USER MOD reduce.3.24.130724 H: found=0, std=0, add=451, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 450 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 15 THR OG1 : rot 180:sc= -0.574 USER MOD Single : A 16 SER OG : rot 180:sc= 0.0308 USER MOD Single : A 18 GLN : amide:sc= -1.43 K(o=-1.4,f=-2.1!) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 HIS : no HE2:sc= 0.0139 K(o=0.014,f=-0.59) USER MOD Single : A 28 CYS SG : rot 90:sc= 0.0949 USER MOD Single : A 29 LYS NZ :NH3+ -129:sc= 1.06 (180deg=-0.164) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 180:sc=-0.00202 USER MOD Single : A 35 THR OG1 : rot 180:sc= 0.00268 USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 39 GLN : amide:sc= 0.447 X(o=0.45,f=0) USER MOD Single : A 42 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 45 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0228) USER MOD Single : A 47 SER OG : rot 180:sc= 0.0626 USER MOD Single : A 50 GLN : amide:sc= 0 X(o=0,f=-0.12) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 GLN : amide:sc= -0.0512 X(o=-0.051,f=0) USER MOD Single : A 57 ASN : amide:sc= 1.19 K(o=1.2,f=0) USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 189 N ALA A 13 -4.048 -11.479 -1.266 1.00 24.11 N ATOM 190 CA ALA A 13 -4.865 -11.685 -2.462 1.00 25.34 C ATOM 191 C ALA A 13 -5.578 -10.388 -2.867 1.00 14.11 C ATOM 192 O ALA A 13 -6.741 -10.157 -2.521 1.00 12.32 O ATOM 193 CB ALA A 13 -5.834 -12.849 -2.240 1.00 50.51 C ATOM 0 HA ALA A 13 -4.220 -11.955 -3.298 1.00 25.34 H new ATOM 0 HB1 ALA A 13 -6.438 -12.995 -3.135 1.00 50.51 H new ATOM 0 HB2 ALA A 13 -5.269 -13.758 -2.031 1.00 50.51 H new ATOM 0 HB3 ALA A 13 -6.485 -12.624 -1.395 1.00 50.51 H new ATOM 199 N PHE A 14 -4.847 -9.532 -3.579 1.00 25.24 N ATOM 200 CA PHE A 14 -5.347 -8.320 -4.203 1.00 50.50 C ATOM 201 C PHE A 14 -5.376 -8.639 -5.687 1.00 50.42 C ATOM 202 O PHE A 14 -4.336 -9.013 -6.245 1.00 45.52 O ATOM 203 CB PHE A 14 -4.430 -7.111 -3.926 1.00 34.33 C ATOM 204 CG PHE A 14 -4.451 -6.499 -2.529 1.00 22.35 C ATOM 205 CD1 PHE A 14 -4.462 -7.291 -1.365 1.00 14.44 C ATOM 206 CD2 PHE A 14 -4.384 -5.105 -2.385 1.00 23.45 C ATOM 207 CE1 PHE A 14 -4.413 -6.719 -0.087 1.00 34.14 C ATOM 208 CE2 PHE A 14 -4.337 -4.522 -1.107 1.00 41.41 C ATOM 209 CZ PHE A 14 -4.345 -5.329 0.036 1.00 21.32 C ATOM 0 H PHE A 14 -3.850 -9.675 -3.740 1.00 25.24 H new ATOM 0 HA PHE A 14 -6.326 -8.042 -3.811 1.00 50.50 H new ATOM 0 HB2 PHE A 14 -3.405 -7.413 -4.142 1.00 34.33 H new ATOM 0 HB3 PHE A 14 -4.688 -6.327 -4.638 1.00 34.33 H new ATOM 0 HD1 PHE A 14 -4.509 -8.366 -1.460 1.00 14.44 H new ATOM 0 HD2 PHE A 14 -4.368 -4.475 -3.262 1.00 23.45 H new ATOM 0 HE1 PHE A 14 -4.428 -7.345 0.793 1.00 34.14 H new ATOM 0 HE2 PHE A 14 -4.295 -3.447 -1.007 1.00 41.41 H new ATOM 0 HZ PHE A 14 -4.299 -4.876 1.015 1.00 21.32 H new ATOM 219 N THR A 15 -6.540 -8.550 -6.321 1.00 3.23 N ATOM 220 CA THR A 15 -6.623 -8.697 -7.762 1.00 42.31 C ATOM 221 C THR A 15 -5.945 -7.496 -8.428 1.00 21.14 C ATOM 222 O THR A 15 -5.739 -6.434 -7.828 1.00 24.34 O ATOM 223 CB THR A 15 -8.091 -8.895 -8.189 1.00 25.02 C ATOM 224 OG1 THR A 15 -8.948 -7.960 -7.580 1.00 23.32 O ATOM 225 CG2 THR A 15 -8.544 -10.276 -7.738 1.00 5.23 C ATOM 0 H THR A 15 -7.433 -8.378 -5.859 1.00 3.23 H new ATOM 0 HA THR A 15 -6.090 -9.588 -8.093 1.00 42.31 H new ATOM 0 HB THR A 15 -8.140 -8.772 -9.271 1.00 25.02 H new ATOM 0 HG1 THR A 15 -9.868 -8.118 -7.877 1.00 23.32 H new ATOM 0 HG21 THR A 15 -9.582 -10.433 -8.032 1.00 5.23 H new ATOM 0 HG22 THR A 15 -7.916 -11.035 -8.204 1.00 5.23 H new ATOM 0 HG23 THR A 15 -8.459 -10.351 -6.654 1.00 5.23 H new ATOM 233 N SER A 16 -5.584 -7.656 -9.693 1.00 23.15 N ATOM 234 CA SER A 16 -4.929 -6.625 -10.474 1.00 73.14 C ATOM 235 C SER A 16 -5.822 -5.382 -10.568 1.00 10.42 C ATOM 236 O SER A 16 -5.328 -4.256 -10.563 1.00 44.11 O ATOM 237 CB SER A 16 -4.662 -7.212 -11.857 1.00 3.54 C ATOM 238 OG SER A 16 -4.136 -8.533 -11.756 1.00 65.34 O ATOM 0 H SER A 16 -5.742 -8.521 -10.211 1.00 23.15 H new ATOM 0 HA SER A 16 -3.994 -6.315 -10.007 1.00 73.14 H new ATOM 0 HB2 SER A 16 -5.586 -7.227 -12.435 1.00 3.54 H new ATOM 0 HB3 SER A 16 -3.960 -6.577 -12.397 1.00 3.54 H new ATOM 0 HG SER A 16 -3.974 -8.890 -12.654 1.00 65.34 H new ATOM 244 N GLU A 17 -7.139 -5.602 -10.567 1.00 61.34 N ATOM 245 CA GLU A 17 -8.207 -4.612 -10.556 1.00 22.45 C ATOM 246 C GLU A 17 -8.100 -3.660 -9.362 1.00 3.55 C ATOM 247 O GLU A 17 -8.600 -2.538 -9.449 1.00 52.42 O ATOM 248 CB GLU A 17 -9.540 -5.375 -10.475 1.00 22.13 C ATOM 249 CG GLU A 17 -9.815 -6.215 -11.735 1.00 62.24 C ATOM 250 CD GLU A 17 -10.478 -7.553 -11.418 1.00 1.34 C ATOM 251 OE1 GLU A 17 -11.694 -7.574 -11.128 1.00 34.15 O ATOM 252 OE2 GLU A 17 -9.792 -8.596 -11.541 1.00 31.31 O ATOM 0 H GLU A 17 -7.510 -6.552 -10.574 1.00 61.34 H new ATOM 0 HA GLU A 17 -8.138 -4.006 -11.459 1.00 22.45 H new ATOM 0 HB2 GLU A 17 -9.529 -6.028 -9.602 1.00 22.13 H new ATOM 0 HB3 GLU A 17 -10.354 -4.664 -10.331 1.00 22.13 H new ATOM 0 HG2 GLU A 17 -10.455 -5.649 -12.412 1.00 62.24 H new ATOM 0 HG3 GLU A 17 -8.876 -6.394 -12.259 1.00 62.24 H new ATOM 259 N GLN A 18 -7.484 -4.095 -8.257 1.00 65.34 N ATOM 260 CA GLN A 18 -7.264 -3.314 -7.041 1.00 63.31 C ATOM 261 C GLN A 18 -5.890 -2.659 -7.114 1.00 53.52 C ATOM 262 O GLN A 18 -5.742 -1.483 -6.792 1.00 34.03 O ATOM 263 CB GLN A 18 -7.331 -4.208 -5.786 1.00 4.52 C ATOM 264 CG GLN A 18 -8.380 -5.313 -5.904 1.00 30.02 C ATOM 265 CD GLN A 18 -8.688 -6.006 -4.583 1.00 22.04 C ATOM 266 OE1 GLN A 18 -7.802 -6.337 -3.806 1.00 73.14 O ATOM 267 NE2 GLN A 18 -9.937 -6.309 -4.308 1.00 50.30 N ATOM 0 H GLN A 18 -7.110 -5.041 -8.186 1.00 65.34 H new ATOM 0 HA GLN A 18 -8.046 -2.558 -6.968 1.00 63.31 H new ATOM 0 HB2 GLN A 18 -6.353 -4.658 -5.613 1.00 4.52 H new ATOM 0 HB3 GLN A 18 -7.556 -3.590 -4.917 1.00 4.52 H new ATOM 0 HG2 GLN A 18 -9.300 -4.887 -6.304 1.00 30.02 H new ATOM 0 HG3 GLN A 18 -8.033 -6.056 -6.622 1.00 30.02 H new ATOM 0 HE21 GLN A 18 -10.681 -6.037 -4.950 1.00 50.30 H new ATOM 0 HE22 GLN A 18 -10.162 -6.816 -3.452 1.00 50.30 H new ATOM 276 N LEU A 19 -4.877 -3.393 -7.592 1.00 51.53 N ATOM 277 CA LEU A 19 -3.510 -2.892 -7.657 1.00 70.03 C ATOM 278 C LEU A 19 -3.382 -1.702 -8.604 1.00 61.03 C ATOM 279 O LEU A 19 -2.424 -0.941 -8.501 1.00 24.31 O ATOM 280 CB LEU A 19 -2.567 -3.991 -8.144 1.00 65.41 C ATOM 281 CG LEU A 19 -2.422 -5.221 -7.237 1.00 12.52 C ATOM 282 CD1 LEU A 19 -1.492 -6.170 -7.983 1.00 53.40 C ATOM 283 CD2 LEU A 19 -1.808 -4.926 -5.871 1.00 33.04 C ATOM 0 H LEU A 19 -4.987 -4.345 -7.941 1.00 51.53 H new ATOM 0 HA LEU A 19 -3.243 -2.573 -6.649 1.00 70.03 H new ATOM 0 HB2 LEU A 19 -2.911 -4.327 -9.122 1.00 65.41 H new ATOM 0 HB3 LEU A 19 -1.579 -3.554 -8.287 1.00 65.41 H new ATOM 0 HG LEU A 19 -3.415 -5.623 -7.036 1.00 12.52 H new ATOM 0 HD11 LEU A 19 -1.343 -7.073 -7.392 1.00 53.40 H new ATOM 0 HD12 LEU A 19 -1.935 -6.434 -8.943 1.00 53.40 H new ATOM 0 HD13 LEU A 19 -0.531 -5.683 -8.149 1.00 53.40 H new ATOM 0 HD21 LEU A 19 -1.742 -5.849 -5.295 1.00 33.04 H new ATOM 0 HD22 LEU A 19 -0.810 -4.509 -6.003 1.00 33.04 H new ATOM 0 HD23 LEU A 19 -2.433 -4.210 -5.338 1.00 33.04 H new ATOM 295 N LEU A 20 -4.308 -1.555 -9.548 1.00 21.33 N ATOM 296 CA LEU A 20 -4.437 -0.395 -10.405 1.00 45.10 C ATOM 297 C LEU A 20 -4.667 0.847 -9.546 1.00 70.21 C ATOM 298 O LEU A 20 -3.938 1.835 -9.623 1.00 64.11 O ATOM 299 CB LEU A 20 -5.630 -0.631 -11.356 1.00 22.45 C ATOM 300 CG LEU A 20 -5.274 -0.653 -12.846 1.00 61.01 C ATOM 301 CD1 LEU A 20 -4.665 0.676 -13.306 1.00 53.54 C ATOM 302 CD2 LEU A 20 -4.383 -1.843 -13.209 1.00 50.34 C ATOM 0 H LEU A 20 -5.011 -2.269 -9.738 1.00 21.33 H new ATOM 0 HA LEU A 20 -3.530 -0.242 -10.990 1.00 45.10 H new ATOM 0 HB2 LEU A 20 -6.101 -1.579 -11.096 1.00 22.45 H new ATOM 0 HB3 LEU A 20 -6.371 0.150 -11.186 1.00 22.45 H new ATOM 0 HG LEU A 20 -6.209 -0.783 -13.391 1.00 61.01 H new ATOM 0 HD11 LEU A 20 -4.427 0.619 -14.368 1.00 53.54 H new ATOM 0 HD12 LEU A 20 -5.380 1.481 -13.137 1.00 53.54 H new ATOM 0 HD13 LEU A 20 -3.755 0.874 -12.740 1.00 53.54 H new ATOM 0 HD21 LEU A 20 -4.157 -1.817 -14.275 1.00 50.34 H new ATOM 0 HD22 LEU A 20 -3.455 -1.790 -12.640 1.00 50.34 H new ATOM 0 HD23 LEU A 20 -4.902 -2.772 -12.971 1.00 50.34 H new ATOM 314 N GLU A 21 -5.717 0.786 -8.735 1.00 44.14 N ATOM 315 CA GLU A 21 -6.269 1.924 -8.028 1.00 23.42 C ATOM 316 C GLU A 21 -5.381 2.284 -6.836 1.00 61.14 C ATOM 317 O GLU A 21 -5.278 3.450 -6.460 1.00 43.41 O ATOM 318 CB GLU A 21 -7.705 1.582 -7.596 1.00 32.45 C ATOM 319 CG GLU A 21 -8.592 0.976 -8.703 1.00 1.45 C ATOM 320 CD GLU A 21 -8.715 1.821 -9.976 1.00 51.40 C ATOM 321 OE1 GLU A 21 -8.415 3.034 -9.951 1.00 45.32 O ATOM 322 OE2 GLU A 21 -9.180 1.281 -11.013 1.00 14.43 O ATOM 0 H GLU A 21 -6.218 -0.083 -8.549 1.00 44.14 H new ATOM 0 HA GLU A 21 -6.301 2.799 -8.677 1.00 23.42 H new ATOM 0 HB2 GLU A 21 -7.660 0.881 -6.763 1.00 32.45 H new ATOM 0 HB3 GLU A 21 -8.182 2.489 -7.225 1.00 32.45 H new ATOM 0 HG2 GLU A 21 -8.192 -0.002 -8.972 1.00 1.45 H new ATOM 0 HG3 GLU A 21 -9.590 0.812 -8.297 1.00 1.45 H new ATOM 329 N LEU A 22 -4.695 1.292 -6.267 1.00 45.41 N ATOM 330 CA LEU A 22 -3.781 1.446 -5.131 1.00 23.02 C ATOM 331 C LEU A 22 -2.434 2.052 -5.536 1.00 32.34 C ATOM 332 O LEU A 22 -1.691 2.547 -4.681 1.00 44.31 O ATOM 333 CB LEU A 22 -3.548 0.064 -4.498 1.00 71.04 C ATOM 334 CG LEU A 22 -4.516 -0.336 -3.366 1.00 11.42 C ATOM 335 CD1 LEU A 22 -5.963 0.107 -3.573 1.00 73.21 C ATOM 336 CD2 LEU A 22 -4.508 -1.860 -3.207 1.00 50.52 C ATOM 0 H LEU A 22 -4.761 0.328 -6.593 1.00 45.41 H new ATOM 0 HA LEU A 22 -4.242 2.133 -4.422 1.00 23.02 H new ATOM 0 HB2 LEU A 22 -3.610 -0.688 -5.284 1.00 71.04 H new ATOM 0 HB3 LEU A 22 -2.531 0.033 -4.107 1.00 71.04 H new ATOM 0 HG LEU A 22 -4.151 0.180 -2.478 1.00 11.42 H new ATOM 0 HD11 LEU A 22 -6.568 -0.219 -2.727 1.00 73.21 H new ATOM 0 HD12 LEU A 22 -6.003 1.193 -3.651 1.00 73.21 H new ATOM 0 HD13 LEU A 22 -6.352 -0.337 -4.489 1.00 73.21 H new ATOM 0 HD21 LEU A 22 -5.191 -2.146 -2.407 1.00 50.52 H new ATOM 0 HD22 LEU A 22 -4.826 -2.325 -4.140 1.00 50.52 H new ATOM 0 HD23 LEU A 22 -3.500 -2.195 -2.960 1.00 50.52 H new ATOM 348 N ARG A 23 -2.093 2.008 -6.823 1.00 62.30 N ATOM 349 CA ARG A 23 -0.981 2.760 -7.388 1.00 43.43 C ATOM 350 C ARG A 23 -1.443 4.193 -7.620 1.00 12.33 C ATOM 351 O ARG A 23 -0.706 5.126 -7.298 1.00 1.13 O ATOM 352 CB ARG A 23 -0.501 2.100 -8.691 1.00 71.02 C ATOM 353 CG ARG A 23 0.339 0.828 -8.461 1.00 2.15 C ATOM 354 CD ARG A 23 0.542 0.102 -9.801 1.00 24.32 C ATOM 355 NE ARG A 23 1.833 -0.599 -9.919 1.00 22.32 N ATOM 356 CZ ARG A 23 2.333 -1.084 -11.065 1.00 45.13 C ATOM 357 NH1 ARG A 23 1.632 -1.019 -12.189 1.00 13.43 N ATOM 358 NH2 ARG A 23 3.546 -1.623 -11.092 1.00 30.12 N ATOM 0 H ARG A 23 -2.590 1.440 -7.509 1.00 62.30 H new ATOM 0 HA ARG A 23 -0.134 2.766 -6.701 1.00 43.43 H new ATOM 0 HB2 ARG A 23 -1.368 1.848 -9.302 1.00 71.02 H new ATOM 0 HB3 ARG A 23 0.091 2.819 -9.257 1.00 71.02 H new ATOM 0 HG2 ARG A 23 1.304 1.089 -8.026 1.00 2.15 H new ATOM 0 HG3 ARG A 23 -0.163 0.171 -7.751 1.00 2.15 H new ATOM 0 HD2 ARG A 23 -0.264 -0.619 -9.936 1.00 24.32 H new ATOM 0 HD3 ARG A 23 0.460 0.827 -10.610 1.00 24.32 H new ATOM 0 HE ARG A 23 2.385 -0.724 -9.070 1.00 22.32 H new ATOM 0 HH11 ARG A 23 0.703 -0.597 -12.187 1.00 13.43 H new ATOM 0 HH12 ARG A 23 2.022 -1.391 -13.055 1.00 13.43 H new ATOM 0 HH21 ARG A 23 4.102 -1.670 -10.238 1.00 30.12 H new ATOM 0 HH22 ARG A 23 3.921 -1.990 -11.966 1.00 30.12 H new ATOM 372 N LYS A 24 -2.656 4.385 -8.148 1.00 21.45 N ATOM 373 CA LYS A 24 -3.116 5.714 -8.539 1.00 74.20 C ATOM 374 C LYS A 24 -3.547 6.578 -7.359 1.00 11.24 C ATOM 375 O LYS A 24 -3.362 7.788 -7.463 1.00 4.11 O ATOM 376 CB LYS A 24 -4.204 5.615 -9.628 1.00 23.32 C ATOM 377 CG LYS A 24 -3.575 5.470 -11.028 1.00 42.52 C ATOM 378 CD LYS A 24 -3.020 6.804 -11.568 1.00 10.21 C ATOM 379 CE LYS A 24 -1.975 6.650 -12.684 1.00 41.24 C ATOM 380 NZ LYS A 24 -2.550 6.233 -13.979 1.00 43.21 N ATOM 0 H LYS A 24 -3.331 3.639 -8.312 1.00 21.45 H new ATOM 0 HA LYS A 24 -2.259 6.234 -8.967 1.00 74.20 H new ATOM 0 HB2 LYS A 24 -4.849 4.760 -9.425 1.00 23.32 H new ATOM 0 HB3 LYS A 24 -4.834 6.504 -9.599 1.00 23.32 H new ATOM 0 HG2 LYS A 24 -2.770 4.736 -10.987 1.00 42.52 H new ATOM 0 HG3 LYS A 24 -4.323 5.085 -11.721 1.00 42.52 H new ATOM 0 HD2 LYS A 24 -3.849 7.403 -11.943 1.00 10.21 H new ATOM 0 HD3 LYS A 24 -2.574 7.359 -10.743 1.00 10.21 H new ATOM 0 HE2 LYS A 24 -1.454 7.598 -12.816 1.00 41.24 H new ATOM 0 HE3 LYS A 24 -1.230 5.917 -12.374 1.00 41.24 H new ATOM 0 HZ1 LYS A 24 -1.791 6.149 -14.685 1.00 43.21 H new ATOM 0 HZ2 LYS A 24 -3.024 