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= -0.0529 (180deg=-0.756) USER MOD Single : A 3 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 4 GLN : amide:sc= -0.013 X(o=-0.013,f=-0.17) USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=0.022) USER MOD Single : A 10 GLN : amide:sc= -0.123 X(o=-0.12,f=0) USER MOD Single : A 11 GLN : amide:sc= -0.364 K(o=-0.36,f=1.1) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 10.094 8.487 -3.159 1.00 31.55 N ATOM 2 CA LEU A 1 10.140 7.368 -2.223 1.00 5.10 C ATOM 3 C LEU A 1 10.701 6.119 -2.895 1.00 75.33 C ATOM 4 O LEU A 1 11.079 6.148 -4.065 1.00 63.14 O ATOM 5 CB LEU A 1 8.743 7.081 -1.671 1.00 1.02 C ATOM 6 CG LEU A 1 7.613 7.030 -2.699 1.00 75.20 C ATOM 7 CD1 LEU A 1 6.875 5.702 -2.616 1.00 0.42 C ATOM 8 CD2 LEU A 1 6.650 8.191 -2.492 1.00 64.51 C ATOM 0 H1 LEU A 1 9.306 9.118 -2.908 1.00 31.55 H new ATOM 0 H2 LEU A 1 10.989 9.015 -3.113 1.00 31.55 H new ATOM 0 H3 LEU A 1 9.954 8.126 -4.124 1.00 31.55 H new ATOM 0 HA LEU A 1 10.799 7.642 -1.399 1.00 5.10 H new ATOM 0 HB2 LEU A 1 8.771 6.127 -1.144 1.00 1.02 H new ATOM 0 HB3 LEU A 1 8.502 7.846 -0.933 1.00 1.02 H new ATOM 0 HG LEU A 1 8.049 7.119 -3.694 1.00 75.20 H new ATOM 0 HD11 LEU A 1 6.074 5.684 -3.355 1.00 0.42 H new ATOM 0 HD12 LEU A 1 7.570 4.886 -2.814 1.00 0.42 H new ATOM 0 HD13 LEU A 1 6.451 5.583 -1.619 1.00 0.42 H new ATOM 0 HD21 LEU A 1 5.852 8.138 -3.233 1.00 64.51 H new ATOM 0 HD22 LEU A 1 6.221 8.134 -1.492 1.00 64.51 H new ATOM 0 HD23 LEU A 1 7.187 9.133 -2.603 1.00 64.51 H new ATOM 20 N GLY A 2 10.748 5.021 -2.147 1.00 31.31 N ATOM 21 CA GLY A 2 11.261 3.776 -2.688 1.00 31.30 C ATOM 22 C GLY A 2 11.074 2.610 -1.737 1.00 61.25 C ATOM 23 O GLY A 2 12.044 2.088 -1.187 1.00 53.55 O ATOM 0 H GLY A 2 10.440 4.971 -1.176 1.00 31.31 H new ATOM 0 HA2 GLY A 2 10.757 3.557 -3.629 1.00 31.30 H new ATOM 0 HA3 GLY A 2 12.321 3.891 -2.913 1.00 31.30 H new ATOM 27 N GLN A 3 9.824 2.201 -1.543 1.00 4.41 N ATOM 28 CA GLN A 3 9.514 1.091 -0.650 1.00 4.11 C ATOM 29 C GLN A 3 9.252 -0.186 -1.441 1.00 32.44 C ATOM 30 O GLN A 3 8.163 -0.757 -1.372 1.00 5.34 O ATOM 31 CB GLN A 3 8.299 1.429 0.215 1.00 73.31 C ATOM 32 CG GLN A 3 8.378 2.799 0.867 1.00 0.45 C ATOM 33 CD GLN A 3 7.103 3.173 1.597 1.00 