USER MOD reduce.3.24.130724 H: found=0, std=0, add=64, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 64 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 12 CYS SG : rot 180:sc= 0 USER MOD Single : A 18 CYS SG : rot 180:sc= -1.24 USER MOD ----------------------------------------------------------------- ATOM 57 N LEU A 5 -3.380 -1.355 -2.178 1.00 0.18 N ATOM 58 CA LEU A 5 -4.296 -0.368 -2.723 1.00 0.26 C ATOM 59 C LEU A 5 -3.992 1.014 -2.175 1.00 0.30 C ATOM 60 O LEU A 5 -4.455 1.387 -1.099 1.00 0.44 O ATOM 61 CB LEU A 5 -5.736 -0.762 -2.436 1.00 0.37 C ATOM 62 CG LEU A 5 -6.229 -1.940 -3.269 1.00 0.45 C ATOM 63 CD1 LEU A 5 -7.614 -2.368 -2.825 1.00 0.55 C ATOM 64 CD2 LEU A 5 -6.228 -1.573 -4.743 1.00 0.66 C ATOM 0 HA LEU A 5 -4.160 -0.335 -3.804 1.00 0.26 H new ATOM 0 HB2 LEU A 5 -5.831 -1.011 -1.379 1.00 0.37 H new ATOM 0 HB3 LEU A 5 -6.382 0.097 -2.620 1.00 0.37 H new ATOM 0 HG LEU A 5 -5.552 -2.781 -3.118 1.00 0.45 H new ATOM 0 HD11 LEU A 5 -7.947 -3.210 -3.432 1.00 0.55 H new ATOM 0 HD12 LEU A 5 -7.584 -2.666 -1.777 1.00 0.55 H new ATOM 0 HD13 LEU A 5 -8.308 -1.536 -2.946 1.00 0.55 H new ATOM 0 HD21 LEU A 5 -6.582 -2.421 -5.329 1.00 0.66 H new ATOM 0 HD22 LEU A 5 -6.886 -0.719 -4.906 1.00 0.66 H new ATOM 0 HD23 LEU A 5 -5.215 -1.315 -5.053 1.00 0.66 H new ATOM 76 N PRO A 6 -3.150 1.756 -2.897 1.00 0.28 N ATOM 77 CA PRO A 6 -2.705 3.094 -2.503 1.00 0.36 C ATOM 78 C PRO A 6 -3.849 4.100 -2.419 1.00 0.54 C ATOM 79 O PRO A 6 -4.139 4.810 -3.385 1.00 0.73 O ATOM 80 CB PRO A 6 -1.724 3.501 -3.613 1.00 0.43 C ATOM 81 CG PRO A 6 -1.994 2.577 -4.748 1.00 0.54 C ATOM 82 CD PRO A 6 -2.524 1.308 -4.146 1.00 0.31 C ATOM 0 HA PRO A 6 -2.263 3.083 -1.507 1.00 0.36 H new ATOM 0 HB2 PRO A 6 -1.876 4.539 -3.909 1.00 0.43 H new ATOM 0 HB3 PRO A 6 -0.692 3.414 -3.274 1.00 0.43 H new ATOM 0 HG2 PRO A 6 -2.718 3.011 -5.438 1.00 0.54 H new ATOM 0 HG3 PRO A 6 -1.085 2.386 -5.318 1.00 0.54 H new ATOM 0 HD2 PRO A 6 -3.244 0.822 -4.804 1.00 0.31 H new ATOM 0 HD3 PRO A 6 -1.727 0.589 -3.960 1.00 0.31 H new ATOM 90 N GLY A 7 -4.487 4.165 -1.258 1.00 0.82 N ATOM 91 CA GLY A 7 -5.548 5.127 -1.048 1.00 1.07 C ATOM 92 C GLY A 7 -4.993 6.515 -0.807 1.00 1.36 C ATOM 93 O GLY A 7 -4.680 7.241 -1.752 1.00 2.28 O ATOM 0 H GLY A 7 -4.287 3.566 -0.457 1.00 0.82 H new ATOM 0 HA2 GLY A 7 -6.205 5.142 -1.917 1.00 1.07 H new ATOM 0 HA3 GLY A 7 -6.154 4.822 -0.195 1.00 1.07 H new ATOM 97 N GLY A 8 -4.772 6.840 0.454 