5.314 -13.869 1.00 43.21 H new ATOM 0 HZ3 LYS A 24 -3.241 6.943 -14.297 1.00 43.21 H new ATOM 394 N GLU A 25 -4.073 6.037 -6.256 1.00 63.41 N ATOM 395 CA GLU A 25 -4.398 6.829 -5.059 1.00 53.41 C ATOM 396 C GLU A 25 -3.133 7.413 -4.415 1.00 50.10 C ATOM 397 O GLU A 25 -3.195 8.427 -3.709 1.00 65.34 O ATOM 398 CB GLU A 25 -5.154 5.962 -4.026 1.00 52.50 C ATOM 399 CG GLU A 25 -6.560 6.491 -3.714 1.00 10.31 C ATOM 400 CD GLU A 25 -6.543 7.812 -2.945 1.00 12.23 C ATOM 401 OE1 GLU A 25 -6.455 7.752 -1.698 1.00 1.32 O ATOM 402 OE2 GLU A 25 -6.647 8.894 -3.561 1.00 31.13 O ATOM 0 H GLU A 25 -4.286 5.044 -6.164 1.00 63.41 H new ATOM 0 HA GLU A 25 -5.037 7.654 -5.374 1.00 53.41 H new ATOM 0 HB2 GLU A 25 -5.231 4.942 -4.403 1.00 52.50 H new ATOM 0 HB3 GLU A 25 -4.575 5.918 -3.103 1.00 52.50 H new ATOM 0 HG2 GLU A 25 -7.107 6.627 -4.647 1.00 10.31 H new ATOM 0 HG3 GLU A 25 -7.102 5.745 -3.133 1.00 10.31 H new ATOM 409 N PHE A 26 -1.976 6.788 -4.658 1.00 34.43 N ATOM 410 CA PHE A 26 -0.732 7.129 -3.973 1.00 70.00 C ATOM 411 C PHE A 26 -0.185 8.508 -4.375 1.00 12.12 C ATOM 412 O PHE A 26 0.692 9.044 -3.686 1.00 5.12 O ATOM 413 CB PHE A 26 0.271 5.992 -4.218 1.00 10.11 C ATOM 414 CG PHE A 26 1.507 6.010 -3.339 1.00 72.21 C ATOM 415 CD1 PHE A 26 1.470 5.505 -2.024 1.00 21.32 C ATOM 416 CD2 PHE A 26 2.714 6.511 -3.855 1.00 71.41 C ATOM 417 CE1 PHE A 26 2.621 5.548 -1.215 1.00 32.54 C ATOM 418 CE2 PHE A 26 3.853 6.590 -3.042 1.00 52.11 C ATOM 419 CZ PHE A 26 3.800 6.124 -1.719 1.00 63.33 C ATOM 0 H PHE A 26 -1.879 6.032 -5.336 1.00 34.43 H new ATOM 0 HA PHE A 26 -0.921 7.221 -2.903 1.00 70.00 H new ATOM 0 HB2 PHE A 26 -0.242 5.041 -4.074 1.00 10.11 H new ATOM 0 HB3 PHE A 26 0.587 6.029 -5.260 1.00 10.11 H new ATOM 0 HD1 PHE A 26 0.555 5.083 -1.635 1.00 21.32 H new ATOM 0 HD2 PHE A 26 2.764 6.837 -4.883 1.00 71.41 H new ATOM 0 HE1 PHE A 26 2.598 5.142 -0.215 1.00 32.54 H new ATOM 0 HE2 PHE A 26 4.769 7.008 -3.432 1.00 52.11 H new ATOM 0 HZ PHE A 26 4.670 6.208 -1.085 1.00 63.33 H new ATOM 429 N HIS A 27 -0.712 9.084 -5.460 1.00 22.15 N ATOM 430 CA HIS A 27 -0.352 10.382 -6.015 1.00 12.12 C ATOM 431 C HIS A 27 -1.554 11.346 -5.968 1.00 63.30 C ATOM 432 O HIS A 27 -1.645 12.267 -6.782 1.00 62.33 O ATOM 433 CB HIS A 27 0.215 10.175 -7.429 1.00 33.03 C ATOM 434 CG HIS A 27 1.157 11.272 -7.864 1.00 21.42 C ATOM 435 ND1 HIS A 27 0.811 12.537 -8.279 1.00 4.41 N ATOM 436 CD2 HIS A 27 2.522 11.195 -7.864 1.00 25.25 C ATOM 437 CE1 HIS A 27 1.950 13.207 -8.534 1.00 22.33 C ATOM 438 NE2 HIS A 27 3.023 12.434 -8.284 1.00 73.43 N ATOM 0 H HIS A 27 -1.444 8.625 -6.002 1.00 22.15 H new ATOM 0 HA HIS A 27 0.425 10.855 -5.415 1.00 12.12 H new ATOM 0 HB2 HIS A 27 0.739 9.220 -7.466 1.00 33.03 H new ATOM 0 HB3 HIS A 27 -0.611 10.113 -8.138 1.00 33.03 H new ATOM 0 HD1 HIS A 27 -0.137 12.901 -8.376 1.00 4.41 H new ATOM 0 HD2 HIS A 27 3.110 10.332 -7.589 1.00 25.25 H new ATOM 0 HE1 HIS A 27 1.997 14.225 -8.890 1.00 22.33 H new ATOM 446 N CYS A 28 -2.498 11.120 -5.046 1.00 73.10 N ATOM 447 CA CYS A 28 -3.638 12.002 -4.820 1.00 44.10 C ATOM 448 C CYS A 28 -3.750 12.396 -3.349 1.00 3.15 C ATOM 449 O CYS A 28 -3.846 13.592 -3.053 1.00 12.55 O ATOM 450 CB CYS A 28 -4.923 11.326 -5.307 1.00 53.41 C ATOM 451 SG CYS A 28 -4.778 10.965 -7.076 1.00 13.24 S ATOM 0 H CYS A 28 -2.487 10.307 -4.430 1.00 73.10 H new ATOM 0 HA CYS A 28 -3.486 12.918 -5.390 1.00 44.10 H new ATOM 0 HB2 CYS A 28 -5.097 10.406 -4.750 1.00 53.41 H new ATOM 0 HB3 CYS A 28 -5.780 11.975 -5.126 1.00 53.41 H new ATOM 0 HG CYS A 28 -4.271 9.779 -7.237 1.00 13.24 H new ATOM 457 N LYS A 29 -3.770 11.418 -2.435 1.00 5.33 N ATOM 458 CA LYS A 29 -3.973 11.655 -1.007 1.00 4.13 C ATOM 459 C LYS A 29 -2.672 11.447 -0.247 1.00 63.44 C ATOM 460 O LYS A 29 -1.897 10.530 -0.536 1.00 74.33 O ATOM 461 CB LYS A 29 -5.130 10.775 -0.492 1.00 73.21 C ATOM 462 CG LYS A 29 -6.354 11.627 -0.145 1.00 3.54 C ATOM 463 CD LYS A 29 -7.623 10.794 0.045 1.00 53.53 C ATOM 464 CE LYS A 29 -8.771 11.736 0.424 1.00 62.11 C ATOM 465 NZ LYS A 29 -10.100 11.131 0.224 1.00 23.22 N ATOM 0 H LYS A 29 -3.644 10.434 -2.671 1.00 5.33 H new ATOM 0 HA LYS A 29 -4.264 12.691 -0.836 1.00 4.13 H new ATOM 0 HB2 LYS A 29 -5.398 10.039 -1.250 1.00 73.21 H new ATOM 0 HB3 LYS A 29 -4.806 10.221 0.389 1.00 73.21 H new ATOM 0 HG2 LYS A 29 -6.153 12.188 0.768 1.00 3.54 H new ATOM 0 HG3 LYS A 29 -6.519 12.357 -0.938 1.00 3.54 H new ATOM 0 HD2 LYS A 29 -7.863 10.254 -0.871 1.00 53.53 H new ATOM 0 HD3 LYS A 29 -7.473 10.047 0.825 1.00 53.53 H new ATOM 0 HE2 LYS A 29 -8.664 12.029 1.469 1.00 62.11 H new ATOM 0 HE3 LYS A 29 -8.699 12.646 -0.171 1.00 62.11 H new ATOM 0 HZ1 LYS A 29 -10.694 11.776 -0.335 1.00 23.22 H new ATOM 0 HZ2 LYS A 29 -9.998 10.228 -0.282 1.00 23.22 H new ATOM 0 HZ3 LYS A 29 -10.547 10.961 1.148 1.00 23.22 H new ATOM 479 N LYS A 30 -2.444 12.298 0.758 1.00 54.51 N ATOM 480 CA LYS A 30 -1.274 12.202 1.629 1.00 44.04 C ATOM 481 C LYS A 30 -1.405 11.062 2.632 1.00 53.41 C ATOM 482 O LYS A 30 -0.374 10.537 3.050 1.00 12.02 O ATOM 483 CB LYS A 30 -0.987 13.536 2.344 1.00 44.00 C ATOM 484 CG LYS A 30 -2.146 14.061 3.211 1.00 30.12 C ATOM 485 CD LYS A 30 -2.636 15.453 2.794 1.00 41.30 C ATOM 486 CE LYS A 30 -1.659 16.544 3.266 1.00 2.44 C ATOM 487 NZ LYS A 30 -2.044 17.885 2.777 1.00 30.15 N ATOM 0 H LYS A 30 -3.067 13.072 0.989 1.00 54.51 H new ATOM 0 HA LYS A 30 -0.421 11.978 0.988 1.00 44.04 H new ATOM 0 HB2 LYS A 30 -0.106 13.413 2.974 1.00 44.00 H new ATOM 0 HB3 LYS A 30 -0.741 14.289 1.595 1.00 44.00 H new ATOM 0 HG2 LYS A 30 -2.978 13.359 3.156 1.00 30.12 H new ATOM 0 HG3 LYS A 30 -1.825 14.094 4.252 1.00 30.12 H new ATOM 0 HD2 LYS A 30 -2.740 15.497 1.710 1.00 41.30 H new ATOM 0 HD3 LYS A 30 -3.624 15.637 3.216 1.00 41.30 H new ATOM 0 HE2 LYS A 30 -1.624 16.552 4.355 1.00 2.44 H new ATOM 0 HE3 LYS A 30 -0.654 16.306 2.917 1.00 2.44 H new ATOM 0 HZ1 LYS A 30 -1.359 18.589 3.118 1.00 30.15 H new ATOM 0 HZ2 LYS A 30 -2.052 17.886 1.737 1.00 30.15 H new ATOM 0 HZ3 LYS A 30 -2.992 18.125 3.131 1.00 30.15 H new ATOM 501 N TYR A 31 -2.618 10.725 3.073 1.00 31.21 N ATOM 502 CA TYR A 31 -2.912 9.549 3.875 1.00 23.54 C ATOM 503 C TYR A 31 -4.418 9.306 3.858 1.00 41.32 C ATOM 504 O TYR A 31 -5.189 10.236 3.602 1.00 31.15 O ATOM 505 CB TYR A 31 -2.416 9.699 5.326 1.00 24.34 C ATOM 506 CG TYR A 31 -3.007 10.886 6.063 1.00 24.35 C ATOM 507 CD1 TYR A 31 -4.275 10.781 6.666 1.00 23.35 C ATOM 508 CD2 TYR A 31 -2.313 12.111 6.102 1.00 43.04 C ATOM 509 CE1 TYR A 31 -4.862 11.903 7.268 1.00 31.15 C ATOM 510 CE2 TYR A 31 -2.876 13.228 6.745 1.00 4.34 C ATOM 511 CZ TYR A 31 -4.160 13.120 7.326 1.00 43.24 C ATOM 512 OH TYR A 31 -4.736 14.181 7.947 1.00 10.34 O ATOM 0 H TYR A 31 -3.446 11.285 2.872 1.00 31.21 H new ATOM 0 HA TYR A 31 -2.385 8.698 3.444 1.00 23.54 H new ATOM 0 HB2 TYR A 31 -2.654 8.788 5.876 1.00 24.34 H new ATOM 0 HB3 TYR A 31 -1.330 9.793 5.320 1.00 24.34 H new ATOM 0 HD1 TYR A 31 -4.796 9.835 6.665 1.00 23.35 H new ATOM 0 HD2 TYR A 31 -1.343 12.193 5.635 1.00 43.04 H new ATOM 0 HE1 TYR A 31 -5.855 11.832 7.688 1.00 31.15 H new ATOM 0 HE2 TYR A 31 -2.332 14.160 6.794 1.00 4.34 H new ATOM 0 HH TYR A 31 -4.131 14.951 7.908 1.00 10.34 H new ATOM 522 N LEU A 32 -4.836 8.089 4.215 1.00 74.31 N ATOM 523 CA LEU A 32 -6.229 7.723 4.460 1.00 62.03 C ATOM 524 C LEU A 32 -6.443 7.564 5.966 1.00 3.03 C ATOM 525 O LEU A 32 -5.771 6.738 6.591 1.00 72.23 O ATOM 526 CB LEU A 32 -6.578 6.407 3.740 1.00 25.24 C ATOM 527 CG LEU A 32 -6.862 6.581 2.239 1.00 33.33 C ATOM 528 CD1 LEU A 32 -5.577 6.878 1.490 1.00 70.23 C ATOM 529 CD2 LEU A 32 -7.477 5.305 1.661 1.00 25.11 C ATOM 0 H LEU A 32 -4.192 7.308 4.345 1.00 74.31 H new ATOM 0 HA LEU A 32 -6.879 8.507 4.073 1.00 62.03 H new ATOM 0 HB2 LEU A 32 -5.754 5.705 3.866 1.00 25.24 H new ATOM 0 HB3 LEU A 32 -7.452 5.963 4.217 1.00 25.24 H new ATOM 0 HG LEU A 32 -7.558 7.412 2.123 1.00 33.33 H new ATOM 0 HD11 LEU A 32 -5.794 6.999 0.429 1.00 70.23 H new ATOM 0 HD12 LEU A 32 -5.134 7.796 1.877 1.00 70.23 H new ATOM 0 HD13 LEU A 32 -4.878 6.053 1.626 1.00 70.23 H new ATOM 0 HD21 LEU A 32 -7.672 5.444 0.598 1.00 25.11 H new ATOM 0 HD22 LEU A 32 -6.785 4.474 1.797 1.00 25.11 H new ATOM 0 HD23 LEU A 32 -8.413 5.086 2.176 1.00 25.11 H new ATOM 541 N SER A 33 -7.342 8.371 6.535 1.00 64.34 N ATOM 542 CA SER A 33 -7.965 8.146 7.844 1.00 74.40 C ATOM 543 C SER A 33 -9.016 7.024 7.763 1.00 50.52 C ATOM 544 O SER A 33 -9.232 6.465 6.687 1.00 41.42 O ATOM 545 CB SER A 33 -8.636 9.446 8.308 1.00 72.31 C ATOM 546 OG SER A 33 -7.686 10.481 8.402 1.00 12.11 O ATOM 0 H SER A 33 -7.667 9.226 6.084 1.00 64.34 H new ATOM 0 HA SER A 33 -7.196 7.845 8.555 1.00 74.40 H new ATOM 0 HB2 SER A 33 -9.422 9.727 7.607 1.00 72.31 H new ATOM 0 HB3 SER A 33 -9.112 9.292 9.276 1.00 72.31 H new ATOM 0 HG SER A 33 -8.128 11.305 8.697 1.00 12.11 H new ATOM 552 N LEU A 34 -9.711 6.740 8.873 1.00 52.01 N ATOM 553 CA LEU A 34 -10.751 5.721 8.963 1.00 54.24 C ATOM 554 C LEU A 34 -11.813 5.889 7.880 1.00 4.53 C ATOM 555 O LEU A 34 -12.029 4.961 7.113 1.00 54.50 O ATOM 556 CB LEU A 34 -11.391 5.760 10.359 1.00 12.51 C ATOM 557 CG LEU A 34 -10.747 4.811 11.379 1.00 53.03 C ATOM 558 CD1 LEU A 34 -11.046 3.343 11.059 1.00 42.03 C ATOM 559 CD2 LEU A 34 -9.235 4.971 11.532 1.00 24.54 C ATOM 0 H LEU A 34 -9.557 7.230 9.754 1.00 52.01 H new ATOM 0 HA LEU A 34 -10.285 4.749 8.803 1.00 54.24 H new ATOM 0 HB2 LEU A 34 -11.335 6.779 10.743 1.00 12.51 H new ATOM 0 HB3 LEU A 34 -12.448 5.512 10.268 1.00 12.51 H new ATOM 0 HG LEU A 34 -11.205 5.099 12.325 1.00 53.03 H new ATOM 0 HD11 LEU A 34 -10.572 2.704 11.804 1.00 42.03 H new ATOM 0 HD12 LEU A 34 -12.124 3.180 11.073 1.00 42.03 H new ATOM 0 HD13 LEU A 34 -10.655 3.099 10.071 1.00 42.03 H new ATOM 0 HD21 LEU A 34 -8.867 4.261 12.273 1.00 24.54 H new ATOM 0 HD22 LEU A 34 -8.750 4.781 10.574 1.00 24.54 H new ATOM 0 HD23 LEU A 34 -9.008 5.986 11.858 1.00 24.54 H new ATOM 571 N THR A 35 -12.459 7.055 7.801 1.00 30.12 N ATOM 572 CA THR A 35 -13.473 7.377 6.797 1.00 10.55 C ATOM 573 C THR A 35 -12.987 7.002 5.395 1.00 22.14 C ATOM 574 O THR A 35 -13.655 6.286 4.651 1.00 32.42 O ATOM 575 CB THR A 35 -13.742 8.887 6.888 1.00 1.31 C ATOM 576 OG1 THR A 35 -14.127 9.242 8.203 1.00 43.53 O ATOM 577 CG2 THR A 35 -14.780 9.404 5.888 1.00 44.11 C ATOM 0 H THR A 35 -12.286 7.821 8.452 1.00 30.12 H new ATOM 0 HA THR A 35 -14.386 6.811 6.983 1.00 10.55 H new ATOM 0 HB THR A 35 -12.799 9.367 6.624 1.00 1.31 H new ATOM 0 HG1 THR A 35 -14.293 10.207 8.246 1.00 43.53 H new ATOM 0 HG21 THR A 35 -14.909 10.478 6.020 1.00 44.11 H new ATOM 0 HG22 THR A 35 -14.439 9.202 4.873 1.00 44.11 H new ATOM 0 HG23 THR A 35 -15.732 8.900 6.058 1.00 44.11 H new ATOM 585 N GLU A 36 -11.807 7.501 5.041 1.00 64.30 N ATOM 586 CA GLU A 36 -11.181 7.303 3.750 1.00 70.24 C ATOM 587 C GLU A 36 -11.008 5.799 3.498 1.00 1.31 C ATOM 588 O GLU A 36 -11.530 5.246 2.532 1.00 1.32 O ATOM 589 CB GLU A 36 -9.830 8.034 3.705 1.00 21.34 C ATOM 590 CG GLU A 36 -9.708 9.347 4.481 1.00 34.31 C ATOM 591 CD GLU A 36 -10.753 10.376 4.094 1.00 10.42 C ATOM 592 OE1 GLU A 36 -10.655 10.915 2.975 1.00 65.42 O ATOM 593 OE2 GLU A 36 -11.613 10.679 4.949 1.00 74.21 O ATOM 0 H GLU A 36 -11.245 8.074 5.671 1.00 64.30 H new ATOM 0 HA GLU A 36 -11.812 7.717 2.963 1.00 70.24 H new ATOM 0 HB2 GLU A 36 -9.066 7.351 4.078 1.00 21.34 H new ATOM 0 HB3 GLU A 36 -9.593 8.238 2.661 1.00 21.34 H new ATOM 0 HG2 GLU A 36 -9.792 9.139 5.548 1.00 34.31 H new ATOM 0 HG3 GLU A 36 -8.716 9.767 4.315 1.00 34.31 H new ATOM 600 N ARG A 37 -10.287 5.119 4.392 1.00 32.25 N ATOM 601 CA ARG A 37 -9.893 3.731 4.208 1.00 11.45 C ATOM 602 C ARG A 37 -11.067 2.772 4.335 1.00 33.12 C ATOM 603 O ARG A 37 -10.977 1.685 3.781 1.00 70.34 O ATOM 604 CB ARG A 37 -8.756 3.376 5.179 1.00 24.34 C ATOM 605 CG ARG A 37 -7.746 2.457 4.479 1.00 52.22 C ATOM 606 CD ARG A 37 -6.606 2.031 5.407 1.00 73.01 C ATOM 607 NE ARG A 37 -5.717 3.158 5.737 1.00 13.11 N ATOM 608 CZ ARG A 37 -4.675 3.605 5.027 1.00 4.45 C ATOM 609 NH1 ARG A 37 -4.358 3.052 3.858 1.00 21.43 N ATOM 610 NH2 ARG A 37 -3.950 4.619 5.485 1.00 71.30 N ATOM 0 H ARG A 37 -9.960 5.524 5.269 1.00 32.25 H new ATOM 0 HA ARG A 37 -9.526 3.618 3.188 1.00 11.45 H new ATOM 0 HB2 ARG A 37 -8.260 4.284 5.521 1.00 24.34 H new ATOM 0 HB3 ARG A 37 -9.160 2.882 6.063 1.00 24.34 H new ATOM 0 HG2 ARG A 37 -8.261 1.570 4.109 1.00 52.22 H new ATOM 0 HG3 ARG A 37 -7.332 2.970 3.611 1.00 52.22 H new ATOM 0 HD2 ARG A 37 -7.021 1.615 6.325 1.00 73.01 H new ATOM 0 HD3 ARG A 37 -6.027 1.239 4.931 1.00 73.01 H new ATOM 0 HE ARG A 37 -5.919 3.654 6.605 1.00 13.11 H new ATOM 0 HH11 ARG A 37 -4.912 2.277 3.493 1.00 