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 Set 1.1: A 1 LEU N :NH3+ -157:sc= -0.0106 (180deg=0) USER MOD Set 1.2: A 5 GLN : amide:sc= 0 X(o=-0.011,f=0.33) USER MOD Single : A 3 GLN : amide:sc= 0 K(o=0,f=-0.62) USER MOD Single : A 4 GLN : amide:sc= 0 X(o=0,f=-0.061) 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) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 6.941 -2.126 1.913 1.00 64.31 N ATOM 2 CA LEU A 1 6.045 -3.187 2.359 1.00 73.25 C ATOM 3 C LEU A 1 5.848 -4.230 1.263 1.00 63.10 C ATOM 4 O LEU A 1 5.485 -3.900 0.135 1.00 42.40 O ATOM 5 CB LEU A 1 4.693 -2.601 2.768 1.00 13.44 C ATOM 6 CG LEU A 1 4.238 -2.896 4.198 1.00 24.22 C ATOM 7 CD1 LEU A 1 4.895 -1.935 5.176 1.00 3.25 C ATOM 8 CD2 LEU A 1 2.723 -2.814 4.304 1.00 74.52 C ATOM 0 H1 LEU A 1 7.367 -1.661 2.740 1.00 64.31 H new ATOM 0 H2 LEU A 1 7.692 -2.532 1.319 1.00 64.31 H new ATOM 0 H3 LEU A 1 6.404 -1.427 1.362 1.00 64.31 H new ATOM 0 HA LEU A 1 6.500 -3.674 3.222 1.00 73.25 H new ATOM 0 HB2 LEU A 1 4.734 -1.520 2.637 1.00 13.44 H new ATOM 0 HB3 LEU A 1 3.934 -2.977 2.082 1.00 13.44 H new ATOM 0 HG LEU A 1 4.545 -3.910 4.454 1.00 24.22 H new ATOM 0 HD11 LEU A 1 4.559 -2.160 6.188 1.00 3.25 H new ATOM 0 HD12 LEU A 1 5.978 -2.043 5.120 1.00 3.25 H new ATOM 0 HD13 LEU A 1 4.619 -0.912 4.921 1.00 3.25 H new ATOM 0 HD21 LEU A 1 2.418 -3.027 5.329 1.00 74.52 H new ATOM 0 HD22 LEU A 1 2.393 -1.813 4.028 1.00 74.52 H new ATOM 0 HD23 LEU A 1 2.271 -3.544 3.632 1.00 74.52 H new ATOM 20 N GLY A 2 6.089 -5.492 1.604 1.00 20.55 N ATOM 21 CA GLY A 2 5.931 -6.565 0.640 1.00 43.04 C ATOM 22 C GLY A 2 5.703 -7.910 1.300 1.00 31.11 C ATOM 23 O GLY A 2 6.634 -8.700 1.452 1.00 45.34 O ATOM 0 H GLY A 2 6.391 -5.791 2.531 1.00 20.55 H new ATOM 0 HA2 GLY A 2 5.090 -6.339 -0.016 1.00 43.04 H new ATOM 0 HA3 GLY A 2 6.820 -6.618 0.012 1.00 43.04 H new ATOM 27 N GLN A 3 4.461 -8.170 1.695 1.00 32.23 N ATOM 28 CA GLN A 3 4.114 -9.428 2.346 1.00 64.54 C ATOM 29 C GLN A 3 4.874 -9.590 3.658 1.00 30.12 C ATOM 30 O GLN A 3 5.764 -10.432 3.771 1.00 60.53 O ATOM 31 CB GLN A 3 4.418 -10.607 1.418 1.00 2.45 C ATOM 32 CG GLN A 3 3.211 -11.087 0.630 1.00 34.40 C ATOM 33 CD GLN A 3 3.571 -12.126 -0.414 1.00 30.34 C ATOM 34 OE1 GLN A 3 4.616 -12.772 -0.328 1.00 74.51 O ATOM 35 NE2 GLN A 3 2.706 -12.293 -1.407 1.00 53.30 N ATOM 0 H GLN