HD11 LEU A 20 48.095 8.804 7.566 1.00 0.00 H new ATOM 0 HD12 LEU A 20 46.358 8.419 7.579 1.00 0.00 H new ATOM 0 HD13 LEU A 20 47.516 7.332 8.382 1.00 0.00 H new ATOM 0 HD21 LEU A 20 49.643 7.554 6.177 1.00 0.00 H new ATOM 0 HD22 LEU A 20 49.163 6.008 6.918 1.00 0.00 H new ATOM 0 HD23 LEU A 20 49.076 6.214 5.152 1.00 0.00 H new ATOM 330 N HIS A 21 45.044 3.103 7.030 1.00 0.00 N ATOM 331 CA HIS A 21 43.823 2.355 7.340 1.00 0.00 C ATOM 332 C HIS A 21 43.772 2.075 8.821 1.00 0.00 C ATOM 333 O HIS A 21 42.708 2.029 9.425 1.00 0.00 O ATOM 334 CB HIS A 21 43.751 1.021 6.584 1.00 0.00 C ATOM 335 CG HIS A 21 42.967 1.079 5.309 1.00 0.00 C ATOM 336 ND1 HIS A 21 41.606 1.309 5.273 1.00 0.00 N ATOM 337 CD2 HIS A 21 43.349 0.926 4.025 1.00 0.00 C ATOM 338 CE1 HIS A 21 41.191 1.295 4.026 1.00 0.00 C ATOM 339 NE2 HIS A 21 42.226 1.065 3.247 1.00 0.00 N ATOM 0 H HIS A 21 45.709 2.610 6.434 1.00 0.00 H new ATOM 0 HA HIS A 21 42.977 2.967 7.028 1.00 0.00 H new ATOM 0 HB2 HIS A 21 44.764 0.688 6.359 1.00 0.00 H new ATOM 0 HB3 HIS A 21 43.306 0.270 7.237 1.00 0.00 H new ATOM 0 HD1 HIS A 21 41.014 1.466 6.089 1.00 0.00 H new ATOM 0 HD2 HIS A 21 44.351 0.731 3.674 1.00 0.00 H new ATOM 0 HE1 HIS A 21 40.174 1.447 3.697 1.00 0.00 H new ATOM 347 N LYS A 22 44.945 1.893 9.400 1.00 0.00 N ATOM 348 CA LYS A 22 45.073 1.604 10.814 1.00 0.00 C ATOM 349 C LYS A 22 44.943 2.882 11.634 1.00 0.00 C ATOM 350 O LYS A 22 44.735 2.838 12.844 1.00 0.00 O ATOM 351 CB LYS A 22 46.414 0.919 11.073 1.00 0.00 C ATOM 352 CG LYS A 22 46.663 -0.279 10.155 1.00 0.00 C ATOM 353 CD LYS A 22 46.227 -1.611 10.774 1.00 0.00 C ATOM 354 CE LYS A 22 44.809 -1.579 11.347 1.00 0.00 C ATOM 355 NZ LYS A 22 43.773 -1.372 10.302 1.00 0.00 N ATOM 0 H LYS A 22 45.834 1.942 8.902 1.00 0.00 H new ATOM 0 HA LYS A 22 44.271 0.932 11.120 1.00 0.00 H new ATOM 0 HB2 LYS A 22 47.217 1.644 10.940 1.00 0.00 H new ATOM 0 HB3 LYS A 22 46.452 0.588 12.111 1.00 0.00 H new ATOM 0 HG2 LYS A 22 46.128 -0.128 9.218 1.00 0.00 H new ATOM 0 HG3 LYS A 22 47.724 -0.328 9.912 1.00 0.00 H new ATOM 0 HD2 LYS A 22 46.287 -2.392 10.016 1.00 0.00 H new ATOM 0 HD3 LYS A 22 46.925 -1.881 11.566 1.00 0.00 H new ATOM 0 HE2 LYS A 22 44.611 -2.515 11.869 1.00 0.00 H new ATOM 0 HE3 LYS A 22 44.738 -0.781 12.086 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 42.870 -1.123 10.753 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 44.068 -0.602 9.669 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 43.655 -2.247 9.752 1.00 0.00 H new ATOM 369 N SER A 23 45.074 4.014 10.963 1.00 0.00 N ATOM 370 CA SER A 23 44.915 5.306 11.603 1.00 0.00 C ATOM 371 C SER A 23 43.422 5.612 11.784 1.00 0.00 C ATOM 372 O SER A 23 42.999 6.126 12.822 1.00 0.00 O ATOM 373 CB SER A 23 45.599 6.384 10.767 1.00 0.00 C ATOM 374 OG SER A 23 46.954 6.035 10.513 1.00 0.00 O ATOM 0 H SER A 23 45.292 4.062 9.968 1.00 0.00 H new ATOM 0 HA SER A 23 45.384 5.289 12.587 1.00 0.00 H new ATOM 0 HB2 SER A 23 45.068 6.512 9.824 1.00 0.00 H new ATOM 0 HB3 SER A 23 45.556 7.340 11.290 1.00 0.00 H new ATOM 0 HG SER A 23 47.516 6.835 10.583 1.00 0.00 H new ATOM 380 N GLY A 24 42.634 5.289 10.763 1.00 0.00 N ATOM 381 CA GLY A 24 41.194 5.437 10.857 1.00 0.00 C ATOM 382 C GLY A 24 40.678 6.780 10.379 1.00 0.00 C ATOM 383 O GLY A 24 40.046 6.867 9.324 1.00 0.00 O ATOM 0 H GLY A 24 42.969 4.927 9.870 1.00 0.00 H new ATOM 0 HA2 GLY A 24 40.719 4.649 10.273 1.00 0.00 H new ATOM 0 HA3 GLY A 24 40.891 5.292 11.894 1.00 0.00 H new ATOM 387 N SER A 25 40.953 7.824 11.142 1.00 0.00 N ATOM 388 CA SER A 25 40.438 9.160 10.843 1.00 0.00 C ATOM 389 C SER A 25 40.993 9.713 9.522 1.00 0.00 C ATOM 390 O SER