USER MOD reduce.3.24.130724 H: found=0, std=0, add=87, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 84 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 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -1.986 5.311 3.690 1.00 0.00 N ATOM 2 CA ALA A 1 -2.228 4.510 2.503 1.00 0.00 C ATOM 3 C ALA A 1 -3.423 3.587 2.750 1.00 0.00 C ATOM 4 O ALA A 1 -3.406 2.777 3.674 1.00 0.00 O ATOM 5 CB ALA A 1 -0.958 3.735 2.142 1.00 0.00 C ATOM 0 H1 ALA A 1 -1.174 5.940 3.525 1.00 0.00 H new ATOM 0 H2 ALA A 1 -2.829 5.882 3.901 1.00 0.00 H new ATOM 0 H3 ALA A 1 -1.781 4.685 4.495 1.00 0.00 H new ATOM 0 HA ALA A 1 -2.474 5.148 1.654 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -1.140 3.134 1.251 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -0.147 4.436 1.947 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -0.682 3.082 2.970 1.00 0.00 H new ATOM 11 N LYS A 2 -4.433 3.742 1.906 1.00 0.00 N ATOM 12 CA LYS A 2 -5.634 2.931 2.021 1.00 0.00 C ATOM 13 C LYS A 2 -5.423 1.606 1.286 1.00 0.00 C ATOM 14 O LYS A 2 -6.174 0.653 1.490 1.00 0.00 O ATOM 15 CB LYS A 2 -6.856 3.715 1.538 1.00 0.00 C ATOM 16 CG LYS A 2 -7.375 4.651 2.630 1.00 0.00 C ATOM 17 CD LYS A 2 -7.282 6.114 2.189 1.00 0.00 C ATOM 18 CE LYS A 2 -8.156 7.009 3.070 1.00 0.00 C ATOM 19 NZ LYS A 2 -7.485 8.303 3.323 1.00 0.00 N ATOM 0 H LYS A 2 -4.445 4.416 1.141 1.00 0.00 H new ATOM 0 HA LYS A 2 -5.831 2.687 3.065 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -6.594 4.294 0.652 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -7.644 3.022 1.244 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -8.410 4.403 2.864 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -6.798 4.505 3.543 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -6.246 6.448 2.240 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -7.595 6.205 1.149 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -9.117 7.180 2.585 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -8.362 6.508 4.016 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -8.092 8.898 3.922 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -6.579 8.136 3.806 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -7.311 8.787 2.419 1.00 0.00 H new ATOM 32 N PHE A 3 -4.398 1.588 0.448 1.00 0.00 N ATOM 33 CA PHE A 3 -4.079 0.394 -0.317 1.00 0.00 C ATOM 34 C PHE A 3 -3.616 -0.738 0.600 1.00 0.00 C ATOM 35 O PHE A 3 -3.763 -1.913 0.265 1.00 0.00 O ATOM 36 CB PHE A 3 -2.937 0.764 -1.267 1.00 0.00 C ATOM 37 CG PHE A 3 -3.393 1.097 -2.689 1.00 0.00 C ATOM 38 CD1 PHE A 3 -4.017 0.151 -3.441 1.00 0.00 C ATOM 39 CD2 PHE A 3 -3.176 2.337 -3.201 1.00 0.00 C ATOM 40 CE1 PHE A 3 -4.441 0.458 -4.761 1.00 0.00 C ATOM 41 CE2 PHE A 3 -3.599 2.645 -4.521 1.00 0.00 C ATOM 42 CZ PHE A 3 -4.222 1.699 -5.274 1.00 0.00 C ATOM 0 H PHE A 3 -3.778 2.380 0.281 1.00 0.00 H new ATOM 0 HA PHE A 3 -4.962 0.050 -0.855 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -2.401 1.621 -0.858 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -2.230 -0.064 -1.308 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -4.190 -0.834 -3.034 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -2.682 3.089 -2.604 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -4.937 -0.293 -5.358 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -3.426 3.631 -4.927 1.00 0.00 H new ATOM 0 HZ PHE A 3 -4.543 1.933 -6.278 1.00 0.00 H new ATOM 52 N ASP A 4 -3.066 -0.347 1.740 1.00 0.00 N ATOM 53 CA ASP