A 3 3.678 -7.527 1.576 1.00 32.23 H new ATOM 0 HA GLN A 3 3.046 -9.412 2.565 1.00 64.54 H new ATOM 0 HB2 GLN A 3 5.204 -10.317 0.721 1.00 2.45 H new ATOM 0 HB3 GLN A 3 4.807 -11.435 2.011 1.00 2.45 H new ATOM 0 HG2 GLN A 3 2.477 -11.507 1.317 1.00 34.40 H new ATOM 0 HG3 GLN A 3 2.739 -10.235 0.141 1.00 34.40 H new ATOM 0 HE21 GLN A 3 1.852 -11.736 -1.439 1.00 53.30 H new ATOM 0 HE22 GLN A 3 2.895 -12.978 -2.138 1.00 53.30 H new ATOM 44 N GLN A 4 4.516 -8.777 4.647 1.00 23.31 N ATOM 45 CA GLN A 4 5.166 -8.830 5.952 1.00 73.25 C ATOM 46 C GLN A 4 6.682 -8.743 5.809 1.00 74.42 C ATOM 47 O GLN A 4 7.385 -9.743 5.952 1.00 5.31 O ATOM 48 CB GLN A 4 4.783 -10.118 6.683 1.00 23.02 C ATOM 49 CG GLN A 4 5.442 -10.262 8.045 1.00 23.35 C ATOM 50 CD GLN A 4 4.666 -11.173 8.976 1.00 73.11 C ATOM 51 OE1 GLN A 4 4.154 -12.213 8.561 1.00 74.13 O ATOM 52 NE2 GLN A 4 4.574 -10.786 10.243 1.00 62.50 N ATOM 0 H GLN A 4 3.780 -8.075 4.570 1.00 23.31 H new ATOM 0 HA GLN A 4 4.825 -7.974 6.535 1.00 73.25 H new ATOM 0 HB2 GLN A 4 3.701 -10.148 6.807 1.00 23.02 H new ATOM 0 HB3 GLN A 4 5.056 -10.973 6.064 1.00 23.02 H new ATOM 0 HG2 GLN A 4 6.451 -10.654 7.917 1.00 23.35 H new ATOM 0 HG3 GLN A 4 5.539 -9.278 8.503 1.00 23.35 H new ATOM 0 HE21 GLN A 4 5.014 -9.916 10.544 1.00 62.50 H new ATOM 0 HE22 GLN A 4 4.063 -11.358 10.915 1.00 62.50 H new ATOM 61 N GLN A 5 7.177 -7.543 5.526 1.00 54.14 N ATOM 62 CA GLN A 5 8.609 -7.327 5.363 1.00 44.05 C ATOM 63 C GLN A 5 9.385 -7.904 6.542 1.00 34.13 C ATOM 64 O GLN A 5 10.405 -8.569 6.362 1.00 54.51 O ATOM 65 CB GLN A 5 8.909 -5.833 5.222 1.00 73.51 C ATOM 66 CG GLN A 5 9.757 -5.495 4.007 1.00 53.34 C ATOM 67 CD GLN A 5 9.986 -4.004 3.852 1.00 75.23 C ATOM 68 OE1 GLN A 5 10.484 -3.343 4.763 1.00 11.11 O ATOM 69 NE2 GLN A 5 9.622 -3.466 2.693 1.00 31.34 N ATOM 0 H GLN A 5 6.607 -6.706 5.405 1.00 54.14 H new ATOM 0 HA GLN A 5 8.927 -7.841 4.456 1.00 44.05 H new ATOM 0 HB2 GLN A 5 7.968 -5.286 5.162 1.00 73.51 H new ATOM 0 HB3 GLN A 5 9.421 -5.487 6.120 1.00 73.51 H new ATOM 0 HG2 GLN A 5 10.719 -6.000 4.088 1.00 53.34 H new ATOM 0 HG3 GLN A 5 9.270 -5.879 3.111 1.00 53.34 H new ATOM 0 HE21 GLN A 5 9.213 -4.052 1.965 1.00 31.34 H new ATOM 0 HE22 GLN A 5 9.752 -2.467 2.531 1.00 31.34 H new ATOM 78 N ALA A 6 8.894 -7.645 7.750 1.00 71.30 N ATOM 79 CA ALA A 6 9.540 -8.140 