USER MOD reduce.3.24.130724 H: found=0, std=0, add=330, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 329 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 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 HIS : no HD1:sc= 0 X(o=0,f=-0.24) USER MOD Single : A 18 LYS NZ :NH3+ 174:sc= 0.566 (180deg=0.548) USER MOD Single : A 27 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ -174:sc=-0.000468 (180deg=-0.047) USER MOD Single : A 32 LYS NZ :NH3+ 148:sc= 0.296 (180deg=0.0545) USER MOD Single : A 34 LYS NZ :NH3+ -169:sc= 2.47 (180deg=2.31) USER MOD Single : A 36 TYR OH : rot 30:sc= 0 USER MOD Single : A 44 GLN : amide:sc= -3.34! C(o=-3.3!,f=-3.5!) USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 48 HIS : no HD1:sc= 0 X(o=0,f=-0.33) USER MOD Single : A 50 GLN : amide:sc= 0 X(o=0,f=-0.39) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 184 N THR A 12 29.473 42.934 35.950 1.00 0.00 N ATOM 185 CA THR A 12 28.133 43.420 36.345 1.00 0.00 C ATOM 186 C THR A 12 27.068 42.360 36.029 1.00 0.00 C ATOM 187 O THR A 12 27.273 41.482 35.182 1.00 0.00 O ATOM 188 CB THR A 12 27.750 44.771 35.705 1.00 0.00 C ATOM 189 OG1 THR A 12 27.115 44.610 34.451 1.00 0.00 O ATOM 190 CG2 THR A 12 28.927 45.716 35.499 1.00 0.00 C ATOM 0 HA THR A 12 28.176 43.594 37.420 1.00 0.00 H new ATOM 0 HB THR A 12 27.066 45.212 36.430 1.00 0.00 H new ATOM 0 HG1 THR A 12 26.889 45.490 34.083 1.00 0.00 H new ATOM 0 HG21 THR A 12 28.575 46.642 35.045 1.00 0.00 H new ATOM 0 HG22 THR A 12 29.389 45.936 36.461 1.00 0.00 H new ATOM 0 HG23 THR A 12 29.660 45.246 34.843 1.00 0.00 H new ATOM 198 N ASP A 13 25.915 42.443 36.694 1.00 0.00 N ATOM 199 CA ASP A 13 24.792 41.505 36.516 1.00 0.00 C ATOM 200 C ASP A 13 24.197 41.480 35.086 1.00 0.00 C ATOM 201 O ASP A 13 23.436 40.563 34.750 1.00 0.00 O ATOM 202 CB ASP A 13 23.678 41.795 37.541 1.00 0.00 C ATOM 203 CG ASP A 13 24.074 41.646 39.016 1.00 0.00 C ATOM 204 OD1 ASP A 13 23.397 42.272 39.865 1.00 0.00 O ATOM 205 OD2 ASP A 13 25.016 40.882 39.348 1.00 0.00 O1- ATOM 0 H ASP A 13 25.727 43.172 37.382 1.00 0.00 H new ATOM 0 HA ASP A 13 25.215 40.515 36.684 1.00 0.00 H new ATOM 0 HB2 ASP A 13 23.319 42.812 37.381 1.00 0.00 H new ATOM 0 HB3 ASP A 13 22.841 41.126 37.339 1.00 0.00 H new ATOM 210 N ALA A 14 24.543 42.460 34.246 1.00 0.00 N ATOM 211 CA ALA A 14 24.186 42.533 32.823 1.00 0.00 C ATOM 212 C ALA A 14 25.384 42.303 31.877 1.00 0.00 C ATOM 213 O ALA A 14 25.191 42.172 30.668 1.00 0.00 O ATOM 214 CB ALA A 14 23.516 43.890 32.567 1.00 0.00 C ATOM 0 H ALA A 14 25.102 43.257 34.550 1.00 0.00 H new ATOM 0 HA ALA A 14 23.495 41.720 32.599 1.00 0.00 H new ATOM 0 HB1 ALA A 14 23.241 43.968 31.515 1.00 0.00 H new ATOM 0 HB2 ALA A 14 22.621 43.976 33.183 1.00 0.00 H new ATOM 0 HB3 ALA A 14 24.209 44.692 32.821 1.00 0.00 H new ATOM 220 N GLU A 15 26.618 42.260 32.391 1.00 0.00 N ATOM 221 CA GLU A 15 27.825 42.076 31.576 1.00 0.00 C ATOM 222 C GLU A 15 28.230 40.593 31.493 1.00 0.00 C ATOM 223 O GLU A 15 28.740 40.158 30.462 1.00 0.00 O ATOM 224 CB GLU A 15 28.944 42.993 32.110 1.00 0.00 C ATOM 225 CG GLU A 15 30.206 43.023 31.228 1.00 0.00 C ATOM 226 CD GLU A 15 30.582 44.438 30.759 1.00 0.00 C ATOM 227 OE1 GLU A 15 31.354 45.120 31.478 1.00 0.00 O ATOM 228 OE2 GLU A 15 30.148 44.870 29.658 1.00 0.00 O1- ATOM 0 H GLU A 15 26.809 42.352 33.389 1.00 0.00 H new ATOM 0 HA GLU A 15 27.623 42.372 30.546 1.00 0.00 H new ATOM 0 HB2 GLU A 15 28.555 44.007 32.203 1.00 0.00 H new ATOM 0 HB3 GLU A 15 29.221 42.665 33.112 1.00 0.00 H new ATOM 0 HG2 GLU A 15 31.041 42.598 31.785 1.00 0.00 H new ATOM 0 HG3 GLU A 15 30.048 42.388 30.356 1.00 0.00 H new ATOM 235 N HIS A 16 27.926 39.775 32.515 1.00 0.00 N ATOM 236 CA HIS A 16 28.170 38.319 32.493 1.00 0.00 C ATOM 237 C HIS A 16 27.512 37.650 31.273 1.00 0.00 C ATOM 238 O HIS A 16 28.102 36.770 30.646 1.00 0.00 O ATOM 239 CB HIS A 16 27.718 37.662 33.821 1.00 0.00 C ATOM 240 CG HIS A 16 26.515 36.743 33.715 1.00 0.00 C ATOM 241 ND1 HIS A 16 25.194 37.186 33.592 1.00 0.00 N ATOM 242 CD2 HIS A 16 26.531 35.379 33.585 1.00 0.00 C ATOM 243 CE1 HIS A 16 24.455 36.083 33.374 1.00 0.00 C ATOM 244 NE2 HIS A 16 25.229 34.990 33.380 1.00 0.00 N ATOM 0 H HIS A 16 27.503 40.104 33.383 1.00 0.00 H new ATOM 0 HA HIS A 16 29.245 38.164 32.396 1.00 0.00 H new ATOM 0 HB2 HIS A 16 28.554 37.093 34.228 1.00 0.00 H new ATOM 0 HB3 HIS A 16 27.490 38.451 34.538 1.00 0.00 H new ATOM 0 HD2 HIS A 16 27.397 34.736 33.634 1.00 0.00 H new ATOM 0 HE1 HIS A 16 23.387 36.079 33.216 1.00 0.00 H new ATOM 0 HE2 HIS A 16 24.906 34.031 33.254 1.00 0.00 H new ATOM 252 N ALA A 17 26.340 38.152 30.869 1.00 0.00 N ATOM 253 CA ALA A 17 25.591 37.692 29.706 1.00 0.00 C ATOM 254 C ALA A 17 26.395 