USER MOD reduce.3.24.130724 H: found=0, std=0, add=453, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 452 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 9 THR OG1 : rot 180:sc= 0.806 USER MOD Single : A 11 TYR OH : rot -50:sc= 1.1 USER MOD Single : A 12 GLN : amide:sc= -2.56! C(o=-2.6!,f=-2.5!) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0.455 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 HIS : no HD1:sc= 0 X(o=0,f=-0.059) USER MOD Single : A 23 ASN : amide:sc= -0.941 K(o=-0.94,f=-0.33) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0.00704 USER MOD Single : A 36 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 41 THR OG1 : rot 180:sc= -0.328 USER MOD Single : A 44 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 GLN : amide:sc= 0.217 X(o=0.22,f=-0.0083) USER MOD Single : A 51 ASN : amide:sc= 0 X(o=0,f=-0.15) USER MOD Single : A 54 MET CE :methyl 167:sc=-0.00523 (180deg=-0.258) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 171 N THR A 9 -10.890 -2.669 1.861 1.00 0.94 N ATOM 172 CA THR A 9 -11.987 -1.807 1.448 1.00 1.03 C ATOM 173 C THR A 9 -11.649 -1.174 0.096 1.00 1.08 C ATOM 174 O THR A 9 -10.475 -1.049 -0.274 1.00 1.05 O ATOM 175 CB THR A 9 -12.337 -0.758 2.525 1.00 1.10 C ATOM 176 OG1 THR A 9 -11.527 0.396 2.431 1.00 2.14 O ATOM 177 CG2 THR A 9 -12.236 -1.322 3.947 1.00 1.62 C ATOM 0 HA THR A 9 -12.887 -2.410 1.330 1.00 1.03 H new ATOM 0 HB THR A 9 -13.373 -0.482 2.330 1.00 1.10 H new ATOM 0 HG1 THR A 9 -11.783 1.033 3.130 1.00 2.14 H new ATOM 0 HG21 THR A 9 -12.492 -0.544 4.666 1.00 1.62 H new ATOM 0 HG22 THR A 9 -12.926 -2.159 4.056 1.00 1.62 H new ATOM 0 HG23 THR A 9 -11.218 -1.665 4.131 1.00 1.62 H new ATOM 185 N ARG A 10 -12.683 -0.747 -0.637 1.00 1.14 N ATOM 186 CA ARG A 10 -12.488 -0.006 -1.873 1.00 1.06 C ATOM 187 C ARG A 10 -11.620 1.219 -1.578 1.00 0.91 C ATOM 188 O ARG A 10 -10.629 1.460 -2.261 1.00 0.81 O ATOM 189 CB ARG A 10 -13.842 0.399 -2.490 1.00 1.17 C ATOM 190 CG ARG A 10 -13.885 0.073 -3.990 1.00 1.67 C ATOM 191 CD ARG A 10 -15.112 0.709 -4.659 1.00 1.90 C ATOM 192 NE ARG A 10 -14.916 2.151 -4.901 1.00 2.26 N ATOM 193 CZ ARG A 10 -14.284 2.683 -5.962 1.00 3.23 C ATOM 194 NH1 ARG A 10 -13.753 1.885 -6.895 1.00 4.00 N ATOM 195 NH2 ARG A 10 -14.180 4.012 -6.083 1.00 3.98 N ATOM 0 H ARG A 10 -13.660 -0.905 -0.390 1.00 1.14 H new ATOM 0 HA ARG A 10 -11.982 -0.636 -2.604 1.00 1.06 H new ATOM 0 HB2 ARG A 10 -14.650 -0.124 -1.978 1.00 1.17 H new ATOM 0 HB3 ARG A 10 -14.008 1.466 -2.342 1.00 1.17 H new ATOM 0 HG2 ARG A 10 -12.976 0.436 -4.470 1.00 1.67 H new ATOM 0 HG3 ARG A 10 -13.910 -1.008 -4.130 1.00 1.67 H new ATOM 0 HD2 ARG A 10 -15.313 0.205 -5.605 1.00 1.90 H new ATOM 0 HD3 ARG A 10 -15.988 0.562 -4.027 1.00 1.90 H new ATOM 0 HE ARG A 10 -15.291 2.797 -4.207 1.00 2.26 H new ATOM 0 HH11 ARG A 10 -13.827 0.872 -6.802 1.00 4.00 H new ATOM 0 HH12 ARG A 10 -13.274 2.290 -7.699 1.00 4.00 H new ATOM 0 HH21 ARG A 10 -14.580 4.622 -5.370 1.00 3.98 H new ATOM 0 HH22 ARG A 10 -13.700 4.415 -6.888 1.00 3.98 H new ATOM 209 N TYR A 11 -11.997 1.976 -0.542 1.00 0.94 N ATOM 210 CA TYR A 11 -11.343 3.219 -0.162 1.00 0.88 C ATOM 211 C TYR A 11 -9.874 2.951 0.132 1.00 0.78 C ATOM 212 O TYR A 11 -8.997 3.605 -0.417 1.00 0.67 O ATOM 213 CB TYR A 11 -12.052 3.807 1.065 1.00 0.97 C ATOM 214 CG TYR A 11 -11.439 5.097 1.570 1.00 0.98 C ATOM 215 CD1 TYR A 11 -11.693 6.288 0.864 1.00 2.36 C ATOM 216 CD2 TYR A 11 -10.634 5.126 2.724 1.00 2.10 C ATOM 217 CE1 TYR A 11 -11.124 7.497 1.291 1.00 2.45 C ATOM 218 CE2 TYR A 11 -10.086 6.346 3.165 1.00 2.05 C ATOM 219 CZ TYR A 11 -10.305 7.526 2.430 1.00 1.11 C ATOM 220 OH TYR A 11 -9.617 8.665 2.722 1.00 1.23 O ATOM 0 H TYR A 11 -12.781 1.732 0.063 1.00 0.94 H new ATOM 0 HA TYR A 11 -11.403 3.940 -0.977 1.00 0.88 H new ATOM 0 HB2 TYR A 11 -13.098 3.986 0.816 1.00 0.97 H new ATOM 0 HB3 TYR A 11 -12.037 3.070 1.868 1.00 0.97 H new ATOM 0 HD1 TYR A 11 -12.328 6.271 -0.009 1.00 2.36 H new ATOM 0 HD2 TYR A 11 -10.437 4.215 3.270 1.00 2.10 H new ATOM 0 HE1 TYR A 11 -11.317 8.407 0.742 1.00 2.45 H new ATOM 0 HE2 TYR A 11 -9.496 6.376 4.069 1.00 2.05 H new ATOM 0 HH TYR A 11 -9.131 8.966 1.926 1.00 1.23 H new ATOM 230 N GLN A 12 -9.624 1.957 0.981 1.00 0.81 N ATOM 231 CA GLN A 12 -8.299 1.526 1.367 1.00 0.72 C ATOM 232 C GLN A 12 -7.441 1.259 0.125 1.00 0.59 C ATOM 233 O GLN A 12 -6.372 1.846 -0.039 1.00 0.46 O ATOM 234 CB GLN A 12 -8.499 0.294 2.248 1.00 0.83 C ATOM 235 CG GLN A 12 -7.211 -0.348 2.732 1.00 0.78 C ATOM 236 CD GLN A 12 -7.556 -1.542 3.615 1.00 1.27 C ATOM 237 OE1 GLN A 12 -8.321 -1.426 4.564 1.00 2.10 O ATOM 238 NE2 GLN A 12 -7.041 -2.720 3.288 1.00 2.38 N ATOM 0 H GLN A 12 -10.366 1.418 1.428 1.00 0.81 H new ATOM 0 HA GLN A 12 -7.755 2.288 1.926 1.00 0.72 H new ATOM 0 HB2 GLN A 12 -9.098 0.575 3.114 1.00 0.83 H new ATOM 0 HB3 GLN A 12 -9.073 -0.447 1.691 1.00 0.83 H new ATOM 0 HG2 GLN A 12 -6.608 -0.669 1.883 1.00 0.78 H new ATOM 0 HG3 GLN A 12 -6.616 0.375 3.291 1.00 0.78 H new ATOM 0 HE21 GLN A 12 -6.405 -2.796 2.494 1.00 2.38 H new ATOM 0 HE22 GLN A 12 -7.281 -3.550 3.831 1.00 2.38 H new ATOM 247 N THR A 13 -7.917 0.383 -0.765 1.00 0.68 N ATOM 248 CA THR A 13 -7.207 0.099 -2.007 1.00 0.65 C ATOM 249 C THR A 13 -7.014 1.368 -2.849 1.00 0.59 C ATOM 250 O THR A 13 -5.912 1.589 -3.340 1.00 0.51 O ATOM 251 CB THR A 13 -7.900 -1.060 -2.746 1.00 0.85 C ATOM 252 OG1 THR A 13 -7.485 -2.267 -2.128 1.00 1.52 O ATOM 253 CG2 THR A 13 -7.566 -1.146 -4.237 1.00 0.86 C ATOM 0 H THR A 13 -8.786 -0.137 -0.646 1.00 0.68 H new ATOM 0 HA THR A 13 -6.194 -0.236 -1.786 1.00 0.65 H new ATOM 0 HB THR A 13 -8.974 -0.887 -2.681 1.00 0.85 H new ATOM 0 HG1 THR A 13 -7.911 -3.027 -2.576 1.00 1.52 H new ATOM 0 HG21 THR A 13 -8.095 -1.989 -4.680 1.00 0.86 H new ATOM 0 HG22 THR A 13 -7.872 -0.224 -4.732 1.00 0.86 H new ATOM 0 HG23 THR A 13 -6.492 -1.286 -4.362 1.00 0.86 H new ATOM 261 N LEU A 14 -8.035 2.217 -3.005 1.00 0.69 N ATOM 262 CA LEU A 14 -7.908 3.484 -3.724 1.00 0.69 C ATOM 263 C LEU A 14 -6.771 4.334 -3.158 1.00 0.55 C ATOM 264 O LEU A 14 -5.889 4.767 -3.899 1.00 0.47 O ATOM 265 CB LEU A 14 -9.228 4.274 -3.680 1.00 0.86 C ATOM 266 CG LEU A 14 -10.017 4.151 -4.990 1.00 1.04 C ATOM 