8.959 1.00 33.52 C ATOM 80 C ALA A 6 10.931 -7.539 9.124 1.00 1.33 C ATOM 81 O ALA A 6 11.939 -8.212 8.911 1.00 62.51 O ATOM 82 CB ALA A 6 9.620 -9.660 8.931 1.00 54.44 C ATOM 0 H ALA A 6 8.051 -7.095 7.917 1.00 71.30 H new ATOM 0 HA ALA A 6 8.937 -7.834 9.814 1.00 33.52 H new ATOM 0 HB1 ALA A 6 10.105 -10.016 9.840 1.00 54.44 H new ATOM 0 HB2 ALA A 6 8.614 -10.076 8.869 1.00 54.44 H new ATOM 0 HB3 ALA A 6 10.198 -9.978 8.063 1.00 54.44 H new ATOM 88 N PHE A 7 10.979 -6.266 9.505 1.00 60.33 N ATOM 89 CA PHE A 7 12.247 -5.573 9.697 1.00 45.04 C ATOM 90 C PHE A 7 13.008 -6.150 10.887 1.00 11.12 C ATOM 91 O PHE A 7 14.135 -6.630 10.763 1.00 73.12 O ATOM 92 CB PHE A 7 12.008 -4.076 9.907 1.00 63.35 C ATOM 93 CG PHE A 7 12.743 -3.208 8.925 1.00 22.54 C ATOM 94 CD1 PHE A 7 12.320 -3.116 7.609 1.00 11.03 C ATOM 95 CD2 PHE A 7 13.858 -2.486 9.319 1.00 12.41 C ATOM 96 CE1 PHE A 7 12.994 -2.318 6.704 1.00 53.11 C ATOM 97 CE2 PHE A 7 14.535 -1.686 8.418 1.00 3.44 C ATOM 98 CZ PHE A 7 14.104 -1.603 7.109 1.00 55.30 C ATOM 0 H PHE A 7 10.154 -5.694 9.687 1.00 60.33 H new ATOM 0 HA PHE A 7 12.849 -5.715 8.800 1.00 45.04 H new ATOM 0 HB2 PHE A 7 10.940 -3.873 9.831 1.00 63.35 H new ATOM 0 HB3 PHE A 7 12.313 -3.806 10.918 1.00 63.35 H new ATOM 0 HD1 PHE A 7 11.454 -3.674 7.287 1.00 11.03 H new ATOM 0 HD2 PHE A 7 14.202 -2.549 10.341 1.00 12.41 H new ATOM 0 HE1 PHE A 7 12.653 -2.254 5.681 1.00 53.11 H new ATOM 0 HE2 PHE A 7 15.401 -1.126 8.738 1.00 3.44 H new ATOM 0 HZ PHE A 7 14.634 -0.980 6.403 1.00 55.30 H new ATOM 108 N PRO A 8 12.378 -6.102 12.070 1.00 1.44 N ATOM 109 CA PRO A 8 12.976 -6.615 13.307 1.00 52.52 C ATOM 110 C PRO A 8 13.079 -8.136 13.313 1.00 0.21 C ATOM 111 O PRO A 8 12.497 -8.825 12.475 1.00 33.14 O ATOM 112 CB PRO A 8 12.007 -6.140 14.393 1.00 50.33 C ATOM 113 CG PRO A 8 10.702 -5.980 13.692 1.00 32.14 C ATOM 114 CD PRO A 8 11.034 -5.543 12.292 1.00 33.24 C ATOM 0 HA PRO A 8 13.998 -6.260 13.444 1.00 52.52 H new ATOM 0 HB2 PRO A 8 11.935 -6.865 15.204 1.00 50.33 H new ATOM 0 HB3 PRO A 8 12.337 -5.200 14.835 1.00 50.33 H new ATOM 0 HG2 PRO A 8 10.145 -6.917 13.686 1.00 32.14 H new ATOM 0 HG3 PRO A 8 10.078 -5.241 14.194 1.00 32.14 H new ATOM 0 HD2 PRO A 8 10.314 -5.928 11.570 1.00 33.24 H new ATOM 0 HD3 PRO A 8 11.030 -4.457 12.198 1.00 33.24 H new ATOM 122 N PRO A 9 13.837 -8.674 