USER MOD reduce.3.24.130724 H: found=0, std=0, add=111, 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 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+ 141:sc= 0.801 (180deg=0.239) 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 -140:sc= -1.27 USER MOD Single : A 11 SER OG : rot 35:sc= 0.883 USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 6.172 -8.474 -1.966 1.00 0.00 N ATOM 2 CA TYR A 1 6.022 -7.929 -0.627 1.00 0.00 C ATOM 3 C TYR A 1 4.624 -7.337 -0.429 1.00 0.00 C ATOM 4 O TYR A 1 3.830 -7.285 -1.366 1.00 0.00 O ATOM 5 CB TYR A 1 7.060 -6.813 -0.509 1.00 0.00 C ATOM 6 CG TYR A 1 8.478 -7.234 -0.895 1.00 0.00 C ATOM 7 CD1 TYR A 1 9.209 -8.048 -0.052 1.00 0.00 C ATOM 8 CD2 TYR A 1 9.026 -6.804 -2.085 1.00 0.00 C ATOM 9 CE1 TYR A 1 10.544 -8.446 -0.416 1.00 0.00 C ATOM 10 CE2 TYR A 1 10.362 -7.202 -2.449 1.00 0.00 C ATOM 11 CZ TYR A 1 11.054 -8.004 -1.597 1.00 0.00 C ATOM 12 OH TYR A 1 12.315 -8.381 -1.940 1.00 0.00 O ATOM 0 H1 TYR A 1 7.126 -8.263 -2.322 1.00 0.00 H new ATOM 0 H2 TYR A 1 6.033 -9.504 -1.939 1.00 0.00 H new ATOM 0 H3 TYR A 1 5.465 -8.045 -2.597 1.00 0.00 H new ATOM 0 HA TYR A 1 6.159 -8.708 0.123 1.00 0.00 H new ATOM 0 HB2 TYR A 1 6.755 -5.980 -1.142 1.00 0.00 H new ATOM 0 HB3 TYR A 1 7.068 -6.447 0.518 1.00 0.00 H new ATOM 0 HD1 TYR A 1 8.780 -8.386 0.880 1.00 0.00 H new ATOM 0 HD2 TYR A 1 8.454 -6.169 -2.744 1.00 0.00 H new ATOM 0 HE1 TYR A 1 11.127 -9.081 0.234 1.00 0.00 H new ATOM 0 HE2 TYR A 1 10.804 -6.871 -3.377 1.00 0.00 H new ATOM 0 HH TYR A 1 12.548 -7.992 -2.809 1.00 0.00 H new ATOM 21 N CYS A 2 4.370 -6.904 0.796 1.00 0.00 N ATOM 22 CA CYS A 2 3.083 -6.317 1.130 1.00 0.00 C ATOM 23 C CYS A 2 3.095 -4.853 0.688 1.00 0.00 C ATOM 24 O CYS A 2 2.720 -4.538 -0.441 1.00 0.00 O ATOM 25 CB CYS A 2 2.764 -6.461 2.618 1.00 0.00 C ATOM 26 SG CYS A 2 1.548 -7.768 3.020 1.00 0.00 S ATOM 0 H CYS A 2 5.033 -6.948 1.570 1.00 0.00 H new ATOM 0 HA CYS A 2 2.290 -6.849 0.604 1.00 0.00 H new ATOM 0 HB2 CYS A 2 3.690 -6.668 3.155 1.00 0.00 H new ATOM 0 HB3 CYS A 2 2.387 -5.508 2.988 1.00 0.00 H new ATOM 30 N LYS A 3 3.531 -3.995 1.600 1.00 0.00 N ATOM 31 CA LYS A 3 3.596 -2.572 1.319 1.00 0.00 C ATOM 32 C LYS A 3 2.177 -2.016 1.186 1.00 0.00 C ATOM 33 O LYS A 3 1.475 -2.320 0.222 1.00 0.00 O ATOM 34 CB LYS A 3 4.477 -2.306 0.096 1.00 0.00 C ATOM 35 CG LYS A 3 5.803 -1.662 0.505 1.00 0.00 C ATOM 36 CD LYS A 3 6.804 -2.718 0.978 1.00 0.00 C ATOM 37 CE LYS A 3 8.203 -2.118 1.127 1.00 0.00 C ATOM 38 NZ LYS A 3 9.179 -3.166 1.501 1.00 0.00 N ATOM 0 H LYS A 3 3.843 -4.259 2.535 1.00 0.00 H new ATOM 0 