USER MOD reduce.3.24.130724 H: found=0, std=0, add=80, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 82 hydrogens (38 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 2 DPN H2 : A 2 DPN N : A 0 CH4 C :(H bumps) USER MOD NoAdj-H: A 2 DPN H : A 2 DPN N : A 0 CH4 C :(H bumps) USER MOD NoAdj-H: A 5 DTR HN2 : A 5 DTR N : A 4 TYR C :(H bumps) USER MOD NoAdj-H: A 5 DTR H : A 5 DTR N : A 4 TYR C :(H bumps) USER MOD NoAdj-H: A 0 CH4 H : A 0 CH4 C : A 2 DPN N :(H bumps) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 180:sc= -1.55! USER MOD ----------------------------------------------------------------- HETATM 1 N DPN A 2 3.823 -3.194 0.889 1.00 0.44 N HETATM 2 CA DPN A 2 3.502 -2.105 1.807 1.00 0.33 C HETATM 3 C DPN A 2 2.129 -1.552 1.461 1.00 0.44 C HETATM 4 O DPN A 2 1.880 -1.256 0.301 1.00 1.21 O HETATM 5 CB DPN A 2 3.681 -2.507 3.282 1.00 0.69 C HETATM 6 CG DPN A 2 4.910 -3.353 3.570 1.00 0.92 C HETATM 7 CD1 DPN A 2 6.200 -2.831 3.365 1.00 1.44 C HETATM 8 CD2 DPN A 2 4.758 -4.691 3.980 1.00 1.81 C HETATM 9 CE1 DPN A 2 7.329 -3.649 3.560 1.00 1.83 C HETATM 10 CE2 DPN A 2 5.882 -5.510 4.167 1.00 2.22 C HETATM 11 CZ DPN A 2 7.170 -4.989 3.956 1.00 1.95 C HETATM 0 HZ DPN A 2 8.045 -5.623 4.099 1.00 1.95 H new HETATM 0 HE2 DPN A 2 5.756 -6.548 4.475 1.00 2.22 H new HETATM 0 HE1 DPN A 2 8.328 -3.243 3.404 1.00 1.83 H new HETATM 0 HD2 DPN A 2 3.760 -5.094 4.153 1.00 1.81 H new HETATM 0 HD1 DPN A 2 6.325 -1.793 3.055 1.00 1.44 H new HETATM 0 HB3 DPN A 2 3.731 -1.601 3.887 1.00 0.69 H new HETATM 0 HB2 DPN A 2 2.796 -3.056 3.604 1.00 0.69 H new HETATM 0 HA DPN A 2 4.218 -1.293 1.678 1.00 0.33 H new ATOM 21 N CYS A 3 1.248 -1.322 2.432 1.00 0.37 N ATOM 22 CA CYS A 3 -0.106 -0.867 2.157 1.00 0.26 C ATOM 23 C CYS A 3 -0.275 0.595 2.569 1.00 0.32 C ATOM 24 O CYS A 3 -1.296 0.997 3.130 1.00 0.70 O ATOM 25 CB CYS A 3 -1.085 -1.824 2.826 1.00 0.42 C ATOM 26 SG CYS A 3 -1.370 -3.401 1.960 1.00 1.35 S ATOM 0 H CYS A 3 1.454 -1.446 3.423 1.00 0.37 H new ATOM 0 HA CYS A 3 -0.318 -0.886 1.088 1.00 0.26 H new ATOM 0 HB2 CYS A 3 -0.721 -2.043 3.830 1.00 0.42 H new ATOM 0 HB3 CYS A 3 -2.042 -1.315 2.938 1.00 0.42 H new ATOM 31 N TYR A 4 0.720 1.423 2.246 1.00 0.18 N ATOM 32 CA TYR A 4 0.785 2.785 2.728 1.00 0.27 C ATOM 33 C TYR A 4 0.035 3.663 1.739 1.00 0.29 C ATOM 34 O TYR A 4 0.588 4.167 0.767 1.00 0.67 O ATOM 35 CB TYR A 4 2.242 3.206 