USER MOD reduce.3.24.130724 H: found=0, std=0, add=374, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 369 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 47 THR OG1 : rot 78:sc= 0.142 USER MOD Set 1.2: A 72 GLN : amide:sc= 0.133 X(o=0.28,f=0.014) USER MOD Set 2.1: A 45 CYS SG : rot 153:sc= -0.515 USER MOD Set 2.2: A 48 CYS SG : rot -63:sc= -3.22! USER MOD Set 2.3: A 65 CYS SG : rot -128:sc= 0.239! USER MOD Set 3.1: A 18 CYS SG : rot 154:sc= 1.13 USER MOD Set 3.2: A 21 CYS SG : rot -47:sc= -0.824 USER MOD Set 3.3: A 39 HIS : no HE2:sc= -0.316 K(o=-0.96,f=-2.4) USER MOD Set 3.4: A 42 CYS SG : rot -169:sc= -0.952 USER MOD Single : A 17 HIS : no HD1:sc= -0.0741 X(o=-0.074,f=0) USER MOD Single : A 22 LYS NZ :NH3+ 130:sc= -0.0616 (180deg=-0.398) USER MOD Single : A 36 LYS NZ :NH3+ -131:sc= 0.387 (180deg=-1.03) USER MOD Single : A 37 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 GLN : amide:sc= -0.0385 X(o=-0.039,f=-0.032) USER MOD Single : A 49 SER OG : rot 180:sc= 0 USER MOD Single : A 53 THR OG1 : rot 180:sc= 0 USER MOD Single : A 56 TYR OH : rot 130:sc= -0.0253 USER MOD Single : A 58 SER OG : rot 37:sc= 0.104 USER MOD Single : A 59 LYS NZ :NH3+ -146:sc= 0 (180deg=-0.904) USER MOD Single : A 64 TYR OH : rot 180:sc= -0.182 USER MOD Single : A 67 SER OG : rot 180:sc= 0 USER MOD Single : A 69 TYR OH : rot 180:sc= 0 USER MOD Single : A 70 HIS : no HD1:sc= -0.159 X(o=-0.16,f=0) USER MOD ----------------------------------------------------------------- ATOM 218 N HIS A 17 -7.854 -9.090 -4.257 1.00 0.00 N ATOM 219 CA HIS A 17 -6.512 -9.660 -4.202 1.00 0.00 C ATOM 220 C HIS A 17 -5.756 -9.153 -2.978 1.00 0.00 C ATOM 221 O HIS A 17 -5.843 -7.976 -2.625 1.00 0.00 O ATOM 222 CB HIS A 17 -5.737 -9.316 -5.474 1.00 0.00 C ATOM 223 CG HIS A 17 -6.470 -9.660 -6.734 1.00 0.00 C ATOM 224 ND1 HIS A 17 -6.250 -9.015 -7.933 1.00 0.00 N ATOM 225 CD2 HIS A 17 -7.423 -10.589 -6.978 1.00 0.00 C ATOM 226 CE1 HIS A 17 -7.037 -9.532 -8.859 1.00 0.00 C ATOM 227 NE2 HIS A 17 -7.759 -10.489 -8.306 1.00 0.00 N ATOM 0 HA HIS A 17 -6.607 -10.743 -4.125 1.00 0.00 H new ATOM 0 HB2 HIS A 17 -5.511 -8.250 -5.475 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -4.783 -9.844 -5.463 1.00 0.00 H new ATOM 0 HD2 HIS A 17 -7.842 -11.281 -6.262 1.00 0.00 H new ATOM 0 HE1 HIS A 17 -7.082 -9.224 -9.893 1.00 0.00 H new ATOM 0 HE2 HIS A 17 -8.453 -11.061 -8.787 1.00 0.00 H new ATOM 236 N CYS A 18 -5.014 -10.048 -2.334 1.00 0.00 N ATOM 237 CA CYS A 18 -4.243 -9.692 -1.149 1.00 0.00 C ATOM 238 C CYS A 18 -3.431 -8.422 -1.389 1.00 0.00 C ATOM 239 O CYS A 18 -2.834 -8.246 -2.451 1.00 0.00 O ATOM 240 CB CYS A 18 -3.310 -10.840 -0.758 1.00 0.00 C ATOM 241 SG CYS A 18 -2.330 -10.523 0.744 1.00 0.00 S ATOM 0 H CYS A 18 -4.931 -11.025 -2.613 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.942 -9.507 -0.334 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -3.904 -11.742 -0.608 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -2.631 -11.040 -1.587 1.00 0.00 H new ATOM 0 HG CYS A 18 -2.011 -11.654 1.301 1.00 0.00 H new ATOM 246 N ALA A 19 -3.415 -7.541 -0.395 1.00 0.00 N ATOM 247 CA ALA A 19 -2.676 -6.288 -0.496 1.00 0.00 C ATOM 248 C ALA A 19 -1.198 -6.496 -0.180 1.00 0.00 C ATOM 249 O ALA A 19 -0.468 -5.540 0.078 1.00 0.00 O ATOM 250 CB ALA A 19 -3.275 -5.245 0.435 1.00 0.00 C ATOM 0 H ALA A 19 -3.905 -7.671 0.490 1.00 0.00 H new ATOM 0 HA ALA A 19 -2.755 -5.930 -1.523 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -2.713 -4.315 0.349 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -4.315 -5.067 0.161 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -3.227 -5.604 1.463 1.00 0.00 H new ATOM 256 N GLY A 20 -0.764 -7.753 -0.202 1.00 0.00 N ATOM 257 CA GLY A 20 0.624 -8.063 0.085 1.00 0.00 C ATOM 258 C GLY A 20 1.274 -8.882 -1.013 1.00 0.00 C ATOM 259 O GLY A 20 2.362 -8.550 -1.484 1.00 0.00 O ATOM 0 H GLY A 20 -1.349 -8.561 -0.413 1.00 0.00 H new ATOM 0 HA2 GLY A 20 1.180 -7.135 0.220 1.00 0.00 H new ATOM 0 HA3 GLY A 20 0.684 -8.610 1.026 1.00 0.00 H new ATOM 263 N CYS A 21 0.607 -9.956 -1.421 1.00 0.00 N ATOM 264 CA CYS A 21 1.126 -10.827 -2.469 1.00 0.00 C ATOM 265 C CYS A 21 0.288 -10.710 -3.738 1.00 0.00 C ATOM 266 O CYS A 21 0.593 -11.330 -4.757 1.00 0.00 O ATOM 267 CB CYS A 21 1.147 -12.280 -1.990 1.00 0.00 C ATOM 268 SG CYS A 21 -0.468 -12.896 -1.414 1.00 0.00 S ATOM 0 H CYS A 21 -0.295 -10.244 -1.042 1.00 0.00 H new ATOM 0 HA CYS A 21 2.144 -10.512 -2.697 1.00 0.00 H new ATOM 0 HB2 CYS A 21 1.497 -12.915 -2.804 1.00 0.00 H new ATOM 0 HB3 CYS A 21 1.870 -12.374 -1.180 1.00 0.00 H new ATOM 0 HG CYS A 21 -1.007 -12.021 -0.617 1.00 0.00 H new ATOM 273 N LYS A 22 -0.772 -9.911 -3.670 1.00 0.00 N ATOM 274 CA LYS A 22 -1.655 -9.711 -4.812 1.00 0.00 C ATOM 275 C LYS A 22 -2.267 -11.032 -5.266 1.00 0.00 C ATOM 276 O LYS A 22 -2.366 -11.302 -6.462 1.00 0.00 O ATOM 277 CB LYS A 22 -0.887 -9.068 -5.970 1.00 0.00 C ATOM 278 CG LYS A 22 -0.924 -7.550 -5.956 1.00 0.00 C ATOM 279 CD LYS A 22 -2.332 -7.024 -6.178 1.00 0.00 C ATOM 280 CE LYS A 22 -2.345 -5.511 -6.329 1.00 0.00 C ATOM 281 NZ LYS A 22 -1.565 -5.065 -7.517 1.00 0.00 N ATOM 0 H LYS A 22 -1.040 -9.391 -2.834 1.00 0.00 H new ATOM 0 HA LYS A 22 -2.461 -9.045 -4.503 1.00 0.00 H new ATOM 0 HB2 LYS A 22 0.151 -9.398 -5.934 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -1.302 -9.424 -6.913 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -0.545 -7.185 -5.002 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -0.263 -7.162 -6.731 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -2.756 -7.483 -7.071 