37.756 28.394 1.00 0.00 C ATOM 255 O ALA A 17 26.127 36.974 27.484 1.00 0.00 O ATOM 256 CB ALA A 17 24.317 38.538 29.624 1.00 0.00 C ATOM 0 H ALA A 17 25.876 38.915 31.362 1.00 0.00 H new ATOM 0 HA ALA A 17 25.354 36.635 29.831 1.00 0.00 H new ATOM 0 HB1 ALA A 17 23.726 38.224 28.763 1.00 0.00 H new ATOM 0 HB2 ALA A 17 23.732 38.404 30.534 1.00 0.00 H new ATOM 0 HB3 ALA A 17 24.585 39.589 29.516 1.00 0.00 H new ATOM 262 N LYS A 18 27.409 38.630 28.304 1.00 0.00 N ATOM 263 CA LYS A 18 28.340 38.716 27.175 1.00 0.00 C ATOM 264 C LYS A 18 29.373 37.582 27.173 1.00 0.00 C ATOM 265 O LYS A 18 29.694 37.023 26.129 1.00 0.00 O ATOM 266 CB LYS A 18 29.035 40.062 27.231 1.00 0.00 C ATOM 267 CG LYS A 18 28.034 41.226 27.164 1.00 0.00 C ATOM 268 CD LYS A 18 28.887 42.473 27.036 1.00 0.00 C ATOM 269 CE LYS A 18 28.080 43.768 26.904 1.00 0.00 C ATOM 270 NZ LYS A 18 28.982 44.941 26.883 1.00 0.00 N1+ ATOM 0 H LYS A 18 27.607 39.313 29.035 1.00 0.00 H new ATOM 0 HA LYS A 18 27.771 38.613 26.251 1.00 0.00 H new ATOM 0 HB2 LYS A 18 29.614 40.134 28.152 1.00 0.00 H new ATOM 0 HB3 LYS A 18 29.740 40.141 26.404 1.00 0.00 H new ATOM 0 HG2 LYS A 18 27.361 41.119 26.313 1.00 0.00 H new ATOM 0 HG3 LYS A 18 27.412 41.264 28.059 1.00 0.00 H new ATOM 0 HD2 LYS A 18 29.536 42.548 27.909 1.00 0.00 H new ATOM 0 HD3 LYS A 18 29.535 42.370 26.165 1.00 0.00 H new ATOM 0 HE2 LYS A 18 27.486 43.742 25.990 1.00 0.00 H new ATOM 0 HE3 LYS A 18 27.381 43.854 27.736 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 28.429 45.801 26.691 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 29.455 45.032 27.805 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 29.697 44.816 26.138 1.00 0.00 H new ATOM 284 N PHE A 19 29.888 37.208 28.344 1.00 0.00 N ATOM 285 CA PHE A 19 30.854 36.105 28.499 1.00 0.00 C ATOM 286 C PHE A 19 30.262 34.786 28.001 1.00 0.00 C ATOM 287 O PHE A 19 30.935 34.026 27.304 1.00 0.00 O ATOM 288 CB PHE A 19 31.379 36.068 29.958 1.00 0.00 C ATOM 289 CG PHE A 19 31.018 34.877 30.835 1.00 0.00 C ATOM 290 CD1 PHE A 19 30.366 35.078 32.066 1.00 0.00 C ATOM 291 CD2 PHE A 19 31.365 33.564 30.462 1.00 0.00 C ATOM 292 CE1 PHE A 19 29.979 33.983 32.853 1.00 0.00 C ATOM 293 CE2 PHE A 19 30.920 32.470 31.212 1.00 0.00 C ATOM 294 CZ PHE A 19 30.206 32.680 32.396 1.00 0.00 C ATOM 0 H PHE A 19 29.648 37.663 29.225 1.00 0.00 H new ATOM 0 HA PHE A 19 31.726 36.276 27.868 1.00 0.00 H new ATOM 0 HB2 PHE A 19 32.466 36.133 29.920 1.00 0.00 H new ATOM 0 HB3 PHE A 19 31.024 36.968 30.460 1.00 0.00 H new ATOM 0 HD1 PHE A 19 30.162 36.082 32.407 1.00 0.00 H new ATOM 0 HD2 PHE A 19 31.980 33.400 29.589 1.00 0.00 H new ATOM 0 HE1 PHE A 19 29.506 34.145 33.810 1.00 0.00 H new ATOM 0 HE2 PHE A 19 31.128 31.464 30.877 1.00 0.00 H new ATOM 0 HZ PHE A 19 29.830 31.837 32.957 1.00 0.00 H new ATOM 304 N VAL A 20 28.978 34.583 28.288 1.00 0.00 N ATOM 305 CA VAL A 20 28.196 33.401 27.889 1.00 0.00 C ATOM 306 C VAL A 20 28.096 33.250 26.356 1.00 0.00 C ATOM 307 O VAL A 20 27.920 32.139 25.852 1.00 0.00 O ATOM 308 CB VAL A 20 26.827 33.448 28.607 1.00 0.00 C ATOM 309 CG1 VAL A 20 25.843 32.360 28.165 1.00 0.00 C ATOM 310 CG2 VAL A 20 27.007 33.308 30.127 1.00 0.00 C ATOM 0 H VAL A 20 28.429 35.256 28.823 1.00 0.00 H new ATOM 0 HA VAL A 20 28.712 32.495 28.207 1.00 0.00 H new ATOM 0 HB VAL A 20 26.408 34.416 28.332 1.00 0.00 H new ATOM 0 HG11 VAL A 20 24.910 32.467 28.718 1.00 0.00 H new ATOM 0 HG12 VAL A 20 25.646 32.460 27.098 1.00 0.00 H new ATOM 0 HG13 VAL A 20 26.273 31.378 28.364 1.00 0.00 H new ATOM 0 HG21 VAL A 20 26.032 33.344 30.614 1.00 0.00 H new ATOM 0 HG22 VAL A 20 27.490 32.356 30.350 1.00 0.00 H new ATOM 0 HG23 VAL A 20 27.627 34.125 30.497 1.00 0.00 H new ATOM 320 N GLU A 21 28.306 34.327 25.590 1.00 0.00 N ATOM 321 CA GLU A 21 28.312 34.306 24.122 1.00 0.00 C ATOM 322 C GLU A 21 29.633 33.815 23.557 1.00 0.00 C ATOM 323 O GLU A 21 29.643 32.981 22.658 1.00 0.00 O ATOM 324 CB GLU A 21 28.095 35.705 23.528 1.00 0.00 C ATOM 325 CG GLU A 21 26.996 36.531 24.181 1.00 0.00 C ATOM 326 CD GLU A 21 25.583 36.243 23.666 1.00 0.00 C ATOM 327 OE1 GLU A 21 24.803 37.218 23.520 1.00 0.00 O ATOM 328 OE2 GLU A 21 25.244 35.076 23.346 1.00 0.00 O1- ATOM 0 H GLU A 21 28.480 35.254 25.979 1.00 0.00 H new ATOM 0 HA GLU A 21 27.500 33.631 23.852 1.00 0.00 H new ATOM 0 HB2 GLU A 21 29.031 36.259 23.597 1.00 0.00 H new ATOM 0 HB3 GLU A 21 27.864 35.599 22.468 1.00 0.00 H new ATOM 0 HG2 GLU A 21 27.018 36.354 25.256 1.00 0.00 H new ATOM 0 HG3 GLU A 21 27.215 37.588 24.027 1.00 0.00 H new ATOM 335 N GLY A 22 30.764 34.288 24.093 1.00 0.00 N ATOM 336 CA GLY A 22 32.084 33.874 23.626 1.00 0.00 C ATOM 337 C GLY A 22 32.304 32.355 23.736 1.00 0.00 C ATOM 338 O GLY A 22 