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 -56:sc= 1.12 USER MOD Single : A 10 TYR OH : rot -120:sc= 0.834 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.377 5.048 4.626 1.00 0.00 N1+ ATOM 2 CA GLY A 1 1.796 3.894 5.471 1.00 0.00 C ATOM 3 C GLY A 1 1.725 2.610 4.653 1.00 0.00 C ATOM 4 O GLY A 1 2.736 2.131 4.134 1.00 0.00 O ATOM 0 H1 GLY A 1 1.426 5.924 5.185 1.00 0.00 H new ATOM 0 H2 GLY A 1 2.011 5.126 3.805 1.00 0.00 H new ATOM 0 H3 GLY A 1 0.401 4.901 4.297 1.00 0.00 H new ATOM 0 HA2 GLY A 1 2.811 4.048 5.838 1.00 0.00 H new ATOM 0 HA3 GLY A 1 1.150 3.817 6.345 1.00 0.00 H new ATOM 10 N CYS A 2 0.522 2.057 4.538 1.00 0.00 N ATOM 11 CA CYS A 2 0.338 0.830 3.780 1.00 0.00 C ATOM 12 C CYS A 2 0.630 1.093 2.304 1.00 0.00 C ATOM 13 O CYS A 2 1.244 0.287 1.614 1.00 0.00 O ATOM 14 CB CYS A 2 -1.103 0.326 3.935 1.00 0.00 C ATOM 15 SG CYS A 2 -2.129 0.987 2.596 1.00 0.00 S ATOM 0 H CYS A 2 -0.329 2.435 4.955 1.00 0.00 H new ATOM 0 HA CYS A 2 1.023 0.072 4.159 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -1.121 -0.764 3.916 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -1.505 0.635 4.900 1.00 0.00 H new HETATM 20 N ABA A 3 0.185 2.253 1.838 1.00 0.00 N HETATM 21 CA ABA A 3 0.398 2.635 0.454 1.00 0.00 C HETATM 22 C ABA A 3 1.819 2.303 0.019 1.00 0.00 C HETATM 23 O ABA A 3 2.031 1.666 -1.012 1.00 0.00 O HETATM 24 CB ABA A 3 0.151 4.135 0.278 1.00 0.00 C HETATM 25 CG ABA A 3 -1.248 4.352 -0.113 1.00 0.00 C HETATM 0 HN2 ABA A 3 -0.722 2.412 2.277 1.00 0.00 H new HETATM 0 HG3 ABA A 3 -1.907 3.962 0.662 1.00 0.00 H new HETATM 0 HB3 ABA A 3 0.820 4.539 -0.482 1.00 0.00 H new HETATM 0 HB2 ABA A 3 0.367 4.663 1.207 1.00 0.00 H new HETATM 0 HA ABA A 3 -0.303 2.076 -0.166 1.00 0.00 H new ATOM 31 N SER A 4 2.789 2.742 0.813 1.00 0.00 N ATOM 32 CA SER A 4 4.188 2.486 0.500 1.00 0.00 C ATOM 33 C SER A 4 4.504 0.996 0.599 1.00 0.00 C ATOM 34 O SER A 4 5.266 0.459 -0.204 1.00 0.00 O ATOM 35 CB SER A 4 5.088 3.260 1.462 1.00 0.00 C ATOM 36 OG SER A 4 4.893 2.773 2.783 1.00 0.00 O ATOM 0 H SER A 4 2.634 3.272 1.671 1.00 0.00 H new ATOM 0 HA SER A 4 4.373 2.816 -0.522 1.00 0.00 H new ATOM 0 HB2 SER A 4 6.132 3.147 1.171 1.00 0.00 H new ATOM 0 HB3 SER A 4 4.858 4.324 1.417 1.00 0.00 H new ATOM 0 HG SER A 4 3.945 2.841 3.020 1.00 0.00 H new ATOM 42 N ASP A 5 3.911 0.335 1.590 1.00 0.00 N ATOM 43 CA ASP A 5 4.139 -1.094 1.786 1.00 0.00 C ATOM 44 C ASP A 5 3.257 -1.946 0.841 1.00 0.00 C ATOM 45 O ASP A 5 2.072 -1.663 0.673 1.00 0.00 O ATOM 46 CB ASP A 5 3.849 -1.473 3.239 1.00 0.00 C ATOM 47 CG ASP A 5 4.799 -0.726 4.171 1.00 0.00 C ATOM 48 OD1 ASP A 5 5.783 -0.198 3.682 1.00 0.00 O ATOM 49 OD2 ASP A 5 4.526 -0.694 5.360 1.00 0.00 O ATOM 0 H ASP A 5 3.275 0.761 2.264 1.00 0.00 H new ATOM 0 HA ASP A 5 5.183 -1.300 1.552 1.00 0.00 H new ATOM 0 HB2 ASP A 5 2.816 -1.230 3.488 1.00 0.00 H new ATOM 0 HB3 ASP A 5 3.965 -2.548 3.373 1.00 