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= -0.227 USER MOD Single : A 5 GLN : amide:sc= -0.0185 X(o=-0.019,f=0) USER MOD Single : A 7 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 18 N THR A 2 -7.745 -6.356 -2.227 1.00 0.00 N ATOM 19 CA THR A 2 -8.536 -6.146 -1.020 1.00 0.00 C ATOM 20 C THR A 2 -8.243 -4.778 -0.408 1.00 0.00 C ATOM 21 O THR A 2 -7.114 -4.291 -0.472 1.00 0.00 O ATOM 22 CB THR A 2 -8.248 -7.247 0.000 1.00 0.00 C ATOM 23 OG1 THR A 2 -8.783 -6.909 1.268 1.00 0.00 O ATOM 24 CG2 THR A 2 -6.770 -7.520 0.184 1.00 0.00 C ATOM 0 HA THR A 2 -9.590 -6.182 -1.295 1.00 0.00 H new ATOM 0 HB THR A 2 -8.720 -8.144 -0.402 1.00 0.00 H new ATOM 0 HG1 THR A 2 -8.590 -7.627 1.907 1.00 0.00 H new ATOM 0 HG21 THR A 2 -6.635 -8.312 0.921 1.00 0.00 H new ATOM 0 HG22 THR A 2 -6.336 -7.831 -0.766 1.00 0.00 H new ATOM 0 HG23 THR A 2 -6.273 -6.614 0.530 1.00 0.00 H new ATOM 32 N PRO A 3 -9.259 -4.137 0.197 1.00 0.00 N ATOM 33 CA PRO A 3 -9.100 -2.820 0.823 1.00 0.00 C ATOM 34 C PRO A 3 -7.958 -2.795 1.834 1.00 0.00 C ATOM 35 O PRO A 3 -7.142 -1.873 1.841 1.00 0.00 O ATOM 36 CB PRO A 3 -10.440 -2.591 1.525 1.00 0.00 C ATOM 37 CG PRO A 3 -11.411 -3.440 0.780 1.00 0.00 C ATOM 38 CD PRO A 3 -10.638 -4.644 0.321 1.00 0.00 C ATOM 0 HA PRO A 3 -8.852 -2.050 0.092 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -10.390 -2.877 2.576 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -10.728 -1.540 1.494 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -12.245 -3.731 1.418 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -11.832 -2.900 -0.068 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -10.703 -5.461 1.040 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -11.013 -5.024 -0.629 1.00 0.00 H new ATOM 46 N ALA A 4 -7.909 -3.812 2.689 1.00 0.00 N ATOM 47 CA ALA A 4 -6.872 -3.910 3.706 1.00 0.00 C ATOM 48 C ALA A 4 -5.481 -3.864 3.081 1.00 0.00 C ATOM 49 O ALA A 4 -4.529 -3.383 3.695 1.00 0.00 O ATOM 50 CB ALA A 4 -7.046 -5.185 4.516 1.00 0.00 C ATOM 0 H ALA A 4 -8.579 -4.581 2.696 1.00 0.00 H new ATOM 0 HA ALA A 4 -6.970 -3.053 4.372 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -6.264 -5.245 5.273 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -8.021 -5.177 5.002 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -6.978 -6.049 3.854 1.00 0.00 H new ATOM 56 N GLN A 5 -5.373 -4.370 1.857 1.00 0.00 N ATOM 57 CA GLN A 5 -4.100 -4.388 1.147 1.00 0.00 C ATOM 58 C GLN A 5 -3.751 -3.000 0.619 1.00 0.00 C ATOM 59 O GLN A 5 -2.611 -2.548 0.737 1.00 0.00 O ATOM 60 CB GLN A 5 -4.152 -5.389 -0.009 1.00 0.00 C ATOM 61 CG GLN A 5 -3.681 -6.783 0.371 1.00 0.00 C ATOM 62 CD GLN A 5 -2.171 -6.921 0.323 1.00 0.00 C ATOM 63 OE1 GLN A 5 -1.602 -7.279 -0.708 1.00 0.00 O ATOM 64 NE2 GLN A 5 -1.515 -6.638 1.443 1.00 0.00 N ATOM 0 H GLN A 5 -6.152 -4.773 1.336 1.00 0.00 H new ATOM 0 HA GLN A 5 -3.325 -4.694 1.849 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -5.175 -5.449 -0.381 