USER MOD reduce.3.24.130724 H: found=0, std=0, add=78, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 80 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+ -128:sc= 0.108 (180deg=-1.67) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -4.073 -5.906 1.604 1.00 0.00 N ATOM 2 CA GLY A 1 -2.631 -5.613 1.844 1.00 0.00 C ATOM 3 C GLY A 1 -2.446 -4.206 2.422 1.00 0.00 C ATOM 4 O GLY A 1 -3.404 -3.489 2.642 1.00 0.00 O ATOM 0 H1 GLY A 1 -4.324 -6.808 2.057 1.00 0.00 H new ATOM 0 H2 GLY A 1 -4.654 -5.143 2.007 1.00 0.00 H new ATOM 0 H3 GLY A 1 -4.248 -5.972 0.581 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -2.216 -6.350 2.531 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -2.078 -5.702 0.909 1.00 0.00 H new ATOM 10 N CYS A 2 -1.206 -3.852 2.652 1.00 0.00 N ATOM 11 CA CYS A 2 -0.896 -2.504 3.214 1.00 0.00 C ATOM 12 C CYS A 2 -1.093 -1.487 2.096 1.00 0.00 C ATOM 13 O CYS A 2 -1.943 -0.630 2.225 1.00 0.00 O ATOM 14 CB CYS A 2 0.556 -2.540 3.743 1.00 0.00 C ATOM 15 SG CYS A 2 1.092 -1.153 4.775 1.00 0.00 S ATOM 0 H CYS A 2 -0.393 -4.442 2.474 1.00 0.00 H new ATOM 0 HA CYS A 2 -1.546 -2.224 4.043 1.00 0.00 H new ATOM 0 HB2 CYS A 2 0.684 -3.458 4.317 1.00 0.00 H new ATOM 0 HB3 CYS A 2 1.227 -2.603 2.886 1.00 0.00 H new ATOM 20 N CYS A 3 -0.325 -1.604 1.041 1.00 0.00 N ATOM 21 CA CYS A 3 -0.467 -0.643 -0.106 1.00 0.00 C ATOM 22 C CYS A 3 -1.821 -0.810 -0.801 1.00 0.00 C ATOM 23 O CYS A 3 -2.219 0.056 -1.556 1.00 0.00 O ATOM 24 CB CYS A 3 0.667 -0.872 -1.122 1.00 0.00 C ATOM 25 SG CYS A 3 0.376 -0.378 -2.839 1.00 0.00 S ATOM 0 H CYS A 3 0.392 -2.319 0.921 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.407 0.371 0.290 1.00 0.00 H new ATOM 0 HB2 CYS A 3 1.549 -0.339 -0.765 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.912 -1.934 -1.116 1.00 0.00 H new ATOM 30 N SER A 4 -2.491 -1.909 -0.529 1.00 0.00 N ATOM 31 CA SER A 4 -3.836 -2.164 -1.151 1.00 0.00 C ATOM 32 C SER A 4 -4.730 -0.959 -0.787 1.00 0.00 C ATOM 33 O SER A 4 -5.665 -0.617 -1.484 1.00 0.00 O ATOM 34 CB SER A 4 -4.414 -3.463 -0.572 1.00 0.00 C ATOM 35 OG SER A 4 -5.652 -3.635 -1.247 1.00 0.00 O ATOM 0 H SER A 4 -2.164 -2.643 0.099 1.00 0.00 H new ATOM 0 HA SER A 4 -3.772 -2.274 -2.234 1.00 0.00 H new ATOM 0 HB2 SER A 4 -3.746 -4.307 -0.747 1.00 0.00 H new ATOM 0 HB3 SER A 4 -4.557 -3.388 0.506 1.00 0.00 H new ATOM 0 HG SER A 4 -6.087 -4.454 -0.930 1.00 0.00 H new ATOM 41 N ASP A 5 -4.366 -0.377 0.327 1.00 0.00 N ATOM 42 CA ASP A 5 -5.045 0.812 0.905 1.00 0.00 C ATOM 43 C ASP A 5 -3.928 1.878 0.890 1.00 0.00 C ATOM 44 O ASP A 5 -2.809 1.564 1.246 1.00 0.00 O ATOM 45 CB ASP A 5 -5.484 0.491 2.339 1.00 0.00 C ATOM 46 CG ASP A 5 -6.363 -0.773 2.316 1.00 0.00 C ATOM 47 OD1 ASP A 5 -5.777 -1.840 2.424 1.00 0.00 O ATOM 48 OD2 ASP A 5 -7.564 -0.603 2.190 1.00 0.00 O ATOM 0 H ASP A 5 -3.578 -0.703 0.887 1.00 0.00 H new ATOM 0 HA ASP A 5 -5.939 1.131 0.369 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -4.613 0.333 2.974 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -6.039 1.329 2.761 1.00 0.00 H new ATOM 53 N PRO A 6 -4.210 3.095 0.491 1.00 0.00 N ATOM 54 CA PRO A 6 -3.134 4.102 0.249 1.00 0.00 C ATOM 55 C PRO A 6 -2.380 4.506 1.524 1.00 0.00 C ATOM 56 O PRO A 6 -1.464 5.303 1.461 1.00 0.00 O ATOM 57 CB PRO A 6 -3.837 5.290 -0.415 1.00 0.00 C ATOM 58 CG PRO A 6 -5.351 5.089 -0.203 1.00 0.00 C ATOM 59 CD PRO A 6 -5.579 3.631 0.234 1.00 0.00 C ATOM 0 HA PRO A 6 -2.351 3.688 -0.387 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -3.507 6.230 0.026 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -3.598 5.335 -1.478 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -5.725 5.777 0.555 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -5.896 5.301 -1.123 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -6.200 3.578 1.129 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -6.089 3.060 -0.542 1.00 0.00 H new ATOM 67 N ARG A 7 -2.782 3.947 2.639 1.00 0.00 N ATOM 68 CA ARG A 7 -2.115 4.264 3.937 1.00 0.00 C ATOM 69 C ARG A 7 -0.626 3.877 3.855 1.00 0.00 C ATOM 70 O ARG A 7 0.196 4.423 4.564 1.00 0.00 O ATOM 71 CB ARG A 7 -2.869 3.485 5.054 1.00 0.00 C ATOM 72 CG ARG A 7 -2.844 1.935 4.874 1.00 0.00 C ATOM 73 CD ARG A 7 -1.605 1.316 5.546 1.00 0.00 C ATOM 74 NE ARG A 7 -1.811 -0.166 5.580 1.00 0.00 N ATOM 75 CZ ARG A 7 -1.358 -0.911 6.561 1.00 0.00 C ATOM 76 NH1 ARG A 7 -0.693 -0.386 7.555 1.00 0.00 N ATOM 77 NH2 ARG A 7 -1.592 -2.194 6.517 1.00 0.00 N ATOM 0 H ARG A 7 -3.550 3.279 2.704 1.00 0.00 H new ATOM 0 HA ARG A 7 -2.154 5.330 4.163 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -2.428 3.736 6.019 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -3.906 3.821 5.081 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -3.748 1.502 5.303 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -2.846 1.690 3.812 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -0.701 1.566 4.990 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -1.478 1.710 6.554 1.00 0.00 H new ATOM 0 HE ARG A 7 -2.320 -0.611 4.816 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -0.518 0.619 7.578 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -0.349 -0.981 8.309 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -2.114 -2.591 5.735 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -1.253 -2.800 7.264 1.00 0.00 H new ATOM 91 N CYS A 8 -0.342 2.939 2.983 1.00 0.00 N ATOM 92 CA CYS A 8 1.051 2.444 2.768 1.00 0.00 C ATOM 93 C CYS A 8 1.573 3.072 1.463 1.00 0.00 C ATOM 94 O CYS A 8 2.561 3.781 1.444 1.00 0.00 O ATOM 95 CB CYS A 8 0.994 0.941 2.642 1.00 0.00 C ATOM 96 SG CYS A 8 2.223 -0.051 3.522 1.00 0.00 S ATOM 0 H CYS A 8 -1.041 2.484 2.395 1.00 0.00 H new ATOM 0 HA CYS A 8 1.712 2.713 3.592 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.008 0.618 2.976 1.00 0.00 H new ATOM 0 HB3 CYS A 8 1.068 0.695 1.583 1.00 0.00 H new ATOM 101 N ALA A 9 0.851 2.760 0.415 1.00 0.00 N ATOM 102 CA ALA A 9 1.139 3.238 -0.970 1.00 0.00 C ATOM 103 C ALA A 9 2.583 3.002 -1.477 1.00 0.00 C ATOM 104 O ALA A 9 3.136 3.839 -2.166 1.00 0.00 O ATOM 105 CB ALA A 9 0.792 4.747 -1.024 1.00 0.00 C ATOM 0 H ALA A 9 0.028 2.159 0.471 1.00 0.00 H new ATOM 0 HA ALA A 9 0.525 2.641 -1.644 1.00 0.00 H new ATOM 0 HB1 ALA A 9 0.991 5.131 -2.025 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -0.262 4.887 -0.785 1.00 0.00 H new ATOM 0 HB3 ALA A 9 1.403 5.287 -0.300 1.00 0.00 H new ATOM 111 N TRP A 10 3.161 1.874 -1.132 1.00 