USER MOD reduce.3.24.130724 H: found=0, std=0, add=110, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 98 hydrogens (43 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 NoAdj-H: A 6 DTR HN2 : A 6 DTR N : A 5 GLU C :(H bumps) USER MOD NoAdj-H: A 6 DTR H : A 6 DTR N : A 5 GLU C :(H bumps) USER MOD NoAdj-H: A 7 IAM HN2 : A 7 IAM N : A 6 DTR C :(H bumps) USER MOD NoAdj-H: A 7 IAM H : A 7 IAM N : A 6 DTR C :(H bumps) USER MOD NoAdj-H: A 10 HHK H2 : A 10 HHK N : A 9 PHE C :(H bumps) USER MOD Single : A 1 TYR N :NH3+ -103:sc= 1.48 (180deg=0.259) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 THR OG1 : rot -126:sc= -5.05! USER MOD Single : A 11 SER OG : rot 42:sc= 0.199 USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 6.092 -7.819 -2.440 1.00 0.00 N ATOM 2 CA TYR A 1 6.039 -7.473 -1.030 1.00 0.00 C ATOM 3 C TYR A 1 4.619 -7.081 -0.617 1.00 0.00 C ATOM 4 O TYR A 1 3.704 -7.092 -1.437 1.00 0.00 O ATOM 5 CB TYR A 1 6.960 -6.264 -0.860 1.00 0.00 C ATOM 6 CG TYR A 1 8.321 -6.418 -1.542 1.00 0.00 C ATOM 7 CD1 TYR A 1 9.350 -7.068 -0.891 1.00 0.00 C ATOM 8 CD2 TYR A 1 8.520 -5.905 -2.807 1.00 0.00 C ATOM 9 CE1 TYR A 1 10.631 -7.212 -1.534 1.00 0.00 C ATOM 10 CE2 TYR A 1 9.801 -6.048 -3.450 1.00 0.00 C ATOM 11 CZ TYR A 1 10.793 -6.695 -2.780 1.00 0.00 C ATOM 12 OH TYR A 1 12.002 -6.832 -3.387 1.00 0.00 O ATOM 0 H1 TYR A 1 6.132 -8.853 -2.542 1.00 0.00 H new ATOM 0 H2 TYR A 1 5.243 -7.456 -2.919 1.00 0.00 H new ATOM 0 H3 TYR A 1 6.939 -7.396 -2.870 1.00 0.00 H new ATOM 0 HA TYR A 1 6.342 -8.319 -0.413 1.00 0.00 H new ATOM 0 HB2 TYR A 1 6.462 -5.381 -1.261 1.00 0.00 H new ATOM 0 HB3 TYR A 1 7.116 -6.086 0.204 1.00 0.00 H new ATOM 0 HD1 TYR A 1 9.195 -7.468 0.100 1.00 0.00 H new ATOM 0 HD2 TYR A 1 7.715 -5.396 -3.316 1.00 0.00 H new ATOM 0 HE1 TYR A 1 11.444 -7.720 -1.037 1.00 0.00 H new ATOM 0 HE2 TYR A 1 9.970 -5.651 -4.440 1.00 0.00 H new ATOM 0 HH TYR A 1 11.972 -6.416 -4.274 1.00 0.00 H new ATOM 21 N CYS A 2 4.482 -6.742 0.658 1.00 0.00 N ATOM 22 CA CYS A 2 3.190 -6.346 1.191 1.00 0.00 C ATOM 23 C CYS A 2 3.079 -4.822 1.102 1.00 0.00 C ATOM 24 O CYS A 2 2.675 -4.286 0.071 1.00 0.00 O ATOM 25 CB CYS A 2 2.991 -6.850 2.622 1.00 0.00 C ATOM 26 SG CYS A 2 2.236 -8.513 2.752 1.00 0.00 S ATOM 0 H CYS A 2 5.244 -6.734 1.336 1.00 0.00 H new ATOM 0 HA CYS A 2 2.395 -6.802 0.601 1.00 0.00 H new ATOM 0 HB2 CYS A 2 3.958 -6.865 3.125 1.00 0.00 H new ATOM 0 HB3 CYS A 2 2.364 -6.139 3.159 1.00 0.00 H new ATOM 30 N LYS A 3 3.444 -4.169 2.197 1.00 0.00 N ATOM 31 CA LYS A 3 3.392 -2.718 2.253 1.00 0.00 C ATOM 32 C LYS A 3 1.938 -2.260 2.111 1.00 0.00 C ATOM 33 O LYS A 3 1.142 -2.910 1.435 1.00 0.00 O