USER MOD reduce.3.24.130724 H: found=0, std=0, add=111, rem=0, adj=2 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+ -136:sc= 0 (180deg=-0.46) USER MOD Single : A 10 SER OG : rot 18:sc= 0.518 USER MOD Single : A 13 ASN : amide:sc=-0.00127 X(o=-0.0013,f=-0.23) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -10.784 9.123 -7.642 1.00 0.00 N ATOM 2 CA GLU A 1 -10.441 7.697 -7.915 1.00 0.00 C ATOM 3 C GLU A 1 -9.190 7.297 -7.121 1.00 0.00 C ATOM 4 O GLU A 1 -8.142 7.040 -7.686 1.00 0.00 O ATOM 5 CB GLU A 1 -10.172 7.636 -9.420 1.00 0.00 C ATOM 6 CG GLU A 1 -9.908 6.185 -9.845 1.00 0.00 C ATOM 7 CD GLU A 1 -11.144 5.318 -9.568 1.00 0.00 C ATOM 8 OE1 GLU A 1 -12.229 5.870 -9.460 1.00 0.00 O ATOM 9 OE2 GLU A 1 -10.983 4.113 -9.470 1.00 0.00 O ATOM 0 H1 GLU A 1 -11.632 9.386 -8.183 1.00 0.00 H new ATOM 0 H2 GLU A 1 -10.969 9.247 -6.626 1.00 0.00 H new ATOM 0 H3 GLU A 1 -9.990 9.732 -7.926 1.00 0.00 H new ATOM 0 HA GLU A 1 -11.236 7.012 -7.619 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -11.026 8.035 -9.967 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -9.314 8.259 -9.670 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -9.660 6.149 -10.906 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -9.049 5.790 -9.303 1.00 0.00 H new ATOM 17 N LEU A 2 -9.294 7.241 -5.816 1.00 0.00 N ATOM 18 CA LEU A 2 -8.116 6.854 -4.983 1.00 0.00 C ATOM 19 C LEU A 2 -8.431 5.570 -4.208 1.00 0.00 C ATOM 20 O LEU A 2 -9.385 5.514 -3.454 1.00 0.00 O ATOM 21 CB LEU A 2 -7.899 8.028 -4.022 1.00 0.00 C ATOM 22 CG LEU A 2 -6.567 7.859 -3.289 1.00 0.00 C ATOM 23 CD1 LEU A 2 -5.983 9.237 -2.972 1.00 0.00 C ATOM 24 CD2 LEU A 2 -6.786 7.084 -1.984 1.00 0.00 C ATOM 0 H LEU A 2 -10.145 7.447 -5.292 1.00 0.00 H new ATOM 0 HA LEU A 2 -7.227 6.659 -5.583 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -7.904 8.968 -4.574 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -8.717 8.077 -3.303 1.00 0.00 H new ATOM 0 HG LEU A 2 -5.875 7.305 -3.923 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -5.034 9.118 -2.450 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -5.821 9.786 -3.900 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -6.678 9.790 -2.340 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -5.834 6.967 -1.466 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -7.480 7.632 -1.347 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -7.200 6.101 -2.210 1.00 0.00 H new ATOM 36 N LEU A 3 -7.643 4.541 -4.395 1.00 0.00 N ATOM 37 CA LEU A 3 -7.897 3.261 -3.682 1.00 0.00 C ATOM 38 C LEU A 3 -6.789 2.988 -2.662 1.00 0.00 C ATOM 39 O LEU A 3 -5.636 3.301 -2.887 1.00 0.00 O ATOM 40 CB LEU A 3 -7.906 2.195 -4.776 1.00 0.00 C ATOM 41 CG LEU A 3 -9.065 2.464 -5.737 1.00 0.00 C ATOM 42 CD1 LEU A 3 -8.951 1.543 -6.952 1.00 0.00 C ATOM 43 CD2 LEU A 3 -10.391 2.197 -5.020 1.00 0.00 C ATOM 0 H LEU A 3 -6.832 4.537 -5.014 1.00 0.00 H new ATOM 0 HA LEU A 3 -8.833 3.277 -3.124 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -6.960 2.206 -5.317 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -8.009 1.204 -4.333 1.00 0.00 H new ATOM 0 HG LEU A 3 -9.028 3.502 -6.066 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -9.778 1.737 -7.635 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -8.007 1.731 -7.463 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -8.987 0.504 -6.625 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -11.219 2.388 -5.703 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -10.424 1.158 -4.691 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -10.475 2.854 -4.155 1.00 0.00 H new ATOM 55 N GLU A 4 -7.140 2.420 -1.534 1.00 0.00 N ATOM 56 CA GLU A 4 -6.108 2.138 -0.476 1.00 0.00 C ATOM 57 C GLU A 4 -4.932 1.310 -1.035 1.00 0.00 C ATOM 58 O GLU A 4 -3.813 1.449 -0.580 1.00 0.00 O ATOM 59 CB GLU A 4 -6.836 1.367 0.641 1.00 0.00 C ATOM 60 CG GLU A 4 -7.984 2.206 1.185 1.00 0.00 C ATOM 61 CD GLU A 4 -7.566 2.881 2.494 1.00 0.00 C ATOM 62 OE1 GLU A 4 -6.991 2.203 3.330 1.00 0.00 O ATOM 63 OE2 GLU A 4 -7.832 4.062 2.638 1.00 0.00 O ATOM 0 H GLU A 4 -8.091 2.139 -1.297 1.00 0.00 H new ATOM 0 HA GLU A 4 -5.675 3.067 -0.104 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -7.216 0.422 0.254 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -6.138 1.126 1.443 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -8.272 2.961 0.453 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -8.857 1.576 1.354 1.00 0.00 H new ATOM 70 N LEU A 5 -5.165 0.460 -2.011 1.00 0.00 N ATOM 71 CA LEU A 5 -4.062 -0.351 -2.579 1.00 0.00 C ATOM 72 C LEU A 5 -3.758 0.098 -4.009 1.00 0.00 C ATOM 73 O LEU A 5 -4.610 0.656 -4.667 1.00 0.00 O ATOM 74 CB LEU A 5 -4.576 -1.793 -2.571 1.00 0.00 C ATOM 75 CG LEU A 5 -3.549 -2.742 -3.206 1.00 0.00 C ATOM 76 CD1 LEU A 5 -3.578 -4.088 -2.478 1.00 0.00 C ATOM 77 CD2 LEU A 5 -3.895 -2.956 -4.681 1.00 0.00 C ATOM 0 H LEU A 5 -6.080 0.300 -2.433 1.00 0.00 H new ATOM 0 HA LEU A 5 -3.140 -0.245 -2.007 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -4.781 -2.105 -1.547 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -5.518 -1.851 -3.117 1.00 0.00 H new ATOM 0 HG LEU A 5 -2.554 -2.305 -3.124 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -2.849 -4.761 -2.929 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -3.332 -3.938 -1.427 