USER MOD reduce.3.24.130724 H: found=0, std=0, add=221, rem=0, adj=11 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 151:sc= 1.97 USER MOD Set 1.2: A 13 CYS SG : rot -44:sc= 0.424 USER MOD Set 1.3: A 17 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 1.4: A 26 HIS : no HE2:sc= -0.561 K(o=0.036,f=-0.68) USER MOD Set 1.5: A 30 CYS SG : rot 132:sc= -1.8! USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.0285) 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 180:sc= -0.0523 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0.155 USER MOD Single : A 24 GLN : amide:sc= -0.159 X(o=-0.16,f=-0.16) USER MOD Single : A 25 GLN : amide:sc= 0.953 K(o=0.95,f=0) USER MOD Single : A 27 MET CE :methyl -171:sc= 0 (180deg=-0.0128) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 LYS NZ :NH3+ 167:sc= -0.897! (180deg=-1.89!) USER MOD ----------------------------------------------------------------- ATOM 100 N LEU A 7 3.998 -9.942 -0.389 1.00 0.00 N ATOM 101 CA LEU A 7 2.549 -10.054 -0.277 1.00 0.00 C ATOM 102 C LEU A 7 1.851 -9.286 -1.393 1.00 0.00 C ATOM 103 O LEU A 7 2.468 -8.896 -2.388 1.00 0.00 O ATOM 104 CB LEU A 7 2.083 -9.498 1.075 1.00 0.00 C ATOM 105 CG LEU A 7 1.941 -10.508 2.216 1.00 0.00 C ATOM 106 CD1 LEU A 7 0.986 -11.628 1.835 1.00 0.00 C ATOM 107 CD2 LEU A 7 3.295 -11.068 2.607 1.00 0.00 C ATOM 0 HA LEU A 7 2.289 -11.109 -0.358 1.00 0.00 H new ATOM 0 HB2 LEU A 7 2.787 -8.727 1.388 1.00 0.00 H new ATOM 0 HB3 LEU A 7 1.119 -9.010 0.929 1.00 0.00 H new ATOM 0 HG LEU A 7 1.524 -9.987 3.078 1.00 0.00 H new ATOM 0 HD11 LEU A 7 0.903 -12.332 2.663 1.00 0.00 H new ATOM 0 HD12 LEU A 7 0.004 -11.210 1.614 1.00 0.00 H new ATOM 0 HD13 LEU A 7 1.366 -12.146 0.955 1.00 0.00 H new ATOM 0 HD21 LEU A 7 3.172 -11.784 3.420 1.00 0.00 H new ATOM 0 HD22 LEU A 7 3.744 -11.567 1.748 1.00 0.00 H new ATOM 0 HD23 LEU A 7 3.944 -10.256 2.934 1.00 0.00 H new ATOM 119 N TYR A 8 0.593 -8.969 -1.157 1.00 0.00 N ATOM 120 CA TYR A 8 -0.171 -8.146 -2.074 1.00 0.00 C ATOM 121 C TYR A 8 0.097 -6.684 -1.763 1.00 0.00 C ATOM 122 O TYR A 8 -0.317 -6.175 -0.718 1.00 0.00 O ATOM 123 CB TYR A 8 -1.662 -8.471 -1.963 1.00 0.00 C ATOM 124 CG TYR A 8 -1.942 -9.954 -1.888 1.00 0.00 C ATOM 125 CD1 TYR A 8 -1.869 -10.632 -0.679 1.00 0.00 C ATOM 126 CD2 TYR A 8 -2.254 -10.682 -3.030 1.00 0.00 C ATOM 127 CE1 TYR A 8 -2.096 -11.987 -0.605 1.00 0.00 C ATOM 128 CE2 TYR A 8 -2.489 -12.042 -2.962 1.00 0.00 C ATOM 129 CZ TYR A 8 -2.407 -12.687 -1.747 1.00 0.00 C ATOM 130 OH TYR A 8 -2.625 -14.042 -1.675 1.00 0.00 O ATOM 0 H TYR A 8 0.075 -9.271 -0.332 1.00 0.00 H new ATOM 0 HA TYR A 8 0.135 -8.352 -3.100 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -2.068 -7.985 -1.076 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -2.184 -8.052 -2.823 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -1.629 -10.085 0.221 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -2.314 -10.178 -3.983 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -2.030 -12.498 0.344 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -2.735 -12.596 -3.856 1.00 0.00 H new ATOM 0 HH TYR A 8 -2.835 -14.387 -2.568 1.00 0.00 H new ATOM 140 N LEU A 9 0.958 -6.081 -2.565 1.00 0.00 N ATOM 141 CA LEU A 9 1.443 -4.741 -2.290 1.00 0.00 C ATOM 142 C LEU A 9 0.437 -3.686 -2.725 1.00 0.00 C ATOM 143 O LEU A 9 -0.175 -3.789 -3.789 1.00 0.00 O ATOM 144 CB LEU A 9 2.784 -4.502 -2.991 1.00 0.00 C ATOM 145 CG LEU A 9 3.505 -3.212 -2.591 1.00 0.00 C ATOM 146 CD1 LEU A 9 3.772 -3.193 -1.099 1.00 0.00 C ATOM 147 CD2 LEU A 9 4.807 -3.071 -3.359 1.00 0.00 C ATOM 0 H LEU A 9 1.336 -6.501 -3.414 1.00 0.00 H new ATOM 0 HA LEU A 9 1.582 -4.656 -1.212 1.00 0.00 H new ATOM 0 HB2 LEU A 9 3.441 -5.347 -2.783 1.00 0.00 H new ATOM 0 HB3 LEU A 9 2.616 -4.487 -4.068 1.00 0.00 H new ATOM 0 HG LEU A 9 2.861 -2.368 -2.839 1.00 0.00 H new ATOM 0 HD11 LEU A 9 4.285 -2.269 -0.833 1.00 0.00 H new ATOM 0 HD12 LEU A 9 2.827 -3.252 -0.559 1.00 0.00 H new ATOM 0 HD13 LEU A 9 4.397 -4.045 -0.830 1.00 0.00 H new ATOM 0 HD21 LEU A 9 5.306 -2.149 -3.062 1.00 0.00 H new ATOM 0 HD22 LEU A 9 5.453 -3.921 -3.139 1.00 0.00 H new ATOM 0 HD23 LEU A 9 4.597 -3.042 -4.428 1.00 0.00 H new ATOM 159 N CYS A 10 0.356 -2.627 -1.940 1.00 0.00 N ATOM 160 CA CYS A 10 -0.446 -1.486 -2.265 1.00 0.00 C ATOM 161 C CYS A 10 0.367 -0.559 -3.156 1.00 0.00 C ATOM 162 O CYS A 10 1.586 -0.697 -3.278 1.00 0.00 O ATOM 163 CB CYS A 10 -0.873 -0.790 -0.968 1.00 0.00 C ATOM 164 SG CYS A 10 -1.637 0.850 -1.156 1.00 0.00 S ATOM 0 H CYS A 10 0.854 -2.545 -1.053 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.347 -1.781 -2.803 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -1.576 -1.439 -0.446 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.003 -0.689 -0.328 1.00 0.00 H new ATOM 0 HG CYS A 10 -2.475 1.052 -0.183 1.00 0.00 H new ATOM 169 N GLU A 11 -0.320 0.326 -3.813 1.00 0.00 N ATOM 170 CA GLU A 11 0.304 1.249 -4.747 1.00 0.00 C ATOM 171 C GLU A 11 0.265 2.671 -4.212 1.00 0.00 C ATOM 172 O GLU A 11 0.878 3.575 -4.778 1.00 0.00 O ATOM 173 CB GLU A 11 -0.400 1.189 -6.107 1.00 0.00 C ATOM 174 CG GLU A 11 -0.546 -0.218 -6.661 1.00 0.00 C ATOM 175 CD GLU A 11 0.497 -0.544 -7.707 1.00 0.00 C ATOM 176 OE1 GLU A 11 0.792 0.327 -8.554 1.00 0.00 O ATOM 177 OE2 GLU A 11 1.024 -1.673 -7.696 1.00 0.00 O ATOM 0 H GLU A 11 -1.330 0.439 -3.725 1.00 0.00 H new ATOM 0 HA GLU A 11 1.345 0.951 -4.869 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -1.389 1.637 -6.013 1.00 0.00 H new ATOM 0 HB3 GLU A 11 0.158 1.795 -6.821 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -0.472 -0.935 -5.844 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -1.539 -0.332 -7.096 1.00 0.00 H new ATOM 184 N PHE A 12 -0.496 2.875 -3.150 1.00 0.00 N ATOM 185 CA PHE A 12 -0.678 4.209 -2.600 1.00 0.00 C ATOM 186 C PHE A 12 0.198 4.421 -1.372 1.00 0.00 C ATOM 187 O PHE A 12 0.897 5.431 -1.270 1.00 0.00 O ATOM 188 CB PHE A 12 -2.150 4.442 -2.255 1.00 0.00 C ATOM 189 CG PHE A 12 -3.087 4.138 -3.393 1.00 0.00 C ATOM 190 CD1 PHE A 12 -3.336 5.084 -4.374 1.00 0.00 C ATOM 191 CD2 PHE A 12 -3.711 2.904 -3.484 1.00 0.00 C ATOM 192 CE1 PHE A 12 -4.192 4.805 -5.423 1.00 0.00 C ATOM 193 CE2 PHE A 12 -4.568 2.619 -4.530 1.00 0.00 C ATOM 194 CZ PHE A 12 -4.806 3.570 -5.501 1.00 0.00 C ATOM 0 H PHE A 12 -0.996 2.138 -2.653 1.00 0.00 H new ATOM 0 HA PHE A 12 -0.375 4.933 -3.356 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -2.417 3.822 -1.399 