USER MOD reduce.3.24.130724 H: found=0, std=0, add=117, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 118 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 180:sc= -0.0709 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 17 N ALA A 2 0.534 -1.831 -2.337 1.00 40.40 N ATOM 18 CA ALA A 2 -0.247 -2.544 -3.340 1.00 31.35 C ATOM 19 C ALA A 2 -1.737 -2.488 -3.017 1.00 65.21 C ATOM 20 O ALA A 2 -2.167 -2.925 -1.950 1.00 20.33 O ATOM 21 CB ALA A 2 0.219 -3.989 -3.441 1.00 72.14 C ATOM 0 HA ALA A 2 -0.092 -2.055 -4.302 1.00 31.35 H new ATOM 0 HB1 ALA A 2 -0.373 -4.510 -4.194 1.00 72.14 H new ATOM 0 HB2 ALA A 2 1.271 -4.013 -3.726 1.00 72.14 H new ATOM 0 HB3 ALA A 2 0.093 -4.480 -2.476 1.00 72.14 H new ATOM 27 N ARG A 3 -2.518 -1.947 -3.946 1.00 33.23 N ATOM 28 CA ARG A 3 -3.960 -1.832 -3.759 1.00 24.52 C ATOM 29 C ARG A 3 -4.557 -3.162 -3.307 1.00 42.00 C ATOM 30 O ARG A 3 -5.557 -3.194 -2.592 1.00 13.32 O ATOM 31 CB ARG A 3 -4.629 -1.375 -5.056 1.00 62.22 C ATOM 32 CG ARG A 3 -4.763 -2.478 -6.094 1.00 10.13 C ATOM 33 CD ARG A 3 -3.420 -2.820 -6.720 1.00 32.01 C ATOM 34 NE ARG A 3 -2.749 -1.639 -7.255 1.00 2.40 N ATOM 35 CZ ARG A 3 -3.055 -1.086 -8.423 1.00 45.45 C ATOM 36 NH1 ARG A 3 -4.016 -1.604 -9.175 1.00 21.42 N ATOM 37 NH2 ARG A 3 -2.398 -0.011 -8.842 1.00 73.13 N ATOM 0 H ARG A 3 -2.177 -1.582 -4.835 1.00 33.23 H new ATOM 0 HA ARG A 3 -4.143 -1.089 -2.983 1.00 24.52 H new ATOM 0 HB2 ARG A 3 -5.619 -0.983 -4.825 1.00 62.22 H new ATOM 0 HB3 ARG A 3 -4.052 -0.554 -5.483 1.00 62.22 H new ATOM 0 HG2 ARG A 3 -5.186 -3.368 -5.628 1.00 10.13 H new ATOM 0 HG3 ARG A 3 -5.459 -2.164 -6.872 1.00 10.13 H new ATOM 0 HD2 ARG A 3 -2.782 -3.292 -5.973 1.00 32.01 H new ATOM 0 HD3 ARG A 3 -3.567 -3.547 -7.519 1.00 32.01 H new ATOM 0 HE ARG A 3 -2.004 -1.215 -6.701 1.00 2.40 H new ATOM 0 HH11 ARG A 3 -4.523 -2.430 -8.857 1.00 21.42 H new ATOM 0 HH12 ARG A 3 -4.248 -1.177 -10.072 1.00 21.42 H new ATOM 0 HH21 ARG A 3 -1.658 0.391 -8.267 1.00 73.13 H new ATOM 0 HH22 ARG A 3 -2.634 0.413 -9.739 1.00 73.13 H new ATOM 51 N GLY A 4 -3.936 -4.259 -3.731 1.00 4.43 N ATOM 52 CA GLY A 4 -4.420 -5.576 -3.361 1.00 10.43 C ATOM 53 C GLY A 4 -3.408 -6.359 -2.549 1.00 3.35 C ATOM 54 O GLY A 4 -2.427 -6.868 -3.091 1.00 51.13 O ATOM 0 H GLY A 4 -3.106 -4.259 -4.324 1.00 4.43 H new ATOM 0 HA2 GLY A 4 -5.341 -5.473 -2.787 1.00 10.43 H new ATOM 0 HA3 GLY A 4 -4.668 -6.135 -4.263 1.00 10.43 H new ATOM 58 N TRP A 5 -3.644 -6.454 -1.245 1.00 40.12 N ATOM 59 CA TRP A 5 -2.743 -7.179 -0.356 1.00 74.44 C ATOM 60 