USER MOD reduce.3.24.130724 H: found=0, std=0, add=110, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 107 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 6 CYS SG : rot -129:sc= -9.13! USER MOD Set 1.2: A 8 CYS SG : rot 101:sc= -0.646! USER MOD Set 1.3: A 17 CYS SG : rot -173:sc= -2.85! USER MOD Set 1.4: A 18 HIS : no HD1:sc= -9.92! C(o=-23!,f=-17!) USER MOD Single : A 10 SER OG : rot -140:sc= -1.25 USER MOD Single : A 12 LYS NZ :NH3+ -131:sc= -0.0042 (180deg=-1.47!) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 GLN : amide:sc= -0.376 X(o=-0.38,f=-0.12) USER MOD ----------------------------------------------------------------- ATOM 48 N ASP A 4 0.699 -4.372 -2.241 1.00 0.00 N ATOM 49 CA ASP A 4 1.389 -3.531 -1.232 1.00 0.00 C ATOM 50 C ASP A 4 2.864 -3.447 -1.598 1.00 0.00 C ATOM 51 O ASP A 4 3.713 -3.986 -0.916 1.00 0.00 O ATOM 52 CB ASP A 4 1.183 -4.231 0.107 1.00 0.00 C ATOM 53 CG ASP A 4 -0.282 -4.100 0.524 1.00 0.00 C ATOM 54 OD1 ASP A 4 -1.135 -4.188 -0.343 1.00 0.00 O ATOM 55 OD2 ASP A 4 -0.527 -3.907 1.703 1.00 0.00 O ATOM 0 HA ASP A 4 1.002 -2.513 -1.188 1.00 0.00 H new ATOM 0 HB2 ASP A 4 1.458 -5.283 0.027 1.00 0.00 H new ATOM 0 HB3 ASP A 4 1.830 -3.789 0.865 1.00 0.00 H new ATOM 60 N PRO A 5 3.106 -2.779 -2.689 1.00 0.00 N ATOM 61 CA PRO A 5 4.488 -2.611 -3.207 1.00 0.00 C ATOM 62 C PRO A 5 5.351 -1.873 -2.179 1.00 0.00 C ATOM 63 O PRO A 5 5.648 -2.413 -1.133 1.00 0.00 O ATOM 64 CB PRO A 5 4.275 -1.799 -4.490 1.00 0.00 C ATOM 65 CG PRO A 5 2.978 -1.098 -4.256 1.00 0.00 C ATOM 66 CD PRO A 5 2.126 -2.104 -3.547 1.00 0.00 C ATOM 0 HA PRO A 5 5.015 -3.546 -3.398 1.00 0.00 H new ATOM 0 HB2 PRO A 5 5.088 -1.092 -4.656 1.00 0.00 H new ATOM 0 HB3 PRO A 5 4.229 -2.443 -5.368 1.00 0.00 H new ATOM 0 HG2 PRO A 5 3.116 -0.200 -3.653 1.00 0.00 H new ATOM 0 HG3 PRO A 5 2.522 -0.784 -5.195 1.00 0.00 H new ATOM 0 HD2 PRO A 5 1.333 -1.632 -2.968 1.00 0.00 H new ATOM 0 HD3 PRO A 5 1.646 -2.794 -4.241 1.00 0.00 H new ATOM 74 N CYS A 6 5.751 -0.651 -2.460 1.00 0.00 N ATOM 75 CA CYS A 6 6.595 0.113 -1.498 1.00 0.00 C ATOM 76 C CYS A 6 7.543 -0.864 -0.765 1.00 0.00 C ATOM 77 O CYS A 6 7.921 -1.860 -1.349 1.00 0.00 O ATOM 78 CB CYS A 6 5.570 0.810 -0.598 1.00 0.00 C ATOM 79 SG CYS A 6 4.718 -0.386 0.448 1.00 0.00 S ATOM 0 H CYS A 6 5.524 -0.153 -3.321 1.00 0.00 H new ATOM 0 HA CYS A 6 7.261 0.851 -1.944 1.00 0.00 H new ATOM 0 HB2 CYS A 6 6.071 1.552 0.024 1.00 0.00 H new ATOM 0 HB3 CYS A 6 4.845 1.345 -1.211 1.00 0.00 H new ATOM 0 HG CYS A 6 3.434 -0.212 0.349 1.00 0.00 H new ATOM 84 N PRO A 7 7.916 -0.595 0.465 1.00 0.00 N ATOM 85 CA PRO A 7 8.813 -1.508 1.172 1.00 0.00 C ATOM 86 C