USER MOD reduce.3.24.130724 H: found=0, std=0, add=287, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 280 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 45 GLN : amide:sc= 0.674 K(o=2.7,f=-2.9) USER MOD Set 1.2: A 47 LYS NZ :NH3+ -145:sc= 2.01 (180deg=0.867) USER MOD Set 2.1: A 36 CYS SG : rot 165:sc= 0.531 USER MOD Set 2.2: A 38 LYS NZ :NH3+ -131:sc= 0.82 (180deg=-0.614) USER MOD Set 2.3: A 39 CYS SG : rot -46:sc= -0.649 USER MOD Set 2.4: A 44 HIS : no HE2:sc= -1.8 K(o=0.36,f=-0.32) USER MOD Set 2.5: A 49 CYS SG : rot 87:sc= 1.46 USER MOD Set 3.1: A 24 THR OG1 : rot 180:sc= 0.588 USER MOD Set 3.2: A 27 ASN : amide:sc= 0.591 K(o=1.2,f=0.036) USER MOD Set 4.1: A 15 CYS SG : rot 164:sc= -0.198 USER MOD Set 4.2: A 18 CYS SG : rot -53:sc= 0.522 USER MOD Set 4.3: A 23 HIS : no HE2:sc= -2.55 K(o=-1.6,f=-2.7) USER MOD Set 4.4: A 28 CYS SG : rot 106:sc= 0.664 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 ASN : amide:sc= 0.838 K(o=0.84,f=-2.1) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 LYS NZ :NH3+ -126:sc= 0.0454 (180deg=0) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 LYS NZ :NH3+ -173:sc= 1.24 (180deg=1.17) USER MOD Single : A 46 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 172 N VAL A 13 7.554 21.867 12.164 1.00 0.00 N ATOM 173 CA VAL A 13 8.081 23.215 12.369 1.00 4.00 C ATOM 174 C VAL A 13 9.423 23.348 11.670 1.00 0.00 C ATOM 175 O VAL A 13 9.989 22.359 11.212 1.00 0.00 O ATOM 176 CB VAL A 13 8.265 23.498 13.875 1.00 0.00 C ATOM 177 CG1 VAL A 13 9.374 22.678 14.547 1.00 0.00 C ATOM 178 CG2 VAL A 13 8.610 24.943 14.224 1.00 0.00 C ATOM 0 HA VAL A 13 7.373 23.933 11.955 1.00 4.00 H new ATOM 0 HB VAL A 13 7.276 23.225 14.243 1.00 0.00 H new ATOM 0 HG11 VAL A 13 9.432 22.942 15.603 1.00 0.00 H new ATOM 0 HG12 VAL A 13 9.151 21.616 14.450 1.00 0.00 H new ATOM 0 HG13 VAL A 13 10.328 22.893 14.066 1.00 0.00 H new ATOM 0 HG21 VAL A 13 8.719 25.040 15.304 1.00 0.00 H new ATOM 0 HG22 VAL A 13 9.545 25.221 13.739 1.00 0.00 H new ATOM 0 HG23 VAL A 13 7.812 25.601 13.879 1.00 0.00 H new ATOM 188 N LYS A 14 9.904 24.591 11.605 1.00 0.00 N ATOM 189 CA LYS A 14 11.232 24.942 11.129 1.00 4.00 C ATOM 190 C LYS A 14 11.861 25.709 12.281 1.00 0.00 C ATOM 191 O LYS A 14 11.196 26.483 12.964 1.00 0.00 O ATOM 192 CB LYS A 14 11.306 25.754 9.819 1.00 0.00 C ATOM 193 CG LYS A 14 11.155 27.262 10.059 1.00 0.00 C ATOM 194 CD LYS A 14 10.856 28.092 8.812 1.00 0.00 C ATOM 195 CE LYS A 14 10.581 29.526 9.277 1.00 0.00 C ATOM 196 NZ LYS A 14 10.313 30.426 8.142 1.00 0.00 N ATOM 0 H LYS A 14 9.358 25.403 11.893 1.00 0.00 H new ATOM 0 HA LYS A 14 11.756 24.026 10.855 1.00 4.00 H new ATOM 0 HB2 LYS A 14 12.259 25.560 9.328 1.00 0.00 H new ATOM 0 HB3 LYS A 14 10.523 25.416 9.140 1.00 0.00 H new ATOM 0 HG2 LYS A 14 10.355 27.420 10.782 1.00 0.00 H new ATOM 0 HG3 LYS A 14 12.073 27.635 10.513 1.00 0.00 H new ATOM 0 HD2 LYS A 14 11.699 28.066 8.122 1.00 0.00 H new ATOM 0 HD3 LYS A 14 9.995 27.689 8.279 1.00 0.00 H new ATOM 0 HE2 LYS A 14 9.727 29.531 9.955 1.00 0.00 H new ATOM 0 HE3 LYS A 14 11.438 29.896 9.840 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 10.132 31.387 8.496 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 11.137 30.441 7.508 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 9.480 30.087 7.619 1.00 0.00 H new ATOM 210 N CYS A 15 13.152 25.504 12.487 1.00 0.00 N ATOM 211 CA CYS A 15 13.885 26.179 13.530 1.00 4.00 C ATOM 212 C CYS A 15 14.005 27.672 13.229 1.00 0.00 C ATOM 213 O CYS A 15 14.005 28.087 12.074 1.00 0.00 O ATOM 214 CB CYS A 15 15.214 25.455 13.659 1.00 0.00 C ATOM 215 SG CYS A 15 16.519 26.249 14.577 1.00 0.00 S ATOM 0 H CYS A 15 13.717 24.862 11.931 1.00 0.00 H new ATOM 0 HA CYS A 15 13.372 26.141 14.491 1.00 4.00 H new ATOM 0 HB2 CYS A 15 15.022 24.487 14.122 1.00 0.00 H new ATOM 0 HB3 CYS A 15 15.586 25.259 12.653 1.00 0.00 H new ATOM 0 HG CYS A 15 17.436 25.376 14.871 1.00 0.00 H new ATOM 220 N PHE A 16 14.062 28.484 14.286 1.00 0.00 N ATOM 221 CA PHE A 16 14.136 29.938 14.193 1.00 4.00 C ATOM 222 C PHE A 16 15.564 30.384 14.501 1.00 0.00 C ATOM 223 O PHE A 16 15.782 31.412 15.138 1.00 0.00 O ATOM 224 