USER MOD reduce.3.24.130724 H: found=0, std=0, add=290, rem=0, adj=22 USER MOD reduce.3.24.130724 removed 285 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 33 CYS SG : rot 151:sc= 0.663 USER MOD Set 1.2: A 35 ASN : amide:sc= 0.471 K(o=-4.8,f=-5.4) USER MOD Set 1.3: A 36 CYS SG : rot -60:sc= -2.35 USER MOD Set 1.4: A 38 ASN : amide:sc= -2.38 X(o=-4.8,f=-4.5) USER MOD Set 1.5: A 69 CYS SG : rot -167:sc= -1.93! USER MOD Set 1.6: A 72 CYS SG : rot 84:sc= 0.733 USER MOD Set 2.1: A 48 LYS NZ :NH3+ -140:sc= 1.09 (180deg=0.26) USER MOD Set 2.2: A 65 THR OG1 : rot -33:sc= 0.143 USER MOD Set 3.1: A 16 ASN : amide:sc= -0.304 K(o=-0.29,f=0.47) USER MOD Set 3.2: A 23 THR OG1 : rot 180:sc= 0.0116 USER MOD Set 4.1: A 17 CYS SG : rot 9:sc= -0.301 USER MOD Set 4.2: A 20 CYS SG : rot -41:sc= 0.645 USER MOD Set 4.3: A 41 CYS SG : rot -133:sc= 0.166 USER MOD Set 4.4: A 44 CYS SG : rot 83:sc= 0.191 USER MOD Single : A 18 THR OG1 : rot 85:sc= 0.114 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 34 SER OG : rot 130:sc= 0 USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 42 SER OG : rot -49:sc= 0.00874 USER MOD Single : A 45 CYS SG : rot -50:sc= -1.14 USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD Single : A 51 LYS NZ :NH3+ -134:sc= -1.92 (180deg=-3.36!) USER MOD Single : A 71 SER OG : rot 180:sc= 0 USER MOD Single : A 73 ASN : amide:sc= -4.35! C(o=-4.3!,f=-5.6!) USER MOD Single : A 74 GLN : amide:sc= -0.85 K(o=-0.85,f=-4.4!) USER MOD Single : A 75 THR OG1 : rot 80:sc= 0.532 USER MOD ----------------------------------------------------------------- ATOM 194 N ASN A 16 -11.352 1.864 -1.071 1.00 0.00 N ATOM 195 CA ASN A 16 -10.785 0.817 -1.914 1.00 0.00 C ATOM 196 C ASN A 16 -9.269 0.959 -2.012 1.00 0.00 C ATOM 197 O ASN A 16 -8.713 2.015 -1.710 1.00 0.00 O ATOM 198 CB ASN A 16 -11.404 0.868 -3.312 1.00 0.00 C ATOM 199 CG ASN A 16 -12.862 1.286 -3.284 1.00 0.00 C ATOM 200 OD1 ASN A 16 -13.285 2.153 -4.049 1.00 0.00 O ATOM 201 ND2 ASN A 16 -13.637 0.669 -2.400 1.00 0.00 N ATOM 0 HA ASN A 16 -11.014 -0.146 -1.457 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -10.840 1.566 -3.931 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -11.319 -0.113 -3.780 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -14.627 0.908 -2.335 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -13.243 -0.044 -1.786 1.00 0.00 H new ATOM 208 N CYS A 17 -8.606 -0.112 -2.435 1.00 0.00 N ATOM 209 CA CYS A 17 -7.155 -0.109 -2.573 1.00 0.00 C ATOM 210 C CYS A 17 -6.693 1.063 -3.435 1.00 0.00 C ATOM 211 O CYS A 17 -7.394 1.486 -4.355 1.00 0.00 O ATOM 212 CB CYS A 17 -6.677 -1.426 -3.186 1.00 0.00 C ATOM 213 SG CYS A 17 -4.866 -1.576 -3.308 1.00 0.00 S ATOM 0 H CYS A 17 -9.051 -0.994 -2.688 1.00 0.00 H new ATOM 0 HA CYS A 17 -6.721 -0.000 -1.579 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -7.060 -2.253 -2.588 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -7.107 -1.528 -4.182 1.00 0.00 H new ATOM 0 HG CYS A 17 -4.305 -0.588 -2.677 1.00 0.00 H new ATOM 218 N THR A 18 -5.508 1.584 -3.130 1.00 0.00 N ATOM 219 CA THR A 18 -4.953 2.706 -3.875 1.00 0.00 C ATOM 220 C THR A 18 -3.985 2.228 -4.951 1.00 0.00 C ATOM 221 O THR A 18 -3.136 2.986 -5.418 1.00 0.00 O ATOM 222 CB THR A 18 -4.220 3.691 -2.943 1.00 0.00 C ATOM 223 OG1 THR A 18 -5.067 4.048 -1.845 1.00 0.00 O ATOM 224 CG2 THR A 18 -3.806 4.944 -3.699 1.00 0.00 C ATOM 0 H THR A 18 -4.915 1.246 -2.372 1.00 0.00 H new ATOM 0 HA THR A 18 -5.792 3.218 -4.347 1.00 0.00 H new ATOM 0 HB THR A 18 -3.323 3.201 -2.565 1.00 0.00 H new ATOM 0 HG1 THR A 18 -4.990 3.373 -1.139 1.00 0.00 H new ATOM 0 HG21 THR A 18 -3.291 5.624 -3.021 1.00 0.00 H new ATOM 0 HG22 THR A 18 -3.139 4.672 -4.517 1.00 0.00 H new ATOM 0 HG23 THR A 18 -4.692 5.435 -4.102 1.00 0.00 H new ATOM 232 N GLY A 19 -4.119 0.963 -5.340 1.00 0.00 N ATOM 233 CA GLY A 19 -3.249 0.405 -6.360 1.00 0.00 C ATOM 234 C GLY A 19 -4.020 -0.315 -7.448 1.00 0.00 C ATOM 235 O GLY A 19 -3.780 -0.098 -8.637 1.00 0.00 O ATOM 0 H GLY A 19 -4.814 0.315 -4.968 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -2.658 1.205 -6.806 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -2.548 -0.289 -5.896 1.00 0.00 H new ATOM 239 N CYS A 20 -4.949 -1.175 -7.044 1.00 0.00 N ATOM 240 CA CYS A 20 -5.756 -1.931 -7.993 1.00 0.00 C ATOM 241 C CYS A 20 -7.224 -1.524 -7.904 1.00 0.00 C ATOM 242 O CYS A 20 -8.051 -1.966 -8.701 1.00 0.00 O ATOM 243 CB CYS A 20 -5.616 -3.432 -7.732 1.00 0.00 C ATOM 244 SG CYS A 20 -6.022 -3.932 -6.028 1.00 0.00 S ATOM 0 H CYS A 20 -5.161 -1.365 -6.065 1.00 0.00 H new ATOM 0 HA CYS A 20 -5.395 -1.708 -8.997 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -6.265 -3.972 -8.422 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -4.593 -3.735 -7.954 1.00 0.00 H new ATOM 0 HG CYS A 20 -5.533 -3.064 -5.193 1.00 0.00 H new ATOM 249 N SER A 21 -7.540 -0.678 -6.928 1.00 0.00 N ATOM 250 CA SER A 21 -8.908 -0.213 -6.732 1.00 0.00 C ATOM 251 C SER A 21 -9.849 -1.387 -6.478 1.00 0.00 C ATOM 252 O SER A 21 -10.928 -1.470 -7.064 1.00 0.00 O ATOM 253 CB SER A 21 -9.380 0.578 -7.954 1.00 0.00 C ATOM 254 OG SER A 21 -8.841 1.888 -7.952 1.00 0.00 O ATOM 0 H SER A 21 -6.867 -0.301 -6.261 1.00 0.00 H new ATOM 0 HA SER A 21 -8.923 0.438 -5.858 1.00 0.00 H new ATOM 0 HB2 SER A 21 -9.080 0.059 -8.865 1.00 0.00 H new ATOM 0 HB3 SER A 21 -10.469 0.629 -7.960 1.00 0.00 H new ATOM 0 HG SER A 21 -9.156 2.373 -8.743 1.00 0.00 H new ATOM 260 N ALA A 22 -9.432 -2.291 -5.598 1.00 0.00 N ATOM 261 CA ALA A 22 -10.237 -3.459 -5.262 1.00 0.00 C ATOM 262 C ALA A 22 -10.787 -3.358 -3.844 1.00 0.00 C ATOM 263 O ALA A 22 -10.066 -3.575 -2.870 1.00 0.00 O ATOM 264 CB ALA A 22 -9.416 -4.730 -5.423 1.00 0.00 C ATOM 0 H ALA A 22 -8.541 -2.237 -5.105 1.00 0.00 H new ATOM 0 HA ALA A 22 -11.082 -3.496 -5.949 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -10.030 -5.594 -5.169 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -9.078 -4.816 -6.456 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -8.552 -4.691 -4.760 1.00 0.00 H new ATOM 270 N THR A 23 -12.070 -3.026 -3.733 1.00 0.00 N ATOM 271 CA THR A 23 -12.716 -2.894 -2.434 1.00 0.00 C ATOM 272 C THR A 23 -12.314 -4.032 -1.502 1.00 0.00 C ATOM 273 O THR A 23 -12.103 -5.163 -1.941 1.00 0.00 O ATOM 274 CB THR A 23 -14.251 -2.874 -2.569 1.00 0.00 C ATOM 275 OG1 THR A 23 -14.638 -1.986 -3.623 1.00 0.00 O ATOM 276 CG2 THR A 23 -14.903 -2.438 -1.265 1.00 0.00 C ATOM 0 H THR A 23 -12.682 -2.844 -4.528 1.00 0.00 H new ATOM 0 HA THR A 23 -12.384 -1.946 -2.011 1.00 0.00 H new ATOM 0 HB THR A 23 -14.587 -3.884 -2.804 1.00 0.00 H new ATOM 0 HG1 THR A 23 -15.615 -1.980 -3.704 1.00 0.00 H new ATOM 0 HG21 THR A 23 -15.986 -2.431 -1.384 1.00 0.00 H new ATOM 0 HG22 THR A 23 -14.630 -3.133 -0.471 1.00 0.00 H new ATOM 0 HG23 THR A 23 -14.561 -1.437 -1.004 1.00 0.00 H new ATOM 394 N ARG A 30 -8.050 -4.610 4.676 1.00 0.00 N ATOM 395 CA ARG A 30 -7.524 -3.325 4.230 1.00 0.00 C ATOM 396 C ARG A 30 -6.228 -2.986 4.960 1.00 0.00 C ATOM 397 O ARG A 30 -6.248 -2.394 6.039 1.00 0.00 O ATOM 398 CB ARG A 30 -8.556 -2.220 4.461 1.00 0.00 C ATOM 399 CG ARG A 30 -8.011 -0.820 4.230 1.00 0.00 C ATOM 400 CD ARG A 30 -9.110 0.145 3.814 1.00 0.00 C ATOM 401 NE ARG A 30 -8.843 1.507 4.266 1.00 0.00 N ATOM 402 CZ ARG A 30 -9.002 1.909 5.522 1.00 0.00 C ATOM 403 NH1 ARG A 30 -9.424 1.057 6.446 1.00 0.00 N ATOM 404 NH2 ARG A 30 -8.738 3.166 5.856 1.00 0.00 N ATOM 0 HA ARG A 30 -7.312 -3.397 3.163 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -9.406 -2.384 3.798 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -8.930 -2.291 5.482 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -7.534 -0.459 5.141 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -7.241 -0.851 3.459 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -9.208 0.136 2.728 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -10.062 -0.192 4.223 1.00 0.00 H new ATOM 0 HE ARG A 30 -8.516 2.187 3.580 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -9.627 0.090 6.193 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -9.545 1.369 7.410 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -8.413 3.824 5.148 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -8.860 3.474 6.821 1.00 0.00 H new ATOM 418 N ARG A 31 -5.102 -3.366 4.364 1.00 0.00 N ATOM 419 CA ARG A 31 -3.797 -3.103 4.958 1.00 0.00 C ATOM 420 C ARG A 31 -3.440 -1.623 4.855 1.00 0.00 C ATOM 421 O ARG A 31 -4.073 -0.872 4.113 1.00 0.00 O ATOM 422 CB ARG A 31 -2.721 -3.947 4.270 1.00 0.00 C ATOM 423 CG ARG A 31 -1.624 -4.418 5.210 1.00 0.00 C ATOM 424 CD ARG A 31 -0.529 -5.161 4.460 1.00 0.00 C ATOM 425 NE ARG A 31 0.718 -5.210 