USER MOD reduce.3.24.130724 H: found=0, std=0, add=54, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 54 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 Set 1.1: A 3 THR OG1 : rot -28:sc= 0.752 USER MOD Set 1.2: A 5 SER OG : rot -88:sc= 0.821 USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 10 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 32 N THR A 3 -1.708 -0.836 2.178 1.00 0.00 N ATOM 33 CA THR A 3 -2.698 0.142 2.614 1.00 0.00 C ATOM 34 C THR A 3 -3.150 1.015 1.448 1.00 0.00 C ATOM 35 O THR A 3 -2.437 1.159 0.455 1.00 0.00 O ATOM 36 CB THR A 3 -2.122 1.019 3.728 1.00 0.00 C ATOM 37 OG1 THR A 3 -1.034 1.788 3.249 1.00 0.00 O ATOM 38 CG2 THR A 3 -1.635 0.228 4.923 1.00 0.00 C ATOM 0 HA THR A 3 -3.563 -0.399 2.997 1.00 0.00 H new ATOM 0 HB THR A 3 -2.946 1.657 4.047 1.00 0.00 H new ATOM 0 HG1 THR A 3 -0.597 1.313 2.512 1.00 0.00 H new ATOM 0 HG21 THR A 3 -1.239 0.911 5.675 1.00 0.00 H new ATOM 0 HG22 THR A 3 -2.464 -0.338 5.347 1.00 0.00 H new ATOM 0 HG23 THR A 3 -0.850 -0.460 4.609 1.00 0.00 H new ATOM 46 N ALA A 4 -4.339 1.595 1.576 1.00 0.00 N ATOM 47 CA ALA A 4 -4.886 2.453 0.533 1.00 0.00 C ATOM 48 C ALA A 4 -4.298 3.858 0.618 1.00 0.00 C ATOM 49 O ALA A 4 -5.029 4.840 0.747 1.00 0.00 O ATOM 50 CB ALA A 4 -6.402 2.505 0.634 1.00 0.00 C ATOM 0 H ALA A 4 -4.942 1.486 2.392 1.00 0.00 H new ATOM 0 HA ALA A 4 -4.613 2.030 -0.434 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -6.797 3.150 -0.151 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -6.809 1.501 0.518 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -6.688 2.902 1.608 1.00 0.00 H new ATOM 56 N SER A 5 -2.974 3.945 0.545 1.00 0.00 N ATOM 57 CA SER A 5 -2.288 5.230 0.613 1.00 0.00 C ATOM 58 C SER A 5 -1.311 5.387 -0.547 1.00 0.00 C ATOM 59 O SER A 5 -0.945 4.410 -1.199 1.00 0.00 O ATOM 60 CB SER A 5 -1.545 5.365 1.943 1.00 0.00 C ATOM 61 OG SER A 5 -0.604 4.319 2.111 1.00 0.00 O ATOM 0 H SER A 5 -2.355 3.141 0.439 1.00 0.00 H new ATOM 0 HA SER A 5 -3.038 6.018 0.542 1.00 0.00 H new ATOM 0 HB2 SER A 5 -1.034 6.327 1.982 1.00 0.00 H new ATOM 0 HB3 SER A 5 -2.260 5.350 2.766 1.00 0.00 H new ATOM 0 HG SER A 5 -1.040 3.553 2.540 1.00 0.00 H new ATOM 67 N ILE A 6 -0.893 6.623 -0.799 1.00 0.00 N ATOM 68 CA ILE A 6 0.042 6.906 -1.881 1.00 0.00 C ATOM 69 C ILE A 6 1.356 7.467 -1.341 1.00 0.00 C ATOM 70 O ILE A 6 1.370 8.507 -0.684 1.00 0.00 O ATOM 71 CB ILE A 6 -0.552 7.909 -2.887 1.00 0.00 C ATOM 72 CG1 ILE A 6 -1.983 7.511 -3.255 1.00 0.00 C ATOM 73 CG2 ILE A 6 0.318 7.988 -4.132 1.00 0.00 C ATOM 74 CD1 ILE A 6 -3.016 8.546 -2.869 1.00 0.00 C ATOM 0 H ILE A 6 -1.187 7.444 -0.269 1.00 0.00 H new ATOM 0 HA ILE A 6 0.233 5.960 -2.388 1.00 0.00 H new ATOM 0 HB ILE A 6 -0.578 8.894 -2.422 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -2.038 7.337 -4.330 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -2.226 6.567 -2.767 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -0.115 8.701 -4.834 1.00 0.00 H new ATOM 0 HG22 ILE A 6 1.321 8.314 -3.855 1.00 0.00 H new ATOM 0 HG23 ILE A 6 0.373 7.005 -4.601 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -4.007 8.197 -3.160 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -2.989 8.703 -1.791 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -2.798 9.485 -3.378 1.00 0.00 H new ATOM 86 N PRO A 7 2.481 6.783 -1.609 1.00 0.00 N ATOM 87 CA PRO A 7 2.497 5.541 -2.387 1.00 0.00 C ATOM 88 C PRO A 7 2.029 4.340 -1.571 1.00 0.00 C ATOM 89 O PRO A 7 2.174 4.312 -0.349 1.00 0.00 O ATOM 90 CB PRO A 7 3.970 5.391 -2.763 1.00 0.00 C ATOM 91 CG PRO A 7 4.708 6.046 -1.648 1.00 0.00 C ATOM 92 CD PRO A 7 3.833 7.175 -1.169 1.00 0.00 C ATOM 0 HA PRO A 7 1.822 5.581 -3.242 1.00 0.00 H new ATOM 0 HB2 PRO A 7 4.250 4.342 -2.862 1.00 0.00 H new ATOM 0 HB3 PRO A 7 4.187 5.870 -3.718 1.00 0.00 H new ATOM 0 HG2 PRO A 7 4.905 5.338 -0.843 1.00 0.00 H new ATOM 0 HG3 PRO A 7 5.674 6.420 -1.987 1.00 0.00 H new ATOM 0 HD2 PRO A 7 3.884 7.289 -0.086 1.00 0.00 H new ATOM 0 HD3 PRO A 7 4.135 8.128 -1.604 1.00 0.00 H new ATOM 100 N PRO A 8 1.462 3.327 -2.243 1.00 0.00 N ATOM 101 CA PRO A 8 0.970 2.114 -1.582 1.00 0.00 C ATOM 102 C PRO A 8 2.056 1.423 -0.765 1.00 0.00 C ATOM 103 O PRO A 8 3.155 1.171 -1.263 1.00 0.00 O ATOM 104 CB PRO A 8 0.529 1.222 -2.747 1.00 0.00 C ATOM 105 CG PRO A 8 0.279 2.161 -3.877 1.00 0.00 C ATOM 106 CD PRO A 8 1.258 3.287 -3.700 1.00 0.00 C ATOM 0 HA PRO A 8 0.172 2.333 -0.873 1.00 0.00 H new ATOM 0 HB2 PRO A 8 1.300 0.495 -3.001 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -0.370 0.659 -2.495 1.00 0.00 H new ATOM 0 HG2 PRO A 8 0.424 1.665 -4.837 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -0.747 2.529 -3.860 1.00 0.00 H new ATOM 0 HD2 PRO A 8 2.190 3.098 -4.232 1.00 0.00 H new ATOM 0 HD3 PRO A 8 0.861 4.229 -4.077 1.00 0.00 H new ATOM 114 N GLN A 9 1.745 1.120 0.490 1.00 0.00 N ATOM 115 CA GLN A 9 2.697 0.459 1.375 1.00 0.00 C ATOM 116 C GLN A 9 2.069 -0.764 2.036 1.00 0.00 C ATOM 117 O GLN A 9 0.846 -0.873 2.128 1.00 0.00 O ATOM 118 CB GLN A 9 3.191 1.433 2.447 1.00 0.00 C ATOM 119 CG GLN A 9 4.702 1.435 2.616 1.00 0.00 C ATOM 120 CD GLN A 9 5.213 2.704 3.271 1.00 0.00 C ATOM 121 OE1 GLN A 9 5.610 3.650 2.592 1.00 0.00 O ATOM 122 NE2 GLN A 9 5.205 2.729 4.599 1.00 0.00 N ATOM 0 H GLN A 9 0.841 1.321 0.918 1.00 0.00 H new ATOM 0 HA GLN A 9 3.544 0.130 0.773 1.00 0.00 H new ATOM 0 HB2 GLN A 9 2.861 2.440 2.191 1.00 0.00 H new ATOM 0 HB3 GLN A 9 2.727 1.178 3.400 1.00 0.00 H new ATOM 0 HG2 GLN A 9 4.998 0.575 3.217 1.00 0.00 H new ATOM 0 HG3 GLN A 9 5.173 1.319 1.640 1.00 0.00 H new ATOM 0 HE21 GLN A 9 4.867 1.921 5.122 1.00 0.00 H new ATOM 0 HE22 GLN A 9 5.537 3.556 5.096 1.00 0.00 H new ATOM 131 N CYS A 10 2.914 -1.682 2.493 1.00 0.00 N ATOM 132 CA CYS A 10 2.443 -2.898 3.146 1.00 0.00 C ATOM 133 C CYS A 10 3.063 -3.045 4.531 1.00 0.00 C ATOM 134 O CYS A 10 4.210 -2.658 4.754 1.00 0.00 O ATOM 135 CB CYS A 10 2.778 -4.122 2.293 1.00 0.00 C ATOM 136 SG CYS A 10 1.564 -4.467 0.978 1.00 0.00 S ATOM 0 H CYS A 10 3.929 -1.607 2.423 1.00 0.00 H new ATOM 0 HA CYS A 10 1.361 -2.826 3.257 1.00 0.00 H new ATOM 0 HB2 CYS A 10 3.758 -3.978 1.839 1.00 0.00 H new ATOM 0 HB3 CYS A 10 2.852 -4.995 2.942 1.00 0.00 H new ATOM 0 HG CYS A 10 1.935 -5.519 0.310 1.00 0.00 H new