USER MOD reduce.3.24.130724 H: found=0, std=0, add=453, rem=0, adj=10 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 Set 1.1: A 41 THR OG1 : rot 161:sc= -0.414 USER MOD Set 1.2: A 44 GLN :FLIP amide:sc= -0.681 F(o=-2.6,f=-1.1) 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= -1.48 K(o=-1.5,f=-4.9!) USER MOD Single : A 13 THR OG1 : rot -152:sc= 0.648 USER MOD Single : A 18 LYS NZ :NH3+ -174:sc= 0.442 (180deg=0.393) USER MOD Single : A 21 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 23 ASN : amide:sc= 0.415 K(o=0.42,f=-3.5!) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0.148 USER MOD Single : A 36 HIS : no HD1:sc= -0.141 X(o=-0.14,f=0) USER MOD Single : A 39 SER OG : rot 42:sc= 0.89 USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 51 ASN : amide:sc= 0 K(o=0,f=-0.53) USER MOD Single : A 54 MET CE :methyl -166:sc=-0.00215 (180deg=-0.173) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 171 N THR A 9 -10.387 -2.123 2.527 1.00 0.88 N ATOM 172 CA THR A 9 -11.634 -1.437 2.219 1.00 0.79 C ATOM 173 C THR A 9 -11.403 -0.702 0.901 1.00 0.67 C ATOM 174 O THR A 9 -10.259 -0.414 0.550 1.00 0.63 O ATOM 175 CB THR A 9 -12.066 -0.562 3.417 1.00 0.79 C ATOM 176 OG1 THR A 9 -13.086 -1.212 4.146 1.00 2.42 O ATOM 177 CG2 THR A 9 -12.602 0.818 3.057 1.00 2.14 C ATOM 0 HA THR A 9 -12.481 -2.108 2.075 1.00 0.79 H new ATOM 0 HB THR A 9 -11.149 -0.423 3.989 1.00 0.79 H new ATOM 0 HG1 THR A 9 -13.353 -0.652 4.905 1.00 2.42 H new ATOM 0 HG21 THR A 9 -12.877 1.351 3.968 1.00 2.14 H new ATOM 0 HG22 THR A 9 -11.833 1.380 2.526 1.00 2.14 H new ATOM 0 HG23 THR A 9 -13.480 0.712 2.420 1.00 2.14 H new ATOM 185 N ARG A 10 -12.478 -0.443 0.150 1.00 0.72 N ATOM 186 CA ARG A 10 -12.391 0.150 -1.177 1.00 0.71 C ATOM 187 C ARG A 10 -11.579 1.446 -1.116 1.00 0.57 C ATOM 188 O ARG A 10 -10.592 1.602 -1.828 1.00 0.53 O ATOM 189 CB ARG A 10 -13.804 0.394 -1.734 1.00 0.84 C ATOM 190 CG ARG A 10 -13.868 0.085 -3.234 1.00 1.40 C ATOM 191 CD ARG A 10 -15.150 0.666 -3.845 1.00 1.73 C ATOM 192 NE ARG A 10 -15.011 2.108 -4.118 1.00 2.16 N ATOM 193 CZ ARG A 10 -14.431 2.634 -5.211 1.00 3.00 C ATOM 194 NH1 ARG A 10 -13.924 1.830 -6.152 1.00 3.65 N ATOM 195 NH2 ARG A 10 -14.351 3.962 -5.354 1.00 3.82 N ATOM 0 H ARG A 10 -13.432 -0.641 0.451 1.00 0.72 H new ATOM 0 HA ARG A 10 -11.878 -0.535 -1.852 1.00 0.71 H new ATOM 0 HB2 ARG A 10 -14.521 -0.230 -1.200 1.00 0.84 H new ATOM 0 HB3 ARG A 10 -14.092 1.431 -1.561 1.00 0.84 H new ATOM 0 HG2 ARG A 10 -12.996 0.504 -3.736 1.00 1.40 H new ATOM 0 HG3 ARG A 10 -13.839 -0.993 -3.391 1.00 1.40 H new ATOM 0 HD2 ARG A 10 -15.384 0.140 -4.770 1.00 1.73 H new ATOM 0 HD3 ARG A 10 -15.986 0.502 -3.165 1.00 1.73 H new ATOM 0 HE ARG A 10 -15.383 2.757 -3.424 1.00 2.16 H new ATOM 0 HH11 ARG A 10 -13.977 0.818 -6.041 1.00 3.65 H new ATOM 0 HH12 ARG A 10 -13.484 2.229 -6.981 1.00 3.65 H new ATOM 0 HH21 ARG A 10 -14.730 4.576 -4.633 1.00 3.82 H new ATOM 0 HH22 ARG A 10 -13.911 4.360 -6.184 1.00 3.82 H new ATOM 209 N TYR A 11 -11.987 2.351 -0.222 1.00 0.57 N ATOM 210 CA TYR A 11 -11.321 3.620 0.042 1.00 0.56 C ATOM 211 C TYR A 11 -9.834 3.400 0.322 1.00 0.47 C ATOM 212 O TYR A 11 -8.978 4.051 -0.260 1.00 0.43 O ATOM 213 CB TYR A 11 -12.023 4.294 1.228 1.00 0.64 C ATOM 214 CG TYR A 11 -11.414 5.605 1.682 1.00 0.72 C ATOM 215 CD1 TYR A 11 -10.413 5.617 2.672 1.00 1.43 C ATOM 216 CD2 TYR A 11 -11.922 6.822 1.188 1.00 1.96 C ATOM 217 CE1 TYR A 11 -9.938 6.838 3.178 1.00 1.39 C ATOM 218 CE2 TYR A 11 -11.441 8.042 1.692 1.00 2.09 C ATOM 219 CZ TYR A 11 -10.446 8.050 2.684 1.00 0.98 C ATOM 220 OH TYR A 11 -10.049 9.227 3.245 1.00 1.25 O ATOM 0 H TYR A 11 -12.817 2.212 0.354 1.00 0.57 H new ATOM 0 HA TYR A 11 -11.386 4.269 -0.832 1.00 0.56 H new ATOM 0 HB2 TYR A 11 -13.065 4.470 0.960 1.00 0.64 H new ATOM 0 HB3 TYR A 11 -12.023 3.602 2.070 1.00 0.64 H new ATOM 0 HD1 TYR A 11 -10.010 4.686 3.043 1.00 1.43 H new ATOM 0 HD2 TYR A 11 -12.682 6.817 0.421 1.00 1.96 H new ATOM 0 HE1 TYR A 11 -9.181 6.845 3.948 1.00 1.39 H new ATOM 0 HE2 TYR A 11 -11.836 8.974 1.317 1.00 2.09 H new ATOM 0 HH TYR A 11 -10.491 9.973 2.788 1.00 1.25 H new ATOM 230 N GLN A 12 -9.529 2.458 1.212 1.00 0.46 N ATOM 231 CA GLN A 12 -8.180 2.156 1.646 1.00 0.43 C ATOM 232 C GLN A 12 -7.326 1.721 0.449 1.00 0.36 C ATOM 233 O GLN A 12 -6.238 2.245 0.220 1.00 0.34 O ATOM 234 CB GLN A 12 -8.306 1.099 2.746 1.00 0.55 C ATOM 235 CG GLN A 12 -6.966 0.602 3.266 1.00 0.80 C ATOM 236 CD GLN A 12 -7.027 0.353 4.767 1.00 1.63 C ATOM 237 OE1 GLN A 12 -6.221 0.887 5.517 1.00 2.93 O ATOM 238 NE2 GLN A 12 -7.980 -0.460 5.214 1.00 1.69 N ATOM 0 H GLN A 12 -10.235 1.873 1.658 1.00 0.46 H new ATOM 0 HA GLN A 12 -7.663 3.024 2.056 1.00 0.43 H new ATOM 0 HB2 GLN A 12 -8.877 1.516 3.576 1.00 0.55 H new ATOM 0 HB3 GLN A 12 -8.874 0.252 2.362 1.00 0.55 H new ATOM 0 HG2 GLN A 12 -6.690 -0.318 2.751 1.00 0.80 H new ATOM 0 HG3 GLN A 12 -6.191 1.336 3.046 1.00 0.80 H new ATOM 0 HE21 GLN A 12 -8.635 -0.887 4.559 1.00 1.69 H new ATOM 0 HE22 GLN A 12 -8.056 -0.656 6.212 1.00 1.69 H new ATOM 247 N THR A 13 -7.846 0.784 -0.344 1.00 0.43 N ATOM 248 CA THR A 13 -7.239 0.397 -1.609 1.00 0.44 C ATOM 249 C THR A 13 -7.072 1.608 -2.537 1.00 0.38 C ATOM 250 O THR A 13 -5.999 1.768 -3.107 1.00 0.37 O ATOM 251 CB THR A 13 -8.037 -0.775 -2.211 1.00 0.60 C ATOM 252 OG1 THR A 13 -7.550 -1.974 -1.634 1.00 1.28 O ATOM 253 CG2 THR A 13 -7.959 -0.893 -3.734 1.00 0.65 C ATOM 0 H THR A 13 -8.701 0.274 -0.123 1.00 0.43 H new ATOM 0 HA THR A 13 -6.223 0.035 -1.454 1.00 0.44 H new ATOM 0 HB THR A 13 -9.087 -0.588 -1.984 1.00 0.60 H new ATOM 0 HG1 THR A 13 -7.681 -2.716 -2.261 1.00 1.28 H new ATOM 0 HG21 THR A 13 -8.552 -1.746 -4.064 1.00 0.65 H new ATOM 0 HG22 THR A 13 -8.349 0.017 -4.190 1.00 0.65 H new ATOM 0 HG23 THR A 13 -6.921 -1.034 -4.035 1.00 0.65 H new ATOM 261 N LEU A 14 -8.077 2.479 -2.682 1.00 0.41 N ATOM 262 CA LEU A 14 -7.952 3.700 -3.481 1.00 0.46 C ATOM 263 C LEU A 14 -6.772 4.551 -3.015 1.00 0.39 C ATOM 264 O LEU A 14 -5.954 4.991 -3.823 1.00 0.39 O ATOM 265 CB LEU A 14 -9.238 4.539 -3.424 1.00 0.58 C ATOM 266 CG LEU A 14 -10.095 4.383 -4.684 1.00 0.75 C ATOM 267 CD1 LEU A 14 -10.989 3.148 -4.577 1.00 0.90 C ATOM 268 