USER MOD reduce.3.24.130724 H: found=0, std=0, add=365, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 366 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 21 TYR OH : rot 150:sc= 0 USER MOD Set 1.2: A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 157:sc= 0 (180deg=-0.193) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= -7.56! C(o=-7.6!,f=-19!) USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=-0.023) USER MOD Single : A 29 SER OG : rot 180:sc= 0.00252 USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 ASN : amide:sc= -0.115 K(o=-0.11,f=-2!) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.0182) USER MOD Single : A 53 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 MET CE :methyl -135:sc= -5.84! (180deg=-12.8!) USER MOD Single : A 55 GLN : amide:sc= -0.325 X(o=-0.32,f=0) USER MOD Single : A 58 GLN : amide:sc= -0.0377 X(o=-0.038,f=-0.038) USER MOD ----------------------------------------------------------------- ATOM 185 N LEU A 15 2.940 -3.352 -4.932 1.00 0.00 N ATOM 186 CA LEU A 15 2.011 -2.615 -4.082 1.00 0.00 C ATOM 187 C LEU A 15 1.061 -1.766 -4.922 1.00 0.00 C ATOM 188 O LEU A 15 -0.066 -1.488 -4.513 1.00 0.00 O ATOM 189 CB LEU A 15 2.778 -1.726 -3.103 1.00 0.00 C ATOM 190 CG LEU A 15 3.370 -0.442 -3.685 1.00 0.00 C ATOM 191 CD1 LEU A 15 2.371 0.700 -3.583 1.00 0.00 C ATOM 192 CD2 LEU A 15 4.667 -0.081 -2.975 1.00 0.00 C ATOM 0 HA LEU A 15 1.421 -3.338 -3.519 1.00 0.00 H new ATOM 0 HB2 LEU A 15 2.108 -1.456 -2.287 1.00 0.00 H new ATOM 0 HB3 LEU A 15 3.588 -2.312 -2.669 1.00 0.00 H new ATOM 0 HG LEU A 15 3.591 -0.613 -4.739 1.00 0.00 H new ATOM 0 HD11 LEU A 15 2.810 1.606 -4.002 1.00 0.00 H new ATOM 0 HD12 LEU A 15 1.468 0.444 -4.137 1.00 0.00 H new ATOM 0 HD13 LEU A 15 2.118 0.870 -2.536 1.00 0.00 H new ATOM 0 HD21 LEU A 15 5.073 0.835 -3.403 1.00 0.00 H new ATOM 0 HD22 LEU A 15 4.471 0.070 -1.914 1.00 0.00 H new ATOM 0 HD23 LEU A 15 5.387 -0.890 -3.099 1.00 0.00 H new ATOM 204 N SER A 16 1.524 -1.358 -6.099 1.00 0.00 N ATOM 205 CA SER A 16 0.717 -0.540 -6.996 1.00 0.00 C ATOM 206 C SER A 16 -0.513 -1.305 -7.473 1.00 0.00 C ATOM 207 O SER A 16 -1.529 -0.711 -7.834 1.00 0.00 O ATOM 208 CB SER A 16 1.549 -0.091 -8.198 1.00 0.00 C ATOM 209 OG SER A 16 2.775 0.487 -7.783 1.00 0.00 O ATOM 0 H SER A 16 2.454 -1.581 -6.454 1.00 0.00 H new ATOM 0 HA SER A 16 0.384 0.339 -6.444 1.00 0.00 H new ATOM 0 HB2 SER A 16 1.747 -0.945 -8.846 1.00 0.00 H new ATOM 0 HB3 SER A 16 0.983 0.632 -8.786 1.00 0.00 H new ATOM 0 HG SER A 16 3.289 0.764 -8.570 1.00 0.00 H new ATOM 215 N LEU A 17 -0.415 -2.631 -7.468 1.00 0.00 N ATOM 216 CA LEU A 17 -1.518 -3.481 -7.900 1.00 0.00 C ATOM 217 C LEU A 17 -2.529 -3.673 -6.775 1.00 0.00 C ATOM 218 O LEU A 17 -3.739 -3.566 -6.986 1.00 0.00 O ATOM 219 CB LEU A 17 -0.991 -4.840 -8.363 1.00 0.00 C ATOM 220 CG LEU A 17 -0.139 -4.831 -9.633 1.00 0.00 C ATOM 221 CD1 LEU A 17 0.509 -6.190 -9.851 1.00 0.00 C ATOM 222 CD2 LEU A 17 -0.983 -4.441 -10.838 1.00 0.00 C ATOM 0 H LEU A 17 0.417 -3.140 -7.169 1.00 0.00 H new ATOM 0 HA LEU A 17 -2.018 -2.989 -8.734 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -0.400 -5.273 -7.556 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -1.842 -5.502 -8.525 1.00 0.00 H new ATOM 0 HG LEU A 17 0.651 -4.090 -9.512 1.00 0.00 H new ATOM 0 HD11 LEU A 17 1.111 -6.164 -10.759 1.00 0.00 H new ATOM 0 HD12 LEU A 17 1.146 -6.430 -9.000 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -0.265 -6.951 -9.950 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -0.361 -4.440 -11.733 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -1.794 -5.158 -10.961 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -1.399 -3.445 -10.684 1.00 0.00 H new ATOM 234 N LEU A 18 -2.028 -3.955 -5.578 1.00 0.00 N ATOM 235 CA LEU A 18 -2.887 -4.160 -4.416 1.00 0.00 C ATOM 236 C LEU A 18 -3.884 -3.015 -4.267 1.00 0.00 C ATOM 237 O LEU A 18 -5.059 -3.233 -3.973 1.00 0.00 O ATOM 238 CB LEU A 18 -2.043 -4.285 -3.147 1.00 0.00 C ATOM 239 CG LEU A 18 -1.510 -5.683 -2.830 1.00 0.00 C ATOM 240 CD1 LEU A 18 -0.337 -5.602 -1.865 1.00 0.00 C ATOM 241 CD2 LEU A 18 -2.616 -6.557 -2.258 1.00 0.00 C ATOM 0 H LEU A 18 -1.031 -4.047 -5.386 1.00 0.00 H new ATOM 0 HA LEU A 18 -3.444 -5.085 -4.566 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -1.195 -3.605 -3.230 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -2.642 -3.946 -2.302 1.00 0.00 H new ATOM 0 HG LEU A 18 -1.159 -6.136 -3.757 1.00 0.00 H new ATOM 0 HD11 LEU A 18 0.029 -6.606 -1.651 1.00 0.00 H new ATOM 0 HD12 LEU A 18 0.463 -5.012 -2.313 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -0.661 -5.129 -0.938 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -2.219 -7.548 -2.038 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -2.998 -6.107 -1.341 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -3.424 -6.643 -2.984 1.00 0.00 H new ATOM 253 N LYS A 19 -3.406 -1.792 -4.473 1.00 0.00 N ATOM 254 CA LYS A 19 -4.253 -0.610 -4.366 1.00 0.00 C ATOM 255 C LYS A 19 -5.599 -0.843 -5.044 1.00 0.00 C ATOM 256 O LYS A 19 -6.639 -0.420 -4.541 1.00 0.00 O ATOM 257 CB LYS A 19 -3.558 0.601 -4.992 1.00 0.00 C ATOM 258 CG LYS A 19 -2.498 1.223 -4.099 1.00 0.00 C ATOM 259 CD LYS A 19 -2.352 2.712 -4.362 1.00 0.00 C ATOM 260 CE LYS A 19 -1.380 2.984 -5.502 1.00 0.00 C ATOM 261 NZ LYS A 19 0.037 2.881 -5.059 1.00 0.00 