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -2.284 5.480 -1.951 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -2.856 6.050 -4.319 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -3.525 2.156 -2.728 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -4.380 5.551 -6.180 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -5.050 1.654 -4.587 1.00 0.00 H new ATOM 0 HZ PHE A 12 -5.472 3.349 -6.322 1.00 0.00 H new ATOM 204 N CYS A 13 0.213 3.448 -0.472 1.00 0.00 N ATOM 205 CA CYS A 13 1.059 3.534 0.708 1.00 0.00 C ATOM 206 C CYS A 13 2.165 2.491 0.645 1.00 0.00 C ATOM 207 O CYS A 13 3.172 2.593 1.349 1.00 0.00 O ATOM 208 CB CYS A 13 0.233 3.366 1.987 1.00 0.00 C ATOM 209 SG CYS A 13 -0.416 1.687 2.252 1.00 0.00 S ATOM 0 H CYS A 13 -0.346 2.597 -0.536 1.00 0.00 H new ATOM 0 HA CYS A 13 1.515 4.524 0.729 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.850 3.642 2.842 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -0.603 4.065 1.959 1.00 0.00 H new ATOM 0 HG CYS A 13 -0.897 1.226 1.136 1.00 0.00 H new ATOM 214 N LEU A 14 1.970 1.509 -0.231 1.00 0.00 N ATOM 215 CA LEU A 14 2.937 0.440 -0.452 1.00 0.00 C ATOM 216 C LEU A 14 3.130 -0.412 0.798 1.00 0.00 C ATOM 217 O LEU A 14 4.255 -0.772 1.153 1.00 0.00 O ATOM 218 CB LEU A 14 4.274 1.006 -0.929 1.00 0.00 C ATOM 219 CG LEU A 14 4.202 1.808 -2.226 1.00 0.00 C ATOM 220 CD1 LEU A 14 5.065 3.052 -2.131 1.00 0.00 C ATOM 221 CD2 LEU A 14 4.625 0.952 -3.407 1.00 0.00 C ATOM 0 H LEU A 14 1.133 1.433 -0.809 1.00 0.00 H new ATOM 0 HA LEU A 14 2.536 -0.206 -1.233 1.00 0.00 H new ATOM 0 HB2 LEU A 14 4.683 1.644 -0.146 1.00 0.00 H new ATOM 0 HB3 LEU A 14 4.974 0.182 -1.066 1.00 0.00 H new ATOM 0 HG LEU A 14 3.169 2.119 -2.381 1.00 0.00 H new ATOM 0 HD11 LEU A 14 5.001 3.611 -3.064 1.00 0.00 H new ATOM 0 HD12 LEU A 14 4.714 3.676 -1.309 1.00 0.00 H new ATOM 0 HD13 LEU A 14 6.101 2.764 -1.951 1.00 0.00 H new ATOM 0 HD21 LEU A 14 4.567 1.541 -4.322 1.00 0.00 H new ATOM 0 HD22 LEU A 14 5.649 0.610 -3.260 1.00 0.00 H new ATOM 0 HD23 LEU A 14 3.963 0.090 -3.488 1.00 0.00 H new ATOM 233 N LYS A 15 2.023 -0.842 1.380 1.00 0.00 N ATOM 234 CA LYS A 15 2.056 -1.792 2.480 1.00 0.00 C ATOM 235 C LYS A 15 1.664 -3.169 1.963 1.00 0.00 C ATOM 236 O LYS A 15 0.904 -3.275 0.999 1.00 0.00 O ATOM 237 CB LYS A 15 1.104 -1.361 3.599 1.00 0.00 C ATOM 238 CG LYS A 15 1.648 -0.234 4.460 1.00 0.00 C ATOM 239 CD LYS A 15 2.073 -0.729 5.835 1.00 0.00 C ATOM 240 CE LYS A 15 2.440 0.427 6.753 1.00 0.00 C ATOM 241 NZ LYS A 15 3.622 1.178 6.254 1.00 0.00 N ATOM 0 H LYS A 15 1.086 -0.547 1.107 1.00 0.00 H new ATOM 0 HA LYS A 15 3.066 -1.826 2.889 1.00 0.00 H new ATOM 0 HB2 LYS A 15 0.158 -1.046 3.159 1.00 0.00 H new ATOM 0 HB3 LYS A 15 0.890 -2.221 4.234 1.00 0.00 H new ATOM 0 HG2 LYS A 15 2.500 0.227 3.960 1.00 0.00 H new ATOM 0 HG3 LYS A 15 0.887 0.539 4.571 1.00 0.00 H new ATOM 0 HD2 LYS A 15 1.264 -1.307 6.281 1.00 0.00 H new ATOM 0 HD3 LYS A 15 2.926 -1.400 5.734 1.00 0.00 H new ATOM 0 HE2 LYS A 15 1.590 1.104 6.841 1.00 0.00 H new ATOM 0 HE3 LYS A 15 2.648 0.045 7.752 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 3.881 1.914 6.941 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 4.421 0.524 6.129 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 