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -2.966 -7.312 -5.339 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -3.374 -5.164 -6.419 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -1.932 -5.053 -5.430 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -2.140 -4.409 -8.083 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -0.698 -4.584 -7.203 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -1.311 -5.891 -8.096 1.00 0.00 H new ATOM 295 N GLU A 23 -2.676 -11.852 -4.302 1.00 0.00 N ATOM 296 CA GLU A 23 -3.278 -13.145 -4.604 1.00 0.00 C ATOM 297 C GLU A 23 -4.762 -13.149 -4.248 1.00 0.00 C ATOM 298 O GLU A 23 -5.157 -12.681 -3.181 1.00 0.00 O ATOM 299 CB GLU A 23 -2.557 -14.259 -3.842 1.00 0.00 C ATOM 300 CG GLU A 23 -1.223 -14.650 -4.456 1.00 0.00 C ATOM 301 CD GLU A 23 -1.374 -15.276 -5.829 1.00 0.00 C ATOM 302 OE1 GLU A 23 -2.461 -15.820 -6.116 1.00 0.00 O ATOM 303 OE2 GLU A 23 -0.406 -15.222 -6.616 1.00 0.00 O ATOM 0 H GLU A 23 -2.601 -11.644 -3.306 1.00 0.00 H new ATOM 0 HA GLU A 23 -3.177 -13.323 -5.675 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -2.394 -13.938 -2.813 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -3.201 -15.137 -3.803 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -0.589 -13.767 -4.531 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -0.715 -15.352 -3.795 1.00 0.00 H new ATOM 419 N LEU A 31 -7.306 -10.831 6.335 1.00 0.00 N ATOM 420 CA LEU A 31 -7.189 -9.862 7.420 1.00 0.00 C ATOM 421 C LEU A 31 -7.548 -8.460 6.939 1.00 0.00 C ATOM 422 O LEU A 31 -6.946 -7.942 5.998 1.00 0.00 O ATOM 423 CB LEU A 31 -5.768 -9.871 7.987 1.00 0.00 C ATOM 424 CG LEU A 31 -5.633 -9.503 9.465 1.00 0.00 C ATOM 425 CD1 LEU A 31 -4.220 -9.779 9.957 1.00 0.00 C ATOM 426 CD2 LEU A 31 -6.002 -8.043 9.687 1.00 0.00 C ATOM 0 HA LEU A 31 -7.889 -10.147 8.206 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -5.346 -10.865 7.841 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -5.161 -9.178 7.404 1.00 0.00 H new ATOM 0 HG LEU A 31 -6.323 -10.122 10.039 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -4.143 -9.511 11.011 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -3.992 -10.838 9.834 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -3.511 -9.186 9.379 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -5.900 -7.799 10.744 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -5.338 -7.407 9.102 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -7.033 -7.877 9.374 1.00 0.00 H new ATOM 438 N LEU A 32 -8.531 -7.850 7.592 1.00 0.00 N ATOM 439 CA LEU A 32 -8.969 -6.506 7.233 1.00 0.00 C ATOM 440 C LEU A 32 -8.038 -5.453 7.826 1.00 0.00 C ATOM 441 O LEU A 32 -7.693 -5.509 9.006 1.00 0.00 O ATOM 442 CB LEU A 32 -10.400 -6.268 7.718 1.00 0.00 C ATOM 443 CG LEU A 32 -11.513 -6.687 6.756 1.00 0.00 C ATOM 444 CD1 LEU A 32 -11.346 -5.994 5.413 1.00 0.00 C ATOM 445 CD2 LEU A 32 -11.525 -8.198 6.580 1.00 0.00 C ATOM 0 H LEU A 32 -9.040 -8.265 8.373 1.00 0.00 H new ATOM 0 HA LEU A 32 -8.941 -6.420 6.147 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -10.538 -6.804 8.657 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -10.517 -5.207 7.937 1.00 0.00 H new ATOM 0 HG LEU A 32 -12.469 -6.383 7.182 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -12.147 -6.304 4.741 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -11.388 -4.914 5.553 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -10.383 -6.267 4.980 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -12.323 -8.478 5.892 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -10.567 -8.525 6.176 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -11.694 -8.675 7.545 1.00 0.00 H new ATOM 457 N ALA A 33 -7.637 -4.492 7.000 1.00 0.00 N ATOM 458 CA ALA A 33 -6.750 -3.424 7.443 1.00 0.00 C ATOM 459 C ALA A 33 -6.600 -2.353 6.368 1.00 0.00 C ATOM 460 O ALA A 33 -6.389 -2.662 5.194 1.00 0.00 O ATOM 461 CB ALA A 33 -5.389 -3.991 7.820 1.00 0.00 C ATOM 0 H ALA A 33 -7.913 -4.432 6.020 1.00 0.00 H new ATOM 0 HA ALA A 33 -7.194 -2.958 8.323 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -4.736 -3.182 8.149 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -5.507 -4.714 8.628 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -4.948 -4.484 6.954 1.00 0.00 H new ATOM 467 N LEU A 34 -6.711 -1.094 6.775 1.00 0.00 N ATOM 468 CA LEU A 34 -6.589 0.024 5.846 1.00 0.00 C ATOM 469 C LEU A 34 -7.562 -0.127 4.681 1.00 0.00 C ATOM 470 O LEU A 34 -7.228 0.183 3.537 1.00 0.00 O ATOM 471 CB LEU A 34 -5.156 0.121 5.319 1.00 0.00 C ATOM 472 CG LEU A 34 -4.116 0.663 6.300 1.00 0.00 C ATOM 473 CD1 LEU A 34 -3.675 -0.425 7.266 1.00 0.00 C ATOM 474 CD2 LEU A 34 -2.919 1.229 5.549 1.00 0.00 C ATOM 0 H LEU A 34 -6.885 -0.821 7.742 1.00 0.00 H new ATOM 0 HA LEU A 34 -6.835 0.940 6.384 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -4.840 -0.871 4.997 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -5.158 0.757 4.434 1.00 0.00 H new ATOM 0 HG LEU A 34 -4.573 1.468 6.876 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -2.935 -0.020 7.956 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -4.537 -0.784 7.828 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -3.236 -1.252 6.707 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -2.189 1.610 6.263 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -2.462 0.443 4.947 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -3.248 2.039 4.898 1.00 0.00 H new ATOM 486 N ASP A 35 -8.765 -0.603 4.980 1.00 0.00 N ATOM 487 CA ASP A 35 -9.789 -0.792 3.958 1.00 0.00 C ATOM 488 C ASP A 35 -9.301 -1.743 2.870 1.00 0.00 C ATOM 489 O ASP