USER MOD reduce.3.24.130724 H: found=0, std=0, add=230, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 232 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 Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 ASN : amide:sc= 0.644 K(o=0.64,f=-3.2!) USER MOD Single : A 15 GLN : amide:sc= 0 K(o=0,f=-0.59) USER MOD Single : A 18 LYS NZ :NH3+ -170:sc= -0.0057 (180deg=-0.11) USER MOD Single : A 19 SER OG : rot -145:sc= 0.861 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 SER OG : rot 140:sc= -0.105 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 THR OG1 : rot 142:sc= 1.11 USER MOD Single : A 32 LYS NZ :NH3+ -147:sc= -0.352 (180deg=-1.43!) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 16 N CYS A 2 3.709 -1.821 -0.149 1.00 0.00 N ATOM 17 CA CYS A 2 4.510 -3.038 -0.180 1.00 0.00 C ATOM 18 C CYS A 2 4.186 -3.934 1.012 1.00 0.00 C ATOM 19 O CYS A 2 3.835 -3.449 2.089 1.00 0.00 O ATOM 20 CB CYS A 2 6.000 -2.693 -0.184 1.00 0.00 C ATOM 21 SG CYS A 2 6.475 -1.434 1.044 1.00 0.00 S ATOM 0 HA CYS A 2 4.267 -3.579 -1.094 1.00 0.00 H new ATOM 0 HB2 CYS A 2 6.573 -3.601 0.003 1.00 0.00 H new ATOM 0 HB3 CYS A 2 6.277 -2.339 -1.177 1.00 0.00 H new ATOM 26 N LEU A 3 4.308 -5.241 0.813 1.00 0.00 N ATOM 27 CA LEU A 3 4.029 -6.206 1.872 1.00 0.00 C ATOM 28 C LEU A 3 4.980 -6.012 3.049 1.00 0.00 C ATOM 29 O LEU A 3 6.074 -6.574 3.073 1.00 0.00 O ATOM 30 CB LEU A 3 4.148 -7.632 1.334 1.00 0.00 C ATOM 31 CG LEU A 3 5.379 -7.925 0.475 1.00 0.00 C ATOM 32 CD1 LEU A 3 6.388 -8.755 1.253 1.00 0.00 C ATOM 33 CD2 LEU A 3 4.977 -8.636 -0.809 1.00 0.00 C ATOM 0 H LEU A 3 4.598 -5.658 -0.072 1.00 0.00 H new ATOM 0 HA LEU A 3 3.010 -6.041 2.221 1.00 0.00 H new ATOM 0 HB2 LEU A 3 4.148 -8.319 2.180 1.00 0.00 H new ATOM 0 HB3 LEU A 3 3.258 -7.852 0.745 1.00 0.00 H new ATOM 0 HG LEU A 3 5.847 -6.977 0.210 1.00 0.00 H new ATOM 0 HD11 LEU A 3 7.257 -8.953 0.626 1.00 0.00 H new ATOM 0 HD12 LEU A 3 6.700 -8.208 2.143 1.00 0.00 H new ATOM 0 HD13 LEU A 3 5.931 -9.699 1.549 1.00 0.00 H new ATOM 0 HD21 LEU A 3 5.866 -8.836 -1.408 1.00 0.00 H new ATOM 0 HD22 LEU A 3 4.484 -9.577 -0.565 1.00 0.00 H new ATOM 0 HD23 LEU A 3 4.293 -8.005 -1.376 1.00 0.00 H new ATOM 45 N GLU A 4 4.552 -5.216 4.024 1.00 0.00 N ATOM 46 CA GLU A 4 5.366 -4.951 5.204 1.00 0.00 C ATOM 47 C GLU A 4 5.064 -5.956 6.311 1.00 0.00 C ATOM 48 O GLU A 4 5.526 -7.097 6.271 1.00 0.00 O ATOM 49 CB GLU A 4 5.120 -3.528 5.711 1.00 0.00 C ATOM 50 CG GLU A 4 5.735 -2.453 4.831 1.00 0.00 C ATOM 51 CD GLU A 4 5.354 -1.052 5.268 1.00 0.00 C ATOM 52 OE1 GLU A 4 5.530 -0.734 6.463 1.00 0.00 O ATOM 53 OE2 GLU A 4 4.879 -0.274 4.415 1.00 0.00 O ATOM 0 H GLU A 4 3.648 -4.744 4.020 1.00 0.00 H new ATOM 0 HA GLU A 4 6.414 -5.053 4.921 1.00 0.00 H new ATOM 0 HB2 GLU A 4 4.046 -3.357 5.781 1.00 0.00 H new ATOM 0 HB3 GLU A 4 5.524 -3.436 6.719 1.00 0.00 H new ATOM 0 HG2 GLU A 4 6.820 -2.552 4.848 1.00 0.00 H new ATOM 0 HG3 GLU A 4 5.417 -2.607 3.800 1.00 0.00 H new ATOM 60 N ILE A 5 4.285 -5.525 7.298 1.00 0.00 N ATOM 61 CA ILE A 5 3.921 -6.387 8.415 1.00 0.00 C ATOM 62 C ILE A 5 2.630 -7.146 8.125 1.00 0.00 C ATOM 63 O ILE A 5 1.692 -6.599 7.545 1.00 0.00 O ATOM 64 CB ILE A 5 3.747 -5.580 9.715 1.00 0.00 C ATOM 65 CG1 ILE A 5 3.619 -6.523 