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= -0.012 X(o=-0.012,f=-0.017) USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 15 SER OG : rot 180:sc= 0.134 USER MOD Single : A 16 SER OG : rot -83:sc= 0.197 USER MOD ----------------------------------------------------------------- ATOM 36 N LYS A 3 2.269 2.980 -5.030 1.00 12.33 N ATOM 37 CA LYS A 3 1.172 2.818 -5.977 1.00 23.41 C ATOM 38 C LYS A 3 -0.169 2.768 -5.253 1.00 33.41 C ATOM 39 O LYS A 3 -1.200 3.145 -5.810 1.00 74.41 O ATOM 40 CB LYS A 3 1.367 1.542 -6.800 1.00 44.43 C ATOM 41 CG LYS A 3 0.487 1.476 -8.036 1.00 72.40 C ATOM 42 CD LYS A 3 0.198 0.039 -8.438 1.00 42.01 C ATOM 43 CE LYS A 3 -1.219 -0.370 -8.067 1.00 11.41 C ATOM 44 NZ LYS A 3 -1.770 -1.380 -9.011 1.00 72.44 N ATOM 0 HA LYS A 3 1.172 3.679 -6.646 1.00 23.41 H new ATOM 0 HB2 LYS A 3 2.411 1.471 -7.104 1.00 44.43 H new ATOM 0 HB3 LYS A 3 1.159 0.678 -6.169 1.00 44.43 H new ATOM 0 HG2 LYS A 3 -0.451 1.997 -7.844 1.00 72.40 H new ATOM 0 HG3 LYS A 3 0.977 1.994 -8.861 1.00 72.40 H new ATOM 0 HD2 LYS A 3 0.341 -0.075 -9.513 1.00 42.01 H new ATOM 0 HD3 LYS A 3 0.910 -0.627 -7.949 1.00 42.01 H new ATOM 0 HE2 LYS A 3 -1.227 -0.776 -7.056 1.00 11.41 H new ATOM 0 HE3 LYS A 3 -1.861 0.511 -8.062 1.00 11.41 H new ATOM 0 HZ1 LYS A 3 -2.737 -1.632 -8.724 1.00 72.44 H new ATOM 0 HZ2 LYS A 3 -1.787 -0.984 -9.972 1.00 72.44 H new ATOM 0 HZ3 LYS A 3 -1.172 -2.231 -8.997 1.00 72.44 H new ATOM 58 N ASP A 4 -0.148 2.302 -4.009 1.00 70.31 N ATOM 59 CA ASP A 4 -1.363 2.205 -3.208 1.00 3.21 C ATOM 60 C ASP A 4 -1.684 3.541 -2.544 1.00 64.23 C ATOM 61 O ASP A 4 -2.848 3.861 -2.299 1.00 64.33 O ATOM 62 CB ASP A 4 -1.213 1.116 -2.144 1.00 45.34 C ATOM 63 CG ASP A 4 -2.341 0.105 -2.188 1.00 12.01 C ATOM 64 OD1 ASP A 4 -3.370 0.336 -1.519 1.00 71.13 O ATOM 65 OD2 ASP A 4 -2.195 -0.918 -2.890 1.00 12.23 O ATOM 0 H ASP A 4 0.697 1.985 -3.533 1.00 70.31 H new ATOM 0 HA ASP A 4 -2.186 1.942 -3.872 1.00 3.21 H new ATOM 0 HB2 ASP A 4 -0.262 0.602 -2.286 1.00 45.34 H new ATOM 0 HB3 ASP A 4 -1.181 1.578 -1.157 1.00 45.34 H new ATOM 70 N LEU A 5 -0.645 4.316 -2.255 1.00 3.31 N ATOM 71 CA LEU A 5 -0.815 5.618 -1.618 1.00 73.22 C ATOM 72 C LEU A 5 -1.339 6.647 -2.615 1.00 33.13 C ATOM 73 O LEU A 5 -2.012 7.606 -2.236 1.00 32.32 O ATOM 74 CB LEU A 5 0.511 6.095 -1.025 1.00 4.11 C ATOM 75 CG LEU A 5 0.508 6.392 0.475 1.00 33.21 C ATOM 76 CD1 LEU A 5 1.363 5.380 1.222 1.00 73.44 C ATOM 77 CD2 LEU A 5 1.000 7.807 0.740 1.00 11.11 