USER MOD reduce.3.24.130724 H: found=0, std=0, add=200, rem=0, adj=4 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 12 CYS SG : rot -154:sc= 2.46 USER MOD Set 1.2: A 13 HIS : no HD1:sc= -0.0439 X(o=3.6,f=3.6) USER MOD Set 1.3: A 15 CYS SG : rot -146:sc= 1.05 USER MOD Set 1.4: A 28 HIS : no HD1:sc= 0.242 K(o=3.6,f=-0.099) USER MOD Set 1.5: A 29 MET CE :methyl -155:sc= -0.0941 (180deg=-0.343) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0.889 (180deg=0.889) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 ASN : amide:sc= 1.24 K(o=1.2,f=-0.0089) USER MOD ----------------------------------------------------------------- ATOM 87 N LEU A 9 6.230 3.297 -4.602 1.00 0.00 N ATOM 88 CA LEU A 9 5.649 3.144 -5.943 1.00 0.00 C ATOM 89 C LEU A 9 4.143 2.829 -5.968 1.00 0.00 C ATOM 90 O LEU A 9 3.466 3.184 -6.936 1.00 0.00 O ATOM 91 CB LEU A 9 6.439 2.048 -6.680 1.00 0.00 C ATOM 92 CG LEU A 9 7.923 2.362 -6.960 1.00 0.00 C ATOM 93 CD1 LEU A 9 8.564 1.178 -7.684 1.00 0.00 C ATOM 94 CD2 LEU A 9 8.116 3.609 -7.826 1.00 0.00 C ATOM 0 HA LEU A 9 5.732 4.111 -6.440 1.00 0.00 H new ATOM 0 HB2 LEU A 9 6.386 1.131 -6.093 1.00 0.00 H new ATOM 0 HB3 LEU A 9 5.944 1.847 -7.630 1.00 0.00 H new ATOM 0 HG LEU A 9 8.392 2.546 -5.994 1.00 0.00 H new ATOM 0 HD11 LEU A 9 9.613 1.398 -7.883 1.00 0.00 H new ATOM 0 HD12 LEU A 9 8.492 0.287 -7.060 1.00 0.00 H new ATOM 0 HD13 LEU A 9 8.045 1.003 -8.626 1.00 0.00 H new ATOM 0 HD21 LEU A 9 9.181 3.778 -7.988 1.00 0.00 H new ATOM 0 HD22 LEU A 9 7.621 3.465 -8.786 1.00 0.00 H new ATOM 0 HD23 LEU A 9 7.684 4.473 -7.321 1.00 0.00 H new ATOM 106 N TYR A 10 3.616 2.179 -4.927 1.00 0.00 N ATOM 107 CA TYR A 10 2.227 1.696 -4.851 1.00 0.00 C ATOM 108 C TYR A 10 1.479 2.315 -3.670 1.00 0.00 C ATOM 109 O TYR A 10 2.078 2.551 -2.622 1.00 0.00 O ATOM 110 CB TYR A 10 2.209 0.162 -4.777 1.00 0.00 C ATOM 111 CG TYR A 10 2.884 -0.489 -5.970 1.00 0.00 C ATOM 112 CD1 TYR A 10 4.278 -0.691 -5.970 1.00 0.00 C ATOM 113 CD2 TYR A 10 2.124 -0.832 -7.105 1.00 0.00 C ATOM 114 CE1 TYR A 10 4.919 -1.216 -7.109 1.00 0.00 C ATOM 115 CE2 TYR A 10 2.758 -1.367 -8.241 1.00 0.00 C ATOM 116 CZ TYR A 10 4.158 -1.556 -8.250 1.00 0.00 C ATOM 117 OH TYR A 10 4.762 -2.077 -9.353 1.00 0.00 O ATOM 0 H TYR A 10 4.156 1.966 -4.088 1.00 0.00 H new ATOM 0 HA TYR A 10 1.706 2.009 -5.756 1.00 0.00 H new ATOM 0 HB2 TYR A 10 2.707 -0.160 -3.862 1.00 0.00 H new ATOM 0 HB3 TYR A 10 1.177 -0.183 -4.716 1.00 0.00 H new ATOM 0 HD1 TYR A 10 4.858 -0.442 -5.093 1.00 0.00 H new ATOM 0 HD2 TYR A 10 1.054 -0.684 -7.103 1.00 0.00 H new ATOM 0 HE1 TYR A 10 5.990 -1.358 -7.110 1.00 0.00 H new ATOM 0 HE2 TYR A 10 2.173 -1.634 -9.109 1.00 0.00 H new ATOM 0 HH TYR A 10 4.088 -2.253 -10.043 1.00 0.00 H new ATOM 127 N ASP A 11 0.175 2.563 -3.815 1.00 0.00 N ATOM 128 CA ASP A 11 -0.639 3.304 -2.844 1.00 0.00 C ATOM 129 C ASP A 11 -1.965 2.612 -2.488 1.00 0.00 C ATOM 130 O ASP A 11 -2.636 2.028 -3.345 