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 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= -0.592 X(o=-0.59,f=-0.83) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 HIS : no HE2:sc= 0.0203 X(o=0.02,f=-0.43) USER MOD Single : A 23 ASN : amide:sc= -2.32! C(o=-2.3!,f=-2.4!) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot 180:sc= -0.0139 USER MOD Single : A 36 HIS : no HD1:sc=-0.00878 X(o=-0.0088,f=0) USER MOD Single : A 39 SER OG : rot -59:sc= 0.314 USER MOD Single : A 41 THR OG1 : rot 180:sc=-0.000117 USER MOD Single : A 44 GLN : amide:sc= -0.106 X(o=-0.11,f=0) USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 GLN : amide:sc= 0.342 X(o=0.34,f=0) USER MOD Single : A 51 ASN : amide:sc= 0 X(o=0,f=-0.093) USER MOD Single : A 54 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 171 N THR A 9 -11.096 -2.348 2.662 1.00 0.79 N ATOM 172 CA THR A 9 -12.029 -1.248 2.448 1.00 0.80 C ATOM 173 C THR A 9 -11.677 -0.497 1.158 1.00 0.72 C ATOM 174 O THR A 9 -10.511 -0.328 0.804 1.00 0.71 O ATOM 175 CB THR A 9 -12.159 -0.409 3.737 1.00 0.90 C ATOM 176 OG1 THR A 9 -13.365 -0.765 4.380 1.00 2.51 O ATOM 177 CG2 THR A 9 -12.211 1.102 3.549 1.00 2.22 C ATOM 0 HA THR A 9 -13.042 -1.608 2.266 1.00 0.80 H new ATOM 0 HB THR A 9 -11.254 -0.630 4.303 1.00 0.90 H new ATOM 0 HG1 THR A 9 -13.464 -0.242 5.203 1.00 2.51 H new ATOM 0 HG21 THR A 9 -12.303 1.587 4.521 1.00 2.22 H new ATOM 0 HG22 THR A 9 -11.297 1.439 3.060 1.00 2.22 H new ATOM 0 HG23 THR A 9 -13.070 1.362 2.931 1.00 2.22 H new ATOM 185 N ARG A 10 -12.710 -0.075 0.421 1.00 0.69 N ATOM 186 CA ARG A 10 -12.565 0.533 -0.895 1.00 0.60 C ATOM 187 C ARG A 10 -11.646 1.753 -0.787 1.00 0.51 C ATOM 188 O ARG A 10 -10.649 1.843 -1.495 1.00 0.49 O ATOM 189 CB ARG A 10 -13.965 0.859 -1.461 1.00 0.63 C ATOM 190 CG ARG A 10 -14.186 0.439 -2.926 1.00 1.13 C ATOM 191 CD ARG A 10 -13.927 1.545 -3.964 1.00 1.52 C ATOM 192 NE ARG A 10 -12.802 1.225 -4.864 1.00 2.89 N ATOM 193 CZ ARG A 10 -12.604 1.754 -6.088 1.00 3.81 C ATOM 194 NH1 ARG A 10 -13.462 2.662 -6.570 1.00 4.06 N ATOM 195 NH2 ARG A 10 -11.537 1.397 -6.813 1.00 5.42 N ATOM 0 H ARG A 10 -13.679 -0.149 0.730 1.00 0.69 H new ATOM 0 HA ARG A 10 -12.094 -0.152 -1.600 1.00 0.60 H new ATOM 0 HB2 ARG A 10 -14.715 0.368 -0.841 1.00 0.63 H new ATOM 0 HB3 ARG A 10 -14.134 1.932 -1.377 1.00 0.63 H new ATOM 0 HG2 ARG A 10 -13.535 -0.407 -3.148 1.00 1.13 H new ATOM 0 HG3 ARG A 10 -15.212 0.090 -3.038 1.00 1.13 H new ATOM 0 HD2 ARG A 10 -14.829 1.701 -4.556 1.00 1.52 H new ATOM 0 HD3 ARG A 10 -13.719 2.482 -3.447 1.00 1.52 H new ATOM 0 HE ARG A 10 -12.117 0.546 -4.532 1.00 2.89 H new ATOM 0 HH11 ARG A 10 -14.264 2.953 -6.011 1.00 4.06 H new ATOM 0 HH12 ARG A 10 -13.313 3.063 -7.496 1.00 4.06 H new ATOM 0 HH21 ARG A 10 -10.870 0.722 -6.440 1.00 5.42 H new ATOM 0 HH22 ARG A 10 -11.391 1.800 -7.739 1.00 5.42 H new ATOM 209 N TYR A 11 -11.960 2.653 0.151 1.00 0.51 N ATOM 210 CA TYR A 11 -11.196 3.859 0.453 1.00 0.49 C ATOM 211 C TYR A 11 -9.724 3.528 0.696 1.00 0.45 C ATOM 212 O TYR A 11 -8.824 4.197 0.201 1.00 0.54 O ATOM 213 CB TYR A 11 -11.816 4.510 1.699 1.00 0.57 C ATOM 214 CG TYR A 11 -11.120 5.770 2.178 1.00 0.60 C ATOM 215 CD1 TYR A 11 -10.027 5.699 3.062 1.00 2.15 C ATOM 216 CD2 TYR A 11 -11.590 7.027 1.750 1.00 1.96 C ATOM 217 CE1 TYR A 11 -9.380 6.876 3.473 1.00 2.13 C ATOM 218 CE2 TYR A 11 -10.957 8.202 2.184 1.00 2.02 C ATOM 219 CZ TYR A 11 -9.822 8.126 3.006 1.00 0.74 C ATOM 220 OH TYR A 11 -9.188 9.267 3.394 1.00 0.85 O ATOM 0 H TYR A 11 -12.786 2.554 0.741 1.00 0.51 H new ATOM 0 HA TYR A 11 -11.236 4.545 -0.393 1.00 0.49 H new ATOM 0 HB2 TYR A 11 -12.858 4.747 1.486 1.00 0.57 H new ATOM 0 HB3 TYR A 11 -11.814 3.782 2.510 1.00 0.57 H new ATOM 0 HD1 TYR A 11 -9.686 4.740 3.424 1.00 2.15 H new ATOM 0 HD2 TYR A 11 -12.440 7.087 1.086 1.00 1.96 H new ATOM 0 HE1 TYR A 11 -8.540 6.820 4.150 1.00 2.13 H new ATOM 0 HE2 TYR A 11 -11.344 9.165 1.885 1.00 2.02 H new ATOM 0 HH TYR A 11 -9.622 10.040 2.977 1.00 0.85 H new ATOM 230 N GLN A 12 -9.487 2.476 1.472 1.00 0.42 N ATOM 231 CA GLN A 12 -8.162 2.046 1.864 1.00 0.44 C ATOM 232 C GLN A 12 -7.378 1.656 0.610 1.00 0.39 C ATOM 233 O GLN A 12 -6.291 2.174 0.355 1.00 0.35 O ATOM 234 CB GLN A 12 -8.342 0.910 2.872 1.00 0.53 C ATOM 235 CG GLN A 12 -7.048 0.251 3.308 1.00 0.67 C ATOM 236 CD GLN A 12 -7.353 -0.647 4.496 1.00 0.96 C ATOM 237 OE1 GLN A 12 -7.508 -1.855 4.352 1.00 1.92 O ATOM 238 NE2 GLN A 12 -7.466 -0.049 5.678 1.00 2.14 N ATOM 0 H GLN A 12 -10.231 1.890 1.851 1.00 0.42 H new ATOM 0 HA GLN A 12 -7.579 2.830 2.347 1.00 0.44 H new ATOM 0 HB2 GLN A 12 -8.852 1.299 3.753 1.00 0.53 H new ATOM 0 HB3 GLN A 12 -8.993 0.152 2.435 1.00 0.53 H new ATOM 0 HG2 GLN A 12 -6.623 -0.331 2.490 1.00 0.67 H new ATOM 0 HG3 GLN A 12 -6.310 1.005 3.580 1.00 0.67 H new ATOM 0 HE21 GLN A 12 -7.329 0.959 5.755 1.00 2.14 H new ATOM 0 HE22 GLN A 12 -7.689 -0.598 6.508 1.00 2.14 H new ATOM 247 N THR A 13 -7.969 0.776 -0.200 1.00 0.44 N ATOM 248 CA THR A 13 -7.431 0.449 -1.512 1.00 0.41 C ATOM 249 C THR A 13 -7.215 1.716 -2.356 1.00 0.40 C ATOM 250 O THR A 13 -6.166 1.828 -2.981 1.00 0.37 O ATOM 251 CB THR A 13 -8.318 -0.614 -2.184 1.00 0.50 C ATOM 252 OG1 THR A 13 -8.031 -1.879 -1.610 1.00 0.94 O ATOM 253 CG2 THR A 13 -8.103 -0.716 -3.696 1.00 0.79 C ATOM 0 H THR A 13 -8.826 0.276 0.036 1.00 0.44 H new ATOM 0 HA THR A 13 -6.439 0.008 -1.409 1.00 0.41 H new ATOM 0 HB THR A 13 -9.352 -0.313 -2.019 1.00 0.50 H new ATOM 0 HG1 THR A 13 -8.592 -2.564 -2.030 1.00 0.94 H new ATOM 0 HG21 THR A 13 -8.759 -1.484 -4.106 1.00 0.79 H new ATOM 0 HG22 THR A 13 -8.331 0.243 -4.161 1.00 0.79 H new ATOM 0 HG23 THR A 13 -7.065 -0.980 -3.899 1.00 0.79 H new ATOM 261 N LEU A 14 -8.156 2.670 -2.383 1.00 0.45 N ATOM 262 CA LEU A 14 -7.989 3.920 -3.127 1.00 0.45 C ATOM 263 C LEU A 14 -6.720 4.649 -2.700 1.00 0.39 C ATOM 264 O LEU A 14 -5.862 4.922 -3.540 1.00 0.38 O ATOM 265 CB LEU A 14 -9.189 4.867 -2.958 1.00 0.52 C ATOM 266 CG LEU A 14 -10.201 4.790 -4.106 1.00 0.65 C ATOM 267 CD1 LEU A 14 -11.269 3.751 -3.790 1.00 0.83 C ATOM 268 CD2 LEU A 14 -10.880 6.148 -4.296 1.00 0.68 C ATOM 0 H LEU A 14 -9.047 2.595 -1.893 1.00 0.45 H new