USER MOD reduce.3.24.130724 H: found=0, std=0, add=221, rem=0, adj=10 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 158:sc= 1.43 USER MOD Set 1.2: A 13 CYS SG : rot -44:sc= 0.408 USER MOD Set 1.3: A 17 MET CE :methyl -179:sc= -1.23 (180deg=-1.15) USER MOD Set 1.4: A 26 HIS : no HE2:sc= -0.478 K(o=-1.2,f=-1.8) USER MOD Set 1.5: A 30 CYS SG : rot 136:sc= -1.35! USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=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 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= -0.276 X(o=-0.28,f=-0.28) USER MOD Single : A 25 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 MET CE :methyl -143:sc= -0.374 (180deg=-2.99!) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 100 N LEU A 7 3.938 -10.605 -0.031 1.00 0.00 N ATOM 101 CA LEU A 7 2.507 -10.337 -0.032 1.00 0.00 C ATOM 102 C LEU A 7 2.126 -9.444 -1.205 1.00 0.00 C ATOM 103 O LEU A 7 2.924 -9.232 -2.118 1.00 0.00 O ATOM 104 CB LEU A 7 2.095 -9.672 1.288 1.00 0.00 C ATOM 105 CG LEU A 7 2.758 -10.240 2.547 1.00 0.00 C ATOM 106 CD1 LEU A 7 2.373 -9.432 3.775 1.00 0.00 C ATOM 107 CD2 LEU A 7 2.381 -11.701 2.734 1.00 0.00 C ATOM 0 HA LEU A 7 1.980 -11.286 -0.135 1.00 0.00 H new ATOM 0 HB2 LEU A 7 2.324 -8.608 1.226 1.00 0.00 H new ATOM 0 HB3 LEU A 7 1.014 -9.759 1.397 1.00 0.00 H new ATOM 0 HG LEU A 7 3.839 -10.172 2.420 1.00 0.00 H new ATOM 0 HD11 LEU A 7 2.856 -9.855 4.655 1.00 0.00 H new ATOM 0 HD12 LEU A 7 2.695 -8.399 3.646 1.00 0.00 H new ATOM 0 HD13 LEU A 7 1.291 -9.462 3.906 1.00 0.00 H new ATOM 0 HD21 LEU A 7 2.861 -12.088 3.633 1.00 0.00 H new ATOM 0 HD22 LEU A 7 1.299 -11.788 2.834 1.00 0.00 H new ATOM 0 HD23 LEU A 7 2.713 -12.276 1.869 1.00 0.00 H new ATOM 119 N TYR A 8 0.919 -8.903 -1.160 1.00 0.00 N ATOM 120 CA TYR A 8 0.436 -8.005 -2.199 1.00 0.00 C ATOM 121 C TYR A 8 0.711 -6.566 -1.803 1.00 0.00 C ATOM 122 O TYR A 8 0.472 -6.178 -0.660 1.00 0.00 O ATOM 123 CB TYR A 8 -1.062 -8.202 -2.429 1.00 0.00 C ATOM 124 CG TYR A 8 -1.538 -9.614 -2.185 1.00 0.00 C ATOM 125 CD1 TYR A 8 -1.871 -10.045 -0.909 1.00 0.00 C ATOM 126 CD2 TYR A 8 -1.659 -10.513 -3.233 1.00 0.00 C ATOM 127 CE1 TYR A 8 -2.309 -11.332 -0.684 1.00 0.00 C ATOM 128 CE2 TYR A 8 -2.096 -11.802 -3.016 1.00 0.00 C ATOM 129 CZ TYR A 8 -2.422 -12.209 -1.742 1.00 0.00 C ATOM 130 OH TYR A 8 -2.852 -13.499 -1.526 1.00 0.00 O ATOM 0 H TYR A 8 0.250 -9.072 -0.409 1.00 0.00 H new ATOM 0 HA TYR A 8 0.962 -8.233 -3.126 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -1.612 -7.525 -1.775 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -1.302 -7.920 -3.454 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -1.786 -9.360 -0.078 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -1.407 -10.199 -4.235 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -2.562 -11.652 0.316 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -2.182 -12.491 -3.843 1.00 0.00 H new ATOM 0 HH TYR A 8 -2.876 -13.983 -2.378 1.00 0.00 H new ATOM 140 N LEU A 9 1.308 -5.815 -2.711 1.00 0.00 N ATOM 141 CA LEU A 9 1.731 -4.453 -2.424 1.00 0.00 C ATOM 142 C LEU A 9 0.653 -3.438 -2.792 1.00 0.00 C ATOM 143 O LEU A 9 0.128 -3.451 -3.908 1.00 0.00 O ATOM 144 CB LEU A 9 3.021 -4.146 -3.188 1.00 