USER MOD reduce.3.24.130724 H: found=0, std=0, add=219, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 216 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 10 CYS SG : rot -10:sc= -0.997 USER MOD Set 1.2: A 13 CYS SG : rot -61:sc= -0.121 USER MOD Set 1.3: A 26 HIS : no HD1:sc= -4.95 K(o=-14,f=-17) USER MOD Set 1.4: A 31 HIS : no HD1:sc= -8.4! C(o=-14!,f=-14!) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ -153:sc= -0.0699 (180deg=-0.788) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 47:sc= 0.955 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 66 N TYR A 8 -5.132 -7.873 -5.701 1.00 0.00 N ATOM 67 CA TYR A 8 -3.960 -7.069 -6.027 1.00 0.00 C ATOM 68 C TYR A 8 -2.794 -7.405 -5.102 1.00 0.00 C ATOM 69 O TYR A 8 -2.964 -7.524 -3.888 1.00 0.00 O ATOM 70 CB TYR A 8 -4.293 -5.579 -5.926 1.00 0.00 C ATOM 71 CG TYR A 8 -5.579 -5.198 -6.623 1.00 0.00 C ATOM 72 CD1 TYR A 8 -5.644 -5.117 -8.008 1.00 0.00 C ATOM 73 CD2 TYR A 8 -6.730 -4.917 -5.896 1.00 0.00 C ATOM 74 CE1 TYR A 8 -6.817 -4.768 -8.650 1.00 0.00 C ATOM 75 CE2 TYR A 8 -7.907 -4.569 -6.529 1.00 0.00 C ATOM 76 CZ TYR A 8 -7.946 -4.496 -7.906 1.00 0.00 C ATOM 77 OH TYR A 8 -9.116 -4.148 -8.540 1.00 0.00 O ATOM 0 HA TYR A 8 -3.666 -7.300 -7.051 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -4.363 -5.301 -4.874 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -3.473 -5.002 -6.354 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -4.762 -5.331 -8.594 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -6.703 -4.972 -4.818 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -6.849 -4.709 -9.728 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -8.792 -4.355 -5.949 1.00 0.00 H new ATOM 0 HH TYR A 8 -9.816 -3.990 -7.872 1.00 0.00 H new ATOM 87 N VAL A 9 -1.609 -7.555 -5.685 1.00 0.00 N ATOM 88 CA VAL A 9 -0.413 -7.876 -4.914 1.00 0.00 C ATOM 89 C VAL A 9 0.755 -6.984 -5.317 1.00 0.00 C ATOM 90 O VAL A 9 0.992 -6.749 -6.503 1.00 0.00 O ATOM 91 CB VAL A 9 -0.007 -9.350 -5.096 1.00 0.00 C ATOM 92 CG1 VAL A 9 1.237 -9.666 -4.280 1.00 0.00 C ATOM 93 CG2 VAL A 9 -1.155 -10.271 -4.711 1.00 0.00 C ATOM 0 H VAL A 9 -1.451 -7.459 -6.688 1.00 0.00 H new ATOM 0 HA VAL A 9 -0.655 -7.701 -3.866 1.00 0.00 H new ATOM 0 HB VAL A 9 0.225 -9.517 -6.148 1.00 0.00 H new ATOM 0 HG11 VAL A 9 1.509 -10.712 -4.421 1.00 0.00 H new ATOM 0 HG12 VAL A 9 2.059 -9.030 -4.609 1.00 0.00 H new ATOM 0 HG13 VAL A 9 1.036 -9.483 -3.224 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -0.850 -11.309 -4.846 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -1.421 -10.104 -3.667 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -2.018 -10.061 -5.343 1.00 0.00 H new ATOM 103 N CYS A 10 1.485 -6.489 -4.323 1.00 0.00 N ATOM 104 CA CYS A 10 2.631 -5.623 -4.572 1.00 0.00 C ATOM 105 C CYS A 10 3.581 -6.255 -5.585 1.00 0.00 C ATOM 106 O CYS A 10 3.697 -7.478 -5.664 1.00 0.00 O ATOM 107 CB CYS A 10 3.376 -5.338 -3.266 1.00 0.00 C ATOM 108 SG CYS A 10 4.301 -3.769 -3.265 1.00 0.00 S ATOM 0 H CYS A 10 1.303 -6.673 -3.336 1.00 0.00 H new ATOM 0 HA CYS A 