USER MOD reduce.3.24.130724 H: found=0, std=0, add=221, rem=0, adj=9 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= 2.38 USER MOD Set 1.2: A 13 CYS SG : rot 123:sc= 0.692 USER MOD Set 1.3: A 26 HIS : no HE2:sc= -0.337 K(o=2.6,f=2) USER MOD Set 1.4: A 30 CYS SG : rot 130:sc= -0.11 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 17 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot 180:sc= -0.747 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= -0.485 X(o=-0.49,f=-0.17) USER MOD Single : A 25 GLN : amide:sc= -0.0235 K(o=-0.024,f=-0.55) USER MOD Single : A 27 MET CE :methyl 162:sc= 0 (180deg=-0.322) 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 3.691 -10.296 -1.191 1.00 0.00 N ATOM 101 CA LEU A 7 2.304 -10.199 -0.760 1.00 0.00 C ATOM 102 C LEU A 7 1.492 -9.337 -1.722 1.00 0.00 C ATOM 103 O LEU A 7 1.761 -9.296 -2.926 1.00 0.00 O ATOM 104 CB LEU A 7 2.224 -9.611 0.655 1.00 0.00 C ATOM 105 CG LEU A 7 2.098 -10.625 1.795 1.00 0.00 C ATOM 106 CD1 LEU A 7 1.116 -11.728 1.434 1.00 0.00 C ATOM 107 CD2 LEU A 7 3.454 -11.213 2.139 1.00 0.00 C ATOM 0 HA LEU A 7 1.884 -11.205 -0.755 1.00 0.00 H new ATOM 0 HB2 LEU A 7 3.116 -9.008 0.828 1.00 0.00 H new ATOM 0 HB3 LEU A 7 1.369 -8.936 0.699 1.00 0.00 H new ATOM 0 HG LEU A 7 1.715 -10.102 2.671 1.00 0.00 H new ATOM 0 HD11 LEU A 7 1.044 -12.436 2.260 1.00 0.00 H new ATOM 0 HD12 LEU A 7 0.135 -11.293 1.242 1.00 0.00 H new ATOM 0 HD13 LEU A 7 1.464 -12.247 0.541 1.00 0.00 H new ATOM 0 HD21 LEU A 7 3.344 -11.931 2.951 1.00 0.00 H new ATOM 0 HD22 LEU A 7 3.865 -11.716 1.264 1.00 0.00 H new ATOM 0 HD23 LEU A 7 4.128 -10.415 2.450 1.00 0.00 H new ATOM 119 N TYR A 8 0.496 -8.656 -1.186 1.00 0.00 N ATOM 120 CA TYR A 8 -0.365 -7.799 -1.979 1.00 0.00 C ATOM 121 C TYR A 8 -0.095 -6.344 -1.636 1.00 0.00 C ATOM 122 O TYR A 8 -0.226 -5.937 -0.483 1.00 0.00 O ATOM 123 CB TYR A 8 -1.829 -8.168 -1.732 1.00 0.00 C ATOM 124 CG TYR A 8 -2.070 -9.659 -1.749 1.00 0.00 C ATOM 125 CD1 TYR A 8 -2.307 -10.327 -2.940 1.00 0.00 C ATOM 126 CD2 TYR A 8 -2.022 -10.402 -0.578 1.00 0.00 C ATOM 127 CE1 TYR A 8 -2.500 -11.693 -2.962 1.00 0.00 C ATOM 128 CE2 TYR A 8 -2.207 -11.769 -0.592 1.00 0.00 C ATOM 129 CZ TYR A 8 -2.446 -12.411 -1.787 1.00 0.00 C ATOM 130 OH TYR A 8 -2.628 -13.774 -1.809 1.00 0.00 O ATOM 0 H TYR A 8 0.262 -8.681 -0.194 1.00 0.00 H new ATOM 0 HA TYR A 8 -0.154 -7.942 -3.039 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -2.142 -7.765 -0.769 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -2.451 -7.696 -2.493 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -2.341 -9.770 -3.865 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -1.837 -9.901 0.361 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -2.693 -12.198 -3.897 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -2.165 -12.332 0.328 1.00 0.00 H new ATOM 0 HH TYR A 8 -2.558 -14.128 -0.898 1.00 0.00 H new ATOM 140 N LEU A 9 0.505 -5.644 -2.581 1.00 0.00 N ATOM 141 CA LEU A 9 1.026 -4.307 -2.339 1.00 0.00 C ATOM 142 C LEU A 9 -0.021 -3.225 -2.589 1.00 0.00 C ATOM 143 O LEU A 9 -0.627 -3.181 -3.664 1.00 0.00 O ATOM 144 CB LEU A 9 2.232 -4.066 -3.249 1.00 0.00 C ATOM 145 CG LEU A 9 3.275 -3.093 -2.710 1.00 