33.121 31.798 23.001 1.00 0.00 O ATOM 0 H GLY A 22 30.786 34.963 24.857 1.00 0.00 H new ATOM 0 HA2 GLY A 22 32.210 34.181 22.588 1.00 0.00 H new ATOM 0 HA3 GLY A 22 32.849 34.391 24.206 1.00 0.00 H new ATOM 342 N LEU A 23 31.506 31.661 24.557 1.00 0.00 N ATOM 343 CA LEU A 23 31.502 30.189 24.629 1.00 0.00 C ATOM 344 C LEU A 23 30.961 29.546 23.328 1.00 0.00 C ATOM 345 O LEU A 23 31.390 28.463 22.936 1.00 0.00 O ATOM 346 CB LEU A 23 30.728 29.682 25.868 1.00 0.00 C ATOM 347 CG LEU A 23 30.701 30.585 27.114 1.00 0.00 C ATOM 348 CD1 LEU A 23 29.925 29.927 28.251 1.00 0.00 C ATOM 349 CD2 LEU A 23 32.104 30.867 27.618 1.00 0.00 C ATOM 0 H LEU A 23 30.842 32.103 25.193 1.00 0.00 H new ATOM 0 HA LEU A 23 32.540 29.875 24.736 1.00 0.00 H new ATOM 0 HB2 LEU A 23 29.697 29.496 25.566 1.00 0.00 H new ATOM 0 HB3 LEU A 23 31.153 28.722 26.159 1.00 0.00 H new ATOM 0 HG LEU A 23 30.217 31.514 26.815 1.00 0.00 H new ATOM 0 HD11 LEU A 23 29.922 30.587 29.119 1.00 0.00 H new ATOM 0 HD12 LEU A 23 28.899 29.742 27.932 1.00 0.00 H new ATOM 0 HD13 LEU A 23 30.399 28.982 28.516 1.00 0.00 H new ATOM 0 HD21 LEU A 23 32.052 31.507 28.499 1.00 0.00 H new ATOM 0 HD22 LEU A 23 32.592 29.928 27.880 1.00 0.00 H new ATOM 0 HD23 LEU A 23 32.677 31.368 26.838 1.00 0.00 H new ATOM 361 N ALA A 24 30.064 30.233 22.616 1.00 0.00 N ATOM 362 CA ALA A 24 29.609 29.872 21.271 1.00 0.00 C ATOM 363 C ALA A 24 30.610 30.274 20.167 1.00 0.00 C ATOM 364 O ALA A 24 30.755 29.542 19.186 1.00 0.00 O ATOM 365 CB ALA A 24 28.248 30.539 21.032 1.00 0.00 C ATOM 0 H ALA A 24 29.621 31.081 22.970 1.00 0.00 H new ATOM 0 HA ALA A 24 29.526 28.787 21.217 1.00 0.00 H new ATOM 0 HB1 ALA A 24 27.888 30.284 20.035 1.00 0.00 H new ATOM 0 HB2 ALA A 24 27.534 30.186 21.777 1.00 0.00 H new ATOM 0 HB3 ALA A 24 28.353 31.621 21.114 1.00 0.00 H new ATOM 371 N LEU A 25 31.306 31.412 20.305 1.00 0.00 N ATOM 372 CA LEU A 25 32.159 31.986 19.248 1.00 0.00 C ATOM 373 C LEU A 25 33.528 31.302 19.196 1.00 0.00 C ATOM 374 O LEU A 25 33.916 30.743 18.166 1.00 0.00 O ATOM 375 CB LEU A 25 32.341 33.512 19.442 1.00 0.00 C ATOM 376 CG LEU A 25 31.064 34.299 19.761 1.00 0.00 C ATOM 377 CD1 LEU A 25 31.368 35.787 19.931 1.00 0.00 C ATOM 378 CD2 LEU A 25 29.991 34.124 18.688 1.00 0.00 C ATOM 0 H LEU A 25 31.294 31.967 21.161 1.00 0.00 H new ATOM 0 HA LEU A 25 31.651 31.811 18.300 1.00 0.00 H new ATOM 0 HB2 LEU A 25 33.057 33.674 20.248 1.00 0.00 H new ATOM 0 HB3 LEU A 25 32.783 33.925 18.535 1.00 0.00 H new ATOM 0 HG LEU A 25 30.679 33.894 20.697 1.00 0.00 H new ATOM 0 HD11 LEU A 25 30.446 36.323 20.157 1.00 0.00 H new ATOM 0 HD12 LEU A 25 32.076 35.923 20.749 1.00 0.00 H new ATOM 0 HD13 LEU A 25 31.799 36.178 19.009 1.00 0.00 H new ATOM 0 HD21 LEU A 25 29.107 34.701 18.960 1.00 0.00 H new ATOM 0 HD22 LEU A 25 30.374 34.476 17.730 1.00 0.00 H new ATOM 0 HD23 LEU A 25 29.726 33.070 18.607 1.00 0.00 H new ATOM 390 N PHE A 26 34.231 31.362 20.328 1.00 0.00 N ATOM 391 CA PHE A 26 35.608 30.888 20.504 1.00 0.00 C ATOM 392 C PHE A 26 35.685 29.427 20.962 1.00 0.00 C ATOM 393 O PHE A 26 36.589 28.693 20.559 1.00 0.00 O ATOM 394 CB PHE A 26 36.317 31.769 21.546 1.00 0.00 C ATOM 395 CG PHE A 26 36.008 33.255 21.487 1.00 0.00 C ATOM 396 CD1 PHE A 26 35.361 33.868 22.574 1.00 0.00 C ATOM 397 CD2 PHE A 26 36.360 34.038 20.373 1.00 0.00 C ATOM 398 CE1 PHE A 26 35.045 35.236 22.540 1.00 0.00 C ATOM 399 CE2 PHE A 26 36.100 35.421 20.367 1.00 0.00 C ATOM 400 CZ PHE A 26 35.428 36.018 21.445 1.00 0.00 C ATOM 0 H PHE A 26 33.842 31.758 21.184 1.00 0.00 H new ATOM 0 HA PHE A 26 36.094 30.953 19.530 1.00 0.00 H new ATOM 0 HB2 PHE A 26 36.055 31.404 22.539 1.00 0.00 H new ATOM 0 HB3 PHE A 26 37.393 31.638 21.431 1.00 0.00 H new ATOM 0 HD1 PHE A 26 35.104 33.281 23.444 1.00 0.00 H new ATOM 0 HD2 PHE A 26 36.832 33.576 19.518 1.00 0.00 H new ATOM 0 HE1 PHE A 26 34.505 35.685 23.361 1.00 0.00 H new ATOM 0 HE2 PHE A 26 36.419 36.025 19.530 1.00 0.00 H new ATOM 0 HZ PHE A 26 35.208 37.075 21.429 1.00 0.00 H new ATOM 410 N HIS A 27 34.717 29.026 21.801 1.00 0.00 N ATOM 411 CA HIS A 27 34.625 27.732 22.492 1.00 0.00 C ATOM 412 C HIS A 27 35.788 27.429 23.465 1.00 0.00 C ATOM 413 O HIS A 27 36.811 26.867 23.076 1.00 0.00 O ATOM 414 CB HIS A 27 34.384 26.609 21.470 1.00 0.00 C ATOM 415 CG HIS A 27 33.886 25.333 22.090 1.00 0.00 C ATOM 416 ND1 HIS A 27 32.545 25.030 22.334 1.00 0.00 N ATOM 417 CD2 HIS A 27 34.660 24.310 22.556 1.00 0.00 C ATOM 418 CE1 HIS A 27 32.537 23.825 22.921 1.00 0.00 C ATOM 419 NE2 HIS A 27 33.791 23.373 23.076 1.00 0.00 N ATOM 0 H HIS A 27 33.930 29.634 22.028 1.00 0.00 H new ATOM 0 HA HIS A 27 33.762 27.792 23.155 1.00 0.00 H new ATOM 0 HB2 HIS A 27 33.661 26.951 20.730 1.00 0.00 H new ATOM 0 HB3 