USER MOD reduce.3.24.130724 H: found=0, std=0, add=68, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 68 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 NoAdj-H: A 1 LYS H2 : A 1 LYS N : A 6 PHE C :(NH2R) USER MOD NoAdj-H: A 1 LYS H3 : A 1 LYS N : A 6 PHE C :(NH2R) USER MOD Single : A 1 LYS N :NH3+ -164:sc= -0.0211 (180deg=-0.29) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -2.174 -1.757 1.079 1.00 0.00 N ATOM 2 CA LYS A 1 -2.301 -2.841 2.057 1.00 0.00 C ATOM 3 C LYS A 1 -1.150 -2.940 3.060 1.00 0.00 C ATOM 4 O LYS A 1 -1.393 -3.019 4.264 1.00 0.00 O ATOM 5 CB LYS A 1 -2.473 -4.211 1.360 1.00 0.00 C ATOM 6 CG LYS A 1 -3.372 -4.206 0.112 1.00 0.00 C ATOM 7 CD LYS A 1 -3.669 -5.638 -0.352 1.00 0.00 C ATOM 8 CE LYS A 1 -4.548 -5.620 -1.603 1.00 0.00 C ATOM 9 NZ LYS A 1 -4.902 -6.984 -2.030 1.00 0.00 N ATOM 0 H1 LYS A 1 -3.095 -1.589 0.625 1.00 0.00 H new ATOM 0 HA LYS A 1 -3.195 -2.582 2.625 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -1.488 -4.582 1.076 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -2.884 -4.918 2.081 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -4.306 -3.690 0.333 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -2.884 -3.653 -0.691 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -2.736 -6.160 -0.563 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -4.169 -6.189 0.444 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -5.457 -5.052 -1.403 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -4.024 -5.109 -2.411 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -5.498 -6.938 -2.881 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -4.035 -7.517 -2.244 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -5.423 -7.462 -1.268 1.00 0.00 H new ATOM 23 N LYS A 2 0.087 -2.925 2.550 1.00 0.00 N ATOM 24 CA LYS A 2 1.306 -3.168 3.293 1.00 0.00 C ATOM 25 C LYS A 2 2.443 -2.211 2.893 1.00 0.00 C ATOM 26 O LYS A 2 3.502 -2.280 3.518 1.00 0.00 O ATOM 27 CB LYS A 2 1.714 -4.633 3.058 1.00 0.00 C ATOM 28 CG LYS A 2 0.889 -5.616 3.903 1.00 0.00 C ATOM 29 CD LYS A 2 1.363 -7.058 3.696 1.00 0.00 C ATOM 30 CE LYS A 2 0.549 -8.003 4.582 1.00 0.00 C ATOM 31 NZ LYS A 2 0.965 -9.404 4.402 1.00 0.00 N ATOM 0 H LYS A 2 0.262 -2.734 1.563 1.00 0.00 H new ATOM 0 HA LYS A 2 1.121 -2.982 4.351 1.00 0.00 H new ATOM 0 HB2 LYS A 2 1.593 -4.876 2.002 1.00 0.00 H new ATOM 0 HB3 LYS A 2 2.771 -4.755 3.294 1.00 0.00 H new ATOM 0 HG2 LYS A 2 0.971 -5.351 4.957 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -0.164 -5.535 3.635 1.00 0.00 H new ATOM 0 HD2 LYS A 2 1.252 -7.340 2.649 1.00 0.00 H new ATOM 0 HD3 LYS A 2 2.423 -7.140 3.938 1.00 0.00 H new ATOM 0 HE2 LYS A 2 0.670 -7.718 