USER MOD reduce.3.24.130724 H: found=0, std=0, add=216, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 213 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 180:sc= -3.9 USER MOD Set 1.2: A 18 CYS SG : rot -59:sc= -1.01 USER MOD Set 1.3: A 20 LYS NZ :NH3+ -128:sc= 0.5 (180deg=0) USER MOD Set 1.4: A 31 HIS : no HD1:sc= -4.77! C(o=-12!,f=-17!) USER MOD Set 1.5: A 35 HIS :FLIP no HE2:sc= -2.5 F(o=-14,f=-12) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= -0.312 X(o=-0.31,f=-0.77) USER MOD Single : A 29 THR OG1 : rot -140:sc= 0.105 USER MOD Single : A 30 THR OG1 : rot 89:sc= 1.23 USER MOD Single : A 32 GLN : amide:sc= -2.94 K(o=-2.9,f=-5.3!) USER MOD Single : A 36 THR OG1 : rot -42:sc= 1.2 USER MOD ----------------------------------------------------------------- ATOM 117 N LYS A 11 -7.641 4.045 -9.845 1.00 0.00 N ATOM 118 CA LYS A 11 -6.319 3.700 -9.338 1.00 0.00 C ATOM 119 C LYS A 11 -5.781 4.801 -8.428 1.00 0.00 C ATOM 120 O LYS A 11 -4.688 5.330 -8.633 1.00 0.00 O ATOM 121 CB LYS A 11 -5.350 3.465 -10.499 1.00 0.00 C ATOM 122 CG LYS A 11 -5.913 2.571 -11.590 1.00 0.00 C ATOM 123 CD LYS A 11 -4.818 1.775 -12.279 1.00 0.00 C ATOM 124 CE LYS A 11 -5.337 1.081 -13.530 1.00 0.00 C ATOM 125 NZ LYS A 11 -4.230 0.518 -14.352 1.00 0.00 N ATOM 0 HA LYS A 11 -6.409 2.783 -8.756 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -5.077 4.427 -10.934 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -4.434 3.019 -10.112 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -6.645 1.888 -11.160 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -6.439 3.180 -12.325 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -3.996 2.439 -12.545 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -4.417 1.032 -11.589 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -6.020 0.281 -13.245 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -5.909 1.790 -14.128 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -4.625 0.054 -15.195 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -3.591 1.284 -14.646 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -3.700 -0.178 -13.790 1.00 0.00 H new ATOM 139 N PRO A 12 -6.564 5.154 -7.399 1.00 0.00 N ATOM 140 CA PRO A 12 -6.186 6.193 -6.436 1.00 0.00 C ATOM 141 C PRO A 12 -5.033 5.760 -5.538 1.00 0.00 C ATOM 142 O PRO A 12 -4.228 6.583 -5.104 1.00 0.00 O ATOM 143 CB PRO A 12 -7.460 6.394 -5.612 1.00 0.00 C ATOM 144 CG PRO A 12 -8.191 5.101 -5.724 1.00 0.00 C ATOM 145 CD PRO A 12 -7.879 4.566 -7.094 1.00 0.00 C ATOM 0 HA PRO A 12 -5.835 7.099 -6.931 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -7.227 6.628 -4.573 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -8.056 7.221 -5.999 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -7.870 4.403 -4.950 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -9.264 5.247 -5.597 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -7.843 3.477 -7.101 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -8.632 4.865 -7.823 1.00 0.00 H new ATOM 153 N TYR A 13 -4.960 4.462 -5.263 1.00 0.00 N ATOM 154 CA TYR A 13 -3.906 3.919 -4.414 1.00 0.00 C ATOM 155 C TYR A 13 -2.587 3.828 -5.174 1.00 0.00 C ATOM 156 O TYR A 13 -2.436 3.014 -6.086 