USER MOD reduce.3.24.130724 H: found=0, std=0, add=65, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 70 hydrogens (2 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 Single : A 14 SER OG : rot -38:sc= 0.0565 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 11 -0.723 -0.441 -2.057 1.00 0.00 N ATOM 2 CA GLY A 11 0.320 0.076 -2.966 1.00 0.00 C ATOM 3 C GLY A 11 1.697 -0.368 -2.546 1.00 0.00 C ATOM 4 O GLY A 11 1.882 -0.846 -1.427 1.00 0.00 O ATOM 0 HA2 GLY A 11 0.121 -0.268 -3.981 1.00 0.00 H new ATOM 0 HA3 GLY A 11 0.279 1.165 -2.985 1.00 0.00 H new ATOM 10 N PHE A 12 2.666 -0.215 -3.431 1.00 0.00 N ATOM 11 CA PHE A 12 4.040 -0.613 -3.125 1.00 0.00 C ATOM 12 C PHE A 12 4.914 0.603 -2.850 1.00 0.00 C ATOM 13 O PHE A 12 4.429 1.738 -2.846 1.00 0.00 O ATOM 14 CB PHE A 12 4.641 -1.462 -4.256 1.00 0.00 C ATOM 15 CG PHE A 12 3.974 -2.806 -4.428 1.00 0.00 C ATOM 16 CD1 PHE A 12 2.865 -2.958 -5.252 1.00 0.00 C ATOM 17 CD2 PHE A 12 4.458 -3.920 -3.759 1.00 0.00 C ATOM 18 CE1 PHE A 12 2.260 -4.189 -5.399 1.00 0.00 C ATOM 19 CE2 PHE A 12 3.854 -5.152 -3.906 1.00 0.00 C ATOM 20 CZ PHE A 12 2.755 -5.286 -4.726 1.00 0.00 C ATOM 0 H PHE A 12 2.535 0.179 -4.363 1.00 0.00 H new ATOM 0 HA PHE A 12 4.009 -1.224 -2.223 1.00 0.00 H new ATOM 0 HB2 PHE A 12 4.568 -0.908 -5.192 1.00 0.00 H new ATOM 0 HB3 PHE A 12 5.702 -1.616 -4.058 1.00 0.00 H new ATOM 0 HD1 PHE A 12 2.473 -2.103 -5.783 1.00 0.00 H new ATOM 0 HD2 PHE A 12 5.319 -3.822 -3.114 1.00 0.00 H new ATOM 0 HE1 PHE A 12 1.398 -4.294 -6.042 1.00 0.00 H new ATOM 0 HE2 PHE A 12 4.243 -6.011 -3.379 1.00 0.00 H new ATOM 0 HZ PHE A 12 2.281 -6.250 -4.842 1.00 0.00 H new ATOM 30 N ARG A 13 6.187 0.363 -2.590 1.00 0.00 N ATOM 31 CA ARG A 13 7.126 1.442 -2.331 1.00 0.00 C ATOM 32 C ARG A 13 7.695 1.946 -3.646 1.00 0.00 C ATOM 33 O ARG A 13 8.083 1.153 -4.504 1.00 0.00 O ATOM 34 CB ARG A 13 8.268 0.969 -1.416 1.00 0.00 C ATOM 35 CG ARG A 13 7.804 0.273 -0.140 1.00 0.00 C ATOM 36 CD ARG A 13 6.840 1.131 0.679 1.00 0.00 C ATOM 37 NE ARG A 13 7.480 2.324 1.248 1.00 0.00 N ATOM 38 CZ ARG A 13 7.796 2.466 2.539 1.00 0.00 C ATOM 39 NH1 ARG A 13 7.591 1.471 3.395 1.00 0.00 N ATOM 40 NH2 ARG A 13 8.330 3.601 2.967 1.00 0.00 N ATOM 0 H ARG A 13 6.596 -0.571 -2.552 1.00 0.00 H new ATOM 0 HA ARG A 13 6.596 2.250 -1.826 1.00 0.00 H new ATOM 0 HB2 ARG A 13 8.907 0.287 -1.976 1.00 0.00 H new ATOM 0 HB3 ARG A 13 8.880 1.829 -1.145 1.00 0.00 H new ATOM 0 HG2 ARG A 13 7.317 -0.667 -0.400 1.00 0.00 H new ATOM 0 HG3 ARG A 13 8.672 0.025 0.470 1.00 0.00 H new ATOM 0 HD2 ARG A 13 6.008 1.438 0.046 1.00 0.00 H new ATOM 0 HD3 ARG A 13 6.422 0.529 1.486 1.00 0.00 