A 25 40.365 10.548 8.879 1.00 0.00 O ATOM 391 CB SER A 25 40.751 10.118 12.004 1.00 0.00 C ATOM 392 OG SER A 25 40.220 11.411 11.769 1.00 0.00 O ATOM 0 H SER A 25 41.533 7.777 11.980 1.00 0.00 H new ATOM 0 HA SER A 25 39.357 9.078 10.726 1.00 0.00 H new ATOM 0 HB2 SER A 25 40.338 9.717 12.929 1.00 0.00 H new ATOM 0 HB3 SER A 25 41.830 10.186 12.140 1.00 0.00 H new ATOM 0 HG SER A 25 40.435 11.995 12.526 1.00 0.00 H new ATOM 398 N SER A 26 42.145 9.226 9.113 1.00 0.00 N ATOM 399 CA SER A 26 42.781 9.702 7.895 1.00 0.00 C ATOM 400 C SER A 26 42.206 9.031 6.635 1.00 0.00 C ATOM 401 O SER A 26 42.676 9.279 5.523 1.00 0.00 O ATOM 402 CB SER A 26 44.280 9.469 7.980 1.00 0.00 C ATOM 403 OG SER A 26 44.812 10.055 9.158 1.00 0.00 O ATOM 0 H SER A 26 42.664 8.499 9.605 1.00 0.00 H new ATOM 0 HA SER A 26 42.577 10.769 7.808 1.00 0.00 H new ATOM 0 HB2 SER A 26 44.488 8.399 7.974 1.00 0.00 H new ATOM 0 HB3 SER A 26 44.769 9.894 7.103 1.00 0.00 H new ATOM 0 HG SER A 26 45.778 9.893 9.196 1.00 0.00 H new ATOM 409 N LEU A 27 41.180 8.202 6.809 1.00 0.00 N ATOM 410 CA LEU A 27 40.558 7.515 5.675 1.00 0.00 C ATOM 411 C LEU A 27 39.851 8.515 4.757 1.00 0.00 C ATOM 412 O LEU A 27 39.749 8.304 3.541 1.00 0.00 O ATOM 413 CB LEU A 27 39.570 6.448 6.164 1.00 0.00 C ATOM 414 CG LEU A 27 38.923 5.587 5.072 1.00 0.00 C ATOM 415 CD1 LEU A 27 39.979 4.802 4.306 1.00 0.00 C ATOM 416 CD2 LEU A 27 37.893 4.647 5.677 1.00 0.00 C ATOM 0 H LEU A 27 40.763 7.989 7.715 1.00 0.00 H new ATOM 0 HA LEU A 27 41.345 7.022 5.105 1.00 0.00 H new ATOM 0 HB2 LEU A 27 40.091 5.789 6.859 1.00 0.00 H new ATOM 0 HB3 LEU A 27 38.778 6.943 6.726 1.00 0.00 H new ATOM 0 HG LEU A 27 38.417 6.249 4.370 1.00 0.00 H new ATOM 0 HD11 LEU A 27 39.497 4.199 3.537 1.00 0.00 H new ATOM 0 HD12 LEU A 27 40.679 5.494 3.838 1.00 0.00 H new ATOM 0 HD13 LEU A 27 40.518 4.150 4.994 1.00 0.00 H new ATOM 0 HD21 LEU A 27 37.444 4.043 4.888 1.00 0.00 H new ATOM 0 HD22 LEU A 27 38.378 3.994 6.402 1.00 0.00 H new ATOM 0 HD23 LEU A 27 37.117 5.229 6.175 1.00 0.00 H new ATOM 428 N GLY A 28 39.378 9.610 5.341 1.00 0.00 N ATOM 429 CA GLY A 28 38.712 10.635 4.564 1.00 0.00 C ATOM 430 C GLY A 28 39.677 11.388 3.676 1.00 0.00 C ATOM 431 O GLY A 28 39.294 11.905 2.627 1.00 0.00 O ATOM 0 H GLY A 28 39.445 9.805 6.340 1.00 0.00 H new ATOM 0 HA2 GLY A 28 37.936 10.178 3.950 1.00 0.00 H new ATOM 0 HA3 GLY A 28 38.216 11.335 5.236 1.00 0.00 H new ATOM 435 N ALA A 29 40.932 11.444 4.093 1.00 0.00 N ATOM 436 CA ALA A 29 41.957 12.107 3.313 1.00 0.00 C ATOM 437 C ALA A 29 42.293 11.277 2.086 1.00 0.00 C ATOM 438 O ALA A 29 42.457 11.807 0.988 1.00 0.00 O ATOM 439 CB ALA A 29 43.202 12.345 4.160 1.00 0.00 C ATOM 0 H ALA A 29 41.262 11.037 4.968 1.00 0.00 H new ATOM 0 HA ALA A 29 41.580 13.076 2.986 1.00 0.00 H new ATOM 0 HB1 ALA A 29 43.962 12.844 3.558 1.00 0.00 H new ATOM 0 HB2 ALA A 29 42.946 12.972 5.014 1.00 0.00 H new ATOM 0 HB3 ALA A 29 43.589 11.390 4.514 1.00 0.00 H new ATOM 445 N ILE A 30 42.364 9.965 2.275 1.00 0.00 N ATOM 446 CA ILE A 30 42.668 9.043 1.190 1.00 0.00 C ATOM 447 C ILE A 30 41.561 9.067 0.137 1.00 0.00 C ATOM 448 O ILE A 30 41.830 9.069 -1.062 1.00 0.00 O ATOM 449 CB ILE A 30 42.838 7.592 1.711 1.00 0.00 C ATOM 450 CG1 ILE A 30 43.894 7.539 2.818 1.00 0.00 C ATOM 451 CG2 ILE A 30 43.218 6.654 0.565 1.00 0.00 C ATOM 452 CD1 ILE A 30 44.064 6.165 3.433 1.00 0.00 C ATOM 0 H ILE A 30 42.214 9.514 3.177 1.00 0.00 H new ATOM 0 HA ILE A 30 43.607 9.370 0.743 1.00 0.00 H new ATOM 0 HB ILE A 30 41.886 7.262 2.127 1.00 0.00 H new ATOM 0 HG12 ILE A 30 44.851 7.866 2.411 1.00 0.00 H new ATOM 0 HG13 ILE A 30 43.622 8.247 3.601 1.00 0.00 H