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+ -115:sc= 0.053 (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 X(o=0,f=0) USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=-0.0035) USER MOD Single : A 10 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 GLN : amide:sc= 0 X(o=0,f=-0.099) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 4.670 5.072 2.051 1.00 53.31 N ATOM 2 CA LEU A 1 5.657 4.344 1.261 1.00 35.22 C ATOM 3 C LEU A 1 5.727 4.891 -0.161 1.00 24.31 C ATOM 4 O LEU A 1 4.818 5.582 -0.617 1.00 53.01 O ATOM 5 CB LEU A 1 5.314 2.853 1.230 1.00 1.21 C ATOM 6 CG LEU A 1 6.499 1.895 1.110 1.00 63.42 C ATOM 7 CD1 LEU A 1 7.371 1.965 2.354 1.00 43.23 C ATOM 8 CD2 LEU A 1 6.013 0.472 0.877 1.00 32.43 C ATOM 0 H1 LEU A 1 5.149 5.584 2.819 1.00 53.31 H new ATOM 0 H2 LEU A 1 4.170 5.751 1.442 1.00 53.31 H new ATOM 0 H3 LEU A 1 3.986 4.401 2.456 1.00 53.31 H new ATOM 0 HA LEU A 1 6.632 4.477 1.730 1.00 35.22 H new ATOM 0 HB2 LEU A 1 4.765 2.608 2.139 1.00 1.21 H new ATOM 0 HB3 LEU A 1 4.640 2.673 0.392 1.00 1.21 H new ATOM 0 HG LEU A 1 7.100 2.198 0.253 1.00 63.42 H new ATOM 0 HD11 LEU A 1 8.209 1.276 2.250 1.00 43.23 H new ATOM 0 HD12 LEU A 1 7.749 2.980 2.477 1.00 43.23 H new ATOM 0 HD13 LEU A 1 6.781 1.689 3.228 1.00 43.23 H new ATOM 0 HD21 LEU A 1 6.870 -0.196 0.794 1.00 32.43 H new ATOM 0 HD22 LEU A 1 5.389 0.159 1.714 1.00 32.43 H new ATOM 0 HD23 LEU A 1 5.432 0.432 -0.044 1.00 32.43 H new ATOM 20 N GLY A 2 6.815 4.574 -0.858 1.00 15.00 N ATOM 21 CA GLY A 2 6.983 5.040 -2.222 1.00 0.21 C ATOM 22 C GLY A 2 7.383 3.927 -3.170 1.00 1.02 C ATOM 23 O GLY A 2 6.636 2.968 -3.360 1.00 23.52 O ATOM 0 H GLY A 2 7.582 4.003 -0.502 1.00 15.00 H new ATOM 0 HA2 GLY A 2 6.052 5.489 -2.566 1.00 0.21 H new ATOM 0 HA3 GLY A 2 7.742 5.822 -2.245 1.00 0.21 H new ATOM 27 N GLN A 3 8.564 4.056 -3.767 1.00 34.12 N ATOM 28 CA GLN A 3 9.060 3.053 -4.702 1.00 54.20 C ATOM 29 C GLN A 3 10.553 2.816 -4.504 1.00 20.41 C ATOM 30 O GLN A 3 11.383 3.461 -5.144 1.00 22.53 O ATOM 31 CB GLN A 3 8.787 3.490 -6.143 1.00 23.15 C ATOM 32 CG GLN A 3 7.407 3.100 -6.646 1.00 61.40 C ATOM 33 CD GLN A 3 7.039 3.798 -7.940 1.00 13.41 C ATOM 34 OE1 GLN A 3 7.249 3.264 -9.029 1.00 74.12 O ATOM 35 NE2 GLN A 3 