USER MOD reduce.3.24.130724 H: found=0, std=0, add=290, rem=0, adj=21 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= 0.809 USER MOD Set 1.2: A 35 ASN : amide:sc= -0.231 K(o=-7.1,f=-8.8) USER MOD Set 1.3: A 36 CYS SG : rot -58:sc= -3.39! USER MOD Set 1.4: A 38 ASN : amide:sc= -3.18! C(o=-7.1!,f=-8.3!) USER MOD Set 1.5: A 69 CYS SG : rot -162:sc= -1.29! USER MOD Set 1.6: A 72 CYS SG : rot 87:sc= 0.215 USER MOD Set 2.1: A 48 LYS NZ :NH3+ -151:sc= 0.845 (180deg=0.0137) USER MOD Set 2.2: A 65 THR OG1 : rot -35:sc= 0.574 USER MOD Set 3.1: A 16 ASN : amide:sc= -0.829 K(o=-0.8,f=0.04) USER MOD Set 3.2: A 23 THR OG1 : rot 180:sc= 0.029 USER MOD Set 4.1: A 17 CYS SG : rot 157:sc= -0.364 USER MOD Set 4.2: A 20 CYS SG : rot -33:sc= 1.13 USER MOD Set 4.3: A 41 CYS SG : rot -141:sc= 1.75 USER MOD Set 4.4: A 44 CYS SG : rot 84:sc= 0.246 USER MOD Single : A 18 THR OG1 : rot 89:sc= 0.401 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 -119:sc= -0.182 USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 45 CYS SG : rot 180:sc= -1.51 USER MOD Single : A 46 SER OG : rot 70:sc= 0.487 USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 71 SER OG : rot 180:sc= 0 USER MOD Single : A 73 ASN : amide:sc= -2.45 K(o=-2.4,f=-8!) USER MOD Single : A 74 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 75 THR OG1 : rot 83:sc= 0.319 USER MOD ----------------------------------------------------------------- ATOM 194 N ASN A 16 -11.909 1.340 -1.622 1.00 0.00 N ATOM 195 CA ASN A 16 -11.137 0.240 -2.189 1.00 0.00 C ATOM 196 C ASN A 16 -9.660 0.610 -2.296 1.00 0.00 C ATOM 197 O ASN A 16 -9.290 1.776 -2.159 1.00 0.00 O ATOM 198 CB ASN A 16 -11.681 -0.136 -3.568 1.00 0.00 C ATOM 199 CG ASN A 16 -13.175 0.101 -3.684 1.00 0.00 C ATOM 200 OD1 ASN A 16 -13.640 0.756 -4.617 1.00 0.00 O ATOM 201 ND2 ASN A 16 -13.934 -0.432 -2.734 1.00 0.00 N ATOM 0 HA ASN A 16 -11.231 -0.618 -1.523 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -11.163 0.445 -4.331 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -11.466 -1.186 -3.767 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -14.946 -0.306 -2.759 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -13.505 -0.968 -1.979 1.00 0.00 H new ATOM 208 N CYS A 17 -8.822 -0.391 -2.543 1.00 0.00 N ATOM 209 CA CYS A 17 -7.386 -0.172 -2.669 1.00 0.00 C ATOM 210 C CYS A 17 -7.097 1.109 -3.446 1.00 0.00 C ATOM 211 O CYS A 17 -7.960 1.627 -4.155 1.00 0.00 O ATOM 212 CB CYS A 17 -6.727 -1.364 -3.366 1.00 0.00 C ATOM 213 SG CYS A 17 -4.907 -1.358 -3.288 1.00 0.00 S ATOM 0 H CYS A 17 -9.112 -1.362 -2.660 1.00 0.00 H new ATOM 0 HA CYS A 17 -6.970 -0.070 -1.667 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -7.096 -2.285 -2.915 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -7.035 -1.376 -4.411 1.00 0.00 H new ATOM 0 HG CYS A 17 -4.462 -2.571 -3.434 1.00 0.00 H new ATOM 218 N THR A 18 -5.875 1.615 -3.309 1.00 0.00 N ATOM 219 CA THR A 18 -5.472 2.835 -3.997 1.00 0.00 C ATOM 220 C THR A 18 -4.759 2.518 -5.306 1.00 0.00 C ATOM 221 O THR A 18 -4.491 3.410 -6.110 1.00 0.00 O ATOM 222 CB THR A 18 -4.546 3.696 -3.117 1.00 0.00 C ATOM 223 OG1 THR A 18 -5.175 3.963 -1.858 1.00 0.00 O ATOM 224 CG2 THR A 18 -4.207 5.007 -3.809 1.00 0.00 C ATOM 0 H THR A 18 -5.148 1.199 -2.728 1.00 0.00 H new ATOM 0 HA THR A 18 -6.383 3.394 -4.209 1.00 0.00 H new ATOM 0 HB THR A 18 -3.622 3.142 -2.950 1.00 0.00 H new ATOM 0 HG1 THR A 18 -4.952 3.251 -1.223 1.00 0.00 H new ATOM 0 HG21 THR A 18 -3.552 5.598 -3.168 1.00 0.00 H new ATOM 0 HG22 THR A 18 -3.702 4.800 -4.752 1.00 0.00 H new ATOM 0 HG23 THR A 18 -5.124 5.564 -4.003 1.00 0.00 H new ATOM 232 N GLY A 19 -4.455 1.240 -5.515 1.00 0.00 N ATOM 233 CA GLY A 19 -3.776 0.829 -6.730 1.00 0.00 C ATOM 234 C GLY A 19 -4.687 0.070 -7.674 1.00 0.00 C ATOM 235 O GLY A 19 -4.966 0.528 -8.782 1.00 0.00 O ATOM 0 H GLY A 19 -4.667 0.483 -4.865 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -3.383 1.709 -7.239 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -2.922 0.202 -6.471 1.00 0.00 H new ATOM 239 N CYS A 20 -5.151 -1.096 -7.237 1.00 0.00 N ATOM 240 CA CYS A 20 -6.034 -1.922 -8.051 1.00 0.00 C ATOM 241 C CYS A 20 -7.497 -1.648 -7.716 1.00 0.00 C ATOM 242 O CYS A 20 -8.402 -2.135 -8.394 1.00 0.00 O ATOM 243 CB CYS A 20 -5.720 -3.405 -7.838 1.00 0.00 C ATOM 244 