0.00 C ATOM 146 CD1 LEU A 9 3.721 -3.513 -1.321 1.00 0.00 C ATOM 147 CD2 LEU A 9 4.466 -3.023 -3.648 1.00 0.00 C ATOM 0 H LEU A 9 0.646 -5.982 -3.533 1.00 0.00 H new ATOM 0 HA LEU A 9 1.316 -4.248 -1.290 1.00 0.00 H new ATOM 0 HB2 LEU A 9 2.718 -5.023 -3.441 1.00 0.00 H new ATOM 0 HB3 LEU A 9 1.873 -3.693 -4.208 1.00 0.00 H new ATOM 0 HG LEU A 9 2.825 -2.102 -2.645 1.00 0.00 H new ATOM 0 HD11 LEU A 9 4.466 -2.809 -0.950 1.00 0.00 H new ATOM 0 HD12 LEU A 9 2.862 -3.521 -0.650 1.00 0.00 H new ATOM 0 HD13 LEU A 9 4.156 -4.511 -1.365 1.00 0.00 H new ATOM 0 HD21 LEU A 9 5.202 -2.324 -3.250 1.00 0.00 H new ATOM 0 HD22 LEU A 9 4.916 -4.012 -3.739 1.00 0.00 H new ATOM 0 HD23 LEU A 9 4.137 -2.683 -4.630 1.00 0.00 H new ATOM 159 N CYS A 10 -0.057 -2.238 -1.699 1.00 0.00 N ATOM 160 CA CYS A 10 -0.805 -1.033 -1.948 1.00 0.00 C ATOM 161 C CYS A 10 0.058 -0.114 -2.792 1.00 0.00 C ATOM 162 O CYS A 10 1.246 0.045 -2.538 1.00 0.00 O ATOM 163 CB CYS A 10 -1.204 -0.321 -0.643 1.00 0.00 C ATOM 164 SG CYS A 10 -1.746 1.406 -0.910 1.00 0.00 S ATOM 0 H CYS A 10 0.427 -2.259 -0.801 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.729 -1.291 -2.466 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.008 -0.878 -0.162 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -0.357 -0.329 0.043 1.00 0.00 H new ATOM 0 HG CYS A 10 -1.668 2.063 0.209 1.00 0.00 H new ATOM 169 N GLU A 11 -0.529 0.425 -3.826 1.00 0.00 N ATOM 170 CA GLU A 11 0.183 1.290 -4.752 1.00 0.00 C ATOM 171 C GLU A 11 0.424 2.679 -4.153 1.00 0.00 C ATOM 172 O GLU A 11 0.998 3.549 -4.807 1.00 0.00 O ATOM 173 CB GLU A 11 -0.599 1.411 -6.059 1.00 0.00 C ATOM 174 CG GLU A 11 -0.200 0.378 -7.098 1.00 0.00 C ATOM 175 CD GLU A 11 -1.391 -0.275 -7.770 1.00 0.00 C ATOM 176 OE1 GLU A 11 -2.383 0.427 -8.061 1.00 0.00 O ATOM 177 OE2 GLU A 11 -1.335 -1.496 -8.022 1.00 0.00 O ATOM 0 H GLU A 11 -1.512 0.283 -4.058 1.00 0.00 H new ATOM 0 HA GLU A 11 1.156 0.840 -4.951 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -1.664 1.310 -5.848 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -0.449 2.408 -6.473 1.00 0.00 H new ATOM 0 HG2 GLU A 11 0.422 0.854 -7.856 1.00 0.00 H new ATOM 0 HG3 GLU A 11 0.409 -0.391 -6.623 1.00 0.00 H new ATOM 184 N PHE A 12 -0.067 2.903 -2.941 1.00 0.00 N ATOM 185 CA PHE A 12 0.053 4.207 -2.301 1.00 0.00 C ATOM 186 C PHE A 12 0.807 4.108 -0.973 1.00 0.00 C ATOM 187 O PHE A 12 1.652 4.950 -0.663 1.00 0.00 O ATOM 188 CB PHE A 12 -1.337 4.816 -2.088 1.00 0.00 C ATOM 189 CG PHE A 12 -2.228 4.704 -3.295 1.00 0.00 C ATOM 190 CD1 PHE A 12 -2.025 5.516 -4.401 1.00 0.00 C ATOM 191 CD2 PHE A 12 -3.257 3.779 -3.328 1.00 0.00 C ATOM 192 CE1 PHE A 12 -2.833 5.406 -5.515 1.00 0.00 C ATOM 193 CE2 PHE A 12 -4.067 3.664 -4.441 1.00 0.00 C ATOM 194 CZ PHE A 12 -3.856 4.479 -5.536 1.00 0.00 C ATOM 0 H PHE A 12 -0.551 2.200 -2.382 1.00 0.00 H new ATOM 0 HA PHE A 12 0.629 4.858 -2.959 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -1.817 4.321 -1.244 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -1.228 5.867 -1.822 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -1.226 6.242 -4.391 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -3.429 3.140 -2.474 