USER MOD reduce.3.24.130724 H: found=0, std=0, add=72, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 72 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 7 GLN : amide:sc= 0.153 X(o=0.15,f=-0.048) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 62 N LEU A 6 0.784 4.764 -7.088 1.00 0.00 N ATOM 63 CA LEU A 6 -0.348 3.950 -6.669 1.00 0.00 C ATOM 64 C LEU A 6 -0.710 2.986 -7.796 1.00 0.00 C ATOM 65 O LEU A 6 -0.887 1.795 -7.553 1.00 0.00 O ATOM 66 CB LEU A 6 -1.516 4.880 -6.291 1.00 0.00 C ATOM 67 CG LEU A 6 -2.796 4.213 -5.749 1.00 0.00 C ATOM 68 CD1 LEU A 6 -3.693 3.617 -6.843 1.00 0.00 C ATOM 69 CD2 LEU A 6 -2.506 3.173 -4.661 1.00 0.00 C ATOM 0 HA LEU A 6 -0.103 3.352 -5.791 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -1.158 5.585 -5.541 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -1.785 5.462 -7.173 1.00 0.00 H new ATOM 0 HG LEU A 6 -3.356 5.029 -5.293 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -4.573 3.166 -6.386 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -4.004 4.406 -7.528 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -3.139 2.856 -7.393 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -3.443 2.736 -4.316 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -1.868 2.389 -5.068 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -2.000 3.654 -3.824 1.00 0.00 H new ATOM 81 N GLN A 7 -0.814 3.496 -9.030 1.00 0.00 N ATOM 82 CA GLN A 7 -1.186 2.705 -10.194 1.00 0.00 C ATOM 83 C GLN A 7 -0.255 1.500 -10.369 1.00 0.00 C ATOM 84 O GLN A 7 -0.730 0.383 -10.566 1.00 0.00 O ATOM 85 CB GLN A 7 -1.200 3.609 -11.436 1.00 0.00 C ATOM 86 CG GLN A 7 -1.631 2.884 -12.720 1.00 0.00 C ATOM 87 CD GLN A 7 -3.056 2.340 -12.630 1.00 0.00 C ATOM 88 OE1 GLN A 7 -4.001 3.026 -13.014 1.00 0.00 O ATOM 89 NE2 GLN A 7 -3.197 1.110 -12.119 1.00 0.00 N ATOM 0 H GLN A 7 -0.639 4.478 -9.243 1.00 0.00 H new ATOM 0 HA GLN A 7 -2.187 2.300 -10.050 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -1.875 4.446 -11.258 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -0.204 4.027 -11.582 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -1.560 3.571 -13.563 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -0.943 2.062 -12.919 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -2.376 0.586 -11.816 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -4.126 0.697 -12.033 1.00 0.00 H new ATOM 97 N TRP A 8 1.062 1.722 -10.279 1.00 0.00 N ATOM 98 CA TRP A 8 2.053 0.660 -10.388 1.00 0.00 C ATOM 99 C TRP A 8 1.898 -0.380 -9.275 1.00 0.00 C ATOM 100 O TRP A 8 2.053 -1.571 -9.532 1.00 0.00 O ATOM 101 CB TRP A 8 3.467 1.249 -10.417 1.00 0.00 C ATOM 102 CG TRP A 8 3.962 1.862 -9.143 1.00 0.00 C ATOM 103 CD1 TRP A 8 3.710 3.122 -8.728 1.00 0.00 C ATOM 104 CD2 TRP A 8 4.789 1.261 -8.103 1.00 0.00 C ATOM 105 NE1 TRP A 8 4.342 3.359 -7.525 1.00 0.00 N ATOM 106 CE2 TRP A 8 5.029 2.242 -7.095 1.00 