USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 202 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 15 CYS SG : rot -133:sc= -0.581 USER MOD Set 1.2: A 18 CYS SG : rot -106:sc= -1.53 USER MOD Set 1.3: A 22 TYR OH : rot 180:sc= -0.409 USER MOD Set 1.4: A 31 HIS : no HE2:sc= -1.85! X(o=-8.4!,f=-7.9) USER MOD Set 1.5: A 35 HIS : no HE2:sc= -4.01! C(o=-8.4!,f=-9.8!) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 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 SER OG : rot 180:sc= -0.152 USER MOD Single : A 23 ASN : amide:sc= -0.162 K(o=-0.16,f=-1.6!) USER MOD Single : A 24 GLN : amide:sc=-0.00559 K(o=-0.0056,f=-0.8) USER MOD Single : A 27 HIS : no HD1:sc= -0.296 K(o=-0.3,f=-0.87) USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= -2.55 K(o=-2.5,f=-10!) USER MOD Single : A 32 GLN : amide:sc= -0.443 K(o=-0.44,f=-1.6) USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 11 -2.991 -9.547 0.830 1.00 0.00 N ATOM 103 CA LYS A 11 -3.806 -8.341 0.916 1.00 0.00 C ATOM 104 C LYS A 11 -4.419 -8.002 -0.439 1.00 0.00 C ATOM 105 O LYS A 11 -3.856 -8.296 -1.493 1.00 0.00 O ATOM 106 CB LYS A 11 -2.963 -7.166 1.415 1.00 0.00 C ATOM 107 CG LYS A 11 -2.508 -7.312 2.857 1.00 0.00 C ATOM 108 CD LYS A 11 -1.250 -6.504 3.129 1.00 0.00 C ATOM 109 CE LYS A 11 -0.986 -6.371 4.621 1.00 0.00 C ATOM 110 NZ LYS A 11 -0.461 -7.635 5.207 1.00 0.00 N ATOM 0 HA LYS A 11 -4.613 -8.527 1.624 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -2.087 -7.061 0.775 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -3.541 -6.247 1.317 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -3.304 -6.984 3.526 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -2.321 -8.363 3.076 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -0.397 -6.984 2.649 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -1.350 -5.513 2.686 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -0.271 -5.567 4.793 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -1.909 -6.091 5.129 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -0.294 -7.503 6.225 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -1.154 -8.397 5.066 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 0.433 -7.889 4.740 1.00 0.00 H new ATOM 124 N PRO A 12 -5.601 -7.367 -0.412 1.00 0.00 N ATOM 125 CA PRO A 12 -6.315 -6.973 -1.630 1.00 0.00 C ATOM 126 C PRO A 12 -5.613 -5.841 -2.372 1.00 0.00 C ATOM 127 O PRO A 12 -5.828 -5.642 -3.568 1.00 0.00 O ATOM 128 CB PRO A 12 -7.676 -6.506 -1.107 1.00 0.00 C ATOM 129 CG PRO A 12 -7.417 -6.082 0.297 1.00 0.00 C ATOM 130 CD PRO A 12 -6.330 -6.986 0.809 1.00 0.00 C ATOM 0 HA PRO A 12 -6.376 -7.790 -2.349 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -8.068 -5.682 -1.703 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -8.413 -7.308 -1.149 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -7.108 -5.038 0.338 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -8.318 -6.172 0.904 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -5.682 -6.473 1.520 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -6.739 -7.857 