USER MOD reduce.3.24.130724 H: found=0, std=0, add=68, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 81 hydrogens (27 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 4 NLE HN2 : A 4 NLE N : A 3 ACE C :(H bumps) USER MOD NoAdj-H: A 4 NLE H : A 4 NLE N : A 3 ACE C :(H bumps) USER MOD NoAdj-H: A 11 LYS HZ1 : A 11 LYS NZ : A 5 ASP CG :(NH2R) USER MOD NoAdj-H: A 11 LYS HZ3 : A 11 LYS NZ : A 5 ASP CG :(NH2R) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 3 0.407 -4.489 1.769 1.00 1.42 C HETATM 2 O ACE A 3 -0.194 -4.548 0.699 1.00 25.23 O HETATM 3 CH3 ACE A 3 0.929 -5.748 2.431 1.00 11.32 C HETATM 0 H1 ACE A 3 2.011 -5.680 2.540 1.00 11.32 H new HETATM 0 H2 ACE A 3 0.472 -5.858 3.414 1.00 11.32 H new HETATM 0 H3 ACE A 3 0.680 -6.613 1.816 1.00 11.32 H new HETATM 7 N NLE A 4 0.640 -3.355 2.429 1.00 24.32 N HETATM 8 CA NLE A 4 0.104 -2.036 2.000 1.00 22.54 C HETATM 9 C NLE A 4 1.229 -0.976 1.780 1.00 51.12 C HETATM 10 O NLE A 4 1.956 -0.595 2.702 1.00 4.44 O HETATM 11 CB NLE A 4 -0.992 -1.584 2.998 1.00 51.41 C HETATM 12 CG NLE A 4 -0.646 -1.443 4.504 1.00 53.53 C HETATM 13 CD NLE A 4 -1.804 -0.912 5.373 1.00 13.25 C HETATM 14 CE NLE A 4 -2.958 -1.906 5.568 1.00 21.12 C HETATM 0 HG3 NLE A 4 -0.336 -2.416 4.886 1.00 53.53 H new HETATM 0 HG2 NLE A 4 0.208 -0.773 4.608 1.00 53.53 H new HETATM 0 HE3 NLE A 4 -3.382 -2.166 4.598 1.00 21.12 H new HETATM 0 HE2 NLE A 4 -2.584 -2.807 6.054 1.00 21.12 H new HETATM 0 HE1 NLE A 4 -3.728 -1.451 6.191 1.00 21.12 H new HETATM 0 HD3 NLE A 4 -1.411 -0.634 6.351 1.00 13.25 H new HETATM 0 HD2 NLE A 4 -2.197 -0.003 4.918 1.00 13.25 H new HETATM 0 HB3 NLE A 4 -1.365 -0.618 2.657 1.00 51.41 H new HETATM 0 HB2 NLE A 4 -1.818 -2.291 2.918 1.00 51.41 H new HETATM 0 HA NLE A 4 -0.359 -2.140 1.019 1.00 22.54 H new ATOM 26 N ASP A 5 1.336 -0.476 0.540 1.00 42.23 N ATOM 27 CA ASP A 5 2.330 0.567 0.155 1.00 14.33 C ATOM 28 C ASP A 5 1.701 1.995 0.223 1.00 70.04 C ATOM 29 O ASP A 5 0.702 2.261 -0.451 1.00 71.01 O ATOM 30 CB ASP A 5 2.822 0.275 -1.288 1.00 73.01 C ATOM 31 CG ASP A 5 3.796 -0.900 -1.433 1.00 3.02 C ATOM 32 OD1 ASP A 5 4.962 -0.780 -1.053 1.00 41.31 O ATOM 0 H ASP A 5 0.741 -0.776 -0.232 1.00 42.23 H new ATOM 0 HA ASP A 5 3.166 0.537 0.853 1.00 14.33 H new ATOM 0 HB2 ASP A 5 1.953 0.082 -1.917 1.00 73.01 H new ATOM 0 HB3 ASP A 5 3.304 1.172 -1.677 1.00 73.01 H new ATOM 37 N TRP A 6 2.299 2.924 0.996 1.00 0.00 N ATOM 38 CA TRP A 6 1.793 4.325 1.144 1.00 0.00 C ATOM 39 C TRP A 6 1.650 5.121 -0.218 1.00 0.00 C ATOM 40 O TRP A 6 2.592 5.069 -1.017 1.00 0.00 O ATOM 41 CB TRP A 6 2.743 5.040 2.153 1.00 0.00 C ATOM 42 CG TRP A 6 2.307 6.449 2.596 1.00 0.00 C ATOM 43 CD1 TRP A 6 2.567 7.649 1.896 1.00 0.00 C ATOM 44 CD2 TRP A 6 1.504 6.815 3.665 1.00 0.00 C ATOM 45 NE1 TRP A 6 1.945 8.757 2.501 1.00 0.00 N ATOM 46 CE2 TRP A 6 1.289 8.216 3.593 1.00 0.00 C ATOM 47 CE3 TRP A 6 0.883 6.047 4.680 1.00 0.00 C ATOM 48 CZ2 TRP A 6 0.450 8.854 4.534 1.00 0.00 C ATOM 49 CZ3 TRP A 6 0.065 6.701 5.603 1.00 0.00 C ATOM 50 CH2 TRP A 6 -0.149 8.083 5.532 1.00 0.00 C ATOM 0 H TRP A 6 3.143 2.737 1.537 1.00 