1.00 0.00 O ATOM 131 CB ASP A 11 -0.879 4.736 -3.352 1.00 0.00 C ATOM 132 CG ASP A 11 -1.848 4.815 -4.549 1.00 0.00 C ATOM 133 OD1 ASP A 11 -1.456 4.430 -5.678 1.00 0.00 O ATOM 134 OD2 ASP A 11 -2.988 5.305 -4.373 1.00 0.00 O ATOM 0 H ASP A 11 -0.357 2.249 -4.627 1.00 0.00 H new ATOM 0 HA ASP A 11 -0.071 3.333 -1.914 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -1.274 5.340 -2.535 1.00 0.00 H new ATOM 0 HB3 ASP A 11 0.076 5.175 -3.640 1.00 0.00 H new ATOM 139 N CYS A 12 -2.339 2.702 -1.209 1.00 0.00 N ATOM 140 CA CYS A 12 -3.642 2.314 -0.674 1.00 0.00 C ATOM 141 C CYS A 12 -4.708 3.373 -1.012 1.00 0.00 C ATOM 142 O CYS A 12 -4.513 4.569 -0.773 1.00 0.00 O ATOM 143 CB CYS A 12 -3.477 2.122 0.837 1.00 0.00 C ATOM 144 SG CYS A 12 -5.078 1.743 1.610 1.00 0.00 S ATOM 0 H CYS A 12 -1.713 3.063 -0.489 1.00 0.00 H new ATOM 0 HA CYS A 12 -3.988 1.383 -1.124 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -2.772 1.314 1.032 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -3.057 3.025 1.280 1.00 0.00 H new ATOM 0 HG CYS A 12 -5.054 2.106 2.858 1.00 0.00 H new ATOM 149 N HIS A 13 -5.859 2.931 -1.525 1.00 0.00 N ATOM 150 CA HIS A 13 -7.005 3.797 -1.829 1.00 0.00 C ATOM 151 C HIS A 13 -8.004 3.948 -0.661 1.00 0.00 C ATOM 152 O HIS A 13 -9.033 4.611 -0.820 1.00 0.00 O ATOM 153 CB HIS A 13 -7.654 3.355 -3.152 1.00 0.00 C ATOM 154 CG HIS A 13 -8.247 1.967 -3.151 1.00 0.00 C ATOM 155 ND1 HIS A 13 -7.709 0.851 -3.754 1.00 0.00 N ATOM 156 CD2 HIS A 13 -9.465 1.602 -2.644 1.00 0.00 C ATOM 157 CE1 HIS A 13 -8.581 -0.162 -3.616 1.00 0.00 C ATOM 158 NE2 HIS A 13 -9.667 0.245 -2.935 1.00 0.00 N ATOM 0 H HIS A 13 -6.025 1.949 -1.744 1.00 0.00 H new ATOM 0 HA HIS A 13 -6.630 4.812 -1.964 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -8.439 4.067 -3.407 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -6.904 3.411 -3.941 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -10.150 2.246 -2.113 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -8.431 -1.161 -3.998 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -10.477 -0.321 -2.681 1.00 0.00 H new ATOM 166 N ILE A 14 -7.716 3.362 0.512 1.00 0.00 N ATOM 167 CA ILE A 14 -8.554 3.457 1.725 1.00 0.00 C ATOM 168 C ILE A 14 -7.955 4.428 2.757 1.00 0.00 C ATOM 169 O ILE A 14 -8.685 5.241 3.330 1.00 0.00 O ATOM 170 CB ILE A 14 -8.765 2.069 2.367 1.00 0.00 C ATOM 171 CG1 ILE A 14 -9.186 0.968 1.373 1.00 0.00 C ATOM 172 CG2 ILE A 14 -9.767 2.146 3.535 1.00 0.00 C ATOM 173 CD1 ILE A 14 -10.553 1.150 0.719 1.00 0.00 C ATOM 0 H ILE A 14 -6.878 2.797 0.650 1.00 0.00 H new ATOM 0 HA ILE A 14 -9.522 3.849 1.412 1.00 0.00 H new ATOM 0 HB ILE A 14 -7.785 1.776 2.744 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -8.433 0.908 0.587 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -9.179 0.011 1.895 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -9.897 1.155 3.969 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -9.387 