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 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 TYR OH : rot 180:sc= -0.151 USER MOD Single : A 17 GLN : amide:sc= -0.0591 K(o=-0.059,f=-3.5!) USER MOD Single : A 18 GLN : amide:sc= -0.255 K(o=-0.26,f=-1.6!) USER MOD Single : A 19 HIS : no HD1:sc= -0.0136 X(o=-0.014,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 11 0.519 -5.890 4.710 1.00 0.00 N ATOM 2 CA LEU A 11 -0.549 -5.823 3.728 1.00 0.00 C ATOM 3 C LEU A 11 -0.025 -5.151 2.457 1.00 0.00 C ATOM 4 O LEU A 11 -0.062 -5.742 1.378 1.00 0.00 O ATOM 5 CB LEU A 11 -1.781 -5.138 4.322 1.00 0.00 C ATOM 6 CG LEU A 11 -3.122 -5.827 4.062 1.00 0.00 C ATOM 7 CD1 LEU A 11 -3.447 -5.850 2.567 1.00 0.00 C ATOM 8 CD2 LEU A 11 -3.147 -7.228 4.675 1.00 0.00 C ATOM 0 HA LEU A 11 -0.874 -6.825 3.449 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -1.641 -5.054 5.400 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -1.834 -4.123 3.927 1.00 0.00 H new ATOM 0 HG LEU A 11 -3.904 -5.247 4.552 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -4.405 -6.345 2.411 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -3.501 -4.828 2.191 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -2.667 -6.393 2.033 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -4.111 -7.695 4.476 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -2.353 -7.832 4.235 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -2.994 -7.157 5.752 1.00 0.00 H new ATOM 20 N SER A 12 0.449 -3.926 2.625 1.00 0.00 N ATOM 21 CA SER A 12 0.979 -3.168 1.505 1.00 0.00 C ATOM 22 C SER A 12 2.496 -3.348 1.422 1.00 0.00 C ATOM 23 O SER A 12 3.110 -3.905 2.332 1.00 0.00 O ATOM 24 CB SER A 12 0.628 -1.684 1.629 1.00 0.00 C ATOM 25 OG SER A 12 -0.767 -1.481 1.844 1.00 0.00 O ATOM 0 H SER A 12 0.477 -3.439 3.521 1.00 0.00 H new ATOM 0 HA SER A 12 0.523 -3.547 0.590 1.00 0.00 H new ATOM 0 HB2 SER A 12 1.189 -1.246 2.454 1.00 0.00 H new ATOM 0 HB3 SER A 12 0.935 -1.162 0.723 1.00 0.00 H new ATOM 0 HG SER A 12 -0.950 -0.521 1.920 1.00 0.00 H new ATOM 31 N GLY A 13 3.058 -2.868 0.322 1.00 0.00 N ATOM 32 CA GLY A 13 4.492 -2.970 0.109 1.00 0.00 C ATOM 33 C GLY A 13 4.807 -3.294 -1.354 1.00 0.00 C ATOM 34 O GLY A 13 5.194 -2.412 -2.118 1.00 0.00 O ATOM 0 H GLY A 13 2.546 -2.408 -0.431 1.00 0.00 H new ATOM 0 HA2 GLY A 13 4.973 -2.033 0.389 1.00 0.00 H new ATOM 0 HA3 GLY A 13 4.905 -3.745 0.754 1.00 0.00 H new ATOM 38 N ALA A 14 4.628 -4.561 -1.698 1.00 0.00 N ATOM 39 CA ALA A 14 4.888 -5.013 -3.054 1.00 0.00 C ATOM 40 C ALA A 14 4.009 -4.224 -4.026 1.00 0.00 C ATOM 41 O ALA A 14 4.502 -3.686 -5.017 1.00 0.00 O ATOM 42 CB ALA A 14 4.651 -6.521 -3.145 1.00 0.00 C ATOM 0 H ALA A 14 4.306 -5.289 -1.060 1.00 0.00 H new ATOM 0 HA ALA A 14 5.927 -4.831 -3.327 1.00 0.00 H new