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= -0.107 X(o=-0.11,f=-0.41) USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 15 SER OG : rot 180:sc= 0.0146 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 36 N LYS A 3 1.321 2.110 -5.075 1.00 51.12 N ATOM 37 CA LYS A 3 0.186 2.277 -5.976 1.00 25.21 C ATOM 38 C LYS A 3 -1.110 2.454 -5.191 1.00 44.24 C ATOM 39 O LYS A 3 -2.060 3.070 -5.675 1.00 62.43 O ATOM 40 CB LYS A 3 0.069 1.070 -6.910 1.00 12.03 C ATOM 41 CG LYS A 3 1.324 0.805 -7.722 1.00 64.11 C ATOM 42 CD LYS A 3 1.529 1.863 -8.793 1.00 63.13 C ATOM 43 CE LYS A 3 2.998 2.227 -8.943 1.00 65.13 C ATOM 44 NZ LYS A 3 3.690 1.349 -9.927 1.00 71.34 N ATOM 0 HA LYS A 3 0.355 3.174 -6.571 1.00 25.21 H new ATOM 0 HB2 LYS A 3 -0.164 0.185 -6.318 1.00 12.03 H new ATOM 0 HB3 LYS A 3 -0.767 1.228 -7.591 1.00 12.03 H new ATOM 0 HG2 LYS A 3 2.189 0.784 -7.060 1.00 64.11 H new ATOM 0 HG3 LYS A 3 1.256 -0.178 -8.188 1.00 64.11 H new ATOM 0 HD2 LYS A 3 1.145 1.498 -9.745 1.00 63.13 H new ATOM 0 HD3 LYS A 3 0.956 2.755 -8.539 1.00 63.13 H new ATOM 0 HE2 LYS A 3 3.084 3.266 -9.260 1.00 65.13 H new ATOM 0 HE3 LYS A 3 3.492 2.147 -7.975 1.00 65.13 H new ATOM 0 HZ1 LYS A 3 4.689 1.629 -10.000 1.00 71.34 H new ATOM 0 HZ2 LYS A 3 3.630 0.360 -9.612 1.00 71.34 H new ATOM 0 HZ3 LYS A 3 3.235 1.444 -10.857 1.00 71.34 H new ATOM 58 N ASP A 4 -1.141 1.913 -3.979 1.00 25.13 N ATOM 59 CA ASP A 4 -2.319 2.014 -3.126 1.00 73.22 C ATOM 60 C ASP A 4 -2.438 3.411 -2.526 1.00 52.55 C ATOM 61 O ASP A 4 -3.538 3.878 -2.224 1.00 64.42 O ATOM 62 CB ASP A 4 -2.259 0.970 -2.010 1.00 63.10 C ATOM 63 CG ASP A 4 -3.325 -0.097 -2.157 1.00 35.22 C ATOM 64 OD1 ASP A 4 -4.523 0.248 -2.085 1.00 12.01 O ATOM 65 OD2 ASP A 4 -2.963 -1.278 -2.343 1.00 4.13 O ATOM 0 H ASP A 4 -0.363 1.399 -3.564 1.00 25.13 H new ATOM 0 HA ASP A 4 -3.199 1.826 -3.741 1.00 73.22 H new ATOM 0 HB2 ASP A 4 -1.276 0.499 -2.009 1.00 63.10 H new ATOM 0 HB3 ASP A 4 -2.376 1.466 -1.046 1.00 63.10 H new ATOM 70 N LEU A 5 -1.300 4.075 -2.356 1.00 11.12 N ATOM 71 CA LEU A 5 -1.276 5.420 -1.791 1.00 21.11 C ATOM 72 C LEU A 5 -1.753 6.448 -2.812 1.00 21.02 C ATOM 73 O LEU A 5 -2.284 7.498 -2.449 1.00 30.43 O ATOM 74 CB LEU A 5 0.136 5.771 -1.319 1.00 21.54 C ATOM 75 CG LEU A 5 0.334 7.193 -0.793 1.00 22.32 C ATOM 76 CD1 LEU A 5 -0.344 7.362 0.558 1.00 63.30 C ATOM 77 CD2 LEU A 5 1.816 7.523 -0.693 1.00 24.32 C ATOM 0 H LEU A 5 -0.382 3.704 -2.601 1.00 11.12 H new ATOM 0 HA