USER MOD reduce.3.24.130724 H: found=0, std=0, add=63, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 63 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 93 TYR OH : rot 180:sc= 0 USER MOD Single : A 96 CYS SG : rot -51:sc= -0.194 USER MOD Single : A 97 THR OG1 : rot 180:sc= -0.0116 USER MOD ----------------------------------------------------------------- ATOM 27 N GLU A 89 1.397 3.086 -3.302 1.00 0.00 N ATOM 28 CA GLU A 89 0.081 3.333 -3.869 1.00 0.00 C ATOM 29 C GLU A 89 -0.982 3.222 -2.775 1.00 0.00 C ATOM 30 O GLU A 89 -0.791 2.521 -1.780 1.00 0.00 O ATOM 31 CB GLU A 89 -0.203 2.324 -4.994 1.00 0.00 C ATOM 32 CG GLU A 89 0.697 2.526 -6.225 1.00 0.00 C ATOM 33 CD GLU A 89 0.376 3.788 -7.027 1.00 0.00 C ATOM 34 OE1 GLU A 89 -0.612 4.470 -6.674 1.00 0.00 O ATOM 35 OE2 GLU A 89 1.110 4.036 -8.007 1.00 0.00 O ATOM 0 HA GLU A 89 0.053 4.339 -4.287 1.00 0.00 H new ATOM 0 HB2 GLU A 89 -0.064 1.313 -4.611 1.00 0.00 H new ATOM 0 HB3 GLU A 89 -1.247 2.410 -5.296 1.00 0.00 H new ATOM 0 HG2 GLU A 89 1.736 2.569 -5.900 1.00 0.00 H new ATOM 0 HG3 GLU A 89 0.603 1.658 -6.878 1.00 0.00 H new ATOM 42 N ILE A 90 -2.128 3.879 -2.979 1.00 0.00 N ATOM 43 CA ILE A 90 -3.282 3.761 -2.093 1.00 0.00 C ATOM 44 C ILE A 90 -3.923 2.393 -2.357 1.00 0.00 C ATOM 45 O ILE A 90 -4.979 2.287 -2.976 1.00 0.00 O ATOM 46 CB ILE A 90 -4.249 4.947 -2.293 1.00 0.00 C ATOM 47 CG1 ILE A 90 -3.495 6.285 -2.149 1.00 0.00 C ATOM 48 CG2 ILE A 90 -5.387 4.874 -1.260 1.00 0.00 C ATOM 49 CD1 ILE A 90 -4.395 7.509 -2.346 1.00 0.00 C ATOM 0 H ILE A 90 -2.278 4.509 -3.767 1.00 0.00 H new ATOM 0 HA ILE A 90 -2.989 3.810 -1.044 1.00 0.00 H new ATOM 0 HB ILE A 90 -4.671 4.889 -3.296 1.00 0.00 H new ATOM 0 HG12 ILE A 90 -3.039 6.333 -1.160 1.00 0.00 H new ATOM 0 HG13 ILE A 90 -2.684 6.318 -2.876 1.00 0.00 H new ATOM 0 HG21 ILE A 90 -6.066 5.714 -1.407 1.00 0.00 H new ATOM 0 HG22 ILE A 90 -5.933 3.939 -1.386 1.00 0.00 H new ATOM 0 HG23 ILE A 90 -4.969 4.917 -0.254 1.00 0.00 H new ATOM 0 HD11 ILE A 90 -3.804 8.418 -2.232 1.00 0.00 H new ATOM 0 HD12 ILE A 90 -4.831 7.483 -3.345 1.00 0.00 H new ATOM 0 HD13 ILE A 90 -5.191 7.499 -1.602 1.00 0.00 H new ATOM 61 N CYS A 91 -3.233 1.340 -1.925 1.00 0.00 N ATOM 62 CA CYS A 91 -3.599 -0.049 -2.145 1.00 0.00 C ATOM 63 C CYS A 91 -4.226 -0.630 -0.881 1.00 0.00 C ATOM 64 O CYS A 91 -4.026 -0.102 0.209 1.00 0.00 O ATOM 65 CB CYS A 91 -2.338 -0.826 -2.528 1.00 0.00 C ATOM 66 SG CYS A 91 -2.617 -2.570 -2.901 1.00 0.00 S ATOM 0 H CYS A 91 -2.370 1.440 -1.391 1.00 0.00 H new ATOM 0 HA CYS A 91 -4.332 -0.123 -2.949 1.00 0.00 H