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+ -170:sc= 0 (180deg=-0.0864) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 13 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -11.884 2.104 2.246 1.00 0.00 N ATOM 2 CA GLU A 1 -11.738 1.757 0.812 1.00 0.00 C ATOM 3 C GLU A 1 -10.754 0.557 0.658 1.00 0.00 C ATOM 4 O GLU A 1 -9.619 0.657 1.129 1.00 0.00 O ATOM 5 CB GLU A 1 -11.269 2.972 -0.030 1.00 0.00 C ATOM 6 CG GLU A 1 -12.321 4.090 -0.201 1.00 0.00 C ATOM 7 CD GLU A 1 -11.825 5.239 -1.082 1.00 0.00 C ATOM 8 OE1 GLU A 1 -11.200 6.183 -0.550 1.00 0.00 O ATOM 9 OE2 GLU A 1 -12.059 5.206 -2.310 1.00 0.00 O ATOM 0 H1 GLU A 1 -12.541 2.904 2.344 1.00 0.00 H new ATOM 0 H2 GLU A 1 -12.257 1.284 2.765 1.00 0.00 H new ATOM 0 H3 GLU A 1 -10.956 2.367 2.636 1.00 0.00 H new ATOM 0 HA GLU A 1 -12.717 1.466 0.430 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -10.381 3.398 0.437 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -10.972 2.618 -1.017 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -13.226 3.668 -0.638 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -12.592 4.481 0.780 1.00 0.00 H new ATOM 17 N LEU A 2 -11.015 -0.606 0.018 1.00 0.00 N ATOM 18 CA LEU A 2 -12.291 -1.022 -0.641 1.00 0.00 C ATOM 19 C LEU A 2 -12.603 -0.200 -1.935 1.00 0.00 C ATOM 20 O LEU A 2 -13.164 0.895 -1.861 1.00 0.00 O ATOM 21 CB LEU A 2 -13.531 -1.239 0.288 1.00 0.00 C ATOM 22 CG LEU A 2 -13.486 -2.428 1.294 1.00 0.00 C ATOM 23 CD1 LEU A 2 -12.580 -2.181 2.519 1.00 0.00 C ATOM 24 CD2 LEU A 2 -14.908 -2.777 1.783 1.00 0.00 C ATOM 0 H LEU A 2 -10.301 -1.330 -0.061 1.00 0.00 H new ATOM 0 HA LEU A 2 -12.078 -2.043 -0.959 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -13.686 -0.323 0.859 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -14.407 -1.371 -0.348 1.00 0.00 H new ATOM 0 HG LEU A 2 -13.053 -3.260 0.739 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -12.603 -3.055 3.171 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -11.558 -2.004 2.185 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -12.939 -1.310 3.067 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -14.857 -3.610 2.485 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -15.345 -1.910 2.279 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -15.527 -3.058 0.931 1.00 0.00 H new ATOM 36 N LEU A 3 -12.243 -0.755 -3.114 1.00 0.00 N ATOM 37 CA LEU A 3 -12.332 -0.080 -4.446 1.00 0.00 C ATOM 38 C LEU A 3 -11.586 1.292 -4.527 1.00 0.00 C ATOM 39 O LEU A 3 -12.130 2.334 -4.151 1.00 0.00 O ATOM 40 CB LEU A 3 -13.704 -0.124 -5.185 1.00 0.00 C ATOM 41 CG LEU A 3 -14.976 0.499 -4.533 1.00 0.00 C ATOM 42 