USER MOD reduce.3.24.130724 H: found=0, std=0, add=437, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 438 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 11 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 47 HIS : no HE2:sc= -0.0212 K(o=-0.021,f=-2.9!) USER MOD Single : A 10 GLN : amide:sc= 0 K(o=0,f=-0.51) USER MOD Single : A 13 MET CE :methyl 162:sc= -0.17 (180deg=-0.746) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 ASN :FLIP amide:sc= 0 F(o=-2.3,f=0) USER MOD Single : A 28 LYS NZ :NH3+ 170:sc= -0.0198 (180deg=-0.161) USER MOD Single : A 31 TYR OH : rot 30:sc= -0.311 USER MOD Single : A 32 ASN : amide:sc= 0 X(o=0,f=0.016) USER MOD Single : A 33 MET CE :methyl 137:sc= -0.183 (180deg=-1.28) USER MOD Single : A 44 GLN :FLIP amide:sc= -0.483 F(o=-1.3,f=-0.48) USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 59 HIS :FLIP no HD1:sc= -0.024 F(o=-1.6!,f=-0.024) USER MOD Single : A 63 SER OG : rot -97:sc= 1.28 USER MOD ----------------------------------------------------------------- ATOM 157 N GLN A 10 18.321 -4.645 3.330 1.00 1.16 N ATOM 158 CA GLN A 10 17.737 -3.420 3.846 1.00 1.03 C ATOM 159 C GLN A 10 16.653 -2.901 2.912 1.00 0.82 C ATOM 160 O GLN A 10 16.026 -1.879 3.162 1.00 0.75 O ATOM 161 CB GLN A 10 18.791 -2.343 4.141 1.00 1.41 C ATOM 162 CG GLN A 10 19.745 -2.732 5.261 1.00 2.13 C ATOM 163 CD GLN A 10 20.797 -1.678 5.537 1.00 2.70 C ATOM 164 OE1 GLN A 10 21.213 -0.940 4.643 1.00 3.22 O ATOM 165 NE2 GLN A 10 21.235 -1.603 6.782 1.00 3.25 N ATOM 0 HA GLN A 10 17.274 -3.664 4.802 1.00 1.03 H new ATOM 0 HB2 GLN A 10 19.365 -2.147 3.235 1.00 1.41 H new ATOM 0 HB3 GLN A 10 18.287 -1.414 4.407 1.00 1.41 H new ATOM 0 HG2 GLN A 10 19.173 -2.913 6.171 1.00 2.13 H new ATOM 0 HG3 GLN A 10 20.237 -3.669 5.002 1.00 2.13 H new ATOM 0 HE21 GLN A 10 20.863 -2.234 7.492 1.00 3.25 H new ATOM 0 HE22 GLN A 10 21.944 -0.914 7.032 1.00 3.25 H new ATOM 174 N THR A 11 16.414 -3.660 1.860 1.00 0.79 N ATOM 175 CA THR A 11 15.325 -3.390 0.934 1.00 0.66 C ATOM 176 C THR A 11 14.071 -4.033 1.481 1.00 0.52 C ATOM 177 O THR A 11 12.962 -3.844 0.983 1.00 0.46 O ATOM 178 CB THR A 11 15.668 -3.917 -0.475 1.00 0.82 C ATOM 179 OG1 THR A 11 16.848 -3.258 -0.955 1.00 0.98 O ATOM 180 CG2 THR A 11 14.529 -3.708 -1.464 1.00 0.80 C ATOM 0 H THR A 11 16.968 -4.482 1.621 1.00 0.79 H new ATOM 0 HA THR A 11 15.166 -2.316 0.838 1.00 0.66 H new ATOM 0 HB THR A 11 15.837 -4.991 -0.394 1.00 0.82 H new ATOM 0 HG1 THR A 11 17.069 -3.592 -1.849 1.00 0.98 H new ATOM 0 HG21 THR A 11 14.819 -4.095 -2.441 1.00 0.80 H new ATOM 0 HG22 THR A 11 13.642 -4.235 -1.114 1.00 0.80 H new ATOM 0 HG23 THR A 11 14.310 -2.644 -1.547 1.00 0.80 H new ATOM 188 N GLU A 12 14.262 -4.783 2.545 1.00 0.56 N ATOM 189 CA GLU A 12 13.163 -5.250 3.341 1.00 0.47 C ATOM 190 C GLU A 12 12.543 -4.072 4.064 1.00 0.37 C ATOM 191 O GLU A 12 11.357 -4.067 4.395 1.00 0.37 O ATOM 192 CB GLU A 12 13.623 -6.363 4.279 1.00 0.60 C ATOM 193 CG GLU A 12 14.850 -6.035 5.121 1.00 1.46 C ATOM 194 CD GLU A 12 14.506 -5.491 6.491 1.00 2.08 C ATOM 195 OE1 GLU A 12 13.956 -6.243 7.311 1.00 2.44 O ATOM 196 OE2 GLU A 12 14.775 -4.301 6.750 1.00 2.71 O ATOM 0 H GLU A 12 15.180 -5.081 2.876 1.00 0.56 H new ATOM 0 HA GLU A 12 12.390 -5.689 2.710 1.00 0.47 H new ATOM 0 HB2 GLU A 12 12.800 -6.616 4.948 1.00 0.60 H new ATOM 0 HB3 GLU A 12 13.836 -7.252 3.685 1.00 0.60 H new ATOM 0 HG2 GLU A 12 15.455 -6.935 5.236 1.00 1.46 H new ATOM 0 HG3 GLU A 12 15.462 -5.305 4.591 1.00 1.46 H new ATOM 203 N MET A 13 13.363 -3.056 4.243 1.00 0.45 N ATOM 204 CA MET A 13 12.916 -1.798 4.782 1.00 0.51 C ATOM 205 C MET A 13 12.220 -1.069 3.673 1.00 0.38 C ATOM 206 O MET A 13 11.121 -0.561 3.857 1.00 0.36 O ATOM 207 CB MET A 13 14.072 -0.945 5.308 1.00 0.71 C ATOM 208 CG MET A 13 14.606 -1.385 6.655 1.00 1.52 C ATOM 209 SD MET A 13 16.024 -0.413 7.196 1.00 2.46 S ATOM 210 CE MET A 13 15.304 1.228 7.237 1.00 3.07 C ATOM 0 H MET A 13 14.357 -3.084 4.017 1.00 0.45 H new ATOM 0 HA MET A 13 12.255 -1.985 5.628 1.00 0.51 H new ATOM 0 HB2 MET A 13 14.885 -0.968 4.582 1.00 0.71 H new ATOM 0 HB3 MET A 13 13.740 0.091 5.382 1.00 0.71 H new ATOM 0 HG2 MET A 13 13.813 -1.307 7.398 1.00 1.52 H new ATOM 0 HG3 MET A 13 14.891 -2.436 6.602 1.00 1.52 H new ATOM 0 HE1 MET A 13 15.929 1.885 7.842 1.00 3.07 H new ATOM 0 HE2 MET A 13 15.239 1.622 6.223 1.00 3.07 H new ATOM 0 HE3 MET A 13 14.305 1.176 7.671 1.00 3.07 H new ATOM 220 N ASP A 14 12.876 -1.023 2.508 1.00 0.36 N ATOM 221 CA ASP A 14 12.292 -0.421 1.331 1.00 0.31 C ATOM 222 C ASP A 14 10.852 -0.898 1.093 1.00 0.22 C ATOM 223 O ASP A 14 9.913 -0.099 1.051 1.00 0.23 O ATOM 224 CB ASP A 14 13.146 -0.724 0.089 1.00 0.41 C ATOM 225 CG ASP A 14 14.461 0.034 0.053 1.00 0.60 C ATOM 226 OD1 ASP A 14 15.374 -0.316 0.837 1.00 1.43 O ATOM 227 OD2 ASP A 14 14.579 0.990 -0.732 1.00 1.02 O ATOM 0 H ASP A 14 13.813 -1.400 2.367 1.00 0.36 H new ATOM 0 HA ASP A 14 12.267 0.655 1.504 1.00 0.31 H new ATOM 0 HB2 ASP A 14 13.352 -1.794 0.053 1.00 0.41 H new ATOM 0 HB3 ASP A 14 12.571 -0.480 -0.805 1.00 0.41 H new ATOM 232 N LYS A 15 10.696 -2.211 0.980 1.00 0.19 N ATOM 233 CA LYS A 15 9.402 -2.850 0.784 1.00 0.21 C ATOM 234 C LYS A 15 8.458 -2.568 1.942 1.00 0.23 C ATOM 235 O LYS A 15 7.349 -2.104 1.720 1.00 0.25 O ATOM 236 CB LYS A 15 9.596 -4.359 0.614 1.00 0.26 C ATOM 237 CG LYS A 15 10.355 -4.727 -0.651 1.00 0.77 C ATOM 238 CD LYS A 15 10.456 -6.232 -0.832 1.00 0.95 C ATOM 239 CE LYS A 15 11.192 -6.584 -2.117 1.00 1.54 C ATOM 240 NZ LYS A 15 11.294 -8.051 -2.320 1.00 2.07 N ATOM 0 H LYS A 15 11.474 -2.869 1.022 1.00 0.19 H new ATOM 0 HA LYS A 15 8.950 -2.435 -0.117 1.00 0.21 H new ATOM 0 HB2 LYS A 15 10.133 -4.749 1.479 1.00 0.26 H new ATOM 0 HB3 LYS A 15 8.620 -4.845 0.599 1.00 0.26 H new ATOM 0 HG2 LYS A 15 9.854 -4.290 -1.515 1.00 0.77 H new ATOM 0 HG3 LYS A 15 11.356 -4.298 -0.612 1.00 0.77 H new ATOM 0 HD2 LYS A 15 10.977 -6.669 0.020 1.00 0.95 H new ATOM 0 HD3 LYS A 15 9.456 -6.666 -0.852 1.00 0.95 H new ATOM 0 HE2 LYS A 15 10.674 -6.137 -2.965 1.00 1.54 H new ATOM 0 HE3 LYS A 15 12.192 -6.152 -2.091 1.00 1.54 H new