CD2 LEU A 14 -10.941 5.644 -4.870 1.00 0.88 C ATOM 0 H LEU A 14 -8.994 2.357 -2.251 1.00 0.41 H new ATOM 0 HA LEU A 14 -7.778 3.388 -4.511 1.00 0.46 H new ATOM 0 HB2 LEU A 14 -9.822 4.244 -2.552 1.00 0.58 H new ATOM 0 HB3 LEU A 14 -8.978 5.589 -3.293 1.00 0.58 H new ATOM 0 HG LEU A 14 -9.446 4.250 -5.549 1.00 0.75 H new ATOM 0 HD11 LEU A 14 -11.590 3.054 -5.482 1.00 0.90 H new ATOM 0 HD12 LEU A 14 -10.369 2.259 -4.460 1.00 0.90 H new ATOM 0 HD13 LEU A 14 -11.646 3.248 -3.713 1.00 0.90 H new ATOM 0 HD21 LEU A 14 -11.555 5.542 -5.765 1.00 0.88 H new ATOM 0 HD22 LEU A 14 -11.586 5.781 -4.002 1.00 0.88 H new ATOM 0 HD23 LEU A 14 -10.286 6.509 -4.976 1.00 0.88 H new ATOM 280 N GLU A 15 -6.696 4.820 -1.714 1.00 0.39 N ATOM 281 CA GLU A 15 -5.624 5.604 -1.133 1.00 0.40 C ATOM 282 C GLU A 15 -4.285 4.933 -1.432 1.00 0.35 C ATOM 283 O GLU A 15 -3.327 5.609 -1.799 1.00 0.41 O ATOM 284 CB GLU A 15 -5.865 5.755 0.367 1.00 0.50 C ATOM 285 CG GLU A 15 -7.179 6.516 0.624 1.00 0.74 C ATOM 286 CD GLU A 15 -6.977 8.021 0.545 1.00 1.45 C ATOM 287 OE1 GLU A 15 -7.038 8.548 -0.593 1.00 3.10 O ATOM 288 OE2 GLU A 15 -6.740 8.622 1.610 1.00 2.09 O ATOM 0 H GLU A 15 -7.384 4.495 -1.034 1.00 0.39 H new ATOM 0 HA GLU A 15 -5.601 6.602 -1.570 1.00 0.40 H new ATOM 0 HB2 GLU A 15 -5.909 4.772 0.836 1.00 0.50 H new ATOM 0 HB3 GLU A 15 -5.032 6.289 0.824 1.00 0.50 H new ATOM 0 HG2 GLU A 15 -7.927 6.210 -0.107 1.00 0.74 H new ATOM 0 HG3 GLU A 15 -7.567 6.251 1.607 1.00 0.74 H new ATOM 295 N LEU A 16 -4.221 3.604 -1.308 1.00 0.32 N ATOM 296 CA LEU A 16 -2.973 2.894 -1.493 1.00 0.38 C ATOM 297 C LEU A 16 -2.587 2.967 -2.969 1.00 0.36 C ATOM 298 O LEU A 16 -1.424 3.197 -3.288 1.00 0.45 O ATOM 299 CB LEU A 16 -3.105 1.454 -0.983 1.00 0.44 C ATOM 300 CG LEU A 16 -2.746 1.253 0.499 1.00 0.53 C ATOM 301 CD1 LEU A 16 -3.233 -0.133 0.937 1.00 0.57 C ATOM 302 CD2 LEU A 16 -1.260 1.390 0.815 1.00 0.59 C ATOM 0 H LEU A 16 -5.019 3.010 -1.082 1.00 0.32 H new ATOM 0 HA LEU A 16 -2.174 3.355 -0.912 1.00 0.38 H new ATOM 0 HB2 LEU A 16 -4.131 1.121 -1.141 1.00 0.44 H new ATOM 0 HB3 LEU A 16 -2.465 0.811 -1.587 1.00 0.44 H new ATOM 0 HG LEU A 16 -3.241 2.053 1.050 1.00 0.53 H new ATOM 0 HD11 LEU A 16 -2.986 -0.291 1.987 1.00 0.57 H new ATOM 0 HD12 LEU A 16 -4.313 -0.198 0.805 1.00 0.57 H new ATOM 0 HD13 LEU A 16 -2.747 -0.898 0.331 1.00 0.57 H new ATOM 0 HD21 LEU A 16 -1.099 1.233 1.882 1.00 0.59 H new ATOM 0 HD22 LEU A 16 -0.698 0.647 0.250 1.00 0.59 H new ATOM 0 HD23 LEU A 16 -0.920 2.388 0.540 1.00 0.59 H new ATOM 314 N GLU A 17 -3.565 2.833 -3.872 1.00 0.32 N ATOM 315 CA GLU A 17 -3.362 3.063 -5.291 1.00 0.33 C ATOM 316 C GLU A 17 -2.834 4.477 -5.515 1.00 0.33 C ATOM 317 O GLU A 17 -1.866 4.645 -6.243 1.00 0.39 O ATOM 318 CB GLU A 17 -4.623 2.758 -6.122 1.00 0.40 C ATOM 319 CG GLU A 17 -4.444 1.470 -6.947 1.00 0.66 C ATOM 320 CD GLU A 17 -5.498 1.303 -8.038 1.00 1.35 C ATOM 321 OE1 GLU A 17 -6.600 1.859 -7.865 1.00 2.07 O ATOM 322 OE2 GLU A 17 -5.176 0.592 -9.020 1.00 2.59 O ATOM 0 H GLU A 17 -4.518 2.561 -3.630 1.00 0.32 H new ATOM 0 HA GLU A 17 -2.609 2.361 -5.649 1.00 0.33 H new ATOM 0 HB2 GLU A 17 -5.482 2.653 -5.460 1.00 0.40 H new ATOM 0 HB3 GLU A 17 -4.834 3.594 -6.788 1.00 0.40 H new ATOM 0 HG2 GLU A 17 -3.455 1.474 -7.404 1.00 0.66 H new ATOM 0 HG3 GLU A 17 -4.483 0.610 -6.279 1.00 0.66 H new ATOM 329 N LYS A 18 -3.414 5.495 -4.884 1.00 0.36 N ATOM 330 CA LYS A 18 -2.915 6.857 -5.014 1.00 0.42 C ATOM 331 C LYS A 18 -1.453 6.960 -4.545 1.00 0.40 C ATOM 332 O LYS A 18 -0.610 7.441 -5.303 1.00 0.44 O ATOM 333 CB LYS A 18 -3.889 7.833 -4.338 1.00 0.55 C ATOM 334 CG LYS A 18 -3.429 9.293 -4.419 1.00 0.79 C ATOM 335 CD LYS A 18 -4.602 10.288 -4.382 1.00 1.62 C ATOM 336 CE LYS A 18 -5.454 10.254 -3.095 1.00 2.48 C ATOM 337 NZ LYS A 18 -6.454 9.166 -3.048 1.00 3.80 N ATOM 0 H LYS A 18 -4.229 5.400 -4.278 1.00 0.36 H new ATOM 0 HA LYS A 18 -2.881 7.150 -6.063 1.00 0.42 H new ATOM 0 HB2 LYS A 18 -4.869 7.741 -4.805 1.00 0.55 H new ATOM 0 HB3 LYS A 18 -4.007 7.553 -3.291 1.00 0.55 H new ATOM 0 HG2 LYS A 18 -2.753 9.503 -3.590 1.00 0.79 H new ATOM 0 HG3 LYS A 18 -2.862 9.440 -5.338 1.00 0.79 H new ATOM 0 HD2 LYS A 18 -4.207 11.296 -4.510 1.00 1.62 H new ATOM 0 HD3 LYS A 18 -5.252 10.090 -5.234 1.00 1.62 H new ATOM 0 HE2 LYS A 18 -4.789 10.156 -2.237 1.00 2.48 H new ATOM 0 HE3 LYS A 18 -5.970 11.209 -2.991 1.00 2.48 H new ATOM 0 HZ1 LYS A 18 -7.048 9.277 -2.202 1.00 3.80 H new ATOM 0 HZ2 LYS A 18 -7.052 9.207 -3.898 1.00 3.80 H new ATOM 0 HZ3 LYS A 18 -5.967 8.248 -3.011 1.00 3.80 H new ATOM 351 N GLU A 19 -1.122 6.482 -3.340 1.00 0.40 N ATOM 352 CA GLU A 19 0.262 6.494 -2.865 1.00 0.45 C ATOM 353 C GLU A 19 1.189 5.706 -3.805 1.00 0.46 C ATOM 354 O GLU A 19 2.314 6.126 -4.046 1.00 0.54 O ATOM 355 CB GLU A 19 0.387 6.038 -1.395 1.00 0.61 C ATOM 356 CG GLU A 19 0.768 7.218 -0.472 1.00 1.80 C ATOM 357 CD GLU A 19 1.221 6.796 0.928 1.00 2.06 C ATOM 358 OE1 GLU A 19 1.731 5.664 1.052 1.00 2.71 O ATOM 359 OE2 GLU A 19 1.104 7.636 1.851 1.00 3.10 O ATOM 0 H GLU A 19 -1.791 6.085 -2.681 1.00 0.40 H new ATOM 0 HA GLU A 19 0.595 7.532 -2.885 1.00 0.45 H new ATOM 0 HB2 GLU A 19 -0.557 5.605 -1.065 1.00 0.61 H new ATOM 0 HB3 GLU A 19 1.141 5.255 -1.318 1.00 0.61 H new ATOM 0 HG2 GLU A 19 1.567 7.791 -0.943 1.00 1.80 H new ATOM 0 HG3 GLU A 19 -0.090 7.884 -0.379 1.00 1.80 H new ATOM 366 N PHE A 20 0.719 4.591 -4.365 1.00 0.45 N ATOM 367 CA PHE A 20 1.426 3.750 -5.331 1.00 0.46 C ATOM 368 C PHE A 20 1.598 4.461 -6.687 1.00 0.52 C ATOM 369 O PHE A 20 2.629 4.299 -7.342 1.00 0.67 O ATOM 370 CB PHE A 20 0.607 2.454 -5.448 1.00 0.45 C ATOM 371 CG PHE A 20 1.126 1.406 -6.401 1.00 0.56 C ATOM 372 CD1 PHE A 20 0.915 1.562 -7.783 1.00 2.18 C ATOM 373 CD2 PHE A 20 1.761 0.248 -5.909 1.00 1.89 C ATOM 374 CE1 PHE A 20 1.422 0.612 -8.678 1.00 2.26 C ATOM 375 CE2 PHE A 20 2.290 -0.691 -6.809 1.00 1.95 C ATOM 376 CZ PHE A 20 2.125 -0.500 -8.189 1.00 0.95 C ATOM 0 H PHE A 20 -0.211 4.232 -4.146 1.00 0.45 H new ATOM 0 HA PHE A 20 2.441 3.533 -4.999 1.00 0.46 H new ATOM 0 HB2 PHE A 20 0.536 2.006 -4.457 1.00 0.45 H new ATOM 0 HB3 PHE A 20 -0.406 2.718 -5.752 1.00 0.45 H new ATOM 0 HD1 PHE A 20 0.363 2.413 -8.153 1.00 2.18 H new