USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 110 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 3 LYS NZ :NH3+ -158:sc= -0.024 (180deg=-0.222) USER MOD Single : A 7 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 36 N LYS A 3 2.016 2.604 -4.307 1.00 61.54 N ATOM 37 CA LYS A 3 0.864 2.638 -5.201 1.00 2.24 C ATOM 38 C LYS A 3 -0.436 2.735 -4.408 1.00 42.15 C ATOM 39 O LYS A 3 -1.425 3.290 -4.887 1.00 34.41 O ATOM 40 CB LYS A 3 0.842 1.391 -6.087 1.00 21.44 C ATOM 41 CG LYS A 3 0.822 1.701 -7.573 1.00 61.33 C ATOM 42 CD LYS A 3 2.228 1.852 -8.130 1.00 54.14 C ATOM 43 CE LYS A 3 2.350 1.227 -9.511 1.00 62.44 C ATOM 44 NZ LYS A 3 2.248 -0.258 -9.459 1.00 22.11 N ATOM 0 HA LYS A 3 0.951 3.522 -5.833 1.00 2.24 H new ATOM 0 HB2 LYS A 3 1.717 0.781 -5.863 1.00 21.44 H new ATOM 0 HB3 LYS A 3 -0.035 0.794 -5.837 1.00 21.44 H new ATOM 0 HG2 LYS A 3 0.303 0.904 -8.105 1.00 61.33 H new ATOM 0 HG3 LYS A 3 0.260 2.619 -7.747 1.00 61.33 H new ATOM 0 HD2 LYS A 3 2.488 2.909 -8.184 1.00 54.14 H new ATOM 0 HD3 LYS A 3 2.941 1.383 -7.453 1.00 54.14 H new ATOM 0 HE2 LYS A 3 1.568 1.622 -10.159 1.00 62.44 H new ATOM 0 HE3 LYS A 3 3.305 1.510 -9.955 1.00 62.44 H new ATOM 0 HZ1 LYS A 3 2.692 -0.666 -10.306 1.00 22.11 H new ATOM 0 HZ2 LYS A 3 2.734 -0.610 -8.610 1.00 22.11 H new ATOM 0 HZ3 LYS A 3 1.246 -0.536 -9.425 1.00 22.11 H new ATOM 58 N ASP A 4 -0.426 2.194 -3.195 1.00 64.03 N ATOM 59 CA ASP A 4 -1.603 2.222 -2.336 1.00 33.13 C ATOM 60 C ASP A 4 -1.844 3.626 -1.789 1.00 23.42 C ATOM 61 O ASP A 4 -2.986 4.028 -1.563 1.00 4.25 O ATOM 62 CB ASP A 4 -1.442 1.232 -1.181 1.00 61.01 C ATOM 63 CG ASP A 4 -2.397 0.060 -1.286 1.00 35.43 C ATOM 64 OD1 ASP A 4 -2.435 -0.582 -2.357 1.00 13.31 O ATOM 65 OD2 ASP A 4 -3.107 -0.217 -0.296 1.00 61.12 O ATOM 0 H ASP A 4 0.385 1.731 -2.785 1.00 64.03 H new ATOM 0 HA ASP A 4 -2.466 1.932 -2.935 1.00 33.13 H new ATOM 0 HB2 ASP A 4 -0.417 0.861 -1.164 1.00 61.01 H new ATOM 0 HB3 ASP A 4 -1.609 1.750 -0.237 1.00 61.01 H new ATOM 70 N LEU A 5 -0.761 4.366 -1.577 1.00 72.15 N ATOM 71 CA LEU A 5 -0.854 5.725 -1.056 1.00 3.13 C ATOM 72 C LEU A 5 -1.336 6.691 -2.134 1.00 22.52 C ATOM 73 O LEU A 5 -1.952 7.713 -1.834 1.00 41.53 O ATOM 74 CB LEU A 5 0.504 6.180 -0.518 1.00 64.33 C ATOM 75 CG LEU A 5 0.574 7.617 -0.001 1.00 25.24 C ATOM 76 CD1 LEU A 5 1.427 7.690 1.256 1.00 3.34 C ATOM 77 CD2 LEU A 5 1.123 8.544 -1.075 1.00 4.42 C ATOM 0 H LEU A 5 0.191 4.048 -1.758 1.00 72.15 