5.219 1.00 0.00 N ATOM 426 CZ ARG A 31 0.926 -6.039 6.237 1.00 0.00 C ATOM 427 NH1 ARG A 31 -0.024 -6.883 6.614 1.00 0.00 N ATOM 428 NH2 ARG A 31 2.088 -6.024 6.878 1.00 0.00 N ATOM 0 H ARG A 31 -5.068 -3.857 3.471 1.00 0.00 H new ATOM 0 HA ARG A 31 -3.844 -3.375 6.013 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -3.192 -4.816 3.810 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -2.273 -3.364 3.465 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -1.194 -3.561 5.728 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -2.051 -5.070 5.972 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -0.862 -6.176 4.244 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -0.351 -4.673 3.502 1.00 0.00 H new ATOM 0 HE ARG A 31 1.470 -4.574 4.954 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -0.918 -6.898 6.123 1.00 0.00 H new ATOM 0 HH12 ARG A 31 0.139 -7.518 7.396 1.00 0.00 H new ATOM 0 HH21 ARG A 31 2.821 -5.376 6.589 1.00 0.00 H new ATOM 0 HH22 ARG A 31 2.248 -6.660 7.659 1.00 0.00 H new ATOM 442 N SER A 32 -2.424 -1.211 5.606 1.00 0.00 N ATOM 443 CA SER A 32 -1.986 0.180 5.603 1.00 0.00 C ATOM 444 C SER A 32 -0.494 0.279 5.300 1.00 0.00 C ATOM 445 O SER A 32 0.331 -0.336 5.977 1.00 0.00 O ATOM 446 CB SER A 32 -2.289 0.835 6.952 1.00 0.00 C ATOM 447 OG SER A 32 -3.670 1.126 7.078 1.00 0.00 O ATOM 0 H SER A 32 -1.889 -1.820 6.224 1.00 0.00 H new ATOM 0 HA SER A 32 -2.533 0.706 4.821 1.00 0.00 H new ATOM 0 HB2 SER A 32 -1.979 0.172 7.760 1.00 0.00 H new ATOM 0 HB3 SER A 32 -1.710 1.753 7.053 1.00 0.00 H new ATOM 0 HG SER A 32 -3.838 1.542 7.949 1.00 0.00 H new ATOM 453 N CYS A 33 -0.154 1.057 4.278 1.00 0.00 N ATOM 454 CA CYS A 33 1.237 1.238 3.883 1.00 0.00 C ATOM 455 C CYS A 33 2.084 1.695 5.068 1.00 0.00 C ATOM 456 O CYS A 33 1.555 2.125 6.092 1.00 0.00 O ATOM 457 CB CYS A 33 1.338 2.257 2.746 1.00 0.00 C ATOM 458 SG CYS A 33 2.989 2.358 1.983 1.00 0.00 S ATOM 0 H CYS A 33 -0.824 1.573 3.708 1.00 0.00 H new ATOM 0 HA CYS A 33 1.618 0.278 3.536 1.00 0.00 H new ATOM 0 HB2 CYS A 33 0.609 2.001 1.977 1.00 0.00 H new ATOM 0 HB3 CYS A 33 1.065 3.241 3.129 1.00 0.00 H new ATOM 0 HG CYS A 33 2.871 2.715 0.739 1.00 0.00 H new ATOM 463 N SER A 34 3.401 1.599 4.919 1.00 0.00 N ATOM 464 CA SER A 34 4.321 1.999 5.977 1.00 0.00 C ATOM 465 C SER A 34 4.946 3.356 5.669 1.00 0.00 C ATOM 466 O SER A 34 5.272 4.121 6.576 1.00 0.00 O ATOM 467 CB SER A 34 5.419 0.947 6.151 1.00 0.00 C ATOM 468 OG SER A 34 5.009 -0.074 7.044 1.00 0.00 O ATOM 0 H SER A 34 3.855 1.248 4.076 1.00 0.00 H new ATOM 0 HA SER A 34 3.755 2.081 6.905 1.00 0.00 H new ATOM 0 HB2 SER A 34 5.666 0.511 5.183 1.00 0.00 H new ATOM 0 HB3 SER A 34 6.325 1.421 6.527 1.00 0.00 H new ATOM 0 HG SER A 34 5.169 -0.950 6.635 1.00 0.00 H new ATOM 474 N ASN A 35 5.109 3.648 4.383 1.00 0.00 N ATOM 475 CA ASN A 35 5.695 4.913 3.954 1.00 0.00 C ATOM 476 C ASN A 35 4.624 5.993 3.826 1.00 0.00 C ATOM 477 O ASN A 35 4.520 6.881 4.672 1.00 0.00 O ATOM 478 CB ASN A 35 6.418 4.736 2.617 1.00 0.00 C ATOM 479 CG ASN A 35 6.923 6.051 2.055 1.00 0.00 C ATOM 480 OD1 ASN A 35 7.520 6.856 2.769 1.00 0.00 O ATOM 481 ND2 ASN A 35 6.684 6.274 0.768 1.00 0.00 N ATOM 0 H ASN A 35 4.844 3.026 3.619 1.00 0.00 H new ATOM 0 HA ASN A 35 6.414 5.227 4.710 1.00 0.00 H new ATOM 0 HB2 ASN A 35 7.258 4.054 2.749 1.00 0.00 H new ATOM 0 HB3 ASN A 35 5.741 4.273 1.899 1.00 0.00 H new ATOM 0 HD21 ASN A 35 6.999 7.141 0.334 1.00 0.00 H new ATOM 0 HD22 ASN A 35 6.185 5.578 0.214 1.00 0.00 H new ATOM 488 N CYS A 36 3.831 5.909 2.764 1.00 0.00 N ATOM 489 CA CYS A 36 2.768 6.878 2.525 1.00 0.00 C ATOM 490 C CYS A 36 1.700 6.793 3.612 1.00 0.00 C ATOM 491 O CYS A 36 1.129 7.805 4.015 1.00 0.00 O ATOM 492 CB CYS A 36 2.134 6.642 1.152 1.00 0.00 C ATOM 493 SG CYS A 36 1.097 5.148 1.059 1.00 0.00 S ATOM 0 H CYS A 36 3.904 5.180 2.055 1.00 0.00 H new ATOM 0 HA CYS A 36 3.207 7.875 2.549 1.00 0.00 H new ATOM 0 HB2 CYS A 36 1.528 7.509 0.890 1.00 0.00 H new ATOM 0 HB3 CYS A 36 2.925 6.569 0.406 1.00 0.00 H new ATOM 0 HG CYS A 36 1.817 4.102 1.339 1.00 0.00 H new ATOM 498 N GLY A 37 1.436 5.578 4.081 1.00 0.00 N ATOM 499 CA GLY A 37 0.438 5.383 5.116 1.00 0.00 C ATOM 500 C GLY A 37 -0.975 5.385 4.567 1.00 0.00 C ATOM 501 O GLY A 37 -1.894 5.900 5.202 1.00 0.00 O ATOM 0 H GLY A 37 1.896 4.725 3.763 1.00 0.00 H new ATOM 0 