PRO A 7 7.966 -2.460 1.997 1.00 0.00 C ATOM 87 O PRO A 7 8.411 -3.022 2.978 1.00 0.00 O ATOM 88 CB PRO A 7 9.608 -0.585 2.073 1.00 0.00 C ATOM 89 CG PRO A 7 8.730 0.603 2.291 1.00 0.00 C ATOM 90 CD PRO A 7 7.572 0.524 1.325 1.00 0.00 C ATOM 0 HA PRO A 7 9.453 -2.108 0.525 1.00 0.00 H new ATOM 0 HB2 PRO A 7 9.853 -1.072 3.017 1.00 0.00 H new ATOM 0 HB3 PRO A 7 10.551 -0.297 1.608 1.00 0.00 H new ATOM 0 HG2 PRO A 7 8.366 0.622 3.318 1.00 0.00 H new ATOM 0 HG3 PRO A 7 9.292 1.524 2.135 1.00 0.00 H new ATOM 0 HD2 PRO A 7 6.629 0.355 1.844 1.00 0.00 H new ATOM 0 HD3 PRO A 7 7.462 1.447 0.756 1.00 0.00 H new ATOM 98 N CYS A 8 6.731 -2.627 1.614 1.00 0.00 N ATOM 99 CA CYS A 8 5.849 -3.522 2.392 1.00 0.00 C ATOM 100 C CYS A 8 5.793 -4.906 1.742 1.00 0.00 C ATOM 101 O CYS A 8 5.959 -5.919 2.392 1.00 0.00 O ATOM 102 CB CYS A 8 4.468 -2.868 2.383 1.00 0.00 C ATOM 103 SG CYS A 8 4.493 -1.384 3.419 1.00 0.00 S ATOM 0 H CYS A 8 6.302 -2.184 0.802 1.00 0.00 H new ATOM 0 HA CYS A 8 6.214 -3.659 3.410 1.00 0.00 H new ATOM 0 HB2 CYS A 8 4.184 -2.607 1.363 1.00 0.00 H new ATOM 0 HB3 CYS A 8 3.720 -3.569 2.752 1.00 0.00 H new ATOM 0 HG CYS A 8 4.598 -0.330 2.665 1.00 0.00 H new ATOM 108 N GLY A 9 5.557 -4.956 0.455 1.00 0.00 N ATOM 109 CA GLY A 9 5.488 -6.273 -0.241 1.00 0.00 C ATOM 110 C GLY A 9 4.453 -7.161 0.449 1.00 0.00 C ATOM 111 O GLY A 9 4.792 -8.037 1.218 1.00 0.00 O ATOM 0 H GLY A 9 5.410 -4.142 -0.141 1.00 0.00 H new ATOM 0 HA2 GLY A 9 5.220 -6.129 -1.288 1.00 0.00 H new ATOM 0 HA3 GLY A 9 6.465 -6.756 -0.226 1.00 0.00 H new ATOM 115 N SER A 10 3.190 -6.936 0.198 1.00 0.00 N ATOM 116 CA SER A 10 2.157 -7.760 0.859 1.00 0.00 C ATOM 117 C SER A 10 0.755 -7.413 0.331 1.00 0.00 C ATOM 118 O SER A 10 0.508 -7.409 -0.859 1.00 0.00 O ATOM 119 CB SER A 10 2.293 -7.376 2.321 1.00 0.00 C ATOM 120 OG SER A 10 1.774 -6.066 2.515 1.00 0.00 O ATOM 0 H SER A 10 2.838 -6.218 -0.435 1.00 0.00 H new ATOM 0 HA SER A 10 2.284 -8.828 0.681 1.00 0.00 H new ATOM 0 HB2 SER A 10 1.756 -8.088 2.947 1.00 0.00 H new ATOM 0 HB3 SER A 10 3.340 -7.413 2.622 1.00 0.00 H new ATOM 0 HG SER A 10 2.348 -5.576 3.140 1.00 0.00 H new ATOM 126 N GLY A 11 -0.160 -7.113 1.217 1.00 0.00 N ATOM 127 CA GLY A 11 -1.545 -6.757 0.795 1.00 0.00 C ATOM 128 C GLY A 11 -2.184 -5.869 1.870 1.00 0.00 C ATOM 129 O GLY A 11 -1.894 -6.006 3.041 1.00 0.00 O ATOM 0 H GLY A 11 -0.003 -7.100 2.225 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -1.524 -6.234 -0.161 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -2.138 -7.660 0.652 1.00 0.00 H new ATOM 133 N LYS A 12 -3.044 -4.958 1.481 1.00 0.00 N ATOM 134 CA LYS A 12 -3.703 -4.052 2.479 1.00 0.00 