USER MOD reduce.3.24.130724 H: found=0, std=0, add=106, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 107 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 Set 1.1: A 44 THR OG1 : rot -150:sc= 0.67 USER MOD Set 1.2: A 55 THR OG1 : rot 130:sc= 0.746 USER MOD Single : A 49 THR OG1 : rot 180:sc=-0.000478 USER MOD Single : A 50 LYS NZ :NH3+ 140:sc= 0.855 (180deg=0.128) USER MOD Single : A 51 THR OG1 : rot 180:sc= 0 USER MOD Single : A 53 THR OG1 : rot -48:sc= 1.24 USER MOD ----------------------------------------------------------------- ATOM 10 N GLU A 42 -2.779 11.622 1.102 1.00 0.00 N ATOM 11 CA GLU A 42 -3.237 10.534 1.972 1.00 0.00 C ATOM 12 C GLU A 42 -2.581 9.197 1.601 1.00 0.00 C ATOM 13 O GLU A 42 -1.924 9.078 0.564 1.00 0.00 O ATOM 14 CB GLU A 42 -4.773 10.410 1.949 1.00 0.00 C ATOM 15 CG GLU A 42 -5.352 10.027 0.578 1.00 0.00 C ATOM 16 CD GLU A 42 -6.867 9.848 0.665 1.00 0.00 C ATOM 17 OE1 GLU A 42 -7.553 10.877 0.857 1.00 0.00 O ATOM 18 OE2 GLU A 42 -7.314 8.685 0.546 1.00 0.00 O ATOM 0 HA GLU A 42 -2.930 10.784 2.987 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -5.077 9.662 2.681 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -5.208 11.359 2.263 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -5.113 10.800 -0.152 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -4.891 9.104 0.227 1.00 0.00 H new ATOM 25 N TRP A 43 -2.841 8.166 2.413 1.00 0.00 N ATOM 26 CA TRP A 43 -2.475 6.790 2.106 1.00 0.00 C ATOM 27 C TRP A 43 -3.707 5.982 1.710 1.00 0.00 C ATOM 28 O TRP A 43 -4.777 6.102 2.306 1.00 0.00 O ATOM 29 CB TRP A 43 -1.738 6.146 3.286 1.00 0.00 C ATOM 30 CG TRP A 43 -0.346 6.659 3.480 1.00 0.00 C ATOM 31 CD1 TRP A 43 0.050 7.580 4.386 1.00 0.00 C ATOM 32 CD2 TRP A 43 0.855 6.274 2.744 1.00 0.00 C ATOM 33 NE1 TRP A 43 1.407 7.806 4.247 1.00 0.00 N ATOM 34 CE2 TRP A 43 1.956 7.024 3.251 1.00 0.00 C ATOM 35 CE3 TRP A 43 1.125 5.351 1.712 1.00 0.00 C ATOM 36 CZ2 TRP A 43 3.253 6.889 2.731 1.00 0.00 C ATOM 37 CZ3 TRP A 43 2.428 5.177 1.207 1.00 0.00 C ATOM 38 CH2 TRP A 43 3.489 5.955 1.705 1.00 0.00 C ATOM 0 H TRP A 43 -3.316 8.271 3.309 1.00 0.00 H new ATOM 0 HA TRP A 43 -1.793 6.796 1.256 1.00 0.00 H new ATOM 0 HB2 TRP A 43 -2.310 6.319 4.198 1.00 0.00 H new ATOM 0 HB3 TRP A 43 -1.700 5.067 3.134 1.00 0.00 H new ATOM 0 HD1 TRP A 43 -0.593 8.064 5.106 1.00 0.00 H new ATOM 0 HE1 TRP A 43 1.937 8.470 4.812 1.00 0.00 H new ATOM 0 HE3 TRP A 43 0.316 4.766 1.301 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 4.061 7.495 3.114 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 2.613 4.444 0.435 1.00 0.00 H new ATOM 0 HH2 TRP A 43 4.483 5.836 1.301 1.00 0.00 H new ATOM 49 N THR A 44 -3.527 5.120 0.713 1.00 0.00 N ATOM 50 CA THR A 44 -4.510 