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 Set 1.1: A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 1 GLU N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 ASN : amide:sc= -0.372 X(o=-0.37,f=0.0087) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -7.972 -3.299 -4.457 1.00 0.00 N ATOM 2 CA GLU A 1 -7.624 -3.513 -3.034 1.00 0.00 C ATOM 3 C GLU A 1 -6.964 -2.229 -2.460 1.00 0.00 C ATOM 4 O GLU A 1 -6.028 -1.673 -3.051 1.00 0.00 O ATOM 5 CB GLU A 1 -6.725 -4.770 -2.904 1.00 0.00 C ATOM 6 CG GLU A 1 -6.468 -5.225 -1.449 1.00 0.00 C ATOM 7 CD GLU A 1 -5.529 -6.429 -1.355 1.00 0.00 C ATOM 8 OE1 GLU A 1 -6.001 -7.579 -1.498 1.00 0.00 O ATOM 9 OE2 GLU A 1 -4.314 -6.230 -1.135 1.00 0.00 O ATOM 0 H1 GLU A 1 -8.414 -4.159 -4.840 1.00 0.00 H new ATOM 0 H2 GLU A 1 -8.638 -2.504 -4.536 1.00 0.00 H new ATOM 0 H3 GLU A 1 -7.110 -3.083 -4.997 1.00 0.00 H new ATOM 0 HA GLU A 1 -8.520 -3.700 -2.442 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -7.188 -5.591 -3.452 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -5.767 -4.567 -3.383 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -6.043 -4.395 -0.885 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -7.419 -5.476 -0.979 1.00 0.00 H new ATOM 17 N LEU A 2 -7.444 -1.792 -1.279 1.00 0.00 N ATOM 18 CA LEU A 2 -6.991 -0.533 -0.632 1.00 0.00 C ATOM 19 C LEU A 2 -5.575 -0.654 0.008 1.00 0.00 C ATOM 20 O LEU A 2 -4.622 -0.162 -0.604 1.00 0.00 O ATOM 21 CB LEU A 2 -8.109 -0.005 0.321 1.00 0.00 C ATOM 22 CG LEU A 2 -7.855 1.376 0.994 1.00 0.00 C ATOM 23 CD1 LEU A 2 -7.794 2.542 -0.015 1.00 0.00 C ATOM 24 CD2 LEU A 2 -8.913 1.661 2.076 1.00 0.00 C ATOM 0 H LEU A 2 -8.153 -2.295 -0.745 1.00 0.00 H new ATOM 0 HA LEU A 2 -6.844 0.231 -1.395 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -9.038 0.058 -0.245 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -8.264 -0.744 1.107 1.00 0.00 H new ATOM 0 HG LEU A 2 -6.871 1.311 1.459 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -7.615 3.476 0.518 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -6.985 2.368 -0.724 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -8.740 2.607 -0.553 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -8.715 2.631 2.532 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -9.904 1.669 1.623 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -8.870 0.885 2.840 1.00 0.00 H new ATOM 36 N LEU A 3 -5.423 -1.252 1.216 1.00 0.00 N ATOM 37 CA LEU A 3 -4.157 -1.153 1.999 1.00 0.00 C ATOM 38 C LEU A 3 -2.979 -1.924 1.337 1.00 0.00 C ATOM 39 O LEU A 3 -3.142 -3.054 0.865 1.00 0.00 O ATOM 40 CB LEU A 3 -4.354 -1.406 