USER MOD reduce.3.24.130724 H: found=0, std=0, add=100, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 98 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+ -135:sc= -0.426 (180deg=-2.25!) USER MOD Single : A 3 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 4 GLN : amide:sc= -0.244 K(o=-0.24,f=-1.1!) USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 10 GLN : amide:sc= -0.052 K(o=-0.052,f=-0.97) USER MOD Single : A 11 GLN : amide:sc= -0.373 X(o=-0.37,f=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 0.860 1.376 0.477 1.00 23.32 N ATOM 2 CA LEU A 1 2.090 0.745 0.010 1.00 21.14 C ATOM 3 C LEU A 1 2.605 -0.266 1.030 1.00 11.54 C ATOM 4 O LEU A 1 2.321 -0.159 2.223 1.00 43.22 O ATOM 5 CB LEU A 1 3.160 1.805 -0.259 1.00 74.33 C ATOM 6 CG LEU A 1 2.998 2.608 -1.550 1.00 52.31 C ATOM 7 CD1 LEU A 1 2.013 3.749 -1.349 1.00 14.23 C ATOM 8 CD2 LEU A 1 4.344 3.140 -2.019 1.00 41.44 C ATOM 0 H1 LEU A 1 0.168 1.405 -0.299 1.00 23.32 H new ATOM 0 H2 LEU A 1 0.468 0.829 1.270 1.00 23.32 H new ATOM 0 H3 LEU A 1 1.066 2.345 0.794 1.00 23.32 H new ATOM 0 HA LEU A 1 1.869 0.217 -0.918 1.00 21.14 H new ATOM 0 HB2 LEU A 1 3.172 2.501 0.579 1.00 74.33 H new ATOM 0 HB3 LEU A 1 4.133 1.314 -0.280 1.00 74.33 H new ATOM 0 HG LEU A 1 2.603 1.946 -2.320 1.00 52.31 H new ATOM 0 HD11 LEU A 1 1.911 4.309 -2.278 1.00 14.23 H new ATOM 0 HD12 LEU A 1 1.043 3.345 -1.060 1.00 14.23 H new ATOM 0 HD13 LEU A 1 2.379 4.411 -0.564 1.00 14.23 H new ATOM 0 HD21 LEU A 1 4.210 3.709 -2.939 1.00 41.44 H new ATOM 0 HD22 LEU A 1 4.767 3.787 -1.251 1.00 41.44 H new ATOM 0 HD23 LEU A 1 5.021 2.306 -2.204 1.00 41.44 H new ATOM 20 N GLY A 2 3.366 -1.246 0.553 1.00 52.11 N ATOM 21 CA GLY A 2 3.910 -2.260 1.437 1.00 61.13 C ATOM 22 C GLY A 2 4.673 -3.334 0.687 1.00 43.33 C ATOM 23 O GLY A 2 5.902 -3.304 0.628 1.00 1.40 O ATOM 0 H GLY A 2 3.616 -1.356 -0.430 1.00 52.11 H new ATOM 0 HA2 GLY A 2 4.572 -1.788 2.163 1.00 61.13 H new ATOM 0 HA3 GLY A 2 3.098 -2.721 1.999 1.00 61.13 H new ATOM 27 N GLN A 3 3.944 -4.285 0.114 1.00 75.34 N ATOM 28 CA GLN A 3 4.561 -5.374 -0.634 1.00 74.51 C ATOM 29 C GLN A 3 5.466 -6.209 0.266 1.00 13.34 C ATOM 30 O GLN A 3 6.688 -6.180 0.130 1.00 63.12 O ATOM 31 CB GLN A 3 5.364 -4.821 -1.813 1.00 33.43 C ATOM 32 CG GLN A 3 4.597 -4.824 -3.126 1.00 4.45 C ATOM 33 CD GLN A 3 5.339 -4.105 -4.235 1.00 52.52 C