LEU A 5 -1.954 5.441 -0.938 1.00 21.11 H new ATOM 0 HB2 LEU A 5 0.419 5.071 -0.532 1.00 21.54 H new ATOM 0 HB3 LEU A 5 0.825 5.613 -2.149 1.00 21.54 H new ATOM 0 HG LEU A 5 -0.126 7.887 -1.496 1.00 22.32 H new ATOM 0 HD11 LEU A 5 -0.192 8.380 0.916 1.00 63.30 H new ATOM 0 HD12 LEU A 5 -1.412 7.169 0.456 1.00 63.30 H new ATOM 0 HD13 LEU A 5 0.086 6.659 1.271 1.00 63.30 H new ATOM 0 HD21 LEU A 5 1.938 8.539 -0.317 1.00 24.32 H new ATOM 0 HD22 LEU A 5 2.299 6.823 -0.011 1.00 24.32 H new ATOM 0 HD23 LEU A 5 2.274 7.444 -1.679 1.00 24.32 H new ATOM 89 N ARG A 6 -1.562 6.138 -4.090 1.00 24.11 N ATOM 90 CA ARG A 6 -1.973 7.034 -5.163 1.00 52.44 C ATOM 91 C ARG A 6 -3.461 7.357 -5.062 1.00 32.21 C ATOM 92 O ARG A 6 -3.897 8.448 -5.429 1.00 52.44 O ATOM 93 CB ARG A 6 -1.668 6.408 -6.525 1.00 61.21 C ATOM 94 CG ARG A 6 -0.542 7.100 -7.276 1.00 12.54 C ATOM 95 CD ARG A 6 0.799 6.882 -6.593 1.00 42.23 C ATOM 96 NE ARG A 6 1.797 7.859 -7.022 1.00 14.13 N ATOM 97 CZ ARG A 6 3.076 7.806 -6.669 1.00 2.00 C ATOM 98 NH1 ARG A 6 3.512 6.828 -5.887 1.00 14.24 N ATOM 99 NH2 ARG A 6 3.923 8.732 -7.100 1.00 3.14 N ATOM 0 H ARG A 6 -1.125 5.273 -4.407 1.00 24.11 H new ATOM 0 HA ARG A 6 -1.409 7.962 -5.063 1.00 52.44 H new ATOM 0 HB2 ARG A 6 -1.408 5.359 -6.383 1.00 61.21 H new ATOM 0 HB3 ARG A 6 -2.570 6.432 -7.137 1.00 61.21 H new ATOM 0 HG2 ARG A 6 -0.497 6.721 -8.297 1.00 12.54 H new ATOM 0 HG3 ARG A 6 -0.749 8.168 -7.341 1.00 12.54 H new ATOM 0 HD2 ARG A 6 0.670 6.946 -5.513 1.00 42.23 H new ATOM 0 HD3 ARG A 6 1.158 5.877 -6.812 1.00 42.23 H new ATOM 0 HE ARG A 6 1.495 8.624 -7.626 1.00 14.13 H new ATOM 0 HH11 ARG A 6 2.864 6.113 -5.555 1.00 14.24 H new ATOM 0 HH12 ARG A 6 4.495 6.790 -5.618 1.00 14.24 H new ATOM 0 HH21 ARG A 6 3.592 9.485 -7.703 1.00 3.14 H new ATOM 0 HH22 ARG A 6 4.905 8.691 -6.828 1.00 3.14 H new ATOM 113 N HIS A 7 -4.236 6.400 -4.562 1.00 32.44 N ATOM 114 CA HIS A 7 -5.676 6.582 -4.412 1.00 24.42 C ATOM 115 C HIS A 7 -5.988 7.479 -3.218 1.00 54.35 C ATOM 116 O HIS A 7 -7.081 8.037 -3.119 1.00 4.41 O ATOM 117 CB HIS A 7 -6.367 5.229 -4.242 1.00 71.51 C ATOM 118 CG HIS A 7 -6.465 4.442 -5.513 1.00 3.10 C ATOM 119 ND1 HIS A 7 -6.327 5.010 -6.762 1.00 11.21 N ATOM 120 CD2 HIS A 7 -6.686 3.123 -5.723 1.00 40.54 C ATOM 121 CE1 HIS A 7 -6.461 4.075 -7.686 1.00 14.34 C ATOM 122 NE2 HIS A 7 -6.679 2.921 -7.082 1.00 15.15 N ATOM 0 H HIS A 7 -3.892 5.491 -4.254 1.00 32.44 H new ATOM 0 HA HIS A 7 -6.053 7.063 -5.314 