USER MOD reduce.3.24.130724 H: found=0, std=0, add=114, 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 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 THR OG1 : rot 180:sc= 0.129 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 65:sc= 0.835 USER MOD ----------------------------------------------------------------- ATOM 18 N LYS A 2 -0.032 0.202 -2.445 1.00 43.02 N ATOM 19 CA LYS A 2 -0.934 0.653 -3.499 1.00 24.01 C ATOM 20 C LYS A 2 -2.386 0.572 -3.042 1.00 21.24 C ATOM 21 O LYS A 2 -2.967 -0.512 -2.969 1.00 41.40 O ATOM 22 CB LYS A 2 -0.737 -0.190 -4.762 1.00 42.41 C ATOM 23 CG LYS A 2 0.470 0.222 -5.586 1.00 13.34 C ATOM 24 CD LYS A 2 0.097 0.469 -7.038 1.00 42.34 C ATOM 25 CE LYS A 2 1.219 0.060 -7.980 1.00 74.33 C ATOM 26 NZ LYS A 2 2.219 1.149 -8.156 1.00 51.53 N1+ ATOM 0 HA LYS A 2 -0.700 1.693 -3.724 1.00 24.01 H new ATOM 0 HB2 LYS A 2 -0.632 -1.237 -4.477 1.00 42.41 H new ATOM 0 HB3 LYS A 2 -1.631 -0.116 -5.381 1.00 42.41 H new ATOM 0 HG2 LYS A 2 0.909 1.126 -5.163 1.00 13.34 H new ATOM 0 HG3 LYS A 2 1.231 -0.557 -5.532 1.00 13.34 H new ATOM 0 HD2 LYS A 2 -0.806 -0.090 -7.283 1.00 42.34 H new ATOM 0 HD3 LYS A 2 -0.133 1.525 -7.181 1.00 42.34 H new ATOM 0 HE2 LYS A 2 1.715 -0.829 -7.590 1.00 74.33 H new ATOM 0 HE3 LYS A 2 0.800 -0.208 -8.950 1.00 74.33 H new ATOM 0 HZ1 LYS A 2 2.967 0.832 -8.805 1.00 51.53 H new ATOM 0 HZ2 LYS A 2 1.751 1.989 -8.552 1.00 51.53 H new ATOM 0 HZ3 LYS A 2 2.638 1.388 -7.235 1.00 51.53 H new ATOM 40 N THR A 3 -2.970 1.727 -2.737 1.00 15.52 N ATOM 41 CA THR A 3 -4.356 1.787 -2.289 1.00 53.32 C ATOM 42 C THR A 3 -5.283 1.078 -3.269 1.00 71.41 C ATOM 43 O THR A 3 -6.337 0.570 -2.884 1.00 32.43 O ATOM 44 CB THR A 3 -4.828 3.243 -2.115 1.00 3.35 C ATOM 45 OG1 THR A 3 -3.755 4.145 -2.413 1.00 34.20 O ATOM 46 CG2 THR A 3 -5.323 3.487 -0.698 1.00 15.42 C ATOM 0 H THR A 3 -2.505 2.633 -2.792 1.00 15.52 H new ATOM 0 HA THR A 3 -4.398 1.281 -1.324 1.00 53.32 H new ATOM 0 HB THR A 3 -5.653 3.419 -2.806 1.00 3.35 H new ATOM 0 HG1 THR A 3 -4.064 5.068 -2.302 1.00 34.20 H new ATOM 0 HG21 THR A 3 -5.651 4.522 -0.600 1.00 15.42 H new ATOM 0 HG22 THR A 3 -6.158 2.820 -0.485 1.00 15.42 H new ATOM 0 HG23 THR A 3 -4.515 3.294 0.008 1.00 15.42 H new ATOM 54 N ILE A 4 -4.884 1.048 -4.536 1.00 72.43 N ATOM 55 CA ILE A 4 -5.680 0.399 -5.571 1.00 30.21 C ATOM 56 C ILE A 4 -5.850 -1.088 -5.282 1.00 53.51 C ATOM 57 O ILE A 4 -6.821 -1.710 -5.715 1.00 24.42 O ATOM 58 CB ILE A 4 -5.042 0.570 -6.962 1.00 52.35 C ATOM 59 CG1 ILE A 4 -3.666 -0.098 -7.001 1.00 64.31 C ATOM 60 CG2 ILE A 4 -4.931 