11.03 C ATOM 34 OE1 GLN A 3 6.054 3.364 0.981 1.00 61.52 O ATOM 35 NE2 GLN A 3 7.186 3.280 2.918 1.00 21.22 N ATOM 0 H GLN A 3 9.010 2.621 -1.992 1.00 4.41 H new ATOM 0 HA GLN A 3 10.376 0.925 -0.003 1.00 4.11 H new ATOM 0 HB2 GLN A 3 7.401 1.380 -0.400 1.00 73.31 H new ATOM 0 HB3 GLN A 3 8.195 0.672 0.992 1.00 73.31 H new ATOM 0 HG2 GLN A 3 9.212 2.816 1.569 1.00 0.45 H new ATOM 0 HG3 GLN A 3 8.588 3.549 0.104 1.00 0.45 H new ATOM 0 HE21 GLN A 3 8.076 3.113 3.388 1.00 21.22 H new ATOM 0 HE22 GLN A 3 6.360 3.529 3.462 1.00 21.22 H new ATOM 44 N GLN A 4 10.256 -0.629 -2.191 1.00 14.02 N ATOM 45 CA GLN A 4 10.132 -1.839 -2.995 1.00 53.33 C ATOM 46 C GLN A 4 11.494 -2.486 -3.218 1.00 24.40 C ATOM 47 O GLN A 4 12.379 -1.894 -3.835 1.00 62.44 O ATOM 48 CB GLN A 4 9.481 -1.517 -4.342 1.00 13.14 C ATOM 49 CG GLN A 4 8.332 -2.446 -4.700 1.00 24.42 C ATOM 50 CD GLN A 4 8.264 -2.745 -6.185 1.00 4.34 C ATOM 51 OE1 GLN A 4 9.247 -3.176 -6.788 1.00 41.25 O ATOM 52 NE2 GLN A 4 7.101 -2.516 -6.782 1.00 34.51 N ATOM 0 H GLN A 4 11.164 -0.168 -2.259 1.00 14.02 H new ATOM 0 HA GLN A 4 9.500 -2.542 -2.452 1.00 53.33 H new ATOM 0 HB2 GLN A 4 9.115 -0.490 -4.323 1.00 13.14 H new ATOM 0 HB3 GLN A 4 10.238 -1.571 -5.124 1.00 13.14 H new ATOM 0 HG2 GLN A 4 8.441 -3.381 -4.150 1.00 24.42 H new ATOM 0 HG3 GLN A 4 7.392 -1.995 -4.381 1.00 24.42 H new ATOM 0 HE21 GLN A 4 6.313 -2.158 -6.243 1.00 34.51 H new ATOM 0 HE22 GLN A 4 6.996 -2.698 -7.780 1.00 34.51 H new ATOM 61 N GLN A 5 11.655 -3.704 -2.711 1.00 23.33 N ATOM 62 CA GLN A 5 12.911 -4.431 -2.854 1.00 22.11 C ATOM 63 C GLN A 5 14.082 -3.601 -2.339 1.00 44.34 C ATOM 64 O GLN A 5 14.892 -3.082 -3.108 1.00 41.31 O ATOM 65 CB GLN A 5 13.142 -4.808 -4.318 1.00 65.51 C ATOM 66 CG GLN A 5 14.327 -5.739 -4.527 1.00 15.40 C ATOM 67 CD GLN A 5 15.091 -5.434 -5.800 1.00 51.51 C ATOM 68 OE1 GLN A 5 15.767 -4.409 -5.902 1.00 21.44 O ATOM 69 NE2 GLN A 5 14.988 -6.323 -6.781 1.00 33.25 N ATOM 0 H GLN A 5 10.932 -4.208 -2.198 1.00 23.33 H new ATOM 0 HA GLN A 5 12.845 -5.341 -2.258 1.00 22.11 H new ATOM 0 HB2 GLN A 5 12.243 -5.285 -4.708 1.00 65.51 H new ATOM 0 HB3 GLN A 5 13.298 -3.899 -4.898 1.00 65.51 H new ATOM 0 HG2 GLN A 5 15.002 -5.659 -3.675 1.00 15.40 H new ATOM 0 HG3 GLN A 5 13.973 -6.770 -4.558 1.00 15.40 H new ATOM 0 HE21 GLN A 5 14.417 -7.159 -6.654 1.00 33.25 H new ATOM 0 HE22 GLN A 5 15.480 -6.170 -7.661 1.00 33.25 H new ATOM 78 N PRO A 6 14.176 -3.470 -1.008 1.00 23.32 N ATOM 79 CA PRO A 6 15.245 -2.704 -0.361 1.00 3.22 C ATOM 80 C PRO A 6 16.604 -3.383 -0.488 1.00 65.14 C ATOM 81 O PRO A 6 16.802 -4.494 0.002 1.00 30.30 O ATOM 82 CB PRO A 6 14.808 -2.653 1.105 1.00 22.43 C ATOM 83 CG PRO A 6 13.944 -3.854 1.284 1.00 2.35 C ATOM 84 CD PRO A 6 13.246 -4.062 -0.031 1.00 43.31 C ATOM 0 HA PRO A 6 15.375 -1.722 -0.816 1.00 3.22 H new ATOM 0 HB2 PRO A 6 15.667 -2.680 1.775 1.00 22.43 H new ATOM 0 HB3 PRO A 6 14.261 -1.736 1.324 1.00 22.43 H new ATOM 0 HG2 PRO A 6 14.540 -4.727 1.552 1.00 2.35 H new ATOM 0 HG3 PRO A 6 13.224 -3.700 2.088 1.00 2.35 H new ATOM 0 HD2 PRO A 6 13.072 -5.119 -0.231 1.00 43.31 H new ATOM 0 HD3 PRO A 6 12.274 -3.570 -0.052 1.00 43.31 H new ATOM 92 N ALA A 7 17.539 -2.708 -1.150 1.00 14.42 N ATOM 93 CA ALA A 7 18.880 -3.245 -1.339 1.00 61.43 C ATOM 94 C ALA A 7 19.852 -2.155 -1.776 1.00 2.41 C ATOM 95 O ALA A 7 20.343 -2.143 -2.905 1.00 2.21 O ATOM 96 CB ALA A 7 18.857 -4.374 -2.360 1.00 0.14 C ATOM 0 H ALA A 7 17.391 -1.788 -1.564 1.00 14.42 H new ATOM 0 HA ALA A 7 19.224 -3.640 -0.383 1.00 61.43 H new ATOM 0 HB1 ALA A 7 19.865 -4.766 -2.492 1.00 0.14 H new ATOM 0 HB2 ALA A 7 18.201 -5.170 -2.007 1.00 0.14 H new ATOM 0 HB3 ALA A 7 18.488 -3.995 -3.313 1.00 0.14 H new ATOM 102 N PRO A 8 20.138 -1.215 -0.862 1.00 55.14 N ATOM 103 CA PRO A 8 21.053 -0.102 -1.131 1.00 22.11 C ATOM 104 C PRO A 8 22.502 -0.561 -1.255 1.00 42.30 C ATOM 105 O PRO A 8 22.851 -1.693 -0.919 1.00 42.33 O ATOM 106 CB PRO A 8 20.881 0.802 0.092 1.00 23.24 C ATOM 107 CG PRO A 8 20.422 -0.111 1.176 1.00 34.03 C ATOM 108 CD PRO A 8 19.589 -1.167 0.503 1.00 14.41 C ATOM 0 HA PRO A 8 20.829 0.391 -2.077 1.00 22.11 H new ATOM 0 HB2 PRO A 8 21.818 1.292 0.357 1.00 23.24 H new ATOM 0 HB3 PRO A 8 20.152 1.590 -0.097 1.00 23.24 H new ATOM 0 HG2 PRO A 8 21.270 -0.556 1.697 1.00 34.03 H new ATOM 0 HG3 PRO A 8 19.839 0.430 1.921 1.00 34.03 H new ATOM 0 HD2 PRO A 8 19.678 -2.130 1.006 1.00 14.41 H new ATOM 0 HD3 PRO A 8 18.531 -0.904 0.502 1.00 14.41 H new ATOM 116 N PRO A 9 23.368 0.337 -1.748 1.00 