267 CD1 LEU A 14 -10.833 2.858 -5.027 1.00 1.33 C ATOM 268 CD2 LEU A 14 -10.939 5.361 -5.140 1.00 1.18 C ATOM 0 H LEU A 14 -8.970 2.044 -2.636 1.00 0.69 H new ATOM 0 HA LEU A 14 -7.674 3.247 -4.762 1.00 0.69 H new ATOM 0 HB2 LEU A 14 -9.839 3.912 -2.853 1.00 0.86 H new ATOM 0 HB3 LEU A 14 -9.015 5.325 -3.483 1.00 0.86 H new ATOM 0 HG LEU A 14 -9.311 4.121 -5.820 1.00 1.04 H new ATOM 0 HD11 LEU A 14 -11.381 2.800 -5.968 1.00 1.33 H new ATOM 0 HD12 LEU A 14 -10.163 2.002 -4.944 1.00 1.33 H new ATOM 0 HD13 LEU A 14 -11.538 2.849 -4.196 1.00 1.33 H new ATOM 0 HD21 LEU A 14 -11.501 5.277 -6.070 1.00 1.18 H new ATOM 0 HD22 LEU A 14 -11.632 5.397 -4.299 1.00 1.18 H new ATOM 0 HD23 LEU A 14 -10.342 6.273 -5.158 1.00 1.18 H new ATOM 280 N GLU A 15 -6.793 4.588 -1.851 1.00 0.57 N ATOM 281 CA GLU A 15 -5.767 5.365 -1.178 1.00 0.52 C ATOM 282 C GLU A 15 -4.397 4.733 -1.421 1.00 0.36 C ATOM 283 O GLU A 15 -3.420 5.442 -1.660 1.00 0.39 O ATOM 284 CB GLU A 15 -6.073 5.436 0.318 1.00 0.71 C ATOM 285 CG GLU A 15 -7.412 6.160 0.591 1.00 1.01 C ATOM 286 CD GLU A 15 -7.250 7.627 0.996 1.00 1.15 C ATOM 287 OE1 GLU A 15 -6.323 7.899 1.783 1.00 2.16 O ATOM 288 OE2 GLU A 15 -8.081 8.462 0.564 1.00 2.28 O ATOM 0 H GLU A 15 -7.530 4.256 -1.229 1.00 0.57 H new ATOM 0 HA GLU A 15 -5.756 6.379 -1.578 1.00 0.52 H new ATOM 0 HB2 GLU A 15 -6.113 4.428 0.730 1.00 0.71 H new ATOM 0 HB3 GLU A 15 -5.265 5.958 0.831 1.00 0.71 H new ATOM 0 HG2 GLU A 15 -8.032 6.106 -0.304 1.00 1.01 H new ATOM 0 HG3 GLU A 15 -7.946 5.632 1.381 1.00 1.01 H new ATOM 295 N LEU A 16 -4.319 3.400 -1.370 1.00 0.31 N ATOM 296 CA LEU A 16 -3.037 2.734 -1.474 1.00 0.29 C ATOM 297 C LEU A 16 -2.549 2.879 -2.912 1.00 0.34 C ATOM 298 O LEU A 16 -1.372 3.132 -3.153 1.00 0.45 O ATOM 299 CB LEU A 16 -3.172 1.276 -1.026 1.00 0.34 C ATOM 300 CG LEU A 16 -2.927 1.074 0.477 1.00 0.38 C ATOM 301 CD1 LEU A 16 -3.523 -0.268 0.913 1.00 0.46 C ATOM 302 CD2 LEU A 16 -1.464 1.126 0.894 1.00 0.45 C ATOM 0 H LEU A 16 -5.120 2.778 -1.259 1.00 0.31 H new ATOM 0 HA LEU A 16 -2.294 3.186 -0.817 1.00 0.29 H new ATOM 0 HB2 LEU A 16 -4.171 0.918 -1.275 1.00 0.34 H new ATOM 0 HB3 LEU A 16 -2.465 0.664 -1.587 1.00 0.34 H new ATOM 0 HG LEU A 16 -3.414 1.913 0.973 1.00 0.38 H new ATOM 0 HD11 LEU A 16 -3.350 -0.414 1.979 1.00 0.46 H new ATOM 0 HD12 LEU A 16 -4.595 -0.272 0.715 1.00 0.46 H new ATOM 0 HD13 LEU A 16 -3.048 -1.075 0.355 1.00 0.46 H new ATOM 0 HD21 LEU A 16 -1.387 0.974 1.971 1.00 0.45 H new ATOM 0 HD22 LEU A 16 -0.910 0.343 0.376 1.00 0.45 H new ATOM 0 HD23 LEU A 16 -1.046 2.099 0.634 1.00 0.45 H new ATOM 314 N GLU A 17 -3.468 2.790 -3.873 1.00 0.36 N ATOM 315 CA GLU A 17 -3.180 3.087 -5.259 1.00 0.43 C ATOM 316 C GLU A 17 -2.708 4.526 -5.442 1.00 0.38 C ATOM 317 O GLU A 17 -1.739 4.740 -6.160 1.00 0.44 O ATOM 318 CB GLU A 17 -4.366 2.731 -6.164 1.00 0.55 C ATOM 319 CG GLU A 17 -4.046 1.440 -6.925 1.00 0.89 C ATOM 320 CD GLU A 17 -4.882 1.313 -8.180 1.00 1.50 C ATOM 321 OE1 GLU A 17 -4.443 1.931 -9.173 1.00 2.77 O ATOM 322 OE2 GLU A 17 -5.844 0.523 -8.170 1.00 2.20 O ATOM 0 H GLU A 17 -4.433 2.508 -3.703 1.00 0.36 H new ATOM 0 HA GLU A 17 -2.349 2.453 -5.570 1.00 0.43 H new ATOM 0 HB2 GLU A 17 -5.269 2.602 -5.567 1.00 0.55 H new ATOM 0 HB3 GLU A 17 -4.561 3.542 -6.865 1.00 0.55 H new ATOM 0 HG2 GLU A 17 -2.988 1.424 -7.188 1.00 0.89 H new ATOM 0 HG3 GLU A 17 -4.226 0.581 -6.278 1.00 0.89 H new ATOM 329 N LYS A 18 -3.340 5.506 -4.794 1.00 0.38 N ATOM 330 CA LYS A 18 -2.849 6.878 -4.813 1.00 0.47 C ATOM 331 C LYS A 18 -1.409 6.925 -4.294 1.00 0.46 C ATOM 332 O LYS A 18 -0.514 7.416 -4.986 1.00 0.49 O ATOM 333 CB LYS A 18 -3.807 7.799 -4.039 1.00 0.60 C ATOM 334 CG LYS A 18 -3.230 9.204 -3.786 1.00 0.92 C ATOM 335 CD LYS A 18 -4.252 10.150 -3.126 1.00 1.91 C ATOM 336 CE LYS A 18 -5.573 10.262 -3.905 1.00 2.34 C ATOM 337 NZ LYS A 18 -6.409 11.384 -3.426 1.00 3.32 N ATOM 0 H LYS A 18 -4.193 5.371 -4.251 1.00 0.38 H new ATOM 0 HA LYS A 18 -2.826 7.251 -5.837 1.00 0.47 H new ATOM 0 HB2 LYS A 18 -4.740 7.892 -4.596 1.00 0.60 H new ATOM 0 HB3 LYS A 18 -4.051 7.336 -3.083 1.00 0.60 H new ATOM 0 HG2 LYS A 18 -2.350 9.123 -3.148 1.00 0.92 H new ATOM 0 HG3 LYS A 18 -2.900 9.634 -4.732 1.00 0.92 H new ATOM 0 HD2 LYS A 18 -4.463 9.797 -2.116 1.00 1.91 H new ATOM 0 HD3 LYS A 18 -3.810 11.142 -3.031 1.00 1.91 H new ATOM 0 HE2 LYS A 18 -5.358 10.398 -4.965 1.00 2.34 H new ATOM 0 HE3 LYS A 18 -6.130 9.330 -3.810 1.00 2.34 H new ATOM 0 HZ1 LYS A 18 -7.289 11.422 -3.979 1.00 3.32 H new ATOM 0 HZ2 LYS A 18 -6.637 11.243 -2.421 1.00 3.32 H new ATOM 0 HZ3 LYS A 18 -5.889 12.278 -3.541 1.00 3.32 H new ATOM 351 N GLU A 19 -1.166 6.426 -3.078 1.00 0.46 N ATOM 352 CA GLU A 19 0.168 6.502 -2.504 1.00 0.52 C ATOM 353 C GLU A 19 1.186 5.704 -3.342 1.00 0.56 C ATOM 354 O GLU A 19 2.359 6.057 -3.366 1.00 0.79 O ATOM 355 CB GLU A 19 0.180 6.177 -0.995 1.00 0.75 C ATOM 356 CG GLU A 19 0.907 4.864 -0.700 1.00 1.76 C ATOM 357 CD GLU A 19 1.206 4.605 0.763 1.00 2.37 C ATOM 358 OE1 GLU A 19 1.916 5.444 1.359 1.00 2.93 O ATOM 359 OE2 GLU A 19 0.820 3.522 1.233 1.00 3.36 O ATOM 0 H GLU A 19 -1.864 5.975 -2.487 1.00 0.46 H new ATOM 0 HA GLU A 19 0.499 7.539 -2.556 1.00 0.52 H new ATOM 0 HB2 GLU A 19 0.663 6.989 -0.453 1.00 0.75 H new ATOM 0 HB3 GLU A 19 -0.845 6.115 -0.629 1.00 0.75 H new ATOM 0 HG2 GLU A 19 0.304 4.040 -1.082 1.00 1.76 H new ATOM 0 HG3 GLU A 19 1.846 4.855 -1.253 1.00 1.76 H new ATOM 366 N PHE A 20 0.768 4.632 -4.018 1.00 0.48 N ATOM 367 CA PHE A 20 1.637 3.806 -4.855 1.00 0.55 C ATOM 368 C PHE A 20 1.927 4.493 -6.191 1.00 0.48 C ATOM 369 O PHE A 20 3.062 4.524 -6.663 1.00 0.55 O ATOM 370 CB PHE A 20 0.979 2.439 -5.055 1.00 0.62 C ATOM 371 CG PHE A 20 1.735 1.464 -5.938 1.00 0.75 C ATOM 372 CD1 PHE A 20 3.134 1.323 -5.836 1.00 1.88 C ATOM 373 CD2 PHE A 20 1.022 0.656 -6.839 1.00 1.43 C ATOM 374 CE1 PHE A 20 3.808 0.367 -6.613 1.00 1.91 C ATOM 375 CE2 PHE A 20 1.695 -0.309 -7.607 1.00 1.55 C ATOM 376 CZ PHE A 20 3.088 -0.451 -7.498 1.00 1.04 C ATOM 0 H PHE A 20 -0.199 4.309 -3.998 1.00 0.48 H new ATOM 0 HA PHE A 20 2.597 3.667 -4.359 1.00 0.55 H new ATOM 0 HB2 PHE A 20 0.837 1.979 -4.077 1.00 0.62 H new ATOM 0 HB3 PHE A 20 -0.012 2.593 -5.482 1.00 0.62 H new