CB PHE A 16 13.088 30.559 15.127 1.00 0.00 C ATOM 225 CG PHE A 16 11.687 30.039 14.856 1.00 0.00 C ATOM 226 CD1 PHE A 16 11.251 28.839 15.448 1.00 0.00 C ATOM 227 CD2 PHE A 16 10.848 30.715 13.950 1.00 0.00 C ATOM 228 CE1 PHE A 16 10.048 28.249 15.031 1.00 0.00 C ATOM 229 CE2 PHE A 16 9.618 30.149 13.572 1.00 0.00 C ATOM 230 CZ PHE A 16 9.238 28.897 14.084 1.00 0.00 C ATOM 0 H PHE A 16 14.058 28.141 15.246 1.00 0.00 H new ATOM 0 HA PHE A 16 13.904 30.284 13.186 1.00 4.00 H new ATOM 0 HB2 PHE A 16 13.357 30.347 16.162 1.00 0.00 H new ATOM 0 HB3 PHE A 16 13.099 31.643 15.011 1.00 0.00 H new ATOM 0 HD1 PHE A 16 11.842 28.373 16.223 1.00 0.00 H new ATOM 0 HD2 PHE A 16 11.150 31.670 13.545 1.00 0.00 H new ATOM 0 HE1 PHE A 16 9.745 27.296 15.439 1.00 0.00 H new ATOM 0 HE2 PHE A 16 8.967 30.675 12.890 1.00 0.00 H new ATOM 0 HZ PHE A 16 8.322 28.432 13.749 1.00 0.00 H new ATOM 240 N ASN A 17 16.538 29.588 14.049 1.00 0.00 N ATOM 241 CA ASN A 17 17.947 29.799 14.301 1.00 4.00 C ATOM 242 C ASN A 17 18.761 29.259 13.124 1.00 0.00 C ATOM 243 O ASN A 17 19.158 30.034 12.256 1.00 0.00 O ATOM 244 CB ASN A 17 18.310 29.150 15.643 1.00 0.00 C ATOM 245 CG ASN A 17 19.715 29.497 16.113 1.00 0.00 C ATOM 246 OD1 ASN A 17 20.271 30.529 15.745 1.00 0.00 O ATOM 247 ND2 ASN A 17 20.287 28.630 16.943 1.00 0.00 N ATOM 0 H ASN A 17 16.352 28.760 13.484 1.00 0.00 H new ATOM 0 HA ASN A 17 18.183 30.860 14.380 1.00 4.00 H new ATOM 0 HB2 ASN A 17 17.592 29.467 16.399 1.00 0.00 H new ATOM 0 HB3 ASN A 17 18.221 28.067 15.552 1.00 0.00 H new ATOM 0 HD21 ASN A 17 21.225 28.809 17.301 1.00 0.00 H new ATOM 0 HD22 ASN A 17 19.788 27.785 17.222 1.00 0.00 H new ATOM 254 N CYS A 18 18.981 27.938 13.079 1.00 0.00 N ATOM 255 CA CYS A 18 19.640 27.244 11.988 1.00 4.00 C ATOM 256 C CYS A 18 18.693 27.093 10.792 1.00 0.00 C ATOM 257 O CYS A 18 19.148 27.129 9.650 1.00 0.00 O ATOM 258 CB CYS A 18 20.210 25.903 12.466 1.00 0.00 C ATOM 259 SG CYS A 18 19.097 24.469 12.439 1.00 0.00 S ATOM 0 H CYS A 18 18.692 27.312 13.830 1.00 0.00 H new ATOM 0 HA CYS A 18 20.485 27.841 11.646 1.00 4.00 H new ATOM 0 HB2 CYS A 18 21.079 25.667 11.851 1.00 0.00 H new ATOM 0 HB3 CYS A 18 20.568 26.033 13.487 1.00 0.00 H new ATOM 0 HG CYS A 18 18.008 24.753 13.090 1.00 0.00 H new ATOM 264 N GLY A 19 17.382 26.942 11.049 1.00 0.00 N ATOM 265 CA GLY A 19 16.371 26.903 9.994 1.00 4.00 C ATOM 266 C GLY A 19 16.121 25.537 9.359 1.00 0.00 C ATOM 267 O GLY A 19 15.521 25.484 8.287 1.00 0.00 O ATOM 0 H GLY A 19 17.002 26.845 11.990 1.00 0.00 H new ATOM 0 HA2 GLY A 19 15.430 27.268 10.406 1.00 4.00 H new ATOM 0 HA3 GLY A 19 16.667 27.598 9.209 1.00 4.00 H new ATOM 271 N LYS A 20 16.556 24.441 9.987 1.00 0.00 N ATOM 272 CA LYS A 20 16.238 23.101 9.523 1.00 4.00 C ATOM 273 C LYS A 20 14.764 22.868 9.818 1.00 0.00 C ATOM 274 O LYS A 20 14.128 23.665 10.502 1.00 0.00 O ATOM 275 CB LYS A 20 17.046 22.085 10.322 1.00 0.00 C ATOM 276 CG LYS A 20 18.525 22.106 9.977 1.00 0.00 C ATOM 277 CD LYS A 20 18.848 21.506 8.604 1.00 0.00 C ATOM 278 CE LYS A 20 20.366 21.403 8.415 1.00 0.00 C ATOM 279 NZ LYS A 20 20.721 20.882 7.083 1.00 0.00 N ATOM 0 H LYS A 20 17.135 24.464 10.826 1.00 0.00 H new ATOM 0 HA LYS A 20 16.463 22.996 8.462 1.00 4.00 H new ATOM 0 HB2 LYS A 20 16.923 22.286 11.386 1.00 0.00 H new ATOM 0 HB3 LYS A 20 16.649 21.087 10.138 1.00 0.00 H new ATOM 0 HG2 LYS A 20 18.881 23.136 10.006 1.00 0.00 H new ATOM 0 HG3 LYS A 20 19.075 21.557 10.742 1.00 0.00 H new ATOM 0 HD2 LYS A 20 18.395 20.518 8.515 1.00 0.00 H new ATOM 0 HD3 LYS A 20 18.418 22.126 7.818 1.00 0.00 H new ATOM 0 HE2 LYS A 20 20.816 22.386 8.552 1.00 0.00 H new ATOM 0 HE3 LYS A 20 20.784 20.752 9.183 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 21.756 20.828 6.996 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 20.313 19.933 6.961 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 20.345 21.517 6.350 1.00 0.00 H new ATOM 293 N GLU A 21 14.245 21.747 9.325 1.00 0.00 N ATOM 294 CA GLU A 21 12.877 21.323 9.610 1.00 4.00 C ATOM 295 C GLU A 21 12.881 20.213 10.654 1.00 0.00 C ATOM 296 O GLU A 21 13.840 19.452 10.766 1.00 0.00 O ATOM 297 CB GLU A 21 12.121 20.955 