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 90:sc= 0.00635 USER MOD ----------------------------------------------------------------- ATOM 57 N LEU A 5 -3.430 -1.131 -2.037 1.00 0.18 N ATOM 58 CA LEU A 5 -4.363 -0.062 -2.358 1.00 0.26 C ATOM 59 C LEU A 5 -3.945 1.255 -1.726 1.00 0.30 C ATOM 60 O LEU A 5 -4.153 1.479 -0.532 1.00 0.44 O ATOM 61 CB LEU A 5 -5.778 -0.437 -1.927 1.00 0.37 C ATOM 62 CG LEU A 5 -6.518 -1.345 -2.908 1.00 0.45 C ATOM 63 CD1 LEU A 5 -7.749 -1.948 -2.255 1.00 0.55 C ATOM 64 CD2 LEU A 5 -6.909 -0.572 -4.157 1.00 0.66 C ATOM 0 HA LEU A 5 -4.350 0.072 -3.440 1.00 0.26 H new ATOM 0 HB2 LEU A 5 -5.730 -0.933 -0.958 1.00 0.37 H new ATOM 0 HB3 LEU A 5 -6.357 0.476 -1.789 1.00 0.37 H new ATOM 0 HG LEU A 5 -5.848 -2.155 -3.196 1.00 0.45 H new ATOM 0 HD11 LEU A 5 -8.262 -2.591 -2.970 1.00 0.55 H new ATOM 0 HD12 LEU A 5 -7.450 -2.536 -1.388 1.00 0.55 H new ATOM 0 HD13 LEU A 5 -8.421 -1.150 -1.938 1.00 0.55 H new ATOM 0 HD21 LEU A 5 -7.435 -1.234 -4.845 1.00 0.66 H new ATOM 0 HD22 LEU A 5 -7.560 0.258 -3.882 1.00 0.66 H new ATOM 0 HD23 LEU A 5 -6.012 -0.185 -4.641 1.00 0.66 H new ATOM 76 N PRO A 6 -3.304 2.117 -2.530 1.00 0.28 N ATOM 77 CA PRO A 6 -2.840 3.439 -2.103 1.00 0.36 C ATOM 78 C PRO A 6 -3.940 4.249 -1.426 1.00 0.54 C ATOM 79 O PRO A 6 -4.854 4.751 -2.083 1.00 0.73 O ATOM 80 CB PRO A 6 -2.419 4.117 -3.403 1.00 0.43 C ATOM 81 CG PRO A 6 -2.127 3.008 -4.351 1.00 0.54 C ATOM 82 CD PRO A 6 -2.984 1.843 -3.936 1.00 0.31 C ATOM 0 HA PRO A 6 -2.039 3.362 -1.368 1.00 0.36 H new ATOM 0 HB2 PRO A 6 -3.211 4.761 -3.784 1.00 0.43 H new ATOM 0 HB3 PRO A 6 -1.542 4.746 -3.252 1.00 0.43 H new ATOM 0 HG2 PRO A 6 -2.350 3.306 -5.375 1.00 0.54 H new ATOM 0 HG3 PRO A 6 -1.071 2.741 -4.320 1.00 0.54 H new ATOM 0 HD2 PRO A 6 -3.886 1.775 -4.544 1.00 0.31 H new ATOM 0 HD3 PRO A 6 -2.453 0.898 -4.047 1.00 0.31 H new ATOM 90 N GLY A 7 -3.876 4.309 -0.111 1.00 0.82 N ATOM 91 CA GLY A 7 -4.882 5.009 0.658 1.00 1.07 C ATOM 92 C GLY A 7 -4.639 4.883 2.144 1.00 1.36 C ATOM 93 O GLY A 7 -4.762 3.796 2.706 1.00 2.28 O ATOM 0 H GLY A 7 -3.137 3.881 0.447 1.00 0.82 H new ATOM 0 HA2 GLY A 7 -4.886 6.062 0.378 1.00 1.07 H new ATOM 0 HA3 GLY A 7 -5.867 4.611 0.416 1.00 1.07 H new ATOM 97 N GLY A 8 -4.226 5.974 2.773 1.00 1.22 N ATOM 98 CA GLY A 8 -3.944 5.941 4.193 1.00 1.57 C ATOM 99 C GLY A 8 -2.518 6.338 4.510 1.00 1.36 C ATOM 