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 50:sc= 1.31 USER MOD Single : A 15 GLN : amide:sc= -0.364 K(o=-0.36,f=-3!) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc=-0.000389 X(o=-0.00039,f=0) USER MOD Single : A 18 GLN : amide:sc=-0.00669 X(o=-0.0067,f=-0.18) USER MOD Single : A 19 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 11 10.181 -4.914 4.379 1.00 0.00 N ATOM 2 CA LEU A 11 9.768 -6.163 3.764 1.00 0.00 C ATOM 3 C LEU A 11 8.332 -6.485 4.186 1.00 0.00 C ATOM 4 O LEU A 11 8.104 -7.406 4.969 1.00 0.00 O ATOM 5 CB LEU A 11 10.768 -7.276 4.086 1.00 0.00 C ATOM 6 CG LEU A 11 11.006 -7.553 5.572 1.00 0.00 C ATOM 7 CD1 LEU A 11 10.362 -8.876 5.993 1.00 0.00 C ATOM 8 CD2 LEU A 11 12.499 -7.511 5.905 1.00 0.00 C ATOM 0 HA LEU A 11 9.768 -6.071 2.678 1.00 0.00 H new ATOM 0 HB2 LEU A 11 10.421 -8.196 3.616 1.00 0.00 H new ATOM 0 HB3 LEU A 11 11.723 -7.023 3.626 1.00 0.00 H new ATOM 0 HG LEU A 11 10.525 -6.763 6.148 1.00 0.00 H new ATOM 0 HD11 LEU A 11 10.546 -9.049 7.053 1.00 0.00 H new ATOM 0 HD12 LEU A 11 9.288 -8.831 5.814 1.00 0.00 H new ATOM 0 HD13 LEU A 11 10.793 -9.692 5.412 1.00 0.00 H new ATOM 0 HD21 LEU A 11 12.641 -7.711 6.967 1.00 0.00 H new ATOM 0 HD22 LEU A 11 13.024 -8.267 5.320 1.00 0.00 H new ATOM 0 HD23 LEU A 11 12.898 -6.525 5.665 1.00 0.00 H new ATOM 20 N SER A 12 7.404 -5.708 3.648 1.00 0.00 N ATOM 21 CA SER A 12 5.997 -5.899 3.960 1.00 0.00 C ATOM 22 C SER A 12 5.142 -4.947 3.121 1.00 0.00 C ATOM 23 O SER A 12 5.449 -3.760 3.017 1.00 0.00 O ATOM 24 CB SER A 12 5.728 -5.681 5.450 1.00 0.00 C ATOM 25 OG SER A 12 5.945 -6.867 6.211 1.00 0.00 O ATOM 0 H SER A 12 7.598 -4.946 2.999 1.00 0.00 H new ATOM 0 HA SER A 12 5.729 -6.927 3.718 1.00 0.00 H new ATOM 0 HB2 SER A 12 6.375 -4.887 5.823 1.00 0.00 H new ATOM 0 HB3 SER A 12 4.700 -5.345 5.588 1.00 0.00 H new ATOM 0 HG SER A 12 6.817 -7.249 5.979 1.00 0.00 H new ATOM 31 N GLY A 13 4.087 -5.503 2.544 1.00 0.00 N ATOM 32 CA GLY A 13 3.186 -4.718 1.718 1.00 0.00 C ATOM 33 C GLY A 13 3.335 -5.086 0.240 1.00 0.00 C ATOM 34 O GLY A 13 2.514 -5.821 -0.306 1.00 0.00 O ATOM 0 H GLY A 13 3.836 -6.488 2.632 1.00 0.00 H new ATOM 0 HA2 GLY A 13 2.157 -4.885 2.036 1.00 0.00 H new ATOM 0 HA3 GLY A 13 3.393 -3.657 1.855 1.00 0.00 H new ATOM 38 N ALA A 14 4.390 -4.558 -0.364 1.00 0.00 N ATOM 39 CA ALA A 14 4.657 -4.822 -1.767 1.00 0.00 C ATOM 40 C ALA A 14 3.470 -4.344 -2.607 1.00 0.00 C ATOM 41 O ALA A 14 2.393 -4.085 -2.074 1.00 0.00 O ATOM 42 CB ALA A 14 4.947 -6.312 -1.961 1.00 0.00 C ATOM 0 H ALA A 14 5.069 -3.949 0.093 1.00 0.00 H new ATOM 0 HA ALA A 14 5.538 -4.273 -2.099 1.00 0.00 H new ATOM 0 HB1 ALA A 14 5.147 -6.510 -3.014 1.00 0.00 H new ATOM 0 HB2 ALA A 14 5.817 -6.594 -1.367 1.00 0.00 H new ATOM 0 HB3 ALA A 14 4.084 -6.895 -1.640 1.00 0.00 H new ATOM 48 N GLN A 15 3.709 -4.243 -3.906 1.00 0.00 N ATOM 49 CA GLN A 15 2.674 -3.801 -4.825 1.00 0.00 C ATOM 50 C GLN A 15 2.610 -2.273 -4.858 1.00 0.00 C ATOM 51 O GLN A 15 1.909 -1.695 -5.687 1.00 0.00 O ATOM 52 CB GLN A 15 1.316 -4.398 -4.449 1.00 0.00 C ATOM 53 CG GLN A 15 0.528 -4.800 -5.697 1.00 0.00 C ATOM 54 CD GLN A 15 -0.085 -6.191 -5.536 1.00 0.00 C ATOM 55 OE1 GLN A 15 0.065 -6.851 -4.520 1.00 0.00 O ATOM 56 NE2 GLN A 15 -0.783 -6.601 -6.591 1.00 0.00 N ATOM 0 H GLN A 15 4.604 -4.460 -4.344 1.00 0.00 H new ATOM 0 HA GLN A 15 2.927 -4.156 -5.824 1.00 0.00 H new ATOM 0 HB2 GLN A 15 1.462 -5.269 -3.811 1.00 0.00 H new ATOM 0 HB3 GLN A 15 0.743 -3.672 -3.871 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -0.261 -4.071 -5.884 1.00 0.00 H new ATOM 0 HG3 GLN A 15 1.186 -4.787 -6.566 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -0.870 -6.000 -7.410 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -1.232 -7.517 -6.581 1.00 0.00 H new ATOM 65 N TYR A 16 3.352 -1.662 -3.947 1.00 0.00 N ATOM 66 CA TYR A 16 3.389 -0.211 -3.861 1.00 0.00 C ATOM 67 C TYR A 16 4.571 0.354 -4.651 1.00 0.00 C ATOM 68 O TYR A 16 4.506 1.474 -5.157 1.00 0.00 O ATOM 69 CB TYR A 16 3.577 0.119 -2.380 1.00 0.00 C ATOM 70 CG TYR A 16 5.024 0.005 -1.895 1.00 0.00 C ATOM 71 CD1 TYR A 16 5.513 -1.211 -1.464 1.00 0.00 C ATOM 72 CD2 TYR A 16 5.839 1.118 -1.888 1.00 0.00 C ATOM 73 CE1 TYR A 16 6.874 -1.319 -1.008 1.00 0.00 C ATOM 74 CE2 TYR A 16 7.201 1.011 -1.432 1.00 0.00 C ATOM 75 CZ TYR A 16 7.651 -0.203 -1.014 1.00 0.00 C ATOM 76 OH TYR A 16 8.937 -0.304 -0.584 1.00 0.00 O ATOM 0 H TYR A 16 3.933 -2.145 -3.261 1.00 0.00 H new ATOM 0 HA TYR A 16 2.477 0.222 -4.273 1.00 0.00 H new ATOM 0 HB2 TYR A 16 3.222 1.133 -2.197 1.00 0.00 H new ATOM 0 HB3 TYR A 16 2.952 -0.549 -1.787 1.00 0.00 H new ATOM 0 HD1 TYR A 16 4.874 -2.082 -1.469 1.00 0.00 H new ATOM 0 HD2 TYR A 16 5.456 2.070 -2.225 1.00 0.00 H new ATOM 0 HE1 TYR A 16 7.269 -2.265 -0.669 1.00 0.00 H new ATOM 0 HE2 TYR A 16 7.850 1.874 -1.422 1.00 0.00 H new ATOM 0 HH TYR A 16 9.372 0.572 -0.645 1.00 0.00 H new ATOM 86 N GLN A 17 5.625 -0.446 -4.733 1.00 0.00 N ATOM 87 CA GLN A 17 6.820 -0.039 -5.453 1.00 0.00 C ATOM 88 C GLN A 17 6.737 -0.487 -6.913 1.00 0.00 C ATOM 89 O GLN A 17 7.757 -0.794 -7.530 1.00 0.00 O ATOM 90 CB GLN A 17 8.078 -0.588 -4.780 1.00 0.00 C ATOM 91 CG GLN A 17 9.326 0.157 -5.260 1.00 0.00 C ATOM 92 CD GLN A 17 10.495 -0.052 -4.294 1.00 0.00 C ATOM 93 OE1 GLN A 17 10.831 -1.162 -3.915 1.00 0.00 O ATOM 94 NE2 GLN A 17 11.093 1.075 -3.917 1.00 0.00 N ATOM 0 H GLN A 17 5.676 -1.374 -4.313 1.00 0.00 H new ATOM 0 HA GLN A 17 6.883 1.049 -5.431 1.00 0.00 H new ATOM 0 HB2 GLN A 17 7.987 -0.493 -3.698 1.00 0.00 H new ATOM 