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 12 CYS SG : rot 110:sc= -0.832 USER MOD Set 1.2: A 13 HIS : no HE2:sc= -1.58 K(o=-14,f=-16) USER MOD Set 1.3: A 15 CYS SG : rot 178:sc= -2.68 USER MOD Set 1.4: A 28 HIS : no HE2:sc= -1.91 K(o=-14,f=-19) USER MOD Set 1.5: A 29 MET CE :methyl -141:sc= -1.4 (180deg=-0.646) USER MOD Set 1.6: A 32 HIS : no HD1:sc= -5.46! C(o=-14!,f=-19!) USER MOD Single : A 10 TYR OH : rot 180:sc= -0.0161 USER MOD Single : A 18 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0198) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 ASN : amide:sc= -4.63! C(o=-4.6!,f=-8.3!) USER MOD ----------------------------------------------------------------- ATOM 85 N LEU A 9 -6.356 -8.649 -2.939 1.00 0.00 N ATOM 86 CA LEU A 9 -6.524 -8.224 -4.324 1.00 0.00 C ATOM 87 C LEU A 9 -5.417 -7.259 -4.736 1.00 0.00 C ATOM 88 O LEU A 9 -4.989 -7.245 -5.890 1.00 0.00 O ATOM 89 CB LEU A 9 -7.890 -7.562 -4.513 1.00 0.00 C ATOM 90 CG LEU A 9 -9.087 -8.509 -4.612 1.00 0.00 C ATOM 91 CD1 LEU A 9 -9.312 -9.224 -3.289 1.00 0.00 C ATOM 92 CD2 LEU A 9 -10.336 -7.747 -5.029 1.00 0.00 C ATOM 0 HA LEU A 9 -6.465 -9.108 -4.959 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -8.059 -6.880 -3.680 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -7.856 -6.956 -5.418 1.00 0.00 H new ATOM 0 HG LEU A 9 -8.872 -9.258 -5.374 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -10.168 -9.893 -3.378 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -8.424 -9.802 -3.032 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -9.506 -8.490 -2.507 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -11.178 -8.436 -5.094 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -10.555 -6.976 -4.291 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -10.171 -7.282 -6.001 1.00 0.00 H new ATOM 104 N TYR A 10 -4.956 -6.455 -3.784 1.00 0.00 N ATOM 105 CA TYR A 10 -3.899 -5.486 -4.047 1.00 0.00 C ATOM 106 C TYR A 10 -2.530 -6.066 -3.702 1.00 0.00 C ATOM 107 O TYR A 10 -2.393 -6.839 -2.754 1.00 0.00 O ATOM 108 CB TYR A 10 -4.140 -4.206 -3.246 1.00 0.00 C ATOM 109 CG TYR A 10 -5.512 -3.608 -3.458 1.00 0.00 C ATOM 110 CD1 TYR A 10 -6.595 -4.011 -2.686 1.00 0.00 C ATOM 111 CD2 TYR A 10 -5.727 -2.640 -4.432 1.00 0.00 C ATOM 112 CE1 TYR A 10 -7.850 -3.468 -2.877 1.00 0.00 C ATOM 113 CE2 TYR A 10 -6.979 -2.091 -4.629 1.00 0.00 C ATOM 114 CZ TYR A 10 -8.037 -2.508 -3.849 1.00 0.00 C ATOM 115 OH TYR A 10 -9.286 -1.964 -4.044 1.00 0.00 O ATOM 0 H TYR A 10 -5.298 -6.455 -2.823 1.00 0.00 H new ATOM 0 HA TYR A 10 -3.915 -5.249 -5.111 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -4.006 -4.420 -2.186 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -3.385 -3.469 -3.520 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -6.452 -4.762 -1.923 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -4.901 -2.312 -5.045 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -8.681 -3.793 -2.268 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -7.129 -1.339 -5.390 1.00 0.00 H new ATOM 0 HH TYR A 10 -9.245 -1.302 -4.765 