USER MOD reduce.3.24.130724 H: found=0, std=0, add=86, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 87 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 Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 THR OG1 : rot 66:sc= 0.802 USER MOD ----------------------------------------------------------------- ATOM 29 N LEU A 3 -17.693 -0.047 -0.775 1.00 25.00 N ATOM 30 CA LEU A 3 -17.503 -1.510 -0.772 1.00 25.00 C ATOM 31 C LEU A 3 -18.255 -2.137 -1.927 1.00 25.00 C ATOM 32 O LEU A 3 -17.697 -2.958 -2.658 1.00 25.00 O ATOM 33 CB LEU A 3 -17.979 -2.111 0.548 1.00 25.00 C ATOM 34 CG LEU A 3 -17.155 -1.847 1.805 1.00 25.00 C ATOM 35 CD1 LEU A 3 -17.857 -2.510 2.979 1.00 25.00 C ATOM 36 CD2 LEU A 3 -15.731 -2.397 1.712 1.00 25.00 C ATOM 0 HA LEU A 3 -16.439 -1.719 -0.885 1.00 25.00 H new ATOM 0 HB2 LEU A 3 -18.990 -1.749 0.732 1.00 25.00 H new ATOM 0 HB3 LEU A 3 -18.046 -3.191 0.416 1.00 25.00 H new ATOM 0 HG LEU A 3 -17.076 -0.767 1.930 1.00 25.00 H new ATOM 0 HD11 LEU A 3 -17.286 -2.335 3.891 1.00 25.00 H new ATOM 0 HD12 LEU A 3 -18.856 -2.089 3.090 1.00 25.00 H new ATOM 0 HD13 LEU A 3 -17.933 -3.582 2.799 1.00 25.00 H new ATOM 0 HD21 LEU A 3 -15.195 -2.178 2.636 1.00 25.00 H new ATOM 0 HD22 LEU A 3 -15.767 -3.476 1.560 1.00 25.00 H new ATOM 0 HD23 LEU A 3 -15.215 -1.930 0.874 1.00 25.00 H new ATOM 48 N LYS A 4 -19.485 -1.698 -2.158 1.00 25.00 N ATOM 49 CA LYS A 4 -20.272 -2.189 -3.306 1.00 25.00 C ATOM 50 C LYS A 4 -19.631 -1.757 -4.632 1.00 25.00 C ATOM 51 O LYS A 4 -19.637 -2.491 -5.627 1.00 25.00 O ATOM 52 CB LYS A 4 -21.721 -1.672 -3.206 1.00 25.00 C ATOM 53 CG LYS A 4 -22.640 -2.095 -4.327 1.00 25.00 C ATOM 54 CD LYS A 4 -22.913 -3.608 -4.355 1.00 25.00 C ATOM 55 CE LYS A 4 -23.894 -3.933 -5.482 1.00 25.00 C ATOM 56 NZ LYS A 4 -24.247 -5.378 -5.557 1.00 25.00 N ATOM 0 H LYS A 4 -19.965 -1.010 -1.578 1.00 25.00 H new ATOM 0 HA LYS A 4 -20.285 -3.279 -3.282 1.00 25.00 H new ATOM 0 HB2 LYS A 4 -22.146 -2.014 -2.262 1.00 25.00 H new ATOM 0 HB3 LYS A 4 -21.698 -0.583 -3.169 1.00 25.00 H new ATOM 0 HG2 LYS A 4 -23.587 -1.564 -4.230 1.00 25.00 H new ATOM 0 HG3 LYS A 4 -22.202 -1.795 -5.279 1.00 25.00 H new ATOM 0 HD2 LYS A 4 -21.981 -4.153 -4.503 1.00 25.00 H new ATOM 0 HD3 LYS A 4 -23.323 -3.931 -3.398 1.00 25.00 H new ATOM 0 HE2 LYS A 4 -24.804 -3.350 -5.341 1.00 25.00 H new ATOM 0 HE3 LYS A 4 -23.461 -3.622 -6.433 1.00 25.00 H new ATOM 0 HZ1 LYS A 4 -24.914 -5.532 -6.340 1.00 25.00 H new ATOM 0 HZ2 LYS A 4 -23.386 -5.938 -5.720 1.00 25.00 H new ATOM 0 HZ3 LYS A 4 -24.688 -5.674 -4.663 1.00 25.00 H new ATOM 70 N TRP A 5 -19.035 -0.556 -4.647 1.00 25.00 N ATOM 71 CA TRP A 5 -18.376 -0.057 -5.862 1.00 25.00 C ATOM 72 C TRP A 5 -17.222 -0.988 -6.235 1.00 25.00 C ATOM 73 O TRP A 5 -17.121 -1.411 -7.387 1.00 25.00 O ATOM 74 CB TRP A 5 -17.872 1.384 -5.645 1.00 25.00 C ATOM 75 CG TRP A 5 -17.397 1.998 -6.952 1.00 25.00 C ATOM 76 CD1 TRP A 5 -18.140 2.356 -8.026 1.00 25.00 C ATOM 77 CD2 TRP A 5 -16.046 2.340 -7.294 1.00 25.00 C ATOM 78 NE1 TRP A 5 -17.372 2.845 -9.036 1.00 25.00 N ATOM 79 CE2 TRP A 5 -16.066 2.843 -8.623 1.00 25.00 C ATOM 80 CE3 TRP A 5 -14.808 2.216 -6.618 1.00 25.00 C ATOM 81 CZ2 TRP A 5 -14.900 3.282 -9.286 1.00 25.00 C ATOM 82 CZ3 TRP A 5 -13.637 2.649 -7.270 1.00 25.00 C ATOM 83 CH2 TRP A 5 -13.694 3.171 -8.596 1.00 25.00 C ATOM 0 H TRP A 5 -18.995 0.077 -3.848 1.00 25.00 H new ATOM 0 HA TRP A 5 -19.094 -0.041 -6.682 1.00 25.00 H new ATOM 0 HB2 TRP A 5 -18.671 1.993 -5.222 1.00 25.00 H new ATOM 0 HB3 TRP A 5 -17.056 1.383 -4.922 1.00 25.00 H new ATOM 0 HD1 TRP A 5 -19.215 2.264 -8.075 1.00 25.00 H new ATOM 0 HE1 TRP A 5 -17.710 3.159 -9.945 1.00 25.00 H new ATOM 0 HE3 TRP A 5 -14.763 1.798 -5.623 1.00 25.00 H new ATOM 0 HZ2 TRP A 5 -14.940 3.687 -10.286 1.00 25.00 H new ATOM 0 HZ3 TRP A 5 -12.687 2.585 -6.761 1.00 25.00 H new ATOM 0 HH2 TRP A 5 -12.781 3.488 -9.077 1.00 25.00 H new ATOM 94 N ILE A 6 -16.403 -1.370 -5.261 1.00 25.00 N ATOM 95 CA ILE A 6 -15.306 -2.323 -5.557 1.00 25.00 C ATOM 96 C ILE A 6 -15.852 -3.707 -5.954 1.00 25.00 C ATOM 97 O ILE A 6 -15.344 -4.300 -6.917 1.00 25.00 O ATOM 98 CB ILE A 6 -14.301 -2.435 -4.338 1.00 25.00 C ATOM 99 CG1 ILE A 6 -13.600 -1.080 -4.071 1.00 25.00 C ATOM 100 CG2 ILE A 6 -13.235 -3.506 -4.623 1.00 25.00 C ATOM 101 CD1 ILE A 6 -12.836 -0.424 -5.237 1.00 25.00 C ATOM 0 H ILE A 6 -16.461 -1.057 -4.292 1.00 25.00 H new ATOM 0 HA ILE A 6 -14.754 -1.931 -6.411 1.00 25.00 H new ATOM 0 HB ILE A 6 -14.877 -2.716 -3.456 1.00 25.00 H new ATOM 0 HG12 ILE A 6 -14.356 -0.374 -3.727 1.00 25.00 H new ATOM 0 HG13 ILE A 6 -12.899 -1.222 -3.249 1.00 