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+ -179:sc= 0 (180deg=-0.00244) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 -10.986 -7.216 -0.989 1.00 0.00 N ATOM 2 CA GLU A 1 -11.221 -5.762 -0.729 1.00 0.00 C ATOM 3 C GLU A 1 -11.375 -4.909 -2.032 1.00 0.00 C ATOM 4 O GLU A 1 -12.406 -4.255 -2.228 1.00 0.00 O ATOM 5 CB GLU A 1 -10.165 -5.197 0.269 1.00 0.00 C ATOM 6 CG GLU A 1 -10.340 -5.717 1.723 1.00 0.00 C ATOM 7 CD GLU A 1 -9.469 -5.115 2.806 1.00 0.00 C ATOM 8 OE1 GLU A 1 -9.667 -3.925 3.134 1.00 0.00 O ATOM 9 OE2 GLU A 1 -8.703 -5.878 3.429 1.00 0.00 O ATOM 0 H1 GLU A 1 -10.911 -7.723 -0.084 1.00 0.00 H new ATOM 0 H2 GLU A 1 -11.780 -7.603 -1.538 1.00 0.00 H new ATOM 0 H3 GLU A 1 -10.104 -7.334 -1.527 1.00 0.00 H new ATOM 0 HA GLU A 1 -12.194 -5.677 -0.245 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -9.168 -5.459 -0.084 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -10.226 -4.109 0.272 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -11.381 -5.564 2.009 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -10.166 -6.793 1.715 1.00 0.00 H new ATOM 17 N LEU A 2 -10.356 -4.902 -2.915 1.00 0.00 N ATOM 18 CA LEU A 2 -10.259 -3.990 -4.099 1.00 0.00 C ATOM 19 C LEU A 2 -9.843 -2.529 -3.705 1.00 0.00 C ATOM 20 O LEU A 2 -8.693 -2.145 -3.938 1.00 0.00 O ATOM 21 CB LEU A 2 -11.417 -4.066 -5.152 1.00 0.00 C ATOM 22 CG LEU A 2 -11.544 -5.347 -6.020 1.00 0.00 C ATOM 23 CD1 LEU A 2 -12.155 -6.535 -5.256 1.00 0.00 C ATOM 24 CD2 LEU A 2 -12.415 -5.065 -7.258 1.00 0.00 C ATOM 0 H LEU A 2 -9.560 -5.535 -2.835 1.00 0.00 H new ATOM 0 HA LEU A 2 -9.430 -4.411 -4.668 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -12.359 -3.931 -4.620 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -11.308 -3.217 -5.827 1.00 0.00 H new ATOM 0 HG LEU A 2 -10.529 -5.619 -6.310 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -12.217 -7.399 -5.917 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -11.527 -6.778 -4.399 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -13.154 -6.270 -4.910 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -12.497 -5.971 -7.859 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -13.409 -4.750 -6.940 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -11.957 -4.275 -7.853 1.00 0.00 H new ATOM 36 N LEU A 3 -10.744 -1.708 -3.125 1.00 0.00 N ATOM 37 CA LEU A 3 -10.389 -0.347 -2.618 1.00 0.00 C ATOM 38 C LEU A 3 -9.483 -0.339 -1.330 1.00 0.00 C ATOM 39 O LEU A 3 -9.944 -0.311 -0.189 1.00 0.00 O ATOM 40 CB LEU A 3 -11.614 0.620 -2.547 1.00 0.00 C ATOM 41 CG LEU A 3 -13.001 0.237 -1.948 1.00 0.00 C ATOM 42 CD1 LEU A 3 -13.853 -0.590 -2.922 1.00 0.00 C ATOM 43 CD2 LEU A 3 -12.954 -0.458 -0.580 1.00 0.00 C ATOM 0 H LEU A 3 -11.725 -1.955 -2.992 1.00 0.00 H new ATOM 0 HA LEU A 3 -9.737 0.071 -3.384 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -11.277 1.496 -1.994 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -11.805 0.943 -3.570 1.00 0.00 H new ATOM 0 HG LEU A 3 -13.476 1.204 -1.783 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -14.809 -0.830 -2.456 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -14.027 -0.015 -3.831 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -13.329 -1.513 -3.171 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -13.969 -0.683 -0.251 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -12.386 -1.385 -0.662 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -12.474 0.199 0.146 1.00 0.00 H new ATOM 55 N GLU A 4 -8.167 -0.311 -1.568 1.00 0.00 N ATOM 56 CA GLU A 4 -7.110 -0.514 -0.537 1.00 0.00 C ATOM 57 C GLU A 4 -5.729 -0.225 -1.222 1.00 0.00 C ATOM 58 O GLU A 4 -5.087 0.793 -0.919 1.00 0.00 O ATOM 59 CB GLU A 4 -7.192 -1.904 0.175 1.00 0.00 C ATOM 60 CG GLU A 4 -5.975 -2.206 1.096 1.00 0.00 C ATOM 61 CD GLU A 4 -6.012 -3.456 1.941 1.00 0.00 C ATOM 62 OE1 GLU A 4 -5.932 -4.561 1.368 1.00 0.00 O ATOM 63 OE2 GLU A 4 -5.952 -3.313 3.180 1.00 0.00 O ATOM 0 H GLU A 4 -7.785 -0.144 -2.499 1.00 0.00 H new ATOM 0 HA GLU A 4 -7.256 0.183 0.288 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -8.105 -1.945 0.769 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -7.268 -2.686 -0.581 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -5.086 -2.256 0.467 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -5.845 -1.356 1.765 1.00 0.00 H new ATOM 70 N LEU A 5 -5.277 -1.122 -2.125 1.00 0.00 N ATOM 71 CA LEU A 5 -3.892 -1.118 -2.659 1.00 0.00 C ATOM 72 C LEU A 5 -3.774 -0.226 -3.948 1.00 0.00 C ATOM 73 O LEU A 5 -4.353 0.866 -4.017 1.00 0.00 O ATOM 74 CB LEU A 5 -3.422 -2.619 -2.702 1.00 0.00 C ATOM 75 CG LEU A 5 -1.889 -2.890 -2.786 1.00 0.00 C ATOM 76 CD1 LEU A 5 -1.123 -2.389 -1.550 1.00 0.00 C ATOM 77 CD2 LEU A 5 -1.613 -4.391 -2.971 1.00 0.00 C ATOM 0 H LEU A 5 -5.858 -1.869 -2.505 1.00 0.00 H new ATOM 0 HA LEU A 5 -3.164 -0.612 -2.025 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -3.803 -3.117 -1.810 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -3.896 -3.096 -3.560 1.00 0.00 H new ATOM 0 HG LEU A 5 -1.531 -2.331 -3.650 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -0.061 -2.606 -1.667 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -1.264 -1.313 -1.446 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -1.500 -2.892 -0.660 