USER MOD reduce.3.24.130724 H: found=0, std=0, add=421, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 414 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 50 CYS SG : rot 70:sc= 0.0287 USER MOD Set 1.2: A 53 CYS SG : rot -64:sc= -1.74 USER MOD Set 1.3: A 66 HIS : no HD1:sc= -2.83! K(o=-4.7!,f=-3.4) USER MOD Set 1.4: A 70 CYS SG : rot 176:sc= -0.204 USER MOD Set 2.1: A 18 CYS SG : rot 168:sc= 0.536 USER MOD Set 2.2: A 21 CYS SG : rot -52:sc= -0.171 USER MOD Set 2.3: A 34 HIS : no HD1:sc= -0.971 K(o=-4,f=-8.1!) USER MOD Set 2.4: A 39 HIS : no HD1:sc= -3.35 K(o=-4,f=-2.2) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 20 HIS : no HD1:sc= -2.32 K(o=-2.3,f=-3) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= -0.0127 K(o=-0.013,f=-1.5!) USER MOD Single : A 28 LYS NZ :NH3+ 162:sc= -0.0705 (180deg=-0.391) USER MOD Single : A 29 GLN : amide:sc= -0.16 X(o=-0.16,f=0) USER MOD Single : A 33 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 42 ASN : amide:sc= -0.289 X(o=-0.29,f=0) USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 52 LYS NZ :NH3+ -141:sc= 0 (180deg=-0.696) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 THR OG1 : rot 40:sc= 0.0232 USER MOD Single : A 58 THR OG1 : rot 180:sc= 0 USER MOD Single : A 61 ASN : amide:sc= -0.0122 K(o=-0.012,f=-1.6!) USER MOD Single : A 62 THR OG1 : rot 180:sc= 0 USER MOD Single : A 63 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 69 ASN : amide:sc= -0.021 X(o=-0.021,f=-0.021) USER MOD ----------------------------------------------------------------- ATOM 193 N TYR A 16 -16.950 3.803 3.651 1.00 0.00 N ATOM 194 CA TYR A 16 -15.960 4.499 2.838 1.00 0.00 C ATOM 195 C TYR A 16 -16.460 4.681 1.408 1.00 0.00 C ATOM 196 O TYR A 16 -16.523 3.727 0.634 1.00 0.00 O ATOM 197 CB TYR A 16 -14.639 3.726 2.833 1.00 0.00 C ATOM 198 CG TYR A 16 -14.065 3.500 4.213 1.00 0.00 C ATOM 199 CD1 TYR A 16 -14.521 2.462 5.016 1.00 0.00 C ATOM 200 CD2 TYR A 16 -13.065 4.325 4.714 1.00 0.00 C ATOM 201 CE1 TYR A 16 -13.999 2.253 6.277 1.00 0.00 C ATOM 202 CE2 TYR A 16 -12.536 4.122 5.974 1.00 0.00 C ATOM 203 CZ TYR A 16 -13.007 3.085 6.752 1.00 0.00 C ATOM 204 OH TYR A 16 -12.484 2.879 8.008 1.00 0.00 O ATOM 0 HA TYR A 16 -15.796 5.484 3.275 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -14.794 2.761 2.351 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -13.912 4.270 2.231 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -15.297 1.807 4.648 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -12.695 5.139 4.108 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -14.366 1.442 6.888 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -11.758 4.771 6.348 1.00 0.00 H new ATOM 0 HH TYR A 16 -11.794 3.551 8.189 1.00 0.00 H new ATOM 214 N ALA A 17 -16.816 5.915 1.066 1.00 0.00 N ATOM 215 CA ALA A 17 -17.308 6.226 -0.270 1.00 0.00 C ATOM 216 C ALA A 17 -16.337 7.134 -1.017 1.00 0.00 C ATOM 217 O ALA A 17 -16.060 8.253 -0.584 1.00 0.00 O ATOM 218 CB ALA A 17 -18.683 6.873 -0.189 1.00 0.00 C ATOM 0 H ALA A 17 -16.773 6.716 1.696 1.00 0.00 H new ATOM 0 HA ALA A 17 -17.390 5.292 -0.826 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -19.038 7.100 -1.194 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -19.379 6.189 0.296 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -18.618 7.795 0.389 1.00 0.00 H new ATOM 224 N CYS A 18 -15.821 6.645 -2.139 1.00 0.00 N ATOM 225 CA CYS A 18 -14.879 7.411 -2.946 1.00 0.00 C ATOM 226 C CYS A 18 -15.507 8.718 -3.421 1.00 0.00 C ATOM 227 O CYS A 18 -16.701 8.774 -3.714 1.00 0.00 O ATOM 228 CB CYS A 18 -14.417 6.587 -4.150 1.00 0.00 C ATOM 229 SG CYS A 18 -12.977 7.284 -5.020 1.00 0.00 S ATOM 0 H CYS A 18 -16.040 5.721 -2.511 1.00 0.00 H new ATOM 0 HA CYS A 18 -14.016 7.648 -2.324 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -14.172 5.579 -3.815 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -15.244 6.497 -4.854 1.00 0.00 H new ATOM 0 HG CYS A 18 -12.505 6.404 -5.852 1.00 0.00 H new ATOM 234 N SER A 19 -14.693 9.767 -3.494 1.00 0.00 N ATOM 235 CA SER A 19 -15.169 11.074 -3.930 1.00 0.00 C ATOM 236 C SER A 19 -15.074 11.209 -5.447 1.00 0.00 C ATOM 237 O SER A 19 -16.011 11.667 -6.101 1.00 0.00 O ATOM 238 CB SER A 19 -14.362 12.185 -3.256 1.00 0.00 C ATOM 239 OG SER A 19 -15.148 13.350 -3.077 1.00 0.00 O ATOM 0 H SER A 19 -13.701 9.737 -3.257 1.00 0.00 H new ATOM 0 HA SER A 19 -16.215 11.167 -3.639 1.00 0.00 H new ATOM 0 HB2 SER A 19 -13.996 11.838 -2.290 1.00 0.00 H new ATOM 0 HB3 SER A 19 -13.487 12.422 -3.862 1.00 0.00 H new ATOM 0 HG SER A 19 -14.610 14.044 -2.643 1.00 0.00 H new ATOM 245 N HIS A 20 -13.934 10.807 -6.000 1.00 0.00 N ATOM 246 CA HIS A 20 -13.715 10.882 -7.440 1.00 0.00 C ATOM 247 C HIS A 20 -14.797 10.116 -8.195 1.00 0.00 C ATOM 248 O HIS A 20 -15.342 10.604 -9.186 1.00 0.00 O ATOM 249 CB HIS A 20 -12.337 10.325 -7.797 1.00 0.00 C ATOM 250 CG HIS A 20 -11.209 11.243 -7.439 1.00 0.00 C ATOM 251 ND1 HIS A 20 -11.108 11.868 -6.214 1.00 0.00 N ATOM 252 CD2 HIS A 20 -10.128 11.638 -8.152 1.00 0.00 C ATOM 253 CE1 HIS A 20 -10.015 12.610 -6.190 1.00 0.00 C ATOM 254 NE2 HIS A 20 -9.402 12.488 -7.353 1.00 0.00 N ATOM 0 H HIS A 20 -13.148 10.426 -5.473 1.00 0.00 H new ATOM 0 HA HIS A 20 -13.763 11.930 -7.736 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -12.196 9.373 -7.286 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -12.303 10.121 -8.867 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -9.882 11.340 -9.161 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -9.680 13.214 -5.360 1.00 0.00 H new ATOM 0 HE2 HIS A 20 -8.531 12.950 -7.616 1.00 0.00 H new ATOM 262 N CYS A 21 -15.104 8.913 -7.721 1.00 0.00 N ATOM 263 CA CYS A 21 -16.120 8.078 -8.351 1.00 0.00 C ATOM 264 C CYS A 21 -17.222 7.720 -7.358 1.00 0.00 C ATOM 265 O CYS A 21 -17.212 8.174 -6.214 1.00 0.00 O ATOM 266 CB CYS A 21 -15.487 6.802 -8.909 1.00 0.00 C ATOM 267 SG CYS A 21 -14.973 5.607 -7.633 1.00 0.00 S ATOM 0 H CYS A 21 -14.663 8.494 -6.902 1.00 0.00 H new ATOM 0 HA CYS A 21 -16.563 8.644 -9.170 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -16.199 6.319 -9.578 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -14.618 7.073 -9.509 1.00 0.00 H new ATOM 0 HG CYS A 21 -14.218 6.204 -6.759 1.00 0.00 H new ATOM 272 N ASP A 22 -18.170 6.904 -7.805 1.00 0.00 N ATOM 273 CA ASP A 22 -19.279 6.483 -6.956 1.00 0.00 C ATOM 274 C ASP A 22 -19.077 5.053 -6.467 1.00 0.00 C ATOM 275 O ASP A 22 -19.943 4.196 -6.645 1.00 