USER MOD reduce.3.24.130724 H: found=0, std=0, add=290, rem=0, adj=23 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 -163:sc= -1.17 USER MOD Set 1.2: A 35 ASN : amide:sc= 0.488 K(o=-6.7,f=-8.1) USER MOD Set 1.3: A 36 CYS SG : rot 147:sc= -2.81! USER MOD Set 1.4: A 38 ASN :FLIP amide:sc= -3.42! C(o=-10!,f=-6.7!) USER MOD Set 1.5: A 69 CYS SG : rot -163:sc= -1.27! USER MOD Set 1.6: A 72 CYS SG : rot 76:sc= 1.52 USER MOD Set 2.1: A 18 THR OG1 : rot 90:sc= 0.217 USER MOD Set 2.2: A 39 SER OG : rot 180:sc= 0 USER MOD Set 3.1: A 16 ASN :FLIP amide:sc= 0.323 F(o=-1.3,f=0.69) USER MOD Set 3.2: A 23 THR OG1 : rot -66:sc= 0.369 USER MOD Set 4.1: A 17 CYS SG : rot -169:sc= -0.94 USER MOD Set 4.2: A 20 CYS SG : rot 180:sc= 0.023 USER MOD Set 4.3: A 41 CYS SG : rot -137:sc= 1.02 USER MOD Set 4.4: A 44 CYS SG : rot 86:sc= 0.416 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 98:sc= -0.156 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 45 CYS SG : rot -50:sc= -0.377 USER MOD Single : A 46 SER OG : rot 122:sc= 0.574 USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 LYS NZ :NH3+ -156:sc= -0.904 (180deg=-1.39) USER MOD Single : A 65 THR OG1 : rot -30:sc= 0.0874 USER MOD Single : A 71 SER OG : rot 180:sc= 0 USER MOD Single : A 73 ASN : amide:sc= -1.93 K(o=-1.9,f=-3.2!) USER MOD Single : A 74 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 75 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 194 N ASN A 16 -11.826 1.181 -1.354 1.00 0.00 N ATOM 195 CA ASN A 16 -11.098 0.304 -2.263 1.00 0.00 C ATOM 196 C ASN A 16 -9.605 0.618 -2.243 1.00 0.00 C ATOM 197 O ASN A 16 -9.201 1.747 -1.961 1.00 0.00 O ATOM 198 CB ASN A 16 -11.641 0.445 -3.687 1.00 0.00 C ATOM 199 CG ASN A 16 -13.128 0.741 -3.711 1.00 0.00 C ATOM 200 OD1 ASN A 16 -13.906 -0.080 -3.016 1.00 0.00 O flip ATOM 201 ND2 ASN A 16 -13.572 1.697 -4.348 1.00 0.00 N flip ATOM 0 HA ASN A 16 -11.240 -0.723 -1.927 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -11.106 1.244 -4.200 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -11.447 -0.474 -4.240 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -12.937 2.302 -4.868 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -14.575 1.883 -4.355 1.00 0.00 H new ATOM 208 N CYS A 17 -8.790 -0.387 -2.545 1.00 0.00 N ATOM 209 CA CYS A 17 -7.342 -0.220 -2.562 1.00 0.00 C ATOM 210 C CYS A 17 -6.948 1.029 -3.347 1.00 0.00 C ATOM 211 O CYS A 17 -7.633 1.425 -4.290 1.00 0.00 O ATOM 212 CB CYS A 17 -6.672 -1.452 -3.174 1.00 0.00 C ATOM 213 SG CYS A 17 -4.855 -1.347 -3.256 1.00 0.00 S ATOM 0 H CYS A 17 -9.108 -1.327 -2.782 1.00 0.00 H new ATOM 0 HA CYS A 17 -7.003 -0.104 -1.533 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -6.948 -2.330 -2.591 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -7.062 -1.602 -4.181 1.00 0.00 H new ATOM 0 HG CYS A 17 -4.396 -2.321 -3.984 1.00 0.00 H new ATOM 218 N THR A 18 -5.839 1.645 -2.950 1.00 0.00 N ATOM 219 CA THR A 18 -5.353 2.848 -3.614 1.00 0.00 C ATOM 220 C THR A 18 -4.304 2.510 -4.667 1.00 0.00 C ATOM 221 O THR A 18 -3.497 3.357 -5.048 1.00 0.00 O ATOM 222 CB THR A 18 -4.749 3.842 -2.604 1.00 0.00 C ATOM 223 OG1 THR A 18 -5.628 3.997 -1.484 1.00 0.00 O ATOM 224 CG2 THR A 18 -4.507 5.195 -3.256 1.00 0.00 C ATOM 0 H THR A 18 -5.260 1.330 -2.171 1.00 0.00 H new ATOM 0 HA THR A 18 -6.213 3.311 -4.098 1.00 0.00 H new ATOM 0 HB THR A 18 -3.793 3.444 -2.263 1.00 0.00 H new ATOM 0 HG1 THR A 18 -5.402 3.336 -0.797 1.00 0.00 H new ATOM 0 HG21 THR A 18 -4.080 5.881 -2.524 1.00 0.00 H new ATOM 0 HG22 THR A 18 -3.815 5.078 -4.090 1.00 0.00 H new ATOM 0 HG23 THR A 18 -5.452 5.597 -3.622 1.00 0.00 H new ATOM 232 N GLY A 19 -4.320 1.265 -5.134 1.00 0.00 N ATOM 233 CA GLY A 19 -3.365 0.837 -6.139 1.00 0.00 C ATOM 234 C GLY A 19 -4.026 0.123 -7.301 1.00 0.00 C ATOM 235 O GLY A 19 -3.892 0.538 -8.452 1.00 0.00 O ATOM 0 H GLY A 19 -4.978 0.545 -4.834 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -2.821 1.705 -6.512 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -2.631 0.175 -5.680 1.00 0.00 H new ATOM 239 N CYS A 20 -4.742 -0.956 -7.000 1.00 0.00 N ATOM 240 CA CYS A 20 -5.426 -1.732 -8.028 1.00 0.00 C ATOM 241 C CYS A 20 -6.926 -1.455 -8.010 1.00 0.00 C ATOM 242 O CYS A 20 -7.674 -1.979 -8.835 1.00 0.00 O ATOM 243 CB CYS A 20 -5.168 -3.226 -7.824 1.00 0.00 C ATOM 