3.524 1.00 0.00 C ATOM 41 CG LEU A 3 -4.953 -2.738 4.069 1.00 0.00 C ATOM 42 CD1 LEU A 3 -4.002 -3.949 3.972 1.00 0.00 C ATOM 43 CD2 LEU A 3 -5.372 -2.555 5.545 1.00 0.00 C ATOM 0 H LEU A 3 -6.151 -1.804 1.669 1.00 0.00 H new ATOM 0 HA LEU A 3 -3.843 -0.110 1.958 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -3.377 -1.286 3.991 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -4.987 -0.601 3.897 1.00 0.00 H new ATOM 0 HG LEU A 3 -5.809 -2.959 3.432 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -4.497 -4.834 4.373 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -3.738 -4.122 2.929 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -3.098 -3.748 4.546 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -5.790 -3.488 5.923 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -4.500 -2.281 6.139 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -6.121 -1.767 5.615 1.00 0.00 H new ATOM 55 N GLU A 4 -1.825 -1.232 1.231 1.00 0.00 N ATOM 56 CA GLU A 4 -0.676 -1.624 0.367 1.00 0.00 C ATOM 57 C GLU A 4 -0.878 -1.342 -1.160 1.00 0.00 C ATOM 58 O GLU A 4 -0.033 -0.667 -1.754 1.00 0.00 O ATOM 59 CB GLU A 4 -0.051 -3.014 0.712 1.00 0.00 C ATOM 60 CG GLU A 4 1.243 -3.375 -0.053 1.00 0.00 C ATOM 61 CD GLU A 4 1.886 -4.678 0.429 1.00 0.00 C ATOM 62 OE1 GLU A 4 1.423 -5.768 0.027 1.00 0.00 O ATOM 63 OE2 GLU A 4 2.862 -4.616 1.209 1.00 0.00 O ATOM 0 H GLU A 4 -1.656 -0.370 1.749 1.00 0.00 H new ATOM 0 HA GLU A 4 0.111 -0.922 0.642 1.00 0.00 H new ATOM 0 HB2 GLU A 4 0.161 -3.041 1.781 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -0.795 -3.786 0.515 1.00 0.00 H new ATOM 0 HG2 GLU A 4 1.017 -3.461 -1.116 1.00 0.00 H new ATOM 0 HG3 GLU A 4 1.960 -2.562 0.056 1.00 0.00 H new ATOM 70 N LEU A 5 -1.899 -1.928 -1.820 1.00 0.00 N ATOM 71 CA LEU A 5 -1.735 -2.456 -3.202 1.00 0.00 C ATOM 72 C LEU A 5 -1.541 -1.426 -4.361 1.00 0.00 C ATOM 73 O LEU A 5 -0.402 -1.282 -4.818 1.00 0.00 O ATOM 74 CB LEU A 5 -2.790 -3.577 -3.475 1.00 0.00 C ATOM 75 CG LEU A 5 -2.236 -4.816 -4.236 1.00 0.00 C ATOM 76 CD1 LEU A 5 -1.277 -5.661 -3.366 1.00 0.00 C ATOM 77 CD2 LEU A 5 -3.372 -5.714 -4.760 1.00 0.00 C ATOM 0 H LEU A 5 -2.834 -2.049 -1.431 1.00 0.00 H new ATOM 0 HA LEU A 5 -0.741 -2.903 -3.220 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -3.204 -3.907 -2.523 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -3.612 -3.152 -4.050 1.00 0.00 H new ATOM 0 HG LEU A 5 -1.673 -4.420 -5.081 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -0.918 -6.513 -3.943 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -0.430 -5.048 -3.058 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -1.806 -6.018 -2.482 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -2.947 -6.569 -5.286 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -3.974 -6.066 -3.922 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -4.001 -5.144 -5.444 1.00 0.00 H new ATOM 89 N ASP A 6 -2.596 -0.741 -4.858 1.00 0.00 N ATOM 90 CA ASP A 6 -2.512 0.073 -6.115 1.00 0.00 C ATOM 91 C ASP A 6 -1.533 1.287 -6.046 1.00 0.00 C ATOM 92 O ASP A 6 -0.589 1.361 -6.839 1.00 0.00 O ATOM 93 CB ASP A 6 -3.919 0.535 -6.598 1.00 0.00 C ATOM 94 CG ASP A 6 -4.814 -0.564 -7.184 1.00 0.00 C ATOM 95 OD1 ASP A 6 -5.538 -1.232 -6.414 1.00 0.00 O ATOM 96 OD2 ASP A 6 -4.800 -0.756 -8.420 1.00 0.00 O ATOM 0 H ASP A 6 -3.516 -0.729 -4.418 1.00 0.00 H new ATOM 0 HA ASP A 6 -2.085 -0.610 -6.850 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -4.440 0.992 -5.757 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -3.788 1.311 -7.352 1.00 0.00 H new ATOM 101 N LYS A 7 -1.766 2.213 -5.100 1.00 0.00 N ATOM 102 CA LYS A 7 -0.976 3.463 -4.936 1.00 0.00 C ATOM 103 C LYS A 7 0.546 3.356 -4.633 1.00 0.00 C ATOM 104 O LYS A 7 1.276 4.265 -5.033 1.00 0.00 O ATOM 105 CB LYS A 7 -1.676 4.314 -3.831 1.00 0.00 C ATOM 106 CG LYS A 7 -2.646 5.393 -4.374 1.00 0.00 C ATOM 107 CD LYS A 7 -2.158 6.850 -4.212 1.00 0.00 C ATOM 108 CE LYS A 7 -0.817 7.176 -4.904 1.00 0.00 C ATOM 109 NZ LYS A 7 -0.418 8.575 -4.671 1.00 0.00 N ATOM 0 H LYS A 7 -2.516 2.121 -4.415 1.00 0.00 H new ATOM 0 HA LYS A 7 -0.975 3.917 -5.927 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -2.228 3.646 -3.170 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -0.912 4.801 -3.226 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -2.824 5.201 -5.432 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -3.604 5.288 -3.865 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -2.924 7.518 -4.606 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -2.062 7.068 -3.148 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -0.041 6.508 -4.530 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -0.905 6.995 -5.975 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 0.487 8.762 -5.149 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -1.148 9.212 -5.050 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -0.311 8.740 -3.650 1.00 0.00 H new ATOM 123 N TRP A 8 1.015 2.325 -3.904 1.00 0.00 N ATOM 124 CA TRP A 8 2.390 2.308 -3.318 1.00 0.00 C ATOM 125 C TRP A 8 3.434 1.642 -4.292 1.00 0.00 C ATOM 126 O TRP A 8 4.277 0.841 -3.897 1.00 0.00 O ATOM 127 CB TRP A 8 2.242 1.713 -1.874 1.00 0.00 C ATOM 128 CG TRP A 8 3.094 2.255 -0.698 1.00 0.00 C