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 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 Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= -0.04 USER MOD Single : A 10 TYR OH : rot 30:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -1.675 5.653 4.044 1.00 0.00 N1+ ATOM 2 CA GLY A 1 -2.103 4.387 3.386 1.00 0.00 C ATOM 3 C GLY A 1 -0.905 3.459 3.214 1.00 0.00 C ATOM 4 O GLY A 1 0.129 3.842 2.653 1.00 0.00 O ATOM 0 H1 GLY A 1 -2.497 6.280 4.158 1.00 0.00 H new ATOM 0 H2 GLY A 1 -1.271 5.439 4.978 1.00 0.00 H new ATOM 0 H3 GLY A 1 -0.958 6.125 3.456 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -2.870 3.897 3.986 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -2.548 4.604 2.415 1.00 0.00 H new ATOM 10 N CYS A 2 -1.056 2.230 3.691 1.00 0.00 N ATOM 11 CA CYS A 2 0.013 1.254 3.581 1.00 0.00 C ATOM 12 C CYS A 2 0.469 1.132 2.138 1.00 0.00 C ATOM 13 O CYS A 2 1.462 0.477 1.864 1.00 0.00 O ATOM 14 CB CYS A 2 -0.449 -0.108 4.103 1.00 0.00 C ATOM 15 SG CYS A 2 -2.120 -0.471 3.499 1.00 0.00 S ATOM 0 H CYS A 2 -1.900 1.891 4.153 1.00 0.00 H new ATOM 0 HA CYS A 2 0.852 1.593 4.188 1.00 0.00 H new ATOM 0 HB2 CYS A 2 0.242 -0.885 3.776 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -0.439 -0.111 5.193 1.00 0.00 H new HETATM 20 N ABA A 3 -0.267 1.767 1.227 1.00 0.00 N HETATM 21 CA ABA A 3 0.074 1.724 -0.195 1.00 0.00 C HETATM 22 C ABA A 3 1.586 1.639 -0.390 1.00 0.00 C HETATM 23 O ABA A 3 2.066 1.014 -1.336 1.00 0.00 O HETATM 24 CB ABA A 3 -0.440 2.980 -0.899 1.00 0.00 C HETATM 25 CG ABA A 3 -1.904 2.973 -0.927 1.00 0.00 C HETATM 0 HN2 ABA A 3 -1.244 1.825 1.516 1.00 0.00 H new HETATM 0 HG3 ABA A 3 -2.287 2.951 0.093 1.00 0.00 H new HETATM 0 HB3 ABA A 3 -0.049 3.024 -1.915 1.00 0.00 H new HETATM 0 HB2 ABA A 3 -0.082 3.870 -0.381 1.00 0.00 H new HETATM 0 HA ABA A 3 -0.395 0.838 -0.623 1.00 0.00 H new ATOM 31 N SER A 4 2.333 2.274 0.513 1.00 0.00 N ATOM 32 CA SER A 4 3.795 2.258 0.419 1.00 0.00 C ATOM 33 C SER A 4 4.342 0.838 0.594 1.00 0.00 C ATOM 34 O SER A 4 5.269 0.428 -0.105 1.00 0.00 O ATOM 35 CB SER A 4 4.390 3.167 1.493 1.00 0.00 C ATOM 36 OG SER A 4 4.042 2.663 2.777 1.00 0.00 O ATOM 0 H SER A 4 1.960 2.797 1.305 1.00 0.00 H new ATOM 0 HA SER A 4 4.077 2.618 -0.570 1.00 0.00 H new ATOM 0 HB2 SER A 4 5.474 3.212 1.388 1.00 0.00 H new ATOM 0 HB3 SER A 4 4.015 4.184 1.374 1.00 0.00 H new ATOM 0 HG SER A 4 4.423 3.242 3.470 1.00 0.00 H new ATOM 42 N ASP A 5 3.758 0.093 1.526 1.00 0.00 N ATOM 43 CA ASP A 5 4.183 -1.278 1.792 1.00 0.00 C ATOM 44 C ASP A 5 3.495 -2.269 0.835 1.00 0.00 C ATOM 45 O ASP A 5 2.352 -2.055 0.432 1.00 0.00 O ATOM 46 CB ASP A 5 3.843 -1.641 3.239 1.00 0.00 C ATOM 47 CG ASP A 5 4.707 -0.828 4.196 1.00 0.00 C ATOM 48 OD1 ASP A 5 5.683 -0.256 3.740 1.00 0.00 O ATOM 49 OD2 ASP A 5 4.385 -0.794 5.373 1.00 0.00 O ATOM 0 H ASP A 5 2.987 0.415 2.111 1.00 0.00 H new ATOM 0 HA ASP A 5 5.259 -1.343 1.633 1.00 0.00 H new ATOM 0 HB2 ASP A 5 2.788 -1.446 3.433 1.00 0.00 H new ATOM 0 HB3 ASP A 5 4.006 -2.706 3.404 1.00 0.00 H new ATOM 54 N PRO A 6 4.158 -3.351 0.475 1.00 0.00 N ATOM 55 CA PRO A 6 3.579 -4.380 -0.449 1.00 0.00 C ATOM 56 C PRO A 6 2.408 -5.144 0.173 1.00 0.00 C ATOM 57 O PRO A 6 1.522 -5.622 -0.535 1.00 0.00 O ATOM 58 CB PRO A 6 4.756 -5.324 -0.734 1.00 0.00 C ATOM 59 CG PRO A 6 5.696 -5.149 0.411 1.00 0.00 C ATOM 60 CD PRO A 6 5.523 -3.713 0.902 1.00 0.00 C ATOM 0 HA PRO A 6 3.164 -3.922 -1.346 1.00 0.00 H new ATOM 0 HB2 PRO A 6 4.420 -6.358 -0.811 1.00 0.00 H new ATOM 0 HB3 PRO A 6 5.239 -5.075 -1.679 1.00 0.00 H new ATOM 0 HG2 PRO A 6 5.474 -5.860 1.207 1.00 0.00 H new ATOM 0 HG3 PRO A 6 6.725 -5.331 0.099 1.00 0.00 H new ATOM 0 HD2 PRO A 6 5.634 -3.645 1.984 1.00 0.00 H new ATOM 0 HD3 PRO A 6 6.268 -3.049 0.463 1.00 0.00 H new ATOM 68 N ARG A 7 2.414 -5.258 1.496 1.00 0.00 N ATOM 69 CA ARG A 7 1.356 -5.971 2.204 1.00 0.00 C ATOM 70 C ARG A 7 0.045 -5.189 2.168 1.00 0.00 C ATOM 71 O ARG A 7 -1.016 -5.722 2.495 1.00 0.00 O ATOM 72 CB ARG A 7 1.775 -6.201 3.656 1.00 0.00 C ATOM 73 CG ARG A 7 2.918 -7.217 3.705 1.00 0.00 C ATOM 74 CD ARG A 7 3.183 -7.617 5.155 1.00 0.00 C ATOM 75 NE ARG A 7 3.677 -6.471 5.912 1.00 0.00 N ATOM 76 CZ ARG A 7 4.971 -6.174 5.945 1.00 0.00 C ATOM 77 NH1 ARG A 7 5.827 -6.911 5.290 1.00 0.00 N ATOM 78 NH2 ARG A 7 5.388 -5.145 6.632 1.00 0.00 N ATOM 0 H ARG A 7 3.138 -4.867 2.099 1.00 0.00 H new ATOM 0 HA ARG A 7 1.198 -6.928 1.707 1.00 0.00 H new ATOM 0 HB2 ARG A 7 2.091 -5.261 4.107 1.00 0.00 H new ATOM 0 HB3 ARG A 7 0.927 -6.564 4.237 1.00 0.00 H new ATOM 0 HG2 ARG A 7 2.662 -8.097 3.115 1.00 0.00 H new ATOM 0 HG3 ARG A 7 3.818 -6.789 3.264 1.00 0.00 H new ATOM 0 HD2 ARG A 7 2.267 -7.994 5.609 1.00 0.00 H new ATOM 0 HD3 ARG A 7 3.912 -8.426 5.189 1.00 0.00 H new ATOM 0 HE ARG A 7 3.016 -5.888 6.425 1.00 0.00 H new ATOM 0 HH11 ARG A 7 5.502 -7.715 4.753 1.00 0.00 H new ATOM 0 HH12 ARG A 7 6.821 -6.683 5.315 1.00 0.00 H new ATOM 0 HH21 ARG A 7 4.720 -4.569 7.144 1.00 0.00 H new ATOM 0 HH22 ARG A 7 6.382 -4.917 6.657 1.00 0.00 H new ATOM 92 N CYS A 8 0.125 -3.924 1.778 1.00 0.00 N ATOM 93 CA CYS A 8 -1.061 -3.078 1.720 1.00 0.00 C ATOM 94 C CYS A 8 -2.151 -3.737 0.878 1.00 0.00 C ATOM 95 O CYS A 8 -1.881 -4.274 -0.195 1.00 0.00 O ATOM 96 CB CYS A 8 -0.691 -1.731 1.107 1.00 0.00 C ATOM 97 SG CYS A 8 -1.971 -0.497 1.478 1.00 0.00 S ATOM 0 H CYS A 8 0.991 -3.463 1.499 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.440 -2.935 2.732 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.270 -1.397 1.499 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.577 -1.834 0.028 1.00 0.00 H new ATOM 102 N ARG A 9 -3.381 -3.690 1.379 1.00 0.00 N ATOM 103 CA ARG A 9 -4.508 -4.283 0.674 1.00 0.00 C ATOM 104 C ARG A 9 -4.719 -3.600 -0.673 1.00 0.00 C ATOM 105 O ARG A 9 -5.049 -4.251 -1.664 1.00 0.00 O ATOM 106 CB ARG A 9 -5.778 -4.159 1.516 1.00 0.00 C ATOM 107 CG ARG A 9 -5.673 -5.074 2.737 1.00 