new ATOM 0 HG21 ILE A 30 43.333 5.640 0.948 1.00 0.00 H new ATOM 0 HG22 ILE A 30 42.434 6.669 -0.192 1.00 0.00 H new ATOM 0 HG23 ILE A 30 44.158 6.983 0.121 1.00 0.00 H new ATOM 0 HD11 ILE A 30 44.828 6.206 4.209 1.00 0.00 H new ATOM 0 HD12 ILE A 30 43.119 5.843 3.871 1.00 0.00 H new ATOM 0 HD13 ILE A 30 44.367 5.456 2.662 1.00 0.00 H new ATOM 464 N SER A 31 40.323 9.109 0.594 1.00 0.00 N ATOM 465 CA SER A 31 39.180 9.102 -0.302 1.00 0.00 C ATOM 466 C SER A 31 39.028 10.429 -1.049 1.00 0.00 C ATOM 467 O SER A 31 38.579 10.457 -2.192 1.00 0.00 O ATOM 468 CB SER A 31 37.906 8.760 0.472 1.00 0.00 C ATOM 469 OG SER A 31 37.863 9.452 1.708 1.00 0.00 O ATOM 0 H SER A 31 40.082 9.148 1.584 1.00 0.00 H new ATOM 0 HA SER A 31 39.352 8.333 -1.055 1.00 0.00 H new ATOM 0 HB2 SER A 31 37.032 9.020 -0.125 1.00 0.00 H new ATOM 0 HB3 SER A 31 37.862 7.686 0.651 1.00 0.00 H new ATOM 0 HG SER A 31 38.411 8.978 2.368 1.00 0.00 H new ATOM 475 N LYS A 32 39.410 11.515 -0.411 1.00 0.00 N ATOM 476 CA LYS A 32 39.296 12.827 -1.027 1.00 0.00 C ATOM 477 C LYS A 32 40.451 13.075 -2.004 1.00 0.00 C ATOM 478 O LYS A 32 40.234 13.483 -3.149 1.00 0.00 O ATOM 479 CB LYS A 32 39.249 13.922 0.066 1.00 0.00 C ATOM 480 CG LYS A 32 38.865 15.327 -0.426 1.00 0.00 C ATOM 481 CD LYS A 32 40.025 16.037 -1.117 1.00 0.00 C ATOM 482 CE LYS A 32 39.612 17.403 -1.646 1.00 0.00 C ATOM 483 NZ LYS A 32 39.241 18.342 -0.555 1.00 0.00 N ATOM 0 H LYS A 32 39.801 11.519 0.531 1.00 0.00 H new ATOM 0 HA LYS A 32 38.368 12.865 -1.597 1.00 0.00 H new ATOM 0 HB2 LYS A 32 38.537 13.616 0.832 1.00 0.00 H new ATOM 0 HB3 LYS A 32 40.227 13.977 0.544 1.00 0.00 H new ATOM 0 HG2 LYS A 32 38.026 15.250 -1.117 1.00 0.00 H new ATOM 0 HG3 LYS A 32 38.528 15.926 0.420 1.00 0.00 H new ATOM 0 HD2 LYS A 32 40.851 16.153 -0.415 1.00 0.00 H new ATOM 0 HD3 LYS A 32 40.390 15.423 -1.940 1.00 0.00 H new ATOM 0 HE2 LYS A 32 40.431 17.829 -2.226 1.00 0.00 H new ATOM 0 HE3 LYS A 32 38.767 17.287 -2.325 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 39.099 19.294 -0.950 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 38.362 18.019 -0.103 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 40.003 18.371 0.152 1.00 0.00 H new ATOM 497 N ARG A 33 41.669 12.809 -1.554 1.00 0.00 N ATOM 498 CA ARG A 33 42.859 13.097 -2.351 1.00 0.00 C ATOM 499 C ARG A 33 43.155 12.011 -3.383 1.00 0.00 C ATOM 500 O ARG A 33 43.377 12.305 -4.557 1.00 0.00 O ATOM 501 CB ARG A 33 44.072 13.295 -1.441 1.00 0.00 C ATOM 502 CG ARG A 33 43.872 14.367 -0.384 1.00 0.00 C ATOM 503 CD ARG A 33 45.120 14.562 0.455 1.00 0.00 C ATOM 504 NE ARG A 33 44.898 15.515 1.540 1.00 0.00 N ATOM 505 CZ ARG A 33 45.766 16.460 1.908 1.00 0.00 C ATOM 506 NH1 ARG A 33 46.922 16.596 1.270 1.00 0.00 N ATOM 507 NH2 ARG A 33 45.472 17.273 2.915 1.00 0.00 N ATOM 0 H ARG A 33 41.862 12.394 -0.642 1.00 0.00 H new ATOM 0 HA ARG A 33 42.655 14.017 -2.900 1.00 0.00 H new ATOM 0 HB2 ARG A 33 44.304 12.351 -0.949 1.00 0.00 H new ATOM 0 HB3 ARG A 33 44.935 13.557 -2.053 1.00 0.00 H new ATOM 0 HG2 ARG A 33 43.605 15.308 -0.865 1.00 0.00 H new ATOM 0 HG3 ARG A 33 43.038 14.091 0.262 1.00 0.00 H new ATOM 0 HD2 ARG A 33 45.433 13.604 0.870 1.00 0.00 H new ATOM 0 HD3 ARG A 33 45.933 14.915 -0.179 1.00 0.00 H new ATOM 0 HE ARG A 33 44.018 15.454 2.052 1.00 0.00 H new ATOM 0 HH11 ARG A 33 47.152 15.976 0.493 1.00 0.00 H new ATOM 0 HH12 ARG A 33 47.581 17.320 1.557 1.00 0.00 H new ATOM 0 HH21 ARG A 33 44.584 17.175 3.407 1.00 0.00 H new ATOM 0 HH22 ARG A 33 46.134 17.996 3.197 1.00 0.00 H new ATOM 521 N LEU A 34 43.160 10.763 -2.951 1.00 0.00 N ATOM 522 CA LEU A 34 43.500 9.654 -3.840 1.00 0.00 C