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= -0.101 K(o=-0.1,f=-0.64) 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 88:sc= 0.31 USER MOD ----------------------------------------------------------------- ATOM 39 N LYS A 3 5.979 -3.175 -1.796 1.00 75.21 N ATOM 40 CA LYS A 3 5.993 -3.920 -3.049 1.00 62.15 C ATOM 41 C LYS A 3 6.295 -2.998 -4.227 1.00 22.43 C ATOM 42 O LYS A 3 6.863 -3.426 -5.232 1.00 4.41 O ATOM 43 CB LYS A 3 4.649 -4.619 -3.267 1.00 63.10 C ATOM 44 CG LYS A 3 3.457 -3.680 -3.197 1.00 62.43 C ATOM 45 CD LYS A 3 2.648 -3.710 -4.483 1.00 32.51 C ATOM 46 CE LYS A 3 1.646 -4.855 -4.484 1.00 51.11 C ATOM 47 NZ LYS A 3 0.344 -4.452 -5.085 1.00 3.11 N ATOM 0 HA LYS A 3 6.780 -4.671 -2.986 1.00 62.15 H new ATOM 0 HB2 LYS A 3 4.658 -5.110 -4.240 1.00 63.10 H new ATOM 0 HB3 LYS A 3 4.530 -5.401 -2.517 1.00 63.10 H new ATOM 0 HG2 LYS A 3 2.820 -3.961 -2.358 1.00 62.43 H new ATOM 0 HG3 LYS A 3 3.803 -2.664 -3.007 1.00 62.43 H new ATOM 0 HD2 LYS A 3 2.121 -2.764 -4.605 1.00 32.51 H new ATOM 0 HD3 LYS A 3 3.320 -3.812 -5.335 1.00 32.51 H new ATOM 0 HE2 LYS A 3 2.058 -5.697 -5.040 1.00 51.11 H new ATOM 0 HE3 LYS A 3 1.484 -5.197 -3.462 1.00 51.11 H new ATOM 0 HZ1 LYS A 3 -0.311 -5.259 -5.067 1.00 3.11 H new ATOM 0 HZ2 LYS A 3 -0.061 -3.665 -4.539 1.00 3.11 H new ATOM 0 HZ3 LYS A 3 0.494 -4.150 -6.069 1.00 3.11 H new ATOM 61 N ASP A 4 5.913 -1.733 -4.095 1.00 21.04 N ATOM 62 CA ASP A 4 6.146 -0.750 -5.147 1.00 35.34 C ATOM 63 C ASP A 4 7.575 -0.222 -5.090 1.00 45.14 C ATOM 64 O ASP A 4 8.087 0.322 -6.070 1.00 52.02 O ATOM 65 CB ASP A 4 5.155 0.408 -5.020 1.00 2.35 C ATOM 66 CG ASP A 4 4.168 0.455 -6.170 1.00 4.35 C ATOM 67 OD1 ASP A 4 4.616 0.554 -7.331 1.00 71.40 O ATOM 68 OD2 ASP A 4 2.949 0.395 -5.908 1.00 74.40 O ATOM 0 H ASP A 4 5.441 -1.364 -3.270 1.00 21.04 H new ATOM 0 HA ASP A 4 5.998 -1.241 -6.109 1.00 35.34 H new ATOM 0 HB2 ASP A 4 4.610 0.314 -4.081 1.00 2.35 H new ATOM 0 HB3 ASP A 4 5.704 1.349 -4.977 1.00 2.35 H new ATOM 73 N LEU A 5 8.216 -0.384 -3.938 1.00 33.42 N ATOM 74 CA LEU A 5 9.587 0.077 -3.753 1.00 2.12 C ATOM 75 C LEU A 5 10.534 -0.629 -4.718 1.00 23.24 C ATOM 76 O LEU A 5 11.640 -0.155 -4.976 1.00 45.31 O ATOM 77 CB LEU A 5 10.037 -0.164 -2.311 1.00 0.43 C ATOM 78 CG LEU A 5 10.238 1.086 -1.453 1.00 12.12 C ATOM 79 CD1 LEU A 5 11.481 1.842 -1.894 1.00 4.22 C ATOM 80 CD2 LEU A 5 9.012 1.985 -1.524 1.00 73.42 C ATOM 0 H LEU A 5 7.808 -0.832 -3.117 1.00 33.42 H new ATOM 0 HA LEU A 5 9.616 1.146 -3.962 1.00 2.12 H new ATOM 0 HB2 LEU A 5 9.299 -0.801 -1.823 1.00 0.43 H new ATOM 0 HB3 LEU A 5 10.974 -0.720 -2.332 1.00 0.43 H new ATOM 0 HG LEU A 5 10.376 0.774 -0.418 1.00 12.12 H new ATOM 0 HD11 LEU A 5 11.608 2.728 -1.272 1.00 4.22 H new ATOM 0 HD12 LEU A 5 12.354 1.198 -1.790 1.00 4.22 H new ATOM 0 HD13 LEU A 5 11.373 2.142 -2.936 1.00 4.22 H new ATOM 0 HD21 LEU A 5 9.173 2.869 -0.907 1.00 73.42 H new ATOM 0 HD22 LEU A 5 8.843 2.289 -2.557 1.00 73.42 H new ATOM 0 HD23 LEU A 5 8.141 1.442 -1.158 1.00 73.42 H new ATOM 92 N ARG A 6 10.092 -1.764 -5.248 1.00 74.34 N ATOM 93 CA ARG A 6 10.899 -2.536 -6.186 1.00 3.53 C ATOM 94 C ARG A 6 10.925 -1.869 -7.558 1.00 53.10 C ATOM 95 O ARG A 6 11.787 -2.163 -8.387 1.00 14.01 O ATOM 96 CB ARG A 6 10.355 -3.960 -6.309 1.00 23.03 C ATOM 97 CG ARG A 6 11.435 -5.008 -6.526 1.00 11.35 C ATOM 98 CD ARG A 6 10.959 -6.392 -6.113 1.00 10.31 C ATOM 99 NE ARG A 6 10.968 -7.330 -7.232 1.00 65.00 N ATOM 100 CZ ARG A 6 12.074 -7.886 -7.716 1.00 12.23 C ATOM 101 NH1 ARG A 6 13.253 -7.599 -7.181 1.00 34.54 N ATOM 102 NH2 ARG A 6 12.001 -8.731 -8.736 1.00 42.43 N ATOM 0 H ARG A 6 9.179 -2.170 -5.044 1.00 74.34 H new ATOM 0 HA ARG A 6 11.918 -2.576 -5.802 1.00 3.53 H new ATOM 0 HB2 ARG A 6 9.798 -4.206 -5.405 1.00 23.03 H new ATOM 0 HB3 ARG A 6 9.650 -4.000 -7.139 1.00 23.03 H new ATOM 0 HG2 ARG A 6 11.726 -5.020 -7.576 1.00 11.35 H new ATOM 0 HG3 ARG A 6 12.323 -4.741 -5.953 1.00 11.35 H new ATOM 0 HD2 ARG A 6 11.598 -6.772 -5.316 1.00 10.31 H new ATOM 0 HD3 ARG A 6 9.950 -6.322 -5.707 1.00 10.31 H new ATOM 0 HE ARG A 6 10.077 -7.572 -7.666 1.00 65.00 H new ATOM 0 HH11 ARG A 6 13.313 -6.950 -6.396 1.00 34.54 H new ATOM 0 HH12 ARG A 6 14.100 -8.027 -7.554 1.00 34.54 H new ATOM 0 HH21 ARG A 6 11.096 -8.954 -9.149 1.00 42.43 H new ATOM 0 HH22 ARG A 6 12.850 -9.157 -9.107 1.00 42.43 H new ATOM 116 N HIS A 7 9.973 -0.970 -7.791 1.00 65.14 N ATOM 117 CA HIS A 7 9.887 -0.262 -9.063 1.00 53.53 C ATOM 118 C HIS A 7 10.966 0.812 -9.162 1.00 64.10 C ATOM 119 O HIS A 7 11.259 1.314 -10.247 1.00 14.01 O ATOM 120 CB HIS A 7 8.505 0.372 -9.225 1.00 13.32 C ATOM 121 CG HIS A 7 7.422 -0.619 -9.522 1.00 1.00 C ATOM 122 ND1 HIS A 7 7.455 -1.925 -9.080 1.00 1.33 N ATOM 123 CD2 HIS A 7 6.270 -0.489 -10.220 1.00 51.13 C ATOM 124 CE1 HIS A 7 6.371 -2.555 -9.495 1.00 30.33 C ATOM 125 NE2 HIS A 7 5.635 -1.706 -10.189 1.00 31.13 N ATOM 0 H HIS A 7 9.252 -0.715 -7.116 1.00 65.14 H new ATOM 0 HA HIS A 7 10.044 -0.985 -9.864 1.00 53.53 H new ATOM 0 HB2 HIS A 7 8.252 0.911 -8.312 1.00 13.32 H new ATOM 0 HB3 HIS A 7 8.544 1.107 -10.029 1.00 13.32 H new ATOM 0 HD2 HIS A 7 5.916 0.406 -10.710 1.00 51.13 H new ATOM 0 HE1 HIS A 7 6.128 -3.589 -9.300 1.00 30.33 H