USER MOD reduce.3.24.130724 H: found=0, std=0, add=88, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 89 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 ----------------------------------------------------------------- ATOM 29 N LEU A 3 16.704 -3.874 5.352 1.00 25.00 N ATOM 30 CA LEU A 3 17.318 -4.117 4.045 1.00 25.00 C ATOM 31 C LEU A 3 17.622 -5.597 3.876 1.00 25.00 C ATOM 32 O LEU A 3 17.387 -6.169 2.803 1.00 25.00 O ATOM 33 CB LEU A 3 18.605 -3.292 3.879 1.00 25.00 C ATOM 34 CG LEU A 3 19.225 -3.334 2.471 1.00 25.00 C ATOM 35 CD1 LEU A 3 18.297 -2.693 1.420 1.00 25.00 C ATOM 36 CD2 LEU A 3 20.561 -2.614 2.491 1.00 25.00 C ATOM 0 HA LEU A 3 16.612 -3.807 3.275 1.00 25.00 H new ATOM 0 HB2 LEU A 3 18.390 -2.254 4.134 1.00 25.00 H new ATOM 0 HB3 LEU A 3 19.344 -3.650 4.596 1.00 25.00 H new ATOM 0 HG LEU A 3 19.367 -4.378 2.191 1.00 25.00 H new ATOM 0 HD11 LEU A 3 18.770 -2.742 0.439 1.00 25.00 H new ATOM 0 HD12 LEU A 3 17.350 -3.232 1.394 1.00 25.00 H new ATOM 0 HD13 LEU A 3 18.114 -1.651 1.683 1.00 25.00 H new ATOM 0 HD21 LEU A 3 21.004 -2.641 1.495 1.00 25.00 H new ATOM 0 HD22 LEU A 3 20.411 -1.578 2.793 1.00 25.00 H new ATOM 0 HD23 LEU A 3 21.229 -3.105 3.199 1.00 25.00 H new ATOM 48 N LYS A 4 18.090 -6.241 4.940 1.00 25.00 N ATOM 49 CA LYS A 4 18.356 -7.672 4.894 1.00 25.00 C ATOM 50 C LYS A 4 17.078 -8.447 4.622 1.00 25.00 C ATOM 51 O LYS A 4 17.099 -9.390 3.854 1.00 25.00 O ATOM 52 CB LYS A 4 19.002 -8.161 6.202 1.00 25.00 C ATOM 53 CG LYS A 4 20.470 -7.769 6.329 1.00 25.00 C ATOM 54 CD LYS A 4 21.088 -8.230 7.642 1.00 25.00 C ATOM 55 CE LYS A 4 22.569 -7.838 7.715 1.00 25.00 C ATOM 56 NZ LYS A 4 23.136 -8.000 9.095 1.00 25.00 N ATOM 0 H LYS A 4 18.291 -5.799 5.837 1.00 25.00 H new ATOM 0 HA LYS A 4 19.057 -7.851 4.079 1.00 25.00 H new ATOM 0 HB2 LYS A 4 18.449 -7.753 7.048 1.00 25.00 H new ATOM 0 HB3 LYS A 4 18.916 -9.246 6.259 1.00 25.00 H new ATOM 0 HG2 LYS A 4 21.030 -8.198 5.498 1.00 25.00 H new ATOM 0 HG3 LYS A 4 20.561 -6.686 6.249 1.00 25.00 H new ATOM 0 HD2 LYS A 4 20.548 -7.786 8.479 1.00 25.00 H new ATOM 0 HD3 LYS A 4 20.988 -9.311 7.736 1.00 25.00 H new ATOM 0 HE2 LYS A 4 23.139 -8.451 7.017 1.00 25.00 H new ATOM 0 HE3 LYS A 4 22.684 -6.802 7.397 1.00 25.00 H new ATOM 0 HZ1 LYS A 4 24.138 -7.723 9.093 1.00 25.00 H new ATOM 0 HZ2 