ATOM 0 HD2 PHE A 20 1.840 0.084 -4.845 1.00 1.89 H new ATOM 0 HE1 PHE A 20 1.273 0.734 -9.741 1.00 2.26 H new ATOM 0 HE2 PHE A 20 2.821 -1.556 -6.441 1.00 1.95 H new ATOM 0 HZ PHE A 20 2.543 -1.215 -8.882 1.00 0.95 H new ATOM 386 N HIS A 21 0.596 5.217 -7.140 1.00 0.51 N ATOM 387 CA HIS A 21 0.658 6.011 -8.364 1.00 0.61 C ATOM 388 C HIS A 21 1.535 7.246 -8.152 1.00 0.73 C ATOM 389 O HIS A 21 2.122 7.746 -9.107 1.00 0.88 O ATOM 390 CB HIS A 21 -0.750 6.392 -8.848 1.00 0.66 C ATOM 391 CG HIS A 21 -1.333 5.396 -9.821 1.00 1.95 C ATOM 392 ND1 HIS A 21 -1.168 5.433 -11.188 1.00 2.66 N ATOM 393 CD2 HIS A 21 -2.084 4.287 -9.527 1.00 3.66 C ATOM 394 CE1 HIS A 21 -1.807 4.369 -11.703 1.00 4.16 C ATOM 395 NE2 HIS A 21 -2.372 3.636 -10.731 1.00 4.90 N ATOM 0 H HIS A 21 -0.298 5.294 -6.655 1.00 0.51 H new ATOM 0 HA HIS A 21 1.114 5.405 -9.147 1.00 0.61 H new ATOM 0 HB2 HIS A 21 -1.412 6.479 -7.987 1.00 0.66 H new ATOM 0 HB3 HIS A 21 -0.712 7.373 -9.321 1.00 0.66 H new ATOM 0 HD2 HIS A 21 -2.397 3.973 -8.542 1.00 3.66 H new ATOM 0 HE1 HIS A 21 -1.859 4.135 -12.756 1.00 4.16 H new ATOM 0 HE2 HIS A 21 -2.906 2.775 -10.847 1.00 4.90 H new ATOM 403 N PHE A 22 1.673 7.695 -6.902 1.00 0.70 N ATOM 404 CA PHE A 22 2.556 8.799 -6.563 1.00 0.78 C ATOM 405 C PHE A 22 3.998 8.305 -6.453 1.00 0.84 C ATOM 406 O PHE A 22 4.905 8.890 -7.041 1.00 1.05 O ATOM 407 CB PHE A 22 2.091 9.444 -5.250 1.00 0.78 C ATOM 408 CG PHE A 22 3.161 10.251 -4.543 1.00 0.88 C ATOM 409 CD1 PHE A 22 3.864 11.240 -5.260 1.00 2.13 C ATOM 410 CD2 PHE A 22 3.439 10.045 -3.181 1.00 1.23 C ATOM 411 CE1 PHE A 22 4.909 11.948 -4.646 1.00 2.21 C ATOM 412 CE2 PHE A 22 4.464 10.778 -2.558 1.00 1.29 C ATOM 413 CZ PHE A 22 5.215 11.713 -3.295 1.00 1.12 C ATOM 0 H PHE A 22 1.175 7.301 -6.104 1.00 0.70 H new ATOM 0 HA PHE A 22 2.518 9.551 -7.351 1.00 0.78 H new ATOM 0 HB2 PHE A 22 1.240 10.093 -5.458 1.00 0.78 H new ATOM 0 HB3 PHE A 22 1.738 8.661 -4.578 1.00 0.78 H new ATOM 0 HD1 PHE A 22 3.598 11.454 -6.285 1.00 2.13 H new ATOM 0 HD2 PHE A 22 2.867 9.325 -2.614 1.00 1.23 H new ATOM 0 HE1 PHE A 22 5.477 12.672 -5.211 1.00 2.21 H new ATOM 0 HE2 PHE A 22 4.676 10.623 -1.510 1.00 1.29 H new ATOM 0 HZ PHE A 22 6.025 12.249 -2.823 1.00 1.12 H new ATOM 423 N ASN A 23 4.205 7.243 -5.688 1.00 0.79 N ATOM 424 CA ASN A 23 5.503 6.806 -5.222 1.00 0.85 C ATOM 425 C ASN A 23 5.627 5.297 -5.414 1.00 0.85 C ATOM 426 O ASN A 23 4.627 4.583 -5.407 1.00 1.29 O ATOM 427 CB ASN A 23 5.625 7.190 -3.745 1.00 0.94 C ATOM 428 CG ASN A 23 6.609 6.269 -3.053 1.00 1.88 C ATOM 429 OD1 ASN A 23 7.809 6.317 -3.311 1.00 2.90 O ATOM 430 ND2 ASN A 23 6.096 5.326 -2.275 1.00 3.47 N ATOM 0 H ASN A 23 3.444 6.645 -5.366 1.00 0.79 H new ATOM 0 HA ASN A 23 6.306 7.281 -5.786 1.00 0.85 H new ATOM 0 HB2 ASN A 23 5.957 8.224 -3.655 1.00 0.94 H new ATOM 0 HB3 ASN A 23 4.650 7.125 -3.261 1.00 0.94 H new ATOM 0 HD21 ASN A 23 6.702 4.612 -1.871 1.00 3.47 H new ATOM 0 HD22 ASN A 23 5.095 5.314 -2.080 1.00 3.47 H new ATOM 437 N ARG A 24 6.861 4.806 -5.566 1.00 0.90 N ATOM 438 CA ARG A 24 7.121 3.395 -5.791 1.00 0.98 C ATOM 439 C ARG A 24 7.814 2.681 -4.616 1.00 0.84 C ATOM 440 O ARG A 24 7.844 1.446 -4.627 1.00 0.95 O ATOM 441 CB ARG A 24 7.906 3.207 -7.091 1.00 1.26 C ATOM 442 CG ARG A 24 7.269 3.857 -8.331 1.00 2.17 C ATOM 443 CD ARG A 24 5.812 3.490 -8.640 1.00 1.94 C ATOM 444 NE ARG A 24 5.605 2.037 -8.564 1.00 2.35 N ATOM 445 CZ ARG A 24 4.908 1.418 -7.602 1.00 4.16 C ATOM 446 NH1 ARG A 24 4.029 2.086 -6.855 1.00 5.23 N ATOM 447 NH2 ARG A 24 5.143 0.129 -7.352 1.00 5.55 N ATOM 0 H ARG A 24 7.702 5.382 -5.535 1.00 0.90 H new ATOM 0 HA ARG A 24 6.146 2.916 -5.876 1.00 0.98 H new ATOM 0 HB2 ARG A 24 8.907 3.618 -6.957 1.00 1.26 H new ATOM 0 HB3 ARG A 24 8.022 2.139 -7.277 1.00 1.26 H new ATOM 0 HG2 ARG A 24 7.328 4.939 -8.214 1.00 2.17 H new ATOM 0 HG3 ARG A 24 7.875 3.597 -9.199 1.00 2.17 H new ATOM 0 HD2 ARG A 24 5.150 3.992 -7.935 1.00 1.94 H new ATOM 0 HD3 ARG A 24 5.547 3.847 -9.635 1.00 1.94 H new ATOM 0 HE ARG A 24 6.021 1.460 -9.295 1.00 2.35 H new ATOM 0 HH11 ARG A 24 3.879 3.083 -7.012 1.00 5.23 H new ATOM 0 HH12 ARG A 24 3.506 1.600 -6.126 1.00 5.23 H new ATOM 0 HH21 ARG A 24 5.847 -0.375 -7.891 1.00 5.55 H new ATOM 0 HH22 ARG A 24 4.618 -0.353 -6.622 1.00 5.55 H new ATOM 461 N TYR A 25 8.386 3.394 -3.632 1.00 0.76 N ATOM 462 CA TYR A 25 9.130 2.784 -2.521 1.00 0.76 C ATOM 463 C TYR A 25 8.654 3.363 -1.192 1.00 0.71 C ATOM 464 O TYR A 25 8.439 4.564 -1.098 1.00 0.84 O ATOM 465 CB TYR A 25 10.639 3.019 -2.688 1.00 0.96 C ATOM 466 CG TYR A 25 11.366 1.921 -3.439 1.00 1.16 C ATOM 467 CD1 TYR A 25 11.839 0.791 -2.749 1.00 1.88 C ATOM 468 CD2 TYR A 25 11.594 2.042 -4.824 1.00 2.68 C ATOM 469 CE1 TYR A 25 12.490 -0.238 -3.450 1.00 1.94 C ATOM 470 CE2 TYR A 25 12.296 1.038 -5.513 1.00 2.84 C ATOM 471 CZ TYR A 25 12.762 -0.094 -4.821 1.00 1.58 C ATOM 472 OH TYR A 25 13.387 -1.102 -5.489 1.00 1.84 O ATOM 0 H TYR A 25 8.345 4.412 -3.586 1.00 0.76 H new ATOM 0 HA TYR A 25 8.944 1.710 -2.528 1.00 0.76 H new ATOM 0 HB2 TYR A 25 10.791 3.963 -3.212 1.00 0.96 H new ATOM 0 HB3 TYR A 25 11.089 3.126 -1.701 1.00 0.96 H new ATOM 0 HD1 TYR A 25 11.702 0.714 -1.680 1.00 1.88 H new ATOM 0 HD2 TYR A 25 11.229 2.907 -5.357 1.00 2.68 H new ATOM 0 HE1 TYR A 25 12.782 -1.141 -2.934 1.00 1.94 H new ATOM 0 HE2 TYR A 25 12.477 1.136 -6.573 1.00 2.84 H new ATOM 0 HH TYR A 25 13.502 -0.850 -6.429 1.00 1.84 H new ATOM 482 N LEU A 26 8.473 2.523 -0.169 1.00 0.65 N ATOM 483 CA LEU A 26 8.000 2.950 1.143 1.00 0.62 C ATOM 484 C LEU A 26 8.946 2.465 2.240 1.00 0.64 C ATOM 485 O LEU A 26 9.319 1.291 2.275 1.00 0.86 O ATOM 486 CB LEU A 26 6.584 2.419 1.407 1.00 0.70 C ATOM 487 CG LEU A 26 5.475 3.172 0.657 1.00 0.71 C ATOM 488 CD1 LEU A 26 4.125 2.621 1.125 1.00 0.81 C ATOM 489 CD2 LEU A 26 5.516 4.670 0.979 1.00 0.96 C ATOM 0 H LEU A 26 8.653 1.521 -0.232 1.00 0.65 H new ATOM 0 HA LEU A 26 7.976 4.040 1.154 1.00 0.62 H new ATOM 0 HB2 LEU A 26 6.546 1.366 1.127 1.00 0.70 H new ATOM 0 HB3 LEU A 26 6.383 2.472 2.477 1.00 0.70 H new ATOM 0 HG LEU A 26 5.617 3.036 -0.415 1.00 0.71 H new ATOM 0 HD11 LEU A 26 3.320 3.141 0.606 1.00 0.81 H new ATOM 0 HD12 LEU A 26 4.071 1.555 0.904 1.00 0.81 