USER MOD reduce.3.24.130724 H: found=0, std=0, add=307, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 308 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 13 SER OG : rot 170:sc= -4.88! USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 16 GLN : amide:sc= -5.06! C(o=-5.1!,f=-4.6!) USER MOD Single : A 17 MET CE :methyl 164:sc= -16.4! (180deg=-18.2!) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 20 MET CE :methyl -140:sc= -0.146 (180deg=-2.01!) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 35 THR OG1 : rot -70:sc= -1.79 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 ASN : amide:sc= -1.29 X(o=-1.3,f=-0.81) USER MOD Single : A 38 TYR OH : rot -140:sc= -2.22! USER MOD Single : A 46 THR OG1 : rot 180:sc= 0 USER MOD Single : A 48 GLN :FLIP amide:sc= -1.05 F(o=-1.7,f=-1) USER MOD Single : A 49 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 124 N LEU A 10 6.885 4.559 2.145 1.00 0.00 N ATOM 125 CA LEU A 10 5.915 3.961 1.184 1.00 0.00 C ATOM 126 C LEU A 10 6.554 2.713 0.583 1.00 0.00 C ATOM 127 O LEU A 10 5.896 1.727 0.313 1.00 0.00 O ATOM 128 CB LEU A 10 5.677 5.040 0.110 1.00 0.00 C ATOM 129 CG LEU A 10 5.444 4.394 -1.260 1.00 0.00 C ATOM 130 CD1 LEU A 10 4.490 5.264 -2.081 1.00 0.00 C ATOM 131 CD2 LEU A 10 6.779 4.270 -1.998 1.00 0.00 C ATOM 0 HA LEU A 10 4.971 3.669 1.644 1.00 0.00 H new ATOM 0 HB2 LEU A 10 4.815 5.648 0.383 1.00 0.00 H new ATOM 0 HB3 LEU A 10 6.536 5.709 0.062 1.00 0.00 H new ATOM 0 HG LEU A 10 5.008 3.404 -1.124 1.00 0.00 H new ATOM 0 HD11 LEU A 10 4.325 4.804 -3.055 1.00 0.00 H new ATOM 0 HD12 LEU A 10 3.539 5.355 -1.557 1.00 0.00 H new ATOM 0 HD13 LEU A 10 4.926 6.254 -2.217 1.00 0.00 H new ATOM 0 HD21 LEU A 10 6.615 3.811 -2.973 1.00 0.00 H new ATOM 0 HD22 LEU A 10 7.214 5.260 -2.132 1.00 0.00 H new ATOM 0 HD23 LEU A 10 7.461 3.651 -1.415 1.00 0.00 H new ATOM 143 N ILE A 11 7.841 2.755 0.382 1.00 0.00 N ATOM 144 CA ILE A 11 8.550 1.586 -0.189 1.00 0.00 C ATOM 145 C ILE A 11 8.438 0.404 0.778 1.00 0.00 C ATOM 146 O ILE A 11 8.033 -0.679 0.402 1.00 0.00 O ATOM 147 CB ILE A 11 10.002 2.075 -0.365 1.00 0.00 C ATOM 148 CG1 ILE A 11 10.281 2.302 -1.852 1.00 0.00 C ATOM 149 CG2 ILE A 11 10.999 1.048 0.182 1.00 0.00 C ATOM 150 CD1 ILE A 11 10.377 0.953 -2.566 1.00 0.00 C ATOM 0 H ILE A 11 8.434 3.558 0.592 1.00 0.00 H new ATOM 0 HA ILE A 11 8.141 1.235 -1.136 1.00 0.00 H new ATOM 0 HB ILE A 11 10.122 3.005 0.190 1.00 0.00 H new ATOM 0 HG12 ILE A 11 9.487 2.903 -2.294 1.00 0.00 H new ATOM 0 HG13 ILE A 11 11.210 2.859 -1.978 1.00 0.00 H new ATOM 0 HG21 ILE A 11 12.015 1.418 0.045 1.00 0.00 H new ATOM 0 HG22 ILE A 11 10.811 0.888 1.244 1.00 0.00 H new ATOM 0 HG23 ILE A 11 10.881 0.106 -0.353 1.00 0.00 H new ATOM 0 HD11 ILE A 11 10.576 1.115 -3.625 1.00 0.00 H new ATOM 0 HD12 ILE A 11 11.187 0.368 -2.130 1.00 0.00 H new ATOM 0 HD13 ILE A 11 9.437 0.413 -2.452 1.00 0.00 H new ATOM 162 N GLU A 12 8.781 0.602 2.021 1.00 0.00 N ATOM 163 CA GLU A 12 8.674 -0.512 2.994 1.00 0.00 C ATOM 164 C GLU A 12 7.331 -1.211 2.818 1.00 0.00 C ATOM 165 O GLU A 12 7.267 -2.361 2.431 1.00 0.00 O ATOM 166 CB GLU A 12 8.770 0.135 4.364 1.00 0.00 C ATOM 167 CG GLU A 12 9.947 -0.465 5.135 1.00 0.00 C ATOM 168 CD GLU A 12 10.450 0.546 6.166 1.00 0.00 C ATOM 169 OE1 GLU A 12 9.793 1.559 6.343 1.00 0.00 O ATOM 170 OE2 GLU A 12 11.484 0.290 6.762 1.00 0.00 O ATOM 0 H GLU A 12 9.128 1.483 2.400 1.00 0.00 H new ATOM 0 HA GLU A 12 9.453 -1.262 2.857 1.00 0.00 H new ATOM 0 HB2 GLU A 12 8.902 1.212 4.260 1.00 0.00 H new ATOM 0 HB3 GLU A 12 7.843 -0.021 4.916 1.00 0.00 H new ATOM 0 HG2 GLU A 12 9.639 -1.385 5.632 1.00 0.00 H new ATOM 0 HG3 GLU A 12 10.750 -0.729 4.447 1.00 0.00 H new ATOM 177 N SER A 13 6.251 -0.525 3.075 1.00 0.00 N ATOM 178 CA SER A 13 4.932 -1.161 2.890 1.00 0.00 C ATOM 179 C SER A 13 4.869 -1.745 1.480 1.00 0.00 C ATOM 180 O SER A 13 4.457 -2.871 1.284 1.00 0.00 O ATOM 181 CB SER A 13 3.924 -0.029 3.072 1.00 0.00 C ATOM 182 OG SER A 13 3.323 -0.137 4.355 1.00 0.00 O ATOM 0 H SER A 13 6.232 0.441 3.402 1.00 0.00 H new ATOM 0 HA SER A 13 4.734 -1.974 3.588 1.00 0.00 H new ATOM 0 HB2 SER A 13 4.421 0.936 2.971 1.00 0.00 H new ATOM 0 HB3 SER A 13 3.161 -0.078 2.295 1.00 0.00 H new ATOM 0 HG SER A 13 2.800 0.671 4.540 1.00 0.00 H new ATOM 188 N LEU A 14 5.299 -0.998 0.495 1.00 0.00 N ATOM 189 CA LEU A 14 5.281 -1.543 -0.893 1.00 0.00 C ATOM 190 C LEU A 14 6.038 -2.869 -0.932 1.00 0.00 C ATOM 191 O LEU A 14 5.679 -3.775 -1.657 1.00 0.00 O ATOM 192 CB LEU A 14 5.987 -0.495 -1.754 1.00 0.00 C ATOM 193 CG LEU A 14 4.995 0.101 -2.755 1.00 0.00 C ATOM 194 CD1 LEU A 14 4.459 -1.004 -3.668 1.00 0.00 C ATOM 195 CD2 LEU A 14 3.831 0.745 -1.997 1.00 0.00 C ATOM 0 H LEU A 14 5.657 -0.048 0.590 1.00 0.00 H new ATOM 0 HA LEU A 14 4.269 -1.734 -1.250 1.00 0.00 H new ATOM 0 HB2 LEU A 14 6.398 0.292 -1.122 1.00 0.00 H new ATOM 0 HB3 LEU A 14 6.825 -0.949 -2.283 1.00 0.00 H new ATOM 0 HG LEU A 14 5.500 0.855 -3.358 1.00 0.00 H new ATOM 0 HD11 LEU A 14 3.753 -0.577 -4.380 1.00 0.00 H new ATOM 0 HD12 LEU A 14 5.287 -1.463 -4.209 1.00 0.00 H new ATOM 0 HD13 LEU A 14 3.955 -1.761 -3.066 1.00 0.00 H new ATOM 0 HD21 LEU A 14 3.124 1.170 -2.709 1.00 0.00 H new ATOM 0 HD22 LEU A 14 3.328 -0.010 -1.393 1.00 0.00 H new ATOM 0 HD23 LEU A 14 4.211 1.534 -1.349 1.00 0.00 H new ATOM 207 N SER A 15 7.083 -2.997 -0.159 1.00 0.00 N ATOM 208 CA SER A 15 7.844 -4.270 -0.164 1.00 0.00 C ATOM 209 C SER A 15 6.967 -5.406 0.358 1.00 0.00 C ATOM 210 O SER A 15 6.873 -6.456 -0.246 1.00 0.00 O ATOM 211 CB SER A 15 9.035 -4.031 0.762 1.00 0.00 C ATOM 212 OG SER A 15 10.217 -3.905 -0.017 1.00 0.00 O ATOM 0 H SER A 15 7.438 -2.277 0.471 1.00 0.00 H new ATOM 0 HA SER A 15 8.168 -4.555 -1.165 1.00 0.00 H new ATOM 0 HB2 SER A 15 8.876 -3.128 1.352 1.00 0.00 H new ATOM 0 HB3 SER A 15 9.135 -4.858 1.465 1.00 0.00 H new ATOM 0 HG SER A 15 10.983 -3.750 0.574 1.00 0.00 H new ATOM 218 N GLN A 16 6.320 -5.211 1.475 1.00 0.00 N ATOM 219 CA GLN A 16 5.458 -6.279 2.019 1.00 0.00 C ATOM 220 C GLN A 16 4.311 -6.571 1.052 1.00 0.00 C ATOM 221 O GLN A 16 3.735 -7.640 1.064 1.00 0.00 O ATOM 222 CB GLN A 16 4.955 -5.722 3.357 1.00 0.00 C ATOM 223 CG GLN A 16 3.691 -4.881 3.150 1.00 0.00 C ATOM 224 CD GLN A 16 2.467 -5.685 3.594 1.00 0.00 C ATOM 225 OE1 GLN A 16 2.580 -6.594 4.393 1.00 0.00 O ATOM 226 NE2 GLN A 16 1.294 -5.388 3.106 1.00 0.00 N ATOM 0 H GLN A 16 6.356 -4.355 2.029 1.00 0.00 H new ATOM 0 HA GLN A 16 5.981 -7.226 2.155 1.00 0.00 H new ATOM 0 HB2 GLN A 16 4.744 -6.543 4.042 1.00 0.00 H new ATOM 0 HB3 GLN A 16 5.732 -5.113 3.819 1.00 0.00 H new ATOM 0 HG2 GLN A 16 3.759 -3.956 3.722 1.00 0.00 H new ATOM 0 HG3 GLN A 16 3.595 -4.601 2.101 1.00 0.00 H new ATOM 0 HE21 GLN A 16 1.199 -4.625 2.436 1.00 0.00 H new ATOM 0 HE22 GLN A 16 0.472 -5.919 3.395 1.00 0.00 H new ATOM 235 N MET A 17 3.985 -5.637 0.201 1.00 0.00 N ATOM 236 CA MET A 17 2.897 -5.879 -0.767 1.00 0.00 C ATOM 237 C MET A 17 3.425 -6.756 -1.900 1.00 0.00 C ATOM 238 O MET A 17 2.676 -7.414 -2.594 1.00 0.00 O ATOM 239 CB MET A 17 2.525 -4.490 -1.264 1.00 0.00 C ATOM 240 CG MET A 17 1.646 -3.802 -0.222 1.00 0.00 C ATOM 241 SD MET A 17 2.100 -2.059 -0.115 1.00 0.00 S ATOM 242 CE MET A 17 1.451 -1.564 -1.728 1.00 0.00 C ATOM 0 H MET A 17 4.429 -4.721 0.140 1.00 0.00 H new ATOM 0 HA MET A 17 2.036 -6.395 -0.343 1.00 0.00 H new ATOM 0 HB2 MET A 17 3.425 -3.902 -1.443 1.00 0.00 H new ATOM 0 HB3 MET A 17 1.996 -4.560 -2.214 1.00 0.00 H new ATOM 0 HG2 MET A 17 0.595 -3.900 -0.494 1.00 0.00 H new ATOM 0 HG3 MET A 17 1.770 -4.282 0.749 1.00 0.00 H new ATOM 0 HE1 MET A 17 1.364 -0.478 -1.767 1.00 0.00 H new ATOM 0 HE2 MET A 17 2.128 -1.902 -2.512 1.00 0.00 H new ATOM 0 HE3 MET A 17 0.469 -2.013 -1.878 1.00 0.00 H new ATOM 252 N LEU A 18 4.720 -6.783 -2.080 1.00 0.00 N ATOM 253 CA LEU A 18 5.297 -7.634 -3.156 1.00 0.00 C ATOM 254 C LEU A 18 5.289 -9.095 -2.711 1.00 0.00 C ATOM 255 O LEU A 18 5.396 -10.003 -3.512 1.00 0.00 O ATOM 256 CB LEU A 18 6.730 -7.133 -3.343 1.00 0.00 C ATOM 257 CG LEU A 18 7.521 -8.147 -4.173 1.00 0.00 C ATOM 258 CD1 LEU A 18 8.703 -7.445 -4.844 1.00 0.00 C ATOM 259 CD2 LEU A 18 8.041 -9.257 -3.257 1.00 0.00 C ATOM 0 H LEU A 18 5.398 -6.255 -1.530 1.00 0.00 H new ATOM 0 HA LEU A 18 4.730 -7.574 -4.085 1.00 0.00 H new ATOM 0 HB2 LEU A 18 6.726 -6.164 -3.841 1.00 0.00 H new ATOM 0 HB3 LEU A 18 7.206 -6.991 -2.373 1.00 0.00 H new ATOM 0 HG LEU A 18 6.873 -8.578 -4.937 1.00 0.00 H new ATOM 0 HD11 LEU A 18 9.267 -8.167 -5.435 1.00 0.00 H new ATOM 0 HD12 LEU A 18 8.334 -6.652 -5.495 1.00 0.00 H new ATOM 0 HD13 LEU A 18 9.352 -7.015 -4.081 1.00 0.00 H new ATOM 0 HD21 LEU A 18 8.605 -9.981 -3.846 1.00 0.00 H new ATOM 0 HD22 LEU A 18 8.690 -8.826 -2.495 1.00 0.00 H new ATOM 0 HD23 LEU A 18 7.200 -9.757 -2.777 1.00 0.00 H new ATOM 271 N SER A 19 5.160 -9.324 -1.436 1.00 0.00 N ATOM 272 CA SER A 19 5.140 -10.727 -0.929 1.00 0.00 C ATOM 273 C SER A 19 3.708 -11.147 -0.582 1.00 0.00 C ATOM 274 O SER A 19 3.476 -11.843 0.387 1.00 0.00 O ATOM 275 CB SER A 19 