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+ -120:sc= 0.0925 (180deg=-0.1) 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= -0.0321 X(o=-0.032,f=0) USER MOD Single : A 10 GLN : amide:sc= -0.143 X(o=-0.14,f=-0.0079) USER MOD Single : A 11 GLN : amide:sc= 0 X(o=0,f=-0.32) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 7.790 -7.548 -2.000 1.00 33.45 N ATOM 2 CA LEU A 1 7.310 -6.271 -2.516 1.00 72.43 C ATOM 3 C LEU A 1 8.019 -5.106 -1.834 1.00 21.45 C ATOM 4 O LEU A 1 8.934 -5.305 -1.035 1.00 72.12 O ATOM 5 CB LEU A 1 5.798 -6.152 -2.314 1.00 22.42 C ATOM 6 CG LEU A 1 5.311 -6.186 -0.865 1.00 15.40 C ATOM 7 CD1 LEU A 1 4.659 -4.863 -0.491 1.00 32.53 C ATOM 8 CD2 LEU A 1 4.340 -7.339 -0.655 1.00 42.11 C ATOM 0 H1 LEU A 1 8.200 -8.104 -2.777 1.00 33.45 H new ATOM 0 H2 LEU A 1 8.516 -7.379 -1.275 1.00 33.45 H new ATOM 0 H3 LEU A 1 6.997 -8.073 -1.580 1.00 33.45 H new ATOM 0 HA LEU A 1 7.532 -6.232 -3.582 1.00 72.43 H new ATOM 0 HB2 LEU A 1 5.463 -5.219 -2.767 1.00 22.42 H new ATOM 0 HB3 LEU A 1 5.314 -6.963 -2.858 1.00 22.42 H new ATOM 0 HG LEU A 1 6.173 -6.341 -0.215 1.00 15.40 H new ATOM 0 HD11 LEU A 1 4.318 -4.905 0.544 1.00 32.53 H new ATOM 0 HD12 LEU A 1 5.383 -4.056 -0.602 1.00 32.53 H new ATOM 0 HD13 LEU A 1 3.808 -4.679 -1.146 1.00 32.53 H new ATOM 0 HD21 LEU A 1 4.004 -7.347 0.382 1.00 42.11 H new ATOM 0 HD22 LEU A 1 3.481 -7.216 -1.314 1.00 42.11 H new ATOM 0 HD23 LEU A 1 4.839 -8.281 -0.882 1.00 42.11 H new ATOM 20 N GLY A 2 7.589 -3.889 -2.152 1.00 34.31 N ATOM 21 CA GLY A 2 8.192 -2.710 -1.559 1.00 21.32 C ATOM 22 C GLY A 2 9.024 -1.923 -2.552 1.00 12.23 C ATOM 23 O GLY A 2 10.011 -2.430 -3.083 1.00 5.24 O ATOM 0 H GLY A 2 6.833 -3.699 -2.810 1.00 34.31 H new ATOM 0 HA2 GLY A 2 7.408 -2.068 -1.157 1.00 21.32 H new ATOM 0 HA3 GLY A 2 8.820 -3.010 -0.720 1.00 21.32 H new ATOM 27 N GLN A 3 8.623 -0.681 -2.804 1.00 32.01 N ATOM 28 CA GLN A 3 9.338 0.176 -3.742 1.00 14.40 C ATOM 29 C GLN A 3 9.211 1.643 -3.344 1.00 4.14 C ATOM 30 O GLN A 3 8.728 2.467 -4.120 1.00 34.34 O ATOM 31 CB GLN A 3 8.803 -0.027 -5.161 1.00 12.14 C ATOM 32 CG GLN A 3 9.814 0.308 -6.246 1.00 34.24 C ATOM 33 CD GLN A 3 9.750 -0.650 -7.419 1.00 33.55 C ATOM 34 OE1 GLN A 3 8.711 -0.791 -8.064 1.00 