ATOM 0 HZ1 LYS A 15 11.802 -8.244 -3.207 1.00 2.07 H new ATOM 0 HZ2 LYS A 15 11.811 -8.476 -1.524 1.00 2.07 H new ATOM 0 HZ3 LYS A 15 10.340 -8.462 -2.371 1.00 2.07 H new ATOM 254 N VAL A 16 8.896 -2.820 3.173 1.00 0.25 N ATOM 255 CA VAL A 16 8.013 -2.674 4.331 1.00 0.30 C ATOM 256 C VAL A 16 7.534 -1.231 4.473 1.00 0.31 C ATOM 257 O VAL A 16 6.389 -0.976 4.836 1.00 0.34 O ATOM 258 CB VAL A 16 8.697 -3.148 5.637 1.00 0.36 C ATOM 259 CG1 VAL A 16 9.538 -2.058 6.289 1.00 1.38 C ATOM 260 CG2 VAL A 16 7.670 -3.702 6.617 1.00 1.07 C ATOM 0 H VAL A 16 9.844 -3.123 3.395 1.00 0.25 H new ATOM 0 HA VAL A 16 7.147 -3.313 4.159 1.00 0.30 H new ATOM 0 HB VAL A 16 9.383 -3.949 5.360 1.00 0.36 H new ATOM 0 HG11 VAL A 16 9.994 -2.446 7.200 1.00 1.38 H new ATOM 0 HG12 VAL A 16 10.320 -1.740 5.599 1.00 1.38 H new ATOM 0 HG13 VAL A 16 8.903 -1.207 6.535 1.00 1.38 H new ATOM 0 HG21 VAL A 16 8.174 -4.029 7.527 1.00 1.07 H new ATOM 0 HG22 VAL A 16 6.946 -2.925 6.863 1.00 1.07 H new ATOM 0 HG23 VAL A 16 7.155 -4.549 6.164 1.00 1.07 H new ATOM 270 N ASN A 17 8.417 -0.298 4.160 1.00 0.31 N ATOM 271 CA ASN A 17 8.082 1.124 4.204 1.00 0.33 C ATOM 272 C ASN A 17 7.011 1.461 3.172 1.00 0.31 C ATOM 273 O ASN A 17 5.987 2.072 3.501 1.00 0.33 O ATOM 274 CB ASN A 17 9.322 2.001 3.972 1.00 0.35 C ATOM 275 CG ASN A 17 10.190 2.170 5.216 1.00 0.44 C ATOM 276 OD1 ASN A 17 10.192 1.174 6.089 1.00 1.21 O flip ATOM 277 ND2 ASN A 17 10.862 3.190 5.384 1.00 1.03 N flip ATOM 0 H ASN A 17 9.375 -0.496 3.871 1.00 0.31 H new ATOM 0 HA ASN A 17 7.694 1.334 5.201 1.00 0.33 H new ATOM 0 HB2 ASN A 17 9.924 1.562 3.176 1.00 0.35 H new ATOM 0 HB3 ASN A 17 9.002 2.984 3.625 1.00 0.35 H new ATOM 0 HD21 ASN A 17 10.836 3.938 4.691 1.00 1.03 H new ATOM 0 HD22 ASN A 17 11.444 3.286 6.216 1.00 1.03 H new ATOM 284 N VAL A 18 7.220 1.032 1.925 1.00 0.27 N ATOM 285 CA VAL A 18 6.299 1.373 0.867 1.00 0.27 C ATOM 286 C VAL A 18 5.005 0.569 1.007 1.00 0.29 C ATOM 287 O VAL A 18 3.926 1.022 0.633 1.00 0.32 O ATOM 288 CB VAL A 18 6.930 1.169 -0.513 1.00 0.25 C ATOM 289 CG1 VAL A 18 5.972 1.622 -1.597 1.00 0.29 C ATOM 290 CG2 VAL A 18 8.233 1.947 -0.601 1.00 0.27 C ATOM 0 H VAL A 18 8.011 0.456 1.637 1.00 0.27 H new ATOM 0 HA VAL A 18 6.057 2.432 0.958 1.00 0.27 H new ATOM 0 HB VAL A 18 7.140 0.109 -0.657 1.00 0.25 H new ATOM 0 HG11 VAL A 18 6.431 1.472 -2.574 1.00 0.29 H new ATOM 0 HG12 VAL A 18 5.052 1.041 -1.536 1.00 0.29 H new ATOM 0 HG13 VAL A 18 5.743 2.679 -1.462 1.00 0.29 H new ATOM 0 HG21 VAL A 18 8.679 1.799 -1.584 1.00 0.27 H new ATOM 0 HG22 VAL A 18 8.034 3.008 -0.448 1.00 0.27 H new ATOM 0 HG23 VAL A 18 8.921 1.592 0.166 1.00 0.27 H new ATOM 300 N ASP A 19 5.136 -0.607 1.603 1.00 0.29 N ATOM 301 CA ASP A 19 4.003 -1.497 1.854 1.00 0.32 C ATOM 302 C ASP A 19 3.050 -0.866 2.858 1.00 0.33 C ATOM 303 O ASP A 19 1.857 -0.714 2.593 1.00 0.37 O ATOM 304 CB ASP A 19 4.514 -2.835 2.401 1.00 0.35 C ATOM 305 CG ASP A 19 3.441 -3.902 2.498 1.00 0.50 C ATOM 306 OD1 ASP A 19 2.543 -3.785 3.354 1.00 0.85 O ATOM 307 OD2 ASP A 19 3.510 -4.881 1.726 1.00 0.88 O ATOM 0 H ASP A 19 6.030 -0.975 1.928 1.00 0.29 H new ATOM 0 HA ASP A 19 3.470 -1.664 0.918 1.00 0.32 H new ATOM 0 HB2 ASP A 19 5.317 -3.197 1.759 1.00 0.35 H new ATOM 0 HB3 ASP A 19 4.944 -2.673 3.389 1.00 0.35 H new ATOM 312 N LEU A 20 3.599 -0.484 4.008 1.00 0.33 N ATOM 313 CA LEU A 20 2.812 0.120 5.075 1.00 0.36 C ATOM 314 C LEU A 20 2.156 1.410 4.606 1.00 0.35 C ATOM 315 O LEU A 20 0.993 1.666 4.919 1.00 0.37 O ATOM 316 CB LEU A 20 3.690 0.392 6.297 1.00 0.38 C ATOM 317 CG LEU A 20 4.239 -0.856 6.992 1.00 1.09 C ATOM 318 CD1 LEU A 20 5.179 -0.467 8.121 1.00 1.86 C ATOM 319 CD2 LEU A 20 3.105 -1.717 7.521 1.00 1.85 C ATOM 0 H LEU A 20 4.591 -0.583 4.224 1.00 0.33 H new ATOM 0 HA LEU A 20 2.026 -0.583 5.353 1.00 0.36 H new ATOM 0 HB2 LEU A 20 4.529 1.017 5.991 1.00 0.38 H new ATOM 0 HB3 LEU A 20 3.111 0.967 7.020 1.00 0.38 H new ATOM 0 HG LEU A 20 4.799 -1.437 6.259 1.00 1.09 H new ATOM 0 HD11 LEU A 20 5.560 -1.367 8.604 1.00 1.86 H new ATOM 0 HD12 LEU A 20 6.012 0.109 7.719 1.00 1.86 H new ATOM 0 HD13 LEU A 20 4.640 0.136 8.852 1.00 1.86 H new ATOM 0 HD21 LEU A 20 3.516 -2.599 8.012 1.00 1.85 H new ATOM 0 HD22 LEU A 20 2.517 -1.144 8.238 1.00 1.85 H new ATOM 0 HD23 LEU A 20 2.467 -2.026 6.693 1.00 1.85 H new ATOM 331 N ALA A 21 2.896 2.216 3.853 1.00 0.34 N ATOM 332 CA ALA A 21 2.354 3.459 3.317 1.00 0.36 C ATOM 333 C ALA A 21 1.168 3.191 2.396 1.00 0.34 C ATOM 334 O ALA A 21 0.125 3.838 2.506 1.00 0.35 O ATOM 335 CB ALA A 21 3.435 4.219 2.575 1.00 0.40 C ATOM 0 H ALA A 21 3.867 2.033 3.601 1.00 0.34 H new ATOM 0 HA ALA A 21 2.000 4.065 4.152 1.00 0.36 H new ATOM 0 HB1 ALA A 21 3.021 5.146 2.178 1.00 0.40 H new ATOM 0 HB2 ALA A 21 4.252 4.450 3.259 1.00 0.40 H new ATOM 0 HB3 ALA A 21 3.811 3.609 1.754 1.00 0.40 H new ATOM 341 N ALA A 22 1.329 2.218 1.499 1.00 0.33 N ATOM 342 CA ALA A 22 0.280 1.864 0.548 1.00 0.33 C ATOM 343 C ALA A 22 -0.934 1.286 1.264 1.00 0.30 C ATOM 344 O ALA A 22 -2.071 1.435 0.811 1.00 0.30 O ATOM 345 CB ALA A 22 0.812 0.875 -0.474 1.00 0.36 C ATOM 0 H ALA A 22 2.179 1.661 1.413 1.00 0.33 H new ATOM 0 HA ALA A 22 -0.033 2.771 0.032 1.00 0.33 H new ATOM 0 HB1 ALA A 22 0.021 0.618 -1.178 1.00 0.36 H new ATOM 0 HB2 ALA A 22 1.647 1.323 -1.014 1.00 0.36 H new ATOM 0 HB3 ALA A 22 1.151 -0.027 0.035 1.00 0.36 H new ATOM 351 N ALA A 23 -0.693 0.656 2.402 1.00 0.31 N ATOM 352 CA ALA A 23 -1.761 0.074 3.183 1.00 0.30 C ATOM 353 C ALA A 23 -2.534 1.185 3.837 1.00 0.30 C ATOM 354 O ALA A 23 -3.771 1.185 3.883 1.00 0.27 O ATOM 355 CB ALA A 23 -1.193 -0.841 4.247 1.00 0.32 C ATOM 0 H ALA A 23 0.237 0.537 2.803 1.00 0.31 H new ATOM 0 HA ALA A 23 -2.413 -0.510 2.533 1.00 0.30 H new ATOM 0 HB1 ALA A 23 -2.008 -1.273 4.828 1.00 0.32 H new ATOM 0 HB2 ALA A 23 -0.622 -1.640 3.773 1.00 0.32 H new ATOM 0 HB3 ALA A 23 -0.540 -0.270 4.907 1.00 0.32 H new ATOM 361 N GLY A 24 -1.769 2.159 4.286 1.00 0.35 N ATOM 362 CA GLY A 24 -2.307 3.253 5.021 1.00 0.41 C ATOM 363 C GLY A 24 -3.195 4.126 4.165 1.00 0.39 C ATOM 364 O GLY A 24 -4.293 4.505 4.577 1.00 0.40 O ATOM 0 