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+ 147:sc= 0.0293 (180deg=0) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 ASN : amide:sc= -1.07 K(o=-1.1,f=-4!) USER MOD Single : A 6 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.107) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -6.806 -3.855 9.407 1.00 1.00 N ATOM 2 CA GLU A 1 -7.071 -4.961 8.444 1.00 1.00 C ATOM 3 C GLU A 1 -5.920 -5.963 8.484 1.00 1.00 C ATOM 4 O GLU A 1 -4.761 -5.587 8.656 1.00 1.00 O ATOM 5 CB GLU A 1 -7.219 -4.372 7.038 1.00 1.00 C ATOM 6 CG GLU A 1 -7.611 -5.477 6.058 1.00 1.00 C ATOM 7 CD GLU A 1 -7.867 -4.882 4.678 1.00 1.00 C ATOM 8 OE1 GLU A 1 -7.047 -4.095 4.232 1.00 1.00 O ATOM 9 OE2 GLU A 1 -8.879 -5.220 4.087 1.00 1.00 O ATOM 0 H1 GLU A 1 -7.203 -2.969 9.035 1.00 1.00 H new ATOM 0 H2 GLU A 1 -7.250 -4.077 10.321 1.00 1.00 H new ATOM 0 H3 GLU A 1 -5.780 -3.747 9.537 1.00 1.00 H new ATOM 0 HA GLU A 1 -7.991 -5.479 8.715 1.00 1.00 H new ATOM 0 HB2 GLU A 1 -7.976 -3.588 7.039 1.00 1.00 H new ATOM 0 HB3 GLU A 1 -6.282 -3.910 6.726 1.00 1.00 H new ATOM 0 HG2 GLU A 1 -6.817 -6.222 6.001 1.00 1.00 H new ATOM 0 HG3 GLU A 1 -8.505 -5.990 6.414 1.00 1.00 H new ATOM 18 N LEU A 2 -6.250 -7.243 8.334 1.00 1.00 N ATOM 19 CA LEU A 2 -5.235 -8.294 8.362 1.00 1.00 C ATOM 20 C LEU A 2 -4.258 -8.120 7.203 1.00 1.00 C ATOM 21 O LEU A 2 -3.053 -8.319 7.359 1.00 1.00 O ATOM 22 CB LEU A 2 -5.890 -9.676 8.255 1.00 1.00 C ATOM 23 CG LEU A 2 -6.708 -9.988 9.516 1.00 1.00 C ATOM 24 CD1 LEU A 2 -7.563 -11.231 9.252 1.00 1.00 C ATOM 25 CD2 LEU A 2 -5.777 -10.254 10.715 1.00 1.00 C ATOM 0 H LEU A 2 -7.204 -7.576 8.193 1.00 1.00 H new ATOM 0 HA LEU A 2 -4.698 -8.218 9.308 1.00 1.00 H new ATOM 0 HB2 LEU A 2 -6.537 -9.710 7.378 1.00 1.00 H new ATOM 0 HB3 LEU A 2 -5.123 -10.438 8.115 1.00 1.00 H new ATOM 0 HG LEU A 2 -7.342 -9.133 9.752 1.00 1.00 H new ATOM 0 HD11 LEU A 2 -8.150 -11.464 10.140 1.00 1.00 H new ATOM 0 HD12 LEU A 2 -8.233 -11.040 8.414 1.00 1.00 H new ATOM 0 HD13 LEU A 2 -6.915 -12.074 9.013 1.00 1.00 H new ATOM 0 HD21 LEU A 2 -6.376 -10.473 11.599 1.00 1.00 H new ATOM 0 HD22 LEU A 2 -5.132 -11.105 10.493 1.00 1.00 H new ATOM 0 HD23 LEU A 2 -5.163 -9.373 10.902 1.00 1.00 H new ATOM 37 