74.12 O ATOM 35 NE2 GLN A 3 10.863 -1.316 -7.701 1.00 25.11 N ATOM 0 H GLN A 3 7.808 -0.246 -2.372 1.00 32.01 H new ATOM 0 HA GLN A 3 10.392 -0.099 -3.716 1.00 14.40 H new ATOM 0 HB2 GLN A 3 8.488 -1.064 -5.277 1.00 12.14 H new ATOM 0 HB3 GLN A 3 7.917 0.592 -5.298 1.00 12.14 H new ATOM 0 HG2 GLN A 3 9.637 1.323 -6.601 1.00 34.24 H new ATOM 0 HG3 GLN A 3 10.817 0.289 -5.821 1.00 34.24 H new ATOM 0 HE21 GLN A 3 11.702 -1.168 -7.140 1.00 25.11 H new ATOM 0 HE22 GLN A 3 10.879 -1.976 -8.479 1.00 25.11 H new ATOM 44 N GLN A 4 9.649 1.961 -2.130 1.00 2.33 N ATOM 45 CA GLN A 4 9.584 3.329 -1.629 1.00 12.13 C ATOM 46 C GLN A 4 10.929 4.031 -1.786 1.00 15.25 C ATOM 47 O GLN A 4 11.823 3.870 -0.956 1.00 10.42 O ATOM 48 CB GLN A 4 9.159 3.337 -0.159 1.00 64.41 C ATOM 49 CG GLN A 4 9.141 4.724 0.462 1.00 51.13 C ATOM 50 CD GLN A 4 7.749 5.159 0.877 1.00 4.12 C ATOM 51 OE1 GLN A 4 7.090 5.925 0.174 1.00 1.41 O ATOM 52 NE2 GLN A 4 7.294 4.671 2.025 1.00 24.12 N ATOM 0 H GLN A 4 10.052 1.291 -1.476 1.00 2.33 H new ATOM 0 HA GLN A 4 8.842 3.869 -2.217 1.00 12.13 H new ATOM 0 HB2 GLN A 4 8.165 2.897 -0.074 1.00 64.41 H new ATOM 0 HB3 GLN A 4 9.838 2.702 0.410 1.00 64.41 H new ATOM 0 HG2 GLN A 4 9.796 4.737 1.333 1.00 51.13 H new ATOM 0 HG3 GLN A 4 9.545 5.443 -0.251 1.00 51.13 H new ATOM 0 HE21 GLN A 4 7.874 4.039 2.576 1.00 24.12 H new ATOM 0 HE22 GLN A 4 6.364 4.928 2.356 1.00 24.12 H new ATOM 61 N GLN A 5 11.063 4.809 -2.855 1.00 2.12 N ATOM 62 CA GLN A 5 12.300 5.535 -3.120 1.00 71.41 C ATOM 63 C GLN A 5 13.460 4.570 -3.340 1.00 65.03 C ATOM 64 O GLN A 5 13.412 3.403 -2.952 1.00 34.32 O ATOM 65 CB GLN A 5 12.620 6.480 -1.961 1.00 51.10 C ATOM 66 CG GLN A 5 12.384 7.946 -2.288 1.00 71.35 C ATOM 67 CD GLN A 5 11.266 8.555 -1.465 1.00 60.14 C ATOM 68 OE1 GLN A 5 10.259 9.011 -2.007 1.00 14.32 O ATOM 69 NE2 GLN A 5 11.438 8.565 -0.149 1.00 11.23 N ATOM 0 H GLN A 5 10.331 4.953 -3.551 1.00 2.12 H new ATOM 0 HA GLN A 5 12.161 6.121 -4.029 1.00 71.41 H new ATOM 0 HB2 GLN A 5 12.010 6.206 -1.100 1.00 51.10 H new ATOM 0 HB3 GLN A 5 13.662 6.344 -1.670 1.00 51.10 H new ATOM 0 HG2 GLN A 5 13.303 8.505 -2.115 1.00 71.35 H new ATOM 0 HG3 GLN A 5 12.145 8.044 -3.347 1.00 71.35 H new ATOM 0 HE21 GLN A 5 12.289 8.176 