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+ -161:sc= -1.04 (180deg=-1.97!) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 6 HIS : no HD1:sc= -0.52 X(o=-0.52,f=-0.2) USER MOD Single : A 10 LYS NZ :NH3+ 167:sc= 0 (180deg=-0.162) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 -7.688 -3.678 0.119 1.00 0.00 N ATOM 2 CA LEU A 1 -6.943 -2.896 1.147 1.00 0.00 C ATOM 3 C LEU A 1 -5.612 -3.580 1.441 1.00 0.00 C ATOM 4 O LEU A 1 -5.505 -4.390 2.362 1.00 0.00 O ATOM 5 CB LEU A 1 -7.773 -2.821 2.432 1.00 0.00 C ATOM 6 CG LEU A 1 -9.058 -2.034 2.168 1.00 0.00 C ATOM 7 CD1 LEU A 1 -10.190 -3.001 1.820 1.00 0.00 C ATOM 8 CD2 LEU A 1 -9.435 -1.241 3.421 1.00 0.00 C ATOM 0 H1 LEU A 1 -8.417 -3.076 -0.315 1.00 0.00 H new ATOM 0 H2 LEU A 1 -7.027 -4.005 -0.615 1.00 0.00 H new ATOM 0 H3 LEU A 1 -8.140 -4.500 0.568 1.00 0.00 H new ATOM 0 HA LEU A 1 -6.759 -1.889 0.774 1.00 0.00 H new ATOM 0 HB2 LEU A 1 -8.015 -3.825 2.780 1.00 0.00 H new ATOM 0 HB3 LEU A 1 -7.196 -2.340 3.222 1.00 0.00 H new ATOM 0 HG LEU A 1 -8.898 -1.349 1.335 1.00 0.00 H new ATOM 0 HD11 LEU A 1 -11.104 -2.438 1.632 1.00 0.00 H new ATOM 0 HD12 LEU A 1 -9.923 -3.568 0.928 1.00 0.00 H new ATOM 0 HD13 LEU A 1 -10.351 -3.687 2.651 1.00 0.00 H new ATOM 0 HD21 LEU A 1 -10.350 -0.680 3.235 1.00 0.00 H new ATOM 0 HD22 LEU A 1 -9.594 -1.928 4.252 1.00 0.00 H new ATOM 0 HD23 LEU A 1 -8.630 -0.550 3.670 1.00 0.00 H new ATOM 22 N GLY A 2 -4.600 -3.247 0.645 1.00 0.00 N ATOM 23 CA GLY A 2 -3.277 -3.838 0.827 1.00 0.00 C ATOM 24 C GLY A 2 -2.185 -2.780 0.695 1.00 0.00 C ATOM 25 O GLY A 2 -1.980 -2.208 -0.376 1.00 0.00 O ATOM 0 H GLY A 2 -4.668 -2.580 -0.123 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -3.216 -4.308 1.808 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -3.120 -4.623 0.087 1.00 0.00 H new ATOM 29 N ALA A 3 -1.484 -2.530 1.797 1.00 0.00 N ATOM 30 CA ALA A 3 -0.409 -1.542 1.799 1.00 0.00 C ATOM 31 C ALA A 3 0.940 -2.231 1.970 1.00 0.00 C ATOM 32 O ALA A 3 1.384 -2.489 3.089 1.00 0.00 O ATOM 33 CB ALA A 3 -0.602 -0.538 2.937 1.00 0.00 C ATOM 0 H ALA A 3 -1.638 -2.993 2.693 1.00 0.00 H new ATOM 0 HA ALA A 3 -0.434 -1.015 0.845 1.00 0.00 H new ATOM 0 HB1 ALA A 3 0.209 0.190 2.922 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -1.554 -0.023 2.810 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -0.599 -1.065 3.891 1.00 0.00 H new ATOM 39 N SER A 4 1.587 -2.531 0.846 1.00 0.00 N ATOM 40 CA SER A 4 2.884 -3.197 0.882 1.00 0.00 C ATOM 41 C SER A 4 3.992 -2.196 1.167 1.00 0.00 C ATOM 42 O SER A 4 4.051 -1.120 0.571 1.00 0.00 O ATOM 43 CB SER A 4 3.169 -3.894 -0.449 1.00 0.00 C ATOM 44 OG SER A 4 2.054 -4.698 -0.809 1.00 0.00 O ATOM 0 H SER A 4 1.238 -2.326 -0.090 1.00 0.00 H new ATOM 0 HA SER A 4 2.855 -3.940 1.679 1.00 0.00 H new ATOM 0 HB2 SER A 4 3.363 -3.154 -1.225 1.00 0.00 H new ATOM 0 HB3 SER A 4 4.064 -4.511 -0.365 1.00 0.00 H new ATOM 0 HG SER A 4 2.234 -5.144 -1.663 1.00 0.00 H new ATOM 50 N TRP A 5 4.865 -2.565 2.097 1.00 0.00 N ATOM 51 CA TRP A 5 5.971 -1.699 2.475 1.00 0.00 C ATOM 52 C TRP A 5 7.317 -2.365 2.207 1.00 0.00 C ATOM 53 O TRP A 5 7.396 -3.551 1.887 1.00 0.00 O ATOM 54 CB TRP A 5 5.882 -1.346 3.962 1.00 0.00 C ATOM 55 CG TRP A 5 6.332 0.059 4.152 1.00 0.00 C ATOM 56 CD1 TRP A 5 5.671 1.142 3.703 1.00 0.00 C ATOM 57 CD2 TRP A 5 7.529 0.547 4.814 1.00 0.00 C ATOM 58 NE1 TRP A 5 6.386 2.277 4.051 1.00 0.00 N ATOM 59 CE2 TRP A 5 7.542 1.959 4.740 1.00 0.00 C ATOM 60 CE3 TRP A 5 8.591 -0.095 5.466 1.00 0.00 C ATOM 61 CZ2 TRP A 5 8.582 2.708 5.298 1.00 0.00 C ATOM 62 CZ3 TRP A 5 9.637 0.651 6.028 1.00 0.00 C ATOM 63 CH2 TRP A 5 9.632 2.051 5.944 1.00 0.00 C ATOM 0 H TRP A 5 4.828 -3.452 2.599 1.00 0.00 H new ATOM 0 HA TRP A 5 5.899 -0.795 1.870 1.00 0.00 H new ATOM 0 HB2 TRP A 5 4.858 -1.465 4.317 1.00 0.00 H new ATOM 0 HB3 TRP A 5 6.503 -2.023 4.548 1.00 0.00 H new ATOM 0 HD1 TRP A 5 4.737 1.129 3.161 1.00 0.00 H new ATOM 0 HE1 TRP A 5 6.096 3.229 3.827 1.00 0.00 H new ATOM 0 HE3 TRP A 5 8.604 -1.173 5.536 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 8.574 3.786 5.230 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 10.450 0.145 6.528 1.00 0.00 H new ATOM 0 HH2 TRP A 5 10.440 2.621 6.379 1.00 0.00 H new ATOM 74 N HIS A 6 8.372 -1.570 2.355 1.00 0.00 N ATOM 75 CA HIS A 6 9.732 -2.049 2.146 1.00 0.00 C ATOM 76 C HIS A 6 10.708 -1.108 2.847 1.00 0.00 C ATOM 77 O HIS A 6 11.382 -1.486 3.805 1.00 0.00 O ATOM 78 CB HIS A 6 10.056 -2.105 0.642 1.00 0.00 C ATOM 79 CG HIS A 6 10.458 -3.504 0.257 1.00 0.00 C ATOM 80 