USER MOD reduce.3.24.130724 H: found=0, std=0, add=98, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 96 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+ -111:sc= 0.0927 (180deg=-0.0242) USER MOD Single : A 3 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 5 GLN : amide:sc= -0.169 K(o=-0.17,f=-5.3!) USER MOD Single : A 10 GLN : amide:sc= 0 K(o=0,f=-0.96) USER MOD Single : A 11 GLN : amide:sc= -0.0922 K(o=-0.092,f=-0.74) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 5.914 -1.711 -0.053 1.00 24.02 N ATOM 2 CA LEU A 1 5.159 -1.594 -1.295 1.00 72.02 C ATOM 3 C LEU A 1 4.939 -0.130 -1.663 1.00 35.12 C ATOM 4 O LEU A 1 5.115 0.762 -0.834 1.00 64.13 O ATOM 5 CB LEU A 1 3.812 -2.307 -1.165 1.00 72.31 C ATOM 6 CG LEU A 1 2.840 -1.723 -0.140 1.00 35.55 C ATOM 7 CD1 LEU A 1 1.591 -1.195 -0.828 1.00 40.34 C ATOM 8 CD2 LEU A 1 2.473 -2.769 0.903 1.00 21.25 C ATOM 0 H1 LEU A 1 6.860 -2.091 -0.257 1.00 24.02 H new ATOM 0 H2 LEU A 1 6.005 -0.773 0.388 1.00 24.02 H new ATOM 0 H3 LEU A 1 5.416 -2.352 0.597 1.00 24.02 H new ATOM 0 HA LEU A 1 5.738 -2.066 -2.089 1.00 72.02 H new ATOM 0 HB2 LEU A 1 3.326 -2.303 -2.141 1.00 72.31 H new ATOM 0 HB3 LEU A 1 3.999 -3.349 -0.906 1.00 72.31 H new ATOM 0 HG LEU A 1 3.332 -0.891 0.364 1.00 35.55 H new ATOM 0 HD11 LEU A 1 0.911 -0.783 -0.082 1.00 40.34 H new ATOM 0 HD12 LEU A 1 1.868 -0.414 -1.536 1.00 40.34 H new ATOM 0 HD13 LEU A 1 1.097 -2.008 -1.359 1.00 40.34 H new ATOM 0 HD21 LEU A 1 1.780 -2.336 1.625 1.00 21.25 H new ATOM 0 HD22 LEU A 1 2.001 -3.621 0.413 1.00 21.25 H new ATOM 0 HD23 LEU A 1 3.374 -3.100 1.419 1.00 21.25 H new ATOM 20 N GLY A 2 4.549 0.109 -2.911 1.00 50.24 N ATOM 21 CA GLY A 2 4.309 1.466 -3.366 1.00 54.23 C ATOM 22 C GLY A 2 5.410 1.977 -4.273 1.00 44.42 C ATOM 23 O GLY A 2 5.352 1.802 -5.490 1.00 13.51 O ATOM 0 H GLY A 2 4.395 -0.613 -3.615 1.00 50.24 H new ATOM 0 HA2 GLY A 2 3.358 1.505 -3.897 1.00 54.23 H new ATOM 0 HA3 GLY A 2 4.219 2.125 -2.502 1.00 54.23 H new ATOM 27 N GLN A 3 6.416 2.612 -3.680 1.00 3.01 N ATOM 28 CA GLN A 3 7.535 3.152 -4.444 1.00 14.32 C ATOM 29 C GLN A 3 8.865 2.785 -3.795 1.00 20.00 C ATOM 30 O GLN A 3 9.844 3.523 -3.905 1.00 32.30 O ATOM 31 CB GLN A 3 7.413 4.673 -4.560 1.00 70.32 C ATOM 32 CG GLN A 3 6.091 5.134 -5.153 