21.43 H new ATOM 0 HH12 ARG A 37 -3.561 3.403 3.327 1.00 21.43 H new ATOM 0 HH21 ARG A 37 -4.188 5.055 6.376 1.00 71.30 H new ATOM 0 HH22 ARG A 37 -3.155 4.962 4.946 1.00 71.30 H new ATOM 624 N SER A 38 -12.151 3.142 5.018 1.00 4.21 N ATOM 625 CA SER A 38 -13.379 2.364 5.047 1.00 13.44 C ATOM 626 C SER A 38 -13.942 2.290 3.624 1.00 72.11 C ATOM 627 O SER A 38 -14.240 1.189 3.149 1.00 4.25 O ATOM 628 CB SER A 38 -14.350 2.991 6.063 1.00 12.23 C ATOM 629 OG SER A 38 -15.390 2.096 6.410 1.00 45.30 O ATOM 0 H SER A 38 -12.196 3.999 5.570 1.00 4.21 H new ATOM 0 HA SER A 38 -13.203 1.340 5.377 1.00 13.44 H new ATOM 0 HB2 SER A 38 -13.803 3.279 6.960 1.00 12.23 H new ATOM 0 HB3 SER A 38 -14.778 3.902 5.644 1.00 12.23 H new ATOM 0 HG SER A 38 -15.988 2.524 7.058 1.00 45.30 H new ATOM 635 N GLN A 39 -14.011 3.432 2.926 1.00 33.11 N ATOM 636 CA GLN A 39 -14.489 3.517 1.553 1.00 30.02 C ATOM 637 C GLN A 39 -13.581 2.711 0.629 1.00 21.43 C ATOM 638 O GLN A 39 -14.053 1.775 -0.010 1.00 54.42 O ATOM 639 CB GLN A 39 -14.583 4.977 1.082 1.00 54.40 C ATOM 640 CG GLN A 39 -15.539 5.836 1.922 1.00 50.33 C ATOM 641 CD GLN A 39 -15.329 7.312 1.604 1.00 24.12 C ATOM 642 OE1 GLN A 39 -15.900 7.844 0.647 1.00 71.00 O ATOM 643 NE2 GLN A 39 -14.478 7.986 2.360 1.00 23.21 N ATOM 0 H GLN A 39 -13.730 4.333 3.312 1.00 33.11 H new ATOM 0 HA GLN A 39 -15.493 3.094 1.517 1.00 30.02 H new ATOM 0 HB2 GLN A 39 -13.589 5.423 1.109 1.00 54.40 H new ATOM 0 HB3 GLN A 39 -14.912 4.994 0.043 1.00 54.40 H new ATOM 0 HG2 GLN A 39 -16.571 5.554 1.715 1.00 50.33 H new ATOM 0 HG3 GLN A 39 -15.366 5.656 2.983 1.00 50.33 H new ATOM 0 HE21 GLN A 39 -14.018 7.525 3.145 1.00 23.21 H new ATOM 0 HE22 GLN A 39 -14.282 8.966 2.158 1.00 23.21 H new ATOM 652 N ILE A 40 -12.284 3.035 0.579 1.00 1.32 N ATOM 653 CA ILE A 40 -11.330 2.436 -0.368 1.00 50.23 C ATOM 654 C ILE A 40 -11.120 0.941 -0.090 1.00 63.42 C ATOM 655 O ILE A 40 -10.558 0.223 -0.906 1.00 61.43 O ATOM 656 CB ILE A 40 -10.016 3.270 -0.372 1.00 41.52 C ATOM 657 CG1 ILE A 40 -10.271 4.769 -0.662 1.00 51.54 C ATOM 658 CG2 ILE A 40 -8.949 2.771 -1.369 1.00 13.35 C ATOM 659 CD1 ILE A 40 -11.286 5.026 -1.774 1.00 64.12 C ATOM 0 H ILE A 40 -11.861 3.726 1.199 1.00 1.32 H new ATOM 0 HA ILE A 40 -11.739 2.474 -1.378 1.00 50.23 H new ATOM 0 HB ILE A 40 -9.630 3.137 0.639 1.00 41.52 H new ATOM 0 HG12 ILE A 40 -10.620 5.250 0.252 1.00 51.54 H new ATOM 0 HG13 ILE A 40 -9.326 5.242 -0.931 1.00 51.54 H new ATOM 0 HG21 ILE A 40 -8.067 3.408 -1.307 1.00 13.35 H new ATOM 0 HG22 ILE A 40 -8.674 1.745 -1.124 1.00 13.35 H new ATOM 0 HG23 ILE A 40 -9.352 2.807 -2.381 1.00 13.35 H new ATOM 0 HD11 ILE A 40 -11.407 6.100 -1.915 1.00 64.12 H new ATOM 0 HD12 ILE A 40 -10.931 4.576 -2.701 1.00 64.12 H new ATOM 0 HD13 ILE A 40 -12.245 4.585 -1.501 1.00 64.12 H new ATOM 671 N ALA A 41 -11.604 0.446 1.041 1.00 64.12 N ATOM 672 CA ALA A 41 -11.641 -0.973 1.348 1.00 44.52 C ATOM 673 C ALA A 41 -12.916 -1.584 0.785 1.00 30.04 C ATOM 674 O ALA A 41 -12.833 -2.493 -0.040 1.00 34.15 O ATOM 675 CB ALA A 41 -11.494 -1.175 2.853 1.00 52.14 C ATOM 0 H ALA A 41 -11.988 1.032 1.782 1.00 64.12 H new ATOM 0 HA ALA A 41 -10.806 -1.490 0.875 1.00 44.52 H new ATOM 0 HB1 ALA A 41 -11.522 -2.240 3.082 1.00 52.14 H new ATOM 0 HB2 ALA A 41 -10.543 -0.758 3.185 1.00 52.14 H new ATOM 0 HB3 ALA A 41 -12.311 -0.672 3.369 1.00 52.14 H new ATOM 681 N HIS A 42 -14.091 -1.091 1.190 1.00 23.12 N ATOM 682 CA HIS A 42 -15.351 -1.702 0.784 1.00 1.22 C ATOM 683 C HIS A 42 -15.551 -1.585 -0.730 1.00 52.50 C ATOM 684 O HIS A 42 -16.109 -2.495 -1.343 1.00 70.14 O ATOM 685 CB HIS A 42 -16.536 -1.097 1.556 1.00 30.31 C ATOM 686 CG HIS A 42 -17.603 -2.121 1.861 1.00 25.22 C ATOM 687 ND1 HIS A 42 -17.835 -2.702 3.086 1.00 12.11 N ATOM 688 CD2 HIS A 42 -18.494 -2.667 0.976 1.00 5.14 C ATOM 689 CE1 HIS A 42 -18.858 -3.558 2.945 1.00 13.53 C ATOM 690 NE2 HIS A 42 -19.293 -3.580 1.674 1.00 61.23 N ATOM 0 H HIS A 42 -14.191 -0.276 1.795 1.00 23.12 H new ATOM 0 HA HIS A 42 -15.307 -2.762 1.032 1.00 1.22 H new ATOM 0 HB2 HIS A 42 -16.176 -0.662 2.488 1.00 30.31 H new ATOM 0 HB3 HIS A 42 -16.971 -0.285 0.973 1.00 30.31 H new ATOM 0 HD2 HIS A 42 -18.567 -2.434 -0.076 1.00 5.14 H new ATOM 0 HE1 HIS A 42 -19.276 -4.150 3.746 1.00 13.53 H new ATOM 0 HE2 HIS A 42 -20.051 -4.147 1.295 1.00 61.23 H new ATOM 698 N ALA A 43 -15.086 -0.491 -1.344 1.00 23.21 N ATOM 699 CA ALA A 43 -15.131 -0.263 -2.785 1.00 73.43 C ATOM 700 C ALA A 43 -14.257 -1.257 -3.554 1.00 73.10 C ATOM 701 O ALA A 43 -14.570 -1.570 -4.704 1.00 41.54 O ATOM 702 CB ALA A 43 -14.676 1.168 -3.094 1.00 1.24 C ATOM 0 H ALA A 43 -14.656 0.280 -0.833 1.00 23.21 H new ATOM 0 HA ALA A 43 -16.161 -0.410 -3.110 1.00 73.43 H new ATOM 0 HB1 ALA A 43 -14.710 1.336 -4.170 1.00 1.24 H new ATOM 0 HB2 ALA A 43 -15.338 1.876 -2.595 1.00 1.24 H new ATOM 0 HB3 ALA A 43 -13.656 1.311 -2.737 1.00 1.24 H new ATOM 708 N LEU A 44 -13.204 -1.773 -2.916 1.00 45.32 N ATOM 709 CA LEU A 44 -12.184 -2.626 -3.502 1.00 24.11 C ATOM 710 C LEU A 44 -12.216 -3.961 -2.773 1.00 3.32 C ATOM 711 O LEU A 44 -11.185 -4.599 -2.605 1.00 61.21 O ATOM 712 CB LEU A 44 -10.787 -1.980 -3.413 1.00 41.13 C ATOM 713 CG LEU A 44 -10.657 -0.614 -4.111 1.00 3.35 C ATOM 714 CD1 LEU A 44 -9.234 -0.097 -3.921 1.00 44.44 C ATOM 715 CD2 LEU A 44 -10.895 -0.725 -5.614 1.00 70.00 C ATOM 0 H LEU A 44 -13.037 -1.594 -1.926 1.00 45.32 H new ATOM 0 HA LEU A 44 -12.391 -2.771 -4.562 1.00 24.11 H new ATOM 0 HB2 LEU A 44 -10.525 -1.861 -2.362 1.00 41.13 H new ATOM 0 HB3 LEU A 44 -10.058 -2.664 -3.848 1.00 41.13 H new ATOM 0 HG LEU A 44 -11.400 0.053 -3.674 1.00 3.35 H new ATOM 0 HD11 LEU A 44 -9.130 0.871 -4.412 1.00 44.44 H new ATOM 0 HD12 LEU A 44 -9.025 0.011 -2.857 1.00 44.44 H new ATOM 0 HD13 LEU A 44 -8.529 -0.803 -4.359 1.00 44.44 H new ATOM 0 HD21 LEU A 44 -10.795 0.259 -6.072 1.00 70.00 H new ATOM 0 HD22 LEU A 44 -10.162 -1.404 -6.049 1.00 70.00 H new ATOM 0 HD23 LEU A 44 -11.899 -1.109 -5.796 1.00 70.00 H new ATOM 727 N LYS A 45 -13.398 -4.382 -2.313 1.00 22.42 N ATOM 728 CA LYS A 45 -13.670 -5.737 -1.851 1.00 13.13 C ATOM 729 C LYS A 45 -12.722 -6.246 -0.753 1.00 13.13 C ATOM 730 O LYS A 45 -12.516 -7.451 -0.612 1.00 33.03 O ATOM 731 CB LYS A 45 -13.743 -6.656 -3.095 1.00 43.20 C ATOM 732 CG LYS A 45 -15.099 -7.348 -3.232 1.00 64.00 C ATOM 