H new ATOM 0 HE ARG A 13 7.698 3.095 0.617 1.00 0.00 H new ATOM 0 HH11 ARG A 13 7.190 0.592 3.068 1.00 0.00 H new ATOM 0 HH12 ARG A 13 7.835 1.586 4.379 1.00 0.00 H new ATOM 0 HH21 ARG A 13 8.499 4.364 2.312 1.00 0.00 H new ATOM 0 HH22 ARG A 13 8.572 3.711 3.952 1.00 0.00 H new ATOM 54 N SER A 14 7.729 3.248 -3.809 1.00 0.00 N ATOM 55 CA SER A 14 8.244 3.850 -5.022 1.00 0.00 C ATOM 56 C SER A 14 9.778 3.805 -5.039 1.00 0.00 C ATOM 57 O SER A 14 10.420 3.951 -3.996 1.00 0.00 O ATOM 58 CB SER A 14 7.745 5.289 -5.125 1.00 0.00 C ATOM 59 OG SER A 14 6.338 5.344 -4.924 1.00 0.00 O ATOM 0 H SER A 14 7.404 3.918 -3.112 1.00 0.00 H new ATOM 0 HA SER A 14 7.884 3.286 -5.882 1.00 0.00 H new ATOM 0 HB2 SER A 14 8.249 5.909 -4.383 1.00 0.00 H new ATOM 0 HB3 SER A 14 7.995 5.697 -6.104 1.00 0.00 H new ATOM 0 HG SER A 14 5.917 4.566 -5.345 1.00 0.00 H new ATOM 65 N PRO A 15 10.390 3.593 -6.220 1.00 0.00 N ATOM 66 CA PRO A 15 9.663 3.401 -7.478 1.00 0.00 C ATOM 67 C PRO A 15 9.038 2.009 -7.578 1.00 0.00 C ATOM 68 O PRO A 15 9.667 1.005 -7.234 1.00 0.00 O ATOM 69 CB PRO A 15 10.752 3.566 -8.534 1.00 0.00 C ATOM 70 CG PRO A 15 12.000 3.131 -7.856 1.00 0.00 C ATOM 71 CD PRO A 15 11.850 3.531 -6.414 1.00 0.00 C ATOM 0 HA PRO A 15 8.831 4.098 -7.583 1.00 0.00 H new ATOM 0 HB2 PRO A 15 10.546 2.957 -9.414 1.00 0.00 H new ATOM 0 HB3 PRO A 15 10.824 4.600 -8.871 1.00 0.00 H new ATOM 0 HG2 PRO A 15 12.140 2.054 -7.950 1.00 0.00 H new ATOM 0 HG3 PRO A 15 12.873 3.606 -8.304 1.00 0.00 H new ATOM 0 HD2 PRO A 15 12.312 2.804 -5.746 1.00 0.00 H new ATOM 0 HD3 PRO A 15 12.322 4.493 -6.214 1.00 0.00 H new ATOM 79 N CYS A 16 7.812 1.952 -8.047 1.00 0.00 N ATOM 80 CA CYS A 16 7.108 0.699 -8.170 1.00 0.00 C ATOM 81 C CYS A 16 6.508 0.557 -9.588 1.00 0.00 C ATOM 82 O CYS A 16 5.652 1.358 -9.986 1.00 0.00 O ATOM 83 CB CYS A 16 6.008 0.645 -7.105 1.00 0.00 C ATOM 84 SG CYS A 16 5.350 2.292 -6.646 1.00 0.00 S ATOM 0 H CYS A 16 7.280 2.767 -8.351 1.00 0.00 H new ATOM 0 HA CYS A 16 7.799 -0.130 -8.017 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.190 0.025 -7.471 1.00 0.00 H new ATOM 0 HB3 CYS A 16 6.402 0.159 -6.212 1.00 0.00 H new ATOM 89 N ALA A 17 6.954 -0.453 -10.356 1.00 0.00 N ATOM 90 CA ALA A 17 6.481 -0.643 -11.704 1.00 0.00 C ATOM 91 C ALA A 17 6.095 -2.102 -11.942 1.00 0.00 C ATOM 92 O ALA A 17 6.611 -3.002 -11.276 1.00 0.00 O ATOM 93 CB ALA A 17 7.555 -0.207 -12.693 1.00 0.00 C ATOM 0 H ALA A 17 7.642 -1.141 -10.050 1.00 0.00 H new ATOM 0 HA ALA A 17 5.591 -0.031 -11.853 1.00 0.00 H new ATOM 0 HB1 ALA A 17 7.193 -0.352 -13.711 1.00 0.00 H new ATOM 0 HB2 ALA A 17 7.787 0.847 -12.537 1.00 0.00 H