USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, rem=0, adj=2 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 -29:sc= -1.81! USER MOD Set 1.2: A 18 HIS : no HE2:sc= -14.6! C(o=-16!,f=-13!) USER MOD Single : A 21 ASN : amide:sc= 0.103 K(o=0.1,f=-2.8!) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 15 N TYR A 17 -10.534 -0.536 2.594 1.00 0.00 N ATOM 16 CA TYR A 17 -10.640 -0.391 1.102 1.00 0.00 C ATOM 17 C TYR A 17 -9.330 -0.876 0.441 1.00 0.00 C ATOM 18 O TYR A 17 -8.329 -1.139 1.110 1.00 0.00 O ATOM 19 CB TYR A 17 -10.891 1.140 0.929 1.00 0.00 C ATOM 20 CG TYR A 17 -10.651 1.655 -0.479 1.00 0.00 C ATOM 21 CD1 TYR A 17 -11.245 1.049 -1.589 1.00 0.00 C ATOM 22 CD2 TYR A 17 -9.838 2.782 -0.658 1.00 0.00 C ATOM 23 CE1 TYR A 17 -11.020 1.565 -2.866 1.00 0.00 C ATOM 24 CE2 TYR A 17 -9.624 3.305 -1.928 1.00 0.00 C ATOM 25 CZ TYR A 17 -10.214 2.696 -3.038 1.00 0.00 C ATOM 26 OH TYR A 17 -10.028 3.224 -4.299 1.00 0.00 O ATOM 0 HA TYR A 17 -11.425 -0.982 0.631 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -11.919 1.363 1.215 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -10.244 1.683 1.618 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -11.877 0.183 -1.459 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -9.374 3.248 0.198 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -11.470 1.089 -3.725 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -9.003 4.180 -2.056 1.00 0.00 H new ATOM 0 HH TYR A 17 -10.101 2.510 -4.967 1.00 0.00 H new ATOM 36 N HIS A 18 -9.296 -1.003 -0.862 1.00 0.00 N ATOM 37 CA HIS A 18 -8.026 -1.430 -1.501 1.00 0.00 C ATOM 38 C HIS A 18 -6.917 -0.549 -0.955 1.00 0.00 C ATOM 39 O HIS A 18 -5.797 -0.960 -0.879 1.00 0.00 O ATOM 40 CB HIS A 18 -8.223 -1.266 -3.011 1.00 0.00 C ATOM 41 CG HIS A 18 -7.680 0.061 -3.471 1.00 0.00 C ATOM 42 ND1 HIS A 18 -8.414 0.937 -4.267 1.00 0.00 N ATOM 43 CD2 HIS A 18 -6.495 0.698 -3.204 1.00 0.00 C ATOM 44 CE1 HIS A 18 -7.668 2.048 -4.438 1.00 0.00 C ATOM 45 NE2 HIS A 18 -6.512 1.928 -3.818 1.00 0.00 N ATOM 0 H HIS A 18 -10.077 -0.832 -1.495 1.00 0.00 H new ATOM 0 HA HIS A 18 -7.757 -2.466 -1.293 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -7.719 -2.075 -3.540 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -9.283 -1.337 -3.256 1.00 0.00 H new ATOM 0 HD1 HIS A 18 -9.344 0.769 -4.650 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -5.685 0.300 -2.611 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -7.976 2.915 -5.004 1.00 0.00 H new ATOM 53 N LEU A 19 -7.257 0.649 -0.531 1.00 0.00 N ATOM 54 CA LEU A 19 -6.259 1.564 0.090 1.00 0.00 C ATOM 55 C LEU A 19 -5.415 0.751 1.061 1.00 0.00 C ATOM 56 O LEU A 19 -4.213 0.870 1.134 1.00 0.00 O ATOM 57 CB LEU A 19 -7.127 2.518 0.885 1.00 0.00 C ATOM 58 CG LEU A 19 -6.741 3.968 0.624 1.00 0.00 C ATOM 59 CD1 LEU A 19 -6.602 4.200 -0.881 1.00 0.00 C ATOM 60 CD2 LEU A 19 -7.847 4.864 1.176 1.00 0.00 C ATOM 0 H LEU A 19 -8.201 1.031 -0.593 1.00 0.00 H new ATOM 0 HA LEU A 19 -5.601 2.060 -0.623 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -8.174 2.365 0.622 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -7.031 2.300 1.949 1.00 0.00 H new ATOM 0 HG LEU A 19 -5.791 4.197 