USER MOD reduce.3.24.130724 H: found=0, std=0, add=111, rem=0, adj=1 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+ 180:sc= 0 (180deg=0) 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 -11.163 -1.894 0.521 1.00 0.00 N ATOM 2 CA GLU A 1 -11.075 -0.685 -0.327 1.00 0.00 C ATOM 3 C GLU A 1 -10.059 0.307 0.321 1.00 0.00 C ATOM 4 O GLU A 1 -10.416 0.982 1.289 1.00 0.00 O ATOM 5 CB GLU A 1 -12.501 -0.101 -0.522 1.00 0.00 C ATOM 6 CG GLU A 1 -12.578 1.079 -1.516 1.00 0.00 C ATOM 7 CD GLU A 1 -13.991 1.640 -1.676 1.00 0.00 C ATOM 8 OE1 GLU A 1 -14.366 2.561 -0.918 1.00 0.00 O ATOM 9 OE2 GLU A 1 -14.733 1.167 -2.566 1.00 0.00 O ATOM 0 H1 GLU A 1 -11.838 -2.565 0.100 1.00 0.00 H new ATOM 0 H2 GLU A 1 -10.226 -2.341 0.587 1.00 0.00 H new ATOM 0 H3 GLU A 1 -11.487 -1.628 1.473 1.00 0.00 H new ATOM 0 HA GLU A 1 -10.697 -0.910 -1.325 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -13.161 -0.896 -0.869 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -12.880 0.229 0.445 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -11.914 1.875 -1.178 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -12.212 0.751 -2.489 1.00 0.00 H new ATOM 17 N LEU A 2 -8.787 0.512 -0.083 1.00 0.00 N ATOM 18 CA LEU A 2 -8.063 -0.182 -1.185 1.00 0.00 C ATOM 19 C LEU A 2 -8.491 0.260 -2.624 1.00 0.00 C ATOM 20 O LEU A 2 -9.310 -0.420 -3.241 1.00 0.00 O ATOM 21 CB LEU A 2 -7.862 -1.716 -0.965 1.00 0.00 C ATOM 22 CG LEU A 2 -6.729 -2.410 -1.786 1.00 0.00 C ATOM 23 CD1 LEU A 2 -6.159 -3.627 -1.030 1.00 0.00 C ATOM 24 CD2 LEU A 2 -7.177 -2.862 -3.191 1.00 0.00 C ATOM 0 H LEU A 2 -8.197 1.207 0.375 1.00 0.00 H new ATOM 0 HA LEU A 2 -7.043 0.196 -1.122 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -7.663 -1.883 0.094 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -8.802 -2.217 -1.196 1.00 0.00 H new ATOM 0 HG LEU A 2 -5.958 -1.649 -1.911 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -5.372 -4.090 -1.626 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -5.747 -3.302 -0.075 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -6.954 -4.351 -0.854 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -6.340 -3.336 -3.705 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -7.997 -3.574 -3.100 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -7.511 -1.996 -3.763 1.00 0.00 H new ATOM 36 N LEU A 3 -7.971 1.296 -3.317 1.00 0.00 N ATOM 37 CA LEU A 3 -7.391 2.558 -2.752 1.00 0.00 C ATOM 38 C LEU A 3 -6.079 2.511 -1.888 1.00 0.00 C ATOM 39 O LEU A 3 -5.924 3.325 -0.970 1.00 0.00 O ATOM 40 CB LEU A 3 -8.493 3.480 -2.121 1.00 0.00 C ATOM 41 CG LEU A 3 -9.828 3.734 -2.878 1.00 