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -2.665 6.045 -6.370 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -4.865 2.937 -4.455 1.00 0.00 H new ATOM 0 HZ PHE A 12 -4.490 4.391 -6.406 1.00 0.00 H new ATOM 204 N CYS A 13 0.571 3.034 -0.231 1.00 0.00 N ATOM 205 CA CYS A 13 1.295 2.802 1.010 1.00 0.00 C ATOM 206 C CYS A 13 2.531 1.973 0.734 1.00 0.00 C ATOM 207 O CYS A 13 3.533 2.069 1.444 1.00 0.00 O ATOM 208 CB CYS A 13 0.425 2.054 2.016 1.00 0.00 C ATOM 209 SG CYS A 13 -1.091 2.921 2.500 1.00 0.00 S ATOM 0 H CYS A 13 -0.112 2.314 -0.466 1.00 0.00 H new ATOM 0 HA CYS A 13 1.572 3.771 1.425 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.155 1.087 1.593 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.016 1.857 2.911 1.00 0.00 H new ATOM 0 HG CYS A 13 -2.121 2.173 2.238 1.00 0.00 H new ATOM 214 N LEU A 14 2.384 1.085 -0.235 1.00 0.00 N ATOM 215 CA LEU A 14 3.400 0.114 -0.575 1.00 0.00 C ATOM 216 C LEU A 14 3.695 -0.776 0.624 1.00 0.00 C ATOM 217 O LEU A 14 4.820 -1.229 0.832 1.00 0.00 O ATOM 218 CB LEU A 14 4.654 0.802 -1.112 1.00 0.00 C ATOM 219 CG LEU A 14 4.420 1.590 -2.405 1.00 0.00 C ATOM 220 CD1 LEU A 14 5.324 2.807 -2.473 1.00 0.00 C ATOM 221 CD2 LEU A 14 4.630 0.700 -3.618 1.00 0.00 C ATOM 0 H LEU A 14 1.545 1.021 -0.812 1.00 0.00 H new ATOM 0 HA LEU A 14 3.028 -0.526 -1.375 1.00 0.00 H new ATOM 0 HB2 LEU A 14 5.041 1.479 -0.350 1.00 0.00 H new ATOM 0 HB3 LEU A 14 5.422 0.050 -1.290 1.00 0.00 H new ATOM 0 HG LEU A 14 3.387 1.937 -2.406 1.00 0.00 H new ATOM 0 HD11 LEU A 14 5.137 3.348 -3.401 1.00 0.00 H new ATOM 0 HD12 LEU A 14 5.119 3.460 -1.625 1.00 0.00 H new ATOM 0 HD13 LEU A 14 6.366 2.488 -2.443 1.00 0.00 H new ATOM 0 HD21 LEU A 14 4.459 1.277 -4.527 1.00 0.00 H new ATOM 0 HD22 LEU A 14 5.651 0.318 -3.617 1.00 0.00 H new ATOM 0 HD23 LEU A 14 3.930 -0.135 -3.582 1.00 0.00 H new ATOM 233 N LYS A 15 2.630 -1.088 1.355 1.00 0.00 N ATOM 234 CA LYS A 15 2.695 -2.021 2.466 1.00 0.00 C ATOM 235 C LYS A 15 2.164 -3.372 2.017 1.00 0.00 C ATOM 236 O LYS A 15 1.393 -3.449 1.059 1.00 0.00 O ATOM 237 CB LYS A 15 1.879 -1.512 3.660 1.00 0.00 C ATOM 238 CG LYS A 15 2.232 -0.097 4.086 1.00 0.00 C ATOM 239 CD LYS A 15 3.543 -0.051 4.856 1.00 0.00 C ATOM 240 CE LYS A 15 4.320 1.220 4.558 1.00 0.00 C ATOM 241 NZ LYS A 15 3.805 2.384 5.323 1.00 0.00 N ATOM 0 H LYS A 15 1.701 -0.700 1.192 1.00 0.00 H new ATOM 0 HA LYS A 15 3.734 -2.117 2.782 1.00 0.00 H new ATOM 0 HB2 LYS A 15 0.819 -1.552 3.407 1.00 0.00 H new ATOM 0 HB3 LYS A 15 2.031 -2.184 4.505 1.00 0.00 H new ATOM 0 HG2 LYS A 15 2.305 0.541 3.205 1.00 0.00 H new ATOM 0 HG3 LYS A 15 1.432 0.307 4.706 1.00 0.00 H new ATOM 0 HD2 LYS A 15 3.340 -0.112 5.925 1.00 0.00 H new ATOM 0 HD3 LYS A 15 4.149 -0.919 4.596 1.00 0.00 H new ATOM 0 HE2 LYS A 15 5.372 1.066 4.799 1.00 0.00 H new ATOM 0 HE3 LYS A 15 4.265 1.436 3.491 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 4.365 3.229 5.088 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 2.809 2.549 5.075 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 3.881 2.191 6.342 1.00 0.00 H new ATOM 255 N TYR A 16 2.625 -4.432 2.657 1.00 0.00 N ATOM 256 CA TYR A 16 2.254 -5.774 2.251 1.00 0.00 C ATOM 257 C TYR A 16 0.998 -6.247 