1.321 1.00 0.00 H new ATOM 138 N PHE A 13 -4.772 -5.102 -1.656 1.00 0.00 N ATOM 139 CA PHE A 13 -4.038 -3.989 -2.248 1.00 0.00 C ATOM 140 C PHE A 13 -2.542 -4.286 -2.292 1.00 0.00 C ATOM 141 O PHE A 13 -1.992 -4.902 -1.378 1.00 0.00 O ATOM 142 CB PHE A 13 -4.292 -2.705 -1.456 1.00 0.00 C ATOM 143 CG PHE A 13 -5.726 -2.524 -1.049 1.00 0.00 C ATOM 144 CD1 PHE A 13 -6.725 -2.434 -2.005 1.00 0.00 C ATOM 145 CD2 PHE A 13 -6.076 -2.445 0.290 1.00 0.00 C ATOM 146 CE1 PHE A 13 -8.046 -2.268 -1.634 1.00 0.00 C ATOM 147 CE2 PHE A 13 -7.395 -2.281 0.666 1.00 0.00 C ATOM 148 CZ PHE A 13 -8.382 -2.191 -0.296 1.00 0.00 C ATOM 0 H PHE A 13 -4.582 -5.253 -0.665 1.00 0.00 H new ATOM 0 HA PHE A 13 -4.393 -3.854 -3.270 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -3.667 -2.709 -0.563 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -3.983 -1.850 -2.057 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -6.468 -2.494 -3.052 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -5.309 -2.512 1.047 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -8.815 -2.199 -2.389 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -7.655 -2.223 1.713 1.00 0.00 H new ATOM 0 HZ PHE A 13 -9.413 -2.061 -0.003 1.00 0.00 H new ATOM 158 N LYS A 14 -1.888 -3.844 -3.360 1.00 0.00 N ATOM 159 CA LYS A 14 -0.456 -4.060 -3.525 1.00 0.00 C ATOM 160 C LYS A 14 0.155 -2.993 -4.428 1.00 0.00 C ATOM 161 O LYS A 14 -0.366 -2.705 -5.506 1.00 0.00 O ATOM 162 CB LYS A 14 -0.193 -5.450 -4.110 1.00 0.00 C ATOM 163 CG LYS A 14 1.276 -5.836 -4.123 1.00 0.00 C ATOM 164 CD LYS A 14 1.594 -6.776 -5.274 1.00 0.00 C ATOM 165 CE LYS A 14 3.089 -6.833 -5.550 1.00 0.00 C ATOM 166 NZ LYS A 14 3.800 -7.708 -4.577 1.00 0.00 N ATOM 0 H LYS A 14 -2.328 -3.333 -4.126 1.00 0.00 H new ATOM 0 HA LYS A 14 0.012 -3.991 -2.543 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.749 -6.189 -3.533 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -0.578 -5.485 -5.129 1.00 0.00 H new ATOM 0 HG2 LYS A 14 1.889 -4.938 -4.205 1.00 0.00 H new ATOM 0 HG3 LYS A 14 1.536 -6.314 -3.179 1.00 0.00 H new ATOM 0 HD2 LYS A 14 1.228 -7.776 -5.041 1.00 0.00 H new ATOM 0 HD3 LYS A 14 1.070 -6.446 -6.171 1.00 0.00 H new ATOM 0 HE2 LYS A 14 3.258 -7.203 -6.561 1.00 0.00 H new ATOM 0 HE3 LYS A 14 3.505 -5.827 -5.505 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 4.816 -7.720 -4.799 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 3.660 -7.341 -3.614 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 3.421 -8.674 -4.638 1.00 0.00 H new ATOM 180 N CYS A 15 1.264 -2.412 -3.983 1.00 0.00 N ATOM 181 CA CYS A 15 1.947 -1.378 -4.751 1.00 0.00 C ATOM 182 C CYS A 15 2.661 -1.979 -5.958 1.00 0.00 C ATOM 183 O CYS A 15 3.576 -2.788 -5.812 1.00 0.00 O ATOM 184 CB CYS A 15 2.952 -0.637 -3.867 1.00 0.00 C ATOM 185 SG CYS A 15 4.282 0.197 -4.791 1.00 0.00 S ATOM 0 H CYS A 15 1.709 -2.640 -3.094 1.00 0.00 H new ATOM 0 HA CYS A 15 1.198 -0.672 -5.109 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.419 0.104 -3.271 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.398 -1.346 -3.170 1.00 