2.828 4.296 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -10.727 2.510 3.168 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -10.745 0.319 0.040 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -11.324 1.176 1.489 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -10.567 2.086 0.160 1.00 0.00 H new ATOM 185 N CYS A 15 -6.637 4.343 2.990 1.00 0.00 N ATOM 186 CA CYS A 15 -5.920 5.057 4.059 1.00 0.00 C ATOM 187 C CYS A 15 -4.631 5.778 3.614 1.00 0.00 C ATOM 188 O CYS A 15 -3.950 6.414 4.423 1.00 0.00 O ATOM 189 CB CYS A 15 -5.688 4.117 5.244 1.00 0.00 C ATOM 190 SG CYS A 15 -4.427 2.866 4.922 1.00 0.00 S ATOM 0 H CYS A 15 -6.022 3.759 2.424 1.00 0.00 H new ATOM 0 HA CYS A 15 -6.568 5.876 4.371 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -5.394 4.705 6.114 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -6.626 3.622 5.496 1.00 0.00 H new ATOM 0 HG CYS A 15 -4.739 1.766 5.541 1.00 0.00 H new ATOM 195 N GLU A 16 -4.333 5.734 2.313 1.00 0.00 N ATOM 196 CA GLU A 16 -3.276 6.513 1.654 1.00 0.00 C ATOM 197 C GLU A 16 -1.824 6.133 2.021 1.00 0.00 C ATOM 198 O GLU A 16 -0.877 6.800 1.585 1.00 0.00 O ATOM 199 CB GLU A 16 -3.593 8.012 1.810 1.00 0.00 C ATOM 200 CG GLU A 16 -3.259 8.807 0.543 1.00 0.00 C ATOM 201 CD GLU A 16 -3.476 10.316 0.761 1.00 0.00 C ATOM 202 OE1 GLU A 16 -4.624 10.802 0.599 1.00 0.00 O ATOM 203 OE2 GLU A 16 -2.497 11.033 1.084 1.00 0.00 O ATOM 0 H GLU A 16 -4.839 5.133 1.663 1.00 0.00 H new ATOM 0 HA GLU A 16 -3.295 6.248 0.597 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -4.650 8.136 2.047 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -3.028 8.416 2.650 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -2.223 8.623 0.257 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -3.883 8.462 -0.281 1.00 0.00 H new ATOM 210 N ARG A 17 -1.615 5.042 2.773 1.00 0.00 N ATOM 211 CA ARG A 17 -0.281 4.458 2.997 1.00 0.00 C ATOM 212 C ARG A 17 0.311 3.931 1.685 1.00 0.00 C ATOM 213 O ARG A 17 -0.422 3.512 0.788 1.00 0.00 O ATOM 214 CB ARG A 17 -0.320 3.348 4.070 1.00 0.00 C ATOM 215 CG ARG A 17 0.753 3.554 5.155 1.00 0.00 C ATOM 216 CD ARG A 17 1.402 2.247 5.631 1.00 0.00 C ATOM 217 NE ARG A 17 2.477 1.811 4.710 1.00 0.00 N ATOM 218 CZ ARG A 17 3.615 1.224 5.035 1.00 0.00 C ATOM 219 NH1 ARG A 17 3.876 0.820 6.246 1.00 0.00 N ATOM 220 NH2 ARG A 17 4.526 1.036 4.128 1.00 0.00 N ATOM 0 H ARG A 17 -2.366 4.538 3.244 1.00 0.00 H new ATOM 0 HA ARG A 17 0.367 5.251 3.370 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -1.306 3.328 4.535 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -0.172 2.379 3.594 1.00 0.00 H new ATOM 0 HG2 ARG A 17 1.528 4.215 4.767 1.00 0.00 H new ATOM 0 HG3 ARG A 17 0.302 4.059 6.009 1.00 0.00 H new ATOM 0 HD2 ARG A 17 1.812 2.386 6.631 1.00 0.00 H new ATOM 0 HD3 ARG A 17 0.644 1.467 5.703 1.00 0.00 H new ATOM 0 HE ARG A 17 2.322 1.983 3.717 1.00 0.00 H new ATOM 0 