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 3:sc= 0.00523 USER MOD ----------------------------------------------------------------- ATOM 57 N LEU A 5 -3.442 -1.381 -2.076 1.00 0.18 N ATOM 58 CA LEU A 5 -4.378 -0.380 -2.563 1.00 0.26 C ATOM 59 C LEU A 5 -4.006 0.996 -2.053 1.00 0.30 C ATOM 60 O LEU A 5 -4.397 1.394 -0.959 1.00 0.44 O ATOM 61 CB LEU A 5 -5.808 -0.736 -2.166 1.00 0.37 C ATOM 62 CG LEU A 5 -6.412 -1.879 -2.974 1.00 0.45 C ATOM 63 CD1 LEU A 5 -7.815 -2.198 -2.487 1.00 0.55 C ATOM 64 CD2 LEU A 5 -6.421 -1.525 -4.452 1.00 0.66 C ATOM 0 HA LEU A 5 -4.322 -0.365 -3.651 1.00 0.26 H new ATOM 0 HB2 LEU A 5 -5.824 -1.004 -1.110 1.00 0.37 H new ATOM 0 HB3 LEU A 5 -6.436 0.147 -2.281 1.00 0.37 H new ATOM 0 HG LEU A 5 -5.798 -2.769 -2.834 1.00 0.45 H new ATOM 0 HD11 LEU A 5 -8.228 -3.016 -3.077 1.00 0.55 H new ATOM 0 HD12 LEU A 5 -7.778 -2.490 -1.437 1.00 0.55 H new ATOM 0 HD13 LEU A 5 -8.447 -1.317 -2.597 1.00 0.55 H new ATOM 0 HD21 LEU A 5 -6.854 -2.348 -5.021 1.00 0.66 H new ATOM 0 HD22 LEU A 5 -7.015 -0.624 -4.607 1.00 0.66 H new ATOM 0 HD23 LEU A 5 -5.400 -1.349 -4.790 1.00 0.66 H new ATOM 76 N PRO A 6 -3.181 1.702 -2.830 1.00 0.28 N ATOM 77 CA PRO A 6 -2.672 3.024 -2.479 1.00 0.36 C ATOM 78 C PRO A 6 -3.780 4.002 -2.118 1.00 0.54 C ATOM 79 O PRO A 6 -4.702 4.242 -2.903 1.00 0.73 O ATOM 80 CB PRO A 6 -1.943 3.494 -3.748 1.00 0.43 C ATOM 81 CG PRO A 6 -2.253 2.489 -4.803 1.00 0.54 C ATOM 82 CD PRO A 6 -2.630 1.228 -4.094 1.00 0.31 C ATOM 0 HA PRO A 6 -2.031 2.979 -1.598 1.00 0.36 H new ATOM 0 HB2 PRO A 6 -2.280 4.487 -4.045 1.00 0.43 H new ATOM 0 HB3 PRO A 6 -0.868 3.560 -3.577 1.00 0.43 H new ATOM 0 HG2 PRO A 6 -3.068 2.834 -5.439 1.00 0.54 H new ATOM 0 HG3 PRO A 6 -1.390 2.327 -5.449 1.00 0.54 H new ATOM 0 HD2 PRO A 6 -3.362 0.652 -4.660 1.00 0.31 H new ATOM 0 HD3 PRO A 6 -1.767 0.581 -3.938 1.00 0.31 H new ATOM 90 N GLY A 7 -3.663 4.581 -0.939 1.00 0.82 N ATOM 91 CA GLY A 7 -4.618 5.572 -0.501 1.00 1.07 C ATOM 92 C GLY A 7 -3.958 6.918 -0.305 1.00 1.36 C ATOM 93 O GLY A 7 -2.881 7.160 -0.849 1.00 2.28 O ATOM 0 H GLY A 7 -2.918 4.381 -0.272 1.00 0.82 H new ATOM 0 HA2 GLY A 7 -5.418 5.660 -1.236 1.00 1.07 H new ATOM 0 HA3 GLY A 7 -5.078 5.250 0.433 1.00 1.07 H new ATOM 97 N GLY A 8 -4.601 7.795 0.452 1.00 1.22 N ATOM 98 CA GLY A 8 -4.065 9.123 0.685 1.00 1.57 C ATOM 99 C GLY A 8 -2.785 9.112 1.500 1.00 1.36 C