14.280 1.00 72.40 N ATOM 123 CA PRO A 9 14.033 -10.120 14.419 1.00 60.41 C ATOM 124 C PRO A 9 12.767 -10.836 14.878 1.00 51.25 C ATOM 125 O PRO A 9 12.368 -10.727 16.036 1.00 33.15 O ATOM 126 CB PRO A 9 15.125 -10.229 15.486 1.00 20.31 C ATOM 127 CG PRO A 9 15.005 -8.974 16.280 1.00 22.40 C ATOM 128 CD PRO A 9 14.560 -7.913 15.312 1.00 20.03 C ATOM 0 HA PRO A 9 14.296 -10.588 13.470 1.00 60.41 H new ATOM 0 HB2 PRO A 9 14.980 -11.109 16.112 1.00 20.31 H new ATOM 0 HB3 PRO A 9 16.113 -10.319 15.034 1.00 20.31 H new ATOM 0 HG2 PRO A 9 14.284 -9.091 17.089 1.00 22.40 H new ATOM 0 HG3 PRO A 9 15.958 -8.709 16.738 1.00 22.40 H new ATOM 0 HD2 PRO A 9 13.917 -7.176 15.792 1.00 20.03 H new ATOM 0 HD3 PRO A 9 15.408 -7.371 14.892 1.00 20.03 H new ATOM 136 N GLN A 10 12.141 -11.567 13.961 1.00 52.11 N ATOM 137 CA GLN A 10 10.919 -12.300 14.273 1.00 44.32 C ATOM 138 C GLN A 10 10.416 -13.063 13.052 1.00 11.11 C ATOM 139 O GLN A 10 9.630 -12.540 12.263 1.00 52.30 O ATOM 140 CB GLN A 10 9.837 -11.341 14.771 1.00 3.55 C ATOM 141 CG GLN A 10 8.460 -11.976 14.871 1.00 52.13 C ATOM 142 CD GLN A 10 7.603 -11.347 15.952 1.00 43.33 C ATOM 143 OE1 GLN A 10 7.336 -11.962 16.984 1.00 13.43 O ATOM 144 NE2 GLN A 10 7.168 -10.114 15.720 1.00 40.24 N ATOM 0 H GLN A 10 12.459 -11.668 12.997 1.00 52.11 H new ATOM 0 HA GLN A 10 11.147 -13.019 15.060 1.00 44.32 H new ATOM 0 HB2 GLN A 10 10.124 -10.960 15.751 1.00 3.55 H new ATOM 0 HB3 GLN A 10 9.785 -10.485 14.099 1.00 3.55 H new ATOM 0 HG2 GLN A 10 7.952 -11.885 13.911 1.00 52.13 H new ATOM 0 HG3 GLN A 10 8.569 -13.041 15.074 1.00 52.13 H new ATOM 0 HE21 GLN A 10 7.414 -9.642 14.850 1.00 40.24 H new ATOM 0 HE22 GLN A 10 6.588 -9.639 16.412 1.00 40.24 H new ATOM 153 N GLN A 11 10.875 -14.302 12.904 1.00 15.51 N ATOM 154 CA GLN A 11 10.471 -15.136 11.778 1.00 13.34 C ATOM 155 C GLN A 11 8.951 -15.191 11.659 1.00 3.31 C ATOM 156 O GLN A 11 8.219 -14.901 12.605 1.00 0.44 O ATOM 157 CB GLN A 11 11.033 -16.549 11.936 1.00 23.43 C ATOM 158 CG GLN A 11 12.224 -16.835 11.035 1.00 12.41 C ATOM 159 CD GLN A 11 12.347 -18.303 10.679 1.00 44.12 C ATOM 160 OE1 GLN A 11 12.092 -18.701 9.542 1.00 61.31 O ATOM 161 NE2 GLN A 11 12.741 -19.117 11.651 1.00 60.30 N ATOM 0 H GLN A 11 11.526 -14.750 13.549 1.00 15.51 H new ATOM 0 HA GLN A 11 10.873 -14.692 10.867 1.00 13.34 H new