0.00 C ATOM 108 CD ARG A 9 -6.927 -4.924 3.599 1.00 0.00 C ATOM 109 NE ARG A 9 -6.849 -5.802 4.761 1.00 0.00 N ATOM 110 CZ ARG A 9 -7.818 -5.825 5.671 1.00 0.00 C ATOM 111 NH1 ARG A 9 -8.859 -5.050 5.536 1.00 0.00 N ATOM 112 NH2 ARG A 9 -7.727 -6.623 6.700 1.00 0.00 N ATOM 0 H ARG A 9 -3.621 -3.249 2.267 1.00 0.00 H new ATOM 0 HA ARG A 9 -4.289 -5.337 0.503 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -5.917 -3.126 1.834 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -6.650 -4.429 0.920 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -5.560 -6.110 2.419 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -4.787 -4.821 3.319 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -7.032 -3.889 3.923 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -7.812 -5.165 3.011 1.00 0.00 H new ATOM 0 HE ARG A 9 -6.037 -6.409 4.877 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -8.930 -4.426 4.732 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -9.602 -5.068 6.234 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -6.913 -7.228 6.806 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -8.470 -6.641 7.399 1.00 0.00 H new ATOM 126 N TYR A 10 -4.528 -2.281 -0.695 1.00 0.00 N ATOM 127 CA TYR A 10 -4.703 -1.504 -1.918 1.00 0.00 C ATOM 128 C TYR A 10 -3.433 -0.729 -2.260 1.00 0.00 C ATOM 129 O TYR A 10 -2.586 -0.493 -1.398 1.00 0.00 O ATOM 130 CB TYR A 10 -5.873 -0.536 -1.743 1.00 0.00 C ATOM 131 CG TYR A 10 -5.622 0.342 -0.540 1.00 0.00 C ATOM 132 CD1 TYR A 10 -6.039 -0.077 0.728 1.00 0.00 C ATOM 133 CD2 TYR A 10 -4.976 1.575 -0.693 1.00 0.00 C ATOM 134 CE1 TYR A 10 -5.810 0.736 1.845 1.00 0.00 C ATOM 135 CE2 TYR A 10 -4.748 2.389 0.422 1.00 0.00 C ATOM 136 CZ TYR A 10 -5.165 1.969 1.692 1.00 0.00 C ATOM 137 OH TYR A 10 -4.940 2.771 2.791 1.00 0.00 O ATOM 0 H TYR A 10 -4.253 -1.731 0.119 1.00 0.00 H new ATOM 0 HA TYR A 10 -4.913 -2.190 -2.739 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -5.989 0.077 -2.637 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -6.802 -1.091 -1.614 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -6.538 -1.028 0.845 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -4.654 1.898 -1.672 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -6.131 0.412 2.824 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -4.251 3.340 0.304 1.00 0.00 H new ATOM 0 HH TYR A 10 -4.830 2.211 3.588 1.00 0.00 H new ATOM 147 N ARG A 11 -3.303 -0.353 -3.530 1.00 0.00 N ATOM 148 CA ARG A 11 -2.129 0.376 -3.993 1.00 0.00 C ATOM 149 C ARG A 11 -2.442 1.858 -4.188 1.00 0.00 C ATOM 150 O ARG A 11 -3.518 2.218 -4.666 1.00 0.00 O ATOM 151 CB ARG A 11 -1.639 -0.221 -5.314 1.00 0.00 C ATOM 152 CG ARG A 11 -0.373 0.509 -5.764 1.00 0.00 C ATOM 153 CD ARG A 11 0.209 -0.187 -6.996 1.00 0.00 C ATOM 154 NE ARG A 11 1.387 0.532 -7.470 1.00 0.00 N ATOM 155 CZ ARG A 11 2.144 0.041 -8.446 1.00 0.00 C ATOM 156 NH1 ARG A 11 1.839 -1.102 -8.997 1.00 0.00 N ATOM 157 NH2 