5.627 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -0.510 -7.904 4.345 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 0.393 -10.018 5.017 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 0.826 -9.683 3.410 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 1.970 -9.503 4.652 1.00 0.00 H new ATOM 45 N TRP A 3 2.264 -1.322 1.895 1.00 0.00 N ATOM 46 CA TRP A 3 3.307 -0.394 1.473 1.00 0.00 C ATOM 47 C TRP A 3 2.609 0.820 0.880 1.00 0.00 C ATOM 48 O TRP A 3 1.640 0.680 0.134 1.00 0.00 O ATOM 49 CB TRP A 3 4.286 -1.049 0.472 1.00 0.00 C ATOM 50 CG TRP A 3 3.832 -2.334 -0.162 1.00 0.00 C ATOM 51 CD1 TRP A 3 4.116 -3.570 0.309 1.00 0.00 C ATOM 52 CD2 TRP A 3 2.911 -2.540 -1.279 1.00 0.00 C ATOM 53 NE1 TRP A 3 3.415 -4.516 -0.401 1.00 0.00 N ATOM 54 CE2 TRP A 3 2.606 -3.935 -1.352 1.00 0.00 C ATOM 55 CE3 TRP A 3 2.272 -1.694 -2.213 1.00 0.00 C ATOM 56 CZ2 TRP A 3 1.663 -4.453 -2.252 1.00 0.00 C ATOM 57 CZ3 TRP A 3 1.291 -2.200 -3.087 1.00 0.00 C ATOM 58 CH2 TRP A 3 0.985 -3.572 -3.108 1.00 0.00 C ATOM 0 H TRP A 3 1.395 -1.235 1.368 1.00 0.00 H new ATOM 0 HA TRP A 3 3.921 -0.097 2.323 1.00 0.00 H new ATOM 0 HB2 TRP A 3 4.494 -0.331 -0.321 1.00 0.00 H new ATOM 0 HB3 TRP A 3 5.228 -1.236 0.988 1.00 0.00 H new ATOM 0 HD1 TRP A 3 4.794 -3.782 1.123 1.00 0.00 H new ATOM 0 HE1 TRP A 3 3.485 -5.521 -0.243 1.00 0.00 H new ATOM 0 HE3 TRP A 3 2.539 -0.648 -2.257 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 1.462 -5.514 -2.286 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 0.767 -1.526 -3.749 1.00 0.00 H new ATOM 0 HH2 TRP A 3 0.229 -3.947 -3.782 1.00 0.00 H new ATOM 69 N TRP A 4 3.122 2.009 1.221 1.00 0.00 N ATOM 70 CA TRP A 4 2.548 3.295 0.852 1.00 0.00 C ATOM 71 C TRP A 4 1.092 3.413 1.353 1.00 0.00 C ATOM 72 O TRP A 4 0.788 2.919 2.441 1.00 0.00 O ATOM 73 CB TRP A 4 2.741 3.493 -0.660 1.00 0.00 C ATOM 74 CG TRP A 4 2.692 4.923 -1.124 1.00 0.00 C ATOM 75 CD1 TRP A 4 3.456 5.924 -0.630 1.00 0.00 C ATOM 76 CD2 TRP A 4 1.887 5.542 -2.173 1.00 0.00 C ATOM 77 NE1 TRP A 4 3.182 7.103 -1.286 1.00 0.00 N ATOM 78 CE2 TRP A 4 2.231 6.924 -2.267 1.00 0.00 C ATOM 79 CE3 TRP A 4 0.911 5.067 -3.068 1.00 0.00 C ATOM 80 CZ2 TRP A 4 1.649 7.783 -3.212 1.00 0.00 C ATOM 81 CZ3 TRP A 4 0.313 5.918 -4.020 1.00 0.00 C ATOM 82 CH2 TRP A 4 0.687 7.274 -4.098 1.00 0.00 C ATOM 0 H TRP A 4 3.972 2.098 1.777 1.00 0.00 H new ATOM 0 HA TRP A 4 3.062 4.120 1.345 1.00 0.00 H new ATOM 0 HB2 TRP A 4 3.702 3.066 -0.948 1.00 0.00 H new ATOM 0 HB3 TRP A 4 1.971 2.929 -1.187 1.00 0.00 H new ATOM 0 HD1 TRP A 4 4.178 5.814 0.166 1.00 0.00 H new ATOM 0 HE1 TRP A 4 3.627 7.996 -1.073 1.00 0.00 H new ATOM 0 HE3 TRP A 4 0.614 4.030 -3.025 