USER MOD reduce.3.24.130724 H: found=0, std=0, add=123, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 124 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 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 CYS SG : rot 28:sc= -0.3 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 17 N ALA A 2 3.407 -2.304 0.052 1.00 40.33 N ATOM 18 CA ALA A 2 4.628 -3.099 0.086 1.00 42.23 C ATOM 19 C ALA A 2 4.462 -4.394 -0.702 1.00 41.10 C ATOM 20 O ALA A 2 4.600 -5.487 -0.153 1.00 73.32 O ATOM 21 CB ALA A 2 5.022 -3.400 1.524 1.00 33.52 C ATOM 0 HA ALA A 2 5.423 -2.519 -0.383 1.00 42.23 H new ATOM 0 HB1 ALA A 2 5.936 -3.994 1.534 1.00 33.52 H new ATOM 0 HB2 ALA A 2 5.191 -2.465 2.058 1.00 33.52 H new ATOM 0 HB3 ALA A 2 4.222 -3.957 2.012 1.00 33.52 H new ATOM 27 N ARG A 3 4.165 -4.263 -1.991 1.00 32.23 N ATOM 28 CA ARG A 3 3.978 -5.424 -2.853 1.00 50.32 C ATOM 29 C ARG A 3 5.287 -6.189 -3.026 1.00 52.11 C ATOM 30 O ARG A 3 5.299 -7.315 -3.522 1.00 13.20 O ATOM 31 CB ARG A 3 3.444 -4.990 -4.220 1.00 2.34 C ATOM 32 CG ARG A 3 3.258 -6.141 -5.194 1.00 42.15 C ATOM 33 CD ARG A 3 4.284 -6.092 -6.316 1.00 21.51 C ATOM 34 NE ARG A 3 3.742 -5.484 -7.528 1.00 10.12 N ATOM 35 CZ ARG A 3 2.830 -6.067 -8.298 1.00 44.33 C ATOM 36 NH1 ARG A 3 2.361 -7.266 -7.984 1.00 62.44 N ATOM 37 NH2 ARG A 3 2.386 -5.449 -9.385 1.00 71.24 N ATOM 0 H ARG A 3 4.049 -3.365 -2.461 1.00 32.23 H new ATOM 0 HA ARG A 3 3.251 -6.084 -2.379 1.00 50.32 H new ATOM 0 HB2 ARG A 3 2.489 -4.483 -4.083 1.00 2.34 H new ATOM 0 HB3 ARG A 3 4.131 -4.264 -4.655 1.00 2.34 H new ATOM 0 HG2 ARG A 3 3.345 -7.088 -4.661 1.00 42.15 H new ATOM 0 HG3 ARG A 3 2.254 -6.104 -5.616 1.00 42.15 H new ATOM 0 HD2 ARG A 3 5.155 -5.527 -5.986 1.00 21.51 H new ATOM 0 HD3 ARG A 3 4.625 -7.103 -6.539 1.00 21.51 H new ATOM 0 HE ARG A 3 4.082 -4.561 -7.798 1.00 10.12 H new ATOM 0 HH11 ARG A 3 2.700 -7.744 -7.149 1.00 62.44 H new ATOM 0 HH12 ARG A 3 1.661 -7.711 -8.577 1.00 62.44 H new ATOM 0 HH21 ARG A 3 2.745 -4.526 -9.629 1.00 71.24 H new ATOM 0 HH22 ARG A 3 1.686 -5.897 -9.976 1.00 71.24 H new ATOM 51 N GLY A 4 6.388 -5.569 -2.614 1.00 2.43 N ATOM 52 CA GLY A 4 7.687 -6.205 -2.732 1.00 72.51 C ATOM 53 C GLY A 4 7.757 -7.522 -1.984 1.00 61.14 C ATOM 