USER MOD reduce.3.24.130724 H: found=0, std=0, add=81, rem=0, adj=4 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 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+ 166:sc= -0.008 (180deg=-0.152) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N DPN A 2 3.763 -3.215 0.755 1.00 0.48 N HETATM 2 CA DPN A 2 3.394 -2.141 1.668 1.00 0.40 C HETATM 3 C DPN A 2 2.016 -1.603 1.344 1.00 0.53 C HETATM 4 O DPN A 2 1.776 -1.194 0.216 1.00 1.25 O HETATM 5 CB DPN A 2 3.600 -2.551 3.131 1.00 0.71 C HETATM 6 CG DPN A 2 4.910 -3.265 3.375 1.00 0.88 C HETATM 7 CD1 DPN A 2 4.909 -4.597 3.825 1.00 2.43 C HETATM 8 CD2 DPN A 2 6.125 -2.624 3.080 1.00 2.48 C HETATM 9 CE1 DPN A 2 6.124 -5.278 4.017 1.00 2.55 C HETATM 10 CE2 DPN A 2 7.342 -3.303 3.275 1.00 2.91 C HETATM 11 CZ DPN A 2 7.342 -4.627 3.750 1.00 1.93 C HETATM 0 HZ DPN A 2 8.286 -5.148 3.911 1.00 1.93 H new HETATM 0 HE2 DPN A 2 8.286 -2.802 3.058 1.00 2.91 H new HETATM 0 HE1 DPN A 2 6.122 -6.309 4.372 1.00 2.55 H new HETATM 0 HD2 DPN A 2 6.125 -1.602 2.701 1.00 2.48 H new HETATM 0 HD1 DPN A 2 3.964 -5.103 4.025 1.00 2.43 H new HETATM 0 HB3 DPN A 2 3.557 -1.662 3.760 1.00 0.71 H new HETATM 0 HB2 DPN A 2 2.779 -3.199 3.438 1.00 0.71 H new HETATM 0 HA DPN A 2 4.071 -1.300 1.521 1.00 0.40 H new ATOM 21 N CYS A 3 1.119 -1.487 2.318 1.00 0.41 N ATOM 22 CA CYS A 3 -0.187 -0.898 2.094 1.00 0.31 C ATOM 23 C CYS A 3 -0.196 0.573 2.492 1.00 0.33 C ATOM 24 O CYS A 3 -1.155 1.066 3.090 1.00 0.72 O ATOM 25 CB CYS A 3 -1.223 -1.743 2.818 1.00 0.50 C ATOM 26 SG CYS A 3 -1.661 -3.305 1.993 1.00 1.26 S ATOM 0 H CYS A 3 1.279 -1.797 3.276 1.00 0.41 H new ATOM 0 HA CYS A 3 -0.441 -0.902 1.034 1.00 0.31 H new ATOM 0 HB2 CYS A 3 -0.850 -1.970 3.817 1.00 0.50 H new ATOM 0 HB3 CYS A 3 -2.129 -1.150 2.943 1.00 0.50 H new ATOM 31 N TYR A 4 0.847 1.311 2.103 1.00 0.31 N ATOM 32 CA TYR A 4 0.936 2.709 2.455 1.00 0.49 C ATOM 33 C TYR A 4 0.029 3.457 1.492 1.00 0.54 C ATOM 34 O TYR A 4 0.355 3.679 0.331 1.00 1.23 O ATOM 35 CB TYR A 4 2.384 3.218 2.439 1.00 0.74 C ATOM 36 CG TYR A 4 2.629 4.309 3.468 1.00 0.69 C ATOM 37 CD1 TYR A 4 1.759 5.414 3.566 1.00 1.80 C ATOM 38 CD2 TYR A 4 3.702 4.190 4.371 1.00 1.90 C ATOM 39 CE1 TYR A 4 1.942 6.379 4.571 1.00 1.66 C ATOM 40 CE2 TYR A 4 3.898 5.158 5.371 1.00 2.04 C ATOM 41 CZ TYR A 4 3.016 