USER MOD reduce.3.24.130724 H: found=0, std=0, add=111, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 112 hydrogens (2 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 1 SER N :NH3+ -120:sc= 0.119 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot -39:sc= 0.0115 USER MOD Single : A 8 HIS : no HD1:sc= -0.0106 X(o=-0.011,f=0) USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=-0.29) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 0.019 -6.309 -4.717 1.00 0.00 N ATOM 2 CA SER A 1 -1.415 -6.504 -5.071 1.00 0.00 C ATOM 3 C SER A 1 -2.274 -5.541 -4.256 1.00 0.00 C ATOM 4 O SER A 1 -1.787 -4.900 -3.325 1.00 0.00 O ATOM 5 CB SER A 1 -1.822 -7.947 -4.773 1.00 0.00 C ATOM 6 OG SER A 1 -1.156 -8.819 -5.679 1.00 0.00 O ATOM 0 H1 SER A 1 0.551 -6.031 -5.566 1.00 0.00 H new ATOM 0 H2 SER A 1 0.101 -5.563 -3.997 1.00 0.00 H new ATOM 0 H3 SER A 1 0.407 -7.197 -4.340 1.00 0.00 H new ATOM 0 HA SER A 1 -1.562 -6.304 -6.132 1.00 0.00 H new ATOM 0 HB2 SER A 1 -1.564 -8.205 -3.746 1.00 0.00 H new ATOM 0 HB3 SER A 1 -2.902 -8.060 -4.869 1.00 0.00 H new ATOM 0 HG SER A 1 -1.413 -9.746 -5.490 1.00 0.00 H new ATOM 14 N ARG A 2 -3.552 -5.454 -4.609 1.00 0.00 N ATOM 15 CA ARG A 2 -4.478 -4.577 -3.910 1.00 0.00 C ATOM 16 C ARG A 2 -5.880 -4.733 -4.477 1.00 0.00 C ATOM 17 O ARG A 2 -6.799 -3.996 -4.118 1.00 0.00 O ATOM 18 CB ARG A 2 -4.030 -3.120 -4.042 1.00 0.00 C ATOM 19 CG ARG A 2 -4.190 -2.663 -5.498 1.00 0.00 C ATOM 20 CD ARG A 2 -3.182 -1.552 -5.805 1.00 0.00 C ATOM 21 NE ARG A 2 -1.873 -2.128 -6.092 1.00 0.00 N ATOM 22 CZ ARG A 2 -0.965 -1.457 -6.795 1.00 0.00 C ATOM 23 NH1 ARG A 2 -1.235 -0.258 -7.230 1.00 0.00 N ATOM 24 NH2 ARG A 2 0.195 -1.999 -7.049 1.00 0.00 N ATOM 0 H ARG A 2 -3.968 -5.982 -5.376 1.00 0.00 H new ATOM 0 HA ARG A 2 -4.486 -4.854 -2.856 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -4.623 -2.485 -3.384 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -2.990 -3.019 -3.730 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -4.034 -3.505 -6.173 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -5.205 -2.303 -5.667 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -3.524 -0.965 -6.657 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -3.110 -0.871 -4.957 1.00 0.00 H new ATOM 0 HE ARG A 2 -1.650 -3.062 -5.747 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -2.142 0.165 -7.031 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -0.539 0.258 -7.769 1.00 0.00 H new ATOM 0 HH21 ARG A 2 0.405 -2.937 -6.708 1.00 0.00 H new ATOM 0 HH22 ARG A 2 0.891 -1.484 -7.588 1.00 0.00 H new ATOM 38 N SER A 3 -6.030 -5.701 -5.366 1.00 0.00 N ATOM 39 CA SER A 3 -7.319 -5.966 -5.994 1.00 0.00 C ATOM 40 C SER A 3 -8.175 -6.850 -5.097 1.00 0.00 C ATOM 41 O SER A 3 -9.386 -6.953 -5.284 1.00 0.00 O ATOM 42 CB SER A 3 -7.112 -6.651 -7.345 1.00 0.00 C ATOM 43 OG SER A 3 -8.334 -6.642 -8.070 1.00 0.00 O ATOM 0 H SER A 3 -5.277 -6.318 -5.671 1.00 0.00 H new ATOM 0 HA SER A 3 -7.832 -5.016 -6.147 1.00 0.00 H new ATOM 0 HB2 SER A 3 -6.336 -6.136 -7.912 1.00 0.00 H new ATOM 0 HB3 SER A 3 -6.771 -7.676 -7.197 1.00 0.00 H new ATOM 0 HG SER A 3 -9.079 -6.817 -7.458 1.00 0.00 H new ATOM 49 N GLU A 4 -7.534 -7.480 -4.121 1.00 0.00 N ATOM 50 CA GLU A 4 -8.238 -8.351 -3.190 1.00 0.00 C ATOM 51 C GLU A 4 -8.984 -7.519 -2.154 1.00 0.00 C ATOM 52 O GLU A 4 -9.970 -7.968 -1.570 1.00 