USER MOD reduce.3.24.130724 H: found=0, std=0, add=115, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 115 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 Set 1.1: A 11 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 16 SER OG : rot -39:sc= -0.0323 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 USER MOD ----------------------------------------------------------------- ATOM 39 N LYS A 3 6.088 -2.476 -1.441 1.00 32.25 N ATOM 40 CA LYS A 3 6.327 -3.287 -2.629 1.00 5.43 C ATOM 41 C LYS A 3 6.574 -2.404 -3.848 1.00 70.44 C ATOM 42 O LYS A 3 7.123 -2.857 -4.853 1.00 21.11 O ATOM 43 CB LYS A 3 5.137 -4.213 -2.888 1.00 41.22 C ATOM 44 CG LYS A 3 3.882 -3.481 -3.332 1.00 3.24 C ATOM 45 CD LYS A 3 2.633 -4.304 -3.065 1.00 41.13 C ATOM 46 CE LYS A 3 2.608 -5.568 -3.910 1.00 63.52 C ATOM 47 NZ LYS A 3 1.322 -5.719 -4.645 1.00 70.22 N ATOM 0 HA LYS A 3 7.217 -3.892 -2.454 1.00 5.43 H new ATOM 0 HB2 LYS A 3 5.413 -4.940 -3.652 1.00 41.22 H new ATOM 0 HB3 LYS A 3 4.918 -4.773 -1.979 1.00 41.22 H new ATOM 0 HG2 LYS A 3 3.810 -2.528 -2.807 1.00 3.24 H new ATOM 0 HG3 LYS A 3 3.949 -3.254 -4.396 1.00 3.24 H new ATOM 0 HD2 LYS A 3 2.590 -4.570 -2.009 1.00 41.13 H new ATOM 0 HD3 LYS A 3 1.748 -3.704 -3.279 1.00 41.13 H new ATOM 0 HE2 LYS A 3 3.433 -5.545 -4.622 1.00 63.52 H new ATOM 0 HE3 LYS A 3 2.764 -6.436 -3.270 1.00 63.52 H new ATOM 0 HZ1 LYS A 3 1.345 -6.592 -5.209 1.00 70.22 H new ATOM 0 HZ2 LYS A 3 0.537 -5.767 -3.965 1.00 70.22 H new ATOM 0 HZ3 LYS A 3 1.185 -4.903 -5.275 1.00 70.22 H new ATOM 61 N ASP A 4 6.166 -1.144 -3.753 1.00 1.30 N ATOM 62 CA ASP A 4 6.345 -0.197 -4.848 1.00 22.21 C ATOM 63 C ASP A 4 7.796 0.267 -4.933 1.00 52.00 C ATOM 64 O ASP A 4 8.238 0.769 -5.967 1.00 5.41 O ATOM 65 CB ASP A 4 5.421 1.008 -4.665 1.00 70.41 C ATOM 66 CG ASP A 4 4.360 1.092 -5.744 1.00 51.45 C ATOM 67 OD1 ASP A 4 3.633 0.096 -5.942 1.00 61.01 O ATOM 68 OD2 ASP A 4 4.256 2.155 -6.391 1.00 55.41 O ATOM 0 H ASP A 4 5.709 -0.754 -2.929 1.00 1.30 H new ATOM 0 HA ASP A 4 6.089 -0.703 -5.779 1.00 22.21 H new ATOM 0 HB2 ASP A 4 4.939 0.948 -3.689 1.00 70.41 H new ATOM 0 HB3 ASP A 4 6.015 1.922 -4.671 1.00 70.41 H new ATOM 73 N LEU A 5 8.531 0.097 -3.840 1.00 21.12 N ATOM 74 CA LEU A 5 9.932 0.499 -3.790 1.00 5.30 C ATOM 75 C LEU A 5 10.758 -0.274 -4.813 1.00 71.31 C ATOM 76 O LEU A 5 11.857 0.141 -5.181 1.00 12.41 O ATOM 77 CB LEU A 5 10.498 0.275 -2.387 1.00 3.04 C ATOM 78 CG LEU A 5 10.537 1.502 -1.474 1.00 72.35 C ATOM 79 CD1 LEU A 5 9.512 1.369 -0.358 1.00 44.23 C ATOM 80 CD2 LEU A 5 11.932 1.695 -0.900 1.00 5.32 C ATOM 0 H LEU A 5 8.180 -0.317 -2.976 1.00 21.12 H new ATOM 0 