2.045 -7.316 1.00 74.44 C ATOM 61 CD1 ILE A 4 -3.615 -1.327 -7.882 1.00 71.24 C ATOM 0 H ILE A 4 -4.015 1.465 -4.871 1.00 72.43 H new ATOM 0 HA ILE A 4 -6.657 0.882 -5.567 1.00 30.21 H new ATOM 0 HB ILE A 4 -5.681 0.086 -7.701 1.00 52.35 H new ATOM 0 HG12 ILE A 4 -2.931 0.624 -7.356 1.00 64.31 H new ATOM 0 HG13 ILE A 4 -3.377 -0.375 -5.987 1.00 64.31 H new ATOM 0 HG21 ILE A 4 -4.478 2.149 -8.302 1.00 74.44 H new ATOM 0 HG22 ILE A 4 -5.925 2.493 -7.324 1.00 74.44 H new ATOM 0 HG23 ILE A 4 -4.311 2.551 -6.576 1.00 74.44 H new ATOM 0 HD11 ILE A 4 -2.610 -1.748 -7.862 1.00 71.24 H new ATOM 0 HD12 ILE A 4 -4.326 -2.067 -7.515 1.00 71.24 H new ATOM 0 HD13 ILE A 4 -3.873 -1.052 -8.905 1.00 71.24 H new ATOM 73 N LEU A 5 -4.901 -1.654 -4.545 1.00 20.13 N ATOM 74 CA LEU A 5 -4.947 -3.070 -4.195 1.00 54.31 C ATOM 75 C LEU A 5 -6.239 -3.409 -3.461 1.00 41.10 C ATOM 76 O LEU A 5 -6.888 -4.413 -3.757 1.00 54.45 O ATOM 77 CB LEU A 5 -3.743 -3.440 -3.326 1.00 10.23 C ATOM 78 CG LEU A 5 -2.367 -3.200 -3.948 1.00 63.13 C ATOM 79 CD1 LEU A 5 -1.280 -3.266 -2.886 1.00 21.10 C ATOM 80 CD2 LEU A 5 -2.097 -4.212 -5.053 1.00 23.34 C ATOM 0 H LEU A 5 -4.091 -1.155 -4.178 1.00 20.13 H new ATOM 0 HA LEU A 5 -4.913 -3.647 -5.119 1.00 54.31 H new ATOM 0 HB2 LEU A 5 -3.803 -2.873 -2.397 1.00 10.23 H new ATOM 0 HB3 LEU A 5 -3.821 -4.495 -3.062 1.00 10.23 H new ATOM 0 HG LEU A 5 -2.358 -2.202 -4.386 1.00 63.13 H new ATOM 0 HD11 LEU A 5 -0.308 -3.093 -3.349 1.00 21.10 H new ATOM 0 HD12 LEU A 5 -1.463 -2.503 -2.130 1.00 21.10 H new ATOM 0 HD13 LEU A 5 -1.288 -4.250 -2.417 1.00 21.10 H new ATOM 0 HD21 LEU A 5 -1.113 -4.026 -5.484 1.00 23.34 H new ATOM 0 HD22 LEU A 5 -2.127 -5.220 -4.639 1.00 23.34 H new ATOM 0 HD23 LEU A 5 -2.857 -4.116 -5.828 1.00 23.34 H new ATOM 92 N ARG A 6 -6.610 -2.564 -2.504 1.00 71.11 N ATOM 93 CA ARG A 6 -7.828 -2.773 -1.729 1.00 53.00 C ATOM 94 C ARG A 6 -9.040 -2.902 -2.646 1.00 15.40 C ATOM 95 O ARG A 6 -10.001 -3.604 -2.327 1.00 4.20 O ATOM 96 CB ARG A 6 -8.038 -1.618 -0.748 1.00 71.24 C ATOM 97 CG ARG A 6 -7.225 -1.750 0.530 1.00 71.42 C ATOM 98 CD ARG A 6 -7.370 -0.519 1.411 1.00 1.32 C ATOM 99 NE ARG A 6 -8.129 -0.803 2.627 1.00 13.11 N ATOM 100 CZ ARG A 6 -8.312 0.081 3.601 1.00 74.41 C ATOM 101 NH1 ARG A 6 -7.795 1.299 3.504 1.00 32.20 N1+ ATOM 102 NH2 ARG A 6 -9.014 -0.252 4.677 1.00 75.54 N ATOM 0 H ARG A 6 -6.085 -1.728 -2.247 1.00 71.11 H new ATOM 0 HA ARG A 6 -7.717 -3.701 -1.169 1.00 53.00 H new ATOM 0 HB2 ARG A 6 -7.776 -0.682 -1.241 1.00 71.24 H new ATOM 0 HB3 ARG A 6 -9.096 -1.558 -0.491 1.00 71.24 H new