10.913 1.00 0.00 C ATOM 66 CG2 ILE A 5 2.530 -4.672 9.617 1.00 0.00 C ATOM 67 CD1 ILE A 5 4.919 -6.735 11.657 1.00 0.00 C ATOM 0 H ILE A 5 3.894 -4.584 7.346 1.00 0.00 H new ATOM 0 HA ILE A 5 4.737 -7.098 8.544 1.00 0.00 H new ATOM 0 HB ILE A 5 4.630 -4.957 9.859 1.00 0.00 H new ATOM 0 HG12 ILE A 5 2.876 -6.122 11.603 1.00 0.00 H new ATOM 0 HG13 ILE A 5 3.246 -7.487 10.568 1.00 0.00 H new ATOM 0 HG21 ILE A 5 2.421 -4.109 10.544 1.00 0.00 H new ATOM 0 HG22 ILE A 5 2.658 -3.980 8.785 1.00 0.00 H new ATOM 0 HG23 ILE A 5 1.638 -5.276 9.452 1.00 0.00 H new ATOM 0 HD11 ILE A 5 4.753 -7.414 12.493 1.00 0.00 H new ATOM 0 HD12 ILE A 5 5.659 -7.165 10.982 1.00 0.00 H new ATOM 0 HD13 ILE A 5 5.283 -5.779 12.033 1.00 0.00 H new ATOM 79 N PHE A 6 2.589 -8.410 8.534 1.00 0.00 N ATOM 80 CA PHE A 6 1.413 -9.245 8.319 1.00 0.00 C ATOM 81 C PHE A 6 1.051 -9.304 6.838 1.00 0.00 C ATOM 82 O PHE A 6 -0.063 -9.681 6.473 1.00 0.00 O ATOM 83 CB PHE A 6 0.228 -8.711 9.125 1.00 0.00 C ATOM 84 CG PHE A 6 0.499 -8.616 10.599 1.00 0.00 C ATOM 85 CD1 PHE A 6 0.699 -9.759 11.355 1.00 0.00 C ATOM 86 CD2 PHE A 6 0.552 -7.383 11.229 1.00 0.00 C ATOM 87 CE1 PHE A 6 0.949 -9.675 12.712 1.00 0.00 C ATOM 88 CE2 PHE A 6 0.802 -7.292 12.585 1.00 0.00 C ATOM 89 CZ PHE A 6 1.000 -8.440 13.328 1.00 0.00 C ATOM 0 H PHE A 6 3.356 -8.878 9.016 1.00 0.00 H new ATOM 0 HA PHE A 6 1.648 -10.254 8.657 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -0.041 -7.724 8.749 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -0.633 -9.360 8.963 1.00 0.00 H new ATOM 0 HD1 PHE A 6 0.659 -10.727 10.879 1.00 0.00 H new ATOM 0 HD2 PHE A 6 0.396 -6.483 10.653 1.00 0.00 H new ATOM 0 HE1 PHE A 6 1.104 -10.574 13.290 1.00 0.00 H new ATOM 0 HE2 PHE A 6 0.843 -6.325 13.064 1.00 0.00 H new ATOM 0 HZ PHE A 6 1.194 -8.372 14.388 1.00 0.00 H new ATOM 99 N LYS A 7 2.001 -8.928 5.988 1.00 0.00 N ATOM 100 CA LYS A 7 1.785 -8.938 4.546 1.00 0.00 C ATOM 101 C LYS A 7 2.423 -10.168 3.908 1.00 0.00 C ATOM 102 O LYS A 7 3.592 -10.467 4.148 1.00 0.00 O ATOM 103 CB LYS A 7 2.359 -7.667 3.915 1.00 0.00 C ATOM 104 CG LYS A 7 1.796 -6.387 4.506 1.00 0.00 C ATOM 105 CD LYS A 7 0.299 -6.493 4.744 1.00 0.00 C ATOM 106 CE LYS A 7 -0.450 -6.796 3.455 1.00 0.00 C ATOM 107 NZ LYS A 7 -1.916 -6.922 3.683 1.00 0.00 N ATOM 0 H LYS A 7 2.928 -8.613 6.273 1.00 0.00 H new ATOM 0 HA LYS A 7 0.711 -8.973 4.365 1.00 0.00 H new ATOM 0 HB2 LYS A 7 3.442 -7.668 4.037 1.00 0.00 H new ATOM 0 HB3 LYS A 7 2.159 -7.681 2.844 1.00 0.00 H new ATOM 0 HG2 LYS A 7 2.300 -6.167 5.447 1.00 0.00 H new ATOM 0 HG3 LYS A 7 2.000 -5.554 3.833 1.00 0.00 H new ATOM 0 HD2 LYS A 7 0.100 -7.277 5.475 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -0.070 -5.560 5.170 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -0.262 -6.004 2.731 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -0.069 -7.721 3.022 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -2.391 -7.128 2.781 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -2.098 -7.695 4.355 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -2.285 -6.031 4.072 1.00 0.00 H new ATOM 121 N ALA A 8 1.647 -10.876 3.094 1.00 0.00 N ATOM 122 CA ALA A 8 2.138 -12.071 2.419 1.00 0.00 C ATOM 123 C ALA A 8 3.265 -11.731 1.450 1.00 