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+ 143:sc= -0.147 (180deg=-0.773) USER MOD Single : A 3 GLN : amide:sc= -0.345 X(o=-0.35,f=-0.35) USER MOD Single : A 4 GLN : amide:sc= -0.0497 X(o=-0.05,f=0) USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=-0.36) USER MOD Single : A 10 GLN : amide:sc= -0.455 X(o=-0.45,f=-0.74) 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 5.156 0.184 2.040 1.00 42.30 N ATOM 2 CA LEU A 1 5.884 1.426 2.277 1.00 22.02 C ATOM 3 C LEU A 1 7.388 1.212 2.134 1.00 74.41 C ATOM 4 O LEU A 1 7.848 0.089 1.932 1.00 44.03 O ATOM 5 CB LEU A 1 5.566 1.969 3.671 1.00 34.34 C ATOM 6 CG LEU A 1 5.751 0.990 4.831 1.00 24.23 C ATOM 7 CD1 LEU A 1 7.214 0.920 5.242 1.00 61.23 C ATOM 8 CD2 LEU A 1 4.882 1.393 6.014 1.00 65.12 C ATOM 0 H1 LEU A 1 4.342 0.130 2.685 1.00 42.30 H new ATOM 0 H2 LEU A 1 4.820 0.161 1.056 1.00 42.30 H new ATOM 0 H3 LEU A 1 5.786 -0.626 2.210 1.00 42.30 H new ATOM 0 HA LEU A 1 5.566 2.152 1.529 1.00 22.02 H new ATOM 0 HB2 LEU A 1 6.196 2.839 3.852 1.00 34.34 H new ATOM 0 HB3 LEU A 1 4.533 2.317 3.677 1.00 34.34 H new ATOM 0 HG LEU A 1 5.440 -0.000 4.498 1.00 24.23 H new ATOM 0 HD11 LEU A 1 7.327 0.219 6.069 1.00 61.23 H new ATOM 0 HD12 LEU A 1 7.814 0.584 4.396 1.00 61.23 H new ATOM 0 HD13 LEU A 1 7.551 1.908 5.556 1.00 61.23 H new ATOM 0 HD21 LEU A 1 5.027 0.685 6.830 1.00 65.12 H new ATOM 0 HD22 LEU A 1 5.162 2.392 6.347 1.00 65.12 H new ATOM 0 HD23 LEU A 1 3.834 1.391 5.713 1.00 65.12 H new ATOM 20 N GLY A 2 8.148 2.297 2.242 1.00 22.13 N ATOM 21 CA GLY A 2 9.592 2.206 2.124 1.00 33.02 C ATOM 22 C GLY A 2 10.111 2.851 0.855 1.00 44.31 C ATOM 23 O GLY A 2 10.855 3.830 0.909 1.00 4.12 O ATOM 0 H GLY A 2 7.790 3.237 2.409 1.00 22.13 H new ATOM 0 HA2 GLY A 2 10.055 2.685 2.987 1.00 33.02 H new ATOM 0 HA3 GLY A 2 9.890 1.158 2.143 1.00 33.02 H new ATOM 27 N GLN A 3 9.720 2.301 -0.290 1.00 1.01 N ATOM 28 CA GLN A 3 10.154 2.829 -1.578 1.00 70.31 C ATOM 29 C GLN A 3 11.668 2.721 -1.728 1.00 51.43 C ATOM 30 O GLN A 3 12.412 3.562 -1.223 1.00 75.12 O ATOM 31 CB GLN A 3 9.717 4.287 -1.729 1.00 74.33 C ATOM 32 CG GLN A 3 9.742 4.784 -3.166 1.00 24.33 C ATOM 33 CD GLN A 3 8.966 3.885 -4.108 1.00 40.42 C ATOM 34 OE1 GLN A 3 9.549 3.172 -4.925 1.00 32.40 