2.967 1.00 0.00 C ATOM 258 O TYR A 16 1.031 -6.585 4.153 1.00 0.00 O ATOM 259 CB TYR A 16 3.409 -6.734 2.509 1.00 0.00 C ATOM 260 CG TYR A 16 4.569 -6.510 1.573 1.00 0.00 C ATOM 261 CD1 TYR A 16 4.410 -6.652 0.202 1.00 0.00 C ATOM 262 CD2 TYR A 16 5.818 -6.144 2.057 1.00 0.00 C ATOM 263 CE1 TYR A 16 5.461 -6.437 -0.662 1.00 0.00 C ATOM 264 CE2 TYR A 16 6.877 -5.927 1.198 1.00 0.00 C ATOM 265 CZ TYR A 16 6.693 -6.074 -0.159 1.00 0.00 C ATOM 266 OH TYR A 16 7.747 -5.867 -1.018 1.00 0.00 O ATOM 0 H TYR A 16 3.255 -4.389 3.458 1.00 0.00 H new ATOM 0 HA TYR A 16 2.036 -5.756 1.183 1.00 0.00 H new ATOM 0 HB2 TYR A 16 3.750 -6.618 3.538 1.00 0.00 H new ATOM 0 HB3 TYR A 16 3.055 -7.759 2.404 1.00 0.00 H new ATOM 0 HD1 TYR A 16 3.446 -6.936 -0.194 1.00 0.00 H new ATOM 0 HD2 TYR A 16 5.963 -6.027 3.121 1.00 0.00 H new ATOM 0 HE1 TYR A 16 5.321 -6.552 -1.727 1.00 0.00 H new ATOM 0 HE2 TYR A 16 7.844 -5.644 1.588 1.00 0.00 H new ATOM 0 HH TYR A 16 8.543 -5.616 -0.504 1.00 0.00 H new ATOM 276 N MET A 17 -0.091 -6.324 2.219 1.00 0.00 N ATOM 277 CA MET A 17 -1.350 -6.835 2.739 1.00 0.00 C ATOM 278 C MET A 17 -1.318 -8.355 2.751 1.00 0.00 C ATOM 279 O MET A 17 -0.692 -8.969 1.888 1.00 0.00 O ATOM 280 CB MET A 17 -2.516 -6.327 1.897 1.00 0.00 C ATOM 281 CG MET A 17 -2.731 -4.827 2.008 1.00 0.00 C ATOM 282 SD MET A 17 -3.178 -4.296 3.672 1.00 0.00 S ATOM 283 CE MET A 17 -2.096 -2.880 3.867 1.00 0.00 C ATOM 0 H MET A 17 -0.128 -6.036 1.241 1.00 0.00 H new ATOM 0 HA MET A 17 -1.488 -6.478 3.760 1.00 0.00 H new ATOM 0 HB2 MET A 17 -2.340 -6.585 0.853 1.00 0.00 H new ATOM 0 HB3 MET A 17 -3.427 -6.841 2.203 1.00 0.00 H new ATOM 0 HG2 MET A 17 -1.821 -4.312 1.701 1.00 0.00 H new ATOM 0 HG3 MET A 17 -3.516 -4.526 1.314 1.00 0.00 H new ATOM 0 HE1 MET A 17 -2.251 -2.436 4.850 1.00 0.00 H new ATOM 0 HE2 MET A 17 -1.058 -3.199 3.773 1.00 0.00 H new ATOM 0 HE3 MET A 17 -2.320 -2.142 3.097 1.00 0.00 H new ATOM 293 N LYS A 18 -1.848 -8.946 3.810 1.00 0.00 N ATOM 294 CA LYS A 18 -1.717 -10.383 4.019 1.00 0.00 C ATOM 295 C LYS A 18 -2.701 -11.176 3.168 1.00 0.00 C ATOM 296 O LYS A 18 -2.392 -12.278 2.717 1.00 0.00 O ATOM 297 CB LYS A 18 -1.911 -10.727 5.496 1.00 0.00 C ATOM 298 CG LYS A 18 -0.685 -11.355 6.139 1.00 0.00 C ATOM 299 CD LYS A 18 0.228 -10.299 6.745 1.00 0.00 C ATOM 300 CE LYS A 18 1.402 -9.981 5.834 1.00 0.00 C ATOM 301 NZ LYS A 18 2.694 -9.973 6.570 1.00 0.00 N ATOM 0 H LYS A 18 -2.371 -8.457 4.537 1.00 0.00 H new ATOM 0 HA LYS A 18 -0.710 -10.663 3.711 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -2.173 -9.820 6.041 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -2.754 -11.412 5.594 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -0.997 -12.056 6.913 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -0.135 -11.929 5.393 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -0.343 -9.390 6.934 1.00 0.00 H new ATOM 0 HD3 LYS A 18 0.599 -10.648 7.708 1.00 0.00 H new ATOM 0 HE2 LYS A 18 1.447 -10.717 5.031 1.00 0.00 H new ATOM 0 HE3 LYS A 18 1.245 -9.009 5.367 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 3.468 -9.752 5.911 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 2.662 -9.253 7.320 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 