N ATOM 0 H LYS A 19 -2.435 -1.594 -4.715 1.00 0.00 H new ATOM 0 HA LYS A 19 -4.427 -0.414 -3.308 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -3.097 0.299 -5.932 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -4.307 1.355 -5.232 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -2.761 1.061 -3.054 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -1.542 0.727 -4.268 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -3.326 3.137 -4.604 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -2.002 3.210 -3.458 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -1.560 2.275 -6.310 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -1.563 3.980 -5.905 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 0.644 2.683 -5.880 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 0.330 3.777 -4.620 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 0.129 2.110 -4.367 1.00 0.00 H new ATOM 275 N ALA A 20 -5.573 -1.520 -6.186 1.00 0.00 N ATOM 276 CA ALA A 20 -6.791 -1.812 -6.932 1.00 0.00 C ATOM 277 C ALA A 20 -7.926 -2.206 -5.993 1.00 0.00 C ATOM 278 O ALA A 20 -8.973 -1.560 -5.961 1.00 0.00 O ATOM 279 CB ALA A 20 -6.537 -2.916 -7.948 1.00 0.00 C ATOM 0 H ALA A 20 -4.720 -1.878 -6.616 1.00 0.00 H new ATOM 0 HA ALA A 20 -7.089 -0.908 -7.463 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -7.455 -3.123 -8.497 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -5.761 -2.598 -8.645 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -6.212 -3.819 -7.431 1.00 0.00 H new ATOM 285 N TYR A 21 -7.713 -3.273 -5.228 1.00 0.00 N ATOM 286 CA TYR A 21 -8.719 -3.755 -4.291 1.00 0.00 C ATOM 287 C TYR A 21 -8.978 -2.729 -3.193 1.00 0.00 C ATOM 288 O TYR A 21 -10.116 -2.322 -2.962 1.00 0.00 O ATOM 289 CB TYR A 21 -8.275 -5.081 -3.672 1.00 0.00 C ATOM 290 CG TYR A 21 -8.038 -6.176 -4.688 1.00 0.00 C ATOM 291 CD1 TYR A 21 -9.086 -6.696 -5.436 1.00 0.00 C ATOM 292 CD2 TYR A 21 -6.764 -6.688 -4.901 1.00 0.00 C ATOM 293 CE1 TYR A 21 -8.874 -7.697 -6.366 1.00 0.00 C ATOM 294 CE2 TYR A 21 -6.542 -7.687 -5.829 1.00 0.00 C ATOM 295 CZ TYR A 21 -7.600 -8.187 -6.559 1.00 0.00 C ATOM 296 OH TYR A 21 -7.384 -9.183 -7.484 1.00 0.00 O ATOM 0 H TYR A 21 -6.852 -3.819 -5.240 1.00 0.00 H new ATOM 0 HA TYR A 21 -9.647 -3.911 -4.842 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -7.358 -4.919 -3.105 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -9.033 -5.413 -2.963 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -10.085 -6.312 -5.289 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -5.933 -6.298 -4.331 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -9.701 -8.092 -6.937 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -5.546 -8.074 -5.982 1.00 0.00 H new ATOM 0 HH TYR A 21 -6.479 -9.098 -7.851 1.00 0.00 H new ATOM 306 N TYR A 22 -7.911 -2.314 -2.518 1.00 0.00 N ATOM 307 CA TYR A 22 -8.020 -1.335 -1.442 1.00 0.00 C ATOM 308 C TYR A 22 -8.860 -0.138 -1.878 1.00 0.00 C ATOM 309 O TYR A 22 -9.425 0.572 -1.047 1.00 0.00 O ATOM 310 CB TYR A 22 -6.630 -0.867 -1.007 1.00 0.00 C ATOM 311 CG TYR A 22 -6.659 0.227 0.036 1.00 0.00 C ATOM 312 CD1 TYR A 22 -7.005 -0.050 1.352 1.00 0.00 C ATOM 313 CD2 TYR A 22 -6.341 1.537 -0.297 1.00 0.00 C ATOM 314 CE1 TYR A 22 -7.033 0.948 2.309 1.00 0.00 C ATOM 315 CE2 TYR A 22 -6.365 2.541 0.653 1.00 0.00 C ATOM 316 CZ TYR A 22 -6.711 2.240 1.954 1.00 0.00 C ATOM 317 OH TYR A 22 -6.738 3.238 2.902 1.00 0.00 O ATOM 0 H TYR A 22 -6.961 -2.640 -2.697 1.00 0.00 H new ATOM 0 HA TYR A 22 -8.515 -1.814 -0.597 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -6.076 -1.719 -0.613 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -6.086 -0.510 -1.881 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -7.257 -1.062 1.633 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -6.070 1.775 -1.315 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -7.305 0.716 3.328 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -6.114 3.555 0.378 1.00 0.00 H new ATOM 0 HH TYR A 22 -6.484 4.089 2.488 1.00 0.00 H new ATOM 327 N ALA A 23 -8.935 0.079 -3.186 1.00 0.00 N ATOM 328 CA ALA A 23 -9.707 1.186 -3.734 1.00 0.00 C ATOM 329 C ALA A 23 -11.153 1.141 -3.251 1.00 0.00 C ATOM 330 O ALA A 23 -11.729 2.167 -2.884 1.00 0.00 O ATOM 331 CB ALA A 23 -9.654 1.167 -5.255 1.00 0.00 C ATOM 0 H ALA A 23 -8.470 -0.498 -3.887 1.00 0.00 H new ATOM 0 HA ALA A 23 -9.263 2.116 -3.379 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -10.236 2.000 -5.650 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -8.619 1.259 -5.584 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -10.070 0.228 -5.622 1.00 0.00 H new ATOM 337 N LEU A 24 -11.734 -0.053 -3.254 1.00 0.00 N ATOM 338 CA LEU A 24 -13.115 -0.234 -2.817 1.00 0.00 C ATOM 339 C LEU A 24 -13.167 -0.810 -1.406 1.00 0.00 C ATOM 340 O LEU A 24 -14.008 -0.419 -0.597 1.00 0.00 O ATOM 341 CB LEU A 24 -13.862 -1.152 -3.786 1.00 0.00 C ATOM 342 CG LEU A 24 -13.188 -2.488 -4.098 1.00 0.00 C ATOM 343 CD1 LEU A 24 -14.229 -3.552 -4.405 1.00 0.00 C ATOM 344 CD2 LEU A 24 -12.217 -2.337 -5.260 1.00 0.00 C ATOM 0 H LEU A 24 -11.271 -0.911 -3.554 1.00 0.00 H new ATOM 0 HA LEU A 24 -13.599 0.742 -2.808 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -14.851 -1.354 -3.375 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -14.010 -0.615 -4.723 1.00 0.00 H new ATOM 0 HG LEU A 