1.00 1.22 N ATOM 98 CA GLY A 8 -4.149 8.102 0.795 1.00 1.57 C ATOM 99 C GLY A 8 -3.120 7.941 1.893 1.00 1.36 C ATOM 100 O GLY A 8 -2.722 8.917 2.532 1.00 1.63 O ATOM 0 H GLY A 8 -5.013 6.252 1.252 1.00 1.22 H new ATOM 0 HA2 GLY A 8 -3.673 8.524 -0.090 1.00 1.57 H new ATOM 0 HA3 GLY A 8 -4.913 8.811 1.114 1.00 1.57 H new ATOM 104 N GLY A 9 -2.711 6.704 2.138 1.00 1.16 N ATOM 105 CA GLY A 9 -1.761 6.435 3.195 1.00 1.24 C ATOM 106 C GLY A 9 -0.581 5.613 2.723 1.00 1.04 C ATOM 107 O GLY A 9 -0.098 4.742 3.448 1.00 1.58 O ATOM 0 H GLY A 9 -3.022 5.881 1.622 1.00 1.16 H new ATOM 0 HA2 GLY A 9 -1.401 7.379 3.604 1.00 1.24 H new ATOM 0 HA3 GLY A 9 -2.265 5.908 4.006 1.00 1.24 H new ATOM 111 N GLY A 10 -0.157 5.836 1.489 1.00 0.67 N ATOM 112 CA GLY A 10 0.936 5.070 0.935 1.00 0.57 C ATOM 113 C GLY A 10 0.585 4.486 -0.412 1.00 0.46 C ATOM 114 O GLY A 10 -0.574 4.530 -0.825 1.00 0.55 O ATOM 0 H GLY A 10 -0.552 6.536 0.861 1.00 0.67 H new ATOM 0 HA2 GLY A 10 1.814 5.708 0.837 1.00 0.57 H new ATOM 0 HA3 GLY A 10 1.201 4.266 1.622 1.00 0.57 H new ATOM 118 N VAL A 11 1.574 3.926 -1.089 1.00 0.32 N ATOM 119 CA VAL A 11 1.360 3.323 -2.394 1.00 0.23 C ATOM 120 C VAL A 11 1.563 1.816 -2.298 1.00 0.18 C ATOM 121 O VAL A 11 2.161 1.337 -1.336 1.00 0.28 O ATOM 122 CB VAL A 11 2.321 3.907 -3.459 1.00 0.26 C ATOM 123 CG1 VAL A 11 1.849 3.575 -4.867 1.00 0.28 C ATOM 124 CG2 VAL A 11 2.474 5.410 -3.288 1.00 0.41 C ATOM 0 H VAL A 11 2.536 3.877 -0.755 1.00 0.32 H new ATOM 0 HA VAL A 11 0.339 3.546 -2.704 1.00 0.23 H new ATOM 0 HB VAL A 11 3.297 3.445 -3.312 1.00 0.26 H new ATOM 0 HG11 VAL A 11 2.543 3.998 -5.593 1.00 0.28 H new ATOM 0 HG12 VAL A 11 1.809 2.493 -4.992 1.00 0.28 H new ATOM 0 HG13 VAL A 11 0.856 3.996 -5.027 1.00 0.28 H new ATOM 0 HG21 VAL A 11 3.154 5.795 -4.048 1.00 0.41 H new ATOM 0 HG22 VAL A 11 1.501 5.889 -3.395 1.00 0.41 H new ATOM 0 HG23 VAL A 11 2.877 5.624 -2.298 1.00 0.41 H new ATOM 134 N CYS A 12 1.029 1.075 -3.261 1.00 0.15 N ATOM 135 CA CYS A 12 1.118 -0.381 -3.253 1.00 0.15 C ATOM 136 C CYS A 12 2.567 -0.851 -3.225 1.00 0.16 C ATOM 137 O CYS A 12 3.315 -0.658 -4.184 1.00 0.23 O ATOM 138 CB CYS A 12 0.431 -0.965 -4.481 1.00 0.17 C ATOM 139 SG CYS A 12 0.451 -2.771 -4.553 1.00 0.21 S ATOM 0 H CYS A 12 0.527 1.460 -4.061 1.00 0.15 H new ATOM 0 HA CYS A 12 0.618 -0.730 -2.350 1.00 0.15 H new ATOM 0 HB2 CYS A 12 -0.604 -0.623 -4.501 1.00 0.17 H new ATOM 0 HB3 CYS A 12 0.914 -0.572 -5.375 