USER MOD reduce.3.24.130724 H: found=0, std=0, add=330, rem=0, adj=7 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= -0.0155 X(o=-0.015,f=-0.015) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 HIS : no HD1:sc= 0.013 X(o=0.013,f=-0.42) USER MOD Single : A 28 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.0365) USER MOD Single : A 31 LYS NZ :NH3+ -175:sc= 1.3 (180deg=1.19) USER MOD Single : A 32 LYS NZ :NH3+ -166:sc= 0.92 (180deg=0.566) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 TYR OH : rot 180:sc=-0.000925 USER MOD Single : A 44 GLN : amide:sc= -0.433 X(o=-0.43,f=-0.021) 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=-0.42) USER MOD Single : A 50 GLN : amide:sc= 0 X(o=0,f=-0.46) 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 29.747 42.754 36.236 1.00 0.00 N ATOM 185 CA THR A 12 28.392 43.141 36.666 1.00 0.00 C ATOM 186 C THR A 12 27.385 42.049 36.257 1.00 0.00 C ATOM 187 O THR A 12 27.605 41.338 35.273 1.00 0.00 O ATOM 188 CB THR A 12 27.969 44.555 36.184 1.00 0.00 C ATOM 189 OG1 THR A 12 27.166 44.529 35.024 1.00 0.00 O ATOM 190 CG2 THR A 12 29.110 45.532 35.898 1.00 0.00 C ATOM 0 HA THR A 12 28.400 43.217 37.753 1.00 0.00 H new ATOM 0 HB THR A 12 27.412 44.914 37.049 1.00 0.00 H new ATOM 0 HG1 THR A 12 26.930 45.445 34.769 1.00 0.00 H new ATOM 0 HG21 THR A 12 28.698 46.486 35.569 1.00 0.00 H new ATOM 0 HG22 THR A 12 29.695 45.683 36.805 1.00 0.00 H new ATOM 0 HG23 THR A 12 29.751 45.124 35.116 1.00 0.00 H new ATOM 198 N ASP A 13 26.278 41.886 36.989 1.00 0.00 N ATOM 199 CA ASP A 13 25.295 40.798 36.778 1.00 0.00 C ATOM 200 C ASP A 13 24.502 40.862 35.450 1.00 0.00 C ATOM 201 O ASP A 13 23.708 39.964 35.163 1.00 0.00 O ATOM 202 CB ASP A 13 24.365 40.660 38.000 1.00 0.00 C ATOM 203 CG ASP A 13 23.443 41.846 38.313 1.00 0.00 C ATOM 204 OD1 ASP A 13 23.319 42.804 37.515 1.00 0.00 O ATOM 205 OD2 ASP A 13 22.835 41.837 39.408 1.00 0.00 O1- ATOM 0 H ASP A 13 26.029 42.510 37.757 1.00 0.00 H new ATOM 0 HA ASP A 13 25.892 39.892 36.676 1.00 0.00 H new ATOM 0 HB2 ASP A 13 23.743 39.777 37.854 1.00 0.00 H new ATOM 0 HB3 ASP A 13 24.984 40.472 38.877 1.00 0.00 H new ATOM 210 N ALA A 14 24.711 41.896 34.628 1.00 0.00 N ATOM 211 CA ALA A 14 24.252 42.000 33.235 1.00 0.00 C ATOM 212 C ALA A 14 25.413 41.908 32.222 1.00 0.00 C ATOM 213 O ALA A 14 25.187 41.644 31.040 1.00 0.00 O ATOM 214 CB ALA A 14 23.516 43.332 33.060 1.00 0.00 C ATOM 0 H ALA A 14 25.228 42.722 34.928 1.00 0.00 H new ATOM 0 HA ALA A 14 23.588 41.159 33.034 1.00 0.00 H new ATOM 0 HB1 ALA A 14 23.169 43.424 32.031 1.00 0.00 H new ATOM 0 HB2 ALA A 14 22.661 43.367 33.735 1.00 0.00 H new ATOM 0 HB3 ALA A 14 24.193 44.155 33.289 1.00 0.00 H new ATOM 220 N GLU A 15 26.658 42.114 32.657 1.00 0.00 N ATOM 221 CA GLU A 15 27.854 42.069 31.809 1.00 0.00 C ATOM 222 C GLU A 15 28.275 40.608 31.577 1.00 0.00 C ATOM 223 O GLU A 15 28.753 40.245 30.500 1.00 0.00 O ATOM 224 CB GLU A 15 28.955 42.885 32.516 1.00 0.00 C ATOM 225 CG GLU A 15 30.211 43.160 31.677 1.00 0.00 C ATOM 226 CD GLU A 15 30.454 44.656 31.454 1.00 0.00 C ATOM 227 OE1 GLU A 15 31.593 45.125 31.685 1.00 0.00 O ATOM 228 OE2 GLU A 15 29.532 45.389 31.031 1.00 0.00 O1- ATOM 0 H GLU A 15 26.869 42.322 33.633 1.00 0.00 H new ATOM 0 HA GLU A 15 27.663 42.501 30.827 1.00 0.00 H new ATOM 0 HB2 GLU A 15 28.532 43.839 32.830 1.00 0.00 H new ATOM 0 HB3 GLU A 15 29.252 42.355 33.421 1.00 0.00 H new ATOM 0 HG2 GLU A 15 31.078 42.725 32.174 1.00 0.00 H new ATOM 0 HG3 GLU A 15 30.115 42.663 30.712 1.00 0.00 H new ATOM 235 N HIS A 16 28.005 39.730 32.556 1.00 0.00 N ATOM 236 CA HIS A 16 28.282 38.291 32.473 1.00 0.00 C ATOM 237 C HIS A 16 27.596 37.640 31.264 1.00 0.00 C ATOM 238 O HIS A 16 28.165 36.754 30.626 1.00 0.00 O ATOM 239 CB HIS A 16 27.898 37.584 33.796 1.00 0.00 C ATOM 240 CG HIS A 16 26.634 36.754 33.750 1.00 0.00 C ATOM 241 ND1 HIS A 16 25.342 37.281 33.824 1.00 0.00 N ATOM 242 CD2 HIS A 16 26.544 35.419 33.447 1.00 0.00 C ATOM 243 CE1 HIS A 16 24.511 36.275 33.530 1.00 0.00 C ATOM 244 NE2 HIS A 16 25.206 35.147 33.309 1.00 0.00 N ATOM 0 H HIS A 16 27.581 40.007 33.441 1.00 0.00 H new ATOM 0 HA HIS A 16 29.355 38.170 32.323 1.00 0.00 H new ATOM 0 HB2 HIS A 16 28.724 36.939 34.096 1.00 0.00 H new ATOM 0 HB3 HIS A 16 27.786 38.341 34.573 1.00 0.00 H new ATOM 0 HD2 HIS A 16 27.362 34.722 33.339 1.00 0.00 H new ATOM 0 HE1 HIS A 16 23.435 36.358 33.478 1.00 0.00 H new ATOM 0 HE2 HIS A 16 24.805 34.238 33.077 1.00 0.00 H new ATOM 252 N ALA A 17 26.408 38.131 30.906 1.00 0.00 N ATOM 253 CA ALA A 17 25.634 37.667 29.761 1.00 0.00 C ATOM 254 C ALA A 17 26.433 37.736 28.445 1.00 0.00 C ATOM 255 O ALA A 17 26.213 36.899 27.570 1.00 0.00 O ATOM 256 CB ALA A 