24 -12.625 -2.803 -3.219 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -13.730 -4.496 -4.625 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -14.884 -3.679 -3.543 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -14.820 -3.245 -5.268 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -11.746 -3.298 -5.468 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -12.757 -1.998 -6.144 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -11.451 -1.606 -5.001 1.00 0.00 H new ATOM 356 N ASN A 25 -12.264 -1.742 -1.119 1.00 0.00 N ATOM 357 CA ASN A 25 -12.208 -2.372 0.195 1.00 0.00 C ATOM 358 C ASN A 25 -11.084 -1.773 1.036 1.00 0.00 C ATOM 359 O ASN A 25 -9.972 -2.302 1.069 1.00 0.00 O ATOM 360 CB ASN A 25 -12.006 -3.880 0.050 1.00 0.00 C ATOM 361 CG ASN A 25 -12.254 -4.623 1.350 1.00 0.00 C ATOM 362 OD1 ASN A 25 -11.815 -4.194 2.417 1.00 0.00 O ATOM 363 ND2 ASN A 25 -12.960 -5.745 1.265 1.00 0.00 N ATOM 0 H ASN A 25 -11.562 -2.077 -1.778 1.00 0.00 H new ATOM 0 HA ASN A 25 -13.155 -2.187 0.702 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -12.679 -4.262 -0.718 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -10.989 -4.077 -0.290 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -13.158 -6.288 2.105 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -13.304 -6.063 0.359 1.00 0.00 H new ATOM 370 N ALA A 26 -11.382 -0.672 1.716 1.00 0.00 N ATOM 371 CA ALA A 26 -10.398 -0.004 2.560 1.00 0.00 C ATOM 372 C ALA A 26 -9.822 -0.966 3.595 1.00 0.00 C ATOM 373 O ALA A 26 -8.616 -1.208 3.623 1.00 0.00 O ATOM 374 CB ALA A 26 -11.023 1.201 3.246 1.00 0.00 C ATOM 0 H ALA A 26 -12.298 -0.223 1.699 1.00 0.00 H new ATOM 0 HA ALA A 26 -9.581 0.338 1.925 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -10.277 1.690 3.873 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -11.381 1.903 2.493 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -11.859 0.875 3.864 1.00 0.00 H new ATOM 380 N GLN A 27 -10.690 -1.507 4.442 1.00 0.00 N ATOM 381 CA GLN A 27 -10.266 -2.440 5.479 1.00 0.00 C ATOM 382 C GLN A 27 -10.904 -3.810 5.274 1.00 0.00 C ATOM 383 O GLN A 27 -11.898 -4.158 5.911 1.00 0.00 O ATOM 384 CB GLN A 27 -10.628 -1.896 6.863 1.00 0.00 C ATOM 385 CG GLN A 27 -12.103 -1.567 7.020 1.00 0.00 C ATOM 386 CD GLN A 27 -12.360 -0.545 8.108 1.00 0.00 C ATOM 387 OE1 GLN A 27 -11.793 -0.625 9.198 1.00 0.00 O ATOM 388 NE2 GLN A 27 -13.219 0.426 7.819 1.00 0.00 N ATOM 0 H GLN A 27 -11.692 -1.316 4.431 1.00 0.00 H new ATOM 0 HA GLN A 27 -9.184 -2.551 5.412 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -10.346 -2.630 7.618 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -10.041 -0.998 7.056 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -12.490 -1.189 6.073 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -12.653 -2.480 7.247 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -13.667 0.455 6.903 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -13.431 1.143 8.513 1.00 0.00 H new ATOM 397 N PRO A 28 -10.321 -4.605 4.365 1.00 0.00 N ATOM 398 CA PRO A 28 -10.817 -5.948 4.056 1.00 0.00 C ATOM 399 C PRO A 28 -10.589 -6.928 5.202 1.00 0.00 C ATOM 400 O PRO A 28 -9.847 -6.639 6.141 1.00 0.00 O ATOM 401 CB PRO A 28 -9.993 -6.358 2.832 1.00 0.00 C ATOM 402 CG PRO A 28 -8.740 -5.557 2.934 1.00 0.00 C ATOM 403 CD PRO A 28 -9.133 -4.253 3.570 1.00 0.00 C ATOM 0 HA PRO A 28 -11.893 -5.955 3.885 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -9.781 -7.427 2.837 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -10.526 -6.143 1.906 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -7.993 -6.075 3.536 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -8.300 -5.394 1.950 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -8.334 -3.855 4.196 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -9.361 -3.494 2.822 1.00 0.00 H new ATOM 411 N SER A 29 -11.232 -8.089 5.119 1.00 0.00 N ATOM 412 CA SER A 29 -11.103 -9.110 6.152 1.00 0.00 C ATOM 413 C SER A 29 -10.091 -10.175 5.739 1.00 0.00 C ATOM 414 O SER A 29 -9.470 -10.079 4.681 1.00 0.00 O ATOM 415 CB SER A 29 -12.461 -9.760 6.430 1.00 0.00 C ATOM 416 OG SER A 29 -13.086 -10.168 5.227 1.00 0.00 O ATOM 0 H SER A 29 -11.847 -8.346 4.347 1.00 0.00 H new ATOM 0 HA SER A 29 -10.746 -8.628 7.062 1.00 0.00 H new ATOM 0 HB2 SER A 29 -12.328 -10.621 7.085 1.00 0.00 H new ATOM 0 HB3 SER A 29 -13.104 -9.055 6.957 1.00 0.00 H new ATOM 0 HG SER A 29 -13.951 -10.582 5.431 1.00 0.00 H new ATOM 422 N ALA A 30 -9.933 -11.190 6.582 1.00 0.00 N ATOM 423 CA ALA A 30 -9.001 -12.275 6.305 1.00 0.00 C ATOM 424 C ALA A 30 -9.445 -13.086 5.092 1.00 0.00 C ATOM 425 O ALA A 30 -8.696 -13.236 4.126 1.00 0.00 O ATOM 426 CB ALA A 30 -8.862 -13.177 7.521 1.00 0.00 C ATOM 0 H ALA A 30 -10.439 -11.283 7.463 1.00 0.00 H new ATOM 0 HA ALA A 30 -8.030 -11.835 6.080 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -8.162 -13.983 7.298 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -8.489 -12.596 8.364 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -9.834 -13.600 7.773 1.00 0.00 H new ATOM 432 N GLU A 31 -10.667 -13.606 5.149 1.00 0.00 N ATOM 433 CA GLU A 31 -11.210 -14.402 4.054 1.00 0.00 C ATOM 434 C GLU A 31 -10.906 -13.754 2.707 1.00 0.00 C ATOM 435 O GLU A 31 -10.628 -14.442 1.725 1.00 0.00 O ATOM 436 CB GLU A 31 -12.722 -14.573 4.219 1.00 0.00 C ATOM 437 CG GLU A 31 -13.109 -15.756 5.091 1.00 0.00 C ATOM 438 CD GLU A 31 -12.974 -15.460 6.571 1.00 0.00 C ATOM 439 OE1 GLU A 31 -13.624 -14.506 7.047 1.00 0.00 O ATOM 440 OE2 GLU A 31 -12.218 -16.181 7.255 1.00 0.00 O ATOM 0 H GLU A 31 -11.299 -13.491 5.941 1.00 0.00 H new ATOM 0 HA GLU A 31 -10.735 -15.383 4.082 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -13.137 -13.663 4.651 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -13.175 -14.694 3.235 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -14.139 -16.041 4.874 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -12.482 -16.610 4.837 1.00 0.00 H new ATOM 447 N GLU A 32 -10.960 -12.427 2.669 1.00 0.00 N ATOM 448 CA GLU A 32 -10.691 -11.686 1.442 1.00 0.00 C ATOM 449 C GLU A 32 -9.191 -11.484 1.246 1.00 0.00 C ATOM 450 O GLU A 32 -8.665 -11.674 0.149 1.00 0.00 O ATOM 451 CB GLU A 32 -11.400 -10.330 1.471 1.00 0.00 C ATOM 452 CG GLU A 32 -12.810 -10.370 0.908 1.00 0.00 C ATOM 453 CD GLU A 32 -13.252 -9.032 0.348 1.00 0.00 C ATOM 454 OE1 GLU A 32 -12.404 -8.326 -0.239 1.00 0.00 O ATOM 455 OE2 GLU A 32 -14.445 -8.690 0.497 1.00 0.00 O ATOM 0 H GLU A 32 -11.188 -11.843 3.473 1.00 0.00 H new ATOM 0 HA GLU A 32 -11.074 -12.270 0.605 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -11.438 -9.971 2.500 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -10.811 -9.609 0.904 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -12.862 -11.124 0.122 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -13.502 -10.678 1.692 1.00 0.00 H new ATOM 462 N LEU A 33 -8.508 -11.097 2.317 1.00 0.00 N ATOM 463 CA LEU A 33 -7.068 -10.866 2.266 1.00 0.00 C ATOM 464 C LEU A 33 -6.348 -12.062 1.649 1.00 0.00 C ATOM 465 O LEU A 33 -5.612 -11.919 0.673 1.00 0.00 O ATOM 466 CB LEU A 33 -6.524 -10.597 3.670 1.00 0.00 C ATOM 467 CG LEU A 33 -6.579 -9.145 4.145 1.00 0.00 C ATOM 468 CD1 LEU A 33 -6.522 -9.077 5.662 1.00 0.00 C ATOM 469 CD2 LEU A 33 -5.445 -8.339 3.530 1.00 0.00 C ATOM 0 H LEU A 33 -8.928 -10.936 3.232 1.00 0.00 H new ATOM 0 HA LEU A 33 -6.886 -9.992 1.640 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -7.081 -11.211 4.377 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -5.487 -10.931 3.706 1.00 0.00 H new ATOM 0 HG LEU A 33 -7.524 -8.712 3.818 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -6.562 -8.036 5.981 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -7.369 -9.619 6.083 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -5.593 -9.528 6.012 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -5.500 -7.308 3.879 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -4.489 -8.772 3.826 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -5.532 -8.359 2.444 1.00 0.00 H new ATOM 481 N SER A 34 -6.567 -13.239 2.223 1.00 0.00 N ATOM 482 CA SER A 34 -5.938 -14.459 1.732 1.00 0.00 C ATOM 483 C SER A 34 -6.028 -14.542 0.212 1.00 0.00 C ATOM 484 O SER A 34 -5.017 -14.681 -0.476 1.00 0.00 O ATOM 485 CB SER A 34 -6.598 -15.688 2.360 1.00 0.00 C ATOM 486 OG SER A 34 -6.204 -16.875 1.695 1.00 0.00 O ATOM 0 H SER A 34 -7.176 -13.374 3.030 1.00 0.00 H new ATOM 0 HA SER A 34 -4.886 -14.435 2.017 1.00 0.00 H new ATOM 0 HB2 SER A 34 -6.327 -15.751 3.414 1.00 0.00 H new ATOM 0 HB3 SER A 34 -7.682 -15.585 2.315 1.00 0.00 H new ATOM 0 HG SER A 34 -6.638 -17.646 2.117 1.00 0.00 H new ATOM 492 N LYS A 35 -7.248 -14.454 -0.308 1.00 0.00 N ATOM 493 CA LYS A 35 -7.474 -14.517 -1.747 1.00 0.00 C ATOM 494 C LYS A 35 -6.658 -13.451 -2.473 1.00 0.00 C ATOM 495 O LYS A 35 -5.806 -13.768 -3.303 1.00 0.00 O ATOM 496 CB LYS A 35 -8.962 -14.338 -2.060 1.00 0.00 C ATOM 497 CG LYS A 35 -9.738 -15.642 -2.095 1.00 0.00 C ATOM 498 CD LYS A 35 -10.910 -15.568 -3.058 1.00 0.00 C ATOM 499 CE LYS A 35 -10.510 -16.006 -4.459 1.00 0.00 C ATOM 500 NZ LYS A 35 -11.623 -15.834 -5.433 1.00 0.00 N ATOM 0 H LYS A 35 -8.096 -14.339 0.247 1.00 0.00 H new ATOM 0 HA LYS A 35 -7.152 -15.498 -2.097 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -9.405 -13.681 -1.312 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -9.064 -13.838 -3.023 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -9.074 -16.454 -2.391 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -10.102 -15.877 -1.095 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -11.720 -16.200 -2.696 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -11.292 -14.548 -3.090 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -9.647 -15.427 -4.788 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -10.203 -17.052 -4.439 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -11.311 -16.144 -6.375 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -12.438 -16.406 -5.133 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -11.899 -14.832 -5.472 1.00 0.00 H new ATOM 514 N ILE A 36 -6.926 -12.190 -2.155 1.00 0.00 N ATOM 515 CA ILE A 36 -6.215 -11.079 -2.775 1.00 0.00 C ATOM 516 C ILE A 36 -4.733 -11.400 -2.942 1.00 0.00 C ATOM 517 O ILE A 36 -4.110 -11.008 -3.928 1.00 0.00 O ATOM 518 CB ILE A 36 -6.360 -9.787 -1.950 1.00 0.00 C ATOM 519 CG1 ILE A 36 -7.834 -9.397 -1.825 1.00 0.00 C ATOM 520 CG2 ILE A 36 -5.559 -8.660 -2.585 1.00 0.00 C ATOM 521 CD1 ILE A 36 -8.100 -8.378 -0.740 1.00 0.00 C ATOM 0 H ILE A 36 -7.630 -11.912 -1.472 1.00 0.00 H new ATOM 0 HA ILE A 36 -6.664 -10.925 -3.756 1.00 0.00 H new ATOM 0 HB ILE A 36 -5.966 -9.967 -0.950 