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+ 176:sc= -0.357 (180deg=-0.502) 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= -0.12 K(o=-0.12,f=-1.2) USER MOD Single : A 10 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 GLN : amide:sc= -0.0449 X(o=-0.045,f=-0.43) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 11.627 5.603 1.487 1.00 34.12 N ATOM 2 CA LEU A 1 11.596 4.284 0.865 1.00 22.42 C ATOM 3 C LEU A 1 10.526 3.405 1.505 1.00 61.33 C ATOM 4 O LEU A 1 9.990 3.732 2.562 1.00 10.05 O ATOM 5 CB LEU A 1 12.964 3.610 0.985 1.00 23.01 C ATOM 6 CG LEU A 1 13.539 3.504 2.398 1.00 32.02 C ATOM 7 CD1 LEU A 1 14.289 2.193 2.572 1.00 31.45 C ATOM 8 CD2 LEU A 1 14.451 4.686 2.693 1.00 62.31 C ATOM 0 H1 LEU A 1 12.407 6.160 1.082 1.00 34.12 H new ATOM 0 H2 LEU A 1 10.725 6.091 1.311 1.00 34.12 H new ATOM 0 H3 LEU A 1 11.771 5.500 2.512 1.00 34.12 H new ATOM 0 HA LEU A 1 11.352 4.412 -0.189 1.00 22.42 H new ATOM 0 HB2 LEU A 1 12.889 2.605 0.568 1.00 23.01 H new ATOM 0 HB3 LEU A 1 13.673 4.160 0.366 1.00 23.01 H new ATOM 0 HG LEU A 1 12.712 3.523 3.108 1.00 32.02 H new ATOM 0 HD11 LEU A 1 14.691 2.135 3.583 1.00 31.45 H new ATOM 0 HD12 LEU A 1 13.608 1.359 2.404 1.00 31.45 H new ATOM 0 HD13 LEU A 1 15.107 2.143 1.853 1.00 31.45 H new ATOM 0 HD21 LEU A 1 14.851 4.594 3.703 1.00 62.31 H new ATOM 0 HD22 LEU A 1 15.273 4.699 1.977 1.00 62.31 H new ATOM 0 HD23 LEU A 1 13.883 5.613 2.611 1.00 62.31 H new ATOM 20 N GLY A 2 10.221 2.285 0.856 1.00 64.14 N ATOM 21 CA GLY A 2 9.218 1.375 1.377 1.00 64.22 C ATOM 22 C GLY A 2 9.093 0.113 0.546 1.00 15.20 C ATOM 23 O GLY A 2 9.437 -0.976 1.005 1.00 54.33 O ATOM 0 H GLY A 2 10.651 1.992 -0.021 1.00 64.14 H new ATOM 0 HA2 GLY A 2 9.472 1.107 2.403 1.00 64.22 H new ATOM 0 HA3 GLY A 2 8.254 1.882 1.410 1.00 64.22 H new ATOM 27 N GLN A 3 8.597 0.260 -0.678 1.00 73.24 N ATOM 28 CA GLN A 3 8.424 -0.878 -1.573 1.00 62.35 C ATOM 29 C GLN A 3 8.615 -0.461 -3.028 1.00 15.31 C ATOM 30 O GLN A 3 7.810 -0.807 -3.892 1.00 50.34 O ATOM 31 CB GLN A 3 7.038 -1.497 -1.385 1.00 52.42 C ATOM 32 CG GLN A 3 5.898 -0.535 -1.678 1.00 52.35 C ATOM 33 CD GLN A 3 4.583 -0.987 -1.074 1.00 52.44 C ATOM 34 OE1 GLN A 3 3.961 -0.261 -0.298 1.00 50.21 O ATOM 35 NE2 GLN