USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 110 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 16 LYS NZ :NH3+ 176:sc= 0.103 (180deg=0) USER MOD Set 1.2: A 19 GLN : amide:sc= 0.0978 K(o=0.2,f=-0.31) USER MOD Single : A 21 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 14 N ARG A 12 -2.129 -7.086 1.603 1.00 0.00 N ATOM 15 CA ARG A 12 -0.926 -7.459 2.399 1.00 0.00 C ATOM 16 C ARG A 12 0.271 -6.471 2.255 1.00 0.00 C ATOM 17 O ARG A 12 0.124 -5.262 2.449 1.00 0.00 O ATOM 18 CB ARG A 12 -0.630 -9.014 2.378 1.00 0.00 C ATOM 19 CG ARG A 12 -0.606 -9.780 1.027 1.00 0.00 C ATOM 20 CD ARG A 12 0.536 -9.423 0.057 1.00 0.00 C ATOM 21 NE ARG A 12 0.455 -10.206 -1.200 1.00 0.00 N ATOM 22 CZ ARG A 12 1.244 -10.001 -2.276 1.00 0.00 C ATOM 23 NH1 ARG A 12 2.201 -9.076 -2.332 1.00 0.00 N ATOM 24 NH2 ARG A 12 1.058 -10.764 -3.336 1.00 0.00 N ATOM 0 HA ARG A 12 -1.168 -7.298 3.449 1.00 0.00 H new ATOM 0 HB2 ARG A 12 0.338 -9.167 2.855 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -1.376 -9.495 3.011 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -0.552 -10.847 1.241 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -1.554 -9.605 0.518 1.00 0.00 H new ATOM 0 HD2 ARG A 12 0.497 -8.359 -0.175 1.00 0.00 H new ATOM 0 HD3 ARG A 12 1.495 -9.609 0.540 1.00 0.00 H new ATOM 0 HE ARG A 12 -0.243 -10.948 -1.255 1.00 0.00 H new ATOM 0 HH11 ARG A 12 2.372 -8.470 -1.529 1.00 0.00 H new ATOM 0 HH12 ARG A 12 2.762 -8.973 -3.177 1.00 0.00 H new ATOM 0 HH21 ARG A 12 0.335 -11.483 -3.326 1.00 0.00 H new ATOM 0 HH22 ARG A 12 1.637 -10.635 -4.165 1.00 0.00 H new ATOM 38 N ALA A 13 1.457 -7.026 2.005 1.00 0.00 N ATOM 39 CA ALA A 13 2.759 -6.341 2.036 1.00 0.00 C ATOM 40 C ALA A 13 3.027 -5.220 1.004 1.00 0.00 C ATOM 41 O ALA A 13 3.256 -4.066 1.375 1.00 0.00 O ATOM 42 CB ALA A 13 3.707 -7.523 1.728 1.00 0.00 C ATOM 0 H ALA A 13 1.545 -8.013 1.763 1.00 0.00 H new ATOM 0 HA ALA A 13 2.864 -5.804 2.979 1.00 0.00 H new ATOM 0 HB1 ALA A 13 4.738 -7.169 1.715 1.00 0.00 H new ATOM 0 HB2 ALA A 13 3.596 -8.288 2.496 1.00 0.00 H new ATOM 0 HB3 ALA A 13 3.457 -7.946 0.755 1.00 0.00 H new ATOM 48 N LEU A 14 2.965 -5.597 -0.284 1.00 0.00 N ATOM 49 CA LEU A 14 3.154 -4.674 -1.427 1.00 0.00 C ATOM 50 C LEU A 14 1.974 -3.708 -1.639 1.00 0.00 C ATOM 51 O LEU A 14 2.193 -2.543 -1.959 1.00 0.00 O ATOM 52 CB LEU A 14 3.473 -5.528 -2.699 1.00 0.00 C ATOM 53 CG LEU A 14 4.347 -4.876 -3.801 1.00 0.00 C ATOM 54 CD1 LEU A 14 3.624 -3.834 -4.675 1.00 0.00 C ATOM 55 CD2 LEU A 14 5.621 -4.284 -3.184 1.00 0.00 C ATOM 0 H LEU A 14 2.781 -6.559 -0.569 1.00 0.00 H new ATOM 0 HA LEU A 14 3.994 -4.015 -1.209 1.00 0.00 H new ATOM 0 HB2 LEU A 14 3.969 -6.442 -2.374 1.00 0.00 H new ATOM 0 HB3 LEU A 14 2.526 -5.823 -3.152 1.00 0.00 H new ATOM 0 HG LEU A 14 4.602 -5.683 -4.487 1.00 0.00 H new ATOM 0 HD11 LEU A 14 4.318 -3.436 -5.415 1.00 0.00 H new ATOM 0 HD12 LEU A 14 2.783 -4.306 -5.183 