USER MOD reduce.3.24.130724 H: found=0, std=0, add=197, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 194 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 13 CYS SG : rot -19:sc= 0.0669 USER MOD Set 1.2: A 16 CYS SG : rot -45:sc= -0.785 USER MOD Set 1.3: A 29 HIS : no HD1:sc= -2.65! K(o=-3.2!,f=-7.3) USER MOD Set 1.4: A 33 HIS : no HE2:sc= 0.138 K(o=-3.2,f=-6.2) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= -0.0118 USER MOD Single : A 23 ASN : amide:sc= -1.03 K(o=-1,f=-5.8!) USER MOD Single : A 24 ASN : amide:sc= -2.64! C(o=-2.6!,f=-1.9!) USER MOD Single : A 28 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=-0.38) USER MOD Single : A 31 LYS NZ :NH3+ -145:sc= -0.0347 (180deg=-1.22) USER MOD Single : A 32 MET CE :methyl -159:sc= -0.0575 (180deg=-0.485) USER MOD ----------------------------------------------------------------- ATOM 81 N LYS A 9 -7.040 -7.880 -4.194 1.00 0.00 N ATOM 82 CA LYS A 9 -7.378 -6.473 -4.372 1.00 0.00 C ATOM 83 C LYS A 9 -6.752 -5.920 -5.648 1.00 0.00 C ATOM 84 O LYS A 9 -5.643 -6.287 -6.034 1.00 0.00 O ATOM 85 CB LYS A 9 -6.906 -5.658 -3.165 1.00 0.00 C ATOM 86 CG LYS A 9 -7.879 -5.677 -2.000 1.00 0.00 C ATOM 87 CD LYS A 9 -7.663 -6.891 -1.112 1.00 0.00 C ATOM 88 CE LYS A 9 -8.867 -7.152 -0.220 1.00 0.00 C ATOM 89 NZ LYS A 9 -9.941 -7.890 -0.940 1.00 0.00 N ATOM 0 HA LYS A 9 -8.462 -6.393 -4.456 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -5.944 -6.045 -2.830 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -6.744 -4.626 -3.475 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -7.760 -4.768 -1.410 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -8.901 -5.679 -2.379 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -7.472 -7.767 -1.732 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -6.778 -6.738 -0.494 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -8.555 -7.725 0.653 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -9.260 -6.204 0.146 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -10.744 -8.048 -0.298 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -10.257 -7.332 -1.759 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -9.573 -8.806 -1.267 1.00 0.00 H new ATOM 103 N PRO A 10 -7.479 -5.014 -6.320 1.00 0.00 N ATOM 104 CA PRO A 10 -7.014 -4.390 -7.562 1.00 0.00 C ATOM 105 C PRO A 10 -5.852 -3.430 -7.328 1.00 0.00 C ATOM 106 O PRO A 10 -5.191 -2.999 -8.273 1.00 0.00 O ATOM 107 CB PRO A 10 -8.245 -3.628 -8.059 1.00 0.00 C ATOM 108 CG PRO A 10 -9.044 -3.358 -6.831 1.00 0.00 C ATOM 109 CD PRO A 10 -8.810 -4.529 -5.918 1.00 0.00 C ATOM 0 HA PRO A 10 -6.637 -5.126 -8.272 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -7.962 -2.702 -8.559 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -8.812 -4.218 -8.779 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -8.731 -2.427 -6.359 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -10.103 -3.255 -7.069 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -8.830 -4.231 -4.870 