USER MOD reduce.3.24.130724 H: found=0, std=0, add=221, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 217 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 10 CYS SG : rot 160:sc= 1.53 USER MOD Set 1.2: A 13 CYS SG : rot -37:sc= -2.16! USER MOD Set 1.3: A 15 LYS NZ :NH3+ 163:sc= 0.489 (180deg=-0.911!) USER MOD Set 1.4: A 17 MET CE :methyl -157:sc=-0.00558 (180deg=-0.582) USER MOD Set 1.5: A 26 HIS : no HE2:sc= -0.275 K(o=-1.9,f=-2.6) USER MOD Set 1.6: A 29 LYS NZ :NH3+ -145:sc= 0.889 (180deg=-1.45!) USER MOD Set 1.7: A 30 CYS SG : rot 133:sc= -2.33! USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot -163:sc= -1.45! USER MOD Single : A 21 THR OG1 : rot 180:sc= 0.158 USER MOD Single : A 24 GLN : amide:sc= -0.332 X(o=-0.33,f=-0.32) USER MOD Single : A 25 GLN : amide:sc= -0.249 K(o=-0.25,f=-1.1) USER MOD Single : A 27 MET CE :methyl -127:sc= -0.104 (180deg=-0.33) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 100 N LEU A 7 4.184 -10.444 -0.251 1.00 0.00 N ATOM 101 CA LEU A 7 2.801 -10.197 0.118 1.00 0.00 C ATOM 102 C LEU A 7 2.144 -9.270 -0.898 1.00 0.00 C ATOM 103 O LEU A 7 2.740 -8.949 -1.927 1.00 0.00 O ATOM 104 CB LEU A 7 2.722 -9.591 1.520 1.00 0.00 C ATOM 105 CG LEU A 7 2.361 -10.568 2.643 1.00 0.00 C ATOM 106 CD1 LEU A 7 1.228 -11.491 2.218 1.00 0.00 C ATOM 107 CD2 LEU A 7 3.573 -11.383 3.059 1.00 0.00 C ATOM 0 HA LEU A 7 2.267 -11.147 0.122 1.00 0.00 H new ATOM 0 HB2 LEU A 7 3.684 -9.135 1.754 1.00 0.00 H new ATOM 0 HB3 LEU A 7 1.984 -8.789 1.509 1.00 0.00 H new ATOM 0 HG LEU A 7 2.026 -9.982 3.499 1.00 0.00 H new ATOM 0 HD11 LEU A 7 0.991 -12.175 3.033 1.00 0.00 H new ATOM 0 HD12 LEU A 7 0.347 -10.897 1.974 1.00 0.00 H new ATOM 0 HD13 LEU A 7 1.534 -12.063 1.342 1.00 0.00 H new ATOM 0 HD21 LEU A 7 3.293 -12.070 3.858 1.00 0.00 H new ATOM 0 HD22 LEU A 7 3.940 -11.951 2.204 1.00 0.00 H new ATOM 0 HD23 LEU A 7 4.357 -10.714 3.414 1.00 0.00 H new ATOM 119 N TYR A 8 0.903 -8.898 -0.641 1.00 0.00 N ATOM 120 CA TYR A 8 0.144 -8.084 -1.548 1.00 0.00 C ATOM 121 C TYR A 8 0.419 -6.607 -1.310 1.00 0.00 C ATOM 122 O TYR A 8 -0.104 -6.014 -0.372 1.00 0.00 O ATOM 123 CB TYR A 8 -1.323 -8.408 -1.347 1.00 0.00 C ATOM 124 CG TYR A 8 -1.681 -9.795 -1.824 1.00 0.00 C ATOM 125 CD1 TYR A 8 -2.083 -10.020 -3.133 1.00 0.00 C ATOM 126 CD2 TYR A 8 -1.588 -10.883 -0.968 1.00 0.00 C ATOM 127 CE1 TYR A 8 -2.384 -11.292 -3.576 1.00 0.00 C ATOM 128 CE2 TYR A 8 -1.890 -12.158 -1.402 1.00 0.00 C ATOM 129 CZ TYR A 8 -2.286 -12.357 -2.708 1.00 0.00 C ATOM 130 OH TYR A 8 -2.583 -13.627 -3.150 1.00 0.00 O ATOM 0 H TYR A 8 0.400 -9.157 0.207 1.00 0.00 H new ATOM 0 HA TYR A 8 0.433 -8.297 -2.577 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -1.570 -8.316 -0.289 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -1.930 -7.676 -1.881 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -2.162 -9.187 -3.816 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -1.274 -10.730 0.054 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -2.695 -11.451 -4.598 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -1.817 -12.995 -0.723 1.00 0.00 H new ATOM 0 HH TYR A 8 -2.463 -14.265 -2.416 1.00 0.00 H new ATOM 140 N LEU A 9 1.333 -6.060 -2.093 1.00 0.00 N ATOM 141 CA LEU A 