ATOM 100 O GLY A 8 -2.813 9.291 2.719 1.00 1.63 O ATOM 0 H GLY A 8 -5.492 7.609 0.913 1.00 1.22 H new ATOM 0 HA2 GLY A 8 -3.874 9.605 -0.274 1.00 1.57 H new ATOM 0 HA3 GLY A 8 -4.813 9.725 1.201 1.00 1.57 H new ATOM 104 N GLY A 9 -1.664 8.928 0.826 1.00 1.16 N ATOM 105 CA GLY A 9 -0.380 8.957 1.499 1.00 1.24 C ATOM 106 C GLY A 9 0.321 7.614 1.498 1.00 1.04 C ATOM 107 O GLY A 9 1.217 7.374 2.311 1.00 1.58 O ATOM 0 H GLY A 9 -1.617 8.758 -0.179 1.00 1.16 H new ATOM 0 HA2 GLY A 9 0.260 9.695 1.016 1.00 1.24 H new ATOM 0 HA3 GLY A 9 -0.523 9.285 2.529 1.00 1.24 H new ATOM 111 N GLY A 10 -0.027 6.762 0.548 1.00 0.67 N ATOM 112 CA GLY A 10 0.617 5.469 0.448 1.00 0.57 C ATOM 113 C GLY A 10 0.433 4.849 -0.919 1.00 0.46 C ATOM 114 O GLY A 10 -0.560 5.118 -1.591 1.00 0.55 O ATOM 0 H GLY A 10 -0.743 6.942 -0.156 1.00 0.67 H new ATOM 0 HA2 GLY A 10 1.681 5.577 0.657 1.00 0.57 H new ATOM 0 HA3 GLY A 10 0.209 4.801 1.207 1.00 0.57 H new ATOM 118 N VAL A 11 1.402 4.049 -1.344 1.00 0.32 N ATOM 119 CA VAL A 11 1.353 3.395 -2.647 1.00 0.23 C ATOM 120 C VAL A 11 1.576 1.895 -2.483 1.00 0.18 C ATOM 121 O VAL A 11 2.186 1.465 -1.506 1.00 0.28 O ATOM 122 CB VAL A 11 2.415 3.976 -3.611 1.00 0.26 C ATOM 123 CG1 VAL A 11 2.184 3.498 -5.035 1.00 0.28 C ATOM 124 CG2 VAL A 11 2.434 5.497 -3.560 1.00 0.41 C ATOM 0 H VAL A 11 2.239 3.836 -0.801 1.00 0.32 H new ATOM 0 HA VAL A 11 0.368 3.577 -3.077 1.00 0.23 H new ATOM 0 HB VAL A 11 3.388 3.612 -3.281 1.00 0.26 H new ATOM 0 HG11 VAL A 11 2.945 3.923 -5.689 1.00 0.28 H new ATOM 0 HG12 VAL A 11 2.243 2.410 -5.068 1.00 0.28 H new ATOM 0 HG13 VAL A 11 1.198 3.818 -5.371 1.00 0.28 H new ATOM 0 HG21 VAL A 11 3.190 5.875 -4.248 1.00 0.41 H new ATOM 0 HG22 VAL A 11 1.456 5.883 -3.848 1.00 0.41 H new ATOM 0 HG23 VAL A 11 2.669 5.824 -2.547 1.00 0.41 H new ATOM 134 N CYS A 12 1.045 1.106 -3.415 1.00 0.15 N ATOM 135 CA CYS A 12 1.140 -0.351 -3.347 1.00 0.15 C ATOM 136 C CYS A 12 2.588 -0.821 -3.270 1.00 0.16 C ATOM 137 O CYS A 12 3.357 -0.653 -4.217 1.00 0.23 O ATOM 138 CB CYS A 12 0.490 -0.986 -4.570 1.00 0.17 C ATOM 139 SG CYS A 12 0.531 -2.794 -4.548 1.00 0.21 S ATOM 0 H CYS A 12 0.542 1.454 -4.231 1.00 0.15 H new ATOM 0 HA CYS A 12 0.620 -0.659 -2.440 1.00 0.15 H new ATOM 0 HB2 CYS A 12 -0.546 -0.654 -4.635 1.00 0.17 H new ATOM 0 HB3 CYS A 12 0.996 -0.629 -5.467 1.00 0.17 H new ATOM 0 HG CYS A 12 -0.043 -3.254 -5.620 