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+ -112:sc= 0.0577 (180deg=-0.476) USER MOD Single : A 3 GLN : amide:sc= -0.0465 X(o=-0.046,f=0) USER MOD Single : A 4 GLN : amide:sc= 0.287 X(o=0.29,f=0) USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 10 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 10.971 6.592 -4.367 1.00 25.23 N ATOM 2 CA LEU A 1 11.595 5.312 -4.048 1.00 12.14 C ATOM 3 C LEU A 1 12.444 5.420 -2.785 1.00 71.30 C ATOM 4 O LEU A 1 12.567 6.493 -2.197 1.00 41.41 O ATOM 5 CB LEU A 1 12.458 4.837 -5.218 1.00 2.24 C ATOM 6 CG LEU A 1 13.604 5.764 -5.626 1.00 54.12 C ATOM 7 CD1 LEU A 1 14.918 5.282 -5.033 1.00 22.21 C ATOM 8 CD2 LEU A 1 13.702 5.855 -7.142 1.00 73.50 C ATOM 0 H1 LEU A 1 9.942 6.520 -4.233 1.00 25.23 H new ATOM 0 H2 LEU A 1 11.351 7.329 -3.739 1.00 25.23 H new ATOM 0 H3 LEU A 1 11.175 6.841 -5.356 1.00 25.23 H new ATOM 0 HA LEU A 1 10.803 4.584 -3.870 1.00 12.14 H new ATOM 0 HB2 LEU A 1 12.878 3.864 -4.962 1.00 2.24 H new ATOM 0 HB3 LEU A 1 11.812 4.688 -6.083 1.00 2.24 H new ATOM 0 HG LEU A 1 13.397 6.760 -5.235 1.00 54.12 H new ATOM 0 HD11 LEU A 1 15.721 5.954 -5.334 1.00 22.21 H new ATOM 0 HD12 LEU A 1 14.844 5.270 -3.946 1.00 22.21 H new ATOM 0 HD13 LEU A 1 15.132 4.276 -5.393 1.00 22.21 H new ATOM 0 HD21 LEU A 1 14.523 6.519 -7.414 1.00 73.50 H new ATOM 0 HD22 LEU A 1 13.885 4.863 -7.555 1.00 73.50 H new ATOM 0 HD23 LEU A 1 12.768 6.249 -7.544 1.00 73.50 H new ATOM 20 N GLY A 2 13.030 4.299 -2.375 1.00 30.15 N ATOM 21 CA GLY A 2 13.862 4.289 -1.186 1.00 0.44 C ATOM 22 C GLY A 2 13.065 4.031 0.078 1.00 61.34 C ATOM 23 O GLY A 2 13.095 4.831 1.012 1.00 51.11 O ATOM 0 H GLY A 2 12.943 3.398 -2.845 1.00 30.15 H new ATOM 0 HA2 GLY A 2 14.630 3.523 -1.290 1.00 0.44 H new ATOM 0 HA3 GLY A 2 14.376 5.246 -1.098 1.00 0.44 H new ATOM 27 N GLN A 3 12.350 2.911 0.105 1.00 31.23 N ATOM 28 CA GLN A 3 11.540 2.551 1.263 1.00 74.11 C ATOM 29 C GLN A 3 11.243 1.055 1.276 1.00 71.01 C ATOM 30 O GLN A 3 10.204 0.615 0.784 1.00 43.13 O ATOM 31 CB GLN A 3 10.231 3.342 1.262 1.00 53.54 C ATOM 32 CG GLN A 3 9.472 3.266 2.577 1.00 43.31 C ATOM 33 CD GLN A 3 9.202 4.633 3.175 1.00 70.13 C ATOM 34 OE1 GLN A 3 9.565 4.905 4.319 1.00 2.43 O ATOM 35 NE2 GLN A 3 8.561 