ATOM 0 HG2 ARG A 6 -7.550 -2.633 1.080 1.00 71.42 H new ATOM 0 HG3 ARG A 6 -6.174 -1.899 0.281 1.00 71.42 H new ATOM 0 HD2 ARG A 6 -6.381 -0.147 1.679 1.00 1.32 H new ATOM 0 HD3 ARG A 6 -7.867 0.272 0.850 1.00 1.32 H new ATOM 0 HE ARG A 6 -8.540 -1.730 2.733 1.00 13.11 H new ATOM 0 HH11 ARG A 6 -7.255 1.559 2.679 1.00 32.20 H new ATOM 0 HH12 ARG A 6 -7.938 1.975 4.254 1.00 32.20 H new ATOM 0 HH21 ARG A 6 -9.413 -1.187 4.756 1.00 75.54 H new ATOM 0 HH22 ARG A 6 -9.154 0.427 5.425 1.00 75.54 H new ATOM 116 N PHE A 7 -8.989 -2.221 -3.786 1.00 62.32 N ATOM 117 CA PHE A 7 -10.084 -2.259 -4.749 1.00 71.51 C ATOM 118 C PHE A 7 -10.111 -3.592 -5.490 1.00 5.41 C ATOM 119 O PHE A 7 -11.092 -4.333 -5.425 1.00 43.40 O ATOM 120 CB PHE A 7 -9.952 -1.108 -5.748 1.00 55.54 C ATOM 121 CG PHE A 7 -10.067 0.250 -5.117 1.00 32.55 C ATOM 122 CD1 PHE A 7 -9.001 0.798 -4.423 1.00 44.34 C ATOM 123 CD2 PHE A 7 -11.240 0.979 -5.221 1.00 73.45 C ATOM 124 CE1 PHE A 7 -9.103 2.047 -3.840 1.00 73.13 C ATOM 125 CE2 PHE A 7 -11.349 2.229 -4.641 1.00 34.04 C ATOM 126 CZ PHE A 7 -10.278 2.764 -3.951 1.00 22.42 C ATOM 0 H PHE A 7 -8.201 -1.636 -4.066 1.00 62.32 H new ATOM 0 HA PHE A 7 -11.020 -2.150 -4.202 1.00 71.51 H new ATOM 0 HB2 PHE A 7 -8.989 -1.185 -6.253 1.00 55.54 H new ATOM 0 HB3 PHE A 7 -10.722 -1.211 -6.512 1.00 55.54 H new ATOM 0 HD1 PHE A 7 -8.079 0.243 -4.336 1.00 44.34 H new ATOM 0 HD2 PHE A 7 -12.079 0.566 -5.761 1.00 73.45 H new ATOM 0 HE1 PHE A 7 -8.265 2.461 -3.299 1.00 73.13 H new ATOM 0 HE2 PHE A 7 -12.270 2.787 -4.727 1.00 34.04 H new ATOM 0 HZ PHE A 7 -10.360 3.742 -3.499 1.00 22.42 H new ATOM 136 N VAL A 8 -9.025 -3.891 -6.198 1.00 53.12 N ATOM 137 CA VAL A 8 -8.922 -5.134 -6.952 1.00 31.45 C ATOM 138 C VAL A 8 -9.104 -6.344 -6.044 1.00 55.51 C ATOM 139 O VAL A 8 -9.585 -7.391 -6.476 1.00 51.14 O ATOM 140 CB VAL A 8 -7.564 -5.243 -7.670 1.00 31.42 C ATOM 141 CG1 VAL A 8 -6.440 -5.428 -6.662 1.00 45.34 C ATOM 142 CG2 VAL A 8 -7.583 -6.387 -8.673 1.00 55.23 C ATOM 0 H VAL A 8 -8.205 -3.289 -6.264 1.00 53.12 H new ATOM 0 HA VAL A 8 -9.718 -5.120 -7.697 1.00 31.45 H new ATOM 0 HB VAL A 8 -7.384 -4.315 -8.213 1.00 31.42 H new ATOM 0 HG11 VAL A 8 -5.488 -5.503 -7.188 1.00 45.34 H new ATOM 0 HG12 VAL A 8 -6.414 -4.574 -5.985 1.00 45.34 H new ATOM 0 HG13 VAL A 8 -6.611 -6.340 -6.090 1.00 45.34 H new ATOM 0 HG21 VAL A 8 -6.616 -6.450 -9.171 1.00 55.23 H new ATOM 0 HG22 VAL A 8 -7.785 -7.323 -8.153 1.00 55.23 H new ATOM 0 HG23 VAL A 8 -8.362 -6.208 -9.414 1.00 55.23 H new ATOM 152 N ALA A 9 -8.716 -6.194 -4.782 1.00 65.43 N ATOM 153 