ATOM 129 CD1 TRP A 8 2.515 2.934 0.408 1.00 0.00 C ATOM 130 CD2 TRP A 8 4.427 2.057 -0.324 1.00 0.00 C ATOM 131 NE1 TRP A 8 3.438 3.176 1.439 1.00 0.00 N ATOM 132 CE2 TRP A 8 4.614 2.631 0.964 1.00 0.00 C ATOM 133 CE3 TRP A 8 5.501 1.369 -0.949 1.00 0.00 C ATOM 134 CZ2 TRP A 8 5.866 2.537 1.620 1.00 0.00 C ATOM 135 CZ3 TRP A 8 6.733 1.310 -0.296 1.00 0.00 C ATOM 136 CH2 TRP A 8 6.913 1.881 0.964 1.00 0.00 C ATOM 0 H TRP A 8 0.469 1.488 -3.701 1.00 0.00 H new ATOM 0 HA TRP A 8 2.831 3.299 -3.205 1.00 0.00 H new ATOM 0 HB2 TRP A 8 1.196 1.824 -1.588 1.00 0.00 H new ATOM 0 HB3 TRP A 8 2.441 0.644 -1.947 1.00 0.00 H new ATOM 0 HD1 TRP A 8 1.478 3.232 0.451 1.00 0.00 H new ATOM 0 HE1 TRP A 8 3.277 3.645 2.330 1.00 0.00 H new ATOM 0 HE3 TRP A 8 5.367 0.900 -1.912 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 6.009 2.961 2.603 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 7.563 0.813 -0.775 1.00 0.00 H new ATOM 0 HH2 TRP A 8 7.879 1.815 1.442 1.00 0.00 H new ATOM 147 N ALA A 9 3.437 2.048 -5.580 1.00 0.00 N ATOM 148 CA ALA A 9 4.675 2.517 -6.259 1.00 0.00 C ATOM 149 C ALA A 9 4.776 4.088 -6.305 1.00 0.00 C ATOM 150 O ALA A 9 5.286 4.643 -7.284 1.00 0.00 O ATOM 151 CB ALA A 9 4.677 1.891 -7.673 1.00 0.00 C ATOM 0 H ALA A 9 2.606 2.062 -6.171 1.00 0.00 H new ATOM 0 HA ALA A 9 5.555 2.199 -5.700 1.00 0.00 H new ATOM 0 HB1 ALA A 9 5.571 2.209 -8.210 1.00 0.00 H new ATOM 0 HB2 ALA A 9 4.671 0.804 -7.590 1.00 0.00 H new ATOM 0 HB3 ALA A 9 3.791 2.218 -8.217 1.00 0.00 H new ATOM 157 N SER A 10 4.338 4.813 -5.243 1.00 0.00 N ATOM 158 CA SER A 10 4.385 6.298 -5.185 1.00 0.00 C ATOM 159 C SER A 10 4.510 6.789 -3.708 1.00 0.00 C ATOM 160 O SER A 10 3.531 7.241 -3.108 1.00 0.00 O ATOM 161 CB SER A 10 3.166 6.907 -5.927 1.00 0.00 C ATOM 162 OG SER A 10 3.261 8.324 -5.990 1.00 0.00 O ATOM 0 H SER A 10 3.943 4.386 -4.405 1.00 0.00 H new ATOM 0 HA SER A 10 5.277 6.651 -5.703 1.00 0.00 H new ATOM 0 HB2 SER A 10 3.109 6.498 -6.936 1.00 0.00 H new ATOM 0 HB3 SER A 10 2.246 6.623 -5.416 1.00 0.00 H new ATOM 0 HG SER A 10 2.482 8.683 -6.464 1.00 0.00 H new ATOM 168 N LEU A 11 5.750 6.732 -3.175 1.00 0.00 N ATOM 169 CA LEU A 11 6.264 7.579 -2.055 1.00 0.00 C ATOM 170 C LEU A 11 7.714 7.080 -1.775 1.00 0.00 C ATOM 171 O LEU A 11 8.641 7.678 -2.332 1.00 0.00 O ATOM 172 CB LEU A 11 5.284 7.940 -0.877 1.00 0.00 C ATOM 173 CG LEU A 11 5.717 8.323 0.573 1.00 0.00 C ATOM 174 CD1 LEU A 11 5.514 7.142 1.543 1.00 0.00 C ATOM 175 CD2 LEU A 11 7.097 8.985 0.768 1.00 0.00 C ATOM 0 H LEU A 11 6.451 6.076 -3.518 1.00 0.00 H new ATOM 0 HA LEU A 11 6.322 8.629 -2.341 1.00 0.00 H new ATOM 0 HB2 LEU