733 CD LYS A 45 -15.254 -8.504 -2.241 1.00 62.10 C ATOM 734 CE LYS A 45 -16.712 -8.940 -2.120 1.00 11.51 C ATOM 735 NZ LYS A 45 -17.295 -9.384 -3.400 1.00 33.02 N ATOM 0 H LYS A 45 -14.211 -3.769 -2.252 1.00 22.42 H new ATOM 0 HA LYS A 45 -14.630 -5.744 -1.335 1.00 13.13 H new ATOM 0 HB2 LYS A 45 -13.547 -6.066 -3.991 1.00 43.20 H new ATOM 0 HB3 LYS A 45 -12.958 -7.410 -3.032 1.00 43.20 H new ATOM 0 HG2 LYS A 45 -15.895 -6.621 -3.069 1.00 64.00 H new ATOM 0 HG3 LYS A 45 -15.213 -7.724 -4.249 1.00 64.00 H new ATOM 0 HD2 LYS A 45 -14.646 -9.348 -2.566 1.00 62.10 H new ATOM 0 HD3 LYS A 45 -14.881 -8.200 -1.263 1.00 62.10 H new ATOM 0 HE2 LYS A 45 -16.783 -9.751 -1.395 1.00 11.51 H new ATOM 0 HE3 LYS A 45 -17.301 -8.111 -1.728 1.00 11.51 H new ATOM 0 HZ1 LYS A 45 -18.256 -9.746 -3.237 1.00 33.02 H new ATOM 0 HZ2 LYS A 45 -17.335 -8.582 -4.060 1.00 33.02 H new ATOM 0 HZ3 LYS A 45 -16.706 -10.138 -3.807 1.00 33.02 H new ATOM 749 N LEU A 46 -12.133 -5.343 0.024 1.00 74.13 N ATOM 750 CA LEU A 46 -11.136 -5.633 1.049 1.00 1.42 C ATOM 751 C LEU A 46 -11.635 -5.150 2.408 1.00 22.05 C ATOM 752 O LEU A 46 -12.612 -4.408 2.497 1.00 45.32 O ATOM 753 CB LEU A 46 -9.816 -4.932 0.680 1.00 53.40 C ATOM 754 CG LEU A 46 -8.961 -5.622 -0.400 1.00 61.13 C ATOM 755 CD1 LEU A 46 -7.765 -4.718 -0.712 1.00 33.35 C ATOM 756 CD2 LEU A 46 -8.463 -7.020 -0.016 1.00 12.54 C ATOM 0 H LEU A 46 -12.346 -4.348 -0.046 1.00 74.13 H new ATOM 0 HA LEU A 46 -10.967 -6.708 1.106 1.00 1.42 H new ATOM 0 HB2 LEU A 46 -10.047 -3.922 0.341 1.00 53.40 H new ATOM 0 HB3 LEU A 46 -9.215 -4.835 1.584 1.00 53.40 H new ATOM 0 HG LEU A 46 -9.602 -5.769 -1.270 1.00 61.13 H new ATOM 0 HD11 LEU A 46 -7.144 -5.187 -1.475 1.00 33.35 H new ATOM 0 HD12 LEU A 46 -8.122 -3.755 -1.076 1.00 33.35 H new ATOM 0 HD13 LEU A 46 -7.176 -4.568 0.193 1.00 33.35 H new ATOM 0 HD21 LEU A 46 -7.870 -7.432 -0.833 1.00 12.54 H new ATOM 0 HD22 LEU A 46 -7.848 -6.953 0.881 1.00 12.54 H new ATOM 0 HD23 LEU A 46 -9.316 -7.670 0.177 1.00 12.54 H new ATOM 768 N SER A 47 -10.949 -5.542 3.486 1.00 45.54 N ATOM 769 CA SER A 47 -11.071 -4.911 4.799 1.00 54.52 C ATOM 770 C SER A 47 -10.132 -3.702 4.868 1.00 14.52 C ATOM 771 O SER A 47 -9.113 -3.666 4.176 1.00 32.32 O ATOM 772 CB SER A 47 -10.749 -5.915 5.926 1.00 5.11 C ATOM 773 OG SER A 47 -10.261 -7.171 5.466 1.00 61.20 O ATOM 0 H SER A 47 -10.286 -6.317 3.469 1.00 45.54 H new ATOM 0 HA SER A 47 -12.099 -4.578 4.939 1.00 54.52 H new ATOM 0 HB2 SER A 47 -10.008 -5.472 6.592 1.00 5.11 H new ATOM 0 HB3 SER A 47 -11.650 -6.082 6.517 1.00 5.11 H new ATOM 0 HG SER A 47 -10.078 -7.752 6.234 1.00 61.20 H new ATOM 779 N GLU A 48 -10.409 -2.756 5.771 1.00 74.03 N ATOM 780 CA GLU A 48 -9.582 -1.566 6.014 1.00 33.43 C ATOM 781 C GLU A 48 -8.123 -1.961 6.241 1.00 13.22 C ATOM 782 O GLU A 48 -7.199 -1.341 5.714 1.00 24.11 O ATOM 783 CB GLU A 48 -10.088 -0.863 7.280 1.00 45.24 C ATOM 784 CG GLU A 48 -11.485 -0.253 7.130 1.00 64.12 C ATOM 785 CD GLU A 48 -12.177 -0.202 8.492 1.00 23.25 C ATOM 786 OE1 GLU A 48 -11.608 0.359 9.447 1.00 64.42 O ATOM 787 OE2 GLU A 48 -13.251 -0.834 8.638 1.00 13.32 O ATOM 0 H GLU A 48 -11.235 -2.796 6.369 1.00 74.03 H new ATOM 0 HA GLU A 48 -9.648 -0.911 5.146 1.00 33.43 H new ATOM 0 HB2 GLU A 48 -10.100 -1.579 8.102 1.00 45.24 H new ATOM 0 HB3 GLU A 48 -9.385 -0.076 7.553 1.00 45.24 H new ATOM 0 HG2 GLU A 48 -11.410 0.751 6.712 1.00 64.12 H new ATOM 0 HG3 GLU A 48 -12.078 -0.845 6.433 1.00 64.12 H new ATOM 794 N VAL A 49 -7.928 -3.016 7.033 1.00 45.40 N ATOM 795 CA VAL A 49 -6.624 -3.496 7.442 1.00 3.04 C ATOM 796 C VAL A 49 -5.823 -3.975 6.232 1.00 72.24 C ATOM 797 O VAL A 49 -4.631 -3.693 6.165 1.00 64.53 O ATOM 798 CB VAL A 49 -6.802 -4.593 8.504 1.00 45.14 C ATOM 799 CG1 VAL A 49 -5.440 -5.160 8.930 1.00 1.42 C ATOM 800 CG2 VAL A 49 -7.545 -4.048 9.731 1.00 5.41 C ATOM 0 H VAL A 49 -8.697 -3.568 7.413 1.00 45.40 H new ATOM 0 HA VAL A 49 -6.050 -2.684 7.889 1.00 3.04 H new ATOM 0 HB VAL A 49 -7.395 -5.393 8.062 1.00 45.14 H new ATOM 0 HG11 VAL A 49 -5.588 -5.935 9.682 1.00 1.42 H new ATOM 0 HG12 VAL A 49 -4.936 -5.587 8.063 1.00 1.42 H new ATOM 0 HG13 VAL A 49 -4.828 -4.361 9.348 1.00 1.42 H new ATOM 0 HG21 VAL A 49 -7.660 -4.842 10.469 1.00 5.41 H new ATOM 0 HG22 VAL A 49 -6.975 -3.227 10.166 1.00 5.41 H new ATOM 0 HG23 VAL A 49 -8.529 -3.688 9.430 1.00 5.41 H new ATOM 810 N GLN A 50 -6.442 -4.670 5.272 1.00 10.31 N ATOM 811 CA GLN A 50 -5.772 -5.078 4.043 1.00 3.14 C ATOM 812 C GLN A 50 -5.207 -3.828 3.361 1.00 2.22 C ATOM 813 O GLN A 50 -4.005 -3.758 3.103 1.00 71.02 O ATOM 814 CB GLN A 50 -6.752 -5.818 3.122 1.00 3.23 C ATOM 815 CG GLN A 50 -7.251 -7.177 3.640 1.00 31.13 C ATOM 816 CD GLN A 50 -6.233 -8.291 3.406 1.00 24.25 C ATOM 817 OE1 GLN A 50 -5.971 -8.712 2.286 1.00 64.12 O ATOM 818 NE2 GLN A 50 -5.635 -8.795 4.465 1.00 44.14 N ATOM 0 H GLN A 50 -7.418 -4.962 5.329 1.00 10.31 H new ATOM 0 HA GLN A 50 -4.956 -5.765 4.269 1.00 3.14 H new ATOM 0 HB2 GLN A 50 -7.616 -5.176 2.949 1.00 3.23 H new ATOM 0 HB3 GLN A 50 -6.270 -5.972 2.156 1.00 3.23 H new ATOM 0 HG2 GLN A 50 -7.466 -7.101 4.706 1.00 31.13 H new ATOM 0 HG3 GLN A 50 -8.187 -7.432 3.143 1.00 31.13 H new ATOM 0 HE21 GLN A 50 -5.858 -8.439 5.394 1.00 44.14 H new ATOM 0 HE22 GLN A 50 -4.948 -9.541 4.356 1.00 44.14 H new ATOM 827 N VAL A 51 -6.045 -2.813 3.127 1.00 65.14 N ATOM 828 CA VAL A 51 -5.627 -1.566 2.491 1.00 72.34 C ATOM 829 C VAL A 51 -4.488 -0.927 3.301 1.00 73.03 C ATOM 830 O VAL A 51 -3.495 -0.491 2.719 1.00 33.41 O ATOM 831 CB VAL A 51 -6.840 -0.622 2.319 1.00 45.30 C ATOM 832 CG1 VAL A 51 -6.478 0.593 1.455 1.00 65.11 C ATOM 833 CG2 VAL A 51 -8.039 -1.310 1.656 1.00 71.32 C ATOM 0 H VAL A 51 -7.034 -2.836 3.375 1.00 65.14 H new ATOM 0 HA VAL A 51 -5.241 -1.769 1.492 1.00 72.34 H new ATOM 0 HB VAL A 51 -7.112 -0.317 3.329 1.00 45.30 H new ATOM 0 HG11 VAL A 51 -7.350 1.239 1.352 1.00 65.11 H new ATOM 0 HG12 VAL A 51 -5.669 1.149 1.929 1.00 65.11 H new ATOM 0 HG13 VAL A 51 -6.157 0.256 0.469 1.00 65.11 H new ATOM 0 HG21 VAL A 51 -8.860 -0.599 1.562 1.00 71.32 H new ATOM 0 HG22 VAL A 51 -7.752 -1.667 0.667 1.00 71.32 H new ATOM 0 HG23 VAL A 51 -8.358 -2.154 2.268 1.00 71.32 H new ATOM 843 N LYS A 52 -4.584 -0.885 4.637 1.00 25.52 N ATOM 844 CA LYS A 52 -3.516 -0.376 5.504 1.00 52.01 C ATOM 845 C LYS A 52 -2.209 -1.124 