ATOM 0 HD1 PHE A 20 3.690 1.953 -5.157 1.00 1.88 H new ATOM 0 HD2 PHE A 20 -0.046 0.777 -6.942 1.00 1.43 H new ATOM 0 HE1 PHE A 20 4.880 0.261 -6.530 1.00 1.91 H new ATOM 0 HE2 PHE A 20 1.140 -0.943 -8.283 1.00 1.55 H new ATOM 0 HZ PHE A 20 3.605 -1.189 -8.094 1.00 1.04 H new ATOM 386 N HIS A 21 0.902 5.094 -6.800 1.00 0.43 N ATOM 387 CA HIS A 21 1.089 6.014 -7.911 1.00 0.54 C ATOM 388 C HIS A 21 1.992 7.169 -7.486 1.00 0.60 C ATOM 389 O HIS A 21 2.660 7.749 -8.344 1.00 0.71 O ATOM 390 CB HIS A 21 -0.256 6.501 -8.469 1.00 0.59 C ATOM 391 CG HIS A 21 -0.878 5.509 -9.420 1.00 1.73 C ATOM 392 ND1 HIS A 21 -0.627 4.155 -9.446 1.00 3.49 N ATOM 393 CD2 HIS A 21 -1.585 5.818 -10.553 1.00 2.73 C ATOM 394 CE1 HIS A 21 -1.172 3.665 -10.572 1.00 4.54 C ATOM 395 NE2 HIS A 21 -1.759 4.639 -11.284 1.00 4.10 N ATOM 0 H HIS A 21 -0.073 4.954 -6.535 1.00 0.43 H new ATOM 0 HA HIS A 21 1.584 5.485 -8.725 1.00 0.54 H new ATOM 0 HB2 HIS A 21 -0.942 6.688 -7.643 1.00 0.59 H new ATOM 0 HB3 HIS A 21 -0.110 7.451 -8.983 1.00 0.59 H new ATOM 0 HD2 HIS A 21 -1.944 6.798 -10.831 1.00 2.73 H new ATOM 0 HE1 HIS A 21 -1.142 2.626 -10.865 1.00 4.54 H new ATOM 0 HE2 HIS A 21 -2.237 4.539 -12.180 1.00 4.10 H new ATOM 403 N PHE A 22 2.097 7.441 -6.179 1.00 0.59 N ATOM 404 CA PHE A 22 3.028 8.451 -5.726 1.00 0.66 C ATOM 405 C PHE A 22 4.384 7.768 -5.694 1.00 0.57 C ATOM 406 O PHE A 22 5.199 7.934 -6.605 1.00 0.91 O ATOM 407 CB PHE A 22 2.575 9.062 -4.389 1.00 0.77 C ATOM 408 CG PHE A 22 3.622 9.792 -3.571 1.00 0.84 C ATOM 409 CD1 PHE A 22 4.615 10.514 -4.272 1.00 1.89 C ATOM 410 CD2 PHE A 22 3.245 10.253 -2.293 1.00 2.38 C ATOM 411 CE1 PHE A 22 5.340 11.539 -3.644 1.00 1.93 C ATOM 412 CE2 PHE A 22 3.983 11.265 -1.650 1.00 2.42 C ATOM 413 CZ PHE A 22 5.052 11.888 -2.316 1.00 0.99 C ATOM 0 H PHE A 22 1.559 6.983 -5.443 1.00 0.59 H new ATOM 0 HA PHE A 22 3.080 9.314 -6.389 1.00 0.66 H new ATOM 0 HB2 PHE A 22 1.761 9.757 -4.594 1.00 0.77 H new ATOM 0 HB3 PHE A 22 2.163 8.262 -3.774 1.00 0.77 H new ATOM 0 HD1 PHE A 22 4.819 10.274 -5.305 1.00 1.89 H new ATOM 0 HD2 PHE A 22 2.382 9.826 -1.803 1.00 2.38 H new ATOM 0 HE1 PHE A 22 6.119 12.058 -4.183 1.00 1.93 H new ATOM 0 HE2 PHE A 22 3.727 11.563 -0.644 1.00 2.42 H new ATOM 0 HZ PHE A 22 5.649 12.631 -1.808 1.00 0.99 H new ATOM 423 N ASN A 23 4.601 6.957 -4.674 1.00 0.77 N ATOM 424 CA ASN A 23 5.862 6.314 -4.427 1.00 0.71 C ATOM 425 C ASN A 23 5.771 4.879 -4.923 1.00 0.58 C ATOM 426 O ASN A 23 4.917 4.125 -4.467 1.00 0.61 O ATOM 427 CB ASN A 23 6.156 6.324 -2.926 1.00 0.92 C ATOM 428 CG ASN A 23 5.986 7.690 -2.280 1.00 1.72 C ATOM 429 OD1 ASN A 23 6.818 8.574 -2.450 1.00 2.76 O ATOM 430 ND2 ASN A 23 4.905 7.873 -1.527 1.00 2.84 N ATOM 0 H ASN A 23 3.885 6.728 -3.985 1.00 0.77 H new ATOM 0 HA ASN A 23 6.663 6.840 -4.946 1.00 0.71 H new ATOM 0 HB2 ASN A 23 5.495 5.613 -2.430 1.00 0.92 H new ATOM 0 HB3 ASN A 23 7.177 5.979 -2.762 1.00 0.92 H new ATOM 0 HD21 ASN A 23 4.748 8.771 -1.070 1.00 2.84 H new ATOM 0 HD22 ASN A 23 4.233 7.115 -1.407 1.00 2.84 H new ATOM 437 N ARG A 24 6.750 4.447 -5.715 1.00 0.67 N ATOM 438 CA ARG A 24 6.899 3.027 -5.997 1.00 0.76 C ATOM 439 C ARG A 24 7.599 2.288 -4.846 1.00 0.72 C ATOM 440 O ARG A 24 7.357 1.089 -4.716 1.00 0.89 O ATOM 441 CB ARG A 24 7.618 2.796 -7.331 1.00 0.94 C ATOM 442 CG ARG A 24 6.697 2.948 -8.552 1.00 1.45 C ATOM 443 CD ARG A 24 6.019 4.321 -8.628 1.00 2.50 C ATOM 444 NE ARG A 24 5.729 4.718 -10.011 1.00 3.17 N ATOM 445 CZ ARG A 24 5.438 5.978 -10.376 1.00 5.01 C ATOM 446 NH1 ARG A 24 5.156 6.905 -9.451 1.00 6.25 N ATOM 447 NH2 ARG A 24 5.450 6.304 -11.674 1.00 6.00 N ATOM 0 H ARG A 24 7.439 5.050 -6.164 1.00 0.67 H new ATOM 0 HA ARG A 24 5.897 2.608 -6.086 1.00 0.76 H new ATOM 0 HB2 ARG A 24 8.444 3.502 -7.418 1.00 0.94 H new ATOM 0 HB3 ARG A 24 8.052 1.796 -7.334 1.00 0.94 H new ATOM 0 HG2 ARG A 24 7.278 2.786 -9.460 1.00 1.45 H new ATOM 0 HG3 ARG A 24 5.931 2.173 -8.521 1.00 1.45 H new ATOM 0 HD2 ARG A 24 5.092 4.299 -8.056 1.00 2.50 H new ATOM 0 HD3 ARG A 24 6.662 5.069 -8.164 1.00 2.50 H new ATOM 0 HE ARG A 24 5.749 3.999 -10.734 1.00 3.17 H new ATOM 0 HH11 ARG A 24 5.161 6.656 -8.462 1.00 6.25 H new ATOM 0 HH12 ARG A 24 4.936 7.859 -9.736 1.00 6.25 H new ATOM 0 HH21 ARG A 24 5.678 5.599 -12.375 1.00 6.00 H new ATOM 0 HH22 ARG A 24 5.231 7.257 -11.962 1.00 6.00 H new ATOM 461 N TYR A 25 8.390 2.955 -3.987 1.00 0.75 N ATOM 462 CA TYR A 25 8.966 2.353 -2.774 1.00 0.70 C ATOM 463 C TYR A 25 8.490 3.124 -1.540 1.00 0.66 C ATOM 464 O TYR A 25 8.236 4.319 -1.627 1.00 0.69 O ATOM 465 CB TYR A 25 10.507 2.359 -2.826 1.00 0.86 C ATOM 466 CG TYR A 25 11.180 1.124 -3.409 1.00 0.99 C ATOM 467 CD1 TYR A 25 10.592 0.424 -4.478 1.00 1.83 C ATOM 468 CD2 TYR A 25 12.472 0.758 -2.984 1.00 2.21 C ATOM 469 CE1 TYR A 25 11.232 -0.685 -5.045 1.00 1.85 C ATOM 470 CE2 TYR A 25 13.133 -0.334 -3.577 1.00 2.37 C ATOM 471 CZ TYR A 25 12.500 -1.070 -4.594 1.00 1.35 C ATOM 472 OH TYR A 25 13.114 -2.135 -5.181 1.00 1.61 O ATOM 0 H TYR A 25 8.648 3.933 -4.117 1.00 0.75 H new ATOM 0 HA TYR A 25 8.630 1.318 -2.715 1.00 0.70 H new ATOM 0 HB2 TYR A 25 10.824 3.225 -3.408 1.00 0.86 H new ATOM 0 HB3 TYR A 25 10.880 2.502 -1.812 1.00 0.86 H new ATOM 0 HD1 TYR A 25 9.637 0.745 -4.866 1.00 1.83 H new ATOM 0 HD2 TYR A 25 12.958 1.318 -2.199 1.00 2.21 H new ATOM 0 HE1 TYR A 25 10.747 -1.244 -5.831 1.00 1.85 H new ATOM 0 HE2 TYR A 25 14.126 -0.606 -3.251 1.00 2.37 H new ATOM 0 HH TYR A 25 13.988 -2.280 -4.762 1.00 1.61 H new ATOM 482 N LEU A 26 8.412 2.450 -0.388 1.00 0.65 N ATOM 483 CA LEU A 26 8.136 3.055 0.909 1.00 0.67 C ATOM 484 C LEU A 26 9.159 2.534 1.914 1.00 0.68 C ATOM 485 O LEU A 26 9.813 1.519 1.675 1.00 0.92 O ATOM 486 CB LEU A 26 6.726 2.694 1.390 1.00 0.69 C ATOM 487 CG LEU A 26 5.588 3.341 0.591 1.00 0.78 C ATOM 488 CD1 LEU A 26 4.277 2.834 1.189 1.00 0.87 C ATOM 489 CD2 LEU A 26 5.597 4.873 0.674 1.00 0.95 C ATOM 0 H LEU A 26 8.544 1.440 -0.336 1.00 0.65 H new ATOM 0 HA LEU A 26 8.202 4.139 0.819 1.00 0.67 H new ATOM 0 HB2 LEU A 26 6.610 1.611 1.349 1.00 0.69 H new ATOM 0 HB3 LEU A 26 6.628 2.986 2.436 1.00 0.69 H new ATOM 0 HG LEU A 26 5.708 3.075 -0.459 1.00 0.78 H new ATOM 0 HD11 LEU A 26 3.437 3.271 0.648 1.00 0.87 H new