0.00 C ATOM 145 CG LEU A 9 3.774 -2.891 -2.744 1.00 0.00 C ATOM 146 CD1 LEU A 9 4.001 -2.903 -1.241 1.00 0.00 C ATOM 147 CD2 LEU A 9 5.100 -2.793 -3.477 1.00 0.00 C ATOM 0 H LEU A 9 1.513 -6.127 -3.660 1.00 0.00 H new ATOM 0 HA LEU A 9 1.908 -4.373 -1.351 1.00 0.00 H new ATOM 0 HB2 LEU A 9 3.690 -5.001 -3.092 1.00 0.00 H new ATOM 0 HB3 LEU A 9 2.780 -4.047 -4.246 1.00 0.00 H new ATOM 0 HG LEU A 9 3.168 -2.019 -2.990 1.00 0.00 H new ATOM 0 HD11 LEU A 9 4.538 -2.001 -0.947 1.00 0.00 H new ATOM 0 HD12 LEU A 9 3.040 -2.936 -0.728 1.00 0.00 H new ATOM 0 HD13 LEU A 9 4.588 -3.780 -0.969 1.00 0.00 H new ATOM 0 HD21 LEU A 9 5.629 -1.896 -3.154 1.00 0.00 H new ATOM 0 HD22 LEU A 9 5.705 -3.671 -3.253 1.00 0.00 H new ATOM 0 HD23 LEU A 9 4.919 -2.741 -4.551 1.00 0.00 H new ATOM 159 N CYS A 10 0.429 -2.484 -1.899 1.00 0.00 N ATOM 160 CA CYS A 10 -0.446 -1.374 -2.167 1.00 0.00 C ATOM 161 C CYS A 10 0.330 -0.310 -2.921 1.00 0.00 C ATOM 162 O CYS A 10 1.451 0.034 -2.560 1.00 0.00 O ATOM 163 CB CYS A 10 -1.008 -0.798 -0.860 1.00 0.00 C ATOM 164 SG CYS A 10 -1.697 0.881 -1.022 1.00 0.00 S ATOM 0 H CYS A 10 0.853 -2.467 -0.972 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.287 -1.714 -2.771 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -1.786 -1.464 -0.487 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -0.216 -0.783 -0.112 1.00 0.00 H new ATOM 0 HG CYS A 10 -2.532 1.103 -0.051 1.00 0.00 H new ATOM 169 N GLU A 11 -0.252 0.160 -3.993 1.00 0.00 N ATOM 170 CA GLU A 11 0.384 1.163 -4.836 1.00 0.00 C ATOM 171 C GLU A 11 0.118 2.573 -4.309 1.00 0.00 C ATOM 172 O GLU A 11 0.409 3.565 -4.982 1.00 0.00 O ATOM 173 CB GLU A 11 -0.126 1.040 -6.271 1.00 0.00 C ATOM 174 CG GLU A 11 0.625 0.009 -7.095 1.00 0.00 C ATOM 175 CD GLU A 11 -0.298 -0.833 -7.955 1.00 0.00 C ATOM 176 OE1 GLU A 11 -1.456 -0.422 -8.174 1.00 0.00 O ATOM 177 OE2 GLU A 11 0.129 -1.909 -8.422 1.00 0.00 O ATOM 0 H GLU A 11 -1.175 -0.133 -4.313 1.00 0.00 H new ATOM 0 HA GLU A 11 1.460 0.988 -4.818 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -1.184 0.777 -6.251 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -0.048 2.011 -6.760 1.00 0.00 H new ATOM 0 HG2 GLU A 11 1.349 0.516 -7.733 1.00 0.00 H new ATOM 0 HG3 GLU A 11 1.190 -0.643 -6.428 1.00 0.00 H new ATOM 184 N PHE A 12 -0.511 2.665 -3.146 1.00 0.00 N ATOM 185 CA PHE A 12 -0.889 3.959 -2.601 1.00 0.00 C ATOM 186 C PHE A 12 -0.090 4.299 -1.346 1.00 0.00 C ATOM 187 O PHE A 12 0.362 5.433 -1.186 1.00 0.00 O ATOM 188 CB PHE A 12 -2.389 3.993 -2.319 1.00 0.00 C ATOM 189 CG PHE A 12 -3.220 3.686 -3.532 1.00 0.00 C ATOM 190 CD1 PHE A 12 -3.304 4.594 -4.574 1.00 0.00 C ATOM 191 CD2 PHE A 12 -3.911 2.488 -3.632 1.00 0.00 C ATOM 192 CE1 PHE A 12 -4.059 4.313 -5.694 1.00 0.00 C ATOM 193 CE2 PHE A 12 -4.666 2.203 -4.752 1.00 0.00 C ATOM 194 CZ PHE A 12 -4.743 3.117 -5.783 1.00 0.00 C ATOM 0 H PHE A 12 -0.768 1.866 -2.567 1.00 0.00 H new ATOM 0 HA PHE A 12 -0.654 4.719 -3.346 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -2.622 3.274 -1.534 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -2.660 4.978 -1.939 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -2.773 5.532 -4.509 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -3.858 