USER MOD reduce.3.24.130724 H: found=0, std=0, add=125, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 123 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 LYS N :NH3+ 171:sc= -0.79 (180deg=-0.91) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 GLN : amide:sc= 0 K(o=0,f=-0.85) USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 1.728 0.278 -0.128 1.00 12.13 N ATOM 2 CA LYS A 1 2.368 0.158 -1.432 1.00 72.43 C ATOM 3 C LYS A 1 3.255 -1.082 -1.491 1.00 2.44 C ATOM 4 O LYS A 1 3.971 -1.300 -2.469 1.00 2.40 O ATOM 5 CB LYS A 1 3.198 1.407 -1.733 1.00 43.32 C ATOM 6 CG LYS A 1 4.198 1.751 -0.642 1.00 72.43 C ATOM 7 CD LYS A 1 3.624 2.754 0.344 1.00 30.11 C ATOM 8 CE LYS A 1 3.476 4.131 -0.284 1.00 41.23 C ATOM 9 NZ LYS A 1 4.473 5.097 0.255 1.00 22.20 N ATOM 0 H1 LYS A 1 1.254 1.201 -0.057 1.00 12.13 H new ATOM 0 H2 LYS A 1 1.026 -0.481 -0.015 1.00 12.13 H new ATOM 0 H3 LYS A 1 2.446 0.200 0.620 1.00 12.13 H new ATOM 0 HA LYS A 1 1.586 0.060 -2.185 1.00 72.43 H new ATOM 0 HB2 LYS A 1 3.733 1.260 -2.671 1.00 43.32 H new ATOM 0 HB3 LYS A 1 2.526 2.253 -1.878 1.00 43.32 H new ATOM 0 HG2 LYS A 1 4.487 0.843 -0.112 1.00 72.43 H new ATOM 0 HG3 LYS A 1 5.103 2.159 -1.092 1.00 72.43 H new ATOM 0 HD2 LYS A 1 2.652 2.406 0.694 1.00 30.11 H new ATOM 0 HD3 LYS A 1 4.273 2.819 1.218 1.00 30.11 H new ATOM 0 HE2 LYS A 1 3.595 4.052 -1.365 1.00 41.23 H new ATOM 0 HE3 LYS A 1 2.470 4.507 -0.101 1.00 41.23 H new ATOM 0 HZ1 LYS A 1 4.339 6.023 -0.198 1.00 22.20 H new ATOM 0 HZ2 LYS A 1 4.344 5.192 1.283 1.00 22.20 H new ATOM 0 HZ3 LYS A 1 5.434 4.751 0.058 1.00 22.20 H new ATOM 23 N LEU A 2 3.203 -1.891 -0.439 1.00 34.23 N ATOM 24 CA LEU A 2 4.001 -3.110 -0.371 1.00 32.40 C ATOM 25 C LEU A 2 3.680 -4.037 -1.540 1.00 4.23 C ATOM 26 O LEU A 2 4.482 -4.897 -1.902 1.00 4.54 O ATOM 27 CB LEU A 2 3.750 -3.835 0.953 1.00 52.04 C ATOM 28 CG LEU A 2 4.943 -4.587 1.543 1.00 60.10 C ATOM 29 CD1 LEU A 2 5.283 -5.801 0.692 1.00 42.31 C ATOM 30 CD2 LEU A 2 6.147 -3.665 1.665 1.00 2.24 C ATOM 0 H LEU A 2 2.617 -1.725 0.379 1.00 34.23 H new ATOM 0 HA LEU A 2 5.053 -2.830 -0.431 1.00 32.40 H new ATOM 0 HB2 LEU A 2 3.409 -3.104 1.686 1.00 52.04 H new ATOM 0 HB3 LEU A 2 2.935 -4.544 0.807 1.00 52.04 H new ATOM 0 HG LEU A 2 4.673 -4.933 2.541 1.00 