1.00 0.00 O ATOM 157 CB TYR A 13 -4.303 2.538 -3.892 1.00 0.00 C ATOM 158 CG TYR A 13 -5.294 2.583 -2.750 1.00 0.00 C ATOM 159 CD1 TYR A 13 -6.268 3.573 -2.689 1.00 0.00 C ATOM 160 CD2 TYR A 13 -5.255 1.639 -1.732 1.00 0.00 C ATOM 161 CE1 TYR A 13 -7.175 3.619 -1.648 1.00 0.00 C ATOM 162 CE2 TYR A 13 -6.159 1.676 -0.688 1.00 0.00 C ATOM 163 CZ TYR A 13 -7.116 2.668 -0.650 1.00 0.00 C ATOM 164 OH TYR A 13 -8.017 2.710 0.389 1.00 0.00 O ATOM 0 H TYR A 13 -5.618 3.767 -5.616 1.00 0.00 H new ATOM 0 HA TYR A 13 -3.772 4.594 -3.569 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.731 1.959 -4.710 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.407 2.012 -3.564 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -6.316 4.319 -3.469 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -4.505 0.862 -1.757 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -7.926 4.395 -1.616 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -6.116 0.932 0.094 1.00 0.00 H new ATOM 0 HH TYR A 13 -7.840 1.969 1.006 1.00 0.00 H new ATOM 174 N LYS A 14 -1.632 4.669 -4.792 1.00 0.00 N ATOM 175 CA LYS A 14 -0.323 4.684 -5.435 1.00 0.00 C ATOM 176 C LYS A 14 0.752 4.152 -4.493 1.00 0.00 C ATOM 177 O LYS A 14 0.794 4.512 -3.316 1.00 0.00 O ATOM 178 CB LYS A 14 0.033 6.104 -5.881 1.00 0.00 C ATOM 179 CG LYS A 14 1.503 6.287 -6.215 1.00 0.00 C ATOM 180 CD LYS A 14 1.728 7.502 -7.099 1.00 0.00 C ATOM 181 CE LYS A 14 3.181 7.950 -7.072 1.00 0.00 C ATOM 182 NZ LYS A 14 3.393 9.192 -7.867 1.00 0.00 N ATOM 0 H LYS A 14 -1.740 5.350 -4.040 1.00 0.00 H new ATOM 0 HA LYS A 14 -0.369 4.035 -6.310 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.564 6.361 -6.756 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -0.241 6.803 -5.091 1.00 0.00 H new ATOM 0 HG2 LYS A 14 2.075 6.395 -5.294 1.00 0.00 H new ATOM 0 HG3 LYS A 14 1.876 5.395 -6.719 1.00 0.00 H new ATOM 0 HD2 LYS A 14 1.438 7.267 -8.123 1.00 0.00 H new ATOM 0 HD3 LYS A 14 1.088 8.319 -6.766 1.00 0.00 H new ATOM 0 HE2 LYS A 14 3.489 8.122 -6.041 1.00 0.00 H new ATOM 0 HE3 LYS A 14 3.814 7.154 -7.465 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 4.396 9.465 -7.824 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 3.123 9.021 -8.857 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 2.808 9.958 -7.476 1.00 0.00 H new ATOM 196 N CYS A 15 1.621 3.294 -5.017 1.00 0.00 N ATOM 197 CA CYS A 15 2.697 2.713 -4.224 1.00 0.00 C ATOM 198 C CYS A 15 3.796 3.739 -3.963 1.00 0.00 C ATOM 199 O CYS A 15 4.555 4.094 -4.865 1.00 0.00 O ATOM 200 CB CYS A 15 3.283 1.492 -4.937 1.00 0.00 C ATOM 201 SG CYS A 15 4.529 0.589 -3.963 1.00 0.00 S ATOM 0 H CYS A 15 1.601 2.986 -5.989 1.00 0.00 H new ATOM 0 HA CYS A 15 2.281 2.401 -3.266 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.472 0.810 -5.192 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.735 1.815 -5.875 1.00 0.00 H new ATOM 0 HG CYS A 15 4.964 -0.426 -4.649 1.00 0.00 H new ATOM 206 N TYR A 16 3.874 4.212 -2.724 1.00 0.00 N ATOM 207 CA TYR A 16 4.878 5.199 -2.345 1.00 0.00 C ATOM 208 C TYR A 16 6.279 4.596 -2.392 1.00 0.00 C ATOM 209 O TYR A 16 7.277 5.312 -2.304 1.00 0.00 O ATOM 210 CB TYR A 16 4.590 5.737 -0.942 1.00 0.00 C ATOM 211 CG TYR