USER MOD reduce.3.24.130724 H: found=0, std=0, add=86, rem=0, adj=2 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+ 166:sc= -0.0251 (180deg=-0.255) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 THR OG1 : rot 62:sc= 1.28 USER MOD ----------------------------------------------------------------- ATOM 29 N LEU A 3 -17.714 0.050 -0.919 1.00 25.00 N ATOM 30 CA LEU A 3 -17.645 -1.402 -0.772 1.00 25.00 C ATOM 31 C LEU A 3 -18.380 -2.094 -1.921 1.00 25.00 C ATOM 32 O LEU A 3 -17.840 -3.002 -2.550 1.00 25.00 O ATOM 33 CB LEU A 3 -18.240 -1.831 0.575 1.00 25.00 C ATOM 34 CG LEU A 3 -18.185 -3.338 0.884 1.00 25.00 C ATOM 35 CD1 LEU A 3 -16.750 -3.875 0.869 1.00 25.00 C ATOM 36 CD2 LEU A 3 -18.813 -3.607 2.241 1.00 25.00 C ATOM 0 HA LEU A 3 -16.597 -1.701 -0.802 1.00 25.00 H new ATOM 0 HB2 LEU A 3 -17.716 -1.298 1.368 1.00 25.00 H new ATOM 0 HB3 LEU A 3 -19.281 -1.510 0.609 1.00 25.00 H new ATOM 0 HG LEU A 3 -18.743 -3.855 0.103 1.00 25.00 H new ATOM 0 HD11 LEU A 3 -16.758 -4.942 1.092 1.00 25.00 H new ATOM 0 HD12 LEU A 3 -16.311 -3.714 -0.116 1.00 25.00 H new ATOM 0 HD13 LEU A 3 -16.158 -3.352 1.620 1.00 25.00 H new ATOM 0 HD21 LEU A 3 -18.772 -4.675 2.456 1.00 25.00 H new ATOM 0 HD22 LEU A 3 -18.266 -3.061 3.010 1.00 25.00 H new ATOM 0 HD23 LEU A 3 -19.852 -3.278 2.233 1.00 25.00 H new ATOM 48 N LYS A 4 -19.585 -1.638 -2.235 1.00 25.00 N ATOM 49 CA LYS A 4 -20.328 -2.204 -3.363 1.00 25.00 C ATOM 50 C LYS A 4 -19.672 -1.834 -4.674 1.00 25.00 C ATOM 51 O LYS A 4 -19.660 -2.632 -5.599 1.00 25.00 O ATOM 52 CB LYS A 4 -21.779 -1.722 -3.368 1.00 25.00 C ATOM 53 CG LYS A 4 -22.713 -2.563 -2.505 1.00 25.00 C ATOM 54 CD LYS A 4 -22.966 -3.949 -3.121 1.00 25.00 C ATOM 55 CE LYS A 4 -24.011 -4.742 -2.338 1.00 25.00 C ATOM 56 NZ LYS A 4 -25.341 -4.050 -2.299 1.00 25.00 N ATOM 0 H LYS A 4 -20.067 -0.890 -1.736 1.00 25.00 H new ATOM 0 HA LYS A 4 -20.319 -3.288 -3.248 1.00 25.00 H new ATOM 0 HB2 LYS A 4 -21.810 -0.690 -3.020 1.00 25.00 H new ATOM 0 HB3 LYS A 4 -22.148 -1.723 -4.394 1.00 25.00 H new ATOM 0 HG2 LYS A 4 -22.282 -2.680 -1.511 1.00 25.00 H new ATOM 0 HG3 LYS A 4 -23.662 -2.041 -2.382 1.00 25.00 H new ATOM 0 HD2 LYS A 4 -23.298 -3.832 -4.153 1.00 25.00 H new ATOM 0 HD3 LYS A 4 -22.032 -4.509 -3.149 1.00 25.00 H new ATOM 0 HE2 LYS A 4 -24.130 -5.727 -2.790 1.00 25.00 H new ATOM 0 HE3 LYS A 4 -23.656 -4.899 -1.319 1.00 25.00 H new ATOM 0 HZ1 LYS A 4 -26.070 -4.716 -1.972 1.00 25.00 H new ATOM 0 HZ2 LYS A 4 -25.293 -3.242 -1.646 1.00 25.00 H new ATOM 0 HZ3 LYS A 4 -25.584 -3.711 -3.252 1.00 25.00 H new ATOM 70 N TRP A 5 -19.082 -0.653 -4.744 1.00 25.00 N ATOM 71 CA TRP A 5 -18.375 -0.228 -5.950 1.00 25.00 C ATOM 72 C TRP A 5 -17.225 -1.189 -6.257 1.00 25.00 C ATOM 73 O TRP A 5 -17.091 -1.669 -7.377 1.00 25.00 O ATOM 74 CB TRP A 5 -17.847 1.195 -5.765 1.00 25.00 C ATOM 75 CG TRP A 5 -17.113 1.707 -6.949 1.00 25.00 C ATOM 76 CD1 TRP A 5 -17.584 1.838 -8.205 1.00 25.00 C ATOM 77 CD2 TRP A 5 -15.746 2.158 -7.002 1.00 25.00 C ATOM 78 NE1 TRP A 5 -16.638 2.330 -9.052 1.00 25.00 N ATOM 79 CE2 TRP A 5 -15.489 2.553 -8.347 1.00 25.00 C ATOM 80 CE3 TRP A 5 -14.712 2.270 -6.049 1.00 25.00 C ATOM 81 CZ2 TRP A 5 -14.242 3.062 -8.758 1.00 25.00 C ATOM 82 CZ3 TRP A 5 -13.453 2.778 -6.461 1.00 25.00 C ATOM 83 CH2 TRP A 5 -13.235 3.171 -7.815 1.00 25.00 C ATOM 0 H TRP A 5 -19.076 0.029 -3.986 1.00 25.00 H new ATOM 0 HA TRP A 5 -19.067 -0.241 -6.792 1.00 25.00 H new ATOM 0 HB2 TRP A 5 -18.683 1.860 -5.549 1.00 25.00 H new ATOM 0 HB3 TRP A 5 -17.187 1.220 -4.898 1.00 25.00 H new ATOM 0 HD1 TRP A 5 -18.590 1.583 -8.504 1.00 25.00 H new ATOM 0 HE1 TRP A 5 -16.766 2.504 -10.049 1.00 25.00 H new ATOM 0 HE3 TRP A 5 -14.876 1.974 -5.023 1.00 25.00 H new ATOM 0 HZ2 TRP A 5 -14.076 3.360 -9.783 1.00 25.00 H new ATOM 0 HZ3 TRP A 5 -12.652 2.868 -5.743 1.00 25.00 H new ATOM 0 HH2 TRP A 5 -12.271 3.559 -8.108 1.00 25.00 H new ATOM 94 N ILE A 6 -16.439 -1.525 -5.245 1.00 25.00 N ATOM 95 CA ILE A 6 -15.321 -2.453 -5.414 1.00 25.00 C ATOM 96 C ILE A 6 -15.839 -3.853 -5.764 1.00 25.00 C ATOM 97 O ILE A 6 -15.312 -4.500 -6.668 1.00 25.00 O ATOM 98 CB ILE A 6 -14.431 -2.478 -4.135 1.00 25.00 C ATOM 99 CG1 ILE A 6 -13.754 -1.098 -3.960 1.00 25.00 C ATOM 100 CG2 ILE A 6 -13.351 -3.583 -4.226 1.00 25.00 C ATOM 101 CD1 ILE A 6 -13.213 -0.819 -2.552 1.00 25.00 C ATOM 0 H ILE A 6 -16.552 -1.171 -4.295 1.00 25.00 H new ATOM 0 HA ILE A 6 -14.700 -2.109 -6.241 1.00 25.00 H new ATOM 0 HB ILE A 6 -15.064 -2.696 -3.275 1.00 25.00 H new ATOM 0 HG12 ILE A 6 -12.932 -1.020 -4.672 1.00 25.00 H new ATOM 0 HG13 ILE A 6 -14.474 -0.321 -4.218 1.00 25.00 