USER MOD reduce.3.24.130724 H: found=0, std=0, add=75, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 74 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+ -112:sc= 0.0968 (180deg=-1.38) USER MOD Single : A 3 CYS SG : rot -10:sc= 0.467 USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -3.900 -6.026 1.526 1.00 0.00 N ATOM 2 CA GLY A 1 -2.485 -5.678 1.841 1.00 0.00 C ATOM 3 C GLY A 1 -2.389 -4.263 2.423 1.00 0.00 C ATOM 4 O GLY A 1 -3.382 -3.578 2.573 1.00 0.00 O ATOM 0 H1 GLY A 1 -4.225 -6.775 2.171 1.00 0.00 H new ATOM 0 H2 GLY A 1 -4.499 -5.184 1.643 1.00 0.00 H new ATOM 0 H3 GLY A 1 -3.964 -6.363 0.544 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -2.079 -6.397 2.552 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -1.879 -5.746 0.937 1.00 0.00 H new ATOM 10 N CYS A 2 -1.179 -3.867 2.735 1.00 0.00 N ATOM 11 CA CYS A 2 -0.951 -2.506 3.309 1.00 0.00 C ATOM 12 C CYS A 2 -1.142 -1.487 2.187 1.00 0.00 C ATOM 13 O CYS A 2 -2.012 -0.643 2.289 1.00 0.00 O ATOM 14 CB CYS A 2 0.473 -2.470 3.895 1.00 0.00 C ATOM 15 SG CYS A 2 0.907 -1.032 4.906 1.00 0.00 S ATOM 0 H CYS A 2 -0.337 -4.431 2.616 1.00 0.00 H new ATOM 0 HA CYS A 2 -1.652 -2.267 4.109 1.00 0.00 H new ATOM 0 HB2 CYS A 2 0.613 -3.365 4.501 1.00 0.00 H new ATOM 0 HB3 CYS A 2 1.181 -2.530 3.069 1.00 0.00 H new ATOM 20 N CYS A 3 -0.339 -1.593 1.156 1.00 0.00 N ATOM 21 CA CYS A 3 -0.461 -0.637 0.005 1.00 0.00 C ATOM 22 C CYS A 3 -1.794 -0.813 -0.726 1.00 0.00 C ATOM 23 O CYS A 3 -2.163 0.040 -1.510 1.00 0.00 O ATOM 24 CB CYS A 3 0.698 -0.854 -0.986 1.00 0.00 C ATOM 25 SG CYS A 3 0.514 -0.165 -2.650 1.00 0.00 S ATOM 0 H CYS A 3 0.393 -2.296 1.060 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.419 0.375 0.407 1.00 0.00 H new ATOM 0 HB2 CYS A 3 1.601 -0.432 -0.545 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.862 -1.927 -1.082 1.00 0.00 H new ATOM 0 HG CYS A 3 -0.709 0.241 -2.819 1.00 0.00 H new ATOM 30 N SER A 4 -2.482 -1.904 -0.455 1.00 0.00 N ATOM 31 CA SER A 4 -3.809 -2.159 -1.116 1.00 0.00 C ATOM 32 C SER A 4 -4.682 -0.924 -0.810 1.00 0.00 C ATOM 33 O SER A 4 -5.558 -0.547 -1.563 1.00 0.00 O ATOM 34 CB SER A 4 -4.435 -3.424 -0.515 1.00 0.00 C ATOM 35 OG SER A 4 -5.642 -3.600 -1.244 1.00 0.00 O ATOM 0 H SER A 4 -2.181 -2.629 0.196 1.00 0.00 H new ATOM 0 HA SER A 4 -3.713 -2.311 -2.191 1.00 0.00 H new ATOM 0 HB2 SER A 4 -3.775 -4.285 -0.625 1.00 0.00 H new ATOM 0 HB3 SER A 4 -4.628 -3.304 0.551 1.00 0.00 H new ATOM 0 HG SER A 4 -6.108 -4.398 -0.918 1.00 0.00 H new ATOM 41 N ASP A 5 -4.364 -0.357 0.326 1.00 0.00 N ATOM 42 CA ASP A 5 -5.029 0.857 0.867 1.00 0.00 C ATOM 43 C ASP A 5 -3.893 1.901 0.798 1.00 0.00 C ATOM 44 O ASP A 5 -2.765 1.563 1.101 1.00 0.00 O ATOM 45 CB ASP A 5 -5.439 0.614 2.318 1.00 0.00 C ATOM 46 CG ASP A 5 -6.279 -0.669 2.419 1.00 0.00 C ATOM 47 OD1 ASP A 5 -5.656 -1.705 2.588 1.00 0.00 O ATOM 48 OD2 ASP A 5 -7.488 -0.540 2.321 1.00 0.00 O ATOM 0 H ASP A 5 -3.625 -0.714 0.931 1.00 0.00 H new ATOM 0 HA ASP A 5 -5.932 1.153 0.333 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -4.552 