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -8.178 -8.998 -2.779 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -8.422 -10.292 -1.623 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -5.672 -7.754 -1.990 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -4.506 -8.939 -2.625 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -5.925 -8.478 -3.596 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -9.165 -8.149 -0.709 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -7.787 -8.782 0.223 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -7.539 -7.467 -0.951 1.00 0.00 H new ATOM 533 N ALA A 37 -4.175 -12.115 -1.970 1.00 0.00 N ATOM 534 CA ALA A 37 -2.768 -12.492 -2.012 1.00 0.00 C ATOM 535 C ALA A 37 -2.504 -13.511 -3.115 1.00 0.00 C ATOM 536 O ALA A 37 -1.541 -13.387 -3.871 1.00 0.00 O ATOM 537 CB ALA A 37 -2.329 -13.044 -0.663 1.00 0.00 C ATOM 0 H ALA A 37 -4.676 -12.444 -1.145 1.00 0.00 H new ATOM 0 HA ALA A 37 -2.185 -11.598 -2.234 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -1.276 -13.322 -0.709 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -2.471 -12.284 0.105 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -2.926 -13.923 -0.418 1.00 0.00 H new ATOM 543 N ASP A 38 -3.365 -14.519 -3.201 1.00 0.00 N ATOM 544 CA ASP A 38 -3.225 -15.561 -4.211 1.00 0.00 C ATOM 545 C ASP A 38 -3.099 -14.953 -5.604 1.00 0.00 C ATOM 546 O ASP A 38 -2.627 -15.603 -6.537 1.00 0.00 O ATOM 547 CB ASP A 38 -4.423 -16.512 -4.164 1.00 0.00 C ATOM 548 CG ASP A 38 -4.267 -17.687 -5.108 1.00 0.00 C ATOM 549 OD1 ASP A 38 -4.629 -17.548 -6.295 1.00 0.00 O ATOM 550 OD2 ASP A 38 -3.780 -18.747 -4.661 1.00 0.00 O ATOM 0 H ASP A 38 -4.168 -14.636 -2.583 1.00 0.00 H new ATOM 0 HA ASP A 38 -2.316 -16.122 -3.994 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -4.550 -16.882 -3.146 1.00 0.00 H new ATOM 0 HB3 ASP A 38 -5.329 -15.963 -4.419 1.00 0.00 H new ATOM 555 N SER A 39 -3.524 -13.700 -5.739 1.00 0.00 N ATOM 556 CA SER A 39 -3.462 -13.005 -7.019 1.00 0.00 C ATOM 557 C SER A 39 -2.079 -12.402 -7.244 1.00 0.00 C ATOM 558 O SER A 39 -1.481 -12.572 -8.306 1.00 0.00 O ATOM 559 CB SER A 39 -4.526 -11.906 -7.078 1.00 0.00 C ATOM 560 OG SER A 39 -4.542 -11.281 -8.349 1.00 0.00 O ATOM 0 H SER A 39 -3.915 -13.146 -4.977 1.00 0.00 H new ATOM 0 HA SER A 39 -3.655 -13.731 -7.809 1.00 0.00 H new ATOM 0 HB2 SER A 39 -5.506 -12.333 -6.867 1.00 0.00 H new ATOM 0 HB3 SER A 39 -4.329 -11.162 -6.306 1.00 0.00 H new ATOM 0 HG SER A 39 -5.231 -10.584 -8.362 1.00 0.00 H new ATOM 566 N VAL A 40 -1.577 -11.698 -6.236 1.00 0.00 N ATOM 567 CA VAL A 40 -0.263 -11.069 -6.322 1.00 0.00 C ATOM 568 C VAL A 40 0.842 -12.054 -5.955 1.00 0.00 C ATOM 569 O VAL A 40 1.954 -11.654 -5.615 1.00 0.00 O ATOM 570 CB VAL A 40 -0.167 -9.840 -5.400 1.00 0.00 C ATOM 571 CG1 VAL A 40 -1.037 -8.708 -5.926 1.00 0.00 C ATOM 572 CG2 VAL A 40 -0.561 -10.208 -3.977 1.00 0.00 C ATOM 0 H VAL A 40 -2.059 -11.548 -5.350 1.00 0.00 H new ATOM 0 HA VAL A 40 -0.132 -10.749 -7.356 1.00 0.00 H new ATOM 0 HB VAL A 40 0.868 -9.497 -5.389 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -0.956 -7.848 -5.261 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -0.704 -8.427 -6.925 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -2.075 -9.037 -5.969 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -0.487 -9.327 -3.340 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -1.586 -10.578 -3.967 1.00 0.00 H new ATOM 0 HG23 VAL A 40 0.108 -10.983 -3.603 1.00 0.00 H new ATOM 582 N ASN A 41 0.525 -13.344 -6.023 1.00 0.00 N ATOM 583 CA ASN A 41 1.492 -14.386 -5.697 1.00 0.00 C ATOM 584 C ASN A 41 2.199 -14.079 -4.382 1.00 0.00 C ATOM 585 O ASN A 41 3.391 -14.348 -4.227 1.00 0.00 O ATOM 586 CB ASN A 41 2.520 -14.526 -6.822 1.00 0.00 C ATOM 587 CG ASN A 41 2.000 -15.352 -7.982 1.00 0.00 C ATOM 588 OD1 ASN A 41 0.990 -16.044 -7.861 1.00 0.00 O ATOM 589 ND2 ASN A 41 2.691 -15.282 -9.114 1.00 0.00 N ATOM 0 H ASN A 41 -0.393 -13.692 -6.301 1.00 0.00 H new ATOM 0 HA ASN A 41 0.953 -15.327 -5.588 1.00 0.00 H new ATOM 0 HB2 ASN A 41 2.798 -13.535 -7.181 1.00 0.00 H new ATOM 0 HB3 ASN A 41 3.425 -14.988 -6.428 1.00 0.00 H new ATOM 0 HD21 ASN A 41 2.390 -15.816 -9.929 1.00 0.00 H new ATOM 0 HD22 ASN A 41 3.523 -14.694 -9.168 1.00 0.00 H new ATOM 596 N LEU A 42 1.456 -13.518 -3.434 1.00 0.00 N ATOM 597 CA LEU A 42 2.011 -13.174 -2.129 1.00 0.00 C ATOM 598 C LEU A 42 1.206 -13.824 -1.008 1.00 0.00 C ATOM 599 O LEU A 42 0.039 -14.178 -1.173 1.00 0.00 O ATOM 600 CB LEU A 42 2.032 -11.657 -1.944 1.00 0.00 C ATOM 601 CG LEU A 42 3.183 -10.913 -2.622 1.00 0.00 C ATOM 602 CD1 LEU A 42 2.907 -9.417 -2.657 1.00 0.00 C ATOM 603 CD2 LEU A 42 4.496 -11.199 -1.907 1.00 0.00 C ATOM 0 H LEU A 42 0.468 -13.292 -3.544 1.00 0.00 H new ATOM 0 HA LEU A 42 3.033 -13.552 -2.085 1.00 0.00 H new ATOM 0 HB2 LEU A 42 1.093 -11.252 -2.321 1.00 0.00 H new ATOM 0 HB3 LEU A 42 2.066 -11.442 -0.876 1.00 0.00 H new ATOM 0 HG LEU A 42 3.266 -11.269 -3.649 1.00 0.00 H new ATOM 0 HD11 LEU A 42 3.737 -8.905 -3.143 1.00 0.00 H new ATOM 0 HD12 LEU A 42 1.989 -9.229 -3.214 1.00 0.00 H new ATOM 0 HD13 LEU A 42 2.797 -9.043 -1.639 1.00 0.00 H new ATOM 0 HD21 LEU A 42 5.305 -10.662 -2.402 1.00 0.00 H new ATOM 0 HD22 LEU A 42 4.424 -10.871 -0.870 1.00 0.00 H new ATOM 0 HD23 LEU A 42 4.700 -12.269 -1.936 1.00 0.00 H new ATOM 615 N PRO A 43 