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+ 161:sc= -0.194 (180deg=-0.825) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 ASN : amide:sc= -5.59! K(o=-5.6!,f=-0.99) USER MOD Single : A 6 LYS NZ :NH3+ -152:sc= -0.1 (180deg=-0.584) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -3.351 -5.288 7.491 1.00 1.00 N ATOM 2 CA GLU A 1 -2.176 -4.534 6.973 1.00 1.00 C ATOM 3 C GLU A 1 -1.642 -3.606 8.061 1.00 1.00 C ATOM 4 O GLU A 1 -1.936 -2.410 8.068 1.00 1.00 O ATOM 5 CB GLU A 1 -2.595 -3.719 5.744 1.00 1.00 C ATOM 6 CG GLU A 1 -3.982 -3.115 5.976 1.00 1.00 C ATOM 7 CD GLU A 1 -4.359 -2.213 4.807 1.00 1.00 C ATOM 8 OE1 GLU A 1 -3.504 -1.974 3.968 1.00 1.00 O ATOM 9 OE2 GLU A 1 -5.489 -1.756 4.777 1.00 1.00 O ATOM 0 H1 GLU A 1 -3.902 -5.663 6.693 1.00 1.00 H new ATOM 0 H2 GLU A 1 -3.023 -6.076 8.086 1.00 1.00 H new ATOM 0 H3 GLU A 1 -3.949 -4.653 8.057 1.00 1.00 H new ATOM 0 HA GLU A 1 -1.390 -5.233 6.687 1.00 1.00 H new ATOM 0 HB2 GLU A 1 -1.870 -2.928 5.556 1.00 1.00 H new ATOM 0 HB3 GLU A 1 -2.608 -4.356 4.860 1.00 1.00 H new ATOM 0 HG2 GLU A 1 -4.720 -3.910 6.086 1.00 1.00 H new ATOM 0 HG3 GLU A 1 -3.988 -2.543 6.904 1.00 1.00 H new ATOM 18 N LEU A 2 -0.860 -4.162 8.980 1.00 1.00 N ATOM 19 CA LEU A 2 -0.299 -3.368 10.065 1.00 1.00 C ATOM 20 C LEU A 2 0.703 -2.361 9.512 1.00 1.00 C ATOM 21 O LEU A 2 0.724 -1.202 9.924 1.00 1.00 O ATOM 22 CB LEU A 2 0.405 -4.274 11.081 1.00 1.00 C ATOM 23 CG LEU A 2 -0.626 -5.157 11.804 1.00 1.00 C ATOM 24 CD1 LEU A 2 0.109 -6.226 12.617 1.00 1.00 C ATOM 25 CD2 LEU A 2 -1.505 -4.305 12.745 1.00 1.00 C ATOM 0 H LEU A 2 -0.603 -5.149 8.996 1.00 1.00 H new ATOM 0 HA LEU A 2 -1.113 -2.839 10.560 1.00 1.00 H new ATOM 0 HB2 LEU A 2 1.140 -4.900 10.574 1.00 1.00 H new ATOM 0 HB3 LEU A 2 0.948 -3.668 11.806 1.00 1.00 H new ATOM 0 HG LEU A 2 -1.269 -5.630 11.062 1.00 1.00 H new ATOM 0 HD11 LEU A 2 -0.617 -6.855 13.132 1.00 1.00 H new ATOM 0 HD12 LEU A 2 0.712 -6.841 11.949 1.00 1.00 H new ATOM 0 HD13 LEU A 2 0.756 -5.745 13.350 1.00 1.00 H new ATOM 0 HD21 LEU A 2 -2.228 -4.947 13.248 1.00 1.00 H new ATOM 0 HD22 LEU A 2 -0.875 -3.817 13.488 1.00 1.00 H new ATOM 0 HD23 LEU A 2 -2.033 -3.549 12.164 1.00 1.00 H new ATOM 37 N TYR A 3 