USER MOD reduce.3.24.130724 H: found=0, std=0, add=208, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 204 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= -0.784 K(o=-0.78,f=-0.21) USER MOD Set 1.2: A 29 MET CE :methyl -171:sc= 0 (180deg=-0.0639) USER MOD Set 2.1: A 12 CYS SG : rot 79:sc= 1.42 USER MOD Set 2.2: A 15 CYS SG : rot -160:sc= -2.06 USER MOD Set 2.3: A 28 HIS : no HD1:sc= -1.26 K(o=-4,f=-9.2) USER MOD Set 2.4: A 32 HIS : no HE2:sc= -2.14 K(o=-4,f=-9.1) USER MOD Single : A 10 TYR OH : rot 30:sc= -0.197 USER MOD Single : A 18 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.00412) USER MOD Single : A 20 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.00442) USER MOD Single : A 21 ASN : amide:sc= -8.66! K(o=-8.7!,f=-0.25) USER MOD ----------------------------------------------------------------- ATOM 85 N LEU A 9 -6.212 -8.743 -2.479 1.00 0.00 N ATOM 86 CA LEU A 9 -6.467 -8.324 -3.853 1.00 0.00 C ATOM 87 C LEU A 9 -5.300 -7.508 -4.399 1.00 0.00 C ATOM 88 O LEU A 9 -4.753 -7.821 -5.457 1.00 0.00 O ATOM 89 CB LEU A 9 -7.756 -7.502 -3.925 1.00 0.00 C ATOM 90 CG LEU A 9 -7.900 -6.585 -5.140 1.00 0.00 C ATOM 91 CD1 LEU A 9 -7.900 -7.398 -6.425 1.00 0.00 C ATOM 92 CD2 LEU A 9 -9.170 -5.753 -5.032 1.00 0.00 C ATOM 0 HA LEU A 9 -6.578 -9.219 -4.465 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -8.602 -8.189 -3.911 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -7.825 -6.892 -3.024 1.00 0.00 H new ATOM 0 HG LEU A 9 -7.047 -5.907 -5.164 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -8.003 -6.729 -7.279 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -6.963 -7.949 -6.507 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -8.734 -8.100 -6.411 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -9.257 -5.106 -5.905 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -10.035 -6.414 -4.983 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -9.129 -5.142 -4.130 1.00 0.00 H new ATOM 104 N TYR A 10 -4.922 -6.464 -3.670 1.00 0.00 N ATOM 105 CA TYR A 10 -3.819 -5.604 -4.082 1.00 0.00 C ATOM 106 C TYR A 10 -2.475 -6.233 -3.727 1.00 0.00 C ATOM 107 O TYR A 10 -2.366 -6.987 -2.760 1.00 0.00 O ATOM 108 CB TYR A 10 -3.942 -4.230 -3.421 1.00 0.00 C ATOM 109 CG TYR A 10 -5.221 -3.503 -3.770 1.00 0.00 C ATOM 110 CD1 TYR A 10 -6.441 -3.911 -3.244 1.00 0.00 C ATOM 111 CD2 TYR A 10 -5.210 -2.408 -4.625 1.00 0.00 C ATOM 112 CE1 TYR A 10 -7.612 -3.251 -3.561 1.00 0.00 C ATOM 113 CE2 TYR A 10 -6.376 -1.741 -4.946 1.00 0.00 C ATOM 114 CZ TYR A 10 -7.574 -2.166 -4.411 1.00 0.00 C ATOM 115 OH TYR A 10 -8.738 -1.504 -4.729 1.00 0.00 O ATOM 0 H TYR A 10 -5.363 -6.193 -2.791 1.00 0.00 H new ATOM 0 HA TYR A 10 -3.869 -5.485 -5.164 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -3.886 -4.350 -2.339 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -3.092 -3.616 -3.718 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -6.474 -4.759 -2.576 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -4.274 -2.073 -5.046 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -8.552 -3.583 -3.146 