0.00 N ATOM 112 CA TRP A 10 4.563 1.570 -1.591 1.00 0.00 C ATOM 113 C TRP A 10 4.545 0.829 -2.937 1.00 0.00 C ATOM 114 O TRP A 10 5.303 -0.091 -3.174 1.00 0.00 O ATOM 115 CB TRP A 10 5.305 0.708 -0.516 1.00 0.00 C ATOM 116 CG TRP A 10 4.456 -0.489 -0.092 1.00 0.00 C ATOM 117 CD1 TRP A 10 3.433 -0.363 0.782 1.00 0.00 C ATOM 118 CD2 TRP A 10 4.551 -1.795 -0.477 1.00 0.00 C ATOM 119 NE1 TRP A 10 2.946 -1.573 0.899 1.00 0.00 N ATOM 120 CE2 TRP A 10 3.544 -2.503 0.186 1.00 0.00 C ATOM 121 CE3 TRP A 10 5.409 -2.476 -1.341 1.00 0.00 C ATOM 122 CZ2 TRP A 10 3.397 -3.872 -0.013 1.00 0.00 C ATOM 123 CZ3 TRP A 10 5.262 -3.846 -1.539 1.00 0.00 C ATOM 124 CH2 TRP A 10 4.256 -4.544 -0.877 1.00 0.00 C ATOM 0 H TRP A 10 2.728 1.152 -0.556 1.00 0.00 H new ATOM 0 HA TRP A 10 5.094 2.513 -1.722 1.00 0.00 H new ATOM 0 HB2 TRP A 10 6.256 0.359 -0.918 1.00 0.00 H new ATOM 0 HB3 TRP A 10 5.533 1.323 0.354 1.00 0.00 H new ATOM 0 HD1 TRP A 10 3.093 0.536 1.275 1.00 0.00 H new ATOM 0 HE1 TRP A 10 2.153 -1.781 1.505 1.00 0.00 H new ATOM 0 HE3 TRP A 10 6.190 -1.938 -1.858 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 2.617 -4.413 0.503 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 5.930 -4.368 -2.208 1.00 0.00 H new ATOM 0 HH2 TRP A 10 4.142 -5.606 -1.034 1.00 0.00 H new ATOM 135 N ARG A 11 3.653 1.279 -3.785 1.00 0.00 N ATOM 136 CA ARG A 11 3.467 0.697 -5.157 1.00 0.00 C ATOM 137 C ARG A 11 3.102 -0.806 -5.085 1.00 0.00 C ATOM 138 O ARG A 11 3.078 -1.486 -6.091 1.00 0.00 O ATOM 139 CB ARG A 11 4.792 0.927 -5.953 1.00 0.00 C ATOM 140 CG ARG A 11 4.592 0.681 -7.471 1.00 0.00 C ATOM 141 CD ARG A 11 5.901 0.997 -8.226 1.00 0.00 C ATOM 142 NE ARG A 11 6.257 2.438 -8.018 1.00 0.00 N ATOM 143 CZ ARG A 11 5.656 3.404 -8.670 1.00 0.00 C ATOM 144 NH1 ARG A 11 4.713 3.141 -9.535 1.00 0.00 N ATOM 145 NH2 ARG A 11 6.029 4.629 -8.427 1.00 0.00 N ATOM 0 H ARG A 11 3.023 2.053 -3.577 1.00 0.00 H new ATOM 0 HA ARG A 11 2.637 1.189 -5.665 1.00 0.00 H new ATOM 0 HB2 ARG A 11 5.143 1.946 -5.791 1.00 0.00 H new ATOM 0 HB3 ARG A 11 5.566 0.260 -5.574 1.00 0.00 H new ATOM 0 HG2 ARG A 11 4.301 -0.355 -7.646 1.00 0.00 H new ATOM 0 HG3 ARG A 11 3.783 1.308 -7.847 1.00 0.00 H new ATOM 0 HD2 ARG A 11 6.706 0.356 -7.866 1.00 0.00 H new ATOM 0 HD3 ARG A 11 5.780 0.790 -9.289 1.00 0.00 H new ATOM 0 HE ARG A 11 6.989 2.675 -7.349 1.00 0.00 H new ATOM 0 HH11 ARG A 11 4.436 2.175 -9.710 1.00 0.00 H new ATOM 0 HH12 ARG A 11 4.253 3.902 -10.036 1.00 0.00 H new ATOM 0 HH21 ARG A 11 6.767 4.812 -7.747 1.00 0.00 H new ATOM 0 HH22 ARG A 11 5.583 5.405 -8.916 1.00 0.00 H new ATOM 159 N CYS A 12 2.824 -1.277 -3.889 1.00 0.00 N ATOM 160 CA CYS A 12 2.453 -2.712 -3.656 1.00 0.00 C ATOM 161 C CYS A 12 3.507 -3.687 -4.216 1.00 0.00 C ATOM 162 O CYS A 12 3.258 -4.859 -4.419 1.00 0.00 O ATOM 163 CB CYS A 12 1.069 -2.969 -4.312 1.00 0.00 C ATOM 164 SG CYS A 12 -0.363 -2.066 -3.669 1.00 0.00 S ATOM 0 H CYS A 12 2.840 -0.709 -3.042 1.00 0.00 H new ATOM 0 HA CYS A 12 2.407 -2.893 -2.582 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.157 -2.741 -5.374 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.855 -4.035 -4.231 1.00 0.00 H new HETATM 169 N NH2 A 13 4.706 -3.241 -4.477 1.00 0.00 N TER 172 NH2 A 13