H new ATOM 0 HD13 LEU A 26 4.022 2.774 2.199 1.00 0.81 H new ATOM 0 HD21 LEU A 26 4.721 5.181 0.436 1.00 0.96 H new ATOM 0 HD22 LEU A 26 5.375 4.816 2.050 1.00 0.96 H new ATOM 0 HD23 LEU A 26 6.481 5.080 0.681 1.00 0.96 H new ATOM 501 N THR A 27 9.305 3.381 3.138 1.00 0.63 N ATOM 502 CA THR A 27 10.138 3.178 4.307 1.00 0.67 C ATOM 503 C THR A 27 9.278 2.727 5.492 1.00 0.59 C ATOM 504 O THR A 27 8.053 2.832 5.452 1.00 0.51 O ATOM 505 CB THR A 27 10.824 4.524 4.584 1.00 0.77 C ATOM 506 OG1 THR A 27 9.905 5.568 4.306 1.00 0.91 O ATOM 507 CG2 THR A 27 12.045 4.677 3.672 1.00 0.83 C ATOM 0 H THR A 27 8.996 4.350 3.056 1.00 0.63 H new ATOM 0 HA THR A 27 10.883 2.398 4.148 1.00 0.67 H new ATOM 0 HB THR A 27 11.143 4.567 5.625 1.00 0.77 H new ATOM 0 HG1 THR A 27 10.330 6.433 4.481 1.00 0.91 H new ATOM 0 HG21 THR A 27 12.530 5.633 3.870 1.00 0.83 H new ATOM 0 HG22 THR A 27 12.748 3.866 3.866 1.00 0.83 H new ATOM 0 HG23 THR A 27 11.728 4.641 2.630 1.00 0.83 H new ATOM 515 N ARG A 28 9.911 2.204 6.549 1.00 0.65 N ATOM 516 CA ARG A 28 9.200 1.685 7.713 1.00 0.63 C ATOM 517 C ARG A 28 8.303 2.764 8.330 1.00 0.53 C ATOM 518 O ARG A 28 7.123 2.530 8.565 1.00 0.52 O ATOM 519 CB ARG A 28 10.195 1.149 8.756 1.00 0.80 C ATOM 520 CG ARG A 28 9.448 0.440 9.903 1.00 0.96 C ATOM 521 CD ARG A 28 9.969 0.828 11.296 1.00 1.30 C ATOM 522 NE ARG A 28 11.100 -0.009 11.725 1.00 1.82 N ATOM 523 CZ ARG A 28 10.977 -1.260 12.203 1.00 3.08 C ATOM 524 NH1 ARG A 28 9.784 -1.871 12.187 1.00 4.01 N ATOM 525 NH2 ARG A 28 12.051 -1.891 12.693 1.00 4.22 N ATOM 0 H ARG A 28 10.926 2.131 6.617 1.00 0.65 H new ATOM 0 HA ARG A 28 8.565 0.862 7.385 1.00 0.63 H new ATOM 0 HB2 ARG A 28 10.888 0.454 8.282 1.00 0.80 H new ATOM 0 HB3 ARG A 28 10.790 1.971 9.155 1.00 0.80 H new ATOM 0 HG2 ARG A 28 8.387 0.680 9.839 1.00 0.96 H new ATOM 0 HG3 ARG A 28 9.539 -0.639 9.775 1.00 0.96 H new ATOM 0 HD2 ARG A 28 10.277 1.874 11.287 1.00 1.30 H new ATOM 0 HD3 ARG A 28 9.160 0.740 12.021 1.00 1.30 H new ATOM 0 HE ARG A 28 12.038 0.385 11.655 1.00 1.82 H new ATOM 0 HH11 ARG A 28 8.968 -1.387 11.812 1.00 4.01 H new ATOM 0 HH12 ARG A 28 9.692 -2.820 12.550 1.00 4.01 H new ATOM 0 HH21 ARG A 28 12.957 -1.423 12.703 1.00 4.22 H new ATOM 0 HH22 ARG A 28 11.963 -2.840 13.057 1.00 4.22 H new ATOM 539 N ARG A 29 8.886 3.927 8.635 1.00 0.56 N ATOM 540 CA ARG A 29 8.214 5.004 9.355 1.00 0.60 C ATOM 541 C ARG A 29 6.929 5.409 8.626 1.00 0.58 C ATOM 542 O ARG A 29 5.843 5.368 9.201 1.00 0.59 O ATOM 543 CB ARG A 29 9.189 6.179 9.509 1.00 0.74 C ATOM 544 CG ARG A 29 8.750 7.191 10.580 1.00 1.10 C ATOM 545 CD ARG A 29 9.758 7.254 11.739 1.00 2.26 C ATOM 546 NE ARG A 29 9.698 6.061 12.604 1.00 3.67 N ATOM 547 CZ ARG A 29 8.916 5.931 13.691 1.00 4.73 C ATOM 548 NH1 ARG A 29 7.999 6.863 13.969 1.00 4.68 N ATOM 549 NH2 ARG A 29 9.059 4.873 14.500 1.00 6.46 N ATOM 0 H ARG A 29 9.850 4.146 8.384 1.00 0.56 H new ATOM 0 HA ARG A 29 7.920 4.670 10.350 1.00 0.60 H new ATOM 0 HB2 ARG A 29 10.176 5.793 9.765 1.00 0.74 H new ATOM 0 HB3 ARG A 29 9.285 6.691 8.552 1.00 0.74 H new ATOM 0 HG2 ARG A 29 8.649 8.179 10.130 1.00 1.10 H new ATOM 0 HG3 ARG A 29 7.768 6.914 10.964 1.00 1.10 H new ATOM 0 HD2 ARG A 29 10.765 7.356 11.335 1.00 2.26 H new ATOM 0 HD3 ARG A 29 9.563 8.144 12.338 1.00 2.26 H new ATOM 0 HE ARG A 29 10.297 5.272 12.359 1.00 3.67 H new ATOM 0 HH11 ARG A 29 7.892 7.672 13.357 1.00 4.68 H new ATOM 0 HH12 ARG A 29 7.406 6.765 14.793 1.00 4.68 H new ATOM 0 HH21 ARG A 29 9.762 4.164 14.293 1.00 6.46 H new ATOM 0 HH22 ARG A 29 8.465 4.777 15.324 1.00 6.46 H new ATOM 563 N ARG A 30 7.064 5.739 7.338 1.00 0.61 N ATOM 564 CA ARG A 30 5.939 5.832 6.423 1.00 0.55 C ATOM 565 C ARG A 30 4.980 4.627 6.537 1.00 0.53 C ATOM 566 O ARG A 30 3.802 4.828 6.807 1.00 0.62 O ATOM 567 CB ARG A 30 6.453 6.059 4.993 1.00 0.59 C ATOM 568 CG ARG A 30 5.364 6.636 4.082 1.00 0.87 C ATOM 569 CD ARG A 30 4.944 8.066 4.360 1.00 0.82 C ATOM 570 NE ARG A 30 3.589 8.315 3.833 1.00 1.36 N ATOM 571 CZ ARG A 30 3.024 9.528 3.808 1.00 2.43 C ATOM 572 NH1 ARG A 30 3.736 10.593 4.192 1.00 3.21 N ATOM 573 NH2 ARG A 30 1.766 9.663 3.386 1.00 3.06 N ATOM 0 H ARG A 30 7.964 5.949 6.906 1.00 0.61 H new ATOM 0 HA ARG A 30 5.335 6.695 6.704 1.00 0.55 H new ATOM 0 HB2 ARG A 30 7.305 6.739 5.017 1.00 0.59 H new ATOM 0 HB3 ARG A 30 6.809 5.115 4.581 1.00 0.59 H new ATOM 0 HG2 ARG A 30 5.713 6.576 3.051 1.00 0.87 H new ATOM 0 HG3 ARG A 30 4.482 6.000 4.157 1.00 0.87 H new ATOM 0 HD2 ARG A 30 4.964 8.256 5.433 1.00 0.82 H new ATOM 0 HD3 ARG A 30 5.652 8.756 3.901 1.00 0.82 H new ATOM 0 HE ARG A 30 3.057 7.524 3.470 1.00 1.36 H new ATOM 0 HH11 ARG A 30 4.701 10.477 4.501 1.00 3.21 H new ATOM 0 HH12 ARG A 30 3.314 11.521 4.176 1.00 3.21 H new ATOM 0 HH21 ARG A 30 1.239 8.844 3.084 1.00 3.06 H new ATOM 0 HH22 ARG A 30 1.331 10.585 3.365 1.00 3.06 H new ATOM 587 N ARG A 31 5.436 3.380 6.340 1.00 0.49 N ATOM 588 CA ARG A 31 4.558 2.202 6.387 1.00 0.49 C ATOM 589 C ARG A 31 3.707 2.187 7.664 1.00 0.47 C ATOM 590 O ARG A 31 2.503 1.963 7.606 1.00 0.46 O ATOM 591 CB ARG A 31 5.352 0.893 6.237 1.00 0.57 C ATOM 592 CG ARG A 31 4.465 -0.248 5.702 1.00 0.74 C ATOM 593 CD ARG A 31 5.184 -1.601 5.778 1.00 0.94 C ATOM 594 NE ARG A 31 6.530 -1.520 5.187 1.00 1.22 N ATOM 595 CZ ARG A 31 7.610 -2.240 5.534 1.00 2.07 C ATOM 596 NH1 ARG A 31 7.554 -3.162 6.496 1.00 2.82 N ATOM 597 NH2 ARG A 31 8.770 -2.026 4.901 1.00 2.83 N ATOM 0 H ARG A 31 6.413 3.162 6.146 1.00 0.49 H new ATOM 0 HA ARG A 31 3.881 2.274 5.536 1.00 0.49 H new ATOM 0 HB2 ARG A 31 6.191 1.051 5.560 1.00 0.57 H new ATOM 0 HB3 ARG A 31 5.771 0.608 7.202 1.00 0.57 H new ATOM 0 HG2 ARG A 31 3.541 -0.293 6.278 1.00 0.74 H new ATOM 0 HG3 ARG A 31 4.187 -0.040 4.669 1.00 0.74 H new ATOM 0 HD2 ARG A 31 5.259 -1.919 6.818 1.00 0.94 H new ATOM 0 HD3 ARG A 31 4.599 -2.357 5.255 1.00 0.94 H new ATOM 0 HE ARG A 31 6.656 -0.845 4.433 1.00 1.22 H new ATOM 0 HH11 ARG A 31 6.677 -3.334 6.987 1.00 2.82 H new ATOM 0 HH12 ARG A 31 8.388 -3.695 6.741 1.00 2.82 H new ATOM 0 HH21 ARG A 31 8.827 -1.323 4.164 1.00 2.83 H new ATOM 0 HH22 ARG A 31 9.597 -2.566 5.155 1.00 2.83 H new ATOM 611 N ILE A 32 4.326 2.445 8.816 1.00 0.51 N ATOM 612 CA ILE A 32 3.626 