USER MOD reduce.3.24.130724 H: found=0, std=0, add=98, rem=0, adj=3 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+ 153:sc= -0.121 (180deg=-0.549) USER MOD Single : A 3 GLN : amide:sc= -0.659 K(o=-0.66,f=-1.3) USER MOD Single : A 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 5 GLN : amide:sc= -0.0381 K(o=-0.038,f=-1.4) USER MOD Single : A 10 GLN :FLIP amide:sc= 0.718 F(o=0,f=0.72) 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 4.833 1.997 2.255 1.00 71.42 N ATOM 2 CA LEU A 1 5.535 1.212 1.245 1.00 33.20 C ATOM 3 C LEU A 1 4.812 1.279 -0.096 1.00 73.13 C ATOM 4 O LEU A 1 3.819 1.990 -0.243 1.00 52.40 O ATOM 5 CB LEU A 1 5.659 -0.244 1.698 1.00 44.01 C ATOM 6 CG LEU A 1 4.355 -1.039 1.769 1.00 10.21 C ATOM 7 CD1 LEU A 1 4.586 -2.482 1.350 1.00 71.22 C ATOM 8 CD2 LEU A 1 3.768 -0.976 3.172 1.00 62.32 C ATOM 0 H1 LEU A 1 5.030 1.605 3.198 1.00 71.42 H new ATOM 0 H2 LEU A 1 5.158 2.984 2.215 1.00 71.42 H new ATOM 0 H3 LEU A 1 3.810 1.962 2.073 1.00 71.42 H new ATOM 0 HA LEU A 1 6.532 1.634 1.121 1.00 33.20 H new ATOM 0 HB2 LEU A 1 6.338 -0.758 1.018 1.00 44.01 H new ATOM 0 HB3 LEU A 1 6.124 -0.258 2.684 1.00 44.01 H new ATOM 0 HG LEU A 1 3.641 -0.592 1.077 1.00 10.21 H new ATOM 0 HD11 LEU A 1 3.647 -3.032 1.407 1.00 71.22 H new ATOM 0 HD12 LEU A 1 4.960 -2.508 0.327 1.00 71.22 H new ATOM 0 HD13 LEU A 1 5.317 -2.942 2.016 1.00 71.22 H new ATOM 0 HD21 LEU A 1 2.840 -1.547 3.204 1.00 62.32 H new ATOM 0 HD22 LEU A 1 4.479 -1.398 3.883 1.00 62.32 H new ATOM 0 HD23 LEU A 1 3.564 0.062 3.435 1.00 62.32 H new ATOM 20 N GLY A 2 5.316 0.531 -1.073 1.00 30.40 N ATOM 21 CA GLY A 2 4.704 0.518 -2.389 1.00 25.10 C ATOM 22 C GLY A 2 5.449 1.388 -3.383 1.00 32.34 C ATOM 23 O GLY A 2 5.525 2.605 -3.216 1.00 32.41 O ATOM 0 H GLY A 2 6.137 -0.066 -0.977 1.00 30.40 H new ATOM 0 HA2 GLY A 2 4.670 -0.506 -2.761 1.00 25.10 H new ATOM 0 HA3 GLY A 2 3.673 0.863 -2.310 1.00 25.10 H new ATOM 27 N GLN A 3 6.000 0.762 -4.417 1.00 42.15 N ATOM 28 CA GLN A 3 6.744 1.488 -5.440 1.00 64.10 C ATOM 29 C GLN A 3 7.970 2.170 -4.840 1.00 73.14 C ATOM 30 O GLN A 3 8.201 3.358 -5.064 1.00 21.22 O ATOM 31 CB GLN A 3 5.846 2.527 -6.114 1.00 22.24 C ATOM 32 CG GLN A 3 6.376 3.012 -7.453 1.00 72.24 C ATOM 33 CD GLN A 3 6.619 1.878 -8.430 1.00 20.01 C ATOM 34 OE1 GLN A 3 7.661 1.222 -8.391 1.00 13.51 O ATOM 35 NE2 GLN A 3 5.656 1.640 -9.313 1.00 44.21 N ATOM 0 H GLN A 3 5.946 -0.245 -4.569 1.00 42.15 H new ATOM 0 HA GLN A 3 7.080 0.770 -6.188 1.00 64.10 H new ATOM 0 HB2 GLN A 3 4.854 2.099 -6.259 1.00 22.24 H new ATOM 0 HB3 GLN A 3 5.730 3.382 -5.448 1.00 22.24 H new ATOM 0 HG2 GLN A 3 5.665 3.715 -7.888 1.00 72.24 H new ATOM 0 HG3 GLN A 3 7.307 3.556 -7.295 1.00 72.24 H new ATOM 0 HE21 GLN A 3 4.809 2.208 -9.309 1.00 44.21 H new ATOM 0 HE22 GLN A 3 5.763 0.889 -9.995 1.00 44.21 H new ATOM 44 N GLN A 4 8.750 1.410 -4.078 1.00 41.45 N ATOM 45 CA GLN A 4 9.951 1.943 -3.446 1.00 61.01 C ATOM 46 C GLN A 4 10.929 0.823 -3.105 1.00 40.42 C ATOM 47 O GLN A 4 11.003 0.380 -1.960 1.00 25.13 O ATOM 48 CB GLN A 4 9.585 2.719 -2.180 1.00 12.31 C ATOM 49 CG GLN A 4 10.776 3.378 -1.504 1.00 45.44 C ATOM 50 CD GLN A 4 11.059 4.767 -2.044 1.00 31.32 C ATOM 51 OE1 GLN A 4 12.019 4.973 -2.786 1.00 43.33 O ATOM 52 NE2 GLN A 4 10.221 5.728 -1.673 1.00 3.12 N ATOM 0 H GLN A 4 8.572 0.425 -3.884 1.00 41.45 H new ATOM 0 HA GLN A 4 10.433 2.620 -4.152 1.00 61.01 H new ATOM 0 HB2 GLN A 4 8.852 3.485 -2.433 1.00 12.31 H new ATOM 0 HB3 GLN A 4 9.107 2.041 -1.474 1.00 12.31 H new ATOM 0 HG2 GLN A 4 10.592 3.440 -0.431 1.00 45.44 H new ATOM 0 HG3 GLN A 4 11.658 2.753 -1.640 1.00 45.44 H new ATOM 0 HE21 GLN A 4 9.438 5.512 -1.056 1.00 3.12 H new ATOM 0 HE22 GLN A 4 10.360 6.682 -2.005 1.00 3.12 H new ATOM 61 N GLN A 5 11.676 0.371 -4.107 1.00 41.53 N ATOM 62 CA GLN A 5 12.649 -0.697 -3.913 1.00 35.52 C ATOM 63 C GLN A 5 13.982 -0.346 -4.565 1.00 54.02 C ATOM 64 O GLN A 5 14.393 -0.949 -5.557 1.00 4.25 O ATOM 65 CB GLN A 5 12.116 -2.011 -4.488 1.00 42.14 C ATOM 66 CG GLN A 5 12.942 -3.226 -4.098 1.00 5.43 C ATOM 67 CD GLN A 5 12.601 -3.744 -2.715 1.00 13.44 C ATOM 68 OE1 GLN A 5 11.708 -3.221 -2.046 1.00 43.23 O ATOM 69 NE2 GLN A 5 13.310 -4.777 -2.277 1.00 64.21 N ATOM 0 H GLN A 5 11.626 0.728 -5.061 1.00 41.53 H new ATOM 0 HA GLN A 5 12.811 -0.816 -2.842 1.00 35.52 H new ATOM 0 HB2 GLN A 5 11.090 -2.156 -4.150 1.00 42.14 H new ATOM 0 HB3 GLN A 5 12.086 -1.936 -5.575 1.00 42.14 H new ATOM 0 HG2 GLN A 5 12.782 -4.019 -4.828 1.00 5.43 H new ATOM 0 HG3 GLN A 5 14.000 -2.968 -4.134 1.00 5.43 H new ATOM 0 HE21 GLN A 5 14.041 -5.180 -2.864 1.00 64.21 H new ATOM 0 HE22 GLN A 5 13.124 -5.168 -1.353 1.00 64.21 H new ATOM 78 N PRO A 6 14.673 0.653 -3.998 1.00 4.24 N ATOM 79 CA PRO A 6 15.971 1.107 -4.508 1.00 15.33 C ATOM 80 C PRO A 6 17.075 0.081 -4.278 1.00 40.35 C ATOM 81 O PRO A 6 16.821 -1.019 -3.789 1.00 3.21 O ATOM 82 CB PRO A 6 16.245 2.378 -3.699 1.00 34.31 C ATOM 83 CG PRO A 6 15.471 2.199 -2.438 1.00 71.45 C ATOM 84 CD PRO A 6 14.243 1.416 -2.814 1.00 10.10 C ATOM 0 HA PRO A 6 15.952 1.267 -5.586 1.00 15.33 H new ATOM 0 HB2 PRO A 6 17.309 2.497 -3.497 1.00 34.31 H new ATOM 0 HB3 PRO A 6 15.922 3.268 -4.239 1.00 34.31 H new ATOM 0 HG2 PRO A 6 16.060 1.667 -1.691 1.00 71.45 H new ATOM 0 HG3 PRO A 6 15.202 3.162 -2.005 1.00 71.45 H new ATOM 0 HD2 PRO A 6 13.923 0.758 -2.006 1.00 10.10 H new ATOM 0 HD3 PRO A 6 13.403 2.072 -3.042 1.00 10.10 H new ATOM 92 N ALA A 7 18.301 0.449 -4.635 1.00 43.13 N ATOM 93 CA ALA A 7 19.445 -0.439 -4.466 1.00 12.21 C ATOM 94 C ALA A 7 20.655 0.320 -3.932 1.00 13.13 C ATOM 95 O ALA A 7 21.626 0.569 -4.646 1.00 4.14 O ATOM 96 CB ALA A 7 19.785 -1.118 -5.784 1.00 63.11 C ATOM 0 H ALA A 7 18.528 1.356 -5.043 1.00 43.13 H new ATOM 0 HA ALA A 7 19.176 -1.202 -3.735 1.00 12.21 H new ATOM 0 HB1 ALA A 7 20.641 -1.778 -5.643 1.00 63.11 H new ATOM 0 HB2 ALA A 7 18.929 -1.701 -6.124 1.00 63.11 H new ATOM 0 HB3 ALA A 7 20.029 -0.362 -6.530 1.00 63.11 H new ATOM 102 N PRO A 8 20.597 0.698 -2.646 1.00 53.31 N ATOM 103 CA PRO A 8 21.680 1.435 -1.988 1.00 31.21 C ATOM 104 C PRO A 8 22.923 0.576 -1.781 1.00 73.11 C ATOM 105 O PRO A 8 22.895 -0.645 -1.935 1.00 24.42 O ATOM 106 CB PRO A 8 21.072 1.830 -0.640 1.00 22.44 C ATOM 107 CG PRO A 8 20.017 0.809 -0.386 1.00 62.31 C ATOM 108 CD PRO A 8 19.469 0.435 -1.736 1.00 5.42 C ATOM 0 HA PRO A 8 22.017 2.283 -2.584 1.00 31.21 H new ATOM 0 HB2 PRO A 8 21.824 1.827 0.149 1.00 22.44 H new ATOM 0 HB3 PRO A 8 20.650 2.835 -0.675 1.00 22.44 H new ATOM 0 HG2 PRO A 8 20.431 -0.062 0.122 1.00 62.31 H new ATOM 0 HG3 PRO A 8 19.233 1.210 0.256 1.00 62.31 H new ATOM 0 HD2 PRO A 8 19.161 -0.610 -1.769 1.00 5.42 H new ATOM 0 HD3 PRO A 8 18.596 1.033 -1.995 1.00 5.42 H new ATOM 116 N PRO A 9 24.040 1.226 -1.424 1.00 11.45 N ATOM 