C ATOM 0 H LEU A 5 0.324 4.066 -2.451 1.00 3.31 H new ATOM 0 HA LEU A 5 -1.546 5.510 -0.817 1.00 73.22 H new ATOM 0 HB2 LEU A 5 1.268 5.336 -1.223 1.00 4.11 H new ATOM 0 HB3 LEU A 5 0.818 6.998 -1.553 1.00 4.11 H new ATOM 0 HG LEU A 5 -0.516 6.311 0.839 1.00 33.21 H new ATOM 0 HD11 LEU A 5 1.349 5.608 2.288 1.00 73.44 H new ATOM 0 HD12 LEU A 5 0.966 4.378 1.060 1.00 73.44 H new ATOM 0 HD13 LEU A 5 2.388 5.428 0.855 1.00 73.44 H new ATOM 0 HD21 LEU A 5 0.991 8.000 1.813 1.00 11.11 H new ATOM 0 HD22 LEU A 5 2.016 7.916 0.360 1.00 11.11 H new ATOM 0 HD23 LEU A 5 0.346 8.520 0.237 1.00 11.11 H new ATOM 89 N ARG A 6 -1.028 6.440 -3.890 1.00 61.00 N ATOM 90 CA ARG A 6 -1.468 7.349 -4.941 1.00 53.22 C ATOM 91 C ARG A 6 -2.987 7.495 -4.933 1.00 12.34 C ATOM 92 O ARG A 6 -3.522 8.551 -5.272 1.00 2.51 O ATOM 93 CB ARG A 6 -1.001 6.846 -6.308 1.00 54.45 C ATOM 94 CG ARG A 6 0.416 7.268 -6.661 1.00 54.32 C ATOM 95 CD ARG A 6 0.548 7.592 -8.141 1.00 64.21 C ATOM 96 NE ARG A 6 -0.259 8.747 -8.523 1.00 42.25 N ATOM 97 CZ ARG A 6 -0.130 9.383 -9.683 1.00 23.41 C ATOM 98 NH1 ARG A 6 0.769 8.976 -10.569 1.00 3.43 N ATOM 99 NH2 ARG A 6 -0.901 10.426 -9.958 1.00 53.43 N ATOM 0 H ARG A 6 -0.473 5.651 -4.220 1.00 61.00 H new ATOM 0 HA ARG A 6 -1.025 8.326 -4.750 1.00 53.22 H new ATOM 0 HB2 ARG A 6 -1.062 5.758 -6.325 1.00 54.45 H new ATOM 0 HB3 ARG A 6 -1.683 7.216 -7.074 1.00 54.45 H new ATOM 0 HG2 ARG A 6 0.695 8.140 -6.070 1.00 54.32 H new ATOM 0 HG3 ARG A 6 1.111 6.470 -6.399 1.00 54.32 H new ATOM 0 HD2 ARG A 6 1.594 7.787 -8.377 1.00 64.21 H new ATOM 0 HD3 ARG A 6 0.244 6.727 -8.730 1.00 64.21 H new ATOM 0 HE ARG A 6 -0.960 9.084 -7.864 1.00 42.25 H new ATOM 0 HH11 ARG A 6 1.363 8.173 -10.361 1.00 3.43 H new ATOM 0 HH12 ARG A 6 0.866 9.466 -11.459 1.00 3.43 H new ATOM 0 HH21 ARG A 6 -1.594 10.741 -9.279 1.00 53.43 H new ATOM 0 HH22 ARG A 6 -0.801 10.913 -10.848 1.00 53.43 H new ATOM 113 N HIS A 7 -3.677 6.428 -4.543 1.00 70.10 N ATOM 114 CA HIS A 7 -5.135 6.437 -4.490 1.00 43.21 C ATOM 115 C HIS A 7 -5.629 7.218 -3.277 1.00 13.54 C ATOM 116 O HIS A 7 -6.783 7.643 -3.228 1.00 34.11 O ATOM 117 CB HIS A 7 -5.674 5.007 -4.445 1.00 5.12 C ATOM 118 CG HIS A 7 -6.924 4.812 -5.246 1.00 43.43 C ATOM 119 ND1 HIS A 7 -8.115 4.393 -4.693 1.00 10.43 N ATOM 120 CD2 HIS A 7 -7.164 4.984 -6.567 1.00 70.43 C ATOM 121 CE1 HIS A 7 -9.034 4.314 -5.639 1.00 24.53 C ATOM 122 NE2 HIS A 7 -8.482 4.667 -6.786 1.00 33.13 N ATOM 0 H HIS A 7 -3.250 5.546 -4.259 