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -6.350 -0.891 -5.612 1.00 0.00 H new ATOM 0 HH TYR A 10 -9.368 -1.572 -3.981 1.00 0.00 H new ATOM 125 N ASP A 11 -1.454 -5.917 -4.516 1.00 0.00 N ATOM 126 CA ASP A 11 -0.116 -6.448 -4.285 1.00 0.00 C ATOM 127 C ASP A 11 0.941 -5.368 -4.489 1.00 0.00 C ATOM 128 O ASP A 11 0.874 -4.592 -5.443 1.00 0.00 O ATOM 129 CB ASP A 11 0.155 -7.628 -5.220 1.00 0.00 C ATOM 130 CG ASP A 11 0.224 -7.210 -6.675 1.00 0.00 C ATOM 131 OD1 ASP A 11 -0.407 -6.193 -7.030 1.00 0.00 O ATOM 132 OD2 ASP A 11 0.909 -7.899 -7.459 1.00 0.00 O ATOM 0 H ASP A 11 -1.528 -5.296 -5.321 1.00 0.00 H new ATOM 0 HA ASP A 11 -0.062 -6.792 -3.252 1.00 0.00 H new ATOM 0 HB2 ASP A 11 1.094 -8.104 -4.937 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -0.630 -8.374 -5.096 1.00 0.00 H new ATOM 137 N CYS A 12 1.915 -5.322 -3.587 1.00 0.00 N ATOM 138 CA CYS A 12 2.986 -4.336 -3.667 1.00 0.00 C ATOM 139 C CYS A 12 4.075 -4.792 -4.634 1.00 0.00 C ATOM 140 O CYS A 12 4.480 -5.955 -4.626 1.00 0.00 O ATOM 141 CB CYS A 12 3.588 -4.093 -2.281 1.00 0.00 C ATOM 142 SG CYS A 12 4.793 -2.727 -2.223 1.00 0.00 S ATOM 0 H CYS A 12 1.985 -5.957 -2.791 1.00 0.00 H new ATOM 0 HA CYS A 12 2.561 -3.404 -4.040 1.00 0.00 H new ATOM 0 HB2 CYS A 12 2.782 -3.882 -1.578 1.00 0.00 H new ATOM 0 HB3 CYS A 12 4.075 -5.008 -1.943 1.00 0.00 H new ATOM 0 HG CYS A 12 4.161 -1.591 -2.197 1.00 0.00 H new ATOM 147 N HIS A 13 4.544 -3.868 -5.466 1.00 0.00 N ATOM 148 CA HIS A 13 5.587 -4.174 -6.439 1.00 0.00 C ATOM 149 C HIS A 13 6.960 -3.771 -5.910 1.00 0.00 C ATOM 150 O HIS A 13 7.904 -3.592 -6.679 1.00 0.00 O ATOM 151 CB HIS A 13 5.307 -3.459 -7.761 1.00 0.00 C ATOM 152 CG HIS A 13 5.211 -1.970 -7.628 1.00 0.00 C ATOM 153 ND1 HIS A 13 4.061 -1.262 -7.905 1.00 0.00 N ATOM 154 CD2 HIS A 13 6.131 -1.055 -7.242 1.00 0.00 C ATOM 155 CE1 HIS A 13 4.278 0.025 -7.697 1.00 0.00 C ATOM 156 NE2 HIS A 13 5.527 0.177 -7.294 1.00 0.00 N ATOM 0 H HIS A 13 4.219 -2.901 -5.486 1.00 0.00 H new ATOM 0 HA HIS A 13 5.585 -5.251 -6.609 1.00 0.00 H new ATOM 0 HB2 HIS A 13 6.098 -3.702 -8.471 1.00 0.00 H new ATOM 0 HB3 HIS A 13 4.375 -3.839 -8.180 1.00 0.00 H new ATOM 0 HD2 HIS A 13 7.150 -1.257 -6.948 1.00 0.00 H new ATOM 0 HE1 HIS A 13 3.557 0.818 -7.833 1.00 0.00 H new ATOM 0 HE2 HIS A 13 5.970 1.065 -7.060 1.00 0.00 H new ATOM 164 N ILE A 14 7.062 -3.629 -4.593 1.00 0.00 N ATOM 165 CA ILE A 14 8.319 -3.247 -3.962 1.00 0.00 C ATOM 166 C ILE A 14 8.866 -4.378 -3.097 1.00 0.00 C ATOM 167 O ILE A 14 9.953 -4.899 -3.352 1.00 0.00 O ATOM 168 CB ILE A 14 8.153 -1.987 -3.092 1.00 0.00 C ATOM 169 CG1 ILE A 14 7.537 -0.852 -3.914 1.00 0.00 C ATOM 170 CG2 ILE A 14 9.494 -1.562 -2.513 1.00 0.00 C ATOM 171 CD1 ILE A 14 8.518 -0.187 -4.855 1.00 0.00 C ATOM 0 H ILE A 14 6.290 -3.773 -3.942 1.00 0.00 H new ATOM 0 HA ILE A 14 9.023 -3.034 -4.766 1.00 0.00 H new ATOM 0 HB ILE A 14 7.481 -2.219 -2.266 1.00 0.00 H new ATOM 0 HG12 ILE A 14 6.701 -1.245 -4.492 1.00 0.00 H new ATOM 0 HG13 ILE A 14 7.131 -0.102 -3.236 1.00 0.00 H new ATOM 0 HG21 ILE A 14 9.360 -0.670 -1.901 1.00 0.00 H new ATOM 0 