3.392 1.621 5.342 1.00 0.00 H new ATOM 255 N TYR A 16 2.215 -4.214 2.560 1.00 0.00 N ATOM 256 CA TYR A 16 1.936 -5.565 2.117 1.00 0.00 C ATOM 257 C TYR A 16 0.725 -6.128 2.849 1.00 0.00 C ATOM 258 O TYR A 16 0.769 -6.371 4.059 1.00 0.00 O ATOM 259 CB TYR A 16 3.160 -6.459 2.339 1.00 0.00 C ATOM 260 CG TYR A 16 4.244 -6.269 1.298 1.00 0.00 C ATOM 261 CD1 TYR A 16 4.046 -6.663 -0.020 1.00 0.00 C ATOM 262 CD2 TYR A 16 5.464 -5.699 1.635 1.00 0.00 C ATOM 263 CE1 TYR A 16 5.035 -6.493 -0.972 1.00 0.00 C ATOM 264 CE2 TYR A 16 6.456 -5.524 0.688 1.00 0.00 C ATOM 265 CZ TYR A 16 6.239 -5.926 -0.612 1.00 0.00 C ATOM 266 OH TYR A 16 7.227 -5.746 -1.556 1.00 0.00 O ATOM 0 H TYR A 16 2.856 -4.150 3.351 1.00 0.00 H new ATOM 0 HA TYR A 16 1.711 -5.541 1.051 1.00 0.00 H new ATOM 0 HB2 TYR A 16 3.575 -6.254 3.326 1.00 0.00 H new ATOM 0 HB3 TYR A 16 2.843 -7.502 2.336 1.00 0.00 H new ATOM 0 HD1 TYR A 16 3.105 -7.109 -0.305 1.00 0.00 H new ATOM 0 HD2 TYR A 16 5.641 -5.387 2.654 1.00 0.00 H new ATOM 0 HE1 TYR A 16 4.865 -6.803 -1.992 1.00 0.00 H new ATOM 0 HE2 TYR A 16 7.398 -5.074 0.966 1.00 0.00 H new ATOM 0 HH TYR A 16 8.010 -5.333 -1.135 1.00 0.00 H new ATOM 276 N MET A 17 -0.361 -6.317 2.116 1.00 0.00 N ATOM 277 CA MET A 17 -1.575 -6.877 2.686 1.00 0.00 C ATOM 278 C MET A 17 -1.497 -8.394 2.665 1.00 0.00 C ATOM 279 O MET A 17 -0.953 -8.977 1.727 1.00 0.00 O ATOM 280 CB MET A 17 -2.803 -6.382 1.931 1.00 0.00 C ATOM 281 CG MET A 17 -3.097 -4.912 2.175 1.00 0.00 C ATOM 282 SD MET A 17 -3.374 -4.528 3.916 1.00 0.00 S ATOM 283 CE MET A 17 -2.038 -3.373 4.222 1.00 0.00 C ATOM 0 H MET A 17 -0.426 -6.090 1.124 1.00 0.00 H new ATOM 0 HA MET A 17 -1.668 -6.546 3.720 1.00 0.00 H new ATOM 0 HB2 MET A 17 -2.656 -6.545 0.863 1.00 0.00 H new ATOM 0 HB3 MET A 17 -3.669 -6.974 2.228 1.00 0.00 H new ATOM 0 HG2 MET A 17 -2.264 -4.314 1.805 1.00 0.00 H new ATOM 0 HG3 MET A 17 -3.977 -4.623 1.600 1.00 0.00 H new ATOM 0 HE1 MET A 17 -2.074 -3.042 5.260 1.00 0.00 H new ATOM 0 HE2 MET A 17 -1.083 -3.862 4.029 1.00 0.00 H new ATOM 0 HE3 MET A 17 -2.144 -2.511 3.563 1.00 0.00 H new ATOM 293 N LYS A 18 -1.907 -9.013 3.762 1.00 0.00 N ATOM 294 CA LYS A 18 -1.713 -10.449 3.948 1.00 0.00 C ATOM 295 C LYS A 18 -2.751 -11.275 3.194 1.00 0.00 C ATOM 296 O LYS A 18 -2.628 -12.499 3.102 1.00 0.00 O ATOM 297 CB LYS A 18 -1.747 -10.797 5.438 1.00 0.00 C ATOM 298 CG LYS A 18 -0.791 -9.965 6.284 1.00 0.00 C ATOM 299 CD LYS A 18 0.227 -10.839 6.999 1.00 0.00 C ATOM 300 CE LYS A 18 1.450 -11.098 6.134 1.00 0.00 C ATOM 301 NZ LYS A 18 2.481 -11.891 6.852 1.00 0.00 N ATOM 0 H LYS A 18 -2.376 -8.546 4.538 1.00 0.00 H new ATOM 0 HA LYS A 18 -0.736 -10.700 3.536 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -2.762 -10.659 5.811 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -1.503 -11.852 5.561 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -0.273 -9.247 5.649 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -1.358 -9.391 7.017 1.00 0.00 H new ATOM 0 HD2 LYS A 18 0.533 -10.357 7.927 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -0.235 -11.788 7.270 1.00 0.00 H new ATOM 0 HE2 LYS A 18 1.149 -11.628 5.230 1.00 0.00 H new ATOM 0 HE3 LYS A 18 1.879 -10.147 5.818 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 