ATOM 0 HA LEU A 14 -7.917 3.639 -4.178 1.00 0.45 H new ATOM 0 HB2 LEU A 14 -9.696 4.633 -2.022 1.00 0.52 H new ATOM 0 HB3 LEU A 14 -8.824 5.891 -2.875 1.00 0.52 H new ATOM 0 HG LEU A 14 -9.671 4.510 -5.017 1.00 0.65 H new ATOM 0 HD11 LEU A 14 -11.984 3.703 -4.611 1.00 0.83 H new ATOM 0 HD12 LEU A 14 -10.800 2.776 -3.659 1.00 0.83 H new ATOM 0 HD13 LEU A 14 -11.788 4.030 -2.873 1.00 0.83 H new ATOM 0 HD21 LEU A 14 -11.598 6.085 -5.114 1.00 0.68 H new ATOM 0 HD22 LEU A 14 -11.399 6.427 -3.379 1.00 0.68 H new ATOM 0 HD23 LEU A 14 -10.128 6.901 -4.531 1.00 0.68 H new ATOM 280 N GLU A 15 -6.601 4.985 -1.412 1.00 0.40 N ATOM 281 CA GLU A 15 -5.434 5.706 -0.936 1.00 0.39 C ATOM 282 C GLU A 15 -4.169 4.917 -1.270 1.00 0.35 C ATOM 283 O GLU A 15 -3.175 5.510 -1.683 1.00 0.37 O ATOM 284 CB GLU A 15 -5.533 6.005 0.564 1.00 0.53 C ATOM 285 CG GLU A 15 -6.763 6.858 0.926 1.00 0.62 C ATOM 286 CD GLU A 15 -6.820 8.163 0.143 1.00 1.77 C ATOM 287 OE1 GLU A 15 -5.961 9.025 0.428 1.00 2.99 O ATOM 288 OE2 GLU A 15 -7.706 8.270 -0.731 1.00 2.83 O ATOM 0 H GLU A 15 -7.293 4.769 -0.694 1.00 0.40 H new ATOM 0 HA GLU A 15 -5.387 6.669 -1.445 1.00 0.39 H new ATOM 0 HB2 GLU A 15 -5.574 5.065 1.115 1.00 0.53 H new ATOM 0 HB3 GLU A 15 -4.630 6.524 0.886 1.00 0.53 H new ATOM 0 HG2 GLU A 15 -7.669 6.283 0.734 1.00 0.62 H new ATOM 0 HG3 GLU A 15 -6.746 7.079 1.993 1.00 0.62 H new ATOM 295 N LEU A 16 -4.203 3.585 -1.139 1.00 0.34 N ATOM 296 CA LEU A 16 -3.028 2.786 -1.426 1.00 0.32 C ATOM 297 C LEU A 16 -2.707 2.857 -2.916 1.00 0.30 C ATOM 298 O LEU A 16 -1.541 2.964 -3.279 1.00 0.32 O ATOM 299 CB LEU A 16 -3.235 1.343 -0.961 1.00 0.35 C ATOM 300 CG LEU A 16 -2.786 1.064 0.482 1.00 0.42 C ATOM 301 CD1 LEU A 16 -3.215 -0.366 0.822 1.00 0.44 C ATOM 302 CD2 LEU A 16 -1.286 1.231 0.734 1.00 0.50 C ATOM 0 H LEU A 16 -5.021 3.054 -0.841 1.00 0.34 H new ATOM 0 HA LEU A 16 -2.176 3.186 -0.876 1.00 0.32 H new ATOM 0 HB2 LEU A 16 -4.292 1.094 -1.053 1.00 0.35 H new ATOM 0 HB3 LEU A 16 -2.691 0.678 -1.632 1.00 0.35 H new ATOM 0 HG LEU A 16 -3.259 1.809 1.122 1.00 0.42 H new ATOM 0 HD11 LEU A 16 -2.913 -0.604 1.842 1.00 0.44 H new ATOM 0 HD12 LEU A 16 -4.298 -0.451 0.735 1.00 0.44 H new ATOM 0 HD13 LEU A 16 -2.739 -1.062 0.132 1.00 0.44 H new ATOM 0 HD21 LEU A 16 -1.066 1.013 1.779 1.00 0.50 H new ATOM 0 HD22 LEU A 16 -0.731 0.544 0.095 1.00 0.50 H new ATOM 0 HD23 LEU A 16 -0.991 2.255 0.507 1.00 0.50 H new ATOM 314 N GLU A 17 -3.722 2.822 -3.782 1.00 0.31 N ATOM 315 CA GLU A 17 -3.539 3.012 -5.212 1.00 0.33 C ATOM 316 C GLU A 17 -2.927 4.382 -5.493 1.00 0.34 C ATOM 317 O GLU A 17 -1.992 4.483 -6.282 1.00 0.41 O ATOM 318 CB GLU A 17 -4.853 2.806 -5.990 1.00 0.39 C ATOM 319 CG GLU A 17 -4.769 1.559 -6.884 1.00 0.63 C ATOM 320 CD GLU A 17 -5.890 1.504 -7.916 1.00 1.37 C ATOM 321 OE1 GLU A 17 -7.017 1.923 -7.572 1.00 2.54 O ATOM 322 OE2 GLU A 17 -5.596 1.023 -9.032 1.00 2.10 O ATOM 0 H GLU A 17 -4.691 2.661 -3.506 1.00 0.31 H new ATOM 0 HA GLU A 17 -2.844 2.251 -5.566 1.00 0.33 H new ATOM 0 HB2 GLU A 17 -5.682 2.702 -5.290 1.00 0.39 H new ATOM 0 HB3 GLU A 17 -5.060 3.684 -6.602 1.00 0.39 H new ATOM 0 HG2 GLU A 17 -3.807 1.547 -7.396 1.00 0.63 H new ATOM 0 HG3 GLU A 17 -4.809 0.666 -6.261 1.00 0.63 H new ATOM 329 N LYS A 18 -3.435 5.443 -4.867 1.00 0.36 N ATOM 330 CA LYS A 18 -2.910 6.783 -5.084 1.00 0.43 C ATOM 331 C LYS A 18 -1.448 6.865 -4.632 1.00 0.40 C ATOM 332 O LYS A 18 -0.601 7.351 -5.382 1.00 0.44 O ATOM 333 CB LYS A 18 -3.797 7.817 -4.382 1.00 0.53 C ATOM 334 CG LYS A 18 -3.480 9.251 -4.846 1.00 0.96 C ATOM 335 CD LYS A 18 -4.754 9.981 -5.300 1.00 1.97 C ATOM 336 CE LYS A 18 -5.306 9.444 -6.634 1.00 3.58 C ATOM 337 NZ LYS A 18 -4.711 10.115 -7.809 1.00 4.92 N ATOM 0 H LYS A 18 -4.210 5.396 -4.206 1.00 0.36 H new ATOM 0 HA LYS A 18 -2.927 7.010 -6.150 1.00 0.43 H new ATOM 0 HB2 LYS A 18 -4.845 7.593 -4.583 1.00 0.53 H new ATOM 0 HB3 LYS A 18 -3.656 7.744 -3.304 1.00 0.53 H new ATOM 0 HG2 LYS A 18 -3.011 9.804 -4.032 1.00 0.96 H new ATOM 0 HG3 LYS A 18 -2.763 9.221 -5.666 1.00 0.96 H new ATOM 0 HD2 LYS A 18 -5.518 9.882 -4.529 1.00 1.97 H new ATOM 0 HD3 LYS A 18 -4.541 11.045 -5.402 1.00 1.97 H new ATOM 0 HE2 LYS A 18 -5.114 8.373 -6.697 1.00 3.58 H new ATOM 0 HE3 LYS A 18 -6.388 9.576 -6.654 1.00 3.58 H new ATOM 0 HZ1 LYS A 18 -5.117 9.716 -8.679 1.00 4.92 H new ATOM 0 HZ2 LYS A 18 -4.915 11.134 -7.767 1.00 4.92 H new ATOM 0 HZ3 LYS A 18 -3.681 9.968 -7.808 1.00 4.92 H new ATOM 351 N GLU A 19 -1.156 6.384 -3.419 1.00 0.38 N ATOM 352 CA GLU A 19 0.195 6.332 -2.885 1.00 0.40 C ATOM 353 C GLU A 19 1.076 5.563 -3.871 1.00 0.43 C ATOM 354 O GLU A 19 2.002 6.128 -4.438 1.00 0.76 O ATOM 355 CB GLU A 19 0.198 5.727 -1.469 1.00 0.50 C ATOM 356 CG GLU A 19 1.547 5.977 -0.777 1.00 1.70 C ATOM 357 CD GLU A 19 1.608 5.448 0.650 1.00 2.14 C ATOM 358 OE1 GLU A 19 1.172 4.297 0.850 1.00 3.08 O ATOM 359 OE2 GLU A 19 2.159 6.193 1.499 1.00 2.88 O ATOM 0 H GLU A 19 -1.862 6.018 -2.780 1.00 0.38 H new ATOM 0 HA GLU A 19 0.605 7.336 -2.777 1.00 0.40 H new ATOM 0 HB2 GLU A 19 -0.606 6.166 -0.879 1.00 0.50 H new ATOM 0 HB3 GLU A 19 0.005 4.656 -1.525 1.00 0.50 H new ATOM 0 HG2 GLU A 19 2.338 5.510 -1.363 1.00 1.70 H new ATOM 0 HG3 GLU A 19 1.748 7.048 -0.767 1.00 1.70 H new ATOM 366 N PHE A 20 0.721 4.310 -4.151 1.00 0.33 N ATOM 367 CA PHE A 20 1.359 3.455 -5.143 1.00 0.37 C ATOM 368 C PHE A 20 1.659 4.196 -6.448 1.00 0.39 C ATOM 369 O PHE A 20 2.780 4.147 -6.955 1.00 0.45 O ATOM 370 CB PHE A 20 0.449 2.241 -5.382 1.00 0.46 C ATOM 371 CG PHE A 20 0.941 1.279 -6.435 1.00 0.67 C ATOM 372 CD1 PHE A 20 0.686 1.530 -7.796 1.00 1.89 C ATOM 373 CD2 PHE A 20 1.682 0.149 -6.057 1.00 1.61 C ATOM 374 CE1 PHE A 20 1.301 0.739 -8.777 1.00 2.06 C ATOM 375 CE2 PHE A 20 2.280 -0.654 -7.037 1.00 1.59 C ATOM 376 CZ PHE A 20 2.132 -0.327 -8.394 1.00 0.99 C ATOM 0 H PHE A 20 -0.051 3.847 -3.672 1.00 0.33 H new ATOM 0 HA PHE A 20 2.327 3.129 -4.763 1.00 0.37 H new ATOM 0 HB2 PHE A 20 0.333 1.701 -4.442 1.00 0.46 H new ATOM 0 HB3 PHE A 20 -0.540 2.597 -5.669 1.00 0.46 H new ATOM 0 HD1 PHE A 20 0.019 2.329 -8.084 1.00 1.89 H new ATOM 0 HD2 PHE A 20 1.791 -0.101 -5.012 1.00 1.61 H new ATOM 0 HE1 PHE A 20 1.136 