CA ALA A 9 -8.837 -7.275 -3.811 1.00 41.13 C ATOM 154 C ALA A 9 -10.280 -7.759 -3.708 1.00 25.11 C ATOM 155 O ALA A 9 -10.536 -8.897 -3.316 1.00 71.55 O ATOM 156 CB ALA A 9 -8.333 -6.821 -2.450 1.00 42.33 C ATOM 0 H ALA A 9 -8.315 -5.334 -4.408 1.00 65.43 H new ATOM 0 HA ALA A 9 -8.224 -8.109 -4.153 1.00 41.13 H new ATOM 0 HB1 ALA A 9 -8.429 -7.638 -1.735 1.00 42.33 H new ATOM 0 HB2 ALA A 9 -7.286 -6.529 -2.529 1.00 42.33 H new ATOM 0 HB3 ALA A 9 -8.922 -5.970 -2.109 1.00 42.33 H new ATOM 162 N GLY A 10 -11.220 -6.888 -4.062 1.00 61.41 N ATOM 163 CA GLY A 10 -12.625 -7.245 -4.001 1.00 25.11 C ATOM 164 C GLY A 10 -13.100 -7.943 -5.261 1.00 3.31 C ATOM 165 O GLY A 10 -13.939 -8.842 -5.202 1.00 52.42 O ATOM 0 H GLY A 10 -11.033 -5.941 -4.390 1.00 61.41 H new ATOM 0 HA2 GLY A 10 -12.795 -7.895 -3.143 1.00 25.11 H new ATOM 0 HA3 GLY A 10 -13.219 -6.345 -3.842 1.00 25.11 H new ATOM 169 N TYR A 11 -12.565 -7.526 -6.403 1.00 42.22 N ATOM 170 CA TYR A 11 -12.943 -8.114 -7.683 1.00 72.35 C ATOM 171 C TYR A 11 -12.770 -9.630 -7.659 1.00 14.31 C ATOM 172 O TYR A 11 -13.661 -10.374 -8.069 1.00 43.11 O ATOM 173 CB TYR A 11 -12.106 -7.512 -8.812 1.00 61.03 C ATOM 174 CG TYR A 11 -12.320 -8.183 -10.149 1.00 21.33 C ATOM 175 CD1 TYR A 11 -13.597 -8.510 -10.589 1.00 43.03 C ATOM 176 CD2 TYR A 11 -11.245 -8.492 -10.973 1.00 33.13 C ATOM 177 CE1 TYR A 11 -13.796 -9.124 -11.810 1.00 4.31 C ATOM 178 CE2 TYR A 11 -11.435 -9.106 -12.196 1.00 14.35 C ATOM 179 CZ TYR A 11 -12.712 -9.420 -12.610 1.00 64.34 C ATOM 180 OH TYR A 11 -12.906 -10.033 -13.827 1.00 61.13 O ATOM 0 H TYR A 11 -11.869 -6.784 -6.469 1.00 42.22 H new ATOM 0 HA TYR A 11 -13.995 -7.889 -7.860 1.00 72.35 H new ATOM 0 HB2 TYR A 11 -12.345 -6.452 -8.905 1.00 61.03 H new ATOM 0 HB3 TYR A 11 -11.051 -7.579 -8.546 1.00 61.03 H new ATOM 0 HD1 TYR A 11 -14.448 -8.280 -9.965 1.00 43.03 H new ATOM 0 HD2 TYR A 11 -10.243 -8.248 -10.652 1.00 33.13 H new ATOM 0 HE1 TYR A 11 -14.795 -9.371 -12.137 1.00 4.31 H new ATOM 0 HE2 TYR A 11 -10.588 -9.339 -12.824 1.00 14.35 H new ATOM 0 HH TYR A 11 -12.041 -10.170 -14.266 1.00 61.13 H new ATOM 190 N ASP A 12 -11.617 -10.079 -7.175 1.00 65.02 N ATOM 191 CA ASP A 12 -11.325 -11.505 -7.095 1.00 75.54 C ATOM 192 C ASP A 12 -12.384 -12.231 -6.270 1.00 41.32 C ATOM 193 O ASP A 12 -12.643 -13.416 -6.481 1.00 63.40 O ATOM 194 CB ASP A 12 -9.941 -11.731 -6.485 1.00 50.20 C ATOM 195 CG ASP A 12 -9.293 -13.009 -6.978 1.00 64.33 C ATOM 196 OD1 ASP A 12 -9.688 -14.095 -6.506 1.00 71.04 O1- ATOM 197 OD2 ASP A 12 -8.388 -12.923 -7.836 1.00 0.04 O ATOM 0 H