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= -0.181 USER MOD Set 1.2: A 35 ASN : amide:sc= 0.438 K(o=-5.7,f=-7.1) USER MOD Set 1.3: A 36 CYS SG : rot 148:sc= -2.91! USER MOD Set 1.4: A 38 ASN :FLIP amide:sc= -3.19! C(o=-8.4!,f=-5.7!) USER MOD Set 1.5: A 69 CYS SG : rot -162:sc= -1.38! USER MOD Set 1.6: A 72 CYS SG : rot 87:sc= 1.5 USER MOD Set 2.1: A 16 ASN :FLIP amide:sc= 0.0812 F(o=-0.33,f=0.18) USER MOD Set 2.2: A 23 THR OG1 : rot -63:sc= 0.0979 USER MOD Set 3.1: A 17 CYS SG : rot 159:sc= -0.95 USER MOD Set 3.2: A 20 CYS SG : rot -44:sc= -0.0964 USER MOD Set 3.3: A 41 CYS SG : rot -139:sc= 2.25 USER MOD Set 3.4: A 44 CYS SG : rot 85:sc= 0.556 USER MOD Single : A 18 THR OG1 : rot 83:sc= 1.25 USER MOD Single : A 21 SER OG : rot 1:sc= 0.0487 USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 34 SER OG : rot 98:sc= 0.174 USER MOD Single : A 39 SER OG : rot 180:sc= 0.0207 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 45 CYS SG : rot -50:sc= -0.329 USER MOD Single : A 46 SER OG : rot 63:sc= 0.677 USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 LYS NZ :NH3+ -143:sc= -2.21 (180deg=-2.89!) USER MOD Single : A 65 THR OG1 : rot -32:sc= 0.103 USER MOD Single : A 71 SER OG : rot 180:sc= 0 USER MOD Single : A 73 ASN : amide:sc= -2.79 K(o=-2.8,f=-7.2!) USER MOD Single : A 74 GLN : amide:sc= -0.78 K(o=-0.78,f=-4.2!) USER MOD Single : A 75 THR OG1 : rot 82:sc= 0.408 USER MOD ----------------------------------------------------------------- ATOM 194 N ASN A 16 -11.737 1.366 -0.850 1.00 0.00 N ATOM 195 CA ASN A 16 -11.050 0.380 -1.676 1.00 0.00 C ATOM 196 C ASN A 16 -9.562 0.700 -1.780 1.00 0.00 C ATOM 197 O ASN A 16 -9.113 1.763 -1.351 1.00 0.00 O ATOM 198 CB ASN A 16 -11.672 0.333 -3.073 1.00 0.00 C ATOM 199 CG ASN A 16 -13.147 0.686 -3.062 1.00 0.00 C ATOM 200 OD1 ASN A 16 -13.912 0.001 -2.220 1.00 0.00 O flip ATOM 201 ND2 ASN A 16 -13.592 1.564 -3.802 1.00 0.00 N flip ATOM 0 HA ASN A 16 -11.161 -0.596 -1.203 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -11.141 1.024 -3.728 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -11.543 -0.665 -3.492 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -12.966 2.065 -4.433 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -14.586 1.791 -3.784 1.00 0.00 H new ATOM 208 N CYS A 17 -8.802 -0.228 -2.352 1.00 0.00 N ATOM 209 CA CYS A 17 -7.364 -0.047 -2.513 1.00 0.00 C ATOM 210 C CYS A 17 -7.060 1.243 -3.269 1.00 0.00 C ATOM 211 O CYS A 17 -7.910 1.772 -3.986 1.00 0.00 O ATOM 212 CB CYS A 17 -6.759 -1.240 -3.254 1.00 0.00 C ATOM 213 SG CYS A 17 -4.937 -1.249 -3.286 1.00 0.00 S ATOM 0 H CYS A 17 -9.158 -1.113 -2.712 1.00 0.00 H new ATOM 0 HA CYS A 17 -6.918 0.020 -1.521 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -7.108 -2.160 -2.785 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -7.130 -1.244 -4.279 1.00 0.00 H new ATOM 0 HG CYS A 17 -4.513 -2.455 -3.524 1.00 0.00 H new ATOM 218 N THR A 18 -5.840 1.746 -3.103 1.00 0.00 N ATOM 219 CA THR A 18 -5.423 2.974 -3.768 1.00 0.00 C ATOM 220 C THR A 18 -4.632 2.671 -5.036 1.00 0.00 C ATOM 221 O THR A 18 -4.106 3.577 -5.682 1.00 0.00 O ATOM 222 CB THR A 18 -4.565 3.853 -2.839 1.00 0.00 C ATOM 223 OG1 THR A 18 -5.077 3.799 -1.503 1.00 0.00 O ATOM 224 CG2 THR A 18 -4.546 5.295 -3.322 1.00 0.00 C ATOM 0 H THR A 18 -5.124 1.321 -2.514 1.00 0.00 H new ATOM 0 HA THR A 18 -6.332 3.516 -4.030 1.00 0.00 H new ATOM 0 HB THR A 18 -3.545 3.469 -2.853 1.00 0.00 H new ATOM 0 HG1 THR A 18 -4.731 3.000 -1.052 1.00 0.00 H new ATOM 0 HG21 THR A 18 -3.934 5.896 -2.650 1.00 0.00 H new ATOM 0 HG22 THR A 18 -4.128 5.336 -4.328 1.00 0.00 H new ATOM 0 HG23 THR A 18 -5.563 5.688 -3.335 1.00 0.00 H new ATOM 232 N GLY A 19 -4.553 1.391 -5.387 1.00 0.00 N ATOM 233 CA GLY A 19 -3.824 0.993 -6.577 1.00 0.00 C ATOM 234 C GLY A 19 -4.684 0.208 -7.548 1.00 0.00 C ATOM 235 O GLY A 19 -4.819 0.584 -8.713 1.00 0.00 O ATOM 0 H GLY A 19 -4.980 0.623 -4.869 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -3.436 1.881 -7.076 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -2.964 0.389 -6.288 1.00 0.00 H new ATOM 239 N CYS A 20 -5.268 -0.885 -7.069 1.00 0.00 N ATOM 240 CA CYS A 20 -6.118 -1.727 -7.902 1.00 0.00 C ATOM 241 C CYS A 20 -7.592 -1.499 -7.580 1.00 0.00 C ATOM 242 O CYS A 20 -8.462 -2.223 -8.062 1.00 0.00 O ATOM 