USER MOD reduce.3.24.130724 H: found=0, std=0, add=200, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 197 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 12 CYS SG : rot -154:sc= 2.32 USER MOD Set 1.2: A 13 HIS : no HD1:sc= -0.0201 X(o=4.2,f=4.2) USER MOD Set 1.3: A 15 CYS SG : rot 53:sc= 2.1 USER MOD Set 1.4: A 28 HIS : no HD1:sc= -0.229 K(o=4.2,f=0.47) USER MOD Set 1.5: A 29 MET CE :methyl -157:sc= 0 (180deg=-0.147) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 ASN : amide:sc= 1.27 K(o=1.3,f=-5!) USER MOD ----------------------------------------------------------------- ATOM 87 N LEU A 9 6.192 3.188 -4.636 1.00 0.00 N ATOM 88 CA LEU A 9 5.608 3.031 -5.979 1.00 0.00 C ATOM 89 C LEU A 9 4.096 2.733 -6.000 1.00 0.00 C ATOM 90 O LEU A 9 3.434 3.051 -6.990 1.00 0.00 O ATOM 91 CB LEU A 9 6.375 1.906 -6.702 1.00 0.00 C ATOM 92 CG LEU A 9 7.832 2.224 -7.091 1.00 0.00 C ATOM 93 CD1 LEU A 9 8.471 0.987 -7.722 1.00 0.00 C ATOM 94 CD2 LEU A 9 7.940 3.371 -8.099 1.00 0.00 C ATOM 0 HA LEU A 9 5.710 3.992 -6.484 1.00 0.00 H new ATOM 0 HB2 LEU A 9 6.375 1.024 -6.062 1.00 0.00 H new ATOM 0 HB3 LEU A 9 5.827 1.643 -7.607 1.00 0.00 H new ATOM 0 HG LEU A 9 8.343 2.522 -6.175 1.00 0.00 H new ATOM 0 HD11 LEU A 9 9.502 1.210 -7.998 1.00 0.00 H new ATOM 0 HD12 LEU A 9 8.457 0.165 -7.006 1.00 0.00 H new ATOM 0 HD13 LEU A 9 7.911 0.702 -8.613 1.00 0.00 H new ATOM 0 HD21 LEU A 9 8.989 3.550 -8.335 1.00 0.00 H new ATOM 0 HD22 LEU A 9 7.403 3.107 -9.010 1.00 0.00 H new ATOM 0 HD23 LEU A 9 7.505 4.274 -7.670 1.00 0.00 H new ATOM 106 N TYR A 10 3.544 2.146 -4.933 1.00 0.00 N ATOM 107 CA TYR A 10 2.150 1.680 -4.860 1.00 0.00 C ATOM 108 C TYR A 10 1.417 2.299 -3.665 1.00 0.00 C ATOM 109 O TYR A 10 2.022 2.504 -2.616 1.00 0.00 O ATOM 110 CB TYR A 10 2.127 0.146 -4.803 1.00 0.00 C ATOM 111 CG TYR A 10 2.809 -0.498 -5.997 1.00 0.00 C ATOM 112 CD1 TYR A 10 4.198 -0.730 -5.971 1.00 0.00 C ATOM 113 CD2 TYR A 10 2.069 -0.796 -7.157 1.00 0.00 C ATOM 114 CE1 TYR A 10 4.855 -1.229 -7.112 1.00 0.00 C ATOM 115 CE2 TYR A 10 2.720 -1.309 -8.295 1.00 0.00 C ATOM 116 CZ TYR A 10 4.115 -1.518 -8.280 1.00 0.00 C ATOM 117 OH TYR A 10 4.737 -2.006 -9.388 1.00 0.00 O ATOM 0 H TYR A 10 4.065 1.976 -4.073 1.00 0.00 H new ATOM 0 HA TYR A 10 1.620 2.005 -5.755 1.00 0.00 H new ATOM 0 HB2 TYR A 10 2.617 -0.186 -3.888 1.00 0.00 H new ATOM 0 HB3 TYR A 10 1.093 -0.196 -4.753 1.00 0.00 H new ATOM 0 HD1 TYR A 10 4.761 -0.524 -5.073 1.00 0.00 H new ATOM 0 HD2 TYR A 10 1.002 -0.631 -7.174 1.00 0.00 H new ATOM 0 HE1 TYR A 10 5.923 -1.390 -7.094 1.00 0.00 H new ATOM 0 HE2 TYR A 10 2.150 -1.543 -9.182 1.00 0.00 H new ATOM 0 HH TYR A 10 4.076 -2.149 -10.098 1.00 0.00 H new ATOM 127 N ASP A 11 0.119 2.585 -3.801 1.00 0.00 N ATOM 128 CA ASP A 11 -0.669 3.335 -2.811 1.00 0.00 C ATOM 129 C ASP A 11 -2.021 2.686 -2.457 1.00 0.00 C ATOM 130 O ASP A 11 -2.703 2.113 -3.312 1.00 0.00 O ATOM 131 CB ASP A 11 -0.855 4.788 -3.280 1.00 0.00 C ATOM 132 CG ASP A 11 -1.796 4.927 -4.492 1.00 0.00 C ATOM 133 OD1 ASP A 11 -1.381 4.600 -5.629 1.00 0.00 O ATOM 134 OD2 ASP A 11 -2.940 5.411 -4.317 1.00 0.00 O ATOM 0 H ASP A 11 -0.425 2.298 -4.615 1.00 0.00 H new ATOM 0 HA ASP A 11 -0.096 3.318 -1.884 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -1.249 5.380 -2.454 1.00 0.00 H new ATOM 0 HB3 ASP A 11 0.118 5.206 -3.536 1.00 0.00 H new ATOM 139 N CYS A 12 -2.406 2.809 -1.185 1.00 0.00 N ATOM 140 CA CYS A 12 -3.708 2.435 -0.643 1.00 0.00 C ATOM 141 C CYS A 12 -4.764 3.512 -0.954 1.00 0.00 C ATOM 142 O CYS A 12 -4.549 4.703 -0.708 1.00 0.00 O ATOM 143 CB CYS A 12 -3.540 2.217 0.865 1.00 0.00 C ATOM 144 SG CYS A 12 -5.134 1.789 1.625 1.00 0.00 S ATOM 0 H CYS A 12 -1.785 3.192 -0.472 1.00 0.00 H new ATOM 0 HA CYS A 12 -4.065 1.516 -1.107 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -2.818 1.420 1.045 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -3.140 3.120 1.327 1.00 0.00 H new ATOM 0 HG CYS A 12 -5.122 2.129 2.880 1.00 0.00 H new ATOM 149 N HIS A 13 -5.929 3.086 -1.447 1.00 0.00 N ATOM 150 CA HIS A 13 -7.078 3.957 -1.719 1.00 0.00 C ATOM 151 C HIS A 13 -8.074 4.059 -0.542 1.00 0.00 C ATOM 152 O HIS A 13 -9.106 4.723 -0.670 1.00 0.00 O ATOM 153 CB HIS A 13 -7.730 3.548 -3.050 1.00 0.00 C ATOM 154 CG HIS A 13 -8.277 2.143 -3.094 1.00 0.00 C ATOM 155 ND1 HIS A 13 -7.676 1.053 -3.688 1.00 0.00 N ATOM 156 CD2 HIS A 13 -9.496 1.727 -2.631 1.00 0.00 C ATOM 157 CE1 HIS A 13 -8.513 0.007 -3.588 1.00 0.00 C ATOM 158 NE2 HIS A 13 -9.638 0.366 -2.941 1.00 0.00 N ATOM 0 H HIS A 13 -6.105 2.107 -1.673 1.00 0.00 H new ATOM 0 HA HIS A 13 -6.711 4.978 -1.824 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -8.541 4.243 -3.267 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -6.993 3.659 -3.846 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -10.222 2.339 -2.117 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -8.312 -0.982 -3.972 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -10.434 -0.232 -2.720 1.00 0.00 H new ATOM 166 N ILE A 14 -7.778 3.431 0.606 1.00 0.00 N ATOM 167 CA ILE A 14 -8.614 3.469 1.824 1.00 0.00 C ATOM 168 C ILE A 14 -8.031 4.417 2.888 1.00 0.00 C ATOM 169 O ILE A 14 -8.778 5.181 3.505 1.00 0.00 O ATOM 170 CB ILE A 14 -8.798 2.057 2.419 1.00 0.00 C ATOM 171 CG1 ILE A 14 -9.186 0.978 1.389 1.00 0.00 C ATOM 172 CG2 ILE A 14 -9.811 2.073 3.580 1.00 0.00 C ATOM 173 CD1 ILE A 14 -10.544 1.159 0.716 1.00 0.00 C ATOM 0 H ILE A 14 -6.934 2.870 0.720 1.00 0.00 H new ATOM 0 HA ILE A 14 -9.589 3.853 1.526 1.00 0.00 H new ATOM 0 HB ILE A 14 -7.814 1.776 2.793 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -8.419 0.949 0.615 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -9.174 0.008 1.886 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -9.921 1.065 3.980 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -9.453 2.739 4.366 