new ATOM 0 HE2 HIS A 7 4.740 -1.920 -10.630 1.00 31.13 H new ATOM 133 N ALA A 8 11.555 1.159 -8.022 1.00 52.11 N ATOM 134 CA ALA A 8 12.603 2.172 -7.981 1.00 35.43 C ATOM 135 C ALA A 8 13.909 1.634 -8.554 1.00 71.55 C ATOM 136 O ALA A 8 14.839 2.393 -8.827 1.00 15.41 O ATOM 137 CB ALA A 8 12.811 2.657 -6.554 1.00 10.31 C ATOM 0 H ALA A 8 11.324 0.754 -7.115 1.00 52.11 H new ATOM 0 HA ALA A 8 12.286 3.013 -8.597 1.00 35.43 H new ATOM 0 HB1 ALA A 8 13.596 3.413 -6.537 1.00 10.31 H new ATOM 0 HB2 ALA A 8 11.884 3.089 -6.178 1.00 10.31 H new ATOM 0 HB3 ALA A 8 13.103 1.817 -5.923 1.00 10.31 H new ATOM 143 N PHE A 9 13.973 0.319 -8.735 1.00 62.42 N ATOM 144 CA PHE A 9 15.167 -0.321 -9.275 1.00 60.43 C ATOM 145 C PHE A 9 15.357 0.036 -10.747 1.00 22.34 C ATOM 146 O PHE A 9 16.455 -0.089 -11.290 1.00 31.42 O ATOM 147 CB PHE A 9 15.074 -1.840 -9.115 1.00 71.35 C ATOM 148 CG PHE A 9 15.601 -2.338 -7.800 1.00 34.02 C ATOM 149 CD1 PHE A 9 14.789 -2.359 -6.677 1.00 71.31 C ATOM 150 CD2 PHE A 9 16.907 -2.785 -7.686 1.00 21.00 C ATOM 151 CE1 PHE A 9 15.271 -2.816 -5.465 1.00 65.12 C ATOM 152 CE2 PHE A 9 17.395 -3.243 -6.477 1.00 21.33 C ATOM 153 CZ PHE A 9 16.576 -3.260 -5.365 1.00 53.21 C ATOM 0 H PHE A 9 13.212 -0.324 -8.516 1.00 62.42 H new ATOM 0 HA PHE A 9 16.029 0.044 -8.716 1.00 60.43 H new ATOM 0 HB2 PHE A 9 14.033 -2.145 -9.219 1.00 71.35 H new ATOM 0 HB3 PHE A 9 15.628 -2.317 -9.923 1.00 71.35 H new ATOM 0 HD1 PHE A 9 13.768 -2.014 -6.750 1.00 71.31 H new ATOM 0 HD2 PHE A 9 17.552 -2.775 -8.552 1.00 21.00 H new ATOM 0 HE1 PHE A 9 14.629 -2.826 -4.597 1.00 65.12 H new ATOM 0 HE2 PHE A 9 18.416 -3.587 -6.402 1.00 21.33 H new ATOM 0 HZ PHE A 9 16.954 -3.619 -4.419 1.00 53.21 H new ATOM 163 N ARG A 10 14.280 0.480 -11.385 1.00 51.24 N ATOM 164 CA ARG A 10 14.327 0.854 -12.794 1.00 32.11 C ATOM 165 C ARG A 10 14.769 2.305 -12.957 1.00 2.11 C ATOM 166 O ARG A 10 15.166 2.725 -14.044 1.00 2.12 O ATOM 167 CB ARG A 10 12.957 0.651 -13.443 1.00 55.21 C ATOM 168 CG ARG A 10 12.399 -0.751 -13.264 1.00 30.44 C ATOM 169 CD ARG A 10 11.886 -1.319 -14.578 1.00 35.14 C ATOM 170 NE ARG A 10 11.065 -2.510 -14.376 1.00 20.33 N ATOM 171 CZ ARG A 10 10.671 -3.307 -15.363 1.00 31.12 C ATOM 172 NH1 ARG A 10 11.021 -3.041 -16.614 1.00 32.33 N ATOM 173 NH2 ARG A 10 9.925 -4.373 -15.099 1.00 45.24 N ATOM 0 H ARG A 10 13.364 0.590 -10.950 1.00 51.24 H new ATOM 0 HA ARG A 10 15.055 0.213 -13.290 1.00 32.11 H new ATOM 0 HB2 ARG A 10 12.254 1.369 -13.020 1.00 55.21 H new ATOM 0 HB3 ARG A 10 13.033 0.869 -14.508 1.00 55.21 H new ATOM 0 HG2 ARG A 10 13.174 -1.404 -12.862 1.00 30.44 