USER MOD reduce.3.24.130724 H: found=0, std=0, add=75, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 77 hydrogens (25 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 8 DPN H2 : A 8 DPN N : A 7 PRO 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 2.999 -4.311 0.240 1.00 1.42 C HETATM 2 O ACE A 3 1.825 -4.506 -0.076 1.00 25.23 O HETATM 3 CH3 ACE A 3 4.015 -5.436 0.181 1.00 11.32 C HETATM 0 H1 ACE A 3 4.815 -5.168 -0.510 1.00 11.32 H new HETATM 0 H2 ACE A 3 4.433 -5.601 1.174 1.00 11.32 H new HETATM 0 H3 ACE A 3 3.528 -6.348 -0.164 1.00 11.32 H new HETATM 7 N NLE A 4 3.487 -3.135 0.631 1.00 24.32 N HETATM 8 CA NLE A 4 2.638 -1.935 0.872 1.00 22.54 C HETATM 9 C NLE A 4 3.290 -0.651 0.273 1.00 51.12 C HETATM 10 O NLE A 4 4.482 -0.379 0.446 1.00 4.44 O HETATM 11 CB NLE A 4 2.428 -1.798 2.401 1.00 51.41 C HETATM 12 CG NLE A 4 1.362 -0.773 2.849 1.00 53.53 C HETATM 13 CD NLE A 4 1.129 -0.740 4.372 1.00 13.25 C HETATM 14 CE NLE A 4 2.267 -0.079 5.165 1.00 21.12 C HETATM 0 HG3 NLE A 4 1.664 0.220 2.516 1.00 53.53 H new HETATM 0 HG2 NLE A 4 0.420 -1.003 2.352 1.00 53.53 H new HETATM 0 HE3 NLE A 4 3.195 -0.625 4.994 1.00 21.12 H new HETATM 0 HE2 NLE A 4 2.388 0.953 4.836 1.00 21.12 H new HETATM 0 HE1 NLE A 4 2.027 -0.095 6.228 1.00 21.12 H new HETATM 0 HD3 NLE A 4 0.201 -0.206 4.576 1.00 13.25 H new HETATM 0 HD2 NLE A 4 0.995 -1.761 4.731 1.00 13.25 H new HETATM 0 HB3 NLE A 4 2.154 -2.775 2.799 1.00 51.41 H new HETATM 0 HB2 NLE A 4 3.380 -1.524 2.855 1.00 51.41 H new HETATM 0 HA NLE A 4 1.676 -2.055 0.374 1.00 22.54 H new HETATM 0 H NLE A 4 4.370 -3.043 0.129 1.00 24.32 H new ATOM 26 N ASP A 5 2.457 0.161 -0.384 1.00 42.23 N ATOM 27 CA ASP A 5 2.856 1.466 -0.962 1.00 14.33 C ATOM 28 C ASP A 5 2.119 2.632 -0.204 1.00 70.04 C ATOM 29 O ASP A 5 0.887 2.712 -0.304 1.00 71.01 O ATOM 30 CB ASP A 5 2.486 1.490 -2.464 1.00 73.01 C ATOM 31 CG ASP A 5 3.321 0.608 -3.400 1.00 3.02 C ATOM 32 OD1 ASP A 5 4.391 1.025 -3.843 1.00 41.31 O ATOM 0 H ASP A 5 1.474 -0.064 -0.536 1.00 42.23 H new ATOM 0 HA ASP A 5 3.932 1.603 -0.853 1.00 14.33 H new ATOM 0 HB2 ASP A 5 1.442 1.193 -2.561 1.00 73.01 H new ATOM 0 HB3 ASP A 5 2.558 2.520 -2.814 1.00 73.01 H new ATOM 37 N PRO A 6 2.801 3.572 0.514 1.00 64.04 N ATOM 38 CA PRO A 6 2.157 4.793 1.085 1.00 44.43 C ATOM 39 C PRO A 6 1.472 5.770 0.054 1.00 31.44 C ATOM 40 O PRO A 6 2.017 5.927 -1.046 1.00 1.02 O ATOM 41 CB PRO A 6 3.334 5.471 1.819 1.00 53.11 C ATOM 42 CG PRO A 6 4.344 4.355 2.093 1.00 4.15 C ATOM 43 CD PRO A 6 4.224 3.446 0.872 1.00 41.55 C ATOM 0 HA PRO A 6 1.308 4.523 1.712 1.00 44.43 H new ATOM 0 HB2 PRO A 6 3.776 6.258 1.208 1.00 53.11 H new ATOM 0 HB3 PRO A 6 3.002 5.936 2.747 1.00 53.11 H new ATOM 0 HG2 PRO A 6 5.355 4.748 2.201 1.00 4.15 H new ATOM 0 HG3 PRO A 6 4.110 3.821 3.014 1.00 4.15 H new ATOM 0 HD2 PRO A 6 4.876 3.769 0.061 1.00 41.55 H new ATOM 0 HD3 PRO A 6 4.493 2.416 