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 -18:sc= 0.699 USER MOD Single : A 93 TYR OH : rot -146:sc= 1.19 USER MOD Single : A 97 THR OG1 : rot -177:sc= 0.412 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 87 3.297 8.015 0.984 1.00 0.00 N ATOM 2 CA THR A 87 2.743 8.250 -0.339 1.00 0.00 C ATOM 3 C THR A 87 2.739 6.952 -1.159 1.00 0.00 C ATOM 4 O THR A 87 3.388 6.848 -2.199 1.00 0.00 O ATOM 5 CB THR A 87 3.579 9.370 -0.981 1.00 0.00 C ATOM 6 OG1 THR A 87 4.932 9.234 -0.572 1.00 0.00 O ATOM 7 CG2 THR A 87 3.086 10.739 -0.501 1.00 0.00 C ATOM 0 HA THR A 87 1.701 8.565 -0.292 1.00 0.00 H new ATOM 0 HB THR A 87 3.486 9.296 -2.065 1.00 0.00 H new ATOM 0 HG1 THR A 87 4.977 8.664 0.224 1.00 0.00 H new ATOM 0 HG21 THR A 87 3.685 11.524 -0.962 1.00 0.00 H new ATOM 0 HG22 THR A 87 2.041 10.868 -0.782 1.00 0.00 H new ATOM 0 HG23 THR A 87 3.181 10.800 0.583 1.00 0.00 H new ATOM 17 N CYS A 88 1.995 5.951 -0.684 1.00 0.00 N ATOM 18 CA CYS A 88 1.825 4.689 -1.386 1.00 0.00 C ATOM 19 C CYS A 88 1.027 4.898 -2.675 1.00 0.00 C ATOM 20 O CYS A 88 0.261 5.856 -2.785 1.00 0.00 O ATOM 21 CB CYS A 88 1.091 3.690 -0.494 1.00 0.00 C ATOM 22 SG CYS A 88 1.196 1.990 -1.103 1.00 0.00 S ATOM 0 H CYS A 88 1.494 5.999 0.203 1.00 0.00 H new ATOM 0 HA CYS A 88 2.811 4.299 -1.636 1.00 0.00 H new ATOM 0 HB2 CYS A 88 1.507 3.736 0.513 1.00 0.00 H new ATOM 0 HB3 CYS A 88 0.043 3.979 -0.419 1.00 0.00 H new ATOM 27 N GLU A 89 1.156 3.975 -3.628 1.00 0.00 N ATOM 28 CA GLU A 89 0.170 3.832 -4.686 1.00 0.00 C ATOM 29 C GLU A 89 -1.155 3.341 -4.080 1.00 0.00 C ATOM 30 O GLU A 89 -1.219 2.982 -2.902 1.00 0.00 O ATOM 31 CB GLU A 89 0.705 2.899 -5.784 1.00 0.00 C ATOM 32 CG GLU A 89 1.209 1.556 -5.234 1.00 0.00 C ATOM 33 CD GLU A 89 1.437 0.529 -6.342 1.00 0.00 C ATOM 34 OE1 GLU A 89 0.498 0.331 -7.141 1.00 0.00 O ATOM 35 OE2 GLU A 89 2.548 -0.044 -6.362 1.00 0.00 O ATOM 0 H GLU A 89 1.934 3.318 -3.685 1.00 0.00 H new ATOM 0 HA GLU A 89 -0.022 4.795 -5.160 1.00 0.00 H new ATOM 0 HB2 GLU A 89 -0.084 2.714 -6.513 1.00 0.00 H new ATOM 0 HB3 GLU A 89 1.517 3.397 -6.313 1.00 0.00 H new ATOM 0 HG2 GLU A 89 2.140 1.714 -4.690 1.00 0.00 H new ATOM 0 HG3 GLU A 89 0.486 1.163 -4.520 1.00 