C ATOM 135 C LYS A 12 -2.676 -3.144 3.153 1.00 0.00 C ATOM 136 O LYS A 12 -2.761 -1.933 3.086 1.00 0.00 O ATOM 137 CB LYS A 12 -4.364 -4.979 3.505 1.00 0.00 C ATOM 138 CG LYS A 12 -5.860 -5.090 3.206 1.00 0.00 C ATOM 139 CD LYS A 12 -6.580 -3.844 3.726 1.00 0.00 C ATOM 140 CE LYS A 12 -6.389 -3.735 5.241 1.00 0.00 C ATOM 141 NZ LYS A 12 -7.468 -2.817 5.701 1.00 0.00 N ATOM 0 H LYS A 12 -3.320 -4.801 0.512 1.00 0.00 H new ATOM 0 HA LYS A 12 -4.431 -3.395 2.003 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -3.902 -5.965 3.470 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -4.212 -4.591 4.512 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -6.020 -5.194 2.133 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -6.270 -5.983 3.677 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -6.188 -2.953 3.235 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -7.642 -3.899 3.486 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -6.470 -4.711 5.720 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -5.403 -3.340 5.487 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -7.061 -2.083 6.315 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -7.917 -2.369 4.877 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -8.180 -3.357 6.232 1.00 0.00 H new ATOM 155 N LYS A 13 -1.721 -3.739 3.800 1.00 0.00 N ATOM 156 CA LYS A 13 -0.651 -2.970 4.506 1.00 0.00 C ATOM 157 C LYS A 13 -0.404 -1.621 3.850 1.00 0.00 C ATOM 158 O LYS A 13 -0.673 -0.580 4.415 1.00 0.00 O ATOM 159 CB LYS A 13 0.591 -3.857 4.398 1.00 0.00 C ATOM 160 CG LYS A 13 1.849 -3.029 4.663 1.00 0.00 C ATOM 161 CD LYS A 13 1.856 -2.557 6.118 1.00 0.00 C ATOM 162 CE LYS A 13 2.160 -3.741 7.039 1.00 0.00 C ATOM 163 NZ LYS A 13 3.123 -3.207 8.040 1.00 0.00 N ATOM 0 H LYS A 13 -1.630 -4.752 3.874 1.00 0.00 H new ATOM 0 HA LYS A 13 -0.925 -2.751 5.538 1.00 0.00 H new ATOM 0 HB2 LYS A 13 0.527 -4.676 5.115 1.00 0.00 H new ATOM 0 HB3 LYS A 13 0.643 -4.305 3.406 1.00 0.00 H new ATOM 0 HG2 LYS A 13 2.738 -3.625 4.459 1.00 0.00 H new ATOM 0 HG3 LYS A 13 1.880 -2.171 3.992 1.00 0.00 H new ATOM 0 HD2 LYS A 13 2.604 -1.776 6.254 1.00 0.00 H new ATOM 0 HD3 LYS A 13 0.890 -2.122 6.375 1.00 0.00 H new ATOM 0 HE2 LYS A 13 1.254 -4.111 7.520 1.00 0.00 H new ATOM 0 HE3 LYS A 13 2.589 -4.575 6.483 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 3.381 -3.960 8.709 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 3.977 -2.868 7.553 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 2.684 -2.419 8.558 1.00 0.00 H new ATOM 177 N TYR A 14 0.113 -1.649 2.672 1.00 0.00 N ATOM 178 CA TYR A 14 0.404 -0.390 1.941 1.00 0.00 C ATOM 179 C TYR