USER MOD reduce.3.24.130724 H: found=0, std=0, add=81, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 80 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 1 LEU N :NH3+ -114:sc= 0.112 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 6 HIS : no HD1:sc= -0.0311 X(o=-0.031,f=-0.043) USER MOD Single : A 10 LYS NZ :NH3+ -166:sc= 0 (180deg=-0.0839) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 -1.048 0.138 -1.240 1.00 0.00 N ATOM 2 CA LEU A 1 -0.140 -0.117 -2.394 1.00 0.00 C ATOM 3 C LEU A 1 1.247 -0.484 -1.878 1.00 0.00 C ATOM 4 O LEU A 1 1.588 -0.214 -0.726 1.00 0.00 O ATOM 5 CB LEU A 1 -0.046 1.145 -3.256 1.00 0.00 C ATOM 6 CG LEU A 1 -1.231 1.195 -4.222 1.00 0.00 C ATOM 7 CD1 LEU A 1 -1.429 2.629 -4.714 1.00 0.00 C ATOM 8 CD2 LEU A 1 -0.953 0.280 -5.417 1.00 0.00 C ATOM 0 H1 LEU A 1 -1.790 -0.590 -1.215 1.00 0.00 H new ATOM 0 H2 LEU A 1 -0.502 0.107 -0.355 1.00 0.00 H new ATOM 0 H3 LEU A 1 -1.486 1.076 -1.343 1.00 0.00 H new ATOM 0 HA LEU A 1 -0.534 -0.938 -2.992 1.00 0.00 H new ATOM 0 HB2 LEU A 1 -0.043 2.032 -2.622 1.00 0.00 H new ATOM 0 HB3 LEU A 1 0.891 1.148 -3.813 1.00 0.00 H new ATOM 0 HG LEU A 1 -2.132 0.860 -3.709 1.00 0.00 H new ATOM 0 HD11 LEU A 1 -2.273 2.664 -5.402 1.00 0.00 H new ATOM 0 HD12 LEU A 1 -1.627 3.281 -3.864 1.00 0.00 H new ATOM 0 HD13 LEU A 1 -0.528 2.965 -5.227 1.00 0.00 H new ATOM 0 HD21 LEU A 1 -1.797 0.315 -6.106 1.00 0.00 H new ATOM 0 HD22 LEU A 1 -0.052 0.615 -5.930 1.00 0.00 H new ATOM 0 HD23 LEU A 1 -0.812 -0.743 -5.067 1.00 0.00 H new ATOM 22 N GLY A 2 2.044 -1.103 -2.744 1.00 0.00 N ATOM 23 CA GLY A 2 3.397 -1.504 -2.368 1.00 0.00 C ATOM 24 C GLY A 2 3.434 -2.972 -1.956 1.00 0.00 C ATOM 25 O GLY A 2 2.395 -3.610 -1.785 1.00 0.00 O ATOM 0 H GLY A 2 1.781 -1.336 -3.701 1.00 0.00 H new ATOM 0 HA2 GLY A 2 4.075 -1.340 -3.205 1.00 0.00 H new ATOM 0 HA3 GLY A 2 3.750 -0.882 -1.545 1.00 0.00 H new ATOM 29 N ALA A 3 4.645 -3.499 -1.796 1.00 0.00 N ATOM 30 CA ALA A 3 4.812 -4.894 -1.402 1.00 0.00 C ATOM 31 C ALA A 3 4.961 -5.004 0.114 1.00 0.00 C ATOM 32 O ALA A 3 6.021 -5.357 0.633 1.00 0.00 O ATOM 33 CB ALA A 3 6.044 -5.499 -2.081 1.00 0.00 C ATOM 0 H ALA A 3 5.517 -2.987 -1.932 1.00 0.00 H new ATOM 0 HA ALA A 3 3.925 -5.444 -1.716 1.00 0.00 H new ATOM 0 HB1 ALA A 3 6.153 -6.540 -1.776 1.00 0.00 H new ATOM 0 HB2 ALA A 3 5.924 -5.449 -3.163 1.00 0.00 H new ATOM 0 HB3 ALA A 3 6.932 -4.940 -1.788 1.00 0.00 H new ATOM 39 N SER A 4 3.877 -4.693 0.821 1.00 0.00 N ATOM 40 CA SER A 4 3.880 -4.756 2.282 1.00 0.00 C ATOM 41 C SER A 4 4.919 -3.811 2.860 1.00 0.00 C ATOM 42 O SER A 4 5.517 -4.077 3.902 1.00 0.00 O ATOM 43 CB SER A 4 4.183 -6.174 2.759 1.00 0.00 C ATOM 44 OG SER A 4 2.976 -6.925 2.804 1.00 0.00 O ATOM 0 H SER A 4 2.991 -4.397 0.411 1.00 0.00 H new ATOM 0 HA SER A 4 2.889 -4.459 2.626 1.00 0.00 H new ATOM 0 HB2 SER A 4 4.896 -6.651 2.087 1.00 0.00 H new ATOM 0 HB3 SER A 4 4.644 -6.147 3.746 1.00 0.00 H new ATOM 0 HG SER A 4 3.169 -7.836 3.108 1.00 0.00 H new ATOM 50 N TRP A 5 5.107 -2.694 2.179 1.00 0.00 N ATOM 51 CA TRP A 5 6.059 -1.688 2.628 1.00 0.00 C ATOM 52 C TRP A 5 7.477 -2.243 2.684 1.00 0.00 C ATOM 53 O TRP A 5 7.777 -3.168 3.439 1.00 0.00 O ATOM 54 CB TRP A 5 5.680 -1.175 4.021 1.00 0.00 C ATOM 55 CG TRP A 5 5.909 0.294 4.087 1.00 0.00 C ATOM 56 CD1 TRP A 5 5.123 1.220 3.506 1.00 0.00 C ATOM 57 CD2 TRP A 5 6.980 1.012 4.751 1.00 0.00 C ATOM 58 NE1 TRP A 5 5.640 2.476 3.780 1.00 0.00 N ATOM 59 CE2 TRP A 5 6.789 2.397 4.547 1.00 0.00 C ATOM 60 CE3 TRP A 5 8.088 0.598 5.507 1.00 0.00 C ATOM 61 CZ2 TRP A 5 7.671 3.341 5.078 1.00 0.00 C ATOM 62 CZ3 TRP A 5 8.975 1.539 6.042 1.00 0.00 C ATOM 63 CH2 TRP A 5 8.768 2.909 5.830 1.00 0.00 C ATOM 0 H TRP A 5 4.616 -2.459 1.316 1.00 0.00 H new ATOM 0 HA TRP A 5 6.026 -0.872 1.906 1.00 0.00 H new ATOM 0 HB2 TRP A 5 4.635 -1.401 4.232 1.00 0.00 H new ATOM 0 HB3 TRP A 5 6.275 -1.681 4.781 1.00 0.00 H new ATOM 0 HD1 TRP A 5 4.237 1.017 2.923 1.00 0.00 H new ATOM 0 HE1 TRP A 5 5.225 3.350 3.457 1.00 0.00 H new ATOM 0 HE3 TRP A 5 8.257 -0.455 5.677 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 7.507 4.395 4.909 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 9.824 1.208 6.622 1.00 0.00 H new ATOM 0 HH2 TRP A 5 9.455 3.630 6.247 1.00 0.00 H new ATOM 74 N HIS A 6 8.349 -1.637 1.895 1.00 0.00 N ATOM 75 CA HIS A 6 9.751 -2.038 1.869 1.00 0.00 C ATOM 76 C HIS A 6 10.559 -1.085 2.743 1.00 0.00 C ATOM 77 O HIS A 6 11.154 -1.491 3.739 1.00 0.00 O ATOM 78 CB HIS A 6 10.300 -2.002 0.439 1.00 0.00 C ATOM 79 CG HIS A 6 10.172 -3.366 -0.184 1.00 0.00 