USER MOD reduce.3.24.130724 H: found=0, std=0, add=200, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 197 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 13 HIS : no HD1:sc= -0.0145 K(o=-0.1,f=-0.97) USER MOD Set 1.2: A 29 MET CE :methyl -163:sc= -0.0865 (180deg=-0.923) USER MOD Set 2.1: A 12 CYS SG : rot -157:sc= 2.53 USER MOD Set 2.2: A 15 CYS SG : rot -146:sc= 2.12 USER MOD Set 2.3: A 28 HIS : no HD1:sc= 0.206 K(o=4.9,f=1.7) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 174:sc= 0.543 (180deg=0.505) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 ASN : amide:sc= 1.18 K(o=1.2,f=0) USER MOD ----------------------------------------------------------------- ATOM 87 N LEU A 9 5.990 3.180 -4.837 1.00 0.00 N ATOM 88 CA LEU A 9 5.388 3.011 -6.165 1.00 0.00 C ATOM 89 C LEU A 9 3.890 2.652 -6.131 1.00 0.00 C ATOM 90 O LEU A 9 3.180 2.912 -7.106 1.00 0.00 O ATOM 91 CB LEU A 9 6.180 1.922 -6.910 1.00 0.00 C ATOM 92 CG LEU A 9 7.619 2.299 -7.311 1.00 0.00 C ATOM 93 CD1 LEU A 9 8.290 1.099 -7.982 1.00 0.00 C ATOM 94 CD2 LEU A 9 7.676 3.476 -8.287 1.00 0.00 C ATOM 0 HA LEU A 9 5.443 3.970 -6.679 1.00 0.00 H new ATOM 0 HB2 LEU A 9 6.219 1.033 -6.281 1.00 0.00 H new ATOM 0 HB3 LEU A 9 5.630 1.651 -7.811 1.00 0.00 H new ATOM 0 HG LEU A 9 8.133 2.591 -6.395 1.00 0.00 H new ATOM 0 HD11 LEU A 9 9.308 1.364 -8.267 1.00 0.00 H new ATOM 0 HD12 LEU A 9 8.314 0.260 -7.287 1.00 0.00 H new ATOM 0 HD13 LEU A 9 7.726 0.817 -8.871 1.00 0.00 H new ATOM 0 HD21 LEU A 9 8.715 3.695 -8.533 1.00 0.00 H new ATOM 0 HD22 LEU A 9 7.134 3.220 -9.198 1.00 0.00 H new ATOM 0 HD23 LEU A 9 7.219 4.352 -7.827 1.00 0.00 H new ATOM 106 N TYR A 10 3.410 2.078 -5.025 1.00 0.00 N ATOM 107 CA TYR A 10 2.041 1.566 -4.860 1.00 0.00 C ATOM 108 C TYR A 10 1.347 2.206 -3.655 1.00 0.00 C ATOM 109 O TYR A 10 1.982 2.454 -2.631 1.00 0.00 O ATOM 110 CB TYR A 10 2.076 0.036 -4.742 1.00 0.00 C ATOM 111 CG TYR A 10 2.729 -0.626 -5.942 1.00 0.00 C ATOM 112 CD1 TYR A 10 4.126 -0.799 -5.974 1.00 0.00 C ATOM 113 CD2 TYR A 10 1.949 -0.996 -7.055 1.00 0.00 C ATOM 114 CE1 TYR A 10 4.748 -1.323 -7.124 1.00 0.00 C ATOM 115 CE2 TYR A 10 2.566 -1.529 -8.203 1.00 0.00 C ATOM 116 CZ TYR A 10 3.969 -1.685 -8.243 1.00 0.00 C ATOM 117 OH TYR A 10 4.577 -2.198 -9.348 1.00 0.00 O ATOM 0 H TYR A 10 3.981 1.951 -4.189 1.00 0.00 H new ATOM 0 HA TYR A 10 1.456 1.836 -5.739 1.00 0.00 H new ATOM 0 HB2 TYR A 10 2.618 -0.243 -3.838 1.00 0.00 H new ATOM 0 HB3 TYR A 10 1.059 -0.340 -4.633 1.00 0.00 H new ATOM 0 HD1 TYR A 10 4.722 -0.529 -5.115 1.00 0.00 H new ATOM 0 HD2 TYR A 10 0.877 -0.871 -7.028 1.00 0.00 H new ATOM 0 HE1 TYR A 10 5.821 -1.448 -7.149 1.00 0.00 H new ATOM 0 HE2 TYR A 10 1.966 -1.819 -9.053 1.00 0.00 H new ATOM 0 HH TYR A 10 3.902 -2.397 -10.030 1.00 0.00 H new ATOM 127 N ASP A 11 0.041 2.457 -3.765 1.00 0.00 N ATOM 128 CA ASP A 11 -0.743 3.210 -2.779 1.00 0.00 C ATOM 129 C ASP A 11 -2.086 2.554 -2.414 1.00 0.00 C ATOM 130 