USER MOD reduce.3.24.130724 H: found=0, std=0, add=124, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 124 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+ 159:sc= -0.117 (180deg=-1) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 ASN : amide:sc= 0 X(o=0,f=-0.057) USER MOD Single : A 6 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.0859) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -7.138 -8.030 8.655 1.00 1.00 N ATOM 2 CA GLU A 1 -6.843 -7.308 7.386 1.00 1.00 C ATOM 3 C GLU A 1 -5.789 -6.240 7.648 1.00 1.00 C ATOM 4 O GLU A 1 -5.720 -5.229 6.949 1.00 1.00 O ATOM 5 CB GLU A 1 -8.130 -6.669 6.856 1.00 1.00 C ATOM 6 CG GLU A 1 -8.672 -5.661 7.874 1.00 1.00 C ATOM 7 CD GLU A 1 -9.988 -5.077 7.368 1.00 1.00 C ATOM 8 OE1 GLU A 1 -10.333 -5.348 6.230 1.00 1.00 O ATOM 9 OE2 GLU A 1 -10.630 -4.369 8.126 1.00 1.00 O ATOM 0 H1 GLU A 1 -8.068 -8.491 8.584 1.00 1.00 H new ATOM 0 H2 GLU A 1 -6.407 -8.750 8.823 1.00 1.00 H new ATOM 0 H3 GLU A 1 -7.146 -7.354 9.445 1.00 1.00 H new ATOM 0 HA GLU A 1 -6.462 -8.005 6.640 1.00 1.00 H new ATOM 0 HB2 GLU A 1 -7.934 -6.170 5.907 1.00 1.00 H new ATOM 0 HB3 GLU A 1 -8.876 -7.440 6.663 1.00 1.00 H new ATOM 0 HG2 GLU A 1 -8.826 -6.148 8.837 1.00 1.00 H new ATOM 0 HG3 GLU A 1 -7.946 -4.864 8.033 1.00 1.00 H new ATOM 18 N LEU A 2 -4.960 -6.472 8.660 1.00 1.00 N ATOM 19 CA LEU A 2 -3.907 -5.527 9.006 1.00 1.00 C ATOM 20 C LEU A 2 -2.890 -5.422 7.873 1.00 1.00 C ATOM 21 O LEU A 2 -2.406 -4.336 7.554 1.00 1.00 O ATOM 22 CB LEU A 2 -3.200 -5.982 10.283 1.00 1.00 C ATOM 23 CG LEU A 2 -4.146 -5.859 11.486 1.00 1.00 C ATOM 24 CD1 LEU A 2 -3.519 -6.586 12.680 1.00 1.00 C ATOM 25 CD2 LEU A 2 -4.377 -4.378 11.848 1.00 1.00 C ATOM 0 H LEU A 2 -4.997 -7.302 9.252 1.00 1.00 H new ATOM 0 HA LEU A 2 -4.360 -4.549 9.167 1.00 1.00 H new ATOM 0 HB2 LEU A 2 -2.869 -7.015 10.176 1.00 1.00 H new ATOM 0 HB3 LEU A 2 -2.308 -5.377 10.449 1.00 1.00 H new ATOM 0 HG LEU A 2 -5.108 -6.305 11.233 1.00 1.00 H new ATOM 0 HD11 LEU A 2 -4.181 -6.507 13.543 1.00 1.00 H new ATOM 0 HD12 LEU A 2 -3.373 -7.637 12.430 1.00 1.00 H new ATOM 0 HD13 LEU A 2 -2.557 -6.132 12.918 1.00 1.00 H new ATOM 0 HD21 LEU A 2 -5.050 -4.313 12.703 1.00 1.00 H new ATOM 0 HD22 LEU A 2 -3.424 -3.912 12.100 1.00 1.00 H new ATOM 0 HD23 LEU A 2 -4.820 -3.860 10.997 1.00 1.00 H new ATOM 37 N TYR A 3 -2.571 -6.566 7.277 1.00 1.00 N ATOM 38 CA TYR A 3 -1.602 -6.612 6.188 1.00 1.00 C ATOM 39 C TYR A 3 -2.057 -5.753 5.012 1.00 1.00 C ATOM 40 O TYR A 3 -1.246 -5.071 4.384 1.00 1.00 O ATOM 41 CB TYR A 3 -1.408 -8.054 5.717 1.00 1.00 C ATOM 42 CG TYR A 3 -0.853 -8.883 6.850 1.00 1.00 C ATOM 43 CD1 TYR A 3 -1.725 -9.475 7.773 1.00 1.00 C ATOM 44 CD2 TYR A 3 0.529 -9.066 6.977 1.00 1.00 C ATOM 45 CE1 TYR A 3 -1.216 -10.249 8.822 1.00 1.00 C ATOM 46 CE2 TYR A 3 1.039 -9.841 8.027 1.00 1.00 C ATOM 47 CZ TYR A 3 0.166 -10.432 8.950 1.00 1.00 C ATOM 48 OH TYR A 3 0.668 -11.199 9.981 1.00 1.00 O ATOM 0 H TYR A 3 -2.968 -7.471 7.529 1.00 1.00 H new ATOM 0 HA TYR A 3 -0.657 -6.218 6.563 1.00 1.00 H new ATOM 0 HB2 TYR A 3 -2.358 -8.469 5.380 1.00 1.00 H new ATOM 0 HB3 TYR A 3 -0.728 -8.081 4.865 1.00 1.00 H new ATOM 0 HD1 TYR A 3 -2.791 -9.334 7.675 1.00 1.00 H new ATOM 0 HD2 TYR A 3 1.202 -8.610 6.266 1.00 1.00 H new ATOM 0 HE1 TYR A 3 -1.889 -10.705 9.533 1.00 1.00 H new ATOM 0 HE2 TYR A 3 2.105 -9.983 8.125 1.00 1.00 H new ATOM 0 HH TYR A 3 1.646 -11.225 9.924 1.00 1.00 H new ATOM 58 N GLU A 4 -3.351 -5.792 4.712 1.00 1.00 N ATOM 59 CA GLU A 4 -3.881 -5.013 3.599 1.00 1.00 C ATOM 60 C GLU A 4 -3.731 -3.521 3.879 1.00 1.00 C ATOM 61 O GLU A 4 -4.644 -2.877 4.396 1.00 1.00 O ATOM 62 CB GLU A 4 -5.357 -5.356 3.374 1.00 1.00 C ATOM 63 CG GLU A 4 -5.873 -4.597 2.151 1.00 1.00 C ATOM 64 CD GLU A 4 -7.300 -5.033 1.831 1.00 1.00 C ATOM 65 OE1 GLU A 4 -7.723 -6.042 2.369 1.00 1.00 O ATOM 66 OE2 GLU A 4 -7.948 -4.350 1.056 1.00 1.00 O ATOM 0 H GLU A 4 -4.043 -6.346 5.216 1.00 1.00 H new ATOM 0 HA GLU A 4 -3.317 -5.260 2.700 1.00 1.00 H new ATOM 0 HB2 GLU A 4 -5.474 -6.430 3.226 1.00 1.00 H new ATOM 0 HB3 GLU A 4 -5.942 -5.090 4.254 1.00 1.00 H new ATOM 0 HG2 GLU A 4 -5.845 -3.524 2.340 1.00 1.00 H new ATOM 0 HG3 GLU A 4 -5.225 -4.786 1.295 1.00 1.00 H new ATOM 73 N ASN A 5 -2.565 -2.983 3.539 1.00 1.00 N ATOM 74 CA ASN A 5 -2.289 -1.566 3.759 1.00 1.00 C ATOM 75 C ASN A 5 -1.178 -1.086 2.831 1.00 1.00 C ATOM 76 O ASN A 5 -0.111 -1.697 2.762 1.00 1.00 O ATOM 77 CB ASN A 5 -1.874 -1.334 5.212 1.00 1.00 