1.530 -2.806 8.567 1.00 1.00 N ATOM 38 CA TYR A 3 2.524 -1.926 7.955 1.00 1.00 C ATOM 39 C TYR A 3 1.948 -1.279 6.700 1.00 1.00 C ATOM 40 O TYR A 3 1.359 -1.960 5.859 1.00 1.00 O ATOM 41 CB TYR A 3 3.787 -2.713 7.595 1.00 1.00 C ATOM 42 CG TYR A 3 4.419 -3.252 8.855 1.00 1.00 C ATOM 43 CD1 TYR A 3 5.360 -2.484 9.556 1.00 1.00 C ATOM 44 CD2 TYR A 3 4.066 -4.523 9.324 1.00 1.00 C ATOM 45 CE1 TYR A 3 5.947 -2.989 10.723 1.00 1.00 C ATOM 46 CE2 TYR A 3 4.652 -5.025 10.492 1.00 1.00 C ATOM 47 CZ TYR A 3 5.592 -4.259 11.190 1.00 1.00 C ATOM 48 OH TYR A 3 6.173 -4.764 12.336 1.00 1.00 O ATOM 0 H TYR A 3 1.532 -3.762 8.211 1.00 1.00 H new ATOM 0 HA TYR A 3 2.785 -1.149 8.673 1.00 1.00 H new ATOM 0 HB2 TYR A 3 3.538 -3.532 6.921 1.00 1.00 H new ATOM 0 HB3 TYR A 3 4.492 -2.070 7.068 1.00 1.00 H new ATOM 0 HD1 TYR A 3 5.632 -1.503 9.196 1.00 1.00 H new ATOM 0 HD2 TYR A 3 3.342 -5.116 8.785 1.00 1.00 H new ATOM 0 HE1 TYR A 3 6.673 -2.398 11.262 1.00 1.00 H new ATOM 0 HE2 TYR A 3 4.378 -6.005 10.855 1.00 1.00 H new ATOM 0 HH TYR A 3 5.813 -5.657 12.519 1.00 1.00 H new ATOM 58 N GLU A 4 2.120 0.034 6.578 1.00 1.00 N ATOM 59 CA GLU A 4 1.613 0.768 5.418 1.00 1.00 C ATOM 60 C GLU A 4 2.708 0.893 4.359 1.00 1.00 C ATOM 61 O GLU A 4 3.493 1.843 4.377 1.00 1.00 O ATOM 62 CB GLU A 4 1.150 2.169 5.857 1.00 1.00 C ATOM 63 CG GLU A 4 0.149 2.740 4.844 1.00 1.00 C ATOM 64 CD GLU A 4 0.854 3.071 3.534 1.00 1.00 C ATOM 65 OE1 GLU A 4 1.996 3.498 3.588 1.00 1.00 O ATOM 66 OE2 GLU A 4 0.239 2.905 2.493 1.00 1.00 O ATOM 0 H GLU A 4 2.605 0.612 7.265 1.00 1.00 H new ATOM 0 HA GLU A 4 0.769 0.225 4.992 1.00 1.00 H new ATOM 0 HB2 GLU A 4 0.689 2.115 6.843 1.00 1.00 H new ATOM 0 HB3 GLU A 4 2.010 2.833 5.943 1.00 1.00 H new ATOM 0 HG2 GLU A 4 -0.648 2.019 4.664 1.00 1.00 H new ATOM 0 HG3 GLU A 4 -0.318 3.637 5.250 1.00 1.00 H new ATOM 73 N ASN A 5 2.755 -0.065 3.433 1.00 1.00 N ATOM 74 CA ASN A 5 3.752 -0.052 2.365 1.00 1.00 C ATOM 75 C ASN A 5 3.144 0.523 1.081 1.00 1.00 C ATOM 76 O ASN A 5 2.003 0.967 1.081 1.00 1.00 O ATOM 77 CB ASN A 5 4.292 -1.467 2.155 1.00 1.00 C ATOM 78 CG ASN A 5 5.044 -1.915 3.403 1.00 1.00 C ATOM 79 OD1 ASN A 5 5.918 -1.199 3.892 1.00 1.00 O ATOM 80 ND2 ASN A 5 4.746 -3.055 