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 -17:sc= 0.452 USER MOD Single : A 6 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 39 N SER A 4 2.416 -3.533 0.178 1.00 0.00 N ATOM 40 CA SER A 4 3.619 -4.007 0.855 1.00 0.00 C ATOM 41 C SER A 4 4.548 -2.840 1.164 1.00 0.00 C ATOM 42 O SER A 4 4.668 -1.895 0.384 1.00 0.00 O ATOM 43 CB SER A 4 4.363 -5.017 -0.018 1.00 0.00 C ATOM 44 OG SER A 4 4.318 -4.590 -1.374 1.00 0.00 O ATOM 0 HA SER A 4 3.315 -4.487 1.785 1.00 0.00 H new ATOM 0 HB2 SER A 4 5.398 -5.108 0.312 1.00 0.00 H new ATOM 0 HB3 SER A 4 3.909 -6.003 0.080 1.00 0.00 H new ATOM 0 HG SER A 4 3.613 -3.918 -1.482 1.00 0.00 H new ATOM 50 N TRP A 5 5.201 -2.918 2.317 1.00 0.00 N ATOM 51 CA TRP A 5 6.118 -1.864 2.736 1.00 0.00 C ATOM 52 C TRP A 5 7.565 -2.323 2.580 1.00 0.00 C ATOM 53 O TRP A 5 7.954 -3.389 3.058 1.00 0.00 O ATOM 54 CB TRP A 5 5.853 -1.481 4.193 1.00 0.00 C ATOM 55 CG TRP A 5 6.023 -0.004 4.360 1.00 0.00 C ATOM 56 CD1 TRP A 5 5.248 0.942 3.783 1.00 0.00 C ATOM 57 CD2 TRP A 5 7.018 0.706 5.144 1.00 0.00 C ATOM 58 NE1 TRP A 5 5.707 2.190 4.167 1.00 0.00 N ATOM 59 CE2 TRP A 5 6.798 2.094 5.009 1.00 0.00 C ATOM 60 CE3 TRP A 5 8.078 0.276 5.952 1.00 0.00 C ATOM 61 CZ2 TRP A 5 7.607 3.028 5.659 1.00 0.00 C ATOM 62 CZ3 TRP A 5 8.896 1.209 6.610 1.00 0.00 C ATOM 63 CH2 TRP A 5 8.661 2.583 6.464 1.00 0.00 C ATOM 0 H TRP A 5 5.114 -3.693 2.974 1.00 0.00 H new ATOM 0 HA TRP A 5 5.953 -0.993 2.102 1.00 0.00 H new ATOM 0 HB2 TRP A 5 4.844 -1.776 4.480 1.00 0.00 H new ATOM 0 HB3 TRP A 5 6.540 -2.013 4.851 1.00 0.00 H new ATOM 0 HD1 TRP A 5 4.409 0.755 3.130 1.00 0.00 H new ATOM 0 HE1 TRP A 5 5.291 3.071 3.866 1.00 0.00 H new ATOM 0 HE3 TRP A 5 8.268 -0.781 6.070 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 7.421 4.085 5.541 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 9.710 0.866 7.231 1.00 0.00 H new ATOM 0 HH2 TRP A 5 9.292 3.297 6.972 1.00 0.00 H new ATOM 74 N HIS A 6 8.351 -1.503 1.889 1.00 0.00 N ATOM 75 CA HIS A 6 9.760 -1.820 1.645 1.00 0.00 C ATOM 76 C HIS A 6 10.693 -0.780 2.284 1.00 0.00 C ATOM 77 O HIS A 6 11.891 -1.024 2.422 1.00 0.00 O ATOM 78 CB HIS A 6 10.025 -1.867 0.133 1.00 0.00 C ATOM 79 CG HIS A 6 10.321 -3.281 -0.296 1.00 0.00 C ATOM 80 ND1 HIS A 6 11.542 -3.889 -0.046 1.00 0.00 N ATOM 81 CD2 HIS A 6 9.564 -4.217 -0.956 1.00 0.00 C ATOM 82 CE1 HIS A 6 11.485 -5.136 -0.550 1.00 0.00 C ATOM 83 NE2 HIS A 6 10.301 -5.387 -1.116 1.00 0.00 N ATOM 0 H HIS A 6 8.041 -0.618 1.489 1.00 0.00 H new ATOM 0 HA HIS A 6 9.965 -2.790 2.097 1.00 0.00 H new ATOM 0 HB2 HIS A 6 9.158 -1.488 -0.408 1.00 0.00 H new ATOM 0 HB3 HIS A 6 10.865 -1.219 -0.117 1.00 0.00 H new ATOM 0 HD2 HIS A 6 8.551 -4.068 -1.299 1.00 0.00 H new ATOM 0 HE1 HIS A 6 12.297 -5.847 -0.503 1.00 0.00 H new ATOM 0 HE2 HIS A 6 10.001 -6.251 -1.568 1.00 0.00 H new ATOM 91 N ARG A 7 10.131 0.381 2.655 1.00 0.00 N ATOM 92 CA ARG A 7 10.899 1.481 3.270 1.00 0.00 C ATOM 93 C ARG A 7 11.553 2.338 2.184 1.00 0.00 C ATOM 94 O ARG A 7 11.968 1.817 1.150 1.00 0.00 O ATOM 95 CB ARG A 7 12.005 0.990 4.221 1.00 0.00 C ATOM 96 CG ARG A 7 11.456 -0.080 5.168 1.00 0.00 C ATOM 97 CD ARG A 7 12.493 -1.193 5.360 1.00 0.00 C ATOM 98 NE ARG A 7 11.944 -2.485 4.944 1.00 0.00 N ATOM 99 CZ ARG A 7 12.491 -3.648 5.327 1.00 0.00 C ATOM 100 NH1 ARG A 7 13.555 -3.681 6.095 1.00 0.00 N ATOM 101 NH2 ARG A 7 11.956 -4.770 4.927 1.00 0.00 N ATOM 0 H ARG A 7 9.138 0.585 2.539 1.00 0.00 H new ATOM 0 HA ARG A 7 10.182 2.059 3.853 1.00 0.00 H new ATOM 0 HB2 ARG A 7 12.836 0.583 3.644 1.00 0.00 H new ATOM 0 HB3 ARG A 7 12.397 1.828 4.797 1.00 0.00 H new ATOM 0 HG2 ARG A 7 11.208 0.367 6.131 1.00 0.00 H new ATOM 0 HG3 ARG A 7 10.534 -0.497 4.763 1.00 0.00 H new ATOM 0 HD2 ARG A 7 13.388 -0.968 4.780 1.00 0.00 H new ATOM 0 HD3 ARG A 7 12.795 -1.240 6.406 1.00 0.00 H new ATOM 0 HE ARG A 7 11.119 -2.501 4.344 1.00 0.00 H new ATOM 0 HH11 ARG A 7 13.982 -2.811 6.412 1.00 0.00 H new ATOM 0 HH12 ARG A 7 13.955 -4.577 6.374 1.00 0.00 H new ATOM 0 HH21 ARG A 7 11.130 -4.756 4.329 1.00 0.00 H new ATOM 0 HH22 ARG A 7 12.364 -5.660 5.213 1.00 0.00 H new ATOM 115 N PRO A 8 11.671 3.662 2.401 1.00 0.00 N ATOM 116 CA PRO A 8 12.301 4.558 1.415 1.00 0.00 C ATOM 117 C PRO A 8 13.822 4.614 1.548 1.00 0.00 C ATOM 118 O PRO A 8 14.420 5.689 1.574 1.00 0.00 O ATOM 119 CB PRO A 8 11.689 5.902 1.767 1.00 0.00 C ATOM 120 CG PRO A 8 11.262 5.833 3.231 1.00 0.00 C ATOM 121 CD PRO A 8 11.183 4.353 3.618 1.00 0.00 C ATOM 0 HA PRO A 8 12.130 4.232 0.389 1.00 0.00 H new ATOM 0 HB2 PRO A 8 12.410 6.705 1.614 1.00 0.00 H new ATOM 0 HB3 PRO A 8 10.833 6.115 1.126 1.00 0.00 H new ATOM 0 HG2 PRO A 8 11.978 6.357 3.864 1.00 0.00 H new ATOM 0 HG3 PRO A 8 10.296 6.318 3.372 1.00 0.00 H new ATOM 0 HD2 PRO A 8 11.804 4.129 4.485 1.00 0.00 H new ATOM 0 HD3 PRO A 8 10.165 4.056 3.870 1.00 0.00 H new