ATOM 0 HB1 ALA A 14 4.846 -6.859 -4.163 1.00 0.00 H new ATOM 0 HB2 ALA A 14 5.320 -7.037 -2.456 1.00 0.00 H new ATOM 0 HB3 ALA A 14 3.617 -6.743 -2.881 1.00 0.00 H new ATOM 48 N GLN A 15 2.723 -4.181 -3.710 1.00 0.00 N ATOM 49 CA GLN A 15 1.770 -3.467 -4.543 1.00 0.00 C ATOM 50 C GLN A 15 1.985 -1.957 -4.420 1.00 0.00 C ATOM 51 O GLN A 15 1.351 -1.177 -5.129 1.00 0.00 O ATOM 52 CB GLN A 15 0.334 -3.849 -4.183 1.00 0.00 C ATOM 53 CG GLN A 15 -0.112 -5.095 -4.950 1.00 0.00 C ATOM 54 CD GLN A 15 -1.585 -4.996 -5.350 1.00 0.00 C ATOM 55 OE1 GLN A 15 -1.933 -4.558 -6.434 1.00 0.00 O ATOM 56 NE2 GLN A 15 -2.429 -5.425 -4.416 1.00 0.00 N ATOM 0 H GLN A 15 2.318 -4.629 -2.888 1.00 0.00 H new ATOM 0 HA GLN A 15 1.937 -3.754 -5.581 1.00 0.00 H new ATOM 0 HB2 GLN A 15 0.261 -4.032 -3.111 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -0.335 -3.019 -4.411 1.00 0.00 H new ATOM 0 HG2 GLN A 15 0.503 -5.217 -5.842 1.00 0.00 H new ATOM 0 HG3 GLN A 15 0.042 -5.980 -4.333 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -2.071 -5.780 -3.529 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -3.434 -5.399 -4.586 1.00 0.00 H new ATOM 65 N TYR A 16 2.880 -1.591 -3.514 1.00 0.00 N ATOM 66 CA TYR A 16 3.185 -0.188 -3.289 1.00 0.00 C ATOM 67 C TYR A 16 4.515 0.196 -3.940 1.00 0.00 C ATOM 68 O TYR A 16 4.860 1.374 -4.009 1.00 0.00 O ATOM 69 CB TYR A 16 3.306 -0.021 -1.773 1.00 0.00 C ATOM 70 CG TYR A 16 3.209 1.431 -1.297 1.00 0.00 C ATOM 71 CD1 TYR A 16 4.291 2.275 -1.433 1.00 0.00 C ATOM 72 CD2 TYR A 16 2.039 1.894 -0.732 1.00 0.00 C ATOM 73 CE1 TYR A 16 4.201 3.640 -0.985 1.00 0.00 C ATOM 74 CE2 TYR A 16 1.948 3.260 -0.284 1.00 0.00 C ATOM 75 CZ TYR A 16 3.033 4.065 -0.433 1.00 0.00 C ATOM 76 OH TYR A 16 2.947 5.355 -0.010 1.00 0.00 O ATOM 0 H TYR A 16 3.403 -2.241 -2.928 1.00 0.00 H new ATOM 0 HA TYR A 16 2.410 0.447 -3.719 1.00 0.00 H new ATOM 0 HB2 TYR A 16 2.522 -0.604 -1.290 1.00 0.00 H new ATOM 0 HB3 TYR A 16 4.259 -0.437 -1.447 1.00 0.00 H new ATOM 0 HD1 TYR A 16 5.207 1.912 -1.876 1.00 0.00 H new ATOM 0 HD2 TYR A 16 1.192 1.233 -0.626 1.00 0.00 H new ATOM 0 HE1 TYR A 16 5.041 4.311 -1.085 1.00 0.00 H new ATOM 0 HE2 TYR A 16 1.038 3.636 0.160 1.00 0.00 H new ATOM 0 HH TYR A 16 2.055 5.519 0.361 1.00 0.00 H new ATOM 86 N GLN A 17 5.227 -0.823 -4.401 1.00 0.00 N ATOM 87 CA GLN A 17 6.511 -0.608 -5.045 1.00 0.00 C ATOM 88 C GLN A 17 6.459 -1.070 -6.502 1.00 0.00 C ATOM 89 O GLN A 17 7.475 -1.474 -7.066 1.00 0.00 O ATOM 90 CB GLN A 17 7.632 -1.320 -4.285 1.00 0.00 C ATOM 91 CG GLN A 17 8.516 -0.316 -3.542 1.00 0.00 C ATOM 92 CD GLN A 17 7.971 -0.038 -2.139 1.00 0.00 C ATOM 93 OE1 GLN A 17 6.803 -0.234 -1.849 1.00 0.00 O ATOM 94 NE2 GLN A 17 8.882 0.427 -1.288 1.00 0.00 N ATOM 0 H GLN A 17 4.938 -1.799 -4.341 1.00 0.00 H new ATOM 