0.00 C ATOM 124 O ALA A 8 3.221 -10.709 0.765 1.00 0.00 O ATOM 125 CB ALA A 8 1.001 -12.768 1.686 1.00 0.00 C ATOM 0 H ALA A 8 0.676 -10.643 2.886 1.00 0.00 H new ATOM 0 HA ALA A 8 2.537 -12.747 3.175 1.00 0.00 H new ATOM 0 HB1 ALA A 8 1.382 -13.659 1.186 1.00 0.00 H new ATOM 0 HB2 ALA A 8 0.229 -13.055 2.400 1.00 0.00 H new ATOM 0 HB3 ALA A 8 0.576 -12.090 0.945 1.00 0.00 H new ATOM 131 N CYS A 9 4.275 -12.593 1.398 1.00 0.00 N ATOM 132 CA CYS A 9 5.415 -12.384 0.514 1.00 0.00 C ATOM 133 C CYS A 9 5.443 -13.432 -0.595 1.00 0.00 C ATOM 134 O CYS A 9 5.405 -14.633 -0.329 1.00 0.00 O ATOM 135 CB CYS A 9 6.720 -12.433 1.311 1.00 0.00 C ATOM 136 SG CYS A 9 6.957 -13.972 2.257 1.00 0.00 S ATOM 0 H CYS A 9 4.327 -13.444 1.958 1.00 0.00 H new ATOM 0 HA CYS A 9 5.313 -11.400 0.057 1.00 0.00 H new ATOM 0 HB2 CYS A 9 7.557 -12.309 0.624 1.00 0.00 H new ATOM 0 HB3 CYS A 9 6.744 -11.588 2.000 1.00 0.00 H new ATOM 141 N ASN A 10 5.511 -12.969 -1.838 1.00 0.00 N ATOM 142 CA ASN A 10 5.545 -13.866 -2.988 1.00 0.00 C ATOM 143 C ASN A 10 6.874 -14.611 -3.058 1.00 0.00 C ATOM 144 O ASN A 10 7.916 -14.114 -2.630 1.00 0.00 O ATOM 145 CB ASN A 10 5.319 -13.080 -4.281 1.00 0.00 C ATOM 146 CG ASN A 10 6.153 -11.814 -4.341 1.00 0.00 C ATOM 147 OD1 ASN A 10 5.944 -10.882 -3.564 1.00 0.00 O ATOM 148 ND2 ASN A 10 7.103 -11.776 -5.267 1.00 0.00 N ATOM 0 H ASN A 10 5.544 -11.978 -2.076 1.00 0.00 H new ATOM 0 HA ASN A 10 4.745 -14.597 -2.871 1.00 0.00 H new ATOM 0 HB2 ASN A 10 5.562 -13.713 -5.135 1.00 0.00 H new ATOM 0 HB3 ASN A 10 4.264 -12.821 -4.366 1.00 0.00 H new ATOM 0 HD21 ASN A 10 7.696 -10.951 -5.356 1.00 0.00 H new ATOM 0 HD22 ASN A 10 7.240 -12.572 -5.890 1.00 0.00 H new ATOM 206 N GLN A 15 11.487 -10.706 -0.732 1.00 0.00 N ATOM 207 CA GLN A 15 12.187 -9.603 -0.083 1.00 0.00 C ATOM 208 C GLN A 15 11.199 -8.608 0.515 1.00 0.00 C ATOM 209 O GLN A 15 10.651 -7.760 -0.191 1.00 0.00 O ATOM 210 CB GLN A 15 13.102 -8.894 -1.083 1.00 0.00 C ATOM 211 CG GLN A 15 14.348 -9.689 -1.438 1.00 0.00 C ATOM 212 CD GLN A 15 15.233 -8.972 -2.438 1.00 0.00 C ATOM 213 OE1 GLN A 15 14.750 -8.214 -3.280 1.00 0.00 O ATOM 214 NE2 GLN A 15 16.537 -9.207 -2.351 1.00 0.00 N ATOM 0 HA GLN A 15 12.793 -10.015 0.724 1.00 0.00 H new ATOM 0 HB2 GLN A 15 12.540 -8.689 -1.994 1.00 0.00 H new ATOM 0 HB3 GLN A 15 13.401 -7.931 -0.669 1.00 0.00 H new ATOM 0 HG2 GLN A 15 14.918 -9.887 -0.531 1.00 0.00 H new ATOM 0 HG3 GLN A 15 14.053 -10.655 -1.847 1.00 0.00 H new ATOM 0 HE21 GLN A 15 16.894 -9.843 -1.638 1.00 0.00 H new ATOM 0 HE22 GLN A 15 17.181 -8.752 -2.997 1.00 0.00 H new ATOM 223 N CYS A 16 10.974 -8.716 1.820 1.00 0.00 N ATOM 224 CA CYS A 16 10.051 -7.826 2.514 1.00 0.00 C ATOM 225 C CYS A 16 10.496 -6.372 2.383 1.00 0.00 C ATOM 226 O CYS A 16 11.688 -6.083 2.276 1.00 0.00 O ATOM 227 CB CYS A 16 9.954 -8.210 3.992 1.00 0.00 C ATOM 228 SG CYS A 16 8.284 -8.036 4.697 1.00 0.00 S ATOM 0 H CYS A 16 11.419 -9.412 2.419 1.00 0.00 H new ATOM 0 HA CYS A 16 9.069 -7.930 2.053 1.00 0.00 H new ATOM 0 HB2 CYS A 16 10.281 -9.243 4.110 1.00 0.00 H new ATOM 0 HB3 CYS A 16 10.645 -7.590 4.564 1.00 0.00 H new ATOM 233 N CYS A 17 9.528 -5.461 2.394 1.00 0.00 N ATOM 234 CA CYS A 17 9.818 -4.037 2.276 1.00 0.00 C ATOM 235 C CYS A 17 