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -0.537 -4.559 -3.027 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -2.023 -4.943 -2.125 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -2.083 -4.737 -3.892 1.00 0.00 H new ATOM 89 N ASP A 6 -2.914 -0.626 -4.892 1.00 0.00 N ATOM 90 CA ASP A 6 -2.631 0.090 -6.175 1.00 0.00 C ATOM 91 C ASP A 6 -2.397 1.652 -6.083 1.00 0.00 C ATOM 92 O ASP A 6 -3.015 2.503 -6.729 1.00 0.00 O ATOM 93 CB ASP A 6 -3.555 -0.430 -7.313 1.00 0.00 C ATOM 94 CG ASP A 6 -3.825 -1.940 -7.353 1.00 0.00 C ATOM 95 OD1 ASP A 6 -2.956 -2.700 -7.829 1.00 0.00 O ATOM 96 OD2 ASP A 6 -4.881 -2.367 -6.844 1.00 0.00 O ATOM 0 H ASP A 6 -2.370 -1.483 -4.796 1.00 0.00 H new ATOM 0 HA ASP A 6 -1.619 -0.188 -6.468 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -4.513 0.084 -7.234 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -3.115 -0.139 -8.267 1.00 0.00 H new ATOM 101 N LYS A 7 -1.454 1.982 -5.195 1.00 0.00 N ATOM 102 CA LYS A 7 -0.943 3.345 -4.932 1.00 0.00 C ATOM 103 C LYS A 7 0.603 3.152 -4.807 1.00 0.00 C ATOM 104 O LYS A 7 1.260 3.028 -5.838 1.00 0.00 O ATOM 105 CB LYS A 7 -1.733 4.023 -3.758 1.00 0.00 C ATOM 106 CG LYS A 7 -1.980 3.190 -2.459 1.00 0.00 C ATOM 107 CD LYS A 7 -2.989 3.766 -1.446 1.00 0.00 C ATOM 108 CE LYS A 7 -4.434 3.774 -1.982 1.00 0.00 C ATOM 109 NZ LYS A 7 -5.378 4.040 -0.862 1.00 0.00 N ATOM 0 H LYS A 7 -1.001 1.280 -4.610 1.00 0.00 H new ATOM 0 HA LYS A 7 -1.112 4.083 -5.716 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -1.198 4.930 -3.476 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -2.704 4.333 -4.145 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -2.322 2.197 -2.752 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -1.024 3.061 -1.951 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -2.950 3.180 -0.528 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -2.697 4.784 -1.187 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -4.543 4.537 -2.753 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -4.666 2.816 -2.447 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -6.353 4.045 -1.224 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -5.280 3.296 -0.141 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -5.161 4.964 -0.437 1.00 0.00 H new ATOM 123 N TRP A 8 1.156 3.055 -3.574 1.00 0.00 N ATOM 124 CA TRP A 8 2.477 2.409 -3.262 1.00 0.00 C ATOM 125 C TRP A 8 3.630 2.601 -4.305 1.00 0.00 C ATOM 126 O TRP A 8 3.933 1.763 -5.153 1.00 0.00 O ATOM 127 CB TRP A 8 2.223 0.992 -2.657 1.00 0.00 C ATOM 128 CG TRP A 8 3.311 -0.103 -2.709 1.00 0.00 C ATOM 129 CD1 TRP A 8 4.076 -0.544 -1.605 1.00 0.00 C