ARG A 11 3.193 0.703 -8.853 1.00 0.00 N ATOM 0 H ARG A 11 -3.996 -0.542 -4.254 1.00 0.00 H new ATOM 0 HA ARG A 11 -1.351 0.286 -3.235 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -1.434 -1.285 -5.191 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -2.414 -0.131 -6.076 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -0.603 1.549 -5.996 1.00 0.00 H new ATOM 0 HG3 ARG A 11 0.360 0.517 -4.958 1.00 0.00 H new ATOM 0 HD2 ARG A 11 0.476 -1.215 -6.750 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -0.541 -0.232 -7.786 1.00 0.00 H new ATOM 0 HE ARG A 11 1.634 1.426 -7.045 1.00 0.00 H new ATOM 0 HH11 ARG A 11 1.019 -1.619 -8.679 1.00 0.00 H new ATOM 0 HH12 ARG A 11 2.420 -1.478 -9.746 1.00 0.00 H new ATOM 0 HH21 ARG A 11 3.431 1.596 -8.422 1.00 0.00 H new ATOM 0 HH22 ARG A 11 3.774 0.327 -9.602 1.00 0.00 H new HETATM 171 N ABA A 12 -1.490 2.709 -3.814 1.00 0.00 N HETATM 172 CA ABA A 12 -1.661 4.151 -3.956 1.00 0.00 C HETATM 173 C ABA A 12 -0.425 4.779 -4.595 1.00 0.00 C HETATM 174 O ABA A 12 0.655 4.191 -4.590 1.00 0.00 O HETATM 175 CB ABA A 12 -1.910 4.790 -2.588 1.00 0.00 C HETATM 176 CG ABA A 12 -2.594 3.826 -1.720 1.00 0.00 C HETATM 0 HG2 ABA A 12 -3.546 3.544 -2.169 1.00 0.00 H new HETATM 0 HB3 ABA A 12 -2.515 5.690 -2.699 1.00 0.00 H new HETATM 0 HB2 ABA A 12 -0.965 5.095 -2.139 1.00 0.00 H new HETATM 0 HA ABA A 12 -2.521 4.330 -4.601 1.00 0.00 H new HETATM 0 H ABA A 12 -0.627 2.264 -4.127 1.00 0.00 H new ATOM 182 N ARG A 13 -0.596 5.978 -5.143 1.00 0.00 N ATOM 183 CA ARG A 13 0.509 6.680 -5.785 1.00 0.00 C ATOM 184 C ARG A 13 1.235 7.564 -4.775 1.00 0.00 C ATOM 185 O ARG A 13 0.608 7.961 -3.807 1.00 0.00 O ATOM 186 CB ARG A 13 -0.012 7.545 -6.939 1.00 0.00 C ATOM 187 CG ARG A 13 -1.171 6.836 -7.650 1.00 0.00 C ATOM 188 CD ARG A 13 -0.697 5.483 -8.186 1.00 0.00 C ATOM 189 NE ARG A 13 0.481 5.658 -9.028 1.00 0.00 N ATOM 190 CZ ARG A 13 0.372 5.991 -10.309 1.00 0.00 C ATOM 191 NH1 ARG A 13 -0.808 6.163 -10.841 1.00 0.00 N ATOM 192 NH2 ARG A 13 1.444 6.145 -11.037 1.00 0.00 N ATOM 193 OXT ARG A 13 2.408 7.828 -4.984 1.00 0.00 O ATOM 0 H ARG A 13 -1.483 6.481 -5.155 1.00 0.00 H new ATOM 0 HA ARG A 13 1.205 5.939 -6.177 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -0.345 8.510 -6.558 1.00 0.00 H new ATOM 0 HB3 ARG A 13 0.793 7.742 -7.647 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -2.002 6.693 -6.959 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -1.540 7.453 -8.469 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -0.463 4.817 -7.356 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -1.495 5.011 -8.759 1.00 0.00 H new ATOM 0 HE ARG A 13 1.408 5.522 -8.625 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -1.646 6.042 -10.273 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -0.891 6.419 -11.825 1.00 0.00 H new ATOM 0 HH21 ARG A 13 2.366 6.010 -10.622 1.00 0.00 H new ATOM 0 HH22 ARG A 13 1.360 6.401 -12.021 1.00 0.00 H new TER 207 ARG A 13