ATOM 523 C LEU A 34 42.248 9.033 -4.456 1.00 0.00 C ATOM 524 O LEU A 34 42.340 8.185 -5.343 1.00 0.00 O ATOM 525 CB LEU A 34 44.309 8.592 -3.079 1.00 0.00 C ATOM 526 CG LEU A 34 44.859 7.433 -3.917 1.00 0.00 C ATOM 527 CD1 LEU A 34 45.872 7.935 -4.938 1.00 0.00 C ATOM 528 CD2 LEU A 34 45.482 6.377 -3.020 1.00 0.00 C ATOM 0 H LEU A 34 42.934 10.487 -1.995 1.00 0.00 H new ATOM 0 HA LEU A 34 44.111 10.047 -4.653 1.00 0.00 H new ATOM 0 HB2 LEU A 34 45.146 9.087 -2.587 1.00 0.00 H new ATOM 0 HB3 LEU A 34 43.677 8.177 -2.294 1.00 0.00 H new ATOM 0 HG LEU A 34 44.029 6.980 -4.459 1.00 0.00 H new ATOM 0 HD11 LEU A 34 46.248 7.094 -5.521 1.00 0.00 H new ATOM 0 HD12 LEU A 34 45.392 8.652 -5.604 1.00 0.00 H new ATOM 0 HD13 LEU A 34 46.701 8.418 -4.421 1.00 0.00 H new ATOM 0 HD21 LEU A 34 45.867 5.561 -3.632 1.00 0.00 H new ATOM 0 HD22 LEU A 34 46.298 6.820 -2.449 1.00 0.00 H new ATOM 0 HD23 LEU A 34 44.728 5.991 -2.334 1.00 0.00 H new ATOM 540 N LYS A 35 41.077 9.455 -3.964 1.00 0.00 N ATOM 541 CA LYS A 35 39.765 8.964 -4.446 1.00 0.00 C ATOM 542 C LYS A 35 39.506 7.519 -3.994 1.00 0.00 C ATOM 543 O LYS A 35 38.414 6.992 -4.193 1.00 0.00 O ATOM 544 CB LYS A 35 39.641 9.081 -5.982 1.00 0.00 C ATOM 545 CG LYS A 35 39.975 10.466 -6.540 1.00 0.00 C ATOM 546 CD LYS A 35 39.093 11.550 -5.941 1.00 0.00 C ATOM 547 CE LYS A 35 39.444 12.918 -6.506 1.00 0.00 C ATOM 548 NZ LYS A 35 38.594 13.989 -5.931 1.00 0.00 N ATOM 0 H LYS A 35 41.004 10.148 -3.219 1.00 0.00 H new ATOM 0 HA LYS A 35 39.003 9.602 -3.998 1.00 0.00 H new ATOM 0 HB2 LYS A 35 40.302 8.348 -6.444 1.00 0.00 H new ATOM 0 HB3 LYS A 35 38.623 8.821 -6.273 1.00 0.00 H new ATOM 0 HG2 LYS A 35 41.021 10.696 -6.336 1.00 0.00 H new ATOM 0 HG3 LYS A 35 39.855 10.459 -7.623 1.00 0.00 H new ATOM 0 HD2 LYS A 35 38.046 11.326 -6.147 1.00 0.00 H new ATOM 0 HD3 LYS A 35 39.210 11.560 -4.857 1.00 0.00 H new ATOM 0 HE2 LYS A 35 40.492 13.137 -6.301 1.00 0.00 H new ATOM 0 HE3 LYS A 35 39.327 12.904 -7.590 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 38.732 14.868 -6.469 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 37.595 13.705 -5.982 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 38.858 14.146 -4.938 1.00 0.00 H new ATOM 562 N VAL A 36 40.529 6.917 -3.364 1.00 0.00 N ATOM 563 CA VAL A 36 40.516 5.532 -2.849 1.00 0.00 C ATOM 564 C VAL A 36 39.861 4.508 -3.810 1.00 0.00 C ATOM 565 O VAL A 36 38.639 4.357 -3.856 1.00 0.00 O ATOM 566 CB VAL A 36 39.918 5.419 -1.395 1.00 0.00 C ATOM 567 CG1 VAL A 36 38.435 5.762 -1.337 1.00 0.00 C ATOM 568 CG2 VAL A 36 40.174 4.038 -0.813 1.00 0.00 C ATOM 0 H VAL A 36 41.415 7.392 -3.193 1.00 0.00 H new ATOM 0 HA VAL A 36 41.570 5.260 -2.788 1.00 0.00 H new ATOM 0 HB VAL A 36 40.435 6.161 -0.786 1.00 0.00 H new ATOM 0 HG11 VAL A 36 38.079 5.666 -0.311 1.00 0.00 H new ATOM 0 HG12 VAL A 36 38.285 6.786 -1.679 1.00 0.00 H new ATOM 0 HG13 VAL A 36 37.878 5.079 -1.979 1.00 0.00 H new ATOM 0 HG21 VAL A 36 39.753 3.982 0.191 1.00 0.00 H new ATOM 0 HG22 VAL A 36 39.705 3.284 -1.445 1.00 0.00 H new ATOM 0 HG23 VAL A 36 41.248 3.856 -0.767 1.00 0.00 H new ATOM 578 N PRO A 37 40.686 3.806 -4.612 1.00 0.00 N ATOM 579 CA PRO A 37 40.202 2.756 -5.516 1.00 0.00 C ATOM 580 C PRO A 37 39.594 1.601 -4.723 1.00 0.00 C ATOM 581 O PRO A 37 40.294 0.687 -4.308 1.00 0.00 O ATOM 582 CB PRO A 37 41.470 2.299 -6.259 1.00 0.00 C ATOM 583 CG PRO A 37 42.457 3.398 -6.052 1.00 0.00 C ATOM 584 CD PRO A 37 42.141 3.986 -4.710 1.00 0.00 C ATOM 0 HA PRO A 37 39.421 3.105 -6.191 1.00 0.00 H new ATOM 0 HB2 PRO A 37 41.842 1.355 -5.861 1.00 0.00 H new ATOM 0 HB3 PRO A 37 41.271 2.142 -7.319 1.00 0.00 H new ATOM 0 HG2 