HG22 ILE A 14 9.896 -2.367 -1.898 1.00 0.00 H new ATOM 0 HG23 ILE A 14 10.188 -1.344 -3.325 1.00 0.00 H new ATOM 0 HD11 ILE A 14 8.013 0.607 -5.405 1.00 0.00 H new ATOM 0 HD12 ILE A 14 9.343 0.236 -4.281 1.00 0.00 H new ATOM 0 HD13 ILE A 14 8.906 -0.925 -5.557 1.00 0.00 H new ATOM 183 N CYS A 15 8.106 -4.756 -2.075 1.00 0.00 N ATOM 184 CA CYS A 15 8.512 -5.827 -1.173 1.00 0.00 C ATOM 185 C CYS A 15 7.741 -7.110 -1.470 1.00 0.00 C ATOM 186 O CYS A 15 7.833 -8.086 -0.726 1.00 0.00 O ATOM 187 CB CYS A 15 8.288 -5.409 0.281 1.00 0.00 C ATOM 188 SG CYS A 15 6.641 -4.703 0.607 1.00 0.00 S ATOM 0 H CYS A 15 7.204 -4.336 -1.850 1.00 0.00 H new ATOM 0 HA CYS A 15 9.574 -6.018 -1.330 1.00 0.00 H new ATOM 0 HB2 CYS A 15 8.433 -6.277 0.924 1.00 0.00 H new ATOM 0 HB3 CYS A 15 9.047 -4.677 0.558 1.00 0.00 H new ATOM 0 HG CYS A 15 6.676 -4.008 1.705 1.00 0.00 H new ATOM 193 N GLU A 16 6.982 -7.099 -2.561 1.00 0.00 N ATOM 194 CA GLU A 16 6.195 -8.261 -2.955 1.00 0.00 C ATOM 195 C GLU A 16 5.126 -8.573 -1.912 1.00 0.00 C ATOM 196 O GLU A 16 4.775 -9.734 -1.695 1.00 0.00 O ATOM 197 CB GLU A 16 7.103 -9.477 -3.150 1.00 0.00 C ATOM 198 CG GLU A 16 7.625 -9.625 -4.569 1.00 0.00 C ATOM 199 CD GLU A 16 6.515 -9.643 -5.601 1.00 0.00 C ATOM 200 OE1 GLU A 16 5.810 -10.670 -5.696 1.00 0.00 O ATOM 201 OE2 GLU A 16 6.349 -8.630 -6.313 1.00 0.00 O ATOM 0 H GLU A 16 6.896 -6.299 -3.187 1.00 0.00 H new ATOM 0 HA GLU A 16 5.701 -8.030 -3.899 1.00 0.00 H new ATOM 0 HB2 GLU A 16 7.949 -9.402 -2.467 1.00 0.00 H new ATOM 0 HB3 GLU A 16 6.553 -10.378 -2.878 1.00 0.00 H new ATOM 0 HG2 GLU A 16 8.307 -8.803 -4.789 1.00 0.00 H new ATOM 0 HG3 GLU A 16 8.202 -10.547 -4.645 1.00 0.00 H new ATOM 208 N ARG A 17 4.613 -7.530 -1.268 1.00 0.00 N ATOM 209 CA ARG A 17 3.585 -7.692 -0.247 1.00 0.00 C ATOM 210 C ARG A 17 2.196 -7.746 -0.876 1.00 0.00 C ATOM 211 O ARG A 17 2.045 -7.587 -2.088 1.00 0.00 O ATOM 212 CB ARG A 17 3.655 -6.545 0.763 1.00 0.00 C ATOM 213 CG ARG A 17 4.560 -6.832 1.950 1.00 0.00 C ATOM 214 CD ARG A 17 4.419 -5.768 3.028 1.00 0.00 C ATOM 215 NE ARG A 17 5.182 -6.101 4.228 1.00 0.00 N ATOM 216 CZ ARG A 17 5.017 -5.490 5.396 1.00 0.00 C ATOM 217 NH1 ARG A 17 4.121 -4.521 5.521 1.00 0.00 N ATOM 218 NH2 ARG A 17 5.750 -5.849 6.442 1.00 0.00 N ATOM 0 H ARG A 17 4.893 -6.563 -1.435 1.00 0.00 H new ATOM 0 HA ARG A 17 3.767 -8.634 0.270 1.00 0.00 H new ATOM 0 HB2 ARG A 17 4.009 -5.647 0.256 1.00 0.00 H new ATOM 0 HB3 ARG A 17 2.650 -6.331 1.127 1.00 0.00 H new ATOM 0 HG2 ARG A 17 4.316 -7.809 2.367 1.00 0.00 H new ATOM 0 HG3 ARG A 17 5.597 -6.878 1.616 1.00 0.00 H new ATOM 0 HD2 ARG A 17 4.758 -4.809 2.637 1.00 0.00 H new ATOM 0 HD3 ARG A 17 3.367 -5.652 3.288 1.00 0.00 H new ATOM 0 HE ARG A 17 5.879 -6.843 4.166 1.00 0.00 H new ATOM 0 HH11 ARG A 17 3.556 -4.243 4.719 1.00 0.00 H new ATOM 0 HH12 ARG A 17 3.997 -4.054 6.419 1.00 0.00 H new ATOM 0 HH21 ARG A 17 6.440 -6.594 6.349 1.00 0.00 H new ATOM 0 HH22 ARG A 17 5.623 -5.380 7.339 1.00 0.00 H new ATOM 232 N LYS A 18 1.185 -7.974 -0.046 1.00 0.00 N ATOM 233 CA LYS A 18 -0.192 -8.049 -0.519 1.00 0.00 C ATOM 