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 1.938 8.823 -3.257 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -0.436 5.528 -4.693 1.00 0.00 H new ATOM 0 HH2 TRP A 4 0.235 7.919 -4.837 1.00 0.00 H new ATOM 93 N LYS A 5 0.200 4.069 0.589 1.00 0.00 N ATOM 94 CA LYS A 5 -1.218 4.244 0.927 1.00 0.00 C ATOM 95 C LYS A 5 -2.077 3.032 0.508 1.00 0.00 C ATOM 96 O LYS A 5 -3.242 3.164 0.130 1.00 0.00 O ATOM 97 CB LYS A 5 -1.784 5.543 0.342 1.00 0.00 C ATOM 98 CG LYS A 5 -0.901 6.800 0.604 1.00 0.00 C ATOM 99 CD LYS A 5 -1.352 8.073 -0.142 1.00 0.00 C ATOM 100 CE LYS A 5 -0.200 9.070 -0.427 1.00 0.00 C ATOM 101 NZ LYS A 5 -0.605 10.063 -1.436 1.00 0.00 N ATOM 0 H LYS A 5 0.454 4.501 -0.300 1.00 0.00 H new ATOM 0 HA LYS A 5 -1.267 4.314 2.014 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -1.910 5.419 -0.734 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -2.775 5.715 0.761 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -0.895 7.006 1.674 1.00 0.00 H new ATOM 0 HG3 LYS A 5 0.126 6.572 0.317 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -1.814 7.785 -1.087 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -2.119 8.576 0.447 1.00 0.00 H new ATOM 0 HE2 LYS A 5 0.084 9.577 0.495 1.00 0.00 H new ATOM 0 HE3 LYS A 5 0.678 8.527 -0.776 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 0.182 10.720 -1.611 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -0.854 9.577 -2.321 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -1.429 10.594 -1.089 1.00 0.00 H new ATOM 115 N PHE A 6 -1.465 1.850 0.575 1.00 0.00 N ATOM 116 CA PHE A 6 -2.019 0.545 0.209 1.00 0.00 C ATOM 117 C PHE A 6 -1.804 -0.485 1.336 1.00 0.00 C ATOM 118 O PHE A 6 -1.351 -0.120 2.422 1.00 0.00 O ATOM 119 CB PHE A 6 -1.435 0.094 -1.141 1.00 0.00 C ATOM 120 CG PHE A 6 -1.693 1.015 -2.322 1.00 0.00 C ATOM 121 CD1 PHE A 6 -3.018 1.348 -2.670 1.00 0.00 C ATOM 122 CD2 PHE A 6 -0.629 1.470 -3.123 1.00 0.00 C ATOM 123 CE1 PHE A 6 -3.277 2.147 -3.796 1.00 0.00 C ATOM 124 CE2 PHE A 6 -0.892 2.254 -4.262 1.00 0.00 C ATOM 125 CZ PHE A 6 -2.213 2.600 -4.594 1.00 0.00 C ATOM 0 H PHE A 6 -0.504 1.773 0.909 1.00 0.00 H new ATOM 0 HA PHE A 6 -3.099 0.629 0.085 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -0.357 -0.024 -1.027 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -1.840 -0.890 -1.378 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -3.838 0.987 -2.068 1.00 0.00 H new ATOM 0 HD2 PHE A 6 0.389 1.218 -2.864 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -4.293 2.413 -4.048 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -0.075 2.591 -4.883 1.00 0.00 H new ATOM 0 HZ PHE A 6 -2.410 3.213 -5.461 1.00 0.00 H new TER 135 PHE A 6