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+ 149:sc= -0.182 (180deg=-1.04) USER MOD Single : A 3 GLN : amide:sc= -0.491 X(o=-0.49,f=-0.02) USER MOD Single : A 4 GLN : amide:sc= 0 X(o=0,f=-0.045) USER MOD Single : A 5 GLN : amide:sc= -0.0565 X(o=-0.057,f=0) USER MOD Single : A 10 GLN : amide:sc= -0.13 K(o=-0.13,f=-0.66) USER MOD Single : A 11 GLN : amide:sc= -0.178 X(o=-0.18,f=-0.18) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 5.134 5.585 -0.430 1.00 0.11 N ATOM 2 CA LEU A 1 5.715 4.251 -0.322 1.00 43.42 C ATOM 3 C LEU A 1 4.786 3.202 -0.924 1.00 11.05 C ATOM 4 O LEU A 1 3.570 3.260 -0.746 1.00 31.03 O ATOM 5 CB LEU A 1 6.003 3.916 1.142 1.00 34.43 C ATOM 6 CG LEU A 1 4.912 4.296 2.145 1.00 43.35 C ATOM 7 CD1 LEU A 1 4.445 3.072 2.915 1.00 35.43 C ATOM 8 CD2 LEU A 1 5.416 5.369 3.099 1.00 63.00 C ATOM 0 H1 LEU A 1 5.449 6.167 0.372 1.00 0.11 H new ATOM 0 H2 LEU A 1 5.442 6.027 -1.320 1.00 0.11 H new ATOM 0 H3 LEU A 1 4.097 5.514 -0.420 1.00 0.11 H new ATOM 0 HA LEU A 1 6.651 4.243 -0.880 1.00 43.42 H new ATOM 0 HB2 LEU A 1 6.183 2.844 1.220 1.00 34.43 H new ATOM 0 HB3 LEU A 1 6.927 4.416 1.433 1.00 34.43 H new ATOM 0 HG LEU A 1 4.062 4.698 1.594 1.00 43.35 H new ATOM 0 HD11 LEU A 1 3.669 3.362 3.623 1.00 35.43 H new ATOM 0 HD12 LEU A 1 4.044 2.335 2.219 1.00 35.43 H new ATOM 0 HD13 LEU A 1 5.287 2.639 3.456 1.00 35.43 H new ATOM 0 HD21 LEU A 1 4.627 5.627 3.806 1.00 63.00 H new ATOM 0 HD22 LEU A 1 6.282 4.994 3.644 1.00 63.00 H new ATOM 0 HD23 LEU A 1 5.700 6.256 2.532 1.00 63.00 H new ATOM 20 N GLY A 2 5.368 2.241 -1.635 1.00 52.32 N ATOM 21 CA GLY A 2 4.577 1.191 -2.250 1.00 41.21 C ATOM 22 C GLY A 2 5.278 -0.153 -2.225 1.00 2.40 C ATOM 23 O GLY A 2 5.177 -0.894 -1.248 1.00 13.21 O ATOM 0 H GLY A 2 6.373 2.171 -1.796 1.00 52.32 H new ATOM 0 HA2 GLY A 2 3.622 1.109 -1.731 1.00 41.21 H new ATOM 0 HA3 GLY A 2 4.357 1.463 -3.282 1.00 41.21 H new ATOM 27 N GLN A 3 5.990 -0.467 -3.303 1.00 35.44 N ATOM 28 CA GLN A 3 6.708 -1.733 -3.400 1.00 52.54 C ATOM 29 C GLN A 3 8.098 -1.525 -3.991 1.00 43.24 C ATOM 30 O GLN A 3 8.662 -2.429 -4.606 1.00 64.41 O ATOM 31 CB GLN A 3 5.920 -2.726 -4.257 1.00 11.45 C ATOM 32 CG GLN A 3 5.769 -4.096 -3.615 1.00 42.25 C ATOM 33 CD GLN A 3 7.103 -4.769 -3.357 1.00 