2.858 -10.908 6.994 1.00 0.00 H new ATOM 315 N SER A 19 -3.880 -10.626 2.948 1.00 0.00 N ATOM 316 CA SER A 19 -4.893 -11.306 2.161 1.00 0.00 C ATOM 317 C SER A 19 -5.305 -10.465 0.959 1.00 0.00 C ATOM 318 O SER A 19 -5.312 -9.233 1.024 1.00 0.00 O ATOM 319 CB SER A 19 -6.104 -11.628 3.036 1.00 0.00 C ATOM 320 OG SER A 19 -5.695 -11.948 4.356 1.00 0.00 O ATOM 0 H SER A 19 -4.160 -9.712 3.302 1.00 0.00 H new ATOM 0 HA SER A 19 -4.472 -12.239 1.786 1.00 0.00 H new ATOM 0 HB2 SER A 19 -6.782 -10.775 3.056 1.00 0.00 H new ATOM 0 HB3 SER A 19 -6.657 -12.464 2.608 1.00 0.00 H new ATOM 0 HG SER A 19 -6.483 -12.150 4.903 1.00 0.00 H new ATOM 326 N ARG A 20 -5.620 -11.140 -0.139 1.00 0.00 N ATOM 327 CA ARG A 20 -6.009 -10.479 -1.377 1.00 0.00 C ATOM 328 C ARG A 20 -7.261 -9.634 -1.177 1.00 0.00 C ATOM 329 O ARG A 20 -7.321 -8.482 -1.606 1.00 0.00 O ATOM 330 CB ARG A 20 -6.252 -11.522 -2.467 1.00 0.00 C ATOM 331 CG ARG A 20 -6.010 -11.003 -3.872 1.00 0.00 C ATOM 332 CD ARG A 20 -6.328 -12.057 -4.920 1.00 0.00 C ATOM 333 NE ARG A 20 -7.671 -12.614 -4.749 1.00 0.00 N ATOM 334 CZ ARG A 20 -8.685 -12.388 -5.585 1.00 0.00 C ATOM 335 NH1 ARG A 20 -8.501 -11.640 -6.668 1.00 0.00 N ATOM 336 NH2 ARG A 20 -9.884 -12.910 -5.335 1.00 0.00 N ATOM 0 H ARG A 20 -5.613 -12.158 -0.196 1.00 0.00 H new ATOM 0 HA ARG A 20 -5.198 -9.818 -1.682 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -5.603 -12.379 -2.289 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -7.279 -11.880 -2.393 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -6.625 -10.120 -4.045 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -4.970 -10.692 -3.972 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -6.242 -11.617 -5.914 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -5.593 -12.860 -4.862 1.00 0.00 H new ATOM 0 HE ARG A 20 -7.842 -13.212 -3.940 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -7.583 -11.238 -6.860 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -9.277 -11.468 -7.307 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -10.027 -13.483 -4.504 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -10.659 -12.737 -5.975 1.00 0.00 H new ATOM 350 N THR A 21 -8.248 -10.202 -0.495 1.00 0.00 N ATOM 351 CA THR A 21 -9.494 -9.502 -0.232 1.00 0.00 C ATOM 352 C THR A 21 -9.261 -8.308 0.699 1.00 0.00 C ATOM 353 O THR A 21 -9.977 -7.308 0.630 1.00 0.00 O ATOM 354 CB THR A 21 -10.560 -10.466 0.352 1.00 0.00 C ATOM 355 OG1 THR A 21 -11.815 -10.269 -0.313 1.00 0.00 O ATOM 356 CG2 THR A 21 -10.739 -10.282 1.853 1.00 0.00 C ATOM 0 H THR A 21 -8.207 -11.147 -0.114 1.00 0.00 H new ATOM 0 HA THR A 21 -9.874 -9.120 -1.179 1.00 0.00 H new ATOM 0 HB THR A 21 -10.207 -11.483 0.184 1.00 0.00 H new ATOM 0 HG1 THR A 21 -12.483 -10.882 0.060 1.00 0.00 H new ATOM 0 HG21 THR A 21 -11.495 -10.978 2.217 1.00 0.00 H new ATOM 0 HG22 THR A 21 -9.793 -10.476 2.359 1.00 0.00 H new ATOM 0 HG23 THR A 21 -11.057 -9.260 2.059 1.00 0.00 H new ATOM 364 N ILE A 22 -8.185 -8.368 1.477 1.00 0.00 N ATOM 365 CA ILE A 22 -7.808 -7.260 2.338 1.00 0.00 C ATOM 366 C ILE A 22 -7.199 -6.132 1.507 1.00 0.00 C ATOM 367 O ILE A 22 -7.493 -4.958 1.731 1.00 0.00 O ATOM 368 CB