PRO A 37 43.478 3.017 -6.081 1.00 0.00 H new ATOM 0 HG3 PRO A 37 42.375 4.150 -6.837 1.00 0.00 H new ATOM 0 HD2 PRO A 37 42.668 3.469 -3.908 1.00 0.00 H new ATOM 0 HD3 PRO A 37 42.424 5.037 -4.652 1.00 0.00 H new ATOM 592 N ARG A 38 38.287 1.668 -4.519 1.00 0.00 N ATOM 593 CA ARG A 38 37.555 0.728 -3.666 1.00 0.00 C ATOM 594 C ARG A 38 37.842 -0.742 -3.993 1.00 0.00 C ATOM 595 O ARG A 38 38.204 -1.516 -3.110 1.00 0.00 O ATOM 596 CB ARG A 38 36.055 1.011 -3.753 1.00 0.00 C ATOM 597 CG ARG A 38 35.213 0.218 -2.769 1.00 0.00 C ATOM 598 CD ARG A 38 33.753 0.637 -2.828 1.00 0.00 C ATOM 599 NE ARG A 38 33.578 2.062 -2.522 1.00 0.00 N ATOM 600 CZ ARG A 38 32.435 2.610 -2.099 1.00 0.00 C ATOM 601 NH1 ARG A 38 31.363 1.851 -1.895 1.00 0.00 N ATOM 602 NH2 ARG A 38 32.372 3.917 -1.872 1.00 0.00 N ATOM 0 H ARG A 38 37.694 2.381 -4.943 1.00 0.00 H new ATOM 0 HA ARG A 38 37.907 0.886 -2.647 1.00 0.00 H new ATOM 0 HB2 ARG A 38 35.887 2.074 -3.583 1.00 0.00 H new ATOM 0 HB3 ARG A 38 35.714 0.792 -4.765 1.00 0.00 H new ATOM 0 HG2 ARG A 38 35.297 -0.846 -2.990 1.00 0.00 H new ATOM 0 HG3 ARG A 38 35.595 0.365 -1.759 1.00 0.00 H new ATOM 0 HD2 ARG A 38 33.355 0.428 -3.821 1.00 0.00 H new ATOM 0 HD3 ARG A 38 33.176 0.041 -2.121 1.00 0.00 H new ATOM 0 HE ARG A 38 34.384 2.676 -2.640 1.00 0.00 H new ATOM 0 HH11 ARG A 38 31.411 0.846 -2.061 1.00 0.00 H new ATOM 0 HH12 ARG A 38 30.493 2.274 -1.572 1.00 0.00 H new ATOM 0 HH21 ARG A 38 33.195 4.501 -2.021 1.00 0.00 H new ATOM 0 HH22 ARG A 38 31.500 4.337 -1.549 1.00 0.00 H new ATOM 616 N SER A 39 37.701 -1.110 -5.251 1.00 0.00 N ATOM 617 CA SER A 39 37.889 -2.497 -5.667 1.00 0.00 C ATOM 618 C SER A 39 39.337 -2.966 -5.442 1.00 0.00 C ATOM 619 O SER A 39 39.581 -4.087 -4.975 1.00 0.00 O ATOM 620 CB SER A 39 37.507 -2.648 -7.136 1.00 0.00 C ATOM 621 OG SER A 39 36.239 -2.051 -7.394 1.00 0.00 O ATOM 0 H SER A 39 37.457 -0.472 -6.008 1.00 0.00 H new ATOM 0 HA SER A 39 37.242 -3.125 -5.055 1.00 0.00 H new ATOM 0 HB2 SER A 39 38.267 -2.183 -7.764 1.00 0.00 H new ATOM 0 HB3 SER A 39 37.477 -3.705 -7.402 1.00 0.00 H new ATOM 0 HG SER A 39 36.014 -2.158 -8.342 1.00 0.00 H new ATOM 627 N SER A 40 40.281 -2.104 -5.752 1.00 0.00 N ATOM 628 CA SER A 40 41.684 -2.435 -5.623 1.00 0.00 C ATOM 629 C SER A 40 42.128 -2.439 -4.157 1.00 0.00 C ATOM 630 O SER A 40 42.875 -3.324 -3.732 1.00 0.00 O ATOM 631 CB SER A 40 42.514 -1.461 -6.451 1.00 0.00 C ATOM 632 OG SER A 40 42.045 -1.437 -7.796 1.00 0.00 O ATOM 0 H SER A 40 40.100 -1.162 -6.098 1.00 0.00 H new ATOM 0 HA SER A 40 41.842 -3.445 -6.002 1.00 0.00 H new ATOM 0 HB2 SER A 40 42.454 -0.462 -6.019 1.00 0.00 H new ATOM 0 HB3 SER A 40 43.563 -1.755 -6.429 1.00 0.00 H new ATOM 0 HG SER A 40 42.584 -0.807 -8.319 1.00 0.00 H new ATOM 638 N VAL A 41 41.648 -1.469 -3.388 1.00 0.00 N ATOM 639 CA VAL A 41 41.984 -1.370 -1.972 1.00 0.00 C ATOM 640 C VAL A 41 41.401 -2.544 -1.190 1.00 0.00 C ATOM 641 O VAL A 41 42.038 -3.064 -0.276 1.00 0.00 O ATOM 642 CB VAL A 41 41.500 -0.027 -1.357 1.00 0.00 C ATOM 643 CG1 VAL A 41 41.678 -0.020 0.154 1.00 0.00 C ATOM 644 CG2 VAL A 41 42.256 1.139 -1.974 1.00 0.00 C ATOM 0 H VAL A 41 41.022 -0.737 -3.723 1.00 0.00 H new ATOM 0 HA VAL A 41 43.071 -1.402 -1.898 1.00 0.00 H new ATOM 0 HB VAL A 41 40.438 0.079 -1.577 1.00 0.00 H new ATOM 0 HG11 VAL A 41 41.331 0.932 0.557 1.00 0.00 H new ATOM 0 HG12 VAL A 41 41.099 -0.832 0.592 1.00 0.00 H new ATOM 0 HG13 VAL A 41 42.732 -0.154 0.397 1.00 0.00 H new ATOM 0 HG21 VAL A 41 41.907 2.073 -1.534 1.00 0.00 H new ATOM 0 HG22 VAL A 41 43.323 1.024 -1.781 1.00 0.00 H new ATOM 0 HG23 VAL A 41 42.081 1.157 -3.050 1.00 0.00 H new ATOM 654 N