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 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 2.238 5.313 4.344 1.00 0.00 N1+ ATOM 2 CA GLY A 1 2.336 4.211 5.342 1.00 0.00 C ATOM 3 C GLY A 1 2.005 2.882 4.671 1.00 0.00 C ATOM 4 O GLY A 1 2.886 2.197 4.152 1.00 0.00 O ATOM 0 H1 GLY A 1 2.464 6.218 4.803 1.00 0.00 H new ATOM 0 H2 GLY A 1 2.910 5.140 3.569 1.00 0.00 H new ATOM 0 H3 GLY A 1 1.271 5.350 3.962 1.00 0.00 H new ATOM 0 HA2 GLY A 1 3.341 4.177 5.763 1.00 0.00 H new ATOM 0 HA3 GLY A 1 1.649 4.393 6.169 1.00 0.00 H new ATOM 10 N CYS A 2 0.727 2.521 4.681 1.00 0.00 N ATOM 11 CA CYS A 2 0.301 1.273 4.066 1.00 0.00 C ATOM 12 C CYS A 2 0.586 1.329 2.576 1.00 0.00 C ATOM 13 O CYS A 2 1.122 0.387 1.992 1.00 0.00 O ATOM 14 CB CYS A 2 -1.197 1.068 4.294 1.00 0.00 C ATOM 15 SG CYS A 2 -1.655 -0.619 3.831 1.00 0.00 S ATOM 0 H CYS A 2 -0.023 3.068 5.103 1.00 0.00 H new ATOM 0 HA CYS A 2 0.846 0.442 4.514 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -1.444 1.249 5.340 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -1.767 1.785 3.703 1.00 0.00 H new HETATM 20 N ABA A 3 0.233 2.455 1.972 1.00 0.00 N HETATM 21 CA ABA A 3 0.454 2.662 0.548 1.00 0.00 C HETATM 22 C ABA A 3 1.866 2.248 0.154 1.00 0.00 C HETATM 23 O ABA A 3 2.063 1.509 -0.810 1.00 0.00 O HETATM 24 CB ABA A 3 0.240 4.134 0.199 1.00 0.00 C HETATM 25 CG ABA A 3 -1.167 4.352 -0.145 1.00 0.00 C HETATM 0 HN2 ABA A 3 -0.669 2.687 2.387 1.00 0.00 H new HETATM 0 HG3 ABA A 3 -1.795 4.084 0.705 1.00 0.00 H new HETATM 0 HB3 ABA A 3 0.879 4.418 -0.638 1.00 0.00 H new HETATM 0 HB2 ABA A 3 0.521 4.764 1.043 1.00 0.00 H new HETATM 0 HA ABA A 3 -0.258 2.046 -0.002 1.00 0.00 H new ATOM 31 N SER A 4 2.846 2.733 0.903 1.00 0.00 N ATOM 32 CA SER A 4 4.239 2.409 0.619 1.00 0.00 C ATOM 33 C SER A 4 4.476 0.906 0.732 1.00 0.00 C ATOM 34 O SER A 4 5.190 0.318 -0.080 1.00 0.00 O ATOM 35 CB SER A 4 5.154 3.145 1.599 1.00 0.00 C ATOM 36 OG SER A 4 5.065 4.545 1.365 1.00 0.00 O ATOM 0 H SER A 4 2.706 3.347 1.705 1.00 0.00 H new ATOM 0 HA SER A 4 4.465 2.724 -0.400 1.00 0.00 H new ATOM 0 HB2 SER A 4 4.865 2.917 2.625 1.00 0.00 H new ATOM 0 HB3 SER A 4 6.183 2.809 1.476 1.00 0.00 H new ATOM 0 HG SER A 4 5.649 5.019 1.993 1.00 0.00 H new ATOM 42 N ASP A 5 3.876 0.289 1.745 1.00 0.00 N ATOM 43 CA ASP A 5 4.041 -1.145 1.957 1.00 0.00 C ATOM 44 C ASP A 5 3.278 -1.967 0.891 1.00 0.00 C ATOM 45 O ASP A 5 2.115 -1.680 0.609 1.00 0.00 O ATOM 46 CB ASP A 5 3.549 -1.524 3.353 1.00 0.00 C ATOM 47 CG ASP A 5 4.402 -0.830 4.408 1.00 0.00 C ATOM 48 OD1 ASP A 5 5.464 -0.341 4.057 1.00 0.00 O ATOM 49 OD2 ASP A 5 3.982 -0.796 5.553 1.00 0.00 O ATOM 0 H ASP A 5 3.276 0.754 2.426 1.00 0.00 H new ATOM 0 HA ASP A 5 5.102 -1.378 1.866 1.00 0.00 H new ATOM 0 HB2 ASP A 5 2.504 -1.237 3.471 1.00 0.00 H new ATOM 0 HB3 ASP A 5 3.599 -2.605 3.485 1.00 0.00 H new ATOM 54 N PRO A 6 3.901 -2.978 0.300 1.00 0.00 N ATOM 55 CA PRO A 6 3.250 -3.827 -0.748 1.00 0.00 C ATOM 56 C PRO A 6 2.171 -4.732 -0.167 1.00 0.00 C ATOM 57 O PRO A 6 1.315 -5.239 -0.891 1.00 0.00 O ATOM 58 CB PRO A 6 4.412 -4.649 -1.321 1.00 0.00 C ATOM 59 CG PRO A 6 5.426 -4.715 -0.235 1.00 0.00 C ATOM 60 CD PRO A 6 5.281 -3.431 0.569 1.00 0.00 C ATOM 0 HA PRO A 6 2.736 -3.229 -1.500 1.00 0.00 H new ATOM 0 HB2 PRO A 6 4.082 -5.647 -1.611 1.00 0.00 H new ATOM 0 HB3 PRO A 6 4.823 -4.178 -2.214 1.00 0.00 H new ATOM 0 HG2 PRO A 6 5.262 -5.589 0.396 1.00 0.00 H new ATOM 0 HG3 PRO A 6 6.431 -4.803 -0.647 1.00 0.00 H new ATOM 0 HD2 PRO A 6 5.440 -3.609 1.633 1.00 0.00 H new ATOM 0 HD3 PRO A 6 6.011 -2.684 0.258 1.00 0.00 H new ATOM 68 N ARG A 7 2.222 -4.932 1.144 1.00 0.00 N ATOM 69 CA ARG A 7 1.250 -5.781 1.817 1.00 0.00 C ATOM 70 C ARG A 7 -0.124 -5.115 1.839 1.00 0.00 C ATOM 71 O ARG A 7 -1.135 -5.776 2.079 1.00 0.00 O ATOM 72 CB ARG A 7 1.712 -6.061 3.249 1.00 0.00 C ATOM 73 CG ARG A 7 2.969 -6.937 3.230 1.00 0.00 C ATOM 74 CD ARG A 7 2.571 -8.416 3.214 1.00 0.00 C ATOM 75 NE ARG A 7 1.872 -8.756 4.446 1.00 0.00 N ATOM 76 CZ ARG A 7 1.300 -9.945 4.605 1.00 0.00 C ATOM 77 NH1 ARG A 7 1.361 -10.832 3.650 1.00 0.00 N ATOM 78 NH2 ARG A 7 0.677 -10.225 5.717 1.00 0.00 N ATOM 0 H ARG A 7 2.923 -4.519 1.759 1.00 0.00 H new ATOM 0 HA ARG A 7 1.172 -6.720 1.269 1.00 0.00 H new ATOM 0 HB2 ARG A 7 1.920 -5.123 3.763 1.00 0.00 H new ATOM 0 HB3 ARG A 7 0.919 -6.560 3.805 1.00 0.00 H new ATOM 0 HG2 ARG A 7 3.572 -6.704 2.353 1.00 0.00 H new ATOM 0 HG3 ARG A 7 3.584 -6.726 4.105 1.00 0.00 H new ATOM 0 HD2 ARG A 7 1.932 -8.620 2.355 1.00 0.00 H new ATOM 0 HD3 ARG A 7 3.459 -9.039 3.106 1.00 0.00 H new ATOM 0 HE ARG A 7 1.821 -8.070 5.199 1.00 0.00 H new ATOM 0 HH11 ARG A 7 1.848 -10.613 2.781 1.00 0.00 H new ATOM 0 HH12 ARG A 7 0.922 -11.744 3.773 1.00 0.00 H new ATOM 0 HH21 ARG A 7 0.629 -9.531 6.463 1.00 0.00 H new ATOM 0 HH22 ARG A 7 0.238 -11.137 5.840 1.00 0.00 H new ATOM 92 N CYS A 8 -0.157 -3.805 1.595 1.00 0.00 N ATOM 93 CA CYS A 8 -1.420 -3.072 1.599 1.00 0.00 C ATOM 94 C CYS A 8 -2.472 -3.818 0.782 1.00 0.00 C ATOM 95 O CYS A 8 -2.160 -4.449 -0.227 1.00 0.00 O ATOM 96 CB CYS A 8 -1.211 -1.669 1.022 1.00 0.00 C ATOM 97 SG CYS A 8 -2.258 -0.481 1.906 1.00 0.00 S ATOM 0 H CYS A 8 0.666 -3.237 1.395 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.771 -2.988 2.627 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.163 -1.381 1.111 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.454 -1.662 -0.040 1.00 0.00 H new ATOM 102 N ARG A 9 -3.719 -3.741 1.236 1.00 0.00 N ATOM 103 CA ARG A 9 -4.819 -4.414 0.555 1.00 0.00 C ATOM 104 C ARG A 9 -4.984 -3.880 -0.863 1.00 0.00 C ATOM 105 O ARG A 9 -5.299 -4.636 -1.783 1.00 0.00 O ATOM 106 CB ARG A 9 -6.121 -4.217 1.336 1.00 0.00 C ATOM 107 CG ARG A 9 -6.057 -5.016 2.640 1.00 0.00 C ATOM 108 CD ARG A 9 -7.323 -4.757 3.459 1.00 0.00 C ATOM 109 NE ARG A 9 -7.302 -5.547 4.684 1.00 0.00 N ATOM 110 