244 SG CYS A 20 -5.675 -3.851 -6.190 1.00 0.00 S ATOM 0 H CYS A 20 -4.863 -1.313 -6.052 1.00 0.00 H new ATOM 0 HA CYS A 20 -5.031 -1.432 -8.999 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -5.699 -3.784 -8.595 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -4.105 -3.423 -7.963 1.00 0.00 H new ATOM 0 HG CYS A 20 -5.419 -5.123 -6.113 1.00 0.00 H new ATOM 249 N SER A 21 -7.359 -0.629 -7.063 1.00 0.00 N ATOM 250 CA SER A 21 -8.770 -0.285 -6.935 1.00 0.00 C ATOM 251 C SER A 21 -9.616 -1.536 -6.720 1.00 0.00 C ATOM 252 O SER A 21 -10.707 -1.664 -7.277 1.00 0.00 O ATOM 253 CB SER A 21 -9.250 0.462 -8.181 1.00 0.00 C ATOM 254 OG SER A 21 -8.561 1.690 -8.336 1.00 0.00 O ATOM 0 H SER A 21 -6.753 -0.186 -6.373 1.00 0.00 H new ATOM 0 HA SER A 21 -8.884 0.363 -6.066 1.00 0.00 H new ATOM 0 HB2 SER A 21 -9.096 -0.159 -9.063 1.00 0.00 H new ATOM 0 HB3 SER A 21 -10.321 0.649 -8.107 1.00 0.00 H new ATOM 0 HG SER A 21 -8.885 2.147 -9.140 1.00 0.00 H new ATOM 260 N ALA A 22 -9.105 -2.457 -5.909 1.00 0.00 N ATOM 261 CA ALA A 22 -9.814 -3.697 -5.619 1.00 0.00 C ATOM 262 C ALA A 22 -10.450 -3.654 -4.233 1.00 0.00 C ATOM 263 O ALA A 22 -9.766 -3.801 -3.220 1.00 0.00 O ATOM 264 CB ALA A 22 -8.869 -4.884 -5.731 1.00 0.00 C ATOM 0 H ALA A 22 -8.203 -2.368 -5.441 1.00 0.00 H new ATOM 0 HA ALA A 22 -10.611 -3.811 -6.353 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -9.412 -5.803 -5.512 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -8.465 -4.933 -6.742 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -8.052 -4.767 -5.019 1.00 0.00 H new ATOM 270 N THR A 23 -11.763 -3.452 -4.196 1.00 0.00 N ATOM 271 CA THR A 23 -12.491 -3.388 -2.935 1.00 0.00 C ATOM 272 C THR A 23 -11.999 -4.452 -1.961 1.00 0.00 C ATOM 273 O THR A 23 -11.565 -5.529 -2.371 1.00 0.00 O ATOM 274 CB THR A 23 -14.006 -3.566 -3.151 1.00 0.00 C ATOM 275 OG1 THR A 23 -14.438 -2.777 -4.264 1.00 0.00 O ATOM 276 CG2 THR A 23 -14.781 -3.164 -1.905 1.00 0.00 C ATOM 0 H THR A 23 -12.344 -3.330 -5.025 1.00 0.00 H new ATOM 0 HA THR A 23 -12.306 -2.400 -2.513 1.00 0.00 H new ATOM 0 HB THR A 23 -14.201 -4.619 -3.356 1.00 0.00 H new ATOM 0 HG1 THR A 23 -14.341 -1.826 -4.048 1.00 0.00 H new ATOM 0 HG21 THR A 23 -15.848 -3.298 -2.081 1.00 0.00 H new ATOM 0 HG22 THR A 23 -14.471 -3.787 -1.066 1.00 0.00 H new ATOM 0 HG23 THR A 23 -14.580 -2.118 -1.673 1.00 0.00 H new ATOM 394 N ARG A 30 -7.923 -4.641 4.807 1.00 0.00 N ATOM 395 CA ARG A 30 -7.425 -3.317 4.453 1.00 0.00 C ATOM 396 C ARG A 30 -6.088 -3.039 5.135 1.00 0.00 C ATOM 397 O ARG A 30 -6.045 -2.642 6.300 1.00 0.00 O ATOM 398 CB ARG A 30 -8.442 -2.244 4.846 1.00 0.00 C ATOM 399 CG ARG A 30 -8.407 -1.016 3.952 1.00 0.00 C ATOM 400 CD ARG A 30 -9.778 -0.368 3.840 1.00 0.00 C ATOM 401 NE ARG A 30 -10.044 0.544 4.950 1.00 0.00 N ATOM 402 CZ ARG A 30 -11.266 0.870 5.357 1.00 0.00 C ATOM 403 NH1 ARG A 30 -12.329 0.360 4.749 1.00 0.00 N ATOM 404 NH2 ARG A 30 -11.427 1.706 6.374 1.00 0.00 N ATOM 0 HA ARG A 30 -7.276 -3.289 3.374 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -9.442 -2.676 4.817 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -8.256 -1.939 5.876 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -7.694 -0.295 4.351 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -8.054 -1.297 2.960 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -9.846 0.177 2.899 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -10.544 -1.143 3.815 1.00 0.00 H new ATOM 0 HE ARG A 30 -9.248 0.953 5.439 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -12.209 -0.284 3.967 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -13.266 0.612 5.063 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -10.612 2.099 6.845 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -12.366 1.955 6.685 1.00 0.00 H new ATOM 418 N ARG A 31 -5.000 -3.251 4.402 1.00 0.00 N ATOM 419 CA ARG A 31 -3.663 -3.025 4.936 1.00 0.00 C ATOM 420 C ARG A 31 -3.260 -1.560 4.792 1.00 0.00 C ATOM 421 O ARG A 31 -3.729 -0.863 3.892 1.00 0.00 O ATOM 422 CB ARG A 31 -2.647 -3.917 4.220 1.00 0.00 C ATOM 423 CG ARG A 31 -2.466 -5.279 4.872 1.00 0.00 C ATOM 424 CD ARG A 31 -1.976 -6.314 3.872 1.00 0.00 C ATOM 425 NE ARG A 31 -1.370 -7.468 4.532 1.00 0.00 N ATOM 426 CZ ARG A 31 -2.061 -8.360 5.233 1.00 0.00 C ATOM 427 NH1 ARG A 31 -3.374 -8.231 5.365 