GLN A 42 40.199 -2.973 -1.566 1.00 0.00 N ATOM 655 CA GLN A 42 39.550 -4.109 -0.912 1.00 0.00 C ATOM 656 C GLN A 42 40.431 -5.352 -1.058 1.00 0.00 C ATOM 657 O GLN A 42 40.578 -6.139 -0.128 1.00 0.00 O ATOM 658 CB GLN A 42 38.157 -4.351 -1.530 1.00 0.00 C ATOM 659 CG GLN A 42 37.155 -5.049 -0.603 1.00 0.00 C ATOM 660 CD GLN A 42 37.425 -6.535 -0.394 1.00 0.00 C ATOM 661 OE1 GLN A 42 37.157 -7.077 0.680 1.00 0.00 O ATOM 662 NE2 GLN A 42 37.912 -7.207 -1.417 1.00 0.00 N ATOM 0 H GLN A 42 39.654 -2.553 -2.319 1.00 0.00 H new ATOM 0 HA GLN A 42 39.419 -3.893 0.148 1.00 0.00 H new ATOM 0 HB2 GLN A 42 37.740 -3.392 -1.837 1.00 0.00 H new ATOM 0 HB3 GLN A 42 38.275 -4.951 -2.432 1.00 0.00 H new ATOM 0 HG2 GLN A 42 37.165 -4.550 0.366 1.00 0.00 H new ATOM 0 HG3 GLN A 42 36.153 -4.928 -1.013 1.00 0.00 H new ATOM 0 HE21 GLN A 42 38.122 -6.724 -2.291 1.00 0.00 H new ATOM 0 HE22 GLN A 42 38.079 -8.210 -1.335 1.00 0.00 H new ATOM 671 N THR A 43 41.036 -5.500 -2.223 1.00 0.00 N ATOM 672 CA THR A 43 41.922 -6.617 -2.483 1.00 0.00 C ATOM 673 C THR A 43 43.205 -6.494 -1.640 1.00 0.00 C ATOM 674 O THR A 43 43.791 -7.497 -1.224 1.00 0.00 O ATOM 675 CB THR A 43 42.283 -6.692 -3.984 1.00 0.00 C ATOM 676 OG1 THR A 43 41.077 -6.667 -4.771 1.00 0.00 O ATOM 677 CG2 THR A 43 43.056 -7.967 -4.293 1.00 0.00 C ATOM 0 H THR A 43 40.928 -4.856 -3.007 1.00 0.00 H new ATOM 0 HA THR A 43 41.402 -7.533 -2.204 1.00 0.00 H new ATOM 0 HB THR A 43 42.909 -5.834 -4.231 1.00 0.00 H new ATOM 0 HG1 THR A 43 40.700 -5.762 -4.763 1.00 0.00 H new ATOM 0 HG21 THR A 43 43.299 -7.997 -5.355 1.00 0.00 H new ATOM 0 HG22 THR A 43 43.977 -7.985 -3.710 1.00 0.00 H new ATOM 0 HG23 THR A 43 42.447 -8.833 -4.035 1.00 0.00 H new ATOM 685 N ILE A 44 43.615 -5.255 -1.375 1.00 0.00 N ATOM 686 CA ILE A 44 44.805 -4.987 -0.577 1.00 0.00 C ATOM 687 C ILE A 44 44.544 -5.269 0.899 1.00 0.00 C ATOM 688 O ILE A 44 45.320 -5.973 1.550 1.00 0.00 O ATOM 689 CB ILE A 44 45.290 -3.519 -0.743 1.00 0.00 C ATOM 690 CG1 ILE A 44 45.681 -3.238 -2.200 1.00 0.00 C ATOM 691 CG2 ILE A 44 46.462 -3.219 0.190 1.00 0.00 C ATOM 692 CD1 ILE A 44 46.787 -4.132 -2.727 1.00 0.00 C ATOM 0 H ILE A 44 43.135 -4.417 -1.705 1.00 0.00 H new ATOM 0 HA ILE A 44 45.587 -5.653 -0.940 1.00 0.00 H new ATOM 0 HB ILE A 44 44.463 -2.862 -0.473 1.00 0.00 H new ATOM 0 HG12 ILE A 44 44.800 -3.357 -2.831 1.00 0.00 H new ATOM 0 HG13 ILE A 44 45.997 -2.198 -2.286 1.00 0.00 H new ATOM 0 HG21 ILE A 44 46.781 -2.186 0.053 1.00 0.00 H new ATOM 0 HG22 ILE A 44 46.151 -3.369 1.224 1.00 0.00 H new ATOM 0 HG23 ILE A 44 47.291 -3.888 -0.040 1.00 0.00 H new ATOM 0 HD11 ILE A 44 47.004 -3.870 -3.762 1.00 0.00 H new ATOM 0 HD12 ILE A 44 47.684 -3.996 -2.122 1.00 0.00 H new ATOM 0 HD13 ILE A 44 46.469 -5.173 -2.675 1.00 0.00 H new ATOM 704 N VAL A 45 43.439 -4.733 1.423 1.00 0.00 N ATOM 705 CA VAL A 45 43.095 -4.927 2.829 1.00 0.00 C ATOM 706 C VAL A 45 42.894 -6.403 3.146 1.00 0.00 C ATOM 707 O VAL A 45 43.298 -6.876 4.199 1.00 0.00 O ATOM 708 CB VAL A 45 41.849 -4.098 3.265 1.00 0.00 C ATOM 709 CG1 VAL A 45 42.124 -2.611 3.138 1.00 0.00 C ATOM 710 CG2 VAL A 45 40.619 -4.477 2.466 1.00 0.00 C ATOM 0 H VAL A 45 42.773 -4.166 0.898 1.00 0.00 H new ATOM 0 HA VAL A 45 43.942 -4.556 3.407 1.00 0.00 H new ATOM 0 HB VAL A 45 41.651 -4.330 4.311 1.00 0.00 H new ATOM 0 HG11 VAL A 45 41.242 -2.050 3.447 1.00 0.00 H new ATOM 0 HG12 VAL A 45 42.967 -2.341 3.774 1.00 0.00 H new ATOM 0 HG13 VAL A 45 42.361 -2.372 2.101 1.00 0.00 H new ATOM 0 HG21 VAL A 45 39.771 -3.878 2.798 1.00 0.00 H new ATOM 0 HG22 VAL A 45 40.802 -4.292 1.407 1.00 0.00 H new ATOM 0 HG23 VAL A 45 40.398 -5.534 2.617 1.00 