C ATOM 80 ND1 HIS A 6 11.166 -3.908 -0.985 1.00 0.00 N ATOM 81 CD2 HIS A 6 9.177 -4.310 -0.130 1.00 0.00 C ATOM 82 CE1 HIS A 6 10.749 -5.127 -1.377 1.00 0.00 C ATOM 83 NE2 HIS A 6 9.544 -5.421 -0.884 1.00 0.00 N ATOM 0 H HIS A 6 8.115 -0.869 1.266 1.00 0.00 H new ATOM 0 HA HIS A 6 9.832 -3.057 2.247 1.00 0.00 H new ATOM 0 HB2 HIS A 6 9.754 -1.268 -0.153 1.00 0.00 H new ATOM 0 HB3 HIS A 6 11.345 -1.691 0.447 1.00 0.00 H new ATOM 0 HD2 HIS A 6 8.250 -4.206 0.415 1.00 0.00 H new ATOM 0 HE1 HIS A 6 11.320 -5.787 -2.013 1.00 0.00 H new ATOM 0 HE2 HIS A 6 9.007 -6.276 -1.029 1.00 0.00 H new ATOM 91 N ARG A 7 10.537 0.198 2.346 1.00 0.00 N ATOM 92 CA ARG A 7 11.233 1.295 3.055 1.00 0.00 C ATOM 93 C ARG A 7 11.671 2.363 2.042 1.00 0.00 C ATOM 94 O ARG A 7 12.027 2.033 0.910 1.00 0.00 O ATOM 95 CB ARG A 7 12.479 0.830 3.827 1.00 0.00 C ATOM 96 CG ARG A 7 12.102 0.547 5.284 1.00 0.00 C ATOM 97 CD ARG A 7 12.952 -0.605 5.832 1.00 0.00 C ATOM 98 NE ARG A 7 13.684 -0.179 7.029 1.00 0.00 N ATOM 99 CZ ARG A 7 14.626 -0.945 7.598 1.00 0.00 C ATOM 100 NH1 ARG A 7 14.930 -2.125 7.111 1.00 0.00 N ATOM 101 NH2 ARG A 7 15.251 -0.509 8.658 1.00 0.00 N ATOM 0 H ARG A 7 10.032 0.510 1.517 1.00 0.00 H new ATOM 0 HA ARG A 7 10.522 1.691 3.779 1.00 0.00 H new ATOM 0 HB2 ARG A 7 12.891 -0.068 3.366 1.00 0.00 H new ATOM 0 HB3 ARG A 7 13.254 1.595 3.783 1.00 0.00 H new ATOM 0 HG2 ARG A 7 12.255 1.441 5.888 1.00 0.00 H new ATOM 0 HG3 ARG A 7 11.044 0.293 5.352 1.00 0.00 H new ATOM 0 HD2 ARG A 7 12.312 -1.454 6.073 1.00 0.00 H new ATOM 0 HD3 ARG A 7 13.654 -0.941 5.069 1.00 0.00 H new ATOM 0 HE ARG A 7 13.470 0.729 7.442 1.00 0.00 H new ATOM 0 HH11 ARG A 7 14.446 -2.475 6.284 1.00 0.00 H new ATOM 0 HH12 ARG A 7 15.650 -2.692 7.559 1.00 0.00 H new ATOM 0 HH21 ARG A 7 15.021 0.406 9.045 1.00 0.00 H new ATOM 0 HH22 ARG A 7 15.969 -1.083 9.099 1.00 0.00 H new ATOM 115 N PRO A 8 11.663 3.651 2.427 1.00 0.00 N ATOM 116 CA PRO A 8 12.076 4.737 1.521 1.00 0.00 C ATOM 117 C PRO A 8 13.583 4.966 1.536 1.00 0.00 C ATOM 118 O PRO A 8 14.061 6.071 1.791 1.00 0.00 O ATOM 119 CB PRO A 8 11.343 5.934 2.102 1.00 0.00 C ATOM 120 CG PRO A 8 11.071 5.628 3.572 1.00 0.00 C ATOM 121 CD PRO A 8 11.244 4.117 3.768 1.00 0.00 C ATOM 0 HA PRO A 8 11.842 4.529 0.477 1.00 0.00 H new