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 Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 HIS : no HD1:sc= -0.115 X(o=-0.12,f=0) USER MOD Single : A 11 SER OG : rot 180:sc= 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 -81:sc= 0.834 USER MOD ----------------------------------------------------------------- ATOM 39 N LYS A 3 6.043 -3.281 -1.343 1.00 22.22 N ATOM 40 CA LYS A 3 6.363 -4.128 -2.486 1.00 40.10 C ATOM 41 C LYS A 3 6.604 -3.287 -3.736 1.00 11.25 C ATOM 42 O LYS A 3 7.166 -3.767 -4.720 1.00 75.40 O ATOM 43 CB LYS A 3 5.231 -5.126 -2.740 1.00 51.34 C ATOM 44 CG LYS A 3 4.017 -4.510 -3.414 1.00 42.45 C ATOM 45 CD LYS A 3 2.800 -5.413 -3.305 1.00 1.53 C ATOM 46 CE LYS A 3 2.918 -6.621 -4.221 1.00 52.32 C ATOM 47 NZ LYS A 3 2.096 -6.464 -5.453 1.00 61.33 N ATOM 0 HA LYS A 3 7.277 -4.676 -2.256 1.00 40.10 H new ATOM 0 HB2 LYS A 3 5.607 -5.939 -3.361 1.00 51.34 H new ATOM 0 HB3 LYS A 3 4.925 -5.565 -1.790 1.00 51.34 H new ATOM 0 HG2 LYS A 3 3.797 -3.545 -2.958 1.00 42.45 H new ATOM 0 HG3 LYS A 3 4.239 -4.323 -4.465 1.00 42.45 H new ATOM 0 HD2 LYS A 3 2.685 -5.747 -2.274 1.00 1.53 H new ATOM 0 HD3 LYS A 3 1.903 -4.849 -3.559 1.00 1.53 H new ATOM 0 HE2 LYS A 3 3.962 -6.767 -4.497 1.00 52.32 H new ATOM 0 HE3 LYS A 3 2.602 -7.516 -3.685 1.00 52.32 H new ATOM 0 HZ1 LYS A 3 2.203 -7.308 -6.052 1.00 61.33 H new ATOM 0 HZ2 LYS A 3 1.096 -6.350 -5.191 1.00 61.33 H new ATOM 0 HZ3 LYS A 3 2.414 -5.625 -5.978 1.00 61.33 H new ATOM 61 N ASP A 4 6.177 -2.030 -3.688 1.00 41.31 N ATOM 62 CA ASP A 4 6.349 -1.121 -4.816 1.00 12.14 C ATOM 63 C ASP A 4 7.752 -0.522 -4.822 1.00 12.21 C ATOM 64 O ASP A 4 8.229 -0.042 -5.851 1.00 50.01 O ATOM 65 CB ASP A 4 5.304 -0.005 -4.762 1.00 45.32 C ATOM 66 CG ASP A 4 4.356 -0.043 -5.944 1.00 52.51 C ATOM 67 OD1 ASP A 4 3.426 -0.876 -5.932 1.00 24.31 O ATOM 68 OD2 ASP A 4 4.543 0.761 -6.882 1.00 2.13 O ATOM 0 H ASP A 4 5.710 -1.617 -2.881 1.00 41.31 H new ATOM 0 HA ASP A 4 6.213 -1.691 -5.735 1.00 12.14 H new ATOM 0 HB2 ASP A 4 4.732 -0.091 -3.838 1.00 45.32 H new ATOM 0 HB3 ASP A 4 5.809 0.961 -4.736 1.00 45.32 H new ATOM 73 N LEU A 5 8.407 -0.552 -3.667 1.00 4.11 N ATOM 74 CA LEU A 5 9.756 -0.011 -3.538 1.00 41.14 C ATOM 75 C LEU A 5 10.731 -0.759 -4.442 1.00 2.30 C ATOM 76 O LEU A 5 11.815 -0.261 -4.749 1.00 74.11 O ATOM 77 CB LEU A 5 10.224 -0.094 -2.084 1.00 71.44 C ATOM 78 CG LEU A 5 10.352 1.237 -1.343 1.00 32.21 C ATOM 79 CD1 LEU A 5 11.519 2.043 -1.891 1.00 50.11 C ATOM 80 CD2 LEU A 5 9.058 2.031 -1.445 1.00 72.15 C ATOM 0 H LEU A 5 8.026 -0.945 -2.806 1.00 4.11 H new ATOM 0 HA LEU A 5 9.733 1.034 -3.846 1.00 41.14 