243 CB CYS A 20 -5.763 -3.202 -7.704 1.00 0.00 C ATOM 244 SG CYS A 20 -6.092 -3.826 -6.025 1.00 0.00 S ATOM 0 H CYS A 20 -5.168 -1.209 -6.107 1.00 0.00 H new ATOM 0 HA CYS A 20 -5.946 -1.456 -8.944 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -6.328 -3.800 -8.419 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -4.707 -3.344 -7.933 1.00 0.00 H new ATOM 0 HG CYS A 20 -5.677 -2.958 -5.150 1.00 0.00 H new ATOM 249 N SER A 21 -7.864 -0.488 -6.761 1.00 0.00 N ATOM 250 CA SER A 21 -9.231 -0.166 -6.371 1.00 0.00 C ATOM 251 C SER A 21 -10.044 -1.437 -6.144 1.00 0.00 C ATOM 252 O SER A 21 -11.202 -1.527 -6.551 1.00 0.00 O ATOM 253 CB SER A 21 -9.900 0.696 -7.443 1.00 0.00 C ATOM 254 OG SER A 21 -9.989 0.001 -8.675 1.00 0.00 O ATOM 0 H SER A 21 -7.155 0.122 -6.355 1.00 0.00 H new ATOM 0 HA SER A 21 -9.194 0.393 -5.436 1.00 0.00 H new ATOM 0 HB2 SER A 21 -10.898 0.984 -7.112 1.00 0.00 H new ATOM 0 HB3 SER A 21 -9.332 1.616 -7.581 1.00 0.00 H new ATOM 0 HG SER A 21 -9.606 -0.895 -8.573 1.00 0.00 H new ATOM 260 N ALA A 22 -9.428 -2.418 -5.492 1.00 0.00 N ATOM 261 CA ALA A 22 -10.094 -3.683 -5.209 1.00 0.00 C ATOM 262 C ALA A 22 -10.679 -3.693 -3.800 1.00 0.00 C ATOM 263 O ALA A 22 -9.964 -3.909 -2.821 1.00 0.00 O ATOM 264 CB ALA A 22 -9.124 -4.842 -5.387 1.00 0.00 C ATOM 0 H ALA A 22 -8.469 -2.361 -5.150 1.00 0.00 H new ATOM 0 HA ALA A 22 -10.915 -3.798 -5.916 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -9.635 -5.780 -5.172 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -8.757 -4.855 -6.413 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -8.284 -4.722 -4.703 1.00 0.00 H new ATOM 270 N THR A 23 -11.983 -3.455 -3.704 1.00 0.00 N ATOM 271 CA THR A 23 -12.663 -3.435 -2.415 1.00 0.00 C ATOM 272 C THR A 23 -12.126 -4.523 -1.493 1.00 0.00 C ATOM 273 O THR A 23 -11.727 -5.595 -1.947 1.00 0.00 O ATOM 274 CB THR A 23 -14.184 -3.621 -2.579 1.00 0.00 C ATOM 275 OG1 THR A 23 -14.673 -2.765 -3.617 1.00 0.00 O ATOM 276 CG2 THR A 23 -14.910 -3.315 -1.278 1.00 0.00 C ATOM 0 H THR A 23 -12.590 -3.273 -4.504 1.00 0.00 H new ATOM 0 HA THR A 23 -12.470 -2.459 -1.971 1.00 0.00 H new ATOM 0 HB THR A 23 -14.374 -4.660 -2.846 1.00 0.00 H new ATOM 0 HG1 THR A 23 -14.526 -1.829 -3.366 1.00 0.00 H new ATOM 0 HG21 THR A 23 -15.982 -3.453 -1.418 1.00 0.00 H new ATOM 0 HG22 THR A 23 -14.557 -3.988 -0.497 1.00 0.00 H new ATOM 0 HG23 THR A 23 -14.712 -2.284 -0.985 1.00 0.00 H new ATOM 394 N ARG A 30 -7.801 -4.879 4.912 1.00 0.00 N ATOM 395 CA ARG A 30 -7.259 -3.593 4.492 1.00 0.00 C ATOM 396 C ARG A 30 -5.882 -3.356 5.105 1.00 0.00 C ATOM 397 O ARG A 30 -5.754 -3.169 6.315 1.00 0.00 O ATOM 398 CB ARG A 30 -8.208 -2.461 4.891 1.00 0.00 C ATOM 399 CG ARG A 30 -8.137 -1.254 3.969 1.00 0.00 C ATOM 400 CD ARG A 30 -9.474 -0.534 3.891 1.00 0.00 C ATOM 401 NE ARG A 30 -9.677 0.367 5.023 1.00 0.00 N ATOM 402 CZ ARG A 30 -10.531 1.385 5.009 1.00 0.00 C ATOM 403 NH1 ARG A 30 -11.257 1.629 3.927 1.00 0.00 N ATOM 404 NH2 ARG A 30 -10.659 2.159 6.078 1.00 0.00 N ATOM 0 HA ARG A 30 -7.157 -3.608 3.407 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -9.230 -2.841 4.900 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -7.976 -2.145 5.908 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -7.372 -0.565 4.327 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -7.836 -1.574 2.971 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -9.526 0.034 2.962 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -10.280 -1.268 3.862 1.00 0.00 H new ATOM 0 HE ARG A 30 -9.133 0.206 5.871 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -11.161 1.035 3.104 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -11.912 2.411 3.918 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -10.102 1.973 6.912 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -11.315 2.940 6.066 1.00 0.00 H new ATOM 418 N ARG A 31 -4.854 -3.367 4.262 1.00 0.00 N ATOM 419 CA ARG A 31 -3.487 -3.156 4.722 1.00 0.00 C ATOM 420 C ARG A 31 -3.135 -1.672 4.716 1.00 0.00 C ATOM 421 O ARG A 31 -3.700 -0.892 3.949 1.00 0.00 O ATOM 422 CB ARG A 31 -2.505 -3.928 3.839 1.00 0.00 C ATOM 423 CG ARG A 31 -2.224 -5.339 4.330 1.00 0.00 C ATOM 424 CD ARG A 31 -1.599 -6.194 3.238 1.00 0.00 C ATOM 425 NE ARG A 31 -0.142 -6.089 3.227 1.00 0.00 N ATOM 426 CZ ARG A 31 0.631 -6.487 4.231 1.00 0.00 