A 3 4.152 -2.192 -1.428 1.00 54.44 N ATOM 0 H GLN A 3 8.308 1.155 -1.073 1.00 73.24 H new ATOM 0 HA GLN A 3 9.182 -1.621 -1.325 1.00 62.35 H new ATOM 0 HB2 GLN A 3 6.946 -2.366 -2.037 1.00 52.42 H new ATOM 0 HB3 GLN A 3 6.945 -1.856 -0.360 1.00 52.42 H new ATOM 0 HG2 GLN A 3 6.151 0.452 -1.290 1.00 52.35 H new ATOM 0 HG3 GLN A 3 5.782 -0.433 -2.757 1.00 52.35 H new ATOM 0 HE21 GLN A 3 4.700 -2.760 -2.074 1.00 54.44 H new ATOM 0 HE22 GLN A 3 3.273 -2.550 -1.054 1.00 54.44 H new ATOM 44 N GLN A 4 9.683 0.285 -3.289 1.00 63.23 N ATOM 45 CA GLN A 4 9.978 0.750 -4.639 1.00 53.25 C ATOM 46 C GLN A 4 11.482 0.885 -4.853 1.00 12.53 C ATOM 47 O GLN A 4 11.933 1.700 -5.657 1.00 54.15 O ATOM 48 CB GLN A 4 9.291 2.092 -4.900 1.00 70.13 C ATOM 49 CG GLN A 4 8.861 2.284 -6.346 1.00 13.35 C ATOM 50 CD GLN A 4 7.706 3.257 -6.486 1.00 61.41 C ATOM 51 OE1 GLN A 4 7.909 4.464 -6.617 1.00 54.13 O ATOM 52 NE2 GLN A 4 6.485 2.734 -6.460 1.00 4.33 N ATOM 0 H GLN A 4 10.358 0.580 -2.584 1.00 63.23 H new ATOM 0 HA GLN A 4 9.595 0.010 -5.342 1.00 53.25 H new ATOM 0 HB2 GLN A 4 8.416 2.174 -4.255 1.00 70.13 H new ATOM 0 HB3 GLN A 4 9.969 2.898 -4.621 1.00 70.13 H new ATOM 0 HG2 GLN A 4 9.709 2.645 -6.928 1.00 13.35 H new ATOM 0 HG3 GLN A 4 8.573 1.321 -6.767 1.00 13.35 H new ATOM 0 HE21 GLN A 4 6.364 1.727 -6.349 1.00 4.33 H new ATOM 0 HE22 GLN A 4 5.669 3.339 -6.551 1.00 4.33 H new ATOM 61 N GLN A 5 12.252 0.082 -4.126 1.00 41.13 N ATOM 62 CA GLN A 5 13.706 0.114 -4.236 1.00 32.21 C ATOM 63 C GLN A 5 14.309 -1.238 -3.869 1.00 71.12 C ATOM 64 O GLN A 5 14.952 -1.397 -2.831 1.00 73.53 O ATOM 65 CB GLN A 5 14.283 1.205 -3.333 1.00 32.05 C ATOM 66 CG GLN A 5 15.644 1.711 -3.783 1.00 32.24 C ATOM 67 CD GLN A 5 15.552 2.981 -4.604 1.00 53.44 C ATOM 68 OE1 GLN A 5 14.474 3.360 -5.064 1.00 41.24 O ATOM 69 NE2 GLN A 5 16.685 3.648 -4.793 1.00 75.03 N ATOM 0 H GLN A 5 11.894 -0.598 -3.455 1.00 41.13 H new ATOM 0 HA GLN A 5 13.962 0.337 -5.272 1.00 32.21 H new ATOM 0 HB2 GLN A 5 13.586 2.043 -3.299 1.00 32.05 H new ATOM 0 HB3 GLN A 5 14.366 0.818 -2.317 1.00 32.05 H new ATOM 0 HG2 GLN A 5 16.267 1.893 -2.908 1.00 32.24 H new ATOM 0 HG3 GLN A 5 16.139 0.938 -4.371 1.00 32.24 H new ATOM 0 HE21 GLN A 5 17.556 3.298 -4.394 1.00 