0.949 -9.824 1.00 2.06 H new ATOM 0 HE2 PHE A 20 2.854 -1.523 -6.749 1.00 1.59 H new ATOM 0 HZ PHE A 20 2.658 -0.896 -9.146 1.00 0.99 H new ATOM 386 N HIS A 21 0.648 4.863 -7.007 1.00 0.41 N ATOM 387 CA HIS A 21 0.772 5.578 -8.263 1.00 0.57 C ATOM 388 C HIS A 21 1.762 6.739 -8.133 1.00 0.64 C ATOM 389 O HIS A 21 2.396 7.097 -9.124 1.00 0.82 O ATOM 390 CB HIS A 21 -0.609 6.058 -8.736 1.00 0.61 C ATOM 391 CG HIS A 21 -0.662 6.470 -10.187 1.00 1.43 C ATOM 392 ND1 HIS A 21 0.360 6.366 -11.105 1.00 2.36 N ATOM 393 CD2 HIS A 21 -1.780 6.886 -10.861 1.00 2.68 C ATOM 394 CE1 HIS A 21 -0.139 6.704 -12.307 1.00 3.20 C ATOM 395 NE2 HIS A 21 -1.437 7.036 -12.208 1.00 3.45 N ATOM 0 H HIS A 21 -0.282 4.918 -6.593 1.00 0.41 H new ATOM 0 HA HIS A 21 1.169 4.899 -9.018 1.00 0.57 H new ATOM 0 HB2 HIS A 21 -1.334 5.261 -8.570 1.00 0.61 H new ATOM 0 HB3 HIS A 21 -0.918 6.902 -8.120 1.00 0.61 H new ATOM 0 HD1 HIS A 21 1.320 6.084 -10.909 1.00 2.36 H new ATOM 0 HD2 HIS A 21 -2.753 7.066 -10.429 1.00 2.68 H new ATOM 0 HE1 HIS A 21 0.427 6.708 -13.227 1.00 3.20 H new ATOM 403 N PHE A 22 1.884 7.318 -6.931 1.00 0.60 N ATOM 404 CA PHE A 22 2.792 8.420 -6.660 1.00 0.74 C ATOM 405 C PHE A 22 4.169 7.824 -6.407 1.00 0.70 C ATOM 406 O PHE A 22 5.070 7.925 -7.238 1.00 1.26 O ATOM 407 CB PHE A 22 2.273 9.245 -5.462 1.00 0.84 C ATOM 408 CG PHE A 22 3.269 10.130 -4.720 1.00 0.96 C ATOM 409 CD1 PHE A 22 4.402 10.656 -5.381 1.00 2.15 C ATOM 410 CD2 PHE A 22 2.905 10.666 -3.470 1.00 1.46 C ATOM 411 CE1 PHE A 22 5.274 11.528 -4.710 1.00 2.22 C ATOM 412 CE2 PHE A 22 3.726 11.622 -2.840 1.00 1.62 C ATOM 413 CZ PHE A 22 4.942 12.004 -3.431 1.00 1.30 C ATOM 0 H PHE A 22 1.345 7.025 -6.116 1.00 0.60 H new ATOM 0 HA PHE A 22 2.854 9.107 -7.504 1.00 0.74 H new ATOM 0 HB2 PHE A 22 1.463 9.880 -5.820 1.00 0.84 H new ATOM 0 HB3 PHE A 22 1.840 8.552 -4.741 1.00 0.84 H new ATOM 0 HD1 PHE A 22 4.598 10.386 -6.408 1.00 2.15 H new ATOM 0 HD2 PHE A 22 1.992 10.343 -2.992 1.00 1.46 H new ATOM 0 HE1 PHE A 22 6.199 11.832 -5.177 1.00 2.22 H new ATOM 0 HE2 PHE A 22 3.420 12.062 -1.902 1.00 1.62 H new ATOM 0 HZ PHE A 22 5.618 12.661 -2.904 1.00 1.30 H new ATOM 423 N ASN A 23 4.331 7.245 -5.224 1.00 0.59 N ATOM 424 CA ASN A 23 5.552 6.657 -4.743 1.00 0.64 C ATOM 425 C ASN A 23 5.350 5.152 -4.676 1.00 0.73 C ATOM 426 O ASN A 23 4.603 4.630 -3.853 1.00 0.92 O ATOM 427 CB ASN A 23 5.996 7.263 -3.400 1.00 0.86 C ATOM 428 CG ASN A 23 4.880 7.879 -2.561 1.00 2.19 C ATOM 429 OD1 ASN A 23 3.786 7.349 -2.433 1.00 3.82 O ATOM 430 ND2 ASN A 23 5.132 9.045 -1.972 1.00 2.75 N ATOM 0 H ASN A 23 3.570 7.175 -4.548 1.00 0.59 H new ATOM 0 HA ASN A 23 6.369 6.878 -5.429 1.00 0.64 H new ATOM 0 HB2 ASN A 23 6.482 6.485 -2.812 1.00 0.86 H new ATOM 0 HB3 ASN A 23 6.746 8.029 -3.596 1.00 0.86 H new ATOM 0 HD21 ASN A 23 4.411 9.500 -1.411 1.00 2.75 H new ATOM 0 HD22 ASN A 23 6.046 9.484 -2.081 1.00 2.75 H new ATOM 437 N ARG A 24 6.126 4.452 -5.500 1.00 0.76 N ATOM 438 CA ARG A 24 6.227 3.009 -5.468 1.00 0.89 C ATOM 439 C ARG A 24 7.173 2.519 -4.365 1.00 0.83 C ATOM 440 O ARG A 24 7.162 1.318 -4.100 1.00 1.06 O ATOM 441 CB ARG A 24 6.688 2.511 -6.839 1.00 1.04 C ATOM 442 CG ARG A 24 5.649 2.847 -7.918 1.00 1.52 C ATOM 443 CD ARG A 24 6.139 2.477 -9.320 1.00 1.47 C ATOM 444 NE ARG A 24 6.310 1.025 -9.478 1.00 2.33 N ATOM 445 CZ ARG A 24 7.459 0.343 -9.341 1.00 3.70 C ATOM 446 NH1 ARG A 24 8.566 0.954 -8.908 1.00 4.23 N ATOM 447 NH2 ARG A 24 7.493 -0.961 -9.632 1.00 5.22 N ATOM 0 H ARG A 24 6.708 4.885 -6.217 1.00 0.76 H new ATOM 0 HA ARG A 24 5.243 2.601 -5.237 1.00 0.89 H new ATOM 0 HB2 ARG A 24 7.644 2.967 -7.094 1.00 1.04 H new ATOM 0 HB3 ARG A 24 6.848 1.433 -6.805 1.00 1.04 H new ATOM 0 HG2 ARG A 24 4.721 2.315 -7.706 1.00 1.52 H new ATOM 0 HG3 ARG A 24 5.421 3.912 -7.883 1.00 1.52 H new ATOM 0 HD2 ARG A 24 5.427 2.841 -10.061 1.00 1.47 H new ATOM 0 HD3 ARG A 24 7.087 2.977 -9.517 1.00 1.47 H new ATOM 0 HE ARG A 24 5.478 0.485 -9.714 1.00 2.33 H new ATOM 0 HH11 ARG A 24 8.543 1.947 -8.678 1.00 4.23 H new ATOM 0 HH12 ARG A 24 9.433 0.427 -8.807 1.00 4.23 H new ATOM 0 HH21 ARG A 24 6.649 -1.433 -9.956 1.00 5.22 H new ATOM 0 HH22 ARG A 24 8.363 -1.484 -9.530 1.00 5.22 H new ATOM 461 N TYR A 25 7.957 3.399 -3.715 1.00 0.69 N ATOM 462 CA TYR A 25 8.805 3.037 -2.574 1.00 0.76 C ATOM 463 C TYR A 25 8.335 3.776 -1.324 1.00 0.71 C ATOM 464 O TYR A 25 7.836 4.894 -1.411 1.00 0.69 O ATOM 465 CB TYR A 25 10.291 3.353 -2.848 1.00 1.08 C ATOM 466 CG TYR A 25 11.134 2.249 -3.468 1.00 1.28 C ATOM 467 CD1 TYR A 25 10.542 1.203 -4.201 1.00 2.01 C ATOM 468 CD2 TYR A 25 12.537 2.395 -3.504 1.00 2.39 C ATOM 469 CE1 TYR A 25 11.329 0.314 -4.945 1.00 2.17 C ATOM 470 CE2 TYR A 25 13.330 1.494 -4.246 1.00 2.65 C ATOM 471 CZ TYR A 25 12.725 0.439 -4.956 1.00 1.87 C ATOM 472 OH TYR A 25 13.447 -0.466 -5.676 1.00 2.21 O ATOM 0 H TYR A 25 8.017 4.385 -3.971 1.00 0.69 H new ATOM 0 HA TYR A 25 8.717 1.962 -2.417 1.00 0.76 H new ATOM 0 HB2 TYR A 25 10.336 4.222 -3.505 1.00 1.08 H new ATOM 0 HB3 TYR A 25 10.754 3.642 -1.905 1.00 1.08 H new ATOM 0 HD1 TYR A 25 9.469 1.084 -4.190 1.00 2.01 H new ATOM 0 HD2 TYR A 25 13.007 3.201 -2.960 1.00 2.39 H new ATOM 0 HE1 TYR A 25 10.857 -0.473 -5.514 1.00 2.17 H new ATOM 0 HE2 TYR A 25 14.403 1.614 -4.269 1.00 2.65 H new ATOM 0 HH TYR A 25 14.402 -0.260 -5.596 1.00 2.21 H new ATOM 482 N LEU A 26 8.519 3.129 -0.170 1.00 0.84 N ATOM 483 CA LEU A 26 8.125 3.594 1.148 1.00 0.76 C ATOM 484 C LEU A 26 9.180 3.119 2.141 1.00 0.76 C ATOM 485 O LEU A 26 9.891 2.152 1.868 1.00 1.04 O ATOM 486 CB LEU A 26 6.776 2.971 1.528 1.00 0.76 C ATOM 487 CG LEU A 26 5.598 3.530 0.724 1.00 0.85 C ATOM 488 CD1 LEU A 26 4.325 2.785 1.135 1.00 0.88 C ATOM 489 CD2 LEU A 26 5.440 5.031 0.988 1.00 1.02 C ATOM 0 H LEU A 26 8.973 2.216 -0.137 1.00 0.84 H new ATOM 0 HA LEU A 26 8.037 4.680 1.157 1.00 0.76 H new ATOM 0 HB2 LEU A 26 6.828 1.892 1.380 1.00 0.76 H new ATOM 0 HB3 LEU A 26 6.593 3.138 2.589 1.00 0.76 H new ATOM 0 HG LEU A 26 5.781 3.389 -0.341 1.00 0.85 H new ATOM 0 HD11 LEU A 26 3.478 3.173 0.570 1.00 0.88 H new ATOM 0 HD12 LEU A 26 4.443 1.721 0.928 1.00 0.88 H new ATOM 0 HD13 LEU A 26 4.147 2.929 2.201 1.00 0.88 H new ATOM 