USER MOD reduce.3.24.130724 H: found=0, std=0, add=78, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 79 hydrogens (2 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 -68:sc= 1.27 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.997 -0.985 -0.591 1.00 0.00 N ATOM 2 CA GLY A 1 1.245 0.110 -0.001 1.00 0.00 C ATOM 3 C GLY A 1 1.785 1.462 -0.473 1.00 0.00 C ATOM 4 O GLY A 1 1.087 2.208 -1.157 1.00 0.00 O ATOM 0 H1 GLY A 1 1.612 -1.891 -0.256 1.00 0.00 H new ATOM 0 H2 GLY A 1 1.922 -0.939 -1.627 1.00 0.00 H new ATOM 0 H3 GLY A 1 2.996 -0.909 -0.313 1.00 0.00 H new ATOM 0 HA2 GLY A 1 0.193 0.020 -0.271 1.00 0.00 H new ATOM 0 HA3 GLY A 1 1.302 0.051 1.086 1.00 0.00 H new ATOM 9 N CYS A 2 3.023 1.736 -0.087 1.00 0.00 N ATOM 10 CA CYS A 2 3.665 2.985 -0.462 1.00 0.00 C ATOM 11 C CYS A 2 4.180 2.848 -1.895 1.00 0.00 C ATOM 12 O CYS A 2 4.128 3.802 -2.670 1.00 0.00 O ATOM 13 CB CYS A 2 4.781 3.361 0.514 1.00 0.00 C ATOM 14 SG CYS A 2 5.394 5.078 0.352 1.00 0.00 S ATOM 0 H CYS A 2 3.598 1.115 0.481 1.00 0.00 H new ATOM 0 HA CYS A 2 2.942 3.799 -0.414 1.00 0.00 H new ATOM 0 HB2 CYS A 2 4.420 3.213 1.532 1.00 0.00 H new ATOM 0 HB3 CYS A 2 5.617 2.676 0.370 1.00 0.00 H new ATOM 19 N CYS A 3 4.665 1.655 -2.205 1.00 0.00 N ATOM 20 CA CYS A 3 5.189 1.383 -3.532 1.00 0.00 C ATOM 21 C CYS A 3 4.016 1.338 -4.513 1.00 0.00 C ATOM 22 O CYS A 3 4.215 1.216 -5.721 1.00 0.00 O ATOM 23 CB CYS A 3 6.008 0.090 -3.563 1.00 0.00 C ATOM 24 SG CYS A 3 7.005 -0.152 -5.078 1.00 0.00 S ATOM 0 H CYS A 3 4.706 0.866 -1.560 1.00 0.00 H new ATOM 0 HA CYS A 3 5.875 2.178 -3.824 1.00 0.00 H new ATOM 0 HB2 CYS A 3 6.675 0.078 -2.701 1.00 0.00 H new ATOM 0 HB3 CYS A 3 5.329 -0.756 -3.453 1.00 0.00 H new ATOM 29 N SER A 4 2.818 1.439 -3.957 1.00 0.00 N ATOM 30 CA SER A 4 1.612 1.413 -4.767 1.00 0.00 C ATOM 31 C SER A 4 1.383 2.782 -5.410 1.00 0.00 C ATOM 32 O SER A 4 0.942 2.868 -6.555 1.00 0.00 O ATOM 33 CB SER A 4 0.395 1.008 -3.932 1.00 0.00 C ATOM 34 OG SER A 4 -0.241 2.134 -3.335 1.00 0.00 O ATOM 0 H SER A 4 2.656 1.539 -2.955 1.00 0.00 H new ATOM 0 HA SER A 4 1.744 0.668 -5.552 1.00 0.00 H new ATOM 0 HB2 SER A 4 -0.320 0.481 -4.564 1.00 0.00 H new ATOM 0 HB3 SER A 4 0.705 0.312 -3.153 1.00 0.00 H new ATOM 0 HG SER A 4 0.346 2.516 -2.649 1.00 0.00 H new ATOM 40 N ASP A 5 1.692 