1.00 0.17 H new ATOM 0 HG CYS A 12 -0.158 -3.169 -5.630 1.00 0.21 H new ATOM 195 N GLU A 17 3.420 -0.742 4.523 1.00 0.37 N ATOM 196 CA GLU A 17 2.670 -1.955 4.277 1.00 0.51 C ATOM 197 C GLU A 17 3.611 -3.060 3.813 1.00 0.39 C ATOM 198 O GLU A 17 3.269 -4.242 3.838 1.00 0.46 O ATOM 199 CB GLU A 17 1.600 -1.689 3.217 1.00 0.70 C ATOM 200 CG GLU A 17 2.167 -1.292 1.862 1.00 0.93 C ATOM 201 CD GLU A 17 1.102 -0.796 0.906 1.00 1.00 C ATOM 202 OE1 GLU A 17 0.496 0.259 1.191 1.00 1.52 O ATOM 203 OE2 GLU A 17 0.880 -1.452 -0.135 1.00 1.26 O ATOM 0 HA GLU A 17 2.184 -2.275 5.199 1.00 0.51 H new ATOM 0 HB2 GLU A 17 0.989 -2.584 3.097 1.00 0.70 H new ATOM 0 HB3 GLU A 17 0.940 -0.897 3.571 1.00 0.70 H new ATOM 0 HG2 GLU A 17 2.917 -0.513 2.000 1.00 0.93 H new ATOM 0 HG3 GLU A 17 2.676 -2.149 1.420 1.00 0.93 H new ATOM 210 N CYS A 18 4.778 -2.657 3.335 1.00 0.24 N ATOM 211 CA CYS A 18 5.726 -3.590 2.758 1.00 0.16 C ATOM 212 C CYS A 18 7.122 -3.415 3.341 1.00 0.13 C ATOM 213 O CYS A 18 7.610 -4.286 4.063 1.00 0.22 O ATOM 214 CB CYS A 18 5.725 -3.405 1.245 1.00 0.22 C ATOM 215 SG CYS A 18 4.224 -4.032 0.485 1.00 0.35 S ATOM 0 H CYS A 18 5.090 -1.686 3.337 1.00 0.24 H new ATOM 0 HA CYS A 18 5.423 -4.608 3.003 1.00 0.16 H new ATOM 0 HB2 CYS A 18 5.834 -2.346 1.010 1.00 0.22 H new ATOM 0 HB3 CYS A 18 6.587 -3.917 0.818 1.00 0.22 H new ATOM 0 HG CYS A 18 4.278 -3.846 -0.800 1.00 0.35 H new ATOM 220 N ILE A 19 7.765 -2.300 3.021 1.00 0.12 N ATOM 221 CA ILE A 19 9.115 -2.042 3.490 1.00 0.16 C ATOM 222 C ILE A 19 9.109 -0.973 4.574 1.00 0.17 C ATOM 223 O ILE A 19 9.218 -1.280 5.760 1.00 0.26 O ATOM 224 CB ILE A 19 10.041 -1.596 2.335 1.00 0.24 C ATOM 225 CG1 ILE A 19 9.913 -2.562 1.154 1.00 0.33 C ATOM 226 CG2 ILE A 19 11.489 -1.535 2.805 1.00 0.31 C ATOM 227 CD1 ILE A 19 10.672 -2.120 -0.079 1.00 1.03 C ATOM 0 H ILE A 19 7.371 -1.561 2.438 1.00 0.12 H new ATOM 0 HA ILE A 19 9.499 -2.976 3.901 1.00 0.16 H new ATOM 0 HB ILE A 19 9.738 -0.600 2.013 1.00 0.24 H new ATOM 0 HG12 ILE A 19 10.274 -3.544 1.459 1.00 0.33 H new ATOM 0 HG13 ILE A 19 8.859 -2.674 0.900 1.00 0.33 H new ATOM 0 HG21 ILE A 19 12.127 -1.219 1.979 1.00 0.31 H new ATOM 0 HG22 ILE A 19 11.576 -0.821 3.624 1.00 0.31 H new ATOM 0 HG23 ILE A 19 11.802 -2.521 3.149 1.00 0.31 H new ATOM 0 HD11 ILE A 19 10.534 -2.854 -0.873 1.00 1.03 H new ATOM 0 HD12 ILE A 19 10.296 -1.152 -0.410 1.00 1.03 H new ATOM 0 HD13 ILE A 19 11.733 -2.036 0.157 1.00 1.03 H new