54 O GLY A 4 8.693 -8.300 -2.170 1.00 41.24 O ATOM 0 H GLY A 4 6.404 -4.637 -2.200 1.00 2.43 H new ATOM 0 HA2 GLY A 4 7.910 -6.376 -3.785 1.00 72.51 H new ATOM 0 HA3 GLY A 4 8.454 -5.532 -2.349 1.00 72.51 H new ATOM 58 N TRP A 5 6.767 -7.772 -1.136 1.00 34.12 N ATOM 59 CA TRP A 5 6.721 -9.004 -0.356 1.00 2.43 C ATOM 60 C TRP A 5 6.426 -10.203 -1.249 1.00 71.31 C ATOM 61 O TRP A 5 6.968 -11.290 -1.047 1.00 5.25 O ATOM 62 CB TRP A 5 5.662 -8.897 0.743 1.00 62.03 C ATOM 63 CG TRP A 5 4.259 -9.016 0.229 1.00 43.12 C ATOM 64 CD1 TRP A 5 3.649 -8.203 -0.683 1.00 70.13 C ATOM 65 CD2 TRP A 5 3.292 -10.004 0.599 1.00 71.40 C ATOM 66 NE1 TRP A 5 2.360 -8.627 -0.902 1.00 43.24 N ATOM 67 CE2 TRP A 5 2.117 -9.730 -0.128 1.00 61.55 C ATOM 68 CE3 TRP A 5 3.304 -11.095 1.472 1.00 23.23 C ATOM 69 CZ2 TRP A 5 0.968 -10.508 -0.007 1.00 3.54 C ATOM 70 CZ3 TRP A 5 2.163 -11.865 1.592 1.00 22.24 C ATOM 71 CH2 TRP A 5 1.008 -11.569 0.856 1.00 65.21 C ATOM 0 H TRP A 5 5.985 -7.139 -0.970 1.00 34.12 H new ATOM 0 HA TRP A 5 7.698 -9.150 0.104 1.00 2.43 H new ATOM 0 HB2 TRP A 5 5.837 -9.677 1.484 1.00 62.03 H new ATOM 0 HB3 TRP A 5 5.774 -7.941 1.254 1.00 62.03 H new ATOM 0 HD1 TRP A 5 4.111 -7.352 -1.162 1.00 70.13 H new ATOM 0 HE1 TRP A 5 1.693 -8.191 -1.538 1.00 43.24 H new ATOM 0 HE3 TRP A 5 4.190 -11.332 2.043 1.00 23.23 H new ATOM 0 HZ2 TRP A 5 0.077 -10.282 -0.574 1.00 3.54 H new ATOM 0 HZ3 TRP A 5 2.161 -12.710 2.265 1.00 22.24 H new ATOM 0 HH2 TRP A 5 0.132 -12.190 0.972 1.00 65.21 H new ATOM 82 N LYS A 6 5.563 -10.000 -2.239 1.00 33.43 N ATOM 83 CA LYS A 6 5.196 -11.065 -3.165 1.00 11.00 C ATOM 84 C LYS A 6 6.335 -11.357 -4.137 1.00 14.11 C ATOM 85 O LYS A 6 6.370 -12.414 -4.767 1.00 30.24 O ATOM 86 CB LYS A 6 3.934 -10.681 -3.941 1.00 62.24 C ATOM 87 CG LYS A 6 3.669 -11.567 -5.146 1.00 54.25 C ATOM 88 CD LYS A 6 4.276 -10.984 -6.411 1.00 64.34 C ATOM 89 CE LYS A 6 3.212 -10.693 -7.458 1.00 41.11 C ATOM 90 NZ LYS A 6 3.758 -10.771 -8.841 1.00 43.03 N ATOM 0 H LYS A 6 5.105 -9.107 -2.421 1.00 33.43 H new ATOM 0 HA LYS A 6 4.998 -11.966 -2.584 1.00 11.00 H new ATOM 0 HB2 LYS A 6 3.076 -10.728 -3.270 1.00 62.24 H new ATOM 0 HB3 LYS A 6 4.022 -9.647 -4.273 1.00 62.24 H new ATOM 0 HG2 LYS A 6 4.082 -12.560 -4.967 1.00 54.25 H new ATOM 0 HG3 LYS A 6 2.594 -11.689 -5.280 1.00 54.25 H new ATOM 0 HD2 LYS A 6 4.811 -10.065 -6.169 1.00 64.34 H new ATOM 0 HD3 LYS A 6 5.008 -11.681 -6.819 1.00 64.34 H new ATOM 0 HE2 LYS A 6 2.393 -11.404 -7.350 1.00 41.11 H new ATOM 0 HE3 LYS A 6 2.797 -9.700 -7.287 1.00 41.11 H new ATOM 0 HZ1 LYS A 6 3.002 -10.566 -9.525 1.00 43.03 H new ATOM 0 HZ2 LYS A 6 4.523 -10.075 -8.952 1.00 43.03 H new ATOM 0 HZ3 LYS A 6 4.131 -11.726 -9.013 1.00 43.03 H new ATOM 104 N ARG A 7 7.264 -10.414 -4.253 1.00 10.02 N ATOM 105 CA ARG A 7 8.404 -10.571 -5.148 1.00 1.21 C ATOM 106 C ARG A 7 9.303 -11.714 -4.688 1.00 23.54 C ATOM 107 O ARG A 7 9.205 -12.836 -5.186 1.00 53.23 O ATOM 108 CB ARG A 7 9.208 -9.271 -5.216 1.00 64.44 C ATOM 109 CG ARG A 7 8.770 -8.342 -6.337 1.00 22.33 C ATOM 110 CD ARG A 7 8.832 -9.034 -7.690 1.00 15.42 C ATOM 111 NE ARG A 7 9.306 -8.138 -8.741 1.00 55.32 N ATOM 112 CZ ARG A 7 9.325 -8.462 -10.029 1.00 41.33 C ATOM 113 NH1 ARG A 7 8.899 -9.654 -10.423 1.00 0.01 N ATOM 114 NH2 ARG A 7 9.771 -7.592 -10.927 1.00 20.02 N ATOM 0 H ARG A 7 7.250 -9.533 -3.739 1.00 10.02 H new ATOM 0 HA ARG A 7 8.024 -10.808 -6.142 1.00 1.21 H new ATOM 0 HB2 ARG A 7 9.117 -8.747 -4.265 1.00 64.44 H new ATOM 0 HB3 ARG A 7 10.263 -9.512 -5.347 1.00 64.44 H new ATOM 0 HG2 ARG A 7 7.753 -7.998 -6.149 1.00 22.33 H new ATOM 0 HG3 ARG A 7 9.408 -7.459 -6.349 1.00 22.33 H new ATOM 0 HD2 ARG A 7 9.493 -9.898 -7.625 1.00 15.42 H new ATOM 0 HD3 ARG A 7 7.842 -9.408 -7.952 1.00 15.42 H new ATOM 0 HE ARG A 7 9.641 -7.213 -8.471 1.00 55.32 H new ATOM 0 HH11 ARG A 7 8.555 -10.325 -9.736 1.00 0.01 H new ATOM 0 HH12 ARG A 7 8.915 -9.900 -11.413 1.00 0.01 H new ATOM 0 HH21 ARG A 7 10.100 -6.674 -10.628 1.00 20.02 H new ATOM 0 HH22 ARG A 7 9.785 -7.842 -11.916 1.00 20.02 H new ATOM 128 N LYS A 8 10.181 -11.423 -3.733 1.00 53.03 N ATOM 129 CA LYS A 8 11.098 -12.426 -3.204 1.00 53.52 C ATOM 130 C LYS A 8 10.570 -13.010 -1.897 1.00 43.55 C ATOM 131 O LYS A 8 10.035 -14.119 -1.874 1.00 4.33 O ATOM 132 CB LYS A 8 12.482 -11.812 -2.979 1.00 73.52 C ATOM 133 CG LYS A 8 12.450 -10.315 -2.726 1.00 71.13 C ATOM 134 CD LYS A 8 12.482 -9.529 -4.026 1.00 75.23 C ATOM 135 CE LYS A 8 13.849 -8.909 -4.270 