USER MOD reduce.3.24.130724 H: found=0, std=0, add=78, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 77 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 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 7.538 15.170 3.409 1.00 0.00 N ATOM 2 CA GLY A 1 6.392 15.522 2.527 1.00 0.00 C ATOM 3 C GLY A 1 6.217 14.611 1.305 1.00 0.00 C ATOM 4 O GLY A 1 5.364 13.718 1.317 1.00 0.00 O ATOM 0 H1 GLY A 1 7.580 15.836 4.206 1.00 0.00 H new ATOM 0 H2 GLY A 1 7.413 14.203 3.772 1.00 0.00 H new ATOM 0 H3 GLY A 1 8.423 15.224 2.866 1.00 0.00 H new ATOM 0 HA2 GLY A 1 5.476 15.495 3.117 1.00 0.00 H new ATOM 0 HA3 GLY A 1 6.519 16.548 2.182 1.00 0.00 H new ATOM 9 N CYS A 2 6.997 14.849 0.246 1.00 0.00 N ATOM 10 CA CYS A 2 7.056 13.950 -0.940 1.00 0.00 C ATOM 11 C CYS A 2 8.418 13.180 -0.992 1.00 0.00 C ATOM 12 O CYS A 2 8.477 12.047 -0.508 1.00 0.00 O ATOM 13 CB CYS A 2 6.651 14.764 -2.185 1.00 0.00 C ATOM 14 SG CYS A 2 6.808 13.732 -3.653 1.00 0.00 S ATOM 0 H CYS A 2 7.607 15.663 0.174 1.00 0.00 H new ATOM 0 HA CYS A 2 6.333 13.136 -0.883 1.00 0.00 H new ATOM 0 HB2 CYS A 2 5.625 15.117 -2.084 1.00 0.00 H new ATOM 0 HB3 CYS A 2 7.284 15.646 -2.278 1.00 0.00 H new ATOM 19 N CYS A 3 9.510 13.760 -1.528 1.00 0.00 N ATOM 20 CA CYS A 3 10.860 13.147 -1.449 1.00 0.00 C ATOM 21 C CYS A 3 11.652 13.647 -0.195 1.00 0.00 C ATOM 22 O CYS A 3 11.744 12.909 0.791 1.00 0.00 O ATOM 23 CB CYS A 3 11.547 13.328 -2.820 1.00 0.00 C ATOM 24 SG CYS A 3 13.147 12.503 -2.800 1.00 0.00 S ATOM 0 H CYS A 3 9.488 14.652 -2.021 1.00 0.00 H new ATOM 0 HA CYS A 3 10.807 12.073 -1.272 1.00 0.00 H new ATOM 0 HB2 CYS A 3 10.921 12.913 -3.610 1.00 0.00 H new ATOM 0 HB3 CYS A 3 11.675 14.388 -3.038 1.00 0.00 H new ATOM 29 N SER A 4 12.236 14.865 -0.211 1.00 0.00 N ATOM 30 CA SER A 4 13.131 15.385 0.875 1.00 0.00 C ATOM 31 C SER A 4 14.315 14.418 1.251 1.00 0.00 C ATOM 32 O SER A 4 14.269 13.699 2.254 1.00 0.00 O ATOM 33 CB SER A 4 12.268 15.868 2.069 1.00 0.00 C ATOM 34 OG SER A 4 13.042 16.628 2.996 1.00 0.00 O ATOM 0 H SER A 4 12.106 15.527 -0.976 1.00 0.00 H new ATOM 0 HA SER A 4 13.668 16.254 0.494 1.00 0.00 H new ATOM 0 HB2 SER A 4 11.441 16.474 1.700 1.00 0.00 H new ATOM 0 HB3 SER A 4 11.832 15.008 2.576 1.00 0.00 H new ATOM 0 HG SER A 4 12.471 16.920 3.737 1.00 0.00 H new ATOM 40 N ASP A 5 15.324 14.320 0.372 1.00 0.00 