1.00 0.00 N ATOM 428 NH2 ARG A 31 -1.439 -9.383 5.804 1.00 0.00 N ATOM 0 H ARG A 31 -5.019 -3.579 3.436 1.00 0.00 H new ATOM 0 HA ARG A 31 -3.675 -3.278 5.996 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -2.964 -4.057 3.187 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -1.684 -3.406 4.191 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -1.754 -5.199 5.693 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -3.413 -5.606 5.302 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -2.811 -6.646 3.255 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -1.248 -5.855 3.203 1.00 0.00 H new ATOM 0 HE ARG A 31 -0.361 -7.596 4.450 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -3.856 -7.445 4.928 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -3.902 -8.917 5.904 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -0.429 -9.485 5.705 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -1.971 -10.067 6.342 1.00 0.00 H new ATOM 442 N SER A 32 -2.388 -1.101 5.684 1.00 0.00 N ATOM 443 CA SER A 32 -1.926 0.282 5.659 1.00 0.00 C ATOM 444 C SER A 32 -0.442 0.352 5.308 1.00 0.00 C ATOM 445 O SER A 32 0.395 -0.254 5.977 1.00 0.00 O ATOM 446 CB SER A 32 -2.173 0.949 7.012 1.00 0.00 C ATOM 447 OG SER A 32 -3.534 1.317 7.158 1.00 0.00 O ATOM 0 H SER A 32 -1.987 -1.666 6.433 1.00 0.00 H new ATOM 0 HA SER A 32 -2.489 0.814 4.892 1.00 0.00 H new ATOM 0 HB2 SER A 32 -1.889 0.268 7.814 1.00 0.00 H new ATOM 0 HB3 SER A 32 -1.542 1.833 7.106 1.00 0.00 H new ATOM 0 HG SER A 32 -3.667 1.740 8.032 1.00 0.00 H new ATOM 453 N CYS A 33 -0.125 1.096 4.254 1.00 0.00 N ATOM 454 CA CYS A 33 1.256 1.246 3.812 1.00 0.00 C ATOM 455 C CYS A 33 2.151 1.694 4.965 1.00 0.00 C ATOM 456 O CYS A 33 1.665 2.140 6.004 1.00 0.00 O ATOM 457 CB CYS A 33 1.340 2.256 2.665 1.00 0.00 C ATOM 458 SG CYS A 33 2.961 2.307 1.836 1.00 0.00 S ATOM 0 H CYS A 33 -0.806 1.605 3.690 1.00 0.00 H new ATOM 0 HA CYS A 33 1.605 0.276 3.459 1.00 0.00 H new ATOM 0 HB2 CYS A 33 0.574 2.016 1.927 1.00 0.00 H new ATOM 0 HB3 CYS A 33 1.110 3.249 3.052 1.00 0.00 H new ATOM 0 HG CYS A 33 3.058 3.400 1.139 1.00 0.00 H new ATOM 463 N SER A 34 3.460 1.573 4.772 1.00 0.00 N ATOM 464 CA SER A 34 4.423 1.962 5.796 1.00 0.00 C ATOM 465 C SER A 34 5.016 3.334 5.491 1.00 0.00 C ATOM 466 O SER A 34 5.326 4.104 6.399 1.00 0.00 O ATOM 467 CB SER A 34 5.540 0.922 5.897 1.00 0.00 C ATOM 468 OG SER A 34 5.170 -0.142 6.756 1.00 0.00 O ATOM 0 H SER A 34 3.879 1.209 3.916 1.00 0.00 H new ATOM 0 HA SER A 34 3.899 2.016 6.750 1.00 0.00 H new ATOM 0 HB2 SER A 34 5.767 0.531 4.905 1.00 0.00 H new ATOM 0 HB3 SER A 34 6.449 1.395 6.269 1.00 0.00 H new ATOM 0 HG SER A 34 4.837 -0.893 6.222 1.00 0.00 H new ATOM 474 N ASN A 35 5.170 3.633 4.205 1.00 0.00 N ATOM 475 CA ASN A 35 5.727 4.912 3.779 1.00 0.00 C ATOM 476 C ASN A 35 4.642 5.983 3.717 1.00 0.00 C ATOM 477 O ASN A 35 4.564 6.855 4.583 1.00 0.00 O ATOM 478 CB ASN A 35 6.398 4.769 2.411 1.00 0.00 C ATOM 479 CG ASN A 35 6.926 6.090 1.886 1.00 0.00 C ATOM 480 OD1 ASN A 35 7.636 6.811 2.588 1.00 0.00 O ATOM 481 ND2 ASN A 35 6.580 6.414 0.646 1.00 0.00 N ATOM 0 H ASN A 35 4.917 3.007 3.440 1.00 0.00 H new ATOM 0 HA ASN A 35 6.474 5.218 4.512 1.00 0.00 H new ATOM 0 HB2 ASN A 35 7.219 4.056 2.485 1.00 0.00 H new ATOM 0 HB3 ASN A 35 5.682 4.358 1.699 1.00 0.00 H new ATOM 0 HD21 ASN A 35 6.904 7.291 0.239 1.00 0.00 H new ATOM 0 HD22 ASN A 35 5.990 5.786 0.101 1.00 0.00 H new ATOM 488 N CYS A 36 3.806 5.912 2.686 1.00 0.00 N ATOM 489 CA CYS A 36 2.725 6.874 2.509 1.00 0.00 C ATOM 490 C CYS A 36 1.680 6.726 3.611 1.00 0.00 C ATOM 491 O CYS A 36 1.055 7.702 4.024 1.00 0.00 O ATOM 492 CB CYS A 36 2.069 6.689 1.140 1.00 0.00 C ATOM 493 SG CYS A 36 1.043 5.190 1.003 1.00 0.00 S ATOM 0 H CYS A 36 3.857 5.197 1.960 1.00 0.00 H new ATOM 0 HA CYS A 36 3.150 7.876 2.568 1.00 0.00 H new ATOM 0 HB2 CYS A 36 1.451 7.560 0.925 1.00 0.00 H new ATOM 0 HB3 CYS A 36 2.847 6.654 0.378 1.00 0.00 H new ATOM 0 HG CYS A 36 0.046 5.418 0.200 1.00 0.00 H new ATOM 498 N GLY A 37 1.495 5.497 4.083 1.00 0.00 N ATOM 499 CA GLY A 37 0.525 5.243 5.132 1.00 0.00 C ATOM 500 C GLY A 37 -0.902 5.275 4.622 1.00 0.00 C ATOM 501 O GLY A 37 -1.804 5.752 5.309 1.00 0.00 O ATOM 0 H GLY A 37 2.000 4.673 3.758 1.00 0.00 H new ATOM 0 HA2 GLY A 37 0.726 4.270 5.580 1.00 0.00 H new ATOM 