0.00 H new ATOM 0 HG CYS A 15 5.429 -0.078 -4.244 1.00 0.00 H new ATOM 190 N GLY A 16 2.235 -1.576 -7.152 1.00 0.00 N ATOM 191 CA GLY A 16 2.844 -2.084 -8.367 1.00 0.00 C ATOM 192 C GLY A 16 3.971 -1.201 -8.864 1.00 0.00 C ATOM 193 O GLY A 16 4.037 -0.877 -10.050 1.00 0.00 O ATOM 0 H GLY A 16 1.479 -0.907 -7.299 1.00 0.00 H new ATOM 0 HA2 GLY A 16 3.227 -3.088 -8.185 1.00 0.00 H new ATOM 0 HA3 GLY A 16 2.083 -2.168 -9.143 1.00 0.00 H new ATOM 197 N GLU A 17 4.859 -0.809 -7.956 1.00 0.00 N ATOM 198 CA GLU A 17 5.986 0.045 -8.309 1.00 0.00 C ATOM 199 C GLU A 17 7.282 -0.485 -7.702 1.00 0.00 C ATOM 200 O GLU A 17 8.338 -0.449 -8.334 1.00 0.00 O ATOM 201 CB GLU A 17 5.738 1.479 -7.836 1.00 0.00 C ATOM 202 CG GLU A 17 4.726 2.232 -8.682 1.00 0.00 C ATOM 203 CD GLU A 17 5.369 2.973 -9.839 1.00 0.00 C ATOM 204 OE1 GLU A 17 5.937 2.305 -10.728 1.00 0.00 O ATOM 205 OE2 GLU A 17 5.304 4.220 -9.855 1.00 0.00 O ATOM 0 H GLU A 17 4.819 -1.069 -6.971 1.00 0.00 H new ATOM 0 HA GLU A 17 6.085 0.041 -9.395 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.391 1.457 -6.803 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.682 2.024 -7.843 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.988 1.530 -9.070 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.190 2.943 -8.053 1.00 0.00 H new ATOM 212 N CYS A 18 7.193 -0.977 -6.470 1.00 0.00 N ATOM 213 CA CYS A 18 8.356 -1.514 -5.775 1.00 0.00 C ATOM 214 C CYS A 18 8.049 -2.884 -5.179 1.00 0.00 C ATOM 215 O CYS A 18 8.867 -3.801 -5.248 1.00 0.00 O ATOM 216 CB CYS A 18 8.805 -0.554 -4.671 1.00 0.00 C ATOM 217 SG CYS A 18 7.686 -0.499 -3.234 1.00 0.00 S ATOM 0 H CYS A 18 6.327 -1.014 -5.933 1.00 0.00 H new ATOM 0 HA CYS A 18 9.162 -1.625 -6.500 1.00 0.00 H new ATOM 0 HB2 CYS A 18 9.799 -0.845 -4.333 1.00 0.00 H new ATOM 0 HB3 CYS A 18 8.892 0.449 -5.089 1.00 0.00 H new ATOM 0 HG CYS A 18 7.005 0.608 -3.256 1.00 0.00 H new ATOM 222 N GLY A 19 6.863 -3.016 -4.593 1.00 0.00 N ATOM 223 CA GLY A 19 6.468 -4.278 -3.994 1.00 0.00 C ATOM 224 C GLY A 19 6.088 -4.132 -2.533 1.00 0.00 C ATOM 225 O GLY A 19 6.647 -4.807 -1.668 1.00 0.00 O ATOM 0 H GLY A 19 6.169 -2.272 -4.522 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.624 -4.691 -4.546 1.00 0.00 H new ATOM 0 HA3 GLY A 19 7.287 -4.992 -4.084 1.00 0.00 H new ATOM 229 N LYS A 20 5.137 -3.247 -2.256 1.00 0.00 N ATOM 230 CA LYS A 20 4.683 -3.013 -0.891 1.00 0.00 C ATOM 231 C LYS A 20 3.165 -3.128 -0.795 1.00 0.00 C ATOM 232 O LYS A 20 2.434 -2.360 -1.420 1.00 0.00 O ATOM 233 CB LYS A 20 5.132 -1.631 -0.412 1.00 0.00 C ATOM 234 CG LYS A 20 6.589 -1.578 0.014 1.00 0.00 C ATOM 235 CD LYS A 20 6.850 -0.421 0.964 1.00 0.00 C ATOM 236 CE LYS A 20 8.276 0.094 0.836 1.00 0.00 C ATOM 237 NZ LYS A 20 8.576 1.149 1.843 1.00 0.00 N ATOM 0 H LYS A 20 4.665 -2.679 -2.960 1.00 0.00 H new ATOM 0 HA LYS A 20 5.128 -3.775 -0.251 1.00 0.00 H new ATOM 0 HB2 LYS A 20 4.970 -0.908 -1.212 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.506 -1.325 0.426 1.00 0.00 H new ATOM 0 HG2 LYS A 20 6.862 -2.516 0.498 1.00 0.00 H new ATOM 0 HG3 LYS A 20 7.223 -1.477 -0.867 1.00 0.00 H new ATOM 0 HD2 LYS A 20 6.150 0.388 0.755 1.00 0.00 H new ATOM 0 HD3 LYS A 20 6.669 -0.743 1.990 1.00 0.00 H new ATOM 0 HE2 LYS A 20 8.974 -0.734 0.959 1.00 0.00 H new ATOM 0 HE3 LYS A 20 8.429 0.494 -0.166 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 9.557 1.474 1.723 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 7.927 1.950 1.710 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 8.455 0.760 2.800 1.00 0.00 H new ATOM 251 N SER A 21 2.697 -4.091 -0.007 1.00 0.00 N ATOM 252 CA SER A 21 1.266 -4.308 0.169 1.00 0.00 C ATOM 253 C SER A 21 0.772 -3.655 1.456 1.00 0.00 C ATOM 254 O SER A 21 1.564 -3.303 2.330 1.00 0.00 O ATOM 255 CB SER A 21 0.954 -5.805 0.191 1.00 0.00 C ATOM 256 OG SER A 21 1.563 -6.437 1.304 1.00 0.00 O ATOM 0 H SER A 21 3.289 -4.734 0.520 1.00 0.00 H new ATOM 0 HA SER A 21 0.748 -3.849 -0.673 1.00 0.00 H new ATOM 0 HB2 SER A 21 -0.125 -5.954 0.230 1.00 0.00 H new ATOM 0 HB3 SER A 21 1.307 -6.267 -0.731 1.00 0.00 H new ATOM 0 HG SER A 21 1.347 -7.393 1.296 1.00 0.00 H new ATOM 262 N TYR A 22 -0.542 -3.497 1.565 1.00 0.00 N ATOM 263 CA TYR A 22 -1.144 -2.884 2.744 1.00 0.00 C ATOM 264 C TYR A 22 -2.595 -3.325 2.906 1.00 0.00 C ATOM 265 O TYR A 22 -3.425 -3.102 2.026 1.00 0.00 O ATOM 266 CB TYR A 22 -1.069 -1.360 2.646 1.00 0.00 C ATOM 267 CG TYR A 22 0.339 -0.830 2.495 1.00 0.00 C ATOM 268 CD1 TYR A 22 0.977 -0.839 1.262 1.00 0.00 C ATOM 269 CD2 TYR A 22 1.031 -0.321 3.588 1.00 0.00 C ATOM 270 CE1 TYR A 22 2.264 -0.357 1.120 1.00 0.00 C ATOM 271 CE2 TYR A 22 2.317 0.165 3.455 1.00 0.00 C ATOM 272 CZ TYR A 22 2.930 0.144 2.219 1.00 0.00 C ATOM 273 OH TYR A 22 4.211 0.626 2.082 1.00 0.00 O ATOM 0 H TYR A 22 -1.211 -3.785 0.851 1.00 0.00 H new ATOM 0 HA TYR A 22 -0.584 -3.213 3.620 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -1.665 -1.030 1.796 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -1.518 -0.925 3.539 1.00 0.00 H new ATOM 0 HD1 TYR A 22 0.458 -1.230 0.399 1.00 0.00 H new ATOM 0 HD2 TYR A 22 0.555 -0.305 4.557 1.00 0.00 H new ATOM 0 HE1 TYR A 22 2.746 -0.372 0.154 1.00 0.00 H new ATOM 0 HE2 TYR A 22 2.840 0.559 4.314 1.00 0.00 H new ATOM 0 HH TYR A 22 4.536 0.943 2.951 1.00 0.00 H new ATOM 283 N ASN A 23 -2.893 -3.951 4.040 1.00 0.00 N ATOM 284 CA ASN A 23 -4.244 -4.424 4.319 1.00 0.00 C ATOM 285 C ASN A 23 -5.281 -3.379 3.915 1.00 0.00 C ATOM 286 O ASN A 23 -6.345 -3.716 3.397 1.00 0.00 O ATOM 287 CB ASN A 23 -4.393 -4.757 5.805 1.00 0.00 C ATOM 288 CG ASN A 23 -5.675 -5.511 6.103 1.00 0.00 C ATOM 289 OD1 ASN A 23 -6.773 -5.012 5.858 1.00 0.00 O ATOM 290 ND2 ASN A 23 -5.540 -6.720 6.636 1.00 0.00 N ATOM 0 H ASN A 23 -2.218 -4.142 4.780 1.00 0.00 H new ATOM 0 HA ASN A 23 -4.415 -5.326 3.732 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -3.540 -5.354 6.128 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -4.374 -3.834 6.385 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -6.367 -7.274 6.859 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -4.610 -7.094 6.822 1.00 0.00 H new ATOM 297 N GLN A 24 -4.960 -2.112 4.154 1.00 0.00 N