0.00 C ATOM 42 CD1 LEU A 3 -10.766 4.619 -2.034 1.00 0.00 C ATOM 43 CD2 LEU A 3 -9.636 4.355 -4.276 1.00 0.00 C ATOM 0 H LEU A 3 -7.937 1.286 -4.336 1.00 0.00 H new ATOM 0 HA LEU A 3 -6.989 3.007 -3.660 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -8.748 3.060 -1.148 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -8.035 4.452 -1.938 1.00 0.00 H new ATOM 0 HG LEU A 3 -10.279 2.754 -3.032 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -11.695 4.787 -2.578 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -10.984 4.121 -1.089 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -10.283 5.576 -1.837 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -10.609 4.504 -4.745 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -9.128 5.315 -4.181 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -9.035 3.686 -4.892 1.00 0.00 H new ATOM 55 N GLU A 4 -5.124 1.593 -2.160 1.00 0.00 N ATOM 56 CA GLU A 4 -3.969 1.341 -1.241 1.00 0.00 C ATOM 57 C GLU A 4 -2.773 0.650 -1.961 1.00 0.00 C ATOM 58 O GLU A 4 -1.677 1.221 -1.982 1.00 0.00 O ATOM 59 CB GLU A 4 -4.426 0.581 0.045 1.00 0.00 C ATOM 60 CG GLU A 4 -3.378 0.496 1.175 1.00 0.00 C ATOM 61 CD GLU A 4 -3.912 -0.226 2.414 1.00 0.00 C ATOM 62 OE1 GLU A 4 -3.824 -1.472 2.471 1.00 0.00 O ATOM 63 OE2 GLU A 4 -4.422 0.450 3.333 1.00 0.00 O ATOM 0 H GLU A 4 -5.121 1.014 -3.000 1.00 0.00 H new ATOM 0 HA GLU A 4 -3.592 2.312 -0.919 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -5.318 1.070 0.437 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -4.715 -0.432 -0.236 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -2.493 -0.024 0.808 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -3.064 1.502 1.452 1.00 0.00 H new ATOM 70 N LEU A 5 -2.952 -0.579 -2.493 1.00 0.00 N ATOM 71 CA LEU A 5 -1.830 -1.437 -2.957 1.00 0.00 C ATOM 72 C LEU A 5 -1.205 -1.004 -4.321 1.00 0.00 C ATOM 73 O LEU A 5 -0.024 -0.659 -4.355 1.00 0.00 O ATOM 74 CB LEU A 5 -2.292 -2.923 -2.888 1.00 0.00 C ATOM 75 CG LEU A 5 -1.206 -4.016 -3.107 1.00 0.00 C ATOM 76 CD1 LEU A 5 -0.122 -4.025 -2.009 1.00 0.00 C ATOM 77 CD2 LEU A 5 -1.860 -5.408 -3.204 1.00 0.00 C ATOM 0 H LEU A 5 -3.871 -1.006 -2.614 1.00 0.00 H new ATOM 0 HA LEU A 5 -0.983 -1.307 -2.284 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -2.748 -3.090 -1.912 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -3.073 -3.069 -3.634 1.00 0.00 H new ATOM 0 HG LEU A 5 -0.707 -3.770 -4.045 1.00 0.00 H new ATOM 0 HD11 LEU A 5 0.604 -4.810 -2.221 1.00 0.00 H new ATOM 0 HD12 LEU A 5 0.383 -3.059 -1.988 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -0.586 -4.212 -1.041 