1.771 -2.826 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -4.115 5.029 -6.501 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -5.196 1.265 -4.821 1.00 0.00 H new ATOM 0 HZ PHE A 12 -5.337 2.897 -6.658 1.00 0.00 H new ATOM 204 N CYS A 13 0.137 3.317 -0.485 1.00 0.00 N ATOM 205 CA CYS A 13 0.967 3.543 0.694 1.00 0.00 C ATOM 206 C CYS A 13 2.113 2.541 0.748 1.00 0.00 C ATOM 207 O CYS A 13 2.990 2.629 1.611 1.00 0.00 O ATOM 208 CB CYS A 13 0.134 3.497 1.980 1.00 0.00 C ATOM 209 SG CYS A 13 -0.560 1.866 2.396 1.00 0.00 S ATOM 0 H CYS A 13 -0.234 2.371 -0.576 1.00 0.00 H new ATOM 0 HA CYS A 13 1.394 4.543 0.615 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.757 3.831 2.810 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -0.685 4.210 1.889 1.00 0.00 H new ATOM 0 HG CYS A 13 -1.055 1.319 1.326 1.00 0.00 H new ATOM 214 N LEU A 14 2.143 1.653 -0.240 1.00 0.00 N ATOM 215 CA LEU A 14 3.208 0.673 -0.391 1.00 0.00 C ATOM 216 C LEU A 14 3.383 -0.175 0.862 1.00 0.00 C ATOM 217 O LEU A 14 4.477 -0.281 1.418 1.00 0.00 O ATOM 218 CB LEU A 14 4.514 1.363 -0.791 1.00 0.00 C ATOM 219 CG LEU A 14 4.528 1.870 -2.233 1.00 0.00 C ATOM 220 CD1 LEU A 14 5.016 3.306 -2.293 1.00 0.00 C ATOM 221 CD2 LEU A 14 5.383 0.969 -3.107 1.00 0.00 C ATOM 0 H LEU A 14 1.424 1.594 -0.961 1.00 0.00 H new ATOM 0 HA LEU A 14 2.923 -0.010 -1.191 1.00 0.00 H new ATOM 0 HB2 LEU A 14 4.691 2.203 -0.119 1.00 0.00 H new ATOM 0 HB3 LEU A 14 5.340 0.665 -0.653 1.00 0.00 H new ATOM 0 HG LEU A 14 3.508 1.845 -2.616 1.00 0.00 H new ATOM 0 HD11 LEU A 14 5.018 3.647 -3.328 1.00 0.00 H new ATOM 0 HD12 LEU A 14 4.354 3.940 -1.704 1.00 0.00 H new ATOM 0 HD13 LEU A 14 6.027 3.364 -1.890 1.00 0.00 H new ATOM 0 HD21 LEU A 14 5.381 1.346 -4.130 1.00 0.00 H new ATOM 0 HD22 LEU A 14 6.405 0.956 -2.727 1.00 0.00 H new ATOM 0 HD23 LEU A 14 4.978 -0.043 -3.092 1.00 0.00 H new ATOM 233 N LYS A 15 2.321 -0.881 1.217 1.00 0.00 N ATOM 234 CA LYS A 15 2.359 -1.849 2.304 1.00 0.00 C ATOM 235 C LYS A 15 1.833 -3.185 1.795 1.00 0.00 C ATOM 236 O LYS A 15 1.181 -3.227 0.751 1.00 0.00 O ATOM 237 CB LYS A 15 1.524 -1.364 3.493 1.00 0.00 C ATOM 238 CG LYS A 15 2.071 -0.106 4.150 1.00 0.00 C ATOM 239 CD LYS A 15 3.278 -0.406 5.023 1.00 0.00 C ATOM 240 CE LYS A 15 3.534 0.713 6.023 1.00 0.00 C ATOM 241 NZ LYS A 15 4.622 1.623 5.578 1.00 0.00 N ATOM 0 H LYS A 15 1.411 -0.800 0.762 1.00 0.00 H new ATOM 0 HA LYS A 15 3.387 -1.966 2.646 1.00 0.00 H new ATOM 0 HB2 LYS A 15 0.505 -1.174 3.157 1.00 0.00 H new ATOM 0 HB3 LYS A 15 1.471 -2.159 4.237 1.00 0.00 H new ATOM 0 HG2 LYS A 15 2.349 0.615 3.381 1.00 0.00 H new ATOM 0 HG3 LYS A 15 1.291 0.357 4.754 1.00 0.00 H new ATOM 0 HD2 LYS A 15 3.119 -1.343 5.557 1.00 0.00 H new ATOM 0 HD3 LYS A 15 4.158 -0.543 4.395 1.00 0.00 H new ATOM 0 HE2 LYS A 15 2.618 1.287 6.167 1.00 0.00 H new ATOM 0 HE3 LYS A 15 3.795 0.282 6.990 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 4.763 2.369 6.288 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 5.503 1.082 5.466 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 4.363 2.055 4.668 1.00 0.00 H new ATOM 255 N TYR A 16 2.201 -4.271 2.454 1.00 0.00 N ATOM 256 CA TYR A 16 1.832 -5.599 1.990 1.00 0.00 