ATOM 298 CA GLN A 24 -5.863 -1.019 3.815 1.00 0.00 C ATOM 299 C GLN A 24 -5.413 -0.318 2.537 1.00 0.00 C ATOM 300 O GLN A 24 -4.235 -0.349 2.183 1.00 0.00 O ATOM 301 CB GLN A 24 -5.935 -0.013 4.965 1.00 0.00 C ATOM 302 CG GLN A 24 -6.361 -0.630 6.287 1.00 0.00 C ATOM 303 CD GLN A 24 -7.822 -1.035 6.298 1.00 0.00 C ATOM 304 OE1 GLN A 24 -8.665 -0.381 5.684 1.00 0.00 O ATOM 305 NE2 GLN A 24 -8.130 -2.120 6.999 1.00 0.00 N ATOM 0 H GLN A 24 -4.082 -1.817 4.581 1.00 0.00 H new ATOM 0 HA GLN A 24 -6.855 -1.439 3.647 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -4.958 0.454 5.090 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -6.636 0.779 4.701 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -5.744 -1.505 6.491 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -6.179 0.083 7.092 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -7.399 -2.632 7.493 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -9.097 -2.441 7.043 1.00 0.00 H new ATOM 314 N ARG A 25 -6.360 0.313 1.850 1.00 0.00 N ATOM 315 CA ARG A 25 -6.060 1.021 0.611 1.00 0.00 C ATOM 316 C ARG A 25 -5.507 2.413 0.900 1.00 0.00 C ATOM 317 O ARG A 25 -4.586 2.878 0.228 1.00 0.00 O ATOM 318 CB ARG A 25 -7.316 1.129 -0.256 1.00 0.00 C ATOM 319 CG ARG A 25 -8.464 1.857 0.424 1.00 0.00 C ATOM 320 CD ARG A 25 -9.807 1.451 -0.163 1.00 0.00 C ATOM 321 NE ARG A 25 -10.918 1.802 0.718 1.00 0.00 N ATOM 322 CZ ARG A 25 -11.315 3.051 0.938 1.00 0.00 C ATOM 323 NH1 ARG A 25 -10.695 4.061 0.345 1.00 0.00 N ATOM 324 NH2 ARG A 25 -12.335 3.290 1.753 1.00 0.00 N ATOM 0 H ARG A 25 -7.340 0.348 2.130 1.00 0.00 H new ATOM 0 HA ARG A 25 -5.302 0.453 0.072 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -7.065 1.648 -1.181 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -7.645 0.127 -0.531 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -8.452 1.640 1.492 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -8.329 2.933 0.316 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -9.943 1.938 -1.129 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -9.813 0.376 -0.344 1.00 0.00 H new ATOM 0 HE ARG A 25 -11.416 1.047 1.190 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -9.911 3.881 -0.282 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -11.002 5.019 0.516 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -12.814 2.515 2.211 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -12.639 4.249 1.922 1.00 0.00 H new ATOM 338 N VAL A 26 -6.076 3.074 1.903 1.00 0.00 N ATOM 339 CA VAL A 26 -5.640 4.413 2.281 1.00 0.00 C ATOM 340 C VAL A 26 -4.166 4.421 2.671 1.00 0.00 C ATOM 341 O VAL A 26 -3.544 5.479 2.770 1.00 0.00 O ATOM 342 CB VAL A 26 -6.472 4.964 3.454 1.00 0.00 C ATOM 343 CG1 VAL A 26 -6.413 4.017 4.643 1.00 0.00 C ATOM 344 CG2 VAL A 26 -5.990 6.353 3.843 1.00 0.00 C ATOM 0 H VAL A 26 -6.840 2.704 2.468 1.00 0.00 H new ATOM 0 HA VAL A 26 -5.786 5.051 1.410 1.00 0.00 H new ATOM 0 HB VAL A 26 -7.511 5.042 3.134 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -7.007 4.423 5.462 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -6.811 