6.486 5.000 -7.827 1.00 54.32 N ATOM 0 H GLN A 3 9.194 4.844 -3.620 1.00 34.12 H new ATOM 0 HA GLN A 3 8.534 2.119 -4.507 1.00 54.20 H new ATOM 0 HB2 GLN A 3 8.898 4.572 -6.213 1.00 23.15 H new ATOM 0 HB3 GLN A 3 9.540 3.050 -6.796 1.00 23.15 H new ATOM 0 HG2 GLN A 3 7.371 2.021 -6.797 1.00 61.40 H new ATOM 0 HG3 GLN A 3 6.665 3.341 -5.884 1.00 61.40 H new ATOM 0 HE21 GLN A 3 6.330 5.405 -6.904 1.00 54.32 H new ATOM 0 HE22 GLN A 3 6.217 5.518 -8.663 1.00 54.32 H new ATOM 44 N GLN A 4 10.886 1.887 -3.614 1.00 24.33 N ATOM 45 CA GLN A 4 12.280 1.566 -3.331 1.00 63.51 C ATOM 46 C GLN A 4 12.448 0.078 -3.040 1.00 31.11 C ATOM 47 O GLN A 4 12.261 -0.367 -1.908 1.00 15.22 O ATOM 48 CB GLN A 4 12.785 2.389 -2.145 1.00 43.54 C ATOM 49 CG GLN A 4 14.298 2.539 -2.109 1.00 13.32 C ATOM 50 CD GLN A 4 14.736 3.955 -1.788 1.00 63.43 C ATOM 51 OE1 GLN A 4 14.864 4.328 -0.622 1.00 0.21 O ATOM 52 NE2 GLN A 4 14.970 4.751 -2.825 1.00 1.23 N ATOM 0 H GLN A 4 10.210 1.344 -3.077 1.00 24.33 H new ATOM 0 HA GLN A 4 12.869 1.814 -4.214 1.00 63.51 H new ATOM 0 HB2 GLN A 4 12.331 3.379 -2.181 1.00 43.54 H new ATOM 0 HB3 GLN A 4 12.453 1.919 -1.219 1.00 43.54 H new ATOM 0 HG2 GLN A 4 14.709 1.858 -1.364 1.00 13.32 H new ATOM 0 HG3 GLN A 4 14.712 2.244 -3.073 1.00 13.32 H new ATOM 0 HE21 GLN A 4 14.851 4.399 -3.775 1.00 1.23 H new ATOM 0 HE22 GLN A 4 15.269 5.714 -2.671 1.00 1.23 H new ATOM 61 N GLN A 5 12.801 -0.685 -4.069 1.00 63.40 N ATOM 62 CA GLN A 5 12.993 -2.123 -3.923 1.00 32.54 C ATOM 63 C GLN A 5 14.074 -2.426 -2.891 1.00 23.42 C ATOM 64 O GLN A 5 14.902 -1.579 -2.556 1.00 41.32 O ATOM 65 CB GLN A 5 13.365 -2.749 -5.268 1.00 21.32 C ATOM 66 CG GLN A 5 12.223 -3.510 -5.922 1.00 52.30 C ATOM 67 CD GLN A 5 11.438 -2.657 -6.900 1.00 4.03 C ATOM 68 OE1 GLN A 5 10.836 -1.652 -6.520 1.00 73.44 O ATOM 69 NE2 GLN A 5 11.442 -3.054 -8.167 1.00 10.41 N ATOM 0 H GLN A 5 12.960 -0.332 -5.013 1.00 63.40 H new ATOM 0 HA GLN A 5 12.054 -2.556 -3.577 1.00 32.54 H new ATOM 0 HB2 GLN A 5 13.701 -1.963 -5.944 1.00 21.32 H new ATOM 0 HB3 GLN A 5 14.206 -3.427 -5.124 1.00 21.32 H new ATOM 0 HG2 GLN A 5 12.623 -4.380 -6.444 1.00 52.30 H new ATOM 0 HG3 GLN A 5 11.550 -3.883 -5.150 1.00 52.30 H new ATOM 0 HE21 GLN A 5 11.955 -3.893 -8.437 1.00 10.41 H new ATOM 0 HE22 GLN A 5 10.932 -2.520 -8.871 1.00 10.41 H new ATOM 78 N PRO A 6 14.069 -3.664 -2.373 1.00 51.31 N ATOM 79 CA PRO A 6 15.043 -4.107 -1.372 1.00 24.03 C ATOM 80 C PRO A 6 16.446 -4.250 -1.952 1.00 24.03 C ATOM 81 O PRO A 6 16.846 -5.334 -2.375 1.00 32.43 O ATOM 82 CB PRO A 6 14.505 -5.471 -0.932 1.00 51.12 C ATOM 83 CG PRO A 6 13.704 -5.954 -2.092 1.00 1.50 C ATOM 84 CD PRO A 6 13.111 -4.725 -2.726 1.00 25.42 C ATOM 0 HA PRO A 6 15.144 -3.390 -0.557 1.00 24.03 H new ATOM 0 HB2 PRO A 6 15.317 -6.160 -0.697 1.00 51.12 H new ATOM 0 HB3 PRO A 6 13.891 -5.384 -0.036 1.00 51.12 H new ATOM 0 HG2 PRO A 6 14.331 -6.495 -2.801 1.00 1.50 H new ATOM 0 HG3 PRO A 6 12.923 -6.642 -1.768 1.00 1.50 H new ATOM 0 HD2 PRO A 6 13.015 -4.837 -3.806 1.00 25.42 H new ATOM 0 HD3 PRO A 6 12.115 -4.513 -2.337 1.00 25.42 H new ATOM 92 N ALA A 7 17.190 -3.149 -1.968 1.00 1.33 N ATOM 93 CA ALA A 7 18.550 -3.153 -2.494 1.00 14.45 C ATOM 94 C ALA A 7 19.360 -1.990 -1.929 1.00 73.35 C ATOM 95 O ALA A 7 19.646 -1.010 -2.617 1.00 53.01 O ATOM 96 CB ALA A 7 18.528 -3.095 -4.014 1.00 14.52 C ATOM 0 H ALA A 7 16.874 -2.243 -1.623 1.00 1.33 H new ATOM 0 HA ALA A 7 19.031 -4.081 -2.184 1.00 14.45 H new ATOM 0 HB1 ALA A 7 19.550 -3.099 -4.393 1.00 14.52 H new ATOM 0 HB2 ALA A 7 17.993 -3.961 -4.403 1.00 14.52 H new ATOM 0 HB3 ALA A 7 18.025 -2.183 -4.336 1.00 14.52 H new ATOM 102 N PRO A 8 19.739 -2.099 -0.647 1.00 73.24 N ATOM 103 CA PRO A 8 20.521 -1.066 0.037 1.00 2.12 C ATOM 104 C PRO A 8 21.953 -0.984 -0.481 1.00 71.12 C ATOM 105 O PRO A 8 22.426 -1.857 -1.209 1.00 20.44 O ATOM 106 CB PRO A 8 20.507 -1.520 1.499 1.00 71.31 C ATOM 107 CG PRO A 8 20.301 -2.994 1.435 1.00 23.42 C ATOM 108 CD PRO A 8 19.433 -3.240 0.232 1.00 1.13 C ATOM 0 HA PRO A 8 20.105 -0.071 -0.119 1.00 2.12 H new ATOM 0 HB2 PRO A 8 21.443 -1.272 2.000 1.00 71.31 H new ATOM 0 HB3 PRO A 8 19.708 -1.032 2.058 1.00 71.31 H new ATOM 0 HG2 PRO A 8 21.253 -3.517 1.343 1.00 23.42 H new ATOM 0 HG3 PRO A 8 19.822 -3.361 2.343 1.00 23.42 H new ATOM 0 HD2 PRO A 8 19.669 -4.191 -0.246 1.00 1.13 H new ATOM 0 HD3 PRO A 8 18.376 -3.271 0.498 1.00 1.13 H new ATOM 116 N PRO A 9 22.661 0.089 -0.099 1.00 40.12 N ATOM 117 CA PRO A 9 24.050 0.310 -0.514 1.00 32.45 C ATOM 118 C PRO A 9 25.012 -0.679 0.136 1.00 43.21 C ATOM 119 O PRO A 9 24.627 -1.445 1.018 1.00 74.40 O ATOM 120 CB PRO A 9 24.341 1.734 -0.034 1.00 22.31 C ATOM 121 CG PRO A 9 23.401 1.951 1.101 1.00 23.24 C ATOM 122 CD PRO A 9 22.161 1.170 0.767 1.00 33.31 C ATOM 0 HA PRO A 9 24.183 0.172 -1.587 1.00 32.45 H new ATOM 0 HB2 PRO A 9 25.378 1.840 0.285 1.00 22.31 H new ATOM 0 HB3 PRO A 9 24.176 2.461 -0.829 1.00 22.31 H new ATOM 0 HG2 PRO A 9 23.837 1.609 2.040 1.00 23.24 H new ATOM 0 HG3 PRO A 9 23.174 3.010 1.223 1.00 23.24 H new ATOM 0 HD2 PRO A 9 21.680 0.777 1.663 1.00 33.31 H new ATOM 0 HD3 PRO A 9 21.423 1.787 0.254 1.00 33.31 H new ATOM 130 N GLN A 10 26.266 -0.654 -0.306 1.00 34.51 N ATOM 131 CA GLN A 10 27.283 -1.549 0.233 1.00 33.43 C ATOM 132 C GLN A 10 28.466 -0.760 0.783 1.00 21.02 C ATOM 133 O GLN A 10 29.064 0.051 0.077 1.00 1.21 O ATOM 134 CB GLN A 10 27.761 -2.522 -0.846 1.00 74.03 C ATOM 135 CG GLN A 10 27.270 -3.946 -0.642 1.00 24.40 C ATOM 136 CD GLN A 10 28.184 -4.975 -1.278 1.00 64.02 C ATOM 137 OE1 GLN A 10 29.320 -5.167 -0.843 1.00 21.03 O ATOM 138 NE2 GLN A 10 27.693 -5.644 -2.315 1.00 12.42 N ATOM 0 H GLN A 10 26.601 -0.024 -1.035 1.00 34.51 H new ATOM 0 HA GLN A 10 26.836 -2.115 1.050 1.00 33.43 H new ATOM 0 HB2 GLN A 10 27.424 -2.166 -1.820 1.00 74.03 H new ATOM 0 HB3 GLN A 10 28.851 -2.522 -0.867 1.00 74.03 H new ATOM 0 HG2 GLN A 10 27.188 -4.149 0.426 1.00 24.40 H new ATOM 0 HG3 GLN A 10 26.269 -4.045 -1.063 1.00 24.40 H new ATOM 0 HE21 GLN A 10 26.746 -5.453 -2.643 1.00 12.42 H new ATOM 0 HE22 GLN A 10 28.263 -6.349 -2.783 1.00 12.42 H new ATOM 147 N GLN A 11 28.798 -1.004 2.047 1.00 15.41 N ATOM 148 CA GLN A 11 29.909 -0.314 2.691 1.00 1.02 C ATOM 149 C GLN A 11 29.755 1.199 2.570 1.00 21.52 C ATOM 150 O GLN A 11 30.516 1.871 1.874 1.00 25.25 O ATOM 151 CB GLN A 11 31.237 -0.754 2.073 1.00 62.40 C ATOM 152 CG GLN A 11 31.853 -1.966 2.754 1.00 42.11 C ATOM 153 CD GLN A 11 32.002 -3.149 1.817 1.00 5.44 C ATOM 154 OE1 GLN A 11 32.537 -3.019 0.716 1.00 72.24 O ATOM 155 NE2 GLN A 11 31.530 -4.311 2.252 1.00 70.14 N ATOM 0 H GLN A 11 28.314 -1.674 2.645 1.00 15.41 H new ATOM 0 HA GLN A 11 29.903 -0.578 3.749 1.00 1.02 H new ATOM 0 HB2 GLN A 11 