10 2.262 -4.684 -4.984 1.00 0.00 H new ATOM 0 HB2 CYS A 10 2.658 -5.325 -2.446 1.00 0.00 H new ATOM 0 HB3 CYS A 10 4.069 -6.156 -3.069 1.00 0.00 H new ATOM 0 HG CYS A 10 4.325 -3.279 -4.469 1.00 0.00 H new ATOM 113 N ALA A 11 4.259 -5.413 -6.358 1.00 0.00 N ATOM 114 CA ALA A 11 5.201 -5.888 -7.364 1.00 0.00 C ATOM 115 C ALA A 11 6.630 -5.868 -6.831 1.00 0.00 C ATOM 116 O ALA A 11 7.565 -6.277 -7.520 1.00 0.00 O ATOM 117 CB ALA A 11 5.094 -5.046 -8.626 1.00 0.00 C ATOM 0 H ALA A 11 4.173 -4.398 -6.307 1.00 0.00 H new ATOM 0 HA ALA A 11 4.946 -6.920 -7.606 1.00 0.00 H new ATOM 0 HB1 ALA A 11 5.803 -5.412 -9.369 1.00 0.00 H new ATOM 0 HB2 ALA A 11 4.082 -5.116 -9.025 1.00 0.00 H new ATOM 0 HB3 ALA A 11 5.320 -4.006 -8.390 1.00 0.00 H new ATOM 123 N LEU A 12 6.791 -5.390 -5.603 1.00 0.00 N ATOM 124 CA LEU A 12 8.108 -5.315 -4.978 1.00 0.00 C ATOM 125 C LEU A 12 8.243 -6.354 -3.869 1.00 0.00 C ATOM 126 O LEU A 12 9.017 -7.305 -3.986 1.00 0.00 O ATOM 127 CB LEU A 12 8.347 -3.915 -4.411 1.00 0.00 C ATOM 128 CG LEU A 12 8.200 -2.757 -5.400 1.00 0.00 C ATOM 129 CD1 LEU A 12 6.732 -2.488 -5.692 1.00 0.00 C ATOM 130 CD2 LEU A 12 8.876 -1.506 -4.859 1.00 0.00 C ATOM 0 H LEU A 12 6.027 -5.048 -5.020 1.00 0.00 H new ATOM 0 HA LEU A 12 8.858 -5.524 -5.741 1.00 0.00 H new ATOM 0 HB2 LEU A 12 7.651 -3.754 -3.588 1.00 0.00 H new ATOM 0 HB3 LEU A 12 9.352 -3.882 -3.990 1.00 0.00 H new ATOM 0 HG LEU A 12 8.689 -3.036 -6.333 1.00 0.00 H new ATOM 0 HD11 LEU A 12 6.647 -1.661 -6.397 1.00 0.00 H new ATOM 0 HD12 LEU A 12 6.277 -3.380 -6.122 1.00 0.00 H new ATOM 0 HD13 LEU A 12 6.218 -2.229 -4.766 1.00 0.00 H new ATOM 0 HD21 LEU A 12 8.762 -0.692 -5.575 1.00 0.00 H new ATOM 0 HD22 LEU A 12 8.415 -1.224 -3.912 1.00 0.00 H new ATOM 0 HD23 LEU A 12 9.936 -1.705 -4.701 1.00 0.00 H new ATOM 142 N CYS A 13 7.484 -6.168 -2.795 1.00 0.00 N ATOM 143 CA CYS A 13 7.518 -7.090 -1.665 1.00 0.00 C ATOM 144 C CYS A 13 6.623 -8.299 -1.923 1.00 0.00 C ATOM 145 O CYS A 13 6.664 -9.284 -1.184 1.00 0.00 O ATOM 146 CB CYS A 13 7.075 -6.377 -0.386 1.00 0.00 C ATOM 147 SG CYS A 13 5.335 -5.838 -0.400 1.00 0.00 S ATOM 0 H CYS A 13 6.837 -5.387 -2.683 1.00 0.00 H new ATOM 0 HA CYS A 13 8.543 -7.439 -1.542 1.00 0.00 H new ATOM 0 HB2 CYS A 13 7.231 -7.044 0.462 1.00 0.00 H new ATOM 0 HB3 CYS A 13 7.712 -5.507 -0.228 1.00 0.00 H new ATOM 0 HG CYS A 13 5.148 -5.001 -1.377 1.00 0.00 H new ATOM 152 N LEU A 14 5.817 -8.217 -2.976 1.00 0.00 N ATOM 153 CA LEU A 14 4.912 -9.305 -3.333 1.00 0.00 C ATOM 154 C LEU A 14 3.908 -9.566 -2.215 1.00 0.00 C ATOM 155 O LEU A 14 3.633 -10.715 -1.868 1.00 0.00 O ATOM 156 CB LEU A 14 5.706 -10.578 -3.629 1.00 0.00 C ATOM 157 CG LEU A 14 6.534 -10.570 -4.914 1.00 0.00 C ATOM 158 CD1 LEU A 14 5.625 -10.586 -6.134 1.00 0.00 C ATOM 159 CD2 LEU A 14 7.454 -9.358 -4.948 1.00 0.00 C ATOM 0 H LEU A 14 5.771 -7.409 -3.597 1.00 0.00 H new ATOM 0 HA LEU A 14 4.363 -9.011 -4.228 1.00 0.00 H new ATOM 0 HB2 LEU A 14 6.376 -10.767 -2.790 1.00 0.00 H new ATOM 0 HB3 LEU A 14 5.009 -11.414 -3.675 1.00 0.00 H new ATOM 0 HG LEU A 14 7.150 -11.469 -4.933 1.00 0.00 H new ATOM 0 HD11 LEU A 14 6.231 -10.580 -7.040 1.00 0.00 H new ATOM 0 HD12 LEU A 14 5.008 -11.484 -6.116 1.00 0.00 H new ATOM 0 HD13 LEU A 14 4.983 -9.705 -6.121 1.00 0.00 H new ATOM 0 HD21 LEU A 14 8.036 -9.369 -5.870 1.00 0.00 H new ATOM 0 HD22 LEU A 14 6.857 -8.447 -4.906 1.00 0.00 H new ATOM 0 HD23 LEU A 14 8.129 -9.389 -4.093 1.00 0.00 H new ATOM 171 N LYS A 15 3.360 -8.492 -1.656 1.00 0.00 N ATOM 172 CA LYS A 15 2.382 -8.604 -0.580 1.00 0.00 C ATOM 173 C LYS A 15 0.979 -8.279 -1.083 1.00 0.00 C ATOM 174 O LYS A 15 0.756 -7.241 -1.705 1.00 0.00 O ATOM 175 CB LYS A 15 2.752 -7.666 0.572 1.00 0.00 C ATOM 176 CG LYS A 15 1.760 -7.695 1.722 1.00 0.00 C ATOM 177 CD LYS A 15 2.427 -7.347 3.042 1.00 0.00 C ATOM 178 CE LYS A 15 1.608 -7.835 4.227 1.00 0.00 C ATOM 179 NZ LYS A 15 0.547 -6.861 4.606 1.00 0.00 N ATOM 0 H LYS A 15 3.577 -7.534 -1.930 1.00 0.00 H new ATOM 0 HA LYS A 15 2.390 -9.633 -0.221 1.00 0.00 H new ATOM 0 HB2 LYS A 15 3.739 -7.937 0.947 1.00 0.00 H new ATOM 0 HB3 LYS A 15 2.824 -6.647 0.191 1.00 0.00 H new ATOM 0 HG2 LYS A 15 0.952 -6.991 1.525 1.00 0.00 H new ATOM 0 HG3 LYS A 15 1.310 -8.685 1.791 1.00 0.00 H new ATOM 0 HD2 LYS A 15 3.421 -7.793 3.077 1.00 0.00 H new ATOM 0 HD3 LYS A 15 2.560 -6.267 3.110 1.00 0.00 H new ATOM 0 HE2 LYS A 15 1.150 -8.794 3.982 1.00 0.00 H new ATOM 0 HE3 LYS A 15 2.267 -8.004 5.079 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 0.011 -7.230 5.417 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 0.985 -5.954 4.864 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -0.097 -6.718 3.802 1.00 0.00 H new ATOM 193 N LYS A 16 0.036 -9.174 -0.810 1.00 0.00 N ATOM 194 CA LYS A 16 -1.346 -8.983 -1.232 1.00 0.00 C ATOM 195 C LYS A 16 -2.107 -8.121 -0.229 1.00 0.00 C ATOM 196 O LYS A 16 -1.938 -8.265 0.982 1.00 0.00 O ATOM 197 CB LYS A 16 -2.044 -10.335 -1.391 1.00 0.00 C ATOM 198 CG LYS A 16 -3.359 -10.256 -2.147 1.00 0.00 C ATOM 199 CD LYS A 16 -3.604 -11.507 -2.974 1.00 0.00 C ATOM 200 CE LYS A 16 -3.826 -12.725 -2.089 1.00 0.00 C ATOM 201 NZ LYS A 16 -2.550 -13.433 -1.790 1.00 0.00 N ATOM 0 H LYS A 16 0.204 -10.040 -0.298 1.00 0.00 H new ATOM 0 HA LYS A 16 -1.338 -8.470 -2.194 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -1.376 -11.020 -1.912 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -2.227 -10.758 -0.403 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -4.178 -10.120 -1.441 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -3.352 -9.383 -2.800 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -4.474 -11.357 -3.614 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -2.752 -11.683 -3.631 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -4.297 -12.415 -1.156 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -4.515 -13.411 -2.581 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -2.745 -14.438 -1.605 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -1.908 -13.349 -2.603 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -2.105 -13.007 -0.952 1.00 0.00 H new ATOM 215 N PHE A 17 -2.947 -7.228 -0.741 1.00 0.00 N ATOM 216 CA PHE A 17 -3.734 -6.343 0.110 1.00 0.00 C ATOM 217 C PHE A 17 -5.228 -6.541 -0.134 1.00 0.00 C ATOM 218 O PHE A 17 -5.629 -7.310 -1.008 1.00 0.00 O ATOM 219 CB PHE A 17 -3.354 -4.883 -0.145 1.00 0.00 C ATOM 220 CG PHE A 17 -1.916 -4.576 0.162 1.00 0.00 C ATOM 221 CD1 PHE A 17 -0.902 -5.062 -0.648 1.00 0.00 C ATOM 222 CD2 PHE A 17 -1.578 -3.802 1.260 1.00 0.00 C ATOM 223 CE1 PHE A 17 0.422 -4.781 -0.369 1.00 0.00 C ATOM 224 CE2 PHE A 17 -0.256 -3.518 1.544 1.00 0.00 C ATOM 225 CZ PHE A 17 0.745 -4.009 0.729 1.00 0.00 C ATOM 0 H PHE A 17 -3.100 -7.098 -1.741 1.00 0.00 H new ATOM 0 HA PHE A 17 -3.516 -6.591 1.149 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -3.554 -4.641 -1.189 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -3.992 -4.239 0.460 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -1.149 -5.667 -1.507 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -2.357 -3.416 1.901 1.00 0.00 H new ATOM 0 HE1 PHE A 17 1.203 -5.165 -1.009 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -0.006 -2.913 2.403 1.00 0.00 H new ATOM 0 HZ PHE A 17 1.779 -3.789 0.950 1.00 0.00 H new ATOM 235 N VAL A 18 -6.046 -5.842 0.646 1.00 0.00 N ATOM 236 CA VAL A 18 -7.495 -5.940 0.515 1.00 0.00 C ATOM 237 C VAL A 18 -7.994 -5.140 -0.683 1.00 0.00 C ATOM 238 O VAL A 18 -8.900 -5.571 -1.396 1.00 0.00 O ATOM 239 CB VAL A 18 -8.208 -5.440 1.786 1.00 0.00 C ATOM 240 CG1 VAL A 18 -7.779 -4.018 2.114 1.00 0.00 C ATOM 241 CG2 VAL A 18 -9.718 -5.524 1.617 1.00 0.00 C ATOM 0 H VAL A 18 -5.730 -5.202 1.375 1.00 0.00 H new ATOM 0 HA VAL A 18 -7.729 -6.994 0.367 1.00 0.00 H new ATOM 0 HB VAL A 18 -7.922 -6.082 2.619 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -8.293 -3.682 3.015 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -6.702 -3.992 2.279 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -8.035 -3.360 1.283 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -10.206 -5.167 2.524 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -10.025 -4.906 0.773 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -10.007 -6.559 1.433 1.00 0.00 H new ATOM 251 N SER A 19 -7.397 -3.973 -0.899 1.00 0.00 N ATOM 252 CA SER A 19 -7.783 -3.111 -2.009 1.00 0.00 C ATOM 253 C SER A 19 -6.556 -2.472 -2.653 1.00 0.00 C ATOM 254 O SER A 19 -5.474 -2.447 -2.065 1.00 0.00 O ATOM 255 CB SER A 19 -8.744 -2.022 -1.527 1.00 0.00 C ATOM 256 OG SER A 19 -10.026 -2.560 -1.252 1.00 0.00 O ATOM 0 H SER A 19 -6.644 -3.603 -0.320 1.00 0.00 H new ATOM 0 HA SER A 19 -8.286 -3.726 -2.756 1.00 0.00 H new ATOM 0 HB2 SER A 19 -8.344 -1.550 -0.630 1.00 0.00 H new ATOM 0 HB3 SER A 19 -8.828 -1.244 -2.286 1.00 0.00 H new ATOM 0 HG SER A 19 -10.622 -1.845 -0.944 1.00 0.00 H new ATOM 262 N SER A 20 -6.732 -1.957 -3.866 1.00 0.00 N ATOM 263 CA SER A 20 -5.639 -1.321 -4.592 1.00 0.00 C ATOM 264 C SER A 20 -5.037 -0.179 -3.779 1.00 0.00 C ATOM 265 O SER A 20 -3.846 -0.186 -3.466 1.00 0.00 O ATOM 266 CB SER A 20 -6.133 -0.796 -5.942 1.00 0.00 C ATOM 267 OG SER A 20 -6.201 -1.837 -6.900 1.00 0.00 O ATOM 0 H