0 HD21 LEU A 26 4.599 5.415 0.410 1.00 1.02 H new ATOM 0 HD22 LEU A 26 5.257 5.196 2.050 1.00 1.02 H new ATOM 0 HD23 LEU A 26 6.351 5.550 0.692 1.00 1.02 H new ATOM 501 N THR A 27 9.258 3.781 3.295 1.00 0.69 N ATOM 502 CA THR A 27 10.142 3.443 4.397 1.00 0.70 C ATOM 503 C THR A 27 9.300 2.981 5.589 1.00 0.62 C ATOM 504 O THR A 27 8.086 3.188 5.615 1.00 0.57 O ATOM 505 CB THR A 27 10.976 4.687 4.734 1.00 0.84 C ATOM 506 OG1 THR A 27 10.119 5.805 4.859 1.00 1.09 O ATOM 507 CG2 THR A 27 11.995 4.958 3.622 1.00 0.81 C ATOM 0 H THR A 27 8.682 4.600 3.490 1.00 0.69 H new ATOM 0 HA THR A 27 10.818 2.629 4.134 1.00 0.70 H new ATOM 0 HB THR A 27 11.506 4.515 5.671 1.00 0.84 H new ATOM 0 HG1 THR A 27 10.649 6.601 5.076 1.00 1.09 H new ATOM 0 HG21 THR A 27 12.580 5.843 3.873 1.00 0.81 H new ATOM 0 HG22 THR A 27 12.660 4.100 3.520 1.00 0.81 H new ATOM 0 HG23 THR A 27 11.471 5.124 2.681 1.00 0.81 H new ATOM 515 N ARG A 28 9.944 2.350 6.576 1.00 0.65 N ATOM 516 CA ARG A 28 9.294 1.820 7.770 1.00 0.62 C ATOM 517 C ARG A 28 8.389 2.873 8.418 1.00 0.55 C ATOM 518 O ARG A 28 7.183 2.677 8.527 1.00 0.49 O ATOM 519 CB ARG A 28 10.382 1.303 8.727 1.00 0.73 C ATOM 520 CG ARG A 28 9.814 0.774 10.049 1.00 0.82 C ATOM 521 CD ARG A 28 10.916 0.054 10.841 1.00 1.34 C ATOM 522 NE ARG A 28 10.583 -0.073 12.270 1.00 2.02 N ATOM 523 CZ ARG A 28 9.700 -0.932 12.806 1.00 3.27 C ATOM 524 NH1 ARG A 28 8.989 -1.745 12.017 1.00 4.21 N ATOM 525 NH2 ARG A 28 9.535 -0.965 14.134 1.00 4.46 N ATOM 0 H ARG A 28 10.952 2.192 6.563 1.00 0.65 H new ATOM 0 HA ARG A 28 8.640 0.989 7.506 1.00 0.62 H new ATOM 0 HB2 ARG A 28 10.943 0.509 8.235 1.00 0.73 H new ATOM 0 HB3 ARG A 28 11.086 2.108 8.937 1.00 0.73 H new ATOM 0 HG2 ARG A 28 9.411 1.598 10.637 1.00 0.82 H new ATOM 0 HG3 ARG A 28 8.989 0.089 9.852 1.00 0.82 H new ATOM 0 HD2 ARG A 28 11.076 -0.938 10.418 1.00 1.34 H new ATOM 0 HD3 ARG A 28 11.853 0.601 10.735 1.00 1.34 H new ATOM 0 HE ARG A 28 11.069 0.551 12.914 1.00 2.02 H new ATOM 0 HH11 ARG A 28 9.116 -1.714 11.005 1.00 4.21 H new ATOM 0 HH12 ARG A 28 8.319 -2.396 12.427 1.00 4.21 H new ATOM 0 HH21 ARG A 28 10.078 -0.341 14.731 1.00 4.46 H new ATOM 0 HH22 ARG A 28 8.867 -1.614 14.549 1.00 4.46 H new ATOM 539 N ARG A 29 8.967 4.004 8.836 1.00 0.64 N ATOM 540 CA ARG A 29 8.233 5.062 9.525 1.00 0.68 C ATOM 541 C ARG A 29 7.013 5.493 8.701 1.00 0.63 C ATOM 542 O ARG A 29 5.916 5.637 9.246 1.00 0.63 O ATOM 543 CB ARG A 29 9.188 6.225 9.840 1.00 0.89 C ATOM 544 CG ARG A 29 8.792 7.087 11.051 1.00 1.38 C ATOM 545 CD ARG A 29 7.598 8.026 10.809 1.00 1.89 C ATOM 546 NE ARG A 29 6.305 7.425 11.178 1.00 3.52 N ATOM 547 CZ ARG A 29 5.761 7.442 12.405 1.00 4.67 C ATOM 548 NH1 ARG A 29 6.525 7.741 13.462 1.00 4.65 N ATOM 549 NH2 ARG A 29 4.464 7.161 12.571 1.00 6.47 N ATOM 0 H ARG A 29 9.958 4.208 8.704 1.00 0.64 H new ATOM 0 HA ARG A 29 7.845 4.693 10.474 1.00 0.68 H new ATOM 0 HB2 ARG A 29 10.185 5.819 10.013 1.00 0.89 H new ATOM 0 HB3 ARG A 29 9.254 6.868 8.962 1.00 0.89 H new ATOM 0 HG2 ARG A 29 8.555 6.428 11.887 1.00 1.38 H new ATOM 0 HG3 ARG A 29 9.652 7.685 11.351 1.00 1.38 H new ATOM 0 HD2 ARG A 29 7.742 8.942 11.382 1.00 1.89 H new ATOM 0 HD3 ARG A 29 7.573 8.308 9.757 1.00 1.89 H new ATOM 0 HE ARG A 29 5.779 6.957 10.440 1.00 3.52 H new ATOM 0 HH11 ARG A 29 7.514 7.954 13.332 1.00 4.65 H new ATOM 0 HH12 ARG A 29 6.118 7.756 14.397 1.00 4.65 H new ATOM 0 HH21 ARG A 29 3.884 6.933 11.763 1.00 6.47 H new ATOM 0 HH22 ARG A 29 4.055 7.175 13.505 1.00 6.47 H new ATOM 563 N ARG A 30 7.192 5.666 7.386 1.00 0.64 N ATOM 564 CA ARG A 30 6.083 5.963 6.488 1.00 0.62 C ATOM 565 C ARG A 30 5.023 4.875 6.590 1.00 0.59 C ATOM 566 O ARG A 30 3.845 5.169 6.738 1.00 0.60 O ATOM 567 CB ARG A 30 6.551 6.093 5.026 1.00 0.63 C ATOM 568 CG ARG A 30 6.377 7.521 4.498 1.00 1.23 C ATOM 569 CD ARG A 30 4.895 7.904 4.302 1.00 0.78 C ATOM 570 NE ARG A 30 4.343 7.563 2.975 1.00 1.35 N ATOM 571 CZ ARG A 30 4.664 8.191 1.835 1.00 2.33 C ATOM 572 NH1 ARG A 30 5.625 9.120 1.826 1.00 2.94 N ATOM 573 NH2 ARG A 30 4.021 7.875 0.715 1.00 3.13 N ATOM 0 H ARG A 30 8.099 5.604 6.924 1.00 0.64 H new ATOM 0 HA ARG A 30 5.660 6.920 6.793 1.00 0.62 H new ATOM 0 HB2 ARG A 30 7.599 5.804 4.953 1.00 0.63 H new ATOM 0 HB3 ARG A 30 5.985 5.403 4.400 1.00 0.63 H new ATOM 0 HG2 ARG A 30 6.840 8.221 5.193 1.00 1.23 H new ATOM 0 HG3 ARG A 30 6.903 7.620 3.548 1.00 1.23 H new ATOM 0 HD2 ARG A 30 4.300 7.406 5.068 1.00 0.78 H new ATOM 0 HD3 ARG A 30 4.786 8.977 4.462 1.00 0.78 H new ATOM 0 HE ARG A 30 3.671 6.797 2.922 1.00 1.35 H new ATOM 0 HH11 ARG A 30 6.117 9.353 2.689 1.00 2.94 H new ATOM 0 HH12 ARG A 30 5.866 9.596 0.957 1.00 2.94 H new ATOM 0 HH21 ARG A 30 3.292 7.162 0.729 1.00 3.13 H new ATOM 0 HH22 ARG A 30 4.257 8.346 -0.159 1.00 3.13 H new ATOM 587 N ARG A 31 5.425 3.614 6.449 1.00 0.56 N ATOM 588 CA ARG A 31 4.472 2.520 6.440 1.00 0.53 C ATOM 589 C ARG A 31 3.680 2.505 7.752 1.00 0.52 C ATOM 590 O ARG A 31 2.471 2.300 7.755 1.00 0.53 O ATOM 591 CB ARG A 31 5.181 1.189 6.173 1.00 0.52 C ATOM 592 CG ARG A 31 4.208 0.253 5.447 1.00 0.63 C ATOM 593 CD ARG A 31 4.647 -1.206 5.553 1.00 0.80 C ATOM 594 NE ARG A 31 5.996 -1.415 5.016 1.00 1.05 N ATOM 595 CZ ARG A 31 6.823 -2.335 5.529 1.00 1.86 C ATOM 596 NH1 ARG A 31 6.314 -3.390 6.173 1.00 2.55 N ATOM 597 NH2 ARG A 31 8.146 -2.202 5.398 1.00 2.70 N ATOM 0 H ARG A 31 6.399 3.331 6.340 1.00 0.56 H new ATOM 0 HA ARG A 31 3.760 2.667 5.628 1.00 0.53 H new ATOM 0 HB2 ARG A 31 6.073 1.350 5.568 1.00 0.52 H new ATOM 0 HB3 ARG A 31 5.509 0.740 7.111 1.00 0.52 H new ATOM 0 HG2 ARG A 31 3.210 0.365 5.871 1.00 0.63 H new ATOM 0 HG3 ARG A 31 4.142 0.539 4.397 1.00 0.63 H new ATOM 0 HD2 ARG A 31 4.620 -1.518 6.597 1.00 0.80 H new ATOM 0 HD3 ARG A 31 3.941 -1.837 5.014 1.00 0.80 H new ATOM 0 HE ARG A 31 6.312 -0.845 4.232 1.00 1.05 H new ATOM 0 HH11 ARG A 31 5.304 -3.489 6.270 1.00 2.55 H new ATOM 0 HH12 ARG A 31 6.936 -4.096 6.567 1.00 2.55 H new ATOM 0 HH21 ARG A 31 8.531 -1.396 4.905 1.00 2.70 H new ATOM 0 HH22 ARG A 31 8.771 -2.906 5.791 1.00 2.70 H new ATOM 611 N ILE A 32 4.362 2.728 8.880 1.00 0.52 N ATOM 612 CA ILE A 32 3.704 2.879 10.173 1.00 0.54 C ATOM 613 C ILE A 32 2.732 