0.00 O ATOM 276 CB ASP A 22 -20.601 6.594 -7.716 1.00 0.00 C ATOM 277 CG ASP A 22 -21.803 6.594 -6.791 1.00 0.00 C ATOM 278 OD1 ASP A 22 -21.696 6.035 -5.680 1.00 0.00 O ATOM 279 OD2 ASP A 22 -22.850 7.154 -7.179 1.00 0.00 O ATOM 0 H ASP A 22 -18.193 6.521 -8.750 1.00 0.00 H new ATOM 0 HA ASP A 22 -19.311 7.142 -6.089 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -20.601 7.510 -8.307 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -20.685 5.763 -8.416 1.00 0.00 H new ATOM 284 N LYS A 23 -17.927 4.800 -5.851 1.00 0.00 N ATOM 285 CA LYS A 23 -17.609 3.474 -5.336 1.00 0.00 C ATOM 286 C LYS A 23 -17.525 3.487 -3.813 1.00 0.00 C ATOM 287 O LYS A 23 -17.231 4.518 -3.205 1.00 0.00 O ATOM 288 CB LYS A 23 -16.287 2.978 -5.926 1.00 0.00 C ATOM 289 CG LYS A 23 -16.384 2.583 -7.389 1.00 0.00 C ATOM 290 CD LYS A 23 -16.853 1.147 -7.549 1.00 0.00 C ATOM 291 CE LYS A 23 -16.471 0.584 -8.910 1.00 0.00 C ATOM 292 NZ LYS A 23 -16.915 -0.828 -9.070 1.00 0.00 N ATOM 0 H LYS A 23 -17.199 5.497 -5.696 1.00 0.00 H new ATOM 0 HA LYS A 23 -18.409 2.796 -5.632 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -15.535 3.760 -5.819 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -15.940 2.121 -5.349 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -17.075 3.252 -7.902 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -15.411 2.704 -7.865 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -16.416 0.531 -6.763 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -17.935 1.101 -7.426 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -16.917 1.196 -9.694 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -15.390 0.641 -9.036 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -16.636 -1.175 -10.010 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -16.470 -1.417 -8.337 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -17.949 -0.880 -8.975 1.00 0.00 H new ATOM 306 N THR A 24 -17.784 2.336 -3.200 1.00 0.00 N ATOM 307 CA THR A 24 -17.737 2.216 -1.748 1.00 0.00 C ATOM 308 C THR A 24 -16.928 0.996 -1.323 1.00 0.00 C ATOM 309 O THR A 24 -16.774 0.044 -2.088 1.00 0.00 O ATOM 310 CB THR A 24 -19.152 2.115 -1.147 1.00 0.00 C ATOM 311 OG1 THR A 24 -19.839 0.986 -1.699 1.00 0.00 O ATOM 312 CG2 THR A 24 -19.948 3.382 -1.419 1.00 0.00 C ATOM 0 H THR A 24 -18.028 1.474 -3.687 1.00 0.00 H new ATOM 0 HA THR A 24 -17.254 3.118 -1.372 1.00 0.00 H new ATOM 0 HB THR A 24 -19.056 1.990 -0.068 1.00 0.00 H new ATOM 0 HG1 THR A 24 -20.737 0.928 -1.311 1.00 0.00 H new ATOM 0 HG21 THR A 24 -20.943 3.287 -0.985 1.00 0.00 H new ATOM 0 HG22 THR A 24 -19.438 4.235 -0.972 1.00 0.00 H new ATOM 0 HG23 THR A 24 -20.034 3.534 -2.495 1.00 0.00 H new ATOM 320 N PHE A 25 -16.414 1.030 -0.098 1.00 0.00 N ATOM 321 CA PHE A 25 -15.620 -0.074 0.428 1.00 0.00 C ATOM 322 C PHE A 25 -15.778 -0.184 1.942 1.00 0.00 C ATOM 323 O PHE A 25 -15.789 0.823 2.650 1.00 0.00 O ATOM 324 CB PHE A 25 -14.144 0.115 0.071 1.00 0.00 C ATOM 325 CG PHE A 25 -13.924 0.567 -1.345 1.00 0.00 C ATOM 326 CD1 PHE A 25 -14.150 1.885 -1.709 1.00 0.00 C ATOM 327 CD2 PHE A 25 -13.490 -0.326 -2.312 1.00 0.00 C ATOM 328 CE1 PHE A 25 -13.948 2.304 -3.010 1.00 0.00 C ATOM 329 CE2 PHE A 25 -13.286 0.087 -3.614 1.00 0.00 C ATOM 330 CZ PHE A 25 -13.516 1.404 -3.964 1.00 0.00 C ATOM 0 H PHE A 25 -16.533 1.810 0.549 1.00 0.00 H new ATOM 0 HA PHE A 25 -15.981 -0.997 -0.026 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -13.705 0.846 0.750 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -13.616 -0.825 0.230 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -14.488 2.593 -0.967 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -13.309 -1.357 -2.044 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -14.128 3.334 -3.280 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -12.947 -0.619 -4.358 1.00 0.00 H new ATOM 0 HZ PHE A 25 -13.358 1.729 -4.982 1.00 0.00 H new ATOM 340 N ARG A 26 -15.900 -1.414 2.430 1.00 0.00 N ATOM 341 CA ARG A 26 -16.059 -1.656 3.859 1.00 0.00 C ATOM 342 C ARG A 26 -14.757 -1.380 4.606 1.00 0.00 C ATOM 343 O ARG A 26 -14.766 -1.096 5.803 1.00 0.00 O ATOM 344 CB ARG A 26 -16.505 -3.098 4.107 1.00 0.00 C ATOM 345 CG ARG A 26 -15.602 -4.135 3.459 1.00 0.00 C ATOM 346 CD ARG A 26 -14.432 -4.495 4.361 1.00 0.00 C ATOM 347 NE ARG A 26 -13.825 -5.770 3.987 1.00 0.00 N ATOM 348 CZ ARG A 26 -14.334 -6.952 4.319 1.00 0.00 C ATOM 349 NH1 ARG A 26 -15.453 -7.020 5.028 1.00 0.00 N ATOM 350 NH2 ARG A 26 -13.724 -8.068 3.942 1.00 0.00 N ATOM 0 H ARG A 26 -15.892 -2.258 1.857 1.00 0.00 H new ATOM 0 HA ARG A 26 -16.824 -0.976 4.234 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -16.539 -3.279 5.181 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -17.520 -3.226 3.730 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -16.179 -5.032 3.234 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -15.227 -3.751 2.510 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -13.680 -3.707 4.312 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -14.773 -4.545 5.395 1.00 0.00 H new ATOM 0 HE ARG A 26 -12.963 -5.752 3.441 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -15.925 -6.164 5.320 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -15.842 -7.928 5.282 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -12.863 -8.020 3.397 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -14.116 -8.975 4.197 1.00 0.00 H new ATOM 364 N GLN A 27 -13.641 -1.465 3.890 1.00 0.00 N ATOM 365 CA GLN A 27 -12.332 -1.225 4.486 1.00 0.00 C ATOM 366 C GLN A 27 -11.619 -0.072 3.787 1.00 0.00 C ATOM 367 O GLN A 27 -11.614 0.017 2.559 1.00 0.00 O ATOM 368 CB GLN A 27 -11.475 -2.490 4.411 1.00 0.00 C ATOM 369 CG GLN A 27 -11.470 -3.299 5.698 1.00 0.00 C ATOM 370 CD GLN A 27 -10.398 -4.371 5.710 1.00 0.00 C ATOM 371 OE1 GLN A 27 -9.470 -4.346 4.902 1.00 0.00 O ATOM 372 NE2 GLN A 27 -10.520 -5.320 6.630 1.00 0.00 N ATOM 0 H GLN A 27 -13.617 -1.698 2.897 1.00 0.00 H new ATOM 0 HA GLN A 27 -12.480 -0.956 5.532 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -11.840 -3.118 3.598 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -10.451 -2.211 4.163 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -11.317 -2.628 6.544 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -12.446 -3.765 5.833 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -11.306 -5.302 7.280 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -9.828 -6.067 6.687 1.00 0.00 H new ATOM 381 N LYS A 28 -11.018 