SER A 20 -7.621 -1.968 -4.366 1.00 0.00 H new ATOM 0 HA SER A 20 -4.865 -2.069 -4.762 1.00 0.00 H new ATOM 0 HB2 SER A 20 -7.117 -0.344 -5.822 1.00 0.00 H new ATOM 0 HB3 SER A 20 -5.464 -0.013 -6.298 1.00 0.00 H new ATOM 0 HG SER A 20 -6.653 -2.613 -6.508 1.00 0.00 H new ATOM 273 N ILE A 21 -5.869 0.800 -3.440 1.00 0.00 N ATOM 274 CA ILE A 21 -5.420 1.948 -2.662 1.00 0.00 C ATOM 275 C ILE A 21 -4.424 1.528 -1.587 1.00 0.00 C ATOM 276 O ILE A 21 -3.278 1.979 -1.578 1.00 0.00 O ATOM 277 CB ILE A 21 -6.604 2.673 -1.994 1.00 0.00 C ATOM 278 CG1 ILE A 21 -7.433 3.415 -3.044 1.00 0.00 C ATOM 279 CG2 ILE A 21 -6.102 3.637 -0.929 1.00 0.00 C ATOM 280 CD1 ILE A 21 -6.628 4.393 -3.870 1.00 0.00 C ATOM 0 H ILE A 21 -6.857 0.821 -3.692 1.00 0.00 H new ATOM 0 HA ILE A 21 -4.933 2.630 -3.359 1.00 0.00 H new ATOM 0 HB ILE A 21 -7.241 1.931 -1.513 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -7.898 2.687 -3.709 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -8.240 3.952 -2.545 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -6.950 4.142 -0.466 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -5.550 3.084 -0.169 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -5.446 4.377 -1.388 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -7.281 4.882 -4.593 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -6.185 5.144 -3.216 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -5.837 3.859 -4.397 1.00 0.00 H new ATOM 292 N ARG A 22 -4.867 0.660 -0.683 1.00 0.00 N ATOM 293 CA ARG A 22 -4.014 0.178 0.397 1.00 0.00 C ATOM 294 C ARG A 22 -2.654 -0.260 -0.139 1.00 0.00 C ATOM 295 O ARG A 22 -1.620 -0.005 0.479 1.00 0.00 O ATOM 296 CB ARG A 22 -4.687 -0.987 1.125 1.00 0.00 C ATOM 297 CG ARG A 22 -5.538 -0.555 2.308 1.00 0.00 C ATOM 298 CD ARG A 22 -6.823 0.119 1.854 1.00 0.00 C ATOM 299 NE ARG A 22 -6.637 1.548 1.619 1.00 0.00 N ATOM 300 CZ ARG A 22 -6.298 2.412 2.570 1.00 0.00 C ATOM 301 NH1 ARG A 22 -6.109 1.993 3.813 1.00 0.00 N ATOM 302 NH2 ARG A 22 -6.148 3.697 2.278 1.00 0.00 N ATOM 0 H ARG A 22 -5.812 0.276 -0.677 1.00 0.00 H new ATOM 0 HA ARG A 22 -3.861 0.997 1.100 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -5.312 -1.533 0.419 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -3.920 -1.679 1.473 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -5.779 -1.424 2.921 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -4.969 0.130 2.936 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -7.178 -0.356 0.939 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -7.595 -0.027 2.609 1.00 0.00 H new ATOM 0 HE ARG A 22 -6.775 1.903 0.673 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -6.224 1.006 4.041 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -5.849 2.658 4.541 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -6.293 4.023 1.322 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -5.888 4.359 3.009 1.00 0.00 H new ATOM 316 N LEU A 23 -2.663 -0.920 -1.292 1.00 0.00 N ATOM 317 CA LEU A 23 -1.431 -1.395 -1.911 1.00 0.00 C ATOM 318 C LEU A 23 -0.604 -0.228 -2.441 