6.254 5.482 1.00 0.75 C ATOM 42 OH TYR A 4 3.208 7.176 6.467 1.00 0.90 O ATOM 0 H TYR A 4 1.628 0.958 1.550 1.00 0.31 H new ATOM 0 HA TYR A 4 0.607 2.875 3.481 1.00 0.49 H new ATOM 0 HB2 TYR A 4 3.061 2.385 2.629 1.00 0.74 H new ATOM 0 HB3 TYR A 4 2.620 3.600 1.446 1.00 0.74 H new ATOM 0 HD1 TYR A 4 0.946 5.520 2.863 1.00 1.80 H new ATOM 0 HD2 TYR A 4 4.378 3.351 4.295 1.00 1.90 H new ATOM 0 HE1 TYR A 4 1.263 7.215 4.647 1.00 1.66 H new ATOM 0 HE2 TYR A 4 4.727 5.063 6.057 1.00 2.04 H new ATOM 0 HH TYR A 4 3.993 6.928 6.999 1.00 0.90 H new HETATM 52 N DTR A 5 -1.162 3.779 1.975 1.00 0.25 N HETATM 53 CA DTR A 5 -2.170 4.481 1.198 1.00 0.14 C HETATM 54 CB DTR A 5 -3.026 5.360 2.117 1.00 0.23 C HETATM 55 CG DTR A 5 -3.655 4.720 3.324 1.00 0.31 C HETATM 56 CD1 DTR A 5 -2.993 4.247 4.406 1.00 0.43 C HETATM 57 NE1 DTR A 5 -3.892 3.822 5.361 1.00 0.53 N HETATM 58 CE2 DTR A 5 -5.193 4.020 4.954 1.00 0.45 C HETATM 59 CZ2 DTR A 5 -6.435 3.794 5.566 1.00 0.49 C HETATM 60 CH2 DTR A 5 -7.611 4.079 4.851 1.00 0.41 C HETATM 61 CZ3 DTR A 5 -7.525 4.578 3.539 1.00 0.36 C HETATM 62 CE3 DTR A 5 -6.273 4.835 2.951 1.00 0.30 C HETATM 63 CD2 DTR A 5 -5.073 4.561 3.639 1.00 0.32 C HETATM 64 C DTR A 5 -2.996 3.483 0.399 1.00 0.17 C HETATM 65 O DTR A 5 -3.487 3.803 -0.678 1.00 0.31 O HETATM 0 HZ3 DTR A 5 -8.437 4.767 2.972 1.00 0.36 H new HETATM 0 HZ2 DTR A 5 -6.487 3.403 6.582 1.00 0.49 H new HETATM 0 HH2 DTR A 5 -8.585 3.914 5.311 1.00 0.41 H new HETATM 0 HE3 DTR A 5 -6.230 5.253 1.945 1.00 0.30 H new HETATM 0 HE1 DTR A 5 -3.627 3.412 6.257 1.00 0.53 H new HETATM 0 HD1 DTR A 5 -1.908 4.208 4.507 1.00 0.43 H new HETATM 0 HB3 DTR A 5 -2.404 6.185 2.463 1.00 0.23 H new HETATM 0 HB2 DTR A 5 -3.825 5.793 1.515 1.00 0.23 H new HETATM 0 HA DTR A 5 -1.690 5.147 0.481 1.00 0.14 H new HETATM 0 H DTR A 5 -1.109 3.916 2.984 1.00 0.25 H new ATOM 76 N LYS A 6 -3.099 2.251 0.903 1.00 0.31 N ATOM 77 CA LYS A 6 -3.662 1.107 0.199 1.00 0.44 C ATOM 78 C LYS A 6 -2.978 0.831 -1.138 1.00 0.29 C ATOM 79 O LYS A 6 -3.556 0.158 -1.983 1.00 0.36 O ATOM 80 CB LYS A 6 -5.179 1.248 0.013 1.00 0.63 C ATOM 81 CG LYS A 6 -5.900 1.649 1.297 1.00 0.73 C ATOM 82 CD LYS A 6 -5.438 0.810 2.495 1.00 0.86 C ATOM 83 CE LYS A 6 -6.343 1.092 3.696 1.00 1.08 C ATOM 84 NZ LYS A 6 -7.691 0.505 3.540 1.00 0.91 N ATOM 