USER MOD reduce.3.24.130724 H: found=0, std=0, add=124, rem=0, adj=3 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 ASN : amide:sc= -1.9! C(o=-1.9!,f=-4.8!) USER MOD Single : A 6 LYS NZ :NH3+ 167:sc= 0 (180deg=-0.13) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -3.079 -11.243 8.554 1.00 1.00 N ATOM 2 CA GLU A 1 -3.874 -9.981 8.539 1.00 1.00 C ATOM 3 C GLU A 1 -3.357 -9.075 7.426 1.00 1.00 C ATOM 4 O GLU A 1 -2.175 -8.734 7.386 1.00 1.00 O ATOM 5 CB GLU A 1 -3.738 -9.280 9.891 1.00 1.00 C ATOM 6 CG GLU A 1 -4.620 -8.030 9.912 1.00 1.00 C ATOM 7 CD GLU A 1 -4.513 -7.338 11.267 1.00 1.00 C ATOM 8 OE1 GLU A 1 -3.400 -7.162 11.734 1.00 1.00 O ATOM 9 OE2 GLU A 1 -5.546 -6.990 11.815 1.00 1.00 O ATOM 0 H1 GLU A 1 -3.428 -11.864 9.312 1.00 1.00 H new ATOM 0 H2 GLU A 1 -3.177 -11.726 7.638 1.00 1.00 H new ATOM 0 H3 GLU A 1 -2.077 -11.020 8.723 1.00 1.00 H new ATOM 0 HA GLU A 1 -4.925 -10.207 8.359 1.00 1.00 H new ATOM 0 HB2 GLU A 1 -4.030 -9.957 10.694 1.00 1.00 H new ATOM 0 HB3 GLU A 1 -2.698 -9.006 10.067 1.00 1.00 H new ATOM 0 HG2 GLU A 1 -4.314 -7.346 9.120 1.00 1.00 H new ATOM 0 HG3 GLU A 1 -5.657 -8.303 9.715 1.00 1.00 H new ATOM 18 N LEU A 2 -4.254 -8.685 6.525 1.00 1.00 N ATOM 19 CA LEU A 2 -3.880 -7.814 5.416 1.00 1.00 C ATOM 20 C LEU A 2 -3.704 -6.380 5.904 1.00 1.00 C ATOM 21 O LEU A 2 -4.396 -5.938 6.821 1.00 1.00 O ATOM 22 CB LEU A 2 -4.959 -7.857 4.331 1.00 1.00 C ATOM 23 CG LEU A 2 -5.126 -9.290 3.810 1.00 1.00 C ATOM 24 CD1 LEU A 2 -6.276 -9.322 2.797 1.00 1.00 C ATOM 25 CD2 LEU A 2 -3.827 -9.767 3.131 1.00 1.00 C ATOM 0 H LEU A 2 -5.237 -8.956 6.540 1.00 1.00 H new ATOM 0 HA LEU A 2 -2.935 -8.166 5.001 1.00 1.00 H new ATOM 0 HB2 LEU A 2 -5.905 -7.496 4.734 1.00 1.00 H new ATOM 0 HB3 LEU A 2 -4.687 -7.193 3.511 1.00 1.00 H new ATOM 0 HG LEU A 2 -5.347 -9.953 4.646 1.00 1.00 H new ATOM 0 HD11 LEU A 2 -6.402 -10.337 2.421 1.00 1.00 H new ATOM 0 HD12 LEU A 2 -7.197 -8.998 3.282 1.00 1.00 H new ATOM 0 HD13 LEU A 2 -6.048 -8.654 1.967 1.00 1.00 H new ATOM 0 HD21 LEU A 2 -3.960 -10.785 2.766 1.00 1.00 H new ATOM 0 HD22 LEU A 2 -3.591 -9.110 2.294 1.00 1.00 H new ATOM 0 HD23 LEU A 2 -3.010 -9.744 3.852 1.00 1.00 H new ATOM 37 N TYR A 3 -2.774 -5.658 5.287 1.00 1.00 N ATOM 38 CA TYR A 3 -2.520 -4.274 5.673 1.00 1.00 C ATOM 39 C TYR A 3 -3.666 -3.374 5.222 1.00 1.00 C ATOM 40 O TYR A 3 -3.922 -3.230 4.027 1.00 1.00 O ATOM 41 CB TYR A 3 -1.212 -3.790 5.043 1.00 1.00 C ATOM 42 CG TYR A 3 -0.058 -4.585 5.605 1.00 1.00 C ATOM 43 CD1 TYR A 3 0.289 -5.815 5.032 1.00 1.00 C ATOM 44 CD2 TYR A 3 0.667 -4.093 6.696 1.00 1.00 C ATOM 45 CE1 TYR A 3 1.361 -6.552 5.551 1.00 1.00 C ATOM 46 CE2 TYR A 3 1.739 -4.830 7.215 1.00 1.00 C ATOM 47 CZ TYR A 3 2.086 -6.059 6.641 1.00 1.00 C ATOM 48 OH TYR A 3 3.142 -6.784 7.153 1.00 1.00 O ATOM 0 H TYR A 3 -2.189 -6.003 4.526 1.00 1.00 H new ATOM 0 HA TYR A 3 -2.441 -4.227 6.759 1.00 1.00 H new ATOM 0 HB2 TYR A 3 -1.253 -3.905 3.960 1.00 1.00 H new ATOM 0 HB3 TYR A 3 -1.069 -2.729 5.246 1.00 1.00 H new ATOM 0 HD1 TYR A 3 -0.270 -6.195 4.190 1.00 1.00 H new ATOM 0 HD2 TYR A 3 0.400 -3.145 7.138 1.00 1.00 H new ATOM 0 HE1 TYR A 3 1.628 -7.501 5.110 1.00 1.00 H new ATOM 0 HE2 TYR A 3 2.298 -4.450 8.058 1.00 1.00 H new ATOM 0 HH TYR A 3 3.537 -6.298 7.907 1.00 1.00 H new ATOM 58 N GLU A 4 -4.352 -2.770 6.187 1.00 1.00 N ATOM 59 CA GLU A 4 -5.469 -1.885 5.877 1.00 1.00 C ATOM 60 C GLU A 4 -4.974 -0.623 5.179 1.00 1.00 C ATOM 61 O GLU A 4 -5.604 -0.134 4.240 1.00 1.00 O ATOM 62 CB GLU A 4 -6.204 -1.506 7.167 1.00 1.00 C ATOM 63 CG GLU A 4 -7.433 -0.658 6.831 1.00 1.00 C ATOM 64 CD GLU A 4 -8.205 -0.331 8.105 1.00 1.00 C ATOM 65 OE1 GLU A 4 -7.947 -0.973 9.111 1.00 1.00 O ATOM 66 OE2 GLU A 4 -9.041 0.555 8.056 1.00 1.00 O ATOM 0 H GLU A 4 -4.156 -2.876 7.182 1.00 1.00 H new ATOM 0 HA GLU A 4 -6.153 -2.409 5.209 1.00 1.00 H new ATOM 0 HB2 GLU A 4 -6.507 -2.406 7.702 1.00 1.00 H new ATOM 0 HB3 GLU A 4 -5.537 -0.951 7.827 1.00 1.00 H new ATOM 0 HG2 GLU A 4 -7.125 0.263 6.336 1.00 1.00 H new ATOM 0 HG3 GLU A 4 -8.076 -1.195 6.134 1.00 1.00 H new ATOM 73 N ASN A 5 -3.841 -0.098 5.643 1.00 1.00 N ATOM 74 CA ASN A 5 -3.261 1.112 5.062 1.00 1.00 C ATOM 75 C ASN A 5 -2.210 0.757 4.016 1.00 1.00 C ATOM 76 O ASN A 5 -1.763 -0.387 3.932 1.00 1.00 O ATOM 77 CB ASN A 5 -2.616 1.956 6.164 1.00 1.00 C ATOM 78 CG ASN A 5 -1.471 1.183 6.810 1.00 1.00 C ATOM 79 OD1 ASN A 5 -1.051 0.148 6.292 1.00 1.00 