60.10 H new ATOM 0 HD11 LEU A 2 6.135 -6.324 1.128 1.00 42.31 H new ATOM 0 HD12 LEU A 2 4.425 -6.472 0.656 1.00 42.31 H new ATOM 0 HD13 LEU A 2 5.534 -5.478 -0.319 1.00 42.31 H new ATOM 0 HD21 LEU A 2 6.987 -4.217 2.087 1.00 2.24 H new ATOM 0 HD22 LEU A 2 6.419 -3.289 0.679 1.00 2.24 H new ATOM 0 HD23 LEU A 2 5.899 -2.827 2.317 1.00 2.24 H new ATOM 42 N GLY A 3 2.502 -3.853 -2.128 1.00 21.31 N ATOM 43 CA GLY A 3 2.097 -4.678 -3.251 1.00 62.40 C ATOM 44 C GLY A 3 3.036 -4.549 -4.434 1.00 41.50 C ATOM 45 O GLY A 3 3.018 -5.378 -5.344 1.00 41.41 O ATOM 0 H GLY A 3 1.821 -3.148 -1.847 1.00 21.31 H new ATOM 0 HA2 GLY A 3 2.056 -5.721 -2.936 1.00 62.40 H new ATOM 0 HA3 GLY A 3 1.089 -4.398 -3.559 1.00 62.40 H new ATOM 49 N PHE A 4 3.858 -3.504 -4.423 1.00 70.42 N ATOM 50 CA PHE A 4 4.807 -3.267 -5.505 1.00 33.00 C ATOM 51 C PHE A 4 6.068 -4.105 -5.316 1.00 1.53 C ATOM 52 O PHE A 4 6.693 -4.534 -6.286 1.00 32.44 O ATOM 53 CB PHE A 4 5.172 -1.783 -5.575 1.00 1.21 C ATOM 54 CG PHE A 4 6.639 -1.536 -5.779 1.00 44.32 C ATOM 55 CD1 PHE A 4 7.239 -1.814 -6.997 1.00 3.22 C ATOM 56 CD2 PHE A 4 7.419 -1.025 -4.754 1.00 12.21 C ATOM 57 CE1 PHE A 4 8.589 -1.588 -7.187 1.00 65.10 C ATOM 58 CE2 PHE A 4 8.769 -0.797 -4.938 1.00 45.54 C ATOM 59 CZ PHE A 4 9.355 -1.078 -6.157 1.00 42.41 C ATOM 0 H PHE A 4 3.886 -2.809 -3.677 1.00 70.42 H new ATOM 0 HA PHE A 4 4.334 -3.562 -6.441 1.00 33.00 H new ATOM 0 HB2 PHE A 4 4.617 -1.318 -6.390 1.00 1.21 H new ATOM 0 HB3 PHE A 4 4.854 -1.295 -4.654 1.00 1.21 H new ATOM 0 HD1 PHE A 4 6.645 -2.212 -7.807 1.00 3.22 H new ATOM 0 HD2 PHE A 4 6.966 -0.802 -3.799 1.00 12.21 H new ATOM 0 HE1 PHE A 4 9.045 -1.810 -8.141 1.00 65.10 H new ATOM 0 HE2 PHE A 4 9.365 -0.400 -4.130 1.00 45.54 H new ATOM 0 HZ PHE A 4 10.410 -0.899 -6.304 1.00 42.41 H new ATOM 69 N PHE A 5 6.437 -4.332 -4.059 1.00 42.34 N ATOM 70 CA PHE A 5 7.625 -5.116 -3.741 1.00 73.15 C ATOM 71 C PHE A 5 7.433 -6.577 -4.136 1.00 60.55 C ATOM 72 O PHE A 5 8.236 -7.143 -4.879 1.00 40.42 O ATOM 73 CB PHE A 5 7.942 -5.017 -2.248 1.00 64.20 C ATOM 74 CG PHE A 5 8.242 -3.618 -1.790 1.00 63.43 C ATOM 75 CD1 PHE A 5 7.229 -2.681 -1.675 1.00 52.33 C ATOM 76 CD2 PHE A 5 9.538 -3.241 -1.476 1.00 31.24 C ATOM 77 CE1 PHE A 5 7.501 -1.393 -1.254 1.00 43.30 C ATOM 78 