SG CYS A 20 -5.882 -3.959 -6.111 1.00 0.00 S ATOM 0 H CYS A 20 -4.930 -1.490 -6.323 1.00 0.00 H new ATOM 0 HA CYS A 20 -5.865 -1.668 -9.097 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -6.386 -4.000 -8.463 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -4.703 -3.602 -8.178 1.00 0.00 H new ATOM 0 HG CYS A 20 -5.545 -2.991 -5.311 1.00 0.00 H new ATOM 249 N SER A 21 -7.722 -0.866 -6.665 1.00 0.00 N ATOM 250 CA SER A 21 -9.075 -0.530 -6.237 1.00 0.00 C ATOM 251 C SER A 21 -9.892 -1.792 -5.977 1.00 0.00 C ATOM 252 O SER A 21 -11.034 -1.908 -6.420 1.00 0.00 O ATOM 253 CB SER A 21 -9.768 0.331 -7.294 1.00 0.00 C ATOM 254 OG SER A 21 -9.544 1.710 -7.056 1.00 0.00 O ATOM 0 H SER A 21 -6.985 -0.453 -6.094 1.00 0.00 H new ATOM 0 HA SER A 21 -9.006 0.035 -5.307 1.00 0.00 H new ATOM 0 HB2 SER A 21 -9.398 0.065 -8.284 1.00 0.00 H new ATOM 0 HB3 SER A 21 -10.839 0.127 -7.289 1.00 0.00 H new ATOM 0 HG SER A 21 -9.996 2.239 -7.746 1.00 0.00 H new ATOM 260 N ALA A 22 -9.297 -2.737 -5.255 1.00 0.00 N ATOM 261 CA ALA A 22 -9.969 -3.990 -4.934 1.00 0.00 C ATOM 262 C ALA A 22 -10.643 -3.916 -3.569 1.00 0.00 C ATOM 263 O ALA A 22 -9.983 -4.002 -2.532 1.00 0.00 O ATOM 264 CB ALA A 22 -8.979 -5.145 -4.975 1.00 0.00 C ATOM 0 H ALA A 22 -8.351 -2.658 -4.882 1.00 0.00 H new ATOM 0 HA ALA A 22 -10.742 -4.162 -5.683 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -9.494 -6.075 -4.733 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -8.547 -5.219 -5.973 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -8.186 -4.970 -4.248 1.00 0.00 H new ATOM 270 N THR A 23 -11.963 -3.756 -3.574 1.00 0.00 N ATOM 271 CA THR A 23 -12.727 -3.669 -2.335 1.00 0.00 C ATOM 272 C THR A 23 -12.161 -4.605 -1.274 1.00 0.00 C ATOM 273 O THR A 23 -11.649 -5.680 -1.588 1.00 0.00 O ATOM 274 CB THR A 23 -14.212 -4.011 -2.566 1.00 0.00 C ATOM 275 OG1 THR A 23 -14.660 -3.437 -3.799 1.00 0.00 O ATOM 276 CG2 THR A 23 -15.069 -3.498 -1.420 1.00 0.00 C ATOM 0 H THR A 23 -12.525 -3.684 -4.422 1.00 0.00 H new ATOM 0 HA THR A 23 -12.649 -2.639 -1.986 1.00 0.00 H new ATOM 0 HB THR A 23 -14.310 -5.096 -2.614 1.00 0.00 H new ATOM 0 HG1 THR A 23 -15.604 -3.660 -3.940 1.00 0.00 H new ATOM 0 HG21 THR A 23 -16.113 -3.751 -1.605 1.00 0.00 H new ATOM 0 HG22 THR A 23 -14.744 -3.959 -0.488 1.00 0.00 H new ATOM 0 HG23 THR A 23 -14.966 -2.416 -1.345 1.00 0.00 H new ATOM 394 N ARG A 30 -8.116 -4.353 4.983 1.00 0.00 N ATOM 395 CA ARG A 30 -7.489 -3.161 4.425 1.00 0.00 C ATOM 396 C ARG A 30 -6.138 -2.898 5.083 1.00 0.00 C ATOM 397 O ARG A 30 -6.071 -2.455 6.229 1.00 0.00 O ATOM 398 CB ARG A 30 -8.402 -1.947 4.607 1.00 0.00 C ATOM 399 CG ARG A 30 -8.130 -0.827 3.616 1.00 0.00 C ATOM 400 CD ARG A 30 -9.405 -0.079 3.257 1.00 0.00 C ATOM 401 NE ARG A 30 -9.685 1.007 4.193 1.00 0.00 N ATOM 402 CZ ARG A 30 -10.436 2.060 3.892 1.00 0.00 C ATOM 403 NH1 ARG A 30 -10.979 2.170 2.688 1.00 0.00 N ATOM 404 NH2 ARG A 30 -10.644 3.008 4.798 1.00 0.00 N ATOM 0 HA ARG A 30 -7.328 -3.330 3.360 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -9.440 -2.265 4.507 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -8.283 -1.562 5.620 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -7.406 -0.132 4.041 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -7.682 -1.240 2.712 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -9.316 0.325 2.249 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -10.244 -0.775 3.248 1.00 0.00 H new ATOM 0 HE ARG A 30 -9.282 0.954 5.128 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -10.821 1.444 1.989 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -11.555 2.980 2.461 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -10.227 2.928 5.725 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -11.221 3.817 4.567 1.00 0.00 H new ATOM 418 N ARG A 31 -5.065 -3.176 4.350 1.00 0.00 N ATOM 419 CA ARG A 31 -3.716 -2.972 4.863 1.00 0.00 C ATOM 420 C ARG A 31 -3.329 -1.497 4.804 1.00 0.00 C ATOM 421 O ARG A 31 -3.937 -0.714 4.075 1.00 0.00 O ATOM 422 CB ARG A 31 -2.712 -3.806 4.064 1.00 0.00 C ATOM 423 CG ARG A 31 -1.574 -4.360 4.906 1.00 0.00 C ATOM 424 CD ARG A 31 -0.532 -5.057 4.045 1.00 0.00 C ATOM 425 NE ARG A 31 0.356 -5.903 4.838 1.00 0.00 N ATOM 426 CZ ARG A 31 0.143 -7.196 5.051 1.00 0.00 C ATOM 427 NH1 ARG A 31 -0.924 -7.790 4.533 1.00 