USER MOD reduce.3.24.130724 H: found=0, std=0, add=96, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 97 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 12 SER OG : rot 41:sc= 0.71 USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= -1.23 K(o=-1.2,f=-2.2) USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 HIS : no HD1:sc= -0.291 X(o=-0.29,f=0.069) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 11 0.587 -2.287 6.317 1.00 0.00 N ATOM 2 CA LEU A 11 1.688 -3.222 6.462 1.00 0.00 C ATOM 3 C LEU A 11 1.667 -4.215 5.298 1.00 0.00 C ATOM 4 O LEU A 11 1.341 -5.387 5.481 1.00 0.00 O ATOM 5 CB LEU A 11 1.647 -3.889 7.839 1.00 0.00 C ATOM 6 CG LEU A 11 2.184 -3.056 9.003 1.00 0.00 C ATOM 7 CD1 LEU A 11 3.694 -2.844 8.876 1.00 0.00 C ATOM 8 CD2 LEU A 11 1.427 -1.732 9.125 1.00 0.00 C ATOM 0 HA LEU A 11 2.642 -2.696 6.415 1.00 0.00 H new ATOM 0 HB2 LEU A 11 0.615 -4.161 8.059 1.00 0.00 H new ATOM 0 HB3 LEU A 11 2.217 -4.817 7.789 1.00 0.00 H new ATOM 0 HG LEU A 11 2.014 -3.610 9.926 1.00 0.00 H new ATOM 0 HD11 LEU A 11 4.050 -2.248 9.717 1.00 0.00 H new ATOM 0 HD12 LEU A 11 4.198 -3.810 8.877 1.00 0.00 H new ATOM 0 HD13 LEU A 11 3.911 -2.322 7.944 1.00 0.00 H new ATOM 0 HD21 LEU A 11 1.829 -1.159 9.961 1.00 0.00 H new ATOM 0 HD22 LEU A 11 1.543 -1.161 8.204 1.00 0.00 H new ATOM 0 HD23 LEU A 11 0.369 -1.932 9.297 1.00 0.00 H new ATOM 20 N SER A 12 2.016 -3.709 4.124 1.00 0.00 N ATOM 21 CA SER A 12 2.040 -4.536 2.930 1.00 0.00 C ATOM 22 C SER A 12 2.680 -3.765 1.773 1.00 0.00 C ATOM 23 O SER A 12 2.026 -2.946 1.131 1.00 0.00 O ATOM 24 CB SER A 12 0.631 -4.992 2.547 1.00 0.00 C ATOM 25 OG SER A 12 -0.243 -3.891 2.314 1.00 0.00 O ATOM 0 H SER A 12 2.284 -2.736 3.975 1.00 0.00 H new ATOM 0 HA SER A 12 2.635 -5.424 3.141 1.00 0.00 H new ATOM 0 HB2 SER A 12 0.681 -5.610 1.651 1.00 0.00 H new ATOM 0 HB3 SER A 12 0.223 -5.616 3.342 1.00 0.00 H new ATOM 0 HG SER A 12 0.233 -3.195 1.815 1.00 0.00 H new ATOM 31 N GLY A 13 3.953 -4.057 1.543 1.00 0.00 N ATOM 32 CA GLY A 13 4.689 -3.402 0.476 1.00 0.00 C ATOM 33 C GLY A 13 4.863 -4.336 -0.724 1.00 0.00 C ATOM 34 O GLY A 13 5.937 -4.902 -0.923 1.00 0.00 O ATOM 0 H GLY A 13 4.492 -4.738 2.078 1.00 0.00 H new ATOM 0 HA2 GLY A 13 4.161 -2.500 0.166 1.00 0.00 H new ATOM 0 HA3 GLY A 13 5.667 -3.089 0.843 1.00 0.00 H new ATOM 38 N ALA A 14 3.790 -4.468 -1.490 1.00 0.00 N ATOM 39 CA ALA A 14 3.811 -5.325 -2.664 1.00 0.00 C ATOM 40 C ALA A 14 3.312 -4.534 -3.875 1.00 0.00 C ATOM 41 O ALA A 14 3.972 -4.498 -4.912 1.00 0.00 O ATOM 42 CB ALA A 14 2.972 -6.576 -2.399 1.00 0.00 C ATOM 0 H ALA A 14 2.901 -3.997 -1.321 1.00 0.00 H new ATOM 0 HA ALA A 14 4.827 -5.655 -2.880 1.00 0.00 H new ATOM 0 HB1 ALA A 14 2.988 -7.218 -3.280 1.00 0.00 H new ATOM 0 HB2 ALA A 14 3.385 -7.117 -1.548 1.00 0.00 H new ATOM 0 HB3 ALA A 14 1.944 -6.285 -2.181 1.00 0.00 H new ATOM 48 N GLN A 15 2.151 -3.920 -3.703 1.00 0.00 N ATOM 49 CA GLN A 15 1.556 -3.132 -4.770 1.00 0.00 C ATOM 50 C GLN A 15 1.873 -1.648 -4.574 1.00 0.00 C ATOM 51 O GLN A 15 1.184 -0.786 -5.115 1.00 0.00 O ATOM 52 CB GLN A 15 0.046 -3.364 -4.846 1.00 0.00 C ATOM 53 CG GLN A 15 -0.268 -4.821 -5.192 1.00 0.00 C ATOM 54 CD GLN A 15 -0.361 -5.018 -6.706 1.00 0.00 C ATOM 55 OE1 GLN A 15 0.592 -5.391 -7.369 1.00 0.00 O ATOM 56 NE2 GLN A 15 -1.561 -4.747 -7.213 1.00 0.00 N ATOM 0 H GLN A 15 1.606 -3.952 -2.841 1.00 0.00 H new ATOM 0 HA GLN A 15 1.988 -3.454 -5.717 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -0.414 -3.106 -3.892 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -0.389 -2.706 -5.598 1.00 0.00 H new ATOM 0 HG2 GLN A 15 0.507 -5.470 -4.784 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -1.208 -5.115 -4.725 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -2.316 -4.439 -6.600 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -1.726 -4.848 -8.214 1.00 0.00 H new ATOM 65 N TYR A 16 2.917 -1.397 -3.797 1.00 0.00 N ATOM 66 CA TYR A 16 3.334 -0.032 -3.522 1.00 0.00 C ATOM 67 C TYR A 16 4.736 0.234 -4.074 1.00 0.00 C ATOM 68 O TYR A 16 5.182 1.380 -4.121 1.00 0.00 O ATOM 69 CB TYR A 16 3.364 0.101 -1.999 1.00 0.00 C ATOM 70 CG TYR A 16 3.434 1.546 -1.502 1.00 0.00 C ATOM 71 CD1 TYR A 16 4.654 2.184 -1.402 1.00 0.00 C ATOM 72 CD2 TYR A 16 2.277 2.213 -1.154 1.00 0.00 C ATOM 73 CE1 TYR A 16 4.720 3.544 -0.935 1.00 0.00 C ATOM 74 CE2 TYR A 16 2.343 3.574 -0.686 1.00 0.00 C ATOM 75 CZ TYR A 16 3.562 4.172 -0.600 1.00 0.00 C ATOM 76 OH TYR A 16 3.623 5.457 -0.158 1.00 0.00 O ATOM 0 H TYR A 16 3.486 -2.115 -3.349 1.00 0.00 H new ATOM 0 HA TYR A 16 2.653 0.679 -3.990 1.00 0.00 H new ATOM 0 HB2 TYR A 16 2.473 -0.372 -1.586 1.00 0.00 H new ATOM 0 HB3 TYR A 16 4.224 -0.447 -1.614 1.00 0.00 H new ATOM 0 HD1 TYR A 16 5.560 1.662 -1.674 1.00 0.00 H new ATOM 0 HD2 TYR A 16 1.322 1.715 -1.232 1.00 0.00 H new ATOM 0 HE1 TYR A 16 5.668 4.054 -0.853 1.00 0.00 H new ATOM 0 HE2 TYR A 16 1.445 4.107 -0.410 1.00 0.00 H new ATOM 0 HH TYR A 16 2.719 5.777 0.043 1.00 0.00 H new ATOM 86 N GLN A 17 5.392 -0.844 -4.478 1.00 0.00 N ATOM 87 CA GLN A 17 6.735 -0.741 -5.025 1.00 0.00 C ATOM 88 C GLN A 17 6.746 -1.177 -6.491 1.00 0.00 C ATOM 89 O GLN A 17 7.780 -1.595 -7.011 1.00 0.00 O ATOM 90 CB GLN A 17 7.727 -1.564 -4.200 1.00 0.00 C ATOM 91 CG GLN A 17 8.990 -0.756 -3.895 1.00 0.00 C ATOM 92 CD GLN A 17 8.806 0.097 -2.638 1.00 0.00 C ATOM 93 OE1 GLN A 17 7.708 0.485 -2.276 1.00 0.00 O ATOM 94 NE2 GLN A 17 9.939 0.364 -1.996 1.00 0.00 N ATOM 0 H GLN A 17 5.019 -1.793 -4.438 1.00 0.00 H new ATOM 0 HA GLN A 17 7.048 0.302 -4.975 1.00 0.00 