HA LYS A 3 4.070 -2.043 2.146 1.00 0.00 H new ATOM 0 HB2 LYS A 3 4.670 -3.242 -0.428 1.00 0.00 H new ATOM 0 HB3 LYS A 3 3.951 -1.653 -0.600 1.00 0.00 H new ATOM 0 HG2 LYS A 3 6.220 -1.113 -0.339 1.00 0.00 H new ATOM 0 HG3 LYS A 3 5.629 -0.938 1.301 1.00 0.00 H new ATOM 0 HD2 LYS A 3 6.478 -3.132 1.932 1.00 0.00 H new ATOM 0 HD3 LYS A 3 6.832 -3.543 0.266 1.00 0.00 H new ATOM 0 HE2 LYS A 3 8.505 -1.648 0.191 1.00 0.00 H new ATOM 0 HE3 LYS A 3 8.191 -1.336 1.886 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 10.124 -2.742 1.598 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 8.898 -3.596 2.405 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 9.202 -3.898 0.763 1.00 0.00 H new ATOM 47 N PHE A 4 1.796 -1.211 2.167 1.00 0.00 N ATOM 48 CA PHE A 4 0.473 -0.612 2.173 1.00 0.00 C ATOM 49 C PHE A 4 0.243 0.218 0.907 1.00 0.00 C ATOM 50 O PHE A 4 -0.291 -0.286 -0.081 1.00 0.00 O ATOM 51 CB PHE A 4 0.403 0.311 3.391 1.00 0.00 C ATOM 52 CG PHE A 4 0.195 -0.426 4.717 1.00 0.00 C ATOM 53 CD1 PHE A 4 -0.792 -1.354 4.831 1.00 0.00 C ATOM 54 CD2 PHE A 4 0.998 -0.150 5.780 1.00 0.00 C ATOM 55 CE1 PHE A 4 -0.984 -2.037 6.063 1.00 0.00 C ATOM 56 CE2 PHE A 4 0.806 -0.833 7.011 1.00 0.00 C ATOM 57 CZ PHE A 4 -0.181 -1.762 7.124 1.00 0.00 C ATOM 0 H PHE A 4 2.381 -0.960 2.964 1.00 0.00 H new ATOM 0 HA PHE A 4 -0.288 -1.392 2.210 1.00 0.00 H new ATOM 0 HB2 PHE A 4 1.325 0.890 3.449 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -0.411 1.021 3.250 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -1.429 -1.572 3.987 1.00 0.00 H new ATOM 0 HD2 PHE A 4 1.781 0.588 5.688 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -1.768 -2.774 6.156 1.00 0.00 H new ATOM 0 HE2 PHE A 4 1.443 -0.615 7.856 1.00 0.00 H new ATOM 0 HZ PHE A 4 -0.327 -2.282 8.059 1.00 0.00 H new ATOM 66 N GLU A 5 0.654 1.475 0.980 1.00 0.00 N ATOM 67 CA GLU A 5 0.498 2.378 -0.149 1.00 0.00 C ATOM 68 C GLU A 5 0.653 3.830 0.310 1.00 0.00 C ATOM 69 O GLU A 5 0.797 4.096 1.503 1.00 0.00 O ATOM 70 CB GLU A 5 -0.847 2.164 -0.842 1.00 0.00 C ATOM 71 CG GLU A 5 -0.660 1.491 -2.205 1.00 0.00 C ATOM 72 CD GLU A 5 -1.634 0.324 -2.378 1.00 0.00 C ATOM 73 OE1 GLU A 5 -1.202 -0.813 -2.621 1.00 0.00 O ATOM 0 H GLU A 5 1.094 1.890 1.801 1.00 0.00 H new ATOM 0 HA GLU A 5 1.281 2.159 -0.875 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -1.490 1.548 -0.213 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -1.350 3.122 -0.971 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -0.816 2.221 -2.999 1.00 0.00 H new ATOM 0 HG3 GLU A 5 0.365 1.131 -2.300 1.00 0.00 H new HETATM 