4.068 10.110 1.00 0.55 C ATOM 614 O ILE A 32 1.606 3.976 10.599 1.00 0.59 O ATOM 615 CB ILE A 32 4.737 2.975 11.321 1.00 0.60 C ATOM 616 CG1 ILE A 32 5.218 1.582 11.780 1.00 0.63 C ATOM 617 CG2 ILE A 32 4.137 3.646 12.566 1.00 0.70 C ATOM 618 CD1 ILE A 32 6.171 0.891 10.810 1.00 1.51 C ATOM 0 H ILE A 32 5.378 2.808 8.918 1.00 0.52 H new ATOM 0 HA ILE A 32 3.114 1.991 10.398 1.00 0.54 H new ATOM 0 HB ILE A 32 5.563 3.559 10.916 1.00 0.60 H new ATOM 0 HG12 ILE A 32 5.713 1.682 12.746 1.00 0.63 H new ATOM 0 HG13 ILE A 32 4.348 0.943 11.932 1.00 0.63 H new ATOM 0 HG21 ILE A 32 4.891 3.696 13.351 1.00 0.70 H new ATOM 0 HG22 ILE A 32 3.809 4.654 12.313 1.00 0.70 H new ATOM 0 HG23 ILE A 32 3.285 3.064 12.918 1.00 0.70 H new ATOM 0 HD11 ILE A 32 6.458 -0.081 11.212 1.00 1.51 H new ATOM 0 HD12 ILE A 32 5.676 0.754 9.849 1.00 1.51 H new ATOM 0 HD13 ILE A 32 7.061 1.505 10.675 1.00 1.51 H new ATOM 630 N GLU A 33 3.147 5.188 9.508 1.00 0.53 N ATOM 631 CA GLU A 33 2.259 6.325 9.313 1.00 0.50 C ATOM 632 C GLU A 33 1.001 5.905 8.548 1.00 0.48 C ATOM 633 O GLU A 33 -0.102 6.038 9.067 1.00 0.50 O ATOM 634 CB GLU A 33 3.004 7.552 8.753 1.00 0.54 C ATOM 635 CG GLU A 33 2.529 8.103 7.398 1.00 0.59 C ATOM 636 CD GLU A 33 3.412 9.237 6.891 1.00 1.36 C ATOM 637 OE1 GLU A 33 4.574 9.311 7.348 1.00 2.43 O ATOM 638 OE2 GLU A 33 2.933 9.972 6.004 1.00 1.82 O ATOM 0 H GLU A 33 4.092 5.325 9.150 1.00 0.53 H new ATOM 0 HA GLU A 33 1.898 6.669 10.282 1.00 0.50 H new ATOM 0 HB2 GLU A 33 2.934 8.354 9.488 1.00 0.54 H new ATOM 0 HB3 GLU A 33 4.059 7.294 8.662 1.00 0.54 H new ATOM 0 HG2 GLU A 33 2.520 7.297 6.664 1.00 0.59 H new ATOM 0 HG3 GLU A 33 1.503 8.459 7.493 1.00 0.59 H new ATOM 645 N ILE A 34 1.135 5.350 7.343 1.00 0.46 N ATOM 646 CA ILE A 34 -0.027 5.012 6.541 1.00 0.48 C ATOM 647 C ILE A 34 -0.838 3.909 7.239 1.00 0.42 C ATOM 648 O ILE A 34 -2.060 3.907 7.172 1.00 0.47 O ATOM 649 CB ILE A 34 0.371 4.735 5.076 1.00 0.56 C ATOM 650 CG1 ILE A 34 -0.747 5.140 4.088 1.00 0.89 C ATOM 651 CG2 ILE A 34 0.843 3.298 4.882 1.00 1.31 C ATOM 652 CD1 ILE A 34 -1.254 4.041 3.147 1.00 1.80 C ATOM 0 H ILE A 34 2.031 5.129 6.909 1.00 0.46 H new ATOM 0 HA ILE A 34 -0.706 5.862 6.468 1.00 0.48 H new ATOM 0 HB ILE A 34 1.225 5.372 4.843 1.00 0.56 H new ATOM 0 HG12 ILE A 34 -1.593 5.514 4.664 1.00 0.89 H new ATOM 0 HG13 ILE A 34 -0.383 5.969 3.481 1.00 0.89 H new ATOM 0 HG21 ILE A 34 1.114 3.142 3.838 1.00 1.31 H new ATOM 0 HG22 ILE A 34 1.711 3.112 5.514 1.00 1.31 H new ATOM 0 HG23 ILE A 34 0.041 2.612 5.155 1.00 1.31 H new ATOM 0 HD11 ILE A 34 -2.035 4.445 2.503 1.00 1.80 H new ATOM 0 HD12 ILE A 34 -0.429 3.679 2.533 1.00 1.80 H new ATOM 0 HD13 ILE A 34 -1.658 3.217 3.735 1.00 1.80 H new ATOM 664 N ALA A 35 -0.184 3.008 7.981 1.00 0.39 N ATOM 665 CA ALA A 35 -0.873 2.018 8.799 1.00 0.43 C ATOM 666 C ALA A 35 -1.820 2.704 9.786 1.00 0.48 C ATOM 667 O ALA A 35 -3.014 2.398 9.791 1.00 0.62 O ATOM 668 CB ALA A 35 0.139 1.122 9.524 1.00 0.47 C ATOM 0 H ALA A 35 0.833 2.949 8.028 1.00 0.39 H new ATOM 0 HA ALA A 35 -1.474 1.382 8.148 1.00 0.43 H new ATOM 0 HB1 ALA A 35 -0.393 0.389 10.130 1.00 0.47 H new ATOM 0 HB2 ALA A 35 0.759 0.606 8.791 1.00 0.47 H new ATOM 0 HB3 ALA A 35 0.772 1.734 10.167 1.00 0.47 H new ATOM 674 N HIS A 36 -1.296 3.630 10.604 1.00 0.52 N ATOM 675 CA HIS A 36 -2.056 4.260 11.685 1.00 0.64 C ATOM 676 C HIS A 36 -3.052 5.288 11.139 1.00 0.60 C ATOM 677 O HIS A 36 -4.125 5.480 11.703 1.00 0.76 O ATOM 678 CB HIS A 36 -1.116 4.791 12.792 1.00 0.91 C ATOM 679 CG HIS A 36 -1.097 6.284 13.024 1.00 1.53 C ATOM 680 ND1 HIS A 36 -1.480 6.934 14.177 1.00 2.61 N ATOM 681 CD2 HIS A 36 -0.537 7.221 12.200 1.00 2.66 C ATOM 682 CE1 HIS A 36 -1.166 8.234 14.034 1.00 3.64 C ATOM 683 NE2 HIS A 36 -0.580 8.457 12.848 1.00 3.88 N ATOM 0 H HIS A 36 -0.334 3.960 10.531 1.00 0.52 H new ATOM 0 HA HIS A 36 -2.672 3.506 12.174 1.00 0.64 H new ATOM 0 HB2 HIS A 36 -1.391 4.307 13.729 1.00 0.91 H new ATOM 0 HB3 HIS A 36 -0.101 4.473 12.554 1.00 0.91 H new ATOM 0 HD2 HIS A 36 -0.131 7.036 11.216 1.00 2.66 H new ATOM 0 HE1 HIS A 36 -1.360 8.996 14.774 1.00 3.64 H new ATOM 0 HE2 HIS A 36 -0.236 9.349 12.492 1.00 3.88 H new ATOM 691 N ALA A 37 -2.693 5.935 10.031 1.00 0.49 N ATOM 692 CA ALA A 37 -3.532 6.880 9.316 1.00 0.49 C ATOM 693 C ALA A 37 -4.692 6.177 8.628 1.00 0.45 C ATOM 694 O ALA A 37 -5.800 6.708 8.612 1.00 0.58 O ATOM 695 CB ALA A 37 -2.663 7.670 8.337 1.00 0.58 C ATOM 0 H ALA A 37 -1.779 5.808 9.597 1.00 0.49 H new ATOM 0 HA ALA A 37 -3.982 7.580 10.020 1.00 0.49 H new ATOM 0 HB1 ALA A 37 -3.283 8.383 7.794 1.00 0.58 H new ATOM 0 HB2 ALA A 37 -1.890 8.206 8.888 1.00 0.58 H new ATOM 0 HB3 ALA A 37 -2.195 6.984 7.630 1.00 0.58 H new ATOM 701 N LEU A 38 -4.439 5.004 8.039 1.00 0.40 N ATOM 702 CA LEU A 38 -5.393 4.358 7.156 1.00 0.48 C ATOM 703 C LEU A 38 -6.194 3.259 7.845 1.00 0.57 C ATOM 704 O LEU A 38 -7.420 3.301 7.781 1.00 0.95 O ATOM 705 CB LEU A 38 -4.680 3.869 5.888 1.00 0.47 C ATOM 706 CG LEU A 38 -5.584 3.869 4.654 1.00 0.55 C ATOM 707 CD1 LEU A 38 -6.089 5.292 4.382 1.00 0.66 C ATOM 708 CD2 LEU A 38 -4.755 3.396 3.457 1.00 0.53 C ATOM 0 H LEU A 38 -3.570 4.485 8.165 1.00 0.40 H new ATOM 0 HA LEU A 38 -6.137 5.099 6.864 1.00 0.48 H new ATOM 0 HB2 LEU A 38 -3.815 4.504 5.697 1.00 0.47 H new ATOM 0 HB3 LEU A 38 -4.304 2.860 6.056 1.00 0.47 H new ATOM 0 HG LEU A 38 -6.438 3.211 4.816 1.00 0.55 H new ATOM 0 HD11 LEU A 38 -6.733 5.288 3.502 1.00 0.66 H new ATOM 0 HD12 LEU A 38 -6.654 5.648 5.243 1.00 0.66 H new ATOM 0 HD13 LEU A 38 -5.240 5.952 4.207 1.00 0.66 H new ATOM 0 HD21 LEU A 38 -5.379 3.387 2.563 1.00 0.53 H new ATOM 0 HD22 LEU A 38 -3.914 4.073 3.306 1.00 0.53 H new ATOM 0 HD23 LEU A 38 -4.381 2.390 3.648 1.00 0.53 H new ATOM 720 N SER A 39 -5.514 2.283 8.464 1.00 0.71 N ATOM 721 CA SER A 39 -6.050 1.103 9.156 1.00 0.94 C ATOM 722 C SER A 39 -5.595 -0.185 8.465 1.00 0.94 C ATOM 723 O SER A 39 -6.434 -0.986 8.043 1.00 1.15 O ATOM 724 CB SER A 39 -7.581 1.119 9.343 1.00 1.31 C ATOM 725 OG SER A 39 -8.007 -0.040 10.034 1.00 2.26 O ATOM 0 H SER A 39 -4.495 2.300 8.496 1.00 0.71 H new ATOM 0 HA SER A 39 -5.635 1.138 10.163 1.00 0.94 H new ATOM 0 HB2 SER A 39 -7.876 2.010 