H new ATOM 0 HB2 GLN A 17 7.258 -1.878 -3.268 1.00 0.00 H new ATOM 0 HB3 GLN A 17 7.993 -2.471 -4.743 1.00 0.00 H new ATOM 0 HG2 GLN A 17 9.834 -1.432 -3.760 1.00 0.00 H new ATOM 0 HG3 GLN A 17 9.229 -0.114 -4.743 1.00 0.00 H new ATOM 0 HE21 GLN A 17 10.825 0.007 -2.355 1.00 0.00 H new ATOM 0 HE22 GLN A 17 9.923 0.926 -1.145 1.00 0.00 H new ATOM 103 N GLN A 18 5.584 -1.063 -7.117 1.00 0.00 N ATOM 104 CA GLN A 18 5.447 -1.441 -8.514 1.00 0.00 C ATOM 105 C GLN A 18 4.776 -0.316 -9.305 1.00 0.00 C ATOM 106 O GLN A 18 4.477 -0.475 -10.487 1.00 0.00 O ATOM 107 CB GLN A 18 4.668 -2.750 -8.654 1.00 0.00 C ATOM 108 CG GLN A 18 5.508 -3.815 -9.362 1.00 0.00 C ATOM 109 CD GLN A 18 4.627 -4.740 -10.203 1.00 0.00 C ATOM 110 OE1 GLN A 18 4.179 -5.785 -9.761 1.00 0.00 O ATOM 111 NE2 GLN A 18 4.403 -4.298 -11.438 1.00 0.00 N ATOM 0 H GLN A 18 4.729 -0.715 -6.683 1.00 0.00 H new ATOM 0 HA GLN A 18 6.443 -1.604 -8.925 1.00 0.00 H new ATOM 0 HB2 GLN A 18 4.374 -3.110 -7.668 1.00 0.00 H new ATOM 0 HB3 GLN A 18 3.750 -2.573 -9.215 1.00 0.00 H new ATOM 0 HG2 GLN A 18 6.249 -3.334 -10.000 1.00 0.00 H new ATOM 0 HG3 GLN A 18 6.056 -4.401 -8.624 1.00 0.00 H new ATOM 0 HE21 GLN A 18 4.809 -3.414 -11.745 1.00 0.00 H new ATOM 0 HE22 GLN A 18 3.826 -4.843 -12.078 1.00 0.00 H new ATOM 120 N HIS A 19 4.559 0.798 -8.619 1.00 0.00 N ATOM 121 CA HIS A 19 3.929 1.949 -9.242 1.00 0.00 C ATOM 122 C HIS A 19 4.924 3.109 -9.303 1.00 0.00 C ATOM 123 O HIS A 19 4.675 4.112 -9.970 1.00 0.00 O ATOM 124 CB HIS A 19 2.632 2.317 -8.518 1.00 0.00 C ATOM 125 CG HIS A 19 1.491 1.363 -8.780 1.00 0.00 C ATOM 126 ND1 HIS A 19 0.629 1.502 -9.854 1.00 0.00 N ATOM 127 CD2 HIS A 19 1.080 0.256 -8.096 1.00 0.00 C ATOM 128 CE1 HIS A 19 -0.257 0.518 -9.808 1.00 0.00 C ATOM 129 NE2 HIS A 19 0.024 -0.252 -8.718 1.00 0.00 N ATOM 0 H HIS A 19 4.808 0.927 -7.638 1.00 0.00 H new ATOM 0 HA HIS A 19 3.648 1.704 -10.266 1.00 0.00 H new ATOM 0 HB2 HIS A 19 2.824 2.352 -7.446 1.00 0.00 H new ATOM 0 HB3 HIS A 19 2.331 3.320 -8.821 1.00 0.00 H new ATOM 0 HD2 HIS A 19 1.537 -0.139 -7.201 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -1.061 0.354 -10.511 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -0.493 -1.082 -8.428 1.00 0.00 H new ATOM 137 N GLY A 20 6.031 2.934 -8.595 1.00 0.00 N ATOM 138 CA GLY A 20 7.065 3.955 -8.559 1.00 0.00 C ATOM 139 C GLY A 20 6.468 5.328 -8.249 1.00 0.00 C ATOM 140 O GLY A 20 6.807 6.316 -8.899 1.00 0.00 O ATOM 0 H GLY A 20 6.234 2.101 -8.042 1.00 0.00 H new ATOM 0 HA2 GLY A 20 7.808 3.699 -7.804 1.00 0.00 H new ATOM 0 HA3 GLY A 20 7.583 3.987 -9.518 1.00 0.00 H new ATOM 144 N ARG A 21 5.592 5.347 -7.256 1.00 0.00 N ATOM 145 CA ARG A 21 4.946 6.584 -6.852 1.00 0.00 C ATOM 146 C ARG A 21 5.764 7.278 -5.760 1.00 0.00 C ATOM 147 O ARG A 21 