HH11 ARG A 17 3.188 0.953 6.987 1.00 0.00 H new ATOM 0 HH12 ARG A 17 4.768 0.371 6.453 1.00 0.00 H new ATOM 0 HH21 ARG A 17 4.361 1.341 3.169 1.00 0.00 H new ATOM 0 HH22 ARG A 17 5.406 0.583 4.375 1.00 0.00 H new ATOM 234 N LYS A 18 1.641 3.949 1.575 1.00 0.00 N ATOM 235 CA LYS A 18 2.374 3.614 0.344 1.00 0.00 C ATOM 236 C LYS A 18 3.451 2.551 0.569 1.00 0.00 C ATOM 237 O LYS A 18 3.893 2.337 1.701 1.00 0.00 O ATOM 238 CB LYS A 18 2.919 4.906 -0.287 1.00 0.00 C ATOM 239 CG LYS A 18 1.802 5.765 -0.906 1.00 0.00 C ATOM 240 CD LYS A 18 2.268 7.183 -1.261 1.00 0.00 C ATOM 241 CE LYS A 18 2.471 8.060 -0.015 1.00 0.00 C ATOM 242 NZ LYS A 18 1.182 8.512 0.581 1.00 0.00 N ATOM 0 H LYS A 18 2.253 4.201 2.351 1.00 0.00 H new ATOM 0 HA LYS A 18 1.683 3.154 -0.363 1.00 0.00 H new ATOM 0 HB2 LYS A 18 3.443 5.486 0.472 1.00 0.00 H new ATOM 0 HB3 LYS A 18 3.649 4.653 -1.056 1.00 0.00 H new ATOM 0 HG2 LYS A 18 1.429 5.275 -1.805 1.00 0.00 H new ATOM 0 HG3 LYS A 18 0.968 5.826 -0.207 1.00 0.00 H new ATOM 0 HD2 LYS A 18 3.203 7.127 -1.819 1.00 0.00 H new ATOM 0 HD3 LYS A 18 1.533 7.651 -1.916 1.00 0.00 H new ATOM 0 HE2 LYS A 18 3.036 7.501 0.731 1.00 0.00 H new ATOM 0 HE3 LYS A 18 3.070 8.931 -0.281 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 1.373 9.100 1.418 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 0.652 9.069 -0.119 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 0.620 7.683 0.861 1.00 0.00 H new ATOM 256 N PHE A 19 3.838 1.867 -0.507 1.00 0.00 N ATOM 257 CA PHE A 19 4.674 0.659 -0.481 1.00 0.00 C ATOM 258 C PHE A 19 5.669 0.559 -1.650 1.00 0.00 C ATOM 259 O PHE A 19 5.498 1.194 -2.695 1.00 0.00 O ATOM 260 CB PHE A 19 3.752 -0.566 -0.489 1.00 0.00 C ATOM 261 CG PHE A 19 2.732 -0.582 0.636 1.00 0.00 C ATOM 262 CD1 PHE A 19 3.058 -1.162 1.876 1.00 0.00 C ATOM 263 CD2 PHE A 19 1.483 0.047 0.470 1.00 0.00 C ATOM 264 CE1 PHE A 19 2.146 -1.101 2.945 1.00 0.00 C ATOM 265 CE2 PHE A 19 0.582 0.131 1.545 1.00 0.00 C ATOM 266 CZ PHE A 19 0.919 -0.439 2.784 1.00 0.00 C ATOM 0 H PHE A 19 3.572 2.144 -1.452 1.00 0.00 H new ATOM 0 HA PHE A 19 5.279 0.707 0.424 1.00 0.00 H new ATOM 0 HB2 PHE A 19 3.226 -0.605 -1.443 1.00 0.00 H new ATOM 0 HB3 PHE A 19 4.362 -1.467 -0.425 1.00 0.00 H new ATOM 0 HD1 PHE A 19 4.010 -1.655 2.007 1.00 0.00 H new ATOM 0 HD2 PHE A 19 1.216 0.467 -0.489 1.00 0.00 H new ATOM 0 HE1 PHE A 19 2.390 -1.564 3.890 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -0.366 0.632 1.419 1.00 0.00 H new ATOM 0 HZ PHE A 19 0.232 -0.368 3.615 1.00 0.00 H new ATOM 276 N LYS A 20 6.703 -0.278 -1.479 1.00 0.00 N ATOM 277 CA LYS A 20 7.767 -0.511 -2.474 1.00 0.00 C ATOM 278 C LYS A 20 7.338 -1.431 -3.621 1.00 0.00 C ATOM 279 O LYS A 20 7.736 -1.204 -4.763 1.00 0.00 O ATOM 280 CB LYS A 20 9.017 -1.094 -1.787 1.00 0.00 C ATOM 281 CG LYS A 20 9.637 -0.139 -0.755 1.00 0.00 C ATOM 282 CD LYS A 20 10.888 -0.714 -0.073 1.00 0.00 C ATOM 283 CE LYS A 20 12.059 -0.896 -1.049 1.00 0.00 C ATOM 284 NZ LYS A 20 13.277 -1.392 -0.356 1.00 0.00 N ATOM 0 H LYS A 20 6.828 -0.825 -0.627 1.00 0.00 H new ATOM 0 HA LYS A 20 7.992 0.461 -2.914 1.00 0.00 H new ATOM 0 HB2 LYS A 20 8.751 -2.029 -1.294 1.00 0.00 H new ATOM 0 HB3 LYS A 20 9.762 -1.334 -2.545 1.00 0.00 H new ATOM 0 HG2 LYS A 20 9.898 0.798 -1.247 1.00 0.00 H new ATOM 0 HG3 LYS A 20 8.893 0.097 0.005 1.00 0.00 H new ATOM 0 HD2 LYS A 20 11.194 -0.051 0.736 1.00 0.00 H new ATOM 0 HD3 LYS A 20 10.642 -1.675 0.378 1.00 0.00 H new ATOM 0 HE2 LYS A 20 11.774 -1.598 -1.833 1.00 0.00 H new ATOM 0 HE3 LYS A 20 12.278 0.054 -1.536 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 14.048 -1.503 -1.045 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 13.562 -0.710 0.375 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 13.074 -2.310 0.088 1.00 0.00 H new ATOM 298 N ASN A 21 6.521 -2.446 -3.327 1.00 0.00 N ATOM 299 CA ASN A 21 6.000 -3.413 -4.299 1.00 0.00 C ATOM 300 C ASN A 21 4.469 -3.403 -4.340 1.00 0.00 C ATOM 301 O ASN A 21 3.801 -3.049 -3.366 1.00 0.00 O ATOM 302 CB ASN A 21 6.493 -4.837 -3.977 1.00 0.00 C ATOM 303 CG ASN A 21 8.000 -4.968 -3.895 1.00 0.00 C ATOM 304 OD1 ASN A 21 8.694 -5.158 -4.885 1.00 0.00 O ATOM 305 ND2 ASN A 21 8.543 -4.891 -2.706 1.00 0.00 N ATOM 0 H ASN A 21 6.194 -2.624 -2.377 1.00 0.00 H new ATOM 0 HA ASN A 21 6.376 -3.114 -5.277 1.00 0.00 H new ATOM 0 HB2 ASN A 21 6.060 -5.154 -3.028 1.00 0.00 H new ATOM 0 HB3 ASN A 21 6.121 -5.520 -4.741 1.00 0.00 H new ATOM 0 HD21 ASN A 21 9.553 -4.990 -2.599 1.00 0.00 H new ATOM 0 HD22 ASN A 21 7.956 -4.732 -1.887 1.00 0.00 H new ATOM 312 N GLU A 22 3.921 -3.894 -5.452 1.00 0.00 N ATOM 313 CA GLU A 22 2.481 -4.116 -5.612 1.00 0.00 C ATOM 314 C GLU A 22 1.983 -5.139 -4.583 1.00 0.00 C ATOM 315 O GLU A 22 0.945 -4.937 -3.962 1.00 0.00 O ATOM 316 CB GLU A 22 2.201 -4.595 -7.047 1.00 0.00 C ATOM 317 CG GLU A 22 0.722 -4.466 -7.424 1.00 0.00 C ATOM 318 CD GLU A 22 0.484 -4.867 -8.893 1.00 0.00 C ATOM 319 OE1 GLU A 22 0.580 -6.075 -9.224 1.00 0.00 O ATOM 320 OE2 GLU A 22 0.190 -3.980 -9.732 1.00 0.00 O ATOM 0 H GLU A 22 4.467 -4.151 -6.274 1.00 0.00 H new ATOM 0 HA GLU A 22 1.944 -3.183 -5.440 1.00 0.00 H new ATOM 0 HB2 GLU A 22 2.804 -4.015 -7.746 1.00 0.00 H new ATOM 0 HB3 GLU A 22 2.510 -5.635 -7.147 1.00 0.00 H new ATOM 0 HG2 GLU A 22 0.121 -5.098 -6.770 1.00 0.00 H new ATOM 0 HG3 GLU A 22 0.392 -3.439 -7.267 1.00 0.00 H new ATOM 327 N LEU A 23 2.783 -6.184 -4.331 1.00 0.00 N ATOM 328 CA LEU A 23 2.528 -7.225 -3.333 1.00 0.00 C ATOM 329 C LEU A 23 2.379 -6.647 -1.918 1.00 0.00 C ATOM 330 O LEU A 23 1.393 -6.942 -1.246 1.00 0.00 O ATOM 331 CB LEU A 23 3.672 -8.255 -3.411 1.00 0.00 C ATOM 332 CG LEU A 23 3.650 -9.327 -2.305 1.00 0.00 C ATOM 333 CD1 LEU A 23 2.389 -10.191 -2.340 1.00 0.00 C ATOM 334 CD2 LEU A 23 4.875 -10.229 -2.444 1.00 0.00 C ATOM 0 H LEU A 23 3.657 -6.330 -4.836 1.00 0.00 H new ATOM 0 HA