A 14 -0.673 0.661 2.209 1.00 0.00 C ATOM 180 O TYR A 14 -0.378 1.771 2.595 1.00 0.00 O ATOM 181 CB TYR A 14 0.395 -0.805 0.483 1.00 0.00 C ATOM 182 CG TYR A 14 0.923 0.328 -0.367 1.00 0.00 C ATOM 183 CD1 TYR A 14 0.230 1.545 -0.431 1.00 0.00 C ATOM 184 CD2 TYR A 14 2.112 0.165 -1.087 1.00 0.00 C ATOM 185 CE1 TYR A 14 0.729 2.592 -1.212 1.00 0.00 C ATOM 186 CE2 TYR A 14 2.606 1.213 -1.869 1.00 0.00 C ATOM 187 CZ TYR A 14 1.916 2.426 -1.932 1.00 0.00 C ATOM 188 OH TYR A 14 2.407 3.459 -2.702 1.00 0.00 O ATOM 0 H TYR A 14 0.354 -2.503 2.168 1.00 0.00 H new ATOM 0 HA TYR A 14 1.348 0.062 2.247 1.00 0.00 H new ATOM 0 HB2 TYR A 14 1.009 -1.695 0.343 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -0.618 -1.064 0.174 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -0.688 1.674 0.122 1.00 0.00 H new ATOM 0 HD2 TYR A 14 2.648 -0.771 -1.038 1.00 0.00 H new ATOM 0 HE1 TYR A 14 0.197 3.530 -1.259 1.00 0.00 H new ATOM 0 HE2 TYR A 14 3.523 1.085 -2.425 1.00 0.00 H new ATOM 0 HH TYR A 14 3.240 3.177 -3.135 1.00 0.00 H new ATOM 198 N LYS A 15 -1.920 0.334 2.018 1.00 0.00 N ATOM 199 CA LYS A 15 -2.967 1.351 2.280 1.00 0.00 C ATOM 200 C LYS A 15 -2.729 1.960 3.666 1.00 0.00 C ATOM 201 O LYS A 15 -2.814 3.156 3.856 1.00 0.00 O ATOM 202 CB LYS A 15 -4.312 0.610 2.172 1.00 0.00 C ATOM 203 CG LYS A 15 -4.831 0.182 3.545 1.00 0.00 C ATOM 204 CD LYS A 15 -6.353 0.051 3.488 1.00 0.00 C ATOM 205 CE LYS A 15 -6.986 1.366 3.951 1.00 0.00 C ATOM 206 NZ LYS A 15 -8.429 1.242 3.610 1.00 0.00 N ATOM 0 H LYS A 15 -2.253 -0.576 1.698 1.00 0.00 H new ATOM 0 HA LYS A 15 -2.954 2.180 1.572 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -5.046 1.256 1.690 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -4.194 -0.268 1.537 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -4.383 -0.768 3.837 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -4.545 0.914 4.300 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -6.673 -0.183 2.473 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -6.684 -0.770 4.124 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -6.845 1.516 5.021 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -6.534 2.220 3.447 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -8.929 2.107 3.898 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -8.533 1.107 2.584 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -8.835 0.425 4.109 1.00 0.00 H new ATOM 220 N GLN A 16 -2.415 1.135 4.630 1.00 0.00 N ATOM 221 CA GLN A 16 -2.154 1.654 6.006 1.00 0.00 C ATOM 222 C GLN A 16 -0.753 2.268 6.072 1.00 0.00 C ATOM 223 O GLN A 16 -0.432 3.008 6.981 1.00 0.00 O ATOM 224 CB GLN A 16 -2.227 