HA LEU A 5 9.988 1.560 -4.033 1.00 5.30 H new ATOM 0 HB2 LEU A 5 9.906 -0.498 -1.898 1.00 3.04 H new ATOM 0 HB3 LEU A 5 11.512 -0.113 -2.484 1.00 3.04 H new ATOM 0 HG LEU A 5 10.286 2.381 -2.067 1.00 72.35 H new ATOM 0 HD11 LEU A 5 9.554 2.251 0.282 1.00 44.23 H new ATOM 0 HD12 LEU A 5 8.515 1.280 -0.789 1.00 44.23 H new ATOM 0 HD13 LEU A 5 9.732 0.481 0.234 1.00 44.23 H new ATOM 0 HD21 LEU A 5 11.941 2.572 -0.253 1.00 5.32 H new ATOM 0 HD22 LEU A 5 12.212 0.815 -0.322 1.00 5.32 H new ATOM 0 HD23 LEU A 5 12.644 1.837 -1.713 1.00 5.32 H new ATOM 92 N ARG A 6 10.220 -1.400 -5.270 1.00 72.14 N ATOM 93 CA ARG A 6 10.906 -2.231 -6.252 1.00 62.21 C ATOM 94 C ARG A 6 10.846 -1.597 -7.639 1.00 34.13 C ATOM 95 O ARG A 6 11.600 -1.971 -8.537 1.00 44.43 O ATOM 96 CB ARG A 6 10.286 -3.629 -6.291 1.00 72.13 C ATOM 97 CG ARG A 6 11.297 -4.738 -6.532 1.00 3.22 C ATOM 98 CD ARG A 6 11.100 -5.892 -5.562 1.00 74.20 C ATOM 99 NE ARG A 6 11.934 -7.042 -5.902 1.00 1.42 N ATOM 100 CZ ARG A 6 12.004 -8.143 -5.163 1.00 31.22 C ATOM 101 NH1 ARG A 6 11.292 -8.244 -4.049 1.00 23.33 N ATOM 102 NH2 ARG A 6 12.786 -9.147 -5.538 1.00 44.12 N ATOM 0 H ARG A 6 9.311 -1.758 -4.976 1.00 72.14 H new ATOM 0 HA ARG A 6 11.951 -2.313 -5.954 1.00 62.21 H new ATOM 0 HB2 ARG A 6 9.773 -3.816 -5.348 1.00 72.13 H new ATOM 0 HB3 ARG A 6 9.531 -3.660 -7.077 1.00 72.13 H new ATOM 0 HG2 ARG A 6 11.203 -5.101 -7.555 1.00 3.22 H new ATOM 0 HG3 ARG A 6 12.307 -4.341 -6.426 1.00 3.22 H new ATOM 0 HD2 ARG A 6 11.336 -5.560 -4.551 1.00 74.20 H new ATOM 0 HD3 ARG A 6 10.052 -6.191 -5.563 1.00 74.20 H new ATOM 0 HE ARG A 6 12.493 -6.997 -6.754 1.00 1.42 H new ATOM 0 HH11 ARG A 6 10.689 -7.475 -3.758 1.00 23.33 H new ATOM 0 HH12 ARG A 6 11.348 -9.091 -3.483 1.00 23.33 H new ATOM 0 HH21 ARG A 6 13.334 -9.074 -6.395 1.00 44.12 H new ATOM 0 HH22 ARG A 6 12.839 -9.992 -4.969 1.00 44.12 H new ATOM 116 N HIS A 7 9.942 -0.636 -7.806 1.00 22.45 N ATOM 117 CA HIS A 7 9.783 0.050 -9.083 1.00 30.13 C ATOM 118 C HIS A 7 10.949 1.000 -9.338 1.00 10.21 C ATOM 119 O HIS A 7 11.167 1.441 -10.466 1.00 2.32 O ATOM 120 CB HIS A 7 8.464 0.823 -9.109 1.00 43.32 C ATOM 121 CG HIS A 7 7.736 0.720 -10.414 1.00 15.24 C ATOM 122 ND1 HIS A 7 7.541 1.796 -11.254 1.00 61.11 N ATOM 123 CD2 HIS A 7 7.154 -0.340 -11.021 1.00 60.24 C ATOM 124 CE1 HIS A 7 6.870 1.402 -12.322 1.00 0.03 C ATOM 125 NE2 HIS A 7 6.623 0.110 -12.205 1.00 62.33 N ATOM 0 H HIS A 7 9.309 -0.315 -7.073 1.00 22.45 H new ATOM 0 HA HIS A 7 9.771 -0.701 -9.873 1.00 30.13 H new ATOM 0 HB2 HIS A 7 7.819 0.452 -8.312 1.00 43.32 H new ATOM 0 HB3 HIS A 7 8.663 1.873 -8.895 1.00 43.32 H new ATOM 0 HD2 