3.962 1.00 1.00 N ATOM 0 H ASN A 5 2.115 -0.858 3.402 1.00 1.00 H new ATOM 0 HA ASN A 5 4.586 0.591 2.646 1.00 1.00 H new ATOM 0 HB2 ASN A 5 3.472 -2.153 1.946 1.00 1.00 H new ATOM 0 HB3 ASN A 5 4.955 -1.490 1.290 1.00 1.00 H new ATOM 0 HD21 ASN A 5 5.237 -3.354 4.805 1.00 1.00 H new ATOM 0 HD22 ASN A 5 4.022 -3.648 3.557 1.00 1.00 H new ATOM 87 N LYS A 6 3.928 0.562 0.004 1.00 1.00 N ATOM 88 CA LYS A 6 3.473 1.144 -1.273 1.00 1.00 C ATOM 89 C LYS A 6 2.911 0.126 -2.302 1.00 1.00 C ATOM 90 O LYS A 6 2.217 0.537 -3.217 1.00 1.00 O ATOM 91 CB LYS A 6 4.647 1.892 -1.921 1.00 1.00 C ATOM 92 CG LYS A 6 4.923 3.201 -1.165 1.00 1.00 C ATOM 93 CD LYS A 6 5.411 2.901 0.266 1.00 1.00 C ATOM 94 CE LYS A 6 6.218 4.091 0.795 1.00 1.00 C ATOM 95 NZ LYS A 6 7.509 4.180 0.056 1.00 1.00 N ATOM 0 H LYS A 6 4.881 0.200 -0.017 1.00 1.00 H new ATOM 0 HA LYS A 6 2.642 1.802 -1.017 1.00 1.00 H new ATOM 0 HB2 LYS A 6 5.538 1.264 -1.912 1.00 1.00 H new ATOM 0 HB3 LYS A 6 4.419 2.107 -2.965 1.00 1.00 H new ATOM 0 HG2 LYS A 6 5.674 3.785 -1.697 1.00 1.00 H new ATOM 0 HG3 LYS A 6 4.017 3.805 -1.128 1.00 1.00 H new ATOM 0 HD2 LYS A 6 4.559 2.708 0.918 1.00 1.00 H new ATOM 0 HD3 LYS A 6 6.026 2.001 0.270 1.00 1.00 H new ATOM 0 HE2 LYS A 6 5.651 5.013 0.671 1.00 1.00 H new ATOM 0 HE3 LYS A 6 6.404 3.973 1.862 1.00 1.00 H new ATOM 0 HZ1 LYS A 6 8.228 4.622 0.664 1.00 1.00 H new ATOM 0 HZ2 LYS A 6 7.822 3.225 -0.212 1.00 1.00 H new ATOM 0 HZ3 LYS A 6 7.380 4.755 -0.801 1.00 1.00 H new ATOM 109 N PRO A 7 3.197 -1.154 -2.204 1.00 1.00 N ATOM 110 CA PRO A 7 2.728 -2.182 -3.168 1.00 1.00 C ATOM 111 C PRO A 7 1.447 -2.838 -2.690 1.00 1.00 C ATOM 112 O PRO A 7 0.807 -3.602 -3.411 1.00 1.00 O ATOM 113 CB PRO A 7 3.874 -3.158 -3.160 1.00 1.00 C ATOM 114 CG PRO A 7 4.292 -3.190 -1.724 1.00 1.00 C ATOM 115 CD PRO A 7 3.967 -1.790 -1.161 1.00 1.00 C ATOM 0 HA PRO A 7 2.491 -1.786 -4.156 1.00 1.00 H new ATOM 0 HB2 PRO A 7 3.566 -4.143 -3.511 1.00 1.00 H new ATOM 0 HB3 PRO A 7 4.687 -2.829 -3.808 1.00 1.00 H new ATOM 0 HG2 PRO A 7 3.755 -3.966 -1.178 1.00 1.00 H new ATOM 0 HG3 PRO A 7 5.355 -3.412 -1.631 1.00 1.00 H new ATOM 0 HD2 PRO A 7 3.400 -1.857 -0.233 1.00 1.00 H new ATOM 0 HD3 PRO A 7 4.875 -1.230 -0.940 