C TRP A 5 -3.480 -8.302 0.367 1.00 44.31 C ATOM 61 O TRP A 5 -3.390 -9.467 -0.020 1.00 72.01 O ATOM 62 CB TRP A 5 -2.119 -6.224 0.661 1.00 3.43 C ATOM 63 CG TRP A 5 -0.855 -5.581 0.175 1.00 21.31 C ATOM 64 CD1 TRP A 5 -0.504 -4.267 0.296 1.00 15.21 C ATOM 65 CD2 TRP A 5 0.225 -6.225 -0.511 1.00 15.21 C ATOM 66 NE1 TRP A 5 0.728 -4.054 -0.273 1.00 71.54 N ATOM 67 CE2 TRP A 5 1.197 -5.240 -0.775 1.00 14.03 C ATOM 68 CE3 TRP A 5 0.466 -7.537 -0.926 1.00 74.10 C ATOM 69 CZ2 TRP A 5 2.388 -5.528 -1.435 1.00 73.44 C ATOM 70 CZ3 TRP A 5 1.648 -7.822 -1.582 1.00 1.30 C ATOM 71 CH2 TRP A 5 2.597 -6.822 -1.831 1.00 5.52 C ATOM 0 H TRP A 5 -4.451 -6.038 -0.780 1.00 40.12 H new ATOM 0 HA TRP A 5 -1.951 -7.620 -0.962 1.00 74.44 H new ATOM 0 HB2 TRP A 5 -2.841 -5.446 0.909 1.00 3.43 H new ATOM 0 HB3 TRP A 5 -1.910 -6.770 1.581 1.00 3.43 H new ATOM 0 HD1 TRP A 5 -1.107 -3.506 0.770 1.00 15.21 H new ATOM 0 HE1 TRP A 5 1.215 -3.159 -0.315 1.00 71.54 H new ATOM 0 HE3 TRP A 5 -0.259 -8.315 -0.737 1.00 74.10 H new ATOM 0 HZ2 TRP A 5 3.121 -4.759 -1.628 1.00 73.44 H new ATOM 0 HZ3 TRP A 5 1.844 -8.833 -1.908 1.00 1.30 H new ATOM 0 HH2 TRP A 5 3.512 -7.077 -2.346 1.00 5.52 H new ATOM 82 N LYS A 6 -4.208 -7.944 1.419 1.00 3.22 N ATOM 83 CA LYS A 6 -4.961 -8.920 2.196 1.00 34.45 C ATOM 84 C LYS A 6 -5.408 -10.086 1.320 1.00 51.13 C ATOM 85 O LYS A 6 -5.175 -11.249 1.651 1.00 52.44 O ATOM 86 CB LYS A 6 -6.180 -8.258 2.842 1.00 14.32 C ATOM 87 CG LYS A 6 -6.959 -7.362 1.894 1.00 34.43 C ATOM 88 CD LYS A 6 -7.980 -6.517 2.638 1.00 60.12 C ATOM 89 CE LYS A 6 -9.399 -7.001 2.380 1.00 43.14 C ATOM 90 NZ LYS A 6 -10.146 -7.231 3.647 1.00 3.42 N ATOM 0 H LYS A 6 -4.292 -6.984 1.753 1.00 3.22 H new ATOM 0 HA LYS A 6 -4.307 -9.306 2.978 1.00 34.45 H new ATOM 0 HB2 LYS A 6 -6.844 -9.033 3.224 1.00 14.32 H new ATOM 0 HB3 LYS A 6 -5.852 -7.669 3.698 1.00 14.32 H new ATOM 0 HG2 LYS A 6 -6.269 -6.711 1.357 1.00 34.43 H new ATOM 0 HG3 LYS A 6 -7.466 -7.974 1.148 1.00 34.43 H new ATOM 0 HD2 LYS A 6 -7.772 -6.551 3.707 1.00 60.12 H new ATOM 0 HD3 LYS A 6 -7.888 -5.476 2.328 1.00 60.12 H new ATOM 0 HE2 LYS A 6 -9.929 -6.266 1.774 1.00 43.14 H new ATOM 0 HE3 LYS A 6 -9.368 -7.926 1.804 1.00 43.14 H new ATOM 0 HZ1 LYS A 6 -11.108 -7.560 3.428 1.00 3.42 H new ATOM 0 HZ2 LYS A 6 -9.655 -7.951 4.214 1.00 3.42 H new ATOM 0 HZ3 LYS A 6 -10.198 -6.343 4.185 1.00 3.42 H new ATOM 104 N ARG A 7 -6.049 -9.767 0.200 1.00 13.53 N ATOM 105 CA ARG A 7 -6.528 -10.787 -0.724 1.00 20.52 C ATOM 106 C ARG A 7 -5.413 -11.234 -1.665 1.00 73.23 