CE2 PHE A 5 9.816 -1.955 -1.053 1.00 43.04 C ATOM 79 CZ PHE A 5 8.797 -1.029 -0.944 1.00 20.33 C ATOM 0 H PHE A 5 5.931 -3.984 -3.245 1.00 42.34 H new ATOM 0 HA PHE A 5 8.461 -4.711 -4.310 1.00 73.15 H new ATOM 0 HB2 PHE A 5 7.097 -5.404 -1.679 1.00 64.20 H new ATOM 0 HB3 PHE A 5 8.796 -5.655 -2.023 1.00 64.20 H new ATOM 0 HD1 PHE A 5 6.214 -2.960 -1.917 1.00 52.33 H new ATOM 0 HD2 PHE A 5 10.339 -3.960 -1.563 1.00 31.24 H new ATOM 0 HE1 PHE A 5 6.701 -0.672 -1.168 1.00 43.30 H new ATOM 0 HE2 PHE A 5 10.830 -1.674 -0.808 1.00 43.04 H new ATOM 0 HZ PHE A 5 9.013 -0.023 -0.617 1.00 20.33 H new ATOM 89 N LYS A 6 6.363 -7.184 -3.634 1.00 23.52 N ATOM 90 CA LYS A 6 6.063 -8.580 -3.933 1.00 44.41 C ATOM 91 C LYS A 6 5.965 -8.804 -5.439 1.00 31.24 C ATOM 92 O LYS A 6 5.977 -9.942 -5.908 1.00 33.31 O ATOM 93 CB LYS A 6 4.755 -8.998 -3.258 1.00 2.32 C ATOM 94 CG LYS A 6 4.663 -8.581 -1.800 1.00 52.42 C ATOM 95 CD LYS A 6 6.001 -8.720 -1.094 1.00 42.14 C ATOM 96 CE LYS A 6 5.822 -9.046 0.381 1.00 43.45 C ATOM 97 NZ LYS A 6 5.674 -10.509 0.611 1.00 35.33 N ATOM 0 H LYS A 6 5.688 -6.731 -3.018 1.00 23.52 H new ATOM 0 HA LYS A 6 6.877 -9.192 -3.544 1.00 44.41 H new ATOM 0 HB2 LYS A 6 3.918 -8.563 -3.805 1.00 2.32 H new ATOM 0 HB3 LYS A 6 4.651 -10.081 -3.325 1.00 2.32 H new ATOM 0 HG2 LYS A 6 4.323 -7.547 -1.737 1.00 52.42 H new ATOM 0 HG3 LYS A 6 3.917 -9.193 -1.292 1.00 52.42 H new ATOM 0 HD2 LYS A 6 6.586 -9.505 -1.573 1.00 42.14 H new ATOM 0 HD3 LYS A 6 6.566 -7.793 -1.197 1.00 42.14 H new ATOM 0 HE2 LYS A 6 6.680 -8.675 0.942 1.00 43.45 H new ATOM 0 HE3 LYS A 6 4.943 -8.527 0.764 1.00 43.45 H new ATOM 0 HZ1 LYS A 6 5.554 -10.690 1.628 1.00 35.33 H new ATOM 0 HZ2 LYS A 6 4.841 -10.859 0.097 1.00 35.33 H new ATOM 0 HZ3 LYS A 6 6.524 -11.002 0.269 1.00 35.33 H new ATOM 111 N ARG A 7 5.869 -7.712 -6.190 1.00 63.31 N ATOM 112 CA ARG A 7 5.769 -7.791 -7.643 1.00 3.25 C ATOM 113 C ARG A 7 7.135 -8.061 -8.268 1.00 33.44 C ATOM 114 O ARG A 7 7.282 -8.963 -9.092 1.00 22.22 O ATOM 115 CB ARG A 7 5.187 -6.493 -8.206 1.00 33.32 C ATOM 116 CG ARG A 7 3.682 -6.543 -8.418 1.00 4.43 C ATOM 117 CD ARG A 7 3.288 -7.677 -9.350 1.00 61.41 C ATOM 118 NE ARG A 7 2.576 -7.194 -10.530 1.00 45.12 N ATOM 119 CZ ARG A 7 1.310 -6.792 -10.512 1.00 24.44 C ATOM 