2.930 1.00 0.37 C ATOM 36 CG TYR A 4 2.362 4.431 3.809 1.00 0.44 C ATOM 37 CD1 TYR A 4 2.159 4.307 5.195 1.00 1.54 C ATOM 38 CD2 TYR A 4 2.647 5.688 3.247 1.00 1.90 C ATOM 39 CE1 TYR A 4 2.255 5.436 6.025 1.00 1.53 C ATOM 40 CE2 TYR A 4 2.753 6.821 4.073 1.00 1.97 C ATOM 41 CZ TYR A 4 2.561 6.698 5.470 1.00 0.63 C ATOM 42 OH TYR A 4 2.666 7.781 6.289 1.00 0.73 O ATOM 0 H TYR A 4 1.499 1.159 1.642 1.00 0.18 H new ATOM 0 HA TYR A 4 0.311 2.887 3.704 1.00 0.27 H new ATOM 0 HB2 TYR A 4 2.798 2.383 3.378 1.00 0.37 H new ATOM 0 HB3 TYR A 4 2.698 3.409 1.961 1.00 0.37 H new ATOM 0 HD1 TYR A 4 1.929 3.342 5.622 1.00 1.54 H new ATOM 0 HD2 TYR A 4 2.785 5.783 2.180 1.00 1.90 H new ATOM 0 HE1 TYR A 4 2.095 5.339 7.089 1.00 1.53 H new ATOM 0 HE2 TYR A 4 2.981 7.785 3.642 1.00 1.97 H new ATOM 0 HH TYR A 4 2.882 8.575 5.756 1.00 0.73 H new HETATM 52 N DTR A 5 -1.268 3.758 1.966 1.00 0.22 N HETATM 53 CA DTR A 5 -2.210 4.479 1.122 1.00 0.16 C HETATM 54 CB DTR A 5 -3.109 5.380 1.980 1.00 0.28 C HETATM 55 CG DTR A 5 -3.761 4.768 3.192 1.00 0.36 C HETATM 56 CD1 DTR A 5 -3.108 4.297 4.279 1.00 0.47 C HETATM 57 NE1 DTR A 5 -4.011 3.880 5.233 1.00 0.57 N HETATM 58 CE2 DTR A 5 -5.307 4.097 4.824 1.00 0.51 C HETATM 59 CZ2 DTR A 5 -6.551 3.890 5.444 1.00 0.57 C HETATM 60 CH2 DTR A 5 -7.723 4.221 4.746 1.00 0.51 C HETATM 61 CZ3 DTR A 5 -7.635 4.739 3.441 1.00 0.44 C HETATM 62 CE3 DTR A 5 -6.382 4.956 2.839 1.00 0.38 C HETATM 63 CD2 DTR A 5 -5.182 4.643 3.512 1.00 0.39 C HETATM 64 C DTR A 5 -3.013 3.499 0.278 1.00 0.11 C HETATM 65 O DTR A 5 -3.412 3.820 -0.835 1.00 0.20 O HETATM 0 HZ3 DTR A 5 -8.546 4.974 2.891 1.00 0.44 H new HETATM 0 HZ2 DTR A 5 -6.605 3.479 6.452 1.00 0.57 H new HETATM 0 HH2 DTR A 5 -8.697 4.077 5.213 1.00 0.51 H new HETATM 0 HE3 DTR A 5 -6.337 5.374 1.833 1.00 0.38 H new HETATM 0 HE1 DTR A 5 -3.752 3.464 6.128 1.00 0.57 H new HETATM 0 HD1 DTR A 5 -2.024 4.254 4.385 1.00 0.47 H new HETATM 0 HB3 DTR A 5 -2.513 6.229 2.313 1.00 0.28 H new HETATM 0 HB2 DTR A 5 -3.897 5.776 1.339 1.00 0.28 H new HETATM 0 HA DTR A 5 -1.663 5.127 0.437 1.00 0.16 H new ATOM 76 N LYS A 6 -3.200 2.274 0.783 1.00 0.19 N ATOM 77 CA LYS A 6 -3.788 1.151 0.067 1.00 0.29 C ATOM 78 C LYS A 6 -3.004 0.786 -1.193 1.00 0.27 C ATOM 79 O LYS A 6 -3.524 0.083 -2.050 1.00 0.35 O ATOM 80 CB LYS A 6 -5.271 1.389 -0.260 1.00 0.37 C ATOM 81 CG LYS A 6 -6.086 1.904 0.928 1.00 