USER MOD reduce.3.24.130724 H: found=0, std=0, add=99, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 100 hydrogens (10 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 3 ABA HG2 : A 3 ABA CG : A 12 ABA CG :(H bumps) USER MOD NoAdj-H: A 3 ABA HG1 : A 3 ABA CG : A 12 ABA CG :(H bumps) USER MOD NoAdj-H: A 3 ABA H : A 3 ABA N : A 2 CYS C :(H bumps) USER MOD NoAdj-H: A 12 ABA HN2 : A 12 ABA N : A 11 ARG C :(H bumps) USER MOD NoAdj-H: A 12 ABA HG3 : A 12 ABA CG : A 3 ABA CG :(H bumps) USER MOD NoAdj-H: A 12 ABA HG1 : A 12 ABA CG : A 3 ABA CG :(H bumps) USER MOD NoAdj-H: A 12 ABA H : A 12 ABA N : A 11 ARG C :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 SER OG : rot -38:sc= 0.865 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 2.360 5.281 4.321 1.00 0.00 N1+ ATOM 2 CA GLY A 1 2.284 4.196 5.340 1.00 0.00 C ATOM 3 C GLY A 1 1.958 2.872 4.657 1.00 0.00 C ATOM 4 O GLY A 1 2.846 2.188 4.141 1.00 0.00 O ATOM 0 H1 GLY A 1 2.582 6.182 4.790 1.00 0.00 H new ATOM 0 H2 GLY A 1 3.104 5.057 3.630 1.00 0.00 H new ATOM 0 H3 GLY A 1 1.446 5.362 3.831 1.00 0.00 H new ATOM 0 HA2 GLY A 1 3.231 4.118 5.873 1.00 0.00 H new ATOM 0 HA3 GLY A 1 1.520 4.432 6.081 1.00 0.00 H new ATOM 10 N CYS A 2 0.680 2.513 4.653 1.00 0.00 N ATOM 11 CA CYS A 2 0.260 1.271 4.028 1.00 0.00 C ATOM 12 C CYS A 2 0.556 1.335 2.535 1.00 0.00 C ATOM 13 O CYS A 2 1.089 0.394 1.951 1.00 0.00 O ATOM 14 CB CYS A 2 -1.239 1.055 4.252 1.00 0.00 C ATOM 15 SG CYS A 2 -1.688 -0.634 3.779 1.00 0.00 S ATOM 0 H CYS A 2 -0.074 3.059 5.071 1.00 0.00 H new ATOM 0 HA CYS A 2 0.806 0.439 4.472 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -1.489 1.229 5.299 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -1.812 1.772 3.664 1.00 0.00 H new HETATM 20 N ABA A 3 0.211 2.466 1.935 1.00 0.00 N HETATM 21 CA ABA A 3 0.441 2.672 0.514 1.00 0.00 C HETATM 22 C ABA A 3 1.846 2.236 0.124 1.00 0.00 C HETATM 23 O ABA A 3 2.032 1.487 -0.835 1.00 0.00 O HETATM 24 CB ABA A 3 0.252 4.149 0.168 1.00 0.00 C HETATM 25 CG ABA A 3 -1.149 4.390 -0.180 1.00 0.00 C HETATM 0 HN2 ABA A 3 -0.689 2.712 2.347 1.00 0.00 H new HETATM 0 HG3 ABA A 3 -1.784 4.130 0.667 1.00 0.00 H new HETATM 0 HB3 ABA A 3 0.898 4.424 -0.666 1.00 0.00 H new HETATM 0 HB2 ABA A 3 0.541 4.772 1.014 1.00 0.00 H new HETATM 0 HA ABA A 3 -0.278 2.069 -0.040 1.00 0.00 H new ATOM 31 N SER A 4 2.833 2.713 0.872 1.00 0.00 N ATOM 32 CA SER A 4 4.220 2.366 0.592 1.00 0.00 C ATOM 33 C SER