8.327 1.00 0.00 C ATOM 298 CG GLU A 21 11.573 22.235 7.673 1.00 0.00 C ATOM 299 CD GLU A 21 11.085 21.976 6.251 1.00 0.00 C ATOM 300 OE1 GLU A 21 11.924 22.102 5.332 1.00 0.00 O ATOM 301 OE2 GLU A 21 9.884 21.660 6.108 1.00 0.00 O ATOM 0 H GLU A 21 14.759 21.108 8.718 1.00 0.00 H new ATOM 0 HA GLU A 21 12.326 22.160 10.038 1.00 4.00 H new ATOM 0 HB2 GLU A 21 12.786 20.436 7.636 1.00 0.00 H new ATOM 0 HB3 GLU A 21 11.303 20.272 8.557 1.00 0.00 H new ATOM 0 HG2 GLU A 21 10.753 22.628 8.274 1.00 0.00 H new ATOM 0 HG3 GLU A 21 12.351 22.998 7.658 1.00 0.00 H new ATOM 308 N GLY A 22 11.799 20.161 11.435 1.00 0.00 N ATOM 309 CA GLY A 22 11.537 19.155 12.443 1.00 4.00 C ATOM 310 C GLY A 22 12.019 19.527 13.847 1.00 0.00 C ATOM 311 O GLY A 22 12.151 18.618 14.663 1.00 0.00 O ATOM 0 H GLY A 22 11.054 20.855 11.372 1.00 0.00 H new ATOM 0 HA2 GLY A 22 10.464 18.965 12.479 1.00 4.00 H new ATOM 0 HA3 GLY A 22 12.016 18.223 12.142 1.00 4.00 H new ATOM 315 N HIS A 23 12.258 20.815 14.164 1.00 0.00 N ATOM 316 CA HIS A 23 12.611 21.230 15.521 1.00 4.00 C ATOM 317 C HIS A 23 12.538 22.753 15.653 1.00 0.00 C ATOM 318 O HIS A 23 12.641 23.469 14.659 1.00 0.00 O ATOM 319 CB HIS A 23 13.987 20.701 15.976 1.00 0.00 C ATOM 320 CG HIS A 23 15.169 21.333 15.285 1.00 0.00 C ATOM 321 ND1 HIS A 23 15.849 20.767 14.231 1.00 0.00 N ATOM 322 CD2 HIS A 23 15.821 22.514 15.505 1.00 0.00 C ATOM 323 CE1 HIS A 23 16.832 21.626 13.908 1.00 0.00 C ATOM 324 NE2 HIS A 23 16.865 22.776 14.608 1.00 0.00 N ATOM 0 H HIS A 23 12.211 21.581 13.492 1.00 0.00 H new ATOM 0 HA HIS A 23 11.876 20.780 16.188 1.00 4.00 H new ATOM 0 HB2 HIS A 23 14.084 20.860 17.050 1.00 0.00 H new ATOM 0 HB3 HIS A 23 14.020 19.624 15.809 1.00 0.00 H new ATOM 0 HD1 HIS A 23 15.647 19.873 13.783 1.00 0.00 H new ATOM 0 HD2 HIS A 23 15.554 23.189 16.304 1.00 0.00 H new ATOM 0 HE1 HIS A 23 17.552 21.407 13.133 1.00 0.00 H new ATOM 332 N THR A 24 12.359 23.229 16.890 1.00 0.00 N ATOM 333 CA THR A 24 12.268 24.634 17.252 1.00 4.00 C ATOM 334 C THR A 24 13.628 25.105 17.771 1.00 0.00 C ATOM 335 O THR A 24 14.482 24.301 18.136 1.00 0.00 O ATOM 336 CB THR A 24 11.183 24.800 18.342 1.00 4.00 C ATOM 337 OG1 THR A 24 11.394 23.832 19.354 1.00 0.00 O ATOM 338 CG2 THR A 24 9.737 24.688 17.818 1.00 0.00 C ATOM 0 H THR A 24 12.271 22.612 17.697 1.00 0.00 H new ATOM 0 HA THR A 24 11.995 25.235 16.385 1.00 4.00 H new ATOM 0 HB THR A 24 11.285 25.814 18.729 1.00 4.00 H new ATOM 0 HG1 THR A 24 10.711 23.932 20.050 1.00 0.00 H new ATOM 0 HG21 THR A 24 9.039 24.816 18.646 1.00 0.00 H new ATOM 0 HG22 THR A 24 9.560 25.462 17.071 1.00 0.00 H new ATOM 0 HG23 THR A 24 9.589 23.707 17.367 1.00 0.00 H new ATOM 346 N ALA A 25 13.833 26.422 17.817 1.00 0.00 N ATOM 347 CA ALA A 25 15.109 27.018 18.188 1.00 4.00 C ATOM 348 C ALA A 25 15.565 26.629 19.605 1.00 0.00 C ATOM 349 O ALA A 25 16.767 26.557 19.857 1.00 0.00 O ATOM 350 CB ALA A 25 15.014 28.526 17.992 1.00 0.00 C ATOM 0 H ALA A 25 13.110 27.107 17.595 1.00 0.00 H new ATOM 0 HA ALA A 25 15.887 26.621 17.536 1.00 4.00 H new ATOM 0 HB1 ALA A 25 15.962 28.989 18.266 1.00 0.00 H new ATOM 0 HB2 ALA A 25 14.792 28.744 16.947 1.00 0.00 H new ATOM 0 HB3 ALA A 25 14.220 28.926 18.623 1.00 0.00 H new ATOM 356 N ARG A 26 14.631 26.353 20.527 1.00 0.00 N ATOM 357 CA ARG A 26 14.966 25.862 21.863 1.00 4.00 C ATOM 358 C ARG A 26 15.627 24.489 21.817 1.00 0.00 C ATOM 359 O ARG A 26 16.510 24.205 22.626 1.00 0.00 O ATOM 360 CB ARG A 26 13.722 25.789 22.758 1.00 0.00 C ATOM 361 CG ARG A 26 13.441 27.142 23.417 1.00 0.00 C ATOM 362 CD ARG A 26 13.818 27.114 24.906 1.00 0.00 C ATOM 363 NE ARG A 26 13.558 28.400 25.576 1.00 0.00 N ATOM 364 CZ ARG A 26 12.346 28.836 25.966 1.00 0.00 C ATOM 365 NH1 ARG A 26 11.242 28.119 25.720 1.00 0.00 N ATOM 366 NH2 ARG A 26 12.228 30.005 26.606 1.00 0.00 N ATOM 0 H ARG A 26 13.630 26.464 20.365 1.00 0.00 H new ATOM 0 HA ARG A 26 15.674 26.577 22.284 1.00 4.00 H new ATOM 0 HB2 ARG A 26 12.860 25.483 22.165 1.00 0.00 H new ATOM 0 HB3 ARG A 26 13.866 25.029 23.526 1.00 0.00 H new ATOM 0 HG2 ARG A 26 14.007 27.923 22.909 1.00 0.00 H new ATOM 0 HG3 ARG A 26 12.385 27.391 23.309 1.00 0.00 H new