1.00 0.00 H new ATOM 125 N ASP A 11 -1.521 -5.686 -4.478 1.00 0.00 N ATOM 126 CA ASP A 11 -0.162 -6.165 -4.254 1.00 0.00 C ATOM 127 C ASP A 11 0.854 -5.056 -4.509 1.00 0.00 C ATOM 128 O ASP A 11 0.744 -4.310 -5.482 1.00 0.00 O ATOM 129 CB ASP A 11 0.134 -7.362 -5.158 1.00 0.00 C ATOM 130 CG ASP A 11 0.366 -6.956 -6.600 1.00 0.00 C ATOM 131 OD1 ASP A 11 1.531 -6.683 -6.960 1.00 0.00 O ATOM 132 OD2 ASP A 11 -0.617 -6.911 -7.369 1.00 0.00 O ATOM 0 H ASP A 11 -1.618 -5.048 -5.268 1.00 0.00 H new ATOM 0 HA ASP A 11 -0.079 -6.476 -3.213 1.00 0.00 H new ATOM 0 HB2 ASP A 11 1.014 -7.886 -4.785 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -0.699 -8.064 -5.111 1.00 0.00 H new ATOM 137 N CYS A 12 1.842 -4.952 -3.626 1.00 0.00 N ATOM 138 CA CYS A 12 2.877 -3.933 -3.753 1.00 0.00 C ATOM 139 C CYS A 12 3.988 -4.401 -4.690 1.00 0.00 C ATOM 140 O CYS A 12 4.566 -5.471 -4.499 1.00 0.00 O ATOM 141 CB CYS A 12 3.461 -3.596 -2.380 1.00 0.00 C ATOM 142 SG CYS A 12 4.624 -2.194 -2.391 1.00 0.00 S ATOM 0 H CYS A 12 1.947 -5.561 -2.815 1.00 0.00 H new ATOM 0 HA CYS A 12 2.421 -3.038 -4.176 1.00 0.00 H new ATOM 0 HB2 CYS A 12 2.644 -3.371 -1.695 1.00 0.00 H new ATOM 0 HB3 CYS A 12 3.972 -4.475 -1.989 1.00 0.00 H new ATOM 0 HG CYS A 12 4.083 -1.177 -1.789 1.00 0.00 H new ATOM 147 N HIS A 13 4.280 -3.590 -5.702 1.00 0.00 N ATOM 148 CA HIS A 13 5.322 -3.920 -6.668 1.00 0.00 C ATOM 149 C HIS A 13 6.696 -3.506 -6.148 1.00 0.00 C ATOM 150 O HIS A 13 7.710 -3.707 -6.818 1.00 0.00 O ATOM 151 CB HIS A 13 5.043 -3.234 -8.005 1.00 0.00 C ATOM 152 CG HIS A 13 4.964 -1.741 -7.908 1.00 0.00 C ATOM 153 ND1 HIS A 13 5.928 -0.901 -8.422 1.00 0.00 N ATOM 154 CD2 HIS A 13 4.026 -0.939 -7.352 1.00 0.00 C ATOM 155 CE1 HIS A 13 5.588 0.353 -8.186 1.00 0.00 C ATOM 156 NE2 HIS A 13 4.437 0.358 -7.538 1.00 0.00 N ATOM 0 H HIS A 13 3.811 -2.701 -5.874 1.00 0.00 H new ATOM 0 HA HIS A 13 5.318 -5.000 -6.814 1.00 0.00 H new ATOM 0 HB2 HIS A 13 5.827 -3.503 -8.712 1.00 0.00 H new ATOM 0 HB3 HIS A 13 4.105 -3.614 -8.410 1.00 0.00 H new ATOM 0 HD1 HIS A 13 6.773 -1.201 -8.909 1.00 0.00 H new ATOM 0 HD2 HIS A 13 3.122 -1.260 -6.855 1.00 0.00 H new ATOM 0 HE1 HIS A 13 6.155 1.226 -8.474 1.00 0.00 H new ATOM 164 N ILE A 14 6.721 -2.928 -4.952 1.00 0.00 N ATOM 165 CA ILE A 14 7.970 -2.487 -4.344 1.00 0.00 C ATOM 166 C ILE A 14 8.633 -3.619 -3.568 1.00 0.00 C ATOM 167 O ILE A 14 9.766 -4.006 -3.858 1.00 0.00 O ATOM 168 CB ILE A 14 7.743 -1.294 -3.396 1.00 0.00 C ATOM 169 CG1 ILE A 14 6.987 -0.177 -4.118 1.00 0.00 C ATOM 170 CG2 ILE A 14 9.073 -0.782 -2.862 1.00 0.00 C ATOM 171 CD1 ILE A 14 7.838 0.585 -5.110 1.00 0.00 C ATOM 0 H ILE A 14 5.891 -2.754 -4.385 1.00 0.00 H new ATOM 0 HA ILE A 14 8.625 -2.175 -5.158 1.00 0.00 H new ATOM 0 HB ILE A 14 7.139 -1.629 -2.552 1.00 0.00 H new ATOM 0 HG12 ILE A 14 6.132 -0.606 -4.640 1.00 0.00 H new ATOM 0 HG13 ILE A 14 6.592 0.520 -3.379 1.00 0.00 H new ATOM 0 HG21 ILE A 14 8.897 0.061 -2.194 1.00 0.00 H new ATOM 0 HG22 ILE A 14 9.577 -1.579 -2.315 1.00 0.00 H new ATOM 0 HG23 ILE A 14 9.700 -0.460 -3.694 1.00 0.00 