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -1.088 -6.163 -3.357 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -2.399 -5.622 -2.281 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -2.556 -5.425 -4.043 1.00 0.00 H new ATOM 89 N ASP A 6 -1.877 -1.102 -5.482 1.00 0.00 N ATOM 90 CA ASP A 6 -2.549 0.070 -6.135 1.00 0.00 C ATOM 91 C ASP A 6 -1.739 1.410 -6.181 1.00 0.00 C ATOM 92 O ASP A 6 -1.201 1.772 -7.232 1.00 0.00 O ATOM 93 CB ASP A 6 -4.038 0.278 -5.715 1.00 0.00 C ATOM 94 CG ASP A 6 -4.997 -0.889 -5.980 1.00 0.00 C ATOM 95 OD1 ASP A 6 -4.900 -1.921 -5.282 1.00 0.00 O ATOM 96 OD2 ASP A 6 -5.858 -0.774 -6.879 1.00 0.00 O ATOM 0 H ASP A 6 -1.978 -1.975 -5.999 1.00 0.00 H new ATOM 0 HA ASP A 6 -2.566 -0.250 -7.177 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -4.063 0.503 -4.649 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -4.419 1.157 -6.236 1.00 0.00 H new ATOM 101 N LYS A 7 -1.665 2.129 -5.046 1.00 0.00 N ATOM 102 CA LYS A 7 -0.968 3.439 -4.934 1.00 0.00 C ATOM 103 C LYS A 7 0.564 3.285 -4.681 1.00 0.00 C ATOM 104 O LYS A 7 1.348 3.811 -5.476 1.00 0.00 O ATOM 105 CB LYS A 7 -1.665 4.320 -3.858 1.00 0.00 C ATOM 106 CG LYS A 7 -3.110 4.753 -4.201 1.00 0.00 C ATOM 107 CD LYS A 7 -3.797 5.526 -3.060 1.00 0.00 C ATOM 108 CE LYS A 7 -5.226 5.964 -3.431 1.00 0.00 C ATOM 109 NZ LYS A 7 -5.902 6.600 -2.284 1.00 0.00 N ATOM 0 H LYS A 7 -2.088 1.821 -4.170 1.00 0.00 H new ATOM 0 HA LYS A 7 -1.049 3.948 -5.894 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -1.680 3.772 -2.916 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -1.063 5.214 -3.697 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -3.093 5.376 -5.095 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -3.701 3.869 -4.440 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -3.831 4.900 -2.168 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -3.203 6.405 -2.810 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -5.190 6.661 -4.268 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -5.801 5.099 -3.761 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -6.863 6.885 -2.562 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -5.956 5.925 -1.495 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -5.364 7.439 -1.986 1.00 0.00 H new ATOM 123 N TRP A 8 0.986 2.580 -3.607 1.00 0.00 N ATOM 124 CA TRP A 8 2.419 2.335 -3.300 1.00 0.00 C ATOM 125 C TRP A 8 2.709 0.798 -3.368 1.00 0.00 C ATOM 126 O TRP A 8 2.312 0.079 -2.450 1.00 0.00 O ATOM 127 CB TRP A 8 2.736 2.963 -1.909 1.00 0.00 C ATOM 128 CG TRP A 8 4.194 2.835 -1.432 1.00 0.00 C ATOM 129 CD1 TRP A 8 5.263 3.688 -1.781 1.00 