H new ATOM 0 HG3 ARG A 10 11.589 -0.731 -12.534 1.00 30.44 H new ATOM 0 HD2 ARG A 10 11.302 -0.560 -15.098 1.00 35.14 H new ATOM 0 HD3 ARG A 10 12.731 -1.566 -15.221 1.00 35.14 H new ATOM 0 HE ARG A 10 10.779 -2.742 -13.425 1.00 20.33 H new ATOM 0 HH11 ARG A 10 11.594 -2.223 -16.820 1.00 32.33 H new ATOM 0 HH12 ARG A 10 10.717 -3.655 -17.370 1.00 32.33 H new ATOM 0 HH21 ARG A 10 9.654 -4.580 -14.138 1.00 45.24 H new ATOM 0 HH22 ARG A 10 9.623 -4.985 -15.857 1.00 45.24 H new ATOM 187 N SER A 11 14.697 3.066 -11.870 1.00 1.15 N ATOM 188 CA SER A 11 15.086 4.471 -11.893 1.00 12.32 C ATOM 189 C SER A 11 16.597 4.614 -12.046 1.00 1.54 C ATOM 190 O SER A 11 17.090 5.639 -12.518 1.00 32.43 O ATOM 191 CB SER A 11 14.622 5.172 -10.614 1.00 65.20 C ATOM 192 OG SER A 11 14.996 6.539 -10.617 1.00 65.41 O ATOM 0 H SER A 11 14.373 2.733 -10.962 1.00 1.15 H new ATOM 0 HA SER A 11 14.606 4.941 -12.751 1.00 12.32 H new ATOM 0 HB2 SER A 11 13.539 5.088 -10.522 1.00 65.20 H new ATOM 0 HB3 SER A 11 15.055 4.675 -9.746 1.00 65.20 H new ATOM 0 HG SER A 11 14.687 6.965 -9.790 1.00 65.41 H new ATOM 198 N MET A 12 17.327 3.580 -11.642 1.00 72.42 N ATOM 199 CA MET A 12 18.782 3.589 -11.735 1.00 62.20 C ATOM 200 C MET A 12 19.236 3.385 -13.177 1.00 23.11 C ATOM 201 O MET A 12 20.364 3.724 -13.537 1.00 32.21 O ATOM 202 CB MET A 12 19.378 2.500 -10.841 1.00 64.44 C ATOM 203 CG MET A 12 20.674 2.912 -10.162 1.00 43.45 C ATOM 204 SD MET A 12 21.362 1.607 -9.126 1.00 61.13 S ATOM 205 CE MET A 12 21.290 2.382 -7.513 1.00 35.40 C ATOM 0 H MET A 12 16.935 2.725 -11.247 1.00 72.42 H new ATOM 0 HA MET A 12 19.137 4.562 -11.396 1.00 62.20 H new ATOM 0 HB2 MET A 12 18.648 2.228 -10.078 1.00 64.44 H new ATOM 0 HB3 MET A 12 19.559 1.608 -11.441 1.00 64.44 H new ATOM 0 HG2 MET A 12 21.405 3.191 -10.921 1.00 43.45 H new ATOM 0 HG3 MET A 12 20.494 3.798 -9.552 1.00 43.45 H new ATOM 0 HE1 MET A 12 21.683 1.696 -6.762 1.00 35.40 H new ATOM 0 HE2 MET A 12 21.888 3.293 -7.520 1.00 35.40 H new ATOM 0 HE3 MET A 12 20.256 2.629 -7.274 1.00 35.40 H new ATOM 215 N PHE A 13 18.352 2.829 -13.998 1.00 73.02 N ATOM 216 CA PHE A 13 18.663 2.579 -15.401 1.00 34.12 C ATOM 217 C PHE A 13 18.285 3.779 -16.264 1.00 2.21 C ATOM 218 O PHE A 13 17.516 4.650 -15.858 1.00 52.50 O ATOM 219 CB PHE A 13 17.927 1.331 -15.893 1.00 62.24 C ATOM 220 CG PHE A 13 18.722 0.066 -15.739 1.00 5.14 C ATOM 221 CD1 PHE A 13 19.067 -0.402 -14.481 1.00 14.24 C ATOM 222 CD2 PHE A 13 19.126 -0.655 -16.851 1.00 35.01 C ATOM 223 CE1 PHE A 13 19.799 -1.565 -14.336 1.00 1.24 C ATOM 224 CE2 PHE A 13 19.858 -1.819 -16.712 1.00 71.10 