0.811 4.578 1.00 0.00 N ATOM 382 CA LYS A 28 -10.301 1.960 4.037 1.00 0.00 C ATOM 383 C LYS A 28 -9.249 1.517 3.024 1.00 0.00 C ATOM 384 O LYS A 28 -9.179 2.049 1.917 1.00 0.00 O ATOM 385 CB LYS A 28 -9.635 2.749 5.166 1.00 0.00 C ATOM 386 CG LYS A 28 -8.765 3.894 4.677 1.00 0.00 C ATOM 387 CD LYS A 28 -8.117 4.636 5.834 1.00 0.00 C ATOM 388 CE LYS A 28 -7.382 5.879 5.357 1.00 0.00 C ATOM 389 NZ LYS A 28 -8.304 6.859 4.720 1.00 0.00 N ATOM 0 H LYS A 28 -11.013 0.753 5.596 1.00 0.00 H new ATOM 0 HA LYS A 28 -11.022 2.601 3.530 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -10.407 3.146 5.825 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -9.026 2.070 5.762 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -7.992 3.507 4.013 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -9.369 4.587 4.092 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -8.880 4.919 6.559 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -7.419 3.974 6.347 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -6.879 6.350 6.202 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -6.608 5.592 4.645 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -7.848 7.793 4.686 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -8.528 6.547 3.753 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -9.181 6.922 5.275 1.00 0.00 H new ATOM 403 N GLN A 29 -8.436 0.540 3.411 1.00 0.00 N ATOM 404 CA GLN A 29 -7.389 0.026 2.536 1.00 0.00 C ATOM 405 C GLN A 29 -7.916 -0.180 1.120 1.00 0.00 C ATOM 406 O GLN A 29 -7.264 0.191 0.143 1.00 0.00 O ATOM 407 CB GLN A 29 -6.838 -1.292 3.084 1.00 0.00 C ATOM 408 CG GLN A 29 -5.957 -2.040 2.097 1.00 0.00 C ATOM 409 CD GLN A 29 -4.557 -1.463 2.010 1.00 0.00 C ATOM 410 OE1 GLN A 29 -3.592 -2.072 2.473 1.00 0.00 O ATOM 411 NE2 GLN A 29 -4.440 -0.282 1.414 1.00 0.00 N ATOM 0 H GLN A 29 -8.482 0.088 4.324 1.00 0.00 H new ATOM 0 HA GLN A 29 -6.585 0.762 2.502 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -6.265 -1.088 3.988 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -7.671 -1.933 3.372 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -5.896 -3.088 2.392 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -6.419 -2.013 1.110 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -5.267 0.187 1.045 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -3.523 0.156 1.326 1.00 0.00 H new ATOM 420 N LEU A 30 -9.100 -0.773 1.015 1.00 0.00 N ATOM 421 CA LEU A 30 -9.716 -1.029 -0.283 1.00 0.00 C ATOM 422 C LEU A 30 -9.922 0.271 -1.053 1.00 0.00 C ATOM 423 O LEU A 30 -9.553 0.377 -2.223 1.00 0.00 O ATOM 424 CB LEU A 30 -11.055 -1.746 -0.101 1.00 0.00 C ATOM 425 CG LEU A 30 -10.988 -3.267 0.043 1.00 0.00 C ATOM 426 CD1 LEU A 30 -10.060 -3.655 1.184 1.00 0.00 C ATOM 427 CD2 LEU A 30 -12.379 -3.843 0.265 1.00 0.00 C ATOM 0 H LEU A 30 -9.653 -1.086 1.813 1.00 0.00 H new ATOM 0 HA LEU A 30 -9.045 -1.667 -0.858 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -11.545 -1.339 0.783 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -11.690 -1.510 -0.955 1.00 0.00 H new ATOM 0 HG LEU A 30 -10.587 -3.683 -0.881 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -10.025 -4.741 1.271 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -9.058 -3.275 0.984 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -10.431 -3.228 2.116 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -12.312 -4.926 0.365 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -12.807 -3.420 1.174 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -13.015 -3.596 -0.585 1.00 0.00 H new ATOM 439 N LEU A 31 -10.513 1.259 -0.389 1.00 0.00 N ATOM 440 CA LEU A 31 -10.766 2.554 -1.010 1.00 0.00 C ATOM 441 C LEU A 31 -9.461 3.301 -1.264 1.00 0.00 C ATOM 442 O LEU A 31 -9.420 4.253 -2.044 1.00 0.00 O ATOM 443 CB LEU A 31 -11.685 3.396 -0.123 1.00 0.00 C ATOM 444 CG LEU A 31 -11.738 4.891 -0.439 1.00 0.00 C ATOM 445 CD1 LEU A 31 -12.241 5.120 -1.856 1.00 0.00 C ATOM 446 CD2 LEU A 31 -12.619 5.618 0.566 1.00 0.00 C ATOM 0 H LEU A 31 -10.826 1.187 0.579 1.00 0.00 H new ATOM 0 HA LEU A 31 -11.255 2.380 -1.968 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -12.695 2.994 -0.196 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -11.368 3.275 0.913 1.00 0.00 H new ATOM 0 HG LEU A 31 -10.728 5.294 -0.365 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -12.272 6.190 -2.063 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -11.570 4.633 -2.563 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -13.242 4.702 -1.959 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -12.645 6.681 0.325 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -13.630 5.212 0.525 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -12.215 5.483 1.569 1.00 0.00 H new ATOM 458 N ASP A 32 -8.396 2.863 -0.602 1.00 0.00 N ATOM 459 CA ASP A 32 -7.088 3.488 -0.758 1.00 0.00 C ATOM 460 C ASP A 32 -6.363 2.934 -1.980 1.00 0.00 C ATOM 461 O ASP A 32 -5.742 3.680 -2.737 1.00 0.00 O ATOM 462 CB ASP A 32 -6.241 3.267 0.497 1.00 0.00 C ATOM 463 CG ASP A 32 -5.038 4.188 0.552 1.00 0.00 C ATOM 464 OD1 ASP A 32 -5.228 5.418 0.461 1.00 0.00 O ATOM 465 OD2 ASP A 32 -3.905 3.678 0.686 1.00 0.00 O ATOM 0 H ASP A 32 -8.413 2.077 0.048 1.00 0.00 H new ATOM 0 HA ASP A 32 -7.239 4.558 -0.902 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -6.858 3.427 1.381 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -5.904 2.231 0.527 1.00 0.00 H new ATOM 470 N MET A 33 -6.446 1.621 -2.166 1.00 0.00 N ATOM 471 CA MET A 33 -5.798 0.967 -3.297 1.00 0.00 C ATOM 472 C MET A 33 -6.632 1.120 -4.565 1.00 0.00 C ATOM 473 O MET A 33 -6.097 1.142 -5.674 1.00 0.00 O ATOM 474 CB MET A 33 -5.573 -0.516 -2.996 1.00 0.00 C ATOM 475 CG MET A 33 -6.861 -1.290 -2.761 1.00 0.00 C ATOM 476 SD MET A 33 -7.633 -1.837 -4.296 1.00 0.00 S ATOM 477 CE MET A 33 -8.702 -3.140 -3.691 1.00 0.00 C ATOM 0 H MET A 33 -6.955 0.989 -1.548 1.00 0.00 H new ATOM 0 HA MET A 33 -4.833 1.448 -3.458 1.00 0.00 H new ATOM 0 HB2 MET A 33 -5.033 -0.969 -3.827 1.00 0.00 H new ATOM 0 HB3 MET A 33 -4.938 -0.607 -2.115 1.00 0.00 H new ATOM 0 HG2 MET A 33 -6.650 -2.158 -2.136 1.00 0.00 H new ATOM 0 HG3 MET A 33 -7.562 -0.663 -2.210 1.00 0.00 H new ATOM 0 HE1 MET A 33 -9.249 -3.578 -4.525 1.00 0.00 H new ATOM 0 HE2 MET A 33 -8.100 -3.909 -3.208 1.00 0.00 H new ATOM 0 HE3 MET A 33 -9.408 -2.726 -2.971 1.00 0.00 H new ATOM 487 N HIS A 34 -7.946 1.226 -4.394 1.00 0.00 N ATOM 488 CA HIS A 34 -8.855 1.377 -5.525 1.00 0.00 C