0.00 C ATOM 130 CD2 TRP A 8 4.751 1.867 -0.607 1.00 0.00 C ATOM 131 NE1 TRP A 8 6.475 3.278 -1.193 1.00 0.00 N ATOM 132 CE2 TRP A 8 6.136 2.138 -0.480 1.00 0.00 C ATOM 133 CE3 TRP A 8 4.180 0.738 0.039 1.00 0.00 C ATOM 134 CZ2 TRP A 8 6.964 1.275 0.279 1.00 0.00 C ATOM 135 CZ3 TRP A 8 5.017 -0.103 0.775 1.00 0.00 C ATOM 136 CH2 TRP A 8 6.387 0.159 0.892 1.00 0.00 C ATOM 0 H TRP A 8 0.347 2.165 -2.929 1.00 0.00 H new ATOM 0 HA TRP A 8 3.075 2.807 -4.032 1.00 0.00 H new ATOM 0 HB2 TRP A 8 2.476 4.021 -1.941 1.00 0.00 H new ATOM 0 HB3 TRP A 8 2.088 2.498 -1.166 1.00 0.00 H new ATOM 0 HD1 TRP A 8 5.163 4.551 -2.422 1.00 0.00 H new ATOM 0 HE1 TRP A 8 7.392 3.718 -1.273 1.00 0.00 H new ATOM 0 HE3 TRP A 8 3.122 0.535 -0.037 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 8.020 1.475 0.382 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 4.600 -0.971 1.263 1.00 0.00 H new ATOM 0 HH2 TRP A 8 7.009 -0.512 1.466 1.00 0.00 H new ATOM 147 N ALA A 9 3.420 0.159 -4.325 1.00 0.00 N ATOM 148 CA ALA A 9 3.613 0.594 -5.741 1.00 0.00 C ATOM 149 C ALA A 9 4.437 1.898 -6.021 1.00 0.00 C ATOM 150 O ALA A 9 5.147 2.396 -5.141 1.00 0.00 O ATOM 151 CB ALA A 9 2.278 0.400 -6.513 1.00 0.00 C ATOM 0 H ALA A 9 3.901 -0.718 -4.128 1.00 0.00 H new ATOM 0 HA ALA A 9 4.355 -0.073 -6.179 1.00 0.00 H new ATOM 0 HB1 ALA A 9 2.407 0.715 -7.549 1.00 0.00 H new ATOM 0 HB2 ALA A 9 1.992 -0.651 -6.486 1.00 0.00 H new ATOM 0 HB3 ALA A 9 1.497 1.001 -6.046 1.00 0.00 H new ATOM 157 N SER A 10 4.363 2.414 -7.269 1.00 0.00 N ATOM 158 CA SER A 10 4.940 3.719 -7.701 1.00 0.00 C ATOM 159 C SER A 10 6.485 3.747 -7.903 1.00 0.00 C ATOM 160 O SER A 10 6.943 3.865 -9.043 1.00 0.00 O ATOM 161 CB SER A 10 4.357 4.939 -6.940 1.00 0.00 C ATOM 162 OG SER A 10 4.755 6.165 -7.548 1.00 0.00 O ATOM 0 H SER A 10 3.889 1.925 -8.028 1.00 0.00 H new ATOM 0 HA SER A 10 4.581 3.831 -8.724 1.00 0.00 H new ATOM 0 HB2 SER A 10 3.269 4.875 -6.924 1.00 0.00 H new ATOM 0 HB3 SER A 10 4.693 4.918 -5.903 1.00 0.00 H new ATOM 0 HG SER A 10 4.372 6.917 -7.049 1.00 0.00 H new ATOM 168 N LEU A 11 7.267 3.703 -6.808 1.00 0.00 N ATOM 169 CA LEU A 11 8.732 3.992 -6.823 1.00 0.00 C ATOM 170 C LEU A 11 9.627 3.000 -6.018 1.00 0.00 C ATOM 171 O LEU A 11 10.793 2.839 -6.386 1.00 0.00 O ATOM 172 CB LEU A 11 8.993 5.498 -6.485 1.00 0.00 C ATOM 173 CG LEU A 11 8.861 6.082 -5.041 1.00 0.00 C ATOM 174 CD1 LEU A 11 7.568 5.707 -4.290 1.00 0.00 C ATOM 175 CD2 LEU A 11 10.101 5.833 -4.161 1.00 0.00 C ATOM 0 H LEU A 11 6.910 3.467 -5.882 1.00 0.00 H new ATOM 0 HA LEU A 11 9.063 3.809 -7.845 1.00 0.00 H new ATOM 0 HB2 LEU A 11 10.008 5.718 -6.816 1.00 0.00 