USER MOD reduce.3.24.130724 H: found=0, std=0, add=65, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 78 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 HZ2 : 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 1.337 -3.672 2.862 1.00 1.42 C HETATM 2 O ACE A 3 1.046 -4.075 1.736 1.00 25.23 O HETATM 3 CH3 ACE A 3 2.052 -4.578 3.847 1.00 11.32 C HETATM 0 H1 ACE A 3 3.006 -4.131 4.126 1.00 11.32 H new HETATM 0 H2 ACE A 3 1.436 -4.705 4.737 1.00 11.32 H new HETATM 0 H3 ACE A 3 2.228 -5.550 3.386 1.00 11.32 H new HETATM 7 N NLE A 4 1.052 -2.454 3.323 1.00 24.32 N HETATM 8 CA NLE A 4 0.333 -1.419 2.532 1.00 22.54 C HETATM 9 C NLE A 4 1.280 -0.271 2.061 1.00 51.12 C HETATM 10 O NLE A 4 1.951 0.383 2.866 1.00 4.44 O HETATM 11 CB NLE A 4 -0.890 -0.940 3.358 1.00 51.41 C HETATM 12 CG NLE A 4 -0.650 -0.107 4.647 1.00 53.53 C HETATM 13 CD NLE A 4 -1.847 -0.055 5.613 1.00 13.25 C HETATM 14 CE NLE A 4 -2.932 0.947 5.204 1.00 21.12 C HETATM 0 HG3 NLE A 4 0.208 -0.521 5.176 1.00 53.53 H new HETATM 0 HG2 NLE A 4 -0.387 0.911 4.361 1.00 53.53 H new HETATM 0 HE3 NLE A 4 -2.506 1.949 5.165 1.00 21.12 H new HETATM 0 HE2 NLE A 4 -3.322 0.680 4.222 1.00 21.12 H new HETATM 0 HE1 NLE A 4 -3.741 0.925 5.934 1.00 21.12 H new HETATM 0 HD3 NLE A 4 -2.290 -1.048 5.680 1.00 13.25 H new HETATM 0 HD2 NLE A 4 -1.486 0.201 6.609 1.00 13.25 H new HETATM 0 HB3 NLE A 4 -1.522 -0.347 2.696 1.00 51.41 H new HETATM 0 HB2 NLE A 4 -1.463 -1.823 3.639 1.00 51.41 H new HETATM 0 HA NLE A 4 -0.036 -1.846 1.599 1.00 22.54 H new ATOM 26 N ASP A 5 1.307 -0.018 0.745 1.00 42.23 N ATOM 27 CA ASP A 5 2.197 1.003 0.123 1.00 14.33 C ATOM 28 C ASP A 5 1.402 2.293 -0.298 1.00 70.04 C ATOM 29 O ASP A 5 0.341 2.139 -0.917 1.00 71.01 O ATOM 30 CB ASP A 5 2.874 0.385 -1.124 1.00 73.01 C ATOM 31 CG ASP A 5 3.930 -0.694 -0.844 1.00 3.02 C ATOM 32 OD1 ASP A 5 4.881 -0.453 -0.102 1.00 41.31 O ATOM 0 H ASP A 5 0.718 -0.509 0.073 1.00 42.23 H new ATOM 0 HA ASP A 5 2.944 1.299 0.860 1.00 14.33 H new ATOM 0 HB2 ASP A 5 2.100 -0.047 -1.758 1.00 73.01 H new ATOM 0 HB3 ASP A 5 3.343 1.187 -1.695 1.00 73.01 H new ATOM 37 N PRO A 6 1.835 3.562 -0.016 1.00 64.04 N ATOM 38 CA PRO A 6 1.037 4.782 -0.339 1.00 44.43 C ATOM 39 C PRO A 6 0.778 5.045 -1.871 1.00 31.44 C ATOM 40 O PRO A 6 1.725 4.886 -2.652 1.00 1.02 O ATOM 41 CB PRO A 6 1.829 5.903 0.367 1.00 53.11 C ATOM 42 CG PRO A 6 3.251 5.362 0.518 1.00 4.15 C ATOM 43 CD PRO A 6 3.058 3.866 0.752 1.00 41.55 C ATOM 0 HA PRO A 6 0.008 4.693 0.009 1.00 44.43 H new ATOM 0 HB2 PRO A 6 1.818 6.821 -0.220 1.00 53.11 H new ATOM 0 HB3 PRO A 6 1.394 6.140 1.338 1.00 53.11 H new ATOM 0 HG2 PRO A 6 3.847 5.552 -0.375 1.00 4.15 H new ATOM 0 HG3 PRO A 6 3.770 5.832 1.353 1.00 4.15 H new ATOM 0 HD2 PRO A 6 3.911 3.289 0.396 1.00 41.55 H new ATOM 0 HD3 PRO A 6 2.937 3.636 1.811 1.00 41.55 H new