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -9.573 -5.297 -6.046 1.00 0.00 H new ATOM 117 N TYR A 11 -5.609 -3.099 -6.065 1.00 0.00 N ATOM 118 CA TYR A 11 -4.528 -2.188 -5.708 1.00 0.00 C ATOM 119 C TYR A 11 -3.375 -2.941 -5.051 1.00 0.00 C ATOM 120 O TYR A 11 -3.453 -3.320 -3.882 1.00 0.00 O ATOM 121 CB TYR A 11 -5.042 -1.097 -4.767 1.00 0.00 C ATOM 122 CG TYR A 11 -6.256 -0.365 -5.293 1.00 0.00 C ATOM 123 CD1 TYR A 11 -6.167 0.451 -6.414 1.00 0.00 C ATOM 124 CD2 TYR A 11 -7.491 -0.489 -4.670 1.00 0.00 C ATOM 125 CE1 TYR A 11 -7.273 1.122 -6.898 1.00 0.00 C ATOM 126 CE2 TYR A 11 -8.603 0.177 -5.148 1.00 0.00 C ATOM 127 CZ TYR A 11 -8.488 0.982 -6.262 1.00 0.00 C ATOM 128 OH TYR A 11 -9.593 1.648 -6.741 1.00 0.00 O ATOM 0 H TYR A 11 -6.146 -3.448 -5.271 1.00 0.00 H new ATOM 0 HA TYR A 11 -4.160 -1.725 -6.624 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -5.288 -1.546 -3.804 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -4.243 -0.377 -4.589 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -5.217 0.563 -6.915 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -7.584 -1.117 -3.796 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -7.186 1.753 -7.770 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -9.556 0.068 -4.652 1.00 0.00 H new ATOM 0 HH TYR A 11 -10.369 1.440 -6.179 1.00 0.00 H new ATOM 138 N SER A 12 -2.306 -3.154 -5.812 1.00 0.00 N ATOM 139 CA SER A 12 -1.138 -3.865 -5.306 1.00 0.00 C ATOM 140 C SER A 12 0.116 -3.003 -5.425 1.00 0.00 C ATOM 141 O SER A 12 0.369 -2.396 -6.465 1.00 0.00 O ATOM 142 CB SER A 12 -0.942 -5.176 -6.068 1.00 0.00 C ATOM 143 OG SER A 12 -0.415 -4.940 -7.362 1.00 0.00 O ATOM 0 H SER A 12 -2.225 -2.844 -6.781 1.00 0.00 H new ATOM 0 HA SER A 12 -1.308 -4.087 -4.253 1.00 0.00 H new ATOM 0 HB2 SER A 12 -0.268 -5.827 -5.511 1.00 0.00 H new ATOM 0 HB3 SER A 12 -1.895 -5.699 -6.150 1.00 0.00 H new ATOM 0 HG SER A 12 -0.297 -5.794 -7.828 1.00 0.00 H new ATOM 149 N CYS A 13 0.896 -2.954 -4.350 1.00 0.00 N ATOM 150 CA CYS A 13 2.123 -2.167 -4.332 1.00 0.00 C ATOM 151 C CYS A 13 3.268 -2.928 -4.996 1.00 0.00 C ATOM 152 O CYS A 13 3.592 -4.048 -4.603 1.00 0.00 O ATOM 153 CB CYS A 13 2.502 -1.809 -2.893 1.00 0.00 C ATOM 154 SG CYS A 13 3.726 -0.466 -2.759 1.00 0.00 S ATOM 0 H CYS A 13 0.700 -3.450 -3.480 1.00 0.00 H new ATOM 0 HA CYS A 13 1.945 -1.250 -4.894 1.00 0.00 H new ATOM 0 HB2 CYS A 13 1.601 -1.520 -2.352 1.00 0.00 H new ATOM 0 HB3 CYS A 13 2.898 -2.697 -2.401 1.00 0.00 H new ATOM 0 HG CYS A 13 4.348 -0.331 -3.893 1.00 0.00 H new ATOM 159 N ALA A 14 3.875 -2.310 -6.004 1.00 0.00 N ATOM 160 CA ALA A 14 4.984 -2.927 -6.721 1.00 0.00 C ATOM 161 C ALA A 14 6.302 -2.711 -5.985 1.00 0.00 C ATOM 162 O ALA A 14 7.376 -2.797 -6.579 1.00 0.00 O ATOM 163 CB ALA A 14 5.070 -2.373 -8.136 1.00 0.00 C ATOM 0 H ALA A 14 3.617 -1.383 -6.342 1.00 0.00 H new ATOM 0 HA ALA A 14 4.799 -4.000 -6.773 1.00 0.00 H new ATOM 0 HB1 ALA A 14 5.902 -2.842 -8.660 1.00 0.00 H new ATOM 0 HB2 ALA A 14 4.142 -2.584 -8.666 1.00 0.00 H new ATOM 0 HB3 ALA A 14 5.228 -1.295 -8.096 1.00 0.00 H new ATOM 169 N GLU A 15 6.211 -2.429 -4.689 1.00 0.00 N ATOM 170 CA GLU A 15 7.397 -2.199 -3.873 1.00 0.00 C ATOM 171 C GLU A 15 7.504 -3.240 -2.762 1.00 0.00 C ATOM 172 O GLU A 15 8.521 -3.922 -2.631 1.00 0.00 O ATOM 173 CB GLU A 15 7.363 -0.794 -3.268 1.00 0.00 C ATOM 174 CG GLU A 15 7.765 0.299 -4.244 1.00 0.00 C ATOM 175 CD GLU A 15 6.755 0.484 -5.360 1.00 0.00 C ATOM 176 OE1 GLU A 15 5.541 0.379 -5.086 1.00 0.00 O ATOM 177 OE2 GLU A 15 7.179 0.735 -6.507 1.00 0.00 O ATOM 0 H GLU A 15 5.329 -2.354 -4.182 1.00 0.00 H new ATOM 0 HA GLU A 15 8.272 -2.289 -4.517 1.00 0.00 H new ATOM 0 HB2 GLU A 15 6.357 -0.590 -2.901 1.00 0.00 H new ATOM 0 HB3 GLU A 15 8.029 -0.763 -2.406 1.00 0.00 H new ATOM 0 HG2 GLU A 15 7.881 1.239 -3.704 1.00 0.00 H new ATOM 0 HG3 GLU A 15 8.737 0.057 -4.675 1.00 0.00 H new ATOM 184 N CYS A 16 6.447 -3.357 -1.965 1.00 0.00 N ATOM 185 CA CYS A 16 6.421 -4.313 -0.865 1.00 0.00 C ATOM 186 C CYS A 16 5.408 -5.423 -1.134 1.00 0.00 C ATOM 187 O CYS A 16 5.276 -6.362 -0.348 1.00 0.00 O ATOM 188 CB CYS A 16 6.080 -3.604 0.447 1.00 0.00 C ATOM 189 SG CYS A 16 4.540 -2.633 0.389 1.00 0.00 S ATOM 0 H CYS A 16 5.597 -2.801 -2.061 1.00 0.00 H new ATOM 0 HA CYS A 16 7.411 -4.760 -0.781 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.998 -4.348 1.239 1.00 0.00 H new ATOM 0 HB3 CYS A 16 6.904 -2.943 0.715 1.00 0.00 H new ATOM 0 HG CYS A 16 4.503 -1.943 -0.712 1.00 0.00 H new ATOM 194 N LYS A 17 4.695 -5.309 -2.249 1.00 0.00 N ATOM 195 CA LYS A 17 3.695 -6.301 -2.624 1.00 0.00 C ATOM 196 C LYS A 17 2.568 -6.353 -1.598 1.00 0.00 C ATOM 197 O LYS A 17 2.234 -7.419 -1.084 1.00 0.00 O ATOM 198 CB LYS A 17 4.342 -7.682 -2.756 1.00 0.00 C ATOM 199 CG LYS A 17 5.386 -7.762 -3.857 1.00 0.00 C ATOM 200 CD LYS A 17 4.744 -7.767 -5.234 1.00 0.00 C ATOM 201 CE LYS A 17 4.117 -9.115 -5.553 1.00 0.00 C ATOM 202 NZ LYS A 17 3.759 -9.234 -6.993 1.00 0.00 N ATOM 0 H LYS A 17 4.791 -4.538 -2.910 1.00 0.00 H new ATOM 0 HA LYS A 17 3.274 -6.009 -3.586 1.00 0.00 H new ATOM 0 HB2 LYS A 17 4.806 -7.949 -1.807 1.00 0.00 H new ATOM 0 HB3 LYS A 17 3.565 -8.421 -2.950 1.00 0.00 H new ATOM 0 HG2 LYS A 17 6.068 -6.916 -3.775 1.00 0.00 H new ATOM 0 HG3 LYS A 17 5.983 -8.665 -3.729 1.00 0.00 H new ATOM 0 HD2 LYS A 17 3.982 -6.989 -5.284 1.00 0.00 H new ATOM 0 HD3 LYS A 17 5.494 -7.526 -5.987 1.00 0.00 H new ATOM 0 HE2 LYS A 17 4.812 -9.911 -5.285 1.00 0.00 H new ATOM 0 HE3 LYS A 17 3.223 -9.253 -4.944 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 3.335 -10.167 -7.169 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 3.077 -8.490 -7.244 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 4.615 -9.128 -7.574 1.00 0.00 H new ATOM 216 N GLU A 18 1.986 -5.194 -1.306 1.00 0.00 N ATOM 217 CA GLU A 18 0.896 -5.109 -0.342 1.00 0.00 C ATOM 218 C GLU A 18 -0.438 -4.876 -1.047 1.00 0.00 C ATOM 219 O GLU A 18 -0.496 -4.228 -2.093 1.00 0.00 O ATOM 220 CB GLU A 18 1.158 -3.982 0.660 1.00 0.00 C ATOM 221 CG GLU A 18 0.554 -4.235 2.031 1.00 0.00 C ATOM 222 CD GLU A 18 1.168 -5.433 2.728 1.00 0.00 C ATOM 223 OE1 GLU A 18 2.280 -5.293 3.279 1.00 0.00 O ATOM 224 OE2 GLU A 18 0.538 -6.511 2.722 1.00 0.00 O ATOM 0 H GLU A 18 2.251 -4.302 -1.723 1.00 0.00 H new ATOM 0 HA GLU A 18 0.844 -6.057 0.193 1.00 0.00 H new ATOM 0 HB2 GLU A 18 2.234 -3.844 0.766 1.00 0.00 H new ATOM 0 HB3 GLU A 18 0.755 -3.051 0.261 1.00 0.00 H new ATOM 0 HG2 GLU A 18 0.689 -3.350 2.652 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -0.520 -4.391 1.927 1.00 0.00 H new ATOM 231 N THR A 19 -1.508 -5.410 -0.467 1.00 0.00 N ATOM 232 CA THR A 19 -2.840 -5.263 -1.040 1.00 0.00 C ATOM 233 C THR A 19 -3.630 -4.174 -0.323 1.00 0.00 C ATOM 234 O THR A 19 -3.468 -3.966 0.880 1.00 0.00 O ATOM 235 CB THR A 19 -3.630 -6.584 -0.970 1.00 0.00 C ATOM 236 OG1 THR A 19 -3.759 -7.007 0.391 1.00 0.00 O ATOM 237 CG2 THR A 19 -2.940 -7.670 -1.782 1.00 0.00 C ATOM 0 H THR A 19 -1.478 -5.948 0.399 1.00 0.00 H new ATOM 0 HA THR A 19 -2.706 -4.983 -2.085 1.00 0.00 H new ATOM 0 HB THR A 19 -4.621 -6.412 -1.391 1.00 0.00 H new ATOM 0 HG1 THR A 19 -4.264 -7.846 0.426 1.00 0.00 H new ATOM 0 HG21 THR A 19 -3.516 -8.593 -1.718 1.00 0.00 H new ATOM 0 HG22 THR A 19 -2.871 -7.357 -2.824 1.00 0.00 H new ATOM 0 HG23 THR A 19 -1.938 -7.839 -1.387 1.00 0.00 H new ATOM 245 N PHE A 20 -4.485 -3.482 -1.068 1.00 0.00 N ATOM 246 CA PHE A 20 -5.300 -2.413 -0.502 1.00 0.00 C ATOM 247 C PHE A 20 -6.731 -2.485 -1.027 1.00 0.00 C ATOM 248 O PHE A 20 -6.960 -2.786 -2.198 1.00 0.00 O ATOM 249 CB PHE A 20 -4.692 -1.049 -0.834 1.00 0.00 C ATOM 250 CG PHE A 20 -3.307 -0.860 -0.283 1.00 0.00 C ATOM 251 CD1 PHE A 20 -2.197 -1.241 -1.019 1.00 0.00 C ATOM 252 CD2 PHE A 20 -3.117 -0.301 0.970 1.00 0.00 C ATOM 253 CE1 PHE A 20 -0.922 -1.069 -0.514 1.00 0.00 C ATOM 254 CE2 PHE A 20 -1.844 -0.126 1.481 1.00 0.00 C ATOM 255 CZ PHE A 20 -0.745 -0.510 0.737 1.00 0.00 C ATOM 0 H PHE A 20 -4.632 -3.642 -2.065 1.00 0.00 H new ATOM 0 HA PHE A 20 -5.321 -2.540 0.580 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -4.664 -0.927 -1.917 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -5.341 -0.266 -0.442 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -2.329 -1.677 -1.998 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -3.973 0.002 1.555 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -0.065 -1.371 -1.097 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -1.709 0.310 2.460 1.00 0.00 H new ATOM 0 HZ PHE A 20 0.251 -0.373 1.133 1.00 0.00 H new ATOM 265 N SER A 21 -7.691 -2.207 -0.150 1.00 0.00 N ATOM 266 CA SER A 21 -9.101 -2.245 -0.522 1.00 0.00 C ATOM 267 C SER A 21 -9.443 -1.099 -1.470 1.00 0.00 C ATOM 268 O SER A 21 -10.128 -1.294 -2.474 1.00 0.00 O ATOM 269 CB SER A 21 -9.982 -2.169 0.726 1.00 0.00 C ATOM 270 OG SER A 21 -9.733 -0.979 1.455 1.00 0.00 O ATOM 0 H SER A 21 -7.518 -1.953 0.823 1.00 0.00 H new ATOM 0 HA SER A 21 -9.291 -3.188 -1.035 1.00 0.00 H new ATOM 0 HB2 