ND1 HIS A 6 11.384 -3.762 -0.741 1.00 0.00 N ATOM 81 CD2 HIS A 6 10.067 -4.729 0.733 1.00 0.00 C ATOM 82 CE1 HIS A 6 11.519 -5.097 -0.832 1.00 0.00 C ATOM 83 NE2 HIS A 6 10.739 -5.735 0.044 1.00 0.00 N ATOM 0 H HIS A 6 8.309 -0.587 2.620 1.00 0.00 H new ATOM 0 HA HIS A 6 9.824 -3.053 2.559 1.00 0.00 H new ATOM 0 HB2 HIS A 6 9.187 -1.794 0.062 1.00 0.00 H new ATOM 0 HB3 HIS A 6 10.861 -1.408 0.408 1.00 0.00 H new ATOM 0 HD2 HIS A 6 9.347 -4.889 1.522 1.00 0.00 H new ATOM 0 HE1 HIS A 6 12.178 -5.593 -1.529 1.00 0.00 H new ATOM 0 HE2 HIS A 6 10.654 -6.742 0.179 1.00 0.00 H new ATOM 91 N ARG A 7 10.754 0.130 2.359 1.00 0.00 N ATOM 92 CA ARG A 7 11.625 1.163 2.933 1.00 0.00 C ATOM 93 C ARG A 7 11.656 2.389 2.012 1.00 0.00 C ATOM 94 O ARG A 7 11.496 2.261 0.798 1.00 0.00 O ATOM 95 CB ARG A 7 13.063 0.652 3.127 1.00 0.00 C ATOM 96 CG ARG A 7 13.294 0.302 4.600 1.00 0.00 C ATOM 97 CD ARG A 7 14.199 -0.927 4.700 1.00 0.00 C ATOM 98 NE ARG A 7 15.461 -0.696 3.993 1.00 0.00 N ATOM 99 CZ ARG A 7 16.318 -1.692 3.720 1.00 0.00 C ATOM 100 NH1 ARG A 7 16.063 -2.927 4.080 1.00 0.00 N ATOM 101 NH2 ARG A 7 17.426 -1.426 3.086 1.00 0.00 N ATOM 0 H ARG A 7 10.198 0.446 1.565 1.00 0.00 H new ATOM 0 HA ARG A 7 11.217 1.429 3.908 1.00 0.00 H new ATOM 0 HB2 ARG A 7 13.234 -0.226 2.504 1.00 0.00 H new ATOM 0 HB3 ARG A 7 13.775 1.413 2.808 1.00 0.00 H new ATOM 0 HG2 ARG A 7 13.751 1.146 5.117 1.00 0.00 H new ATOM 0 HG3 ARG A 7 12.341 0.105 5.091 1.00 0.00 H new ATOM 0 HD2 ARG A 7 14.399 -1.154 5.747 1.00 0.00 H new ATOM 0 HD3 ARG A 7 13.692 -1.794 4.277 1.00 0.00 H new ATOM 0 HE ARG A 7 15.696 0.252 3.699 1.00 0.00 H new ATOM 0 HH11 ARG A 7 15.200 -3.145 4.577 1.00 0.00 H new ATOM 0 HH12 ARG A 7 16.728 -3.669 3.863 1.00 0.00 H new ATOM 0 HH21 ARG A 7 17.634 -0.469 2.803 1.00 0.00 H new ATOM 0 HH22 ARG A 7 18.084 -2.175 2.873 1.00 0.00 H new ATOM 115 N PRO A 8 11.864 3.594 2.571 1.00 0.00 N ATOM 116 CA PRO A 8 11.913 4.828 1.767 1.00 0.00 C ATOM 117 C PRO A 8 13.288 5.076 1.157 1.00 0.00 C ATOM 118 O PRO A 8 13.902 6.122 1.363 1.00 0.00 O ATOM 119 CB PRO A 8 11.576 5.894 2.794 1.00 0.00 C ATOM 120 CG PRO A 8 11.939 5.332 4.165 1.00 0.00 C ATOM 121 CD PRO A 8 12.061 3.811 4.022 1.00 0.00 C ATOM 0 HA PRO A 8 11.239 4.799 0.911 1.00 0.00 H new