C ATOM 225 CZ PHE A 13 20.194 -2.275 -15.452 1.00 41.05 C ATOM 0 H PHE A 13 17.414 2.543 -13.716 1.00 73.02 H new ATOM 0 HA PHE A 13 19.737 2.417 -15.486 1.00 34.12 H new ATOM 0 HB2 PHE A 13 16.991 1.231 -15.344 1.00 62.24 H new ATOM 0 HB3 PHE A 13 17.668 1.462 -16.944 1.00 62.24 H new ATOM 0 HD1 PHE A 13 18.760 0.149 -13.604 1.00 14.24 H new ATOM 0 HD2 PHE A 13 18.866 -0.303 -17.838 1.00 35.01 H new ATOM 0 HE1 PHE A 13 20.062 -1.918 -13.350 1.00 1.24 H new ATOM 0 HE2 PHE A 13 20.167 -2.371 -17.587 1.00 71.10 H new ATOM 0 HZ PHE A 13 20.765 -3.185 -15.340 1.00 41.05 H new ATOM 235 N PRO A 14 18.840 3.828 -17.484 1.00 71.42 N ATOM 236 CA PRO A 14 18.577 4.916 -18.431 1.00 31.42 C ATOM 237 C PRO A 14 17.194 4.811 -19.064 1.00 14.40 C ATOM 238 O PRO A 14 16.707 5.763 -19.675 1.00 32.14 O ATOM 239 CB PRO A 14 19.666 4.734 -19.491 1.00 75.14 C ATOM 240 CG PRO A 14 20.021 3.289 -19.426 1.00 73.40 C ATOM 241 CD PRO A 14 19.766 2.824 -18.034 1.00 61.51 C ATOM 0 HA PRO A 14 18.594 5.892 -17.946 1.00 31.42 H new ATOM 0 HB2 PRO A 14 19.304 5.008 -20.482 1.00 75.14 H new ATOM 0 HB3 PRO A 14 20.531 5.364 -19.282 1.00 75.14 H new ATOM 0 HG2 PRO A 14 19.425 2.716 -20.136 1.00 73.40 H new ATOM 0 HG3 PRO A 14 21.067 3.139 -19.694 1.00 73.40 H new ATOM 0 HD2 PRO A 14 19.326 1.827 -18.021 1.00 61.51 H new ATOM 0 HD3 PRO A 14 20.688 2.773 -17.455 1.00 61.51 H new ATOM 249 N SER A 15 16.565 3.650 -18.914 1.00 21.21 N ATOM 250 CA SER A 15 15.239 3.421 -19.474 1.00 75.52 C ATOM 251 C SER A 15 14.185 4.234 -18.728 1.00 24.45 C ATOM 252 O SER A 15 13.042 4.343 -19.169 1.00 54.11 O ATOM 253 CB SER A 15 14.887 1.933 -19.415 1.00 70.32 C ATOM 254 OG SER A 15 14.033 1.654 -18.319 1.00 61.43 O ATOM 0 H SER A 15 16.953 2.853 -18.409 1.00 21.21 H new ATOM 0 HA SER A 15 15.252 3.744 -20.515 1.00 75.52 H new ATOM 0 HB2 SER A 15 14.401 1.634 -20.344 1.00 70.32 H new ATOM 0 HB3 SER A 15 15.800 1.343 -19.328 1.00 70.32 H new ATOM 0 HG SER A 15 13.821 0.697 -18.304 1.00 61.43 H new ATOM 260 N SER A 16 14.581 4.802 -17.593 1.00 14.01 N ATOM 261 CA SER A 16 13.671 5.602 -16.781 1.00 51.24 C ATOM 262 C SER A 16 13.658 7.054 -17.251 1.00 72.33 C ATOM 263 O SER A 16 12.636 7.734 -17.169 1.00 51.10 O ATOM 264 CB SER A 16 14.075 5.535 -15.307 1.00 43.15 C ATOM 265 OG SER A 16 13.344 4.532 -14.623 1.00 42.43 O ATOM 0 H SER A 16 15.525 4.723 -17.215 1.00 14.01 H new ATOM 0 HA SER A 16 12.667 5.192 -16.894 1.00 51.24 H new ATOM 0 HB2 SER A 16 15.142 5.329 -15.228 1.00 43.15 H new ATOM 0 HB3 SER A 16 13.901 6.502 -14.835 1.00 43.15 H new ATOM 0 HG SER A 16 13.813 3.675 -14.701 1.00 42.43 H new