1.00 24.42 H new ATOM 0 HB2 HIS A 7 -5.822 4.642 -3.502 1.00 71.51 H new ATOM 0 HB3 HIS A 7 -7.370 5.390 -3.846 1.00 71.51 H new ATOM 0 HD2 HIS A 7 -6.839 2.370 -4.964 1.00 40.54 H new ATOM 0 HE1 HIS A 7 -6.402 4.228 -8.753 1.00 14.34 H new ATOM 0 HE2 HIS A 7 -6.819 2.025 -7.549 1.00 15.15 H new ATOM 130 N ALA A 8 -5.023 7.613 -2.315 1.00 64.23 N ATOM 131 CA ALA A 8 -5.195 8.443 -1.130 1.00 2.31 C ATOM 132 C ALA A 8 -5.091 9.924 -1.477 1.00 42.44 C ATOM 133 O ALA A 8 -5.604 10.779 -0.755 1.00 42.30 O ATOM 134 CB ALA A 8 -4.165 8.074 -0.072 1.00 70.35 C ATOM 0 H ALA A 8 -4.113 7.157 -2.382 1.00 64.23 H new ATOM 0 HA ALA A 8 -6.192 8.259 -0.730 1.00 2.31 H new ATOM 0 HB1 ALA A 8 -4.306 8.702 0.808 1.00 70.35 H new ATOM 0 HB2 ALA A 8 -4.288 7.027 0.206 1.00 70.35 H new ATOM 0 HB3 ALA A 8 -3.162 8.228 -0.471 1.00 70.35 H new ATOM 140 N PHE A 9 -4.423 10.222 -2.587 1.00 72.54 N ATOM 141 CA PHE A 9 -4.251 11.600 -3.030 1.00 5.33 C ATOM 142 C PHE A 9 -5.597 12.240 -3.355 1.00 12.05 C ATOM 143 O PHE A 9 -5.755 13.458 -3.266 1.00 35.30 O ATOM 144 CB PHE A 9 -3.338 11.654 -4.257 1.00 14.00 C ATOM 145 CG PHE A 9 -2.600 12.954 -4.399 1.00 1.34 C ATOM 146 CD1 PHE A 9 -1.617 13.310 -3.490 1.00 2.45 C ATOM 147 CD2 PHE A 9 -2.889 13.821 -5.440 1.00 73.45 C ATOM 148 CE1 PHE A 9 -0.935 14.506 -3.617 1.00 50.11 C ATOM 149 CE2 PHE A 9 -2.211 15.017 -5.573 1.00 43.34 C ATOM 150 CZ PHE A 9 -1.233 15.361 -4.660 1.00 33.01 C ATOM 0 H PHE A 9 -3.992 9.527 -3.196 1.00 72.54 H new ATOM 0 HA PHE A 9 -3.789 12.161 -2.217 1.00 5.33 H new ATOM 0 HB2 PHE A 9 -2.616 10.840 -4.198 1.00 14.00 H new ATOM 0 HB3 PHE A 9 -3.936 11.485 -5.153 1.00 14.00 H new ATOM 0 HD1 PHE A 9 -1.381 12.645 -2.672 1.00 2.45 H new ATOM 0 HD2 PHE A 9 -3.654 13.559 -6.156 1.00 73.45 H new ATOM 0 HE1 PHE A 9 -0.170 14.771 -2.902 1.00 50.11 H new ATOM 0 HE2 PHE A 9 -2.445 15.683 -6.390 1.00 43.34 H new ATOM 0 HZ PHE A 9 -0.703 16.296 -4.762 1.00 33.01 H new ATOM 160 N ARG A 10 -6.564 11.410 -3.732 1.00 32.15 N ATOM 161 CA ARG A 10 -7.897 11.894 -4.072 1.00 21.34 C ATOM 162 C ARG A 10 -8.673 12.277 -2.815 1.00 41.51 C ATOM 163 O ARG A 10 -9.559 13.128 -2.891 1.00 23.34 O ATOM 164 CB ARG A 10 -8.666 10.827 -4.853 1.00 21.31 C ATOM 165 CG ARG A 10 -9.114 11.286 -6.231 1.00 31.31 C ATOM 166 CD ARG A 10 -10.574 10.942 -6.485 1.00 4.40 C ATOM 167 NE ARG A 10 -10.891 10.923 -7.910 1.00 71.03 N ATOM 168 CZ ARG A 10 -11.964 10.324 -8.416 1.00 44.32 C ATOM 169 NH1 ARG A 10 -12.817 