A 4 4.445 0.867 0.761 1.00 0.00 C ATOM 34 O SER A 4 5.201 0.256 0.007 1.00 0.00 O ATOM 35 CB SER A 4 5.147 3.130 1.538 1.00 0.00 C ATOM 36 OG SER A 4 4.870 2.745 2.878 1.00 0.00 O ATOM 0 H SER A 4 2.701 3.335 1.669 1.00 0.00 H new ATOM 0 HA SER A 4 4.442 2.640 -0.439 1.00 0.00 H new ATOM 0 HB2 SER A 4 6.188 2.919 1.295 1.00 0.00 H new ATOM 0 HB3 SER A 4 5.003 4.204 1.419 1.00 0.00 H new ATOM 0 HG SER A 4 3.904 2.626 2.991 1.00 0.00 H new ATOM 42 N ASP A 5 3.788 0.282 1.759 1.00 0.00 N ATOM 43 CA ASP A 5 3.941 -1.146 2.018 1.00 0.00 C ATOM 44 C ASP A 5 3.280 -1.998 0.911 1.00 0.00 C ATOM 45 O ASP A 5 2.135 -1.743 0.538 1.00 0.00 O ATOM 46 CB ASP A 5 3.322 -1.496 3.369 1.00 0.00 C ATOM 47 CG ASP A 5 4.074 -0.774 4.482 1.00 0.00 C ATOM 48 OD1 ASP A 5 5.139 -0.248 4.205 1.00 0.00 O ATOM 49 OD2 ASP A 5 3.574 -0.758 5.595 1.00 0.00 O ATOM 0 H ASP A 5 3.153 0.767 2.393 1.00 0.00 H new ATOM 0 HA ASP A 5 5.007 -1.371 2.028 1.00 0.00 H new ATOM 0 HB2 ASP A 5 2.270 -1.210 3.383 1.00 0.00 H new ATOM 0 HB3 ASP A 5 3.362 -2.573 3.530 1.00 0.00 H new ATOM 54 N PRO A 6 3.964 -3.000 0.384 1.00 0.00 N ATOM 55 CA PRO A 6 3.405 -3.878 -0.692 1.00 0.00 C ATOM 56 C PRO A 6 2.317 -4.813 -0.174 1.00 0.00 C ATOM 57 O PRO A 6 1.559 -5.392 -0.952 1.00 0.00 O ATOM 58 CB PRO A 6 4.622 -4.672 -1.192 1.00 0.00 C ATOM 59 CG PRO A 6 5.567 -4.700 -0.039 1.00 0.00 C ATOM 60 CD PRO A 6 5.328 -3.420 0.757 1.00 0.00 C ATOM 0 HA PRO A 6 2.921 -3.296 -1.477 1.00 0.00 H new ATOM 0 HB2 PRO A 6 4.338 -5.680 -1.494 1.00 0.00 H new ATOM 0 HB3 PRO A 6 5.074 -4.195 -2.061 1.00 0.00 H new ATOM 0 HG2 PRO A 6 5.394 -5.579 0.582 1.00 0.00 H new ATOM 0 HG3 PRO A 6 6.599 -4.753 -0.386 1.00 0.00 H new ATOM 0 HD2 PRO A 6 5.409 -3.599 1.829 1.00 0.00 H new ATOM 0 HD3 PRO A 6 6.062 -2.654 0.506 1.00 0.00 H new ATOM 68 N ARG A 7 2.251 -4.960 1.142 1.00 0.00 N ATOM 69 CA ARG A 7 1.259 -5.834 1.756 1.00 0.00 C ATOM 70 C ARG A 7 -0.098 -5.141 1.840 1.00 0.00 C ATOM 71 O ARG A 7 -1.098 -5.761 2.202 1.00 0.00 O ATOM 72 CB ARG A 7 1.723 -6.230 3.161 1.00 0.00 C ATOM 73 CG ARG A 7 3.047 -6.999 3.073 1.00 0.00 C ATOM 74 CD ARG A 7 2.769 -8.491 2.868 1.00 0.00 C ATOM 75 NE ARG A 7 2.076 -9.034 4.029 1.00 0.00 N ATOM 76 CZ ARG A 7 1.658 -10.295 4.054 1.00 0.00 C ATOM 77 NH1 ARG A 7 1.870 -11.073 3.027 1.00 0.00 N ATOM 78 NH2 ARG A 7 1.037 -10.756 5.105 1.00 0.00 N ATOM 0 H ARG A 7 2.869 -4.488 1.803 1.00 0.00 H new ATOM 0 HA ARG A 7 1.153 -6.726 1.138 