A 16 3.142 6.114 -0.724 1.00 0.00 C ATOM 212 CD1 TYR A 16 2.429 6.802 -1.698 1.00 0.00 C ATOM 213 CD2 TYR A 16 2.487 5.783 0.456 1.00 0.00 C ATOM 214 CE1 TYR A 16 1.106 7.149 -1.504 1.00 0.00 C ATOM 215 CE2 TYR A 16 1.164 6.125 0.658 1.00 0.00 C ATOM 216 CZ TYR A 16 0.478 6.808 -0.324 1.00 0.00 C ATOM 217 OH TYR A 16 -0.839 7.152 -0.125 1.00 0.00 O ATOM 0 H TYR A 16 3.254 3.928 -1.965 1.00 0.00 H new ATOM 0 HA TYR A 16 4.831 6.021 -3.059 1.00 0.00 H new ATOM 0 HB2 TYR A 16 4.875 4.984 -0.207 1.00 0.00 H new ATOM 0 HB3 TYR A 16 5.216 6.611 -0.762 1.00 0.00 H new ATOM 0 HD1 TYR A 16 2.918 7.070 -2.623 1.00 0.00 H new ATOM 0 HD2 TYR A 16 3.021 5.249 1.228 1.00 0.00 H new ATOM 0 HE1 TYR A 16 0.567 7.684 -2.272 1.00 0.00 H new ATOM 0 HE2 TYR A 16 0.669 5.859 1.580 1.00 0.00 H new ATOM 0 HH TYR A 16 -1.130 6.837 0.756 1.00 0.00 H new ATOM 227 N GLU A 17 6.344 3.276 -2.533 1.00 0.00 N ATOM 228 CA GLU A 17 7.623 2.577 -2.592 1.00 0.00 C ATOM 229 C GLU A 17 8.300 2.795 -3.942 1.00 0.00 C ATOM 230 O GLU A 17 9.465 3.190 -4.009 1.00 0.00 O ATOM 231 CB GLU A 17 7.423 1.080 -2.346 1.00 0.00 C ATOM 232 CG GLU A 17 6.488 0.774 -1.188 1.00 0.00 C ATOM 233 CD GLU A 17 6.750 -0.586 -0.570 1.00 0.00 C ATOM 234 OE1 GLU A 17 7.665 -0.689 0.274 1.00 0.00 O ATOM 235 OE2 GLU A 17 6.041 -1.548 -0.932 1.00 0.00 O ATOM 0 H GLU A 17 5.527 2.670 -2.608 1.00 0.00 H new ATOM 0 HA GLU A 17 8.267 2.984 -1.812 1.00 0.00 H new ATOM 0 HB2 GLU A 17 7.028 0.621 -3.252 1.00 0.00 H new ATOM 0 HB3 GLU A 17 8.392 0.620 -2.152 1.00 0.00 H new ATOM 0 HG2 GLU A 17 6.598 1.543 -0.424 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.456 0.817 -1.538 1.00 0.00 H new ATOM 242 N CYS A 18 7.562 2.535 -5.016 1.00 0.00 N ATOM 243 CA CYS A 18 8.090 2.701 -6.365 1.00 0.00 C ATOM 244 C CYS A 18 7.328 3.789 -7.117 1.00 0.00 C ATOM 245 O CYS A 18 7.922 4.605 -7.821 1.00 0.00 O ATOM 246 CB CYS A 18 8.007 1.381 -7.134 1.00 0.00 C ATOM 247 SG CYS A 18 6.307 0.843 -7.506 1.00 0.00 S ATOM 0 H CYS A 18 6.596 2.208 -4.978 1.00 0.00 H new ATOM 0 HA CYS A 18 9.135 3.002 -6.285 1.00 0.00 H new ATOM 0 HB2 CYS A 18 8.557 1.483 -8.069 1.00 0.00 H new ATOM 0 HB3 CYS A 18 8.504 0.603 -6.554 1.00 0.00 H new ATOM 0 HG CYS A 18 5.642 0.707 -6.397 1.00 0.00 H new ATOM 252 N GLY A 19 6.007 3.794 -6.962 1.00 0.00 N ATOM 253 CA GLY A 19 5.185 4.785 -7.632 1.00 0.00 C ATOM 254 C GLY A 19 4.075 4.159 -8.452 1.00 0.00 C ATOM 255 O GLY A 19 3.453 4.824 -9.280 1.00 0.00 O ATOM 0 H GLY A 19 5.492 3.130 -6.385 1.00 0.00 H new ATOM 0 HA2 GLY A 19 4.751 5.454 -6.889 1.00 0.00 H new ATOM 0 HA3 GLY A 19 5.813 5.394 -8.282 1.00 0.00 H new ATOM 259 N LYS A 20 3.824 2.874 -8.223 1.00 0.00 N ATOM 260 CA LYS A 20 2.782 2.157 -8.946 1.00 0.00 C ATOM 261 C LYS A 20 1.398 2.655 -8.543 1.00 0.00 C ATOM 262 O LYS A 20 1.267 3.518 -7.675 1.00 0.00 O ATOM 263 CB LYS A 20 2.891 0.653 -8.681 1.00 0.00 C ATOM 264 CG LYS A 20 3.948 -0.038 -9.525 1.00 0.00 C ATOM 265 CD LYS A 20 3.369 -0.555 -10.831 1.00 0.00 C ATOM 266 CE LYS A 20 2.505 -1.787 -10.609 1.00 0.00 C ATOM 267 NZ LYS A 20 3.296 -3.045 -10.711 1.00 0.00 N ATOM 0 H LYS A 20 4.329 2.308 -7.541 1.00 0.00 H new ATOM 0 HA LYS A 20 2.920 2.344 -10.011 