C ATOM 78 CG ASN A 5 -1.825 0.162 5.506 1.00 1.00 C ATOM 79 OD1 ASN A 5 -0.746 0.754 5.544 1.00 1.00 O ATOM 80 ND2 ASN A 5 -2.940 0.809 5.711 1.00 1.00 N ATOM 0 H ASN A 5 -1.798 -3.503 3.112 1.00 1.00 H new ATOM 0 HA ASN A 5 -3.197 -1.002 3.545 1.00 1.00 H new ATOM 0 HB2 ASN A 5 -2.580 -1.822 5.883 1.00 1.00 H new ATOM 0 HB3 ASN A 5 -0.897 -1.782 5.396 1.00 1.00 H new ATOM 0 HD21 ASN A 5 -2.920 1.810 5.904 1.00 1.00 H new ATOM 0 HD22 ASN A 5 -3.831 0.313 5.678 1.00 1.00 H new ATOM 87 N LYS A 6 -1.432 0.009 2.124 1.00 1.00 N ATOM 88 CA LYS A 6 -0.438 0.561 1.209 1.00 1.00 C ATOM 89 C LYS A 6 0.753 1.109 1.990 1.00 1.00 C ATOM 90 O LYS A 6 0.593 1.556 3.125 1.00 1.00 O ATOM 91 CB LYS A 6 -1.055 1.704 0.397 1.00 1.00 C ATOM 92 CG LYS A 6 -2.420 1.265 -0.139 1.00 1.00 C ATOM 93 CD LYS A 6 -2.959 2.311 -1.118 1.00 1.00 C ATOM 94 CE LYS A 6 -4.358 1.893 -1.577 1.00 1.00 C ATOM 95 NZ LYS A 6 -4.246 0.752 -2.530 1.00 1.00 N ATOM 0 H LYS A 6 -2.309 0.529 2.165 1.00 1.00 H new ATOM 0 HA LYS A 6 -0.106 -0.235 0.543 1.00 1.00 H new ATOM 0 HB2 LYS A 6 -1.165 2.591 1.021 1.00 1.00 H new ATOM 0 HB3 LYS A 6 -0.397 1.975 -0.429 1.00 1.00 H new ATOM 0 HG2 LYS A 6 -2.331 0.300 -0.638 1.00 1.00 H new ATOM 0 HG3 LYS A 6 -3.119 1.134 0.687 1.00 1.00 H new ATOM 0 HD2 LYS A 6 -2.997 3.290 -0.639 1.00 1.00 H new ATOM 0 HD3 LYS A 6 -2.293 2.401 -1.976 1.00 1.00 H new ATOM 0 HE2 LYS A 6 -4.964 1.605 -0.718 1.00 1.00 H new ATOM 0 HE3 LYS A 6 -4.862 2.733 -2.056 1.00 1.00 H new ATOM 0 HZ1 LYS A 6 -5.171 0.576 -2.972 1.00 1.00 H new ATOM 0 HZ2 LYS A 6 -3.549 0.982 -3.267 1.00 1.00 H new ATOM 0 HZ3 LYS A 6 -3.940 -0.100 -2.017 1.00 1.00 H new ATOM 109 N PRO A 7 1.930 1.126 1.412 1.00 1.00 N ATOM 110 CA PRO A 7 3.125 1.684 2.089 1.00 1.00 C ATOM 111 C PRO A 7 3.177 3.183 1.840 1.00 1.00 C ATOM 112 O PRO A 7 2.309 3.924 2.299 1.00 1.00 O ATOM 113 CB PRO A 7 4.262 0.957 1.386 1.00 1.00 C ATOM 114 CG PRO A 7 3.794 0.897 -0.026 1.00 1.00 C ATOM 115 CD PRO A 7 2.281 0.634 0.060 1.00 1.00 C ATOM 0 HA PRO A 7 3.150 1.552 3.171 1.00 1.00 H new ATOM 0 HB2 PRO A 7 5.204 1.497 1.477 1.00 1.00 H new ATOM 0 HB3 PRO A 7 4.423 -0.038 1.801 1.00 1.00 H new ATOM 0 HG2 PRO A 7 4.002 1.830 -0.550 1.00 1.00 H new ATOM 0 HG3 PRO A 7 4.301 