1.00 22.31 C ATOM 33 CD GLN A 3 6.258 6.282 -6.128 1.00 51.40 C ATOM 34 OE1 GLN A 3 5.825 6.204 -7.278 1.00 34.41 O ATOM 35 NE2 GLN A 3 6.888 7.359 -5.673 1.00 25.20 N ATOM 0 H GLN A 3 6.479 2.765 -2.674 1.00 3.01 H new ATOM 0 HA GLN A 3 7.506 2.715 -5.442 1.00 14.32 H new ATOM 0 HB2 GLN A 3 7.532 5.115 -3.571 1.00 70.32 H new ATOM 0 HB3 GLN A 3 8.229 5.049 -5.177 1.00 70.32 H new ATOM 0 HG2 GLN A 3 5.614 4.297 -5.662 1.00 22.31 H new ATOM 0 HG3 GLN A 3 5.423 5.440 -4.348 1.00 22.31 H new ATOM 0 HE21 GLN A 3 7.231 7.382 -4.713 1.00 25.20 H new ATOM 0 HE22 GLN A 3 7.029 8.164 -6.284 1.00 25.20 H new ATOM 44 N GLN A 4 8.892 1.641 -3.119 1.00 22.10 N ATOM 45 CA GLN A 4 10.103 1.177 -2.452 1.00 12.14 C ATOM 46 C GLN A 4 10.821 0.128 -3.294 1.00 40.22 C ATOM 47 O GLN A 4 10.187 -0.640 -4.018 1.00 4.43 O ATOM 48 CB GLN A 4 9.763 0.599 -1.077 1.00 30.21 C ATOM 49 CG GLN A 4 10.863 0.794 -0.046 1.00 60.30 C ATOM 50 CD GLN A 4 10.402 0.486 1.365 1.00 72.01 C ATOM 51 OE1 GLN A 4 10.353 -0.674 1.775 1.00 2.14 O ATOM 52 NE2 GLN A 4 10.060 1.526 2.116 1.00 2.15 N ATOM 0 H GLN A 4 8.090 1.019 -3.019 1.00 22.10 H new ATOM 0 HA GLN A 4 10.768 2.031 -2.325 1.00 12.14 H new ATOM 0 HB2 GLN A 4 8.848 1.065 -0.712 1.00 30.21 H new ATOM 0 HB3 GLN A 4 9.558 -0.467 -1.181 1.00 30.21 H new ATOM 0 HG2 GLN A 4 11.708 0.153 -0.296 1.00 60.30 H new ATOM 0 HG3 GLN A 4 11.220 1.823 -0.091 1.00 60.30 H new ATOM 0 HE21 GLN A 4 10.116 2.471 1.735 1.00 2.15 H new ATOM 0 HE22 GLN A 4 9.741 1.380 3.074 1.00 2.15 H new ATOM 61 N GLN A 5 12.146 0.103 -3.195 1.00 62.30 N ATOM 62 CA GLN A 5 12.950 -0.852 -3.949 1.00 51.35 C ATOM 63 C GLN A 5 14.170 -1.290 -3.147 1.00 5.02 C ATOM 64 O GLN A 5 14.622 -0.601 -2.232 1.00 44.11 O ATOM 65 CB GLN A 5 13.392 -0.239 -5.279 1.00 65.04 C ATOM 66 CG GLN A 5 13.836 1.210 -5.164 1.00 1.42 C ATOM 67 CD GLN A 5 12.811 2.180 -5.717 1.00 13.41 C ATOM 68 OE1 GLN A 5 11.621 2.082 -5.416 1.00 74.24 O ATOM 69 NE2 GLN A 5 13.268 3.125 -6.530 1.00 54.42 N ATOM 0 H GLN A 5 12.685 0.732 -2.601 1.00 62.30 H new ATOM 0 HA GLN A 5 12.335 -1.730 -4.148 1.00 51.35 H new ATOM 0 HB2 GLN A 5 14.212 -0.830 -5.687 1.00 65.04 H new ATOM 0 HB3 GLN A 5 12.568 -0.302 -5.990 1.00 65.04 H new ATOM 0 HG2 GLN A 5 14.026 1.446 -4.117 1.00 1.42 H new