USER MOD reduce.3.24.130724 H: found=0, std=0, add=81, rem=0, adj=1 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0.0816 USER MOD Single : A 6 HIS : no HD1:sc= -0.374 X(o=-0.37,f=0.062) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 2.764 6.085 -1.700 1.00 0.00 N ATOM 2 CA LEU A 1 2.493 5.870 -3.151 1.00 0.00 C ATOM 3 C LEU A 1 1.474 4.746 -3.316 1.00 0.00 C ATOM 4 O LEU A 1 0.401 4.942 -3.886 1.00 0.00 O ATOM 5 CB LEU A 1 3.794 5.490 -3.862 1.00 0.00 C ATOM 6 CG LEU A 1 3.792 6.071 -5.277 1.00 0.00 C ATOM 7 CD1 LEU A 1 4.407 7.473 -5.255 1.00 0.00 C ATOM 8 CD2 LEU A 1 4.617 5.169 -6.199 1.00 0.00 C ATOM 0 H1 LEU A 1 3.458 6.851 -1.586 1.00 0.00 H new ATOM 0 H2 LEU A 1 1.880 6.344 -1.216 1.00 0.00 H new ATOM 0 H3 LEU A 1 3.142 5.210 -1.284 1.00 0.00 H new ATOM 0 HA LEU A 1 2.096 6.787 -3.587 1.00 0.00 H new ATOM 0 HB2 LEU A 1 4.650 5.869 -3.303 1.00 0.00 H new ATOM 0 HB3 LEU A 1 3.895 4.405 -3.903 1.00 0.00 H new ATOM 0 HG LEU A 1 2.767 6.129 -5.644 1.00 0.00 H new ATOM 0 HD11 LEU A 1 4.406 7.887 -6.263 1.00 0.00 H new ATOM 0 HD12 LEU A 1 3.822 8.117 -4.598 1.00 0.00 H new ATOM 0 HD13 LEU A 1 5.432 7.415 -4.888 1.00 0.00 H new ATOM 0 HD21 LEU A 1 4.616 5.582 -7.208 1.00 0.00 H new ATOM 0 HD22 LEU A 1 5.641 5.112 -5.831 1.00 0.00 H new ATOM 0 HD23 LEU A 1 4.181 4.170 -6.216 1.00 0.00 H new ATOM 22 N GLY A 2 1.823 3.567 -2.809 1.00 0.00 N ATOM 23 CA GLY A 2 0.933 2.415 -2.905 1.00 0.00 C ATOM 24 C GLY A 2 1.705 1.118 -2.689 1.00 0.00 C ATOM 25 O GLY A 2 2.867 1.131 -2.286 1.00 0.00 O ATOM 0 H GLY A 2 2.706 3.385 -2.332 1.00 0.00 H new ATOM 0 HA2 GLY A 2 0.139 2.500 -2.163 1.00 0.00 H new ATOM 0 HA3 GLY A 2 0.454 2.400 -3.884 1.00 0.00 H new ATOM 29 N ALA A 3 1.044 -0.006 -2.964 1.00 0.00 N ATOM 30 CA ALA A 3 1.676 -1.315 -2.797 1.00 0.00 C ATOM 31 C ALA A 3 2.075 -1.528 -1.337 1.00 0.00 C ATOM 32 O ALA A 3 1.644 -0.793 -0.449 1.00 0.00 O ATOM 33 CB ALA A 3 2.922 -1.422 -3.682 1.00 0.00 C ATOM 0 H ALA A 3 0.081 -0.038 -3.300 1.00 0.00 H new ATOM 0 HA ALA A 3 0.958 -2.081 -3.091 1.00 0.00 H new ATOM 0 HB1 ALA A 3 3.381 -2.401 -3.547 1.00 0.00 H new ATOM 0 HB2 ALA A 3 2.638 -1.295 -4.727 1.00 0.00 H new ATOM 0 HB3 ALA A 3 3.634 -0.646 -3.403 1.00 0.00 H new ATOM 39 N SER