ATOM 0 HB2 PRO A 8 11.944 6.838 2.002 1.00 0.00 H new ATOM 0 HB3 PRO A 8 10.410 6.110 1.567 1.00 0.00 H new ATOM 0 HG2 PRO A 8 11.760 6.179 4.212 1.00 0.00 H new ATOM 0 HG3 PRO A 8 10.063 5.937 3.848 1.00 0.00 H new ATOM 0 HD2 PRO A 8 11.995 3.892 4.526 1.00 0.00 H new ATOM 0 HD3 PRO A 8 10.316 3.643 4.088 1.00 0.00 H new ATOM 129 N ASP A 9 14.319 3.901 1.261 1.00 0.00 N ATOM 130 CA ASP A 9 15.778 3.976 1.244 1.00 0.00 C ATOM 131 C ASP A 9 16.360 2.860 0.379 1.00 0.00 C ATOM 132 O ASP A 9 15.627 2.055 -0.197 1.00 0.00 O ATOM 133 CB ASP A 9 16.334 3.852 2.667 1.00 0.00 C ATOM 134 CG ASP A 9 17.553 4.755 2.824 1.00 0.00 C ATOM 135 OD1 ASP A 9 18.345 4.814 1.898 1.00 0.00 O ATOM 136 OD2 ASP A 9 17.677 5.372 3.869 1.00 0.00 O ATOM 0 H ASP A 9 13.938 2.979 1.048 1.00 0.00 H new ATOM 0 HA ASP A 9 16.063 4.941 0.826 1.00 0.00 H new ATOM 0 HB2 ASP A 9 15.569 4.129 3.392 1.00 0.00 H new ATOM 0 HB3 ASP A 9 16.608 2.817 2.872 1.00 0.00 H new ATOM 141 N LYS A 10 17.688 2.823 0.298 1.00 0.00 N ATOM 142 CA LYS A 10 18.364 1.802 -0.498 1.00 0.00 C ATOM 143 C LYS A 10 18.844 0.663 0.394 1.00 0.00 C ATOM 144 O LYS A 10 18.368 -0.446 0.212 1.00 0.00 O ATOM 145 CB LYS A 10 19.568 2.403 -1.228 1.00 0.00 C ATOM 146 CG LYS A 10 19.080 3.261 -2.398 1.00 0.00 C ATOM 147 CD LYS A 10 20.207 4.191 -2.852 1.00 0.00 C ATOM 148 CE LYS A 10 19.620 5.335 -3.681 1.00 0.00 C ATOM 149 NZ LYS A 10 18.994 4.785 -4.917 1.00 0.00 N ATOM 150 OXT LYS A 10 19.681 0.916 1.245 1.00 0.00 O ATOM 0 H LYS A 10 18.311 3.480 0.768 1.00 0.00 H new ATOM 0 HA LYS A 10 17.651 1.417 -1.227 1.00 0.00 H new ATOM 0 HB2 LYS A 10 20.158 3.009 -0.540 1.00 0.00 H new ATOM 0 HB3 LYS A 10 20.219 1.609 -1.593 1.00 0.00 H new ATOM 0 HG2 LYS A 10 18.765 2.623 -3.224 1.00 0.00 H new ATOM 0 HG3 LYS A 10 18.211 3.845 -2.097 1.00 0.00 H new ATOM 0 HD2 LYS A 10 20.736 4.589 -1.986 1.00 0.00 H new ATOM 0 HD3 LYS A 10 20.936 3.636 -3.443 1.00 0.00 H new ATOM 0 HE2 LYS A 10 18.878 5.878 -3.096 1.00 0.00 H new ATOM 0 HE3 LYS A 10 20.403 6.047 -3.943 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 18.809 5.559 -5.587 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 19.637 4.095 -5.355 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 18.098 4.317 -4.673 1.00 0.00 H new TER 164 LYS A 10