N ATOM 41 CA ASP A 5 16.263 13.158 0.321 1.00 0.00 C ATOM 42 C ASP A 5 17.691 13.577 -0.197 1.00 0.00 C ATOM 43 O ASP A 5 17.785 14.521 -0.991 1.00 0.00 O ATOM 44 CB ASP A 5 15.609 12.094 -0.614 1.00 0.00 C ATOM 45 CG ASP A 5 16.202 10.690 -0.503 1.00 0.00 C ATOM 46 OD1 ASP A 5 17.207 10.336 -1.109 1.00 0.00 O ATOM 47 OD2 ASP A 5 15.528 9.885 0.363 1.00 0.00 O ATOM 0 H ASP A 5 15.523 15.035 -0.327 1.00 0.00 H new ATOM 0 HA ASP A 5 16.421 12.754 1.321 1.00 0.00 H new ATOM 0 HB2 ASP A 5 14.543 12.041 -0.391 1.00 0.00 H new ATOM 0 HB3 ASP A 5 15.702 12.432 -1.646 1.00 0.00 H new ATOM 53 N PRO A 6 18.813 12.857 0.090 1.00 0.00 N ATOM 54 CA PRO A 6 20.067 12.941 -0.720 1.00 0.00 C ATOM 55 C PRO A 6 19.968 12.894 -2.283 1.00 0.00 C ATOM 56 O PRO A 6 20.542 13.770 -2.931 1.00 0.00 O ATOM 57 CB PRO A 6 20.937 11.841 -0.092 1.00 0.00 C ATOM 58 CG PRO A 6 20.451 11.781 1.357 1.00 0.00 C ATOM 59 CD PRO A 6 18.941 11.955 1.253 1.00 0.00 C ATOM 0 HA PRO A 6 20.487 13.945 -0.661 1.00 0.00 H new ATOM 0 HB2 PRO A 6 20.803 10.886 -0.599 1.00 0.00 H new ATOM 0 HB3 PRO A 6 21.997 12.087 -0.149 1.00 0.00 H new ATOM 0 HG2 PRO A 6 20.711 10.832 1.825 1.00 0.00 H new ATOM 0 HG3 PRO A 6 20.902 12.568 1.961 1.00 0.00 H new ATOM 0 HD2 PRO A 6 18.431 11.005 1.090 1.00 0.00 H new ATOM 0 HD3 PRO A 6 18.518 12.393 2.157 1.00 0.00 H new ATOM 67 N ARG A 7 19.192 11.989 -2.909 1.00 0.00 N ATOM 68 CA ARG A 7 18.849 12.095 -4.373 1.00 0.00 C ATOM 69 C ARG A 7 17.907 13.276 -4.851 1.00 0.00 C ATOM 70 O ARG A 7 17.658 13.415 -6.052 1.00 0.00 O ATOM 71 CB ARG A 7 18.367 10.699 -4.870 1.00 0.00 C ATOM 72 CG ARG A 7 16.904 10.307 -4.544 1.00 0.00 C ATOM 73 CD ARG A 7 16.542 8.884 -5.001 1.00 0.00 C ATOM 74 NE ARG A 7 15.147 8.560 -4.594 1.00 0.00 N ATOM 75 CZ ARG A 7 14.778 8.083 -3.411 1.00 0.00 C ATOM 76 NH1 ARG A 7 15.598 7.798 -2.452 1.00 0.00 N ATOM 77 NH2 ARG A 7 13.525 7.879 -3.215 1.00 0.00 N ATOM 0 H ARG A 7 18.785 11.177 -2.444 1.00 0.00 H new ATOM 0 HA ARG A 7 19.778 12.399 -4.855 1.00 0.00 H new ATOM 0 HB2 ARG A 7 18.496 10.661 -5.952 1.00 0.00 H new ATOM 0 HB3 ARG A 7 19.025 9.941 -4.444 1.00 0.00 H new ATOM 0 HG2 ARG A 7 16.744 10.388 -3.469 1.00 0.00 H new ATOM 0 HG3 ARG A 7 16.229 11.018 -5.021 1.00 0.00 H new ATOM 0 HD2 ARG A 7 16.642 8.804 -6.083 1.00 0.00 H new ATOM 0 HD3 ARG A 7 17.234 8.165 -4.563 1.00 0.00 