9 1.776 -4.687 -1.912 1.00 0.00 C ATOM 142 C LEU A 9 0.764 -3.691 -2.475 1.00 0.00 C ATOM 143 O LEU A 9 0.382 -3.774 -3.646 1.00 0.00 O ATOM 144 CB LEU A 9 3.138 -4.492 -2.588 1.00 0.00 C ATOM 145 CG LEU A 9 3.851 -3.174 -2.272 1.00 0.00 C ATOM 146 CD1 LEU A 9 4.140 -3.057 -0.785 1.00 0.00 C ATOM 147 CD2 LEU A 9 5.141 -3.068 -3.069 1.00 0.00 C ATOM 0 H LEU A 9 1.786 -6.549 -2.865 1.00 0.00 H new ATOM 0 HA LEU A 9 1.866 -4.498 -0.842 1.00 0.00 H new ATOM 0 HB2 LEU A 9 3.790 -5.316 -2.296 1.00 0.00 H new ATOM 0 HB3 LEU A 9 3.001 -4.561 -3.667 1.00 0.00 H new ATOM 0 HG LEU A 9 3.192 -2.354 -2.557 1.00 0.00 H new ATOM 0 HD11 LEU A 9 4.647 -2.113 -0.586 1.00 0.00 H new ATOM 0 HD12 LEU A 9 3.203 -3.091 -0.229 1.00 0.00 H new ATOM 0 HD13 LEU A 9 4.778 -3.884 -0.472 1.00 0.00 H new ATOM 0 HD21 LEU A 9 5.637 -2.126 -2.834 1.00 0.00 H new ATOM 0 HD22 LEU A 9 5.798 -3.899 -2.810 1.00 0.00 H new ATOM 0 HD23 LEU A 9 4.914 -3.103 -4.135 1.00 0.00 H new ATOM 159 N CYS A 10 0.421 -2.695 -1.665 1.00 0.00 N ATOM 160 CA CYS A 10 -0.404 -1.602 -2.101 1.00 0.00 C ATOM 161 C CYS A 10 0.434 -0.683 -2.967 1.00 0.00 C ATOM 162 O CYS A 10 1.636 -0.533 -2.761 1.00 0.00 O ATOM 163 CB CYS A 10 -0.980 -0.841 -0.895 1.00 0.00 C ATOM 164 SG CYS A 10 -1.419 0.899 -1.226 1.00 0.00 S ATOM 0 H CYS A 10 0.713 -2.634 -0.690 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.246 -1.983 -2.679 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -1.869 -1.365 -0.544 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -0.252 -0.869 -0.084 1.00 0.00 H new ATOM 0 HG CYS A 10 -2.267 1.311 -0.330 1.00 0.00 H new ATOM 169 N GLU A 11 -0.190 -0.160 -3.983 1.00 0.00 N ATOM 170 CA GLU A 11 0.490 0.678 -4.956 1.00 0.00 C ATOM 171 C GLU A 11 0.254 2.156 -4.666 1.00 0.00 C ATOM 172 O GLU A 11 0.660 3.022 -5.442 1.00 0.00 O ATOM 173 CB GLU A 11 0.018 0.335 -6.370 1.00 0.00 C ATOM 174 CG GLU A 11 0.413 -1.062 -6.822 1.00 0.00 C ATOM 175 CD GLU A 11 -0.311 -1.504 -8.078 1.00 0.00 C ATOM 176 OE1 GLU A 11 -1.031 -0.681 -8.682 1.00 0.00 O ATOM 177 OE2 GLU A 11 -0.159 -2.683 -8.469 1.00 0.00 O ATOM 0 H GLU A 11 -1.184 -0.296 -4.169 1.00 0.00 H new ATOM 0 HA GLU A 11 1.560 0.484 -4.882 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -1.067 0.429 -6.415 1.00 0.00 H new ATOM 0 HB3 GLU A 11 0.430 1.064 -7.068 1.00 0.00 H new ATOM 0 HG2 GLU A 11 1.488 -1.090 -7.000 1.00 0.00 H new ATOM 0 HG3 GLU A 11 0.204 -1.770 -6.020 1.00 0.00 H new ATOM 184 N PHE A 12 -0.418 2.439 -3.559 1.00 0.00 N ATOM 185 CA PHE A 12 -0.726 3.814 -3.186 1.00 0.00 C ATOM 186 C PHE A 12 0.123 4.262 -1.998 1.00 0.00 C ATOM 187 O PHE A 12 0.741 5.329 -2.039 1.00 0.00 O ATOM 188 CB PHE A 12 -2.213 3.960 -2.857 1.00 0.00 C ATOM 189 CG PHE A 12 -3.128 3.337 -3.878 1.00 0.00 C ATOM 190 CD1 PHE A 12 -3.547 4.058 -4.986 1.00 0.00 C ATOM 191 CD2 PHE A 12 -3.577 2.034 -3.725 1.00 0.00 C ATOM 192 CE1 PHE A 12 -4.392 3.489 -5.921 1.00 0.00 C ATOM 193 CE2 PHE A 12 -4.421 1.462 -4.655 1.00 0.00 C ATOM 194 CZ PHE A 12 -4.830 2.190 -5.754 1.00 0.00 C ATOM 0 H PHE A 12 -0.760 1.736 -2.904 1.00 0.00 H new ATOM 0 HA PHE A 12 -0.490 4.454 -4.036 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -2.406 3.506 -1.885 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -2.453 