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= 0.0849 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 18 N LYS A 2 -0.082 0.300 -2.301 1.00 43.02 N ATOM 19 CA LYS A 2 -0.974 0.729 -3.370 1.00 24.01 C ATOM 20 C LYS A 2 -2.432 0.632 -2.934 1.00 21.24 C ATOM 21 O LYS A 2 -3.002 -0.459 -2.875 1.00 41.40 O ATOM 22 CB LYS A 2 -0.748 -0.120 -4.623 1.00 42.41 C ATOM 23 CG LYS A 2 0.477 0.290 -5.423 1.00 13.34 C ATOM 24 CD LYS A 2 0.871 -0.778 -6.429 1.00 42.34 C ATOM 25 CE LYS A 2 2.314 -0.616 -6.879 1.00 74.33 C ATOM 26 NZ LYS A 2 3.158 -1.770 -6.463 1.00 51.53 N1+ ATOM 0 HA LYS A 2 -0.750 1.771 -3.599 1.00 24.01 H new ATOM 0 HB2 LYS A 2 -0.647 -1.165 -4.330 1.00 42.41 H new ATOM 0 HB3 LYS A 2 -1.628 -0.051 -5.262 1.00 42.41 H new ATOM 0 HG2 LYS A 2 0.275 1.225 -5.945 1.00 13.34 H new ATOM 0 HG3 LYS A 2 1.310 0.477 -4.745 1.00 13.34 H new ATOM 0 HD2 LYS A 2 0.736 -1.764 -5.985 1.00 42.34 H new ATOM 0 HD3 LYS A 2 0.211 -0.725 -7.295 1.00 42.34 H new ATOM 0 HE2 LYS A 2 2.347 -0.515 -7.964 1.00 74.33 H new ATOM 0 HE3 LYS A 2 2.724 0.303 -6.460 1.00 74.33 H new ATOM 0 HZ1 LYS A 2 4.134 -1.621 -6.789 1.00 51.53 H new ATOM 0 HZ2 LYS A 2 3.148 -1.852 -5.426 1.00 51.53 H new ATOM 0 HZ3 LYS A 2 2.782 -2.644 -6.883 1.00 51.53 H new ATOM 40 N THR A 3 -3.032 1.777 -2.629 1.00 15.52 N ATOM 41 CA THR A 3 -4.424 1.821 -2.199 1.00 53.32 C ATOM 42 C THR A 3 -5.330 1.103 -3.193 1.00 71.41 C ATOM 43 O THR A 3 -6.380 0.577 -2.823 1.00 32.43 O ATOM 44 CB THR A 3 -4.915 3.271 -2.029 1.00 3.35 C ATOM 45 OG1 THR A 3 -3.922 4.183 -2.509 1.00 34.20 O ATOM 46 CG2 THR A 3 -5.223 3.571 -0.570 1.00 15.42 C ATOM 0 H THR A 3 -2.575 2.688 -2.672 1.00 15.52 H new ATOM 0 HA THR A 3 -4.472 1.314 -1.235 1.00 53.32 H new ATOM 0 HB THR A 3 -5.830 3.392 -2.609 1.00 3.35 H new ATOM 0 HG1 THR A 3 -4.242 5.103 -2.399 1.00 34.20 H new ATOM 0 HG21 THR A 3 -5.568 4.601 -0.475 1.00 15.42 H new ATOM 0 HG22 THR A 3 -6.000 2.894 -0.216 1.00 15.42 H new ATOM 0 HG23 THR A 3 -4.322 3.434 0.028 1.00 15.42 H new ATOM 54 N ILE A 4 -4.917 1.085 -4.456 1.00 72.43 N ATOM 55 CA ILE A 4 -5.691 0.430 -5.503 1.00 30.21 C ATOM 56 C ILE A 4 -5.855 -1.059 -5.215 1.00 53.51 C ATOM 57 O ILE A 4 -6.822 -1.685 -5.654 1.00 24.42 O ATOM 58 CB ILE A 4 -5.032 0.604 -6.884 1.00 52.35 C ATOM 59 CG1 ILE A 4 -3.645 -0.044 -6.896 1.00 64.31 C ATOM 60 CG2 ILE A 4 -4.936 2.079 -7.243 1.00 74.44 C ATOM 61 CD1 ILE A 4 -3.561 -1.274 -7.770 1.00 71.24 C ATOM 0 H ILE A 4 -4.051 1.516 -4.779 1.00 72.43 H new ATOM 0 HA ILE A 4 -6.671 0.906 -5.515 1.00 