USER MOD reduce.3.24.130724 H: found=0, std=0, add=100, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 98 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 1 LEU N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 GLN : amide:sc= 0 K(o=0,f=-1) USER MOD Single : A 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 10 GLN : amide:sc= -1.01 K(o=-1,f=-1.6) USER MOD Single : A 11 GLN : amide:sc= -0.162 X(o=-0.16,f=-0.034) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 5.038 -13.205 3.312 1.00 64.05 N ATOM 2 CA LEU A 1 5.534 -11.968 2.718 1.00 14.32 C ATOM 3 C LEU A 1 5.820 -10.924 3.794 1.00 74.45 C ATOM 4 O LEU A 1 5.129 -10.860 4.810 1.00 62.32 O ATOM 5 CB LEU A 1 4.518 -11.418 1.715 1.00 0.22 C ATOM 6 CG LEU A 1 5.096 -10.837 0.424 1.00 24.22 C ATOM 7 CD1 LEU A 1 5.082 -11.879 -0.683 1.00 75.23 C ATOM 8 CD2 LEU A 1 4.321 -9.597 0.003 1.00 63.31 C ATOM 0 H1 LEU A 1 4.851 -13.900 2.561 1.00 64.05 H new ATOM 0 H2 LEU A 1 5.751 -13.586 3.966 1.00 64.05 H new ATOM 0 H3 LEU A 1 4.159 -13.012 3.832 1.00 64.05 H new ATOM 0 HA LEU A 1 6.465 -12.191 2.197 1.00 14.32 H new ATOM 0 HB2 LEU A 1 3.827 -12.219 1.452 1.00 0.22 H new ATOM 0 HB3 LEU A 1 3.933 -10.642 2.209 1.00 0.22 H new ATOM 0 HG LEU A 1 6.131 -10.548 0.609 1.00 24.22 H new ATOM 0 HD11 LEU A 1 5.497 -11.448 -1.594 1.00 75.23 H new ATOM 0 HD12 LEU A 1 5.682 -12.738 -0.382 1.00 75.23 H new ATOM 0 HD13 LEU A 1 4.057 -12.200 -0.868 1.00 75.23 H new ATOM 0 HD21 LEU A 1 4.746 -9.197 -0.917 1.00 63.31 H new ATOM 0 HD22 LEU A 1 3.277 -9.860 -0.164 1.00 63.31 H new ATOM 0 HD23 LEU A 1 4.384 -8.844 0.789 1.00 63.31 H new ATOM 20 N GLY A 2 6.842 -10.107 3.561 1.00 51.43 N ATOM 21 CA GLY A 2 7.200 -9.076 4.517 1.00 13.42 C ATOM 22 C GLY A 2 6.321 -7.846 4.400 1.00 3.10 C ATOM 23 O GLY A 2 5.217 -7.811 4.942 1.00 1.13 O ATOM 0 H GLY A 2 7.429 -10.141 2.727 1.00 51.43 H new ATOM 0 HA2 GLY A 2 7.123 -9.479 5.527 1.00 13.42 H new ATOM 0 HA3 GLY A 2 8.241 -8.790 4.366 1.00 13.42 H new ATOM 27 N GLN A 3 6.813 -6.834 3.692 1.00 61.52 N ATOM 28 CA GLN A 3 6.065 -5.596 3.508 1.00 63.31 C ATOM 29 C GLN A 3 5.807 -4.912 4.846 1.00 25.24 C ATOM 30 O GLN A 3 4.672 -4.861 5.319 1.00 62.04 O ATOM 31 CB GLN A 3 4.738 -5.878 2.801 1.00 0.54 C ATOM 32 CG GLN A 3 4.790 -5.657 1.298 1.00 24.32 C ATOM 33 CD GLN A 3 3.528 -6.117 0.597 1.00 74.23 C ATOM 34 OE1 GLN