USER MOD reduce.3.24.130724 H: found=0, std=0, add=66, 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 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 1.063 -3.684 3.433 1.00 1.42 C HETATM 2 O ACE A 3 0.498 -4.337 2.555 1.00 25.23 O HETATM 3 CH3 ACE A 3 1.650 -4.370 4.650 1.00 11.32 C HETATM 0 H1 ACE A 3 2.722 -4.175 4.696 1.00 11.32 H new HETATM 0 H2 ACE A 3 1.172 -3.985 5.551 1.00 11.32 H new HETATM 0 H3 ACE A 3 1.479 -5.444 4.580 1.00 11.32 H new HETATM 7 N NLE A 4 1.193 -2.355 3.401 1.00 24.32 N HETATM 8 CA NLE A 4 0.569 -1.512 2.350 1.00 22.54 C HETATM 9 C NLE A 4 1.410 -0.250 1.967 1.00 51.12 C HETATM 10 O NLE A 4 2.002 0.423 2.818 1.00 4.44 O HETATM 11 CB NLE A 4 -0.891 -1.192 2.765 1.00 51.41 C HETATM 12 CG NLE A 4 -1.141 -0.319 4.020 1.00 53.53 C HETATM 13 CD NLE A 4 -2.630 -0.223 4.394 1.00 13.25 C HETATM 14 CE NLE A 4 -2.864 0.755 5.551 1.00 21.12 C HETATM 0 HG3 NLE A 4 -0.586 -0.734 4.862 1.00 53.53 H new HETATM 0 HG2 NLE A 4 -0.750 0.683 3.843 1.00 53.53 H new HETATM 0 HE3 NLE A 4 -2.312 0.419 6.429 1.00 21.12 H new HETATM 0 HE2 NLE A 4 -2.519 1.748 5.263 1.00 21.12 H new HETATM 0 HE1 NLE A 4 -3.928 0.794 5.785 1.00 21.12 H new HETATM 0 HD3 NLE A 4 -3.203 0.099 3.524 1.00 13.25 H new HETATM 0 HD2 NLE A 4 -2.999 -1.210 4.672 1.00 13.25 H new HETATM 0 HB3 NLE A 4 -1.373 -0.699 1.920 1.00 51.41 H new HETATM 0 HB2 NLE A 4 -1.406 -2.141 2.916 1.00 51.41 H new HETATM 0 HA NLE A 4 0.548 -2.079 1.419 1.00 22.54 H new HETATM 0 H NLE A 4 2.092 -2.087 3.803 1.00 24.32 H new ATOM 26 N ASP A 5 1.433 0.073 0.663 1.00 42.23 N ATOM 27 CA ASP A 5 2.271 1.167 0.090 1.00 14.33 C ATOM 28 C ASP A 5 1.412 2.410 -0.357 1.00 70.04 C ATOM 29 O ASP A 5 0.437 2.203 -1.091 1.00 71.01 O ATOM 30 CB ASP A 5 3.037 0.614 -1.138 1.00 73.01 C ATOM 31 CG ASP A 5 4.174 -0.367 -0.827 1.00 3.02 C ATOM 32 OD1 ASP A 5 5.255 0.054 -0.416 1.00 41.31 O ATOM 0 H ASP A 5 0.872 -0.414 -0.036 1.00 42.23 H new ATOM 0 HA ASP A 5 2.958 1.505 0.866 1.00 14.33 H new ATOM 0 HB2 ASP A 5 2.323 0.117 -1.795 1.00 73.01 H new ATOM 0 HB3 ASP A 5 3.450 1.455 -1.694 1.00 73.01 H new ATOM 37 N PRO A 6 1.730 3.695 -0.001 1.00 64.04 N ATOM 38 CA PRO A 6 0.932 4.886 -0.422 1.00 44.43 C ATOM 39 C PRO A 6 0.592 5.082 -1.947 1.00 31.44 C ATOM 40 O PRO A 6 1.476 4.817 -2.771 1.00 1.02 O ATOM 41 CB PRO A 6 1.795 6.052 0.095 1.00 53.11 C ATOM 42 CG PRO A 6 2.509 5.508 1.328 1.00 4.15 C ATOM 43 CD PRO A 6 2.760 4.035 1.003 1.00 41.55 C ATOM 0 HA PRO A 6 -0.076 4.789 -0.019 1.00 44.43 H new ATOM 0 HB2 PRO A 6 2.509 6.378 -0.661 1.00 53.11 H new ATOM 0 HB3 PRO A 6 1.179 6.916 0.346 1.00 53.11 H new ATOM 0 HG2 PRO A 6 3.443 6.039 1.513 1.00 4.15 H new ATOM 0 HG3 PRO A 6 1.897 5.619 2.223 1.00 4.15 H new ATOM 0 HD2 PRO A 6 3.764 3.882 0.608 1.00 41.55 H new ATOM 0 HD3 PRO A 6 2.668 