1.843 -13.982 0.162 1.00 0.00 N ATOM 616 CA PRO A 43 1.203 -14.587 1.335 1.00 0.00 C ATOM 617 C PRO A 43 0.122 -13.693 1.933 1.00 0.00 C ATOM 618 O PRO A 43 -0.147 -12.603 1.424 1.00 0.00 O ATOM 619 CB PRO A 43 2.362 -14.758 2.321 1.00 0.00 C ATOM 620 CG PRO A 43 3.353 -13.720 1.923 1.00 0.00 C ATOM 621 CD PRO A 43 3.234 -13.582 0.430 1.00 0.00 C ATOM 0 HA PRO A 43 0.694 -15.519 1.087 1.00 0.00 H new ATOM 0 HB2 PRO A 43 2.031 -14.616 3.350 1.00 0.00 H new ATOM 0 HB3 PRO A 43 2.790 -15.759 2.259 1.00 0.00 H new ATOM 0 HG2 PRO A 43 3.146 -12.772 2.420 1.00 0.00 H new ATOM 0 HG3 PRO A 43 4.363 -14.015 2.208 1.00 0.00 H new ATOM 0 HD2 PRO A 43 3.429 -12.560 0.104 1.00 0.00 H new ATOM 0 HD3 PRO A 43 3.944 -14.224 -0.091 1.00 0.00 H new ATOM 629 N LEU A 44 -0.494 -14.158 3.013 1.00 0.00 N ATOM 630 CA LEU A 44 -1.546 -13.399 3.680 1.00 0.00 C ATOM 631 C LEU A 44 -0.953 -12.384 4.651 1.00 0.00 C ATOM 632 O LEU A 44 -1.573 -11.365 4.957 1.00 0.00 O ATOM 633 CB LEU A 44 -2.489 -14.345 4.426 1.00 0.00 C ATOM 634 CG LEU A 44 -3.268 -13.735 5.591 1.00 0.00 C ATOM 635 CD1 LEU A 44 -4.322 -12.765 5.080 1.00 0.00 C ATOM 636 CD2 LEU A 44 -3.910 -14.828 6.435 1.00 0.00 C ATOM 0 H LEU A 44 -0.284 -15.057 3.446 1.00 0.00 H new ATOM 0 HA LEU A 44 -2.109 -12.859 2.919 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -3.204 -14.752 3.711 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -1.905 -15.184 4.805 1.00 0.00 H new ATOM 0 HG LEU A 44 -2.570 -13.182 6.219 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -4.866 -12.341 5.924 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -3.839 -11.964 4.521 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -5.018 -13.294 4.429 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -4.460 -14.375 7.260 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -4.595 -15.409 5.818 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -3.135 -15.483 6.833 1.00 0.00 H new ATOM 648 N ASP A 45 0.252 -12.669 5.133 1.00 0.00 N ATOM 649 CA ASP A 45 0.931 -11.779 6.069 1.00 0.00 C ATOM 650 C ASP A 45 1.436 -10.526 5.359 1.00 0.00 C ATOM 651 O ASP A 45 1.123 -9.406 5.760 1.00 0.00 O ATOM 652 CB ASP A 45 2.098 -12.504 6.740 1.00 0.00 C ATOM 653 CG ASP A 45 1.683 -13.217 8.013 1.00 0.00 C ATOM 654 OD1 ASP A 45 0.527 -13.683 8.080 1.00 0.00 O ATOM 655 OD2 ASP A 45 2.514 -13.308 8.940 1.00 0.00 O ATOM 0 H ASP A 45 0.779 -13.509 4.891 1.00 0.00 H new ATOM 0 HA ASP A 45 0.213 -11.478 6.832 1.00 0.00 H new ATOM 0 HB2 ASP A 45 2.521 -13.228 6.043 1.00 0.00 H new ATOM 0 HB3 ASP A 45 2.885 -11.785 6.970 1.00 0.00 H new ATOM 660 N VAL A 46 2.217 -10.725 4.303 1.00 0.00 N ATOM 661 CA VAL A 46 2.765 -9.612 3.536 1.00 0.00 C ATOM 662 C VAL A 46 1.672 -8.622 3.149 1.00 0.00 C ATOM 663 O VAL A 46 1.859 -7.409 3.236 1.00 0.00 O ATOM 664 CB VAL A 46 3.474 -10.105 2.261 1.00 0.00 C ATOM 665 CG1 VAL A 46 3.660 -8.959 1.278 1.00 0.00 C ATOM 666 CG2 VAL A 46 4.810 -10.742 2.607 1.00 0.00 C ATOM 0 H VAL A 46 2.485 -11.647 3.958 1.00 0.00 H new ATOM 0 HA VAL A 46 3.493 -9.113 4.176 1.00 0.00 H new ATOM 0 HB VAL A 46 2.849 -10.862 1.788 1.00 0.00 H new ATOM 0 HG11 VAL A 46 4.163 -9.325 0.383 1.00 0.00 H new ATOM 0 HG12 VAL A 46 2.686 -8.551 1.006 1.00 0.00 H new ATOM 0 HG13 VAL A 46 4.264 -8.178 1.740 1.00 0.00 H new ATOM 0 HG21 VAL A 46 5.297 -11.085 1.694 1.00 0.00 H new ATOM 0 HG22 VAL A 46 5.445 -10.008 3.104 1.00 0.00 H new ATOM 0 HG23 VAL A 46 4.647 -11.590 3.272 1.00 0.00 H new ATOM 676 N VAL A 47 0.529 -9.149 2.718 1.00 0.00 N ATOM 677 CA VAL A 47 -0.595 -8.312 2.318 1.00 0.00 C ATOM 678 C VAL A 47 -1.201 -7.594 3.518 1.00 0.00 C ATOM 679 O VAL A 47 -1.522 -6.408 3.450 1.00 0.00 O ATOM 680 CB VAL A 47 -1.691 -9.141 1.621 1.00 0.00 C ATOM 681 CG1 VAL A 47 -2.929 -8.292 1.379 1.00 0.00 C ATOM 682 CG2 VAL A 47 -1.170 -9.722 0.316 1.00 0.00 C ATOM 0 H VAL A 47 0.358 -10.151 2.637 1.00 0.00 H new ATOM 0 HA VAL A 47 -0.206 -7.574 1.616 1.00 0.00 H new ATOM 0 HB VAL A 47 -1.968 -9.968 2.275 1.00 0.00 H new ATOM 0 HG11 VAL A 47 -3.692 -8.894 0.886 1.00 0.00 H new ATOM 0 HG12 VAL A 47 -3.313 -7.929 2.332 1.00 0.00 H new ATOM 0 HG13 VAL A 47 -2.670 -7.444 0.745 1.00 0.00 H new ATOM 0 HG21 VAL A 47 -1.957 -10.304 -0.163 1.00 0.00 H new ATOM 0 HG22 VAL A 47 -0.864 -8.912 -0.346 1.00 0.00 H new ATOM 0 HG23 VAL A 47 -0.315 -10.366 0.520 1.00 0.00 H new ATOM 692 N LYS A 48 -1.354 -8.322 4.619 1.00 0.00 N ATOM 693 CA LYS A 48 -1.921 -7.755 5.838 1.00 0.00 C ATOM 694 C LYS A 48 -1.173 -6.491 6.248 1.00 0.00 C ATOM 695 O LYS A 48 -1.785 -5.459 6.527 1.00 0.00 O ATOM 696 CB LYS A 48 -1.871 -8.781 6.973 1.00 0.00 C ATOM 697 CG LYS A 48 -3.080 -9.698 7.018 1.00 0.00 C ATOM 698 CD LYS A 48 -2.946 -10.744 8.112 1.00 0.00 C ATOM 699 CE LYS A 48 -4.306 -11.214 8.604 1.00 0.00 C ATOM 700 NZ LYS A 48 -4.821 -10.361 9.710 1.00 0.00 N ATOM 0 H LYS A 48 -1.094 -9.305 4.693 1.00 0.00 H new ATOM 0 HA LYS A 48 -2.960 -7.493 5.639 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -0.971 -9.386 6.865 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -1.789 -8.255 7.924 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -3.980 -9.107 7.187 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -3.199 -10.192 6.054 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -2.380 -11.596 7.735 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -2.380 -10.329 