LYS A 4 22.611 -7.396 9.759 1.00 25.00 H new ATOM 0 HZ3 LYS A 4 23.052 -8.994 9.390 1.00 25.00 H new ATOM 70 N PHE A 5 15.963 -8.039 5.215 1.00 25.00 N ATOM 71 CA PHE A 5 14.690 -8.729 4.987 1.00 25.00 C ATOM 72 C PHE A 5 14.211 -8.571 3.536 1.00 25.00 C ATOM 73 O PHE A 5 13.694 -9.512 2.957 1.00 25.00 O ATOM 74 CB PHE A 5 13.616 -8.223 5.947 1.00 25.00 C ATOM 75 CG PHE A 5 12.497 -9.208 6.173 1.00 25.00 C ATOM 76 CD1 PHE A 5 11.472 -9.386 5.225 1.00 25.00 C ATOM 77 CD2 PHE A 5 12.479 -9.981 7.343 1.00 25.00 C ATOM 78 CE1 PHE A 5 10.430 -10.325 5.452 1.00 25.00 C ATOM 79 CE2 PHE A 5 11.452 -10.920 7.576 1.00 25.00 C ATOM 80 CZ PHE A 5 10.425 -11.094 6.631 1.00 25.00 C ATOM 0 H PHE A 5 15.909 -7.244 5.851 1.00 25.00 H new ATOM 0 HA PHE A 5 14.862 -9.789 5.175 1.00 25.00 H new ATOM 0 HB2 PHE A 5 14.079 -7.986 6.905 1.00 25.00 H new ATOM 0 HB3 PHE A 5 13.199 -7.295 5.556 1.00 25.00 H new ATOM 0 HD1 PHE A 5 11.478 -8.803 4.316 1.00 25.00 H new ATOM 0 HD2 PHE A 5 13.262 -9.856 8.076 1.00 25.00 H new ATOM 0 HE1 PHE A 5 9.644 -10.448 4.722 1.00 25.00 H new ATOM 0 HE2 PHE A 5 11.455 -11.507 8.483 1.00 25.00 H new ATOM 0 HZ PHE A 5 9.638 -11.812 6.809 1.00 25.00 H new ATOM 90 N ILE A 6 14.428 -7.400 2.948 1.00 25.00 N ATOM 91 CA ILE A 6 14.055 -7.168 1.545 1.00 25.00 C ATOM 92 C ILE A 6 14.926 -8.045 0.645 1.00 25.00 C ATOM 93 O ILE A 6 14.424 -8.744 -0.233 1.00 25.00 O ATOM 94 CB ILE A 6 14.222 -5.678 1.151 1.00 25.00 C ATOM 95 CG1 ILE A 6 13.229 -4.833 1.962 1.00 25.00 C ATOM 96 CG2 ILE A 6 13.979 -5.468 -0.371 1.00 25.00 C ATOM 97 CD1 ILE A 6 13.468 -3.339 1.894 1.00 25.00 C ATOM 0 H ILE A 6 14.856 -6.598 3.411 1.00 25.00 H new ATOM 0 HA ILE A 6 13.004 -7.427 1.419 1.00 25.00 H new ATOM 0 HB ILE A 6 15.244 -5.369 1.371 1.00 25.00 H new ATOM 0 HG12 ILE A 6 12.220 -5.043 1.607 1.00 25.00 H new ATOM 0 HG13 ILE A 6 13.272 -5.147 3.005 1.00 25.00 H new ATOM 0 HG21 ILE A 6 14.103 -4.413 -0.617 1.00 25.00 H new ATOM 0 HG22 ILE A 6 14.696 -6.060 -0.939 1.00 25.00 H new ATOM 0 HG23 ILE A 6 12.967 -5.783 -0.625 1.00 25.00 H new ATOM 0 HD11 ILE A 6 12.720 -2.823 2.496 1.00 25.00 H new ATOM 0 HD12 ILE A 6 14.462 -3.112 2.278 1.00 25.00 H new ATOM 0 HD13 ILE A 6 13.394 -3.005 0.859 1.00 25.00 H new ATOM 109 N LYS A 7 16.226 -8.077 0.904 1.00 25.00 N ATOM 110 CA LYS A 7 17.122 -8.929 0.119 1.00 25.00 C ATOM 111 C LYS A 7 16.755 -10.394 0.315 1.00 25.00 C ATOM 112 O LYS A 7 16.855 -11.192 -0.608 1.00 25.00 O ATOM 113 CB LYS A 7 18.576 -8.700 0.510 1.00 25.00 C ATOM 114 CG LYS A 7 19.137 -7.355 0.052 1.00 25.00 C ATOM 115 CD LYS A 7 20.618 -7.285 0.338 1.00 25.00 C ATOM 116 CE LYS A 7 21.211 -5.956 -0.110 1.00 25.00 C ATOM 117 NZ LYS A 7 22.664 -5.870 0.259 1.00 25.00 N ATOM 0 H LYS A 7 16.682 -7.535 1.638 1.00 25.00 H new ATOM 0 HA LYS A 7 17.006 -8.667 -0.933 1.00 25.00 H new ATOM 0 HB2 LYS A 7 18.665 -8.769 1.594 1.00 25.00 H new ATOM 0 HB3 LYS A 7 19.185 -9.499 0.088 1.00 25.00 H new ATOM 0 HG2 LYS A 7 18.958 -7.222 -1.015 1.00 25.00 H new ATOM 0 HG3 LYS A 7 18.621 -6.543 0.565 1.00 25.00 H new ATOM 0 HD2 LYS A 7 20.790 -7.420 1.406 1.00 25.00 H new ATOM 0 HD3 LYS A 7 21.127 -8.102 -0.173 1.00 25.00 H new ATOM 0 HE2 LYS A 7 21.098 -5.847 -1.189 1.00 25.00 H new ATOM 0 HE3 LYS A 7 20.664 -5.134 0.352 1.00 25.00 H new ATOM 0 HZ1 LYS A 7 23.049 -4.956 -0.056 1.00 25.00 H new ATOM 0 HZ2 LYS A 7 22.766 -5.952 1.291 1.00 25.00 H new ATOM 0 HZ3 LYS A 7 23.186 -6.642 -0.202 1.00 25.00 H new ATOM 131 N TRP A 8 16.316 -10.752 1.513 1.00 25.00 N ATOM 132 CA TRP A 8 15.880 -12.109 1.812 1.00 25.00 C ATOM 133 C TRP A 8 14.629 -12.476 1.002 1.00 25.00 C ATOM 134 O TRP A 8 14.536 -13.581 0.473 1.00 25.00 O ATOM 135 CB TRP A 8 15.625 -12.238 3.322 1.00 25.00 C ATOM 136 CG TRP A 8 14.428 -13.054 3.689 1.00 25.00 C ATOM 137 CD1 TRP A 8 13.166 -12.607 3.947 1.00 25.00 C ATOM 138 CD2 TRP A 8 14.365 -14.481 3.851 1.00 25.00 C ATOM 139 NE1 TRP A 8 12.324 -13.630 4.255 1.00 25.00 N ATOM 140 CE2 TRP A 8 13.020 -14.806 4.210 1.00 25.00 C ATOM 141 CE3 TRP A 8 15.308 -15.528 3.721 1.00 25.00 C ATOM 142 CZ2 TRP A 8 12.597 -16.131 4.450 1.00 25.00 C ATOM 143 CZ3 TRP A 8 14.883 -16.866 3.981 1.00 25.00 C ATOM 144 CH2 TRP A 8 13.528 -17.146 4.351 1.00 25.00 C ATOM 0 H TRP A 8 16.252 -10.111 2.304 1.00 25.00 H new ATOM 0 HA TRP A 8 16.664 -12.809 1.525 1.00 25.00 H new ATOM 0 HB2 TRP A 8 16.505 -12.680 3.788 1.00 25.00 H new ATOM 0 HB3 TRP A 8 15.509 -11.239 3.743 1.00 25.00 H new ATOM 0 HD1 TRP A 8 12.871 -11.569 3.911 1.00 25.00 H new ATOM 0 HE1 TRP A 8 11.334 -13.535 4.483 1.00 25.00 H new ATOM 0 HE3 TRP A 8 16.327 -15.319 3.431 1.00 25.00 H new ATOM 0 HZ2 