USER MOD reduce.3.24.130724 H: found=0, std=0, add=71, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 71 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 4 ASN :FLIP amide:sc= 1.01 F(o=-0.66,f=1) USER MOD Single : A 10 HIS :FLIP no HD1:sc= -0.348 F(o=-1,f=-0.35) USER MOD Single : A 11 TYR OH : rot -57:sc= 1.16 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 18 N CYS A 2 -3.880 1.377 3.973 1.00 0.00 N ATOM 19 CA CYS A 2 -3.535 0.207 3.106 1.00 0.00 C ATOM 20 C CYS A 2 -2.492 -0.613 3.883 1.00 0.00 C ATOM 21 O CYS A 2 -1.901 -0.115 4.823 1.00 0.00 O ATOM 22 CB CYS A 2 -2.963 0.738 1.801 1.00 0.00 C ATOM 23 SG CYS A 2 -3.091 -0.257 0.296 1.00 0.00 S ATOM 0 HA CYS A 2 -4.396 -0.418 2.869 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -3.444 1.695 1.600 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -1.905 0.941 1.968 1.00 0.00 H new ATOM 28 N CYS A 3 -2.287 -1.842 3.474 1.00 0.00 N ATOM 29 CA CYS A 3 -1.292 -2.703 4.189 1.00 0.00 C ATOM 30 C CYS A 3 -0.817 -3.902 3.351 1.00 0.00 C ATOM 31 O CYS A 3 -0.992 -5.049 3.718 1.00 0.00 O ATOM 32 CB CYS A 3 -1.946 -3.179 5.504 1.00 0.00 C ATOM 33 SG CYS A 3 -0.827 -3.867 6.745 1.00 0.00 S ATOM 0 H CYS A 3 -2.760 -2.283 2.685 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.396 -2.113 4.385 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.475 -2.336 5.949 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.695 -3.933 5.261 1.00 0.00 H new ATOM 38 N ASN A 4 -0.227 -3.580 2.232 1.00 0.00 N ATOM 39 CA ASN A 4 0.302 -4.624 1.290 1.00 0.00 C ATOM 40 C ASN A 4 1.682 -4.201 0.742 1.00 0.00 C ATOM 41 O ASN A 4 2.089 -3.069 0.920 1.00 0.00 O ATOM 42 CB ASN A 4 -0.702 -4.795 0.132 1.00 0.00 C ATOM 43 CG ASN A 4 -2.056 -5.239 0.698 1.00 0.00 C ATOM 44 OD1 ASN A 4 -2.258 -6.507 0.927 1.00 0.00 O flip ATOM 45 ND2 ASN A 4 -2.940 -4.440 0.937 1.00 0.00 N flip ATOM 0 H ASN A 4 -0.084 -2.620 1.920 1.00 0.00 H new ATOM 0 HA ASN A 4 0.423 -5.570 1.818 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -0.812 -3.856 -0.411 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -0.332 -5.533 -0.579 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -2.791 -3.446 0.761 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -3.831 -4.763 1.314 1.00 0.00 H new ATOM 52 N PRO A 5 2.376 -5.111 0.089 1.00 0.00 N ATOM 53 CA PRO A 5 3.548 -4.764 -0.767 1.00 0.00 C ATOM 54 C PRO A 5 3.015 -3.950 -1.954 1.00 0.00 C ATOM 55 O PRO A 5 3.699 -3.111 -2.508 1.00 0.00 O ATOM 56 CB PRO A 5 4.172 -6.097 -1.188 1.00 0.00 C ATOM 57 CG PRO A 5 3.347 -7.217 -0.524 1.00 0.00 C ATOM 58 CD PRO A 5 2.102 -6.577 0.108 1.00 0.00 C ATOM 0 HA PRO A 5 4.309 -4.163 -0.269 1.00 0.00 H new ATOM 0 HB2 PRO A 5 4.160 -6.202 -2.273 1.00 0.00 H new ATOM 0 HB3 PRO A 5 5.215 -6.150 -0.874 1.00 0.00 H new ATOM 0 HG2 PRO A 5 3.058 -7.966 -1.261 1.00 0.00 H new ATOM 0 HG3 PRO A 5 3.940 -7.728 0.235 1.00 0.00 H new ATOM 0 HD2 PRO A 5 1.202 -6.819 -0.458 1.00 0.00 H new ATOM 0 HD3 PRO A 5 1.945 -6.937 1.125 1.00 0.00 H new