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+ -116:sc= 0.0966 (180deg=-0.0478) USER MOD Single : A 3 CYS SG : rot -5:sc= 0.458 USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -4.290 -5.867 2.095 1.00 0.00 N ATOM 2 CA GLY A 1 -2.853 -5.552 1.852 1.00 0.00 C ATOM 3 C GLY A 1 -2.481 -4.208 2.478 1.00 0.00 C ATOM 4 O GLY A 1 -3.332 -3.467 2.934 1.00 0.00 O ATOM 0 H1 GLY A 1 -4.363 -6.719 2.687 1.00 0.00 H new ATOM 0 H2 GLY A 1 -4.743 -5.067 2.582 1.00 0.00 H new ATOM 0 H3 GLY A 1 -4.767 -6.035 1.186 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -2.227 -6.340 2.271 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -2.658 -5.526 0.780 1.00 0.00 H new ATOM 10 N CYS A 2 -1.200 -3.938 2.471 1.00 0.00 N ATOM 11 CA CYS A 2 -0.670 -2.669 3.041 1.00 0.00 C ATOM 12 C CYS A 2 -0.991 -1.607 2.002 1.00 0.00 C ATOM 13 O CYS A 2 -1.893 -0.819 2.210 1.00 0.00 O ATOM 14 CB CYS A 2 0.851 -2.868 3.272 1.00 0.00 C ATOM 15 SG CYS A 2 1.833 -1.531 3.996 1.00 0.00 S ATOM 0 H CYS A 2 -0.488 -4.558 2.086 1.00 0.00 H new ATOM 0 HA CYS A 2 -1.101 -2.375 3.998 1.00 0.00 H new ATOM 0 HB2 CYS A 2 0.971 -3.743 3.911 1.00 0.00 H new ATOM 0 HB3 CYS A 2 1.297 -3.114 2.308 1.00 0.00 H new ATOM 20 N CYS A 3 -0.261 -1.631 0.917 1.00 0.00 N ATOM 21 CA CYS A 3 -0.488 -0.631 -0.178 1.00 0.00 C ATOM 22 C CYS A 3 -1.865 -0.802 -0.825 1.00 0.00 C ATOM 23 O CYS A 3 -2.287 0.062 -1.570 1.00 0.00 O ATOM 24 CB CYS A 3 0.624 -0.793 -1.214 1.00 0.00 C ATOM 25 SG CYS A 3 0.296 -0.301 -2.925 1.00 0.00 S ATOM 0 H CYS A 3 0.486 -2.302 0.738 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.465 0.374 0.243 1.00 0.00 H new ATOM 0 HB2 CYS A 3 1.486 -0.224 -0.866 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.918 -1.843 -1.222 1.00 0.00 H new ATOM 0 HG CYS A 3 -0.949 0.054 -3.043 1.00 0.00 H new ATOM 30 N SER A 4 -2.525 -1.903 -0.529 1.00 0.00 N ATOM 31 CA SER A 4 -3.891 -2.163 -1.103 1.00 0.00 C ATOM 32 C SER A 4 -4.747 -0.940 -0.715 1.00 0.00 C ATOM 33 O SER A 4 -5.662 -0.541 -1.410 1.00 0.00 O ATOM 34 CB SER A 4 -4.458 -3.446 -0.478 1.00 0.00 C ATOM 35 OG SER A 4 -5.741 -3.596 -1.070 1.00 0.00 O ATOM 0 H SER A 4 -2.174 -2.636 0.088 1.00 0.00 H new ATOM 0 HA SER A 4 -3.874 -2.298 -2.184 1.00 0.00 H new ATOM 0 HB2 SER A 4 -3.821 -4.305 -0.689 1.00 0.00 H new ATOM 0 HB3 SER A 4 -4.529 -3.361 0.606 1.00 0.00 H new ATOM 0 HG SER A 4 -6.171 -4.404 -0.719 1.00 0.00 H new ATOM 41 N ASP A 5 -4.369 -0.411 0.420 1.00 0.00 N ATOM 42 CA ASP A 5 -5.001 0.782 1.038 1.00 0.00 C ATOM 43 C ASP A 5 -3.849 1.803 0.948 1.00 0.00 C ATOM 44 O ASP A 5 -2.761 1.493 1.393 1.00 0.00 O ATOM 45 CB ASP A 5 -5.344 0.492 2.500 1.00 0.00 C ATOM 46 CG ASP A 5 -6.288 -0.717 2.592 1.00 0.00 C ATOM 47 OD1 ASP A 5 -5.774 -1.819 2.475 1.00 0.00 O ATOM 48 OD2 ASP A 5 -7.469 -0.471 2.774 1.00 0.00 O ATOM 0 H ASP A 5 -3.598 -0.788 0.972 1.00 0.00 H new ATOM 0 HA ASP A 5 -5.929 1.106 0.567 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -4.432 0.295 3.063 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -5.814 