1.00 0.00 H new ATOM 0 HB2 ARG A 7 1.849 -5.339 3.777 1.00 0.00 H new ATOM 0 HB3 ARG A 7 0.965 -6.847 3.644 1.00 0.00 H new ATOM 0 HG2 ARG A 7 3.647 -6.615 2.248 1.00 0.00 H new ATOM 0 HG3 ARG A 7 3.626 -6.850 3.984 1.00 0.00 H new ATOM 0 HD2 ARG A 7 2.165 -8.637 1.973 1.00 0.00 H new ATOM 0 HD3 ARG A 7 3.706 -9.025 2.711 1.00 0.00 H new ATOM 0 HE ARG A 7 1.909 -8.435 4.837 1.00 0.00 H new ATOM 0 HH11 ARG A 7 2.356 -10.713 2.206 1.00 0.00 H new ATOM 0 HH12 ARG A 7 1.549 -12.041 3.046 1.00 0.00 H new ATOM 0 HH21 ARG A 7 0.872 -10.148 5.907 1.00 0.00 H new ATOM 0 HH22 ARG A 7 0.716 -11.724 5.124 1.00 0.00 H new ATOM 92 N CYS A 8 -0.130 -3.851 1.510 1.00 0.00 N ATOM 93 CA CYS A 8 -1.376 -3.096 1.563 1.00 0.00 C ATOM 94 C CYS A 8 -2.464 -3.816 0.774 1.00 0.00 C ATOM 95 O CYS A 8 -2.196 -4.457 -0.243 1.00 0.00 O ATOM 96 CB CYS A 8 -1.157 -1.693 0.989 1.00 0.00 C ATOM 97 SG CYS A 8 -2.234 -0.507 1.837 1.00 0.00 S ATOM 0 H CYS A 8 0.683 -3.314 1.207 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.694 -3.013 2.602 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.114 -1.400 1.108 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.369 -1.690 -0.080 1.00 0.00 H new ATOM 102 N ARG A 9 -3.695 -3.711 1.263 1.00 0.00 N ATOM 103 CA ARG A 9 -4.828 -4.361 0.616 1.00 0.00 C ATOM 104 C ARG A 9 -5.008 -3.833 -0.802 1.00 0.00 C ATOM 105 O ARG A 9 -5.356 -4.587 -1.710 1.00 0.00 O ATOM 106 CB ARG A 9 -6.105 -4.112 1.424 1.00 0.00 C ATOM 107 CG ARG A 9 -6.000 -4.800 2.794 1.00 0.00 C ATOM 108 CD ARG A 9 -5.946 -6.324 2.624 1.00 0.00 C ATOM 109 NE ARG A 9 -4.561 -6.776 2.553 1.00 0.00 N ATOM 110 CZ ARG A 9 -3.800 -6.831 3.642 1.00 0.00 C ATOM 111 NH1 ARG A 9 -4.290 -6.476 4.799 1.00 0.00 N ATOM 112 NH2 ARG A 9 -2.564 -7.240 3.556 1.00 0.00 N ATOM 0 H ARG A 9 -3.933 -3.183 2.103 1.00 0.00 H new ATOM 0 HA ARG A 9 -4.632 -5.432 0.570 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -6.259 -3.041 1.556 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -6.970 -4.494 0.881 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -5.107 -4.454 3.314 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -6.855 -4.527 3.412 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -6.451 -6.808 3.460 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -6.478 -6.615 1.718 1.00 0.00 H new ATOM 0 HE ARG A 9 -4.170 -7.054 1.653 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -5.256 -6.157 4.867 