1.107 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -6.326 5.238 -1.065 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -5.830 3.543 -1.281 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -7.551 3.985 -1.372 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -7.591 5.909 1.000 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -8.787 4.631 0.676 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -7.954 4.692 2.247 1.00 0.00 H new ATOM 72 N GLU A 20 -6.089 -0.105 1.781 1.00 0.00 N ATOM 73 CA GLU A 20 -5.431 -1.012 2.748 1.00 0.00 C ATOM 74 C GLU A 20 -4.423 -1.869 1.986 1.00 0.00 C ATOM 75 O GLU A 20 -3.273 -2.006 2.376 1.00 0.00 O ATOM 76 CB GLU A 20 -6.620 -1.807 3.326 1.00 0.00 C ATOM 77 CG GLU A 20 -6.800 -3.193 2.680 1.00 0.00 C ATOM 78 CD GLU A 20 -5.757 -4.180 3.224 1.00 0.00 C ATOM 79 OE1 GLU A 20 -5.569 -4.216 4.430 1.00 0.00 O ATOM 80 OE2 GLU A 20 -5.170 -4.890 2.424 1.00 0.00 O ATOM 0 H GLU A 20 -7.102 -0.211 1.732 1.00 0.00 H new ATOM 0 HA GLU A 20 -4.861 -0.536 3.546 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -6.478 -1.930 4.400 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -7.534 -1.229 3.190 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -7.804 -3.567 2.882 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -6.702 -3.112 1.597 1.00 0.00 H new ATOM 87 N ASN A 21 -4.834 -2.381 0.859 1.00 0.00 N ATOM 88 CA ASN A 21 -3.884 -3.169 0.013 1.00 0.00 C ATOM 89 C ASN A 21 -2.888 -2.188 -0.628 1.00 0.00 C ATOM 90 O ASN A 21 -1.728 -2.491 -0.814 1.00 0.00 O ATOM 91 CB ASN A 21 -4.748 -3.850 -1.053 1.00 0.00 C ATOM 92 CG ASN A 21 -4.093 -5.168 -1.475 1.00 0.00 C ATOM 93 OD1 ASN A 21 -3.279 -5.193 -2.376 1.00 0.00 O ATOM 94 ND2 ASN A 21 -4.414 -6.272 -0.856 1.00 0.00 N ATOM 0 H ASN A 21 -5.779 -2.291 0.486 1.00 0.00 H new ATOM 0 HA ASN A 21 -3.317 -3.910 0.576 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -5.748 -4.037 -0.661 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -4.862 -3.195 -1.917 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -3.981 -7.154 -1.129 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -5.098 -6.252 -0.099 1.00 0.00 H new ATOM 101 N GLU A 22 -3.357 -0.999 -0.931 1.00 0.00 N ATOM 102 CA GLU A 22 -2.504 0.069 -1.528 1.00 0.00 C ATOM 103 C GLU A 22 -1.373 0.406 -0.567 1.00 0.00 C ATOM 104 O GLU A 22 -0.235 0.519 -0.957 1.00 0.00 O ATOM 105 CB GLU A 22 -3.452 1.270 -1.678 1.00 0.00 C ATOM 106 CG GLU A 22 -3.224 2.005 -3.000 1.00 0.00 C ATOM 107 CD GLU A 22 -2.902 1.019 -4.130 1.00 0.00 C ATOM 108 OE1 GLU A 22 -3.799 0.300 -4.540 1.00 0.00 O ATOM 109 OE2 GLU A 22 -1.763 1.002 -4.567 1.00 0.00 O ATOM 0 H GLU A 22 -4.327 -0.721 -0.782 1.00 0.00 H new ATOM 0 HA GLU A 22 -2.052 -0.222 -2.476 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -4.485 0.928 -1.625 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -3.302 1.959 -0.847 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -4.113 2.581 -3.258 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -2.405 2.716 -2.888 1.00 0.00 H new ATOM 116 N VAL A 23 -1.688 0.551 0.695 1.00 0.00 N ATOM 117 CA VAL A 23 -0.630 0.858 1.703 1.00 0.00 C ATOM 118 C VAL A 23 0.474 -0.191 1.586 1.00 