HIS A 27 35.313 26.407 20.938 1.00 0.00 H new ATOM 0 HD2 HIS A 27 35.738 24.247 22.524 1.00 0.00 H new ATOM 0 HE1 HIS A 27 31.648 23.293 23.226 1.00 0.00 H new ATOM 0 HE2 HIS A 27 34.057 22.487 23.506 1.00 0.00 H new ATOM 427 N LYS A 28 35.590 27.749 24.752 1.00 0.00 N ATOM 428 CA LYS A 28 36.450 27.378 25.904 1.00 0.00 C ATOM 429 C LYS A 28 37.881 27.917 25.778 1.00 0.00 C ATOM 430 O LYS A 28 38.858 27.171 25.756 1.00 0.00 O ATOM 431 CB LYS A 28 36.323 25.856 26.166 1.00 0.00 C ATOM 432 CG LYS A 28 36.417 25.442 27.650 1.00 0.00 C ATOM 433 CD LYS A 28 37.796 25.532 28.316 1.00 0.00 C ATOM 434 CE LYS A 28 38.777 24.538 27.686 1.00 0.00 C ATOM 435 NZ LYS A 28 40.102 24.574 28.343 1.00 0.00 N1+ ATOM 0 H LYS A 28 34.784 28.303 25.041 1.00 0.00 H new ATOM 0 HA LYS A 28 36.095 27.877 26.806 1.00 0.00 H new ATOM 0 HB2 LYS A 28 35.369 25.512 25.768 1.00 0.00 H new ATOM 0 HB3 LYS A 28 37.105 25.340 25.610 1.00 0.00 H new ATOM 0 HG2 LYS A 28 35.726 26.064 28.219 1.00 0.00 H new ATOM 0 HG3 LYS A 28 36.066 24.414 27.737 1.00 0.00 H new ATOM 0 HD2 LYS A 28 38.186 26.545 28.217 1.00 0.00 H new ATOM 0 HD3 LYS A 28 37.702 25.329 29.383 1.00 0.00 H new ATOM 0 HE2 LYS A 28 38.366 23.531 27.754 1.00 0.00 H new ATOM 0 HE3 LYS A 28 38.892 24.765 26.626 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 40.735 23.887 27.886 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 40.507 25.528 28.256 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 39.997 24.333 29.349 1.00 0.00 H new ATOM 449 N ASP A 29 37.995 29.241 25.672 1.00 0.00 N ATOM 450 CA ASP A 29 39.244 29.966 25.419 1.00 0.00 C ATOM 451 C ASP A 29 39.130 31.400 25.967 1.00 0.00 C ATOM 452 O ASP A 29 38.720 32.342 25.279 1.00 0.00 O ATOM 453 CB ASP A 29 39.535 29.950 23.907 1.00 0.00 C ATOM 454 CG ASP A 29 40.958 30.384 23.540 1.00 0.00 C ATOM 455 OD1 ASP A 29 41.829 30.523 24.428 1.00 0.00 O ATOM 456 OD2 ASP A 29 41.251 30.520 22.327 1.00 0.00 O1- ATOM 0 H ASP A 29 37.191 29.863 25.763 1.00 0.00 H new ATOM 0 HA ASP A 29 40.077 29.484 25.931 1.00 0.00 H new ATOM 0 HB2 ASP A 29 39.364 28.943 23.525 1.00 0.00 H new ATOM 0 HB3 ASP A 29 38.825 30.607 23.404 1.00 0.00 H new ATOM 461 N TRP A 30 39.409 31.577 27.257 1.00 0.00 N ATOM 462 CA TRP A 30 39.169 32.842 27.959 1.00 0.00 C ATOM 463 C TRP A 30 40.047 33.965 27.393 1.00 0.00 C ATOM 464 O TRP A 30 39.630 35.126 27.345 1.00 0.00 O ATOM 465 CB TRP A 30 39.385 32.649 29.470 1.00 0.00 C ATOM 466 CG TRP A 30 38.948 31.356 30.070 1.00 0.00 C ATOM 467 CD1 TRP A 30 39.651 30.644 30.974 1.00 0.00 C ATOM 468 CD2 TRP A 30 37.746 30.583 29.809 1.00 0.00 C ATOM 469 NE1 TRP A 30 38.979 29.470 31.276 1.00 0.00 N ATOM 470 CE2 TRP A 30 37.803 29.374 30.556 1.00 0.00 C ATOM 471 CE3 TRP A 30 36.641 30.779 28.964 1.00 0.00 C ATOM 472 CZ2 TRP A 30 36.795 28.404 30.464 1.00 0.00 C ATOM 473 CZ3 TRP A 30 35.622 29.825 28.867 1.00 0.00 C ATOM 474 CH2 TRP A 30 35.697 28.637 29.617 1.00 0.00 C ATOM 0 H TRP A 30 39.808 30.848 27.848 1.00 0.00 H new ATOM 0 HA TRP A 30 38.134 33.144 27.800 1.00 0.00 H new ATOM 0 HB2 TRP A 30 40.448 32.773 29.676 1.00 0.00 H new ATOM 0 HB3 TRP A 30 38.864 33.453 29.989 1.00 0.00 H new ATOM 0 HD1 TRP A 30 40.597 30.944 31.400 1.00 0.00 H new ATOM 0 HE1 TRP A 30 39.308 28.770 31.941 1.00 0.00 H new ATOM 0 HE3 TRP A 30 36.577 31.684 28.378 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 36.861 27.490 31.036 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 34.778 30.001 28.216 1.00 0.00 H new ATOM 0 HH2 TRP A 30 34.909 27.902 29.542 1.00 0.00 H new ATOM 485 N LYS A 31 41.200 33.574 26.827 1.00 0.00 N ATOM 486 CA LYS A 31 42.152 34.367 26.040 1.00 0.00 C ATOM 487 C LYS A 31 41.552 35.030 24.788 1.00 0.00 C ATOM 488 O LYS A 31 42.238 35.816 24.147 1.00 0.00 O ATOM 489 CB LYS A 31 43.333 33.469 25.621 1.00 0.00 C ATOM 490 CG LYS A 31 44.032 32.671 26.737 1.00 0.00 C ATOM 491 CD LYS A 31 44.855 33.527 27.709 1.00 0.00 C ATOM 492 CE LYS A 31 46.061 34.232 27.069 1.00 0.00 C ATOM 493 NZ LYS A 31 47.029 33.271 26.491 1.00 0.00 N1+ ATOM 0 H LYS A 31 41.516 32.608 26.918 1.00 0.00 H new ATOM 0 HA LYS A 31 42.473 35.183 26.688 1.00 0.00 H new ATOM 0 HB2 LYS A 31 42.973 32.762 24.873 1.00 0.00 H new ATOM 0 HB3 LYS A 31 44.080 34.096 25.134 1.00 0.00 H new ATOM 0 HG2 LYS A 31 43.278 32.124 27.303 1.00 0.00 H new ATOM 0 HG3 LYS A 31 44.688 31.929 26.281 1.00 0.00 H new ATOM 0 HD2 LYS A 31 44.203 34.279 28.153 1.00 0.00 H new ATOM 0 HD3 LYS A 31 45.209 32.893 28.522 1.00 0.00 H new ATOM 0 HE2 LYS A 31 45.712 34.908 26.288 1.00 0.00 H new ATOM 0 HE3 LYS A 31 46.562 34.843 27.819 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 47.872 33.783 26.162 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 47.306 32.578 