USER MOD reduce.3.24.130724 H: found=0, std=0, add=56, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 56 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 3 CYS SG : rot 180:sc= 0.0333 USER MOD Single : A 4 SER OG : rot 180:sc= 0.00541 USER MOD ----------------------------------------------------------------- ATOM 10 N CYS A 2 3.194 4.622 3.589 1.00 0.00 N ATOM 11 CA CYS A 2 2.392 3.493 3.117 1.00 0.00 C ATOM 12 C CYS A 2 2.058 3.655 1.630 1.00 0.00 C ATOM 13 O CYS A 2 2.421 2.805 0.826 1.00 0.00 O ATOM 14 CB CYS A 2 1.132 3.336 3.974 1.00 0.00 C ATOM 15 SG CYS A 2 0.024 1.965 3.531 1.00 0.00 S ATOM 0 HA CYS A 2 2.974 2.577 3.221 1.00 0.00 H new ATOM 0 HB2 CYS A 2 1.438 3.207 5.012 1.00 0.00 H new ATOM 0 HB3 CYS A 2 0.565 4.265 3.922 1.00 0.00 H new ATOM 20 N CYS A 3 1.457 4.778 1.229 1.00 0.00 N ATOM 21 CA CYS A 3 1.123 4.999 -0.178 1.00 0.00 C ATOM 22 C CYS A 3 2.357 4.958 -1.092 1.00 0.00 C ATOM 23 O CYS A 3 2.220 4.748 -2.298 1.00 0.00 O ATOM 24 CB CYS A 3 0.436 6.354 -0.348 1.00 0.00 C ATOM 25 SG CYS A 3 -0.948 6.674 0.772 1.00 0.00 S ATOM 0 H CYS A 3 1.194 5.541 1.853 1.00 0.00 H new ATOM 0 HA CYS A 3 0.456 4.188 -0.471 1.00 0.00 H new ATOM 0 HB2 CYS A 3 1.180 7.138 -0.211 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.076 6.433 -1.374 1.00 0.00 H new ATOM 0 HG CYS A 3 -1.440 7.852 0.528 1.00 0.00 H new ATOM 30 N SER A 4 3.547 5.210 -0.546 1.00 0.00 N ATOM 31 CA SER A 4 4.819 5.264 -1.248 1.00 0.00 C ATOM 32 C SER A 4 5.495 3.887 -1.346 1.00 0.00 C ATOM 33 O SER A 4 6.537 3.782 -1.997 1.00 0.00 O ATOM 34 CB SER A 4 5.767 6.222 -0.499 1.00 0.00 C ATOM 35 OG SER A 4 5.117 7.129 0.389 1.00 0.00 O ATOM 0 H SER A 4 3.649 5.391 0.453 1.00 0.00 H new ATOM 0 HA SER A 4 4.618 5.613 -2.261 1.00 0.00 H new ATOM 0 HB2 SER A 4 6.485 5.631 0.069 1.00 0.00 H new ATOM 0 HB3 SER A 4 6.335 6.796 -1.231 1.00 0.00 H new ATOM 0 HG SER A 4 5.786 7.698 0.824 1.00 0.00 H new ATOM 41 N ASP A 5 4.970 2.858 -0.680 1.00 0.00 N ATOM 42 CA ASP A 5 5.642 1.585 -0.430 1.00 0.00 C ATOM 43 C ASP A 5 4.973 0.484 -1.250 1.00 0.00 C ATOM 44 O ASP A 5 3.746 0.399 -1.240 1.00 0.00 O ATOM 45 CB ASP A 5 5.538 1.251 1.061 1.00 0.00 C ATOM 46 CG ASP A 5 6.075 -0.145 1.338 1.00 0.00 C ATOM 47 OD1 ASP A 5 7.306 -0.280 1.503 1.00 0.00 O ATOM 48 OD2 ASP A 5 5.279 -1.109 1.386 1.00 0.00 O ATOM 0 H ASP A 5 4.030 