HIS A 7 7.114 -1.352 -10.645 1.00 60.24 H new ATOM 0 HE1 HIS A 7 6.574 2.030 -13.150 1.00 0.03 H new ATOM 0 HE2 HIS A 7 6.120 -0.461 -12.884 1.00 62.33 H new ATOM 133 N ALA A 8 11.694 1.311 -8.283 1.00 3.55 N ATOM 134 CA ALA A 8 12.838 2.208 -8.393 1.00 2.12 C ATOM 135 C ALA A 8 14.020 1.511 -9.059 1.00 54.32 C ATOM 136 O ALA A 8 14.936 2.163 -9.560 1.00 53.45 O ATOM 137 CB ALA A 8 13.236 2.728 -7.019 1.00 73.22 C ATOM 0 H ALA A 8 11.526 0.955 -7.342 1.00 3.55 H new ATOM 0 HA ALA A 8 12.547 3.052 -9.019 1.00 2.12 H new ATOM 0 HB1 ALA A 8 14.091 3.396 -7.117 1.00 73.22 H new ATOM 0 HB2 ALA A 8 12.400 3.271 -6.579 1.00 73.22 H new ATOM 0 HB3 ALA A 8 13.502 1.889 -6.376 1.00 73.22 H new ATOM 143 N PHE A 9 13.993 0.183 -9.061 1.00 31.44 N ATOM 144 CA PHE A 9 15.063 -0.603 -9.664 1.00 41.11 C ATOM 145 C PHE A 9 15.175 -0.312 -11.158 1.00 4.12 C ATOM 146 O PHE A 9 16.257 -0.400 -11.739 1.00 24.25 O ATOM 147 CB PHE A 9 14.816 -2.096 -9.441 1.00 64.41 C ATOM 148 CG PHE A 9 15.566 -2.659 -8.267 1.00 54.01 C ATOM 149 CD1 PHE A 9 15.099 -2.471 -6.976 1.00 44.31 C ATOM 150 CD2 PHE A 9 16.737 -3.376 -8.455 1.00 15.32 C ATOM 151 CE1 PHE A 9 15.786 -2.987 -5.894 1.00 22.45 C ATOM 152 CE2 PHE A 9 17.427 -3.895 -7.376 1.00 63.13 C ATOM 153 CZ PHE A 9 16.952 -3.700 -6.094 1.00 43.31 C ATOM 0 H PHE A 9 13.242 -0.372 -8.652 1.00 31.44 H new ATOM 0 HA PHE A 9 16.001 -0.322 -9.185 1.00 41.11 H new ATOM 0 HB2 PHE A 9 13.749 -2.262 -9.293 1.00 64.41 H new ATOM 0 HB3 PHE A 9 15.102 -2.642 -10.340 1.00 64.41 H new ATOM 0 HD1 PHE A 9 14.188 -1.915 -6.814 1.00 44.31 H new ATOM 0 HD2 PHE A 9 17.114 -3.531 -9.455 1.00 15.32 H new ATOM 0 HE1 PHE A 9 15.412 -2.833 -4.893 1.00 22.45 H new ATOM 0 HE2 PHE A 9 18.338 -4.453 -7.535 1.00 63.13 H new ATOM 0 HZ PHE A 9 17.491 -4.104 -5.250 1.00 43.31 H new ATOM 163 N ARG A 10 14.050 0.035 -11.773 1.00 73.43 N ATOM 164 CA ARG A 10 14.020 0.337 -13.199 1.00 64.22 C ATOM 165 C ARG A 10 14.479 1.768 -13.461 1.00 52.51 C ATOM 166 O ARG A 10 15.079 2.059 -14.496 1.00 11.33 O ATOM 167 CB ARG A 10 12.611 0.131 -13.757 1.00 12.20 C ATOM 168 CG ARG A 10 12.403 -1.230 -14.401 1.00 43.44 C ATOM 169 CD ARG A 10 11.765 -1.104 -15.776 1.00 10.32 C ATOM 170 NE ARG A 10 10.794 -2.165 -16.028 1.00 23.31 N ATOM 171 CZ ARG A 10 9.911 -2.133 -17.020 1.00 22.43 C ATOM 172 NH1 ARG A 10 9.877 -1.099 -17.848 1.00 40.12 N ATOM 173 NH2 ARG A 10 9.060 -3.138 -17.184 1.00 62.05 N ATOM 0 H ARG A 10 13.147 0.114 -11.306 1.00 73.43 H new ATOM 0 HA ARG A 10 14.705 -0.344 -13.703 1.00 64.22 H new ATOM 0 HB2 ARG A 10 11.888 0.256 -12.951 1.00 12.20 H new ATOM 0 HB3 ARG A 10 12.404 0.907 -14.494 1.00 