234 C LYS A 18 -1.160 -7.519 0.534 1.00 0.00 C ATOM 235 O LYS A 18 -1.032 -7.826 1.720 1.00 0.00 O ATOM 236 CB LYS A 18 -0.552 -9.493 -0.877 1.00 0.00 C ATOM 237 CG LYS A 18 -0.224 -9.863 -2.313 1.00 0.00 C ATOM 238 CD LYS A 18 -1.180 -10.916 -2.849 1.00 0.00 C ATOM 239 CE LYS A 18 -0.851 -12.297 -2.302 1.00 0.00 C ATOM 240 NZ LYS A 18 0.322 -12.902 -2.992 1.00 0.00 N ATOM 0 H LYS A 18 1.293 -8.110 0.959 1.00 0.00 H new ATOM 0 HA LYS A 18 -0.277 -7.427 -1.410 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -0.021 -10.168 -0.206 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -1.617 -9.646 -0.705 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -0.273 -8.973 -2.940 1.00 0.00 H new ATOM 0 HG3 LYS A 18 0.799 -10.236 -2.369 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -2.203 -10.651 -2.580 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -1.131 -10.933 -3.938 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -0.647 -12.225 -1.234 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -1.717 -12.949 -2.418 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 0.493 -13.856 -2.614 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 0.131 -12.963 -4.013 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 1.162 -12.310 -2.832 1.00 0.00 H new ATOM 254 N PHE A 19 -2.128 -6.722 0.095 1.00 0.00 N ATOM 255 CA PHE A 19 -3.118 -6.150 1.000 1.00 0.00 C ATOM 256 C PHE A 19 -4.532 -6.525 0.567 1.00 0.00 C ATOM 257 O PHE A 19 -4.723 -7.270 -0.394 1.00 0.00 O ATOM 258 CB PHE A 19 -2.974 -4.628 1.051 1.00 0.00 C ATOM 259 CG PHE A 19 -1.624 -4.168 1.521 1.00 0.00 C ATOM 260 CD1 PHE A 19 -0.595 -3.958 0.617 1.00 0.00 C ATOM 261 CD2 PHE A 19 -1.383 -3.946 2.867 1.00 0.00 C ATOM 262 CE1 PHE A 19 0.648 -3.536 1.048 1.00 0.00 C ATOM 263 CE2 PHE A 19 -0.142 -3.523 3.304 1.00 0.00 C ATOM 264 CZ PHE A 19 0.875 -3.317 2.392 1.00 0.00 C ATOM 0 H PHE A 19 -2.248 -6.457 -0.883 1.00 0.00 H new ATOM 0 HA PHE A 19 -2.942 -6.558 1.995 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -3.162 -4.220 0.058 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -3.738 -4.221 1.713 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -0.767 -4.126 -0.436 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -2.175 -4.105 3.584 1.00 0.00 H new ATOM 0 HE1 PHE A 19 1.442 -3.377 0.333 1.00 0.00 H new ATOM 0 HE2 PHE A 19 0.032 -3.354 4.356 1.00 0.00 H new ATOM 0 HZ PHE A 19 1.846 -2.985 2.730 1.00 0.00 H new ATOM 274 N LYS A 20 -5.522 -6.004 1.285 1.00 0.00 N ATOM 275 CA LYS A 20 -6.920 -6.281 0.976 1.00 0.00 C ATOM 276 C LYS A 20 -7.502 -5.200 0.072 1.00 0.00 C ATOM 277 O LYS A 20 -8.125 -5.499 -0.946 1.00 0.00 O ATOM 278 CB LYS A 20 -7.738 -6.378 2.266 1.00 0.00 C ATOM 279 CG LYS A 20 -7.028 -7.122 3.383 1.00 0.00 C ATOM 280 CD LYS A 20 -8.014 -7.825 4.300 1.00 0.00 C ATOM 281 CE LYS A 20 -7.320 -8.848 5.186 1.00 0.00 C ATOM 282 NZ LYS A 20 -6.368 -8.206 6.134 1.00 0.00 N ATOM 0 H LYS A 20 -5.382 -5.387 2.085 1.00 0.00 H new ATOM 0 HA LYS A 20 -6.968 -7.234 0.449 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -7.981 -5.372 2.608 