USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, rem=0, adj=2 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+ 180:sc= 0 (180deg=0) 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= 0.0131 USER MOD Single : A 16 SER OG : rot -78:sc= 0.704 USER MOD ----------------------------------------------------------------- ATOM 36 N LYS A 3 2.230 3.005 -5.846 1.00 44.52 N ATOM 37 CA LYS A 3 1.059 3.186 -6.695 1.00 50.14 C ATOM 38 C LYS A 3 -0.219 3.199 -5.863 1.00 54.23 C ATOM 39 O LYS A 3 -1.210 3.826 -6.240 1.00 3.44 O ATOM 40 CB LYS A 3 0.987 2.073 -7.743 1.00 53.13 C ATOM 41 CG LYS A 3 0.932 0.678 -7.146 1.00 30.23 C ATOM 42 CD LYS A 3 0.593 -0.366 -8.197 1.00 21.03 C ATOM 43 CE LYS A 3 1.130 -1.737 -7.814 1.00 41.34 C ATOM 44 NZ LYS A 3 1.122 -2.677 -8.969 1.00 33.42 N ATOM 0 HA LYS A 3 1.152 4.147 -7.200 1.00 50.14 H new ATOM 0 HB2 LYS A 3 0.105 2.228 -8.365 1.00 53.13 H new ATOM 0 HB3 LYS A 3 1.856 2.145 -8.397 1.00 53.13 H new ATOM 0 HG2 LYS A 3 1.893 0.438 -6.690 1.00 30.23 H new ATOM 0 HG3 LYS A 3 0.187 0.651 -6.351 1.00 30.23 H new ATOM 0 HD2 LYS A 3 -0.488 -0.420 -8.323 1.00 21.03 H new ATOM 0 HD3 LYS A 3 1.011 -0.066 -9.158 1.00 21.03 H new ATOM 0 HE2 LYS A 3 2.147 -1.636 -7.435 1.00 41.34 H new ATOM 0 HE3 LYS A 3 0.528 -2.150 -7.005 1.00 41.34 H new ATOM 0 HZ1 LYS A 3 1.495 -3.600 -8.668 1.00 33.42 H new ATOM 0 HZ2 LYS A 3 0.148 -2.793 -9.315 1.00 33.42 H new ATOM 0 HZ3 LYS A 3 1.717 -2.295 -9.732 1.00 33.42 H new ATOM 58 N ASP A 4 -0.190 2.505 -4.731 1.00 60.33 N ATOM 59 CA ASP A 4 -1.346 2.439 -3.845 1.00 21.25 C ATOM 60 C ASP A 4 -1.578 3.779 -3.154 1.00 30.02 C ATOM 61 O ASP A 4 -2.714 4.143 -2.847 1.00 31.44 O ATOM 62 CB ASP A 4 -1.152 1.339 -2.799 1.00 44.14 C ATOM 63 CG ASP A 4 -2.218 0.265 -2.884 1.00 12.11 C ATOM 64 OD1 ASP A 4 -3.415 0.610 -2.800 1.00 52.44 O ATOM 65 OD2 ASP A 4 -1.856 -0.921 -3.033 1.00 21.03 O ATOM 0 H ASP A 4 0.622 1.980 -4.405 1.00 60.33 H new ATOM 0 HA ASP A 4 -2.223 2.205 -4.449 1.00 21.25 H new ATOM 0 HB2 ASP A 4 -0.171 0.884 -2.932 1.00 44.14 H new ATOM 0 HB3 ASP A 4 -1.165 1.782 -1.803 1.00 44.14 H new ATOM 70 N LEU A 5 -0.495 4.509 -2.911 1.00 50.03 N ATOM 71 CA LEU A 5 -0.580 5.809 -2.255 1.00 40.45 C ATOM 72 C LEU A 5 -1.112 6.869 -3.215 1.00 1.33 C ATOM 73 O LEU A 5 -1.725 7.850 -2.793 1.00 51.25 O ATOM 74 CB LEU A 5 0.793 6.227 -1.727 1.00 25.31 C ATOM 75 CG LEU A 5 0.965 6.197 -0.208 1.00 24.12 C ATOM 76 CD1 LEU A 5 1.724 4.950 0.219 1.00 31.21 C ATOM 77 CD2 LEU A 