A 35 -9.763 -1.689 1.730 1.00 0.00 O ATOM 490 CB ASP A 35 -10.177 0.552 3.340 1.00 0.00 C ATOM 491 CG ASP A 35 -10.938 1.436 4.310 1.00 0.00 C ATOM 492 OD1 ASP A 35 -10.520 1.526 5.483 1.00 0.00 O ATOM 493 OD2 ASP A 35 -11.949 2.039 3.894 1.00 0.00 O ATOM 0 H ASP A 35 -9.056 -0.865 5.922 1.00 0.00 H new ATOM 0 HA ASP A 35 -10.666 -1.231 4.434 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -9.277 1.070 3.010 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -10.788 0.379 2.454 1.00 0.00 H new ATOM 498 N LYS A 36 -8.363 -2.613 3.229 1.00 0.00 N ATOM 499 CA LYS A 36 -7.811 -3.578 2.285 1.00 0.00 C ATOM 500 C LYS A 36 -7.903 -4.996 2.839 1.00 0.00 C ATOM 501 O LYS A 36 -8.365 -5.204 3.960 1.00 0.00 O ATOM 502 CB LYS A 36 -6.353 -3.236 1.968 1.00 0.00 C ATOM 503 CG LYS A 36 -6.190 -2.323 0.765 1.00 0.00 C ATOM 504 CD LYS A 36 -4.830 -1.646 0.759 1.00 0.00 C ATOM 505 CE LYS A 36 -4.841 -0.366 1.580 1.00 0.00 C ATOM 506 NZ LYS A 36 -5.839 0.613 1.067 1.00 0.00 N ATOM 0 H LYS A 36 -7.969 -2.670 4.168 1.00 0.00 H new ATOM 0 HA LYS A 36 -8.398 -3.527 1.368 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -5.903 -2.759 2.839 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -5.802 -4.160 1.790 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -6.314 -2.901 -0.151 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -6.974 -1.566 0.773 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -4.081 -2.329 1.158 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -4.540 -1.419 -0.267 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -5.066 -0.603 2.620 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -3.849 0.085 1.564 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -5.390 1.545 0.964 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -6.193 0.296 0.142 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -6.632 0.683 1.736 1.00 0.00 H new ATOM 520 N GLN A 37 -7.458 -5.966 2.047 1.00 0.00 N ATOM 521 CA GLN A 37 -7.490 -7.364 2.460 1.00 0.00 C ATOM 522 C GLN A 37 -6.096 -7.979 2.406 1.00 0.00 C ATOM 523 O GLN A 37 -5.495 -8.086 1.337 1.00 0.00 O ATOM 524 CB GLN A 37 -8.446 -8.159 1.570 1.00 0.00 C ATOM 525 CG GLN A 37 -9.914 -7.875 1.847 1.00 0.00 C ATOM 526 CD GLN A 37 -10.827 -8.411 0.762 1.00 0.00 C ATOM 527 OE1 GLN A 37 -11.074 -9.615 0.681 1.00 0.00 O ATOM 528 NE2 GLN A 37 -11.334 -7.518 -0.080 1.00 0.00 N ATOM 0 H GLN A 37 -7.071 -5.810 1.116 1.00 0.00 H new ATOM 0 HA GLN A 37 -7.846 -7.405 3.490 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -8.231 -7.931 0.526 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -8.258 -9.224 1.709 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -10.192 -8.319 2.803 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -10.061 -6.799 1.941 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -11.103 -6.530 0.024 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -11.955 -7.820 -0.831 1.00 0.00 H new ATOM 537 N TRP A 38 -5.587 -8.382 3.565 1.00 0.00 N ATOM 538 CA TRP A 38 -4.263 -8.987 3.650 1.00 0.00 C ATOM 539 C TRP A 38 -4.335 -10.369 4.289 1.00 0.00 C ATOM 540 O TRP A 38 -5.157 -10.612 5.173 1.00 0.00 O ATOM 541 CB TRP A 38 -3.320 -8.088 4.452 1.00 0.00 C ATOM 542 CG TRP A 38 -3.545 -6.626 4.212 1.00 0.00 C ATOM 543 CD1 TRP A 38 -4.654 -5.902 4.547 1.00 0.00 C ATOM 544 CD2 TRP A 38 -2.641 -5.711 3.584 1.00 0.00 C ATOM 545 NE1 TRP A 38 -4.493 -4.592 4.165 1.00 0.00 N ATOM 546 CE2 TRP A 38 -3.266 -4.449 3.573 1.00 0.00 C ATOM 547 CE3 TRP A 38 -1.363 -5.834 3.033 1.00 0.00 C ATOM 548 CZ2 TRP A 38 -2.656 -3.321 3.031 1.00 0.00 C ATOM 549 CZ3 TRP A 38 -0.759 -4.714 2.494 1.00 0.00 C ATOM 550 CH2 TRP A 38 -1.405 -3.470 2.497 1.00 0.00 C ATOM 0 H TRP A 38 -6.071 -8.301 4.459 1.00 0.00 H new ATOM 0 HA TRP A 38 -3.875 -9.097 2.637 1.00 0.00 H new ATOM 0 HB2 TRP A 38 -3.446 -8.298 5.514 1.00 0.00 H new ATOM 0 HB3 TRP A 38 -2.290 -8.336 4.198 1.00 0.00 H new ATOM 0 HD1 TRP A 38 -5.529 -6.301 5.040 1.00 0.00 H new ATOM 0 HE1 TRP A 38 -5.176 -3.847 4.300 1.00 0.00 H new ATOM 0 HE3 TRP A 38 -0.856 -6.788 3.028 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 -3.153 -2.362 3.032 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 0.228 -4.799 2.063 1.00 0.00 H new ATOM 0 HH2 TRP A 38 -0.906 -2.613 2.070 1.00 0.00 H new ATOM 561 N HIS A 39 -3.470 -11.271 3.838 1.00 0.00 N ATOM 562 CA HIS A 39 -3.436 -12.630 4.368 1.00 0.00 C ATOM 563 C HIS A 39 -2.929 -12.639 5.807 1.00 0.00 C ATOM 564 O HIS A 39 -2.464 -11.620 6.319 1.00 0.00 O ATOM 565 CB HIS A 39 -2.547 -13.518 3.496 1.00 0.00 C ATOM 566 CG HIS A 39 -3.180 -13.906 2.196 1.00 0.00 C ATOM 567 ND1 HIS A 39 -2.489 -13.942 1.003 1.00 0.00 N ATOM 568 CD2 HIS A 39 -4.448 -14.280 1.905 1.00 0.00 C ATOM 569 CE1 HIS A 39 -3.305 -14.318 0.035 1.00 0.00 C ATOM 570 NE2 HIS A 39 -4.500 -14.530 0.556 1.00 0.00 N ATOM 0 H HIS A 39 -2.783 -11.086 3.107 1.00 0.00 H new ATOM 0 HA HIS A 39 -4.452 -13.024 4.357 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -1.612 -12.995 3.294 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -2.294 -14.421 4.051 1.00 0.00 H new ATOM 0 HD1 HIS A 39 -1.502 -13.714 0.886 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -5.267 -14.366 2.604 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -3.040 -14.433 -1.006 1.00 0.00 H new ATOM 578 N VAL A 40 -3.023 -13.796 6.455 1.00 0.00 N ATOM 579 CA VAL A 40 -2.574 -13.937 7.835 1.00 0.00 C ATOM 580 C VAL A 40 -1.052 -13.962 7.918 1.00 0.00 C ATOM 581 O VAL A 40 -0.476 -13.794 8.993 1.00 0.00 O ATOM 582 CB VAL A 40 -3.133 -15.220 8.478 1.00 0.00 C ATOM 583 CG1 VAL A 40 -2.562 -15.411 