ATOM 0 HB2 GLN A 11 11.329 -16.699 12.974 1.00 23.43 H new ATOM 0 HB3 GLN A 11 10.245 -17.271 11.722 1.00 23.43 H new ATOM 0 HG2 GLN A 11 12.131 -16.250 10.120 1.00 12.41 H new ATOM 0 HG3 GLN A 11 13.137 -16.508 11.532 1.00 12.41 H new ATOM 0 HE21 GLN A 11 12.942 -18.744 12.579 1.00 60.30 H new ATOM 0 HE22 GLN A 11 12.843 -20.116 11.470 1.00 60.30 H new ATOM 170 N PRO A 12 8.464 -15.571 10.469 1.00 61.23 N ATOM 171 CA PRO A 12 7.027 -15.673 10.198 1.00 61.35 C ATOM 172 C PRO A 12 6.377 -16.833 10.944 1.00 22.13 C ATOM 173 O PRO A 12 7.056 -17.766 11.373 1.00 22.24 O ATOM 174 CB PRO A 12 6.967 -15.910 8.686 1.00 3.34 C ATOM 175 CG PRO A 12 8.278 -16.532 8.348 1.00 33.42 C ATOM 176 CD PRO A 12 9.279 -15.932 9.296 1.00 14.31 C ATOM 0 HA PRO A 12 6.487 -14.785 10.527 1.00 61.35 H new ATOM 0 HB2 PRO A 12 6.138 -16.566 8.421 1.00 3.34 H new ATOM 0 HB3 PRO A 12 6.821 -14.976 8.144 1.00 3.34 H new ATOM 0 HG2 PRO A 12 8.236 -17.615 8.460 1.00 33.42 H new ATOM 0 HG3 PRO A 12 8.551 -16.329 7.313 1.00 33.42 H new ATOM 0 HD2 PRO A 12 10.063 -16.643 9.555 1.00 14.31 H new ATOM 0 HD3 PRO A 12 9.769 -15.060 8.864 1.00 14.31 H new ATOM 184 N TYR A 13 5.059 -16.769 11.096 1.00 41.53 N ATOM 185 CA TYR A 13 4.318 -17.813 11.793 1.00 52.14 C ATOM 186 C TYR A 13 3.022 -18.144 11.058 1.00 63.20 C ATOM 187 O TYR A 13 2.462 -17.303 10.358 1.00 13.51 O ATOM 188 CB TYR A 13 4.007 -17.377 13.226 1.00 64.43 C ATOM 189 CG TYR A 13 3.489 -18.497 14.100 1.00 42.10 C ATOM 190 CD1 TYR A 13 2.145 -18.570 14.444 1.00 20.33 C ATOM 191 CD2 TYR A 13 4.344 -19.480 14.583 1.00 74.55 C ATOM 192 CE1 TYR A 13 1.667 -19.591 15.243 1.00 1.14 C ATOM 193 CE2 TYR A 13 3.874 -20.505 15.381 1.00 62.51 C ATOM 194 CZ TYR A 13 2.535 -20.556 15.709 1.00 64.23 C ATOM 195 OH TYR A 13 2.064 -21.575 16.505 1.00 42.11 O ATOM 0 H TYR A 13 4.482 -16.005 10.746 1.00 41.53 H new ATOM 0 HA TYR A 13 4.939 -18.708 11.819 1.00 52.14 H new ATOM 0 HB2 TYR A 13 4.910 -16.964 13.676 1.00 64.43 H new ATOM 0 HB3 TYR A 13 3.269 -16.576 13.201 1.00 64.43 H new ATOM 0 HD1 TYR A 13 1.462 -17.816 14.081 1.00 20.33 H new ATOM 0 HD2 TYR A 13 5.393 -19.442 14.330 1.00 74.55 H new ATOM 0 HE1 TYR A 13 0.619 -19.633 15.501 1.00 1.14 H new ATOM 0 HE2 TYR A 13 4.551 -21.263 15.746 1.00 62.51 H new ATOM 0 HH TYR A 13 2.804 -22.170 16.746 1.00 42.11 H new TER 205 TYR A 13