80 N DTR A 6 0.618 4.731 -0.661 1.00 0.00 N HETATM 81 CA DTR A 6 0.753 6.148 -0.371 1.00 0.00 C HETATM 82 CB DTR A 6 2.062 6.348 0.395 1.00 0.00 C HETATM 83 CG DTR A 6 3.269 5.659 -0.245 1.00 0.00 C HETATM 84 CD1 DTR A 6 3.608 4.364 -0.183 1.00 0.00 C HETATM 85 NE1 DTR A 6 4.768 4.113 -0.889 1.00 0.00 N HETATM 86 CE2 DTR A 6 5.194 5.318 -1.433 1.00 0.00 C HETATM 87 CZ2 DTR A 6 6.315 5.586 -2.227 1.00 0.00 C HETATM 88 CH2 DTR A 6 6.487 6.916 -2.631 1.00 0.00 C HETATM 89 CZ3 DTR A 6 5.565 7.879 -2.240 1.00 0.00 C HETATM 90 CE3 DTR A 6 4.440 7.627 -1.444 1.00 0.00 C HETATM 91 CD2 DTR A 6 4.288 6.286 -1.052 1.00 0.00 C HETATM 92 C DTR A 6 -0.433 6.568 0.499 1.00 0.00 C HETATM 93 O DTR A 6 -0.248 7.023 1.628 1.00 0.00 O HETATM 0 HZ3 DTR A 6 5.728 8.903 -2.576 1.00 0.00 H new HETATM 0 HZ2 DTR A 6 7.016 4.803 -2.515 1.00 0.00 H new HETATM 0 HH2 DTR A 6 7.340 7.194 -3.249 1.00 0.00 H new HETATM 0 HE3 DTR A 6 3.739 8.409 -1.152 1.00 0.00 H new HETATM 0 HE1 DTR A 6 5.228 3.208 -0.992 1.00 0.00 H new HETATM 0 HD1 DTR A 6 3.040 3.605 0.356 1.00 0.00 H new HETATM 0 HB3 DTR A 6 2.266 7.416 0.473 1.00 0.00 H new HETATM 0 HB2 DTR A 6 1.938 5.972 1.410 1.00 0.00 H new HETATM 0 HA DTR A 6 0.766 6.745 -1.283 1.00 0.00 H new HETATM 104 N IAM A 7 -1.624 6.399 -0.057 1.00 0.00 N HETATM 105 CA IAM A 7 -2.839 6.755 0.656 1.00 0.00 C HETATM 106 CB IAM A 7 -3.652 7.662 -0.270 1.00 0.00 C HETATM 107 CG IAM A 7 -3.617 7.241 -1.741 1.00 0.00 C HETATM 108 CD1 IAM A 7 -4.663 6.561 -2.278 1.00 0.00 C HETATM 109 CE1 IAM A 7 -4.632 6.169 -3.644 1.00 0.00 C HETATM 110 CZ IAM A 7 -3.554 6.476 -4.413 1.00 0.00 C HETATM 111 CE2 IAM A 7 -2.507 7.159 -3.876 1.00 0.00 C HETATM 112 CD2 IAM A 7 -2.539 7.548 -2.511 1.00 0.00 C HETATM 113 CT IAM A 7 -3.520 6.055 -5.894 1.00 0.00 C HETATM 114 NH IAM A 7 -2.367 5.156 -6.121 1.00 0.00 N HETATM 115 CI IAM A 7 -1.880 4.911 -7.496 1.00 0.00 C HETATM 116 CK1 IAM A 7 -1.940 3.403 -7.801 1.00 0.00 C HETATM 117 CK2 IAM A 7 -0.431 5.409 -7.643 1.00 0.00 C HETATM 118 C IAM A 7 -3.667 5.511 0.983 1.00 0.00 C HETATM 119 O IAM A 7 -4.516 5.542 1.873 1.00 0.00 O HETATM 0 HK23 IAM A 7 -0.391 6.478 -7.436 1.00 0.00 H new HETATM 0 HK22 IAM A 7 0.209 4.879 -6.938 1.00 0.00 H new HETATM 0 HK21 IAM A 7 -0.084 5.223 -8.659 1.00 0.00 H new HETATM 0 HK13 IAM A 7 -1.312 2.863 -7.092 1.00 0.00 H new HETATM 0 HK12 IAM A 7 -2.969 3.055 -7.713 1.00 0.00 H new HETATM 0 HK11 IAM A 7 -1.581 3.222 -8.814 1.00 0.00 H new HETATM 0 HT2 IAM A 7 -4.448 5.550 -6.162 1.00 0.00 H new HETATM 0 HT1 IAM A 7 -3.441 6.935 -6.532 1.00 0.00 H new HETATM 0 HN2 IAM A 7 -1.462 