ATOM 34 OE1 GLN A 3 5.144 -2.908 -4.454 1.00 22.50 O ATOM 35 NE2 GLN A 3 6.195 -4.831 -4.943 1.00 62.52 N ATOM 0 H GLN A 3 2.925 -4.324 0.153 1.00 75.34 H new ATOM 0 HA GLN A 3 3.766 -6.015 -1.014 1.00 74.51 H new ATOM 0 HB2 GLN A 3 5.673 -3.801 -1.585 1.00 33.43 H new ATOM 0 HB3 GLN A 3 6.273 -5.411 -1.931 1.00 33.43 H new ATOM 0 HG2 GLN A 3 4.407 -5.854 -3.429 1.00 4.45 H new ATOM 0 HG3 GLN A 3 3.626 -4.351 -2.977 1.00 4.45 H new ATOM 0 HE21 GLN A 3 6.326 -5.819 -4.727 1.00 62.52 H new ATOM 0 HE22 GLN A 3 6.722 -4.401 -5.703 1.00 62.52 H new ATOM 44 N GLN A 4 4.856 -6.950 1.186 1.00 3.43 N ATOM 45 CA GLN A 4 5.608 -7.791 2.110 1.00 43.21 C ATOM 46 C GLN A 4 6.595 -6.959 2.923 1.00 21.51 C ATOM 47 O GLN A 4 7.788 -6.928 2.623 1.00 22.04 O ATOM 48 CB GLN A 4 6.355 -8.885 1.344 1.00 15.22 C ATOM 49 CG GLN A 4 7.241 -9.748 2.227 1.00 65.23 C ATOM 50 CD GLN A 4 6.919 -11.225 2.111 1.00 65.02 C ATOM 51 OE1 GLN A 4 5.777 -11.605 1.850 1.00 5.41 O ATOM 52 NE2 GLN A 4 7.927 -12.068 2.304 1.00 2.13 N ATOM 0 H GLN A 4 3.844 -6.985 1.311 1.00 3.43 H new ATOM 0 HA GLN A 4 4.901 -8.256 2.797 1.00 43.21 H new ATOM 0 HB2 GLN A 4 5.630 -9.522 0.837 1.00 15.22 H new ATOM 0 HB3 GLN A 4 6.968 -8.422 0.571 1.00 15.22 H new ATOM 0 HG2 GLN A 4 8.285 -9.585 1.958 1.00 65.23 H new ATOM 0 HG3 GLN A 4 7.127 -9.436 3.265 1.00 65.23 H new ATOM 0 HE21 GLN A 4 8.858 -11.710 2.518 1.00 2.13 H new ATOM 0 HE22 GLN A 4 7.770 -13.074 2.238 1.00 2.13 H new ATOM 61 N GLN A 5 6.088 -6.288 3.952 1.00 3.00 N ATOM 62 CA GLN A 5 6.926 -5.456 4.807 1.00 10.53 C ATOM 63 C GLN A 5 8.151 -6.227 5.287 1.00 32.30 C ATOM 64 O GLN A 5 9.217 -5.650 5.498 1.00 13.13 O ATOM 65 CB GLN A 5 6.123 -4.952 6.008 1.00 4.41 C ATOM 66 CG GLN A 5 5.915 -6.004 7.086 1.00 44.44 C ATOM 67 CD GLN A 5 4.890 -5.584 8.120 1.00 31.43 C ATOM 68 OE1 GLN A 5 5.150 -4.714 8.951 1.00 15.52 O ATOM 69 NE2 GLN A 5 3.716 -6.203 8.075 1.00 31.42 N ATOM 0 H GLN A 5 5.102 -6.304 4.214 1.00 3.00 H new ATOM 0 HA GLN A 5 7.265 -4.602 4.220 1.00 10.53 H new ATOM 0 HB2 GLN A 5 6.636 -4.094 6.443 1.00 4.41 H new ATOM 0 HB3 GLN A 5 5.151 -4.600 5.663 1.00 4.41 H new ATOM 0 HG2 GLN A 5 5.596 -6.937 6.621 1.00 44.44 H new ATOM 0 HG3 GLN A 5 6.865 -6.204 7.582 1.00 44.44 H new ATOM 0 HE21 GLN A 5 3.543 -6.918 7.369 1.00 31.42 H new ATOM 0 HE22 GLN A 5 2.987 -5.963 8.747 1.00 31.42 H new ATOM 78 N