3.298 -12.045 6.227 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 2.787 -11.374 7.701 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 2.081 -12.809 7.131 1.00 0.00 H new ATOM 315 N SER A 19 -3.757 -10.614 2.644 1.00 0.00 N ATOM 316 CA SER A 19 -4.789 -11.302 1.880 1.00 0.00 C ATOM 317 C SER A 19 -5.277 -10.433 0.725 1.00 0.00 C ATOM 318 O SER A 19 -5.327 -9.206 0.837 1.00 0.00 O ATOM 319 CB SER A 19 -5.961 -11.678 2.788 1.00 0.00 C ATOM 320 OG SER A 19 -5.504 -12.242 4.007 1.00 0.00 O ATOM 0 H SER A 19 -3.882 -9.604 2.711 1.00 0.00 H new ATOM 0 HA SER A 19 -4.357 -12.213 1.467 1.00 0.00 H new ATOM 0 HB2 SER A 19 -6.562 -10.793 2.996 1.00 0.00 H new ATOM 0 HB3 SER A 19 -6.608 -12.389 2.275 1.00 0.00 H new ATOM 0 HG SER A 19 -6.273 -12.472 4.570 1.00 0.00 H new ATOM 326 N ARG A 20 -5.640 -11.079 -0.377 1.00 0.00 N ATOM 327 CA ARG A 20 -6.130 -10.381 -1.557 1.00 0.00 C ATOM 328 C ARG A 20 -7.447 -9.682 -1.254 1.00 0.00 C ATOM 329 O ARG A 20 -7.660 -8.543 -1.656 1.00 0.00 O ATOM 330 CB ARG A 20 -6.308 -11.359 -2.716 1.00 0.00 C ATOM 331 CG ARG A 20 -6.085 -10.725 -4.077 1.00 0.00 C ATOM 332 CD ARG A 20 -6.770 -11.515 -5.181 1.00 0.00 C ATOM 333 NE ARG A 20 -8.162 -11.829 -4.855 1.00 0.00 N ATOM 334 CZ ARG A 20 -9.205 -11.093 -5.239 1.00 0.00 C ATOM 335 NH1 ARG A 20 -9.029 -10.015 -5.995 1.00 0.00 N ATOM 336 NH2 ARG A 20 -10.432 -11.440 -4.867 1.00 0.00 N ATOM 0 H ARG A 20 -5.603 -12.093 -0.477 1.00 0.00 H new ATOM 0 HA ARG A 20 -5.395 -9.629 -1.842 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -5.613 -12.189 -2.592 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -7.314 -11.777 -2.678 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -6.465 -9.704 -4.070 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -5.016 -10.666 -4.281 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -6.736 -10.944 -6.109 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -6.222 -12.441 -5.356 1.00 0.00 H new ATOM 0 HE ARG A 20 -8.346 -12.664 -4.299 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -8.090 -9.744 -6.287 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -9.833 -9.458 -6.284 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -10.575 -12.268 -4.289 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -11.232 -10.878 -5.160 1.00 0.00 H new ATOM 350 N THR A 21 -8.292 -10.350 -0.481 1.00 0.00 N ATOM 351 CA THR A 21 -9.564 -9.792 -0.054 1.00 0.00 C ATOM 352 C THR A 21 -9.362 -8.497 0.726 1.00 0.00 C ATOM 353 O THR A 21 -10.101 -7.526 0.556 1.00 0.00 O ATOM 354 CB THR A 21 -10.297 -10.806 0.831 1.00 0.00 C ATOM 355 OG1 THR A 21 -9.367 -11.818 1.255 1.00 0.00 O ATOM 356 CG2 THR A 21 -11.442 -11.453 0.074 1.00 0.00 C ATOM 0 H THR A 21 -8.114 -11.292 -0.134 1.00 0.00 H new ATOM 0 HA THR A 21 -10.156 -9.572 -0.943 1.00 0.00 H new ATOM 0 HB THR A 21 -10.707 -10.287 1.697 1.00 0.00 H new ATOM 0 HG1 THR A 21 -9.829 -12.469 1.823 1.00 0.00 H new ATOM 0 HG21 THR A 21 -11.948 -12.169 0.722 1.00 0.00 H new ATOM 0 HG22 THR A 21 -12.149 -10.686 -0.241 1.00 0.00 H new ATOM 0 HG23 THR A 21 -11.052 -11.970 -0.803 1.00 0.00 H new ATOM 364 N ILE A 22 -8.316 -8.477 1.543 1.00 0.00 N ATOM 365 CA ILE A 22 -7.972 -7.304 2.322 1.00 0.00 