5.227 8.064 -4.981 1.00 0.00 O ATOM 148 CB ARG A 21 3.531 6.322 -6.330 1.00 0.00 C ATOM 149 CG ARG A 21 2.481 6.754 -7.355 1.00 0.00 C ATOM 150 CD ARG A 21 1.778 8.039 -6.912 1.00 0.00 C ATOM 151 NE ARG A 21 2.231 9.175 -7.746 1.00 0.00 N ATOM 152 CZ ARG A 21 1.853 10.455 -7.547 1.00 0.00 C ATOM 153 NH1 ARG A 21 1.012 10.775 -6.541 1.00 0.00 N ATOM 154 NH2 ARG A 21 2.319 11.392 -8.353 1.00 0.00 N ATOM 0 H ARG A 21 5.314 4.526 -6.719 1.00 0.00 H new ATOM 0 HA ARG A 21 4.884 7.228 -7.730 1.00 0.00 H new ATOM 0 HB2 ARG A 21 3.412 5.262 -6.107 1.00 0.00 H new ATOM 0 HB3 ARG A 21 3.378 6.863 -5.396 1.00 0.00 H new ATOM 0 HG2 ARG A 21 2.956 6.911 -8.324 1.00 0.00 H new ATOM 0 HG3 ARG A 21 1.746 5.960 -7.485 1.00 0.00 H new ATOM 0 HD2 ARG A 21 0.698 7.921 -6.999 1.00 0.00 H new ATOM 0 HD3 ARG A 21 1.994 8.238 -5.862 1.00 0.00 H new ATOM 0 HE ARG A 21 2.868 8.978 -8.518 1.00 0.00 H new ATOM 0 HH11 ARG A 21 0.656 10.046 -5.923 1.00 0.00 H new ATOM 0 HH12 ARG A 21 0.732 11.746 -6.399 1.00 0.00 H new ATOM 0 HH21 ARG A 21 2.954 11.143 -9.111 1.00 0.00 H new ATOM 0 HH22 ARG A 21 2.044 12.365 -8.217 1.00 0.00 H new ATOM 167 N ALA A 22 7.051 6.964 -5.740 1.00 0.00 N ATOM 168 CA ALA A 22 7.948 7.547 -4.757 1.00 0.00 C ATOM 169 C ALA A 22 9.396 7.310 -5.191 1.00 0.00 C ATOM 170 O ALA A 22 10.132 8.261 -5.454 1.00 0.00 O ATOM 171 CB ALA A 22 7.648 6.957 -3.378 1.00 0.00 C ATOM 0 H ALA A 22 7.494 6.313 -6.389 1.00 0.00 H new ATOM 0 HA ALA A 22 7.796 8.624 -4.690 1.00 0.00 H new ATOM 0 HB1 ALA A 22 8.321 7.395 -2.641 1.00 0.00 H new ATOM 0 HB2 ALA A 22 6.616 7.178 -3.104 1.00 0.00 H new ATOM 0 HB3 ALA A 22 7.792 5.877 -3.405 1.00 0.00 H new ATOM 177 N LEU A 23 9.761 6.039 -5.251 1.00 0.00 N ATOM 178 CA LEU A 23 11.108 5.665 -5.649 1.00 0.00 C ATOM 179 C LEU A 23 11.543 6.527 -6.836 1.00 0.00 C ATOM 180 O LEU A 23 12.507 7.286 -6.736 1.00 0.00 O ATOM 181 CB LEU A 23 11.189 4.161 -5.919 1.00 0.00 C ATOM 182 CG LEU A 23 11.071 3.252 -4.694 1.00 0.00 C ATOM 183 CD1 LEU A 23 10.527 1.877 -5.083 1.00 0.00 C ATOM 184 CD2 LEU A 23 12.407 3.153 -3.955 1.00 0.00 C ATOM 0 H LEU A 23 9.148 5.254 -5.031 1.00 0.00 H new ATOM 0 HA LEU A 23 11.812 5.859 -4.839 1.00 0.00 H new ATOM 0 HB2 LEU A 23 10.399 3.895 -6.621 1.00 0.00 H new ATOM 0 HB3 LEU A 23 12.138 3.951 -6.412 1.00 0.00 H new ATOM 0 HG LEU A 23 10.354 3.698 -4.004 1.00 0.00 H new ATOM 0 HD11 LEU A 23 10.453 1.250 -4.194 1.00 0.00 H new ATOM 0 HD12 LEU A 23 9.540 1.990 -5.531 1.00 0.00 H new ATOM 0 HD13 LEU A 23 11.200 1.409 -5.802 1.00 0.00 H new ATOM 0 HD21 LEU A 23 12.296 2.501 -3.088 1.00 0.00 H new ATOM 0 HD22 LEU A 23 13.163 2.742 -4.624 1.00 0.00 H new ATOM 0 HD23 LEU A 23 12.715 4.145 -3.626 1.00 0.00 H new HETATM 196 N NH2 A 224 10.811 6.383 -7.930 1.00 0.00 N TER 199 NH2 A 224