ATOM 34 CB LYS A 3 4.335 -2.106 1.218 1.00 0.00 C ATOM 35 CG LYS A 3 5.789 -2.175 1.691 1.00 0.00 C ATOM 36 CD LYS A 3 6.726 -1.505 0.685 1.00 0.00 C ATOM 37 CE LYS A 3 8.170 -1.972 0.886 1.00 0.00 C ATOM 38 NZ LYS A 3 9.118 -0.894 0.526 1.00 0.00 N ATOM 0 H LYS A 3 3.776 -4.618 3.051 1.00 0.00 H new ATOM 0 HA LYS A 3 3.747 -2.361 3.220 1.00 0.00 H new ATOM 0 HB2 LYS A 3 4.232 -2.634 0.270 1.00 0.00 H new ATOM 0 HB3 LYS A 3 4.057 -1.068 1.037 1.00 0.00 H new ATOM 0 HG2 LYS A 3 5.883 -1.687 2.661 1.00 0.00 H new ATOM 0 HG3 LYS A 3 6.081 -3.216 1.828 1.00 0.00 H new ATOM 0 HD2 LYS A 3 6.403 -1.738 -0.330 1.00 0.00 H new ATOM 0 HD3 LYS A 3 6.671 -0.422 0.797 1.00 0.00 H new ATOM 0 HE2 LYS A 3 8.322 -2.266 1.924 1.00 0.00 H new ATOM 0 HE3 LYS A 3 8.362 -2.853 0.274 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 10.093 -1.227 0.668 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 8.983 -0.632 -0.471 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 8.945 -0.064 1.128 1.00 0.00 H new ATOM 47 N PHE A 4 1.638 -1.142 2.755 1.00 0.00 N ATOM 48 CA PHE A 4 0.296 -0.589 2.707 1.00 0.00 C ATOM 49 C PHE A 4 -0.004 0.001 1.328 1.00 0.00 C ATOM 50 O PHE A 4 -0.660 -0.636 0.505 1.00 0.00 O ATOM 51 CB PHE A 4 0.235 0.528 3.751 1.00 0.00 C ATOM 52 CG PHE A 4 0.169 0.027 5.196 1.00 0.00 C ATOM 53 CD1 PHE A 4 -0.620 -1.035 5.511 1.00 0.00 C ATOM 54 CD2 PHE A 4 0.898 0.644 6.163 1.00 0.00 C ATOM 55 CE1 PHE A 4 -0.682 -1.500 6.852 1.00 0.00 C ATOM 56 CE2 PHE A 4 0.836 0.179 7.502 1.00 0.00 C ATOM 57 CZ PHE A 4 0.048 -0.883 7.819 1.00 0.00 C ATOM 0 H PHE A 4 2.301 -0.604 3.313 1.00 0.00 H new ATOM 0 HA PHE A 4 -0.437 -1.371 2.905 1.00 0.00 H new ATOM 0 HB2 PHE A 4 1.112 1.165 3.638 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -0.638 1.149 3.553 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -1.199 -1.525 4.742 1.00 0.00 H new ATOM 0 HD2 PHE A 4 1.524 1.488 5.912 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -1.309 -2.343 7.103 1.00 0.00 H new ATOM 0 HE2 PHE A 4 1.415 0.669 8.270 1.00 0.00 H new ATOM 0 HZ PHE A 4 0.002 -1.236 8.839 1.00 0.00 H new ATOM 66 N GLU A 5 0.487 1.214 1.118 1.00 0.00 N ATOM 67 CA GLU A 5 0.278 1.897 -0.146 1.00 0.00 C ATOM 68 C GLU A 5 0.555 3.395 0.006 1.00 0.00 C ATOM 69 O GLU A 5 0.703 3.891 1.122 1.00 0.00 O ATOM 70 CB GLU A 5 -1.136 1.654 -0.676 1.00 0.00 C ATOM 71 CG GLU A 5 -1.116 0.717 -1.885 1.00 0.00 C ATOM 72 CD GLU A 5 -2.078 1.204 -2.971 1.00 0.00 C ATOM 73 OE1 GLU A 5 -2.305 2.415 -3.103 1.00 0.00 O ATOM 0 H GLU A 5 1.029 1.741 1.803 1.00 0.00 H new ATOM 0 HA GLU A 5 0.979 1.489 -0.874 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -1.754 