ATOM 0 HG3 GLN A 5 14.778 1.341 -5.696 1.00 1.42 H new ATOM 0 HE21 GLN A 5 14.262 3.169 -6.753 1.00 54.42 H new ATOM 0 HE22 GLN A 5 12.625 3.807 -6.932 1.00 54.42 H new ATOM 78 N PRO A 6 14.718 -2.464 -3.495 1.00 51.10 N ATOM 79 CA PRO A 6 15.894 -3.020 -2.819 1.00 73.53 C ATOM 80 C PRO A 6 17.162 -2.229 -3.118 1.00 5.15 C ATOM 81 O PRO A 6 17.931 -2.584 -4.011 1.00 1.34 O ATOM 82 CB PRO A 6 15.998 -4.435 -3.396 1.00 11.32 C ATOM 83 CG PRO A 6 15.332 -4.351 -4.726 1.00 63.40 C ATOM 84 CD PRO A 6 14.231 -3.338 -4.576 1.00 25.24 C ATOM 0 HA PRO A 6 15.792 -2.993 -1.734 1.00 73.53 H new ATOM 0 HB2 PRO A 6 17.038 -4.748 -3.493 1.00 11.32 H new ATOM 0 HB3 PRO A 6 15.505 -5.163 -2.751 1.00 11.32 H new ATOM 0 HG2 PRO A 6 16.039 -4.047 -5.498 1.00 63.40 H new ATOM 0 HG3 PRO A 6 14.932 -5.320 -5.024 1.00 63.40 H new ATOM 0 HD2 PRO A 6 14.067 -2.782 -5.499 1.00 25.24 H new ATOM 0 HD3 PRO A 6 13.283 -3.810 -4.316 1.00 25.24 H new ATOM 92 N ALA A 7 17.375 -1.155 -2.364 1.00 25.33 N ATOM 93 CA ALA A 7 18.553 -0.315 -2.546 1.00 75.11 C ATOM 94 C ALA A 7 19.833 -1.100 -2.282 1.00 42.31 C ATOM 95 O ALA A 7 19.826 -2.146 -1.634 1.00 22.33 O ATOM 96 CB ALA A 7 18.479 0.901 -1.635 1.00 1.21 C ATOM 0 H ALA A 7 16.747 -0.846 -1.622 1.00 25.33 H new ATOM 0 HA ALA A 7 18.573 0.022 -3.582 1.00 75.11 H new ATOM 0 HB1 ALA A 7 19.365 1.519 -1.781 1.00 1.21 H new ATOM 0 HB2 ALA A 7 17.588 1.481 -1.874 1.00 1.21 H new ATOM 0 HB3 ALA A 7 18.432 0.575 -0.596 1.00 1.21 H new ATOM 102 N PRO A 8 20.960 -0.585 -2.796 1.00 41.20 N ATOM 103 CA PRO A 8 22.270 -1.222 -2.629 1.00 13.24 C ATOM 104 C PRO A 8 22.773 -1.143 -1.191 1.00 61.34 C ATOM 105 O PRO A 8 22.235 -0.413 -0.359 1.00 3.11 O ATOM 106 CB PRO A 8 23.179 -0.414 -3.558 1.00 55.04 C ATOM 107 CG PRO A 8 22.521 0.919 -3.667 1.00 22.52 C ATOM 108 CD PRO A 8 21.043 0.659 -3.580 1.00 14.24 C ATOM 0 HA PRO A 8 22.238 -2.286 -2.862 1.00 13.24 H new ATOM 0 HB2 PRO A 8 24.186 -0.326 -3.149 1.00 55.04 H new ATOM 0 HB3 PRO A 8 23.272 -0.891 -4.534 1.00 55.04 H new ATOM 0 HG2 PRO A 8 22.848 1.582 -2.867 1.00 22.52 H new ATOM 0 HG3 PRO A 8 22.777 1.405 -4.609 1.00 22.52 H new ATOM 0 HD2 PRO A 8 20.519 1.479 -3.089 1.00 14.24 H new ATOM 0 HD3 PRO A 8 20.597 0.542 -4.568 1.00 14.24 H new ATOM 116 N PRO A 9 