LEU A 23 1.577 -7.711 -3.553 1.00 0.00 H new ATOM 0 HB2 LEU A 23 3.630 -8.752 -4.380 1.00 0.00 H new ATOM 0 HB3 LEU A 23 4.623 -7.725 -3.366 1.00 0.00 H new ATOM 0 HG LEU A 23 3.660 -8.800 -1.351 1.00 0.00 H new ATOM 0 HD11 LEU A 23 2.430 -10.928 -1.538 1.00 0.00 H new ATOM 0 HD12 LEU A 23 1.511 -9.559 -2.207 1.00 0.00 H new ATOM 0 HD13 LEU A 23 2.325 -10.703 -3.300 1.00 0.00 H new ATOM 0 HD21 LEU A 23 4.859 -10.987 -1.661 1.00 0.00 H new ATOM 0 HD22 LEU A 23 4.861 -10.714 -3.420 1.00 0.00 H new ATOM 0 HD23 LEU A 23 5.781 -9.630 -2.350 1.00 0.00 H new ATOM 346 N ASP A 24 3.330 -5.816 -1.471 1.00 0.00 N ATOM 347 CA ASP A 24 3.312 -5.226 -0.122 1.00 0.00 C ATOM 348 C ASP A 24 2.046 -4.393 0.142 1.00 0.00 C ATOM 349 O ASP A 24 1.475 -4.450 1.235 1.00 0.00 O ATOM 350 CB ASP A 24 4.553 -4.347 0.080 1.00 0.00 C ATOM 351 CG ASP A 24 5.890 -5.098 0.054 1.00 0.00 C ATOM 352 OD1 ASP A 24 5.991 -6.207 0.633 1.00 0.00 O ATOM 353 OD2 ASP A 24 6.847 -4.554 -0.541 1.00 0.00 O ATOM 0 H ASP A 24 4.133 -5.533 -2.032 1.00 0.00 H new ATOM 0 HA ASP A 24 3.314 -6.053 0.588 1.00 0.00 H new ATOM 0 HB2 ASP A 24 4.568 -3.582 -0.696 1.00 0.00 H new ATOM 0 HB3 ASP A 24 4.462 -3.830 1.035 1.00 0.00 H new ATOM 358 N ARG A 25 1.571 -3.675 -0.883 1.00 0.00 N ATOM 359 CA ARG A 25 0.328 -2.893 -0.848 1.00 0.00 C ATOM 360 C ARG A 25 -0.900 -3.795 -0.932 1.00 0.00 C ATOM 361 O ARG A 25 -1.844 -3.622 -0.168 1.00 0.00 O ATOM 362 CB ARG A 25 0.387 -1.844 -1.972 1.00 0.00 C ATOM 363 CG ARG A 25 -0.687 -0.737 -1.914 1.00 0.00 C ATOM 364 CD ARG A 25 -2.062 -1.136 -2.430 1.00 0.00 C ATOM 365 NE ARG A 25 -1.947 -1.810 -3.723 1.00 0.00 N ATOM 366 CZ ARG A 25 -2.413 -1.432 -4.895 1.00 0.00 C ATOM 367 NH1 ARG A 25 -2.893 -0.239 -5.117 1.00 0.00 N ATOM 368 NH2 ARG A 25 -2.385 -2.282 -5.875 1.00 0.00 N ATOM 0 H ARG A 25 2.051 -3.620 -1.781 1.00 0.00 H new ATOM 0 HA ARG A 25 0.234 -2.373 0.105 1.00 0.00 H new ATOM 0 HB2 ARG A 25 1.369 -1.372 -1.952 1.00 0.00 H new ATOM 0 HB3 ARG A 25 0.300 -2.359 -2.929 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -0.787 -0.405 -0.881 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -0.335 0.118 -2.491 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -2.550 -1.795 -1.712 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -2.691 -0.251 -2.529 1.00 0.00 H new ATOM 0 HE ARG A 25 -1.436 -2.693 -3.716 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -2.919 0.449 -4.364 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -3.242 0.006 -6.043 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -2.008 -3.218 -5.727 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -2.740 -2.014 -6.793 1.00 0.00 H new ATOM 382 N ASP A 26 -0.882 -4.789 -1.813 1.00 0.00 N ATOM 383 CA ASP A 26 -2.001 -5.705 -2.036 1.00 0.00 C ATOM 384 C ASP A 26 -2.352 -6.519 -0.778 1.00 0.00 C ATOM 385 O ASP A 26 -3.534 -6.645 -0.452 1.00 0.00 O ATOM 386 CB ASP A 26 -1.693 -6.641 -3.216 1.00 