9.700 -7.617 1.00 32.42 N ATOM 170 NH2 ARG A 10 -12.184 10.350 -9.724 1.00 53.34 N ATOM 0 H ARG A 10 -6.450 10.399 -3.810 1.00 32.15 H new ATOM 0 HA ARG A 10 -7.786 12.782 -4.695 1.00 21.34 H new ATOM 0 HB2 ARG A 10 -8.037 9.943 -4.960 1.00 21.31 H new ATOM 0 HB3 ARG A 10 -9.541 10.527 -4.277 1.00 21.31 H new ATOM 0 HG2 ARG A 10 -8.972 12.363 -6.321 1.00 31.31 H new ATOM 0 HG3 ARG A 10 -8.491 10.817 -6.992 1.00 31.31 H new ATOM 0 HD2 ARG A 10 -10.798 9.968 -6.051 1.00 4.40 H new ATOM 0 HD3 ARG A 10 -11.211 11.669 -5.981 1.00 4.40 H new ATOM 0 HE ARG A 10 -10.254 11.395 -8.552 1.00 71.03 H new ATOM 0 HH11 ARG A 10 -12.651 9.679 -6.611 1.00 32.42 H new ATOM 0 HH12 ARG A 10 -13.640 9.241 -8.008 1.00 32.42 H new ATOM 0 HH21 ARG A 10 -11.529 10.830 -10.342 1.00 53.34 H new ATOM 0 HH22 ARG A 10 -13.008 9.890 -10.112 1.00 53.34 H new ATOM 198 N MET A 12 -7.628 13.882 -0.353 1.00 13.41 N ATOM 199 CA MET A 12 -7.278 15.271 -0.076 1.00 34.22 C ATOM 200 C MET A 12 -8.017 16.216 -1.018 1.00 62.02 C ATOM 201 O MET A 12 -8.254 17.378 -0.687 1.00 73.15 O ATOM 202 CB MET A 12 -5.768 15.475 -0.210 1.00 71.01 C ATOM 203 CG MET A 12 -5.204 16.498 0.763 1.00 33.41 C ATOM 204 SD MET A 12 -3.827 15.850 1.730 1.00 11.33 S ATOM 205 CE MET A 12 -2.611 17.144 1.495 1.00 23.21 C ATOM 0 HA MET A 12 -7.578 15.499 0.947 1.00 34.22 H new ATOM 0 HB2 MET A 12 -5.265 14.521 -0.053 1.00 71.01 H new ATOM 0 HB3 MET A 12 -5.541 15.791 -1.228 1.00 71.01 H new ATOM 0 HG2 MET A 12 -4.873 17.376 0.209 1.00 33.41 H new ATOM 0 HG3 MET A 12 -5.994 16.826 1.438 1.00 33.41 H new ATOM 0 HE1 MET A 12 -1.699 16.888 2.034 1.00 23.21 H new ATOM 0 HE2 MET A 12 -2.388 17.245 0.433 1.00 23.21 H new ATOM 0 HE3 MET A 12 -3.005 18.087 1.875 1.00 23.21 H new ATOM 215 N PHE A 13 -8.377 15.711 -2.193 1.00 72.43 N ATOM 216 CA PHE A 13 -9.088 16.511 -3.184 1.00 64.31 C ATOM 217 C PHE A 13 -10.513 16.804 -2.726 1.00 33.51 C ATOM 218 O PHE A 13 -11.051 16.151 -1.831 1.00 72.22 O ATOM 219 CB PHE A 13 -9.112 15.788 -4.532 1.00 64.24 C ATOM 220 CG PHE A 13 -8.147 16.356 -5.534 1.00 72.52 C ATOM 221 CD1 PHE A 13 -6.814 16.542 -5.204 1.00 74.52 C ATOM 222 CD2 PHE A 13 -8.573 16.703 -6.806 1.00 73.31 C ATOM 223 CE1 PHE A 13 -5.925 17.065 -6.124 1.00 33.40 C ATOM 224 CE2 PHE A 13 -7.689 17.226 -7.730 1.00 64.33 C ATOM 225 CZ PHE A 13 -6.363 17.406 -7.389 1.00 24.11 C ATOM 0 H PHE A 13 -8.188 14.751 -2.483 1.00 72.43 H new ATOM 0 HA PHE A 13 -8.560 17.458 -3.297 1.00 64.31 H