74.24 C ATOM 34 OE1 GLN A 3 7.608 -5.514 -4.198 1.00 31.13 O ATOM 35 NE2 GLN A 3 7.681 -4.510 -2.190 1.00 72.34 N ATOM 0 H GLN A 3 6.085 0.136 -4.120 1.00 35.44 H new ATOM 0 HA GLN A 3 6.817 -2.139 -2.394 1.00 52.54 H new ATOM 0 HB2 GLN A 3 4.930 -2.316 -4.456 1.00 11.45 H new ATOM 0 HB3 GLN A 3 6.418 -2.838 -5.220 1.00 11.45 H new ATOM 0 HG2 GLN A 3 5.229 -3.994 -2.673 1.00 42.25 H new ATOM 0 HG3 GLN A 3 5.165 -4.732 -4.262 1.00 42.25 H new ATOM 0 HE21 GLN A 3 7.226 -3.886 -1.523 1.00 72.34 H new ATOM 0 HE22 GLN A 3 8.580 -4.935 -1.961 1.00 72.34 H new ATOM 44 N GLN A 4 8.644 -0.328 -3.801 1.00 41.00 N ATOM 45 CA GLN A 4 9.968 -0.002 -4.317 1.00 24.12 C ATOM 46 C GLN A 4 11.033 -0.894 -3.687 1.00 33.44 C ATOM 47 O GLN A 4 10.844 -1.420 -2.590 1.00 63.52 O ATOM 48 CB GLN A 4 10.295 1.468 -4.050 1.00 2.22 C ATOM 49 CG GLN A 4 10.747 2.226 -5.288 1.00 72.40 C ATOM 50 CD GLN A 4 9.625 3.020 -5.928 1.00 2.04 C ATOM 51 OE1 GLN A 4 8.494 2.545 -6.033 1.00 21.03 O ATOM 52 NE2 GLN A 4 9.933 4.237 -6.359 1.00 41.52 N ATOM 0 H GLN A 4 8.190 0.432 -3.294 1.00 41.00 H new ATOM 0 HA GLN A 4 9.964 -0.177 -5.393 1.00 24.12 H new ATOM 0 HB2 GLN A 4 9.414 1.958 -3.636 1.00 2.22 H new ATOM 0 HB3 GLN A 4 11.077 1.526 -3.293 1.00 2.22 H new ATOM 0 HG2 GLN A 4 11.558 2.902 -5.019 1.00 72.40 H new ATOM 0 HG3 GLN A 4 11.148 1.520 -6.015 1.00 72.40 H new ATOM 0 HE21 GLN A 4 10.884 4.591 -6.251 1.00 41.52 H new ATOM 0 HE22 GLN A 4 9.219 4.819 -6.798 1.00 41.52 H new ATOM 61 N GLN A 5 12.150 -1.060 -4.388 1.00 12.15 N ATOM 62 CA GLN A 5 13.243 -1.890 -3.896 1.00 44.12 C ATOM 63 C GLN A 5 14.593 -1.317 -4.317 1.00 72.43 C ATOM 64 O GLN A 5 15.277 -1.854 -5.189 1.00 42.50 O ATOM 65 CB GLN A 5 13.099 -3.321 -4.416 1.00 34.21 C ATOM 66 CG GLN A 5 12.862 -3.403 -5.915 1.00 74.12 C ATOM 67 CD GLN A 5 11.488 -3.943 -6.260 1.00 71.42 C ATOM 68 OE1 GLN A 5 10.686 -3.267 -6.904 1.00 53.33 O ATOM 69 NE2 GLN A 5 11.209 -5.169 -5.833 1.00 21.33 N ATOM 0 H GLN A 5 12.322 -0.631 -5.297 1.00 12.15 H new ATOM 0 HA GLN A 5 13.196 -1.900 -2.807 1.00 44.12 H new ATOM 0 HB2 GLN A 5 14.001 -3.881 -4.168 1.00 34.21 H new ATOM 0 HB3 GLN A 5 12.271 -3.805 -3.899 1.00 34.21 H new ATOM 0 HG2 GLN A 5 12.979 -2.411 -6.352 1.00 74.12 H new ATOM 0 HG3 GLN A 5 