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+ -150:sc= 0.0133 (180deg=0) USER MOD Single : A 3 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 4 GLN : amide:sc= -0.0407 X(o=-0.041,f=-0.18) USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=-0.0027) USER MOD Single : A 10 GLN : amide:sc= -0.0186 X(o=-0.019,f=-0.24) USER MOD Single : A 11 GLN : amide:sc= 0 X(o=0,f=-0.073) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 5.919 6.504 -1.522 1.00 2.31 N ATOM 2 CA LEU A 1 6.347 5.391 -0.682 1.00 61.55 C ATOM 3 C LEU A 1 6.100 4.057 -1.380 1.00 22.30 C ATOM 4 O LEU A 1 5.431 3.998 -2.411 1.00 30.04 O ATOM 5 CB LEU A 1 5.609 5.423 0.657 1.00 20.20 C ATOM 6 CG LEU A 1 6.448 5.097 1.893 1.00 13.35 C ATOM 7 CD1 LEU A 1 7.134 6.349 2.417 1.00 2.15 C ATOM 8 CD2 LEU A 1 5.581 4.469 2.975 1.00 2.44 C ATOM 0 H1 LEU A 1 6.507 7.338 -1.319 1.00 2.31 H new ATOM 0 H2 LEU A 1 6.022 6.243 -2.523 1.00 2.31 H new ATOM 0 H3 LEU A 1 4.923 6.726 -1.323 1.00 2.31 H new ATOM 0 HA LEU A 1 7.417 5.494 -0.502 1.00 61.55 H new ATOM 0 HB2 LEU A 1 5.177 6.415 0.787 1.00 20.20 H new ATOM 0 HB3 LEU A 1 4.780 4.717 0.609 1.00 20.20 H new ATOM 0 HG LEU A 1 7.217 4.378 1.608 1.00 13.35 H new ATOM 0 HD11 LEU A 1 7.727 6.098 3.297 1.00 2.15 H new ATOM 0 HD12 LEU A 1 7.786 6.757 1.645 1.00 2.15 H new ATOM 0 HD13 LEU A 1 6.382 7.091 2.686 1.00 2.15 H new ATOM 0 HD21 LEU A 1 6.194 4.243 3.847 1.00 2.44 H new ATOM 0 HD22 LEU A 1 4.791 5.165 3.257 1.00 2.44 H new ATOM 0 HD23 LEU A 1 5.136 3.549 2.596 1.00 2.44 H new ATOM 20 N GLY A 2 6.644 2.986 -0.809 1.00 2.21 N ATOM 21 CA GLY A 2 6.470 1.667 -1.388 1.00 40.13 C ATOM 22 C GLY A 2 7.138 1.536 -2.743 1.00 22.15 C ATOM 23 O GLY A 2 6.476 1.269 -3.745 1.00 34.45 O ATOM 0 H GLY A 2 7.202 3.009 0.044 1.00 2.21 H new ATOM 0 HA2 GLY A 2 6.881 0.919 -0.710 1.00 40.13 H new ATOM 0 HA3 GLY A 2 5.406 1.455 -1.489 1.00 40.13 H new ATOM 27 N GLN A 3 8.453 1.726 -2.773 1.00 23.13 N ATOM 28 CA GLN A 3 9.210 1.629 -4.015 1.00 42.32 C ATOM 29 C GLN A 3 10.647 1.195 -3.745 1.00 30.00 C ATOM 30 O GLN A 3 11.560 1.541 -4.494 1.00 24.42 O ATOM 31 CB GLN A 3 9.200 2.972 -4.749 1.00 21.42 C ATOM 32 CG GLN A 3 8.959 2.846 -6.245 1.00 23.45 C ATOM 33 CD GLN A 3 7.550 3.237 -6.644 1.00 3.42 C ATOM 34 OE1 