0.00 H new ATOM 720 N ARG A 46 42.303 -7.132 2.212 1.00 0.00 N ATOM 721 CA ARG A 46 42.087 -8.561 2.381 1.00 0.00 C ATOM 722 C ARG A 46 43.400 -9.327 2.318 1.00 0.00 C ATOM 723 O ARG A 46 43.493 -10.449 2.795 1.00 0.00 O ATOM 724 CB ARG A 46 41.134 -9.090 1.312 1.00 0.00 C ATOM 725 CG ARG A 46 39.676 -8.755 1.555 1.00 0.00 C ATOM 726 CD ARG A 46 39.140 -9.491 2.765 1.00 0.00 C ATOM 727 NE ARG A 46 37.701 -9.307 2.935 1.00 0.00 N ATOM 728 CZ ARG A 46 36.896 -10.202 3.516 1.00 0.00 C ATOM 729 NH1 ARG A 46 37.396 -11.332 4.012 1.00 0.00 N ATOM 730 NH2 ARG A 46 35.593 -9.962 3.610 1.00 0.00 N ATOM 0 H ARG A 46 41.963 -6.756 1.327 1.00 0.00 H new ATOM 0 HA ARG A 46 41.643 -8.713 3.365 1.00 0.00 H new ATOM 0 HB2 ARG A 46 41.431 -8.685 0.345 1.00 0.00 H new ATOM 0 HB3 ARG A 46 41.240 -10.173 1.251 1.00 0.00 H new ATOM 0 HG2 ARG A 46 39.566 -7.680 1.702 1.00 0.00 H new ATOM 0 HG3 ARG A 46 39.088 -9.018 0.676 1.00 0.00 H new ATOM 0 HD2 ARG A 46 39.359 -10.554 2.667 1.00 0.00 H new ATOM 0 HD3 ARG A 46 39.657 -9.141 3.659 1.00 0.00 H new ATOM 0 HE ARG A 46 37.285 -8.442 2.589 1.00 0.00 H new ATOM 0 HH11 ARG A 46 38.397 -11.517 3.949 1.00 0.00 H new ATOM 0 HH12 ARG A 46 36.778 -12.012 4.455 1.00 0.00 H new ATOM 0 HH21 ARG A 46 35.206 -9.094 3.239 1.00 0.00 H new ATOM 0 HH22 ARG A 46 34.979 -10.645 4.053 1.00 0.00 H new ATOM 744 N LYS A 47 44.416 -8.709 1.744 1.00 0.00 N ATOM 745 CA LYS A 47 45.688 -9.370 1.572 1.00 0.00 C ATOM 746 C LYS A 47 46.607 -9.165 2.773 1.00 0.00 C ATOM 747 O LYS A 47 47.066 -10.134 3.373 1.00 0.00 O ATOM 748 CB LYS A 47 46.374 -8.904 0.293 1.00 0.00 C ATOM 749 CG LYS A 47 47.564 -9.760 -0.096 1.00 0.00 C ATOM 750 CD LYS A 47 48.135 -9.347 -1.438 1.00 0.00 C ATOM 751 CE LYS A 47 49.170 -10.347 -1.924 1.00 0.00 C ATOM 752 NZ LYS A 47 48.583 -11.698 -2.122 1.00 0.00 N ATOM 0 H LYS A 47 44.381 -7.753 1.391 1.00 0.00 H new ATOM 0 HA LYS A 47 45.484 -10.438 1.492 1.00 0.00 H new ATOM 0 HB2 LYS A 47 45.650 -8.909 -0.522 1.00 0.00 H new ATOM 0 HB3 LYS A 47 46.703 -7.873 0.421 1.00 0.00 H new ATOM 0 HG2 LYS A 47 48.336 -9.679 0.669 1.00 0.00 H new ATOM 0 HG3 LYS A 47 47.262 -10.807 -0.135 1.00 0.00 H new ATOM 0 HD2 LYS A 47 47.331 -9.267 -2.170 1.00 0.00 H new ATOM 0 HD3 LYS A 47 48.590 -8.360 -1.355 1.00 0.00 H new ATOM 0 HE2 LYS A 47 49.601 -9.997 -2.862 1.00 0.00 H new ATOM 0 HE3 LYS A 47 49.984 -10.407 -1.202 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 49.177 -12.241 -2.781 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 48.537 -12.194 -1.209 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 47.625 -11.606 -2.515 1.00 0.00 H new ATOM 766 N TYR A 48 46.866 -7.908 3.140 1.00 0.00 N ATOM 767 CA TYR A 48 47.802 -7.641 4.233 1.00 0.00 C ATOM 768 C TYR A 48 47.253 -8.101 5.579 1.00 0.00 C ATOM 769 O TYR A 48 48.015 -8.414 6.488 1.00 0.00 O ATOM 770 CB TYR A 48 48.264 -6.163 4.277 1.00 0.00 C ATOM 771 CG TYR A 48 47.265 -5.160 4.835 1.00 0.00 C ATOM 772 CD1 TYR A 48 47.139 -4.963 6.208 1.00 0.00 C ATOM 773 CD2 TYR A 48 46.483 -4.386 3.994 1.00 0.00 C ATOM 774 CE1 TYR A 48 46.261 -4.029 6.719 1.00 0.00 C ATOM 775 CE2 TYR A 48 45.599 -3.451 4.498 1.00 0.00 C ATOM 776 CZ TYR A 48 45.493 -3.278 5.860 1.00 0.00 C ATOM 777 OH TYR A 48 44.622 -2.339 6.367 1.00 0.00 O ATOM 0 H TYR A 48 46.454 -7.080 2.710 1.00 0.00 H new ATOM 0 HA TYR A 48 48.691 -8.237 4.025 1.00 0.00 H new ATOM 0 HB2 TYR A 48 49.174 -6.107 4.874 1.00 0.00 H new ATOM 0 HB3 TYR A 48 48.527 -5.857 3.265 1.00 0.00 H new ATOM 0 HD1 TYR A 48 47.740 -5.552 6.885 1.00 0.00 H new ATOM 0 HD2 TYR A 48 46.566 -4.515 2.925 1.00 0.00 H new ATOM 0 HE1 TYR A 48 46.177 -3.889 7.787 1.00 0.00 H