O ASP A 11 -2.736 1.902 -3.238 1.00 0.00 O ATOM 131 CB ASP A 11 -0.944 4.655 -3.266 1.00 0.00 C ATOM 132 CG ASP A 11 -1.891 4.765 -4.477 1.00 0.00 C ATOM 133 OD1 ASP A 11 -1.477 4.423 -5.611 1.00 0.00 O ATOM 134 OD2 ASP A 11 -3.041 5.234 -4.306 1.00 0.00 O ATOM 0 H ASP A 11 -0.515 2.136 -4.558 1.00 0.00 H new ATOM 0 HA ASP A 11 -0.165 3.210 -1.855 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -1.342 5.255 -2.447 1.00 0.00 H new ATOM 0 HB3 ASP A 11 0.024 5.079 -3.531 1.00 0.00 H new ATOM 139 N CYS A 12 -2.486 2.755 -1.158 1.00 0.00 N ATOM 140 CA CYS A 12 -3.793 2.424 -0.594 1.00 0.00 C ATOM 141 C CYS A 12 -4.810 3.544 -0.893 1.00 0.00 C ATOM 142 O CYS A 12 -4.498 4.731 -0.753 1.00 0.00 O ATOM 143 CB CYS A 12 -3.576 2.204 0.910 1.00 0.00 C ATOM 144 SG CYS A 12 -5.147 1.928 1.779 1.00 0.00 S ATOM 0 H CYS A 12 -1.868 3.179 -0.466 1.00 0.00 H new ATOM 0 HA CYS A 12 -4.212 1.522 -1.040 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -2.920 1.347 1.062 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -3.071 3.071 1.336 1.00 0.00 H new ATOM 0 HG CYS A 12 -5.002 2.215 3.039 1.00 0.00 H new ATOM 149 N HIS A 13 -6.039 3.177 -1.273 1.00 0.00 N ATOM 150 CA HIS A 13 -7.128 4.129 -1.544 1.00 0.00 C ATOM 151 C HIS A 13 -8.066 4.371 -0.342 1.00 0.00 C ATOM 152 O HIS A 13 -9.034 5.127 -0.461 1.00 0.00 O ATOM 153 CB HIS A 13 -7.872 3.735 -2.830 1.00 0.00 C ATOM 154 CG HIS A 13 -8.703 2.476 -2.759 1.00 0.00 C ATOM 155 ND1 HIS A 13 -8.381 1.256 -3.314 1.00 0.00 N ATOM 156 CD2 HIS A 13 -9.971 2.362 -2.253 1.00 0.00 C ATOM 157 CE1 HIS A 13 -9.422 0.425 -3.136 1.00 0.00 C ATOM 158 NE2 HIS A 13 -10.421 1.056 -2.491 1.00 0.00 N ATOM 0 H HIS A 13 -6.311 2.202 -1.403 1.00 0.00 H new ATOM 0 HA HIS A 13 -6.669 5.104 -1.709 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -8.524 4.561 -3.115 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -7.139 3.617 -3.628 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -10.528 3.143 -1.757 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -9.453 -0.604 -3.464 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -11.325 0.663 -2.228 1.00 0.00 H new ATOM 166 N ILE A 14 -7.793 3.745 0.812 1.00 0.00 N ATOM 167 CA ILE A 14 -8.639 3.805 2.019 1.00 0.00 C ATOM 168 C ILE A 14 -7.977 4.636 3.126 1.00 0.00 C ATOM 169 O ILE A 14 -8.635 5.477 3.743 1.00 0.00 O ATOM 170 CB ILE A 14 -8.982 2.379 2.515 1.00 0.00 C ATOM 171 CG1 ILE A 14 -9.650 1.512 1.426 1.00 0.00 C ATOM 172 CG2 ILE A 14 -9.937 2.442 3.719 1.00 0.00 C ATOM 173 CD1 ILE A 14 -8.671 0.680 0.598 1.00 0.00 C ATOM 0 H ILE A 14 -6.960 3.170 0.938 1.00 0.00 H new ATOM 0 HA ILE A 14 -9.571 4.305 1.753 1.00 0.00 H new ATOM 0 HB ILE A 14 -8.032 1.922 2.792 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -10.367 0.842 1.900 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -10.214 2.161 0.756 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -10.167 1.431 4.054 