H new ATOM 0 HG21 ILE A 6 -12.746 -3.576 -3.319 1.00 25.00 H new ATOM 0 HG22 ILE A 6 -13.833 -4.555 -4.333 1.00 25.00 H new ATOM 0 HG23 ILE A 6 -12.713 -3.398 -5.090 1.00 25.00 H new ATOM 0 HD11 ILE A 6 -12.757 0.171 -2.527 1.00 25.00 H new ATOM 0 HD12 ILE A 6 -14.031 -0.860 -1.833 1.00 25.00 H new ATOM 0 HD13 ILE A 6 -12.466 -1.569 -2.294 1.00 25.00 H new ATOM 113 N LYS A 7 -16.912 -4.300 -5.122 1.00 25.00 N ATOM 114 CA LYS A 7 -17.509 -5.601 -5.459 1.00 25.00 C ATOM 115 C LYS A 7 -18.030 -5.630 -6.896 1.00 25.00 C ATOM 116 O LYS A 7 -17.995 -6.671 -7.548 1.00 25.00 O ATOM 117 CB LYS A 7 -18.645 -5.908 -4.487 1.00 25.00 C ATOM 118 CG LYS A 7 -18.159 -6.262 -3.091 1.00 25.00 C ATOM 119 CD LYS A 7 -19.320 -6.320 -2.123 1.00 25.00 C ATOM 120 CE LYS A 7 -18.861 -6.793 -0.740 1.00 25.00 C ATOM 121 NZ LYS A 7 -20.010 -7.029 0.199 1.00 25.00 N ATOM 0 H LYS A 7 -17.386 -3.794 -4.374 1.00 25.00 H new ATOM 0 HA LYS A 7 -16.732 -6.361 -5.374 1.00 25.00 H new ATOM 0 HB2 LYS A 7 -19.306 -5.044 -4.426 1.00 25.00 H new ATOM 0 HB3 LYS A 7 -19.237 -6.735 -4.879 1.00 25.00 H new ATOM 0 HG2 LYS A 7 -17.647 -7.224 -3.111 1.00 25.00 H new ATOM 0 HG3 LYS A 7 -17.434 -5.522 -2.754 1.00 25.00 H new ATOM 0 HD2 LYS A 7 -19.778 -5.334 -2.040 1.00 25.00 H new ATOM 0 HD3 LYS A 7 -20.084 -6.996 -2.507 1.00 25.00 H new ATOM 0 HE2 LYS A 7 -18.288 -7.714 -0.846 1.00 25.00 H new ATOM 0 HE3 LYS A 7 -18.191 -6.049 -0.309 1.00 25.00 H new ATOM 0 HZ1 LYS A 7 -19.646 -7.347 1.120 1.00 25.00 H new ATOM 0 HZ2 LYS A 7 -20.543 -6.145 0.324 1.00 25.00 H new ATOM 0 HZ3 LYS A 7 -20.637 -7.758 -0.196 1.00 25.00 H new ATOM 135 N THR A 8 -18.484 -4.491 -7.395 1.00 25.00 N ATOM 136 CA THR A 8 -18.966 -4.384 -8.773 1.00 25.00 C ATOM 137 C THR A 8 -17.786 -4.419 -9.750 1.00 25.00 C ATOM 138 O THR A 8 -17.859 -5.066 -10.798 1.00 25.00 O ATOM 139 CB THR A 8 -19.777 -3.074 -8.975 1.00 25.00 C ATOM 140 OG1 THR A 8 -20.829 -3.016 -8.009 1.00 25.00 O ATOM 141 CG2 THR A 8 -20.409 -3.018 -10.348 1.00 25.00 C ATOM 0 H THR A 8 -18.531 -3.620 -6.867 1.00 25.00 H new ATOM 0 HA THR A 8 -19.622 -5.232 -8.970 1.00 25.00 H new ATOM 0 HB THR A 8 -19.087 -2.238 -8.864 1.00 25.00 H new ATOM 0 HG1 THR A 8 -20.445 -2.991 -7.108 1.00 25.00 H new ATOM 0 HG21 THR A 8 -20.968 -2.088 -10.454 1.00 25.00 H new ATOM 0 HG22 THR