CD1 LEU A 3 -15.943 1.035 -5.609 1.00 0.00 C ATOM 43 CD2 LEU A 3 -15.734 -0.509 -3.641 1.00 0.00 C ATOM 0 H LEU A 3 -11.874 -1.704 -3.177 1.00 0.00 H new ATOM 0 HA LEU A 3 -11.747 -0.758 -5.067 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -13.565 0.364 -6.150 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -13.927 -1.172 -5.387 1.00 0.00 H new ATOM 0 HG LEU A 3 -14.625 1.319 -3.907 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -16.822 1.464 -5.127 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -15.442 1.802 -6.199 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -16.250 0.218 -6.262 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -16.611 -0.026 -3.211 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -16.048 -1.363 -4.242 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -15.078 -0.851 -2.840 1.00 0.00 H new ATOM 55 N GLU A 4 -10.324 1.224 -4.990 1.00 0.00 N ATOM 56 CA GLU A 4 -9.275 2.285 -4.885 1.00 0.00 C ATOM 57 C GLU A 4 -7.882 1.597 -5.089 1.00 0.00 C ATOM 58 O GLU A 4 -7.113 2.063 -5.932 1.00 0.00 O ATOM 59 CB GLU A 4 -9.282 3.180 -3.602 1.00 0.00 C ATOM 60 CG GLU A 4 -8.161 4.241 -3.499 1.00 0.00 C ATOM 61 CD GLU A 4 -8.280 5.131 -2.262 1.00 0.00 C ATOM 62 OE1 GLU A 4 -8.017 4.646 -1.139 1.00 0.00 O ATOM 63 OE2 GLU A 4 -8.632 6.323 -2.405 1.00 0.00 O ATOM 0 H GLU A 4 -9.980 0.393 -5.472 1.00 0.00 H new ATOM 0 HA GLU A 4 -9.506 3.010 -5.665 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -10.243 3.692 -3.547 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -9.217 2.529 -2.730 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -7.194 3.737 -3.484 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -8.180 4.867 -4.391 1.00 0.00 H new ATOM 70 N LEU A 5 -7.553 0.553 -4.287 1.00 0.00 N ATOM 71 CA LEU A 5 -6.177 0.024 -4.088 1.00 0.00 C ATOM 72 C LEU A 5 -5.362 -0.295 -5.380 1.00 0.00 C ATOM 73 O LEU A 5 -5.607 -1.286 -6.074 1.00 0.00 O ATOM 74 CB LEU A 5 -6.296 -1.225 -3.157 1.00 0.00 C ATOM 75 CG LEU A 5 -4.979 -1.931 -2.714 1.00 0.00 C ATOM 76 CD1 LEU A 5 -4.075 -1.039 -1.839 1.00 0.00 C ATOM 77 CD2 LEU A 5 -5.285 -3.257 -1.990 1.00 0.00 C ATOM 0 H LEU A 5 -8.252 0.043 -3.748 1.00 0.00 H new ATOM 0 HA LEU A 5 -5.587 0.822 -3.638 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -6.832 -0.922 -2.258 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -6.917 -1.963 -3.665 1.00 0.00 H new ATOM 0 HG LEU A 5 -4.423 -2.139 -3.628 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -3.175 -1.590 -1.565 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -3.797 -0.145 -2.397 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -4.613 -0.751 -0.936 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -4.351 -3.732 -1.690 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -5.891 -3.058 -1.106 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -5.830 -3.921 -2.661 1.00 0.00 H new ATOM 89 N ASP A 6 -4.347 0.549 -5.620 1.00 0.00 N ATOM 90 CA ASP A 6 -3.161 0.193 -6.441 1.00 0.00 C ATOM 91 C ASP A 6 -1.966 0.677 -5.559 1.00 0.00 C ATOM 92 O ASP A 6 -1.687 0.037 -4.539 1.00 0.00 O ATOM 93 CB ASP A 6 -3.264 0.752 -7.893 1.00 0.00 C ATOM 94 CG ASP A 6 -4.336 0.096 -8.776 1.00 0.00 C ATOM 95 OD1 ASP A 6 -4.055 -0.959 -9.387 1.00 0.00 O ATOM 96 OD2 ASP A 6 -5.464 0.632 -8.856 1.00 0.00 O ATOM 0 H ASP A 6 -4.318 1.500 -5.254 1.00 0.00 H new ATOM 0 HA ASP A 6 -3.045 -0.869 -6.659 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -3.466 1.822 -7.839 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -2.295 0.635 -8.379 1.00 0.00 H new ATOM 101 N LYS A 7 -1.337 1.834 -5.874 1.00 0.00 N ATOM 102 CA LYS A 7 -0.703 2.745 -4.870 1.00 0.00 C ATOM 103 C LYS A 7 0.617 2.238 -4.209 1.00 0.00 C ATOM 104 O LYS A 7 0.830 1.033 -4.043 1.00 0.00 O ATOM 105 CB LYS A 7 -1.705 3.313 -3.801 1.00 0.00 C ATOM 106 CG LYS A 7 -3.124 3.747 -4.309 1.00 0.00 C ATOM 107 CD LYS A 7 -4.160 4.915 -4.364 1.00 0.00 C ATOM 108 CE LYS A 7 -4.873 4.960 -5.736 1.00 0.00 C ATOM 109 NZ LYS A 7 -5.839 6.069 -5.818 1.00 0.00 N ATOM 0 H LYS A 7 -1.250 2.170 -6.833 1.00 0.00 H new ATOM 0 HA LYS A 7 -0.389 3.577 -5.500 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -1.840 2.556 -3.028 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -1.238 4.175 -3.325 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -3.029 3.519 -5.371 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -3.738 2.962 -3.868 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -4.897 4.789 -3.571 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -3.654 5.863 -4.182 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -4.131 5.066 -6.527 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -5.389 4.016 -5.908 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -6.414 5.966 -6.679 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -6.459 6.052 -4.983 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -5.327 6.974 -5.850 1.00 0.00 H new ATOM 123 N TRP A 8 1.493 3.187 -3.802 1.00 0.00 N ATOM 124 CA TRP A 8 2.766 2.906 -3.058 1.00 0.00 C ATOM 125 C TRP A 8 3.964 2.328 -3.893 1.00 0.00 C ATOM 126 O TRP A 8 5.118 2.619 -3.569 1.00 0.00 O ATOM 127 CB TRP A 8 2.527 2.156 -1.707 1.00 0.00 C ATOM 128 CG TRP A 8 3.505 2.484 -0.570 1.00 0.00 C ATOM 129 CD1 TRP A 8 4.816 1.977 -0.426 