ATOM 66 N ALA A 6 1.783 -4.250 -2.284 1.00 0.00 N ATOM 67 CA ALA A 6 1.078 -3.566 -3.409 1.00 0.00 C ATOM 68 C ALA A 6 0.774 -2.129 -2.969 1.00 0.00 C ATOM 69 O ALA A 6 0.697 -1.229 -3.781 1.00 0.00 O ATOM 70 CB ALA A 6 -0.222 -4.321 -3.712 1.00 0.00 C ATOM 0 H ALA A 6 1.224 -4.958 -1.808 1.00 0.00 H new ATOM 0 HA ALA A 6 1.692 -3.552 -4.310 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -0.745 -3.830 -4.532 1.00 0.00 H new ATOM 0 HB2 ALA A 6 0.011 -5.348 -3.993 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -0.857 -4.322 -2.826 1.00 0.00 H new ATOM 76 N CYS A 7 0.613 -1.973 -1.676 1.00 0.00 N ATOM 77 CA CYS A 7 0.317 -0.643 -1.082 1.00 0.00 C ATOM 78 C CYS A 7 1.570 0.236 -1.050 1.00 0.00 C ATOM 79 O CYS A 7 1.516 1.320 -0.509 1.00 0.00 O ATOM 80 CB CYS A 7 -0.183 -0.825 0.328 1.00 0.00 C ATOM 81 SG CYS A 7 -1.731 -1.712 0.607 1.00 0.00 S ATOM 0 H CYS A 7 0.677 -2.733 -0.998 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.440 -0.156 -1.697 1.00 0.00 H new ATOM 0 HB2 CYS A 7 0.596 -1.341 0.888 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -0.289 0.166 0.769 1.00 0.00 H new ATOM 86 N GLY A 8 2.654 -0.243 -1.614 1.00 0.00 N ATOM 87 CA GLY A 8 3.937 0.536 -1.640 1.00 0.00 C ATOM 88 C GLY A 8 3.723 2.040 -1.915 1.00 0.00 C ATOM 89 O GLY A 8 4.484 2.873 -1.464 1.00 0.00 O ATOM 0 H GLY A 8 2.706 -1.156 -2.065 1.00 0.00 H new ATOM 0 HA2 GLY A 8 4.448 0.416 -0.685 1.00 0.00 H new ATOM 0 HA3 GLY A 8 4.592 0.122 -2.406 1.00 0.00 H new ATOM 93 N ARG A 9 2.678 2.319 -2.653 1.00 0.00 N ATOM 94 CA ARG A 9 2.302 3.709 -3.027 1.00 0.00 C ATOM 95 C ARG A 9 1.534 4.445 -1.911 1.00 0.00 C ATOM 96 O ARG A 9 1.816 5.595 -1.631 1.00 0.00 O ATOM 97 CB ARG A 9 1.436 3.628 -4.286 1.00 0.00 C ATOM 98 CG ARG A 9 2.173 2.960 -5.453 1.00 0.00 C ATOM 99 CD ARG A 9 3.287 3.876 -5.942 1.00 0.00 C ATOM 100 NE ARG A 9 3.963 3.220 -7.103 1.00 0.00 N ATOM 101 CZ ARG A 9 4.988 3.774 -7.700 1.00 0.00 C ATOM 102 NH1 ARG A 9 5.452 4.926 -7.293 1.00 0.00 N ATOM 103 NH2 ARG A 9 5.527 3.142 -8.705 1.00 0.00 N ATOM 0 H ARG A 9 2.048 1.608 -3.024 1.00 0.00 H new ATOM 0 HA ARG A 9 3.213 4.282 -3.198 1.00 0.00 H new ATOM 0 HB2 ARG A 9 0.527 3.069 -4.065 1.00 0.00 H new ATOM 0 HB3 ARG A 9 1.129 4.632 -4.579 1.00 0.00 H new ATOM 0 HG2 ARG A 9 2.588 2.003 -5.135 1.00 0.00 H new ATOM 0 HG3 ARG A 9 1.477 2.751 -6.265 1.00 0.00 H new ATOM 0 HD2 ARG A 9 2.880 4.843 -6.237 1.00 0.00 H new ATOM 0 HD3 ARG A 9 4.003 4.062 -5.142 1.00 0.00 H new ATOM 0 HE ARG A 9 3.618 2.320 -7.438 1.00 0.00 H new ATOM 0 HH11 ARG A 9 5.015 5.402 -6.504 1.00 0.00 H new ATOM 0 HH12 ARG A 9 6.251 5.349 -7.765 1.00 0.00 H new ATOM 0 HH21 ARG A 9 5.149 2.243 -9.004 1.00 0.00 H new ATOM 0 HH22 ARG A 9 6.327 3.546 -9.192 1.00 0.00 H new ATOM 117 N HIS A 10 0.592 3.756 -1.311 1.00 0.00 N ATOM 118 CA HIS A 10 -0.241 4.348 -0.211 1.00 0.00 C ATOM 119 C HIS A 10 -0.300 3.434 1.034 1.00 0.00 C ATOM 120 O HIS A 10 -1.340 3.233 1.629 1.00 0.00 O ATOM 121 CB HIS A 10 -1.653 4.602 -0.810 1.00 0.00 C ATOM 