10.896 -3.617 3.271 1.00 0.00 C ATOM 236 O CYS A 17 11.022 -4.198 4.349 1.00 0.00 O ATOM 237 CB CYS A 17 8.547 -3.216 2.507 1.00 0.00 C ATOM 238 SG CYS A 17 8.412 -1.741 1.447 1.00 0.00 S ATOM 0 H CYS A 17 8.537 -5.684 2.483 1.00 0.00 H new ATOM 0 HA CYS A 17 10.186 -3.849 1.268 1.00 0.00 H new ATOM 0 HB2 CYS A 17 7.679 -3.853 2.336 1.00 0.00 H new ATOM 0 HB3 CYS A 17 8.513 -2.904 3.551 1.00 0.00 H new ATOM 243 N LYS A 18 11.671 -2.603 2.902 1.00 0.00 N ATOM 244 CA LYS A 18 12.738 -2.102 3.760 1.00 0.00 C ATOM 245 C LYS A 18 12.177 -1.201 4.856 1.00 0.00 C ATOM 246 O LYS A 18 12.916 -0.713 5.710 1.00 0.00 O ATOM 247 CB LYS A 18 13.770 -1.334 2.932 1.00 0.00 C ATOM 248 CG LYS A 18 14.864 -2.215 2.354 1.00 0.00 C ATOM 249 CD LYS A 18 14.358 -3.032 1.177 1.00 0.00 C ATOM 250 CE LYS A 18 15.407 -4.021 0.693 1.00 0.00 C ATOM 251 NZ LYS A 18 16.662 -3.337 0.275 1.00 0.00 N ATOM 0 H LYS A 18 11.580 -2.111 2.013 1.00 0.00 H new ATOM 0 HA LYS A 18 13.223 -2.957 4.230 1.00 0.00 H new ATOM 0 HB2 LYS A 18 13.260 -0.821 2.117 1.00 0.00 H new ATOM 0 HB3 LYS A 18 14.226 -0.566 3.557 1.00 0.00 H new ATOM 0 HG2 LYS A 18 15.701 -1.595 2.034 1.00 0.00 H new ATOM 0 HG3 LYS A 18 15.240 -2.884 3.128 1.00 0.00 H new ATOM 0 HD2 LYS A 18 13.456 -3.570 1.467 1.00 0.00 H new ATOM 0 HD3 LYS A 18 14.082 -2.364 0.361 1.00 0.00 H new ATOM 0 HE2 LYS A 18 15.629 -4.733 1.488 1.00 0.00 H new ATOM 0 HE3 LYS A 18 15.008 -4.592 -0.145 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 17.286 -4.018 -0.204 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 16.433 -2.560 -0.377 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 17.145 -2.955 1.113 1.00 0.00 H new ATOM 265 N SER A 19 10.865 -0.986 4.825 1.00 0.00 N ATOM 266 CA SER A 19 10.206 -0.142 5.814 1.00 0.00 C ATOM 267 C SER A 19 10.408 -0.694 7.222 1.00 0.00 C ATOM 268 O SER A 19 10.299 0.034 8.208 1.00 0.00 O ATOM 269 CB SER A 19 8.711 -0.033 5.507 1.00 0.00 C ATOM 270 OG SER A 19 8.024 0.641 6.547 1.00 0.00 O ATOM 0 H SER A 19 10.238 -1.385 4.126 1.00 0.00 H new ATOM 0 HA SER A 19 10.654 0.850 5.764 1.00 0.00 H new ATOM 0 HB2 SER A 19 8.568 0.500 4.567 1.00 0.00 H new ATOM 0 HB3 SER A 19 8.290 -1.030 5.375 1.00 0.00 H new ATOM 0 HG SER A 19 7.128 0.257 6.650 1.00 0.00 H new ATOM 276 N SER A 20 10.705 -1.987 7.306 1.00 0.00 N ATOM 277 CA SER A 20 10.919 -2.640 8.592 1.00 0.00 C ATOM 278 C SER A 20 11.688 -3.946 8.417 1.00 0.00 C ATOM 279 O SER A 20 11.582 -4.609 7.385 1.00 0.00 O ATOM 280 CB SER A 20 9.580 -2.910 9.281 1.00 0.00 C ATOM 281 OG SER A 20 9.685 -2.744 10.684 1.00 0.00 O ATOM 0 H SER A 20 10.803 -2.603 6.499 1.00 0.00 H new ATOM 0 HA SER A 20 11.511 -1.971 9.217 1.00 0.00 H new ATOM 0 HB2 SER A 20 8.822 -2.233 8.887 1.00 0.00 H new ATOM 0 HB3 SER A 20 9.250 -3.924 9.055 1.00 0.00 H new ATOM 0 HG SER A 20 8.816 -2.921 11.100 1.00 0.00 H new ATOM 287 N LYS A 21 12.461 -4.311 9.434 1.00 0.00 N ATOM 288 CA LYS A 21 13.247 -5.539 9.396 1.00 0.00 C ATOM 289 C LYS A 21 12.362 -6.759 9.626 1.00 0.00 C ATOM 290 O LYS A 21 12.490 -7.449 10.639 1.00 0.00 O ATOM 291 CB LYS A 21 14.355 -5.492 10.451 1.00 0.00 C ATOM 292 CG LYS A 21 15.562 -6.346 10.104 1.00 0.00 C ATOM 293 CD LYS A 21 16.790 -5.923 10.893 1.00 0.00 C ATOM 294 CE LYS A 21 18.049 -6.594 10.366 1.00 0.00 C ATOM 295 NZ LYS A 21 18.154 -8.009 10.817 1.00 0.00 N ATOM 0 H LYS A 21 12.560 -3.774 10.295 1.00 0.00 H new ATOM 0 HA LYS A 21 13.698 -5.622 8.407 1.00 0.00 H new ATOM 0 HB2 LYS A 21 14.677 -4.459 10.582 1.00 0.00 H new ATOM 0 HB3 LYS A 21 13.949 -5.823 11.407 1.00 0.00 H new ATOM 0 HG2 LYS A 21 15.339 -7.393 10.310 1.00 0.00 H new ATOM 0 HG3 LYS A 21 15.769 -6.268 9.037 1.00 0.00 H new ATOM 0 HD2 LYS A 21 16.904 -4.840 10.839 1.00 0.00 H new ATOM 0 HD3 LYS A 21 16.654 -6.177 11.944 1.00 0.00 H new ATOM 0 HE2 LYS A 21 18.050 -6.559 9.277 1.00 0.00 H new ATOM 0 HE3 LYS A 21 18.925 -6.039 10.704 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 19.025 -8.431 10.437 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 18.179 -8.041 11.856 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 17.332 -8.545 10.473 1.00 0.00 H new ATOM 309 N LEU A 22 11.466 -7.021 8.681 1.00 0.00 N ATOM 310 CA LEU A 22 10.560 -8.160 8.781 1.00 0.00 C ATOM 311 C LEU A 22 11.069 -9.335 7.952 1.00 0.00 C ATOM 312 O LEU A 22 11.735 -9.147 6.933 1.00 0.00 O ATOM 313 CB LEU A 22 9.157 -7.763 8.316 1.00 0.00 C ATOM 314 CG LEU A 22 8.506 -6.601 9.066 1.00 0.00 C ATOM 315 CD1 LEU A 22 7.535 -5.859 8.160 1.00 0.00 C ATOM 316 CD2 LEU A 22 7.796 -7.102 10.315 1.00 0.00 C ATOM 0 H LEU A 22 11.347 -6.461 7.837 1.00 0.00 H new ATOM 0 HA LEU A 22 10.517 -8.468 9.826 1.00 0.00 H new ATOM 0 HB2 LEU A 22 9.206 -7.505 7.258 1.00 0.00 H new ATOM 0 HB3 LEU A 22 8.507 -8.634 8.402 1.00 0.00 H new ATOM 0 HG LEU A 22 9.289 -5.907 9.372 1.00 0.00 H new ATOM 0 HD11 LEU A 22 7.081 -5.035 8.711 1.00 0.00 H new ATOM 0 HD12 LEU A 22 8.071 -5.466 7.296 1.00 0.00 H new ATOM 0 HD13 LEU A 22 6.756 -6.543 7.823 1.00 0.00 H new ATOM 0 HD21 LEU A 22 7.339 -6.261 10.836 1.00 0.00 H new ATOM 0 HD22 LEU A 22 7.023 -7.817 10.032 1.00 0.00 H new ATOM 0 HD23 LEU A 22 8.517 -7.588 10.973 1.00 0.00 H new ATOM 328 N VAL A 23 10.750 -10.547 8.394 1.00 0.00 N ATOM 329 CA VAL A 23 11.172 -11.753 7.691 1.00 0.00 C ATOM 330 C VAL A 23 10.010 -12.724 7.519 1.00 0.00 C ATOM 331 O VAL A 23 9.119 -12.800 8.366 1.00 0.00 O ATOM 332 CB VAL A 23 12.316 -12.465 8.437 1.00 0.00 C ATOM 333 CG1 VAL A 23 13.621 -11.703 8.265 1.00 0.00 C ATOM 334 CG2 VAL A 23 11.973 -12.626 9.910 1.00 0.00 C ATOM 0 H VAL A 23 10.201 -10.720 9.236 1.00 0.00 H new ATOM 0 HA VAL A 23 11.527 -11.440 6.709 1.00 0.00 H new ATOM 0 HB VAL A 23 12.444 -13.458 8.007 1.00 0.00 H new ATOM 0 HG11 VAL A 23 14.418 -12.221 8.799 1.00 0.00 H new ATOM 0 HG12 VAL A 23 13.872 -11.645 7.206 1.00 0.00 H new ATOM 0 HG13 VAL A 23 13.510 -10.696 8.667 1.00 0.00 H new ATOM 0 HG21 VAL A 23 12.793 -13.131 10.421 1.00 0.00 H new ATOM 0 HG22 VAL A 23 11.817 -11.644 10.357 1.00 0.00 H new ATOM 0 HG23 VAL A 23 11.064 -13.219 10.009 1.00 0.00 H new ATOM 344 N CYS A 24 10.024 -13.466 6.417 1.00 0.00 N ATOM 345 CA CYS A 24 8.972 -14.434 6.132 1.00 0.00 C ATOM 346 C CYS A 24 9.551 -15.700 5.508 1.00 0.00 C ATOM 347 O CYS A 24 8.832 -16.487 4.893 1.00 0.00 O ATOM 348 CB CYS A 24 7.928 -13.822 5.195 1.00 0.00 C ATOM 349 SG CYS A 24 8.500 -13.615 3.478 1.00 0.00 S ATOM 0 H CYS A 24 10.753 -13.415 5.706 1.00 0.00 H new ATOM 0 HA CYS A 24 8.494 -14.701 7.074 1.00 0.00 H new ATOM 0 