2.613 10.083 1.00 0.53 C ATOM 613 C ILE A 32 2.621 3.768 10.005 1.00 0.52 C ATOM 614 O ILE A 32 1.469 3.613 10.413 1.00 0.52 O ATOM 615 CB ILE A 32 4.653 2.764 11.219 1.00 0.58 C ATOM 616 CG1 ILE A 32 5.294 1.378 11.454 1.00 0.54 C ATOM 617 CG2 ILE A 32 4.018 3.381 12.477 1.00 0.71 C ATOM 618 CD1 ILE A 32 5.667 1.100 12.906 1.00 2.05 C ATOM 0 H ILE A 32 5.338 2.544 8.893 1.00 0.51 H new ATOM 0 HA ILE A 32 3.033 1.725 10.303 1.00 0.53 H new ATOM 0 HB ILE A 32 5.440 3.467 10.945 1.00 0.58 H new ATOM 0 HG12 ILE A 32 4.602 0.608 11.115 1.00 0.54 H new ATOM 0 HG13 ILE A 32 6.190 1.295 10.838 1.00 0.54 H new ATOM 0 HG21 ILE A 32 4.773 3.472 13.258 1.00 0.71 H new ATOM 0 HG22 ILE A 32 3.622 4.368 12.238 1.00 0.71 H new ATOM 0 HG23 ILE A 32 3.209 2.740 12.828 1.00 0.71 H new ATOM 0 HD11 ILE A 32 6.110 0.107 12.984 1.00 2.05 H new ATOM 0 HD12 ILE A 32 6.385 1.846 13.246 1.00 2.05 H new ATOM 0 HD13 ILE A 32 4.772 1.148 13.527 1.00 2.05 H new ATOM 630 N GLU A 33 3.040 4.934 9.508 1.00 0.55 N ATOM 631 CA GLU A 33 2.136 6.073 9.423 1.00 0.58 C ATOM 632 C GLU A 33 0.889 5.718 8.607 1.00 0.52 C ATOM 633 O GLU A 33 -0.225 5.843 9.111 1.00 0.55 O ATOM 634 CB GLU A 33 2.848 7.376 9.004 1.00 0.67 C ATOM 635 CG GLU A 33 2.641 7.838 7.552 1.00 0.68 C ATOM 636 CD GLU A 33 3.338 9.162 7.278 1.00 1.39 C ATOM 637 OE1 GLU A 33 4.546 9.250 7.585 1.00 2.45 O ATOM 638 OE2 GLU A 33 2.673 10.047 6.699 1.00 1.86 O ATOM 0 H GLU A 33 3.984 5.109 9.165 1.00 0.55 H new ATOM 0 HA GLU A 33 1.775 6.300 10.426 1.00 0.58 H new ATOM 0 HB2 GLU A 33 2.514 8.175 9.666 1.00 0.67 H new ATOM 0 HB3 GLU A 33 3.917 7.249 9.172 1.00 0.67 H new ATOM 0 HG2 GLU A 33 3.023 7.078 6.870 1.00 0.68 H new ATOM 0 HG3 GLU A 33 1.575 7.940 7.351 1.00 0.68 H new ATOM 645 N ILE A 34 1.054 5.217 7.377 1.00 0.47 N ATOM 646 CA ILE A 34 -0.074 4.807 6.570 1.00 0.47 C ATOM 647 C ILE A 34 -0.833 3.660 7.258 1.00 0.44 C ATOM 648 O ILE A 34 -2.061 3.651 7.234 1.00 0.49 O ATOM 649 CB ILE A 34 0.329 4.608 5.091 1.00 0.53 C ATOM 650 CG1 ILE A 34 -0.834 3.997 4.323 1.00 1.09 C ATOM 651 CG2 ILE A 34 1.586 3.770 4.855 1.00 1.59 C ATOM 652 CD1 ILE A 34 -0.807 4.336 2.832 1.00 1.62 C ATOM 0 H ILE A 34 1.962 5.090 6.930 1.00 0.47 H new ATOM 0 HA ILE A 34 -0.813 5.605 6.504 1.00 0.47 H new ATOM 0 HB ILE A 34 0.576 5.606 4.729 1.00 0.53 H new ATOM 0 HG12 ILE A 34 -0.814 2.914 4.444 1.00 1.09 H new ATOM 0 HG13 ILE A 34 -1.772 4.349 4.753 1.00 1.09 H new ATOM 0 HG21 ILE A 34 1.777 3.694 3.785 1.00 1.59 H new ATOM 0 HG22 ILE A 34 2.437 4.245 5.343 1.00 1.59 H new ATOM 0 HG23 ILE A 34 1.441 2.772 5.269 1.00 1.59 H new ATOM 0 HD11 ILE A 34 -1.661 3.872 2.338 1.00 1.62 H new ATOM 0 HD12 ILE A 34 -0.857 5.417 2.704 1.00 1.62 H new ATOM 0 HD13 ILE A 34 0.116 3.960 2.390 1.00 1.62 H new ATOM 664 N ALA A 35 -0.143 2.745 7.951 1.00 0.41 N ATOM 665 CA ALA A 35 -0.805 1.719 8.755 1.00 0.45 C ATOM 666 C ALA A 35 -1.845 2.338 9.690 1.00 0.50 C ATOM 667 O ALA A 35 -3.014 1.957 9.634 1.00 0.62 O ATOM 668 CB ALA A 35 0.193 0.857 9.546 1.00 0.47 C ATOM 0 H ALA A 35 0.876 2.697 7.969 1.00 0.41 H new ATOM 0 HA ALA A 35 -1.317 1.057 8.057 1.00 0.45 H new ATOM 0 HB1 ALA A 35 -0.350 0.111 10.126 1.00 0.47 H new ATOM 0 HB2 ALA A 35 0.870 0.356 8.854 1.00 0.47 H new ATOM 0 HB3 ALA A 35 0.768 1.492 10.220 1.00 0.47 H new ATOM 674 N HIS A 36 -1.446 3.293 10.538 1.00 0.61 N ATOM 675 CA HIS A 36 -2.358 3.841 11.540 1.00 0.80 C ATOM 676 C HIS A 36 -3.366 4.796 10.899 1.00 0.68 C ATOM 677 O HIS A 36 -4.548 4.768 11.232 1.00 0.87 O ATOM 678 CB HIS A 36 -1.606 4.424 12.751 1.00 1.15 C ATOM 679 CG HIS A 36 -1.799 5.901 12.968 1.00 1.67 C ATOM 680 ND1 HIS A 36 -2.734 6.501 13.782 1.00 3.13 N ATOM 681 CD2 HIS A 36 -1.150 6.887 12.285 1.00 2.52 C ATOM 682 CE1 HIS A 36 -2.629 7.829 13.600 1.00 4.13 C ATOM 683 NE2 HIS A 36 -1.678 8.113 12.695 1.00 3.99 N ATOM 0 H HIS A 36 -0.509 3.696 10.549 1.00 0.61 H new ATOM 0 HA HIS A 36 -2.948 3.023 11.954 1.00 0.80 H new ATOM 0 HB2 HIS A 36 -1.927 3.895 13.648 1.00 1.15 H new ATOM 0 HB3 HIS A 36 -0.541 4.226 12.628 1.00 1.15 H new ATOM 0 HD2 HIS A 36 -0.366 6.745 11.556 1.00 2.52 H new ATOM 0 HE1 HIS A 36 -3.228 8.567 14.112 1.00 4.13 H new ATOM 0 HE2 HIS A 36 -1.398 9.039 12.372 1.00 3.99 H new ATOM 691 N ALA A 37 -2.890 5.642 9.985 1.00 0.51 N ATOM 692 CA ALA A 37 -3.699 6.635 9.300 1.00 0.44 C ATOM 693 C ALA A 37 -4.843 5.968 8.545 1.00 0.36 C ATOM 694 O ALA A 37 -5.978 6.435 8.595 1.00 0.49 O ATOM 695 CB ALA A 37 -2.799 7.442 8.363 1.00 0.55 C ATOM 0 H ALA A 37 -1.911 5.652 9.699 1.00 0.51 H new ATOM 0 HA ALA A 37 -4.149 7.312 10.026 1.00 0.44 H new ATOM 0 HB1 ALA A 37 -3.395 8.192 7.842 1.00 0.55 H new ATOM 0 HB2 ALA A 37 -2.020 7.937 8.943 1.00 0.55 H new ATOM 0 HB3 ALA A 37 -2.340 6.774 7.635 1.00 0.55 H new ATOM 701 N LEU A 38 -4.530 4.883 7.838 1.00 0.35 N ATOM 702 CA LEU A 38 -5.474 4.201 6.970 1.00 0.43 C ATOM 703 C LEU A 38 -6.222 3.089 7.710 1.00 0.55 C ATOM 704 O LEU A 38 -7.370 2.809 7.378 1.00 0.90 O ATOM 705 CB LEU A 38 -4.704 3.702 5.742 1.00 0.41 C ATOM 706 CG LEU A 38 -5.456 3.870 4.421 1.00 0.61 C ATOM 707 CD1 LEU A 38 -5.773 5.350 4.164 1.00 0.82 C ATOM 708 CD2 LEU A 38 -4.538 3.357 3.306 1.00 0.55 C ATOM 0 H LEU A 38 -3.605 4.453 7.855 1.00 0.35 H new ATOM 0 HA LEU A 38 -6.255 4.886 6.641 1.00 0.43 H new ATOM 0 HB2 LEU A 38 -3.757 4.237 5.679 1.00 0.41 H new ATOM 0 HB3 LEU A 38 -4.466 2.647 5.880 1.00 0.41 H new ATOM 0 HG LEU A 38 -6.395 3.318 4.454 1.00 0.61 H new ATOM 0 HD11 LEU A 38 -6.308 5.449 3.220 1.00 0.82 H new ATOM 0 HD12 LEU A 38 -6.392 5.735 4.974 1.00 0.82 H new ATOM 0 HD13 LEU A 38 -4.844 5.918 4.116 1.00 0.82 H new ATOM 0 HD21 LEU A 38 -5.041 3.460 2.344 1.00 0.55 H new ATOM 0 HD22 LEU A 38 -3.616 3.938 3.298 1.00 0.55 H new ATOM 0 HD23 LEU A 38 -4.304 2.307 3.482 1.00 0.55 H new ATOM 720 N SER A 39 -5.574 2.497 8.720 1.00 0.68 N ATOM 721 CA SER A 39 -6.043 1.408 9.565 1.00 0.82 C ATOM 722 C SER A 39 -5.799 0.057 8.884 1.00 0.80 C ATOM 723 O SER A 39 -6.733 -0.704 8.621 1.00 0.95 O ATOM 724 CB SER A 39 -7.453 1.640 10.153 1.00 1.11 C ATOM 725 OG SER A 39 -8.514 1.169 9.345 1.00 2.23 O ATOM 0 H SER A 39 -4.635 2.795 8.983 1.00 0.68 H new ATOM 0 HA SER A 39 -5.437 1.385 10.471 1.00 0.82 H new ATOM 