17 24.358 38.513 29.687 1.00 0.00 C ATOM 0 H ALA A 17 25.948 38.882 31.421 1.00 0.00 H new ATOM 0 HA ALA A 17 25.385 36.614 29.895 1.00 0.00 H new ATOM 0 HB1 ALA A 17 23.756 38.189 28.838 1.00 0.00 H new ATOM 0 HB2 ALA A 17 23.786 38.389 30.606 1.00 0.00 H new ATOM 0 HB3 ALA A 17 24.624 39.563 29.564 1.00 0.00 H new ATOM 262 N LYS A 18 27.391 38.670 28.313 1.00 0.00 N ATOM 263 CA LYS A 18 28.279 38.771 27.146 1.00 0.00 C ATOM 264 C LYS A 18 29.385 37.706 27.157 1.00 0.00 C ATOM 265 O LYS A 18 29.698 37.119 26.127 1.00 0.00 O ATOM 266 CB LYS A 18 28.842 40.179 27.077 1.00 0.00 C ATOM 267 CG LYS A 18 27.713 41.168 26.743 1.00 0.00 C ATOM 268 CD LYS A 18 28.342 42.545 26.652 1.00 0.00 C ATOM 269 CE LYS A 18 27.333 43.611 26.211 1.00 0.00 C ATOM 270 NZ LYS A 18 27.877 44.982 26.370 1.00 0.00 N1+ ATOM 0 H LYS A 18 27.571 39.382 29.021 1.00 0.00 H new ATOM 0 HA LYS A 18 27.698 38.574 26.245 1.00 0.00 H new ATOM 0 HB2 LYS A 18 29.303 40.445 28.028 1.00 0.00 H new ATOM 0 HB3 LYS A 18 29.623 40.233 26.319 1.00 0.00 H new ATOM 0 HG2 LYS A 18 27.232 40.901 25.802 1.00 0.00 H new ATOM 0 HG3 LYS A 18 26.941 41.147 27.513 1.00 0.00 H new ATOM 0 HD2 LYS A 18 28.757 42.818 27.622 1.00 0.00 H new ATOM 0 HD3 LYS A 18 29.172 42.518 25.946 1.00 0.00 H new ATOM 0 HE2 LYS A 18 27.062 43.446 25.168 1.00 0.00 H new ATOM 0 HE3 LYS A 18 26.420 43.512 26.797 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 27.166 45.676 26.062 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 28.112 45.148 27.369 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 28.735 45.085 25.791 1.00 0.00 H new ATOM 284 N PHE A 19 29.939 37.379 28.324 1.00 0.00 N ATOM 285 CA PHE A 19 30.895 36.263 28.492 1.00 0.00 C ATOM 286 C PHE A 19 30.277 34.937 28.036 1.00 0.00 C ATOM 287 O PHE A 19 30.936 34.155 27.350 1.00 0.00 O ATOM 288 CB PHE A 19 31.439 36.234 29.944 1.00 0.00 C ATOM 289 CG PHE A 19 31.101 35.045 30.847 1.00 0.00 C ATOM 290 CD1 PHE A 19 30.467 35.278 32.082 1.00 0.00 C ATOM 291 CD2 PHE A 19 31.405 33.710 30.504 1.00 0.00 C ATOM 292 CE1 PHE A 19 30.033 34.219 32.889 1.00 0.00 C ATOM 293 CE2 PHE A 19 30.930 32.650 31.286 1.00 0.00 C ATOM 294 CZ PHE A 19 30.228 32.901 32.469 1.00 0.00 C ATOM 0 H PHE A 19 29.742 37.879 29.191 1.00 0.00 H new ATOM 0 HA PHE A 19 31.757 36.423 27.844 1.00 0.00 H new ATOM 0 HB2 PHE A 19 32.525 36.305 29.888 1.00 0.00 H new ATOM 0 HB3 PHE A 19 31.086 37.136 30.444 1.00 0.00 H new ATOM 0 HD1 PHE A 19 30.312 36.294 32.414 1.00 0.00 H new ATOM 0 HD2 PHE A 19 32.008 33.505 29.632 1.00 0.00 H new ATOM 0 HE1 PHE A 19 29.549 34.421 33.833 1.00 0.00 H new ATOM 0 HE2 PHE A 19 31.107 31.632 30.973 1.00 0.00 H new ATOM 0 HZ PHE A 19 29.839 32.081 33.054 1.00 0.00 H new ATOM 304 N VAL A 20 28.993 34.743 28.343 1.00 0.00 N ATOM 305 CA VAL A 20 28.198 33.553 27.991 1.00 0.00 C ATOM 306 C VAL A 20 28.050 33.381 26.469 1.00 0.00 C ATOM 307 O VAL A 20 27.792 32.274 25.989 1.00 0.00 O ATOM 308 CB VAL A 20 26.854 33.623 28.751 1.00 0.00 C ATOM 309 CG1 VAL A 20 25.780 32.637 28.291 1.00 0.00 C ATOM 310 CG2 VAL A 20 27.084 33.382 30.250 1.00 0.00 C ATOM 0 H VAL A 20 28.453 35.434 28.864 1.00 0.00 H new ATOM 0 HA VAL A 20 28.718 32.649 28.307 1.00 0.00 H new ATOM 0 HB VAL A 20 26.480 34.624 28.534 1.00 0.00 H new ATOM 0 HG11 VAL A 20 24.880 32.773 28.891 1.00 0.00 H new ATOM 0 HG12 VAL A 20 25.547 32.817 27.241 1.00 0.00 H new ATOM 0 HG13 VAL A 20 26.146 31.618 28.412 1.00 0.00 H new ATOM 0 HG21 VAL A 20 26.131 33.433 30.777 1.00 0.00 H new ATOM 0 HG22 VAL A 20 27.527 32.397 30.396 1.00 0.00 H new ATOM 0 HG23 VAL A 20 27.757 34.145 30.642 1.00 0.00 H new ATOM 320 N GLU A 21 28.305 34.428 25.679 1.00 0.00 N ATOM 321 CA GLU A 21 28.297 34.379 24.216 1.00 0.00 C ATOM 322 C GLU A 21 29.585 33.823 23.654 1.00 0.00 C ATOM 323 O GLU A 21 29.535 32.927 22.818 1.00 0.00 O ATOM 324 CB GLU A 21 28.143 35.778 23.601 1.00 0.00 C ATOM 325 CG GLU A 21 26.931 36.525 24.136 1.00 0.00 C ATOM 326 CD GLU A 21 25.609 36.052 23.520 1.00 0.00 C ATOM 327 OE1 GLU A 21 25.634 35.458 22.412 1.00 0.00 O ATOM 328 OE2 GLU A 21 24.538 36.377 24.087 1.00 0.00 O1- ATOM 0 H GLU A 21 28.527 35.353 26.048 1.00 0.00 H new ATOM 0 HA GLU A 21 27.453 33.737 23.963 1.00 0.00 H new ATOM 0 HB2 GLU A 21 29.042 36.360 23.804 1.00 0.00 H new ATOM 0 HB3 GLU A 21 28.060 35.687 22.518 1.00 0.00 H new ATOM 0 HG2 GLU A 21 26.885 36.402 25.218 1.00 0.00 H new ATOM 0 HG3 GLU A 21 27.054 37.590 23.942 1.00 0.00 H new ATOM 335 N GLY A 22 30.723 34.345 24.120 1.00 0.00 N ATOM 336 CA GLY A 22 32.052 33.953 23.662 1.00 0.00 C ATOM 337 C GLY A 22 32.312 32.452 23.811 1.00 0.00 C ATOM 338 O GLY A 22 33.106 31.889 23.061 1.00 0.00 O ATOM 0 H GLY A 22 30.743 35.066 24.841 1.00 0.00 H