ATOM 0 HB2 PRO A 8 12.132 6.810 2.594 1.00 0.00 H new ATOM 0 HB3 PRO A 8 10.517 6.148 2.751 1.00 0.00 H new ATOM 0 HG2 PRO A 8 12.877 5.760 4.519 1.00 0.00 H new ATOM 0 HG3 PRO A 8 11.175 5.588 4.899 1.00 0.00 H new ATOM 0 HD2 PRO A 8 13.035 3.452 4.355 1.00 0.00 H new ATOM 0 HD3 PRO A 8 11.309 3.289 4.614 1.00 0.00 H new ATOM 129 N ASP A 9 13.758 4.092 0.402 1.00 0.00 N ATOM 130 CA ASP A 9 15.063 4.189 -0.248 1.00 0.00 C ATOM 131 C ASP A 9 16.168 4.378 0.789 1.00 0.00 C ATOM 132 O ASP A 9 17.102 5.156 0.595 1.00 0.00 O ATOM 133 CB ASP A 9 15.085 5.364 -1.228 1.00 0.00 C ATOM 134 CG ASP A 9 16.137 5.111 -2.302 1.00 0.00 C ATOM 135 OD1 ASP A 9 15.865 4.328 -3.197 1.00 0.00 O ATOM 136 OD2 ASP A 9 17.201 5.702 -2.212 1.00 0.00 O ATOM 0 H ASP A 9 13.260 3.220 0.224 1.00 0.00 H new ATOM 0 HA ASP A 9 15.238 3.261 -0.792 1.00 0.00 H new ATOM 0 HB2 ASP A 9 14.104 5.487 -1.687 1.00 0.00 H new ATOM 0 HB3 ASP A 9 15.307 6.290 -0.697 1.00 0.00 H new ATOM 141 N LYS A 10 16.049 3.654 1.899 1.00 0.00 N ATOM 142 CA LYS A 10 17.039 3.746 2.966 1.00 0.00 C ATOM 143 C LYS A 10 17.847 2.454 3.059 1.00 0.00 C ATOM 144 O LYS A 10 17.849 1.710 2.092 1.00 0.00 O ATOM 145 CB LYS A 10 16.352 4.003 4.308 1.00 0.00 C ATOM 146 CG LYS A 10 15.593 5.330 4.246 1.00 0.00 C ATOM 147 CD LYS A 10 16.547 6.481 4.570 1.00 0.00 C ATOM 148 CE LYS A 10 16.102 7.740 3.826 1.00 0.00 C ATOM 149 NZ LYS A 10 14.768 8.171 4.331 1.00 0.00 N ATOM 150 OXT LYS A 10 18.452 2.231 4.094 1.00 0.00 O ATOM 0 H LYS A 10 15.285 3.004 2.081 1.00 0.00 H new ATOM 0 HA LYS A 10 17.708 4.575 2.735 1.00 0.00 H new ATOM 0 HB2 LYS A 10 15.665 3.189 4.539 1.00 0.00 H new ATOM 0 HB3 LYS A 10 17.092 4.032 5.108 1.00 0.00 H new ATOM 0 HG2 LYS A 10 15.163 5.469 3.254 1.00 0.00 H new ATOM 0 HG3 LYS A 10 14.764 5.320 4.954 1.00 0.00 H new ATOM 0 HD2 LYS A 10 16.558 6.666 5.644 1.00 0.00 H new ATOM 0 HD3 LYS A 10 17.564 6.216 4.281 1.00 0.00 H new ATOM 0 HE2 LYS A 10 16.832 8.537 3.969 1.00 0.00 H new ATOM 0 HE3 LYS A 10 16.051 7.543 2.755 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 14.563 9.133 3.994 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 14.037 7.519 3.982 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 14.771 8.162 5.371 1.00 0.00 H new TER 164 LYS A 10