ATOM 0 HD12 LEU A 26 4.236 1.748 1.107 1.00 0.87 H new ATOM 0 HD13 LEU A 26 4.221 3.121 2.239 1.00 0.87 H new ATOM 0 HD21 LEU A 26 4.769 5.274 0.089 1.00 0.95 H new ATOM 0 HD22 LEU A 26 5.490 5.182 1.714 1.00 0.95 H new ATOM 0 HD23 LEU A 26 6.539 5.253 0.278 1.00 0.95 H new ATOM 501 N THR A 27 9.272 3.228 3.046 1.00 0.68 N ATOM 502 CA THR A 27 10.175 2.920 4.143 1.00 0.76 C ATOM 503 C THR A 27 9.347 2.523 5.365 1.00 0.66 C ATOM 504 O THR A 27 8.133 2.716 5.383 1.00 0.57 O ATOM 505 CB THR A 27 11.022 4.167 4.429 1.00 0.90 C ATOM 506 OG1 THR A 27 10.179 5.300 4.516 1.00 1.03 O ATOM 507 CG2 THR A 27 12.058 4.380 3.320 1.00 0.91 C ATOM 0 H THR A 27 8.708 4.058 3.227 1.00 0.68 H new ATOM 0 HA THR A 27 10.837 2.091 3.892 1.00 0.76 H new ATOM 0 HB THR A 27 11.547 4.026 5.374 1.00 0.90 H new ATOM 0 HG1 THR A 27 10.719 6.096 4.700 1.00 1.03 H new ATOM 0 HG21 THR A 27 12.649 5.269 3.540 1.00 0.91 H new ATOM 0 HG22 THR A 27 12.715 3.512 3.264 1.00 0.91 H new ATOM 0 HG23 THR A 27 11.548 4.511 2.366 1.00 0.91 H new ATOM 515 N ARG A 28 10.003 1.977 6.396 1.00 0.71 N ATOM 516 CA ARG A 28 9.353 1.561 7.634 1.00 0.65 C ATOM 517 C ARG A 28 8.501 2.699 8.200 1.00 0.55 C ATOM 518 O ARG A 28 7.321 2.517 8.484 1.00 0.51 O ATOM 519 CB ARG A 28 10.434 1.087 8.625 1.00 0.78 C ATOM 520 CG ARG A 28 9.892 0.375 9.878 1.00 0.90 C ATOM 521 CD ARG A 28 9.988 1.230 11.152 1.00 1.35 C ATOM 522 NE ARG A 28 9.767 0.417 12.365 1.00 2.26 N ATOM 523 CZ ARG A 28 10.696 -0.338 12.982 1.00 2.72 C ATOM 524 NH1 ARG A 28 11.932 -0.424 12.475 1.00 3.19 N ATOM 525 NH2 ARG A 28 10.391 -1.007 14.100 1.00 4.14 N ATOM 0 H ARG A 28 11.010 1.812 6.389 1.00 0.71 H new ATOM 0 HA ARG A 28 8.673 0.730 7.445 1.00 0.65 H new ATOM 0 HB2 ARG A 28 11.113 0.411 8.105 1.00 0.78 H new ATOM 0 HB3 ARG A 28 11.022 1.949 8.940 1.00 0.78 H new ATOM 0 HG2 ARG A 28 8.850 0.101 9.710 1.00 0.90 H new ATOM 0 HG3 ARG A 28 10.445 -0.552 10.028 1.00 0.90 H new ATOM 0 HD2 ARG A 28 10.969 1.702 11.202 1.00 1.35 H new ATOM 0 HD3 ARG A 28 9.251 2.032 11.110 1.00 1.35 H new ATOM 0 HE ARG A 28 8.831 0.428 12.770 1.00 2.26 H new ATOM 0 HH11 ARG A 28 12.170 0.082 11.622 1.00 3.19 H new ATOM 0 HH12 ARG A 28 12.636 -0.996 12.942 1.00 3.19 H new ATOM 0 HH21 ARG A 28 9.450 -0.947 14.490 1.00 4.14 H new ATOM 0 HH22 ARG A 28 11.099 -1.577 14.562 1.00 4.14 H new ATOM 539 N ARG A 29 9.115 3.870 8.387 1.00 0.61 N ATOM 540 CA ARG A 29 8.465 5.002 9.029 1.00 0.64 C ATOM 541 C ARG A 29 7.205 5.392 8.252 1.00 0.57 C ATOM 542 O ARG A 29 6.134 5.543 8.840 1.00 0.57 O ATOM 543 CB ARG A 29 9.471 6.158 9.174 1.00 0.84 C ATOM 544 CG ARG A 29 9.136 7.089 10.352 1.00 1.23 C ATOM 545 CD ARG A 29 10.409 7.668 10.994 1.00 2.46 C ATOM 546 NE ARG A 29 11.296 6.618 11.534 1.00 3.94 N ATOM 547 CZ ARG A 29 11.082 5.894 12.646 1.00 4.99 C ATOM 548 NH1 ARG A 29 10.021 6.151 13.419 1.00 4.92 N ATOM 549 NH2 ARG A 29 11.927 4.909 12.974 1.00 6.74 N ATOM 0 H ARG A 29 10.075 4.054 8.096 1.00 0.61 H new ATOM 0 HA ARG A 29 8.139 4.734 10.034 1.00 0.64 H new ATOM 0 HB2 ARG A 29 10.472 5.749 9.312 1.00 0.84 H new ATOM 0 HB3 ARG A 29 9.488 6.738 8.251 1.00 0.84 H new ATOM 0 HG2 ARG A 29 8.500 7.903 10.004 1.00 1.23 H new ATOM 0 HG3 ARG A 29 8.567 6.539 11.102 1.00 1.23 H new ATOM 0 HD2 ARG A 29 10.953 8.253 10.252 1.00 2.46 H new ATOM 0 HD3 ARG A 29 10.129 8.351 11.796 1.00 2.46 H new ATOM 0 HE ARG A 29 12.152 6.424 11.014 1.00 3.94 H new ATOM 0 HH11 ARG A 29 9.373 6.897 13.165 1.00 4.92 H new ATOM 0 HH12 ARG A 29 9.859 5.601 14.263 1.00 4.92 H new ATOM 0 HH21 ARG A 29 12.732 4.709 12.380 1.00 6.74 H new ATOM 0 HH22 ARG A 29 11.766 4.359 13.818 1.00 6.74 H new ATOM 563 N ARG A 30 7.334 5.510 6.922 1.00 0.58 N ATOM 564 CA ARG A 30 6.182 5.746 6.067 1.00 0.52 C ATOM 565 C ARG A 30 5.142 4.675 6.338 1.00 0.48 C ATOM 566 O ARG A 30 3.989 4.996 6.586 1.00 0.54 O ATOM 567 CB ARG A 30 6.539 5.722 4.568 1.00 0.59 C ATOM 568 CG ARG A 30 6.546 7.106 3.910 1.00 1.06 C ATOM 569 CD ARG A 30 5.193 7.839 3.941 1.00 0.83 C ATOM 570 NE ARG A 30 4.191 7.394 2.944 1.00 1.38 N ATOM 571 CZ ARG A 30 3.394 8.262 2.290 1.00 1.94 C ATOM 572 NH1 ARG A 30 3.253 9.519 2.720 1.00 2.69 N ATOM 573 NH2 ARG A 30 2.728 7.884 1.202 1.00 2.63 N ATOM 0 H ARG A 30 8.223 5.445 6.426 1.00 0.58 H new ATOM 0 HA ARG A 30 5.801 6.741 6.299 1.00 0.52 H new ATOM 0 HB2 ARG A 30 7.522 5.267 4.446 1.00 0.59 H new ATOM 0 HB3 ARG A 30 5.826 5.085 4.045 1.00 0.59 H new ATOM 0 HG2 ARG A 30 7.291 7.726 4.408 1.00 1.06 H new ATOM 0 HG3 ARG A 30 6.862 6.999 2.872 1.00 1.06 H new ATOM 0 HD2 ARG A 30 4.763 7.724 4.936 1.00 0.83 H new ATOM 0 HD3 ARG A 30 5.375 8.903 3.794 1.00 0.83 H new ATOM 0 HE ARG A 30 4.102 6.397 2.746 1.00 1.38 H new ATOM 0 HH11 ARG A 30 3.752 9.832 3.553 1.00 2.69 H new ATOM 0 HH12 ARG A 30 2.647 10.166 2.215 1.00 2.69 H new ATOM 0 HH21 ARG A 30 2.818 6.929 0.855 1.00 2.63 H new ATOM 0 HH22 ARG A 30 2.128 8.549 0.715 1.00 2.63 H new ATOM 587 N ARG A 31 5.554 3.406 6.283 1.00 0.49 N ATOM 588 CA ARG A 31 4.646 2.288 6.449 1.00 0.54 C ATOM 589 C ARG A 31 3.844 2.434 7.743 1.00 0.53 C ATOM 590 O ARG A 31 2.634 2.244 7.728 1.00 0.53 O ATOM 591 CB ARG A 31 5.391 0.953 6.370 1.00 0.65 C ATOM 592 CG ARG A 31 4.435 -0.120 5.837 1.00 0.80 C ATOM 593 CD ARG A 31 5.072 -1.507 5.892 1.00 0.98 C ATOM 594 NE ARG A 31 6.334 -1.535 5.141 1.00 1.14 N ATOM 595 CZ ARG A 31 7.283 -2.468 5.295 1.00 1.94 C ATOM 596 NH1 ARG A 31 7.026 -3.545 6.047 1.00 2.60 N ATOM 597 NH2 ARG A 31 8.476 -2.316 4.707 1.00 2.77 N ATOM 0 H ARG A 31 6.524 3.134 6.122 1.00 0.49 H new ATOM 0 HA ARG A 31 3.933 2.295 5.625 1.00 0.54 H new ATOM 0 HB2 ARG A 31 6.258 1.044 5.716 1.00 0.65 H new ATOM 0 HB3 ARG A 31 5.763 0.670 7.355 1.00 0.65 H new ATOM 0 HG2 ARG A 31 3.516 -0.116 6.424 1.00 0.80 H new ATOM 0 HG3 ARG A 31 4.158 0.115 4.809 1.00 0.80 H new ATOM 0 HD2 ARG A 31 5.255 -1.786 6.930 1.00 0.98 H new ATOM 0 HD3 ARG A 31 4.383 -2.245 5.480 1.00 0.98 H new ATOM 0 HE ARG A 31 6.499 -0.796 4.458 1.00 1.14 H new ATOM 0 HH11 ARG A 31 6.116 -3.649 6.495 1.00 2.60 H new ATOM 0 HH12 ARG A 31 7.740 -4.262 6.172 1.00 2.60 H new ATOM 0 HH21 ARG A 31 8.664 -1.489 4.141 1.00 2.77 H new ATOM 0 HH22 ARG A 31 9.197 -3.027 4.825 1.00 2.77 H new ATOM 611 N ILE A 32 4.497 2.811 