USER MOD reduce.3.24.130724 H: found=0, std=0, add=111, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 110 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 GLU N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 SER OG : rot 180:sc= -0.0132 USER MOD Single : A 13 ASN : amide:sc= -0.0217 X(o=-0.022,f=-0.018) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -5.931 -11.332 -6.649 1.00 0.00 N ATOM 2 CA GLU A 1 -7.275 -10.727 -6.500 1.00 0.00 C ATOM 3 C GLU A 1 -7.156 -9.334 -5.817 1.00 0.00 C ATOM 4 O GLU A 1 -6.466 -9.179 -4.804 1.00 0.00 O ATOM 5 CB GLU A 1 -8.203 -11.712 -5.738 1.00 0.00 C ATOM 6 CG GLU A 1 -9.709 -11.382 -5.844 1.00 0.00 C ATOM 7 CD GLU A 1 -10.595 -12.371 -5.086 1.00 0.00 C ATOM 8 OE1 GLU A 1 -11.002 -13.395 -5.678 1.00 0.00 O ATOM 9 OE2 GLU A 1 -10.891 -12.128 -3.895 1.00 0.00 O ATOM 0 H1 GLU A 1 -6.018 -12.262 -7.106 1.00 0.00 H new ATOM 0 H2 GLU A 1 -5.335 -10.713 -7.234 1.00 0.00 H new ATOM 0 H3 GLU A 1 -5.496 -11.446 -5.711 1.00 0.00 H new ATOM 0 HA GLU A 1 -7.729 -10.554 -7.475 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -8.036 -12.719 -6.121 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -7.918 -11.720 -4.686 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -9.883 -10.378 -5.457 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -10.000 -11.374 -6.894 1.00 0.00 H new ATOM 17 N LEU A 2 -7.847 -8.333 -6.391 1.00 0.00 N ATOM 18 CA LEU A 2 -7.881 -6.935 -5.874 1.00 0.00 C ATOM 19 C LEU A 2 -9.309 -6.659 -5.292 1.00 0.00 C ATOM 20 O LEU A 2 -10.295 -6.833 -6.013 1.00 0.00 O ATOM 21 CB LEU A 2 -7.561 -5.933 -7.027 1.00 0.00 C ATOM 22 CG LEU A 2 -6.069 -5.647 -7.364 1.00 0.00 C ATOM 23 CD1 LEU A 2 -5.258 -6.877 -7.819 1.00 0.00 C ATOM 24 CD2 LEU A 2 -5.978 -4.554 -8.448 1.00 0.00 C ATOM 0 H LEU A 2 -8.405 -8.463 -7.235 1.00 0.00 H new ATOM 0 HA LEU A 2 -7.133 -6.804 -5.092 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -8.041 -6.304 -7.933 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -8.034 -4.982 -6.782 1.00 0.00 H new ATOM 0 HG LEU A 2 -5.620 -5.320 -6.426 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -4.231 -6.578 -8.031 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -5.262 -7.628 -7.029 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -5.707 -7.296 -8.720 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -4.931 -4.358 -8.680 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -6.492 -4.891 -9.348 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -6.446 -3.640 -8.083 1.00 0.00 H new ATOM 36 N LEU A 3 -9.581 -6.206 -4.049 1.00 0.00 N ATOM 37 CA LEU A 3 -8.601 -5.917 -2.961 1.00 0.00 C ATOM 38 C LEU A 3 -7.655 -4.689 -3.239 1.00 0.00 C ATOM 39 O LEU A 3 -7.887 -3.902 -4.163 1.00 0.00 O ATOM 40 CB LEU A 3 -7.966 -7.206 -2.322 1.00 0.00 C ATOM 41 CG LEU A 3 -8.856 -8.281 -1.628 1.00 0.00 C ATOM 42 CD1 LEU A 3 -9.758 -7.713 -0.515 1.00 0.00 C ATOM 43 CD2 LEU A 3 -9.661 -9.165 -2.596 1.00 0.00 C ATOM 0 H LEU A 3 -10.540 -6.020 -3.754 1.00 0.00 H new ATOM 0 HA LEU A 3 -9.183 -5.526 -2.126 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -7.411 -7.713 -3.111 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -7.237 -6.870 -1.584 1.00 0.00 H new ATOM 0 HG LEU A 3 -8.128 -8.936 -1.151 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -10.348 -8.519 -0.078 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -9.139 -7.256 0.257 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -10.426 -6.962 -0.936 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -10.251 -9.884 -2.027 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -10.326 -8.540 -3.192 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -8.977 -9.699 -3.256 1.00 0.00 H new ATOM 55 N GLU A 4 -6.641 -4.477 -2.378 1.00 0.00 N ATOM 56 CA GLU A 4 -5.898 -3.189 -2.273 1.00 0.00 C ATOM 57 C GLU A 4 -4.920 -2.814 -3.430 1.00 0.00 C ATOM 58 O GLU A 4 -4.818 -1.616 -3.701 1.00 0.00 O ATOM 59 CB GLU A 4 -5.189 -3.172 -0.883 1.00 0.00 C ATOM 60 CG GLU A 4 -4.458 -1.873 -0.455 1.00 0.00 C ATOM 61 CD GLU A 4 -5.352 -0.643 -0.269 1.00 0.00 C ATOM 62 OE1 GLU A 4 -6.048 -0.554 0.766 1.00 0.00 O ATOM 63 OE2 GLU A 4 -5.351 0.247 -1.147 1.00 0.00 O ATOM 0 H GLU A 4 -6.307 -5.191 -1.731 1.00 0.00 H new ATOM 0 HA GLU A 4 -6.646 -2.402 -2.374 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -5.937 -3.400 -0.124 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -4.462 -3.984 -0.869 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -3.933 -2.064 0.481 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -3.700 -1.640 -1.203 1.00 0.00 H new ATOM 70 N LEU A 5 -4.180 -3.767 -4.047 1.00 0.00 N ATOM 71 CA LEU A 5 -2.937 -3.484 -4.835 1.00 0.00 C ATOM 72 C LEU A 5 -3.092 -2.397 -5.950 1.00 0.00 C ATOM 73 O LEU A 5 -3.664 -2.643 -7.012 1.00 0.00 O ATOM 74 CB LEU A 5 -2.370 -4.847 -5.346 1.00 0.00 C ATOM 75 CG LEU A 5 -0.968 -4.915 -6.028 1.00 0.00 C ATOM 76 CD1 LEU A 5 -0.989 -4.545 -7.524 1.00 0.00 C ATOM 77 CD2 LEU A 5 0.140 -4.141 -5.286 1.00 0.00 C ATOM 0 H LEU A 5 -4.421 -4.758 -4.017 1.00 0.00 H new ATOM 0 HA LEU A 5 -2.210 -3.012 -4.174 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -2.346 -5.526 -4.493 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -3.093 -5.251 -6.055 1.00 0.00 H new ATOM 0 HG LEU A 5 -0.708 -5.971 -5.958 1.00 0.00 H new ATOM 0 HD11 LEU A 5 0.020 -4.615 -7.930 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -1.644 -5.232 -8.060 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -1.358 -3.526 -7.642 1.00 0.00 H new ATOM 0 HD21 LEU A 5 1.080 -4.242 -5.829 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -0.132 -3.087 -5.223 1.00 0.00 H new ATOM 0 HD23 LEU A 5 0.256 -4.546 -4.281 1.00 0.00 H new ATOM 89 N ASP A 6 -2.594 -1.194 -5.615 1.00 0.00 N ATOM 90 CA ASP A 6 -2.872 0.100 -6.299 1.00 0.00 C ATOM 91 C ASP A 6 -2.408 1.188 -5.279 1.00 0.00 C ATOM 92 O ASP A 6 -2.802 1.175 -4.107 1.00 0.00 O ATOM 93 CB ASP A 6 -4.349 0.386 -6.730 1.00 0.00 C ATOM 94 CG ASP A 6 -4.693 0.007 -8.177 1.00 0.00 C ATOM 95 OD1 ASP A 6 -4.064 0.555 -9.109 1.00 0.00 O ATOM 96 OD2 ASP A 6 -5.604 -0.823 -8.389 1.00 0.00 O ATOM 0 H ASP A 6 -1.957 -1.082 -4.826 1.00 0.00 H new ATOM 0 HA ASP A 6 -2.347 0.088 -7.254 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -5.017 -0.156 -6.061 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -4.552 1.448 -6.592 1.00 0.00 H new ATOM 101 N LYS A 7 -1.555 2.122 -5.744 1.00 0.00 N ATOM 102 CA LYS A 7 -0.839 3.128 -4.903 1.00 0.00 C ATOM 103 C LYS A 7 0.203 2.536 -3.899 1.00 0.00 C ATOM 104 O LYS A 7 -0.051 1.544 -3.209 1.00 0.00 O ATOM 105 CB LYS A 7 -1.672 4.320 -4.346 1.00 0.00 C ATOM 106 CG LYS A 7 -2.699 4.079 -3.215 1.00 0.00 C ATOM 107 CD LYS A 7 -3.187 5.403 -2.590 1.00 0.00 C ATOM 108 CE LYS A 7 -4.370 5.228 -1.622 1.00 0.00 C ATOM 109 NZ LYS A 7 -4.780 6.531 -1.062 1.00 0.00 N ATOM 0 H LYS A 7 -1.333 2.208 -6.736 1.00 0.00 H new ATOM 0 HA LYS A 7 -0.235 3.626 -5.662 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -0.967 5.071 -3.990 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -2.210 4.761 -5.185 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -3.552 3.528 -3.611 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -2.248 3.457 -2.442 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -2.359 5.871 -2.058 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -3.479 6.086 -3.388 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -5.210 4.770 -2.145 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -4.090 4.551 -0.815 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -5.579 6.393 -0.411 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -3.982 6.954 -0.546 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -5.068 7.166 -1.834 1.00 0.00 H new ATOM 123 N TRP A 8 1.398 3.160 -3.857 1.00 0.00 N ATOM 124 CA TRP A 8 2.614 2.616 -3.167 1.00 0.00 C ATOM 125 C TRP A 8 3.167 1.261 -3.734 1.00 0.00 C ATOM 126 O TRP A 8 3.605 0.377 -2.990 1.00 0.00 O ATOM 127 CB TRP A 8 2.502 2.679 -1.612 1.00 0.00 C ATOM 