O ATOM 80 ND2 ASN A 5 -0.939 1.626 7.914 1.00 1.00 N ATOM 0 H ASN A 5 -3.307 -0.491 6.418 1.00 1.00 H new ATOM 0 HA ASN A 5 -4.057 1.680 4.581 1.00 1.00 H new ATOM 0 HB2 ASN A 5 -2.244 2.892 5.746 1.00 1.00 H new ATOM 0 HB3 ASN A 5 -3.360 2.216 6.917 1.00 1.00 H new ATOM 0 HD21 ASN A 5 -0.172 1.115 8.352 1.00 1.00 H new ATOM 0 HD22 ASN A 5 -1.289 2.484 8.341 1.00 1.00 H new ATOM 87 N LYS A 6 -1.816 1.750 3.224 1.00 1.00 N ATOM 88 CA LYS A 6 -0.809 1.536 2.186 1.00 1.00 C ATOM 89 C LYS A 6 0.563 1.329 2.829 1.00 1.00 C ATOM 90 O LYS A 6 0.758 1.661 3.999 1.00 1.00 O ATOM 91 CB LYS A 6 -0.762 2.748 1.216 1.00 1.00 C ATOM 92 CG LYS A 6 -1.568 3.918 1.792 1.00 1.00 C ATOM 93 CD LYS A 6 -1.460 5.124 0.857 1.00 1.00 C ATOM 94 CE LYS A 6 -2.191 6.318 1.474 1.00 1.00 C ATOM 95 NZ LYS A 6 -1.375 6.880 2.587 1.00 1.00 N ATOM 0 H LYS A 6 -2.174 2.703 3.279 1.00 1.00 H new ATOM 0 HA LYS A 6 -1.077 0.646 1.617 1.00 1.00 H new ATOM 0 HB2 LYS A 6 0.272 3.054 1.054 1.00 1.00 H new ATOM 0 HB3 LYS A 6 -1.166 2.462 0.245 1.00 1.00 H new ATOM 0 HG2 LYS A 6 -2.612 3.630 1.911 1.00 1.00 H new ATOM 0 HG3 LYS A 6 -1.194 4.178 2.782 1.00 1.00 H new ATOM 0 HD2 LYS A 6 -0.412 5.374 0.688 1.00 1.00 H new ATOM 0 HD3 LYS A 6 -1.891 4.883 -0.115 1.00 1.00 H new ATOM 0 HE2 LYS A 6 -2.366 7.082 0.716 1.00 1.00 H new ATOM 0 HE3 LYS A 6 -3.167 6.008 1.846 1.00 1.00 H new ATOM 0 HZ1 LYS A 6 -1.754 7.809 2.860 1.00 1.00 H new ATOM 0 HZ2 LYS A 6 -1.412 6.237 3.404 1.00 1.00 H new ATOM 0 HZ3 LYS A 6 -0.389 6.986 2.275 1.00 1.00 H new ATOM 109 N PRO A 7 1.519 0.823 2.089 1.00 1.00 N ATOM 110 CA PRO A 7 2.892 0.615 2.604 1.00 1.00 C ATOM 111 C PRO A 7 3.707 1.883 2.390 1.00 1.00 C ATOM 112 O PRO A 7 3.436 2.911 3.011 1.00 1.00 O ATOM 113 CB PRO A 7 3.391 -0.527 1.730 1.00 1.00 C ATOM 114 CG PRO A 7 2.815 -0.206 0.393 1.00 1.00 C ATOM 115 CD PRO A 7 1.422 0.390 0.676 1.00 1.00 C ATOM 0 HA PRO A 7 2.956 0.391 3.669 1.00 1.00 H new ATOM 0 HB2 PRO A 7 4.480 -0.566 1.701 1.00 1.00 H new ATOM 0 HB3 PRO A 7 3.047 -1.494 2.096 1.00 1.00 H new ATOM 0 HG2 PRO A 7 3.444 0.504 -0.145 1.00 1.00 H new ATOM 0 HG3 PRO A 7 2.741 -1.099 -0.227 1.00 1.00 H new ATOM 0 HD2 PRO A 7 1.200 1.226 0.013 1.00 1.00 H new ATOM 