1.224 0.112 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -1.592 2.604 -0.955 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -0.105 0.659 -2.289 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -1.393 -0.290 -1.574 1.00 0.00 H new HETATM 80 N DTR A 6 0.621 4.071 -1.130 1.00 0.00 N HETATM 81 CA DTR A 6 0.879 5.501 -1.137 1.00 0.00 C HETATM 82 CB DTR A 6 2.318 5.719 -0.666 1.00 0.00 C HETATM 83 CG DTR A 6 3.366 4.986 -1.505 1.00 0.00 C HETATM 84 CD1 DTR A 6 3.651 3.676 -1.510 1.00 0.00 C HETATM 85 NE1 DTR A 6 4.661 3.383 -2.404 1.00 0.00 N HETATM 86 CE2 DTR A 6 5.045 4.575 -3.004 1.00 0.00 C HETATM 87 CZ2 DTR A 6 6.027 4.806 -3.975 1.00 0.00 C HETATM 88 CH2 DTR A 6 6.190 6.132 -4.394 1.00 0.00 C HETATM 89 CZ3 DTR A 6 5.395 7.130 -3.845 1.00 0.00 C HETATM 90 CE3 DTR A 6 4.409 6.916 -2.873 1.00 0.00 C HETATM 91 CD2 DTR A 6 4.263 5.579 -2.468 1.00 0.00 C HETATM 92 C DTR A 6 -0.096 6.161 -0.161 1.00 0.00 C HETATM 93 O DTR A 6 0.319 6.863 0.759 1.00 0.00 O HETATM 0 HZ3 DTR A 6 5.549 8.151 -4.195 1.00 0.00 H new HETATM 0 HZ2 DTR A 6 6.632 3.997 -4.383 1.00 0.00 H new HETATM 0 HH2 DTR A 6 6.937 6.380 -5.148 1.00 0.00 H new HETATM 0 HE3 DTR A 6 3.803 7.724 -2.463 1.00 0.00 H new HETATM 0 HE1 DTR A 6 5.053 2.460 -2.590 1.00 0.00 H new HETATM 0 HD1 DTR A 6 3.149 2.936 -0.887 1.00 0.00 H new HETATM 0 HB3 DTR A 6 2.537 6.787 -0.682 1.00 0.00 H new HETATM 0 HB2 DTR A 6 2.404 5.392 0.370 1.00 0.00 H new HETATM 0 HA DTR A 6 0.748 5.929 -2.131 1.00 0.00 H new HETATM 104 N IAM A 7 -1.377 5.914 -0.396 1.00 0.00 N HETATM 105 CA IAM A 7 -2.415 6.477 0.450 1.00 0.00 C HETATM 106 CB IAM A 7 -3.293 7.357 -0.440 1.00 0.00 C HETATM 107 CG IAM A 7 -3.439 6.839 -1.873 1.00 0.00 C HETATM 108 CD1 IAM A 7 -4.340 5.859 -2.156 1.00 0.00 C HETATM 109 CE1 IAM A 7 -4.474 5.382 -3.485 1.00 0.00 C HETATM 110 CZ IAM A 7 -3.703 5.902 -4.477 1.00 0.00 C HETATM 111 CE2 IAM A 7 -2.803 6.882 -4.196 1.00 0.00 C HETATM 112 CD2 IAM A 7 -2.667 7.360 -2.865 1.00 0.00 C HETATM 113 CT IAM A 7 -3.852 5.383 -5.920 1.00 0.00 C HETATM 114 NH IAM A 7 -2.510 5.191 -6.510 1.00 0.00 N HETATM 115 CI IAM A 7 -1.688 4.027 -6.115 1.00 0.00 C HETATM 116 CK1 IAM A 7 -1.007 3.429 -7.360 1.00 0.00 C HETATM 117 CK2 IAM A 7 -2.558 2.953 -5.440 1.00 0.00 C HETATM 118 C IAM A 7 -3.279 5.372 1.064 1.00 0.00 C HETATM 119 O IAM A 7 -3.680 5.464 2.223 1.00 0.00 O HETATM 0 HK23 IAM A 7 -3.027 3.372 -4.550 1.00 0.00 H new HETATM 0 HK22 IAM A 7 -3.329 2.620 -6.134 1.00 0.00 H new HETATM 0 HK21 IAM A 7 -1.935 2.105 -5.157 1.00 0.00 H new HETATM 0 HK13 IAM A 7 -1.767 3.110 -8.073 1.00 0.00 H new HETATM 0 HK12 IAM A 7 -0.369 4.182 -7.823 1.00 0.00 H new