1.00 20.42 C ATOM 136 NZ LYS A 8 13.933 -8.258 -5.606 1.00 55.51 N ATOM 0 H LYS A 8 10.277 -10.500 -3.310 1.00 53.03 H new ATOM 0 HA LYS A 8 11.179 -13.231 -3.935 1.00 53.52 H new ATOM 0 HB2 LYS A 8 12.955 -12.305 -2.130 1.00 73.52 H new ATOM 0 HB3 LYS A 8 13.105 -12.011 -3.851 1.00 73.52 H new ATOM 0 HG2 LYS A 8 11.550 -10.059 -2.167 1.00 71.13 H new ATOM 0 HG3 LYS A 8 13.301 -10.031 -2.107 1.00 71.13 H new ATOM 0 HD2 LYS A 8 12.227 -10.187 -4.856 1.00 75.23 H new ATOM 0 HD3 LYS A 8 11.726 -8.745 -3.997 1.00 75.23 H new ATOM 0 HE2 LYS A 8 14.057 -8.173 -3.494 1.00 20.42 H new ATOM 0 HE3 LYS A 8 14.616 -9.680 -4.193 1.00 20.42 H new ATOM 0 HZ1 LYS A 8 14.880 -7.848 -5.733 1.00 55.51 H new ATOM 0 HZ2 LYS A 8 13.759 -8.965 -6.348 1.00 55.51 H new ATOM 0 HZ3 LYS A 8 13.218 -7.505 -5.671 1.00 55.51 H new ATOM 150 N CYS A 9 10.723 -12.256 -0.814 1.00 61.41 N ATOM 151 CA CYS A 9 10.261 -12.700 0.497 1.00 42.44 C ATOM 152 C CYS A 9 8.979 -11.976 0.894 1.00 34.42 C ATOM 153 O CYS A 9 8.878 -10.752 0.817 1.00 54.14 O ATOM 154 CB CYS A 9 11.344 -12.460 1.550 1.00 52.32 C ATOM 155 SG CYS A 9 11.941 -10.754 1.620 1.00 71.45 S ATOM 0 H CYS A 9 11.163 -11.336 -0.817 1.00 61.41 H new ATOM 0 HA CYS A 9 10.051 -13.768 0.440 1.00 42.44 H new ATOM 0 HB2 CYS A 9 10.952 -12.737 2.529 1.00 52.32 H new ATOM 0 HB3 CYS A 9 12.187 -13.120 1.346 1.00 52.32 H new ATOM 0 HG CYS A 9 11.002 -9.949 1.220 1.00 71.45 H new ATOM 161 N PRO A 10 7.973 -12.750 1.329 1.00 22.42 N ATOM 162 CA PRO A 10 6.678 -12.205 1.746 1.00 30.35 C ATOM 163 C PRO A 10 6.772 -11.424 3.052 1.00 14.35 C ATOM 164 O PRO A 10 5.823 -10.748 3.453 1.00 33.21 O ATOM 165 CB PRO A 10 5.811 -13.453 1.931 1.00 72.00 C ATOM 166 CG PRO A 10 6.779 -14.547 2.224 1.00 74.12 C ATOM 167 CD PRO A 10 8.024 -14.217 1.448 1.00 74.33 C ATOM 0 HA PRO A 10 6.280 -11.497 1.019 1.00 30.35 H new ATOM 0 HB2 PRO A 10 5.101 -13.324 2.747 1.00 72.00 H new ATOM 0 HB3 PRO A 10 5.230 -13.668 1.034 1.00 72.00 H new ATOM 0 HG2 PRO A 10 6.989 -14.607 3.292 1.00 74.12 H new ATOM 0 HG3 PRO A 10 6.377 -15.515 1.924 1.00 74.12 H new ATOM 0 HD2 PRO A 10 8.922 -14.547 1.970 1.00 74.33 H new ATOM 0 HD3 PRO A 10 8.028 -14.700 0.471 1.00 74.33 H new ATOM 175 N LEU A 11 7.920 -11.519 3.713 