N TYR A 3 -4.785 -7.754 6.040 1.00 1.00 N ATOM 38 CA TYR A 3 -3.949 -7.559 4.861 1.00 1.00 C ATOM 39 C TYR A 3 -3.054 -6.339 5.048 1.00 1.00 C ATOM 40 O TYR A 3 -3.481 -5.328 5.605 1.00 1.00 O ATOM 41 CB TYR A 3 -4.827 -7.360 3.625 1.00 1.00 C ATOM 42 CG TYR A 3 -5.626 -8.614 3.358 1.00 1.00 C ATOM 43 CD1 TYR A 3 -6.890 -8.776 3.942 1.00 1.00 C ATOM 44 CD2 TYR A 3 -5.114 -9.615 2.520 1.00 1.00 C ATOM 45 CE1 TYR A 3 -7.633 -9.935 3.698 1.00 1.00 C ATOM 46 CE2 TYR A 3 -5.862 -10.773 2.275 1.00 1.00 C ATOM 47 CZ TYR A 3 -7.120 -10.932 2.864 1.00 1.00 C ATOM 48 OH TYR A 3 -7.853 -12.076 2.626 1.00 1.00 O ATOM 0 H TYR A 3 -5.780 -7.587 5.888 1.00 1.00 H new ATOM 0 HA TYR A 3 -3.327 -8.444 4.725 1.00 1.00 H new ATOM 0 HB2 TYR A 3 -5.499 -6.515 3.777 1.00 1.00 H new ATOM 0 HB3 TYR A 3 -4.206 -7.122 2.761 1.00 1.00 H new ATOM 0 HD1 TYR A 3 -7.291 -8.004 4.582 1.00 1.00 H new ATOM 0 HD2 TYR A 3 -4.143 -9.493 2.064 1.00 1.00 H new ATOM 0 HE1 TYR A 3 -8.604 -10.060 4.154 1.00 1.00 H new ATOM 0 HE2 TYR A 3 -5.467 -11.544 1.630 1.00 1.00 H new ATOM 0 HH TYR A 3 -7.353 -12.666 2.024 1.00 1.00 H new ATOM 58 N GLU A 4 -1.812 -6.435 4.586 1.00 1.00 N ATOM 59 CA GLU A 4 -0.883 -5.319 4.724 1.00 1.00 C ATOM 60 C GLU A 4 -1.375 -4.124 3.914 1.00 1.00 C ATOM 61 O GLU A 4 -1.737 -4.262 2.745 1.00 1.00 O ATOM 62 CB GLU A 4 0.524 -5.718 4.253 1.00 1.00 C ATOM 63 CG GLU A 4 1.119 -6.777 5.196 1.00 1.00 C ATOM 64 CD GLU A 4 0.589 -8.165 4.838 1.00 1.00 C ATOM 65 OE1 GLU A 4 -0.260 -8.247 3.968 1.00 1.00 O ATOM 66 OE2 GLU A 4 1.029 -9.123 5.453 1.00 1.00 O ATOM 0 H GLU A 4 -1.430 -7.258 4.121 1.00 1.00 H new ATOM 0 HA GLU A 4 -0.834 -5.046 5.778 1.00 1.00 H new ATOM 0 HB2 GLU A 4 0.478 -6.110 3.237 1.00 1.00 H new ATOM 0 HB3 GLU A 4 1.169 -4.840 4.227 1.00 1.00 H new ATOM 0 HG2 GLU A 4 2.207 -6.766 5.125 1.00 1.00 H new ATOM 0 HG3 GLU A 4 0.864 -6.538 6.229 1.00 1.00 H new ATOM 73 N ASN A 5 -1.388 -2.956 4.545 1.00 1.00 N ATOM 74 CA ASN A 5 -1.839 -1.738 3.879 1.00 1.00 C ATOM 75 C ASN A 5 -0.718 -1.154 3.026 1.00 1.00 C ATOM 76 O ASN A 5 0.452 -1.482 3.217 1.00 1.00 O ATOM 77 CB ASN A 5 -2.274 -0.705 4.919 1.00 1.00 C ATOM 78 CG ASN A 5 -1.084 -0.283 5.774 1.00 1.00 C ATOM 79 OD1 ASN A 5 -0.004 -0.865 5.673 1.00 1.00 O ATOM 80 ND2 ASN A 5 -1.220 0.709 6.611 1.00 1.00 N ATOM 0 H ASN A 5 -1.093 -2.826 5.513 1.00 1.00 H new ATOM 0 HA ASN A 5 -2.684 -1.987 3.237 1.00 1.00 H new ATOM 0 HB2 ASN A 5 -2.700 0.166 4.421 1.00 1.00 H new ATOM 0 HB3 ASN A 5 -3.056 -1.124 5.553 1.00 1.00 H new ATOM 0 HD21 ASN A 5 -0.430 1.005 7.184 1.00 1.00 H new ATOM 0 HD22 ASN A 5 -2.116 1.189 6.692 1.00 1.00 H new ATOM 87 N LYS A 6 -1.085 -0.288 2.087 1.00 1.00 N ATOM 88 CA LYS A 6 -0.101 0.337 1.210 1.00 1.00 C ATOM 89 C LYS A 6 0.831 1.228 2.028 1.00 1.00 C ATOM 90 O LYS A 6 0.431 1.753 3.067 1.00 1.00 O ATOM 91 CB LYS A 6 -0.808 1.205 0.164 1.00 1.00 C ATOM 92 CG LYS A 6 -1.437 0.319 -0.913 1.00 1.00 C ATOM 93 CD LYS A 6 -2.259 1.189 -1.867 1.00 1.00 C ATOM 94 CE LYS A 6 -2.577 0.401 -3.139 1.00 1.00 C ATOM 95 NZ LYS A 6 -3.415 -0.784 -2.802 1.00 1.00 N ATOM 0 H LYS A 6 -2.049 -0.004 1.914 1.00 1.00 H new ATOM 0 HA LYS A 6 0.471 -0.448 0.716 1.00 1.00 H new ATOM 0 HB2 LYS A 6 -1.577 1.811 0.642 1.00 1.00 H new ATOM 0 HB3 LYS A 6 -0.096 1.894 -0.290 1.00 1.00 H new ATOM 0 HG2 LYS A 6 -0.660 -0.211 -1.464 1.00 1.00 H new ATOM 0 HG3 LYS A 6 -2.073 -0.437 -0.453 1.00 1.00 H new ATOM 0 HD2 LYS A 6 -3.183 1.504 -1.382 1.00 1.00 H new ATOM 0 HD3 LYS A 6 -1.706 2.094 -2.117 1.00 1.00 H new ATOM 0 HE2 LYS A 6 -3.102 1.038 -3.851 1.00 1.00 H new ATOM 0 HE3 LYS A 6 -1.653 0.080 -3.619 1.00 1.00 H new ATOM 0 HZ1 LYS A 6 -3.755 -1.229 -3.678 1.00 1.00 H new ATOM 0 HZ2 LYS A 6 -2.847 -1.469 -2.263 1.00 1.00 H new ATOM 0 HZ3 LYS A 6 -4.229 -0.482 -2.229 1.00 1.00 H new ATOM 109 N PRO A 7 2.042 1.448 1.581 1.00 1.00 N ATOM 110 CA PRO A 7 2.991 2.332 2.294 1.00 1.00 C ATOM 111 C PRO A 7 2.795 3.765 1.820 1.00 1.00 C ATOM 112 O PRO A 7 1.720 4.338 1.993 1.00 1.00 O ATOM 113 CB PRO A 7 4.333 1.770 1.854 1.00 1.00 C ATOM 114 CG PRO A 7 4.102 1.455 0.417 1.00 1.00 C ATOM 115 CD PRO A 7 2.666 0.903 0.352 1.00 1.00 C ATOM 0 HA PRO A 7 2.878 2.358 3.378 1.00 1.00 H new ATOM 0 HB2 PRO A 7 5.138 2.494 1.985 1.00 1.00 H new ATOM 0 HB3 PRO A 7 4.607 0.882 2.424 1.00 1.00 H new ATOM 0 HG2 PRO A 7 4.211 2.344 -0.204 1.00 1.00 H new ATOM 0 HG3 PRO A 7 4.823 0.722 0.053 1.00 1.00 H new ATOM 0 HD2 PRO A 7 2.146 