new ATOM 0 HB2 PHE A 13 -8.882 14.734 -4.374 1.00 64.24 H new ATOM 0 HB3 PHE A 13 -10.120 15.836 -4.943 1.00 64.24 H new ATOM 0 HD1 PHE A 13 -6.466 16.275 -4.217 1.00 74.52 H new ATOM 0 HD2 PHE A 13 -9.609 16.563 -7.078 1.00 73.31 H new ATOM 0 HE1 PHE A 13 -4.889 17.207 -5.854 1.00 33.40 H new ATOM 0 HE2 PHE A 13 -8.035 17.494 -8.718 1.00 64.33 H new ATOM 0 HZ PHE A 13 -5.669 17.813 -8.110 1.00 24.11 H new ATOM 235 N PRO A 14 -11.141 17.810 -3.353 1.00 22.42 N ATOM 236 CA PRO A 14 -12.512 18.213 -3.027 1.00 20.11 C ATOM 237 C PRO A 14 -13.547 17.221 -3.547 1.00 0.20 C ATOM 238 O PRO A 14 -14.699 17.227 -3.113 1.00 61.02 O ATOM 239 CB PRO A 14 -12.662 19.562 -3.733 1.00 52.53 C ATOM 240 CG PRO A 14 -11.695 19.507 -4.865 1.00 50.41 C ATOM 241 CD PRO A 14 -10.560 18.631 -4.429 1.00 33.35 C ATOM 0 HA PRO A 14 -12.679 18.259 -1.951 1.00 20.11 H new ATOM 0 HB2 PRO A 14 -13.681 19.711 -4.090 1.00 52.53 H new ATOM 0 HB3 PRO A 14 -12.436 20.389 -3.059 1.00 52.53 H new ATOM 0 HG2 PRO A 14 -12.171 19.105 -5.760 1.00 50.41 H new ATOM 0 HG3 PRO A 14 -11.337 20.506 -5.116 1.00 50.41 H new ATOM 0 HD2 PRO A 14 -10.194 18.014 -5.249 1.00 33.35 H new ATOM 0 HD3 PRO A 14 -9.715 19.220 -4.071 1.00 33.35 H new ATOM 249 N SER A 15 -13.129 16.370 -4.479 1.00 3.35 N ATOM 250 CA SER A 15 -14.021 15.374 -5.060 1.00 51.42 C ATOM 251 C SER A 15 -14.366 14.293 -4.041 1.00 61.31 C ATOM 252 O SER A 15 -15.420 13.662 -4.122 1.00 23.34 O ATOM 253 CB SER A 15 -13.377 14.741 -6.295 1.00 52.10 C ATOM 254 OG SER A 15 -11.964 14.837 -6.239 1.00 74.23 O ATOM 0 H SER A 15 -12.178 16.351 -4.848 1.00 3.35 H new ATOM 0 HA SER A 15 -14.942 15.876 -5.356 1.00 51.42 H new ATOM 0 HB2 SER A 15 -13.671 13.694 -6.366 1.00 52.10 H new ATOM 0 HB3 SER A 15 -13.743 15.236 -7.194 1.00 52.10 H new ATOM 0 HG SER A 15 -11.576 14.424 -7.039 1.00 74.23 H new ATOM 260 N SER A 16 -13.469 14.084 -3.082 1.00 50.24 N ATOM 261 CA SER A 16 -13.675 13.076 -2.049 1.00 11.52 C ATOM 262 C SER A 16 -14.777 13.505 -1.085 1.00 34.32 C ATOM 263 O SER A 16 -15.513 12.671 -0.557 1.00 42.12 O ATOM 264 CB SER A 16 -12.376 12.831 -1.279 1.00 43.54 C ATOM 265 OG SER A 16 -12.627 12.171 -0.051 1.00 72.11 O ATOM 0 H SER A 16 -12.593 14.600 -2.999 1.00 50.24 H new ATOM 0 HA SER A 16 -13.981 12.150 -2.535 1.00 11.52 H new ATOM 0 HB2 SER A 16 -11.698 12.231 -1.886 1.00 43.54 H new ATOM 0 HB3 SER A 16 -11.878 13.782 -1.089 1.00 43.54 H new ATOM 0 HG SER A 16 -11.781 12.025 0.421 1.00 72.11 H new