0.00 N ATOM 428 NH2 ARG A 31 0.997 -7.899 5.784 1.00 0.00 N ATOM 0 H ARG A 31 -5.104 -3.543 3.399 1.00 0.00 H new ATOM 0 HA ARG A 31 -3.698 -3.293 5.904 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -3.237 -4.634 3.588 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -2.296 -3.192 3.265 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -1.104 -3.549 5.463 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -1.971 -5.062 5.639 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -1.032 -5.664 3.290 1.00 0.00 H new ATOM 0 HD3 ARG A 31 0.058 -4.310 3.514 1.00 0.00 H new ATOM 0 HE ARG A 31 1.186 -5.477 5.251 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -1.583 -7.253 3.969 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -1.085 -8.784 4.698 1.00 0.00 H new ATOM 0 HH21 ARG A 31 1.818 -7.446 6.185 1.00 0.00 H new ATOM 0 HH22 ARG A 31 0.832 -8.892 5.947 1.00 0.00 H new ATOM 442 N SER A 32 -2.314 -1.125 5.578 1.00 0.00 N ATOM 443 CA SER A 32 -1.849 0.256 5.618 1.00 0.00 C ATOM 444 C SER A 32 -0.366 0.340 5.271 1.00 0.00 C ATOM 445 O SER A 32 0.467 -0.320 5.893 1.00 0.00 O ATOM 446 CB SER A 32 -2.097 0.860 7.001 1.00 0.00 C ATOM 447 OG SER A 32 -3.480 0.882 7.309 1.00 0.00 O ATOM 0 H SER A 32 -1.798 -1.761 6.186 1.00 0.00 H new ATOM 0 HA SER A 32 -2.410 0.824 4.876 1.00 0.00 H new ATOM 0 HB2 SER A 32 -1.563 0.281 7.755 1.00 0.00 H new ATOM 0 HB3 SER A 32 -1.698 1.874 7.035 1.00 0.00 H new ATOM 0 HG SER A 32 -3.611 1.271 8.199 1.00 0.00 H new ATOM 453 N CYS A 33 -0.043 1.157 4.274 1.00 0.00 N ATOM 454 CA CYS A 33 1.339 1.329 3.843 1.00 0.00 C ATOM 455 C CYS A 33 2.212 1.817 4.996 1.00 0.00 C ATOM 456 O CYS A 33 1.707 2.285 6.016 1.00 0.00 O ATOM 457 CB CYS A 33 1.413 2.319 2.679 1.00 0.00 C ATOM 458 SG CYS A 33 3.061 2.447 1.915 1.00 0.00 S ATOM 0 H CYS A 33 -0.720 1.711 3.749 1.00 0.00 H new ATOM 0 HA CYS A 33 1.713 0.360 3.512 1.00 0.00 H new ATOM 0 HB2 CYS A 33 0.693 2.021 1.917 1.00 0.00 H new ATOM 0 HB3 CYS A 33 1.112 3.304 3.034 1.00 0.00 H new ATOM 0 HG CYS A 33 2.934 2.767 0.661 1.00 0.00 H new ATOM 463 N SER A 34 3.525 1.703 4.825 1.00 0.00 N ATOM 464 CA SER A 34 4.469 2.128 5.852 1.00 0.00 C ATOM 465 C SER A 34 5.059 3.494 5.515 1.00 0.00 C ATOM 466 O SER A 34 5.365 4.287 6.405 1.00 0.00 O ATOM 467 CB SER A 34 5.591 1.099 6.002 1.00 0.00 C ATOM 468 OG SER A 34 6.095 1.083 7.326 1.00 0.00 O ATOM 0 H SER A 34 3.959 1.320 3.985 1.00 0.00 H new ATOM 0 HA SER A 34 3.929 2.206 6.796 1.00 0.00 H new ATOM 0 HB2 SER A 34 5.218 0.109 5.740 1.00 0.00 H new ATOM 0 HB3 SER A 34 6.397 1.331 5.306 1.00 0.00 H new ATOM 0 HG SER A 34 7.046 1.320 7.317 1.00 0.00 H new ATOM 474 N ASN A 35 5.216 3.762 4.222 1.00 0.00 N ATOM 475 CA ASN A 35 5.770 5.031 3.766 1.00 0.00 C ATOM 476 C ASN A 35 4.680 6.094 3.660 1.00 0.00 C ATOM 477 O ASN A 35 4.583 6.986 4.503 1.00 0.00 O ATOM 478 CB ASN A 35 6.458 4.854 2.411 1.00 0.00 C ATOM 479 CG ASN A 35 6.794 6.179 1.755 1.00 0.00 C ATOM 480 OD1 ASN A 35 7.132 7.151 2.431 1.00 0.00 O ATOM 481 ND2 ASN A 35 6.702 6.224 0.431 1.00 0.00 N ATOM 0 H ASN A 35 4.967 3.117 3.472 1.00 0.00 H new ATOM 0 HA ASN A 35 6.506 5.362 4.499 1.00 0.00 H new ATOM 0 HB2 ASN A 35 7.372 4.275 2.544 1.00 0.00 H new ATOM 0 HB3 ASN A 35 5.810 4.279 1.750 1.00 0.00 H new ATOM 0 HD21 ASN A 35 6.915 7.089 -0.066 1.00 0.00 H new ATOM 0 HD22 ASN A 35 6.418 5.394 -0.089 1.00 0.00 H new ATOM 488 N CYS A 36 3.860 5.991 2.619 1.00 0.00 N ATOM 489 CA CYS A 36 2.777 6.942 2.402 1.00 0.00 C ATOM 490 C CYS A 36 1.735 6.843 3.512 1.00 0.00 C ATOM 491 O CYS A 36 1.150 7.845 3.921 1.00 0.00 O ATOM 492 CB CYS A 36 2.117 6.693 1.044 1.00 0.00 C ATOM 493 SG CYS A 36 1.108 5.178 0.975 1.00 0.00 S ATOM 0 H CYS A 36 3.925 5.258 1.913 1.00 0.00 H new ATOM 0 HA CYS A 36 3.201 7.946 2.415 1.00 0.00 H new ATOM 0 HB2 CYS A 36 1.488 7.548 0.796 1.00 0.00 H new ATOM 0 HB3 CYS A 36 2.892 6.636 0.280 1.00 0.00 H new ATOM 0 HG CYS A 36 1.849 4.149 1.262 1.00 0.00 H new ATOM 498 N GLY A 37 1.508 5.625 3.997 1.00 0.00 N ATOM 499 CA GLY A 37 0.538 5.417 5.055 1.00 0.00 C ATOM 500 C GLY A 37 -0.889 5.423 4.543 1.00 0.00 C ATOM 501 O GLY A 37 -1.792 5.930 5.207 1.00 0.00 O ATOM 0 H GLY A 37 1.979 4.779 3.675 1.00 0.00 H new ATOM 0 HA2 GLY A 37 0.740 4.466 5.547 1.00 0.00 H new ATOM 0 HA3 GLY A 37 0.654 6.196 5.808 1.00 0.00 H new