0.103 -0.575 1.00 1.00 H new ATOM 0 HD2 PRO A 7 1.734 1.168 -0.717 1.00 1.00 H new ATOM 0 HD3 PRO A 7 2.049 -0.425 -0.056 1.00 1.00 H new ATOM 123 N ARG A 8 4.165 3.625 1.071 1.00 1.00 N ATOM 124 CA ARG A 8 4.262 5.031 0.727 1.00 1.00 C ATOM 125 C ARG A 8 3.389 5.287 -0.491 1.00 1.00 C ATOM 126 O ARG A 8 2.169 5.152 -0.426 1.00 1.00 O ATOM 127 CB ARG A 8 5.716 5.418 0.441 1.00 1.00 C ATOM 128 CG ARG A 8 6.530 5.348 1.736 1.00 1.00 C ATOM 129 CD ARG A 8 7.991 5.685 1.437 1.00 1.00 C ATOM 130 NE ARG A 8 8.799 5.569 2.648 1.00 1.00 N ATOM 131 CZ ARG A 8 9.014 6.610 3.452 1.00 1.00 C ATOM 132 NH1 ARG A 8 8.487 7.772 3.179 1.00 1.00 N ATOM 133 NH2 ARG A 8 9.745 6.460 4.522 1.00 1.00 N ATOM 0 H ARG A 8 4.900 3.036 0.680 1.00 1.00 H new ATOM 0 HA ARG A 8 3.919 5.641 1.563 1.00 1.00 H new ATOM 0 HB2 ARG A 8 6.142 4.747 -0.305 1.00 1.00 H new ATOM 0 HB3 ARG A 8 5.760 6.425 0.026 1.00 1.00 H new ATOM 0 HG2 ARG A 8 6.127 6.046 2.470 1.00 1.00 H new ATOM 0 HG3 ARG A 8 6.457 4.351 2.171 1.00 1.00 H new ATOM 0 HD2 ARG A 8 8.376 5.013 0.670 1.00 1.00 H new ATOM 0 HD3 ARG A 8 8.063 6.697 1.040 1.00 1.00 H new ATOM 0 HE ARG A 8 9.210 4.666 2.885 1.00 1.00 H new ATOM 0 HH11 ARG A 8 7.908 7.887 2.347 1.00 1.00 H new ATOM 0 HH12 ARG A 8 8.654 8.566 3.797 1.00 1.00 H new ATOM 0 HH21 ARG A 8 10.149 5.549 4.740 1.00 1.00 H new ATOM 0 HH22 ARG A 8 9.913 7.254 5.141 1.00 1.00 H new ATOM 147 N ARG A 9 4.029 5.617 -1.609 1.00 1.00 N ATOM 148 CA ARG A 9 3.320 5.842 -2.865 1.00 1.00 C ATOM 149 C ARG A 9 3.404 4.557 -3.701 1.00 1.00 C ATOM 150 O ARG A 9 4.474 4.242 -4.222 1.00 1.00 O ATOM 151 CB ARG A 9 3.973 7.003 -3.636 1.00 1.00 C ATOM 152 CG ARG A 9 3.493 8.347 -3.073 1.00 1.00 C ATOM 153 CD ARG A 9 3.772 8.409 -1.571 1.00 1.00 C ATOM 154 NE ARG A 9 3.651 9.780 -1.093 1.00 1.00 N ATOM 155 CZ ARG A 9 4.603 10.677 -1.329 1.00 1.00 C ATOM 156 NH1 ARG A 9 5.674 10.331 -1.989 1.00 1.00 N ATOM 157 NH2 ARG A 9 4.463 11.902 -0.904 1.00 1.00 N ATOM 0 H ARG A 9 5.040 5.735 -1.671 1.00 1.00 H new ATOM 0 HA ARG A 9 2.279 6.097 -2.665 1.00 1.00 H new ATOM 0 HB2 ARG A 9 5.058 6.935 -3.560 1.00 1.00 H new ATOM 0 HB3 ARG A 9 3.722 6.933 -4.695 1.00 1.00 H new ATOM 0 HG2 ARG A 9 4.001 9.167 -3.581 1.00 1.00 H new ATOM 0 HG3 