USER MOD reduce.3.24.130724 H: found=0, std=0, add=71, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 72 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 9 ASN : amide:sc= -3.49! C(o=-3.5!,f=-16!) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0.0137 USER MOD ----------------------------------------------------------------- ATOM 41 N CYS A 4 3.305 1.951 -2.290 1.00 0.00 N ATOM 42 CA CYS A 4 3.371 0.826 -1.315 1.00 0.00 C ATOM 43 C CYS A 4 3.774 -0.467 -2.026 1.00 0.00 C ATOM 44 O CYS A 4 3.423 -0.696 -3.167 1.00 0.00 O ATOM 45 CB CYS A 4 1.958 0.706 -0.744 1.00 0.00 C ATOM 46 SG CYS A 4 0.753 0.726 -2.096 1.00 0.00 S ATOM 0 HA CYS A 4 4.110 1.003 -0.534 1.00 0.00 H new ATOM 0 HB2 CYS A 4 1.863 -0.217 -0.172 1.00 0.00 H new ATOM 0 HB3 CYS A 4 1.762 1.528 -0.056 1.00 0.00 H new ATOM 51 N GLU A 5 4.508 -1.315 -1.361 1.00 0.00 N ATOM 52 CA GLU A 5 4.932 -2.594 -1.999 1.00 0.00 C ATOM 53 C GLU A 5 3.941 -3.707 -1.652 1.00 0.00 C ATOM 54 O GLU A 5 3.328 -4.299 -2.519 1.00 0.00 O ATOM 55 CB GLU A 5 6.308 -2.895 -1.405 1.00 0.00 C ATOM 56 CG GLU A 5 6.816 -4.233 -1.946 1.00 0.00 C ATOM 57 CD GLU A 5 8.112 -4.615 -1.228 1.00 0.00 C ATOM 58 OE1 GLU A 5 8.420 -3.987 -0.229 1.00 0.00 O ATOM 59 OE2 GLU A 5 8.775 -5.528 -1.692 1.00 0.00 O ATOM 0 H GLU A 5 4.833 -1.178 -0.404 1.00 0.00 H new ATOM 0 HA GLU A 5 4.965 -2.525 -3.086 1.00 0.00 H new ATOM 0 HB2 GLU A 5 7.008 -2.099 -1.659 1.00 0.00 H new ATOM 0 HB3 GLU A 5 6.247 -2.930 -0.317 1.00 0.00 H new ATOM 0 HG2 GLU A 5 6.063 -5.007 -1.797 1.00 0.00 H new ATOM 0 HG3 GLU A 5 6.990 -4.161 -3.020 1.00 0.00 H new ATOM 66 N LEU A 6 3.776 -3.993 -0.390 1.00 0.00 N ATOM 67 CA LEU A 6 2.823 -5.064 0.016 1.00 0.00 C ATOM 68 C LEU A 6 1.939 -4.568 1.162 1.00 0.00 C ATOM 69 O LEU A 6 1.789 -5.225 2.174 1.00 0.00 O ATOM 70 CB LEU A 6 3.701 -6.225 0.479 1.00 0.00 C ATOM 71 CG LEU A 6 3.348 -7.483 -0.317 1.00 0.00 C ATOM 72 CD1 LEU A 6 4.604 -8.335 -0.507 1.00 0.00 C ATOM 73 CD2 LEU A 6 2.295 -8.289 0.447 1.00 0.00 C ATOM 0 H LEU A 6 4.261 -3.530 0.379 1.00 0.00 H new ATOM 0 HA LEU A 6 2.159 -5.359 -0.797 1.00 0.00 H new ATOM 0 HB2 LEU A 6 4.753 -5.977 0.339 1.00 0.00 H new ATOM 0 HB3 LEU A 6 3.554 -6.403 1.544 1.00 0.00 H new ATOM 0 HG LEU A 6 2.952 -7.198 -1.292 1.00 0.00 H new ATOM 0 HD11 LEU A 6 4.353 -9.231 -1.074 1.00 0.00 H new ATOM 0 HD12 LEU A 6 5.355 -7.761 -1.050 1.00 0.00 H new ATOM 0 HD13 LEU A 6 5.000 -8.621 0.467 1.00 0.00 H new ATOM 0 HD21 LEU A 6 2.042 -9.186 -0.119 1.00 0.00 H new ATOM 0 HD22 LEU A 6 2.692 -8.574 1.421 1.00 0.00 H new ATOM 0 HD23 LEU A 6 1.400 -7.682 0.583 1.00 0.00 H new ATOM 85 N CYS A 7 1.356 -3.411 1.013 1.00 0.00 N ATOM 86 CA CYS A 7 0.486 -2.870 2.095 1.00 0.00 C ATOM 87 C CYS A 7 1.290 -2.720 3.389 1.00 0.00 C ATOM 88 O CYS A 7 0.883 -3.172 4.440 1.00 0.00 O ATOM 89 CB CYS A 7 -0.622 -3.908 2.264 1.00 0.00 C ATOM 90 SG