120 NH1 ARG A 7 0.620 -6.816 -9.380 1.00 25.13 N ATOM 121 NH2 ARG A 7 0.732 -6.366 -11.627 1.00 40.40 N ATOM 0 H ARG A 7 5.858 -6.763 -5.817 1.00 63.31 H new ATOM 0 HA ARG A 7 5.104 -8.618 -7.892 1.00 3.25 H new ATOM 0 HB2 ARG A 7 5.423 -5.674 -7.527 1.00 33.32 H new ATOM 0 HB3 ARG A 7 5.672 -6.269 -9.156 1.00 33.32 H new ATOM 0 HG2 ARG A 7 3.182 -6.670 -7.458 1.00 4.43 H new ATOM 0 HG3 ARG A 7 3.340 -5.595 -8.832 1.00 4.43 H new ATOM 0 HD2 ARG A 7 4.182 -8.217 -9.662 1.00 61.41 H new ATOM 0 HD3 ARG A 7 2.659 -8.386 -8.812 1.00 61.41 H new ATOM 0 HE ARG A 7 3.079 -7.164 -11.417 1.00 45.12 H new ATOM 0 HH11 ARG A 7 1.061 -7.144 -8.521 1.00 25.13 H new ATOM 0 HH12 ARG A 7 -0.352 -6.507 -9.369 1.00 25.13 H new ATOM 0 HH21 ARG A 7 1.260 -6.347 -12.500 1.00 40.40 H new ATOM 0 HH22 ARG A 7 -0.240 -6.058 -11.612 1.00 40.40 H new ATOM 135 N GLN A 8 8.129 -7.274 -7.870 1.00 14.34 N ATOM 136 CA GLN A 8 9.481 -7.428 -8.392 1.00 61.11 C ATOM 137 C GLN A 8 10.306 -8.353 -7.503 1.00 51.11 C ATOM 138 O GLN A 8 11.315 -8.910 -7.936 1.00 40.53 O ATOM 139 CB GLN A 8 10.166 -6.065 -8.504 1.00 52.14 C ATOM 140 CG GLN A 8 11.132 -5.964 -9.674 1.00 10.23 C ATOM 141 CD GLN A 8 11.871 -4.641 -9.707 1.00 44.21 C ATOM 142 OE1 GLN A 8 11.523 -3.704 -8.988 1.00 42.54 O ATOM 143 NE2 GLN A 8 12.899 -4.558 -10.544 1.00 51.51 N ATOM 0 H GLN A 8 8.023 -6.523 -7.188 1.00 14.34 H new ATOM 0 HA GLN A 8 9.411 -7.874 -9.384 1.00 61.11 H new ATOM 0 HB2 GLN A 8 9.404 -5.292 -8.605 1.00 52.14 H new ATOM 0 HB3 GLN A 8 10.706 -5.862 -7.579 1.00 52.14 H new ATOM 0 HG2 GLN A 8 11.854 -6.778 -9.615 1.00 10.23 H new ATOM 0 HG3 GLN A 8 10.582 -6.092 -10.606 1.00 10.23 H new ATOM 0 HE21 GLN A 8 13.152 -5.360 -11.121 1.00 51.51 H new ATOM 0 HE22 GLN A 8 13.435 -3.693 -10.609 1.00 51.51 H new ATOM 152 N TYR A 9 9.870 -8.512 -6.258 1.00 43.13 N ATOM 153 CA TYR A 9 10.570 -9.367 -5.307 1.00 61.21 C ATOM 154 C TYR A 9 10.231 -10.836 -5.543 1.00 43.14 C ATOM 155 O TYR A 9 11.113 -11.696 -5.552 1.00 14.51 O ATOM 156 CB TYR A 9 10.209 -8.973 -3.874 1.00 24.32 C ATOM 157 CG TYR A 9 11.011 -7.805 -3.347 1.00 42.40 C ATOM 158 CD1 TYR A 9 10.770 -6.512 -3.797 1.00 33.32 C ATOM 159 CD2 TYR A 9 12.011 -7.993 -2.401 1.00 12.45 C ATOM 160 CE1 TYR A 9 11.500 -5.441 -3.319 1.00 62.40 C