A 4 2.914 -2.535 -1.100 1.00 0.00 N ATOM 40 CA SER A 4 3.373 -2.827 0.245 1.00 0.00 C ATOM 41 C SER A 4 4.636 -2.039 0.529 1.00 0.00 C ATOM 42 O SER A 4 5.260 -1.482 -0.374 1.00 0.00 O ATOM 43 CB SER A 4 3.661 -4.320 0.410 1.00 0.00 C ATOM 44 OG SER A 4 4.024 -4.871 -0.848 1.00 0.00 O ATOM 0 H SER A 4 3.284 -3.155 -1.820 1.00 0.00 H new ATOM 0 HA SER A 4 2.589 -2.544 0.947 1.00 0.00 H new ATOM 0 HB2 SER A 4 4.465 -4.469 1.131 1.00 0.00 H new ATOM 0 HB3 SER A 4 2.782 -4.830 0.803 1.00 0.00 H new ATOM 0 HG SER A 4 4.211 -5.827 -0.745 1.00 0.00 H new ATOM 50 N TRP A 5 4.989 -1.980 1.797 1.00 0.00 N ATOM 51 CA TRP A 5 6.162 -1.236 2.208 1.00 0.00 C ATOM 52 C TRP A 5 7.363 -2.146 2.421 1.00 0.00 C ATOM 53 O TRP A 5 7.233 -3.349 2.645 1.00 0.00 O ATOM 54 CB TRP A 5 5.871 -0.497 3.505 1.00 0.00 C ATOM 55 CG TRP A 5 6.705 0.731 3.558 1.00 0.00 C ATOM 56 CD1 TRP A 5 6.479 1.842 2.831 1.00 0.00 C ATOM 57 CD2 TRP A 5 7.897 0.985 4.347 1.00 0.00 C ATOM 58 NE1 TRP A 5 7.460 2.775 3.127 1.00 0.00 N ATOM 59 CE2 TRP A 5 8.358 2.290 4.060 1.00 0.00 C ATOM 60 CE3 TRP A 5 8.612 0.215 5.278 1.00 0.00 C ATOM 61 CZ2 TRP A 5 9.497 2.812 4.677 1.00 0.00 C ATOM 62 CZ3 TRP A 5 9.753 0.736 5.900 1.00 0.00 C ATOM 63 CH2 TRP A 5 10.197 2.032 5.601 1.00 0.00 C ATOM 0 H TRP A 5 4.484 -2.436 2.557 1.00 0.00 H new ATOM 0 HA TRP A 5 6.400 -0.532 1.410 1.00 0.00 H new ATOM 0 HB2 TRP A 5 4.814 -0.237 3.562 1.00 0.00 H new ATOM 0 HB3 TRP A 5 6.088 -1.137 4.360 1.00 0.00 H new ATOM 0 HD1 TRP A 5 5.667 1.983 2.133 1.00 0.00 H new ATOM 0 HE1 TRP A 5 7.513 3.704 2.709 1.00 0.00 H new ATOM 0 HE3 TRP A 5 8.280 -0.785 5.516 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 9.834 3.811 4.442 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 10.295 0.135 6.615 1.00 0.00 H new ATOM 0 HH2 TRP A 5 11.079 2.427 6.084 1.00 0.00 H new ATOM 74 N HIS A 6 8.540 -1.533 2.353 1.00 0.00 N ATOM 75 CA HIS A 6 9.796 -2.246 2.541 1.00 0.00 C ATOM 76 C HIS A 6 10.868 -1.264 3.011 1.00 0.00 C ATOM 77 O HIS A 6 11.597 -1.522 3.969 1.00 0.00 O ATOM 78 CB HIS A 6 10.238 -2.901 1.223 1.00 0.00 C ATOM 79 CG HIS A 6 10.196 -4.400 1.354 1.00 0.00 C ATOM 80 ND1 HIS A 6 11.347 -5.171 1.409 1.00 0.00 N ATOM 81 CD2 HIS A 6 9.149 -5.283 1.443 