H new ATOM 0 HD11 ILE A 14 7.237 1.361 -5.584 1.00 0.00 H new ATOM 0 HD12 ILE A 14 8.679 1.044 -4.591 1.00 0.00 H new ATOM 0 HD13 ILE A 14 8.211 -0.100 -5.871 1.00 0.00 H new ATOM 183 N CYS A 15 7.920 -4.150 -2.580 1.00 0.00 N ATOM 184 CA CYS A 15 8.437 -5.240 -1.762 1.00 0.00 C ATOM 185 C CYS A 15 7.663 -6.529 -2.021 1.00 0.00 C ATOM 186 O CYS A 15 7.818 -7.513 -1.298 1.00 0.00 O ATOM 187 CB CYS A 15 8.359 -4.874 -0.279 1.00 0.00 C ATOM 188 SG CYS A 15 6.725 -4.270 0.253 1.00 0.00 S ATOM 0 H CYS A 15 6.981 -3.842 -2.327 1.00 0.00 H new ATOM 0 HA CYS A 15 9.480 -5.402 -2.035 1.00 0.00 H new ATOM 0 HB2 CYS A 15 8.622 -5.750 0.315 1.00 0.00 H new ATOM 0 HB3 CYS A 15 9.105 -4.108 -0.065 1.00 0.00 H new ATOM 0 HG CYS A 15 6.746 -4.028 1.530 1.00 0.00 H new ATOM 193 N GLU A 16 6.830 -6.515 -3.057 1.00 0.00 N ATOM 194 CA GLU A 16 6.032 -7.683 -3.410 1.00 0.00 C ATOM 195 C GLU A 16 5.037 -8.018 -2.302 1.00 0.00 C ATOM 196 O GLU A 16 4.685 -9.180 -2.100 1.00 0.00 O ATOM 197 CB GLU A 16 6.938 -8.886 -3.678 1.00 0.00 C ATOM 198 CG GLU A 16 7.436 -8.967 -5.111 1.00 0.00 C ATOM 199 CD GLU A 16 7.907 -10.358 -5.487 1.00 0.00 C ATOM 200 OE1 GLU A 16 7.069 -11.283 -5.512 1.00 0.00 O ATOM 201 OE2 GLU A 16 9.116 -10.522 -5.757 1.00 0.00 O ATOM 0 H GLU A 16 6.690 -5.709 -3.666 1.00 0.00 H new ATOM 0 HA GLU A 16 5.474 -7.449 -4.317 1.00 0.00 H new ATOM 0 HB2 GLU A 16 7.795 -8.841 -3.007 1.00 0.00 H new ATOM 0 HB3 GLU A 16 6.394 -9.800 -3.439 1.00 0.00 H new ATOM 0 HG2 GLU A 16 6.637 -8.663 -5.787 1.00 0.00 H new ATOM 0 HG3 GLU A 16 8.255 -8.261 -5.248 1.00 0.00 H new ATOM 208 N ARG A 17 4.590 -6.991 -1.587 1.00 0.00 N ATOM 209 CA ARG A 17 3.638 -7.176 -0.498 1.00 0.00 C ATOM 210 C ARG A 17 2.224 -7.368 -1.039 1.00 0.00 C ATOM 211 O ARG A 17 1.987 -7.255 -2.242 1.00 0.00 O ATOM 212 CB ARG A 17 3.674 -5.974 0.448 1.00 0.00 C ATOM 213 CG ARG A 17 4.625 -6.151 1.621 1.00 0.00 C ATOM 214 CD ARG A 17 3.936 -6.816 2.802 1.00 0.00 C ATOM 215 NE ARG A 17 4.866 -7.606 3.604 1.00 0.00 N ATOM 216 CZ ARG A 17 4.549 -8.151 4.773 1.00 0.00 C ATOM 217 NH1 ARG A 17 3.331 -7.993 5.273 1.00 0.00 N ATOM 218 NH2 ARG A 17 5.450 -8.857 5.444 1.00 0.00 N ATOM 0 H ARG A 17 4.871 -6.023 -1.742 1.00 0.00 H new ATOM 0 HA ARG A 17 3.923 -8.073 0.052 1.00 0.00 H new ATOM 0 HB2 ARG A 17 3.966 -5.088 -0.115 1.00 0.00 H new ATOM 0 HB3 ARG A 17 2.669 -5.792 0.830 1.00 0.00 H new ATOM 0 HG2 ARG A 17 5.479 -6.753 1.311 1.00 0.00 H new ATOM 0 HG3 ARG A 17 5.014 -5.179 1.925 1.00 0.00 H new ATOM 0 HD2 ARG A 17 3.474 -6.053 3.429 1.00 0.00 H new ATOM 0 HD3 ARG A 17 3.134 -7.459 2.439 1.00 0.00 H new ATOM 0 HE ARG A 17 5.811 -7.747 3.247 1.00 0.00 H new ATOM 0 HH11 ARG A 17 2.635 -7.452 4.760 1.00 0.00 H new ATOM 0 HH12 ARG A 17 3.090 -8.413 6.171 1.00 0.00 H new ATOM 0 HH21 ARG A 17 6.388 -8.982 5.062 1.00 0.00 H new ATOM 0 HH22 ARG A 17 5.205 -9.275 6.342 1.00 0.00 H new ATOM 232 N LYS A 18 1.288 -7.661 -0.142 1.00 0.00 N ATOM 233 CA LYS A 18 -0.103 -7.869 -0.528 1.00 0.00 C ATOM 234 C LYS A 18 -1.049 -7.362 0.556 1.00 0.00 C ATOM 235 O LYS A 18 -0.793 -7.533 