new ATOM 0 HA2 GLY A 22 32.169 34.235 22.616 1.00 0.00 H new ATOM 0 HA3 GLY A 22 32.803 34.505 24.227 1.00 0.00 H new ATOM 342 N LEU A 23 31.567 31.775 24.688 1.00 0.00 N ATOM 343 CA LEU A 23 31.640 30.312 24.848 1.00 0.00 C ATOM 344 C LEU A 23 31.224 29.576 23.559 1.00 0.00 C ATOM 345 O LEU A 23 31.782 28.534 23.220 1.00 0.00 O ATOM 346 CB LEU A 23 30.762 29.846 26.028 1.00 0.00 C ATOM 347 CG LEU A 23 30.718 30.762 27.262 1.00 0.00 C ATOM 348 CD1 LEU A 23 29.938 30.096 28.389 1.00 0.00 C ATOM 349 CD2 LEU A 23 32.122 31.051 27.765 1.00 0.00 C ATOM 0 H LEU A 23 30.894 32.222 25.310 1.00 0.00 H new ATOM 0 HA LEU A 23 32.680 30.062 25.059 1.00 0.00 H new ATOM 0 HB2 LEU A 23 29.743 29.718 25.663 1.00 0.00 H new ATOM 0 HB3 LEU A 23 31.113 28.864 26.346 1.00 0.00 H new ATOM 0 HG LEU A 23 30.232 31.692 26.966 1.00 0.00 H new ATOM 0 HD11 LEU A 23 29.916 30.757 29.256 1.00 0.00 H new ATOM 0 HD12 LEU A 23 28.919 29.897 28.058 1.00 0.00 H new ATOM 0 HD13 LEU A 23 30.421 29.157 28.661 1.00 0.00 H new ATOM 0 HD21 LEU A 23 32.069 31.701 28.639 1.00 0.00 H new ATOM 0 HD22 LEU A 23 32.611 30.116 28.038 1.00 0.00 H new ATOM 0 HD23 LEU A 23 32.695 31.544 26.980 1.00 0.00 H new ATOM 361 N ALA A 24 30.269 30.160 22.832 1.00 0.00 N ATOM 362 CA ALA A 24 29.750 29.702 21.548 1.00 0.00 C ATOM 363 C ALA A 24 30.496 30.284 20.322 1.00 0.00 C ATOM 364 O ALA A 24 30.196 29.890 19.192 1.00 0.00 O ATOM 365 CB ALA A 24 28.260 30.061 21.531 1.00 0.00 C ATOM 0 H ALA A 24 29.812 31.016 23.146 1.00 0.00 H new ATOM 0 HA ALA A 24 29.907 28.627 21.458 1.00 0.00 H new ATOM 0 HB1 ALA A 24 27.819 29.739 20.588 1.00 0.00 H new ATOM 0 HB2 ALA A 24 27.756 29.560 22.357 1.00 0.00 H new ATOM 0 HB3 ALA A 24 28.144 31.140 21.636 1.00 0.00 H new ATOM 371 N LEU A 25 31.446 31.213 20.517 1.00 0.00 N ATOM 372 CA LEU A 25 32.271 31.802 19.440 1.00 0.00 C ATOM 373 C LEU A 25 33.676 31.190 19.398 1.00 0.00 C ATOM 374 O LEU A 25 34.131 30.716 18.359 1.00 0.00 O ATOM 375 CB LEU A 25 32.393 33.339 19.592 1.00 0.00 C ATOM 376 CG LEU A 25 31.107 34.082 19.964 1.00 0.00 C ATOM 377 CD1 LEU A 25 31.370 35.581 20.107 1.00 0.00 C ATOM 378 CD2 LEU A 25 29.987 33.878 18.952 1.00 0.00 C ATOM 0 H LEU A 25 31.669 31.584 21.441 1.00 0.00 H new ATOM 0 HA LEU A 25 31.759 31.574 18.505 1.00 0.00 H new ATOM 0 HB2 LEU A 25 33.144 33.550 20.353 1.00 0.00 H new ATOM 0 HB3 LEU A 25 32.767 33.748 18.653 1.00 0.00 H new ATOM 0 HG LEU A 25 30.784 33.659 20.915 1.00 0.00 H new ATOM 0 HD11 LEU A 25 30.443 36.089 20.372 1.00 0.00 H new ATOM 0 HD12 LEU A 25 32.111 35.747 20.889 1.00 0.00 H new ATOM 0 HD13 LEU A 25 31.744 35.977 19.163 1.00 0.00 H new ATOM 0 HD21 LEU A 25 29.103 34.430 19.272 1.00 0.00 H new ATOM 0 HD22 LEU A 25 30.308 34.241 17.976 1.00 0.00 H new ATOM 0 HD23 LEU A 25 29.748 32.817 18.883 1.00 0.00 H new ATOM 390 N PHE A 26 34.362 31.241 20.541 1.00 0.00 N ATOM 391 CA PHE A 26 35.774 30.876 20.707 1.00 0.00 C ATOM 392 C PHE A 26 35.993 29.436 21.191 1.00 0.00 C ATOM 393 O PHE A 26 37.073 28.879 20.984 1.00 0.00 O ATOM 394 CB PHE A 26 36.405 31.843 21.716 1.00 0.00 C ATOM 395 CG PHE A 26 36.001 33.296 21.550 1.00 0.00 C ATOM 396 CD1 PHE A 26 36.281 33.999 20.364 1.00 0.00 C ATOM 397 CD2 PHE A 26 35.340 33.949 22.603 1.00 0.00 C ATOM 398 CE1 PHE A 26 35.934 35.359 20.260 1.00 0.00 C ATOM 399 CE2 PHE A 26 34.950 35.291 22.477 1.00 0.00 C ATOM 400 CZ PHE A 26 35.260 35.999 21.311 1.00 0.00 C ATOM 0 H PHE A 26 33.933 31.550 21.413 1.00 0.00 H new ATOM 0 HA PHE A 26 36.240 30.943 19.724 1.00 0.00 H new ATOM 0 HB2 PHE A 26 36.138 31.520 22.722 1.00 0.00 H new ATOM 0 HB3 PHE A 26 37.490 31.772 21.636 1.00 0.00 H new ATOM 0 HD1 PHE A 26 36.760 33.497 19.537 1.00 0.00 H new ATOM 0 HD2 PHE A 26 35.130 33.414 23.517 1.00 0.00 H new ATOM 0 HE1 PHE A 26 36.188 35.912 19.368 1.00 0.00 H new ATOM 0 HE2 PHE A 26 34.412 35.776 23.278 1.00 0.00 H new ATOM 0 HZ PHE A 26 34.981 37.038 21.220 1.00 0.00 H new ATOM 410 N HIS A 27 34.971 28.862 21.840 1.00 0.00 N ATOM 411 CA HIS A 27 34.924 27.481 22.355 1.00 0.00 C ATOM 412 C HIS A 27 36.062 27.122 23.323 1.00 0.00 C ATOM 413 O HIS A 27 37.041 26.475 22.945 1.00 0.00 O ATOM 414 CB HIS A 27 34.771 26.478 21.194 1.00 0.00 C ATOM 415 CG HIS A 27 33.763 26.890 20.154 1.00 0.00 C ATOM 416 ND1 HIS A 27 34.081 27.383 18.885 1.00 0.00 N ATOM 417 CD2 HIS A 27 32.409 26.964 20.326 1.00 0.00 C ATOM 418 CE1 HIS A 27 32.919 27.744 18.323 1.00 0.00 C ATOM 419 NE2 HIS A 27 31.899 27.498 19.168 1.00 0.00 N ATOM 0 H HIS A 27 34.109 29.372 22.031 1.00 0.00 H new ATOM 0 HA HIS A 27 34.033 27.412 22.980 1.00 0.00 H new ATOM 0 HB2 HIS A 27 35.740 26.345 20.713 1.00 0.00 H new ATOM 0 HB3 HIS A 27 34.482 25.509 21.601 1.00 0.00 H new ATOM 0 HD2 HIS A 27 31.851 