1.00 70.10 H new ATOM 0 HA HIS A 7 -5.504 6.927 -5.391 1.00 43.21 H new ATOM 0 HB2 HIS A 7 -4.906 4.327 -4.814 1.00 5.12 H new ATOM 0 HB3 HIS A 7 -5.871 4.734 -3.408 1.00 5.12 H new ATOM 0 HD2 HIS A 7 -6.452 5.310 -7.310 1.00 70.43 H new ATOM 0 HE1 HIS A 7 -10.061 4.012 -5.498 1.00 24.53 H new ATOM 0 HE2 HIS A 7 -8.958 4.699 -7.688 1.00 33.13 H new ATOM 130 N ALA A 8 -4.748 7.404 -2.299 1.00 34.42 N ATOM 131 CA ALA A 8 -5.095 8.135 -1.086 1.00 73.54 C ATOM 132 C ALA A 8 -5.142 9.637 -1.345 1.00 63.42 C ATOM 133 O ALA A 8 -5.798 10.382 -0.618 1.00 12.13 O ATOM 134 CB ALA A 8 -4.103 7.818 0.023 1.00 43.54 C ATOM 0 H ALA A 8 -3.789 7.058 -2.323 1.00 34.42 H new ATOM 0 HA ALA A 8 -6.089 7.817 -0.771 1.00 73.54 H new ATOM 0 HB1 ALA A 8 -4.374 8.371 0.923 1.00 43.54 H new ATOM 0 HB2 ALA A 8 -4.123 6.749 0.234 1.00 43.54 H new ATOM 0 HB3 ALA A 8 -3.100 8.107 -0.292 1.00 43.54 H new ATOM 140 N PHE A 9 -4.440 10.075 -2.385 1.00 55.03 N ATOM 141 CA PHE A 9 -4.400 11.489 -2.739 1.00 54.20 C ATOM 142 C PHE A 9 -5.785 11.989 -3.139 1.00 54.12 C ATOM 143 O PHE A 9 -6.090 13.175 -3.011 1.00 41.11 O ATOM 144 CB PHE A 9 -3.411 11.723 -3.883 1.00 33.12 C ATOM 145 CG PHE A 9 -2.243 12.586 -3.498 1.00 74.45 C ATOM 146 CD1 PHE A 9 -2.348 13.967 -3.524 1.00 3.02 C ATOM 147 CD2 PHE A 9 -1.042 12.015 -3.111 1.00 45.24 C ATOM 148 CE1 PHE A 9 -1.274 14.763 -3.171 1.00 52.04 C ATOM 149 CE2 PHE A 9 0.035 12.806 -2.757 1.00 43.24 C ATOM 150 CZ PHE A 9 -0.082 14.182 -2.787 1.00 23.05 C ATOM 0 H PHE A 9 -3.891 9.471 -2.997 1.00 55.03 H new ATOM 0 HA PHE A 9 -4.070 12.048 -1.863 1.00 54.20 H new ATOM 0 HB2 PHE A 9 -3.041 10.760 -4.235 1.00 33.12 H new ATOM 0 HB3 PHE A 9 -3.936 12.187 -4.718 1.00 33.12 H new ATOM 0 HD1 PHE A 9 -3.278 14.427 -3.823 1.00 3.02 H new ATOM 0 HD2 PHE A 9 -0.946 10.940 -3.086 1.00 45.24 H new ATOM 0 HE1 PHE A 9 -1.368 15.839 -3.196 1.00 52.04 H new ATOM 0 HE2 PHE A 9 0.966 12.349 -2.457 1.00 43.24 H new ATOM 0 HZ PHE A 9 0.758 14.802 -2.510 1.00 23.05 H new ATOM 160 N ARG A 10 -6.620 11.076 -3.625 1.00 30.01 N ATOM 161 CA ARG A 10 -7.972 11.423 -4.046 1.00 1.51 C ATOM 162 C ARG A 10 -8.821 11.849 -2.851 1.00 61.54 C ATOM 163 O ARG A 10 -9.763 12.620 -3.026 1.00 45.41 O ATOM 164 CB ARG A 10 -8.628 10.238 -4.756 1.00 14.12 C ATOM 165 CG ARG A 10 -8.836 10.459 -6.245 1.00 63.13 C ATOM 166 CD ARG A 10 -7.520 10.402 -7.005 1.00 62.43 C ATOM 167 NE ARG A 10 -7.263 11.633 -7.748 1.00 25.33 N ATOM 168 CZ ARG A 10 -6.149 11.856 -8.436 