0.00 H new ATOM 54 N PRO A 6 3.815 -2.982 0.224 1.00 0.00 N ATOM 55 CA PRO A 6 3.070 -3.875 -0.711 1.00 0.00 C ATOM 56 C PRO A 6 2.059 -4.750 0.019 1.00 0.00 C ATOM 57 O PRO A 6 1.199 -5.374 -0.604 1.00 0.00 O ATOM 58 CB PRO A 6 4.166 -4.730 -1.368 1.00 0.00 C ATOM 59 CG PRO A 6 5.299 -4.731 -0.397 1.00 0.00 C ATOM 60 CD PRO A 6 5.221 -3.414 0.361 1.00 0.00 C ATOM 0 HA PRO A 6 2.485 -3.307 -1.435 1.00 0.00 H new ATOM 0 HB2 PRO A 6 3.812 -5.743 -1.561 1.00 0.00 H new ATOM 0 HB3 PRO A 6 4.470 -4.311 -2.327 1.00 0.00 H new ATOM 0 HG2 PRO A 6 5.223 -5.577 0.286 1.00 0.00 H new ATOM 0 HG3 PRO A 6 6.254 -4.824 -0.915 1.00 0.00 H new ATOM 0 HD2 PRO A 6 5.495 -3.544 1.408 1.00 0.00 H new ATOM 0 HD3 PRO A 6 5.904 -2.675 -0.058 1.00 0.00 H new ATOM 68 N ARG A 7 2.173 -4.795 1.342 1.00 0.00 N ATOM 69 CA ARG A 7 1.268 -5.601 2.148 1.00 0.00 C ATOM 70 C ARG A 7 -0.143 -5.015 2.122 1.00 0.00 C ATOM 71 O ARG A 7 -1.116 -5.710 2.414 1.00 0.00 O ATOM 72 CB ARG A 7 1.772 -5.661 3.594 1.00 0.00 C ATOM 73 CG ARG A 7 3.138 -6.358 3.637 1.00 0.00 C ATOM 74 CD ARG A 7 2.945 -7.875 3.742 1.00 0.00 C ATOM 75 NE ARG A 7 4.238 -8.547 3.814 1.00 0.00 N ATOM 76 CZ ARG A 7 4.319 -9.867 3.942 1.00 0.00 C ATOM 77 NH1 ARG A 7 3.231 -10.585 4.005 1.00 0.00 N ATOM 78 NH2 ARG A 7 5.486 -10.447 4.005 1.00 0.00 N ATOM 0 H ARG A 7 2.879 -4.286 1.875 1.00 0.00 H new ATOM 0 HA ARG A 7 1.237 -6.607 1.730 1.00 0.00 H new ATOM 0 HB2 ARG A 7 1.854 -4.654 4.003 1.00 0.00 H new ATOM 0 HB3 ARG A 7 1.058 -6.201 4.216 1.00 0.00 H new ATOM 0 HG2 ARG A 7 3.708 -6.116 2.740 1.00 0.00 H new ATOM 0 HG3 ARG A 7 3.714 -5.996 4.488 1.00 0.00 H new ATOM 0 HD2 ARG A 7 2.354 -8.113 4.627 1.00 0.00 H new ATOM 0 HD3 ARG A 7 2.387 -8.238 2.879 1.00 0.00 H new ATOM 0 HE ARG A 7 5.094 -7.994 3.765 1.00 0.00 H new ATOM 0 HH11 ARG A 7 2.318 -10.133 3.956 1.00 0.00 H new ATOM 0 HH12 ARG A 7 3.294 -11.598 4.103 1.00 0.00 H new ATOM 0 HH21 ARG A 7 6.337 -9.887 3.956 1.00 0.00 H new ATOM 0 HH22 ARG A 7 5.547 -11.460 4.103 1.00 0.00 H new ATOM 92 N CYS A 8 -0.246 -3.731 1.772 1.00 0.00 N ATOM 93 CA CYS A 8 -1.548 -3.065 1.720 1.00 0.00 C ATOM 94 C CYS A 8 -2.495 -3.821 0.788 1.00 0.00 C ATOM 95 O CYS A 8 -2.097 -4.250 -0.295 1.00 0.00 O ATOM 96 CB CYS A 8 -1.380 -1.624 1.230 1.00 0.00 C ATOM 97 SG CYS A 8 -2.854 -0.657 1.654 1.00 0.00 S ATOM 0 H CYS A 8 0.546 -3.138 1.523 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.974 -3.055 2.723 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.496 -1.176 1.685 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.224 -1.613 0.151 1.00 0.00 H new ATOM 102 N ARG A 9 -3.740 -3.997 1.220 1.00 0.00 N ATOM 103 CA ARG A 9 -4.726 -4.718 0.421 1.00 0.00 C ATOM 104 C ARG A 9 -5.027 -3.964 -0.876 1.00 0.00 C ATOM 105 O ARG A 9 -5.676 -4.494 -1.778 1.00 0.00 O ATOM 106 CB ARG A 9 -6.018 -4.905 1.228 1.00 0.00 C ATOM 107 CG ARG A 9 -6.679 -3.544 1.467 1.00 0.00 C ATOM 