1.236 -0.546 1.00 1.00 H new ATOM 0 HD3 PRO A 7 2.653 -0.187 0.342 1.00 1.00 H new ATOM 123 N ARG A 8 3.809 4.328 1.173 1.00 1.00 N ATOM 124 CA ARG A 8 3.688 5.673 0.632 1.00 1.00 C ATOM 125 C ARG A 8 3.050 5.583 -0.749 1.00 1.00 C ATOM 126 O ARG A 8 1.850 5.341 -0.874 1.00 1.00 O ATOM 127 CB ARG A 8 5.069 6.337 0.575 1.00 1.00 C ATOM 128 CG ARG A 8 4.937 7.795 0.131 1.00 1.00 C ATOM 129 CD ARG A 8 6.324 8.436 0.074 1.00 1.00 C ATOM 130 NE ARG A 8 7.132 7.796 -0.958 1.00 1.00 N ATOM 131 CZ ARG A 8 8.413 8.112 -1.123 1.00 1.00 C ATOM 132 NH1 ARG A 8 8.973 9.000 -0.347 1.00 1.00 N ATOM 133 NH2 ARG A 8 9.116 7.529 -2.056 1.00 1.00 N ATOM 0 H ARG A 8 4.711 3.880 1.013 1.00 1.00 H new ATOM 0 HA ARG A 8 3.056 6.289 1.271 1.00 1.00 H new ATOM 0 HB2 ARG A 8 5.544 6.289 1.555 1.00 1.00 H new ATOM 0 HB3 ARG A 8 5.713 5.795 -0.118 1.00 1.00 H new ATOM 0 HG2 ARG A 8 4.460 7.847 -0.848 1.00 1.00 H new ATOM 0 HG3 ARG A 8 4.300 8.342 0.826 1.00 1.00 H new ATOM 0 HD2 ARG A 8 6.232 9.502 -0.135 1.00 1.00 H new ATOM 0 HD3 ARG A 8 6.816 8.342 1.042 1.00 1.00 H new ATOM 0 HE ARG A 8 6.707 7.094 -1.564 1.00 1.00 H new ATOM 0 HH11 ARG A 8 8.428 9.452 0.387 1.00 1.00 H new ATOM 0 HH12 ARG A 8 9.956 9.242 -0.475 1.00 1.00 H new ATOM 0 HH21 ARG A 8 8.683 6.830 -2.659 1.00 1.00 H new ATOM 0 HH22 ARG A 8 10.099 7.772 -2.181 1.00 1.00 H new ATOM 147 N ARG A 9 3.871 5.731 -1.787 1.00 1.00 N ATOM 148 CA ARG A 9 3.402 5.610 -3.164 1.00 1.00 C ATOM 149 C ARG A 9 3.725 4.190 -3.650 1.00 1.00 C ATOM 150 O ARG A 9 4.895 3.886 -3.874 1.00 1.00 O ATOM 151 CB ARG A 9 4.121 6.623 -4.070 1.00 1.00 C ATOM 152 CG ARG A 9 3.503 8.021 -3.919 1.00 1.00 C ATOM 153 CD ARG A 9 4.010 8.939 -5.042 1.00 1.00 C ATOM 154 NE ARG A 9 3.946 10.334 -4.619 1.00 1.00 N ATOM 155 CZ ARG A 9 4.920 10.892 -3.906 1.00 1.00 C ATOM 156 NH1 ARG A 9 5.974 10.198 -3.569 1.00 1.00 N ATOM 157 NH2 ARG A 9 4.827 12.144 -3.548 1.00 1.00 N ATOM 0 H ARG A 9 4.866 5.935 -1.699 1.00 1.00 H new ATOM 0 HA ARG A 9 2.331 5.806 -3.204 1.00 1.00 H new ATOM 0 HB2 ARG A 9 5.180 6.659 -3.815 1.00 1.00 H new ATOM 0 HB3 ARG A 9 4.054 6.301 -5.109 1.00 1.00 H new ATOM 0 HG2 ARG A 9 2.416 7.954 -3.955 1.00 1.00 H new ATOM 0 HG3 ARG A 9 3.764 8.441 -2.948 1.00 