ATOM 505 N ASN A 38 -1.092 4.859 3.356 1.00 0.00 N ATOM 506 CA ASN A 38 -2.420 4.803 2.754 1.00 0.00 C ATOM 507 C ASN A 38 -2.968 3.380 2.778 1.00 0.00 C ATOM 508 O ASN A 38 -2.275 2.443 3.174 1.00 0.00 O ATOM 509 CB ASN A 38 -2.371 5.319 1.315 1.00 0.00 C ATOM 510 CG ASN A 38 -1.604 6.622 1.193 1.00 0.00 C ATOM 511 OD1 ASN A 38 -1.447 7.356 2.169 1.00 0.00 O ATOM 512 ND2 ASN A 38 -1.122 6.914 -0.009 1.00 0.00 N ATOM 0 H ASN A 38 -0.355 4.435 2.793 1.00 0.00 H new ATOM 0 HA ASN A 38 -3.085 5.439 3.339 1.00 0.00 H new ATOM 0 HB2 ASN A 38 -1.907 4.566 0.678 1.00 0.00 H new ATOM 0 HB3 ASN A 38 -3.388 5.463 0.949 1.00 0.00 H new ATOM 0 HD21 ASN A 38 -0.597 7.777 -0.152 1.00 0.00 H new ATOM 0 HD22 ASN A 38 -1.277 6.276 -0.789 1.00 0.00 H new ATOM 519 N SER A 39 -4.218 3.226 2.351 1.00 0.00 N ATOM 520 CA SER A 39 -4.861 1.918 2.325 1.00 0.00 C ATOM 521 C SER A 39 -4.466 1.142 1.072 1.00 0.00 C ATOM 522 O SER A 39 -4.341 1.712 -0.011 1.00 0.00 O ATOM 523 CB SER A 39 -6.382 2.073 2.384 1.00 0.00 C ATOM 524 OG SER A 39 -6.800 2.516 3.663 1.00 0.00 O ATOM 0 H SER A 39 -4.805 3.991 2.019 1.00 0.00 H new ATOM 0 HA SER A 39 -4.525 1.359 3.198 1.00 0.00 H new ATOM 0 HB2 SER A 39 -6.708 2.784 1.625 1.00 0.00 H new ATOM 0 HB3 SER A 39 -6.857 1.120 2.153 1.00 0.00 H new ATOM 0 HG SER A 39 -7.776 2.609 3.674 1.00 0.00 H new ATOM 530 N PHE A 40 -4.271 -0.163 1.229 1.00 0.00 N ATOM 531 CA PHE A 40 -3.889 -1.019 0.112 1.00 0.00 C ATOM 532 C PHE A 40 -4.296 -2.467 0.372 1.00 0.00 C ATOM 533 O PHE A 40 -4.599 -2.845 1.504 1.00 0.00 O ATOM 534 CB PHE A 40 -2.380 -0.937 -0.128 1.00 0.00 C ATOM 535 CG PHE A 40 -1.941 0.359 -0.747 1.00 0.00 C ATOM 536 CD1 PHE A 40 -2.121 0.591 -2.102 1.00 0.00 C ATOM 537 CD2 PHE A 40 -1.348 1.345 0.024 1.00 0.00 C ATOM 538 CE1 PHE A 40 -1.718 1.783 -2.675 1.00 0.00 C ATOM 539 CE2 PHE A 40 -0.945 2.539 -0.543 1.00 0.00 C ATOM 540 CZ PHE A 40 -1.129 2.758 -1.894 1.00 0.00 C ATOM 0 H PHE A 40 -4.371 -0.651 2.119 1.00 0.00 H new ATOM 0 HA PHE A 40 -4.411 -0.667 -0.778 1.00 0.00 H new ATOM 0 HB2 PHE A 40 -1.861 -1.071 0.821 1.00 0.00 H new ATOM 0 HB3 PHE A 40 -2.078 -1.760 -0.775 1.00 0.00 H new ATOM 0 HD1 PHE A 40 -2.581 -0.168 -2.717 1.00 0.00 H new ATOM 0 HD2 PHE A 40 -1.199 1.179 1.081 1.00 0.00 H new ATOM 0 HE1 PHE A 40 -1.864 1.951 -3.732 1.00 0.00 H new ATOM 0 HE2 PHE A 40 -0.486 3.301 0.070 1.00 0.00 H new ATOM 0 HZ PHE A 40 -0.813 3.690 -2.339 1.00 0.00 H new ATOM 550 N CYS A 41 -4.301 -3.272 -0.685 1.00 0.00 N ATOM 551 CA CYS A 41 -4.671 -4.678 -0.575 1.00 0.00 C ATOM 552 C CYS A 41 -3.461 -5.532 -0.208 1.00 0.00 C ATOM 553 O CYS A 41 -2.344 -5.027 -0.093 1.00 0.00 O ATOM 554 CB CYS A 41 -5.279 -5.172 -1.889 1.00 0.00 C ATOM 555 SG CYS A 41 -4.141 -5.094 -3.309 1.00 0.00 S ATOM 0 H CYS A 41 -4.053 -2.974 -1.628 1.00 0.00 H new ATOM 0 HA CYS A 41 -5.413 -4.771 0.218 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -5.611 -6.202 -1.759 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -6.165 -4.578 -2.113 1.00 0.00 H new ATOM 0 HG CYS A 41 -4.793 -4.714 -4.367 1.00 0.00 H new ATOM 560 N SER A 42 -3.692 -6.828 -0.026 1.00 0.00 N ATOM 561 CA SER A 42 -2.622 -7.752 0.331 1.00 0.00 C ATOM 562 C SER A 42 -1.792 -8.122 -0.894 1.00 0.00 C ATOM 563 O SER A 42 -0.976 -9.042 -0.850 1.00 0.00 O ATOM 564 CB SER A 42 -3.203 -9.016 0.968 1.00 0.00 C ATOM 565 OG SER A 42 -3.952 -9.764 0.027 1.00 0.00 O ATOM 0 H SER A 42 -4.610 -7.262 -0.120 1.00 0.00 H new ATOM 0 HA SER A 42 -1.972 -7.256 1.052 1.00 0.00 H new ATOM 0 HB2 SER A 42 -2.395 -9.631 1.366 1.00 0.00 H new ATOM 0 HB3 SER A 42 -3.840 -8.743 1.810 1.00 0.00 H new ATOM 0 HG SER A 42 -4.311 -10.567 0.459 1.00 0.00 H new ATOM 571 N ARG A 43 -2.008 -7.397 -1.988 1.00 0.00 N ATOM 572 CA ARG A 43 -1.282 -7.649 -3.227 1.00 0.00 C ATOM 573 C ARG A 43 -0.439 -6.439 -3.618 1.00 0.00 C ATOM 574 O ARG A 43 0.603 -6.576 -4.260 1.00 0.00 O ATOM 575 CB ARG A 43 -2.257 -7.991 -4.354 1.00 0.00 C ATOM 576 CG ARG A 43 -1.573 -8.357 -5.661 1.00 0.00 C ATOM 577 CD ARG A 43 -2.474 -9.209 -6.542 1.00 0.00 C ATOM 578 NE ARG A 43 -1.709 -10.009 -7.495 1.00 0.00 N ATOM 579 CZ ARG A 43 -2.219 -10.495 -8.621 1.00 0.00 C ATOM 580 NH1 ARG A 43 -3.486 -10.265 -8.933 1.00 0.00 N ATOM 581 NH2 ARG A 43 -1.459 -11.214 -9.438 1.00 0.00 N ATOM 0 H ARG A 43 -2.680 -6.631 -2.041 1.00 