ATOM 161 CE2 TYR A 9 12.745 -6.928 -1.916 1.00 41.40 C ATOM 162 CZ TYR A 9 12.486 -5.654 -2.378 1.00 64.24 C ATOM 163 OH TYR A 9 13.217 -4.591 -1.899 1.00 53.23 O ATOM 0 H TYR A 9 9.035 -8.060 -5.884 1.00 43.13 H new ATOM 0 HA TYR A 9 11.641 -9.232 -5.455 1.00 61.21 H new ATOM 0 HB2 TYR A 9 9.149 -8.724 -3.831 1.00 24.32 H new ATOM 0 HB3 TYR A 9 10.362 -9.832 -3.221 1.00 24.32 H new ATOM 0 HD1 TYR A 9 9.998 -6.342 -4.533 1.00 33.32 H new ATOM 0 HD2 TYR A 9 12.218 -8.989 -2.039 1.00 12.45 H new ATOM 0 HE1 TYR A 9 11.300 -4.443 -3.680 1.00 62.40 H new ATOM 0 HE2 TYR A 9 13.517 -7.092 -1.179 1.00 41.40 H new ATOM 0 HH TYR A 9 13.870 -4.912 -1.242 1.00 53.23 H new ATOM 173 N LYS A 10 8.947 -11.116 -5.736 1.00 31.33 N ATOM 174 CA LYS A 10 8.488 -12.480 -5.974 1.00 43.34 C ATOM 175 C LYS A 10 9.070 -13.030 -7.273 1.00 12.22 C ATOM 176 O LYS A 10 9.362 -14.221 -7.378 1.00 32.25 O ATOM 177 CB LYS A 10 6.960 -12.523 -6.029 1.00 75.31 C ATOM 178 CG LYS A 10 6.398 -13.919 -6.240 1.00 40.34 C ATOM 179 CD LYS A 10 6.264 -14.248 -7.718 1.00 15.23 C ATOM 180 CE LYS A 10 4.833 -14.619 -8.078 1.00 42.01 C ATOM 181 NZ LYS A 10 4.583 -14.506 -9.542 1.00 12.03 N ATOM 0 H LYS A 10 8.205 -10.416 -5.732 1.00 31.33 H new ATOM 0 HA LYS A 10 8.833 -13.103 -5.149 1.00 43.34 H new ATOM 0 HB2 LYS A 10 6.560 -12.116 -5.101 1.00 75.31 H new ATOM 0 HB3 LYS A 10 6.615 -11.876 -6.836 1.00 75.31 H new ATOM 0 HG2 LYS A 10 7.049 -14.651 -5.761 1.00 40.34 H new ATOM 0 HG3 LYS A 10 5.423 -13.996 -5.759 1.00 40.34 H new ATOM 0 HD2 LYS A 10 6.580 -13.391 -8.313 1.00 15.23 H new ATOM 0 HD3 LYS A 10 6.930 -15.074 -7.970 1.00 15.23 H new ATOM 0 HE2 LYS A 10 4.629 -15.639 -7.752 1.00 42.01 H new ATOM 0 HE3 LYS A 10 4.143 -13.969 -7.540 1.00 42.01 H new ATOM 0 HZ1 LYS A 10 3.597 -14.767 -9.747 1.00 12.03 H new ATOM 0 HZ2 LYS A 10 4.753 -13.527 -9.849 1.00 12.03 H new ATOM 0 HZ3 LYS A 10 5.224 -15.145 -10.054 1.00 12.03 H new ATOM 195 N ASP A 11 9.237 -12.155 -8.258 1.00 54.14 N ATOM 196 CA ASP A 11 9.786 -12.553 -9.549 1.00 40.23 C ATOM 197 C ASP A 11 11.262 -12.917 -9.423 1.00 1.22 C ATOM 198 O ASP A 11 11.724 -13.891 -10.016 1.00 42.34 O ATOM 199 CB ASP A 11 9.611 -11.428 -10.571 1.00 1.13 C ATOM 200 CG ASP A 11 9.178 -11.942 -11.929 1.00 54.15 C ATOM 201 OD1 ASP A 11 