1.00 40.45 C ATOM 169 NH1 ARG A 10 -5.195 10.937 -8.478 1.00 22.25 N ATOM 170 NH2 ARG A 10 -5.988 13.002 -9.087 1.00 13.04 N ATOM 0 H ARG A 10 -6.384 10.090 -3.737 1.00 30.01 H new ATOM 0 HA ARG A 10 -7.906 12.261 -4.740 1.00 1.51 H new ATOM 0 HB2 ARG A 10 -8.010 9.352 -4.612 1.00 14.12 H new ATOM 0 HB3 ARG A 10 -9.592 10.034 -4.289 1.00 14.12 H new ATOM 0 HG2 ARG A 10 -9.516 9.702 -6.635 1.00 63.13 H new ATOM 0 HG3 ARG A 10 -9.310 11.427 -6.408 1.00 63.13 H new ATOM 0 HD2 ARG A 10 -6.704 10.225 -6.304 1.00 62.43 H new ATOM 0 HD3 ARG A 10 -7.536 9.559 -7.695 1.00 62.43 H new ATOM 0 HE ARG A 10 -7.978 12.361 -7.738 1.00 25.33 H new ATOM 0 HH11 ARG A 10 -5.315 10.054 -7.981 1.00 22.25 H new ATOM 0 HH12 ARG A 10 -4.341 11.112 -9.008 1.00 22.25 H new ATOM 0 HH21 ARG A 10 -6.720 13.712 -9.059 1.00 13.04 H new ATOM 0 HH22 ARG A 10 -5.132 13.173 -9.615 1.00 13.04 H new ATOM 198 N MET A 12 -7.808 13.599 -0.356 1.00 44.24 N ATOM 199 CA MET A 12 -7.445 14.988 -0.099 1.00 14.12 C ATOM 200 C MET A 12 -8.172 15.926 -1.057 1.00 14.21 C ATOM 201 O MET A 12 -8.397 17.096 -0.745 1.00 73.10 O ATOM 202 CB MET A 12 -5.933 15.176 -0.232 1.00 1.21 C ATOM 203 CG MET A 12 -5.427 16.476 0.372 1.00 3.10 C ATOM 204 SD MET A 12 -4.473 17.461 -0.799 1.00 61.00 S ATOM 205 CE MET A 12 -4.802 19.115 -0.197 1.00 2.42 C ATOM 0 HA MET A 12 -7.746 15.233 0.920 1.00 14.12 H new ATOM 0 HB2 MET A 12 -5.427 14.340 0.251 1.00 1.21 H new ATOM 0 HB3 MET A 12 -5.663 15.146 -1.288 1.00 1.21 H new ATOM 0 HG2 MET A 12 -6.275 17.061 0.727 1.00 3.10 H new ATOM 0 HG3 MET A 12 -4.808 16.252 1.241 1.00 3.10 H new ATOM 0 HE1 MET A 12 -4.279 19.840 -0.821 1.00 2.42 H new ATOM 0 HE2 MET A 12 -5.874 19.310 -0.235 1.00 2.42 H new ATOM 0 HE3 MET A 12 -4.454 19.204 0.832 1.00 2.42 H new ATOM 215 N PHE A 13 -8.537 15.406 -2.224 1.00 54.21 N ATOM 216 CA PHE A 13 -9.238 16.198 -3.228 1.00 51.23 C ATOM 217 C PHE A 13 -10.661 16.514 -2.776 1.00 43.41 C ATOM 218 O PHE A 13 -11.207 15.882 -1.872 1.00 4.35 O ATOM 219 CB PHE A 13 -9.269 15.454 -4.565 1.00 32.12 C ATOM 220 CG PHE A 13 -8.245 15.944 -5.548 1.00 53.41 C ATOM 221 CD1 PHE A 13 -6.908 16.026 -5.193 1.00 54.34 C ATOM 222 CD2 PHE A 13 -8.619 16.323 -6.827 1.00 55.03 C ATOM 223 CE1 PHE A 13 -5.964 16.478 -6.096 1.00 54.01 C ATOM 224 CE2 PHE A 13 -7.680 16.775 -7.735 1.00 2.25 C ATOM 225 CZ PHE A 13 -6.350 16.852 -7.369 1.00 33.24 C ATOM 0 H PHE A 13 -8.359 14.440 -2.498 1.00 54.21 H new ATOM 0 HA PHE A 13 -8.699 17.137 -3.355 