C ATOM 366 C ILE A 22 -7.413 -6.208 1.416 1.00 0.00 C ATOM 367 O ILE A 22 -7.840 -5.060 1.492 1.00 0.00 O ATOM 368 CB ILE A 22 -6.953 -7.656 3.428 1.00 0.00 C ATOM 369 CG1 ILE A 22 -7.655 -8.391 4.574 1.00 0.00 C ATOM 370 CG2 ILE A 22 -6.252 -6.409 3.941 1.00 0.00 C ATOM 371 CD1 ILE A 22 -6.715 -9.186 5.453 1.00 0.00 C ATOM 0 H ILE A 22 -7.689 -9.270 1.681 1.00 0.00 H new ATOM 0 HA ILE A 22 -8.880 -6.936 2.799 1.00 0.00 H new ATOM 0 HB ILE A 22 -6.195 -8.312 3.001 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -8.186 -7.664 5.189 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -8.405 -9.064 4.157 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -5.540 -6.686 4.719 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -5.723 -5.925 3.120 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -6.990 -5.720 4.353 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -7.284 -9.679 6.242 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -6.203 -9.937 4.852 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -5.980 -8.516 5.900 1.00 0.00 H new ATOM 382 N LEU A 23 -6.496 -6.586 0.530 1.00 0.00 N ATOM 383 CA LEU A 23 -5.880 -5.644 -0.404 1.00 0.00 C ATOM 384 C LEU A 23 -6.932 -4.993 -1.303 1.00 0.00 C ATOM 385 O LEU A 23 -6.856 -3.796 -1.593 1.00 0.00 O ATOM 386 CB LEU A 23 -4.832 -6.371 -1.255 1.00 0.00 C ATOM 387 CG LEU A 23 -3.628 -5.539 -1.729 1.00 0.00 C ATOM 388 CD1 LEU A 23 -3.562 -5.529 -3.243 1.00 0.00 C ATOM 389 CD2 LEU A 23 -3.672 -4.112 -1.196 1.00 0.00 C ATOM 0 H LEU A 23 -6.160 -7.545 0.438 1.00 0.00 H new ATOM 0 HA LEU A 23 -5.395 -4.855 0.171 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -4.456 -7.218 -0.681 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -5.331 -6.779 -2.134 1.00 0.00 H new ATOM 0 HG LEU A 23 -2.729 -6.010 -1.330 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -2.706 -4.937 -3.566 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -3.456 -6.550 -3.609 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -4.477 -5.093 -3.644 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -2.803 -3.562 -1.556 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -4.581 -3.622 -1.544 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -3.664 -4.130 -0.106 1.00 0.00 H new ATOM 401 N GLN A 24 -7.921 -5.778 -1.717 1.00 0.00 N ATOM 402 CA GLN A 24 -8.996 -5.281 -2.572 1.00 0.00 C ATOM 403 C GLN A 24 -9.762 -4.153 -1.885 1.00 0.00 C ATOM 404 O GLN A 24 -10.036 -3.115 -2.485 1.00 0.00 O ATOM 405 CB GLN A 24 -9.951 -6.417 -2.937 1.00 0.00 C ATOM 406 CG GLN A 24 -9.554 -7.163 -4.200 1.00 0.00 C ATOM 407 CD GLN A 24 -9.666 -6.307 -5.448 1.00 0.00 C ATOM 408 OE1 GLN A 24 -10.729 -5.769 -5.751 1.00 0.00 O ATOM 409 NE2 GLN A 24 -8.574 -6.179 -6.184 1.00 0.00 N ATOM 0 H GLN A 24 -8.001 -6.765 -1.474 1.00 0.00 H new ATOM 0 HA GLN A 24 -8.549 -4.886 -3.484 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -9.997 -7.123 -2.107 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -10.954 -6.010 -3.065 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -8.528 -7.518 -4.099 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -10.187 -8.043 -4.311 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -7.710 -6.641 -5.900 