5.502 2.401 1.00 22.53 N ATOM 0 H GLN A 3 12.315 2.238 -0.661 1.00 31.23 H new ATOM 0 HA GLN A 3 12.106 2.799 2.161 1.00 74.11 H new ATOM 0 HB2 GLN A 3 10.448 4.386 1.037 1.00 53.54 H new ATOM 0 HB3 GLN A 3 9.592 2.970 0.461 1.00 53.54 H new ATOM 0 HG2 GLN A 3 8.525 2.751 2.416 1.00 43.31 H new ATOM 0 HG3 GLN A 3 10.043 2.669 3.288 1.00 43.31 H new ATOM 0 HE21 GLN A 3 8.278 5.234 1.458 1.00 22.53 H new ATOM 0 HE22 GLN A 3 8.351 6.437 2.749 1.00 22.53 H new ATOM 44 N GLN A 4 12.162 0.279 1.842 1.00 41.34 N ATOM 45 CA GLN A 4 11.998 -1.168 1.917 1.00 4.41 C ATOM 46 C GLN A 4 11.796 -1.766 0.529 1.00 40.32 C ATOM 47 O GLN A 4 10.666 -1.906 0.062 1.00 12.45 O ATOM 48 CB GLN A 4 10.812 -1.522 2.816 1.00 43.32 C ATOM 49 CG GLN A 4 10.590 -3.018 2.969 1.00 41.24 C ATOM 50 CD GLN A 4 9.166 -3.431 2.655 1.00 33.20 C ATOM 51 OE1 GLN A 4 8.320 -3.513 3.546 1.00 2.45 O ATOM 52 NE2 GLN A 4 8.892 -3.695 1.383 1.00 50.13 N ATOM 0 H GLN A 4 13.027 0.628 2.255 1.00 41.34 H new ATOM 0 HA GLN A 4 12.908 -1.590 2.345 1.00 4.41 H new ATOM 0 HB2 GLN A 4 10.970 -1.084 3.801 1.00 43.32 H new ATOM 0 HB3 GLN A 4 9.909 -1.069 2.407 1.00 43.32 H new ATOM 0 HG2 GLN A 4 11.273 -3.552 2.309 1.00 41.24 H new ATOM 0 HG3 GLN A 4 10.834 -3.315 3.989 1.00 41.24 H new ATOM 0 HE21 GLN A 4 9.623 -3.614 0.676 1.00 50.13 H new ATOM 0 HE22 GLN A 4 7.950 -3.978 1.112 1.00 50.13 H new ATOM 61 N GLN A 5 12.899 -2.116 -0.126 1.00 35.14 N ATOM 62 CA GLN A 5 12.841 -2.698 -1.461 1.00 60.13 C ATOM 63 C GLN A 5 13.683 -3.967 -1.539 1.00 21.32 C ATOM 64 O GLN A 5 14.566 -4.207 -0.715 1.00 44.42 O ATOM 65 CB GLN A 5 13.324 -1.687 -2.502 1.00 42.04 C ATOM 66 CG GLN A 5 12.197 -0.921 -3.175 1.00 52.33 C ATOM 67 CD GLN A 5 12.576 -0.415 -4.553 1.00 71.23 C ATOM 68 OE1 GLN A 5 13.254 0.603 -4.689 1.00 3.53 O ATOM 69 NE2 GLN A 5 12.139 -1.127 -5.586 1.00 0.50 N ATOM 0 H GLN A 5 13.842 -2.007 0.246 1.00 35.14 H new ATOM 0 HA GLN A 5 11.804 -2.959 -1.671 1.00 60.13 H new ATOM 0 HB2 GLN A 5 13.998 -0.978 -2.022 1.00 42.04 H new ATOM 0 HB3 GLN A 5 13.902 -2.210 -3.264 1.00 42.04 H new ATOM 0 HG2 GLN A 5 11.323 -1.567 -3.257 1.00 52.33 H new ATOM 0 HG3 GLN A 5 11.912 -0.076 -2.548 1.00 52.33 H new ATOM 0 HE21 GLN A 5 11.579 -1.965 -5.428 1.00 0.50 