USER MOD reduce.3.24.130724 H: found=0, std=0, add=79, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 77 hydrogens (0 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 1 CYS N :NH3+ -105:sc= 0.0489 (180deg=0) USER MOD Single : A 11 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 1.730 -0.366 0.559 1.00 42.50 N ATOM 2 CA CYS A 1 2.396 -0.313 -0.737 1.00 25.24 C ATOM 3 C CYS A 1 2.576 1.130 -1.198 1.00 50.21 C ATOM 4 O CYS A 1 1.781 2.006 -0.856 1.00 41.45 O ATOM 5 CB CYS A 1 1.595 -1.097 -1.778 1.00 30.12 C ATOM 6 SG CYS A 1 0.044 -0.288 -2.286 1.00 42.42 S ATOM 0 H1 CYS A 1 2.425 -0.598 1.297 1.00 42.50 H new ATOM 0 H2 CYS A 1 1.300 0.558 0.767 1.00 42.50 H new ATOM 0 H3 CYS A 1 0.989 -1.096 0.539 1.00 42.50 H new ATOM 0 HA CYS A 1 3.381 -0.767 -0.630 1.00 25.24 H new ATOM 0 HB2 CYS A 1 2.218 -1.251 -2.659 1.00 30.12 H new ATOM 0 HB3 CYS A 1 1.363 -2.083 -1.375 1.00 30.12 H new ATOM 11 N CYS A 2 3.626 1.370 -1.977 1.00 13.33 N ATOM 12 CA CYS A 2 3.911 2.706 -2.486 1.00 2.22 C ATOM 13 C CYS A 2 3.768 2.752 -4.004 1.00 72.23 C ATOM 14 O CYS A 2 4.001 1.757 -4.690 1.00 63.53 O ATOM 15 CB CYS A 2 5.323 3.138 -2.083 1.00 34.54 C ATOM 16 SG CYS A 2 5.820 2.590 -0.418 1.00 2.32 S ATOM 0 H CYS A 2 4.293 0.656 -2.269 1.00 13.33 H new ATOM 0 HA CYS A 2 3.188 3.395 -2.049 1.00 2.22 H new ATOM 0 HB2 CYS A 2 6.033 2.745 -2.810 1.00 34.54 H new ATOM 0 HB3 CYS A 2 5.386 4.225 -2.130 1.00 34.54 H new ATOM 21 N ARG A 3 3.383 3.914 -4.522 1.00 73.41 N ATOM 22 CA ARG A 3 3.207 4.089 -5.959 1.00 2.22 C ATOM 23 C ARG A 3 4.484 4.623 -6.601 1.00 63.32 C ATOM 24 O ARG A 3 5.096 3.957 -7.438 1.00 52.43 O ATOM 25 CB ARG A 3 2.045 5.044 -6.239 1.00 62.33 C ATOM 26 CG ARG A 3 0.681 4.452 -5.923 1.00 2.55 C ATOM 27 CD ARG A 3 -0.153 4.270 -7.181 1.00 23.20 C ATOM 28 NE ARG A 3 -0.677 5.539 -7.679 1.00 61.41 N ATOM 29 CZ ARG A 3 -1.227 5.686 -8.879 1.00 71.02 C ATOM 30 NH1 ARG A 3 -1.325 4.649 -9.699 1.00 61.32 N ATOM 31 NH2 ARG A 3 -1.681 6.873 -9.261 1.00 35.22 N ATOM 0 H ARG A 3 3.187 4.748 -3.968 1.00 73.41 H new ATOM 0 HA ARG A 3 2.981 3.115 -6.394 1.00 2.22 H new ATOM 0 HB2 ARG A 3 2.182 5.952 -5.652 1.00 62.33 H new ATOM 0 HB3 ARG A 3 2.071 5.336 -7.289 1.00 62.33 H new ATOM 0 HG2 ARG A 3 0.807 3.490 -5.427 1.00 2.55 H new ATOM 0 