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -10.776 2.426 3.216 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -10.713 0.344 0.012 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -11.329 1.153 1.473 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -10.562 2.109 0.182 1.00 0.00 H new ATOM 185 N CYS A 15 -6.706 4.370 3.098 1.00 0.00 N ATOM 186 CA CYS A 15 -5.995 5.077 4.176 1.00 0.00 C ATOM 187 C CYS A 15 -4.742 5.855 3.727 1.00 0.00 C ATOM 188 O CYS A 15 -4.038 6.451 4.547 1.00 0.00 O ATOM 189 CB CYS A 15 -5.712 4.115 5.330 1.00 0.00 C ATOM 190 SG CYS A 15 -4.437 2.888 4.936 1.00 0.00 S ATOM 0 H CYS A 15 -6.081 3.823 2.505 1.00 0.00 H new ATOM 0 HA CYS A 15 -6.664 5.863 4.525 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -5.400 4.687 6.204 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -6.634 3.599 5.599 1.00 0.00 H new ATOM 0 HG CYS A 15 -3.374 3.493 4.496 1.00 0.00 H new ATOM 195 N GLU A 16 -4.501 5.901 2.415 1.00 0.00 N ATOM 196 CA GLU A 16 -3.487 6.742 1.764 1.00 0.00 C ATOM 197 C GLU A 16 -2.017 6.388 2.090 1.00 0.00 C ATOM 198 O GLU A 16 -1.097 7.146 1.765 1.00 0.00 O ATOM 199 CB GLU A 16 -3.853 8.220 1.996 1.00 0.00 C ATOM 200 CG GLU A 16 -3.590 9.079 0.755 1.00 0.00 C ATOM 201 CD GLU A 16 -3.952 10.553 1.015 1.00 0.00 C ATOM 202 OE1 GLU A 16 -3.078 11.330 1.472 1.00 0.00 O ATOM 203 OE2 GLU A 16 -5.115 10.954 0.757 1.00 0.00 O ATOM 0 H GLU A 16 -5.025 5.333 1.749 1.00 0.00 H new ATOM 0 HA GLU A 16 -3.517 6.531 0.695 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -4.905 8.294 2.271 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -3.276 8.609 2.835 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -2.540 9.003 0.472 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -4.174 8.700 -0.084 1.00 0.00 H new ATOM 210 N ARG A 17 -1.781 5.218 2.700 1.00 0.00 N ATOM 211 CA ARG A 17 -0.442 4.625 2.887 1.00 0.00 C ATOM 212 C ARG A 17 0.175 4.179 1.562 1.00 0.00 C ATOM 213 O ARG A 17 -0.515 4.027 0.554 1.00 0.00 O ATOM 214 CB ARG A 17 -0.511 3.454 3.878 1.00 0.00 C ATOM 215 CG ARG A 17 -0.684 3.965 5.311 1.00 0.00 C ATOM 216 CD ARG A 17 -0.834 2.776 6.259 1.00 0.00 C ATOM 217 NE ARG A 17 -0.996 3.206 7.661 1.00 0.00 N ATOM 218 CZ ARG A 17 -2.100 3.604 8.271 1.00 0.00 C ATOM 219 NH1 ARG A 17 -3.259 3.681 7.682 1.00 0.00 N ATOM 220 NH2 ARG A 17 -2.058 3.942 9.527 1.00 0.00 N ATOM 0 H ARG A 17 -2.529 4.642 3.087 1.00 0.00 H new ATOM 0 HA ARG A 17 0.207 5.398 3.299 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -1.343 2.800 3.617 1.00 0.00 H new ATOM 0 HB3 ARG A 17 0.398 2.857 3.807 1.00 0.00 H new ATOM 0 HG2 ARG A 17 0.176 4.568 5.600 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -1.561 4.609 5.376 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -1.697 2.180 5.960 1.00 0.00 H new ATOM 0 HD3 ARG A 17 0.042 2.133 6.176 1.00 0.00 H new ATOM 0 HE ARG A 17 -0.150 3.195 8.231 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -3.349 3.427 