ATOM 130 CD2 TRP A 8 3.546 -1.035 -3.713 1.00 0.00 C ATOM 131 NE1 TRP A 8 4.781 -1.729 -1.891 1.00 0.00 N ATOM 132 CE2 TRP A 8 4.427 -2.024 -3.194 1.00 0.00 C ATOM 133 CE3 TRP A 8 3.000 -1.187 -5.015 1.00 0.00 C ATOM 134 CZ2 TRP A 8 4.725 -3.176 -3.958 1.00 0.00 C ATOM 135 CZ3 TRP A 8 3.332 -2.314 -5.760 1.00 0.00 C ATOM 136 CH2 TRP A 8 4.179 -3.307 -5.230 1.00 0.00 C ATOM 0 H TRP A 8 0.696 3.428 -2.744 1.00 0.00 H new ATOM 0 HA TRP A 8 2.970 2.983 -2.477 1.00 0.00 H new ATOM 0 HB2 TRP A 8 1.964 1.135 -1.608 1.00 0.00 H new ATOM 0 HB3 TRP A 8 1.340 0.588 -3.151 1.00 0.00 H new ATOM 0 HD1 TRP A 8 4.115 -0.033 -0.655 1.00 0.00 H new ATOM 0 HE1 TRP A 8 5.408 -2.250 -1.278 1.00 0.00 H new ATOM 0 HE3 TRP A 8 2.336 -0.438 -5.421 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 5.369 -3.945 -3.558 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 2.935 -2.429 -6.758 1.00 0.00 H new ATOM 0 HH2 TRP A 8 4.407 -4.182 -5.820 1.00 0.00 H new ATOM 147 N ALA A 9 4.207 3.796 -4.243 1.00 0.00 N ATOM 148 CA ALA A 9 5.141 4.292 -5.262 1.00 0.00 C ATOM 149 C ALA A 9 5.945 5.432 -4.595 1.00 0.00 C ATOM 150 O ALA A 9 5.670 6.604 -4.880 1.00 0.00 O ATOM 151 CB ALA A 9 4.312 4.807 -6.468 1.00 0.00 C ATOM 0 H ALA A 9 4.043 4.456 -3.483 1.00 0.00 H new ATOM 0 HA ALA A 9 5.823 3.524 -5.627 1.00 0.00 H new ATOM 0 HB1 ALA A 9 4.985 5.181 -7.239 1.00 0.00 H new ATOM 0 HB2 ALA A 9 3.714 3.991 -6.873 1.00 0.00 H new ATOM 0 HB3 ALA A 9 3.654 5.611 -6.140 1.00 0.00 H new ATOM 157 N SER A 10 6.934 5.177 -3.701 1.00 0.00 N ATOM 158 CA SER A 10 7.992 6.215 -3.477 1.00 0.00 C ATOM 159 C SER A 10 9.440 5.873 -3.967 1.00 0.00 C ATOM 160 O SER A 10 9.934 4.742 -3.925 1.00 0.00 O ATOM 161 CB SER A 10 7.760 7.193 -2.280 1.00 0.00 C ATOM 162 OG SER A 10 7.706 8.553 -2.748 1.00 0.00 O ATOM 0 H SER A 10 7.028 4.323 -3.152 1.00 0.00 H new ATOM 0 HA SER A 10 7.811 6.951 -4.261 1.00 0.00 H new ATOM 0 HB2 SER A 10 6.831 6.940 -1.770 1.00 0.00 H new ATOM 0 HB3 SER A 10 8.563 7.084 -1.552 1.00 0.00 H new ATOM 0 HG SER A 10 7.559 9.155 -1.989 1.00 0.00 H new ATOM 168 N LEU A 11 10.032 6.925 -4.569 1.00 0.00 N ATOM 169 CA LEU A 11 10.805 6.855 -5.839 1.00 0.00 C ATOM 170 C LEU A 11 10.002 6.383 -7.112 1.00 0.00 C ATOM 171 O LEU A 11 9.325 5.357 -7.078 1.00 0.00 O ATOM 172 CB LEU A 11 12.156 6.095 -5.730 1.00 0.00 C ATOM 173 CG LEU A 11 13.269 6.585 -4.767 1.00 0.00 C ATOM 174 CD1 LEU A 11 13.790 7.983 -5.127 1.00 0.00 C ATOM 175 CD2 LEU A 11 12.892 6.523 -3.277 1.00 0.00 C ATOM 0 H LEU A 11 9.989 7.868 -4.183 1.00 0.00 H new ATOM 0 HA LEU A 11 11.031 7.908 -6.004 1.00 0.00 H new ATOM 0 HB2 LEU A 11 11.923 5.067 -5.453 1.00 0.00 