A 4 -2.581 -1.314 2.709 1.00 0.00 C ATOM 54 C ASP A 4 -3.740 -1.761 3.603 1.00 0.00 C ATOM 55 O ASP A 4 -3.689 -2.834 4.202 1.00 0.00 O ATOM 56 CB ASP A 4 -1.502 -0.703 3.605 1.00 0.00 C ATOM 57 CG ASP A 4 -2.028 0.105 4.792 1.00 0.00 C ATOM 58 OD1 ASP A 4 -3.142 0.649 4.751 1.00 0.00 O ATOM 59 OD2 ASP A 4 -1.233 0.166 5.806 1.00 0.00 O ATOM 0 H ASP A 4 -2.945 0.628 2.014 1.00 0.00 H new ATOM 0 HA ASP A 4 -2.160 -2.157 2.161 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -0.868 -1.505 3.983 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -0.869 -0.057 2.997 1.00 0.00 H new ATOM 65 N LYS A 5 -4.758 -0.916 3.662 1.00 0.00 N ATOM 66 CA LYS A 5 -5.929 -1.209 4.472 1.00 0.00 C ATOM 67 C LYS A 5 -6.778 -2.269 3.767 1.00 0.00 C ATOM 68 O LYS A 5 -7.470 -3.049 4.419 1.00 0.00 O ATOM 69 CB LYS A 5 -6.692 0.076 4.795 1.00 0.00 C ATOM 70 CG LYS A 5 -7.454 -0.056 6.116 1.00 0.00 C ATOM 71 CD LYS A 5 -8.175 1.246 6.466 1.00 0.00 C ATOM 72 CE LYS A 5 -9.322 0.992 7.447 1.00 0.00 C ATOM 73 NZ LYS A 5 -10.610 1.432 6.864 1.00 0.00 N ATOM 0 H LYS A 5 -4.797 -0.028 3.162 1.00 0.00 H new ATOM 0 HA LYS A 5 -5.633 -1.626 5.435 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -5.995 0.912 4.855 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -7.390 0.301 3.989 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -8.177 -0.868 6.043 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -6.761 -0.318 6.915 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -7.468 1.951 6.903 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -8.564 1.706 5.558 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -9.371 -0.069 7.692 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -9.136 1.526 8.379 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -11.378 1.253 7.542 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -10.566 2.449 6.652 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -10.793 0.904 5.987 1.00 0.00 H new ATOM 86 N PHE A 6 -6.696 -2.262 2.445 1.00 0.00 N ATOM 87 CA PHE A 6 -7.450 -3.213 1.644 1.00 0.00 C ATOM 88 C PHE A 6 -7.020 -4.650 1.951 1.00 0.00 C ATOM 89 O PHE A 6 -7.838 -5.567 1.915 1.00 0.00 O ATOM 90 CB PHE A 6 -7.144 -2.904 0.178 1.00 0.00 C ATOM 91 CG PHE A 6 -8.201 -2.036 -0.509 1.00 0.00 C ATOM 92 CD1 PHE A 6 -9.518 -2.348 -0.390 1.00 0.00 C ATOM 93 CD2 PHE A 6 -7.821 -0.952 -1.236 1.00 0.00 C ATOM 94 CE1 PHE A 6 -10.499 -1.543 -1.029 1.00 0.00 C ATOM 95 CE2 PHE A 6 -8.801 -0.146 -1.873 1.00 0.00 C ATOM 96 CZ PHE A 6 -10.119 -0.458 -1.755 1.00 0.00 C ATOM 0 H PHE A 6 -6.120 -1.614 1.908 1.00 0.00 H new ATOM 0 HA PHE A 6 -8.514 -3.125 1.865 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -6.179 -2.400 0.117 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -7.048 -3.842 -0.368 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -9.819 -3.208 0.190 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -6.774 -0.704 -1.329 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -11.546 -1.793 -0.938 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -8.499 0.715 -2.451 1.00 0.00 H new ATOM 0 HZ PHE A 6 -10.864 0.156 -2.238 1.00 0.00 H new ATOM 106 N TYR A 7 -5.737 -4.799 2.245 1.00 0.00 N ATOM 107 CA TYR A 7 -5.189 -6.108 2.558 1.00 0.00 C ATOM 108 C TYR A 7 -5.598 -6.552 3.964 1.00 0.00 C ATOM 109 O TYR A 7 -5.663 -7.748 4.247 1.00 0.00 O ATOM 110 CB TYR A 7 -3.667 -5.951 2.508 1.00 0.00 C ATOM 111 CG TYR A 7 -2.935 -7.168 1.941 1.00 0.00 C ATOM 112 