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 HN2 : A 3 ABA N : A 2 CYS C :(H bumps) 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 HG2 : 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 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 -1.759 2.601 -8.070 1.00 0.00 N1+ ATOM 2 CA GLY A 1 -0.882 1.431 -8.358 1.00 0.00 C ATOM 3 C GLY A 1 -1.082 0.366 -7.285 1.00 0.00 C ATOM 4 O GLY A 1 -2.075 -0.360 -7.297 1.00 0.00 O ATOM 0 H1 GLY A 1 -1.622 3.326 -8.802 1.00 0.00 H new ATOM 0 H2 GLY A 1 -2.754 2.297 -8.066 1.00 0.00 H new ATOM 0 H3 GLY A 1 -1.515 2.997 -7.140 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -1.117 1.021 -9.340 1.00 0.00 H new ATOM 0 HA3 GLY A 1 0.162 1.744 -8.384 1.00 0.00 H new ATOM 10 N CYS A 2 -0.129 0.280 -6.360 1.00 0.00 N ATOM 11 CA CYS A 2 -0.210 -0.703 -5.282 1.00 0.00 C ATOM 12 C CYS A 2 -0.565 -0.036 -3.968 1.00 0.00 C ATOM 13 O CYS A 2 0.084 -0.264 -2.947 1.00 0.00 O ATOM 14 CB CYS A 2 1.105 -1.429 -5.144 1.00 0.00 C ATOM 15 SG CYS A 2 2.375 -0.283 -4.555 1.00 0.00 S ATOM 0 H CYS A 2 0.701 0.873 -6.334 1.00 0.00 H new ATOM 0 HA CYS A 2 -0.994 -1.418 -5.532 1.00 0.00 H new ATOM 0 HB2 CYS A 2 1.001 -2.261 -4.447 1.00 0.00 H new ATOM 0 HB3 CYS A 2 1.400 -1.852 -6.104 1.00 0.00 H new HETATM 20 N ABA A 3 -1.585 0.781 -4.012 1.00 0.00 N HETATM 21 CA ABA A 3 -2.038 1.500 -2.827 1.00 0.00 C HETATM 22 C ABA A 3 -3.001 0.640 -2.012 1.00 0.00 C HETATM 23 O ABA A 3 -2.994 0.672 -0.776 1.00 0.00 O HETATM 24 CB ABA A 3 -2.729 2.801 -3.233 1.00 0.00 C HETATM 25 CG ABA A 3 -2.694 3.724 -2.108 1.00 0.00 C HETATM 0 HG3 ABA A 3 -1.658 3.927 -1.836 1.00 0.00 H new HETATM 0 HB3 ABA A 3 -3.760 2.604 -3.527 1.00 0.00 H new HETATM 0 HB2 ABA A 3 -2.229 3.240 -4.096 1.00 0.00 H new HETATM 0 HA ABA A 3 -1.167 1.731 -2.213 1.00 0.00 H new ATOM 31 N SER A 4 -3.834 -0.123 -2.712 1.00 0.00 N ATOM 32 CA SER A 4 -4.800 -0.989 -2.050 1.00 0.00 C ATOM 33 C SER A 4 -4.127 -2.269 -1.567 1.00 0.00 C ATOM 34 O SER A 4 -4.711 -3.039 -0.803 1.00 0.00 O ATOM 35 CB SER A 4 -5.935 -1.339 -3.013 1.00 0.00 C ATOM 36 OG SER A 4 -5.429 -2.156 -4.059 1.00 0.00 O ATOM 0 H SER A 4 -3.859 -0.159 -3.731 1.00 0.00 H new ATOM 0 HA SER A 4 -5.206 -0.458 -1.189 1.00 0.00 H new ATOM 0 HB2 SER A 4 -6.731 -1.861 -2.481 1.00 0.00 H new ATOM 0 HB3 SER A 4 -6.371 -0.429 -3.425 1.00 0.00 H new ATOM 0 HG SER A 4 -6.155 -2.383 -4.677 1.00 0.00 H new ATOM 42 N ASP A 5 -2.896 -2.494 -2.020 1.00 0.00 N ATOM 43 CA ASP A 5 -2.166 -3.692 -1.627 1.00 0.00 C ATOM 44 C ASP A 5 -1.320 -3.437 -0.358 1.00 0.00 C ATOM 45 O ASP A 5 -0.440 -2.575 -0.368 1.00 0.00 O ATOM 46 CB ASP A 5 -1.258 -4.142 -2.765 1.00 0.00 C ATOM 47 CG ASP A 5 -2.098 -4.446 -4.001 1.00 0.00 C ATOM 48 OD1 ASP A 5 -3.308 -4.519 -3.868 1.00 0.00 O ATOM 49 OD2 ASP A 5 -1.518 -4.599 -5.064 1.00 0.00 O ATOM 0 H ASP A 5 -2.391 -1.871 -2.650 1.00 0.00 H new ATOM 0 HA ASP A 5 -2.892 -4.474 -1.405 