9.875 1.00 0.00 C ATOM 584 CG2 VAL A 40 -4.653 -15.178 8.517 1.00 0.00 C ATOM 0 H VAL A 40 -3.406 -14.649 6.047 1.00 0.00 H new ATOM 0 HA VAL A 40 -2.950 -13.072 8.381 1.00 0.00 H new ATOM 0 HB VAL A 40 -2.831 -16.071 7.868 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -2.969 -16.323 10.313 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -1.476 -15.489 9.817 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -2.831 -14.558 10.498 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -5.031 -16.092 8.974 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -4.978 -14.318 9.103 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -5.041 -15.093 7.502 1.00 0.00 H new ATOM 594 N SER A 41 -0.406 -14.173 6.776 1.00 0.00 N ATOM 595 CA SER A 41 1.050 -14.223 6.719 1.00 0.00 C ATOM 596 C SER A 41 1.594 -13.156 5.774 1.00 0.00 C ATOM 597 O SER A 41 2.730 -13.245 5.306 1.00 0.00 O ATOM 598 CB SER A 41 1.517 -15.608 6.266 1.00 0.00 C ATOM 599 OG SER A 41 0.928 -15.965 5.028 1.00 0.00 O ATOM 0 H SER A 41 -0.868 -14.312 5.877 1.00 0.00 H new ATOM 0 HA SER A 41 1.435 -14.027 7.720 1.00 0.00 H new ATOM 0 HB2 SER A 41 2.603 -15.616 6.171 1.00 0.00 H new ATOM 0 HB3 SER A 41 1.257 -16.348 7.023 1.00 0.00 H new ATOM 0 HG SER A 41 1.244 -16.853 4.760 1.00 0.00 H new ATOM 605 N CYS A 42 0.776 -12.147 5.497 1.00 0.00 N ATOM 606 CA CYS A 42 1.172 -11.062 4.607 1.00 0.00 C ATOM 607 C CYS A 42 1.082 -9.715 5.319 1.00 0.00 C ATOM 608 O CYS A 42 1.870 -8.807 5.054 1.00 0.00 O ATOM 609 CB CYS A 42 0.290 -11.051 3.357 1.00 0.00 C ATOM 610 SG CYS A 42 0.678 -12.369 2.161 1.00 0.00 S ATOM 0 H CYS A 42 -0.167 -12.058 5.876 1.00 0.00 H new ATOM 0 HA CYS A 42 2.208 -11.228 4.310 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -0.753 -11.146 3.660 1.00 0.00 H new ATOM 0 HB3 CYS A 42 0.391 -10.085 2.862 1.00 0.00 H new ATOM 0 HG CYS A 42 0.052 -12.140 1.045 1.00 0.00 H new ATOM 615 N PHE A 43 0.116 -9.593 6.224 1.00 0.00 N ATOM 616 CA PHE A 43 -0.078 -8.358 6.973 1.00 0.00 C ATOM 617 C PHE A 43 1.035 -8.163 7.998 1.00 0.00 C ATOM 618 O PHE A 43 1.015 -8.759 9.075 1.00 0.00 O ATOM 619 CB PHE A 43 -1.437 -8.371 7.676 1.00 0.00 C ATOM 620 CG PHE A 43 -1.908 -7.008 8.096 1.00 0.00 C ATOM 621 CD1 PHE A 43 -2.016 -5.982 7.170 1.00 0.00 C ATOM 622 CD2 PHE A 43 -2.243 -6.752 9.416 1.00 0.00 C ATOM 623 CE1 PHE A 43 -2.449 -4.727 7.553 1.00 0.00 C ATOM 624 CE2 PHE A 43 -2.677 -5.499 9.804 1.00 0.00 C ATOM 625 CZ PHE A 43 -2.779 -4.485 8.872 1.00 0.00 C ATOM 0 H PHE A 43 -0.544 -10.335 6.456 1.00 0.00 H new ATOM 0 HA PHE A 43 -0.049 -7.527 6.268 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -2.178 -8.813 7.010 1.00 0.00 H new ATOM 0 HB3 PHE A 43 -1.376 -9.012 8.555 1.00 0.00 H new ATOM 0 HD1 PHE A 43 -1.759 -6.166 6.137 1.00 0.00 H new ATOM 0 HD2 PHE A 43 -2.164 -7.541 10.150 1.00 0.00 H new ATOM 0 HE1 PHE A 43 -2.529 -3.936 6.822 1.00 0.00 H new ATOM 0 HE2 PHE A 43 -2.936 -5.313 10.836 1.00 0.00 H new ATOM 0 HZ PHE A 43 -3.116 -3.504 9.174 1.00 0.00 H new ATOM 635 N LYS A 44 2.007 -7.324 7.655 1.00 0.00 N ATOM 636 CA LYS A 44 3.129 -7.048 8.544 1.00 0.00 C ATOM 637 C LYS A 44 3.659 -5.634 8.329 1.00 0.00 C ATOM 638 O LYS A 44 3.270 -4.952 7.380 1.00 0.00 O ATOM 639 CB LYS A 44 4.250 -8.064 8.313 1.00 0.00 C ATOM 640 CG LYS A 44 4.489 -8.385 6.848 1.00 0.00 C ATOM 641 CD LYS A 44 5.640 -9.361 6.671 1.00 0.00 C ATOM 642 CE LYS A 44 5.976 -9.565 5.202 1.00 0.00 C ATOM 643 NZ LYS A 44 7.030 -10.601 5.013 1.00 0.00 N ATOM 0 H LYS A 44 2.040 -6.823 6.767 1.00 0.00 H new ATOM 0 HA LYS A 44 2.775 -7.132 9.572 1.00 0.00 H new ATOM 0 HB2 LYS A 44 5.173 -7.679 8.747 1.00 0.00 H new ATOM 0 HB3 LYS A 44 4.009 -8.985 8.843 1.00 0.00 H new ATOM 0 HG2 LYS A 44 3.583 -8.808 6.415 1.00 0.00 H new ATOM 0 HG3 LYS A 44 4.704 -7.465 6.304 1.00 0.00 H new ATOM 0 HD2 LYS A 44 6.518 -8.989 7.198 1.00 0.00 H new ATOM 0 HD3 LYS A 44 5.379 -10.318 7.122 1.00 0.00 H new ATOM 0 HE2 LYS A 44 5.077 -9.859 4.661 1.00 0.00 H new ATOM 0 HE3 LYS A 44 6.313 -8.622 4.772 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 7.231 -10.711 3.999 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 7.897 -10.309 5.508 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 6.699 -11.508 5.400 1.00 0.00 H new ATOM 657 N CYS A 45 4.549 -5.199 9.215 1.00 0.00 N ATOM 658 CA CYS A 45 5.132 -3.866 9.122 1.00 0.00 C ATOM 659 C CYS A 45 5.727 -3.628 7.737 1.00 0.00 C ATOM 660 O CYS A 45 5.882 -4.561 6.949 1.00 0.00 O ATOM 661 CB CYS A 45 6.212 -3.684 10.191 1.00 0.00 C ATOM 662 SG CYS A 45 6.734 -1.956 10.433 1.00 0.00 S ATOM 0 H CYS A 45 4.882 -5.751 10.006 1.00 0.00 H new ATOM 0 HA CYS A 45 4.339 -3.137 9.288 1.00 0.00 H new ATOM 0 HB2 CYS A 45 5.841 -4.076 11.138 1.00 0.00 H new ATOM 0 HB3 CYS A 45 7.082 -4.281 9.918 1.00 0.00 H new ATOM 0 HG CYS A 45 7.175 -1.802 11.646 1.00 0.00 H new ATOM 667 N GLN A 46 6.058 -2.374 7.449 1.00 0.00 N ATOM 668 CA GLN A 46 6.635 -2.013 6.159 1.00 0.00 C ATOM 669 C GLN A 46 8.116 -1.677 6.300 1.00 0.00 C ATOM 670 O GLN A 46 8.849 -1.621 5.312 1.00 0.00 O ATOM 671 CB GLN A 46 5.885 -0.825 5.555 1.00 0.00 C ATOM 672 CG GLN A 46 6.448 -0.366 4.219 1.00 0.00 C ATOM 673 CD GLN A 46 6.296 -1.410 3.131 1.00 0.00 C ATOM 674 OE1 GLN A 46 7.282 -1.875 2.559 1.00 0.00 O ATOM 675 NE2 GLN A 46 5.056 -1.787 2.840 1.00 0.00 N ATOM 0 H GLN A 46 5.937 -1.591 8.091 1.00 0.00 H new ATOM 0 HA GLN A 46 6.538 -2.871 5.493 1.00 0.00 H new ATOM 0 HB2 GLN A 46 4.837 -1.096 5.425 1.00 0.00 H new ATOM 0 HB3 GLN A 46 5.914 0.008 6.258 1.00 0.00 H new ATOM 0 HG2 GLN A 46 5.943 0.550 3.912 1.00 0.00 H new ATOM 0 HG3 GLN A 46 7.504 -0.123 