USER MOD reduce.3.24.130724 H: found=0, std=0, add=100, 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 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 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.349 5.130 6.855 1.00 0.00 N1+ ATOM 2 CA GLY A 1 1.315 5.184 5.366 1.00 0.00 C ATOM 3 C GLY A 1 1.406 3.767 4.807 1.00 0.00 C ATOM 4 O GLY A 1 2.477 3.316 4.405 1.00 0.00 O ATOM 0 H1 GLY A 1 1.287 6.095 7.239 1.00 0.00 H new ATOM 0 H2 GLY A 1 0.545 4.568 7.200 1.00 0.00 H new ATOM 0 H3 GLY A 1 2.238 4.690 7.166 1.00 0.00 H new ATOM 0 HA2 GLY A 1 0.395 5.662 5.029 1.00 0.00 H new ATOM 0 HA3 GLY A 1 2.143 5.788 4.994 1.00 0.00 H new ATOM 10 N CYS A 2 0.276 3.071 4.778 1.00 0.00 N ATOM 11 CA CYS A 2 0.246 1.708 4.263 1.00 0.00 C ATOM 12 C CYS A 2 0.694 1.674 2.808 1.00 0.00 C ATOM 13 O CYS A 2 1.530 0.856 2.430 1.00 0.00 O ATOM 14 CB CYS A 2 -1.168 1.140 4.373 1.00 0.00 C ATOM 15 SG CYS A 2 -1.181 -0.565 3.764 1.00 0.00 S ATOM 0 H CYS A 2 -0.624 3.424 5.102 1.00 0.00 H new ATOM 0 HA CYS A 2 0.930 1.102 4.857 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -1.504 1.170 5.409 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -1.863 1.750 3.795 1.00 0.00 H new HETATM 20 N ABA A 3 0.135 2.572 2.001 1.00 0.00 N HETATM 21 CA ABA A 3 0.483 2.645 0.584 1.00 0.00 C HETATM 22 C ABA A 3 1.957 2.334 0.375 1.00 0.00 C HETATM 23 O ABA A 3 2.354 1.821 -0.672 1.00 0.00 O HETATM 24 CB ABA A 3 0.189 4.049 0.055 1.00 0.00 C HETATM 25 CG ABA A 3 -1.220 4.136 -0.340 1.00 0.00 C HETATM 0 HN2 ABA A 3 -0.822 2.756 2.301 1.00 0.00 H new HETATM 0 HG3 ABA A 3 -1.853 3.933 0.524 1.00 0.00 H new HETATM 0 HB3 ABA A 3 0.831 4.270 -0.797 1.00 0.00 H new HETATM 0 HB2 ABA A 3 0.410 4.792 0.822 1.00 0.00 H new HETATM 0 HA ABA A 3 -0.114 1.909 0.045 1.00 0.00 H new ATOM 31 N SER A 4 2.762 2.654 1.378 1.00 0.00 N ATOM 32 CA SER A 4 4.194 2.409 1.300 1.00 0.00 C ATOM 33 C SER A 4 4.494 0.918 1.165 1.00 0.00 C ATOM 34 O SER A 4 5.340 0.521 0.362 1.00 0.00 O ATOM 35 CB SER A 4 4.882 2.947 2.554 1.00 0.00 C ATOM 36 OG SER A 4 6.280 2.711 2.459 1.00 0.00 O ATOM 0 H SER A 4 2.450 3.081 2.250 1.00 0.00 H new ATOM 0 HA SER A 4 4.574 2.922 0.416 1.00 0.00 H new ATOM 0 HB2 SER A 4 4.688 4.014 2.660 1.00 0.00 H new ATOM 0 HB3 SER A 4 4.479 2.460 3.442 1.00 0.00 H new ATOM 0 HG SER A 4 6.725 3.056 3.261 1.00 0.00 H new ATOM 42 N ASP A 5 3.822 0.091 1.968 1.00 0.00 N ATOM 43 CA ASP A 5 4.065 -1.349 1.928 1.00 0.00 C ATOM 44 C ASP A 5 3.324 -2.010 0.753 1.00 0.00 C ATOM 45 O ASP A 5 2.171 -1.672 0.475 1.00 0.00 O ATOM 46 CB ASP A 5 3.606 -1.987 3.242 1.00 0.00 C ATOM 47 CG ASP A 5 2.113 -2.286 3.199 1.00 0.00 C ATOM 48 OD1 ASP A 5 1.370 -1.456 2.704 1.00 0.00 O ATOM 49 OD2 ASP A 5 1.735 -3.350 3.664 1.00 0.00 O ATOM 0 H ASP A 5 3.117 0.388 2.643 1.00 0.00 H new ATOM 0 HA ASP A 5 5.135 -1.506 1.791 1.00 0.00 H new ATOM 0 HB2 ASP A 5 4.162 -2.908 3.419 1.00 0.00 H new ATOM 0 HB3 ASP A 5 3.825 -1.317 4.074 