117 CA PRO A 9 25.314 0.541 -1.187 1.00 32.11 C ATOM 118 C PRO A 9 25.288 -0.311 0.078 1.00 53.42 C ATOM 119 O PRO A 9 24.259 -0.414 0.745 1.00 1.15 O ATOM 120 CB PRO A 9 26.313 1.691 -1.037 1.00 31.12 C ATOM 121 CG PRO A 9 25.493 2.847 -0.577 1.00 45.13 C ATOM 122 CD PRO A 9 24.145 2.681 -1.222 1.00 42.42 C ATOM 0 HA PRO A 9 25.559 -0.152 -1.991 1.00 32.11 H new ATOM 0 HB2 PRO A 9 27.093 1.447 -0.316 1.00 31.12 H new ATOM 0 HB3 PRO A 9 26.810 1.909 -1.982 1.00 31.12 H new ATOM 0 HG2 PRO A 9 25.407 2.857 0.510 1.00 45.13 H new ATOM 0 HG3 PRO A 9 25.952 3.792 -0.869 1.00 45.13 H new ATOM 0 HD2 PRO A 9 23.345 3.057 -0.584 1.00 42.42 H new ATOM 0 HD3 PRO A 9 24.081 3.223 -2.165 1.00 42.42 H new ATOM 130 N GLN A 10 26.425 -0.918 0.401 1.00 42.44 N ATOM 131 CA GLN A 10 26.531 -1.760 1.586 1.00 63.22 C ATOM 132 C GLN A 10 27.707 -1.329 2.457 1.00 72.43 C ATOM 133 O GLN A 10 28.791 -1.906 2.381 1.00 61.53 O ATOM 134 CB GLN A 10 26.691 -3.227 1.182 1.00 10.00 C ATOM 135 CG GLN A 10 27.732 -3.449 0.097 1.00 71.33 C ATOM 136 CD GLN A 10 28.684 -4.583 0.425 1.00 51.44 C ATOM 137 OE1 GLN A 10 28.681 -5.618 -0.407 1.00 24.44 O flip ATOM 138 NE2 GLN A 10 29.414 -4.528 1.414 1.00 32.13 N flip ATOM 0 H GLN A 10 27.286 -0.842 -0.141 1.00 42.44 H new ATOM 0 HA GLN A 10 25.614 -1.647 2.164 1.00 63.22 H new ATOM 0 HB2 GLN A 10 26.965 -3.810 2.062 1.00 10.00 H new ATOM 0 HB3 GLN A 10 25.730 -3.607 0.835 1.00 10.00 H new ATOM 0 HG2 GLN A 10 27.229 -3.663 -0.846 1.00 71.33 H new ATOM 0 HG3 GLN A 10 28.302 -2.531 -0.048 1.00 71.33 H new ATOM 0 HE21 GLN A 10 29.383 -3.713 2.026 1.00 32.13 H new ATOM 0 HE22 GLN A 10 30.050 -5.298 1.622 1.00 32.13 H new ATOM 147 N GLN A 11 27.484 -0.312 3.282 1.00 34.14 N ATOM 148 CA GLN A 11 28.526 0.196 4.167 1.00 53.13 C ATOM 149 C GLN A 11 29.725 0.693 3.366 1.00 55.32 C ATOM 150 O GLN A 11 30.801 0.096 3.378 1.00 1.22 O ATOM 151 CB GLN A 11 28.968 -0.892 5.147 1.00 72.03 C ATOM 152 CG GLN A 11 29.641 -0.348 6.397 1.00 74.13 C ATOM 153 CD GLN A 11 28.968 -0.816 7.672 1.00 22.41 C ATOM 154 OE1 GLN A 11 29.485 -1.683 8.378 1.00 0.10 O ATOM 155 NE2 GLN A 11 27.809 -0.244 7.975 1.00 73.32 N ATOM 0 H GLN A 11 26.592 0.177 3.356 1.00 34.14 H new ATOM 0 HA GLN A 11 28.114 1.035 4.728 1.00 53.13 H new