1.00 0.00 C ATOM 130 CD2 TRP A 8 3.299 3.282 0.549 1.00 0.00 C ATOM 131 NE1 TRP A 8 5.441 2.455 0.740 1.00 0.00 N ATOM 132 CE2 TRP A 8 4.480 3.255 1.332 1.00 0.00 C ATOM 133 CE3 TRP A 8 2.166 4.022 0.984 1.00 0.00 C ATOM 134 CZ2 TRP A 8 4.538 3.966 2.556 1.00 0.00 C ATOM 135 CZ3 TRP A 8 2.248 4.713 2.195 1.00 0.00 C ATOM 136 CH2 TRP A 8 3.415 4.686 2.968 1.00 0.00 C ATOM 0 H TRP A 8 1.344 4.181 -3.977 1.00 0.00 H new ATOM 0 HA TRP A 8 3.126 3.905 -2.811 1.00 0.00 H new ATOM 0 HB2 TRP A 8 1.516 2.379 -1.365 1.00 0.00 H new ATOM 0 HB3 TRP A 8 2.570 1.084 -1.898 1.00 0.00 H new ATOM 0 HD1 TRP A 8 5.283 1.302 -1.128 1.00 0.00 H new ATOM 0 HE1 TRP A 8 6.385 2.257 1.072 1.00 0.00 H new ATOM 0 HE3 TRP A 8 1.263 4.049 0.392 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 5.434 3.951 3.159 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 1.396 5.278 2.541 1.00 0.00 H new ATOM 0 HH2 TRP A 8 3.447 5.232 3.899 1.00 0.00 H new ATOM 147 N ALA A 9 3.698 1.528 -4.945 1.00 0.00 N ATOM 148 CA ALA A 9 4.721 0.840 -5.775 1.00 0.00 C ATOM 149 C ALA A 9 5.747 1.663 -6.618 1.00 0.00 C ATOM 150 O ALA A 9 6.609 1.039 -7.230 1.00 0.00 O ATOM 151 CB ALA A 9 3.901 -0.032 -6.756 1.00 0.00 C ATOM 0 H ALA A 9 2.745 1.334 -5.253 1.00 0.00 H new ATOM 0 HA ALA A 9 5.375 0.343 -5.058 1.00 0.00 H new ATOM 0 HB1 ALA A 9 4.579 -0.579 -7.411 1.00 0.00 H new ATOM 0 HB2 ALA A 9 3.292 -0.739 -6.193 1.00 0.00 H new ATOM 0 HB3 ALA A 9 3.253 0.607 -7.356 1.00 0.00 H new ATOM 157 N SER A 10 5.692 3.005 -6.682 1.00 0.00 N ATOM 158 CA SER A 10 5.514 3.736 -7.967 1.00 0.00 C ATOM 159 C SER A 10 6.399 3.445 -9.228 1.00 0.00 C ATOM 160 O SER A 10 5.836 3.020 -10.237 1.00 0.00 O ATOM 161 CB SER A 10 5.350 5.253 -7.671 1.00 0.00 C ATOM 162 OG SER A 10 4.199 5.768 -8.330 1.00 0.00 O ATOM 0 H SER A 10 5.767 3.612 -5.866 1.00 0.00 H new ATOM 0 HA SER A 10 4.610 3.268 -8.356 1.00 0.00 H new ATOM 0 HB2 SER A 10 5.263 5.412 -6.596 1.00 0.00 H new ATOM 0 HB3 SER A 10 6.238 5.792 -8.002 1.00 0.00 H new ATOM 0 HG SER A 10 4.109 6.724 -8.132 1.00 0.00 H new ATOM 168 N LEU A 11 7.693 3.814 -9.360 1.00 0.00 N ATOM 169 CA LEU A 11 8.856 2.945 -8.985 1.00 0.00 C ATOM 170 C LEU A 11 8.805 1.468 -9.535 1.00 0.00 C ATOM 171 O LEU A 11 7.736 0.859 -9.590 1.00 0.00 O ATOM 172 CB LEU A 11 9.237 3.163 -7.482 1.00 0.00 C ATOM 173 CG LEU A 11 10.657 2.824 -6.935 1.00 0.00 C ATOM 174 CD1 LEU A 11 10.887 1.329 -6.647 1.00 0.00 C ATOM 175 CD2 LEU A 11 11.819 3.428 -7.748 1.00 0.00 C ATOM 0 H LEU A 11 7.972 4.723 -9.729 1.00 0.00 H new ATOM 0 HA LEU A 11 9.729 3.282 -9.543 1.00 0.00 H new ATOM 0 HB2 LEU A 11 9.057 4.215 -7.261 1.00 0.00 H new ATOM 0 HB3 LEU