USER MOD reduce.3.24.130724 H: found=0, std=0, add=79, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 80 hydrogens (13 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 9 GLN : amide:sc= 0.156 K(o=0.86,f=-6.8!) USER MOD Set 1.2: A 11 TYR OH : rot 115:sc= 0.702 USER MOD Set 2.1: A 3 THR OG1 : rot 180:sc= 0 USER MOD Set 2.2: A 5 SER OG : rot 86:sc= -1.15! USER MOD ----------------------------------------------------------------- HETATM 1 N NLE A 1 -1.181 -7.859 2.598 1.00 0.00 N HETATM 2 CA NLE A 1 -1.809 -6.858 1.696 1.00 0.00 C HETATM 3 C NLE A 1 -1.295 -5.452 1.988 1.00 0.00 C HETATM 4 O NLE A 1 -0.719 -5.199 3.046 1.00 0.00 O HETATM 5 CB NLE A 1 -3.326 -6.916 1.886 1.00 0.00 C HETATM 6 CG NLE A 1 -4.063 -7.544 0.715 1.00 0.00 C HETATM 7 CD NLE A 1 -5.328 -8.254 1.169 1.00 0.00 C HETATM 8 CE NLE A 1 -6.250 -8.556 0.008 1.00 0.00 C HETATM 0 HN2 NLE A 1 -1.430 -8.845 2.518 1.00 0.00 H new HETATM 0 HG3 NLE A 1 -4.318 -6.773 -0.011 1.00 0.00 H new HETATM 0 HG2 NLE A 1 -3.408 -8.253 0.210 1.00 0.00 H new HETATM 0 HE3 NLE A 1 -6.537 -7.625 -0.480 1.00 0.00 H new HETATM 0 HE2 NLE A 1 -5.736 -9.198 -0.708 1.00 0.00 H new HETATM 0 HE1 NLE A 1 -7.142 -9.064 0.374 1.00 0.00 H new HETATM 0 HD3 NLE A 1 -5.062 -9.183 1.673 1.00 0.00 H new HETATM 0 HD2 NLE A 1 -5.851 -7.634 1.897 1.00 0.00 H new HETATM 0 HB3 NLE A 1 -3.549 -7.482 2.790 1.00 0.00 H new HETATM 0 HB2 NLE A 1 -3.703 -5.905 2.042 1.00 0.00 H new HETATM 0 HA NLE A 1 -1.549 -7.094 0.664 1.00 0.00 H new HETATM 0 H NLE A 1 -0.501 -7.560 3.297 1.00 0.00 H new ATOM 22 N CYS A 2 -1.509 -4.541 1.045 1.00 0.00 N ATOM 23 CA CYS A 2 -1.068 -3.160 1.202 1.00 0.00 C ATOM 24 C CYS A 2 -2.239 -2.252 1.563 1.00 0.00 C ATOM 25 O CYS A 2 -3.402 -2.627 1.404 1.00 0.00 O ATOM 26 CB CYS A 2 -0.404 -2.665 -0.084 1.00 0.00 C ATOM 27 SG CYS A 2 1.393 -2.958 -0.152 1.00 0.00 S ATOM 0 H CYS A 2 -1.985 -4.734 0.164 1.00 0.00 H new ATOM 0 HA CYS A 2 -0.342 -3.128 2.014 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -0.874 -3.157 -0.936 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -0.592 -1.596 -0.189 1.00 0.00 H new ATOM 32 N THR A 3 -1.925 -1.057 2.051 1.00 0.00 N ATOM 33 CA THR A 3 -2.951 -0.094 2.435 1.00 0.00 C ATOM 34 C THR A 3 -3.153 0.949 1.341 1.00 0.00 C ATOM 35 O THR A 3 -2.248 1.219 0.551 1.00 0.00 O ATOM 36 CB THR A 3 -2.569 0.593 3.747 1.00 0.00 C ATOM 37 OG1 THR A 3 -1.544 1.546 3.534 1.00 0.00 O ATOM 38 CG2 THR A 3 -2.088 -0.370 4.809 1.00 0.00 C ATOM 0 H THR A 3 -0.968 -0.732 2.190 1.00 0.00 H new ATOM 0 HA THR A 3 -3.888 -0.634 2.575 1.00 0.00 H new ATOM 0 HB THR A 3 -3.484 1.070 4.100 1.00 0.00 H new ATOM 0 HG1 THR A 3 -1.315 1.976 4.384 1.00 0.00 H new ATOM 0 HG21 THR A 3 -1.834 0.183 5.713 1.00 0.00 H new ATOM 0 HG22 THR A 3 -2.877 -1.088 5.033 1.00 0.00 H new ATOM 0 HG23 THR A 3 -1.207 -0.900 4.448 1.00 0.00 H new ATOM 46 N ALA A 4 -4.346 1.532 1.300 1.00 0.00 N ATOM 47 CA ALA A 4 -4.666 2.546 0.302 1.00 0.00 C ATOM 48 C ALA A 4 -3.880 3.829 0.551 1.00 0.00 C ATOM 49 O ALA A 4 -4.460 4.897 0.747 1.00 0.00 O ATOM 50 CB ALA A 4 -6.160 