A 3 2.601 -6.624 1.230 1.00 64.40 O ATOM 35 NE2 GLN A 3 3.484 -5.942 -0.719 1.00 14.22 N ATOM 0 H GLN A 3 7.726 -6.847 3.237 1.00 61.52 H new ATOM 0 HA GLN A 3 6.663 -4.928 2.889 1.00 63.31 H new ATOM 0 HB2 GLN A 3 4.443 -6.909 2.998 1.00 0.54 H new ATOM 0 HB3 GLN A 3 3.966 -5.238 3.227 1.00 0.54 H new ATOM 0 HG2 GLN A 3 4.948 -4.598 1.096 1.00 24.32 H new ATOM 0 HG3 GLN A 3 5.646 -6.191 0.885 1.00 24.32 H new ATOM 0 HE21 GLN A 3 4.275 -5.518 -1.204 1.00 14.22 H new ATOM 0 HE22 GLN A 3 2.659 -6.232 -1.245 1.00 14.22 H new ATOM 44 N GLN A 4 6.869 -4.389 5.452 1.00 55.10 N ATOM 45 CA GLN A 4 6.756 -3.709 6.737 1.00 40.10 C ATOM 46 C GLN A 4 6.101 -4.613 7.776 1.00 73.13 C ATOM 47 O GLN A 4 4.930 -4.438 8.113 1.00 23.34 O ATOM 48 CB GLN A 4 5.950 -2.418 6.586 1.00 54.12 C ATOM 49 CG GLN A 4 5.839 -1.616 7.872 1.00 14.24 C ATOM 50 CD GLN A 4 4.533 -0.853 7.974 1.00 55.15 C ATOM 51 OE1 GLN A 4 3.631 -1.238 8.719 1.00 4.12 O ATOM 52 NE2 GLN A 4 4.423 0.236 7.222 1.00 41.31 N ATOM 0 H GLN A 4 7.816 -4.423 5.074 1.00 55.10 H new ATOM 0 HA GLN A 4 7.761 -3.463 7.079 1.00 40.10 H new ATOM 0 HB2 GLN A 4 6.414 -1.797 5.820 1.00 54.12 H new ATOM 0 HB3 GLN A 4 4.948 -2.664 6.233 1.00 54.12 H new ATOM 0 HG2 GLN A 4 5.929 -2.289 8.724 1.00 14.24 H new ATOM 0 HG3 GLN A 4 6.671 -0.914 7.931 1.00 14.24 H new ATOM 0 HE21 GLN A 4 5.195 0.519 6.619 1.00 41.31 H new ATOM 0 HE22 GLN A 4 3.566 0.789 7.248 1.00 41.31 H new ATOM 61 N GLN A 5 6.863 -5.579 8.278 1.00 63.03 N ATOM 62 CA GLN A 5 6.355 -6.511 9.277 1.00 23.13 C ATOM 63 C GLN A 5 7.423 -7.529 9.665 1.00 0.42 C ATOM 64 O GLN A 5 7.568 -8.567 9.021 1.00 40.13 O ATOM 65 CB GLN A 5 5.114 -7.233 8.749 1.00 44.44 C ATOM 66 CG GLN A 5 3.912 -7.133 9.674 1.00 64.22 C ATOM 67 CD GLN A 5 2.605 -6.993 8.919 1.00 21.22 C ATOM 68 OE1 GLN A 5 2.337 -7.737 7.975 1.00 31.34 O ATOM 69 NE2 GLN A 5 1.783 -6.036 9.332 1.00 55.10 N ATOM 0 H GLN A 5 7.834 -5.737 8.009 1.00 63.03 H new ATOM 0 HA GLN A 5 6.084 -5.939 10.165 1.00 23.13 H new ATOM 0 HB2 GLN A 5 4.849 -6.818 7.776 1.00 44.44 H new ATOM 0 HB3 GLN A 5 5.355 -8.284 8.592 1.00 44.44 H new ATOM 0 HG2 GLN A 5 3.869 -8.021 10.305 1.00 64.22 H new ATOM 0 HG3 GLN A 5 4.038 -6.277 10.336 1.00 64.22 H new ATOM 0 HE21 GLN A 5 2.046 -5.442 10.119 1.00 55.10 H new ATOM 0 HE22 GLN A 5 0.889 -5.894 8.863 1.00 55.10 H new ATOM 78 N ALA A 6 8.168 -7.223 10.722 1.00 24.02 N ATOM 79 CA ALA A 6 9.222 -8.112 11.197 1.00 52.32 C ATOM 80 C ALA A 6 10.323 -8.264 10.153 1.00 2.13 C ATOM 81 O ALA A 6 10.433 -9.301 9.499 1.00 63.01 O ATOM 82 CB ALA A 6 8.642 -9.472 11.558 1.00 43.45 C ATOM 0 H ALA A 6 8.062 -6.367 11.266 1.00 24.02 H new ATOM 0 HA ALA A 6 9.663 -7.669 12.090 1.00 52.32 H new ATOM 0 HB1 ALA A 6 9.440 -10.126 11.911 1.00 43.45 H new ATOM 0 HB2 ALA A 6 7.896 -9.353 12.344 1.00 43.45 H new ATOM 0 HB3 ALA A 6 8.174 -9.913 10.678 1.00 43.45 H new ATOM 88 N PHE A 7 11.136 -7.224 10.002 1.00 4.20 N ATOM 89 CA PHE A 7 12.229 -7.241 9.036 1.00 32.52 C ATOM 90 C PHE A 7 13.297 -8.253 9.441 1.00 33.33 C ATOM 91 O PHE A 7 13.613 -9.188 8.706 1.00 71.54 O ATOM 92 CB PHE A 7 12.851 -5.849 8.912 1.00 55.01 C ATOM 93 CG PHE A 7 12.850 -5.315 7.508 1.00 60.31 C ATOM 94 CD1 PHE A 7 14.025 -4.880 6.918 1.00 65.04 C ATOM 95 CD2 PHE A 7 11.674 -5.249 6.779 1.00 52.54 C ATOM 96 CE1 PHE A 7 14.029 -4.389 5.626 1.00 54.23 C ATOM 97 CE2 PHE A 7 11.671 -4.759 5.486 1.00 12.43 C ATOM 98 CZ PHE A 7 12.849 -4.327 4.910 1.00 63.15 C ATOM 0 H PHE A 7 11.059 -6.358 10.536 1.00 4.20 H new ATOM 0 HA PHE A 7 11.821 -7.536 8.069 1.00 32.52 H new ATOM 0 HB2 PHE A 7 12.307 -5.158 9.555 1.00 55.01 H new ATOM 0 HB3 PHE A 7 13.877 -5.884 9.278 1.00 55.01 H new ATOM 0 HD1 PHE A 7 14.950 -4.925 7.474 1.00 65.04 H new ATOM 0 HD2 PHE A 7 10.749 -5.584 7.225 1.00 52.54 H new ATOM 0 HE1 PHE A 7 14.953 -4.055 5.177 1.00 54.23 H new ATOM 0 HE2 PHE A 7 10.748 -4.714 4.927 1.00 12.43 H new ATOM 0 HZ PHE A 7 12.848 -3.941 3.901 1.00 63.15 H new ATOM 108 N PRO A 8 13.867 -8.063 10.640 1.00 0.33 N ATOM 109 CA PRO A 8 14.908 -8.948 11.171 1.00 0.34 C ATOM 110 C PRO A 8 14.366 -10.325 11.539 1.00 42.21 C ATOM 111 O PRO A 8 13.157 -10.546 11.601 1.00 74.31 O ATOM 112 CB PRO A 8 15.394 -8.213 12.423 1.00 13.32 C ATOM 113 CG PRO A 8 14.238 -7.370 12.840 1.00 43.53 C ATOM 114 CD PRO A 8 13.539 -6.969 11.570 1.00 1.11 C ATOM 0 HA PRO A 8 15.693 -9.138 10.439 1.00 0.34 H new ATOM 0 HB2 PRO A 8 15.677 -8.914 13.209 1.00 13.32 H new ATOM 0 HB3 PRO A 8 16.272 -7.603 12.209 1.00 13.32 H new ATOM 0 HG2 PRO A 8 13.567 -7.924 13.496 1.00 43.53 H new ATOM 0 HG3 PRO A 8 14.574 -6.494 13.394 1.00 43.53 H new ATOM 0 HD2 PRO A 8 12.463 -6.875 11.716 1.00 1.11 H new ATOM 0 HD3 PRO A 8 13.896 -6.007 11.201 