4.169 0.212 1.00 0.00 C ATOM 51 C THR A 44 -3.836 2.798 0.148 1.00 0.00 C ATOM 52 O THR A 44 -2.770 2.646 -0.453 1.00 0.00 O ATOM 53 CB THR A 44 -5.062 4.603 -1.165 1.00 0.00 C ATOM 54 OG1 THR A 44 -5.260 6.007 -1.251 1.00 0.00 O ATOM 55 CG2 THR A 44 -6.411 3.923 -1.410 1.00 0.00 C ATOM 0 H THR A 44 -2.643 5.065 0.207 1.00 0.00 H new ATOM 0 HA THR A 44 -5.370 4.127 0.880 1.00 0.00 H new ATOM 0 HB THR A 44 -4.323 4.310 -1.911 1.00 0.00 H new ATOM 0 HG1 THR A 44 -5.999 6.196 -1.866 1.00 0.00 H new ATOM 0 HG21 THR A 44 -6.801 4.228 -2.381 1.00 0.00 H new ATOM 0 HG22 THR A 44 -6.281 2.841 -1.395 1.00 0.00 H new ATOM 0 HG23 THR A 44 -7.113 4.215 -0.629 1.00 0.00 H new ATOM 63 N TRP A 45 -4.370 1.814 0.869 1.00 0.00 N ATOM 64 CA TRP A 45 -3.893 0.432 0.822 1.00 0.00 C ATOM 65 C TRP A 45 -4.085 -0.182 -0.571 1.00 0.00 C ATOM 66 O TRP A 45 -5.176 -0.103 -1.134 1.00 0.00 O ATOM 67 CB TRP A 45 -4.660 -0.381 1.864 1.00 0.00 C ATOM 68 CG TRP A 45 -4.402 -1.848 1.821 1.00 0.00 C ATOM 69 CD1 TRP A 45 -5.199 -2.790 1.270 1.00 0.00 C ATOM 70 CD2 TRP A 45 -3.263 -2.549 2.374 1.00 0.00 C ATOM 71 NE1 TRP A 45 -4.628 -4.037 1.467 1.00 0.00 N ATOM 72 CE2 TRP A 45 -3.456 -3.946 2.189 1.00 0.00 C ATOM 73 CE3 TRP A 45 -2.110 -2.132 3.058 1.00 0.00 C ATOM 74 CZ2 TRP A 45 -2.567 -4.892 2.710 1.00 0.00 C ATOM 75 CZ3 TRP A 45 -1.199 -3.067 3.567 1.00 0.00 C ATOM 76 CH2 TRP A 45 -1.436 -4.445 3.415 1.00 0.00 C ATOM 0 H TRP A 45 -5.153 1.954 1.508 1.00 0.00 H new ATOM 0 HA TRP A 45 -2.825 0.418 1.039 1.00 0.00 H new ATOM 0 HB2 TRP A 45 -4.403 -0.009 2.856 1.00 0.00 H new ATOM 0 HB3 TRP A 45 -5.727 -0.209 1.726 1.00 0.00 H new ATOM 0 HD1 TRP A 45 -6.131 -2.601 0.758 1.00 0.00 H new ATOM 0 HE1 TRP A 45 -5.024 -4.911 1.122 1.00 0.00 H new ATOM 0 HE3 TRP A 45 -1.923 -1.077 3.194 1.00 0.00 H new ATOM 0 HZ2 TRP A 45 -2.747 -5.948 2.573 1.00 0.00 H new ATOM 0 HZ3 TRP A 45 -0.310 -2.728 4.079 1.00 0.00 H new ATOM 0 HH2 TRP A 45 -0.748 -5.161 3.841 1.00 0.00 H new ATOM 87 N ASP A 46 -3.078 -0.915 -1.055 1.00 0.00 N ATOM 88 CA ASP A 46 -3.114 -1.582 -2.351 1.00 0.00 C ATOM 89 C ASP A 46 -2.860 -3.083 -2.188 1.00 0.00 C ATOM 90 O ASP A 46 -1.744 -3.587 -2.333 1.00 0.00 O ATOM 91 CB ASP A 46 -2.156 -0.875 -3.317 1.00 0.00 C ATOM 92 CG ASP A 46 -2.270 -1.402 -4.750 1.00 0.00 C ATOM 93 OD1 ASP A 46 -3.419 -1.494 -5.241 1.00 0.00 O ATOM 94 OD2 ASP A 46 -1.208 -1.696 -5.337 1.00 0.00 O ATOM 0 H ASP A 46 -2.205 -1.061 -0.548 1.00 0.00 H new ATOM 0 HA ASP A 46 -4.106 -1.507 -2.796 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -2.363 0.195 -3.310 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -1.132 -1.004 -2.967 1.00 0.00 H new ATOM 99 N ASP A 47 -3.942 -3.814 -1.902 1.00 0.00 N ATOM 100 CA ASP A 47 -3.964 -5.276 -1.790 1.00 0.00 C ATOM 101 C ASP A 47 -3.487 -6.018 -3.048 1.00 0.00 C ATOM 102 O ASP A 47 -3.190 -7.205 -2.973 1.00 0.00 O ATOM 103 CB ASP A 47 -5.369 -5.764 -1.416 1.00 0.00 C ATOM 104 CG ASP A 47 -5.295 -7.104 -0.682 1.00 0.00 C ATOM 105 OD1 ASP A 47 -4.737 -7.102 0.439 1.00 0.00 O ATOM 106 OD2 ASP A 47 -5.788 -8.102 -1.249 1.00 0.00 O ATOM 0 H ASP A 47 -4.855 -3.391 -1.737 1.00 0.00 H new ATOM 0 HA ASP A 47 -3.249 -5.513 -1.002 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -5.861 -5.024 -0.785 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -5.975 -5.869 -2.316 1.00 0.00 H new ATOM 111 N ALA A 48 -3.351 -5.340 -4.194 1.00 0.00 N ATOM 112 CA ALA A 48 -2.687 -5.909 -5.365 1.00 0.00 C ATOM 113 C ALA A 48 -1.197 -6.185 -5.079 1.00 0.00 C ATOM 114 O ALA A 48 -0.545 -6.901 -5.836 1.00 0.00 O ATOM 115 CB ALA A 48 -2.846 -4.947 -6.546 1.00 0.00 C ATOM 0 H ALA A 48 -3.696 -4.390 -4.332 1.00 0.00 H new ATOM 0 HA ALA A 48 -3.152 -6.864 -5.610 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -2.353 -5.364 -7.424 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -3.905 -4.804 -6.758 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -2.393 -3.987 -6.297 1.00 0.00 H new ATOM 121 N THR A 49 -0.640 -5.617 -3.999 1.00 0.00 N ATOM 122 CA THR A 49 0.750 -5.825 -3.570 1.00 0.00 C ATOM 123 C THR A 49 0.918 -5.943 -2.048 1.00 0.00 C ATOM 124 O THR A 49 2.022 -6.230 -1.593 1.00 0.00 O ATOM 125 CB THR A 49 1.672 -4.736 -4.159 1.00 0.00 C ATOM 126 OG1 THR A 49 1.194 -4.253 -5.398 1.00 0.00 O ATOM 127 CG2 THR A 49 3.064 -5.295 -4.452 1.00 0.00 C ATOM 0 H THR A 49 -1.156 -4.986 -3.386 1.00 0.00 H new ATOM 0 HA THR A 49 1.051 -6.794 -3.969 1.00 0.00 H new ATOM 0 HB THR A 49 1.699 -3.943 -3.412 1.00 0.00 H new ATOM 0 HG1 THR A 49 1.803 -3.565 -5.738 1.00 0.00 H new ATOM 0 HG21 THR A 49 3.693 -4.507 -4.866 1.00 0.00 H new ATOM 0 HG22 THR A 49 3.509 -5.667 -3.529 1.00 0.00 H new ATOM 0 HG23 THR A 49 2.985 -6.111 -5.170 1.00 0.00 H new ATOM 135 N LYS A 50 -0.165 -5.861 -1.256 1.00 0.00 N ATOM 136 CA LYS A 50 -0.136 -5.781 0.222 1.00 0.00 C ATOM 137 C LYS A 50 0.741 -4.615 0.737 1.00 0.00 C ATOM 138 O LYS A 50 1.292 -4.676 1.835 1.00 0.00 O ATOM 139 CB LYS A 50 0.225 -7.144 0.867 1.00 0.00 C ATOM 140 CG LYS A 50 -0.904 -8.195 0.894 1.00 0.00 C ATOM 141 CD LYS A 50 -1.487 -8.610 -0.460 1.00 0.00 C ATOM 142 CE LYS A 50 -0.426 -9.113 -1.443 1.00 0.00 C ATOM 143 NZ LYS A 50 -0.927 -9.059 -2.826 1.00 0.00 N ATOM 0 H LYS A 50 -1.113 -5.848 -1.633 1.00 0.00 H new ATOM 0 HA LYS A 50 -1.150 -5.548 0.546 1.00 0.00 H new ATOM 0 HB2 LYS A 50 1.075 -7.565 0.329 1.00 0.00 H new ATOM 0 HB3 LYS A 50 0.553 -6.964 1.891 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -0.526 -9.089 1.390 