0 HD3 PRO A 7 0.632 -0.348 0.534 1.00 1.00 H new ATOM 123 N ARG A 8 4.667 1.829 1.471 1.00 1.00 N ATOM 124 CA ARG A 8 5.458 3.004 1.149 1.00 1.00 C ATOM 125 C ARG A 8 4.710 3.827 0.112 1.00 1.00 C ATOM 126 O ARG A 8 3.657 4.394 0.394 1.00 1.00 O ATOM 127 CB ARG A 8 6.849 2.595 0.626 1.00 1.00 C ATOM 128 CG ARG A 8 7.786 2.259 1.800 1.00 1.00 C ATOM 129 CD ARG A 8 8.469 3.536 2.305 1.00 1.00 C ATOM 130 NE ARG A 8 9.509 3.950 1.370 1.00 1.00 N ATOM 131 CZ ARG A 8 10.238 5.038 1.591 1.00 1.00 C ATOM 132 NH1 ARG A 8 10.029 5.758 2.660 1.00 1.00 N ATOM 133 NH2 ARG A 8 11.163 5.390 0.739 1.00 1.00 N ATOM 0 H ARG A 8 4.912 0.991 0.943 1.00 1.00 H new ATOM 0 HA ARG A 8 5.609 3.603 2.047 1.00 1.00 H new ATOM 0 HB2 ARG A 8 6.757 1.732 -0.033 1.00 1.00 H new ATOM 0 HB3 ARG A 8 7.274 3.405 0.033 1.00 1.00 H new ATOM 0 HG2 ARG A 8 7.219 1.796 2.608 1.00 1.00 H new ATOM 0 HG3 ARG A 8 8.537 1.536 1.482 1.00 1.00 H new ATOM 0 HD2 ARG A 8 7.733 4.332 2.418 1.00 1.00 H new ATOM 0 HD3 ARG A 8 8.903 3.361 3.290 1.00 1.00 H new ATOM 0 HE ARG A 8 9.679 3.394 0.532 1.00 1.00 H new ATOM 0 HH11 ARG A 8 9.306 5.485 3.325 1.00 1.00 H new ATOM 0 HH12 ARG A 8 10.589 6.594 2.830 1.00 1.00 H new ATOM 0 HH21 ARG A 8 11.326 4.829 -0.097 1.00 1.00 H new ATOM 0 HH22 ARG A 8 11.722 6.226 0.910 1.00 1.00 H new ATOM 147 N ARG A 9 5.261 3.857 -1.095 1.00 1.00 N ATOM 148 CA ARG A 9 4.665 4.564 -2.216 1.00 1.00 C ATOM 149 C ARG A 9 3.927 3.549 -3.098 1.00 1.00 C ATOM 150 O ARG A 9 4.575 2.800 -3.829 1.00 1.00 O ATOM 151 CB ARG A 9 5.786 5.234 -3.017 1.00 1.00 C ATOM 152 CG ARG A 9 6.264 6.511 -2.291 1.00 1.00 C ATOM 153 CD ARG A 9 7.754 6.746 -2.565 1.00 1.00 C ATOM 154 NE ARG A 9 8.022 6.665 -3.997 1.00 1.00 N ATOM 155 CZ ARG A 9 9.263 6.740 -4.468 1.00 1.00 C ATOM 156 NH1 ARG A 9 10.266 6.888 -3.647 1.00 1.00 N ATOM 157 NH2 ARG A 9 9.477 6.665 -5.754 1.00 1.00 N ATOM 0 H ARG A 9 6.138 3.389 -1.322 1.00 1.00 H new ATOM 0 HA ARG A 9 3.962 5.321 -1.869 1.00 1.00 H new ATOM 0 HB2 ARG A 9 6.619 4.542 -3.140 1.00 1.00 H new ATOM 0 HB3 ARG A 9 5.430 5.485 -4.016 1.00 1.00 H new ATOM 0 HG2 ARG A 9 5.684 7.370 -2.629 1.00 1.00 H new ATOM 0 HG3 ARG A 9 6.094 6.414 -1.219 1.00 1.00 H new ATOM 0 HD2 ARG A 9 