0.257 1.00 11.23 H new ATOM 0 HE22 GLN A 5 10.719 8.962 0.456 1.00 11.23 H new ATOM 78 N PRO A 6 14.530 5.067 -3.979 1.00 24.42 N ATOM 79 CA PRO A 6 15.724 4.265 -4.265 1.00 50.20 C ATOM 80 C PRO A 6 16.511 3.927 -3.004 1.00 3.13 C ATOM 81 O PRO A 6 17.004 4.817 -2.311 1.00 14.02 O ATOM 82 CB PRO A 6 16.548 5.172 -5.183 1.00 20.50 C ATOM 83 CG PRO A 6 16.111 6.554 -4.842 1.00 54.21 C ATOM 84 CD PRO A 6 14.657 6.449 -4.470 1.00 65.01 C ATOM 0 HA PRO A 6 15.472 3.302 -4.709 1.00 50.20 H new ATOM 0 HB2 PRO A 6 17.617 5.041 -5.013 1.00 20.50 H new ATOM 0 HB3 PRO A 6 16.362 4.946 -6.233 1.00 20.50 H new ATOM 0 HG2 PRO A 6 16.697 6.956 -4.016 1.00 54.21 H new ATOM 0 HG3 PRO A 6 16.250 7.227 -5.688 1.00 54.21 H new ATOM 0 HD2 PRO A 6 14.385 7.174 -3.703 1.00 65.01 H new ATOM 0 HD3 PRO A 6 14.009 6.632 -5.327 1.00 65.01 H new ATOM 92 N ALA A 7 16.627 2.636 -2.712 1.00 34.30 N ATOM 93 CA ALA A 7 17.357 2.180 -1.535 1.00 55.53 C ATOM 94 C ALA A 7 18.399 1.131 -1.908 1.00 15.15 C ATOM 95 O ALA A 7 18.270 -0.049 -1.582 1.00 32.21 O ATOM 96 CB ALA A 7 16.392 1.625 -0.498 1.00 71.42 C ATOM 0 H ALA A 7 16.225 1.887 -3.275 1.00 34.30 H new ATOM 0 HA ALA A 7 17.879 3.036 -1.107 1.00 55.53 H new ATOM 0 HB1 ALA A 7 16.951 1.288 0.375 1.00 71.42 H new ATOM 0 HB2 ALA A 7 15.689 2.404 -0.201 1.00 71.42 H new ATOM 0 HB3 ALA A 7 15.844 0.785 -0.924 1.00 71.42 H new ATOM 102 N PRO A 8 19.456 1.568 -2.607 1.00 42.40 N ATOM 103 CA PRO A 8 20.541 0.682 -3.039 1.00 11.01 C ATOM 104 C PRO A 8 21.391 0.195 -1.871 1.00 22.34 C ATOM 105 O PRO A 8 21.300 0.701 -0.752 1.00 22.52 O ATOM 106 CB PRO A 8 21.371 1.566 -3.972 1.00 43.43 C ATOM 107 CG PRO A 8 21.097 2.959 -3.519 1.00 33.43 C ATOM 108 CD PRO A 8 19.675 2.962 -3.030 1.00 32.03 C ATOM 0 HA PRO A 8 20.163 -0.224 -3.513 1.00 11.01 H new ATOM 0 HB2 PRO A 8 22.432 1.329 -3.902 1.00 43.43 H new ATOM 0 HB3 PRO A 8 21.081 1.424 -5.013 1.00 43.43 H new ATOM 0 HG2 PRO A 8 21.783 3.254 -2.725 1.00 33.43 H new ATOM 0 HG3 PRO A 8 21.231 3.669 -4.336 1.00 33.43 H new ATOM 0 HD2 PRO A 8 19.536 3.659 -2.204 1.00 32.03 H new ATOM 0 HD3 PRO A 8 18.980 3.257 -3.816 1.00 32.03 H new ATOM 116 N PRO A 9 22.239 -0.811 -2.134 1.00 11.14 N ATOM 117 CA PRO A 9 23.123 -1.388 -1.116 1.00 52.33 