0 HA GLN A 17 6.727 0.460 -5.030 1.00 0.00 H new ATOM 0 HB2 GLN A 17 7.203 -2.027 -3.575 1.00 0.00 H new ATOM 0 HB3 GLN A 17 8.239 -1.898 -4.982 1.00 0.00 H new ATOM 0 HG2 GLN A 17 9.532 -0.704 -3.471 1.00 0.00 H new ATOM 0 HG3 GLN A 17 8.569 0.615 -4.107 1.00 0.00 H new ATOM 0 HE21 GLN A 17 9.844 0.568 -1.597 1.00 0.00 H new ATOM 0 HE22 GLN A 17 8.619 0.642 -0.326 1.00 0.00 H new ATOM 103 N GLN A 18 5.265 -0.993 -7.071 1.00 0.00 N ATOM 104 CA GLN A 18 5.067 -1.398 -8.453 1.00 0.00 C ATOM 105 C GLN A 18 4.394 -0.274 -9.244 1.00 0.00 C ATOM 106 O GLN A 18 4.046 -0.454 -10.411 1.00 0.00 O ATOM 107 CB GLN A 18 4.252 -2.690 -8.534 1.00 0.00 C ATOM 108 CG GLN A 18 5.082 -3.825 -9.137 1.00 0.00 C ATOM 109 CD GLN A 18 4.701 -4.066 -10.600 1.00 0.00 C ATOM 110 OE1 GLN A 18 3.577 -3.848 -11.019 1.00 0.00 O ATOM 111 NE2 GLN A 18 5.699 -4.526 -11.349 1.00 0.00 N ATOM 0 H GLN A 18 4.425 -0.656 -6.601 1.00 0.00 H new ATOM 0 HA GLN A 18 6.043 -1.595 -8.897 1.00 0.00 H new ATOM 0 HB2 GLN A 18 3.912 -2.973 -7.538 1.00 0.00 H new ATOM 0 HB3 GLN A 18 3.361 -2.525 -9.140 1.00 0.00 H new ATOM 0 HG2 GLN A 18 6.142 -3.581 -9.069 1.00 0.00 H new ATOM 0 HG3 GLN A 18 4.928 -4.738 -8.562 1.00 0.00 H new ATOM 0 HE21 GLN A 18 6.617 -4.686 -10.933 1.00 0.00 H new ATOM 0 HE22 GLN A 18 5.547 -4.718 -12.339 1.00 0.00 H new ATOM 120 N HIS A 19 4.230 0.859 -8.578 1.00 0.00 N ATOM 121 CA HIS A 19 3.606 2.012 -9.205 1.00 0.00 C ATOM 122 C HIS A 19 4.641 3.124 -9.382 1.00 0.00 C ATOM 123 O HIS A 19 4.396 4.097 -10.093 1.00 0.00 O ATOM 124 CB HIS A 19 2.380 2.465 -8.408 1.00 0.00 C ATOM 125 CG HIS A 19 1.147 1.625 -8.648 1.00 0.00 C ATOM 126 ND1 HIS A 19 0.257 1.878 -9.677 1.00 0.00 N ATOM 127 CD2 HIS A 19 0.667 0.536 -7.983 1.00 0.00 C ATOM 128 CE1 HIS A 19 -0.711 0.975 -9.623 1.00 0.00 C ATOM 129 NE2 HIS A 19 -0.455 0.145 -8.572 1.00 0.00 N ATOM 0 H HIS A 19 4.518 1.004 -7.610 1.00 0.00 H new ATOM 0 HA HIS A 19 3.244 1.740 -10.196 1.00 0.00 H new ATOM 0 HB2 HIS A 19 2.621 2.442 -7.345 1.00 0.00 H new ATOM 0 HB3 HIS A 19 2.157 3.501 -8.662 1.00 0.00 H new ATOM 0 HD2 HIS A 19 1.123 0.070 -7.122 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -1.555 0.908 -10.294 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -1.032 -0.646 -8.286 1.00 0.00 H new ATOM 137 N GLY A 20 5.775 2.943 -8.722 1.00 0.00 N ATOM 138 CA GLY A 20 6.850 3.919 -8.799 1.00 0.00 C ATOM 139 C GLY A 20 6.324 5.333 -8.542 1.00 0.00 C ATOM 140 O GLY A 20 6.489 6.221 -9.377 1.00 0.00 O ATOM 0 H GLY A 20 5.974 2.135 -8.131 1.00 0.00 H new ATOM 0 HA2 GLY A 20 7.621 3.675 -8.068 1.00 0.00 H new ATOM 0 HA3 GLY A 20 7.318 3.874 -9.783 1.00 0.00 H new ATOM 144 N ARG A 21 5.704 5.497 -7.383 1.00 0.00 N ATOM 145 CA ARG A 21 5.154 6.788 -7.006 1.00 0.00 C ATOM 146 C ARG A 21 6.237 7.662 -6.370 1.00 