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 180:sc= 0.661 USER MOD Set 1.2: A 5 SER OG : rot -98:sc= 0.753 USER MOD Single : A 9 GLN : amide:sc= 0 K(o=0,f=-0.88) USER MOD Single : A 10 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 32 N THR A 3 -1.693 -0.807 2.185 1.00 0.00 N ATOM 33 CA THR A 3 -2.671 0.176 2.637 1.00 0.00 C ATOM 34 C THR A 3 -3.087 1.098 1.494 1.00 0.00 C ATOM 35 O THR A 3 -2.303 1.366 0.583 1.00 0.00 O ATOM 36 CB THR A 3 -2.100 1.001 3.790 1.00 0.00 C ATOM 37 OG1 THR A 3 -1.062 1.850 3.333 1.00 0.00 O ATOM 38 CG2 THR A 3 -1.541 0.154 4.912 1.00 0.00 C ATOM 0 HA THR A 3 -3.553 -0.361 2.985 1.00 0.00 H new ATOM 0 HB THR A 3 -2.940 1.578 4.177 1.00 0.00 H new ATOM 0 HG1 THR A 3 -0.710 2.371 4.085 1.00 0.00 H new ATOM 0 HG21 THR A 3 -1.152 0.802 5.698 1.00 0.00 H new ATOM 0 HG22 THR A 3 -2.331 -0.477 5.320 1.00 0.00 H new ATOM 0 HG23 THR A 3 -0.737 -0.474 4.528 1.00 0.00 H new ATOM 46 N ALA A 4 -4.324 1.579 1.550 1.00 0.00 N ATOM 47 CA ALA A 4 -4.845 2.471 0.520 1.00 0.00 C ATOM 48 C ALA A 4 -4.197 3.849 0.608 1.00 0.00 C ATOM 49 O ALA A 4 -4.884 4.859 0.755 1.00 0.00 O ATOM 50 CB ALA A 4 -6.356 2.588 0.640 1.00 0.00 C ATOM 0 H ALA A 4 -4.985 1.366 2.297 1.00 0.00 H new ATOM 0 HA ALA A 4 -4.600 2.045 -0.453 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -6.732 3.257 -0.135 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -6.808 1.603 0.520 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -6.613 2.988 1.621 1.00 0.00 H new ATOM 56 N SER A 5 -2.872 3.881 0.516 1.00 0.00 N ATOM 57 CA SER A 5 -2.131 5.136 0.584 1.00 0.00 C ATOM 58 C SER A 5 -1.297 5.343 -0.676 1.00 0.00 C ATOM 59 O SER A 5 -1.057 4.405 -1.436 1.00 0.00 O ATOM 60 CB SER A 5 -1.227 5.152 1.817 1.00 0.00 C ATOM 61 OG SER A 5 -0.244 4.135 1.743 1.00 0.00 O ATOM 0 H SER A 5 -2.289 3.053 0.394 1.00 0.00 H new ATOM 0 HA SER A 5 -2.851 5.951 0.660 1.00 0.00 H new ATOM 0 HB2 SER A 5 -0.742 6.125 1.904 1.00 0.00 H new ATOM 0 HB3 SER A 5 -1.829 5.015 2.715 1.00 0.00 H new ATOM 0 HG SER A 5 -0.533 3.361 2.270 1.00 0.00 H new ATOM 67 N ILE A 6 -0.857 6.580 -0.891 1.00 0.00 N ATOM 68 CA ILE A 6 -0.049 6.910 -2.058 1.00 0.00 C ATOM 69 C ILE A 6 1.269 7.564 -1.647 1.00 0.00 C ATOM 70 O ILE A 6 1.283 8.693 -1.156 1.00 0.00 O ATOM 71 CB ILE A 6 -0.803 7.860 -3.009 1.00 0.00 C ATOM 72 CG1 ILE A 6 -2.273 7.452 -3.112 1.00 0.00 C ATOM 73 CG2 ILE A 6 -0.149 7.860 -4.383 1.00 0.00 C ATOM 74 CD1 ILE A 6 -3.236 8.586 -2.829 1.00 0.00 C ATOM 0 H ILE A 6 -1.047 7.368 -0.272 1.00 0.00 H new ATOM 0 HA ILE A 6 0.158 5.974 -2.576 1.00 0.00 H new ATOM 0 HB ILE A 6 -0.754 8.871 -2.605 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -2.465 7.064 -4.112 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -2.466 6.639 -2.412 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -0.692 8.535 -5.044 1.00 0.00 H new ATOM 0 HG22 ILE A 6 0.885 8.193 -4.294 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -0.171 6.852 -4.796 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -4.260 8.225 -2.920 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -3.071 