1.00 0.00 H new ATOM 0 HD13 LEU A 14 3.259 -3.022 -4.046 1.00 0.00 H new ATOM 0 HD21 LEU A 14 6.227 -3.829 -3.967 1.00 0.00 H new ATOM 0 HD22 LEU A 14 5.351 -3.527 -2.448 1.00 0.00 H new ATOM 0 HD23 LEU A 14 6.191 -5.075 -2.698 1.00 0.00 H new ATOM 67 N ILE A 15 0.755 -4.199 -1.362 1.00 0.00 N ATOM 68 CA ILE A 15 -0.447 -3.398 -1.083 1.00 0.00 C ATOM 69 C ILE A 15 -0.192 -2.274 -0.014 1.00 0.00 C ATOM 70 O ILE A 15 -0.597 -1.148 -0.252 1.00 0.00 O ATOM 71 CB ILE A 15 -1.592 -4.410 -0.711 1.00 0.00 C ATOM 72 CG1 ILE A 15 -1.910 -5.453 -1.850 1.00 0.00 C ATOM 73 CG2 ILE A 15 -2.898 -3.647 -0.343 1.00 0.00 C ATOM 74 CD1 ILE A 15 -1.133 -6.785 -1.767 1.00 0.00 C ATOM 0 H ILE A 15 0.573 -5.202 -1.325 1.00 0.00 H new ATOM 0 HA ILE A 15 -0.750 -2.827 -1.961 1.00 0.00 H new ATOM 0 HB ILE A 15 -1.221 -4.971 0.147 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -2.977 -5.673 -1.829 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -1.699 -4.989 -2.813 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -3.679 -4.364 -0.089 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -2.711 -2.996 0.511 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -3.220 -3.046 -1.193 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -1.426 -7.429 -2.596 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -0.063 -6.586 -1.823 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -1.361 -7.281 -0.824 1.00 0.00 H new ATOM 86 N LYS A 16 0.456 -2.541 1.127 1.00 0.00 N ATOM 87 CA LYS A 16 0.848 -1.485 2.108 1.00 0.00 C ATOM 88 C LYS A 16 2.043 -0.562 1.710 1.00 0.00 C ATOM 89 O LYS A 16 2.024 0.605 2.099 1.00 0.00 O ATOM 90 CB LYS A 16 0.830 -2.095 3.531 1.00 0.00 C ATOM 91 CG LYS A 16 -0.578 -2.199 4.200 1.00 0.00 C ATOM 92 CD LYS A 16 -1.836 -2.429 3.303 1.00 0.00 C ATOM 93 CE LYS A 16 -3.102 -2.675 4.145 1.00 0.00 C ATOM 94 NZ LYS A 16 -4.291 -2.877 3.300 1.00 0.00 N ATOM 0 H LYS A 16 0.728 -3.483 1.408 1.00 0.00 H new ATOM 0 HA LYS A 16 0.092 -0.700 2.097 1.00 0.00 H new ATOM 0 HB2 LYS A 16 1.266 -3.093 3.485 1.00 0.00 H new ATOM 0 HB3 LYS A 16 1.475 -1.495 4.173 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -0.538 -3.014 4.923 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -0.741 -1.281 4.764 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -1.989 -1.561 2.662 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -1.664 -3.283 2.648 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -2.953 -3.550 4.778 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -3.268 -1.826 4.808 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -5.109 -3.106 3.900 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -4.488 -2.008 2.764 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -4.117 -3.660 2.638 1.00 0.00 H new ATOM 108 N ARG A 17 3.052 -1.026 0.941 1.00 0.00 N ATOM 109 CA ARG A 17 4.029 -0.125 0.231 1.00 0.00 C ATOM 110 C ARG A 17 3.356 0.924 -0.747 1.00 