6.698 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -4.077 3.995 8.204 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -1.176 3.899 10.037 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -2.907 4.250 10.001 1.00 0.00 H new ATOM 234 N LYS A 18 1.494 3.969 1.575 1.00 0.00 N ATOM 235 CA LYS A 18 2.305 3.669 0.377 1.00 0.00 C ATOM 236 C LYS A 18 3.374 2.597 0.613 1.00 0.00 C ATOM 237 O LYS A 18 3.892 2.468 1.724 1.00 0.00 O ATOM 238 CB LYS A 18 2.936 4.954 -0.183 1.00 0.00 C ATOM 239 CG LYS A 18 1.902 5.978 -0.679 1.00 0.00 C ATOM 240 CD LYS A 18 2.532 7.155 -1.439 1.00 0.00 C ATOM 241 CE LYS A 18 3.427 8.018 -0.536 1.00 0.00 C ATOM 242 NZ LYS A 18 3.955 9.202 -1.263 1.00 0.00 N ATOM 0 H LYS A 18 2.045 4.002 2.433 1.00 0.00 H new ATOM 0 HA LYS A 18 1.619 3.252 -0.360 1.00 0.00 H new ATOM 0 HB2 LYS A 18 3.550 5.415 0.591 1.00 0.00 H new ATOM 0 HB3 LYS A 18 3.602 4.694 -1.006 1.00 0.00 H new ATOM 0 HG2 LYS A 18 1.186 5.476 -1.329 1.00 0.00 H new ATOM 0 HG3 LYS A 18 1.343 6.362 0.174 1.00 0.00 H new ATOM 0 HD2 LYS A 18 3.121 6.773 -2.273 1.00 0.00 H new ATOM 0 HD3 LYS A 18 1.743 7.775 -1.864 1.00 0.00 H new ATOM 0 HE2 LYS A 18 2.858 8.348 0.333 1.00 0.00 H new ATOM 0 HE3 LYS A 18 4.258 7.418 -0.165 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 4.555 9.762 -0.624 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 4.518 8.886 -2.078 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 3.162 9.787 -1.596 1.00 0.00 H new ATOM 256 N PHE A 19 3.706 1.850 -0.444 1.00 0.00 N ATOM 257 CA PHE A 19 4.529 0.637 -0.404 1.00 0.00 C ATOM 258 C PHE A 19 5.566 0.563 -1.534 1.00 0.00 C ATOM 259 O PHE A 19 5.446 1.229 -2.570 1.00 0.00 O ATOM 260 CB PHE A 19 3.591 -0.575 -0.474 1.00 0.00 C ATOM 261 CG PHE A 19 2.506 -0.543 0.586 1.00 0.00 C ATOM 262 CD1 PHE A 19 2.767 -1.063 1.868 1.00 0.00 C ATOM 263 CD2 PHE A 19 1.286 0.114 0.331 1.00 0.00 C ATOM 264 CE1 PHE A 19 1.818 -0.916 2.892 1.00 0.00 C ATOM 265 CE2 PHE A 19 0.341 0.269 1.358 1.00 0.00 C ATOM 266 CZ PHE A 19 0.613 -0.240 2.638 1.00 0.00 C ATOM 0 H PHE A 19 3.397 2.082 -1.388 1.00 0.00 H new ATOM 0 HA PHE A 19 5.100 0.650 0.524 1.00 0.00 H new ATOM 0 HB2 PHE A 19 3.128 -0.613 -1.460 1.00 0.00 H new ATOM 0 HB3 PHE A 19 4.176 -1.488 -0.361 1.00 0.00 H new ATOM 0 HD1 PHE A 19 3.698 -1.575 2.064 1.00 0.00 H new ATOM 0 HD2 PHE A 19 1.077 0.499 -0.656 1.00 0.00 H new ATOM 0 HE1 PHE A 19 2.014 -1.322 3.873 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -0.592 0.778 1.164 1.00 0.00 H new ATOM 0 HZ PHE A 19 -0.108 -0.111 3.432 1.00 0.00 H new ATOM 276 N LYS A 20 6.585 -0.283 -1.335 1.00 0.00 N ATOM 277 CA LYS A 20 7.722 -0.447 -2.256 1.00 0.00 C ATOM 278 C LYS A 20 7.402 -1.323 -3.470 1.00 0.00 C ATOM 279 O LYS A 20 7.841 -1.015 -4.577 1.00 0.00 O ATOM 280 CB LYS A 20 8.937 -1.012 -1.498 1.00 0.00 C ATOM 281 CG LYS A 20 9.314 -0.180 -0.260 1.00 0.00 C ATOM 282 CD LYS A 20 10.750 -0.420 0.225 1.00 0.00 C ATOM 