H GLY A 24 -0.760 2.202 4.145 1.00 0.35 H new ATOM 0 HA2 GLY A 24 -2.879 2.875 5.869 1.00 0.41 H new ATOM 0 HA3 GLY A 24 -1.493 3.852 5.428 1.00 0.41 H new ATOM 368 N VAL A 25 -2.723 4.431 2.961 1.00 0.40 N ATOM 369 CA VAL A 25 -3.482 5.256 2.034 1.00 0.43 C ATOM 370 C VAL A 25 -4.691 4.511 1.480 1.00 0.35 C ATOM 371 O VAL A 25 -5.736 5.114 1.269 1.00 0.34 O ATOM 372 CB VAL A 25 -2.611 5.785 0.872 1.00 0.58 C ATOM 373 CG1 VAL A 25 -1.615 6.813 1.383 1.00 1.21 C ATOM 374 CG2 VAL A 25 -1.887 4.656 0.167 1.00 1.00 C ATOM 0 H VAL A 25 -1.819 4.119 2.606 1.00 0.40 H new ATOM 0 HA VAL A 25 -3.833 6.113 2.608 1.00 0.43 H new ATOM 0 HB VAL A 25 -3.272 6.262 0.149 1.00 0.58 H new ATOM 0 HG11 VAL A 25 -1.009 7.176 0.553 1.00 1.21 H new ATOM 0 HG12 VAL A 25 -2.152 7.648 1.833 1.00 1.21 H new ATOM 0 HG13 VAL A 25 -0.968 6.353 2.130 1.00 1.21 H new ATOM 0 HG21 VAL A 25 -1.283 5.062 -0.645 1.00 1.00 H new ATOM 0 HG22 VAL A 25 -1.241 4.139 0.876 1.00 1.00 H new ATOM 0 HG23 VAL A 25 -2.615 3.954 -0.238 1.00 1.00 H new ATOM 384 N ALA A 26 -4.549 3.208 1.232 1.00 0.36 N ATOM 385 CA ALA A 26 -5.682 2.396 0.800 1.00 0.40 C ATOM 386 C ALA A 26 -6.863 2.533 1.760 1.00 0.37 C ATOM 387 O ALA A 26 -7.979 2.868 1.341 1.00 0.46 O ATOM 388 CB ALA A 26 -5.272 0.939 0.672 1.00 0.46 C ATOM 0 H ALA A 26 -3.670 2.699 1.322 1.00 0.36 H new ATOM 0 HA ALA A 26 -6.000 2.760 -0.177 1.00 0.40 H new ATOM 0 HB1 ALA A 26 -6.128 0.347 0.349 1.00 0.46 H new ATOM 0 HB2 ALA A 26 -4.471 0.849 -0.062 1.00 0.46 H new ATOM 0 HB3 ALA A 26 -4.922 0.573 1.637 1.00 0.46 H new ATOM 394 N PHE A 27 -6.612 2.294 3.048 1.00 0.32 N ATOM 395 CA PHE A 27 -7.659 2.430 4.057 1.00 0.39 C ATOM 396 C PHE A 27 -8.146 3.870 4.123 1.00 0.46 C ATOM 397 O PHE A 27 -9.347 4.136 4.059 1.00 0.70 O ATOM 398 CB PHE A 27 -7.157 2.011 5.441 1.00 0.43 C ATOM 399 CG PHE A 27 -6.737 0.572 5.544 1.00 0.54 C ATOM 400 CD1 PHE A 27 -7.541 -0.432 5.026 1.00 1.08 C ATOM 401 CD2 PHE A 27 -5.536 0.223 6.140 1.00 1.03 C ATOM 402 CE1 PHE A 27 -7.160 -1.756 5.107 1.00 1.18 C ATOM 403 CE2 PHE A 27 -5.150 -1.099 6.221 1.00 1.17 C ATOM 404 CZ PHE A 27 -5.958 -2.084 5.768 1.00 0.93 C ATOM 0 H PHE A 27 -5.703 2.009 3.413 1.00 0.32 H new ATOM 0 HA PHE A 27 -8.480 1.774 3.766 1.00 0.39 H new ATOM 0 HB2 PHE A 27 -6.312 2.643 5.713 1.00 0.43 H new ATOM 0 HB3 PHE A 27 -7.944 2.199 6.171 1.00 0.43 H new ATOM 0 HD1 PHE A 27 -8.477 -0.175 4.553 1.00 1.08 H new ATOM 0 HD2 PHE A 27 -4.896 0.993 6.545 1.00 1.03 H new ATOM 0 HE1 PHE A 27 -7.774 -2.530 4.670 1.00 1.18 H new ATOM 0 HE2 PHE A 27 -4.192 -1.350 6.651 1.00 1.17 H new ATOM 0 HZ PHE A 27 -5.684 -3.119 5.912 1.00 0.93 H new ATOM 414 N LYS A 28 -7.189 4.781 4.274 1.00 0.39 N ATOM 415 CA LYS A 28 -7.467 6.214 4.330 1.00 0.49 C ATOM 416 C LYS A 28 -8.425 6.651 3.230 1.00 0.53 C ATOM 417 O LYS A 28 -9.521 7.133 3.520 1.00 0.72 O ATOM 418 CB LYS A 28 -6.159 6.998 4.237 1.00 0.52 C ATOM 419 CG LYS A 28 -6.023 8.077 5.298 1.00 0.73 C ATOM 420 CD LYS A 28 -6.099 7.500 6.706 1.00 1.40 C ATOM 421 CE LYS A 28 -4.949 6.546 6.997 1.00 1.99 C ATOM 422 NZ LYS A 28 -3.626 7.224 6.933 1.00 2.26 N ATOM 0 H LYS A 28 -6.200 4.548 4.361 1.00 0.39 H new ATOM 0 HA LYS A 28 -7.951 6.424 5.284 1.00 0.49 H new ATOM 0 HB2 LYS A 28 -5.322 6.305 4.325 1.00 0.52 H new ATOM 0 HB3 LYS A 28 -6.089 7.458 3.251 1.00 0.52 H new ATOM 0 HG2 LYS A 28 -5.073 8.596 5.169 1.00 0.73 H new ATOM 0 HG3 LYS A 28 -6.812 8.818 5.166 1.00 0.73 H new ATOM 0 HD2 LYS A 28 -6.087 8.313 7.432 1.00 1.40 H new ATOM 0 HD3 LYS A 28 -7.046 6.975 6.831 1.00 1.40 H new ATOM 0 HE2 LYS A 28 -5.084 6.109 7.986 1.00 1.99 H new ATOM 0 HE3 LYS A 28 -4.970 5.725 6.280 1.00 1.99 H new ATOM 0 HZ1 LYS A 28 -2.891 6.586 7.300 1.00 2.26 H new ATOM 0 HZ2 LYS A 28 -3.409 7.470 5.946 1.00 2.26 H new ATOM 0 HZ3 LYS A 28 -3.652 8.090 7.508 1.00 2.26 H new ATOM 436 N GLU A 29 -8.040 6.425 1.986 1.00 0.51 N ATOM 437 CA GLU A 29 -8.797 6.908 0.858 1.00 0.72 C ATOM 438 C GLU A 29 -10.191 6.294 0.821 1.00 0.83 C ATOM 439 O GLU A 29 -11.202 6.994 1.015 1.00 1.02 O ATOM 440 CB GLU A 29 -8.059 6.534 -0.422 1.00 0.85 C ATOM 441 CG GLU A 29 -8.593 7.242 -1.640 1.00 1.25 C ATOM 442 CD GLU A 29 -8.136 6.611 -2.940 1.00 1.49 C ATOM 443 OE1 GLU A 29 -6.958 6.771 -3.315 1.00 2.07 O ATOM 444 OE2 GLU A 29 -8.966 5.957 -3.604 1.00 1.60 O ATOM 0 H GLU A 29 -7.199 5.905 1.737 1.00 0.51 H new ATOM 0 HA GLU A 29 -8.901 7.989 0.948 1.00 0.72 H new ATOM 0 HB2 GLU A 29 -7.001 6.770 -0.307 1.00 0.85 H new ATOM 0 HB3 GLU A 29 -8.131 5.457 -0.574 1.00 0.85 H new ATOM 0 HG2 GLU A 29 -9.682 7.241 -1.605 1.00 1.25 H new ATOM 0 HG3 GLU A 29 -8.274 8.284 -1.617 1.00 1.25 H new ATOM 451 N ARG A 30 -10.217 4.967 0.694 1.00 0.75 N ATOM 452 CA ARG A 30 -11.434 4.242 0.359 1.00 0.92 C ATOM 453 C ARG A 30 -12.454 4.345 1.476 1.00 1.01 C ATOM 454 O ARG A 30 -13.654 4.443 1.226 1.00 1.17 O ATOM 455 CB ARG A 30 -11.088 2.769 0.075 1.00 0.95 C ATOM 456 CG ARG A 30 -12.162 1.974 -0.669 1.00 1.25 C ATOM 457 CD ARG A 30 -13.337 1.591 0.222 1.00 1.86 C ATOM 458 NE ARG A 30 -14.316 0.759 -0.480 1.00 2.39 N ATOM 459 CZ ARG A 30 -15.638 0.939 -0.405 1.00 2.99 C ATOM 460 NH1 ARG A 30 -16.135 1.928 0.325 1.00 3.23 N ATOM 461 NH2 ARG A 30 -16.462 0.126 -1.055 1.00 3.68 N ATOM 0 H ARG A 30 -9.399 4.371 0.820 1.00 0.75 H new ATOM 0 HA ARG A 30 -11.876 4.687 -0.532 1.00 0.92 H new ATOM 0 HB2 ARG A 30 -10.167 2.736 -0.507 1.00 0.95 H new ATOM 0 HB3 ARG A 30 -10.884 2.272 1.023 1.00 0.95 H new ATOM 0 HG2 ARG A 30 -12.527 2.564 -1.510 1.00 1.25 H new ATOM 0 HG3 ARG A 30 -11.716 1.070 -1.083 1.00 1.25 H new ATOM 0 HD2 ARG A 30 -12.968 1.055 1.096 1.00 1.86 H new ATOM 0 HD3 ARG A 30 -13.825 2.495 0.585 1.00 1.86 H new ATOM 0 HE ARG A 30 -13.968 -0.004 -1.061 1.00 2.39 H new ATOM 0 HH11 ARG A 30 -15.508 2.553 0.831 1.00 3.23 H new ATOM 0 HH12 ARG A 30 -17.144 2.063 0.381 1.00 3.23 H new ATOM 0 HH21 ARG A 30 -16.087 -0.640 -1.615 1.00 3.68 H new ATOM 0 HH22 ARG A 30 -17.470 0.267 -0.995 1.00 3.68 H new ATOM 475 N TYR A 31 -11.979 4.342 2.703 1.00 0.98 N ATOM 476 CA TYR A 31 -12.870 4.228 3.830 1.00 1.16 C ATOM 477 C TYR A 31 -13.279 5.560 