23.830 -1.912 -0.891 1.00 22.31 N ATOM 117 CA PRO A 9 24.430 -1.946 0.446 1.00 31.23 C ATOM 118 C PRO A 9 25.152 -0.648 0.791 1.00 64.33 C ATOM 119 O PRO A 9 25.792 -0.038 -0.066 1.00 21.25 O ATOM 120 CB PRO A 9 25.426 -3.106 0.359 1.00 14.42 C ATOM 121 CG PRO A 9 25.765 -3.205 -1.088 1.00 25.12 C ATOM 122 CD PRO A 9 24.522 -2.808 -1.834 1.00 12.54 C ATOM 0 HA PRO A 9 23.679 -2.069 1.226 1.00 31.23 H new ATOM 0 HB2 PRO A 9 26.314 -2.912 0.961 1.00 14.42 H new ATOM 0 HB3 PRO A 9 24.987 -4.033 0.727 1.00 14.42 H new ATOM 0 HG2 PRO A 9 26.597 -2.548 -1.339 1.00 25.12 H new ATOM 0 HG3 PRO A 9 26.069 -4.219 -1.349 1.00 25.12 H new ATOM 0 HD2 PRO A 9 24.759 -2.301 -2.769 1.00 12.54 H new ATOM 0 HD3 PRO A 9 23.911 -3.675 -2.087 1.00 12.54 H new ATOM 130 N GLN A 10 25.046 -0.233 2.049 1.00 53.24 N ATOM 131 CA GLN A 10 25.689 0.993 2.505 1.00 45.42 C ATOM 132 C GLN A 10 26.865 0.681 3.425 1.00 41.22 C ATOM 133 O GLN A 10 26.678 0.216 4.549 1.00 65.44 O ATOM 134 CB GLN A 10 24.680 1.884 3.231 1.00 4.35 C ATOM 135 CG GLN A 10 24.395 3.192 2.512 1.00 54.34 C ATOM 136 CD GLN A 10 23.353 4.034 3.222 1.00 74.32 C ATOM 137 OE1 GLN A 10 22.760 3.603 4.212 1.00 50.42 O ATOM 138 NE2 GLN A 10 23.123 5.241 2.719 1.00 2.21 N ATOM 0 H GLN A 10 24.521 -0.728 2.770 1.00 53.24 H new ATOM 0 HA GLN A 10 26.066 1.523 1.630 1.00 45.42 H new ATOM 0 HB2 GLN A 10 23.746 1.336 3.354 1.00 4.35 H new ATOM 0 HB3 GLN A 10 25.055 2.103 4.231 1.00 4.35 H new ATOM 0 HG2 GLN A 10 25.319 3.763 2.424 1.00 54.34 H new ATOM 0 HG3 GLN A 10 24.055 2.978 1.499 1.00 54.34 H new ATOM 0 HE21 GLN A 10 23.638 5.558 1.897 1.00 2.21 H new ATOM 0 HE22 GLN A 10 22.432 5.852 3.154 1.00 2.21 H new ATOM 147 N GLN A 11 28.075 0.940 2.940 1.00 40.54 N ATOM 148 CA GLN A 11 29.281 0.686 3.719 1.00 72.31 C ATOM 149 C GLN A 11 30.301 1.802 3.523 1.00 3.03 C ATOM 150 O GLN A 11 31.326 1.631 2.863 1.00 60.23 O ATOM 151 CB GLN A 11 29.895 -0.658 3.323 1.00 70.12 C ATOM 152 CG GLN A 11 30.011 -0.855 1.820 1.00 53.32 C ATOM 153 CD GLN A 11 31.380 -1.353 1.400 1.00 13.51 C ATOM 154 OE1 GLN A 11 32.064 -2.038 2.161 1.00 40.43 O ATOM 155 NE2 GLN A 11 31.787 -1.010 0.183 1.00 21.15 N ATOM 0 H GLN A 11 28.246 1.326 2.011 1.00 40.54 H new ATOM 0 HA GLN A 11 29.003 0.654 4.772 1.00 72.31 H new