0.00 H new ATOM 0 HA TRP A 6 0.769 4.295 1.516 1.00 0.00 H new ATOM 0 HB2 TRP A 6 2.839 4.414 3.040 1.00 0.00 H new ATOM 0 HB3 TRP A 6 3.734 5.111 1.704 1.00 0.00 H new ATOM 0 HD1 TRP A 6 3.171 7.709 1.003 1.00 0.00 H new ATOM 0 HE1 TRP A 6 1.972 9.732 2.204 1.00 0.00 H new ATOM 0 HE3 TRP A 6 1.039 4.980 4.739 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 0.275 9.919 4.482 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -0.412 6.130 6.386 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -0.788 8.560 6.261 1.00 0.00 H new ATOM 61 N PRO A 7 0.536 5.855 -0.534 1.00 22.14 N ATOM 62 CA PRO A 7 -0.589 6.158 0.413 1.00 10.30 C ATOM 63 C PRO A 7 -1.764 5.129 0.587 1.00 31.43 C ATOM 64 O PRO A 7 -2.765 5.452 1.231 1.00 11.54 O ATOM 65 CB PRO A 7 -1.046 7.519 -0.150 1.00 73.35 C ATOM 66 CG PRO A 7 -0.847 7.413 -1.662 1.00 73.14 C ATOM 67 CD PRO A 7 0.459 6.631 -1.791 1.00 50.35 C ATOM 0 HA PRO A 7 -0.245 6.128 1.447 1.00 10.30 H new ATOM 0 HB2 PRO A 7 -2.089 7.717 0.097 1.00 73.35 H new ATOM 0 HB3 PRO A 7 -0.458 8.336 0.268 1.00 73.35 H new ATOM 0 HG2 PRO A 7 -1.676 6.893 -2.141 1.00 73.14 H new ATOM 0 HG3 PRO A 7 -0.775 8.396 -2.128 1.00 73.14 H new ATOM 0 HD2 PRO A 7 0.449 5.978 -2.664 1.00 50.35 H new ATOM 0 HD3 PRO A 7 1.314 7.298 -1.902 1.00 50.35 H new HETATM 75 N 4J2 A 8 -1.627 3.897 0.077 1.00 55.11 N HETATM 76 CA 4J2 A 8 -2.588 2.778 0.308 1.00 24.43 C HETATM 77 CB 4J2 A 8 -2.045 1.800 1.396 1.00 10.34 C HETATM 78 CG 4J2 A 8 -1.767 2.316 2.815 1.00 12.23 C HETATM 79 CD1 4J2 A 8 -2.795 2.882 3.565 1.00 0.11 C HETATM 80 CD2 4J2 A 8 -0.516 2.107 3.393 1.00 72.21 C HETATM 81 CE1 4J2 A 8 -2.590 3.249 4.892 1.00 51.02 C HETATM 82 CZ1 4J2 A 8 -1.350 3.030 5.495 1.00 50.12 C HETATM 83 CZ2 4J2 A 8 -1.126 3.345 6.836 1.00 30.24 C HETATM 84 CZ3 4J2 A 8 0.115 3.098 7.415 1.00 44.51 C HETATM 85 CE2 4J2 A 8 -0.287 2.444 4.725 1.00 75.11 C HETATM 86 CE3 4J2 A 8 0.946 2.198 5.332 1.00 3.32 C HETATM 87 CE4 4J2 A 8 1.142 2.528 6.669 1.00 51.13 C HETATM 89 C 4J2 A 8 -2.877 1.965 -0.997 1.00 22.34 C HETATM 91 O 4J2 A 8 -4.039 1.732 -1.338 1.00 52.33 O ATOM 101 N ARG A 9 -1.814 1.465 -1.655 1.00 0.00 N ATOM 102 CA ARG A 9 -1.900 0.476 -2.754 1.00 0.00 C ATOM 103 C ARG A 9 -1.566 -0.931 -2.168 1.00 0.00 C ATOM 104 O ARG A 9 -0.506 -1.144 -1.565 1.00 0.00 O ATOM 105 CB ARG A 9 -0.896 0.840 -3.882 1.00 0.00 C ATOM 106 CG ARG A 9 -1.019 2.222 -4.582 1.00 0.00 C ATOM 107 CD ARG A 9 -2.290 2.455 -5.430 1.00 0.00 C ATOM 108 NE ARG A 9 -3.480 2.797 -4.605 1.00 0.00 N ATOM 109 CZ ARG A 9 -3.797 4.009 -4.146 1.00 0.00 C ATOM 110 NH1 ARG A 9 -3.111 5.095 -4.391 1.00 0.00 N ATOM 111 NH2 ARG A 9 -4.851 4.105 -3.404 1.00 0.00 N ATOM 0 H ARG A 9 -0.856 1.739 -1.437 1.00 0.00 H new ATOM 0 HA ARG A 9 -2.903 0.476 -3.181 1.00 0.00 H new ATOM 0 HB2 ARG A 9 0.108 0.771 -3.464 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -0.974 0.073 -4.652 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -0.972 2.997 -3.817 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -0.150 2.357 -5.226 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -2.104 