H new ATOM 0 HB2 LEU A 5 9.527 -0.727 -1.535 1.00 71.44 H new ATOM 0 HB3 LEU A 5 11.193 -0.593 -2.063 1.00 71.44 H new ATOM 0 HG LEU A 5 10.544 1.028 -0.291 1.00 32.21 H new ATOM 0 HD11 LEU A 5 11.594 2.987 -1.351 1.00 50.11 H new ATOM 0 HD12 LEU A 5 12.443 1.478 -1.765 1.00 50.11 H new ATOM 0 HD13 LEU A 5 11.358 2.243 -2.950 1.00 50.11 H new ATOM 0 HD21 LEU A 5 9.168 2.975 -0.912 1.00 72.15 H new ATOM 0 HD22 LEU A 5 8.835 2.230 -2.493 1.00 72.15 H new ATOM 0 HD23 LEU A 5 8.243 1.457 -1.003 1.00 72.15 H new ATOM 92 N ARG A 6 10.338 -1.955 -4.866 1.00 70.31 N ATOM 93 CA ARG A 6 11.177 -2.771 -5.736 1.00 32.34 C ATOM 94 C ARG A 6 11.170 -2.230 -7.162 1.00 40.41 C ATOM 95 O ARG A 6 12.029 -2.577 -7.973 1.00 42.53 O ATOM 96 CB ARG A 6 10.696 -4.223 -5.728 1.00 34.42 C ATOM 97 CG ARG A 6 11.430 -5.103 -4.729 1.00 40.02 C ATOM 98 CD ARG A 6 10.529 -5.504 -3.572 1.00 32.20 C ATOM 99 NE ARG A 6 9.991 -6.852 -3.739 1.00 0.23 N ATOM 100 CZ ARG A 6 9.250 -7.466 -2.823 1.00 51.21 C ATOM 101 NH1 ARG A 6 8.960 -6.856 -1.682 1.00 52.23 N ATOM 102 NH2 ARG A 6 8.797 -8.693 -3.048 1.00 51.52 N ATOM 0 H ARG A 6 9.444 -2.381 -4.622 1.00 70.31 H new ATOM 0 HA ARG A 6 12.198 -2.731 -5.356 1.00 32.34 H new ATOM 0 HB2 ARG A 6 9.630 -4.242 -5.502 1.00 34.42 H new ATOM 0 HB3 ARG A 6 10.817 -4.642 -6.727 1.00 34.42 H new ATOM 0 HG2 ARG A 6 11.798 -5.997 -5.232 1.00 40.02 H new ATOM 0 HG3 ARG A 6 12.301 -4.572 -4.346 1.00 40.02 H new ATOM 0 HD2 ARG A 6 11.091 -5.451 -2.640 1.00 32.20 H new ATOM 0 HD3 ARG A 6 9.707 -4.793 -3.490 1.00 32.20 H new ATOM 0 HE ARG A 6 10.195 -7.349 -4.606 1.00 0.23 H new ATOM 0 HH11 ARG A 6 9.306 -5.913 -1.506 1.00 52.23 H new ATOM 0 HH12 ARG A 6 8.391 -7.330 -0.981 1.00 52.23 H new ATOM 0 HH21 ARG A 6 9.018 -9.165 -3.925 1.00 51.52 H new ATOM 0 HH22 ARG A 6 8.228 -9.164 -2.344 1.00 51.52 H new ATOM 116 N HIS A 7 10.195 -1.378 -7.461 1.00 54.55 N ATOM 117 CA HIS A 7 10.076 -0.788 -8.790 1.00 52.32 C ATOM 118 C HIS A 7 11.131 0.294 -9.000 1.00 54.55 C ATOM 119 O HIS A 7 11.375 0.725 -10.127 1.00 5.42 O ATOM 120 CB HIS A 7 8.678 -0.199 -8.987 1.00 24.20 C ATOM 121 CG HIS A 7 8.029 -0.615 -10.271 1.00 40.51 C ATOM 122 ND1 HIS A 7 7.466 0.282 -11.154 1.00 42.43 N ATOM 123 CD2 HIS A 7 7.856 -1.840 -10.820 1.00 43.41 C ATOM 124 CE1 HIS A 7 6.974 -0.373 -12.190 1.00 72.12 C ATOM 125 NE2 HIS A 7 7.198 -1.663 -12.012 1.00 51.51 N ATOM 0 H HIS A 7 9.476 -1.081 -6.802 1.00 54.55 H new ATOM 0 HA HIS A 7 10.237 -1.576 -9.526 1.00 52.32 H new ATOM 0 HB2 HIS A 7 8.044 -0.502 -8.154 1.00 24.20 H new ATOM 0 HB3 HIS A 7 8.743 0.889 -8.958 1.00 24.20 H new ATOM 0 HD2 HIS A 7 8.176 -2.782 -10.399 1.00 43.41 H new ATOM 0 HE1 HIS A 7 6.474 0.070 -13.038 1.00 72.12 H new ATOM 0 HE2 HIS A 7 6.926 -2.406 -12.655 1.00 51.51 H new ATOM 133 N ALA A 8 11.751 0.729 -7.909 1.00 0.44 N ATOM 134 CA ALA A 8 12.780 1.760 -7.974 1.00 32.11 C ATOM 135 C ALA A 8 14.084 1.199 -8.530 1.00 23.13 C ATOM 136 O ALA A 8 15.034 1.941 -8.781 1.00 52.33 O ATOM 137 CB ALA A 8 13.008 2.366 -6.597 1.00 52.01 C ATOM 0 H ALA A 8 11.559 0.384 -6.969 1.00 0.44 H new ATOM 0 HA ALA A 8 12.434 2.542 -8.650 1.00 32.11 H new ATOM 0 HB1 ALA A 8 13.779 3.134 -6.661 1.00 52.01 H new ATOM 0 HB2 ALA A 8 12.080 2.812 -6.237 1.00 52.01 H new ATOM 0 HB3 ALA A 8 13.328 1.587 -5.905 1.00 52.01 H new ATOM 143 N PHE A 9 14.125 -0.116 -8.719 1.00 14.14 N ATOM 144 CA PHE A 9 15.314 -0.777 -9.243 1.00 50.32 C ATOM 145 C PHE A 9 15.488 -0.483 -10.730 1.00 42.34 C ATOM 146 O PHE A 9 16.603 -0.505 -11.252 1.00 21.30 O ATOM 147 CB PHE A 9 15.225 -2.287 -9.017 1.00 63.55 C ATOM 148 CG PHE A 9 16.214 -2.802 -8.010 1.00 72.15 C ATOM 149 CD1 PHE A 9 17.576 -2.652 -8.217 1.00 54.35 C ATOM 150 CD2 PHE A 9 15.781 -3.436 -6.857 1.00 3.33 C ATOM 151 CE1 PHE A 9 18.487 -3.125 -7.293 1.00 22.12 C ATOM 152 CE2 PHE A 9 16.688 -3.911 -5.928 1.00 43.22 C ATOM 153 CZ PHE A 9 18.043 -3.754 -6.146 1.00 60.32 C ATOM 0 H PHE A 9 13.348 -0.745 -8.517 1.00 14.14 H new ATOM 0 HA PHE A 9 16.181 -0.388 -8.710 1.00 50.32 H new ATOM 0 HB2 PHE A 9 14.217 -2.538 -8.686 1.00 63.55 H new ATOM 0 HB3 PHE A 9 15.385 -2.798 -9.966 1.00 63.55 H new ATOM 0 HD1 PHE A 9 17.929 -2.160 -9.111 1.00 54.35 H new ATOM 0 HD2 PHE A 9 14.723 -3.561 -6.682 1.00 3.33 H new ATOM 0 HE1 PHE A 9 19.546 -3.003 -7.467 1.00 22.12 H new ATOM 0 HE2 PHE A 9 16.338 -4.404 -5.033 1.00 43.22 H new ATOM 0 HZ PHE A 9 18.754 -4.122 -5.421 1.00 60.32 H new ATOM 163 N ARG A 10 14.378 -0.208 -11.407 1.00 51.40 N ATOM 164 CA ARG A 10 14.407 0.089 -12.834 1.00 53.02 C ATOM 165 C ARG A 10 14.767 1.552 -13.078 1.00 72.43 C ATOM 166 O ARG A 10 15.092 1.942 -14.199 1.00 54.54 O ATOM 167 CB ARG A 10 13.051 -0.227 -13.470 1.00 4.53 C ATOM 168 CG ARG A 10 13.156 -0.813 -14.868 1.00 43.11 C ATOM 169 CD ARG A 10 12.748 0.198 -15.928 1.00 51.01 C ATOM 170 NE ARG A 10 11.468 -0.142 -16.544 1.00 41.43 N ATOM 171 CZ ARG A 10 10.746 0.715 -17.258 1.00 35.15 C ATOM 172 NH1 ARG A 10 11.175 1.955 -17.444 1.00 1.31 N ATOM 173 NH2 ARG A 10 9.591 0.331 -17.787 1.00 12.05 N ATOM 0 H ARG A 10 13.447 -0.185 -10.990 1.00 51.40 H new ATOM 0 HA ARG A 10 15.171 -0.537 -13.294 1.00 53.02 H new ATOM 0 HB2 ARG A 10 12.514 -0.928 -12.831 1.00 4.53 H new ATOM 0 HB3 ARG A 10 12.457 0.686 -13.512 1.00 4.53 H