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.118 0.494 -7.627 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.924 0.188 -8.872 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.759 0.659 -9.736 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.378 -0.867 -8.963 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.774 0.228 -11.302 1.00 0.00 H new ATOM 0 HD3 LYS A 20 4.179 -0.797 -11.519 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.038 -1.731 -9.626 1.00 0.00 H new ATOM 0 HE3 LYS A 20 1.700 -1.803 -11.344 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.834 -3.692 -11.381 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.255 -2.826 -11.048 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.352 -3.496 -9.776 1.00 0.00 H new ATOM 281 N ALA A 21 0.368 2.105 -9.177 1.00 0.00 N ATOM 282 CA ALA A 21 -1.006 2.492 -8.881 1.00 0.00 C ATOM 283 C ALA A 21 -1.912 1.269 -8.781 1.00 0.00 C ATOM 284 O ALA A 21 -1.606 0.211 -9.331 1.00 0.00 O ATOM 285 CB ALA A 21 -1.526 3.450 -9.944 1.00 0.00 C ATOM 0 H ALA A 21 0.459 1.390 -9.899 1.00 0.00 H new ATOM 0 HA ALA A 21 -1.014 2.998 -7.916 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -2.553 3.730 -9.710 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -0.902 4.343 -9.965 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.496 2.963 -10.919 1.00 0.00 H new ATOM 291 N PHE A 22 -3.027 1.420 -8.074 1.00 0.00 N ATOM 292 CA PHE A 22 -3.976 0.327 -7.900 1.00 0.00 C ATOM 293 C PHE A 22 -5.336 0.854 -7.451 1.00 0.00 C ATOM 294 O PHE A 22 -5.426 1.891 -6.794 1.00 0.00 O ATOM 295 CB PHE A 22 -3.444 -0.680 -6.878 1.00 0.00 C ATOM 296 CG PHE A 22 -2.012 -1.070 -7.110 1.00 0.00 C ATOM 297 CD1 PHE A 22 -0.981 -0.337 -6.547 1.00 0.00 C ATOM 298 CD2 PHE A 22 -1.698 -2.170 -7.892 1.00 0.00 C ATOM 299 CE1 PHE A 22 0.338 -0.693 -6.757 1.00 0.00 C ATOM 300 CE2 PHE A 22 -0.381 -2.531 -8.106 1.00 0.00 C ATOM 301 CZ PHE A 22 0.638 -1.791 -7.539 1.00 0.00 C ATOM 0 H PHE A 22 -3.295 2.289 -7.612 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.099 -0.172 -8.862 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -3.539 -0.256 -5.878 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.065 -1.575 -6.905 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.210 0.524 -5.936 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -2.491 -2.751 -8.339 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.132 -0.114 -6.310 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.149 -3.391 -8.716 1.00 0.00 H new ATOM 0 HZ PHE A 22 1.668 -2.071 -7.707 1.00 0.00 H new ATOM 311 N ARG A 23 -6.392 0.132 -7.812 1.00 0.00 N ATOM 312 CA ARG A 23 -7.747 0.526 -7.449 1.00 0.00 C ATOM 313 C ARG A 23 -7.997 0.307 -5.960 1.00 0.00 C ATOM 314 O ARG A 23 -8.392 1.227 -5.243 1.00 0.00 O ATOM 315 CB ARG A 23 -8.768 -0.264 -8.270 1.00 0.00 C ATOM 316 CG ARG A 23 -8.527 -0.198 -9.769 1.00 0.00 C ATOM 317 CD ARG A 23 -9.764 -0.611 -10.551 1.00 0.00 C ATOM 318 NE ARG A 23 -9.570 -0.478 -11.992 1.00 0.00 N ATOM 319 CZ ARG A 23 -8.848 -1.325 -12.717 1.00 0.00 C ATOM 320 NH1 ARG A 23 -8.255 -2.360 -12.138 1.00 0.00 N ATOM 321 NH2 ARG A 23 -8.718 -1.138 -14.024 1.00 0.00 N ATOM 0 H ARG A 23 -6.335 -0.729 -8.356 1.00 0.00 H new ATOM 