2.891 -0.286 1.00 0.00 H new ATOM 0 HA ASP A 5 6.691 1.659 -0.718 1.00 0.00 H new ATOM 0 HB2 ASP A 5 6.098 1.983 1.643 1.00 0.00 H new ATOM 0 HB3 ASP A 5 4.498 1.316 1.382 1.00 0.00 H new ATOM 53 N PRO A 6 5.714 -0.390 -1.950 1.00 0.00 N ATOM 54 CA PRO A 6 5.106 -1.279 -2.928 1.00 0.00 C ATOM 55 C PRO A 6 4.280 -2.400 -2.292 1.00 0.00 C ATOM 56 O PRO A 6 3.514 -3.054 -3.007 1.00 0.00 O ATOM 57 CB PRO A 6 6.270 -1.808 -3.766 1.00 0.00 C ATOM 58 CG PRO A 6 7.435 -1.814 -2.777 1.00 0.00 C ATOM 59 CD PRO A 6 7.156 -0.586 -1.910 1.00 0.00 C ATOM 0 HA PRO A 6 4.378 -0.748 -3.542 1.00 0.00 H new ATOM 0 HB2 PRO A 6 6.066 -2.806 -4.155 1.00 0.00 H new ATOM 0 HB3 PRO A 6 6.473 -1.167 -4.624 1.00 0.00 H new ATOM 0 HG2 PRO A 6 7.457 -2.729 -2.185 1.00 0.00 H new ATOM 0 HG3 PRO A 6 8.396 -1.739 -3.285 1.00 0.00 H new ATOM 0 HD2 PRO A 6 7.501 -0.743 -0.888 1.00 0.00 H new ATOM 0 HD3 PRO A 6 7.680 0.290 -2.293 1.00 0.00 H new ATOM 67 N ARG A 7 4.392 -2.628 -0.979 1.00 0.00 N ATOM 68 CA ARG A 7 3.532 -3.542 -0.233 1.00 0.00 C ATOM 69 C ARG A 7 2.367 -2.837 0.464 1.00 0.00 C ATOM 70 O ARG A 7 1.619 -3.496 1.191 1.00 0.00 O ATOM 71 CB ARG A 7 4.375 -4.389 0.728 1.00 0.00 C ATOM 72 CG ARG A 7 3.982 -5.880 0.677 1.00 0.00 C ATOM 73 CD ARG A 7 3.664 -6.470 2.048 1.00 0.00 C ATOM 74 NE ARG A 7 2.456 -5.871 2.635 1.00 0.00 N ATOM 75 CZ ARG A 7 2.049 -6.077 3.889 1.00 0.00 C ATOM 76 NH1 ARG A 7 2.704 -6.915 4.686 1.00 0.00 N ATOM 77 NH2 ARG A 7 0.976 -5.448 4.350 1.00 0.00 N ATOM 0 H ARG A 7 5.096 -2.173 -0.398 1.00 0.00 H new ATOM 0 HA ARG A 7 3.059 -4.213 -0.950 1.00 0.00 H new ATOM 0 HB2 ARG A 7 5.430 -4.283 0.475 1.00 0.00 H new ATOM 0 HB3 ARG A 7 4.252 -4.016 1.745 1.00 0.00 H new ATOM 0 HG2 ARG A 7 3.114 -5.997 0.029 1.00 0.00 H new ATOM 0 HG3 ARG A 7 4.796 -6.447 0.225 1.00 0.00 H new ATOM 0 HD2 ARG A 7 3.528 -7.548 1.957 1.00 0.00 H new ATOM 0 HD3 ARG A 7 4.510 -6.311 2.717 1.00 0.00 H new ATOM 0 HE ARG A 7 1.893 -5.258 2.045 1.00 0.00 H new ATOM 0 HH11 ARG A 7 3.527 -7.409 4.341 1.00 0.00 H new ATOM 0 HH12 ARG A 7 2.384 -7.064 5.643 1.00 0.00 H new ATOM 0 HH21 ARG A 7 0.462 -4.807 3.746 1.00 0.00 H new ATOM 0 HH22 ARG A 7 0.665 -5.606 5.309 1.00 0.00 H new ATOM 91 N CYS A 8 2.233 -1.518 0.300 1.00 0.00 N ATOM 92 CA CYS A 8 1.270 -0.674 1.003 1.00 0.00 C ATOM 93 C CYS A 8 0.606 0.383 0.115 1.00 0.00 C ATOM 