2.833 0.303 1.00 0.00 C ATOM 0 H ALA A 4 -5.107 1.320 1.946 1.00 0.00 H new ATOM 0 HA ALA A 4 -4.381 2.160 -0.677 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -6.385 3.592 -0.447 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -6.706 1.919 0.070 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -6.460 3.194 1.287 1.00 0.00 H new ATOM 56 N SER A 5 -2.556 3.716 0.544 1.00 0.00 N ATOM 57 CA SER A 5 -1.689 4.866 0.769 1.00 0.00 C ATOM 58 C SER A 5 -1.080 5.354 -0.542 1.00 0.00 C ATOM 59 O SER A 5 -1.081 4.637 -1.542 1.00 0.00 O ATOM 60 CB SER A 5 -0.579 4.509 1.759 1.00 0.00 C ATOM 61 OG SER A 5 0.249 3.479 1.247 1.00 0.00 O ATOM 0 H SER A 5 -2.060 2.839 0.385 1.00 0.00 H new ATOM 0 HA SER A 5 -2.295 5.669 1.188 1.00 0.00 H new ATOM 0 HB2 SER A 5 0.023 5.393 1.970 1.00 0.00 H new ATOM 0 HB3 SER A 5 -1.019 4.190 2.704 1.00 0.00 H new ATOM 0 HG SER A 5 0.952 3.872 0.689 1.00 0.00 H new ATOM 67 N ILE A 6 -0.561 6.577 -0.528 1.00 0.00 N ATOM 68 CA ILE A 6 0.052 7.160 -1.715 1.00 0.00 C ATOM 69 C ILE A 6 1.452 7.685 -1.410 1.00 0.00 C ATOM 70 O ILE A 6 1.608 8.742 -0.800 1.00 0.00 O ATOM 71 CB ILE A 6 -0.802 8.311 -2.278 1.00 0.00 C ATOM 72 CG1 ILE A 6 -2.126 7.774 -2.826 1.00 0.00 C ATOM 73 CG2 ILE A 6 -0.038 9.057 -3.362 1.00 0.00 C ATOM 74 CD1 ILE A 6 -3.133 7.435 -1.748 1.00 0.00 C ATOM 0 H ILE A 6 -0.553 7.183 0.292 1.00 0.00 H new ATOM 0 HA ILE A 6 0.118 6.366 -2.459 1.00 0.00 H new ATOM 0 HB ILE A 6 -1.022 9.008 -1.470 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -2.560 8.516 -3.497 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -1.929 6.882 -3.421 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -0.655 9.867 -3.750 1.00 0.00 H new ATOM 0 HG22 ILE A 6 0.880 9.469 -2.942 1.00 0.00 H new ATOM 0 HG23 ILE A 6 0.209 8.370 -4.171 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -4.047 7.060 -2.209 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -2.719 6.671 -1.090 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -3.359 8.329 -1.167 1.00 0.00 H new ATOM 86 N PRO A 7 2.493 6.949 -1.832 1.00 0.00 N ATOM 87 CA PRO A 7 2.335 5.686 -2.560 1.00 0.00 C ATOM 88 C PRO A 7 1.900 4.543 -1.650 1.00 0.00 C ATOM 89 O PRO A 7 2.184 4.543 -0.453 1.00 0.00 O ATOM 90 CB PRO A 7 3.736 5.426 -3.112 1.00 0.00 C ATOM 91 CG PRO A 7 4.650 6.089 -2.142 1.00 0.00 C ATOM 92 CD PRO A 7 3.911 7.298 -1.629 1.00 0.00 C ATOM 0 HA PRO A 7 1.562 5.747 -3.326 1.00 0.00 H new ATOM 0 HB2 PRO A 7 3.942 4.358 -3.184 1.00 0.00 H new ATOM 0 HB3 PRO A 7 3.851 5.841 -4.113 1.00 0.00 H new ATOM 0 HG2 PRO A 7 4.907 5.414 -1.325 1.00 0.00 H new ATOM 0 HG3 PRO A 7 5.584 6.379 -2.623 1.00 0.00 H new ATOM 0 HD2 PRO A 7 4.131 7.486 -0.578 1.00 0.00 H new ATOM 0 HD3 PRO A 7 4.185 8.199 -2.179 1.00 0.00 H new ATOM 100 N PRO A 8 1.198 3.547 -2.214 1.00 0.00 N ATOM 101 CA PRO A 8 0.717 2.387 -1.456 1.00 0.00 C ATOM 102 C PRO A 8 1.851 1.640 -0.762 1.00 0.00 C ATOM 103 O PRO A 8 2.890 1.369 -1.365 1.00 0.00 O ATOM 104 CB PRO A 8 0.070 1.500 -2.525 1.00 0.00 C ATOM 105 CG PRO A 8 -0.250 2.423 -3.649 1.00 0.00 C ATOM 106 