USER MOD reduce.3.24.130724 H: found=0, std=0, add=57, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 55 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 3 CYS SG : rot -44:sc= 0.168! USER MOD Single : A 10 HIS : no HD1:sc= 0 X(o=0,f=-0.0078) USER MOD Single : A 11 TYR OH : rot 15:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 17 N CYS A 2 -1.654 4.816 1.615 1.00 0.00 N ATOM 18 CA CYS A 2 -0.777 3.840 0.992 1.00 0.00 C ATOM 19 C CYS A 2 -0.038 4.524 -0.160 1.00 0.00 C ATOM 20 O CYS A 2 -0.630 4.812 -1.198 1.00 0.00 O ATOM 21 CB CYS A 2 -1.549 2.605 0.521 1.00 0.00 C ATOM 22 SG CYS A 2 -1.419 1.152 1.626 1.00 0.00 S ATOM 0 HA CYS A 2 -0.054 3.479 1.723 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -2.601 2.870 0.415 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -1.189 2.324 -0.469 1.00 0.00 H new ATOM 27 N CYS A 3 1.246 4.763 0.063 1.00 0.00 N ATOM 28 CA CYS A 3 2.073 5.408 -0.943 1.00 0.00 C ATOM 29 C CYS A 3 3.513 4.921 -0.766 1.00 0.00 C ATOM 30 O CYS A 3 4.455 5.701 -0.894 1.00 0.00 O ATOM 31 CB CYS A 3 1.972 6.933 -0.865 1.00 0.00 C ATOM 32 SG CYS A 3 3.106 7.834 -1.983 1.00 0.00 S ATOM 0 H CYS A 3 1.734 4.522 0.926 1.00 0.00 H new ATOM 0 HA CYS A 3 1.719 5.137 -1.937 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.948 7.228 -1.094 1.00 0.00 H new ATOM 0 HB3 CYS A 3 2.171 7.245 0.160 1.00 0.00 H new ATOM 0 HG CYS A 3 4.284 7.287 -1.939 1.00 0.00 H new ATOM 69 N PRO A 5 6.033 1.016 -1.811 1.00 0.00 N ATOM 70 CA PRO A 5 6.081 -0.271 -2.485 1.00 0.00 C ATOM 71 C PRO A 5 6.060 -1.420 -1.475 1.00 0.00 C ATOM 72 O PRO A 5 6.105 -2.588 -1.857 1.00 0.00 O ATOM 73 CB PRO A 5 7.353 -0.233 -3.316 1.00 0.00 C ATOM 74 CG PRO A 5 8.206 0.876 -2.723 1.00 0.00 C ATOM 75 CD PRO A 5 7.321 1.704 -1.804 1.00 0.00 C ATOM 0 HA PRO A 5 5.212 -0.446 -3.119 1.00 0.00 H new ATOM 0 HB2 PRO A 5 7.874 -1.190 -3.277 1.00 0.00 H new ATOM 0 HB3 PRO A 5 7.129 -0.035 -4.364 1.00 0.00 H new ATOM 0 HG2 PRO A 5 9.046 0.457 -2.169 1.00 0.00 H new ATOM 0 HG3 PRO A 5 8.625 1.499 -3.513 1.00 0.00 H new ATOM 0 HD2 PRO A 5 7.736 1.758 -0.797 1.00 0.00 H new ATOM 0 HD3 PRO A 5 7.225 2.728 -2.164 1.00 0.00 H new ATOM 83 N ALA A 6 5.993 -1.048 -0.205 1.00 0.00 N ATOM 84 CA ALA A 6 5.966 -2.033 0.863 1.00 0.00 C ATOM 85 C ALA A 6 4.523 -2.229 1.334 1.00 0.00 C ATOM 86 O ALA A 6 4.277 -2.919 2.322 1.00 0.00 O ATOM 87 CB ALA A 6 6.892 -1.584 1.995 1.00 0.00 C ATOM 0 H ALA A 6 5.957 -0.078 0.108 1.00 0.00 H new ATOM 0 HA ALA A 6 6.330 -2.996 0.506 1.00 0.00 H new ATOM 0 HB1 ALA A 6 6.872 -2.323 2.796 1.00 0.00 H new ATOM 0 HB2 ALA A 6 7.909 -1.487 1.616 1.00 0.00 H new ATOM 0 HB3 ALA A 6 6.555 -0.622 2.380 1.00 0.00 H new ATOM 93 N CYS A 7 3.607 -1.610 0.604 1.00 0.00 N ATOM 94 CA CYS A 7 2.195 -1.708 0.934 1.00 0.00 C ATOM 95 C CYS A 7 1.654 -3.012 0.345 1.00 0.00 C ATOM 96 O CYS A 7 0.577 -3.469 0.726 1.00 0.00 O ATOM 97 CB CYS A 7 1.413 -0.490 0.440 1.00 0.00 C ATOM 98 SG CYS A 7 0.798 0.616 1.762 1.00 0.00 S ATOM 0 H CYS A 7 3.815 -1.039 -0.215 1.00 0.00 H new ATOM 0 HA CYS A 7 2.072 -1.721 2.017 1.00 0.00 H new ATOM 0 HB2 CYS A 7 2.051 0.087 -0.229 1.00 0.00 H new ATOM 0 HB3 CYS A 7 0.564 -0.836 -0.149 1.00 0.00 H new ATOM 103 N GLY A 8 2.425 -3.574 -0.574 1.00 0.00 N ATOM 104 CA GLY A 8 2.036 -4.817 -1.219 1.00 0.00 C ATOM 105 C GLY A 8 1.405 -4.550 -2.588 1.00 0.00 C ATOM 106 O GLY A 8 2.074 -4.064 -3.499 1.00 0.00 O ATOM 0 H GLY A 8 3.317 -3.192 -0.888 1.00 0.00 H new ATOM 0 HA2 GLY A 8 2.909 -5.459 -1.336 1.00 0.00 H new ATOM 0 HA3 GLY A 8 1.328 -5.353 -0.587 1.00 0.00 H new ATOM 110 N ARG A 9 0.126 -4.879 -2.689 1.00 