ATOM 51 N PRO A 7 -0.447 5.423 -2.359 1.00 22.14 N ATOM 52 CA PRO A 7 -1.607 5.857 -1.515 1.00 10.30 C ATOM 53 C PRO A 7 -2.639 4.755 -1.059 1.00 31.43 C ATOM 54 O PRO A 7 -3.854 4.969 -1.085 1.00 11.54 O ATOM 55 CB PRO A 7 -2.211 6.929 -2.450 1.00 73.35 C ATOM 56 CG PRO A 7 -2.011 6.378 -3.864 1.00 73.14 C ATOM 57 CD PRO A 7 -0.643 5.706 -3.797 1.00 50.35 C ATOM 0 HA PRO A 7 -1.301 6.189 -0.523 1.00 10.30 H new ATOM 0 HB2 PRO A 7 -3.267 7.091 -2.235 1.00 73.35 H new ATOM 0 HB3 PRO A 7 -1.710 7.889 -2.326 1.00 73.35 H new ATOM 0 HG2 PRO A 7 -2.794 5.668 -4.132 1.00 73.14 H new ATOM 0 HG3 PRO A 7 -2.031 7.172 -4.610 1.00 73.14 H new ATOM 0 HD2 PRO A 7 -0.619 4.791 -4.390 1.00 50.35 H new ATOM 0 HD3 PRO A 7 0.140 6.358 -4.185 1.00 50.35 H new HETATM 65 N 4J2 A 8 -2.152 3.603 -0.576 1.00 55.11 N HETATM 66 CA 4J2 A 8 -2.977 2.529 0.037 1.00 24.43 C HETATM 67 CB 4J2 A 8 -2.307 1.991 1.339 1.00 10.34 C HETATM 68 CG 4J2 A 8 -1.762 2.988 2.369 1.00 12.23 C HETATM 69 CD1 4J2 A 8 -0.395 3.058 2.615 1.00 0.11 C HETATM 70 CD2 4J2 A 8 -2.629 3.838 3.038 1.00 72.21 C HETATM 71 CE1 4J2 A 8 0.130 3.989 3.497 1.00 51.02 C HETATM 72 CZ1 4J2 A 8 -0.720 4.872 4.158 1.00 50.12 C HETATM 73 CZ2 4J2 A 8 -0.216 5.828 5.034 1.00 30.24 C HETATM 74 CZ3 4J2 A 8 -1.083 6.698 5.692 1.00 44.51 C HETATM 75 CE2 4J2 A 8 -2.139 4.793 3.931 1.00 75.11 C HETATM 76 CE3 4J2 A 8 -2.987 5.673 4.605 1.00 3.32 C HETATM 77 CE4 4J2 A 8 -2.457 6.619 5.480 1.00 51.13 C HETATM 78 C 4J2 A 8 -3.249 1.363 -0.966 1.00 22.34 C HETATM 80 O 4J2 A 8 -4.402 1.043 -1.261 1.00 52.33 O ATOM 91 N ARG A 9 -2.172 0.725 -1.458 1.00 0.00 N ATOM 92 CA ARG A 9 -2.230 -0.492 -2.303 1.00 0.00 C ATOM 93 C ARG A 9 -1.529 -1.663 -1.543 1.00 0.00 C ATOM 94 O ARG A 9 -0.452 -1.503 -0.956 1.00 0.00 O ATOM 95 CB ARG A 9 -1.542 -0.219 -3.666 1.00 0.00 C ATOM 96 CG ARG A 9 -2.060 0.974 -4.513 1.00 0.00 C ATOM 97 CD ARG A 9 -3.529 0.863 -4.967 1.00 0.00 C ATOM 98 NE ARG A 9 -3.982 2.136 -5.586 1.00 0.00 N ATOM 99 CZ ARG A 9 -4.541 3.161 -4.937 1.00 0.00 C ATOM 100 NH1 ARG A 9 -4.765 3.189 -3.648 1.00 0.00 N ATOM 101 NH2 ARG A 9 -4.877 4.195 -5.638 1.00 0.00 N ATOM 0 H ARG A 9 -1.219 1.042 -1.279 1.00 0.00 H new ATOM 0 HA ARG A 9 -3.266 -0.767 -2.501 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -0.480 -0.061 -3.479 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -1.628 -1.122 -4.271 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -1.943 1.889 -3.933 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -1.429 1.074 -5.396 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -3.634 0.047 -5.682 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -4.162 0.622 -4.113 1.00 0.00 H new ATOM 0 HE ARG A 9 -3.855 2.236 -6.593 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -4.508 2.390 -3.068 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -5.197 