1.366 2.951 1.00 0.00 H new ATOM 53 N PRO A 6 -4.064 2.975 0.395 1.00 0.00 N ATOM 54 CA PRO A 6 -2.942 3.924 0.127 1.00 0.00 C ATOM 55 C PRO A 6 -2.271 4.435 1.408 1.00 0.00 C ATOM 56 O PRO A 6 -1.356 5.233 1.334 1.00 0.00 O ATOM 57 CB PRO A 6 -3.560 5.054 -0.704 1.00 0.00 C ATOM 58 CG PRO A 6 -5.091 4.901 -0.602 1.00 0.00 C ATOM 59 CD PRO A 6 -5.393 3.506 -0.027 1.00 0.00 C ATOM 0 HA PRO A 6 -2.130 3.431 -0.408 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -3.244 6.027 -0.328 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -3.234 4.992 -1.742 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -5.509 5.676 0.040 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -5.552 5.017 -1.583 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -6.082 3.566 0.816 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -5.858 2.862 -0.773 1.00 0.00 H new ATOM 67 N ARG A 7 -2.740 3.970 2.542 1.00 0.00 N ATOM 68 CA ARG A 7 -2.150 4.393 3.851 1.00 0.00 C ATOM 69 C ARG A 7 -0.651 4.022 3.778 1.00 0.00 C ATOM 70 O ARG A 7 0.203 4.662 4.361 1.00 0.00 O ATOM 71 CB ARG A 7 -2.880 3.626 4.985 1.00 0.00 C ATOM 72 CG ARG A 7 -2.582 2.098 4.919 1.00 0.00 C ATOM 73 CD ARG A 7 -3.424 1.317 5.951 1.00 0.00 C ATOM 74 NE ARG A 7 -4.841 1.238 5.473 1.00 0.00 N ATOM 75 CZ ARG A 7 -5.776 2.075 5.854 1.00 0.00 C ATOM 76 NH1 ARG A 7 -5.515 3.047 6.689 1.00 0.00 N ATOM 77 NH2 ARG A 7 -6.974 1.901 5.367 1.00 0.00 N ATOM 0 H ARG A 7 -3.514 3.309 2.616 1.00 0.00 H new ATOM 0 HA ARG A 7 -2.260 5.459 4.051 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -2.566 4.018 5.952 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -3.954 3.793 4.906 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -2.795 1.727 3.917 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -1.522 1.924 5.105 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -3.017 0.315 6.086 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -3.382 1.812 6.921 1.00 0.00 H new ATOM 0 HE ARG A 7 -5.091 0.497 4.819 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -4.571 3.164 7.056 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -6.256 3.688 6.973 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -7.154 1.136 4.716 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -7.731 2.529 5.637 1.00 0.00 H new ATOM 91 N CYS A 8 -0.426 2.967 3.035 1.00 0.00 N ATOM 92 CA CYS A 8 0.907 2.378 2.773 1.00 0.00 C ATOM 93 C CYS A 8 1.483 2.987 1.479 1.00 0.00 C ATOM 94 O CYS A 8 2.521 3.619 1.488 1.00 0.00 O ATOM 95 CB CYS A 8 0.630 0.910 2.685 1.00 0.00 C ATOM 96 SG CYS A 8 0.520 -0.017 4.234 1.00 0.00 S ATOM 0 H CYS A 8 -1.179 2.461 2.569 1.00 0.00 H new ATOM 0 HA CYS A 8 1.660 2.577 3.536 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.309 0.777 2.147 1.00 0.00 H new ATOM 0 HB3 CYS A 8 1.413 0.456 2.077 1.00 0.00 H new ATOM 101 N ALA A 9 0.762 2.757 0.410 1.00 0.00 N ATOM 102 CA ALA A 9 1.126 3.254 -0.957 1.00 0.00 C ATOM 103 C ALA A 9 2.585 3.024 -1.423 1.00 0.00 C ATOM 104 