H new ATOM 0 HE ARG A 7 14.412 8.718 -5.283 1.00 0.00 H new ATOM 0 HH11 ARG A 7 16.600 7.937 -2.580 1.00 0.00 H new ATOM 0 HH12 ARG A 7 15.242 7.434 -1.568 1.00 0.00 H new ATOM 0 HH21 ARG A 7 12.853 8.083 -3.955 1.00 0.00 H new ATOM 0 HH22 ARG A 7 13.202 7.513 -2.319 1.00 0.00 H new ATOM 90 N CYS A 8 17.371 14.098 -3.932 1.00 0.00 N ATOM 91 CA CYS A 8 16.406 15.182 -4.228 1.00 0.00 C ATOM 92 C CYS A 8 16.933 16.580 -3.755 1.00 0.00 C ATOM 93 O CYS A 8 16.871 16.907 -2.566 1.00 0.00 O ATOM 94 CB CYS A 8 15.108 14.781 -3.488 1.00 0.00 C ATOM 95 SG CYS A 8 14.358 13.293 -4.173 1.00 0.00 S ATOM 0 H CYS A 8 17.599 14.029 -2.940 1.00 0.00 H new ATOM 0 HA CYS A 8 16.243 15.290 -5.300 1.00 0.00 H new ATOM 0 HB2 CYS A 8 15.330 14.620 -2.433 1.00 0.00 H new ATOM 0 HB3 CYS A 8 14.394 15.603 -3.542 1.00 0.00 H new ATOM 100 N ALA A 9 17.413 17.434 -4.673 1.00 0.00 N ATOM 101 CA ALA A 9 17.741 18.858 -4.368 1.00 0.00 C ATOM 102 C ALA A 9 16.463 19.764 -4.374 1.00 0.00 C ATOM 103 O ALA A 9 15.937 20.080 -3.303 1.00 0.00 O ATOM 104 CB ALA A 9 18.876 19.292 -5.317 1.00 0.00 C ATOM 0 H ALA A 9 17.588 17.171 -5.643 1.00 0.00 H new ATOM 0 HA ALA A 9 18.111 18.974 -3.349 1.00 0.00 H new ATOM 0 HB1 ALA A 9 19.139 20.331 -5.118 1.00 0.00 H new ATOM 0 HB2 ALA A 9 19.748 18.659 -5.154 1.00 0.00 H new ATOM 0 HB3 ALA A 9 18.544 19.193 -6.350 1.00 0.00 H new ATOM 110 N TRP A 10 15.907 20.092 -5.553 1.00 0.00 N ATOM 111 CA TRP A 10 14.513 20.608 -5.679 1.00 0.00 C ATOM 112 C TRP A 10 13.638 19.655 -6.561 1.00 0.00 C ATOM 113 O TRP A 10 13.120 20.037 -7.616 1.00 0.00 O ATOM 114 CB TRP A 10 14.613 22.059 -6.224 1.00 0.00 C ATOM 115 CG TRP A 10 13.495 22.970 -5.731 1.00 0.00 C ATOM 116 CD1 TRP A 10 12.328 23.366 -6.415 1.00 0.00 C ATOM 117 CD2 TRP A 10 13.499 23.675 -4.549 1.00 0.00 C ATOM 118 NE1 TRP A 10 11.598 24.321 -5.675 1.00 0.00 N ATOM 119 CE2 TRP A 10 12.359 24.510 -4.536 1.00 0.00 C ATOM 120 CE3 TRP A 10 14.423 23.689 -3.472 1.00 0.00 C ATOM 121 CZ2 TRP A 10 12.140 25.382 -3.450 1.00 0.00 C ATOM 122 CZ3 TRP A 10 14.179 24.554 -2.408 1.00 0.00 C ATOM 123 CH2 TRP A 10 13.060 25.394 -2.399 1.00 0.00 C ATOM 0 H TRP A 10 16.397 20.012 -6.444 1.00 0.00 H new ATOM 0 HA TRP A 10 14.002 20.632 -4.716 1.00 0.00 H new ATOM 0 HB2 TRP A 10 15.573 22.484 -5.931 1.00 0.00 H new ATOM 0 HB3 TRP A 10 14.595 22.032 -7.314 1.00 