3.818 -4.645 1.00 0.00 N ATOM 41 CA ASP A 5 1.525 5.179 -5.126 1.00 0.00 C ATOM 42 C ASP A 5 2.752 5.581 -5.947 1.00 0.00 C ATOM 43 O ASP A 5 3.867 5.151 -5.653 1.00 0.00 O ATOM 44 CB ASP A 5 1.394 6.162 -3.960 1.00 0.00 C ATOM 45 CG ASP A 5 0.023 6.180 -3.281 1.00 0.00 C ATOM 46 OD1 ASP A 5 -0.139 5.295 -2.357 1.00 0.00 O ATOM 47 OD2 ASP A 5 -0.847 6.998 -3.618 1.00 0.00 O ATOM 0 H ASP A 5 2.057 3.743 -3.696 1.00 0.00 H new ATOM 0 HA ASP A 5 0.620 5.214 -5.732 1.00 0.00 H new ATOM 0 HB2 ASP A 5 2.150 5.919 -3.213 1.00 0.00 H new ATOM 0 HB3 ASP A 5 1.616 7.165 -4.323 1.00 0.00 H new ATOM 52 N PRO A 6 2.500 6.420 -6.985 1.00 0.00 N ATOM 53 CA PRO A 6 3.571 6.884 -7.850 1.00 0.00 C ATOM 54 C PRO A 6 4.419 7.948 -7.152 1.00 0.00 C ATOM 55 O PRO A 6 5.597 8.114 -7.465 1.00 0.00 O ATOM 56 CB PRO A 6 2.873 7.404 -9.097 1.00 0.00 C ATOM 57 CG PRO A 6 1.426 7.642 -8.696 1.00 0.00 C ATOM 58 CD PRO A 6 1.193 6.949 -7.363 1.00 0.00 C ATOM 0 HA PRO A 6 4.277 6.094 -8.105 1.00 0.00 H new ATOM 0 HB2 PRO A 6 3.337 8.325 -9.449 1.00 0.00 H new ATOM 0 HB3 PRO A 6 2.939 6.682 -9.911 1.00 0.00 H new ATOM 0 HG2 PRO A 6 1.224 8.710 -8.612 1.00 0.00 H new ATOM 0 HG3 PRO A 6 0.750 7.248 -9.455 1.00 0.00 H new ATOM 0 HD2 PRO A 6 0.817 7.647 -6.615 1.00 0.00 H new ATOM 0 HD3 PRO A 6 0.455 6.152 -7.455 1.00 0.00 H new ATOM 66 N ARG A 7 3.787 8.642 -6.217 1.00 0.00 N ATOM 67 CA ARG A 7 4.468 9.686 -5.471 1.00 0.00 C ATOM 68 C ARG A 7 5.468 9.071 -4.489 1.00 0.00 C ATOM 69 O ARG A 7 6.250 9.786 -3.864 1.00 0.00 O ATOM 70 CB ARG A 7 3.470 10.551 -4.697 1.00 0.00 C ATOM 71 CG ARG A 7 4.012 11.969 -4.499 1.00 0.00 C ATOM 72 CD ARG A 7 3.041 12.816 -3.676 1.00 0.00 C ATOM 73 NE ARG A 7 1.773 12.999 -4.417 1.00 0.00 N ATOM 74 CZ ARG A 7 1.604 13.890 -5.417 1.00 0.00 C ATOM 75 NH1 ARG A 7 2.626 14.675 -5.816 1.00 0.00 N ATOM 76 NH2 ARG A 7 0.421 13.982 -5.998 1.00 0.00 N ATOM 0 H ARG A 7 2.810 8.502 -5.959 1.00 0.00 H new ATOM 0 HA ARG A 7 4.997 10.314 -6.188 1.00 0.00 H new ATOM 0 HB2 ARG A 7 2.524 10.591 -5.236 1.00 0.00 H new ATOM 0 HB3 ARG A 7 3.265 10.097 -3.727 1.00 0.00 H new ATOM 0 HG2 ARG A 7 4.979 11.926 -3.997 1.00 0.00 H new ATOM 0 HG3 ARG A 7 4.177 12.438 -5.469 1.00 0.00 H new ATOM 0 HD2 ARG A 7 2.846 12.333 -2.719 1.00 0.00 H new ATOM 0 HD3 ARG A 7 3.487 13.786 -3.458 1.00 