0.00 H new ATOM 42 N ILE A 90 -2.227 3.323 -4.874 1.00 0.00 N ATOM 43 CA ILE A 90 -3.562 2.993 -4.386 1.00 0.00 C ATOM 44 C ILE A 90 -3.678 1.476 -4.178 1.00 0.00 C ATOM 45 O ILE A 90 -4.329 0.781 -4.954 1.00 0.00 O ATOM 46 CB ILE A 90 -4.633 3.564 -5.340 1.00 0.00 C ATOM 47 CG1 ILE A 90 -4.385 5.042 -5.712 1.00 0.00 C ATOM 48 CG2 ILE A 90 -6.039 3.415 -4.736 1.00 0.00 C ATOM 49 CD1 ILE A 90 -4.257 5.991 -4.514 1.00 0.00 C ATOM 0 H ILE A 90 -2.192 3.537 -5.871 1.00 0.00 H new ATOM 0 HA ILE A 90 -3.735 3.458 -3.416 1.00 0.00 H new ATOM 0 HB ILE A 90 -4.561 2.980 -6.257 1.00 0.00 H new ATOM 0 HG12 ILE A 90 -3.474 5.105 -6.307 1.00 0.00 H new ATOM 0 HG13 ILE A 90 -5.203 5.386 -6.345 1.00 0.00 H new ATOM 0 HG21 ILE A 90 -6.777 3.824 -5.426 1.00 0.00 H new ATOM 0 HG22 ILE A 90 -6.251 2.360 -4.563 1.00 0.00 H new ATOM 0 HG23 ILE A 90 -6.088 3.955 -3.790 1.00 0.00 H new ATOM 0 HD11 ILE A 90 -4.084 7.006 -4.871 1.00 0.00 H new ATOM 0 HD12 ILE A 90 -5.176 5.964 -3.928 1.00 0.00 H new ATOM 0 HD13 ILE A 90 -3.420 5.679 -3.890 1.00 0.00 H new ATOM 61 N CYS A 91 -3.044 0.963 -3.118 1.00 0.00 N ATOM 62 CA CYS A 91 -3.119 -0.430 -2.696 1.00 0.00 C ATOM 63 C CYS A 91 -3.536 -0.459 -1.229 1.00 0.00 C ATOM 64 O CYS A 91 -2.870 0.141 -0.386 1.00 0.00 O ATOM 65 CB CYS A 91 -1.773 -1.134 -2.884 1.00 0.00 C ATOM 66 SG CYS A 91 -1.152 -1.173 -4.579 1.00 0.00 S ATOM 0 H CYS A 91 -2.447 1.528 -2.514 1.00 0.00 H new ATOM 0 HA CYS A 91 -3.850 -0.960 -3.307 1.00 0.00 H new ATOM 0 HB2 CYS A 91 -1.033 -0.640 -2.255 1.00 0.00 H new ATOM 0 HB3 CYS A 91 -1.864 -2.159 -2.524 1.00 0.00 H new ATOM 71 N ALA A 92 -4.650 -1.129 -0.924 1.00 0.00 N ATOM 72 CA ALA A 92 -5.268 -1.113 0.395 1.00 0.00 C ATOM 73 C ALA A 92 -4.487 -1.968 1.400 1.00 0.00 C ATOM 74 O ALA A 92 -4.971 -3.006 1.843 1.00 0.00 O ATOM 75 CB ALA A 92 -6.723 -1.577 0.268 1.00 0.00 C ATOM 0 H ALA A 92 -5.152 -1.705 -1.600 1.00 0.00 H new ATOM 0 HA ALA A 92 -5.249 -0.095 0.784 1.00 0.00 H new ATOM 0 HB1 ALA A 92 -7.195 -1.569 1.251 1.00 0.00 H new ATOM 0 HB2 ALA A 92 -7.262 -0.905 -0.399 1.00 0.00 H new ATOM 0 HB3 ALA A 92 -6.748 -2.588 -0.138 1.00 0.00 H new ATOM 81 N TYR A 93 -3.291 -1.512 1.777 1.00 0.00 N ATOM 82 CA