4.338 1.00 0.00 H new ATOM 0 HE21 GLN A 46 4.267 -1.375 3.339 1.00 0.00 H new ATOM 0 HE22 GLN A 46 4.892 -2.488 2.117 1.00 0.00 H new ATOM 684 N THR A 47 8.551 -1.451 7.536 1.00 0.00 N ATOM 685 CA THR A 47 9.944 -1.118 7.807 1.00 0.00 C ATOM 686 C THR A 47 10.721 -2.342 8.278 1.00 0.00 C ATOM 687 O THR A 47 11.855 -2.571 7.857 1.00 0.00 O ATOM 688 CB THR A 47 10.060 -0.010 8.871 1.00 0.00 C ATOM 689 OG1 THR A 47 9.478 1.203 8.380 1.00 0.00 O ATOM 690 CG2 THR A 47 11.515 0.234 9.242 1.00 0.00 C ATOM 0 H THR A 47 7.958 -1.493 8.365 1.00 0.00 H new ATOM 0 HA THR A 47 10.371 -0.759 6.870 1.00 0.00 H new ATOM 0 HB THR A 47 9.524 -0.335 9.763 1.00 0.00 H new ATOM 0 HG1 THR A 47 8.502 1.147 8.444 1.00 0.00 H new ATOM 0 HG21 THR A 47 11.572 1.020 9.995 1.00 0.00 H new ATOM 0 HG22 THR A 47 11.947 -0.683 9.642 1.00 0.00 H new ATOM 0 HG23 THR A 47 12.070 0.540 8.355 1.00 0.00 H new ATOM 698 N CYS A 48 10.103 -3.127 9.154 1.00 0.00 N ATOM 699 CA CYS A 48 10.736 -4.329 9.683 1.00 0.00 C ATOM 700 C CYS A 48 10.100 -5.584 9.092 1.00 0.00 C ATOM 701 O CYS A 48 10.690 -6.664 9.121 1.00 0.00 O ATOM 702 CB CYS A 48 10.627 -4.359 11.209 1.00 0.00 C ATOM 703 SG CYS A 48 8.924 -4.546 11.829 1.00 0.00 S ATOM 0 H CYS A 48 9.164 -2.952 9.513 1.00 0.00 H new ATOM 0 HA CYS A 48 11.789 -4.309 9.401 1.00 0.00 H new ATOM 0 HB2 CYS A 48 11.233 -5.181 11.590 1.00 0.00 H new ATOM 0 HB3 CYS A 48 11.050 -3.438 11.611 1.00 0.00 H new ATOM 0 HG CYS A 48 8.218 -3.513 11.476 1.00 0.00 H new ATOM 708 N SER A 49 8.893 -5.433 8.557 1.00 0.00 N ATOM 709 CA SER A 49 8.175 -6.554 7.962 1.00 0.00 C ATOM 710 C SER A 49 7.850 -7.611 9.013 1.00 0.00 C ATOM 711 O SER A 49 8.107 -8.798 8.816 1.00 0.00 O ATOM 712 CB SER A 49 9.001 -7.176 6.835 1.00 0.00 C ATOM 713 OG SER A 49 8.738 -6.538 5.597 1.00 0.00 O ATOM 0 H SER A 49 8.392 -4.545 8.523 1.00 0.00 H new ATOM 0 HA SER A 49 7.239 -6.176 7.551 1.00 0.00 H new ATOM 0 HB2 SER A 49 10.062 -7.096 7.071 1.00 0.00 H new ATOM 0 HB3 SER A 49 8.772 -8.239 6.756 1.00 0.00 H new ATOM 0 HG SER A 49 9.280 -6.953 4.894 1.00 0.00 H new ATOM 719 N VAL A 50 7.284 -7.169 10.132 1.00 0.00 N ATOM 720 CA VAL A 50 6.923 -8.076 11.215 1.00 0.00 C ATOM 721 C VAL A 50 5.420 -8.333 11.239 1.00 0.00 C ATOM 722 O VAL A 50 4.620 -7.406 11.110 1.00 0.00 O ATOM 723 CB VAL A 50 7.358 -7.517 12.583 1.00 0.00 C ATOM 724 CG1 VAL A 50 6.517 -6.307 12.958 1.00 0.00 C ATOM 725 CG2 VAL A 50 7.264 -8.595 13.653 1.00 0.00 C ATOM 0 H VAL A 50 7.066 -6.189 10.312 1.00 0.00 H new ATOM 0 HA VAL A 50 7.446 -9.014 11.030 1.00 0.00 H new ATOM 0 HB VAL A 50 8.398 -7.198 12.511 1.00 0.00 H new ATOM 0 HG11 VAL A 50 6.839 -5.926 13.927 1.00 0.00 H new ATOM 0 HG12 VAL A 50 6.641 -5.530 12.204 1.00 0.00 H new ATOM 0 HG13 VAL A 50 5.467 -6.596 13.012 1.00 0.00 H new ATOM 0 HG21 VAL A 50 7.575 -8.183 14.613 1.00 0.00 H new ATOM 0 HG22 VAL A 50 6.235 -8.947 13.725 1.00 0.00 H new ATOM 0 HG23 VAL A 50 7.915 -9.428 13.388 1.00 0.00 H new ATOM 735 N ILE A 51 5.045 -9.596 11.405 1.00 0.00 N ATOM 736 CA ILE A 51 3.638 -9.975 11.447 1.00 0.00 C ATOM 737 C ILE A 51 2.891 -9.198 12.525 1.00 0.00 C ATOM 738 O ILE A 51 3.300 -9.177 13.687 1.00 0.00 O ATOM 739 CB ILE A 51 3.469 -11.484 11.707 1.00 0.00 C ATOM 740 CG1 ILE A 51 4.155 -12.294 10.606 1.00 0.00 C ATOM 741 CG2 ILE A 51 1.993 -11.844 11.795 1.00 0.00 C ATOM 742 CD1 ILE A 51 3.581 -12.049 9.228 1.00 0.00 C ATOM 0 H ILE A 51 5.695 -10.374 11.513 1.00 0.00 H new ATOM 0 HA ILE A 51 3.217 -9.733 10.471 1.00 0.00 H new ATOM 0 HB ILE A 51 3.941 -11.728 12.659 1.00 0.00 H new ATOM 0 HG12 ILE A 51 5.218 -12.051 10.596 1.00 0.00 H new ATOM 0 HG13 ILE A 51 4.072 -13.355 10.842 1.00 0.00 H new ATOM 0 HG21 ILE A 51 1.890 -12.913 11.979 1.00 0.00 H new ATOM 0 HG22 ILE A 51 1.531 -11.289 12.612 1.00 0.00 H new ATOM 0 HG23 ILE A 51 1.499 -11.588 10.858 1.00 0.00 H new ATOM 0 HD11 ILE A 51 4.116 -12.656 8.498 1.00 0.00 H new ATOM 0 HD12 ILE A 51 2.525 -12.319 9.221 1.00 0.00 H new ATOM 0 HD13 ILE A 51 3.688 -10.995 8.971 1.00 0.00 H new ATOM 754 N LEU A 52 1.793 -8.560 12.133 1.00 0.00 N ATOM 755 CA LEU A 52 0.987 -7.781 13.067 1.00 0.00 C ATOM 756 C LEU A 52 -0.399 -8.396 13.233 1.00 0.00 C ATOM 757 O LEU A 52 -1.269 -8.235 12.376 1.00 0.00 O ATOM 758 CB LEU A 52 0.862 -6.336 12.581 1.00 0.00 C ATOM 759 CG LEU A 52 2.176 -5.605 12.305 1.00 0.00 C ATOM 760 CD1 LEU A 52 1.953 -4.457 11.332 1.00 0.00 C ATOM 761 CD2 LEU A 52 2.786 -5.096 13.603 1.00 0.00 C ATOM 0 H LEU A 52 1.441 -8.567 11.176 1.00 0.00 H new ATOM 0 HA LEU A 52 1.487 -7.790 14.036 1.00 0.00 H new ATOM 0 HB2 LEU A 52 0.268 -6.331 11.667 1.00 0.00 H new ATOM 0 HB3 LEU A 52 0.304 -5.770 13.327 1.00 0.00 H new ATOM 0 HG LEU A 52 2.873 -6.309 11.851 1.00 0.00 H new ATOM 0 HD11 LEU A 52 2.899 -3.948 11.147 1.00 0.00 H new ATOM 0 HD12 LEU A 52 1.561 -4.847 10.393 1.00 0.00 H new ATOM 0 HD13 LEU A 52 1.239 -3.752 11.758 1.00 0.00 H new ATOM 0 HD21 LEU A 52 3.721 -4.578 13.387 1.00 0.00 H new ATOM 0 HD22 LEU A 52 2.093 -4.407 14.085 1.00 0.00 H new ATOM 0 HD23 LEU A 52 2.982 -5.938 14.267 1.00 0.00 H new ATOM 773 N THR A 53 -0.600 -9.100 14.342 1.00 0.00 N ATOM 774 CA THR A 53 -1.880 -9.738 14.622 1.00 0.00 C ATOM 775 C THR A 53 -2.603 -9.042 15.769 1.00 0.00 C ATOM 776 O THR A 53 -3.813 -8.825 15.713 1.00 0.00 O ATOM 777 CB THR A 53 -1.701 -11.228 14.972 1.00 0.00 C ATOM 778 OG1 THR A 53 -0.794 -11.367 16.070 1.00 0.00 O ATOM 779 CG2 THR A 53 -1.179 -12.006 13.774 1.00 0.00 C ATOM 0 H THR A 53 0.108 -9.243 15.062 1.00 0.00 H new ATOM 0 HA THR A 53 -2.479 -9.655 13.715 1.00 0.00 H new ATOM 0 HB THR A 53 -2.674 -11.633 15.252 1.00 0.00 