0 HB3 GLN A 17 8.178 -1.651 -4.999 1.00 0.00 H new ATOM 0 HG2 GLN A 17 9.604 -0.194 -6.254 1.00 0.00 H new ATOM 0 HG3 GLN A 17 9.108 1.221 -5.347 1.00 0.00 H new ATOM 0 HE21 GLN A 17 10.761 1.972 -4.272 1.00 0.00 H new ATOM 0 HE22 GLN A 17 11.883 1.042 -3.273 1.00 0.00 H new ATOM 103 N GLN A 18 5.515 -0.511 -7.424 1.00 0.00 N ATOM 104 CA GLN A 18 5.287 -0.917 -8.801 1.00 0.00 C ATOM 105 C GLN A 18 4.525 0.173 -9.556 1.00 0.00 C ATOM 106 O GLN A 18 4.144 -0.017 -10.710 1.00 0.00 O ATOM 107 CB GLN A 18 4.541 -2.251 -8.863 1.00 0.00 C ATOM 108 CG GLN A 18 5.423 -3.346 -9.466 1.00 0.00 C ATOM 109 CD GLN A 18 5.326 -3.349 -10.993 1.00 0.00 C ATOM 110 OE1 GLN A 18 5.757 -2.429 -11.670 1.00 0.00 O ATOM 111 NE2 GLN A 18 4.737 -4.430 -11.495 1.00 0.00 N ATOM 0 H GLN A 18 4.672 -0.256 -6.909 1.00 0.00 H new ATOM 0 HA GLN A 18 6.255 -1.057 -9.283 1.00 0.00 H new ATOM 0 HB2 GLN A 18 4.227 -2.543 -7.861 1.00 0.00 H new ATOM 0 HB3 GLN A 18 3.636 -2.138 -9.460 1.00 0.00 H new ATOM 0 HG2 GLN A 18 6.459 -3.191 -9.164 1.00 0.00 H new ATOM 0 HG3 GLN A 18 5.120 -4.318 -9.077 1.00 0.00 H new ATOM 0 HE21 GLN A 18 4.399 -5.163 -10.871 1.00 0.00 H new ATOM 0 HE22 GLN A 18 4.623 -4.527 -12.504 1.00 0.00 H new ATOM 120 N HIS A 19 4.326 1.292 -8.874 1.00 0.00 N ATOM 121 CA HIS A 19 3.616 2.413 -9.467 1.00 0.00 C ATOM 122 C HIS A 19 4.576 3.591 -9.649 1.00 0.00 C ATOM 123 O HIS A 19 4.256 4.556 -10.340 1.00 0.00 O ATOM 124 CB HIS A 19 2.383 2.776 -8.637 1.00 0.00 C ATOM 125 CG HIS A 19 1.196 1.873 -8.874 1.00 0.00 C ATOM 126 ND1 HIS A 19 0.278 2.091 -9.885 1.00 0.00 N ATOM 127 CD2 HIS A 19 0.788 0.748 -8.220 1.00 0.00 C ATOM 128 CE1 HIS A 19 -0.638 1.135 -9.833 1.00 0.00 C ATOM 129 NE2 HIS A 19 -0.320 0.304 -8.800 1.00 0.00 N ATOM 0 H HIS A 19 4.644 1.446 -7.917 1.00 0.00 H new ATOM 0 HA HIS A 19 3.248 2.133 -10.454 1.00 0.00 H new ATOM 0 HB2 HIS A 19 2.647 2.743 -7.580 1.00 0.00 H new ATOM 0 HB3 HIS A 19 2.096 3.803 -8.862 1.00 0.00 H new ATOM 0 HD2 HIS A 19 1.283 0.295 -7.374 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -1.487 1.032 -10.493 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -0.847 -0.523 -8.519 1.00 0.00 H new ATOM 137 N GLY A 20 5.734 3.471 -9.016 1.00 0.00 N ATOM 138 CA GLY A 20 6.742 4.514 -9.099 1.00 0.00 C ATOM 139 C GLY A 20 6.221 5.829 -8.517 1.00 0.00 C ATOM 140 O GLY A 20 6.457 6.898 -9.077 1.00 0.00 O ATOM 0 H GLY A 20 5.996 2.668 -8.444 1.00 0.00 H new ATOM 0 HA2 GLY A 20 7.637 4.203 -8.560 1.00 0.00 H new ATOM 0 HA3 GLY A 20 7.032 4.662 -10.139 1.00 0.00 H new ATOM 144 N ARG A 21 5.522 5.707 -7.397 1.00 0.00 N ATOM 145 CA ARG A 21 4.966 6.873 -6.733 1.00 0.00 C ATOM 146 C ARG A 21 5.989 7.472 -5.766 1.00 0.00 C ATOM 147 O ARG A 21 5.652 8.331 -4.953 1.00 0.00 O ATOM 148 CB ARG A 21 3.695 