O ATOM 35 NE2 GLN A 3 7.643 3.916 -4.000 1.00 31.43 N ATOM 0 H GLN A 3 9.104 1.490 -0.352 1.00 1.01 H new ATOM 0 HA GLN A 3 9.686 2.234 -2.363 1.00 70.31 H new ATOM 0 HB2 GLN A 3 8.708 4.398 -1.332 1.00 74.33 H new ATOM 0 HB3 GLN A 3 10.368 4.917 -1.124 1.00 74.33 H new ATOM 0 HG2 GLN A 3 9.326 5.791 -3.206 1.00 24.33 H new ATOM 0 HG3 GLN A 3 10.776 4.853 -3.505 1.00 24.33 H new ATOM 0 HE21 GLN A 3 7.202 4.522 -3.308 1.00 31.43 H new ATOM 0 HE22 GLN A 3 7.068 3.334 -4.609 1.00 31.43 H new ATOM 44 N GLN A 4 12.116 1.682 -2.425 1.00 43.32 N ATOM 45 CA GLN A 4 13.542 1.465 -2.640 1.00 41.43 C ATOM 46 C GLN A 4 13.792 0.777 -3.978 1.00 22.21 C ATOM 47 O GLN A 4 13.104 -0.181 -4.331 1.00 43.52 O ATOM 48 CB GLN A 4 14.129 0.627 -1.504 1.00 21.32 C ATOM 49 CG GLN A 4 15.647 0.674 -1.434 1.00 71.53 C ATOM 50 CD GLN A 4 16.192 0.063 -0.158 1.00 12.51 C ATOM 51 OE1 GLN A 4 17.011 0.670 0.533 1.00 32.13 O ATOM 52 NE2 GLN A 4 15.739 -1.143 0.162 1.00 20.11 N ATOM 0 H GLN A 4 11.513 0.978 -2.850 1.00 43.32 H new ATOM 0 HA GLN A 4 14.034 2.438 -2.655 1.00 41.43 H new ATOM 0 HB2 GLN A 4 13.719 0.977 -0.557 1.00 21.32 H new ATOM 0 HB3 GLN A 4 13.811 -0.408 -1.626 1.00 21.32 H new ATOM 0 HG2 GLN A 4 16.063 0.145 -2.292 1.00 71.53 H new ATOM 0 HG3 GLN A 4 15.978 1.710 -1.507 1.00 71.53 H new ATOM 0 HE21 GLN A 4 15.060 -1.609 -0.440 1.00 20.11 H new ATOM 0 HE22 GLN A 4 16.069 -1.603 1.010 1.00 20.11 H new ATOM 61 N GLN A 5 14.780 1.271 -4.717 1.00 2.12 N ATOM 62 CA GLN A 5 15.120 0.703 -6.016 1.00 54.22 C ATOM 63 C GLN A 5 15.967 -0.555 -5.856 1.00 10.31 C ATOM 64 O GLN A 5 16.578 -0.792 -4.814 1.00 23.20 O ATOM 65 CB GLN A 5 15.868 1.732 -6.866 1.00 72.41 C ATOM 66 CG GLN A 5 14.954 2.591 -7.725 1.00 64.14 C ATOM 67 CD GLN A 5 15.718 3.595 -8.566 1.00 63.31 C ATOM 68 OE1 GLN A 5 16.702 4.181 -8.113 1.00 14.03 O ATOM 69 NE2 GLN A 5 15.269 3.798 -9.799 1.00 42.31 N ATOM 0 H GLN A 5 15.359 2.063 -4.438 1.00 2.12 H new ATOM 0 HA GLN A 5 14.192 0.432 -6.520 1.00 54.22 H new ATOM 0 HB2 GLN A 5 16.450 2.379 -6.210 1.00 72.41 H new ATOM 0 HB3 GLN A 5 16.576 1.212 -7.511 1.00 72.41 H new ATOM 0 HG2 GLN A 5 14.366 1.947 -8.379 1.00 64.14 H new ATOM 0 HG3 GLN A 5 14.251 3.121 -7.083 1.00 64.14 H new ATOM 0 HE21 GLN A 5 14.450 