1.00 65.25 N ATOM 176 CA LEU A 11 8.138 -10.820 4.974 1.00 24.23 C ATOM 177 C LEU A 11 8.368 -9.331 4.739 1.00 51.30 C ATOM 178 O LEU A 11 8.496 -8.554 5.686 1.00 71.41 O ATOM 179 CB LEU A 11 9.335 -11.422 5.713 1.00 0.32 C ATOM 180 CG LEU A 11 10.661 -11.426 4.952 1.00 1.40 C ATOM 181 CD1 LEU A 11 11.515 -10.236 5.361 1.00 10.52 C ATOM 182 CD2 LEU A 11 11.410 -12.729 5.191 1.00 14.23 C ATOM 0 H LEU A 11 8.715 -12.074 3.396 1.00 65.25 H new ATOM 0 HA LEU A 11 7.244 -10.938 5.586 1.00 24.23 H new ATOM 0 HB2 LEU A 11 9.475 -10.873 6.644 1.00 0.32 H new ATOM 0 HB3 LEU A 11 9.091 -12.450 5.983 1.00 0.32 H new ATOM 0 HG LEU A 11 10.446 -11.344 3.887 1.00 1.40 H new ATOM 0 HD11 LEU A 11 12.455 -10.256 4.809 1.00 10.52 H new ATOM 0 HD12 LEU A 11 10.982 -9.312 5.137 1.00 10.52 H new ATOM 0 HD13 LEU A 11 11.721 -10.286 6.430 1.00 10.52 H new ATOM 0 HD21 LEU A 11 12.351 -12.714 4.641 1.00 14.23 H new ATOM 0 HD22 LEU A 11 11.613 -12.842 6.256 1.00 14.23 H new ATOM 0 HD23 LEU A 11 10.803 -13.566 4.847 1.00 14.23 H new ATOM 194 N PHE A 12 8.417 -8.938 3.470 1.00 12.04 N ATOM 195 CA PHE A 12 8.629 -7.541 3.110 1.00 5.02 C ATOM 196 C PHE A 12 7.342 -6.737 3.267 1.00 42.10 C ATOM 197 O PHE A 12 6.874 -6.104 2.322 1.00 75.02 O ATOM 198 CB PHE A 12 9.138 -7.435 1.671 1.00 22.10 C ATOM 199 CG PHE A 12 10.260 -6.450 1.503 1.00 75.15 C ATOM 200 CD1 PHE A 12 10.029 -5.090 1.630 1.00 3.32 C ATOM 201 CD2 PHE A 12 11.544 -6.884 1.217 1.00 32.51 C ATOM 202 CE1 PHE A 12 11.059 -4.181 1.475 1.00 63.41 C ATOM 203 CE2 PHE A 12 12.578 -5.981 1.061 1.00 10.31 C ATOM 204 CZ PHE A 12 12.335 -4.627 1.191 1.00 24.42 C ATOM 0 H PHE A 12 8.313 -9.567 2.674 1.00 12.04 H new ATOM 0 HA PHE A 12 9.379 -7.128 3.785 1.00 5.02 H new ATOM 0 HB2 PHE A 12 9.475 -8.417 1.340 1.00 22.10 H new ATOM 0 HB3 PHE A 12 8.311 -7.146 1.022 1.00 22.10 H new ATOM 0 HD1 PHE A 12 9.033 -4.736 1.853 1.00 3.32 H new ATOM 0 HD2 PHE A 12 11.739 -7.941 1.115 1.00 32.51 H new ATOM 0 HE1 PHE A 12 10.866 -3.123 1.576 1.00 63.41 H new ATOM 0 HE2 PHE A 12 13.574 -6.333 0.838 1.00 10.31 H new ATOM 0 HZ PHE A 12 13.141 -3.919 1.071 1.00 24.42 H new ATOM 214 N GLY A 13 6.775 -6.768 4.469 1.00 13.31 N ATOM 215 CA GLY A 13 5.547 -6.039 4.729 1.00 72.13 C ATOM 