5.239 1.00 21.23 C ATOM 846 O LYS A 52 -1.156 -0.487 5.191 1.00 23.11 O ATOM 847 CB LYS A 52 -3.953 -0.447 6.985 1.00 41.13 C ATOM 848 CG LYS A 52 -2.808 -0.172 7.979 1.00 72.50 C ATOM 849 CD LYS A 52 -3.235 -0.162 9.454 1.00 73.40 C ATOM 850 CE LYS A 52 -3.664 -1.564 9.906 1.00 33.45 C ATOM 851 NZ LYS A 52 -3.771 -1.689 11.374 1.00 4.02 N ATOM 0 H LYS A 52 -5.408 -1.204 5.147 1.00 25.52 H new ATOM 0 HA LYS A 52 -3.330 0.673 5.274 1.00 52.01 H new ATOM 0 HB2 LYS A 52 -4.752 0.275 7.155 1.00 41.13 H new ATOM 0 HB3 LYS A 52 -4.368 -1.435 7.186 1.00 41.13 H new ATOM 0 HG2 LYS A 52 -2.035 -0.929 7.842 1.00 72.50 H new ATOM 0 HG3 LYS A 52 -2.357 0.791 7.738 1.00 72.50 H new ATOM 0 HD2 LYS A 52 -2.410 0.188 10.074 1.00 73.40 H new ATOM 0 HD3 LYS A 52 -4.059 0.538 9.594 1.00 73.40 H new ATOM 0 HE2 LYS A 52 -4.626 -1.807 9.455 1.00 33.45 H new ATOM 0 HE3 LYS A 52 -2.945 -2.295 9.536 1.00 33.45 H new ATOM 0 HZ1 LYS A 52 -4.064 -2.656 11.620 1.00 4.02 H new ATOM 0 HZ2 LYS A 52 -2.848 -1.486 11.808 1.00 4.02 H new ATOM 0 HZ3 LYS A 52 -4.477 -1.013 11.729 1.00 4.02 H new ATOM 865 N ILE A 53 -2.239 -2.453 5.106 1.00 42.33 N ATOM 866 CA ILE A 53 -1.034 -3.243 4.877 1.00 54.44 C ATOM 867 C ILE A 53 -0.428 -2.897 3.512 1.00 10.12 C ATOM 868 O ILE A 53 0.791 -2.752 3.418 1.00 31.32 O ATOM 869 CB ILE A 53 -1.291 -4.760 5.016 1.00 23.13 C ATOM 870 CG1 ILE A 53 -1.754 -5.145 6.437 1.00 32.43 C ATOM 871 CG2 ILE A 53 0.025 -5.510 4.740 1.00 44.30 C ATOM 872 CD1 ILE A 53 -2.486 -6.494 6.484 1.00 2.04 C ATOM 0 H ILE A 53 -3.095 -3.005 5.154 1.00 42.33 H new ATOM 0 HA ILE A 53 -0.314 -2.984 5.653 1.00 54.44 H new ATOM 0 HB ILE A 53 -2.075 -5.027 4.307 1.00 23.13 H new ATOM 0 HG12 ILE A 53 -0.888 -5.185 7.097 1.00 32.43 H new ATOM 0 HG13 ILE A 53 -2.413 -4.367 6.822 1.00 32.43 H new ATOM 0 HG21 ILE A 53 -0.141 -6.583 4.835 1.00 44.30 H new ATOM 0 HG22 ILE A 53 0.368 -5.283 3.730 1.00 44.30 H new ATOM 0 HG23 ILE A 53 0.781 -5.195 5.459 1.00 44.30 H new ATOM 0 HD11 ILE A 53 -2.787 -6.709 7.509 1.00 2.04 H new ATOM 0 HD12 ILE A 53 -3.370 -6.450 5.848 1.00 2.04 H new ATOM 0 HD13 ILE A 53 -1.821 -7.281 6.128 1.00 2.04 H new ATOM 884 N TRP A 54 -1.220 -2.763 2.450 1.00 45.00 N ATOM 885 CA TRP A 54 -0.640 -2.460 1.145 1.00 31.33 C ATOM 886 C TRP A 54 -0.035 -1.060 1.149 1.00 5.44 C ATOM 887 O TRP A 54 1.143 -0.910 0.828 1.00 25.22 O ATOM 888 CB TRP A 54 -1.679 -2.653 0.046 1.00 43.40 C ATOM 889 CG TRP A 54 -1.114 -2.955 -1.308 1.00 14.41 C ATOM 890 CD1 TRP A 54 -1.020 -4.191 -1.848 1.00 64.22 C ATOM 891 CD2 TRP A 54 -0.608 -2.029 -2.320 1.00 70.24 C ATOM 892 NE1 TRP A 54 -0.535 -4.091 -3.135 1.00 74.02 N ATOM 893 CE2 TRP A 54 -0.294 -2.779 -3.494 1.00 44.42 C ATOM 894 CE3 TRP A 54 -0.409 -0.633 -2.377 1.00 5.55 C ATOM 895 CZ2 TRP A 54 0.147 -2.167 -4.681 1.00 42.41 C ATOM 896 CZ3 TRP A 54 0.067 -0.023 -3.556 1.00 1.44 C ATOM 897 CH2 TRP A 54 0.326 -0.777 -4.707 1.00 51.43 C ATOM 0 H TRP A 54 -2.236 -2.856 2.464 1.00 45.00 H new ATOM 0 HA TRP A 54 0.173 -3.156 0.936 1.00 31.33 H new ATOM 0 HB2 TRP A 54 -2.346 -3.465 0.335 1.00 43.40 H new ATOM 0 HB3 TRP A 54 -2.286 -1.751 -0.023 1.00 43.40 H new ATOM 0 HD1 TRP A 54 -1.283 -5.112 -1.350 1.00 64.22 H new ATOM 0 HE1 TRP A 54 -0.374 -4.890 -3.748 1.00 74.02 H new ATOM 0 HE3 TRP A 54 -0.623 -0.026 -1.510 1.00 5.55 H new ATOM 0 HZ2 TRP A 54 0.345 -2.760 -5.561 1.00 42.41 H new ATOM 0 HZ3 TRP A 54 0.235 1.044 -3.571 1.00 1.44 H new ATOM 0 HH2 TRP A 54 0.662 -0.290 -5.610 1.00 51.43 H new ATOM 908 N PHE A 55 -0.795 -0.056 1.601 1.00 11.01 N ATOM 909 CA PHE A 55 -0.336 1.325 1.678 1.00 50.02 C ATOM 910 C PHE A 55 0.965 1.428 2.476 1.00 34.45 C ATOM 911 O PHE A 55 1.896 2.085 2.015 1.00 31.25 O ATOM 912 CB PHE A 55 -1.424 2.235 2.266 1.00 63.40 C ATOM 913 CG PHE A 55 -2.450 2.755 1.275 1.00 22.21 C ATOM 914 CD1 PHE A 55 -3.292 1.886 0.550 1.00 44.11 C ATOM 915 CD2 PHE A 55 -2.582 4.144 1.094 1.00 71.10 C ATOM 916 CE1 PHE A 55 -4.279 2.405 -0.310 1.00 24.14 C ATOM 917 CE2 PHE A 55 -3.562 4.648 0.228 1.00 50.22 C ATOM 918 CZ PHE A 55 -4.429 3.789 -0.460 1.00 42.34 C ATOM 0 H PHE A 55 -1.753 -0.186 1.925 1.00 11.01 H new ATOM 0 HA PHE A 55 -0.130 1.667 0.664 1.00 50.02 H new ATOM 0 HB2 PHE A 55 -1.947 1.686 3.049 1.00 63.40 H new ATOM 0 HB3 PHE A 55 -0.941 3.088 2.743 1.00 63.40 H new ATOM 0 HD1 PHE A 55 -3.179 0.817 0.655 1.00 44.11 H new ATOM 0 HD2 PHE A 55 -1.928 4.822 1.622 1.00 71.10 H new ATOM 0 HE1 PHE A 55 -4.923 1.732 -0.856 1.00 24.14 H new ATOM 0 HE2 PHE A 55 -3.650 5.715 0.089 1.00 50.22 H new ATOM 0 HZ PHE A 55 -5.203 4.189 -1.098 1.00 42.34 H new ATOM 928 N GLN A 56 1.067 0.784 3.649 1.00 52.00 N ATOM 929 CA GLN A 56 2.297 0.862 4.436 1.00 2.22 C ATOM 930 C GLN A 56 3.499 0.240 3.725 1.00 24.43 C ATOM 931 O GLN A 56 4.625 0.719 3.871 1.00 61.51 O ATOM 932 CB GLN A 56 2.144 0.254 5.842 1.00 63.22 C ATOM 933 CG GLN A 56 2.021 -1.264 5.867 1.00 23.12 C ATOM 934 CD GLN A 56 1.937 -1.882 7.254 1.00 63.12 C ATOM 935 OE1 GLN A 56 2.924 -2.398 7.778 1.00 41.20 O ATOM 936 NE2 GLN A 56 0.757 -1.904 7.845 1.00 3.05 N ATOM 0 H GLN A 56 0.327 0.216 4.063 1.00 52.00 H new ATOM 0 HA GLN A 56 2.489 1.929 4.548 1.00 2.22 H new ATOM 0 HB2 GLN A 56 3.004 0.546 6.445 1.00 63.22 H new ATOM 0 HB3 GLN A 56 1.262 0.685 6.316 1.00 63.22 H new ATOM 0 HG2 GLN A 56 1.132 -1.550 5.304 1.00 23.12 H new ATOM 0 HG3 GLN A 56 2.879 -1.691 5.347 1.00 23.12 H new ATOM 0 HE21 GLN A 56 -0.048 -1.470 7.393 1.00 3.05 H new ATOM 0 HE22 GLN A 56 0.650 -2.355 8.754 1.00 3.05 H new ATOM 945 N ASN A 57 3.267 -0.842 2.987 1.00 2.05 N ATOM 946 CA ASN A 57 4.337 -1.589 2.357 1.00 24.53 C ATOM 947 C ASN A 57 4.862 -0.850 1.139 1.00 45.01 C ATOM 948 O ASN A 57 6.024 -1.029 0.765 1.00 2.35 O ATOM 949 CB ASN A 57 3.815 -2.990 2.002 1.00 12.15 C ATOM 950 CG ASN A 57 4.093 -3.938 3.156 1.00 42.43 C ATOM 951 OD1 ASN A 57 5.202 -4.440 3.278 1.00 23.11 O ATOM 952 ND2 ASN A 57 3.144 -4.135 4.054 1.00 65.12 N ATOM 0 H ASN A 57 2.335 -1.219 2.813 1.00 2.05 H new ATOM 0 HA ASN A 57 5.177 -1.693 3.044 1.00 24.53 H new ATOM 0 HB2 ASN A 57 2.745 -2.951 1.798 1.00 12.15 H new ATOM 0 HB3 ASN A 57 4.299 -3.352 1.095 1.00 12.15 H new ATOM 0 HD21 ASN A 57 3.328 -4.717 4.871 1.00 65.12 H new ATOM 0 HD22 ASN A 57 2.227 -3.705 3.930 1.00 65.12 H new ATOM 959 N GLU A 58 4.017 -0.027 0.530 1.00 54.13 N ATOM 960 CA GLU A 