3.291 -10.133 1.00 42.31 H new ATOM 0 HE22 GLN A 5 15.743 4.461 -10.412 1.00 42.31 H new ATOM 78 N PRO A 6 16.005 -1.381 -6.912 1.00 25.35 N ATOM 79 CA PRO A 6 16.775 -2.629 -6.912 1.00 71.03 C ATOM 80 C PRO A 6 18.280 -2.382 -6.927 1.00 34.23 C ATOM 81 O PRO A 6 18.817 -1.821 -7.881 1.00 72.11 O ATOM 82 CB PRO A 6 16.333 -3.317 -8.206 1.00 65.24 C ATOM 83 CG PRO A 6 15.889 -2.206 -9.094 1.00 31.14 C ATOM 84 CD PRO A 6 15.301 -1.161 -8.186 1.00 22.21 C ATOM 0 HA PRO A 6 16.594 -3.220 -6.015 1.00 71.03 H new ATOM 0 HB2 PRO A 6 17.152 -3.879 -8.655 1.00 65.24 H new ATOM 0 HB3 PRO A 6 15.524 -4.024 -8.022 1.00 65.24 H new ATOM 0 HG2 PRO A 6 16.727 -1.802 -9.663 1.00 31.14 H new ATOM 0 HG3 PRO A 6 15.151 -2.555 -9.817 1.00 31.14 H new ATOM 0 HD2 PRO A 6 15.469 -0.155 -8.570 1.00 22.21 H new ATOM 0 HD3 PRO A 6 14.224 -1.284 -8.076 1.00 22.21 H new ATOM 92 N ALA A 7 18.954 -2.805 -5.863 1.00 22.33 N ATOM 93 CA ALA A 7 20.397 -2.632 -5.755 1.00 25.22 C ATOM 94 C ALA A 7 20.969 -3.482 -4.625 1.00 3.52 C ATOM 95 O ALA A 7 20.257 -3.913 -3.719 1.00 35.44 O ATOM 96 CB ALA A 7 20.738 -1.165 -5.539 1.00 64.15 C ATOM 0 H ALA A 7 18.524 -3.270 -5.064 1.00 22.33 H new ATOM 0 HA ALA A 7 20.849 -2.965 -6.689 1.00 25.22 H new ATOM 0 HB1 ALA A 7 21.819 -1.051 -5.460 1.00 64.15 H new ATOM 0 HB2 ALA A 7 20.372 -0.578 -6.381 1.00 64.15 H new ATOM 0 HB3 ALA A 7 20.268 -0.814 -4.620 1.00 64.15 H new ATOM 102 N PRO A 8 22.287 -3.729 -4.678 1.00 14.24 N ATOM 103 CA PRO A 8 22.983 -4.529 -3.666 1.00 0.12 C ATOM 104 C PRO A 8 23.072 -3.814 -2.322 1.00 33.12 C ATOM 105 O PRO A 8 22.801 -2.618 -2.208 1.00 64.34 O ATOM 106 CB PRO A 8 24.379 -4.719 -4.263 1.00 64.15 C ATOM 107 CG PRO A 8 24.562 -3.557 -5.178 1.00 14.03 C ATOM 108 CD PRO A 8 23.198 -3.246 -5.729 1.00 14.21 C ATOM 0 HA PRO A 8 22.463 -5.464 -3.457 1.00 0.12 H new ATOM 0 HB2 PRO A 8 25.143 -4.735 -3.486 1.00 64.15 H new ATOM 0 HB3 PRO A 8 24.454 -5.663 -4.803 1.00 64.15 H new ATOM 0 HG2 PRO A 8 24.972 -2.700 -4.643 1.00 14.03 H new ATOM 0 HG3 PRO A 8 25.261 -3.797 -5.979 1.00 14.03 H new ATOM 0 HD2 PRO A 8 23.072 -2.179 -5.911 1.00 14.21 H new ATOM 0 HD3 PRO A 8 23.022 -3.754 -6.677 1.00 14.21 H new ATOM 116 N PRO A 9 23.460 -4.561 -1.278 1.00 33.43 N ATOM 117 CA PRO A 