C ATOM 118 C PRO A 9 24.234 -0.429 -0.703 1.00 41.20 C ATOM 119 O PRO A 9 24.944 0.114 -1.549 1.00 54.04 O ATOM 120 CB PRO A 9 23.710 -2.618 -1.813 1.00 34.14 C ATOM 121 CG PRO A 9 23.634 -2.302 -3.267 1.00 23.44 C ATOM 122 CD PRO A 9 22.400 -1.462 -3.445 1.00 21.05 C ATOM 0 HA PRO A 9 22.589 -1.618 -0.194 1.00 52.33 H new ATOM 0 HB2 PRO A 9 24.739 -2.797 -1.500 1.00 34.14 H new ATOM 0 HB3 PRO A 9 23.143 -3.517 -1.573 1.00 34.14 H new ATOM 0 HG2 PRO A 9 24.523 -1.764 -3.596 1.00 23.44 H new ATOM 0 HG3 PRO A 9 23.575 -3.214 -3.862 1.00 23.44 H new ATOM 0 HD2 PRO A 9 22.523 -0.731 -4.244 1.00 21.05 H new ATOM 0 HD3 PRO A 9 21.533 -2.071 -3.701 1.00 21.05 H new ATOM 130 N GLN A 10 24.379 -0.226 0.602 1.00 24.15 N ATOM 131 CA GLN A 10 25.405 0.668 1.127 1.00 60.03 C ATOM 132 C GLN A 10 26.616 -0.120 1.616 1.00 34.02 C ATOM 133 O GLN A 10 26.475 -1.095 2.353 1.00 25.35 O ATOM 134 CB GLN A 10 24.838 1.516 2.267 1.00 63.40 C ATOM 135 CG GLN A 10 24.136 0.700 3.340 1.00 20.25 C ATOM 136 CD GLN A 10 24.600 1.054 4.740 1.00 64.35 C ATOM 137 OE1 GLN A 10 24.882 0.174 5.554 1.00 60.13 O ATOM 138 NE2 GLN A 10 24.683 2.348 5.027 1.00 70.53 N ATOM 0 H GLN A 10 23.799 -0.668 1.315 1.00 24.15 H new ATOM 0 HA GLN A 10 25.726 1.326 0.319 1.00 60.03 H new ATOM 0 HB2 GLN A 10 25.649 2.083 2.725 1.00 63.40 H new ATOM 0 HB3 GLN A 10 24.135 2.241 1.855 1.00 63.40 H new ATOM 0 HG2 GLN A 10 23.060 0.860 3.267 1.00 20.25 H new ATOM 0 HG3 GLN A 10 24.314 -0.360 3.160 1.00 20.25 H new ATOM 0 HE21 GLN A 10 24.439 3.043 4.322 1.00 70.53 H new ATOM 0 HE22 GLN A 10 24.990 2.646 5.953 1.00 70.53 H new ATOM 147 N GLN A 11 27.803 0.310 1.201 1.00 73.34 N ATOM 148 CA GLN A 11 29.037 -0.357 1.597 1.00 64.14 C ATOM 149 C GLN A 11 30.140 0.659 1.875 1.00 50.22 C ATOM 150 O GLN A 11 31.107 0.784 1.123 1.00 51.11 O ATOM 151 CB GLN A 11 29.488 -1.331 0.506 1.00 2.23 C ATOM 152 CG GLN A 11 30.642 -2.226 0.929 1.00 33.12 C ATOM 153 CD GLN A 11 30.850 -3.394 -0.015 1.00 5.14 C ATOM 154 OE1 GLN A 11 30.521 -3.317 -1.199 1.00 3.43 O ATOM 155 NE2 GLN A 11 31.400 -4.485 0.506 1.00 44.14 N ATOM 0 H GLN A 11 27.936 1.117 0.591 1.00 73.34 H new ATOM 0 HA GLN A 11 28.841 -0.914 2.513 1.00 64.14 H new ATOM 0 HB2 GLN A 11 28.643 -1.955 0.215 