6.010 -10.703 0.326 1.00 0.00 C ATOM 276 OG SER A 19 7.241 -11.361 0.058 1.00 0.00 O ATOM 0 H SER A 19 5.067 -8.602 -0.721 1.00 0.00 H new ATOM 0 HA SER A 19 5.507 -11.439 -1.668 1.00 0.00 H new ATOM 0 HB2 SER A 19 6.194 -9.674 0.635 1.00 0.00 H new ATOM 0 HB3 SER A 19 5.493 -11.195 1.150 1.00 0.00 H new ATOM 0 HG SER A 19 7.802 -11.345 0.861 1.00 0.00 H new ATOM 282 N MET A 20 2.743 -10.727 -1.358 1.00 0.00 N ATOM 283 CA MET A 20 1.331 -11.105 -1.052 1.00 0.00 C ATOM 284 C MET A 20 0.579 -11.535 -2.308 1.00 0.00 C ATOM 285 O MET A 20 -0.120 -12.529 -2.319 1.00 0.00 O ATOM 286 CB MET A 20 0.710 -9.846 -0.465 1.00 0.00 C ATOM 287 CG MET A 20 -0.448 -10.219 0.466 1.00 0.00 C ATOM 288 SD MET A 20 0.151 -11.300 1.789 1.00 0.00 S ATOM 289 CE MET A 20 0.058 -10.090 3.131 1.00 0.00 C ATOM 0 H MET A 20 2.870 -10.143 -2.185 1.00 0.00 H new ATOM 0 HA MET A 20 1.284 -11.954 -0.370 1.00 0.00 H new ATOM 0 HB2 MET A 20 1.463 -9.282 0.085 1.00 0.00 H new ATOM 0 HB3 MET A 20 0.350 -9.200 -1.266 1.00 0.00 H new ATOM 0 HG2 MET A 20 -0.889 -9.318 0.892 1.00 0.00 H new ATOM 0 HG3 MET A 20 -1.233 -10.721 -0.099 1.00 0.00 H new ATOM 0 HE1 MET A 20 0.927 -10.199 3.780 1.00 0.00 H new ATOM 0 HE2 MET A 20 0.041 -9.084 2.713 1.00 0.00 H new ATOM 0 HE3 MET A 20 -0.850 -10.258 3.710 1.00 0.00 H new ATOM 299 N GLY A 21 0.691 -10.778 -3.347 1.00 0.00 N ATOM 300 CA GLY A 21 -0.035 -11.097 -4.594 1.00 0.00 C ATOM 301 C GLY A 21 -1.070 -10.008 -4.781 1.00 0.00 C ATOM 302 O GLY A 21 -2.211 -10.244 -5.124 1.00 0.00 O ATOM 0 H GLY A 21 1.265 -9.936 -3.388 1.00 0.00 H new ATOM 0 HA2 GLY A 21 0.648 -11.132 -5.442 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -0.510 -12.076 -4.527 1.00 0.00 H new ATOM 306 N PHE A 22 -0.663 -8.817 -4.491 1.00 0.00 N ATOM 307 CA PHE A 22 -1.572 -7.658 -4.562 1.00 0.00 C ATOM 308 C PHE A 22 -1.738 -7.121 -5.976 1.00 0.00 C ATOM 309 O PHE A 22 -0.790 -6.862 -6.691 1.00 0.00 O ATOM 310 CB PHE A 22 -0.902 -6.633 -3.660 1.00 0.00 C ATOM 311 CG PHE A 22 -1.280 -6.903 -2.223 1.00 0.00 C ATOM 312 CD1 PHE A 22 -1.996 -8.062 -1.878 1.00 0.00 C ATOM 313 CD2 PHE A 22 -0.933 -5.981 -1.237 1.00 0.00 C ATOM 314 CE1 PHE A 22 -2.363 -8.286 -0.554 1.00 0.00 C ATOM 315 CE2 PHE A 22 -1.309 -6.203 0.090 1.00 0.00 C ATOM 316 CZ PHE A 22 -2.027 -7.358 0.430 1.00 0.00 C ATOM 0 H PHE A 22 0.288 -8.593 -4.200 1.00 0.00 H new ATOM 0 HA PHE A 22 -2.585 -7.916 -4.254 1.00 0.00 H new ATOM 0 HB2 PHE A 22 0.181 -6.682 -3.778 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -1.209 -5.627 -3.945 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.262 -8.779 -2.640 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -0.374 -5.095 -1.499 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -2.909 -9.180 -0.289 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.047 -5.485 0.853 1.00 0.00 H new ATOM 0 HZ PHE A 22 -2.320 -7.529 1.455 1.00 0.00 H new ATOM 326 N SER A 23 -2.965 -6.946 -6.358 1.00 0.00 N ATOM 327 CA SER A 23 -3.290 -6.414 -7.702 1.00 0.00 C ATOM 328 C SER A 23 -2.649 -5.038 -7.903 1.00 0.00 C ATOM 329 O SER A 23 -1.525 -4.799 -7.509 1.00 0.00 O ATOM 330 CB SER A 23 -4.811 -6.282 -7.693 1.00 0.00 C ATOM 331 OG SER A 23 -5.319 -6.558 -8.992 1.00 0.00 O ATOM 0 H SER A 23 -3.778 -7.155 -5.779 1.00 0.00 H new ATOM 0 HA SER A 23 -2.923 -7.055 -8.503 1.00 0.00 H new ATOM 0 HB2 SER A 23 -5.242 -6.972 -6.968 1.00 0.00 H new ATOM 0 HB3 SER A 23 -5.098 -5.276 -7.385 1.00 0.00 H new ATOM 0 HG SER A 23 -6.295 -6.475 -8.986 1.00 0.00 H new ATOM 337 N ASP A 24 -3.368 -4.132 -8.508 1.00 0.00 N ATOM 338 CA ASP A 24 -2.824 -2.766 -8.735 1.00 0.00 C ATOM 339 C ASP A 24 -3.917 -1.866 -9.318 1.00 0.00 C ATOM 340 O ASP A 24 -3.644 -0.934 -10.047 1.00 0.00 O ATOM 341 CB ASP A 24 -1.683 -2.957 -9.734 1.00 0.00 C ATOM 342 CG ASP A 24 -0.925 -1.641 -9.908 1.00 0.00 C ATOM 343 OD1 ASP A 24 -0.567 -1.048 -8.903 1.00 0.00 O ATOM 344 OD2 ASP A 24 -0.716 -1.246 -11.043 1.00 0.00 O ATOM 0 H ASP A 24 -4.315 -4.282 -8.856 1.00 0.00 H new ATOM 0 HA ASP A 24 -2.477 -2.292 -7.817 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -1.005 -3.735 -9.382 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -2.079 -3.290 -10.694 1.00 0.00 H new ATOM 349 N GLU A 25 -5.155 -2.140 -8.996 1.00 0.00 N ATOM 350 CA GLU A 25 -6.267 -1.299 -9.525 1.00 0.00 C ATOM 351 C GLU A 25 -5.889 0.178 -9.420 1.00 0.00 C ATOM 352 O GLU A 25 -5.324 0.610 -8.434 1.00 0.00 O ATOM 353 CB GLU A 25 -7.464 -1.615 -8.628 1.00 0.00 C ATOM 354 CG GLU A 25 -8.460 -2.489 -9.393 1.00 