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -8.682 -6.878 2.051 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -6.342 -7.854 2.956 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -6.426 -6.422 3.963 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -8.522 -7.088 4.922 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -8.779 -8.320 3.702 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -8.067 -9.409 5.747 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -6.784 -9.564 4.563 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -5.941 -8.933 6.743 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -5.621 -7.719 5.599 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -6.877 -7.516 6.723 1.00 0.00 H new ATOM 296 N ASN A 21 -7.294 -3.943 0.450 1.00 0.00 N ATOM 297 CA ASN A 21 -7.798 -2.817 -0.328 1.00 0.00 C ATOM 298 C ASN A 21 -6.653 -1.930 -0.806 1.00 0.00 C ATOM 299 O ASN A 21 -5.509 -2.098 -0.387 1.00 0.00 O ATOM 300 CB ASN A 21 -8.783 -1.994 0.505 1.00 0.00 C ATOM 301 CG ASN A 21 -8.470 -2.047 1.988 1.00 0.00 C ATOM 302 OD1 ASN A 21 -9.371 -2.156 2.820 1.00 0.00 O ATOM 303 ND2 ASN A 21 -7.188 -1.970 2.325 1.00 0.00 N ATOM 0 H ASN A 21 -6.780 -3.678 1.290 1.00 0.00 H new ATOM 0 HA ASN A 21 -8.315 -3.214 -1.202 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -8.762 -0.957 0.169 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -9.795 -2.363 0.336 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -6.916 -2.000 3.308 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -6.475 -1.880 1.601 1.00 0.00 H new ATOM 310 N GLU A 22 -6.971 -0.985 -1.685 1.00 0.00 N ATOM 311 CA GLU A 22 -5.968 -0.071 -2.220 1.00 0.00 C ATOM 312 C GLU A 22 -5.435 0.851 -1.127 1.00 0.00 C ATOM 313 O GLU A 22 -4.323 1.371 -1.226 1.00 0.00 O ATOM 314 CB GLU A 22 -6.560 0.761 -3.360 1.00 0.00 C ATOM 315 CG GLU A 22 -5.522 1.255 -4.354 1.00 0.00 C ATOM 316 CD GLU A 22 -6.127 2.112 -5.449 1.00 0.00 C ATOM 317 OE1 GLU A 22 -6.819 3.098 -5.117 1.00 0.00 O ATOM 318 OE2 GLU A 22 -5.908 1.799 -6.638 1.00 0.00 O ATOM 0 H GLU A 22 -7.914 -0.832 -2.042 1.00 0.00 H new ATOM 0 HA GLU A 22 -5.140 -0.666 -2.606 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -7.301 0.162 -3.889 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -7.085 1.619 -2.939 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -4.762 1.830 -3.825 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -5.018 0.399 -4.804 1.00 0.00 H new ATOM 325 N LEU A 23 -6.235 1.049 -0.086 1.00 0.00 N ATOM 326 CA LEU A 23 -5.845 1.908 1.027 1.00 0.00 C ATOM 327 C LEU A 23 -4.702 1.286 1.821 1.00 0.00 C ATOM 328 O LEU A 23 -3.638 1.887 1.971 1.00 0.00 O ATOM 329 CB LEU A 23 -7.042 2.161 1.946 1.00 0.00 C ATOM 330 CG LEU A 23 -6.715 2.687 3.344 1.00 0.00 C ATOM 331 CD1 LEU A 23 -6.098 4.075 3.261 1.00 0.00 C ATOM 332 CD2 LEU A 23 -7.965 2.708 4.211 1.00 0.00 C ATOM 0 H LEU A 23 -7.158 0.626 0.011 1.00 0.00 H new ATOM 0 HA LEU A 23 -5.502 2.858 0.617 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -7.706 2.874 1.457 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -7.598 