100 O GLY A 8 -2.149 6.490 5.675 1.00 1.63 O ATOM 0 H GLY A 8 -4.081 6.880 2.326 1.00 1.22 H new ATOM 0 HA2 GLY A 8 -4.628 6.612 4.712 1.00 1.57 H new ATOM 0 HA3 GLY A 8 -4.132 4.937 4.574 1.00 1.57 H new ATOM 104 N GLY A 9 -1.703 6.473 3.473 1.00 1.16 N ATOM 105 CA GLY A 9 -0.311 6.816 3.668 1.00 1.24 C ATOM 106 C GLY A 9 0.613 5.759 3.102 1.00 1.04 C ATOM 107 O GLY A 9 1.565 5.335 3.757 1.00 1.58 O ATOM 0 H GLY A 9 -1.982 6.351 2.500 1.00 1.16 H new ATOM 0 HA2 GLY A 9 -0.103 7.774 3.192 1.00 1.24 H new ATOM 0 HA3 GLY A 9 -0.113 6.940 4.733 1.00 1.24 H new ATOM 111 N GLY A 10 0.305 5.295 1.903 1.00 0.67 N ATOM 112 CA GLY A 10 1.110 4.262 1.291 1.00 0.57 C ATOM 113 C GLY A 10 0.668 3.935 -0.114 1.00 0.46 C ATOM 114 O GLY A 10 -0.520 3.992 -0.428 1.00 0.55 O ATOM 0 H GLY A 10 -0.486 5.614 1.344 1.00 0.67 H new ATOM 0 HA2 GLY A 10 2.152 4.581 1.275 1.00 0.57 H new ATOM 0 HA3 GLY A 10 1.062 3.360 1.902 1.00 0.57 H new ATOM 118 N VAL A 11 1.618 3.520 -0.933 1.00 0.32 N ATOM 119 CA VAL A 11 1.346 3.091 -2.295 1.00 0.23 C ATOM 120 C VAL A 11 1.558 1.584 -2.369 1.00 0.18 C ATOM 121 O VAL A 11 2.021 0.989 -1.399 1.00 0.28 O ATOM 122 CB VAL A 11 2.275 3.810 -3.304 1.00 0.26 C ATOM 123 CG1 VAL A 11 1.709 3.759 -4.712 1.00 0.28 C ATOM 124 CG2 VAL A 11 2.525 5.250 -2.886 1.00 0.41 C ATOM 0 H VAL A 11 2.603 3.471 -0.672 1.00 0.32 H new ATOM 0 HA VAL A 11 0.319 3.346 -2.558 1.00 0.23 H new ATOM 0 HB VAL A 11 3.228 3.280 -3.303 1.00 0.26 H new ATOM 0 HG11 VAL A 11 2.386 4.273 -5.395 1.00 0.28 H new ATOM 0 HG12 VAL A 11 1.600 2.720 -5.023 1.00 0.28 H new ATOM 0 HG13 VAL A 11 0.735 4.248 -4.730 1.00 0.28 H new ATOM 0 HG21 VAL A 11 3.180 5.731 -3.612 1.00 0.41 H new ATOM 0 HG22 VAL A 11 1.577 5.786 -2.842 1.00 0.41 H new ATOM 0 HG23 VAL A 11 2.997 5.267 -1.904 1.00 0.41 H new ATOM 134 N CYS A 12 1.112 0.949 -3.443 1.00 0.15 N ATOM 135 CA CYS A 12 1.167 -0.505 -3.545 1.00 0.15 C ATOM 136 C CYS A 12 2.601 -1.032 -3.437 1.00 0.16 C ATOM 137 O CYS A 12 3.357 -1.025 -4.409 1.00 0.23 O ATOM 138 CB CYS A 12 0.551 -0.970 -4.856 1.00 0.17 C ATOM 139 SG CYS A 12 0.332 -2.756 -4.950 1.00 0.21 S ATOM 0 H CYS A 12 0.708 1.415 -4.256 1.00 0.15 H new ATOM 0 HA CYS A 12 0.595 -0.907 -2.709 1.00 0.15 H new ATOM 0 HB2 CYS A 12 -0.417 -0.485 -4.986 1.00 0.17 H new ATOM 0 HB3 CYS A 12 1.184 -0.645 -5.682 1.00 0.17 H new ATOM 0 HG CYS A 12 -0.199 -3.068 -6.095 1.00 