C ATOM 427 NH1 ARG A 31 0.089 -7.014 5.321 1.00 0.00 N ATOM 428 NH2 ARG A 31 1.949 -6.359 4.147 1.00 0.00 N ATOM 0 H ARG A 31 -4.942 -3.520 3.257 1.00 0.00 H new ATOM 0 HA ARG A 31 -3.413 -3.525 5.745 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -2.903 -3.978 2.825 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -1.566 -3.377 3.787 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -1.556 -5.300 5.190 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -3.152 -5.800 4.668 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -1.886 -7.235 3.384 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -1.992 -5.888 2.268 1.00 0.00 H new ATOM 0 HE ARG A 31 0.306 -5.688 2.403 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -0.924 -7.114 5.390 1.00 0.00 H new ATOM 0 HH12 ARG A 31 0.685 -7.319 6.091 1.00 0.00 H new ATOM 0 HH21 ARG A 31 2.370 -5.954 3.311 1.00 0.00 H new ATOM 0 HH22 ARG A 31 2.541 -6.665 4.919 1.00 0.00 H new ATOM 442 N SER A 32 -2.197 -1.288 5.576 1.00 0.00 N ATOM 443 CA SER A 32 -1.772 0.104 5.673 1.00 0.00 C ATOM 444 C SER A 32 -0.293 0.246 5.327 1.00 0.00 C ATOM 445 O SER A 32 0.566 -0.374 5.955 1.00 0.00 O ATOM 446 CB SER A 32 -2.032 0.642 7.081 1.00 0.00 C ATOM 447 OG SER A 32 -3.421 0.719 7.349 1.00 0.00 O ATOM 0 H SER A 32 -1.717 -1.921 6.216 1.00 0.00 H new ATOM 0 HA SER A 32 -2.352 0.686 4.957 1.00 0.00 H new ATOM 0 HB2 SER A 32 -1.552 -0.005 7.815 1.00 0.00 H new ATOM 0 HB3 SER A 32 -1.583 1.630 7.185 1.00 0.00 H new ATOM 0 HG SER A 32 -3.561 1.064 8.256 1.00 0.00 H new ATOM 453 N CYS A 33 -0.002 1.066 4.322 1.00 0.00 N ATOM 454 CA CYS A 33 1.372 1.290 3.891 1.00 0.00 C ATOM 455 C CYS A 33 2.226 1.810 5.043 1.00 0.00 C ATOM 456 O CYS A 33 1.704 2.259 6.064 1.00 0.00 O ATOM 457 CB CYS A 33 1.407 2.284 2.727 1.00 0.00 C ATOM 458 SG CYS A 33 3.047 2.466 1.955 1.00 0.00 S ATOM 0 H CYS A 33 -0.700 1.586 3.791 1.00 0.00 H new ATOM 0 HA CYS A 33 1.783 0.336 3.560 1.00 0.00 H new ATOM 0 HB2 CYS A 33 0.693 1.964 1.968 1.00 0.00 H new ATOM 0 HB3 CYS A 33 1.075 3.259 3.085 1.00 0.00 H new ATOM 0 HG CYS A 33 3.073 3.553 1.243 1.00 0.00 H new ATOM 463 N SER A 34 3.543 1.746 4.873 1.00 0.00 N ATOM 464 CA SER A 34 4.470 2.206 5.900 1.00 0.00 C ATOM 465 C SER A 34 5.046 3.572 5.539 1.00 0.00 C ATOM 466 O SER A 34 5.350 4.380 6.415 1.00 0.00 O ATOM 467 CB SER A 34 5.604 1.195 6.083 1.00 0.00 C ATOM 468 OG SER A 34 5.206 0.131 6.930 1.00 0.00 O ATOM 0 H SER A 34 3.992 1.380 4.033 1.00 0.00 H new ATOM 0 HA SER A 34 3.920 2.298 6.836 1.00 0.00 H new ATOM 0 HB2 SER A 34 5.903 0.799 5.112 1.00 0.00 H new ATOM 0 HB3 SER A 34 6.476 1.694 6.506 1.00 0.00 H new ATOM 0 HG SER A 34 4.929 -0.635 6.385 1.00 0.00 H new ATOM 474 N ASN A 35 5.191 3.822 4.242 1.00 0.00 N ATOM 475 CA ASN A 35 5.731 5.090 3.764 1.00 0.00 C ATOM 476 C ASN A 35 4.630 6.140 3.646 1.00 0.00 C ATOM 477 O ASN A 35 4.530 7.046 4.473 1.00 0.00 O ATOM 478 CB ASN A 35 6.415 4.898 2.409 1.00 0.00 C ATOM 479 CG ASN A 35 6.817 6.215 1.773 1.00 0.00 C ATOM 480 OD1 ASN A 35 7.301 7.122 2.450 1.00 0.00 O ATOM 481 ND2 ASN A 35 6.617 6.326 0.465 1.00 0.00 N ATOM 0 H ASN A 35 4.942 3.164 3.503 1.00 0.00 H new ATOM 0 HA ASN A 35 6.466 5.440 4.489 1.00 0.00 H new ATOM 0 HB2 ASN A 35 7.300 4.274 2.537 1.00 0.00 H new ATOM 0 HB3 ASN A 35 5.742 4.364 1.738 1.00 0.00 H new ATOM 0 HD21 ASN A 35 6.867 7.189 -0.018 1.00 0.00 H new ATOM 0 HD22 ASN A 35 6.213 5.548 -0.057 1.00 0.00 H new ATOM 488 N CYS A 36 3.804 6.010 2.613 1.00 0.00 N ATOM 489 CA CYS A 36 2.710 6.946 2.386 1.00 0.00 C ATOM 490 C CYS A 36 1.657 6.829 3.484 1.00 0.00 C ATOM 491 O CYS A 36 1.049 7.821 3.885 1.00 0.00 O ATOM 492 CB CYS A 36 2.069 6.692 1.020 1.00 0.00 C ATOM 493 SG CYS A 36 1.084 5.161 0.934 1.00 0.00 S ATOM 0 H CYS A 36 3.872 5.265 1.920 1.00 0.00 H new ATOM 0 HA CYS A 36 3.119 7.956 2.406 1.00 0.00 H new ATOM 0 HB2 CYS A 36 1.429 7.538 0.768 1.00 0.00 H new ATOM 0 HB3 CYS A 36 2.854 6.650 0.265 1.00 0.00 H new ATOM 0 HG CYS A 36 0.098 5.326 0.103 1.00 0.00 H new ATOM 498 N GLY A 37 1.447 5.608 3.967 1.00 0.00 N ATOM 499 CA GLY A 37 0.467 5.383 5.014 1.00 0.00 C ATOM 500 C GLY A 37 -0.953 5.365 4.486 1.00 0.00 C ATOM 501 O GLY A 37 -1.872 5.855 5.140 1.00 0.00 O ATOM 0 H GLY A 37 1.938 4.771 3.652 1.00 0.00 H new ATOM 0 HA2 GLY A 37 0.679 4.435 5.508 1.00 0.00 H new ATOM 0 HA3 