USER MOD reduce.3.24.130724 H: found=0, std=0, add=73, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 76 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 87 THR OG1 : rot 180:sc= 0.175 USER MOD Single : A 93 TYR OH : rot 180:sc= 0 USER MOD Single : A 97 THR OG1 : rot 180:sc= 0.12 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 87 2.428 5.240 4.495 1.00 0.00 N ATOM 2 CA THR A 87 1.525 5.590 3.412 1.00 0.00 C ATOM 3 C THR A 87 1.994 4.825 2.173 1.00 0.00 C ATOM 4 O THR A 87 2.944 4.045 2.264 1.00 0.00 O ATOM 5 CB THR A 87 1.475 7.116 3.208 1.00 0.00 C ATOM 6 OG1 THR A 87 0.499 7.442 2.239 1.00 0.00 O ATOM 7 CG2 THR A 87 2.824 7.699 2.773 1.00 0.00 C ATOM 0 HA THR A 87 0.498 5.304 3.638 1.00 0.00 H new ATOM 0 HB THR A 87 1.219 7.554 4.173 1.00 0.00 H new ATOM 0 HG1 THR A 87 0.472 8.414 2.116 1.00 0.00 H new ATOM 0 HG21 THR A 87 2.730 8.777 2.644 1.00 0.00 H new ATOM 0 HG22 THR A 87 3.574 7.489 3.535 1.00 0.00 H new ATOM 0 HG23 THR A 87 3.129 7.246 1.830 1.00 0.00 H new ATOM 17 N CYS A 88 1.337 5.048 1.034 1.00 0.00 N ATOM 18 CA CYS A 88 1.521 4.303 -0.203 1.00 0.00 C ATOM 19 C CYS A 88 0.636 4.949 -1.271 1.00 0.00 C ATOM 20 O CYS A 88 -0.107 5.881 -0.963 1.00 0.00 O ATOM 21 CB CYS A 88 1.099 2.844 0.013 1.00 0.00 C ATOM 22 SG CYS A 88 1.622 1.668 -1.248 1.00 0.00 S ATOM 0 H CYS A 88 0.635 5.783 0.949 1.00 0.00 H new ATOM 0 HA CYS A 88 2.565 4.321 -0.515 1.00 0.00 H new ATOM 0 HB2 CYS A 88 1.492 2.513 0.974 1.00 0.00 H new ATOM 0 HB3 CYS A 88 0.012 2.809 0.084 1.00 0.00 H new ATOM 27 N GLU A 89 0.674 4.441 -2.507 1.00 0.00 N ATOM 28 CA GLU A 89 -0.378 4.676 -3.485 1.00 0.00 C ATOM 29 C GLU A 89 -1.689 4.016 -3.020 1.00 0.00 C ATOM 30 O GLU A 89 -1.791 3.539 -1.889 1.00 0.00 O ATOM 31 CB GLU A 89 0.093 4.165 -4.859 1.00 0.00 C ATOM 32 CG GLU A 89 0.288 2.641 -4.908 1.00 0.00 C ATOM 33 CD GLU A 89 0.746 2.192 -6.292 1.00 0.00 C ATOM 34 OE1 GLU A 89 -0.125 2.144 -7.186 1.00 0.00 O ATOM 35 OE2 GLU A 89 1.959 1.924 -6.430 1.00 0.00 O ATOM 0 H GLU A 89 1.436 3.857 -2.851 1.00 0.00 H new ATOM 0 HA GLU A 89 -0.583 5.742 -3.579 1.00 0.00 H new ATOM 0 HB2 GLU A 89 -0.636 4.455 -5.616 1.00 0.00 H new ATOM 0 HB3 GLU A 89 1.033 4.653 -5.117 1.00 0.00 H new ATOM 0 HG2 GLU