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -3.707 -6.518 5.635 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -2.180 -7.518 2.653 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -1.981 -7.282 4.392 1.00 0.00 H new ATOM 126 N TYR A 10 -4.770 -2.538 -0.985 1.00 0.00 N ATOM 127 CA TYR A 10 -4.911 -1.922 -2.300 1.00 0.00 C ATOM 128 C TYR A 10 -3.662 -1.127 -2.658 1.00 0.00 C ATOM 129 O TYR A 10 -2.952 -0.634 -1.782 1.00 0.00 O ATOM 130 CB TYR A 10 -6.123 -0.993 -2.300 1.00 0.00 C ATOM 131 CG TYR A 10 -5.897 0.122 -1.305 1.00 0.00 C ATOM 132 CD1 TYR A 10 -6.198 -0.080 0.047 1.00 0.00 C ATOM 133 CD2 TYR A 10 -5.396 1.356 -1.735 1.00 0.00 C ATOM 134 CE1 TYR A 10 -5.999 0.954 0.970 1.00 0.00 C ATOM 135 CE2 TYR A 10 -5.197 2.390 -0.812 1.00 0.00 C ATOM 136 CZ TYR A 10 -5.498 2.189 0.540 1.00 0.00 C ATOM 137 OH TYR A 10 -5.302 3.208 1.450 1.00 0.00 O ATOM 0 H TYR A 10 -4.481 -1.898 -0.245 1.00 0.00 H new ATOM 0 HA TYR A 10 -5.048 -2.710 -3.041 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -6.280 -0.580 -3.297 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -7.023 -1.550 -2.041 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -6.584 -1.033 0.378 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -5.163 1.511 -2.778 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -6.232 0.799 2.013 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -4.811 3.343 -1.143 1.00 0.00 H new ATOM 0 HH TYR A 10 -4.949 3.996 0.987 1.00 0.00 H new ATOM 147 N ARG A 11 -3.400 -1.009 -3.956 1.00 0.00 N ATOM 148 CA ARG A 11 -2.232 -0.275 -4.425 1.00 0.00 C ATOM 149 C ARG A 11 -2.449 1.227 -4.284 1.00 0.00 C ATOM 150 O ARG A 11 -3.553 1.727 -4.500 1.00 0.00 O ATOM 151 CB ARG A 11 -1.953 -0.616 -5.890 1.00 0.00 C ATOM 152 CG ARG A 11 -1.496 -2.073 -5.998 1.00 0.00 C ATOM 153 CD ARG A 11 -1.247 -2.421 -7.467 1.00 0.00 C ATOM 154 NE ARG A 11 -0.811 -3.808 -7.589 1.00 0.00 N ATOM 155 CZ ARG A 11 -0.544 -4.342 -8.776 1.00 0.00 C ATOM 156 NH1 ARG A 11 -0.671 -3.624 -9.858 1.00 0.00 N ATOM 157 NH2 ARG A 11 -0.155 -5.585 -8.860 1.00 0.00 N ATOM 0 H ARG A 11 -3.976 -1.409 -4.696 1.00 0.00 H new ATOM 0 HA ARG A 11 -1.377 -0.566 -3.815 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -2.851 -0.460 -6.488 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -1.186 0.047 -6.289 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -0.586 -2.224 -5.418 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -2.254 -2.735 -5.580 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -2.158 -2.266 -8.044 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -0.490 -1.756 -7.883 1.00 0.00 H new ATOM 0 HE ARG A 11 -0.709 -4.377 -6.749 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -0.975 -2.653 -9.793 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -0.466 -4.034 -10.769 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -0.056 -6.147 -8.014 1.00 0.00 H new ATOM 0 HH22 ARG A 11 0.050 -5.995 -9.771 1.00 0.00 H new HETATM 171 N ABA A 12 -1.390 1.941 -3.924 1.00 0.00 N HETATM 172 CA ABA A 12 -1.480 3.385 -3.758 1.00 0.00 C HETATM 173 C ABA A 12 -0.922 4.099 -4.985 1.00 0.00 C HETATM 174 O ABA A 12 -0.879 5.329 -5.033 1.00 0.00 O HETATM 175 CB ABA A 12 -0.691 3.810 -2.519 1.00 0.00 C HETATM 176 CG ABA A 12 -1.599 4.229 -1.445 1.00 0.00 C HETATM 0 HG2 ABA A 12 -2.201 5.072 -1.785 1.00 0.00 H new HETATM 0 HB3 ABA A 12 -0.018 4.629 -2.773 1.00 0.00 H new HETATM 0 HB2 ABA A 12 -0.070 2.982 -2.175 1.00 0.00 H new HETATM 0 HA ABA A 12 -2.528 3.658 -3.638 1.00 0.00 H new ATOM 182 N ARG A 13 -0.495 3.321 -5.972 1.00 0.00 N ATOM 183 CA ARG A 13 0.061 3.892 -7.194 1.00 0.00 C ATOM 184 C ARG A 13 -1.008 3.973 -8.280 1.00 0.00 C ATOM 185 O ARG A 13 -1.516 5.060 -8.499 1.00 0.00 O ATOM 186 CB ARG A 13 1.233 3.034 -7.685 1.00 0.00 C ATOM 187 CG ARG A 13 2.555 3.613 -7.170 1.00 0.00 C ATOM 188 CD ARG A 13 2.569 3.575 -5.640 1.00 0.00 C ATOM 189 NE ARG A 13 3.901 3.886 -5.137 1.00 0.00 N ATOM 190 CZ ARG A 13 4.125 4.035 -3.836 1.00 0.00 C ATOM 191 NH1 ARG A 13 3.145 3.899 -2.986 1.00 0.00 N ATOM 192 NH2 ARG A 13 5.325 4.317 -3.409 1.00 0.00 N ATOM 193 OXT ARG A 13 -1.301 2.949 -8.874 1.00 0.00 O ATOM 0 H ARG A 13 -0.522 2.302 -5.952 1.00 0.00 H new ATOM 0 HA ARG A 13 0.417 4.899 -6.976 1.00 0.00 H new ATOM 0 HB2 ARG A 13 1.115 2.008 -7.336 1.00 0.00 H new ATOM 0 HB3 ARG A 13 1.240 3.002 -8.774 1.00 0.00 H new ATOM 0 HG2 ARG A 13 3.394 3.040 -7.566 1.00 0.00 H new ATOM 0 HG3 ARG A 13 2.676 4.638 -7.520 1.00 0.00 H new ATOM 0 HD2 ARG A 13 1.848 4.291 -5.245 1.00 0.00 H new ATOM 0 HD3 ARG A 13 2.263 2.589 -5.291 1.00 0.00 H new ATOM 0 HE ARG A 13 4.674 3.991 -5.794 1.00 0.00 H new ATOM 0 HH11 ARG A 13 2.207 3.678 -3.320 1.00 0.00 H new ATOM 0 HH12 ARG A 13 3.317 4.013 -1.987 1.00 0.00 H new ATOM 0 HH21 ARG A 13 6.091 4.423 -4.074 1.00 0.00 H new ATOM 0 HH22 ARG A 13 5.497 4.431 -2.410 1.00 0.00 H new TER 207 ARG A 13