1.00 1.00 H new ATOM 123 N ARG A 8 1.049 -2.453 -1.482 1.00 1.00 N ATOM 124 CA ARG A 8 -0.201 -2.912 -0.899 1.00 1.00 C ATOM 125 C ARG A 8 -1.158 -1.746 -0.995 1.00 1.00 C ATOM 126 O ARG A 8 -2.354 -1.906 -1.237 1.00 1.00 O ATOM 127 CB ARG A 8 -0.018 -3.341 0.565 1.00 1.00 C ATOM 128 CG ARG A 8 0.407 -2.162 1.443 1.00 1.00 C ATOM 129 CD ARG A 8 0.573 -2.671 2.877 1.00 1.00 C ATOM 130 NE ARG A 8 1.719 -3.570 2.951 1.00 1.00 N ATOM 131 CZ ARG A 8 1.948 -4.311 4.029 1.00 1.00 C ATOM 132 NH1 ARG A 8 1.119 -4.278 5.036 1.00 1.00 N ATOM 133 NH2 ARG A 8 2.998 -5.084 4.086 1.00 1.00 N ATOM 0 H ARG A 8 1.581 -1.819 -0.886 1.00 1.00 H new ATOM 0 HA ARG A 8 -0.576 -3.788 -1.428 1.00 1.00 H new ATOM 0 HB2 ARG A 8 -0.951 -3.760 0.942 1.00 1.00 H new ATOM 0 HB3 ARG A 8 0.732 -4.129 0.624 1.00 1.00 H new ATOM 0 HG2 ARG A 8 1.342 -1.735 1.080 1.00 1.00 H new ATOM 0 HG3 ARG A 8 -0.341 -1.370 1.405 1.00 1.00 H new ATOM 0 HD2 ARG A 8 0.713 -1.831 3.557 1.00 1.00 H new ATOM 0 HD3 ARG A 8 -0.330 -3.191 3.195 1.00 1.00 H new ATOM 0 HE ARG A 8 2.358 -3.631 2.158 1.00 1.00 H new ATOM 0 HH11 ARG A 8 0.292 -3.682 4.997 1.00 1.00 H new ATOM 0 HH12 ARG A 8 1.298 -4.848 5.863 1.00 1.00 H new ATOM 0 HH21 ARG A 8 3.647 -5.121 3.300 1.00 1.00 H new ATOM 0 HH22 ARG A 8 3.169 -5.651 4.916 1.00 1.00 H new ATOM 147 N ARG A 9 -0.576 -0.550 -0.840 1.00 1.00 N ATOM 148 CA ARG A 9 -1.312 0.703 -0.934 1.00 1.00 C ATOM 149 C ARG A 9 -0.748 1.614 -2.051 1.00 1.00 C ATOM 150 O ARG A 9 -0.580 2.817 -1.846 1.00 1.00 O ATOM 151 CB ARG A 9 -1.234 1.420 0.419 1.00 1.00 C ATOM 152 CG ARG A 9 -2.254 0.825 1.411 1.00 1.00 C ATOM 153 CD ARG A 9 -3.619 1.498 1.237 1.00 1.00 C ATOM 154 NE ARG A 9 -3.526 2.924 1.527 1.00 1.00 N ATOM 155 CZ ARG A 9 -4.561 3.731 1.316 1.00 1.00 C ATOM 156 NH1 ARG A 9 -5.694 3.243 0.889 1.00 1.00 N ATOM 157 NH2 ARG A 9 -4.455 5.012 1.539 1.00 1.00 N ATOM 0 H ARG A 9 0.418 -0.431 -0.646 1.00 1.00 H new ATOM 0 HA ARG A 9 -2.349 0.483 -1.188 1.00 1.00 H new ATOM 0 HB2 ARG A 9 -0.227 1.329 0.827 1.00 1.00 H new ATOM 0 HB3 ARG A 9 -1.429 2.484 0.284 1.00 1.00 H new ATOM 0 HG2 ARG A 9 -2.347 -0.249 1.248 1.00 1.00 H new ATOM 0 HG3 ARG A 9 -1.901 0.963 2.433 1.00 1.00 H new ATOM 0 HD2 ARG A 9 -3.976 