ATOM 0 HD2 ARG A 26 13.254 26.327 25.406 1.00 0.00 H new ATOM 0 HD3 ARG A 26 14.874 26.862 25.006 1.00 0.00 H new ATOM 0 HE ARG A 26 14.358 29.006 25.758 1.00 0.00 H new ATOM 0 HH11 ARG A 26 11.312 27.227 25.230 1.00 0.00 H new ATOM 0 HH12 ARG A 26 10.331 28.465 26.023 1.00 0.00 H new ATOM 0 HH21 ARG A 26 13.057 30.567 26.799 1.00 0.00 H new ATOM 0 HH22 ARG A 26 11.309 30.334 26.901 1.00 0.00 H new ATOM 380 N ASN A 27 15.176 23.638 20.895 1.00 0.00 N ATOM 381 CA ASN A 27 15.623 22.282 20.724 1.00 0.00 C ATOM 382 C ASN A 27 16.915 22.247 19.907 1.00 0.00 C ATOM 383 O ASN A 27 17.717 21.329 20.061 1.00 0.00 O ATOM 384 CB ASN A 27 14.487 21.551 20.012 1.00 0.00 C ATOM 385 CG ASN A 27 13.462 20.977 20.983 1.00 0.00 C ATOM 386 OD1 ASN A 27 13.695 19.939 21.598 1.00 0.00 O ATOM 387 ND2 ASN A 27 12.320 21.649 21.121 1.00 0.00 N ATOM 0 H ASN A 27 14.456 23.901 20.223 1.00 0.00 H new ATOM 0 HA ASN A 27 15.850 21.805 21.677 1.00 0.00 H new ATOM 0 HB2 ASN A 27 13.989 22.239 19.328 1.00 0.00 H new ATOM 0 HB3 ASN A 27 14.901 20.744 19.407 1.00 0.00 H new ATOM 0 HD21 ASN A 27 11.600 21.305 21.756 1.00 0.00 H new ATOM 0 HD22 ASN A 27 12.166 22.507 20.592 1.00 0.00 H new ATOM 394 N CYS A 28 17.109 23.242 19.035 1.00 0.00 N ATOM 395 CA CYS A 28 18.243 23.313 18.134 1.00 4.00 C ATOM 396 C CYS A 28 19.586 23.354 18.871 1.00 0.00 C ATOM 397 O CYS A 28 19.694 23.885 19.976 1.00 0.00 O ATOM 398 CB CYS A 28 18.093 24.534 17.238 1.00 0.00 C ATOM 399 SG CYS A 28 19.434 24.692 16.040 1.00 0.00 S ATOM 0 H CYS A 28 16.467 24.029 18.941 1.00 0.00 H new ATOM 0 HA CYS A 28 18.248 22.403 17.535 1.00 4.00 H new ATOM 0 HB2 CYS A 28 17.143 24.475 16.707 1.00 0.00 H new ATOM 0 HB3 CYS A 28 18.057 25.431 17.857 1.00 0.00 H new ATOM 0 HG CYS A 28 19.000 24.370 14.858 1.00 0.00 H new ATOM 404 N ARG A 29 20.607 22.784 18.224 1.00 0.00 N ATOM 405 CA ARG A 29 21.959 22.605 18.720 1.00 4.00 C ATOM 406 C ARG A 29 22.687 23.946 18.833 1.00 0.00 C ATOM 407 O ARG A 29 23.213 24.289 19.890 1.00 0.00 O ATOM 408 CB ARG A 29 22.708 21.669 17.768 1.00 0.00 C ATOM 409 CG ARG A 29 22.025 20.294 17.785 1.00 0.00 C ATOM 410 CD ARG A 29 22.292 19.454 16.520 1.00 0.00 C ATOM 411 NE ARG A 29 22.163 20.213 15.263 1.00 0.00 N ATOM 412 CZ ARG A 29 21.086 20.895 14.825 1.00 0.00 C ATOM 413 NH1 ARG A 29 19.899 20.798 15.439 1.00 0.00 N ATOM 414 NH2 ARG A 29 21.207 21.692 13.754 1.00 0.00 N ATOM 0 H ARG A 29 20.495 22.414 17.280 1.00 0.00 H new ATOM 0 HA ARG A 29 21.921 22.169 19.718 1.00 4.00 H new ATOM 0 HB2 ARG A 29 22.707 22.078 16.758 1.00 0.00 H new ATOM 0 HB3 ARG A 29 23.750 21.576 18.073 1.00 0.00 H new ATOM 0 HG2 ARG A 29 22.368 19.739 18.658 1.00 0.00 H new ATOM 0 HG3 ARG A 29 20.950 20.434 17.898 1.00 0.00 H new ATOM 0 HD2 ARG A 29 23.297 19.035 16.579 1.00 0.00 H new ATOM 0 HD3 ARG A 29 21.597 18.614 16.499 1.00 0.00 H new ATOM 0 HE ARG A 29 22.982 20.223 14.655 1.00 0.00 H new ATOM 0 HH11 ARG A 29 19.796 20.198 16.257 1.00 0.00 H new ATOM 0 HH12 ARG A 29 19.099 21.324 15.088 1.00 0.00 H new ATOM 0 HH21 ARG A 29 22.106 21.777 13.281 1.00 0.00 H new ATOM 0 HH22 ARG A 29 20.400 22.213 13.413 1.00 0.00 H new ATOM 428 N ALA A 30 22.725 24.677 17.712 1.00 0.00 N ATOM 429 CA ALA A 30 23.442 25.928 17.530 1.00 4.00 C ATOM 430 C ALA A 30 23.011 27.008 18.541 1.00 0.00 C ATOM 431 O ALA A 30 21.846 27.037 18.935 1.00 0.00 O ATOM 432 CB ALA A 30 23.213 26.411 16.092 1.00 0.00 C ATOM 0 H ALA A 30 22.228 24.390 16.869 1.00 0.00 H new ATOM 0 HA ALA A 30 24.502 25.750 17.709 1.00 4.00 H new ATOM 0 HB1 ALA A 30 23.744 27.350 15.935 1.00 0.00 H new ATOM 0 HB2 ALA A 30 23.586 25.662 15.393 1.00 0.00 H new ATOM 0 HB3 ALA A 30 22.147 26.564 15.925 1.00 0.00 H new ATOM 438 N PRO A 31 23.926 27.909 18.952 1.00 0.00 N ATOM 439 CA PRO A 31 23.629 29.051 19.815 1.00 4.00 C ATOM 440 C PRO A 31 22.549 29.944 19.199 1.00 0.00 C ATOM 441 O PRO A 31 22.480 30.060 17.976 1.00 0.00 O ATOM 442 CB PRO A 31 24.938 29.837 19.967 1.00 0.00 C ATOM 443 CG PRO A 31 26.026 28.841 19.574 1.00 0.00 C ATOM 444 CD PRO A 31 25.335 27.876 18.610 1.00 0.00 C ATOM 0 HA PRO A 31 23.251 28.712 20.779 1.00 4.00 H new ATOM 0 HB2 PRO A 31 24.951 30.715 19.322 