HETATM 0 HK11 IAM A 7 -0.402 2.571 -7.067 1.00 0.00 H new HETATM 0 HT2 IAM A 7 -4.403 4.442 -5.926 1.00 0.00 H new HETATM 0 HT1 IAM A 7 -4.426 6.092 -6.516 1.00 0.00 H new HETATM 0 HI IAM A 7 -0.931 4.361 -5.405 1.00 0.00 H new HETATM 0 HH IAM A 7 -2.151 5.862 -7.190 1.00 0.00 H new HETATM 0 HE2 IAM A 7 -2.186 7.301 -4.991 1.00 0.00 H new HETATM 0 HE1 IAM A 7 -5.196 4.597 -3.711 1.00 0.00 H new HETATM 0 HD2 IAM A 7 -1.944 8.144 -2.639 1.00 0.00 H new HETATM 0 HD1 IAM A 7 -4.958 5.441 -1.362 1.00 0.00 H new HETATM 0 HB1 IAM A 7 -4.283 7.438 0.009 1.00 0.00 H new HETATM 0 HB IAM A 7 -2.872 8.362 -0.468 1.00 0.00 H new HETATM 0 HA IAM A 7 -1.963 7.045 1.263 1.00 0.00 H new ATOM 138 N THR A 8 -3.542 4.354 0.260 1.00 0.00 N ATOM 139 CA THR A 8 -4.352 3.233 0.708 1.00 0.00 C ATOM 140 C THR A 8 -3.553 2.350 1.670 1.00 0.00 C ATOM 141 O THR A 8 -2.444 2.703 2.066 1.00 0.00 O ATOM 142 CB THR A 8 -4.852 2.486 -0.529 1.00 0.00 C ATOM 143 OG1 THR A 8 -3.809 2.658 -1.484 1.00 0.00 O ATOM 144 CG2 THR A 8 -6.063 3.162 -1.172 1.00 0.00 C ATOM 0 H THR A 8 -3.208 4.281 -0.701 1.00 0.00 H new ATOM 0 HA THR A 8 -5.220 3.573 1.272 1.00 0.00 H new ATOM 0 HB THR A 8 -5.112 1.464 -0.255 1.00 0.00 H new ATOM 0 HG1 THR A 8 -4.181 3.031 -2.310 1.00 0.00 H new ATOM 0 HG21 THR A 8 -6.377 2.591 -2.046 1.00 0.00 H new ATOM 0 HG22 THR A 8 -6.881 3.204 -0.453 1.00 0.00 H new ATOM 0 HG23 THR A 8 -5.796 4.174 -1.477 1.00 0.00 H new ATOM 152 N PHE A 9 -4.149 1.220 2.018 1.00 0.00 N ATOM 153 CA PHE A 9 -3.509 0.284 2.927 1.00 0.00 C ATOM 154 C PHE A 9 -3.737 -1.161 2.477 1.00 0.00 C ATOM 155 O PHE A 9 -3.817 -2.067 3.304 1.00 0.00 O ATOM 156 CB PHE A 9 -4.148 0.485 4.301 1.00 0.00 C ATOM 157 CG PHE A 9 -3.167 0.947 5.382 1.00 0.00 C ATOM 158 CD1 PHE A 9 -2.414 2.061 5.187 1.00 0.00 C ATOM 159 CD2 PHE A 9 -3.050 0.240 6.538 1.00 0.00 C ATOM 160 CE1 PHE A 9 -1.505 2.489 6.190 1.00 0.00 C ATOM 161 CE2 PHE A 9 -2.139 0.667 7.542 1.00 0.00 C ATOM 162 CZ PHE A 9 -1.387 1.783 7.346 1.00 0.00 C ATOM 0 H PHE A 9 -5.069 0.931 1.687 1.00 0.00 H new ATOM 0 HA PHE A 9 -2.434 0.464 2.949 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -4.949 1.219 4.214 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -4.607 -0.452 4.618 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -2.507 2.621 4.268 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -3.649 -0.645 6.693 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -0.907 3.375 6.035 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -2.044 0.106 8.460 1.00 0.00 H new ATOM 0 HZ PHE A 9 -0.696 2.109 8.109 1.00 0.00 H new HETATM 171 N HHK A 10 -3.837 -1.330 1.166 1.00 0.00 N HETATM 172 