A 11 4.680 8.773 -1.237 1.00 0.00 H new ATOM 0 HB3 LEU A 11 4.617 7.084 -0.772 1.00 0.00 H new ATOM 0 HG LEU A 11 5.037 9.139 0.816 1.00 0.00 H new ATOM 0 HD11 LEU A 11 5.824 7.437 2.545 1.00 0.00 H new ATOM 0 HD12 LEU A 11 4.461 6.859 1.557 1.00 0.00 H new ATOM 0 HD13 LEU A 11 6.113 6.293 1.213 1.00 0.00 H new ATOM 0 HD21 LEU A 11 7.255 9.192 1.826 1.00 0.00 H new ATOM 0 HD22 LEU A 11 7.877 8.313 0.409 1.00 0.00 H new ATOM 0 HD23 LEU A 11 7.135 9.918 0.206 1.00 0.00 H new ATOM 187 N TRP A 12 7.948 6.005 -0.979 1.00 0.00 N ATOM 188 CA TRP A 12 9.316 5.419 -0.819 1.00 0.00 C ATOM 189 C TRP A 12 9.561 4.428 -1.997 1.00 0.00 C ATOM 190 O TRP A 12 8.972 3.342 -2.040 1.00 0.00 O ATOM 191 CB TRP A 12 9.510 4.793 0.599 1.00 0.00 C ATOM 192 CG TRP A 12 10.843 4.048 0.858 1.00 0.00 C ATOM 193 CD1 TRP A 12 11.151 2.756 0.367 1.00 0.00 C ATOM 194 CD2 TRP A 12 11.953 4.418 1.614 1.00 0.00 C ATOM 195 NE1 TRP A 12 12.430 2.327 0.757 1.00 0.00 N ATOM 196 CE2 TRP A 12 12.904 3.362 1.540 1.00 0.00 C ATOM 197 CE3 TRP A 12 12.223 5.562 2.408 1.00 0.00 C ATOM 198 CZ2 TRP A 12 14.122 3.446 2.255 1.00 0.00 C ATOM 199 CZ3 TRP A 12 13.432 5.620 3.107 1.00 0.00 C ATOM 200 CH2 TRP A 12 14.366 4.578 3.031 1.00 0.00 C ATOM 0 H TRP A 12 7.223 5.528 -0.443 1.00 0.00 H new ATOM 0 HA TRP A 12 10.078 6.196 -0.873 1.00 0.00 H new ATOM 0 HB2 TRP A 12 9.417 5.589 1.337 1.00 0.00 H new ATOM 0 HB3 TRP A 12 8.691 4.096 0.777 1.00 0.00 H new ATOM 0 HD1 TRP A 12 10.478 2.167 -0.239 1.00 0.00 H new ATOM 0 HE1 TRP A 12 12.900 1.454 0.518 1.00 0.00 H new ATOM 0 HE3 TRP A 12 11.510 6.371 2.471 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 14.848 2.649 2.201 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 13.650 6.484 3.717 1.00 0.00 H new ATOM 0 HH2 TRP A 12 15.291 4.653 3.583 1.00 0.00 H new ATOM 211 N ASN A 13 10.445 4.833 -2.927 1.00 0.00 N ATOM 212 CA ASN A 13 10.900 3.991 -4.066 1.00 0.00 C ATOM 213 C ASN A 13 12.024 4.767 -4.792 1.00 0.00 C ATOM 214 O ASN A 13 11.756 5.833 -5.396 1.00 0.00 O ATOM 215 CB ASN A 13 9.808 3.464 -5.048 1.00 0.00 C ATOM 216 CG ASN A 13 8.846 4.494 -5.675 1.00 0.00 C ATOM 217 OD1 ASN A 13 9.049 4.981 -6.785 1.00 0.00 O ATOM 218 ND2 ASN A 13 7.767 4.812 -4.986 1.00 0.00 N ATOM 219 OXT ASN A 13 13.184 4.299 -4.768 1.00 0.00 O ATOM 0 H ASN A 13 10.871 5.760 -2.916 1.00 0.00 H new ATOM 0 HA ASN A 13 11.258 3.054 -3.639 1.00 0.00 H new ATOM 0 HB2 ASN A 13 10.313 2.940 -5.860 1.00 0.00 H new ATOM 0 HB3 ASN A 13 9.208 2.726 -4.516 1.00 0.00 H new ATOM 0 HD21 ASN A 13 7.090 5.469 -5.373 1.00 0.00 H new ATOM 0 HD22 ASN A 13 7.610 4.401 -4.066 1.00 0.00 H new TER 226 ASN A 13