30.21 H new ATOM 0 HB ILE A 4 -5.651 0.108 -7.631 1.00 52.35 H new ATOM 0 HG12 ILE A 4 -2.914 0.687 -7.241 1.00 64.31 H new ATOM 0 HG13 ILE A 4 -3.370 -0.313 -5.876 1.00 64.31 H new ATOM 0 HG21 ILE A 4 -4.468 2.186 -8.222 1.00 74.44 H new ATOM 0 HG22 ILE A 4 -5.936 2.513 -7.270 1.00 74.44 H new ATOM 0 HG23 ILE A 4 -4.335 2.597 -6.495 1.00 74.44 H new ATOM 0 HD11 ILE A 4 -2.550 -1.680 -7.730 1.00 71.24 H new ATOM 0 HD12 ILE A 4 -4.267 -2.023 -7.413 1.00 71.24 H new ATOM 0 HD13 ILE A 4 -3.805 -1.007 -8.798 1.00 71.24 H new ATOM 73 N LEU A 5 -4.908 -1.620 -4.473 1.00 20.13 N ATOM 74 CA LEU A 5 -4.949 -3.036 -4.123 1.00 54.31 C ATOM 75 C LEU A 5 -6.250 -3.384 -3.407 1.00 41.10 C ATOM 76 O LEU A 5 -6.887 -4.392 -3.711 1.00 54.45 O ATOM 77 CB LEU A 5 -3.754 -3.398 -3.239 1.00 10.23 C ATOM 78 CG LEU A 5 -2.372 -3.149 -3.843 1.00 63.13 C ATOM 79 CD1 LEU A 5 -1.299 -3.214 -2.767 1.00 21.10 C ATOM 80 CD2 LEU A 5 -2.083 -4.156 -4.947 1.00 23.34 C ATOM 0 H LEU A 5 -4.102 -1.117 -4.102 1.00 20.13 H new ATOM 0 HA LEU A 5 -4.899 -3.614 -5.046 1.00 54.31 H new ATOM 0 HB2 LEU A 5 -3.830 -2.832 -2.311 1.00 10.23 H new ATOM 0 HB3 LEU A 5 -3.829 -4.453 -2.976 1.00 10.23 H new ATOM 0 HG LEU A 5 -2.362 -2.149 -4.278 1.00 63.13 H new ATOM 0 HD11 LEU A 5 -0.322 -3.034 -3.216 1.00 21.10 H new ATOM 0 HD12 LEU A 5 -1.496 -2.454 -2.010 1.00 21.10 H new ATOM 0 HD13 LEU A 5 -1.309 -4.200 -2.302 1.00 21.10 H new ATOM 0 HD21 LEU A 5 -1.095 -3.964 -5.365 1.00 23.34 H new ATOM 0 HD22 LEU A 5 -2.113 -5.165 -4.536 1.00 23.34 H new ATOM 0 HD23 LEU A 5 -2.834 -4.062 -5.731 1.00 23.34 H new ATOM 92 N ARG A 6 -6.639 -2.541 -2.457 1.00 71.11 N ATOM 93 CA ARG A 6 -7.865 -2.758 -1.699 1.00 53.00 C ATOM 94 C ARG A 6 -9.065 -2.895 -2.632 1.00 15.40 C ATOM 95 O ARG A 6 -10.023 -3.604 -2.327 1.00 4.20 O ATOM 96 CB ARG A 6 -8.096 -1.605 -0.720 1.00 71.24 C ATOM 97 CG ARG A 6 -6.934 -1.373 0.232 1.00 71.42 C ATOM 98 CD ARG A 6 -6.943 -2.371 1.379 1.00 1.32 C ATOM 99 NE ARG A 6 -8.076 -2.160 2.277 1.00 13.11 N ATOM 100 CZ ARG A 6 -8.231 -2.806 3.427 1.00 74.41 C ATOM 101 NH1 ARG A 6 -7.331 -3.699 3.817 1.00 32.20 N1+ ATOM 102 NH2 ARG A 6 -9.287 -2.559 4.191 1.00 75.54 N ATOM 0 H ARG A 6 -6.123 -1.701 -2.194 1.00 71.11 H new ATOM 0 HA ARG A 6 -7.755 -3.686 -1.138 1.00 53.00 H new ATOM 0 HB2 ARG A 6 -8.280 -0.691 -1.285 1.00 71.24 H new ATOM 0 HB3 ARG A 6 -8.996 -1.807 -0.139 1.00 71.24 H new ATOM 0 HG2 ARG A 6 -5.994 -1.453 -0.314 1.00 71.42 H new ATOM 0 HG3 ARG A 6 -6.986 -0.360 0.630 1.00 71.42 H new ATOM 0 HD2 ARG A 