0.00 H new ATOM 0 HD1 TRP A 10 12.030 22.987 -7.382 1.00 0.00 H new ATOM 0 HE1 TRP A 10 10.715 24.768 -5.923 1.00 0.00 H new ATOM 0 HE3 TRP A 10 15.291 23.047 -3.477 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 11.276 26.030 -3.431 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 14.866 24.577 -1.575 1.00 0.00 H new ATOM 0 HH2 TRP A 10 12.905 26.063 -1.565 1.00 0.00 H new ATOM 134 N ARG A 11 13.468 18.397 -6.133 1.00 0.00 N ATOM 135 CA ARG A 11 12.885 17.318 -6.977 1.00 0.00 C ATOM 136 C ARG A 11 11.364 17.115 -6.713 1.00 0.00 C ATOM 137 O ARG A 11 10.565 17.410 -7.606 1.00 0.00 O ATOM 138 CB ARG A 11 13.804 16.084 -6.808 1.00 0.00 C ATOM 139 CG ARG A 11 13.366 14.808 -7.560 1.00 0.00 C ATOM 140 CD ARG A 11 14.502 13.777 -7.612 1.00 0.00 C ATOM 141 NE ARG A 11 13.973 12.506 -8.158 1.00 0.00 N ATOM 142 CZ ARG A 11 14.660 11.374 -8.244 1.00 0.00 C ATOM 143 NH1 ARG A 11 15.901 11.234 -7.892 1.00 0.00 N ATOM 144 NH2 ARG A 11 14.047 10.345 -8.698 1.00 0.00 N ATOM 0 H ARG A 11 13.727 18.088 -5.196 1.00 0.00 H new ATOM 0 HA ARG A 11 12.874 17.572 -8.037 1.00 0.00 H new ATOM 0 HB2 ARG A 11 14.806 16.353 -7.142 1.00 0.00 H new ATOM 0 HB3 ARG A 11 13.874 15.850 -5.746 1.00 0.00 H new ATOM 0 HG2 ARG A 11 12.498 14.372 -7.066 1.00 0.00 H new ATOM 0 HG3 ARG A 11 13.060 15.067 -8.574 1.00 0.00 H new ATOM 0 HD2 ARG A 11 15.317 14.145 -8.236 1.00 0.00 H new ATOM 0 HD3 ARG A 11 14.912 13.617 -6.615 1.00 0.00 H new ATOM 0 HE ARG A 11 13.009 12.500 -8.493 1.00 0.00 H new ATOM 0 HH11 ARG A 11 16.418 12.030 -7.518 1.00 0.00 H new ATOM 0 HH12 ARG A 11 16.360 10.328 -7.989 1.00 0.00 H new ATOM 0 HH21 ARG A 11 13.068 10.416 -8.977 1.00 0.00 H new ATOM 0 HH22 ARG A 11 14.537 9.455 -8.781 1.00 0.00 H new ATOM 157 N CYS A 12 10.959 16.640 -5.521 1.00 0.00 N ATOM 158 CA CYS A 12 9.525 16.534 -5.155 1.00 0.00 C ATOM 159 C CYS A 12 9.280 17.251 -3.803 1.00 0.00 C ATOM 160 O CYS A 12 9.465 16.754 -2.689 1.00 0.00 O ATOM 161 CB CYS A 12 9.136 15.048 -5.218 1.00 0.00 C ATOM 162 SG CYS A 12 7.348 14.870 -5.199 1.00 0.00 S ATOM 163 OXT CYS A 12 8.862 18.536 -3.990 1.00 0.00 O ATOM 0 H CYS A 12 11.599 16.323 -4.793 1.00 0.00 H new ATOM 0 HA CYS A 12 8.863 17.049 -5.851 1.00 0.00 H new ATOM 0 HB2 CYS A 12 9.544 14.596 -6.122 1.00 0.00 H new ATOM 0 HB3 CYS A 12 9.570 14.515 -4.372 1.00 0.00 H new TER 169 CYS A 12