4.010 -3.223 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -4.712 4.204 -6.645 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -5.307 5.001 -5.184 1.00 0.00 H new ATOM 114 N TRP A 10 -2.154 -2.849 -1.539 1.00 0.00 N ATOM 115 CA TRP A 10 -1.714 -3.982 -0.693 1.00 0.00 C ATOM 116 C TRP A 10 -0.748 -4.944 -1.453 1.00 0.00 C ATOM 117 O TRP A 10 -1.055 -5.487 -2.518 1.00 0.00 O ATOM 118 CB TRP A 10 -2.991 -4.683 -0.168 1.00 0.00 C ATOM 119 CG TRP A 10 -2.731 -5.835 0.808 1.00 0.00 C ATOM 120 CD1 TRP A 10 -2.654 -7.186 0.437 1.00 0.00 C ATOM 121 CD2 TRP A 10 -2.396 -5.789 2.145 1.00 0.00 C ATOM 122 NE1 TRP A 10 -2.279 -8.006 1.521 1.00 0.00 N ATOM 123 CE2 TRP A 10 -2.115 -7.112 2.570 1.00 0.00 C ATOM 124 CE3 TRP A 10 -2.252 -4.700 3.037 1.00 0.00 C ATOM 125 CZ2 TRP A 10 -1.681 -7.351 3.894 1.00 0.00 C ATOM 126 CZ3 TRP A 10 -1.831 -4.960 4.342 1.00 0.00 C ATOM 127 CH2 TRP A 10 -1.548 -6.266 4.765 1.00 0.00 C ATOM 0 H TRP A 10 -2.971 -3.055 -2.114 1.00 0.00 H new ATOM 0 HA TRP A 10 -1.124 -3.625 0.151 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -3.620 -3.942 0.325 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -3.556 -5.065 -1.018 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -2.857 -7.553 -0.558 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -2.157 -9.019 1.532 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -2.463 -3.691 2.715 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -1.456 -8.354 4.226 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -1.721 -4.141 5.038 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -1.222 -6.437 5.780 1.00 0.00 H new ATOM 138 N LYS A 11 0.389 -5.192 -0.807 1.00 74.43 N ATOM 139 CA LYS A 11 1.339 -6.279 -1.165 1.00 4.20 C ATOM 140 C LYS A 11 1.204 -7.505 -0.203 1.00 11.04 C ATOM 141 O LYS A 11 0.968 -8.630 -0.636 1.00 35.41 O ATOM 142 CB LYS A 11 2.769 -5.673 -1.177 1.00 41.10 C ATOM 143 CG LYS A 11 3.080 -4.782 -2.403 1.00 44.10 C ATOM 144 CD LYS A 11 4.462 -4.088 -2.359 1.00 33.11 C ATOM 145 CE LYS A 11 4.673 -3.005 -1.276 1.00 70.12 C ATOM 146 NZ LYS A 11 3.755 -1.862 -1.464 1.00 43.51 N ATOM 0 H LYS A 11 0.695 -4.642 -0.004 1.00 74.43 H new ATOM 0 HA LYS A 11 1.110 -6.673 -2.155 1.00 4.20 H new ATOM 0 HB2 LYS A 11 2.907 -5.083 -0.271 1.00 41.10 H new ATOM 0 HB3 LYS A 11 3.494 -6.486 -1.142 1.00 41.10 H new ATOM 0 HG2 LYS A 11 3.023 -5.393 -3.304 1.00 44.10 H new ATOM 0 HG3 LYS A 11 2.307 -4.018 -2.487 1.00 44.10 H new ATOM 0 HD2 LYS A 11 5.222 -4.857 -2.221 1.00 33.11 H new ATOM 0 HD3 LYS A 11 4.643 -3.632 -3.333 1.00 33.11 H new ATOM 0 HE2 LYS A 11 4.515 -3.441 -0.289 1.00 70.12 H new ATOM 0 HE3 LYS A 11 5.704 -2.653 -1.308 1.00 70.12 H new ATOM 0 HZ3 LYS A 11 3.924 -1.155 -0.720 1.00 43.51 H new HETATM 158 N NH2 A 12 1.345 -7.380 1.108 1.00 24.35 N TER 161 NH2 A 12