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -9.463 2.994 4.531 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -10.858 2.946 3.427 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -9.222 0.101 -0.143 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -7.968 1.342 0.092 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -8.124 0.003 1.254 1.00 0.00 H new ATOM 185 N CYS A 15 -6.675 4.418 3.349 1.00 0.00 N ATOM 186 CA CYS A 15 -5.868 5.096 4.377 1.00 0.00 C ATOM 187 C CYS A 15 -4.610 5.811 3.850 1.00 0.00 C ATOM 188 O CYS A 15 -3.840 6.393 4.620 1.00 0.00 O ATOM 189 CB CYS A 15 -5.578 4.132 5.528 1.00 0.00 C ATOM 190 SG CYS A 15 -4.344 2.878 5.112 1.00 0.00 S ATOM 0 H CYS A 15 -6.136 3.745 2.804 1.00 0.00 H new ATOM 0 HA CYS A 15 -6.471 5.921 4.756 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -5.232 4.701 6.391 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -6.504 3.638 5.822 1.00 0.00 H new ATOM 0 HG CYS A 15 -4.632 1.767 5.722 1.00 0.00 H new ATOM 195 N GLU A 16 -4.439 5.825 2.527 1.00 0.00 N ATOM 196 CA GLU A 16 -3.437 6.614 1.798 1.00 0.00 C ATOM 197 C GLU A 16 -1.964 6.203 2.015 1.00 0.00 C ATOM 198 O GLU A 16 -1.054 6.840 1.469 1.00 0.00 O ATOM 199 CB GLU A 16 -3.711 8.111 2.043 1.00 0.00 C ATOM 200 CG GLU A 16 -3.566 8.929 0.757 1.00 0.00 C ATOM 201 CD GLU A 16 -3.726 10.437 1.033 1.00 0.00 C ATOM 202 OE1 GLU A 16 -4.878 10.926 1.118 1.00 0.00 O ATOM 203 OE2 GLU A 16 -2.697 11.145 1.153 1.00 0.00 O ATOM 0 H GLU A 16 -5.019 5.263 1.904 1.00 0.00 H new ATOM 0 HA GLU A 16 -3.562 6.390 0.739 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -4.717 8.236 2.443 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -3.019 8.490 2.796 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -2.589 8.740 0.311 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -4.315 8.608 0.033 1.00 0.00 H new ATOM 210 N ARG A 17 -1.725 5.115 2.765 1.00 0.00 N ATOM 211 CA ARG A 17 -0.408 4.481 2.962 1.00 0.00 C ATOM 212 C ARG A 17 0.186 3.954 1.659 1.00 0.00 C ATOM 213 O ARG A 17 -0.520 3.733 0.673 1.00 0.00 O ATOM 214 CB ARG A 17 -0.497 3.357 4.004 1.00 0.00 C ATOM 215 CG ARG A 17 -0.623 3.935 5.416 1.00 0.00 C ATOM 216 CD ARG A 17 -0.748 2.791 6.422 1.00 0.00 C ATOM 217 NE ARG A 17 -0.888 3.283 7.805 1.00 0.00 N ATOM 218 CZ ARG A 17 -1.991 3.658 8.427 1.00 0.00 C ATOM 219 NH1 ARG A 17 -3.165 3.669 7.863 1.00 0.00 N ATOM 220 NH2 ARG A 17 -1.934 4.041 9.672 1.00 0.00 N ATOM 0 H ARG A 17 -2.470 4.634 3.270 1.00 0.00 H new ATOM 0 HA ARG A 17 0.264 5.256 3.331 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -1.356 2.722 3.788 1.00 0.00 H new ATOM 0 HB3 ARG A 17 0.390 2.726 3.942 1.00 0.00 H new ATOM 0 HG2 ARG A 17 0.249 4.546 5.650 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -1.495 4.586 5.478 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -1.612 2.177 6.167 1.00 0.00 H new ATOM 0 HD3 ARG A 17 0.131 2.150 6.353 1.00 0.00 H new ATOM 0 HE ARG A 17 -0.027 3.341 8.348 