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= -1.92! USER MOD ----------------------------------------------------------------- ATOM 57 N LEU A 5 -3.482 -1.227 -2.230 1.00 0.18 N ATOM 58 CA LEU A 5 -4.367 -0.144 -2.628 1.00 0.26 C ATOM 59 C LEU A 5 -3.924 1.182 -2.032 1.00 0.30 C ATOM 60 O LEU A 5 -4.304 1.542 -0.918 1.00 0.44 O ATOM 61 CB LEU A 5 -5.805 -0.459 -2.235 1.00 0.37 C ATOM 62 CG LEU A 5 -6.425 -1.597 -3.034 1.00 0.45 C ATOM 63 CD1 LEU A 5 -7.799 -1.947 -2.488 1.00 0.55 C ATOM 64 CD2 LEU A 5 -6.502 -1.218 -4.505 1.00 0.66 C ATOM 0 HA LEU A 5 -4.316 -0.051 -3.713 1.00 0.26 H new ATOM 0 HB2 LEU A 5 -5.835 -0.713 -1.175 1.00 0.37 H new ATOM 0 HB3 LEU A 5 -6.412 0.437 -2.365 1.00 0.37 H new ATOM 0 HG LEU A 5 -5.794 -2.480 -2.938 1.00 0.45 H new ATOM 0 HD11 LEU A 5 -8.226 -2.762 -3.072 1.00 0.55 H new ATOM 0 HD12 LEU A 5 -7.709 -2.255 -1.446 1.00 0.55 H new ATOM 0 HD13 LEU A 5 -8.449 -1.075 -2.553 1.00 0.55 H new ATOM 0 HD21 LEU A 5 -6.947 -2.038 -5.069 1.00 0.66 H new ATOM 0 HD22 LEU A 5 -7.116 -0.324 -4.619 1.00 0.66 H new ATOM 0 HD23 LEU A 5 -5.499 -1.020 -4.883 1.00 0.66 H new ATOM 76 N PRO A 6 -3.104 1.916 -2.791 1.00 0.28 N ATOM 77 CA PRO A 6 -2.580 3.228 -2.394 1.00 0.36 C ATOM 78 C PRO A 6 -3.690 4.256 -2.180 1.00 0.54 C ATOM 79 O PRO A 6 -4.148 4.899 -3.129 1.00 0.73 O ATOM 80 CB PRO A 6 -1.694 3.639 -3.576 1.00 0.43 C ATOM 81 CG PRO A 6 -2.128 2.786 -4.719 1.00 0.54 C ATOM 82 CD PRO A 6 -2.635 1.510 -4.121 1.00 0.31 C ATOM 0 HA PRO A 6 -2.047 3.179 -1.444 1.00 0.36 H new ATOM 0 HB2 PRO A 6 -1.816 4.697 -3.808 1.00 0.43 H new ATOM 0 HB3 PRO A 6 -0.640 3.482 -3.348 1.00 0.43 H new ATOM 0 HG2 PRO A 6 -2.907 3.280 -5.299 1.00 0.54 H new ATOM 0 HG3 PRO A 6 -1.298 2.594 -5.399 1.00 0.54 H new ATOM 0 HD2 PRO A 6 -3.440 1.080 -4.716 1.00 0.31 H new ATOM 0 HD3 PRO A 6 -1.849 0.757 -4.057 1.00 0.31 H new ATOM 90 N GLY A 7 -4.168 4.351 -0.950 1.00 0.82 N ATOM 91 CA GLY A 7 -5.261 5.248 -0.649 1.00 1.07 C ATOM 92 C GLY A 7 -5.012 6.069 0.597 1.00 1.36 C ATOM 93 O GLY A 7 -5.458 5.700 1.686 1.00 2.28 O ATOM 0 H GLY A 7 -3.817 3.821 -0.153 1.00 0.82 H new ATOM 0 HA2 GLY A 7 -5.421 5.917 -1.495 1.00 1.07 H new ATOM 0 HA3 GLY A 7 -6.176 4.670 -0.522 1.00 1.07 H new ATOM 97 N GLY A 8 -4.344 7.202 0.430 1.00 1.22 N ATOM 98 CA GLY A 8 -4.095 8.096 1.546 1.00 1.57 C ATOM 99 C GLY A 8 -3.208 7.483 2.612 1.00 1.36 C ATOM 