26.662 21.200 1.00 0.00 H new ATOM 0 HE1 HIS A 27 32.815 28.170 17.336 1.00 0.00 H new ATOM 0 HE2 HIS A 27 30.913 27.678 18.979 1.00 0.00 H new ATOM 427 N LYS A 28 35.867 27.461 24.609 1.00 0.00 N ATOM 428 CA LYS A 28 36.706 27.037 25.749 1.00 0.00 C ATOM 429 C LYS A 28 38.102 27.683 25.755 1.00 0.00 C ATOM 430 O LYS A 28 39.127 27.020 25.926 1.00 0.00 O ATOM 431 CB LYS A 28 36.674 25.493 25.808 1.00 0.00 C ATOM 432 CG LYS A 28 36.989 24.845 27.156 1.00 0.00 C ATOM 433 CD LYS A 28 36.038 25.271 28.284 1.00 0.00 C ATOM 434 CE LYS A 28 35.958 24.212 29.388 1.00 0.00 C ATOM 435 NZ LYS A 28 37.285 23.903 29.969 1.00 0.00 N1+ ATOM 0 H LYS A 28 35.093 28.060 24.896 1.00 0.00 H new ATOM 0 HA LYS A 28 36.296 27.412 26.687 1.00 0.00 H new ATOM 0 HB2 LYS A 28 35.683 25.162 25.496 1.00 0.00 H new ATOM 0 HB3 LYS A 28 37.383 25.111 25.074 1.00 0.00 H new ATOM 0 HG2 LYS A 28 36.946 23.761 27.047 1.00 0.00 H new ATOM 0 HG3 LYS A 28 38.011 25.097 27.440 1.00 0.00 H new ATOM 0 HD2 LYS A 28 36.378 26.215 28.709 1.00 0.00 H new ATOM 0 HD3 LYS A 28 35.043 25.446 27.875 1.00 0.00 H new ATOM 0 HE2 LYS A 28 35.292 24.562 30.176 1.00 0.00 H new ATOM 0 HE3 LYS A 28 35.520 23.300 28.982 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 37.165 23.300 30.808 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 37.865 23.404 29.264 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 37.758 24.787 30.243 1.00 0.00 H new ATOM 449 N ASP A 29 38.130 29.004 25.573 1.00 0.00 N ATOM 450 CA ASP A 29 39.323 29.811 25.316 1.00 0.00 C ATOM 451 C ASP A 29 39.097 31.247 25.819 1.00 0.00 C ATOM 452 O ASP A 29 38.562 32.120 25.124 1.00 0.00 O ATOM 453 CB ASP A 29 39.633 29.784 23.812 1.00 0.00 C ATOM 454 CG ASP A 29 40.960 30.458 23.452 1.00 0.00 C ATOM 455 OD1 ASP A 29 41.314 30.474 22.258 1.00 0.00 O ATOM 456 OD2 ASP A 29 41.668 30.928 24.388 1.00 0.00 O1- ATOM 0 H ASP A 29 37.280 29.567 25.602 1.00 0.00 H new ATOM 0 HA ASP A 29 40.179 29.401 25.852 1.00 0.00 H new ATOM 0 HB2 ASP A 29 39.656 28.749 23.472 1.00 0.00 H new ATOM 0 HB3 ASP A 29 38.825 30.279 23.273 1.00 0.00 H new ATOM 461 N TRP A 30 39.448 31.502 27.079 1.00 0.00 N ATOM 462 CA TRP A 30 39.165 32.771 27.740 1.00 0.00 C ATOM 463 C TRP A 30 39.966 33.935 27.133 1.00 0.00 C ATOM 464 O TRP A 30 39.520 35.083 27.172 1.00 0.00 O ATOM 465 CB TRP A 30 39.449 32.621 29.242 1.00 0.00 C ATOM 466 CG TRP A 30 39.076 31.339 29.917 1.00 0.00 C ATOM 467 CD1 TRP A 30 39.777 30.744 30.908 1.00 0.00 C ATOM 468 CD2 TRP A 30 37.883 30.527 29.748 1.00 0.00 C ATOM 469 NE1 TRP A 30 39.104 29.628 31.364 1.00 0.00 N ATOM 470 CE2 TRP A 30 37.906 29.474 30.705 1.00 0.00 C ATOM 471 CE3 TRP A 30 36.797 30.561 28.852 1.00 0.00 C ATOM 472 CZ2 TRP A 30 36.865 28.545 30.803 1.00 0.00 C ATOM 473 CZ3 TRP A 30 35.739 29.648 28.936 1.00 0.00 C ATOM 474 CH2 TRP A 30 35.777 28.644 29.920 1.00 0.00 C ATOM 0 H TRP A 30 39.938 30.831 27.670 1.00 0.00 H new ATOM 0 HA TRP A 30 38.114 33.017 27.588 1.00 0.00 H new ATOM 0 HB2 TRP A 30 40.517 32.776 29.394 1.00 0.00 H new ATOM 0 HB3 TRP A 30 38.932 33.430 29.759 1.00 0.00 H new ATOM 0 HD1 TRP A 30 40.726 31.091 31.288 1.00 0.00 H new ATOM 0 HE1 TRP A 30 39.449 29.002 32.092 1.00 0.00 H new ATOM 0 HE3 TRP A 30 36.780 31.313 28.077 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 36.897 27.763 31.547 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 34.904 29.714 28.254 1.00 0.00 H new ATOM 0 HH2 TRP A 30 34.961 27.941 29.998 1.00 0.00 H new ATOM 485 N LYS A 31 41.086 33.612 26.469 1.00 0.00 N ATOM 486 CA LYS A 31 42.035 34.511 25.788 1.00 0.00 C ATOM 487 C LYS A 31 41.434 35.236 24.579 1.00 0.00 C ATOM 488 O LYS A 31 42.083 36.109 24.009 1.00 0.00 O ATOM 489 CB LYS A 31 43.321 33.766 25.370 1.00 0.00 C ATOM 490 CG LYS A 31 44.160 33.260 26.556 1.00 0.00 C ATOM 491 CD LYS A 31 43.719 31.904 27.130 1.00 0.00 C ATOM 492 CE LYS A 31 44.479 30.696 26.568 1.00 0.00 C ATOM 493 NZ LYS A 31 44.280 30.516 25.109 1.00 0.00 N1+ ATOM 0 H LYS A 31 41.376 32.638 26.387 1.00 0.00 H new ATOM 0 HA LYS A 31 42.285 35.274 26.525 1.00 0.00 H new ATOM 0 HB2 LYS A 31 43.050 32.918 24.741 1.00 0.00 H new ATOM 0 HB3 LYS A 31 43.934 34.431 24.762 1.00 0.00 H new ATOM 0 HG2 LYS A 31 45.200 33.183 26.239 1.00 0.00 H new ATOM 0 HG3 LYS A 31 44.123 34.004 27.352 1.00 0.00 H new ATOM 0 HD2 LYS A 31 43.845 31.924 28.213 1.00 0.00 H new ATOM 0 HD3 LYS A 31 42.655 31.770 26.935 1.00 0.00 H new ATOM 0 HE2 LYS A 31 45.543 30.816 26.772 1.00 0.00 H new ATOM 0 HE3 LYS A 31 44.154 29.795 27.088 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 44.746 29.639 24.801 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 43.262 30.458 24.902 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 