ATOM 0 HB2 GLN A 11 28.099 -1.481 5.440 1.00 72.03 H new ATOM 0 HB3 GLN A 11 29.655 -1.569 4.640 1.00 72.03 H new ATOM 0 HG2 GLN A 11 30.686 -0.658 6.407 1.00 74.13 H new ATOM 0 HG3 GLN A 11 29.633 0.741 6.365 1.00 74.13 H new ATOM 0 HE21 GLN A 11 27.417 0.470 7.361 1.00 73.32 H new ATOM 0 HE22 GLN A 11 27.311 -0.519 8.821 1.00 73.32 H new ATOM 164 N PRO A 12 29.536 1.813 2.651 1.00 24.15 N ATOM 165 CA PRO A 12 30.591 2.415 1.831 1.00 5.32 C ATOM 166 C PRO A 12 31.706 3.024 2.676 1.00 54.34 C ATOM 167 O PRO A 12 31.667 2.969 3.905 1.00 70.20 O ATOM 168 CB PRO A 12 29.855 3.507 1.051 1.00 75.42 C ATOM 169 CG PRO A 12 28.680 3.852 1.900 1.00 72.45 C ATOM 170 CD PRO A 12 28.279 2.577 2.590 1.00 2.30 C ATOM 0 HA PRO A 12 31.084 1.678 1.197 1.00 5.32 H new ATOM 0 HB2 PRO A 12 30.493 4.375 0.887 1.00 75.42 H new ATOM 0 HB3 PRO A 12 29.543 3.151 0.069 1.00 75.42 H new ATOM 0 HG2 PRO A 12 28.936 4.624 2.625 1.00 72.45 H new ATOM 0 HG3 PRO A 12 27.862 4.242 1.294 1.00 72.45 H new ATOM 0 HD2 PRO A 12 27.876 2.768 3.585 1.00 2.30 H new ATOM 0 HD3 PRO A 12 27.510 2.042 2.032 1.00 2.30 H new ATOM 178 N TYR A 13 32.697 3.605 2.009 1.00 55.43 N ATOM 179 CA TYR A 13 33.823 4.223 2.698 1.00 12.44 C ATOM 180 C TYR A 13 34.205 5.546 2.041 1.00 61.12 C ATOM 181 O TYR A 13 34.884 5.567 1.016 1.00 71.15 O ATOM 182 CB TYR A 13 35.025 3.278 2.705 1.00 61.24 C ATOM 183 CG TYR A 13 35.628 3.074 4.076 1.00 3.31 C ATOM 184 CD1 TYR A 13 34.844 2.664 5.147 1.00 22.33 C ATOM 185 CD2 TYR A 13 36.982 3.293 4.301 1.00 14.52 C ATOM 186 CE1 TYR A 13 35.391 2.477 6.402 1.00 14.13 C ATOM 187 CE2 TYR A 13 37.537 3.108 5.552 1.00 31.04 C ATOM 188 CZ TYR A 13 36.737 2.700 6.600 1.00 44.03 C ATOM 189 OH TYR A 13 37.286 2.516 7.848 1.00 65.51 O ATOM 0 H TYR A 13 32.743 3.661 0.992 1.00 55.43 H new ATOM 0 HA TYR A 13 33.521 4.423 3.726 1.00 12.44 H new ATOM 0 HB2 TYR A 13 34.719 2.312 2.305 1.00 61.24 H new ATOM 0 HB3 TYR A 13 35.790 3.672 2.036 1.00 61.24 H new ATOM 0 HD1 TYR A 13 33.789 2.488 4.996 1.00 22.33 H new ATOM 0 HD2 TYR A 13 37.611 3.613 3.483 1.00 14.52 H new ATOM 0 HE1 TYR A 13 34.767 2.158 7.224 1.00 14.13 H new ATOM 0 HE2 TYR A 13 38.591 3.282 5.709 1.00 31.04 H new ATOM 0 HH TYR A 13 38.245 2.715 7.816 1.00 65.51 H new TER 199 TYR A 13