1.00 0.00 H new ATOM 54 N PRO A 6 3.934 -2.961 0.071 1.00 0.00 N ATOM 55 CA PRO A 6 3.278 -3.666 -1.073 1.00 0.00 C ATOM 56 C PRO A 6 2.180 -4.615 -0.605 1.00 0.00 C ATOM 57 O PRO A 6 1.325 -5.030 -1.387 1.00 0.00 O ATOM 58 CB PRO A 6 4.419 -4.429 -1.738 1.00 0.00 C ATOM 59 CG PRO A 6 5.419 -4.660 -0.657 1.00 0.00 C ATOM 60 CD PRO A 6 5.296 -3.482 0.309 1.00 0.00 C ATOM 0 HA PRO A 6 2.781 -2.972 -1.751 1.00 0.00 H new ATOM 0 HB2 PRO A 6 4.069 -5.372 -2.159 1.00 0.00 H new ATOM 0 HB3 PRO A 6 4.851 -3.855 -2.558 1.00 0.00 H new ATOM 0 HG2 PRO A 6 5.226 -5.603 -0.145 1.00 0.00 H new ATOM 0 HG3 PRO A 6 6.427 -4.721 -1.068 1.00 0.00 H new ATOM 0 HD2 PRO A 6 5.426 -3.800 1.344 1.00 0.00 H new ATOM 0 HD3 PRO A 6 6.053 -2.723 0.111 1.00 0.00 H new ATOM 68 N ARG A 7 2.221 -4.962 0.674 1.00 0.00 N ATOM 69 CA ARG A 7 1.237 -5.872 1.243 1.00 0.00 C ATOM 70 C ARG A 7 -0.093 -5.157 1.466 1.00 0.00 C ATOM 71 O ARG A 7 -1.108 -5.801 1.733 1.00 0.00 O ATOM 72 CB ARG A 7 1.755 -6.432 2.571 1.00 0.00 C ATOM 73 CG ARG A 7 3.035 -7.237 2.331 1.00 0.00 C ATOM 74 CD ARG A 7 2.685 -8.691 2.003 1.00 0.00 C ATOM 75 NE ARG A 7 2.070 -9.326 3.162 1.00 0.00 N ATOM 76 CZ ARG A 7 1.576 -10.559 3.090 1.00 0.00 C ATOM 77 NH1 ARG A 7 1.639 -11.223 1.969 1.00 0.00 N ATOM 78 NH2 ARG A 7 1.027 -11.104 4.142 1.00 0.00 N ATOM 0 H ARG A 7 2.922 -4.628 1.335 1.00 0.00 H new ATOM 0 HA ARG A 7 1.076 -6.691 0.542 1.00 0.00 H new ATOM 0 HB2 ARG A 7 1.952 -5.617 3.267 1.00 0.00 H new ATOM 0 HB3 ARG A 7 0.996 -7.066 3.029 1.00 0.00 H new ATOM 0 HG2 ARG A 7 3.603 -6.797 1.511 1.00 0.00 H new ATOM 0 HG3 ARG A 7 3.670 -7.198 3.216 1.00 0.00 H new ATOM 0 HD2 ARG A 7 2.004 -8.727 1.153 1.00 0.00 H new ATOM 0 HD3 ARG A 7 3.585 -9.235 1.714 1.00 0.00 H new ATOM 0 HE ARG A 7 2.018 -8.816 4.044 1.00 0.00 H new ATOM 0 HH11 ARG A 7 2.067 -10.797 1.147 1.00 0.00 H new ATOM 0 HH12 ARG A 7 1.260 -12.168 1.914 1.00 0.00 H new ATOM 0 HH21 ARG A 7 0.977 -10.584 5.018 1.00 0.00 H new ATOM 0 HH22 ARG A 7 0.648 -12.049 4.087 1.00 0.00 H new ATOM 92 N CYS A 8 -0.087 -3.827 1.357 1.00 0.00 N ATOM 93 CA CYS A 8 -1.311 -3.051 1.554 1.00 0.00 C ATOM 94 C CYS A 8 -2.496 -3.754 0.916 1.00 0.00 C ATOM 95 O CYS A 8 -2.343 -4.531 -0.026 1.00 0.00 O ATOM 96 CB CYS A 8 -1.159 -1.656 0.940 1.00 0.00 C ATOM 97 SG CYS A 8 -2.057 -0.445 1.948 1.00 0.00 S ATOM 0 H CYS A 8 0.740 -3.272 1.137 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.486 -2.958 2.626 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.105 -1.386 0.883 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.545 -1.653 -0.080 1.00 0.00 H new ATOM 102 N ARG A 9 -3.683 -3.476 1.443 1.00 0.00 N ATOM 103 CA ARG A 9 -4.906 -4.081 0.933 1.00 0.00 C ATOM 104 C ARG A 9 -5.100 -3.724 -0.535 1.00 0.00 C ATOM 105 O ARG A 9 -5.590 -4.536 -1.321 1.00 0.00 O ATOM 106 CB ARG A 9 -6.109 -3.598 1.747 1.00 0.00 C ATOM 107 CG ARG A 9 -6.206 -4.397 3.049 1.00 0.00 C ATOM 108 CD ARG A 9 -4.937 -4.189 3.877 1.00 0.00 C ATOM 109 NE ARG A 9 -5.142 -4.659 5.243 1.00 0.00 N ATOM 110 CZ ARG A 9 -5.695 -3.875 6.163 1.00 0.00 C ATOM 111 NH1 ARG A 9 -6.068 -2.665 5.851 1.00 0.00 N ATOM 112 NH2 ARG A 9 -5.863 -4.317 7.379 1.00 0.00 N ATOM 0 H ARG A 9 -3.824 -2.835 2.224 1.00 0.00 H new ATOM 0 HA ARG A 9 -4.823 -5.164 1.025 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -6.008 -2.535 1.968 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -7.024 -3.717 1.167 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -7.079 -4.079 3.618 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -6.338 -5.456 2.828 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -4.105 -4.726 3.421 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -4.669 -3.133 3.885 1.00 0.00 H new ATOM 0 HE ARG A 9 -4.856 -5.605 5.496 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -5.935 -2.320 4.900 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -6.492 -2.064 6.558 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -5.570 -5.263 7.623 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -6.287 -3.716 8.086 1.00 0.00 H new ATOM 126 N TYR A 10 -4.721 -2.504 -0.898 1.00 0.00 N ATOM 127 CA TYR A 10 -4.864 -2.048 -2.275 1.00 0.00 C ATOM 128 C TYR A 10 -3.610 -1.312 -2.731 1.00 0.00 C ATOM 129 O TYR A 10 -2.850 -0.792 -1.913 1.00 0.00 O ATOM 130 CB TYR A 10 -6.068 -1.114 -2.374 1.00 0.00 C ATOM 131 CG TYR A 10 -5.787 0.143 -1.587 1.00 0.00 C ATOM 132 CD1 TYR A 10 -5.947 0.149 -0.196 1.00 0.00 C ATOM 133 CD2 TYR A 10 -5.377 1.307 -2.248 1.00 0.00 C ATOM 134 CE1 TYR A 10 -5.697 1.317 0.533 1.00 0.00 C ATOM 135 CE2 TYR A 10 -5.128 2.476 -1.519 1.00 0.00 C ATOM 136 CZ TYR A 10 -5.288 2.481 -0.128 1.00 0.00 C ATOM 137 OH TYR A 10 -5.042 3.633 0.590 1.00 0.00 O ATOM 0 H TYR A 10 -4.315 -1.817 -0.263 1.00 0.00 H new ATOM 0 HA TYR A 10 -5.011 -2.915 -2.919 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -6.267 -0.867 -3.417 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -6.959 -1.608 -1.987 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -6.264 -0.748 0.315 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -5.253 1.303 -3.321 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -5.820 1.320 1.606 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -4.813 3.374 -2.030 1.00 0.00 H new ATOM 0 HH TYR A 10 -4.766 4.347 -0.022 1.00 0.00 H new ATOM 147 N ARG A 11 -3.399 -1.275 -4.041 1.00 0.00 N ATOM 148 CA ARG A 11 -2.230 -0.603 -4.596 1.00 0.00 C ATOM 149 C ARG A 11 -2.396 0.911 -4.526 1.00 0.00 C ATOM 150 O ARG A 11 -3.432 1.451 -4.914 1.00 0.00 O ATOM 151 CB ARG A 11 -2.026 -1.028 -6.053 1.00 0.00 C ATOM 152 CG ARG A 11 -1.209 -2.321 -6.108 1.00 0.00 C ATOM 153 CD ARG A 11 -1.971 -3.438 -5.395 1.00 0.00 C ATOM 154 NE ARG A 11 -1.344 -4.728 -5.663 1.00 0.00 N ATOM 155 CZ ARG A 11 -1.759 -5.833 -5.054 1.00 0.00 C ATOM 156 NH1 ARG A 11 -2.744 -5.777 -4.199 1.00 0.00 N ATOM 157 NH2 ARG