44.691 31.324 24.600 1.00 0.00 H new ATOM 507 N LYS A 32 40.176 34.939 24.233 1.00 0.00 N ATOM 508 CA LYS A 32 39.400 35.647 23.205 1.00 0.00 C ATOM 509 C LYS A 32 38.171 36.346 23.784 1.00 0.00 C ATOM 510 O LYS A 32 37.838 37.443 23.358 1.00 0.00 O ATOM 511 CB LYS A 32 39.011 34.650 22.113 1.00 0.00 C ATOM 512 CG LYS A 32 40.195 34.090 21.308 1.00 0.00 C ATOM 513 CD LYS A 32 40.765 35.075 20.273 1.00 0.00 C ATOM 514 CE LYS A 32 39.813 35.250 19.077 1.00 0.00 C ATOM 515 NZ LYS A 32 40.128 36.461 18.287 1.00 0.00 N1+ ATOM 0 H LYS A 32 39.655 34.180 24.671 1.00 0.00 H new ATOM 0 HA LYS A 32 40.020 36.436 22.780 1.00 0.00 H new ATOM 0 HB2 LYS A 32 38.475 33.819 22.572 1.00 0.00 H new ATOM 0 HB3 LYS A 32 38.318 35.136 21.426 1.00 0.00 H new ATOM 0 HG2 LYS A 32 40.988 33.804 21.998 1.00 0.00 H new ATOM 0 HG3 LYS A 32 39.876 33.183 20.795 1.00 0.00 H new ATOM 0 HD2 LYS A 32 40.938 36.042 20.746 1.00 0.00 H new ATOM 0 HD3 LYS A 32 41.732 34.715 19.920 1.00 0.00 H new ATOM 0 HE2 LYS A 32 39.874 34.372 18.434 1.00 0.00 H new ATOM 0 HE3 LYS A 32 38.786 35.310 19.437 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 39.337 36.673 17.646 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 40.278 37.265 18.929 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 40.991 36.297 17.730 1.00 0.00 H new ATOM 529 N ILE A 33 37.570 35.801 24.845 1.00 0.00 N ATOM 530 CA ILE A 33 36.400 36.390 25.526 1.00 0.00 C ATOM 531 C ILE A 33 36.621 37.852 25.928 1.00 0.00 C ATOM 532 O ILE A 33 35.711 38.670 25.769 1.00 0.00 O ATOM 533 CB ILE A 33 35.961 35.523 26.731 1.00 0.00 C ATOM 534 CG1 ILE A 33 35.493 34.139 26.244 1.00 0.00 C ATOM 535 CG2 ILE A 33 34.819 36.224 27.492 1.00 0.00 C ATOM 536 CD1 ILE A 33 34.984 33.215 27.353 1.00 0.00 C ATOM 0 H ILE A 33 37.882 34.926 25.266 1.00 0.00 H new ATOM 0 HA ILE A 33 35.585 36.396 24.803 1.00 0.00 H new ATOM 0 HB ILE A 33 36.811 35.393 27.401 1.00 0.00 H new ATOM 0 HG12 ILE A 33 34.699 34.276 25.509 1.00 0.00 H new ATOM 0 HG13 ILE A 33 36.321 33.649 25.732 1.00 0.00 H new ATOM 0 HG21 ILE A 33 34.515 35.609 28.339 1.00 0.00 H new ATOM 0 HG22 ILE A 33 35.163 37.193 27.853 1.00 0.00 H new ATOM 0 HG23 ILE A 33 33.970 36.367 26.823 1.00 0.00 H new ATOM 0 HD11 ILE A 33 34.675 32.263 26.921 1.00 0.00 H new ATOM 0 HD12 ILE A 33 35.780 33.043 28.078 1.00 0.00 H new ATOM 0 HD13 ILE A 33 34.133 33.680 27.852 1.00 0.00 H new ATOM 548 N LYS A 34 37.831 38.208 26.372 1.00 0.00 N ATOM 549 CA LYS A 34 38.176 39.600 26.722 1.00 0.00 C ATOM 550 C LYS A 34 37.882 40.621 25.609 1.00 0.00 C ATOM 551 O LYS A 34 37.453 41.736 25.901 1.00 0.00 O ATOM 552 CB LYS A 34 39.629 39.669 27.232 1.00 0.00 C ATOM 553 CG LYS A 34 40.741 39.877 26.186 1.00 0.00 C ATOM 554 CD LYS A 34 40.892 38.720 25.192 1.00 0.00 C ATOM 555 CE LYS A 34 41.755 39.099 23.979 1.00 0.00 C ATOM 556 NZ LYS A 34 43.193 39.270 24.292 1.00 0.00 N1+ ATOM 0 H LYS A 34 38.598 37.548 26.500 1.00 0.00 H new ATOM 0 HA LYS A 34 37.511 39.902 27.531 1.00 0.00 H new ATOM 0 HB2 LYS A 34 39.693 40.481 27.957 1.00 0.00 H new ATOM 0 HB3 LYS A 34 39.841 38.745 27.769 1.00 0.00 H new ATOM 0 HG2 LYS A 34 40.537 40.793 25.632 1.00 0.00 H new ATOM 0 HG3 LYS A 34 41.689 40.023 26.704 1.00 0.00 H new ATOM 0 HD2 LYS A 34 41.339 37.865 25.699 1.00 0.00 H new ATOM 0 HD3 LYS A 34 39.905 38.408 24.849 1.00 0.00 H new ATOM 0 HE2 LYS A 34 41.649 38.328 23.216 1.00 0.00 H new ATOM 0 HE3 LYS A 34 41.374 40.026 23.551 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 43.709 39.524 23.426 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 43.307 40.025 24.998 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 43.574 38.380 24.673 1.00 0.00 H new ATOM 570 N GLU A 35 38.020 40.198 24.353 1.00 0.00 N ATOM 571 CA GLU A 35 37.775 41.023 23.164 1.00 0.00 C ATOM 572 C GLU A 35 36.283 41.220 22.860 1.00 0.00 C ATOM 573 O GLU A 35 35.919 42.170 22.170 1.00 0.00 O ATOM 574 CB GLU A 35 38.535 40.436 21.946 1.00 0.00 C ATOM 575 CG GLU A 35 37.672 39.577 20.991 1.00 0.00 C ATOM 576 CD GLU A 35 38.499 38.720 20.023 1.00 0.00 C ATOM 577 OE1 GLU A 35 38.042 38.528 18.865 1.00 0.00 O ATOM 578 OE2 GLU A 35 39.606 38.250 20.364 1.00 0.00 O1- ATOM 0 H GLU A 35 38.313 39.248 24.125 1.00 0.00 H new ATOM 0 HA GLU A 35 38.161 42.020 23.377 1.00 0.00 H new ATOM 0 HB2 GLU A 35 38.971 41.258 21.378 1.00 0.00 H new ATOM 0 HB3 GLU A 35 39.362 39.827 22.311 1.00 0.00 H new ATOM 0 HG2 GLU A 35 37.029 38.925 21.582 1.00 0.00 H new ATOM 0 HG3 GLU A 35 37.018 40.233 20.416 1.00 0.00 H new ATOM 585 N TYR A 36 35.405 40.327 23.338 1.00 0.00 N ATOM 586 CA TYR A 36 33.972 40.386 23.036 1.00 0.00 C ATOM 587 C TYR A 36 33.298 41.437 23.915 1.00 0.00 C ATOM 588 O TYR A 36 32.617 42.343 