6.755 -0.999 1.00 0.00 H new HETATM 0 HI IAM A 7 -2.513 5.453 -8.199 1.00 0.00 H new HETATM 0 HH IAM A 7 -1.908 4.705 -5.329 1.00 0.00 H new HETATM 0 HE2 IAM A 7 -1.644 7.407 -4.494 1.00 0.00 H new HETATM 0 HE1 IAM A 7 -5.472 5.623 -4.074 1.00 0.00 H new HETATM 0 HD2 IAM A 7 -1.699 8.093 -2.080 1.00 0.00 H new HETATM 0 HD1 IAM A 7 -5.527 6.316 -1.661 1.00 0.00 H new HETATM 0 HB1 IAM A 7 -4.688 7.675 0.069 1.00 0.00 H new HETATM 0 HB IAM A 7 -3.276 8.681 -0.185 1.00 0.00 H new HETATM 0 HA IAM A 7 -2.588 7.250 1.594 1.00 0.00 H new ATOM 138 N THR A 8 -3.389 4.444 0.249 1.00 0.00 N ATOM 139 CA THR A 8 -4.096 3.191 0.451 1.00 0.00 C ATOM 140 C THR A 8 -3.318 2.288 1.409 1.00 0.00 C ATOM 141 O THR A 8 -2.190 2.600 1.783 1.00 0.00 O ATOM 142 CB THR A 8 -4.338 2.556 -0.921 1.00 0.00 C ATOM 143 OG1 THR A 8 -3.402 3.210 -1.774 1.00 0.00 O ATOM 144 CG2 THR A 8 -5.700 2.929 -1.508 1.00 0.00 C ATOM 0 H THR A 8 -2.683 4.421 -0.487 1.00 0.00 H new ATOM 0 HA THR A 8 -5.064 3.356 0.924 1.00 0.00 H new ATOM 0 HB THR A 8 -4.264 1.472 -0.837 1.00 0.00 H new ATOM 0 HG1 THR A 8 -3.821 3.393 -2.641 1.00 0.00 H new ATOM 0 HG21 THR A 8 -5.820 2.452 -2.481 1.00 0.00 H new ATOM 0 HG22 THR A 8 -6.490 2.590 -0.838 1.00 0.00 H new ATOM 0 HG23 THR A 8 -5.762 4.011 -1.624 1.00 0.00 H new ATOM 152 N PHE A 9 -3.954 1.186 1.779 1.00 0.00 N ATOM 153 CA PHE A 9 -3.335 0.235 2.688 1.00 0.00 C ATOM 154 C PHE A 9 -3.694 -1.202 2.305 1.00 0.00 C ATOM 155 O PHE A 9 -3.854 -2.058 3.173 1.00 0.00 O ATOM 156 CB PHE A 9 -3.884 0.529 4.085 1.00 0.00 C ATOM 157 CG PHE A 9 -2.805 0.847 5.124 1.00 0.00 C ATOM 158 CD1 PHE A 9 -1.908 1.842 4.887 1.00 0.00 C ATOM 159 CD2 PHE A 9 -2.745 0.137 6.281 1.00 0.00 C ATOM 160 CE1 PHE A 9 -0.907 2.137 5.850 1.00 0.00 C ATOM 161 CE2 PHE A 9 -1.744 0.433 7.245 1.00 0.00 C ATOM 162 CZ PHE A 9 -0.846 1.427 7.008 1.00 0.00 C ATOM 0 H PHE A 9 -4.891 0.930 1.466 1.00 0.00 H new ATOM 0 HA PHE A 9 -2.250 0.334 2.648 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -4.574 1.371 4.023 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -4.460 -0.331 4.426 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -1.957 2.407 3.968 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -3.458 -0.652 6.468 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -0.194 2.926 5.662 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -1.696 -0.131 8.165 1.00 0.00 H new ATOM 0 HZ PHE A 9 -0.084 1.652 7.740 1.00 0.00 H new HETATM 171 N HHK A 10 -3.807 -1.422 1.002 1.00 0.00 N HETATM 172 CA HHK A 10 -4.144 -2.742 0.493 1.00 0.00 C HETATM 173 CB HHK A 10 -4.562 -2.658 -0.975 1.00 0.00 C HETATM 174 CG HHK A 10 -6.000 -2.154 -1.107 1.00 0.00 C HETATM 175 CD HHK A 10 -6.029 -0.695 -1.571 1.00 0.00 C HETATM 176 CE HHK A 10 -5.433 -0.554 -2.971 1.00 0.00 C HETATM 177 CZ HHK A 10 -4.081 0.180 -2.892 1.00 0.00 C HETATM 178 CT HHK A 10 -3.195 -0.244 -4.077 1.00 0.00 C HETATM 179 NH HHK A 10 -2.219 0.827 -4.370 1.00 0.00 N HETATM 180 C HHK A 10 -2.973 -3.694 0.747 1.00 0.00 C HETATM 181 O HHK A 10 -2.310 -4.132 -0.193 1.00 0.00 O HETATM 0 HZ3 HHK A 10 -4.239 1.258 -2.910 1.00 0.00 H new HETATM 0 HZ2 HHK A 10 -3.583 -0.053 -1.951 1.00 0.00 H new HETATM 0 HT2 HHK A 10 -3.812 -0.439 -4.954 1.00 0.00 H new HETATM 0 HT1 HHK A 10 -2.673 -1.172 -3.841 1.00 0.00 H new HETATM 0 HH2 HHK A 10 -1.549 0.712 -5.130 1.00 0.00 H new HETATM 0 HH1 HHK A 10 -2.216 1.681 -3.812 1.00 0.00 H new HETATM 0 HG3 HHK A 10 -6.544 -2.776 -1.818 1.00 0.00 H new HETATM 0 HG2 HHK A 10 -6.511 -2.245 -0.148 1.00 0.00 H new HETATM 0 HE3 HHK A 10 -5.297 -1.538 -3.419 1.00 0.00 H new HETATM 0 HE2 HHK A 10 -6.119 -0.003 -3.614 1.00 0.00 H new HETATM 0 HD3 HHK A 10 -7.056 -0.330 -1.571 1.00 0.00 H new HETATM 0 HD2 HHK A 10 -5.470 -0.075 -0.870 1.00 0.00 H new HETATM 0 HB3 HHK A 10 -3.888 -1.990 -1.511 1.00 0.00 H new HETATM 0 HB2 HHK A 10 -4.473 -3.640 -1.439 1.00 0.00 H new HETATM 0 HA HHK A 10 -5.006 -3.148 1.022 1.00 0.00 H new HETATM 0 H HHK A 10 -3.870 -0.608 0.390 1.00 0.00 H new ATOM 197 N SER A 11 -2.756 -3.990 2.020 1.00 0.00 N ATOM 198 CA SER A 11 -1.677 -4.883 2.408 1.00 0.00 C ATOM 199 C SER A 11 -1.921 -6.279 1.832 1.00 0.00 C ATOM 200 O SER A 11 -3.051 -6.768 1.837 1.00 0.00 O ATOM 201 CB SER A 11 -1.542 -4.954 3.931 1.00 0.00 C ATOM 202 OG SER A 11 -0.758 -6.069 4.345 1.00 0.00 O ATOM 0 H SER A 11 -3.309 -3.627 2.796 1.00 0.00 H new ATOM 0 HA SER A 11 -0.744 -4.488 2.005 1.00 0.00 H new ATOM 0 HB2 SER A 11 -1.087 -4.034 4.298 1.00 0.00 H new ATOM 0 HB3 SER A 11 -2.533 -5.020 4.380 1.00 0.00 H new ATOM 0 HG SER A 11 -0.049 -6.232 3.688 1.00 0.00 H new ATOM 207 N CYS A 12 -0.845 -6.881 1.348 1.00 0.00 N ATOM 208 CA CYS A 12 -0.928 -8.211 0.770 1.00 0.00 C ATOM 209 C CYS A 12 -1.524 -9.154 1.817 1.00 0.00 C ATOM 210 O CYS A 12 -2.739 -9.350 1.860 1.00 0.00 O ATOM 211 CB CYS A 12 0.436 -8.699 0.274 1.00 0.00 C ATOM 212 SG CYS A 12 1.613 -9.161 1.598 1.00 0.00 S ATOM 0 H CYS A 12 0.089 -6.472 1.344 1.00 0.00 H new ATOM 0 HA CYS A 12 -1.574 -8.189 -0.108 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.284 -9.561 -0.375 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.886 -7.916 -0.337 1.00 0.00 H new TER 216 CYS A 12