1.748 1.00 0.00 O ATOM 236 CB LYS A 18 -0.363 -9.354 -0.793 1.00 0.00 C ATOM 237 CG LYS A 18 0.216 -9.847 -2.108 1.00 0.00 C ATOM 238 CD LYS A 18 -0.796 -9.743 -3.237 1.00 0.00 C ATOM 239 CE LYS A 18 -1.776 -10.907 -3.216 1.00 0.00 C ATOM 240 NZ LYS A 18 -1.167 -12.154 -3.755 1.00 0.00 N ATOM 0 H LYS A 18 1.468 -7.760 0.857 1.00 0.00 H new ATOM 0 HA LYS A 18 -0.290 -7.305 -1.442 1.00 0.00 H new ATOM 0 HB2 LYS A 18 0.060 -9.940 0.023 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -1.438 -9.532 -0.789 1.00 0.00 H new ATOM 0 HG2 LYS A 18 1.102 -9.264 -2.358 1.00 0.00 H new ATOM 0 HG3 LYS A 18 0.536 -10.883 -2.000 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -1.343 -8.804 -3.152 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -0.274 -9.722 -4.194 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -2.113 -11.080 -2.194 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -2.658 -10.650 -3.803 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -1.893 -12.896 -3.819 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -0.777 -11.969 -4.701 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -0.405 -12.470 -3.122 1.00 0.00 H new ATOM 254 N PHE A 19 -2.145 -6.739 0.134 1.00 0.00 N ATOM 255 CA PHE A 19 -3.130 -6.208 1.069 1.00 0.00 C ATOM 256 C PHE A 19 -4.546 -6.573 0.632 1.00 0.00 C ATOM 257 O PHE A 19 -4.741 -7.269 -0.365 1.00 0.00 O ATOM 258 CB PHE A 19 -2.993 -4.688 1.177 1.00 0.00 C ATOM 259 CG PHE A 19 -1.627 -4.237 1.608 1.00 0.00 C ATOM 260 CD1 PHE A 19 -0.626 -4.025 0.674 1.00 0.00 C ATOM 261 CD2 PHE A 19 -1.344 -4.026 2.948 1.00 0.00 C ATOM 262 CE1 PHE A 19 0.633 -3.612 1.069 1.00 0.00 C ATOM 263 CE2 PHE A 19 -0.087 -3.612 3.349 1.00 0.00 C ATOM 264 CZ PHE A 19 0.902 -3.404 2.408 1.00 0.00 C ATOM 0 H PHE A 19 -2.373 -6.590 -0.849 1.00 0.00 H new ATOM 0 HA PHE A 19 -2.944 -6.653 2.047 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -3.226 -4.241 0.211 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -3.731 -4.315 1.887 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -0.831 -4.184 -0.374 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -2.114 -4.187 3.688 1.00 0.00 H new ATOM 0 HE1 PHE A 19 1.405 -3.452 0.331 1.00 0.00 H new ATOM 0 HE2 PHE A 19 0.121 -3.452 4.397 1.00 0.00 H new ATOM 0 HZ PHE A 19 1.884 -3.079 2.718 1.00 0.00 H new ATOM 274 N LYS A 20 -5.531 -6.099 1.387 1.00 0.00 N ATOM 275 CA LYS A 20 -6.930 -6.373 1.080 1.00 0.00 C ATOM 276 C LYS A 20 -7.578 -5.181 0.383 1.00 0.00 C ATOM 277 O LYS A 20 -8.264 -5.338 -0.626 1.00 0.00 O ATOM 278 CB LYS A 20 -7.698 -6.709 2.360 1.00 0.00 C ATOM 279 CG LYS A 20 -7.356 -8.072 2.935 1.00 0.00 C ATOM 280 CD LYS A 20 -8.249 -9.159 2.361 1.00 0.00 C ATOM 281 CE LYS A 20 -8.451 -10.296 3.352 1.00 0.00 C ATOM 282 NZ LYS A 20 -9.462 -9.953 4.390 1.00 0.00 N ATOM 0 H LYS A 20 -5.386 -5.523 2.216 1.00 0.00 H new ATOM 0 HA LYS A 20 -6.967 -7.229 0.406 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -7.490 -5.945 3.109 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -8.767 -6.669 2.153 