GLY A 37 0.561 6.164 5.769 1.00 0.00 H new ATOM 505 N ASN A 38 -1.133 4.800 3.296 1.00 0.00 N ATOM 506 CA ASN A 38 -2.452 4.723 2.678 1.00 0.00 C ATOM 507 C ASN A 38 -2.998 3.299 2.737 1.00 0.00 C ATOM 508 O ASN A 38 -2.304 2.375 3.161 1.00 0.00 O ATOM 509 CB ASN A 38 -2.386 5.196 1.225 1.00 0.00 C ATOM 510 CG ASN A 38 -1.627 6.501 1.075 1.00 0.00 C ATOM 511 OD1 ASN A 38 -1.064 6.725 -0.106 1.00 0.00 O flip ATOM 512 ND2 ASN A 38 -1.550 7.297 2.011 1.00 0.00 N flip ATOM 0 H ASN A 38 -0.382 4.389 2.741 1.00 0.00 H new ATOM 0 HA ASN A 38 -3.125 5.375 3.235 1.00 0.00 H new ATOM 0 HB2 ASN A 38 -1.907 4.428 0.617 1.00 0.00 H new ATOM 0 HB3 ASN A 38 -3.398 5.321 0.840 1.00 0.00 H new ATOM 0 HD21 ASN A 38 -1.999 7.082 2.901 1.00 0.00 H new ATOM 0 HD22 ASN A 38 -1.037 8.171 1.896 1.00 0.00 H new ATOM 519 N SER A 39 -4.245 3.131 2.309 1.00 0.00 N ATOM 520 CA SER A 39 -4.885 1.821 2.316 1.00 0.00 C ATOM 521 C SER A 39 -4.552 1.047 1.044 1.00 0.00 C ATOM 522 O SER A 39 -4.571 1.600 -0.056 1.00 0.00 O ATOM 523 CB SER A 39 -6.402 1.972 2.452 1.00 0.00 C ATOM 524 OG SER A 39 -6.892 2.988 1.595 1.00 0.00 O ATOM 0 H SER A 39 -4.832 3.885 1.953 1.00 0.00 H new ATOM 0 HA SER A 39 -4.504 1.262 3.171 1.00 0.00 H new ATOM 0 HB2 SER A 39 -6.888 1.026 2.214 1.00 0.00 H new ATOM 0 HB3 SER A 39 -6.656 2.210 3.485 1.00 0.00 H new ATOM 0 HG SER A 39 -7.863 3.064 1.699 1.00 0.00 H new ATOM 530 N PHE A 40 -4.248 -0.236 1.203 1.00 0.00 N ATOM 531 CA PHE A 40 -3.909 -1.088 0.068 1.00 0.00 C ATOM 532 C PHE A 40 -4.335 -2.530 0.325 1.00 0.00 C ATOM 533 O PHE A 40 -4.598 -2.919 1.463 1.00 0.00 O ATOM 534 CB PHE A 40 -2.406 -1.029 -0.210 1.00 0.00 C ATOM 535 CG PHE A 40 -1.943 0.302 -0.729 1.00 0.00 C ATOM 536 CD1 PHE A 40 -2.128 0.644 -2.059 1.00 0.00 C ATOM 537 CD2 PHE A 40 -1.324 1.212 0.113 1.00 0.00 C ATOM 538 CE1 PHE A 40 -1.704 1.869 -2.540 1.00 0.00 C ATOM 539 CE2 PHE A 40 -0.898 2.438 -0.362 1.00 0.00 C ATOM 540 CZ PHE A 40 -1.088 2.766 -1.691 1.00 0.00 C ATOM 0 H PHE A 40 -4.229 -0.709 2.106 1.00 0.00 H new ATOM 0 HA PHE A 40 -4.447 -0.719 -0.805 1.00 0.00 H new ATOM 0 HB2 PHE A 40 -1.866 -1.260 0.708 1.00 0.00 H new ATOM 0 HB3 PHE A 40 -2.148 -1.802 -0.934 1.00 0.00 H new ATOM 0 HD1 PHE A 40 -2.609 -0.054 -2.728 1.00 0.00 H new ATOM 0 HD2 PHE A 40 -1.173 0.960 1.152 1.00 0.00 H new ATOM 0 HE1 PHE A 40 -1.855 2.124 -3.579 1.00 0.00 H new ATOM 0 HE2 PHE A 40 -0.417 3.139 0.305 1.00 0.00 H new ATOM 0 HZ PHE A 40 -0.755 3.723 -2.065 1.00 0.00 H new ATOM 550 N CYS A 41 -4.401 -3.320 -0.742 1.00 0.00 N ATOM 551 CA CYS A 41 -4.795 -4.720 -0.634 1.00 0.00 C ATOM 552 C CYS A 41 -3.609 -5.589 -0.225 1.00 0.00 C ATOM 553 O CYS A 41 -2.520 -5.083 0.045 1.00 0.00 O ATOM 554 CB CYS A 41 -5.367 -5.213 -1.965 1.00 0.00 C ATOM 555 SG CYS A 41 -4.205 -5.099 -3.363 1.00 0.00 S ATOM 0 H CYS A 41 -4.187 -3.014 -1.691 1.00 0.00 H new ATOM 0 HA CYS A 41 -5.562 -4.798 0.136 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -5.681 -6.251 -1.851 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -6.260 -4.634 -2.201 1.00 0.00 H new ATOM 0 HG CYS A 41 -4.839 -4.693 -4.423 1.00 0.00 H new ATOM 560 N SER A 42 -3.831 -6.899 -0.180 1.00 0.00 N ATOM 561 CA SER A 42 -2.782 -7.838 0.200 1.00 0.00 C ATOM 562 C SER A 42 -1.928 -8.217 -1.006 1.00 0.00 C ATOM 563 O SER A 42 -1.147 -9.166 -0.954 1.00 0.00 O ATOM 564 CB SER A 42 -3.395 -9.096 0.819 1.00 0.00 C ATOM 565 OG SER A 42 -3.763 -8.872 2.170 1.00 0.00 O ATOM 0 H SER A 42 -4.727 -7.334 -0.402 1.00 0.00 H new ATOM 0 HA SER A 42 -2.143 -7.352 0.937 1.00 0.00 H new ATOM 0 HB2 SER A 42 -4.271 -9.398 0.245 1.00 0.00 H new ATOM 0 HB3 SER A 42 -2.680 -9.917 0.765 1.00 0.00 H new ATOM 0 HG SER A 42 -4.154 -9.690 2.543 1.00 0.00 H new ATOM 571 N ARG A 43 -2.084 -7.467 -2.092 1.00 0.00 N ATOM 572 CA ARG A 43 -1.329 -7.723 -3.313 1.00 0.00 C ATOM 573 C ARG A 43 -0.493 -6.507 -3.700 1.00 0.00 C ATOM 574 O ARG A 43 0.545 -6.635 -4.351 1.00 0.00 O ATOM 575 CB ARG A 43 -2.276 -8.089 -4.457 1.00 0.00 C ATOM 576 CG ARG A 43 -3.050 -9.375 -4.218 1.00 0.00 C ATOM 577 CD ARG A 43 -4.031 -9.653 -5.347 1.00 0.00 C ATOM 578 NE ARG A 43 -3.367 -10.199 -6.527 1.00 0.00 N ATOM 579 CZ ARG A 43 -3.996 -10.888 -7.472 1.00 0.00 C ATOM 580 NH1 ARG A 43 -5.299 -11.114 -7.376 1.00 0.00 N ATOM 581 NH2 ARG A 43 -3.322 -11.352 -8.517 1.00 0.00 N ATOM 0 