1.00 0.00 C ATOM 319 O LEU A 23 0.602 -0.151 -2.205 1.00 0.00 O ATOM 320 CB LEU A 23 -1.750 -2.366 -3.049 1.00 0.00 C ATOM 321 CG LEU A 23 -0.697 -2.476 -4.153 1.00 0.00 C ATOM 322 CD1 LEU A 23 0.625 -2.967 -3.583 1.00 0.00 C ATOM 323 CD2 LEU A 23 -1.180 -3.403 -5.259 1.00 0.00 C ATOM 0 H LEU A 23 -3.510 -1.138 -1.817 1.00 0.00 H new ATOM 0 HA LEU A 23 -0.848 -1.915 -1.151 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -1.904 -3.357 -2.622 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -2.694 -2.064 -3.503 1.00 0.00 H new ATOM 0 HG LEU A 23 -0.540 -1.485 -4.579 1.00 0.00 H new ATOM 0 HD11 LEU A 23 1.362 -3.039 -4.383 1.00 0.00 H new ATOM 0 HD12 LEU A 23 0.978 -2.266 -2.827 1.00 0.00 H new ATOM 0 HD13 LEU A 23 0.484 -3.948 -3.130 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -0.419 -3.470 -6.036 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -1.366 -4.395 -4.847 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -2.102 -3.009 -5.687 1.00 0.00 H new ATOM 335 N ARG A 24 -1.260 0.679 -3.157 1.00 0.00 N ATOM 336 CA ARG A 24 -0.585 1.843 -3.719 1.00 0.00 C ATOM 337 C ARG A 24 0.195 2.592 -2.643 1.00 0.00 C ATOM 338 O ARG A 24 1.426 2.574 -2.629 1.00 0.00 O ATOM 339 CB ARG A 24 -1.601 2.781 -4.374 1.00 0.00 C ATOM 340 CG ARG A 24 -1.908 2.433 -5.821 1.00 0.00 C ATOM 341 CD ARG A 24 -3.291 2.915 -6.229 1.00 0.00 C ATOM 342 NE ARG A 24 -3.627 2.521 -7.594 1.00 0.00 N ATOM 343 CZ ARG A 24 -4.873 2.389 -8.036 1.00 0.00 C ATOM 344 NH1 ARG A 24 -5.896 2.619 -7.223 1.00 0.00 N ATOM 345 NH2 ARG A 24 -5.099 2.027 -9.292 1.00 0.00 N ATOM 0 H ARG A 24 -2.258 0.630 -3.362 1.00 0.00 H new ATOM 0 HA ARG A 24 0.118 1.494 -4.476 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -2.527 2.758 -3.799 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -1.223 3.802 -4.327 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -1.158 2.883 -6.471 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -1.843 1.354 -5.958 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -4.034 2.510 -5.542 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -3.336 4.001 -6.143 1.00 0.00 H new ATOM 0 HE ARG A 24 -2.863 2.337 -8.244 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -5.727 2.898 -6.257 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -6.852 2.517 -7.564 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -4.315 1.849 -9.920 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -6.056 1.926 -9.629 1.00 0.00 H new ATOM 359 N SER A 25 -0.530 3.250 -1.743 1.00 0.00 N ATOM 360 CA SER A 25 0.094 4.009 -0.666 1.00 0.00 C ATOM 361 C SER A 25 1.175 3.183 0.025 1.00 0.00 C ATOM 362 O SER A 25 2.247 3.692 0.354 1.00 0.00 O ATOM 363 CB SER A 25 -0.958 4.447 0.354 1.00 0.00 C ATOM 364 OG SER A 25 -0.384 5.260 1.363 1.00 0.00 O ATOM 0 H SER A 25 -1.550 3.272 -1.739 1.00 0.00 H new ATOM 0 HA SER A 25 0.559 4.894 -1.101 1.00 0.00 H new ATOM 0 HB2 SER A 25 -1.752 4.996 -0.151 1.00 0.00 H new ATOM 0 HB3 SER A 25 -1.417 3.569 0.808 1.00 0.00 H new ATOM 0 HG SER A 25 -1.078 5.528 2.001 1.00 0.00 H new ATOM 370 N HIS