3.259 -6.142 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -2.503 1.558 -6.011 1.00 0.00 H new ATOM 0 HE ARG A 9 -4.113 2.033 -4.368 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -2.271 5.049 -4.968 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -3.415 5.989 -4.005 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -5.402 3.274 -3.191 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -5.131 5.012 -3.031 1.00 0.00 H new ATOM 124 N TRP A 10 -2.477 -1.895 -2.343 1.00 0.00 N ATOM 125 CA TRP A 10 -2.315 -3.261 -1.788 1.00 0.00 C ATOM 126 C TRP A 10 -1.432 -4.178 -2.702 1.00 0.00 C ATOM 127 O TRP A 10 -1.588 -4.226 -3.927 1.00 0.00 O ATOM 128 CB TRP A 10 -3.742 -3.816 -1.532 1.00 0.00 C ATOM 129 CG TRP A 10 -3.769 -5.154 -0.794 1.00 0.00 C ATOM 130 CD1 TRP A 10 -3.833 -6.399 -1.432 1.00 0.00 C ATOM 131 CD2 TRP A 10 -3.568 -5.423 0.544 1.00 0.00 C ATOM 132 NE1 TRP A 10 -3.663 -7.464 -0.525 1.00 0.00 N ATOM 133 CE2 TRP A 10 -3.490 -6.830 0.698 1.00 0.00 C ATOM 134 CE3 TRP A 10 -3.373 -4.563 1.650 1.00 0.00 C ATOM 135 CZ2 TRP A 10 -3.203 -7.386 1.966 1.00 0.00 C ATOM 136 CZ3 TRP A 10 -3.102 -5.135 2.895 1.00 0.00 C ATOM 137 CH2 TRP A 10 -3.016 -6.525 3.051 1.00 0.00 C ATOM 0 H TRP A 10 -3.342 -1.762 -2.867 1.00 0.00 H new ATOM 0 HA TRP A 10 -1.764 -3.235 -0.848 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -4.307 -3.084 -0.955 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -4.252 -3.931 -2.488 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -3.993 -6.528 -2.492 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -3.666 -8.465 -0.721 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -3.432 -3.491 1.535 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -3.130 -8.456 2.094 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -2.956 -4.495 3.753 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -2.802 -6.938 4.026 1.00 0.00 H new ATOM 148 N LYS A 11 -0.541 -4.953 -2.069 1.00 74.43 N ATOM 149 CA LYS A 11 0.350 -5.924 -2.760 1.00 4.20 C ATOM 150 C LYS A 11 -0.404 -7.235 -3.163 1.00 11.04 C ATOM 151 O LYS A 11 -0.407 -8.257 -2.480 1.00 35.41 O ATOM 152 CB LYS A 11 1.565 -6.204 -1.829 1.00 41.10 C ATOM 153 CG LYS A 11 2.489 -5.020 -1.450 1.00 44.10 C ATOM 154 CD LYS A 11 3.298 -4.422 -2.622 1.00 33.11 C ATOM 155 CE LYS A 11 4.156 -3.204 -2.230 1.00 70.12 C ATOM 156 NZ LYS A 11 3.315 -2.009 -1.997 1.00 43.51 N ATOM 0 H LYS A 11 -0.409 -4.932 -1.058 1.00 74.43 H new ATOM 0 HA LYS A 11 0.700 -5.498 -3.700 1.00 4.20 H new ATOM 0 HB2 LYS A 11 1.182 -6.636 -0.904 1.00 41.10 H new ATOM 0 HB3 LYS A 11 2.181 -6.966 -2.306 1.00 41.10 H new ATOM 0 HG2 LYS A 11 1.881 -4.231 -1.008 1.00 44.10 H new ATOM 0 HG3 LYS A 11 3.185 -5.354 -0.681 1.00 44.10 H new ATOM 0 HD2 LYS A 11 3.948 -5.194 -3.034 1.00 33.11 H new ATOM 0 HD3 LYS A 11 2.609 -4.129 -3.414 1.00 33.11 H new ATOM 0 HE2 LYS A 11 4.726 -3.432 -1.329 1.00 70.12 H new ATOM 0 HE3 LYS A 11 4.878 -2.995 -3.019 1.00 70.12 H new ATOM 0 HZ2 LYS A 11 3.920 -1.205 -1.735 1.00 43.51 H new HETATM 168 N NH2 A 12 -1.084 -7.259 -4.292 1.00 24.35 N TER 171 NH2 A 12