0.00 H new ATOM 0 HA ARG A 43 -0.616 -8.496 -3.063 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -2.887 -8.823 -4.038 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -2.915 -7.139 -4.524 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -1.295 -7.448 -6.194 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -0.650 -8.898 -5.451 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -3.075 -9.868 -5.916 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -3.166 -8.564 -7.083 1.00 0.00 H new ATOM 0 HE ARG A 43 -0.730 -10.205 -7.284 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -4.073 -9.713 -8.308 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -3.874 -10.640 -9.799 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -0.483 -11.393 -9.201 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -1.851 -11.587 -10.303 1.00 0.00 H new ATOM 595 N CYS A 44 -0.898 -5.254 -3.229 1.00 0.00 N ATOM 596 CA CYS A 44 -0.188 -4.019 -3.539 1.00 0.00 C ATOM 597 C CYS A 44 0.784 -3.655 -2.421 1.00 0.00 C ATOM 598 O CYS A 44 1.871 -3.132 -2.675 1.00 0.00 O ATOM 599 CB CYS A 44 -1.182 -2.877 -3.758 1.00 0.00 C ATOM 600 SG CYS A 44 -2.083 -2.968 -5.339 1.00 0.00 S ATOM 0 H CYS A 44 -1.759 -5.123 -2.698 1.00 0.00 H new ATOM 0 HA CYS A 44 0.382 -4.176 -4.455 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -1.903 -2.876 -2.941 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -0.646 -1.929 -3.712 1.00 0.00 H new ATOM 0 HG CYS A 44 -3.108 -3.757 -5.210 1.00 0.00 H new ATOM 605 N CYS A 45 0.387 -3.934 -1.185 1.00 0.00 N ATOM 606 CA CYS A 45 1.223 -3.635 -0.027 1.00 0.00 C ATOM 607 C CYS A 45 2.034 -4.859 0.388 1.00 0.00 C ATOM 608 O CYS A 45 2.239 -5.106 1.576 1.00 0.00 O ATOM 609 CB CYS A 45 0.359 -3.160 1.142 1.00 0.00 C ATOM 610 SG CYS A 45 1.282 -2.305 2.441 1.00 0.00 S ATOM 0 H CYS A 45 -0.508 -4.367 -0.958 1.00 0.00 H new ATOM 0 HA CYS A 45 1.915 -2.840 -0.304 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -0.414 -2.493 0.761 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -0.149 -4.020 1.578 1.00 0.00 H new ATOM 0 HG CYS A 45 0.466 -1.940 3.385 1.00 0.00 H new ATOM 616 N SER A 46 2.491 -5.622 -0.599 1.00 0.00 N ATOM 617 CA SER A 46 3.275 -6.823 -0.337 1.00 0.00 C ATOM 618 C SER A 46 4.723 -6.634 -0.779 1.00 0.00 C ATOM 619 O SER A 46 5.358 -7.565 -1.276 1.00 0.00 O ATOM 620 CB SER A 46 2.662 -8.026 -1.057 1.00 0.00 C ATOM 621 OG SER A 46 3.024 -8.038 -2.427 1.00 0.00 O ATOM 0 H SER A 46 2.332 -5.430 -1.588 1.00 0.00 H new ATOM 0 HA SER A 46 3.263 -7.007 0.737 1.00 0.00 H new ATOM 0 HB2 SER A 46 2.996 -8.948 -0.581 1.00 0.00 H new ATOM 0 HB3 SER A 46 1.576 -7.995 -0.965 1.00 0.00 H new ATOM 0 HG SER A 46 3.979 -8.241 -2.511 1.00 0.00 H new ATOM 627 N PHE A 47 5.238 -5.424 -0.595 1.00 0.00 N ATOM 628 CA PHE A 47 6.610 -5.111 -0.976 1.00 0.00 C ATOM 629 C PHE A 47 7.432 -4.697 0.241 1.00 0.00 C ATOM 630 O PHE A 47 7.138 -3.694 0.892 1.00 0.00 O ATOM 631 CB PHE A 47 6.630 -3.994 -2.022 1.00 0.00 C ATOM 632 CG PHE A 47 6.049 -4.402 -3.346 1.00 0.00 C ATOM 633 CD1 PHE A 47 6.830 -5.049 -4.290 1.00 0.00 C ATOM 634 CD2 PHE A 47 4.722 -4.139 -3.645 1.00 0.00 C ATOM 635 CE1 PHE A 47 6.298 -5.425 -5.509 1.00 0.00 C ATOM 636 CE2 PHE A 47 4.184 -4.512 -4.863 1.00 0.00 C ATOM 637 CZ PHE A 47 4.973 -5.157 -5.795 1.00 0.00 C ATOM 0 H PHE A 47 4.726 -4.643 -0.184 1.00 0.00 H new ATOM 0 HA PHE A 47 7.055 -6.009 -1.405 1.00 0.00 H new ATOM 0 HB2 PHE A 47 6.074 -3.138 -1.639 1.00 0.00 H new ATOM 0 HB3 PHE A 47 7.658 -3.665 -2.171 1.00 0.00 H new ATOM 0 HD1 PHE A 47 7.866 -5.262 -4.071 1.00 0.00 H new ATOM 0 HD2 PHE A 47 4.101 -3.637 -2.918 1.00 0.00 H new ATOM 0 HE1 PHE A 47 6.917 -5.928 -6.237 1.00 0.00 H new ATOM 0 HE2 PHE A 47 3.149 -4.299 -5.085 1.00 0.00 H new ATOM 0 HZ PHE A 47 4.555 -5.452 -6.746 1.00 0.00 H new ATOM 647 N LYS A 48 8.463 -5.478 0.545 1.00 0.00 N ATOM 648 CA LYS A 48 9.329 -5.195 1.683 1.00 0.00 C ATOM 649 C LYS A 48 10.470 -4.266 1.281 1.00 0.00 C ATOM 650 O LYS A 48 11.275 -4.596 0.409 1.00 0.00 O ATOM 651 CB LYS A 48 9.895 -6.496 2.256 1.00 0.00 C ATOM 652 CG LYS A 48 8.880 -7.305 3.046 1.00 0.00 C ATOM 653 CD LYS A 48 9.492 -8.581 3.599 1.00 0.00 C ATOM 654 CE LYS A 48 10.397 -8.295 4.788 1.00 0.00 C ATOM 655 NZ LYS A 48 9.629 -8.212 6.061 1.00 0.00 N ATOM 0 H LYS A 48 8.719 -6.313 