USER MOD reduce.3.24.130724 H: found=0, std=0, add=68, rem=0, adj=3 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+ -150:sc= -0.0285 (180deg=-0.213) USER MOD Single : A 1 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.0556) USER MOD Single : A 2 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.00895) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -2.145 -1.761 0.964 1.00 0.00 N ATOM 2 CA LYS A 1 -2.319 -2.808 1.978 1.00 0.00 C ATOM 3 C LYS A 1 -1.218 -2.830 3.043 1.00 0.00 C ATOM 4 O LYS A 1 -1.517 -2.894 4.235 1.00 0.00 O ATOM 5 CB LYS A 1 -2.391 -4.213 1.329 1.00 0.00 C ATOM 6 CG LYS A 1 -3.148 -4.341 0.001 1.00 0.00 C ATOM 7 CD LYS A 1 -4.618 -3.923 0.111 1.00 0.00 C ATOM 8 CE LYS A 1 -5.313 -4.035 -1.245 1.00 0.00 C ATOM 9 NZ LYS A 1 -5.460 -5.431 -1.692 1.00 0.00 N ATOM 0 H1 LYS A 1 -3.076 -1.458 0.614 1.00 0.00 H new ATOM 0 HA LYS A 1 -3.259 -2.561 2.471 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -1.371 -4.563 1.170 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -2.853 -4.892 2.046 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -2.656 -3.726 -0.753 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -3.094 -5.373 -0.345 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -5.127 -4.554 0.840 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -4.684 -2.898 0.476 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -6.298 -3.571 -1.184 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -4.743 -3.477 -1.988 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -6.068 -5.463 -2.535 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -4.524 -5.822 -1.924 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -5.892 -5.995 -0.932 1.00 0.00 H new ATOM 23 N LYS A 2 0.042 -2.781 2.591 1.00 0.00 N ATOM 24 CA LYS A 2 1.232 -3.003 3.390 1.00 0.00 C ATOM 25 C LYS A 2 2.396 -2.060 3.028 1.00 0.00 C ATOM 26 O LYS A 2 3.394 -2.067 3.749 1.00 0.00 O ATOM 27 CB LYS A 2 1.660 -4.466 3.187 1.00 0.00 C ATOM 28 CG LYS A 2 0.819 -5.469 3.991 1.00 0.00 C ATOM 29 CD LYS A 2 1.343 -6.898 3.784 1.00 0.00 C ATOM 30 CE LYS A 2 0.510 -7.933 4.547 1.00 0.00 C ATOM 31 NZ LYS A 2 0.669 -7.810 6.007 1.00 0.00 N ATOM 0 H LYS A 2 0.258 -2.576 1.615 1.00 0.00 H new ATOM 0 HA LYS A 2 0.990 -2.791 4.432 1.00 0.00 H new ATOM 0 HB2 LYS A 2 1.590 -4.713 2.128 1.00 0.00 H new ATOM 0 HB3 LYS A 2 2.707 -4.572 3.471 1.00 0.00 H new ATOM 0 HG2 LYS A 2 0.851 -5.213 5.050 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -0.224 -5.409 3.681 1.00 0.00 H new ATOM 0 HD2 LYS A 2 1.332 -7.137 2.721 1.00 0.00 H new ATOM 0 HD3 LYS A 2 2.381 -6.954 4.113 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -0.542 -7.814 4.287 1.00 0.00 H new ATOM 0 HE3 LYS A 2 0.804 -8.935 4.235 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 0.114 -8.551 6.480 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 1.673 -7.916 6.257 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 0.332 -6.876 6.315 1.00 0.00 H new ATOM 45 N TRP A 3 2.305 -1.261 1.949 1.00 0.00 N ATOM 46 CA TRP A 3 3.389 -0.387 1.501 1.00 0.00 C ATOM 47 C TRP A 3 2.726 0.770 0.765 1.00 0.00 C ATOM 48 O TRP A 3 1.821 0.554 -0.038 1.00 0.00 O ATOM 49 CB TRP A 3 4.408 -1.148 0.622 1.00 0.00 C ATOM 50 CG TRP A 3 3.962 -2.475 0.079 1.00 0.00 C ATOM 51 CD1 TRP A 3 4.168 -3.668 0.680 1.00 0.00 C ATOM 52 CD2 TRP A 3 3.118 -2.761 -1.079 1.00 0.00 C ATOM 53 NE1 TRP A 3 3.490 -4.659 0.009 1.00 0.00 N ATOM 54 CE2 TRP A 3 2.767 -4.145 -1.046 1.00 0.00 C ATOM 55 CE3 TRP A 3 2.578 -1.984 -2.128 1.00 0.00 C ATOM 56 CZ2 TRP A 3 1.867 -4.715 -1.958 1.00 0.00 C ATOM 57 CZ3 TRP A 3 1.641 -2.541 -3.021 1.00 0.00 C ATOM 58 CH2 TRP A 3 1.283 -3.897 -2.938 1.00 0.00 C ATOM 0 H TRP A 3 1.470 -1.208 1.365 1.00 0.00 H new ATOM 0 HA TRP A 3 3.973 -0.014 2.343 1.00 0.00 H new ATOM 0 HB2 TRP A 3 4.679 -0.509 -0.218 1.00 0.00 H new ATOM 0 HB3 TRP A 3 5.314 -1.306 1.208 1.00 0.00 H new ATOM 0 HD1 TRP A 3 4.776 -3.821 1.559 1.00 0.00 H new ATOM 0 HE1 TRP A 3 3.519 -5.647 0.260 1.00 0.00 H new ATOM 0 HE3 TRP A 3 