23.427 1.00 0.00 O ATOM 589 CB TYR A 36 33.351 39.000 23.198 1.00 0.00 C ATOM 590 CG TYR A 36 31.877 38.960 22.859 1.00 0.00 C ATOM 591 CD1 TYR A 36 30.913 38.912 23.884 1.00 0.00 C ATOM 592 CD2 TYR A 36 31.470 38.984 21.513 1.00 0.00 C ATOM 593 CE1 TYR A 36 29.540 38.909 23.563 1.00 0.00 C ATOM 594 CE2 TYR A 36 30.100 38.969 21.188 1.00 0.00 C ATOM 595 CZ TYR A 36 29.127 38.940 22.208 1.00 0.00 C ATOM 596 OH TYR A 36 27.810 38.881 21.858 1.00 0.00 O ATOM 0 H TYR A 36 35.668 39.548 23.942 1.00 0.00 H new ATOM 0 HA TYR A 36 33.821 40.689 22.000 1.00 0.00 H new ATOM 0 HB2 TYR A 36 33.883 38.295 22.559 1.00 0.00 H new ATOM 0 HB3 TYR A 36 33.489 38.666 24.226 1.00 0.00 H new ATOM 0 HD1 TYR A 36 31.225 38.877 24.917 1.00 0.00 H new ATOM 0 HD2 TYR A 36 32.210 39.014 20.727 1.00 0.00 H new ATOM 0 HE1 TYR A 36 28.802 38.883 24.351 1.00 0.00 H new ATOM 0 HE2 TYR A 36 29.793 38.980 20.153 1.00 0.00 H new ATOM 0 HH TYR A 36 27.729 38.916 20.882 1.00 0.00 H new ATOM 606 N ILE A 37 33.573 41.344 25.218 1.00 0.00 N ATOM 607 CA ILE A 37 33.153 42.329 26.221 1.00 0.00 C ATOM 608 C ILE A 37 33.853 43.676 25.982 1.00 0.00 C ATOM 609 O ILE A 37 33.194 44.718 26.000 1.00 0.00 O ATOM 610 CB ILE A 37 33.420 41.776 27.637 1.00 0.00 C ATOM 611 CG1 ILE A 37 32.529 40.542 27.929 1.00 0.00 C ATOM 612 CG2 ILE A 37 33.130 42.818 28.722 1.00 0.00 C ATOM 613 CD1 ILE A 37 33.211 39.207 27.649 1.00 0.00 C ATOM 0 H ILE A 37 34.104 40.568 25.614 1.00 0.00 H new ATOM 0 HA ILE A 37 32.082 42.508 26.129 1.00 0.00 H new ATOM 0 HB ILE A 37 34.475 41.503 27.660 1.00 0.00 H new ATOM 0 HG12 ILE A 37 32.220 40.569 28.974 1.00 0.00 H new ATOM 0 HG13 ILE A 37 31.623 40.609 27.327 1.00 0.00 H new ATOM 0 HG21 ILE A 37 33.331 42.387 29.703 1.00 0.00 H new ATOM 0 HG22 ILE A 37 33.768 43.689 28.570 1.00 0.00 H new ATOM 0 HG23 ILE A 37 32.084 43.120 28.666 1.00 0.00 H new ATOM 0 HD11 ILE A 37 32.524 38.392 27.878 1.00 0.00 H new ATOM 0 HD12 ILE A 37 33.496 39.157 26.598 1.00 0.00 H new ATOM 0 HD13 ILE A 37 34.101 39.116 28.271 1.00 0.00 H new ATOM 625 N GLY A 38 35.160 43.645 25.691 1.00 0.00 N ATOM 626 CA GLY A 38 35.959 44.791 25.257 1.00 0.00 C ATOM 627 C GLY A 38 37.006 45.242 26.283 1.00 0.00 C ATOM 628 O GLY A 38 36.671 45.762 27.349 1.00 0.00 O ATOM 0 H GLY A 38 35.708 42.787 25.755 1.00 0.00 H new ATOM 0 HA2 GLY A 38 36.464 44.538 24.325 1.00 0.00 H new ATOM 0 HA3 GLY A 38 35.292 45.626 25.042 1.00 0.00 H new ATOM 682 N VAL A 42 41.767 38.797 31.183 1.00 0.00 N ATOM 683 CA VAL A 42 41.246 37.423 31.324 1.00 0.00 C ATOM 684 C VAL A 42 41.163 36.984 32.798 1.00 0.00 C ATOM 685 O VAL A 42 40.360 36.113 33.124 1.00 0.00 O ATOM 686 CB VAL A 42 42.028 36.439 30.427 1.00 0.00 C ATOM 687 CG1 VAL A 42 41.612 34.982 30.603 1.00 0.00 C ATOM 688 CG2 VAL A 42 41.828 36.809 28.955 1.00 0.00 C ATOM 0 HA VAL A 42 40.217 37.412 30.965 1.00 0.00 H new ATOM 0 HB VAL A 42 43.071 36.526 30.731 1.00 0.00 H new ATOM 0 HG11 VAL A 42 42.205 34.352 29.940 1.00 0.00 H new ATOM 0 HG12 VAL A 42 41.778 34.679 31.637 1.00 0.00 H new ATOM 0 HG13 VAL A 42 40.556 34.873 30.358 1.00 0.00 H new ATOM 0 HG21 VAL A 42 42.382 36.112 28.326 1.00 0.00 H new ATOM 0 HG22 VAL A 42 40.768 36.757 28.708 1.00 0.00 H new ATOM 0 HG23 VAL A 42 42.192 37.822 28.782 1.00 0.00 H new ATOM 698 N VAL A 43 41.878 37.645 33.718 1.00 0.00 N ATOM 699 CA VAL A 43 41.917 37.297 35.156 1.00 0.00 C ATOM 700 C VAL A 43 40.520 37.190 35.794 1.00 0.00 C ATOM 701 O VAL A 43 40.208 36.153 36.383 1.00 0.00 O ATOM 702 CB VAL A 43 42.819 38.279 35.938 1.00 0.00 C ATOM 703 CG1 VAL A 43 42.805 38.011 37.449 1.00 0.00 C ATOM 704 CG2 VAL A 43 44.282 38.175 35.483 1.00 0.00 C ATOM 0 H VAL A 43 42.458 38.452 33.486 1.00 0.00 H new ATOM 0 HA VAL A 43 42.353 36.300 35.220 1.00 0.00 H new ATOM 0 HB VAL A 43 42.413 39.269 35.732 1.00 0.00 H new ATOM 0 HG11 VAL A 43 43.454 38.728 37.952 1.00 0.00 H new ATOM 0 HG12 VAL A 43 41.788 38.115 37.828 1.00 0.00 H new ATOM 0 HG13 VAL A 43 43.163 37.000 37.642 1.00 0.00 H new ATOM 0 HG21 VAL A 43 44.891 38.878 36.052 1.00 0.00 H new ATOM 0 HG22 VAL A 43 44.645 37.161 35.653 1.00 0.00 H new ATOM 0 HG23 VAL A 43 44.351 38.412 34.421 1.00 0.00 H new ATOM 714 N GLN A 44 39.644 38.200 35.657 1.00 0.00 N ATOM 715 CA GLN A 44 38.265 38.101 36.190 1.00 0.00 C ATOM 716 C GLN A 44 37.373 37.196 35.330 1.00 0.00 C ATOM 717 O GLN A 44 36.426 36.577 35.818 1.00 0.00 O ATOM 718 CB GLN A 44 37.555 39.459 36.378 1.00 0.00 C ATOM 719 CG GLN A 44 38.426 40.716 36.560 1.00 0.00 C ATOM 720 CD GLN A 44 38.532 41.586 35.311 1.00 0.00 C ATOM 721 OE1 GLN A 44 38.743 42.785 35.375 1.00 0.00 O ATOM 722 NE2 GLN A 44 38.385 41.045 34.121 1.00 0.00 N ATOM 0 H GLN A 44 39.856 39.082 35.191 1.00 0.00 H new ATOM 