ALA A 6 7.990 -7.536 5.457 1.00 4.43 N ATOM 79 CA ALA A 6 9.084 -8.387 5.910 1.00 15.45 C ATOM 80 C ALA A 6 9.528 -8.006 7.319 1.00 74.51 C ATOM 81 O ALA A 6 10.585 -7.404 7.506 1.00 51.11 O ATOM 82 CB ALA A 6 10.255 -8.300 4.944 1.00 4.10 C ATOM 0 H ALA A 6 7.113 -8.029 5.288 1.00 4.43 H new ATOM 0 HA ALA A 6 8.725 -9.416 5.936 1.00 15.45 H new ATOM 0 HB1 ALA A 6 11.064 -8.940 5.295 1.00 4.10 H new ATOM 0 HB2 ALA A 6 9.936 -8.628 3.955 1.00 4.10 H new ATOM 0 HB3 ALA A 6 10.606 -7.269 4.889 1.00 4.10 H new ATOM 88 N PHE A 7 8.713 -8.362 8.307 1.00 2.42 N ATOM 89 CA PHE A 7 9.022 -8.056 9.699 1.00 13.12 C ATOM 90 C PHE A 7 10.427 -8.527 10.061 1.00 44.42 C ATOM 91 O PHE A 7 10.992 -9.421 9.430 1.00 54.42 O ATOM 92 CB PHE A 7 7.997 -8.713 10.627 1.00 44.31 C ATOM 93 CG PHE A 7 8.257 -10.172 10.870 1.00 44.05 C ATOM 94 CD1 PHE A 7 8.453 -10.650 12.155 1.00 3.12 C ATOM 95 CD2 PHE A 7 8.307 -11.066 9.812 1.00 54.32 C ATOM 96 CE1 PHE A 7 8.692 -11.992 12.382 1.00 25.31 C ATOM 97 CE2 PHE A 7 8.545 -12.409 10.033 1.00 71.04 C ATOM 98 CZ PHE A 7 8.739 -12.873 11.319 1.00 4.31 C ATOM 0 H PHE A 7 7.835 -8.862 8.170 1.00 2.42 H new ATOM 0 HA PHE A 7 8.977 -6.974 9.826 1.00 13.12 H new ATOM 0 HB2 PHE A 7 7.995 -8.188 11.582 1.00 44.31 H new ATOM 0 HB3 PHE A 7 7.002 -8.596 10.197 1.00 44.31 H new ATOM 0 HD1 PHE A 7 8.419 -9.966 12.990 1.00 3.12 H new ATOM 0 HD2 PHE A 7 8.158 -10.709 8.804 1.00 54.32 H new ATOM 0 HE1 PHE A 7 8.842 -12.352 13.389 1.00 25.31 H new ATOM 0 HE2 PHE A 7 8.579 -13.096 9.200 1.00 71.04 H new ATOM 0 HZ PHE A 7 8.927 -13.922 11.493 1.00 4.31 H new ATOM 108 N PRO A 8 11.008 -7.910 11.101 1.00 32.32 N ATOM 109 CA PRO A 8 12.355 -8.249 11.571 1.00 15.10 C ATOM 110 C PRO A 8 12.411 -9.624 12.228 1.00 14.32 C ATOM 111 O PRO A 8 11.386 -10.236 12.530 1.00 22.23 O ATOM 112 CB PRO A 8 12.658 -7.153 12.596 1.00 24.41 C ATOM 113 CG PRO A 8 11.322 -6.701 13.075 1.00 61.22 C ATOM 114 CD PRO A 8 10.394 -6.836 11.899 1.00 12.14 C ATOM 0 HA PRO A 8 13.073 -8.297 10.752 1.00 15.10 H new ATOM 0 HB2 PRO A 8 13.264 -7.536 13.417 1.00 24.41 H new ATOM 0 HB3 PRO A 8 13.215 -6.332 12.145 1.00 24.41 H new ATOM 0 HG2 PRO A 8 10.981 -7.309 13.913 1.00 61.22 H new ATOM 0 HG3 PRO A 8 11.361 -5.669 13.425 1.00 61.22 H new ATOM 0 HD2 PRO A 8 9.383 -7.096 12.213 1.00 12.14 H new ATOM 0 HD3 PRO A 8 10.323 -5.906 11.334 1.00 12.14 