TYR A 93 -2.501 -2.083 2.859 1.00 0.00 C ATOM 83 C TYR A 93 -2.429 -1.109 4.032 1.00 0.00 C ATOM 84 O TYR A 93 -2.692 0.081 3.876 1.00 0.00 O ATOM 85 CB TYR A 93 -1.080 -2.364 2.376 1.00 0.00 C ATOM 86 CG TYR A 93 -0.948 -3.410 1.292 1.00 0.00 C ATOM 87 CD1 TYR A 93 -1.237 -4.758 1.572 1.00 0.00 C ATOM 88 CD2 TYR A 93 -0.493 -3.043 0.015 1.00 0.00 C ATOM 89 CE1 TYR A 93 -0.978 -5.748 0.608 1.00 0.00 C ATOM 90 CE2 TYR A 93 -0.234 -4.034 -0.943 1.00 0.00 C ATOM 91 CZ TYR A 93 -0.416 -5.389 -0.627 1.00 0.00 C ATOM 92 OH TYR A 93 -0.041 -6.351 -1.517 1.00 0.00 O ATOM 0 H TYR A 93 -2.838 -0.717 1.326 1.00 0.00 H new ATOM 0 HA TYR A 93 -2.978 -3.010 3.178 1.00 0.00 H new ATOM 0 HB2 TYR A 93 -0.650 -1.432 2.009 1.00 0.00 H new ATOM 0 HB3 TYR A 93 -0.481 -2.677 3.231 1.00 0.00 H new ATOM 0 HD1 TYR A 93 -1.658 -5.032 2.528 1.00 0.00 H new ATOM 0 HD2 TYR A 93 -0.343 -2.002 -0.228 1.00 0.00 H new ATOM 0 HE1 TYR A 93 -1.211 -6.782 0.817 1.00 0.00 H new ATOM 0 HE2 TYR A 93 0.107 -3.753 -1.928 1.00 0.00 H new ATOM 0 HH TYR A 93 0.747 -6.048 -2.014 1.00 0.00 H new ATOM 102 N ALA A 94 -2.010 -1.615 5.196 1.00 0.00 N ATOM 103 CA ALA A 94 -1.799 -0.803 6.383 1.00 0.00 C ATOM 104 C ALA A 94 -0.672 0.208 6.164 1.00 0.00 C ATOM 105 O ALA A 94 -0.834 1.387 6.464 1.00 0.00 O ATOM 106 CB ALA A 94 -1.496 -1.713 7.578 1.00 0.00 C ATOM 0 H ALA A 94 -1.809 -2.605 5.335 1.00 0.00 H new ATOM 0 HA ALA A 94 -2.707 -0.237 6.590 1.00 0.00 H new ATOM 0 HB1 ALA A 94 -1.338 -1.104 8.468 1.00 0.00 H new ATOM 0 HB2 ALA A 94 -2.336 -2.387 7.744 1.00 0.00 H new ATOM 0 HB3 ALA A 94 -0.598 -2.296 7.373 1.00 0.00 H new ATOM 112 N ALA A 95 0.478 -0.254 5.660 1.00 0.00 N ATOM 113 CA ALA A 95 1.648 0.587 5.446 1.00 0.00 C ATOM 114 C ALA A 95 2.307 0.175 4.133 1.00 0.00 C ATOM 115 O ALA A 95 3.368 -0.444 4.139 1.00 0.00 O ATOM 116 CB ALA A 95 2.599 0.448 6.640 1.00 0.00 C ATOM 0 H ALA A 95 0.618 -1.228 5.390 1.00 0.00 H new ATOM 0 HA ALA A 95 1.369 1.638 5.373 1.00 0.00 H new ATOM 0 HB1 ALA A 95 3.475 1.076 6.482 1.00 0.00 H new ATOM 0 HB2 ALA A 95 2.088 0.760 7.551 1.00 0.00 H new ATOM 0 HB3 ALA A 95 2.911 -0.592 6.738 1.00 0.00 H new ATOM 122 N CYS A 96 1.622 0.456 3.018 1.00 0.00 N ATOM 123 