A 89 1.024 2.341 -4.162 1.00 0.00 H new ATOM 0 HG3 GLU A 89 -0.647 2.143 -4.651 1.00 0.00 H new ATOM 42 N ILE A 90 -2.692 3.949 -3.901 1.00 0.00 N ATOM 43 CA ILE A 90 -3.978 3.324 -3.605 1.00 0.00 C ATOM 44 C ILE A 90 -3.796 1.798 -3.570 1.00 0.00 C ATOM 45 O ILE A 90 -4.187 1.087 -4.493 1.00 0.00 O ATOM 46 CB ILE A 90 -5.052 3.791 -4.614 1.00 0.00 C ATOM 47 CG1 ILE A 90 -5.077 5.331 -4.709 1.00 0.00 C ATOM 48 CG2 ILE A 90 -6.437 3.275 -4.186 1.00 0.00 C ATOM 49 CD1 ILE A 90 -6.138 5.862 -5.678 1.00 0.00 C ATOM 0 H ILE A 90 -2.631 4.330 -4.845 1.00 0.00 H new ATOM 0 HA ILE A 90 -4.337 3.634 -2.623 1.00 0.00 H new ATOM 0 HB ILE A 90 -4.802 3.385 -5.594 1.00 0.00 H new ATOM 0 HG12 ILE A 90 -5.260 5.746 -3.718 1.00 0.00 H new ATOM 0 HG13 ILE A 90 -4.096 5.684 -5.026 1.00 0.00 H new ATOM 0 HG21 ILE A 90 -7.187 3.609 -4.903 1.00 0.00 H new ATOM 0 HG22 ILE A 90 -6.425 2.186 -4.154 1.00 0.00 H new ATOM 0 HG23 ILE A 90 -6.681 3.664 -3.198 1.00 0.00 H new ATOM 0 HD11 ILE A 90 -6.101 6.951 -5.697 1.00 0.00 H new ATOM 0 HD12 ILE A 90 -5.943 5.475 -6.678 1.00 0.00 H new ATOM 0 HD13 ILE A 90 -7.126 5.538 -5.349 1.00 0.00 H new ATOM 61 N CYS A 91 -3.178 1.307 -2.496 1.00 0.00 N ATOM 62 CA CYS A 91 -2.909 -0.097 -2.230 1.00 0.00 C ATOM 63 C CYS A 91 -3.788 -0.567 -1.078 1.00 0.00 C ATOM 64 O CYS A 91 -4.095 0.209 -0.176 1.00 0.00 O ATOM 65 CB CYS A 91 -1.437 -0.271 -1.840 1.00 0.00 C ATOM 66 SG CYS A 91 -0.303 -0.530 -3.220 1.00 0.00 S ATOM 0 H CYS A 91 -2.835 1.914 -1.752 1.00 0.00 H new ATOM 0 HA CYS A 91 -3.123 -0.684 -3.123 1.00 0.00 H new ATOM 0 HB2 CYS A 91 -1.117 0.613 -1.288 1.00 0.00 H new ATOM 0 HB3 CYS A 91 -1.356 -1.119 -1.159 1.00 0.00 H new ATOM 71 N ALA A 92 -4.153 -1.855 -1.080 1.00 0.00 N ATOM 72 CA ALA A 92 -4.834 -2.475 0.051 1.00 0.00 C ATOM 73 C ALA A 92 -3.969 -2.327 1.305 1.00 0.00 C ATOM 74 O ALA A 92 -4.432 -1.869 2.349 1.00 0.00 O ATOM 75 CB ALA A 92 -5.117 -3.949 -0.259 1.00 0.00 C ATOM 0 H ALA A 92 -3.984 -2.488 -1.862 1.00 0.00 H new ATOM 0 HA ALA A 92 -5.788 -1.979 0.229 1.00 0.00 H new ATOM 0 HB1 ALA A 92 -5.626 -4.408 0.589 1.00 0.00 H new ATOM 0 HB2 ALA A 92 -5.750 -4.020 -1.144 1.00 0.00 H new ATOM 0 HB3 ALA A 92 -4.177 -4.469 -0.443 1.00 0.00 H new ATOM 