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -4.574 -4.524 -2.559 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -3.166 -3.630 -5.132 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -4.891 -3.392 -4.762 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -3.875 -1.999 -5.202 1.00 0.00 H new ATOM 89 N ASP A 6 -2.536 -0.173 -4.459 1.00 0.00 N ATOM 90 CA ASP A 6 -2.010 0.152 -5.846 1.00 0.00 C ATOM 91 C ASP A 6 -1.303 1.482 -5.857 1.00 0.00 C ATOM 92 O ASP A 6 -0.327 1.663 -6.564 1.00 0.00 O ATOM 93 CB ASP A 6 -3.173 0.176 -6.791 1.00 0.00 C ATOM 94 CG ASP A 6 -2.705 0.286 -8.249 1.00 0.00 C ATOM 95 OD1 ASP A 6 -1.580 0.705 -8.471 1.00 0.00 O ATOM 96 OD2 ASP A 6 -3.485 -0.055 -9.124 1.00 0.00 O ATOM 0 H ASP A 6 -1.839 -0.638 -3.877 1.00 0.00 H new ATOM 0 HA ASP A 6 -1.288 -0.605 -6.151 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -3.766 -0.730 -6.665 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -3.822 1.018 -6.551 1.00 0.00 H new ATOM 101 N LYS A 7 -1.736 2.388 -5.040 1.00 0.00 N ATOM 102 CA LYS A 7 -1.034 3.708 -4.939 1.00 0.00 C ATOM 103 C LYS A 7 0.430 3.456 -4.699 1.00 0.00 C ATOM 104 O LYS A 7 1.319 4.099 -5.217 1.00 0.00 O ATOM 105 CB LYS A 7 -1.665 4.413 -3.746 1.00 0.00 C ATOM 106 CG LYS A 7 -1.658 3.567 -2.451 1.00 0.00 C ATOM 107 CD LYS A 7 -2.808 4.032 -1.548 1.00 0.00 C ATOM 108 CE LYS A 7 -2.375 3.950 -0.081 1.00 0.00 C ATOM 109 NZ LYS A 7 -3.401 4.728 0.669 1.00 0.00 N ATOM 0 H LYS A 7 -2.547 2.281 -4.431 1.00 0.00 H new ATOM 0 HA LYS A 7 -1.127 4.312 -5.842 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -1.133 5.346 -3.563 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -2.694 4.676 -3.993 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -1.771 2.510 -2.691 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -0.705 3.677 -1.934 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -3.089 5.055 -1.798 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -3.688 3.410 -1.713 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -2.336 2.916 0.262 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -1.379 4.371 0.061 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -2.932 5.337 1.370 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -3.943 5.318 0.006 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -4.046 4.073 1.156 1.00 0.00 H new ATOM 123 N TRP A 8 0.626 2.467 -3.938 1.00 0.00 N ATOM 124 CA TRP A 8 1.946 1.985 -3.585 1.00 0.00 C ATOM 125 C TRP A 8 1.735 0.535 -3.243 1.00 0.00 C ATOM 126 O TRP A 8 2.219 0.037 -2.251 1.00 0.00 O ATOM 127 CB TRP A 8 2.263 2.776 -2.357 1.00 0.00 C ATOM 128 CG TRP A 8 3.133 3.910 -2.712 1.00 0.00 C ATOM 129 CD1 TRP A 8 2.710 5.121 -3.102 1.00 0.00 C ATOM 130 CD2 TRP A 8 4.569 3.937 -2.728 1.00 0.00 C ATOM 131 NE1 TRP A 8 3.822 5.917 -3.350 1.00 0.00 N ATOM 132 CE2 TRP A 8 4.999 5.218 -3.129 1.00 0.00 C ATOM 133 CE3 TRP A 8 5.520 2.965 -2.425 1.00 0.00 C ATOM 134 CZ2 TRP A 8 6.356 5.528 -3.226 1.00 0.00 C ATOM 135 CZ3 TRP A 8 6.889 3.263 -2.519 1.00 0.00 C ATOM 136 CH2 TRP A 8 7.308 4.546 -2.919 1.00 0.00 C ATOM 0 H TRP A 8 -0.132 1.932 -3.514 1.00 0.00 H new ATOM 0 HA TRP A 8 2.729 2.080 -4.337 1.00 0.00 H new ATOM 0 HB2 TRP A 8 1.343 3.140 -1.899 1.00 0.00 H new ATOM 0 HB3 TRP A 8 2.757 2.142 -1.621 1.00 0.00 H new ATOM 0 HD1 TRP A 8 1.679 5.426 -3.206 1.00 0.00 H new ATOM 0 HE1 TRP A 8 3.778 6.889 -3.655 1.00 0.00 H new ATOM 0 HE3 TRP A 8 5.203 1.979 -2.117 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 6.670 6.514 -3.534 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 7.622 2.506 -2.284 1.00 0.00 H new ATOM 0 HH2 TRP A 8 8.361 4.773 -2.989 1.00 0.00 H new ATOM 147 N ALA A 9 0.929 -0.133 -4.048 1.00 0.00 N ATOM 148 CA ALA A 9 0.572 -1.570 -3.759 1.00 0.00 C ATOM 149 C ALA A 9 0.126 -1.696 -2.294 1.00 0.00 C ATOM 150 O ALA A 9 0.268 -2.732 -1.676 1.00 0.00 O ATOM 151 CB ALA A 9 1.863 -2.305 -3.980 1.00 0.00 C ATOM 0 H ALA A 9 0.504 0.254 -4.891 1.00 0.00 H new ATOM 0 HA ALA A 9 -0.239 -1.954 -4.378 1.00 0.00 H new ATOM 0 HB1 ALA A 9 1.713 -3.369 -3.795 1.00 0.00 H new ATOM 0 HB2 ALA A 9 2.193 -2.159 -5.008 1.00 0.00 H new ATOM 0 HB3 ALA A 9 2.621 -1.921 -3.298 1.00 0.00 H new ATOM 157 N SER A 10 -0.396 -0.624 -1.740 1.00 0.00 N ATOM 158 CA SER A 10 -0.841 -0.656 -0.290 1.00 0.00 C ATOM 159 C SER A 10 0.274 -1.181 0.643 1.00 0.00 C ATOM 160 O SER A 10 -0.009 -1.684 1.715 1.00 0.00 O ATOM 161 CB SER A 10 -2.038 -1.612 -0.251 1.00 0.00 C ATOM 162 OG SER A 10 -3.190 -0.902 0.188 1.00 0.00 O ATOM 0 H SER A 10 -0.536 0.267 -2.216 1.00 0.00 H new ATOM 0 HA SER A 10 -1.089 0.347 0.058 1.00 0.00 H new ATOM 0 HB2 SER A 10 -2.212 -2.036 -1.240 1.00 0.00 H new ATOM 0 HB3 SER A 10 -1.832 -2.445 0.421 1.00 0.00 H new ATOM 0 HG SER A 10 -3.038 0.061 0.089 1.00 0.00 H new ATOM 168 N LEU A 11 1.527 -1.068 0.260 1.00 0.00 N ATOM 169 CA LEU A 11 2.629 -1.559 1.141 1.00 0.00 C ATOM 170 C LEU A 11 2.623 -0.775 2.461 1.00 0.00 C ATOM 171 O LEU A 11 2.199 0.363 2.496 1.00 0.00 O ATOM 172 CB LEU A 11 3.939 -1.251 0.387 1.00 0.00 C ATOM 173 CG LEU A 11 3.959 -1.972 -0.965 1.00 0.00 C ATOM 174 CD1 LEU A 11 5.093 -1.413 -1.826 1.00 0.00 C ATOM 175 CD2 LEU A 11 4.192 -3.470 -0.733 1.00 0.00 C ATOM 0 H LEU A 11 1.829 -0.657 -0.623 1.00 0.00 H new ATOM 0 HA LEU A 11 2.519 -2.620 1.364 1.00 0.00 H new ATOM 0 HB2 LEU A 11 4.034 -0.176 0.234 1.00 0.00 H