5.019 -2.767 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -3.210 5.075 -5.120 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -3.262 1.459 -2.867 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -4.709 4.060 -6.781 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -4.761 0.446 -4.523 1.00 0.00 H new ATOM 0 HZ PHE A 12 -5.492 1.744 -6.482 1.00 0.00 H new ATOM 204 N CYS A 13 0.207 3.427 -0.964 1.00 0.00 N ATOM 205 CA CYS A 13 1.043 3.740 0.190 1.00 0.00 C ATOM 206 C CYS A 13 2.126 2.681 0.372 1.00 0.00 C ATOM 207 O CYS A 13 3.062 2.862 1.155 1.00 0.00 O ATOM 208 CB CYS A 13 0.200 3.881 1.467 1.00 0.00 C ATOM 209 SG CYS A 13 -0.513 2.325 2.100 1.00 0.00 S ATOM 0 H CYS A 13 -0.289 2.538 -0.902 1.00 0.00 H new ATOM 0 HA CYS A 13 1.526 4.699 0.003 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.821 4.322 2.247 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -0.612 4.582 1.272 1.00 0.00 H new ATOM 0 HG CYS A 13 -0.872 1.574 1.101 1.00 0.00 H new ATOM 214 N LEU A 14 2.011 1.606 -0.399 1.00 0.00 N ATOM 215 CA LEU A 14 2.991 0.524 -0.405 1.00 0.00 C ATOM 216 C LEU A 14 3.080 -0.175 0.952 1.00 0.00 C ATOM 217 O LEU A 14 4.105 -0.122 1.631 1.00 0.00 O ATOM 218 CB LEU A 14 4.367 1.038 -0.850 1.00 0.00 C ATOM 219 CG LEU A 14 4.406 1.655 -2.252 1.00 0.00 C ATOM 220 CD1 LEU A 14 5.344 2.852 -2.284 1.00 0.00 C ATOM 221 CD2 LEU A 14 4.828 0.614 -3.275 1.00 0.00 C ATOM 0 H LEU A 14 1.232 1.459 -1.041 1.00 0.00 H new ATOM 0 HA LEU A 14 2.651 -0.219 -1.127 1.00 0.00 H new ATOM 0 HB2 LEU A 14 4.709 1.783 -0.132 1.00 0.00 H new ATOM 0 HB3 LEU A 14 5.076 0.211 -0.814 1.00 0.00 H new ATOM 0 HG LEU A 14 3.404 2.002 -2.506 1.00 0.00 H new ATOM 0 HD11 LEU A 14 5.358 3.276 -3.288 1.00 0.00 H new ATOM 0 HD12 LEU A 14 4.997 3.605 -1.577 1.00 0.00 H new ATOM 0 HD13 LEU A 14 6.350 2.533 -2.011 1.00 0.00 H new ATOM 0 HD21 LEU A 14 4.851 1.067 -4.266 1.00 0.00 H new ATOM 0 HD22 LEU A 14 5.820 0.239 -3.024 1.00 0.00 H new ATOM 0 HD23 LEU A 14 4.116 -0.211 -3.270 1.00 0.00 H new ATOM 233 N LYS A 15 2.047 -0.946 1.268 1.00 0.00 N ATOM 234 CA LYS A 15 2.050 -1.805 2.448 1.00 0.00 C ATOM 235 C LYS A 15 1.793 -3.241 2.014 1.00 0.00 C ATOM 236 O LYS A 15 1.230 -3.467 0.945 1.00 0.00 O ATOM 237 CB LYS A 15 0.977 -1.379 3.451 1.00 0.00 C ATOM 238 CG LYS A 15 1.073 0.070 3.902 1.00 0.00 C ATOM 239 CD LYS A 15 2.437 0.397 4.490 1.00 0.00 C ATOM 240 CE LYS A 15 2.821 1.846 4.230 1.00 0.00 C ATOM 241 NZ LYS A 15 1.630 2.737 4.212 1.00 0.00 N ATOM 0 H LYS A 15 1.189 -0.995 0.719 1.00 0.00 H new ATOM 0 HA LYS A 15 3.021 -1.720 2.935 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -0.004 -1.543 3.005 1.00 0.00 H new ATOM 0 HB3 LYS A 15 1.041 -2.024 4.328 1.00 0.00 H new ATOM 0 HG2 LYS A 15 0.877 0.727 3.054 1.00 0.00 H new ATOM 0 HG3 LYS A 15 0.301 0.270 4.645 1.00 0.00 H new ATOM 0 HD2 LYS A 15 2.427 0.209 5.564 1.00 0.00 H new ATOM 0 HD3 LYS A 15 3.189 -0.263 4.058 1.00 0.00 H new ATOM 0 HE2 LYS A 15 3.515 2.182 5.000 1.00 0.00 H new ATOM 0 HE3 LYS A 15 3.344 1.918 3.276 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 1.934 3.725 4.322 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 1.128 2.628 3.308 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 