USER MOD reduce.3.24.130724 H: found=0, std=0, add=112, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 111 hydrogens (2 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 Set 1.1: A 1 TRP N :NH3+ 159:sc= 0 (180deg=0) USER MOD Set 1.2: A 8 LYS NZ :NH3+ 149:sc= 0 (180deg=-0.0244) USER MOD Single : A 4 SER OG : rot -58:sc= 0.298 USER MOD Single : A 9 LYS NZ :NH3+ -136:sc= -0.661 (180deg=-1.63!) USER MOD Single : A 11 HIS : no HD1:sc= -0.53 X(o=-0.53,f=-0.034) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 1 2.028 0.079 -0.104 1.00 3.34 N ATOM 2 CA TRP A 1 2.536 0.183 -1.468 1.00 3.41 C ATOM 3 C TRP A 1 2.102 -1.017 -2.303 1.00 22.13 C ATOM 4 O TRP A 1 2.263 -2.165 -1.888 1.00 51.05 O ATOM 5 CB TRP A 1 4.061 0.291 -1.459 1.00 14.55 C ATOM 6 CG TRP A 1 4.650 0.495 -2.822 1.00 13.41 C ATOM 7 CD1 TRP A 1 5.069 1.678 -3.365 1.00 63.12 C ATOM 8 CD2 TRP A 1 4.883 -0.509 -3.815 1.00 31.43 C ATOM 9 NE1 TRP A 1 5.548 1.468 -4.635 1.00 0.13 N ATOM 10 CE2 TRP A 1 5.446 0.135 -4.934 1.00 21.31 C ATOM 11 CE3 TRP A 1 4.673 -1.889 -3.867 1.00 63.42 C ATOM 12 CZ2 TRP A 1 5.799 -0.557 -6.091 1.00 13.15 C ATOM 13 CZ3 TRP A 1 5.024 -2.574 -5.015 1.00 53.41 C ATOM 14 CH2 TRP A 1 5.583 -1.908 -6.113 1.00 12.42 C ATOM 0 H1 TRP A 1 2.599 0.678 0.526 1.00 3.34 H new ATOM 0 H2 TRP A 1 1.037 0.394 -0.078 1.00 3.34 H new ATOM 0 H3 TRP A 1 2.085 -0.910 0.213 1.00 3.34 H new ATOM 0 HA TRP A 1 2.119 1.084 -1.918 1.00 3.41 H new ATOM 0 HB2 TRP A 1 4.356 1.120 -0.816 1.00 14.55 H new ATOM 0 HB3 TRP A 1 4.480 -0.616 -1.022 1.00 14.55 H new ATOM 0 HD1 TRP A 1 5.029 2.636 -2.868 1.00 63.12 H new ATOM 0 HE1 TRP A 1 5.919 2.188 -5.255 1.00 0.13 H new ATOM 0 HE3 TRP A 1 4.244 -2.412 -3.025 1.00 63.42 H new ATOM 0 HZ2 TRP A 1 6.228 -0.045 -6.940 1.00 13.15 H new ATOM 0 HZ3 TRP A 1 4.865 -3.641 -5.066 1.00 53.41 H new ATOM 0 HH2 TRP A 1 5.849 -2.472 -6.995 1.00 12.42 H new ATOM 25 N CYS A 2 1.553 -0.744 -3.482 1.00 41.32 N ATOM 26 CA CYS A 2 1.097 -1.801 -4.377 1.00 45.14 C ATOM 27 C CYS A 2 1.919 -1.819 -5.661 1.00 74.40 C ATOM 28 O CYS A 2 2.611 -0.854 -5.981 1.00 65.22 O ATOM 29 CB CYS A 2 -0.384 -1.612 -4.708 1.00 43.33 C ATOM 30 SG CYS A 2 -1.513 -2.563 -3.639 