27.216 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 46.590 32.776 25.689 1.00 0.00 H new ATOM 507 N LYS A 32 40.280 34.785 24.456 1.00 0.00 N ATOM 508 CA LYS A 32 39.530 35.475 23.382 1.00 0.00 C ATOM 509 C LYS A 32 38.327 36.233 23.920 1.00 0.00 C ATOM 510 O LYS A 32 38.058 37.338 23.465 1.00 0.00 O ATOM 511 CB LYS A 32 39.100 34.448 22.330 1.00 0.00 C ATOM 512 CG LYS A 32 40.251 33.726 21.608 1.00 0.00 C ATOM 513 CD LYS A 32 41.164 34.632 20.767 1.00 0.00 C ATOM 514 CE LYS A 32 40.385 35.408 19.701 1.00 0.00 C ATOM 515 NZ LYS A 32 41.291 36.205 18.851 1.00 0.00 N1+ ATOM 0 H LYS A 32 39.720 34.081 24.937 1.00 0.00 H new ATOM 0 HA LYS A 32 40.187 36.216 22.926 1.00 0.00 H new ATOM 0 HB2 LYS A 32 38.470 33.701 22.812 1.00 0.00 H new ATOM 0 HB3 LYS A 32 38.484 34.952 21.585 1.00 0.00 H new ATOM 0 HG2 LYS A 32 40.860 33.213 22.352 1.00 0.00 H new ATOM 0 HG3 LYS A 32 39.828 32.960 20.959 1.00 0.00 H new ATOM 0 HD2 LYS A 32 41.679 35.335 21.422 1.00 0.00 H new ATOM 0 HD3 LYS A 32 41.931 34.025 20.285 1.00 0.00 H new ATOM 0 HE2 LYS A 32 39.820 34.712 19.081 1.00 0.00 H new ATOM 0 HE3 LYS A 32 39.662 36.066 20.183 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 40.899 36.269 17.890 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 41.389 37.161 19.249 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 42.224 35.748 18.815 1.00 0.00 H new ATOM 529 N ILE A 33 37.675 35.731 24.972 1.00 0.00 N ATOM 530 CA ILE A 33 36.504 36.374 25.596 1.00 0.00 C ATOM 531 C ILE A 33 36.778 37.821 26.032 1.00 0.00 C ATOM 532 O ILE A 33 35.895 38.673 25.919 1.00 0.00 O ATOM 533 CB ILE A 33 35.969 35.495 26.748 1.00 0.00 C ATOM 534 CG1 ILE A 33 35.490 34.140 26.192 1.00 0.00 C ATOM 535 CG2 ILE A 33 34.830 36.207 27.494 1.00 0.00 C ATOM 536 CD1 ILE A 33 34.752 33.252 27.194 1.00 0.00 C ATOM 0 H ILE A 33 37.944 34.857 25.423 1.00 0.00 H new ATOM 0 HA ILE A 33 35.723 36.453 24.840 1.00 0.00 H new ATOM 0 HB ILE A 33 36.777 35.320 27.459 1.00 0.00 H new ATOM 0 HG12 ILE A 33 34.833 34.325 25.342 1.00 0.00 H new ATOM 0 HG13 ILE A 33 36.354 33.594 25.814 1.00 0.00 H new ATOM 0 HG21 ILE A 33 34.469 35.569 28.301 1.00 0.00 H new ATOM 0 HG22 ILE A 33 35.198 37.145 27.910 1.00 0.00 H new ATOM 0 HG23 ILE A 33 34.014 36.413 26.801 1.00 0.00 H new ATOM 0 HD11 ILE A 33 34.456 32.323 26.707 1.00 0.00 H new ATOM 0 HD12 ILE A 33 35.409 33.028 28.035 1.00 0.00 H new ATOM 0 HD13 ILE A 33 33.864 33.771 27.555 1.00 0.00 H new ATOM 548 N LYS A 34 38.015 38.131 26.435 1.00 0.00 N ATOM 549 CA LYS A 34 38.434 39.491 26.823 1.00 0.00 C ATOM 550 C LYS A 34 38.230 40.551 25.738 1.00 0.00 C ATOM 551 O LYS A 34 38.036 41.722 26.049 1.00 0.00 O ATOM 552 CB LYS A 34 39.880 39.441 27.345 1.00 0.00 C ATOM 553 CG LYS A 34 41.013 39.675 26.325 1.00 0.00 C ATOM 554 CD LYS A 34 41.164 38.632 25.204 1.00 0.00 C ATOM 555 CE LYS A 34 42.316 39.125 24.316 1.00 0.00 C ATOM 556 NZ LYS A 34 42.519 38.324 23.088 1.00 0.00 N1+ ATOM 0 H LYS A 34 38.764 37.442 26.503 1.00 0.00 H new ATOM 0 HA LYS A 34 37.773 39.822 27.623 1.00 0.00 H new ATOM 0 HB2 LYS A 34 39.979 40.186 28.134 1.00 0.00 H new ATOM 0 HB3 LYS A 34 40.038 38.466 27.806 1.00 0.00 H new ATOM 0 HG2 LYS A 34 40.858 40.650 25.863 1.00 0.00 H new ATOM 0 HG3 LYS A 34 41.955 39.727 26.870 1.00 0.00 H new ATOM 0 HD2 LYS A 34 41.383 37.647 25.615 1.00 0.00 H new ATOM 0 HD3 LYS A 34 40.242 38.540 24.630 1.00 0.00 H new ATOM 0 HE2 LYS A 34 42.125 40.160 24.034 1.00 0.00 H new ATOM 0 HE3 LYS A 34 43.238 39.118 24.898 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 43.417 38.597 22.640 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 42.547 37.314 23.333 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 41.736 38.498 22.426 1.00 0.00 H new ATOM 570 N GLU A 35 38.226 40.140 24.471 1.00 0.00 N ATOM 571 CA GLU A 35 37.901 41.008 23.329 1.00 0.00 C ATOM 572 C GLU A 35 36.409 41.361 23.265 1.00 0.00 C ATOM 573 O GLU A 35 36.050 42.508 22.997 1.00 0.00 O ATOM 574 CB GLU A 35 38.277 40.317 22.006 1.00 0.00 C ATOM 575 CG GLU A 35 39.779 40.273 21.762 1.00 0.00 C ATOM 576 CD GLU A 35 40.097 39.294 20.630 1.00 0.00 C ATOM 577 OE1 GLU A 35 39.648 39.522 19.472 1.00 0.00 O ATOM 578 OE2 GLU A 35 40.811 38.303 20.907 1.00 0.00 O1- ATOM 0 H GLU A 35 38.451 39.183 24.200 1.00 0.00 H new ATOM 0 HA GLU A 35 38.475 41.924 23.470 1.00 0.00 H new ATOM 0 HB2 GLU A 35 37.886 39.300 22.010 1.00 0.00 H new ATOM 0 HB3 GLU A 35 37.796 40.840 21.180 1.00 0.00 H new ATOM 0 HG2 GLU A 35 40.143 41.268 21.506 1.00 0.00 H new ATOM 0 HG3 GLU A 35 40.295 39.969 22.673 1.00 0.00 H new ATOM 585 N TYR A 36 35.533 40.396 23.550 1.00 0.00 N ATOM 586 CA TYR A 36 34.100 40.505 23.279 1.00 0.00 C ATOM 587 C TYR A 36 33.401 41.445 24.259 1.00 