0 HA3 GLY A 37 0.643 5.987 5.920 1.00 0.00 H new ATOM 505 N ASN A 38 -1.108 4.765 3.411 1.00 0.00 N ATOM 506 CA ASN A 38 -2.436 4.740 2.808 1.00 0.00 C ATOM 507 C ASN A 38 -3.016 3.329 2.832 1.00 0.00 C ATOM 508 O ASN A 38 -2.347 2.377 3.233 1.00 0.00 O ATOM 509 CB ASN A 38 -2.375 5.254 1.369 1.00 0.00 C ATOM 510 CG ASN A 38 -1.634 6.573 1.257 1.00 0.00 C ATOM 511 OD1 ASN A 38 -1.089 6.847 0.077 1.00 0.00 O flip ATOM 512 ND2 ASN A 38 -1.553 7.336 2.220 1.00 0.00 N flip ATOM 0 H ASN A 38 -0.373 4.364 2.829 1.00 0.00 H new ATOM 0 HA ASN A 38 -3.086 5.392 3.392 1.00 0.00 H new ATOM 0 HB2 ASN A 38 -1.884 4.510 0.741 1.00 0.00 H new ATOM 0 HB3 ASN A 38 -3.388 5.376 0.986 1.00 0.00 H new ATOM 0 HD21 ASN A 38 -1.987 7.084 3.108 1.00 0.00 H new ATOM 0 HD22 ASN A 38 -1.052 8.220 2.130 1.00 0.00 H new ATOM 519 N SER A 39 -4.266 3.202 2.398 1.00 0.00 N ATOM 520 CA SER A 39 -4.939 1.909 2.372 1.00 0.00 C ATOM 521 C SER A 39 -4.537 1.112 1.134 1.00 0.00 C ATOM 522 O SER A 39 -4.342 1.674 0.056 1.00 0.00 O ATOM 523 CB SER A 39 -6.457 2.099 2.399 1.00 0.00 C ATOM 524 OG SER A 39 -6.885 2.933 1.337 1.00 0.00 O ATOM 0 H SER A 39 -4.833 3.979 2.060 1.00 0.00 H new ATOM 0 HA SER A 39 -4.634 1.351 3.257 1.00 0.00 H new ATOM 0 HB2 SER A 39 -6.949 1.129 2.325 1.00 0.00 H new ATOM 0 HB3 SER A 39 -6.755 2.536 3.352 1.00 0.00 H new ATOM 0 HG SER A 39 -7.859 3.038 1.375 1.00 0.00 H new ATOM 530 N PHE A 40 -4.414 -0.201 1.298 1.00 0.00 N ATOM 531 CA PHE A 40 -4.034 -1.076 0.195 1.00 0.00 C ATOM 532 C PHE A 40 -4.439 -2.519 0.482 1.00 0.00 C ATOM 533 O PHE A 40 -4.731 -2.880 1.623 1.00 0.00 O ATOM 534 CB PHE A 40 -2.526 -0.998 -0.050 1.00 0.00 C ATOM 535 CG PHE A 40 -2.065 0.352 -0.520 1.00 0.00 C ATOM 536 CD1 PHE A 40 -2.294 0.762 -1.824 1.00 0.00 C ATOM 537 CD2 PHE A 40 -1.402 1.212 0.341 1.00 0.00 C ATOM 538 CE1 PHE A 40 -1.871 2.004 -2.260 1.00 0.00 C ATOM 539 CE2 PHE A 40 -0.977 2.455 -0.089 1.00 0.00 C ATOM 540 CZ PHE A 40 -1.211 2.851 -1.391 1.00 0.00 C ATOM 0 H PHE A 40 -4.572 -0.682 2.183 1.00 0.00 H new ATOM 0 HA PHE A 40 -4.558 -0.740 -0.700 1.00 0.00 H new ATOM 0 HB2 PHE A 40 -2.002 -1.251 0.872 1.00 0.00 H new ATOM 0 HB3 PHE A 40 -2.247 -1.747 -0.791 1.00 0.00 H new ATOM 0 HD1 PHE A 40 -2.809 0.103 -2.508 1.00 0.00 H new ATOM 0 HD2 PHE A 40 -1.215 0.907 1.360 1.00 0.00 H new ATOM 0 HE1 PHE A 40 -2.056 2.312 -3.279 1.00 0.00 H new ATOM 0 HE2 PHE A 40 -0.462 3.116 0.593 1.00 0.00 H new ATOM 0 HZ PHE A 40 -0.879 3.821 -1.729 1.00 0.00 H new ATOM 550 N CYS A 41 -4.456 -3.341 -0.562 1.00 0.00 N ATOM 551 CA CYS A 41 -4.826 -4.745 -0.425 1.00 0.00 C ATOM 552 C CYS A 41 -3.656 -5.566 0.108 1.00 0.00 C ATOM 553 O CYS A 41 -2.604 -5.022 0.445 1.00 0.00 O ATOM 554 CB CYS A 41 -5.286 -5.307 -1.772 1.00 0.00 C ATOM 555 SG CYS A 41 -4.032 -5.201 -3.089 1.00 0.00 S ATOM 0 H CYS A 41 -4.218 -3.059 -1.513 1.00 0.00 H new ATOM 0 HA CYS A 41 -5.648 -4.810 0.288 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -5.571 -6.351 -1.640 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -6.179 -4.770 -2.092 1.00 0.00 H new ATOM 0 HG CYS A 41 -4.592 -4.797 -4.190 1.00 0.00 H new ATOM 560 N SER A 42 -3.847 -6.880 0.182 1.00 0.00 N ATOM 561 CA SER A 42 -2.809 -7.777 0.677 1.00 0.00 C ATOM 562 C SER A 42 -1.832 -8.144 -0.436 1.00 0.00 C ATOM 563 O SER A 42 -0.891 -8.909 -0.223 1.00 0.00 O ATOM 564 CB SER A 42 -3.437 -9.044 1.260 1.00 0.00 C ATOM 565 OG SER A 42 -4.426 -8.727 2.224 1.00 0.00 O ATOM 0 H SER A 42 -4.711 -7.347 -0.095 1.00 0.00 H new ATOM 0 HA SER A 42 -2.259 -7.259 1.462 1.00 0.00 H new ATOM 0 HB2 SER A 42 -3.882 -9.635 0.459 1.00 0.00 H new ATOM 0 HB3 SER A 42 -2.663 -9.660 1.718 1.00 0.00 H new ATOM 0 HG SER A 42 -4.813 -9.554 2.580 1.00 0.00 H new ATOM 571 N ARG A 43 -2.064 -7.594 -1.623 1.00 0.00 N ATOM 572 CA ARG A 43 -1.206 -7.865 -2.771 1.00 0.00 C ATOM 573 C ARG A 43 -0.388 -6.631 -3.141 1.00 0.00 C ATOM 574 O ARG A 43 0.644 -6.733 -3.805 1.00 0.00 O ATOM 575 CB ARG A 43 -2.046 -8.311 -3.969 1.00 0.00 C ATOM 576 CG ARG A 43 -2.391 -9.791 -3.953 1.00 0.00 C ATOM 577 CD ARG A 43 -3.715 -10.047 -3.250 1.00 0.00 C ATOM 578 NE ARG A 43 -4.855 -9.630 -4.062 1.00 0.00 N ATOM 579 CZ ARG A 43 -6.051 -10.205 -4.000 1.00 0.00 C ATOM 580 NH1 ARG A 43 -6.262 -11.216 -3.168 1.00 0.00 N ATOM 581 NH2 ARG A 43 -7.039 -9.769 -4.771 1.00 0.00 N ATOM 