0.528 2.946 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -6.012 1.464 2.690 1.00 0.00 H new ATOM 53 N PRO A 6 -4.167 3.126 0.413 1.00 0.00 N ATOM 54 CA PRO A 6 -3.083 4.128 0.193 1.00 0.00 C ATOM 55 C PRO A 6 -2.362 4.522 1.491 1.00 0.00 C ATOM 56 O PRO A 6 -1.439 5.313 1.457 1.00 0.00 O ATOM 57 CB PRO A 6 -3.769 5.318 -0.481 1.00 0.00 C ATOM 58 CG PRO A 6 -5.286 5.127 -0.288 1.00 0.00 C ATOM 59 CD PRO A 6 -5.530 3.671 0.152 1.00 0.00 C ATOM 0 HA PRO A 6 -2.287 3.719 -0.429 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -3.438 6.257 -0.037 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -3.517 5.360 -1.541 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -5.665 5.821 0.463 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -5.818 5.339 -1.215 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -6.153 3.625 1.045 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -6.043 3.103 -0.624 1.00 0.00 H new ATOM 67 N ARG A 7 -2.804 3.958 2.590 1.00 0.00 N ATOM 68 CA ARG A 7 -2.182 4.251 3.918 1.00 0.00 C ATOM 69 C ARG A 7 -0.673 3.947 3.827 1.00 0.00 C ATOM 70 O ARG A 7 0.141 4.590 4.458 1.00 0.00 O ATOM 71 CB ARG A 7 -2.868 3.357 4.985 1.00 0.00 C ATOM 72 CG ARG A 7 -2.632 1.850 4.673 1.00 0.00 C ATOM 73 CD ARG A 7 -3.451 0.957 5.618 1.00 0.00 C ATOM 74 NE ARG A 7 -4.909 1.205 5.369 1.00 0.00 N ATOM 75 CZ ARG A 7 -5.808 0.254 5.450 1.00 0.00 C ATOM 76 NH1 ARG A 7 -5.476 -0.970 5.761 1.00 0.00 N ATOM 77 NH2 ARG A 7 -7.050 0.574 5.209 1.00 0.00 N ATOM 0 H ARG A 7 -3.581 3.298 2.622 1.00 0.00 H new ATOM 0 HA ARG A 7 -2.312 5.296 4.198 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -2.475 3.595 5.973 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -3.938 3.566 5.009 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -2.908 1.641 3.639 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -1.572 1.616 4.773 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -3.212 -0.093 5.448 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -3.202 1.177 6.656 1.00 0.00 H new ATOM 0 HE ARG A 7 -5.212 2.148 5.128 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -4.500 -1.202 5.947 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -6.192 -1.694 5.818 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -7.291 1.535 4.968 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -7.779 -0.137 5.262 1.00 0.00 H new ATOM 91 N CYS A 8 -0.381 2.955 3.021 1.00 0.00 N ATOM 92 CA CYS A 8 1.015 2.493 2.781 1.00 0.00 C ATOM 93 C CYS A 8 1.525 3.099 1.461 1.00 0.00 C ATOM 94 O CYS A 8 2.487 3.841 1.430 1.00 0.00 O ATOM 95 CB CYS A 8 0.975 0.984 2.702 1.00 0.00 C ATOM 96 SG CYS A 8 2.135 0.024 3.704 1.00 0.00 S ATOM 0 H CYS A 8 -1.084 2.429 2.502 1.00 0.00 H new ATOM 0 HA CYS A 8 1.688 2.807 3.579 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.033 0.667 2.970 1.00 0.00 H new ATOM 0 HB3 CYS A 8 1.130 0.705 1.660 1.00 0.00 H new ATOM 101 N ALA A 9 0.824 2.733 0.415 1.00 0.00 N ATOM 102 CA ALA A 9 1.117 3.185 -0.979 1.00 0.00 C ATOM 103 C ALA A 9 