0.21 H new ATOM 195 N GLU A 17 3.573 -0.968 5.199 1.00 0.37 N ATOM 196 CA GLU A 17 2.949 -2.277 5.164 1.00 0.51 C ATOM 197 C GLU A 17 3.811 -3.259 4.378 1.00 0.39 C ATOM 198 O GLU A 17 3.637 -4.475 4.476 1.00 0.46 O ATOM 199 CB GLU A 17 1.539 -2.183 4.567 1.00 0.70 C ATOM 200 CG GLU A 17 1.480 -1.958 3.058 1.00 0.93 C ATOM 201 CD GLU A 17 2.172 -0.691 2.597 1.00 1.00 C ATOM 202 OE1 GLU A 17 1.953 0.375 3.216 1.00 1.52 O ATOM 203 OE2 GLU A 17 2.912 -0.750 1.600 1.00 1.26 O ATOM 0 HA GLU A 17 2.860 -2.648 6.185 1.00 0.51 H new ATOM 0 HB2 GLU A 17 1.002 -3.102 4.801 1.00 0.70 H new ATOM 0 HB3 GLU A 17 1.008 -1.369 5.060 1.00 0.70 H new ATOM 0 HG2 GLU A 17 1.935 -2.812 2.556 1.00 0.93 H new ATOM 0 HG3 GLU A 17 0.436 -1.924 2.746 1.00 0.93 H new ATOM 210 N CYS A 18 4.796 -2.730 3.667 1.00 0.24 N ATOM 211 CA CYS A 18 5.732 -3.553 2.920 1.00 0.16 C ATOM 212 C CYS A 18 7.156 -3.345 3.431 1.00 0.13 C ATOM 213 O CYS A 18 7.680 -4.176 4.173 1.00 0.22 O ATOM 214 CB CYS A 18 5.619 -3.241 1.431 1.00 0.22 C ATOM 215 SG CYS A 18 4.095 -3.860 0.701 1.00 0.35 S ATOM 0 H CYS A 18 4.967 -1.727 3.593 1.00 0.24 H new ATOM 0 HA CYS A 18 5.484 -4.604 3.068 1.00 0.16 H new ATOM 0 HB2 CYS A 18 5.674 -2.162 1.286 1.00 0.22 H new ATOM 0 HB3 CYS A 18 6.470 -3.677 0.908 1.00 0.22 H new ATOM 0 HG CYS A 18 3.172 -2.949 0.786 1.00 0.35 H new ATOM 220 N ILE A 19 7.752 -2.206 3.107 1.00 0.12 N ATOM 221 CA ILE A 19 9.079 -1.874 3.608 1.00 0.16 C ATOM 222 C ILE A 19 8.998 -0.663 4.531 1.00 0.17 C ATOM 223 O ILE A 19 8.911 -0.803 5.754 1.00 0.26 O ATOM 224 CB ILE A 19 10.080 -1.580 2.464 1.00 0.24 C ATOM 225 CG1 ILE A 19 10.109 -2.738 1.463 1.00 0.33 C ATOM 226 CG2 ILE A 19 11.476 -1.333 3.026 1.00 0.31 C ATOM 227 CD1 ILE A 19 11.021 -2.494 0.277 1.00 1.03 C ATOM 0 H ILE A 19 7.339 -1.497 2.501 1.00 0.12 H new ATOM 0 HA ILE A 19 9.444 -2.743 4.156 1.00 0.16 H new ATOM 0 HB ILE A 19 9.750 -0.681 1.944 1.00 0.24 H new ATOM 0 HG12 ILE A 19 10.431 -3.644 1.977 1.00 0.33 H new ATOM 0 HG13 ILE A 19 9.097 -2.919 1.101 1.00 0.33 H new ATOM 0 HG21 ILE A 19 12.167 -1.128 2.208 1.00 0.31 H new ATOM 0 HG22 ILE A 19 11.450 -0.478 3.702 1.00 0.31 H new ATOM 0 HG23 ILE A 19 11.811 -2.216 3.570 1.00 0.31 H new ATOM 0 HD11 ILE A 19 10.990 -3.356 -0.389 1.00 1.03 H new ATOM 0 HD12 ILE A 19 10.688 -1.607 -0.262 1.00 1.03 H new ATOM 0 HD13 ILE A 19 12.042 -2.343 0.628 1.00 1.03 H new