128 CG TRP A 8 2.493 4.101 -1.033 1.00 0.00 C ATOM 129 CD1 TRP A 8 1.355 4.914 -0.841 1.00 0.00 C ATOM 130 CD2 TRP A 8 3.568 4.856 -0.601 1.00 0.00 C ATOM 131 NE1 TRP A 8 1.696 6.168 -0.300 1.00 0.00 N ATOM 132 CE2 TRP A 8 3.073 6.106 -0.149 1.00 0.00 C ATOM 133 CE3 TRP A 8 4.956 4.567 -0.535 1.00 0.00 C ATOM 134 CZ2 TRP A 8 3.961 7.066 0.391 1.00 0.00 C ATOM 135 CZ3 TRP A 8 5.812 5.530 0.003 1.00 0.00 C ATOM 136 CH2 TRP A 8 5.319 6.756 0.468 1.00 0.00 C ATOM 0 H TRP A 8 1.561 4.064 -4.301 1.00 0.00 H new ATOM 0 HA TRP A 8 3.412 3.309 -3.431 1.00 0.00 H new ATOM 0 HB2 TRP A 8 1.589 2.169 -1.305 1.00 0.00 H new ATOM 0 HB3 TRP A 8 3.336 2.128 -1.177 1.00 0.00 H new ATOM 0 HD1 TRP A 8 0.346 4.611 -1.080 1.00 0.00 H new ATOM 0 HE1 TRP A 8 1.074 6.943 -0.072 1.00 0.00 H new ATOM 0 HE3 TRP A 8 5.341 3.624 -0.893 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 3.594 8.021 0.737 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 6.871 5.326 0.062 1.00 0.00 H new ATOM 0 HH2 TRP A 8 6.003 7.475 0.894 1.00 0.00 H new ATOM 147 N ALA A 9 3.200 1.149 -5.076 1.00 0.00 N ATOM 148 CA ALA A 9 3.883 0.065 -5.817 1.00 0.00 C ATOM 149 C ALA A 9 3.961 0.578 -7.280 1.00 0.00 C ATOM 150 O ALA A 9 2.961 0.555 -8.006 1.00 0.00 O ATOM 151 CB ALA A 9 3.154 -1.295 -5.716 1.00 0.00 C ATOM 0 H ALA A 9 2.743 1.823 -5.691 1.00 0.00 H new ATOM 0 HA ALA A 9 4.868 -0.140 -5.397 1.00 0.00 H new ATOM 0 HB1 ALA A 9 3.706 -2.046 -6.281 1.00 0.00 H new ATOM 0 HB2 ALA A 9 3.093 -1.599 -4.671 1.00 0.00 H new ATOM 0 HB3 ALA A 9 2.148 -1.200 -6.125 1.00 0.00 H new ATOM 157 N SER A 10 5.145 1.093 -7.679 1.00 0.00 N ATOM 158 CA SER A 10 5.378 1.769 -8.989 1.00 0.00 C ATOM 159 C SER A 10 4.856 3.246 -9.002 1.00 0.00 C ATOM 160 O SER A 10 3.692 3.511 -8.686 1.00 0.00 O ATOM 161 CB SER A 10 4.932 0.944 -10.228 1.00 0.00 C ATOM 162 OG SER A 10 5.599 1.382 -11.406 1.00 0.00 O ATOM 0 H SER A 10 5.982 1.054 -7.097 1.00 0.00 H new ATOM 0 HA SER A 10 6.462 1.826 -9.090 1.00 0.00 H new ATOM 0 HB2 SER A 10 5.142 -0.112 -10.060 1.00 0.00 H new ATOM 0 HB3 SER A 10 3.854 1.037 -10.361 1.00 0.00 H new ATOM 0 HG SER A 10 5.301 0.845 -12.170 1.00 0.00 H new ATOM 168 N LEU A 11 5.738 4.184 -9.397 1.00 0.00 N ATOM 169 CA LEU A 11 5.435 5.637 -9.582 1.00 0.00 C ATOM 170 C LEU A 11 5.638 6.576 -8.351 1.00 0.00 C ATOM 171 O LEU A 11 6.127 7.690 -8.573 1.00 0.00 O ATOM 172 CB LEU A 11 4.189 6.046 -10.440 1.00 0.00 C ATOM 173 CG LEU A 11 4.139 5.705 -11.961 1.00 0.00 C ATOM 174 CD1 LEU A 11 5.434 6.035 -12.734 1.00 0.00 C ATOM 175 CD2 LEU A 11 3.682 4.268 -12.254 1.00 0.00 C ATOM 0 H LEU A 11 6.711 3.957 -9.605 1.00 0.00 H new ATOM 0 HA LEU A 11 6.277 5.836 -10.245 1.00 0.00 