75.03 H new ATOM 0 HE22 GLN A 5 16.684 4.510 -5.338 1.00 75.03 H new ATOM 78 N PRO A 6 14.098 -2.237 -4.740 1.00 11.53 N ATOM 79 CA PRO A 6 14.613 -3.593 -4.529 1.00 12.32 C ATOM 80 C PRO A 6 16.130 -3.664 -4.664 1.00 70.31 C ATOM 81 O PRO A 6 16.697 -3.204 -5.655 1.00 14.33 O ATOM 82 CB PRO A 6 13.938 -4.405 -5.637 1.00 42.43 C ATOM 83 CG PRO A 6 13.638 -3.411 -6.706 1.00 0.33 C ATOM 84 CD PRO A 6 13.341 -2.118 -5.997 1.00 72.12 C ATOM 0 HA PRO A 6 14.400 -3.959 -3.524 1.00 12.32 H new ATOM 0 HB2 PRO A 6 14.593 -5.195 -6.004 1.00 42.43 H new ATOM 0 HB3 PRO A 6 13.029 -4.886 -5.277 1.00 42.43 H new ATOM 0 HG2 PRO A 6 14.484 -3.299 -7.384 1.00 0.33 H new ATOM 0 HG3 PRO A 6 12.787 -3.730 -7.308 1.00 0.33 H new ATOM 0 HD2 PRO A 6 13.664 -1.256 -6.581 1.00 72.12 H new ATOM 0 HD3 PRO A 6 12.273 -1.996 -5.813 1.00 72.12 H new ATOM 92 N ALA A 7 16.782 -4.245 -3.662 1.00 61.03 N ATOM 93 CA ALA A 7 18.233 -4.379 -3.671 1.00 45.02 C ATOM 94 C ALA A 7 18.910 -3.015 -3.761 1.00 61.33 C ATOM 95 O ALA A 7 19.473 -2.642 -4.790 1.00 43.33 O ATOM 96 CB ALA A 7 18.674 -5.266 -4.826 1.00 25.42 C ATOM 0 H ALA A 7 16.328 -4.630 -2.834 1.00 61.03 H new ATOM 0 HA ALA A 7 18.536 -4.845 -2.733 1.00 45.02 H new ATOM 0 HB1 ALA A 7 19.760 -5.357 -4.821 1.00 25.42 H new ATOM 0 HB2 ALA A 7 18.226 -6.254 -4.718 1.00 25.42 H new ATOM 0 HB3 ALA A 7 18.352 -4.823 -5.768 1.00 25.42 H new ATOM 102 N PRO A 8 18.854 -2.252 -2.660 1.00 23.34 N ATOM 103 CA PRO A 8 19.457 -0.918 -2.590 1.00 13.33 C ATOM 104 C PRO A 8 20.981 -0.968 -2.596 1.00 73.52 C ATOM 105 O PRO A 8 21.591 -2.025 -2.431 1.00 3.33 O ATOM 106 CB PRO A 8 18.946 -0.367 -1.256 1.00 33.31 C ATOM 107 CG PRO A 8 18.658 -1.575 -0.433 1.00 23.32 C ATOM 108 CD PRO A 8 18.199 -2.634 -1.397 1.00 44.11 C ATOM 0 HA PRO A 8 19.190 -0.305 -3.451 1.00 13.33 H new ATOM 0 HB2 PRO A 8 19.692 0.269 -0.779 1.00 33.31 H new ATOM 0 HB3 PRO A 8 18.051 0.240 -1.395 1.00 33.31 H new ATOM 0 HG2 PRO A 8 19.547 -1.899 0.108 1.00 23.32 H new ATOM 0 HG3 PRO A 8 17.890 -1.366 0.311 1.00 23.32 H new ATOM 0 HD2 PRO A 8 18.500 -3.630 -1.073 1.00 44.11 H new ATOM 0 HD3 PRO A 8 17.113 -2.645 -1.495 1.00 44.11 H new ATOM 116 N PRO A 9 21.612 0.199 -2.791 1.00 73.04 N ATOM 117 CA PRO A 9 23.073 0.313 -2.823 1.00 53.50 C ATOM 118 C PRO A 9 23.701 0.091 -1.452 1.00 25.22 C ATOM 119 O PRO A 9 22.999 -0.126 -0.465 1.00 74.43 O ATOM 120 CB PRO A 9 23.306 1.752 -3.291 1.00 13.22 C ATOM 121 CG PRO A 9 22.074 2.486 -2.886 1.00 4.44 C ATOM 122 CD PRO A 9 20.947 1.497 -2.996 1.00 3.13 C ATOM 0 HA PRO A 9 23.527 -0.439 -3.469 1.00 53.50 H new ATOM 0 HB2 PRO A 9 24.193 2.181 -2.826 1.00 13.22 H new ATOM 0 HB3 PRO A 9 23.458 1.798 -4.369 1.00 13.22 H new ATOM 0 HG2 PRO A 9 22.163 2.865 -1.868 1.00 4.44 H new ATOM 0 HG3 PRO A 9 21.902 3.347 -3.533 1.00 4.44 H new ATOM 0 HD2 PRO A 9 20.179 1.678 -2.245 1.00 3.13 H new ATOM 0 HD3 PRO A 9 20.460 1.550 -3.970 1.00 3.13 H new ATOM 130 N GLN A 10 25.028 0.147 -1.398 1.00 63.31 N ATOM 131 CA GLN A 10 25.751 -0.049 -0.147 1.00 33.42 C ATOM 132 C GLN A 10 26.650 1.144 0.155 1.00 5.42 C ATOM 133 O GLN A 10 26.743 2.080 -0.639 1.00 74.11 O ATOM 134 CB GLN A 10 26.586 -1.329 -0.211 1.00 32.43 C ATOM 135 CG GLN A 10 27.425 -1.446 -1.473 1.00 10.12 C ATOM 136 CD GLN A 10 28.847 -1.889 -1.189 1.00 52.14 C ATOM 137 OE1 GLN A 10 29.622 -1.164 -0.565 1.00 22.43 O ATOM 138 NE2 GLN A 10 29.197 -3.085 -1.648 1.00 42.33 N ATOM 0 H GLN A 10 25.624 0.326 -2.206 1.00 63.31 H new ATOM 0 HA GLN A 10 25.019 -0.141 0.655 1.00 33.42 H new ATOM 0 HB2 GLN A 10 27.244 -1.368 0.657 1.00 32.43 H new ATOM 0 HB3 GLN A 10 25.921 -2.190 -0.146 1.00 32.43 H new ATOM 0 HG2 GLN A 10 26.956 -2.158 -2.152 1.00 10.12 H new ATOM 0 HG3 GLN A 10 27.443 -0.483 -1.983 1.00 10.12 H new ATOM 0 HE21 GLN A 10 28.522 -3.652 -2.160 1.00 42.33 H new ATOM 0 HE22 GLN A 10 30.141 -3.436 -1.488 1.00 42.33 H new ATOM 147 N GLN A 11 27.311 1.105 1.308 1.00 62.43 N ATOM 148 CA GLN A 11 28.203 2.184 1.714 1.00 11.32 C ATOM 149 C GLN A 11 29.410 1.638 2.470 1.00 50.24 C ATOM 150 O GLN A 11 29.398 0.518 2.981 1.00 2.42 O ATOM 151 CB GLN A 11 27.453 3.192 2.587 1.00 20.14 C ATOM 152 CG GLN A 11 26.798 4.313 1.797 1.00 71.01 C ATOM 153 CD GLN A 11 26.980 5.670 2.448 1.00 64.13 C ATOM 154 OE1 GLN A 11 27.053 5.779 3.672 1.00 15.41 O ATOM 155 NE2 GLN A 11 27.056 6.714 1.630 1.00 25.52 N ATOM 0 H GLN A 11 27.245 0.338 1.977 1.00 62.43 H new ATOM 0 HA GLN A 11 28.558 2.686 0.814 1.00 11.32 H new ATOM 0 HB2 GLN A 11 26.688 