GLN A 3 6.671 2.386 -6.776 1.00 33.10 O ATOM 35 NE2 GLN A 3 7.328 4.532 -6.838 1.00 42.03 N ATOM 0 H GLN A 3 9.016 1.948 -1.952 1.00 23.13 H new ATOM 0 HA GLN A 3 8.734 0.876 -4.643 1.00 42.32 H new ATOM 0 HB2 GLN A 3 8.426 3.607 -4.317 1.00 21.42 H new ATOM 0 HB3 GLN A 3 10.153 3.474 -4.584 1.00 21.42 H new ATOM 0 HG2 GLN A 3 9.671 3.476 -6.778 1.00 23.45 H new ATOM 0 HG3 GLN A 3 9.148 1.818 -6.554 1.00 23.45 H new ATOM 0 HE21 GLN A 3 8.087 5.203 -6.717 1.00 42.03 H new ATOM 0 HE22 GLN A 3 6.399 4.855 -7.108 1.00 42.03 H new ATOM 44 N GLN A 4 10.839 0.436 -2.671 1.00 15.34 N ATOM 45 CA GLN A 4 12.165 -0.044 -2.302 1.00 11.12 C ATOM 46 C GLN A 4 12.483 -1.359 -3.005 1.00 71.15 C ATOM 47 O GLN A 4 11.586 -2.150 -3.297 1.00 1.12 O ATOM 48 CB GLN A 4 12.261 -0.227 -0.786 1.00 41.41 C ATOM 49 CG GLN A 4 13.386 0.572 -0.147 1.00 70.22 C ATOM 50 CD GLN A 4 14.316 -0.291 0.682 1.00 21.42 C ATOM 51 OE1 GLN A 4 14.736 -1.365 0.250 1.00 60.13 O ATOM 52 NE2 GLN A 4 14.644 0.174 1.882 1.00 53.31 N ATOM 0 H GLN A 4 10.093 0.140 -2.041 1.00 15.34 H new ATOM 0 HA GLN A 4 12.894 0.702 -2.618 1.00 11.12 H new ATOM 0 HB2 GLN A 4 11.315 0.067 -0.332 1.00 41.41 H new ATOM 0 HB3 GLN A 4 12.406 -1.284 -0.564 1.00 41.41 H new ATOM 0 HG2 GLN A 4 13.960 1.072 -0.927 1.00 70.22 H new ATOM 0 HG3 GLN A 4 12.960 1.351 0.485 1.00 70.22 H new ATOM 0 HE21 GLN A 4 14.273 1.069 2.201 1.00 53.31 H new ATOM 0 HE22 GLN A 4 15.267 -0.364 2.485 1.00 53.31 H new ATOM 61 N GLN A 5 13.764 -1.585 -3.276 1.00 25.23 N ATOM 62 CA GLN A 5 14.200 -2.805 -3.946 1.00 53.54 C ATOM 63 C GLN A 5 15.054 -3.661 -3.018 1.00 64.12 C ATOM 64 O GLN A 5 15.598 -3.186 -2.021 1.00 30.33 O ATOM 65 CB GLN A 5 14.987 -2.462 -5.213 1.00 33.14 C ATOM 66 CG GLN A 5 14.138 -2.454 -6.473 1.00 75.24 C ATOM 67 CD GLN A 5 14.549 -1.368 -7.448 1.00 22.15 C ATOM 68 OE1 GLN A 5 15.730 -1.213 -7.760 1.00 22.40 O ATOM 69 NE2 GLN A 5 13.575 -0.608 -7.934 1.00 32.21 N ATOM 0 H GLN A 5 14.518 -0.940 -3.042 1.00 25.23 H new ATOM 0 HA GLN A 5 13.313 -3.376 -4.221 1.00 53.54 H new ATOM 0 HB2 GLN A 5 15.449 -1.482 -5.090 1.00 33.14 H new ATOM 0 HB3 GLN A 5 15.796 -3.183 -5.334 1.00 33.14 H new ATOM 0 HG2 GLN A 5 14.214 -3.425 -6.963 1.00 75.24 H new ATOM 0 HG3 GLN A 5 13.092 -2.315 -6.201 