8.051 7.724 -2.187 1.00 1.00 H new ATOM 0 HD3 ARG A 9 8.350 6.004 -2.034 1.00 1.00 H new ATOM 0 HE ARG A 9 7.245 6.549 -4.647 1.00 1.00 H new ATOM 0 HH11 ARG A 9 10.099 6.946 -2.643 1.00 1.00 H new ATOM 0 HH12 ARG A 9 11.218 6.945 -4.010 1.00 1.00 H new ATOM 0 HH21 ARG A 9 8.693 6.549 -6.396 1.00 1.00 H new ATOM 0 HH22 ARG A 9 10.429 6.722 -6.117 1.00 1.00 H new ATOM 171 N PRO A 10 2.613 3.470 -3.054 1.00 1.00 N ATOM 172 CA PRO A 10 1.878 2.474 -3.887 1.00 1.00 C ATOM 173 C PRO A 10 2.183 2.650 -5.374 1.00 1.00 C ATOM 174 O PRO A 10 2.399 3.768 -5.843 1.00 1.00 O ATOM 175 CB PRO A 10 0.390 2.748 -3.587 1.00 1.00 C ATOM 176 CG PRO A 10 0.378 3.501 -2.295 1.00 1.00 C ATOM 177 CD PRO A 10 1.689 4.285 -2.243 1.00 1.00 C ATOM 0 HA PRO A 10 2.169 1.450 -3.652 1.00 1.00 H new ATOM 0 HB2 PRO A 10 -0.071 3.330 -4.385 1.00 1.00 H new ATOM 0 HB3 PRO A 10 -0.172 1.818 -3.505 1.00 1.00 H new ATOM 0 HG2 PRO A 10 -0.479 4.173 -2.244 1.00 1.00 H new ATOM 0 HG3 PRO A 10 0.299 2.819 -1.448 1.00 1.00 H new ATOM 0 HD2 PRO A 10 1.573 5.288 -2.654 1.00 1.00 H new ATOM 0 HD3 PRO A 10 2.048 4.399 -1.220 1.00 1.00 H new ATOM 185 N TYR A 11 2.201 1.544 -6.111 1.00 1.00 N ATOM 186 CA TYR A 11 2.484 1.606 -7.538 1.00 1.00 C ATOM 187 C TYR A 11 1.537 2.585 -8.220 1.00 1.00 C ATOM 188 O TYR A 11 0.317 2.469 -8.102 1.00 1.00 O ATOM 189 CB TYR A 11 2.332 0.217 -8.164 1.00 1.00 C ATOM 190 CG TYR A 11 0.885 -0.210 -8.105 1.00 1.00 C ATOM 191 CD1 TYR A 11 0.403 -0.894 -6.982 1.00 1.00 C ATOM 192 CD2 TYR A 11 0.026 0.079 -9.172 1.00 1.00 C ATOM 193 CE1 TYR A 11 -0.940 -1.291 -6.929 1.00 1.00 C ATOM 194 CE2 TYR A 11 -1.315 -0.318 -9.118 1.00 1.00 C ATOM 195 CZ TYR A 11 -1.798 -1.002 -7.997 1.00 1.00 C ATOM 196 OH TYR A 11 -3.122 -1.393 -7.943 1.00 1.00 O ATOM 0 H TYR A 11 2.025 0.607 -5.749 1.00 1.00 H new ATOM 0 HA TYR A 11 3.509 1.950 -7.676 1.00 1.00 H new ATOM 0 HB2 TYR A 11 2.675 0.234 -9.199 1.00 1.00 H new ATOM 0 HB3 TYR A 11 2.956 -0.502 -7.633 1.00 1.00 H new ATOM 0 HD1 TYR A 11 1.065 -1.115 -6.158 1.00 1.00 H new ATOM 0 HD2 TYR A 11 0.398 0.608 -10.037 1.00 1.00 H new ATOM 0 HE1 TYR A 11 -1.313 -1.820 -6.064 1.00 1.00 H new ATOM 0 HE2 TYR A 11 -1.977 -0.096 -9.942 1.00 1.00 H new ATOM 