9.898 1.00 1.31 H new ATOM 0 HB3 SER A 39 -8.072 1.171 8.371 1.00 1.31 H new ATOM 0 HG SER A 39 -7.745 -0.837 9.528 1.00 2.26 H new ATOM 731 N LEU A 40 -4.281 -0.410 8.390 1.00 0.75 N ATOM 732 CA LEU A 40 -3.684 -1.655 7.927 1.00 0.70 C ATOM 733 C LEU A 40 -2.470 -1.962 8.793 1.00 0.59 C ATOM 734 O LEU A 40 -2.074 -1.146 9.620 1.00 0.70 O ATOM 735 CB LEU A 40 -3.248 -1.527 6.464 1.00 0.74 C ATOM 736 CG LEU A 40 -4.366 -1.844 5.469 1.00 0.93 C ATOM 737 CD1 LEU A 40 -4.103 -1.140 4.140 1.00 0.95 C ATOM 738 CD2 LEU A 40 -4.467 -3.352 5.215 1.00 1.29 C ATOM 0 H LEU A 40 -3.589 0.290 8.658 1.00 0.75 H new ATOM 0 HA LEU A 40 -4.417 -2.458 8.001 1.00 0.70 H new ATOM 0 HB2 LEU A 40 -2.890 -0.513 6.286 1.00 0.74 H new ATOM 0 HB3 LEU A 40 -2.408 -2.198 6.282 1.00 0.74 H new ATOM 0 HG LEU A 40 -5.303 -1.491 5.901 1.00 0.93 H new ATOM 0 HD11 LEU A 40 -4.905 -1.373 3.440 1.00 0.95 H new ATOM 0 HD12 LEU A 40 -4.063 -0.063 4.301 1.00 0.95 H new ATOM 0 HD13 LEU A 40 -3.153 -1.481 3.729 1.00 0.95 H new ATOM 0 HD21 LEU A 40 -5.270 -3.548 4.504 1.00 1.29 H new ATOM 0 HD22 LEU A 40 -3.524 -3.716 4.807 1.00 1.29 H new ATOM 0 HD23 LEU A 40 -4.679 -3.866 6.153 1.00 1.29 H new ATOM 750 N THR A 41 -1.884 -3.141 8.587 1.00 0.53 N ATOM 751 CA THR A 41 -0.696 -3.618 9.276 1.00 0.51 C ATOM 752 C THR A 41 0.483 -3.565 8.306 1.00 0.50 C ATOM 753 O THR A 41 0.291 -3.715 7.098 1.00 0.53 O ATOM 754 CB THR A 41 -0.946 -5.061 9.760 1.00 0.60 C ATOM 755 OG1 THR A 41 -2.208 -5.533 9.331 1.00 0.88 O ATOM 756 CG2 THR A 41 -0.882 -5.156 11.285 1.00 1.00 C ATOM 0 H THR A 41 -2.242 -3.813 7.908 1.00 0.53 H new ATOM 0 HA THR A 41 -0.470 -2.995 10.141 1.00 0.51 H new ATOM 0 HB THR A 41 -0.159 -5.678 9.326 1.00 0.60 H new ATOM 0 HG1 THR A 41 -2.340 -6.450 9.650 1.00 0.88 H new ATOM 0 HG21 THR A 41 -1.062 -6.186 11.593 1.00 1.00 H new ATOM 0 HG22 THR A 41 0.104 -4.842 11.628 1.00 1.00 H new ATOM 0 HG23 THR A 41 -1.642 -4.508 11.722 1.00 1.00 H new ATOM 764 N GLU A 42 1.703 -3.403 8.837 1.00 0.52 N ATOM 765 CA GLU A 42 2.937 -3.385 8.060 1.00 0.55 C ATOM 766 C GLU A 42 2.936 -4.481 6.990 1.00 0.54 C ATOM 767 O GLU A 42 3.333 -4.246 5.846 1.00 0.61 O ATOM 768 CB GLU A 42 4.158 -3.571 8.992 1.00 0.68 C ATOM 769 CG GLU A 42 4.911 -2.276 9.379 1.00 1.77 C ATOM 770 CD GLU A 42 6.340 -2.192 8.827 1.00 2.80 C ATOM 771 OE1 GLU A 42 6.981 -3.258 8.668 1.00 3.49 O ATOM 772 OE2 GLU A 42 6.765 -1.081 8.458 1.00 3.86 O ATOM 0 H GLU A 42 1.856 -3.279 9.838 1.00 0.52 H new ATOM 0 HA GLU A 42 3.003 -2.418 7.562 1.00 0.55 H new ATOM 0 HB2 GLU A 42 3.823 -4.061 9.906 1.00 0.68 H new ATOM 0 HB3 GLU A 42 4.862 -4.248 8.507 1.00 0.68 H new ATOM 0 HG2 GLU A 42 4.343 -1.418 9.020 1.00 1.77 H new ATOM 0 HG3 GLU A 42 4.948 -2.201 10.466 1.00 1.77 H new ATOM 779 N ARG A 43 2.625 -5.708 7.420 1.00 0.58 N ATOM 780 CA ARG A 43 2.790 -6.890 6.595 1.00 0.64 C ATOM 781 C ARG A 43 1.758 -6.825 5.486 1.00 0.61 C ATOM 782 O ARG A 43 2.058 -7.063 4.323 1.00 0.65 O ATOM 783 CB ARG A 43 2.644 -8.152 7.467 1.00 0.73 C ATOM 784 CG ARG A 43 2.309 -9.409 6.647 1.00 2.11 C ATOM 785 CD ARG A 43 2.876 -10.687 7.289 1.00 2.62 C ATOM 786 NE ARG A 43 4.355 -10.705 7.349 1.00 3.97 N ATOM 787 CZ ARG A 43 5.195 -11.027 6.348 1.00 5.40 C ATOM 788 NH1 ARG A 43 4.716 -11.283 5.126 1.00 5.69 N ATOM 789 NH2 ARG A 43 6.515 -11.090 6.570 1.00 6.96 N ATOM 0 H ARG A 43 2.253 -5.901 8.350 1.00 0.58 H new ATOM 0 HA ARG A 43 3.782 -6.933 6.145 1.00 0.64 H new ATOM 0 HB2 ARG A 43 3.571 -8.318 8.015 1.00 0.73 H new ATOM 0 HB3 ARG A 43 1.861 -7.988 8.207 1.00 0.73 H new ATOM 0 HG2 ARG A 43 1.227 -9.501 6.551 1.00 2.11 H new ATOM 0 HG3 ARG A 43 2.710 -9.301 5.639 1.00 2.11 H new ATOM 0 HD2 ARG A 43 2.477 -10.786 8.299 1.00 2.62 H new ATOM 0 HD3 ARG A 43 2.532 -11.553 6.724 1.00 2.62 H new ATOM 0 HE ARG A 43 4.781 -10.447 8.239 1.00 3.97 H new ATOM 0 HH11 ARG A 43 3.712 -11.234 4.951 1.00 5.69 H new ATOM 0 HH12 ARG A 43 5.354 -11.527 4.369 1.00 5.69 H new ATOM 0 HH21 ARG A 43 6.886 -10.894 7.500 1.00 6.96 H new ATOM 0 HH22 ARG A 43 7.149 -11.334 5.809 1.00 6.96 H new ATOM 803 N GLN A 44 0.521 -6.553 5.897 1.00 0.57 N ATOM 804 CA GLN A 44 -0.641 -6.506 5.037 1.00 0.54 C ATOM 805 C GLN A 44 -0.414 -5.471 3.936 1.00 0.46 C ATOM 806 O GLN A 44 -0.632 -5.762 2.763 1.00 0.43 O ATOM 807 CB GLN A 44 -1.891 -6.228 5.890 1.00 0.59 C ATOM 808 CG GLN A 44 -2.907 -7.357 5.709 1.00 1.00 C ATOM 809 CD GLN A 44 -4.147 -7.170 6.574 1.00 1.60 C ATOM 810 OE1 GLN A 44 -4.229 -7.703 7.674 1.00 2.84 O ATOM 811 NE2 GLN A 44 -5.137 -6.438 6.073 1.00 2.41 N ATOM 0 H GLN A 44 0.302 -6.354 6.873 1.00 0.57 H new ATOM 0 HA GLN A 44 -0.803 -7.463 4.540 1.00 0.54 H new ATOM 0 HB2 GLN A 44 -1.613 -6.142 6.941 1.00 0.59 H new ATOM 0 HB3 GLN A 44 -2.336 -5.276 5.599 1.00 0.59 H new ATOM 0 HG2 GLN A 44 -3.203 -7.410 4.661 1.00 1.00 H new ATOM 0 HG3 GLN A 44 -2.436 -8.308 5.956 1.00 1.00 H new ATOM 0 HE21 GLN A 44 -5.038 -6.007 5.154 1.00 2.41 H new ATOM 0 HE22 GLN A 44 -5.996 -6.307 6.608 1.00 2.41 H new ATOM 820 N ILE A 45 0.086 -4.289 4.307 1.00 0.49 N ATOM 821 CA ILE A 45 0.500 -3.290 3.333 1.00 0.51 C ATOM 822 C ILE A 45 1.584 -3.855 2.426 1.00 0.50 C ATOM 823 O ILE A 45 1.455 -3.781 1.207 1.00 0.50 O ATOM 824 CB ILE A 45 0.916 -1.992 4.046 1.00 0.53 C ATOM 825 CG1 ILE A 45 -0.387 -1.227 4.285 1.00 0.96 C ATOM 826 CG2 ILE A 45 1.847 -1.107 3.206 1.00 0.71 C ATOM 827 CD1 ILE A 45 -0.233 -0.017 5.197 1.00 0.68 C ATOM 0 H ILE A 45 0.212 -4.005 5.279 1.00 0.49 H new ATOM 0 HA ILE A 45 -0.340 -3.033 2.687 1.00 0.51 H new ATOM 0 HB ILE A 45 1.464 -2.240 4.955 1.00 0.53 H new ATOM 0 HG12 ILE A 45 -0.785 -0.898 3.325 1.00 0.96 H new ATOM 0 HG13 ILE A 45 -1.121 -1.906 4.719 1.00 0.96 H new ATOM 0 HG21 ILE A 45 2.101 -0.209 3.769 1.00 0.71 H new ATOM 0 HG22 ILE A 45 2.758 -1.657 2.971 1.00 0.71 H new ATOM 0 HG23 ILE A 45 1.344 -0.825 2.281 1.00 0.71 H new ATOM 0 HD11 ILE A 45 -1.199 0.473 5.318 1.00 0.68 H new ATOM 0 HD12 ILE A 45 0.135 -0.340 6.171 1.00 0.68 H new ATOM 0 HD13 ILE A 45 0.476 0.683 4.756 1.00 0.68 H new ATOM 839 N LYS A 46 2.656 -4.416 2.993 1.00 0.51 N ATOM 840 CA LYS A 46 3.728 -4.965 2.172 1.00 0.53 C ATOM 841 C LYS A 46 3.186 -6.019 1.190 1.00 0.51 C ATOM 842 O LYS