0.00 O ATOM 53 CB GLU A 4 -7.245 -9.278 -2.485 1.00 0.00 C ATOM 54 CG GLU A 4 -6.725 -10.323 -3.476 1.00 0.00 C ATOM 55 CD GLU A 4 -7.775 -11.409 -3.689 1.00 0.00 C ATOM 56 OE1 GLU A 4 -7.817 -12.329 -2.888 1.00 0.00 O ATOM 57 OE2 GLU A 4 -8.520 -11.305 -4.649 1.00 0.00 O ATOM 0 H GLU A 4 -6.531 -7.404 -3.954 1.00 0.00 H new ATOM 0 HA GLU A 4 -8.955 -8.952 -3.749 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -6.414 -8.699 -2.083 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -7.728 -9.771 -1.641 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -6.485 -9.847 -4.427 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -5.803 -10.766 -3.099 1.00 0.00 H new ATOM 64 N LEU A 5 -8.505 -6.299 -1.940 1.00 0.00 N ATOM 65 CA LEU A 5 -9.120 -5.396 -0.983 1.00 0.00 C ATOM 66 C LEU A 5 -10.359 -4.762 -1.599 1.00 0.00 C ATOM 67 O LEU A 5 -11.449 -4.799 -1.028 1.00 0.00 O ATOM 68 CB LEU A 5 -8.114 -4.300 -0.621 1.00 0.00 C ATOM 69 CG LEU A 5 -8.286 -3.868 0.841 1.00 0.00 C ATOM 70 CD1 LEU A 5 -9.746 -3.486 1.098 1.00 0.00 C ATOM 71 CD2 LEU A 5 -7.875 -5.012 1.781 1.00 0.00 C ATOM 0 H LEU A 5 -7.691 -5.915 -2.419 1.00 0.00 H new ATOM 0 HA LEU A 5 -9.408 -5.948 -0.088 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -7.099 -4.664 -0.781 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -8.252 -3.441 -1.278 1.00 0.00 H new ATOM 0 HG LEU A 5 -7.648 -3.005 1.034 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -9.864 -3.180 2.137 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -10.027 -2.662 0.443 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -10.387 -4.344 0.897 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -8.001 -4.695 2.816 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -8.501 -5.883 1.589 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -6.831 -5.270 1.605 1.00 0.00 H new ATOM 83 N ILE A 6 -10.166 -4.184 -2.774 1.00 0.00 N ATOM 84 CA ILE A 6 -11.236 -3.538 -3.497 1.00 0.00 C ATOM 85 C ILE A 6 -12.318 -4.542 -3.844 1.00 0.00 C ATOM 86 O ILE A 6 -13.475 -4.186 -4.071 1.00 0.00 O ATOM 87 CB ILE A 6 -10.662 -2.943 -4.765 1.00 0.00 C ATOM 88 CG1 ILE A 6 -9.473 -2.041 -4.421 1.00 0.00 C ATOM 89 CG2 ILE A 6 -11.734 -2.127 -5.466 1.00 0.00 C ATOM 90 CD1 ILE A 6 -8.777 -1.598 -5.709 1.00 0.00 C ATOM 0 H ILE A 6 -9.263 -4.153 -3.248 1.00 0.00 H new ATOM 0 HA ILE A 6 -11.680 -2.757 -2.880 1.00 0.00 H new ATOM 0 HB ILE A 6 -10.324 -3.745 -5.422 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -9.814 -1.170 -3.862 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -8.771 -2.576 -3.781 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -11.324 -1.697 -6.380 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -12.577 -2.771 -5.715 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -12.071 -1.326 -4.807 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -7.931 -0.956 -5.463 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -8.422 -2.475 -6.251 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -9.481 -1.047 -6.332 1.00 0.00 H new ATOM 102 N VAL A 7 -11.921 -5.799 -3.879 1.00 0.00 N ATOM 103 CA VAL A 7 -12.820 -6.881 -4.190 1.00 0.00 C ATOM 104 C VAL A 7 -13.785 -7.101 -3.040 1.00 0.00 C ATOM 105 O VAL A 7 -14.993 -7.241 -3.230 1.00 0.00 O ATOM 106 CB VAL A 7 -11.967 -8.128 -4.442 1.00 0.00 C ATOM 107 CG1 VAL A 7 -12.582 -9.346 -3.769 1.00 0.00 