9.507 -13.101 -12.258 1.00 11.34 O ATOM 202 OD2 ASP A 11 8.510 -11.185 -12.665 1.00 52.02 O ATOM 0 H ASP A 11 9.000 -11.165 -8.187 1.00 54.14 H new ATOM 0 HA ASP A 11 9.241 -13.433 -9.892 1.00 40.23 H new ATOM 0 HB2 ASP A 11 8.871 -10.718 -10.202 1.00 1.13 H new ATOM 0 HB3 ASP A 11 10.551 -10.885 -10.674 1.00 1.13 H new ATOM 207 N MET A 12 11.997 -12.127 -8.646 1.00 74.02 N ATOM 208 CA MET A 12 13.421 -12.367 -8.442 1.00 55.31 C ATOM 209 C MET A 12 13.645 -13.589 -7.557 1.00 53.40 C ATOM 210 O MET A 12 14.570 -14.368 -7.782 1.00 4.30 O ATOM 211 CB MET A 12 14.081 -11.139 -7.813 1.00 1.41 C ATOM 212 CG MET A 12 15.314 -10.660 -8.563 1.00 33.30 C ATOM 213 SD MET A 12 15.111 -9.004 -9.247 1.00 65.31 S ATOM 214 CE MET A 12 15.974 -9.175 -10.808 1.00 34.13 C ATOM 0 H MET A 12 11.630 -11.316 -8.148 1.00 74.02 H new ATOM 0 HA MET A 12 13.875 -12.557 -9.414 1.00 55.31 H new ATOM 0 HB2 MET A 12 13.354 -10.328 -7.770 1.00 1.41 H new ATOM 0 HB3 MET A 12 14.359 -11.373 -6.785 1.00 1.41 H new ATOM 0 HG2 MET A 12 16.170 -10.668 -7.889 1.00 33.30 H new ATOM 0 HG3 MET A 12 15.537 -11.358 -9.370 1.00 33.30 H new ATOM 0 HE1 MET A 12 15.936 -8.230 -11.350 1.00 34.13 H new ATOM 0 HE2 MET A 12 17.013 -9.445 -10.621 1.00 34.13 H new ATOM 0 HE3 MET A 12 15.498 -9.954 -11.404 1.00 34.13 H new ATOM 224 N MET A 13 12.792 -13.749 -6.550 1.00 71.25 N ATOM 225 CA MET A 13 12.898 -14.877 -5.633 1.00 34.45 C ATOM 226 C MET A 13 12.683 -16.197 -6.366 1.00 73.34 C ATOM 227 O MET A 13 13.230 -17.230 -5.979 1.00 50.22 O ATOM 228 CB MET A 13 11.878 -14.738 -4.500 1.00 63.31 C ATOM 229 CG MET A 13 11.960 -15.852 -3.469 1.00 74.20 C ATOM 230 SD MET A 13 10.474 -15.969 -2.454 1.00 1.54 S ATOM 231 CE MET A 13 10.853 -17.412 -1.463 1.00 43.21 C ATOM 0 H MET A 13 12.021 -13.112 -6.349 1.00 71.25 H new ATOM 0 HA MET A 13 13.903 -14.876 -5.211 1.00 34.45 H new ATOM 0 HB2 MET A 13 12.029 -13.781 -4.001 1.00 63.31 H new ATOM 0 HB3 MET A 13 10.875 -14.721 -4.925 1.00 63.31 H new ATOM 0 HG2 MET A 13 12.123 -16.802 -3.978 1.00 74.20 H new ATOM 0 HG3 MET A 13 12.823 -15.683 -2.825 1.00 74.20 H new ATOM 0 HE1 MET A 13 10.026 -17.613 -0.782 1.00 43.21 H new ATOM 0 HE2 MET A 13 11.004 -18.272 -2.115 1.00 43.21 H new ATOM 0 HE3 MET A 13 11.760 -17.230 -0.887 1.00 43.21 H new