A 11 -1.181 -6.975 -5.309 1.00 0.00 N ATOM 0 H ARG A 11 -4.016 -1.698 -4.734 1.00 0.00 H new ATOM 0 HA ARG A 11 -1.358 -0.889 -4.007 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -2.992 -1.177 -6.536 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -1.512 -0.239 -6.603 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -1.020 -2.600 -7.145 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -0.238 -2.170 -5.636 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -1.987 -3.249 -4.322 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -3.008 -3.453 -5.731 1.00 0.00 H new ATOM 0 HE ARG A 11 -0.574 -4.782 -6.329 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -3.195 -4.884 -3.999 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -3.062 -6.626 -3.732 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -0.411 -7.019 -5.976 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -1.500 -7.824 -4.841 1.00 0.00 H new HETATM 171 N ABA A 12 -1.368 1.591 -4.029 1.00 0.00 N HETATM 172 CA ABA A 12 -1.410 3.043 -3.914 1.00 0.00 C HETATM 173 C ABA A 12 -0.748 3.692 -5.126 1.00 0.00 C HETATM 174 O ABA A 12 -0.614 4.914 -5.190 1.00 0.00 O HETATM 175 CB ABA A 12 -0.674 3.484 -2.648 1.00 0.00 C HETATM 176 CG ABA A 12 -1.629 3.873 -1.603 1.00 0.00 C HETATM 0 HG3 ABA A 12 -2.269 3.025 -1.361 1.00 0.00 H new HETATM 0 HG2 ABA A 12 -2.242 4.700 -1.960 1.00 0.00 H new HETATM 0 HB3 ABA A 12 -0.016 4.322 -2.877 1.00 0.00 H new HETATM 0 HB2 ABA A 12 -0.042 2.672 -2.287 1.00 0.00 H new HETATM 0 HA ABA A 12 -2.453 3.355 -3.864 1.00 0.00 H new ATOM 182 N ARG A 13 -0.331 2.867 -6.080 1.00 0.00 N ATOM 183 CA ARG A 13 0.321 3.375 -7.282 1.00 0.00 C ATOM 184 C ARG A 13 -0.714 3.720 -8.348 1.00 0.00 C ATOM 185 O ARG A 13 -0.337 4.323 -9.339 1.00 0.00 O ATOM 186 CB ARG A 13 1.294 2.329 -7.832 1.00 0.00 C ATOM 187 CG ARG A 13 1.995 1.614 -6.675 1.00 0.00 C ATOM 188 CD ARG A 13 2.686 2.641 -5.778 1.00 0.00 C ATOM 189 NE ARG A 13 3.566 1.971 -4.827 1.00 0.00 N ATOM 190 CZ ARG A 13 4.201 2.656 -3.880 1.00 0.00 C ATOM 191 NH1 ARG A 13 4.039 3.949 -3.791 1.00 0.00 N ATOM 192 NH2 ARG A 13 4.985 2.037 -3.041 1.00 0.00 N ATOM 193 OXT ARG A 13 -1.869 3.376 -8.157 1.00 0.00 O ATOM 0 H ARG A 13 -0.431 1.853 -6.046 1.00 0.00 H new ATOM 0 HA ARG A 13 0.871 4.279 -7.019 1.00 0.00 H new ATOM 0 HB2 ARG A 13 0.756 1.606 -8.446 1.00 0.00 H new ATOM 0 HB3 ARG A 13 2.032 2.808 -8.476 1.00 0.00 H new ATOM 0 HG2 ARG A 13 1.270 1.041 -6.097 1.00 0.00 H new ATOM 0 HG3 ARG A 13 2.726 0.905 -7.063 1.00 0.00 H new ATOM 0 HD2 ARG A 13 3.261 3.338 -6.388 1.00 0.00 H new ATOM 0 HD3 ARG A 13 1.939 3.227 -5.242 1.00 0.00 H new ATOM 0 HE ARG A 13 3.696 0.961 -4.889 1.00 0.00 H new ATOM 0 HH11 ARG A 13 3.426 4.433 -4.447 1.00 0.00 H new ATOM 0 HH12 ARG A 13 4.525 4.475 -3.065 1.00 0.00 H new ATOM 0 HH21 ARG A 13 5.111 1.027 -3.111 1.00 0.00 H new ATOM 0 HH22 ARG A 13 5.472 2.563 -2.315 1.00 0.00 H new TER 207 ARG A 13