HA2 GLY A 37 0.626 4.437 5.624 1.00 0.00 H new ATOM 0 HA3 GLY A 37 0.535 6.171 5.863 1.00 0.00 H new ATOM 505 N ASN A 38 -1.149 4.807 3.383 1.00 0.00 N ATOM 506 CA ASN A 38 -2.460 4.747 2.747 1.00 0.00 C ATOM 507 C ASN A 38 -3.045 3.341 2.841 1.00 0.00 C ATOM 508 O ASN A 38 -2.458 2.453 3.459 1.00 0.00 O ATOM 509 CB ASN A 38 -2.359 5.172 1.281 1.00 0.00 C ATOM 510 CG ASN A 38 -1.754 6.553 1.120 1.00 0.00 C ATOM 511 OD1 ASN A 38 -1.827 7.385 2.025 1.00 0.00 O ATOM 512 ND2 ASN A 38 -1.152 6.804 -0.037 1.00 0.00 N ATOM 0 H ASN A 38 -0.399 4.374 2.845 1.00 0.00 H new ATOM 0 HA ASN A 38 -3.123 5.434 3.272 1.00 0.00 H new ATOM 0 HB2 ASN A 38 -1.754 4.447 0.736 1.00 0.00 H new ATOM 0 HB3 ASN A 38 -3.352 5.159 0.832 1.00 0.00 H new ATOM 0 HD21 ASN A 38 -0.727 7.716 -0.203 1.00 0.00 H new ATOM 0 HD22 ASN A 38 -1.115 6.085 -0.759 1.00 0.00 H new ATOM 519 N SER A 39 -4.206 3.147 2.223 1.00 0.00 N ATOM 520 CA SER A 39 -4.873 1.850 2.240 1.00 0.00 C ATOM 521 C SER A 39 -4.479 1.021 1.021 1.00 0.00 C ATOM 522 O SER A 39 -4.312 1.551 -0.077 1.00 0.00 O ATOM 523 CB SER A 39 -6.391 2.034 2.276 1.00 0.00 C ATOM 524 OG SER A 39 -6.855 2.682 1.104 1.00 0.00 O ATOM 0 H SER A 39 -4.704 3.871 1.705 1.00 0.00 H new ATOM 0 HA SER A 39 -4.557 1.318 3.138 1.00 0.00 H new ATOM 0 HB2 SER A 39 -6.876 1.063 2.374 1.00 0.00 H new ATOM 0 HB3 SER A 39 -6.669 2.619 3.153 1.00 0.00 H new ATOM 0 HG SER A 39 -7.828 2.786 1.151 1.00 0.00 H new ATOM 530 N PHE A 40 -4.333 -0.284 1.224 1.00 0.00 N ATOM 531 CA PHE A 40 -3.958 -1.188 0.143 1.00 0.00 C ATOM 532 C PHE A 40 -4.384 -2.619 0.458 1.00 0.00 C ATOM 533 O PHE A 40 -4.661 -2.958 1.609 1.00 0.00 O ATOM 534 CB PHE A 40 -2.447 -1.135 -0.094 1.00 0.00 C ATOM 535 CG PHE A 40 -1.987 0.138 -0.745 1.00 0.00 C ATOM 536 CD1 PHE A 40 -2.149 0.334 -2.106 1.00 0.00 C ATOM 537 CD2 PHE A 40 -1.391 1.139 0.006 1.00 0.00 C ATOM 538 CE1 PHE A 40 -1.727 1.504 -2.708 1.00 0.00 C ATOM 539 CE2 PHE A 40 -0.967 2.312 -0.590 1.00 0.00 C ATOM 540 CZ PHE A 40 -1.135 2.494 -1.949 1.00 0.00 C ATOM 0 H PHE A 40 -4.469 -0.739 2.127 1.00 0.00 H new ATOM 0 HA PHE A 40 -4.473 -0.865 -0.762 1.00 0.00 H new ATOM 0 HB2 PHE A 40 -1.933 -1.252 0.860 1.00 0.00 H new ATOM 0 HB3 PHE A 40 -2.155 -1.979 -0.719 1.00 0.00 H new ATOM 0 HD1 PHE A 40 -2.611 -0.437 -2.705 1.00 0.00 H new ATOM 0 HD2 PHE A 40 -1.256 1.001 1.069 1.00 0.00 H new ATOM 0 HE1 PHE A 40 -1.860 1.644 -3.771 1.00 0.00 H new ATOM 0 HE2 PHE A 40 -0.505 3.085 0.006 1.00 0.00 H new ATOM 0 HZ PHE A 40 -0.804 3.409 -2.417 1.00 0.00 H new ATOM 550 N CYS A 41 -4.436 -3.455 -0.574 1.00 0.00 N ATOM 551 CA CYS A 41 -4.829 -4.849 -0.410 1.00 0.00 C ATOM 552 C CYS A 41 -3.642 -5.702 0.029 1.00 0.00 C ATOM 553 O CYS A 41 -2.535 -5.196 0.211 1.00 0.00 O ATOM 554 CB CYS A 41 -5.407 -5.395 -1.717 1.00 0.00 C ATOM 555 SG CYS A 41 -4.206 -5.477 -3.084 1.00 0.00 S ATOM 0 H CYS A 41 -4.211 -3.191 -1.533 1.00 0.00 H new ATOM 0 HA CYS A 41 -5.594 -4.895 0.366 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -5.805 -6.394 -1.537 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -6.245 -4.768 -2.021 1.00 0.00 H new ATOM 0 HG CYS A 41 -4.734 -4.968 -4.157 1.00 0.00 H new ATOM 560 N SER A 42 -3.882 -6.998 0.197 1.00 0.00 N ATOM 561 CA SER A 42 -2.834 -7.921 0.618 1.00 0.00 C ATOM 562 C SER A 42 -1.993 -8.369 -0.574 1.00 0.00 C ATOM 563 O SER A 42 -1.313 -9.393 -0.518 1.00 0.00 O ATOM 564 CB SER A 42 -3.446 -9.139 1.312 1.00 0.00 C ATOM 565 OG SER A 42 -2.524 -9.731 2.211 1.00 0.00 O ATOM 0 H SER A 42 -4.793 -7.433 0.048 1.00 0.00 H new ATOM 0 HA SER A 42 -2.186 -7.399 1.322 1.00 0.00 H new ATOM 0 HB2 SER A 42 -4.344 -8.840 1.852 1.00 0.00 H new ATOM 0 HB3 SER A 42 -3.752 -9.872 0.565 1.00 0.00 H new ATOM 0 HG SER A 42 -1.665 -9.863 1.759 1.00 0.00 H new ATOM 571 N ARG A 43 -2.047 -7.594 -1.652 1.00 0.00 N ATOM 572 CA ARG A 43 -1.292 -7.910 -2.859 1.00 0.00 C ATOM 573 C ARG A 43 -0.457 -6.714 -3.307 1.00 0.00 C ATOM 574 O ARG A 43 0.595 -6.875 -3.926 1.00 0.00 O ATOM 575 CB ARG A 43 -2.240 -8.335 -3.982 1.00 0.00 C ATOM 576 CG ARG A 43 -2.970 -9.638 -3.703 1.00 0.00 C ATOM 577 CD ARG A 43 -2.039 -10.835 -3.822 1.00 0.00 C ATOM 578 NE ARG A 43 -1.874 -11.264 -5.208 1.00 0.00 N ATOM 579 CZ ARG A 43 -1.511 -12.493 -5.558 1.00 0.00 C ATOM 580 NH1 ARG A 43 -1.277 -13.409 -4.629 1.00 0.00 N ATOM 581 NH2 ARG A 43 -1.382 -12.808 -6.841 1.00 0.00 N ATOM 0 H ARG A 43 -2.606 -6.743 -1.715 1.00 0.00 H new ATOM 0 HA ARG A 43 -0.618 -8.736 -2.631 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -2.973 -7.545 -4.145 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -1.672 -8.438 -4.906 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -3.400 -9.608 -2.702 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -3.799 -9.749 -4.403 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -1.066 -10.580 -3.403 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -2.434 -11.662 -3.231 1.00 0.00 H new ATOM 0 HE ARG A 43 -2.047 -10.583 -5.948 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -1.376 -13.171 -3.642 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -0.998 -14.352 -4.901 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -1.562 -12.106 -7.559 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -1.103 -13.752 -7.109 1.00 0.00 H new ATOM 595 N CYS A 44 -0.934 -5.515 -2.992 1.00 0.00 N ATOM 596 CA CYS A 44 -0.234 -4.291 -3.363 1.00 0.00 C ATOM 597 C CYS A 44 0.733 -3.863 -2.262 1.00 0.00 C ATOM 598 O CYS A 44 1.827 -3.371 -2.540 1.00 0.00 O ATOM 599 CB CYS A 44 -1.236 -3.169 -3.641 1.00 0.00 C ATOM 600 SG CYS A 44 -2.147 -3.358 -5.207 1.00 0.00 S ATOM 0 H CYS A 44 -1.803 -5.365 -2.480 1.00 0.00 H new ATOM 0 HA CYS A 44 0.338 -4.490 -4.269 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -1.951 -3.123 -2.820 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -0.705 -2.217 -3.654 1.00 0.00 H new ATOM 0 HG CYS A 44 -3.151 -4.165 -5.030 1.00 0.00 H new ATOM 605 N CYS A 45 0.321 -4.054 -1.014 1.00 0.00 N ATOM 606 CA CYS A 45 1.150 -3.688 0.129 1.00 0.00 C ATOM 607 C CYS A 45 2.033 -4.855 0.557 1.00 0.00 C ATOM 608 O CYS A 45 2.207 -5.111 1.748 1.00 0.00 O ATOM 609 CB CYS A 45 0.273 -3.240 1.299 1.00 0.00 C ATOM 610 SG CYS A 45 1.201 -2.645 2.732 1.00 0.00 S ATOM 0 H CYS A 45 -0.582 -4.460 -0.768 1.00 0.00 H new ATOM 0 HA CYS A 45 1.793 -2.861 -0.171 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -0.394 -2.448 0.957 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -0.356 -4.075 1.608 1.00 0.00 H new ATOM 0 HG CYS A 45 2.122 -3.508 3.041 1.00 0.00 H new ATOM 616 N SER A 46 2.588 -5.561 -0.423 1.00 0.00 N ATOM 617 CA SER A 46 3.449 -6.706 -0.148 1.00 0.00 C ATOM 618 C SER A 46 4.858 -6.466 -0.682 1.00 0.00 C ATOM 619 O SER A 46 5.481 -7.365 -1.247 1.00 0.00 O ATOM 620 CB SER A 46 2.863 -7.973 -0.773 1.00 0.00 C ATOM 621 OG SER A 46 3.214 -9.122 -0.020 1.00 0.00 O ATOM 0 H SER A 46 2.457 -5.360 -1.414 1.00 0.00 H new ATOM 0 HA SER A 46 3.506 -6.836 0.933 1.00 0.00 H new ATOM 0 HB2 SER A 46 1.778 -7.887 -0.827 1.00 0.00 H new ATOM 0 HB3 SER A 46 3.226 -8.079 -1.795 1.00 0.00 H new ATOM 0 HG SER A 46 2.826 -9.919 -0.439 1.00 0.00 H new ATOM 627 N PHE A 47 5.354 -5.247 -0.500 1.00 0.00 N ATOM 628 CA PHE A 47 6.689 -4.887 -0.963 1.00 0.00 C ATOM 629 C PHE A 47 7.587 -4.503 0.209 1.00 0.00 C ATOM 630 O PHE A 47 7.343 -3.509 0.893 1.00 0.00 O ATOM 631 CB PHE A 47 6.610 -3.730 -1.961 1.00 0.00 C ATOM 632 CG PHE A 47 5.963 -4.104 -3.264 1.00 0.00 C ATOM 633 CD1 PHE A 47 6.693 -4.733 -4.260 1.00 0.00 C ATOM 634 CD2 PHE A 47 4.625 -3.828 -3.493 1.00 0.00 C ATOM 635 CE1 PHE A 47 6.101 -5.077 -5.460 1.00 0.00 C ATOM 636 CE2 PHE A 47 4.027 -4.171 -4.690 1.00 0.00 C ATOM 637 CZ PHE A 47 4.765 -4.797 -5.675 1.00 0.00 C ATOM 0 H PHE A 47 4.851 -4.491 -0.035 1.00 0.00 H new ATOM 0 HA PHE A 47 7.121 -5.756 -1.458 1.00 0.00 H new ATOM 0 HB2 PHE A 47 6.052 -2.909 -1.510 1.00 0.00 H new ATOM 0 HB3 PHE A 47 7.617 -3.361 -2.157 1.00 0.00 H new ATOM 0 HD1 PHE A 47 7.737 -4.957 -4.096 1.00 0.00 H new ATOM 0 HD2 PHE A 47 4.042 -3.339 -2.726 1.00 0.00 H new ATOM 0 HE1 PHE A 47 6.682 -5.564 -6.229 1.00 0.00 H new ATOM 0 HE2 PHE A 47 2.983 -3.950 -4.855 1.00 0.00 H new ATOM 0 HZ PHE A 47 4.299 -5.067 -6.611 1.00 0.00 H new ATOM 647 N LYS A 48 8.627 -5.298 0.435 1.00 0.00 N ATOM 648 CA LYS A 48 9.563 -5.043 1.523 1.00 0.00 C ATOM 649 C LYS A 48 10.567 -3.962 1.136 1.00 0.00 C ATOM 650 O LYS A 48 11.152 -4.003 0.053 1.00 0.00 O ATOM 651 CB LYS A 48 10.303 -6.329 1.899 1.00 0.00 C ATOM 652 CG LYS A 48 9.445 -7.323 2.663 1.00 0.00 C ATOM 653 CD LYS A 48 10.267 -8.499 3.164 1.00 0.00 C ATOM 654 CE LYS A 48 10.895 -8.205 4.517 1.00 0.00 C ATOM 655 NZ LYS A 