A 26 0.886 1.904 0.242 1.00 0.00 N ATOM 371 CA HIS A 26 1.833 1.005 0.893 1.00 0.00 C ATOM 372 C HIS A 26 3.205 1.090 0.232 1.00 0.00 C ATOM 373 O HIS A 26 4.233 1.087 0.910 1.00 0.00 O ATOM 374 CB HIS A 26 1.319 -0.434 0.844 1.00 0.00 C ATOM 375 CG HIS A 26 2.410 -1.460 0.831 1.00 0.00 C ATOM 376 ND1 HIS A 26 2.892 -2.060 1.975 1.00 0.00 N ATOM 377 CD2 HIS A 26 3.112 -1.992 -0.197 1.00 0.00 C ATOM 378 CE1 HIS A 26 3.845 -2.916 1.651 1.00 0.00 C ATOM 379 NE2 HIS A 26 3.998 -2.894 0.339 1.00 0.00 N ATOM 0 H HIS A 26 0.004 1.466 -0.023 1.00 0.00 H new ATOM 0 HA HIS A 26 1.931 1.313 1.934 1.00 0.00 H new ATOM 0 HB2 HIS A 26 0.676 -0.611 1.706 1.00 0.00 H new ATOM 0 HB3 HIS A 26 0.702 -0.561 -0.046 1.00 0.00 H new ATOM 0 HD2 HIS A 26 2.997 -1.752 -1.244 1.00 0.00 H new ATOM 0 HE1 HIS A 26 4.404 -3.530 2.342 1.00 0.00 H new ATOM 0 HE2 HIS A 26 4.665 -3.456 -0.190 1.00 0.00 H new ATOM 387 N ILE A 27 3.214 1.166 -1.095 1.00 0.00 N ATOM 388 CA ILE A 27 4.460 1.252 -1.846 1.00 0.00 C ATOM 389 C ILE A 27 5.093 2.632 -1.703 1.00 0.00 C ATOM 390 O ILE A 27 6.275 2.817 -1.996 1.00 0.00 O ATOM 391 CB ILE A 27 4.237 0.955 -3.341 1.00 0.00 C ATOM 392 CG1 ILE A 27 3.457 -0.351 -3.513 1.00 0.00 C ATOM 393 CG2 ILE A 27 5.570 0.881 -4.070 1.00 0.00 C ATOM 394 CD1 ILE A 27 2.745 -0.459 -4.843 1.00 0.00 C ATOM 0 H ILE A 27 2.373 1.170 -1.672 1.00 0.00 H new ATOM 0 HA ILE A 27 5.132 0.501 -1.431 1.00 0.00 H new ATOM 0 HB ILE A 27 3.652 1.766 -3.774 1.00 0.00 H new ATOM 0 HG12 ILE A 27 4.143 -1.191 -3.408 1.00 0.00 H new ATOM 0 HG13 ILE A 27 2.725 -0.436 -2.710 1.00 0.00 H new ATOM 0 HG21 ILE A 27 5.396 0.671 -5.125 1.00 0.00 H new ATOM 0 HG22 ILE A 27 6.092 1.833 -3.971 1.00 0.00 H new ATOM 0 HG23 ILE A 27 6.178 0.087 -3.637 1.00 0.00 H new ATOM 0 HD11 ILE A 27 2.213 -1.409 -4.895 1.00 0.00 H new ATOM 0 HD12 ILE A 27 2.033 0.361 -4.942 1.00 0.00 H new ATOM 0 HD13 ILE A 27 3.474 -0.406 -5.651 1.00 0.00 H new ATOM 406 N ARG A 28 4.301 3.597 -1.250 1.00 0.00 N ATOM 407 CA ARG A 28 4.784 4.960 -1.067 1.00 0.00 C ATOM 408 C ARG A 28 5.311 5.165 0.351 1.00 0.00 C ATOM 409 O ARG A 28 5.893 6.203 0.663 1.00 0.00 O ATOM 410 CB ARG A 28 3.667 5.964 -1.357 1.00 0.00 C ATOM 411 CG ARG A 28 2.869 5.642 -2.609 1.00 0.00 C ATOM 412 CD ARG A 28 3.751 5.643 -3.848 1.00 0.00 C ATOM 413 NE ARG A 28 3.013 6.034 -5.046 1.00 0.00 N ATOM 414 CZ ARG A 28 2.539 7.258 -5.251 1.00 0.00 C ATOM 415 NH1 ARG A 28 2.726 8.205 -4.342 1.00 0.00 N ATOM 416 NH2 ARG A 28 1.877 7.536 -6.366 1.00 0.00 N ATOM 0 H ARG A 28 3.321 3.460 -1.003 1.00 0.00 H new ATOM 0 HA ARG A 28 5.602 5.125 -1.768 1.00 0.00 H new ATOM 0 HB2 ARG A 28 2.990 5.998 -0.504 1.00 0.00 H new ATOM 0 HB3 ARG A 28 4.101 6.959 -1.459 1.00 0.00 H new ATOM 0 HG2 ARG A 28 2.396 4.666 -2.499 1.00 0.00 H new ATOM 0 HG3 ARG A 28 2.069 6.373 -2.730 1.00 0.00 H new ATOM 0 HD2 ARG A 28 4.586 6.327 -3.698 1.00 0.00 H new ATOM 0 HD3 ARG A 28 4.175 4.649 -3.992 1.00 0.00 H new ATOM 0 HE ARG A 28 2.853 5.328 -5.765 1.00 0.00 H new ATOM 0 HH11 ARG A 28 3.235 7.994 -3.483 1.00 0.00 H new ATOM 0 HH12 ARG A 28 