ATOM 0 HB2 GLN A 11 30.886 -0.741 3.769 1.00 70.12 H new ATOM 0 HB3 GLN A 11 29.289 -1.462 3.741 1.00 70.12 H new ATOM 0 HG2 GLN A 11 29.253 -1.566 1.491 1.00 53.32 H new ATOM 0 HG3 GLN A 11 29.802 0.089 1.317 1.00 53.32 H new ATOM 0 HE21 GLN A 11 31.187 -0.441 -0.414 1.00 21.15 H new ATOM 0 HE22 GLN A 11 32.700 -1.316 -0.155 1.00 21.15 H new ATOM 164 N PRO A 12 30.017 2.974 4.110 1.00 12.04 N ATOM 165 CA PRO A 12 30.898 4.142 4.015 1.00 71.31 C ATOM 166 C PRO A 12 32.195 3.954 4.794 1.00 0.45 C ATOM 167 O PRO A 12 32.183 3.498 5.938 1.00 50.10 O ATOM 168 CB PRO A 12 30.063 5.268 4.629 1.00 34.44 C ATOM 169 CG PRO A 12 29.115 4.578 5.549 1.00 25.35 C ATOM 170 CD PRO A 12 28.813 3.249 4.913 1.00 43.30 C ATOM 0 HA PRO A 12 31.209 4.336 2.988 1.00 71.31 H new ATOM 0 HB2 PRO A 12 30.691 5.978 5.167 1.00 34.44 H new ATOM 0 HB3 PRO A 12 29.531 5.830 3.861 1.00 34.44 H new ATOM 0 HG2 PRO A 12 29.556 4.446 6.537 1.00 25.35 H new ATOM 0 HG3 PRO A 12 28.205 5.163 5.682 1.00 25.35 H new ATOM 0 HD2 PRO A 12 28.643 2.475 5.661 1.00 43.30 H new ATOM 0 HD3 PRO A 12 27.918 3.294 4.293 1.00 43.30 H new ATOM 178 N TYR A 13 33.312 4.310 4.169 1.00 31.43 N ATOM 179 CA TYR A 13 34.618 4.179 4.804 1.00 31.42 C ATOM 180 C TYR A 13 34.892 5.357 5.734 1.00 22.30 C ATOM 181 O TYR A 13 34.328 6.437 5.566 1.00 24.32 O ATOM 182 CB TYR A 13 35.717 4.085 3.744 1.00 34.41 C ATOM 183 CG TYR A 13 36.613 2.878 3.907 1.00 42.03 C ATOM 184 CD1 TYR A 13 36.464 1.762 3.092 1.00 51.52 C ATOM 185 CD2 TYR A 13 37.609 2.853 4.875 1.00 33.14 C ATOM 186 CE1 TYR A 13 37.280 0.657 3.237 1.00 42.41 C ATOM 187 CE2 TYR A 13 38.431 1.753 5.027 1.00 75.12 C ATOM 188 CZ TYR A 13 38.262 0.658 4.205 1.00 23.34 C ATOM 189 OH TYR A 13 39.078 -0.441 4.354 1.00 50.40 O ATOM 0 H TYR A 13 33.339 4.691 3.223 1.00 31.43 H new ATOM 0 HA TYR A 13 34.615 3.264 5.397 1.00 31.42 H new ATOM 0 HB2 TYR A 13 35.256 4.054 2.757 1.00 34.41 H new ATOM 0 HB3 TYR A 13 36.327 4.988 3.784 1.00 34.41 H new ATOM 0 HD1 TYR A 13 35.697 1.759 2.332 1.00 51.52 H new ATOM 0 HD2 TYR A 13 37.743 3.709 5.520 1.00 33.14 H new ATOM 0 HE1 TYR A 13 37.150 -0.202 2.596 1.00 42.41 H new ATOM 0 HE2 TYR A 13 39.201 1.750 5.784 1.00 75.12 H new ATOM 0 HH TYR A 13 39.717 -0.278 5.079 1.00 50.40 H new TER 199 TYR A 13