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 Set 1.1: A 16 TYR OH : rot 97:sc= 0.059 USER MOD Set 1.2: A 17 GLN : amide:sc= -0.424 X(o=-0.37,f=-0.052) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -0.221 K(o=-0.22,f=-1.9!) USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 HIS : no HD1:sc= -0.0191 X(o=-0.019,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 11 2.898 -11.633 5.483 1.00 0.00 N ATOM 2 CA LEU A 11 4.186 -11.359 4.869 1.00 0.00 C ATOM 3 C LEU A 11 4.010 -11.252 3.353 1.00 0.00 C ATOM 4 O LEU A 11 4.516 -12.089 2.605 1.00 0.00 O ATOM 5 CB LEU A 11 5.217 -12.406 5.296 1.00 0.00 C ATOM 6 CG LEU A 11 6.159 -11.995 6.430 1.00 0.00 C ATOM 7 CD1 LEU A 11 7.008 -10.788 6.027 1.00 0.00 C ATOM 8 CD2 LEU A 11 5.383 -11.744 7.724 1.00 0.00 C ATOM 0 HA LEU A 11 4.577 -10.402 5.214 1.00 0.00 H new ATOM 0 HB2 LEU A 11 4.685 -13.308 5.600 1.00 0.00 H new ATOM 0 HB3 LEU A 11 5.820 -12.669 4.427 1.00 0.00 H new ATOM 0 HG LEU A 11 6.844 -12.821 6.621 1.00 0.00 H new ATOM 0 HD11 LEU A 11 7.668 -10.516 6.851 1.00 0.00 H new ATOM 0 HD12 LEU A 11 7.605 -11.040 5.151 1.00 0.00 H new ATOM 0 HD13 LEU A 11 6.356 -9.947 5.792 1.00 0.00 H new ATOM 0 HD21 LEU A 11 6.076 -11.454 8.513 1.00 0.00 H new ATOM 0 HD22 LEU A 11 4.659 -10.945 7.565 1.00 0.00 H new ATOM 0 HD23 LEU A 11 4.860 -12.654 8.017 1.00 0.00 H new ATOM 20 N SER A 12 3.293 -10.217 2.943 1.00 0.00 N ATOM 21 CA SER A 12 3.044 -9.990 1.530 1.00 0.00 C ATOM 22 C SER A 12 2.531 -8.565 1.310 1.00 0.00 C ATOM 23 O SER A 12 1.324 -8.338 1.257 1.00 0.00 O ATOM 24 CB SER A 12 2.042 -11.006 0.977 1.00 0.00 C ATOM 25 OG SER A 12 2.494 -11.594 -0.240 1.00 0.00 O ATOM 0 H SER A 12 2.876 -9.525 3.566 1.00 0.00 H new ATOM 0 HA SER A 12 3.984 -10.117 0.993 1.00 0.00 H new ATOM 0 HB2 SER A 12 1.873 -11.788 1.717 1.00 0.00 H new ATOM 0 HB3 SER A 12 1.084 -10.515 0.808 1.00 0.00 H new ATOM 0 HG SER A 12 1.828 -12.238 -0.560 1.00 0.00 H new ATOM 31 N GLY A 13 3.475 -7.642 1.189 1.00 0.00 N ATOM 32 CA GLY A 13 3.134 -6.246 0.977 1.00 0.00 C ATOM 33 C GLY A 13 4.155 -5.566 0.063 1.00 0.00 C ATOM 34 O GLY A 13 5.050 -4.868 0.538 1.00 0.00 O ATOM 0 H GLY A 13 4.476 -7.834 1.234 1.00 0.00 H new ATOM 0 HA2 GLY A 13 2.140 -6.174 0.536 1.00 0.00 H new ATOM 0 HA3 GLY A 13 3.096 -5.728 1.935 1.00 0.00 H new ATOM 38 N ALA A 14 3.986 -5.792 -1.232 1.00 0.00 N ATOM 39 CA ALA A 14 4.881 -5.208 -2.215 1.00 0.00 C ATOM 40 C ALA A 14 4.062 -4.675 -3.393 1.00 0.00 C ATOM 41 O ALA A 14 4.253 -5.101 -4.531 1.00 0.00 O ATOM 42 CB ALA A 14 5.913 -6.252 -2.649 1.00 0.00 C ATOM 0 H ALA A 14 3.243 -6.371 -1.622 1.00 0.00 H new ATOM 0 HA ALA A 14 5.426 -4.368 -1.785 1.00 0.00 H new ATOM 0 HB1 ALA A 14 6.585 -5.814 -3.387 1.00 0.00 H new ATOM 0 HB2 ALA A 14 6.488 -6.577 -1.782 1.00 0.00 H new ATOM 0 HB3 ALA A 14 5.401 -7.109 -3.087 1.00 0.00 H new ATOM 48 N GLN A 15 3.166 -3.751 -3.078 1.00 0.00 N ATOM 49 CA GLN A 15 2.316 -3.156 -4.094 1.00 0.00 C ATOM 50 C GLN A 15 2.564 -1.648 -4.177 1.00 0.00 C ATOM 51 O GLN A 15 2.022 -0.973 -5.052 1.00 0.00 O ATOM 52 CB GLN A 15 0.841 -3.454 -3.821 1.00 0.00 C ATOM 53 CG GLN A 15 0.310 -4.521 -4.780 1.00 0.00 C ATOM 54 CD GLN A 15 -0.466 -5.602 -4.023 1.00 0.00 C ATOM 55 OE1 GLN A 15 -0.849 -5.440 -2.876 1.00 0.00 O ATOM 56 NE2 GLN A 15 -0.672 -6.712 -4.726 1.00 0.00 N ATOM 0 H GLN A 15 3.011 -3.400 -2.133 1.00 0.00 H new ATOM 0 HA GLN A 15 2.570 -3.601 -5.056 1.00 0.00 H new ATOM 0 HB2 GLN A 15 0.719 -3.792 -2.792 1.00 0.00 H new ATOM 0 HB3 GLN A 15 0.256 -2.541 -3.928 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -0.338 -4.057 -5.524 1.00 0.00 H new ATOM 0 HG3 GLN A 15 1.141 -4.975 -5.320 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -0.324 -6.782 -5.682 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -1.178 -7.493 -4.309 1.00 0.00 H new ATOM 65 N TYR A 16 3.384 -1.164 -3.257 1.00 0.00 N ATOM 66 CA TYR A 16 3.711 0.251 -3.214 1.00 0.00 C ATOM 67 C TYR A 16 4.890 0.569 -4.134 1.00 0.00 C ATOM 68 O TYR A 16 4.992 1.677 -4.658 1.00 0.00 O ATOM 69 CB TYR A 16 4.113 0.548 -1.768 1.00 0.00 C ATOM 70 CG TYR A 16 5.544 0.132 -1.423 1.00 0.00 C ATOM 71 CD1 TYR A 16 5.806 -1.155 -1.001 1.00 0.00 C ATOM 72 CD2 TYR A 16 6.573 1.045 -1.532 1.00 0.00 C ATOM 73 CE1 TYR A 16 7.153 -1.547 -0.676 1.00 0.00 C ATOM 74 CE2 TYR A 16 7.920 0.654 -1.207 1.00 0.00 C ATOM 75 CZ TYR A 16 8.144 -0.623 -0.795 1.00 0.00 C ATOM 76 OH TYR A 16 9.415 -0.992 -0.488 1.00 0.00 