0.00 C ATOM 387 CG ASP A 26 -2.021 -6.038 -4.598 1.00 0.00 C ATOM 388 OD1 ASP A 26 -2.117 -4.794 -4.744 1.00 0.00 O ATOM 389 OD2 ASP A 26 -2.220 -6.830 -5.552 1.00 0.00 O ATOM 0 H ASP A 26 -0.075 -4.987 -2.405 1.00 0.00 H new ATOM 0 HA ASP A 26 -2.874 -5.099 -2.276 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -0.636 -6.907 -3.189 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -2.258 -7.565 -3.091 1.00 0.00 H new ATOM 394 N ARG A 27 -1.354 -7.010 -0.020 1.00 0.00 N ATOM 395 CA ARG A 27 -1.614 -7.677 1.271 1.00 0.00 C ATOM 396 C ARG A 27 -2.023 -6.717 2.394 1.00 0.00 C ATOM 397 O ARG A 27 -2.718 -7.132 3.319 1.00 0.00 O ATOM 398 CB ARG A 27 -0.469 -8.609 1.690 1.00 0.00 C ATOM 399 CG ARG A 27 0.854 -7.898 2.010 1.00 0.00 C ATOM 400 CD ARG A 27 1.759 -8.795 2.871 1.00 0.00 C ATOM 401 NE ARG A 27 2.944 -8.060 3.352 1.00 0.00 N ATOM 402 CZ ARG A 27 4.018 -7.748 2.651 1.00 0.00 C ATOM 403 NH1 ARG A 27 4.248 -8.215 1.461 1.00 0.00 N ATOM 404 NH2 ARG A 27 4.901 -6.912 3.105 1.00 0.00 N ATOM 0 H ARG A 27 -0.368 -6.959 -0.276 1.00 0.00 H new ATOM 0 HA ARG A 27 -2.488 -8.305 1.096 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -0.782 -9.175 2.567 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -0.294 -9.329 0.891 1.00 0.00 H new ATOM 0 HG2 ARG A 27 1.366 -7.638 1.084 1.00 0.00 H new ATOM 0 HG3 ARG A 27 0.653 -6.964 2.536 1.00 0.00 H new ATOM 0 HD2 ARG A 27 1.194 -9.174 3.722 1.00 0.00 H new ATOM 0 HD3 ARG A 27 2.077 -9.660 2.289 1.00 0.00 H new ATOM 0 HE ARG A 27 2.932 -7.762 4.327 1.00 0.00 H new ATOM 0 HH11 ARG A 27 3.582 -8.854 1.027 1.00 0.00 H new ATOM 0 HH12 ARG A 27 5.094 -7.942 0.961 1.00 0.00 H new ATOM 0 HH21 ARG A 27 4.772 -6.482 4.021 1.00 0.00 H new ATOM 0 HH22 ARG A 27 5.724 -6.685 2.546 1.00 0.00 H new ATOM 418 N HIS A 28 -1.669 -5.435 2.304 1.00 0.00 N ATOM 419 CA HIS A 28 -2.189 -4.399 3.203 1.00 0.00 C ATOM 420 C HIS A 28 -3.687 -4.129 2.966 1.00 0.00 C ATOM 421 O HIS A 28 -4.409 -3.907 3.932 1.00 0.00 O ATOM 422 CB HIS A 28 -1.329 -3.130 3.091 1.00 0.00 C ATOM 423 CG HIS A 28 -1.997 -1.911 3.669 1.00 0.00 C ATOM 424 ND1 HIS A 28 -1.986 -1.524 4.987 1.00 0.00 N ATOM 425 CD2 HIS A 28 -2.777 -1.017 2.987 1.00 0.00 C ATOM 426 CE1 HIS A 28 -2.741 -0.424 5.108 1.00 0.00 C ATOM 427 NE2 HIS A 28 -3.271 -0.075 3.909 1.00 0.00 N ATOM 0 H HIS A 28 -1.014 -5.083 1.606 1.00 0.00 H new ATOM 0 HA HIS A 28 -2.118 -4.759 4.229 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -0.381 -3.295 3.603 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -1.097 -2.947 2.042 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -2.978 -1.032 1.926 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -2.905 0.111 6.032 1.00 0.00 H new ATOM 0 HE2 HIS A 28 -3.897 0.707 3.716 1.00 0.00 H new ATOM 435 N MET A 29 -4.211 -4.225 1.738 1.00 0.00 N ATOM 436 CA MET A 29 -5.654 -4.047 1.487 1.00 0.00 C ATOM 437 C MET A 29 -6.537 -5.047 2.260 1.00 0.00 C ATOM 438 