USER MOD reduce.3.24.130724 H: found=0, std=0, add=76, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 77 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 2 THR OG1 : rot 180:sc= -0.322 USER MOD Single : A 5 GLN : amide:sc= -0.0337 X(o=-0.034,f=-0.11) USER MOD Single : A 7 GLN : amide:sc= 0 X(o=0,f=-0.1) USER MOD ----------------------------------------------------------------- ATOM 18 N THR A 2 -7.436 -6.146 -1.858 1.00 0.00 N ATOM 19 CA THR A 2 -8.553 -5.851 -0.967 1.00 0.00 C ATOM 20 C THR A 2 -8.372 -4.489 -0.305 1.00 0.00 C ATOM 21 O THR A 2 -7.275 -3.932 -0.300 1.00 0.00 O ATOM 22 CB THR A 2 -8.681 -6.933 0.107 1.00 0.00 C ATOM 23 OG1 THR A 2 -7.735 -6.726 1.142 1.00 0.00 O ATOM 24 CG2 THR A 2 -8.478 -8.334 -0.423 1.00 0.00 C ATOM 0 HA THR A 2 -9.464 -5.832 -1.565 1.00 0.00 H new ATOM 0 HB THR A 2 -9.702 -6.848 0.479 1.00 0.00 H new ATOM 0 HG1 THR A 2 -7.833 -7.427 1.820 1.00 0.00 H new ATOM 0 HG21 THR A 2 -8.583 -9.050 0.392 1.00 0.00 H new ATOM 0 HG22 THR A 2 -9.224 -8.545 -1.189 1.00 0.00 H new ATOM 0 HG23 THR A 2 -7.481 -8.419 -0.855 1.00 0.00 H new ATOM 32 N PRO A 3 -9.452 -3.933 0.270 1.00 0.00 N ATOM 33 CA PRO A 3 -9.404 -2.631 0.942 1.00 0.00 C ATOM 34 C PRO A 3 -8.301 -2.571 1.992 1.00 0.00 C ATOM 35 O PRO A 3 -7.750 -1.506 2.270 1.00 0.00 O ATOM 36 CB PRO A 3 -10.780 -2.517 1.602 1.00 0.00 C ATOM 37 CG PRO A 3 -11.666 -3.393 0.788 1.00 0.00 C ATOM 38 CD PRO A 3 -10.801 -4.529 0.316 1.00 0.00 C ATOM 0 HA PRO A 3 -9.186 -1.819 0.248 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -10.748 -2.843 2.642 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -11.135 -1.486 1.602 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -12.504 -3.760 1.381 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -12.088 -2.846 -0.056 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -10.843 -5.377 0.999 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -11.114 -4.893 -0.663 1.00 0.00 H new ATOM 46 N ALA A 4 -7.984 -3.724 2.575 1.00 0.00 N ATOM 47 CA ALA A 4 -6.953 -3.808 3.593 1.00 0.00 C ATOM 48 C ALA A 4 -5.561 -3.698 2.978 1.00 0.00 C ATOM 49 O ALA A 4 -4.753 -2.866 3.389 1.00 0.00 O ATOM 50 CB ALA A 4 -7.086 -5.104 4.376 1.00 0.00 C ATOM 0 H ALA A 4 -8.431 -4.614 2.355 1.00 0.00 H new ATOM 0 HA ALA A 4 -7.086 -2.970 4.277 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -6.306 -5.152 5.136 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -8.063 -5.140 4.857 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -6.984 -5.951 3.698 1.00 0.00 H new ATOM 56 N GLN A 5 -5.289 -4.546 1.990 1.00 0.00 N ATOM 57 CA GLN A 5 -3.996 -4.547 1.317 1.00 0.00 C ATOM 58 C GLN A 5 -3.728 -3.203 0.649 1.00 0.00 C ATOM 59 O GLN A 5 -2.589 -2.738 0.603 1.00 0.00 O ATOM 60 CB GLN A 5 -3.942 -5.667 0.276 1.00 0.00 C ATOM 61 CG GLN A 5 -4.321 -7.031 0.830 1.00 0.00 C ATOM 62 CD GLN A 5 -3.471 -7.433 2.020 1.00 0.00 C ATOM 63 OE1 GLN A 5 -2.252 -7.263 2.014 1.00 0.00 O ATOM 64 NE2 GLN A 5 -4.113 -7.971 3.050 1.00 0.00 N ATOM 0 H GLN A 5 -5.948 -5.241 