283 CE LYS A 20 11.754 0.341 -0.652 1.00 0.00 C ATOM 284 NZ LYS A 20 13.140 0.206 -0.141 1.00 0.00 N ATOM 0 H LYS A 20 6.645 -0.885 -0.514 1.00 0.00 H new ATOM 0 HA LYS A 20 7.952 0.545 -2.645 1.00 0.00 H new ATOM 0 HB2 LYS A 20 8.722 -2.035 -1.189 1.00 0.00 H new ATOM 0 HB3 LYS A 20 9.791 -1.056 -2.173 1.00 0.00 H new ATOM 0 HG2 LYS A 20 9.189 0.878 -0.491 1.00 0.00 H new ATOM 0 HG3 LYS A 20 8.622 -0.413 0.549 1.00 0.00 H new ATOM 0 HD2 LYS A 20 10.848 -0.097 1.262 1.00 0.00 H new ATOM 0 HD3 LYS A 20 10.974 -1.487 0.201 1.00 0.00 H new ATOM 0 HE2 LYS A 20 11.704 -0.036 -1.673 1.00 0.00 H new ATOM 0 HE3 LYS A 20 11.480 1.395 -0.688 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 13.790 0.733 -0.758 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 13.193 0.589 0.825 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 13.410 -0.798 -0.131 1.00 0.00 H new ATOM 298 N ASN A 21 6.627 -2.391 -3.268 1.00 0.00 N ATOM 299 CA ASN A 21 6.170 -3.314 -4.314 1.00 0.00 C ATOM 300 C ASN A 21 4.640 -3.475 -4.298 1.00 0.00 C ATOM 301 O ASN A 21 3.965 -3.179 -3.308 1.00 0.00 O ATOM 302 CB ASN A 21 6.897 -4.671 -4.196 1.00 0.00 C ATOM 303 CG ASN A 21 6.781 -5.270 -2.813 1.00 0.00 C ATOM 304 OD1 ASN A 21 5.788 -5.875 -2.470 1.00 0.00 O ATOM 305 ND2 ASN A 21 7.748 -5.069 -1.957 1.00 0.00 N ATOM 0 H ASN A 21 6.288 -2.647 -2.341 1.00 0.00 H new ATOM 0 HA ASN A 21 6.427 -2.884 -5.282 1.00 0.00 H new ATOM 0 HB2 ASN A 21 6.483 -5.366 -4.926 1.00 0.00 H new ATOM 0 HB3 ASN A 21 7.950 -4.538 -4.444 1.00 0.00 H new ATOM 0 HD21 ASN A 21 7.666 -5.421 -1.003 1.00 0.00 H new ATOM 0 HD22 ASN A 21 8.585 -4.560 -2.243 1.00 0.00 H new ATOM 312 N GLU A 22 4.102 -3.967 -5.413 1.00 0.00 N ATOM 313 CA GLU A 22 2.663 -4.162 -5.629 1.00 0.00 C ATOM 314 C GLU A 22 2.082 -5.179 -4.637 1.00 0.00 C ATOM 315 O GLU A 22 0.980 -4.991 -4.120 1.00 0.00 O ATOM 316 CB GLU A 22 2.451 -4.629 -7.080 1.00 0.00 C ATOM 317 CG GLU A 22 0.989 -4.533 -7.529 1.00 0.00 C ATOM 318 CD GLU A 22 0.830 -4.918 -9.013 1.00 0.00 C ATOM 319 OE1 GLU A 22 1.039 -6.104 -9.369 1.00 0.00 O ATOM 320 OE2 GLU A 22 0.476 -4.041 -9.838 1.00 0.00 O ATOM 0 H GLU A 22 4.667 -4.249 -6.214 1.00 0.00 H new ATOM 0 HA GLU A 22 2.139 -3.221 -5.460 1.00 0.00 H new ATOM 0 HB2 GLU A 22 3.070 -4.027 -7.745 1.00 0.00 H new ATOM 0 HB3 GLU A 22 2.789 -5.661 -7.178 1.00 0.00 H new ATOM 0 HG2 GLU A 22 0.374 -5.189 -6.913 1.00 0.00 H new ATOM 0 HG3 GLU A 22 0.625 -3.517 -7.374 1.00 0.00 H new ATOM 327 N LEU A 23 2.870 -6.212 -4.319 1.00 0.00 N ATOM 328 CA LEU A 23 2.558 -7.259 -3.349 1.00 0.00 C ATOM 329 C LEU A 23 2.326 -6.688 -1.940 1.00 0.00 C ATOM 330 O LEU A 23 1.309 -6.997 -1.325 1.00 0.00 O ATOM 331 CB LEU A 23 3.699 -8.298 -3.405 1.00 0.00 C ATOM 332 CG LEU A 23 3.668 -9.359 -2.284 1.00 0.00 C ATOM 333 CD1 LEU A 23 2.392 -10.201 -2.310 1.00 0.00 C ATOM 334 CD2 LEU A 23 4.863 -10.301 -2.436 1.00 0.00 C ATOM 0 H LEU A 23 3.784 -6.344 -4.753 1.00 0.00 