CZ ARG A 9 -6.631 -5.136 5.756 1.00 0.00 C ATOM 111 NH1 ARG A 9 -5.976 -4.007 5.722 1.00 0.00 N ATOM 112 NH2 ARG A 9 -6.626 -5.860 6.841 1.00 0.00 N ATOM 0 H ARG A 9 -3.992 -3.221 2.070 1.00 0.00 H new ATOM 0 HA ARG A 9 -4.588 -5.478 0.502 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -6.272 -3.159 1.552 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -6.971 -4.545 0.737 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -5.963 -6.080 2.423 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -5.175 -4.728 3.213 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -7.396 -3.697 3.703 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -8.204 -5.010 2.870 1.00 0.00 H new ATOM 0 HE ARG A 9 -7.811 -6.430 4.719 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -5.979 -3.441 4.874 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -5.461 -3.691 6.544 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -7.137 -6.742 6.868 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -6.111 -5.544 7.663 1.00 0.00 H new ATOM 126 N TYR A 10 -4.772 -2.578 -1.029 1.00 0.00 N ATOM 127 CA TYR A 10 -4.905 -1.955 -2.341 1.00 0.00 C ATOM 128 C TYR A 10 -3.656 -1.157 -2.684 1.00 0.00 C ATOM 129 O TYR A 10 -2.966 -0.650 -1.799 1.00 0.00 O ATOM 130 CB TYR A 10 -6.117 -1.026 -2.346 1.00 0.00 C ATOM 131 CG TYR A 10 -5.898 0.087 -1.347 1.00 0.00 C ATOM 132 CD1 TYR A 10 -6.233 -0.109 -0.001 1.00 0.00 C ATOM 133 CD2 TYR A 10 -5.369 1.313 -1.765 1.00 0.00 C ATOM 134 CE1 TYR A 10 -6.039 0.923 0.926 1.00 0.00 C ATOM 135 CE2 TYR A 10 -5.175 2.344 -0.838 1.00 0.00 C ATOM 136 CZ TYR A 10 -5.510 2.150 0.507 1.00 0.00 C ATOM 137 OH TYR A 10 -5.319 3.166 1.420 1.00 0.00 O ATOM 0 H TYR A 10 -4.510 -1.939 -0.279 1.00 0.00 H new ATOM 0 HA TYR A 10 -5.037 -2.739 -3.086 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -6.267 -0.611 -3.343 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -7.019 -1.584 -2.094 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -6.641 -1.056 0.322 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -5.110 1.464 -2.803 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -6.297 0.772 1.964 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -4.766 3.290 -1.161 1.00 0.00 H new ATOM 0 HH TYR A 10 -4.944 3.948 0.965 1.00 0.00 H new ATOM 147 N ARG A 11 -3.372 -1.049 -3.978 1.00 0.00 N ATOM 148 CA ARG A 11 -2.202 -0.312 -4.432 1.00 0.00 C ATOM 149 C ARG A 11 -2.429 1.188 -4.290 1.00 0.00 C ATOM 150 O ARG A 11 -3.527 1.685 -4.536 1.00 0.00 O ATOM 151 CB ARG A 11 -1.902 -0.649 -5.893 1.00 0.00 C ATOM 152 CG ARG A 11 -1.398 -2.090 -5.995 1.00 0.00 C ATOM 153 CD ARG A 11 -0.990 -2.380 -7.441 1.00 0.00 C ATOM 154 NE ARG A 11 -2.173 -2.371 -8.310 1.00 0.00 N ATOM 155 CZ ARG A 11 -2.490 -1.312 -9.048 1.00 0.00 C ATOM 156 NH1 ARG A 11 -1.746 -0.241 -9.007 1.00 0.00 N ATOM 157 NH2 ARG A 11 -3.546 -1.344 -9.815 1.00 0.00 N ATOM 0 H ARG A 11 -3.933 -1.460 -4.725 1.00 0.00 H new ATOM 0 HA ARG A 11 -1.352 -0.601 -3.814 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -2.800 -0.524 -6.497 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -1.153 0.037 -6.289 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -0.549 -2.239 -5.328 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -2.177 -2.784 -5.678 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -0.273 -1.633 -7.782 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -0.493 -3.348 -7.500 1.00 0.00 H new ATOM 0 HE ARG A 11 -2.767 -3.199 -8.348 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -0.921 -0.216 -8.408 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -1.990 0.571 -9.574 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -4.127 -2.181 -9.848 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -3.790 -0.532 -10.382 1.00 0.00 H new HETATM 171 N ABA A 12 -1.385 1.902 -3.894 1.00 0.00 N HETATM 172 CA ABA A 12 -1.486 3.342 -3.725 1.00 0.00 C HETATM 173 C ABA A 12 -0.936 4.065 -4.952 1.00 0.00 C HETATM 174 O ABA A 12 -0.295 3.456 -5.809 1.00 0.00 O HETATM 175 CB ABA A 12 -0.700 3.768 -2.485 1.00 0.00 C HETATM 176 CG ABA A 12 -1.616 4.177 -1.410 1.00 0.00 C HETATM 0 HG2 ABA A 12 -2.224 5.016 -1.749 1.00 0.00 H new HETATM 0 HB3 ABA A 12 -0.033 4.593 -2.736 1.00 0.00 H new HETATM 0 HB2 ABA A 12 -0.074 2.944 -2.143 1.00 0.00 H new HETATM 0 HA ABA A 12 -2.536 3.607 -3.604 1.00 0.00 H new ATOM 182 N ARG A 13 -1.192 5.366 -5.026 1.00 0.00 N ATOM 183 CA ARG A 13 -0.718 6.163 -6.152 1.00 0.00 C ATOM 184 C ARG A 13 0.751 6.530 -5.969 1.00 0.00 C ATOM 185 O ARG A 13 1.572 5.980 -6.684 1.00 0.00 O ATOM 186 CB ARG A 13 -1.553 7.441 -6.281 1.00 0.00 C ATOM 187 CG ARG A 13 -1.794 7.756 -7.760 1.00 0.00 C ATOM 188 CD ARG A 13 -0.450 7.981 -8.459 1.00 0.00 C ATOM 189 NE ARG A 13 -0.634 8.780 -9.665 1.00 0.00 N ATOM 190 CZ ARG A 13 0.395 9.091 -10.445 1.00 0.00 C ATOM 191 NH1 ARG A 13 1.596 8.681 -10.136 1.00 0.00 N ATOM 192 NH2 ARG A 13 0.207 9.807 -11.520 1.00 0.00 N ATOM 193 OXT ARG A 13 1.034 7.356 -5.117 1.00 0.00 O ATOM 0 H ARG A 13 -1.720 5.888 -4.327 1.00 0.00 H new ATOM 0 HA ARG A 13 -0.823 5.569 -7.060 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -2.506 7.317 -5.766 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -1.037 8.273 -5.802 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -2.330 6.935 -8.235 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -2.420 8.643 -7.857 1.00 0.00 H new ATOM 0 HD2 ARG A 13 0.240 8.485 -7.782 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -0.001 7.022 -8.715 1.00 0.00 H new ATOM 0 HE ARG A 13 -1.568 9.105 -9.914 1.00 0.00 H new ATOM 0 HH11 ARG A 13 1.744 8.122 -9.296 1.00 0.00 H new ATOM 0 HH12 ARG A 13 2.386 8.920 -10.735 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -0.731 10.128 -11.761 1.00 0.00 H new ATOM 0 HH22 ARG A 13 0.998 10.046 -12.119 1.00 0.00 H new TER 207 ARG A 13