SER A 21 -11.032 -2.209 0.437 1.00 0.00 H new ATOM 0 HB3 SER A 21 -9.793 -3.034 1.361 1.00 0.00 H new ATOM 0 HG SER A 21 -10.310 -0.954 2.247 1.00 0.00 H new ATOM 276 N ASP A 22 -8.961 0.095 -1.143 1.00 0.00 N ATOM 277 CA ASP A 22 -9.214 1.272 -1.965 1.00 0.00 C ATOM 278 C ASP A 22 -7.920 1.790 -2.585 1.00 0.00 C ATOM 279 O ASP A 22 -6.840 1.260 -2.327 1.00 0.00 O ATOM 280 CB ASP A 22 -9.870 2.373 -1.130 1.00 0.00 C ATOM 281 CG ASP A 22 -10.678 3.337 -1.975 1.00 0.00 C ATOM 282 OD1 ASP A 22 -11.775 2.952 -2.431 1.00 0.00 O ATOM 283 OD2 ASP A 22 -10.214 4.478 -2.179 1.00 0.00 O ATOM 0 H ASP A 22 -8.393 0.273 -0.315 1.00 0.00 H new ATOM 0 HA ASP A 22 -9.892 0.984 -2.769 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -10.519 1.919 -0.381 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -9.099 2.925 -0.592 1.00 0.00 H new ATOM 288 N ASN A 23 -8.037 2.829 -3.406 1.00 0.00 N ATOM 289 CA ASN A 23 -6.877 3.418 -4.064 1.00 0.00 C ATOM 290 C ASN A 23 -6.190 4.431 -3.153 1.00 0.00 C ATOM 291 O ASN A 23 -4.986 4.348 -2.913 1.00 0.00 O ATOM 292 CB ASN A 23 -7.295 4.094 -5.372 1.00 0.00 C ATOM 293 CG ASN A 23 -6.318 5.170 -5.805 1.00 0.00 C ATOM 294 OD1 ASN A 23 -6.215 6.221 -5.173 1.00 0.00 O ATOM 295 ND2 ASN A 23 -5.594 4.911 -6.888 1.00 0.00 N ATOM 0 H ASN A 23 -8.924 3.280 -3.631 1.00 0.00 H new ATOM 0 HA ASN A 23 -6.171 2.617 -4.285 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -7.374 3.342 -6.157 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -8.285 4.534 -5.250 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -4.920 5.597 -7.227 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -5.712 4.026 -7.381 1.00 0.00 H new ATOM 302 N ASN A 24 -6.964 5.385 -2.648 1.00 0.00 N ATOM 303 CA ASN A 24 -6.431 6.414 -1.763 1.00 0.00 C ATOM 304 C ASN A 24 -5.363 5.837 -0.839 1.00 0.00 C ATOM 305 O ASN A 24 -4.255 6.366 -0.748 1.00 0.00 O ATOM 306 CB ASN A 24 -7.556 7.037 -0.933 1.00 0.00 C ATOM 307 CG ASN A 24 -8.053 6.107 0.157 1.00 0.00 C ATOM 308 OD1 ASN A 24 -8.838 5.194 -0.101 1.00 0.00 O ATOM 309 ND2 ASN A 24 -7.596 6.335 1.383 1.00 0.00 N ATOM 0 H ASN A 24 -7.963 5.467 -2.836 1.00 0.00 H new ATOM 0 HA ASN A 24 -5.974 7.187 -2.381 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -7.201 7.964 -0.482 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -8.386 7.299 -1.589 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -7.895 5.742 2.157 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -6.946 7.103 1.550 1.00 0.00 H new ATOM 316 N ARG A 25 -5.704 4.748 -0.157 1.00 0.00 N ATOM 317 CA ARG A 25 -4.774 4.099 0.760 1.00 0.00 C ATOM 318 C ARG A 25 -3.465 3.755 0.055 1.00 0.00 C ATOM 319 O ARG A 25 -2.380 3.983 0.591 1.00 0.00 O ATOM 320 CB ARG A 25 -5.401 2.830 1.341 1.00 0.00 C ATOM 321 CG ARG A 25 -6.628 3.095 2.198 1.00 0.00 C ATOM 322 CD ARG A 25 -7.201 1.805 2.764 1.00 0.00 C ATOM 323 NE ARG A 25 -8.581 1.969 3.213 1.00 0.00 N ATOM 324 CZ ARG A 25 -9.165 1.172 4.101 1.00 0.00 C ATOM 325 NH1 ARG A 25 -8.492 0.161 