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -0.529 -3.364 -2.991 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -0.697 -5.028 -2.467 1.00 0.00 H new ATOM 54 N PRO A 6 -1.565 -4.161 0.726 1.00 0.00 N ATOM 55 CA PRO A 6 -0.812 -3.981 2.007 1.00 0.00 C ATOM 56 C PRO A 6 0.616 -4.504 1.917 1.00 0.00 C ATOM 57 O PRO A 6 1.444 -4.226 2.784 1.00 0.00 O ATOM 58 CB PRO A 6 -1.639 -4.771 3.028 1.00 0.00 C ATOM 59 CG PRO A 6 -2.369 -5.803 2.243 1.00 0.00 C ATOM 60 CD PRO A 6 -2.577 -5.229 0.849 1.00 0.00 C ATOM 0 HA PRO A 6 -0.699 -2.930 2.274 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -0.997 -5.232 3.779 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -2.333 -4.119 3.558 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -1.798 -6.730 2.198 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -3.325 -6.040 2.710 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -2.442 -5.992 0.083 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -3.586 -4.834 0.730 1.00 0.00 H new ATOM 68 N ARG A 7 0.893 -5.266 0.866 1.00 0.00 N ATOM 69 CA ARG A 7 2.222 -5.826 0.675 1.00 0.00 C ATOM 70 C ARG A 7 3.170 -4.774 0.104 1.00 0.00 C ATOM 71 O ARG A 7 4.385 -4.969 0.087 1.00 0.00 O ATOM 72 CB ARG A 7 2.153 -7.022 -0.277 1.00 0.00 C ATOM 73 CG ARG A 7 1.415 -8.177 0.404 1.00 0.00 C ATOM 74 CD ARG A 7 1.463 -9.410 -0.500 1.00 0.00 C ATOM 75 NE ARG A 7 0.714 -9.158 -1.738 1.00 0.00 N ATOM 76 CZ ARG A 7 1.328 -8.840 -2.873 1.00 0.00 C ATOM 77 NH1 ARG A 7 2.629 -8.738 -2.904 1.00 0.00 N ATOM 78 NH2 ARG A 7 0.631 -8.628 -3.955 1.00 0.00 N ATOM 0 H ARG A 7 0.220 -5.508 0.139 1.00 0.00 H new ATOM 0 HA ARG A 7 2.600 -6.153 1.643 1.00 0.00 H new ATOM 0 HB2 ARG A 7 1.639 -6.740 -1.196 1.00 0.00 H new ATOM 0 HB3 ARG A 7 3.159 -7.335 -0.558 1.00 0.00 H new ATOM 0 HG2 ARG A 7 1.874 -8.400 1.367 1.00 0.00 H new ATOM 0 HG3 ARG A 7 0.380 -7.897 0.602 1.00 0.00 H new ATOM 0 HD2 ARG A 7 2.498 -9.657 -0.736 1.00 0.00 H new ATOM 0 HD3 ARG A 7 1.041 -10.269 0.021 1.00 0.00 H new ATOM 0 HE ARG A 7 -0.303 -9.229 -1.726 1.00 0.00 H new ATOM 0 HH11 ARG A 7 3.174 -8.902 -2.057 1.00 0.00 H new ATOM 0 HH12 ARG A 7 3.101 -8.494 -3.775 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -0.386 -8.706 -3.930 1.00 0.00 H new ATOM 0 HH22 ARG A 7 1.103 -8.384 -4.826 1.00 0.00 H new ATOM 92 N CYS A 8 2.606 -3.661 -0.364 1.00 0.00 N ATOM 93 CA CYS A 8 3.417 -2.591 -0.935 1.00 0.00 C ATOM 94 C CYS A 8 3.967 -1.676 0.159 1.00 0.00 C ATOM 95 O CYS A 8 3.406 -1.626 1.254 1.00 0.00 O ATOM 96 CB CYS A 8 2.585 -1.774 -1.927 1.00 0.00 C ATOM 97 SG CYS A 8 3.578 -1.422 -3.400 1.00 0.00 S ATOM 0 H CYS A 8 1.602 -3.479 -0.359 1.00 0.00 H new ATOM 0 HA CYS A 8 4.259 -3.045 -1.458 1.00 0.00 H new ATOM 0 HB2 CYS A 8 1.686 -2.324 -2.204 1.00 0.00 H new ATOM 0 HB3 CYS A 8 2.259 -0.843 -1.464 1.00 0.00 H new ATOM 102 N ARG A 9 5.058 -0.975 -0.128 1.00 0.00 N ATOM 103 CA ARG A 9 5.662 -0.089 0.861 1.00 0.00 C ATOM 104 C ARG A 9 4.692 1.019 1.256 1.00 0.00 C ATOM 105 O ARG A 9 4.598 1.384 2.428 1.00 0.00 O ATOM 106 CB ARG A 9 6.939 0.534 0.293 1.00 0.00 C ATOM 107 CG ARG A 9 8.009 -0.549 0.136 1.00 0.00 C ATOM 108 CD ARG A 9 9.282 0.071 -0.444 1.00 0.00 C ATOM 109 NE ARG A 9 9.833 1.050 0.485 1.00 0.00 N ATOM 110 CZ ARG A 9 10.564 0.671 1.528 1.00 0.00 C ATOM 111 NH1 ARG A 9 10.797 -0.596 1.736 1.00 0.00 N ATOM 112 NH2 ARG A 9 11.047 1.566 2.346 1.00 0.00 N ATOM 0 H ARG A 9 5.538 -1.002 -1.027 1.00 0.00 H new ATOM 0 HA ARG A 9 5.904 -0.678 1.746 1.00 0.00 H new ATOM 0 HB2 ARG A 9 6.732 0.998 -0.671 1.00 0.00 H new ATOM 0 HB3 ARG A 9 7.298 1.322 0.956 1.00 0.00 H new ATOM 0 HG2 ARG A 9 8.222 -1.007 1.102 1.00 0.00 H new ATOM 0 HG3 ARG A 9 7.646 -1.341 -0.519 1.00 0.00 H new ATOM 0 HD2 ARG A 9 10.018 -0.709 -0.641 1.00 0.00 H new ATOM 0 HD3 ARG A 9 9.060 0.549 -1.398 1.00 0.00 H new ATOM 0 HE ARG A 9 9.654 2.043 0.332 1.00 0.00 H new ATOM 0 HH11 ARG A 9 10.418 -1.296 1.098 1.00 0.00 H new ATOM 0 HH12 ARG A 9 11.358 -0.887 2.537 1.00 0.00 H new ATOM 0 HH21 ARG A 9 10.863 2.556 2.185 1.00 0.00 H new ATOM 0 HH22 ARG A 9 11.608 1.275 3.147 1.00 0.00 H new ATOM 126 N TYR A 10 3.972 1.547 0.273 1.00 0.00 N ATOM 127 CA TYR A 10 3.013 2.613 0.535 1.00 0.00 C ATOM 128 C TYR A 10 1.609 2.033 0.686 1.00 0.00 C ATOM 129 O TYR A 10 1.131 1.309 -0.188 1.00 0.00 O ATOM 130 CB TYR A 10 3.033 3.628 -0.609 1.00 0.00 C ATOM 131 CG TYR A 10 2.118 4.783 -0.274 1.00 0.00 C ATOM 132 CD1 TYR A 10 2.495 5.709 0.705 1.00 0.00 C ATOM 133 CD2 TYR A 10 0.896 4.928 -0.942 1.00 0.00 C ATOM 134 CE1 TYR A 10 1.650 6.782 1.017 1.00 0.00 C ATOM 135 CE2 TYR A 10 0.051 6.001 -0.631 1.00 0.00 C ATOM 136 CZ TYR A 10 0.429 6.927 0.349 1.00 0.00 C ATOM 137 OH TYR A 10 -0.404 7.983 0.657 1.00 0.00 O ATOM 0 H TYR A 10 4.033 1.258 -0.703 1.00 0.00 H new ATOM 0 HA TYR A 10 3.291 3.114 1.462 1.00 0.00 H new ATOM 0 HB2 TYR A 10 4.048 3.990 -0.771 1.00 0.00 H new ATOM 0 HB3 TYR A 10 2.712 3.153 -1.536 1.00 0.00 H new ATOM 0 HD1 TYR A 10 3.438 5.597 1.220 1.00 0.00 H new ATOM 0 HD2 TYR A 10 0.605 4.213 -1.697 1.00 0.00 H new ATOM 0 HE1 TYR A 10 1.941 7.497 1.773 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -0.891 6.114 -1.147 1.00 0.00 H new ATOM 0 HH TYR A 10 -1.210 7.937 0.101 1.00 0.00 H new ATOM 147 N ARG A 11 0.955 2.352 1.800 1.00 0.00 N ATOM 148 CA ARG A 11 -0.395 1.853 2.058 1.00 0.00 C ATOM 149 C ARG A 11 -1.414 2.983 1.971 1.00 0.00 C ATOM 150 O ARG A 11 -1.126 4.121 2.343 1.00 0.00 O ATOM 151 CB ARG A 11 -0.460 1.217 3.448 1.00 0.00 C ATOM 152 CG ARG A 11 0.497 0.025 3.509 1.00 0.00 C ATOM 153 CD ARG A 11 0.575 -0.494 4.946 1.00 0.00 C ATOM 154 NE ARG A 11 1.159 0.518 5.819 1.00 0.00 N ATOM 155 CZ ARG A 11 1.222 0.336 7.134 1.00 0.00 C ATOM 156 NH1 ARG A 11 0.759 -0.762 7.664 1.00 0.00 N ATOM 157 NH2 ARG A 11 1.749 1.257 7.895 1.00 0.00 N ATOM 0 H ARG