0.00 C ATOM 355 CD GLU A 25 -9.106 -1.670 -10.511 1.00 0.00 C ATOM 356 OE1 GLU A 25 -9.004 -0.455 -10.462 1.00 0.00 O ATOM 357 OE2 GLU A 25 -9.692 -2.271 -11.396 1.00 0.00 O ATOM 0 H GLU A 25 -5.442 -2.909 -8.390 1.00 0.00 H new ATOM 0 HA GLU A 25 -6.485 -1.502 -10.573 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -7.130 -2.129 -7.727 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -7.946 -0.691 -8.308 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -7.951 -3.357 -9.812 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -9.226 -2.865 -8.714 1.00 0.00 H new ATOM 364 N GLY A 26 -6.180 0.956 -10.426 1.00 0.00 N ATOM 365 CA GLY A 26 -5.813 2.397 -10.366 1.00 0.00 C ATOM 366 C GLY A 26 -4.371 2.510 -9.872 1.00 0.00 C ATOM 367 O GLY A 26 -3.974 3.501 -9.292 1.00 0.00 O ATOM 0 H GLY A 26 -6.652 0.659 -11.280 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -5.913 2.855 -11.350 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -6.486 2.932 -9.696 1.00 0.00 H new ATOM 371 N GLY A 27 -3.588 1.490 -10.098 1.00 0.00 N ATOM 372 CA GLY A 27 -2.172 1.513 -9.648 1.00 0.00 C ATOM 373 C GLY A 27 -2.107 1.864 -8.161 1.00 0.00 C ATOM 374 O GLY A 27 -1.392 2.763 -7.763 1.00 0.00 O ATOM 0 H GLY A 27 -3.873 0.637 -10.579 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -1.710 0.541 -9.822 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -1.608 2.243 -10.228 1.00 0.00 H new ATOM 378 N TRP A 28 -2.844 1.171 -7.330 1.00 0.00 N ATOM 379 CA TRP A 28 -2.807 1.490 -5.886 1.00 0.00 C ATOM 380 C TRP A 28 -1.603 0.838 -5.211 1.00 0.00 C ATOM 381 O TRP A 28 -1.127 1.324 -4.204 1.00 0.00 O ATOM 382 CB TRP A 28 -4.122 0.959 -5.319 1.00 0.00 C ATOM 383 CG TRP A 28 -4.154 -0.530 -5.296 1.00 0.00 C ATOM 384 CD1 TRP A 28 -4.974 -1.288 -6.042 1.00 0.00 C ATOM 385 CD2 TRP A 28 -3.394 -1.444 -4.478 1.00 0.00 C ATOM 386 NE1 TRP A 28 -4.741 -2.623 -5.754 1.00 0.00 N ATOM 387 CE2 TRP A 28 -3.779 -2.766 -4.792 1.00 0.00 C ATOM 388 CE3 TRP A 28 -2.414 -1.258 -3.514 1.00 0.00 C ATOM 389 CZ2 TRP A 28 -3.208 -3.860 -4.163 1.00 0.00 C ATOM 390 CZ3 TRP A 28 -1.841 -2.342 -2.877 1.00 0.00 C ATOM 391 CH2 TRP A 28 -2.231 -3.647 -3.193 1.00 0.00 C ATOM 0 H TRP A 28 -3.463 0.405 -7.594 1.00 0.00 H new ATOM 0 HA TRP A 28 -2.702 2.561 -5.710 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -4.262 1.341 -4.308 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -4.953 1.331 -5.919 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -5.698 -0.917 -6.752 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -5.225 -3.401 -6.202 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -2.096 -0.258 -3.259 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -3.515 -4.863 -4.421 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -1.082 -2.179 -2.126 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -1.777 -4.486 -2.687 1.00 0.00 H new ATOM 402 N LEU A 29 -1.088 -0.237 -5.740 1.00 0.00 N ATOM 403 CA LEU A 29 0.096 -0.858 -5.086 1.00 0.00 C ATOM 404 C LEU A 29 1.104 0.246 -4.757 1.00 0.00 C ATOM 405 O LEU A 29 1.820 0.184 -3.777 1.00 0.00 O ATOM 406 CB LEU A 29 0.656 -1.852 -6.108 1.00 0.00 C ATOM 407 CG LEU A 29 0.504 -3.279 -5.566 1.00 0.00 C ATOM 408 CD1 LEU A 29 1.329 -4.248 -6.407 1.00 0.00 C ATOM 409 CD2 LEU A 29 1.000 -3.339 -4.122 1.00 0.00 C ATOM 0 H LEU A 29 -1.428 -0.705 -6.580 1.00 0.00 H new ATOM 0 HA LEU A 29 -0.143 -1.370 -4.154 1.00 0.00 H new ATOM 0 HB2 LEU A 29 0.127 -1.753 -7.056 1.00 0.00 H new ATOM 0 HB3 LEU A 29 1.706 -1.636 -6.305 1.00 0.00 H new ATOM 0 HG LEU A 29 -0.549 -3.558 -5.610 1.00 0.00 H new ATOM 0 HD11 LEU A 29 1.215 -5.259 -6.015 1.00 0.00 H new ATOM 0 HD12 LEU A 29 0.983 -4.219 -7.440 1.00 0.00 H new ATOM 0 HD13 LEU A 29 2.380 -3.960 -6.368 1.00 0.00 H new ATOM 0 HD21 LEU A 29 0.890 -4.354 -3.741 1.00 0.00 H new ATOM 0 HD22 LEU A 29 2.050 -3.050 -4.086 1.00 0.00 H new ATOM 0 HD23 LEU A 29 0.414 -2.656 -3.507 1.00 0.00 H new ATOM 421 N THR A 30 1.135 1.273 -5.564 1.00 0.00 N ATOM 422 CA THR A 30 2.059 2.412 -5.303 1.00 0.00 C ATOM 423 C THR A 30 1.285 3.596 -4.702 1.00 0.00 C ATOM 424 O THR A 30 1.844 4.429 -4.015 1.00 0.00 O ATOM 425 CB THR A 30 2.627 2.782 -6.677 1.00 0.00 C ATOM 426 OG1 THR A 30 3.618 1.833 -7.048 1.00 0.00 O ATOM 427 CG2 THR A 30 3.251 4.178 -6.616 1.00 0.00 C ATOM 0 H THR A 30 0.556 1.371 -6.398 1.00 0.00 H new ATOM 0 HA THR A 30 2.845 2.154 -4.593 1.00 0.00 H new ATOM 0 HB THR A 30 1.825 2.779 -7.415 1.00 0.00 H new ATOM 0 HG1 THR A 30 3.982 2.067 -7.928 1.00 0.00 