0 HH TYR A 11 -3.579 -1.114 -8.764 1.00 1.00 H new ATOM 206 N ILE A 12 2.106 3.558 -8.932 1.00 1.00 N ATOM 207 CA ILE A 12 1.310 4.567 -9.631 1.00 1.00 C ATOM 208 C ILE A 12 1.849 4.787 -11.041 1.00 1.00 C ATOM 209 O ILE A 12 3.054 4.939 -11.240 1.00 1.00 O ATOM 210 CB ILE A 12 1.350 5.885 -8.857 1.00 1.00 C ATOM 211 CG1 ILE A 12 0.407 6.896 -9.515 1.00 1.00 C ATOM 212 CG2 ILE A 12 2.777 6.439 -8.867 1.00 1.00 C ATOM 213 CD1 ILE A 12 0.227 8.101 -8.593 1.00 1.00 C ATOM 0 H ILE A 12 3.114 3.669 -9.040 1.00 1.00 H new ATOM 0 HA ILE A 12 0.281 4.214 -9.698 1.00 1.00 H new ATOM 0 HB ILE A 12 1.033 5.710 -7.829 1.00 1.00 H new ATOM 0 HG12 ILE A 12 0.813 7.216 -10.475 1.00 1.00 H new ATOM 0 HG13 ILE A 12 -0.558 6.431 -9.716 1.00 1.00 H new ATOM 0 HG21 ILE A 12 2.806 7.379 -8.315 1.00 1.00 H new ATOM 0 HG22 ILE A 12 3.449 5.721 -8.397 1.00 1.00 H new ATOM 0 HG23 ILE A 12 3.093 6.612 -9.896 1.00 1.00 H new ATOM 0 HD11 ILE A 12 -0.444 8.821 -9.062 1.00 1.00 H new ATOM 0 HD12 ILE A 12 -0.198 7.773 -7.644 1.00 1.00 H new ATOM 0 HD13 ILE A 12 1.194 8.570 -8.414 1.00 1.00 H new ATOM 225 N LEU A 13 0.946 4.803 -12.019 1.00 1.00 N ATOM 226 CA LEU A 13 1.341 5.004 -13.411 1.00 1.00 C ATOM 227 C LEU A 13 0.157 5.510 -14.229 1.00 1.00 C ATOM 228 O LEU A 13 -0.481 4.695 -14.876 1.00 1.00 O ATOM 229 CB LEU A 13 1.857 3.685 -13.999 1.00 1.00 C ATOM 230 CG LEU A 13 2.338 3.889 -15.445 1.00 1.00 C ATOM 231 CD1 LEU A 13 3.507 4.892 -15.487 1.00 1.00 C ATOM 232 CD2 LEU A 13 2.797 2.538 -16.008 1.00 1.00 C ATOM 233 OXT LEU A 13 -0.097 6.702 -14.196 1.00 1.00 O ATOM 0 H LEU A 13 -0.056 4.680 -11.875 1.00 1.00 H new ATOM 0 HA LEU A 13 2.136 5.749 -13.448 1.00 1.00 H new ATOM 0 HB2 LEU A 13 2.675 3.304 -13.388 1.00 1.00 H new ATOM 0 HB3 LEU A 13 1.066 2.936 -13.975 1.00 1.00 H new ATOM 0 HG LEU A 13 1.520 4.287 -16.045 1.00 1.00 H new ATOM 0 HD11 LEU A 13 3.835 5.025 -16.518 1.00 1.00 H new ATOM 0 HD12 LEU A 13 3.179 5.850 -15.084 1.00 1.00 H new ATOM 0 HD13 LEU A 13 4.335 4.511 -14.889 1.00 1.00 H new ATOM 0 HD21 LEU A 13 3.141 2.669 -17.034 1.00 1.00 H new ATOM 0 HD22 LEU A 13 3.613 2.148 -15.399 1.00 1.00 H new ATOM 0 HD23 LEU A 13 1.964 1.835 -15.992 1.00 1.00 H new TER 245 LEU A 13