6 -6.981 -3.384 0.978 1.00 1.32 H new ATOM 0 HD3 ARG A 6 -6.013 -2.286 1.942 1.00 1.32 H new ATOM 0 HE ARG A 6 -8.786 -1.480 2.006 1.00 13.11 H new ATOM 0 HH11 ARG A 6 -6.517 -3.891 3.233 1.00 32.20 H new ATOM 0 HH12 ARG A 6 -7.453 -4.193 4.701 1.00 32.20 H new ATOM 0 HH21 ARG A 6 -9.981 -1.872 3.895 1.00 75.54 H new ATOM 0 HH22 ARG A 6 -9.405 -3.056 5.074 1.00 75.54 H new ATOM 116 N PHE A 7 -9.004 -2.209 -3.769 1.00 62.32 N ATOM 117 CA PHE A 7 -10.086 -2.253 -4.746 1.00 71.51 C ATOM 118 C PHE A 7 -10.092 -3.584 -5.492 1.00 5.41 C ATOM 119 O PHE A 7 -11.068 -4.332 -5.441 1.00 43.40 O ATOM 120 CB PHE A 7 -9.950 -1.098 -5.741 1.00 55.54 C ATOM 121 CG PHE A 7 -10.079 0.258 -5.107 1.00 32.55 C ATOM 122 CD1 PHE A 7 -9.024 0.810 -4.399 1.00 44.34 C ATOM 123 CD2 PHE A 7 -11.256 0.981 -5.220 1.00 73.45 C ATOM 124 CE1 PHE A 7 -9.140 2.057 -3.814 1.00 73.13 C ATOM 125 CE2 PHE A 7 -11.378 2.228 -4.638 1.00 34.04 C ATOM 126 CZ PHE A 7 -10.319 2.767 -3.935 1.00 22.42 C ATOM 0 H PHE A 7 -8.218 -1.617 -4.036 1.00 62.32 H new ATOM 0 HA PHE A 7 -11.030 -2.153 -4.210 1.00 71.51 H new ATOM 0 HB2 PHE A 7 -8.982 -1.168 -6.236 1.00 55.54 H new ATOM 0 HB3 PHE A 7 -10.712 -1.203 -6.514 1.00 55.54 H new ATOM 0 HD1 PHE A 7 -8.100 0.259 -4.303 1.00 44.34 H new ATOM 0 HD2 PHE A 7 -12.087 0.565 -5.769 1.00 73.45 H new ATOM 0 HE1 PHE A 7 -8.311 2.476 -3.263 1.00 73.13 H new ATOM 0 HE2 PHE A 7 -12.301 2.781 -4.733 1.00 34.04 H new ATOM 0 HZ PHE A 7 -10.412 3.742 -3.480 1.00 22.42 H new ATOM 136 N VAL A 8 -8.995 -3.871 -6.186 1.00 53.12 N ATOM 137 CA VAL A 8 -8.872 -5.111 -6.943 1.00 31.45 C ATOM 138 C VAL A 8 -9.057 -6.326 -6.040 1.00 55.51 C ATOM 139 O VAL A 8 -9.520 -7.376 -6.484 1.00 51.14 O ATOM 140 CB VAL A 8 -7.504 -5.209 -7.642 1.00 31.42 C ATOM 141 CG1 VAL A 8 -6.392 -5.388 -6.620 1.00 45.34 C ATOM 142 CG2 VAL A 8 -7.501 -6.348 -8.651 1.00 55.23 C ATOM 0 H VAL A 8 -8.179 -3.262 -6.240 1.00 53.12 H new ATOM 0 HA VAL A 8 -9.657 -5.100 -7.699 1.00 31.45 H new ATOM 0 HB VAL A 8 -7.324 -4.278 -8.179 1.00 31.42 H new ATOM 0 HG11 VAL A 8 -5.433 -5.455 -7.134 1.00 45.34 H new ATOM 0 HG12 VAL A 8 -6.381 -4.535 -5.941 1.00 45.34 H new ATOM 0 HG13 VAL A 8 -6.564 -6.302 -6.052 1.00 45.34 H new ATOM 0 HG21 VAL A 8 -6.526 -6.402 -9.135 1.00 55.23 H new ATOM 0 HG22 VAL A 8 -7.705 -7.288 -8.139 1.00 55.23 H new ATOM 0 HG23 VAL A 8 -8.270 -6.170 -9.403 1.00 55.23 H new ATOM 152 N ALA A 9 -8.691 -6.175 -4.772 1.00 65.43 N ATOM 153 CA ALA A 9 -8.819 -7.259 -3.805 1.00 41.13 C ATOM 154 C ALA A 9 -10.257 -7.758 -3.727 1.00 25.11 C ATOM 155 O ALA A 9 -10.509 -8.900 -3.342 1.00 71.55 O ATOM 156 CB ALA A 9 -8.341 -6.803 -2.434 1.00 42.33 C ATOM 0 H ALA A 9 -8.303 -5.312 -4.390 1.00 65.43 H new ATOM 0 HA ALA A 9 -8.193 -8.086 -4.139 1.00 41.13 H new ATOM 0 HB1 ALA A 9 -8.442 -7.622 -1.722 1.00 42.33 H new ATOM 0 HB2 ALA A 9 -7.295 -6.502 -2.495 1.00 42.33 H new ATOM 0 HB3 ALA A 9 -8.943 -5.957 -2.102 1.00 42.33 H new ATOM 162 N GLY A 10 -11.200 -6.895 -4.095 1.00 61.41 N ATOM 163 CA GLY A 10 -12.602 -7.266 -4.059 1.00 25.11 C ATOM 164 C GLY A 10 -13.058 -7.935 -5.340 1.00 3.31 C ATOM 165 O GLY A 10 -13.917 -8.818 -5.317 1.00 52.42 O ATOM 0 H GLY A 10 -11.017 -5.945 -4.418 1.00 61.41 H new ATOM 0 HA2 GLY A 10 -12.775 -7.940 -3.220 1.00 25.11 H new ATOM 0 HA3 GLY A 10 -13.206 -6.376 -3.883 1.00 25.11 H new ATOM 169 N TYR A 11 -12.485 -7.515 -6.462 1.00 42.22 N ATOM 170 CA TYR A 11 -12.841 -8.076 -7.759 1.00 72.35 C ATOM 171 C TYR A 11 -12.668 -9.592 -7.763 1.00 14.31 C ATOM 172 O TYR A 11 -13.572 -10.330 -8.156 1.00 43.11 O ATOM 173 CB TYR A 11 -11.982 -7.452 -8.861 1.00 61.03 C ATOM 174 CG TYR A 11 -12.256 -8.018 -10.236 1.00 21.33 C ATOM 175 CD1 TYR A 11 -13.558 -8.227 -10.676 1.00 43.03 C ATOM 176 CD2 TYR A 11 -11.214 -8.346 -11.095 1.00 33.13 C ATOM 177 CE1 TYR A 11 -13.813 -8.745 -11.931 1.00 4.31 C ATOM 178 CE2 TYR A 11 -11.461 -8.863 -12.351 1.00 14.35 C ATOM 179 CZ TYR A 11 -12.761 -9.060 -12.765 1.00 64.34 C ATOM 180 OH TYR A 11 -13.010 -9.577 -14.017 1.00 61.13 O ATOM 0 H TYR A 11 -11.771 -6.787 -6.499 1.00 42.22 H new ATOM 0 HA TYR A 11 -13.889 -7.847 -7.950 1.00 72.35 H new ATOM 0 HB2 TYR A 11 -12.155 -6.376 -8.879 1.00 61.03 H new ATOM 0 HB3 TYR A 11 -10.930 -7.602 -8.619 1.00 61.03 H new ATOM 0 HD1 TYR A 11 -14.384 -7.980 -10.026 1.00 43.03 H new ATOM 0 HD2 TYR A 11 -10.194 -8.194 -10.775 1.00 33.13 H new ATOM 0 HE1 TYR A 11 -14.830 -8.902 -12.257 1.00 4.31 H new ATOM 0 HE2 TYR A 11 -10.639 -9.112 -13.006 1.00 14.35 H new ATOM 0 HH TYR A 11 -12.161 -9.743 -14.477 1.00 61.13 H new ATOM 190 N ASP A 12 -11.502 -10.049 -7.322 1.00 65.02 N ATOM 191 CA ASP A 12 -11.210 -11.477 -7.272 1.00 75.54 C ATOM 192 C ASP A 12 -12.264 -12.219 -6.458 1.00 41.32 C ATOM 193 O ASP A 12 -12.535 -13.396 -6.700 1.00 63.40 O ATOM 194 CB ASP A 12 -9.824 -11.714 -6.671 1.00 50.20 C ATOM 195 CG ASP A 12 -9.232 -13.048 -7.088 1.00 64.33 C ATOM 196 OD1 ASP A 12 -10.009 -13.946 -7.473 1.00 71.04 O1- ATOM 197 OD2 ASP A 12 -7.993 -13.191 -7.028 1.00 0.04 O ATOM 0 H ASP A 12 -10.743 -9.452 -6.994 1.00 65.02 