5 1.683 7.450 0.272 1.00 13.14 C ATOM 0 H LEU A 5 0.452 4.223 -3.158 1.00 50.03 H new ATOM 0 HA LEU A 5 -1.273 5.721 -1.418 1.00 40.45 H new ATOM 0 HB2 LEU A 5 1.545 5.574 -2.171 1.00 25.31 H new ATOM 0 HB3 LEU A 5 1.002 7.238 -2.076 1.00 25.31 H new ATOM 0 HG LEU A 5 -0.024 6.170 0.250 1.00 24.12 H new ATOM 0 HD11 LEU A 5 1.837 4.946 1.303 1.00 31.21 H new ATOM 0 HD12 LEU A 5 1.171 4.063 -0.092 1.00 31.21 H new ATOM 0 HD13 LEU A 5 2.709 4.946 -0.248 1.00 31.21 H new ATOM 0 HD21 LEU A 5 1.797 7.412 1.355 1.00 13.14 H new ATOM 0 HD22 LEU A 5 2.667 7.507 -0.194 1.00 13.14 H new ATOM 0 HD23 LEU A 5 1.101 8.330 -0.001 1.00 13.14 H new ATOM 89 N ARG A 6 -0.875 6.664 -4.506 1.00 63.31 N ATOM 90 CA ARG A 6 -1.331 7.601 -5.525 1.00 42.14 C ATOM 91 C ARG A 6 -2.840 7.808 -5.437 1.00 71.04 C ATOM 92 O ARG A 6 -3.348 8.888 -5.740 1.00 1.44 O ATOM 93 CB ARG A 6 -0.955 7.095 -6.919 1.00 71.41 C ATOM 94 CG ARG A 6 -0.851 8.197 -7.960 1.00 44.21 C ATOM 95 CD ARG A 6 0.594 8.615 -8.186 1.00 61.44 C ATOM 96 NE ARG A 6 1.023 9.638 -7.237 1.00 41.43 N ATOM 97 CZ ARG A 6 2.088 10.410 -7.421 1.00 4.42 C ATOM 98 NH1 ARG A 6 2.829 10.276 -8.512 1.00 73.34 N ATOM 99 NH2 ARG A 6 2.415 11.320 -6.511 1.00 73.14 N ATOM 0 H ARG A 6 -0.370 5.857 -4.871 1.00 63.31 H new ATOM 0 HA ARG A 6 -0.840 8.558 -5.349 1.00 42.14 H new ATOM 0 HB2 ARG A 6 -0.001 6.571 -6.861 1.00 71.41 H new ATOM 0 HB3 ARG A 6 -1.699 6.368 -7.245 1.00 71.41 H new ATOM 0 HG2 ARG A 6 -1.283 7.853 -8.900 1.00 44.21 H new ATOM 0 HG3 ARG A 6 -1.434 9.060 -7.638 1.00 44.21 H new ATOM 0 HD2 ARG A 6 1.242 7.743 -8.096 1.00 61.44 H new ATOM 0 HD3 ARG A 6 0.707 8.993 -9.202 1.00 61.44 H new ATOM 0 HE ARG A 6 0.475 9.767 -6.386 1.00 41.43 H new ATOM 0 HH11 ARG A 6 2.582 9.578 -9.214 1.00 73.34 H new ATOM 0 HH12 ARG A 6 3.646 10.871 -8.650 1.00 73.34 H new ATOM 0 HH21 ARG A 6 1.848 11.427 -5.670 1.00 73.14 H new ATOM 0 HH22 ARG A 6 3.233 11.912 -6.653 1.00 73.14 H new ATOM 113 N HIS A 7 -3.552 6.765 -5.022 1.00 50.01 N ATOM 114 CA HIS A 7 -5.003 6.832 -4.894 1.00 54.33 C ATOM 115 C HIS A 7 -5.403 7.620 -3.650 1.00 74.42 C ATOM 116 O HIS A 7 -6.535 8.089 -3.538 1.00 52.45 O ATOM 117 CB HIS A 7 -5.597 5.425 -4.834 1.00 30.51 C ATOM 118 CG HIS A 7 -6.605 5.153 -5.908 1.00 33.04 C ATOM 119 ND1 HIS A 7 -7.788 5.853 -6.024 1.00 63.21 N ATOM 120 CD2 HIS A 7 -6.602 4.253 -6.918 1.00 64.43 C ATOM 121 CE1 HIS A 7 -8.469 5.393 -7.059 1.00 5.52 C ATOM 122 NE2 HIS A 7 -7.770 4.422 -7.619 1.00 14.20 N ATOM 0 H HIS