1.00 74.12 S ATOM 0 H CYS A 2 1.413 0.201 -3.840 1.00 41.32 H new ATOM 0 HA CYS A 2 1.230 -2.756 -3.869 1.00 45.14 H new ATOM 0 HB2 CYS A 2 -0.631 -0.553 -4.628 1.00 43.33 H new ATOM 0 HB3 CYS A 2 -0.553 -1.901 -5.745 1.00 43.33 H new ATOM 35 N ALA A 3 1.838 -2.925 -6.394 1.00 35.32 N ATOM 36 CA ALA A 3 2.572 -3.068 -7.645 1.00 62.01 C ATOM 37 C ALA A 3 2.253 -1.926 -8.603 1.00 50.21 C ATOM 38 O ALA A 3 1.099 -1.519 -8.737 1.00 22.33 O ATOM 39 CB ALA A 3 2.254 -4.408 -8.294 1.00 12.31 C ATOM 0 H ALA A 3 1.271 -3.735 -6.143 1.00 35.32 H new ATOM 0 HA ALA A 3 3.637 -3.030 -7.418 1.00 62.01 H new ATOM 0 HB1 ALA A 3 2.809 -4.501 -9.227 1.00 12.31 H new ATOM 0 HB2 ALA A 3 2.539 -5.216 -7.620 1.00 12.31 H new ATOM 0 HB3 ALA A 3 1.185 -4.468 -8.500 1.00 12.31 H new ATOM 45 N SER A 4 3.283 -1.412 -9.267 1.00 12.13 N ATOM 46 CA SER A 4 3.112 -0.312 -10.210 1.00 14.13 C ATOM 47 C SER A 4 2.385 0.858 -9.554 1.00 5.10 C ATOM 48 O SER A 4 1.630 1.579 -10.207 1.00 65.25 O ATOM 49 CB SER A 4 2.337 -0.784 -11.442 1.00 53.50 C ATOM 50 OG SER A 4 2.422 0.164 -12.492 1.00 24.24 O ATOM 0 H SER A 4 4.244 -1.739 -9.170 1.00 12.13 H new ATOM 0 HA SER A 4 4.101 0.026 -10.520 1.00 14.13 H new ATOM 0 HB2 SER A 4 2.733 -1.742 -11.780 1.00 53.50 H new ATOM 0 HB3 SER A 4 1.292 -0.946 -11.178 1.00 53.50 H new ATOM 0 HG SER A 4 2.078 1.028 -12.182 1.00 24.24 H new ATOM 56 N GLY A 5 2.619 1.040 -8.258 1.00 74.25 N ATOM 57 CA GLY A 5 1.978 2.124 -7.535 1.00 54.24 C ATOM 58 C GLY A 5 0.467 2.014 -7.543 1.00 20.44 C ATOM 59 O GLY A 5 -0.236 2.996 -7.307 1.00 51.23 O ATOM 0 H GLY A 5 3.240 0.457 -7.696 1.00 74.25 H new ATOM 0 HA2 GLY A 5 2.333 2.129 -6.504 1.00 54.24 H new ATOM 0 HA3 GLY A 5 2.272 3.076 -7.978 1.00 54.24 H new ATOM 63 N CYS A 6 -0.035 0.815 -7.818 1.00 51.44 N ATOM 64 CA CYS A 6 -1.474 0.579 -7.860 1.00 22.12 C ATOM 65 C CYS A 6 -2.127 0.964 -6.536 1.00 32.42 C ATOM 66 O CYS A 6 -1.447 1.357 -5.587 1.00 41.43 O ATOM 67 CB CYS A 6 -1.762 -0.891 -8.175 1.00 62.14 C ATOM 68 SG CYS A 6 -1.838 -1.270 -9.954 1.00 73.32 S ATOM 0 H CYS A 6 0.533 -0.009 -8.015 1.00 51.44 H new ATOM 0 HA CYS A 6 -1.896 1.202 -8.648 1.00 22.12 H new ATOM 0 HB2 CYS A 6 -0.989 -1.508 -7.716 1.00 62.14 H new ATOM 0 HB3 CYS A 6 -2.709 -1.171 -7.714 1.00 62.14 H new ATOM 73 N ARG A 7 -3.450 0.849 -6.479 1.00 23.04 N ATOM 74 CA ARG A 7 -4.195 1.187 -5.272 1.00 41.31 C ATOM 75 C ARG A 7 -4.560 -0.070 -4.489 1.00 21.14 C ATOM 76 O ARG A 7 -4.756 -1.140 -5.068 1.00 45.42 O ATOM 77 CB ARG A 7 -5.462 1.964 -5.630 1.00 43.14 C ATOM 78 CG ARG A 7 -5.231 3.455 -5.819 1.00 71.51 C ATOM 79 CD ARG A 7 -6.537 4.194 -6.063 1.00 54.43 C ATOM 80 NE ARG A 7 -7.134 3.840 -7.348 1.00 40.42 N ATOM 81 CZ ARG A 7 -8.222 4.424 -7.838 1.00 3.22 C ATOM 82 NH1 ARG A 7 -8.827 5.386 -7.156 1.00 34.04 N1+ ATOM 83 NH2 ARG A 7 -8.706 4.047 -9.015 1.00 14.11 N ATOM 0 H ARG A 7 -4.028 0.524 -7.254 1.00 23.04 H new ATOM 0 HA ARG A 7 -3.559 1.812 -4.646 1.00 41.31 H new ATOM 0 HB2 ARG A 7 -5.884 1.552 -6.547 1.00 43.14 H new ATOM 0 HB3 ARG A 7 -6.202 1.817 -4.844 1.00 43.14 H new ATOM 0 HG2 ARG A 7 -4.740 3.863 -4.935 1.00 71.51 H new ATOM 0 HG3 ARG A 7 -4.558 3.616 -6.661 1.00 71.51 H new ATOM 0 HD2 ARG A 7 -7.239 3.964 -5.261 1.00 54.43 H new ATOM 0 HD3 ARG A 7 -6.357 5.269 -6.031 1.00 54.43 H new ATOM 0 HE ARG A 7 -6.692 3.104 -7.899 1.00 40.42 H new ATOM 0 HH11 ARG A 7 -8.457 5.680 -6.252 1.00 34.04 H new ATOM 0 HH12 ARG A 7 -9.662 5.832 -7.535 1.00 34.04 H new ATOM 0 HH21 ARG A 7 -8.243 3.308 -9.544 1.00 14.11 H new ATOM 0 HH22 ARG A 7 -9.541 4.496 -9.390 1.00 14.11 H new ATOM 97 N LYS A 8 -4.649 0.064 -3.171 1.00 1.13 N ATOM 98 CA LYS A 8 -4.991 -1.059 -2.307 1.00 71.30 C ATOM 99 C LYS A 8 -6.501 -1.280 -2.273 1.00 21.10 C ATOM 100 O LYS A 8 -7.279 -0.336 -2.413 1.00 70.40 O ATOM 101 CB LYS A 8 -4.469 -0.818 -0.889 1.00 72.54 C ATOM 102 CG LYS A 8 -3.098 -1.421 -0.636 1.00 44.53 C ATOM 103 CD LYS A 8 -2.547 -1.002 0.717 1.00 70.32 C ATOM 104 CE LYS A 8 -1.509 -1.991 1.226 1.00 5.21 C ATOM 105 NZ LYS A 8 -0.333 -2.080 0.315 1.00 31.55 N1+ ATOM 0 H LYS A 8 -4.489 0.942 -2.676 1.00 1.13 H new ATOM 0 HA LYS A 8 -4.519 -1.953 -2.714 1.00 71.30 H new ATOM 0 HB2 LYS A 8 -4.424 0.255 -0.705 1.00 72.54 H new ATOM 0 HB3 LYS A 8 -5.178 -1.235 -0.174 1.00 72.54 H new ATOM 0 HG2 LYS A 8 -3.163 -2.508 -0.683 1.00 44.53 H new ATOM 0 HG3 LYS A 8 -2.411 -1.109 -1.423 1.00 44.53 H new ATOM 0 HD2 LYS A 8 -2.099 -0.011 0.638 1.00 70.32 H new ATOM 0 HD3 LYS A 8 -3.363 -0.927 1.436 1.00 70.32 H new ATOM 0 HE2 LYS A 8 -1.177 -1.690 2.219 1.00 5.21 H new ATOM 0 HE3 LYS A 8 -1.965 -2.976 1.328 1.00 5.21 H new ATOM 0 HZ1 LYS A 8 0.520 -2.299 0.869 1.00 31.55 H new ATOM 0 HZ2 LYS A 8 -0.493 -2.832 -0.386 1.00 31.55 H new ATOM 0 HZ3 LYS A 8 -0.204 -1.172 -0.175 1.00 31.55 H new ATOM 119 N LYS A 9 -6.907 -2.530 -2.084 1.00 71.40 N ATOM 120 CA LYS A 9 -8.323 -2.875 -2.029 1.00 54.21 C ATOM 121 C LYS A 9 -8.667 -3.551 -0.706 1.00 13.31 C ATOM 122 O LYS A 9 -7.779 -3.945 0.049 1.00 11.22 O ATOM 123 CB LYS A 9 -8.691 -3.795 -3.194 1.00 75.11 C ATOM 124 CG LYS A 9 -8.121 -3.344 -4.529 1.00 0.41 C ATOM 125 CD LYS A 9 -8.440 -4.336 -5.635 1.00 54.23 C ATOM 126 CE LYS A 9 -7.799 -5.690 -5.371 1.00 52.20 C ATOM 127 NZ LYS A 9 -8.722 -6.610 -4.651 1.00 3.32 N1+ ATOM 0 H LYS A 9 -6.275 -3.322 -1.966 1.00 71.40 H new ATOM 0 HA LYS A 9 -8.899 -1.953 -2.107 1.00 54.21 H new ATOM 0 HB2 LYS A 9 -8.334 -4.802 -2.978 1.00 75.11 H new ATOM 0 HB3 LYS A 9 -9.777 -3.852 -3.272 1.00 75.11 H new ATOM 0 HG2 LYS A 9 -8.527 -2.366 -4.788 1.00 0.41 H new ATOM 0 HG3 LYS A 9 -7.041 -3.228 -4.444 1.00 0.41 H new ATOM 0 HD2 LYS A 9 -9.520 -4.454 -5.719 1.00 54.23 H new ATOM 0 HD3 LYS A 9 -8.087 -3.945 -6.589 1.00 54.23 H new ATOM 0 HE2 LYS A 9 -7.501 -6.142 -6.317 1.00 52.20 H new ATOM 0 HE3 LYS A 9 -6.891 -5.554 -4.784 1.00 52.20 H new ATOM 0 HZ1 LYS A 9 -8.204 -7.097 -3.892 1.00 3.32 H new ATOM 0 HZ2 LYS A 9 -9.506 -6.064 -4.240 1.00 3.32 H new ATOM 0 HZ3 LYS A 9 -9.102 -7.312 -5.317 1.00 3.32 H new ATOM 141 N ARG A 10 -9.961 -3.682 -0.432 1.00 42.35 N ATOM 142 CA ARG A 10 -10.421 -4.312 0.800 1.00 52.01 C ATOM 143 C ARG A 10 -9.843 -5.716 0.942 1.00 11.11 C ATOM 144 O ARG A 10 -9.391 -6.107 2.019 1.00 74.55 O ATOM 145 CB ARG A 10 -11.949 -4.371 0.827 1.00 51.12 C ATOM 146 CG ARG A 10 -12.614 -3.005 0.805 1.00 13.14 C ATOM 147 CD ARG A 10 -13.945 -3.021 1.540 1.00 34.00 C ATOM 148 NE ARG A 10 -13.793 -2.694 2.955 1.00 21.21 N ATOM 149 CZ ARG A 10 -14.816 -2.562 3.793 1.00 24.23 C ATOM 150 NH1 ARG A 10 -16.058 -2.727 3.359 1.00 40.45 