1.00 0.00 C ATOM 82 CE1 HIS A 6 10.968 -6.458 1.526 1.00 0.00 C ATOM 83 NE2 HIS A 6 9.638 -6.581 1.551 1.00 0.00 N ATOM 0 H HIS A 6 8.649 -0.536 2.168 1.00 0.00 H new ATOM 0 HA HIS A 6 9.656 -3.025 3.290 1.00 0.00 H new ATOM 0 HB2 HIS A 6 9.585 -2.580 0.411 1.00 0.00 H new ATOM 0 HB3 HIS A 6 11.247 -2.578 0.967 1.00 0.00 H new ATOM 0 HD2 HIS A 6 8.104 -5.011 1.431 1.00 0.00 H new ATOM 0 HE1 HIS A 6 11.655 -7.289 1.592 1.00 0.00 H new ATOM 0 HE2 HIS A 6 9.097 -7.442 1.632 1.00 0.00 H new ATOM 91 N ARG A 7 10.941 -0.130 2.322 1.00 0.00 N ATOM 92 CA ARG A 7 11.909 0.909 2.662 1.00 0.00 C ATOM 93 C ARG A 7 11.484 2.243 2.038 1.00 0.00 C ATOM 94 O ARG A 7 10.745 2.263 1.055 1.00 0.00 O ATOM 95 CB ARG A 7 13.308 0.533 2.153 1.00 0.00 C ATOM 96 CG ARG A 7 14.211 0.180 3.337 1.00 0.00 C ATOM 97 CD ARG A 7 15.536 -0.391 2.824 1.00 0.00 C ATOM 98 NE ARG A 7 16.654 0.079 3.645 1.00 0.00 N ATOM 99 CZ ARG A 7 16.918 -0.437 4.855 1.00 0.00 C ATOM 100 NH1 ARG A 7 16.180 -1.395 5.361 1.00 0.00 N ATOM 101 NH2 ARG A 7 17.929 0.022 5.539 1.00 0.00 N ATOM 0 H ARG A 7 10.343 0.094 1.526 1.00 0.00 H new ATOM 0 HA ARG A 7 11.941 1.005 3.747 1.00 0.00 H new ATOM 0 HB2 ARG A 7 13.241 -0.313 1.469 1.00 0.00 H new ATOM 0 HB3 ARG A 7 13.736 1.363 1.592 1.00 0.00 H new ATOM 0 HG2 ARG A 7 14.396 1.067 3.942 1.00 0.00 H new ATOM 0 HG3 ARG A 7 13.716 -0.547 3.980 1.00 0.00 H new ATOM 0 HD2 ARG A 7 15.499 -1.480 2.840 1.00 0.00 H new ATOM 0 HD3 ARG A 7 15.689 -0.093 1.787 1.00 0.00 H new ATOM 0 HE ARG A 7 17.252 0.823 3.285 1.00 0.00 H new ATOM 0 HH11 ARG A 7 15.388 -1.762 4.833 1.00 0.00 H new ATOM 0 HH12 ARG A 7 16.398 -1.774 6.283 1.00 0.00 H new ATOM 0 HH21 ARG A 7 18.510 0.766 5.153 1.00 0.00 H new ATOM 0 HH22 ARG A 7 18.139 -0.363 6.460 1.00 0.00 H new ATOM 115 N PRO A 8 11.943 3.375 2.597 1.00 0.00 N ATOM 116 CA PRO A 8 11.590 4.705 2.069 1.00 0.00 C ATOM 117 C PRO A 8 12.480 5.129 0.905 1.00 0.00 C ATOM 118 O PRO A 8 13.107 6.188 0.930 1.00 0.00 O ATOM 119 CB PRO A 8 11.814 5.599 3.275 1.00 0.00 C ATOM 120 CG PRO A 8 12.811 4.887 4.186 1.00 0.00 C ATOM 121 CD PRO A 8 12.832 3.410 3.780 1.00 0.00 C ATOM 0 HA PRO A 8 10.579 4.742 1.663 1.00 0.00 H new ATOM 0 HB2 PRO A 8 12.200 6.571 2.967 1.00 0.00 H new