H new ATOM 122 N PRO A 9 13.635 -10.122 12.456 1.00 11.13 N ATOM 123 CA PRO A 9 13.853 -11.430 13.081 1.00 5.23 C ATOM 124 C PRO A 9 13.468 -11.439 14.557 1.00 40.04 C ATOM 125 O PRO A 9 13.896 -10.577 15.324 1.00 61.41 O ATOM 126 CB PRO A 9 15.359 -11.652 12.921 1.00 63.54 C ATOM 127 CG PRO A 9 15.936 -10.283 12.821 1.00 43.40 C ATOM 128 CD PRO A 9 14.900 -9.447 12.122 1.00 1.40 C ATOM 0 HA PRO A 9 13.242 -12.208 12.623 1.00 5.23 H new ATOM 0 HB2 PRO A 9 15.772 -12.194 13.772 1.00 63.54 H new ATOM 0 HB3 PRO A 9 15.580 -12.241 12.031 1.00 63.54 H new ATOM 0 HG2 PRO A 9 16.160 -9.881 13.809 1.00 43.40 H new ATOM 0 HG3 PRO A 9 16.871 -10.294 12.261 1.00 43.40 H new ATOM 0 HD2 PRO A 9 14.911 -8.416 12.475 1.00 1.40 H new ATOM 0 HD3 PRO A 9 15.067 -9.417 11.045 1.00 1.40 H new ATOM 136 N GLN A 10 12.658 -12.418 14.946 1.00 61.32 N ATOM 137 CA GLN A 10 12.216 -12.538 16.330 1.00 75.21 C ATOM 138 C GLN A 10 11.307 -13.750 16.508 1.00 72.12 C ATOM 139 O GLN A 10 10.087 -13.647 16.379 1.00 3.42 O ATOM 140 CB GLN A 10 11.483 -11.268 16.765 1.00 75.10 C ATOM 141 CG GLN A 10 10.764 -11.406 18.098 1.00 61.45 C ATOM 142 CD GLN A 10 10.438 -10.066 18.726 1.00 34.24 C ATOM 143 OE1 GLN A 10 11.222 -9.120 18.642 1.00 35.40 O ATOM 144 NE2 GLN A 10 9.275 -9.978 19.362 1.00 51.33 N ATOM 0 H GLN A 10 12.295 -13.139 14.323 1.00 61.32 H new ATOM 0 HA GLN A 10 13.098 -12.673 16.956 1.00 75.21 H new ATOM 0 HB2 GLN A 10 12.200 -10.450 16.831 1.00 75.10 H new ATOM 0 HB3 GLN A 10 10.759 -10.996 15.997 1.00 75.10 H new ATOM 0 HG2 GLN A 10 9.842 -11.969 17.953 1.00 61.45 H new ATOM 0 HG3 GLN A 10 11.385 -11.983 18.783 1.00 61.45 H new ATOM 0 HE21 GLN A 10 8.656 -10.787 19.407 1.00 51.33 H new ATOM 0 HE22 GLN A 10 9.001 -9.101 19.805 1.00 51.33 H new ATOM 153 N GLN A 11 11.910 -14.897 16.804 1.00 74.13 N ATOM 154 CA GLN A 11 11.154 -16.129 16.998 1.00 53.20 C ATOM 155 C GLN A 11 10.364 -16.486 15.743 1.00 32.33 C ATOM 156 O GLN A 11 9.134 -16.424 15.715 1.00 25.24 O ATOM 157 CB GLN A 11 10.205 -15.987 18.189 1.00 32.23 C ATOM 158 CG GLN A 11 9.581 -17.302 18.630 1.00 4.31 C ATOM 159 CD GLN A 11 10.323 -17.940 19.788 1.00 62.22 C ATOM 160 OE1 GLN A 11 9.802 -18.032 20.900 1.00 52.54 O ATOM 161 NE2 GLN A 11 11.547 -18.387 19.533 1.00 44.34 N ATOM 0 H GLN A 11 12.919 -14.999 16.915 1.00 74.13 H new ATOM 0 HA GLN A 11 11.862 -16.933 17.200 