0.00 C ATOM 588 O TYR A 36 32.585 42.284 23.870 1.00 0.00 O ATOM 589 CB TYR A 36 33.501 39.097 23.319 1.00 0.00 C ATOM 590 CG TYR A 36 32.032 39.064 22.977 1.00 0.00 C ATOM 591 CD1 TYR A 36 31.628 39.201 21.636 1.00 0.00 C ATOM 592 CD2 TYR A 36 31.077 38.923 23.998 1.00 0.00 C ATOM 593 CE1 TYR A 36 30.258 39.213 21.313 1.00 0.00 C ATOM 594 CE2 TYR A 36 29.708 38.935 23.677 1.00 0.00 C ATOM 595 CZ TYR A 36 29.292 39.083 22.332 1.00 0.00 C ATOM 596 OH TYR A 36 27.972 39.071 22.002 1.00 0.00 O ATOM 0 H TYR A 36 35.801 39.510 23.979 1.00 0.00 H new ATOM 0 HA TYR A 36 33.949 40.943 22.292 1.00 0.00 H new ATOM 0 HB2 TYR A 36 34.044 38.459 22.622 1.00 0.00 H new ATOM 0 HB3 TYR A 36 33.645 38.676 24.314 1.00 0.00 H new ATOM 0 HD1 TYR A 36 32.368 39.297 20.855 1.00 0.00 H new ATOM 0 HD2 TYR A 36 31.393 38.806 25.024 1.00 0.00 H new ATOM 0 HE1 TYR A 36 29.947 39.322 20.285 1.00 0.00 H new ATOM 0 HE2 TYR A 36 28.971 38.831 24.460 1.00 0.00 H new ATOM 0 HH TYR A 36 27.862 38.690 21.106 1.00 0.00 H new ATOM 606 N ILE A 37 33.784 41.333 25.532 1.00 0.00 N ATOM 607 CA ILE A 37 33.355 42.215 26.629 1.00 0.00 C ATOM 608 C ILE A 37 33.956 43.638 26.547 1.00 0.00 C ATOM 609 O ILE A 37 33.374 44.566 27.109 1.00 0.00 O ATOM 610 CB ILE A 37 33.628 41.501 27.974 1.00 0.00 C ATOM 611 CG1 ILE A 37 32.586 40.375 28.170 1.00 0.00 C ATOM 612 CG2 ILE A 37 33.575 42.425 29.194 1.00 0.00 C ATOM 613 CD1 ILE A 37 33.157 39.009 27.835 1.00 0.00 C ATOM 0 H ILE A 37 34.424 40.602 25.843 1.00 0.00 H new ATOM 0 HA ILE A 37 32.283 42.391 26.540 1.00 0.00 H new ATOM 0 HB ILE A 37 34.645 41.114 27.912 1.00 0.00 H new ATOM 0 HG12 ILE A 37 32.237 40.379 29.203 1.00 0.00 H new ATOM 0 HG13 ILE A 37 31.718 40.570 27.540 1.00 0.00 H new ATOM 0 HG21 ILE A 37 33.777 41.848 30.096 1.00 0.00 H new ATOM 0 HG22 ILE A 37 34.325 43.209 29.089 1.00 0.00 H new ATOM 0 HG23 ILE A 37 32.585 42.876 29.266 1.00 0.00 H new ATOM 0 HD11 ILE A 37 32.392 38.248 27.986 1.00 0.00 H new ATOM 0 HD12 ILE A 37 33.481 38.995 26.794 1.00 0.00 H new ATOM 0 HD13 ILE A 37 34.008 38.802 28.483 1.00 0.00 H new ATOM 625 N GLY A 38 35.069 43.839 25.829 1.00 0.00 N ATOM 626 CA GLY A 38 35.586 45.180 25.500 1.00 0.00 C ATOM 627 C GLY A 38 37.069 45.400 25.807 1.00 0.00 C ATOM 628 O GLY A 38 37.408 46.252 26.629 1.00 0.00 O ATOM 0 H GLY A 38 35.639 43.078 25.458 1.00 0.00 H new ATOM 0 HA2 GLY A 38 35.420 45.366 24.439 1.00 0.00 H new ATOM 0 HA3 GLY A 38 35.004 45.921 26.048 1.00 0.00 H new ATOM 682 N VAL A 42 42.066 38.820 31.176 1.00 0.00 N ATOM 683 CA VAL A 42 41.371 37.506 31.290 1.00 0.00 C ATOM 684 C VAL A 42 41.054 37.091 32.739 1.00 0.00 C ATOM 685 O VAL A 42 40.126 36.314 32.957 1.00 0.00 O ATOM 686 CB VAL A 42 42.143 36.395 30.533 1.00 0.00 C ATOM 687 CG1 VAL A 42 41.566 34.991 30.679 1.00 0.00 C ATOM 688 CG2 VAL A 42 42.224 36.726 29.043 1.00 0.00 C ATOM 0 HA VAL A 42 40.402 37.640 30.809 1.00 0.00 H new ATOM 0 HB VAL A 42 43.128 36.380 31.000 1.00 0.00 H new ATOM 0 HG11 VAL A 42 42.176 34.286 30.114 1.00 0.00 H new ATOM 0 HG12 VAL A 42 41.564 34.706 31.731 1.00 0.00 H new ATOM 0 HG13 VAL A 42 40.545 34.976 30.297 1.00 0.00 H new ATOM 0 HG21 VAL A 42 42.769 35.937 28.524 1.00 0.00 H new ATOM 0 HG22 VAL A 42 41.217 36.803 28.632 1.00 0.00 H new ATOM 0 HG23 VAL A 42 42.744 37.675 28.909 1.00 0.00 H new ATOM 698 N VAL A 43 41.747 37.640 33.744 1.00 0.00 N ATOM 699 CA VAL A 43 41.707 37.192 35.160 1.00 0.00 C ATOM 700 C VAL A 43 40.288 37.003 35.740 1.00 0.00 C ATOM 701 O VAL A 43 39.980 35.954 36.308 1.00 0.00 O ATOM 702 CB VAL A 43 42.517 38.175 36.042 1.00 0.00 C ATOM 703 CG1 VAL A 43 42.563 37.742 37.513 1.00 0.00 C ATOM 704 CG2 VAL A 43 43.974 38.275 35.562 1.00 0.00 C ATOM 0 H VAL A 43 42.373 38.433 33.600 1.00 0.00 H new ATOM 0 HA VAL A 43 42.157 36.199 35.170 1.00 0.00 H new ATOM 0 HB VAL A 43 42.005 39.133 35.955 1.00 0.00 H new ATOM 0 HG11 VAL A 43 43.143 38.465 38.087 1.00 0.00 H new ATOM 0 HG12 VAL A 43 41.549 37.693 37.910 1.00 0.00 H new ATOM 0 HG13 VAL A 43 43.030 36.760 37.589 1.00 0.00 H new ATOM 0 HG21 VAL A 43 44.520 38.971 36.199 1.00 0.00 H new ATOM 0 HG22 VAL A 43 44.443 37.292 35.614 1.00 0.00 H new ATOM 0 HG23 VAL A 43 43.994 38.632 34.532 1.00 0.00 H new ATOM 714 N GLN A 44 39.416 37.997 35.559 1.00 0.00 N ATOM 715 CA GLN A 44 37.996 38.012 35.972 1.00 0.00 C ATOM 716 C GLN A 44 37.137 37.027 35.161 1.00 0.00 C ATOM 717 O GLN A 44 36.230 36.397 35.709 1.00 0.00 O ATOM 718 CB GLN A 44 37.346 39.421 35.901 1.00 0.00 C ATOM 719 CG GLN A 44 38.252 40.630 35.602 1.00 0.00 C ATOM 720 CD GLN A 44 39.019 40.512 34.291 1.00 0.00 C ATOM 721 OE1 GLN A 44 40.225 40.692 34.243 1.00 0.00 O ATOM 722 NE2 GLN A 44 38.432 40.004 33.239 1.00 0.00 N ATOM 0 H GLN A 44 39.688 38.864 