4.632 1.00 0.00 N ATOM 326 NH2 ARG A 25 -10.424 1.387 4.459 1.00 0.00 N ATOM 0 H ARG A 25 -6.617 4.297 -0.222 1.00 0.00 H new ATOM 0 HA ARG A 25 -4.558 4.794 1.571 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -5.676 2.164 0.523 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -4.655 2.308 1.941 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -6.364 3.767 3.015 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -7.387 3.601 1.602 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -7.158 1.025 2.004 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -6.585 1.471 3.599 1.00 0.00 H new ATOM 0 HE ARG A 25 -9.126 2.738 2.823 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -7.524 -0.006 4.359 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -8.943 -0.450 5.314 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -10.944 2.165 4.052 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -10.872 0.775 5.141 1.00 0.00 H new ATOM 340 N LEU A 26 -3.575 3.206 -1.150 1.00 0.00 N ATOM 341 CA LEU A 26 -2.400 2.830 -1.929 1.00 0.00 C ATOM 342 C LEU A 26 -1.546 4.053 -2.250 1.00 0.00 C ATOM 343 O LEU A 26 -0.362 4.100 -1.916 1.00 0.00 O ATOM 344 CB LEU A 26 -2.824 2.136 -3.225 1.00 0.00 C ATOM 345 CG LEU A 26 -1.692 1.716 -4.163 1.00 0.00 C ATOM 346 CD1 LEU A 26 -0.990 0.477 -3.630 1.00 0.00 C ATOM 347 CD2 LEU A 26 -2.226 1.467 -5.566 1.00 0.00 C ATOM 0 H LEU A 26 -4.465 3.011 -1.609 1.00 0.00 H new ATOM 0 HA LEU A 26 -1.804 2.140 -1.332 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -3.402 1.249 -2.966 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -3.491 2.804 -3.770 1.00 0.00 H new ATOM 0 HG LEU A 26 -0.966 2.528 -4.211 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -0.187 0.193 -4.310 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -0.573 0.690 -2.646 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -1.706 -0.341 -3.551 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -1.406 1.169 -6.220 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -2.973 0.674 -5.536 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -2.682 2.380 -5.949 1.00 0.00 H new ATOM 359 N VAL A 27 -2.155 5.041 -2.898 1.00 0.00 N ATOM 360 CA VAL A 27 -1.451 6.265 -3.261 1.00 0.00 C ATOM 361 C VAL A 27 -0.746 6.872 -2.053 1.00 0.00 C ATOM 362 O VAL A 27 0.411 7.282 -2.140 1.00 0.00 O ATOM 363 CB VAL A 27 -2.413 7.309 -3.859 1.00 0.00 C ATOM 364 CG1 VAL A 27 -1.667 8.589 -4.200 1.00 0.00 C ATOM 365 CG2 VAL A 27 -3.113 6.747 -5.087 1.00 0.00 C ATOM 0 H VAL A 27 -3.134 5.018 -3.182 1.00 0.00 H new ATOM 0 HA VAL A 27 -0.709 5.993 -4.012 1.00 0.00 H new ATOM 0 HB VAL A 27 -3.172 7.547 -3.114 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -2.363 9.315 -4.621 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -1.217 9.000 -3.296 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -0.885 8.372 -4.928 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -3.789 7.498 -5.496 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -2.370 