13.623 -4.041 -6.365 1.00 74.12 H new ATOM 0 HE21 GLN A 5 11.904 -5.694 -5.302 1.00 21.33 H new ATOM 0 HE22 GLN A 5 10.300 -5.585 -6.036 1.00 21.33 H new ATOM 78 N PRO A 6 14.986 -0.202 -3.685 1.00 2.20 N ATOM 79 CA PRO A 6 16.257 0.468 -3.978 1.00 20.34 C ATOM 80 C PRO A 6 17.460 -0.341 -3.506 1.00 25.31 C ATOM 81 O PRO A 6 17.490 -0.826 -2.375 1.00 50.40 O ATOM 82 CB PRO A 6 16.155 1.780 -3.196 1.00 21.32 C ATOM 83 CG PRO A 6 15.206 1.486 -2.086 1.00 15.51 C ATOM 84 CD PRO A 6 14.221 0.492 -2.635 1.00 72.43 C ATOM 0 HA PRO A 6 16.409 0.605 -5.049 1.00 20.34 H new ATOM 0 HB2 PRO A 6 17.128 2.090 -2.814 1.00 21.32 H new ATOM 0 HB3 PRO A 6 15.788 2.590 -3.827 1.00 21.32 H new ATOM 0 HG2 PRO A 6 15.731 1.079 -1.222 1.00 15.51 H new ATOM 0 HG3 PRO A 6 14.701 2.393 -1.754 1.00 15.51 H new ATOM 0 HD2 PRO A 6 13.876 -0.199 -1.866 1.00 72.43 H new ATOM 0 HD3 PRO A 6 13.337 0.984 -3.041 1.00 72.43 H new ATOM 92 N ALA A 7 18.452 -0.483 -4.380 1.00 35.31 N ATOM 93 CA ALA A 7 19.658 -1.232 -4.051 1.00 45.43 C ATOM 94 C ALA A 7 20.904 -0.369 -4.225 1.00 52.24 C ATOM 95 O ALA A 7 21.722 -0.590 -5.118 1.00 71.33 O ATOM 96 CB ALA A 7 19.755 -2.482 -4.913 1.00 45.32 C ATOM 0 H ALA A 7 18.444 -0.089 -5.321 1.00 35.31 H new ATOM 0 HA ALA A 7 19.597 -1.530 -3.004 1.00 45.43 H new ATOM 0 HB1 ALA A 7 20.661 -3.032 -4.656 1.00 45.32 H new ATOM 0 HB2 ALA A 7 18.885 -3.114 -4.737 1.00 45.32 H new ATOM 0 HB3 ALA A 7 19.789 -2.197 -5.965 1.00 45.32 H new ATOM 102 N PRO A 8 21.053 0.639 -3.354 1.00 13.55 N ATOM 103 CA PRO A 8 22.196 1.556 -3.391 1.00 1.00 C ATOM 104 C PRO A 8 23.497 0.877 -2.978 1.00 23.22 C ATOM 105 O PRO A 8 23.505 -0.235 -2.448 1.00 55.42 O ATOM 106 CB PRO A 8 21.815 2.641 -2.380 1.00 74.53 C ATOM 107 CG PRO A 8 20.873 1.969 -1.442 1.00 15.04 C ATOM 108 CD PRO A 8 20.117 0.962 -2.264 1.00 15.14 C ATOM 0 HA PRO A 8 22.380 1.937 -4.396 1.00 1.00 H new ATOM 0 HB2 PRO A 8 22.693 3.020 -1.856 1.00 74.53 H new ATOM 0 HB3 PRO A 8 21.345 3.493 -2.871 1.00 74.53 H new ATOM 0 HG2 PRO A 8 21.412 1.483 -0.629 1.00 15.04 H new ATOM 0 HG3 PRO A 8 20.194 2.690 -0.988 1.00 15.04 H new ATOM 0 HD2 PRO A 8 19.860 0.078 -1.680 1.00 15.14 H new ATOM 0 HD3 PRO A 8 19.183 1.375 -2.645 1.00 15.14 H new ATOM 116 N PRO A 9 24.626 1.559 -3.224 1.00 72.30 N ATOM 117 CA PRO A 9 25.954 1.040 -2.884 1.00 41.13 C ATOM 118 C PRO A 9 26.192 0.998 -1.379 1.00 22.33 C ATOM 119 O PRO A 9 26.705 1.952 -0.796 1.00 4.41 O ATOM 120 CB PRO A 9 26.905 2.039 -3.548 1.00 63.22 C ATOM 121 CG PRO A 9 26.122 3.303 -3.642 1.00 61.45 C ATOM 122 CD PRO A 9 24.692 2.889 -3.853 1.00 31.34 C ATOM 0 HA PRO A 9 26.089 0.012 -3.222 1.00 41.13 H new ATOM 0 HB2 PRO A 9 27.810 2.177 -2.956 1.00 63.22 H new ATOM 0 HB3 PRO A 9 27.218 1.693 -4.533 1.00 63.22 H new ATOM 0 HG2 PRO A 9 26.227 3.896 -2.733 1.00 61.45 H new ATOM 0 HG3 PRO A 9 26.475 3.921 -4.468 1.00 61.45 H new ATOM 0 HD2 PRO A 9 23.998 3.589 -3.387 1.00 31.34 H new ATOM 0 HD3 PRO A 9 24.438 2.846 -4.912 1.00 31.34 H new ATOM 130 N GLN A 10 25.816 -0.115 -0.756 1.00 4.31 N ATOM 131 CA GLN A 10 25.990 -0.280 0.682 1.00 14.05 C ATOM 132 C GLN A 10 27.464 -0.435 1.039 1.00 3.40 C ATOM 133 O GLN A 10 28.050 -1.500 0.846 1.00 1.44 O ATOM 134 CB GLN A 10 25.203 -1.496 1.176 1.00 42.33 C ATOM 135 CG GLN A 10 23.846 -1.145 1.764 1.00 2.33 C ATOM 136 CD GLN A 10 23.762 -1.434 3.250 1.00 0.10 C ATOM 137 OE1 GLN A 10 24.314 -2.423 3.734 1.00 55.20 O ATOM 138 NE2 GLN A 10 23.069 -0.570 3.983 1.00 24.22 N ATOM 0 H GLN A 10 25.390 -0.915 -1.224 1.00 4.31 H new ATOM 0 HA GLN A 10 25.609 0.615 1.173 1.00 14.05 H new ATOM 0 HB2 GLN A 10 25.062 -2.188 0.346 1.00 42.33 H new ATOM 0 HB3 GLN A 10 25.792 -2.018 1.930 1.00 42.33 H new ATOM 0 HG2 GLN A 10 23.642 -0.088 1.591 1.00 2.33 H new ATOM 0 HG3 GLN A 10 23.072 -1.709 1.244 1.00 2.33 H new ATOM 0 HE21 GLN A 10 22.628 0.236 3.540 1.00 24.22 H new ATOM 0 HE22 GLN A 10 22.978 -0.712 4.989 1.00 24.22 H new ATOM 147 N GLN A 11 28.058 0.635 1.559 1.00 13.00 N ATOM 148 CA GLN A 11 29.465 0.617 1.941 1.00 13.32 C ATOM 149 C GLN A 11 29.702 1.470 3.183 1.00 22.13 C ATOM 150 O GLN A 11 30.264 2.563 3.117 1.00 10.43 O ATOM 151 CB GLN A 11 30.334 1.121 0.788 1.00 5.42 C ATOM 152 CG GLN A 11 31.798 0.730 0.914 1.00 0.22 C ATOM 153 CD GLN A 11 32.007 -0.770 0.867 1.00 62.51 C ATOM 154 OE1 GLN A 11 31.905 -1.390 -0.192 1.00 71.13 O ATOM 155 NE2 GLN A 11 32.302 -1.364 2.018 1.00 45.14 N ATOM 0 H GLN A 11 27.587 1.524 1.725 1.00 13.00 H new ATOM 0 HA GLN A 11 29.741 -0.412 2.171 1.00 13.32 H new ATOM 