2.361 9.144 -4.501 1.00 0.00 H new ATOM 0 HH21 ARG A 28 1.731 6.810 -7.067 1.00 0.00 H new ATOM 0 HH22 ARG A 28 1.513 8.476 -6.522 1.00 0.00 H new ATOM 430 N GLU A 29 5.102 4.167 1.204 1.00 0.00 N ATOM 431 CA GLU A 29 5.555 4.239 2.588 1.00 0.00 C ATOM 432 C GLU A 29 6.723 3.287 2.829 1.00 0.00 C ATOM 433 O GLU A 29 7.715 3.651 3.461 1.00 0.00 O ATOM 434 CB GLU A 29 4.406 3.904 3.542 1.00 0.00 C ATOM 435 CG GLU A 29 3.615 2.673 3.134 1.00 0.00 C ATOM 436 CD GLU A 29 2.517 2.331 4.122 1.00 0.00 C ATOM 437 OE1 GLU A 29 1.715 3.229 4.453 1.00 0.00 O ATOM 438 OE2 GLU A 29 2.459 1.164 4.563 1.00 0.00 O ATOM 0 H GLU A 29 4.622 3.300 0.961 1.00 0.00 H new ATOM 0 HA GLU A 29 5.893 5.257 2.780 1.00 0.00 H new ATOM 0 HB2 GLU A 29 4.809 3.751 4.543 1.00 0.00 H new ATOM 0 HB3 GLU A 29 3.730 4.758 3.597 1.00 0.00 H new ATOM 0 HG2 GLU A 29 3.175 2.838 2.150 1.00 0.00 H new ATOM 0 HG3 GLU A 29 4.293 1.824 3.042 1.00 0.00 H new ATOM 445 N VAL A 30 6.598 2.066 2.320 1.00 0.00 N ATOM 446 CA VAL A 30 7.643 1.061 2.478 1.00 0.00 C ATOM 447 C VAL A 30 8.628 1.105 1.315 1.00 0.00 C ATOM 448 O VAL A 30 9.822 0.858 1.489 1.00 0.00 O ATOM 449 CB VAL A 30 7.048 -0.356 2.580 1.00 0.00 C ATOM 450 CG1 VAL A 30 5.961 -0.404 3.642 1.00 0.00 C ATOM 451 CG2 VAL A 30 6.507 -0.804 1.231 1.00 0.00 C ATOM 0 H VAL A 30 5.783 1.748 1.795 1.00 0.00 H new ATOM 0 HA VAL A 30 8.169 1.293 3.404 1.00 0.00 H new ATOM 0 HB VAL A 30 7.841 -1.044 2.875 1.00 0.00 H new ATOM 0 HG11 VAL A 30 5.553 -1.413 3.699 1.00 0.00 H new ATOM 0 HG12 VAL A 30 6.384 -0.128 4.608 1.00 0.00 H new ATOM 0 HG13 VAL A 30 5.166 0.295 3.381 1.00 0.00 H new ATOM 0 HG21 VAL A 30 6.090 -1.807 1.321 1.00 0.00 H new ATOM 0 HG22 VAL A 30 5.728 -0.115 0.905 1.00 0.00 H new ATOM 0 HG23 VAL A 30 7.315 -0.811 0.499 1.00 0.00 H new ATOM 461 N HIS A 31 8.120 1.420 0.128 1.00 0.00 N ATOM 462 CA HIS A 31 8.955 1.498 -1.065 1.00 0.00 C ATOM 463 C HIS A 31 9.068 2.938 -1.557 1.00 0.00 C ATOM 464 O HIS A 31 9.831 3.232 -2.476 1.00 0.00 O ATOM 465 CB HIS A 31 8.384 0.612 -2.172 1.00 0.00 C ATOM 466 CG HIS A 31 8.097 -0.790 -1.729 1.00 0.00 C ATOM 467 ND1 HIS A 31 9.057 -1.619 -1.187 1.00 0.00 N ATOM 468 CD2 HIS A 31 6.950 -1.508 -1.749 1.00 0.00 C ATOM 469 CE1 HIS A 31 8.512 -2.786 -0.894 1.00 0.00 C ATOM 470 NE2 HIS A 31 7.234 -2.745 -1.225 1.00 0.00 N ATOM 0 H HIS A 31 7.134 1.625 -0.033 1.00 0.00 H new ATOM 0 HA HIS A 31 9.952 1.143 -0.804 1.00 0.00 H new ATOM 0 HB2 HIS A 31 7.465 1.061 -2.547 1.00 0.00 H new ATOM 0 HB3 HIS A 31 9.088 0.585 -3.004 1.00 0.00 H new ATOM 0 HD2 HIS A 31 5.990 -1.171 -2.110 1.00 0.00 H new ATOM 0 HE1 HIS A 31 9.025 -3.631 -0.458 1.00 0.00 H new ATOM 0 HE2 HIS A 31 6.567 -3.508 -1.110 1.00 0.00 H new ATOM 478 N GLY A 32 8.302 3.831 -0.938 1.00 0.00 N ATOM 479 CA GLY A 32 8.330 5.229 -1.328 1.00 0.00 C ATOM 480 C GLY A 32 8.563 5.412 -2.814 1.00 0.00 C ATOM 481 O GLY A 32 9.630 5.861 -3.232 1.00 0.00 O ATOM 0 H GLY A 32 7.663 3.612 -0.174 1.00 0.00 H new ATOM 0 HA2 GLY A 32 7.387 5.699 -1.051 1.00 0.00 H new ATOM 0 HA3 GLY A 32 9.117 5.742 -0.774 1.00 0.00 H new