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 62:sc= 0.36 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= -6.43! C(o=-6.4!,f=-5.9!) USER MOD Single : A 18 GLN : amide:sc= -0.131 K(o=-0.13,f=-1.9!) USER MOD Single : A 19 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 11 1.261 -10.905 -3.976 1.00 0.00 N ATOM 2 CA LEU A 11 0.214 -11.212 -3.018 1.00 0.00 C ATOM 3 C LEU A 11 -0.283 -9.914 -2.378 1.00 0.00 C ATOM 4 O LEU A 11 -1.451 -9.555 -2.520 1.00 0.00 O ATOM 5 CB LEU A 11 0.702 -12.249 -2.004 1.00 0.00 C ATOM 6 CG LEU A 11 0.684 -13.705 -2.473 1.00 0.00 C ATOM 7 CD1 LEU A 11 -0.741 -14.164 -2.782 1.00 0.00 C ATOM 8 CD2 LEU A 11 1.623 -13.909 -3.663 1.00 0.00 C ATOM 0 HA LEU A 11 -0.639 -11.668 -3.520 1.00 0.00 H new ATOM 0 HB2 LEU A 11 1.721 -11.994 -1.715 1.00 0.00 H new ATOM 0 HB3 LEU A 11 0.087 -12.169 -1.108 1.00 0.00 H new ATOM 0 HG LEU A 11 1.054 -14.330 -1.660 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -0.725 -15.202 -3.113 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -1.353 -14.079 -1.884 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -1.162 -13.539 -3.569 1.00 0.00 H new ATOM 0 HD21 LEU A 11 1.591 -14.952 -3.977 1.00 0.00 H new ATOM 0 HD22 LEU A 11 1.307 -13.272 -4.489 1.00 0.00 H new ATOM 0 HD23 LEU A 11 2.641 -13.648 -3.372 1.00 0.00 H new ATOM 20 N SER A 12 0.629 -9.245 -1.687 1.00 0.00 N ATOM 21 CA SER A 12 0.298 -7.994 -1.026 1.00 0.00 C ATOM 22 C SER A 12 1.503 -7.488 -0.231 1.00 0.00 C ATOM 23 O SER A 12 2.370 -8.272 0.156 1.00 0.00 O ATOM 24 CB SER A 12 -0.913 -8.162 -0.105 1.00 0.00 C ATOM 25 OG SER A 12 -2.081 -7.551 -0.644 1.00 0.00 O ATOM 0 H SER A 12 1.597 -9.546 -1.571 1.00 0.00 H new ATOM 0 HA SER A 12 0.041 -7.260 -1.790 1.00 0.00 H new ATOM 0 HB2 SER A 12 -1.101 -9.223 0.057 1.00 0.00 H new ATOM 0 HB3 SER A 12 -0.692 -7.725 0.869 1.00 0.00 H new ATOM 0 HG SER A 12 -2.311 -7.979 -1.495 1.00 0.00 H new ATOM 31 N GLY A 13 1.521 -6.182 -0.010 1.00 0.00 N ATOM 32 CA GLY A 13 2.605 -5.562 0.732 1.00 0.00 C ATOM 33 C GLY A 13 3.503 -4.739 -0.196 1.00 0.00 C ATOM 34 O GLY A 13 3.407 -3.514 -0.232 1.00 0.00 O ATOM 0 H GLY A 13 0.801 -5.535 -0.332 1.00 0.00 H new ATOM 0 HA2 GLY A 13 2.196 -4.920 1.512 1.00 0.00 H new ATOM 0 HA3 GLY A 13 3.197 -6.331 1.229 1.00 0.00 H new ATOM 38 N ALA A 14 4.355 -5.447 -0.921 1.00 0.00 N ATOM 39 CA ALA A 14 5.271 -4.797 -1.845 1.00 0.00 C ATOM 40 C ALA A 14 4.549 -4.533 -3.169 1.00 0.00 C ATOM 41 O ALA A 14 5.028 -4.927 -4.231 1.00 0.00 O ATOM 42 CB ALA A 14 6.517 -5.665 -2.024 1.00 0.00 C ATOM 0 H ALA A 14 4.431 -6.464 -0.888 1.00 0.00 H new ATOM 0 HA ALA A 14 5.598 -3.835 -1.449 1.00 0.00 H new ATOM 0 HB1 ALA A 14 7.203 -5.178 -2.717 1.00 0.00 H new ATOM 0 HB2 ALA A 14 7.008 -5.799 -1.060 1.00 0.00 H new