0 HB2 SER A 39 -7.511 1.152 11.126 1.00 1.11 H new ATOM 0 HB3 SER A 39 -7.590 2.708 10.323 1.00 1.11 H new ATOM 0 HG SER A 39 -8.278 0.294 8.972 1.00 2.23 H new ATOM 731 N LEU A 40 -4.522 -0.239 8.631 1.00 0.68 N ATOM 732 CA LEU A 40 -4.019 -1.525 8.160 1.00 0.61 C ATOM 733 C LEU A 40 -2.838 -1.947 9.033 1.00 0.51 C ATOM 734 O LEU A 40 -2.446 -1.224 9.945 1.00 0.55 O ATOM 735 CB LEU A 40 -3.598 -1.425 6.682 1.00 0.59 C ATOM 736 CG LEU A 40 -4.728 -1.878 5.754 1.00 0.72 C ATOM 737 CD1 LEU A 40 -4.453 -1.504 4.292 1.00 0.80 C ATOM 738 CD2 LEU A 40 -4.957 -3.385 5.867 1.00 0.87 C ATOM 0 H LEU A 40 -3.777 0.447 8.756 1.00 0.68 H new ATOM 0 HA LEU A 40 -4.805 -2.276 8.234 1.00 0.61 H new ATOM 0 HB2 LEU A 40 -3.322 -0.397 6.448 1.00 0.59 H new ATOM 0 HB3 LEU A 40 -2.714 -2.039 6.510 1.00 0.59 H new ATOM 0 HG LEU A 40 -5.629 -1.354 6.074 1.00 0.72 H new ATOM 0 HD11 LEU A 40 -5.279 -1.844 3.668 1.00 0.80 H new ATOM 0 HD12 LEU A 40 -4.354 -0.422 4.206 1.00 0.80 H new ATOM 0 HD13 LEU A 40 -3.530 -1.980 3.962 1.00 0.80 H new ATOM 0 HD21 LEU A 40 -5.765 -3.681 5.198 1.00 0.87 H new ATOM 0 HD22 LEU A 40 -4.045 -3.913 5.591 1.00 0.87 H new ATOM 0 HD23 LEU A 40 -5.225 -3.636 6.893 1.00 0.87 H new ATOM 750 N THR A 41 -2.266 -3.118 8.743 1.00 0.55 N ATOM 751 CA THR A 41 -1.043 -3.622 9.356 1.00 0.56 C ATOM 752 C THR A 41 0.089 -3.553 8.331 1.00 0.56 C ATOM 753 O THR A 41 -0.165 -3.656 7.128 1.00 0.60 O ATOM 754 CB THR A 41 -1.267 -5.075 9.801 1.00 0.64 C ATOM 755 OG1 THR A 41 -2.162 -5.712 8.917 1.00 0.89 O ATOM 756 CG2 THR A 41 -1.817 -5.157 11.224 1.00 0.81 C ATOM 0 H THR A 41 -2.657 -3.759 8.053 1.00 0.55 H new ATOM 0 HA THR A 41 -0.778 -3.020 10.225 1.00 0.56 H new ATOM 0 HB THR A 41 -0.300 -5.577 9.784 1.00 0.64 H new ATOM 0 HG1 THR A 41 -2.073 -6.684 9.006 1.00 0.89 H new ATOM 0 HG21 THR A 41 -1.961 -6.202 11.499 1.00 0.81 H new ATOM 0 HG22 THR A 41 -1.112 -4.694 11.914 1.00 0.81 H new ATOM 0 HG23 THR A 41 -2.772 -4.634 11.276 1.00 0.81 H new ATOM 764 N GLU A 42 1.337 -3.430 8.811 1.00 0.58 N ATOM 765 CA GLU A 42 2.529 -3.451 7.974 1.00 0.61 C ATOM 766 C GLU A 42 2.473 -4.599 6.969 1.00 0.62 C ATOM 767 O GLU A 42 2.622 -4.380 5.772 1.00 0.69 O ATOM 768 CB GLU A 42 3.800 -3.594 8.825 1.00 0.74 C ATOM 769 CG GLU A 42 4.246 -2.295 9.522 1.00 1.70 C ATOM 770 CD GLU A 42 5.762 -2.257 9.753 1.00 2.34 C ATOM 771 OE1 GLU A 42 6.485 -2.585 8.784 1.00 3.21 O ATOM 772 OE2 GLU A 42 6.191 -1.897 10.869 1.00 3.25 O ATOM 0 H GLU A 42 1.540 -3.312 9.804 1.00 0.58 H new ATOM 0 HA GLU A 42 2.561 -2.503 7.437 1.00 0.61 H new ATOM 0 HB2 GLU A 42 3.632 -4.360 9.582 1.00 0.74 H new ATOM 0 HB3 GLU A 42 4.611 -3.948 8.189 1.00 0.74 H new ATOM 0 HG2 GLU A 42 3.950 -1.439 8.916 1.00 1.70 H new ATOM 0 HG3 GLU A 42 3.731 -2.202 10.478 1.00 1.70 H new ATOM 779 N ARG A 43 2.263 -5.821 7.461 1.00 0.65 N ATOM 780 CA ARG A 43 2.176 -7.011 6.624 1.00 0.69 C ATOM 781 C ARG A 43 1.118 -6.844 5.525 1.00 0.64 C ATOM 782 O ARG A 43 1.424 -7.012 4.349 1.00 0.65 O ATOM 783 CB ARG A 43 1.903 -8.272 7.463 1.00 0.81 C ATOM 784 CG ARG A 43 2.665 -8.299 8.799 1.00 1.98 C ATOM 785 CD ARG A 43 3.326 -9.667 9.031 1.00 2.47 C ATOM 786 NE ARG A 43 3.895 -9.729 10.390 1.00 3.65 N ATOM 787 CZ ARG A 43 5.011 -10.370 10.785 1.00 4.88 C ATOM 788 NH1 ARG A 43 5.722 -11.104 9.922 1.00 5.28 N ATOM 789 NH2 ARG A 43 5.411 -10.268 12.059 1.00 6.14 N ATOM 0 H ARG A 43 2.148 -6.010 8.457 1.00 0.65 H new ATOM 0 HA ARG A 43 3.144 -7.138 6.140 1.00 0.69 H new ATOM 0 HB2 ARG A 43 0.834 -8.341 7.663 1.00 0.81 H new ATOM 0 HB3 ARG A 43 2.176 -9.152 6.881 1.00 0.81 H new ATOM 0 HG2 ARG A 43 3.426 -7.519 8.803 1.00 1.98 H new ATOM 0 HG3 ARG A 43 1.979 -8.080 9.617 1.00 1.98 H new ATOM 0 HD2 ARG A 43 2.592 -10.462 8.899 1.00 2.47 H new ATOM 0 HD3 ARG A 43 4.110 -9.831 8.292 1.00 2.47 H new ATOM 0 HE ARG A 43 3.383 -9.227 11.116 1.00 3.65 H new ATOM 0 HH11 ARG A 43 5.421 -11.183 8.951 1.00 5.28 H new ATOM 0 HH12 ARG A 43 6.566 -11.584 10.235 1.00 5.28 H new ATOM 0 HH21 ARG A 43 4.872 -9.709 12.720 1.00 6.14 H new ATOM 0 HH22 ARG A 43 6.255 -10.750 12.369 1.00 6.14 H new ATOM 803 N GLN A 44 -0.122 -6.509 5.898 1.00 0.63 N ATOM 804 CA GLN A 44 -1.225 -6.386 4.951 1.00 0.61 C ATOM 805 C GLN A 44 -0.899 -5.342 3.883 1.00 0.52 C ATOM 806 O GLN A 44 -1.015 -5.621 2.689 1.00 0.48 O ATOM 807 CB GLN A 44 -2.524 -6.050 5.694 1.00 0.67 C ATOM 808 CG GLN A 44 -3.058 -7.286 6.437 1.00 0.90 C ATOM 809 CD GLN A 44 -4.250 -7.002 7.350 1.00 2.02 C ATOM 810 OE1 GLN A 44 -5.170 -6.146 6.926 1.00 3.34 O flip ATOM 811 NE2 GLN A 44 -4.347 -7.543 8.445 1.00 2.72 N flip ATOM 0 H GLN A 44 -0.384 -6.317 6.865 1.00 0.63 H new ATOM 0 HA GLN A 44 -1.368 -7.340 4.444 1.00 0.61 H new ATOM 0 HB2 GLN A 44 -2.345 -5.242 6.403 1.00 0.67 H new ATOM 0 HB3 GLN A 44 -3.272 -5.693 4.986 1.00 0.67 H new ATOM 0 HG2 GLN A 44 -3.347 -8.039 5.704 1.00 0.90 H new ATOM 0 HG3 GLN A 44 -2.252 -7.714 7.033 1.00 0.90 H new ATOM 0 HE21 GLN A 44 -3.630 -8.199 8.755 1.00 2.72 H new ATOM 0 HE22 GLN A 44 -5.145 -7.338 9.046 1.00 2.72 H new ATOM 820 N ILE A 45 -0.462 -4.150 4.299 1.00 0.53 N ATOM 821 CA ILE A 45 -0.016 -3.121 3.366 1.00 0.49 C ATOM 822 C ILE A 45 1.076 -3.675 2.455 1.00 0.45 C ATOM 823 O ILE A 45 1.039 -3.486 1.240 1.00 0.40 O ATOM 824 CB ILE A 45 0.439 -1.862 4.141 1.00 0.53 C ATOM 825 CG1 ILE A 45 -0.792 -0.959 4.281 1.00 1.08 C ATOM 826 CG2 ILE A 45 1.572 -1.082 3.452 1.00 0.54 C ATOM 827 CD1 ILE A 45 -0.636 0.170 5.300 1.00 0.58 C ATOM 0 H ILE A 45 -0.409 -3.877 5.280 1.00 0.53 H new ATOM 0 HA ILE A 45 -0.845 -2.821 2.725 1.00 0.49 H new ATOM 0 HB ILE A 45 0.843 -2.178 5.103 1.00 0.53 H new ATOM 0 HG12 ILE A 45 -1.021 -0.524 3.308 1.00 1.08 H new ATOM 0 HG13 ILE A 45 -1.647 -1.573 4.565 1.00 1.08 H new ATOM 0 HG21 ILE A 45 1.835 -0.214 4.056 1.00 0.54 H new ATOM 0 HG22 ILE A 45 2.444 -1.727 3.344 1.00 0.54 H new ATOM 0 HG23 ILE A 45 1.240 -0.752 2.467 1.00 0.54 H new ATOM 0 HD11 ILE A 45 -1.553 0.759 5.334 1.00 0.58 H new ATOM 0 HD12 ILE A 45 -0.440 -0.253 6.285 1.00 0.58 H new ATOM 0 HD13 ILE A 45 0.196 0.811 5.008 1.00 0.58 H new ATOM 839 N LYS A 46 2.099 -4.286 3.047 1.00 0.48 N ATOM 840 CA LYS A 46 3.270 -4.714 2.309 1.00 0.46 C ATOM 841 C LYS A 46 2.834 -5.695 