81 N TYR A 93 -2.686 -2.675 1.185 1.00 0.00 N ATOM 82 CA TYR A 93 -1.710 -2.319 2.195 1.00 0.00 C ATOM 83 C TYR A 93 -1.500 -0.807 2.154 1.00 0.00 C ATOM 84 O TYR A 93 -0.653 -0.313 1.414 1.00 0.00 O ATOM 85 CB TYR A 93 -0.390 -3.062 1.971 1.00 0.00 C ATOM 86 CG TYR A 93 -0.490 -4.570 2.064 1.00 0.00 C ATOM 87 CD1 TYR A 93 -0.706 -5.185 3.311 1.00 0.00 C ATOM 88 CD2 TYR A 93 -0.350 -5.363 0.911 1.00 0.00 C ATOM 89 CE1 TYR A 93 -0.747 -6.586 3.409 1.00 0.00 C ATOM 90 CE2 TYR A 93 -0.394 -6.762 1.007 1.00 0.00 C ATOM 91 CZ TYR A 93 -0.579 -7.374 2.257 1.00 0.00 C ATOM 92 OH TYR A 93 -0.605 -8.734 2.346 1.00 0.00 O ATOM 0 H TYR A 93 -2.308 -3.202 0.398 1.00 0.00 H new ATOM 0 HA TYR A 93 -2.078 -2.612 3.178 1.00 0.00 H new ATOM 0 HB2 TYR A 93 -0.002 -2.797 0.988 1.00 0.00 H new ATOM 0 HB3 TYR A 93 0.337 -2.714 2.705 1.00 0.00 H new ATOM 0 HD1 TYR A 93 -0.841 -4.579 4.195 1.00 0.00 H new ATOM 0 HD2 TYR A 93 -0.208 -4.894 -0.051 1.00 0.00 H new ATOM 0 HE1 TYR A 93 -0.907 -7.057 4.368 1.00 0.00 H new ATOM 0 HE2 TYR A 93 -0.286 -7.368 0.120 1.00 0.00 H new ATOM 0 HH TYR A 93 -0.474 -9.123 1.456 1.00 0.00 H new ATOM 102 N ALA A 94 -2.255 -0.078 2.974 1.00 0.00 N ATOM 103 CA ALA A 94 -2.123 1.369 3.120 1.00 0.00 C ATOM 104 C ALA A 94 -0.671 1.784 3.390 1.00 0.00 C ATOM 105 O ALA A 94 -0.225 2.820 2.908 1.00 0.00 O ATOM 106 CB ALA A 94 -3.043 1.851 4.244 1.00 0.00 C ATOM 0 H ALA A 94 -2.984 -0.481 3.562 1.00 0.00 H new ATOM 0 HA ALA A 94 -2.418 1.838 2.182 1.00 0.00 H new ATOM 0 HB1 ALA A 94 -2.946 2.931 4.355 1.00 0.00 H new ATOM 0 HB2 ALA A 94 -4.076 1.602 4.001 1.00 0.00 H new ATOM 0 HB3 ALA A 94 -2.763 1.364 5.178 1.00 0.00 H new ATOM 112 N ALA A 95 0.069 0.968 4.153 1.00 0.00 N ATOM 113 CA ALA A 95 1.477 1.198 4.468 1.00 0.00 C ATOM 114 C ALA A 95 2.422 0.516 3.465 1.00 0.00 C ATOM 115 O ALA A 95 3.599 0.331 3.759 1.00 0.00 O ATOM 116 CB ALA A 95 1.746 0.726 5.899 1.00 0.00 C ATOM 0 H ALA A 95 -0.304 0.117 4.573 1.00 0.00 H new ATOM 0 HA ALA A 95 1.681 2.266 4.389 1.00 0.00 H new ATOM 0 HB1 ALA A 95 2.794 0.893 6.146 1.00 0.00 H new ATOM 0 HB2 ALA A 95 1.117 1.286 6.591 1.00 0.00 H new ATOM 0 HB3 ALA A 95 1.519 -0.337 5.980 1.00 0.00 H new ATOM 122 N CYS A 96 1.926 0.138 2.280 