H ARG A 43 -2.726 -6.677 -2.151 1.00 0.00 H new ATOM 0 HA ARG A 43 -0.657 -8.560 -3.125 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -2.982 -7.273 -4.608 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -1.700 -8.187 -5.377 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -2.354 -10.208 -4.126 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -3.590 -9.306 -3.274 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -4.791 -10.354 -5.002 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -4.546 -8.730 -5.615 1.00 0.00 H new ATOM 0 HE ARG A 43 -2.364 -10.043 -6.631 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -5.821 -10.758 -6.575 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -5.780 -11.644 -8.103 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -2.320 -11.180 -8.595 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -3.806 -11.881 -9.242 1.00 0.00 H new ATOM 595 N CYS A 44 -0.952 -5.327 -3.297 1.00 0.00 N ATOM 596 CA CYS A 44 -0.248 -4.087 -3.603 1.00 0.00 C ATOM 597 C CYS A 44 0.710 -3.714 -2.475 1.00 0.00 C ATOM 598 O CYS A 44 1.754 -3.104 -2.711 1.00 0.00 O ATOM 599 CB CYS A 44 -1.248 -2.952 -3.834 1.00 0.00 C ATOM 600 SG CYS A 44 -2.210 -3.110 -5.372 1.00 0.00 S ATOM 0 H CYS A 44 -1.809 -5.203 -2.758 1.00 0.00 H new ATOM 0 HA CYS A 44 0.332 -4.242 -4.513 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -1.937 -2.912 -2.990 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -0.709 -2.005 -3.851 1.00 0.00 H new ATOM 0 HG CYS A 44 -3.240 -3.875 -5.163 1.00 0.00 H new ATOM 605 N CYS A 45 0.348 -4.084 -1.252 1.00 0.00 N ATOM 606 CA CYS A 45 1.175 -3.788 -0.088 1.00 0.00 C ATOM 607 C CYS A 45 1.989 -5.010 0.326 1.00 0.00 C ATOM 608 O CYS A 45 2.200 -5.255 1.514 1.00 0.00 O ATOM 609 CB CYS A 45 0.302 -3.323 1.079 1.00 0.00 C ATOM 610 SG CYS A 45 1.236 -2.717 2.504 1.00 0.00 S ATOM 0 H CYS A 45 -0.512 -4.589 -1.041 1.00 0.00 H new ATOM 0 HA CYS A 45 1.865 -2.988 -0.358 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -0.361 -2.532 0.730 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -0.330 -4.151 1.398 1.00 0.00 H new ATOM 0 HG CYS A 45 2.146 -3.587 2.828 1.00 0.00 H new ATOM 616 N SER A 46 2.443 -5.774 -0.662 1.00 0.00 N ATOM 617 CA SER A 46 3.229 -6.974 -0.401 1.00 0.00 C ATOM 618 C SER A 46 4.690 -6.761 -0.786 1.00 0.00 C ATOM 619 O SER A 46 5.373 -7.691 -1.214 1.00 0.00 O ATOM 620 CB SER A 46 2.655 -8.163 -1.174 1.00 0.00 C ATOM 621 OG SER A 46 3.163 -8.206 -2.496 1.00 0.00 O ATOM 0 H SER A 46 2.280 -5.583 -1.651 1.00 0.00 H new ATOM 0 HA SER A 46 3.180 -7.186 0.667 1.00 0.00 H new ATOM 0 HB2 SER A 46 2.901 -9.090 -0.656 1.00 0.00 H new ATOM 0 HB3 SER A 46 1.568 -8.092 -1.201 1.00 0.00 H new ATOM 0 HG SER A 46 4.134 -8.339 -2.469 1.00 0.00 H new ATOM 627 N PHE A 47 5.162 -5.528 -0.629 1.00 0.00 N ATOM 628 CA PHE A 47 6.542 -5.191 -0.960 1.00 0.00 C ATOM 629 C PHE A 47 7.289 -4.686 0.271 1.00 0.00 C ATOM 630 O PHE A 47 6.861 -3.735 0.925 1.00 0.00 O ATOM 631 CB PHE A 47 6.579 -4.131 -2.063 1.00 0.00 C ATOM 632 CG PHE A 47 6.076 -4.627 -3.389 1.00 0.00 C ATOM 633 CD1 PHE A 47 4.722 -4.610 -3.681 1.00 0.00 C ATOM 634 CD2 PHE A 47 6.958 -5.110 -4.342 1.00 0.00 C ATOM 635 CE1 PHE A 47 4.256 -5.066 -4.900 1.00 0.00 C ATOM 636 CE2 PHE A 47 6.497 -5.566 -5.563 1.00 0.00 C ATOM 637 CZ PHE A 47 5.145 -5.545 -5.842 1.00 0.00 C ATOM 0 H PHE A 47 4.610 -4.747 -0.275 1.00 0.00 H new ATOM 0 HA PHE A 47 7.035 -6.095 -1.317 1.00 0.00 H new ATOM 0 HB2 PHE A 47 5.980 -3.275 -1.753 1.00 0.00 H new ATOM 0 HB3 PHE A 47 7.603 -3.777 -2.181 1.00 0.00 H new ATOM 0 HD1 PHE A 47 4.022 -4.236 -2.948 1.00 0.00 H new ATOM 0 HD2 PHE A 47 8.017 -5.131 -4.129 1.00 0.00 H new ATOM 0 HE1 PHE A 47 3.198 -5.048 -5.115 1.00 0.00 H new ATOM 0 HE2 PHE A 47 7.194 -5.939 -6.299 1.00 0.00 H new ATOM 0 HZ PHE A 47 4.783 -5.902 -6.795 1.00 0.00 H new ATOM 647 N LYS A 48 8.408 -5.332 0.582 1.00 0.00 N ATOM 648 CA LYS A 48 9.217 -4.950 1.734 1.00 0.00 C ATOM 649 C LYS A 48 10.359 -4.030 1.315 1.00 0.00 C ATOM 650 O LYS A 48 11.087 -4.320 0.366 1.00 0.00 O ATOM 651 CB LYS A 48 9.778 -6.196 2.424 1.00 0.00 C ATOM 652 CG LYS A 48 8.756 -6.934 3.271 1.00 0.00 C ATOM 653 CD LYS A 48 9.408 -7.622 4.458 1.00 0.00 C ATOM 654 CE LYS A 48 10.341 -8.737 4.013 1.00 0.00 C ATOM 655 NZ LYS A 48 10.507 -9.776 5.067 1.00 0.00 