H new ATOM 0 HA LEU A 23 1.617 -7.746 -3.603 1.00 0.00 H new ATOM 0 HB2 LEU A 23 3.660 -8.807 -4.368 1.00 0.00 H new ATOM 0 HB3 LEU A 23 4.652 -7.772 -3.361 1.00 0.00 H new ATOM 0 HG LEU A 23 3.705 -8.820 -1.337 1.00 0.00 H new ATOM 0 HD11 LEU A 23 2.421 -10.931 -1.501 1.00 0.00 H new ATOM 0 HD12 LEU A 23 1.525 -9.552 -2.182 1.00 0.00 H new ATOM 0 HD13 LEU A 23 2.318 -10.720 -3.265 1.00 0.00 H new ATOM 0 HD21 LEU A 23 4.839 -11.049 -1.644 1.00 0.00 H new ATOM 0 HD22 LEU A 23 4.814 -10.797 -3.405 1.00 0.00 H new ATOM 0 HD23 LEU A 23 5.788 -9.729 -2.367 1.00 0.00 H new ATOM 346 N ASP A 24 3.218 -5.826 -1.444 1.00 0.00 N ATOM 347 CA ASP A 24 3.132 -5.220 -0.109 1.00 0.00 C ATOM 348 C ASP A 24 1.884 -4.342 0.055 1.00 0.00 C ATOM 349 O ASP A 24 1.239 -4.372 1.107 1.00 0.00 O ATOM 350 CB ASP A 24 4.414 -4.440 0.236 1.00 0.00 C ATOM 351 CG ASP A 24 5.469 -5.313 0.938 1.00 0.00 C ATOM 352 OD1 ASP A 24 5.094 -6.093 1.846 1.00 0.00 O ATOM 353 OD2 ASP A 24 6.677 -5.189 0.630 1.00 0.00 O ATOM 0 H ASP A 24 4.038 -5.522 -1.969 1.00 0.00 H new ATOM 0 HA ASP A 24 3.036 -6.040 0.603 1.00 0.00 H new ATOM 0 HB2 ASP A 24 4.840 -4.027 -0.678 1.00 0.00 H new ATOM 0 HB3 ASP A 24 4.160 -3.597 0.879 1.00 0.00 H new ATOM 358 N ARG A 25 1.490 -3.634 -1.010 1.00 0.00 N ATOM 359 CA ARG A 25 0.225 -2.886 -1.055 1.00 0.00 C ATOM 360 C ARG A 25 -0.970 -3.827 -1.132 1.00 0.00 C ATOM 361 O ARG A 25 -1.932 -3.629 -0.394 1.00 0.00 O ATOM 362 CB ARG A 25 0.275 -1.875 -2.210 1.00 0.00 C ATOM 363 CG ARG A 25 -0.877 -0.847 -2.250 1.00 0.00 C ATOM 364 CD ARG A 25 -2.181 -1.335 -2.895 1.00 0.00 C ATOM 365 NE ARG A 25 -1.924 -1.938 -4.215 1.00 0.00 N ATOM 366 CZ ARG A 25 -2.474 -3.033 -4.700 1.00 0.00 C ATOM 367 NH1 ARG A 25 -3.562 -3.535 -4.200 1.00 0.00 N ATOM 368 NH2 ARG A 25 -1.908 -3.664 -5.684 1.00 0.00 N ATOM 0 H ARG A 25 2.039 -3.563 -1.867 1.00 0.00 H new ATOM 0 HA ARG A 25 0.095 -2.325 -0.130 1.00 0.00 H new ATOM 0 HB2 ARG A 25 1.219 -1.333 -2.154 1.00 0.00 H new ATOM 0 HB3 ARG A 25 0.279 -2.426 -3.151 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -1.094 -0.532 -1.229 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -0.534 0.035 -2.790 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -2.661 -2.066 -2.245 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -2.873 -0.500 -3.001 1.00 0.00 H new ATOM 0 HE ARG A 25 -1.252 -1.459 -4.814 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -4.017 -3.080 -3.408 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -3.962 -4.384 -4.599 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -1.037 -3.312 -6.082 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -2.334 -4.511 -6.059 1.00 0.00 H new ATOM 382 N ASP A 26 -0.917 -4.877 -1.957 1.00 0.00 N ATOM 383 CA ASP A 26 -2.025 -5.831 -2.073 1.00 0.00 C ATOM 384 C ASP A 26 -2.319 -6.540 -0.743 1.00 0.00 C ATOM 385 O ASP A 26 -3.483 -6.630 -0.342 1.00 0.00 O ATOM 386 CB ASP A 26 -1.781 -6.888 -3.172 1.00 0.00 C ATOM 387 CG ASP A 26 -2.495 -6.547 -4.488 1.00 0.00 C ATOM 388 OD1 ASP A 26 -3.720 -6.285 -4.465 1.00 0.00 O ATOM 389 OD2 ASP A 26 -1.848 -6.482 -5.556 1.00 0.00 O ATOM 0 H ASP A 26 -0.118 -5.088 -2.555 1.00 0.00 H new ATOM 0 HA ASP A 26 -2.893 -5.235 -2.354 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -0.710 -6.975 -3.356 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -2.124 -7.860 -2.818 1.00 0.00 H new ATOM 394 N ARG A 27 -1.281 -6.994 -0.021 1.00 0.00 N ATOM 395 CA ARG A 27 -1.465 -7.634 1.292 1.00 0.00 C ATOM 396 C ARG A 27 -1.887 -6.662 2.396 1.00 0.00 C ATOM 397 O ARG A 27 -2.539 -7.079 3.350 1.00 0.00 O ATOM 398 CB ARG A 27 -0.279 -8.519 1.697 1.00 0.00 C ATOM 399 CG ARG A 27 1.040 -7.788 1.981 1.00 0.00 C ATOM 400 CD ARG A 27 1.978 -8.716 2.768 1.00 0.00 C ATOM 401 NE ARG A 27 3.327 -8.150 2.953 1.00 0.00 N ATOM 402 CZ ARG A 27 4.285 -8.635 3.723 1.00 0.00 C ATOM 403 NH1 ARG A 27 4.126 -9.692 4.472 1.00 0.00 N ATOM 404 NH2 ARG A 27 5.440 -8.046 3.737 1.00 0.00 N ATOM 0 H ARG A 27 -0.309 -6.930 -0.323 1.00 0.00 H new ATOM 0 HA ARG A 27 -2.313 -8.306 1.164 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -0.559 -9.082 2.588 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -0.105 -9.245 0.903 1.00 0.00 H new ATOM 0 HG2 ARG A 27 1.510 -7.486 1.045 1.00 0.00 H new ATOM 0 HG3 ARG A 27 0.849 -6.878 2.550 1.00 0.00 H new ATOM 0 HD2 ARG A 27 1.540 -8.923 3.744 1.00 0.00 H new ATOM 0 HD3 ARG A 27 2.059 -9.670 2.246 1.00 0.00 H new ATOM 0 HE ARG A 27 3.542 -7.298 2.434 1.00 0.00 H new ATOM 0 HH11 ARG A 27 3.231 -10.182 4.480 1.00 0.00 H new ATOM 0 HH12 ARG A 27 4.896 -10.028 5.050 1.00 0.00 H new ATOM 0 HH21 ARG A 27 5.599 -7.221 3.159 1.00 0.00 H new ATOM 0 HH22 ARG A 27 6.190 -8.408 4.326 1.00 0.00 H new ATOM 418 N HIS A 28 -1.595 -5.369 2.251 1.00 0.00 N ATOM 419 CA HIS A 28 -2.143 -4.335 3.127 1.00 0.00 C ATOM 420 C HIS A 28 -3.654 -4.131 2.919 1.00 0.00 C ATOM 421 O HIS A 28 -4.362 -3.948 3.903 1.00 0.00 O ATOM 422 CB HIS A 28 -1.354 -3.036 2.933 1.00 0.00 C ATOM 423 CG HIS A 28 -2.036 -1.861 3.571 1.00 0.00 C ATOM 424 ND1 HIS A 28 -2.028 -1.540 4.907 1.00 0.00 N ATOM 425 CD2 HIS A 28 -2.837 -0.956 2.933 1.00 0.00 C ATOM 426 CE1 HIS A 28 -2.804 -0.464 5.082 1.00 0.00 C ATOM 427 NE2 HIS A 28 -3.338 -0.065 3.902 1.00 0.00 N ATOM 0 H HIS A 28 -0.974 -5.011 1.525 1.00 0.00 H new ATOM 0 HA HIS A 28 -2.032 -4.663 4.161 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -0.357 -3.151 3.358 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -1.226 -2.846 1.867 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -3.048 -0.929 1.874 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -2.980 0.019 6.032 1.00 0.00 H new ATOM 0 HE2 HIS A 28 -3.972 0.719 3.747 1.00 0.00 H new ATOM 435 N MET A 29 -4.201 -4.229 1.699 1.00 0.00 N ATOM 436 CA MET A 29 -5.655 -4.078 1.489 1.00 0.00 C ATOM 437 C MET A 29 -6.498 -5.095 2.282 1.00 0.00 C