100 O GLY A 8 -3.421 7.702 3.807 1.00 1.63 O ATOM 0 H GLY A 8 -3.968 7.520 -0.463 1.00 1.22 H new ATOM 0 HA2 GLY A 8 -3.630 9.009 1.175 1.00 1.57 H new ATOM 0 HA3 GLY A 8 -5.047 8.382 1.994 1.00 1.57 H new ATOM 104 N GLY A 9 -2.209 6.721 2.190 1.00 1.16 N ATOM 105 CA GLY A 9 -1.310 6.102 3.141 1.00 1.24 C ATOM 106 C GLY A 9 -0.132 5.409 2.487 1.00 1.04 C ATOM 107 O GLY A 9 0.459 4.500 3.070 1.00 1.58 O ATOM 0 H GLY A 9 -2.006 6.521 1.211 1.00 1.16 H new ATOM 0 HA2 GLY A 9 -0.940 6.862 3.829 1.00 1.24 H new ATOM 0 HA3 GLY A 9 -1.865 5.377 3.736 1.00 1.24 H new ATOM 111 N GLY A 10 0.223 5.836 1.288 1.00 0.67 N ATOM 112 CA GLY A 10 1.343 5.246 0.599 1.00 0.57 C ATOM 113 C GLY A 10 0.939 4.707 -0.749 1.00 0.46 C ATOM 114 O GLY A 10 -0.133 5.038 -1.255 1.00 0.55 O ATOM 0 H GLY A 10 -0.248 6.584 0.779 1.00 0.67 H new ATOM 0 HA2 GLY A 10 2.128 5.991 0.474 1.00 0.57 H new ATOM 0 HA3 GLY A 10 1.761 4.441 1.204 1.00 0.57 H new ATOM 118 N VAL A 11 1.767 3.850 -1.315 1.00 0.32 N ATOM 119 CA VAL A 11 1.469 3.248 -2.603 1.00 0.23 C ATOM 120 C VAL A 11 1.528 1.723 -2.478 1.00 0.18 C ATOM 121 O VAL A 11 1.890 1.207 -1.421 1.00 0.28 O ATOM 122 CB VAL A 11 2.450 3.741 -3.700 1.00 0.26 C ATOM 123 CG1 VAL A 11 1.931 3.423 -5.094 1.00 0.28 C ATOM 124 CG2 VAL A 11 2.712 5.235 -3.563 1.00 0.41 C ATOM 0 H VAL A 11 2.652 3.554 -0.904 1.00 0.32 H new ATOM 0 HA VAL A 11 0.466 3.550 -2.903 1.00 0.23 H new ATOM 0 HB VAL A 11 3.390 3.208 -3.560 1.00 0.26 H new ATOM 0 HG11 VAL A 11 2.642 3.782 -5.838 1.00 0.28 H new ATOM 0 HG12 VAL A 11 1.809 2.345 -5.200 1.00 0.28 H new ATOM 0 HG13 VAL A 11 0.970 3.914 -5.245 1.00 0.28 H new ATOM 0 HG21 VAL A 11 3.402 5.556 -4.343 1.00 0.41 H new ATOM 0 HG22 VAL A 11 1.773 5.780 -3.662 1.00 0.41 H new ATOM 0 HG23 VAL A 11 3.148 5.440 -2.585 1.00 0.41 H new ATOM 134 N CYS A 12 1.114 1.008 -3.522 1.00 0.15 N ATOM 135 CA CYS A 12 1.078 -0.452 -3.496 1.00 0.15 C ATOM 136 C CYS A 12 2.467 -1.049 -3.273 1.00 0.16 C ATOM 137 O CYS A 12 3.248 -1.207 -4.213 1.00 0.23 O ATOM 138 CB CYS A 12 0.502 -0.996 -4.801 1.00 0.17 C ATOM 139 SG CYS A 12 0.416 -2.796 -4.859 1.00 0.21 S ATOM 0 H CYS A 12 0.797 1.419 -4.400 1.00 0.15 H new ATOM 0 HA CYS A 12 0.439 -0.742 -2.662 1.00 0.15 H new ATOM 0 HB2 CYS A 12 -0.499 -0.588 -4.944 1.00 0.17 H new ATOM 0 HB3 CYS A 12 1.112 -0.643 -5.632 1.00 0.17 H new ATOM 0 HG CYS A 12 -0.086 -3.170 -5.998 1.00 