CD PRO A 8 0.820 3.477 -3.634 1.00 0.00 C ATOM 0 HA PRO A 8 0.034 2.679 -0.658 1.00 0.00 H new ATOM 0 HB2 PRO A 8 0.748 0.709 -2.845 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -0.829 1.015 -2.144 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -0.261 1.891 -4.600 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -1.237 2.867 -3.521 1.00 0.00 H new ATOM 0 HD2 PRO A 8 1.666 3.202 -4.263 1.00 0.00 H new ATOM 0 HD3 PRO A 8 0.448 4.434 -4.000 1.00 0.00 H new ATOM 114 N GLN A 9 1.646 1.309 0.509 1.00 0.00 N ATOM 115 CA GLN A 9 2.652 0.593 1.285 1.00 0.00 C ATOM 116 C GLN A 9 2.039 -0.612 1.992 1.00 0.00 C ATOM 117 O GLN A 9 0.826 -0.676 2.193 1.00 0.00 O ATOM 118 CB GLN A 9 3.296 1.527 2.310 1.00 0.00 C ATOM 119 CG GLN A 9 4.291 0.832 3.226 1.00 0.00 C ATOM 120 CD GLN A 9 4.996 1.796 4.160 1.00 0.00 C ATOM 121 OE1 GLN A 9 4.357 2.510 4.932 1.00 0.00 O ATOM 122 NE2 GLN A 9 6.322 1.822 4.092 1.00 0.00 N ATOM 0 H GLN A 9 0.792 1.525 1.023 1.00 0.00 H new ATOM 0 HA GLN A 9 3.419 0.236 0.597 1.00 0.00 H new ATOM 0 HB2 GLN A 9 3.803 2.336 1.784 1.00 0.00 H new ATOM 0 HB3 GLN A 9 2.513 1.982 2.917 1.00 0.00 H new ATOM 0 HG2 GLN A 9 3.771 0.077 3.815 1.00 0.00 H new ATOM 0 HG3 GLN A 9 5.033 0.310 2.621 1.00 0.00 H new ATOM 0 HE21 GLN A 9 6.811 1.212 3.437 1.00 0.00 H new ATOM 0 HE22 GLN A 9 6.851 2.452 4.695 1.00 0.00 H new ATOM 131 N CYS A 10 2.885 -1.567 2.365 1.00 0.00 N ATOM 132 CA CYS A 10 2.428 -2.770 3.049 1.00 0.00 C ATOM 133 C CYS A 10 2.966 -2.823 4.475 1.00 0.00 C ATOM 134 O CYS A 10 3.976 -2.194 4.792 1.00 0.00 O ATOM 135 CB CYS A 10 2.866 -4.017 2.280 1.00 0.00 C ATOM 136 SG CYS A 10 1.664 -4.584 1.033 1.00 0.00 S ATOM 0 H CYS A 10 3.892 -1.530 2.205 1.00 0.00 H new ATOM 0 HA CYS A 10 1.339 -2.742 3.091 1.00 0.00 H new ATOM 0 HB2 CYS A 10 3.816 -3.811 1.786 1.00 0.00 H new ATOM 0 HB3 CYS A 10 3.045 -4.824 2.990 1.00 0.00 H new ATOM 141 N TYR A 11 2.285 -3.578 5.332 1.00 0.00 N ATOM 142 CA TYR A 11 2.696 -3.714 6.724 1.00 0.00 C ATOM 143 C TYR A 11 2.464 -5.136 7.224 1.00 0.00 C ATOM 144 O TYR A 11 1.962 -5.288 8.358 1.00 0.00 O ATOM 145 CB TYR A 11 1.933 -2.720 7.602 1.00 0.00 C ATOM 146 CG TYR A 11 2.450 -1.303 7.505 1.00 0.00 C ATOM 147 CD1 TYR A 11 3.700 -0.964 8.007 1.00 0.00 C ATOM 148 CD2 TYR A 11 1.689 -0.304 6.911 1.00 0.00 C ATOM 149 CE1 TYR A 11 4.177 0.330 7.921 1.00 0.00 C ATOM 150 CE2 TYR A 11 2.160 0.992 6.820 1.00 0.00 C ATOM 151 CZ TYR A 11 3.403 1.304 7.326 1.00 0.00 C ATOM 152 OH TYR A 11 3.874 2.594 7.237 1.00 0.00 O ATOM 153 OXT TYR A 11 2.783 -6.084 6.478 1.00 0.00 O ATOM 0 H TYR A 11 1.447 -4.104 5.086 1.00 0.00 H new ATOM 0 HA TYR A 11 3.763 -3.497 6.785 1.00 0.00 H new ATOM 0 HB2 TYR A 11 0.880 -2.733 7.320 1.00 0.00 H new ATOM 0 HB3 TYR A 11 1.989 -3.048 8.640 1.00 0.00 H new ATOM 0 HD1 TYR A 11 4.309 -1.725 8.472 1.00 0.00 H new ATOM 0 HD2 TYR A 11 0.714 -0.544 6.514 1.00 0.00 H new ATOM 0 HE1 TYR A 11 5.151 0.577 8.318 1.00 0.00 H new ATOM 0 HE2 TYR A 11 1.556 1.757 6.354 1.00 0.00 H new ATOM 0 HH TYR A 11 4.010 2.828 6.295 1.00 0.00 H new TER 163 TYR A 11