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -8.596 -5.618 -7.036 1.00 0.00 H new ATOM 418 N GLN A 25 -10.059 -4.337 -0.606 1.00 0.00 N ATOM 419 CA GLN A 25 -10.728 -3.305 0.175 1.00 0.00 C ATOM 420 C GLN A 25 -9.757 -2.172 0.494 1.00 0.00 C ATOM 421 O GLN A 25 -10.124 -0.994 0.484 1.00 0.00 O ATOM 422 CB GLN A 25 -11.276 -3.895 1.475 1.00 0.00 C ATOM 423 CG GLN A 25 -12.458 -4.829 1.275 1.00 0.00 C ATOM 424 CD GLN A 25 -12.715 -5.700 2.491 1.00 0.00 C ATOM 425 OE1 GLN A 25 -13.505 -5.346 3.367 1.00 0.00 O ATOM 426 NE2 GLN A 25 -12.045 -6.838 2.559 1.00 0.00 N ATOM 0 H GLN A 25 -9.848 -5.190 -0.088 1.00 0.00 H new ATOM 0 HA GLN A 25 -11.556 -2.910 -0.413 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -10.478 -4.438 1.981 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -11.576 -3.081 2.134 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -13.350 -4.241 1.056 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -12.274 -5.464 0.408 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -11.400 -7.095 1.812 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -12.174 -7.459 3.358 1.00 0.00 H new ATOM 435 N HIS A 26 -8.524 -2.551 0.801 1.00 0.00 N ATOM 436 CA HIS A 26 -7.488 -1.604 1.179 1.00 0.00 C ATOM 437 C HIS A 26 -7.241 -0.574 0.078 1.00 0.00 C ATOM 438 O HIS A 26 -7.290 0.630 0.330 1.00 0.00 O ATOM 439 CB HIS A 26 -6.179 -2.340 1.508 1.00 0.00 C ATOM 440 CG HIS A 26 -5.046 -1.408 1.808 1.00 0.00 C ATOM 441 ND1 HIS A 26 -4.636 -1.081 3.087 1.00 0.00 N ATOM 442 CD2 HIS A 26 -4.312 -0.634 0.967 1.00 0.00 C ATOM 443 CE1 HIS A 26 -3.697 -0.126 2.980 1.00 0.00 C ATOM 444 NE2 HIS A 26 -3.482 0.164 1.719 1.00 0.00 N ATOM 0 H HIS A 26 -8.215 -3.523 0.795 1.00 0.00 H new ATOM 0 HA HIS A 26 -7.836 -1.076 2.067 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -6.341 -2.994 2.365 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -5.905 -2.978 0.667 1.00 0.00 H new ATOM 0 HD1 HIS A 26 -4.983 -1.490 3.954 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -4.370 -0.644 -0.111 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -3.191 0.337 3.814 1.00 0.00 H new ATOM 452 N MET A 27 -6.891 -1.049 -1.113 1.00 0.00 N ATOM 453 CA MET A 27 -6.510 -0.157 -2.209 1.00 0.00 C ATOM 454 C MET A 27 -7.650 0.777 -2.582 1.00 0.00 C ATOM 455 O MET A 27 -7.423 1.890 -3.055 1.00 0.00 O ATOM 456 CB MET A 27 -6.072 -0.962 -3.434 1.00 0.00 C ATOM 457 CG MET A 27 -4.580 -1.252 -3.465 1.00 0.00 C ATOM 458 SD MET A 27 -3.830 -0.896 -5.068 1.00 0.00 S ATOM 459 CE MET A 27 -3.065 -2.475 -5.435 1.00 0.00 C ATOM 0 H MET A 27 -6.862 -2.042 -1.346 1.00 0.00 H new ATOM 0 HA MET A 27 -5.671 0.447 -1.864 1.00 0.00 H new ATOM 0 HB2 MET A 27 -6.618 -1.905 -3.454 1.00 0.00 H new ATOM 0 HB3 MET A 27 -6.347 -0.415 -4.336 1.00 0.00 H new ATOM 0 HG2 MET A 27 -4.083 -0.659 -2.697 1.00 0.00 H new ATOM 0 HG3 MET A 27 -4.413 -2.300 -3.216 1.00 0.00 H new ATOM 0 HE1 MET A 27 -2.428 -2.375 -6.314 1.00 0.00 H new ATOM 0 HE2 MET A 27 -2.463 -2.794 -4.584 1.00 0.00 H new ATOM 0 HE3 MET A 27 -3.839 -3.217 -5.631 1.00 0.00 H new ATOM 469 N LYS A 28 -8.870 0.346 -2.305 1.00 0.00 N ATOM 470 CA LYS A 28 -10.046 1.154 -2.577 1.00 0.00 C ATOM 471 C LYS A 28 -10.151 2.313 -1.590 1.00 0.00 C ATOM 472 O LYS A 28 -10.679 3.369 -1.921 1.00 0.00 O ATOM 473 CB LYS A 28 -11.303 0.286 -2.522 1.00 0.00 C ATOM 474 CG LYS A 28 -11.805 -0.145 -3.892 1.00 0.00 C ATOM 475 CD LYS A 28 -10.756 -0.944 -4.652 1.00 0.00 C ATOM 476 CE LYS A 28 -10.378 -0.266 -5.958 1.00 0.00 C ATOM 477 NZ LYS A 28 -9.757 -1.217 -6.914 1.00 0.00 N ATOM 0 H LYS A 28 -9.071 -0.564 -1.890 1.00 0.00 H new ATOM 0 HA LYS A 28 -9.952 1.574 -3.579 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -11.096 -0.602 -1.924 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -12.093 0.837 -2.011 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -12.707 -0.746 -3.776 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -12.082 0.736 -4.472 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -9.867 -1.062 -4.032 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -11.137 -1.944 -4.857 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -11.267 0.174 -6.409 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -9.685 0.551 -5.756 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -9.513 -0.717 -7.793 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -8.895 -1.618 -6.494 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -10.427 -1.983 -7.127 1.00 0.00 H new ATOM 491 N LYS A 29 -9.612 2.125 -0.394 1.00 0.00 N ATOM 492 CA LYS A 29 -9.631 3.173 0.616 1.00 0.00 C ATOM 493 C LYS A 29 -8.377 4.039 0.525 1.00 0.00 C ATOM 494 O LYS A 29 -8.423 5.245 0.764 1.00 0.00 O ATOM 495 CB LYS A 29 -9.794 2.561 2.014 1.00 0.00 C ATOM 496 CG LYS A 29 -8.623 2.790 2.952 1.00 0.00 C ATOM 497 CD LYS A 29 -8.049 1.475 3.445 1.00 0.00 C ATOM 498 CE LYS A 29 -7.824 1.479 4.949 1.00 0.00 C ATOM 499 NZ LYS A 29 -8.642 2.508 5.648 1.00 0.00 N ATOM 0 H LYS A 29 -9.158 1.260 -0.100 1.00 0.00 H new ATOM 0 HA LYS A 29 -10.487 3.821 0.431 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -10.694 2.972 2.472 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -9.952 1.488 1.909 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -7.848 3.358 2.438 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -8.947 3.390 3.802 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -8.726 0.663 3.182 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -7.104 1.279 2.938 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -8.064 0.495 5.351 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -6.769 1.658 5.154 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -8.624 2.329 6.672 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -8.251 3.452 5.455 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -9.623 2.463 5.306 1.00 0.00 H new ATOM 513 N CYS A 30 -7.265 3.423 0.146 1.00 0.00 N ATOM 514 CA CYS A 30 -6.003 4.133 0.005 1.00 0.00 C ATOM 515 C CYS A 30 -6.046 5.083 -1.185 1.00 0.00 C ATOM 516 O CYS A 30 -5.340 6.092 -1.209 1.00 0.00 O ATOM 517 CB CYS A 30 -4.864 3.135 -0.163 1.00 0.00 C ATOM 518 SG CYS A 30 -3.393 3.469 0.865 1.00 0.00 S ATOM 0 H CYS A 30 -7.213 2.428 -0.070 1.00 0.00 H new ATOM 0 HA CYS A 30 -5.835 4.722 0.906 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -5.236 2.138 0.073 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -4.562 3.123 -1.210 1.00 0.00 H new ATOM 0 HG CYS A 30 -3.020 2.374 1.458 1.00 0.00 H new