USER MOD reduce.3.24.130724 H: found=0, std=0, add=76, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 77 hydrogens (0 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 2 THR OG1 : rot 180:sc= -1.05 USER MOD Single : A 5 GLN : amide:sc= -0.0151 X(o=-0.015,f=-0.015) USER MOD Single : A 7 GLN : amide:sc= -0.266 X(o=-0.27,f=0) USER MOD ----------------------------------------------------------------- ATOM 18 N THR A 2 -8.460 -6.632 -1.708 1.00 0.00 N ATOM 19 CA THR A 2 -9.223 -6.100 -0.585 1.00 0.00 C ATOM 20 C THR A 2 -8.723 -4.712 -0.197 1.00 0.00 C ATOM 21 O THR A 2 -7.564 -4.372 -0.437 1.00 0.00 O ATOM 22 CB THR A 2 -9.128 -7.039 0.622 1.00 0.00 C ATOM 23 OG1 THR A 2 -7.937 -6.799 1.352 1.00 0.00 O ATOM 24 CG2 THR A 2 -9.148 -8.505 0.250 1.00 0.00 C ATOM 0 HA THR A 2 -10.265 -6.023 -0.895 1.00 0.00 H new ATOM 0 HB THR A 2 -10.012 -6.823 1.222 1.00 0.00 H new ATOM 0 HG1 THR A 2 -7.895 -7.407 2.119 1.00 0.00 H new ATOM 0 HG21 THR A 2 -9.077 -9.111 1.154 1.00 0.00 H new ATOM 0 HG22 THR A 2 -10.078 -8.736 -0.270 1.00 0.00 H new ATOM 0 HG23 THR A 2 -8.303 -8.726 -0.402 1.00 0.00 H new ATOM 32 N PRO A 3 -9.588 -3.892 0.421 1.00 0.00 N ATOM 33 CA PRO A 3 -9.221 -2.541 0.850 1.00 0.00 C ATOM 34 C PRO A 3 -8.109 -2.560 1.893 1.00 0.00 C ATOM 35 O PRO A 3 -7.365 -1.591 2.041 1.00 0.00 O ATOM 36 CB PRO A 3 -10.514 -1.982 1.453 1.00 0.00 C ATOM 37 CG PRO A 3 -11.336 -3.180 1.785 1.00 0.00 C ATOM 38 CD PRO A 3 -10.985 -4.218 0.757 1.00 0.00 C ATOM 0 HA PRO A 3 -8.837 -1.941 0.025 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -10.309 -1.386 2.342 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -11.031 -1.333 0.746 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -11.117 -3.537 2.791 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -12.400 -2.944 1.755 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -11.079 -5.228 1.155 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -11.635 -4.157 -0.116 1.00 0.00 H new ATOM 46 N ALA A 4 -8.003 -3.672 2.615 1.00 0.00 N ATOM 47 CA ALA A 4 -6.985 -3.822 3.641 1.00 0.00 C ATOM 48 C ALA A 4 -5.589 -3.832 3.030 1.00 0.00 C ATOM 49 O ALA A 4 -4.668 -3.198 3.546 1.00 0.00 O ATOM 50 CB ALA A 4 -7.223 -5.095 4.440 1.00 0.00 C ATOM 0 H ALA A 4 -8.613 -4.482 2.505 1.00 0.00 H new ATOM 0 HA ALA A 4 -7.053 -2.967 4.314 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -6.453 -5.194 5.205 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -8.203 -5.048 4.916 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -7.184 -5.956 3.773 1.00 0.00 H new ATOM 56 N GLN A 5 -5.439 -4.558 1.926 1.00 0.00 N ATOM 57 CA GLN A 5 -4.155 -4.652 1.241 1.00 0.00 C ATOM 58 C GLN A 5 -3.726 -3.292 0.701 1.00 0.00 C ATOM 59 O GLN A 5 -2.585 -2.870 0.888 1.00 0.00 O ATOM 60 CB GLN A 5 -4.236 -5.664 0.098 1.00 0.00 C ATOM 61 CG GLN A 5 -4.762 -7.025 0.527 1.00 0.00 C ATOM 62 CD GLN A 5 -3.848 -7.715 1.519 1.00 0.00 C ATOM 63 OE1 GLN A 5 -2.727 -8.100 1.184 1.00 0.00 O ATOM 64 NE2 GLN A 5 -4.322 -7.878 2.748 1.00 0.00 N ATOM 0 H GLN A 5 -6.191 -5.089 1.487 1.00 