0 H ARG A 43 -2.838 -6.958 -1.815 1.00 0.00 H new ATOM 0 HA ARG A 43 -0.520 -8.667 -2.499 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -2.969 -7.732 -3.991 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -1.504 -8.083 -4.887 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -2.443 -10.165 -4.976 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -1.598 -10.345 -3.451 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -3.803 -11.109 -3.019 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -3.731 -9.512 -2.301 1.00 0.00 H new ATOM 0 HE ARG A 43 -4.726 -8.855 -4.712 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -5.505 -11.554 -2.574 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -7.181 -11.656 -3.122 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -6.881 -8.992 -5.412 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -7.957 -10.211 -4.723 1.00 0.00 H new ATOM 595 N CYS A 44 -0.856 -5.465 -2.707 1.00 0.00 N ATOM 596 CA CYS A 44 -0.170 -4.211 -2.992 1.00 0.00 C ATOM 597 C CYS A 44 0.737 -3.810 -1.832 1.00 0.00 C ATOM 598 O CYS A 44 1.833 -3.289 -2.040 1.00 0.00 O ATOM 599 CB CYS A 44 -1.186 -3.100 -3.267 1.00 0.00 C ATOM 600 SG CYS A 44 -1.953 -3.185 -4.917 1.00 0.00 S ATOM 0 H CYS A 44 -1.708 -5.363 -2.156 1.00 0.00 H new ATOM 0 HA CYS A 44 0.447 -4.358 -3.878 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -1.970 -3.144 -2.511 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -0.691 -2.135 -3.157 1.00 0.00 H new ATOM 0 HG CYS A 44 -2.974 -3.988 -4.880 1.00 0.00 H new ATOM 605 N CYS A 45 0.272 -4.058 -0.613 1.00 0.00 N ATOM 606 CA CYS A 45 1.041 -3.723 0.581 1.00 0.00 C ATOM 607 C CYS A 45 1.883 -4.911 1.036 1.00 0.00 C ATOM 608 O CYS A 45 1.936 -5.227 2.225 1.00 0.00 O ATOM 609 CB CYS A 45 0.105 -3.283 1.708 1.00 0.00 C ATOM 610 SG CYS A 45 0.958 -2.620 3.158 1.00 0.00 S ATOM 0 H CYS A 45 -0.633 -4.489 -0.425 1.00 0.00 H new ATOM 0 HA CYS A 45 1.711 -2.900 0.333 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -0.578 -2.526 1.324 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -0.503 -4.134 2.015 1.00 0.00 H new ATOM 0 HG CYS A 45 1.896 -3.443 3.523 1.00 0.00 H new ATOM 616 N SER A 46 2.538 -5.565 0.083 1.00 0.00 N ATOM 617 CA SER A 46 3.373 -6.721 0.385 1.00 0.00 C ATOM 618 C SER A 46 4.775 -6.544 -0.191 1.00 0.00 C ATOM 619 O SER A 46 5.417 -7.512 -0.601 1.00 0.00 O ATOM 620 CB SER A 46 2.738 -7.996 -0.173 1.00 0.00 C ATOM 621 OG SER A 46 1.881 -8.599 0.782 1.00 0.00 O ATOM 0 H SER A 46 2.507 -5.314 -0.905 1.00 0.00 H new ATOM 0 HA SER A 46 3.452 -6.807 1.469 1.00 0.00 H new ATOM 0 HB2 SER A 46 2.174 -7.760 -1.075 1.00 0.00 H new ATOM 0 HB3 SER A 46 3.519 -8.699 -0.461 1.00 0.00 H new ATOM 0 HG SER A 46 0.979 -8.679 0.408 1.00 0.00 H new ATOM 627 N PHE A 47 5.244 -5.301 -0.218 1.00 0.00 N ATOM 628 CA PHE A 47 6.569 -4.996 -0.744 1.00 0.00 C ATOM 629 C PHE A 47 7.541 -4.667 0.386 1.00 0.00 C ATOM 630 O PHE A 47 7.456 -3.606 1.005 1.00 0.00 O ATOM 631 CB PHE A 47 6.494 -3.823 -1.724 1.00 0.00 C ATOM 632 CG PHE A 47 5.894 -4.189 -3.052 1.00 0.00 C ATOM 633 CD1 PHE A 47 6.652 -4.833 -4.016 1.00 0.00 C ATOM 634 CD2 PHE A 47 4.571 -3.889 -3.335 1.00 0.00 C ATOM 635 CE1 PHE A 47 6.102 -5.170 -5.238 1.00 0.00 C ATOM 636 CE2 PHE A 47 4.016 -4.223 -4.556 1.00 0.00 C ATOM 637 CZ PHE A 47 4.782 -4.866 -5.508 1.00 0.00 C ATOM 0 H PHE A 47 4.726 -4.489 0.118 1.00 0.00 H new ATOM 0 HA PHE A 47 6.935 -5.878 -1.270 1.00 0.00 H new ATOM 0 HB2 PHE A 47 5.905 -3.023 -1.276 1.00 0.00 H new ATOM 0 HB3 PHE A 47 7.498 -3.429 -1.884 1.00 0.00 H new ATOM 0 HD1 PHE A 47 7.684 -5.074 -3.810 1.00 0.00 H new ATOM 0 HD2 PHE A 47 3.967 -3.388 -2.593 1.00 0.00 H new ATOM 0 HE1 PHE A 47 6.704 -5.671 -5.982 1.00 0.00 H new ATOM 0 HE2 PHE A 47 2.984 -3.981 -4.765 1.00 0.00 H new ATOM 0 HZ PHE A 47 4.350 -5.131 -6.462 1.00 0.00 H new ATOM 647 N LYS A 48 8.464 -5.586 0.649 1.00 0.00 N ATOM 648 CA LYS A 48 9.453 -5.396 1.704 1.00 0.00 C ATOM 649 C LYS A 48 10.523 -4.397 1.273 1.00 0.00 C ATOM 650 O LYS A 48 11.237 -4.620 0.296 1.00 0.00 O ATOM 651 CB LYS A 48 10.105 -6.732 2.067 1.00 0.00 C ATOM 652 CG LYS A 48 9.206 -7.645 2.883 1.00 0.00 C ATOM 653 CD LYS A 48 9.961 -8.863 3.389 1.00 0.00 C ATOM 654 CE LYS A 48 10.717 -8.557 4.673 1.00 0.00 C ATOM 655 NZ LYS A 48 11.734 -9.600 4.980 1.00 0.00 