A 46 3.664 -6.099 0.063 1.00 0.63 O ATOM 843 CB LYS A 46 4.867 -5.505 3.051 1.00 0.59 C ATOM 844 CG LYS A 46 6.141 -5.772 2.225 1.00 0.66 C ATOM 845 CD LYS A 46 7.161 -6.633 2.985 1.00 1.72 C ATOM 846 CE LYS A 46 7.955 -5.812 4.010 1.00 2.32 C ATOM 847 NZ LYS A 46 8.709 -6.667 4.952 1.00 3.22 N ATOM 0 H LYS A 46 2.800 -4.499 3.999 1.00 0.51 H new ATOM 0 HA LYS A 46 4.150 -4.162 1.567 1.00 0.53 H new ATOM 0 HB2 LYS A 46 5.089 -4.788 3.842 1.00 0.59 H new ATOM 0 HB3 LYS A 46 4.547 -6.427 3.537 1.00 0.59 H new ATOM 0 HG2 LYS A 46 5.870 -6.271 1.295 1.00 0.66 H new ATOM 0 HG3 LYS A 46 6.601 -4.822 1.955 1.00 0.66 H new ATOM 0 HD2 LYS A 46 6.642 -7.445 3.494 1.00 1.72 H new ATOM 0 HD3 LYS A 46 7.850 -7.091 2.275 1.00 1.72 H new ATOM 0 HE2 LYS A 46 8.648 -5.154 3.486 1.00 2.32 H new ATOM 0 HE3 LYS A 46 7.271 -5.174 4.570 1.00 2.32 H new ATOM 0 HZ1 LYS A 46 9.229 -6.068 5.625 1.00 3.22 H new ATOM 0 HZ2 LYS A 46 8.047 -7.278 5.472 1.00 3.22 H new ATOM 0 HZ3 LYS A 46 9.382 -7.258 4.423 1.00 3.22 H new ATOM 861 N ILE A 47 2.217 -6.841 1.602 1.00 0.43 N ATOM 862 CA ILE A 47 1.553 -7.841 0.769 1.00 0.42 C ATOM 863 C ILE A 47 0.743 -7.160 -0.336 1.00 0.38 C ATOM 864 O ILE A 47 0.890 -7.510 -1.506 1.00 0.39 O ATOM 865 CB ILE A 47 0.690 -8.765 1.655 1.00 0.47 C ATOM 866 CG1 ILE A 47 1.612 -9.721 2.432 1.00 0.57 C ATOM 867 CG2 ILE A 47 -0.330 -9.560 0.821 1.00 0.59 C ATOM 868 CD1 ILE A 47 0.897 -10.404 3.602 1.00 1.74 C ATOM 0 H ILE A 47 1.863 -6.826 2.558 1.00 0.43 H new ATOM 0 HA ILE A 47 2.297 -8.465 0.274 1.00 0.42 H new ATOM 0 HB ILE A 47 0.124 -8.148 2.353 1.00 0.47 H new ATOM 0 HG12 ILE A 47 1.998 -10.481 1.752 1.00 0.57 H new ATOM 0 HG13 ILE A 47 2.471 -9.166 2.809 1.00 0.57 H new ATOM 0 HG21 ILE A 47 -0.919 -10.199 1.479 1.00 0.59 H new ATOM 0 HG22 ILE A 47 -0.992 -8.868 0.299 1.00 0.59 H new ATOM 0 HG23 ILE A 47 0.197 -10.177 0.093 1.00 0.59 H new ATOM 0 HD11 ILE A 47 1.592 -11.067 4.116 1.00 1.74 H new ATOM 0 HD12 ILE A 47 0.535 -9.648 4.298 1.00 1.74 H new ATOM 0 HD13 ILE A 47 0.054 -10.984 3.225 1.00 1.74 H new ATOM 880 N TRP A 48 -0.123 -6.207 0.017 1.00 0.37 N ATOM 881 CA TRP A 48 -0.933 -5.496 -0.964 1.00 0.35 C ATOM 882 C TRP A 48 -0.016 -4.850 -2.009 1.00 0.33 C ATOM 883 O TRP A 48 -0.213 -5.030 -3.212 1.00 0.33 O ATOM 884 CB TRP A 48 -1.840 -4.478 -0.258 1.00 0.37 C ATOM 885 CG TRP A 48 -2.822 -3.777 -1.149 1.00 0.40 C ATOM 886 CD1 TRP A 48 -4.144 -4.048 -1.239 1.00 0.54 C ATOM 887 CD2 TRP A 48 -2.578 -2.684 -2.087 1.00 0.37 C ATOM 888 NE1 TRP A 48 -4.726 -3.229 -2.186 1.00 0.59 N ATOM 889 CE2 TRP A 48 -3.800 -2.379 -2.756 1.00 0.48 C ATOM 890 CE3 TRP A 48 -1.453 -1.899 -2.419 1.00 0.34 C ATOM 891 CZ2 TRP A 48 -3.885 -1.385 -3.742 1.00 0.51 C ATOM 892 CZ3 TRP A 48 -1.525 -0.906 -3.411 1.00 0.38 C ATOM 893 CH2 TRP A 48 -2.734 -0.659 -4.082 1.00 0.44 C ATOM 0 H TRP A 48 -0.279 -5.912 0.981 1.00 0.37 H new ATOM 0 HA TRP A 48 -1.589 -6.190 -1.489 1.00 0.35 H new ATOM 0 HB2 TRP A 48 -2.390 -4.991 0.531 1.00 0.37 H new ATOM 0 HB3 TRP A 48 -1.213 -3.729 0.225 1.00 0.37 H new ATOM 0 HD1 TRP A 48 -4.666 -4.793 -0.657 1.00 0.54 H new ATOM 0 HE1 TRP A 48 -5.715 -3.250 -2.433 1.00 0.59 H new ATOM 0 HE3 TRP A 48 -0.520 -2.064 -1.901 1.00 0.34 H new ATOM 0 HZ2 TRP A 48 -4.825 -1.181 -4.233 1.00 0.51 H new ATOM 0 HZ3 TRP A 48 -0.646 -0.330 -3.659 1.00 0.38 H new ATOM 0 HH2 TRP A 48 -2.777 0.090 -4.859 1.00 0.44 H new ATOM 904 N PHE A 49 1.016 -4.141 -1.541 1.00 0.35 N ATOM 905 CA PHE A 49 2.041 -3.558 -2.395 1.00 0.40 C ATOM 906 C PHE A 49 2.731 -4.623 -3.233 1.00 0.42 C ATOM 907 O PHE A 49 2.961 -4.391 -4.414 1.00 0.45 O ATOM 908 CB PHE A 49 3.086 -2.782 -1.584 1.00 0.45 C ATOM 909 CG PHE A 49 2.808 -1.297 -1.508 1.00 0.47 C ATOM 910 CD1 PHE A 49 3.035 -0.484 -2.631 1.00 2.08 C ATOM 911 CD2 PHE A 49 2.343 -0.723 -0.316 1.00 1.80 C ATOM 912 CE1 PHE A 49 2.741 0.890 -2.575 1.00 2.11 C ATOM 913 CE2 PHE A 49 2.041 0.650 -0.262 1.00 1.82 C ATOM 914 CZ PHE A 49 2.207 1.451 -1.404 1.00 0.63 C ATOM 0 H PHE A 49 1.160 -3.957 -0.548 1.00 0.35 H new ATOM 0 HA PHE A 49 1.534 -2.858 -3.059 1.00 0.40 H new ATOM 0 HB2 PHE A 49 3.126 -3.189 -0.573 1.00 0.45 H new ATOM 0 HB3 PHE A 49 4.069 -2.938 -2.029 1.00 0.45 H new ATOM 0 HD1 PHE A 49 3.435 -0.914 -3.537 1.00 2.08 H new ATOM 0 HD2 PHE A 49 2.216 -1.337 0.563 1.00 1.80 H new ATOM 0 HE1 PHE A 49 2.927 1.516 -3.436 1.00 2.11 H new ATOM 0 HE2 PHE A 49 1.682 1.088 0.657 1.00 1.82 H new ATOM 0 HZ PHE A 49 1.925 2.493 -1.381 1.00 0.63 H new ATOM 924 N GLN A 50 3.095 -5.763 -2.640 1.00 0.43 N ATOM 925 CA GLN A 50 3.726 -6.860 -3.363 1.00 0.49 C ATOM 926 C GLN A 50 2.854 -7.230 -4.547 1.00 0.47 C ATOM 927 O GLN A 50 3.335 -7.296 -5.671 1.00 0.51 O ATOM 928 CB GLN A 50 3.933 -8.067 -2.436 1.00 0.55 C ATOM 929 CG GLN A 50 5.417 -8.324 -2.144 1.00 0.68 C ATOM 930 CD GLN A 50 5.595 -9.147 -0.872 1.00 0.95 C ATOM 931 OE1 GLN A 50 6.169 -10.229 -0.885 1.00 1.74 O ATOM 932 NE2 GLN A 50 5.105 -8.628 0.250 1.00 2.04 N ATOM 0 H GLN A 50 2.959 -5.947 -1.646 1.00 0.43 H new ATOM 0 HA GLN A 50 4.707 -6.549 -3.721 1.00 0.49 H new ATOM 0 HB2 GLN A 50 3.404 -7.898 -1.498 1.00 0.55 H new ATOM 0 HB3 GLN A 50 3.495 -8.954 -2.894 1.00 0.55 H new ATOM 0 HG2 GLN A 50 5.870 -8.848 -2.986 1.00 0.68 H new ATOM 0 HG3 GLN A 50 5.940 -7.373 -2.041 1.00 0.68 H new ATOM 0 HE21 GLN A 50 4.632 -7.725 0.230 1.00 2.04 H new ATOM 0 HE22 GLN A 50 5.202 -9.133 1.131 1.00 2.04 H new ATOM 941 N ASN A 51 1.566 -7.436 -4.287 1.00 0.45 N ATOM 942 CA ASN A 51 0.607 -7.806 -5.311 1.00 0.50 C ATOM 943 C ASN A 51 0.553 -6.737 -6.403 1.00 0.52 C ATOM 944 O ASN A 51 0.649 -7.023 -7.597 1.00 0.57 O ATOM 945 CB ASN A 51 -0.773 -8.015 -4.669 1.00 0.55 C ATOM 946 CG ASN A 51 -1.463 -9.236 -5.259 1.00 0.64 C ATOM 947 OD1 ASN A 51 -1.448 -9.441 -6.468 1.00 0.93 O ATOM 948 ND2 ASN A 51 -2.031 -10.060 -4.380 1.00 0.80 N ATOM 0 H ASN A 51 1.161 -7.349 -3.355 1.00 0.45 H new ATOM 0 HA ASN A 51 0.918 -8.740 -5.779 1.00 0.50 H new ATOM 0 HB2 ASN A 51 -0.663 -8.139 -3.592 1.00 0.55 H new ATOM 0 HB3 ASN A 51 -1.390 -7.131 -4.827 1.00 0.55 H new ATOM 0 HD21 ASN A 51 -2.485 -10.915 -4.702 1.00 0.80 H new ATOM 0 HD22 ASN A 51 -2.012 -9.836 -3.385 1.00 0.80 H new ATOM 955 N