8.845 1.00 0.55 N ATOM 612 CA ILE A 32 3.801 3.131 10.088 1.00 0.61 C ATOM 613 C ILE A 32 2.795 4.272 9.854 1.00 0.54 C ATOM 614 O ILE A 32 1.652 4.193 10.303 1.00 0.57 O ATOM 615 CB ILE A 32 4.810 3.402 11.229 1.00 0.72 C ATOM 616 CG1 ILE A 32 5.210 2.097 11.946 1.00 0.92 C ATOM 617 CG2 ILE A 32 4.236 4.340 12.303 1.00 0.96 C ATOM 618 CD1 ILE A 32 5.987 1.105 11.078 1.00 1.38 C ATOM 0 H ILE A 32 5.512 2.902 8.899 1.00 0.55 H new ATOM 0 HA ILE A 32 3.216 2.272 10.415 1.00 0.61 H new ATOM 0 HB ILE A 32 5.672 3.865 10.749 1.00 0.72 H new ATOM 0 HG12 ILE A 32 5.814 2.348 12.818 1.00 0.92 H new ATOM 0 HG13 ILE A 32 4.307 1.609 12.313 1.00 0.92 H new ATOM 0 HG21 ILE A 32 4.981 4.500 13.082 1.00 0.96 H new ATOM 0 HG22 ILE A 32 3.975 5.296 11.849 1.00 0.96 H new ATOM 0 HG23 ILE A 32 3.345 3.890 12.740 1.00 0.96 H new ATOM 0 HD11 ILE A 32 6.226 0.218 11.664 1.00 1.38 H new ATOM 0 HD12 ILE A 32 5.380 0.820 10.219 1.00 1.38 H new ATOM 0 HD13 ILE A 32 6.910 1.570 10.731 1.00 1.38 H new ATOM 630 N GLU A 33 3.192 5.336 9.149 1.00 0.50 N ATOM 631 CA GLU A 33 2.290 6.448 8.869 1.00 0.57 C ATOM 632 C GLU A 33 1.054 6.003 8.068 1.00 0.59 C ATOM 633 O GLU A 33 -0.069 6.198 8.529 1.00 0.65 O ATOM 634 CB GLU A 33 3.045 7.679 8.324 1.00 0.62 C ATOM 635 CG GLU A 33 2.691 8.133 6.898 1.00 0.66 C ATOM 636 CD GLU A 33 3.507 9.345 6.457 1.00 1.46 C ATOM 637 OE1 GLU A 33 4.425 9.738 7.206 1.00 2.37 O ATOM 638 OE2 GLU A 33 3.250 9.812 5.325 1.00 2.08 O ATOM 0 H GLU A 33 4.130 5.447 8.764 1.00 0.50 H new ATOM 0 HA GLU A 33 1.870 6.799 9.811 1.00 0.57 H new ATOM 0 HB2 GLU A 33 2.866 8.514 9.001 1.00 0.62 H new ATOM 0 HB3 GLU A 33 4.113 7.465 8.357 1.00 0.62 H new ATOM 0 HG2 GLU A 33 2.863 7.310 6.204 1.00 0.66 H new ATOM 0 HG3 GLU A 33 1.629 8.375 6.849 1.00 0.66 H new ATOM 645 N ILE A 34 1.211 5.366 6.901 1.00 0.56 N ATOM 646 CA ILE A 34 0.072 4.887 6.133 1.00 0.58 C ATOM 647 C ILE A 34 -0.696 3.850 6.967 1.00 0.51 C ATOM 648 O ILE A 34 -1.923 3.839 6.941 1.00 0.57 O ATOM 649 CB ILE A 34 0.502 4.451 4.711 1.00 0.66 C ATOM 650 CG1 ILE A 34 -0.521 3.576 3.979 1.00 1.37 C ATOM 651 CG2 ILE A 34 1.838 3.708 4.681 1.00 1.74 C ATOM 652 CD1 ILE A 34 -1.378 4.320 2.956 1.00 1.86 C ATOM 0 H ILE A 34 2.117 5.174 6.474 1.00 0.56 H new ATOM 0 HA ILE A 34 -0.643 5.687 5.939 1.00 0.58 H new ATOM 0 HB ILE A 34 0.590 5.406 4.192 1.00 0.66 H new ATOM 0 HG12 ILE A 34 0.008 2.769 3.472 1.00 1.37 H new ATOM 0 HG13 ILE A 34 -1.178 3.114 4.716 1.00 1.37 H new ATOM 0 HG21 ILE A 34 2.078 3.432 3.654 1.00 1.74 H new ATOM 0 HG22 ILE A 34 2.622 4.354 5.076 1.00 1.74 H new ATOM 0 HG23 ILE A 34 1.767 2.808 5.291 1.00 1.74 H new ATOM 0 HD11 ILE A 34 -2.073 3.623 2.487 1.00 1.86 H new ATOM 0 HD12 ILE A 34 -1.939 5.110 3.456 1.00 1.86 H new ATOM 0 HD13 ILE A 34 -0.735 4.759 2.193 1.00 1.86 H new ATOM 664 N ALA A 35 -0.012 3.014 7.754 1.00 0.45 N ATOM 665 CA ALA A 35 -0.671 2.061 8.639 1.00 0.48 C ATOM 666 C ALA A 35 -1.624 2.765 9.605 1.00 0.53 C ATOM 667 O ALA A 35 -2.778 2.354 9.711 1.00 0.62 O ATOM 668 CB ALA A 35 0.350 1.213 9.401 1.00 0.53 C ATOM 0 H ALA A 35 1.007 2.982 7.793 1.00 0.45 H new ATOM 0 HA ALA A 35 -1.263 1.392 8.015 1.00 0.48 H new ATOM 0 HB1 ALA A 35 -0.173 0.512 10.052 1.00 0.53 H new ATOM 0 HB2 ALA A 35 0.965 0.659 8.692 1.00 0.53 H new ATOM 0 HB3 ALA A 35 0.986 1.863 10.003 1.00 0.53 H new ATOM 674 N HIS A 36 -1.163 3.810 10.303 1.00 0.57 N ATOM 675 CA HIS A 36 -1.969 4.472 11.326 1.00 0.66 C ATOM 676 C HIS A 36 -3.029 5.371 10.684 1.00 0.60 C ATOM 677 O HIS A 36 -4.151 5.456 11.178 1.00 0.70 O ATOM 678 CB HIS A 36 -1.086 5.157 12.389 1.00 0.83 C ATOM 679 CG HIS A 36 -1.182 6.659 12.480 1.00 1.89 C ATOM 680 ND1 HIS A 36 -1.709 7.381 13.528 1.00 2.95 N ATOM 681 CD2 HIS A 36 -0.658 7.554 11.592 1.00 3.10 C ATOM 682 CE1 HIS A 36 -1.510 8.684 13.263 1.00 4.15 C ATOM 683 NE2 HIS A 36 -0.872 8.840 12.092 1.00 4.40 N ATOM 0 H HIS A 36 -0.235 4.213 10.175 1.00 0.57 H new ATOM 0 HA HIS A 36 -2.529 3.722 11.884 1.00 0.66 H new ATOM 0 HB2 HIS A 36 -1.340 4.740 13.363 1.00 0.83 H new ATOM 0 HB3 HIS A 36 -0.047 4.893 12.190 1.00 0.83 H new ATOM 0 HD2 HIS A 36 -0.164 7.310 10.663 1.00 3.10 H new ATOM 0 HE1 HIS A 36 -1.821 9.495 13.905 1.00 4.15 H new ATOM 0 HE2 HIS A 36 -0.599 9.720 11.656 1.00 4.40 H new ATOM 691 N ALA A 37 -2.681 6.019 9.570 1.00 0.54 N ATOM 692 CA ALA A 37 -3.603 6.816 8.776 1.00 0.56 C ATOM 693 C ALA A 37 -4.757 5.958 8.274 1.00 0.44 C ATOM 694 O ALA A 37 -5.923 6.290 8.480 1.00 0.52 O ATOM 695 CB ALA A 37 -2.833 7.456 7.620 1.00 0.72 C ATOM 0 H ALA A 37 -1.733 6.001 9.193 1.00 0.54 H new ATOM 0 HA ALA A 37 -4.036 7.605 9.391 1.00 0.56 H new ATOM 0 HB1 ALA A 37 -3.514 8.056 7.017 1.00 0.72 H new ATOM 0 HB2 ALA A 37 -2.043 8.093 8.018 1.00 0.72 H new ATOM 0 HB3 ALA A 37 -2.392 6.675 7.000 1.00 0.72 H new ATOM 701 N LEU A 38 -4.426 4.862 7.591 1.00 0.51 N ATOM 702 CA LEU A 38 -5.403 4.060 6.875 1.00 0.47 C ATOM 703 C LEU A 38 -6.038 2.988 7.760 1.00 0.52 C ATOM 704 O LEU A 38 -7.138 2.525 7.475 1.00 0.88 O ATOM 705 CB LEU A 38 -4.732 3.477 5.626 1.00 0.46 C ATOM 706 CG LEU A 38 -5.676 3.416 4.422 1.00 0.53 C ATOM 707 CD1 LEU A 38 -6.128 4.827 4.011 1.00 0.66 C ATOM 708 CD2 LEU A 38 -4.899 2.786 3.266 1.00 0.70 C ATOM 0 H LEU A 38 -3.471 4.510 7.522 1.00 0.51 H new ATOM 0 HA LEU A 38 -6.235 4.694 6.567 1.00 0.47 H new ATOM 0 HB2 LEU A 38 -3.862 4.082 5.370 1.00 0.46 H new ATOM 0 HB3 LEU A 38 -4.368 2.474 5.849 1.00 0.46 H new ATOM 0 HG LEU A 38 -6.562 2.834 4.675 1.00 0.53 H new ATOM 0 HD11 LEU A 38 -6.798 4.759 3.154 1.00 0.66 H new ATOM 0 HD12 LEU A 38 -6.650 5.299 4.843 1.00 0.66 H new ATOM 0 HD13 LEU A 38 -5.257 5.425 3.744 1.00 0.66 H new ATOM 0 HD21 LEU A 38 -5.540 2.725 2.387 1.00 0.70 H new ATOM 0 HD22 LEU A 38 -4.027 3.399 3.037 1.00 0.70 H new ATOM 0 HD23 LEU A 38 -4.575 1.784 3.549 1.00 0.70 H new ATOM 720 N SER A 39 -5.349 2.612 8.840 1.00 0.73 N ATOM 721 CA SER A 39 -5.784 1.650 9.844 1.00 0.93 C ATOM 722 C SER A 39 -5.529 0.237 9.320 1.00 0.86 C ATOM 723 O SER A 39 -6.452 -0.545 9.096 1.00 1.00 O ATOM 724 CB SER A 39 -7.232 1.903 10.291 1.00 1.24 C ATOM 725 OG SER A 39 -7.441 1.365 11.585 1.00 2.09 O ATOM 0 H SER A 39 -4.425 2.993 9.044 1.00 0.73 H new ATOM 0 HA SER A 39 -5.198 