A 7 -3.148 5.864 -4.769 1.00 50.01 H new ATOM 0 HA HIS A 7 -5.397 7.347 -5.771 1.00 54.33 H new ATOM 0 HB2 HIS A 7 -4.791 4.696 -4.911 1.00 30.51 H new ATOM 0 HB3 HIS A 7 -6.067 5.279 -3.861 1.00 30.51 H new ATOM 0 HD2 HIS A 7 -5.825 3.535 -7.133 1.00 64.43 H new ATOM 0 HE1 HIS A 7 -9.433 5.750 -7.391 1.00 5.52 H new ATOM 0 HE2 HIS A 7 -8.052 3.885 -8.439 1.00 14.20 H new ATOM 130 N ALA A 8 -4.467 7.759 -2.717 1.00 61.34 N ATOM 131 CA ALA A 8 -4.722 8.490 -1.482 1.00 65.24 C ATOM 132 C ALA A 8 -4.720 9.995 -1.725 1.00 40.23 C ATOM 133 O ALA A 8 -5.308 10.759 -0.959 1.00 24.54 O ATOM 134 CB ALA A 8 -3.687 8.122 -0.429 1.00 13.23 C ATOM 0 H ALA A 8 -3.525 7.375 -2.793 1.00 61.34 H new ATOM 0 HA ALA A 8 -5.710 8.209 -1.119 1.00 65.24 H new ATOM 0 HB1 ALA A 8 -3.889 8.675 0.488 1.00 13.23 H new ATOM 0 HB2 ALA A 8 -3.738 7.052 -0.227 1.00 13.23 H new ATOM 0 HB3 ALA A 8 -2.691 8.375 -0.793 1.00 13.23 H new ATOM 140 N PHE A 9 -4.055 10.416 -2.796 1.00 55.43 N ATOM 141 CA PHE A 9 -3.976 11.832 -3.139 1.00 71.52 C ATOM 142 C PHE A 9 -5.359 12.392 -3.461 1.00 24.43 C ATOM 143 O PHE A 9 -5.612 13.584 -3.290 1.00 0.20 O ATOM 144 CB PHE A 9 -3.040 12.037 -4.332 1.00 0.41 C ATOM 145 CG PHE A 9 -1.908 12.984 -4.050 1.00 35.15 C ATOM 146 CD1 PHE A 9 -2.112 14.354 -4.074 1.00 2.35 C ATOM 147 CD2 PHE A 9 -0.642 12.503 -3.759 1.00 42.45 C ATOM 148 CE1 PHE A 9 -1.072 15.227 -3.815 1.00 11.32 C ATOM 149 CE2 PHE A 9 0.402 13.372 -3.499 1.00 72.35 C ATOM 150 CZ PHE A 9 0.186 14.735 -3.526 1.00 51.52 C ATOM 0 H PHE A 9 -3.563 9.798 -3.441 1.00 55.43 H new ATOM 0 HA PHE A 9 -3.578 12.368 -2.277 1.00 71.52 H new ATOM 0 HB2 PHE A 9 -2.630 11.073 -4.632 1.00 0.41 H new ATOM 0 HB3 PHE A 9 -3.617 12.414 -5.176 1.00 0.41 H new ATOM 0 HD1 PHE A 9 -3.094 14.744 -4.297 1.00 2.35 H new ATOM 0 HD2 PHE A 9 -0.468 11.437 -3.735 1.00 42.45 H new ATOM 0 HE1 PHE A 9 -1.243 16.293 -3.839 1.00 11.32 H new ATOM 0 HE2 PHE A 9 1.385 12.985 -3.275 1.00 72.35 H new ATOM 0 HZ PHE A 9 0.999 15.416 -3.322 1.00 51.52 H new ATOM 160 N ARG A 10 -6.249 11.522 -3.928 1.00 3.13 N ATOM 161 CA ARG A 10 -7.605 11.929 -4.275 1.00 42.31 C ATOM 162 C ARG A 10 -8.439 12.168 -3.020 1.00 51.21 C ATOM 163 O ARG A 10 -9.383 12.956 -3.065 1.00 44.12 O ATOM 164 CB ARG A 10 -8.272 10.865 -5.149 1.00 5.12 C ATOM 165 CG ARG A 10 -8.992 11.435 -6.360 1.00 21.02 C ATOM 166 CD ARG A 10 -9.441 10.335 -7.309 1.00 43.45 C ATOM 167 NE ARG A 10 -10.303 9.360 -6.648 1.00 71.45 N ATOM 168 CZ ARG A 10 -11.584 