0 HA ARG A 23 -7.860 1.588 -7.666 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -8.748 -1.307 -7.953 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -9.767 0.115 -8.054 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -8.240 0.816 -10.048 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -7.694 -0.849 -10.034 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -10.015 -1.645 -10.313 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -10.610 0.002 -10.241 1.00 0.00 H new ATOM 0 HE ARG A 23 -10.013 0.308 -12.468 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -8.353 -2.507 -11.133 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -7.701 -3.009 -12.697 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -9.173 -0.343 -14.473 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -8.163 -1.789 -14.580 1.00 0.00 H new ATOM 335 N THR A 24 -7.764 -0.918 -5.499 1.00 0.00 N ATOM 336 CA THR A 24 -7.965 -1.259 -4.097 1.00 0.00 C ATOM 337 C THR A 24 -6.634 -1.510 -3.396 1.00 0.00 C ATOM 338 O THR A 24 -5.577 -1.495 -4.027 1.00 0.00 O ATOM 339 CB THR A 24 -8.856 -2.506 -3.944 1.00 0.00 C ATOM 340 OG1 THR A 24 -8.114 -3.683 -4.283 1.00 0.00 O ATOM 341 CG2 THR A 24 -10.088 -2.403 -4.831 1.00 0.00 C ATOM 0 H THR A 24 -7.435 -1.691 -6.078 1.00 0.00 H new ATOM 0 HA THR A 24 -8.462 -0.407 -3.633 1.00 0.00 H new ATOM 0 HB THR A 24 -9.180 -2.569 -2.905 1.00 0.00 H new ATOM 0 HG1 THR A 24 -8.687 -4.472 -4.181 1.00 0.00 H new ATOM 0 HG21 THR A 24 -10.702 -3.295 -4.706 1.00 0.00 H new ATOM 0 HG22 THR A 24 -10.666 -1.522 -4.550 1.00 0.00 H new ATOM 0 HG23 THR A 24 -9.780 -2.318 -5.873 1.00 0.00 H new ATOM 349 N ARG A 25 -6.694 -1.742 -2.089 1.00 0.00 N ATOM 350 CA ARG A 25 -5.493 -1.996 -1.303 1.00 0.00 C ATOM 351 C ARG A 25 -4.867 -3.335 -1.683 1.00 0.00 C ATOM 352 O ARG A 25 -3.720 -3.392 -2.125 1.00 0.00 O ATOM 353 CB ARG A 25 -5.823 -1.981 0.191 1.00 0.00 C ATOM 354 CG ARG A 25 -4.608 -2.169 1.085 1.00 0.00 C ATOM 355 CD ARG A 25 -3.644 -0.999 0.970 1.00 0.00 C ATOM 356 NE ARG A 25 -2.545 -1.098 1.926 1.00 0.00 N ATOM 357 CZ ARG A 25 -1.991 -0.048 2.521 1.00 0.00 C ATOM 358 NH1 ARG A 25 -2.431 1.175 2.259 1.00 0.00 N ATOM 359 NH2 ARG A 25 -0.994 -0.219 3.380 1.00 0.00 N ATOM 0 H ARG A 25 -7.561 -1.759 -1.552 1.00 0.00 H new ATOM 0 HA ARG A 25 -4.775 -1.205 -1.518 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -6.303 -1.034 0.439 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -6.545 -2.770 0.403 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -4.930 -2.275 2.121 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -4.095 -3.092 0.814 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -3.241 -0.960 -0.042 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -4.184 -0.067 1.135 1.00 0.00 H new ATOM 0 HE ARG A 25 -2.183 -2.025 2.149 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -3.197 1.311 1.599 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -2.004 1.980 2.717 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -0.652 -1.158 3.584 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -0.570 0.589 3.836 1.00 0.00 H new ATOM 373 N SER A 26 -5.629 -4.409 -1.507 1.00 0.00 N ATOM 374 CA SER A 26 -5.149 -5.748 -1.828 1.00 0.00 C ATOM 375 C SER A 26 -4.356 -5.743 -3.132 1.00 0.00 C ATOM 376 O SER A 26 -3.280 -6.334 -3.219 1.00 0.00 O ATOM 377 CB SER A 26 -6.323 -6.723 -1.935 1.00 0.00 C ATOM 378 OG SER A 26 -5.867 -8.057 -2.077 1.00 0.00 O ATOM 0 H SER A 26 -6.582 -4.378 -1.144 1.00 0.00 H new ATOM 0 HA SER A 26 -4.490 -6.073 -1.023 1.00 0.00 H new ATOM 0 HB2 SER A 26 -6.949 -6.642 -1.046 1.00 0.00 H new ATOM 0 HB3 SER A 26 -6.945 -6.455 -2.789 1.00 0.00 H new ATOM 0 HG SER A 26 -6.636 -8.661 -2.142 1.00 0.00 H new ATOM 384 N ASN A 27 -4.898 -5.072 -4.143 1.00 0.00 N ATOM 385 CA ASN A 27 -4.243 -4.990 -5.443 1.00 0.00 C ATOM 386 C ASN A 27 -2.918 -4.241 -5.339 1.00 0.00 C ATOM 387 O ASN A 27 -1.964 -4.541 -6.058 1.00 0.00 O ATOM 388 CB ASN A 27 -5.156 -4.295 -6.455 1.00 0.00 C ATOM 389 CG ASN A 27 -4.852 -4.702 -7.884 1.00 0.00 C ATOM 390 OD1 ASN A 27 -3.718 -4.582 -8.347 1.00 0.00 O ATOM 391 ND2 ASN A 27 -5.868 -5.187 -8.589 1.00 0.00 N ATOM 0 H ASN A 27 -5.788 -4.578 -4.087 1.00 0.00 H new ATOM 0 HA ASN A 27 -4.040 -6.005 -5.784 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -6.195 -4.532 -6.226 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -5.047 -3.215 -6.357 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -5.725 -5.478 -9.556 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -6.791 -5.268 -8.163 1.00 0.00 H new ATOM 398 N LEU A 28 -2.866 -3.265 -4.439 1.00 0.00 N ATOM 399 CA LEU A 28 -1.658 -2.472 -4.239 1.00 0.00 C ATOM 400 C LEU A 28 -0.647 -3.227 -3.382 1.00 0.00 C ATOM 401 O LEU A 28 0.468 -3.509 -3.821 1.00 0.00 O ATOM 402 CB LEU A 28 -2.005 -1.135 -3.581 1.00 0.00 C ATOM 403 CG LEU A 28 -0.914 -0.514 -2.708 1.00 0.00 C ATOM 404 CD1 LEU A 28 0.310 -0.174 -3.544 1.00 0.00 C ATOM 405 CD2 LEU A 28 -1.439 0.727 -2.000 1.00 0.00 C ATOM 0 H LEU A 28 -3.646 -3.004 -3.836 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.210 -2.284 -5.215 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.264 -0.423 -4.365 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.896 -1.274 -2.969 1.00 0.00 H new ATOM 0 HG LEU A 28 -0.622 -1.243 -1.952 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.076 0.267 -2.906 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.700 -1.082 -4.004 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.033 0.537 -4.322 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.649 1.156 -1.383 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.759 1.460 -2.740 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.285 0.455 -1.369 1.00 0.00 H new ATOM 417 N THR A 29 -1.045 -3.553 -2.156 1.00 0.00 N ATOM 418 CA THR A 29 -0.175 -4.276 -1.237 1.00 0.00 C ATOM 419 C THR A 29 0.425 -5.509 -1.903 1.00 0.00 C ATOM 420 O THR A 29 1.632 -5.743 -1.829 1.00 0.00 O ATOM 421 CB THR A 29 -0.934 -4.710 0.031 1.00 0.00 C ATOM 422 OG1 THR A 29 -1.336 -3.558 0.780 1.00 0.00 O ATOM 423 CG2 THR A 29 -0.066 -5.608 0.900 1.00 0.00 C ATOM 0 H THR A 29 -1.965 -3.328 -1.777 1.00 0.00 H new ATOM 0 HA THR A 29 0.626 -3.592 -0.956 1.00 0.00 H new ATOM 0 HB THR A 29 -1.817 -5.270 -0.275 1.00 0.00 H new ATOM 0 HG1 THR A 29 -1.216 -3.732 1.737 1.00 0.00 H new ATOM 0 HG21 THR A 29 -0.623 -5.902 1.790 1.00 0.00 H