1.229 2.051 1.00 0.00 H new ATOM 0 HG LEU A 23 -5.989 2.016 3.804 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -5.872 4.433 4.265 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -5.179 4.030 2.676 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -6.800 4.757 2.782 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -7.714 3.085 5.202 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -8.713 3.356 3.755 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -8.365 1.698 4.298 1.00 0.00 H new ATOM 344 N ASP A 24 -4.928 0.078 2.325 1.00 0.00 N ATOM 345 CA ASP A 24 -3.915 -0.629 3.102 1.00 0.00 C ATOM 346 C ASP A 24 -2.610 -0.738 2.320 1.00 0.00 C ATOM 347 O ASP A 24 -1.523 -0.665 2.894 1.00 0.00 O ATOM 348 CB ASP A 24 -4.415 -2.023 3.483 1.00 0.00 C ATOM 349 CG ASP A 24 -5.256 -2.012 4.744 1.00 0.00 C ATOM 350 OD1 ASP A 24 -5.933 -0.994 4.996 1.00 0.00 O ATOM 351 OD2 ASP A 24 -5.236 -3.021 5.479 1.00 0.00 O ATOM 0 H ASP A 24 -5.803 -0.433 2.210 1.00 0.00 H new ATOM 0 HA ASP A 24 -3.726 -0.059 4.012 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -5.003 -2.432 2.661 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -3.561 -2.686 3.625 1.00 0.00 H new ATOM 356 N ARG A 25 -2.725 -0.915 1.008 1.00 0.00 N ATOM 357 CA ARG A 25 -1.554 -1.038 0.148 1.00 0.00 C ATOM 358 C ARG A 25 -0.959 0.334 -0.159 1.00 0.00 C ATOM 359 O ARG A 25 0.260 0.498 -0.197 1.00 0.00 O ATOM 360 CB ARG A 25 -1.924 -1.748 -1.156 1.00 0.00 C ATOM 361 CG ARG A 25 -0.721 -2.223 -1.954 1.00 0.00 C ATOM 362 CD ARG A 25 -0.183 -1.125 -2.858 1.00 0.00 C ATOM 363 NE ARG A 25 -1.178 -0.682 -3.832 1.00 0.00 N ATOM 364 CZ ARG A 25 -0.869 -0.088 -4.979 1.00 0.00 C ATOM 365 NH1 ARG A 25 0.400 0.134 -5.294 1.00 0.00 N ATOM 366 NH2 ARG A 25 -1.830 0.286 -5.814 1.00 0.00 N ATOM 0 H ARG A 25 -3.617 -0.976 0.517 1.00 0.00 H new ATOM 0 HA ARG A 25 -0.807 -1.630 0.677 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -2.558 -2.604 -0.926 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -2.514 -1.071 -1.773 1.00 0.00 H new ATOM 0 HG2 ARG A 25 0.063 -2.551 -1.272 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -1.001 -3.087 -2.556 1.00 0.00 H new ATOM 0 HD2 ARG A 25 0.132 -0.277 -2.250 1.00 0.00 H new ATOM 0 HD3 ARG A 25 0.701 -1.488 -3.382 1.00 0.00 H new ATOM 0 HE ARG A 25 -2.163 -0.837 -3.619 1.00 0.00 H new ATOM 0 HH11 ARG A 25 1.142 -0.152 -4.655 1.00 0.00 H new ATOM 0 HH12 ARG A 25 0.634 0.590 -6.176 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -2.807 0.117 -5.575 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -1.592 0.742 -6.695 1.00 0.00 H new ATOM 380 N ASP A 26 -1.828 1.314 -0.378 1.00 0.00 N ATOM 381 CA ASP A 26 -1.389 2.671 -0.682 1.00 0.00 C ATOM 382 C ASP A 26 -0.598 3.259 0.482 1.00 0.00 C ATOM 383 O ASP A 26 0.579 3.592 0.340 1.00 0.00 O ATOM 384 CB ASP A 26 -2.593 3.561 -0.997 1.00 0.00 C ATOM 385 CG ASP A 26 -2.965 3.533 -2.466 1.00 0.00 C ATOM 386 OD1 ASP A 26 -2.058 3.344 -3.304 1.00 0.00 O ATOM 387 OD2 ASP A 26 -4.162 3.701 -2.779 1.00 0.00 O ATOM 0 H ASP A 26 -2.841 1.194 -0.351 1.00 0.00 H new