H new ATOM 0 HA LEU A 5 -1.580 5.726 -0.243 1.00 3.13 H new ATOM 0 HB2 LEU A 5 0.795 5.510 0.291 1.00 64.33 H new ATOM 0 HB3 LEU A 5 1.244 6.064 -1.310 1.00 64.33 H new ATOM 0 HG LEU A 5 -0.436 7.943 0.250 1.00 25.24 H new ATOM 0 HD11 LEU A 5 1.466 8.720 1.610 1.00 3.34 H new ATOM 0 HD12 LEU A 5 0.991 7.057 2.029 1.00 3.34 H new ATOM 0 HD13 LEU A 5 2.436 7.345 1.031 1.00 3.34 H new ATOM 0 HD21 LEU A 5 1.166 9.563 -0.689 1.00 4.42 H new ATOM 0 HD22 LEU A 5 2.125 8.221 -1.357 1.00 4.42 H new ATOM 0 HD23 LEU A 5 0.472 8.514 -1.949 1.00 4.42 H new ATOM 89 N ARG A 6 -1.053 6.357 -3.389 1.00 1.22 N ATOM 90 CA ARG A 6 -1.459 7.194 -4.512 1.00 5.15 C ATOM 91 C ARG A 6 -2.967 7.422 -4.502 1.00 52.14 C ATOM 92 O ARG A 6 -3.450 8.472 -4.928 1.00 44.20 O ATOM 93 CB ARG A 6 -1.037 6.550 -5.834 1.00 33.14 C ATOM 94 CG ARG A 6 0.463 6.581 -6.076 1.00 11.52 C ATOM 95 CD ARG A 6 0.870 7.796 -6.895 1.00 15.40 C ATOM 96 NE ARG A 6 1.175 7.446 -8.280 1.00 35.25 N ATOM 97 CZ ARG A 6 1.766 8.273 -9.134 1.00 1.21 C ATOM 98 NH1 ARG A 6 2.115 9.493 -8.747 1.00 72.44 N ATOM 99 NH2 ARG A 6 2.010 7.881 -10.378 1.00 4.22 N ATOM 0 H ARG A 6 -0.545 5.513 -3.654 1.00 1.22 H new ATOM 0 HA ARG A 6 -0.963 8.159 -4.412 1.00 5.15 H new ATOM 0 HB2 ARG A 6 -1.377 5.515 -5.849 1.00 33.14 H new ATOM 0 HB3 ARG A 6 -1.539 7.062 -6.654 1.00 33.14 H new ATOM 0 HG2 ARG A 6 0.987 6.593 -5.120 1.00 11.52 H new ATOM 0 HG3 ARG A 6 0.768 5.672 -6.595 1.00 11.52 H new ATOM 0 HD2 ARG A 6 0.066 8.532 -6.876 1.00 15.40 H new ATOM 0 HD3 ARG A 6 1.742 8.265 -6.439 1.00 15.40 H new ATOM 0 HE ARG A 6 0.920 6.515 -8.609 1.00 35.25 H new ATOM 0 HH11 ARG A 6 1.929 9.798 -7.791 1.00 72.44 H new ATOM 0 HH12 ARG A 6 2.569 10.126 -9.405 1.00 72.44 H new ATOM 0 HH21 ARG A 6 1.743 6.944 -10.679 1.00 4.22 H new ATOM 0 HH22 ARG A 6 2.464 8.517 -11.033 1.00 4.22 H new ATOM 113 N HIS A 7 -3.707 6.431 -4.015 1.00 54.41 N ATOM 114 CA HIS A 7 -5.162 6.524 -3.950 1.00 63.15 C ATOM 115 C HIS A 7 -5.598 7.433 -2.806 1.00 1.15 C ATOM 116 O HIS A 7 -6.727 7.922 -2.784 1.00 31.41 O ATOM 117 CB HIS A 7 -5.775 5.134 -3.776 1.00 1.33 C ATOM 118 CG HIS A 7 -7.135 4.998 -4.388 1.00 40.41 C ATOM 119 ND1 HIS A 7 -7.337 4.594 -5.691 1.00 2.21 N ATOM 120 CD2 HIS A 7 -8.366 5.214 -3.868 1.00 3.32 C ATOM 121 CE1 HIS A 7 -8.633 4.569 -5.946 1.00 63.10 C ATOM 122 NE2 HIS A 7 -9.279 4.941 -4.856 1.00 33.51 N ATOM 0 H HIS A 7 -3.324 5.555 -3.660 1.00 54.41 H new ATOM 0 HA HIS A 7 -5.516 6.954 -4.887 1.00 63.15 H new ATOM 0 HB2 HIS A 7 -5.110 4.394 -4.221 1.00 1.33 H new ATOM 0 HB3 HIS A 7 -5.840 4.905 -2.712 1.00 1.33 H new ATOM 0 HD2 HIS A 7 -8.588 5.540 -2.863 1.00 3.32 H new ATOM 0 HE1 HIS A 7 -9.087 4.292 -6.886 1.00 63.10 H new ATOM 0 HE2 HIS A 7 -10.292 5.014 -4.763 1.00 33.51 H new ATOM 130 N ALA A 8 -4.695 7.655 -1.855 1.00 73.45 N ATOM 131 CA ALA A 8 -4.987 8.506 -0.709 1.00 23.45 C ATOM 132 C ALA A 8 -4.957 9.980 -1.097 1.00 62.11 C ATOM 133 O ALA A 8 -5.563 10.820 -0.432 1.00 21.03 O ATOM 134 CB ALA A 8 -3.997 8.234 0.415 1.00 35.21 C ATOM 0 H ALA A 8 -3.756 7.257 -1.857 1.00 73.45 H new ATOM 0 HA ALA A 8 -5.992 8.270 -0.359 1.00 23.45 H new ATOM 0 HB1 ALA A 8 -4.226 8.876 1.265 1.00 35.21 H new ATOM 0 HB2 ALA A 8 -4.070 7.190 0.719 1.00 35.21 H new ATOM 0 HB3 ALA A 8 -2.985 8.441 0.067 1.00 35.21 H new ATOM 140 N PHE A 9 -4.247 10.288 -2.178 1.00 34.13 N ATOM 141 CA PHE A 9 -4.137 11.662 -2.654 1.00 32.21 C ATOM 142 C PHE A 9 -5.492 12.187 -3.119 1.00 74.52 C ATOM 143 O PHE A 9 -5.745 13.391 -3.097 1.00 4.35 O ATOM 144 CB PHE A 9 -3.124 11.748 -3.797 1.00 73.05 C ATOM 145 CG PHE A 9 -2.087 12.816 -3.600 1.00 62.10 C ATOM 146 CD1 PHE A 9 -2.457 14.103 -3.245 1.00 53.11 C ATOM 147 CD2 PHE A 9 -0.741 12.533 -3.769 1.00 31.43 C ATOM 148 CE1 PHE A 9 -1.505 15.088 -3.064 1.00 25.33 C ATOM 149 CE2 PHE A 9 0.216 13.513 -3.588 1.00 43.22 C ATOM 150 CZ PHE A 9 -0.166 14.792 -3.234 1.00 51.12 C ATOM 0 H PHE A 9 -3.740 9.605 -2.740 1.00 34.13 H new ATOM 0 HA PHE A 9 -3.793 12.281 -1.825 1.00 32.21 H new ATOM 0 HB2 PHE A 9 -2.626 10.784 -3.903 1.00 73.05 H new ATOM 0 HB3 PHE A 9 -3.656 11.937 -4.730 1.00 73.05 H new ATOM 0 HD1 PHE A 9 -3.502 14.339 -3.108 1.00 53.11 H new ATOM 0 HD2 PHE A 9 -0.436 11.534 -4.046 1.00 31.43 H new ATOM 0 HE1 PHE A 9 -1.807 16.088 -2.790 1.00 25.33 H new ATOM 0 HE2 PHE A 9 1.262 13.279 -3.723 1.00 43.22 H new ATOM 0 HZ PHE A 9 0.580 15.559 -3.090 1.00 51.12 H new ATOM 160 N ARG A 10 -6.361 11.273 -3.541 1.00 44.13 N ATOM 161 CA ARG A 10 -7.689 11.643 -4.014 1.00 33.21 C ATOM 162 C ARG A 10 -8.571 12.100 -2.855 1.00 43.23 C ATOM 163 O ARG A 10 -9.490 12.888 -3.073 1.00 3.55 O ATOM 164 CB ARG A 10 -8.345 10.462 -4.732 1.00 51.25 C ATOM 165 CG ARG A 10 -9.049 10.849 -6.023 1.00 11.43 C ATOM 166 CD ARG A 10 -9.570 9.627 -6.762 1.00 24.41 C ATOM 167 NE ARG A 10 -10.697 9.951 -7.631 1.00 51.54 N ATOM 168 CZ ARG A 10 -11.292 9.067 -8.424 1.00 53.33 C ATOM 169 NH1 ARG A 