C ATOM 108 CG2 VAL A 7 -11.843 -8.366 -5.944 1.00 0.00 C ATOM 0 H VAL A 7 -10.963 -6.094 -3.691 1.00 0.00 H new ATOM 0 HA VAL A 7 -13.415 -6.654 -5.074 1.00 0.00 H new ATOM 0 HB VAL A 7 -10.976 -7.968 -4.017 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -11.960 -10.220 -3.961 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -12.646 -9.175 -2.694 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -13.581 -9.517 -4.169 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -11.236 -9.253 -6.123 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -12.835 -8.512 -6.372 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -11.370 -7.502 -6.411 1.00 0.00 H new ATOM 118 N HIS A 8 -13.224 -7.126 -1.852 1.00 0.00 N ATOM 119 CA HIS A 8 -14.011 -7.325 -0.639 1.00 0.00 C ATOM 120 C HIS A 8 -14.814 -6.074 -0.326 1.00 0.00 C ATOM 121 O HIS A 8 -15.965 -6.145 0.105 1.00 0.00 O ATOM 122 CB HIS A 8 -13.089 -7.656 0.537 1.00 0.00 C ATOM 123 CG HIS A 8 -13.889 -8.290 1.643 1.00 0.00 C ATOM 124 ND1 HIS A 8 -14.035 -7.693 2.886 1.00 0.00 N ATOM 125 CD2 HIS A 8 -14.590 -9.468 1.709 1.00 0.00 C ATOM 126 CE1 HIS A 8 -14.798 -8.506 3.640 1.00 0.00 C ATOM 127 NE2 HIS A 8 -15.163 -9.603 2.970 1.00 0.00 N ATOM 0 H HIS A 8 -12.223 -7.011 -1.692 1.00 0.00 H new ATOM 0 HA HIS A 8 -14.697 -8.157 -0.799 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -12.298 -8.332 0.213 1.00 0.00 H new ATOM 0 HB3 HIS A 8 -12.604 -6.749 0.899 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -14.683 -10.182 0.904 1.00 0.00 H new ATOM 0 HE1 HIS A 8 -15.081 -8.297 4.661 1.00 0.00 H new ATOM 0 HE2 HIS A 8 -15.738 -10.374 3.310 1.00 0.00 H new ATOM 135 N GLN A 9 -14.192 -4.931 -0.557 1.00 0.00 N ATOM 136 CA GLN A 9 -14.821 -3.653 -0.317 1.00 0.00 C ATOM 137 C GLN A 9 -16.000 -3.454 -1.267 1.00 0.00 C ATOM 138 O GLN A 9 -16.990 -2.810 -0.917 1.00 0.00 O ATOM 139 CB GLN A 9 -13.767 -2.569 -0.540 1.00 0.00 C ATOM 140 CG GLN A 9 -13.176 -2.109 0.799 1.00 0.00 C ATOM 141 CD GLN A 9 -13.916 -0.876 1.309 1.00 0.00 C ATOM 142 OE1 GLN A 9 -15.129 -0.921 1.519 1.00 0.00 O ATOM 143 NE2 GLN A 9 -13.254 0.227 1.522 1.00 0.00 N ATOM 0 H GLN A 9 -13.239 -4.867 -0.915 1.00 0.00 H new ATOM 0 HA GLN A 9 -15.206 -3.604 0.702 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -12.974 -2.952 -1.182 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -14.214 -1.720 -1.058 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -13.248 -2.913 1.531 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -12.117 -1.882 0.678 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -12.250 0.261 1.347 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -13.740 1.056 1.864 1.00 0.00 H new ATOM 152 N ARG A 10 -15.885 -4.010 -2.469 1.00 0.00 N ATOM 153 CA ARG A 10 -16.943 -3.888 -3.460 1.00 0.00 C ATOM 154 C ARG A 10 -18.102 -4.820 -3.122 1.00 0.00 C ATOM 155 O ARG A 10 -19.251 -4.551 -3.472 1.00 0.00 O ATOM 156 CB ARG A 10 -16.400 -4.227 -4.853 1.00 0.00 C ATOM 157 CG ARG A 10 -15.575 -3.050 -5.395 1.00 0.00 C ATOM 158 CD ARG A 10 -16.466 -2.133 -6.240 1.00 0.00 C ATOM 159 NE ARG A 10 -17.530 -1.562 -5.419 1.00 0.00 N ATOM 160 CZ ARG A 10 -18.709 -1.241 -5.943 1.00 0.00 C ATOM 161 NH1 ARG A 10 -18.932 -1.424 -7.216 1.00 0.00 N ATOM 162 NH2 ARG A 10 -19.644 -0.738 -5.183 1.00 0.00 N ATOM 0 H ARG A 10 -15.074 -4.546 -2.777 1.00 0.00 H new ATOM 0 HA