C ATOM 257 C TYR A 16 0.640 -6.154 2.766 1.00 0.00 C ATOM 258 O TYR A 16 0.647 -6.176 3.999 1.00 0.00 O ATOM 259 CB TYR A 16 3.032 -6.535 2.125 1.00 0.00 C ATOM 260 CG TYR A 16 4.124 -6.276 1.113 1.00 0.00 C ATOM 261 CD1 TYR A 16 3.969 -6.649 -0.215 1.00 0.00 C ATOM 262 CD2 TYR A 16 5.312 -5.664 1.488 1.00 0.00 C ATOM 263 CE1 TYR A 16 4.966 -6.419 -1.141 1.00 0.00 C ATOM 264 CE2 TYR A 16 6.316 -5.431 0.568 1.00 0.00 C ATOM 265 CZ TYR A 16 6.137 -5.810 -0.744 1.00 0.00 C ATOM 266 OH TYR A 16 7.138 -5.587 -1.663 1.00 0.00 O ATOM 0 H TYR A 16 2.754 -4.260 3.311 1.00 0.00 H new ATOM 0 HA TYR A 16 1.537 -5.527 0.943 1.00 0.00 H new ATOM 0 HB2 TYR A 16 3.448 -6.435 3.128 1.00 0.00 H new ATOM 0 HB3 TYR A 16 2.691 -7.565 2.022 1.00 0.00 H new ATOM 0 HD1 TYR A 16 3.053 -7.127 -0.529 1.00 0.00 H new ATOM 0 HD2 TYR A 16 5.454 -5.365 2.516 1.00 0.00 H new ATOM 0 HE1 TYR A 16 4.829 -6.714 -2.171 1.00 0.00 H new ATOM 0 HE2 TYR A 16 7.235 -4.955 0.876 1.00 0.00 H new ATOM 0 HH TYR A 16 7.895 -5.148 -1.222 1.00 0.00 H new ATOM 276 N MET A 17 -0.374 -6.611 2.041 1.00 0.00 N ATOM 277 CA MET A 17 -1.567 -7.190 2.660 1.00 0.00 C ATOM 278 C MET A 17 -1.419 -8.700 2.802 1.00 0.00 C ATOM 279 O MET A 17 -0.784 -9.345 1.972 1.00 0.00 O ATOM 280 CB MET A 17 -2.815 -6.882 1.832 1.00 0.00 C ATOM 281 CG MET A 17 -3.006 -5.409 1.517 1.00 0.00 C ATOM 282 SD MET A 17 -2.470 -4.324 2.855 1.00 0.00 S ATOM 283 CE MET A 17 -1.813 -2.944 1.923 1.00 0.00 C ATOM 0 H MET A 17 -0.397 -6.593 1.021 1.00 0.00 H new ATOM 0 HA MET A 17 -1.676 -6.743 3.648 1.00 0.00 H new ATOM 0 HB2 MET A 17 -2.763 -7.438 0.896 1.00 0.00 H new ATOM 0 HB3 MET A 17 -3.692 -7.244 2.369 1.00 0.00 H new ATOM 0 HG2 MET A 17 -2.450 -5.162 0.612 1.00 0.00 H new ATOM 0 HG3 MET A 17 -4.059 -5.222 1.305 1.00 0.00 H new ATOM 0 HE1 MET A 17 -1.424 -2.193 2.610 1.00 0.00 H new ATOM 0 HE2 MET A 17 -1.010 -3.293 1.274 1.00 0.00 H new ATOM 0 HE3 MET A 17 -2.605 -2.505 1.316 1.00 0.00 H new ATOM 293 N LYS A 18 -2.010 -9.262 3.849 1.00 0.00 N ATOM 294 CA LYS A 18 -1.905 -10.696 4.106 1.00 0.00 C ATOM 295 C LYS A 18 -2.869 -11.494 3.227 1.00 0.00 C ATOM 296 O LYS A 18 -2.606 -12.649 2.899 1.00 0.00 O ATOM 297 CB LYS A 18 -2.170 -10.995 5.584 1.00 0.00 C ATOM 298 CG LYS A 18 -1.505 -12.272 6.076 1.00 0.00 C ATOM 299 CD LYS A 18 -0.218 -11.983 6.836 1.00 0.00 C ATOM 300 CE LYS A 18 0.996 -12.046 5.922 1.00 0.00 C ATOM 301 NZ LYS A 18 2.014 -13.018 6.398 1.00 0.00 N ATOM 0 H LYS A 18 -2.566 -8.750 4.534 1.00 0.00 H new ATOM 0 HA LYS A 18 -0.889 -11.003 3.857 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -1.817 -10.157 6.185 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -3.246 -11.071 5.744 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -2.195 -12.815 6.722 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -1.288 -12.919 5.226 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -0.279 -10.996 7.294 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -0.103 -12.704 7.646 1.00 0.00 H new ATOM 0 HE2 LYS A 18 0.677 -12.322 4.917 1.00 0.00 H new ATOM 0 HE3 LYS A 18 1.447 -11.056 5.853 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 2.821 -13.024 5.742 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 