ATOM 0 HB3 ALA A 14 6.229 -6.638 -2.423 1.00 0.00 H new ATOM 48 N GLN A 15 3.408 -3.867 -3.062 1.00 0.00 N ATOM 49 CA GLN A 15 2.616 -3.546 -4.237 1.00 0.00 C ATOM 50 C GLN A 15 2.544 -2.029 -4.429 1.00 0.00 C ATOM 51 O GLN A 15 2.000 -1.552 -5.424 1.00 0.00 O ATOM 52 CB GLN A 15 1.215 -4.153 -4.137 1.00 0.00 C ATOM 53 CG GLN A 15 1.189 -5.568 -4.716 1.00 0.00 C ATOM 54 CD GLN A 15 0.225 -5.658 -5.901 1.00 0.00 C ATOM 55 OE1 GLN A 15 0.621 -5.710 -7.054 1.00 0.00 O ATOM 56 NE2 GLN A 15 -1.059 -5.672 -5.554 1.00 0.00 N ATOM 0 H GLN A 15 3.014 -3.541 -2.180 1.00 0.00 H new ATOM 0 HA GLN A 15 3.103 -3.981 -5.110 1.00 0.00 H new ATOM 0 HB2 GLN A 15 0.899 -4.177 -3.094 1.00 0.00 H new ATOM 0 HB3 GLN A 15 0.503 -3.524 -4.672 1.00 0.00 H new ATOM 0 HG2 GLN A 15 2.191 -5.852 -5.036 1.00 0.00 H new ATOM 0 HG3 GLN A 15 0.888 -6.275 -3.943 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -1.322 -5.626 -4.570 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -1.781 -5.729 -6.272 1.00 0.00 H new ATOM 65 N TYR A 16 3.101 -1.315 -3.463 1.00 0.00 N ATOM 66 CA TYR A 16 3.108 0.137 -3.515 1.00 0.00 C ATOM 67 C TYR A 16 4.322 0.654 -4.290 1.00 0.00 C ATOM 68 O TYR A 16 4.265 1.719 -4.901 1.00 0.00 O ATOM 69 CB TYR A 16 3.206 0.609 -2.062 1.00 0.00 C ATOM 70 CG TYR A 16 4.621 0.551 -1.484 1.00 0.00 C ATOM 71 CD1 TYR A 16 5.093 -0.623 -0.934 1.00 0.00 C ATOM 72 CD2 TYR A 16 5.425 1.673 -1.510 1.00 0.00 C ATOM 73 CE1 TYR A 16 6.425 -0.679 -0.389 1.00 0.00 C ATOM 74 CE2 TYR A 16 6.756 1.618 -0.964 1.00 0.00 C ATOM 75 CZ TYR A 16 7.191 0.444 -0.431 1.00 0.00 C ATOM 76 OH TYR A 16 8.448 0.393 0.084 1.00 0.00 O ATOM 0 H TYR A 16 3.551 -1.715 -2.639 1.00 0.00 H new ATOM 0 HA TYR A 16 2.214 0.507 -4.017 1.00 0.00 H new ATOM 0 HB2 TYR A 16 2.840 1.634 -1.998 1.00 0.00 H new ATOM 0 HB3 TYR A 16 2.548 -0.004 -1.446 1.00 0.00 H new ATOM 0 HD1 TYR A 16 4.463 -1.500 -0.912 1.00 0.00 H new ATOM 0 HD2 TYR A 16 5.055 2.592 -1.940 1.00 0.00 H new ATOM 0 HE1 TYR A 16 6.807 -1.592 0.043 1.00 0.00 H new ATOM 0 HE2 TYR A 16 7.395 2.489 -0.977 1.00 0.00 H new ATOM 0 HH TYR A 16 8.878 1.268 -0.016 1.00 0.00 H new ATOM 86 N GLN A 17 5.392 -0.126 -4.238 1.00 0.00 N ATOM 87 CA GLN A 17 6.617 0.239 -4.928 1.00 0.00 C ATOM 88 C GLN A 17 6.638 -0.369 -6.332 1.00 0.00 C ATOM 89 O GLN A 17 7.695 -0.750 -6.832 1.00 0.00 O ATOM 90 CB GLN A 17 7.847 -0.191 -4.127 1.00 0.00 C ATOM 91 CG GLN A 17 8.699 1.019 -3.738 1.00 0.00 C ATOM 92 CD GLN A 17 10.085 0.582 -3.257 1.00 0.00 C ATOM 93 OE1 GLN A 17 10.414 -0.592 -3.215 1.00 0.00 O ATOM 94 NE2 GLN A 17 10.875 1.590 -2.898 1.00 0.00 N ATOM 0 H GLN A 17 5.436 -1.009 -3.729 1.00 0.00 H new ATOM 0 HA GLN A 17 6.647 1.324 -5.023 1.00 0.00 H new ATOM 0 HB2 GLN A 17 7.533 -0.723 -3.229 1.00 0.00 H new ATOM 