9.579 -6.371 1.00 45.13 C ATOM 169 NH1 ARG A 10 -12.147 10.734 -6.697 1.00 11.34 N ATOM 170 NH2 ARG A 10 -12.303 8.642 -5.768 1.00 31.32 N ATOM 0 H ARG A 10 -6.055 10.531 -4.075 1.00 3.13 H new ATOM 0 HA ARG A 10 -7.545 12.863 -4.834 1.00 42.31 H new ATOM 0 HB2 ARG A 10 -7.515 10.158 -5.487 1.00 5.12 H new ATOM 0 HB3 ARG A 10 -8.985 10.304 -4.544 1.00 5.12 H new ATOM 0 HG2 ARG A 10 -9.858 12.010 -6.032 1.00 21.02 H new ATOM 0 HG3 ARG A 10 -8.332 12.124 -6.886 1.00 21.02 H new ATOM 0 HD2 ARG A 10 -9.973 10.778 -8.151 1.00 43.45 H new ATOM 0 HD3 ARG A 10 -8.566 9.828 -7.716 1.00 43.45 H new ATOM 0 HE ARG A 10 -9.900 8.461 -6.384 1.00 71.45 H new ATOM 0 HH11 ARG A 10 -11.597 11.456 -7.161 1.00 11.34 H new ATOM 0 HH12 ARG A 10 -13.130 10.900 -6.484 1.00 11.34 H new ATOM 0 HH21 ARG A 10 -11.873 7.752 -5.516 1.00 31.32 H new ATOM 0 HH22 ARG A 10 -13.286 8.811 -5.556 1.00 31.32 H new ATOM 198 N MET A 12 -7.576 13.666 -0.423 1.00 54.41 N ATOM 199 CA MET A 12 -7.335 15.053 -0.041 1.00 64.10 C ATOM 200 C MET A 12 -8.124 16.008 -0.931 1.00 62.43 C ATOM 201 O MET A 12 -8.451 17.123 -0.525 1.00 73.14 O ATOM 202 CB MET A 12 -5.841 15.375 -0.126 1.00 33.31 C ATOM 203 CG MET A 12 -5.230 15.777 1.206 1.00 23.44 C ATOM 204 SD MET A 12 -3.562 16.439 1.033 1.00 2.42 S ATOM 205 CE MET A 12 -3.724 17.997 1.903 1.00 33.42 C ATOM 0 HA MET A 12 -7.670 15.184 0.988 1.00 64.10 H new ATOM 0 HB2 MET A 12 -5.311 14.504 -0.511 1.00 33.31 H new ATOM 0 HB3 MET A 12 -5.692 16.182 -0.843 1.00 33.31 H new ATOM 0 HG2 MET A 12 -5.865 16.524 1.682 1.00 23.44 H new ATOM 0 HG3 MET A 12 -5.206 14.910 1.867 1.00 23.44 H new ATOM 0 HE1 MET A 12 -2.771 18.526 1.883 1.00 33.42 H new ATOM 0 HE2 MET A 12 -4.487 18.606 1.419 1.00 33.42 H new ATOM 0 HE3 MET A 12 -4.013 17.808 2.937 1.00 33.42 H new ATOM 215 N PHE A 13 -8.426 15.563 -2.147 1.00 21.04 N ATOM 216 CA PHE A 13 -9.176 16.379 -3.095 1.00 23.24 C ATOM 217 C PHE A 13 -10.629 16.527 -2.654 1.00 50.21 C ATOM 218 O PHE A 13 -11.133 15.770 -1.824 1.00 50.21 O ATOM 219 CB PHE A 13 -9.115 15.759 -4.492 1.00 54.34 C ATOM 220 CG PHE A 13 -8.161 16.459 -5.417 1.00 61.34 C ATOM 221 CD1 PHE A 13 -6.836 16.643 -5.057 1.00 2.22 C ATOM 222 CD2 PHE A 13 -8.588 16.931 -6.648 1.00 15.33 C ATOM 223 CE1 PHE A 13 -5.956 17.287 -5.906 1.00 3.21 C ATOM 224 CE2 PHE A 13 -7.713 17.576 -7.501 1.00 62.32 C ATOM 225 CZ PHE A 13 -6.394 17.753 -7.130 1.00 74.10 C ATOM 0 H PHE A 13 -8.163 14.642 -2.499 1.00 21.04 H new ATOM 0 HA PHE A 13 -8.722 