108 CD ARG A 9 -7.885 -3.713 2.393 1.00 0.00 C ATOM 109 NE ARG A 9 -8.896 -4.551 1.759 1.00 0.00 N ATOM 110 CZ ARG A 9 -9.951 -4.988 2.440 1.00 0.00 C ATOM 111 NH1 ARG A 9 -10.094 -4.669 3.698 1.00 0.00 N ATOM 112 NH2 ARG A 9 -10.844 -5.736 1.851 1.00 0.00 N ATOM 0 H ARG A 9 -4.089 -3.652 2.114 1.00 0.00 H new ATOM 0 HA ARG A 9 -4.316 -5.695 0.166 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -6.702 -5.563 0.691 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -5.797 -5.385 2.181 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -5.962 -2.853 1.910 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -6.995 -3.110 0.518 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -7.569 -4.162 3.335 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -8.309 -2.737 2.631 1.00 0.00 H new ATOM 0 HE ARG A 9 -8.792 -4.806 0.777 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -9.396 -4.084 4.158 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -10.903 -5.004 4.220 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -10.732 -5.985 0.868 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -11.653 -6.071 2.374 1.00 0.00 H new ATOM 126 N TYR A 10 -4.552 -2.723 -0.961 1.00 0.00 N ATOM 127 CA TYR A 10 -4.780 -1.905 -2.152 1.00 0.00 C ATOM 128 C TYR A 10 -3.499 -1.179 -2.553 1.00 0.00 C ATOM 129 O TYR A 10 -2.604 -0.983 -1.732 1.00 0.00 O ATOM 130 CB TYR A 10 -5.885 -0.877 -1.883 1.00 0.00 C ATOM 131 CG TYR A 10 -5.423 0.097 -0.824 1.00 0.00 C ATOM 132 CD1 TYR A 10 -4.588 1.165 -1.175 1.00 0.00 C ATOM 133 CD2 TYR A 10 -5.830 -0.067 0.506 1.00 0.00 C ATOM 134 CE1 TYR A 10 -4.159 2.068 -0.196 1.00 0.00 C ATOM 135 CE2 TYR A 10 -5.400 0.838 1.484 1.00 0.00 C ATOM 136 CZ TYR A 10 -4.565 1.905 1.134 1.00 0.00 C ATOM 137 OH TYR A 10 -4.142 2.796 2.099 1.00 0.00 O ATOM 0 H TYR A 10 -4.012 -2.264 -0.227 1.00 0.00 H new ATOM 0 HA TYR A 10 -5.087 -2.562 -2.966 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -6.130 -0.343 -2.801 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -6.794 -1.382 -1.556 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -4.275 1.292 -2.201 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -6.474 -0.890 0.777 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -3.514 2.891 -0.466 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -5.713 0.712 2.510 1.00 0.00 H new ATOM 0 HH TYR A 10 -3.634 2.317 2.787 1.00 0.00 H new ATOM 147 N ARG A 11 -3.419 -0.785 -3.825 1.00 0.00 N ATOM 148 CA ARG A 11 -2.240 -0.085 -4.326 1.00 0.00 C ATOM 149 C ARG A 11 -2.413 1.424 -4.194 1.00 0.00 C ATOM 150 O ARG A 11 -3.518 1.946 -4.342 1.00 0.00 O ATOM 151 CB ARG A 11 -2.003 -0.445 -5.795 1.00 0.00 C ATOM 152 CG ARG A 11 -1.750 -1.948 -5.920 1.00 0.00 C ATOM 153 CD ARG A 11 -1.623 -2.324 -7.396 1.00 0.00 C ATOM 154 NE ARG A 11 -0.434 -1.706 -7.975 1.00 0.00 N ATOM 155 CZ ARG A 11 -0.189 -1.777 -9.278 1.00 0.00 C ATOM 156 NH1 