1.00 H new ATOM 0 HD2 ARG A 9 5.036 8.677 -5.301 1.00 1.00 H new ATOM 0 HD3 ARG A 9 3.408 8.795 -5.939 1.00 1.00 H new ATOM 0 HE ARG A 9 3.134 10.895 -4.877 1.00 1.00 H new ATOM 0 HH11 ARG A 9 6.054 9.222 -3.853 1.00 1.00 H new ATOM 0 HH12 ARG A 9 6.717 10.633 -3.022 1.00 1.00 H new ATOM 0 HH21 ARG A 9 4.009 12.691 -3.815 1.00 1.00 H new ATOM 0 HH22 ARG A 9 5.572 12.575 -3.001 1.00 1.00 H new ATOM 171 N PRO A 10 2.760 3.304 -3.820 1.00 1.00 N ATOM 172 CA PRO A 10 3.066 1.919 -4.289 1.00 1.00 C ATOM 173 C PRO A 10 3.736 1.903 -5.675 1.00 1.00 C ATOM 174 O PRO A 10 3.688 0.894 -6.380 1.00 1.00 O ATOM 175 CB PRO A 10 1.694 1.207 -4.334 1.00 1.00 C ATOM 176 CG PRO A 10 0.760 2.066 -3.533 1.00 1.00 C ATOM 177 CD PRO A 10 1.315 3.491 -3.587 1.00 1.00 C ATOM 0 HA PRO A 10 3.775 1.426 -3.624 1.00 1.00 H new ATOM 0 HB2 PRO A 10 1.343 1.100 -5.360 1.00 1.00 H new ATOM 0 HB3 PRO A 10 1.760 0.204 -3.913 1.00 1.00 H new ATOM 0 HG2 PRO A 10 -0.249 2.028 -3.944 1.00 1.00 H new ATOM 0 HG3 PRO A 10 0.698 1.714 -2.503 1.00 1.00 H new ATOM 0 HD2 PRO A 10 0.853 4.069 -4.388 1.00 1.00 H new ATOM 0 HD3 PRO A 10 1.127 4.028 -2.657 1.00 1.00 H new ATOM 185 N TYR A 11 4.344 3.023 -6.064 1.00 1.00 N ATOM 186 CA TYR A 11 4.997 3.117 -7.364 1.00 1.00 C ATOM 187 C TYR A 11 3.991 2.840 -8.477 1.00 1.00 C ATOM 188 O TYR A 11 4.341 2.347 -9.547 1.00 1.00 O ATOM 189 CB TYR A 11 6.160 2.122 -7.440 1.00 1.00 C ATOM 190 CG TYR A 11 6.954 2.374 -8.702 1.00 1.00 C ATOM 191 CD1 TYR A 11 7.839 3.460 -8.763 1.00 1.00 C ATOM 192 CD2 TYR A 11 6.804 1.531 -9.811 1.00 1.00 C ATOM 193 CE1 TYR A 11 8.572 3.700 -9.932 1.00 1.00 C ATOM 194 CE2 TYR A 11 7.537 1.773 -10.979 1.00 1.00 C ATOM 195 CZ TYR A 11 8.420 2.858 -11.038 1.00 1.00 C ATOM 196 OH TYR A 11 9.140 3.098 -12.190 1.00 1.00 O ATOM 0 H TYR A 11 4.397 3.871 -5.500 1.00 1.00 H new ATOM 0 HA TYR A 11 5.390 4.126 -7.491 1.00 1.00 H new ATOM 0 HB2 TYR A 11 6.802 2.229 -6.566 1.00 1.00 H new ATOM 0 HB3 TYR A 11 5.780 1.100 -7.434 1.00 1.00 H new ATOM 0 HD1 TYR A 11 7.955 4.111 -7.909 1.00 1.00 H new ATOM 0 HD2 TYR A 11 6.123 0.694 -9.765 1.00 1.00 H new ATOM 0 HE1 TYR A 11 9.255 4.535 -9.979 1.00 1.00 H new ATOM 0 HE2 TYR A 11 7.421 1.123 -11.834 1.00 1.00 H new