3.045 4.354 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -5.378 3.903 4.967 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -6.589 6.727 4.673 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -4.943 6.304 4.144 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -6.091 7.025 2.991 1.00 0.00 H new ATOM 354 N HIS A 27 -3.611 3.233 2.892 1.00 0.00 N ATOM 355 CA HIS A 27 -2.208 3.103 3.270 1.00 0.00 C ATOM 356 C HIS A 27 -1.334 2.872 2.041 1.00 0.00 C ATOM 357 O HIS A 27 -0.162 3.253 2.020 1.00 0.00 O ATOM 358 CB HIS A 27 -2.030 1.952 4.261 1.00 0.00 C ATOM 359 CG HIS A 27 -2.472 2.286 5.652 1.00 0.00 C ATOM 360 ND1 HIS A 27 -3.019 1.356 6.511 1.00 0.00 N ATOM 361 CD2 HIS A 27 -2.444 3.455 6.333 1.00 0.00 C ATOM 362 CE1 HIS A 27 -3.310 1.940 7.660 1.00 0.00 C ATOM 363 NE2 HIS A 27 -2.971 3.214 7.579 1.00 0.00 N ATOM 0 H HIS A 27 -4.111 2.347 2.816 1.00 0.00 H new ATOM 0 HA HIS A 27 -1.897 4.033 3.746 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -2.593 1.088 3.907 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -0.980 1.661 4.282 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -2.076 4.401 5.966 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -3.750 1.457 8.520 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -3.082 3.906 8.320 1.00 0.00 H new ATOM 371 N LEU A 28 -1.909 2.246 1.021 1.00 0.00 N ATOM 372 CA LEU A 28 -1.181 1.963 -0.212 1.00 0.00 C ATOM 373 C LEU A 28 -1.064 3.216 -1.074 1.00 0.00 C ATOM 374 O LEU A 28 0.027 3.581 -1.513 1.00 0.00 O ATOM 375 CB LEU A 28 -1.881 0.853 -0.997 1.00 0.00 C ATOM 376 CG LEU A 28 -1.388 0.629 -2.427 1.00 0.00 C ATOM 377 CD1 LEU A 28 0.030 0.080 -2.423 1.00 0.00 C ATOM 378 CD2 LEU A 28 -2.323 -0.312 -3.173 1.00 0.00 C ATOM 0 H LEU A 28 -2.877 1.924 1.022 1.00 0.00 H new ATOM 0 HA LEU A 28 -0.177 1.633 0.055 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -1.770 -0.080 -0.445 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.947 1.077 -1.032 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.383 1.589 -2.943 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.364 -0.073 -3.449 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.693 0.789 -1.928 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.051 -0.870 -1.889 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -1.956 -0.460 -4.189 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -2.360 -1.272 -2.658 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.323 0.121 -3.208 1.00 0.00 H new ATOM 390 N THR A 29 -2.195 3.872 -1.312 1.00 0.00 N ATOM 391 CA THR A 29 -2.220 5.084 -2.121 1.00 0.00 C ATOM 392 C THR A 29 -1.266 6.135 -1.565 1.00 0.00 C ATOM 393 O THR A 29 -0.552 6.798 -2.317 1.00 0.00 O ATOM 394 CB THR A 29 -3.637 5.682 -2.194 1.00 0.00 C ATOM 395 OG1 THR A 29 -3.725 6.602 -3.288 1.00 0.00 O ATOM 396 CG2 THR A 29 -3.993 6.393 -0.897 1.00 0.00 C ATOM 0 H THR A 29 -3.106 3.584 -0.956 1.00 0.00 H new ATOM 0 HA THR A 29 -1.901 4.801 -3.124 1.00 0.00 H new ATOM 0 HB THR A 29 -4.343 4.866 -2.348 1.00 0.00 H new ATOM 0 HG1 THR A 29 -4.630 6.977 -3.328 1.00 0.00 H new ATOM 