CD1 TYR A 7 -3.131 -8.415 2.501 1.00 0.00 C ATOM 113 CD2 TYR A 7 -2.078 -7.020 0.869 1.00 0.00 C ATOM 114 CE1 TYR A 7 -2.441 -9.561 1.967 1.00 0.00 C ATOM 115 CE2 TYR A 7 -1.388 -8.167 0.336 1.00 0.00 C ATOM 116 CZ TYR A 7 -1.603 -9.380 0.910 1.00 0.00 C ATOM 117 OH TYR A 7 -0.952 -10.462 0.407 1.00 0.00 O ATOM 0 H TYR A 7 -5.061 -4.035 2.273 1.00 0.00 H new ATOM 0 HA TYR A 7 -5.556 -6.856 1.855 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -3.422 -5.078 1.903 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -3.299 -5.755 3.515 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -3.802 -8.531 3.339 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -1.925 -6.045 0.430 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -2.585 -10.542 2.396 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -0.714 -8.065 -0.502 1.00 0.00 H new ATOM 0 HH TYR A 7 -0.389 -10.184 -0.346 1.00 0.00 H new ATOM 127 N GLY A 8 -5.864 -5.566 4.808 1.00 0.00 N ATOM 128 CA GLY A 8 -6.264 -5.840 6.177 1.00 0.00 C ATOM 129 C GLY A 8 -7.724 -6.297 6.240 1.00 0.00 C ATOM 130 O GLY A 8 -8.107 -7.036 7.145 1.00 0.00 O ATOM 0 H GLY A 8 -5.810 -4.576 4.570 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -5.619 -6.610 6.601 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -6.133 -4.944 6.784 1.00 0.00 H new ATOM 134 N LEU A 9 -8.497 -5.836 5.268 1.00 0.00 N ATOM 135 CA LEU A 9 -9.905 -6.189 5.201 1.00 0.00 C ATOM 136 C LEU A 9 -10.059 -7.523 4.469 1.00 0.00 C ATOM 137 O LEU A 9 -11.073 -8.203 4.617 1.00 0.00 O ATOM 138 CB LEU A 9 -10.713 -5.049 4.578 1.00 0.00 C ATOM 139 CG LEU A 9 -11.937 -4.584 5.370 1.00 0.00 C ATOM 140 CD1 LEU A 9 -11.900 -3.071 5.597 1.00 0.00 C ATOM 141 CD2 LEU A 9 -13.233 -5.030 4.689 1.00 0.00 C ATOM 0 H LEU A 9 -8.175 -5.221 4.520 1.00 0.00 H new ATOM 0 HA LEU A 9 -10.311 -6.327 6.203 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -10.050 -4.195 4.437 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -11.043 -5.363 3.588 1.00 0.00 H new ATOM 0 HG LEU A 9 -11.910 -5.058 6.351 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -12.781 -2.766 6.162 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -11.002 -2.809 6.156 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -11.891 -2.559 4.635 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -14.087 -4.687 5.272 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -13.283 -4.604 3.687 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -13.253 -6.118 4.622 1.00 0.00 H new ATOM 153 N MET A 10 -9.036 -7.858 3.695 1.00 0.00 N ATOM 154 CA MET A 10 -9.046 -9.100 2.940 1.00 0.00 C ATOM 155 C MET A 10 -8.758 -10.296 3.848 1.00 0.00 C ATOM 156 O MET A 10 -9.221 -10.341 4.986 1.00 0.00 O ATOM 157 CB MET A 10 -7.990 -9.032 1.834 1.00 0.00 C ATOM 158 CG MET A 10 -8.564 -8.397 0.565 1.00 0.00 C ATOM 159 SD MET A 10 -9.442 -9.623 -0.388 1.00 0.00 S ATOM 160 CE MET A 10 -10.790 -8.630 -1.006 1.00 0.00 C ATOM 0 H MET A 10 -8.196 -7.292 3.575 1.00 0.00 H new ATOM 0 HA MET A 10 -10.036 -9.231 2.503 1.00 0.00 H new ATOM 0 HB2 MET A 10 -7.134 -8.453 2.179 1.00 0.00 H new ATOM 0 HB3 MET A 10 -7.627 -10.035 1.611 1.00 0.00 H new ATOM 0 HG2 MET A 10 -9.236 -7.580 0.829 1.00 0.00 H new ATOM 0 HG3 MET A 10 -7.760 -7.968 -0.032 1.00 0.00 H new ATOM 0 HE1 MET A 10 -11.441 -9.246 -1.626 1.00 0.00 H new ATOM 0 HE2 MET A 10 -11.360 -8.229 -0.168 1.00 0.00 H new ATOM 0 HE3 MET A 10 -10.393 -7.808 -1.601 1.00 0.00 H new TER 170 MET A 10