0.994 2.482 4.994 1.00 0.00 H new ATOM 255 N TYR A 16 2.221 -4.203 2.815 1.00 0.00 N ATOM 256 CA TYR A 16 2.045 -5.601 2.463 1.00 0.00 C ATOM 257 C TYR A 16 0.804 -6.186 3.117 1.00 0.00 C ATOM 258 O TYR A 16 0.789 -6.472 4.314 1.00 0.00 O ATOM 259 CB TYR A 16 3.279 -6.401 2.854 1.00 0.00 C ATOM 260 CG TYR A 16 4.429 -6.194 1.903 1.00 0.00 C ATOM 261 CD1 TYR A 16 4.355 -6.634 0.588 1.00 0.00 C ATOM 262 CD2 TYR A 16 5.580 -5.543 2.315 1.00 0.00 C ATOM 263 CE1 TYR A 16 5.402 -6.431 -0.291 1.00 0.00 C ATOM 264 CE2 TYR A 16 6.631 -5.339 1.443 1.00 0.00 C ATOM 265 CZ TYR A 16 6.537 -5.784 0.143 1.00 0.00 C ATOM 266 OH TYR A 16 7.582 -5.570 -0.727 1.00 0.00 O ATOM 0 H TYR A 16 2.689 -4.043 3.707 1.00 0.00 H new ATOM 0 HA TYR A 16 1.911 -5.661 1.383 1.00 0.00 H new ATOM 0 HB2 TYR A 16 3.588 -6.116 3.860 1.00 0.00 H new ATOM 0 HB3 TYR A 16 3.025 -7.461 2.886 1.00 0.00 H new ATOM 0 HD1 TYR A 16 3.465 -7.143 0.247 1.00 0.00 H new ATOM 0 HD2 TYR A 16 5.657 -5.190 3.333 1.00 0.00 H new ATOM 0 HE1 TYR A 16 5.330 -6.778 -1.311 1.00 0.00 H new ATOM 0 HE2 TYR A 16 7.524 -4.832 1.779 1.00 0.00 H new ATOM 0 HH TYR A 16 8.305 -5.100 -0.261 1.00 0.00 H new ATOM 276 N MET A 17 -0.220 -6.395 2.309 1.00 0.00 N ATOM 277 CA MET A 17 -1.466 -6.984 2.778 1.00 0.00 C ATOM 278 C MET A 17 -1.366 -8.503 2.730 1.00 0.00 C ATOM 279 O MET A 17 -0.640 -9.051 1.901 1.00 0.00 O ATOM 280 CB MET A 17 -2.647 -6.498 1.929 1.00 0.00 C ATOM 281 CG MET A 17 -2.626 -5.003 1.642 1.00 0.00 C ATOM 282 SD MET A 17 -2.355 -4.005 3.119 1.00 0.00 S ATOM 283 CE MET A 17 -3.917 -4.224 3.964 1.00 0.00 C ATOM 0 H MET A 17 -0.214 -6.164 1.316 1.00 0.00 H new ATOM 0 HA MET A 17 -1.638 -6.671 3.808 1.00 0.00 H new ATOM 0 HB2 MET A 17 -2.649 -7.040 0.983 1.00 0.00 H new ATOM 0 HB3 MET A 17 -3.577 -6.747 2.441 1.00 0.00 H new ATOM 0 HG2 MET A 17 -1.841 -4.789 0.917 1.00 0.00 H new ATOM 0 HG3 MET A 17 -3.571 -4.714 1.183 1.00 0.00 H new ATOM 0 HE1 MET A 17 -4.080 -3.392 4.649 1.00 0.00 H new ATOM 0 HE2 MET A 17 -4.725 -4.255 3.233 1.00 0.00 H new ATOM 0 HE3 MET A 17 -3.899 -5.158 4.525 1.00 0.00 H new ATOM 293 N LYS A 18 -2.040 -9.173 3.657 1.00 0.00 N ATOM 294 CA LYS A 18 -1.944 -10.626 3.768 1.00 0.00 C ATOM 295 C LYS A 18 -2.819 -11.322 2.735 1.00 0.00 C ATOM 296 O LYS A 18 -2.449 -12.373 2.210 1.00 0.00 O ATOM 297 CB LYS A 18 -2.337 -11.086 5.177 1.00 0.00 C ATOM 298 CG LYS A 18 -1.619 -10.334 6.288 1.00 0.00 C ATOM 299 CD LYS A 18 -0.281 -10.969 6.630 1.00 0.00 C ATOM 300 CE LYS A 18 0.865 -9.997 6.412 1.00 0.00 C ATOM 301 NZ LYS A 18 2.071 -10.378 7.192 1.00 0.00 N ATOM 0 H LYS A 18 -2.658 -8.736 4.341 1.00 0.00 H new ATOM 0 HA LYS A 18 -0.907 -10.901 3.578 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -3.413 -10.963 5.303 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -2.125 -12.151 5.275 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -1.462 -9.299 5.983 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -2.249 -10.313 7.178 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -0.288 -11.299 7.669 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -0.130 -11.856 6.015 1.00 0.00 H new ATOM 0 HE2 LYS A 18 1.115 -9.962 5.352 1.00 0.00 H new ATOM 0 HE3 LYS A 18 0.549 -8.994 6.698 