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 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 -61:sc= 0.843 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 2.116 5.450 5.506 1.00 0.00 N1+ ATOM 2 CA GLY A 1 1.469 5.200 4.187 1.00 0.00 C ATOM 3 C GLY A 1 1.426 3.701 3.916 1.00 0.00 C ATOM 4 O GLY A 1 2.436 3.094 3.570 1.00 0.00 O ATOM 0 H1 GLY A 1 2.145 6.473 5.690 1.00 0.00 H new ATOM 0 H2 GLY A 1 1.570 4.979 6.255 1.00 0.00 H new ATOM 0 H3 GLY A 1 3.085 5.073 5.494 1.00 0.00 H new ATOM 0 HA2 GLY A 1 0.459 5.610 4.182 1.00 0.00 H new ATOM 0 HA3 GLY A 1 2.023 5.707 3.397 1.00 0.00 H new ATOM 10 N CYS A 2 0.251 3.110 4.074 1.00 0.00 N ATOM 11 CA CYS A 2 0.092 1.679 3.839 1.00 0.00 C ATOM 12 C CYS A 2 0.436 1.327 2.391 1.00 0.00 C ATOM 13 O CYS A 2 1.162 0.371 2.134 1.00 0.00 O ATOM 14 CB CYS A 2 -1.342 1.262 4.138 1.00 0.00 C ATOM 15 SG CYS A 2 -1.528 -0.510 3.837 1.00 0.00 S ATOM 0 H CYS A 2 -0.601 3.592 4.361 1.00 0.00 H new ATOM 0 HA CYS A 2 0.774 1.144 4.500 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -1.591 1.494 5.173 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -2.034 1.823 3.510 1.00 0.00 H new HETATM 20 N ABA A 3 -0.105 2.095 1.455 1.00 0.00 N HETATM 21 CA ABA A 3 0.138 1.845 0.038 1.00 0.00 C HETATM 22 C ABA A 3 1.632 1.720 -0.251 1.00 0.00 C HETATM 23 O ABA A 3 2.034 1.089 -1.229 1.00 0.00 O HETATM 24 CB ABA A 3 -0.425 2.993 -0.795 1.00 0.00 C HETATM 25 CG ABA A 3 -1.892 3.005 -0.724 1.00 0.00 C HETATM 0 HN2 ABA A 3 -1.060 2.201 1.798 1.00 0.00 H new HETATM 0 HG3 ABA A 3 -2.205 3.132 0.312 1.00 0.00 H new HETATM 0 HG2 ABA A 3 -2.283 2.063 -1.108 1.00 0.00 H new HETATM 0 HB3 ABA A 3 -0.105 2.889 -1.832 1.00 0.00 H new HETATM 0 HB2 ABA A 3 -0.029 3.942 -0.433 1.00 0.00 H new HETATM 0 HA ABA A 3 -0.355 0.909 -0.224 1.00 0.00 H new ATOM 31 N SER A 4 2.449 2.331 0.597 1.00 0.00 N ATOM 32 CA SER A 4 3.895 2.282 0.416 1.00 0.00 C ATOM 33 C SER A 4 4.417 0.870 0.662 1.00 0.00 C ATOM 34 O SER A 4 5.516 0.524 0.228 1.00 0.00 O ATOM 35 CB SER A 4 4.575 3.253 1.382 1.00 0.00 C ATOM 36 OG SER A 4 4.586 2.691 2.686 1.00 0.00 O ATOM 0 H SER A 4 2.139 2.862 1.411 1.00 0.00 H new ATOM 0 HA SER A 4 4.124 2.570 -0.610 1.00 0.00 H new ATOM 0 HB2 SER A 4 5.594 3.456 1.053 1.00 0.00 H new ATOM 0 HB3 SER A 4 4.046 4.206 1.389 1.00 0.00 H new ATOM 0 HG SER A 4 3.665 2.537 2.984 1.00 0.00 H new ATOM 42 N ASP A 5 3.627 0.058 1.370 1.00 0.00 N ATOM 43 CA ASP A 5 4.041 -1.307 1.673 1.00 0.00 C ATOM 44 C ASP A 5 3.323 -2.316 0.760 1.00 0.00 C ATOM 45 O ASP A 5 2.163 -2.115 0.405 1.00 0.00 O ATOM 46 CB ASP A 5 3.722 -1.625 3.133 1.00 0.00 C ATOM 47 CG ASP A 5 2.263 -2.033 3.285 1.00 0.00 C ATOM 48 OD1 ASP A 5 1.934 -3.135 2.877 1.00 0.00 O ATOM 49 OD2 ASP A 5 1.495 -1.241 3.805 1.00 0.00 O ATOM 0 H ASP A 5 2.712 0.320 1.737 1.00 0.00 H new ATOM 0 HA ASP A 5 5.114 -1.388 1.500 1.00 0.00 H new ATOM 0 HB2 ASP A 5 4.369 -2.428 3.486 1.00 0.00 H new ATOM 0 HB3 ASP A 5 