N ATOM 0 H LYS A 48 8.548 -6.470 0.146 1.00 0.00 H new ATOM 0 HA LYS A 48 8.941 -4.998 2.580 1.00 0.00 H new ATOM 0 HB2 LYS A 48 10.395 -7.246 1.151 1.00 0.00 H new ATOM 0 HB3 LYS A 48 11.019 -6.540 2.628 1.00 0.00 H new ATOM 0 HG2 LYS A 48 8.796 -7.093 3.729 1.00 0.00 H new ATOM 0 HG3 LYS A 48 8.362 -7.966 2.273 1.00 0.00 H new ATOM 0 HD2 LYS A 48 9.261 -9.680 3.564 1.00 0.00 H new ATOM 0 HD3 LYS A 48 10.661 -9.202 2.625 1.00 0.00 H new ATOM 0 HE2 LYS A 48 11.207 -7.587 4.584 1.00 0.00 H new ATOM 0 HE3 LYS A 48 10.012 -8.483 5.501 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 12.227 -9.355 5.862 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 11.264 -10.521 5.091 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 12.422 -9.654 4.202 1.00 0.00 H new ATOM 669 N VAL A 49 10.628 -3.296 2.009 1.00 0.00 N ATOM 670 CA VAL A 49 11.613 -2.264 1.705 1.00 0.00 C ATOM 671 C VAL A 49 12.271 -1.740 2.976 1.00 0.00 C ATOM 672 O VAL A 49 11.652 -1.658 4.037 1.00 0.00 O ATOM 673 CB VAL A 49 10.974 -1.085 0.947 1.00 0.00 C ATOM 674 CG1 VAL A 49 10.439 -1.543 -0.401 1.00 0.00 C ATOM 675 CG2 VAL A 49 9.870 -0.452 1.781 1.00 0.00 C ATOM 0 H VAL A 49 10.043 -3.095 2.820 1.00 0.00 H new ATOM 0 HA VAL A 49 12.370 -2.726 1.072 1.00 0.00 H new ATOM 0 HB VAL A 49 11.741 -0.332 0.769 1.00 0.00 H new ATOM 0 HG11 VAL A 49 9.991 -0.696 -0.922 1.00 0.00 H new ATOM 0 HG12 VAL A 49 11.256 -1.946 -0.999 1.00 0.00 H new ATOM 0 HG13 VAL A 49 9.685 -2.316 -0.250 1.00 0.00 H new ATOM 0 HG21 VAL A 49 9.429 0.379 1.231 1.00 0.00 H new ATOM 0 HG22 VAL A 49 9.101 -1.196 1.992 1.00 0.00 H new ATOM 0 HG23 VAL A 49 10.287 -0.085 2.719 1.00 0.00 H new ATOM 685 N PRO A 50 13.558 -1.376 2.870 1.00 0.00 N ATOM 686 CA PRO A 50 14.329 -0.853 4.001 1.00 0.00 C ATOM 687 C PRO A 50 13.868 0.539 4.422 1.00 0.00 C ATOM 688 O PRO A 50 13.782 1.451 3.600 1.00 0.00 O ATOM 689 CB PRO A 50 15.760 -0.802 3.462 1.00 0.00 C ATOM 690 CG PRO A 50 15.605 -0.681 1.985 1.00 0.00 C ATOM 691 CD PRO A 50 14.359 -1.447 1.636 1.00 0.00 C ATOM 0 HA PRO A 50 14.217 -1.471 4.892 1.00 0.00 H new ATOM 0 HB2 PRO A 50 16.308 0.046 3.873 1.00 0.00 H new ATOM 0 HB3 PRO A 50 16.316 -1.701 3.729 1.00 0.00 H new ATOM 0 HG2 PRO A 50 15.518 0.364 1.686 1.00 0.00 H new ATOM 0 HG3 PRO A 50 16.472 -1.090 1.467 1.00 0.00 H new ATOM 0 HD2 PRO A 50 13.836 -1.000 0.791 1.00 0.00 H new ATOM 0 HD3 PRO A 50 14.584 -2.478 1.362 1.00 0.00 H new ATOM 699 N LYS A 51 13.574 0.696 5.708 1.00 0.00 N ATOM 700 CA LYS A 51 13.124 1.976 6.240 1.00 0.00 C ATOM 701 C LYS A 51 14.308 2.898 6.516 1.00 0.00 C ATOM 702 O LYS A 51 14.180 4.121 6.467 1.00 0.00 O ATOM 703 CB LYS A 51 12.319 1.764 7.524 1.00 0.00 C ATOM 704 CG LYS A 51 13.021 0.883 8.543 1.00 0.00 C ATOM 705 CD LYS A 51 12.521 1.154 9.953 1.00 0.00 C ATOM 706 CE LYS A 51 11.068 0.737 10.118 1.00 0.00 C ATOM 707 NZ LYS A 51 10.130 1.825 9.724 1.00 0.00 N ATOM 0 H LYS A 51 13.640 -0.049 6.402 1.00 0.00 H new ATOM 0 HA LYS A 51 12.486 2.447 5.492 1.00 0.00 H new ATOM 0 HB2 LYS A 51 12.111 2.733 7.977 1.00 0.00 H new ATOM 0 HB3 LYS A 51 11.358 1.317 7.271 1.00 0.00 H new ATOM 0 HG2 LYS A 51 12.857 -0.165 8.293 1.00 0.00 H new ATOM 0 HG3 LYS A 51 14.096 1.058 8.497 1.00 0.00 H new ATOM 0 HD2 LYS A 51 13.139 0.614 10.670 1.00 0.00 H new ATOM 0 HD3 LYS A 51 12.624 2.215 10.179 1.00 0.00 H new ATOM 0 HE2 LYS A 51 10.873 -0.148 9.512 1.00 0.00 H new ATOM 0 HE3 LYS A 51 10.886 0.459 11.156 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 9.219 1.689 10.206 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 10.532 2.745 9.996 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 9.984 1.801 8.695 1.00 0.00 H new ATOM 896 N THR A 65 13.001 -3.894 7.928 1.00 0.00 N ATOM 897 CA THR A 65 12.240 -3.984 6.688 1.00 0.00 C ATOM 898 C THR A 65 10.758 -3.726 6.932 1.00 0.00 C ATOM 899 O THR A 65 10.182 -4.221 7.901 1.00 0.00 O ATOM 900 CB THR A 65 12.406 -5.365 6.026 1.00 0.00 C ATOM 901 OG1 THR A 65 12.030 -6.397 6.944 1.00 0.00 O ATOM 902 CG2 THR A 65 13.844 -5.580 5.576 1.00 0.00 C ATOM 0 HA THR A 65 12.634 -3.218 6.020 1.00 0.00 H new ATOM 0 HB THR A 65 11.758 -5.404 5.151 1.00 0.00 H new ATOM 0 HG1 THR A 65 12.213 -6.102 7.861 1.00 0.00 H new ATOM 0 HG21 THR A 65 13.937 -6.562 5.112 1.00 0.00 H new ATOM 0 HG22 THR A 65 14.119 -4.810 4.855 1.00 0.00 H new ATOM 