N ATOM 0 H LYS A 48 8.775 -6.123 0.052 1.00 0.00 H new ATOM 0 HA LYS A 48 8.578 -4.411 2.434 1.00 0.00 H new ATOM 0 HB2 LYS A 48 10.169 -6.876 1.667 1.00 0.00 H new ATOM 0 HB3 LYS A 48 10.618 -5.905 3.055 1.00 0.00 H new ATOM 0 HG2 LYS A 48 8.001 -6.232 3.626 1.00 0.00 H new ATOM 0 HG3 LYS A 48 8.241 -7.674 2.659 1.00 0.00 H new ATOM 0 HD2 LYS A 48 9.966 -6.890 5.042 1.00 0.00 H new ATOM 0 HD3 LYS A 48 8.637 -8.030 5.112 1.00 0.00 H new ATOM 0 HE2 LYS A 48 9.949 -9.199 3.107 1.00 0.00 H new ATOM 0 HE3 LYS A 48 11.315 -8.317 3.761 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 11.150 -10.518 4.725 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 10.905 -9.341 5.924 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 9.582 -10.195 5.290 1.00 0.00 H new ATOM 669 N VAL A 49 10.512 -2.920 2.031 1.00 0.00 N ATOM 670 CA VAL A 49 11.567 -1.959 1.736 1.00 0.00 C ATOM 671 C VAL A 49 12.221 -1.451 3.015 1.00 0.00 C ATOM 672 O VAL A 49 11.596 -1.374 4.073 1.00 0.00 O ATOM 673 CB VAL A 49 11.026 -0.759 0.937 1.00 0.00 C ATOM 674 CG1 VAL A 49 10.416 -1.222 -0.377 1.00 0.00 C ATOM 675 CG2 VAL A 49 10.008 0.014 1.763 1.00 0.00 C ATOM 0 H VAL A 49 9.918 -2.665 2.820 1.00 0.00 H new ATOM 0 HA VAL A 49 12.311 -2.481 1.134 1.00 0.00 H new ATOM 0 HB VAL A 49 11.858 -0.093 0.708 1.00 0.00 H new ATOM 0 HG11 VAL A 49 10.039 -0.360 -0.927 1.00 0.00 H new ATOM 0 HG12 VAL A 49 11.176 -1.729 -0.972 1.00 0.00 H new ATOM 0 HG13 VAL A 49 9.595 -1.910 -0.175 1.00 0.00 H new ATOM 0 HG21 VAL A 49 9.636 0.859 1.184 1.00 0.00 H new ATOM 0 HG22 VAL A 49 9.177 -0.642 2.023 1.00 0.00 H new ATOM 0 HG23 VAL A 49 10.481 0.379 2.674 1.00 0.00 H new ATOM 685 N PRO A 50 13.511 -1.094 2.919 1.00 0.00 N ATOM 686 CA PRO A 50 14.279 -0.585 4.060 1.00 0.00 C ATOM 687 C PRO A 50 13.825 0.805 4.490 1.00 0.00 C ATOM 688 O PRO A 50 13.839 1.748 3.698 1.00 0.00 O ATOM 689 CB PRO A 50 15.714 -0.539 3.529 1.00 0.00 C ATOM 690 CG PRO A 50 15.567 -0.405 2.053 1.00 0.00 C ATOM 691 CD PRO A 50 14.319 -1.160 1.690 1.00 0.00 C ATOM 0 HA PRO A 50 14.157 -1.210 4.945 1.00 0.00 H new ATOM 0 HB2 PRO A 50 16.265 0.302 3.950 1.00 0.00 H new ATOM 0 HB3 PRO A 50 16.263 -1.443 3.792 1.00 0.00 H new ATOM 0 HG2 PRO A 50 15.488 0.643 1.762 1.00 0.00 H new ATOM 0 HG3 PRO A 50 16.435 -0.814 1.536 1.00 0.00 H new ATOM 0 HD2 PRO A 50 13.804 -0.702 0.845 1.00 0.00 H new ATOM 0 HD3 PRO A 50 14.540 -2.190 1.409 1.00 0.00 H new ATOM 699 N LYS A 51 13.421 0.927 5.750 1.00 0.00 N ATOM 700 CA LYS A 51 12.964 2.203 6.288 1.00 0.00 C ATOM 701 C LYS A 51 14.147 3.096 6.649 1.00 0.00 C ATOM 702 O LYS A 51 14.173 4.278 6.305 1.00 0.00 O ATOM 703 CB LYS A 51 12.088 1.976 7.522 1.00 0.00 C ATOM 704 CG LYS A 51 12.824 1.324 8.679 1.00 0.00 C ATOM 705 CD LYS A 51 11.886 1.016 9.834 1.00 0.00 C ATOM 706 CE LYS A 51 11.251 2.281 10.390 1.00 0.00 C ATOM 707 NZ LYS A 51 10.029 2.668 9.632 1.00 0.00 N ATOM 0 H LYS A 51 13.401 0.157 6.418 1.00 0.00 H new ATOM 0 HA LYS A 51 12.375 2.703 5.519 1.00 0.00 H new ATOM 0 HB2 LYS A 51 11.685 2.933 7.852 1.00 0.00 H new ATOM 0 HB3 LYS A 51 11.239 1.351 7.244 1.00 0.00 H new ATOM 0 HG2 LYS A 51 13.297 0.403 8.338 1.00 0.00 H new ATOM 0 HG3 LYS A 51 13.621 1.984 9.022 1.00 0.00 H new ATOM 0 HD2 LYS A 51 11.105 0.333 9.498 1.00 0.00 H new ATOM 0 HD3 LYS A 51 12.436 0.506 10.625 1.00 0.00 H new ATOM 0 HE2 LYS A 51 10.995 2.128 11.438 1.00 0.00 H new ATOM 0 HE3 LYS A 51 11.974 3.096 10.354 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 9.980 3.704 9.559 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 10.067 2.255 8.678 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 9.186 2.315 10.129 1.00 0.00 H new ATOM 896 N THR A 65 13.263 -3.377 8.141 1.00 0.00 N ATOM 897 CA THR A 65 12.416 -3.575 6.971 1.00 0.00 C ATOM 898 C THR A 65 10.973 -3.180 7.263 1.00 0.00 C ATOM 899 O THR A 65 10.524 -3.232 8.409 1.00 0.00 O ATOM 900 CB THR A 65 12.449 -5.040 6.496 1.00 0.00 C ATOM 901 OG1 THR A 65 12.074 -5.912 7.568 1.00 0.00 O ATOM 902 CG2 THR A 65 13.835 -5.415 5.992 1.00 0.00 C ATOM 0 HA THR A 65 12.812 -2.935 6.182 1.00 0.00 H new ATOM 0 HB THR A 65 11.740 -5.148 5.675 1.00 0.00 H new ATOM 0 HG1 THR A 65 12.366 -5.527 8.420 1.00 0.00 H new ATOM 0 HG21 THR A 65 13.833 -6.454 5.662 1.00 0.00 H new ATOM 0 HG22 THR A 65 14.105 -4.769 5.156 1.00 0.00 H new ATOM 0 