8.946 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -5.015 -11.203 7.776 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -4.232 -12.246 8.946 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -5.750 -10.714 10.017 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -4.157 -10.391 10.510 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -4.917 -9.381 9.377 1.00 0.00 H new ATOM 714 N LYS A 49 0.152 -6.576 6.282 1.00 0.00 N ATOM 715 CA LYS A 49 0.983 -5.438 6.656 1.00 0.00 C ATOM 716 C LYS A 49 0.657 -4.221 5.796 1.00 0.00 C ATOM 717 O LYS A 49 0.156 -3.214 6.295 1.00 0.00 O ATOM 718 CB LYS A 49 2.465 -5.794 6.513 1.00 0.00 C ATOM 719 CG LYS A 49 3.071 -6.387 7.774 1.00 0.00 C ATOM 720 CD LYS A 49 2.912 -7.898 7.813 1.00 0.00 C ATOM 721 CE LYS A 49 3.752 -8.520 8.917 1.00 0.00 C ATOM 722 NZ LYS A 49 4.010 -9.965 8.672 1.00 0.00 N ATOM 0 H LYS A 49 0.674 -7.422 6.055 1.00 0.00 H new ATOM 0 HA LYS A 49 0.773 -5.193 7.697 1.00 0.00 H new ATOM 0 HB2 LYS A 49 2.582 -6.504 5.694 1.00 0.00 H new ATOM 0 HB3 LYS A 49 3.021 -4.897 6.239 1.00 0.00 H new ATOM 0 HG2 LYS A 49 4.129 -6.130 7.826 1.00 0.00 H new ATOM 0 HG3 LYS A 49 2.593 -5.947 8.650 1.00 0.00 H new ATOM 0 HD2 LYS A 49 1.863 -8.150 7.967 1.00 0.00 H new ATOM 0 HD3 LYS A 49 3.203 -8.320 6.851 1.00 0.00 H new ATOM 0 HE2 LYS A 49 4.701 -7.990 8.993 1.00 0.00 H new ATOM 0 HE3 LYS A 49 3.242 -8.399 9.873 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 4.641 -10.335 9.411 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 3.110 -10.487 8.692 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 4.459 -10.085 7.741 1.00 0.00 H new ATOM 736 N TRP A 50 0.944 -4.322 4.504 1.00 0.00 N ATOM 737 CA TRP A 50 0.680 -3.229 3.574 1.00 0.00 C ATOM 738 C TRP A 50 -0.607 -2.500 3.944 1.00 0.00 C ATOM 739 O TRP A 50 -0.600 -1.294 4.192 1.00 0.00 O ATOM 740 CB TRP A 50 0.587 -3.760 2.143 1.00 0.00 C ATOM 741 CG TRP A 50 0.292 -2.693 1.131 1.00 0.00 C ATOM 742 CD1 TRP A 50 1.201 -1.989 0.396 1.00 0.00 C ATOM 743 CD2 TRP A 50 -0.999 -2.211 0.746 1.00 0.00 C ATOM 744 NE1 TRP A 50 0.552 -1.097 -0.423 1.00 0.00 N ATOM 745 CE2 TRP A 50 -0.798 -1.213 -0.227 1.00 0.00 C ATOM 746 CE3 TRP A 50 -2.306 -2.526 1.128 1.00 0.00 C ATOM 747 CZ2 TRP A 50 -1.855 -0.531 -0.822 1.00 0.00 C ATOM 748 CZ3 TRP A 50 -3.354 -1.846 0.537 1.00 0.00 C ATOM 749 CH2 TRP A 50 -3.124 -0.858 -0.428 1.00 0.00 C ATOM 0 H TRP A 50 1.360 -5.149 4.076 1.00 0.00 H new ATOM 0 HA TRP A 50 1.508 -2.522 3.638 1.00 0.00 H new ATOM 0 HB2 TRP A 50 1.526 -4.248 1.882 1.00 0.00 H new ATOM 0 HB3 TRP A 50 -0.192 -4.521 2.095 1.00 0.00 H new ATOM 0 HD1 TRP A 50 2.272 -2.114 0.450 1.00 0.00 H new ATOM 0 HE1 TRP A 50 1.003 -0.452 -1.072 1.00 0.00 H new ATOM 0 HE3 TRP A 50 -2.494 -3.287 1.871 1.00 0.00 H new ATOM 0 HZ2 TRP A 50 -1.680 0.230 -1.568 1.00 0.00 H new ATOM 0 HZ3 TRP A 50 -4.368 -2.081 0.825 1.00 0.00 H new ATOM 0 HH2 TRP A 50 -3.965 -0.344 -0.870 1.00 0.00 H new ATOM 760 N PHE A 51 -1.712 -3.239 3.977 1.00 0.00 N ATOM 761 CA PHE A 51 -3.008 -2.662 4.316 1.00 0.00 C ATOM 762 C PHE A 51 -2.918 -1.835 5.595 1.00 0.00 C ATOM 763 O PHE A 51 -3.313 -0.671 5.624 1.00 0.00 O ATOM 764 CB PHE A 51 -4.054 -3.765 4.482 1.00 0.00 C ATOM 765 CG PHE A 51 -4.719 -4.158 3.193 1.00 0.00 C ATOM 766 CD1 PHE A 51 -5.621 -3.307 2.576 1.00 0.00 C ATOM 767 CD2 PHE A 51 -4.442 -5.379 2.599 1.00 0.00 C ATOM 768 CE1 PHE A 51 -6.235 -3.665 1.390 1.00 0.00 C ATOM 769 CE2 PHE A 51 -5.053 -5.742 1.414 1.00 0.00 C ATOM 770 CZ PHE A 51 -5.951 -4.885 0.809 1.00 0.00 C ATOM 0 H PHE A 51 -1.736 -4.238 3.773 1.00 0.00 H new ATOM 0 HA PHE A 51 -3.309 -2.005 3.500 1.00 0.00 H new ATOM 0 HB2 PHE A 51 -3.579 -4.643 4.919 1.00 0.00 H new ATOM 0 HB3 PHE A 51 -4.815 -3.430 5.187 1.00 0.00 H new ATOM 0 HD1 PHE A 51 -5.848 -2.352 3.027 1.00 0.00 H new ATOM 0 HD2 PHE A 51 -3.741 -6.054 3.067 1.00 0.00 H new ATOM 0 HE1 PHE A 51 -6.936 -2.992 0.919 1.00 0.00 H new ATOM 0 HE2 PHE A 51 -4.828 -6.696 0.961 1.00 0.00 H new ATOM 0 HZ PHE A 51 -6.430 -5.168 -0.117 1.00 0.00 H new ATOM 780 N GLU A 52 -2.393 -2.448 6.652 1.00 0.00 N ATOM 781 CA GLU A 52 -2.253 -1.770 7.937 1.00 0.00 C ATOM 782 C GLU A 52 -1.423 -0.496 7.791 1.00 0.00 C ATOM 783 O GLU A 52 -1.597 0.460 8.546 1.00 0.00 O ATOM 784 CB GLU A 52 -1.602 -2.700 8.962 1.00 0.00 C ATOM 785 CG GLU A 52 -2.530 -3.791 9.469 1.00 0.00 C ATOM 786 CD GLU A 52 -1.787 -4.917 10.161 1.00 0.00 C ATOM 787 OE1 GLU A 52 -1.145 -5.725 9.457 1.00 0.00 O ATOM 788 OE2 GLU A 52 -1.844 -4.988 11.406 1.00 0.00 O ATOM 0 H GLU A 52 -2.058 -3.411 6.644 1.00 0.00 H new ATOM 0 HA GLU A 52 -3.249 -1.498 8.286 1.00 0.00 H new ATOM 0 HB2 GLU A 52 -0.722 -3.162 8.514 1.00 0.00 H new ATOM 0 HB3 GLU A 52 -1.255 -2.108 9.809 1.00 0.00 H new ATOM 0 HG2 GLU A 52 -3.250 -3.356 10.162 1.00 0.00 H new ATOM 0 HG3 GLU A 52 -3.098 -4.197 8.632 1.00 0.00 H new ATOM 795 N LYS A 53 -0.523 -0.493 6.814 1.00 0.00 N ATOM 796 CA LYS A 53 0.334 0.661 6.567 1.00 0.00 C ATOM 797 C LYS A 53 -0.427 1.754 5.825 1.00 0.00 C ATOM 798 O LYS A 53 -0.313 2.935 6.153 1.00 0.00 O ATOM 799 CB LYS A 53 1.565 0.244 5.760 1.00 0.00 C ATOM 800 CG LYS A 53 2.692 -0.315 6.613 1.00 0.00 C ATOM 801 CD LYS A 53 2.345 -1.687 7.165 1.00 0.00 C ATOM 802 CE LYS A 53 3.340 -2.127 8.229 1.00 0.00 C ATOM 803 NZ LYS A 53 4.688 -2.388 7.653 1.00 0.00 N ATOM 0 H LYS A 53 -0.368 -1.277 6.180 1.00 0.00 