0.00 C ATOM 147 O ARG A 21 6.023 8.850 -6.137 1.00 0.00 O ATOM 148 CB ARG A 21 3.996 6.627 -6.020 1.00 0.00 C ATOM 149 CG ARG A 21 4.480 6.028 -4.698 1.00 0.00 C ATOM 150 CD ARG A 21 3.515 6.363 -3.557 1.00 0.00 C ATOM 151 NE ARG A 21 4.253 6.989 -2.438 1.00 0.00 N ATOM 152 CZ ARG A 21 3.692 7.811 -1.526 1.00 0.00 C ATOM 153 NH1 ARG A 21 2.378 8.113 -1.595 1.00 0.00 N ATOM 154 NH2 ARG A 21 4.446 8.315 -0.567 1.00 0.00 N ATOM 0 H ARG A 21 5.570 4.758 -6.693 1.00 0.00 H new ATOM 0 HA ARG A 21 4.782 7.266 -7.912 1.00 0.00 H new ATOM 0 HB2 ARG A 21 3.533 7.596 -5.836 1.00 0.00 H new ATOM 0 HB3 ARG A 21 3.230 5.985 -6.455 1.00 0.00 H new ATOM 0 HG2 ARG A 21 4.571 4.946 -4.796 1.00 0.00 H new ATOM 0 HG3 ARG A 21 5.473 6.411 -4.463 1.00 0.00 H new ATOM 0 HD2 ARG A 21 2.737 7.038 -3.914 1.00 0.00 H new ATOM 0 HD3 ARG A 21 3.017 5.457 -3.213 1.00 0.00 H new ATOM 0 HE ARG A 21 5.249 6.787 -2.350 1.00 0.00 H new ATOM 0 HH11 ARG A 21 1.803 7.719 -2.340 1.00 0.00 H new ATOM 0 HH12 ARG A 21 1.961 8.735 -0.903 1.00 0.00 H new ATOM 0 HH21 ARG A 21 5.438 8.082 -0.522 1.00 0.00 H new ATOM 0 HH22 ARG A 21 4.037 8.938 0.130 1.00 0.00 H new ATOM 167 N ALA A 22 7.377 7.039 -6.108 1.00 0.00 N ATOM 168 CA ALA A 22 8.494 7.745 -5.504 1.00 0.00 C ATOM 169 C ALA A 22 9.682 6.790 -5.371 1.00 0.00 C ATOM 170 O ALA A 22 10.707 6.974 -6.027 1.00 0.00 O ATOM 171 CB ALA A 22 8.062 8.328 -4.158 1.00 0.00 C ATOM 0 H ALA A 22 7.551 6.053 -6.303 1.00 0.00 H new ATOM 0 HA ALA A 22 8.808 8.577 -6.134 1.00 0.00 H new ATOM 0 HB1 ALA A 22 8.900 8.858 -3.705 1.00 0.00 H new ATOM 0 HB2 ALA A 22 7.235 9.021 -4.310 1.00 0.00 H new ATOM 0 HB3 ALA A 22 7.743 7.522 -3.498 1.00 0.00 H new ATOM 177 N LEU A 23 9.506 5.792 -4.519 1.00 0.00 N ATOM 178 CA LEU A 23 10.551 4.808 -4.291 1.00 0.00 C ATOM 179 C LEU A 23 11.853 5.527 -3.931 1.00 0.00 C ATOM 180 O LEU A 23 11.886 6.754 -3.851 1.00 0.00 O ATOM 181 CB LEU A 23 10.679 3.874 -5.496 1.00 0.00 C ATOM 182 CG LEU A 23 10.060 2.483 -5.335 1.00 0.00 C ATOM 183 CD1 LEU A 23 9.423 2.011 -6.644 1.00 0.00 C ATOM 184 CD2 LEU A 23 11.089 1.483 -4.804 1.00 0.00 C ATOM 0 H LEU A 23 8.655 5.643 -3.977 1.00 0.00 H new ATOM 0 HA LEU A 23 10.294 4.169 -3.446 1.00 0.00 H new ATOM 0 HB2 LEU A 23 10.217 4.358 -6.357 1.00 0.00 H new ATOM 0 HB3 LEU A 23 11.737 3.754 -5.727 1.00 0.00 H new ATOM 0 HG LEU A 23 9.263 2.548 -4.595 1.00 0.00 H new ATOM 0 HD11 LEU A 23 8.991 1.020 -6.502 1.00 0.00 H new ATOM 0 HD12 LEU A 23 8.640 2.709 -6.940 1.00 0.00 H new ATOM 0 HD13 LEU A 23 10.184 1.967 -7.423 1.00 0.00 H new ATOM 0 HD21 LEU A 23 10.623 0.503 -4.699 1.00 0.00 H new ATOM 0 HD22 LEU A 23 11.924 1.415 -5.501 1.00 0.00 H new ATOM 0 HD23 LEU A 23 11.454 1.817 -3.833 1.00 0.00 H new HETATM 196 N NH2 A 224 12.893 4.733 -3.724 1.00 0.00 N TER 199 NH2 A 224