ARG A 10 -17.304 -2.860 -3.453 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -15.782 -5.123 -4.803 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -17.225 -4.446 -5.531 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -15.141 -2.488 -4.568 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -14.747 -3.422 -5.998 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -15.867 -1.334 -6.677 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -16.898 -2.696 -7.067 1.00 0.00 H new ATOM 0 HE ARG A 10 -17.366 -1.406 -4.424 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -18.201 -1.814 -7.811 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -19.837 -1.177 -7.616 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -19.469 -0.592 -4.189 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -20.549 -0.491 -5.584 1.00 0.00 H new ATOM 176 N LEU A 11 -17.792 -5.918 -2.440 1.00 0.00 N ATOM 177 CA LEU A 11 -18.804 -6.882 -2.060 1.00 0.00 C ATOM 178 C LEU A 11 -19.655 -6.332 -0.920 1.00 0.00 C ATOM 179 O LEU A 11 -20.863 -6.566 -0.863 1.00 0.00 O ATOM 180 CB LEU A 11 -18.123 -8.182 -1.622 1.00 0.00 C ATOM 181 CG LEU A 11 -17.825 -9.055 -2.850 1.00 0.00 C ATOM 182 CD1 LEU A 11 -16.627 -9.963 -2.557 1.00 0.00 C ATOM 183 CD2 LEU A 11 -19.048 -9.919 -3.179 1.00 0.00 C ATOM 0 H LEU A 11 -16.846 -6.157 -2.142 1.00 0.00 H new ATOM 0 HA LEU A 11 -19.452 -7.078 -2.914 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -17.198 -7.957 -1.091 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -18.765 -8.723 -0.927 1.00 0.00 H new ATOM 0 HG LEU A 11 -17.596 -8.412 -3.699 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -16.417 -10.582 -3.430 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -15.754 -9.351 -2.328 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -16.855 -10.603 -1.705 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -18.833 -10.537 -4.051 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -19.280 -10.560 -2.328 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -19.901 -9.275 -3.392 1.00 0.00 H new ATOM 195 N PHE A 12 -19.012 -5.600 -0.016 1.00 0.00 N ATOM 196 CA PHE A 12 -19.708 -5.016 1.124 1.00 0.00 C ATOM 197 C PHE A 12 -19.966 -3.530 0.885 1.00 0.00 C ATOM 198 O PHE A 12 -20.671 -2.885 1.661 1.00 0.00 O ATOM 199 CB PHE A 12 -18.862 -5.197 2.389 1.00 0.00 C ATOM 200 CG PHE A 12 -19.153 -6.544 3.010 1.00 0.00 C ATOM 201 CD1 PHE A 12 -20.184 -6.675 3.948 1.00 0.00 C ATOM 202 CD2 PHE A 12 -18.391 -7.661 2.647 1.00 0.00 C ATOM 203 CE1 PHE A 12 -20.453 -7.922 4.523 1.00 0.00 C ATOM 204 CE2 PHE A 12 -18.660 -8.908 3.223 1.00 0.00 C ATOM 205 CZ PHE A 12 -19.691 -9.039 4.161 1.00 0.00 C ATOM 0 H PHE A 12 -18.013 -5.398 -0.051 1.00 0.00 H new ATOM 0 HA PHE A 12 -20.665 -5.522 1.250 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -17.803 -5.121 2.143 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -19.082 -4.402 3.102 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -20.772 -5.813 4.228 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -17.596 -7.561 1.923 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -21.249 -8.023 5.246 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -18.072 -9.770 2.944 1.00 0.00 H new ATOM 0 HZ PHE A 12 -19.898 -10.001 4.605 1.00 0.00 H new HETATM 215 N NH2 A 13 -19.433 -2.945 -0.152 1.00 0.00 N TER 218 NH2 A 13