A 11 1.334 2.950 2.535 1.00 0.00 H new ATOM 0 HA ARG A 11 -0.633 1.105 1.301 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -0.193 1.951 4.208 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -1.478 0.891 3.663 1.00 0.00 H new ATOM 0 HG2 ARG A 11 0.152 -0.766 2.844 1.00 0.00 H new ATOM 0 HG3 ARG A 11 1.487 0.322 3.164 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -0.422 -0.757 5.299 1.00 0.00 H new ATOM 0 HD3 ARG A 11 1.175 -1.403 4.979 1.00 0.00 H new ATOM 0 HE ARG A 11 1.525 1.379 5.414 1.00 0.00 H new ATOM 0 HH11 ARG A 11 0.348 -1.482 7.069 1.00 0.00 H new ATOM 0 HH12 ARG A 11 0.808 -0.901 8.673 1.00 0.00 H new ATOM 0 HH21 ARG A 11 2.112 2.115 7.480 1.00 0.00 H new ATOM 0 HH22 ARG A 11 1.798 1.118 8.904 1.00 0.00 H new HETATM 171 N ABA A 12 -2.606 2.662 1.476 1.00 0.00 N HETATM 172 CA ABA A 12 -3.657 3.664 1.346 1.00 0.00 C HETATM 173 C ABA A 12 -5.025 3.017 1.348 1.00 0.00 C HETATM 174 O ABA A 12 -6.048 3.688 1.483 1.00 0.00 O HETATM 175 CB ABA A 12 -3.471 4.461 0.060 1.00 0.00 C HETATM 176 CG ABA A 12 -3.515 3.541 -1.070 1.00 0.00 C HETATM 0 HG3 ABA A 12 -4.478 3.031 -1.087 1.00 0.00 H new HETATM 0 HB3 ABA A 12 -2.519 4.992 0.079 1.00 0.00 H new HETATM 0 HB2 ABA A 12 -4.254 5.214 -0.035 1.00 0.00 H new HETATM 0 HA ABA A 12 -3.588 4.336 2.201 1.00 0.00 H new HETATM 0 H ABA A 12 -2.850 1.674 1.553 1.00 0.00 H new ATOM 182 N ARG A 13 -5.022 1.715 1.203 1.00 0.00 N ATOM 183 CA ARG A 13 -6.267 0.954 1.189 1.00 0.00 C ATOM 184 C ARG A 13 -7.228 1.537 0.159 1.00 0.00 C ATOM 185 O ARG A 13 -6.752 2.145 -0.786 1.00 0.00 O ATOM 186 CB ARG A 13 -6.914 0.994 2.579 1.00 0.00 C ATOM 187 CG ARG A 13 -5.833 0.881 3.663 1.00 0.00 C ATOM 188 CD ARG A 13 -4.989 -0.374 3.423 1.00 0.00 C ATOM 189 NE ARG A 13 -5.854 -1.537 3.258 1.00 0.00 N ATOM 190 CZ ARG A 13 -5.374 -2.694 2.816 1.00 0.00 C ATOM 191 NH1 ARG A 13 -4.107 -2.806 2.524 1.00 0.00 N ATOM 192 NH2 ARG A 13 -6.170 -3.719 2.673 1.00 0.00 N ATOM 193 OXT ARG A 13 -8.424 1.367 0.328 1.00 0.00 O ATOM 0 H ARG A 13 -4.178 1.152 1.093 1.00 0.00 H new ATOM 0 HA ARG A 13 -6.046 -0.079 0.922 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -7.471 1.923 2.704 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -7.629 0.178 2.680 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -5.197 1.766 3.650 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -6.296 0.836 4.649 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -4.371 -0.242 2.535 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -4.311 -0.532 4.262 1.00 0.00 H new ATOM 0 HE ARG A 13 -6.845 -1.460 3.486 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -3.485 -2.005 2.635 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -3.738 -3.694 2.185 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -7.160 -3.631 2.901 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -5.801 -4.607 2.334 1.00 0.00 H new TER 207 ARG A 13