new ATOM 0 HG2 ARG A 10 14.180 -1.140 -15.051 1.00 43.11 H new ATOM 0 HG3 ARG A 10 12.521 -1.696 -14.942 1.00 43.11 H new ATOM 0 HD2 ARG A 10 12.682 1.189 -15.478 1.00 51.01 H new ATOM 0 HD3 ARG A 10 13.519 0.248 -16.697 1.00 51.01 H new ATOM 0 HE ARG A 10 11.109 -1.089 -16.419 1.00 41.43 H new ATOM 0 HH11 ARG A 10 12.062 2.254 -17.039 1.00 1.31 H new ATOM 0 HH12 ARG A 10 10.618 2.610 -17.993 1.00 1.31 H new ATOM 0 HH21 ARG A 10 9.257 -0.622 -17.646 1.00 12.05 H new ATOM 0 HH22 ARG A 10 9.037 0.989 -18.335 1.00 12.05 H new ATOM 187 N SER A 11 14.706 2.355 -12.021 1.00 43.01 N ATOM 188 CA SER A 11 15.022 3.775 -12.121 1.00 54.22 C ATOM 189 C SER A 11 16.526 3.989 -12.262 1.00 13.14 C ATOM 190 O SER A 11 16.973 5.022 -12.758 1.00 51.51 O ATOM 191 CB SER A 11 14.501 4.523 -10.892 1.00 23.30 C ATOM 192 OG SER A 11 14.625 5.925 -11.057 1.00 70.44 O ATOM 0 H SER A 11 14.441 2.047 -11.086 1.00 43.01 H new ATOM 0 HA SER A 11 14.532 4.169 -13.012 1.00 54.22 H new ATOM 0 HB2 SER A 11 13.456 4.265 -10.722 1.00 23.30 H new ATOM 0 HB3 SER A 11 15.056 4.207 -10.008 1.00 23.30 H new ATOM 0 HG SER A 11 14.284 6.380 -10.259 1.00 70.44 H new ATOM 198 N MET A 12 17.301 3.004 -11.820 1.00 72.12 N ATOM 199 CA MET A 12 18.755 3.083 -11.897 1.00 71.03 C ATOM 200 C MET A 12 19.226 3.028 -13.347 1.00 62.40 C ATOM 201 O MET A 12 20.326 3.477 -13.670 1.00 61.11 O ATOM 202 CB MET A 12 19.392 1.945 -11.098 1.00 21.21 C ATOM 203 CG MET A 12 20.279 2.424 -9.960 1.00 64.33 C ATOM 204 SD MET A 12 19.817 1.709 -8.371 1.00 21.02 S ATOM 205 CE MET A 12 21.420 1.567 -7.584 1.00 40.52 C ATOM 0 H MET A 12 16.947 2.142 -11.405 1.00 72.12 H new ATOM 0 HA MET A 12 19.066 4.036 -11.468 1.00 71.03 H new ATOM 0 HB2 MET A 12 18.603 1.312 -10.691 1.00 21.21 H new ATOM 0 HB3 MET A 12 19.983 1.325 -11.772 1.00 21.21 H new ATOM 0 HG2 MET A 12 21.316 2.170 -10.181 1.00 64.33 H new ATOM 0 HG3 MET A 12 20.224 3.511 -9.895 1.00 64.33 H new ATOM 0 HE1 MET A 12 21.300 1.139 -6.589 1.00 40.52 H new ATOM 0 HE2 MET A 12 22.063 0.921 -8.182 1.00 40.52 H new ATOM 0 HE3 MET A 12 21.874 2.555 -7.502 1.00 40.52 H new ATOM 215 N PHE A 13 18.388 2.474 -14.216 1.00 74.25 N ATOM 216 CA PHE A 13 18.720 2.359 -15.632 1.00 35.22 C ATOM 217 C PHE A 13 18.347 3.633 -16.383 1.00 53.42 C ATOM 218 O PHE A 13 17.566 4.459 -15.908 1.00 63.40 O ATOM 219 CB PHE A 13 17.999 1.159 -16.251 1.00 12.25 C ATOM 220 CG PHE A 13 18.835 -0.088 -16.290 1.00 2.33 C ATOM 221 CD1 PHE A 13 19.227 -0.712 -15.117 1.00 31.24 C ATOM 222 CD2 PHE A 13 19.230 -0.635 -17.500 1.00 21.12 C ATOM 223 CE1 PHE A 13 19.996 -1.860 -15.149 1.00 62.10 C ATOM 224 CE2 PHE A 13 19.999 -1.783 -17.539 1.00 0.25 C ATOM 225 CZ PHE A 13 20.384 -2.395 -16.362 1.00 34.42 C ATOM 0 H PHE A 13 17.474 2.097 -13.965 1.00 74.25 H new ATOM 0 HA PHE A 13 19.797 2.210 -15.716 1.00 35.22 H new ATOM 0 HB2 PHE A 13 17.090 0.960 -15.684 1.00 12.25 H new ATOM 0 HB3 PHE A 13 17.693 1.413 -17.266 1.00 12.25 H new ATOM 0 HD1 PHE A 13 18.928 -0.296 -14.166 1.00 31.24 H new ATOM 0 HD2 PHE A 13 18.934 -0.159 -18.423 1.00 21.12 H new ATOM 0 HE1 PHE A 13 20.293 -2.338 -14.227 1.00 62.10 H new ATOM 0 HE2 PHE A 13 20.298 -2.201 -18.489 1.00 0.25 H new ATOM 0 HZ PHE A 13 20.987 -3.290 -16.390 1.00 34.42 H new ATOM 235 N PRO A 14 18.918 3.799 -17.585 1.00 51.44 N ATOM 236 CA PRO A 14 18.661 4.971 -18.429 1.00 23.42 C ATOM 237 C PRO A 14 17.280 4.930 -19.073 1.00 33.24 C ATOM 238 O PRO A 14 16.815 5.924 -19.631 1.00 31.33 O ATOM 239 CB PRO A 14 19.753 4.883 -19.499 1.00 14.34 C ATOM 240 CG PRO A 14 20.091 3.435 -19.577 1.00 60.41 C ATOM 241 CD PRO A 14 19.858 2.856 -18.214 1.00 51.31 C ATOM 0 HA PRO A 14 18.680 5.898 -17.856 1.00 23.42 H new ATOM 0 HB2 PRO A 14 19.398 5.259 -20.459 1.00 14.34 H new ATOM 0 HB3 PRO A 14 20.624 5.479 -19.226 1.00 14.34 H new ATOM 0 HG2 PRO A 14 19.471 2.934 -20.320 1.00 60.41 H new ATOM 0 HG3 PRO A 14 21.128 3.297 -19.882 1.00 60.41 H new ATOM 0 HD2 PRO A 14 19.437 1.852 -18.273 1.00 51.31 H new ATOM 0 HD3 PRO A 14 20.786 2.780 -17.648 1.00 51.31 H new ATOM 249 N SER A 15 16.628 3.774 -18.991 1.00 14.51 N ATOM 250 CA SER A 15 15.300 3.604 -19.569 1.00 33.42 C ATOM 251 C SER A 15 14.258 4.388 -18.778 1.00 12.35 C ATOM 252 O SER A 15 13.140 4.604 -19.246 1.00 11.15 O ATOM 253 CB SER A 15 14.922 2.121 -19.602 1.00 13.51 C ATOM 254 OG SER A 15 13.857 1.887 -20.507 1.00 70.11 O ATOM 0 H SER A 15 16.998 2.942 -18.530 1.00 14.51 H new ATOM 0 HA SER A 15 15.322 3.990 -20.588 1.00 33.42 H new ATOM 0 HB2 SER A 15 15.789 1.528 -19.894 1.00 13.51 H new ATOM 0 HB3 SER A 15 14.633 1.794 -18.603 1.00 13.51 H new ATOM 0 HG SER A 15 13.635 0.932 -20.511 1.00 70.11 H new ATOM 260 N SER A 16 14.633 4.813 -17.575 1.00 62.22 N ATOM 261 CA SER A 16 13.731 5.570 -16.716 1.00 1.51 C ATOM 262 C SER A 16 13.692 7.038 -17.130 1.00 13.43 C ATOM 263 O SER A 16 12.806 7.786 -16.718 1.00 13.33 O ATOM 264 CB SER A 16 14.166 5.452 -15.254 1.00 1.51 C ATOM 265 OG SER A 16 15.392 6.127 -15.031 1.00 11.44 O ATOM 0 H SER A 16 15.556 4.645 -17.174 1.00 62.22 H new ATOM 0 HA SER A 16 12.730 5.153 -16.824 1.00 1.51 H new ATOM 0 HB2 SER A 16 13.394 5.869 -14.607 1.00 1.51 H new ATOM 0 HB3 SER A 16 14.272 4.401 -14.987 1.00 1.51 H new ATOM 0 HG SER A 16 16.136 5.555 -15.313 1.00 11.44 H new