H new ATOM 0 HG1 THR A 53 -0.687 -12.317 16.288 1.00 0.00 H new ATOM 0 HG21 THR A 53 -1.061 -13.055 14.045 1.00 0.00 H new ATOM 0 HG22 THR A 53 -1.887 -11.922 12.949 1.00 0.00 H new ATOM 0 HG23 THR A 53 -0.215 -11.599 13.468 1.00 0.00 H new ATOM 787 N GLY A 54 -1.853 -8.691 16.809 1.00 0.00 N ATOM 788 CA GLY A 54 -2.440 -8.022 17.955 1.00 0.00 C ATOM 789 C GLY A 54 -2.814 -6.583 17.658 1.00 0.00 C ATOM 790 O GLY A 54 -3.960 -6.292 17.318 1.00 0.00 O ATOM 0 H GLY A 54 -0.849 -8.858 16.878 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -3.329 -8.567 18.274 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -1.736 -8.047 18.786 1.00 0.00 H new ATOM 794 N GLU A 55 -1.845 -5.683 17.787 1.00 0.00 N ATOM 795 CA GLU A 55 -2.080 -4.266 17.532 1.00 0.00 C ATOM 796 C GLU A 55 -1.019 -3.699 16.593 1.00 0.00 C ATOM 797 O GLU A 55 0.001 -4.338 16.334 1.00 0.00 O ATOM 798 CB GLU A 55 -2.086 -3.482 18.846 1.00 0.00 C ATOM 799 CG GLU A 55 -0.706 -3.310 19.458 1.00 0.00 C ATOM 800 CD GLU A 55 0.017 -2.086 18.932 1.00 0.00 C ATOM 801 OE1 GLU A 55 -0.220 -0.982 19.465 1.00 0.00 O ATOM 802 OE2 GLU A 55 0.820 -2.233 17.986 1.00 0.00 O ATOM 0 H GLU A 55 -0.890 -5.909 18.066 1.00 0.00 H new ATOM 0 HA GLU A 55 -3.054 -4.166 17.054 1.00 0.00 H new ATOM 0 HB2 GLU A 55 -2.522 -2.498 18.670 1.00 0.00 H new ATOM 0 HB3 GLU A 55 -2.730 -3.993 19.561 1.00 0.00 H new ATOM 0 HG2 GLU A 55 -0.800 -3.234 20.541 1.00 0.00 H new ATOM 0 HG3 GLU A 55 -0.108 -4.197 19.251 1.00 0.00 H new ATOM 809 N TYR A 56 -1.268 -2.496 16.088 1.00 0.00 N ATOM 810 CA TYR A 56 -0.336 -1.843 15.175 1.00 0.00 C ATOM 811 C TYR A 56 -0.777 -0.414 14.877 1.00 0.00 C ATOM 812 O TYR A 56 -1.847 0.020 15.307 1.00 0.00 O ATOM 813 CB TYR A 56 -0.225 -2.637 13.872 1.00 0.00 C ATOM 814 CG TYR A 56 -1.345 -2.358 12.896 1.00 0.00 C ATOM 815 CD1 TYR A 56 -2.533 -3.078 12.947 1.00 0.00 C ATOM 816 CD2 TYR A 56 -1.216 -1.376 11.922 1.00 0.00 C ATOM 817 CE1 TYR A 56 -3.559 -2.827 12.057 1.00 0.00 C ATOM 818 CE2 TYR A 56 -2.237 -1.117 11.029 1.00 0.00 C ATOM 819 CZ TYR A 56 -3.406 -1.846 11.100 1.00 0.00 C ATOM 820 OH TYR A 56 -4.426 -1.592 10.211 1.00 0.00 O ATOM 0 H TYR A 56 -2.106 -1.953 16.295 1.00 0.00 H new ATOM 0 HA TYR A 56 0.641 -1.809 15.656 1.00 0.00 H new ATOM 0 HB2 TYR A 56 0.727 -2.405 13.395 1.00 0.00 H new ATOM 0 HB3 TYR A 56 -0.214 -3.702 14.105 1.00 0.00 H new ATOM 0 HD1 TYR A 56 -2.656 -3.847 13.695 1.00 0.00 H new ATOM 0 HD2 TYR A 56 -0.301 -0.805 11.862 1.00 0.00 H new ATOM 0 HE1 TYR A 56 -4.476 -3.396 12.110 1.00 0.00 H new ATOM 0 HE2 TYR A 56 -2.121 -0.348 10.279 1.00 0.00 H new ATOM 0 HH TYR A 56 -4.611 -0.630 10.192 1.00 0.00 H new ATOM 830 N ILE A 57 0.054 0.313 14.138 1.00 0.00 N ATOM 831 CA ILE A 57 -0.250 1.693 13.780 1.00 0.00 C ATOM 832 C ILE A 57 -0.180 1.897 12.271 1.00 0.00 C ATOM 833 O ILE A 57 0.781 1.483 11.622 1.00 0.00 O ATOM 834 CB ILE A 57 0.715 2.678 14.466 1.00 0.00 C ATOM 835 CG1 ILE A 57 0.984 2.242 15.908 1.00 0.00 C ATOM 836 CG2 ILE A 57 0.146 4.088 14.430 1.00 0.00 C ATOM 837 CD1 ILE A 57 2.324 2.701 16.438 1.00 0.00 C ATOM 0 H ILE A 57 0.943 -0.031 13.775 1.00 0.00 H new ATOM 0 HA ILE A 57 -1.265 1.893 14.124 1.00 0.00 H new ATOM 0 HB ILE A 57 1.660 2.675 13.924 1.00 0.00 H new ATOM 0 HG12 ILE A 57 0.195 2.633 16.550 1.00 0.00 H new ATOM 0 HG13 ILE A 57 0.933 1.155 15.966 1.00 0.00 H new ATOM 0 HG21 ILE A 57 0.839 4.773 14.919 1.00 0.00 H new ATOM 0 HG22 ILE A 57 0.001 4.396 13.394 1.00 0.00 H new ATOM 0 HG23 ILE A 57 -0.811 4.108 14.951 1.00 0.00 H new ATOM 0 HD11 ILE A 57 2.447 2.356 17.465 1.00 0.00 H new ATOM 0 HD12 ILE A 57 3.121 2.288 15.819 1.00 0.00 H new ATOM 0 HD13 ILE A 57 2.372 3.790 16.413 1.00 0.00 H new ATOM 849 N SER A 58 -1.203 2.541 11.718 1.00 0.00 N ATOM 850 CA SER A 58 -1.259 2.799 10.284 1.00 0.00 C ATOM 851 C SER A 58 -0.827 4.229 9.973 1.00 0.00 C ATOM 852 O SER A 58 -1.326 5.185 10.567 1.00 0.00 O ATOM 853 CB SER A 58 -2.674 2.556 9.756 1.00 0.00 C ATOM 854 OG SER A 58 -3.595 3.470 10.324 1.00 0.00 O ATOM 0 H SER A 58 -2.004 2.894 12.241 1.00 0.00 H new ATOM 0 HA SER A 58 -0.571 2.114 9.789 1.00 0.00 H new ATOM 0 HB2 SER A 58 -2.682 2.654 8.670 1.00 0.00 H new ATOM 0 HB3 SER A 58 -2.981 1.536 9.986 1.00 0.00 H new ATOM 0 HG SER A 58 -3.167 4.346 10.424 1.00 0.00 H new ATOM 860 N LYS A 59 0.106 4.367 9.036 1.00 0.00 N ATOM 861 CA LYS A 59 0.607 5.679 8.643 1.00 0.00 C ATOM 862 C LYS A 59 0.569 5.843 7.127 1.00 0.00 C ATOM 863 O LYS A 59 0.999 4.959 6.386 1.00 0.00 O ATOM 864 CB LYS A 59 2.036 5.875 9.152 1.00 0.00 C ATOM 865 CG LYS A 59 2.426 7.333 9.323 1.00 0.00 C ATOM 866 CD LYS A 59 2.873 7.949 8.007 1.00 0.00 C ATOM 867 CE LYS A 59 2.815 9.468 8.054 1.00 0.00 C ATOM 868 NZ LYS A 59 3.389 10.083 6.825 1.00 0.00 N ATOM 0 H LYS A 59 0.530 3.586 8.535 1.00 0.00 H new ATOM 0 HA LYS A 59 -0.038 6.436 9.089 1.00 0.00 H new ATOM 0 HB2 LYS A 59 2.145 5.364 10.108 1.00 0.00 H new ATOM 0 HB3 LYS A 59 2.729 5.401 8.456 1.00 0.00 H new ATOM 0 HG2 LYS A 59 1.579 7.893 9.719 1.00 0.00 H new ATOM 0 HG3 LYS A 59 3.230 7.412 10.055 1.00 0.00 H new ATOM 0 HD2 LYS A 59 3.891 7.630 7.782 1.00 0.00 H new ATOM 0 HD3 LYS A 59 2.238 7.584 7.199 1.00 0.00 H new ATOM 0 HE2 LYS A 59 1.780 9.789 8.171 1.00 0.00 H new ATOM 0 HE3 LYS A 59 3.360 9.825 8.928 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 3.858 10.978 7.071 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 4.083 9.433 6.403 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 2.628 10.268 6.141 1.00 0.00 H new ATOM 882 N ASP A 60 0.054 6.980 6.672 1.00 0.00 N ATOM 883 CA ASP A 60 -0.037 7.261 5.244 1.00 0.00 C ATOM 884 