H new ATOM 0 HA ASP A 12 -11.227 -11.862 -8.291 1.00 75.54 H new ATOM 0 HB2 ASP A 12 -9.155 -10.911 -6.980 1.00 50.20 H new ATOM 0 HB3 ASP A 12 -9.891 -11.673 -5.584 1.00 50.20 H new ATOM 202 N ILE A 13 -12.856 -11.525 -5.491 1.00 22.04 N ATOM 203 CA ILE A 13 -13.880 -12.118 -4.642 1.00 12.43 C ATOM 204 C ILE A 13 -15.252 -12.048 -5.305 1.00 51.45 C ATOM 205 O ILE A 13 -16.073 -12.953 -5.155 1.00 22.14 O ATOM 206 CB ILE A 13 -13.950 -11.420 -3.271 1.00 42.50 C ATOM 207 CG1 ILE A 13 -12.557 -11.348 -2.640 1.00 34.34 C ATOM 208 CG2 ILE A 13 -14.916 -12.152 -2.352 1.00 53.52 C ATOM 209 CD1 ILE A 13 -11.948 -12.706 -2.364 1.00 32.12 C ATOM 0 H ILE A 13 -12.643 -10.551 -5.277 1.00 22.04 H new ATOM 0 HA ILE A 13 -13.602 -13.162 -4.495 1.00 12.43 H new ATOM 0 HB ILE A 13 -14.317 -10.404 -3.415 1.00 42.50 H new ATOM 0 HG12 ILE A 13 -11.895 -10.790 -3.302 1.00 34.34 H new ATOM 0 HG13 ILE A 13 -12.618 -10.790 -1.706 1.00 34.34 H new ATOM 0 HG21 ILE A 13 -14.954 -11.646 -1.387 1.00 53.52 H new ATOM 0 HG22 ILE A 13 -15.910 -12.157 -2.799 1.00 53.52 H new ATOM 0 HG23 ILE A 13 -14.577 -13.178 -2.211 1.00 53.52 H new ATOM 0 HD11 ILE A 13 -10.962 -12.579 -1.917 1.00 32.12 H new ATOM 0 HD12 ILE A 13 -12.589 -13.259 -1.677 1.00 32.12 H new ATOM 0 HD13 ILE A 13 -11.854 -13.259 -3.298 1.00 32.12 H new ATOM 221 N ALA A 14 -15.494 -10.967 -6.040 1.00 52.22 N ATOM 222 CA ALA A 14 -16.764 -10.781 -6.729 1.00 55.53 C ATOM 223 C ALA A 14 -16.930 -11.792 -7.858 1.00 42.14 C ATOM 224 O ALA A 14 -18.048 -12.085 -8.282 1.00 70.44 O ATOM 225 CB ALA A 14 -16.868 -9.362 -7.269 1.00 43.50 C ATOM 0 H ALA A 14 -14.827 -10.207 -6.173 1.00 52.22 H new ATOM 0 HA ALA A 14 -17.567 -10.945 -6.010 1.00 55.53 H new ATOM 0 HB1 ALA A 14 -17.822 -9.237 -7.782 1.00 43.50 H new ATOM 0 HB2 ALA A 14 -16.804 -8.653 -6.444 1.00 43.50 H new ATOM 0 HB3 ALA A 14 -16.053 -9.179 -7.969 1.00 43.50 H new ATOM 231 N SER A 15 -15.811 -12.320 -8.342 1.00 12.33 N ATOM 232 CA SER A 15 -15.832 -13.296 -9.426 1.00 20.03 C ATOM 233 C SER A 15 -16.785 -14.444 -9.105 1.00 21.21 C ATOM 234 O SER A 15 -17.522 -14.914 -9.971 1.00 23.43 O ATOM 235 CB SER A 15 -14.424 -13.840 -9.679 1.00 21.01 C ATOM 236 OG SER A 15 -14.385 -14.624 -10.858 1.00 30.13 O ATOM 0 H SER A 15 -14.878 -12.089 -8.001 1.00 12.33 H new ATOM 0 HA SER A 15 -16.186 -12.795 -10.327 1.00 20.03 H new ATOM 0 HB2 SER A 15 -13.721 -13.012 -9.766 1.00 21.01 H new ATOM 0 HB3 SER A 15 -14.105 -14.441 -8.828 1.00 21.01 H new ATOM 0 HG SER A 15 -13.475 -14.959 -10.998 1.00 30.13 H new