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 2.830 -9.690 7.016 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 1.840 -10.387 8.206 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 2.388 -11.325 6.901 1.00 0.00 H new ATOM 315 N SER A 19 -3.988 -10.763 2.476 1.00 0.00 N ATOM 316 CA SER A 19 -4.920 -11.358 1.532 1.00 0.00 C ATOM 317 C SER A 19 -5.216 -10.400 0.384 1.00 0.00 C ATOM 318 O SER A 19 -5.253 -9.182 0.573 1.00 0.00 O ATOM 319 CB SER A 19 -6.219 -11.740 2.245 1.00 0.00 C ATOM 320 OG SER A 19 -6.061 -11.700 3.654 1.00 0.00 O ATOM 0 H SER A 19 -4.315 -9.898 2.906 1.00 0.00 H new ATOM 0 HA SER A 19 -4.462 -12.257 1.119 1.00 0.00 H new ATOM 0 HB2 SER A 19 -7.015 -11.058 1.946 1.00 0.00 H new ATOM 0 HB3 SER A 19 -6.524 -12.741 1.939 1.00 0.00 H new ATOM 0 HG SER A 19 -6.792 -12.195 4.079 1.00 0.00 H new ATOM 326 N ARG A 20 -5.505 -10.962 -0.784 1.00 0.00 N ATOM 327 CA ARG A 20 -5.879 -10.178 -1.949 1.00 0.00 C ATOM 328 C ARG A 20 -7.206 -9.470 -1.707 1.00 0.00 C ATOM 329 O ARG A 20 -7.374 -8.307 -2.065 1.00 0.00 O ATOM 330 CB ARG A 20 -5.985 -11.085 -3.171 1.00 0.00 C ATOM 331 CG ARG A 20 -5.849 -10.351 -4.488 1.00 0.00 C ATOM 332 CD ARG A 20 -6.683 -11.006 -5.575 1.00 0.00 C ATOM 333 NE ARG A 20 -7.401 -10.023 -6.388 1.00 0.00 N ATOM 334 CZ ARG A 20 -8.696 -9.738 -6.249 1.00 0.00 C ATOM 335 NH1 ARG A 20 -9.425 -10.375 -5.336 1.00 0.00 N ATOM 336 NH2 ARG A 20 -9.263 -8.825 -7.027 1.00 0.00 N ATOM 0 H ARG A 20 -5.486 -11.969 -0.947 1.00 0.00 H new ATOM 0 HA ARG A 20 -5.111 -9.426 -2.128 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -5.213 -11.852 -3.111 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -6.946 -11.598 -3.149 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -6.161 -9.314 -4.363 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -4.802 -10.334 -4.791 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -6.036 -11.603 -6.217 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -7.399 -11.690 -5.119 1.00 0.00 H new ATOM 0 HE ARG A 20 -6.877 -9.524 -7.107 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -8.993 -11.082 -4.741 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -10.416 -10.156 -5.231 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -8.708 -8.340 -7.732 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -10.254 -8.608 -6.920 1.00 0.00 H new ATOM 350 N THR A 21 -8.113 -10.164 -1.033 1.00 0.00 N ATOM 351 CA THR A 21 -9.410 -9.611 -0.677 1.00 0.00 C ATOM 352 C THR A 21 -9.253 -8.359 0.184 1.00 0.00 C ATOM 353 O THR A 21 -9.839 -7.313 -0.099 1.00 0.00 O ATOM 354 CB THR A 21 -10.231 -10.660 0.095 1.00 0.00 C ATOM 355 OG1 THR A 21 -9.341 -11.669 0.605 1.00 0.00 O ATOM 356 CG2 THR A 21 -11.272 -11.301 -0.806 1.00 0.00 C ATOM 0 H THR A 21 -7.970 -11.124 -0.719 1.00 0.00 H new ATOM 0 HA THR A 21 -9.928 -9.340 -1.597 1.00 0.00 H new ATOM 0 HB THR A 21 -10.750 -10.168 0.918 1.00 0.00 H new ATOM 0 HG1 THR A 21 -9.856 -12.340 1.100 1.00 0.00 H new ATOM 0 HG21 THR A 21 -11.840 -12.039 -0.239 1.00 0.00 H new ATOM 0 HG22 THR A 21 -11.949 -10.534 -1.183 1.00 0.00 H new ATOM 0 HG23 THR A 21 -10.776 -11.791 -1.644 1.00 0.00 H new ATOM 364 N ILE A 22 -8.412 -8.468 1.206 1.00 0.00 N ATOM 365 CA ILE A 22 -8.143 -7.354 2.099 1.00 0.00 