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -6.313 -8.306 2.722 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -7.462 -8.048 4.020 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -9.216 -8.733 2.092 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -7.806 -9.548 1.444 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -8.768 -11.192 2.818 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -7.502 -10.531 3.833 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -9.571 -10.753 5.046 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -9.147 -9.113 4.917 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -10.375 -9.753 3.933 1.00 0.00 H new ATOM 296 N ASN A 21 -7.355 -3.990 0.928 1.00 0.00 N ATOM 297 CA ASN A 21 -7.917 -2.771 0.357 1.00 0.00 C ATOM 298 C ASN A 21 -6.825 -1.910 -0.270 1.00 0.00 C ATOM 299 O ASN A 21 -5.694 -1.877 0.213 1.00 0.00 O ATOM 300 CB ASN A 21 -8.656 -1.973 1.434 1.00 0.00 C ATOM 301 CG ASN A 21 -7.820 -1.775 2.683 1.00 0.00 C ATOM 302 OD1 ASN A 21 -7.392 -0.662 2.988 1.00 0.00 O ATOM 303 ND2 ASN A 21 -7.582 -2.859 3.413 1.00 0.00 N ATOM 0 H ASN A 21 -6.789 -3.843 1.764 1.00 0.00 H new ATOM 0 HA ASN A 21 -8.622 -3.056 -0.423 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -8.939 -1.000 1.032 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -9.579 -2.490 1.696 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -7.024 -2.788 4.264 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -7.957 -3.762 3.122 1.00 0.00 H new ATOM 310 N GLU A 22 -7.173 -1.215 -1.349 1.00 0.00 N ATOM 311 CA GLU A 22 -6.222 -0.355 -2.042 1.00 0.00 C ATOM 312 C GLU A 22 -5.532 0.593 -1.064 1.00 0.00 C ATOM 313 O GLU A 22 -4.386 0.991 -1.272 1.00 0.00 O ATOM 314 CB GLU A 22 -6.930 0.449 -3.134 1.00 0.00 C ATOM 315 CG GLU A 22 -6.014 0.868 -4.272 1.00 0.00 C ATOM 316 CD GLU A 22 -6.666 1.866 -5.209 1.00 0.00 C ATOM 317 OE1 GLU A 22 -7.791 1.594 -5.678 1.00 0.00 O ATOM 318 OE2 GLU A 22 -6.051 2.921 -5.472 1.00 0.00 O ATOM 0 H GLU A 22 -8.106 -1.231 -1.761 1.00 0.00 H new ATOM 0 HA GLU A 22 -5.465 -0.990 -2.501 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -7.749 -0.146 -3.538 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -7.373 1.340 -2.688 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -5.104 1.304 -3.859 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -5.716 -0.015 -4.838 1.00 0.00 H new ATOM 325 N LEU A 23 -6.239 0.949 0.003 1.00 0.00 N ATOM 326 CA LEU A 23 -5.696 1.850 1.014 1.00 0.00 C ATOM 327 C LEU A 23 -4.538 1.197 1.760 1.00 0.00 C ATOM 328 O LEU A 23 -3.416 1.705 1.754 1.00 0.00 O ATOM 329 CB LEU A 23 -6.790 2.257 2.002 1.00 0.00 C ATOM 330 CG LEU A 23 -6.311 2.862 3.323 1.00 0.00 C ATOM 331 CD1 LEU A 23 -5.610 4.189 3.079 1.00 0.00 C ATOM 332 CD2 LEU A 23 -7.478 3.041 4.282 1.00 0.00 C ATOM 0 H LEU A 23 -7.189 0.628 0.190 1.00 0.00 H new ATOM 0 HA LEU A 23 -5.322 2.740 0.509 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -7.445 2.978 1.512 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -7.395 1.378 2.226 1.00 0.00 H new ATOM 0 HG LEU A 23 -5.596 2.175 