ATOM 0 HH TYR A 11 8.918 2.420 -12.862 1.00 1.00 H new ATOM 206 N ILE A 12 2.726 3.168 -8.208 1.00 1.00 N ATOM 207 CA ILE A 12 1.647 2.963 -9.180 1.00 1.00 C ATOM 208 C ILE A 12 0.763 4.206 -9.265 1.00 1.00 C ATOM 209 O ILE A 12 0.481 4.847 -8.253 1.00 1.00 O ATOM 210 CB ILE A 12 0.803 1.743 -8.771 1.00 1.00 C ATOM 211 CG1 ILE A 12 -0.106 1.319 -9.940 1.00 1.00 C ATOM 212 CG2 ILE A 12 -0.062 2.091 -7.550 1.00 1.00 C ATOM 213 CD1 ILE A 12 0.727 0.801 -11.124 1.00 1.00 C ATOM 0 H ILE A 12 2.422 3.577 -7.325 1.00 1.00 H new ATOM 0 HA ILE A 12 2.087 2.782 -10.161 1.00 1.00 H new ATOM 0 HB ILE A 12 1.472 0.920 -8.517 1.00 1.00 H new ATOM 0 HG12 ILE A 12 -0.794 0.542 -9.607 1.00 1.00 H new ATOM 0 HG13 ILE A 12 -0.712 2.166 -10.260 1.00 1.00 H new ATOM 0 HG21 ILE A 12 -0.657 1.223 -7.266 1.00 1.00 H new ATOM 0 HG22 ILE A 12 0.581 2.378 -6.718 1.00 1.00 H new ATOM 0 HG23 ILE A 12 -0.725 2.920 -7.798 1.00 1.00 H new ATOM 0 HD11 ILE A 12 0.062 0.508 -11.936 1.00 1.00 H new ATOM 0 HD12 ILE A 12 1.397 1.588 -11.470 1.00 1.00 H new ATOM 0 HD13 ILE A 12 1.314 -0.061 -10.807 1.00 1.00 H new ATOM 225 N LEU A 13 0.338 4.543 -10.478 1.00 1.00 N ATOM 226 CA LEU A 13 -0.509 5.714 -10.679 1.00 1.00 C ATOM 227 C LEU A 13 -1.163 5.673 -12.063 1.00 1.00 C ATOM 228 O LEU A 13 -1.624 6.711 -12.508 1.00 1.00 O ATOM 229 CB LEU A 13 0.326 6.998 -10.526 1.00 1.00 C ATOM 230 CG LEU A 13 1.739 6.772 -11.073 1.00 1.00 C ATOM 231 CD1 LEU A 13 1.664 6.308 -12.529 1.00 1.00 C ATOM 232 CD2 LEU A 13 2.517 8.089 -11.002 1.00 1.00 C ATOM 233 OXT LEU A 13 -1.199 4.603 -12.648 1.00 1.00 O ATOM 0 H LEU A 13 0.563 4.028 -11.329 1.00 1.00 H new ATOM 0 HA LEU A 13 -1.296 5.708 -9.925 1.00 1.00 H new ATOM 0 HB2 LEU A 13 -0.153 7.819 -11.060 1.00 1.00 H new ATOM 0 HB3 LEU A 13 0.375 7.287 -9.476 1.00 1.00 H new ATOM 0 HG LEU A 13 2.241 6.009 -10.479 1.00 1.00 H new ATOM 0 HD11 LEU A 13 2.672 6.149 -12.913 1.00 1.00 H new ATOM 0 HD12 LEU A 13 1.103 5.375 -12.585 1.00 1.00 H new ATOM 0 HD13 LEU A 13 1.164 7.069 -13.128 1.00 1.00 H new ATOM 0 HD21 LEU A 13 3.525 7.938 -11.389 1.00 1.00 H new ATOM 0 HD22 LEU A 13 2.008 8.845 -11.600 1.00 1.00 H new ATOM 0 HD23 LEU A 13 2.573 8.423 -9.966 1.00 1.00 H new TER 245 LEU A 13