C ATOM 107 O ARG A 7 -4.846 -12.315 -1.505 1.00 73.31 O ATOM 108 CB ARG A 7 -7.712 -10.258 -1.534 1.00 15.51 C ATOM 109 CG ARG A 7 -9.033 -10.304 -0.783 1.00 74.54 C ATOM 110 CD ARG A 7 -10.112 -9.511 -1.504 1.00 10.11 C ATOM 111 NE ARG A 7 -11.453 -9.983 -1.171 1.00 14.12 N ATOM 112 CZ ARG A 7 -12.561 -9.493 -1.716 1.00 13.12 C ATOM 113 NH1 ARG A 7 -12.488 -8.522 -2.616 1.00 10.14 N ATOM 114 NH2 ARG A 7 -13.746 -9.975 -1.361 1.00 43.41 N ATOM 0 H ARG A 7 -6.248 -8.809 -0.089 1.00 13.53 H new ATOM 0 HA ARG A 7 -6.854 -11.647 -0.139 1.00 20.52 H new ATOM 0 HB2 ARG A 7 -7.508 -9.229 -1.830 1.00 15.51 H new ATOM 0 HB3 ARG A 7 -7.804 -10.841 -2.450 1.00 15.51 H new ATOM 0 HG2 ARG A 7 -9.354 -11.340 -0.672 1.00 74.54 H new ATOM 0 HG3 ARG A 7 -8.896 -9.904 0.222 1.00 74.54 H new ATOM 0 HD2 ARG A 7 -10.023 -8.457 -1.242 1.00 10.11 H new ATOM 0 HD3 ARG A 7 -9.958 -9.586 -2.581 1.00 10.11 H new ATOM 0 HE ARG A 7 -11.544 -10.730 -0.482 1.00 14.12 H new ATOM 0 HH11 ARG A 7 -11.579 -8.149 -2.892 1.00 10.14 H new ATOM 0 HH12 ARG A 7 -13.340 -8.148 -3.033 1.00 10.14 H new ATOM 0 HH21 ARG A 7 -13.806 -10.722 -0.669 1.00 43.41 H new ATOM 0 HH22 ARG A 7 -14.596 -9.598 -1.780 1.00 43.41 H new ATOM 128 N LYS A 8 -5.104 -10.395 -2.648 1.00 73.10 N ATOM 129 CA LYS A 8 -4.057 -10.702 -3.616 1.00 15.53 C ATOM 130 C LYS A 8 -2.675 -10.532 -2.994 1.00 31.34 C ATOM 131 O LYS A 8 -2.277 -9.423 -2.635 1.00 61.24 O ATOM 132 CB LYS A 8 -4.190 -9.799 -4.844 1.00 43.51 C ATOM 133 CG LYS A 8 -5.516 -9.947 -5.569 1.00 33.45 C ATOM 134 CD LYS A 8 -5.522 -11.166 -6.477 1.00 11.43 C ATOM 135 CE LYS A 8 -6.335 -12.303 -5.878 1.00 72.21 C ATOM 136 NZ LYS A 8 -7.778 -12.199 -6.231 1.00 72.32 N ATOM 0 H LYS A 8 -5.564 -9.497 -2.796 1.00 73.10 H new ATOM 0 HA LYS A 8 -4.173 -11.742 -3.923 1.00 15.53 H new ATOM 0 HB2 LYS A 8 -4.068 -8.761 -4.535 1.00 43.51 H new ATOM 0 HB3 LYS A 8 -3.380 -10.022 -5.538 1.00 43.51 H new ATOM 0 HG2 LYS A 8 -6.323 -10.031 -4.841 1.00 33.45 H new ATOM 0 HG3 LYS A 8 -5.711 -9.052 -6.159 1.00 33.45 H new ATOM 0 HD2 LYS A 8 -5.934 -10.895 -7.449 1.00 11.43 H new ATOM 0 HD3 LYS A 8 -4.498 -11.499 -6.647 1.00 11.43 H new ATOM 0 HE2 LYS A 8 -5.942 -13.256 -6.232 1.00 72.21 H new ATOM 0 HE3 LYS A 8 -6.225 -12.296 -4.794 1.00 72.21 H new ATOM 0 HZ1 LYS A 8 -8.298 -12.992 -5.804 1.00 72.32 H new ATOM 0 HZ2 LYS A 8 -8.160 -11.301 -5.871 1.00 72.32 H new ATOM 0 HZ3 LYS A 8 -7.886 -12.231 -7.265 1.00 72.32 H new ATOM 150 N CYS A 9 -1.948 -11.637 -2.869 1.00 50.05 N ATOM 151 CA CYS A 9 -0.609 -11.610 -2.291 