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -3.266 3.378 6.891 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -3.983 3.969 8.394 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -1.040 4.050 10.162 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -2.784 4.331 10.156 1.00 0.00 H new ATOM 234 N LYS A 18 1.507 3.771 1.665 1.00 0.00 N ATOM 235 CA LYS A 18 2.307 3.505 0.452 1.00 0.00 C ATOM 236 C LYS A 18 3.424 2.487 0.636 1.00 0.00 C ATOM 237 O LYS A 18 3.960 2.324 1.732 1.00 0.00 O ATOM 238 CB LYS A 18 2.877 4.817 -0.101 1.00 0.00 C ATOM 239 CG LYS A 18 1.755 5.768 -0.514 1.00 0.00 C ATOM 240 CD LYS A 18 2.287 6.998 -1.241 1.00 0.00 C ATOM 241 CE LYS A 18 1.104 7.823 -1.747 1.00 0.00 C ATOM 242 NZ LYS A 18 0.313 8.437 -0.641 1.00 0.00 N ATOM 0 H LYS A 18 2.065 3.802 2.518 1.00 0.00 H new ATOM 0 HA LYS A 18 1.616 3.055 -0.261 1.00 0.00 H new ATOM 0 HB2 LYS A 18 3.503 5.293 0.654 1.00 0.00 H new ATOM 0 HB3 LYS A 18 3.516 4.608 -0.959 1.00 0.00 H new ATOM 0 HG2 LYS A 18 1.052 5.241 -1.160 1.00 0.00 H new ATOM 0 HG3 LYS A 18 1.201 6.081 0.371 1.00 0.00 H new ATOM 0 HD2 LYS A 18 2.904 7.595 -0.570 1.00 0.00 H new ATOM 0 HD3 LYS A 18 2.922 6.698 -2.075 1.00 0.00 H new ATOM 0 HE2 LYS A 18 1.471 8.610 -2.406 1.00 0.00 H new ATOM 0 HE3 LYS A 18 0.452 7.186 -2.344 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -0.413 9.065 -1.041 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -0.146 7.688 -0.085 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 0.946 8.987 -0.025 1.00 0.00 H new ATOM 256 N PHE A 19 3.770 1.828 -0.474 1.00 0.00 N ATOM 257 CA PHE A 19 4.647 0.652 -0.500 1.00 0.00 C ATOM 258 C PHE A 19 5.582 0.608 -1.718 1.00 0.00 C ATOM 259 O PHE A 19 5.321 1.223 -2.759 1.00 0.00 O ATOM 260 CB PHE A 19 3.764 -0.605 -0.461 1.00 0.00 C ATOM 261 CG PHE A 19 2.776 -0.614 0.696 1.00 0.00 C ATOM 262 CD1 PHE A 19 3.159 -1.115 1.954 1.00 0.00 C ATOM 263 CD2 PHE A 19 1.506 -0.021 0.543 1.00 0.00 C ATOM 264 CE1 PHE A 19 2.282 -1.016 3.050 1.00 0.00 C ATOM 265 CE2 PHE A 19 0.634 0.090 1.640 1.00 0.00 C ATOM 266 CZ PHE A 19 1.027 -0.403 2.895 1.00 0.00 C ATOM 0 H PHE A 19 3.441 2.103 -1.400 1.00 0.00 H new ATOM 0 HA PHE A 19 5.301 0.704 0.370 1.00 0.00 H new ATOM 0 HB2 PHE A 19 3.214 -0.683 -1.399 1.00 0.00 H new ATOM 0 HB3 PHE A 19 4.402 -1.486 -0.391 1.00 0.00 H new ATOM 0 HD1 PHE A 19 4.128 -1.576 2.079 1.00 0.00 H new ATOM 0 HD2 PHE A 19 1.201 0.351 -0.424 1.00 0.00 H new ATOM 0 HE1 PHE A 19 2.574 -1.412 4.012 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -0.334 0.553 1.518 1.00 0.00 H new ATOM 0 HZ PHE A 19 0.364 -0.311 3.742 1.00 0.00 H new ATOM 276 N LYS A 20 6.674 -0.157 -1.590 1.00 0.00 N ATOM 277 CA LYS A 20 7.699 -0.329 -2.637 1.00 0.00 C ATOM 278 C LYS A 20 7.277 -1.287 -3.752 1.00 0.00 C ATOM 279 O LYS A 20 7.596 -1.055 -4.916 1.00 0.00 O ATOM 280 CB LYS A 20 9.016 -0.825 -2.017 1.00 0.00 C ATOM 281 CG LYS A 20 9.574 0.111 -0.935 1.00 0.00 