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -3.536 -5.017 -0.828 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -4.032 -7.020 1.375 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -4.131 -7.511 -0.304 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -2.028 -6.345 2.274 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -0.498 -6.714 1.472 1.00 0.00 H new ATOM 73 N ARG A 6 -4.739 -2.329 0.036 1.00 0.00 N ATOM 74 CA ARG A 6 -4.540 -0.995 -0.510 1.00 0.00 C ATOM 75 C ARG A 6 -4.078 -0.029 0.572 1.00 0.00 C ATOM 76 O ARG A 6 -3.163 0.767 0.363 1.00 0.00 O ATOM 77 CB ARG A 6 -5.835 -0.486 -1.146 1.00 0.00 C ATOM 78 CG ARG A 6 -5.607 0.446 -2.325 1.00 0.00 C ATOM 79 CD ARG A 6 -5.151 1.822 -1.868 1.00 0.00 C ATOM 80 NE ARG A 6 -5.248 2.814 -2.935 1.00 0.00 N ATOM 81 CZ ARG A 6 -5.258 4.129 -2.726 1.00 0.00 C ATOM 82 NH1 ARG A 6 -5.179 4.613 -1.492 1.00 0.00 N ATOM 83 NH2 ARG A 6 -5.349 4.962 -3.753 1.00 0.00 N ATOM 0 H ARG A 6 -5.687 -2.690 -0.070 1.00 0.00 H new ATOM 0 HA ARG A 6 -3.765 -1.053 -1.274 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -6.427 -1.339 -1.477 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -6.421 0.035 -0.389 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -4.858 0.016 -2.990 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -6.528 0.539 -2.900 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -5.757 2.141 -1.020 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -4.120 1.765 -1.519 1.00 0.00 H new ATOM 0 HE ARG A 6 -5.312 2.480 -3.897 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -5.110 3.976 -0.698 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -5.187 5.621 -1.338 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -5.411 4.596 -4.703 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -5.357 5.969 -3.593 1.00 0.00 H new ATOM 97 N GLN A 7 -4.722 -0.103 1.732 1.00 0.00 N ATOM 98 CA GLN A 7 -4.383 0.764 2.854 1.00 0.00 C ATOM 99 C GLN A 7 -3.003 0.425 3.407 1.00 0.00 C ATOM 100 O GLN A 7 -2.151 1.301 3.558 1.00 0.00 O ATOM 101 CB GLN A 7 -5.433 0.637 3.959 1.00 0.00 C ATOM 102 CG GLN A 7 -6.612 1.580 3.790 1.00 0.00 C ATOM 103 CD GLN A 7 -7.849 1.103 4.523 1.00 0.00 C ATOM 104 OE1 GLN A 7 -8.766 0.545 3.921 1.00 0.00 O ATOM 105 NE2 GLN A 7 -7.882 1.322 5.833 1.00 0.00 N ATOM 0 H GLN A 7 -5.483 -0.756 1.920 1.00 0.00 H new ATOM 0 HA GLN A 7 -4.367 1.793 2.493 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -5.800 -0.389 3.984 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -4.960 0.829 4.922 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -6.337 2.569 4.155 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -6.840 1.684 2.729 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -7.100 1.788 6.292 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -8.690 1.024 6.380 1.00 0.00 H new ATOM 114 N ALA A 8 -2.788 -0.852 3.707 1.00 0.00 N ATOM 115 CA ALA A 8 -1.515 -1.308 4.244 1.00 0.00 C ATOM 116 C ALA A 8 -0.367 -0.963 