52.41 N ATOM 117 CA PRO A 9 24.794 0.047 -1.927 1.00 14.33 C ATOM 118 C PRO A 9 25.530 -0.079 -0.598 1.00 4.14 C ATOM 119 O PRO A 9 25.622 0.883 0.164 1.00 5.04 O ATOM 120 CB PRO A 9 25.307 1.259 -2.710 1.00 34.55 C ATOM 121 CG PRO A 9 24.361 2.358 -2.368 1.00 43.24 C ATOM 122 CD PRO A 9 23.021 1.705 -2.169 1.00 5.43 C ATOM 0 HA PRO A 9 24.956 -0.904 -2.433 1.00 14.33 H new ATOM 0 HB2 PRO A 9 26.328 1.512 -2.424 1.00 34.55 H new ATOM 0 HB3 PRO A 9 25.316 1.063 -3.782 1.00 34.55 H new ATOM 0 HG2 PRO A 9 24.679 2.879 -1.465 1.00 43.24 H new ATOM 0 HG3 PRO A 9 24.319 3.099 -3.166 1.00 43.24 H new ATOM 0 HD2 PRO A 9 22.431 2.221 -1.412 1.00 5.43 H new ATOM 0 HD3 PRO A 9 22.433 1.706 -3.087 1.00 5.43 H new ATOM 130 N GLN A 10 26.053 -1.270 -0.327 1.00 23.50 N ATOM 131 CA GLN A 10 26.782 -1.521 0.911 1.00 71.11 C ATOM 132 C GLN A 10 28.203 -0.973 0.827 1.00 73.21 C ATOM 133 O GLN A 10 29.072 -1.573 0.196 1.00 63.21 O ATOM 134 CB GLN A 10 26.818 -3.020 1.212 1.00 72.53 C ATOM 135 CG GLN A 10 25.660 -3.496 2.075 1.00 41.24 C ATOM 136 CD GLN A 10 25.879 -4.890 2.628 1.00 33.10 C ATOM 137 OE1 GLN A 10 25.065 -5.790 2.415 1.00 0.45 O ATOM 138 NE2 GLN A 10 26.982 -5.077 3.343 1.00 61.32 N ATOM 0 H GLN A 10 25.986 -2.077 -0.948 1.00 23.50 H new ATOM 0 HA GLN A 10 26.261 -1.008 1.720 1.00 71.11 H new ATOM 0 HB2 GLN A 10 26.810 -3.571 0.272 1.00 72.53 H new ATOM 0 HB3 GLN A 10 27.756 -3.259 1.713 1.00 72.53 H new ATOM 0 HG2 GLN A 10 25.518 -2.800 2.901 1.00 41.24 H new ATOM 0 HG3 GLN A 10 24.743 -3.483 1.486 1.00 41.24 H new ATOM 0 HE21 GLN A 10 27.629 -4.303 3.494 1.00 61.32 H new ATOM 0 HE22 GLN A 10 27.182 -5.995 3.741 1.00 61.32 H new ATOM 147 N GLN A 11 28.430 0.170 1.467 1.00 73.54 N ATOM 148 CA GLN A 11 29.745 0.798 1.463 1.00 43.35 C ATOM 149 C GLN A 11 29.878 1.791 2.613 1.00 31.41 C ATOM 150 O GLN A 11 28.890 2.254 3.183 1.00 74.42 O ATOM 151 CB GLN A 11 29.990 1.509 0.130 1.00 23.51 C ATOM 152 CG GLN A 11 30.848 0.709 -0.837 1.00 72.51 C ATOM 153 CD GLN A 11 30.118 0.372 -2.123 1.00 5.22 C ATOM 154 OE1 GLN A 11 29.444 -0.654 -2.217 1.00 53.53 O ATOM 155 NE2 GLN A 11 30.250 1.237 -3.122 1.00 61.20 N ATOM 0 H GLN A 11 27.721 0.679 1.994 1.00 73.54 H new ATOM 0 HA GLN A 11 30.493 0.016 1.593 1.00 43.35 H new ATOM 0 