1.638 1.00 0.00 H new ATOM 0 HA GLN A 5 -3.224 -4.719 2.067 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -4.612 -5.419 -0.547 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -2.935 -5.719 -0.138 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -5.370 -7.021 1.124 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -4.218 -7.780 0.045 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -5.125 -8.094 3.013 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -3.594 -8.262 3.879 1.00 0.00 H new ATOM 73 N ARG A 6 -4.784 -2.582 0.133 1.00 0.00 N ATOM 74 CA ARG A 6 -4.664 -1.293 -0.531 1.00 0.00 C ATOM 75 C ARG A 6 -4.086 -0.251 0.419 1.00 0.00 C ATOM 76 O ARG A 6 -3.192 0.512 0.054 1.00 0.00 O ATOM 77 CB ARG A 6 -6.029 -0.831 -1.045 1.00 0.00 C ATOM 78 CG ARG A 6 -5.968 -0.126 -2.389 1.00 0.00 C ATOM 79 CD ARG A 6 -5.405 1.280 -2.257 1.00 0.00 C ATOM 80 NE ARG A 6 -4.608 1.662 -3.421 1.00 0.00 N ATOM 81 CZ ARG A 6 -5.131 2.070 -4.575 1.00 0.00 C ATOM 82 NH1 ARG A 6 -6.447 2.151 -4.724 1.00 0.00 N ATOM 83 NH2 ARG A 6 -4.335 2.398 -5.584 1.00 0.00 N ATOM 0 H ARG A 6 -5.734 -2.953 0.163 1.00 0.00 H new ATOM 0 HA ARG A 6 -3.987 -1.407 -1.377 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -6.688 -1.695 -1.128 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -6.475 -0.159 -0.312 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -5.349 -0.703 -3.076 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -6.967 -0.080 -2.822 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -6.224 1.988 -2.130 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -4.789 1.341 -1.360 1.00 0.00 H new ATOM 0 HE ARG A 6 -3.592 1.613 -3.345 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -7.064 1.900 -3.952 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -6.842 2.464 -5.611 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -3.323 2.337 -5.475 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -4.735 2.711 -6.469 1.00 0.00 H new ATOM 97 N GLN A 7 -4.605 -0.229 1.640 1.00 0.00 N ATOM 98 CA GLN A 7 -4.145 0.714 2.653 1.00 0.00 C ATOM 99 C GLN A 7 -2.896 0.193 3.359 1.00 0.00 C ATOM 100 O GLN A 7 -2.112 0.969 3.906 1.00 0.00 O ATOM 101 CB GLN A 7 -5.251 0.974 3.677 1.00 0.00 C ATOM 102 CG GLN A 7 -6.488 1.630 3.084 1.00 0.00 C ATOM 103 CD GLN A 7 -6.511 3.130 3.298 1.00 0.00 C ATOM 104 OE1 GLN A 7 -6.473 3.608 4.432 1.00 0.00 O ATOM 105 NE2 GLN A 7 -6.576 3.883 2.206 1.00 0.00 N ATOM 0 H GLN A 7 -5.347 -0.855 1.954 1.00 0.00 H new ATOM 0 HA GLN A 7 -3.893 1.649 2.153 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -5.537 0.029 4.138 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -4.858 1.610 4.470 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -6.530 1.418 2.016 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -7.379 1.189 3.532 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -6.606 3.445 1.285 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -6.596 4.900 2.288 1.00 0.00 H new ATOM 114 N ALA A 8 -2.716 -1.125 3.343 1.00 