C ATOM 366 C ILE A 22 -7.432 -6.225 1.355 1.00 0.00 C ATOM 367 O ILE A 22 -7.716 -5.048 1.584 1.00 0.00 O ATOM 368 CB ILE A 22 -7.305 -7.811 3.316 1.00 0.00 C ATOM 369 CG1 ILE A 22 -8.227 -8.348 4.412 1.00 0.00 C ATOM 370 CG2 ILE A 22 -6.449 -6.677 3.858 1.00 0.00 C ATOM 371 CD1 ILE A 22 -7.576 -9.387 5.292 1.00 0.00 C ATOM 0 H ILE A 22 -7.904 -9.322 1.435 1.00 0.00 H new ATOM 0 HA ILE A 22 -9.099 -6.978 2.465 1.00 0.00 H new ATOM 0 HB ILE A 22 -6.635 -8.605 2.987 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -8.563 -7.517 5.032 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -9.115 -8.780 3.950 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -5.873 -7.032 4.713 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -5.768 -6.331 3.080 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -7.091 -5.854 4.170 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -8.288 -9.723 6.046 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -7.265 -10.236 4.683 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -6.705 -8.954 5.783 1.00 0.00 H new ATOM 382 N LEU A 23 -6.564 -6.594 0.417 1.00 0.00 N ATOM 383 CA LEU A 23 -5.865 -5.617 -0.407 1.00 0.00 C ATOM 384 C LEU A 23 -6.860 -4.831 -1.255 1.00 0.00 C ATOM 385 O LEU A 23 -6.756 -3.613 -1.369 1.00 0.00 O ATOM 386 CB LEU A 23 -4.831 -6.311 -1.302 1.00 0.00 C ATOM 387 CG LEU A 23 -4.237 -5.441 -2.416 1.00 0.00 C ATOM 388 CD1 LEU A 23 -3.305 -4.384 -1.838 1.00 0.00 C ATOM 389 CD2 LEU A 23 -3.507 -6.304 -3.431 1.00 0.00 C ATOM 0 H LEU A 23 -6.329 -7.565 0.210 1.00 0.00 H new ATOM 0 HA LEU A 23 -5.341 -4.922 0.249 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -4.017 -6.674 -0.674 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -5.297 -7.185 -1.756 1.00 0.00 H new ATOM 0 HG LEU A 23 -5.054 -4.929 -2.924 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -2.895 -3.779 -2.647 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -3.861 -3.745 -1.152 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -2.491 -4.871 -1.301 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -3.091 -5.671 -4.215 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -2.701 -6.845 -2.936 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -4.205 -7.016 -3.872 1.00 0.00 H new ATOM 401 N GLN A 24 -7.865 -5.525 -1.775 1.00 0.00 N ATOM 402 CA GLN A 24 -8.918 -4.889 -2.558 1.00 0.00 C ATOM 403 C GLN A 24 -9.680 -3.876 -1.707 1.00 0.00 C ATOM 404 O GLN A 24 -9.916 -2.747 -2.135 1.00 0.00 O ATOM 405 CB GLN A 24 -9.885 -5.935 -3.116 1.00 0.00 C ATOM 406 CG GLN A 24 -9.270 -6.832 -4.179 1.00 0.00 C ATOM 407 CD GLN A 24 -8.526 -6.057 -5.250 1.00 0.00 C ATOM 408 OE1 GLN A 24 -7.363 -6.336 -5.543 1.00 0.00 O ATOM 409 NE2 GLN A 24 -9.195 -5.090 -5.855 1.00 0.00 N ATOM 0 H GLN A 24 -7.973 -6.534 -1.668 1.00 0.00 H new ATOM 0 HA GLN A 24 -8.450 -4.367 -3.393 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -10.248 -6.555 -2.296 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -10.751 -5.427 -3.539 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -8.584 -7.533 -3.703 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -10.057 -7.424 -4.647 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -10.158 -4.889 -5.584 