1.00 0.00 H new ATOM 0 HB3 PRO A 31 25.073 30.190 20.989 1.00 0.00 H new ATOM 0 HG2 PRO A 31 26.869 29.342 19.097 1.00 0.00 H new ATOM 0 HG3 PRO A 31 26.418 28.317 20.446 1.00 0.00 H new ATOM 0 HD2 PRO A 31 25.492 28.179 17.575 1.00 0.00 H new ATOM 0 HD3 PRO A 31 25.738 26.868 18.712 1.00 0.00 H new ATOM 452 N ARG A 32 21.737 30.599 20.038 1.00 0.00 N ATOM 453 CA ARG A 32 20.597 31.395 19.600 1.00 4.00 C ATOM 454 C ARG A 32 21.007 32.848 19.338 1.00 0.00 C ATOM 455 O ARG A 32 22.088 33.290 19.729 1.00 0.00 O ATOM 456 CB ARG A 32 19.448 31.277 20.618 1.00 0.00 C ATOM 457 CG ARG A 32 18.753 29.916 20.453 1.00 0.00 C ATOM 458 CD ARG A 32 17.428 29.821 21.225 1.00 0.00 C ATOM 459 NE ARG A 32 17.608 29.592 22.665 1.00 0.00 N ATOM 460 CZ ARG A 32 17.935 28.419 23.237 1.00 0.00 C ATOM 461 NH1 ARG A 32 18.252 27.346 22.495 1.00 0.00 N ATOM 462 NH2 ARG A 32 17.933 28.323 24.573 1.00 0.00 N ATOM 0 H ARG A 32 21.859 30.587 21.051 1.00 0.00 H new ATOM 0 HA ARG A 32 20.233 31.004 18.650 1.00 4.00 H new ATOM 0 HB2 ARG A 32 19.835 31.379 21.632 1.00 0.00 H new ATOM 0 HB3 ARG A 32 18.731 32.084 20.468 1.00 0.00 H new ATOM 0 HG2 ARG A 32 18.564 29.737 19.395 1.00 0.00 H new ATOM 0 HG3 ARG A 32 19.424 29.128 20.795 1.00 0.00 H new ATOM 0 HD2 ARG A 32 16.864 30.742 21.079 1.00 0.00 H new ATOM 0 HD3 ARG A 32 16.830 29.011 20.808 1.00 0.00 H new ATOM 0 HE ARG A 32 17.473 30.391 23.284 1.00 0.00 H new ATOM 0 HH11 ARG A 32 18.248 27.411 21.477 1.00 0.00 H new ATOM 0 HH12 ARG A 32 18.497 26.466 22.949 1.00 0.00 H new ATOM 0 HH21 ARG A 32 17.686 29.133 25.142 1.00 0.00 H new ATOM 0 HH22 ARG A 32 18.179 27.440 25.021 1.00 0.00 H new ATOM 476 N LYS A 33 20.117 33.574 18.652 1.00 0.00 N ATOM 477 CA LYS A 33 20.304 34.931 18.166 1.00 4.00 C ATOM 478 C LYS A 33 19.870 36.014 19.156 1.00 0.00 C ATOM 479 O LYS A 33 19.213 35.744 20.159 1.00 0.00 O ATOM 480 CB LYS A 33 19.486 35.078 16.876 1.00 0.00 C ATOM 481 CG LYS A 33 19.862 34.038 15.813 1.00 0.00 C ATOM 482 CD LYS A 33 19.001 34.149 14.553 1.00 0.00 C ATOM 483 CE LYS A 33 19.649 33.368 13.406 1.00 0.00 C ATOM 484 NZ LYS A 33 18.724 33.244 12.268 1.00 0.00 N ATOM 0 H LYS A 33 19.198 33.203 18.412 1.00 0.00 H new ATOM 0 HA LYS A 33 21.372 35.078 18.007 1.00 4.00 H new ATOM 0 HB2 LYS A 33 18.426 34.984 17.111 1.00 0.00 H new ATOM 0 HB3 LYS A 33 19.635 36.078 16.468 1.00 0.00 H new ATOM 0 HG2 LYS A 33 20.911 34.161 15.544 1.00 0.00 H new ATOM 0 HG3 LYS A 33 19.756 33.038 16.234 1.00 0.00 H new ATOM 0 HD2 LYS A 33 18.002 33.760 14.750 1.00 0.00 H new ATOM 0 HD3 LYS A 33 18.886 35.196 14.272 1.00 0.00 H new ATOM 0 HE2 LYS A 33 20.560 33.873 13.086 1.00 0.00 H new ATOM 0 HE3 LYS A 33 19.939 32.377 13.754 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 18.624 32.242 12.010 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 17.795 33.628 12.533 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 19.099 33.775 11.456 1.00 0.00 H new ATOM 498 N LYS A 34 20.233 37.255 18.807 1.00 0.00 N ATOM 499 CA LYS A 34 19.884 38.499 19.467 1.00 4.00 C ATOM 500 C LYS A 34 18.646 39.138 18.844 1.00 0.00 C ATOM 501 O LYS A 34 18.170 38.720 17.788 1.00 0.00 O ATOM 502 CB LYS A 34 21.056 39.448 19.413 1.00 0.00 C ATOM 503 CG LYS A 34 22.279 38.887 20.132 1.00 0.00 C ATOM 504 CD LYS A 34 23.416 39.919 20.132 1.00 0.00 C ATOM 505 CE LYS A 34 24.726 39.359 20.702 1.00 0.00 C ATOM 506 NZ LYS A 34 24.636 39.098 22.150 1.00 0.00 N ATOM 0 H LYS A 34 20.824 37.417 17.992 1.00 0.00 H new ATOM 0 HA LYS A 34 19.646 38.279 20.508 1.00 4.00 H new ATOM 0 HB2 LYS A 34 21.309 39.653 18.373 1.00 0.00 H new ATOM 0 HB3 LYS A 34 20.774 40.399 19.865 1.00 0.00 H new ATOM 0 HG2 LYS A 34 22.018 38.623 21.157 1.00 0.00 H new ATOM 0 HG3 LYS A 34 22.610 37.971 19.642 1.00 0.00 H new ATOM 0 HD2 LYS A 34 23.587 40.265 19.113 1.00 0.00 H new ATOM 0 HD3 LYS A 34 23.112 40.788 20.716 1.00 0.00 H new ATOM 0 HE2 LYS A 34 24.980 38.435 20.183 1.00 0.00 H new ATOM 0 HE3 LYS A 34 25.534 40.065 20.511 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 25.543 38.721 22.492 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 24.419 39.984 22.650 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 