1.225 1.00 0.42 C ATOM 842 O LYS A 46 3.211 -5.531 0.072 1.00 0.47 O ATOM 843 CB LYS A 46 4.309 -5.292 3.282 1.00 0.54 C ATOM 844 CG LYS A 46 5.664 -5.638 2.656 1.00 0.58 C ATOM 845 CD LYS A 46 6.284 -4.455 1.898 1.00 2.31 C ATOM 846 CE LYS A 46 7.809 -4.626 1.810 1.00 2.85 C ATOM 847 NZ LYS A 46 8.393 -3.903 0.663 1.00 4.54 N ATOM 0 H LYS A 46 2.134 -4.494 4.045 1.00 0.48 H new ATOM 0 HA LYS A 46 3.754 -3.875 1.808 1.00 0.46 H new ATOM 0 HB2 LYS A 46 4.470 -4.574 4.086 1.00 0.54 H new ATOM 0 HB3 LYS A 46 3.896 -6.192 3.737 1.00 0.54 H new ATOM 0 HG2 LYS A 46 6.349 -5.962 3.439 1.00 0.58 H new ATOM 0 HG3 LYS A 46 5.540 -6.478 1.972 1.00 0.58 H new ATOM 0 HD2 LYS A 46 5.859 -4.392 0.896 1.00 2.31 H new ATOM 0 HD3 LYS A 46 6.044 -3.521 2.406 1.00 2.31 H new ATOM 0 HE2 LYS A 46 8.266 -4.267 2.732 1.00 2.85 H new ATOM 0 HE3 LYS A 46 8.048 -5.686 1.727 1.00 2.85 H new ATOM 0 HZ1 LYS A 46 9.422 -4.050 0.648 1.00 4.54 H new ATOM 0 HZ2 LYS A 46 7.979 -4.262 -0.221 1.00 4.54 H new ATOM 0 HZ3 LYS A 46 8.189 -2.887 0.753 1.00 4.54 H new ATOM 861 N ILE A 47 2.031 -6.694 1.610 1.00 0.38 N ATOM 862 CA ILE A 47 1.442 -7.692 0.726 1.00 0.39 C ATOM 863 C ILE A 47 0.629 -7.000 -0.370 1.00 0.34 C ATOM 864 O ILE A 47 0.795 -7.323 -1.542 1.00 0.34 O ATOM 865 CB ILE A 47 0.579 -8.681 1.537 1.00 0.45 C ATOM 866 CG1 ILE A 47 1.430 -9.520 2.516 1.00 0.52 C ATOM 867 CG2 ILE A 47 -0.273 -9.582 0.626 1.00 0.63 C ATOM 868 CD1 ILE A 47 2.113 -10.745 1.904 1.00 1.70 C ATOM 0 H ILE A 47 1.767 -6.830 2.586 1.00 0.38 H new ATOM 0 HA ILE A 47 2.235 -8.265 0.246 1.00 0.39 H new ATOM 0 HB ILE A 47 -0.107 -8.080 2.134 1.00 0.45 H new ATOM 0 HG12 ILE A 47 2.195 -8.876 2.950 1.00 0.52 H new ATOM 0 HG13 ILE A 47 0.791 -9.852 3.335 1.00 0.52 H new ATOM 0 HG21 ILE A 47 -0.865 -10.263 1.238 1.00 0.63 H new ATOM 0 HG22 ILE A 47 -0.939 -8.964 0.023 1.00 0.63 H new ATOM 0 HG23 ILE A 47 0.380 -10.158 -0.029 1.00 0.63 H new ATOM 0 HD11 ILE A 47 2.685 -11.265 2.673 1.00 1.70 H new ATOM 0 HD12 ILE A 47 1.358 -11.417 1.497 1.00 1.70 H new ATOM 0 HD13 ILE A 47 2.784 -10.427 1.106 1.00 1.70 H new ATOM 880 N TRP A 48 -0.236 -6.048 -0.008 1.00 0.32 N ATOM 881 CA TRP A 48 -1.008 -5.277 -0.976 1.00 0.31 C ATOM 882 C TRP A 48 -0.056 -4.665 -2.016 1.00 0.29 C ATOM 883 O TRP A 48 -0.208 -4.884 -3.218 1.00 0.29 O ATOM 884 CB TRP A 48 -1.865 -4.237 -0.231 1.00 0.34 C ATOM 885 CG TRP A 48 -2.842 -3.447 -1.047 1.00 0.40 C ATOM 886 CD1 TRP A 48 -4.187 -3.603 -1.044 1.00 0.61 C ATOM 887 CD2 TRP A 48 -2.572 -2.352 -1.972 1.00 0.38 C ATOM 888 NE1 TRP A 48 -4.767 -2.689 -1.901 1.00 0.73 N ATOM 889 CE2 TRP A 48 -3.811 -1.916 -2.527 1.00 0.56 C ATOM 890 CE3 TRP A 48 -1.407 -1.663 -2.381 1.00 0.31 C ATOM 891 CZ2 TRP A 48 -3.877 -0.895 -3.483 1.00 0.60 C ATOM 892 CZ3 TRP A 48 -1.457 -0.677 -3.380 1.00 0.35 C ATOM 893 CH2 TRP A 48 -2.690 -0.315 -3.943 1.00 0.44 C ATOM 0 H TRP A 48 -0.418 -5.794 0.963 1.00 0.32 H new ATOM 0 HA TRP A 48 -1.700 -5.914 -1.526 1.00 0.31 H new ATOM 0 HB2 TRP A 48 -2.419 -4.754 0.553 1.00 0.34 H new ATOM 0 HB3 TRP A 48 -1.192 -3.536 0.263 1.00 0.34 H new ATOM 0 HD1 TRP A 48 -4.726 -4.333 -0.459 1.00 0.61 H new ATOM 0 HE1 TRP A 48 -5.772 -2.597 -2.052 1.00 0.73 H new ATOM 0 HE3 TRP A 48 -0.461 -1.899 -1.917 1.00 0.31 H new ATOM 0 HZ2 TRP A 48 -4.832 -0.560 -3.860 1.00 0.60 H new ATOM 0 HZ3 TRP A 48 -0.548 -0.199 -3.714 1.00 0.35 H new ATOM 0 HH2 TRP A 48 -2.723 0.416 -4.737 1.00 0.44 H new ATOM 904 N PHE A 49 0.973 -3.951 -1.547 1.00 0.30 N ATOM 905 CA PHE A 49 2.009 -3.374 -2.398 1.00 0.33 C ATOM 906 C PHE A 49 2.727 -4.446 -3.214 1.00 0.35 C ATOM 907 O PHE A 49 3.077 -4.199 -4.364 1.00 0.41 O ATOM 908 CB PHE A 49 3.026 -2.573 -1.568 1.00 0.38 C ATOM 909 CG PHE A 49 2.844 -1.070 -1.649 1.00 0.50 C ATOM 910 CD1 PHE A 49 3.489 -0.332 -2.661 1.00 1.94 C ATOM 911 CD2 PHE A 49 2.040 -0.406 -0.705 1.00 1.55 C ATOM 912 CE1 PHE A 49 3.324 1.064 -2.732 1.00 2.04 C ATOM 913 CE2 PHE A 49 1.889 0.989 -0.771 1.00 1.55 C ATOM 914 CZ PHE A 49 2.507 1.721 -1.798 1.00 0.85 C ATOM 0 H PHE A 49 1.108 -3.758 -0.555 1.00 0.30 H new ATOM 0 HA PHE A 49 1.512 -2.695 -3.091 1.00 0.33 H new ATOM 0 HB2 PHE A 49 2.951 -2.882 -0.525 1.00 0.38 H new ATOM 0 HB3 PHE A 49 4.032 -2.825 -1.904 1.00 0.38 H new ATOM 0 HD1 PHE A 49 4.111 -0.838 -3.384 1.00 1.94 H new ATOM 0 HD2 PHE A 49 1.539 -0.968 0.070 1.00 1.55 H new ATOM 0 HE1 PHE A 49 3.825 1.629 -3.504 1.00 2.04 H new ATOM 0 HE2 PHE A 49 1.295 1.501 -0.029 1.00 1.55 H new ATOM 0 HZ PHE A 49 2.354 2.788 -1.869 1.00 0.85 H new ATOM 924 N GLN A 50 2.995 -5.607 -2.620 1.00 0.36 N ATOM 925 CA GLN A 50 3.692 -6.715 -3.247 1.00 0.42 C ATOM 926 C GLN A 50 2.892 -7.205 -4.448 1.00 0.45 C ATOM 927 O GLN A 50 3.424 -7.331 -5.545 1.00 0.52 O ATOM 928 CB GLN A 50 3.899 -7.831 -2.214 1.00 0.47 C ATOM 929 CG GLN A 50 5.061 -8.747 -2.584 1.00 1.00 C ATOM 930 CD GLN A 50 5.230 -9.836 -1.533 1.00 1.19 C ATOM 931 OE1 GLN A 50 6.135 -9.775 -0.708 1.00 1.61 O ATOM 932 NE2 GLN A 50 4.343 -10.827 -1.535 1.00 2.25 N ATOM 0 H GLN A 50 2.722 -5.803 -1.657 1.00 0.36 H new ATOM 0 HA GLN A 50 4.671 -6.394 -3.604 1.00 0.42 H new ATOM 0 HB2 GLN A 50 4.084 -7.389 -1.235 1.00 0.47 H new ATOM 0 HB3 GLN A 50 2.986 -8.420 -2.130 1.00 0.47 H new ATOM 0 HG2 GLN A 50 4.881 -9.198 -3.560 1.00 1.00 H new ATOM 0 HG3 GLN A 50 5.979 -8.166 -2.666 1.00 1.00 H new ATOM 0 HE21 GLN A 50 3.602 -10.847 -2.236 1.00 2.25 H new ATOM 0 HE22 GLN A 50 4.403 -11.567 -0.836 1.00 2.25 H new ATOM 941 N ASN A 51 1.603 -7.454 -4.231 1.00 0.46 N ATOM 942 CA ASN A 51 0.652 -7.872 -5.251 1.00 0.53 C ATOM 943 C ASN A 51 0.599 -6.813 -6.348 1.00 0.55 C ATOM 944 O ASN A 51 0.719 -7.098 -7.539 1.00 0.59 O ATOM 945 CB ASN A 51 -0.724 -8.044 -4.587 1.00 0.57 C ATOM 946 CG ASN A 51 -1.608 -9.038 -5.326 1.00 0.63 C ATOM 947 OD1 ASN A 51 -1.685 -9.037 -6.550 1.00 1.03 O ATOM 948 ND2 ASN A 51 -2.279 -9.906 -4.572 1.00 0.74 N ATOM 0 H ASN A 51 1.180 -7.366 -3.307 1.00 0.46 H new ATOM 0 HA ASN A 51 0.953 -8.818 -5.701 1.00 0.53 H new ATOM 0 HB2 ASN A 51 -0.588 -8.378 -3.558 1.00 0.57 H new ATOM 0 HB3 ASN A 51 -1.226 -7.078 -4.544 1.00 0.57 H new ATOM 0 HD21 ASN A 51 -2.883 -10.602 -5.010 1.00 0.74 H new ATOM 0 HD22 ASN A 51 -2.189 -9.875 -3.556 1.00 