C ATOM 282 CD LYS A 20 11.001 -0.294 -0.537 1.00 0.00 C ATOM 283 CE LYS A 20 11.622 0.661 0.494 1.00 0.00 C ATOM 284 NZ LYS A 20 11.001 0.535 1.840 1.00 0.00 N ATOM 0 H LYS A 20 6.877 -0.685 -0.741 1.00 0.00 H new ATOM 0 HA LYS A 20 7.834 0.653 -3.090 1.00 0.00 H new ATOM 0 HB2 LYS A 20 8.856 -1.813 -1.584 1.00 0.00 H new ATOM 0 HB3 LYS A 20 9.759 -0.939 -2.806 1.00 0.00 H new ATOM 0 HG2 LYS A 20 9.573 1.137 -1.302 1.00 0.00 H new ATOM 0 HG3 LYS A 20 8.927 0.085 -0.058 1.00 0.00 H new ATOM 0 HD2 LYS A 20 10.987 -1.304 -0.128 1.00 0.00 H new ATOM 0 HD3 LYS A 20 11.629 -0.319 -1.428 1.00 0.00 H new ATOM 0 HE2 LYS A 20 12.691 0.461 0.571 1.00 0.00 H new ATOM 0 HE3 LYS A 20 11.515 1.687 0.143 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 11.457 1.201 2.496 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 9.986 0.752 1.776 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 11.126 -0.436 2.190 1.00 0.00 H new ATOM 298 N ASN A 21 6.554 -2.349 -3.392 1.00 0.00 N ATOM 299 CA ASN A 21 6.074 -3.390 -4.305 1.00 0.00 C ATOM 300 C ASN A 21 4.544 -3.459 -4.328 1.00 0.00 C ATOM 301 O ASN A 21 3.869 -3.097 -3.360 1.00 0.00 O ATOM 302 CB ASN A 21 6.650 -4.763 -3.916 1.00 0.00 C ATOM 303 CG ASN A 21 8.159 -4.770 -3.770 1.00 0.00 C ATOM 304 OD1 ASN A 21 8.910 -4.798 -4.735 1.00 0.00 O ATOM 305 ND2 ASN A 21 8.638 -4.744 -2.551 1.00 0.00 N ATOM 0 H ASN A 21 6.277 -2.514 -2.424 1.00 0.00 H new ATOM 0 HA ASN A 21 6.419 -3.126 -5.305 1.00 0.00 H new ATOM 0 HB2 ASN A 21 6.201 -5.083 -2.976 1.00 0.00 H new ATOM 0 HB3 ASN A 21 6.363 -5.495 -4.671 1.00 0.00 H new ATOM 0 HD21 ASN A 21 9.647 -4.747 -2.399 1.00 0.00 H new ATOM 0 HD22 ASN A 21 8.002 -4.721 -1.754 1.00 0.00 H new ATOM 312 N GLU A 22 4.008 -4.018 -5.413 1.00 0.00 N ATOM 313 CA GLU A 22 2.569 -4.271 -5.562 1.00 0.00 C ATOM 314 C GLU A 22 2.094 -5.269 -4.500 1.00 0.00 C ATOM 315 O GLU A 22 1.056 -5.067 -3.877 1.00 0.00 O ATOM 316 CB GLU A 22 2.294 -4.799 -6.979 1.00 0.00 C ATOM 317 CG GLU A 22 0.802 -4.764 -7.334 1.00 0.00 C ATOM 318 CD GLU A 22 0.568 -5.221 -8.788 1.00 0.00 C ATOM 319 OE1 GLU A 22 0.653 -6.441 -9.069 1.00 0.00 O ATOM 320 OE2 GLU A 22 0.294 -4.365 -9.663 1.00 0.00 O ATOM 0 H GLU A 22 4.560 -4.311 -6.219 1.00 0.00 H new ATOM 0 HA GLU A 22 2.015 -3.343 -5.418 1.00 0.00 H new ATOM 0 HB2 GLU A 22 2.851 -4.202 -7.701 1.00 0.00 H new ATOM 0 HB3 GLU A 22 2.661 -5.822 -7.061 1.00 0.00 H new ATOM 0 HG2 GLU A 22 0.247 -5.409 -6.653 1.00 0.00 H new ATOM 0 HG3 GLU A 22 0.417 -3.753 -7.200 1.00 0.00 H new ATOM 327 N LEU A 23 2.917 -6.290 -4.228 1.00 0.00 N ATOM 328 CA LEU A 23 2.702 -7.286 -3.179 1.00 0.00 C ATOM 329 C LEU A 23 2.541 -6.635 -1.801 1.00 0.00 C ATOM 330 O LEU A 23 1.550 -6.906 -1.130 1.00 0.00 O ATOM 331 CB LEU A 23 3.874 -8.287 -3.204 1.00 0.00 C ATOM 332 CG LEU A 23 3.938 -9.256 -2.005 1.00 0.00 C ATOM 333 CD1 LEU A 23 2.698 -10.148 -1.896 1.00 0.00 C ATOM 334 CD2 LEU A 23 5.175 -10.144 -2.135 1.00 0.00 C