C ASP A 60 -0.494 6.025 4.475 1.00 0.00 C ATOM 885 O ASP A 60 -0.065 5.791 3.346 1.00 0.00 O ATOM 886 CB ASP A 60 1.313 7.740 4.710 1.00 0.00 C ATOM 887 CG ASP A 60 1.185 8.486 3.396 1.00 0.00 C ATOM 888 OD1 ASP A 60 0.089 9.016 3.120 1.00 0.00 O ATOM 889 OD2 ASP A 60 2.181 8.539 2.644 1.00 0.00 O ATOM 0 H ASP A 60 -0.307 7.722 7.272 1.00 0.00 H new ATOM 0 HA ASP A 60 -0.776 8.049 5.100 1.00 0.00 H new ATOM 0 HB2 ASP A 60 1.783 8.389 5.449 1.00 0.00 H new ATOM 0 HB3 ASP A 60 1.972 6.882 4.575 1.00 0.00 H new ATOM 894 N GLY A 61 -1.366 5.236 5.095 1.00 0.00 N ATOM 895 CA GLY A 61 -1.865 4.034 4.455 1.00 0.00 C ATOM 896 C GLY A 61 -0.846 2.911 4.456 1.00 0.00 C ATOM 897 O GLY A 61 -0.750 2.149 3.494 1.00 0.00 O ATOM 0 H GLY A 61 -1.736 5.408 6.030 1.00 0.00 H new ATOM 0 HA2 GLY A 61 -2.768 3.702 4.967 1.00 0.00 H new ATOM 0 HA3 GLY A 61 -2.147 4.264 3.428 1.00 0.00 H new ATOM 901 N VAL A 62 -0.083 2.808 5.540 1.00 0.00 N ATOM 902 CA VAL A 62 0.934 1.771 5.662 1.00 0.00 C ATOM 903 C VAL A 62 1.024 1.256 7.094 1.00 0.00 C ATOM 904 O VAL A 62 1.181 2.020 8.047 1.00 0.00 O ATOM 905 CB VAL A 62 2.318 2.287 5.226 1.00 0.00 C ATOM 906 CG1 VAL A 62 3.321 1.145 5.169 1.00 0.00 C ATOM 907 CG2 VAL A 62 2.224 2.992 3.882 1.00 0.00 C ATOM 0 H VAL A 62 -0.150 3.430 6.346 1.00 0.00 H new ATOM 0 HA VAL A 62 0.635 0.956 5.003 1.00 0.00 H new ATOM 0 HB VAL A 62 2.667 3.008 5.965 1.00 0.00 H new ATOM 0 HG11 VAL A 62 4.293 1.529 4.859 1.00 0.00 H new ATOM 0 HG12 VAL A 62 3.409 0.688 6.155 1.00 0.00 H new ATOM 0 HG13 VAL A 62 2.981 0.398 4.452 1.00 0.00 H new ATOM 0 HG21 VAL A 62 3.211 3.350 3.589 1.00 0.00 H new ATOM 0 HG22 VAL A 62 1.853 2.295 3.131 1.00 0.00 H new ATOM 0 HG23 VAL A 62 1.540 3.837 3.961 1.00 0.00 H new ATOM 917 N PRO A 63 0.923 -0.073 7.253 1.00 0.00 N ATOM 918 CA PRO A 63 0.992 -0.720 8.566 1.00 0.00 C ATOM 919 C PRO A 63 2.389 -0.656 9.173 1.00 0.00 C ATOM 920 O PRO A 63 3.377 -0.985 8.516 1.00 0.00 O ATOM 921 CB PRO A 63 0.606 -2.171 8.266 1.00 0.00 C ATOM 922 CG PRO A 63 0.963 -2.370 6.834 1.00 0.00 C ATOM 923 CD PRO A 63 0.736 -1.044 6.162 1.00 0.00 C ATOM 0 HA PRO A 63 0.344 -0.233 9.294 1.00 0.00 H new ATOM 0 HB2 PRO A 63 1.147 -2.865 8.909 1.00 0.00 H new ATOM 0 HB3 PRO A 63 -0.457 -2.341 8.436 1.00 0.00 H new ATOM 0 HG2 PRO A 63 2.001 -2.687 6.731 1.00 0.00 H new ATOM 0 HG3 PRO A 63 0.346 -3.147 6.382 1.00 0.00 H new ATOM 0 HD2 PRO A 63 1.445 -0.878 5.350 1.00 0.00 H new ATOM 0 HD3 PRO A 63 -0.263 -0.977 5.731 1.00 0.00 H new ATOM 931 N TYR A 64 2.464 -0.229 10.428 1.00 0.00 N ATOM 932 CA TYR A 64 3.742 -0.119 11.123 1.00 0.00 C ATOM 933 C TYR A 64 3.623 -0.608 12.563 1.00 0.00 C ATOM 934 O TYR A 64 2.576 -0.464 13.196 1.00 0.00 O ATOM 935 CB TYR A 64 4.234 1.329 11.102 1.00 0.00 C ATOM 936 CG TYR A 64 4.640 1.811 9.728 1.00 0.00 C ATOM 937 CD1 TYR A 64 5.750 1.280 9.083 1.00 0.00 C ATOM 938 CD2 TYR A 64 3.912 2.797 9.074 1.00 0.00 C ATOM 939 CE1 TYR A 64 6.124 1.718 7.828 1.00 0.00 C ATOM 940 CE2 TYR A 64 4.278 3.241 7.818 1.00 0.00 C ATOM 941 CZ TYR A 64 5.385 2.698 7.199 1.00 0.00 C ATOM 942 OH TYR A 64 5.754 3.137 5.948 1.00 0.00 O ATOM 0 H TYR A 64 1.656 0.047 10.985 1.00 0.00 H new ATOM 0 HA TYR A 64 4.465 -0.749 10.604 1.00 0.00 H new ATOM 0 HB2 TYR A 64 3.447 1.977 11.487 1.00 0.00 H new ATOM 0 HB3 TYR A 64 5.084 1.425 11.777 1.00 0.00 H new ATOM 0 HD1 TYR A 64 6.330 0.511 9.572 1.00 0.00 H new ATOM 0 HD2 TYR A 64 3.045 3.224 9.556 1.00 0.00 H new ATOM 0 HE1 TYR A 64 6.991 1.295 7.342 1.00 0.00 H new ATOM 0 HE2 TYR A 64 3.701 4.009 7.324 1.00 0.00 H new ATOM 0 HH TYR A 64 5.128 3.828 5.646 1.00 0.00 H new ATOM 952 N CYS A 65 4.703 -1.185 13.077 1.00 0.00 N ATOM 953 CA CYS A 65 4.723 -1.696 14.442 1.00 0.00 C ATOM 954 C CYS A 65 5.005 -0.574 15.438 1.00 0.00 C ATOM 955 O CYS A 65 5.343 0.543 15.049 1.00 0.00 O ATOM 956 CB CYS A 65 5.778 -2.795 14.583 1.00 0.00 C ATOM 957 SG CYS A 65 7.467 -2.263 14.157 1.00 0.00 S ATOM 0 H CYS A 65 5.578 -1.311 12.568 1.00 0.00 H new ATOM 0 HA CYS A 65 3.741 -2.115 14.661 1.00 0.00 H new ATOM 0 HB2 CYS A 65 5.772 -3.160 15.610 1.00 0.00 H new ATOM 0 HB3 CYS A 65 5.501 -3.634 13.945 1.00 0.00 H new ATOM 0 HG CYS A 65 7.978 -3.091 13.295 1.00 0.00 H new ATOM 962 N GLU A 66 4.863 -0.882 16.723 1.00 0.00 N ATOM 963 CA GLU A 66 5.102 0.100 17.774 1.00 0.00 C ATOM 964 C GLU A 66 6.587 0.433 17.881 1.00 0.00 C ATOM 965 O GLU A 66 6.982 1.326 18.631 1.00 0.00 O ATOM 966 CB GLU A 66 4.587 -0.422 19.117 1.00 0.00 C ATOM 967 CG GLU A 66 3.151 -0.914 19.069 1.00 0.00 C ATOM 968 CD GLU A 66 2.429 -0.739 20.391 1.00 0.00 C ATOM 969 OE1 GLU A 66 1.896 0.364 20.633 1.00 0.00 O ATOM 970 OE2 GLU A 66 2.398 -1.703 21.183 1.00 0.00 O ATOM 0 H GLU A 66 4.584 -1.803 17.061 1.00 0.00 H new ATOM 0 HA GLU A 66 4.561 1.010 17.515 1.00 0.00 H new ATOM 0 HB2 GLU A 66 5.230 -1.236 19.451 1.00 0.00 H new ATOM 0 HB3 GLU A 66 4.665 0.372 19.860 1.00 0.00 H new ATOM 0 HG2 GLU A 66 2.612 -0.374 18.291 1.00 0.00 H new ATOM 0 HG3 GLU A 66 3.141 -1.968 18.791 1.00 0.00 H new ATOM 977 N SER A 67 7.406 -0.292 17.125 1.00 0.00 N ATOM 978 CA SER A 67 8.848 -0.078 17.137 1.00 0.00 C ATOM 979 C SER A 67 9.253 0.948 16.083 1.00 0.00 C ATOM 980 O SER A 67 9.633 2.073 16.410 1.00 0.00 O ATOM 981 CB SER A 67 9.583 -1.397 16.889 1.00 0.00 C ATOM 982 OG SER A 67 9.653 -2.172 18.074 1.00 0.00 O ATOM 0 H SER A 67 7.095 -1.033 16.497 1.00 0.00 H new ATOM 0 HA SER A 67 9.125 0.305 18.119 1.00 0.00 H new ATOM 0 HB2 SER A 67 9.070 -1.962 16.111 1.00 0.00 H new ATOM 0 HB3 SER A 67 10.590 -1.193 16.524 1.00 0.00 H new ATOM 0 HG SER A 67 10.126 -3.010 17.889 1.00 0.00 H new ATOM 988 