H new ATOM 0 HB3 LEU A 11 12.588 6.066 -6.730 1.00 0.00 H new ATOM 0 HG LEU A 11 14.076 5.867 -4.914 1.00 0.00 H new ATOM 0 HD11 LEU A 11 14.567 8.275 -4.420 1.00 0.00 H new ATOM 0 HD12 LEU A 11 14.204 7.969 -6.135 1.00 0.00 H new ATOM 0 HD13 LEU A 11 12.970 8.700 -5.081 1.00 0.00 H new ATOM 0 HD21 LEU A 11 13.726 6.883 -2.675 1.00 0.00 H new ATOM 0 HD22 LEU A 11 12.018 7.148 -3.097 1.00 0.00 H new ATOM 0 HD23 LEU A 11 12.664 5.493 -3.002 1.00 0.00 H new ATOM 187 N TRP A 12 10.179 7.087 -8.257 1.00 0.00 N ATOM 188 CA TRP A 12 9.759 6.609 -9.620 1.00 0.00 C ATOM 189 C TRP A 12 8.214 6.358 -9.838 1.00 0.00 C ATOM 190 O TRP A 12 7.693 5.323 -9.419 1.00 0.00 O ATOM 191 CB TRP A 12 10.673 5.411 -10.057 1.00 0.00 C ATOM 192 CG TRP A 12 10.617 5.041 -11.553 1.00 0.00 C ATOM 193 CD1 TRP A 12 9.492 4.505 -12.218 1.00 0.00 C ATOM 194 CD2 TRP A 12 11.549 5.284 -12.554 1.00 0.00 C ATOM 195 NE1 TRP A 12 9.658 4.494 -13.615 1.00 0.00 N ATOM 196 CE2 TRP A 12 10.930 5.001 -13.802 1.00 0.00 C ATOM 197 CE3 TRP A 12 12.895 5.736 -12.513 1.00 0.00 C ATOM 198 CZ2 TRP A 12 11.614 5.259 -15.009 1.00 0.00 C ATOM 199 CZ3 TRP A 12 13.566 5.943 -13.720 1.00 0.00 C ATOM 200 CH2 TRP A 12 12.927 5.733 -14.950 1.00 0.00 C ATOM 0 H TRP A 12 10.618 8.008 -8.273 1.00 0.00 H new ATOM 0 HA TRP A 12 9.920 7.447 -10.299 1.00 0.00 H new ATOM 0 HB2 TRP A 12 11.704 5.651 -9.799 1.00 0.00 H new ATOM 0 HB3 TRP A 12 10.395 4.533 -9.473 1.00 0.00 H new ATOM 0 HD1 TRP A 12 8.608 4.146 -11.713 1.00 0.00 H new ATOM 0 HE1 TRP A 12 8.994 4.184 -14.325 1.00 0.00 H new ATOM 0 HE3 TRP A 12 13.388 5.916 -11.569 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 11.131 5.093 -15.961 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 14.595 6.271 -13.706 1.00 0.00 H new ATOM 0 HH2 TRP A 12 13.458 5.941 -15.867 1.00 0.00 H new ATOM 211 N ASN A 13 7.508 7.241 -10.570 1.00 0.00 N ATOM 212 CA ASN A 13 6.086 7.009 -10.976 1.00 0.00 C ATOM 213 C ASN A 13 5.666 7.906 -12.177 1.00 0.00 C ATOM 214 O ASN A 13 5.689 9.155 -12.059 1.00 0.00 O ATOM 215 CB ASN A 13 5.078 7.072 -9.790 1.00 0.00 C ATOM 216 CG ASN A 13 5.117 8.298 -8.871 1.00 0.00 C ATOM 217 OD1 ASN A 13 5.638 8.270 -7.763 1.00 0.00 O ATOM 218 ND2 ASN A 13 4.312 9.286 -9.149 1.00 0.00 N ATOM 219 OXT ASN A 13 5.167 7.357 -13.185 1.00 0.00 O ATOM 0 H ASN A 13 7.890 8.128 -10.899 1.00 0.00 H new ATOM 0 HA ASN A 13 6.042 5.977 -11.325 1.00 0.00 H new ATOM 0 HB2 ASN A 13 4.072 6.998 -10.204 1.00 0.00 H new ATOM 0 HB3 ASN A 13 5.235 6.188 -9.172 1.00 0.00 H new ATOM 0 HD21 ASN A 13 4.131 10.008 -8.452 1.00 0.00 H new ATOM 0 HD22 ASN A 13 3.863 9.336 -10.064 1.00 0.00 H new TER 226 ASN A 13