ATOM 0 H LEU A 23 3.778 -6.448 -4.751 1.00 0.00 H new ATOM 0 HA LEU A 23 1.770 -7.817 -3.372 1.00 0.00 H new ATOM 0 HB2 LEU A 23 3.810 -8.873 -4.121 1.00 0.00 H new ATOM 0 HB3 LEU A 23 4.808 -7.727 -3.248 1.00 0.00 H new ATOM 0 HG LEU A 23 3.986 -8.646 -1.103 1.00 0.00 H new ATOM 0 HD11 LEU A 23 2.799 -10.808 -1.035 1.00 0.00 H new ATOM 0 HD12 LEU A 23 1.812 -9.526 -1.774 1.00 0.00 H new ATOM 0 HD13 LEU A 23 2.599 -10.746 -2.802 1.00 0.00 H new ATOM 0 HD21 LEU A 23 5.222 -10.829 -1.289 1.00 0.00 H new ATOM 0 HD22 LEU A 23 5.117 -10.715 -3.062 1.00 0.00 H new ATOM 0 HD23 LEU A 23 6.070 -9.522 -2.148 1.00 0.00 H new ATOM 346 N ASP A 24 3.477 -5.772 -1.387 1.00 0.00 N ATOM 347 CA ASP A 24 3.465 -5.160 -0.049 1.00 0.00 C ATOM 348 C ASP A 24 2.228 -4.283 0.206 1.00 0.00 C ATOM 349 O ASP A 24 1.715 -4.245 1.327 1.00 0.00 O ATOM 350 CB ASP A 24 4.749 -4.354 0.171 1.00 0.00 C ATOM 351 CG ASP A 24 5.960 -5.261 0.400 1.00 0.00 C ATOM 352 OD1 ASP A 24 5.928 -6.072 1.357 1.00 0.00 O ATOM 353 OD2 ASP A 24 6.941 -5.142 -0.370 1.00 0.00 O ATOM 0 H ASP A 24 4.263 -5.478 -1.967 1.00 0.00 H new ATOM 0 HA ASP A 24 3.415 -5.977 0.671 1.00 0.00 H new ATOM 0 HB2 ASP A 24 4.931 -3.717 -0.695 1.00 0.00 H new ATOM 0 HB3 ASP A 24 4.621 -3.695 1.030 1.00 0.00 H new ATOM 358 N ARG A 25 1.704 -3.642 -0.845 1.00 0.00 N ATOM 359 CA ARG A 25 0.435 -2.903 -0.806 1.00 0.00 C ATOM 360 C ARG A 25 -0.756 -3.853 -0.814 1.00 0.00 C ATOM 361 O ARG A 25 -1.668 -3.696 -0.009 1.00 0.00 O ATOM 362 CB ARG A 25 0.416 -1.888 -1.962 1.00 0.00 C ATOM 363 CG ARG A 25 -0.677 -0.800 -1.876 1.00 0.00 C ATOM 364 CD ARG A 25 -2.072 -1.250 -2.280 1.00 0.00 C ATOM 365 NE ARG A 25 -2.027 -1.964 -3.554 1.00 0.00 N ATOM 366 CZ ARG A 25 -2.572 -1.625 -4.704 1.00 0.00 C ATOM 367 NH1 ARG A 25 -3.094 -0.448 -4.921 1.00 0.00 N ATOM 368 NH2 ARG A 25 -2.579 -2.496 -5.665 1.00 0.00 N ATOM 0 H ARG A 25 2.155 -3.621 -1.760 1.00 0.00 H new ATOM 0 HA ARG A 25 0.352 -2.346 0.128 1.00 0.00 H new ATOM 0 HB2 ARG A 25 1.389 -1.398 -2.008 1.00 0.00 H new ATOM 0 HB3 ARG A 25 0.289 -2.432 -2.898 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -0.715 -0.426 -0.853 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -0.385 0.037 -2.510 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -2.491 -1.896 -1.508 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -2.730 -0.385 -2.363 1.00 0.00 H new ATOM 0 HE ARG A 25 -1.505 -2.840 -3.552 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -3.091 0.255 -4.182 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -3.505 -0.232 -5.829 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -2.169 -3.418 -5.520 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -2.995 -2.258 -6.566 1.00 0.00 H new ATOM 382 N ASP A 26 -0.743 -4.873 -1.664 1.00 0.00 N ATOM 383 CA ASP A 26 -1.845 -5.827 -1.805 1.00 0.00 C ATOM 384 C ASP A 26 -2.104 -6.620 -0.510 1.00 0.00 C ATOM 385 O ASP A 26 -3.263 -6.806 -0.131 1.00 0.00 O