48 9.921 -8.377 5.630 1.00 0.00 N ATOM 0 H LYS A 48 8.843 -6.125 -0.121 1.00 0.00 H new ATOM 0 HA LYS A 48 8.993 -4.693 2.384 1.00 0.00 H new ATOM 0 HB2 LYS A 48 10.673 -6.804 0.991 1.00 0.00 H new ATOM 0 HB3 LYS A 48 11.174 -6.074 2.503 1.00 0.00 H new ATOM 0 HG2 LYS A 48 8.971 -6.823 3.508 1.00 0.00 H new ATOM 0 HG3 LYS A 48 8.645 -7.686 2.018 1.00 0.00 H new ATOM 0 HD2 LYS A 48 9.632 -9.382 3.241 1.00 0.00 H new ATOM 0 HD3 LYS A 48 11.049 -8.731 2.441 1.00 0.00 H new ATOM 0 HE2 LYS A 48 11.746 -8.867 4.674 1.00 0.00 H new ATOM 0 HE3 LYS A 48 11.279 -7.185 4.525 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 10.057 -7.621 6.331 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 8.952 -8.330 5.254 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 10.072 -9.301 6.084 1.00 0.00 H new ATOM 669 N VAL A 49 10.762 -2.995 2.027 1.00 0.00 N ATOM 670 CA VAL A 49 11.697 -1.904 1.779 1.00 0.00 C ATOM 671 C VAL A 49 12.320 -1.408 3.079 1.00 0.00 C ATOM 672 O VAL A 49 11.726 -1.496 4.154 1.00 0.00 O ATOM 673 CB VAL A 49 11.007 -0.724 1.070 1.00 0.00 C ATOM 674 CG1 VAL A 49 10.379 -1.180 -0.238 1.00 0.00 C ATOM 675 CG2 VAL A 49 9.964 -0.092 1.980 1.00 0.00 C ATOM 0 H VAL A 49 10.285 -2.945 2.927 1.00 0.00 H new ATOM 0 HA VAL A 49 12.480 -2.299 1.132 1.00 0.00 H new ATOM 0 HB VAL A 49 11.760 0.030 0.840 1.00 0.00 H new ATOM 0 HG11 VAL A 49 9.896 -0.333 -0.725 1.00 0.00 H new ATOM 0 HG12 VAL A 49 11.153 -1.582 -0.892 1.00 0.00 H new ATOM 0 HG13 VAL A 49 9.638 -1.953 -0.036 1.00 0.00 H new ATOM 0 HG21 VAL A 49 9.486 0.740 1.463 1.00 0.00 H new ATOM 0 HG22 VAL A 49 9.212 -0.836 2.243 1.00 0.00 H new ATOM 0 HG23 VAL A 49 10.446 0.273 2.887 1.00 0.00 H new ATOM 685 N PRO A 50 13.546 -0.873 2.981 1.00 0.00 N ATOM 686 CA PRO A 50 14.277 -0.351 4.140 1.00 0.00 C ATOM 687 C PRO A 50 13.655 0.929 4.688 1.00 0.00 C ATOM 688 O PRO A 50 13.437 1.891 3.951 1.00 0.00 O ATOM 689 CB PRO A 50 15.674 -0.070 3.581 1.00 0.00 C ATOM 690 CG PRO A 50 15.461 0.152 2.124 1.00 0.00 C ATOM 691 CD PRO A 50 14.313 -0.737 1.732 1.00 0.00 C ATOM 0 HA PRO A 50 14.270 -1.051 4.976 1.00 0.00 H new ATOM 0 HB2 PRO A 50 16.121 0.805 4.054 1.00 0.00 H new ATOM 0 HB3 PRO A 50 16.348 -0.908 3.759 1.00 0.00 H new ATOM 0 HG2 PRO A 50 15.233 1.198 1.918 1.00 0.00 H new ATOM 0 HG3 PRO A 50 16.358 -0.096 1.556 1.00 0.00 H new ATOM 0 HD2 PRO A 50 13.713 -0.292 0.938 1.00 0.00 H new ATOM 0 HD3 PRO A 50 14.660 -1.703 1.366 1.00 0.00 H new ATOM 699 N LYS A 51 13.372 0.935 5.986 1.00 0.00 N ATOM 700 CA LYS A 51 12.777 2.097 6.635 1.00 0.00 C ATOM 701 C LYS A 51 13.855 3.013 7.205 1.00 0.00 C ATOM 702 O LYS A 51 13.708 3.554 8.301 1.00 0.00 O ATOM 703 CB LYS A 51 11.827 1.654 7.750 1.00 0.00 C ATOM 704 CG LYS A 51 12.490 0.781 8.803 1.00 0.00 C ATOM 705 CD LYS A 51 11.546 0.483 9.955 1.00 0.00 C ATOM 706 CE LYS A 51 11.077 1.760 10.636 1.00 0.00 C ATOM 707 NZ LYS A 51 9.873 2.333 9.973 1.00 0.00 N ATOM 0 H LYS A 51 13.545 0.147 6.610 1.00 0.00 H new ATOM 0 HA LYS A 51 12.213 2.652 5.885 1.00 0.00 H new ATOM 0 HB2 LYS A 51 11.410 2.538 8.233 1.00 0.00 H new ATOM 0 HB3 LYS A 51 10.993 1.108 7.310 1.00 0.00 H new ATOM 0 HG2 LYS A 51 12.817 -0.154 8.348 1.00 0.00 H new ATOM 0 HG3 LYS A 51 13.382 1.280 9.182 1.00 0.00 H new ATOM 0 HD2 LYS A 51 10.683 -0.072 9.586 1.00 0.00 H new ATOM 0 HD3 LYS A 51 12.048 -0.155 10.682 1.00 0.00 H new ATOM 0 HE2 LYS A 51 10.851 1.552 11.682 1.00 0.00 H new ATOM 0 HE3 LYS A 51 11.882 2.495 10.624 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 10.002 3.357 9.843 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 9.739 1.881 9.046 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 9.036 2.162 10.566 1.00 0.00 H new ATOM 896 N THR A 65 12.958 -3.933 7.969 1.00 0.00 N ATOM 897 CA THR A 65 12.252 -3.940 6.694 1.00 0.00 C ATOM 898 C THR A 65 10.755 -3.734 6.894 1.00 0.00 C ATOM 899 O THR A 65 10.140 -4.369 7.751 1.00 0.00 O ATOM 900 CB THR A 65 12.480 -5.260 5.933 1.00 0.00 C ATOM 901 OG1 THR A 65 12.183 -6.373 6.783 1.00 0.00 O ATOM 902 CG2 THR A 65 13.916 -5.360 5.442 1.00 0.00 C ATOM 0 HA THR A 65 12.654 -3.116 6.105 1.00 0.00 H new ATOM 0 HB THR A 65 11.815 -5.275 5.069 1.00 0.00 H new ATOM 0 HG1 THR A 65 12.407 -6.146 7.710 1.00 0.00 H new ATOM 0 HG21 THR A 65 14.053 -6.300 4.908 1.00 0.00 H new ATOM 0 HG22 THR A 65 14.130 -4.527 4.772 