1.00 75.24 H new ATOM 0 HE21 GLN A 5 12.610 -0.772 -7.648 1.00 32.21 H new ATOM 0 HE22 GLN A 5 13.792 0.139 -8.593 1.00 32.21 H new ATOM 78 N PRO A 6 15.177 -4.954 -3.352 1.00 21.54 N ATOM 79 CA PRO A 6 15.965 -5.905 -2.561 1.00 12.44 C ATOM 80 C PRO A 6 17.463 -5.637 -2.656 1.00 51.42 C ATOM 81 O PRO A 6 17.973 -5.280 -3.718 1.00 14.00 O ATOM 82 CB PRO A 6 15.623 -7.258 -3.188 1.00 74.13 C ATOM 83 CG PRO A 6 15.221 -6.937 -4.586 1.00 51.44 C ATOM 84 CD PRO A 6 14.557 -5.589 -4.527 1.00 12.21 C ATOM 0 HA PRO A 6 15.732 -5.842 -1.498 1.00 12.44 H new ATOM 0 HB2 PRO A 6 16.480 -7.932 -3.167 1.00 74.13 H new ATOM 0 HB3 PRO A 6 14.816 -7.752 -2.647 1.00 74.13 H new ATOM 0 HG2 PRO A 6 16.088 -6.916 -5.246 1.00 51.44 H new ATOM 0 HG3 PRO A 6 14.539 -7.691 -4.979 1.00 51.44 H new ATOM 0 HD2 PRO A 6 14.735 -5.013 -5.435 1.00 12.21 H new ATOM 0 HD3 PRO A 6 13.477 -5.678 -4.412 1.00 12.21 H new ATOM 92 N ALA A 7 18.163 -5.811 -1.540 1.00 70.21 N ATOM 93 CA ALA A 7 19.603 -5.591 -1.499 1.00 42.44 C ATOM 94 C ALA A 7 19.963 -4.214 -2.047 1.00 43.22 C ATOM 95 O ALA A 7 20.486 -4.077 -3.153 1.00 43.53 O ATOM 96 CB ALA A 7 20.326 -6.677 -2.281 1.00 70.43 C ATOM 0 H ALA A 7 17.756 -6.104 -0.652 1.00 70.21 H new ATOM 0 HA ALA A 7 19.923 -5.635 -0.458 1.00 42.44 H new ATOM 0 HB1 ALA A 7 21.401 -6.500 -2.242 1.00 70.43 H new ATOM 0 HB2 ALA A 7 20.103 -7.650 -1.844 1.00 70.43 H new ATOM 0 HB3 ALA A 7 19.993 -6.661 -3.319 1.00 70.43 H new ATOM 102 N PRO A 8 19.677 -3.168 -1.257 1.00 63.31 N ATOM 103 CA PRO A 8 19.963 -1.783 -1.643 1.00 33.12 C ATOM 104 C PRO A 8 21.458 -1.483 -1.664 1.00 33.53 C ATOM 105 O PRO A 8 22.278 -2.259 -1.173 1.00 33.53 O ATOM 106 CB PRO A 8 19.268 -0.961 -0.554 1.00 72.42 C ATOM 107 CG PRO A 8 19.211 -1.868 0.626 1.00 34.34 C ATOM 108 CD PRO A 8 19.054 -3.258 0.074 1.00 52.01 C ATOM 0 HA PRO A 8 19.615 -1.561 -2.652 1.00 33.12 H new ATOM 0 HB2 PRO A 8 19.825 -0.052 -0.328 1.00 72.42 H new ATOM 0 HB3 PRO A 8 18.270 -0.654 -0.866 1.00 72.42 H new ATOM 0 HG2 PRO A 8 20.118 -1.786 1.225 1.00 34.34 H new ATOM 0 HG3 PRO A 8 18.375 -1.610 1.276 1.00 34.34 H new ATOM 0 HD2 PRO A 8 19.551 -3.998 0.701 1.00 52.01 H new ATOM 0 HD3 PRO A 8 18.005 -3.548 0.008 1.00 52.01 H new ATOM 116 N PRO A 9 21.823 -0.331 -2.245 1.00 30.20 N ATOM 117 CA PRO A 9 23.221 0.098 -2.343 1.00 24.43 C ATOM 118 C PRO A 9 23.806 0.482 -0.988 1.00 12.22 C ATOM 119 O PRO A 9 23.163 1.175 -0.199 1.00 43.14 O ATOM 120 CB PRO A 9 23.154 1.319 -3.262 1.00 43.53 C ATOM 121 CG PRO A 9 21.770 1.843 -3.096 1.00 13.43 C ATOM 122 CD PRO A 9 20.899 0.642 -2.851 1.00 50.11 C ATOM 0 HA PRO A 9 23.866 -0.698 -2.716 1.00 24.43 H new ATOM 0 HB2 PRO A 9 23.896 2.066 -2.982 1.00 43.53 H new ATOM 0 HB3 PRO A 9 23.352 1.046 -4.298 1.00 43.53 H new ATOM 0 HG2 PRO A 9 21.715 2.542 -2.261 1.00 13.43 H new ATOM 0 HG3 PRO A 9 21.448 2.384 -3.986 1.00 13.43 H new ATOM 0 HD2 PRO A 9 20.069 0.877 -2.185 1.00 50.11 H new ATOM 0 HD3 PRO A 9 20.467 0.263 -3.777 1.00 50.11 H new ATOM 130 N GLN A 10 25.027 0.028 -0.725 1.00 0.41 N ATOM 131 CA GLN A 10 25.697 0.326 0.536 1.00 60.44 C ATOM 132 C GLN A 10 26.826 1.330 0.328 1.00 31.14 C ATOM 133 O GLN A 10 27.129 1.712 -0.801 1.00 52.04 O ATOM 134 CB GLN A 10 26.248 -0.958 1.160 1.00 42.45 C ATOM 135 CG GLN A 10 27.379 -1.585 0.361 1.00 61.41 C ATOM 136 CD GLN A 10 28.610 -1.855 1.204 1.00 13.32 C ATOM 137 OE1 GLN A 10 28.507 -2.296 2.349 1.00 3.13 O ATOM 138 NE2 GLN A 10 29.783 -1.590 0.641 1.00 31.33 N ATOM 0 H GLN A 10 25.572 -0.547 -1.367 1.00 0.41 H new ATOM 0 HA GLN A 10 24.965 0.766 1.213 1.00 60.44 H new ATOM 0 HB2 GLN A 10 26.603 -0.739 2.167 1.00 42.45 H new ATOM 0 HB3 GLN A 10 25.438 -1.681 1.257 1.00 42.45 H new ATOM 0 HG2 GLN A 10 27.033 -2.520 -0.079 1.00 61.41 H new ATOM 0 HG3 GLN A 10 27.646 -0.924 -0.464 1.00 61.41 H new ATOM 0 HE21 GLN A 10 29.821 -1.225 -0.311 1.00 31.33 H new ATOM 0 HE22 GLN A 10 30.646 -1.751 1.160 1.00 31.33 H new ATOM 147 N GLN A 11 27.444 1.753 1.427 1.00 53.15 N ATOM 148 CA GLN A 11 28.539 2.714 1.364 1.00 15.22 C ATOM 149 C GLN A 11 29.783 2.168 2.056 1.00 33.44 C ATOM 150 O GLN A 11 29.716 1.243 2.867 1.00 44.30 O ATOM 151 CB GLN A 11 28.121 4.037 2.009 1.00 2.00 C ATOM 152 CG GLN A 11 27.707 5.100 1.004 1.00 30.21 C ATOM 153 CD GLN A 11 27.787 6.503 1.572 1.00 4.00 C ATOM 154 OE1 GLN A 11 28.873 7.006 1.863 1.00 20.03 O ATOM 155 NE2 GLN A 11 26.636 7.144 1.733 1.00 74.14 N ATOM 0 H GLN A 11 27.205 1.446 2.370 1.00 53.15 H new ATOM 0 HA GLN A 11 28.777 2.888 0.315 1.00 15.22 H new