USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 109 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 17 TYR OH : rot -127:sc= 0.59 USER MOD Set 1.2: A 18 HIS :FLIP no HE2:sc= -14.6! C(o=-19!,f=-14!) USER MOD Single : A 21 ASN : amide:sc= -0.325 K(o=-0.32,f=-3.8!) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.0182) USER MOD ----------------------------------------------------------------- ATOM 15 N TYR A 17 -10.349 -0.809 2.793 1.00 0.00 N ATOM 16 CA TYR A 17 -10.674 -0.881 1.336 1.00 0.00 C ATOM 17 C TYR A 17 -9.375 -1.261 0.600 1.00 0.00 C ATOM 18 O TYR A 17 -8.325 -1.398 1.224 1.00 0.00 O ATOM 19 CB TYR A 17 -11.149 0.577 1.060 1.00 0.00 C ATOM 20 CG TYR A 17 -10.973 1.057 -0.370 1.00 0.00 C ATOM 21 CD1 TYR A 17 -11.556 0.377 -1.443 1.00 0.00 C ATOM 22 CD2 TYR A 17 -10.249 2.234 -0.608 1.00 0.00 C ATOM 23 CE1 TYR A 17 -11.403 0.869 -2.741 1.00 0.00 C ATOM 24 CE2 TYR A 17 -10.112 2.733 -1.899 1.00 0.00 C ATOM 25 CZ TYR A 17 -10.689 2.049 -2.970 1.00 0.00 C ATOM 26 OH TYR A 17 -10.588 2.553 -4.251 1.00 0.00 O ATOM 0 HA TYR A 17 -11.421 -1.609 1.020 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -12.204 0.654 1.325 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -10.604 1.250 1.722 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -12.123 -0.526 -1.269 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -9.793 2.758 0.219 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -11.839 0.335 -3.573 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -9.561 3.646 -2.072 1.00 0.00 H new ATOM 0 HH TYR A 17 -9.645 2.712 -4.467 1.00 0.00 H new ATOM 36 N HIS A 18 -9.390 -1.429 -0.701 1.00 0.00 N ATOM 37 CA HIS A 18 -8.106 -1.743 -1.381 1.00 0.00 C ATOM 38 C HIS A 18 -7.071 -0.743 -0.888 1.00 0.00 C ATOM 39 O HIS A 18 -5.915 -1.034 -0.850 1.00 0.00 O ATOM 40 CB HIS A 18 -8.364 -1.632 -2.887 1.00 0.00 C ATOM 41 CG HIS A 18 -7.954 -0.275 -3.396 1.00 0.00 C ATOM 42 ND1 HIS A 18 -6.832 0.485 -3.168 1.00 0.00 N flip ATOM 43 CD2 HIS A 18 -8.780 0.502 -4.203 1.00 0.00 C flip ATOM 44 CE1 HIS A 18 -6.980 1.688 -3.814 1.00 0.00 C flip ATOM 45 NE2 HIS A 18 -8.149 1.675 -4.417 1.00 0.00 N flip ATOM 0 H HIS A 18 -10.212 -1.364 -1.302 1.00 0.00 H new ATOM 0 HA HIS A 18 -7.732 -2.744 -1.167 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -7.809 -2.407 -3.415 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -9.421 -1.800 -3.094 1.00 0.00 H new ATOM 0 HD1 HIS A 18 -6.025 0.203 -2.612 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -9.748 0.218 -4.587 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -6.266 2.498 -3.825 1.00 0.00 H new ATOM 53 N LEU A 19 -7.518 0.418 -0.458 1.00 0.00 N ATOM 54 CA LEU A 19 -6.605 1.440 0.123 1.00 0.00 C ATOM 55 C LEU A 19 -5.626 0.723 1.039 1.00 0.00 C ATOM 56 O LEU A 19 -4.436 0.941 1.016 1.00 0.00 O ATOM 57 CB LEU A 19 -7.545 2.280 0.975 1.00 0.00 C ATOM 58 CG LEU A 19 -7.361 3.771 0.708 1.00 0.00 C ATOM 59 CD1 LEU A 19 -7.203 4.019 -0.793 1.00 0.00 C ATOM 60 CD2 LEU A 19 -8.601 4.506 1.210 1.00 0.00 C ATOM 0 H LEU A 19 -8.498 0.698 -0.490 1.00 0.00 H new ATOM 0 HA LEU A 19 -6.045 2.018 -0.613 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -8.577 1.997 0.767 