0.018 1.00 0.00 H new ATOM 0 HA LYS A 48 8.731 -4.698 2.447 1.00 0.00 H new ATOM 0 HB2 LYS A 48 10.277 -7.107 1.439 1.00 0.00 H new ATOM 0 HB3 LYS A 48 10.741 -6.261 2.901 1.00 0.00 H new ATOM 0 HG2 LYS A 48 8.492 -6.702 3.866 1.00 0.00 H new ATOM 0 HG3 LYS A 48 8.034 -7.554 2.405 1.00 0.00 H new ATOM 0 HD2 LYS A 48 8.699 -9.265 3.900 1.00 0.00 H new ATOM 0 HD3 LYS A 48 10.064 -9.080 2.817 1.00 0.00 H new ATOM 0 HE2 LYS A 48 11.150 -9.079 4.868 1.00 0.00 H new ATOM 0 HE3 LYS A 48 10.929 -7.358 4.623 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 10.116 -7.571 6.719 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 8.674 -7.848 5.867 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 9.559 -9.158 6.487 1.00 0.00 H new ATOM 669 N VAL A 49 10.535 -3.104 1.922 1.00 0.00 N ATOM 670 CA VAL A 49 11.580 -2.128 1.633 1.00 0.00 C ATOM 671 C VAL A 49 12.236 -1.629 2.916 1.00 0.00 C ATOM 672 O VAL A 49 11.623 -1.592 3.982 1.00 0.00 O ATOM 673 CB VAL A 49 11.022 -0.923 0.853 1.00 0.00 C ATOM 674 CG1 VAL A 49 10.340 -1.384 -0.426 1.00 0.00 C ATOM 675 CG2 VAL A 49 10.060 -0.126 1.722 1.00 0.00 C ATOM 0 H VAL A 49 9.876 -2.815 2.645 1.00 0.00 H new ATOM 0 HA VAL A 49 12.326 -2.635 1.020 1.00 0.00 H new ATOM 0 HB VAL A 49 11.853 -0.273 0.579 1.00 0.00 H new ATOM 0 HG11 VAL A 49 9.952 -0.519 -0.964 1.00 0.00 H new ATOM 0 HG12 VAL A 49 11.060 -1.908 -1.054 1.00 0.00 H new ATOM 0 HG13 VAL A 49 9.518 -2.056 -0.178 1.00 0.00 H new ATOM 0 HG21 VAL A 49 9.675 0.722 1.155 1.00 0.00 H new ATOM 0 HG22 VAL A 49 9.231 -0.765 2.027 1.00 0.00 H new ATOM 0 HG23 VAL A 49 10.584 0.237 2.607 1.00 0.00 H new ATOM 685 N PRO A 50 13.514 -1.236 2.812 1.00 0.00 N ATOM 686 CA PRO A 50 14.283 -0.731 3.954 1.00 0.00 C ATOM 687 C PRO A 50 13.797 0.637 4.419 1.00 0.00 C ATOM 688 O PRO A 50 13.589 1.542 3.611 1.00 0.00 O ATOM 689 CB PRO A 50 15.709 -0.635 3.407 1.00 0.00 C ATOM 690 CG PRO A 50 15.540 -0.473 1.935 1.00 0.00 C ATOM 691 CD PRO A 50 14.308 -1.254 1.571 1.00 0.00 C ATOM 0 HA PRO A 50 14.190 -1.377 4.827 1.00 0.00 H new ATOM 0 HB2 PRO A 50 16.243 0.211 3.840 1.00 0.00 H new ATOM 0 HB3 PRO A 50 16.285 -1.530 3.643 1.00 0.00 H new ATOM 0 HG2 PRO A 50 15.429 0.578 1.668 1.00 0.00 H new ATOM 0 HG3 PRO A 50 16.412 -0.847 1.399 1.00 0.00 H new ATOM 0 HD2 PRO A 50 13.770 -0.793 0.743 1.00 0.00 H new ATOM 0 HD3 PRO A 50 14.553 -2.271 1.265 1.00 0.00 H new ATOM 699 N LYS A 51 13.618 0.783 5.728 1.00 0.00 N ATOM 700 CA LYS A 51 13.159 2.041 6.303 1.00 0.00 C ATOM 701 C LYS A 51 14.323 3.008 6.497 1.00 0.00 C ATOM 702 O LYS A 51 14.393 3.716 7.502 1.00 0.00 O ATOM 703 CB LYS A 51 12.462 1.790 7.642 1.00 0.00 C ATOM 704 CG LYS A 51 13.346 1.105 8.669 1.00 0.00 C ATOM 705 CD LYS A 51 12.849 1.348 10.084 1.00 0.00 C ATOM 706 CE LYS A 51 11.769 0.351 10.474 1.00 0.00 C ATOM 707 NZ LYS A 51 11.670 0.190 11.951 1.00 0.00 N ATOM 0 H LYS A 51 13.784 0.044 6.411 1.00 0.00 H new ATOM 0 HA LYS A 51 12.448 2.490 5.609 1.00 0.00 H new ATOM 0 HB2 LYS A 51 12.119 2.742 8.047 1.00 0.00 H new ATOM 0 HB3 LYS A 51 11.576 1.178 7.472 1.00 0.00 H new ATOM 0 HG2 LYS A 51 13.372 0.034 8.471 1.00 0.00 H new ATOM 0 HG3 LYS A 51 14.368 1.472 8.573 1.00 0.00 H new ATOM 0 HD2 LYS A 51 13.683 1.274 10.782 1.00 0.00 H new ATOM 0 HD3 LYS A 51 12.456 2.362 10.164 1.00 0.00 H new ATOM 0 HE2 LYS A 51 10.809 0.683 10.080 1.00 0.00 H new ATOM 0 HE3 LYS A 51 11.984 -0.615 10.017 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 10.923 -0.498 12.176 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 12.579 -0.151 12.325 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 11.439 1.106 12.385 1.00 0.00 H new ATOM 896 N THR A 65 12.856 -4.160 8.066 1.00 0.00 N ATOM 897 CA THR A 65 12.141 -4.152 6.796 1.00 0.00 C ATOM 898 C THR A 65 10.670 -3.803 6.995 1.00 0.00 C ATOM 899 O THR A 65 9.995 -4.380 7.847 1.00 0.00 O ATOM 900 CB THR A 65 12.242 -5.515 6.085 1.00 0.00 C ATOM 901 OG1 THR A 65 11.855 -6.564 6.980 1.00 0.00 O ATOM 902 CG2 THR A 65 13.658 -5.762 5.588 1.00 0.00 C ATOM 0 HA THR A 65 12.611 -3.391 6.174 1.00 0.00 H new ATOM 0 HB THR A 65 11.570 -5.504 5.227 1.00 0.00 H new ATOM 0 HG1 THR A 65 12.136 -6.337 7.891 1.00 0.00 H new ATOM 0 HG21 THR A 65 13.705 -6.730 5.090 1.00 0.00 H new ATOM 0 HG22 THR A 65 13.939 -4.978 4.885 1.00 0.00 H new ATOM 0 HG23 THR A 65 