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -1.715 -7.808 1.510 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -2.230 -9.393 -0.304 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -2.008 -7.760 -0.901 1.00 0.00 H new ATOM 0 HE2 LYS A 50 0.475 -8.506 -1.354 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -0.147 -10.136 -1.192 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -0.167 -8.734 -3.458 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -1.240 -10.006 -3.119 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -1.728 -8.398 -2.880 1.00 0.00 H new ATOM 157 N THR A 51 0.875 -3.538 -0.047 1.00 0.00 N ATOM 158 CA THR A 51 1.595 -2.311 0.332 1.00 0.00 C ATOM 159 C THR A 51 0.623 -1.155 0.547 1.00 0.00 C ATOM 160 O THR A 51 -0.554 -1.203 0.164 1.00 0.00 O ATOM 161 CB THR A 51 2.615 -1.883 -0.749 1.00 0.00 C ATOM 162 OG1 THR A 51 1.995 -1.817 -2.016 1.00 0.00 O ATOM 163 CG2 THR A 51 3.836 -2.794 -0.862 1.00 0.00 C ATOM 0 H THR A 51 0.477 -3.492 -0.985 1.00 0.00 H new ATOM 0 HA THR A 51 2.124 -2.539 1.257 1.00 0.00 H new ATOM 0 HB THR A 51 2.970 -0.904 -0.426 1.00 0.00 H new ATOM 0 HG1 THR A 51 2.653 -1.543 -2.688 1.00 0.00 H new ATOM 0 HG21 THR A 51 4.498 -2.420 -1.643 1.00 0.00 H new ATOM 0 HG22 THR A 51 4.369 -2.808 0.089 1.00 0.00 H new ATOM 0 HG23 THR A 51 3.514 -3.805 -1.112 1.00 0.00 H new ATOM 171 N TRP A 52 1.132 -0.059 1.114 1.00 0.00 N ATOM 172 CA TRP A 52 0.397 1.181 1.163 1.00 0.00 C ATOM 173 C TRP A 52 0.884 2.065 0.000 1.00 0.00 C ATOM 174 O TRP A 52 2.074 2.091 -0.304 1.00 0.00 O ATOM 175 CB TRP A 52 0.594 1.852 2.535 1.00 0.00 C ATOM 176 CG TRP A 52 -0.163 1.283 3.702 1.00 0.00 C ATOM 177 CD1 TRP A 52 0.341 0.515 4.699 1.00 0.00 C ATOM 178 CD2 TRP A 52 -1.547 1.561 4.077 1.00 0.00 C ATOM 179 NE1 TRP A 52 -0.650 0.265 5.638 1.00 0.00 N ATOM 180 CE2 TRP A 52 -1.845 0.864 5.286 1.00 0.00 C ATOM 181 CE3 TRP A 52 -2.572 2.357 3.520 1.00 0.00 C ATOM 182 CZ2 TRP A 52 -3.124 0.894 5.870 1.00 0.00 C ATOM 183 CZ3 TRP A 52 -3.845 2.431 4.119 1.00 0.00 C ATOM 184 CH2 TRP A 52 -4.129 1.682 5.277 1.00 0.00 C ATOM 0 H TRP A 52 2.056 -0.018 1.544 1.00 0.00 H new ATOM 0 HA TRP A 52 -0.674 1.013 1.049 1.00 0.00 H new ATOM 0 HB2 TRP A 52 1.657 1.819 2.776 1.00 0.00 H new ATOM 0 HB3 TRP A 52 0.321 2.903 2.438 1.00 0.00 H new ATOM 0 HD1 TRP A 52 1.357 0.153 4.754 1.00 0.00 H new ATOM 0 HE1 TRP A 52 -0.514 -0.291 6.482 1.00 0.00 H new ATOM 0 HE3 TRP A 52 -2.376 2.919 2.619 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 -3.332 0.321 6.761 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 -4.606 3.065 3.688 1.00 0.00 H new ATOM 0 HH2 TRP A 52 -5.118 1.712 5.710 1.00 0.00 H new ATOM 195 N THR A 53 -0.029 2.813 -0.631 1.00 0.00 N ATOM 196 CA THR A 53 0.223 