H new ATOM 0 HG21 THR A 30 3.654 4.439 -7.594 1.00 0.00 H new ATOM 0 HG22 THR A 30 2.490 4.905 -6.331 1.00 0.00 H new ATOM 0 HG23 THR A 30 4.054 4.186 -5.879 1.00 0.00 H new ATOM 435 N ARG A 31 0.007 3.690 -4.978 1.00 0.00 N ATOM 436 CA ARG A 31 -0.798 4.835 -4.447 1.00 0.00 C ATOM 437 C ARG A 31 -1.614 4.435 -3.211 1.00 0.00 C ATOM 438 O ARG A 31 -1.722 5.206 -2.280 1.00 0.00 O ATOM 439 CB ARG A 31 -1.729 5.226 -5.595 1.00 0.00 C ATOM 440 CG ARG A 31 -2.639 6.370 -5.146 1.00 0.00 C ATOM 441 CD ARG A 31 -4.016 6.214 -5.797 1.00 0.00 C ATOM 442 NE ARG A 31 -4.696 7.520 -5.568 1.00 0.00 N ATOM 443 CZ ARG A 31 -5.921 7.698 -5.981 1.00 0.00 C ATOM 444 NH1 ARG A 31 -6.832 6.799 -5.730 1.00 0.00 N ATOM 445 NH2 ARG A 31 -6.234 8.777 -6.645 1.00 0.00 N ATOM 0 H ARG A 31 -0.514 3.023 -5.548 1.00 0.00 H new ATOM 0 HA ARG A 31 -0.155 5.655 -4.127 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -1.145 5.531 -6.463 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -2.329 4.368 -5.899 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -2.736 6.367 -4.060 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -2.200 7.328 -5.424 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -3.928 5.995 -6.861 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -4.575 5.393 -5.348 1.00 0.00 H new ATOM 0 HE ARG A 31 -4.204 8.274 -5.089 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -6.587 5.956 -5.211 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -7.789 6.939 -6.053 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -5.521 9.480 -6.841 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -7.191 8.917 -6.968 1.00 0.00 H new ATOM 459 N LEU A 32 -2.201 3.254 -3.197 1.00 0.00 N ATOM 460 CA LEU A 32 -3.016 2.832 -2.007 1.00 0.00 C ATOM 461 C LEU A 32 -2.382 3.394 -0.738 1.00 0.00 C ATOM 462 O LEU A 32 -2.969 4.176 -0.015 1.00 0.00 O ATOM 463 CB LEU A 32 -2.947 1.312 -1.963 1.00 0.00 C ATOM 464 CG LEU A 32 -3.666 0.806 -0.711 1.00 0.00 C ATOM 465 CD1 LEU A 32 -5.162 0.670 -1.000 1.00 0.00 C ATOM 466 CD2 LEU A 32 -3.098 -0.559 -0.317 1.00 0.00 C ATOM 0 H LEU A 32 -2.151 2.571 -3.953 1.00 0.00 H new ATOM 0 HA LEU A 32 -4.043 3.190 -2.077 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -3.408 0.890 -2.856 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -1.907 0.984 -1.956 1.00 0.00 H new ATOM 0 HG LEU A 32 -3.517 1.513 0.105 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -5.674 0.309 -0.108 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -5.568 1.641 -1.283 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -5.312 -0.038 -1.815 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -3.609 -0.922 0.575 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -3.248 -1.265 -1.134 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -2.032 -0.464 -0.111 1.00 0.00 H new ATOM 478 N LEU A 33 -1.151 3.023 -0.499 1.00 0.00 N ATOM 479 CA LEU A 33 -0.417 3.547 0.678 1.00 0.00 C ATOM 480 C LEU A 33 -0.646 5.049 0.753 1.00 0.00 C ATOM 481 O LEU A 33 -1.262 5.564 1.666 1.00 0.00 O ATOM 482 CB LEU A 33 1.046 3.268 0.338 1.00 0.00 C ATOM 483 CG LEU A 33 1.536 2.031 1.079 1.00 0.00 C ATOM 484 CD1 LEU A 33 1.699 0.887 0.083 1.00 0.00 C ATOM 485 CD2 LEU A 33 2.890 2.336 1.716 1.00 0.00 C ATOM 0 H LEU A 33 -0.622 2.372 -1.079 1.00 0.00 H new ATOM 0 HA LEU A 33 -0.723 3.105 1.626 1.00 0.00 H new ATOM 0 HB2 LEU A 33 1.155 3.123 -0.737 1.00 0.00 H new ATOM 0 HB3 LEU A 33 1.659 4.128 0.607 1.00 0.00 H new ATOM 0 HG LEU A 33 0.819 1.751 1.850 1.00 0.00 H new ATOM 0 HD11 LEU A 33 2.050 -0.003 0.605 1.00 0.00 H new ATOM 0 HD12 LEU A 33 0.739 0.676 -0.389 1.00 0.00 H new ATOM 0 HD13 LEU A 33 2.424 1.169 -0.680 1.00 0.00 H new ATOM 0 HD21 LEU A 33 3.248 1.455 2.249 1.00 0.00 H new ATOM 0 HD22 LEU A 33 3.605 2.606 0.939 1.00 0.00 H new ATOM 0 HD23 LEU A 33 2.784 3.165 2.416 1.00 0.00 H new ATOM 497 N GLN A 34 -0.153 5.742 -0.228 1.00 0.00 N ATOM 498 CA GLN A 34 -0.314 7.205 -0.289 1.00 0.00 C ATOM 499 C GLN A 34 -1.795 7.582 -0.177 1.00 0.00 C ATOM 500 O GLN A 34 -2.143 8.622 0.347 1.00 0.00 O ATOM 501 CB GLN A 34 0.237 7.558 -1.666 1.00 0.00 C ATOM 502 CG GLN A 34 1.688 8.016 -1.530 1.00 0.00 C ATOM 503 CD GLN A 34 1.908 9.276 -2.368 1.00 0.00 C ATOM 504 OE1 GLN A 34 1.712 10.377 -1.894 1.00 0.00 O ATOM 505 NE2 GLN A 34 2.311 9.158 -3.604 1.00 0.00 N ATOM 0 H GLN A 34 0.367 5.340 -1.008 1.00 0.00 H new ATOM 0 HA GLN A 34 0.194 7.733 0.518 1.00 0.00 H new ATOM 0 HB2 GLN A 34 0.178 6.693 -2.326 