3.777 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -5.276 4.604 4.030 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -4.749 4.032 2.430 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -6.302 4.884 2.602 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -7.118 3.472 5.216 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -8.217 3.707 3.836 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -7.936 2.072 4.482 1.00 0.00 H new ATOM 344 N ASP A 24 -4.816 0.066 2.400 1.00 0.00 N ATOM 345 CA ASP A 24 -3.797 -0.660 3.149 1.00 0.00 C ATOM 346 C ASP A 24 -2.514 -0.791 2.333 1.00 0.00 C ATOM 347 O ASP A 24 -1.413 -0.786 2.884 1.00 0.00 O ATOM 348 CB ASP A 24 -4.311 -2.045 3.541 1.00 0.00 C ATOM 349 CG ASP A 24 -5.009 -2.044 4.887 1.00 0.00 C ATOM 350 OD1 ASP A 24 -5.638 -1.021 5.228 1.00 0.00 O ATOM 351 OD2 ASP A 24 -4.926 -3.067 5.600 1.00 0.00 O ATOM 0 H ASP A 24 -5.739 -0.368 2.415 1.00 0.00 H new ATOM 0 HA ASP A 24 -3.575 -0.095 4.054 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -5.002 -2.403 2.777 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -3.476 -2.745 3.569 1.00 0.00 H new ATOM 356 N ARG A 25 -2.665 -0.911 1.018 1.00 0.00 N ATOM 357 CA ARG A 25 -1.519 -1.046 0.127 1.00 0.00 C ATOM 358 C ARG A 25 -0.977 0.322 -0.273 1.00 0.00 C ATOM 359 O ARG A 25 0.235 0.512 -0.388 1.00 0.00 O ATOM 360 CB ARG A 25 -1.910 -1.837 -1.123 1.00 0.00 C ATOM 361 CG ARG A 25 -0.718 -2.347 -1.918 1.00 0.00 C ATOM 362 CD ARG A 25 -0.275 -1.339 -2.966 1.00 0.00 C ATOM 363 NE ARG A 25 -1.331 -1.059 -3.936 1.00 0.00 N ATOM 364 CZ ARG A 25 -1.099 -0.614 -5.166 1.00 0.00 C ATOM 365 NH1 ARG A 25 0.144 -0.400 -5.574 1.00 0.00 N ATOM 366 NH2 ARG A 25 -2.112 -0.383 -5.991 1.00 0.00 N ATOM 0 H ARG A 25 -3.569 -0.917 0.546 1.00 0.00 H new ATOM 0 HA ARG A 25 -0.736 -1.585 0.661 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -2.529 -2.684 -0.828 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -2.522 -1.205 -1.766 1.00 0.00 H new ATOM 0 HG2 ARG A 25 0.110 -2.557 -1.240 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -0.979 -3.287 -2.403 1.00 0.00 H new ATOM 0 HD2 ARG A 25 0.022 -0.412 -2.475 1.00 0.00 H new ATOM 0 HD3 ARG A 25 0.604 -1.719 -3.486 1.00 0.00 H new ATOM 0 HE ARG A 25 -2.299 -1.214 -3.653 1.00 0.00 H new ATOM 0 HH11 ARG A 25 0.926 -0.577 -4.943 1.00 0.00 H new ATOM 0 HH12 ARG A 25 0.319 -0.058 -6.519 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -3.070 -0.547 -5.681 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -1.933 -0.041 -6.935 1.00 0.00 H new ATOM 380 N ASP A 26 -1.880 1.273 -0.484 1.00 0.00 N ATOM 381 CA ASP A 26 -1.493 2.624 -0.871 1.00 0.00 C ATOM 382 C ASP A 26 -0.658 3.284 0.222 1.00 0.00 C ATOM 383 O ASP A 26 0.518 3.588 0.020 1.00 0.00 O ATOM 384 CB ASP A 26 -2.733 3.470 -1.163 1.00 0.00 C ATOM 385 CG ASP A 26 -3.182 3.361 -2.607 1.00 0.00 C ATOM 386 OD1 ASP A 26 -2.320 3.464 -3.505 1.00 0.00 O ATOM 387 OD2 ASP A 26 -4.394 3.173 -2.838 1.00 0.00 O ATOM 0 H ASP A 26 -2.886 1.133 -0.393 1.00 0.00 H new ATOM 0 HA ASP A 26 -0.888 2.557 -1.775 