USER MOD reduce.3.24.130724 H: found=0, std=0, add=99, rem=0, adj=3 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+ -171:sc= 0 (180deg=-0.0959) 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 1.245 5.224 4.944 1.00 0.00 N1+ ATOM 2 CA GLY A 1 2.260 4.207 5.340 1.00 0.00 C ATOM 3 C GLY A 1 1.941 2.876 4.668 1.00 0.00 C ATOM 4 O GLY A 1 2.831 2.190 4.160 1.00 0.00 O ATOM 0 H1 GLY A 1 1.546 6.162 5.277 1.00 0.00 H new ATOM 0 H2 GLY A 1 1.152 5.237 3.908 1.00 0.00 H new ATOM 0 H3 GLY A 1 0.328 4.983 5.371 1.00 0.00 H new ATOM 0 HA2 GLY A 1 3.256 4.542 5.052 1.00 0.00 H new ATOM 0 HA3 GLY A 1 2.265 4.087 6.423 1.00 0.00 H new ATOM 10 N CYS A 2 0.662 2.516 4.662 1.00 0.00 N ATOM 11 CA CYS A 2 0.246 1.268 4.043 1.00 0.00 C ATOM 12 C CYS A 2 0.554 1.319 2.552 1.00 0.00 C ATOM 13 O CYS A 2 1.093 0.371 1.983 1.00 0.00 O ATOM 14 CB CYS A 2 -1.254 1.056 4.257 1.00 0.00 C ATOM 15 SG CYS A 2 -1.703 -0.630 3.781 1.00 0.00 S ATOM 0 H CYS A 2 -0.094 3.064 5.073 1.00 0.00 H new ATOM 0 HA CYS A 2 0.788 0.439 4.498 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -1.511 1.230 5.302 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -1.821 1.775 3.666 1.00 0.00 H new HETATM 20 N ABA A 3 0.211 2.444 1.940 1.00 0.00 N HETATM 21 CA ABA A 3 0.449 2.645 0.518 1.00 0.00 C HETATM 22 C ABA A 3 1.865 2.232 0.145 1.00 0.00 C HETATM 23 O ABA A 3 2.077 1.502 -0.823 1.00 0.00 O HETATM 24 CB ABA A 3 0.243 4.118 0.167 1.00 0.00 C HETATM 25 CG ABA A 3 -1.157 4.340 -0.190 1.00 0.00 C HETATM 0 HN2 ABA A 3 -0.697 2.676 2.343 1.00 0.00 H new HETATM 0 HG3 ABA A 3 -1.794 4.074 0.654 1.00 0.00 H new HETATM 0 HB3 ABA A 3 0.891 4.400 -0.663 1.00 0.00 H new HETATM 0 HB2 ABA A 3 0.518 4.747 1.014 1.00 0.00 H new HETATM 0 HA ABA A 3 -0.255 2.028 -0.041 1.00 0.00 H new ATOM 31 N SER A 4 2.832 2.711 0.916 1.00 0.00 N ATOM 32 CA SER A 4 4.228 2.389 0.654 1.00 0.00 C ATOM 33 C SER A 4 4.464 0.887 0.774 1.00 0.00 C ATOM 34 O SER A 4 5.202 0.301 -0.018 1.00 0.00 O ATOM 35 CB SER A 4 5.127 3.128 1.645 1.00 0.00 C ATOM 36 OG SER A 4 5.024 4.528 1.420 1.00 0.00 O ATOM 0 H SER A 4 2.678 3.318 1.721 1.00 0.00 H new ATOM 0 HA SER A 4 4.469 2.703 -0.362 1.00 0.00 H new ATOM 0 HB2 SER A 4 4.833 2.890 2.667 1.00 0.00 H new ATOM 0 HB3 SER A 4 6.161 2.804 1.527 1.00 0.00 H new ATOM 0 HG SER A 4 5.598 5.005 2.055 1.00 0.00 H new ATOM 42 N ASP A 5 3.844 0.271 1.778 1.00 0.00 N ATOM 43 CA ASP A 5 4.017 -1.162 1.995 1.00 0.00 C ATOM 44 C ASP A 5 3.301 -1.986 0.905 1.00 0.00 C ATOM 45 O ASP A 5 2.141 -1.717 0.590 1.00 0.00 O ATOM 46 CB ASP A 5 3.472 -1.547 3.368 1.00 0.00 C ATOM 47 CG ASP A 5 4.264 -0.826 4.454 1.00 0.00 C ATOM 48 OD1 ASP A 5 5.297 -0.263 4.129 1.00 0.00 O ATOM 49 OD2 ASP A 5 3.825 -0.843 5.593 1.00 0.00 O ATOM 0 H ASP A 5 3.226 0.734 2.445 1.00 0.00 H new ATOM 0 HA ASP A 5 5.083 -1.384 1.945 1.00 0.00 H new ATOM 0 HB2 ASP A 5 2.417 -1.284 3.438 1.00 0.00 H new ATOM 0 HB3 ASP A 5 3.542 -2.626 3.509 1.00 0.00 H new ATOM 54 N PRO A 6 3.948 -2.980 0.329 1.00 0.00 N ATOM 55 CA PRO A 6 3.326 -3.827 -0.738 1.00 0.00 C ATOM 56 C PRO A 6 2.244 -4.752 -0.189 1.00 0.00 C ATOM 57 O PRO A 6 1.426 -5.286 -0.938 1.00 0.00 O ATOM 58 CB PRO A 6 4.502 -4.628 -1.302 1.00 0.00 C ATOM 59 CG PRO A 6 5.499 -4.695 -0.197 1.00 0.00 C ATOM 60 CD PRO A 6 5.322 -3.422 0.630 1.00 0.00 C ATOM 0 HA PRO A 6 2.819 -3.224 -1.491 1.00 0.00 H new ATOM 0 HB2 PRO A 6 4.187 -5.626 -1.609 1.00 0.00 H new ATOM 0 HB3 PRO A 6 4.923 -4.142 -2.182 1.00 0.00 H new ATOM 0 HG2 PRO A 6 5.338 -5.581 0.417 1.00 0.00 H new ATOM 0 HG3 PRO A 6 6.512 -4.762 -0.593 1.00 0.00 H new ATOM 0 HD2 PRO A 6 5.453 -3.618 1.694 1.00 0.00 H new ATOM 0 HD3 PRO A 6 6.054 -2.663 0.353 1.00 0.00 H new ATOM 68 N ARG A 7 2.251 -4.940 1.123 1.00 0.00 N ATOM 69 CA ARG A 7 1.272 -5.809 1.768 1.00 0.00 C ATOM 70 C ARG A 7 -0.094 -5.130 1.831 1.00 0.00 C ATOM 71 O ARG A 7 -1.097 -5.770 2.146 1.00 0.00 O ATOM 72 CB ARG A 7 1.741 -6.153 3.185 1.00 0.00 C ATOM 73 CG ARG A 7 3.085 -6.892 3.131 1.00 0.00 C ATOM 74 CD ARG A 7 2.861 -8.384 2.861 1.00 0.00 C ATOM 75 NE ARG A 7 4.129 -9.104 2.920 1.00 0.00 N ATOM 76 CZ ARG A 7 4.171 -10.424 2.772 1.00 0.00 C ATOM 77 NH1 ARG A 7 3.069 -11.093 2.568 1.00 0.00 N ATOM 78 NH2 ARG A 7 5.314 -11.052 2.833 1.00 0.00 N ATOM 0 H ARG A 7 2.919 -4.506 1.760 1.00 0.00 H new ATOM 0 HA ARG A 7 1.180 -6.723 1.181 1.00 0.00 H new ATOM 0 HB2 ARG A 7 1.842 -5.242 3.774 1.00 0.00 H new ATOM 0 HB3 ARG A 7 0.996 -6.774 3.682 1.00 0.00 H new ATOM 0 HG2 ARG A 7 3.712 -6.464 2.349 1.00 0.00 H new ATOM 0 HG3 ARG A 7 3.617 -6.762 4.073 1.00 0.00 H new ATOM 0 HD2 ARG A 7 2.168 -8.794 3.596 1.00 0.00 H new ATOM 0 HD3 ARG A 7 2.403 -8.519 1.881 1.00 0.00 H new ATOM 0 HE ARG A 7 4.994 -8.587 3.077 1.00 0.00 H new ATOM 0 HH11 ARG A 7 2.176 -10.603 2.522 1.00 0.00 H new ATOM 0 HH12 ARG A 7 3.101 -12.106 2.454 1.00 0.00 H new ATOM 0 HH21 ARG A 7 6.175 -10.529 2.994 1.00 0.00 H new ATOM 0 HH22 ARG A 7 5.346 -12.065 2.719 1.00 0.00 H new ATOM 92 N CYS A 8 -0.129 -3.834 1.537 1.00 0.00 N ATOM 93 CA CYS A 8 -1.383 -3.091 1.576 1.00 0.00 C ATOM 94 C CYS A 8 -2.464 -3.821 0.790 1.00 0.00 C ATOM 95 O CYS A 8 -2.183 -4.473 -0.216 1.00 0.00 O ATOM 96 CB CYS A 8 -1.175 -1.692 0.992 1.00 0.00 C ATOM 97 SG CYS A 8 -2.249 -0.502 1.840 1.00 0.00 S ATOM 0 H CYS A 8 0.687 -3.282 1.272 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.704 -3.007 2.614 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.132 -1.395 1.100 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.396 -1.698 -0.075 1.00 0.00 H new ATOM 102 N ARG A 9 -3.699 -3.710 1.265 1.00 0.00 N ATOM 103 CA ARG A 9 -4.830 -4.363 0.615 1.00 0.00 C ATOM 104 C ARG A 9 -5.009 -3.841 -0.805 1.00 0.00 C ATOM 105 O ARG A 9 -5.353 -4.597 -1.713 1.00 0.00 O ATOM 106 CB ARG A 9 -6.107 -4.118 1.421 1.00 0.00 C ATOM 107 CG ARG A 9 -6.039 -4.901 2.734 1.00 0.00 C ATOM 