CA HHK A 10 -4.056 -2.649 0.597 1.00 0.00 C HETATM 173 CB HHK A 10 -4.472 -2.536 -0.871 1.00 0.00 C HETATM 174 CG HHK A 10 -5.993 -2.447 -1.005 1.00 0.00 C HETATM 175 CD HHK A 10 -6.472 -0.999 -0.863 1.00 0.00 C HETATM 176 CE HHK A 10 -6.573 -0.321 -2.230 1.00 0.00 C HETATM 177 CZ HHK A 10 -5.238 0.364 -2.573 1.00 0.00 C HETATM 178 CT HHK A 10 -4.667 -0.240 -3.868 1.00 0.00 C HETATM 179 NH HHK A 10 -3.211 -0.449 -3.716 1.00 0.00 N HETATM 180 C HHK A 10 -2.810 -3.508 0.819 1.00 0.00 C HETATM 181 O HHK A 10 -2.097 -3.830 -0.132 1.00 0.00 O HETATM 0 HZ3 HHK A 10 -5.389 1.437 -2.695 1.00 0.00 H new HETATM 0 HZ2 HHK A 10 -4.529 0.233 -1.755 1.00 0.00 H new HETATM 0 HT2 HHK A 10 -4.864 0.425 -4.709 1.00 0.00 H new HETATM 0 HT1 HHK A 10 -5.160 -1.187 -4.088 1.00 0.00 H new HETATM 0 HH2 HHK A 10 -2.670 -0.845 -4.485 1.00 0.00 H new HETATM 0 HH1 HHK A 10 -2.748 -0.197 -2.843 1.00 0.00 H new HETATM 0 HG3 HHK A 10 -6.300 -2.842 -1.973 1.00 0.00 H new HETATM 0 HG2 HHK A 10 -6.466 -3.067 -0.243 1.00 0.00 H new HETATM 0 HE3 HHK A 10 -6.821 -1.058 -2.994 1.00 0.00 H new HETATM 0 HE2 HHK A 10 -7.378 0.414 -2.223 1.00 0.00 H new HETATM 0 HD3 HHK A 10 -7.444 -0.980 -0.370 1.00 0.00 H new HETATM 0 HD2 HHK A 10 -5.782 -0.444 -0.227 1.00 0.00 H new HETATM 0 HB3 HHK A 10 -4.012 -1.654 -1.316 1.00 0.00 H new HETATM 0 HB2 HHK A 10 -4.105 -3.400 -1.424 1.00 0.00 H new HETATM 0 HA HHK A 10 -4.883 -3.150 1.101 1.00 0.00 H new HETATM 0 H HHK A 10 -3.967 -0.498 0.590 1.00 0.00 H new ATOM 197 N SER A 11 -2.584 -3.854 2.077 1.00 0.00 N ATOM 198 CA SER A 11 -1.437 -4.671 2.435 1.00 0.00 C ATOM 199 C SER A 11 -1.565 -6.058 1.806 1.00 0.00 C ATOM 200 O SER A 11 -2.268 -6.921 2.332 1.00 0.00 O ATOM 201 CB SER A 11 -1.296 -4.786 3.954 1.00 0.00 C ATOM 202 OG SER A 11 -2.526 -5.138 4.579 1.00 0.00 O ATOM 0 H SER A 11 -3.176 -3.583 2.862 1.00 0.00 H new ATOM 0 HA SER A 11 -0.539 -4.188 2.050 1.00 0.00 H new ATOM 0 HB2 SER A 11 -0.541 -5.535 4.192 1.00 0.00 H new ATOM 0 HB3 SER A 11 -0.943 -3.837 4.358 1.00 0.00 H new ATOM 0 HG SER A 11 -2.975 -5.830 4.050 1.00 0.00 H new ATOM 207 N CYS A 12 -0.874 -6.234 0.689 1.00 0.00 N ATOM 208 CA CYS A 12 -0.902 -7.504 -0.016 1.00 0.00 C ATOM 209 C CYS A 12 -2.346 -8.006 -0.043 1.00 0.00 C ATOM 210 O CYS A 12 -2.588 -9.205 -0.182 1.00 0.00 O ATOM 211 CB CYS A 12 0.046 -8.524 0.618 1.00 0.00 C ATOM 212 SG CYS A 12 0.273 -8.341 2.425 1.00 0.00 S ATOM 0 H CYS A 12 -0.291 -5.518 0.255 1.00 0.00 H new ATOM 0 HA CYS A 12 -0.548 -7.364 -1.037 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -0.331 -9.526 0.413 1.00 0.00 H new ATOM 0 HB3 CYS A 12 1.019 -8.444 0.134 1.00 0.00 H new TER 216 CYS A 12