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -7.364 2.073 2.030 1.00 0.00 H new ATOM 0 HG LEU A 19 -6.469 4.130 1.221 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -7.072 5.086 -0.974 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -6.331 3.479 -1.161 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -8.093 3.669 -1.315 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -8.489 5.575 1.028 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -9.481 4.138 0.682 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -8.720 4.330 2.279 1.00 0.00 H new ATOM 72 N GLU A 20 -6.171 -0.167 1.820 1.00 0.00 N ATOM 73 CA GLU A 20 -5.372 -0.997 2.751 1.00 0.00 C ATOM 74 C GLU A 20 -4.352 -1.790 1.940 1.00 0.00 C ATOM 75 O GLU A 20 -3.182 -1.841 2.271 1.00 0.00 O ATOM 76 CB GLU A 20 -6.444 -1.877 3.427 1.00 0.00 C ATOM 77 CG GLU A 20 -6.393 -3.343 2.963 1.00 0.00 C ATOM 78 CD GLU A 20 -5.206 -4.070 3.611 1.00 0.00 C ATOM 79 OE1 GLU A 20 -5.083 -4.009 4.824 1.00 0.00 O ATOM 80 OE2 GLU A 20 -4.445 -4.683 2.881 1.00 0.00 O ATOM 0 H GLU A 20 -7.173 -0.356 1.848 1.00 0.00 H new ATOM 0 HA GLU A 20 -4.790 -0.452 3.494 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -6.310 -1.838 4.508 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -7.431 -1.467 3.213 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -7.323 -3.847 3.226 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -6.304 -3.384 1.877 1.00 0.00 H new ATOM 87 N ASN A 21 -4.785 -2.361 0.849 1.00 0.00 N ATOM 88 CA ASN A 21 -3.829 -3.105 -0.033 1.00 0.00 C ATOM 89 C ASN A 21 -2.918 -2.082 -0.734 1.00 0.00 C ATOM 90 O ASN A 21 -1.735 -2.295 -0.900 1.00 0.00 O ATOM 91 CB ASN A 21 -4.699 -3.851 -1.051 1.00 0.00 C ATOM 92 CG ASN A 21 -5.512 -4.937 -0.338 1.00 0.00 C ATOM 93 OD1 ASN A 21 -6.677 -4.747 -0.052 1.00 0.00 O ATOM 94 ND2 ASN A 21 -4.942 -6.073 -0.038 1.00 0.00 N ATOM 0 H ASN A 21 -5.753 -2.347 0.528 1.00 0.00 H new ATOM 0 HA ASN A 21 -3.195 -3.802 0.516 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -5.369 -3.152 -1.553 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -4.071 -4.300 -1.821 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -5.475 -6.801 0.437 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -3.964 -6.232 -0.279 1.00 0.00 H new ATOM 101 N GLU A 22 -3.485 -0.957 -1.110 1.00 0.00 N ATOM 102 CA GLU A 22 -2.720 0.144 -1.773 1.00 0.00 C ATOM 103 C GLU A 22 -1.592 0.592 -0.867 1.00 0.00 C ATOM 104 O GLU A 22 -0.459 0.726 -1.280 1.00 0.00 O ATOM 105 CB GLU A 22 -3.730 1.298 -1.890 1.00 0.00 C ATOM 106 CG GLU A 22 -3.977 1.676 -3.338 1.00 0.00 C ATOM 107 CD GLU A 22 -2.669 2.044 -4.040 1.00 0.00 C ATOM 108 OE1 GLU A 22 -2.318 3.211 -4.010 1.00 0.00 O ATOM 109 OE2 GLU A 22 -2.052 1.157 -4.608 1.00 0.00 O ATOM 0 H GLU A 22 -4.476 -0.754 -0.979 1.00 0.00 H new ATOM 0 HA GLU A 22 -2.300 -0.163 -2.731 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -4.671 1.008 -1.423 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -3.358 2.165 -1.345 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -4.452 0.844 -3.859 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -4.668 2.518 -3.385 1.00 0.00 H new ATOM 116 N VAL A 23 -1.915 0.839 0.370 1.00 0.00 N ATOM 117 CA