new ATOM 0 HG22 THR A 29 0.215 -6.498 0.337 1.00 0.00 H new ATOM 0 HG23 THR A 29 0.833 -5.068 1.197 1.00 0.00 H new ATOM 431 N THR A 30 -0.425 -6.296 -2.555 1.00 0.00 N ATOM 432 CA THR A 30 0.022 -7.506 -3.235 1.00 0.00 C ATOM 433 C THR A 30 1.275 -7.242 -4.062 1.00 0.00 C ATOM 434 O THR A 30 2.119 -8.123 -4.227 1.00 0.00 O ATOM 435 CB THR A 30 -1.077 -8.072 -4.155 1.00 0.00 C ATOM 436 OG1 THR A 30 -2.094 -8.704 -3.371 1.00 0.00 O ATOM 437 CG2 THR A 30 -0.494 -9.072 -5.141 1.00 0.00 C ATOM 0 H THR A 30 -1.427 -6.117 -2.627 1.00 0.00 H new ATOM 0 HA THR A 30 0.250 -8.238 -2.460 1.00 0.00 H new ATOM 0 HB THR A 30 -1.513 -7.245 -4.716 1.00 0.00 H new ATOM 0 HG1 THR A 30 -2.777 -8.044 -3.128 1.00 0.00 H new ATOM 0 HG21 THR A 30 -1.288 -9.458 -5.780 1.00 0.00 H new ATOM 0 HG22 THR A 30 0.259 -8.580 -5.756 1.00 0.00 H new ATOM 0 HG23 THR A 30 -0.035 -9.896 -4.595 1.00 0.00 H new ATOM 445 N HIS A 31 1.391 -6.023 -4.579 1.00 0.00 N ATOM 446 CA HIS A 31 2.543 -5.642 -5.388 1.00 0.00 C ATOM 447 C HIS A 31 3.659 -5.080 -4.514 1.00 0.00 C ATOM 448 O HIS A 31 4.840 -5.253 -4.812 1.00 0.00 O ATOM 449 CB HIS A 31 2.135 -4.610 -6.441 1.00 0.00 C ATOM 450 CG HIS A 31 3.235 -3.663 -6.809 1.00 0.00 C ATOM 451 ND1 HIS A 31 4.129 -3.908 -7.829 1.00 0.00 N ATOM 452 CD2 HIS A 31 3.581 -2.463 -6.287 1.00 0.00 C ATOM 453 CE1 HIS A 31 4.979 -2.901 -7.918 1.00 0.00 C ATOM 454 NE2 HIS A 31 4.668 -2.010 -6.994 1.00 0.00 N ATOM 0 H HIS A 31 0.701 -5.282 -4.452 1.00 0.00 H new ATOM 0 HA HIS A 31 2.914 -6.535 -5.890 1.00 0.00 H new ATOM 0 HB2 HIS A 31 1.800 -5.131 -7.338 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.285 -4.039 -6.068 1.00 0.00 H new ATOM 0 HD2 HIS A 31 3.093 -1.956 -5.467 1.00 0.00 H new ATOM 0 HE1 HIS A 31 5.790 -2.820 -8.626 1.00 0.00 H new ATOM 0 HE2 HIS A 31 5.156 -1.129 -6.832 1.00 0.00 H new ATOM 462 N GLN A 32 3.276 -4.405 -3.434 1.00 0.00 N ATOM 463 CA GLN A 32 4.245 -3.816 -2.518 1.00 0.00 C ATOM 464 C GLN A 32 5.141 -4.890 -1.909 1.00 0.00 C ATOM 465 O GLN A 32 6.204 -4.592 -1.365 1.00 0.00 O ATOM 466 CB GLN A 32 3.528 -3.045 -1.409 1.00 0.00 C ATOM 467 CG GLN A 32 2.850 -1.773 -1.894 1.00 0.00 C ATOM 468 CD GLN A 32 2.824 -0.687 -0.837 1.00 0.00 C ATOM 469 OE1 GLN A 32 3.869 -0.250 -0.354 1.00 0.00 O ATOM 470 NE2 GLN A 32 1.627 -0.244 -0.471 1.00 0.00 N ATOM 0 H GLN A 32 2.302 -4.253 -3.173 1.00 0.00 H new ATOM 0 HA GLN A 32 4.869 -3.126 -3.085 1.00 0.00 H new ATOM 0 HB2 GLN A 32 2.781 -3.693 -0.951 1.00 0.00 H new ATOM 0 HB3 GLN A 32 4.248 -2.790 -0.631 1.00 0.00 H new ATOM 0 HG2 GLN A 32 3.370 -1.403 -2.777 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.829 -2.003 -2.198 1.00 0.00 H new ATOM 0 HE21 GLN A 32 0.787 -0.634 -0.897 1.00 0.00 H new ATOM 0 HE22 GLN A 32 1.548 0.487 0.236 1.00 0.00 H new ATOM 479 N VAL A 33 4.704 -6.142 -2.004 1.00 0.00 N ATOM 480 CA VAL A 33 5.466 -7.261 -1.463 1.00 0.00 C ATOM 481 C VAL A 33 6.885 -7.279 -2.019 1.00 0.00 C ATOM 482 O VAL A 33 7.818 -7.726 -1.351 1.00 0.00 O ATOM 483 CB VAL A 33 4.786 -8.607 -1.777 1.00 0.00 C ATOM 484 CG1 VAL A 33 5.531 -9.751 -1.106 1.00 0.00 C ATOM 485 CG2 VAL A 33 3.328 -8.582 -1.344 1.00 0.00 C ATOM 0 H VAL A 33 3.826 -6.407 -2.451 1.00 0.00 H new ATOM 0 HA