H new ATOM 0 HE22 GLN A 5 12.363 -0.836 -6.537 1.00 0.50 H new ATOM 78 N PRO A 6 13.405 -4.802 -2.551 1.00 52.24 N ATOM 79 CA PRO A 6 14.126 -6.061 -2.761 1.00 11.25 C ATOM 80 C PRO A 6 15.565 -5.837 -3.212 1.00 2.54 C ATOM 81 O PRO A 6 15.812 -5.222 -4.249 1.00 12.02 O ATOM 82 CB PRO A 6 13.321 -6.751 -3.864 1.00 61.44 C ATOM 83 CG PRO A 6 12.653 -5.640 -4.598 1.00 33.04 C ATOM 84 CD PRO A 6 12.365 -4.580 -3.570 1.00 62.14 C ATOM 0 HA PRO A 6 14.204 -6.644 -1.843 1.00 11.25 H new ATOM 0 HB2 PRO A 6 13.968 -7.329 -4.524 1.00 61.44 H new ATOM 0 HB3 PRO A 6 12.591 -7.445 -3.446 1.00 61.44 H new ATOM 0 HG2 PRO A 6 13.295 -5.253 -5.389 1.00 33.04 H new ATOM 0 HG3 PRO A 6 11.734 -5.983 -5.073 1.00 33.04 H new ATOM 0 HD2 PRO A 6 12.428 -3.579 -3.997 1.00 62.14 H new ATOM 0 HD3 PRO A 6 11.364 -4.687 -3.152 1.00 62.14 H new ATOM 92 N ALA A 7 16.512 -6.339 -2.426 1.00 32.22 N ATOM 93 CA ALA A 7 17.926 -6.196 -2.746 1.00 45.42 C ATOM 94 C ALA A 7 18.291 -4.733 -2.977 1.00 24.01 C ATOM 95 O ALA A 7 18.529 -4.298 -4.104 1.00 11.32 O ATOM 96 CB ALA A 7 18.278 -7.029 -3.970 1.00 54.51 C ATOM 0 H ALA A 7 16.325 -6.849 -1.563 1.00 32.22 H new ATOM 0 HA ALA A 7 18.504 -6.558 -1.896 1.00 45.42 H new ATOM 0 HB1 ALA A 7 19.338 -6.912 -4.197 1.00 54.51 H new ATOM 0 HB2 ALA A 7 18.063 -8.079 -3.770 1.00 54.51 H new ATOM 0 HB3 ALA A 7 17.685 -6.694 -4.821 1.00 54.51 H new ATOM 102 N PRO A 8 18.337 -3.955 -1.886 1.00 1.54 N ATOM 103 CA PRO A 8 18.672 -2.529 -1.944 1.00 3.31 C ATOM 104 C PRO A 8 20.137 -2.291 -2.294 1.00 63.44 C ATOM 105 O PRO A 8 20.960 -3.207 -2.279 1.00 5.24 O ATOM 106 CB PRO A 8 18.375 -2.036 -0.525 1.00 65.22 C ATOM 107 CG PRO A 8 18.516 -3.246 0.333 1.00 50.12 C ATOM 108 CD PRO A 8 18.066 -4.406 -0.511 1.00 33.54 C ATOM 0 HA PRO A 8 18.107 -2.009 -2.718 1.00 3.31 H new ATOM 0 HB2 PRO A 8 19.072 -1.254 -0.224 1.00 65.22 H new ATOM 0 HB3 PRO A 8 17.372 -1.615 -0.454 1.00 65.22 H new ATOM 0 HG2 PRO A 8 19.548 -3.376 0.657 1.00 50.12 H new ATOM 0 HG3 PRO A 8 17.908 -3.159 1.233 1.00 50.12 H new ATOM 0 HD2 PRO A 8 18.617 -5.315 -0.271 1.00 33.54 H new ATOM 0 HD3 PRO A 8 17.009 -4.625 -0.361 1.00 33.54 H new ATOM 116 N PRO A 9 20.473 -1.034 -2.618 1.00 51.25 N ATOM 117 CA PRO A 9 21.840 -0.647 -2.978 1.00 64.11 C ATOM 118 C PRO A 9 22.790 -0.697 -1.786 1.00 35.33 C ATOM 119 O PRO A 9 22.368 -0.943 -0.656 1.00 11.10 O ATOM 120 CB PRO A 9 21.683 0.792 -3.476 1.00 32.21 C ATOM 121 CG PRO A 9 20.455 1.295 -2.798 1.00 23.10 C ATOM 122 CD PRO A 9 19.543 0.108 -2.658 1.00 63.52 C ATOM 0 HA PRO A 9 22.273 -1.323 -3.715 1.00 64.11 H new ATOM 0 HB2 PRO A 9 22.553 1.397 -3.220 1.00 32.21 H new ATOM 0 HB3 PRO A 9 21.579 0.827 -4.560 1.00 32.21 H new ATOM 0 HG2 PRO A 9 20.694 1.720 -1.823 1.00 23.10 H new ATOM 0 HG3 PRO A 9 19.982 2.084 -3.383 1.00 23.10 H new ATOM 0 HD2 PRO A 9 18.941 0.168 -1.751 1.00 63.52 H new ATOM 0 HD3 PRO A 9 18.850 0.033 -3.496 1.00 63.52 H new ATOM 130 N GLN A 10 24.072 -0.463 -2.046 1.00 13.44 N ATOM 131 CA GLN A 10 25.080 -0.482 -0.992 1.00 50.44 C ATOM 132 C GLN A 10 25.582 0.927 -0.694 1.00 12.32 C ATOM 133 O GLN A 10 25.762 1.737 -1.603 1.00 25.12 O ATOM 134 CB GLN A 10 26.252 -1.378 -1.395 1.00 72.53 C ATOM 135 CG GLN A 10 26.755 -1.124 -2.807 1.00 22.21 C ATOM 136 CD GLN A 10 28.268 -1.076 -2.887 1.00 43.30 C ATOM 137 OE1 GLN A 10 28.877 -0.020 -2.710 1.00 24.33 O ATOM 138 NE2 GLN A 10 28.884 -2.221 -3.155 1.00 63.11 N ATOM 0 H GLN A 10 24.437 -0.258 -2.976 1.00 13.44 H new ATOM 0 HA GLN A 10 24.618 -0.883 -0.089 1.00 50.44 H new ATOM 0 HB2 GLN A 10 27.072 -1.227 -0.693 1.00 72.53 H new ATOM 0 HB3 GLN A 10 25.947 -2.421 -1.309 1.00 72.53 H new ATOM 0 HG2 GLN A 10 26.385 -1.908 -3.467 1.00 22.21 H new ATOM 0 HG3 GLN A 10 26.346 -0.182 -3.171 1.00 22.21 H new ATOM 0 HE21 GLN A 10 28.340 -3.072 -3.295 1.00 63.11 H new ATOM 0 HE22 GLN A 10 29.901 -2.249 -3.221 1.00 63.11 H new ATOM 147 N GLN A 11 25.804 1.212 0.585 1.00 3.22 N ATOM 148 CA GLN A 11 26.284 2.524 1.003 1.00 42.22 C ATOM 149 C GLN A 11 27.249 2.402 2.178 1.00 41.34 C ATOM 150 O GLN A 11 26.944 2.791 3.306 1.00 63.44 O ATOM 151 CB GLN A 11 25.107 3.423 1.385 1.00 2.23 C ATOM 152 CG GLN A 11 25.431 4.907 1.327 1.00 40.35 C ATOM 153 CD GLN A 11 24.531 5.737 2.221 1.00 60.11 C ATOM 154 OE1 GLN A 11 24.756 5.836 3.428 1.00 70.55 O ATOM 155 NE2 GLN A 11 23.504 6.339 1.633 1.00 42.43 N ATOM 0 H GLN A 11 25.659 0.552 1.349 1.00 3.22 H new ATOM 0 HA GLN A 11 26.817 2.972 0.164 1.00 42.22 H new ATOM 0 HB2 GLN A 