14.347 -5.755 6.433 1.00 0.00 H new ATOM 910 N VAL A 66 10.179 -2.856 6.202 1.00 0.00 N ATOM 911 CA VAL A 66 8.787 -2.431 6.290 1.00 0.00 C ATOM 912 C VAL A 66 8.039 -2.728 4.995 1.00 0.00 C ATOM 913 O VAL A 66 8.627 -2.736 3.914 1.00 0.00 O ATOM 914 CB VAL A 66 8.678 -0.927 6.600 1.00 0.00 C ATOM 915 CG1 VAL A 66 9.193 -0.631 8.001 1.00 0.00 C ATOM 916 CG2 VAL A 66 9.434 -0.113 5.562 1.00 0.00 C ATOM 0 H VAL A 66 10.725 -2.369 5.491 1.00 0.00 H new ATOM 0 HA VAL A 66 8.334 -2.996 7.105 1.00 0.00 H new ATOM 0 HB VAL A 66 7.627 -0.641 6.558 1.00 0.00 H new ATOM 0 HG11 VAL A 66 9.108 0.437 8.202 1.00 0.00 H new ATOM 0 HG12 VAL A 66 8.603 -1.186 8.730 1.00 0.00 H new ATOM 0 HG13 VAL A 66 10.238 -0.932 8.076 1.00 0.00 H new ATOM 0 HG21 VAL A 66 9.346 0.948 5.797 1.00 0.00 H new ATOM 0 HG22 VAL A 66 10.485 -0.400 5.569 1.00 0.00 H new ATOM 0 HG23 VAL A 66 9.013 -0.302 4.574 1.00 0.00 H new ATOM 926 N PHE A 67 6.738 -2.971 5.113 1.00 0.00 N ATOM 927 CA PHE A 67 5.908 -3.269 3.951 1.00 0.00 C ATOM 928 C PHE A 67 5.249 -2.002 3.414 1.00 0.00 C ATOM 929 O PHE A 67 4.619 -1.253 4.160 1.00 0.00 O ATOM 930 CB PHE A 67 4.837 -4.300 4.314 1.00 0.00 C ATOM 931 CG PHE A 67 5.346 -5.714 4.326 1.00 0.00 C ATOM 932 CD1 PHE A 67 5.356 -6.470 3.166 1.00 0.00 C ATOM 933 CD2 PHE A 67 5.814 -6.285 5.498 1.00 0.00 C ATOM 934 CE1 PHE A 67 5.823 -7.771 3.175 1.00 0.00 C ATOM 935 CE2 PHE A 67 6.282 -7.586 5.514 1.00 0.00 C ATOM 936 CZ PHE A 67 6.287 -8.329 4.350 1.00 0.00 C ATOM 0 H PHE A 67 6.236 -2.968 6.001 1.00 0.00 H new ATOM 0 HA PHE A 67 6.550 -3.681 3.173 1.00 0.00 H new ATOM 0 HB2 PHE A 67 4.431 -4.060 5.297 1.00 0.00 H new ATOM 0 HB3 PHE A 67 4.015 -4.224 3.602 1.00 0.00 H new ATOM 0 HD1 PHE A 67 4.995 -6.038 2.244 1.00 0.00 H new ATOM 0 HD2 PHE A 67 5.813 -5.707 6.410 1.00 0.00 H new ATOM 0 HE1 PHE A 67 5.825 -8.351 2.264 1.00 0.00 H new ATOM 0 HE2 PHE A 67 6.643 -8.020 6.435 1.00 0.00 H new ATOM 0 HZ PHE A 67 6.653 -9.345 4.359 1.00 0.00 H new ATOM 946 N VAL A 68 5.401 -1.769 2.114 1.00 0.00 N ATOM 947 CA VAL A 68 4.821 -0.594 1.476 1.00 0.00 C ATOM 948 C VAL A 68 4.004 -0.982 0.248 1.00 0.00 C ATOM 949 O VAL A 68 3.960 -2.150 -0.138 1.00 0.00 O ATOM 950 CB VAL A 68 5.909 0.413 1.058 1.00 0.00 C ATOM 951 CG1 VAL A 68 6.759 0.808 2.256 1.00 0.00 C ATOM 952 CG2 VAL A 68 6.773 -0.168 -0.052 1.00 0.00 C ATOM 0 H VAL A 68 5.921 -2.379 1.483 1.00 0.00 H new ATOM 0 HA VAL A 68 4.167 -0.126 2.211 1.00 0.00 H new ATOM 0 HB VAL A 68 5.423 1.311 0.677 1.00 0.00 H new ATOM 0 HG11 VAL A 68 7.522 1.520 1.942 1.00 0.00 H new ATOM 0 HG12 VAL A 68 6.126 1.266 3.016 1.00 0.00 H new ATOM 0 HG13 VAL A 68 7.239 -0.079 2.670 1.00 0.00 H new ATOM 0 HG21 VAL A 68 7.537 0.556 -0.336 1.00 0.00 H new ATOM 0 HG22 VAL A 68 7.252 -1.081 0.300 1.00 0.00 H new ATOM 0 HG23 VAL A 68 6.150 -0.396 -0.917 1.00 0.00 H new ATOM 962 N CYS A 69 3.360 0.006 -0.364 1.00 0.00 N ATOM 963 CA CYS A 69 2.544 -0.230 -1.549 1.00 0.00 C ATOM 964 C CYS A 69 3.375 -0.079 -2.820 1.00 0.00 C ATOM 965 O CYS A 69 4.311 0.718 -2.871 1.00 0.00 O ATOM 966 CB CYS A 69 1.362 0.740 -1.581 1.00 0.00 C ATOM 967 SG CYS A 69 1.830 2.473 -1.894 1.00 0.00 S ATOM 0 H CYS A 69 3.388 0.979 -0.058 1.00 0.00 H new ATOM 0 HA CYS A 69 2.166 -1.251 -1.502 1.00 0.00 H new ATOM 0 HB2 CYS A 69 0.663 0.419 -2.353 1.00 0.00 H new ATOM 0 HB3 CYS A 69 0.834 0.684 -0.629 1.00 0.00 H new ATOM 0 HG CYS A 69 0.859 3.257 -1.531 1.00 0.00 H new ATOM 972 N ALA A 70 3.025 -0.851 -3.844 1.00 0.00 N ATOM 973 CA ALA A 70 3.736 -0.802 -5.115 1.00 0.00 C ATOM 974 C ALA A 70 4.091 0.633 -5.491 1.00 0.00 C ATOM 975 O ALA A 70 5.252 0.948 -5.748 1.00 0.00 O ATOM 976 CB ALA A 70 2.901 -1.446 -6.212 1.00 0.00 C ATOM 0 H ALA A 70 2.253 -1.518 -3.818 1.00 0.00 H new ATOM 0 HA ALA A 70 4.665 -1.361 -5.005 1.00 0.00 H new ATOM 0 HB1 ALA A 70 3.444 -1.402 -7.156 1.00 0.00 H new ATOM 0 HB2 ALA A 70 2.703 -2.487 -5.955 1.00 0.00 H new ATOM 0 HB3 ALA A 70 1.957 -0.911 -6.312 1.00 0.00 H new ATOM 982 N SER A 71 3.082 1.498 -5.522 1.00 0.00 N ATOM 983 CA SER A 71 3.287 2.899 -5.871 1.00 0.00 C ATOM 984 C SER A 71 4.524 3.457 -5.174 1.00 0.00 C ATOM 985 O SER A 71 5.324 4.171 -5.779 1.00 0.00 O ATOM 986 CB SER A 71 2.057 3.726 -5.493 1.00 0.00 C ATOM 987 OG SER A 71 1.965 4.896 -6.288 1.00 0.00 O ATOM 0 H SER A 71 2.115 1.253 -5.310 1.00 