ARG A 52 0.352 -5.488 -5.980 1.00 0.49 N ATOM 956 CA ARG A 52 0.192 -4.372 -6.894 1.00 0.45 C ATOM 957 C ARG A 52 1.438 -4.252 -7.779 1.00 0.46 C ATOM 958 O ARG A 52 1.332 -4.195 -8.999 1.00 0.47 O ATOM 959 CB ARG A 52 -0.107 -3.094 -6.092 1.00 0.52 C ATOM 960 CG ARG A 52 -0.825 -2.002 -6.908 1.00 0.69 C ATOM 961 CD ARG A 52 -2.212 -2.410 -7.424 1.00 1.20 C ATOM 962 NE ARG A 52 -2.987 -3.106 -6.383 1.00 2.73 N ATOM 963 CZ ARG A 52 -3.935 -4.028 -6.607 1.00 4.08 C ATOM 964 NH1 ARG A 52 -4.406 -4.209 -7.845 1.00 4.14 N ATOM 965 NH2 ARG A 52 -4.398 -4.768 -5.593 1.00 5.95 N ATOM 0 H ARG A 52 0.297 -5.229 -4.995 1.00 0.49 H new ATOM 0 HA ARG A 52 -0.655 -4.535 -7.561 1.00 0.45 H new ATOM 0 HB2 ARG A 52 -0.721 -3.353 -5.229 1.00 0.52 H new ATOM 0 HB3 ARG A 52 0.829 -2.690 -5.707 1.00 0.52 H new ATOM 0 HG2 ARG A 52 -0.928 -1.111 -6.289 1.00 0.69 H new ATOM 0 HG3 ARG A 52 -0.199 -1.729 -7.758 1.00 0.69 H new ATOM 0 HD2 ARG A 52 -2.755 -1.524 -7.753 1.00 1.20 H new ATOM 0 HD3 ARG A 52 -2.103 -3.058 -8.293 1.00 1.20 H new ATOM 0 HE ARG A 52 -2.786 -2.867 -5.412 1.00 2.73 H new ATOM 0 HH11 ARG A 52 -4.044 -3.647 -8.615 1.00 4.14 H new ATOM 0 HH12 ARG A 52 -5.127 -4.909 -8.019 1.00 4.14 H new ATOM 0 HH21 ARG A 52 -4.030 -4.630 -4.652 1.00 5.95 H new ATOM 0 HH22 ARG A 52 -5.119 -5.470 -5.761 1.00 5.95 H new ATOM 979 N ARG A 53 2.622 -4.230 -7.155 1.00 0.53 N ATOM 980 CA ARG A 53 3.911 -4.185 -7.834 1.00 0.50 C ATOM 981 C ARG A 53 4.115 -5.408 -8.721 1.00 0.53 C ATOM 982 O ARG A 53 4.684 -5.267 -9.795 1.00 0.59 O ATOM 983 CB ARG A 53 5.094 -4.067 -6.853 1.00 0.77 C ATOM 984 CG ARG A 53 5.359 -2.626 -6.384 1.00 1.45 C ATOM 985 CD ARG A 53 6.862 -2.328 -6.283 1.00 1.47 C ATOM 986 NE ARG A 53 7.540 -3.168 -5.280 1.00 1.78 N ATOM 987 CZ ARG A 53 8.875 -3.290 -5.161 1.00 2.34 C ATOM 988 NH1 ARG A 53 9.677 -2.677 -6.038 1.00 2.65 N ATOM 989 NH2 ARG A 53 9.407 -4.022 -4.179 1.00 3.62 N ATOM 0 H ARG A 53 2.706 -4.244 -6.139 1.00 0.53 H new ATOM 0 HA ARG A 53 3.891 -3.287 -8.452 1.00 0.50 H new ATOM 0 HB2 ARG A 53 4.899 -4.694 -5.983 1.00 0.77 H new ATOM 0 HB3 ARG A 53 5.993 -4.456 -7.331 1.00 0.77 H new ATOM 0 HG2 ARG A 53 4.895 -1.926 -7.079 1.00 1.45 H new ATOM 0 HG3 ARG A 53 4.891 -2.468 -5.413 1.00 1.45 H new ATOM 0 HD2 ARG A 53 7.326 -2.485 -7.257 1.00 1.47 H new ATOM 0 HD3 ARG A 53 7.004 -1.278 -6.028 1.00 1.47 H new ATOM 0 HE ARG A 53 6.956 -3.694 -4.630 1.00 1.78 H new ATOM 0 HH11 ARG A 53 9.276 -2.120 -6.793 1.00 2.65 H new ATOM 0 HH12 ARG A 53 10.689 -2.766 -5.952 1.00 2.65 H new ATOM 0 HH21 ARG A 53 8.800 -4.496 -3.510 1.00 3.62 H new ATOM 0 HH22 ARG A 53 10.420 -4.108 -4.098 1.00 3.62 H new ATOM 1003 N MET A 54 3.707 -6.597 -8.281 1.00 0.57 N ATOM 1004 CA MET A 54 3.778 -7.809 -9.079 1.00 0.60 C ATOM 1005 C MET A 54 3.008 -7.593 -10.379 1.00 0.57 C ATOM 1006 O MET A 54 3.578 -7.763 -11.453 1.00 0.64 O ATOM 1007 CB MET A 54 3.300 -9.006 -8.244 1.00 0.69 C ATOM 1008 CG MET A 54 2.976 -10.281 -9.034 1.00 0.87 C ATOM 1009 SD MET A 54 3.385 -11.799 -8.131 1.00 1.32 S ATOM 1010 CE MET A 54 2.146 -12.938 -8.781 1.00 2.57 C ATOM 0 H MET A 54 3.315 -6.742 -7.351 1.00 0.57 H new ATOM 0 HA MET A 54 4.804 -8.042 -9.365 1.00 0.60 H new ATOM 0 HB2 MET A 54 4.068 -9.242 -7.508 1.00 0.69 H new ATOM 0 HB3 MET A 54 2.410 -8.707 -7.691 1.00 0.69 H new ATOM 0 HG2 MET A 54 1.915 -10.288 -9.282 1.00 0.87 H new ATOM 0 HG3 MET A 54 3.524 -10.267 -9.976 1.00 0.87 H new ATOM 0 HE1 MET A 54 2.272 -13.916 -8.317 1.00 2.57 H new ATOM 0 HE2 MET A 54 1.149 -12.557 -8.559 1.00 2.57 H new ATOM 0 HE3 MET A 54 2.267 -13.030 -9.860 1.00 2.57 H new ATOM 1020 N LYS A 55 1.745 -7.161 -10.301 1.00 0.57 N ATOM 1021 CA LYS A 55 0.992 -6.776 -11.491 1.00 0.63 C ATOM 1022 C LYS A 55 1.711 -5.690 -12.280 1.00 0.62 C ATOM 1023 O LYS A 55 1.895 -5.848 -13.479 1.00 0.72 O ATOM 1024 CB LYS A 55 -0.447 -6.398 -11.107 1.00 0.73 C ATOM 1025 CG LYS A 55 -1.280 -5.921 -12.311 1.00 1.22 C ATOM 1026 CD LYS A 55 -2.584 -6.701 -12.507 1.00 1.77 C ATOM 1027 CE LYS A 55 -3.580 -6.595 -11.347 1.00 2.51 C ATOM 1028 NZ LYS A 55 -4.693 -7.555 -11.530 1.00 3.04 N ATOM 0 H LYS A 55 1.227 -7.071 -9.427 1.00 0.57 H new ATOM 0 HA LYS A 55 0.929 -7.631 -12.164 1.00 0.63 H new ATOM 0 HB2 LYS A 55 -0.935 -7.260 -10.652 1.00 0.73 H new ATOM 0 HB3 LYS A 55 -0.422 -5.611 -10.353 1.00 0.73 H new ATOM 0 HG2 LYS A 55 -1.515 -4.864 -12.183 1.00 1.22 H new ATOM 0 HG3 LYS A 55 -0.677 -6.006 -13.215 1.00 1.22 H new ATOM 0 HD2 LYS A 55 -3.069 -6.347 -13.417 1.00 1.77 H new ATOM 0 HD3 LYS A 55 -2.342 -7.752 -12.664 1.00 1.77 H new ATOM 0 HE2 LYS A 55 -3.071 -6.794 -10.404 1.00 2.51 H new ATOM 0 HE3 LYS A 55 -3.973 -5.580 -11.289 1.00 2.51 H new ATOM 0 HZ1 LYS A 55 -5.359 -7.470 -10.736 1.00 3.04 H new ATOM 0 HZ2 LYS A 55 -5.188 -7.347 -12.420 1.00 3.04 H new ATOM 0 HZ3 LYS A 55 -4.315 -8.523 -11.563 1.00 3.04 H new ATOM 1042 N TRP A 56 2.116 -4.598 -11.648 1.00 0.57 N ATOM 1043 CA TRP A 56 2.924 -3.579 -12.294 1.00 0.63 C ATOM 1044 C TRP A 56 4.101 -4.145 -13.120 1.00 0.69 C ATOM 1045 O TRP A 56 4.149 -3.950 -14.331 1.00 0.84 O ATOM 1046 CB TRP A 56 3.337 -2.535 -11.257 1.00 0.63 C ATOM 1047 CG TRP A 56 3.310 -1.114 -11.722 1.00 0.78 C ATOM 1048 CD1 TRP A 56 2.215 -0.369 -11.985 1.00 0.92 C ATOM 1049 CD2 TRP A 56 4.450 -0.293 -12.128 1.00 0.89 C ATOM 1050 NE1 TRP A 56 2.598 0.879 -12.429 1.00 1.08 N ATOM 1051 CE2 TRP A 56 3.969 0.992 -12.514 1.00 1.05 C ATOM 1052 CE3 TRP A 56 5.840 -0.518 -12.250 1.00 0.94 C ATOM 1053 CZ2 TRP A 56 4.828 2.023 -12.921 1.00 1.20 C ATOM 1054 CZ3 TRP A 56 6.712 0.510 -12.659 1.00 1.11 C ATOM 1055 CH2 TRP A 56 6.212 1.788 -12.963 1.00 1.22 C ATOM 0 H TRP A 56 1.893 -4.395 -10.674 1.00 0.57 H new ATOM 0 HA TRP A 56 2.314 -3.085 -13.050 1.00 0.63 H new ATOM 0 HB2 TRP A 56 2.679 -2.628 -10.393 1.00 0.63 H new ATOM 0 HB3 TRP A 56 4.346 -2.767 -10.916 1.00 0.63 H new ATOM 0 HD1 TRP A 56 1.194 -0.700 -11.866 1.00 0.92 H new ATOM 0 HE1 TRP A 56 1.946 1.627 -12.666 1.00 1.08 H new ATOM 0 HE3 TRP A 56 6.241 -1.495 -12.026 1.00 0.94 H new ATOM 0 HZ2 TRP A 56 4.430 2.987 -13.199 1.00 1.20 H new ATOM 0 HZ3 TRP A 56 7.771 0.315 -12.739 1.00 1.11 H new ATOM 0 HH2 TRP A 56 6.890 2.586 -13.228 1.00 1.22 H new