3.727 -1.759 1.00 0.00 C ATOM 197 C THR A 53 -0.163 5.151 -1.369 1.00 0.00 C ATOM 198 O THR A 53 -1.143 5.351 -0.653 1.00 0.00 O ATOM 199 CB THR A 53 -0.553 3.316 -3.026 1.00 0.00 C ATOM 200 OG1 THR A 53 -1.946 3.191 -2.827 1.00 0.00 O ATOM 201 CG2 THR A 53 -0.029 2.021 -3.643 1.00 0.00 C ATOM 0 H THR A 53 -1.012 2.799 -0.358 1.00 0.00 H new ATOM 0 HA THR A 53 1.287 3.674 -1.988 1.00 0.00 H new ATOM 0 HB THR A 53 -0.381 4.143 -3.715 1.00 0.00 H new ATOM 0 HG1 THR A 53 -2.115 2.658 -2.022 1.00 0.00 H new ATOM 0 HG21 THR A 53 -0.612 1.779 -4.532 1.00 0.00 H new ATOM 0 HG22 THR A 53 1.018 2.147 -3.919 1.00 0.00 H new ATOM 0 HG23 THR A 53 -0.118 1.211 -2.919 1.00 0.00 H new ATOM 209 N TRP A 54 0.595 6.150 -1.831 1.00 0.00 N ATOM 210 CA TRP A 54 0.347 7.559 -1.515 1.00 0.00 C ATOM 211 C TRP A 54 -0.439 8.224 -2.648 1.00 0.00 C ATOM 212 O TRP A 54 -0.021 8.176 -3.806 1.00 0.00 O ATOM 213 CB TRP A 54 1.686 8.257 -1.233 1.00 0.00 C ATOM 214 CG TRP A 54 1.645 9.739 -1.019 1.00 0.00 C ATOM 215 CD1 TRP A 54 2.012 10.666 -1.932 1.00 0.00 C ATOM 216 CD2 TRP A 54 1.277 10.484 0.183 1.00 0.00 C ATOM 217 NE1 TRP A 54 1.910 11.927 -1.380 1.00 0.00 N ATOM 218 CE2 TRP A 54 1.466 11.875 -0.075 1.00 0.00 C ATOM 219 CE3 TRP A 54 0.818 10.131 1.470 1.00 0.00 C ATOM 220 CZ2 TRP A 54 1.228 12.861 0.894 1.00 0.00 C ATOM 221 CZ3 TRP A 54 0.561 11.112 2.446 1.00 0.00 C ATOM 222 CH2 TRP A 54 0.775 12.472 2.165 1.00 0.00 C ATOM 0 H TRP A 54 1.402 6.003 -2.438 1.00 0.00 H new ATOM 0 HA TRP A 54 -0.266 7.644 -0.618 1.00 0.00 H new ATOM 0 HB2 TRP A 54 2.128 7.798 -0.348 1.00 0.00 H new ATOM 0 HB3 TRP A 54 2.357 8.053 -2.067 1.00 0.00 H new ATOM 0 HD1 TRP A 54 2.336 10.452 -2.940 1.00 0.00 H new ATOM 0 HE1 TRP A 54 2.135 12.790 -1.875 1.00 0.00 H new ATOM 0 HE3 TRP A 54 0.661 9.090 1.710 1.00 0.00 H new ATOM 0 HZ2 TRP A 54 1.391 13.904 0.666 1.00 0.00 H new ATOM 0 HZ3 TRP A 54 0.196 10.817 3.419 1.00 0.00 H new ATOM 0 HH2 TRP A 54 0.591 13.217 2.925 1.00 0.00 H new ATOM 233 N THR A 55 -1.563 8.861 -2.304 1.00 0.00 N ATOM 234 CA THR A 55 -2.492 9.462 -3.269 1.00 0.00 C ATOM 235 C THR A 55 -2.474 10.986 -3.109 1.00 0.00 C ATOM 236 O THR A 55 -2.903 11.529 -2.088 1.00 0.00 O ATOM 237 CB THR A 55 -3.907 8.854 -3.157 1.00 0.00 C ATOM 238 OG1 THR A 55 -3.849 7.450 -3.331 1.00 0.00 O ATOM 239 CG2 THR A 55 -4.847 9.390 -4.247 1.00 0.00 C ATOM 0 H THR A 55 -1.858 8.976 -1.334 1.00 0.00 H new ATOM 0 HA THR A 55 -2.162 9.230 -4.282 1.00 0.00 H new ATOM 0 HB THR A 55 -4.283 9.125 -2.171 1.00 0.00 H new ATOM 0 HG1 THR A 55 -4.337 7.010 -2.604 1.00 0.00 H new ATOM 0 HG21 THR A 55 -5.832 8.937 -4.133 1.00 0.00 H new ATOM 0 HG22 THR A 55 -4.932 10.473 -4.154 1.00 0.00 H new ATOM 0 HG23 THR A 55 -4.445 9.141 -5.229 1.00 0.00 H new