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -3.546 3.156 -0.508 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -2.521 4.513 -0.929 1.00 0.00 H new ATOM 392 N ARG A 27 -1.273 3.503 1.379 1.00 0.00 N ATOM 393 CA ARG A 27 -0.588 4.128 2.504 1.00 0.00 C ATOM 394 C ARG A 27 0.726 3.413 2.805 1.00 0.00 C ATOM 395 O ARG A 27 1.700 4.035 3.230 1.00 0.00 O ATOM 396 CB ARG A 27 -1.483 4.118 3.744 1.00 0.00 C ATOM 397 CG ARG A 27 -1.746 2.726 4.294 1.00 0.00 C ATOM 398 CD ARG A 27 -2.275 2.780 5.719 1.00 0.00 C ATOM 399 NE ARG A 27 -1.888 1.602 6.491 1.00 0.00 N ATOM 400 CZ ARG A 27 -0.726 1.487 7.124 1.00 0.00 C ATOM 401 NH1 ARG A 27 0.159 2.473 7.077 1.00 0.00 N ATOM 402 NH2 ARG A 27 -0.448 0.384 7.807 1.00 0.00 N ATOM 0 H ARG A 27 -2.246 3.257 1.562 1.00 0.00 H new ATOM 0 HA ARG A 27 -0.366 5.160 2.234 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -1.019 4.725 4.521 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -2.435 4.588 3.498 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -2.466 2.212 3.657 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -0.825 2.144 4.269 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -1.898 3.676 6.212 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -3.362 2.860 5.700 1.00 0.00 H new ATOM 0 HE ARG A 27 -2.546 0.825 6.547 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -0.052 3.323 6.554 1.00 0.00 H new ATOM 0 HH12 ARG A 27 1.050 2.382 7.564 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -1.127 -0.376 7.846 1.00 0.00 H new ATOM 0 HH22 ARG A 27 0.445 0.296 8.293 1.00 0.00 H new ATOM 416 N HIS A 28 0.745 2.103 2.583 1.00 0.00 N ATOM 417 CA HIS A 28 1.940 1.303 2.830 1.00 0.00 C ATOM 418 C HIS A 28 3.092 1.758 1.941 1.00 0.00 C ATOM 419 O HIS A 28 4.169 2.099 2.430 1.00 0.00 O ATOM 420 CB HIS A 28 1.646 -0.178 2.588 1.00 0.00 C ATOM 421 CG HIS A 28 2.846 -0.963 2.154 1.00 0.00 C ATOM 422 ND1 HIS A 28 3.726 -1.545 3.042 1.00 0.00 N ATOM 423 CD2 HIS A 28 3.309 -1.262 0.918 1.00 0.00 C ATOM 424 CE1 HIS A 28 4.679 -2.166 2.371 1.00 0.00 C ATOM 425 NE2 HIS A 28 4.449 -2.011 1.080 1.00 0.00 N ATOM 0 H HIS A 28 -0.053 1.573 2.233 1.00 0.00 H new ATOM 0 HA HIS A 28 2.232 1.442 3.871 1.00 0.00 H new ATOM 0 HB2 HIS A 28 1.247 -0.615 3.503 1.00 0.00 H new ATOM 0 HB3 HIS A 28 0.870 -0.267 1.828 1.00 0.00 H new ATOM 0 HD1 HIS A 28 3.652 -1.502 4.058 1.00 0.00 H new ATOM 0 HD2 HIS A 28 2.865 -0.967 -0.021 1.00 0.00 H new ATOM 0 HE1 HIS A 28 5.506 -2.709 2.805 1.00 0.00 H new ATOM 433 N MET A 29 2.859 1.758 0.633 1.00 0.00 N ATOM 434 CA MET A 29 3.879 2.172 -0.325 1.00 0.00 C ATOM 435 C MET A 29 4.729 3.304 0.242 1.00 0.00 C ATOM 436 O MET A 29 5.909 3.434 -0.089 1.00 0.00 O ATOM 437 CB MET A 29 3.228 2.615 -1.637 1.00 0.00 C ATOM 438 CG MET A 29 2.372 1.538 -2.284 1.00 0.00 C ATOM 439 SD MET A 29 2.336 1.666 -4.082 1.00 0.00 S ATOM 440 CE MET A 29 3.977 1.080 -4.496 1.00 0.00 C ATOM 0 H MET A 29 1.974 1.476 0.212 1.00 0.00 H new ATOM 0 HA MET A 29 4.527 1.317 -0.520 1.00 0.00 H new ATOM 0 HB2 MET A 29 2.611 3.494 -1.449 1.00 0.00 H new ATOM 0 HB3 MET A 29 