USER MOD reduce.3.24.130724 H: found=0, std=0, add=110, rem=0, adj=5 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+ -111:sc= 1.27 (180deg=0.23) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 3 LYS NZ :NH3+ -154:sc= -0.103 (180deg=-0.552) USER MOD Single : A 8 THR OG1 : rot -103:sc= -2.26 USER MOD Single : A 11 SER OG : rot 33:sc= 0.61 USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 6.559 -8.212 -1.417 1.00 0.00 N ATOM 2 CA TYR A 1 6.074 -8.006 -0.063 1.00 0.00 C ATOM 3 C TYR A 1 4.671 -7.395 -0.071 1.00 0.00 C ATOM 4 O TYR A 1 4.047 -7.276 -1.124 1.00 0.00 O ATOM 5 CB TYR A 1 7.044 -7.019 0.589 1.00 0.00 C ATOM 6 CG TYR A 1 8.520 -7.350 0.353 1.00 0.00 C ATOM 7 CD1 TYR A 1 9.143 -8.310 1.123 1.00 0.00 C ATOM 8 CD2 TYR A 1 9.227 -6.687 -0.629 1.00 0.00 C ATOM 9 CE1 TYR A 1 10.531 -8.622 0.901 1.00 0.00 C ATOM 10 CE2 TYR A 1 10.616 -6.998 -0.851 1.00 0.00 C ATOM 11 CZ TYR A 1 11.200 -7.951 -0.075 1.00 0.00 C ATOM 12 OH TYR A 1 12.510 -8.245 -0.284 1.00 0.00 O ATOM 0 H1 TYR A 1 6.609 -9.231 -1.616 1.00 0.00 H new ATOM 0 H2 TYR A 1 5.909 -7.759 -2.091 1.00 0.00 H new ATOM 0 H3 TYR A 1 7.506 -7.793 -1.514 1.00 0.00 H new ATOM 0 HA TYR A 1 6.020 -8.953 0.473 1.00 0.00 H new ATOM 0 HB2 TYR A 1 6.841 -6.019 0.206 1.00 0.00 H new ATOM 0 HB3 TYR A 1 6.855 -6.994 1.662 1.00 0.00 H new ATOM 0 HD1 TYR A 1 8.590 -8.828 1.893 1.00 0.00 H new ATOM 0 HD2 TYR A 1 8.739 -5.935 -1.231 1.00 0.00 H new ATOM 0 HE1 TYR A 1 11.030 -9.372 1.496 1.00 0.00 H new ATOM 0 HE2 TYR A 1 11.181 -6.486 -1.616 1.00 0.00 H new ATOM 0 HH TYR A 1 12.858 -7.689 -1.012 1.00 0.00 H new ATOM 21 N CYS A 2 4.216 -7.021 1.117 1.00 0.00 N ATOM 22 CA CYS A 2 2.900 -6.424 1.260 1.00 0.00 C ATOM 23 C CYS A 2 2.952 -5.003 0.696 1.00 0.00 C ATOM 24 O CYS A 2 2.614 -4.779 -0.465 1.00 0.00 O ATOM 25 CB CYS A 2 2.423 -6.445 2.713 1.00 0.00 C ATOM 26 SG CYS A 2 1.223 -7.768 3.110 1.00 0.00 S ATOM 0 H CYS A 2 4.736 -7.120 1.989 1.00 0.00 H new ATOM 0 HA CYS A 2 2.171 -7.009 0.700 1.00 0.00 H new ATOM 0 HB2 CYS A 2 3.291 -6.554 3.364 1.00 0.00 H new ATOM 0 HB3 CYS A 2 1.970 -5.481 2.945 1.00 0.00 H new ATOM 30 N LYS A 3 3.380 -4.080 1.545 1.00 0.00 N ATOM 31 CA LYS A 3 3.481 -2.686 1.146 1.00 0.00 C ATOM 32 C LYS A 3 2.077 -2.105 0.978 1.00 0.00 C ATOM 33 O LYS A 3 1.341 -2.498 0.073 1.00 0.00 O ATOM 34 CB LYS A 3 4.358 -2.548 -0.100 1.00 0.00 C ATOM 35 CG LYS A 3 5.770 -2.093 0.270 1.00 0.00 C ATOM 36 CD LYS A 3 5.847 -0.570 0.371 1.00 0.00 C ATOM 37 CE LYS A 3 6.789 -0.141 1.499 1.00 0.00 C ATOM 38 NZ LYS A 3 6.237 -0.536 2.813 1.00 0.00 N ATOM 0 H LYS A 