8.959 -1.818 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -3.070 9.391 -3.545 1.00 0.00 H new ATOM 86 N PRO A 7 2.397 6.861 -1.840 1.00 0.00 N ATOM 87 CA PRO A 7 2.412 5.515 -2.422 1.00 0.00 C ATOM 88 C PRO A 7 1.923 4.453 -1.442 1.00 0.00 C ATOM 89 O PRO A 7 2.078 4.593 -0.228 1.00 0.00 O ATOM 90 CB PRO A 7 3.886 5.295 -2.756 1.00 0.00 C ATOM 91 CG PRO A 7 4.622 6.130 -1.767 1.00 0.00 C ATOM 92 CD PRO A 7 3.753 7.332 -1.503 1.00 0.00 C ATOM 0 HA PRO A 7 1.747 5.434 -3.282 1.00 0.00 H new ATOM 0 HB2 PRO A 7 4.160 4.244 -2.669 1.00 0.00 H new ATOM 0 HB3 PRO A 7 4.111 5.600 -3.778 1.00 0.00 H new ATOM 0 HG2 PRO A 7 4.806 5.573 -0.848 1.00 0.00 H new ATOM 0 HG3 PRO A 7 5.594 6.431 -2.158 1.00 0.00 H new ATOM 0 HD2 PRO A 7 3.819 7.654 -0.464 1.00 0.00 H new ATOM 0 HD3 PRO A 7 4.047 8.182 -2.119 1.00 0.00 H new ATOM 100 N PRO A 8 1.324 3.372 -1.963 1.00 0.00 N ATOM 101 CA PRO A 8 0.809 2.276 -1.137 1.00 0.00 C ATOM 102 C PRO A 8 1.926 1.424 -0.545 1.00 0.00 C ATOM 103 O PRO A 8 2.874 1.058 -1.239 1.00 0.00 O ATOM 104 CB PRO A 8 -0.024 1.456 -2.122 1.00 0.00 C ATOM 105 CG PRO A 8 0.600 1.718 -3.449 1.00 0.00 C ATOM 106 CD PRO A 8 1.104 3.135 -3.401 1.00 0.00 C ATOM 0 HA PRO A 8 0.244 2.640 -0.279 1.00 0.00 H new ATOM 0 HB2 PRO A 8 0.001 0.395 -1.875 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -1.070 1.762 -2.108 1.00 0.00 H new ATOM 0 HG2 PRO A 8 1.416 1.021 -3.641 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -0.125 1.589 -4.253 1.00 0.00 H new ATOM 0 HD2 PRO A 8 2.024 3.254 -3.973 1.00 0.00 H new ATOM 0 HD3 PRO A 8 0.378 3.834 -3.817 1.00 0.00 H new ATOM 114 N GLN A 9 1.808 1.111 0.741 1.00 0.00 N ATOM 115 CA GLN A 9 2.809 0.301 1.424 1.00 0.00 C ATOM 116 C GLN A 9 2.153 -0.837 2.198 1.00 0.00 C ATOM 117 O GLN A 9 0.985 -0.751 2.576 1.00 0.00 O ATOM 118 CB GLN A 9 3.637 1.170 2.374 1.00 0.00 C ATOM 119 CG GLN A 9 2.927 1.493 3.679 1.00 0.00 C ATOM 120 CD GLN A 9 3.742 2.404 4.575 1.00 0.00 C ATOM 121 OE1 GLN A 9 4.908 2.686 4.298 1.00 0.00 O ATOM 122 NE2 GLN A 9 3.130 2.870 5.657 1.00 0.00 N ATOM 0 H GLN A 9 1.030 1.406 1.331 1.00 0.00 H new ATOM 0 HA GLN A 9 3.468 -0.130 0.670 1.00 0.00 H new ATOM 0 HB2 GLN A 9 4.574 0.659 2.597 1.00 0.00 H new ATOM 0 HB3 GLN A 9 3.894 2.102 1.870 1.00 0.00 H new ATOM 0 HG2 GLN A 9 1.970 1.966 3.460 1.00 0.00 H new ATOM 0 HG3 GLN A 9 2.711 0.566 4.210 1.00 0.00 H new ATOM 0 HE21 GLN A 9 2.162 2.610 5.847 1.00 0.00 H new ATOM 0 HE22 GLN A 9 3.628 3.488 6.298 1.00 0.00 H new ATOM 131 N CYS A 10 2.911 -1.904 2.430 1.00 0.00 N ATOM 132 CA CYS A 10 2.403 -3.060 3.159 1.00 0.00 C ATOM 133 C CYS A 10 3.085 -3.189 4.517 1.00 0.00 C ATOM 134 O CYS A 10 4.172 -2.654 4.731 1.00 0.00 O ATOM 135 CB CYS A 10 2.619 -4.338 2.345 1.00 0.00 C ATOM 136 SG CYS A 10 1.458 -4.537 0.955 1.00 0.00 S ATOM 0 H CYS A 10 3.880 -1.992 2.123 1.00 0.00 H new ATOM 0 HA CYS A 10 1.335 -2.915 3.320 1.00 0.00 H new ATOM 0 HB2 CYS A 10 3.638 -4.342 1.957 1.00 0.00 H new ATOM 0 HB3 CYS A 10 2.527 -5.198 3.008 1.00 0.00 H new ATOM 0 HG CYS A 10 1.720 -5.644 0.326 1.00 0.00 H new