1.00 0.00 H new ATOM 0 HG23 THR A 65 14.595 -5.324 6.294 1.00 0.00 H new ATOM 910 N VAL A 66 10.173 -2.844 6.097 1.00 0.00 N ATOM 911 CA VAL A 66 8.746 -2.556 6.185 1.00 0.00 C ATOM 912 C VAL A 66 8.037 -2.889 4.878 1.00 0.00 C ATOM 913 O VAL A 66 8.667 -2.992 3.825 1.00 0.00 O ATOM 914 CB VAL A 66 8.493 -1.077 6.532 1.00 0.00 C ATOM 915 CG1 VAL A 66 9.208 -0.700 7.820 1.00 0.00 C ATOM 916 CG2 VAL A 66 8.933 -0.179 5.385 1.00 0.00 C ATOM 0 H VAL A 66 10.668 -2.310 5.383 1.00 0.00 H new ATOM 0 HA VAL A 66 8.345 -3.182 6.982 1.00 0.00 H new ATOM 0 HB VAL A 66 7.423 -0.935 6.685 1.00 0.00 H new ATOM 0 HG11 VAL A 66 9.017 0.349 8.049 1.00 0.00 H new ATOM 0 HG12 VAL A 66 8.840 -1.322 8.636 1.00 0.00 H new ATOM 0 HG13 VAL A 66 10.280 -0.856 7.700 1.00 0.00 H new ATOM 0 HG21 VAL A 66 8.747 0.863 5.647 1.00 0.00 H new ATOM 0 HG22 VAL A 66 9.997 -0.322 5.199 1.00 0.00 H new ATOM 0 HG23 VAL A 66 8.370 -0.434 4.487 1.00 0.00 H new ATOM 926 N PHE A 67 6.720 -3.057 4.951 1.00 0.00 N ATOM 927 CA PHE A 67 5.924 -3.379 3.773 1.00 0.00 C ATOM 928 C PHE A 67 5.185 -2.146 3.263 1.00 0.00 C ATOM 929 O PHE A 67 4.346 -1.577 3.961 1.00 0.00 O ATOM 930 CB PHE A 67 4.922 -4.490 4.097 1.00 0.00 C ATOM 931 CG PHE A 67 5.569 -5.813 4.392 1.00 0.00 C ATOM 932 CD1 PHE A 67 5.941 -6.662 3.362 1.00 0.00 C ATOM 933 CD2 PHE A 67 5.806 -6.207 5.699 1.00 0.00 C ATOM 934 CE1 PHE A 67 6.535 -7.880 3.631 1.00 0.00 C ATOM 935 CE2 PHE A 67 6.401 -7.425 5.974 1.00 0.00 C ATOM 936 CZ PHE A 67 6.767 -8.262 4.938 1.00 0.00 C ATOM 0 H PHE A 67 6.182 -2.975 5.814 1.00 0.00 H new ATOM 0 HA PHE A 67 6.600 -3.725 2.991 1.00 0.00 H new ATOM 0 HB2 PHE A 67 4.322 -4.188 4.956 1.00 0.00 H new ATOM 0 HB3 PHE A 67 4.238 -4.608 3.256 1.00 0.00 H new ATOM 0 HD1 PHE A 67 5.765 -6.368 2.338 1.00 0.00 H new ATOM 0 HD2 PHE A 67 5.523 -5.556 6.513 1.00 0.00 H new ATOM 0 HE1 PHE A 67 6.818 -8.534 2.819 1.00 0.00 H new ATOM 0 HE2 PHE A 67 6.579 -7.721 6.997 1.00 0.00 H new ATOM 0 HZ PHE A 67 7.233 -9.213 5.149 1.00 0.00 H new ATOM 946 N VAL A 68 5.503 -1.737 2.039 1.00 0.00 N ATOM 947 CA VAL A 68 4.870 -0.572 1.433 1.00 0.00 C ATOM 948 C VAL A 68 3.991 -0.975 0.254 1.00 0.00 C ATOM 949 O VAL A 68 3.868 -2.157 -0.067 1.00 0.00 O ATOM 950 CB VAL A 68 5.918 0.450 0.952 1.00 0.00 C ATOM 951 CG1 VAL A 68 6.717 0.990 2.128 1.00 0.00 C ATOM 952 CG2 VAL A 68 6.838 -0.179 -0.084 1.00 0.00 C ATOM 0 H VAL A 68 6.196 -2.196 1.447 1.00 0.00 H new ATOM 0 HA VAL A 68 4.251 -0.112 2.203 1.00 0.00 H new ATOM 0 HB VAL A 68 5.397 1.285 0.484 1.00 0.00 H new ATOM 0 HG11 VAL A 68 7.452 1.710 1.768 1.00 0.00 H new ATOM 0 HG12 VAL A 68 6.043 1.479 2.831 1.00 0.00 H new ATOM 0 HG13 VAL A 68 7.229 0.168 2.628 1.00 0.00 H new ATOM 0 HG21 VAL A 68 7.572 0.556 -0.413 1.00 0.00 H new ATOM 0 HG22 VAL A 68 7.352 -1.033 0.357 1.00 0.00 H new ATOM 0 HG23 VAL A 68 6.249 -0.512 -0.939 1.00 0.00 H new ATOM 962 N CYS A 69 3.381 0.016 -0.388 1.00 0.00 N ATOM 963 CA CYS A 69 2.513 -0.233 -1.532 1.00 0.00 C ATOM 964 C CYS A 69 3.288 -0.111 -2.841 1.00 0.00 C ATOM 965 O CYS A 69 4.275 0.620 -2.923 1.00 0.00 O ATOM 966 CB CYS A 69 1.337 0.746 -1.530 1.00 0.00 C ATOM 967 SG CYS A 69 1.811 2.477 -1.842 1.00 0.00 S ATOM 0 H CYS A 69 3.472 1.000 -0.135 1.00 0.00 H new ATOM 0 HA CYS A 69 2.130 -1.250 -1.450 1.00 0.00 H new ATOM 0 HB2 CYS A 69 0.618 0.435 -2.288 1.00 0.00 H new ATOM 0 HB3 CYS A 69 0.830 0.687 -0.567 1.00 0.00 H new ATOM 0 HG CYS A 69 0.811 3.258 -1.559 1.00 0.00 H new ATOM 972 N ALA A 70 2.834 -0.831 -3.861 1.00 0.00 N ATOM 973 CA ALA A 70 3.483 -0.801 -5.166 1.00 0.00 C ATOM 974 C ALA A 70 3.861 0.622 -5.559 1.00 0.00 C ATOM 975 O ALA A 70 4.984 0.880 -5.991 1.00 0.00 O ATOM 976 CB ALA A 70 2.576 -1.419 -6.220 1.00 0.00 C ATOM 0 H ALA A 70 2.019 -1.442 -3.809 1.00 0.00 H new ATOM 0 HA ALA A 70 4.400 -1.387 -5.102 1.00 0.00 H new ATOM 0 HB1 ALA A 70 3.073 -1.390 -7.190 1.00 0.00 H new ATOM 0 HB2 ALA A 70 2.361 -2.454 -5.953 1.00 0.00 H new ATOM 0 HB3 ALA A 70 1.644 -0.856 -6.273 1.00 0.00 H new ATOM 982 N SER A 71 2.915 1.544 -5.407 1.00 0.00 N ATOM 983 CA SER A 71 3.149 2.942 -5.750 1.00 0.00 C ATOM 984 C SER A 71 4.426 3.457 -5.094 1.00 0.00 C ATOM 985 O SER A 71 5.234 4.135 -5.729 1.00 0.00 O ATOM 986 CB SER A 71 1.958 3.801 -5.319 1.00 0.00 C ATOM 987 OG SER A 71 1.952 5.043 -6.000 1.00 0.00 O ATOM 0 H SER A 71 1.980 