HG3 ARG A 3 0.153 5.103 -5.226 1.00 2.55 H new ATOM 0 HD2 ARG A 3 0.455 3.801 -7.954 1.00 23.20 H new ATOM 0 HD3 ARG A 3 -0.981 3.593 -6.972 1.00 23.20 H new ATOM 0 HE ARG A 3 -0.617 6.357 -7.072 1.00 61.41 H new ATOM 0 HH11 ARG A 3 -0.978 3.735 -9.409 1.00 61.32 H new ATOM 0 HH12 ARG A 3 -1.748 4.765 -10.620 1.00 61.32 H new ATOM 0 HH21 ARG A 3 -1.608 7.673 -8.633 1.00 35.22 H new ATOM 0 HH22 ARG A 3 -2.103 6.985 -10.183 1.00 35.22 H new ATOM 45 N LEU A 4 4.881 5.827 -6.205 1.00 22.23 N ATOM 46 CA LEU A 4 6.086 6.451 -6.742 1.00 35.22 C ATOM 47 C LEU A 4 7.297 6.134 -5.871 1.00 45.05 C ATOM 48 O LEU A 4 8.398 5.916 -6.378 1.00 34.12 O ATOM 49 CB LEU A 4 5.897 7.966 -6.842 1.00 65.53 C ATOM 50 CG LEU A 4 5.240 8.477 -8.125 1.00 33.44 C ATOM 51 CD1 LEU A 4 6.130 8.204 -9.327 1.00 24.13 C ATOM 52 CD2 LEU A 4 3.873 7.835 -8.315 1.00 12.51 C ATOM 0 H LEU A 4 4.386 6.391 -5.514 1.00 22.23 H new ATOM 0 HA LEU A 4 6.263 6.046 -7.739 1.00 35.22 H new ATOM 0 HB2 LEU A 4 5.296 8.294 -5.994 1.00 65.53 H new ATOM 0 HB3 LEU A 4 6.873 8.441 -6.743 1.00 65.53 H new ATOM 0 HG LEU A 4 5.105 9.555 -8.037 1.00 33.44 H new ATOM 0 HD11 LEU A 4 5.645 8.575 -10.230 1.00 24.13 H new ATOM 0 HD12 LEU A 4 7.086 8.710 -9.194 1.00 24.13 H new ATOM 0 HD13 LEU A 4 6.297 7.131 -9.419 1.00 24.13 H new ATOM 0 HD21 LEU A 4 3.419 8.210 -9.233 1.00 12.51 H new ATOM 0 HD22 LEU A 4 3.985 6.753 -8.381 1.00 12.51 H new ATOM 0 HD23 LEU A 4 3.234 8.082 -7.467 1.00 12.51 H new ATOM 64 N ALA A 5 7.087 6.109 -4.560 1.00 31.45 N ATOM 65 CA ALA A 5 8.161 5.814 -3.619 1.00 52.10 C ATOM 66 C ALA A 5 8.442 4.317 -3.558 1.00 61.43 C ATOM 67 O ALA A 5 9.300 3.866 -2.799 1.00 23.11 O ATOM 68 CB ALA A 5 7.812 6.344 -2.236 1.00 55.02 C ATOM 0 H ALA A 5 6.183 6.290 -4.124 1.00 31.45 H new ATOM 0 HA ALA A 5 9.064 6.313 -3.970 1.00 52.10 H new ATOM 0 HB1 ALA A 5 8.623 6.117 -1.544 1.00 55.02 H new ATOM 0 HB2 ALA A 5 7.669 7.423 -2.285 1.00 55.02 H new ATOM 0 HB3 ALA A 5 6.894 5.872 -1.887 1.00 55.02 H new ATOM 74 N CYS A 6 7.713 3.549 -4.362 1.00 44.31 N ATOM 75 CA CYS A 6 7.883 2.102 -4.399 1.00 61.14 C ATOM 76 C CYS A 6 9.328 1.732 -4.723 1.00 73.32 C ATOM 77 O CYS A 6 9.781 0.630 -4.417 1.00 72.44 O ATOM 78 CB CYS A 6 6.942 1.484 -5.435 1.00 62.53 C ATOM 79 SG CYS A 6 7.679 1.296 -7.091 1.00 21.34 S ATOM 0 H CYS A 6 6.999 3.906 -4.997 1.00 44.31 H new ATOM 0 HA CYS A 6 7.638 1.707 -3.413 1.00 61.14 H new ATOM 0 HB2 CYS A 6 6.620 0.505 -5.079 1.00 62.53 H new ATOM 0 HB3 CYS A 6 6.049 2.104 -5.515 1.00 62.53 H new ATOM 84 N GLY A 7 10.046 2.662 -5.344 1.00 43.25 N ATOM 85 CA GLY A 7 11.432 2.415 -5.699 1.00 54.35 C ATOM 86 C GLY A 7 12.370 2.574 -4.519 1.00 74.43 C ATOM 87 O GLY A 7 13.530 2.165 -4.580 1.00 2.31 O ATOM 0 H GLY A 7 9.693 3.582 -5.608 1.00 43.25 H new ATOM 0 HA2 GLY A 7 11.527 1.406 -6.101 1.00 54.35 H new ATOM 0 HA3 GLY A 7 11.729 3.103 -6.491 1.00 54.35 H new ATOM 91 N LEU A 8 11.868 3.169 -3.443 1.00 2.01 N ATOM 92 CA LEU A 8 12.670 3.382 -2.243 1.00 41.31 C ATOM 93 C LEU A 8 12.540 2.203 -1.285 1.00 22.24 C ATOM 94 O LEU A 8 12.116 2.363 -0.141 1.00 71.20 O ATOM 95 CB LEU A 8 12.242 4.673 -1.542 1.00 60.14 C ATOM 96 CG LEU A 8 12.712 5.976 -2.190 1.00 62.10 C ATOM 97 CD1 LEU A 8 11.632 6.540 -3.100 1.00 63.55 C ATOM 98 CD2 LEU A 8 13.098 6.992 -1.125 1.00 21.11 C ATOM 0 H LEU A 8 10.910 3.512 -3.377 1.00 2.01 H new ATOM 0 HA LEU A 8 13.714 3.468 -2.544 1.00 41.31 H new ATOM 0 HB2 LEU A 8 11.153 4.690 -1.488 1.00 60.14 H new ATOM 0 HB3 LEU A 8 12.612 4.646 -0.517 1.00 60.14 H new ATOM 0 HG LEU A 8 13.593 5.761 -2.795 1.00 62.10 H new ATOM 0 HD11 LEU A 8 11.985 7.467 -3.552 1.00 63.55 H new ATOM 0 HD12 LEU A 8 11.403 5.818 -3.884 1.00 63.55 H new ATOM 0 HD13 LEU A 8 10.733 6.740 -2.517 1.00 63.55 H new ATOM 0 HD21 LEU A 8 13.430 7.913 -1.604 1.00 21.11 H new ATOM 0 HD22 LEU A 8 12.235 7.202 -0.493 1.00 21.11 H new ATOM 0 HD23 LEU A 8 13.906 6.589 -0.514 1.00 21.11 H new ATOM 110 N GLY A 9 12.911 1.017 -1.759 1.00 51.33 N ATOM 111 CA GLY A 9 12.830 -0.172 -0.931 1.00 44.40 C ATOM 112 C GLY A 9 11.405 -0.516 -0.548 1.00 73.25 C ATOM 113 O GLY A 9 11.159 -1.083 0.517 1.00 4.40 O ATOM 0 H GLY A 9 13.266 0.859 -2.702 1.00 51.33 H new ATOM 0 HA2 GLY A 9 13.273 -1.013 -1.464 1.00 44.40 H new ATOM 0 HA3 GLY A 9 13.420 -0.022 -0.027 1.00 44.40 H new ATOM 117 N CYS A 10 10.461 -0.173 -1.418 1.00 52.44 N ATOM 118 CA CYS A 10 9.051 -0.447 -1.166 1.00 43.43 C ATOM 119 C CYS A 10 8.409 -1.139 -2.365 1.00 52.50 C ATOM 120 O CYS A 10 7.834 -0.487 -3.237 1.00 54.42 O ATOM 121 CB CYS A 10 8.306 0.852 -0.853 1.00 52.21 C ATOM 122 SG CYS A 10 6.501 0.655 -0.699 1.00 4.10 S ATOM 0 H CYS A 10 10.647 0.296 -2.305 1.00 52.44 H new ATOM 0 HA CYS A 10 8.983 -1.113 -0.306 1.00 43.43 H new ATOM 0 HB2 CYS A 10 8.696 1.267 0.076 1.00 52.21 H new ATOM 0 HB3 CYS A 10 8.516 1.577 -1.639 1.00 52.21 H new ATOM 127 N HIS A 11 8.511 -2.463 -2.401 1.00 74.42 N ATOM 128 CA HIS A 11 7.939 -3.245 -3.492 1.00 52.42 C ATOM 129 C HIS A 11 7.245 -4.495 -2.960 1.00 11.33 C ATOM 130 O HIS A 11 7.477 -4.930 -1.832 1.00 21.42 O ATOM 131 CB HIS A 11 9.027 -3.638 -4.491 1.00 44.22 C ATOM 132 CG HIS A 11 10.396 -3.713 -3.887 1.00 51.21 C ATOM 133 ND1 HIS A 11 11.333 -2.710 -4.019 1.00 52.22 N ATOM 134 CD2 HIS A 11 10.983 -4.679 -3.143 1.00 2.44 C ATOM 135 CE1 HIS A 11 12.438 -3.056 -3.383 1.00 71.15 C ATOM 136 NE2 HIS A 11 12.252 -4.247 -2.842 1.00 53.45 N ATOM 0 H HIS A 11 8.984 -3.018 -1.688 1.00 74.42 H new ATOM 0 HA HIS A 11 7.197 -2.627 -3.998 1.00 52.42 H new ATOM 0 HB2 HIS A 11 8.777 -4.606 -4.926 1.00 44.22 H new ATOM 0 HB3 HIS A 11 9.038 -2.915 -5.307 1.00 44.22 H new ATOM 0 HD2 HIS A 11 10.537 -5.615 -2.842 1.00 2.44 H new ATOM 0 HE1 HIS A 11 13.340 -2.466 -3.317 1.00 71.15 H new ATOM 0 HE2 HIS A 11 12.939 -4.762 -2.291 1.00 53.45 H new ATOM 159 N CYS A 13 5.231 -2.604 -6.255 1.00 43.20 N ATOM 160 CA CYS A 13 4.523 -1.334 -6.361 1.00 50.03 C ATOM 161 C CYS A 13 3.053 -1.558 -6.705 1.00 62.22 C ATOM 162 O CYS A 13 2.714 -2.556 -7.354 1.00 53.22 O ATOM 163 CB CYS A 13 5.177 -0.448 -7.424 1.00 23.45 C ATOM 164 SG CYS A 13 6.982 -0.655 -7.555 1.00 5.13 S ATOM 0 HA CYS A 13 4.580 -0.833 -5.395 1.00 50.03 H new ATOM 0 HB2 CYS A 13 4.726 -0.666 -8.392 1.00 23.45 H new ATOM 0 HB3 CYS A 13 4.957 0.595 -7.198 1.00 23.45 H new ATOM 169 N CYS A 14 2.203 -0.636 -6.271 1.00 1.10 N ATOM 170 CA CYS A 14 0.764 -0.748 -6.513 1.00 52.51 C ATOM 171 C CYS A 14 0.418 0.004 -7.807 1.00 61.14 C ATOM 172 O CYS A 14 0.811 1.156 -8.005 1.00 52.54 O ATOM 173 CB CYS A 14 0.005 -0.137 -5.329 1.00 2.33 C ATOM 174 SG CYS A 14 -0.412 -1.334 -4.004 1.00 5.03 S ATOM 0 H CYS A 14 2.481 0.196 -5.751 1.00 1.10 H new ATOM 0 HA CYS A 14 0.479 -1.795 -6.616 1.00 52.51 H new ATOM 0 HB2 CYS A 14 0.606 0.666 -4.902 1.00 2.33 H new ATOM 0 HB3 CYS A 14 -0.916 0.316 -5.697 1.00 2.33 H new