A 8 -19.630 -3.061 -11.109 1.00 25.00 H new ATOM 0 HG23 THR A 8 -21.085 -3.864 -10.472 1.00 25.00 H new ATOM 149 N LEU A 9 -16.686 -3.763 -9.393 1.00 25.00 N ATOM 150 CA LEU A 9 -15.471 -3.773 -10.219 1.00 25.00 C ATOM 151 C LEU A 9 -14.908 -5.190 -10.320 1.00 25.00 C ATOM 152 O LEU A 9 -14.439 -5.610 -11.382 1.00 25.00 O ATOM 153 CB LEU A 9 -14.392 -2.868 -9.609 1.00 25.00 C ATOM 154 CG LEU A 9 -14.571 -1.345 -9.712 1.00 25.00 C ATOM 155 CD1 LEU A 9 -13.532 -0.671 -8.818 1.00 25.00 C ATOM 156 CD2 LEU A 9 -14.404 -0.858 -11.152 1.00 25.00 C ATOM 0 H LEU A 9 -16.606 -3.215 -8.536 1.00 25.00 H new ATOM 0 HA LEU A 9 -15.742 -3.406 -11.209 1.00 25.00 H new ATOM 0 HB2 LEU A 9 -14.305 -3.121 -8.552 1.00 25.00 H new ATOM 0 HB3 LEU A 9 -13.441 -3.123 -10.077 1.00 25.00 H new ATOM 0 HG LEU A 9 -15.580 -1.087 -9.390 1.00 25.00 H new ATOM 0 HD11 LEU A 9 -13.646 0.411 -8.880 1.00 25.00 H new ATOM 0 HD12 LEU A 9 -13.676 -0.993 -7.787 1.00 25.00 H new ATOM 0 HD13 LEU A 9 -12.532 -0.950 -9.149 1.00 25.00 H new ATOM 0 HD21 LEU A 9 -14.537 0.223 -11.188 1.00 25.00 H new ATOM 0 HD22 LEU A 9 -13.406 -1.113 -11.509 1.00 25.00 H new ATOM 0 HD23 LEU A 9 -15.150 -1.337 -11.787 1.00 25.00 H new ATOM 168 N LEU A 10 -14.963 -5.923 -9.217 1.00 25.00 N ATOM 169 CA LEU A 10 -14.500 -7.311 -9.186 1.00 25.00 C ATOM 170 C LEU A 10 -15.394 -8.175 -10.074 1.00 25.00 C ATOM 171 O LEU A 10 -14.942 -8.809 -11.025 1.00 25.00 O ATOM 172 CB LEU A 10 -14.528 -7.853 -7.748 1.00 25.00 C ATOM 173 CG LEU A 10 -13.453 -7.335 -6.780 1.00 25.00 C ATOM 174 CD1 LEU A 10 -13.789 -7.779 -5.358 1.00 25.00 C ATOM 175 CD2 LEU A 10 -12.063 -7.840 -7.162 1.00 25.00 C ATOM 0 H LEU A 10 -15.324 -5.582 -8.326 1.00 25.00 H new ATOM 0 HA LEU A 10 -13.476 -7.345 -9.557 1.00 25.00 H new ATOM 0 HB2 LEU A 10 -15.505 -7.626 -7.321 1.00 25.00 H new ATOM 0 HB3 LEU A 10 -14.445 -8.939 -7.795 1.00 25.00 H new ATOM 0 HG LEU A 10 -13.442 -6.247 -6.838 1.00 25.00 H new ATOM 0 HD11 LEU A 10 -13.026 -7.411 -4.672 1.00 25.00 H new ATOM 0 HD12 LEU A 10 -14.760 -7.376 -5.071 1.00 25.00 H new ATOM 0 HD13 LEU A 10 -13.821 -8.868 -5.315 1.00 25.00 H new ATOM 0 HD21 LEU A 10 -11.329 -7.453 -6.455 1.00 25.00 H new ATOM 0 HD22 LEU A 10 -12.052 -8.930 -7.137 1.00 25.00 H new ATOM 0 HD23 LEU A 10 -11.815 -7.498 -8.167 1.00 25.00 H new