122 CG HIS A 10 -2.570 5.390 0.145 1.00 0.00 C ATOM 123 ND1 HIS A 10 -2.377 5.866 1.434 1.00 0.00 N flip ATOM 124 CD2 HIS A 10 -3.773 5.760 -0.147 1.00 0.00 C flip ATOM 125 CE1 HIS A 10 -3.457 6.493 1.856 1.00 0.00 C flip ATOM 126 NE2 HIS A 10 -4.291 6.402 0.851 1.00 0.00 N flip ATOM 0 H HIS A 10 0.360 2.790 -1.541 1.00 0.00 H new ATOM 0 HA HIS A 10 0.202 5.279 0.143 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -1.553 5.151 -1.746 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -2.119 3.646 -1.049 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -4.272 5.563 -1.084 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -3.617 6.972 2.811 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -5.234 6.790 0.854 1.00 0.00 H new ATOM 134 N TYR A 11 0.840 2.904 1.388 1.00 0.00 N ATOM 135 CA TYR A 11 0.942 1.999 2.582 1.00 0.00 C ATOM 136 C TYR A 11 0.749 2.836 3.841 1.00 0.00 C ATOM 137 O TYR A 11 0.995 4.027 3.837 1.00 0.00 O ATOM 138 CB TYR A 11 2.317 1.348 2.581 1.00 0.00 C ATOM 139 CG TYR A 11 2.599 0.469 3.808 1.00 0.00 C ATOM 140 CD1 TYR A 11 2.285 -0.876 3.799 1.00 0.00 C ATOM 141 CD2 TYR A 11 3.189 1.013 4.933 1.00 0.00 C ATOM 142 CE1 TYR A 11 2.561 -1.662 4.897 1.00 0.00 C ATOM 143 CE2 TYR A 11 3.465 0.226 6.029 1.00 0.00 C ATOM 144 CZ TYR A 11 3.153 -1.116 6.020 1.00 0.00 C ATOM 145 OH TYR A 11 3.434 -1.902 7.119 1.00 0.00 O ATOM 0 H TYR A 11 1.720 3.059 0.897 1.00 0.00 H new ATOM 0 HA TYR A 11 0.180 1.221 2.549 1.00 0.00 H new ATOM 0 HB2 TYR A 11 2.418 0.740 1.682 1.00 0.00 H new ATOM 0 HB3 TYR A 11 3.076 2.128 2.525 1.00 0.00 H new ATOM 0 HD1 TYR A 11 1.821 -1.314 2.928 1.00 0.00 H new ATOM 0 HD2 TYR A 11 3.436 2.064 4.953 1.00 0.00 H new ATOM 0 HE1 TYR A 11 2.313 -2.713 4.880 1.00 0.00 H new ATOM 0 HE2 TYR A 11 3.929 0.663 6.901 1.00 0.00 H new ATOM 0 HH TYR A 11 2.610 -2.325 7.438 1.00 0.00 H new ATOM 155 N SER A 12 0.320 2.166 4.875 1.00 0.00 N ATOM 156 CA SER A 12 0.078 2.855 6.180 1.00 0.00 C ATOM 157 C SER A 12 -0.291 1.834 7.266 1.00 0.00 C ATOM 158 O SER A 12 -1.404 1.817 7.760 1.00 0.00 O ATOM 159 CB SER A 12 -1.066 3.880 5.976 1.00 0.00 C ATOM 160 OG SER A 12 -1.186 4.555 7.221 1.00 0.00 O ATOM 0 H SER A 12 0.125 1.165 4.875 1.00 0.00 H new ATOM 0 HA SER A 12 0.982 3.368 6.509 1.00 0.00 H new ATOM 0 HB2 SER A 12 -0.832 4.577 5.171 1.00 0.00 H new ATOM 0 HB3 SER A 12 -1.997 3.382 5.706 1.00 0.00 H new ATOM 0 HG SER A 12 -1.898 5.226 7.162 1.00 0.00 H new ATOM 166 N CYS A 13 0.660 1.001 7.608 1.00 0.00 N ATOM 167 CA CYS A 13 0.404 -0.031 8.659 1.00 0.00 C ATOM 168 C CYS A 13 1.729 -0.549 9.238 1.00 0.00 C ATOM 169 O CYS A 13 1.823 -1.641 9.760 1.00 0.00 O ATOM 170 CB CYS A 13 -0.395 -1.176 8.020 1.00 0.00 C ATOM 171 SG CYS A 13 0.456 -2.318 6.910 1.00 0.00 S ATOM 0 H CYS A 13 1.598 0.991 7.207 1.00 0.00 H new ATOM 0 HA CYS A 13 -0.165 0.404 9.481 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -0.831 -1.764 8.827 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -1.222 -0.732 7.466 1.00 0.00 H new