0.00 H new ATOM 0 HA SER A 71 3.440 2.961 -6.948 1.00 0.00 H new ATOM 0 HB2 SER A 71 1.157 3.124 -5.620 1.00 0.00 H new ATOM 0 HB3 SER A 71 2.110 4.001 -4.440 1.00 0.00 H new ATOM 0 HG SER A 71 1.170 5.406 -6.028 1.00 0.00 H new ATOM 993 N CYS A 72 4.673 3.127 -3.895 1.00 0.00 N ATOM 994 CA CYS A 72 5.811 3.595 -3.112 1.00 0.00 C ATOM 995 C CYS A 72 7.048 2.745 -3.389 1.00 0.00 C ATOM 996 O CYS A 72 8.053 3.241 -3.895 1.00 0.00 O ATOM 997 CB CYS A 72 5.478 3.559 -1.619 1.00 0.00 C ATOM 998 SG CYS A 72 4.260 4.810 -1.099 1.00 0.00 S ATOM 0 H CYS A 72 4.020 2.537 -3.379 1.00 0.00 H new ATOM 0 HA CYS A 72 6.025 4.623 -3.405 1.00 0.00 H new ATOM 0 HB2 CYS A 72 5.097 2.569 -1.366 1.00 0.00 H new ATOM 0 HB3 CYS A 72 6.396 3.702 -1.049 1.00 0.00 H new ATOM 0 HG CYS A 72 3.059 4.339 -1.258 1.00 0.00 H new ATOM 1003 N ASN A 73 6.965 1.462 -3.054 1.00 0.00 N ATOM 1004 CA ASN A 73 8.077 0.543 -3.266 1.00 0.00 C ATOM 1005 C ASN A 73 8.816 0.873 -4.560 1.00 0.00 C ATOM 1006 O ASN A 73 10.045 0.845 -4.607 1.00 0.00 O ATOM 1007 CB ASN A 73 7.572 -0.901 -3.308 1.00 0.00 C ATOM 1008 CG ASN A 73 8.657 -1.882 -3.708 1.00 0.00 C ATOM 1009 OD1 ASN A 73 9.433 -2.341 -2.871 1.00 0.00 O ATOM 1010 ND2 ASN A 73 8.716 -2.207 -4.995 1.00 0.00 N ATOM 0 H ASN A 73 6.139 1.035 -2.635 1.00 0.00 H new ATOM 0 HA ASN A 73 8.771 0.654 -2.433 1.00 0.00 H new ATOM 0 HB2 ASN A 73 7.182 -1.175 -2.328 1.00 0.00 H new ATOM 0 HB3 ASN A 73 6.743 -0.973 -4.013 1.00 0.00 H new ATOM 0 HD21 ASN A 73 9.426 -2.862 -5.324 1.00 0.00 H new ATOM 0 HD22 ASN A 73 8.052 -1.802 -5.654 1.00 0.00 H new ATOM 1017 N GLN A 74 8.057 1.185 -5.605 1.00 0.00 N ATOM 1018 CA GLN A 74 8.641 1.520 -6.899 1.00 0.00 C ATOM 1019 C GLN A 74 9.456 2.806 -6.811 1.00 0.00 C ATOM 1020 O GLN A 74 10.567 2.887 -7.338 1.00 0.00 O ATOM 1021 CB GLN A 74 7.543 1.670 -7.954 1.00 0.00 C ATOM 1022 CG GLN A 74 6.856 0.360 -8.307 1.00 0.00 C ATOM 1023 CD GLN A 74 7.674 -0.489 -9.260 1.00 0.00 C ATOM 1024 OE1 GLN A 74 7.704 -0.237 -10.465 1.00 0.00 O ATOM 1025 NE2 GLN A 74 8.344 -1.503 -8.724 1.00 0.00 N ATOM 0 H GLN A 74 7.038 1.213 -5.582 1.00 0.00 H new ATOM 0 HA GLN A 74 9.307 0.708 -7.190 1.00 0.00 H new ATOM 0 HB2 GLN A 74 6.796 2.376 -7.591 1.00 0.00 H new ATOM 0 HB3 GLN A 74 7.975 2.099 -8.858 1.00 0.00 H new ATOM 0 HG2 GLN A 74 6.667 -0.205 -7.394 1.00 0.00 H new ATOM 0 HG3 GLN A 74 5.886 0.572 -8.757 1.00 0.00 H new ATOM 0 HE21 GLN A 74 8.291 -1.676 -7.720 1.00 0.00 H new ATOM 0 HE22 GLN A 74 8.912 -2.109 -9.316 1.00 0.00 H new ATOM 1034 N THR A 75 8.899 3.811 -6.142 1.00 0.00 N ATOM 1035 CA THR A 75 9.574 5.093 -5.987 1.00 0.00 C ATOM 1036 C THR A 75 10.780 4.971 -5.063 1.00 0.00 C ATOM 1037 O THR A 75 11.876 5.427 -5.392 1.00 0.00 O ATOM 1038 CB THR A 75 8.620 6.166 -5.428 1.00 0.00 C ATOM 1039 OG1 THR A 75 7.478 6.299 -6.283 1.00 0.00 O ATOM 1040 CG2 THR A 75 9.327 7.507 -5.305 1.00 0.00 C ATOM 0 H THR A 75 7.982 3.761 -5.699 1.00 0.00 H new ATOM 0 HA THR A 75 9.909 5.396 -6.979 1.00 0.00 H new ATOM 0 HB THR A 75 8.296 5.852 -4.436 1.00 0.00 H new ATOM 0 HG1 THR A 75 6.823 5.603 -6.065 1.00 0.00 H new ATOM 0 HG21 THR A 75 8.634 8.249 -4.908 1.00 0.00 H new ATOM 0 HG22 THR A 75 10.178 7.409 -4.631 1.00 0.00 H new ATOM 0 HG23 THR A 75 9.676 7.826 -6.287 1.00 0.00 H new ATOM 1048 N LEU A 76 10.572 4.354 -3.905 1.00 0.00 N ATOM 1049 CA LEU A 76 11.644 4.171 -2.932 1.00 0.00 C ATOM 1050 C LEU A 76 12.801 3.384 -3.538 1.00 0.00 C ATOM 1051 O LEU A 76 13.948 3.831 -3.516 1.00 0.00 O ATOM 1052 CB LEU A 76 11.116 3.449 -1.691 1.00 0.00 C ATOM 1053 CG LEU A 76 9.937 4.113 -0.979 1.00 0.00 C ATOM 1054 CD1 LEU A 76 9.425 3.227 0.146 1.00 0.00 C ATOM 1055 CD2 LEU A 76 10.338 5.480 -0.444 1.00 0.00 C ATOM 0 H LEU A 76 9.671 3.972 -3.617 1.00 0.00 H new ATOM 0 HA LEU A 76 12.011 5.156 -2.643 1.00 0.00 H new ATOM 0 HB2 LEU A 76 10.819 2.441 -1.981 1.00 0.00 H new ATOM 0 HB3 LEU A 76 11.935 3.348 -0.978 1.00 0.00 H new ATOM 0 HG LEU A 76 9.132 4.250 -1.701 1.00 0.00 H new ATOM 0 HD11 LEU A 76 8.586 3.716 0.641 1.00 0.00 H new ATOM 0 HD12 LEU A 76 9.098 2.271 -0.264 1.00 0.00 H new ATOM 0 HD13 LEU A 76 10.224 3.058 0.868 1.00 0.00 H new ATOM 0 HD21 LEU A 76 9.487 5.938 0.060 1.00 0.00 H new ATOM 0 HD22 LEU A 76 11.160 5.367 0.263 1.00 0.00 H new ATOM 0 HD23 LEU A 76 10.655 6.116 -1.271 1.00 0.00 H new