CA CYS A 96 2.060 0.171 1.647 1.00 0.00 C ATOM 124 C CYS A 96 2.632 -1.243 1.484 1.00 0.00 C ATOM 125 O CYS A 96 3.592 -1.478 0.751 1.00 0.00 O ATOM 126 CB CYS A 96 3.061 1.235 1.188 1.00 0.00 C ATOM 127 SG CYS A 96 3.136 1.415 -0.610 1.00 0.00 S ATOM 0 H CYS A 96 0.708 0.908 3.048 1.00 0.00 H new ATOM 0 HA CYS A 96 1.178 0.211 1.007 1.00 0.00 H new ATOM 0 HB2 CYS A 96 2.791 2.193 1.632 1.00 0.00 H new ATOM 0 HB3 CYS A 96 4.052 0.978 1.562 1.00 0.00 H new ATOM 132 N THR A 97 2.058 -2.188 2.228 1.00 0.00 N ATOM 133 CA THR A 97 2.707 -3.418 2.633 1.00 0.00 C ATOM 134 C THR A 97 2.665 -4.472 1.523 1.00 0.00 C ATOM 135 O THR A 97 2.039 -5.518 1.669 1.00 0.00 O ATOM 136 CB THR A 97 2.043 -3.863 3.948 1.00 0.00 C ATOM 137 OG1 THR A 97 1.748 -2.703 4.717 1.00 0.00 O ATOM 138 CG2 THR A 97 2.958 -4.781 4.762 1.00 0.00 C ATOM 0 H THR A 97 1.101 -2.109 2.571 1.00 0.00 H new ATOM 0 HA THR A 97 3.772 -3.267 2.809 1.00 0.00 H new ATOM 0 HB THR A 97 1.137 -4.419 3.708 1.00 0.00 H new ATOM 0 HG1 THR A 97 1.366 -2.970 5.579 1.00 0.00 H new ATOM 0 HG21 THR A 97 2.454 -5.074 5.683 1.00 0.00 H new ATOM 0 HG22 THR A 97 3.193 -5.671 4.178 1.00 0.00 H new ATOM 0 HG23 THR A 97 3.880 -4.253 5.005 1.00 0.00 H new ATOM 146 N GLY A 98 3.369 -4.191 0.424 1.00 0.00 N ATOM 147 CA GLY A 98 3.555 -5.091 -0.703 1.00 0.00 C ATOM 148 C GLY A 98 2.950 -4.511 -1.977 1.00 0.00 C ATOM 149 O GLY A 98 2.164 -5.182 -2.645 1.00 0.00 O ATOM 0 H GLY A 98 3.840 -3.296 0.296 1.00 0.00 H new ATOM 0 HA2 GLY A 98 4.619 -5.275 -0.853 1.00 0.00 H new ATOM 0 HA3 GLY A 98 3.093 -6.054 -0.483 1.00 0.00 H new ATOM 153 N CYS A 99 3.317 -3.270 -2.320 1.00 0.00 N ATOM 154 CA CYS A 99 2.963 -2.665 -3.601 1.00 0.00 C ATOM 155 C CYS A 99 4.093 -1.729 -4.024 1.00 0.00 C ATOM 156 O CYS A 99 4.334 -0.744 -3.259 1.00 0.00 O ATOM 157 CB CYS A 99 1.628 -1.911 -3.503 1.00 0.00 C ATOM 158 SG CYS A 99 0.323 -2.634 -4.525 1.00 0.00 S ATOM 159 OXT CYS A 99 4.729 -2.021 -5.083 1.00 0.00 O ATOM 0 H CYS A 99 3.867 -2.661 -1.715 1.00 0.00 H new ATOM 0 HA CYS A 99 2.835 -3.445 -4.352 1.00 0.00 H new ATOM 0 HB2 CYS A 99 1.301 -1.898 -2.463 1.00 0.00 H new ATOM 0 HB3 CYS A 99 1.781 -0.874 -3.801 1.00 0.00 H new TER 164 CYS A 99