ATOM 0 HB2 GLN A 11 27.292 3.853 2.692 1.00 2.00 H new ATOM 0 HB3 GLN A 11 28.949 4.417 2.607 1.00 2.00 H new ATOM 0 HG2 GLN A 11 28.347 5.031 0.124 1.00 30.21 H new ATOM 0 HG3 GLN A 11 26.687 4.904 0.673 1.00 30.21 H new ATOM 0 HE21 GLN A 11 25.759 6.689 1.479 1.00 74.14 H new ATOM 0 HE22 GLN A 11 26.628 8.091 2.111 1.00 74.14 H new ATOM 164 N PRO A 12 30.946 2.751 1.731 1.00 70.54 N ATOM 165 CA PRO A 12 32.228 2.338 2.310 1.00 12.00 C ATOM 166 C PRO A 12 32.343 2.708 3.785 1.00 70.31 C ATOM 167 O PRO A 12 32.792 3.802 4.127 1.00 25.43 O ATOM 168 CB PRO A 12 33.257 3.112 1.483 1.00 53.54 C ATOM 169 CG PRO A 12 32.519 4.306 0.982 1.00 2.21 C ATOM 170 CD PRO A 12 31.099 3.858 0.772 1.00 64.31 C ATOM 0 HA PRO A 12 32.361 1.257 2.277 1.00 12.00 H new ATOM 0 HB2 PRO A 12 34.115 3.402 2.089 1.00 53.54 H new ATOM 0 HB3 PRO A 12 33.639 2.508 0.660 1.00 53.54 H new ATOM 0 HG2 PRO A 12 32.568 5.124 1.700 1.00 2.21 H new ATOM 0 HG3 PRO A 12 32.954 4.672 0.052 1.00 2.21 H new ATOM 0 HD2 PRO A 12 30.390 4.662 0.970 1.00 64.31 H new ATOM 0 HD3 PRO A 12 30.929 3.528 -0.253 1.00 64.31 H new ATOM 178 N TYR A 13 31.935 1.789 4.654 1.00 40.53 N ATOM 179 CA TYR A 13 31.991 2.020 6.092 1.00 11.13 C ATOM 180 C TYR A 13 33.009 1.096 6.753 1.00 31.22 C ATOM 181 O TYR A 13 33.206 -0.038 6.319 1.00 42.33 O ATOM 182 CB TYR A 13 30.611 1.808 6.718 1.00 42.11 C ATOM 183 CG TYR A 13 29.869 3.095 6.998 1.00 51.34 C ATOM 184 CD1 TYR A 13 28.734 3.437 6.272 1.00 2.32 C ATOM 185 CD2 TYR A 13 30.302 3.970 7.986 1.00 24.23 C ATOM 186 CE1 TYR A 13 28.053 4.613 6.524 1.00 70.44 C ATOM 187 CE2 TYR A 13 29.627 5.146 8.246 1.00 53.44 C ATOM 188 CZ TYR A 13 28.503 5.463 7.512 1.00 52.55 C ATOM 189 OH TYR A 13 27.828 6.635 7.766 1.00 53.32 O ATOM 0 H TYR A 13 31.562 0.878 4.387 1.00 40.53 H new ATOM 0 HA TYR A 13 32.303 3.051 6.257 1.00 11.13 H new ATOM 0 HB2 TYR A 13 30.010 1.190 6.051 1.00 42.11 H new ATOM 0 HB3 TYR A 13 30.725 1.254 7.650 1.00 42.11 H new ATOM 0 HD1 TYR A 13 28.378 2.773 5.498 1.00 2.32 H new ATOM 0 HD2 TYR A 13 31.183 3.726 8.561 1.00 24.23 H new ATOM 0 HE1 TYR A 13 27.173 4.865 5.950 1.00 70.44 H new ATOM 0 HE2 TYR A 13 29.977 5.814 9.019 1.00 53.44 H new ATOM 0 HH TYR A 13 28.274 7.119 8.492 1.00 53.32 H new TER 199 TYR A 13