25.00 H new ATOM 0 HG21 ILE A 6 -12.551 -3.573 -3.777 1.00 25.00 H new ATOM 0 HG22 ILE A 6 -13.720 -4.471 -4.774 1.00 25.00 H new ATOM 0 HG23 ILE A 6 -12.678 -3.235 -5.520 1.00 25.00 H new ATOM 0 HD11 ILE A 6 -12.399 0.516 -4.902 1.00 25.00 H new ATOM 0 HD12 ILE A 6 -12.044 -1.092 -5.575 1.00 25.00 H new ATOM 0 HD13 ILE A 6 -13.524 -0.231 -6.060 1.00 25.00 H new ATOM 113 N LYS A 7 -16.879 -4.175 -5.275 1.00 25.00 N ATOM 114 CA LYS A 7 -17.498 -5.476 -5.641 1.00 25.00 C ATOM 115 C LYS A 7 -17.998 -5.527 -7.075 1.00 25.00 C ATOM 116 O LYS A 7 -17.935 -6.564 -7.721 1.00 25.00 O ATOM 117 CB LYS A 7 -18.647 -5.814 -4.667 1.00 25.00 C ATOM 118 CG LYS A 7 -18.234 -6.132 -3.244 1.00 25.00 C ATOM 119 CD LYS A 7 -19.425 -6.012 -2.284 1.00 25.00 C ATOM 120 CE LYS A 7 -19.021 -6.202 -0.826 1.00 25.00 C ATOM 121 NZ LYS A 7 -18.839 -7.626 -0.478 1.00 25.00 N ATOM 0 H LYS A 7 -17.310 -3.702 -4.481 1.00 25.00 H new ATOM 0 HA LYS A 7 -16.709 -6.224 -5.561 1.00 25.00 H new ATOM 0 HB2 LYS A 7 -19.339 -4.972 -4.645 1.00 25.00 H new ATOM 0 HB3 LYS A 7 -19.196 -6.667 -5.065 1.00 25.00 H new ATOM 0 HG2 LYS A 7 -17.826 -7.141 -3.197 1.00 25.00 H new ATOM 0 HG3 LYS A 7 -17.441 -5.453 -2.932 1.00 25.00 H new ATOM 0 HD2 LYS A 7 -19.888 -5.032 -2.405 1.00 25.00 H new ATOM 0 HD3 LYS A 7 -20.177 -6.755 -2.549 1.00 25.00 H new ATOM 0 HE2 LYS A 7 -18.094 -5.662 -0.634 1.00 25.00 H new ATOM 0 HE3 LYS A 7 -19.783 -5.766 -0.180 1.00 25.00 H new ATOM 0 HZ1 LYS A 7 -18.565 -7.707 0.522 1.00 25.00 H new ATOM 0 HZ2 LYS A 7 -19.730 -8.138 -0.635 1.00 25.00 H new ATOM 0 HZ3 LYS A 7 -18.093 -8.037 -1.075 1.00 25.00 H new ATOM 135 N THR A 8 -18.509 -4.399 -7.583 1.00 25.00 N ATOM 136 CA THR A 8 -18.989 -4.307 -8.958 1.00 25.00 C ATOM 137 C THR A 8 -17.827 -4.529 -9.933 1.00 25.00 C ATOM 138 O THR A 8 -17.933 -5.202 -10.971 1.00 25.00 O ATOM 139 CB THR A 8 -19.621 -2.947 -9.237 1.00 25.00 C ATOM 140 OG1 THR A 8 -20.694 -2.700 -8.304 1.00 25.00 O ATOM 141 CG2 THR A 8 -20.248 -2.885 -10.669 1.00 25.00 C ATOM 0 H THR A 8 -18.599 -3.532 -7.053 1.00 25.00 H new ATOM 0 HA THR A 8 -19.747 -5.078 -9.097 1.00 25.00 H new ATOM 0 HB THR A 8 -18.827 -2.206 -9.143 1.00 25.00 H new ATOM 0 HG1 THR A 8 -20.328 -2.616 -7.399 1.00 25.00 H new ATOM 0 HG21 THR A 8 -20.688 -1.901 -10.831 1.00 25.00 H new ATOM 0 HG22 