N1+ ATOM 151 NH2 ARG A 10 -14.596 -2.263 5.067 1.00 23.03 N ATOM 0 H ARG A 10 -10.709 -3.360 -1.046 1.00 42.35 H new ATOM 0 HA ARG A 10 -10.073 -3.709 1.639 1.00 52.01 H new ATOM 0 HB2 ARG A 10 -12.297 -4.948 -0.030 1.00 51.12 H new ATOM 0 HB3 ARG A 10 -12.267 -4.906 1.722 1.00 51.12 H new ATOM 0 HG2 ARG A 10 -11.953 -2.270 1.264 1.00 13.14 H new ATOM 0 HG3 ARG A 10 -12.771 -2.692 -0.227 1.00 13.14 H new ATOM 0 HD2 ARG A 10 -14.625 -2.308 1.074 1.00 34.00 H new ATOM 0 HD3 ARG A 10 -14.401 -4.006 1.443 1.00 34.00 H new ATOM 0 HE ARG A 10 -12.850 -2.560 3.320 1.00 21.21 H new ATOM 0 HH11 ARG A 10 -16.230 -2.956 2.380 1.00 40.45 H new ATOM 0 HH12 ARG A 10 -16.841 -2.625 4.004 1.00 40.45 H new ATOM 0 HH21 ARG A 10 -13.642 -2.134 5.403 1.00 23.03 H new ATOM 0 HH22 ARG A 10 -15.381 -2.162 5.710 1.00 23.03 H new ATOM 165 N HIS A 11 -9.863 -6.472 -0.152 1.00 63.14 N ATOM 166 CA HIS A 11 -9.340 -7.834 -0.149 1.00 63.21 C ATOM 167 C HIS A 11 -7.850 -7.844 0.173 1.00 34.14 C ATOM 168 O HIS A 11 -7.295 -8.871 0.562 1.00 62.34 O ATOM 169 CB HIS A 11 -9.585 -8.499 -1.504 1.00 2.34 C ATOM 170 CG HIS A 11 -11.037 -8.647 -1.845 1.00 33.15 C ATOM 171 ND1 HIS A 11 -11.623 -9.863 -2.126 1.00 3.31 N ATOM 172 CD2 HIS A 11 -12.020 -7.723 -1.949 1.00 60.12 C ATOM 173 CE1 HIS A 11 -12.905 -9.681 -2.389 1.00 34.32 C ATOM 174 NE2 HIS A 11 -13.171 -8.391 -2.287 1.00 71.45 N ATOM 0 H HIS A 11 -10.235 -6.165 -1.051 1.00 63.14 H new ATOM 0 HA HIS A 11 -9.864 -8.396 0.624 1.00 63.21 H new ATOM 0 HB2 HIS A 11 -9.096 -7.912 -2.281 1.00 2.34 H new ATOM 0 HB3 HIS A 11 -9.117 -9.484 -1.506 1.00 2.34 H new ATOM 0 HD2 HIS A 11 -11.918 -6.659 -1.795 1.00 60.12 H new ATOM 0 HE1 HIS A 11 -13.614 -10.455 -2.644 1.00 34.32 H new ATOM 0 HE2 HIS A 11 -14.084 -7.961 -2.435 1.00 71.45 H new ATOM 182 N GLY A 12 -7.205 -6.692 0.009 1.00 2.32 N ATOM 183 CA GLY A 12 -5.785 -6.590 0.286 1.00 52.31 C ATOM 184 C GLY A 12 -4.950 -6.534 -0.979 1.00 72.04 C ATOM 185 O GLY A 12 -3.789 -6.127 -0.946 1.00 53.04 O ATOM 0 H GLY A 12 -7.642 -5.828 -0.311 1.00 2.32 H new ATOM 0 HA2 GLY A 12 -5.597 -5.696 0.881 1.00 52.31 H new ATOM 0 HA3 GLY A 12 -5.473 -7.445 0.886 1.00 52.31 H new ATOM 189 N GLY A 13 -5.541 -6.945 -2.095 1.00 52.32 N ATOM 190 CA GLY A 13 -4.829 -6.933 -3.360 1.00 72.10 C ATOM 191 C GLY A 13 -4.580 -5.528 -3.872 1.00 54.41 C ATOM 192 O GLY A 13 -4.762 -4.552 -3.143 1.00 73.41 O ATOM 0 H GLY A 13 -6.501 -7.286 -2.147 1.00 52.32 H new ATOM 0 HA2 GLY A 13 -3.875 -7.447 -3.242 1.00 72.10 H new ATOM 0 HA3 GLY A 13 -5.402 -7.490 -4.101 1.00 72.10 H new ATOM 196 N CYS A 14 -4.160 -5.424 -5.128 1.00 62.11 N ATOM 197 CA CYS A 14 -3.882 -4.128 -5.737 1.00 14.51 C ATOM 198 C CYS A 14 -4.693 -3.943 -7.016 1.00 15.33 C ATOM 199 O CYS A 14 -4.585 -4.736 -7.952 1.00 61.41 O ATOM 200 CB CYS A 14 -2.389 -3.994 -6.043 1.00 44.31 C ATOM 201 SG CYS A 14 -1.302 -4.417 -4.644 1.00 42.51 S ATOM 0 H CYS A 14 -4.004 -6.222 -5.745 1.00 62.11 H new ATOM 0 HA CYS A 14 -4.172 -3.352 -5.028 1.00 14.51 H new ATOM 0 HB2 CYS A 14 -2.143 -4.637 -6.888 1.00 44.31 H new ATOM 0 HB3 CYS A 14 -2.183 -2.969 -6.352 1.00 44.31 H new ATOM 206 N SER A 15 -5.506 -2.892 -7.049 1.00 43.14 N ATOM 207 CA SER A 15 -6.339 -2.604 -8.211 1.00 44.33 C ATOM 208 C SER A 15 -5.527 -1.913 -9.303 1.00 53.15 C ATOM 209 O SER A 15 -4.800 -0.954 -9.041 1.00 4.22 O ATOM 210 CB SER A 15 -7.525 -1.726 -7.810 1.00 62.42 C ATOM 211 OG SER A 15 -8.623 -1.924 -8.684 1.00 33.25 O ATOM 0 H SER A 15 -5.606 -2.225 -6.284 1.00 43.14 H new ATOM 0 HA SER A 15 -6.713 -3.550 -8.603 1.00 44.33 H new ATOM 0 HB2 SER A 15 -7.824 -1.957 -6.787 1.00 62.42 H new ATOM 0 HB3 SER A 15 -7.227 -0.678 -7.826 1.00 62.42 H new ATOM 0 HG SER A 15 -9.369 -1.353 -8.406 1.00 33.25 H new ATOM 217 N CYS A 16 -5.655 -2.409 -10.530 1.00 24.54 N ATOM 218 CA CYS A 16 -4.935 -1.842 -11.662 1.00 0.51 C ATOM 219 C CYS A 16 -5.847 -1.715 -12.879 1.00 2.04 C ATOM 220 O CYS A 16 -6.964 -2.234 -12.887 1.00 12.32 O ATOM 221 CB CYS A 16 -3.723 -2.708 -12.009 1.00 43.33 C ATOM 222 SG CYS A 16 -2.664 -3.110 -10.581 1.00 45.03 S ATOM 0 H CYS A 16 -6.251 -3.203 -10.764 1.00 24.54 H new ATOM 0 HA CYS A 16 -4.593 -0.846 -11.380 1.00 0.51 H new ATOM 0 HB2 CYS A 16 -4.071 -3.636 -12.463 1.00 43.33 H new ATOM 0 HB3 CYS A 16 -3.123 -2.192 -12.759 1.00 43.33 H new HETATM 227 N NH2 A 17 -5.365 -1.021 -13.905 1.00 32.22 N TER 230 NH2 A 17