4.008 2.917 -2.336 1.00 0.00 H new ATOM 0 HG2 MET A 29 2.754 0.557 -2.001 1.00 0.00 H new ATOM 0 HG3 MET A 29 1.355 1.607 -1.898 1.00 0.00 H new ATOM 0 HE1 MET A 29 4.379 1.674 -5.317 1.00 0.00 H new ATOM 0 HE2 MET A 29 4.628 1.175 -3.627 1.00 0.00 H new ATOM 0 HE3 MET A 29 3.925 0.034 -4.797 1.00 0.00 H new ATOM 450 N LEU A 30 4.124 4.122 1.096 1.00 0.00 N ATOM 451 CA LEU A 30 4.827 5.244 1.709 1.00 0.00 C ATOM 452 C LEU A 30 6.105 4.776 2.398 1.00 0.00 C ATOM 453 O LEU A 30 7.176 5.349 2.196 1.00 0.00 O ATOM 454 CB LEU A 30 3.919 5.949 2.719 1.00 0.00 C ATOM 455 CG LEU A 30 2.541 6.368 2.204 1.00 0.00 C ATOM 456 CD1 LEU A 30 1.627 6.734 3.363 1.00 0.00 C ATOM 457 CD2 LEU A 30 2.666 7.533 1.233 1.00 0.00 C ATOM 0 H LEU A 30 3.149 4.030 1.380 1.00 0.00 H new ATOM 0 HA LEU A 30 5.098 5.946 0.920 1.00 0.00 H new ATOM 0 HB2 LEU A 30 3.780 5.289 3.575 1.00 0.00 H new ATOM 0 HB3 LEU A 30 4.435 6.838 3.083 1.00 0.00 H new ATOM 0 HG LEU A 30 2.101 5.524 1.673 1.00 0.00 H new ATOM 0 HD11 LEU A 30 0.651 7.030 2.978 1.00 0.00 H new ATOM 0 HD12 LEU A 30 1.512 5.873 4.021 1.00 0.00 H new ATOM 0 HD13 LEU A 30 2.062 7.562 3.922 1.00 0.00 H new ATOM 0 HD21 LEU A 30 1.676 7.818 0.877 1.00 0.00 H new ATOM 0 HD22 LEU A 30 3.127 8.381 1.739 1.00 0.00 H new ATOM 0 HD23 LEU A 30 3.285 7.236 0.386 1.00 0.00 H new ATOM 469 N VAL A 31 5.985 3.730 3.209 1.00 0.00 N ATOM 470 CA VAL A 31 7.131 3.183 3.925 1.00 0.00 C ATOM 471 C VAL A 31 8.373 3.164 3.041 1.00 0.00 C ATOM 472 O VAL A 31 9.501 3.200 3.534 1.00 0.00 O ATOM 473 CB VAL A 31 6.850 1.754 4.427 1.00 0.00 C ATOM 474 CG1 VAL A 31 5.539 1.708 5.198 1.00 0.00 C ATOM 475 CG2 VAL A 31 6.828 0.776 3.263 1.00 0.00 C ATOM 0 H VAL A 31 5.106 3.244 3.387 1.00 0.00 H new ATOM 0 HA VAL A 31 7.308 3.833 4.782 1.00 0.00 H new ATOM 0 HB VAL A 31 7.652 1.460 5.103 1.00 0.00 H new ATOM 0 HG11 VAL A 31 5.357 0.691 5.545 1.00 0.00 H new ATOM 0 HG12 VAL A 31 5.597 2.379 6.055 1.00 0.00 H new ATOM 0 HG13 VAL A 31 4.723 2.021 4.547 1.00 0.00 H new ATOM 0 HG21 VAL A 31 6.628 -0.229 3.636 1.00 0.00 H new ATOM 0 HG22 VAL A 31 6.046 1.064 2.560 1.00 0.00 H new ATOM 0 HG23 VAL A 31 7.794 0.790 2.758 1.00 0.00 H new ATOM 485 N HIS A 32 8.159 3.106 1.730 1.00 0.00 N ATOM 486 CA HIS A 32 9.262 3.083 0.775 1.00 0.00 C ATOM 487 C HIS A 32 9.730 4.499 0.452 1.00 0.00 C ATOM 488 O HIS A 32 10.929 4.770 0.403 1.00 0.00 O ATOM 489 CB HIS A 32 8.838 2.368 -0.508 1.00 0.00 C ATOM 490 CG HIS A 32 8.145 1.063 -0.266 1.00 0.00 C ATOM 491 ND1 HIS A 32 8.646 0.089 0.571 1.00 0.00 N ATOM 492 CD2 HIS A 32 6.981 0.574 -0.755 1.00 0.00 C ATOM 493 CE1 HIS A 32 7.822 -0.944 0.585 1.00 0.00 C ATOM 494 NE2 HIS A 32 6.803 -0.674 -0.211 1.00 0.00 N ATOM 0 H HIS A 32 7.232 3.074 1.305 1.00 0.00 H new ATOM 0 HA HIS A 32 10.091 2.540 1.228 1.00 0.00 H new ATOM 0 HB2 HIS A 32 8.176 3.021 -1.076 1.00 0.00 H new ATOM 0 HB3 HIS A 32 9.720 2.193 -1.125 1.00 0.00 H new ATOM 0 HD2 HIS A 32 6.316 1.073 -1.445 1.00 0.00 H new ATOM 0 HE1 HIS A 32 7.958 -1.854 1.151 1.00 0.00 H new ATOM 0 HE2 HIS A 32 6.012 -1.292 -0.392 1.00 0.00 H new