3.411 1.892 1.00 41.55 H new ATOM 51 N PRO A 7 -0.624 5.548 -2.378 1.00 22.14 N ATOM 52 CA PRO A 7 -1.770 5.928 -1.484 1.00 10.30 C ATOM 53 C PRO A 7 -2.616 4.823 -0.752 1.00 31.43 C ATOM 54 O PRO A 7 -3.632 5.150 -0.134 1.00 11.54 O ATOM 55 CB PRO A 7 -2.665 6.748 -2.445 1.00 73.35 C ATOM 56 CG PRO A 7 -1.776 7.164 -3.615 1.00 73.14 C ATOM 57 CD PRO A 7 -0.839 5.972 -3.776 1.00 50.35 C ATOM 0 HA PRO A 7 -1.357 6.426 -0.607 1.00 10.30 H new ATOM 0 HB2 PRO A 7 -3.510 6.153 -2.792 1.00 73.35 H new ATOM 0 HB3 PRO A 7 -3.077 7.622 -1.941 1.00 73.35 H new ATOM 0 HG2 PRO A 7 -2.357 7.345 -4.519 1.00 73.14 H new ATOM 0 HG3 PRO A 7 -1.228 8.081 -3.399 1.00 73.14 H new ATOM 0 HD2 PRO A 7 -1.288 5.181 -4.376 1.00 50.35 H new ATOM 0 HD3 PRO A 7 0.095 6.252 -4.264 1.00 50.35 H new HETATM 65 N 4J2 A 8 -2.206 3.546 -0.801 1.00 55.11 N HETATM 66 CA 4J2 A 8 -2.909 2.411 -0.144 1.00 24.43 C HETATM 67 CB 4J2 A 8 -2.164 1.942 1.137 1.00 10.34 C HETATM 68 CG 4J2 A 8 -1.774 2.962 2.211 1.00 12.23 C HETATM 69 CD1 4J2 A 8 -0.448 3.062 2.617 1.00 0.11 C HETATM 70 CD2 4J2 A 8 -2.735 3.786 2.780 1.00 72.21 C HETATM 71 CE1 4J2 A 8 -0.054 3.998 3.561 1.00 51.02 C HETATM 72 CZ1 4J2 A 8 -0.991 4.872 4.104 1.00 50.12 C HETATM 73 CZ2 4J2 A 8 -0.608 5.865 5.001 1.00 30.24 C HETATM 74 CZ3 4J2 A 8 -1.562 6.730 5.532 1.00 44.51 C HETATM 75 CE2 4J2 A 8 -2.372 4.759 3.714 1.00 75.11 C HETATM 76 CE3 4J2 A 8 -3.308 5.636 4.262 1.00 3.32 C HETATM 77 CE4 4J2 A 8 -2.902 6.614 5.167 1.00 51.13 C HETATM 78 C 4J2 A 8 -3.092 1.198 -1.115 1.00 22.34 C HETATM 80 O 4J2 A 8 -4.194 0.662 -1.237 1.00 52.33 O ATOM 91 N ARG A 9 -1.990 0.722 -1.729 1.00 0.00 N ATOM 92 CA ARG A 9 -1.932 -0.586 -2.424 1.00 0.00 C ATOM 93 C ARG A 9 -1.433 -1.680 -1.428 1.00 0.00 C ATOM 94 O ARG A 9 -0.412 -1.502 -0.754 1.00 0.00 O ATOM 95 CB ARG A 9 -0.953 -0.526 -3.626 1.00 0.00 C ATOM 96 CG ARG A 9 -1.226 0.485 -4.770 1.00 0.00 C ATOM 97 CD ARG A 9 -0.538 1.853 -4.591 1.00 0.00 C ATOM 98 NE ARG A 9 -0.693 2.625 -5.852 1.00 0.00 N ATOM 99 CZ ARG A 9 0.170 3.518 -6.333 1.00 0.00 C ATOM 100 NH1 ARG A 9 1.267 3.895 -5.731 1.00 0.00 N ATOM 101 NH2 ARG A 9 -0.110 4.050 -7.479 1.00 0.00 N ATOM 0 H ARG A 9 -1.109 1.235 -1.758 1.00 0.00 H new ATOM 0 HA ARG A 9 -2.931 -0.828 -2.788 1.00 0.00 H new ATOM 0 HB2 ARG A 9 0.041 -0.315 -3.231 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -0.915 -1.521 -4.069 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -0.896 0.047 -5.712 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -2.302 0.641 -4.851 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -0.984 2.395 -3.757 1.00 0.00 H new ATOM 0 HD3 ARG A 9 0.518 1.719 -4.356 1.00 0.00 H new ATOM 0 HE ARG A 9 -1.537 2.455 -6.399 1.00 0.00 H new ATOM 0 HH11 ARG A 9 1.514 3.498 -4.824 1.00 0.00 H new ATOM 0 HH12 ARG