4.419 1.00 1.45 C ATOM 478 O TYR A 31 -14.407 5.680 4.895 1.00 1.82 O ATOM 479 CB TYR A 31 -12.271 3.323 4.896 1.00 1.06 C ATOM 480 CG TYR A 31 -12.421 1.872 4.530 1.00 0.98 C ATOM 481 CD1 TYR A 31 -13.666 1.287 4.366 1.00 1.52 C ATOM 482 CD2 TYR A 31 -11.294 1.079 4.385 1.00 0.84 C ATOM 483 CE1 TYR A 31 -13.781 -0.056 4.062 1.00 1.59 C ATOM 484 CE2 TYR A 31 -11.398 -0.257 4.078 1.00 0.92 C ATOM 485 CZ TYR A 31 -12.750 -0.779 3.791 1.00 1.15 C ATOM 486 OH TYR A 31 -12.757 -2.157 3.616 1.00 1.31 O ATOM 0 H TYR A 31 -10.990 4.417 2.941 1.00 0.98 H new ATOM 0 HA TYR A 31 -13.787 3.777 3.449 1.00 1.16 H new ATOM 0 HB2 TYR A 31 -11.215 3.560 5.026 1.00 1.06 H new ATOM 0 HB3 TYR A 31 -12.760 3.511 5.852 1.00 1.06 H new ATOM 0 HD1 TYR A 31 -14.557 1.887 4.477 1.00 1.52 H new ATOM 0 HD2 TYR A 31 -10.316 1.518 4.516 1.00 0.84 H new ATOM 0 HE1 TYR A 31 -14.760 -0.511 4.051 1.00 1.59 H new ATOM 0 HE2 TYR A 31 -10.529 -0.897 4.048 1.00 0.92 H new ATOM 0 HH TYR A 31 -13.626 -2.437 3.259 1.00 1.31 H new ATOM 496 N ASN A 32 -12.419 6.577 4.404 1.00 1.44 N ATOM 497 CA ASN A 32 -12.765 7.761 5.163 1.00 1.86 C ATOM 498 C ASN A 32 -11.966 9.016 4.819 1.00 1.63 C ATOM 499 O ASN A 32 -11.872 9.903 5.670 1.00 2.11 O ATOM 500 CB ASN A 32 -12.611 7.446 6.660 1.00 2.65 C ATOM 501 CG ASN A 32 -11.164 7.218 7.087 1.00 3.48 C ATOM 502 OD1 ASN A 32 -10.451 8.154 7.450 1.00 3.97 O ATOM 503 ND2 ASN A 32 -10.724 5.967 7.063 1.00 4.04 N ATOM 0 H ASN A 32 -11.530 6.604 3.904 1.00 1.44 H new ATOM 0 HA ASN A 32 -13.794 8.000 4.895 1.00 1.86 H new ATOM 0 HB2 ASN A 32 -13.028 8.268 7.241 1.00 2.65 H new ATOM 0 HB3 ASN A 32 -13.196 6.558 6.899 1.00 2.65 H new ATOM 0 HD21 ASN A 32 -9.768 5.757 7.351 1.00 4.04 H new ATOM 0 HD22 ASN A 32 -11.341 5.215 6.757 1.00 4.04 H new ATOM 510 N MET A 33 -11.451 9.176 3.596 1.00 1.33 N ATOM 511 CA MET A 33 -10.651 10.372 3.325 1.00 1.71 C ATOM 512 C MET A 33 -10.308 10.483 1.846 1.00 1.41 C ATOM 513 O MET A 33 -10.027 9.485 1.197 1.00 1.51 O ATOM 514 CB MET A 33 -9.365 10.350 4.165 1.00 2.55 C ATOM 515 CG MET A 33 -8.633 11.684 4.209 1.00 3.32 C ATOM 516 SD MET A 33 -9.620 13.004 4.950 1.00 4.25 S ATOM 517 CE MET A 33 -9.879 12.364 6.604 1.00 5.24 C ATOM 0 H MET A 33 -11.565 8.530 2.815 1.00 1.33 H new ATOM 0 HA MET A 33 -11.244 11.244 3.601 1.00 1.71 H new ATOM 0 HB2 MET A 33 -9.613 10.049 5.183 1.00 2.55 H new ATOM 0 HB3 MET A 33 -8.693 9.591 3.763 1.00 2.55 H new ATOM 0 HG2 MET A 33 -7.709 11.567 4.775 1.00 3.32 H new ATOM 0 HG3 MET A 33 -8.352 11.972 3.196 1.00 3.32 H new ATOM 0 HE1 MET A 33 -9.742 13.166 7.330 1.00 5.24 H new ATOM 0 HE2 MET A 33 -10.891 11.969 6.687 1.00 5.24 H new ATOM 0 HE3 MET A 33 -9.161 11.568 6.803 1.00 5.24 H new ATOM 527 N PRO A 34 -10.353 11.701 1.277 1.00 1.34 N ATOM 528 CA PRO A 34 -9.876 11.960 -0.089 1.00 1.43 C ATOM 529 C PRO A 34 -8.348 11.855 -0.186 1.00 1.29 C ATOM 530 O PRO A 34 -7.682 12.704 -0.788 1.00 1.91 O ATOM 531 CB PRO A 34 -10.337 13.399 -0.372 1.00 1.79 C ATOM 532 CG PRO A 34 -11.311 13.733 0.709 1.00 1.69 C ATOM 533 CD PRO A 34 -10.906 12.914 1.896 1.00 1.49 C ATOM 0 HA PRO A 34 -10.265 11.235 -0.804 1.00 1.43 H new ATOM 0 HB2 PRO A 34 -9.493 14.089 -0.365 1.00 1.79 H new ATOM 0 HB3 PRO A 34 -10.802 13.475 -1.355 1.00 1.79 H new ATOM 0 HG2 PRO A 34 -11.285 14.797 0.942 1.00 1.69 H new ATOM 0 HG3 PRO A 34 -12.330 13.498 0.402 1.00 1.69 H new ATOM 0 HD2 PRO A 34 -10.167 13.429 2.510 1.00 1.49 H new ATOM 0 HD3 PRO A 34 -11.755 12.688 2.541 1.00 1.49 H new ATOM 541 N VAL A 35 -7.813 10.799 0.408 1.00 0.78 N ATOM 542 CA VAL A 35 -6.385 10.543 0.444 1.00 0.60 C ATOM 543 C VAL A 35 -5.914 10.014 -0.904 1.00 0.73 C ATOM 544 O VAL A 35 -6.214 8.893 -1.291 1.00 1.16 O ATOM 545 CB VAL A 35 -6.053 9.578 1.618 1.00 0.70 C ATOM 546 CG1 VAL A 35 -4.933 8.608 1.292 1.00 1.25 C ATOM 547 CG2 VAL A 35 -5.692 10.389 2.848 1.00 1.38 C ATOM 0 H VAL A 35 -8.368 10.088 0.884 1.00 0.78 H new ATOM 0 HA VAL A 35 -5.844 11.471 0.626 1.00 0.60 H new ATOM 0 HB VAL A 35 -6.943 8.976 1.803 1.00 0.70 H new ATOM 0 HG11 VAL A 35 -4.749 7.962 2.151 1.00 1.25 H new ATOM 0 HG12 VAL A 35 -5.218 7.999 0.434 1.00 1.25 H new ATOM 0 HG13 VAL A 35 -4.026 9.165 1.056 1.00 1.25 H new ATOM 0 HG21 VAL A 35 -5.459 9.715 3.673 1.00 1.38 H new ATOM 0 HG22 VAL A 35 -4.824 11.012 2.631 1.00 1.38 H new ATOM 0 HG23 VAL A 35 -6.534 11.024 3.125 1.00 1.38 H new ATOM 557 N ILE A 36 -5.204 10.853 -1.642 1.00 0.73 N ATOM 558 CA ILE A 36 -4.788 10.501 -2.987 1.00 0.96 C ATOM 559 C ILE A 36 -3.588 9.565 -2.954 1.00 0.82 C ATOM 560 O ILE A 36 -2.441 10.012 -2.862 1.00 0.79 O ATOM 561 CB ILE A 36 -4.455 11.756 -3.829 1.00 1.32 C ATOM 562 CG1 ILE A 36 -5.687 12.653 -3.961 1.00 1.56 C ATOM 563 CG2 ILE A 36 -3.931 11.379 -5.210 1.00 1.57 C ATOM 564 CD1 ILE A 36 -6.877 11.975 -4.609 1.00 2.20 C ATOM 0 H ILE A 36 -4.906 11.778 -1.333 1.00 0.73 H new ATOM 0 HA ILE A 36 -5.626 9.988 -3.460 1.00 0.96 H new ATOM 0 HB ILE A 36 -3.669 12.304 -3.309 1.00 1.32 H new ATOM 0 HG12 ILE A 36 -5.977 13.003 -2.970 1.00 1.56 H new ATOM 0 HG13 ILE A 36 -5.421 13.534 -4.545 1.00 1.56 H new ATOM 0 HG21 ILE A 36 -3.707 12.285 -5.774 1.00 1.57 H new ATOM 0 HG22 ILE A 36 -3.024 10.784 -5.105 1.00 1.57 H new ATOM 0 HG23 ILE A 36 -4.686 10.799 -5.740 1.00 1.57 H new ATOM 0 HD11 ILE A 36 -7.709 12.677 -4.666 1.00 2.20 H new ATOM 0 HD12 ILE A 36 -6.608 11.649 -5.614 1.00 2.20 H new ATOM 0 HD13 ILE A 36 -7.172 11.110 -4.014 1.00 2.20 H new ATOM 576 N ALA A 37 -3.871 8.265 -2.960 1.00 0.82 N ATOM 577 CA ALA A 37 -2.840 7.234 -3.032 1.00 0.81 C ATOM 578 C ALA A 37 -1.781 7.541 -4.090 1.00 0.90 C ATOM 579 O ALA A 37 -0.591 7.368 -3.841 1.00 0.79 O ATOM 580 CB ALA A 37 -3.477 5.881 -3.304 1.00 1.04 C ATOM 0 H ALA A 37 -4.821 7.897 -2.915 1.00 0.82 H new ATOM 0 HA ALA A 37 -2.333 7.214 -2.067 1.00 0.81 H new ATOM 0 HB1 ALA A 37 -2.701 5.117 -3.356 1.00 1.04 H new ATOM 0 HB2 ALA A 37 -4.172 5.638 -2.500 1.00 1.04 H new ATOM 0 HB3 ALA A 37 -4.016 5.916 -4.251 1.00 1.04 H new ATOM 586 N GLU A 38 -2.210 8.009 -5.263 1.00 1.18 N ATOM 587 CA GLU A 38 -1.274 8.340 -6.341 1.00 1.35 C ATOM 588 C GLU A 38 -0.268 9.402 -5.893 1.00 1.26 C ATOM 589 O GLU A 38 0.914 9.335 -6.223 1.00 1.29 O ATOM 590 CB GLU A 38 -2.023 8.841 -7.581 1.00 1.71 C ATOM 591 CG GLU A 38 -2.958 7.818 -8.200 1.00 2.03 C ATOM 592 CD GLU A 38 -3.537 8.298 -9.516 1.00 2.46 C ATOM 593 OE1 GLU A 38 -4.446 9.160 -9.500 1.00 2.74 O ATOM 594 OE2 GLU A 38 -3.110 7.799 -10.576 1.00 2.71 O ATOM 0 H GLU A 38 -3.192 8.167 -5.491 1.00 1.18 H new ATOM 0 HA GLU A 38 -0.735 7.427 -6.593 1.00 1.35 H new ATOM 0 HB2 GLU A 38 -2.599 9.726 -7.311 1.00 1.71 H new ATOM 0 HB3 GLU A 38 -1.295 9.151 -8.330 1.00 1.71 H new ATOM 0 HG2 GLU A 38 -2.418 6.885 -8.361 1.00 2.03 H new ATOM 0 HG3 GLU A 38 -3.769 7.602 -7.505 1.00 2.03 H new ATOM 601 N ALA A 39 -0.735 10.370 -5.123 1.00 1.23 N ATOM 602 CA ALA A 39 0.121 11.465 -4.684 1.00 1.29 C ATOM 603 C ALA A 39 0.957 11.061 -3.481 1.00 1.09 C ATOM 604 O ALA A 39 2.030 11.614 -3.259 1.00 1.19 O ATOM 605 CB ALA A 39 -0.697 12.710 -4.381 1.00 1.45 C ATOM 0 H ALA A 39 -1.697 10.423 -4.789 1.00 1.23 H new ATOM 0 HA ALA A 39 0.803 11.700 -5.501 1.00 1.29 H new ATOM 0 HB1 ALA A 39 -0.033 13.511 -4.056 1.00 1.45 H new ATOM 0 HB2 ALA A 39 -1.230 13.023 -5.279 1.00 1.45 H new ATOM 0 HB3 ALA A 39 -1.415 12.490 -3.591 1.00 1.45 H new ATOM 611 N VAL A 40 0.473 10.130 -2.672 1.00 0.85 N ATOM 612 CA VAL A 40 1.323 9.524 -1.665 1.00 0.71 C ATOM 613 C VAL A 40 2.427 8.722 -2.346 1.00 0.63 C ATOM 614 O VAL A 40 3.565 8.679 -1.877 1.00 0.65 O ATOM 615 CB VAL A 40 0.512 8.641 -0.711 1.00 0.58 C ATOM 616 CG1 VAL A 40 1.409 8.061 0.374 1.00 1.14 C ATOM 617 CG2 VAL A 40 -0.612 9.467 -0.101 1.00 0.98 C ATOM 0 H VAL A 40 -0.486 9.784 -2.693 1.00 0.85 H new ATOM 0 HA VAL A 40 1.775 10.315 -1.066 1.00 0.71 H new ATOM 0 HB VAL A 40 0.082 7.807 -1.266 1.00 0.58 H new ATOM 0 HG11 VAL A 40 0.815 7.437 1.042 1.00 1.14 H new ATOM 0 HG12 VAL A 40 2.192 7.458 -0.085 1.00 1.14 H new ATOM 0 HG13 VAL A 40 1.863 8.872 0.943 1.00 1.14 H new ATOM 0 HG21 VAL A 40 -1.193 8.844 0.579 1.00 0.98 H new ATOM 0 HG22 VAL A 40 -0.189 10.308 0.449 1.00 0.98 H new ATOM 0 HG23 VAL A 40 -1.260 9.841 -0.894 1.00 0.98 H new ATOM 627 N GLU A 41 2.079 8.115 -3.479 1.00 0.67 N ATOM 628 CA GLU A 41 3.060 7.467 -4.336 1.00 0.70 C ATOM 629 C GLU A 41 4.113 8.484 -4.767 1.00 0.78 C ATOM 630 O GLU A 41 5.302 8.167 -4.813 1.00 0.72 O ATOM 631 CB GLU A 41 2.377 6.854 -5.562 1.00 0.88 C ATOM 632 CG GLU A 41 3.326 6.166 -6.527 1.00 1.01 C ATOM 633 CD GLU A 41 2.643 5.770 -7.821 1.00 1.29 C ATOM 634 OE1 GLU A 41 2.616 6.586 -8.765 1.00 1.75 O ATOM 635 OE2 GLU A 41 2.133 4.634 -7.906 1.00 1.41 O ATOM 0 H GLU A 41 1.120 8.060 -3.823 1.00 0.67 H new ATOM 0 HA GLU A 41 3.545 6.665 -3.779 1.00 0.70 H new ATOM 0 HB2 GLU A 41 1.633 6.132 -5.226 1.00 0.88 H new ATOM 0 HB3 GLU A 41 1.841 7.639 -6.095 1.00 0.88 H new ATOM 0 HG2 GLU A 41 4.161 6.831 -6.748 1.00 1.01 H new ATOM 0 HG3 GLU A 41 3.743 5.278 -6.052 1.00 1.01 H new ATOM 642 N ARG A 42 3.668 9.711 -5.083 1.00 1.04 N ATOM 643 CA ARG A 42 4.589 10.816 -5.368 1.00 1.20 C ATOM 644 C ARG A 42 5.713 10.932 -4.334 1.00 1.08 C ATOM 645 O ARG A 42 6.862 11.197 -4.688 1.00 1.12 O ATOM 646 CB ARG A 42 3.851 12.160 -5.424 1.00 1.56 C ATOM 647 CG ARG A 42 3.414 12.594 -6.815 1.00 1.84 C ATOM 648 CD ARG A 42 2.381 11.656 -7.405 1.00 1.95 C ATOM 649 NE ARG A 42 1.172 12.360 -7.831 1.00 1.93 N ATOM 650 CZ ARG A 42 0.275 11.842 -8.667 1.00 2.25 C ATOM 651 NH1 ARG A 42 0.509 10.673 -9.247 1.00 2.86 N ATOM 652 NH2 ARG A 42 -0.843 12.499 -8.939 1.00 2.43 N ATOM 0 H ARG A 42 2.681 9.959 -5.147 1.00 1.04 H new ATOM 0 HA ARG A 42 5.026 10.585 -6.339 1.00 1.20 H new ATOM 0 HB2 ARG A 42 2.970 12.101 -4.784 1.00 1.56 H new ATOM 0 HB3 ARG A 42 4.498 12.931 -5.005 1.00 1.56 H new ATOM 0 HG2 ARG A 42 3.003 13.602 -6.767 1.00 1.84 H new ATOM 0 HG3 ARG A 42 4.283 12.635 -7.472 1.00 1.84 H new ATOM 0 HD2 ARG A 42 2.814 11.133 -8.258 1.00 1.95 H new ATOM 0 HD3 ARG A 42 2.117 10.899 -6.667 1.00 1.95 H new ATOM 0 HE ARG A 42 1.007 13.299 -7.468 1.00 1.93 H new ATOM 0 HH11 ARG A 42 1.376 10.172 -9.052 1.00 2.86 H new ATOM 0 HH12 ARG A 42 -0.178 10.275 -9.888 1.00 2.86 H new ATOM 0 HH21 ARG A 42 -1.019 13.406 -8.507 1.00 2.43 H new ATOM 0 HH22 ARG A 42 -1.527 12.098 -9.580 1.00 2.43 H new ATOM 666 N GLU A 43 5.388 10.711 -3.062 1.00 1.02 N ATOM 667 CA GLU A 43 6.351 10.923 -1.985 1.00 1.15 C ATOM 668 C GLU A 43 7.162 9.662 -1.692 1.00 1.03 C ATOM 669 O GLU A 43 8.244 9.735 -1.108 1.00 1.43 O ATOM 670 CB GLU A 43 5.647 11.381 -0.703 1.00 1.38 C ATOM 671 CG GLU A 43 4.896 12.693 -0.851 1.00 1.70 C ATOM 672 CD GLU A 43 4.437 13.260 0.478 1.00 2.14 C ATOM 673 OE1 GLU A 43 3.377 12.839 0.984 1.00 2.63 O ATOM 674 OE2 GLU A 43 5.144 14.131 1.031 1.00 2.40 O ATOM 0 H GLU A 43 4.471 10.387 -2.754 1.00 1.02 H new ATOM 0 HA GLU A 43 7.034 11.703 -2.323 1.00 1.15 H new ATOM 0 HB2 GLU A 43 4.948 10.607 -0.387 1.00 1.38 H new ATOM 0 HB3 GLU A 43 6.388 11.485 0.090 1.00 1.38 H new ATOM 0 HG2 GLU A 43 5.538 13.420 -1.349 1.00 1.70 H new ATOM 0 HG3 GLU A 43 4.029 12.540 -1.494 1.00 1.70 H new ATOM 681 N GLN A 44 6.650 8.513 -2.098 1.00 0.74 N ATOM 682 CA GLN A 44 7.300 7.245 -1.789 1.00 0.80 C ATOM 683 C GLN A 44 8.388 6.918 -2.803 1.00 0.65 C ATOM 684 O GLN A 44 8.292 7.293 -3.972 1.00 0.70 O ATOM 685 CB GLN A 44 6.278 6.110 -1.730 1.00 0.97 C ATOM 686 CG GLN A 44 5.342 6.200 -0.538 1.00 1.65 C ATOM 687 CD GLN A 44 6.084 6.276 0.781 1.00 2.74 C ATOM 688 OE1 GLN A 44 6.397 5.124 1.352 1.00 3.44 O flip ATOM 689 NE2 GLN A 44 6.382 7.362 1.279 1.00 3.29 N flip ATOM 0 H GLN A 44 5.790 8.429 -2.640 1.00 0.74 H new ATOM 0 HA GLN A 44 7.767 7.347 -0.809 1.00 0.80 H new ATOM 0 HB2 GLN A 44 5.688 6.115 -2.646 1.00 0.97 H new ATOM 0 HB3 GLN A 44 6.806 5.157 -1.696 1.00 0.97 H new ATOM 0 HG2 GLN A 44 4.707 7.080 -0.645 1.00 1.65 H new ATOM 0 HG3 GLN A 44 4.684 5.331 -0.531 1.00 1.65 H new ATOM 0 HE21 GLN A 44 6.122 8.228 0.807 1.00 3.29 H new ATOM 0 HE22 GLN A 44 6.889 7.396 2.164 1.00 3.29 H new ATOM 698 N PRO A 45 9.452 6.228 -2.357 1.00 0.69 N ATOM 699 CA PRO A 45 10.554 5.814 -3.226 1.00 0.75 C ATOM 700 C PRO A 45 10.086 4.945 -4.390 1.00 0.63 C ATOM 701 