3 3.661 -4.270 2.507 1.00 0.00 H new ATOM 0 HA LYS A 3 3.976 -2.102 1.922 1.00 0.00 H new ATOM 0 HB2 LYS A 3 4.405 -3.503 -0.623 1.00 0.00 H new ATOM 0 HB3 LYS A 3 3.909 -1.830 -0.787 1.00 0.00 H new ATOM 0 HG2 LYS A 3 6.062 -2.539 1.221 1.00 0.00 H new ATOM 0 HG3 LYS A 3 6.478 -2.447 -0.479 1.00 0.00 H new ATOM 0 HD2 LYS A 3 6.195 -0.157 -0.575 1.00 0.00 H new ATOM 0 HD3 LYS A 3 4.852 -0.163 0.549 1.00 0.00 H new ATOM 0 HE2 LYS A 3 7.768 -0.598 1.357 1.00 0.00 H new ATOM 0 HE3 LYS A 3 6.934 0.939 1.469 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 6.605 0.100 3.549 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 5.199 -0.472 2.787 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 6.518 -1.514 3.028 1.00 0.00 H new ATOM 47 N PHE A 4 1.745 -1.176 1.865 1.00 0.00 N ATOM 48 CA PHE A 4 0.441 -0.536 1.827 1.00 0.00 C ATOM 49 C PHE A 4 0.286 0.316 0.565 1.00 0.00 C ATOM 50 O PHE A 4 -0.216 -0.158 -0.451 1.00 0.00 O ATOM 51 CB PHE A 4 0.351 0.369 3.055 1.00 0.00 C ATOM 52 CG PHE A 4 0.082 -0.378 4.363 1.00 0.00 C ATOM 53 CD1 PHE A 4 -0.964 -1.244 4.447 1.00 0.00 C ATOM 54 CD2 PHE A 4 0.888 -0.178 5.439 1.00 0.00 C ATOM 55 CE1 PHE A 4 -1.214 -1.938 5.661 1.00 0.00 C ATOM 56 CE2 PHE A 4 0.638 -0.872 6.653 1.00 0.00 C ATOM 57 CZ PHE A 4 -0.408 -1.738 6.737 1.00 0.00 C ATOM 0 H PHE A 4 2.357 -0.852 2.614 1.00 0.00 H new ATOM 0 HA PHE A 4 -0.345 -1.291 1.821 1.00 0.00 H new ATOM 0 HB2 PHE A 4 1.283 0.926 3.152 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -0.442 1.100 2.897 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -1.604 -1.404 3.592 1.00 0.00 H new ATOM 0 HD2 PHE A 4 1.719 0.509 5.371 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -2.045 -2.625 5.729 1.00 0.00 H new ATOM 0 HE2 PHE A 4 1.278 -0.712 7.508 1.00 0.00 H new ATOM 0 HZ PHE A 4 -0.598 -2.267 7.659 1.00 0.00 H new ATOM 66 N GLU A 5 0.727 1.561 0.674 1.00 0.00 N ATOM 67 CA GLU A 5 0.645 2.484 -0.444 1.00 0.00 C ATOM 68 C GLU A 5 0.815 3.925 0.042 1.00 0.00 C ATOM 69 O GLU A 5 1.159 4.156 1.200 1.00 0.00 O ATOM 70 CB GLU A 5 -0.677 2.313 -1.200 1.00 0.00 C ATOM 71 CG GLU A 5 -0.447 1.656 -2.561 1.00 0.00 C ATOM 72 CD GLU A 5 -1.349 2.280 -3.629 1.00 0.00 C ATOM 73 OE1 GLU A 5 -0.975 3.289 -4.244 1.00 0.00 O ATOM 0 H GLU A 5 1.142 1.951 1.520 1.00 0.00 H new ATOM 0 HA GLU A 5 1.455 2.257 -1.137 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -1.362 1.705 -0.609 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -1.151 3.285 -1.337 1.00 0.00 H new ATOM 0 HG2 GLU A 5 0.598 1.768 -2.851 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -0.646 