9 23.594 -4.019 0.078 1.00 71.05 C ATOM 118 C PRO A 9 24.771 -3.057 0.203 1.00 34.42 C ATOM 119 O PRO A 9 25.890 -3.469 0.504 1.00 65.50 O ATOM 120 CB PRO A 9 23.827 -5.264 0.937 1.00 61.45 C ATOM 121 CG PRO A 9 24.419 -6.263 0.003 1.00 75.32 C ATOM 122 CD PRO A 9 23.798 -5.993 -1.340 1.00 32.31 C ATOM 0 HA PRO A 9 22.720 -3.439 0.374 1.00 71.05 H new ATOM 0 HB2 PRO A 9 24.500 -5.052 1.768 1.00 61.45 H new ATOM 0 HB3 PRO A 9 22.894 -5.628 1.367 1.00 61.45 H new ATOM 0 HG2 PRO A 9 25.503 -6.161 -0.041 1.00 75.32 H new ATOM 0 HG3 PRO A 9 24.207 -7.280 0.334 1.00 75.32 H new ATOM 0 HD2 PRO A 9 24.491 -6.207 -2.154 1.00 32.31 H new ATOM 0 HD3 PRO A 9 22.913 -6.608 -1.505 1.00 32.31 H new ATOM 130 N GLN A 10 24.508 -1.775 -0.029 1.00 24.23 N ATOM 131 CA GLN A 10 25.547 -0.756 0.059 1.00 41.43 C ATOM 132 C GLN A 10 25.378 0.088 1.318 1.00 34.42 C ATOM 133 O GLN A 10 24.260 0.300 1.788 1.00 40.25 O ATOM 134 CB GLN A 10 25.515 0.143 -1.179 1.00 31.21 C ATOM 135 CG GLN A 10 26.402 1.371 -1.062 1.00 44.41 C ATOM 136 CD GLN A 10 27.871 1.020 -0.933 1.00 65.01 C ATOM 137 OE1 GLN A 10 28.354 0.080 -1.564 1.00 65.44 O ATOM 138 NE2 GLN A 10 28.591 1.776 -0.112 1.00 63.31 N ATOM 0 H GLN A 10 23.586 -1.418 -0.279 1.00 24.23 H new ATOM 0 HA GLN A 10 26.512 -1.261 0.109 1.00 41.43 H new ATOM 0 HB2 GLN A 10 25.826 -0.438 -2.048 1.00 31.21 H new ATOM 0 HB3 GLN A 10 24.489 0.462 -1.359 1.00 31.21 H new ATOM 0 HG2 GLN A 10 26.259 2.003 -1.939 1.00 44.41 H new ATOM 0 HG3 GLN A 10 26.094 1.955 -0.195 1.00 44.41 H new ATOM 0 HE21 GLN A 10 28.150 2.545 0.392 1.00 63.31 H new ATOM 0 HE22 GLN A 10 29.585 1.587 0.015 1.00 63.31 H new ATOM 147 N GLN A 11 26.494 0.564 1.860 1.00 52.21 N ATOM 148 CA GLN A 11 26.468 1.383 3.066 1.00 53.31 C ATOM 149 C GLN A 11 26.888 2.817 2.759 1.00 30.05 C ATOM 150 O GLN A 11 28.017 3.230 3.027 1.00 34.44 O ATOM 151 CB GLN A 11 27.387 0.787 4.133 1.00 62.20 C ATOM 152 CG GLN A 11 26.888 -0.534 4.697 1.00 64.05 C ATOM 153 CD GLN A 11 27.862 -1.154 5.679 1.00 62.30 C ATOM 154 OE1 GLN A 11 28.666 -2.013 5.316 1.00 70.44 O ATOM 155 NE2 GLN A 11 27.795 -0.721 6.932 1.00 25.15 N ATOM 0 H GLN A 11 27.427 0.397 1.483 1.00 52.21 H new ATOM 0 HA GLN A 11 25.446 1.396 3.444 1.00 53.31 H new ATOM 0 HB2 GLN A 