0.00 C ATOM 107 CE3 TRP A 8 5.354 -0.018 -7.900 1.00 0.00 C ATOM 108 CZ2 TRP A 8 5.801 1.974 -5.955 1.00 0.00 C ATOM 109 CZ3 TRP A 8 6.124 -0.299 -6.756 1.00 0.00 C ATOM 110 CH2 TRP A 8 6.355 0.695 -5.789 1.00 0.00 C ATOM 0 H TRP A 8 1.465 2.647 -10.128 1.00 0.00 H new ATOM 0 HA TRP A 8 1.883 0.138 -11.329 1.00 0.00 H new ATOM 0 HB2 TRP A 8 4.160 0.459 -10.707 1.00 0.00 H new ATOM 0 HB3 TRP A 8 3.504 2.008 -11.198 1.00 0.00 H new ATOM 0 HD1 TRP A 8 3.103 3.839 -9.260 1.00 0.00 H new ATOM 0 HE1 TRP A 8 4.306 4.244 -7.019 1.00 0.00 H new ATOM 0 HE3 TRP A 8 5.192 -0.793 -8.635 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 5.967 2.742 -5.214 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 6.541 -1.286 -6.620 1.00 0.00 H new ATOM 0 HH2 TRP A 8 6.958 0.475 -4.920 1.00 0.00 H new ATOM 121 N LEU A 9 1.576 0.056 -8.049 1.00 0.00 N ATOM 122 CA LEU A 9 1.315 -0.848 -6.937 1.00 0.00 C ATOM 123 C LEU A 9 0.071 -1.694 -7.205 1.00 0.00 C ATOM 124 O LEU A 9 0.090 -2.890 -6.939 1.00 0.00 O ATOM 125 CB LEU A 9 1.175 -0.077 -5.617 1.00 0.00 C ATOM 126 CG LEU A 9 2.521 0.398 -5.053 1.00 0.00 C ATOM 127 CD1 LEU A 9 2.279 1.424 -3.942 1.00 0.00 C ATOM 128 CD2 LEU A 9 3.344 -0.768 -4.485 1.00 0.00 C ATOM 0 H LEU A 9 1.491 1.044 -7.808 1.00 0.00 H new ATOM 0 HA LEU A 9 2.170 -1.518 -6.844 1.00 0.00 H new ATOM 0 HB2 LEU A 9 0.528 0.786 -5.774 1.00 0.00 H new ATOM 0 HB3 LEU A 9 0.684 -0.714 -4.881 1.00 0.00 H new ATOM 0 HG LEU A 9 3.083 0.847 -5.872 1.00 0.00 H new ATOM 0 HD11 LEU A 9 3.236 1.760 -3.543 1.00 0.00 H new ATOM 0 HD12 LEU A 9 1.735 2.277 -4.347 1.00 0.00 H new ATOM 0 HD13 LEU A 9 1.694 0.966 -3.145 1.00 0.00 H new ATOM 0 HD21 LEU A 9 4.289 -0.390 -4.096 1.00 0.00 H new ATOM 0 HD22 LEU A 9 2.787 -1.249 -3.681 1.00 0.00 H new ATOM 0 HD23 LEU A 9 3.541 -1.493 -5.275 1.00 0.00 H new ATOM 140 N ALA A 10 -0.999 -1.098 -7.740 1.00 0.00 N ATOM 141 CA ALA A 10 -2.218 -1.820 -8.081 1.00 0.00 C ATOM 142 C ALA A 10 -1.940 -2.918 -9.113 1.00 0.00 C ATOM 143 O ALA A 10 -2.388 -4.052 -8.942 1.00 0.00 O ATOM 144 CB ALA A 10 -3.280 -0.836 -8.569 1.00 0.00 C ATOM 0 H ALA A 10 -1.039 -0.100 -7.947 1.00 0.00 H new ATOM 0 HA ALA A 10 -2.598 -2.317 -7.189 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -4.190 -1.379 -8.823 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -3.496 -0.114 -7.782 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -2.912 -0.312 -9.451 1.00 0.00 H new ATOM 150 N GLU A 11 -1.173 -2.593 -10.163 1.00 0.00 N ATOM 151 CA GLU A 11 -0.716 -3.565 -11.151 1.00 0.00 C ATOM 152 C GLU A 11 0.101 -4.675 -10.483 1.00 0.00 C ATOM 153 O GLU A 11 -0.137 -5.852 -10.739 1.00 0.00 O ATOM 154 CB GLU A 11 0.120 -2.870 -12.234 1.00 0.00 C ATOM 155 CG GLU A 11 -0.722 -1.925 -13.096 1.00 0.00 C ATOM 156 CD GLU A 11 0.152 -1.168 -14.089 1.00 0.00 C ATOM 157 OE1 GLU A 11 0.388 -1.727 -15.182 1.00 0.00 O ATOM 158 OE2 GLU A 11 0.573 -0.045 -13.736 1.00 0.00 O ATOM 0 H GLU A 11 -0.854 -1.642 -10.347 1.00 0.00 H new ATOM 0 HA GLU A 11 -1.592 -4.016 -11.617 1.00 0.00 H new ATOM 0 HB2 GLU A 11 0.927 -2.308 -11.763 1.00 0.00 H new ATOM 0 HB3 GLU A 11 0.585 -3.623 -12.871 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -1.480 -2.495 -13.634 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -1.250 -1.217 -12.457 1.00 0.00 H new ATOM 165 N LYS A 12 1.059 -4.294 -9.629 1.00 0.00 N ATOM 166 CA LYS A 12 1.942 -5.214 -8.923 1.00 0.00 C ATOM 167 C LYS A 12 1.144 -6.205 -8.069 1.00 0.00 C ATOM 168 O LYS A 12 1.431 -7.401 -8.091 1.00 0.00 O ATOM 169 CB LYS A 12 2.940 -4.405 -8.082 1.00 0.00 C ATOM 170 CG LYS A 12 4.015 -5.281 -7.431 1.00 0.00 C ATOM 171 CD LYS A 12 4.996 -4.393 -6.658 1.00 0.00 C ATOM 172 CE LYS A 12 6.086 -5.234 -5.991 1.00 0.00 C ATOM 173 NZ LYS A 12 7.026 -4.384 -5.241 1.00 0.00 N ATOM 0 H LYS A 12 1.241 -3.315 -9.409 1.00 0.00 H new ATOM 0 HA LYS A 12 2.498 -5.810 -9.647 1.00 0.00 H new ATOM 0 HB2 LYS A 12 3.420 -3.659 -8.715 1.00 0.00 H new ATOM 0 HB3 LYS A 12 2.399 -3.864 -7.305 1.00 0.00 H new ATOM 0 HG2 LYS A 12 3.553 -6.003 -6.758 1.00 0.00 H new ATOM 0 HG3 LYS A 12 4.546 -5.851 -8.193 1.00 0.00 H new ATOM 0 HD2 LYS A 12 5.452 -3.672 -7.336 1.00 0.00 H new ATOM 0 HD3 LYS A 12 4.457 -3.822 -5.901 1.00 0.00 H new ATOM 0 HE2 LYS A 12 5.629 -5.959 -5.317 1.00 0.00 H new ATOM 0 HE3 LYS A 12 6.628 -5.800 -6.749 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 7.755 -4.979 -4.799 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 7.478 -3.709 -5.890 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 6.510 -3.863 -4.504 1.00 0.00 H new ATOM 187 N TYR A 13 0.141 -5.713 -7.330 1.00 0.00 N ATOM 188 CA TYR A 13 -0.738 -6.533 -6.508 1.00 0.00 C ATOM 189 C TYR A 13 -1.490 -7.534 -7.386 1.00 0.00 C ATOM 190 O TYR A 13 -1.498 -8.727 -7.085 1.00 0.00 O ATOM 191 CB TYR A 13 -1.726 -5.655 -5.725 1.00 0.00 C ATOM 192 CG TYR A 13 -1.151 -4.577 -4.818 1.00 0.00 C ATOM 193 CD1 TYR A 13 0.156 -4.660 -4.294 1.00 0.00 C ATOM 194 CD2 TYR A 13 -1.961 -3.475 -4.481 1.00 0.00 C ATOM 195 CE1 TYR A 13 0.638 -3.658 -3.435 1.00 0.00 C ATOM 196 CE2 TYR A 13 -1.474 -2.468 -3.631 1.00 0.00 C ATOM 197 CZ TYR A 13 -0.179 -2.566 -3.096 1.00 0.00 C ATOM 198 OH TYR A 13 0.290 -1.602 -2.252 1.00 0.00 O ATOM 0 H TYR A 13 -0.080 -4.718 -7.291 1.00 0.00 H new ATOM 0 HA TYR A 13 -0.130 -7.082 -5.789 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -2.387 -5.171 -6.444 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -2.346 -6.311 -5.114 1.00 0.00 H new ATOM 0 HD1 TYR A 13 0.788 -5.496 -4.554 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -2.963 -3.404 -4.879 1.00 0.00 H new ATOM 0 HE1 TYR A 13 1.639 -3.727 -3.034 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -2.095 -1.618 -3.389 1.00 0.00 H new ATOM 0 HH TYR A 13 -0.399 -0.917 -2.122 1.00 0.00 H new