23.882 38.405 22.332 1.00 0.00 H new ATOM 520 N GLY A 35 18.164 40.180 19.525 1.00 0.00 N ATOM 521 CA GLY A 35 17.003 40.981 19.149 1.00 4.00 C ATOM 522 C GLY A 35 15.798 40.125 18.751 1.00 0.00 C ATOM 523 O GLY A 35 15.477 39.151 19.424 1.00 0.00 O ATOM 0 H GLY A 35 18.594 40.501 20.393 1.00 0.00 H new ATOM 0 HA2 GLY A 35 16.726 41.625 19.983 1.00 4.00 H new ATOM 0 HA3 GLY A 35 17.271 41.633 18.318 1.00 4.00 H new ATOM 527 N CYS A 36 15.150 40.497 17.645 1.00 0.00 N ATOM 528 CA CYS A 36 14.047 39.813 16.979 1.00 4.00 C ATOM 529 C CYS A 36 14.604 38.744 16.031 1.00 0.00 C ATOM 530 O CYS A 36 15.801 38.722 15.755 1.00 0.00 O ATOM 531 CB CYS A 36 13.236 40.877 16.227 1.00 0.00 C ATOM 532 SG CYS A 36 11.834 40.378 15.205 1.00 0.00 S ATOM 0 H CYS A 36 15.406 41.354 17.155 1.00 0.00 H new ATOM 0 HA CYS A 36 13.400 39.304 17.693 1.00 4.00 H new ATOM 0 HB2 CYS A 36 12.863 41.585 16.967 1.00 0.00 H new ATOM 0 HB3 CYS A 36 13.929 41.421 15.585 1.00 0.00 H new ATOM 0 HG CYS A 36 11.103 41.418 14.933 1.00 0.00 H new ATOM 537 N TRP A 37 13.750 37.817 15.579 1.00 0.00 N ATOM 538 CA TRP A 37 14.094 36.802 14.589 1.00 4.00 C ATOM 539 C TRP A 37 13.553 37.215 13.224 1.00 0.00 C ATOM 540 O TRP A 37 14.242 37.037 12.221 1.00 0.00 O ATOM 541 CB TRP A 37 13.566 35.416 15.001 1.00 0.00 C ATOM 542 CG TRP A 37 14.397 34.619 15.966 1.00 0.00 C ATOM 543 CD1 TRP A 37 15.749 34.648 16.068 1.00 0.00 C ATOM 544 CD2 TRP A 37 13.950 33.636 16.956 1.00 0.00 C ATOM 545 NE1 TRP A 37 16.170 33.762 17.033 1.00 0.00 N ATOM 546 CE2 TRP A 37 15.107 33.095 17.595 1.00 0.00 C ATOM 547 CE3 TRP A 37 12.692 33.142 17.384 1.00 0.00 C ATOM 548 CZ2 TRP A 37 15.033 32.097 18.572 1.00 0.00 C ATOM 549 CZ3 TRP A 37 12.609 32.160 18.395 1.00 0.00 C ATOM 550 CH2 TRP A 37 13.774 31.612 18.948 1.00 0.00 C ATOM 0 H TRP A 37 12.784 37.755 15.900 1.00 0.00 H new ATOM 0 HA TRP A 37 15.180 36.725 14.529 1.00 4.00 H new ATOM 0 HB2 TRP A 37 12.576 35.549 15.438 1.00 0.00 H new ATOM 0 HB3 TRP A 37 13.438 34.822 14.096 1.00 0.00 H new ATOM 0 HD1 TRP A 37 16.401 35.275 15.478 1.00 0.00 H new ATOM 0 HE1 TRP A 37 17.145 33.619 17.297 1.00 0.00 H new ATOM 0 HE3 TRP A 37 11.787 33.521 16.932 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 15.931 31.707 19.028 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 11.642 31.829 18.744 1.00 0.00 H new ATOM 0 HH2 TRP A 37 13.701 30.811 19.669 1.00 0.00 H new ATOM 561 N LYS A 38 12.325 37.748 13.179 1.00 0.00 N ATOM 562 CA LYS A 38 11.664 38.096 11.931 1.00 4.00 C ATOM 563 C LYS A 38 12.452 39.134 11.140 1.00 0.00 C ATOM 564 O LYS A 38 12.793 38.899 9.982 1.00 0.00 O ATOM 565 CB LYS A 38 10.227 38.576 12.180 1.00 0.00 C ATOM 566 CG LYS A 38 9.458 38.605 10.846 1.00 0.00 C ATOM 567 CD LYS A 38 7.930 38.499 10.961 1.00 0.00 C ATOM 568 CE LYS A 38 7.239 39.753 11.505 1.00 0.00 C ATOM 569 NZ LYS A 38 7.324 39.840 12.969 1.00 0.00 N ATOM 0 H LYS A 38 11.769 37.947 14.010 1.00 0.00 H new ATOM 0 HA LYS A 38 11.621 37.189 11.328 1.00 4.00 H new ATOM 0 HB2 LYS A 38 9.728 37.912 12.886 1.00 0.00 H new ATOM 0 HB3 LYS A 38 10.236 39.569 12.628 1.00 0.00 H new ATOM 0 HG2 LYS A 38 9.702 39.531 10.326 1.00 0.00 H new ATOM 0 HG3 LYS A 38 9.816 37.786 10.223 1.00 0.00 H new ATOM 0 HD2 LYS A 38 7.520 38.274 9.976 1.00 0.00 H new ATOM 0 HD3 LYS A 38 7.686 37.657 11.608 1.00 0.00 H new ATOM 0 HE2 LYS A 38 7.695 40.639 11.063 1.00 0.00 H new ATOM 0 HE3 LYS A 38 6.192 39.749 11.203 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 6.381 40.038 13.360 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 7.675 38.938 13.351 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 7.976 40.605 13.234 1.00 0.00 H new ATOM 583 N CYS A 39 12.707 40.281 11.774 1.00 0.00 N ATOM 584 CA CYS A 39 13.412 41.401 11.179 1.00 4.00 C ATOM 585 C CYS A 39 14.847 41.477 11.702 1.00 0.00 C ATOM 586 O CYS A 39 15.769 41.631 10.903 1.00 0.00 O ATOM 587 CB CYS A 39 12.627 42.698 11.388 1.00 0.00 C ATOM 588 SG CYS A 39 12.612 43.449 13.032 1.00 0.00 S ATOM 0 H CYS A 39 12.419 40.453 12.737 1.00 0.00 H new ATOM 0 HA CYS A 39 13.485 41.249 10.102 1.00 4.00 H new ATOM 0 HB2 CYS A 39 13.020 43.438 10.690 1.00 