ATOM 489 C HIS A 34 -8.538 2.647 -6.310 1.00 0.00 C ATOM 490 O HIS A 34 -8.562 2.650 -7.541 1.00 0.00 O ATOM 491 CB HIS A 34 -10.304 1.411 -5.041 1.00 0.00 C ATOM 492 CG HIS A 34 -11.207 2.232 -5.910 1.00 0.00 C ATOM 493 ND1 HIS A 34 -11.835 1.729 -7.030 1.00 0.00 N ATOM 494 CD2 HIS A 34 -11.587 3.528 -5.817 1.00 0.00 C ATOM 495 CE1 HIS A 34 -12.561 2.680 -7.590 1.00 0.00 C ATOM 496 NE2 HIS A 34 -12.428 3.782 -6.873 1.00 0.00 N ATOM 0 H HIS A 34 -8.405 1.210 -3.483 1.00 0.00 H new ATOM 0 HA HIS A 34 -8.721 0.520 -6.185 1.00 0.00 H new ATOM 0 HB2 HIS A 34 -10.687 0.391 -4.994 1.00 0.00 H new ATOM 0 HB3 HIS A 34 -10.330 1.808 -4.026 1.00 0.00 H new ATOM 0 HD2 HIS A 34 -11.285 4.231 -5.055 1.00 0.00 H new ATOM 0 HE1 HIS A 34 -13.161 2.575 -8.482 1.00 0.00 H new ATOM 0 HE2 HIS A 34 -12.877 4.676 -7.071 1.00 0.00 H new ATOM 504 N PHE A 35 -8.243 3.724 -5.589 1.00 0.00 N ATOM 505 CA PHE A 35 -7.923 5.000 -6.218 1.00 0.00 C ATOM 506 C PHE A 35 -6.588 4.926 -6.953 1.00 0.00 C ATOM 507 O PHE A 35 -6.520 5.132 -8.165 1.00 0.00 O ATOM 508 CB PHE A 35 -7.879 6.113 -5.169 1.00 0.00 C ATOM 509 CG PHE A 35 -7.594 7.470 -5.746 1.00 0.00 C ATOM 510 CD1 PHE A 35 -6.332 7.783 -6.224 1.00 0.00 C ATOM 511 CD2 PHE A 35 -8.589 8.433 -5.810 1.00 0.00 C ATOM 512 CE1 PHE A 35 -6.068 9.032 -6.755 1.00 0.00 C ATOM 513 CE2 PHE A 35 -8.330 9.683 -6.340 1.00 0.00 C ATOM 514 CZ PHE A 35 -7.068 9.982 -6.814 1.00 0.00 C ATOM 0 H PHE A 35 -8.219 3.738 -4.569 1.00 0.00 H new ATOM 0 HA PHE A 35 -8.705 5.224 -6.944 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -8.833 6.144 -4.643 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -7.115 5.874 -4.429 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -5.546 7.044 -6.181 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -9.578 8.204 -5.441 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -5.080 9.264 -7.124 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -9.114 10.425 -6.383 1.00 0.00 H new ATOM 0 HZ PHE A 35 -6.864 10.957 -7.230 1.00 0.00 H new ATOM 524 N LYS A 36 -5.526 4.630 -6.210 1.00 0.00 N ATOM 525 CA LYS A 36 -4.192 4.527 -6.788 1.00 0.00 C ATOM 526 C LYS A 36 -4.142 3.432 -7.849 1.00 0.00 C ATOM 527 O LYS A 36 -3.155 3.301 -8.573 1.00 0.00 O ATOM 528 CB LYS A 36 -3.161 4.239 -5.694 1.00 0.00 C ATOM 529 CG LYS A 36 -2.611 5.491 -5.033 1.00 0.00 C ATOM 530 CD LYS A 36 -1.692 6.259 -5.969 1.00 0.00 C ATOM 531 CE LYS A 36 -0.304 5.639 -6.019 1.00 0.00 C ATOM 532 NZ LYS A 36 0.689 6.553 -6.649 1.00 0.00 N ATOM 0 H LYS A 36 -5.564 4.457 -5.205 1.00 0.00 H new ATOM 0 HA LYS A 36 -3.954 5.479 -7.262 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -3.618 3.607 -4.933 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -2.335 3.673 -6.124 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -3.436 6.133 -4.724 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -2.065 5.217 -4.130 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -2.121 6.274 -6.971 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -1.617 7.295 -5.638 1.00 0.00 H new ATOM 0 HE2 LYS A 36 0.020 5.392 -5.008 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -0.344 4.704 -6.578 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 1.622 6.094 -6.664 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 0.393 6.769 -7.622 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 0.746 7.435 -6.101 1.00 0.00 H new ATOM 546 N ARG A 37 -5.212 2.649 -7.936 1.00 0.00 N ATOM 547 CA ARG A 37 -5.289 1.566 -8.909 1.00 0.00 C ATOM 548 C ARG A 37 -6.051 2.007 -10.155 1.00 0.00 C ATOM 549 O ARG A 37 -5.505 2.015 -11.258 1.00 0.00 O ATOM 550 CB ARG A 37 -5.969 0.343 -8.289 1.00 0.00 C ATOM 551 CG ARG A 37 -6.270 -0.760 -9.291 1.00 0.00 C ATOM 552 CD ARG A 37 -7.106 -1.866 -8.668 1.00 0.00 C ATOM 553 NE ARG A 37 -7.371 -2.949 -9.611 1.00 0.00 N ATOM 554 CZ ARG A 37 -8.333 -3.850 -9.445 1.00 0.00 C ATOM 555 NH1 ARG A 37 -9.119 -3.796 -8.378 1.00 0.00 N ATOM 556 NH2 ARG A 37 -8.512 -4.806 -10.347 1.00 0.00 N ATOM 0 H ARG A 37 -6.038 2.744 -7.345 1.00 0.00 H new ATOM 0 HA ARG A 37 -4.273 1.300 -9.201 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -5.330 -0.057 -7.502 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -6.900 0.656 -7.816 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -6.799 -0.341 -10.147 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -5.335 -1.177 -9.667 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -6.588 -2.264 -7.795 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -8.051 -1.452 -8.317 1.00 0.00 H new ATOM 0 HE ARG A 37 -6.785 -3.017 -10.443 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -8.985 -3.062 -7.683 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -9.857 -4.489 -8.253 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -7.911 -4.850 -11.170 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -9.251 -5.497 -10.218 1.00 0.00 H new ATOM 570 N TYR A 38 -7.315 2.374 -9.970 1.00 0.00 N ATOM 571 CA TYR A 38 -8.152 2.814 -11.080 1.00 0.00 C ATOM 572 C TYR A 38 -7.779 4.227 -11.517 1.00 0.00 C ATOM 573 O TYR A 38 -7.338 4.444 -12.646 1.00 0.00 O ATOM 574 CB TYR A 38 -9.629 2.764 -10.682 1.00 0.00 C ATOM 575 CG TYR A 38 -10.212 1.369 -10.694 1.00 0.00 C ATOM 576 CD1 TYR A 38 -9.742 0.391 -9.826 1.00 0.00 C ATOM 577 CD2 TYR A 38 -11.232 1.028 -11.574 1.00 0.00 C ATOM 578 CE1 TYR A 38 -10.271 -0.885 -9.833 1.00 0.00 C ATOM 579 CE2 TYR A 38 -11.768 -0.245 -11.587 1.00 0.00 C ATOM 580 CZ TYR A 38 -11.285 -1.198 -10.715 1.00 0.00 C ATOM 581 OH TYR A 38 -11.815 -2.467 -10.727 1.00 0.00 O ATOM 0 H TYR A 38 -7.782 2.375 -9.063 1.00 0.00 H new ATOM 0 HA TYR A 38 -7.985 2.138 -11.919 1.00 0.00 H new ATOM 0 HB2 TYR A 38 -9.742 3.188 -9.684 1.00 0.00 H new ATOM 0 HB3 TYR A 38 -10.202 3.394 -11.363 1.00 0.00 H new ATOM 0 HD1 TYR A 38 -8.949 0.633 -9.134 1.00 0.00 H new ATOM 0 HD2 TYR A 38 -11.612 1.771 -12.259 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -9.893 -1.633 -9.152 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -12.561 -0.493 -12.277 1.00 0.00 H new ATOM 0 HH TYR A 38 -12.520 -2.521 -11.405 1.00 0.00 H new ATOM 591 N HIS A 39 -7.959 5.186 -10.614 1.00 0.00 N ATOM 592 CA HIS A 39 -7.641 6.579 -10.904 1.00 0.00 C ATOM 593 C HIS A 39 -6.161 6.740 -11.238 1.00 0.00 C ATOM 594 O HIS A 39 -5.725 7.805 -11.676 1.00 0.00 O ATOM 595 CB HIS A 39 -8.006 7.466 -9.714 1.00 0.00 C ATOM 596 CG HIS A 39 -9.468 7.455 -9.385 1.00 0.00 C ATOM 597 ND1 HIS A 39 -10.450 7.733 -10.312 1.00 0.00 N ATOM 598 CD2 HIS A 39 -10.112 7.196 -8.223 1.00 0.00 C ATOM 599 CE1 HIS A 39 -11.635 7.647 -9.734 1.00 0.00 C ATOM 600 NE2 HIS A 39 -11.457 7.322 -8.466 1.00 0.00 N ATOM 0 H HIS A 39 -8.323 5.023 -9.675 1.00 0.00 H new ATOM 0 HA HIS A 39 -8.227 6.887 -11.770 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -7.443 7.138 -8.840 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -7.697 8.490 -9.926 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -9.653 6.938 -7.280 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -12.587 7.814 -10.216 1.00 0.00 H new ATOM 0 HE2 HIS A 39 -12.199 7.187 -7.779 1.00 0.00 H new ATOM 608 N ASP A 40 -5.393 5.677 -11.027 1.00 0.00 N ATOM 609 CA ASP A 40 -3.962 5.700 -11.306 1.00 0.00 C ATOM 610 C ASP A 40 -3.464 4.315 -11.709 1.00 0.00 C ATOM 611 O ASP A 40 -3.534 3.355 -10.942 1.00 0.00 O ATOM 612 CB ASP A 40 -3.190 6.196 -10.082 1.00 0.00 C ATOM 613 CG ASP A 40 -3.066 7.706 -10.049 1.00 0.00 C ATOM 614 OD1 ASP A 40 -4.092 8.382 -9.826 1.00 0.00 O ATOM 615 OD2 ASP A 40 -1.942 8.213 -10.245 1.00 0.00 O ATOM 0 H ASP A 40 -5.737 4.788 -10.664 1.00 0.00 H new ATOM 0 HA ASP A 40 -3.790 6.384 -12.137 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -3.693 5.856 -9.177 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -2.194 5.752 -10.080 1.00 0.00 H new ATOM 620 N PRO A 41 -2.950 4.207 -12.943 1.00 0.00 N ATOM 621 CA PRO A 41 -2.432 2.944 -13.477 1.00 0.00 C ATOM 622 C PRO A 41 -1.138 2.514 -12.795 1.00 0.00 C ATOM 623 O PRO A 41 -0.540 1.502 -13.158 1.00 0.00 O ATOM 624 CB PRO A 41 -2.178 3.261 -14.953 1.00 0.00 C ATOM 625 CG PRO A 41 -1.962 4.735 -14.993 1.00 0.00 C ATOM 626 CD PRO A 41 -2.835 5.310 -13.913 1.00 0.00 C ATOM 0 HA PRO A 41 -3.126 2.119 -13.317 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -1.308 2.723 -15.329 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -3.026 2.968 -15.572 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -0.914 4.981 -14.820 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -2.228 5.142 -15.968 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -2.387 6.196 -13.463 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -3.809 5.608 -14.300 1.00 0.00 H new ATOM 634 N ASN A 42 -0.711 3.290 -11.804 1.00 0.00 N ATOM 635 CA ASN A 42 0.513 2.989 -11.070 1.00 0.00 C ATOM 636 C ASN A 42 0.342 1.734 -10.219 1.00 0.00 C ATOM 637 O ASN A 42 1.031 0.734 -10.422 1.00 0.00 O ATOM 638 CB ASN A 42 0.905 4.172 -10.183 1.00 0.00 C ATOM 639 CG ASN A 42 1.392 5.362 -10.987 1.00 0.00 C ATOM 640 OD1 ASN A 42 2.547 5.408 -11.411 1.00 0.00 O ATOM 641 ND2 ASN A 42 0.510 6.332 -11.200 1.00 0.00 N ATOM 0 H ASN A 42 -1.194 4.132 -11.491 1.00 0.00 H new ATOM 0 HA ASN A 42 1.307 2.809 -11.795 1.00 0.00 H new ATOM 0 HB2 ASN A 42 0.047 4.471 -9.581 1.00 0.00 H new ATOM 0 HB3 ASN A 42 1.687 3.860 -9.491 1.00 0.00 H new ATOM 0 HD21 ASN A 42 0.779 7.158 -11.734 1.00 0.00 H new ATOM 0 HD22 ASN A 42 -0.437 6.251 -10.829 1.00 0.00 H new ATOM 708 N ALA A 47 -1.797 -10.618 -9.050 1.00 0.00 N ATOM 709 CA ALA A 47 -2.693 -11.757 -9.215 1.00 0.00 C ATOM 710 C ALA A 47 -1.930 -12.992 -9.681 1.00 0.00 C ATOM 711 O ALA A 47 -1.540 -13.091 -10.844 1.00 0.00 O ATOM 712 CB ALA A 47 -3.803 -11.417 -10.198 1.00 0.00 C ATOM 0 HA ALA A 47 -3.138 -11.982 -8.246 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -4.464 -12.276 -10.312 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -4.373 -10.567 -9.823 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -3.368 -11.164 -11.165 1.00 0.00 H new ATOM 718 N PHE A 48 -1.719 -13.932 -8.765 1.00 0.00 N ATOM 719 CA PHE A 48 -1.001 -15.161 -9.083 1.00 0.00 C ATOM 720 C PHE A 48 -1.803 -16.386 -8.655 1.00 0.00 C ATOM 721 O PHE A 48 -2.034 -16.606 -7.466 1.00 0.00 O ATOM 722 CB PHE A 48 0.368 -15.168 -8.398 1.00 0.00 C ATOM 723 CG PHE A 48 1.278 -14.069 -8.865 1.00 0.00 C ATOM 724 CD1 PHE A 48 1.149 -12.784 -8.364 1.00 0.00 C ATOM 725 CD2 PHE A 48 2.264 -14.321 -9.806 1.00 0.00 C ATOM 726 CE1 PHE A 48 1.985 -11.771 -8.793 1.00 0.00 C ATOM 727 CE2 PHE A 48 3.103 -13.312 -10.239 1.00 0.00 C ATOM 728 CZ PHE A 48 2.964 -12.035 -9.731 1.00 0.00 C ATOM 0 H PHE A 48 -2.035 -13.866 -7.797 1.00 0.00 H new ATOM 0 HA PHE A 48 -0.860 -15.201 -10.163 1.00 0.00 H new ATOM 0 HB2 PHE A 48 0.227 -15.079 -7.321 1.00 0.00 H new ATOM 0 HB3 PHE A 48 0.850 -16.129 -8.578 1.00 0.00 H new ATOM 0 HD1 PHE A 48 0.386 -12.572 -7.630 1.00 0.00 H new ATOM 0 HD2 PHE A 48 2.378 -15.318 -10.206 1.00 0.00 H new ATOM 0 HE1 PHE A 48 1.873 -10.773 -8.395 1.00 0.00 H new ATOM 0 HE2 PHE A 48 3.866 -13.522 -10.974 1.00 0.00 H new ATOM 0 HZ PHE A 48 3.619 -11.245 -10.066 1.00 0.00 H new ATOM 738 N VAL A 49 -2.226 -17.180 -9.633 1.00 0.00 N ATOM 739 CA VAL A 49 -3.002 -18.384 -9.359 1.00 0.00 C ATOM 740 C VAL A 49 -2.149 -19.637 -9.519 1.00 0.00 C ATOM 741 O VAL A 49 -1.312 -19.720 -10.419 1.00 0.00 O ATOM 742 CB VAL A 49 -4.226 -18.486 -10.289 1.00 0.00 C ATOM 743 CG1 VAL A 49 -4.748 -19.914 -10.329 1.00 0.00 C ATOM 744 CG2 VAL A 49 -5.316 -17.524 -9.842 1.00 0.00 C ATOM 0 H VAL A 49 -2.045 -17.011 -10.622 1.00 0.00 H new ATOM 0 HA VAL A 49 -3.344 -18.312 -8.327 1.00 0.00 H new ATOM 0 HB VAL A 49 -3.919 -18.208 -11.297 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -5.613 -19.967 -10.991 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -3.966 -20.577 -10.700 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -5.040 -20.223 -9.325 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -6.173 -17.609 -10.510 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -5.623 -17.769 -8.825 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -4.934 -16.503 -9.870 1.00 0.00 H new ATOM 754 N CYS A 50 -2.366 -20.610 -8.641 1.00 0.00 N ATOM 755 CA CYS A 50 -1.617 -21.861 -8.685 1.00 0.00 C ATOM 756 C CYS A 50 -2.015 -22.691 -9.902 1.00 0.00 C ATOM 757 O CYS A 50 -3.123 -23.224 -9.968 1.00 0.00 O ATOM 758 CB CYS A 50 -1.854 -22.666 -7.405 1.00 0.00 C ATOM 759 SG CYS A 50 -0.465 -23.749 -6.941 1.00 0.00 S ATOM 0 H CYS A 50 -3.054 -20.557 -7.890 1.00 0.00 H new ATOM 0 HA CYS A 50 -0.557 -21.619 -8.764 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -2.052 -21.975 -6.585 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -2.749 -23.275 -7.532 1.00 0.00 H new ATOM 0 HG CYS A 50 0.539 -23.023 -6.547 1.00 0.00 H new ATOM 764 N SER A 51 -1.103 -22.796 -10.863 1.00 0.00 N ATOM 765 CA SER A 51 -1.359 -23.558 -12.079 1.00 0.00 C ATOM 766 C SER A 51 -1.428 -25.052 -11.780 1.00 0.00 C ATOM 767 O SER A 51 -1.687 -25.865 -12.668 1.00 0.00 O ATOM 768 CB SER A 51 -0.268 -23.284 -13.117 1.00 0.00 C ATOM 769 OG SER A 51 -0.097 -21.892 -13.322 1.00 0.00 O ATOM 0 H SER A 51 -0.180 -22.363 -10.823 1.00 0.00 H new ATOM 0 HA SER A 51 -2.321 -23.241 -12.481 1.00 0.00 H new ATOM 0 HB2 SER A 51 0.672 -23.724 -12.786 1.00 0.00 H new ATOM 0 HB3 SER A 51 -0.530 -23.764 -14.060 1.00 0.00 H new ATOM 0 HG SER A 51 0.606 -21.743 -13.988 1.00 0.00 H new ATOM 775 N LYS A 52 -1.194 -25.409 -10.521 1.00 0.00 N ATOM 776 CA LYS A 52 -1.230 -26.804 -10.101 1.00 0.00 C ATOM 777 C LYS A 52 -2.626 -27.193 -9.623 1.00 0.00 C ATOM 778 O LYS A 52 -3.230 -28.133 -10.139 1.00 0.00 O ATOM 779 CB LYS A 52 -0.211 -27.050 -8.987 1.00 0.00 C ATOM 780 CG LYS A 52 1.223 -27.129 -9.480 1.00 0.00 C ATOM 781 CD LYS A 52 2.201 -27.296 -8.329 1.00 0.00 C ATOM 782 CE LYS A 52 3.561 -27.770 -8.818 1.00 0.00 C ATOM 783 NZ LYS A 52 4.293 -26.698 -9.548 1.00 0.00 N ATOM 0 H LYS A 52 -0.977 -24.750 -9.773 1.00 0.00 H new ATOM 0 HA LYS A 52 -0.974 -27.422 -10.961 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -0.290 -26.250 -8.251 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -0.462 -27.979 -8.475 1.00 0.00 H new ATOM 0 HG2 LYS A 52 1.326 -27.967 -10.170 1.00 0.00 H new ATOM 0 HG3 LYS A 52 1.467 -26.225 -10.038 1.00 0.00 H new ATOM 0 HD2 LYS A 52 2.312 -26.347 -7.804 1.00 0.00 H new ATOM 0 HD3 LYS A 52 1.801 -28.012 -7.611 1.00 0.00 H new ATOM 0 HE2 LYS A 52 4.157 -28.102 -7.968 1.00 0.00 H new ATOM 0 HE3 LYS A 52 3.431 -28.632 -9.473 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 4.792 -27.111 -10.362 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 3.617 -25.982 -9.883 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 4.982 -26.252 -8.910 1.00 0.00 H new ATOM 797 N CYS A 53 -3.132 -26.462 -8.636 1.00 0.00 N ATOM 798 CA CYS A 53 -4.457 -26.728 -8.088 1.00 0.00 C ATOM 799 C CYS A 53 -5.479 -25.731 -8.626 1.00 0.00 C ATOM 800 O CYS A 53 -6.558 -26.113 -9.077 1.00 0.00 O ATOM 801 CB CYS A 53 -4.422 -26.665 -6.560 1.00 0.00 C ATOM 802 SG CYS A 53 -3.827 -25.078 -5.895 1.00 0.00 S ATOM 0 H CYS A 53 -2.644 -25.680 -8.199 1.00 0.00 H new ATOM 0 HA CYS A 53 -4.756 -27.730 -8.397 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -5.424 -26.855 -6.176 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -3.782 -27.465 -6.189 1.00 0.00 H new ATOM 0 HG CYS A 53 -2.589 -24.896 -6.248 1.00 0.00 H new ATOM 807 N GLY A 54 -5.129 -24.449 -8.576 1.00 0.00 N ATOM 808 CA GLY A 54 -6.026 -23.416 -9.061 1.00 0.00 C ATOM 809 C GLY A 54 -6.436 -22.445 -7.971 1.00 0.00 C ATOM 810 O GLY A 54 -7.540 -21.901 -7.997 1.00 0.00 O ATOM 0 H GLY A 54 -4.241 -24.108 -8.209 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -5.541 -22.867 -9.868 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -6.917 -23.881 -9.483 1.00 0.00 H new ATOM 814 N LYS A 55 -5.546 -22.228 -7.009 1.00 0.00 N ATOM 815 CA LYS A 55 -5.821 -21.318 -5.904 1.00 0.00 C ATOM 816 C LYS A 55 -5.338 -19.907 -6.229 1.00 0.00 C ATOM 817 O LYS A 55 -4.369 -19.726 -6.967 1.00 0.00 O ATOM 818 CB LYS A 55 -5.145 -21.817 -4.625 1.00 0.00 C ATOM 819 CG LYS A 55 -6.023 -22.735 -3.791 1.00 0.00 C ATOM 820 CD LYS A 55 -5.197 -23.588 -2.844 1.00 0.00 C ATOM 821 CE LYS A 55 -6.082 -24.418 -1.926 1.00 0.00 C ATOM 822 NZ LYS A 55 -5.412 -25.677 -1.499 1.00 0.00 N ATOM 0 H LYS A 55 -4.628 -22.670 -6.972 1.00 0.00 H new ATOM 0 HA LYS A 55 -6.900 -21.288 -5.750 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -4.230 -22.346 -4.890 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -4.853 -20.959 -4.020 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -6.734 -22.139 -3.219 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -6.605 -23.380 -4.449 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -4.548 -24.248 -3.419 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -4.550 -22.947 -2.245 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -6.345 -23.830 -1.046 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -7.013 -24.658 -2.439 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -6.047 -26.214 -0.875 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -5.184 -26.250 -2.336 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -4.536 -25.448 -0.987 1.00 0.00 H new ATOM 836 N THR A 56 -6.020 -18.911 -5.672 1.00 0.00 N ATOM 837 CA THR A 56 -5.660 -17.517 -5.902 1.00 0.00 C ATOM 838 C THR A 56 -4.809 -16.973 -4.760 1.00 0.00 C ATOM 839 O THR A 56 -5.194 -17.053 -3.593 1.00 0.00 O ATOM 840 CB THR A 56 -6.912 -16.633 -6.061 1.00 0.00 C ATOM 841 OG1 THR A 56 -7.890 -16.988 -5.077 1.00 0.00 O ATOM 842 CG2 THR A 56 -7.508 -16.784 -7.452 1.00 0.00 C ATOM 0 H THR A 56 -6.824 -19.044 -5.059 1.00 0.00 H new ATOM 0 HA THR A 56 -5.083 -17.488 -6.827 1.00 0.00 H new ATOM 0 HB THR A 56 -6.616 -15.593 -5.921 1.00 0.00 H new ATOM 0 HG1 THR A 56 -7.444 -17.169 -4.223 1.00 0.00 H new ATOM 0 HG21 THR A 56 -8.391 -16.151 -7.540 1.00 0.00 H new ATOM 0 HG22 THR A 56 -6.771 -16.486 -8.198 1.00 0.00 H new ATOM 0 HG23 THR A 56 -7.790 -17.824 -7.616 1.00 0.00 H new ATOM 850 N PHE A 57 -3.652 -16.419 -5.104 1.00 0.00 N ATOM 851 CA PHE A 57 -2.745 -15.861 -4.107 1.00 0.00 C ATOM 852 C PHE A 57 -2.592 -14.354 -4.294 1.00 0.00 C ATOM 853 O PHE A 57 -2.995 -13.799 -5.316 1.00 0.00 O ATOM 854 CB PHE A 57 -1.377 -16.539 -4.194 1.00 0.00 C ATOM 855 CG PHE A 57 -1.389 -17.973 -3.746 1.00 0.00 C ATOM 856 CD1 PHE A 57 -1.911 -18.963 -4.563 1.00 0.00 C ATOM 857 CD2 PHE A 57 -0.879 -18.330 -2.508 1.00 0.00 C ATOM 858 CE1 PHE A 57 -1.923 -20.284 -4.154 1.00 0.00 C ATOM 859 CE2 PHE A 57 -0.888 -19.649 -2.095 1.00 0.00 C ATOM 860 CZ PHE A 57 -1.412 -20.627 -2.918 1.00 0.00 C ATOM 0 H PHE A 57 -3.320 -16.344 -6.065 1.00 0.00 H new ATOM 0 HA PHE A 57 -3.171 -16.046 -3.121 1.00 0.00 H new ATOM 0 HB2 PHE A 57 -1.022 -16.491 -5.223 1.00 0.00 H new ATOM 0 HB3 PHE A 57 -0.665 -15.982 -3.585 1.00 0.00 H new ATOM 0 HD1 PHE A 57 -2.313 -18.700 -5.530 1.00 0.00 H new ATOM 0 HD2 PHE A 57 -0.470 -17.570 -1.859 1.00 0.00 H new ATOM 0 HE1 PHE A 57 -2.332 -21.046 -4.801 1.00 0.00 H new ATOM 0 HE2 PHE A 57 -0.485 -19.915 -1.129 1.00 0.00 H new ATOM 0 HZ PHE A 57 -1.422 -21.658 -2.595 1.00 0.00 H new ATOM 870 N THR A 58 -2.005 -13.697 -3.298 1.00 0.00 N ATOM 871 CA THR A 58 -1.799 -12.255 -3.351 1.00 0.00 C ATOM 872 C THR A 58 -0.375 -11.919 -3.779 1.00 0.00 C ATOM 873 O THR A 58 -0.148 -10.950 -4.504 1.00 0.00 O ATOM 