0.00 N ATOM 111 CA ARG A 9 -0.602 -4.681 -3.930 1.00 0.00 C ATOM 112 C ARG A 9 -1.696 -3.628 -3.742 1.00 0.00 C ATOM 113 O ARG A 9 -2.501 -3.396 -4.643 1.00 0.00 O ATOM 114 CB ARG A 9 -1.238 -5.987 -4.410 1.00 0.00 C ATOM 115 CG ARG A 9 -2.386 -6.409 -3.491 1.00 0.00 C ATOM 116 CD ARG A 9 -2.815 -7.850 -3.774 1.00 0.00 C ATOM 117 NE ARG A 9 -4.231 -8.042 -3.389 1.00 0.00 N ATOM 118 CZ ARG A 9 -5.266 -7.398 -3.968 1.00 0.00 C ATOM 119 NH1 ARG A 9 -5.052 -6.515 -4.966 1.00 0.00 N ATOM 120 NH2 ARG A 9 -6.492 -7.646 -3.545 1.00 0.00 N ATOM 0 H ARG A 9 -0.425 -5.282 -1.931 1.00 0.00 H new ATOM 0 HA ARG A 9 0.110 -4.339 -4.681 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -1.609 -5.862 -5.427 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -0.484 -6.773 -4.440 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -2.076 -6.316 -2.450 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -3.234 -5.739 -3.632 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -2.684 -8.076 -4.832 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -2.182 -8.542 -3.219 1.00 0.00 H new ATOM 0 HE ARG A 9 -4.438 -8.702 -2.639 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -4.102 -6.330 -5.288 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -5.840 -6.033 -5.398 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -6.646 -8.316 -2.791 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -7.285 -7.168 -3.972 1.00 0.00 H new ATOM 133 N HIS A 10 -1.690 -3.019 -2.566 1.00 0.00 N ATOM 134 CA HIS A 10 -2.672 -1.996 -2.248 1.00 0.00 C ATOM 135 C HIS A 10 -2.019 -0.615 -2.327 1.00 0.00 C ATOM 136 O HIS A 10 -2.406 0.301 -1.603 1.00 0.00 O ATOM 137 CB HIS A 10 -3.320 -2.268 -0.889 1.00 0.00 C ATOM 138 CG HIS A 10 -4.811 -2.498 -0.954 1.00 0.00 C ATOM 139 ND1 HIS A 10 -5.375 -3.572 -1.621 1.00 0.00 N ATOM 140 CD2 HIS A 10 -5.847 -1.784 -0.429 1.00 0.00 C ATOM 141 CE1 HIS A 10 -6.692 -3.496 -1.497 1.00 0.00 C ATOM 142 NE2 HIS A 10 -6.983 -2.387 -0.758 1.00 0.00 N ATOM 0 H HIS A 10 -1.021 -3.214 -1.821 1.00 0.00 H new ATOM 0 HA HIS A 10 -3.478 -2.021 -2.981 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -2.847 -3.142 -0.441 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -3.121 -1.424 -0.228 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -5.758 -0.880 0.156 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -7.409 -4.190 -1.909 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -7.919 -2.073 -0.501 1.00 0.00 H new ATOM 150 N TYR A 11 -1.039 -0.509 -3.213 1.00 0.00 N ATOM 151 CA TYR A 11 -0.328 0.745 -3.396 1.00 0.00 C ATOM 152 C TYR A 11 -1.194 1.763 -4.141 1.00 0.00 C ATOM 153 O TYR A 11 -1.411 1.636 -5.345 1.00 0.00 O ATOM 154 CB TYR A 11 0.897 0.414 -4.250 1.00 0.00 C ATOM 155 CG TYR A 11 2.059 1.395 -4.079 1.00 0.00 C ATOM 156 CD1 TYR A 11 1.805 2.737 -3.883 1.00 0.00 C ATOM 157 CD2 TYR A 11 3.360 0.938 -4.121 1.00 0.00 C ATOM 158 CE1 TYR A 11 2.898 3.661 -3.722 1.00 0.00 C ATOM 159 CE2 TYR A 11 4.453 1.862 -3.959 1.00 0.00 C ATOM 160 CZ TYR A 11 4.168 3.178 -3.768 1.00 0.00 C ATOM 161 OH TYR A 11 5.200 4.050 -3.616 1.00 0.00 O ATOM 0 H TYR A 11 -0.721 -1.271 -3.812 1.00 0.00 H new ATOM 0 HA TYR A 11 -0.061 1.179 -2.432 1.00 0.00 H new ATOM 0 HB2 TYR A 11 1.242 -0.589 -3.999 1.00 0.00 H new ATOM 0 HB3 TYR A 11 0.602 0.396 -5.299 1.00 0.00 H new ATOM 0 HD1 TYR A 11 0.786 3.095 -3.850 1.00 0.00 H new ATOM 0 HD2 TYR A 11 3.559 -0.112 -4.275 1.00 0.00 H new ATOM 0 HE1 TYR A 11 2.713 4.714 -3.568 1.00 0.00 H new ATOM 0 HE2 TYR A 11 5.476 1.517 -3.989 1.00 0.00 H new ATOM 0 HH TYR A 11 4.863 4.897 -3.256 1.00 0.00 H new