O ATOM 0 H TYR A 16 3.833 -1.727 -2.534 1.00 0.00 H new ATOM 0 HA TYR A 16 2.863 0.851 -3.543 1.00 0.00 H new ATOM 0 HB2 TYR A 16 4.001 1.616 -1.583 1.00 0.00 H new ATOM 0 HB3 TYR A 16 3.424 0.034 -1.097 1.00 0.00 H new ATOM 0 HD1 TYR A 16 5.000 -1.869 -0.914 1.00 0.00 H new ATOM 0 HD2 TYR A 16 6.368 2.053 -1.861 1.00 0.00 H new ATOM 0 HE1 TYR A 16 7.371 -2.552 -0.345 1.00 0.00 H new ATOM 0 HE2 TYR A 16 8.734 1.359 -1.288 1.00 0.00 H new ATOM 0 HH TYR A 16 9.890 -1.242 -1.308 1.00 0.00 H new ATOM 86 N GLN A 17 5.752 -0.423 -4.303 1.00 0.00 N ATOM 87 CA GLN A 17 6.921 -0.263 -5.151 1.00 0.00 C ATOM 88 C GLN A 17 6.625 -0.771 -6.564 1.00 0.00 C ATOM 89 O GLN A 17 7.507 -1.311 -7.231 1.00 0.00 O ATOM 90 CB GLN A 17 8.134 -0.978 -4.554 1.00 0.00 C ATOM 91 CG GLN A 17 9.432 -0.257 -4.922 1.00 0.00 C ATOM 92 CD GLN A 17 10.413 -0.261 -3.748 1.00 0.00 C ATOM 93 OE1 GLN A 17 10.912 -1.291 -3.325 1.00 0.00 O ATOM 94 NE2 GLN A 17 10.661 0.946 -3.247 1.00 0.00 N ATOM 0 H GLN A 17 5.664 -1.341 -3.867 1.00 0.00 H new ATOM 0 HA GLN A 17 7.160 0.799 -5.210 1.00 0.00 H new ATOM 0 HB2 GLN A 17 8.035 -1.025 -3.470 1.00 0.00 H new ATOM 0 HB3 GLN A 17 8.169 -2.005 -4.916 1.00 0.00 H new ATOM 0 HG2 GLN A 17 9.889 -0.742 -5.785 1.00 0.00 H new ATOM 0 HG3 GLN A 17 9.212 0.770 -5.213 1.00 0.00 H new ATOM 0 HE21 GLN A 17 10.209 1.768 -3.649 1.00 0.00 H new ATOM 0 HE22 GLN A 17 11.303 1.050 -2.461 1.00 0.00 H new ATOM 103 N GLN A 18 5.382 -0.580 -6.979 1.00 0.00 N ATOM 104 CA GLN A 18 4.958 -1.012 -8.301 1.00 0.00 C ATOM 105 C GLN A 18 4.264 0.136 -9.037 1.00 0.00 C ATOM 106 O GLN A 18 3.740 -0.054 -10.134 1.00 0.00 O ATOM 107 CB GLN A 18 4.048 -2.238 -8.211 1.00 0.00 C ATOM 108 CG GLN A 18 4.677 -3.441 -8.916 1.00 0.00 C ATOM 109 CD GLN A 18 3.602 -4.411 -9.409 1.00 0.00 C ATOM 110 OE1 GLN A 18 2.920 -5.067 -8.639 1.00 0.00 O ATOM 111 NE2 GLN A 18 3.488 -4.465 -10.733 1.00 0.00 N ATOM 0 H GLN A 18 4.654 -0.132 -6.423 1.00 0.00 H new ATOM 0 HA GLN A 18 5.842 -1.299 -8.870 1.00 0.00 H new ATOM 0 HB2 GLN A 18 3.862 -2.481 -7.165 1.00 0.00 H new ATOM 0 HB3 GLN A 18 3.082 -2.012 -8.662 1.00 0.00 H new ATOM 0 HG2 GLN A 18 5.278 -3.100 -9.759 1.00 0.00 H new ATOM 0 HG3 GLN A 18 5.351 -3.957 -8.232 