0.00 H new ATOM 0 HA GLN A 5 -3.410 -4.988 1.963 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -4.881 -5.265 -0.685 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -3.245 -5.788 -0.338 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -5.750 -6.905 0.971 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -4.882 -7.658 -0.352 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -5.257 -7.544 2.983 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -3.752 -8.338 3.458 1.00 0.00 H new ATOM 73 N ARG A 6 -4.649 -2.610 0.032 1.00 0.00 N ATOM 74 CA ARG A 6 -4.370 -1.300 -0.536 1.00 0.00 C ATOM 75 C ARG A 6 -3.964 -0.313 0.552 1.00 0.00 C ATOM 76 O ARG A 6 -3.013 0.451 0.392 1.00 0.00 O ATOM 77 CB ARG A 6 -5.595 -0.775 -1.285 1.00 0.00 C ATOM 78 CG ARG A 6 -5.250 0.117 -2.466 1.00 0.00 C ATOM 79 CD ARG A 6 -4.771 1.485 -2.009 1.00 0.00 C ATOM 80 NE ARG A 6 -5.253 2.554 -2.881 1.00 0.00 N ATOM 81 CZ ARG A 6 -4.705 2.858 -4.055 1.00 0.00 C ATOM 82 NH1 ARG A 6 -3.657 2.177 -4.502 1.00 0.00 N ATOM 83 NH2 ARG A 6 -5.207 3.844 -4.785 1.00 0.00 N ATOM 0 H ARG A 6 -5.599 -2.945 -0.130 1.00 0.00 H new ATOM 0 HA ARG A 6 -3.541 -1.403 -1.237 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -6.184 -1.621 -1.639 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -6.224 -0.217 -0.591 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -4.476 -0.358 -3.068 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -6.126 0.232 -3.105 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -5.113 1.667 -0.990 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -3.681 1.499 -1.987 1.00 0.00 H new ATOM 0 HE ARG A 6 -6.057 3.100 -2.571 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -3.268 1.416 -3.945 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -3.241 2.414 -5.403 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -6.013 4.370 -4.447 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -4.787 4.077 -5.685 1.00 0.00 H new ATOM 97 N GLN A 7 -4.698 -0.335 1.660 1.00 0.00 N ATOM 98 CA GLN A 7 -4.421 0.557 2.779 1.00 0.00 C ATOM 99 C GLN A 7 -3.058 0.254 3.394 1.00 0.00 C ATOM 100 O GLN A 7 -2.333 1.163 3.799 1.00 0.00 O ATOM 101 CB GLN A 7 -5.516 0.431 3.841 1.00 0.00 C ATOM 102 CG GLN A 7 -6.175 1.754 4.195 1.00 0.00 C ATOM 103 CD GLN A 7 -7.403 2.036 3.352 1.00 0.00 C ATOM 104 OE1 GLN A 7 -8.495 2.254 3.877 1.00 0.00 O ATOM 105 NE2 GLN A 7 -7.230 2.035 2.035 1.00 0.00 N ATOM 0 H GLN A 7 -5.490 -0.961 1.806 1.00 0.00 H new ATOM 0 HA GLN A 7 -4.407 1.580 2.402 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -6.279 -0.261 3.484 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -5.087 -0.005 4.743 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -6.456 1.746 5.248 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -5.455 2.561 4.063 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -6.307 1.849 1.642 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -8.020 2.220 1.417 1.00 0.00 H new ATOM 114 N ALA A 8 -2.715 -1.029 3.462 1.00 0.00 N ATOM 115 CA ALA A 8 -1.445 -1.452 