0.00 C ATOM 119 O VAL A 23 1.641 0.133 1.562 1.00 0.00 O ATOM 120 CB VAL A 23 -1.327 0.789 3.069 1.00 0.00 C ATOM 121 CG1 VAL A 23 -0.282 0.725 4.187 1.00 0.00 C ATOM 122 CG2 VAL A 23 -2.196 2.036 3.263 1.00 0.00 C ATOM 0 H VAL A 23 -2.633 0.470 1.071 1.00 0.00 H new ATOM 0 HA VAL A 23 -0.171 1.836 1.559 1.00 0.00 H new ATOM 0 HB VAL A 23 -1.950 -0.105 3.105 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -0.785 0.676 5.153 1.00 0.00 H new ATOM 0 HG12 VAL A 23 0.338 -0.162 4.055 1.00 0.00 H new ATOM 0 HG13 VAL A 23 0.346 1.615 4.149 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -2.691 1.987 4.233 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -1.569 2.927 3.220 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -2.947 2.082 2.474 1.00 0.00 H new ATOM 132 N ALA A 24 0.106 -1.443 1.470 1.00 0.00 N ATOM 133 CA ALA A 24 1.143 -2.509 1.301 1.00 0.00 C ATOM 134 C ALA A 24 1.827 -2.327 -0.064 1.00 0.00 C ATOM 135 O ALA A 24 3.032 -2.436 -0.187 1.00 0.00 O ATOM 136 CB ALA A 24 0.380 -3.835 1.356 1.00 0.00 C ATOM 0 H ALA A 24 -0.859 -1.772 1.485 1.00 0.00 H new ATOM 0 HA ALA A 24 1.917 -2.472 2.067 1.00 0.00 H new ATOM 0 HB1 ALA A 24 1.080 -4.663 1.238 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -0.128 -3.923 2.316 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -0.356 -3.865 0.552 1.00 0.00 H new ATOM 142 N ARG A 25 1.050 -2.025 -1.080 1.00 0.00 N ATOM 143 CA ARG A 25 1.611 -1.803 -2.454 1.00 0.00 C ATOM 144 C ARG A 25 2.575 -0.615 -2.453 1.00 0.00 C ATOM 145 O ARG A 25 3.644 -0.660 -3.032 1.00 0.00 O ATOM 146 CB ARG A 25 0.400 -1.446 -3.330 1.00 0.00 C ATOM 147 CG ARG A 25 -0.524 -2.654 -3.496 1.00 0.00 C ATOM 148 CD ARG A 25 -1.906 -2.175 -3.952 1.00 0.00 C ATOM 149 NE ARG A 25 -2.531 -3.354 -4.613 1.00 0.00 N ATOM 150 CZ ARG A 25 -3.232 -3.196 -5.705 1.00 0.00 C ATOM 151 NH1 ARG A 25 -4.467 -2.768 -5.632 1.00 0.00 N ATOM 152 NH2 ARG A 25 -2.698 -3.464 -6.868 1.00 0.00 N ATOM 0 H ARG A 25 0.037 -1.922 -1.014 1.00 0.00 H new ATOM 0 HA ARG A 25 2.153 -2.680 -2.807 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -0.150 -0.620 -2.879 1.00 0.00 H new ATOM 0 HB3 ARG A 25 0.740 -1.105 -4.308 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -0.107 -3.347 -4.227 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -0.607 -3.195 -2.554 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -2.504 -1.835 -3.106 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -1.824 -1.335 -4.642 1.00 0.00 H new ATOM 0 HE ARG A 25 -2.412 -4.285 -4.214 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -4.881 -2.558 -4.724 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -5.015 -2.644 -6.483 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -1.735 -3.796 -6.923 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -3.244 -3.341 -7.721 1.00 0.00 H new ATOM 166 N LEU A 26 2.170 0.454 -1.825 1.00 0.00 N ATOM 167 CA LEU A 26 3.001 1.689 -1.784 1.00 0.00 C ATOM 168 C LEU A 26 4.142 1.551 -0.767 1.00 0.00 C ATOM 169 O LEU A 26 5.241 2.006 -1.006 1.00 0.00 O ATOM 170 CB LEU A 26 2.005 2.786 -1.385 1.00 0.00 C ATOM 171 CG LEU A 26 0.956 2.933 -2.494 1.00 0.00 C ATOM 172 CD1 LEU A 26 -0.289 3.623 -1.939 1.00 0.00 