ATOM 0 HA ASP A 26 -0.739 2.629 -1.556 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -3.447 3.236 -0.403 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -2.371 4.586 -0.701 1.00 0.00 H new ATOM 392 N ARG A 27 -1.251 3.385 1.632 1.00 0.00 N ATOM 393 CA ARG A 27 -0.609 3.935 2.820 1.00 0.00 C ATOM 394 C ARG A 27 0.721 3.238 3.091 1.00 0.00 C ATOM 395 O ARG A 27 1.616 3.807 3.717 1.00 0.00 O ATOM 396 CB ARG A 27 -1.528 3.792 4.035 1.00 0.00 C ATOM 397 CG ARG A 27 -1.633 2.368 4.556 1.00 0.00 C ATOM 398 CD ARG A 27 -1.856 2.340 6.060 1.00 0.00 C ATOM 399 NE ARG A 27 -0.598 2.261 6.798 1.00 0.00 N ATOM 400 CZ ARG A 27 -0.497 1.770 8.028 1.00 0.00 C ATOM 401 NH1 ARG A 27 -1.574 1.315 8.654 1.00 0.00 N ATOM 402 NH2 ARG A 27 0.683 1.732 8.634 1.00 0.00 N ATOM 0 H ARG A 27 -2.225 3.114 1.767 1.00 0.00 H new ATOM 0 HA ARG A 27 -0.416 4.993 2.641 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -1.162 4.436 4.834 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -2.524 4.147 3.770 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -2.455 1.856 4.056 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -0.722 1.822 4.312 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -2.398 3.236 6.363 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -2.482 1.486 6.318 1.00 0.00 H new ATOM 0 HE ARG A 27 0.249 2.602 6.344 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -2.482 1.342 8.191 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -1.494 0.938 9.599 1.00 0.00 H new ATOM 0 HH21 ARG A 27 1.514 2.080 8.155 1.00 0.00 H new ATOM 0 HH22 ARG A 27 0.759 1.355 9.579 1.00 0.00 H new ATOM 416 N HIS A 28 0.844 2.003 2.615 1.00 0.00 N ATOM 417 CA HIS A 28 2.065 1.228 2.806 1.00 0.00 C ATOM 418 C HIS A 28 3.182 1.743 1.903 1.00 0.00 C ATOM 419 O HIS A 28 4.300 1.983 2.357 1.00 0.00 O ATOM 420 CB HIS A 28 1.805 -0.251 2.521 1.00 0.00 C ATOM 421 CG HIS A 28 3.026 -1.002 2.087 1.00 0.00 C ATOM 422 ND1 HIS A 28 4.097 -1.243 2.921 1.00 0.00 N ATOM 423 CD2 HIS A 28 3.342 -1.566 0.898 1.00 0.00 C ATOM 424 CE1 HIS A 28 5.020 -1.923 2.263 1.00 0.00 C ATOM 425 NE2 HIS A 28 4.586 -2.132 1.033 1.00 0.00 N ATOM 0 H HIS A 28 0.113 1.518 2.094 1.00 0.00 H new ATOM 0 HA HIS A 28 2.379 1.341 3.844 1.00 0.00 H new ATOM 0 HB2 HIS A 28 1.400 -0.720 3.418 1.00 0.00 H new ATOM 0 HB3 HIS A 28 1.043 -0.335 1.746 1.00 0.00 H new ATOM 0 HD2 HIS A 28 2.730 -1.570 0.008 1.00 0.00 H new ATOM 0 HE1 HIS A 28 5.968 -2.252 2.663 1.00 0.00 H new ATOM 0 HE2 HIS A 28 5.092 -2.632 0.302 1.00 0.00 H new ATOM 433 N MET A 29 2.871 1.910 0.621 1.00 0.00 N ATOM 434 CA MET A 29 3.848 2.397 -0.345 1.00 0.00 C ATOM 435 C MET A 29 4.677 3.533 0.246 1.00 0.00 C ATOM 436 O MET A 29 5.826 3.745 -0.144 1.00 0.00 O ATOM 437 CB MET A 29 3.146 2.872 -1.618 1.00 0.00 C ATOM 438 CG MET A 29 2.358 1.779 -2.322 1.00 0.00 C ATOM 439 SD MET A 29 3.362 0.327 -2.690 1.00 0.00 S ATOM 440 CE MET A 29 4.218 0.872 -4.166 1.00 0.00 C ATOM 0 H MET A 29 1.950 1.715 0.228 1.00 0.00 H new ATOM 0 HA MET A 29 4.517 1.573 -0.594 1.00 0.00 H new ATOM 0 HB2 MET A 29 2.471 3.691 -1.367 1.00 0.00 H