35.096 1.00 0.00 H new ATOM 0 HA GLN A 44 38.017 37.698 37.016 1.00 0.00 H new ATOM 0 HB2 GLN A 44 36.570 39.391 35.137 1.00 0.00 H new ATOM 0 HB3 GLN A 44 36.849 39.606 36.853 1.00 0.00 H new ATOM 0 HG2 GLN A 44 37.641 41.532 35.575 1.00 0.00 H new ATOM 0 HG3 GLN A 44 38.963 40.751 36.419 1.00 0.00 H new ATOM 0 HE21 GLN A 44 37.425 39.841 33.246 1.00 0.00 H new ATOM 0 HE22 GLN A 44 38.981 39.771 32.411 1.00 0.00 H new ATOM 731 N ILE A 45 37.404 36.871 33.857 1.00 0.00 N ATOM 732 CA ILE A 45 36.720 35.868 33.019 1.00 0.00 C ATOM 733 C ILE A 45 37.075 34.459 33.494 1.00 0.00 C ATOM 734 O ILE A 45 36.211 33.593 33.540 1.00 0.00 O ATOM 735 CB ILE A 45 37.064 36.040 31.519 1.00 0.00 C ATOM 736 CG1 ILE A 45 36.595 37.407 30.977 1.00 0.00 C ATOM 737 CG2 ILE A 45 36.425 34.924 30.668 1.00 0.00 C ATOM 738 CD1 ILE A 45 37.395 37.895 29.769 1.00 0.00 C ATOM 0 H ILE A 45 38.093 37.430 33.354 1.00 0.00 H new ATOM 0 HA ILE A 45 35.646 36.021 33.124 1.00 0.00 H new ATOM 0 HB ILE A 45 38.150 35.981 31.443 1.00 0.00 H new ATOM 0 HG12 ILE A 45 35.543 37.337 30.701 1.00 0.00 H new ATOM 0 HG13 ILE A 45 36.667 38.148 31.773 1.00 0.00 H new ATOM 0 HG21 ILE A 45 36.684 35.072 29.620 1.00 0.00 H new ATOM 0 HG22 ILE A 45 36.797 33.955 31.001 1.00 0.00 H new ATOM 0 HG23 ILE A 45 35.341 34.955 30.781 1.00 0.00 H new ATOM 0 HD11 ILE A 45 37.009 38.861 29.443 1.00 0.00 H new ATOM 0 HD12 ILE A 45 38.444 37.998 30.045 1.00 0.00 H new ATOM 0 HD13 ILE A 45 37.303 37.175 28.956 1.00 0.00 H new ATOM 750 N ARG A 46 38.324 34.235 33.903 1.00 0.00 N ATOM 751 CA ARG A 46 38.844 32.926 34.331 1.00 0.00 C ATOM 752 C ARG A 46 38.039 32.323 35.492 1.00 0.00 C ATOM 753 O ARG A 46 37.814 31.110 35.511 1.00 0.00 O ATOM 754 CB ARG A 46 40.329 33.109 34.724 1.00 0.00 C ATOM 755 CG ARG A 46 41.336 32.156 34.076 1.00 0.00 C ATOM 756 CD ARG A 46 40.981 30.680 34.276 1.00 0.00 C ATOM 757 NE ARG A 46 42.193 29.847 34.259 1.00 0.00 N ATOM 758 CZ ARG A 46 42.396 28.700 34.878 1.00 0.00 C ATOM 759 NH1 ARG A 46 41.484 28.054 35.541 1.00 0.00 N1+ ATOM 760 NH2 ARG A 46 43.578 28.175 34.845 1.00 0.00 N ATOM 0 H ARG A 46 39.024 34.975 33.949 1.00 0.00 H new ATOM 0 HA ARG A 46 38.749 32.220 33.506 1.00 0.00 H new ATOM 0 HB2 ARG A 46 40.622 34.130 34.480 1.00 0.00 H new ATOM 0 HB3 ARG A 46 40.410 33.004 35.806 1.00 0.00 H new ATOM 0 HG2 ARG A 46 41.393 32.368 33.008 1.00 0.00 H new ATOM 0 HG3 ARG A 46 42.326 32.345 34.492 1.00 0.00 H new ATOM 0 HD2 ARG A 46 40.459 30.552 35.224 1.00 0.00 H new ATOM 0 HD3 ARG A 46 40.299 30.355 33.490 1.00 0.00 H new ATOM 0 HE ARG A 46 42.971 30.199 33.701 1.00 0.00 H new ATOM 0 HH11 ARG A 46 40.538 28.431 35.607 1.00 0.00 H new ATOM 0 HH12 ARG A 46 41.714 27.170 35.995 1.00 0.00 H new ATOM 0 HH21 ARG A 46 44.332 28.648 34.347 1.00 0.00 H new ATOM 0 HH22 ARG A 46 43.756 27.289 35.317 1.00 0.00 H new ATOM 774 N SER A 47 37.588 33.167 36.424 1.00 0.00 N ATOM 775 CA SER A 47 36.704 32.801 37.543 1.00 0.00 C ATOM 776 C SER A 47 35.225 32.721 37.146 1.00 0.00 C ATOM 777 O SER A 47 34.556 31.745 37.493 1.00 0.00 O ATOM 778 CB SER A 47 36.851 33.823 38.675 1.00 0.00 C ATOM 779 OG SER A 47 38.187 33.887 39.133 1.00 0.00 O ATOM 0 H SER A 47 37.834 34.157 36.424 1.00 0.00 H new ATOM 0 HA SER A 47 37.013 31.807 37.866 1.00 0.00 H new ATOM 0 HB2 SER A 47 36.536 34.806 38.325 1.00 0.00 H new ATOM 0 HB3 SER A 47 36.193 33.553 39.501 1.00 0.00 H new ATOM 0 HG SER A 47 38.254 34.547 39.854 1.00 0.00 H new ATOM 785 N HIS A 48 34.696 33.704 36.401 1.00 0.00 N ATOM 786 CA HIS A 48 33.275 33.720 36.005 1.00 0.00 C ATOM 787 C HIS A 48 32.918 32.627 34.996 1.00 0.00 C ATOM 788 O HIS A 48 31.827 32.072 35.081 1.00 0.00 O ATOM 789 CB HIS A 48 32.870 35.101 35.471 1.00 0.00 C ATOM 790 CG HIS A 48 31.781 35.771 36.280 1.00 0.00 C ATOM 791 ND1 HIS A 48 30.412 35.749 35.989 1.00 0.00 N ATOM 792 CD2 HIS A 48 31.972 36.483 37.431 1.00 0.00 C ATOM 793 CE1 HIS A 48 29.824 36.487 36.949 1.00 0.00 C ATOM 794 NE2 HIS A 48 30.733 36.936 37.829 1.00 0.00 N ATOM 0 H HIS A 48 35.231 34.502 36.059 1.00 0.00 H new ATOM 0 HA HIS A 48 32.705 33.507 36.909 1.00 0.00 H new ATOM 0 HB2 HIS A 48 33.748 35.747 35.456 1.00 0.00 H new ATOM 0 HB3 HIS A 48 32.533 34.997 34.440 1.00 0.00 H new ATOM 0 HD2 HIS A 48 32.913 36.657 37.932 1.00 0.00 H new ATOM 0 HE1 HIS A 48 28.765 36.690 37.004 1.00 0.00 H new ATOM 0 HE2 HIS A 48 30.540 37.512 38.649 1.00 0.00 H new ATOM 802 N ALA A 49 33.842 32.259 34.099 1.00 0.00 N ATOM 803 CA ALA A 49 33.646 31.202 33.111 1.00 0.00 C ATOM 804 C ALA A 49 33.180 29.912 33.792 1.00 0.00 C ATOM 805 O ALA A 49 32.067 29.457 33.580 1.00 0.00 O ATOM 806 CB ALA A 49 34.931 31.010 32.303 1.00 0.00 C ATOM 0 H ALA A 49 34.761 32.698 34.043 1.00 0.00 H new ATOM 0 HA