HB2 GLN A 11 29.030 1.723 -0.340 1.00 23.51 H new ATOM 0 HB3 GLN A 11 30.471 2.468 0.322 1.00 23.51 H new ATOM 0 HG2 GLN A 11 31.748 1.276 -1.073 1.00 72.51 H new ATOM 0 HG3 GLN A 11 31.170 -0.214 -0.354 1.00 72.51 H new ATOM 0 HE21 GLN A 11 30.819 2.075 -2.999 1.00 61.20 H new ATOM 0 HE22 GLN A 11 29.783 1.064 -4.012 1.00 61.20 H new ATOM 164 N PRO A 12 31.128 2.126 2.965 1.00 61.21 N ATOM 165 CA PRO A 12 31.420 3.067 4.051 1.00 74.35 C ATOM 166 C PRO A 12 31.030 4.498 3.697 1.00 4.13 C ATOM 167 O PRO A 12 30.711 4.799 2.547 1.00 62.12 O ATOM 168 CB PRO A 12 32.936 2.952 4.222 1.00 64.32 C ATOM 169 CG PRO A 12 33.434 2.493 2.895 1.00 72.43 C ATOM 170 CD PRO A 12 32.353 1.613 2.329 1.00 24.34 C ATOM 0 HA PRO A 12 30.857 2.834 4.955 1.00 74.35 H new ATOM 0 HB2 PRO A 12 33.377 3.909 4.500 1.00 64.32 H new ATOM 0 HB3 PRO A 12 33.193 2.242 5.008 1.00 64.32 H new ATOM 0 HG2 PRO A 12 33.632 3.340 2.238 1.00 72.43 H new ATOM 0 HG3 PRO A 12 34.370 1.944 2.998 1.00 72.43 H new ATOM 0 HD2 PRO A 12 32.303 1.686 1.243 1.00 24.34 H new ATOM 0 HD3 PRO A 12 32.522 0.563 2.570 1.00 24.34 H new ATOM 178 N TYR A 13 31.059 5.377 4.693 1.00 65.11 N ATOM 179 CA TYR A 13 30.708 6.777 4.487 1.00 33.22 C ATOM 180 C TYR A 13 31.813 7.697 4.997 1.00 33.11 C ATOM 181 O TYR A 13 32.865 7.823 4.374 1.00 64.01 O ATOM 182 CB TYR A 13 29.391 7.103 5.194 1.00 72.30 C ATOM 183 CG TYR A 13 28.170 6.886 4.329 1.00 33.22 C ATOM 184 CD1 TYR A 13 27.192 5.968 4.692 1.00 72.52 C ATOM 185 CD2 TYR A 13 27.994 7.598 3.149 1.00 0.13 C ATOM 186 CE1 TYR A 13 26.075 5.765 3.905 1.00 53.44 C ATOM 187 CE2 TYR A 13 26.879 7.404 2.357 1.00 64.43 C ATOM 188 CZ TYR A 13 25.923 6.486 2.738 1.00 12.14 C ATOM 189 OH TYR A 13 24.812 6.288 1.951 1.00 52.42 O ATOM 0 H TYR A 13 31.322 5.145 5.651 1.00 65.11 H new ATOM 0 HA TYR A 13 30.589 6.942 3.416 1.00 33.22 H new ATOM 0 HB2 TYR A 13 29.306 6.486 6.089 1.00 72.30 H new ATOM 0 HB3 TYR A 13 29.413 8.142 5.524 1.00 72.30 H new ATOM 0 HD1 TYR A 13 27.307 5.403 5.605 1.00 72.52 H new ATOM 0 HD2 TYR A 13 28.742 8.316 2.846 1.00 0.13 H new ATOM 0 HE1 TYR A 13 25.325 5.046 4.201 1.00 53.44 H new ATOM 0 HE2 TYR A 13 26.757 7.968 1.444 1.00 64.43 H new ATOM 0 HH TYR A 13 24.858 6.874 1.167 1.00 52.42 H new TER 199 TYR A 13