ILE A 22 -6.821 -7.723 3.439 1.00 0.00 C ATOM 369 CG1 ILE A 22 -7.591 -8.147 4.688 1.00 0.00 C ATOM 370 CG2 ILE A 22 -5.810 -6.638 3.786 1.00 0.00 C ATOM 371 CD1 ILE A 22 -6.793 -9.042 5.607 1.00 0.00 C ATOM 0 H ILE A 22 -7.561 -9.173 1.527 1.00 0.00 H new ATOM 0 HA ILE A 22 -8.706 -6.886 2.831 1.00 0.00 H new ATOM 0 HB ILE A 22 -6.266 -8.576 3.049 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -7.899 -7.257 5.236 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -8.501 -8.666 4.387 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -5.137 -7.003 4.562 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -5.234 -6.380 2.897 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -6.335 -5.754 4.148 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -7.399 -9.306 6.474 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -6.508 -9.949 5.074 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -5.896 -8.518 5.937 1.00 0.00 H new ATOM 382 N LEU A 23 -6.394 -6.501 0.516 1.00 0.00 N ATOM 383 CA LEU A 23 -5.764 -5.524 -0.361 1.00 0.00 C ATOM 384 C LEU A 23 -6.803 -4.801 -1.214 1.00 0.00 C ATOM 385 O LEU A 23 -6.786 -3.575 -1.303 1.00 0.00 O ATOM 386 CB LEU A 23 -4.720 -6.198 -1.258 1.00 0.00 C ATOM 387 CG LEU A 23 -3.569 -5.306 -1.749 1.00 0.00 C ATOM 388 CD1 LEU A 23 -3.614 -5.180 -3.259 1.00 0.00 C ATOM 389 CD2 LEU A 23 -3.604 -3.928 -1.104 1.00 0.00 C ATOM 0 H LEU A 23 -6.163 -7.471 0.301 1.00 0.00 H new ATOM 0 HA LEU A 23 -5.264 -4.786 0.266 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -4.292 -7.040 -0.713 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -5.231 -6.609 -2.129 1.00 0.00 H new ATOM 0 HG LEU A 23 -2.634 -5.782 -1.454 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -2.794 -4.546 -3.596 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -3.517 -6.168 -3.710 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -4.563 -4.736 -3.559 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -2.773 -3.330 -1.479 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -4.545 -3.436 -1.349 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -3.518 -4.030 -0.022 1.00 0.00 H new ATOM 401 N GLN A 24 -7.704 -5.551 -1.843 1.00 0.00 N ATOM 402 CA GLN A 24 -8.724 -4.940 -2.692 1.00 0.00 C ATOM 403 C GLN A 24 -9.682 -4.088 -1.859 1.00 0.00 C ATOM 404 O GLN A 24 -10.203 -3.081 -2.337 1.00 0.00 O ATOM 405 CB GLN A 24 -9.495 -5.998 -3.488 1.00 0.00 C ATOM 406 CG GLN A 24 -10.096 -7.104 -2.639 1.00 0.00 C ATOM 407 CD GLN A 24 -11.604 -7.005 -2.541 1.00 0.00 C ATOM 408 OE1 GLN A 24 -12.311 -7.050 -3.548 1.00 0.00 O ATOM 409 NE2 GLN A 24 -12.106 -6.876 -1.328 1.00 0.00 N ATOM 0 H GLN A 24 -7.750 -6.568 -1.783 1.00 0.00 H new ATOM 0 HA GLN A 24 -8.216 -4.291 -3.406 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -10.294 -5.507 -4.043 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -8.824 -6.444 -4.222 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -9.825 -8.071 -3.063 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -9.667 -7.063 -1.638 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -11.485 -6.843 -0.520 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -13.116 -6.809 -1.198 1.00 0.00 H new