11 24.271 3.216 0.717 1.00 2.23 H new ATOM 0 HB3 GLN A 11 24.780 3.170 2.394 1.00 2.23 H new ATOM 0 HG2 GLN A 11 26.469 5.060 1.621 1.00 40.35 H new ATOM 0 HG3 GLN A 11 25.336 5.256 0.299 1.00 40.35 H new ATOM 0 HE21 GLN A 11 23.355 6.230 0.630 1.00 42.43 H new ATOM 0 HE22 GLN A 11 22.864 6.911 2.184 1.00 42.43 H new ATOM 164 N PRO A 12 28.442 1.850 1.910 1.00 74.22 N ATOM 165 CA PRO A 12 29.476 1.664 2.932 1.00 15.12 C ATOM 166 C PRO A 12 30.081 2.986 3.391 1.00 43.11 C ATOM 167 O PRO A 12 29.611 4.060 3.014 1.00 70.34 O ATOM 168 CB PRO A 12 30.529 0.812 2.220 1.00 20.45 C ATOM 169 CG PRO A 12 30.343 1.110 0.773 1.00 41.22 C ATOM 170 CD PRO A 12 28.873 1.364 0.588 1.00 14.50 C ATOM 0 HA PRO A 12 29.077 1.205 3.837 1.00 15.12 H new ATOM 0 HB2 PRO A 12 31.535 1.069 2.551 1.00 20.45 H new ATOM 0 HB3 PRO A 12 30.386 -0.249 2.427 1.00 20.45 H new ATOM 0 HG2 PRO A 12 30.930 1.979 0.475 1.00 41.22 H new ATOM 0 HG3 PRO A 12 30.675 0.275 0.157 1.00 41.22 H new ATOM 0 HD2 PRO A 12 28.688 2.103 -0.192 1.00 14.50 H new ATOM 0 HD3 PRO A 12 28.341 0.457 0.300 1.00 14.50 H new ATOM 178 N TYR A 13 31.127 2.901 4.206 1.00 53.21 N ATOM 179 CA TYR A 13 31.796 4.091 4.718 1.00 54.44 C ATOM 180 C TYR A 13 33.173 3.745 5.275 1.00 12.14 C ATOM 181 O TYR A 13 34.191 3.966 4.622 1.00 1.13 O ATOM 182 CB TYR A 13 30.945 4.753 5.803 1.00 1.12 C ATOM 183 CG TYR A 13 31.307 6.198 6.059 1.00 4.53 C ATOM 184 CD1 TYR A 13 32.403 6.531 6.847 1.00 13.30 C ATOM 185 CD2 TYR A 13 30.554 7.231 5.515 1.00 44.22 C ATOM 186 CE1 TYR A 13 32.737 7.850 7.084 1.00 3.55 C ATOM 187 CE2 TYR A 13 30.882 8.553 5.746 1.00 44.14 C ATOM 188 CZ TYR A 13 31.974 8.858 6.531 1.00 25.42 C ATOM 189 OH TYR A 13 32.304 10.173 6.765 1.00 53.22 O ATOM 0 H TYR A 13 31.530 2.020 4.526 1.00 53.21 H new ATOM 0 HA TYR A 13 31.924 4.789 3.891 1.00 54.44 H new ATOM 0 HB2 TYR A 13 29.895 4.696 5.515 1.00 1.12 H new ATOM 0 HB3 TYR A 13 31.052 4.191 6.731 1.00 1.12 H new ATOM 0 HD1 TYR A 13 33.003 5.745 7.281 1.00 13.30 H new ATOM 0 HD2 TYR A 13 29.697 6.996 4.901 1.00 44.22 H new ATOM 0 HE1 TYR A 13 33.591 8.091 7.699 1.00 3.55 H new ATOM 0 HE2 TYR A 13 30.286 9.344 5.314 1.00 44.14 H new ATOM 0 HH TYR A 13 31.667 10.757 6.303 1.00 53.22 H new TER 199 TYR A 13