2.570 2.950 -1.458 1.00 0.00 C ATOM 104 O ALA A 9 3.124 3.779 -2.156 1.00 0.00 O ATOM 105 CB ALA A 9 0.759 4.687 -1.070 1.00 0.00 C ATOM 0 H ALA A 9 0.021 2.108 0.478 1.00 0.00 H new ATOM 0 HA ALA A 9 0.512 2.573 -1.648 1.00 0.00 H new ATOM 0 HB1 ALA A 9 0.962 5.049 -2.078 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -0.298 4.824 -0.841 1.00 0.00 H new ATOM 0 HB3 ALA A 9 1.360 5.248 -0.355 1.00 0.00 H new ATOM 111 N TRP A 10 3.155 1.836 -1.081 1.00 0.00 N ATOM 112 CA TRP A 10 4.566 1.546 -1.516 1.00 0.00 C ATOM 113 C TRP A 10 4.587 0.779 -2.850 1.00 0.00 C ATOM 114 O TRP A 10 5.283 -0.203 -3.015 1.00 0.00 O ATOM 115 CB TRP A 10 5.312 0.724 -0.408 1.00 0.00 C ATOM 116 CG TRP A 10 4.477 -0.455 0.086 1.00 0.00 C ATOM 117 CD1 TRP A 10 3.471 -0.295 0.975 1.00 0.00 C ATOM 118 CD2 TRP A 10 4.567 -1.776 -0.246 1.00 0.00 C ATOM 119 NE1 TRP A 10 2.991 -1.500 1.153 1.00 0.00 N ATOM 120 CE2 TRP A 10 3.577 -2.458 0.467 1.00 0.00 C ATOM 121 CE3 TRP A 10 5.412 -2.488 -1.097 1.00 0.00 C ATOM 122 CZ2 TRP A 10 3.433 -3.835 0.329 1.00 0.00 C ATOM 123 CZ3 TRP A 10 5.267 -3.866 -1.235 1.00 0.00 C ATOM 124 CH2 TRP A 10 4.279 -4.539 -0.523 1.00 0.00 C ATOM 0 H TRP A 10 2.724 1.120 -0.497 1.00 0.00 H new ATOM 0 HA TRP A 10 5.079 2.496 -1.663 1.00 0.00 H new ATOM 0 HB2 TRP A 10 6.259 0.357 -0.804 1.00 0.00 H new ATOM 0 HB3 TRP A 10 5.549 1.378 0.431 1.00 0.00 H new ATOM 0 HD1 TRP A 10 3.137 0.623 1.436 1.00 0.00 H new ATOM 0 HE1 TRP A 10 2.211 -1.685 1.784 1.00 0.00 H new ATOM 0 HE3 TRP A 10 6.181 -1.969 -1.650 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 2.666 -4.357 0.882 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 5.923 -4.413 -1.896 1.00 0.00 H new ATOM 0 HH2 TRP A 10 4.169 -5.608 -0.631 1.00 0.00 H new ATOM 135 N ARG A 11 3.797 1.278 -3.772 1.00 0.00 N ATOM 136 CA ARG A 11 3.664 0.689 -5.147 1.00 0.00 C ATOM 137 C ARG A 11 3.097 -0.749 -5.130 1.00 0.00 C ATOM 138 O ARG A 11 2.941 -1.353 -6.173 1.00 0.00 O ATOM 139 CB ARG A 11 5.078 0.730 -5.820 1.00 0.00 C ATOM 140 CG ARG A 11 4.996 0.452 -7.344 1.00 0.00 C ATOM 141 CD ARG A 11 6.396 0.601 -7.970 1.00 0.00 C ATOM 142 NE ARG A 11 6.854 2.015 -7.788 1.00 0.00 N ATOM 143 CZ ARG A 11 8.054 2.398 -8.151 1.00 0.00 C ATOM 144 NH1 ARG A 11 8.891 1.549 -8.686 1.00 0.00 N ATOM 145 NH2 ARG A 11 8.382 3.646 -7.959 1.00 0.00 N ATOM 0 H ARG A 11 3.216 2.103 -3.622 1.00 0.00 H new ATOM 0 HA ARG A 11 2.946 1.277 -5.718 1.00 0.00 H new ATOM 0 HB2 ARG A 11 5.533 1.706 -5.652 1.00 0.00 H new ATOM 0 HB3 ARG A 11 5.727 -0.009 -5.350 1.00 0.00 H new ATOM 0 HG2 ARG A 11 4.612 -0.553 -7.521 1.00 0.00 H new ATOM 0 HG3 ARG A 11 4.300 1.147 -7.814 1.00 0.00 H new ATOM 0 HD2 ARG A 11 7.097 -0.087 -7.497 1.00 0.00 H new ATOM 0 HD3 ARG A 11 6.365 0.347 -9.030 1.00 0.00 H new ATOM 0 HE ARG A 11 6.218 2.695 -7.372 1.00 0.00 H new ATOM 0 HH11 ARG A 11 8.613 0.577 -8.825 1.00 0.00 H new ATOM 0 HH12 ARG A 11 9.822 1.858 -8.965 1.00 0.00 H new ATOM 0 HH21 ARG A 11 7.713 4.290 -7.538 1.00 0.00 H new ATOM 0 HH22 ARG A 11 9.308 3.977 -8.230 1.00 0.00 H new