ATOM 0 HB3 PRO A 8 10.876 5.780 3.799 1.00 0.00 H new ATOM 0 HG2 PRO A 8 13.803 5.326 4.086 1.00 0.00 H new ATOM 0 HG3 PRO A 8 12.519 4.993 5.231 1.00 0.00 H new ATOM 0 HD2 PRO A 8 13.840 3.073 3.537 1.00 0.00 H new ATOM 0 HD3 PRO A 8 12.465 2.767 4.580 1.00 0.00 H new ATOM 129 N ASP A 9 12.522 4.282 -0.113 1.00 0.00 N ATOM 130 CA ASP A 9 13.332 4.561 -1.294 1.00 0.00 C ATOM 131 C ASP A 9 12.478 5.198 -2.386 1.00 0.00 C ATOM 132 O ASP A 9 11.935 4.511 -3.251 1.00 0.00 O ATOM 133 CB ASP A 9 13.954 3.271 -1.834 1.00 0.00 C ATOM 134 CG ASP A 9 14.997 3.611 -2.893 1.00 0.00 C ATOM 135 OD1 ASP A 9 14.606 3.889 -4.014 1.00 0.00 O ATOM 136 OD2 ASP A 9 16.173 3.588 -2.567 1.00 0.00 O ATOM 0 H ASP A 9 12.009 3.401 -0.147 1.00 0.00 H new ATOM 0 HA ASP A 9 14.125 5.251 -1.004 1.00 0.00 H new ATOM 0 HB2 ASP A 9 14.415 2.710 -1.021 1.00 0.00 H new ATOM 0 HB3 ASP A 9 13.180 2.634 -2.262 1.00 0.00 H new ATOM 141 N LYS A 10 12.368 6.523 -2.336 1.00 0.00 N ATOM 142 CA LYS A 10 11.578 7.249 -3.327 1.00 0.00 C ATOM 143 C LYS A 10 12.373 7.419 -4.618 1.00 0.00 C ATOM 144 O LYS A 10 11.809 7.176 -5.673 1.00 0.00 O ATOM 145 CB LYS A 10 11.190 8.631 -2.793 1.00 0.00 C ATOM 146 CG LYS A 10 9.822 8.550 -2.111 1.00 0.00 C ATOM 147 CD LYS A 10 9.773 9.541 -0.946 1.00 0.00 C ATOM 148 CE LYS A 10 9.828 10.970 -1.488 1.00 0.00 C ATOM 149 NZ LYS A 10 9.735 11.935 -0.356 1.00 0.00 N ATOM 150 OXT LYS A 10 13.532 7.788 -4.533 1.00 0.00 O ATOM 0 H LYS A 10 12.810 7.110 -1.629 1.00 0.00 H new ATOM 0 HA LYS A 10 10.675 6.672 -3.529 1.00 0.00 H new ATOM 0 HB2 LYS A 10 11.941 8.983 -2.085 1.00 0.00 H new ATOM 0 HB3 LYS A 10 11.159 9.352 -3.610 1.00 0.00 H new ATOM 0 HG2 LYS A 10 9.033 8.776 -2.828 1.00 0.00 H new ATOM 0 HG3 LYS A 10 9.644 7.538 -1.749 1.00 0.00 H new ATOM 0 HD2 LYS A 10 8.860 9.395 -0.369 1.00 0.00 H new ATOM 0 HD3 LYS A 10 10.609 9.365 -0.270 1.00 0.00 H new ATOM 0 HE2 LYS A 10 10.756 11.126 -2.038 1.00 0.00 H new ATOM 0 HE3 LYS A 10 9.010 11.136 -2.189 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 9.772 12.907 -0.724 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 8.838 11.791 0.150 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 10.530 11.782 0.297 1.00 0.00 H new TER 164 LYS A 10