USER MOD reduce.3.24.130724 H: found=0, std=0, add=42, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 42 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 4 SER OG : rot -13:sc= 0.653 USER MOD Single : A 6 HIS : no HD1:sc= -0.374 X(o=-0.37,f=0.062) USER MOD ----------------------------------------------------------------- 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 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 3.805 -4.234 -1.560 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