ATOM 438 O MET A 29 -7.657 -4.821 2.594 1.00 0.00 O ATOM 439 CB MET A 29 -6.032 -4.165 0.002 1.00 0.00 C ATOM 440 CG MET A 29 -5.204 -3.282 -0.936 1.00 0.00 C ATOM 441 SD MET A 29 -4.922 -1.561 -0.434 1.00 0.00 S ATOM 442 CE MET A 29 -6.593 -0.895 -0.630 1.00 0.00 C ATOM 0 H MET A 29 -3.668 -4.410 0.848 1.00 0.00 H new ATOM 0 HA MET A 29 -5.888 -3.083 1.867 1.00 0.00 H new ATOM 0 HB2 MET A 29 -5.934 -5.201 -0.321 1.00 0.00 H new ATOM 0 HB3 MET A 29 -7.083 -3.896 -0.106 1.00 0.00 H new ATOM 0 HG2 MET A 29 -4.232 -3.756 -1.073 1.00 0.00 H new ATOM 0 HG3 MET A 29 -5.695 -3.272 -1.909 1.00 0.00 H new ATOM 0 HE1 MET A 29 -6.541 0.185 -0.766 1.00 0.00 H new ATOM 0 HE2 MET A 29 -7.065 -1.348 -1.502 1.00 0.00 H new ATOM 0 HE3 MET A 29 -7.181 -1.121 0.260 1.00 0.00 H new ATOM 452 N LEU A 30 -5.912 -6.230 2.681 1.00 0.00 N ATOM 453 CA LEU A 30 -6.548 -7.230 3.551 1.00 0.00 C ATOM 454 C LEU A 30 -6.953 -6.655 4.922 1.00 0.00 C ATOM 455 O LEU A 30 -7.965 -7.081 5.481 1.00 0.00 O ATOM 456 CB LEU A 30 -5.597 -8.428 3.746 1.00 0.00 C ATOM 457 CG LEU A 30 -5.078 -9.093 2.455 1.00 0.00 C ATOM 458 CD1 LEU A 30 -4.124 -10.236 2.808 1.00 0.00 C ATOM 459 CD2 LEU A 30 -6.198 -9.657 1.584 1.00 0.00 C ATOM 0 H LEU A 30 -4.964 -6.485 2.404 1.00 0.00 H new ATOM 0 HA LEU A 30 -7.464 -7.552 3.056 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -4.739 -8.095 4.330 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -6.112 -9.184 4.339 1.00 0.00 H new ATOM 0 HG LEU A 30 -4.569 -8.313 1.889 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -3.760 -10.702 1.892 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -3.280 -9.843 3.375 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -4.651 -10.978 3.408 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -5.770 -10.112 0.691 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -6.751 -10.410 2.145 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -6.873 -8.852 1.294 1.00 0.00 H new ATOM 471 N VAL A 31 -6.232 -5.654 5.449 1.00 0.00 N ATOM 472 CA VAL A 31 -6.575 -5.000 6.732 1.00 0.00 C ATOM 473 C VAL A 31 -7.885 -4.202 6.653 1.00 0.00 C ATOM 474 O VAL A 31 -8.525 -3.953 7.675 1.00 0.00 O ATOM 475 CB VAL A 31 -5.434 -4.119 7.291 1.00 0.00 C ATOM 476 CG1 VAL A 31 -4.056 -4.785 7.185 1.00 0.00 C ATOM 477 CG2 VAL A 31 -5.376 -2.689 6.739 1.00 0.00 C ATOM 0 H VAL A 31 -5.397 -5.272 5.004 1.00 0.00 H new ATOM 0 HA VAL A 31 -6.723 -5.819 7.436 1.00 0.00 H new ATOM 0 HB VAL A 31 -5.698 -4.023 8.344 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -3.297 -4.118 7.593 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -4.059 -5.719 7.747 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -3.832 -4.992 6.139 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -4.541 -2.157 7.195 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -5.239 -2.721 5.658 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -6.307 -2.171 6.971 1.00 0.00 H new