3.303 1.00 0.00 C ATOM 117 O ALA A 8 0.733 -0.629 3.744 1.00 0.00 O ATOM 118 CB ALA A 8 -1.558 -2.807 4.502 1.00 0.00 C ATOM 0 H ALA A 8 -3.482 -1.589 3.586 1.00 0.00 H new ATOM 0 HA ALA A 8 -1.342 -0.793 5.189 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -0.599 -3.135 4.904 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -2.347 -3.030 5.220 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -1.758 -3.331 3.568 1.00 0.00 H new ATOM 124 N ARG A 9 -0.630 -1.048 2.003 1.00 0.00 N ATOM 125 CA ARG A 9 0.376 -0.747 0.997 1.00 0.00 C ATOM 126 C ARG A 9 0.878 0.685 1.143 1.00 0.00 C ATOM 127 O ARG A 9 2.075 0.951 1.026 1.00 0.00 O ATOM 128 CB ARG A 9 -0.194 -0.960 -0.407 1.00 0.00 C ATOM 129 CG ARG A 9 0.043 -2.360 -0.953 1.00 0.00 C ATOM 130 CD ARG A 9 0.485 -2.326 -2.408 1.00 0.00 C ATOM 131 NE ARG A 9 -0.225 -3.312 -3.219 1.00 0.00 N ATOM 132 CZ ARG A 9 0.079 -4.607 -3.248 1.00 0.00 C ATOM 133 NH1 ARG A 9 1.074 -5.079 -2.507 1.00 0.00 N ATOM 134 NH2 ARG A 9 -0.614 -5.435 -4.018 1.00 0.00 N ATOM 0 H ARG A 9 -1.535 -1.324 1.623 1.00 0.00 H new ATOM 0 HA ARG A 9 1.216 -1.425 1.146 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -1.266 -0.762 -0.389 1.00 0.00 H new ATOM 0 HB3 ARG A 9 0.253 -0.234 -1.086 1.00 0.00 H new ATOM 0 HG2 ARG A 9 0.802 -2.861 -0.353 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -0.872 -2.946 -0.864 1.00 0.00 H new ATOM 0 HD2 ARG A 9 0.313 -1.330 -2.816 1.00 0.00 H new ATOM 0 HD3 ARG A 9 1.557 -2.514 -2.466 1.00 0.00 H new ATOM 0 HE ARG A 9 -1.000 -2.988 -3.798 1.00 0.00 H new ATOM 0 HH11 ARG A 9 1.610 -4.448 -1.911 1.00 0.00 H new ATOM 0 HH12 ARG A 9 1.303 -6.073 -2.533 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -1.381 -5.079 -4.589 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -0.380 -6.428 -4.040 1.00 0.00 H new ATOM 148 N LEU A 10 -0.047 1.604 1.399 1.00 0.00 N ATOM 149 CA LEU A 10 0.294 3.006 1.561 1.00 0.00 C ATOM 150 C LEU A 10 0.433 3.373 3.035 1.00 0.00 C ATOM 151 O LEU A 10 0.285 4.536 3.411 1.00 0.00 O ATOM 152 CB LEU A 10 -0.765 3.890 0.899 1.00 0.00 C ATOM 153 CG LEU A 10 -0.644 4.013 -0.621 1.00 0.00 C ATOM 154 CD1 LEU A 10 -1.562 3.018 -1.313 1.00 0.00 C ATOM 155 CD2 LEU A 10 -0.959 5.433 -1.068 1.00 0.00 C ATOM 0 H LEU A 10 -1.041 1.398 1.498 1.00 0.00 H new ATOM 0 HA LEU A 10 1.255 3.175 1.076 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -1.751 3.492 1.139 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -0.709 4.887 1.335 1.00 0.00 H new ATOM 0 HG LEU A 10 0.384 3.784 -0.904 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -1.462 3.121 -2.393 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -1.289 2.005 -1.018 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -2.595 3.214 -1.024 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -0.868 5.502 -2.152 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -1.976 5.690 -0.772 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -0.259 6.125 -0.600 1.00 0.00 H new