1.106 1.00 41.55 H new ATOM 51 N PRO A 7 0.312 6.443 0.328 1.00 22.14 N ATOM 52 CA PRO A 7 -0.387 6.437 1.651 1.00 10.30 C ATOM 53 C PRO A 7 -1.269 5.204 2.055 1.00 31.43 C ATOM 54 O PRO A 7 -1.732 5.156 3.198 1.00 11.54 O ATOM 55 CB PRO A 7 -1.214 7.737 1.546 1.00 73.35 C ATOM 56 CG PRO A 7 -1.543 7.887 0.060 1.00 73.14 C ATOM 57 CD PRO A 7 -0.278 7.392 -0.640 1.00 50.35 C ATOM 0 HA PRO A 7 0.344 6.368 2.456 1.00 10.30 H new ATOM 0 HB2 PRO A 7 -2.122 7.675 2.146 1.00 73.35 H new ATOM 0 HB3 PRO A 7 -0.648 8.594 1.912 1.00 73.35 H new ATOM 0 HG2 PRO A 7 -2.414 7.294 -0.220 1.00 73.14 H new ATOM 0 HG3 PRO A 7 -1.765 8.922 -0.199 1.00 73.14 H new ATOM 0 HD2 PRO A 7 -0.509 6.905 -1.587 1.00 50.35 H new ATOM 0 HD3 PRO A 7 0.404 8.213 -0.862 1.00 50.35 H new HETATM 65 N DPN A 8 -1.475 4.209 1.174 1.00 0.00 N HETATM 66 CA DPN A 8 -2.209 2.953 1.509 1.00 0.00 C HETATM 67 C DPN A 8 -2.770 2.236 0.240 1.00 0.00 C HETATM 68 O DPN A 8 -3.973 1.986 0.147 1.00 0.00 O HETATM 69 CB DPN A 8 -1.303 2.005 2.359 1.00 0.00 C HETATM 70 CG DPN A 8 -2.062 0.942 3.168 1.00 0.00 C HETATM 71 CD1 DPN A 8 -2.474 1.226 4.475 1.00 0.00 C HETATM 72 CD2 DPN A 8 -2.316 -0.324 2.629 1.00 0.00 C HETATM 73 CE1 DPN A 8 -3.123 0.254 5.234 1.00 0.00 C HETATM 74 CE2 DPN A 8 -2.962 -1.295 3.390 1.00 0.00 C HETATM 75 CZ DPN A 8 -3.364 -1.006 4.692 1.00 0.00 C HETATM 0 HZ DPN A 8 -3.868 -1.767 5.288 1.00 0.00 H new HETATM 0 HE2 DPN A 8 -3.153 -2.281 2.967 1.00 0.00 H new HETATM 0 HE1 DPN A 8 -3.442 0.480 6.252 1.00 0.00 H new HETATM 0 HD2 DPN A 8 -2.007 -0.551 1.609 1.00 0.00 H new HETATM 0 HD1 DPN A 8 -2.286 2.212 4.901 1.00 0.00 H new HETATM 0 HB3 DPN A 8 -0.602 1.502 1.693 1.00 0.00 H new HETATM 0 HB2 DPN A 8 -0.712 2.610 3.046 1.00 0.00 H new HETATM 0 HA DPN A 8 -3.077 3.226 2.110 1.00 0.00 H new HETATM 0 H DPN A 8 -1.389 4.505 0.202 1.00 0.00 H new ATOM 85 N ARG A 9 -1.883 1.831 -0.689 1.00 61.01 N ATOM 86 CA ARG A 9 -2.190 0.805 -1.718 1.00 53.23 C ATOM 87 C ARG A 9 -1.390 -0.485 -1.382 1.00 34.42 C ATOM 88 O ARG A 9 -0.160 -0.499 -1.276 1.00 75.42 O ATOM 89 CB ARG A 9 -1.861 1.383 -3.112 1.00 42.11 C ATOM 90 CG ARG A 9 -2.032 0.488 -4.369 1.00 51.03 C ATOM 91 CD ARG A 9 -3.465 -0.008 -4.670 1.00 32.53 C ATOM 92 NE ARG A 9 -3.647 -1.419 -4.226 1.00 61.34 N ATOM 93 CZ ARG A 9 -4.793 -2.096 -4.240 1.00 21.04 C ATOM 94 NH1 ARG A 9 -5.947 -1.572 -4.573 1.00 62.52 N ATOM 95 NH2 ARG A 9 -4.756 -3.350 -3.901 1.00 5.43 N ATOM 0 H ARG A 9 -0.935 2.201 -0.752 1.00 61.01 H new ATOM 0 HA ARG A 9 -3.247 0.539 -1.725 1.00 53.23 H new ATOM 0 HB2 ARG A 9 -2.482 2.268 -3.254 1.00 42.11 H new ATOM 0 HB3 ARG A 9 -0.825 1.721 -3.090 1.00 42.11 H new ATOM 0 HG2 ARG A 9 -1.674 1.044 -5.235 1.00 51.03 H new ATOM 0 HG3 ARG A 9 -1.385 -0.382 -4.259 1.00 51.03 H new ATOM 0 HD2 ARG A 9 -4.189 0.632 -4.165 1.00 32.53 H new ATOM 0 HD3 ARG A 9 -3.663 0.069 -5.739 1.00 32.53 H new ATOM 0 HE ARG