1.772 10.755 1.00 0.93 H new ATOM 0 HB2 SER A 39 -7.438 2.973 10.296 1.00 1.24 H new ATOM 0 HB3 SER A 39 -7.925 1.448 9.583 1.00 1.24 H new ATOM 0 HG SER A 39 -8.366 1.532 11.863 1.00 2.09 H new ATOM 731 N LEU A 40 -4.250 -0.075 9.109 1.00 0.70 N ATOM 732 CA LEU A 40 -3.776 -1.363 8.621 1.00 0.64 C ATOM 733 C LEU A 40 -2.528 -1.762 9.399 1.00 0.54 C ATOM 734 O LEU A 40 -2.068 -1.018 10.261 1.00 0.60 O ATOM 735 CB LEU A 40 -3.474 -1.255 7.120 1.00 0.65 C ATOM 736 CG LEU A 40 -4.702 -1.545 6.248 1.00 0.80 C ATOM 737 CD1 LEU A 40 -4.481 -0.940 4.857 1.00 0.93 C ATOM 738 CD2 LEU A 40 -4.943 -3.055 6.139 1.00 0.91 C ATOM 0 H LEU A 40 -3.493 0.587 9.280 1.00 0.70 H new ATOM 0 HA LEU A 40 -4.538 -2.128 8.767 1.00 0.64 H new ATOM 0 HB2 LEU A 40 -3.104 -0.254 6.899 1.00 0.65 H new ATOM 0 HB3 LEU A 40 -2.677 -1.953 6.862 1.00 0.65 H new ATOM 0 HG LEU A 40 -5.583 -1.096 6.707 1.00 0.80 H new ATOM 0 HD11 LEU A 40 -5.350 -1.142 4.230 1.00 0.93 H new ATOM 0 HD12 LEU A 40 -4.341 0.137 4.947 1.00 0.93 H new ATOM 0 HD13 LEU A 40 -3.595 -1.385 4.403 1.00 0.93 H new ATOM 0 HD21 LEU A 40 -5.818 -3.240 5.516 1.00 0.91 H new ATOM 0 HD22 LEU A 40 -4.071 -3.531 5.690 1.00 0.91 H new ATOM 0 HD23 LEU A 40 -5.111 -3.469 7.133 1.00 0.91 H new ATOM 750 N THR A 41 -1.985 -2.942 9.094 1.00 0.55 N ATOM 751 CA THR A 41 -0.751 -3.442 9.673 1.00 0.56 C ATOM 752 C THR A 41 0.338 -3.409 8.602 1.00 0.54 C ATOM 753 O THR A 41 0.042 -3.490 7.403 1.00 0.60 O ATOM 754 CB THR A 41 -0.978 -4.870 10.183 1.00 0.64 C ATOM 755 OG1 THR A 41 -1.253 -5.730 9.096 1.00 0.99 O ATOM 756 CG2 THR A 41 -2.159 -4.942 11.159 1.00 1.04 C ATOM 0 H THR A 41 -2.405 -3.585 8.423 1.00 0.55 H new ATOM 0 HA THR A 41 -0.439 -2.822 10.514 1.00 0.56 H new ATOM 0 HB THR A 41 -0.069 -5.177 10.701 1.00 0.64 H new ATOM 0 HG1 THR A 41 -1.395 -6.641 9.428 1.00 0.99 H new ATOM 0 HG21 THR A 41 -2.288 -5.970 11.498 1.00 1.04 H new ATOM 0 HG22 THR A 41 -1.962 -4.299 12.017 1.00 1.04 H new ATOM 0 HG23 THR A 41 -3.067 -4.609 10.657 1.00 1.04 H new ATOM 764 N GLU A 42 1.598 -3.334 9.035 1.00 0.53 N ATOM 765 CA GLU A 42 2.765 -3.326 8.176 1.00 0.55 C ATOM 766 C GLU A 42 2.705 -4.494 7.199 1.00 0.54 C ATOM 767 O GLU A 42 2.940 -4.317 6.007 1.00 0.54 O ATOM 768 CB GLU A 42 4.046 -3.397 9.024 1.00 0.70 C ATOM 769 CG GLU A 42 4.321 -2.098 9.800 1.00 1.80 C ATOM 770 CD GLU A 42 3.397 -1.886 10.990 1.00 3.09 C ATOM 771 OE1 GLU A 42 2.728 -2.872 11.376 1.00 3.97 O ATOM 772 OE2 GLU A 42 3.363 -0.733 11.462 1.00 4.23 O ATOM 0 H GLU A 42 1.833 -3.276 10.026 1.00 0.53 H new ATOM 0 HA GLU A 42 2.778 -2.398 7.605 1.00 0.55 H new ATOM 0 HB2 GLU A 42 3.964 -4.225 9.728 1.00 0.70 H new ATOM 0 HB3 GLU A 42 4.894 -3.613 8.375 1.00 0.70 H new ATOM 0 HG2 GLU A 42 5.353 -2.107 10.150 1.00 1.80 H new ATOM 0 HG3 GLU A 42 4.222 -1.252 9.120 1.00 1.80 H new ATOM 779 N ARG A 43 2.417 -5.695 7.709 1.00 0.62 N ATOM 780 CA ARG A 43 2.331 -6.881 6.873 1.00 0.65 C ATOM 781 C ARG A 43 1.208 -6.763 5.835 1.00 0.64 C ATOM 782 O ARG A 43 1.446 -7.033 4.661 1.00 0.67 O ATOM 783 CB ARG A 43 2.273 -8.172 7.704 1.00 0.70 C ATOM 784 CG ARG A 43 1.211 -8.209 8.816 1.00 1.95 C ATOM 785 CD ARG A 43 1.853 -8.284 10.213 1.00 3.14 C ATOM 786 NE ARG A 43 0.899 -8.701 11.257 1.00 4.15 N ATOM 787 CZ ARG A 43 0.416 -9.949 11.414 1.00 4.71 C ATOM 788 NH1 ARG A 43 0.730 -10.915 10.546 1.00 4.40 N ATOM 789 NH2 ARG A 43 -0.390 -10.243 12.437 1.00 6.03 N ATOM 0 H ARG A 43 2.240 -5.865 8.699 1.00 0.62 H new ATOM 0 HA ARG A 43 3.256 -6.949 6.301 1.00 0.65 H new ATOM 0 HB2 ARG A 43 2.093 -9.008 7.028 1.00 0.70 H new ATOM 0 HB3 ARG A 43 3.251 -8.334 8.157 1.00 0.70 H new ATOM 0 HG2 ARG A 43 0.584 -7.320 8.751 1.00 1.95 H new ATOM 0 HG3 ARG A 43 0.559 -9.070 8.668 1.00 1.95 H new ATOM 0 HD2 ARG A 43 2.687 -8.985 10.188 1.00 3.14 H new ATOM 0 HD3 ARG A 43 2.265 -7.309 10.472 1.00 3.14 H new ATOM 0 HE ARG A 43 0.579 -7.988 11.913 1.00 4.15 H new ATOM 0 HH11 ARG A 43 1.341 -10.711 9.755 1.00 4.40 H new ATOM 0 HH12 ARG A 43 0.359 -11.856 10.674 1.00 4.40 H new ATOM 0 HH21 ARG A 43 -0.646 -9.520 13.109 1.00 6.03 H new ATOM 0 HH22 ARG A 43 -0.750 -11.191 12.546 1.00 6.03 H new ATOM 803 N GLN A 44 0.001 -6.339 6.229 1.00 0.62 N ATOM 804 CA GLN A 44 -1.105 -6.217 5.280 1.00 0.59 C ATOM 805 C GLN A 44 -0.733 -5.226 4.178 1.00 0.47 C ATOM 806 O GLN A 44 -0.868 -5.533 2.995 1.00 0.44 O ATOM 807 CB GLN A 44 -2.386 -5.775 5.995 1.00 0.65 C ATOM 808 CG GLN A 44 -2.919 -6.847 6.954 1.00 1.17 C ATOM 809 CD GLN A 44 -3.837 -7.854 6.280 1.00 1.40 C ATOM 810 OE1 GLN A 44 -3.384 -8.879 5.782 1.00 2.60 O ATOM 811 NE2 GLN A 44 -5.143 -7.607 6.323 1.00 1.96 N ATOM 0 H GLN A 44 -0.230 -6.078 7.188 1.00 0.62 H new ATOM 0 HA GLN A 44 -1.292 -7.192 4.830 1.00 0.59 H new ATOM 0 HB2 GLN A 44 -2.191 -4.858 6.551 1.00 0.65 H new ATOM 0 HB3 GLN A 44 -3.151 -5.541 5.254 1.00 0.65 H new ATOM 0 HG2 GLN A 44 -2.077 -7.376 7.401 1.00 1.17 H new ATOM 0 HG3 GLN A 44 -3.459 -6.361 7.767 1.00 1.17 H new ATOM 0 HE21 GLN A 44 -5.485 -6.744 6.745 1.00 1.96 H new ATOM 0 HE22 GLN A 44 -5.803 -8.281 5.934 1.00 1.96 H new ATOM 820 N ILE A 45 -0.232 -4.051 4.566 1.00 0.45 N ATOM 821 CA ILE A 45 0.237 -3.049 3.616 1.00 0.41 C ATOM 822 C ILE A 45 1.312 -3.645 2.706 1.00 0.39 C ATOM 823 O ILE A 45 1.221 -3.540 1.486 1.00 0.37 O ATOM 824 CB ILE A 45 0.669 -1.778 4.383 1.00 0.47 C ATOM 825 CG1 ILE A 45 -0.604 -0.941 4.575 1.00 0.86 C ATOM 826 CG2 ILE A 45 1.738 -0.944 3.667 1.00 0.68 C ATOM 827 CD1 ILE A 45 -0.429 0.292 5.459 1.00 0.71 C ATOM 0 H ILE A 45 -0.142 -3.772 5.543 1.00 0.45 H new ATOM 0 HA ILE A 45 -0.565 -2.740 2.945 1.00 0.41 H new ATOM 0 HB ILE A 45 1.131 -2.078 5.324 1.00 0.47 H new ATOM 0 HG12 ILE A 45 -0.964 -0.622 3.597 1.00 0.86 H new ATOM 0 HG13 ILE A 45 -1.378 -1.575 5.008 1.00 0.86 H new ATOM 0 HG21 ILE A 45 1.984 -0.071 4.272 1.00 0.68 H new ATOM 0 HG22 ILE A 45 2.633 -1.548 3.521 1.00 0.68 H new ATOM 0 HG23 ILE A 45 1.358 -0.619 2.699 1.00 0.68 H new ATOM 0 HD11 ILE A 45 -1.379 0.821 5.538 1.00 0.71 H new ATOM 0 HD12 ILE A 45 -0.102 -0.016 6.452 1.00 0.71 H new ATOM 0 HD13 ILE A 45 0.319 0.952 5.019 1.00 0.71 H new ATOM 839 N LYS A 46 2.324 -4.291 3.285 1.00 0.42 N ATOM 840 CA LYS A 46 3.417 -4.892 2.531 1.00 0.46 C ATOM 841 