0 HA GLN A 44 38.402 37.660 37.177 1.00 0.00 H new ATOM 0 HB2 GLN A 44 36.912 39.621 35.513 1.00 0.00 H new ATOM 0 HB3 GLN A 44 36.903 39.377 37.248 1.00 0.00 H new ATOM 0 HG2 GLN A 44 38.016 41.315 37.373 1.00 0.00 H new ATOM 0 HG3 GLN A 44 39.427 40.410 36.863 1.00 0.00 H new ATOM 0 HE21 GLN A 44 38.207 40.044 34.034 1.00 0.00 H new ATOM 0 HE22 GLN A 44 38.449 41.626 33.285 1.00 0.00 H new ATOM 731 N ILE A 45 37.651 37.132 34.027 1.00 0.00 N ATOM 732 CA ILE A 45 36.886 36.321 33.073 1.00 0.00 C ATOM 733 C ILE A 45 37.010 34.838 33.406 1.00 0.00 C ATOM 734 O ILE A 45 36.002 34.142 33.376 1.00 0.00 O ATOM 735 CB ILE A 45 37.320 36.621 31.617 1.00 0.00 C ATOM 736 CG1 ILE A 45 37.031 38.101 31.272 1.00 0.00 C ATOM 737 CG2 ILE A 45 36.654 35.677 30.596 1.00 0.00 C ATOM 738 CD1 ILE A 45 37.556 38.553 29.911 1.00 0.00 C ATOM 0 H ILE A 45 38.421 37.646 33.598 1.00 0.00 H new ATOM 0 HA ILE A 45 35.833 36.591 33.158 1.00 0.00 H new ATOM 0 HB ILE A 45 38.393 36.441 31.551 1.00 0.00 H new ATOM 0 HG12 ILE A 45 35.954 38.263 31.303 1.00 0.00 H new ATOM 0 HG13 ILE A 45 37.471 38.732 32.044 1.00 0.00 H new ATOM 0 HG21 ILE A 45 36.993 35.930 29.591 1.00 0.00 H new ATOM 0 HG22 ILE A 45 36.927 34.646 30.822 1.00 0.00 H new ATOM 0 HG23 ILE A 45 35.571 35.786 30.652 1.00 0.00 H new ATOM 0 HD11 ILE A 45 37.307 39.603 29.755 1.00 0.00 H new ATOM 0 HD12 ILE A 45 38.638 38.428 29.879 1.00 0.00 H new ATOM 0 HD13 ILE A 45 37.098 37.951 29.126 1.00 0.00 H new ATOM 750 N ARG A 46 38.200 34.367 33.789 1.00 0.00 N ATOM 751 CA ARG A 46 38.458 32.954 34.113 1.00 0.00 C ATOM 752 C ARG A 46 37.577 32.454 35.255 1.00 0.00 C ATOM 753 O ARG A 46 36.970 31.392 35.152 1.00 0.00 O ATOM 754 CB ARG A 46 39.945 32.804 34.446 1.00 0.00 C ATOM 755 CG ARG A 46 40.371 31.329 34.567 1.00 0.00 C ATOM 756 CD ARG A 46 41.836 31.154 34.163 1.00 0.00 C ATOM 757 NE ARG A 46 42.740 31.928 35.043 1.00 0.00 N ATOM 758 CZ ARG A 46 43.542 32.918 34.688 1.00 0.00 C ATOM 759 NH1 ARG A 46 43.700 33.300 33.457 1.00 0.00 N1+ ATOM 760 NH2 ARG A 46 44.221 33.599 35.561 1.00 0.00 N ATOM 0 H ARG A 46 39.024 34.961 33.885 1.00 0.00 H new ATOM 0 HA ARG A 46 38.205 32.337 33.251 1.00 0.00 H new ATOM 0 HB2 ARG A 46 40.539 33.289 33.672 1.00 0.00 H new ATOM 0 HB3 ARG A 46 40.159 33.320 35.382 1.00 0.00 H new ATOM 0 HG2 ARG A 46 40.228 30.987 35.592 1.00 0.00 H new ATOM 0 HG3 ARG A 46 39.737 30.709 33.933 1.00 0.00 H new ATOM 0 HD2 ARG A 46 42.102 30.098 34.206 1.00 0.00 H new ATOM 0 HD3 ARG A 46 41.970 31.475 33.130 1.00 0.00 H new ATOM 0 HE ARG A 46 42.745 31.670 36.030 1.00 0.00 H new ATOM 0 HH11 ARG A 46 43.192 32.830 32.708 1.00 0.00 H new ATOM 0 HH12 ARG A 46 44.332 34.070 33.239 1.00 0.00 H new ATOM 0 HH21 ARG A 46 44.144 33.376 36.553 1.00 0.00 H new ATOM 0 HH22 ARG A 46 44.831 34.357 35.254 1.00 0.00 H new ATOM 774 N SER A 47 37.456 33.277 36.294 1.00 0.00 N ATOM 775 CA SER A 47 36.590 33.014 37.453 1.00 0.00 C ATOM 776 C SER A 47 35.134 32.815 37.029 1.00 0.00 C ATOM 777 O SER A 47 34.542 31.778 37.323 1.00 0.00 O ATOM 778 CB SER A 47 36.715 34.148 38.480 1.00 0.00 C ATOM 779 OG SER A 47 35.785 33.990 39.535 1.00 0.00 O ATOM 0 H SER A 47 37.962 34.160 36.360 1.00 0.00 H new ATOM 0 HA SER A 47 36.922 32.087 37.920 1.00 0.00 H new ATOM 0 HB2 SER A 47 37.727 34.166 38.884 1.00 0.00 H new ATOM 0 HB3 SER A 47 36.551 35.107 37.988 1.00 0.00 H new ATOM 0 HG SER A 47 35.888 34.725 40.175 1.00 0.00 H new ATOM 785 N HIS A 48 34.571 33.763 36.277 1.00 0.00 N ATOM 786 CA HIS A 48 33.188 33.697 35.785 1.00 0.00 C ATOM 787 C HIS A 48 32.977 32.579 34.750 1.00 0.00 C ATOM 788 O HIS A 48 31.972 31.871 34.797 1.00 0.00 O ATOM 789 CB HIS A 48 32.801 35.082 35.241 1.00 0.00 C ATOM 790 CG HIS A 48 31.842 35.817 36.149 1.00 0.00 C ATOM 791 ND1 HIS A 48 30.449 35.813 36.054 1.00 0.00 N ATOM 792 CD2 HIS A 48 32.197 36.539 37.250 1.00 0.00 C ATOM 793 CE1 HIS A 48 30.009 36.594 37.053 1.00 0.00 C ATOM 794 NE2 HIS A 48 31.035 37.034 37.797 1.00 0.00 N ATOM 0 H HIS A 48 35.065 34.607 35.988 1.00 0.00 H new ATOM 0 HA HIS A 48 32.528 33.435 36.612 1.00 0.00 H new ATOM 0 HB2 HIS A 48 33.702 35.681 35.109 1.00 0.00 H new ATOM 0 HB3 HIS A 48 32.348 34.968 34.256 1.00 0.00 H new ATOM 0 HD2 HIS A 48 33.199 36.693 37.622 1.00 0.00 H new ATOM 0 HE1 HIS A 48 28.972 36.835 37.233 1.00 0.00 H new ATOM 0 HE2 HIS A 48 30.966 37.630 38.622 1.00 0.00 H new ATOM 802 N ALA A 49 33.944 32.347 33.860 1.00 0.00 N ATOM 803 CA ALA A 49 33.881 31.332 32.809 1.00 0.00 C ATOM 804 C ALA A 49 33.998 29.875 33.319 1.00 0.00 C ATOM 805 O ALA A 49 33.794 28.910 32.592 1.00 0.00 O ATOM 806 CB ALA A 49 34.935 31.661 31.760 1.00 0.00 C ATOM 0 H ALA A 49 34.816 32.875 33.851 1.00 0.00 H new ATOM 0 HA ALA A 49 32.885 