6.511 -5.960 1.00 0.00 C ATOM 149 CG ARG A 21 2.444 6.908 -6.745 1.00 0.00 C ATOM 150 CD ARG A 21 1.994 8.324 -6.383 1.00 0.00 C ATOM 151 NE ARG A 21 0.629 8.570 -6.900 1.00 0.00 N ATOM 152 CZ ARG A 21 -0.478 7.952 -6.435 1.00 0.00 C ATOM 153 NH1 ARG A 21 -0.390 7.045 -5.440 1.00 0.00 N ATOM 154 NH2 ARG A 21 -1.648 8.248 -6.971 1.00 0.00 N ATOM 0 H ARG A 21 5.329 4.819 -6.934 1.00 0.00 H new ATOM 0 HA ARG A 21 4.716 7.605 -7.501 1.00 0.00 H new ATOM 0 HB2 ARG A 21 3.679 5.439 -5.761 1.00 0.00 H new ATOM 0 HB3 ARG A 21 3.697 7.015 -4.993 1.00 0.00 H new ATOM 0 HG2 ARG A 21 2.648 6.850 -7.814 1.00 0.00 H new ATOM 0 HG3 ARG A 21 1.640 6.203 -6.535 1.00 0.00 H new ATOM 0 HD2 ARG A 21 2.011 8.454 -5.301 1.00 0.00 H new ATOM 0 HD3 ARG A 21 2.687 9.053 -6.802 1.00 0.00 H new ATOM 0 HE ARG A 21 0.518 9.248 -7.654 1.00 0.00 H new ATOM 0 HH11 ARG A 21 0.518 6.821 -5.033 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -1.231 6.583 -5.095 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -1.705 8.934 -7.724 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -2.495 7.791 -6.632 1.00 0.00 H new ATOM 167 N ALA A 22 7.219 6.996 -5.888 1.00 0.00 N ATOM 168 CA ALA A 22 8.295 7.475 -5.036 1.00 0.00 C ATOM 169 C ALA A 22 9.621 6.875 -5.510 1.00 0.00 C ATOM 170 O ALA A 22 10.491 7.594 -6.000 1.00 0.00 O ATOM 171 CB ALA A 22 7.985 7.125 -3.579 1.00 0.00 C ATOM 0 H ALA A 22 7.495 6.284 -6.564 1.00 0.00 H new ATOM 0 HA ALA A 22 8.382 8.560 -5.100 1.00 0.00 H new ATOM 0 HB1 ALA A 22 8.791 7.484 -2.939 1.00 0.00 H new ATOM 0 HB2 ALA A 22 7.049 7.598 -3.282 1.00 0.00 H new ATOM 0 HB3 ALA A 22 7.894 6.044 -3.476 1.00 0.00 H new ATOM 177 N LEU A 23 9.733 5.565 -5.348 1.00 0.00 N ATOM 178 CA LEU A 23 10.938 4.862 -5.754 1.00 0.00 C ATOM 179 C LEU A 23 12.163 5.691 -5.363 1.00 0.00 C ATOM 180 O LEU A 23 12.866 6.212 -6.229 1.00 0.00 O ATOM 181 CB LEU A 23 10.880 4.514 -7.243 1.00 0.00 C ATOM 182 CG LEU A 23 10.780 3.025 -7.581 1.00 0.00 C ATOM 183 CD1 LEU A 23 9.990 2.808 -8.873 1.00 0.00 C ATOM 184 CD2 LEU A 23 12.166 2.382 -7.641 1.00 0.00 C ATOM 0 H LEU A 23 9.009 4.972 -4.941 1.00 0.00 H new ATOM 0 HA LEU A 23 11.017 3.909 -5.231 1.00 0.00 H new ATOM 0 HB2 LEU A 23 10.022 5.024 -7.682 1.00 0.00 H new ATOM 0 HB3 LEU A 23 11.771 4.916 -7.725 1.00 0.00 H new ATOM 0 HG LEU A 23 10.230 2.529 -6.781 1.00 0.00 H new ATOM 0 HD11 LEU A 23 9.934 1.741 -9.090 1.00 0.00 H new ATOM 0 HD12 LEU A 23 8.983 3.208 -8.755 1.00 0.00 H new ATOM 0 HD13 LEU A 23 10.490 3.320 -9.695 1.00 0.00 H new ATOM 0 HD21 LEU A 23 12.066 1.324 -7.883 1.00 0.00 H new ATOM 0 HD22 LEU A 23 12.763 2.875 -8.408 1.00 0.00 H new ATOM 0 HD23 LEU A 23 12.659 2.488 -6.674 1.00 0.00 H new HETATM 196 N NH2 A 224 12.382 5.787 -4.060 1.00 0.00 N TER 199 NH2 A 224