0 HB3 GLN A 17 8.444 -0.886 -4.717 1.00 0.00 H new ATOM 0 HG2 GLN A 17 8.801 1.687 -4.594 1.00 0.00 H new ATOM 0 HG3 GLN A 17 8.198 1.583 -2.951 1.00 0.00 H new ATOM 0 HE21 GLN A 17 10.536 2.550 -2.958 1.00 0.00 H new ATOM 0 HE22 GLN A 17 11.820 1.403 -2.563 1.00 0.00 H new ATOM 103 N GLN A 18 5.457 -0.443 -6.928 1.00 0.00 N ATOM 104 CA GLN A 18 5.326 -0.999 -8.264 1.00 0.00 C ATOM 105 C GLN A 18 4.638 0.005 -9.192 1.00 0.00 C ATOM 106 O GLN A 18 4.341 -0.311 -10.343 1.00 0.00 O ATOM 107 CB GLN A 18 4.566 -2.326 -8.233 1.00 0.00 C ATOM 108 CG GLN A 18 5.480 -3.490 -8.623 1.00 0.00 C ATOM 109 CD GLN A 18 4.714 -4.546 -9.422 1.00 0.00 C ATOM 110 OE1 GLN A 18 3.502 -4.500 -9.556 1.00 0.00 O ATOM 111 NE2 GLN A 18 5.485 -5.496 -9.943 1.00 0.00 N ATOM 0 H GLN A 18 4.582 -0.127 -6.510 1.00 0.00 H new ATOM 0 HA GLN A 18 6.325 -1.198 -8.653 1.00 0.00 H new ATOM 0 HB2 GLN A 18 4.162 -2.495 -7.235 1.00 0.00 H new ATOM 0 HB3 GLN A 18 3.718 -2.280 -8.916 1.00 0.00 H new ATOM 0 HG2 GLN A 18 6.316 -3.118 -9.214 1.00 0.00 H new ATOM 0 HG3 GLN A 18 5.901 -3.943 -7.725 1.00 0.00 H new ATOM 0 HE21 GLN A 18 6.494 -5.474 -9.792 1.00 0.00 H new ATOM 0 HE22 GLN A 18 5.068 -6.246 -10.494 1.00 0.00 H new ATOM 120 N HIS A 19 4.407 1.194 -8.657 1.00 0.00 N ATOM 121 CA HIS A 19 3.760 2.246 -9.422 1.00 0.00 C ATOM 122 C HIS A 19 4.758 3.377 -9.687 1.00 0.00 C ATOM 123 O HIS A 19 4.502 4.256 -10.507 1.00 0.00 O ATOM 124 CB HIS A 19 2.491 2.730 -8.717 1.00 0.00 C ATOM 125 CG HIS A 19 1.323 1.780 -8.835 1.00 0.00 C ATOM 126 ND1 HIS A 19 0.440 1.807 -9.900 1.00 0.00 N ATOM 127 CD2 HIS A 19 0.904 0.777 -8.012 1.00 0.00 C ATOM 128 CE1 HIS A 19 -0.467 0.859 -9.715 1.00 0.00 C ATOM 129 NE2 HIS A 19 -0.178 0.222 -8.545 1.00 0.00 N ATOM 0 H HIS A 19 4.656 1.453 -7.702 1.00 0.00 H new ATOM 0 HA HIS A 19 3.442 1.854 -10.388 1.00 0.00 H new ATOM 0 HB2 HIS A 19 2.712 2.889 -7.661 1.00 0.00 H new ATOM 0 HB3 HIS A 19 2.204 3.696 -9.131 1.00 0.00 H new ATOM 0 HD2 HIS A 19 1.373 0.484 -7.084 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -1.291 0.631 -10.375 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -0.706 -0.553 -8.145 1.00 0.00 H new ATOM 137 N GLY A 20 5.874 3.315 -8.976 1.00 0.00 N ATOM 138 CA GLY A 20 6.911 4.321 -9.124 1.00 0.00 C ATOM 139 C GLY A 20 6.412 5.695 -8.670 1.00 0.00 C ATOM 140 O GLY A 20 6.745 6.712 -9.276 1.00 0.00 O ATOM 0 H GLY A 20 6.083 2.584 -8.296 1.00 0.00 H new ATOM 0 HA2 GLY A 20 7.785 4.036 -8.538 1.00 0.00 H new ATOM 0 HA3 GLY A 20 7.228 4.371 -10.166 1.00 0.00 H new ATOM 144 N ARG A 21 5.621 5.680 -7.608 1.00 0.00 N ATOM 145 CA ARG A 21 5.072 6.910 -7.065 1.00 0.00 C ATOM 146 C ARG A 21 6.053 7.537 -6.073 1.00 0.00 C ATOM 147 O ARG A 21 5.775 8.589 -5.500 1.00 0.00 O ATOM 148 CB ARG A 21 3.738 