HG23 THR A 65 14.560 -5.291 6.796 1.00 0.00 H new ATOM 910 N VAL A 66 10.250 -2.785 6.220 1.00 0.00 N ATOM 911 CA VAL A 66 8.856 -2.383 6.365 1.00 0.00 C ATOM 912 C VAL A 66 8.056 -2.710 5.110 1.00 0.00 C ATOM 913 O VAL A 66 8.613 -2.826 4.018 1.00 0.00 O ATOM 914 CB VAL A 66 8.734 -0.876 6.660 1.00 0.00 C ATOM 915 CG1 VAL A 66 9.528 -0.509 7.904 1.00 0.00 C ATOM 916 CG2 VAL A 66 9.198 -0.060 5.462 1.00 0.00 C ATOM 0 H VAL A 66 10.606 -2.735 5.266 1.00 0.00 H new ATOM 0 HA VAL A 66 8.451 -2.945 7.207 1.00 0.00 H new ATOM 0 HB VAL A 66 7.685 -0.644 6.846 1.00 0.00 H new ATOM 0 HG11 VAL A 66 9.430 0.559 8.096 1.00 0.00 H new ATOM 0 HG12 VAL A 66 9.145 -1.068 8.758 1.00 0.00 H new ATOM 0 HG13 VAL A 66 10.579 -0.755 7.751 1.00 0.00 H new ATOM 0 HG21 VAL A 66 9.105 1.002 5.687 1.00 0.00 H new ATOM 0 HG22 VAL A 66 10.240 -0.295 5.243 1.00 0.00 H new ATOM 0 HG23 VAL A 66 8.582 -0.302 4.596 1.00 0.00 H new ATOM 926 N PHE A 67 6.745 -2.858 5.272 1.00 0.00 N ATOM 927 CA PHE A 67 5.867 -3.173 4.151 1.00 0.00 C ATOM 928 C PHE A 67 5.279 -1.901 3.547 1.00 0.00 C ATOM 929 O PHE A 67 4.747 -1.050 4.260 1.00 0.00 O ATOM 930 CB PHE A 67 4.741 -4.104 4.604 1.00 0.00 C ATOM 931 CG PHE A 67 5.218 -5.469 5.009 1.00 0.00 C ATOM 932 CD1 PHE A 67 5.575 -6.405 4.052 1.00 0.00 C ATOM 933 CD2 PHE A 67 5.311 -5.816 6.348 1.00 0.00 C ATOM 934 CE1 PHE A 67 6.014 -7.662 4.423 1.00 0.00 C ATOM 935 CE2 PHE A 67 5.750 -7.071 6.724 1.00 0.00 C ATOM 936 CZ PHE A 67 6.103 -7.995 5.760 1.00 0.00 C ATOM 0 H PHE A 67 6.267 -2.765 6.169 1.00 0.00 H new ATOM 0 HA PHE A 67 6.460 -3.676 3.387 1.00 0.00 H new ATOM 0 HB2 PHE A 67 4.218 -3.647 5.444 1.00 0.00 H new ATOM 0 HB3 PHE A 67 4.017 -4.206 3.795 1.00 0.00 H new ATOM 0 HD1 PHE A 67 5.510 -6.150 3.005 1.00 0.00 H new ATOM 0 HD2 PHE A 67 5.037 -5.097 7.106 1.00 0.00 H new ATOM 0 HE1 PHE A 67 6.287 -8.384 3.667 1.00 0.00 H new ATOM 0 HE2 PHE A 67 5.817 -7.329 7.771 1.00 0.00 H new ATOM 0 HZ PHE A 67 6.448 -8.976 6.051 1.00 0.00 H new ATOM 946 N VAL A 68 5.379 -1.779 2.227 1.00 0.00 N ATOM 947 CA VAL A 68 4.856 -0.612 1.526 1.00 0.00 C ATOM 948 C VAL A 68 4.023 -1.024 0.318 1.00 0.00 C ATOM 949 O VAL A 68 3.963 -2.202 -0.036 1.00 0.00 O ATOM 950 CB VAL A 68 5.993 0.317 1.059 1.00 0.00 C ATOM 951 CG1 VAL A 68 6.699 0.939 2.254 1.00 0.00 C ATOM 952 CG2 VAL A 68 6.977 -0.443 0.184 1.00 0.00 C ATOM 0 H VAL A 68 5.817 -2.473 1.622 1.00 0.00 H new ATOM 0 HA VAL A 68 4.224 -0.075 2.233 1.00 0.00 H new ATOM 0 HB VAL A 68 5.560 1.121 0.464 1.00 0.00 H new ATOM 0 HG11 VAL A 68 7.499 1.592 1.905 1.00 0.00 H new ATOM 0 HG12 VAL A 68 5.984 1.520 2.837 1.00 0.00 H new ATOM 0 HG13 VAL A 68 7.120 0.151 2.878 1.00 0.00 H new ATOM 0 HG21 VAL A 68 7.773 0.229 -0.137 1.00 0.00 H new ATOM 0 HG22 VAL A 68 7.406 -1.269 0.751 1.00 0.00 H new ATOM 0 HG23 VAL A 68 6.458 -0.835 -0.691 1.00 0.00 H new ATOM 962 N CYS A 69 3.381 -0.046 -0.313 1.00 0.00 N ATOM 963 CA CYS A 69 2.550 -0.306 -1.482 1.00 0.00 C ATOM 964 C CYS A 69 3.364 -0.178 -2.767 1.00 0.00 C ATOM 965 O CYS A 69 4.267 0.653 -2.861 1.00 0.00 O ATOM 966 CB CYS A 69 1.365 0.661 -1.517 1.00 0.00 C ATOM 967 SG CYS A 69 1.827 2.390 -1.859 1.00 0.00 S ATOM 0 H CYS A 69 3.421 0.934 -0.034 1.00 0.00 H new ATOM 0 HA CYS A 69 2.175 -1.327 -1.410 1.00 0.00 H new ATOM 0 HB2 CYS A 69 0.660 0.327 -2.278 1.00 0.00 H new ATOM 0 HB3 CYS A 69 0.846 0.617 -0.560 1.00 0.00 H new ATOM 0 HG CYS A 69 0.860 3.178 -1.494 1.00 0.00 H new ATOM 972 N ALA A 70 3.036 -1.006 -3.753 1.00 0.00 N ATOM 973 CA ALA A 70 3.734 -0.983 -5.033 1.00 0.00 C ATOM 974 C ALA A 70 4.063 0.445 -5.454 1.00 0.00 C ATOM 975 O ALA A 70 5.214 0.765 -5.750 1.00 0.00 O ATOM 976 CB ALA A 70 2.899 -1.672 -6.102 1.00 0.00 C ATOM 0 H ALA A 70 2.292 -1.701 -3.690 1.00 0.00 H new ATOM 0 HA ALA A 70 4.673 -1.524 -4.916 1.00 0.00 H new ATOM 0 HB1 ALA A 70 3.432 -1.647 -7.052 1.00 0.00 H new ATOM 0 HB2 ALA A 70 2.720 -2.708 -5.813 1.00 0.00 H new ATOM 0 HB3 ALA A 70 1.945 -1.155 -6.208 1.00 0.00 H new ATOM 982 N SER A 71 3.045 1.299 -5.480 1.00 0.00 N ATOM 983 CA SER A 71 3.225 2.692 -5.870 1.00 0.00 C ATOM 984 C SER A 71 4.458 3.289 -5.198 1.00 0.00 C ATOM 985 O SER A 71 5.204 4.054 -5.809 1.00 0.00 O ATOM 986 CB SER A 71 1.985 3.510 -5.506 1.00 0.00 C ATOM 987 OG SER A 71 1.007 3.437 -6.529 1.00 0.00 O ATOM 0 H SER A 71 2.087 1.050 -5.235 