O MET A 29 -7.698 -4.748 2.545 1.00 0.00 O ATOM 439 CB MET A 29 -5.979 -4.127 -0.013 1.00 0.00 C ATOM 440 CG MET A 29 -5.124 -3.219 -0.904 1.00 0.00 C ATOM 441 SD MET A 29 -4.957 -1.491 -0.375 1.00 0.00 S ATOM 442 CE MET A 29 -6.635 -0.896 -0.690 1.00 0.00 C ATOM 0 H MET A 29 -3.662 -4.424 0.902 1.00 0.00 H new ATOM 0 HA MET A 29 -5.890 -3.049 1.857 1.00 0.00 H new ATOM 0 HB2 MET A 29 -5.854 -5.158 -0.343 1.00 0.00 H new ATOM 0 HB3 MET A 29 -7.029 -3.871 -0.157 1.00 0.00 H new ATOM 0 HG2 MET A 29 -4.126 -3.652 -0.975 1.00 0.00 H new ATOM 0 HG3 MET A 29 -5.548 -3.229 -1.908 1.00 0.00 H new ATOM 0 HE1 MET A 29 -6.615 0.182 -0.852 1.00 0.00 H new ATOM 0 HE2 MET A 29 -7.035 -1.388 -1.576 1.00 0.00 H new ATOM 0 HE3 MET A 29 -7.268 -1.122 0.168 1.00 0.00 H new ATOM 452 N LEU A 30 -5.986 -6.195 2.675 1.00 0.00 N ATOM 453 CA LEU A 30 -6.668 -7.189 3.514 1.00 0.00 C ATOM 454 C LEU A 30 -7.077 -6.636 4.893 1.00 0.00 C ATOM 455 O LEU A 30 -8.089 -7.072 5.440 1.00 0.00 O ATOM 456 CB LEU A 30 -5.762 -8.422 3.698 1.00 0.00 C ATOM 457 CG LEU A 30 -5.267 -9.094 2.402 1.00 0.00 C ATOM 458 CD1 LEU A 30 -4.337 -10.259 2.744 1.00 0.00 C ATOM 459 CD2 LEU A 30 -6.409 -9.633 1.542 1.00 0.00 C ATOM 0 H LEU A 30 -5.033 -6.464 2.431 1.00 0.00 H new ATOM 0 HA LEU A 30 -7.587 -7.464 2.997 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -4.893 -8.126 4.285 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -6.305 -9.163 4.284 1.00 0.00 H new ATOM 0 HG LEU A 30 -4.745 -8.325 1.833 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -3.990 -10.730 1.824 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -3.480 -9.888 3.307 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -4.876 -10.991 3.345 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -6.001 -10.095 0.643 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -6.972 -10.375 2.108 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -7.070 -8.814 1.260 1.00 0.00 H new ATOM 471 N VAL A 31 -6.351 -5.647 5.440 1.00 0.00 N ATOM 472 CA VAL A 31 -6.702 -5.010 6.730 1.00 0.00 C ATOM 473 C VAL A 31 -8.005 -4.203 6.638 1.00 0.00 C ATOM 474 O VAL A 31 -8.712 -4.041 7.633 1.00 0.00 O ATOM 475 CB VAL A 31 -5.558 -4.148 7.318 1.00 0.00 C ATOM 476 CG1 VAL A 31 -4.185 -4.822 7.209 1.00 0.00 C ATOM 477 CG2 VAL A 31 -5.484 -2.711 6.780 1.00 0.00 C ATOM 0 H VAL A 31 -5.509 -5.265 5.008 1.00 0.00 H new ATOM 0 HA VAL A 31 -6.863 -5.833 7.426 1.00 0.00 H new ATOM 0 HB VAL A 31 -5.827 -4.068 8.371 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -3.424 -4.170 7.638 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -4.200 -5.767 7.751 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -3.954 -5.009 6.160 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -4.652 -2.188 7.251 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -5.334 -2.734 5.701 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -6.414 -2.190 7.006 1.00 0.00 H new