O PRO A 45 9.371 3.955 -4.201 1.00 0.61 O ATOM 702 CB PRO A 45 11.482 5.011 -2.302 1.00 0.96 C ATOM 703 CG PRO A 45 10.668 4.697 -1.095 1.00 1.08 C ATOM 704 CD PRO A 45 9.678 5.817 -0.962 1.00 0.87 C ATOM 0 HA PRO A 45 11.039 6.675 -3.686 1.00 0.75 H new ATOM 0 HB2 PRO A 45 11.828 4.100 -2.790 1.00 0.96 H new ATOM 0 HB3 PRO A 45 12.368 5.588 -2.038 1.00 0.96 H new ATOM 0 HG2 PRO A 45 10.161 3.739 -1.205 1.00 1.08 H new ATOM 0 HG3 PRO A 45 11.297 4.625 -0.208 1.00 1.08 H new ATOM 0 HD2 PRO A 45 8.756 5.486 -0.485 1.00 0.87 H new ATOM 0 HD3 PRO A 45 10.073 6.635 -0.359 1.00 0.87 H new ATOM 712 N GLU A 46 10.501 5.330 -5.592 1.00 0.63 N ATOM 713 CA GLU A 46 10.164 4.603 -6.812 1.00 0.62 C ATOM 714 C GLU A 46 10.590 3.140 -6.739 1.00 0.52 C ATOM 715 O GLU A 46 10.034 2.291 -7.443 1.00 0.54 O ATOM 716 CB GLU A 46 10.806 5.277 -8.027 1.00 0.73 C ATOM 717 CG GLU A 46 10.634 4.489 -9.312 1.00 0.80 C ATOM 718 CD GLU A 46 11.078 5.258 -10.534 1.00 1.16 C ATOM 719 OE1 GLU A 46 10.316 6.127 -10.997 1.00 1.64 O ATOM 720 OE2 GLU A 46 12.181 4.987 -11.048 1.00 1.48 O ATOM 0 H GLU A 46 11.080 6.155 -5.749 1.00 0.63 H new ATOM 0 HA GLU A 46 9.079 4.627 -6.917 1.00 0.62 H new ATOM 0 HB2 GLU A 46 10.371 6.268 -8.156 1.00 0.73 H new ATOM 0 HB3 GLU A 46 11.870 5.418 -7.835 1.00 0.73 H new ATOM 0 HG2 GLU A 46 11.205 3.563 -9.244 1.00 0.80 H new ATOM 0 HG3 GLU A 46 9.586 4.210 -9.425 1.00 0.80 H new ATOM 727 N HIS A 47 11.567 2.855 -5.888 1.00 0.48 N ATOM 728 CA HIS A 47 12.044 1.495 -5.669 1.00 0.47 C ATOM 729 C HIS A 47 10.862 0.537 -5.475 1.00 0.35 C ATOM 730 O HIS A 47 10.908 -0.617 -5.900 1.00 0.43 O ATOM 731 CB HIS A 47 12.963 1.467 -4.437 1.00 0.56 C ATOM 732 CG HIS A 47 13.775 0.214 -4.283 1.00 0.71 C ATOM 733 ND1 HIS A 47 14.711 0.047 -3.284 1.00 1.18 N ATOM 734 CD2 HIS A 47 13.805 -0.923 -5.016 1.00 0.71 C ATOM 735 CE1 HIS A 47 15.288 -1.131 -3.418 1.00 1.22 C ATOM 736 NE2 HIS A 47 14.755 -1.740 -4.459 1.00 0.95 N ATOM 0 H HIS A 47 12.051 3.559 -5.331 1.00 0.48 H new ATOM 0 HA HIS A 47 12.606 1.169 -6.544 1.00 0.47 H new ATOM 0 HB2 HIS A 47 13.642 2.318 -4.489 1.00 0.56 H new ATOM 0 HB3 HIS A 47 12.353 1.599 -3.544 1.00 0.56 H new ATOM 0 HD1 HIS A 47 14.924 0.728 -2.555 1.00 1.18 H new ATOM 0 HD2 HIS A 47 13.195 -1.145 -5.879 1.00 0.71 H new ATOM 0 HE1 HIS A 47 16.065 -1.529 -2.783 1.00 1.22 H new ATOM 745 N LEU A 48 9.802 1.033 -4.842 1.00 0.25 N ATOM 746 CA LEU A 48 8.585 0.252 -4.666 1.00 0.21 C ATOM 747 C LEU A 48 7.374 1.016 -5.191 1.00 0.27 C ATOM 748 O LEU A 48 6.333 0.999 -4.565 1.00 0.31 O ATOM 749 CB LEU A 48 8.323 -0.093 -3.186 1.00 0.26 C ATOM 750 CG LEU A 48 9.274 -1.078 -2.495 1.00 0.27 C ATOM 751 CD1 LEU A 48 9.515 -2.300 -3.368 1.00 0.28 C ATOM 752 CD2 LEU A 48 10.564 -0.379 -2.147 1.00 0.26 C ATOM 0 H LEU A 48 9.763 1.971 -4.444 1.00 0.25 H new ATOM 0 HA LEU A 48 8.731 -0.671 -5.227 1.00 0.21 H new ATOM 0 HB2 LEU A 48 8.337 0.838 -2.619 1.00 0.26 H new ATOM 0 HB3 LEU A 48 7.313 -0.496 -3.111 1.00 0.26 H new ATOM 0 HG LEU A 48 8.815 -1.430 -1.571 1.00 0.27 H new ATOM 0 HD11 LEU A 48 10.192 -2.984 -2.857 1.00 0.28 H new ATOM 0 HD12 LEU A 48 8.567 -2.803 -3.559 1.00 0.28 H new ATOM 0 HD13 LEU A 48 9.958 -1.990 -4.314 1.00 0.28 H new ATOM 0 HD21 LEU A 48 11.238 -1.081 -1.656 1.00 0.26 H new ATOM 0 HD22 LEU A 48 11.032 -0.004 -3.057 1.00 0.26 H new ATOM 0 HD23 LEU A 48 10.357 0.454 -1.476 1.00 0.26 H new ATOM 764 N ARG A 49 7.487 1.691 -6.328 1.00 0.31 N ATOM 765 CA ARG A 49 6.327 2.392 -6.884 1.00 0.41 C ATOM 766 C ARG A 49 5.281 1.401 -7.382 1.00 0.41 C ATOM 767 O ARG A 49 4.107 1.487 -7.019 1.00 0.43 O ATOM 768 CB ARG A 49 6.720 3.354 -8.001 1.00 0.54 C ATOM 769 CG ARG A 49 6.930 4.775 -7.515 1.00 1.23 C ATOM 770 CD ARG A 49 7.155 5.730 -8.670 1.00 1.31 C ATOM 771 NE ARG A 49 6.004 5.792 -9.568 1.00 1.89 N ATOM 772 CZ ARG A 49 5.702 6.854 -10.311 1.00 2.35 C ATOM 773 NH1 ARG A 49 6.434 7.962 -10.230 1.00 2.52 N ATOM 774 NH2 ARG A 49 4.656 6.813 -11.124 1.00 3.17 N ATOM 0 H ARG A 49 8.345 1.770 -6.875 1.00 0.31 H new ATOM 0 HA ARG A 49 5.895 2.984 -6.077 1.00 0.41 H new ATOM 0 HB2 ARG A 49 7.636 2.999 -8.473 1.00 0.54 H new ATOM 0 HB3 ARG A 49 5.944 3.349 -8.767 1.00 0.54 H new ATOM 0 HG2 ARG A 49 6.061 5.096 -6.940 1.00 1.23 H new ATOM 0 HG3 ARG A 49 7.787 4.808 -6.842 1.00 1.23 H new ATOM 0 HD2 ARG A 49 7.363 6.726 -8.280 1.00 1.31 H new ATOM 0 HD3 ARG A 49 8.035 5.417 -9.232 1.00 1.31 H new ATOM 0 HE ARG A 49 5.397 4.974 -9.629 1.00 1.89 H new ATOM 0 HH11 ARG A 49 7.232 8.001 -9.596 1.00 2.52 H new ATOM 0 HH12 ARG A 49 6.197 8.773 -10.802 1.00 2.52 H new ATOM 0 HH21 ARG A 49 4.085 5.969 -11.179 1.00 3.17 H new ATOM 0 HH22 ARG A 49 4.422 7.625 -11.695 1.00 3.17 H new ATOM 788 N SER A 50 5.715 0.462 -8.212 1.00 0.42 N ATOM 789 CA SER A 50 4.849 -0.625 -8.658 1.00 0.44 C ATOM 790 C SER A 50 4.321 -1.401 -7.455 1.00 0.37 C ATOM 791 O SER A 50 3.176 -1.824 -7.431 1.00 0.36 O ATOM 792 CB SER A 50 5.620 -1.556 -9.591 1.00 0.48 C ATOM 793 OG SER A 50 6.857 -1.931 -9.010 1.00 1.37 O ATOM 0 H SER A 50 6.661 0.430 -8.591 1.00 0.42 H new ATOM 0 HA SER A 50 4.003 -0.205 -9.201 1.00 0.44 H new ATOM 0 HB2 SER A 50 5.025 -2.445 -9.799 1.00 0.48 H new ATOM 0 HB3 SER A 50 5.796 -1.060 -10.545 1.00 0.48 H new ATOM 0 HG SER A 50 7.337 -2.529 -9.620 1.00 1.37 H new ATOM 799 N TRP A 51 5.181 -1.551 -6.463 1.00 0.33 N ATOM 800 CA TRP A 51 4.858 -2.239 -5.215 1.00 0.28 C ATOM 801 C TRP A 51 3.853 -1.447 -4.384 1.00 0.29 C ATOM 802 O TRP A 51 2.910 -2.020 -3.839 1.00 0.30 O ATOM 803 CB TRP A 51 6.172 -2.477 -4.462 1.00 0.25 C ATOM 804 CG TRP A 51 6.097 -2.721 -2.992 1.00 0.23 C ATOM 805 CD1 TRP A 51 5.907 -1.840 -1.951 1.00 0.23 C ATOM 806 CD2 TRP A 51 6.351 -3.969 -2.411 1.00 0.23 C ATOM 807 NE1 TRP A 51 5.992 -2.514 -0.764 1.00 0.25 N ATOM 808 CE2 TRP A 51 6.267 -3.824 -1.026 1.00 0.24 C ATOM 809 CE3 TRP A 51 6.627 -5.207 -2.956 1.00 0.25 C ATOM 810 CZ2 TRP A 51 6.462 -4.884 -0.169 1.00 0.27 C ATOM 811 CZ3 TRP A 51 6.824 -6.259 -2.121 1.00 0.27 C ATOM 812 CH2 TRP A 51 6.744 -6.103 -0.727 1.00 0.28 C ATOM 0 H TRP A 51 6.137 -1.196 -6.497 1.00 0.33 H new ATOM 0 HA TRP A 51 