12.20 H new ATOM 0 HG2 ARG A 10 13.361 -1.742 -14.489 1.00 43.44 H new ATOM 0 HG3 ARG A 10 11.770 -1.844 -13.760 1.00 43.44 H new ATOM 0 HD2 ARG A 10 11.273 -0.135 -15.860 1.00 10.32 H new ATOM 0 HD3 ARG A 10 12.542 -1.134 -16.540 1.00 10.32 H new ATOM 0 HE ARG A 10 10.794 -2.975 -15.408 1.00 23.31 H new ATOM 0 HH11 ARG A 10 10.530 -0.325 -17.725 1.00 40.12 H new ATOM 0 HH12 ARG A 10 9.198 -1.077 -18.609 1.00 40.12 H new ATOM 0 HH21 ARG A 10 9.084 -3.935 -16.548 1.00 62.05 H new ATOM 0 HH22 ARG A 10 8.382 -3.113 -17.946 1.00 62.05 H new ATOM 187 N SER A 11 14.191 2.659 -12.517 1.00 23.53 N ATOM 188 CA SER A 11 14.570 4.061 -12.647 1.00 71.30 C ATOM 189 C SER A 11 16.082 4.228 -12.533 1.00 61.12 C ATOM 190 O SER A 11 16.643 5.226 -12.984 1.00 53.24 O ATOM 191 CB SER A 11 13.871 4.901 -11.577 1.00 55.31 C ATOM 192 OG SER A 11 13.966 6.284 -11.872 1.00 12.10 O ATOM 0 H SER A 11 13.696 2.434 -11.654 1.00 23.53 H new ATOM 0 HA SER A 11 14.257 4.407 -13.632 1.00 71.30 H new ATOM 0 HB2 SER A 11 12.822 4.611 -11.510 1.00 55.31 H new ATOM 0 HB3 SER A 11 14.319 4.702 -10.604 1.00 55.31 H new ATOM 0 HG SER A 11 13.510 6.799 -11.174 1.00 12.10 H new ATOM 198 N MET A 12 16.736 3.243 -11.927 1.00 30.43 N ATOM 199 CA MET A 12 18.184 3.279 -11.754 1.00 54.21 C ATOM 200 C MET A 12 18.895 3.097 -13.091 1.00 43.50 C ATOM 201 O MET A 12 20.044 3.510 -13.255 1.00 55.14 O ATOM 202 CB MET A 12 18.629 2.193 -10.774 1.00 25.42 C ATOM 203 CG MET A 12 19.623 2.684 -9.733 1.00 74.50 C ATOM 204 SD MET A 12 19.634 1.662 -8.247 1.00 71.34 S ATOM 205 CE MET A 12 21.326 1.877 -7.701 1.00 40.12 C ATOM 0 H MET A 12 16.287 2.410 -11.547 1.00 30.43 H new ATOM 0 HA MET A 12 18.453 4.255 -11.349 1.00 54.21 H new ATOM 0 HB2 MET A 12 17.752 1.792 -10.266 1.00 25.42 H new ATOM 0 HB3 MET A 12 19.077 1.372 -11.333 1.00 25.42 H new ATOM 0 HG2 MET A 12 20.622 2.697 -10.168 1.00 74.50 H new ATOM 0 HG3 MET A 12 19.381 3.711 -9.461 1.00 74.50 H new ATOM 0 HE1 MET A 12 21.489 1.304 -6.788 1.00 40.12 H new ATOM 0 HE2 MET A 12 22.006 1.525 -8.477 1.00 40.12 H new ATOM 0 HE3 MET A 12 21.514 2.933 -7.505 1.00 40.12 H new ATOM 215 N PHE A 13 18.207 2.477 -14.043 1.00 55.34 N ATOM 216 CA PHE A 13 18.774 2.240 -15.366 1.00 33.13 C ATOM 217 C PHE A 13 18.676 3.492 -16.232 1.00 42.12 C ATOM 218 O PHE A 13 17.912 4.415 -15.950 1.00 2.35 O ATOM 219 CB PHE A 13 18.056 1.075 -16.050 1.00 54.03 C ATOM 220 CG PHE A 13 18.702 -0.258 -15.800 1.00 15.30 C ATOM 221 CD1 PHE A 13 18.607 -0.866 -14.559 1.00 1.25 C ATOM 222 CD2 PHE A 13 19.402 -0.903 -16.806 1.00 45.41 C ATOM 223 CE1 PHE A 13 19.201 -2.092 -14.325 1.00 42.35 C ATOM 224 CE2 PHE A 