0.00 N ATOM 115 CA ALA A 8 -1.566 -1.751 3.981 1.00 0.00 C ATOM 116 C ALA A 8 -0.256 -1.181 3.446 1.00 0.00 C ATOM 117 O ALA A 8 0.779 -1.255 4.107 1.00 0.00 O ATOM 118 CB ALA A 8 -1.608 -3.257 3.780 1.00 0.00 C ATOM 0 H ALA A 8 -3.355 -1.780 2.893 1.00 0.00 H new ATOM 0 HA ALA A 8 -1.614 -1.534 5.048 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -0.743 -3.713 4.262 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -2.521 -3.657 4.220 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -1.590 -3.482 2.714 1.00 0.00 H new ATOM 124 N ARG A 9 -0.307 -0.611 2.246 1.00 0.00 N ATOM 125 CA ARG A 9 0.871 -0.031 1.628 1.00 0.00 C ATOM 126 C ARG A 9 0.508 1.209 0.816 1.00 0.00 C ATOM 127 O ARG A 9 1.164 2.246 0.924 1.00 0.00 O ATOM 128 CB ARG A 9 1.567 -1.058 0.734 1.00 0.00 C ATOM 129 CG ARG A 9 0.669 -1.633 -0.349 1.00 0.00 C ATOM 130 CD ARG A 9 1.392 -2.685 -1.177 1.00 0.00 C ATOM 131 NE ARG A 9 0.779 -4.004 -1.040 1.00 0.00 N ATOM 132 CZ ARG A 9 1.102 -5.053 -1.794 1.00 0.00 C ATOM 133 NH1 ARG A 9 2.029 -4.941 -2.737 1.00 0.00 N ATOM 134 NH2 ARG A 9 0.496 -6.217 -1.603 1.00 0.00 N ATOM 0 H ARG A 9 -1.156 -0.540 1.684 1.00 0.00 H new ATOM 0 HA ARG A 9 1.555 0.267 2.423 1.00 0.00 H new ATOM 0 HB2 ARG A 9 2.433 -0.591 0.265 1.00 0.00 H new ATOM 0 HB3 ARG A 9 1.941 -1.873 1.354 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -0.216 -2.075 0.108 1.00 0.00 H new ATOM 0 HG3 ARG A 9 0.324 -0.830 -1.001 1.00 0.00 H new ATOM 0 HD2 ARG A 9 1.385 -2.389 -2.226 1.00 0.00 H new ATOM 0 HD3 ARG A 9 2.436 -2.736 -0.867 1.00 0.00 H new ATOM 0 HE ARG A 9 0.062 -4.129 -0.325 1.00 0.00 H new ATOM 0 HH11 ARG A 9 2.498 -4.048 -2.887 1.00 0.00 H new ATOM 0 HH12 ARG A 9 2.272 -5.748 -3.311 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -0.217 -6.308 -0.879 1.00 0.00 H new ATOM 0 HH22 ARG A 9 0.743 -7.021 -2.180 1.00 0.00 H new ATOM 148 N LEU A 10 -0.539 1.098 0.006 1.00 0.00 N ATOM 149 CA LEU A 10 -0.989 2.210 -0.820 1.00 0.00 C ATOM 150 C LEU A 10 0.136 2.705 -1.724 1.00 0.00 C ATOM 151 O LEU A 10 0.281 3.906 -1.953 1.00 0.00 O ATOM 152 CB LEU A 10 -1.494 3.351 0.062 1.00 0.00 C ATOM 153 CG LEU A 10 -2.314 4.418 -0.664 1.00 0.00 C ATOM 154 CD1 LEU A 10 -3.454 3.779 -1.441 1.00 0.00 C ATOM 155 CD2 LEU A 10 -2.850 5.440 0.327 1.00 0.00 C ATOM 0 H LEU A 10 -1.092 0.247 -0.096 1.00 0.00 H new ATOM 0 HA LEU A 10 -1.806 1.859 -1.450 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -2.103 2.929 0.862 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -0.637 3.832 0.533 1.00 0.00 H new ATOM 0 HG LEU A 10 -1.663 4.931 -1.372 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -4.026 4.554 -1.951 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -3.049 3.084 -2.176 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -4.106 3.240 -0.753 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -3.431 6.193 -0.205 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -3.486 4.940 1.057 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -2.017 5.921 0.840 1.00 0.00 H new