VAL A 23 -0.882 1.295 1.336 1.00 0.00 C ATOM 118 C VAL A 23 0.284 0.302 1.337 1.00 0.00 C ATOM 119 O VAL A 23 1.433 0.690 1.336 1.00 0.00 O ATOM 120 CB VAL A 23 -1.584 1.346 2.697 1.00 0.00 C ATOM 121 CG1 VAL A 23 -0.566 1.670 3.790 1.00 0.00 C ATOM 122 CG2 VAL A 23 -2.666 2.434 2.672 1.00 0.00 C ATOM 0 H VAL A 23 -2.855 0.744 0.755 1.00 0.00 H new ATOM 0 HA VAL A 23 -0.467 2.271 1.083 1.00 0.00 H new ATOM 0 HB VAL A 23 -2.041 0.378 2.903 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -1.069 1.705 4.756 1.00 0.00 H new ATOM 0 HG12 VAL A 23 0.204 0.899 3.810 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -0.107 2.637 3.584 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -3.167 2.472 3.640 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -2.206 3.400 2.464 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -3.395 2.204 1.895 1.00 0.00 H new ATOM 132 N ALA A 24 -0.010 -0.975 1.297 1.00 0.00 N ATOM 133 CA ALA A 24 1.079 -1.998 1.249 1.00 0.00 C ATOM 134 C ALA A 24 1.761 -1.937 -0.126 1.00 0.00 C ATOM 135 O ALA A 24 2.961 -2.094 -0.244 1.00 0.00 O ATOM 136 CB ALA A 24 0.383 -3.346 1.452 1.00 0.00 C ATOM 0 H ALA A 24 -0.958 -1.352 1.296 1.00 0.00 H new ATOM 0 HA ALA A 24 1.846 -1.836 2.007 1.00 0.00 H new ATOM 0 HB1 ALA A 24 1.124 -4.145 1.428 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -0.126 -3.351 2.416 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -0.345 -3.503 0.657 1.00 0.00 H new ATOM 142 N ARG A 25 0.990 -1.683 -1.161 1.00 0.00 N ATOM 143 CA ARG A 25 1.558 -1.574 -2.545 1.00 0.00 C ATOM 144 C ARG A 25 2.537 -0.400 -2.618 1.00 0.00 C ATOM 145 O ARG A 25 3.556 -0.462 -3.278 1.00 0.00 O ATOM 146 CB ARG A 25 0.352 -1.277 -3.449 1.00 0.00 C ATOM 147 CG ARG A 25 -0.514 -2.527 -3.607 1.00 0.00 C ATOM 148 CD ARG A 25 -1.838 -2.151 -4.280 1.00 0.00 C ATOM 149 NE ARG A 25 -2.323 -3.410 -4.912 1.00 0.00 N ATOM 150 CZ ARG A 25 -2.656 -3.420 -6.175 1.00 0.00 C ATOM 151 NH1 ARG A 25 -1.758 -3.693 -7.086 1.00 0.00 N ATOM 152 NH2 ARG A 25 -3.888 -3.155 -6.528 1.00 0.00 N ATOM 0 H ARG A 25 -0.019 -1.545 -1.104 1.00 0.00 H new ATOM 0 HA ARG A 25 2.092 -2.478 -2.837 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -0.240 -0.468 -3.022 1.00 0.00 H new ATOM 0 HB3 ARG A 25 0.696 -0.939 -4.426 1.00 0.00 H new ATOM 0 HG2 ARG A 25 0.011 -3.273 -4.204 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -0.704 -2.976 -2.632 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -2.556 -1.773 -3.553 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -1.694 -1.367 -5.023 1.00 0.00 H new ATOM 0 HE ARG A 25 -2.395 -4.264 -4.359 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -0.798 -3.898 -6.810 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -2.018 -3.701 -8.072 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -4.587 -2.941 -5.817 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -4.149 -3.163 -7.514 1.00 0.00 H new ATOM 166 N LEU A 26 2.204 0.677 -1.955 1.00 0.00 N ATOM 167 CA LEU A 26 3.068 1.891 -1.978 1.00 0.00 C ATOM 168 C LEU A 26 4.131 1.838 -0.868 1.00 0.00 C ATOM 169 O LEU A 26 5.194 2.417 -1.000 1.00 0.00 O ATOM 170 CB LEU A 26 2.081 3.052 -1.761 1.00 0.00 C ATOM 171 CG LEU A 26 1.480 3.496 -3.105 