H new ATOM 0 HB3 LEU A 11 8.319 6.078 -7.116 1.00 0.00 H new ATOM 0 HG LEU A 11 8.791 7.154 -5.226 1.00 0.00 H new ATOM 0 HD11 LEU A 11 7.577 6.163 -3.300 1.00 0.00 H new ATOM 0 HD12 LEU A 11 6.705 6.069 -4.848 1.00 0.00 H new ATOM 0 HD13 LEU A 11 7.507 4.623 -4.190 1.00 0.00 H new ATOM 0 HD21 LEU A 11 9.939 6.265 -3.174 1.00 0.00 H new ATOM 0 HD22 LEU A 11 10.269 4.760 -4.065 1.00 0.00 H new ATOM 0 HD23 LEU A 11 10.973 6.297 -4.622 1.00 0.00 H new ATOM 187 N TRP A 12 9.130 2.382 -4.924 1.00 0.00 N ATOM 188 CA TRP A 12 9.967 1.602 -3.976 1.00 0.00 C ATOM 189 C TRP A 12 9.928 0.079 -4.340 1.00 0.00 C ATOM 190 O TRP A 12 8.838 -0.488 -4.454 1.00 0.00 O ATOM 191 CB TRP A 12 9.442 1.879 -2.542 1.00 0.00 C ATOM 192 CG TRP A 12 10.434 1.557 -1.417 1.00 0.00 C ATOM 193 CD1 TRP A 12 10.695 0.281 -0.874 1.00 0.00 C ATOM 194 CD2 TRP A 12 11.241 2.433 -0.712 1.00 0.00 C ATOM 195 NE1 TRP A 12 11.660 0.337 0.150 1.00 0.00 N ATOM 196 CE2 TRP A 12 11.982 1.682 0.236 1.00 0.00 C ATOM 197 CE3 TRP A 12 11.401 3.842 -0.794 1.00 0.00 C ATOM 198 CZ2 TRP A 12 12.888 2.333 1.106 1.00 0.00 C ATOM 199 CZ3 TRP A 12 12.300 4.462 0.076 1.00 0.00 C ATOM 200 CH2 TRP A 12 13.033 3.720 1.010 1.00 0.00 C ATOM 0 H TRP A 12 8.142 2.407 -4.671 1.00 0.00 H new ATOM 0 HA TRP A 12 11.012 1.905 -4.036 1.00 0.00 H new ATOM 0 HB2 TRP A 12 9.162 2.930 -2.470 1.00 0.00 H new ATOM 0 HB3 TRP A 12 8.535 1.296 -2.384 1.00 0.00 H new ATOM 0 HD1 TRP A 12 10.213 -0.628 -1.204 1.00 0.00 H new ATOM 0 HE1 TRP A 12 12.035 -0.435 0.701 1.00 0.00 H new ATOM 0 HE3 TRP A 12 10.840 4.421 -1.513 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 13.457 1.769 1.831 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 12.432 5.533 0.028 1.00 0.00 H new ATOM 0 HH2 TRP A 12 13.723 4.228 1.668 1.00 0.00 H new ATOM 211 N ASN A 13 11.016 -0.691 -4.530 1.00 0.00 N ATOM 212 CA ASN A 13 12.428 -0.245 -4.366 1.00 0.00 C ATOM 213 C ASN A 13 12.975 0.501 -5.609 1.00 0.00 C ATOM 214 O ASN A 13 12.850 -0.005 -6.749 1.00 0.00 O ATOM 215 CB ASN A 13 13.336 -1.426 -3.918 1.00 0.00 C ATOM 216 CG ASN A 13 13.507 -2.625 -4.879 1.00 0.00 C ATOM 217 OD1 ASN A 13 14.403 -2.649 -5.721 1.00 0.00 O ATOM 218 ND2 ASN A 13 12.734 -3.683 -4.700 1.00 0.00 N ATOM 219 OXT ASN A 13 13.573 1.587 -5.434 1.00 0.00 O ATOM 0 H ASN A 13 10.944 -1.669 -4.810 1.00 0.00 H new ATOM 0 HA ASN A 13 12.442 0.495 -3.566 1.00 0.00 H new ATOM 0 HB2 ASN A 13 14.327 -1.023 -3.710 1.00 0.00 H new ATOM 0 HB3 ASN A 13 12.943 -1.808 -2.976 1.00 0.00 H new ATOM 0 HD21 ASN A 13 12.880 -4.522 -5.261 1.00 0.00 H new ATOM 0 HD22 ASN A 13 11.992 -3.660 -4.001 1.00 0.00 H new TER 226 ASN A 13