11 28.378 0.638 3.705 1.00 62.20 H new ATOM 0 HB3 GLN A 11 27.496 1.503 4.948 1.00 62.20 H new ATOM 0 HG2 GLN A 11 25.930 -0.375 5.193 1.00 64.05 H new ATOM 0 HG3 GLN A 11 26.711 -1.231 3.878 1.00 64.05 H new ATOM 0 HE21 GLN A 11 27.113 -0.007 7.189 1.00 25.15 H new ATOM 0 HE22 GLN A 11 28.425 -1.102 7.638 1.00 25.15 H new ATOM 164 N PRO A 12 25.960 3.596 2.184 1.00 61.01 N ATOM 165 CA PRO A 12 26.211 4.996 1.829 1.00 64.24 C ATOM 166 C PRO A 12 26.342 5.891 3.056 1.00 25.11 C ATOM 167 O PRO A 12 25.360 6.467 3.524 1.00 1.00 O ATOM 168 CB PRO A 12 24.974 5.383 1.014 1.00 23.44 C ATOM 169 CG PRO A 12 23.905 4.461 1.490 1.00 74.05 C ATOM 170 CD PRO A 12 24.594 3.170 1.836 1.00 10.32 C ATOM 0 HA PRO A 12 27.150 5.117 1.288 1.00 64.24 H new ATOM 0 HB2 PRO A 12 24.701 6.425 1.179 1.00 23.44 H new ATOM 0 HB3 PRO A 12 25.151 5.266 -0.055 1.00 23.44 H new ATOM 0 HG2 PRO A 12 23.392 4.874 2.358 1.00 74.05 H new ATOM 0 HG3 PRO A 12 23.151 4.306 0.718 1.00 74.05 H new ATOM 0 HD2 PRO A 12 24.106 2.665 2.669 1.00 10.32 H new ATOM 0 HD3 PRO A 12 24.591 2.475 0.996 1.00 10.32 H new ATOM 178 N TYR A 13 27.561 6.004 3.573 1.00 70.42 N ATOM 179 CA TYR A 13 27.820 6.827 4.748 1.00 52.54 C ATOM 180 C TYR A 13 28.285 8.223 4.343 1.00 72.14 C ATOM 181 O TYR A 13 28.301 9.143 5.158 1.00 3.23 O ATOM 182 CB TYR A 13 28.872 6.166 5.639 1.00 62.33 C ATOM 183 CG TYR A 13 28.285 5.286 6.719 1.00 75.54 C ATOM 184 CD1 TYR A 13 27.972 3.956 6.464 1.00 33.33 C ATOM 185 CD2 TYR A 13 28.041 5.784 7.993 1.00 61.55 C ATOM 186 CE1 TYR A 13 27.434 3.148 7.447 1.00 32.25 C ATOM 187 CE2 TYR A 13 27.505 4.983 8.982 1.00 30.32 C ATOM 188 CZ TYR A 13 27.203 3.666 8.705 1.00 71.32 C ATOM 189 OH TYR A 13 26.667 2.865 9.688 1.00 44.15 O ATOM 0 H TYR A 13 28.385 5.536 3.196 1.00 70.42 H new ATOM 0 HA TYR A 13 26.889 6.921 5.306 1.00 52.54 H new ATOM 0 HB2 TYR A 13 29.539 5.568 5.017 1.00 62.33 H new ATOM 0 HB3 TYR A 13 29.480 6.941 6.105 1.00 62.33 H new ATOM 0 HD1 TYR A 13 28.152 3.547 5.481 1.00 33.33 H new ATOM 0 HD2 TYR A 13 28.275 6.815 8.214 1.00 61.55 H new ATOM 0 HE1 TYR A 13 27.196 2.117 7.232 1.00 32.25 H new ATOM 0 HE2 TYR A 13 27.323 5.386 9.967 1.00 30.32 H new ATOM 0 HH TYR A 13 26.569 3.383 10.514 1.00 44.15 H new TER 199 TYR A 13