3.928 -0.754 3.754 1.00 0.00 H new ATOM 54 N PRO A 6 3.984 -3.396 0.385 1.00 0.00 N ATOM 55 CA PRO A 6 3.380 -4.447 -0.495 1.00 0.00 C ATOM 56 C PRO A 6 2.277 -5.233 0.211 1.00 0.00 C ATOM 57 O PRO A 6 1.413 -5.827 -0.436 1.00 0.00 O ATOM 58 CB PRO A 6 4.564 -5.355 -0.843 1.00 0.00 C ATOM 59 CG PRO A 6 5.556 -5.160 0.251 1.00 0.00 C ATOM 60 CD PRO A 6 5.368 -3.738 0.760 1.00 0.00 C ATOM 0 HA PRO A 6 2.897 -4.015 -1.371 1.00 0.00 H new ATOM 0 HB2 PRO A 6 4.252 -6.397 -0.908 1.00 0.00 H new ATOM 0 HB3 PRO A 6 4.990 -5.089 -1.810 1.00 0.00 H new ATOM 0 HG2 PRO A 6 5.397 -5.882 1.052 1.00 0.00 H new ATOM 0 HG3 PRO A 6 6.572 -5.309 -0.116 1.00 0.00 H new ATOM 0 HD2 PRO A 6 5.514 -3.679 1.839 1.00 0.00 H new ATOM 0 HD3 PRO A 6 6.084 -3.054 0.304 1.00 0.00 H new ATOM 68 N ARG A 7 2.317 -5.235 1.540 1.00 0.00 N ATOM 69 CA ARG A 7 1.322 -5.956 2.327 1.00 0.00 C ATOM 70 C ARG A 7 -0.029 -5.245 2.281 1.00 0.00 C ATOM 71 O ARG A 7 -1.055 -5.825 2.641 1.00 0.00 O ATOM 72 CB ARG A 7 1.795 -6.065 3.780 1.00 0.00 C ATOM 73 CG ARG A 7 3.122 -6.835 3.844 1.00 0.00 C ATOM 74 CD ARG A 7 2.858 -8.347 3.877 1.00 0.00 C ATOM 75 NE ARG A 7 4.113 -9.077 4.019 1.00 0.00 N ATOM 76 CZ ARG A 7 4.131 -10.405 4.062 1.00 0.00 C ATOM 77 NH1 ARG A 7 3.014 -11.076 3.975 1.00 0.00 N ATOM 78 NH2 ARG A 7 5.263 -11.039 4.192 1.00 0.00 N ATOM 0 H ARG A 7 3.023 -4.748 2.092 1.00 0.00 H new ATOM 0 HA ARG A 7 1.203 -6.953 1.902 1.00 0.00 H new ATOM 0 HB2 ARG A 7 1.922 -5.070 4.205 1.00 0.00 H new ATOM 0 HB3 ARG A 7 1.040 -6.574 4.380 1.00 0.00 H new ATOM 0 HG2 ARG A 7 3.738 -6.585 2.980 1.00 0.00 H new ATOM 0 HG3 ARG A 7 3.681 -6.537 4.731 1.00 0.00 H new ATOM 0 HD2 ARG A 7 2.193 -8.589 4.706 1.00 0.00 H new ATOM 0 HD3 ARG A 7 2.352 -8.655 2.962 1.00 0.00 H new ATOM 0 HE ARG A 7 4.990 -8.560 4.086 1.00 0.00 H new ATOM 0 HH11 ARG A 7 2.128 -10.581 3.874 1.00 0.00 H new ATOM 0 HH12 ARG A 7 3.028 -12.095 4.008 1.00 0.00 H new ATOM 0 HH21 ARG A 7 6.136 -10.516 4.261 1.00 0.00 H new ATOM 0 HH22 ARG A 7 5.276 -12.058 4.225 1.00 0.00 H new ATOM 92 N CYS A 8 -0.023 -3.988 1.848 1.00 0.00 N ATOM 93 CA CYS A 8 -1.255 -3.211 1.767 1.00 0.00 C ATOM 94 C CYS A 8 -2.282 -3.921 0.885 1.00 0.00 C ATOM 95 O CYS A 8 -1.931 -4.551 -0.111 1.00 0.00 O ATOM 96 CB CYS A 8 -0.958 -1.833 1.182 1.00 0.00 C ATOM 97 SG CYS A 8 -2.096 -0.622 1.902 1.00 0.00 S ATOM 0 H CYS A 8 0.815 -3.489 1.550 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.663 -3.106 2.772 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.073 -1.550 1.392 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.068 -1.854 0.098 1.00 0.00 H new ATOM 102 N ARG A 9 -3.549 -3.806 1.261 1.00 0.00 N ATOM 103 CA ARG A 9 -4.620 -4.435 0.500 1.00 0.00 C ATOM 104 C ARG A 9 -4.671 -3.878 -0.922 1.00 0.00 C ATOM 105 O ARG A 9 -4.924 -4.614 -1.875 1.00 0.00 O ATOM 106 CB ARG A 9 -5.963 -4.205 1.196 1.00 0.00 C ATOM 107 CG ARG A 9 -6.018 -5.018 2.491 1.00 0.00 C ATOM 108 CD ARG A 9 -7.340 -4.739 3.208 1.00 0.00 C ATOM 109 NE ARG A 9 -8.463 -5.128 2.363 1.00 0.00 N ATOM 110 CZ ARG A 9 -8.864 -6.392 2.285 1.00 0.00 C ATOM 111 NH1 ARG A 9 -8.252 -7.314 2.977 1.00 0.00 N ATOM 112 NH2 ARG A 9 -9.871 -6.712 1.519 1.00 0.00 N ATOM 0 H ARG A 9 -3.859 -3.287 2.083 1.00 0.00 H new ATOM 0 HA ARG A 9 -4.421 -5.505 0.447 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -6.093 -3.145 1.415 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -6.780 -4.497 0.537 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -5.928 -6.082 2.270 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -5.179 -4.754 3.135 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -7.375 -5.289 4.148 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -7.411 -3.680 3.456 1.00 0.00 H new ATOM 0 HE ARG A 9 -8.951 -4.415 1.821 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -7.466 -7.064 3.577 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -8.560 -8.285 2.917 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -10.351 -5.991 0.980 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -10.178 -7.683 1.460 1.00 0.00 H new ATOM 126 N TYR A 10 -4.431 -2.574 -1.054 1.00 0.00 N ATOM 127 CA TYR A 10 -4.455 -1.937 -2.369 1.00 0.00 C ATOM 128 C TYR A 10 -3.340 -0.897 -2.480 1.00 0.00 C ATOM 129 O TYR A 10 -2.855 -0.383 -1.473 1.00 0.00 O ATOM 130 CB TYR A 10 -5.810 -1.263 -2.584 1.00 0.00 C ATOM 131 CG TYR A 10 -5.936 -0.083 -1.650 1.00 0.00 C ATOM 132 CD1 TYR A 10 -6.212 -0.295 -0.293 1.00 0.00 C ATOM 133 CD2 TYR A 10 -5.784 1.221 -2.137 1.00 0.00 C ATOM 134 CE1 TYR A 10 -6.336 0.796 0.575 1.00 0.00 C ATOM 135 CE2 TYR A 10 -5.908 2.311 -1.269 1.00 0.00 C ATOM 136 CZ TYR A 10 -6.184 2.099 0.086 1.00 0.00 C ATOM 137 OH TYR A 10 -6.306 3.175 0.943 1.00 0.00 O ATOM 0 H TYR A 10 -4.221 -1.946 -0.278 1.00 0.00 H new ATOM 0 HA TYR A 10 -4.299 -2.699 -3.132 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -5.905 -0.934 -3.619 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -6.616 -1.974 -2.401 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -6.329 -1.300 0.083 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -5.571 1.385 -3.183 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -6.549 0.633 1.621 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -5.791 3.317 -1.645 1.00 0.00 H new ATOM 0 HH TYR A 10 -6.171 4.008 0.444 1.00 0.00 H new ATOM 147 N ARG A 11 -2.938 -0.596 -3.715 1.00 0.00 N ATOM 148 CA ARG A 11 -1.876 0.378 -3.953 1.00 0.00 C ATOM 149 C ARG A 11 -2.443 1.794 -4.046 1.00 0.00 C ATOM 150 O ARG A 11 -3.622 1.979 -4.346 1.00 0.00 O ATOM 151 CB ARG A 11 -1.136 0.039 -5.249 1.00 0.00 C ATOM 152 CG ARG A 11 -0.478 -1.335 -5.118 1.00 0.00 C ATOM 153 CD ARG A 11 0.184 -1.713 -6.443 1.00 0.00 C ATOM 154 NE ARG A 11 1.299 -0.817 -6.725 1.00 0.00 N ATOM 155 CZ ARG A 11 1.972 -0.894 -7.868 1.00 0.00 C ATOM 156 NH1 ARG A 11 1.638 -1.783 -8.763 1.00 0.00 N ATOM 157 NH2 ARG A 11 2.965 -0.080 -8.097 1.00 0.00 N ATOM 0 H ARG A 11 -3.330 -1.011 -4.561 1.00 0.00 H new ATOM 0 HA ARG A 11 -1.183 0.335 -3.113 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -1.831 0.042 -6.088 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -0.381 0.797 -5.458 1.00 0.00 H new ATOM 0 HG2 ARG A 11 0.264 -1.320 -4.320 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -1.223 -2.082 -4.846 1.00 0.00 H new ATOM 0 HD2 ARG A 11 0.538 -2.743 -6.400 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -0.547 -1.661 -7.250 1.00 0.00 H new ATOM 0 HE ARG A 11 1.567 -0.118 -6.032 1.00 0.00 H new ATOM 0 HH11 ARG A 11 0.860 -2.419 -8.585 1.00 0.00 H new ATOM 0 HH12 ARG A 11 2.155 -1.842 -9.641 1.00 0.00 H new ATOM 0 HH21 ARG A 11 3.225 0.616 -7.398 1.00 0.00 H new ATOM 0 HH22 ARG A 11 3.481 -0.140 -8.975 1.00 0.00 H new HETATM 171 N ABA A 12 -1.590 2.785 -3.786 1.00 0.00 N HETATM 172 CA ABA A 12 -2.010 4.182 -3.849 1.00 0.00 C HETATM 173 C ABA A 12 -1.085 4.986 -4.754 1.00 0.00 C HETATM 174 O ABA A 12 -0.367 4.424 -5.581 1.00 0.00 O HETATM 175 CB ABA A 12 -2.005 4.788 -2.447 1.00 0.00 C HETATM 176 CG ABA A 12 -2.632 3.850 -1.497 1.00 0.00 C HETATM 0 HG2 ABA A 12 -3.660 3.656 -1.802 1.00 0.00 H new HETATM 0 HB3 ABA A 12 -2.545 5.735 -2.448 1.00 0.00 H new HETATM 0 HB2 ABA A 12 -0.982 5.004 -2.138 1.00 0.00 H new HETATM 0 HA ABA A 12 -3.018 4.218 -4.261 1.00 0.00 H new ATOM 182 N ARG A 13 -1.112 6.306 -4.595 1.00 0.00 N ATOM 183 CA ARG A 13 -0.275 7.183 -5.407 1.00 0.00 C ATOM 184 C ARG A 13 0.378 8.251 -4.536 1.00 0.00 C ATOM 185 O ARG A 13 1.059 9.103 -5.084 1.00 0.00 O ATOM 186 CB ARG A 13 -1.115 7.856 -6.502 1.00 0.00 C ATOM 187 CG ARG A 13 -2.581 7.434 -6.371 1.00 0.00 C ATOM 188 CD ARG A 13 -3.158 7.979 -5.063 1.00 0.00 C ATOM 189 NE ARG A 13 -4.140 9.017 -5.340 1.00 0.00 N ATOM 190 CZ ARG A 13 -4.690 9.719 -4.356 1.00 0.00 C ATOM 191 NH1 ARG A 13 -4.350 9.483 -3.118 1.00 0.00 N ATOM 192 NH2 ARG A 13 -5.568 10.645 -4.625 1.00 0.00 N ATOM 193 OXT ARG A 13 0.189 8.202 -3.332 1.00 0.00 O ATOM 0 H ARG A 13 -1.700 6.789 -3.916 1.00 0.00 H new ATOM 0 HA ARG A 13 0.503 6.579 -5.873 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -1.031 8.940 -6.421 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -0.735 7.579 -7.485 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -3.155 7.810 -7.218 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -2.660 6.347 -6.390 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -3.622 7.171 -4.497 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -2.357 8.382 -4.444 1.00 0.00 H new ATOM 0 HE ARG A 13 -4.410 9.208 -6.305 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -3.662 8.760 -2.907 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -4.772 10.022 -2.362 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -5.833 10.831 -5.592 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -5.990 11.183 -3.868 1.00 0.00 H new TER 207 ARG A 13