HB2 CYS A 24 7.039 -14.453 5.197 1.00 0.00 H new ATOM 0 HB3 CYS A 24 7.629 -12.850 5.587 1.00 0.00 H new ATOM 354 N SER A 25 10.857 -15.890 5.672 1.00 0.00 N ATOM 355 CA SER A 25 11.534 -17.058 5.122 1.00 0.00 C ATOM 356 C SER A 25 10.899 -18.346 5.636 1.00 0.00 C ATOM 357 O SER A 25 10.168 -19.022 4.913 1.00 0.00 O ATOM 358 CB SER A 25 13.020 -17.029 5.484 1.00 0.00 C ATOM 359 OG SER A 25 13.623 -18.293 5.266 1.00 0.00 O ATOM 0 H SER A 25 11.467 -15.250 6.181 1.00 0.00 H new ATOM 0 HA SER A 25 11.431 -17.030 4.037 1.00 0.00 H new ATOM 0 HB2 SER A 25 13.528 -16.272 4.887 1.00 0.00 H new ATOM 0 HB3 SER A 25 13.137 -16.742 6.529 1.00 0.00 H new ATOM 0 HG SER A 25 14.515 -18.168 4.879 1.00 0.00 H new ATOM 365 N ARG A 26 11.184 -18.679 6.891 1.00 0.00 N ATOM 366 CA ARG A 26 10.642 -19.887 7.503 1.00 0.00 C ATOM 367 C ARG A 26 9.398 -19.568 8.326 1.00 0.00 C ATOM 368 O ARG A 26 8.586 -20.448 8.611 1.00 0.00 O ATOM 369 CB ARG A 26 11.697 -20.552 8.390 1.00 0.00 C ATOM 370 CG ARG A 26 13.084 -20.581 7.769 1.00 0.00 C ATOM 371 CD ARG A 26 13.985 -19.513 8.369 1.00 0.00 C ATOM 372 NE ARG A 26 15.059 -19.127 7.458 1.00 0.00 N ATOM 373 CZ ARG A 26 16.159 -19.848 7.272 1.00 0.00 C ATOM 374 NH1 ARG A 26 16.329 -20.986 7.931 1.00 0.00 N ATOM 375 NH2 ARG A 26 17.092 -19.431 6.425 1.00 0.00 N ATOM 0 H ARG A 26 11.787 -18.130 7.504 1.00 0.00 H new ATOM 0 HA ARG A 26 10.362 -20.575 6.705 1.00 0.00 H new ATOM 0 HB2 ARG A 26 11.745 -20.023 9.342 1.00 0.00 H new ATOM 0 HB3 ARG A 26 11.385 -21.573 8.609 1.00 0.00 H new ATOM 0 HG2 ARG A 26 13.531 -21.563 7.921 1.00 0.00 H new ATOM 0 HG3 ARG A 26 13.005 -20.429 6.692 1.00 0.00 H new ATOM 0 HD2 ARG A 26 13.389 -18.635 8.619 1.00 0.00 H new ATOM 0 HD3 ARG A 26 14.415 -19.883 9.300 1.00 0.00 H new ATOM 0 HE ARG A 26 14.959 -18.256 6.936 1.00 0.00 H new ATOM 0 HH11 ARG A 26 15.614 -21.310 8.583 1.00 0.00 H new ATOM 0 HH12 ARG A 26 17.175 -21.538 7.786 1.00 0.00 H new ATOM 0 HH21 ARG A 26 16.965 -18.556 5.916 1.00 0.00 H new ATOM 0 HH22 ARG A 26 17.936 -19.985 6.283 1.00 0.00 H new ATOM 389 N LYS A 27 9.254 -18.303 8.706 1.00 0.00 N ATOM 390 CA LYS A 27 8.109 -17.866 9.496 1.00 0.00 C ATOM 391 C LYS A 27 6.808 -18.066 8.725 1.00 0.00 C ATOM 392 O LYS A 27 6.786 -18.720 7.682 1.00 0.00 O ATOM 393 CB LYS A 27 8.263 -16.393 9.883 1.00 0.00 C ATOM 394 CG LYS A 27 8.304 -16.160 11.383 1.00 0.00 C ATOM 395 CD LYS A 27 9.686 -16.432 11.952 1.00 0.00 C ATOM 396 CE LYS A 27 10.681 -15.359 11.536 1.00 0.00 C ATOM 397 NZ LYS A 27 11.081 -14.498 12.683 1.00 0.00 N ATOM 0 H LYS A 27 9.917 -17.562 8.479 1.00 0.00 H new ATOM 0 HA LYS A 27 8.071 -18.472 10.401 1.00 0.00 H new ATOM 0 HB2 LYS A 27 9.178 -16.003 9.438 1.00 0.00 H new ATOM 0 HB3 LYS A 27 7.435 -15.826 9.458 1.00 0.00 H new ATOM 0 HG2 LYS A 27 8.016 -15.131 11.600 1.00 0.00 H new ATOM 0 HG3 LYS A 27 7.575 -16.805 11.872 1.00 0.00 H new ATOM 0 HD2 LYS A 27 9.631 -16.476 13.040 1.00 0.00 H new ATOM 0 HD3 LYS A 27 10.036 -17.406 11.611 1.00 0.00 H new ATOM 0 HE2 LYS A 27 11.567 -15.831 11.110 1.00 0.00 H new ATOM 0 HE3 LYS A 27 10.242 -14.740 10.753 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 11.759 -13.780 12.358 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 10.240 -14.028 13.074 