VAL A 33 5.504 -7.125 -0.382 1.00 0.00 H new ATOM 0 HB VAL A 33 4.818 -8.767 -2.855 1.00 0.00 H new ATOM 0 HG11 VAL A 33 5.036 -10.694 -1.339 1.00 0.00 H new ATOM 0 HG12 VAL A 33 6.558 -9.780 -1.471 1.00 0.00 H new ATOM 0 HG13 VAL A 33 5.534 -9.600 -0.027 1.00 0.00 H new ATOM 0 HG21 VAL A 33 2.864 -9.541 -1.574 1.00 0.00 H new ATOM 0 HG22 VAL A 33 3.270 -8.398 -0.271 1.00 0.00 H new ATOM 0 HG23 VAL A 33 2.804 -7.788 -1.877 1.00 0.00 H new ATOM 495 N ILE A 34 7.041 -6.790 -3.244 1.00 0.00 N ATOM 496 CA ILE A 34 8.348 -6.748 -3.889 1.00 0.00 C ATOM 497 C ILE A 34 9.317 -5.865 -3.111 1.00 0.00 C ATOM 498 O ILE A 34 10.533 -6.043 -3.186 1.00 0.00 O ATOM 499 CB ILE A 34 8.245 -6.229 -5.335 1.00 0.00 C ATOM 500 CG1 ILE A 34 7.852 -4.750 -5.343 1.00 0.00 C ATOM 501 CG2 ILE A 34 7.240 -7.054 -6.125 1.00 0.00 C ATOM 502 CD1 ILE A 34 7.590 -4.202 -6.728 1.00 0.00 C ATOM 0 H ILE A 34 6.279 -6.417 -3.810 1.00 0.00 H new ATOM 0 HA ILE A 34 8.725 -7.770 -3.905 1.00 0.00 H new ATOM 0 HB ILE A 34 9.221 -6.329 -5.811 1.00 0.00 H new ATOM 0 HG12 ILE A 34 6.958 -4.617 -4.733 1.00 0.00 H new ATOM 0 HG13 ILE A 34 8.647 -4.169 -4.875 1.00 0.00 H new ATOM 0 HG21 ILE A 34 7.179 -6.674 -7.145 1.00 0.00 H new ATOM 0 HG22 ILE A 34 7.560 -8.096 -6.144 1.00 0.00 H new ATOM 0 HG23 ILE A 34 6.260 -6.984 -5.653 1.00 0.00 H new ATOM 0 HD11 ILE A 34 7.317 -3.149 -6.657 1.00 0.00 H new ATOM 0 HD12 ILE A 34 8.489 -4.303 -7.335 1.00 0.00 H new ATOM 0 HD13 ILE A 34 6.775 -4.758 -7.191 1.00 0.00 H new ATOM 514 N HIS A 35 8.770 -4.912 -2.362 1.00 0.00 N ATOM 515 CA HIS A 35 9.586 -4.002 -1.567 1.00 0.00 C ATOM 516 C HIS A 35 9.767 -4.533 -0.148 1.00 0.00 C ATOM 517 O HIS A 35 10.638 -4.074 0.592 1.00 0.00 O ATOM 518 CB HIS A 35 8.947 -2.613 -1.527 1.00 0.00 C ATOM 519 CG HIS A 35 8.655 -2.050 -2.883 1.00 0.00 C ATOM 520 ND1 HIS A 35 7.477 -1.800 -3.503 1.00 0.00 N flip ATOM 521 CD2 HIS A 35 9.641 -1.674 -3.771 1.00 0.00 C flip ATOM 522 CE1 HIS A 35 7.771 -1.282 -4.741 1.00 0.00 C flip ATOM 523 NE2 HIS A 35 9.083 -1.216 -4.877 1.00 0.00 N flip ATOM 0 H HIS A 35 7.765 -4.750 -2.289 1.00 0.00 H new ATOM 0 HA HIS A 35 10.567 -3.929 -2.036 1.00 0.00 H new ATOM 0 HB2 HIS A 35 8.020 -2.665 -0.957 1.00 0.00 H new ATOM 0 HB3 HIS A 35 9.611 -1.932 -0.995 1.00 0.00 H new ATOM 0 HD1 HIS A 35 6.545 -1.965 -3.122 1.00 0.00 H new ATOM 0 HD2 HIS A 35 10.704 -1.743 -3.590 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.047 -0.978 -5.482 1.00 0.00 H new ATOM 531 N THR A 36 8.938 -5.502 0.226 1.00 0.00 N ATOM 532 CA THR A 36 9.005 -6.094 1.557 1.00 0.00 C ATOM 533 C THR A 36 9.986 -7.259 1.591 1.00 0.00 C ATOM 534 O THR A 36 9.938 -8.150 0.744 1.00 0.00 O ATOM 535 CB THR A 36 7.622 -6.588 2.022 1.00 0.00 C ATOM 536 OG1 THR A 36 7.292 -7.814 1.360 1.00 0.00 O ATOM 537 CG2 THR A 36 6.551 -5.546 1.736 1.00 0.00 C ATOM 0 H THR A 36 8.212 -5.894 -0.374 1.00 0.00 H new ATOM 0 HA THR A 36 9.350 -5.312 2.234 1.00 0.00 H new ATOM 0 HB THR A 36 7.663 -6.757 3.098 1.00 0.00 H new ATOM 0 HG1 THR A 36 7.553 -7.757 0.417 1.00 0.00 H new ATOM 0 HG21 THR A 36 5.583 -5.917 2.073 1.00 0.00 H new ATOM 0 HG22 THR A 36 6.790 -4.624 2.265 1.00 0.00 H new ATOM 0 HG23 THR A 36 6.511 -5.350 0.665 1.00 0.00 H new