58 4.358 0.750 -0.649 1.00 50.40 C ATOM 961 C GLU A 58 5.004 2.052 -0.185 1.00 52.31 C ATOM 962 O GLU A 58 6.117 2.357 -0.614 1.00 5.33 O ATOM 963 CB GLU A 58 3.104 0.956 -1.519 1.00 62.50 C ATOM 964 CG GLU A 58 3.411 0.887 -3.025 1.00 62.12 C ATOM 965 CD GLU A 58 3.713 -0.525 -3.568 1.00 72.22 C ATOM 966 OE1 GLU A 58 4.215 -1.392 -2.819 1.00 5.04 O ATOM 967 OE2 GLU A 58 3.541 -0.762 -4.791 1.00 22.15 O ATOM 0 H GLU A 58 3.059 0.120 0.849 1.00 54.13 H new ATOM 0 HA GLU A 58 5.077 0.230 -1.282 1.00 50.40 H new ATOM 0 HB2 GLU A 58 2.363 0.197 -1.268 1.00 62.50 H new ATOM 0 HB3 GLU A 58 2.660 1.924 -1.286 1.00 62.50 H new ATOM 0 HG2 GLU A 58 2.561 1.296 -3.572 1.00 62.12 H new ATOM 0 HG3 GLU A 58 4.265 1.531 -3.236 1.00 62.12 H new ATOM 974 N ARG A 59 4.387 2.793 0.759 1.00 5.21 N ATOM 975 CA ARG A 59 4.938 4.055 1.243 1.00 74.10 C ATOM 976 C ARG A 59 6.392 3.897 1.651 1.00 53.04 C ATOM 977 O ARG A 59 7.225 4.736 1.357 1.00 13.25 O ATOM 978 CB ARG A 59 4.093 4.679 2.369 1.00 4.35 C ATOM 979 CG ARG A 59 4.237 4.000 3.730 1.00 41.21 C ATOM 980 CD ARG A 59 3.375 4.521 4.883 1.00 52.32 C ATOM 981 NE ARG A 59 3.637 3.719 6.099 1.00 70.10 N ATOM 982 CZ ARG A 59 2.916 3.710 7.227 1.00 10.15 C ATOM 983 NH1 ARG A 59 1.914 4.562 7.397 1.00 51.14 N ATOM 984 NH2 ARG A 59 3.192 2.833 8.183 1.00 71.52 N ATOM 0 H ARG A 59 3.504 2.529 1.196 1.00 5.21 H new ATOM 0 HA ARG A 59 4.899 4.757 0.410 1.00 74.10 H new ATOM 0 HB2 ARG A 59 4.368 5.729 2.472 1.00 4.35 H new ATOM 0 HB3 ARG A 59 3.044 4.652 2.074 1.00 4.35 H new ATOM 0 HG2 ARG A 59 4.018 2.940 3.600 1.00 41.21 H new ATOM 0 HG3 ARG A 59 5.282 4.075 4.033 1.00 41.21 H new ATOM 0 HD2 ARG A 59 3.599 5.571 5.072 1.00 52.32 H new ATOM 0 HD3 ARG A 59 2.320 4.463 4.617 1.00 52.32 H new ATOM 0 HE ARG A 59 4.454 3.108 6.075 1.00 70.10 H new ATOM 0 HH11 ARG A 59 1.686 5.234 6.664 1.00 51.14 H new ATOM 0 HH12 ARG A 59 1.372 4.546 8.261 1.00 51.14 H new ATOM 0 HH21 ARG A 59 3.953 2.166 8.059 1.00 71.52 H new ATOM 0 HH22 ARG A 59 2.643 2.826 9.043 1.00 71.52 H new ATOM 998 N ALA A 60 6.704 2.817 2.347 1.00 45.24 N ATOM 999 CA ALA A 60 7.986 2.596 2.990 1.00 4.03 C ATOM 1000 C ALA A 60 9.057 2.094 2.017 1.00 74.12 C ATOM 1001 O ALA A 60 10.236 2.138 2.367 1.00 54.33 O ATOM 1002 CB ALA A 60 7.776 1.639 4.162 1.00 22.24 C ATOM 0 H ALA A 60 6.050 2.046 2.484 1.00 45.24 H new ATOM 0 HA ALA A 60 8.368 3.548 3.359 1.00 4.03 H new ATOM 0 HB1 ALA A 60 8.729 1.459 4.660 1.00 22.24 H new ATOM 0 HB2 ALA A 60 7.074 2.079 4.870 1.00 22.24 H new ATOM 0 HB3 ALA A 60 7.375 0.695 3.793 1.00 22.24 H new ATOM 1008 N LYS A 61 8.689 1.662 0.804 1.00 54.32 N ATOM 1009 CA LYS A 61 9.620 1.451 -0.307 1.00 51.43 C ATOM 1010 C LYS A 61 9.742 2.741 -1.107 1.00 63.11 C ATOM 1011 O LYS A 61 10.862 3.131 -1.450 1.00 21.13 O ATOM 1012 CB LYS A 61 9.105 0.307 -1.203 1.00 31.54 C ATOM 1013 CG LYS A 61 9.890 -0.979 -0.941 1.00 41.24 C ATOM 1014 CD LYS A 61 9.239 -2.247 -1.512 1.00 61.22 C ATOM 1015 CE LYS A 61 9.362 -2.335 -3.037 1.00 33.55 C ATOM 1016 NZ LYS A 61 8.820 -3.609 -3.557 1.00 74.40 N ATOM 0 H LYS A 61 7.721 1.447 0.565 1.00 54.32 H new ATOM 0 HA LYS A 61 10.602 1.176 0.077 1.00 51.43 H new ATOM 0 HB2 LYS A 61 8.045 0.138 -1.012 1.00 31.54 H new ATOM 0 HB3 LYS A 61 9.199 0.589 -2.252 1.00 31.54 H new ATOM 0 HG2 LYS A 61 10.888 -0.874 -1.367 1.00 41.24 H new ATOM 0 HG3 LYS A 61 10.014 -1.102 0.135 1.00 41.24 H new ATOM 0 HD2 LYS A 61 9.704 -3.124 -1.062 1.00 61.22 H new ATOM 0 HD3 LYS A 61 8.185 -2.267 -1.234 1.00 61.22 H new ATOM 0 HE2 LYS A 61 8.831 -1.500 -3.494 1.00 33.55 H new ATOM 0 HE3 LYS A 61 10.409 -2.241 -3.324 1.00 33.55 H new ATOM 0 HZ1 LYS A 61 8.921 -3.632 -4.592 1.00 74.40 H new ATOM 0 HZ2 LYS A 61 9.344 -4.405 -3.140 1.00 74.40 H new ATOM 0 HZ3 LYS A 61 7.814 -3.687 -3.305 1.00 74.40 H new ATOM 1030 N TRP A 62 8.632 3.434 -1.376 1.00 41.40 N ATOM 1031 CA TRP A 62 8.671 4.696 -2.101 1.00 21.25 C ATOM 1032 C TRP A 62 9.478 5.745 -1.336 1.00 51.40 C ATOM 1033 O TRP A 62 10.267 6.462 -1.944 1.00 30.34 O ATOM 1034 CB TRP A 62 7.265 5.202 -2.444 1.00 3.31 C ATOM 1035 CG TRP A 62 7.260 6.029 -3.692 1.00 51.40 C ATOM 1036 CD1 TRP A 62 6.964 5.574 -4.931 1.00 12.33 C ATOM 1037 CD2 TRP A 62 7.714 7.406 -3.873 1.00 70.21 C ATOM 1038 NE1 TRP A 62 7.244 6.555 -5.860 1.00 72.11 N ATOM 1039 CE2 TRP A 62 7.745 7.692 -5.269 1.00 30.12 C ATOM 1040 CE3 TRP A 62 8.149 8.426 -3.001 1.00 62.43 C ATOM 1041 CZ2 TRP A 62 8.237 8.902 -5.779 1.00 21.54 C ATOM 1042 CZ3 TRP A 62 8.640 9.648 -3.499 1.00 63.43 C ATOM 1043 CH2 TRP A 62 8.703 9.879 -4.885 1.00 11.42 C ATOM 0 H TRP A 62 7.696 3.137 -1.100 1.00 41.40 H new ATOM 0 HA TRP A 62 9.179 4.513 -3.048 1.00 21.25 H new ATOM 0 HB2 TRP A 62 6.593 4.353 -2.568 1.00 3.31 H new ATOM 0 HB3 TRP A 62 6.879 5.794 -1.614 1.00 3.31 H new ATOM 0 HD1 TRP A 62 6.570 4.595 -5.158 1.00 12.33 H new ATOM 0 HE1 TRP A 62 7.097 6.450 -6.864 1.00 72.11 H new ATOM 0 HE3 TRP A 62 8.105 8.267 -1.934 1.00 62.43 H new ATOM 0 HZ2 TRP A 62 8.257 9.080 -6.844 1.00 21.54 H new ATOM 0 HZ3 TRP A 62 8.970 10.413 -2.812 1.00 63.43 H new ATOM 0 HH2 TRP A 62 9.109 10.806 -5.261 1.00 11.42 H new ATOM 1054 N LYS A 63 9.389 5.783 -0.002 1.00 23.45 N ATOM 1055 CA LYS A 63 10.177 6.694 0.839 1.00 50.02 C ATOM 1056 C LYS A 63 11.693 6.465 0.750 1.00 43.00 C ATOM 1057 O LYS A 63 12.455 7.162 1.427 1.00 30.51 O ATOM 1058 CB LYS A 63 9.650 6.641 2.288 1.00 45.00 C ATOM 1059 CG LYS A 63 8.331 7.435 2.430 1.00 13.05 C ATOM 1060 CD LYS A 63 8.351 8.499 3.527 1.00 14.01 C ATOM 1061 CE LYS A 63 9.410 9.564 3.235 1.00 10.33 C ATOM 1062 NZ LYS A 63 9.339 10.706 4.160 1.00 73.11 N ATOM 0 H LYS A 63 8.763 5.178 0.530 1.00 23.45 H new ATOM 0 HA LYS A 63 10.040 7.703 0.451 1.00 50.02 H new ATOM 0 HB2 LYS A 63 9.487 5.604 2.581 1.00 45.00 H new ATOM 0 HB3 LYS A 63 10.399 7.050 2.966 1.00 45.00 H new ATOM 0 HG2 LYS A 63 8.106 7.916 1.478 1.00 13.05 H new ATOM 0 HG3 LYS A 63 7.520 6.736 2.633 1.00 13.05 H new ATOM 0 HD2 LYS A 63 7.370 8.967 3.603 1.00 14.01 H new ATOM 0 HD3 LYS A 63 8.556 8.031 4.490 1.00 14.01 H new ATOM 0 HE2 LYS A 63 10.400 9.112 3.298 1.00 10.33 H new ATOM 0 HE3 LYS A 63 9.287 9.922 2.213 1.00 10.33 H new ATOM 0 HZ1 LYS A 63 10.078 11.396 3.917 1.00 73.11 H new ATOM 0 HZ2 LYS A 63 8.405 11.157 4.083 1.00 73.11 H new ATOM 0 HZ3 LYS A 63 9.484 10.373 5.135 1.00 73.11 H new