N ASP A 68 9.170 0.553 14.818 1.00 0.00 N ATOM 989 CA ASP A 68 9.527 1.438 13.715 1.00 0.00 C ATOM 990 C ASP A 68 8.718 2.730 13.772 1.00 0.00 C ATOM 991 O ASP A 68 9.280 3.823 13.846 1.00 0.00 O ATOM 992 CB ASP A 68 9.298 0.736 12.376 1.00 0.00 C ATOM 993 CG ASP A 68 10.311 -0.362 12.116 1.00 0.00 C ATOM 994 OD1 ASP A 68 11.502 -0.155 12.428 1.00 0.00 O ATOM 995 OD2 ASP A 68 9.913 -1.427 11.600 1.00 0.00 O ATOM 0 H ASP A 68 8.859 -0.375 14.530 1.00 0.00 H new ATOM 0 HA ASP A 68 10.584 1.688 13.809 1.00 0.00 H new ATOM 0 HB2 ASP A 68 8.294 0.311 12.359 1.00 0.00 H new ATOM 0 HB3 ASP A 68 9.348 1.470 11.571 1.00 0.00 H new ATOM 1000 N TYR A 69 7.397 2.597 13.734 1.00 0.00 N ATOM 1001 CA TYR A 69 6.511 3.754 13.777 1.00 0.00 C ATOM 1002 C TYR A 69 6.971 4.753 14.834 1.00 0.00 C ATOM 1003 O TYR A 69 7.202 5.926 14.538 1.00 0.00 O ATOM 1004 CB TYR A 69 5.075 3.312 14.067 1.00 0.00 C ATOM 1005 CG TYR A 69 4.077 4.447 14.045 1.00 0.00 C ATOM 1006 CD1 TYR A 69 4.041 5.388 15.067 1.00 0.00 C ATOM 1007 CD2 TYR A 69 3.169 4.580 13.002 1.00 0.00 C ATOM 1008 CE1 TYR A 69 3.130 6.426 15.052 1.00 0.00 C ATOM 1009 CE2 TYR A 69 2.255 5.616 12.977 1.00 0.00 C ATOM 1010 CZ TYR A 69 2.239 6.536 14.004 1.00 0.00 C ATOM 1011 OH TYR A 69 1.331 7.569 13.984 1.00 0.00 O ATOM 0 H TYR A 69 6.916 1.700 13.674 1.00 0.00 H new ATOM 0 HA TYR A 69 6.544 4.242 12.803 1.00 0.00 H new ATOM 0 HB2 TYR A 69 4.778 2.564 13.332 1.00 0.00 H new ATOM 0 HB3 TYR A 69 5.042 2.829 15.044 1.00 0.00 H new ATOM 0 HD1 TYR A 69 4.738 5.306 15.888 1.00 0.00 H new ATOM 0 HD2 TYR A 69 3.178 3.861 12.196 1.00 0.00 H new ATOM 0 HE1 TYR A 69 3.115 7.147 15.856 1.00 0.00 H new ATOM 0 HE2 TYR A 69 1.557 5.705 12.158 1.00 0.00 H new ATOM 0 HH TYR A 69 0.778 7.503 13.178 1.00 0.00 H new ATOM 1021 N HIS A 70 7.102 4.280 16.069 1.00 0.00 N ATOM 1022 CA HIS A 70 7.536 5.130 17.172 1.00 0.00 C ATOM 1023 C HIS A 70 8.925 5.701 16.904 1.00 0.00 C ATOM 1024 O HIS A 70 9.314 6.713 17.486 1.00 0.00 O ATOM 1025 CB HIS A 70 7.540 4.341 18.482 1.00 0.00 C ATOM 1026 CG HIS A 70 6.208 4.307 19.165 1.00 0.00 C ATOM 1027 ND1 HIS A 70 5.933 5.018 20.314 1.00 0.00 N ATOM 1028 CD2 HIS A 70 5.070 3.644 18.854 1.00 0.00 C ATOM 1029 CE1 HIS A 70 4.684 4.792 20.681 1.00 0.00 C ATOM 1030 NE2 HIS A 70 4.138 3.962 19.811 1.00 0.00 N ATOM 0 H HIS A 70 6.914 3.312 16.331 1.00 0.00 H new ATOM 0 HA HIS A 70 6.832 5.958 17.258 1.00 0.00 H new ATOM 0 HB2 HIS A 70 7.862 3.319 18.280 1.00 0.00 H new ATOM 0 HB3 HIS A 70 8.275 4.779 19.158 1.00 0.00 H new ATOM 0 HD2 HIS A 70 4.922 2.987 18.010 1.00 0.00 H new ATOM 0 HE1 HIS A 70 4.193 5.214 21.545 1.00 0.00 H new ATOM 0 HE2 HIS A 70 3.180 3.614 19.844 1.00 0.00 H new ATOM 1039 N ALA A 71 9.669 5.044 16.020 1.00 0.00 N ATOM 1040 CA ALA A 71 11.014 5.487 15.674 1.00 0.00 C ATOM 1041 C ALA A 71 10.997 6.381 14.438 1.00 0.00 C ATOM 1042 O ALA A 71 11.919 7.165 14.216 1.00 0.00 O ATOM 1043 CB ALA A 71 11.923 4.288 15.448 1.00 0.00 C ATOM 0 H ALA A 71 9.363 4.203 15.531 1.00 0.00 H new ATOM 0 HA ALA A 71 11.403 6.072 16.508 1.00 0.00 H new ATOM 0 HB1 ALA A 71 12.924 4.634 15.190 1.00 0.00 H new ATOM 0 HB2 ALA A 71 11.969 3.690 16.358 1.00 0.00 H new ATOM 0 HB3 ALA A 71 11.528 3.681 14.634 1.00 0.00 H new ATOM 1049 N GLN A 72 9.943 6.255 13.637 1.00 0.00 N ATOM 1050 CA GLN A 72 9.809 7.051 12.423 1.00 0.00 C ATOM 1051 C GLN A 72 9.122 8.380 12.717 1.00 0.00 C ATOM 1052 O GLN A 72 9.698 9.448 12.507 1.00 0.00 O ATOM 1053 CB GLN A 72 9.018 6.277 11.366 1.00 0.00 C ATOM 1054 CG GLN A 72 9.893 5.483 10.411 1.00 0.00 C ATOM 1055 CD GLN A 72 9.094 4.788 9.326 1.00 0.00 C ATOM 1056 OE1 GLN A 72 9.227 5.102 8.143 1.00 0.00 O ATOM 1057 NE2 GLN A 72 8.256 3.839 9.725 1.00 0.00 N ATOM 0 H GLN A 72 9.171 5.610 13.807 1.00 0.00 H new ATOM 0 HA GLN A 72 10.809 7.257 12.041 1.00 0.00 H new ATOM 0 HB2 GLN A 72 8.330 5.596 11.866 1.00 0.00 H new ATOM 0 HB3 GLN A 72 8.412 6.978 10.792 1.00 0.00 H new ATOM 0 HG2 GLN A 72 10.620 6.152 9.950 1.00 0.00 H new ATOM 0 HG3 GLN A 72 10.457 4.739 10.974 1.00 0.00 H new ATOM 0 HE21 GLN A 72 8.178 3.611 10.716 1.00 0.00 H new ATOM 0 HE22 GLN A 72 7.690 3.337 9.040 1.00 0.00 H new ATOM 1066 N PHE A 73 7.887 8.308 13.203 1.00 0.00 N ATOM 1067 CA PHE A 73 7.121 9.507 13.525 1.00 0.00 C ATOM 1068 C PHE A 73 6.872 9.606 15.027 1.00 0.00 C ATOM 1069 O PHE A 73 5.957 10.298 15.471 1.00 0.00 O ATOM 1070 CB PHE A 73 5.788 9.502 12.774 1.00 0.00 C ATOM 1071 CG PHE A 73 5.908 9.071 11.341 1.00 0.00 C ATOM 1072 CD1 PHE A 73 6.066 7.733 11.016 1.00 0.00 C ATOM 1073 CD2 PHE A 73 5.863 10.004 10.317 1.00 0.00 C ATOM 1074 CE1 PHE A 73 6.178 7.334 9.698 1.00 0.00 C ATOM 1075 CE2 PHE A 73 5.974 9.611 8.996 1.00 0.00 C ATOM 1076 CZ PHE A 73 6.130 8.274 8.687 1.00 0.00 C ATOM 0 H PHE A 73 7.395 7.433 13.382 1.00 0.00 H new ATOM 0 HA PHE A 73 7.702 10.375 13.214 1.00 0.00 H new ATOM 0 HB2 PHE A 73 5.093 8.837 13.288 1.00 0.00 H new ATOM 0 HB3 PHE A 73 5.357 10.502 12.809 1.00 0.00 H new ATOM 0 HD1 PHE A 73 6.102 6.994 11.802 1.00 0.00 H new ATOM 0 HD2 PHE A 73 5.740 11.050 10.554 1.00 0.00 H new ATOM 0 HE1 PHE A 73 6.303 6.288 9.458 1.00 0.00 H new ATOM 0 HE2 PHE A 73 5.939 10.348 8.207 1.00 0.00 H new ATOM 0 HZ PHE A 73 6.214 7.964 7.656 1.00 0.00 H new ATOM 1086 N GLY A 74 7.695 8.909 15.805 1.00 0.00 N ATOM 1087 CA GLY A 74 7.548 8.931 17.248 1.00 0.00 C ATOM 1088 C GLY A 74 8.752 9.533 17.945 1.00 0.00 C ATOM 1089 O GLY A 74 8.610 10.260 18.927 1.00 0.00 O ATOM 0 H GLY A 74 8.461 8.330 15.461 1.00 0.00 H new ATOM 0 HA2 GLY A 74 6.657 9.502 17.511 1.00 0.00 H new ATOM 0 HA3 GLY A 74 7.393 7.914 17.610 1.00 0.00 H new