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -0.364 8.347 -2.119 1.00 0.00 H new ATOM 0 HG2 GLN A 34 1.920 8.217 -0.484 1.00 0.00 H new ATOM 0 HG3 GLN A 34 2.362 7.225 -1.860 1.00 0.00 H new ATOM 0 HE21 GLN A 34 2.475 8.233 -4.001 1.00 0.00 H new ATOM 0 HE22 GLN A 34 2.462 9.991 -4.173 1.00 0.00 H new ATOM 514 N THR A 35 -2.673 6.747 -0.670 1.00 0.00 N ATOM 515 CA THR A 35 -4.119 7.061 -0.597 1.00 0.00 C ATOM 516 C THR A 35 -4.659 6.797 0.812 1.00 0.00 C ATOM 517 O THR A 35 -5.779 7.143 1.131 1.00 0.00 O ATOM 518 CB THR A 35 -4.773 6.133 -1.612 1.00 0.00 C ATOM 519 OG1 THR A 35 -4.580 6.654 -2.920 1.00 0.00 O ATOM 520 CG2 THR A 35 -6.271 6.011 -1.324 1.00 0.00 C ATOM 0 H THR A 35 -2.444 5.861 -1.120 1.00 0.00 H new ATOM 0 HA THR A 35 -4.324 8.110 -0.812 1.00 0.00 H new ATOM 0 HB THR A 35 -4.317 5.145 -1.540 1.00 0.00 H new ATOM 0 HG1 THR A 35 -5.119 7.465 -3.032 1.00 0.00 H new ATOM 0 HG21 THR A 35 -6.729 5.345 -2.055 1.00 0.00 H new ATOM 0 HG22 THR A 35 -6.417 5.606 -0.323 1.00 0.00 H new ATOM 0 HG23 THR A 35 -6.735 6.995 -1.388 1.00 0.00 H new ATOM 528 N LYS A 36 -3.876 6.183 1.657 1.00 0.00 N ATOM 529 CA LYS A 36 -4.359 5.897 3.039 1.00 0.00 C ATOM 530 C LYS A 36 -3.194 5.923 4.036 1.00 0.00 C ATOM 531 O LYS A 36 -3.191 5.214 5.022 1.00 0.00 O ATOM 532 CB LYS A 36 -4.973 4.499 2.955 1.00 0.00 C ATOM 533 CG LYS A 36 -6.023 4.339 4.056 1.00 0.00 C ATOM 534 CD LYS A 36 -7.155 3.441 3.554 1.00 0.00 C ATOM 535 CE LYS A 36 -8.294 3.434 4.576 1.00 0.00 C ATOM 536 NZ LYS A 36 -8.780 2.026 4.600 1.00 0.00 N ATOM 0 H LYS A 36 -2.928 5.868 1.452 1.00 0.00 H new ATOM 0 HA LYS A 36 -5.077 6.640 3.388 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -5.430 4.348 1.977 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -4.197 3.742 3.064 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -5.568 3.906 4.947 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -6.417 5.314 4.342 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -7.519 3.800 2.591 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -6.787 2.427 3.397 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -7.944 3.748 5.559 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -9.089 4.121 4.286 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -9.563 1.941 5.279 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -9.113 1.757 3.652 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -8.004 1.396 4.886 1.00 0.00 H new ATOM 550 N ASN A 37 -2.214 6.749 3.793 1.00 0.00 N ATOM 551 CA ASN A 37 -1.057 6.842 4.729 1.00 0.00 C ATOM 552 C ASN A 37 -0.464 5.459 5.028 1.00 0.00 C ATOM 553 O ASN A 37 -0.363 5.051 6.168 1.00 0.00 O ATOM 554 CB ASN A 37 -1.646 7.458 5.994 1.00 0.00 C ATOM 555 CG ASN A 37 -0.553 7.594 7.056 1.00 0.00 C ATOM 556 OD1 ASN A 37 0.294 8.458 6.964 1.00 0.00 O ATOM 557 ND2 ASN A 37 -0.539 6.769 8.068 1.00 0.00 N ATOM 0 H ASN A 37 -2.164 7.367 2.983 1.00 0.00 H new ATOM 0 HA ASN A 37 -0.241 7.431 4.312 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -2.073 8.436 5.770 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -2.457 6.835 6.370 1.00 0.00 H new ATOM 0 HD21 ASN A 37 0.184 6.850 8.782 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -1.252 6.043 8.144 1.00 0.00 H new ATOM 564 N TYR A 38 -0.057 4.741 4.015 1.00 0.00 N ATOM 565 CA TYR A 38 0.547 3.393 4.252 1.00 0.00 C ATOM 566 C TYR A 38 -0.382 2.535 5.107 1.00 0.00 C ATOM 567 O TYR A 38 0.004 2.003 6.129 1.00 0.00 O ATOM 568 CB TYR A 38 1.853 3.681 4.987 1.00 0.00 C ATOM 569 CG TYR A 38 2.730 4.572 4.135 1.00 0.00 C ATOM 570 CD1 TYR A 38 2.358 4.881 2.817 1.00 0.00 C ATOM 571 CD2 TYR A 38 3.916 5.093 4.662 1.00 0.00 C ATOM 572 CE1 TYR A 38 3.168 5.702 2.037 1.00 0.00 C ATOM 573 CE2 TYR A 38 4.723 5.920 3.878 1.00 0.00 C ATOM 574 CZ TYR A 38 4.353 6.225 2.567 1.00 0.00 C ATOM 575 OH TYR A 38 5.153 7.050 1.801 1.00 0.00 O ATOM 0 H TYR A 38 -0.115 5.026 3.037 1.00 0.00 H new ATOM 0 HA TYR A 38 0.711 2.840 3.327 1.00 0.00 H new ATOM 0 HB2 TYR A 38 1.646 4.164 5.942 1.00 0.00 H new ATOM 0 HB3 TYR A 38 2.371 2.748 5.208 1.00 0.00 H new ATOM 0 HD1 TYR A 38 1.442 4.481 2.407 1.00 0.00 H new ATOM 0 HD2 TYR A 38 4.208 4.856 5.675 1.00 0.00 H new ATOM 0 HE1 TYR A 38 2.882 5.935 1.022 1.00 0.00 H new ATOM 0 HE2 TYR A 38 5.637 6.325 4.287 1.00 0.00 H new ATOM 0 HH TYR A 38 6.095 6.832 1.960 1.00 0.00 H new ATOM 585 N ASP A 39 -1.604 2.396 4.687 1.00 0.00 N ATOM 586 CA ASP A 39 -2.577 1.567 5.460 1.00 0.00 C ATOM 587 C ASP A 39 -2.682 0.174 4.844 1.00 0.00 C ATOM 588 O ASP A 39 -3.694 -0.485 4.963 1.00 0.00 O ATOM 589 CB ASP A 39 -3.909 2.304 5.339 1.00 0.00 C ATOM 590 CG ASP A 39 -4.440 2.632 6.736 1.00 0.00 C ATOM 591 OD1 ASP A 39 -3.660 3.101 7.549 1.00 0.00 O ATOM 592 OD2 ASP A 39 -5.617 2.411 6.969 1.00 0.00 O ATOM 0 H ASP A 39 -1.977 2.821 3.838 1.00 0.00 H new ATOM 0 HA ASP A 39 -2.276 1.437 6.499 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -3.779 3.221 4.764 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -4.629 1.689 4.800 1.00 0.00 H new ATOM 597 N ILE A 40 -1.653 -0.289 4.182 1.00 0.00 N ATOM 598 CA ILE A 40 -1.742 -1.645 3.574 1.00 0.00 C ATOM 599 C ILE A 40 -2.207 -2.647 4.620 1.00 0.00 C ATOM 600 O ILE A 40 -2.725 -3.686 4.291 1.00 0.00 O ATOM 601 CB ILE A 40 -0.348 -2.001 3.062 1.00 0.00 C ATOM 602 CG1 ILE A 40 0.722 -1.521 4.042 1.00 0.00 C ATOM 603 CG2 ILE A 40 -0.127 -1.341 1.704 1.00 0.00 C ATOM 604 CD1 ILE A 40 2.029 -2.263 3.751 1.00 0.00 C ATOM 0 H ILE A 40 -0.772 0.204 4.039 1.00 0.00 H new ATOM 0 HA ILE A 40 -2.460 -1.666 2.755 1.00 0.00 H new ATOM 0 HB ILE A 40 -0.273 -3.084 2.966 1.00 0.00 H new ATOM 0 HG12 ILE A 40 0.869 -0.446 3.943 1.00 0.00 H new ATOM 0 HG13 ILE A 40 0.404 -1.706 5.068 1.00 0.00 H new ATOM 0 HG21 ILE A 40 0.867 -1.593 1.335 1.00 0.00 H new ATOM 0 HG22 ILE A 40 -0.877 -1.699 0.999 1.00 0.00 H new ATOM 0 HG23 ILE A 40 -0.213 -0.259 1.807 1.00 0.00 H new ATOM 0 HD11 ILE A 40 2.800 -1.928 4.445 1.00 0.00 H new ATOM 0 HD12 ILE A 40 1.873 -3.335 3.872 1.00 0.00 H new ATOM 0 HD13 ILE A 40 2.346 -2.055 2.729 1.00 0.00 H new ATOM 616 N GLY A 41 -2.056 -2.338 5.880 1.00 0.00 N ATOM 617 CA GLY A 41 -2.536 -3.283 6.928 1.00 0.00 C ATOM 618 C GLY A 41 -4.060 -3.250 6.899 1.00 0.00 C ATOM 619 O GLY A 41 -4.714 -4.242 6.641 1.00 0.00 O ATOM 0 H GLY A 41 -1.625 -1.481 6.226 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -2.169 -4.291 6.735 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -2.163 -2.991 7.910 1.00 0.00 H new ATOM 623 N ALA A 42 -4.628 -2.100 7.117 1.00 0.00 N ATOM 624 CA ALA A 42 -6.100 -1.971 7.054 1.00 0.00 C ATOM 625 C ALA A 42 -6.526 -2.206 5.612 1.00 0.00 C ATOM 626 O ALA A 42 -7.538 -2.820 5.337 1.00 0.00 O ATOM 627 CB ALA A 42 -6.377 -0.530 7.483 1.00 0.00 C ATOM 0 H ALA A 42 -4.128 -1.239 7.338 1.00 0.00 H new ATOM 0 HA ALA A 42 -6.639 -2.678 7.684 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -7.451 -0.345 7.465 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -5.998 -0.372 8.493 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -5.879 0.156 6.797 1.00 0.00 H new ATOM 633 N ALA A 43 -5.730 -1.749 4.687 1.00 0.00 N ATOM 634 CA ALA A 43 -6.053 -1.974 3.261 1.00 0.00 C ATOM 635 C ALA A 43 -5.887 -3.460 2.967 1.00 0.00 C ATOM 636 O ALA A 43 -6.592 -4.022 2.162 1.00 0.00 O ATOM 637 CB ALA A 43 -5.033 -1.145 2.479 1.00 0.00 C ATOM 0 H ALA A 43 -4.870 -1.229 4.862 1.00 0.00 H new ATOM 0 HA ALA A 43 -7.070 -1.686 2.995 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -5.211 -1.263 1.410 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -5.134 -0.094 2.750 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -4.026 -1.487 2.719 1.00 0.00 H new ATOM 643 N LEU A 44 -4.968 -4.108 3.637 1.00 0.00 N ATOM 644 CA LEU A 44 -4.779 -5.567 3.410 1.00 0.00 C ATOM 645 C LEU A 44 -6.140 -6.233 3.364 1.00 0.00 C ATOM 646 O LEU A 44 -6.374 -7.156 2.620 1.00 0.00 O ATOM 647 CB LEU A 44 -3.991 -6.078 4.614 1.00 0.00 C ATOM 648 CG LEU A 44 -2.819 -6.947 4.152 1.00 0.00 C ATOM 649 CD1 LEU A 44 -3.359 -8.172 3.413 1.00 0.00 C ATOM 650 CD2 LEU A 44 -1.900 -6.145 3.221 1.00 0.00 C ATOM 0 H LEU A 44 -4.345 -3.690 4.328 1.00 0.00 H new ATOM 0 HA LEU A 44 -4.257 -5.778 2.476 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -3.620 -5.236 5.198 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -4.645 -6.655 5.267 1.00 0.00 H new ATOM 0 HG LEU A 44 -2.245 -7.266 5.022 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -2.527 -8.794 3.082 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -3.999 -8.748 4.082 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -3.937 -7.849 2.547 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -1.070 -6.774 2.899 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -2.464 -5.814 2.349 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -1.512 -5.276 3.753 1.00 0.00 H new ATOM 662 N ASP A 45 -7.047 -5.768 4.162 1.00 0.00 N ATOM 663 CA ASP A 45 -8.392 -6.379 4.165 1.00 0.00 C ATOM 664 C ASP A 45 -9.051 -6.175 2.804 1.00 0.00 C ATOM 665 O ASP A 45 -9.828 -6.988 2.345 