H new ATOM 0 HB2 LEU A 11 3.314 5.590 -9.977 1.00 0.00 H new ATOM 0 HB3 LEU A 11 4.072 7.126 -10.347 1.00 0.00 H new ATOM 0 HG LEU A 11 3.371 6.379 -12.341 1.00 0.00 H new ATOM 0 HD11 LEU A 11 5.310 5.766 -13.783 1.00 0.00 H new ATOM 0 HD12 LEU A 11 5.643 7.102 -12.655 1.00 0.00 H new ATOM 0 HD13 LEU A 11 6.265 5.471 -12.310 1.00 0.00 H new ATOM 0 HD21 LEU A 11 3.671 4.102 -13.331 1.00 0.00 H new ATOM 0 HD22 LEU A 11 4.370 3.565 -11.785 1.00 0.00 H new ATOM 0 HD23 LEU A 11 2.680 4.116 -11.854 1.00 0.00 H new ATOM 187 N TRP A 12 5.332 6.192 -7.087 1.00 0.00 N ATOM 188 CA TRP A 12 5.859 6.935 -5.900 1.00 0.00 C ATOM 189 C TRP A 12 7.305 6.411 -5.627 1.00 0.00 C ATOM 190 O TRP A 12 7.481 5.297 -5.127 1.00 0.00 O ATOM 191 CB TRP A 12 4.923 6.847 -4.657 1.00 0.00 C ATOM 192 CG TRP A 12 5.274 7.848 -3.531 1.00 0.00 C ATOM 193 CD1 TRP A 12 6.458 7.837 -2.757 1.00 0.00 C ATOM 194 CD2 TRP A 12 4.567 8.958 -3.085 1.00 0.00 C ATOM 195 NE1 TRP A 12 6.530 8.925 -1.873 1.00 0.00 N ATOM 196 CE2 TRP A 12 5.341 9.598 -2.079 1.00 0.00 C ATOM 197 CE3 TRP A 12 3.306 9.490 -3.460 1.00 0.00 C ATOM 198 CZ2 TRP A 12 4.859 10.763 -1.441 1.00 0.00 C ATOM 199 CZ3 TRP A 12 2.851 10.642 -2.815 1.00 0.00 C ATOM 200 CH2 TRP A 12 3.614 11.268 -1.821 1.00 0.00 C ATOM 0 H TRP A 12 4.739 5.394 -6.859 1.00 0.00 H new ATOM 0 HA TRP A 12 5.892 8.003 -6.115 1.00 0.00 H new ATOM 0 HB2 TRP A 12 3.895 7.021 -4.976 1.00 0.00 H new ATOM 0 HB3 TRP A 12 4.965 5.835 -4.255 1.00 0.00 H new ATOM 0 HD1 TRP A 12 7.221 7.077 -2.837 1.00 0.00 H new ATOM 0 HE1 TRP A 12 7.284 9.163 -1.229 1.00 0.00 H new ATOM 0 HE3 TRP A 12 2.712 9.015 -4.227 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 5.442 11.253 -0.675 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 1.892 11.058 -3.088 1.00 0.00 H new ATOM 0 HH2 TRP A 12 3.233 12.157 -1.340 1.00 0.00 H new ATOM 211 N ASN A 13 8.308 7.234 -5.997 1.00 0.00 N ATOM 212 CA ASN A 13 9.752 6.871 -6.010 1.00 0.00 C ATOM 213 C ASN A 13 10.125 5.753 -7.024 1.00 0.00 C ATOM 214 O ASN A 13 10.813 6.058 -8.025 1.00 0.00 O ATOM 215 CB ASN A 13 10.452 6.799 -4.622 1.00 0.00 C ATOM 216 CG ASN A 13 10.179 5.581 -3.715 1.00 0.00 C ATOM 217 OD1 ASN A 13 10.634 4.471 -3.984 1.00 0.00 O ATOM 218 ND2 ASN A 13 9.675 5.804 -2.514 1.00 0.00 N ATOM 219 OXT ASN A 13 9.707 4.587 -6.849 1.00 0.00 O ATOM 0 H ASN A 13 8.139 8.192 -6.303 1.00 0.00 H new ATOM 0 HA ASN A 13 10.227 7.756 -6.432 1.00 0.00 H new ATOM 0 HB2 ASN A 13 11.528 6.850 -4.792 1.00 0.00 H new ATOM 0 HB3 ASN A 13 10.174 7.694 -4.065 1.00 0.00 H new ATOM 0 HD21 ASN A 13 9.666 5.058 -1.818 1.00 0.00 H new ATOM 0 HD22 ASN A 13 9.295 6.722 -2.283 1.00 0.00 H new TER 226 ASN A 13