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -8.748 -4.545 -6.593 1.00 0.00 H new ATOM 418 N GLN A 25 -9.991 -4.264 -0.475 1.00 0.00 N ATOM 419 CA GLN A 25 -10.659 -3.373 0.468 1.00 0.00 C ATOM 420 C GLN A 25 -9.768 -2.176 0.791 1.00 0.00 C ATOM 421 O GLN A 25 -10.223 -1.031 0.822 1.00 0.00 O ATOM 422 CB GLN A 25 -11.005 -4.131 1.750 1.00 0.00 C ATOM 423 CG GLN A 25 -12.184 -5.075 1.603 1.00 0.00 C ATOM 424 CD GLN A 25 -11.953 -6.415 2.270 1.00 0.00 C ATOM 425 OE1 GLN A 25 -11.303 -6.506 3.313 1.00 0.00 O ATOM 426 NE2 GLN A 25 -12.488 -7.466 1.669 1.00 0.00 N ATOM 0 H GLN A 25 -9.790 -5.193 -0.105 1.00 0.00 H new ATOM 0 HA GLN A 25 -11.580 -3.009 0.012 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -10.133 -4.701 2.071 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -11.224 -3.411 2.539 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -13.071 -4.609 2.032 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -12.387 -5.232 0.544 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -13.019 -7.345 0.807 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -12.369 -8.397 2.068 1.00 0.00 H new ATOM 435 N HIS A 26 -8.483 -2.452 0.973 1.00 0.00 N ATOM 436 CA HIS A 26 -7.499 -1.418 1.253 1.00 0.00 C ATOM 437 C HIS A 26 -7.383 -0.455 0.071 1.00 0.00 C ATOM 438 O HIS A 26 -7.193 0.747 0.254 1.00 0.00 O ATOM 439 CB HIS A 26 -6.134 -2.059 1.567 1.00 0.00 C ATOM 440 CG HIS A 26 -5.028 -1.068 1.794 1.00 0.00 C ATOM 441 ND1 HIS A 26 -4.526 -0.734 3.042 1.00 0.00 N ATOM 442 CD2 HIS A 26 -4.351 -0.300 0.897 1.00 0.00 C ATOM 443 CE1 HIS A 26 -3.583 0.212 2.864 1.00 0.00 C ATOM 444 NE2 HIS A 26 -3.455 0.495 1.588 1.00 0.00 N ATOM 0 H HIS A 26 -8.096 -3.395 0.931 1.00 0.00 H new ATOM 0 HA HIS A 26 -7.825 -0.850 2.124 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -6.234 -2.685 2.454 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -5.855 -2.716 0.743 1.00 0.00 H new ATOM 0 HD1 HIS A 26 -4.818 -1.132 3.934 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -4.490 -0.310 -0.174 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -3.013 0.672 3.658 1.00 0.00 H new ATOM 452 N MET A 27 -7.494 -0.993 -1.135 1.00 0.00 N ATOM 453 CA MET A 27 -7.355 -0.204 -2.353 1.00 0.00 C ATOM 454 C MET A 27 -8.498 0.789 -2.500 1.00 0.00 C ATOM 455 O MET A 27 -8.358 1.811 -3.170 1.00 0.00 O ATOM 456 CB MET A 27 -7.285 -1.117 -3.576 1.00 0.00 C ATOM 457 CG MET A 27 -5.899 -1.681 -3.823 1.00 0.00 C ATOM 458 SD MET A 27 -5.714 -2.375 -5.477 1.00 0.00 S ATOM 459 CE MET A 27 -4.012 -2.925 -5.402 1.00 0.00 C ATOM 0 H MET A 27 -7.682 -1.982 -1.298 1.00 0.00 H new ATOM 0 HA MET A 27 -6.425 0.360 -2.281 1.00 0.00 H new ATOM 0 HB2 MET A 27 -7.987 -1.940 -3.447 1.00 0.00 H new ATOM 0 HB3 MET A 27 -7.605 -0.560 -4.456 1.00 0.00 H new ATOM 0 HG2 MET A 27 -5.160 -0.893 -3.679 1.00 0.00 H new ATOM 0 HG3 MET A 27 -5.689 -2.454 -3.084 1.00 0.00 H new ATOM 0 HE1 MET A 27 -3.459 -2.514 -6.247 1.00 0.00 H new ATOM 0 HE2 MET A 27 -3.560 -2.583 -4.471 1.00 0.00 H new ATOM 0 HE3 MET A 27 -3.979 -4.014 -5.443 1.00 0.00 H new ATOM 469 N LYS A 28 -9.590 0.538 -1.791 1.00 0.00 N ATOM 470 CA LYS A 28 -10.695 1.478 -1.749 1.00 0.00 C ATOM 471 C LYS A 28 -10.348 2.628 -0.815 1.00 0.00 C ATOM 472 O LYS A 28 -10.530 3.795 -1.154 1.00 0.00 O ATOM 473 CB LYS A 28 -11.974 0.786 -1.276 1.00 0.00 C ATOM 474 CG LYS A 28 -12.883 0.347 -2.411 1.00 0.00 C ATOM 475 CD LYS A 28 -12.615 -1.095 -2.809 1.00 0.00 C ATOM 476 CE LYS A 28 -13.090 -1.381 -4.223 1.00 0.00 C ATOM 477 NZ LYS A 28 -14.573 -1.463 -4.308 1.00 0.00 N ATOM 0 H LYS A 28 -9.732 -0.308 -1.239 1.00 0.00 H new ATOM 0 HA LYS A 28 -10.867 1.865 -2.753 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -11.706 -0.085 -0.678 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -12.524 1.464 -0.623 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -13.924 0.455 -2.108 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -12.733 0.998 -3.272 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -11.547 -1.301 -2.734 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -13.119 -1.765 -2.113 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -12.732 -0.598 -4.891 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -12.655 -2.319 -4.569 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -14.854 -1.659 -5.290 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -14.914 -2.227 -3.691 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -14.989 -0.560 -4.003 1.00 0.00 H new ATOM 491 N LYS A 29 -9.769 2.278 0.328 1.00 0.00 N ATOM 492 CA LYS A 29 -9.331 3.256 1.315 1.00 0.00 C ATOM 493 C LYS A 29 -8.225 4.140 0.751 1.00 0.00 C ATOM 494 O LYS A 29 -8.228 5.357 0.928 1.00 0.00 O ATOM 495 CB LYS A 29 -8.843 2.533 2.579 1.00 0.00 C ATOM 496 CG LYS A 29 -8.048 3.411 3.540 1.00 0.00 C ATOM 497 CD LYS A 29 -6.554 3.130 3.453 1.00 0.00 C ATOM 498 CE LYS A 29 -5.737 4.360 3.812 1.00 0.00 C ATOM 499 NZ LYS A 29 -4.882 4.816 2.682 1.00 0.00 N ATOM 0 H LYS A 29 -9.591 1.310 0.596 1.00 0.00 H new ATOM 0 HA LYS A 29 -10.176 3.895 1.570 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -9.706 2.127 3.107 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -8.224 1.687 2.282 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -8.235 4.461 3.313 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -8.392 3.239 4.560 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -6.296 2.311 4.125 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -6.301 2.805 2.444 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -6.408 5.167 4.106 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -5.109 4.138 4.674 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -3.987 5.194 3.054 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -4.683 4.013 2.051 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -5.377 5.560 2.150 1.00 0.00 H new ATOM 513 N CYS A 30 -7.269 3.508 0.092 1.00 0.00 N ATOM 514 CA CYS A 30 -6.133 4.202 -0.479 1.00 0.00 C ATOM 515 C CYS A 30 -6.497 4.800 -1.838 1.00 0.00 C ATOM 516 O CYS A 30 -5.696 5.501 -2.462 1.00 0.00 O ATOM 517 CB CYS A 30 -4.969 3.223 -0.612 1.00 0.00 C ATOM 518 SG CYS A 30 -3.457 3.720 0.274 1.00 0.00 S ATOM 0 H CYS A 30 -7.261 2.500 -0.061 1.00 0.00 H new ATOM 0 HA CYS A 30 -5.840 5.023 0.176 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -5.287 2.248 -0.243 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -4.732 3.102 -1.669 1.00 0.00 H new ATOM 0 HG CYS A 30 -3.004 2.712 0.958 1.00 0.00 H new