THR A 8 -19.472 -3.062 -11.414 1.00 25.00 H new ATOM 0 HG23 THR A 8 -21.021 -3.648 -10.761 1.00 25.00 H new ATOM 149 N LEU A 9 -16.689 -3.896 -9.607 1.00 25.00 N ATOM 150 CA LEU A 9 -15.457 -4.028 -10.392 1.00 25.00 C ATOM 151 C LEU A 9 -14.991 -5.470 -10.353 1.00 25.00 C ATOM 152 O LEU A 9 -14.751 -6.062 -11.401 1.00 25.00 O ATOM 153 CB LEU A 9 -14.335 -3.075 -9.902 1.00 25.00 C ATOM 154 CG LEU A 9 -14.652 -1.560 -9.962 1.00 25.00 C ATOM 155 CD1 LEU A 9 -13.574 -0.815 -9.216 1.00 25.00 C ATOM 156 CD2 LEU A 9 -14.803 -1.033 -11.376 1.00 25.00 C ATOM 0 H LEU A 9 -16.600 -3.283 -8.797 1.00 25.00 H new ATOM 0 HA LEU A 9 -15.680 -3.739 -11.419 1.00 25.00 H new ATOM 0 HB2 LEU A 9 -14.091 -3.334 -8.872 1.00 25.00 H new ATOM 0 HB3 LEU A 9 -13.442 -3.262 -10.498 1.00 25.00 H new ATOM 0 HG LEU A 9 -15.621 -1.399 -9.490 1.00 25.00 H new ATOM 0 HD11 LEU A 9 -13.782 0.255 -9.248 1.00 25.00 H new ATOM 0 HD12 LEU A 9 -13.552 -1.149 -8.179 1.00 25.00 H new ATOM 0 HD13 LEU A 9 -12.608 -1.011 -9.681 1.00 25.00 H new ATOM 0 HD21 LEU A 9 -15.024 0.034 -11.345 1.00 25.00 H new ATOM 0 HD22 LEU A 9 -13.876 -1.196 -11.926 1.00 25.00 H new ATOM 0 HD23 LEU A 9 -15.618 -1.558 -11.875 1.00 25.00 H new ATOM 168 N LEU A 10 -14.915 -6.041 -9.146 1.00 25.00 N ATOM 169 CA LEU A 10 -14.464 -7.438 -8.986 1.00 25.00 C ATOM 170 C LEU A 10 -15.408 -8.410 -9.705 1.00 25.00 C ATOM 171 O LEU A 10 -15.009 -9.308 -10.431 1.00 25.00 O ATOM 172 CB LEU A 10 -14.395 -7.803 -7.507 1.00 25.00 C ATOM 173 CG LEU A 10 -13.436 -7.022 -6.582 1.00 25.00 C ATOM 174 CD1 LEU A 10 -13.641 -7.487 -5.122 1.00 25.00 C ATOM 175 CD2 LEU A 10 -11.969 -7.179 -6.899 1.00 25.00 C ATOM 0 H LEU A 10 -15.155 -5.570 -8.274 1.00 25.00 H new ATOM 0 HA LEU A 10 -13.472 -7.521 -9.431 1.00 25.00 H new ATOM 0 HB2 LEU A 10 -15.400 -7.703 -7.097 1.00 25.00 H new ATOM 0 HB3 LEU A 10 -14.128 -8.858 -7.442 1.00 25.00 H new ATOM 0 HG LEU A 10 -13.688 -5.973 -6.738 1.00 25.00 H new ATOM 0 HD11 LEU A 10 -12.965 -6.937 -4.467 1.00 25.00 H new ATOM 0 HD12 LEU A 10 -14.672 -7.298 -4.821 1.00 25.00 H new ATOM 0 HD13 LEU A 10 -13.431 -8.554 -5.047 1.00 25.00 H new ATOM 0 HD21 LEU A 10 -11.380 -6.593 -6.194 1.00 25.00 H new ATOM 0 HD22 LEU A 10 -11.690 -8.230 -6.819 1.00 25.00 H new ATOM 0 HD23 LEU A 10 -11.776 -6.828 -7.913 1.00 25.00 H new