CYS A 7 -2.214 -3.165 1.834 1.00 0.00 S ATOM 0 H CYS A 7 1.444 -2.817 0.189 1.00 0.00 H new ATOM 0 HA CYS A 7 0.086 -1.885 1.855 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -0.427 -4.771 1.627 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -0.643 -4.269 3.292 1.00 0.00 H new ATOM 95 N VAL A 8 2.429 -2.089 3.318 1.00 0.00 N ATOM 96 CA VAL A 8 3.262 -1.908 4.542 1.00 0.00 C ATOM 97 C VAL A 8 2.416 -1.326 5.677 1.00 0.00 C ATOM 98 O VAL A 8 2.608 -1.647 6.834 1.00 0.00 O ATOM 99 CB VAL A 8 4.359 -0.925 4.131 1.00 0.00 C ATOM 100 CG1 VAL A 8 5.178 -0.529 5.361 1.00 0.00 C ATOM 101 CG2 VAL A 8 5.277 -1.587 3.099 1.00 0.00 C ATOM 0 H VAL A 8 2.820 -1.690 2.465 1.00 0.00 H new ATOM 0 HA VAL A 8 3.673 -2.850 4.905 1.00 0.00 H new ATOM 0 HB VAL A 8 3.904 -0.035 3.696 1.00 0.00 H new ATOM 0 HG11 VAL A 8 5.960 0.172 5.067 1.00 0.00 H new ATOM 0 HG12 VAL A 8 4.526 -0.058 6.096 1.00 0.00 H new ATOM 0 HG13 VAL A 8 5.633 -1.418 5.797 1.00 0.00 H new ATOM 0 HG21 VAL A 8 6.059 -0.887 2.806 1.00 0.00 H new ATOM 0 HG22 VAL A 8 5.731 -2.477 3.534 1.00 0.00 H new ATOM 0 HG23 VAL A 8 4.695 -1.869 2.222 1.00 0.00 H new ATOM 111 N ASN A 9 1.484 -0.471 5.359 1.00 0.00 N ATOM 112 CA ASN A 9 0.631 0.131 6.419 1.00 0.00 C ATOM 113 C ASN A 9 -0.778 0.382 5.876 1.00 0.00 C ATOM 114 O ASN A 9 -1.310 -0.400 5.113 1.00 0.00 O ATOM 115 CB ASN A 9 1.322 1.448 6.774 1.00 0.00 C ATOM 116 CG ASN A 9 1.182 2.431 5.608 1.00 0.00 C ATOM 117 OD1 ASN A 9 0.625 2.097 4.580 1.00 0.00 O ATOM 118 ND2 ASN A 9 1.670 3.635 5.724 1.00 0.00 N ATOM 0 H ASN A 9 1.277 -0.163 4.409 1.00 0.00 H new ATOM 0 HA ASN A 9 0.522 -0.516 7.289 1.00 0.00 H new ATOM 0 HB2 ASN A 9 0.879 1.872 7.675 1.00 0.00 H new ATOM 0 HB3 ASN A 9 2.376 1.271 6.990 1.00 0.00 H new ATOM 0 HD21 ASN A 9 1.584 4.297 4.952 1.00 0.00 H new ATOM 0 HD22 ASN A 9 2.137 3.915 6.586 1.00 0.00 H new ATOM 125 N VAL A 10 -1.382 1.468 6.263 1.00 0.00 N ATOM 126 CA VAL A 10 -2.757 1.776 5.772 1.00 0.00 C ATOM 127 C VAL A 10 -2.697 2.796 4.631 1.00 0.00 C ATOM 128 O VAL A 10 -3.429 3.765 4.614 1.00 0.00 O ATOM 129 CB VAL A 10 -3.485 2.367 6.979 1.00 0.00 C ATOM 130 CG1 VAL A 10 -2.929 3.760 7.281 1.00 0.00 C ATOM 131 CG2 VAL A 10 -4.981 2.471 6.672 1.00 0.00 C ATOM 0 H VAL A 10 -0.984 2.159 6.899 1.00 0.00 H new ATOM 0 HA VAL A 10 -3.263 0.893 5.382 1.00 0.00 H new ATOM 0 HB VAL A 10 -3.335 1.721 7.844 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -3.449 4.180 8.142 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -1.864 3.687 7.500 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -3.078 4.406 6.416 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -5.501 2.892 7.533 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -5.131 3.116 5.806 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -5.378 1.479 6.458 1.00 0.00 H new ATOM 141 N ALA A 11 -1.832 2.585 3.674 1.00 