10 -10.870 7.811 -8.457 1.00 2.03 N ATOM 170 NH2 ARG A 10 -12.313 9.439 -9.187 1.00 2.25 N ATOM 0 H ARG A 10 -6.169 10.272 -3.565 1.00 44.13 H new ATOM 0 HA ARG A 10 -7.580 12.471 -4.714 1.00 33.21 H new ATOM 0 HB2 ARG A 10 -7.584 9.714 -4.953 1.00 51.25 H new ATOM 0 HB3 ARG A 10 -9.066 9.995 -4.061 1.00 51.25 H new ATOM 0 HG2 ARG A 10 -9.878 11.521 -5.799 1.00 11.43 H new ATOM 0 HG3 ARG A 10 -8.359 11.397 -6.665 1.00 11.43 H new ATOM 0 HD2 ARG A 10 -8.766 9.194 -7.357 1.00 24.41 H new ATOM 0 HD3 ARG A 10 -9.875 8.870 -6.040 1.00 24.41 H new ATOM 0 HE ARG A 10 -11.047 10.909 -7.629 1.00 51.54 H new ATOM 0 HH11 ARG A 10 -10.086 7.521 -7.872 1.00 2.03 H new ATOM 0 HH12 ARG A 10 -11.329 7.135 -9.067 1.00 2.03 H new ATOM 0 HH21 ARG A 10 -12.641 10.404 -9.165 1.00 2.25 H new ATOM 0 HH22 ARG A 10 -12.769 8.759 -9.796 1.00 2.25 H new ATOM 198 N MET A 12 -7.689 13.923 -0.418 1.00 44.50 N ATOM 199 CA MET A 12 -7.363 15.329 -0.208 1.00 4.24 C ATOM 200 C MET A 12 -8.060 16.209 -1.240 1.00 11.52 C ATOM 201 O MET A 12 -8.318 17.388 -0.993 1.00 23.23 O ATOM 202 CB MET A 12 -5.849 15.540 -0.280 1.00 10.14 C ATOM 203 CG MET A 12 -5.225 15.925 1.052 1.00 30.10 C ATOM 204 SD MET A 12 -4.933 14.501 2.119 1.00 12.35 S ATOM 205 CE MET A 12 -3.745 15.182 3.274 1.00 65.33 C ATOM 0 HA MET A 12 -7.716 15.613 0.783 1.00 4.24 H new ATOM 0 HB2 MET A 12 -5.380 14.625 -0.641 1.00 10.14 H new ATOM 0 HB3 MET A 12 -5.633 16.319 -1.012 1.00 10.14 H new ATOM 0 HG2 MET A 12 -4.281 16.439 0.872 1.00 30.10 H new ATOM 0 HG3 MET A 12 -5.879 16.630 1.565 1.00 30.10 H new ATOM 0 HE1 MET A 12 -3.465 14.419 4.000 1.00 65.33 H new ATOM 0 HE2 MET A 12 -2.858 15.510 2.732 1.00 65.33 H new ATOM 0 HE3 MET A 12 -4.188 16.032 3.793 1.00 65.33 H new ATOM 215 N PHE A 13 -8.363 15.630 -2.397 1.00 1.41 N ATOM 216 CA PHE A 13 -9.030 16.363 -3.467 1.00 45.11 C ATOM 217 C PHE A 13 -10.476 16.674 -3.094 1.00 72.34 C ATOM 218 O PHE A 13 -11.053 16.074 -2.187 1.00 23.40 O ATOM 219 CB PHE A 13 -8.988 15.558 -4.768 1.00 4.42 C ATOM 220 CG PHE A 13 -7.940 16.034 -5.734 1.00 14.24 C ATOM 221 CD1 PHE A 13 -6.639 16.255 -5.312 1.00 13.34 C ATOM 222 CD2 PHE A 13 -8.257 16.260 -7.064 1.00 22.25 C ATOM 223 CE1 PHE A 13 -5.674 16.694 -6.198 1.00 60.02 C ATOM 224 CE2 PHE A 13 -7.296 16.698 -7.955 1.00 4.11 C ATOM 225 CZ PHE A 13 -6.002 16.914 -7.522 1.00 12.44 C ATOM 0 H PHE A 13 -8.157 14.656 -2.618 1.00 1.41 H new ATOM 0 HA PHE A 13 -8.501 17.305 -3.613 1.00 45.11 H new