new ATOM 0 HE2 TYR A 48 44.994 -2.859 3.827 1.00 0.00 H new ATOM 0 HH TYR A 48 44.155 -1.894 5.629 1.00 0.00 H new ATOM 787 N LYS A 49 45.937 -8.152 5.703 1.00 0.00 N ATOM 788 CA LYS A 49 45.326 -8.633 6.929 1.00 0.00 C ATOM 789 C LYS A 49 45.404 -10.148 6.992 1.00 0.00 C ATOM 790 O LYS A 49 45.677 -10.721 8.042 1.00 0.00 O ATOM 791 CB LYS A 49 43.874 -8.176 7.034 1.00 0.00 C ATOM 792 CG LYS A 49 43.714 -6.679 7.242 1.00 0.00 C ATOM 793 CD LYS A 49 42.249 -6.275 7.300 1.00 0.00 C ATOM 794 CE LYS A 49 41.514 -6.998 8.418 1.00 0.00 C ATOM 795 NZ LYS A 49 40.140 -6.480 8.605 1.00 0.00 N ATOM 0 H LYS A 49 45.278 -7.869 4.978 1.00 0.00 H new ATOM 0 HA LYS A 49 45.876 -8.212 7.771 1.00 0.00 H new ATOM 0 HB2 LYS A 49 43.346 -8.465 6.126 1.00 0.00 H new ATOM 0 HB3 LYS A 49 43.397 -8.701 7.861 1.00 0.00 H new ATOM 0 HG2 LYS A 49 44.210 -6.385 8.167 1.00 0.00 H new ATOM 0 HG3 LYS A 49 44.208 -6.144 6.431 1.00 0.00 H new ATOM 0 HD2 LYS A 49 42.173 -5.198 7.451 1.00 0.00 H new ATOM 0 HD3 LYS A 49 41.771 -6.498 6.346 1.00 0.00 H new ATOM 0 HE2 LYS A 49 41.472 -8.064 8.194 1.00 0.00 H new ATOM 0 HE3 LYS A 49 42.072 -6.889 9.348 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 39.675 -7.000 9.376 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 40.180 -5.469 8.844 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 39.599 -6.607 7.726 1.00 0.00 H new ATOM 809 N HIS A 50 45.190 -10.787 5.855 1.00 0.00 N ATOM 810 CA HIS A 50 45.235 -12.240 5.770 1.00 0.00 C ATOM 811 C HIS A 50 46.672 -12.742 5.913 1.00 0.00 C ATOM 812 O HIS A 50 46.927 -13.750 6.564 1.00 0.00 O ATOM 813 CB HIS A 50 44.635 -12.701 4.441 1.00 0.00 C ATOM 814 CG HIS A 50 44.533 -14.184 4.285 1.00 0.00 C ATOM 815 ND1 HIS A 50 45.142 -14.872 3.260 1.00 0.00 N ATOM 816 CD2 HIS A 50 43.867 -15.110 5.014 1.00 0.00 C ATOM 817 CE1 HIS A 50 44.858 -16.151 3.359 1.00 0.00 C ATOM 818 NE2 HIS A 50 44.085 -16.328 4.416 1.00 0.00 N ATOM 0 H HIS A 50 44.982 -10.321 4.972 1.00 0.00 H new ATOM 0 HA HIS A 50 44.647 -12.659 6.586 1.00 0.00 H new ATOM 0 HB2 HIS A 50 43.640 -12.269 4.337 1.00 0.00 H new ATOM 0 HB3 HIS A 50 45.241 -12.304 3.627 1.00 0.00 H new ATOM 0 HD2 HIS A 50 43.276 -14.926 5.899 1.00 0.00 H new ATOM 0 HE1 HIS A 50 45.199 -16.927 2.689 1.00 0.00 H new ATOM 0 HE2 HIS A 50 43.712 -17.222 4.736 1.00 0.00 H new ATOM 826 N HIS A 51 47.600 -12.025 5.309 1.00 0.00 N ATOM 827 CA HIS A 51 49.008 -12.383 5.380 1.00 0.00 C ATOM 828 C HIS A 51 49.601 -11.977 6.729 1.00 0.00 C ATOM 829 O HIS A 51 50.411 -12.700 7.302 1.00 0.00 O ATOM 830 CB HIS A 51 49.786 -11.717 4.231 1.00 0.00 C ATOM 831 CG HIS A 51 51.259 -12.015 4.230 1.00 0.00 C ATOM 832 ND1 HIS A 51 52.225 -11.037 4.322 1.00 0.00 N ATOM 833 CD2 HIS A 51 51.927 -13.189 4.138 1.00 0.00 C ATOM 834 CE1 HIS A 51 53.419 -11.592 4.288 1.00 0.00 C ATOM 835 NE2 HIS A 51 53.269 -12.900 4.176 1.00 0.00 N ATOM 0 H HIS A 51 47.405 -11.187 4.761 1.00 0.00 H new ATOM 0 HA HIS A 51 49.093 -13.465 5.280 1.00 0.00 H new ATOM 0 HB2 HIS A 51 49.360 -12.043 3.282 1.00 0.00 H new ATOM 0 HB3 HIS A 51 49.645 -10.638 4.290 1.00 0.00 H new ATOM 0 HD2 HIS A 51 51.486 -14.171 4.051 1.00 0.00 H new ATOM 0 HE1 HIS A 51 54.361 -11.067 4.342 1.00 0.00 H new ATOM 0 HE2 HIS A 51 54.025 -13.583 4.126 1.00 0.00 H new ATOM 843 N GLY A 52 49.170 -10.833 7.237 1.00 0.00 N ATOM 844 CA GLY A 52 49.693 -10.316 8.489 1.00 0.00 C ATOM 845 C GLY A 52 49.237 -11.096 9.709 1.00 0.00 C ATOM 846 O GLY A 52 49.821 -10.966 10.784 1.00 0.00 O ATOM 0 H GLY A 52 48.459 -10.246 6.801 1.00 0.00 H new ATOM 0 HA2 GLY A 52 50.782 -10.325 8.449 1.00 0.00 H new ATOM 0 HA3 GLY A 52 49.387 -9.276 8.598 1.00 0.00 H new