6.479 -5.838 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -3.682 5.861 -4.807 1.00 0.00 H new ATOM 375 N GLN A 28 -1.452 6.925 -0.928 1.00 0.00 N ATOM 376 CA GLN A 28 -0.893 7.483 0.298 1.00 0.00 C ATOM 377 C GLN A 28 0.193 6.573 0.864 1.00 0.00 C ATOM 378 O GLN A 28 1.017 7.002 1.672 1.00 0.00 O ATOM 379 CB GLN A 28 -1.995 7.690 1.338 1.00 0.00 C ATOM 380 CG GLN A 28 -2.769 8.986 1.155 1.00 0.00 C ATOM 381 CD GLN A 28 -4.030 9.036 1.994 1.00 0.00 C ATOM 382 OE1 GLN A 28 -5.142 9.050 1.464 1.00 0.00 O ATOM 383 NE2 GLN A 28 -3.865 9.063 3.311 1.00 0.00 N ATOM 0 H GLN A 28 -2.411 6.589 -0.840 1.00 0.00 H new ATOM 0 HA GLN A 28 -0.445 8.447 0.058 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -2.690 6.852 1.290 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -1.550 7.679 2.333 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -2.128 9.828 1.418 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -3.032 9.102 0.104 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -2.925 9.050 3.708 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -4.678 9.097 3.926 1.00 0.00 H new ATOM 392 N HIS A 29 0.187 5.315 0.435 1.00 0.00 N ATOM 393 CA HIS A 29 1.172 4.345 0.899 1.00 0.00 C ATOM 394 C HIS A 29 2.382 4.312 -0.030 1.00 0.00 C ATOM 395 O HIS A 29 3.497 4.014 0.399 1.00 0.00 O ATOM 396 CB HIS A 29 0.545 2.953 0.988 1.00 0.00 C ATOM 397 CG HIS A 29 1.551 1.845 1.050 1.00 0.00 C ATOM 398 ND1 HIS A 29 1.736 1.058 2.166 1.00 0.00 N ATOM 399 CD2 HIS A 29 2.429 1.394 0.123 1.00 0.00 C ATOM 400 CE1 HIS A 29 2.685 0.171 1.925 1.00 0.00 C ATOM 401 NE2 HIS A 29 3.122 0.354 0.692 1.00 0.00 N ATOM 0 H HIS A 29 -0.489 4.944 -0.233 1.00 0.00 H new ATOM 0 HA HIS A 29 1.506 4.649 1.891 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -0.090 2.906 1.873 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -0.101 2.798 0.123 1.00 0.00 H new ATOM 0 HD2 HIS A 29 2.560 1.780 -0.877 1.00 0.00 H new ATOM 0 HE1 HIS A 29 3.042 -0.576 2.618 1.00 0.00 H new ATOM 0 HE2 HIS A 29 3.855 -0.189 0.236 1.00 0.00 H new ATOM 409 N GLN A 30 2.154 4.619 -1.302 1.00 0.00 N ATOM 410 CA GLN A 30 3.226 4.622 -2.291 1.00 0.00 C ATOM 411 C GLN A 30 4.314 5.620 -1.909 1.00 0.00 C ATOM 412 O GLN A 30 5.503 5.300 -1.939 1.00 0.00 O ATOM 413 CB GLN A 30 2.670 4.961 -3.675 1.00 0.00 C ATOM 414 CG GLN A 30 1.810 3.858 -4.272 1.00 0.00 C ATOM 415 CD GLN A 30 1.523 4.074 -5.744 1.00 0.00 C ATOM 416 OE1 GLN A 30 1.557 5.202 -6.236 1.00 0.00 O ATOM 417 NE2 GLN A 30 1.237 2.991 -6.457 1.00 0.00 N ATOM 0 H GLN A 30 1.237 4.869 -1.673 1.00 0.00 H new ATOM 0 HA GLN A 30 3.665 3.625 -2.318 1.00 0.00 H new ATOM 0 HB2 GLN A 30 2.079 5.874 -3.606 1.00 0.00 H new ATOM 0 HB3 GLN A 30 3.500 5.169 -4.350 1.00 0.00 H new ATOM 0 HG2 GLN A 30 2.312 2.900 -4.141 1.00 0.00 H new ATOM 0 HG3 GLN A 30 0.868 3.802 -3.727 1.00 0.00 H new ATOM 0 HE21 GLN A 30 1.220 2.075 -6.009 1.00 0.00 H new ATOM 0 HE22 GLN A 30 1.034 3.075 -7.453 1.00 0.00 H new ATOM 426 N LYS A 31 3.901 6.831 -1.551 1.00 0.00 N ATOM 427 CA LYS A 31 4.840 7.876 -1.163 1.00 0.00 C ATOM 428 C LYS A 31 5.652 7.453 0.057 1.00 0.00 C ATOM 429 O LYS A 31 6.835 7.772 0.169 1.00 0.00 O ATOM 430 CB LYS A 31 4.092 9.177 -0.864 1.00 0.00 C ATOM 431 CG LYS A 31 3.268 9.126 0.410 1.00 0.00 C ATOM 432 CD LYS A 31 2.756 10.503 0.800 1.00 0.00 C ATOM 433 CE LYS A 31 1.474 10.851 0.059 1.00 0.00 C ATOM 434 NZ LYS A 31 1.750 11.425 -1.288 1.00 0.00 N ATOM 0 H LYS A 31 2.921 7.113 -1.522 1.00 0.00 H new ATOM 0 HA LYS A 31 5.525 8.040 -1.995 1.00 0.00 H new ATOM 0 HB2 LYS A 31 4.813 9.991 -0.788 1.00 0.00 H new ATOM 0 HB3 LYS A 31 3.435 9.410 -1.702 1.00 0.00 H new ATOM 0 HG2 LYS A 31 2.425 8.449 0.272 1.00 0.00 H new ATOM 0 HG3 LYS A 31 3.874 8.719 1.220 1.00 0.00 H new ATOM 0 HD2 LYS A 31 2.576 10.535 1.875 1.00 0.00 H new ATOM 0 HD3 LYS A 31 3.518 11.251 0.582 1.00 0.00 H new ATOM 0 HE2 LYS A 31 0.861 9.956 -0.046 1.00 0.00 H new ATOM 0 HE3 LYS A 31 0.897 11.565 0.647 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 1.037 12.149 -1.510 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 2.696 11.857 -1.294 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 1.710 10.670 -2.002 1.00 0.00 H new ATOM 448 N MET A 32 5.008 6.731 0.969 1.00 0.00 N ATOM 449 CA MET A 32 5.672 6.262 2.180 1.00 0.00 C ATOM 450 C MET A 32 6.991 5.572 1.844 1.00 0.00 C ATOM 451 O MET A 32 7.854 5.407 2.707 1.00 0.00 O ATOM 452 CB MET A 32 4.762 5.301 2.947 1.00 0.00 C ATOM 453 CG MET A 32 3.413 5.901 3.309 1.00 0.00 C ATOM 454 SD MET A 32 3.501 6.993 4.741 1.00 0.00 S ATOM 455 CE MET A 32 3.776 5.808 6.055 1.00 0.00 C ATOM 0 H MET A 32 4.028 6.458 0.892 1.00 0.00 H new ATOM 0 HA MET A 32 5.884 7.128 2.807 1.00 0.00 H new ATOM 0 HB2 MET A 32 4.603 4.406 2.345 1.00 0.00 H new ATOM 0 HB3 MET A 32 5.267 4.986 3.860 1.00 0.00 H new ATOM 0 HG2 MET A 32 3.026 6.458 2.455 1.00 0.00 H new ATOM 0 HG3 MET A 32 2.705 5.098 3.512 1.00 0.00 H new ATOM 0 HE1 MET A 32 3.487 6.249 7.009 1.00 0.00 H new ATOM 0 HE2 MET A 32 3.177 4.916 5.872 1.00 0.00 H new ATOM 0 HE3 MET A 32 4.831 5.537 6.085 1.00 0.00 H new ATOM 465 N HIS A 33 7.140 5.171 0.586 1.00 0.00 N ATOM 466 CA HIS A 33 8.355 4.499 0.137 1.00 0.00 C ATOM 467 C HIS A 33 9.398 5.513 -0.323 1.00 0.00 C ATOM 468 O HIS A 33 10.317 5.179 -1.072 1.00 0.00 O ATOM 469 CB HIS A 33 8.035 3.528 -1.000 1.00 0.00 C ATOM 470 CG HIS A 33 7.341 2.281 -0.545 1.00 0.00 C ATOM 471 ND1 HIS A 33 7.845 1.456 0.438 1.00 0.00 N ATOM 472 CD2 HIS A 33 6.175 1.721 -0.944 1.00 0.00 C ATOM 473 CE1 HIS A 33 7.020 0.441 0.623 1.00 0.00 C ATOM 474 NE2 HIS A 33 5.998 0.578 -0.203 1.00 0.00 N ATOM 0 H HIS A 33 6.436 5.299 -0.140 1.00 0.00 H new ATOM 0 HA HIS A 33 8.764 3.940 0.979 1.00 0.00 H new ATOM 0 HB2 HIS A 33 7.409 4.035 -1.734 1.00 0.00 H new ATOM 0 HB3 HIS A 33 8.961 3.255 -1.505 1.00 0.00 H new ATOM 0 HD1 HIS A 33 8.718 1.606 0.943 1.00 0.00 H new ATOM 0 HD2 HIS A 33 5.508 2.102 -1.703 1.00 0.00 H new ATOM 0 HE1 HIS A 33 7.158 -0.364 1.330 1.00 0.00 H new