1.00 0.00 H new ATOM 0 HA SER A 71 3.369 2.726 -6.950 1.00 0.00 H new ATOM 0 HB2 SER A 71 1.565 3.142 -4.570 1.00 0.00 H new ATOM 0 HB3 SER A 71 2.267 4.550 -5.342 1.00 0.00 H new ATOM 0 HG SER A 71 0.224 3.967 -6.271 1.00 0.00 H new ATOM 993 N CYS A 72 4.665 2.934 -3.934 1.00 0.00 N ATOM 994 CA CYS A 72 5.806 3.433 -3.176 1.00 0.00 C ATOM 995 C CYS A 72 7.049 2.589 -3.445 1.00 0.00 C ATOM 996 O CYS A 72 8.049 3.087 -3.961 1.00 0.00 O ATOM 997 CB CYS A 72 5.490 3.432 -1.679 1.00 0.00 C ATOM 998 SG CYS A 72 4.230 4.652 -1.185 1.00 0.00 S ATOM 0 H CYS A 72 4.057 2.302 -3.413 1.00 0.00 H new ATOM 0 HA CYS A 72 6.005 4.455 -3.498 1.00 0.00 H new ATOM 0 HB2 CYS A 72 5.150 2.437 -1.391 1.00 0.00 H new ATOM 0 HB3 CYS A 72 6.408 3.628 -1.125 1.00 0.00 H new ATOM 0 HG CYS A 72 3.047 4.129 -1.311 1.00 0.00 H new ATOM 1003 N ASN A 73 6.977 1.310 -3.092 1.00 0.00 N ATOM 1004 CA ASN A 73 8.096 0.397 -3.294 1.00 0.00 C ATOM 1005 C ASN A 73 8.814 0.700 -4.606 1.00 0.00 C ATOM 1006 O ASN A 73 10.041 0.638 -4.681 1.00 0.00 O ATOM 1007 CB ASN A 73 7.606 -1.052 -3.291 1.00 0.00 C ATOM 1008 CG ASN A 73 8.721 -2.040 -3.577 1.00 0.00 C ATOM 1009 OD1 ASN A 73 9.367 -2.546 -2.659 1.00 0.00 O ATOM 1010 ND2 ASN A 73 8.950 -2.319 -4.854 1.00 0.00 N ATOM 0 H ASN A 73 6.156 0.882 -2.665 1.00 0.00 H new ATOM 0 HA ASN A 73 8.800 0.537 -2.474 1.00 0.00 H new ATOM 0 HB2 ASN A 73 7.161 -1.280 -2.322 1.00 0.00 H new ATOM 0 HB3 ASN A 73 6.820 -1.169 -4.038 1.00 0.00 H new ATOM 0 HD21 ASN A 73 9.687 -2.977 -5.108 1.00 0.00 H new ATOM 0 HD22 ASN A 73 8.389 -1.875 -5.581 1.00 0.00 H new ATOM 1017 N GLN A 74 8.041 1.027 -5.636 1.00 0.00 N ATOM 1018 CA GLN A 74 8.603 1.339 -6.945 1.00 0.00 C ATOM 1019 C GLN A 74 9.393 2.643 -6.901 1.00 0.00 C ATOM 1020 O GLN A 74 10.481 2.742 -7.470 1.00 0.00 O ATOM 1021 CB GLN A 74 7.492 1.438 -7.991 1.00 0.00 C ATOM 1022 CG GLN A 74 6.965 0.087 -8.448 1.00 0.00 C ATOM 1023 CD GLN A 74 7.952 -0.658 -9.325 1.00 0.00 C ATOM 1024 OE1 GLN A 74 9.153 -0.388 -9.295 1.00 0.00 O ATOM 1025 NE2 GLN A 74 7.449 -1.603 -10.111 1.00 0.00 N ATOM 0 H GLN A 74 7.024 1.083 -5.590 1.00 0.00 H new ATOM 0 HA GLN A 74 9.282 0.532 -7.222 1.00 0.00 H new ATOM 0 HB2 GLN A 74 6.667 2.020 -7.579 1.00 0.00 H new ATOM 0 HB3 GLN A 74 7.867 1.984 -8.857 1.00 0.00 H new ATOM 0 HG2 GLN A 74 6.730 -0.521 -7.575 1.00 0.00 H new ATOM 0 HG3 GLN A 74 6.034 0.231 -8.996 1.00 0.00 H new ATOM 0 HE21 GLN A 74 6.447 -1.793 -10.103 1.00 0.00 H new ATOM 0 HE22 GLN A 74 8.065 -2.139 -10.723 1.00 0.00 H new ATOM 1034 N THR A 75 8.839 3.642 -6.221 1.00 0.00 N ATOM 1035 CA THR A 75 9.491 4.941 -6.104 1.00 0.00 C ATOM 1036 C THR A 75 10.721 4.860 -5.208 1.00 0.00 C ATOM 1037 O THR A 75 11.776 5.407 -5.532 1.00 0.00 O ATOM 1038 CB THR A 75 8.529 6.004 -5.542 1.00 0.00 C ATOM 1039 OG1 THR A 75 7.363 6.095 -6.368 1.00 0.00 O ATOM 1040 CG2 THR A 75 9.209 7.362 -5.463 1.00 0.00 C ATOM 0 H THR A 75 7.940 3.577 -5.743 1.00 0.00 H new ATOM 0 HA THR A 75 9.796 5.233 -7.109 1.00 0.00 H new ATOM 0 HB THR A 75 8.238 5.703 -4.536 1.00 0.00 H new ATOM 0 HG1 THR A 75 6.733 5.385 -6.124 1.00 0.00 H new ATOM 0 HG21 THR A 75 8.510 8.096 -5.063 1.00 0.00 H new ATOM 0 HG22 THR A 75 10.079 7.296 -4.809 1.00 0.00 H new ATOM 0 HG23 THR A 75 9.526 7.668 -6.460 1.00 0.00 H new ATOM 1048 N LEU A 76 10.580 4.174 -4.079 1.00 0.00 N ATOM 1049 CA LEU A 76 11.681 4.020 -3.134 1.00 0.00 C ATOM 1050 C LEU A 76 12.857 3.295 -3.782 1.00 0.00 C ATOM 1051 O LEU A 76 13.959 3.835 -3.872 1.00 0.00 O ATOM 1052 CB LEU A 76 11.214 3.254 -1.896 1.00 0.00 C ATOM 1053 CG LEU A 76 9.998 3.830 -1.169 1.00 0.00 C ATOM 1054 CD1 LEU A 76 9.489 2.852 -0.122 1.00 0.00 C ATOM 1055 CD2 LEU A 76 10.344 5.167 -0.530 1.00 0.00 C ATOM 0 H LEU A 76 9.714 3.715 -3.796 1.00 0.00 H new ATOM 0 HA LEU A 76 12.012 5.014 -2.834 1.00 0.00 H new ATOM 0 HB2 LEU A 76 10.984 2.230 -2.192 1.00 0.00 H new ATOM 0 HB3 LEU A 76 12.043 3.203 -1.191 1.00 0.00 H new ATOM 0 HG LEU A 76 9.205 3.993 -1.899 1.00 0.00 H new ATOM 0 HD11 LEU A 76 8.624 3.279 0.385 1.00 0.00 H new ATOM 0 HD12 LEU A 76 9.202 1.918 -0.605 1.00 0.00 H new ATOM 0 HD13 LEU A 76 10.276 2.656 0.606 1.00 0.00 H new ATOM 0 HD21 LEU A 76 9.467 5.563 -0.017 1.00 0.00 H new ATOM 0 HD22 LEU A 76 11.153 5.029 0.187 1.00 0.00 H new ATOM 0 HD23 LEU A 76 10.660 5.868 -1.302 1.00 0.00 H new