new ATOM 0 HB3 ALA A 17 8.455 -0.803 -12.539 1.00 0.00 H new ATOM 99 N PRO A 18 5.168 -2.353 -12.881 1.00 0.00 N ATOM 100 CA PRO A 18 4.491 -1.296 -13.616 1.00 0.00 C ATOM 101 C PRO A 18 3.327 -0.693 -12.822 1.00 0.00 C ATOM 102 O PRO A 18 2.971 0.469 -13.008 1.00 0.00 O ATOM 103 CB PRO A 18 3.994 -1.994 -14.877 1.00 0.00 C ATOM 104 CG PRO A 18 3.848 -3.435 -14.504 1.00 0.00 C ATOM 105 CD PRO A 18 4.762 -3.697 -13.328 1.00 0.00 C ATOM 0 HA PRO A 18 5.151 -0.454 -13.825 1.00 0.00 H new ATOM 0 HB2 PRO A 18 3.043 -1.576 -15.208 1.00 0.00 H new ATOM 0 HB3 PRO A 18 4.700 -1.871 -15.698 1.00 0.00 H new ATOM 0 HG2 PRO A 18 2.814 -3.660 -14.243 1.00 0.00 H new ATOM 0 HG3 PRO A 18 4.112 -4.077 -15.345 1.00 0.00 H new ATOM 0 HD2 PRO A 18 4.247 -4.241 -12.537 1.00 0.00 H new ATOM 0 HD3 PRO A 18 5.624 -4.297 -13.619 1.00 0.00 H new ATOM 113 N PHE A 19 2.745 -1.485 -11.933 1.00 0.00 N ATOM 114 CA PHE A 19 1.661 -1.006 -11.083 1.00 0.00 C ATOM 115 C PHE A 19 2.173 -0.847 -9.665 1.00 0.00 C ATOM 116 O PHE A 19 3.164 -1.480 -9.284 1.00 0.00 O ATOM 117 CB PHE A 19 0.454 -1.963 -11.100 1.00 0.00 C ATOM 118 CG PHE A 19 0.104 -2.510 -12.457 1.00 0.00 C ATOM 119 CD1 PHE A 19 -0.123 -3.867 -12.627 1.00 0.00 C ATOM 120 CD2 PHE A 19 0.009 -1.674 -13.559 1.00 0.00 C ATOM 121 CE1 PHE A 19 -0.436 -4.379 -13.871 1.00 0.00 C ATOM 122 CE2 PHE A 19 -0.305 -2.181 -14.805 1.00 0.00 C ATOM 123 CZ PHE A 19 -0.526 -3.535 -14.961 1.00 0.00 C ATOM 0 H PHE A 19 3.003 -2.460 -11.781 1.00 0.00 H new ATOM 0 HA PHE A 19 1.323 -0.045 -11.471 1.00 0.00 H new ATOM 0 HB2 PHE A 19 0.660 -2.797 -10.429 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -0.414 -1.439 -10.700 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -0.054 -4.531 -11.778 1.00 0.00 H new ATOM 0 HD2 PHE A 19 0.182 -0.614 -13.442 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -0.610 -5.438 -13.991 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -0.378 -1.520 -15.656 1.00 0.00 H new ATOM 0 HZ PHE A 19 -0.769 -3.934 -15.935 1.00 0.00 H new ATOM 133 N CYS A 20 1.518 -0.020 -8.886 1.00 0.00 N ATOM 134 CA CYS A 20 1.942 0.217 -7.535 1.00 0.00 C ATOM 135 C CYS A 20 0.776 0.036 -6.576 1.00 0.00 C ATOM 136 O CYS A 20 0.325 0.987 -5.940 1.00 0.00 O ATOM 137 CB CYS A 20 2.518 1.626 -7.418 1.00 0.00 C ATOM 138 SG CYS A 20 3.499 1.906 -5.918 1.00 0.00 S ATOM 0 H CYS A 20 0.687 0.500 -9.169 1.00 0.00 H new ATOM 0 HA CYS A 20 2.715 -0.504 -7.271 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.142 1.825 -8.289 1.00 0.00 H new ATOM 0 HB3 CYS A 20 1.699 2.345 -7.442 1.00 0.00 H new HETATM 143 N NH2 A 21 0.295 -1.186 -6.463 1.00 0.00 N TER 146 NH2 A 21