94 O CYS A 8 -0.151 1.230 0.583 1.00 0.00 O ATOM 95 CB CYS A 8 1.975 -0.093 2.244 1.00 0.00 C ATOM 96 SG CYS A 8 1.036 0.206 3.769 1.00 0.00 S ATOM 0 H CYS A 8 2.815 -0.991 -0.351 1.00 0.00 H new ATOM 0 HA CYS A 8 0.422 -1.281 1.320 1.00 0.00 H new ATOM 0 HB2 CYS A 8 2.795 -0.766 2.495 1.00 0.00 H new ATOM 0 HB3 CYS A 8 2.422 0.856 1.948 1.00 0.00 H new ATOM 101 N ALA A 9 0.833 0.281 -1.184 1.00 0.00 N ATOM 102 CA ALA A 9 0.369 1.228 -2.199 1.00 0.00 C ATOM 103 C ALA A 9 -1.031 0.912 -2.708 1.00 0.00 C ATOM 104 O ALA A 9 -1.592 1.710 -3.456 1.00 0.00 O ATOM 105 CB ALA A 9 1.353 1.287 -3.367 1.00 0.00 C ATOM 0 H ALA A 9 1.366 -0.492 -1.582 1.00 0.00 H new ATOM 0 HA ALA A 9 0.319 2.203 -1.715 1.00 0.00 H new ATOM 0 HB1 ALA A 9 0.992 1.996 -4.112 1.00 0.00 H new ATOM 0 HB2 ALA A 9 2.329 1.608 -3.004 1.00 0.00 H new ATOM 0 HB3 ALA A 9 1.441 0.299 -3.819 1.00 0.00 H new ATOM 111 N TRP A 10 -1.631 -0.206 -2.296 1.00 0.00 N ATOM 112 CA TRP A 10 -3.052 -0.382 -2.416 1.00 0.00 C ATOM 113 C TRP A 10 -3.765 0.745 -1.676 1.00 0.00 C ATOM 114 O TRP A 10 -3.184 1.384 -0.795 1.00 0.00 O ATOM 115 CB TRP A 10 -3.402 -1.759 -1.856 1.00 0.00 C ATOM 116 CG TRP A 10 -3.646 -1.920 -0.383 1.00 0.00 C ATOM 117 CD1 TRP A 10 -2.962 -1.349 0.638 1.00 0.00 C ATOM 118 CD2 TRP A 10 -4.665 -2.748 0.247 1.00 0.00 C ATOM 119 NE1 TRP A 10 -3.483 -1.781 1.843 1.00 0.00 N ATOM 120 CE2 TRP A 10 -4.496 -2.692 1.659 1.00 0.00 C ATOM 121 CE3 TRP A 10 -5.706 -3.565 -0.241 1.00 0.00 C ATOM 122 CZ2 TRP A 10 -5.276 -3.460 2.536 1.00 0.00 C ATOM 123 CZ3 TRP A 10 -6.495 -4.338 0.628 1.00 0.00 C ATOM 124 CH2 TRP A 10 -6.264 -4.309 2.015 1.00 0.00 C ATOM 0 H TRP A 10 -1.141 -0.996 -1.877 1.00 0.00 H new ATOM 0 HA TRP A 10 -3.377 -0.337 -3.456 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -4.296 -2.104 -2.374 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -2.594 -2.437 -2.129 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -2.136 -0.662 0.527 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -3.156 -1.463 2.756 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -5.901 -3.597 -1.303 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -5.118 -3.398 3.603 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -7.284 -4.958 0.228 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -6.844 -4.937 2.675 1.00 0.00 H new