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 11.524 -15.084 13.419 1.00 0.00 H new ATOM 411 N THR A 28 5.724 -17.498 9.244 1.00 0.00 N ATOM 412 CA THR A 28 4.420 -17.614 8.604 1.00 0.00 C ATOM 413 C THR A 28 4.444 -17.031 7.196 1.00 0.00 C ATOM 414 O THR A 28 5.405 -16.370 6.805 1.00 0.00 O ATOM 415 CB THR A 28 3.327 -16.902 9.424 1.00 0.00 C ATOM 416 OG1 THR A 28 3.885 -15.778 10.113 1.00 0.00 O ATOM 417 CG2 THR A 28 2.695 -17.856 10.427 1.00 0.00 C ATOM 0 H THR A 28 5.724 -16.953 10.106 1.00 0.00 H new ATOM 0 HA THR A 28 4.188 -18.678 8.549 1.00 0.00 H new ATOM 0 HB THR A 28 2.554 -16.558 8.737 1.00 0.00 H new ATOM 0 HG1 THR A 28 3.243 -15.038 10.105 1.00 0.00 H new ATOM 0 HG21 THR A 28 1.926 -17.331 10.994 1.00 0.00 H new ATOM 0 HG22 THR A 28 2.245 -18.695 9.897 1.00 0.00 H new ATOM 0 HG23 THR A 28 3.460 -18.226 11.109 1.00 0.00 H new ATOM 425 N ARG A 29 3.380 -17.280 6.440 1.00 0.00 N ATOM 426 CA ARG A 29 3.280 -16.779 5.074 1.00 0.00 C ATOM 427 C ARG A 29 3.355 -15.255 5.047 1.00 0.00 C ATOM 428 O ARG A 29 3.651 -14.657 4.012 1.00 0.00 O ATOM 429 CB ARG A 29 1.973 -17.248 4.431 1.00 0.00 C ATOM 430 CG ARG A 29 2.072 -18.617 3.779 1.00 0.00 C ATOM 431 CD ARG A 29 0.780 -18.991 3.070 1.00 0.00 C ATOM 432 NE ARG A 29 1.003 -19.956 1.997 1.00 0.00 N ATOM 433 CZ ARG A 29 1.297 -21.235 2.208 1.00 0.00 C ATOM 434 NH1 ARG A 29 1.401 -21.699 3.446 1.00 0.00 N ATOM 435 NH2 ARG A 29 1.486 -22.052 1.180 1.00 0.00 N ATOM 0 H ARG A 29 2.575 -17.825 6.750 1.00 0.00 H new ATOM 0 HA ARG A 29 4.120 -17.177 4.505 1.00 0.00 H new ATOM 0 HB2 ARG A 29 1.192 -17.273 5.191 1.00 0.00 H new ATOM 0 HB3 ARG A 29 1.665 -16.519 3.681 1.00 0.00 H new ATOM 0 HG2 ARG A 29 2.895 -18.622 3.064 1.00 0.00 H new ATOM 0 HG3 ARG A 29 2.303 -19.366 4.536 1.00 0.00 H new ATOM 0 HD2 ARG A 29 0.078 -19.408 3.792 1.00 0.00 H new ATOM 0 HD3 ARG A 29 0.319 -18.093 2.659 1.00 0.00 H new ATOM 0 HE ARG A 29 0.929 -19.631 1.033 1.00 0.00 H new ATOM 0 HH11 ARG A 29 1.255 -21.074 4.239 1.00 0.00 H new ATOM 0 HH12 ARG A 29 1.627 -22.681 3.605 1.00 0.00 H new ATOM 0 HH21 ARG A 29 1.406 -21.699 0.226 1.00 0.00 H new ATOM 0 HH22 ARG A 29 1.712 -23.033 1.343 1.00 0.00 H new ATOM 449 N TRP A 30 3.085 -14.635 6.189 1.00 0.00 N ATOM 450 CA TRP A 30 3.121 -13.180 6.296 1.00 0.00 C ATOM 451 C TRP A 30 4.386 -12.719 7.012 1.00 0.00 C ATOM 452 O TRP A 30 4.859 -13.374 7.941 1.00 0.00 O ATOM 453 CB TRP A 30 1.885 -12.672 7.039 1.00 0.00 C ATOM 454 CG TRP A 30 1.732 -13.260 8.409 1.00 0.00 C ATOM 455 CD1 TRP A 30 2.250 -12.770 9.573 1.00 0.00 C ATOM 456 CD2 TRP A 30 1.014 -14.449 8.756 1.00 0.00 C ATOM 457 NE1 TRP A 30 1.897 -13.583 10.624 1.00 0.00 N ATOM 458 CE2 TRP A 30 1.138 -14.619 10.148 1.00 0.00 C ATOM 459 CE3 TRP A 30 0.276 -15.385 8.026 1.00 0.00 C ATOM 460 CZ2 TRP A 30 0.553 -15.688 10.822 1.00 0.00 C ATOM 461 CZ3 TRP A 30 -0.304 -16.445 8.696 1.00 0.00 C ATOM 462 CH2 TRP A 30 -0.163 -16.589 10.083 1.00 0.00 C ATOM 0 H TRP A 30 2.839 -15.116 7.054 1.00 0.00 H new ATOM 0 HA TRP A 30 3.125 -12.766 5.288 1.00 0.00 H new ATOM 0 HB2 TRP A 30 1.940 -11.587 7.121 1.00 0.00 H new ATOM 0 HB3 TRP A 30 0.996 -12.902 6.451 1.00 0.00 H new ATOM 0 HD1 TRP A 30 2.849 -11.875 9.656 1.00 0.00 H new ATOM 0 HE1 TRP A 30 2.158 -13.438 11.599 