2.666 3.158 1.00 20.14 H new ATOM 0 HB3 GLN A 11 28.148 3.624 3.307 1.00 20.14 H new ATOM 0 HG2 GLN A 11 27.218 4.337 0.792 1.00 71.01 H new ATOM 0 HG3 GLN A 11 25.733 4.104 1.692 1.00 71.01 H new ATOM 0 HE21 GLN A 11 26.991 6.577 0.621 1.00 25.52 H new ATOM 0 HE22 GLN A 11 27.180 7.652 2.011 1.00 25.52 H new ATOM 164 N PRO A 12 30.478 2.446 2.542 1.00 23.01 N ATOM 165 CA PRO A 12 31.714 2.065 3.233 1.00 34.32 C ATOM 166 C PRO A 12 31.536 2.002 4.746 1.00 14.34 C ATOM 167 O PRO A 12 30.890 2.866 5.341 1.00 23.24 O ATOM 168 CB PRO A 12 32.690 3.181 2.855 1.00 25.03 C ATOM 169 CG PRO A 12 31.825 4.354 2.549 1.00 0.35 C ATOM 170 CD PRO A 12 30.562 3.794 1.955 1.00 24.03 C ATOM 0 HA PRO A 12 32.052 1.069 2.945 1.00 34.32 H new ATOM 0 HB2 PRO A 12 33.378 3.399 3.672 1.00 25.03 H new ATOM 0 HB3 PRO A 12 33.297 2.901 1.994 1.00 25.03 H new ATOM 0 HG2 PRO A 12 31.611 4.927 3.451 1.00 0.35 H new ATOM 0 HG3 PRO A 12 32.318 5.031 1.851 1.00 0.35 H new ATOM 0 HD2 PRO A 12 29.693 4.400 2.213 1.00 24.03 H new ATOM 0 HD3 PRO A 12 30.612 3.756 0.867 1.00 24.03 H new ATOM 178 N TYR A 13 32.112 0.977 5.363 1.00 33.42 N ATOM 179 CA TYR A 13 32.015 0.801 6.807 1.00 33.14 C ATOM 180 C TYR A 13 33.137 -0.094 7.324 1.00 60.32 C ATOM 181 O TYR A 13 33.787 -0.799 6.553 1.00 53.40 O ATOM 182 CB TYR A 13 30.657 0.202 7.179 1.00 24.14 C ATOM 183 CG TYR A 13 29.823 1.097 8.068 1.00 43.35 C ATOM 184 CD1 TYR A 13 28.848 1.928 7.530 1.00 73.23 C ATOM 185 CD2 TYR A 13 30.011 1.114 9.444 1.00 63.30 C ATOM 186 CE1 TYR A 13 28.084 2.748 8.337 1.00 14.20 C ATOM 187 CE2 TYR A 13 29.251 1.930 10.259 1.00 31.41 C ATOM 188 CZ TYR A 13 28.289 2.745 9.701 1.00 54.10 C ATOM 189 OH TYR A 13 27.530 3.560 10.509 1.00 1.44 O ATOM 0 H TYR A 13 32.651 0.255 4.886 1.00 33.42 H new ATOM 0 HA TYR A 13 32.113 1.781 7.274 1.00 33.14 H new ATOM 0 HB2 TYR A 13 30.100 -0.010 6.266 1.00 24.14 H new ATOM 0 HB3 TYR A 13 30.816 -0.751 7.684 1.00 24.14 H new ATOM 0 HD1 TYR A 13 28.685 1.933 6.462 1.00 73.23 H new ATOM 0 HD2 TYR A 13 30.765 0.478 9.884 1.00 63.30 H new ATOM 0 HE1 TYR A 13 27.330 3.388 7.903 1.00 14.20 H new ATOM 0 HE2 TYR A 13 29.409 1.930 11.327 1.00 31.41 H new ATOM 0 HH TYR A 13 27.799 3.437 11.443 1.00 1.44 H new TER 199 TYR A 13