C LYS A 46 2.891 -5.905 1.506 1.00 0.44 C ATOM 842 O LYS A 46 3.385 -5.957 0.381 1.00 0.51 O ATOM 843 CB LYS A 46 4.406 -5.544 3.507 1.00 0.60 C ATOM 844 CG LYS A 46 5.759 -5.909 2.882 1.00 0.74 C ATOM 845 CD LYS A 46 6.486 -6.870 3.835 1.00 2.09 C ATOM 846 CE LYS A 46 7.993 -6.933 3.543 1.00 2.41 C ATOM 847 NZ LYS A 46 8.685 -7.911 4.415 1.00 3.40 N ATOM 0 H LYS A 46 2.406 -4.411 4.295 1.00 0.42 H new ATOM 0 HA LYS A 46 3.935 -4.114 1.970 1.00 0.46 H new ATOM 0 HB2 LYS A 46 4.576 -4.865 4.342 1.00 0.60 H new ATOM 0 HB3 LYS A 46 3.953 -6.446 3.917 1.00 0.60 H new ATOM 0 HG2 LYS A 46 5.614 -6.377 1.908 1.00 0.74 H new ATOM 0 HG3 LYS A 46 6.356 -5.012 2.719 1.00 0.74 H new ATOM 0 HD2 LYS A 46 6.329 -6.549 4.865 1.00 2.09 H new ATOM 0 HD3 LYS A 46 6.056 -7.867 3.743 1.00 2.09 H new ATOM 0 HE2 LYS A 46 8.149 -7.204 2.499 1.00 2.41 H new ATOM 0 HE3 LYS A 46 8.432 -5.945 3.686 1.00 2.41 H new ATOM 0 HZ1 LYS A 46 9.699 -7.923 4.186 1.00 3.40 H new ATOM 0 HZ2 LYS A 46 8.558 -7.639 5.411 1.00 3.40 H new ATOM 0 HZ3 LYS A 46 8.284 -8.858 4.261 1.00 3.40 H new ATOM 861 N ILE A 47 1.926 -6.741 1.897 1.00 0.44 N ATOM 862 CA ILE A 47 1.305 -7.738 1.030 1.00 0.44 C ATOM 863 C ILE A 47 0.514 -7.040 -0.081 1.00 0.41 C ATOM 864 O ILE A 47 0.703 -7.362 -1.253 1.00 0.42 O ATOM 865 CB ILE A 47 0.433 -8.689 1.875 1.00 0.50 C ATOM 866 CG1 ILE A 47 1.334 -9.556 2.778 1.00 0.60 C ATOM 867 CG2 ILE A 47 -0.440 -9.592 0.988 1.00 0.63 C ATOM 868 CD1 ILE A 47 0.566 -10.175 3.953 1.00 2.11 C ATOM 0 H ILE A 47 1.549 -6.742 2.845 1.00 0.44 H new ATOM 0 HA ILE A 47 2.069 -8.346 0.545 1.00 0.44 H new ATOM 0 HB ILE A 47 -0.231 -8.081 2.490 1.00 0.50 H new ATOM 0 HG12 ILE A 47 1.783 -10.351 2.182 1.00 0.60 H new ATOM 0 HG13 ILE A 47 2.151 -8.946 3.163 1.00 0.60 H new ATOM 0 HG21 ILE A 47 -1.041 -10.249 1.617 1.00 0.63 H new ATOM 0 HG22 ILE A 47 -1.097 -8.975 0.376 1.00 0.63 H new ATOM 0 HG23 ILE A 47 0.199 -10.194 0.341 1.00 0.63 H new ATOM 0 HD11 ILE A 47 1.247 -10.775 4.557 1.00 2.11 H new ATOM 0 HD12 ILE A 47 0.140 -9.382 4.567 1.00 2.11 H new ATOM 0 HD13 ILE A 47 -0.235 -10.808 3.571 1.00 2.11 H new ATOM 880 N TRP A 48 -0.359 -6.087 0.268 1.00 0.40 N ATOM 881 CA TRP A 48 -1.115 -5.326 -0.719 1.00 0.39 C ATOM 882 C TRP A 48 -0.154 -4.724 -1.745 1.00 0.36 C ATOM 883 O TRP A 48 -0.323 -4.920 -2.947 1.00 0.38 O ATOM 884 CB TRP A 48 -1.971 -4.245 -0.043 1.00 0.39 C ATOM 885 CG TRP A 48 -2.821 -3.441 -0.987 1.00 0.43 C ATOM 886 CD1 TRP A 48 -4.145 -3.610 -1.194 1.00 0.55 C ATOM 887 CD2 TRP A 48 -2.414 -2.376 -1.899 1.00 0.42 C ATOM 888 NE1 TRP A 48 -4.584 -2.751 -2.183 1.00 0.60 N ATOM 889 CE2 TRP A 48 -3.541 -1.997 -2.690 1.00 0.50 C ATOM 890 CE3 TRP A 48 -1.207 -1.680 -2.129 1.00 0.44 C ATOM 891 CZ2 TRP A 48 -3.445 -1.027 -3.699 1.00 0.55 C ATOM 892 CZ3 TRP A 48 -1.094 -0.726 -3.155 1.00 0.52 C ATOM 893 CH2 TRP A 48 -2.218 -0.387 -3.922 1.00 0.55 C ATOM 0 H TRP A 48 -0.556 -5.828 1.235 1.00 0.40 H new ATOM 0 HA TRP A 48 -1.801 -5.995 -1.238 1.00 0.39 H new ATOM 0 HB2 TRP A 48 -2.619 -4.720 0.694 1.00 0.39 H new ATOM 0 HB3 TRP A 48 -1.314 -3.567 0.501 1.00 0.39 H new ATOM 0 HD1 TRP A 48 -4.769 -4.314 -0.664 1.00 0.55 H new ATOM 0 HE1 TRP A 48 -5.552 -2.682 -2.498 1.00 0.60 H new ATOM 0 HE3 TRP A 48 -0.352 -1.885 -1.503 1.00 0.44 H new ATOM 0 HZ2 TRP A 48 -4.308 -0.776 -4.298 1.00 0.55 H new ATOM 0 HZ3 TRP A 48 -0.143 -0.255 -3.352 1.00 0.52 H new ATOM 0 HH2 TRP A 48 -2.138 0.370 -4.688 1.00 0.55 H new ATOM 904 N PHE A 49 0.874 -4.017 -1.268 1.00 0.34 N ATOM 905 CA PHE A 49 1.871 -3.398 -2.129 1.00 0.35 C ATOM 906 C PHE A 49 2.564 -4.444 -2.985 1.00 0.37 C ATOM 907 O PHE A 49 2.779 -4.207 -4.169 1.00 0.40 O ATOM 908 CB PHE A 49 2.885 -2.592 -1.311 1.00 0.38 C ATOM 909 CG PHE A 49 2.564 -1.114 -1.248 1.00 0.43 C ATOM 910 CD1 PHE A 49 3.014 -0.275 -2.283 1.00 1.53 C ATOM 911 CD2 PHE A 49 1.870 -0.588 -0.152 1.00 1.87 C ATOM 912 CE1 PHE A 49 2.816 1.108 -2.190 1.00 1.51 C ATOM 913 CE2 PHE A 49 1.693 0.796 -0.052 1.00 1.93 C ATOM 914 CZ PHE A 49 2.136 1.632 -1.086 1.00 0.64 C ATOM 0 H PHE A 49 1.034 -3.861 -0.273 1.00 0.34 H new ATOM 0 HA PHE A 49 1.359 -2.703 -2.794 1.00 0.35 H new ATOM 0 HB2 PHE A 49 2.924 -2.992 -0.298 1.00 0.38 H new ATOM 0 HB3 PHE A 49 3.877 -2.723 -1.744 1.00 0.38 H new ATOM 0 HD1 PHE A 49 3.510 -0.695 -3.145 1.00 1.53 H new ATOM 0 HD2 PHE A 49 1.475 -1.244 0.609 1.00 1.87 H new ATOM 0 HE1 PHE A 49 3.185 1.764 -2.964 1.00 1.51 H new ATOM 0 HE2 PHE A 49 1.216 1.219 0.820 1.00 1.93 H new ATOM 0 HZ PHE A 49 1.950 2.694 -1.029 1.00 0.64 H new ATOM 924 N GLN A 50 2.922 -5.591 -2.403 1.00 0.39 N ATOM 925 CA GLN A 50 3.537 -6.686 -3.135 1.00 0.45 C ATOM 926 C GLN A 50 2.658 -7.061 -4.317 1.00 0.47 C ATOM 927 O GLN A 50 3.121 -7.092 -5.454 1.00 0.53 O ATOM 928 CB GLN A 50 3.764 -7.882 -2.198 1.00 0.50 C ATOM 929 CG GLN A 50 5.259 -8.109 -1.947 1.00 0.69 C ATOM 930 CD GLN A 50 5.492 -8.978 -0.716 1.00 1.04 C ATOM 931 OE1 GLN A 50 6.168 -9.998 -0.782 1.00 1.65 O ATOM 932 NE2 GLN A 50 4.942 -8.570 0.426 1.00 2.18 N ATOM 0 H GLN A 50 2.791 -5.781 -1.409 1.00 0.39 H new ATOM 0 HA GLN A 50 4.509 -6.376 -3.518 1.00 0.45 H new ATOM 0 HB2 GLN A 50 3.255 -7.707 -1.250 1.00 0.50 H new ATOM 0 HB3 GLN A 50 3.325 -8.779 -2.635 1.00 0.50 H new ATOM 0 HG2 GLN A 50 5.708 -8.584 -2.819 1.00 0.69 H new ATOM 0 HG3 GLN A 50 5.757 -7.148 -1.815 1.00 0.69 H new ATOM 0 HE21 GLN A 50 4.385 -7.716 0.447 1.00 2.18 H new ATOM 0 HE22 GLN A 50 5.078 -9.111 1.280 1.00 2.18 H new ATOM 941 N ASN A 51 1.384 -7.318 -4.037 1.00 0.49 N ATOM 942 CA ASN A 51 0.409 -7.711 -5.040 1.00 0.57 C ATOM 943 C ASN A 51 0.285 -6.633 -6.118 1.00 0.64 C ATOM 944 O ASN A 51 0.423 -6.908 -7.312 1.00 0.67 O ATOM 945 CB ASN A 51 -0.930 -7.997 -4.344 1.00 0.66 C ATOM 946 CG ASN A 51 -1.696 -9.104 -5.054 1.00 0.69 C ATOM 947 OD1 ASN A 51 -1.932 -9.034 -6.255 1.00 1.12 O ATOM 948 ND2 ASN A 51 -2.067 -10.148 -4.318 1.00 0.85 N ATOM 0 H ASN A 51 0.998 -7.257 -3.095 1.00 0.49 H new ATOM 0 HA ASN A 51 0.734 -8.620 -5.546 1.00 0.57 H new ATOM 0 HB2 ASN A 51 -0.750 -8.283 -3.308 1.00 0.66 H new ATOM 0 HB3 ASN A 51 -1.533 -7.089 -4.324 1.00 0.66 H new ATOM 0 HD21 ASN A 51 -2.566 -10.926 -4.751 1.00 0.85 H new ATOM 0 HD22 ASN A 51 -1.853 -10.171 -3.321 