1.00 0.00 H new ATOM 0 HE3 TRP A 30 0.161 -15.281 6.957 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 0.661 -15.802 11.891 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 -0.876 -17.175 8.142 1.00 0.00 H new ATOM 0 HH2 TRP A 30 -0.629 -17.428 10.578 1.00 0.00 H new ATOM 473 N CYS A 31 4.929 -11.587 6.574 1.00 0.00 N ATOM 474 CA CYS A 31 6.139 -11.038 7.173 1.00 0.00 C ATOM 475 C CYS A 31 5.926 -10.741 8.655 1.00 0.00 C ATOM 476 O CYS A 31 4.935 -10.120 9.039 1.00 0.00 O ATOM 477 CB CYS A 31 6.561 -9.762 6.442 1.00 0.00 C ATOM 478 SG CYS A 31 7.792 -10.032 5.126 1.00 0.00 S ATOM 0 H CYS A 31 4.550 -11.033 5.806 1.00 0.00 H new ATOM 0 HA CYS A 31 6.930 -11.782 7.079 1.00 0.00 H new ATOM 0 HB2 CYS A 31 5.677 -9.295 6.008 1.00 0.00 H new ATOM 0 HB3 CYS A 31 6.969 -9.058 7.168 1.00 0.00 H new ATOM 483 N LYS A 32 6.864 -11.189 9.483 1.00 0.00 N ATOM 484 CA LYS A 32 6.782 -10.971 10.922 1.00 0.00 C ATOM 485 C LYS A 32 8.095 -10.417 11.465 1.00 0.00 C ATOM 486 O LYS A 32 9.167 -10.700 10.929 1.00 0.00 O ATOM 487 CB LYS A 32 6.433 -12.278 11.638 1.00 0.00 C ATOM 488 CG LYS A 32 5.044 -12.799 11.310 1.00 0.00 C ATOM 489 CD LYS A 32 4.525 -13.726 12.396 1.00 0.00 C ATOM 490 CE LYS A 32 3.838 -12.951 13.510 1.00 0.00 C ATOM 491 NZ LYS A 32 4.805 -12.494 14.546 1.00 0.00 N ATOM 0 H LYS A 32 7.690 -11.706 9.181 1.00 0.00 H new ATOM 0 HA LYS A 32 5.995 -10.240 11.108 1.00 0.00 H new ATOM 0 HB2 LYS A 32 7.169 -13.036 11.371 1.00 0.00 H new ATOM 0 HB3 LYS A 32 6.510 -12.125 12.714 1.00 0.00 H new ATOM 0 HG2 LYS A 32 4.359 -11.960 11.189 1.00 0.00 H new ATOM 0 HG3 LYS A 32 5.069 -13.330 10.358 1.00 0.00 H new ATOM 0 HD2 LYS A 32 3.824 -14.440 11.962 1.00 0.00 H new ATOM 0 HD3 LYS A 32 5.352 -14.303 12.809 1.00 0.00 H new ATOM 0 HE2 LYS A 32 3.323 -12.088 13.088 1.00 0.00 H new ATOM 0 HE3 LYS A 32 3.078 -13.580 13.975 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 4.341 -12.492 15.477 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 5.621 -13.138 14.567 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 5.129 -11.532 14.318 1.00 0.00 H new ATOM 505 N TYR A 33 8.005 -9.629 12.530 1.00 0.00 N ATOM 506 CA TYR A 33 9.187 -9.035 13.144 1.00 0.00 C ATOM 507 C TYR A 33 10.031 -10.098 13.840 1.00 0.00 C ATOM 508 O TYR A 33 9.509 -11.103 14.322 1.00 0.00 O ATOM 509 CB TYR A 33 8.778 -7.955 14.147 1.00 0.00 C ATOM 510 CG TYR A 33 7.722 -8.409 15.129 1.00 0.00 C ATOM 511 CD1 TYR A 33 8.008 -9.371 16.090 1.00 0.00 C ATOM 512 CD2 TYR A 33 6.439 -7.878 15.096 1.00 0.00 C ATOM 513 CE1 TYR A 33 7.046 -9.790 16.990 1.00 0.00 C ATOM 514 CE2 TYR A 33 5.472 -8.289 15.992 1.00 0.00 C ATOM 515 CZ TYR A 33 5.780 -9.246 16.937 1.00 0.00 C ATOM 516 OH TYR A 33 4.819 -9.659 17.830 1.00 0.00 O ATOM 0 H TYR A 33 7.126 -9.386 12.987 1.00 0.00 H new ATOM 0 HA TYR A 33 9.786 -8.580 12.355 1.00 0.00 H new ATOM 0 HB2 TYR A 33 9.660 -7.631 14.699 1.00 0.00 H new ATOM 0 HB3 TYR A 33 8.406 -7.087 13.602 1.00 0.00 H new ATOM 0 HD1 TYR A 33 8.999 -9.799 16.135 1.00 0.00 H new ATOM 0 HD2 TYR A 33 6.193 -7.130 14.356 1.00 0.00 H new ATOM 0 HE1 TYR A 33 7.285 -10.539 17.730 1.00 0.00 H new ATOM 0 HE2 TYR A 33 4.480 -7.864 15.953 1.00 0.00 H new ATOM 0 HH TYR A 33 3.983 -9.177 17.658 1.00 0.00 H new