1.00 72.32 C ATOM 152 C CYS A 9 0.437 -12.015 -3.324 1.00 64.01 C ATOM 153 O CYS A 9 0.986 -13.117 -3.289 1.00 43.52 O ATOM 154 CB CYS A 9 -0.535 -12.542 -1.080 1.00 54.25 C ATOM 155 SG CYS A 9 -1.184 -14.202 -1.386 1.00 11.34 S ATOM 0 H CYS A 9 -2.263 -12.562 -3.160 1.00 50.05 H new ATOM 0 HA CYS A 9 -0.399 -10.590 -1.969 1.00 72.32 H new ATOM 0 HB2 CYS A 9 0.504 -12.623 -0.760 1.00 54.25 H new ATOM 0 HB3 CYS A 9 -1.089 -12.093 -0.255 1.00 54.25 H new ATOM 0 HG CYS A 9 -1.076 -14.916 -0.305 1.00 11.34 H new ATOM 161 N PRO A 10 0.721 -11.105 -4.268 1.00 13.12 N ATOM 162 CA PRO A 10 1.702 -11.345 -5.330 1.00 4.23 C ATOM 163 C PRO A 10 3.132 -11.384 -4.800 1.00 34.03 C ATOM 164 O PRO A 10 3.937 -12.218 -5.217 1.00 52.40 O ATOM 165 CB PRO A 10 1.512 -10.149 -6.266 1.00 12.33 C ATOM 166 CG PRO A 10 0.952 -9.074 -5.398 1.00 65.35 C ATOM 167 CD PRO A 10 0.105 -9.771 -4.370 1.00 72.24 C ATOM 0 HA PRO A 10 1.551 -12.310 -5.813 1.00 4.23 H new ATOM 0 HB2 PRO A 10 2.457 -9.843 -6.715 1.00 12.33 H new ATOM 0 HB3 PRO A 10 0.834 -10.391 -7.084 1.00 12.33 H new ATOM 0 HG2 PRO A 10 1.749 -8.501 -4.924 1.00 65.35 H new ATOM 0 HG3 PRO A 10 0.358 -8.371 -5.982 1.00 65.35 H new ATOM 0 HD2 PRO A 10 0.121 -9.247 -3.414 1.00 72.24 H new ATOM 0 HD3 PRO A 10 -0.937 -9.833 -4.683 1.00 72.24 H new ATOM 175 N LEU A 11 3.441 -10.479 -3.878 1.00 50.53 N ATOM 176 CA LEU A 11 4.774 -10.410 -3.290 1.00 43.03 C ATOM 177 C LEU A 11 4.715 -10.616 -1.780 1.00 73.41 C ATOM 178 O LEU A 11 5.016 -11.700 -1.279 1.00 3.33 O ATOM 179 CB LEU A 11 5.424 -9.062 -3.607 1.00 1.10 C ATOM 180 CG LEU A 11 4.581 -8.087 -4.430 1.00 62.43 C ATOM 181 CD1 LEU A 11 5.139 -6.677 -4.324 1.00 5.24 C ATOM 182 CD2 LEU A 11 4.522 -8.531 -5.885 1.00 13.22 C ATOM 0 H LEU A 11 2.786 -9.783 -3.521 1.00 50.53 H new ATOM 0 HA LEU A 11 5.377 -11.208 -3.724 1.00 43.03 H new ATOM 0 HB2 LEU A 11 5.688 -8.578 -2.666 1.00 1.10 H new ATOM 0 HB3 LEU A 11 6.355 -9.247 -4.142 1.00 1.10 H new ATOM 0 HG LEU A 11 3.567 -8.085 -4.029 1.00 62.43 H new ATOM 0 HD11 LEU A 11 4.526 -5.998 -4.916 1.00 5.24 H new ATOM 0 HD12 LEU A 11 5.129 -6.359 -3.281 1.00 5.24 H new ATOM 0 HD13 LEU A 11 6.163 -6.662 -4.698 1.00 5.24 H new ATOM 0 HD21 LEU A 11 3.918 -7.826 -6.456 1.00 13.22 H new ATOM 0 HD22 LEU A 11 5.531 -8.562 -6.297 1.00 13.22 H new ATOM 0 HD23 LEU A 11 4.075 -9.523 -5.945 1.00 13.22 H new ATOM 194 N PHE A 12 4.322 -9.571 -1.060 1.00 53.23 N ATOM 195 CA PHE A 12 4.221 -9.637 0.393 1.00 70.50 C ATOM 196 C PHE A 12 2.809 -9.294 0.857 1.00 55.44 C ATOM 197 O PHE