1.351 0.218 1.00 1.00 H new ATOM 0 HD3 ARG A 9 -4.348 1.033 1.901 1.00 1.00 H new ATOM 0 HE ARG A 9 -2.656 3.307 1.896 1.00 1.00 H new ATOM 0 HH11 ARG A 9 -5.786 2.242 0.717 1.00 1.00 H new ATOM 0 HH12 ARG A 9 -6.488 3.863 0.727 1.00 1.00 H new ATOM 0 HH21 ARG A 9 -3.574 5.400 1.877 1.00 1.00 H new ATOM 0 HH22 ARG A 9 -5.253 5.626 1.375 1.00 1.00 H new ATOM 171 N PRO A 10 -0.445 1.075 -3.208 1.00 1.00 N ATOM 172 CA PRO A 10 0.111 1.866 -4.347 1.00 1.00 C ATOM 173 C PRO A 10 -0.917 2.863 -4.884 1.00 1.00 C ATOM 174 O PRO A 10 -2.123 2.628 -4.792 1.00 1.00 O ATOM 175 CB PRO A 10 0.471 0.799 -5.406 1.00 1.00 C ATOM 176 CG PRO A 10 -0.364 -0.389 -5.058 1.00 1.00 C ATOM 177 CD PRO A 10 -0.589 -0.334 -3.551 1.00 1.00 C ATOM 0 HA PRO A 10 0.972 2.468 -4.057 1.00 1.00 H new ATOM 0 HB2 PRO A 10 0.252 1.153 -6.413 1.00 1.00 H new ATOM 0 HB3 PRO A 10 1.533 0.557 -5.377 1.00 1.00 H new ATOM 0 HG2 PRO A 10 -1.313 -0.366 -5.593 1.00 1.00 H new ATOM 0 HG3 PRO A 10 0.139 -1.313 -5.342 1.00 1.00 H new ATOM 0 HD2 PRO A 10 -1.578 -0.708 -3.284 1.00 1.00 H new ATOM 0 HD3 PRO A 10 0.138 -0.948 -3.019 1.00 1.00 H new ATOM 185 N TYR A 11 -0.436 3.968 -5.447 1.00 1.00 N ATOM 186 CA TYR A 11 -1.333 4.978 -5.995 1.00 1.00 C ATOM 187 C TYR A 11 -1.884 4.516 -7.339 1.00 1.00 C ATOM 188 O TYR A 11 -2.364 5.318 -8.141 1.00 1.00 O ATOM 189 CB TYR A 11 -0.599 6.311 -6.157 1.00 1.00 C ATOM 190 CG TYR A 11 -0.277 6.870 -4.792 1.00 1.00 C ATOM 191 CD1 TYR A 11 -1.216 7.674 -4.135 1.00 1.00 C ATOM 192 CD2 TYR A 11 0.953 6.585 -4.184 1.00 1.00 C ATOM 193 CE1 TYR A 11 -0.924 8.193 -2.868 1.00 1.00 C ATOM 194 CE2 TYR A 11 1.242 7.106 -2.916 1.00 1.00 C ATOM 195 CZ TYR A 11 0.302 7.908 -2.257 1.00 1.00 C ATOM 196 OH TYR A 11 0.586 8.424 -1.009 1.00 1.00 O ATOM 0 H TYR A 11 0.557 4.184 -5.535 1.00 1.00 H new ATOM 0 HA TYR A 11 -2.163 5.119 -5.303 1.00 1.00 H new ATOM 0 HB2 TYR A 11 0.317 6.168 -6.730 1.00 1.00 H new ATOM 0 HB3 TYR A 11 -1.217 7.015 -6.715 1.00 1.00 H new ATOM 0 HD1 TYR A 11 -2.164 7.893 -4.605 1.00 1.00 H new ATOM 0 HD2 TYR A 11 1.677 5.965 -4.692 1.00 1.00 H new ATOM 0 HE1 TYR A 11 -1.647 8.815 -2.361 1.00 1.00 H new ATOM 0 HE2 TYR A 11 2.190 6.889 -2.447 1.00 1.00 H new ATOM 0 HH TYR A 