0.36 C ATOM 82 CD LYS A 6 -5.719 1.196 2.237 1.00 0.59 C ATOM 83 CE LYS A 6 -6.797 1.482 3.284 1.00 0.67 C ATOM 84 NZ LYS A 6 -7.806 0.405 3.359 1.00 0.88 N ATOM 0 H LYS A 6 -2.934 2.035 1.738 1.00 0.19 H new ATOM 0 HA LYS A 6 -3.729 0.298 0.744 1.00 0.29 H new ATOM 0 HB2 LYS A 6 -5.343 2.106 -1.078 1.00 0.37 H new ATOM 0 HB3 LYS A 6 -5.710 0.456 -0.614 1.00 0.37 H new ATOM 0 HG2 LYS A 6 -5.923 2.976 1.040 1.00 0.36 H new ATOM 0 HG3 LYS A 6 -7.148 1.762 0.726 1.00 0.36 H new ATOM 0 HD2 LYS A 6 -5.632 0.122 2.071 1.00 0.59 H new ATOM 0 HD3 LYS A 6 -4.749 1.543 2.592 1.00 0.59 H new ATOM 0 HE2 LYS A 6 -6.328 1.606 4.260 1.00 0.67 H new ATOM 0 HE3 LYS A 6 -7.291 2.424 3.045 1.00 0.67 H new ATOM 0 HZ1 LYS A 6 -8.515 0.643 4.081 1.00 0.88 H new ATOM 0 HZ2 LYS A 6 -8.273 0.302 2.436 1.00 0.88 H new ATOM 0 HZ3 LYS A 6 -7.341 -0.490 3.613 1.00 0.88 H new ATOM 98 N THR A 7 -1.749 1.228 -1.292 1.00 0.17 N ATOM 99 CA THR A 7 -0.893 0.918 -2.426 1.00 0.13 C ATOM 100 C THR A 7 -0.702 -0.596 -2.552 1.00 0.14 C ATOM 101 O THR A 7 -0.843 -1.135 -3.643 1.00 0.32 O ATOM 102 CB THR A 7 0.381 1.762 -2.305 1.00 0.13 C ATOM 103 OG1 THR A 7 1.152 1.743 -3.483 1.00 0.20 O ATOM 104 CG2 THR A 7 1.216 1.263 -1.152 1.00 0.16 C ATOM 0 H THR A 7 -1.302 1.811 -0.585 1.00 0.17 H new ATOM 0 HA THR A 7 -1.344 1.194 -3.379 1.00 0.13 H new ATOM 0 HB THR A 7 0.070 2.792 -2.131 1.00 0.13 H new ATOM 0 HG1 THR A 7 1.952 2.295 -3.359 1.00 0.20 H new ATOM 0 HG21 THR A 7 2.120 1.866 -1.070 1.00 0.16 H new ATOM 0 HG22 THR A 7 0.643 1.340 -0.228 1.00 0.16 H new ATOM 0 HG23 THR A 7 1.488 0.222 -1.324 1.00 0.16 H new ATOM 112 N CYS A 8 -0.445 -1.260 -1.419 1.00 0.21 N ATOM 113 CA CYS A 8 -0.213 -2.690 -1.269 1.00 0.19 C ATOM 114 C CYS A 8 0.666 -3.199 -2.400 1.00 0.17 C ATOM 115 O CYS A 8 0.215 -3.912 -3.295 1.00 0.21 O ATOM 116 CB CYS A 8 -1.540 -3.414 -1.153 1.00 0.23 C ATOM 117 SG CYS A 8 -2.525 -2.966 0.316 1.00 0.37 S ATOM 0 H CYS A 8 -0.391 -0.773 -0.524 1.00 0.21 H new ATOM 0 HA CYS A 8 0.333 -2.893 -0.348 1.00 0.19 H new ATOM 0 HB2 CYS A 8 -2.130 -3.209 -2.046 1.00 0.23 H new ATOM 0 HB3 CYS A 8 -1.353 -4.488 -1.135 1.00 0.23 H new ATOM 122 N THR A 9 1.912 -2.739 -2.347 1.00 0.19 N ATOM 123 CA THR A 9 2.838 -2.807 -3.459 1.00 0.21 C ATOM 124 C THR A 9 3.205 -4.227 -3.888 1.00 0.60 C ATOM 125 O THR A 9 3.520 -4.380 -5.087 1.00 1.68 O ATOM 126 CB THR A 9 4.080 -1.987 -3.123 1.00 0.69 C ATOM 127 OG1 THR A 9 4.723 -2.415 -1.941 1.00 1.55 O ATOM 128 CG2 THR A 9 3.768 -0.516 -2.899 1.00 0.33 C ATOM 129 OXT THR A 9 3.210 -5.136 -3.030 1.00 1.28 O ATOM 0 H THR A 9 2.308 -2.303 -1.514 1.00 0.19 H new ATOM 0 HA THR A 9 2.329 -2.384 -4.326 1.00 0.21 H new ATOM 0 HB THR A 9 4.721 -2.131 -3.992 1.00 0.69 H new ATOM 0 HG1 THR A 9 5.511 -1.856 -1.777 1.00 1.55 H new ATOM 0 HG21 THR A 9 4.688 0.019 -2.663 1.00 0.33 H new ATOM 0 HG22 THR A 9 3.325 -0.096 -3.802 1.00 0.33 H new ATOM 0 HG23 THR A 9 3.067 -0.415 -2.070 1.00 0.33 H new TER 137 THR A 9 HETATM 138 CA CH4 A 0 3.988 -5.460 0.029 1.00 1.19 C HETATM 139 CB1 CH4 A 0 5.442 -5.873 0.346 1.00 1.42 C HETATM 140 NG1 CH4 A 0 6.374 -4.766 0.633 1.00 1.33 N HETATM 141 CD1 CH4 A 0 6.889 -4.123 -0.588 1.00 1.33 C HETATM 142 CE1 CH4 A 0 7.955 -4.985 -1.258 1.00 2.12 C HETATM 143 NZ1 CH4 A 0 8.854 -5.561 -0.245 1.00 3.04 N HETATM 144 CB2 CH4 A 0 3.291 -6.835 0.014 1.00 1.66 C HETATM 145 NG2 CH4 A 0 1.822 -6.814 0.175 1.00 1.87 N HETATM 146 CD2 CH4 A 0 1.135 -5.929 -0.772 1.00 2.45 C HETATM 147 CE2 CH4 A 0 0.535 -6.730 -1.921 1.00 3.39 C HETATM 148 NZ2 CH4 A 0 1.604 -7.438 -2.638 1.00 4.14 N HETATM 149 C CH4 A 0 3.401 -4.453 1.025 1.00 0.88 C HETATM 150 O CH4 A 0 2.627 -4.786 1.921 1.00 1.13 O HETATM 0 HZ22 CH4 A 0 1.378 -8.025 -3.441 1.00 4.14 H new HETATM 0 HZ21 CH4 A 0 2.573 -7.342 -2.333 1.00 4.14 H new HETATM 0 HZ12 CH4 A 0 9.624 -6.165 -0.531 1.00 3.04 H new HETATM 0 HZ11 CH4 A 0 8.707 -5.356 0.743 1.00 3.04 H new HETATM 0 HE23 CH4 A 0 -0.195 -7.444 -1.538 1.00 3.39 H new HETATM 0 HE22 CH4 A 0 0.004 -6.066 -2.603 1.00 3.39 H new HETATM 0 HE13 CH4 A 0 7.481 -5.783 -1.830 1.00 2.12 H new HETATM 0 HE12 CH4 A 0 8.528 -4.384 -1.964 1.00 2.12 H new HETATM 0 HD23 CH4 A 0 0.348 -5.378 -0.257 1.00 2.45 H new HETATM 0 HD22 CH4 A 0 1.837 -5.192 -1.163 1.00 2.45 H new HETATM 0 HD13 CH4 A 0 6.068 -3.948 -1.284 1.00 1.33 H new HETATM 0 HD12 CH4 A 0 7.309 -3.148 -0.339 1.00 1.33 H new HETATM 0 HB23 CH4 A 0 3.527 -7.331 -0.928 1.00 1.66 H new HETATM 0 HB22 CH4 A 0 3.716 -7.445 0.811 1.00 1.66 H new HETATM 0 HB13 CH4 A 0 5.430 -6.545 1.204 1.00 1.42 H new HETATM 0 HB12 CH4 A 0 5.831 -6.441 -0.499 1.00 1.42 H new HETATM 0 HG2 CH4 A 0 1.331 -7.364 0.880 1.00 1.87 H new HETATM 0 HG1 CH4 A 0 6.634 -4.477 1.576 1.00 1.33 H new HETATM 0 HA CH4 A 0 3.871 -4.906 -0.902 1.00 1.19 H new