ASP A 12 -10.869 -9.476 -6.832 1.00 65.02 H new ATOM 0 HA ASP A 12 -11.337 -11.911 -8.107 1.00 75.54 H new ATOM 0 HB2 ASP A 12 -9.298 -10.885 -6.726 1.00 50.20 H new ATOM 0 HB3 ASP A 12 -10.027 -11.766 -5.399 1.00 50.20 H new ATOM 202 N ILE A 13 -12.989 -11.512 -5.330 1.00 22.04 N ATOM 203 CA ILE A 13 -14.018 -12.088 -4.473 1.00 12.43 C ATOM 204 C ILE A 13 -15.385 -12.037 -5.145 1.00 51.45 C ATOM 205 O ILE A 13 -16.193 -12.955 -5.005 1.00 22.14 O ATOM 206 CB ILE A 13 -14.096 -11.358 -3.119 1.00 42.50 C ATOM 207 CG1 ILE A 13 -12.703 -11.231 -2.502 1.00 34.34 C ATOM 208 CG2 ILE A 13 -15.036 -12.093 -2.175 1.00 53.52 C ATOM 209 CD1 ILE A 13 -12.029 -12.562 -2.252 1.00 32.12 C ATOM 0 H ILE A 13 -12.784 -10.530 -5.143 1.00 22.04 H new ATOM 0 HA ILE A 13 -13.740 -13.128 -4.301 1.00 12.43 H new ATOM 0 HB ILE A 13 -14.491 -10.356 -3.285 1.00 42.50 H new ATOM 0 HG12 ILE A 13 -12.075 -10.633 -3.163 1.00 34.34 H new ATOM 0 HG13 ILE A 13 -12.780 -10.689 -1.559 1.00 34.34 H new ATOM 0 HG21 ILE A 13 -15.081 -11.565 -1.222 1.00 53.52 H new ATOM 0 HG22 ILE A 13 -16.033 -12.135 -2.614 1.00 53.52 H new ATOM 0 HG23 ILE A 13 -14.669 -13.106 -2.012 1.00 53.52 H new ATOM 0 HD11 ILE A 13 -11.045 -12.395 -1.814 1.00 32.12 H new ATOM 0 HD12 ILE A 13 -12.636 -13.154 -1.567 1.00 32.12 H new ATOM 0 HD13 ILE A 13 -11.920 -13.097 -3.195 1.00 32.12 H new ATOM 221 N ALA A 14 -15.637 -10.957 -5.880 1.00 52.22 N ATOM 222 CA ALA A 14 -16.905 -10.788 -6.578 1.00 55.53 C ATOM 223 C ALA A 14 -16.995 -11.716 -7.785 1.00 42.14 C ATOM 224 O ALA A 14 -18.088 -12.079 -8.220 1.00 70.44 O ATOM 225 CB ALA A 14 -17.081 -9.339 -7.008 1.00 43.50 C ATOM 0 H ALA A 14 -14.980 -10.187 -6.007 1.00 52.22 H new ATOM 0 HA ALA A 14 -17.709 -11.051 -5.890 1.00 55.53 H new ATOM 0 HB1 ALA A 14 -18.032 -9.227 -7.528 1.00 43.50 H new ATOM 0 HB2 ALA A 14 -17.070 -8.695 -6.129 1.00 43.50 H new ATOM 0 HB3 ALA A 14 -16.267 -9.056 -7.675 1.00 43.50 H new ATOM 231 N SER A 15 -15.840 -12.094 -8.322 1.00 12.33 N ATOM 232 CA SER A 15 -15.788 -12.976 -9.483 1.00 20.03 C ATOM 233 C SER A 15 -16.532 -14.279 -9.208 1.00 21.21 C ATOM 234 O SER A 15 -17.068 -14.907 -10.122 1.00 23.43 O ATOM 235 CB SER A 15 -14.336 -13.273 -9.860 1.00 21.01 C ATOM 236 OG SER A 15 -13.687 -12.111 -10.346 1.00 30.13 O ATOM 0 H SER A 15 -14.927 -11.804 -7.972 1.00 12.33 H new ATOM 0 HA SER A 15 -16.275 -12.469 -10.316 1.00 20.03 H new ATOM 0 HB2 SER A 15 -13.802 -13.654 -8.990 1.00 21.01 H new ATOM 0 HB3 SER A 15 -14.307 -14.054 -10.620 1.00 21.01 H new ATOM 0 HG SER A 15 -13.629 -11.445 -9.630 1.00 30.13 H new