4.028 1.00 0.00 C ATOM 116 C ALA A 8 -0.274 -0.831 3.274 1.00 0.00 C ATOM 117 O ALA A 8 0.715 -0.412 3.877 1.00 0.00 O ATOM 118 CB ALA A 8 -1.339 -2.969 4.014 1.00 0.00 C ATOM 0 H ALA A 8 -3.303 -1.793 3.130 1.00 0.00 H new ATOM 0 HA ALA A 8 -1.403 -1.106 5.061 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -0.383 -3.271 4.441 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -2.150 -3.396 4.603 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -1.408 -3.329 2.988 1.00 0.00 H new ATOM 124 N ARG A 9 -0.394 -0.778 1.953 1.00 0.00 N ATOM 125 CA ARG A 9 0.650 -0.211 1.113 1.00 0.00 C ATOM 126 C ARG A 9 0.837 1.272 1.407 1.00 0.00 C ATOM 127 O ARG A 9 1.956 1.739 1.622 1.00 0.00 O ATOM 128 CB ARG A 9 0.313 -0.413 -0.365 1.00 0.00 C ATOM 129 CG ARG A 9 0.021 -1.859 -0.730 1.00 0.00 C ATOM 130 CD ARG A 9 -0.748 -1.962 -2.037 1.00 0.00 C ATOM 131 NE ARG A 9 0.084 -2.474 -3.123 1.00 0.00 N ATOM 132 CZ ARG A 9 -0.218 -2.345 -4.413 1.00 0.00 C ATOM 133 NH1 ARG A 9 -1.329 -1.721 -4.783 1.00 0.00 N ATOM 134 NH2 ARG A 9 0.595 -2.842 -5.336 1.00 0.00 N ATOM 0 H ARG A 9 -1.206 -1.122 1.441 1.00 0.00 H new ATOM 0 HA ARG A 9 1.583 -0.728 1.337 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -0.553 0.199 -0.619 1.00 0.00 H new ATOM 0 HB3 ARG A 9 1.145 -0.055 -0.971 1.00 0.00 H new ATOM 0 HG2 ARG A 9 0.958 -2.410 -0.814 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -0.554 -2.328 0.069 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -1.609 -2.617 -1.900 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -1.134 -0.980 -2.309 1.00 0.00 H new ATOM 0 HE ARG A 9 0.947 -2.959 -2.878 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -1.957 -1.337 -4.077 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -1.555 -1.625 -5.773 1.00 0.00 H new ATOM 0 HH21 ARG A 9 1.450 -3.322 -5.057 1.00 0.00 H new ATOM 0 HH22 ARG A 9 0.365 -2.744 -6.325 1.00 0.00 H new ATOM 148 N LEU A 10 -0.269 2.009 1.415 1.00 0.00 N ATOM 149 CA LEU A 10 -0.237 3.440 1.681 1.00 0.00 C ATOM 150 C LEU A 10 0.421 3.736 3.026 1.00 0.00 C ATOM 151 O LEU A 10 0.940 4.831 3.248 1.00 0.00 O ATOM 152 CB LEU A 10 -1.655 4.015 1.653 1.00 0.00 C ATOM 153 CG LEU A 10 -2.033 4.731 0.354 1.00 0.00 C ATOM 154 CD1 LEU A 10 -3.173 4.007 -0.347 1.00 0.00 C ATOM 155 CD2 LEU A 10 -2.408 6.180 0.628 1.00 0.00 C ATOM 0 H LEU A 10 -1.202 1.635 1.239 1.00 0.00 H new ATOM 0 HA LEU A 10 0.357 3.915 0.900 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -2.364 3.205 1.824 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -1.765 4.714 2.482 1.00 0.00 H new ATOM 0 HG LEU A 10 -1.165 4.721 -0.305 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -3.426 4.532 -1.268 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -2.866 2.988 -0.583 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -4.045 3.981 0.307 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -2.673 6.671 -0.309 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -3.259 6.213 1.309 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -1.561 6.696 1.081 1.00 0.00 H new