11 1.478 8.129 -0.728 1.00 1.00 H new ATOM 206 N ILE A 12 -1.816 3.210 -7.564 1.00 1.00 N ATOM 207 CA ILE A 12 -2.308 2.622 -8.803 1.00 1.00 C ATOM 208 C ILE A 12 -3.824 2.794 -8.902 1.00 1.00 C ATOM 209 O ILE A 12 -4.363 3.020 -9.986 1.00 1.00 O ATOM 210 CB ILE A 12 -1.931 1.138 -8.848 1.00 1.00 C ATOM 211 CG1 ILE A 12 -2.156 0.581 -10.256 1.00 1.00 C ATOM 212 CG2 ILE A 12 -2.781 0.349 -7.853 1.00 1.00 C ATOM 213 CD1 ILE A 12 -1.554 -0.822 -10.348 1.00 1.00 C ATOM 0 H ILE A 12 -1.425 2.538 -6.904 1.00 1.00 H new ATOM 0 HA ILE A 12 -1.850 3.130 -9.652 1.00 1.00 H new ATOM 0 HB ILE A 12 -0.878 1.040 -8.583 1.00 1.00 H new ATOM 0 HG12 ILE A 12 -3.222 0.547 -10.480 1.00 1.00 H new ATOM 0 HG13 ILE A 12 -1.696 1.236 -10.996 1.00 1.00 H new ATOM 0 HG21 ILE A 12 -2.505 -0.705 -7.894 1.00 1.00 H new ATOM 0 HG22 ILE A 12 -2.611 0.730 -6.846 1.00 1.00 H new ATOM 0 HG23 ILE A 12 -3.835 0.458 -8.109 1.00 1.00 H new ATOM 0 HD11 ILE A 12 -1.713 -1.221 -11.350 1.00 1.00 H new ATOM 0 HD12 ILE A 12 -0.485 -0.773 -10.142 1.00 1.00 H new ATOM 0 HD13 ILE A 12 -2.035 -1.473 -9.618 1.00 1.00 H new ATOM 225 N LEU A 13 -4.500 2.689 -7.761 1.00 1.00 N ATOM 226 CA LEU A 13 -5.952 2.839 -7.724 1.00 1.00 C ATOM 227 C LEU A 13 -6.336 4.313 -7.817 1.00 1.00 C ATOM 228 O LEU A 13 -7.456 4.634 -7.455 1.00 1.00 O ATOM 229 CB LEU A 13 -6.515 2.266 -6.418 1.00 1.00 C ATOM 230 CG LEU A 13 -6.095 0.800 -6.245 1.00 1.00 C ATOM 231 CD1 LEU A 13 -6.588 0.292 -4.889 1.00 1.00 C ATOM 232 CD2 LEU A 13 -6.714 -0.056 -7.363 1.00 1.00 C ATOM 233 OXT LEU A 13 -5.504 5.097 -8.243 1.00 1.00 O ATOM 0 H LEU A 13 -4.069 2.502 -6.855 1.00 1.00 H new ATOM 0 HA LEU A 13 -6.368 2.296 -8.573 1.00 1.00 H new ATOM 0 HB2 LEU A 13 -6.158 2.854 -5.573 1.00 1.00 H new ATOM 0 HB3 LEU A 13 -7.602 2.340 -6.421 1.00 1.00 H new ATOM 0 HG LEU A 13 -5.009 0.728 -6.296 1.00 1.00 H new ATOM 0 HD11 LEU A 13 -6.292 -0.749 -4.761 1.00 1.00 H new ATOM 0 HD12 LEU A 13 -6.149 0.894 -4.093 1.00 1.00 H new ATOM 0 HD13 LEU A 13 -7.674 0.369 -4.845 1.00 1.00 H new ATOM 0 HD21 LEU A 13 -6.412 -1.096 -7.235 1.00 1.00 H new ATOM 0 HD22 LEU A 13 -7.801 0.015 -7.316 1.00 1.00 H new ATOM 0 HD23 LEU A 13 -6.368 0.305 -8.332 1.00 1.00 H new TER 245 LEU A 13