31.080 -0.981 1.018 1.00 62.40 H new ATOM 0 HB3 GLN A 11 31.942 0.076 2.119 1.00 62.40 H new ATOM 0 HG2 GLN A 11 32.832 -1.696 3.151 1.00 42.11 H new ATOM 0 HG3 GLN A 11 31.233 -2.255 3.603 1.00 42.11 H new ATOM 0 HE21 GLN A 11 31.094 -4.372 3.172 1.00 70.14 H new ATOM 0 HE22 GLN A 11 31.603 -5.143 1.666 1.00 70.14 H new ATOM 164 N PRO A 12 28.746 1.748 3.262 1.00 4.35 N ATOM 165 CA PRO A 12 28.469 3.188 3.249 1.00 72.33 C ATOM 166 C PRO A 12 29.539 3.991 3.980 1.00 54.40 C ATOM 167 O PRO A 12 30.253 3.462 4.832 1.00 71.34 O ATOM 168 CB PRO A 12 27.127 3.297 3.977 1.00 52.13 C ATOM 169 CG PRO A 12 27.073 2.095 4.855 1.00 71.24 C ATOM 170 CD PRO A 12 27.799 1.007 4.113 1.00 44.34 C ATOM 0 HA PRO A 12 28.454 3.591 2.236 1.00 72.33 H new ATOM 0 HB2 PRO A 12 27.067 4.216 4.560 1.00 52.13 H new ATOM 0 HB3 PRO A 12 26.295 3.311 3.273 1.00 52.13 H new ATOM 0 HG2 PRO A 12 27.545 2.293 5.817 1.00 71.24 H new ATOM 0 HG3 PRO A 12 26.042 1.807 5.059 1.00 71.24 H new ATOM 0 HD2 PRO A 12 28.315 0.331 4.795 1.00 44.34 H new ATOM 0 HD3 PRO A 12 27.115 0.400 3.519 1.00 44.34 H new ATOM 178 N TYR A 13 29.644 5.272 3.643 1.00 75.12 N ATOM 179 CA TYR A 13 30.628 6.148 4.266 1.00 10.24 C ATOM 180 C TYR A 13 30.067 6.782 5.536 1.00 72.31 C ATOM 181 O TYR A 13 29.146 7.595 5.480 1.00 2.15 O ATOM 182 CB TYR A 13 31.062 7.240 3.287 1.00 4.24 C ATOM 183 CG TYR A 13 31.936 8.303 3.914 1.00 22.04 C ATOM 184 CD1 TYR A 13 31.715 9.651 3.660 1.00 61.04 C ATOM 185 CD2 TYR A 13 32.983 7.960 4.761 1.00 61.53 C ATOM 186 CE1 TYR A 13 32.511 10.626 4.230 1.00 62.44 C ATOM 187 CE2 TYR A 13 33.783 8.927 5.336 1.00 3.33 C ATOM 188 CZ TYR A 13 33.544 10.259 5.068 1.00 74.24 C ATOM 189 OH TYR A 13 34.339 11.226 5.638 1.00 63.11 O ATOM 0 H TYR A 13 29.059 5.726 2.942 1.00 75.12 H new ATOM 0 HA TYR A 13 31.495 5.545 4.535 1.00 10.24 H new ATOM 0 HB2 TYR A 13 31.601 6.780 2.459 1.00 4.24 H new ATOM 0 HB3 TYR A 13 30.175 7.713 2.866 1.00 4.24 H new ATOM 0 HD1 TYR A 13 30.907 9.942 3.005 1.00 61.04 H new ATOM 0 HD2 TYR A 13 33.174 6.918 4.973 1.00 61.53 H new ATOM 0 HE1 TYR A 13 32.326 11.669 4.021 1.00 62.44 H new ATOM 0 HE2 TYR A 13 34.592 8.642 5.992 1.00 3.33 H new ATOM 0 HH TYR A 13 35.018 10.800 6.202 1.00 63.11 H new TER 199 TYR A 13