A 12 2.508 -8.141 1.165 1.00 72.14 O ATOM 198 CB PHE A 12 5.228 -8.684 1.040 1.00 64.45 C ATOM 199 CG PHE A 12 5.802 -7.679 0.082 1.00 12.24 C ATOM 200 CD1 PHE A 12 5.143 -6.485 -0.166 1.00 63.41 C ATOM 201 CD2 PHE A 12 6.999 -7.927 -0.569 1.00 61.41 C ATOM 202 CE1 PHE A 12 5.668 -5.558 -1.046 1.00 44.30 C ATOM 203 CE2 PHE A 12 7.529 -7.003 -1.450 1.00 22.44 C ATOM 204 CZ PHE A 12 6.862 -5.818 -1.689 1.00 45.33 C ATOM 0 H PHE A 12 4.068 -8.667 -1.459 1.00 53.23 H new ATOM 0 HA PHE A 12 4.448 -10.658 0.701 1.00 70.50 H new ATOM 0 HB2 PHE A 12 4.742 -8.156 1.860 1.00 64.45 H new ATOM 0 HB3 PHE A 12 6.041 -9.266 1.474 1.00 64.45 H new ATOM 0 HD1 PHE A 12 4.209 -6.277 0.334 1.00 63.41 H new ATOM 0 HD2 PHE A 12 7.524 -8.853 -0.386 1.00 61.41 H new ATOM 0 HE1 PHE A 12 5.145 -4.631 -1.231 1.00 44.30 H new ATOM 0 HE2 PHE A 12 8.464 -7.208 -1.951 1.00 22.44 H new ATOM 0 HZ PHE A 12 7.274 -5.095 -2.378 1.00 45.33 H new ATOM 214 N GLY A 13 1.945 -10.303 0.903 1.00 73.51 N ATOM 215 CA GLY A 13 0.574 -10.088 1.329 1.00 62.42 C ATOM 216 C GLY A 13 0.376 -10.365 2.806 1.00 71.31 C ATOM 217 O GLY A 13 -0.734 -10.245 3.325 1.00 72.24 O ATOM 0 H GLY A 13 2.170 -11.266 0.653 1.00 73.51 H new ATOM 0 HA2 GLY A 13 0.287 -9.059 1.114 1.00 62.42 H new ATOM 0 HA3 GLY A 13 -0.088 -10.731 0.750 1.00 62.42 H new ATOM 221 N LYS A 14 1.454 -10.739 3.486 1.00 24.11 N ATOM 222 CA LYS A 14 1.395 -11.035 4.913 1.00 43.24 C ATOM 223 C LYS A 14 1.257 -9.754 5.729 1.00 41.43 C ATOM 224 O LYS A 14 0.591 -9.734 6.763 1.00 50.42 O ATOM 225 CB LYS A 14 2.649 -11.797 5.349 1.00 73.13 C ATOM 226 CG LYS A 14 3.945 -11.123 4.934 1.00 63.50 C ATOM 227 CD LYS A 14 4.732 -11.982 3.958 1.00 42.22 C ATOM 228 CE LYS A 14 5.147 -13.303 4.586 1.00 35.53 C ATOM 229 NZ LYS A 14 6.527 -13.697 4.190 1.00 31.42 N ATOM 0 H LYS A 14 2.380 -10.845 3.072 1.00 24.11 H new ATOM 0 HA LYS A 14 0.518 -11.657 5.094 1.00 43.24 H new ATOM 0 HB2 LYS A 14 2.638 -11.908 6.433 1.00 73.13 H new ATOM 0 HB3 LYS A 14 2.620 -12.801 4.926 1.00 73.13 H new ATOM 0 HG2 LYS A 14 3.724 -10.159 4.476 1.00 63.50 H new ATOM 0 HG3 LYS A 14 4.552 -10.925 5.817 1.00 63.50 H new ATOM 0 HD2 LYS A 14 4.128 -12.174 3.071 1.00 42.22 H new ATOM 0 HD3 LYS A 14 5.619 -11.440 3.628 1.00 42.22 H new ATOM 0 HE2 LYS A 14 5.090 -13.223 5.672 1.00 35.53 H new ATOM 0 HE3 LYS A 14 4.447 -14.083 4.287 1.00 35.53 H new ATOM 0 HZ1 LYS A 14 6.772 -14.603 4.639 1.00 31.42 H new ATOM 0 HZ2 LYS A 14 6.576 -13.799 3.156 1.00 31.42 H new ATOM 0 HZ3 LYS A 14 7.199 -12.965 4.498 1.00 31.42 H new