0 HB2 GLN A 11 29.941 0.729 -0.150 1.00 5.42 H new ATOM 0 HB3 GLN A 11 30.260 2.207 0.736 1.00 5.42 H new ATOM 0 HG2 GLN A 11 32.366 1.197 0.109 1.00 0.22 H new ATOM 0 HG3 GLN A 11 32.195 1.119 1.852 1.00 0.22 H new ATOM 0 HE21 GLN A 11 32.377 -0.812 2.872 1.00 45.14 H new ATOM 0 HE22 GLN A 11 32.454 -2.372 2.047 1.00 45.14 H new ATOM 164 N PRO A 12 29.264 0.960 4.344 1.00 25.01 N ATOM 165 CA PRO A 12 29.419 1.658 5.624 1.00 54.43 C ATOM 166 C PRO A 12 30.872 1.713 6.083 1.00 54.41 C ATOM 167 O PRO A 12 31.539 0.684 6.188 1.00 50.04 O ATOM 168 CB PRO A 12 28.584 0.815 6.591 1.00 54.42 C ATOM 169 CG PRO A 12 28.563 -0.546 5.986 1.00 3.00 C ATOM 170 CD PRO A 12 28.586 -0.338 4.497 1.00 40.00 C ATOM 0 HA PRO A 12 29.102 2.699 5.561 1.00 54.43 H new ATOM 0 HB2 PRO A 12 29.028 0.799 7.587 1.00 54.42 H new ATOM 0 HB3 PRO A 12 27.576 1.216 6.697 1.00 54.42 H new ATOM 0 HG2 PRO A 12 29.423 -1.131 6.312 1.00 3.00 H new ATOM 0 HG3 PRO A 12 27.671 -1.094 6.290 1.00 3.00 H new ATOM 0 HD2 PRO A 12 29.127 -1.136 3.988 1.00 40.00 H new ATOM 0 HD3 PRO A 12 27.580 -0.317 4.079 1.00 40.00 H new ATOM 178 N TYR A 13 31.356 2.920 6.356 1.00 75.11 N ATOM 179 CA TYR A 13 32.731 3.109 6.802 1.00 33.33 C ATOM 180 C TYR A 13 32.790 3.314 8.313 1.00 52.42 C ATOM 181 O TYR A 13 33.105 4.404 8.789 1.00 62.33 O ATOM 182 CB TYR A 13 33.361 4.306 6.088 1.00 30.33 C ATOM 183 CG TYR A 13 34.837 4.470 6.370 1.00 44.10 C ATOM 184 CD1 TYR A 13 35.308 5.553 7.102 1.00 44.43 C ATOM 185 CD2 TYR A 13 35.761 3.543 5.904 1.00 43.11 C ATOM 186 CE1 TYR A 13 36.656 5.708 7.361 1.00 5.31 C ATOM 187 CE2 TYR A 13 37.111 3.689 6.160 1.00 51.23 C ATOM 188 CZ TYR A 13 37.554 4.773 6.888 1.00 14.44 C ATOM 189 OH TYR A 13 38.897 4.923 7.144 1.00 4.21 O ATOM 0 H TYR A 13 30.816 3.782 6.276 1.00 75.11 H new ATOM 0 HA TYR A 13 33.294 2.209 6.554 1.00 33.33 H new ATOM 0 HB2 TYR A 13 33.215 4.196 5.013 1.00 30.33 H new ATOM 0 HB3 TYR A 13 32.839 5.214 6.389 1.00 30.33 H new ATOM 0 HD1 TYR A 13 34.608 6.286 7.475 1.00 44.43 H new ATOM 0 HD2 TYR A 13 35.418 2.694 5.332 1.00 43.11 H new ATOM 0 HE1 TYR A 13 37.005 6.556 7.931 1.00 5.31 H new ATOM 0 HE2 TYR A 13 37.815 2.958 5.792 1.00 51.23 H new ATOM 0 HH TYR A 13 39.392 4.179 6.742 1.00 4.21 H new TER 199 TYR A 13