874 CB THR A 58 -2.082 -11.597 -1.987 1.00 0.00 C ATOM 875 OG1 THR A 58 -1.183 -12.113 -0.999 1.00 0.00 O ATOM 876 CG2 THR A 58 -3.518 -11.846 -1.554 1.00 0.00 C ATOM 0 H THR A 58 -1.664 -14.141 -2.445 1.00 0.00 H new ATOM 0 HA THR A 58 -2.499 -11.862 -4.088 1.00 0.00 H new ATOM 0 HB THR A 58 -1.932 -10.522 -2.088 1.00 0.00 H new ATOM 0 HG1 THR A 58 -1.368 -11.689 -0.135 1.00 0.00 H new ATOM 0 HG21 THR A 58 -3.694 -11.372 -0.588 1.00 0.00 H new ATOM 0 HG22 THR A 58 -4.199 -11.426 -2.294 1.00 0.00 H new ATOM 0 HG23 THR A 58 -3.691 -12.919 -1.469 1.00 0.00 H new ATOM 884 N ARG A 59 0.580 -12.725 -3.327 1.00 0.00 N ATOM 885 CA ARG A 59 1.982 -12.512 -3.664 1.00 0.00 C ATOM 886 C ARG A 59 2.515 -13.655 -4.523 1.00 0.00 C ATOM 887 O ARG A 59 2.033 -14.784 -4.439 1.00 0.00 O ATOM 888 CB ARG A 59 2.821 -12.383 -2.391 1.00 0.00 C ATOM 889 CG ARG A 59 2.504 -11.140 -1.576 1.00 0.00 C ATOM 890 CD ARG A 59 3.430 -11.008 -0.377 1.00 0.00 C ATOM 891 NE ARG A 59 3.396 -9.666 0.196 1.00 0.00 N ATOM 892 CZ ARG A 59 4.379 -9.155 0.929 1.00 0.00 C ATOM 893 NH1 ARG A 59 5.467 -9.871 1.177 1.00 0.00 N ATOM 894 NH2 ARG A 59 4.275 -7.925 1.416 1.00 0.00 N ATOM 0 H ARG A 59 0.408 -13.531 -2.727 1.00 0.00 H new ATOM 0 HA ARG A 59 2.055 -11.586 -4.235 1.00 0.00 H new ATOM 0 HB2 ARG A 59 2.662 -13.265 -1.770 1.00 0.00 H new ATOM 0 HB3 ARG A 59 3.877 -12.370 -2.662 1.00 0.00 H new ATOM 0 HG2 ARG A 59 2.597 -10.256 -2.207 1.00 0.00 H new ATOM 0 HG3 ARG A 59 1.469 -11.181 -1.235 1.00 0.00 H new ATOM 0 HD2 ARG A 59 3.144 -11.734 0.384 1.00 0.00 H new ATOM 0 HD3 ARG A 59 4.450 -11.248 -0.679 1.00 0.00 H new ATOM 0 HE ARG A 59 2.573 -9.089 0.024 1.00 0.00 H new ATOM 0 HH11 ARG A 59 5.551 -10.817 0.805 1.00 0.00 H new ATOM 0 HH12 ARG A 59 6.220 -9.476 1.740 1.00 0.00 H new ATOM 0 HH21 ARG A 59 3.440 -7.371 1.228 1.00 0.00 H new ATOM 0 HH22 ARG A 59 5.030 -7.534 1.979 1.00 0.00 H new ATOM 908 N ARG A 60 3.511 -13.352 -5.349 1.00 0.00 N ATOM 909 CA ARG A 60 4.108 -14.353 -6.225 1.00 0.00 C ATOM 910 C ARG A 60 5.018 -15.291 -5.438 1.00 0.00 C ATOM 911 O ARG A 60 4.846 -16.509 -5.467 1.00 0.00 O ATOM 912 CB ARG A 60 4.901 -13.675 -7.344 1.00 0.00 C ATOM 913 CG ARG A 60 5.370 -14.635 -8.426 1.00 0.00 C ATOM 914 CD ARG A 60 6.730 -15.228 -8.094 1.00 0.00 C ATOM 915 NE ARG A 60 7.248 -16.053 -9.182 1.00 0.00 N ATOM 916 CZ ARG A 60 8.538 -16.313 -9.357 1.00 0.00 C ATOM 917 NH1 ARG A 60 9.438 -15.815 -8.520 1.00 0.00 N ATOM 918 NH2 ARG A 60 8.932 -17.072 -10.372 1.00 0.00 N ATOM 0 H ARG A 60 3.921 -12.422 -5.430 1.00 0.00 H new ATOM 0 HA ARG A 60 3.302 -14.941 -6.665 1.00 0.00 H new ATOM 0 HB2 ARG A 60 4.282 -12.902 -7.799 1.00 0.00 H new ATOM 0 HB3 ARG A 60 5.768 -13.176 -6.912 1.00 0.00 H new ATOM 0 HG2 ARG A 60 4.641 -15.437 -8.543 1.00 0.00 H new ATOM 0 HG3 ARG A 60 5.424 -14.111 -9.380 1.00 0.00 H new ATOM 0 HD2 ARG A 60 7.434 -14.423 -7.882 1.00 0.00 H new ATOM 0 HD3 ARG A 60 6.652 -15.830 -7.188 1.00 0.00 H new ATOM 0 HE ARG A 60 6.582 -16.451 -9.844 1.00 0.00 H new ATOM 0 HH11 ARG A 60 9.140 -15.230 -7.739 1.00 0.00 H new ATOM 0 HH12 ARG A 60 10.428 -16.017 -8.657 1.00 0.00 H new ATOM 0 HH21 ARG A 60 8.243 -17.456 -11.019 1.00 0.00 H new ATOM 0 HH22 ARG A 60 9.924 -17.271 -10.505 1.00 0.00 H new ATOM 932 N ASN A 61 5.988 -14.715 -4.735 1.00 0.00 N ATOM 933 CA ASN A 61 6.926 -15.499 -3.940 1.00 0.00 C ATOM 934 C ASN A 61 6.188 -16.514 -3.073 1.00 0.00 C ATOM 935 O ASN A 61 6.547 -17.692 -3.033 1.00 0.00 O ATOM 936 CB ASN A 61 7.774 -14.579 -3.059 1.00 0.00 C ATOM 937 CG ASN A 61 8.869 -13.879 -3.840 1.00 0.00 C ATOM 938 OD1 ASN A 61 9.047 -14.121 -5.034 1.00 0.00 O ATOM 939 ND2 ASN A 61 9.610 -13.006 -3.168 1.00 0.00 N ATOM 0 H ASN A 61 6.145 -13.708 -4.700 1.00 0.00 H new ATOM 0 HA ASN A 61 7.580 -16.040 -4.624 1.00 0.00 H new ATOM 0 HB2 ASN A 61 7.131 -13.833 -2.592 1.00 0.00 H new ATOM 0 HB3 ASN A 61 8.221 -15.162 -2.254 1.00 0.00 H new ATOM 0 HD21 ASN A 61 10.362 -12.505 -3.641 1.00 0.00 H new ATOM 0 HD22 ASN A 61 9.427 -12.837 -2.179 1.00 0.00 H new ATOM 946 N THR A 62 5.154 -16.050 -2.378 1.00 0.00 N ATOM 947 CA THR A 62 4.365 -16.916 -1.511 1.00 0.00 C ATOM 948 C THR A 62 3.802 -18.103 -2.284 1.00 0.00 C ATOM 949 O THR A 62 3.900 -19.247 -1.841 1.00 0.00 O ATOM 950 CB THR A 62 3.203 -16.147 -0.855 1.00 0.00 C ATOM 951 OG1 THR A 62 3.716 -15.162 0.049 1.00 0.00 O ATOM 952 CG2 THR A 62 2.279 -17.097 -0.108 1.00 0.00 C ATOM 0 H THR A 62 4.843 -15.079 -2.399 1.00 0.00 H new ATOM 0 HA THR A 62 5.036 -17.279 -0.732 1.00 0.00 H new ATOM 0 HB THR A 62 2.632 -15.654 -1.642 1.00 0.00 H new ATOM 0 HG1 THR A 62 2.971 -14.676 0.461 1.00 0.00 H new ATOM 0 HG21 THR A 62 1.466 -16.531 0.347 1.00 0.00 H new ATOM 0 HG22 THR A 62 1.867 -17.827 -0.805 1.00 0.00 H new ATOM 0 HG23 THR A 62 2.841 -17.614 0.670 1.00 0.00 H new ATOM 960 N MET A 63 3.213 -17.823 -3.442 1.00 0.00 N ATOM 961 CA MET A 63 2.635 -18.869 -4.278 1.00 0.00 C ATOM 962 C MET A 63 3.711 -19.842 -4.751 1.00 0.00 C ATOM 963 O MET A 63 3.597 -21.052 -4.554 1.00 0.00 O ATOM 964 CB MET A 63 1.922 -18.253 -5.483 1.00 0.00 C ATOM 965 CG MET A 63 1.124 -19.260 -6.296 1.00 0.00 C ATOM 966 SD MET A 63 2.128 -20.108 -7.531 1.00 0.00 S ATOM 967 CE MET A 63 1.907 -19.031 -8.945 1.00 0.00 C ATOM 0 H MET A 63 3.123 -16.881 -3.823 1.00 0.00 H new ATOM 0 HA MET A 63 1.910 -19.420 -3.679 1.00 0.00 H new ATOM 0 HB2 MET A 63 1.252 -17.466 -5.136 1.00 0.00 H new ATOM 0 HB3 MET A 63 2.661 -17.780 -6.130 1.00 0.00 H new ATOM 0 HG2 MET A 63 0.683 -19.996 -5.624 1.00 0.00 H new ATOM 0 HG3 MET A 63 0.300 -18.748 -6.793 1.00 0.00 H new ATOM 0 HE1 MET A 63 2.469 -19.423 -9.793 1.00 0.00 H new ATOM 0 HE2 MET A 63 0.849 -18.981 -9.203 1.00 0.00 H new ATOM 0 HE3 MET A 63 2.268 -18.032 -8.701 1.00 0.00 H new ATOM 977 N ALA A 64 4.753 -19.306 -5.377 1.00 0.00 N ATOM 978 CA ALA A 64 5.849 -20.127 -5.876 1.00 0.00 C ATOM 979 C ALA A 64 6.228 -21.209 -4.871 1.00 0.00 C ATOM 980 O ALA A 64 6.317 -22.387 -5.216 1.00 0.00 O ATOM 981 CB ALA A 64 7.056 -19.258 -6.198 1.00 0.00 C ATOM 0 H ALA A 64 4.861 -18.307 -5.551 1.00 0.00 H new ATOM 0 HA ALA A 64 5.514 -20.618 -6.790 1.00 0.00 H new ATOM 0 HB1 ALA A 64 7.867 -19.885 -6.570 1.00 0.00 H new ATOM 0 HB2 ALA A 64 6.785 -18.526 -6.959 1.00 0.00 H new ATOM 0 HB3 ALA A 64 7.382 -18.740 -5.296 1.00 0.00 H new ATOM 987 N ARG A 65 6.450 -20.801 -3.625 1.00 0.00 N ATOM 988 CA ARG A 65 6.821 -21.736 -2.570 1.00 0.00 C ATOM 989 C ARG A 65 5.713 -22.759 -2.336 1.00 0.00 C ATOM 990 O ARG A 65 5.979 -23.951 -2.174 1.00 0.00 O ATOM 991 CB ARG A 65 7.115 -20.982 -1.272 1.00 0.00 C ATOM 992 CG ARG A 65 8.313 -20.051 -1.366 1.00 0.00 C ATOM 993 CD ARG A 65 8.327 -19.043 -0.227 1.00 0.00 C ATOM 994 NE ARG A 65 8.835 -19.626 1.012 1.00 0.00 N ATOM 995 CZ ARG A 65 9.274 -18.904 2.037 1.00 0.00 C ATOM 996 NH1 ARG A 65 9.267 -17.579 1.971 1.00 0.00 N ATOM 997 NH2 ARG A 65 9.721 -19.506 3.131 1.00 0.00 N ATOM 0 H ARG A 65 6.379 -19.830 -3.322 1.00 0.00 H new ATOM 0 HA ARG A 65 7.720 -22.265 -2.887 1.00 0.00 H new ATOM 0 HB2 ARG A 65 6.236 -20.402 -0.992 1.00 0.00 H new ATOM 0 HB3 ARG A 65 7.288 -21.704 -0.474 1.00 0.00 H new ATOM 0 HG2 ARG A 65 9.232 -20.636 -1.346 1.00 0.00 H new ATOM 0 HG3 ARG A 65 8.291 -19.524 -2.320 1.00 0.00 H new ATOM 0 HD2 ARG A 65 8.944 -18.189 -0.506 1.00 0.00 H new ATOM 0 HD3 ARG A 65 7.317 -18.666 -0.063 1.00 0.00 H new ATOM 0 HE ARG A 65 8.854 -20.642 1.095 1.00 0.00 H new ATOM 0 HH11 ARG A 65 8.924 -17.112 1.132 1.00 0.00 H new ATOM 0 HH12 ARG A 65 9.605 -17.027 2.760 1.00 0.00 H new ATOM 0 HH21 ARG A 65 9.728 -20.524 3.186 1.00 0.00 H new ATOM 0 HH22 ARG A 65 10.058 -18.950 3.917 1.00 0.00 H new ATOM 1011 N HIS A 66 4.471 -22.286 -2.319 1.00 0.00 N ATOM 1012 CA HIS A 66 3.323 -23.160 -2.105 1.00 0.00 C ATOM 1013 C HIS A 66 3.233 -24.217 -3.202 1.00 0.00 C ATOM 1014 O HIS A 66 2.965 -25.386 -2.929 1.00 0.00 O ATOM 1015 CB HIS A 66 2.033 -22.341 -2.063 1.00 0.00 C ATOM 1016 CG HIS A 66 0.816 -23.118 -2.460 1.00 0.00 C ATOM 1017 ND1 HIS A 66 0.190 -24.016 -1.622 1.00 0.00 N ATOM 1018 CD2 HIS A 66 0.109 -23.128 -3.614 1.00 0.00 C ATOM 1019 CE1 HIS A 66 -0.849 -24.546 -2.243 1.00 0.00 C ATOM 1020 NE2 HIS A 66 -0.920 -24.023 -3.454 1.00 0.00 N ATOM 0 H HIS A 66 4.234 -21.303 -2.451 1.00 0.00 H new ATOM 0 HA HIS A 66 3.455 -23.665 -1.148 1.00 0.00 H new ATOM 0 HB2 HIS A 66 1.892 -21.952 -1.055 1.00 0.00 H new ATOM 0 HB3 HIS A 66 2.137 -21.481 -2.725 1.00 0.00 H new ATOM 0 HD2 HIS A 66 0.316 -22.541 -4.497 1.00 0.00 H new ATOM 0 HE1 HIS A 66 -1.525 -25.281 -1.831 1.00 0.00 H new ATOM 0 HE2 HIS A 66 -1.625 -24.248 -4.156 1.00 0.00 H new ATOM 1028 N ALA A 67 3.458 -23.796 -4.442 1.00 0.00 N ATOM 1029 CA ALA A 67 3.403 -24.707 -5.579 1.00 0.00 C ATOM 1030 C ALA A 67 4.336 -25.896 -5.376 1.00 0.00 C ATOM 1031 O ALA A 67 4.028 -27.015 -5.785 1.00 0.00 O ATOM 1032 CB ALA A 67 3.757 -23.970 -6.863 1.00 0.00 C ATOM 0 H ALA A 67 3.680 -22.831 -4.685 1.00 0.00 H new ATOM 0 HA ALA A 67 2.385 -25.087 -5.659 1.00 0.00 H new ATOM 0 HB1 ALA A 67 3.712 -24.662 -7.704 1.00 0.00 H new ATOM 0 HB2 ALA A 67 3.048 -23.158 -7.023 1.00 0.00 H new ATOM 0 HB3 ALA A 67 4.765 -23.562 -6.782 1.00 0.00 H new ATOM 1038 N ASP A 68 5.476 -25.646 -4.741 1.00 0.00 N ATOM 1039 CA ASP A 68 6.454 -26.697 -4.483 1.00 0.00 C ATOM 1040 C ASP A 68 5.835 -27.825 -3.664 1.00 0.00 C ATOM 1041 O ASP A 68 5.908 -28.993 -4.043 1.00 0.00 O ATOM 1042 CB ASP A 68 7.668 -26.124 -3.750 1.00 0.00 C ATOM 1043 CG ASP A 68 8.699 -27.185 -3.421 1.00 0.00 C ATOM 1044 OD1 ASP A 68 8.313 -28.365 -3.287 1.00 0.00 O ATOM 1045 OD2 ASP A 68 9.892 -26.836 -3.296 1.00 0.00 O ATOM 0 H ASP A 68 5.746 -24.725 -4.395 1.00 0.00 H new ATOM 0 HA ASP A 68 6.777 -27.103 -5.442 1.00 0.00 H new ATOM 0 HB2 ASP A 68 8.129 -25.352 -4.366 1.00 0.00 H new ATOM 0 HB3 ASP A 68 7.339 -25.643 -2.829 1.00 0.00 H new ATOM 1050 N ASN A 69 5.227 -27.467 -2.537 1.00 0.00 N ATOM 1051 CA ASN A 69 4.597 -28.449 -1.663 1.00 0.00 C ATOM 1052 C ASN A 69 3.197 -28.799 -2.158 1.00 0.00 C ATOM 1053 O ASN A 69 2.494 -29.604 -1.546 1.00 0.00 O ATOM 1054 CB ASN A 69 4.526 -27.917 -0.230 1.00 0.00 C ATOM 1055 CG ASN A 69 5.801 -27.210 0.188 1.00 0.00 C ATOM 1056 OD1 ASN A 69 6.873 -27.814 0.233 1.00 0.00 O ATOM 1057 ND2 ASN A 69 5.689 -25.923 0.497 1.00 0.00 N ATOM 0 H ASN A 69 5.158 -26.504 -2.208 1.00 0.00 H new ATOM 0 HA ASN A 69 5.205 -29.354 -1.677 1.00 0.00 H new ATOM 0 HB2 ASN A 69 3.686 -27.228 -0.142 1.00 0.00 H new ATOM 0 HB3 ASN A 69 4.332 -28.744 0.453 1.00 0.00 H new ATOM 0 HD21 ASN A 69 6.512 -25.394 0.786 1.00 0.00 H new ATOM 0 HD22 ASN A 69 4.780 -25.463 0.445 1.00 0.00 H new ATOM 1064 N CYS A 70 2.799 -28.190 -3.269 1.00 0.00 N ATOM 1065 CA CYS A 70 1.484 -28.436 -3.848 1.00 0.00 C ATOM 1066 C CYS A 70 1.485 -29.717 -4.677 1.00 0.00 C ATOM 1067 O CYS A 70 2.519 -30.125 -5.206 1.00 0.00 O ATOM 1068 CB CYS A 70 1.057 -27.253 -4.718 1.00 0.00 C ATOM 1069 SG CYS A 70 -0.656 -27.360 -5.330 1.00 0.00 S ATOM 0 H CYS A 70 3.369 -27.522 -3.787 1.00 0.00 H new ATOM 0 HA CYS A 70 0.772 -28.553 -3.031 1.00 0.00 H new ATOM 0 HB2 CYS A 70 1.169 -26.334 -4.143 1.00 0.00 H new ATOM 0 HB3 CYS A 70 1.732 -27.180 -5.571 1.00 0.00 H new ATOM 0 HG CYS A 70 -0.955 -26.272 -5.975 1.00 0.00 H new ATOM 1074 N ALA A 71 0.320 -30.346 -4.786 1.00 0.00 N ATOM 1075 CA ALA A 71 0.186 -31.579 -5.552 1.00 0.00 C ATOM 1076 C ALA A 71 -0.862 -31.431 -6.650 1.00 0.00 C ATOM 1077 O ALA A 71 -0.772 -32.071 -7.697 1.00 0.00 O ATOM 1078 CB ALA A 71 -0.171 -32.737 -4.632 1.00 0.00 C ATOM 0 H ALA A 71 -0.545 -30.022 -4.353 1.00 0.00 H new ATOM 0 HA ALA A 71 1.145 -31.789 -6.026 1.00 0.00 H new ATOM 0 HB1 ALA A 71 -0.268 -33.651 -5.218 1.00 0.00 H new ATOM 0 HB2 ALA A 71 0.614 -32.865 -3.887 1.00 0.00 H new ATOM 0 HB3 ALA A 71 -1.116 -32.526 -4.131 1.00 0.00 H new ATOM 1084 N GLY A 72 -1.856 -30.584 -6.404 1.00 0.00 N ATOM 1085 CA GLY A 72 -2.907 -30.369 -7.381 1.00 0.00 C ATOM 1086 C GLY A 72 -4.225 -29.981 -6.739 1.00 0.00 C ATOM 1087 O GLY A 72 -4.282 -29.601 -5.570 1.00 0.00 O ATOM 0 H GLY A 72 -1.952 -30.042 -5.545 1.00 0.00 H new ATOM 0 HA2 GLY A 72 -2.600 -29.586 -8.074 1.00 0.00 H new ATOM 0 HA3 GLY A 72 -3.045 -31.278 -7.967 1.00 0.00 H new ATOM 1091 N PRO A 73 -5.315 -30.074 -7.515 1.00 0.00 N ATOM 1092 CA PRO A 73 -6.658 -29.732 -7.037 1.00 0.00 C ATOM 1093 C PRO A 73 -7.181 -30.735 -6.013 1.00 0.00 C ATOM 1094 O PRO A 73 -7.825 -31.721 -6.370 1.00 0.00 O ATOM 1095 CB PRO A 73 -7.509 -29.774 -8.309 1.00 0.00 C ATOM 1096 CG PRO A 73 -6.783 -30.702 -9.220 1.00 0.00 C ATOM 1097 CD PRO A 73 -5.321 -30.519 -8.918 1.00 0.00 C ATOM 0 HA PRO A 73 -6.676 -28.769 -6.527 1.00 0.00 H new ATOM 0 HB2 PRO A 73 -8.517 -30.133 -8.099 1.00 0.00 H new ATOM 0 HB3 PRO A 73 -7.609 -28.783 -8.751 1.00 0.00 H new ATOM 0 HG2 PRO A 73 -7.090 -31.734 -9.051 1.00 0.00 H new ATOM 0 HG3 PRO A 73 -6.998 -30.472 -10.264 1.00 0.00 H new ATOM 0 HD2 PRO A 73 -4.765 -31.447 -9.047 1.00 0.00 H new ATOM 0 HD3 PRO A 73 -4.864 -29.780 -9.576 1.00 0.00 H new