4.378 -3.195 -5.423 1.00 0.28 H new ATOM 0 HB2 TRP A 51 6.669 -3.333 -4.919 1.00 0.25 H new ATOM 0 HB3 TRP A 51 6.813 -1.611 -4.625 1.00 0.25 H new ATOM 0 HD1 TRP A 51 5.720 -0.781 -2.056 1.00 0.23 H new ATOM 0 HE1 TRP A 51 5.870 -2.105 0.163 1.00 0.25 H new ATOM 0 HE3 TRP A 51 6.685 -5.336 -4.027 1.00 0.25 H new ATOM 0 HZ2 TRP A 51 6.395 -4.759 0.902 1.00 0.27 H new ATOM 0 HZ3 TRP A 51 7.046 -7.232 -2.535 1.00 0.27 H new ATOM 0 HH2 TRP A 51 6.907 -6.957 -0.086 1.00 0.28 H new ATOM 823 N PHE A 52 4.066 -0.141 -4.274 1.00 0.32 N ATOM 824 CA PHE A 52 3.092 0.748 -3.653 1.00 0.34 C ATOM 825 C PHE A 52 1.749 0.535 -4.315 1.00 0.35 C ATOM 826 O PHE A 52 0.737 0.325 -3.647 1.00 0.35 O ATOM 827 CB PHE A 52 3.525 2.213 -3.804 1.00 0.35 C ATOM 828 CG PHE A 52 2.700 3.184 -3.005 1.00 0.37 C ATOM 829 CD1 PHE A 52 3.056 3.506 -1.706 1.00 0.38 C ATOM 830 CD2 PHE A 52 1.580 3.784 -3.555 1.00 0.44 C ATOM 831 CE1 PHE A 52 2.307 4.401 -0.968 1.00 0.41 C ATOM 832 CE2 PHE A 52 0.827 4.679 -2.819 1.00 0.47 C ATOM 833 CZ PHE A 52 1.194 4.990 -1.526 1.00 0.44 C ATOM 0 H PHE A 52 4.908 0.327 -4.608 1.00 0.32 H new ATOM 0 HA PHE A 52 3.023 0.523 -2.589 1.00 0.34 H new ATOM 0 HB2 PHE A 52 4.568 2.305 -3.502 1.00 0.35 H new ATOM 0 HB3 PHE A 52 3.473 2.489 -4.857 1.00 0.35 H new ATOM 0 HD1 PHE A 52 3.931 3.051 -1.265 1.00 0.38 H new ATOM 0 HD2 PHE A 52 1.292 3.550 -4.569 1.00 0.44 H new ATOM 0 HE1 PHE A 52 2.594 4.639 0.046 1.00 0.41 H new ATOM 0 HE2 PHE A 52 -0.049 5.135 -3.256 1.00 0.47 H new ATOM 0 HZ PHE A 52 0.610 5.694 -0.952 1.00 0.44 H new ATOM 843 N ARG A 53 1.761 0.553 -5.641 1.00 0.38 N ATOM 844 CA ARG A 53 0.568 0.284 -6.413 1.00 0.40 C ATOM 845 C ARG A 53 0.025 -1.090 -6.135 1.00 0.34 C ATOM 846 O ARG A 53 -1.162 -1.244 -5.930 1.00 0.31 O ATOM 847 CB ARG A 53 0.834 0.386 -7.903 1.00 0.46 C ATOM 848 CG ARG A 53 0.450 1.735 -8.473 1.00 0.86 C ATOM 849 CD ARG A 53 0.658 1.813 -9.974 1.00 1.50 C ATOM 850 NE ARG A 53 0.240 3.112 -10.492 1.00 2.07 N ATOM 851 CZ ARG A 53 -0.593 3.274 -11.518 1.00 2.80 C ATOM 852 NH1 ARG A 53 -1.023 2.223 -12.204 1.00 3.09 N ATOM 853 NH2 ARG A 53 -0.976 4.492 -11.874 1.00 3.68 N ATOM 0 H ARG A 53 2.590 0.752 -6.201 1.00 0.38 H new ATOM 0 HA ARG A 53 -0.160 1.037 -6.113 1.00 0.40 H new ATOM 0 HB2 ARG A 53 1.892 0.204 -8.093 1.00 0.46 H new ATOM 0 HB3 ARG A 53 0.278 -0.395 -8.422 1.00 0.46 H new ATOM 0 HG2 ARG A 53 -0.596 1.938 -8.244 1.00 0.86 H new ATOM 0 HG3 ARG A 53 1.040 2.512 -7.987 1.00 0.86 H new ATOM 0 HD2 ARG A 53 1.709 1.645 -10.209 1.00 1.50 H new ATOM 0 HD3 ARG A 53 0.091 1.022 -10.465 1.00 1.50 H new ATOM 0 HE ARG A 53 0.609 3.948 -10.040 1.00 2.07 H new ATOM 0 HH11 ARG A 53 -0.716 1.285 -11.946 1.00 3.09 H new ATOM 0 HH12 ARG A 53 -1.661 2.353 -12.989 1.00 3.09 H new ATOM 0 HH21 ARG A 53 -0.633 5.305 -11.362 1.00 3.68 H new ATOM 0 HH22 ARG A 53 -1.614 4.617 -12.660 1.00 3.68 H new ATOM 867 N GLU A 54 0.887 -2.091 -6.142 1.00 0.33 N ATOM 868 CA GLU A 54 0.425 -3.455 -6.024 1.00 0.31 C ATOM 869 C GLU A 54 -0.170 -3.711 -4.647 1.00 0.28 C ATOM 870 O GLU A 54 -1.078 -4.531 -4.492 1.00 0.28 O ATOM 871 CB GLU A 54 1.533 -4.469 -6.308 1.00 0.39 C ATOM 872 CG GLU A 54 1.933 -4.535 -7.770 1.00 1.11 C ATOM 873 CD GLU A 54 2.776 -5.749 -8.091 1.00 1.27 C ATOM 874 OE1 GLU A 54 3.999 -5.706 -7.841 1.00 1.70 O ATOM 875 OE2 GLU A 54 2.224 -6.754 -8.579 1.00 1.64 O ATOM 0 H GLU A 54 1.898 -1.984 -6.227 1.00 0.33 H new ATOM 0 HA GLU A 54 -0.349 -3.588 -6.779 1.00 0.31 H new ATOM 0 HB2 GLU A 54 2.409 -4.215 -5.711 1.00 0.39 H new ATOM 0 HB3 GLU A 54 1.203 -5.456 -5.985 1.00 0.39 H new ATOM 0 HG2 GLU A 54 1.035 -4.548 -8.388 1.00 1.11 H new ATOM 0 HG3 GLU A 54 2.487 -3.634 -8.032 1.00 1.11 H new ATOM 882 N ARG A 55 0.350 -3.015 -3.649 1.00 0.29 N ATOM 883 CA ARG A 55 -0.187 -3.102 -2.313 1.00 0.31 C ATOM 884 C ARG A 55 -1.530 -2.382 -2.264 1.00 0.28 C ATOM 885 O ARG A 55 -2.465 -2.832 -1.597 1.00 0.28 O ATOM 886 CB ARG A 55 0.794 -2.506 -1.307 1.00 0.42 C ATOM 887 CG ARG A 55 0.447 -2.831 0.131 1.00 0.95 C ATOM 888 CD ARG A 55 0.315 -4.335 0.343 1.00 1.13 C ATOM 889 NE ARG A 55 1.554 -5.048 0.039 1.00 1.01 N ATOM 890 CZ ARG A 55 1.666 -5.998 -0.887 1.00 1.16 C ATOM 891 NH1 ARG A 55 0.596 -6.396 -1.566 1.00 1.83 N ATOM 892 NH2 ARG A 55 2.844 -6.570 -1.108 1.00 1.56 N ATOM 0 H ARG A 55 1.145 -2.384 -3.746 1.00 0.29 H new ATOM 0 HA ARG A 55 -0.339 -4.148 -2.047 1.00 0.31 H new ATOM 0 HB2 ARG A 55 1.796 -2.875 -1.524 1.00 0.42 H new ATOM 0 HB3 ARG A 55 0.819 -1.423 -1.432 1.00 0.42 H new ATOM 0 HG2 ARG A 55 1.218 -2.435 0.792 1.00 0.95 H new ATOM 0 HG3 ARG A 55 -0.488 -2.340 0.402 1.00 0.95 H new ATOM 0 HD2 ARG A 55 0.030 -4.530 1.377 1.00 1.13 H new ATOM 0 HD3 ARG A 55 -0.487 -4.720 -0.287 1.00 1.13 H new ATOM 0 HE ARG A 55 2.388 -4.801 0.572 1.00 1.01 H new ATOM 0 HH11 ARG A 55 -0.313 -5.974 -1.378 1.00 1.83 H new ATOM 0 HH12 ARG A 55 0.684 -7.124 -2.275 1.00 1.83 H new ATOM 0 HH21 ARG A 55 3.660 -6.281 -0.569 1.00 1.56 H new ATOM 0 HH22 ARG A 55 2.932 -7.298 -1.817 1.00 1.56 H new ATOM 906 N LEU A 56 -1.619 -1.270 -2.993 1.00 0.29 N ATOM 907 CA LEU A 56 -2.893 -0.591 -3.211 1.00 0.28 C ATOM 908 C LEU A 56 -3.861 -1.531 -3.908 1.00 0.26 C ATOM 909 O LEU A 56 -5.026 -1.610 -3.549 1.00 0.29 O ATOM 910 CB LEU A 56 -2.707 0.659 -4.074 1.00 0.31 C ATOM 911 CG LEU A 56 -1.914 1.793 -3.438 1.00 0.33 C ATOM 912 CD1 LEU A 56 -1.718 2.918 -4.441 1.00 0.37 C ATOM 913 CD2 LEU A 56 -2.634 2.302 -2.205 1.00 0.34 C ATOM 0 H LEU A 56 -0.821 -0.821 -3.443 1.00 0.29 H new ATOM 0 HA LEU A 56 -3.290 -0.294 -2.240 1.00 0.28 H new ATOM 0 HB2 LEU A 56 -2.210 0.368 -4.999 1.00 0.31 H new ATOM 0 HB3 LEU A 56 -3.692 1.038 -4.347 1.00 0.31 H new ATOM 0 HG LEU A 56 -0.935 1.419 -3.140 1.00 0.33 H new ATOM 0 HD11 LEU A 56 -1.150 3.724 -3.977 1.00 0.37 H new ATOM 0 HD12 LEU A 56 -1.173 2.542 -5.307 1.00 0.37 H new ATOM 0 HD13 LEU A 56 -2.690 3.295 -4.759 1.00 0.37 H new ATOM 0 HD21 LEU A 56 -2.060 3.113 -1.757 1.00 0.34 H new ATOM 0 HD22 LEU A 56 -3.621 2.669 -2.486 1.00 0.34 H new ATOM 0 HD23 LEU A 56 -2.740 1.491 -1.485 1.00 0.34 H new ATOM 925 N ILE A 57 -3.346 -2.245 -4.901 