1.00 0.00 H new ATOM 0 HE21 GLN A 18 4.091 -3.889 -11.321 1.00 0.00 H new ATOM 0 HE22 GLN A 18 2.798 -5.082 -11.161 1.00 0.00 H new ATOM 120 N HIS A 19 4.282 1.300 -8.404 1.00 0.00 N ATOM 121 CA HIS A 19 3.660 2.477 -8.986 1.00 0.00 C ATOM 122 C HIS A 19 4.739 3.494 -9.363 1.00 0.00 C ATOM 123 O HIS A 19 4.468 4.454 -10.081 1.00 0.00 O ATOM 124 CB HIS A 19 2.603 3.055 -8.043 1.00 0.00 C ATOM 125 CG HIS A 19 1.299 2.295 -8.042 1.00 0.00 C ATOM 126 ND1 HIS A 19 0.281 2.551 -8.944 1.00 0.00 N ATOM 127 CD2 HIS A 19 0.858 1.283 -7.240 1.00 0.00 C ATOM 128 CE1 HIS A 19 -0.723 1.725 -8.687 1.00 0.00 C ATOM 129 NE2 HIS A 19 -0.363 0.940 -7.631 1.00 0.00 N ATOM 0 H HIS A 19 4.717 1.453 -7.494 1.00 0.00 H new ATOM 0 HA HIS A 19 3.135 2.201 -9.900 1.00 0.00 H new ATOM 0 HB2 HIS A 19 3.004 3.069 -7.030 1.00 0.00 H new ATOM 0 HB3 HIS A 19 2.408 4.090 -8.323 1.00 0.00 H new ATOM 0 HD2 HIS A 19 1.409 0.837 -6.425 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -1.661 1.681 -9.220 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -0.938 0.210 -7.211 1.00 0.00 H new ATOM 137 N GLY A 20 5.940 3.248 -8.860 1.00 0.00 N ATOM 138 CA GLY A 20 7.062 4.130 -9.135 1.00 0.00 C ATOM 139 C GLY A 20 6.628 5.597 -9.093 1.00 0.00 C ATOM 140 O GLY A 20 7.074 6.403 -9.909 1.00 0.00 O ATOM 0 H GLY A 20 6.161 2.451 -8.264 1.00 0.00 H new ATOM 0 HA2 GLY A 20 7.852 3.959 -8.403 1.00 0.00 H new ATOM 0 HA3 GLY A 20 7.480 3.898 -10.115 1.00 0.00 H new ATOM 144 N ARG A 21 5.764 5.899 -8.136 1.00 0.00 N ATOM 145 CA ARG A 21 5.265 7.255 -7.978 1.00 0.00 C ATOM 146 C ARG A 21 6.309 8.127 -7.280 1.00 0.00 C ATOM 147 O ARG A 21 6.082 9.314 -7.053 1.00 0.00 O ATOM 148 CB ARG A 21 3.969 7.273 -7.165 1.00 0.00 C ATOM 149 CG ARG A 21 2.987 8.306 -7.721 1.00 0.00 C ATOM 150 CD ARG A 21 1.938 8.685 -6.674 1.00 0.00 C ATOM 151 NE ARG A 21 0.656 8.010 -6.972 1.00 0.00 N ATOM 152 CZ ARG A 21 0.327 6.779 -6.526 1.00 0.00 C ATOM 153 NH1 ARG A 21 1.185 6.078 -5.755 1.00 0.00 N ATOM 154 NH2 ARG A 21 -0.847 6.272 -6.854 1.00 0.00 N ATOM 0 H ARG A 21 5.396 5.228 -7.462 1.00 0.00 H new ATOM 0 HA ARG A 21 5.062 7.652 -8.973 1.00 0.00 H new ATOM 0 HB2 ARG A 21 3.511 6.284 -7.183 1.00 0.00 H new ATOM 0 HB3 ARG A 21 