0 HG23 THR A 65 14.508 -5.522 6.439 1.00 0.00 H new ATOM 910 N VAL A 66 10.143 -2.948 6.047 1.00 0.00 N ATOM 911 CA VAL A 66 8.726 -2.625 6.166 1.00 0.00 C ATOM 912 C VAL A 66 7.977 -2.958 4.880 1.00 0.00 C ATOM 913 O VAL A 66 8.587 -3.251 3.852 1.00 0.00 O ATOM 914 CB VAL A 66 8.516 -1.136 6.499 1.00 0.00 C ATOM 915 CG1 VAL A 66 9.178 -0.786 7.822 1.00 0.00 C ATOM 916 CG2 VAL A 66 9.051 -0.259 5.377 1.00 0.00 C ATOM 0 H VAL A 66 10.604 -2.529 5.239 1.00 0.00 H new ATOM 0 HA VAL A 66 8.330 -3.231 6.981 1.00 0.00 H new ATOM 0 HB VAL A 66 7.446 -0.951 6.596 1.00 0.00 H new ATOM 0 HG11 VAL A 66 9.019 0.270 8.040 1.00 0.00 H new ATOM 0 HG12 VAL A 66 8.743 -1.391 8.618 1.00 0.00 H new ATOM 0 HG13 VAL A 66 10.248 -0.986 7.758 1.00 0.00 H new ATOM 0 HG21 VAL A 66 8.894 0.790 5.629 1.00 0.00 H new ATOM 0 HG22 VAL A 66 10.117 -0.446 5.246 1.00 0.00 H new ATOM 0 HG23 VAL A 66 8.526 -0.492 4.451 1.00 0.00 H new ATOM 926 N PHE A 67 6.651 -2.911 4.946 1.00 0.00 N ATOM 927 CA PHE A 67 5.817 -3.208 3.787 1.00 0.00 C ATOM 928 C PHE A 67 5.175 -1.937 3.239 1.00 0.00 C ATOM 929 O PHE A 67 4.526 -1.191 3.971 1.00 0.00 O ATOM 930 CB PHE A 67 4.732 -4.222 4.159 1.00 0.00 C ATOM 931 CG PHE A 67 5.275 -5.574 4.524 1.00 0.00 C ATOM 932 CD1 PHE A 67 5.652 -5.855 5.827 1.00 0.00 C ATOM 933 CD2 PHE A 67 5.409 -6.563 3.563 1.00 0.00 C ATOM 934 CE1 PHE A 67 6.151 -7.099 6.166 1.00 0.00 C ATOM 935 CE2 PHE A 67 5.907 -7.809 3.896 1.00 0.00 C ATOM 936 CZ PHE A 67 6.280 -8.076 5.199 1.00 0.00 C ATOM 0 H PHE A 67 6.131 -2.670 5.790 1.00 0.00 H new ATOM 0 HA PHE A 67 6.454 -3.635 3.012 1.00 0.00 H new ATOM 0 HB2 PHE A 67 4.154 -3.833 4.997 1.00 0.00 H new ATOM 0 HB3 PHE A 67 4.044 -4.330 3.321 1.00 0.00 H new ATOM 0 HD1 PHE A 67 5.555 -5.094 6.587 1.00 0.00 H new ATOM 0 HD2 PHE A 67 5.121 -6.358 2.542 1.00 0.00 H new ATOM 0 HE1 PHE A 67 6.440 -7.306 7.186 1.00 0.00 H new ATOM 0 HE2 PHE A 67 6.004 -8.573 3.138 1.00 0.00 H new ATOM 0 HZ PHE A 67 6.672 -9.048 5.461 1.00 0.00 H new ATOM 946 N VAL A 68 5.362 -1.698 1.945 1.00 0.00 N ATOM 947 CA VAL A 68 4.801 -0.518 1.297 1.00 0.00 C ATOM 948 C VAL A 68 3.884 -0.909 0.143 1.00 0.00 C ATOM 949 O VAL A 68 3.701 -2.092 -0.146 1.00 0.00 O ATOM 950 CB VAL A 68 5.909 0.410 0.765 1.00 0.00 C ATOM 951 CG1 VAL A 68 6.874 0.783 1.880 1.00 0.00 C ATOM 952 CG2 VAL A 68 6.647 -0.249 -0.391 1.00 0.00 C ATOM 0 H VAL A 68 5.897 -2.305 1.325 1.00 0.00 H new ATOM 0 HA VAL A 68 4.223 0.014 2.053 1.00 0.00 H new ATOM 0 HB VAL A 68 5.446 1.325 0.396 1.00 0.00 H new ATOM 0 HG11 VAL A 68 7.650 1.439 1.485 1.00 0.00 H new ATOM 0 HG12 VAL A 68 6.332 1.298 2.673 1.00 0.00 H new ATOM 0 HG13 VAL A 68 7.333 -0.121 2.282 1.00 0.00 H new ATOM 0 HG21 VAL A 68 7.426 0.421 -0.754 1.00 0.00 H new ATOM 0 HG22 VAL A 68 7.099 -1.180 -0.050 1.00 0.00 H new ATOM 0 HG23 VAL A 68 5.945 -0.460 -1.198 1.00 0.00 H new ATOM 962 N CYS A 69 3.308 0.093 -0.513 1.00 0.00 N ATOM 963 CA CYS A 69 2.409 -0.144 -1.636 1.00 0.00 C ATOM 964 C CYS A 69 3.146 0.005 -2.963 1.00 0.00 C ATOM 965 O CYS A 69 4.006 0.872 -3.114 1.00 0.00 O ATOM 966 CB CYS A 69 1.228 0.827 -1.583 1.00 0.00 C ATOM 967 SG CYS A 69 1.670 2.556 -1.948 1.00 0.00 S ATOM 0 H CYS A 69 3.448 1.077 -0.286 1.00 0.00 H new ATOM 0 HA CYS A 69 2.035 -1.165 -1.562 1.00 0.00 H new ATOM 0 HB2 CYS A 69 0.470 0.499 -2.294 1.00 0.00 H new ATOM 0 HB3 CYS A 69 0.777 0.780 -0.592 1.00 0.00 H new ATOM 0 HG CYS A 69 0.716 3.342 -1.546 1.00 0.00 H new ATOM 972 N ALA A 70 2.802 -0.846 -3.924 1.00 0.00 N ATOM 973 CA ALA A 70 3.428 -0.809 -5.239 1.00 0.00 C ATOM 974 C ALA A 70 3.779 0.620 -5.639 1.00 0.00 C ATOM 975 O ALA A 70 4.891 0.894 -6.090 1.00 0.00 O ATOM 976 CB ALA A 70 2.513 -1.440 -6.278 1.00 0.00 C ATOM 0 H ALA A 70 2.092 -1.570 -3.816 1.00 0.00 H new ATOM 0 HA ALA A 70 4.353 -1.383 -5.190 1.00 0.00 H new ATOM 0 HB1 ALA A 70 2.994 -1.405 -7.256 1.00 0.00 H new ATOM 0 HB2 ALA A 70 2.316 -2.477 -6.007 1.00 0.00 H new ATOM 0 HB3 ALA A 70 1.573 -0.890 -6.317 1.00 0.00 H new ATOM 982 N SER A 71 2.823 1.529 -5.472 1.00 0.00 N ATOM 983 CA SER A 71 3.030 2.930 -5.820 1.00 0.00 C ATOM 984 C SER A 71 4.330 3.453 -5.216 1.00 0.00 C ATOM 985 O SER A 71 5.141 4.075 -5.903 1.00 0.00 O ATOM 986 CB SER A 71 1.852 3.777 -5.335 1.00 0.00 C ATOM 987 OG SER A 71 1.722 4.958 -6.107 1.00 0.00 O ATOM 0 H SER A 71 1.897 1.320 -5.098 1.00 0.00 H new ATOM 0 HA SER A 71 3.098 3.003 -6.905 1.00 0.00 H new ATOM 0 HB2 SER A 71 0.932 3.195 -5.396 1.00 0.00 H new ATOM 0 HB3 SER A 71 1.995 4.038 -4.286 1.00 0.00 H new ATOM 0 HG SER A 71 0.961 5.481 -5.779 1.00 0.00 H new ATOM 993 N CYS A 72 4.522 3.196 -3.927 1.00 0.00 N ATOM 994 CA CYS A 72 5.722 3.640 -3.228 1.00 0.00 C ATOM 995 C CYS A 72 6.920 2.769 -3.597 1.00 0.00 C ATOM 996 O CYS A 72 7.922 3.261 -4.114 1.00 0.00 O ATOM 997 CB CYS A 72 5.499 3.606 -1.715 1.00 0.00 C ATOM 998 SG CYS A 72 4.177 4.715 -1.133 1.00 0.00 S ATOM 0 H CYS A 72 3.861 2.682 -3.344 1.00 0.00 H new ATOM 0 HA CYS A 72 5.932 4.665 -3.534 1.00 0.00 H new ATOM 0 HB2 CYS A 72 5.260 2.585 -1.417 1.00 0.00 H new ATOM 0 HB3 CYS A 72 6.430 3.874 -1.215 1.00 0.00 H new ATOM 0 HG CYS A 72 3.019 4.195 -1.414 1.00 0.00 H new ATOM 1003 N ASN A 73 6.807 1.473 -3.327 1.00 0.00 N ATOM 1004 CA ASN A 73 7.880 0.533 -3.630 1.00 0.00 C ATOM 1005 C ASN A 73 8.588 0.914 -4.927 1.00 0.00 C ATOM 1006 O ASN A 73 9.808 0.799 -5.036 1.00 0.00 O ATOM 1007 CB ASN A 73 7.326 -0.889 -3.737 1.00 0.00 C ATOM 1008 CG ASN A 73 8.386 -1.894 -4.142 1.00 0.00 C ATOM 1009 OD1 ASN A 73 8.958 -2.585 -3.298 1.00 0.00 O ATOM 1010 ND2 ASN A 73 8.655 -1.980 -5.440 1.00 0.00 N ATOM 0 H ASN A 73 5.984 1.050 -2.899 1.00 0.00 H new ATOM 0 HA ASN A 73 8.604 0.573 -2.816 1.00 0.00 H new ATOM 0 HB2 ASN A 73 6.899 -1.182 -2.778 1.00 0.00 H new ATOM 0 HB3 ASN A 73 6.516 -0.906 -4.466 1.00 0.00 H new ATOM 0 HD21 ASN A 73 9.360 -2.638 -5.772 1.00 0.00 H new ATOM 0 HD22 ASN A 73 8.157 -1.388 -6.104 1.00 0.00 H new ATOM 1017 N GLN A 74 7.812 1.369 -5.906 1.00 0.00 N ATOM 1018 CA GLN A 74 8.365 1.767 -7.195 1.00 0.00 C ATOM 1019 C GLN A 74 9.219 3.023 -7.056 1.00 0.00 C ATOM 1020 O GLN A 74 10.314 3.107 -7.615 1.00 0.00 O ATOM 1021 CB GLN A 74 7.240 2.010 -8.203 1.00 0.00 C ATOM 1022 CG GLN A 74 6.651 0.731 -8.777 1.00 0.00 C ATOM 1023 CD GLN A 74 5.634 0.997 -9.869 1.00 0.00 C ATOM 1024 OE1 GLN A 74 5.975 1.487 -10.946 1.00 0.00 O ATOM 1025 NE2 GLN A 74 4.375 0.672 -9.597 1.00 0.00 N ATOM 0 H GLN A 74 6.800 1.471 -5.831 1.00 0.00 H new ATOM 0 HA GLN A 74 8.998 0.957 -7.556 1.00 0.00 H new ATOM 0 HB2 GLN A 74 6.447 2.580 -7.719 1.00 0.00 H new ATOM 0 HB3 GLN A 74 7.621 2.623 -9.020 1.00 0.00 H new ATOM 0 HG2 GLN A 74 7.455 0.113 -9.177 1.00 0.00 H new ATOM 0 HG3 GLN A 74 6.179 0.162 -7.977 1.00 0.00 H new ATOM 0 HE21 GLN A 74 4.137 0.268 -8.691 1.00 0.00 H new ATOM 0 HE22 GLN A 74 3.646 0.826 -10.294 1.00 0.00 H new ATOM 1034 N THR A 75 8.712 3.998 -6.309 1.00 0.00 N ATOM 1035 CA THR A 75 9.428 5.250 -6.098 1.00 0.00 C ATOM 1036 C THR A 75 10.678 5.034 -5.253 1.00 0.00 C ATOM 1037 O THR A 75 11.758 5.524 -5.586 1.00 0.00 O ATOM 1038 CB THR A 75 8.533 6.300 -5.412 1.00 0.00 C ATOM 1039 OG1 THR A 75 7.387 6.574 -6.225 1.00 0.00 O ATOM 1040 CG2 THR A 75 9.304 7.588 -5.162 1.00 0.00 C ATOM 0 H THR A 75 7.808 3.945 -5.840 1.00 0.00 H new ATOM 0 HA THR A 75 9.718 5.618 -7.082 1.00 0.00 H new ATOM 0 HB THR A 75 8.209 5.897 -4.452 1.00 0.00 H new ATOM 0 HG1 THR A 75 6.823 7.241 -5.781 1.00 0.00 H new ATOM 0 HG21 THR A 75 8.652 8.314 -4.677 1.00 0.00 H new ATOM 0 HG22 THR A 75 10.159 7.381 -4.518 1.00 0.00 H new ATOM 0 HG23 THR A 75 9.654 7.992 -6.112 1.00 0.00 H new ATOM 1048 N LEU A 76 10.525 4.297 -4.158 1.00 0.00 N ATOM 1049 CA LEU A 76 11.643 4.014 -3.264 1.00 0.00 C ATOM 1050 C LEU A 76 12.799 3.370 -4.024 1.00 0.00 C ATOM 1051 O LEU A 76 13.919 3.879 -4.018 1.00 0.00 O ATOM 1052 CB LEU A 76 11.193 3.097 -2.126 1.00 0.00 C ATOM 1053 CG LEU A 76 10.059 3.626 -1.246 1.00 0.00 C ATOM 1054 CD1 LEU A 76 9.498 2.515 -0.372 1.00 0.00 C ATOM 1055 CD2 LEU A 76 10.546 4.787 -0.390 1.00 0.00 C ATOM 0 H LEU A 76 9.638 3.885 -3.868 1.00 0.00 H new ATOM 0 HA LEU A 76 11.989 4.959 -2.845 1.00 0.00 H new ATOM 0 HB2 LEU A 76 10.879 2.146 -2.555 1.00 0.00 H new ATOM 0 HB3 LEU A 76 12.054 2.891 -1.490 1.00 0.00 H new ATOM 0 HG LEU A 76 9.261 3.988 -1.894 1.00 0.00 H new ATOM 0 HD11 LEU A 76 8.693 2.910 0.247 1.00 0.00 H new ATOM 0 HD12 LEU A 76 9.111 1.715 -1.004 1.00 0.00 H new ATOM 0 HD13 LEU A 76 10.288 2.122 0.268 1.00 0.00 H new ATOM 0 HD21 LEU A 76 9.726 5.151 0.230 1.00 0.00 H new ATOM 0 HD22 LEU A 76 11.362 4.451 0.249 1.00 0.00 H new ATOM 0 HD23 LEU A 76 10.898 5.592 -1.035 1.00 0.00 H new