0.587 -2.491 1.00 0.00 H new HETATM 80 N DTR A 6 0.565 4.857 -0.867 1.00 0.00 N HETATM 81 CA DTR A 6 0.686 6.267 -0.544 1.00 0.00 C HETATM 82 CB DTR A 6 2.080 6.494 0.045 1.00 0.00 C HETATM 83 CG DTR A 6 3.202 5.792 -0.722 1.00 0.00 C HETATM 84 CD1 DTR A 6 3.637 4.533 -0.581 1.00 0.00 C HETATM 85 NE1 DTR A 6 4.670 4.253 -1.450 1.00 0.00 N HETATM 86 CE2 DTR A 6 4.912 5.403 -2.193 1.00 0.00 C HETATM 87 CZ2 DTR A 6 5.856 5.628 -3.201 1.00 0.00 C HETATM 88 CH2 DTR A 6 5.862 6.904 -3.775 1.00 0.00 C HETATM 89 CZ3 DTR A 6 4.959 7.862 -3.330 1.00 0.00 C HETATM 90 CE3 DTR A 6 4.009 7.655 -2.324 1.00 0.00 C HETATM 91 CD2 DTR A 6 4.020 6.365 -1.763 1.00 0.00 C HETATM 92 C DTR A 6 -0.383 6.609 0.496 1.00 0.00 C HETATM 93 O DTR A 6 -0.065 7.084 1.585 1.00 0.00 O HETATM 0 HZ3 DTR A 6 4.993 8.846 -3.798 1.00 0.00 H new HETATM 0 HZ2 DTR A 6 6.550 4.851 -3.522 1.00 0.00 H new HETATM 0 HH2 DTR A 6 6.571 7.145 -4.567 1.00 0.00 H new HETATM 0 HE3 DTR A 6 3.316 8.431 -2.001 1.00 0.00 H new HETATM 0 HE1 DTR A 6 5.166 3.365 -1.533 1.00 0.00 H new HETATM 0 HD1 DTR A 6 3.225 3.819 0.132 1.00 0.00 H new HETATM 0 HB3 DTR A 6 2.284 7.565 0.067 1.00 0.00 H new HETATM 0 HB2 DTR A 6 2.088 6.147 1.078 1.00 0.00 H new HETATM 0 HA DTR A 6 0.551 6.894 -1.425 1.00 0.00 H new HETATM 104 N IAM A 7 -1.628 6.354 0.123 1.00 0.00 N HETATM 105 CA IAM A 7 -2.747 6.628 1.009 1.00 0.00 C HETATM 106 CB IAM A 7 -3.701 7.555 0.252 1.00 0.00 C HETATM 107 CG IAM A 7 -3.826 7.236 -1.239 1.00 0.00 C HETATM 108 CD1 IAM A 7 -2.877 7.672 -2.110 1.00 0.00 C HETATM 109 CE1 IAM A 7 -2.994 7.376 -3.494 1.00 0.00 C HETATM 110 CZ IAM A 7 -4.056 6.655 -3.948 1.00 0.00 C HETATM 111 CE2 IAM A 7 -5.003 6.219 -3.076 1.00 0.00 C HETATM 112 CD2 IAM A 7 -4.887 6.517 -1.691 1.00 0.00 C HETATM 113 CT IAM A 7 -4.181 6.332 -5.446 1.00 0.00 C HETATM 114 NH IAM A 7 -2.856 5.942 -5.976 1.00 0.00 N HETATM 115 CI IAM A 7 -2.744 4.819 -6.933 1.00 0.00 C HETATM 116 CK1 IAM A 7 -1.303 4.745 -7.470 1.00 0.00 C HETATM 117 CK2 IAM A 7 -3.721 5.020 -8.106 1.00 0.00 C HETATM 118 C IAM A 7 -3.488 5.340 1.371 1.00 0.00 C HETATM 119 O IAM A 7 -3.992 5.202 2.485 1.00 0.00 O HETATM 0 HK23 IAM A 7 -4.742 5.064 -7.726 1.00 0.00 H new HETATM 0 HK22 IAM A 7 -3.485 5.952 -8.621 1.00 0.00 H new HETATM 0 HK21 IAM A 7 -3.629 4.187 -8.803 1.00 0.00 H new HETATM 0 HK13 IAM A 7 -1.054 5.679 -7.975 1.00 0.00 H new HETATM 0 HK12 IAM A 7 -0.613 4.586 -6.641 1.00 0.00 H new HETATM 0 HK11 IAM A 7 -1.219 3.918 -8.175 1.00 0.00 H new HETATM 0 HT2 IAM A 7 -4.897 5.524 -5.597 1.00 0.00 H new HETATM 0 HT1 IAM A 7 -4.560 