0.00 N ATOM 142 CA ALA A 11 -1.731 3.546 2.538 1.00 0.00 C ATOM 143 C ALA A 11 -1.568 2.791 1.216 1.00 0.00 C ATOM 144 O ALA A 11 -0.689 3.081 0.429 1.00 0.00 O ATOM 145 CB ALA A 11 -0.485 4.381 2.835 1.00 0.00 C ATOM 0 H ALA A 11 -1.193 1.791 3.630 1.00 0.00 H new ATOM 0 HA ALA A 11 -2.623 4.164 2.441 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -0.341 5.115 2.042 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -0.611 4.896 3.787 1.00 0.00 H new ATOM 0 HB3 ALA A 11 0.386 3.728 2.888 1.00 0.00 H new ATOM 151 N CYS A 12 -2.410 1.825 0.966 1.00 0.00 N ATOM 152 CA CYS A 12 -2.302 1.056 -0.308 1.00 0.00 C ATOM 153 C CYS A 12 -3.664 0.466 -0.689 1.00 0.00 C ATOM 154 O CYS A 12 -4.536 0.304 0.143 1.00 0.00 O ATOM 155 CB CYS A 12 -1.298 -0.060 -0.015 1.00 0.00 C ATOM 156 SG CYS A 12 -0.607 -0.673 -1.571 1.00 0.00 S ATOM 0 H CYS A 12 -3.166 1.535 1.586 1.00 0.00 H new ATOM 0 HA CYS A 12 -1.983 1.683 -1.141 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -0.500 0.313 0.628 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -1.787 -0.872 0.523 1.00 0.00 H new ATOM 161 N THR A 13 -3.853 0.147 -1.939 1.00 0.00 N ATOM 162 CA THR A 13 -5.159 -0.430 -2.372 1.00 0.00 C ATOM 163 C THR A 13 -5.080 -1.960 -2.399 1.00 0.00 C ATOM 164 O THR A 13 -5.701 -2.607 -3.219 1.00 0.00 O ATOM 165 CB THR A 13 -5.387 0.120 -3.782 1.00 0.00 C ATOM 166 OG1 THR A 13 -4.572 1.266 -3.978 1.00 0.00 O ATOM 167 CG2 THR A 13 -6.858 0.501 -3.951 1.00 0.00 C ATOM 0 H THR A 13 -3.161 0.260 -2.680 1.00 0.00 H new ATOM 0 HA THR A 13 -5.971 -0.166 -1.695 1.00 0.00 H new ATOM 0 HB THR A 13 -5.126 -0.641 -4.517 1.00 0.00 H new ATOM 0 HG1 THR A 13 -4.715 1.619 -4.881 1.00 0.00 H new ATOM 0 HG21 THR A 13 -7.019 0.893 -4.955 1.00 0.00 H new ATOM 0 HG22 THR A 13 -7.482 -0.380 -3.801 1.00 0.00 H new ATOM 0 HG23 THR A 13 -7.123 1.263 -3.218 1.00 0.00 H new ATOM 175 N GLY A 14 -4.322 -2.540 -1.510 1.00 0.00 N ATOM 176 CA GLY A 14 -4.206 -4.026 -1.487 1.00 0.00 C ATOM 177 C GLY A 14 -4.420 -4.533 -0.059 1.00 0.00 C ATOM 178 O GLY A 14 -3.914 -5.570 0.323 1.00 0.00 O ATOM 0 H GLY A 14 -3.778 -2.050 -0.799 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -4.944 -4.469 -2.156 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -3.224 -4.330 -1.849 1.00 0.00 H new ATOM 182 N CYS A 15 -5.163 -3.812 0.734 1.00 0.00 N ATOM 183 CA CYS A 15 -5.406 -4.256 2.137 1.00 0.00 C ATOM 184 C CYS A 15 -6.886 -4.588 2.342 1.00 0.00 C ATOM 185 O CYS A 15 -7.457 -4.306 3.377 1.00 0.00 O ATOM 186 CB CYS A 15 -4.998 -3.065 3.004 1.00 0.00 C ATOM 187 SG CYS A 15 -3.284 -3.271 3.543 1.00 0.00 S ATOM 0 H CYS A 15 -5.613 -2.935 0.472 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.844 -5.156 2.388 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -5.104 -2.138 2.441 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -5.656 -2.989 3.870 1.00 0.00 H new