0 H LYS A 6 -2.781 2.019 1.844 1.00 0.31 H new ATOM 0 HA LYS A 6 -3.471 0.243 0.836 1.00 0.44 H new ATOM 0 HB2 LYS A 6 -5.378 1.993 -0.757 1.00 0.63 H new ATOM 0 HB3 LYS A 6 -5.585 0.302 -0.346 1.00 0.63 H new ATOM 0 HG2 LYS A 6 -5.719 2.704 1.501 1.00 0.73 H new ATOM 0 HG3 LYS A 6 -6.975 1.530 1.163 1.00 0.73 H new ATOM 0 HD2 LYS A 6 -5.470 -0.250 2.244 1.00 0.86 H new ATOM 0 HD3 LYS A 6 -4.403 1.048 2.742 1.00 0.86 H new ATOM 0 HE2 LYS A 6 -5.879 0.693 4.598 1.00 1.08 H new ATOM 0 HE3 LYS A 6 -6.433 2.170 3.834 1.00 1.08 H new ATOM 0 HZ1 LYS A 6 -8.182 0.514 4.457 1.00 0.91 H new ATOM 0 HZ2 LYS A 6 -8.235 1.063 2.851 1.00 0.91 H new ATOM 0 HZ3 LYS A 6 -7.606 -0.475 3.202 1.00 0.91 H new ATOM 98 N THR A 7 -1.737 1.289 -1.321 1.00 0.14 N ATOM 99 CA THR A 7 -0.951 0.939 -2.496 1.00 0.13 C ATOM 100 C THR A 7 -0.821 -0.588 -2.600 1.00 0.18 C ATOM 101 O THR A 7 -1.003 -1.158 -3.670 1.00 0.44 O ATOM 102 CB THR A 7 0.356 1.733 -2.445 1.00 0.18 C ATOM 103 OG1 THR A 7 1.007 1.751 -3.694 1.00 0.35 O ATOM 104 CG2 THR A 7 1.264 1.139 -1.396 1.00 0.35 C ATOM 0 H THR A 7 -1.258 1.905 -0.665 1.00 0.14 H new ATOM 0 HA THR A 7 -1.434 1.223 -3.431 1.00 0.13 H new ATOM 0 HB THR A 7 0.116 2.764 -2.187 1.00 0.18 H new ATOM 0 HG1 THR A 7 1.836 2.268 -3.623 1.00 0.35 H new ATOM 0 HG21 THR A 7 2.195 1.704 -1.359 1.00 0.35 H new ATOM 0 HG22 THR A 7 0.774 1.183 -0.423 1.00 0.35 H new ATOM 0 HG23 THR A 7 1.479 0.100 -1.647 1.00 0.35 H new ATOM 112 N CYS A 8 -0.562 -1.231 -1.458 1.00 0.14 N ATOM 113 CA CYS A 8 -0.387 -2.661 -1.265 1.00 0.12 C ATOM 114 C CYS A 8 0.484 -3.245 -2.364 1.00 0.14 C ATOM 115 O CYS A 8 0.068 -4.095 -3.151 1.00 0.26 O ATOM 116 CB CYS A 8 -1.747 -3.328 -1.117 1.00 0.20 C ATOM 117 SG CYS A 8 -2.730 -2.787 0.321 1.00 0.50 S ATOM 0 H CYS A 8 -0.463 -0.720 -0.581 1.00 0.14 H new ATOM 0 HA CYS A 8 0.151 -2.858 -0.338 1.00 0.12 H new ATOM 0 HB2 CYS A 8 -2.325 -3.141 -2.022 1.00 0.20 H new ATOM 0 HB3 CYS A 8 -1.599 -4.406 -1.050 1.00 0.20 H new ATOM 122 N THR A 9 1.718 -2.758 -2.380 1.00 0.17 N ATOM 123 CA THR A 9 2.650 -2.923 -3.474 1.00 0.19 C ATOM 124 C THR A 9 3.952 -3.461 -2.897 1.00 1.35 C ATOM 125 O THR A 9 4.315 -4.612 -3.232 1.00 1.33 O ATOM 126 CB THR A 9 2.710 -1.620 -4.268 1.00 1.68 C ATOM 127 OG1 THR A 9 3.295 -1.796 -5.539 1.00 3.63 O ATOM 128 CG2 