ATOM 418 N GLN A 25 -9.806 -4.422 -0.581 1.00 0.00 N ATOM 419 CA GLN A 25 -10.587 -3.612 0.342 1.00 0.00 C ATOM 420 C GLN A 25 -9.823 -2.336 0.685 1.00 0.00 C ATOM 421 O GLN A 25 -10.395 -1.247 0.744 1.00 0.00 O ATOM 422 CB GLN A 25 -10.891 -4.398 1.620 1.00 0.00 C ATOM 423 CG GLN A 25 -12.228 -5.119 1.593 1.00 0.00 C ATOM 424 CD GLN A 25 -12.695 -5.530 2.975 1.00 0.00 C ATOM 425 OE1 GLN A 25 -12.598 -4.758 3.930 1.00 0.00 O ATOM 426 NE2 GLN A 25 -13.205 -6.750 3.095 1.00 0.00 N ATOM 0 H GLN A 25 -9.376 -5.247 -0.162 1.00 0.00 H new ATOM 0 HA GLN A 25 -11.530 -3.349 -0.136 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -10.098 -5.128 1.784 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -10.875 -3.714 2.469 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -12.977 -4.471 1.138 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -12.147 -6.004 0.962 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -13.268 -7.359 2.279 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -13.534 -7.078 4.003 1.00 0.00 H new ATOM 435 N HIS A 26 -8.527 -2.492 0.907 1.00 0.00 N ATOM 436 CA HIS A 26 -7.668 -1.379 1.272 1.00 0.00 C ATOM 437 C HIS A 26 -7.490 -0.405 0.110 1.00 0.00 C ATOM 438 O HIS A 26 -7.577 0.806 0.293 1.00 0.00 O ATOM 439 CB HIS A 26 -6.295 -1.901 1.736 1.00 0.00 C ATOM 440 CG HIS A 26 -5.293 -0.817 2.002 1.00 0.00 C ATOM 441 ND1 HIS A 26 -4.931 -0.389 3.269 1.00 0.00 N ATOM 442 CD2 HIS A 26 -4.616 -0.028 1.130 1.00 0.00 C ATOM 443 CE1 HIS A 26 -4.068 0.632 3.123 1.00 0.00 C ATOM 444 NE2 HIS A 26 -3.858 0.873 1.850 1.00 0.00 N ATOM 0 H HIS A 26 -8.045 -3.388 0.840 1.00 0.00 H new ATOM 0 HA HIS A 26 -8.147 -0.842 2.090 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -6.428 -2.490 2.643 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -5.896 -2.573 0.976 1.00 0.00 H new ATOM 0 HD1 HIS A 26 -5.260 -0.778 4.153 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -4.663 -0.094 0.053 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -3.613 1.176 3.937 1.00 0.00 H new ATOM 452 N MET A 27 -7.103 -0.930 -1.045 1.00 0.00 N ATOM 453 CA MET A 27 -6.725 -0.090 -2.175 1.00 0.00 C ATOM 454 C MET A 27 -7.921 0.639 -2.765 1.00 0.00 C ATOM 455 O MET A 27 -7.761 1.645 -3.451 1.00 0.00 O ATOM 456 CB MET A 27 -6.027 -0.915 -3.252 1.00 0.00 C ATOM 457 CG MET A 27 -4.519 -0.977 -3.080 1.00 0.00 C ATOM 458 SD MET A 27 -3.628 -0.519 -4.578 1.00 0.00 S ATOM 459 CE MET A 27 -3.706 -2.059 -5.490 1.00 0.00 C ATOM 0 H MET A 27 -7.042 -1.932 -1.225 1.00 0.00 H new ATOM 0 HA MET A 27 -6.031 0.661 -1.799 1.00 0.00 H new ATOM 0 HB2 MET A 27 -6.429 -1.928 -3.241 1.00 0.00 H new ATOM 0 HB3 MET A 27 -6.257 -0.492 -4.230 1.00 0.00 H new ATOM 0 HG2 MET A 27 -4.223 -0.312 -2.268 1.00 0.00 H new ATOM 0 HG3 MET A 27 -4.232 -1.987 -2.786 1.00 0.00 H new ATOM 0 HE1 MET A 27 -3.495 -1.870 -6.542 1.00 0.00 H new ATOM 0 HE2 MET A 27 -2.968 -2.756 -5.092 1.00 0.00 H new ATOM 0 HE3 MET A 27 -4.702 -2.490 -5.392 1.00 0.00 H new ATOM 469 N LYS A 28 -9.119 0.191 -2.428 1.00 0.00 N ATOM 470 CA LYS A 28 -10.325 0.885 -2.854 1.00 0.00 C ATOM 471 C LYS A 28 -10.640 2.011 -1.883 1.00 0.00 C ATOM 472 O LYS A 28 -11.377 2.942 -2.205 1.00 0.00 O ATOM 473 CB LYS