0.74 H new ATOM 955 N ARG A 52 0.411 -5.559 -5.936 1.00 0.52 N ATOM 956 CA ARG A 52 0.300 -4.460 -6.872 1.00 0.50 C ATOM 957 C ARG A 52 1.573 -4.382 -7.723 1.00 0.53 C ATOM 958 O ARG A 52 1.489 -4.308 -8.941 1.00 0.54 O ATOM 959 CB ARG A 52 0.007 -3.171 -6.100 1.00 0.56 C ATOM 960 CG ARG A 52 -0.696 -2.115 -6.971 1.00 0.74 C ATOM 961 CD ARG A 52 -2.153 -1.878 -6.566 1.00 1.44 C ATOM 962 NE ARG A 52 -3.138 -2.534 -7.422 1.00 1.94 N ATOM 963 CZ ARG A 52 -3.674 -1.945 -8.503 1.00 2.37 C ATOM 964 NH1 ARG A 52 -3.077 -0.884 -9.041 1.00 3.02 N ATOM 965 NH2 ARG A 52 -4.827 -2.379 -9.017 1.00 3.41 N ATOM 0 H ARG A 52 0.333 -5.287 -4.956 1.00 0.52 H new ATOM 0 HA ARG A 52 -0.529 -4.615 -7.562 1.00 0.50 H new ATOM 0 HB2 ARG A 52 -0.618 -3.401 -5.237 1.00 0.56 H new ATOM 0 HB3 ARG A 52 0.941 -2.759 -5.717 1.00 0.56 H new ATOM 0 HG2 ARG A 52 -0.149 -1.175 -6.904 1.00 0.74 H new ATOM 0 HG3 ARG A 52 -0.661 -2.431 -8.014 1.00 0.74 H new ATOM 0 HD2 ARG A 52 -2.293 -2.225 -5.542 1.00 1.44 H new ATOM 0 HD3 ARG A 52 -2.347 -0.805 -6.568 1.00 1.44 H new ATOM 0 HE ARG A 52 -3.432 -3.482 -7.188 1.00 1.94 H new ATOM 0 HH11 ARG A 52 -2.216 -0.521 -8.632 1.00 3.02 H new ATOM 0 HH12 ARG A 52 -3.481 -0.433 -9.862 1.00 3.02 H new ATOM 0 HH21 ARG A 52 -5.312 -3.167 -8.588 1.00 3.41 H new ATOM 0 HH22 ARG A 52 -5.223 -1.922 -9.839 1.00 3.41 H new ATOM 979 N ARG A 53 2.754 -4.431 -7.085 1.00 0.61 N ATOM 980 CA ARG A 53 4.045 -4.499 -7.762 1.00 0.65 C ATOM 981 C ARG A 53 4.097 -5.701 -8.697 1.00 0.66 C ATOM 982 O ARG A 53 4.545 -5.555 -9.824 1.00 0.75 O ATOM 983 CB ARG A 53 5.239 -4.567 -6.789 1.00 1.00 C ATOM 984 CG ARG A 53 5.751 -3.196 -6.325 1.00 1.09 C ATOM 985 CD ARG A 53 7.193 -3.328 -5.806 1.00 1.26 C ATOM 986 NE ARG A 53 7.698 -2.081 -5.198 1.00 2.18 N ATOM 987 CZ ARG A 53 8.893 -1.952 -4.593 1.00 2.78 C ATOM 988 NH1 ARG A 53 9.727 -2.996 -4.517 1.00 2.79 N ATOM 989 NH2 ARG A 53 9.249 -0.780 -4.063 1.00 4.33 N ATOM 0 H ARG A 53 2.832 -4.424 -6.068 1.00 0.61 H new ATOM 0 HA ARG A 53 4.135 -3.573 -8.329 1.00 0.65 H new ATOM 0 HB2 ARG A 53 4.948 -5.149 -5.914 1.00 1.00 H new ATOM 0 HB3 ARG A 53 6.056 -5.103 -7.271 1.00 1.00 H new ATOM 0 HG2 ARG A 53 5.715 -2.486 -7.151 1.00 1.09 H new ATOM 0 HG3 ARG A 53 5.106 -2.804 -5.539 1.00 1.09 H new ATOM 0 HD2 ARG A 53 7.237 -4.130 -5.069 1.00 1.26 H new ATOM 0 HD3 ARG A 53 7.846 -3.616 -6.630 1.00 1.26 H new ATOM 0 HE ARG A 53 7.098 -1.258 -5.240 1.00 2.18 H new ATOM 0 HH11 ARG A 53 9.458 -3.894 -4.919 1.00 2.79 H new ATOM 0 HH12 ARG A 53 10.632 -2.894 -4.057 1.00 2.79 H new ATOM 0 HH21 ARG A 53 8.615 0.017 -4.117 1.00 4.33 H new ATOM 0 HH22 ARG A 53 10.155 -0.682 -3.604 1.00 4.33 H new ATOM 1003 N MET A 54 3.669 -6.880 -8.252 1.00 0.70 N ATOM 1004 CA MET A 54 3.601 -8.062 -9.095 1.00 0.74 C ATOM 1005 C MET A 54 2.817 -7.746 -10.378 1.00 0.68 C ATOM 1006 O MET A 54 3.276 -8.082 -11.468 1.00 0.84 O ATOM 1007 CB MET A 54 3.066 -9.245 -8.268 1.00 0.81 C ATOM 1008 CG MET A 54 2.581 -10.437 -9.097 1.00 0.94 C ATOM 1009 SD MET A 54 2.398 -11.984 -8.170 1.00 1.16 S ATOM 1010 CE MET A 54 4.131 -12.418 -7.879 1.00 2.69 C ATOM 0 H MET A 54 3.360 -7.039 -7.293 1.00 0.70 H new ATOM 0 HA MET A 54 4.589 -8.367 -9.439 1.00 0.74 H new ATOM 0 HB2 MET A 54 3.852 -9.585 -7.594 1.00 0.81 H new ATOM 0 HB3 MET A 54 2.243 -8.893 -7.646 1.00 0.81 H new ATOM 0 HG2 MET A 54 1.621 -10.183 -9.545 1.00 0.94 H new ATOM 0 HG3 MET A 54 3.282 -10.601 -9.916 1.00 0.94 H new ATOM 0 HE1 MET A 54 4.196 -13.454 -7.545 1.00 2.69 H new ATOM 0 HE2 MET A 54 4.696 -12.299 -8.803 1.00 2.69 H new ATOM 0 HE3 MET A 54 4.546 -11.763 -7.113 1.00 2.69 H new ATOM 1020 N LYS A 55 1.678 -7.056 -10.269 1.00 0.53 N ATOM 1021 CA LYS A 55 0.873 -6.675 -11.430 1.00 0.61 C ATOM 1022 C LYS A 55 1.552 -5.597 -12.304 1.00 0.62 C ATOM 1023 O LYS A 55 1.861 -5.848 -13.463 1.00 0.71 O ATOM 1024 CB LYS A 55 -0.530 -6.271 -10.961 1.00 0.70 C ATOM 1025 CG LYS A 55 -1.586 -6.787 -11.940 1.00 1.22 C ATOM 1026 CD LYS A 55 -1.884 -8.286 -11.766 1.00 1.91 C ATOM 1027 CE LYS A 55 -3.093 -8.684 -12.630 1.00 2.60 C ATOM 1028 NZ LYS A 55 -4.234 -9.147 -11.816 1.00 3.22 N ATOM 0 H LYS A 55 1.291 -6.748 -9.377 1.00 0.53 H new ATOM 0 HA LYS A 55 0.781 -7.539 -12.088 1.00 0.61 H new ATOM 0 HB2 LYS A 55 -0.719 -6.675 -9.966 1.00 0.70 H new ATOM 0 HB3 LYS A 55 -0.596 -5.186 -10.883 1.00 0.70 H new ATOM 0 HG2 LYS A 55 -2.507 -6.221 -11.804 1.00 1.22 H new ATOM 0 HG3 LYS A 55 -1.248 -6.605 -12.960 1.00 1.22 H new ATOM 0 HD2 LYS A 55 -1.012 -8.874 -12.052 1.00 1.91 H new ATOM 0 HD3 LYS A 55 -2.087 -8.506 -10.718 1.00 1.91 H new ATOM 0 HE2 LYS A 55 -3.402 -7.831 -13.233 1.00 2.60 H new ATOM 0 HE3 LYS A 55 -2.799 -9.473 -13.322 1.00 2.60 H new ATOM 0 HZ1 LYS A 55 -5.025 -9.404 -12.441 1.00 3.22 H new ATOM 0 HZ2 LYS A 55 -3.949 -9.978 -11.259 1.00 3.22 H new ATOM 0 HZ3 LYS A 55 -4.534 -8.386 -11.174 1.00 3.22 H new ATOM 1042 N TRP A 56 1.987 -4.498 -11.683 1.00 0.58 N ATOM 1043 CA TRP A 56 2.935 -3.527 -12.221 1.00 0.60 C ATOM 1044 C TRP A 56 4.105 -4.116 -13.030 1.00 0.68 C ATOM 1045 O TRP A 56 4.211 -3.792 -14.215 1.00 0.81 O ATOM 1046 CB TRP A 56 3.451 -2.650 -11.079 1.00 0.63 C ATOM 1047 CG TRP A 56 3.626 -1.200 -11.392 1.00 0.76 C ATOM 1048 CD1 TRP A 56 2.670 -0.354 -11.820 1.00 0.83 C ATOM 1049 CD2 TRP A 56 4.882 -0.451 -11.465 1.00 1.00 C ATOM 1050 NE1 TRP A 56 3.220 0.890 -12.048 1.00 1.00 N ATOM 1051 CE2 TRP A 56 4.587 0.881 -11.877 1.00 1.11 C ATOM 1052 CE3 TRP A 56 6.245 -0.769 -11.264 1.00 1.25 C ATOM 1053 CZ2 TRP A 56 5.583 1.853 -12.052 1.00 1.38 C ATOM 1054 CZ3 TRP A 56 7.257 0.188 -11.473 1.00 1.54 C ATOM 1055 CH2 TRP A 56 6.927 1.500 -11.855 1.00 1.58 C ATOM 0 H TRP A 56 1.670 -4.252 -10.745 1.00 0.58 H new ATOM 0 HA TRP A 56 2.380 -2.939 -12.952 1.00 0.60 H new ATOM 0 HB2 TRP A 56 2.762 -2.739 -10.239 1.00 0.63 H new ATOM 0 HB3 TRP A 56 4.410 -3.048 -10.747 1.00 0.63 H new ATOM 0 HD1 TRP A 56 1.631 -0.611 -11.963 1.00 0.83 H new ATOM 0 HE1 TRP A 56 2.681 1.715 -12.311 1.00 1.00 H new ATOM 0 HE3 TRP A 56 6.515 -1.765 -10.944 1.00 1.25 H new ATOM 0 HZ2 TRP A 56 5.319 2.861 -12.335 1.00 1.38 H new ATOM 0 HZ3 TRP A 56 8.293 -0.088 -11.339 1.00 1.54 H new ATOM 0 HH2 TRP A 56 7.706 2.235 -11.997 1.00 1.58 H new