2.340 -12.742 7.346 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 1.594 -13.968 6.439 1.00 0.00 H new ATOM 315 N SER A 19 -3.969 -10.874 2.830 1.00 0.00 N ATOM 316 CA SER A 19 -4.938 -11.533 1.961 1.00 0.00 C ATOM 317 C SER A 19 -5.388 -10.590 0.847 1.00 0.00 C ATOM 318 O SER A 19 -5.360 -9.367 1.008 1.00 0.00 O ATOM 319 CB SER A 19 -6.140 -12.017 2.775 1.00 0.00 C ATOM 320 OG SER A 19 -5.724 -12.808 3.878 1.00 0.00 O ATOM 0 H SER A 19 -4.215 -9.920 3.093 1.00 0.00 H new ATOM 0 HA SER A 19 -4.460 -12.399 1.503 1.00 0.00 H new ATOM 0 HB2 SER A 19 -6.710 -11.160 3.133 1.00 0.00 H new ATOM 0 HB3 SER A 19 -6.805 -12.598 2.137 1.00 0.00 H new ATOM 0 HG SER A 19 -6.510 -13.104 4.383 1.00 0.00 H new ATOM 326 N ARG A 20 -5.727 -11.160 -0.306 1.00 0.00 N ATOM 327 CA ARG A 20 -6.092 -10.372 -1.477 1.00 0.00 C ATOM 328 C ARG A 20 -7.396 -9.611 -1.260 1.00 0.00 C ATOM 329 O ARG A 20 -7.540 -8.481 -1.721 1.00 0.00 O ATOM 330 CB ARG A 20 -6.206 -11.263 -2.712 1.00 0.00 C ATOM 331 CG ARG A 20 -5.817 -10.545 -3.989 1.00 0.00 C ATOM 332 CD ARG A 20 -5.527 -11.516 -5.115 1.00 0.00 C ATOM 333 NE ARG A 20 -4.180 -11.333 -5.653 1.00 0.00 N ATOM 334 CZ ARG A 20 -3.457 -12.307 -6.200 1.00 0.00 C ATOM 335 NH1 ARG A 20 -3.954 -13.533 -6.287 1.00 0.00 N ATOM 336 NH2 ARG A 20 -2.235 -12.058 -6.656 1.00 0.00 N ATOM 0 H ARG A 20 -5.756 -12.169 -0.453 1.00 0.00 H new ATOM 0 HA ARG A 20 -5.299 -9.642 -1.637 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -5.569 -12.138 -2.584 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -7.230 -11.625 -2.801 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -6.621 -9.873 -4.287 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -4.937 -9.928 -3.806 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -5.638 -12.538 -4.752 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -6.259 -11.379 -5.911 1.00 0.00 H new ATOM 0 HE ARG A 20 -3.769 -10.401 -5.606 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -4.891 -13.730 -5.935 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -3.400 -14.279 -6.706 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -1.847 -11.117 -6.588 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -1.684 -12.808 -7.075 1.00 0.00 H new ATOM 350 N THR A 21 -8.321 -10.203 -0.516 1.00 0.00 N ATOM 351 CA THR A 21 -9.580 -9.541 -0.207 1.00 0.00 C ATOM 352 C THR A 21 -9.329 -8.304 0.657 1.00 0.00 C ATOM 353 O THR A 21 -10.022 -7.295 0.533 1.00 0.00 O ATOM 354 CB THR A 21 -10.571 -10.514 0.484 1.00 0.00 C ATOM 355 OG1 THR A 21 -11.872 -10.384 -0.100 1.00 0.00 O ATOM 356 CG2 THR A 21 -10.657 -10.286 1.988 1.00 0.00 C ATOM 0 H THR A 21 -8.223 -11.137 -0.117 1.00 0.00 H new ATOM 0 HA THR A 21 -10.038 -9.220 -1.143 1.00 0.00 H new ATOM 0 HB THR A 21 -10.191 -11.524 0.328 1.00 0.00 H new ATOM 0 HG1 THR A 21 -12.492 -11.003 0.340 1.00 0.00 H new ATOM 0 HG21 THR A 21 -11.364 -10.992 2.423 1.00 0.00 H new ATOM 0 HG22 THR A 21 -9.674 -10.434 2.435 1.00 0.00 H new ATOM 0 HG23 THR A 21 -10.995 -9.268 2.183 1.00 0.00 H new ATOM 364 N ILE A 22 -8.243 -8.345 1.422 1.00 0.00 N ATOM 365 CA ILE A 22 -7.818 -7.208 2.211 1.00 0.00 C ATOM 366 C ILE A 22 -7.203 -6.150 1.306 1.00 0.00 C ATOM 367 O ILE A 22 -7.472 -4.963 1.451 1.00 0.00 O ATOM 368 CB ILE A 22 -6.798 -7.636 3.288 1.00 0.00 C ATOM 369 CG1 ILE A 22 -7.490 -8.461 4.378 1.00 0.00 C ATOM 370 CG2 ILE A 22 -6.109 -6.421 3.889 1.00 0.00 C ATOM 371 CD1 ILE A 22 -6.536 -9.310 5.191 1.00 0.00 C ATOM 0 H ILE A 22 -7.641 -9.164 1.508 1.00 0.00 H new ATOM 0 HA ILE A 22 -8.692 -6.792 2.712 1.00 0.00 H new ATOM 0 HB ILE A 22 -6.037 -8.257 2.816 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -8.025 -7.787 5.048 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -8.235 -9.108 3.915 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -5.394 -6.745 4.646 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -5.585 -5.875 3.105 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -6.853 -5.771 4.348 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -7.095 -9.866 5.943 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -6.019 -10.008 4.533 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -5.806 -8.667 5.683 1.00 0.00 H new ATOM 382 N LEU A 23 -6.424 -6.598 0.331 1.00 0.00 N ATOM 383 CA LEU A 23 -5.794 -5.699 -0.625 1.00 0.00 C ATOM 384 C LEU A 23 -6.860 -4.960 -1.438 1.00 0.00 C ATOM 385 O LEU A 23 -6.731 -3.768 -1.715 1.00 0.00 O ATOM 386 CB LEU A 23 -4.868 -6.496 -1.555 1.00 0.00 C ATOM 387 CG LEU A 23 -3.608 -5.768 -2.050 1.00 0.00 C ATOM 388 CD1 LEU A 23 -3.542 -5.778 -3.562 1.00 0.00 C ATOM 389 CD2 LEU A 23 -3.537 -4.341 -1.535 1.00 0.00 C ATOM 0 H LEU A 23 -6.213 -7.585 0.181 1.00 0.00 H new ATOM 0 HA LEU A 23 -5.201 -4.962 -0.084 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -4.557 -7.402 -1.034 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -5.445 -6.811 -2.425 1.00 0.00 H new ATOM 0 HG LEU A 23 -2.749 -6.309 -1.652 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -2.642 -5.257 -3.890 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -3.516 -6.808 -3.918 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -4.420 -5.276 -3.968 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -2.631 -3.864 -1.909 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -4.409 -3.786 -1.881 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -3.520 -4.348 -0.445 1.00 0.00 H new ATOM 401 N GLN A 24 -7.937 -5.667 -1.763 1.00 0.00 N ATOM 402 CA GLN A 24 -9.042 -5.089 -2.519 1.00 0.00 C ATOM 403 C GLN A 24 -9.728 -3.973 -1.731 1.00 0.00 C ATOM 404 O GLN A 24 -9.831 -2.841 -2.206 1.00 0.00 O ATOM 405 CB GLN A 24 -10.059 -6.174 -2.882 1.00 0.00 C ATOM 406 CG GLN A 24 -9.566 -7.147 -3.943 1.00 0.00 C ATOM 407 CD GLN A 24 -9.095 -6.446 -5.203 1.00 0.00 C ATOM 408 OE1 GLN A 24 -9.794 -5.594 -5.754 1.00 0.00 O ATOM 409 NE2 GLN A 24 -7.912 -6.800 -5.674 1.00 0.00 N ATOM 0 H GLN A 24 -8.068 -6.647 -1.513 1.00 0.00 H new ATOM 0 HA GLN A 24 -8.634 -4.658 -3.434 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -10.317 -6.732 -1.982 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -10.974 -5.698 -3.236 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -8.748 -7.741 -3.535 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -10.368 -7.841 -4.196 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -7.362 -7.510 -5.190 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -7.549 -6.364 -6.522 1.00 0.00 H new ATOM 418 N GLN A 25 -10.179 -4.290 -0.518 1.00 0.00 N ATOM 419 CA GLN A 25 -10.859 -3.307 0.325 1.00 0.00 C ATOM 420 C GLN A 25 -9.918 -2.163 0.692 1.00 0.00 C ATOM 421 O GLN A 25 -10.340 -1.009 0.805 1.00 0.00 O ATOM 422 CB GLN A 25 -11.414 -3.963 1.597 1.00 0.00 C ATOM 423 CG GLN A 25 -10.368 -4.695 2.427 1.00 0.00 C ATOM 424 CD GLN A 25 -10.661 -4.662 3.914 1.00 0.00 C ATOM 425 OE1 GLN A 25 -9.964 -3.998 4.686 1.00 0.00 O ATOM 426 NE2 GLN A 25 -11.683 -5.395 4.327 1.00 0.00 N ATOM 0 H GLN A 25 -10.087 -5.215 -0.098 1.00 0.00 H new ATOM 0 HA GLN A 25 -11.694 -2.901 -0.246 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -11.880 -3.195 2.215 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -12.198 -4.667 1.317 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -10.311 -5.732 2.097 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -9.390 -4.248 2.245 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -12.233 -5.929 3.654 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -11.921 -5.426 5.318 1.00 0.00 H new ATOM 435 N HIS A 26 -8.647 -2.490 0.861 1.00 0.00 N ATOM 436 CA HIS A 26 -7.645 -1.507 1.229 1.00 0.00 C ATOM 437 C HIS A 26 -7.415 -0.509 0.097 1.00 0.00 C ATOM 438 O HIS A 26 -7.397 0.700 0.326 1.00 0.00 O ATOM 439 CB HIS A 26 -6.325 -2.204 1.596 1.00 0.00 C ATOM 440 CG HIS A 26 -5.208 -1.257 1.906 1.00 0.00 C ATOM 441 ND1 HIS A 26 -4.788 -0.943 3.187 1.00 0.00 N ATOM 442 CD2 HIS A 26 -4.465 -0.492 1.068 1.00 0.00 C ATOM 443 CE1 HIS A 26 -3.831 -0.005 3.083 1.00 0.00 C ATOM 444 NE2 HIS A 26 -3.614 0.284 1.821 1.00 0.00 N ATOM 0 H HIS A 26 -8.284 -3.437 0.748 1.00 0.00 H new ATOM 0 HA HIS A 26 -8.011 -0.959 2.097 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -6.493 -2.848 2.459 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -6.024 -2.849 0.771 1.00 0.00 H new ATOM 0 HD1 HIS A 26 -5.141 -1.350 4.053 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -4.530 -0.492 -0.010 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -3.315 0.446 3.918 1.00 0.00 H new ATOM 452 N MET A 27 -7.156 -1.023 -1.103 1.00 0.00 N ATOM 453 CA MET A 27 -6.804 -0.179 -2.244 1.00 0.00 C ATOM 454 C MET A 27 -7.932 0.779 -2.599 1.00 0.00 C ATOM 455 O MET A 27 -7.701 1.840 -3.180 1.00 0.00 O ATOM 456 CB MET A 27 -6.454 -1.041 -3.456 1.00 0.00 C ATOM 457 CG MET A 27 -4.980 -1.396 -3.540 1.00 0.00 C ATOM 458 SD MET A 27 -4.501 -1.998 -5.171 1.00 0.00 S ATOM 459 CE MET A 27 -5.663 -3.344 -5.392 1.00 0.00 C ATOM 0 H MET A 27 -7.183 -2.021 -1.311 1.00 0.00 H new ATOM 0 HA MET A 27 -5.934 0.413 -1.959 1.00 0.00 H new ATOM 0 HB2 MET A 27 -7.040 -1.960 -3.420 1.00 0.00 H new ATOM 0 HB3 MET A 27 -6.745 -0.513 -4.364 1.00 0.00 H new ATOM 0 HG2 MET A 27 -4.384 -0.518 -3.292 1.00 0.00 H new ATOM 0 HG3 MET A 27 -4.751 -2.157 -2.794 1.00 0.00 H new ATOM 0 HE1 MET A 27 -5.172 -4.167 -5.911 1.00 0.00 H new ATOM 0 HE2 MET A 27 -6.013 -3.686 -4.418 1.00 0.00 H new ATOM 0 HE3 MET A 27 -6.512 -2.998 -5.981 1.00 0.00 H new ATOM 469 N LYS A 28 -9.148 0.410 -2.231 1.00 0.00 N ATOM 470 CA LYS A 28 -10.310 1.241 -2.503 1.00 0.00 C ATOM 471 C LYS A 28 -10.382 2.407 -1.521 1.00 0.00 C ATOM 472 O LYS A 28 -10.987 3.437 -1.810 1.00 