0.00 H new ATOM 0 HE ARG A 7 0.978 12.416 -4.156 1.00 0.00 H new ATOM 0 HH11 ARG A 7 3.536 14.598 -5.361 1.00 0.00 H new ATOM 0 HH12 ARG A 7 2.489 15.345 -6.572 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -0.347 13.385 -5.689 1.00 0.00 H new ATOM 0 HH22 ARG A 7 0.275 14.650 -6.755 1.00 0.00 H new ATOM 90 N CYS A 8 5.409 7.752 -4.383 1.00 0.00 N ATOM 91 CA CYS A 8 6.298 7.032 -3.488 1.00 0.00 C ATOM 92 C CYS A 8 7.106 6.030 -4.316 1.00 0.00 C ATOM 93 O CYS A 8 8.316 5.906 -4.140 1.00 0.00 O ATOM 94 CB CYS A 8 5.530 6.348 -2.355 1.00 0.00 C ATOM 95 SG CYS A 8 6.491 5.105 -1.417 1.00 0.00 S ATOM 0 H CYS A 8 4.759 7.163 -4.903 1.00 0.00 H new ATOM 0 HA CYS A 8 6.977 7.734 -3.005 1.00 0.00 H new ATOM 0 HB2 CYS A 8 5.176 7.112 -1.662 1.00 0.00 H new ATOM 0 HB3 CYS A 8 4.648 5.864 -2.774 1.00 0.00 H new ATOM 100 N ALA A 9 6.402 5.340 -5.202 1.00 0.00 N ATOM 101 CA ALA A 9 7.037 4.353 -6.059 1.00 0.00 C ATOM 102 C ALA A 9 8.180 5.015 -6.832 1.00 0.00 C ATOM 103 O ALA A 9 9.083 4.334 -7.314 1.00 0.00 O ATOM 104 CB ALA A 9 5.990 3.731 -6.984 1.00 0.00 C ATOM 0 H ALA A 9 5.398 5.445 -5.345 1.00 0.00 H new ATOM 0 HA ALA A 9 7.466 3.547 -5.464 1.00 0.00 H new ATOM 0 HB1 ALA A 9 6.466 2.991 -7.627 1.00 0.00 H new ATOM 0 HB2 ALA A 9 5.217 3.249 -6.386 1.00 0.00 H new ATOM 0 HB3 ALA A 9 5.540 4.510 -7.599 1.00 0.00 H new ATOM 110 N TRP A 10 8.102 6.335 -6.925 1.00 0.00 N ATOM 111 CA TRP A 10 9.119 7.096 -7.631 1.00 0.00 C ATOM 112 C TRP A 10 10.488 6.643 -7.121 1.00 0.00 C ATOM 113 O TRP A 10 11.478 6.712 -7.848 1.00 0.00 O ATOM 114 CB TRP A 10 8.888 8.600 -7.469 1.00 0.00 C ATOM 115 CG TRP A 10 9.577 9.207 -6.245 1.00 0.00 C ATOM 116 CD1 TRP A 10 9.229 9.084 -4.957 1.00 0.00 C ATOM 117 CD2 TRP A 10 10.754 10.042 -6.247 1.00 0.00 C ATOM 118 NE1 TRP A 10 10.091 9.777 -4.132 1.00 0.00 N ATOM 119 CE2 TRP A 10 11.048 10.378 -4.942 1.00 0.00 C ATOM 120 CE3 TRP A 10 11.544 10.499 -7.317 1.00 0.00 C ATOM 121 CZ2 TRP A 10 12.136 11.184 -4.584 1.00 0.00 C ATOM 122 CZ3 TRP A 10 12.627 11.304 -6.943 1.00 0.00 C ATOM 123 CH2 TRP A 10 12.936 11.651 -5.633 1.00 0.00 C ATOM 0 H TRP A 10 7.351 6.896 -6.523 1.00 0.00 H new ATOM 0 HA TRP A 10 9.068 6.907 -8.703 1.00 0.00 H new ATOM 0 HB2 TRP A 10 9.244 9.110 -8.364 1.00 0.00 H new ATOM 0 HB3 TRP A 10 7.816 8.787 -7.400 1.00 0.00 