7.200 -5.986 1.00 0.00 H new HETATM 0 HI IAM A 7 -2.993 3.890 -6.421 1.00 0.00 H new HETATM 0 HH IAM A 7 -2.020 6.447 -5.682 1.00 0.00 H new HETATM 0 HE2 IAM A 7 -5.852 5.640 -3.439 1.00 0.00 H new HETATM 0 HE1 IAM A 7 -2.234 7.726 -4.193 1.00 0.00 H new HETATM 0 HD2 IAM A 7 -5.648 6.169 -0.992 1.00 0.00 H new HETATM 0 HD1 IAM A 7 -2.027 8.249 -1.746 1.00 0.00 H new HETATM 0 HB1 IAM A 7 -4.688 7.496 0.710 1.00 0.00 H new HETATM 0 HB IAM A 7 -3.358 8.583 0.366 1.00 0.00 H new HETATM 0 HA IAM A 7 -2.387 7.081 1.933 1.00 0.00 H new ATOM 138 N THR A 8 -3.530 4.429 0.410 1.00 0.00 N ATOM 139 CA THR A 8 -4.202 3.156 0.614 1.00 0.00 C ATOM 140 C THR A 8 -3.396 2.277 1.572 1.00 0.00 C ATOM 141 O THR A 8 -2.256 2.594 1.902 1.00 0.00 O ATOM 142 CB THR A 8 -4.427 2.516 -0.757 1.00 0.00 C ATOM 143 OG1 THR A 8 -3.315 2.955 -1.532 1.00 0.00 O ATOM 144 CG2 THR A 8 -5.642 3.098 -1.484 1.00 0.00 C ATOM 0 H THR A 8 -3.110 4.547 -0.512 1.00 0.00 H new ATOM 0 HA THR A 8 -5.174 3.292 1.088 1.00 0.00 H new ATOM 0 HB THR A 8 -4.557 1.440 -0.638 1.00 0.00 H new ATOM 0 HG1 THR A 8 -3.600 3.672 -2.136 1.00 0.00 H new ATOM 0 HG21 THR A 8 -5.756 2.609 -2.451 1.00 0.00 H new ATOM 0 HG22 THR A 8 -6.538 2.932 -0.886 1.00 0.00 H new ATOM 0 HG23 THR A 8 -5.498 4.168 -1.633 1.00 0.00 H new ATOM 152 N PHE A 9 -4.023 1.187 1.991 1.00 0.00 N ATOM 153 CA PHE A 9 -3.379 0.259 2.905 1.00 0.00 C ATOM 154 C PHE A 9 -3.785 -1.185 2.597 1.00 0.00 C ATOM 155 O PHE A 9 -3.866 -2.016 3.499 1.00 0.00 O ATOM 156 CB PHE A 9 -3.849 0.618 4.315 1.00 0.00 C ATOM 157 CG PHE A 9 -2.736 1.129 5.231 1.00 0.00 C ATOM 158 CD1 PHE A 9 -2.110 2.304 4.951 1.00 0.00 C ATOM 159 CD2 PHE A 9 -2.372 0.409 6.327 1.00 0.00 C ATOM 160 CE1 PHE A 9 -1.076 2.777 5.801 1.00 0.00 C ATOM 161 CE2 PHE A 9 -1.339 0.883 7.176 1.00 0.00 C ATOM 162 CZ PHE A 9 -0.713 2.057 6.897 1.00 0.00 C ATOM 0 H PHE A 9 -4.970 0.926 1.714 1.00 0.00 H new ATOM 0 HA PHE A 9 -2.296 0.333 2.807 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -4.626 1.379 4.245 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -4.305 -0.262 4.770 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -2.400 2.877 4.082 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -2.870 -0.523 6.550 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -0.577 3.709 5.578 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -1.050 0.311 8.045 1.00 0.00 H new ATOM 0 HZ PHE A 9 0.072 2.418 7.545 1.00 0.00 H new HETATM 171 N HHK A 10 -4.029 -1.438 1.320 1.00 0.00 N HETATM 172 CA HHK A 10 -4.426 -2.765 0.881 1.00 0.00 C HETATM 173 CB HHK A 10 -4.448 -2.840 -0.646 1.00 0.00 C HETATM 174 CG HHK A 10 -5.865 -2.635 -1.184 1.00 0.00 C HETATM 175 CD HHK A 10 -6.088 -1.182 -1.606 1.00 0.00 C HETATM 176 CE HHK A 10 -5.357 -0.871 -2.913 1.00 0.00 C HETATM 177 CZ HHK A 10 -4.125 0.007 -2.624 1.00 0.00 C HETATM 178 CT HHK A 10 -2.999 -0.345 -3.613 1.00 0.00 C HETATM 179 NH HHK A 10 -2.693 0.833 -4.452 1.00 0.00 N HETATM 180 C HHK A 10 -3.514 -3.806 1.535 1.00 0.00 C HETATM 181 O HHK A 10 -3.973 -4.623 2.332 1.00 0.00 O HETATM 0 HZ3 HHK A 10 -4.387 1.061 -2.715 1.00 0.00 H new HETATM 0 HZ2 HHK A 10 -3.786 -0.150 -1.600 1.00 0.00 H new HETATM 0 HT2 HHK A 10 -3.301 -1.183 -4.241 1.00 0.00 H new HETATM 0 HT1 HHK A 10 -2.108 -0.659 -3.069 1.00 0.00 H new HETATM 0 HH2 HHK A 10 -1.967 0.776 -5.166 1.00 0.00 H new HETATM 0 HH1 HHK A 10 -3.208 1.703 -4.317 1.00 0.00 H new HETATM 0 HG3 HHK A 10 -6.033 -3.294 -2.036 1.00 0.00 H new HETATM 0 HG2 HHK A 10 -6.591 -2.911 -0.419 1.00 0.00 H new HETATM 0 HE3 HHK A 10 -5.049 -1.797 -3.398 1.00 0.00 H new HETATM 0 HE2 HHK A 10 -6.027 -0.358 -3.602 1.00 0.00 H new HETATM 0 HD3 HHK A 10 -7.155 -0.995 -1.729 1.00 0.00 H new HETATM 0 HD2 HHK A 10 -5.736 -0.514 -0.820 1.00 0.00 H new HETATM 0 HB3 HHK A 10 -3.784 -2.081 -1.061 1.00 0.00 H new HETATM 0 HB2 HHK A 10 -4.068 -3.808 -0.972 1.00 0.00 H new HETATM 0 HA HHK A 10 -5.444 -2.984 1.202 1.00 0.00 H new HETATM 0 H HHK A 10 -3.813 -0.717 0.632 1.00 0.00 H new ATOM 197 N SER A 11 -2.242 -3.740 1.174 1.00 0.00 N ATOM 198 CA SER A 11 -1.262 -4.668 1.717 1.00 0.00 C ATOM 199 C SER A 11 -1.630 -6.102 1.332 1.00 0.00 C ATOM 200 O SER A 11 -2.805 -6.466 1.329 1.00 0.00 O ATOM 201 CB SER A 11 -1.160 -4.535 3.238 1.00 0.00 C ATOM 202 OG SER A 11 -0.614 -5.705 3.840 1.00 0.00 O ATOM 0 H SER A 11 -1.866 -3.060 0.513 1.00 0.00 H new ATOM 0 HA SER A 11 -0.288 -4.424 1.293 1.00 0.00 H new ATOM 0 HB2 SER A 11 -0.537 -3.675 3.486 1.00 0.00 H new ATOM 0 HB3 SER A 11 -2.150 -4.342 3.652 1.00 0.00 H new ATOM 0 HG SER A 11 0.037 -6.112 3.232 1.00 0.00 H new ATOM 207 N CYS A 12 -0.605 -6.878 1.017 1.00 0.00 N ATOM 208 CA CYS A 12 -0.806 -8.265 0.633 1.00 0.00 C ATOM 209 C CYS A 12 -1.615 -8.956 1.732 1.00 0.00 C ATOM 210 O CYS A 12 -2.838 -8.831 1.779 1.00 0.00 O ATOM 211 CB CYS A 12 0.522 -8.977 0.367 1.00 0.00 C ATOM 212 SG CYS A 12 1.535 -9.291 1.859 1.00 0.00 S ATOM 0 H CYS A 12 0.368 -6.573 1.020 1.00 0.00 H new ATOM 0 HA CYS A 12 -1.360 -8.308 -0.305 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.316 -9.929 -0.123 1.00 0.00 H new ATOM 0 HB3 CYS A 12 1.106 -8.378 -0.332 1.00 0.00 H new TER 216 CYS A 12