4.192 7.502 -6.123 1.00 0.00 H new ATOM 0 HG2 ARG A 21 3.530 9.197 -8.035 1.00 0.00 H new ATOM 0 HG3 ARG A 21 2.494 7.904 -8.606 1.00 0.00 H new ATOM 0 HD2 ARG A 21 2.285 8.401 -5.681 1.00 0.00 H new ATOM 0 HD3 ARG A 21 1.796 9.766 -6.665 1.00 0.00 H new ATOM 0 HE ARG A 21 -0.022 8.506 -7.551 1.00 0.00 H new ATOM 0 HH11 ARG A 21 2.090 6.478 -5.505 1.00 0.00 H new ATOM 0 HH12 ARG A 21 0.929 5.149 -5.422 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -1.490 6.809 -7.436 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -1.111 5.343 -6.525 1.00 0.00 H new ATOM 167 N ALA A 22 7.435 7.504 -6.958 1.00 0.00 N ATOM 168 CA ALA A 22 8.516 8.209 -6.290 1.00 0.00 C ATOM 169 C ALA A 22 9.611 7.211 -5.908 1.00 0.00 C ATOM 170 O ALA A 22 10.762 7.361 -6.314 1.00 0.00 O ATOM 171 CB ALA A 22 7.962 8.960 -5.078 1.00 0.00 C ATOM 0 H ALA A 22 7.621 6.519 -7.148 1.00 0.00 H new ATOM 0 HA ALA A 22 8.962 8.948 -6.956 1.00 0.00 H new ATOM 0 HB1 ALA A 22 8.772 9.489 -4.576 1.00 0.00 H new ATOM 0 HB2 ALA A 22 7.209 9.677 -5.407 1.00 0.00 H new ATOM 0 HB3 ALA A 22 7.509 8.250 -4.386 1.00 0.00 H new ATOM 177 N LEU A 23 9.212 6.212 -5.133 1.00 0.00 N ATOM 178 CA LEU A 23 10.145 5.189 -4.692 1.00 0.00 C ATOM 179 C LEU A 23 10.172 4.054 -5.717 1.00 0.00 C ATOM 180 O LEU A 23 11.210 3.778 -6.316 1.00 0.00 O ATOM 181 CB LEU A 23 9.804 4.729 -3.273 1.00 0.00 C ATOM 182 CG LEU A 23 10.993 4.363 -2.384 1.00 0.00 C ATOM 183 CD1 LEU A 23 11.778 5.610 -1.974 1.00 0.00 C ATOM 184 CD2 LEU A 23 10.539 3.547 -1.170 1.00 0.00 C ATOM 0 H LEU A 23 8.256 6.090 -4.800 1.00 0.00 H new ATOM 0 HA LEU A 23 11.156 5.593 -4.637 1.00 0.00 H new ATOM 0 HB2 LEU A 23 9.238 5.521 -2.782 1.00 0.00 H new ATOM 0 HB3 LEU A 23 9.146 3.862 -3.341 1.00 0.00 H new ATOM 0 HG LEU A 23 11.669 3.733 -2.962 1.00 0.00 H new ATOM 0 HD11 LEU A 23 12.618 5.320 -1.342 1.00 0.00 H new ATOM 0 HD12 LEU A 23 12.151 6.114 -2.865 1.00 0.00 H new ATOM 0 HD13 LEU A 23 11.125 6.286 -1.422 1.00 0.00 H new ATOM 0 HD21 LEU A 23 11.404 3.300 -0.554 1.00 0.00 H new ATOM 0 HD22 LEU A 23 9.831 4.132 -0.583 1.00 0.00 H new ATOM 0 HD23 LEU A 23 10.059 2.628 -1.508 1.00 0.00 H new HETATM 196 N NH2 A 224 9.018 3.426 -5.887 1.00 0.00 N TER 199 NH2 A 224