1.00 0.21 H new ATOM 195 N GLU A 17 3.359 -0.798 4.516 1.00 0.37 N ATOM 196 CA GLU A 17 2.612 -2.005 4.217 1.00 0.51 C ATOM 197 C GLU A 17 3.561 -3.107 3.759 1.00 0.39 C ATOM 198 O GLU A 17 3.193 -4.278 3.693 1.00 0.46 O ATOM 199 CB GLU A 17 1.574 -1.710 3.131 1.00 0.70 C ATOM 200 CG GLU A 17 2.121 -0.881 1.973 1.00 0.93 C ATOM 201 CD GLU A 17 1.082 -0.594 0.906 1.00 1.00 C ATOM 202 OE1 GLU A 17 0.821 -1.495 0.081 1.00 1.26 O ATOM 203 OE2 GLU A 17 0.538 0.533 0.881 1.00 1.52 O ATOM 0 HA GLU A 17 2.098 -2.343 5.117 1.00 0.51 H new ATOM 0 HB2 GLU A 17 1.189 -2.653 2.742 1.00 0.70 H new ATOM 0 HB3 GLU A 17 0.732 -1.182 3.579 1.00 0.70 H new ATOM 0 HG2 GLU A 17 2.507 0.062 2.359 1.00 0.93 H new ATOM 0 HG3 GLU A 17 2.961 -1.408 1.521 1.00 0.93 H new ATOM 210 N CYS A 18 4.749 -2.697 3.340 1.00 0.24 N ATOM 211 CA CYS A 18 5.708 -3.615 2.753 1.00 0.16 C ATOM 212 C CYS A 18 7.108 -3.416 3.327 1.00 0.13 C ATOM 213 O CYS A 18 7.643 -4.301 3.989 1.00 0.22 O ATOM 214 CB CYS A 18 5.691 -3.430 1.237 1.00 0.22 C ATOM 215 SG CYS A 18 4.157 -3.999 0.501 1.00 0.35 S ATOM 0 H CYS A 18 5.071 -1.731 3.397 1.00 0.24 H new ATOM 0 HA CYS A 18 5.424 -4.638 2.998 1.00 0.16 H new ATOM 0 HB2 CYS A 18 5.837 -2.376 1.000 1.00 0.22 H new ATOM 0 HB3 CYS A 18 6.527 -3.974 0.797 1.00 0.22 H new ATOM 0 HG CYS A 18 3.352 -4.408 1.437 1.00 0.35 H new ATOM 220 N ILE A 19 7.697 -2.248 3.097 1.00 0.12 N ATOM 221 CA ILE A 19 9.034 -1.982 3.599 1.00 0.16 C ATOM 222 C ILE A 19 9.014 -0.862 4.635 1.00 0.17 C ATOM 223 O ILE A 19 8.989 -1.127 5.837 1.00 0.26 O ATOM 224 CB ILE A 19 10.014 -1.627 2.455 1.00 0.24 C ATOM 225 CG1 ILE A 19 9.984 -2.716 1.375 1.00 0.33 C ATOM 226 CG2 ILE A 19 11.429 -1.459 2.996 1.00 0.31 C ATOM 227 CD1 ILE A 19 10.890 -2.437 0.192 1.00 1.03 C ATOM 0 H ILE A 19 7.275 -1.481 2.573 1.00 0.12 H new ATOM 0 HA ILE A 19 9.386 -2.897 4.075 1.00 0.16 H new ATOM 0 HB ILE A 19 9.700 -0.683 2.011 1.00 0.24 H new ATOM 0 HG12 ILE A 19 10.272 -3.666 1.824 1.00 0.33 H new ATOM 0 HG13 ILE A 19 8.961 -2.830 1.017 1.00 0.33 H new ATOM 0 HG21 ILE A 19 12.104 -1.210 2.177 1.00 0.31 H new ATOM 0 HG22 ILE A 19 11.443 -0.658 3.735 1.00 0.31 H new ATOM 0 HG23 ILE A 19 11.753 -2.389 3.463 1.00 0.31 H new ATOM 0 HD11 ILE A 19 10.812 -3.253 -0.527 1.00 1.03 H new ATOM 0 HD12 ILE A 19 10.589 -1.504 -0.284 1.00 1.03 H new ATOM 0 HD13 ILE A 19 11.921 -2.353 0.535 1.00 1.03 H new