ATOM 0 HB2 PHE A 13 -8.804 14.510 -4.532 1.00 4.42 H new ATOM 0 HB3 PHE A 13 -9.965 15.609 -5.249 1.00 4.42 H new ATOM 0 HD1 PHE A 13 -6.376 16.082 -4.279 1.00 13.34 H new ATOM 0 HD2 PHE A 13 -9.267 16.092 -7.408 1.00 22.25 H new ATOM 0 HE1 PHE A 13 -4.664 16.865 -5.856 1.00 60.02 H new ATOM 0 HE2 PHE A 13 -7.556 16.871 -8.989 1.00 4.11 H new ATOM 0 HZ PHE A 13 -5.248 17.254 -8.217 1.00 12.44 H new ATOM 235 N PRO A 14 -11.078 17.635 -3.811 1.00 21.12 N ATOM 236 CA PRO A 14 -12.464 18.048 -3.574 1.00 74.03 C ATOM 237 C PRO A 14 -13.470 17.019 -4.080 1.00 40.43 C ATOM 238 O PRO A 14 -14.644 17.051 -3.710 1.00 64.44 O ATOM 239 CB PRO A 14 -12.587 19.351 -4.368 1.00 63.12 C ATOM 240 CG PRO A 14 -11.567 19.233 -5.448 1.00 53.53 C ATOM 241 CD PRO A 14 -10.451 18.392 -4.907 1.00 51.22 C ATOM 0 HA PRO A 14 -12.680 18.158 -2.511 1.00 74.03 H new ATOM 0 HB2 PRO A 14 -13.589 19.470 -4.781 1.00 63.12 H new ATOM 0 HB3 PRO A 14 -12.397 20.219 -3.737 1.00 63.12 H new ATOM 0 HG2 PRO A 14 -11.999 18.775 -6.338 1.00 53.53 H new ATOM 0 HG3 PRO A 14 -11.201 20.217 -5.742 1.00 53.53 H new ATOM 0 HD2 PRO A 14 -10.045 17.728 -5.670 1.00 51.22 H new ATOM 0 HD3 PRO A 14 -9.626 19.007 -4.547 1.00 51.22 H new ATOM 249 N SER A 15 -13.002 16.109 -4.928 1.00 33.41 N ATOM 250 CA SER A 15 -13.862 15.072 -5.487 1.00 51.23 C ATOM 251 C SER A 15 -14.262 14.061 -4.417 1.00 3.44 C ATOM 252 O SER A 15 -15.309 13.421 -4.511 1.00 42.35 O ATOM 253 CB SER A 15 -13.153 14.358 -6.639 1.00 44.24 C ATOM 254 OG SER A 15 -13.021 15.210 -7.764 1.00 14.41 O ATOM 0 H SER A 15 -12.033 16.069 -5.243 1.00 33.41 H new ATOM 0 HA SER A 15 -14.765 15.550 -5.866 1.00 51.23 H new ATOM 0 HB2 SER A 15 -12.167 14.026 -6.313 1.00 44.24 H new ATOM 0 HB3 SER A 15 -13.714 13.466 -6.918 1.00 44.24 H new ATOM 0 HG SER A 15 -12.563 14.730 -8.486 1.00 14.41 H new ATOM 260 N SER A 16 -13.419 13.924 -3.398 1.00 31.31 N ATOM 261 CA SER A 16 -13.681 12.988 -2.310 1.00 50.42 C ATOM 262 C SER A 16 -14.811 13.494 -1.419 1.00 55.22 C ATOM 263 O SER A 16 -15.569 12.707 -0.853 1.00 61.23 O ATOM 264 CB SER A 16 -12.416 12.775 -1.477 1.00 1.22 C ATOM 265 OG SER A 16 -12.439 13.568 -0.302 1.00 53.05 O ATOM 0 H SER A 16 -12.549 14.449 -3.303 1.00 31.31 H new ATOM 0 HA SER A 16 -13.984 12.037 -2.747 1.00 50.42 H new ATOM 0 HB2 SER A 16 -12.327 11.723 -1.207 1.00 1.22 H new ATOM 0 HB3 SER A 16 -11.538 13.027 -2.072 1.00 1.22 H new ATOM 0 HG SER A 16 -11.620 13.412 0.214 1.00 53.05 H new