ATOM 386 CB ASP A 26 -1.564 -6.780 -2.980 1.00 0.00 C ATOM 387 CG ASP A 26 -1.940 -6.199 -4.361 1.00 0.00 C ATOM 388 OD1 ASP A 26 -2.082 -4.961 -4.515 1.00 0.00 O ATOM 389 OD2 ASP A 26 -2.132 -7.006 -5.303 1.00 0.00 O ATOM 0 H ASP A 26 0.043 -5.066 -2.285 1.00 0.00 H new ATOM 0 HA ASP A 26 -2.751 -5.257 -2.010 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -0.505 -7.037 -2.981 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -2.117 -7.706 -2.824 1.00 0.00 H new ATOM 394 N ARG A 27 -1.052 -7.013 0.227 1.00 0.00 N ATOM 395 CA ARG A 27 -1.185 -7.643 1.558 1.00 0.00 C ATOM 396 C ARG A 27 -1.669 -6.685 2.656 1.00 0.00 C ATOM 397 O ARG A 27 -2.245 -7.134 3.645 1.00 0.00 O ATOM 398 CB ARG A 27 0.094 -8.396 1.952 1.00 0.00 C ATOM 399 CG ARG A 27 1.306 -7.483 2.164 1.00 0.00 C ATOM 400 CD ARG A 27 2.520 -8.264 2.684 1.00 0.00 C ATOM 401 NE ARG A 27 3.686 -7.383 2.903 1.00 0.00 N ATOM 402 CZ ARG A 27 3.974 -6.675 3.979 1.00 0.00 C ATOM 403 NH1 ARG A 27 3.235 -6.679 5.053 1.00 0.00 N ATOM 404 NH2 ARG A 27 5.042 -5.937 3.973 1.00 0.00 N ATOM 0 H ARG A 27 -0.085 -6.905 -0.080 1.00 0.00 H new ATOM 0 HA ARG A 27 -1.984 -8.379 1.464 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -0.092 -8.956 2.868 1.00 0.00 H new ATOM 0 HB3 ARG A 27 0.330 -9.124 1.176 1.00 0.00 H new ATOM 0 HG2 ARG A 27 1.563 -6.995 1.224 1.00 0.00 H new ATOM 0 HG3 ARG A 27 1.049 -6.696 2.872 1.00 0.00 H new ATOM 0 HD2 ARG A 27 2.259 -8.761 3.618 1.00 0.00 H new ATOM 0 HD3 ARG A 27 2.783 -9.045 1.970 1.00 0.00 H new ATOM 0 HE ARG A 27 4.348 -7.314 2.130 1.00 0.00 H new ATOM 0 HH11 ARG A 27 2.389 -7.248 5.088 1.00 0.00 H new ATOM 0 HH12 ARG A 27 3.503 -6.113 5.858 1.00 0.00 H new ATOM 0 HH21 ARG A 27 5.640 -5.912 3.147 1.00 0.00 H new ATOM 0 HH22 ARG A 27 5.283 -5.382 4.794 1.00 0.00 H new ATOM 418 N HIS A 28 -1.494 -5.376 2.472 1.00 0.00 N ATOM 419 CA HIS A 28 -2.093 -4.342 3.320 1.00 0.00 C ATOM 420 C HIS A 28 -3.578 -4.108 2.987 1.00 0.00 C ATOM 421 O HIS A 28 -4.360 -3.889 3.905 1.00 0.00 O ATOM 422 CB HIS A 28 -1.246 -3.063 3.219 1.00 0.00 C ATOM 423 CG HIS A 28 -1.943 -1.849 3.766 1.00 0.00 C ATOM 424 ND1 HIS A 28 -1.985 -1.466 5.084 1.00 0.00 N ATOM 425 CD2 HIS A 28 -2.708 -0.966 3.053 1.00 0.00 C ATOM 426 CE1 HIS A 28 -2.759 -0.378 5.176 1.00 0.00 C ATOM 427 NE2 HIS A 28 -3.242 -0.029 3.957 1.00 0.00 N ATOM 0 H HIS A 28 -0.922 -4.997 1.717 1.00 0.00 H new ATOM 0 HA HIS A 28 -2.087 -4.677 4.357 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -0.310 -3.211 3.758 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -0.988 -2.887 2.175 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -2.873 -0.985 1.986 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -2.970 0.150 6.094 1.00 0.00 H new ATOM 0 HE2 HIS A 28 -3.863 0.751 3.741 1.00 0.00 H new ATOM 435 N MET A 29 -4.030 -4.240 1.733 1.00 0.00 N ATOM 436 CA MET A 29 -5.465 -4.111 1.404 1.00 0.00 C ATOM 437 C MET A 29 -6.348 -5.146 2.128 1.00 0.00 