216 C GLY A 13 5.802 -4.644 5.264 1.00 65.03 C ATOM 217 O GLY A 13 4.973 -4.084 5.981 1.00 22.00 O ATOM 0 H GLY A 13 7.144 -7.285 5.267 1.00 13.31 H new ATOM 0 HA2 GLY A 13 4.967 -5.971 3.809 1.00 72.13 H new ATOM 0 HA3 GLY A 13 4.943 -6.595 5.446 1.00 72.13 H new ATOM 221 N LYS A 14 6.955 -4.081 4.916 1.00 54.20 N ATOM 222 CA LYS A 14 7.319 -2.742 5.366 1.00 71.53 C ATOM 223 C LYS A 14 7.536 -1.810 4.178 1.00 4.14 C ATOM 224 O LYS A 14 6.758 -0.885 3.953 1.00 53.35 O ATOM 225 CB LYS A 14 8.585 -2.797 6.223 1.00 22.43 C ATOM 226 CG LYS A 14 8.661 -4.023 7.118 1.00 43.33 C ATOM 227 CD LYS A 14 9.613 -5.065 6.555 1.00 33.42 C ATOM 228 CE LYS A 14 9.971 -6.113 7.598 1.00 70.21 C ATOM 229 NZ LYS A 14 11.444 -6.246 7.767 1.00 25.02 N ATOM 0 H LYS A 14 7.653 -4.531 4.324 1.00 54.20 H new ATOM 0 HA LYS A 14 6.498 -2.351 5.967 1.00 71.53 H new ATOM 0 HB2 LYS A 14 9.457 -2.780 5.569 1.00 22.43 H new ATOM 0 HB3 LYS A 14 8.633 -1.902 6.843 1.00 22.43 H new ATOM 0 HG2 LYS A 14 8.991 -3.728 8.114 1.00 43.33 H new ATOM 0 HG3 LYS A 14 7.667 -4.458 7.227 1.00 43.33 H new ATOM 0 HD2 LYS A 14 9.155 -5.550 5.693 1.00 33.42 H new ATOM 0 HD3 LYS A 14 10.521 -4.577 6.201 1.00 33.42 H new ATOM 0 HE2 LYS A 14 9.519 -5.845 8.553 1.00 70.21 H new ATOM 0 HE3 LYS A 14 9.551 -7.075 7.305 1.00 70.21 H new ATOM 0 HZ1 LYS A 14 11.647 -6.970 8.486 1.00 25.02 H new ATOM 0 HZ2 LYS A 14 11.873 -6.527 6.862 1.00 25.02 H new ATOM 0 HZ3 LYS A 14 11.842 -5.335 8.071 1.00 25.02 H new ATOM 243 N GLY A 15 8.600 -2.061 3.421 1.00 22.12 N ATOM 244 CA GLY A 15 8.900 -1.236 2.266 1.00 73.04 C ATOM 245 C GLY A 15 8.044 -1.587 1.065 1.00 70.42 C ATOM 246 O GLY A 15 6.869 -1.229 1.005 1.00 52.42 O ATOM 0 H GLY A 15 9.259 -2.821 3.587 1.00 22.12 H new ATOM 0 HA2 GLY A 15 8.748 -0.188 2.523 1.00 73.04 H new ATOM 0 HA3 GLY A 15 9.952 -1.351 2.005 1.00 73.04 H new ATOM 250 N GLY A 16 8.635 -2.291 0.104 1.00 43.02 N ATOM 251 CA GLY A 16 7.905 -2.678 -1.089 1.00 51.51 C ATOM 252 C GLY A 16 7.226 -1.500 -1.760 1.00 62.13 C ATOM 253 O GLY A 16 7.842 -0.791 -2.556 1.00 70.45 O ATOM 0 H GLY A 16 9.607 -2.600 0.131 1.00 43.02 H new ATOM 0 HA2 GLY A 16 8.590 -3.149 -1.794 1.00 51.51 H new ATOM 0 HA3 GLY A 16 7.155 -3.425 -0.827 1.00 51.51 H new