C ATOM 173 CD2 LEU A 26 1.533 3.765 -3.642 1.00 0.00 C ATOM 0 H LEU A 26 1.281 0.524 -1.329 1.00 0.00 H new ATOM 0 HA LEU A 26 3.492 1.906 -2.733 1.00 0.00 H new ATOM 0 HB2 LEU A 26 1.522 2.532 -0.441 1.00 0.00 H new ATOM 0 HB3 LEU A 26 2.526 3.731 -1.232 1.00 0.00 H new ATOM 0 HG LEU A 26 0.685 1.944 -2.864 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -1.032 3.725 -2.730 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -0.704 3.026 -1.127 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -0.021 4.610 -1.563 1.00 0.00 H new ATOM 0 HD21 LEU A 26 0.785 3.868 -4.428 1.00 0.00 H new ATOM 0 HD22 LEU A 26 1.809 4.753 -3.273 1.00 0.00 H new ATOM 0 HD23 LEU A 26 2.416 3.268 -4.044 1.00 0.00 H new ATOM 185 N LYS A 27 3.902 0.911 0.351 1.00 0.00 N ATOM 186 CA LYS A 27 4.993 0.736 1.364 1.00 0.00 C ATOM 187 C LYS A 27 6.022 -0.306 0.883 1.00 0.00 C ATOM 188 O LYS A 27 7.055 -0.489 1.498 1.00 0.00 O ATOM 189 CB LYS A 27 4.291 0.251 2.635 1.00 0.00 C ATOM 190 CG LYS A 27 5.214 0.448 3.842 1.00 0.00 C ATOM 191 CD LYS A 27 5.139 -0.779 4.754 1.00 0.00 C ATOM 192 CE LYS A 27 6.213 -1.791 4.342 1.00 0.00 C ATOM 193 NZ LYS A 27 5.922 -3.015 5.142 1.00 0.00 N ATOM 0 H LYS A 27 3.003 0.503 0.607 1.00 0.00 H new ATOM 0 HA LYS A 27 5.542 1.663 1.531 1.00 0.00 H new ATOM 0 HB2 LYS A 27 3.362 0.802 2.782 1.00 0.00 H new ATOM 0 HB3 LYS A 27 4.025 -0.801 2.536 1.00 0.00 H new ATOM 0 HG2 LYS A 27 6.240 0.602 3.507 1.00 0.00 H new ATOM 0 HG3 LYS A 27 4.922 1.342 4.394 1.00 0.00 H new ATOM 0 HD2 LYS A 27 5.284 -0.482 5.793 1.00 0.00 H new ATOM 0 HD3 LYS A 27 4.151 -1.234 4.687 1.00 0.00 H new ATOM 0 HE2 LYS A 27 6.169 -1.999 3.273 1.00 0.00 H new ATOM 0 HE3 LYS A 27 7.213 -1.412 4.552 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 6.618 -3.753 4.913 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 5.978 -2.789 6.156 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 4.967 -3.358 4.916 1.00 0.00 H new ATOM 207 N LYS A 28 5.755 -0.977 -0.216 1.00 0.00 N ATOM 208 CA LYS A 28 6.724 -1.990 -0.740 1.00 0.00 C ATOM 209 C LYS A 28 7.721 -1.309 -1.680 1.00 0.00 C ATOM 210 O LYS A 28 8.885 -1.663 -1.727 1.00 0.00 O ATOM 211 CB LYS A 28 5.875 -3.011 -1.507 1.00 0.00 C ATOM 212 CG LYS A 28 6.101 -4.410 -0.926 1.00 0.00 C ATOM 213 CD LYS A 28 5.244 -4.591 0.330 1.00 0.00 C ATOM 214 CE LYS A 28 5.840 -5.700 1.204 1.00 0.00 C ATOM 215 NZ LYS A 28 5.183 -6.959 0.745 1.00 0.00 N ATOM 0 H LYS A 28 4.907 -0.865 -0.771 1.00 0.00 H new ATOM 0 HA LYS A 28 7.297 -2.465 0.056 1.00 0.00 H new ATOM 0 HB2 LYS A 28 4.820 -2.745 -1.440 1.00 0.00 H new ATOM 0 HB3 LYS A 28 6.140 -2.998 -2.564 1.00 0.00 H new ATOM 0 HG2 LYS A 28 5.844 -5.168 -1.666 1.00 0.00 H new ATOM 0 HG3 LYS A 28 7.154 -4.547 -0.682 1.00 0.00 H new ATOM 0 HD2 LYS A 28 5.200 -3.657 0.890 1.00 0.00 H new ATOM 0 HD3 LYS A 28 4.221 -4.844 0.051 1.00 0.00 H new ATOM 0 HE2 LYS A 28 6.922 -5.755 1.086 1.00 0.00 H new ATOM 0 HE3 LYS A 28 5.644 -5.516 2.260 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 5.543 -7.761 1.300 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 4.154 -6.882 0.876 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 5.393 -7.113 -0.262 1.00 0.00 H new