1.00 0.00 C ATOM 172 CD1 LEU A 26 2.573 3.600 -4.170 1.00 0.00 C ATOM 173 CD2 LEU A 26 0.441 2.475 -3.561 1.00 0.00 C ATOM 0 H LEU A 26 1.358 0.766 -1.392 1.00 0.00 H new ATOM 0 HA LEU A 26 3.629 1.991 -2.907 1.00 0.00 H new ATOM 0 HB2 LEU A 26 1.286 2.741 -1.084 1.00 0.00 H new ATOM 0 HB3 LEU A 26 2.593 3.890 -1.288 1.00 0.00 H new ATOM 0 HG LEU A 26 1.014 4.472 -2.972 1.00 0.00 H new ATOM 0 HD11 LEU A 26 2.131 3.915 -5.115 1.00 0.00 H new ATOM 0 HD12 LEU A 26 3.318 4.331 -3.856 1.00 0.00 H new ATOM 0 HD13 LEU A 26 3.049 2.628 -4.299 1.00 0.00 H new ATOM 0 HD21 LEU A 26 0.015 2.790 -4.514 1.00 0.00 H new ATOM 0 HD22 LEU A 26 0.916 1.501 -3.680 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -0.351 2.404 -2.815 1.00 0.00 H new ATOM 185 N LYS A 27 3.865 1.144 0.214 1.00 0.00 N ATOM 186 CA LYS A 27 4.874 1.050 1.318 1.00 0.00 C ATOM 187 C LYS A 27 5.964 0.021 0.969 1.00 0.00 C ATOM 188 O LYS A 27 7.019 -0.001 1.576 1.00 0.00 O ATOM 189 CB LYS A 27 4.086 0.600 2.552 1.00 0.00 C ATOM 190 CG LYS A 27 4.926 0.823 3.812 1.00 0.00 C ATOM 191 CD LYS A 27 4.442 2.081 4.537 1.00 0.00 C ATOM 192 CE LYS A 27 5.380 2.390 5.708 1.00 0.00 C ATOM 193 NZ LYS A 27 4.820 3.616 6.344 1.00 0.00 N ATOM 0 H LYS A 27 2.994 0.639 0.380 1.00 0.00 H new ATOM 0 HA LYS A 27 5.381 2.001 1.485 1.00 0.00 H new ATOM 0 HB2 LYS A 27 3.152 1.158 2.622 1.00 0.00 H new ATOM 0 HB3 LYS A 27 3.821 -0.454 2.462 1.00 0.00 H new ATOM 0 HG2 LYS A 27 4.847 -0.042 4.471 1.00 0.00 H new ATOM 0 HG3 LYS A 27 5.978 0.927 3.546 1.00 0.00 H new ATOM 0 HD2 LYS A 27 4.416 2.924 3.846 1.00 0.00 H new ATOM 0 HD3 LYS A 27 3.425 1.935 4.901 1.00 0.00 H new ATOM 0 HE2 LYS A 27 5.414 1.561 6.414 1.00 0.00 H new ATOM 0 HE3 LYS A 27 6.400 2.557 5.362 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 5.412 3.887 7.155 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 4.806 4.391 5.651 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 3.851 3.426 6.671 1.00 0.00 H new ATOM 207 N LYS A 28 5.722 -0.824 -0.007 1.00 0.00 N ATOM 208 CA LYS A 28 6.745 -1.841 -0.398 1.00 0.00 C ATOM 209 C LYS A 28 7.775 -1.200 -1.328 1.00 0.00 C ATOM 210 O LYS A 28 8.968 -1.370 -1.161 1.00 0.00 O ATOM 211 CB LYS A 28 5.969 -2.942 -1.129 1.00 0.00 C ATOM 212 CG LYS A 28 6.699 -4.279 -0.970 1.00 0.00 C ATOM 213 CD LYS A 28 5.752 -5.311 -0.346 1.00 0.00 C ATOM 214 CE LYS A 28 5.968 -5.360 1.171 1.00 0.00 C ATOM 215 NZ LYS A 28 4.984 -4.394 1.742 1.00 0.00 N ATOM 0 H LYS A 28 4.858 -0.851 -0.549 1.00 0.00 H new ATOM 0 HA LYS A 28 7.284 -2.239 0.461 1.00 0.00 H new ATOM 0 HB2 LYS A 28 4.959 -3.018 -0.726 1.00 0.00 H new ATOM 0 HB3 LYS A 28 5.873 -2.692 -2.186 1.00 0.00 H new ATOM 0 HG2 LYS A 28 7.049 -4.631 -1.940 1.00 0.00 H new ATOM 0 HG3 LYS A 28 7.580 -4.151 -0.341 1.00 0.00 H new ATOM 0 HD2 LYS A 28 4.717 -5.050 -0.567 1.00 0.00 H new ATOM 0 HD3 LYS A 28 5.933 -6.294 -0.781 1.00 0.00 H new ATOM 0 HE2 LYS A 28 5.803 -6.365 1.559 1.00 0.00 H new ATOM 0 HE3 LYS A 28 6.989 -5.081 1.432 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 5.041 -4.413 2.780 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 5.201 -3.436 1.401 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 4.024 -4.659 1.443 1.00 0.00 H new