1.00 51.23 H new ATOM 0 HB2 PHE A 13 -9.108 14.391 -4.384 1.00 32.12 H new ATOM 0 HB3 PHE A 13 -10.261 15.555 -5.005 1.00 32.12 H new ATOM 0 HD1 PHE A 13 -6.600 15.734 -4.200 1.00 54.34 H new ATOM 0 HD2 PHE A 13 -9.657 16.265 -7.118 1.00 55.03 H new ATOM 0 HE1 PHE A 13 -4.925 16.539 -5.807 1.00 54.01 H new ATOM 0 HE2 PHE A 13 -7.985 17.067 -8.729 1.00 2.25 H new ATOM 0 HZ PHE A 13 -5.614 17.204 -8.076 1.00 33.24 H new ATOM 235 N PRO A 14 -11.276 17.517 -3.420 1.00 14.32 N ATOM 236 CA PRO A 14 -12.643 17.941 -3.102 1.00 11.14 C ATOM 237 C PRO A 14 -13.689 16.953 -3.607 1.00 41.32 C ATOM 238 O PRO A 14 -14.844 16.985 -3.182 1.00 43.40 O ATOM 239 CB PRO A 14 -12.777 19.281 -3.829 1.00 54.22 C ATOM 240 CG PRO A 14 -11.810 19.197 -4.959 1.00 3.52 C ATOM 241 CD PRO A 14 -10.686 18.314 -4.508 1.00 41.31 C ATOM 0 HA PRO A 14 -12.810 18.006 -2.027 1.00 11.14 H new ATOM 0 HB2 PRO A 14 -13.794 19.436 -4.189 1.00 54.22 H new ATOM 0 HB3 PRO A 14 -12.542 20.115 -3.168 1.00 54.22 H new ATOM 0 HG2 PRO A 14 -12.290 18.787 -5.848 1.00 3.52 H new ATOM 0 HG3 PRO A 14 -11.440 20.187 -5.225 1.00 3.52 H new ATOM 0 HD2 PRO A 14 -10.327 17.680 -5.318 1.00 41.31 H new ATOM 0 HD3 PRO A 14 -9.835 18.898 -4.159 1.00 41.31 H new ATOM 249 N SER A 15 -13.277 16.076 -4.517 1.00 2.03 N ATOM 250 CA SER A 15 -14.180 15.081 -5.083 1.00 24.42 C ATOM 251 C SER A 15 -14.548 14.027 -4.042 1.00 44.05 C ATOM 252 O SER A 15 -15.609 13.408 -4.118 1.00 62.03 O ATOM 253 CB SER A 15 -13.536 14.410 -6.298 1.00 53.44 C ATOM 254 OG SER A 15 -12.307 15.031 -6.632 1.00 2.22 O ATOM 0 H SER A 15 -12.324 16.034 -4.878 1.00 2.03 H new ATOM 0 HA SER A 15 -15.091 15.590 -5.398 1.00 24.42 H new ATOM 0 HB2 SER A 15 -13.368 13.354 -6.087 1.00 53.44 H new ATOM 0 HB3 SER A 15 -14.216 14.461 -7.148 1.00 53.44 H new ATOM 0 HG SER A 15 -11.915 14.583 -7.410 1.00 2.22 H new ATOM 260 N SER A 16 -13.662 13.829 -3.071 1.00 52.10 N ATOM 261 CA SER A 16 -13.891 12.848 -2.017 1.00 3.14 C ATOM 262 C SER A 16 -15.008 13.304 -1.084 1.00 35.14 C ATOM 263 O SER A 16 -15.732 12.484 -0.519 1.00 11.42 O ATOM 264 CB SER A 16 -12.606 12.618 -1.218 1.00 33.11 C ATOM 265 OG SER A 16 -12.465 13.583 -0.190 1.00 42.54 O ATOM 0 H SER A 16 -12.780 14.335 -2.993 1.00 52.10 H new ATOM 0 HA SER A 16 -14.192 11.911 -2.486 1.00 3.14 H new ATOM 0 HB2 SER A 16 -12.618 11.618 -0.784 1.00 33.11 H new ATOM 0 HB3 SER A 16 -11.746 12.665 -1.886 1.00 33.11 H new ATOM 0 HG SER A 16 -12.068 14.399 -0.560 1.00 42.54 H new