1.00 2.23 H new ATOM 0 HB3 GLN A 11 29.784 -0.764 -0.376 1.00 2.23 H new ATOM 0 HG2 GLN A 11 31.557 -1.635 0.977 1.00 33.12 H new ATOM 0 HG3 GLN A 11 30.454 -2.605 1.934 1.00 33.12 H new ATOM 0 HE21 GLN A 11 31.657 -4.505 1.493 1.00 44.14 H new ATOM 0 HE22 GLN A 11 31.565 -5.303 -0.081 1.00 44.14 H new ATOM 164 N PRO A 12 29.993 1.404 2.981 1.00 44.25 N ATOM 165 CA PRO A 12 30.967 2.423 3.383 1.00 24.15 C ATOM 166 C PRO A 12 32.285 1.813 3.851 1.00 74.14 C ATOM 167 O PRO A 12 32.342 1.159 4.892 1.00 21.40 O ATOM 168 CB PRO A 12 30.271 3.142 4.541 1.00 35.45 C ATOM 169 CG PRO A 12 29.319 2.137 5.093 1.00 23.45 C ATOM 170 CD PRO A 12 28.866 1.309 3.923 1.00 72.12 C ATOM 0 HA PRO A 12 31.235 3.079 2.555 1.00 24.15 H new ATOM 0 HB2 PRO A 12 30.989 3.464 5.296 1.00 35.45 H new ATOM 0 HB3 PRO A 12 29.749 4.035 4.196 1.00 35.45 H new ATOM 0 HG2 PRO A 12 29.802 1.515 5.847 1.00 23.45 H new ATOM 0 HG3 PRO A 12 28.473 2.625 5.576 1.00 23.45 H new ATOM 0 HD2 PRO A 12 28.671 0.277 4.213 1.00 72.12 H new ATOM 0 HD3 PRO A 12 27.945 1.698 3.488 1.00 72.12 H new ATOM 178 N TYR A 13 33.340 2.032 3.075 1.00 64.42 N ATOM 179 CA TYR A 13 34.657 1.501 3.409 1.00 40.54 C ATOM 180 C TYR A 13 35.705 1.975 2.406 1.00 60.31 C ATOM 181 O TYR A 13 36.038 3.157 2.353 1.00 3.34 O ATOM 182 CB TYR A 13 34.621 -0.027 3.442 1.00 32.31 C ATOM 183 CG TYR A 13 35.356 -0.625 4.621 1.00 41.34 C ATOM 184 CD1 TYR A 13 34.749 -0.722 5.867 1.00 52.24 C ATOM 185 CD2 TYR A 13 36.658 -1.091 4.489 1.00 42.04 C ATOM 186 CE1 TYR A 13 35.417 -1.266 6.946 1.00 32.14 C ATOM 187 CE2 TYR A 13 37.333 -1.638 5.562 1.00 23.14 C ATOM 188 CZ TYR A 13 36.709 -1.723 6.789 1.00 34.31 C ATOM 189 OH TYR A 13 37.378 -2.266 7.862 1.00 62.44 O ATOM 0 H TYR A 13 33.310 2.573 2.211 1.00 64.42 H new ATOM 0 HA TYR A 13 34.931 1.872 4.397 1.00 40.54 H new ATOM 0 HB2 TYR A 13 33.582 -0.357 3.467 1.00 32.31 H new ATOM 0 HB3 TYR A 13 35.056 -0.412 2.520 1.00 32.31 H new ATOM 0 HD1 TYR A 13 33.737 -0.366 5.994 1.00 52.24 H new ATOM 0 HD2 TYR A 13 37.151 -1.024 3.530 1.00 42.04 H new ATOM 0 HE1 TYR A 13 34.930 -1.333 7.908 1.00 32.14 H new ATOM 0 HE2 TYR A 13 38.344 -1.997 5.441 1.00 23.14 H new ATOM 0 HH TYR A 13 38.277 -2.540 7.583 1.00 62.44 H new TER 199 TYR A 13