C ATOM 438 O MET A 29 -7.536 -4.903 2.333 1.00 0.00 O ATOM 439 CB MET A 29 -5.710 -4.207 -0.107 1.00 0.00 C ATOM 440 CG MET A 29 -4.913 -3.206 -0.944 1.00 0.00 C ATOM 441 SD MET A 29 -5.116 -1.456 -0.513 1.00 0.00 S ATOM 442 CE MET A 29 -6.689 -1.138 -1.348 1.00 0.00 C ATOM 0 H MET A 29 -3.431 -4.435 0.931 1.00 0.00 H new ATOM 0 HA MET A 29 -5.752 -3.121 1.757 1.00 0.00 H new ATOM 0 HB2 MET A 29 -5.464 -5.216 -0.439 1.00 0.00 H new ATOM 0 HB3 MET A 29 -6.772 -4.058 -0.300 1.00 0.00 H new ATOM 0 HG2 MET A 29 -3.856 -3.458 -0.863 1.00 0.00 H new ATOM 0 HG3 MET A 29 -5.192 -3.335 -1.990 1.00 0.00 H new ATOM 0 HE1 MET A 29 -6.832 -0.063 -1.457 1.00 0.00 H new ATOM 0 HE2 MET A 29 -6.679 -1.604 -2.333 1.00 0.00 H new ATOM 0 HE3 MET A 29 -7.505 -1.555 -0.758 1.00 0.00 H new ATOM 452 N LEU A 30 -5.765 -6.260 2.588 1.00 0.00 N ATOM 453 CA LEU A 30 -6.433 -7.272 3.417 1.00 0.00 C ATOM 454 C LEU A 30 -6.996 -6.693 4.730 1.00 0.00 C ATOM 455 O LEU A 30 -8.023 -7.174 5.212 1.00 0.00 O ATOM 456 CB LEU A 30 -5.446 -8.413 3.741 1.00 0.00 C ATOM 457 CG LEU A 30 -4.763 -9.088 2.536 1.00 0.00 C ATOM 458 CD1 LEU A 30 -3.828 -10.197 3.020 1.00 0.00 C ATOM 459 CD2 LEU A 30 -5.753 -9.703 1.548 1.00 0.00 C ATOM 0 H LEU A 30 -4.791 -6.489 2.389 1.00 0.00 H new ATOM 0 HA LEU A 30 -7.278 -7.649 2.841 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -4.670 -8.018 4.397 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -5.981 -9.178 4.304 1.00 0.00 H new ATOM 0 HG LEU A 30 -4.215 -8.300 2.020 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -3.349 -10.669 2.162 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -3.066 -9.771 3.672 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -4.402 -10.942 3.571 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -5.207 -10.162 0.724 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -6.349 -10.462 2.055 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -6.410 -8.925 1.160 1.00 0.00 H new ATOM 471 N VAL A 31 -6.383 -5.638 5.287 1.00 0.00 N ATOM 472 CA VAL A 31 -6.858 -4.975 6.522 1.00 0.00 C ATOM 473 C VAL A 31 -8.149 -4.170 6.305 1.00 0.00 C ATOM 474 O VAL A 31 -8.894 -3.909 7.251 1.00 0.00 O ATOM 475 CB VAL A 31 -5.767 -4.103 7.188 1.00 0.00 C ATOM 476 CG1 VAL A 31 -4.390 -4.778 7.215 1.00 0.00 C ATOM 477 CG2 VAL A 31 -5.647 -2.676 6.636 1.00 0.00 C ATOM 0 H VAL A 31 -5.541 -5.215 4.896 1.00 0.00 H new ATOM 0 HA VAL A 31 -7.094 -5.785 7.213 1.00 0.00 H new ATOM 0 HB VAL A 31 -6.126 -4.005 8.212 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -3.669 -4.116 7.695 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -4.453 -5.711 7.775 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -4.067 -4.988 6.195 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -4.856 -2.146 7.167 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -5.407 -2.716 5.573 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -6.592 -2.151 6.775 1.00 0.00 H new