1.00 0.25 N ATOM 926 CA ILE A 57 -4.106 -3.186 -5.685 1.00 0.26 C ATOM 927 C ILE A 57 -4.775 -4.229 -4.794 1.00 0.27 C ATOM 928 O ILE A 57 -5.995 -4.380 -4.811 1.00 0.32 O ATOM 929 CB ILE A 57 -3.181 -3.860 -6.724 1.00 0.28 C ATOM 930 CG1 ILE A 57 -2.839 -2.866 -7.841 1.00 0.39 C ATOM 931 CG2 ILE A 57 -3.807 -5.110 -7.295 1.00 0.34 C ATOM 932 CD1 ILE A 57 -1.905 -3.423 -8.896 1.00 0.99 C ATOM 0 H ILE A 57 -2.368 -2.178 -5.183 1.00 0.25 H new ATOM 0 HA ILE A 57 -4.897 -2.649 -6.209 1.00 0.26 H new ATOM 0 HB ILE A 57 -2.262 -4.158 -6.219 1.00 0.28 H new ATOM 0 HG12 ILE A 57 -3.763 -2.543 -8.322 1.00 0.39 H new ATOM 0 HG13 ILE A 57 -2.384 -1.980 -7.398 1.00 0.39 H new ATOM 0 HG21 ILE A 57 -3.129 -5.557 -8.022 1.00 0.34 H new ATOM 0 HG22 ILE A 57 -3.998 -5.821 -6.491 1.00 0.34 H new ATOM 0 HG23 ILE A 57 -4.747 -4.855 -7.785 1.00 0.34 H new ATOM 0 HD11 ILE A 57 -1.712 -2.660 -9.650 1.00 0.99 H new ATOM 0 HD12 ILE A 57 -0.965 -3.719 -8.430 1.00 0.99 H new ATOM 0 HD13 ILE A 57 -2.365 -4.291 -9.368 1.00 0.99 H new ATOM 944 N ALA A 58 -3.977 -4.912 -3.987 1.00 0.28 N ATOM 945 CA ALA A 58 -4.485 -5.968 -3.122 1.00 0.34 C ATOM 946 C ALA A 58 -5.412 -5.415 -2.040 1.00 0.40 C ATOM 947 O ALA A 58 -6.436 -6.012 -1.732 1.00 0.48 O ATOM 948 CB ALA A 58 -3.330 -6.728 -2.494 1.00 0.40 C ATOM 0 H ALA A 58 -2.972 -4.754 -3.913 1.00 0.28 H new ATOM 0 HA ALA A 58 -5.071 -6.651 -3.737 1.00 0.34 H new ATOM 0 HB1 ALA A 58 -3.720 -7.515 -1.849 1.00 0.40 H new ATOM 0 HB2 ALA A 58 -2.717 -7.172 -3.279 1.00 0.40 H new ATOM 0 HB3 ALA A 58 -2.722 -6.043 -1.903 1.00 0.40 H new ATOM 954 N HIS A 59 -5.059 -4.260 -1.488 1.00 0.40 N ATOM 955 CA HIS A 59 -5.853 -3.643 -0.430 1.00 0.50 C ATOM 956 C HIS A 59 -7.151 -3.098 -0.993 1.00 0.55 C ATOM 957 O HIS A 59 -8.177 -3.087 -0.319 1.00 0.65 O ATOM 958 CB HIS A 59 -5.078 -2.523 0.278 1.00 0.55 C ATOM 959 CG HIS A 59 -4.179 -3.017 1.367 1.00 0.64 C ATOM 960 ND1 HIS A 59 -2.832 -3.119 1.434 1.00 0.90 N flip ATOM 961 CD2 HIS A 59 -4.654 -3.478 2.573 1.00 0.73 C flip ATOM 962 CE1 HIS A 59 -2.525 -3.635 2.667 1.00 0.95 C flip ATOM 963 NE2 HIS A 59 -3.641 -3.842 3.336 1.00 0.82 N flip ATOM 0 H HIS A 59 -4.229 -3.731 -1.755 1.00 0.40 H new ATOM 0 HA HIS A 59 -6.076 -4.415 0.306 1.00 0.50 H new ATOM 0 HB2 HIS A 59 -4.482 -1.983 -0.458 1.00 0.55 H new ATOM 0 HB3 HIS A 59 -5.788 -1.810 0.698 1.00 0.55 H new ATOM 0 HD2 HIS A 59 -5.696 -3.533 2.852 1.00 0.73 H new ATOM 0 HE1 HIS A 59 -1.529 -3.839 3.031 1.00 0.95 H new ATOM 0 HE2 HIS A 59 -3.710 -4.219 4.281 1.00 0.82 H new ATOM 972 N ARG A 60 -7.098 -2.662 -2.239 1.00 0.52 N ATOM 973 CA ARG A 60 -8.274 -2.190 -2.934 1.00 0.64 C ATOM 974 C ARG A 60 -9.207 -3.363 -3.138 1.00 0.65 C ATOM 975 O ARG A 60 -10.338 -3.346 -2.677 1.00 0.78 O ATOM 976 CB ARG A 60 -7.901 -1.586 -4.292 1.00 0.73 C ATOM 977 CG ARG A 60 -9.011 -0.770 -4.935 1.00 1.22 C ATOM 978 CD ARG A 60 -9.100 0.623 -4.329 1.00 1.44 C ATOM 979 NE ARG A 60 -7.927 1.438 -4.652 1.00 1.87 N ATOM 980 CZ ARG A 60 -7.837 2.745 -4.407 1.00 2.56 C ATOM 981 NH1 ARG A 60 -8.850 3.382 -3.832 1.00 2.86 N ATOM 982 NH2 ARG A 60 -6.742 3.413 -4.752 1.00 3.46 N ATOM 0 H ARG A 60 -6.242 -2.627 -2.792 1.00 0.52 H new ATOM 0 HA ARG A 60 -8.757 -1.413 -2.341 1.00 0.64 H new ATOM 0 HB2 ARG A 60 -7.024 -0.951 -4.166 1.00 0.73 H new ATOM 0 HB3 ARG A 60 -7.617 -2.391 -4.970 1.00 0.73 H new ATOM 0 HG2 ARG A 60 -8.832 -0.691 -6.007 1.00 1.22 H new ATOM 0 HG3 ARG A 60 -9.963 -1.285 -4.808 1.00 1.22 H new ATOM 0 HD2 ARG A 60 -9.999 1.120 -4.694 1.00 1.44 H new ATOM 0 HD3 ARG A 60 -9.198 0.542 -3.246 1.00 1.44 H new ATOM 0 HE ARG A 60 -7.130 0.977 -5.091 1.00 1.87 H new ATOM 0 HH11 ARG A 60 -9.696 2.871 -3.578 1.00 2.86 H new ATOM 0 HH12 ARG A 60 -8.783 4.382 -3.644 1.00 2.86 H new ATOM 0 HH21 ARG A 60 -5.969 2.926 -5.205 1.00 3.46 H new ATOM 0 HH22 ARG A 60 -6.674 4.413 -4.564 1.00 3.46 H new ATOM 996 N LEU A 61 -8.685 -4.411 -3.776 1.00 0.58 N ATOM 997 CA LEU A 61 -9.460 -5.614 -4.049 1.00 0.67 C ATOM 998 C LEU A 61 -9.991 -6.207 -2.754 1.00 0.70 C ATOM 999 O LEU A 61 -11.128 -6.669 -2.695 1.00 0.82 O ATOM 1000 CB LEU A 61 -8.613 -6.658 -4.785 1.00 0.70 C ATOM 1001 CG LEU A 61 -7.950 -6.172 -6.075 1.00 1.19 C ATOM 1002 CD1 LEU A 61 -7.216 -7.312 -6.756 1.00 1.83 C ATOM 1003 CD2 LEU A 61 -8.977 -5.560 -7.020 1.00 1.81 C ATOM 0 H LEU A 61 -7.723 -4.447 -4.114 1.00 0.58 H new ATOM 0 HA LEU A 61 -10.299 -5.334 -4.687 1.00 0.67 H new ATOM 0 HB2 LEU A 61 -7.836 -7.013 -4.108 1.00 0.70 H new ATOM 0 HB3 LEU A 61 -9.246 -7.514 -5.021 1.00 0.70 H new ATOM 0 HG LEU A 61 -7.228 -5.399 -5.814 1.00 1.19 H new ATOM 0 HD11 LEU A 61 -6.750 -6.949 -7.672 1.00 1.83 H new ATOM 0 HD12 LEU A 61 -6.448 -7.701 -6.088 1.00 1.83 H new ATOM 0 HD13 LEU A 61 -7.922 -8.106 -6.998 1.00 1.83 H new ATOM 0 HD21 LEU A 61 -8.479 -5.223 -7.929 1.00 1.81 H new ATOM 0 HD22 LEU A 61 -9.729 -6.307 -7.274 1.00 1.81 H new ATOM 0 HD23 LEU A 61 -9.459 -4.712 -6.534 1.00 1.81 H new ATOM 1015 N ALA A 62 -9.172 -6.171 -1.709 1.00 0.67 N ATOM 1016 CA ALA A 62 -9.569 -6.722 -0.423 1.00 0.83 C ATOM 1017 C ALA A 62 -10.701 -5.914 0.212 1.00 0.94 C ATOM 1018 O ALA A 62 -11.639 -6.480 0.780 1.00 1.16 O ATOM 1019 CB ALA A 62 -8.375 -6.789 0.518 1.00 0.89 C ATOM 0 H ALA A 62 -8.235 -5.768 -1.728 1.00 0.67 H new ATOM 0 HA ALA A 62 -9.940 -7.732 -0.598 1.00 0.83 H new ATOM 0 HB1 ALA A 62 -8.689 -7.204 1.476 1.00 0.89 H new ATOM 0 HB2 ALA A 62 -7.604 -7.425 0.083 1.00 0.89 H new ATOM 0 HB3 ALA A 62 -7.975 -5.787 0.670 1.00 0.89 H new ATOM 1025 N SER A 63 -10.625 -4.593 0.105 1.00 0.87 N ATOM 1026 CA SER A 63 -11.588 -3.727 0.782 1.00 1.05 C ATOM 1027 C SER A 63 -12.866 -3.536 -0.034 1.00 1.16 C ATOM 1028 O SER A 63 -13.914 -3.192 0.517 1.00 1.33 O ATOM 1029 CB SER A 63 -10.950 -2.370 1.094 1.00 1.09 C ATOM 1030 OG SER A 63 -10.448 -1.754 -0.079 1.00 1.62 O ATOM 0 H SER A 63 -9.916 -4.100 -0.437 1.00 0.87 H new ATOM 0 HA SER A 63 -11.869 -4.218 1.714 1.00 1.05 H new ATOM 0 HB2 SER A 63 -11.688 -1.718 1.562 1.00 1.09 H new ATOM 0 HB3 SER A 63 -10.141 -2.503 1.812 1.00 1.09 H new ATOM 0 HG SER A 63 -9.489 -1.939 -0.161 1.00 1.62 H new