O ALA A 9 3.156 3.869 -2.088 1.00 0.00 O ATOM 105 CB ALA A 9 0.788 4.765 -1.004 1.00 0.00 C ATOM 0 H ALA A 9 -0.105 2.220 0.430 1.00 0.00 H new ATOM 0 HA ALA A 9 0.545 2.655 -1.658 1.00 0.00 H new ATOM 0 HB1 ALA A 9 1.040 5.164 -1.987 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -0.277 4.906 -0.817 1.00 0.00 H new ATOM 0 HB3 ALA A 9 1.363 5.290 -0.241 1.00 0.00 H new ATOM 111 N TRP A 10 3.158 1.895 -1.074 1.00 0.00 N ATOM 112 CA TRP A 10 4.573 1.600 -1.497 1.00 0.00 C ATOM 113 C TRP A 10 4.568 0.873 -2.853 1.00 0.00 C ATOM 114 O TRP A 10 5.315 -0.057 -3.088 1.00 0.00 O ATOM 115 CB TRP A 10 5.286 0.719 -0.417 1.00 0.00 C ATOM 116 CG TRP A 10 4.389 -0.443 0.006 1.00 0.00 C ATOM 117 CD1 TRP A 10 3.389 -0.276 0.900 1.00 0.00 C ATOM 118 CD2 TRP A 10 4.409 -1.746 -0.402 1.00 0.00 C ATOM 119 NE1 TRP A 10 2.842 -1.460 1.005 1.00 0.00 N ATOM 120 CE2 TRP A 10 3.377 -2.409 0.268 1.00 0.00 C ATOM 121 CE3 TRP A 10 5.216 -2.459 -1.290 1.00 0.00 C ATOM 122 CZ2 TRP A 10 3.153 -3.766 0.052 1.00 0.00 C ATOM 123 CZ3 TRP A 10 4.991 -3.817 -1.505 1.00 0.00 C ATOM 124 CH2 TRP A 10 3.961 -4.469 -0.835 1.00 0.00 C ATOM 0 H TRP A 10 2.712 1.166 -0.517 1.00 0.00 H new ATOM 0 HA TRP A 10 5.118 2.539 -1.597 1.00 0.00 H new ATOM 0 HB2 TRP A 10 6.225 0.334 -0.815 1.00 0.00 H new ATOM 0 HB3 TRP A 10 5.534 1.329 0.452 1.00 0.00 H new ATOM 0 HD1 TRP A 10 3.105 0.631 1.413 1.00 0.00 H new ATOM 0 HE1 TRP A 10 2.049 -1.636 1.621 1.00 0.00 H new ATOM 0 HE3 TRP A 10 6.017 -1.957 -1.812 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 2.353 -4.272 0.572 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 5.618 -4.365 -2.193 1.00 0.00 H new ATOM 0 HH2 TRP A 10 3.789 -5.522 -1.004 1.00 0.00 H new ATOM 135 N ARG A 11 3.700 1.349 -3.712 1.00 0.00 N ATOM 136 CA ARG A 11 3.528 0.787 -5.092 1.00 0.00 C ATOM 137 C ARG A 11 3.148 -0.707 -5.079 1.00 0.00 C ATOM 138 O ARG A 11 3.166 -1.348 -6.112 1.00 0.00 O ATOM 139 CB ARG A 11 4.848 0.984 -5.894 1.00 0.00 C ATOM 140 CG ARG A 11 5.197 2.489 -5.964 1.00 0.00 C ATOM 141 CD ARG A 11 6.505 2.687 -6.761 1.00 0.00 C ATOM 142 NE ARG A 11 6.317 2.173 -8.155 1.00 0.00 N ATOM 143 CZ ARG A 11 5.678 2.861 -9.070 1.00 0.00 C ATOM 144 NH1 ARG A 11 5.175 4.036 -8.792 1.00 0.00 N ATOM 145 NH2 ARG A 11 5.560 2.339 -10.259 1.00 0.00 N ATOM 0 H ARG A 11 3.081 2.133 -3.506 1.00 0.00 H new ATOM 0 HA ARG A 11 2.707 1.324 -5.566 1.00 0.00 H new ATOM 0 HB2 ARG A 11 5.660 0.435 -5.417 1.00 0.00 H new ATOM 0 HB3 ARG A 11 4.737 0.580 -6.900 1.00 0.00 H new ATOM 0 HG2 ARG A 11 4.384 3.038 -6.439 1.00 0.00 H new ATOM 0 HG3 ARG A 11 5.309 2.893 -4.958 1.00 0.00 H new ATOM 0 HD2 ARG A 11 6.774 3.743 -6.784 1.00 0.00 H new ATOM 0 HD3 ARG A 11 7.325 2.159 -6.274 1.00 0.00 H new ATOM 0 HE ARG A 11 6.698 1.259 -8.400 1.00 0.00 H new ATOM 0 HH11 ARG A 11 5.278 4.426 -7.855 1.00 0.00 H new ATOM 0 HH12 ARG A 11 4.680 4.562 -9.512 1.00 0.00 H new ATOM 0 HH21 ARG A 11 5.959 1.421 -10.455 1.00 0.00 H new ATOM 0 HH22 ARG A 11 5.069 2.849 -10.993 1.00 0.00 H new