H new ATOM 0 HD1 TRP A 10 8.380 8.514 -4.608 1.00 0.00 H new ATOM 0 HE1 TRP A 10 10.036 9.837 -3.115 1.00 0.00 H new ATOM 0 HE3 TRP A 10 11.332 10.249 -8.346 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 12.346 11.432 -3.554 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 13.267 11.682 -7.727 1.00 0.00 H new ATOM 0 HH2 TRP A 10 13.790 12.279 -5.425 1.00 0.00 H new ATOM 134 N ARG A 11 10.501 6.190 -5.877 1.00 0.00 N ATOM 135 CA ARG A 11 11.732 5.725 -5.261 1.00 0.00 C ATOM 136 C ARG A 11 11.802 4.197 -5.299 1.00 0.00 C ATOM 137 O ARG A 11 12.844 3.628 -5.617 1.00 0.00 O ATOM 138 CB ARG A 11 11.835 6.198 -3.809 1.00 0.00 C ATOM 139 CG ARG A 11 12.566 7.538 -3.719 1.00 0.00 C ATOM 140 CD ARG A 11 14.083 7.334 -3.679 1.00 0.00 C ATOM 141 NE ARG A 11 14.769 8.645 -3.664 1.00 0.00 N ATOM 142 CZ ARG A 11 16.111 8.796 -3.664 1.00 0.00 C ATOM 143 NH1 ARG A 11 16.922 7.718 -3.663 1.00 0.00 N ATOM 144 NH2 ARG A 11 16.617 10.015 -3.663 1.00 0.00 N ATOM 0 H ARG A 11 9.678 6.135 -5.278 1.00 0.00 H new ATOM 0 HA ARG A 11 12.564 6.144 -5.827 1.00 0.00 H new ATOM 0 HB2 ARG A 11 10.836 6.295 -3.383 1.00 0.00 H new ATOM 0 HB3 ARG A 11 12.363 5.451 -3.216 1.00 0.00 H new ATOM 0 HG2 ARG A 11 12.301 8.159 -4.575 1.00 0.00 H new ATOM 0 HG3 ARG A 11 12.244 8.073 -2.826 1.00 0.00 H new ATOM 0 HD2 ARG A 11 14.358 6.760 -2.794 1.00 0.00 H new ATOM 0 HD3 ARG A 11 14.404 6.756 -4.546 1.00 0.00 H new ATOM 0 HE ARG A 11 14.193 9.487 -3.653 1.00 0.00 H new ATOM 0 HH11 ARG A 11 16.523 6.779 -3.662 1.00 0.00 H new ATOM 0 HH12 ARG A 11 17.934 7.842 -3.663 1.00 0.00 H new ATOM 0 HH21 ARG A 11 15.997 10.825 -3.662 1.00 0.00 H new ATOM 0 HH22 ARG A 11 17.628 10.147 -3.663 1.00 0.00 H new ATOM 158 N CYS A 12 10.677 3.578 -4.971 1.00 0.00 N ATOM 159 CA CYS A 12 10.598 2.127 -4.964 1.00 0.00 C ATOM 160 C CYS A 12 10.518 1.643 -6.414 1.00 0.00 C ATOM 161 O CYS A 12 9.431 1.374 -6.923 1.00 0.00 O ATOM 162 CB CYS A 12 9.415 1.629 -4.130 1.00 0.00 C ATOM 163 SG CYS A 12 8.958 -0.120 -4.414 1.00 0.00 S ATOM 0 H CYS A 12 9.814 4.054 -4.709 1.00 0.00 H new ATOM 0 HA CYS A 12 11.490 1.714 -4.493 1.00 0.00 H new ATOM 0 HB2 CYS A 12 9.652 1.761 -3.074 1.00 0.00 H new ATOM 0 HB3 CYS A 12 8.549 2.255 -4.343 1.00 0.00 H new HETATM 168 N NH2 A 13 11.652 1.550 -7.021 1.00 0.00 N TER 171 NH2 A 13