6.655 -6.360 1.00 0.00 C ATOM 149 CG ARG A 21 2.581 7.304 -7.124 1.00 0.00 C ATOM 150 CD ARG A 21 1.781 6.256 -7.900 1.00 0.00 C ATOM 151 NE ARG A 21 1.439 6.773 -9.244 1.00 0.00 N ATOM 152 CZ ARG A 21 0.478 7.691 -9.480 1.00 0.00 C ATOM 153 NH1 ARG A 21 -0.245 8.203 -8.462 1.00 0.00 N ATOM 154 NH2 ARG A 21 0.258 8.081 -10.722 1.00 0.00 N ATOM 0 H ARG A 21 5.347 4.834 -7.108 1.00 0.00 H new ATOM 0 HA ARG A 21 4.905 7.593 -7.898 1.00 0.00 H new ATOM 0 HB2 ARG A 21 3.566 5.582 -6.276 1.00 0.00 H new ATOM 0 HB3 ARG A 21 3.777 7.052 -5.346 1.00 0.00 H new ATOM 0 HG2 ARG A 21 1.925 7.824 -6.425 1.00 0.00 H new ATOM 0 HG3 ARG A 21 2.970 8.053 -7.813 1.00 0.00 H new ATOM 0 HD2 ARG A 21 2.361 5.338 -7.991 1.00 0.00 H new ATOM 0 HD3 ARG A 21 0.871 6.005 -7.355 1.00 0.00 H new ATOM 0 HE ARG A 21 1.962 6.413 -10.042 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -0.067 7.897 -7.505 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -0.969 8.896 -8.649 1.00 0.00 H new ATOM 0 HH21 ARG A 21 0.810 7.689 -11.485 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -0.464 8.774 -10.919 1.00 0.00 H new ATOM 167 N ALA A 22 7.182 6.865 -5.900 1.00 0.00 N ATOM 168 CA ALA A 22 8.206 7.342 -4.988 1.00 0.00 C ATOM 169 C ALA A 22 9.586 7.041 -5.574 1.00 0.00 C ATOM 170 O ALA A 22 10.400 7.947 -5.753 1.00 0.00 O ATOM 171 CB ALA A 22 8.004 6.701 -3.613 1.00 0.00 C ATOM 0 H ALA A 22 7.410 5.993 -6.377 1.00 0.00 H new ATOM 0 HA ALA A 22 8.132 8.422 -4.859 1.00 0.00 H new ATOM 0 HB1 ALA A 22 8.773 7.059 -2.928 1.00 0.00 H new ATOM 0 HB2 ALA A 22 7.021 6.970 -3.227 1.00 0.00 H new ATOM 0 HB3 ALA A 22 8.075 5.617 -3.703 1.00 0.00 H new ATOM 177 N LEU A 23 9.809 5.766 -5.858 1.00 0.00 N ATOM 178 CA LEU A 23 11.077 5.335 -6.421 1.00 0.00 C ATOM 179 C LEU A 23 11.539 6.353 -7.465 1.00 0.00 C ATOM 180 O LEU A 23 12.571 6.999 -7.292 1.00 0.00 O ATOM 181 CB LEU A 23 10.966 3.907 -6.961 1.00 0.00 C ATOM 182 CG LEU A 23 10.803 2.804 -5.913 1.00 0.00 C ATOM 183 CD1 LEU A 23 10.229 1.532 -6.540 1.00 0.00 C ATOM 184 CD2 LEU A 23 12.123 2.540 -5.186 1.00 0.00 C ATOM 0 H LEU A 23 9.132 5.017 -5.709 1.00 0.00 H new ATOM 0 HA LEU A 23 11.845 5.300 -5.648 1.00 0.00 H new ATOM 0 HB2 LEU A 23 10.116 3.862 -7.642 1.00 0.00 H new ATOM 0 HB3 LEU A 23 11.858 3.692 -7.550 1.00 0.00 H new ATOM 0 HG LEU A 23 10.087 3.145 -5.166 1.00 0.00 H new ATOM 0 HD11 LEU A 23 10.123 0.764 -5.774 1.00 0.00 H new ATOM 0 HD12 LEU A 23 9.253 1.749 -6.974 1.00 0.00 H new ATOM 0 HD13 LEU A 23 10.901 1.176 -7.320 1.00 0.00 H new ATOM 0 HD21 LEU A 23 11.980 1.752 -4.447 1.00 0.00 H new ATOM 0 HD22 LEU A 23 12.879 2.229 -5.907 1.00 0.00 H new ATOM 0 HD23 LEU A 23 12.452 3.451 -4.686 1.00 0.00 H new HETATM 196 N NH2 A 224 10.753 6.464 -8.526 1.00 0.00 N TER 199 NH2 A 224