0 HG21 THR A 29 -4.998 6.807 -0.973 1.00 0.00 H new ATOM 0 HG22 THR A 29 -3.954 5.683 -0.071 1.00 0.00 H new ATOM 0 HG23 THR A 29 -3.282 7.199 -0.717 1.00 0.00 H new ATOM 404 N GLN A 30 -1.259 6.282 -0.244 1.00 0.00 N ATOM 405 CA GLN A 30 -0.391 7.254 0.412 1.00 0.00 C ATOM 406 C GLN A 30 1.077 6.886 0.225 1.00 0.00 C ATOM 407 O GLN A 30 1.932 7.758 0.070 1.00 0.00 O ATOM 408 CB GLN A 30 -0.722 7.340 1.903 1.00 0.00 C ATOM 409 CG GLN A 30 -1.971 8.152 2.203 1.00 0.00 C ATOM 410 CD GLN A 30 -1.710 9.645 2.207 1.00 0.00 C ATOM 411 OE1 GLN A 30 -0.656 10.104 1.765 1.00 0.00 O ATOM 412 NE2 GLN A 30 -2.671 10.413 2.708 1.00 0.00 N ATOM 0 H GLN A 30 -1.844 5.741 0.393 1.00 0.00 H new ATOM 0 HA GLN A 30 -0.564 8.227 -0.048 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -0.851 6.332 2.297 1.00 0.00 H new ATOM 0 HB3 GLN A 30 0.124 7.782 2.430 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -2.736 7.923 1.461 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -2.369 7.854 3.173 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -3.528 9.990 3.063 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -2.551 11.426 2.737 1.00 0.00 H new ATOM 421 N HIS A 31 1.364 5.587 0.241 1.00 0.00 N ATOM 422 CA HIS A 31 2.729 5.104 0.073 1.00 0.00 C ATOM 423 C HIS A 31 3.244 5.406 -1.331 1.00 0.00 C ATOM 424 O HIS A 31 4.416 5.734 -1.515 1.00 0.00 O ATOM 425 CB HIS A 31 2.797 3.600 0.340 1.00 0.00 C ATOM 426 CG HIS A 31 3.915 2.913 -0.382 1.00 0.00 C ATOM 427 ND1 HIS A 31 5.224 2.948 0.050 1.00 0.00 N ATOM 428 CD2 HIS A 31 3.913 2.167 -1.511 1.00 0.00 C ATOM 429 CE1 HIS A 31 5.979 2.256 -0.784 1.00 0.00 C ATOM 430 NE2 HIS A 31 5.208 1.771 -1.740 1.00 0.00 N ATOM 0 H HIS A 31 0.669 4.851 0.369 1.00 0.00 H new ATOM 0 HA HIS A 31 3.362 5.623 0.793 1.00 0.00 H new ATOM 0 HB2 HIS A 31 2.911 3.434 1.411 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.851 3.144 0.046 1.00 0.00 H new ATOM 0 HD1 HIS A 31 5.557 3.433 0.883 1.00 0.00 H new ATOM 0 HD2 HIS A 31 3.053 1.928 -2.119 1.00 0.00 H new ATOM 0 HE1 HIS A 31 7.046 2.111 -0.699 1.00 0.00 H new ATOM 438 N GLN A 32 2.360 5.293 -2.317 1.00 0.00 N ATOM 439 CA GLN A 32 2.726 5.553 -3.705 1.00 0.00 C ATOM 440 C GLN A 32 3.391 6.919 -3.845 1.00 0.00 C ATOM 441 O GLN A 32 4.052 7.198 -4.846 1.00 0.00 O ATOM 442 CB GLN A 32 1.490 5.480 -4.603 1.00 0.00 C ATOM 443 CG GLN A 32 0.864 4.096 -4.664 1.00 0.00 C ATOM 444 CD GLN A 32 -0.517 4.108 -5.288 1.00 0.00 C ATOM 445 OE1 GLN A 32 -1.019 5.156 -5.695 1.00 0.00 O ATOM 446 NE2 GLN A 32 -1.141 2.938 -5.368 1.00 0.00 N ATOM 0 H GLN A 32 1.386 5.023 -2.181 1.00 0.00 H new ATOM 0 HA GLN A 32 3.438 4.788 -4.016 1.00 0.00 H new ATOM 0 HB2 GLN A 32 0.746 6.191 -4.242 1.00 0.00 H new ATOM 0 HB3 GLN A 32 1.765 5.790 -5.611 1.00 0.00 H new ATOM 0 HG2 GLN A 32 1.512 3.433 -5.237 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.800 3.686 -3.656 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.688 2.094 -5.018 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -2.073 2.884 -5.779 1.00 0.00 H new ATOM 455 N ARG A 33 3.212 7.765 -2.836 1.00 0.00 