ALA A 49 32.859 31.489 32.414 1.00 0.00 H new ATOM 0 HB1 ALA A 49 34.783 30.221 31.566 1.00 0.00 H new ATOM 0 HB2 ALA A 49 35.183 31.940 31.793 1.00 0.00 H new ATOM 0 HB3 ALA A 49 35.744 30.732 32.973 1.00 0.00 H new ATOM 812 N GLN A 50 33.966 29.385 34.721 1.00 0.00 N ATOM 813 CA GLN A 50 33.645 28.218 35.545 1.00 0.00 C ATOM 814 C GLN A 50 32.216 28.201 36.133 1.00 0.00 C ATOM 815 O GLN A 50 31.636 27.128 36.310 1.00 0.00 O ATOM 816 CB GLN A 50 34.701 28.232 36.655 1.00 0.00 C ATOM 817 CG GLN A 50 35.083 26.831 37.131 1.00 0.00 C ATOM 818 CD GLN A 50 36.330 26.813 38.021 1.00 0.00 C ATOM 819 OE1 GLN A 50 36.876 27.838 38.431 1.00 0.00 O ATOM 820 NE2 GLN A 50 36.843 25.645 38.321 1.00 0.00 N ATOM 0 H GLN A 50 34.885 29.773 34.933 1.00 0.00 H new ATOM 0 HA GLN A 50 33.663 27.318 34.931 1.00 0.00 H new ATOM 0 HB2 GLN A 50 35.593 28.743 36.294 1.00 0.00 H new ATOM 0 HB3 GLN A 50 34.324 28.807 37.501 1.00 0.00 H new ATOM 0 HG2 GLN A 50 34.246 26.401 37.681 1.00 0.00 H new ATOM 0 HG3 GLN A 50 35.255 26.194 36.263 1.00 0.00 H new ATOM 0 HE21 GLN A 50 36.397 24.791 37.986 1.00 0.00 H new ATOM 0 HE22 GLN A 50 37.688 25.590 38.890 1.00 0.00 H new ATOM 829 N LYS A 51 31.596 29.369 36.373 1.00 0.00 N ATOM 830 CA LYS A 51 30.187 29.468 36.779 1.00 0.00 C ATOM 831 C LYS A 51 29.188 28.998 35.719 1.00 0.00 C ATOM 832 O LYS A 51 28.221 28.342 36.107 1.00 0.00 O ATOM 833 CB LYS A 51 29.866 30.908 37.216 1.00 0.00 C ATOM 834 CG LYS A 51 28.816 30.979 38.334 1.00 0.00 C ATOM 835 CD LYS A 51 29.323 30.370 39.650 1.00 0.00 C ATOM 836 CE LYS A 51 28.751 31.113 40.860 1.00 0.00 C ATOM 837 NZ LYS A 51 29.187 30.477 42.124 1.00 0.00 N1+ ATOM 0 H LYS A 51 32.061 30.273 36.290 1.00 0.00 H new ATOM 0 HA LYS A 51 30.068 28.781 37.617 1.00 0.00 H new ATOM 0 HB2 LYS A 51 30.782 31.391 37.555 1.00 0.00 H new ATOM 0 HB3 LYS A 51 29.509 31.472 36.354 1.00 0.00 H new ATOM 0 HG2 LYS A 51 28.537 32.019 38.502 1.00 0.00 H new ATOM 0 HG3 LYS A 51 27.915 30.454 38.017 1.00 0.00 H new ATOM 0 HD2 LYS A 51 29.041 29.318 39.699 1.00 0.00 H new ATOM 0 HD3 LYS A 51 30.412 30.410 39.677 1.00 0.00 H new ATOM 0 HE2 LYS A 51 29.076 32.153 40.840 1.00 0.00 H new ATOM 0 HE3 LYS A 51 27.662 31.118 40.807 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 28.787 30.998 42.931 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 28.855 29.492 42.149 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 30.225 30.494 42.181 1.00 0.00 H new ATOM 851 N TYR A 52 29.416 29.241 34.417 1.00 0.00 N ATOM 852 CA TYR A 52 28.560 28.667 33.363 1.00 0.00 C ATOM 853 C TYR A 52 28.554 27.133 33.483 1.00 0.00 C ATOM 854 O TYR A 52 27.504 26.499 33.433 1.00 0.00 O ATOM 855 CB TYR A 52 28.985 29.108 31.937 1.00 0.00 C ATOM 856 CG TYR A 52 29.824 28.118 31.134 1.00 0.00 C ATOM 857 CD1 TYR A 52 31.217 28.280 31.043 1.00 0.00 C ATOM 858 CD2 TYR A 52 29.232 26.988 30.537 1.00 0.00 C ATOM 859 CE1 TYR A 52 32.031 27.285 30.491 1.00 0.00 C ATOM 860 CE2 TYR A 52 30.039 26.010 29.918 1.00 0.00 C ATOM 861 CZ TYR A 52 31.444 26.148 29.906 1.00 0.00 C ATOM 862 OH TYR A 52 32.233 25.205 29.333 1.00 0.00 O ATOM 0 H TYR A 52 30.177 29.825 34.071 1.00 0.00 H new ATOM 0 HA TYR A 52 27.551 29.051 33.512 1.00 0.00 H new ATOM 0 HB2 TYR A 52 28.083 29.330 31.367 1.00 0.00 H new ATOM 0 HB3 TYR A 52 29.546 30.039 32.022 1.00 0.00 H new ATOM 0 HD1 TYR A 52 31.668 29.191 31.407 1.00 0.00 H new ATOM 0 HD2 TYR A 52 28.159 26.870 30.553 1.00 0.00 H new ATOM 0 HE1 TYR A 52 33.106 27.389 30.514 1.00 0.00 H new ATOM 0 HE2 TYR A 52 29.580 25.151 29.451 1.00 0.00 H new ATOM 0 HH TYR A 52 31.674 24.484 28.976 1.00 0.00 H new ATOM 872 N PHE A 53 29.735 26.538 33.692 1.00 0.00 N ATOM 873 CA PHE A 53 29.945 25.091 33.712 1.00 0.00 C ATOM 874 C PHE A 53 29.216 24.435 34.895 1.00 0.00 C ATOM 875 O PHE A 53 28.477 23.465 34.705 1.00 0.00 O ATOM 876 CB PHE A 53 31.460 24.840 33.731 1.00 0.00 C ATOM 877 CG PHE A 53 31.893 23.393 33.606 1.00 0.00 C ATOM 878 CD1 PHE A 53 32.003 22.800 32.335 1.00 0.00 C ATOM 879 CD2 PHE A 53 32.266 22.660 34.749 1.00 0.00 C ATOM 880 CE1 PHE A 53 32.499 21.490 32.205 1.00 0.00 C ATOM 881 CE2 PHE A 53 32.769 21.352 34.618 1.00 0.00 C ATOM 882 CZ PHE A 53 32.894 20.768 33.346 1.00 0.00 C ATOM 0 H PHE A 53 30.592 27.067 33.856 1.00 0.00 H new ATOM 0 HA PHE A 53 29.518 24.629 32.822 1.00 0.00 H new ATOM 0 HB2 PHE A 53 31.913 25.406 32.917 1.00 0.00 H new ATOM 0 HB3 PHE A 53 31.863 25.241 34.661 1.00 0.00 H new ATOM 0 HD1 PHE A 53 31.706 23.352 31.456 1.00 0.00 H new ATOM 0 HD2 PHE A 53 32.166 23.103 35.729 1.00 0.00 H new ATOM 0 HE1 PHE A 53 32.577 21.038 31.227 1.00 0.00 H new ATOM 0 HE2 PHE A 53 33.060 20.796 35.497 1.00 0.00 H new ATOM 0 HZ PHE A 53 33.292 19.769 33.245 1.00 0.00 H new