1.00 0.00 N ATOM 123 CA CYS A 96 2.712 -0.338 1.141 1.00 0.00 C ATOM 124 C CYS A 96 3.306 -1.737 1.343 1.00 0.00 C ATOM 125 O CYS A 96 4.030 -2.228 0.476 1.00 0.00 O ATOM 126 CB CYS A 96 3.776 0.711 0.753 1.00 0.00 C ATOM 127 SG CYS A 96 3.667 1.432 -0.906 1.00 0.00 S ATOM 0 H CYS A 96 0.925 0.157 2.083 1.00 0.00 H new ATOM 0 HA CYS A 96 2.025 -0.456 0.303 1.00 0.00 H new ATOM 0 HB2 CYS A 96 3.728 1.524 1.478 1.00 0.00 H new ATOM 0 HB3 CYS A 96 4.758 0.249 0.856 1.00 0.00 H new ATOM 132 N THR A 97 2.977 -2.398 2.458 1.00 0.00 N ATOM 133 CA THR A 97 3.510 -3.666 2.935 1.00 0.00 C ATOM 134 C THR A 97 3.251 -4.836 1.973 1.00 0.00 C ATOM 135 O THR A 97 2.466 -5.734 2.268 1.00 0.00 O ATOM 136 CB THR A 97 2.897 -3.915 4.327 1.00 0.00 C ATOM 137 OG1 THR A 97 2.668 -2.672 4.970 1.00 0.00 O ATOM 138 CG2 THR A 97 3.816 -4.778 5.194 1.00 0.00 C ATOM 0 H THR A 97 2.275 -2.025 3.097 1.00 0.00 H new ATOM 0 HA THR A 97 4.597 -3.605 2.994 1.00 0.00 H new ATOM 0 HB THR A 97 1.956 -4.448 4.195 1.00 0.00 H new ATOM 0 HG1 THR A 97 2.277 -2.829 5.855 1.00 0.00 H new ATOM 0 HG21 THR A 97 3.355 -4.935 6.169 1.00 0.00 H new ATOM 0 HG22 THR A 97 3.975 -5.741 4.709 1.00 0.00 H new ATOM 0 HG23 THR A 97 4.774 -4.274 5.323 1.00 0.00 H new ATOM 146 N GLY A 98 3.937 -4.840 0.832 1.00 0.00 N ATOM 147 CA GLY A 98 3.780 -5.829 -0.222 1.00 0.00 C ATOM 148 C GLY A 98 2.766 -5.372 -1.272 1.00 0.00 C ATOM 149 O GLY A 98 2.086 -6.203 -1.867 1.00 0.00 O ATOM 0 H GLY A 98 4.638 -4.132 0.613 1.00 0.00 H new ATOM 0 HA2 GLY A 98 4.743 -6.010 -0.699 1.00 0.00 H new ATOM 0 HA3 GLY A 98 3.456 -6.775 0.211 1.00 0.00 H new ATOM 153 N CYS A 99 2.676 -4.061 -1.524 1.00 0.00 N ATOM 154 CA CYS A 99 1.944 -3.525 -2.672 1.00 0.00 C ATOM 155 C CYS A 99 2.559 -2.195 -3.087 1.00 0.00 C ATOM 156 O CYS A 99 2.833 -1.382 -2.150 1.00 0.00 O ATOM 157 CB CYS A 99 0.457 -3.374 -2.345 1.00 0.00 C ATOM 158 SG CYS A 99 -0.532 -2.557 -3.623 1.00 0.00 S ATOM 159 OXT CYS A 99 2.762 -1.999 -4.326 1.00 0.00 O ATOM 0 H CYS A 99 3.108 -3.346 -0.939 1.00 0.00 H new ATOM 0 HA CYS A 99 2.022 -4.222 -3.507 1.00 0.00 H new ATOM 0 HB2 CYS A 99 0.039 -4.364 -2.162 1.00 0.00 H new ATOM 0 HB3 CYS A 99 0.360 -2.810 -1.417 1.00 0.00 H new TER 164 CYS A 99