2.886 -0.956 -2.246 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 1.627 -5.767 -1.907 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 1.192 -1.917 -3.780 1.00 0.00 H new ATOM 0 HH2 TRP A 3 0.560 -4.309 -3.627 1.00 0.00 H new ATOM 69 N TRP A 4 3.181 1.995 1.059 1.00 0.00 N ATOM 70 CA TRP A 4 2.514 3.236 0.672 1.00 0.00 C ATOM 71 C TRP A 4 1.104 3.279 1.311 1.00 0.00 C ATOM 72 O TRP A 4 0.890 2.650 2.351 1.00 0.00 O ATOM 73 CB TRP A 4 2.566 3.406 -0.860 1.00 0.00 C ATOM 74 CG TRP A 4 2.410 4.816 -1.353 1.00 0.00 C ATOM 75 CD1 TRP A 4 3.219 5.851 -1.037 1.00 0.00 C ATOM 76 CD2 TRP A 4 1.428 5.368 -2.279 1.00 0.00 C ATOM 77 NE1 TRP A 4 2.816 6.990 -1.702 1.00 0.00 N ATOM 78 CE2 TRP A 4 1.730 6.742 -2.511 1.00 0.00 C ATOM 79 CE3 TRP A 4 0.324 4.829 -2.964 1.00 0.00 C ATOM 80 CZ2 TRP A 4 0.993 7.531 -3.411 1.00 0.00 C ATOM 81 CZ3 TRP A 4 -0.428 5.609 -3.865 1.00 0.00 C ATOM 82 CH2 TRP A 4 -0.085 6.954 -4.102 1.00 0.00 C ATOM 0 H TRP A 4 4.042 2.150 1.584 1.00 0.00 H new ATOM 0 HA TRP A 4 3.032 4.113 1.061 1.00 0.00 H new ATOM 0 HB2 TRP A 4 3.517 3.015 -1.221 1.00 0.00 H new ATOM 0 HB3 TRP A 4 1.781 2.794 -1.304 1.00 0.00 H new ATOM 0 HD1 TRP A 4 4.060 5.795 -0.361 1.00 0.00 H new ATOM 0 HE1 TRP A 4 3.266 7.901 -1.607 1.00 0.00 H new ATOM 0 HE3 TRP A 4 0.048 3.799 -2.796 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 1.252 8.567 -3.569 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -1.273 5.172 -4.377 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -0.649 7.540 -4.813 1.00 0.00 H new ATOM 93 N LYS A 5 0.143 4.022 0.735 1.00 0.00 N ATOM 94 CA LYS A 5 -1.233 4.109 1.251 1.00 0.00 C ATOM 95 C LYS A 5 -2.033 2.800 1.053 1.00 0.00 C ATOM 96 O LYS A 5 -3.142 2.671 1.571 1.00 0.00 O ATOM 97 CB LYS A 5 -1.995 5.296 0.624 1.00 0.00 C ATOM 98 CG LYS A 5 -1.204 6.640 0.711 1.00 0.00 C ATOM 99 CD LYS A 5 -1.784 7.809 -0.112 1.00 0.00 C ATOM 100 CE LYS A 5 -0.725 8.868 -0.521 1.00 0.00 C ATOM 101 NZ LYS A 5 -1.260 9.774 -1.549 1.00 0.00 N ATOM 0 H LYS A 5 0.300 4.580 -0.104 1.00 0.00 H new ATOM 0 HA LYS A 5 -1.141 4.274 2.324 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -2.208 5.073 -0.421 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -2.955 5.412 1.128 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -1.154 6.945 1.756 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -0.180 6.460 0.382 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -2.254 7.411 -1.012 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -2.568 8.297 0.468 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -0.422 9.443 0.354 1.00 0.00 H new ATOM 0 HE3 LYS A 5 0.167 8.369 -0.899 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -0.535 10.473 -1.807 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -1.526 9.225 -2.391 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -2.098 10.265 -1.177 1.00 0.00 H new ATOM 115 N PHE A 6 -1.461 1.839 0.314 1.00 0.00 N ATOM 116 CA PHE A 6 -1.995 0.514 0.002 1.00 0.00 C ATOM 117 C PHE A 6 -1.862 -0.462 1.194 1.00 0.00 C ATOM 118 O PHE A 6 -1.542 -0.034 2.305 1.00 0.00 O ATOM 119 CB PHE A 6 -1.290 0.005 -1.271 1.00 0.00 C ATOM 120 CG PHE A 6 -1.395 0.883 -2.509 1.00 0.00 C ATOM 121 CD1 PHE A 6 -2.626 1.469 -2.872 1.00 0.00 C ATOM 122 CD2 PHE A 6 -0.277 1.045 -3.351 1.00 0.00 C ATOM 123 CE1 PHE A 6 -2.733 2.223 -4.053 1.00 0.00 C ATOM 124 CE2 PHE A 6 -0.388 1.787 -4.541 1.00 0.00 C ATOM 125 CZ PHE A 6 -1.615 2.378 -4.891 1.00 0.00 C ATOM 0 H PHE A 6 -0.545 1.982 -0.111 1.00 0.00 H new ATOM 0 HA PHE A 6 -3.067 0.579 -0.185 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -0.234 -0.135 -1.042 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -1.696 -0.977 -1.515 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -3.491 1.337 -2.239 1.00 0.00 H new ATOM 0 HD2 PHE A 6 0.669 0.598 -3.082 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -3.674 2.683 -4.317 1.00 0.00 H new ATOM 0 HE2 PHE A 6 0.470 1.903 -5.186 1.00 0.00 H new ATOM 0 HZ PHE A 6 -1.698 2.951 -5.803 1.00 0.00 H new TER 135 PHE A 6