A 28 -11.500 -0.084 -2.943 1.00 0.00 C ATOM 474 CG LYS A 28 -11.791 -0.555 -4.359 1.00 0.00 C ATOM 475 CD LYS A 28 -10.561 -1.171 -5.006 1.00 0.00 C ATOM 476 CE LYS A 28 -10.904 -2.461 -5.726 1.00 0.00 C ATOM 477 NZ LYS A 28 -9.826 -2.885 -6.657 1.00 0.00 N ATOM 0 H LYS A 28 -9.283 -0.644 -1.865 1.00 0.00 H new ATOM 0 HA LYS A 28 -10.156 1.306 -3.845 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -11.294 -0.951 -2.315 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -12.390 0.398 -2.539 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -12.599 -1.287 -4.341 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -12.136 0.287 -4.960 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -10.126 -0.463 -5.711 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -9.806 -1.367 -4.244 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -11.080 -3.249 -4.993 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -11.832 -2.329 -6.282 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -10.102 -3.770 -7.128 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -9.674 -2.145 -7.372 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -8.946 -3.036 -6.124 1.00 0.00 H new ATOM 491 N LYS A 29 -10.016 1.946 -0.719 1.00 0.00 N ATOM 492 CA LYS A 29 -10.143 2.986 0.289 1.00 0.00 C ATOM 493 C LYS A 29 -9.026 4.007 0.107 1.00 0.00 C ATOM 494 O LYS A 29 -9.256 5.216 0.128 1.00 0.00 O ATOM 495 CB LYS A 29 -10.087 2.361 1.687 1.00 0.00 C ATOM 496 CG LYS A 29 -10.329 3.345 2.819 1.00 0.00 C ATOM 497 CD LYS A 29 -9.063 3.583 3.620 1.00 0.00 C ATOM 498 CE LYS A 29 -9.269 3.273 5.092 1.00 0.00 C ATOM 499 NZ LYS A 29 -8.013 3.431 5.869 1.00 0.00 N ATOM 0 H LYS A 29 -9.409 1.173 -0.446 1.00 0.00 H new ATOM 0 HA LYS A 29 -11.101 3.493 0.178 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -10.830 1.565 1.747 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -9.111 1.897 1.826 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -10.688 4.290 2.412 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -11.111 2.963 3.475 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -8.259 2.961 3.225 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -8.749 4.621 3.506 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -10.034 3.934 5.499 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -9.638 2.253 5.201 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -8.194 3.211 6.869 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -7.290 2.782 5.497 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -7.674 4.411 5.786 1.00 0.00 H new ATOM 513 N CYS A 30 -7.833 3.493 -0.163 1.00 0.00 N ATOM 514 CA CYS A 30 -6.675 4.318 -0.448 1.00 0.00 C ATOM 515 C CYS A 30 -6.859 5.041 -1.778 1.00 0.00 C ATOM 516 O CYS A 30 -6.770 6.267 -1.850 1.00 0.00 O ATOM 517 CB CYS A 30 -5.422 3.440 -0.496 1.00 0.00 C ATOM 518 SG CYS A 30 -4.018 4.063 0.484 1.00 0.00 S ATOM 0 H CYS A 30 -7.645 2.491 -0.190 1.00 0.00 H new ATOM 0 HA CYS A 30 -6.563 5.063 0.340 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -5.680 2.442 -0.142 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -5.106 3.338 -1.534 1.00 0.00 H new ATOM 0 HG CYS A 30 -3.565 3.112 1.246 1.00 0.00 H new