0.00 C ATOM 111 O ARG A 17 3.498 2.147 -0.590 1.00 0.00 O ATOM 112 CB ARG A 17 5.083 -0.976 -0.555 1.00 0.00 C ATOM 113 CG ARG A 17 5.862 -2.105 0.158 1.00 0.00 C ATOM 114 CD ARG A 17 6.566 -1.707 1.460 1.00 0.00 C ATOM 115 NE ARG A 17 7.317 -2.851 2.040 1.00 0.00 N ATOM 116 CZ ARG A 17 6.844 -3.688 2.991 1.00 0.00 C ATOM 117 NH1 ARG A 17 5.645 -3.573 3.559 1.00 0.00 N ATOM 118 NH2 ARG A 17 7.618 -4.683 3.379 1.00 0.00 N ATOM 0 H ARG A 17 3.224 -2.019 0.786 1.00 0.00 H new ATOM 0 HA ARG A 17 4.514 0.455 1.016 1.00 0.00 H new ATOM 0 HB2 ARG A 17 4.567 -1.426 -1.403 1.00 0.00 H new ATOM 0 HB3 ARG A 17 5.819 -0.283 -0.961 1.00 0.00 H new ATOM 0 HG2 ARG A 17 5.169 -2.918 0.375 1.00 0.00 H new ATOM 0 HG3 ARG A 17 6.609 -2.498 -0.532 1.00 0.00 H new ATOM 0 HD2 ARG A 17 7.250 -0.880 1.268 1.00 0.00 H new ATOM 0 HD3 ARG A 17 5.829 -1.351 2.180 1.00 0.00 H new ATOM 0 HE ARG A 17 8.262 -3.018 1.694 1.00 0.00 H new ATOM 0 HH11 ARG A 17 5.020 -2.817 3.281 1.00 0.00 H new ATOM 0 HH12 ARG A 17 5.352 -4.241 4.272 1.00 0.00 H new ATOM 0 HH21 ARG A 17 8.542 -4.802 2.964 1.00 0.00 H new ATOM 0 HH22 ARG A 17 7.293 -5.333 4.094 1.00 0.00 H new ATOM 132 N ILE A 18 2.557 0.419 -1.712 1.00 0.00 N ATOM 133 CA ILE A 18 1.696 1.254 -2.600 1.00 0.00 C ATOM 134 C ILE A 18 0.668 2.121 -1.813 1.00 0.00 C ATOM 135 O ILE A 18 0.640 3.311 -2.090 1.00 0.00 O ATOM 136 CB ILE A 18 1.063 0.466 -3.806 1.00 0.00 C ATOM 137 CG1 ILE A 18 0.142 -0.712 -3.391 1.00 0.00 C ATOM 138 CG2 ILE A 18 2.141 0.013 -4.821 1.00 0.00 C ATOM 139 CD1 ILE A 18 -1.377 -0.399 -3.317 1.00 0.00 C ATOM 0 H ILE A 18 2.486 -0.580 -1.903 1.00 0.00 H new ATOM 0 HA ILE A 18 2.378 1.963 -3.069 1.00 0.00 H new ATOM 0 HB ILE A 18 0.406 1.183 -4.298 1.00 0.00 H new ATOM 0 HG12 ILE A 18 0.290 -1.528 -4.098 1.00 0.00 H new ATOM 0 HG13 ILE A 18 0.466 -1.073 -2.415 1.00 0.00 H new ATOM 0 HG21 ILE A 18 1.666 -0.528 -5.639 1.00 0.00 H new ATOM 0 HG22 ILE A 18 2.659 0.887 -5.216 1.00 0.00 H new ATOM 0 HG23 ILE A 18 2.858 -0.640 -4.323 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -1.919 -1.296 -3.018 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -1.551 0.391 -2.586 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -1.729 -0.072 -4.295 1.00 0.00 H new ATOM 151 N GLN A 19 -0.105 1.607 -0.826 1.00 0.00 N ATOM 152 CA GLN A 19 -1.039 2.448 -0.003 1.00 0.00 C ATOM 153 C GLN A 19 -0.355 3.504 0.918 1.00 0.00 C ATOM 154 O GLN A 19 -0.854 4.620 1.058 1.00 0.00 O ATOM 155 CB GLN A 19 -2.041 1.632 0.861 1.00 0.00 C ATOM 156 CG GLN A 19 -3.053 0.789 0.066 1.00 0.00 C ATOM 157 CD GLN A 19 -4.103 0.037 0.903 1.00 0.00 C ATOM 158 OE1 GLN A 19 -4.154 0.100 2.132 1.00 0.00 O ATOM 159 NE2 GLN A 19 -4.982 -0.695 0.238 1.00 0.00 N ATOM 0 H GLN A 19 -0.108 0.619 -0.573 1.00 0.00 H new ATOM 0 HA GLN A 19 -1.582 2.980 -0.784 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -1.476 0.970 1.517 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -2.590 