TRP A 8 11.570 -16.346 4.705 1.00 25.00 H new ATOM 0 HZ3 TRP A 8 15.592 -17.677 3.898 1.00 25.00 H new ATOM 0 HH2 TRP A 8 13.231 -18.164 4.555 1.00 25.00 H new ATOM 155 N LEU A 9 13.681 -11.552 0.890 1.00 25.00 N ATOM 156 CA LEU A 9 12.443 -11.803 0.141 1.00 25.00 C ATOM 157 C LEU A 9 12.707 -11.884 -1.357 1.00 25.00 C ATOM 158 O LEU A 9 12.044 -12.642 -2.068 1.00 25.00 O ATOM 159 CB LEU A 9 11.417 -10.696 0.404 1.00 25.00 C ATOM 160 CG LEU A 9 10.691 -10.720 1.751 1.00 25.00 C ATOM 161 CD1 LEU A 9 9.738 -9.521 1.812 1.00 25.00 C ATOM 162 CD2 LEU A 9 9.882 -12.029 1.973 1.00 25.00 C ATOM 0 H LEU A 9 13.741 -10.622 1.305 1.00 25.00 H new ATOM 0 HA LEU A 9 12.048 -12.759 0.484 1.00 25.00 H new ATOM 0 HB2 LEU A 9 11.925 -9.736 0.311 1.00 25.00 H new ATOM 0 HB3 LEU A 9 10.666 -10.737 -0.385 1.00 25.00 H new ATOM 0 HG LEU A 9 11.444 -10.670 2.538 1.00 25.00 H new ATOM 0 HD11 LEU A 9 9.212 -9.523 2.767 1.00 25.00 H new ATOM 0 HD12 LEU A 9 10.308 -8.597 1.714 1.00 25.00 H new ATOM 0 HD13 LEU A 9 9.015 -9.589 0.999 1.00 25.00 H new ATOM 0 HD21 LEU A 9 9.388 -11.991 2.944 1.00 25.00 H new ATOM 0 HD22 LEU A 9 9.133 -12.131 1.188 1.00 25.00 H new ATOM 0 HD23 LEU A 9 10.558 -12.884 1.943 1.00 25.00 H new ATOM 174 N LEU A 10 13.678 -11.122 -1.833 1.00 25.00 N ATOM 175 CA LEU A 10 14.086 -11.162 -3.236 1.00 25.00 C ATOM 176 C LEU A 10 14.691 -12.521 -3.581 1.00 25.00 C ATOM 177 O LEU A 10 14.503 -13.048 -4.677 1.00 25.00 O ATOM 178 CB LEU A 10 15.113 -10.057 -3.534 1.00 25.00 C ATOM 179 CG LEU A 10 14.575 -8.620 -3.676 1.00 25.00 C ATOM 180 CD1 LEU A 10 15.727 -7.621 -3.684 1.00 25.00 C ATOM 181 CD2 LEU A 10 13.768 -8.478 -4.967 1.00 25.00 C ATOM 0 H LEU A 10 14.206 -10.460 -1.265 1.00 25.00 H new ATOM 0 HA LEU A 10 13.198 -10.999 -3.847 1.00 25.00 H new ATOM 0 HB2 LEU A 10 15.857 -10.063 -2.737 1.00 25.00 H new ATOM 0 HB3 LEU A 10 15.632 -10.317 -4.457 1.00 25.00 H new ATOM 0 HG LEU A 10 13.927 -8.413 -2.825 1.00 25.00 H new ATOM 0 HD11 LEU A 10 15.331 -6.610 -3.785 1.00 25.00 H new ATOM 0 HD12 LEU A 10 16.284 -7.701 -2.751 1.00 25.00 H new ATOM 0 HD13 LEU A 10 16.390 -7.837 -4.522 1.00 25.00 H new ATOM 0 HD21 LEU A 10 13.395 -7.457 -5.052 1.00 25.00 H new ATOM 0 HD22 LEU A 10 14.406 -8.704 -5.822 1.00 25.00 H new ATOM 0 HD23 LEU A 10 12.927 -9.171 -4.949 1.00 25.00 H new