A 11 8.526 2.587 -6.890 1.00 0.00 H new ATOM 0 HG LEU A 11 10.668 3.329 -5.969 1.00 0.00 H new ATOM 0 HD11 LEU A 11 11.899 1.183 -6.270 1.00 0.00 H new ATOM 0 HD12 LEU A 11 10.169 0.988 -5.901 1.00 0.00 H new ATOM 0 HD13 LEU A 11 10.755 0.757 -7.566 1.00 0.00 H new ATOM 0 HD21 LEU A 11 12.768 3.140 -7.295 1.00 0.00 H new ATOM 0 HD22 LEU A 11 11.778 3.057 -8.772 1.00 0.00 H new ATOM 0 HD23 LEU A 11 11.734 4.515 -7.753 1.00 0.00 H new ATOM 187 N TRP A 12 9.951 0.918 -9.992 1.00 0.00 N ATOM 188 CA TRP A 12 10.102 -0.460 -10.570 1.00 0.00 C ATOM 189 C TRP A 12 8.897 -1.111 -11.328 1.00 0.00 C ATOM 190 O TRP A 12 8.044 -1.764 -10.717 1.00 0.00 O ATOM 191 CB TRP A 12 10.857 -1.441 -9.622 1.00 0.00 C ATOM 192 CG TRP A 12 10.219 -2.050 -8.353 1.00 0.00 C ATOM 193 CD1 TRP A 12 9.013 -1.716 -7.691 1.00 0.00 C ATOM 194 CD2 TRP A 12 10.772 -3.070 -7.589 1.00 0.00 C ATOM 195 NE1 TRP A 12 8.803 -2.498 -6.540 1.00 0.00 N ATOM 196 CE2 TRP A 12 9.907 -3.330 -6.497 1.00 0.00 C ATOM 197 CE3 TRP A 12 11.975 -3.811 -7.741 1.00 0.00 C ATOM 198 CZ2 TRP A 12 10.236 -4.330 -5.548 1.00 0.00 C ATOM 199 CZ3 TRP A 12 12.277 -4.794 -6.795 1.00 0.00 C ATOM 200 CH2 TRP A 12 11.423 -5.049 -5.717 1.00 0.00 C ATOM 0 H TRP A 12 10.834 1.428 -9.974 1.00 0.00 H new ATOM 0 HA TRP A 12 10.748 -0.246 -11.421 1.00 0.00 H new ATOM 0 HB2 TRP A 12 11.178 -2.280 -10.239 1.00 0.00 H new ATOM 0 HB3 TRP A 12 11.758 -0.922 -9.296 1.00 0.00 H new ATOM 0 HD1 TRP A 12 8.332 -0.949 -8.030 1.00 0.00 H new ATOM 0 HE1 TRP A 12 8.019 -2.460 -5.889 1.00 0.00 H new ATOM 0 HE3 TRP A 12 12.641 -3.619 -8.569 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 9.583 -4.532 -4.712 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 13.186 -5.367 -6.898 1.00 0.00 H new ATOM 0 HH2 TRP A 12 11.685 -5.815 -5.002 1.00 0.00 H new ATOM 211 N ASN A 13 8.823 -0.889 -12.654 1.00 0.00 N ATOM 212 CA ASN A 13 7.663 -1.308 -13.486 1.00 0.00 C ATOM 213 C ASN A 13 8.142 -1.595 -14.927 1.00 0.00 C ATOM 214 O ASN A 13 8.674 -0.682 -15.603 1.00 0.00 O ATOM 215 CB ASN A 13 6.461 -0.316 -13.412 1.00 0.00 C ATOM 216 CG ASN A 13 6.701 1.149 -13.843 1.00 0.00 C ATOM 217 OD1 ASN A 13 6.578 1.501 -15.015 1.00 0.00 O ATOM 218 ND2 ASN A 13 7.036 2.027 -12.910 1.00 0.00 N ATOM 219 OXT ASN A 13 7.958 -2.738 -15.401 1.00 0.00 O ATOM 0 H ASN A 13 9.557 -0.418 -13.182 1.00 0.00 H new ATOM 0 HA ASN A 13 7.259 -2.233 -13.074 1.00 0.00 H new ATOM 0 HB2 ASN A 13 5.658 -0.718 -14.029 1.00 0.00 H new ATOM 0 HB3 ASN A 13 6.099 -0.306 -12.384 1.00 0.00 H new ATOM 0 HD21 ASN A 13 7.194 3.003 -13.161 1.00 0.00 H new ATOM 0 HD22 ASN A 13 7.136 1.727 -11.940 1.00 0.00 H new TER 226 ASN A 13