1.00 1.11 H new ATOM 122 N PRO A 9 15.280 -11.274 11.789 1.00 3.12 N ATOM 123 CA PRO A 9 14.917 -12.646 12.156 1.00 40.10 C ATOM 124 C PRO A 9 14.304 -12.730 13.550 1.00 64.42 C ATOM 125 O PRO A 9 14.981 -12.493 14.550 1.00 62.02 O ATOM 126 CB PRO A 9 16.254 -13.390 12.113 1.00 31.24 C ATOM 127 CG PRO A 9 17.281 -12.338 12.355 1.00 70.44 C ATOM 128 CD PRO A 9 16.739 -11.080 11.734 1.00 61.50 C ATOM 0 HA PRO A 9 14.162 -13.061 11.488 1.00 40.10 H new ATOM 0 HB2 PRO A 9 16.298 -14.169 12.874 1.00 31.24 H new ATOM 0 HB3 PRO A 9 16.405 -13.877 11.150 1.00 31.24 H new ATOM 0 HG2 PRO A 9 17.457 -12.202 13.422 1.00 70.44 H new ATOM 0 HG3 PRO A 9 18.236 -12.614 11.907 1.00 70.44 H new ATOM 0 HD2 PRO A 9 17.048 -10.193 12.288 1.00 61.50 H new ATOM 0 HD3 PRO A 9 17.089 -10.954 10.710 1.00 61.50 H new ATOM 136 N GLN A 10 13.021 -13.070 13.607 1.00 32.24 N ATOM 137 CA GLN A 10 12.318 -13.186 14.880 1.00 50.43 C ATOM 138 C GLN A 10 10.866 -13.599 14.664 1.00 70.20 C ATOM 139 O GLN A 10 9.983 -12.752 14.533 1.00 41.03 O ATOM 140 CB GLN A 10 12.375 -11.860 15.640 1.00 4.42 C ATOM 141 CG GLN A 10 11.455 -11.811 16.849 1.00 73.12 C ATOM 142 CD GLN A 10 10.258 -10.905 16.635 1.00 4.32 C ATOM 143 OE1 GLN A 10 10.368 -9.850 16.010 1.00 40.24 O ATOM 144 NE2 GLN A 10 9.106 -11.312 17.155 1.00 24.11 N ATOM 0 H GLN A 10 12.447 -13.270 12.788 1.00 32.24 H new ATOM 0 HA GLN A 10 12.812 -13.957 15.471 1.00 50.43 H new ATOM 0 HB2 GLN A 10 13.400 -11.682 15.966 1.00 4.42 H new ATOM 0 HB3 GLN A 10 12.111 -11.050 14.960 1.00 4.42 H new ATOM 0 HG2 GLN A 10 11.107 -12.818 17.077 1.00 73.12 H new ATOM 0 HG3 GLN A 10 12.018 -11.464 17.716 1.00 73.12 H new ATOM 0 HE21 GLN A 10 9.060 -12.194 17.666 1.00 24.11 H new ATOM 0 HE22 GLN A 10 8.267 -10.743 17.044 1.00 24.11 H new ATOM 153 N GLN A 11 10.627 -14.906 14.628 1.00 22.22 N ATOM 154 CA GLN A 11 9.282 -15.431 14.427 1.00 31.21 C ATOM 155 C GLN A 11 8.728 -15.006 13.071 1.00 4.42 C ATOM 156 O GLN A 11 7.792 -14.212 12.977 1.00 73.30 O ATOM 157 CB GLN A 11 8.353 -14.952 15.544 1.00 75.23 C ATOM 158 CG GLN A 11 7.018 -15.679 15.578 1.00 54.33 C ATOM 159 CD GLN A 11 5.879 -14.786 16.031 1.00 30.41 C ATOM 160 OE1 GLN A 11 5.171 -15.102 16.988 1.00 4.43 O ATOM 161 NE2 GLN A 11 5.696 -13.665 15.344 1.00 0.35 N ATOM 0 H GLN A 11 11.347 -15.620 14.735 1.00 22.22 H new ATOM 0 HA GLN A 11 9.337 -16.519 14.451 1.00 31.21 H new ATOM 0 HB2 GLN A 11 8.854 -15.084 16.503 1.00 75.23 H new ATOM 0 HB3 GLN A 11 8.173 -13.884 15.422 1.00 75.23 H new ATOM 0 HG2 GLN A 11 6.796 -16.069 14.585 1.00 54.33 H new ATOM 0 HG3 GLN A 11 7.092 -16.536 16.248 1.00 54.33 H new ATOM 0 HE21 GLN A 11 6.307 -13.443 14.558 1.00 0.35 H new ATOM 0 HE22 GLN A 11 4.945 -13.025 15.602 1.00 0.35 H new ATOM 170 N PRO A 12 9.320 -15.544 11.995 1.00 42.15 N ATOM 171 CA PRO A 12 8.903 -15.234 10.624 1.00 75.41 C ATOM 172 C PRO A 12 7.536 -15.821 10.288 1.00 71.42 C ATOM 173 O PRO A 12 7.252 -16.978 10.602 1.00 51.52 O ATOM 174 CB PRO A 12 9.990 -15.886 9.766 1.00 0.20 C ATOM 175 CG PRO A 12 10.533 -16.985 10.613 1.00 42.51 C ATOM 176 CD PRO A 12 10.442 -16.497 12.032 1.00 4.34 C ATOM 0 HA PRO A 12 8.800 -14.161 10.462 1.00 75.41 H new ATOM 0 HB2 PRO A 12 9.580 -16.271 8.833 1.00 0.20 H new ATOM 0 HB3 PRO A 12 10.768 -15.170 9.501 1.00 0.20 H new ATOM 0 HG2 PRO A 12 9.959 -17.902 10.478 1.00 42.51 H new ATOM 0 HG3 PRO A 12 11.565 -17.212 10.344 1.00 42.51 H new ATOM 0 HD2 PRO A 12 10.251 -17.315 12.727 1.00 4.34 H new ATOM 0 HD3 PRO A 12 11.367 -16.017 12.352 1.00 4.34 H new ATOM 184 N TYR A 13 6.694 -15.018 9.648 1.00 74.23 N ATOM 185 CA TYR A 13 5.355 -15.458 9.271 1.00 45.03 C ATOM 186 C TYR A 13 5.260 -15.682 7.765 1.00 52.13 C ATOM 187 O TYR A 13 4.778 -14.822 7.029 1.00 44.10 O ATOM 188 CB TYR A 13 4.314 -14.428 9.712 1.00 42.13 C ATOM 189 CG TYR A 13 2.905 -14.973 9.757 1.00 54.15 C ATOM 190 CD1 TYR A 13 2.460 -15.714 10.844 1.00 31.35 C ATOM 191 CD2 TYR A 13 2.018 -14.748 8.711 1.00 12.31 C ATOM 192 CE1 TYR A 13 1.173 -16.215 10.890 1.00 41.13 C ATOM 193 CE2 TYR A 13 0.729 -15.243 8.748 1.00 32.14 C ATOM 194 CZ TYR A 13 0.311 -15.976 9.840 1.00 63.24 C ATOM 195 OH TYR A 13 -0.971 -16.473 9.880 1.00 55.31 O ATOM 0 H TYR A 13 6.914 -14.059 9.379 1.00 74.23 H new ATOM 0 HA TYR A 13 5.155 -16.404 9.774 1.00 45.03 H new ATOM 0 HB2 TYR A 13 4.582 -14.054 10.700 1.00 42.13 H new ATOM 0 HB3 TYR A 13 4.344 -13.578 9.030 1.00 42.13 H new ATOM 0 HD1 TYR A 13 3.132 -15.902 11.668 1.00 31.35 H new ATOM 0 HD2 TYR A 13 2.342 -14.176 7.854 1.00 12.31 H new ATOM 0 HE1 TYR A 13 0.844 -16.790 11.743 1.00 41.13 H new ATOM 0 HE2 TYR A 13 0.052 -15.057 7.927 1.00 32.14 H new ATOM 0 HH TYR A 13 -1.448 -16.214 9.064 1.00 55.31 H new TER 205 TYR A 13