0.00 H new ATOM 0 HB3 CYS A 39 11.592 42.508 11.102 1.00 0.00 H new ATOM 0 HG CYS A 39 12.377 42.534 13.925 1.00 0.00 H new ATOM 593 N GLY A 40 15.043 41.341 13.023 1.00 0.00 N ATOM 594 CA GLY A 40 16.371 41.296 13.622 1.00 4.00 C ATOM 595 C GLY A 40 16.653 42.445 14.585 1.00 0.00 C ATOM 596 O GLY A 40 17.764 42.530 15.106 1.00 0.00 O ATOM 0 H GLY A 40 14.282 41.260 13.698 1.00 0.00 H new ATOM 0 HA2 GLY A 40 16.487 40.352 14.154 1.00 4.00 H new ATOM 0 HA3 GLY A 40 17.118 41.308 12.828 1.00 4.00 H new ATOM 600 N LYS A 41 15.685 43.335 14.830 1.00 0.00 N ATOM 601 CA LYS A 41 15.863 44.490 15.657 1.00 4.00 C ATOM 602 C LYS A 41 15.597 44.085 17.104 1.00 0.00 C ATOM 603 O LYS A 41 14.823 43.171 17.367 1.00 0.00 O ATOM 604 CB LYS A 41 14.815 45.489 15.189 1.00 0.00 C ATOM 605 CG LYS A 41 15.395 46.800 14.701 1.00 0.00 C ATOM 606 CD LYS A 41 15.976 47.701 15.793 1.00 0.00 C ATOM 607 CE LYS A 41 14.894 48.183 16.765 1.00 0.00 C ATOM 608 NZ LYS A 41 15.433 49.176 17.707 1.00 0.00 N ATOM 0 H LYS A 41 14.745 43.253 14.442 1.00 0.00 H new ATOM 0 HA LYS A 41 16.866 44.912 15.593 1.00 4.00 H new ATOM 0 HB2 LYS A 41 14.231 45.039 14.386 1.00 0.00 H new ATOM 0 HB3 LYS A 41 14.126 45.690 16.010 1.00 0.00 H new ATOM 0 HG2 LYS A 41 16.179 46.584 13.975 1.00 0.00 H new ATOM 0 HG3 LYS A 41 14.615 47.350 14.175 1.00 0.00 H new ATOM 0 HD2 LYS A 41 16.744 47.157 16.343 1.00 0.00 H new ATOM 0 HD3 LYS A 41 16.463 48.562 15.334 1.00 0.00 H new ATOM 0 HE2 LYS A 41 14.067 48.619 16.206 1.00 0.00 H new ATOM 0 HE3 LYS A 41 14.492 47.334 17.317 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 14.715 49.397 18.426 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 16.280 48.791 18.170 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 15.685 50.043 17.191 1.00 0.00 H new ATOM 622 N GLU A 42 16.231 44.778 18.044 1.00 0.00 N ATOM 623 CA GLU A 42 16.177 44.455 19.455 1.00 4.00 C ATOM 624 C GLU A 42 15.134 45.316 20.172 1.00 0.00 C ATOM 625 O GLU A 42 14.436 46.119 19.552 1.00 0.00 O ATOM 626 CB GLU A 42 17.594 44.489 20.056 1.00 0.00 C ATOM 627 CG GLU A 42 18.493 45.608 19.532 1.00 0.00 C ATOM 628 CD GLU A 42 17.885 46.983 19.782 1.00 0.00 C ATOM 629 OE1 GLU A 42 17.818 47.367 20.969 1.00 0.00 O ATOM 630 OE2 GLU A 42 17.476 47.619 18.787 1.00 0.00 O ATOM 0 H GLU A 42 16.806 45.594 17.837 1.00 0.00 H new ATOM 0 HA GLU A 42 15.827 43.433 19.601 1.00 4.00 H new ATOM 0 HB2 GLU A 42 17.511 44.588 21.138 1.00 0.00 H new ATOM 0 HB3 GLU A 42 18.078 43.533 19.859 1.00 0.00 H new ATOM 0 HG2 GLU A 42 19.468 45.548 20.015 1.00 0.00 H new ATOM 0 HG3 GLU A 42 18.658 45.472 18.463 1.00 0.00 H new ATOM 637 N GLY A 43 14.983 45.085 21.479 1.00 0.00 N ATOM 638 CA GLY A 43 13.963 45.718 22.298 1.00 4.00 C ATOM 639 C GLY A 43 12.724 44.828 22.275 1.00 0.00 C ATOM 640 O GLY A 43 12.253 44.405 23.328 1.00 0.00 O ATOM 0 H GLY A 43 15.579 44.442 22.000 1.00 0.00 H new ATOM 0 HA2 GLY A 43 14.320 45.848 23.319 1.00 4.00 H new ATOM 0 HA3 GLY A 43 13.727 46.710 21.914 1.00 4.00 H new ATOM 644 N HIS A 44 12.228 44.526 21.065 1.00 0.00 N ATOM 645 CA HIS A 44 11.089 43.644 20.854 1.00 4.00 C ATOM 646 C HIS A 44 11.545 42.207 20.543 1.00 0.00 C ATOM 647 O HIS A 44 12.701 41.846 20.759 1.00 0.00 O ATOM 648 CB HIS A 44 10.164 44.243 19.783 1.00 0.00 C ATOM 649 CG HIS A 44 10.721 44.223 18.386 1.00 0.00 C ATOM 650 ND1 HIS A 44 11.362 45.271 17.760 1.00 0.00 N ATOM 651 CD2 HIS A 44 10.702 43.241 17.442 1.00 0.00 C ATOM 652 CE1 HIS A 44 11.617 44.855 16.502 1.00 0.00 C ATOM 653 NE2 HIS A 44 11.205 43.614 16.208 1.00 0.00 N ATOM 0 H HIS A 44 12.618 44.897 20.199 1.00 0.00 H new ATOM 0 HA HIS A 44 10.508 43.568 21.773 1.00 4.00 H new ATOM 0 HB2 HIS A 44 9.221 43.697 19.791 1.00 0.00 H new ATOM 0 HB3 HIS A 44 9.937 45.274 20.054 1.00 0.00 H new ATOM 0 HD1 HIS A 44 11.596 46.177 18.166 1.00 0.00 H new ATOM 0 HD2 HIS A 44 10.324 42.249 17.641 1.00 0.00 H new ATOM 0 HE1 HIS A 44 12.120 45.481 15.780 1.00 0.00 H new ATOM 661 N GLN A 45 10.605 41.390 20.057 1.00 0.00 N ATOM 662 CA GLN A 45 10.716 39.966 19.776 1.00 4.00 C ATOM 663 C GLN A 45 9.714 39.658 18.655 1.00 0.00 C ATOM 664 O GLN A 45 8.803 40.450 18.448 1.00 0.00 O