13 19.998 -2.129 -16.579 1.00 44.11 C ATOM 225 CZ PHE A 13 19.897 -2.725 -15.337 1.00 54.42 C ATOM 0 H PHE A 13 17.256 2.129 -13.924 1.00 55.34 H new ATOM 0 HA PHE A 13 19.827 1.987 -15.243 1.00 33.13 H new ATOM 0 HB2 PHE A 13 17.024 1.040 -15.702 1.00 54.03 H new ATOM 0 HB3 PHE A 13 18.024 1.259 -17.124 1.00 54.03 H new ATOM 0 HD1 PHE A 13 18.063 -0.376 -13.765 1.00 1.25 H new ATOM 0 HD2 PHE A 13 19.483 -0.442 -17.779 1.00 45.41 H new ATOM 0 HE1 PHE A 13 19.121 -2.555 -13.352 1.00 42.35 H new ATOM 0 HE2 PHE A 13 20.542 -2.621 -17.372 1.00 44.11 H new ATOM 0 HZ PHE A 13 20.361 -3.684 -15.157 1.00 54.42 H new ATOM 235 N PRO A 14 19.469 3.526 -17.314 1.00 31.14 N ATOM 236 CA PRO A 14 19.491 4.659 -18.244 1.00 31.41 C ATOM 237 C PRO A 14 18.258 4.696 -19.140 1.00 40.53 C ATOM 238 O PRO A 14 18.016 5.681 -19.838 1.00 45.14 O ATOM 239 CB PRO A 14 20.750 4.409 -19.077 1.00 65.31 C ATOM 240 CG PRO A 14 20.966 2.936 -19.006 1.00 0.43 C ATOM 241 CD PRO A 14 20.404 2.461 -17.712 1.00 25.33 C ATOM 0 HA PRO A 14 19.492 5.616 -17.722 1.00 31.41 H new ATOM 0 HB2 PRO A 14 20.615 4.740 -20.107 1.00 65.31 H new ATOM 0 HB3 PRO A 14 21.605 4.954 -18.676 1.00 65.31 H new ATOM 0 HG2 PRO A 14 20.477 2.436 -19.842 1.00 0.43 H new ATOM 0 HG3 PRO A 14 22.028 2.701 -19.071 1.00 0.43 H new ATOM 0 HD2 PRO A 14 19.894 1.505 -17.826 1.00 25.33 H new ATOM 0 HD3 PRO A 14 21.186 2.318 -16.966 1.00 25.33 H new ATOM 249 N SER A 15 17.481 3.619 -19.116 1.00 33.53 N ATOM 250 CA SER A 15 16.274 3.528 -19.929 1.00 71.42 C ATOM 251 C SER A 15 15.194 4.471 -19.407 1.00 25.11 C ATOM 252 O SER A 15 14.327 4.916 -20.158 1.00 72.33 O ATOM 253 CB SER A 15 15.749 2.091 -19.942 1.00 31.32 C ATOM 254 OG SER A 15 16.677 1.214 -20.557 1.00 53.24 O ATOM 0 H SER A 15 17.666 2.796 -18.542 1.00 33.53 H new ATOM 0 HA SER A 15 16.529 3.824 -20.947 1.00 71.42 H new ATOM 0 HB2 SER A 15 15.555 1.762 -18.921 1.00 31.32 H new ATOM 0 HB3 SER A 15 14.799 2.052 -20.475 1.00 31.32 H new ATOM 0 HG SER A 15 16.319 0.302 -20.551 1.00 53.24 H new ATOM 260 N SER A 16 15.255 4.772 -18.114 1.00 24.44 N ATOM 261 CA SER A 16 14.282 5.659 -17.488 1.00 74.24 C ATOM 262 C SER A 16 14.479 7.098 -17.956 1.00 74.51 C ATOM 263 O SER A 16 13.537 7.890 -17.973 1.00 62.31 O ATOM 264 CB SER A 16 14.398 5.585 -15.965 1.00 12.43 C ATOM 265 OG SER A 16 13.152 5.853 -15.345 1.00 1.43 O ATOM 0 H SER A 16 15.969 4.414 -17.479 1.00 24.44 H new ATOM 0 HA SER A 16 13.285 5.332 -17.785 1.00 74.24 H new ATOM 0 HB2 SER A 16 14.748 4.595 -15.671 1.00 12.43 H new ATOM 0 HB3 SER A 16 15.142 6.302 -15.619 1.00 12.43 H new ATOM 0 HG SER A 16 12.694 6.572 -15.828 1.00 1.43 H new