N ATOM 456 CA ARG A 33 3.794 9.102 -2.849 1.00 0.00 C ATOM 457 C ARG A 33 5.308 9.035 -3.024 1.00 0.00 C ATOM 458 O ARG A 33 5.919 9.941 -3.590 1.00 0.00 O ATOM 459 CB ARG A 33 3.451 9.842 -1.554 1.00 0.00 C ATOM 460 CG ARG A 33 1.997 10.276 -1.467 1.00 0.00 C ATOM 461 CD ARG A 33 1.731 11.082 -0.205 1.00 0.00 C ATOM 462 NE ARG A 33 0.355 11.568 -0.146 1.00 0.00 N ATOM 463 CZ ARG A 33 -0.057 12.508 0.697 1.00 0.00 C ATOM 464 NH1 ARG A 33 0.798 13.061 1.547 1.00 0.00 N ATOM 465 NH2 ARG A 33 -1.325 12.897 0.690 1.00 0.00 N ATOM 0 H ARG A 33 2.669 7.549 -2.000 1.00 0.00 H new ATOM 0 HA ARG A 33 3.373 9.647 -3.694 1.00 0.00 H new ATOM 0 HB2 ARG A 33 3.680 9.197 -0.706 1.00 0.00 H new ATOM 0 HB3 ARG A 33 4.090 10.721 -1.468 1.00 0.00 H new ATOM 0 HG2 ARG A 33 1.741 10.873 -2.342 1.00 0.00 H new ATOM 0 HG3 ARG A 33 1.352 9.397 -1.482 1.00 0.00 H new ATOM 0 HD2 ARG A 33 1.935 10.464 0.669 1.00 0.00 H new ATOM 0 HD3 ARG A 33 2.417 11.928 -0.164 1.00 0.00 H new ATOM 0 HE ARG A 33 -0.327 11.163 -0.787 1.00 0.00 H new ATOM 0 HH11 ARG A 33 1.774 12.765 1.554 1.00 0.00 H new ATOM 0 HH12 ARG A 33 0.480 13.783 2.194 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -1.985 12.474 0.037 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -1.641 13.619 1.338 1.00 0.00 H new ATOM 479 N VAL A 34 5.908 7.955 -2.533 1.00 0.00 N ATOM 480 CA VAL A 34 7.350 7.768 -2.635 1.00 0.00 C ATOM 481 C VAL A 34 7.764 7.463 -4.070 1.00 0.00 C ATOM 482 O VAL A 34 8.936 7.585 -4.429 1.00 0.00 O ATOM 483 CB VAL A 34 7.835 6.630 -1.719 1.00 0.00 C ATOM 484 CG1 VAL A 34 7.597 6.981 -0.258 1.00 0.00 C ATOM 485 CG2 VAL A 34 7.144 5.324 -2.081 1.00 0.00 C ATOM 0 H VAL A 34 5.417 7.196 -2.060 1.00 0.00 H new ATOM 0 HA VAL A 34 7.814 8.702 -2.317 1.00 0.00 H new ATOM 0 HB VAL A 34 8.907 6.501 -1.866 1.00 0.00 H new ATOM 0 HG11 VAL A 34 7.946 6.164 0.374 1.00 0.00 H new ATOM 0 HG12 VAL A 34 8.142 7.891 -0.009 1.00 0.00 H new ATOM 0 HG13 VAL A 34 6.532 7.139 -0.091 1.00 0.00 H new ATOM 0 HG21 VAL A 34 7.499 4.530 -1.424 1.00 0.00 H new ATOM 0 HG22 VAL A 34 6.066 5.438 -1.964 1.00 0.00 H new ATOM 0 HG23 VAL A 34 7.371 5.067 -3.116 1.00 0.00 H new ATOM 495 N HIS A 35 6.795 7.064 -4.888 1.00 0.00 N ATOM 496 CA HIS A 35 7.059 6.741 -6.286 1.00 0.00 C ATOM 497 C HIS A 35 6.611 7.878 -7.200 1.00 0.00 C ATOM 498 O HIS A 35 6.324 7.666 -8.378 1.00 0.00 O ATOM 499 CB HIS A 35 6.345 5.447 -6.676 1.00 0.00 C ATOM 500 CG HIS A 35 6.698 4.282 -5.803 1.00 0.00 C ATOM 501 ND1 HIS A 35 7.960 4.087 -5.282 1.00 0.00 N ATOM 502 CD2 HIS A 35 5.945 3.249 -5.358 1.00 0.00 C ATOM 503 CE1 HIS A 35 7.968 2.983 -4.556 1.00 0.00 C ATOM 504 NE2 HIS A 35 6.758 2.456 -4.586 1.00 0.00 N ATOM 0 H HIS A 35 5.820 6.957 -4.607 1.00 0.00 H new ATOM 0 HA HIS A 35 8.134 6.604 -6.405 1.00 0.00 H new ATOM 0 HB2 HIS A 35 5.268 5.609 -6.634 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.590 5.204 -7.710 1.00 0.00 H new ATOM 0 HD1 HIS A 35 8.762 4.699 -5.433 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.900 3.080 -5.570 1.00 0.00 H new ATOM 0 HE1 HIS A 35 8.820 2.580 -4.028 1.00 0.00 H new