ARG A 11 -1.018 -2.407 -10.066 1.00 0.00 N ATOM 157 NH2 ARG A 11 0.880 -1.215 -9.773 1.00 0.00 N ATOM 0 H ARG A 11 -4.150 -0.938 -4.520 1.00 0.00 H new ATOM 0 HA ARG A 11 -1.380 -0.394 -3.732 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -2.868 -0.161 -6.394 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -1.150 0.111 -6.183 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -0.840 -2.220 -5.385 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -2.567 -2.504 -5.461 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -1.565 -3.408 -7.499 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -2.511 -2.000 -7.939 1.00 0.00 H new ATOM 0 HE ARG A 11 0.220 -1.211 -7.368 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -1.855 -2.845 -9.681 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -0.829 -2.461 -11.067 1.00 0.00 H new ATOM 0 HH21 ARG A 11 1.527 -0.721 -9.159 1.00 0.00 H new ATOM 0 HH22 ARG A 11 1.068 -1.270 -10.774 1.00 0.00 H new HETATM 171 N ABA A 12 -1.314 2.119 -3.915 1.00 0.00 N HETATM 172 CA ABA A 12 -1.356 3.569 -3.765 1.00 0.00 C HETATM 173 C ABA A 12 -0.690 4.257 -4.955 1.00 0.00 C HETATM 174 O ABA A 12 -0.476 5.469 -4.943 1.00 0.00 O HETATM 175 CB ABA A 12 -0.644 3.976 -2.476 1.00 0.00 C HETATM 176 CG ABA A 12 -1.627 4.276 -1.420 1.00 0.00 C HETATM 0 HG2 ABA A 12 -2.270 5.094 -1.744 1.00 0.00 H new HETATM 0 HB3 ABA A 12 -0.019 4.850 -2.659 1.00 0.00 H new HETATM 0 HB2 ABA A 12 0.017 3.173 -2.149 1.00 0.00 H new HETATM 0 HA ABA A 12 -2.400 3.880 -3.722 1.00 0.00 H new ATOM 182 N ARG A 13 -0.364 3.475 -5.978 1.00 0.00 N ATOM 183 CA ARG A 13 0.280 4.020 -7.169 1.00 0.00 C ATOM 184 C ARG A 13 -0.740 4.216 -8.286 1.00 0.00 C ATOM 185 O ARG A 13 -0.376 4.787 -9.301 1.00 0.00 O ATOM 186 CB ARG A 13 1.386 3.072 -7.646 1.00 0.00 C ATOM 187 CG ARG A 13 2.709 3.449 -6.976 1.00 0.00 C ATOM 188 CD ARG A 13 2.562 3.326 -5.460 1.00 0.00 C ATOM 189 NE ARG A 13 3.870 3.408 -4.819 1.00 0.00 N ATOM 190 CZ ARG A 13 3.984 3.429 -3.495 1.00 0.00 C ATOM 191 NH1 ARG A 13 2.917 3.375 -2.747 1.00 0.00 N ATOM 192 NH2 ARG A 13 5.165 3.503 -2.943 1.00 0.00 N ATOM 193 OXT ARG A 13 -1.871 3.793 -8.110 1.00 0.00 O ATOM 0 H ARG A 13 -0.533 2.470 -6.008 1.00 0.00 H new ATOM 0 HA ARG A 13 0.715 4.987 -6.914 1.00 0.00 H new ATOM 0 HB2 ARG A 13 1.125 2.042 -7.404 1.00 0.00 H new ATOM 0 HB3 ARG A 13 1.486 3.130 -8.730 1.00 0.00 H new ATOM 0 HG2 ARG A 13 3.507 2.796 -7.329 1.00 0.00 H new ATOM 0 HG3 ARG A 13 2.988 4.468 -7.244 1.00 0.00 H new ATOM 0 HD2 ARG A 13 1.915 4.118 -5.085 1.00 0.00 H new ATOM 0 HD3 ARG A 13 2.085 2.379 -5.209 1.00 0.00 H new ATOM 0 HE ARG A 13 4.710 3.450 -5.396 1.00 0.00 H new ATOM 0 HH11 ARG A 13 1.994 3.317 -3.178 1.00 0.00 H new ATOM 0 HH12 ARG A 13 3.005 3.391 -1.731 1.00 0.00 H new ATOM 0 HH21 ARG A 13 6.000 3.545 -3.528 1.00 0.00 H new ATOM 0 HH22 ARG A 13 5.253 3.519 -1.927 1.00 0.00 H new TER 207 ARG A 13