new ATOM 0 HB2 CYS A 91 -1.883 -0.350 -3.397 1.00 0.00 H new ATOM 0 HB3 CYS A 91 -1.619 -0.753 -1.712 1.00 0.00 H new ATOM 71 N ALA A 92 -4.966 -1.735 -1.021 1.00 0.00 N ATOM 72 CA ALA A 92 -5.539 -2.477 0.095 1.00 0.00 C ATOM 73 C ALA A 92 -4.515 -2.717 1.210 1.00 0.00 C ATOM 74 O ALA A 92 -4.850 -2.616 2.389 1.00 0.00 O ATOM 75 CB ALA A 92 -6.095 -3.808 -0.417 1.00 0.00 C ATOM 0 H ALA A 92 -5.184 -2.142 -1.931 1.00 0.00 H new ATOM 0 HA ALA A 92 -6.344 -1.881 0.525 1.00 0.00 H new ATOM 0 HB1 ALA A 92 -6.525 -4.367 0.414 1.00 0.00 H new ATOM 0 HB2 ALA A 92 -6.866 -3.617 -1.163 1.00 0.00 H new ATOM 0 HB3 ALA A 92 -5.290 -4.389 -0.867 1.00 0.00 H new ATOM 81 N TYR A 93 -3.266 -3.043 0.853 1.00 0.00 N ATOM 82 CA TYR A 93 -2.218 -3.301 1.835 1.00 0.00 C ATOM 83 C TYR A 93 -1.655 -1.965 2.348 1.00 0.00 C ATOM 84 O TYR A 93 -0.525 -1.565 2.062 1.00 0.00 O ATOM 85 CB TYR A 93 -1.158 -4.245 1.268 1.00 0.00 C ATOM 86 CG TYR A 93 -1.633 -5.469 0.499 1.00 0.00 C ATOM 87 CD1 TYR A 93 -2.900 -6.043 0.730 1.00 0.00 C ATOM 88 CD2 TYR A 93 -0.774 -6.054 -0.450 1.00 0.00 C ATOM 89 CE1 TYR A 93 -3.339 -7.125 -0.052 1.00 0.00 C ATOM 90 CE2 TYR A 93 -1.212 -7.136 -1.231 1.00 0.00 C ATOM 91 CZ TYR A 93 -2.497 -7.666 -1.039 1.00 0.00 C ATOM 92 OH TYR A 93 -2.921 -8.707 -1.809 1.00 0.00 O ATOM 0 H TYR A 93 -2.961 -3.133 -0.116 1.00 0.00 H new ATOM 0 HA TYR A 93 -2.633 -3.821 2.698 1.00 0.00 H new ATOM 0 HB2 TYR A 93 -0.512 -3.665 0.608 1.00 0.00 H new ATOM 0 HB3 TYR A 93 -0.540 -4.590 2.097 1.00 0.00 H new ATOM 0 HD1 TYR A 93 -3.535 -5.650 1.510 1.00 0.00 H new ATOM 0 HD2 TYR A 93 0.227 -5.669 -0.578 1.00 0.00 H new ATOM 0 HE1 TYR A 93 -4.323 -7.541 0.105 1.00 0.00 H new ATOM 0 HE2 TYR A 93 -0.559 -7.560 -1.980 1.00 0.00 H new ATOM 0 HH TYR A 93 -2.214 -8.956 -2.441 1.00 0.00 H new ATOM 102 N ALA A 94 -2.522 -1.282 3.095 1.00 0.00 N ATOM 103 CA ALA A 94 -2.551 0.160 3.306 1.00 0.00 C ATOM 104 C ALA A 94 -1.210 0.781 3.685 1.00 0.00 C ATOM 105 O ALA A 94 -0.829 1.807 3.123 1.00 0.00 O ATOM 106 CB ALA A 94 -3.611 0.487 4.363 1.00 0.00 C ATOM 0 H ALA A 94 -3.271 -1.755 3.601 1.00 0.00 H new ATOM 0 HA ALA A 94 -2.802 0.607 2.344 1.00 0.00 H new ATOM 0 HB1 ALA A 94 -3.640 1.564 4.528 1.00 0.00 H new ATOM 0 HB2 ALA A 94 -4.587 0.146 4.017 1.00 0.00 H new ATOM 0 HB3 ALA A 94 -3.361 -0.016 5.297 1.00 0.00 H new ATOM 112 N ALA A 95 -0.507 0.210 4.667 1.00 0.00 N ATOM 113 CA ALA A 95 0.704 0.805 5.221 1.00 0.00 C ATOM 114 C ALA A 95 1.899 0.555 4.295 1.00 0.00 C ATOM 115 O ALA A 95 2.867 -0.095 4.695 1.00 0.00 O ATOM 116 CB ALA A 95 0.935 0.257 6.634 