1.00 0.85 H new ATOM 955 N ARG A 52 0.034 -5.388 -5.696 1.00 0.64 N ATOM 956 CA ARG A 52 -0.155 -4.290 -6.627 1.00 0.64 C ATOM 957 C ARG A 52 1.091 -4.156 -7.500 1.00 0.64 C ATOM 958 O ARG A 52 0.954 -4.060 -8.712 1.00 0.66 O ATOM 959 CB ARG A 52 -0.488 -2.966 -5.911 1.00 0.66 C ATOM 960 CG ARG A 52 -1.547 -2.071 -6.598 1.00 1.03 C ATOM 961 CD ARG A 52 -1.676 -2.165 -8.128 1.00 1.28 C ATOM 962 NE ARG A 52 -2.299 -0.966 -8.728 1.00 1.83 N ATOM 963 CZ ARG A 52 -2.382 -0.742 -10.055 1.00 2.96 C ATOM 964 NH1 ARG A 52 -2.024 -1.709 -10.907 1.00 3.66 N ATOM 965 NH2 ARG A 52 -2.800 0.429 -10.543 1.00 3.90 N ATOM 0 H ARG A 52 -0.041 -5.125 -4.713 1.00 0.64 H new ATOM 0 HA ARG A 52 -1.016 -4.514 -7.257 1.00 0.64 H new ATOM 0 HB2 ARG A 52 -0.835 -3.198 -4.904 1.00 0.66 H new ATOM 0 HB3 ARG A 52 0.432 -2.391 -5.806 1.00 0.66 H new ATOM 0 HG2 ARG A 52 -2.519 -2.307 -6.164 1.00 1.03 H new ATOM 0 HG3 ARG A 52 -1.327 -1.034 -6.343 1.00 1.03 H new ATOM 0 HD2 ARG A 52 -0.687 -2.310 -8.563 1.00 1.28 H new ATOM 0 HD3 ARG A 52 -2.269 -3.043 -8.384 1.00 1.28 H new ATOM 0 HE ARG A 52 -2.690 -0.265 -8.099 1.00 1.83 H new ATOM 0 HH11 ARG A 52 -1.692 -2.605 -10.551 1.00 3.66 H new ATOM 0 HH12 ARG A 52 -2.083 -1.550 -11.913 1.00 3.66 H new ATOM 0 HH21 ARG A 52 -3.066 1.181 -9.907 1.00 3.90 H new ATOM 0 HH22 ARG A 52 -2.853 0.571 -11.552 1.00 3.90 H new ATOM 979 N ARG A 53 2.297 -4.140 -6.916 1.00 0.68 N ATOM 980 CA ARG A 53 3.524 -3.915 -7.675 1.00 0.67 C ATOM 981 C ARG A 53 3.940 -5.120 -8.507 1.00 0.60 C ATOM 982 O ARG A 53 4.565 -4.951 -9.551 1.00 0.64 O ATOM 983 CB ARG A 53 4.660 -3.327 -6.818 1.00 1.04 C ATOM 984 CG ARG A 53 5.423 -4.415 -6.070 1.00 1.63 C ATOM 985 CD ARG A 53 6.479 -3.861 -5.104 1.00 1.74 C ATOM 986 NE ARG A 53 7.707 -3.429 -5.801 1.00 1.72 N ATOM 987 CZ ARG A 53 8.745 -4.229 -6.107 1.00 2.62 C ATOM 988 NH1 ARG A 53 8.658 -5.548 -5.907 1.00 3.64 N ATOM 989 NH2 ARG A 53 9.866 -3.709 -6.620 1.00 3.78 N ATOM 0 H ARG A 53 2.444 -4.281 -5.917 1.00 0.68 H new ATOM 0 HA ARG A 53 3.289 -3.139 -8.404 1.00 0.67 H new ATOM 0 HB2 ARG A 53 5.348 -2.773 -7.456 1.00 1.04 H new ATOM 0 HB3 ARG A 53 4.246 -2.616 -6.103 1.00 1.04 H new ATOM 0 HG2 ARG A 53 4.715 -5.027 -5.511 1.00 1.63 H new ATOM 0 HG3 ARG A 53 5.910 -5.070 -6.793 1.00 1.63 H new ATOM 0 HD2 ARG A 53 6.059 -3.017 -4.556 1.00 1.74 H new ATOM 0 HD3 ARG A 53 6.731 -4.625 -4.369 1.00 1.74 H new ATOM 0 HE ARG A 53 7.774 -2.448 -6.072 1.00 1.72 H new ATOM 0 HH11 ARG A 53 7.803 -5.950 -5.522 1.00 3.64 H new ATOM 0 HH12 ARG A 53 9.446 -6.152 -6.140 1.00 3.64 H new ATOM 0 HH21 ARG A 53 9.935 -2.704 -6.780 1.00 3.78 H new ATOM 0 HH22 ARG A 53 10.651 -4.318 -6.851 1.00 3.78 H new ATOM 1003 N MET A 54 3.587 -6.328 -8.071 1.00 0.61 N ATOM 1004 CA MET A 54 3.630 -7.503 -8.922 1.00 0.63 C ATOM 1005 C MET A 54 2.799 -7.220 -10.184 1.00 0.62 C ATOM 1006 O MET A 54 3.306 -7.380 -11.295 1.00 0.72 O ATOM 1007 CB MET A 54 3.188 -8.722 -8.090 1.00 0.71 C ATOM 1008 CG MET A 54 2.780 -9.947 -8.908 1.00 0.81 C ATOM 1009 SD MET A 54 2.724 -11.515 -7.997 1.00 1.08 S ATOM 1010 CE MET A 54 1.615 -11.104 -6.631 1.00 2.91 C ATOM 0 H MET A 54 3.265 -6.513 -7.121 1.00 0.61 H new ATOM 0 HA MET A 54 4.632 -7.740 -9.279 1.00 0.63 H new ATOM 0 HB2 MET A 54 4.003 -9.004 -7.424 1.00 0.71 H new ATOM 0 HB3 MET A 54 2.349 -8.428 -7.460 1.00 0.71 H new ATOM 0 HG2 MET A 54 1.796 -9.763 -9.339 1.00 0.81 H new ATOM 0 HG3 MET A 54 3.477 -10.055 -9.739 1.00 0.81 H new ATOM 0 HE1 MET A 54 1.306 -12.019 -6.126 1.00 2.91 H new ATOM 0 HE2 MET A 54 2.133 -10.456 -5.924 1.00 2.91 H new ATOM 0 HE3 MET A 54 0.736 -10.589 -7.018 1.00 2.91 H new ATOM 1020 N LYS A 55 1.554 -6.747 -10.025 1.00 0.60 N ATOM 1021 CA LYS A 55 0.695 -6.421 -11.164 1.00 0.73 C ATOM 1022 C LYS A 55 1.224 -5.242 -12.001 1.00 0.86 C ATOM 1023 O LYS A 55 1.366 -5.373 -13.210 1.00 0.98 O ATOM 1024 CB LYS A 55 -0.755 -6.234 -10.720 1.00 0.84 C ATOM 1025 CG LYS A 55 -1.661 -5.979 -11.936 1.00 1.24 C ATOM 1026 CD LYS A 55 -3.011 -6.697 -11.824 1.00 1.77 C ATOM 1027 CE LYS A 55 -3.010 -8.022 -12.599 1.00 2.33 C ATOM 1028 NZ LYS A 55 -3.214 -7.800 -14.044 1.00 3.49 N ATOM 0 H LYS A 55 1.123 -6.583 -9.115 1.00 0.60 H new ATOM 0 HA LYS A 55 0.719 -7.276 -11.839 1.00 0.73 H new ATOM 0 HB2 LYS A 55 -1.095 -7.121 -10.185 1.00 0.84 H new ATOM 0 HB3 LYS A 55 -0.824 -5.397 -10.026 1.00 0.84 H new ATOM 0 HG2 LYS A 55 -1.831 -4.907 -12.040 1.00 1.24 H new ATOM 0 HG3 LYS A 55 -1.151 -6.310 -12.841 1.00 1.24 H new ATOM 0 HD2 LYS A 55 -3.237 -6.888 -10.775 1.00 1.77 H new ATOM 0 HD3 LYS A 55 -3.801 -6.051 -12.207 1.00 1.77 H new ATOM 0 HE2 LYS A 55 -2.064 -8.539 -12.439 1.00 2.33 H new ATOM 0 HE3 LYS A 55 -3.797 -8.671 -12.214 1.00 2.33 H new ATOM 0 HZ1 LYS A 55 -3.208 -8.714 -14.540 1.00 3.49 H new ATOM 0 HZ2 LYS A 55 -4.128 -7.329 -14.197 1.00 3.49 H new ATOM 0 HZ3 LYS A 55 -2.449 -7.200 -14.414 1.00 3.49 H new ATOM 1042 N TRP A 56 1.597 -4.141 -11.350 1.00 0.89 N ATOM 1043 CA TRP A 56 2.431 -3.085 -11.899 1.00 1.00 C ATOM 1044 C TRP A 56 3.607 -3.615 -12.760 1.00 1.04 C ATOM 1045 O TRP A 56 3.633 -3.307 -13.949 1.00 1.19 O ATOM 1046 CB TRP A 56 2.820 -2.104 -10.788 1.00 1.09 C ATOM 1047 CG TRP A 56 2.835 -0.649 -11.144 1.00 1.22 C ATOM 1048 CD1 TRP A 56 1.798 0.215 -11.118 1.00 1.40 C ATOM 1049 CD2 TRP A 56 3.996 0.130 -11.580 1.00 1.27 C ATOM 1050 NE1 TRP A 56 2.236 1.465 -11.509 1.00 1.50 N ATOM 1051 CE2 TRP A 56 3.576 1.469 -11.823 1.00 1.42 C ATOM 1052 CE3 TRP A 56 5.363 -0.158 -11.802 1.00 1.27 C ATOM 1053 CZ2 TRP A 56 4.453 2.465 -12.283 1.00 1.52 C ATOM 1054 CZ3 TRP A 56 6.255 0.833 -12.256 1.00 1.40 C ATOM 1055 CH2 TRP A 56 5.800 2.139 -12.510 1.00 1.50 C ATOM 0 H TRP A 56 1.313 -3.958 -10.388 1.00 0.89 H new ATOM 0 HA TRP A 56 1.850 -2.517 -12.625 1.00 1.00 H new ATOM 0 HB2 TRP A 56 2.130 -2.243 -9.956 1.00 1.09 H new ATOM 0 HB3 TRP A 56 3.812 -2.375 -10.428 1.00 1.09 H new ATOM 0 HD1 TRP A 56 0.785 -0.032 -10.836 1.00 1.40 H new ATOM 0 HE1 TRP A 56 1.637 2.289 -11.559 1.00 1.50 H new ATOM 0 HE3 TRP A 56 5.730 -1.157 -11.620 1.00 1.27 H new ATOM 0 HZ2 TRP A 56 4.096 3.469 -12.460 1.00 1.52 H new ATOM 0 HZ3 TRP A 56 7.296 0.588 -12.410 1.00 1.40 H new ATOM 0 HH2 TRP A 56 6.484 2.889 -12.878 1.00 1.50 H new