new ATOM 0 HB3 MET A 29 3.891 3.272 -2.306 1.00 0.00 H new ATOM 0 HG2 MET A 29 1.515 1.484 -1.697 1.00 0.00 H new ATOM 0 HG3 MET A 29 1.944 2.175 -3.250 1.00 0.00 H new ATOM 0 HE1 MET A 29 4.755 0.032 -4.606 1.00 0.00 H new ATOM 0 HE2 MET A 29 3.495 1.257 -4.885 1.00 0.00 H new ATOM 0 HE3 MET A 29 4.926 1.659 -3.906 1.00 0.00 H new ATOM 450 N LEU A 30 4.088 4.261 1.188 1.00 0.00 N ATOM 451 CA LEU A 30 4.773 5.376 1.833 1.00 0.00 C ATOM 452 C LEU A 30 6.077 4.916 2.478 1.00 0.00 C ATOM 453 O LEU A 30 7.112 5.568 2.344 1.00 0.00 O ATOM 454 CB LEU A 30 3.868 6.015 2.888 1.00 0.00 C ATOM 455 CG LEU A 30 2.421 6.272 2.464 1.00 0.00 C ATOM 456 CD1 LEU A 30 1.614 6.827 3.627 1.00 0.00 C ATOM 457 CD2 LEU A 30 2.374 7.224 1.277 1.00 0.00 C ATOM 0 H LEU A 30 3.138 4.099 1.522 1.00 0.00 H new ATOM 0 HA LEU A 30 5.009 6.116 1.068 1.00 0.00 H new ATOM 0 HB2 LEU A 30 3.859 5.372 3.768 1.00 0.00 H new ATOM 0 HB3 LEU A 30 4.311 6.964 3.191 1.00 0.00 H new ATOM 0 HG LEU A 30 1.978 5.323 2.161 1.00 0.00 H new ATOM 0 HD11 LEU A 30 0.587 7.003 3.306 1.00 0.00 H new ATOM 0 HD12 LEU A 30 1.619 6.110 4.448 1.00 0.00 H new ATOM 0 HD13 LEU A 30 2.056 7.766 3.961 1.00 0.00 H new ATOM 0 HD21 LEU A 30 1.337 7.395 0.989 1.00 0.00 H new ATOM 0 HD22 LEU A 30 2.836 8.172 1.553 1.00 0.00 H new ATOM 0 HD23 LEU A 30 2.916 6.787 0.438 1.00 0.00 H new ATOM 469 N VAL A 31 6.019 3.786 3.176 1.00 0.00 N ATOM 470 CA VAL A 31 7.195 3.236 3.839 1.00 0.00 C ATOM 471 C VAL A 31 8.385 3.177 2.887 1.00 0.00 C ATOM 472 O VAL A 31 9.538 3.174 3.317 1.00 0.00 O ATOM 473 CB VAL A 31 6.921 1.823 4.388 1.00 0.00 C ATOM 474 CG1 VAL A 31 5.633 1.806 5.198 1.00 0.00 C ATOM 475 CG2 VAL A 31 6.859 0.813 3.252 1.00 0.00 C ATOM 0 H VAL A 31 5.170 3.234 3.297 1.00 0.00 H new ATOM 0 HA VAL A 31 7.430 3.901 4.670 1.00 0.00 H new ATOM 0 HB VAL A 31 7.742 1.543 5.048 1.00 0.00 H new ATOM 0 HG11 VAL A 31 5.455 0.800 5.578 1.00 0.00 H new ATOM 0 HG12 VAL A 31 5.720 2.500 6.034 1.00 0.00 H new ATOM 0 HG13 VAL A 31 4.800 2.106 4.563 1.00 0.00 H new ATOM 0 HG21 VAL A 31 6.665 -0.180 3.658 1.00 0.00 H new ATOM 0 HG22 VAL A 31 6.059 1.087 2.565 1.00 0.00 H new ATOM 0 HG23 VAL A 31 7.809 0.807 2.718 1.00 0.00 H new ATOM 485 N HIS A 32 8.096 3.131 1.590 1.00 0.00 N ATOM 486 CA HIS A 32 9.143 3.073 0.576 1.00 0.00 C ATOM 487 C HIS A 32 9.520 4.474 0.104 1.00 0.00 C ATOM 488 O HIS A 32 10.646 4.926 0.307 1.00 0.00 O ATOM 489 CB HIS A 32 8.684 2.229 -0.613 1.00 0.00 C ATOM 490 CG HIS A 32 8.250 0.846 -0.234 1.00 0.00 C ATOM 491 ND1 HIS A 32 8.995 0.020 0.580 1.00 0.00 N ATOM 492 CD2 HIS A 32 7.138 0.147 -0.560 1.00 0.00 C ATOM 493 CE1 HIS A 32 8.362 -1.129 0.736 1.00 0.00 C ATOM 494 NE2 HIS A 32 7.231 -1.077 0.055 1.00 0.00 N ATOM 0 H HIS A 32 7.147 3.133 1.217 1.00 0.00 H new ATOM 0 HA HIS A 32 10.023 2.610 1.023 1.00 0.00 H new ATOM 0 HB2 HIS A 32 7.858 2.737 -1.111 1.00 0.00 H new ATOM 0 HB3 HIS A 32 9.498 2.161 -1.335 1.00 0.00 H new ATOM 0 HD1 HIS A 32 9.895 0.259 0.997 1.00 0.00 H new ATOM 0 HD2 HIS A 32 6.328 0.489 -1.187 1.00 0.00 H new ATOM 0 HE1 HIS A 32 8.710 -1.968 1.321 1.00 0.00 H new