17.369 -3.124 1.00 23.24 H new ATOM 0 HB2 PHE A 13 -8.822 14.713 -4.404 1.00 54.34 H new ATOM 0 HB3 PHE A 13 -10.112 15.775 -4.932 1.00 54.34 H new ATOM 0 HD1 PHE A 13 -6.487 16.279 -4.102 1.00 2.22 H new ATOM 0 HD2 PHE A 13 -9.617 16.793 -6.944 1.00 15.33 H new ATOM 0 HE1 PHE A 13 -4.926 17.426 -5.612 1.00 3.21 H new ATOM 0 HE2 PHE A 13 -8.060 17.941 -8.456 1.00 62.32 H new ATOM 0 HZ PHE A 13 -5.707 18.255 -7.796 1.00 74.10 H new ATOM 235 N PRO A 14 -11.320 17.527 -3.222 1.00 62.11 N ATOM 236 CA PRO A 14 -12.725 17.799 -2.904 1.00 4.11 C ATOM 237 C PRO A 14 -13.668 16.774 -3.523 1.00 74.11 C ATOM 238 O PRO A 14 -14.831 16.670 -3.132 1.00 1.33 O ATOM 239 CB PRO A 14 -12.964 19.183 -3.513 1.00 34.13 C ATOM 240 CG PRO A 14 -11.972 19.287 -4.619 1.00 2.53 C ATOM 241 CD PRO A 14 -10.783 18.468 -4.219 1.00 43.02 C ATOM 0 HA PRO A 14 -12.918 17.751 -1.832 1.00 4.11 H new ATOM 0 HB2 PRO A 14 -13.984 19.281 -3.885 1.00 34.13 H new ATOM 0 HB3 PRO A 14 -12.817 19.971 -2.774 1.00 34.13 H new ATOM 0 HG2 PRO A 14 -12.396 18.920 -5.554 1.00 2.53 H new ATOM 0 HG3 PRO A 14 -11.687 20.326 -4.785 1.00 2.53 H new ATOM 0 HD2 PRO A 14 -10.354 17.944 -5.073 1.00 43.02 H new ATOM 0 HD3 PRO A 14 -9.993 19.090 -3.797 1.00 43.02 H new ATOM 249 N SER A 15 -13.161 16.018 -4.491 1.00 63.22 N ATOM 250 CA SER A 15 -13.960 15.002 -5.167 1.00 10.41 C ATOM 251 C SER A 15 -14.258 13.834 -4.232 1.00 10.54 C ATOM 252 O SER A 15 -15.259 13.136 -4.392 1.00 11.31 O ATOM 253 CB SER A 15 -13.233 14.498 -6.415 1.00 53.42 C ATOM 254 OG SER A 15 -12.429 15.517 -6.984 1.00 14.52 O ATOM 0 H SER A 15 -12.200 16.090 -4.825 1.00 63.22 H new ATOM 0 HA SER A 15 -14.905 15.457 -5.464 1.00 10.41 H new ATOM 0 HB2 SER A 15 -12.611 13.642 -6.156 1.00 53.42 H new ATOM 0 HB3 SER A 15 -13.961 14.153 -7.149 1.00 53.42 H new ATOM 0 HG SER A 15 -11.974 15.169 -7.779 1.00 14.52 H new ATOM 260 N SER A 16 -13.381 13.629 -3.254 1.00 70.53 N ATOM 261 CA SER A 16 -13.547 12.543 -2.295 1.00 2.24 C ATOM 262 C SER A 16 -14.721 12.819 -1.360 1.00 70.24 C ATOM 263 O SER A 16 -15.361 11.894 -0.862 1.00 22.54 O ATOM 264 CB SER A 16 -12.266 12.354 -1.480 1.00 44.30 C ATOM 265 OG SER A 16 -12.130 13.369 -0.500 1.00 35.43 O ATOM 0 H SER A 16 -12.549 14.200 -3.105 1.00 70.53 H new ATOM 0 HA SER A 16 -13.754 11.629 -2.851 1.00 2.24 H new ATOM 0 HB2 SER A 16 -12.280 11.377 -0.997 1.00 44.30 H new ATOM 0 HB3 SER A 16 -11.403 12.368 -2.145 1.00 44.30 H new ATOM 0 HG SER A 16 -11.809 14.192 -0.924 1.00 35.43 H new