ARG A 9 2.426 8.469 -3.259 1.00 1.00 H new ATOM 0 HD2 ARG A 9 3.072 7.767 -1.037 1.00 1.00 H new ATOM 0 HD3 ARG A 9 4.773 8.031 -1.364 1.00 1.00 H new ATOM 0 HE ARG A 9 2.821 10.056 -0.568 1.00 1.00 H new ATOM 0 HH11 ARG A 9 5.780 9.373 -2.323 1.00 1.00 H new ATOM 0 HH12 ARG A 9 6.405 11.018 -2.171 1.00 1.00 H new ATOM 0 HH21 ARG A 9 3.623 12.171 -0.391 1.00 1.00 H new ATOM 0 HH22 ARG A 9 5.193 12.591 -1.085 1.00 1.00 H new ATOM 171 N PRO A 10 2.342 3.790 -3.843 1.00 1.00 N ATOM 172 CA PRO A 10 2.410 2.530 -4.636 1.00 1.00 C ATOM 173 C PRO A 10 2.944 2.779 -6.048 1.00 1.00 C ATOM 174 O PRO A 10 2.689 3.826 -6.644 1.00 1.00 O ATOM 175 CB PRO A 10 0.959 2.017 -4.667 1.00 1.00 C ATOM 176 CG PRO A 10 0.279 2.676 -3.506 1.00 1.00 C ATOM 177 CD PRO A 10 0.993 4.011 -3.279 1.00 1.00 C ATOM 0 HA PRO A 10 3.096 1.806 -4.195 1.00 1.00 H new ATOM 0 HB2 PRO A 10 0.471 2.276 -5.607 1.00 1.00 H new ATOM 0 HB3 PRO A 10 0.924 0.931 -4.578 1.00 1.00 H new ATOM 0 HG2 PRO A 10 -0.779 2.834 -3.716 1.00 1.00 H new ATOM 0 HG3 PRO A 10 0.338 2.049 -2.616 1.00 1.00 H new ATOM 0 HD2 PRO A 10 0.479 4.830 -3.781 1.00 1.00 H new ATOM 0 HD3 PRO A 10 1.039 4.265 -2.220 1.00 1.00 H new ATOM 185 N TYR A 11 3.696 1.813 -6.569 1.00 1.00 N ATOM 186 CA TYR A 11 4.275 1.938 -7.901 1.00 1.00 C ATOM 187 C TYR A 11 3.194 2.190 -8.951 1.00 1.00 C ATOM 188 O TYR A 11 3.495 2.366 -10.132 1.00 1.00 O ATOM 189 CB TYR A 11 5.058 0.668 -8.253 1.00 1.00 C ATOM 190 CG TYR A 11 5.580 0.773 -9.668 1.00 1.00 C ATOM 191 CD1 TYR A 11 6.707 1.554 -9.935 1.00 1.00 C ATOM 192 CD2 TYR A 11 4.935 0.091 -10.709 1.00 1.00 C ATOM 193 CE1 TYR A 11 7.194 1.659 -11.244 1.00 1.00 C ATOM 194 CE2 TYR A 11 5.423 0.194 -12.019 1.00 1.00 C ATOM 195 CZ TYR A 11 6.551 0.979 -12.286 1.00 1.00 C ATOM 196 OH TYR A 11 7.025 1.089 -13.577 1.00 1.00 O ATOM 0 H TYR A 11 3.917 0.940 -6.091 1.00 1.00 H new ATOM 0 HA TYR A 11 4.952 2.792 -7.897 1.00 1.00 H new ATOM 0 HB2 TYR A 11 5.887 0.534 -7.557 1.00 1.00 H new ATOM 0 HB3 TYR A 11 4.415 -0.207 -8.155 1.00 1.00 H new ATOM 0 HD1 TYR A 11 7.203 2.077 -9.131 1.00 1.00 H new ATOM 0 HD2 TYR A 11 4.064 -0.513 -10.502 1.00 1.00 H new ATOM 0 HE1 TYR A 11 8.065 2.264 -11.450 1.00 1.00 H new ATOM 0 HE2 TYR A 11 4.929 -0.332 -12.822 1.00 1.00 H new ATOM 0 HH TYR A 11 6.465 0.554 -14.178 1.00 1.00 H new ATOM 206 N ILE A 12 1.937 2.223 -8.516 1.00 1.00 N ATOM 207 CA ILE A 12 0.832 2.468 -9.435 1.00 1.00 C ATOM 208 C ILE A 12 0.965 3.859 -10.053 1.00 1.00 C ATOM 209 O ILE A 12 0.757 4.035 -11.254 1.00 1.00 O ATOM 210 CB ILE A 12 -0.504 2.365 -8.687 1.00 1.00 C ATOM 211 CG1 ILE A 12 -0.740 0.910 -8.262 1.00 1.00 C ATOM 212 CG2 ILE A 12 -1.651 2.818 -9.602 1.00 1.00 C ATOM 213 CD1 ILE A 12 -1.956 0.840 -7.337 1.00 1.00 C ATOM 0 H ILE A 12 1.661 2.085 -7.544 1.00 1.00 H new ATOM 0 HA ILE A 12 0.860 1.719 -10.226 1.00 1.00 H new ATOM 0 HB ILE A 12 -0.471 3.006 -7.806 1.00 1.00 H new ATOM 0 HG12 ILE A 12 -0.901 0.285 -9.140 1.00 1.00 H new ATOM 0 HG13 ILE A 12 0.141 0.521 -7.752 1.00 1.00 H new ATOM 0 HG21 ILE A 12 -2.596 2.742 -9.065 1.00 1.00 H new ATOM 0 HG22 ILE A 12 -1.488 3.852 -9.905 1.00 1.00 H new ATOM 0 HG23 ILE A 12 -1.684 2.181 -10.486 1.00 1.00 H new ATOM 0 HD11 ILE A 12 -2.124 -0.194 -7.035 1.00 1.00 H new ATOM 0 HD12 ILE A 12 -1.776 1.452 -6.453 1.00 1.00 H new ATOM 0 HD13 ILE A 12 -2.835 1.212 -7.863 1.00 1.00 H new ATOM 225 N LEU A 13 1.303 4.838 -9.219 1.00 1.00 N ATOM 226 CA LEU A 13 1.457 6.218 -9.676 1.00 1.00 C ATOM 227 C LEU A 13 0.147 6.745 -10.252 1.00 1.00 C ATOM 228 O LEU A 13 -0.203 6.339 -11.348 1.00 1.00 O ATOM 229 CB LEU A 13 2.566 6.305 -10.734 1.00 1.00 C ATOM 230 CG LEU A 13 2.833 7.770 -11.111 1.00 1.00 C ATOM 231 CD1 LEU A 13 3.348 8.557 -9.891 1.00 1.00 C ATOM 232 CD2 LEU A 13 3.873 7.806 -12.237 1.00 1.00 C ATOM 233 OXT LEU A 13 -0.485 7.553 -9.591 1.00 1.00 O ATOM 0 H LEU A 13 1.476 4.703 -8.223 1.00 1.00 H new ATOM 0 HA LEU A 13 1.732 6.833 -8.819 1.00 1.00 H new ATOM 0 HB2 LEU A 13 3.479 5.849 -10.351 1.00 1.00 H new ATOM 0 HB3 LEU A 13 2.276 5.742 -11.621 1.00 1.00 H new ATOM 0 HG LEU A 13 1.905 8.234 -11.446 1.00 1.00 H new ATOM 0 HD11 LEU A 13 3.532 9.593 -10.177 1.00 1.00 H new ATOM 0 HD12 LEU A 13 2.602 8.527 -9.097 1.00 1.00 H new ATOM 0 HD13 LEU A 13 4.276 8.109 -9.534 1.00 1.00 H new ATOM 0 HD21 LEU A 13 4.072 8.841 -12.515 1.00 1.00 H new ATOM 0 HD22 LEU A 13 4.796 7.338 -11.895 1.00 1.00 H new ATOM 0 HD23 LEU A 13 3.491 7.265 -13.103 1.00 1.00 H new TER 245 LEU A 13