H new ATOM 0 HA LYS A 53 0.656 1.057 7.530 1.00 0.00 H new ATOM 0 HB2 LYS A 53 1.271 -0.506 5.026 1.00 0.00 H new ATOM 0 HB3 LYS A 53 1.934 1.106 5.205 1.00 0.00 H new ATOM 0 HG2 LYS A 53 3.602 -0.381 6.017 1.00 0.00 H new ATOM 0 HG3 LYS A 53 2.899 0.368 7.437 1.00 0.00 H new ATOM 0 HD2 LYS A 53 1.341 -1.666 7.590 1.00 0.00 H new ATOM 0 HD3 LYS A 53 2.333 -2.415 6.353 1.00 0.00 H new ATOM 0 HE2 LYS A 53 3.416 -1.356 8.996 1.00 0.00 H new ATOM 0 HE3 LYS A 53 2.973 -3.029 8.718 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 5.337 -2.685 8.409 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 4.620 -3.141 6.939 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 5.049 -1.520 7.208 1.00 0.00 H new ATOM 817 N MET A 54 -1.205 1.353 4.824 1.00 0.00 N ATOM 818 CA MET A 54 -1.987 2.299 4.038 1.00 0.00 C ATOM 819 C MET A 54 -3.087 2.933 4.885 1.00 0.00 C ATOM 820 O MET A 54 -3.227 4.155 4.920 1.00 0.00 O ATOM 821 CB MET A 54 -2.602 1.601 2.823 1.00 0.00 C ATOM 822 CG MET A 54 -3.214 2.560 1.817 1.00 0.00 C ATOM 823 SD MET A 54 -2.017 3.152 0.603 1.00 0.00 S ATOM 824 CE MET A 54 -2.665 2.420 -0.897 1.00 0.00 C ATOM 0 H MET A 54 -1.310 0.379 4.539 1.00 0.00 H new ATOM 0 HA MET A 54 -1.317 3.087 3.695 1.00 0.00 H new ATOM 0 HB2 MET A 54 -1.833 1.009 2.327 1.00 0.00 H new ATOM 0 HB3 MET A 54 -3.370 0.906 3.163 1.00 0.00 H new ATOM 0 HG2 MET A 54 -4.035 2.063 1.300 1.00 0.00 H new ATOM 0 HG3 MET A 54 -3.641 3.412 2.346 1.00 0.00 H new ATOM 0 HE1 MET A 54 -1.848 1.980 -1.469 1.00 0.00 H new ATOM 0 HE2 MET A 54 -3.388 1.645 -0.641 1.00 0.00 H new ATOM 0 HE3 MET A 54 -3.154 3.189 -1.495 1.00 0.00 H new ATOM 834 N GLN A 55 -3.861 2.093 5.565 1.00 0.00 N ATOM 835 CA GLN A 55 -4.947 2.574 6.410 1.00 0.00 C ATOM 836 C GLN A 55 -4.437 3.584 7.433 1.00 0.00 C ATOM 837 O GLN A 55 -5.166 4.483 7.848 1.00 0.00 O ATOM 838 CB GLN A 55 -5.620 1.401 7.126 1.00 0.00 C ATOM 839 CG GLN A 55 -6.661 0.688 6.278 1.00 0.00 C ATOM 840 CD GLN A 55 -6.871 -0.753 6.702 1.00 0.00 C ATOM 841 OE1 GLN A 55 -7.104 -1.039 7.875 1.00 0.00 O ATOM 842 NE2 GLN A 55 -6.789 -1.669 5.743 1.00 0.00 N ATOM 0 H GLN A 55 -3.756 1.079 5.547 1.00 0.00 H new ATOM 0 HA GLN A 55 -5.678 3.070 5.771 1.00 0.00 H new ATOM 0 HB2 GLN A 55 -4.857 0.684 7.428 1.00 0.00 H new ATOM 0 HB3 GLN A 55 -6.094 1.766 8.037 1.00 0.00 H new ATOM 0 HG2 GLN A 55 -7.608 1.224 6.345 1.00 0.00 H new ATOM 0 HG3 GLN A 55 -6.353 0.714 5.233 1.00 0.00 H new ATOM 0 HE21 GLN A 55 -6.594 -1.386 4.783 1.00 0.00 H new ATOM 0 HE22 GLN A 55 -6.921 -2.655 5.967 1.00 0.00 H new ATOM 851 N ALA A 56 -3.179 3.426 7.834 1.00 0.00 N ATOM 852 CA ALA A 56 -2.570 4.325 8.808 1.00 0.00 C ATOM 853 C ALA A 56 -2.169 5.645 8.160 1.00 0.00 C ATOM 854 O ALA A 56 -2.112 6.681 8.821 1.00 0.00 O ATOM 855 CB ALA A 56 -1.362 3.663 9.454 1.00 0.00 C ATOM 0 H ALA A 56 -2.563 2.685 7.500 1.00 0.00 H new ATOM 0 HA ALA A 56 -3.309 4.539 9.580 1.00 0.00 H new ATOM 0 HB1 ALA A 56 -0.917 4.345 10.179 1.00 0.00 H new ATOM 0 HB2 ALA A 56 -1.675 2.750 9.960 1.00 0.00 H new ATOM 0 HB3 ALA A 56 -0.627 3.419 8.687 1.00 0.00 H new ATOM 861 N GLY A 57 -1.889 5.600 6.860 1.00 0.00 N ATOM 862 CA GLY A 57 -1.495 6.800 6.144 1.00 0.00 C ATOM 863 C GLY A 57 0.005 6.888 5.941 1.00 0.00 C ATOM 864 O GLY A 57 0.546 7.974 5.738 1.00 0.00 O ATOM 0 H GLY A 57 -1.928 4.755 6.291 1.00 0.00 H new ATOM 0 HA2 GLY A 57 -1.992 6.820 5.174 1.00 0.00 H new ATOM 0 HA3 GLY A 57 -1.836 7.677 6.695 1.00 0.00 H new ATOM 868 N GLN A 58 0.676 5.743 5.999 1.00 0.00 N ATOM 869 CA GLN A 58 2.123 5.696 5.823 1.00 0.00 C ATOM 870 C GLN A 58 2.488 5.572 4.348 1.00 0.00 C ATOM 871 O GLN A 58 3.391 6.254 3.861 1.00 0.00 O ATOM 872 CB GLN A 58 2.716 4.524 6.607 1.00 0.00 C ATOM 873 CG GLN A 58 2.360 4.539 8.085 1.00 0.00 C ATOM 874 CD GLN A 58 2.880 5.771 8.799 1.00 0.00 C ATOM 875 OE1 GLN A 58 4.074 5.877 9.085 1.00 0.00 O ATOM 876 NE2 GLN A 58 1.987 6.710 9.090 1.00 0.00 N ATOM 0 H GLN A 58 0.242 4.835 6.166 1.00 0.00 H new ATOM 0 HA GLN A 58 2.540 6.628 6.205 1.00 0.00 H new ATOM 0 HB2 GLN A 58 2.367 3.590 6.167 1.00 0.00 H new ATOM 0 HB3 GLN A 58 3.801 4.540 6.503 1.00 0.00 H new ATOM 0 HG2 GLN A 58 1.277 4.491 8.194 1.00 0.00 H new ATOM 0 HG3 GLN A 58 2.768 3.648 8.562 1.00 0.00 H new ATOM 0 HE21 GLN A 58 1.008 6.580 8.834 1.00 0.00 H new ATOM 0 HE22 GLN A 58 2.280 7.561 9.569 1.00 0.00 H new ATOM 885 N ILE A 59 1.781 4.698 3.640 1.00 0.00 N ATOM 886 CA ILE A 59 2.029 4.485 2.219 1.00 0.00 C ATOM 887 C ILE A 59 1.553 5.675 1.393 1.00 0.00 C ATOM 888 O ILE A 59 2.321 6.263 0.632 1.00 0.00 O ATOM 889 CB ILE A 59 1.333 3.209 1.710 1.00 0.00 C ATOM 890 CG1 ILE A 59 1.836 1.987 2.480 1.00 0.00 C ATOM 891 CG2 ILE A 59 1.569 3.037 0.217 1.00 0.00 C ATOM 892 CD1 ILE A 59 1.130 0.702 2.100 1.00 0.00 C ATOM 0 H ILE A 59 1.031 4.125 4.027 1.00 0.00 H new ATOM 0 HA ILE A 59 3.107 4.372 2.101 1.00 0.00 H new ATOM 0 HB ILE A 59 0.260 3.305 1.879 1.00 0.00 H new ATOM 0 HG12 ILE A 59 2.905 1.871 2.303 1.00 0.00 H new ATOM 0 HG13 ILE A 59 1.706 2.162 3.548 1.00 0.00 H new ATOM 0 HG21 ILE A 59 1.071 2.131 -0.128 1.00 0.00 H new ATOM 0 HG22 ILE A 59 1.166 3.898 -0.317 1.00 0.00 H new ATOM 0 HG23 ILE A 59 2.639 2.959 0.024 1.00 0.00 H new ATOM 0 HD11 ILE A 59 1.537 -0.123 2.685 1.00 0.00 H new ATOM 0 HD12 ILE A 59 0.063 0.799 2.303 1.00 0.00 H new ATOM 0 HD13 ILE A 59 1.281 0.504 1.039 1.00 0.00 H new