A 9 1.877 4.586 -6.168 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -0.961 3.780 -7.972 1.00 0.00 H new ATOM 0 HH22 ARG A 9 0.520 4.739 -7.889 1.00 0.00 H new ATOM 114 N TRP A 10 -2.120 -2.827 -1.354 1.00 0.00 N ATOM 115 CA TRP A 10 -1.744 -3.928 -0.432 1.00 0.00 C ATOM 116 C TRP A 10 -0.631 -4.841 -1.048 1.00 0.00 C ATOM 117 O TRP A 10 -0.679 -5.238 -2.215 1.00 0.00 O ATOM 118 CB TRP A 10 -3.053 -4.676 -0.075 1.00 0.00 C ATOM 119 CG TRP A 10 -2.895 -5.800 0.950 1.00 0.00 C ATOM 120 CD1 TRP A 10 -2.723 -7.153 0.622 1.00 0.00 C ATOM 121 CD2 TRP A 10 -2.764 -5.725 2.323 1.00 0.00 C ATOM 122 NE1 TRP A 10 -2.468 -7.942 1.763 1.00 0.00 N ATOM 123 CE2 TRP A 10 -2.489 -7.028 2.807 1.00 0.00 C ATOM 124 CE3 TRP A 10 -2.821 -4.625 3.211 1.00 0.00 C ATOM 125 CZ2 TRP A 10 -2.249 -7.235 4.186 1.00 0.00 C ATOM 126 CZ3 TRP A 10 -2.582 -4.850 4.568 1.00 0.00 C ATOM 127 CH2 TRP A 10 -2.297 -6.136 5.048 1.00 0.00 C ATOM 0 H TRP A 10 -2.944 -3.026 -1.921 1.00 0.00 H new ATOM 0 HA TRP A 10 -1.291 -3.549 0.484 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -3.774 -3.954 0.308 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -3.476 -5.094 -0.989 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -2.779 -7.544 -0.383 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -2.306 -8.948 1.810 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -3.044 -3.633 2.847 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -2.033 -8.223 4.565 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -2.617 -4.020 5.259 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -2.111 -6.280 6.102 1.00 0.00 H new ATOM 138 N LYS A 11 0.354 -5.182 -0.211 1.00 74.43 N ATOM 139 CA LYS A 11 1.519 -6.026 -0.603 1.00 4.20 C ATOM 140 C LYS A 11 1.213 -7.550 -0.785 1.00 11.04 C ATOM 141 O LYS A 11 1.573 -8.152 -1.793 1.00 35.41 O ATOM 142 CB LYS A 11 2.659 -5.793 0.431 1.00 41.10 C ATOM 143 CG LYS A 11 3.327 -4.397 0.455 1.00 44.10 C ATOM 144 CD LYS A 11 4.239 -4.110 -0.761 1.00 33.11 C ATOM 145 CE LYS A 11 4.900 -2.719 -0.743 1.00 70.12 C ATOM 146 NZ LYS A 11 3.911 -1.659 -1.029 1.00 43.51 N ATOM 0 H LYS A 11 0.378 -4.886 0.765 1.00 74.43 H new ATOM 0 HA LYS A 11 1.820 -5.708 -1.601 1.00 4.20 H new ATOM 0 HB2 LYS A 11 2.257 -5.991 1.425 1.00 41.10 H new ATOM 0 HB3 LYS A 11 3.436 -6.535 0.248 1.00 41.10 H new ATOM 0 HG2 LYS A 11 2.549 -3.635 0.499 1.00 44.10 H new ATOM 0 HG3 LYS A 11 3.916 -4.304 1.367 1.00 44.10 H new ATOM 0 HD2 LYS A 11 5.019 -4.870 -0.802 1.00 33.11 H new ATOM 0 HD3 LYS A 11 3.650 -4.208 -1.673 1.00 33.11 H new ATOM 0 HE2 LYS A 11 5.357 -2.542 0.231 1.00 70.12 H new ATOM 0 HE3 LYS A 11 5.701 -2.683 -1.482 1.00 70.12 H new ATOM 0 HZ2 LYS A 11 4.381 -0.732 -1.011 1.00 43.51 H new HETATM 158 N NH2 A 12 0.590 -8.252 0.144 1.00 24.35 N TER 161 NH2 A 12