1.00 53.20 H new ATOM 0 HB2 GLN A 11 10.750 -15.554 19.028 1.00 32.23 H new ATOM 0 HB3 GLN A 11 9.411 -15.287 17.929 1.00 32.23 H new ATOM 0 HG2 GLN A 11 8.544 -17.129 18.919 1.00 4.31 H new ATOM 0 HG3 GLN A 11 9.566 -17.994 17.788 1.00 4.31 H new ATOM 0 HE21 GLN A 11 11.940 -18.290 18.597 1.00 44.34 H new ATOM 0 HE22 GLN A 11 12.094 -18.827 20.273 1.00 44.34 H new ATOM 170 N PRO A 12 11.084 -16.870 14.679 1.00 44.31 N ATOM 171 CA PRO A 12 10.471 -17.245 13.401 1.00 3.14 C ATOM 172 C PRO A 12 9.714 -18.566 13.487 1.00 3.25 C ATOM 173 O PRO A 12 10.305 -19.615 13.743 1.00 70.53 O ATOM 174 CB PRO A 12 11.670 -17.376 12.458 1.00 55.12 C ATOM 175 CG PRO A 12 12.821 -17.689 13.349 1.00 3.33 C ATOM 176 CD PRO A 12 12.553 -16.967 14.641 1.00 43.21 C ATOM 0 HA PRO A 12 9.731 -16.514 13.073 1.00 3.14 H new ATOM 0 HB2 PRO A 12 11.512 -18.166 11.724 1.00 55.12 H new ATOM 0 HB3 PRO A 12 11.839 -16.454 11.902 1.00 55.12 H new ATOM 0 HG2 PRO A 12 12.907 -18.763 13.513 1.00 3.33 H new ATOM 0 HG3 PRO A 12 13.760 -17.358 12.905 1.00 3.33 H new ATOM 0 HD2 PRO A 12 12.942 -17.518 15.497 1.00 43.21 H new ATOM 0 HD3 PRO A 12 13.021 -15.983 14.656 1.00 43.21 H new ATOM 184 N TYR A 13 8.405 -18.507 13.273 1.00 52.33 N ATOM 185 CA TYR A 13 7.567 -19.698 13.328 1.00 34.51 C ATOM 186 C TYR A 13 7.012 -20.039 11.948 1.00 14.23 C ATOM 187 O TYR A 13 5.958 -20.662 11.829 1.00 64.41 O ATOM 188 CB TYR A 13 6.417 -19.494 14.316 1.00 1.32 C ATOM 189 CG TYR A 13 6.233 -20.645 15.278 1.00 22.44 C ATOM 190 CD1 TYR A 13 5.102 -21.451 15.220 1.00 4.12 C ATOM 191 CD2 TYR A 13 7.189 -20.928 16.246 1.00 3.30 C ATOM 192 CE1 TYR A 13 4.930 -22.504 16.098 1.00 54.14 C ATOM 193 CE2 TYR A 13 7.026 -21.980 17.126 1.00 14.55 C ATOM 194 CZ TYR A 13 5.894 -22.764 17.049 1.00 62.55 C ATOM 195 OH TYR A 13 5.727 -23.812 17.925 1.00 73.33 O ATOM 0 H TYR A 13 7.901 -17.646 13.060 1.00 52.33 H new ATOM 0 HA TYR A 13 8.185 -20.530 13.667 1.00 34.51 H new ATOM 0 HB2 TYR A 13 6.596 -18.581 14.885 1.00 1.32 H new ATOM 0 HB3 TYR A 13 5.492 -19.346 13.758 1.00 1.32 H new ATOM 0 HD1 TYR A 13 4.345 -21.251 14.476 1.00 4.12 H new ATOM 0 HD2 TYR A 13 8.075 -20.314 16.311 1.00 3.30 H new ATOM 0 HE1 TYR A 13 4.045 -23.120 16.040 1.00 54.14 H new ATOM 0 HE2 TYR A 13 7.781 -22.187 17.870 1.00 14.55 H new ATOM 0 HH TYR A 13 6.497 -23.859 18.530 1.00 73.33 H new TER 205 TYR A 13