new ATOM 0 HB3 LEU A 11 4.794 -1.565 0.986 1.00 0.00 H new ATOM 0 HG LEU A 11 3.007 -1.820 -1.474 1.00 0.00 H new ATOM 0 HD11 LEU A 11 5.107 -1.926 -2.788 1.00 0.00 H new ATOM 0 HD12 LEU A 11 4.936 -0.346 -1.986 1.00 0.00 H new ATOM 0 HD13 LEU A 11 6.045 -1.568 -1.319 1.00 0.00 H new ATOM 0 HD21 LEU A 11 4.207 -3.989 -1.692 1.00 0.00 H new ATOM 0 HD22 LEU A 11 5.146 -3.616 -0.226 1.00 0.00 H new ATOM 0 HD23 LEU A 11 3.388 -3.872 -0.116 1.00 0.00 H new ATOM 187 N TRP A 12 3.126 -1.346 3.544 1.00 0.00 N ATOM 188 CA TRP A 12 3.194 -0.613 4.842 1.00 0.00 C ATOM 189 C TRP A 12 1.785 -0.274 5.337 1.00 0.00 C ATOM 190 O TRP A 12 1.546 0.797 5.862 1.00 0.00 O ATOM 191 CB TRP A 12 3.978 0.675 4.550 1.00 0.00 C ATOM 192 CG TRP A 12 5.128 0.454 3.573 1.00 0.00 C ATOM 193 CD1 TRP A 12 5.633 1.391 2.723 1.00 0.00 C ATOM 194 CD2 TRP A 12 5.908 -0.756 3.330 1.00 0.00 C ATOM 195 NE1 TRP A 12 6.674 0.834 2.003 1.00 0.00 N ATOM 196 CE2 TRP A 12 6.881 -0.484 2.339 1.00 0.00 C ATOM 197 CE3 TRP A 12 5.870 -2.046 3.873 1.00 0.00 C ATOM 198 CZ2 TRP A 12 7.781 -1.458 1.907 1.00 0.00 C ATOM 199 CZ3 TRP A 12 6.771 -3.033 3.442 1.00 0.00 C ATOM 200 CH2 TRP A 12 7.728 -2.739 2.462 1.00 0.00 C ATOM 0 H TRP A 12 3.493 -2.297 3.573 1.00 0.00 H new ATOM 0 HA TRP A 12 3.673 -1.211 5.617 1.00 0.00 H new ATOM 0 HB2 TRP A 12 3.299 1.424 4.143 1.00 0.00 H new ATOM 0 HB3 TRP A 12 4.372 1.076 5.484 1.00 0.00 H new ATOM 0 HD1 TRP A 12 5.277 2.406 2.627 1.00 0.00 H new ATOM 0 HE1 TRP A 12 7.222 1.339 1.307 1.00 0.00 H new ATOM 0 HE3 TRP A 12 5.140 -2.285 4.632 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 8.514 -1.224 1.149 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 6.726 -4.024 3.868 1.00 0.00 H new ATOM 0 HH2 TRP A 12 8.422 -3.500 2.137 1.00 0.00 H new ATOM 211 N ASN A 13 0.857 -1.184 5.182 1.00 0.00 N ATOM 212 CA ASN A 13 -0.538 -0.926 5.650 1.00 0.00 C ATOM 213 C ASN A 13 -1.040 -2.100 6.497 1.00 0.00 C ATOM 214 O ASN A 13 -0.566 -3.204 6.282 1.00 0.00 O ATOM 215 CB ASN A 13 -1.372 -0.787 4.377 1.00 0.00 C ATOM 216 CG ASN A 13 -2.745 -0.211 4.727 1.00 0.00 C ATOM 217 OD1 ASN A 13 -2.839 0.805 5.387 1.00 0.00 O ATOM 218 ND2 ASN A 13 -3.821 -0.821 4.313 1.00 0.00 N ATOM 219 OXT ASN A 13 -1.887 -1.875 7.344 1.00 0.00 O ATOM 0 H ASN A 13 1.006 -2.096 4.751 1.00 0.00 H new ATOM 0 HA ASN A 13 -0.602 -0.035 6.274 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -0.863 -0.136 3.666 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -1.485 -1.758 3.896 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -4.741 -0.445 4.543 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -3.743 -1.674 3.759 1.00 0.00 H new TER 226 ASN A 13