2.322 1.502 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -3.574 1.444 -0.632 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -2.502 0.061 -0.530 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -4.938 -0.745 -0.780 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -5.704 -1.209 0.743 1.00 0.00 H new ATOM 168 N ALA A 20 0.825 3.189 1.471 1.00 0.00 N ATOM 169 CA ALA A 20 1.758 4.222 2.027 1.00 0.00 C ATOM 170 C ALA A 20 2.011 5.452 1.079 1.00 0.00 C ATOM 171 O ALA A 20 1.911 6.591 1.542 1.00 0.00 O ATOM 172 CB ALA A 20 3.081 3.548 2.449 1.00 0.00 C ATOM 0 H ALA A 20 1.170 2.233 1.553 1.00 0.00 H new ATOM 0 HA ALA A 20 1.265 4.651 2.900 1.00 0.00 H new ATOM 0 HB1 ALA A 20 3.759 4.299 2.853 1.00 0.00 H new ATOM 0 HB2 ALA A 20 2.879 2.795 3.210 1.00 0.00 H new ATOM 0 HB3 ALA A 20 3.540 3.074 1.582 1.00 0.00 H new ATOM 178 N MET A 21 2.234 5.224 -0.235 1.00 0.00 N ATOM 179 CA MET A 21 2.108 6.300 -1.275 1.00 0.00 C ATOM 180 C MET A 21 0.649 6.810 -1.677 1.00 0.00 C ATOM 181 O MET A 21 0.447 8.018 -1.821 1.00 0.00 O ATOM 182 CB MET A 21 2.856 5.856 -2.571 1.00 0.00 C ATOM 183 CG MET A 21 4.349 5.502 -2.434 1.00 0.00 C ATOM 184 SD MET A 21 5.291 6.959 -1.933 1.00 0.00 S ATOM 185 CE MET A 21 6.939 6.246 -1.775 1.00 0.00 C ATOM 0 H MET A 21 2.501 4.314 -0.611 1.00 0.00 H new ATOM 0 HA MET A 21 2.552 7.164 -0.781 1.00 0.00 H new ATOM 0 HB2 MET A 21 2.339 4.988 -2.979 1.00 0.00 H new ATOM 0 HB3 MET A 21 2.764 6.656 -3.305 1.00 0.00 H new ATOM 0 HG2 MET A 21 4.476 4.707 -1.699 1.00 0.00 H new ATOM 0 HG3 MET A 21 4.729 5.123 -3.383 1.00 0.00 H new ATOM 0 HE1 MET A 21 7.643 7.020 -1.470 1.00 0.00 H new ATOM 0 HE2 MET A 21 6.923 5.455 -1.026 1.00 0.00 H new ATOM 0 HE3 MET A 21 7.249 5.831 -2.734 1.00 0.00 H new ATOM 195 N ILE A 22 -0.311 5.892 -1.925 1.00 0.00 N ATOM 196 CA ILE A 22 -1.666 6.170 -2.526 1.00 0.00 C ATOM 197 C ILE A 22 -2.782 6.851 -1.637 1.00 0.00 C ATOM 198 O ILE A 22 -3.068 8.024 -1.904 1.00 0.00 O ATOM 199 CB ILE A 22 -1.923 4.924 -3.496 1.00 0.00 C ATOM 200 CG1 ILE A 22 -1.014 4.997 -4.782 1.00 0.00 C ATOM 201 CG2 ILE A 22 -3.350 4.548 -3.978 1.00 0.00 C ATOM 202 CD1 ILE A 22 -0.378 3.667 -5.189 1.00 0.00 C ATOM 0 H ILE A 22 -0.176 4.904 -1.712 1.00 0.00 H new ATOM 0 HA ILE A 22 -1.720 7.076 -3.129 1.00 0.00 H new ATOM 0 HB ILE A 22 -1.676 4.132 -2.789 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -1.613 5.368 -5.614 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -0.222 5.726 -4.610 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -3.296 3.673 -4.626 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -3.978 4.323 -3.116 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -3.779 5.384 -4.531 1.00 0.00 H new ATOM 0 HD11 ILE A 22 0.229 3.812 -6.082 1.00 0.00 H new ATOM 0 HD12 ILE A 22 0.252 3.302 -4.378 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -1.161 2.938 -5.397 1.00 0.00 H new