31.370 32.368 1.00 0.00 H new ATOM 0 HB1 ALA A 49 34.904 30.914 30.966 1.00 0.00 H new ATOM 0 HB2 ALA A 49 34.734 32.646 31.339 1.00 0.00 H new ATOM 0 HB3 ALA A 49 35.922 31.658 32.223 1.00 0.00 H new ATOM 812 N GLN A 50 34.321 29.684 34.583 1.00 0.00 N ATOM 813 CA GLN A 50 34.174 28.407 35.283 1.00 0.00 C ATOM 814 C GLN A 50 32.739 28.214 35.805 1.00 0.00 C ATOM 815 O GLN A 50 32.272 27.078 35.901 1.00 0.00 O ATOM 816 CB GLN A 50 35.166 28.337 36.445 1.00 0.00 C ATOM 817 CG GLN A 50 36.618 28.115 35.980 1.00 0.00 C ATOM 818 CD GLN A 50 37.659 28.344 37.077 1.00 0.00 C ATOM 819 OE1 GLN A 50 37.357 28.564 38.248 1.00 0.00 O ATOM 820 NE2 GLN A 50 38.931 28.290 36.741 1.00 0.00 N ATOM 0 H GLN A 50 34.702 30.424 35.172 1.00 0.00 H new ATOM 0 HA GLN A 50 34.383 27.606 34.574 1.00 0.00 H new ATOM 0 HB2 GLN A 50 35.111 29.262 37.019 1.00 0.00 H new ATOM 0 HB3 GLN A 50 34.877 27.528 37.115 1.00 0.00 H new ATOM 0 HG2 GLN A 50 36.718 27.097 35.604 1.00 0.00 H new ATOM 0 HG3 GLN A 50 36.829 28.785 35.146 1.00 0.00 H new ATOM 0 HE21 GLN A 50 39.195 28.108 35.773 1.00 0.00 H new ATOM 0 HE22 GLN A 50 39.652 28.430 37.449 1.00 0.00 H new ATOM 829 N LYS A 51 32.012 29.300 36.115 1.00 0.00 N ATOM 830 CA LYS A 51 30.676 29.250 36.740 1.00 0.00 C ATOM 831 C LYS A 51 29.571 28.825 35.786 1.00 0.00 C ATOM 832 O LYS A 51 28.715 28.045 36.201 1.00 0.00 O ATOM 833 CB LYS A 51 30.311 30.590 37.396 1.00 0.00 C ATOM 834 CG LYS A 51 31.347 31.130 38.373 1.00 0.00 C ATOM 835 CD LYS A 51 31.754 30.076 39.403 1.00 0.00 C ATOM 836 CE LYS A 51 32.656 30.737 40.422 1.00 0.00 C ATOM 837 NZ LYS A 51 33.051 29.760 41.461 1.00 0.00 N1+ ATOM 0 H LYS A 51 32.338 30.250 35.937 1.00 0.00 H new ATOM 0 HA LYS A 51 30.749 28.479 37.507 1.00 0.00 H new ATOM 0 HB2 LYS A 51 30.152 31.330 36.612 1.00 0.00 H new ATOM 0 HB3 LYS A 51 29.363 30.474 37.922 1.00 0.00 H new ATOM 0 HG2 LYS A 51 32.228 31.461 37.823 1.00 0.00 H new ATOM 0 HG3 LYS A 51 30.944 32.003 38.885 1.00 0.00 H new ATOM 0 HD2 LYS A 51 30.872 29.659 39.889 1.00 0.00 H new ATOM 0 HD3 LYS A 51 32.271 29.249 38.917 1.00 0.00 H new ATOM 0 HE2 LYS A 51 33.543 31.135 39.930 1.00 0.00 H new ATOM 0 HE3 LYS A 51 32.141 31.581 40.882 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 33.670 30.224 42.156 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 32.201 29.400 41.940 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 33.560 28.969 41.018 1.00 0.00 H new ATOM 851 N TYR A 52 29.622 29.222 34.504 1.00 0.00 N ATOM 852 CA TYR A 52 28.617 28.755 33.537 1.00 0.00 C ATOM 853 C TYR A 52 28.526 27.214 33.507 1.00 0.00 C ATOM 854 O TYR A 52 27.442 26.653 33.366 1.00 0.00 O ATOM 855 CB TYR A 52 28.884 29.304 32.131 1.00 0.00 C ATOM 856 CG TYR A 52 29.798 28.443 31.289 1.00 0.00 C ATOM 857 CD1 TYR A 52 29.318 27.304 30.604 1.00 0.00 C ATOM 858 CD2 TYR A 52 31.166 28.741 31.263 1.00 0.00 C ATOM 859 CE1 TYR A 52 30.215 26.459 29.918 1.00 0.00 C ATOM 860 CE2 TYR A 52 32.031 27.953 30.510 1.00 0.00 C ATOM 861 CZ TYR A 52 31.582 26.799 29.843 1.00 0.00 C ATOM 862 OH TYR A 52 32.496 26.021 29.198 1.00 0.00 O ATOM 0 H TYR A 52 30.329 29.849 34.121 1.00 0.00 H new ATOM 0 HA TYR A 52 27.656 29.143 33.873 1.00 0.00 H new ATOM 0 HB2 TYR A 52 27.932 29.419 31.612 1.00 0.00 H new ATOM 0 HB3 TYR A 52 29.321 30.299 32.219 1.00 0.00 H new ATOM 0 HD1 TYR A 52 28.261 27.080 30.606 1.00 0.00 H new ATOM 0 HD2 TYR A 52 31.548 29.580 31.826 1.00 0.00 H new ATOM 0 HE1 TYR A 52 29.856 25.554 29.451 1.00 0.00 H new ATOM 0 HE2 TYR A 52 33.071 28.234 30.436 1.00 0.00 H new ATOM 0 HH TYR A 52 33.382 26.435 29.263 1.00 0.00 H new ATOM 872 N PHE A 53 29.665 26.523 33.668 1.00 0.00 N ATOM 873 CA PHE A 53 29.758 25.064 33.601 1.00 0.00 C ATOM 874 C PHE A 53 29.036 24.383 34.780 1.00 0.00 C ATOM 875 O PHE A 53 28.570 23.253 34.649 1.00 0.00 O ATOM 876 CB PHE A 53 31.244 24.684 33.554 1.00 0.00 C ATOM 877 CG PHE A 53 31.510 23.231 33.219 1.00 0.00 C ATOM 878 CD1 PHE A 53 31.685 22.836 31.879 1.00 0.00 C ATOM 879 CD2 PHE A 53 31.579 22.266 34.242 1.00 0.00 C ATOM 880 CE1 PHE A 53 31.918 21.485 31.566 1.00 0.00 C ATOM 881 CE2 PHE A 53 31.792 20.914 33.922 1.00 0.00 C ATOM 882 CZ PHE A 53 31.962 20.520 32.584 1.00 0.00 C ATOM 0 H PHE A 53 30.561 26.975 33.852 1.00 0.00 H new ATOM 0 HA PHE A 53 29.255 24.710 32.701 1.00 0.00 H new ATOM 0 HB2 PHE A 53 31.743 25.311 32.816 1.00 0.00 H new ATOM 0 HB3 PHE A 53 31.694 24.909 34.521 1.00 0.00 H new ATOM 0 HD1 PHE A 53 31.640 23.572 31.090 1.00 0.00 H new ATOM 0 HD2 PHE A 53 31.468 22.565 35.274 1.00 0.00 H new ATOM 0 HE1 PHE A 53 32.064 21.189 30.538 1.00 0.00 H new ATOM 0 HE2 PHE A 53 31.825 20.174 34.708 1.00 0.00 H new ATOM 0 HZ PHE A 53 32.126 19.481 32.340 1.00 0.00 H new