1.00 0.00 C ATOM 0 H ALA A 95 -0.765 -0.678 5.098 1.00 0.00 H new ATOM 0 HA ALA A 95 0.587 1.886 5.294 1.00 0.00 H new ATOM 0 HB1 ALA A 95 1.839 0.699 7.052 1.00 0.00 H new ATOM 0 HB2 ALA A 95 0.083 0.508 7.265 1.00 0.00 H new ATOM 0 HB3 ALA A 95 1.047 -0.826 6.590 1.00 0.00 H new ATOM 122 N CYS A 96 1.810 1.045 3.053 1.00 0.00 N ATOM 123 CA CYS A 96 2.788 0.862 1.982 1.00 0.00 C ATOM 124 C CYS A 96 3.283 -0.587 1.911 1.00 0.00 C ATOM 125 O CYS A 96 4.459 -0.849 1.654 1.00 0.00 O ATOM 126 CB CYS A 96 3.950 1.839 2.178 1.00 0.00 C ATOM 127 SG CYS A 96 5.061 1.922 0.752 1.00 0.00 S ATOM 0 H CYS A 96 1.013 1.608 2.756 1.00 0.00 H new ATOM 0 HA CYS A 96 2.304 1.075 1.029 1.00 0.00 H new ATOM 0 HB2 CYS A 96 3.550 2.833 2.377 1.00 0.00 H new ATOM 0 HB3 CYS A 96 4.521 1.543 3.058 1.00 0.00 H new ATOM 0 HG CYS A 96 5.425 0.720 0.415 1.00 0.00 H new ATOM 132 N THR A 97 2.414 -1.555 2.213 1.00 0.00 N ATOM 133 CA THR A 97 2.887 -2.876 2.584 1.00 0.00 C ATOM 134 C THR A 97 3.103 -3.693 1.312 1.00 0.00 C ATOM 135 O THR A 97 2.280 -4.525 0.929 1.00 0.00 O ATOM 136 CB THR A 97 1.924 -3.498 3.601 1.00 0.00 C ATOM 137 OG1 THR A 97 1.564 -2.534 4.572 1.00 0.00 O ATOM 138 CG2 THR A 97 2.547 -4.704 4.307 1.00 0.00 C ATOM 0 H THR A 97 1.400 -1.446 2.207 1.00 0.00 H new ATOM 0 HA THR A 97 3.852 -2.840 3.089 1.00 0.00 H new ATOM 0 HB THR A 97 1.043 -3.835 3.055 1.00 0.00 H new ATOM 0 HG1 THR A 97 0.947 -2.936 5.219 1.00 0.00 H new ATOM 0 HG21 THR A 97 1.833 -5.117 5.020 1.00 0.00 H new ATOM 0 HG22 THR A 97 2.804 -5.464 3.570 1.00 0.00 H new ATOM 0 HG23 THR A 97 3.448 -4.391 4.835 1.00 0.00 H new ATOM 146 N GLY A 98 4.207 -3.404 0.621 1.00 0.00 N ATOM 147 CA GLY A 98 4.560 -4.013 -0.651 1.00 0.00 C ATOM 148 C GLY A 98 3.758 -3.366 -1.777 1.00 0.00 C ATOM 149 O GLY A 98 4.330 -2.791 -2.699 1.00 0.00 O ATOM 0 H GLY A 98 4.894 -2.722 0.943 1.00 0.00 H new ATOM 0 HA2 GLY A 98 5.627 -3.893 -0.838 1.00 0.00 H new ATOM 0 HA3 GLY A 98 4.360 -5.084 -0.619 1.00 0.00 H new ATOM 153 N CYS A 99 2.429 -3.450 -1.685 1.00 0.00 N ATOM 154 CA CYS A 99 1.515 -2.832 -2.637 1.00 0.00 C ATOM 155 C CYS A 99 1.198 -1.398 -2.207 1.00 0.00 C ATOM 156 O CYS A 99 1.103 -0.519 -3.119 1.00 0.00 O ATOM 157 CB CYS A 99 0.236 -3.662 -2.719 1.00 0.00 C ATOM 158 SG CYS A 99 -0.923 -3.099 -3.982 1.00 0.00 S ATOM 159 OXT CYS A 99 1.044 -1.191 -0.963 1.00 0.00 O ATOM 0 H CYS A 99 1.956 -3.956 -0.937 1.00 0.00 H new ATOM 0 HA CYS A 99 1.982 -2.798 -3.621 1.00 0.00 H new ATOM 0 HB2 CYS A 99 0.501 -4.700 -2.920 1.00 0.00 H new ATOM 0 HB3 CYS A 99 -0.261 -3.642 -1.749 1.00 0.00 H new