0.433 6.932 1.00 0.00 C ATOM 225 CG GLN A 16 -3.358 -0.502 6.500 1.00 0.00 C ATOM 226 CD GLN A 16 -4.235 -0.827 7.710 1.00 0.00 C ATOM 227 OE1 GLN A 16 -4.568 -1.970 7.944 1.00 0.00 O ATOM 228 NE2 GLN A 16 -4.621 0.140 8.499 1.00 0.00 N ATOM 0 H GLN A 16 -2.328 0.124 4.525 1.00 0.00 H new ATOM 0 HA GLN A 16 -2.872 2.423 6.291 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -1.278 -0.102 6.913 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -2.389 0.758 7.960 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -3.956 -0.032 5.719 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -2.946 -1.419 6.078 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -4.341 1.101 8.303 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -5.202 -0.066 9.312 1.00 0.00 H new ATOM 237 N CYS A 17 0.089 1.955 5.124 1.00 0.00 N ATOM 238 CA CYS A 17 1.474 2.510 5.142 1.00 0.00 C ATOM 239 C CYS A 17 1.621 3.629 4.107 1.00 0.00 C ATOM 240 O CYS A 17 1.862 4.771 4.445 1.00 0.00 O ATOM 241 CB CYS A 17 2.376 1.322 4.789 1.00 0.00 C ATOM 242 SG CYS A 17 4.077 1.894 4.547 1.00 0.00 S ATOM 0 H CYS A 17 -0.122 1.340 4.338 1.00 0.00 H new ATOM 0 HA CYS A 17 1.730 2.947 6.107 1.00 0.00 H new ATOM 0 HB2 CYS A 17 2.342 0.579 5.586 1.00 0.00 H new ATOM 0 HB3 CYS A 17 2.014 0.835 3.883 1.00 0.00 H new ATOM 0 HG CYS A 17 4.806 0.912 4.107 1.00 0.00 H new ATOM 247 N HIS A 18 1.483 3.311 2.850 1.00 0.00 N ATOM 248 CA HIS A 18 1.623 4.358 1.799 1.00 0.00 C ATOM 249 C HIS A 18 0.265 4.683 1.170 1.00 0.00 C ATOM 250 O HIS A 18 0.183 5.388 0.184 1.00 0.00 O ATOM 251 CB HIS A 18 2.566 3.750 0.767 1.00 0.00 C ATOM 252 CG HIS A 18 3.965 3.755 1.316 1.00 0.00 C ATOM 253 ND1 HIS A 18 5.059 3.393 0.550 1.00 0.00 N ATOM 254 CD2 HIS A 18 4.463 4.072 2.556 1.00 0.00 C ATOM 255 CE1 HIS A 18 6.152 3.498 1.329 1.00 0.00 C ATOM 256 NE2 HIS A 18 5.845 3.907 2.562 1.00 0.00 N ATOM 0 H HIS A 18 1.280 2.373 2.505 1.00 0.00 H new ATOM 0 HA HIS A 18 2.005 5.296 2.202 1.00 0.00 H new ATOM 0 HB2 HIS A 18 2.258 2.731 0.531 1.00 0.00 H new ATOM 0 HB3 HIS A 18 2.524 4.319 -0.162 1.00 0.00 H new ATOM 0 HD2 HIS A 18 3.872 4.400 3.399 1.00 0.00 H new ATOM 0 HE1 HIS A 18 7.156 3.278 0.997 1.00 0.00 H new ATOM 0 HE2 HIS A 18 6.485 4.065 3.340 1.00 0.00 H new ATOM 264 N GLY A 19 -0.800 4.183 1.732 1.00 0.00 N ATOM 265 CA GLY A 19 -2.145 4.474 1.160 1.00 0.00 C ATOM 266 C GLY A 19 -2.462 5.961 1.325 1.00 0.00 C ATOM 267 O GLY A 19 -3.365 6.487 0.706 1.00 0.00 O ATOM 0 H GLY A 19 -0.798 3.587 2.560 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -2.169 4.202 0.105 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -2.903 3.872 1.662 1.00 0.00 H new