THR A 9 3.472 -0.582 -3.477 1.00 0.74 C ATOM 129 OXT THR A 9 4.490 -2.789 -1.992 1.00 3.17 O ATOM 0 H THR A 9 2.105 -2.221 -1.604 1.00 0.17 H new ATOM 0 HA THR A 9 2.348 -3.663 -4.215 1.00 0.19 H new ATOM 0 HB THR A 9 1.687 -1.281 -4.433 1.00 1.68 H new ATOM 0 HG1 THR A 9 3.312 -0.938 -6.013 1.00 3.63 H new ATOM 0 HG21 THR A 9 3.515 0.348 -4.044 1.00 0.74 H new ATOM 0 HG22 THR A 9 2.967 -0.405 -2.527 1.00 0.74 H new ATOM 0 HG23 THR A 9 4.484 -0.939 -3.289 1.00 0.74 H new TER 137 THR A 9 HETATM 138 CA CH4 A 0 3.978 -5.480 -0.120 1.00 1.21 C HETATM 139 CB1 CH4 A 0 5.242 -6.140 0.452 1.00 1.51 C HETATM 140 NG1 CH4 A 0 6.345 -5.203 0.761 1.00 1.49 N HETATM 141 CD1 CH4 A 0 6.632 -4.193 -0.276 1.00 1.41 C HETATM 142 CE1 CH4 A 0 7.561 -4.703 -1.368 1.00 2.04 C HETATM 143 NZ1 CH4 A 0 6.860 -5.700 -2.187 1.00 3.17 N HETATM 144 CB2 CH4 A 0 3.040 -6.641 -0.456 1.00 1.78 C HETATM 145 NG2 CH4 A 0 1.713 -6.160 -0.865 1.00 1.95 N HETATM 146 CD2 CH4 A 0 0.973 -7.233 -1.548 1.00 2.49 C HETATM 147 CE2 CH4 A 0 1.640 -7.576 -2.877 1.00 3.86 C HETATM 148 NZ2 CH4 A 0 2.002 -6.345 -3.604 1.00 5.07 N HETATM 149 C CH4 A 0 3.327 -4.472 0.830 1.00 0.92 C HETATM 150 O CH4 A 0 2.443 -4.824 1.613 1.00 1.21 O HETATM 0 HZ22 CH4 A 0 2.458 -6.406 -4.514 1.00 5.07 H new HETATM 0 HZ21 CH4 A 0 1.796 -5.433 -3.197 1.00 5.07 H new HETATM 0 HZ12 CH4 A 0 7.340 -6.146 -2.969 1.00 3.17 H new HETATM 0 HZ11 CH4 A 0 5.893 -5.946 -1.974 1.00 3.17 H new HETATM 0 HE23 CH4 A 0 2.532 -8.176 -2.699 1.00 3.86 H new HETATM 0 HE22 CH4 A 0 0.966 -8.180 -3.484 1.00 3.86 H new HETATM 0 HE13 CH4 A 0 7.894 -3.874 -1.993 1.00 2.04 H new HETATM 0 HE12 CH4 A 0 8.453 -5.145 -0.923 1.00 2.04 H new HETATM 0 HD23 CH4 A 0 0.935 -8.118 -0.913 1.00 2.49 H new HETATM 0 HD22 CH4 A 0 -0.057 -6.920 -1.721 1.00 2.49 H new HETATM 0 HD13 CH4 A 0 5.694 -3.869 -0.728 1.00 1.41 H new HETATM 0 HD12 CH4 A 0 7.080 -3.317 0.193 1.00 1.41 H new HETATM 0 HB23 CH4 A 0 3.474 -7.240 -1.256 1.00 1.78 H new HETATM 0 HB22 CH4 A 0 2.940 -7.293 0.412 1.00 1.78 H new HETATM 0 HB13 CH4 A 0 4.975 -6.677 1.362 1.00 1.51 H new HETATM 0 HB12 CH4 A 0 5.603 -6.881 -0.261 1.00 1.51 H new HETATM 0 HG2 CH4 A 0 1.357 -5.219 -0.699 1.00 1.95 H new HETATM 0 HG1 CH4 A 0 6.872 -5.252 1.633 1.00 1.49 H new HETATM 0 HA CH4 A 0 4.222 -4.880 -0.996 1.00 1.21 H new