0.00 O ATOM 473 CB LYS A 28 -11.587 0.401 -2.427 1.00 0.00 C ATOM 474 CG LYS A 28 -12.080 -0.089 -3.780 1.00 0.00 C ATOM 475 CD LYS A 28 -10.985 -0.800 -4.563 1.00 0.00 C ATOM 476 CE LYS A 28 -10.956 -0.343 -6.013 1.00 0.00 C ATOM 477 NZ LYS A 28 -9.620 -0.527 -6.641 1.00 0.00 N ATOM 0 H LYS A 28 -9.357 -0.461 -1.742 1.00 0.00 H new ATOM 0 HA LYS A 28 -10.216 1.648 -3.510 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -11.407 -0.460 -1.783 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -12.373 0.992 -1.957 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -12.921 -0.767 -3.635 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -12.449 0.757 -4.360 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -10.018 -0.605 -4.099 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -11.147 -1.877 -4.522 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -11.701 -0.900 -6.581 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -11.237 0.709 -6.065 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -9.652 -0.201 -7.628 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -8.911 0.025 -6.117 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -9.361 -1.534 -6.618 1.00 0.00 H new ATOM 491 N LYS A 29 -9.724 2.258 -0.379 1.00 0.00 N ATOM 492 CA LYS A 29 -9.697 3.308 0.628 1.00 0.00 C ATOM 493 C LYS A 29 -8.445 4.166 0.483 1.00 0.00 C ATOM 494 O LYS A 29 -8.477 5.380 0.685 1.00 0.00 O ATOM 495 CB LYS A 29 -9.754 2.699 2.029 1.00 0.00 C ATOM 496 CG LYS A 29 -9.992 3.719 3.129 1.00 0.00 C ATOM 497 CD LYS A 29 -8.822 3.778 4.094 1.00 0.00 C ATOM 498 CE LYS A 29 -9.163 4.589 5.330 1.00 0.00 C ATOM 499 NZ LYS A 29 -8.821 6.027 5.166 1.00 0.00 N ATOM 0 H LYS A 29 -9.202 1.419 -0.128 1.00 0.00 H new ATOM 0 HA LYS A 29 -10.570 3.944 0.480 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -10.548 1.953 2.059 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -8.818 2.176 2.227 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -10.150 4.703 2.687 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -10.901 3.464 3.673 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -8.539 2.767 4.387 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -7.959 4.218 3.595 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -10.227 4.492 5.545 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -8.626 4.185 6.188 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -9.070 6.544 6.033 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -7.801 6.123 4.987 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -9.352 6.421 4.363 1.00 0.00 H new ATOM 513 N CYS A 30 -7.346 3.519 0.126 1.00 0.00 N ATOM 514 CA CYS A 30 -6.080 4.202 -0.074 1.00 0.00 C ATOM 515 C CYS A 30 -6.120 5.038 -1.351 1.00 0.00 C ATOM 516 O CYS A 30 -5.480 6.088 -1.438 1.00 0.00 O ATOM 517 CB CYS A 30 -4.958 3.174 -0.160 1.00 0.00 C ATOM 518 SG CYS A 30 -3.489 3.552 0.850 1.00 0.00 S ATOM 0 H CYS A 30 -7.308 2.512 -0.032 1.00 0.00 H new ATOM 0 HA CYS A 30 -5.899 4.869 0.769 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -5.350 2.204 0.145 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -4.650 3.080 -1.201 1.00 0.00 H new ATOM 0 HG CYS A 30 -3.090 2.474 1.457 1.00 0.00 H new