A 9 -2.821 -1.909 -3.881 1.00 61.34 H new ATOM 0 HH11 ARG A 9 -6.002 -0.590 -4.842 1.00 62.52 H new ATOM 0 HH12 ARG A 9 -6.790 -2.146 -4.563 1.00 62.52 H new ATOM 0 HH21 ARG A 9 -3.870 -3.781 -3.637 1.00 5.43 H new ATOM 0 HH22 ARG A 9 -5.613 -3.903 -3.899 1.00 5.43 H new ATOM 109 N TRP A 10 -2.129 -1.585 -1.240 1.00 0.00 N ATOM 110 CA TRP A 10 -1.544 -2.921 -0.982 1.00 0.00 C ATOM 111 C TRP A 10 -1.218 -3.657 -2.321 1.00 0.00 C ATOM 112 O TRP A 10 -2.004 -3.666 -3.276 1.00 0.00 O ATOM 113 CB TRP A 10 -2.536 -3.687 -0.074 1.00 0.00 C ATOM 114 CG TRP A 10 -2.008 -5.029 0.427 1.00 0.00 C ATOM 115 CD1 TRP A 10 -2.241 -6.256 -0.211 1.00 0.00 C ATOM 116 CD2 TRP A 10 -1.131 -5.299 1.458 1.00 0.00 C ATOM 117 NE1 TRP A 10 -1.523 -7.307 0.393 1.00 0.00 N ATOM 118 CE2 TRP A 10 -0.836 -6.686 1.426 1.00 0.00 C ATOM 119 CE3 TRP A 10 -0.513 -4.452 2.411 1.00 0.00 C ATOM 120 CZ2 TRP A 10 0.082 -7.235 2.350 1.00 0.00 C ATOM 121 CZ3 TRP A 10 0.378 -5.021 3.323 1.00 0.00 C ATOM 122 CH2 TRP A 10 0.675 -6.390 3.291 1.00 0.00 C ATOM 0 H TRP A 10 -3.147 -1.586 -1.299 1.00 0.00 H new ATOM 0 HA TRP A 10 -0.586 -2.847 -0.467 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -2.784 -3.062 0.784 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -3.462 -3.855 -0.625 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -2.893 -6.380 -1.063 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -1.511 -8.293 0.132 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -0.726 -3.393 2.431 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 0.320 -8.288 2.329 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 0.847 -4.394 4.067 1.00 0.00 H new ATOM 0 HH2 TRP A 10 1.374 -6.799 4.006 1.00 0.00 H new ATOM 133 N LYS A 11 -0.042 -4.282 -2.339 1.00 74.43 N ATOM 134 CA LYS A 11 0.513 -5.008 -3.512 1.00 4.20 C ATOM 135 C LYS A 11 0.944 -6.483 -3.224 1.00 11.04 C ATOM 136 O LYS A 11 0.729 -7.369 -4.047 1.00 35.41 O ATOM 137 CB LYS A 11 1.615 -4.130 -4.162 1.00 41.10 C ATOM 138 CG LYS A 11 2.824 -3.700 -3.297 1.00 44.10 C ATOM 139 CD LYS A 11 3.884 -2.844 -4.026 1.00 33.11 C ATOM 140 CE LYS A 11 3.431 -1.516 -4.673 1.00 70.12 C ATOM 141 NZ LYS A 11 2.799 -0.583 -3.710 1.00 43.51 N ATOM 0 H LYS A 11 0.576 -4.306 -1.528 1.00 74.43 H new ATOM 0 HA LYS A 11 -0.288 -5.153 -4.237 1.00 4.20 H new ATOM 0 HB2 LYS A 11 2.002 -4.670 -5.027 1.00 41.10 H new ATOM 0 HB3 LYS A 11 1.138 -3.225 -4.538 1.00 41.10 H new ATOM 0 HG2 LYS A 11 2.455 -3.139 -2.439 1.00 44.10 H new ATOM 0 HG3 LYS A 11 3.309 -4.595 -2.908 1.00 44.10 H new ATOM 0 HD2 LYS A 11 4.675 -2.614 -3.312 1.00 33.11 H new ATOM 0 HD3 LYS A 11 4.330 -3.460 -4.807 1.00 33.11 H new ATOM 0 HE2 LYS A 11 4.293 -1.029 -5.129 1.00 70.12 H new ATOM 0 HE3 LYS A 11 2.726 -1.732 -5.476 1.00 70.12 H new ATOM 0 HZ2 LYS A 11 2.517 0.288 -4.204 1.00 43.51 H new HETATM 153 N NH2 A 12 1.552 -6.844 -2.106 1.00 24.35 N TER 156 NH2 A 12