1.00 0.00 O ATOM 666 CB ASP A 45 -9.131 -5.679 5.328 1.00 0.00 C ATOM 667 CG ASP A 45 -10.346 -4.893 4.816 1.00 0.00 C ATOM 668 OD1 ASP A 45 -10.147 -3.809 4.294 1.00 0.00 O ATOM 669 OD2 ASP A 45 -11.451 -5.390 4.959 1.00 0.00 O ATOM 0 H ASP A 45 -6.916 -4.992 4.811 1.00 0.00 H new ATOM 0 HA ASP A 45 -8.392 -7.458 4.318 1.00 0.00 H new ATOM 0 HB2 ASP A 45 -9.455 -6.422 6.057 1.00 0.00 H new ATOM 0 HB3 ASP A 45 -8.448 -5.004 5.843 1.00 0.00 H new ATOM 674 N THR A 46 -8.709 -5.120 2.143 1.00 0.00 N ATOM 675 CA THR A 46 -9.263 -4.877 0.799 1.00 0.00 C ATOM 676 C THR A 46 -8.222 -5.304 -0.225 1.00 0.00 C ATOM 677 O THR A 46 -8.534 -5.632 -1.353 1.00 0.00 O ATOM 678 CB THR A 46 -9.552 -3.364 0.729 1.00 0.00 C ATOM 679 OG1 THR A 46 -10.665 -3.142 -0.126 1.00 0.00 O ATOM 680 CG2 THR A 46 -8.333 -2.596 0.187 1.00 0.00 C ATOM 0 H THR A 46 -8.062 -4.407 2.480 1.00 0.00 H new ATOM 0 HA THR A 46 -10.176 -5.437 0.597 1.00 0.00 H new ATOM 0 HB THR A 46 -9.769 -3.003 1.734 1.00 0.00 H new ATOM 0 HG1 THR A 46 -10.855 -2.182 -0.173 1.00 0.00 H new ATOM 0 HG21 THR A 46 -8.562 -1.531 0.147 1.00 0.00 H new ATOM 0 HG22 THR A 46 -7.479 -2.759 0.844 1.00 0.00 H new ATOM 0 HG23 THR A 46 -8.094 -2.953 -0.815 1.00 0.00 H new ATOM 688 N ILE A 47 -6.982 -5.301 0.169 1.00 0.00 N ATOM 689 CA ILE A 47 -5.916 -5.703 -0.758 1.00 0.00 C ATOM 690 C ILE A 47 -5.713 -7.218 -0.712 1.00 0.00 C ATOM 691 O ILE A 47 -5.221 -7.809 -1.652 1.00 0.00 O ATOM 692 CB ILE A 47 -4.705 -4.954 -0.282 1.00 0.00 C ATOM 693 CG1 ILE A 47 -5.053 -3.474 -0.267 1.00 0.00 C ATOM 694 CG2 ILE A 47 -3.567 -5.192 -1.258 1.00 0.00 C ATOM 695 CD1 ILE A 47 -5.362 -3.000 -1.689 1.00 0.00 C ATOM 0 H ILE A 47 -6.668 -5.034 1.102 1.00 0.00 H new ATOM 0 HA ILE A 47 -6.143 -5.471 -1.799 1.00 0.00 H new ATOM 0 HB ILE A 47 -4.406 -5.286 0.712 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -5.913 -3.300 0.379 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -4.223 -2.900 0.145 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -2.681 -4.653 -0.923 1.00 0.00 H new ATOM 0 HG22 ILE A 47 -3.346 -6.258 -1.306 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -3.856 -4.836 -2.247 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -5.611 -1.939 -1.673 1.00 0.00 H new ATOM 0 HD12 ILE A 47 -4.490 -3.159 -2.323 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -6.206 -3.565 -2.085 1.00 0.00 H new ATOM 707 N GLN A 48 -6.115 -7.881 0.345 1.00 0.00 N ATOM 708 CA GLN A 48 -5.961 -9.349 0.342 1.00 0.00 C ATOM 709 C GLN A 48 -7.287 -9.969 -0.087 1.00 0.00 C ATOM 710 O GLN A 48 -7.389 -11.158 -0.314 1.00 0.00 O ATOM 711 CB GLN A 48 -5.572 -9.770 1.749 1.00 0.00 C ATOM 712 CG GLN A 48 -4.305 -10.631 1.682 1.00 0.00 C ATOM 713 CD GLN A 48 -4.476 -11.713 0.610 1.00 0.00 C ATOM 714 OE1 GLN A 48 -3.699 -11.712 -0.445 1.00 0.00 O flip ATOM 715 NE2 GLN A 48 -5.326 -12.572 0.731 1.00 0.00 N flip ATOM 0 H GLN A 48 -6.531 -7.474 1.183 1.00 0.00 H new ATOM 0 HA GLN A 48 -5.190 -9.683 -0.353 1.00 0.00 H new ATOM 0 HB2 GLN A 48 -5.397 -8.891 2.370 1.00 0.00 H new ATOM 0 HB3 GLN A 48 -6.384 -10.331 2.212 1.00 0.00 H new ATOM 0 HG2 GLN A 48 -3.441 -10.008 1.450 1.00 0.00 H new ATOM 0 HG3 GLN A 48 -4.114 -11.092 2.651 1.00 0.00 H new ATOM 0 HE21 GLN A 48 -5.933 -12.577 1.551 1.00 0.00 H new ATOM 0 HE22 GLN A 48 -5.433 -13.289 0.013 1.00 0.00 H new ATOM 724 N TYR A 49 -8.302 -9.151 -0.228 1.00 0.00 N ATOM 725 CA TYR A 49 -9.623 -9.664 -0.672 1.00 0.00 C ATOM 726 C TYR A 49 -9.946 -10.990 0.023 1.00 0.00 C ATOM 727 O TYR A 49 -9.302 -11.374 0.979 1.00 0.00 O ATOM 728 CB TYR A 49 -9.446 -9.857 -2.176 1.00 0.00 C ATOM 729 CG TYR A 49 -8.904 -8.581 -2.790 1.00 0.00 C ATOM 730 CD1 TYR A 49 -7.525 -8.320 -2.770 1.00 0.00 C ATOM 731 CD2 TYR A 49 -9.780 -7.662 -3.382 1.00 0.00 C ATOM 732 CE1 TYR A 49 -7.025 -7.138 -3.340 1.00 0.00 C ATOM 733 CE2 TYR A 49 -9.279 -6.484 -3.950 1.00 0.00 C ATOM 734 CZ TYR A 49 -7.903 -6.223 -3.930 1.00 0.00 C ATOM 735 OH TYR A 49 -7.413 -5.061 -4.492 1.00 0.00 O ATOM 0 H TYR A 49 -8.266 -8.147 -0.052 1.00 0.00 H new ATOM 0 HA TYR A 49 -10.447 -8.993 -0.431 1.00 0.00 H new ATOM 0 HB2 TYR A 49 -8.763 -10.684 -2.369 1.00 0.00 H new ATOM 0 HB3 TYR A 49 -10.400 -10.117 -2.635 1.00 0.00 H new ATOM 0 HD1 TYR A 49 -6.848 -9.029 -2.316 1.00 0.00 H new ATOM 0 HD2 TYR A 49 -10.841 -7.862 -3.400 1.00 0.00 H new ATOM 0 HE1 TYR A 49 -5.964 -6.936 -3.323 1.00 0.00 H new ATOM 0 HE2 TYR A 49 -9.955 -5.775 -4.405 1.00 0.00 H new ATOM 0 HH TYR A 49 -8.155 -4.537 -4.859 1.00 0.00 H new