ATOM 665 CB GLN A 45 10.383 39.253 21.090 1.00 0.00 C ATOM 666 CG GLN A 45 10.505 37.733 21.058 1.00 0.00 C ATOM 667 CD GLN A 45 10.189 37.148 22.435 1.00 0.00 C ATOM 668 OE1 GLN A 45 9.133 37.422 23.004 1.00 0.00 O ATOM 669 NE2 GLN A 45 11.106 36.355 22.987 1.00 0.00 N ATOM 0 H GLN A 45 9.674 41.742 19.834 1.00 0.00 H new ATOM 0 HA GLN A 45 11.701 39.641 19.442 1.00 4.00 H new ATOM 0 HB2 GLN A 45 11.041 39.637 21.869 1.00 0.00 H new ATOM 0 HB3 GLN A 45 9.364 39.513 21.377 1.00 0.00 H new ATOM 0 HG2 GLN A 45 9.822 37.322 20.315 1.00 0.00 H new ATOM 0 HG3 GLN A 45 11.513 37.448 20.757 1.00 0.00 H new ATOM 0 HE21 GLN A 45 11.970 36.149 22.486 1.00 0.00 H new ATOM 0 HE22 GLN A 45 10.944 35.953 23.910 1.00 0.00 H new ATOM 678 N MET A 46 9.850 38.539 17.933 1.00 0.00 N ATOM 679 CA MET A 46 9.021 38.205 16.767 1.00 4.00 C ATOM 680 C MET A 46 7.499 38.301 16.996 1.00 0.00 C ATOM 681 O MET A 46 6.756 38.512 16.037 1.00 0.00 O ATOM 682 CB MET A 46 9.458 36.849 16.184 1.00 0.00 C ATOM 683 CG MET A 46 9.206 35.628 17.079 1.00 0.00 C ATOM 684 SD MET A 46 7.484 35.036 17.180 1.00 0.00 S ATOM 685 CE MET A 46 7.776 33.258 17.410 1.00 0.00 C ATOM 0 H MET A 46 10.550 37.828 18.146 1.00 0.00 H new ATOM 0 HA MET A 46 9.204 38.983 16.026 1.00 4.00 H new ATOM 0 HB2 MET A 46 8.938 36.697 15.238 1.00 0.00 H new ATOM 0 HB3 MET A 46 10.523 36.898 15.958 1.00 0.00 H new ATOM 0 HG2 MET A 46 9.828 34.808 16.721 1.00 0.00 H new ATOM 0 HG3 MET A 46 9.544 35.868 18.087 1.00 0.00 H new ATOM 0 HE1 MET A 46 6.820 32.740 17.491 1.00 0.00 H new ATOM 0 HE2 MET A 46 8.330 32.867 16.556 1.00 0.00 H new ATOM 0 HE3 MET A 46 8.353 33.099 18.321 1.00 0.00 H new ATOM 695 N LYS A 47 7.044 38.184 18.251 1.00 0.00 N ATOM 696 CA LYS A 47 5.645 38.348 18.650 1.00 4.00 C ATOM 697 C LYS A 47 5.312 39.841 18.619 1.00 0.00 C ATOM 698 O LYS A 47 4.341 40.273 18.004 1.00 0.00 O ATOM 699 CB LYS A 47 5.372 37.815 20.063 1.00 0.00 C ATOM 700 CG LYS A 47 6.573 37.249 20.835 1.00 0.00 C ATOM 701 CD LYS A 47 6.155 36.448 22.078 1.00 0.00 C ATOM 702 CE LYS A 47 5.520 37.283 23.199 1.00 0.00 C ATOM 703 NZ LYS A 47 6.411 38.359 23.670 1.00 0.00 N ATOM 0 H LYS A 47 7.658 37.967 19.036 1.00 0.00 H new ATOM 0 HA LYS A 47 5.027 37.778 17.957 1.00 4.00 H new ATOM 0 HB2 LYS A 47 4.940 38.623 20.653 1.00 0.00 H new ATOM 0 HB3 LYS A 47 4.616 37.033 19.991 1.00 0.00 H new ATOM 0 HG2 LYS A 47 7.155 36.608 20.173 1.00 0.00 H new ATOM 0 HG3 LYS A 47 7.224 38.069 21.138 1.00 0.00 H new ATOM 0 HD2 LYS A 47 5.448 35.676 21.774 1.00 0.00 H new ATOM 0 HD3 LYS A 47 7.032 35.938 22.476 1.00 0.00 H new ATOM 0 HE2 LYS A 47 4.587 37.718 22.841 1.00 0.00 H new ATOM 0 HE3 LYS A 47 5.267 36.631 24.036 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 6.281 38.495 24.693 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 7.400 38.100 23.479 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 6.182 39.242 23.171 1.00 0.00 H new ATOM 717 N ASP A 48 6.136 40.604 19.338 1.00 0.00 N ATOM 718 CA ASP A 48 6.013 42.036 19.579 1.00 4.00 C ATOM 719 C ASP A 48 6.429 42.880 18.368 1.00 0.00 C ATOM 720 O ASP A 48 6.184 44.084 18.347 1.00 0.00 O ATOM 721 CB ASP A 48 6.929 42.371 20.760 1.00 0.00 C ATOM 722 CG ASP A 48 6.309 41.964 22.090 1.00 0.00 C ATOM 723 OD1 ASP A 48 6.343 40.747 22.375 1.00 0.00 O ATOM 724 OD2 ASP A 48 5.816 42.869 22.796 1.00 0.00 O ATOM 0 H ASP A 48 6.958 40.210 19.795 1.00 0.00 H new ATOM 0 HA ASP A 48 4.968 42.270 19.781 1.00 4.00 H new ATOM 0 HB2 ASP A 48 7.885 41.863 20.634 1.00 0.00 H new ATOM 0 HB3 ASP A 48 7.136 43.441 20.768 1.00 0.00 H new ATOM 729 N CYS A 49 7.070 42.255 17.378 1.00 0.00 N ATOM 730 CA CYS A 49 7.649 42.907 16.218 1.00 4.00 C ATOM 731 C CYS A 49 6.673 43.729 15.370 1.00 0.00 C ATOM 732 O CYS A 49 5.547 43.322 15.090 1.00 0.00 O ATOM 733 CB CYS A 49 8.397 41.868 15.384 1.00 0.00 C ATOM 734 SG CYS A 49 9.077 42.432 13.799 1.00 0.00 S ATOM 0 H CYS A 49 7.201 41.243 17.369 1.00 0.00 H new ATOM 0 HA CYS A 49 8.341 43.658 16.598 1.00 4.00 H new ATOM 0 HB2 CYS A 49 9.217 41.475 15.985 1.00 0.00 H new ATOM 0 HB3 CYS A 49 7.719 41.037 15.187 1.00 0.00 H new ATOM 0 HG CYS A 49 10.263 42.931 13.988 1.00 0.00 H new