108 CD ARG A 9 -7.244 -4.541 3.605 1.00 0.00 C ATOM 109 NE ARG A 9 -7.221 -5.313 4.842 1.00 0.00 N ATOM 110 CZ ARG A 9 -6.475 -4.935 5.874 1.00 0.00 C ATOM 111 NH1 ARG A 9 -5.747 -3.856 5.792 1.00 0.00 N ATOM 112 NH2 ARG A 9 -6.471 -5.643 6.971 1.00 0.00 N ATOM 0 H ARG A 9 -3.943 -3.174 2.098 1.00 0.00 H new ATOM 0 HA ARG A 9 -4.631 -5.434 0.570 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -6.222 -3.054 1.625 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -6.979 -4.428 0.845 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -6.030 -5.972 2.531 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -5.113 -4.669 3.261 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -7.232 -3.475 3.833 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -8.167 -4.740 3.061 1.00 0.00 H new ATOM 0 HE ARG A 9 -7.788 -6.158 4.916 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -5.750 -3.302 4.935 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -5.174 -3.566 6.585 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -7.041 -6.487 7.036 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -5.898 -5.353 7.763 1.00 0.00 H new ATOM 126 N TYR A 10 -4.782 -2.544 -0.987 1.00 0.00 N ATOM 127 CA TYR A 10 -4.927 -1.927 -2.302 1.00 0.00 C ATOM 128 C TYR A 10 -3.676 -1.137 -2.669 1.00 0.00 C ATOM 129 O TYR A 10 -2.957 -0.650 -1.796 1.00 0.00 O ATOM 130 CB TYR A 10 -6.137 -0.994 -2.294 1.00 0.00 C ATOM 131 CG TYR A 10 -5.898 0.131 -1.314 1.00 0.00 C ATOM 132 CD1 TYR A 10 -6.188 -0.050 0.044 1.00 0.00 C ATOM 133 CD2 TYR A 10 -5.388 1.355 -1.763 1.00 0.00 C ATOM 134 CE1 TYR A 10 -5.968 0.992 0.951 1.00 0.00 C ATOM 135 CE2 TYR A 10 -5.167 2.397 -0.855 1.00 0.00 C ATOM 136 CZ TYR A 10 -5.457 2.215 0.502 1.00 0.00 C ATOM 137 OH TYR A 10 -5.240 3.243 1.398 1.00 0.00 O ATOM 0 H TYR A 10 -4.499 -1.903 -0.246 1.00 0.00 H new ATOM 0 HA TYR A 10 -5.070 -2.714 -3.043 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -6.306 -0.591 -3.293 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -7.035 -1.547 -2.017 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -6.581 -0.994 0.391 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -5.165 1.495 -2.810 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -6.193 0.853 1.998 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -4.773 3.341 -1.201 1.00 0.00 H new ATOM 0 HH TYR A 10 -4.882 4.021 0.922 1.00 0.00 H new ATOM 147 N ARG A 11 -3.420 -1.021 -3.968 1.00 0.00 N ATOM 148 CA ARG A 11 -2.250 -0.295 -4.445 1.00 0.00 C ATOM 149 C ARG A 11 -2.453 1.209 -4.299 1.00 0.00 C ATOM 150 O ARG A 11 -3.553 1.719 -4.505 1.00 0.00 O ATOM 151 CB ARG A 11 -1.983 -0.633 -5.912 1.00 0.00 C ATOM 152 CG ARG A 11 -1.633 -2.116 -6.042 1.00 0.00 C ATOM 153 CD ARG A 11 -1.561 -2.495 -7.521 1.00 0.00 C ATOM 154 NE ARG A 11 -2.877 -2.379 -8.140 1.00 0.00 N ATOM 155 CZ ARG A 11 -3.041 -2.559 -9.446 1.00 0.00 C ATOM 156 NH1 ARG A 11 -2.015 -2.845 -10.199 1.00 0.00 N ATOM 157 NH2 ARG A 11 -4.230 -2.451 -9.975 1.00 0.00 N ATOM 0 H ARG A 11 -4.003 -1.418 -4.705 1.00 0.00 H new ATOM 0 HA ARG A 11 -1.393 -0.596 -3.842 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -2.862 -0.402 -6.514 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -1.165 -0.021 -6.293 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -0.678 -2.319 -5.557 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -2.383 -2.723 -5.536 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -0.852 -1.846 -8.035 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -1.192 -3.516 -7.624 1.00 0.00 H new ATOM 0 HE ARG A 11 -3.686 -2.156 -7.560 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -1.087 -2.930 -9.785 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -2.141 -2.983 -11.202 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -5.032 -2.229 -9.386 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -4.357 -2.589 -10.978 1.00 0.00 H new HETATM 171 N ABA A 12 -1.385 1.915 -3.945 1.00 0.00 N HETATM 172 CA ABA A 12 -1.462 3.360 -3.776 1.00 0.00 C HETATM 173 C ABA A 12 -0.873 4.071 -4.991 1.00 0.00 C HETATM 174 O ABA A 12 -0.769 5.297 -5.012 1.00 0.00 O HETATM 175 CB ABA A 12 -0.683 3.771 -2.528 1.00 0.00 C HETATM 176 CG ABA A 12 -1.599 4.177 -1.456 1.00 0.00 C HETATM 0 HG2 ABA A 12 -2.199 5.023 -1.791 1.00 0.00 H new HETATM 0 HB3 ABA A 12 -0.009 4.593 -2.768 1.00 0.00 H new HETATM 0 HB2 ABA A 12 -0.064 2.940 -2.189 1.00 0.00 H new HETATM 0 HA ABA A 12 -2.509 3.643 -3.671 1.00 0.00 H new ATOM 182 N ARG A 13 -0.488 3.294 -5.997 1.00 0.00 N ATOM 183 CA ARG A 13 0.093 3.858 -7.210 1.00 0.00 C ATOM 184 C ARG A 13 -0.503 3.190 -8.445 1.00 0.00 C ATOM 185 O ARG A 13 -1.257 2.246 -8.276 1.00 0.00 O ATOM 186 CB ARG A 13 1.615 3.674 -7.210 1.00 0.00 C ATOM 187 CG ARG A 13 2.050 2.854 -5.992 1.00 0.00 C ATOM 188 CD ARG A 13 1.470 1.443 -6.092 1.00 0.00 C ATOM 189 NE ARG A 13 2.544 0.468 -6.213 1.00 0.00 N ATOM 190 CZ ARG A 13 3.161 -0.014 -5.139 1.00 0.00 C ATOM 191 NH1 ARG A 13 2.809 0.389 -3.948 1.00 0.00 N ATOM 192 NH2 ARG A 13 4.118 -0.890 -5.274 1.00 0.00 N ATOM 193 OXT ARG A 13 -0.197 3.632 -9.540 1.00 0.00 O ATOM 0 H ARG A 13 -0.567 2.277 -5.997 1.00 0.00 H new ATOM 0 HA ARG A 13 -0.137 4.923 -7.235 1.00 0.00 H new ATOM 0 HB2 ARG A 13 1.928 3.172 -8.126 1.00 0.00 H new ATOM 0 HB3 ARG A 13 2.106 4.647 -7.196 1.00 0.00 H new ATOM 0 HG2 ARG A 13 3.138 2.808 -5.941 1.00 0.00 H new ATOM 0 HG3 ARG A 13 1.708 3.335 -5.076 1.00 0.00 H new ATOM 0 HD2 ARG A 13 0.869 1.225 -5.209 1.00 0.00 H new ATOM 0 HD3 ARG A 13 0.807 1.374 -6.954 1.00 0.00 H new ATOM 0 HE ARG A 13 2.828 0.149 -7.139 1.00 0.00 H new ATOM 0 HH11 ARG A 13 2.060 1.074 -3.842 1.00 0.00 H new ATOM 0 HH12 ARG A 13 3.283 0.019 -3.124 1.00 0.00 H new ATOM 0 HH21 ARG A 13 4.393 -1.205 -6.204 1.00 0.00 H new ATOM 0 HH22 ARG A 13 4.591 -1.260 -4.449 1.00 0.00 H new TER 207 ARG A 13