1.348 -5.049 1.00 0.00 H new ATOM 0 HA SER A 71 3.265 3.010 -6.832 1.00 0.00 H new ATOM 0 HB2 SER A 71 1.029 3.268 -5.521 1.00 0.00 H new ATOM 0 HB3 SER A 71 2.000 3.973 -4.243 1.00 0.00 H new ATOM 0 HG SER A 71 1.181 5.572 -5.708 1.00 0.00 H new ATOM 993 N CYS A 72 4.601 3.130 -3.818 1.00 0.00 N ATOM 994 CA CYS A 72 5.779 3.559 -3.073 1.00 0.00 C ATOM 995 C CYS A 72 6.982 2.682 -3.407 1.00 0.00 C ATOM 996 O CYS A 72 7.983 3.160 -3.940 1.00 0.00 O ATOM 997 CB CYS A 72 5.502 3.512 -1.569 1.00 0.00 C ATOM 998 SG CYS A 72 4.255 4.714 -1.005 1.00 0.00 S ATOM 0 H CYS A 72 3.942 2.569 -3.278 1.00 0.00 H new ATOM 0 HA CYS A 72 6.007 4.585 -3.362 1.00 0.00 H new ATOM 0 HB2 CYS A 72 5.170 2.508 -1.303 1.00 0.00 H new ATOM 0 HB3 CYS A 72 6.434 3.693 -1.033 1.00 0.00 H new ATOM 0 HG CYS A 72 3.065 4.222 -1.186 1.00 0.00 H new ATOM 1003 N ASN A 73 6.877 1.396 -3.089 1.00 0.00 N ATOM 1004 CA ASN A 73 7.956 0.452 -3.355 1.00 0.00 C ATOM 1005 C ASN A 73 8.659 0.784 -4.668 1.00 0.00 C ATOM 1006 O ASN A 73 9.885 0.722 -4.760 1.00 0.00 O ATOM 1007 CB ASN A 73 7.412 -0.977 -3.403 1.00 0.00 C ATOM 1008 CG ASN A 73 8.456 -1.979 -3.859 1.00 0.00 C ATOM 1009 OD1 ASN A 73 9.336 -2.368 -3.091 1.00 0.00 O ATOM 1010 ND2 ASN A 73 8.362 -2.400 -5.115 1.00 0.00 N ATOM 0 H ASN A 73 6.056 0.984 -2.647 1.00 0.00 H new ATOM 0 HA ASN A 73 8.681 0.531 -2.545 1.00 0.00 H new ATOM 0 HB2 ASN A 73 7.050 -1.258 -2.414 1.00 0.00 H new ATOM 0 HB3 ASN A 73 6.557 -1.015 -4.078 1.00 0.00 H new ATOM 0 HD21 ASN A 73 9.036 -3.073 -5.479 1.00 0.00 H new ATOM 0 HD22 ASN A 73 7.616 -2.050 -5.716 1.00 0.00 H new ATOM 1017 N GLN A 74 7.873 1.138 -5.680 1.00 0.00 N ATOM 1018 CA GLN A 74 8.421 1.480 -6.988 1.00 0.00 C ATOM 1019 C GLN A 74 9.231 2.770 -6.918 1.00 0.00 C ATOM 1020 O GLN A 74 10.329 2.857 -7.468 1.00 0.00 O ATOM 1021 CB GLN A 74 7.295 1.626 -8.013 1.00 0.00 C ATOM 1022 CG GLN A 74 6.925 0.321 -8.700 1.00 0.00 C ATOM 1023 CD GLN A 74 8.020 -0.184 -9.620 1.00 0.00 C ATOM 1024 OE1 GLN A 74 9.172 0.238 -9.523 1.00 0.00 O ATOM 1025 NE2 GLN A 74 7.664 -1.093 -10.520 1.00 0.00 N ATOM 0 H GLN A 74 6.856 1.195 -5.620 1.00 0.00 H new ATOM 0 HA GLN A 74 9.084 0.673 -7.299 1.00 0.00 H new ATOM 0 HB2 GLN A 74 6.412 2.028 -7.516 1.00 0.00 H new ATOM 0 HB3 GLN A 74 7.594 2.353 -8.768 1.00 0.00 H new ATOM 0 HG2 GLN A 74 6.712 -0.436 -7.945 1.00 0.00 H new ATOM 0 HG3 GLN A 74 6.010 0.464 -9.275 1.00 0.00 H new ATOM 0 HE21 GLN A 74 6.697 -1.415 -10.565 1.00 0.00 H new ATOM 0 HE22 GLN A 74 8.357 -1.470 -11.166 1.00 0.00 H new ATOM 1034 N THR A 75 8.682 3.772 -6.238 1.00 0.00 N ATOM 1035 CA THR A 75 9.352 5.059 -6.098 1.00 0.00 C ATOM 1036 C THR A 75 10.628 4.927 -5.273 1.00 0.00 C ATOM 1037 O THR A 75 11.673 5.468 -5.636 1.00 0.00 O ATOM 1038 CB THR A 75 8.433 6.102 -5.436 1.00 0.00 C ATOM 1039 OG1 THR A 75 7.246 6.276 -6.219 1.00 0.00 O ATOM 1040 CG2 THR A 75 9.148 7.437 -5.287 1.00 0.00 C ATOM 0 H THR A 75 7.775 3.717 -5.775 1.00 0.00 H new ATOM 0 HA THR A 75 9.605 5.395 -7.104 1.00 0.00 H new ATOM 0 HB THR A 75 8.164 5.739 -4.444 1.00 0.00 H new ATOM 0 HG1 THR A 75 6.617 5.550 -6.026 1.00 0.00 H new ATOM 0 HG21 THR A 75 8.479 8.158 -4.817 1.00 0.00 H new ATOM 0 HG22 THR A 75 10.035 7.307 -4.667 1.00 0.00 H new ATOM 0 HG23 THR A 75 9.443 7.803 -6.270 1.00 0.00 H new ATOM 1048 N LEU A 76 10.536 4.204 -4.162 1.00 0.00 N ATOM 1049 CA LEU A 76 11.684 4.000 -3.285 1.00 0.00 C ATOM 1050 C LEU A 76 12.817 3.297 -4.027 1.00 0.00 C ATOM 1051 O LEU A 76 13.966 3.737 -3.985 1.00 0.00 O ATOM 1052 CB LEU A 76 11.275 3.180 -2.060 1.00 0.00 C ATOM 1053 CG LEU A 76 10.181 3.787 -1.181 1.00 0.00 C ATOM 1054 CD1 LEU A 76 9.769 2.811 -0.091 1.00 0.00 C ATOM 1055 CD2 LEU A 76 10.652 5.101 -0.574 1.00 0.00 C ATOM 0 H LEU A 76 9.679 3.749 -3.847 1.00 0.00 H new ATOM 0 HA LEU A 76 12.039 4.977 -2.958 1.00 0.00 H new ATOM 0 HB2 LEU A 76 10.939 2.200 -2.399 1.00 0.00 H new ATOM 0 HB3 LEU A 76 12.160 3.018 -1.444 1.00 0.00 H new ATOM 0 HG LEU A 76 9.311 3.990 -1.805 1.00 0.00 H new ATOM 0 HD11 LEU A 76 8.990 3.261 0.524 1.00 0.00 H new ATOM 0 HD12 LEU A 76 9.389 1.896 -0.546 1.00 0.00 H new ATOM 0 HD13 LEU A 76 10.632 2.575 0.532 1.00 0.00 H new ATOM 0 HD21 LEU A 76 9.861 5.519 0.048 1.00 0.00 H new ATOM 0 HD22 LEU A 76 11.538 4.923 0.036 1.00 0.00 H new ATOM 0 HD23 LEU A 76 10.895 5.803 -1.371 1.00 0.00 H new