0.21 H new ATOM 195 N GLU A 17 3.568 -0.990 5.110 1.00 0.37 N ATOM 196 CA GLU A 17 2.922 -2.287 5.083 1.00 0.51 C ATOM 197 C GLU A 17 3.842 -3.312 4.433 1.00 0.39 C ATOM 198 O GLU A 17 3.603 -4.519 4.503 1.00 0.46 O ATOM 199 CB GLU A 17 1.585 -2.213 4.328 1.00 0.70 C ATOM 200 CG GLU A 17 1.706 -2.178 2.806 1.00 0.93 C ATOM 201 CD GLU A 17 2.010 -0.801 2.249 1.00 1.00 C ATOM 202 OE1 GLU A 17 3.032 -0.208 2.637 1.00 1.52 O ATOM 203 OE2 GLU A 17 1.217 -0.307 1.421 1.00 1.26 O ATOM 0 HA GLU A 17 2.717 -2.595 6.108 1.00 0.51 H new ATOM 0 HB2 GLU A 17 0.977 -3.073 4.610 1.00 0.70 H new ATOM 0 HB3 GLU A 17 1.048 -1.323 4.656 1.00 0.70 H new ATOM 0 HG2 GLU A 17 2.493 -2.867 2.497 1.00 0.93 H new ATOM 0 HG3 GLU A 17 0.776 -2.540 2.368 1.00 0.93 H new ATOM 210 N CYS A 18 4.884 -2.813 3.785 1.00 0.24 N ATOM 211 CA CYS A 18 5.832 -3.663 3.086 1.00 0.16 C ATOM 212 C CYS A 18 7.263 -3.384 3.538 1.00 0.13 C ATOM 213 O CYS A 18 7.863 -4.190 4.250 1.00 0.22 O ATOM 214 CB CYS A 18 5.690 -3.449 1.583 1.00 0.22 C ATOM 215 SG CYS A 18 4.103 -3.992 0.928 1.00 0.35 S ATOM 0 H CYS A 18 5.094 -1.816 3.730 1.00 0.24 H new ATOM 0 HA CYS A 18 5.612 -4.704 3.325 1.00 0.16 H new ATOM 0 HB2 CYS A 18 5.823 -2.390 1.360 1.00 0.22 H new ATOM 0 HB3 CYS A 18 6.489 -3.985 1.070 1.00 0.22 H new ATOM 0 HG CYS A 18 4.064 -3.773 -0.353 1.00 0.35 H new ATOM 220 N ILE A 19 7.811 -2.248 3.128 1.00 0.12 N ATOM 221 CA ILE A 19 9.187 -1.907 3.468 1.00 0.16 C ATOM 222 C ILE A 19 9.236 -0.752 4.460 1.00 0.17 C ATOM 223 O ILE A 19 9.439 -0.961 5.657 1.00 0.26 O ATOM 224 CB ILE A 19 10.010 -1.541 2.208 1.00 0.24 C ATOM 225 CG1 ILE A 19 9.941 -2.669 1.175 1.00 0.33 C ATOM 226 CG2 ILE A 19 11.460 -1.253 2.578 1.00 0.31 C ATOM 227 CD1 ILE A 19 10.482 -3.988 1.681 1.00 1.03 C ATOM 0 H ILE A 19 7.328 -1.550 2.563 1.00 0.12 H new ATOM 0 HA ILE A 19 9.629 -2.791 3.928 1.00 0.16 H new ATOM 0 HB ILE A 19 9.579 -0.641 1.770 1.00 0.24 H new ATOM 0 HG12 ILE A 19 8.904 -2.805 0.867 1.00 0.33 H new ATOM 0 HG13 ILE A 19 10.501 -2.373 0.288 1.00 0.33 H new ATOM 0 HG21 ILE A 19 12.021 -0.998 1.679 1.00 0.31 H new ATOM 0 HG22 ILE A 19 11.498 -0.419 3.278 1.00 0.31 H new ATOM 0 HG23 ILE A 19 11.899 -2.136 3.042 1.00 0.31 H new ATOM 0 HD11 ILE A 19 10.401 -4.740 0.896 1.00 1.03 H new ATOM 0 HD12 ILE A 19 11.528 -3.868 1.962 1.00 1.03 H new ATOM 0 HD13 ILE A 19 9.907 -4.308 2.550 1.00 1.03 H new