USER MOD reduce.3.24.130724 H: found=0, std=0, add=94, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 94 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 ILE N :NH3+ 175:sc= -0.461 (180deg=-0.521) USER MOD Single : A 4 ASN : amide:sc=-0.00412 K(o=-0.0041,f=-0.78) USER MOD Single : A 6 LYS NZ :NH3+ -148:sc= -0.204 (180deg=-1.12) USER MOD Single : A 8 SER OG : rot -68:sc= 1.59 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 3.885 6.624 -1.563 1.00 0.00 N ATOM 2 CA ILE A 1 3.431 5.527 -2.466 1.00 0.00 C ATOM 3 C ILE A 1 2.448 4.628 -1.705 1.00 0.00 C ATOM 4 O ILE A 1 1.777 3.787 -2.275 1.00 0.00 O ATOM 5 CB ILE A 1 4.651 4.725 -2.931 1.00 0.00 C ATOM 6 CG1 ILE A 1 4.241 3.752 -4.041 1.00 0.00 C ATOM 7 CG2 ILE A 1 5.240 3.951 -1.752 1.00 0.00 C ATOM 8 CD1 ILE A 1 5.468 2.983 -4.533 1.00 0.00 C ATOM 0 H1 ILE A 1 4.615 7.188 -2.042 1.00 0.00 H new ATOM 0 H2 ILE A 1 3.077 7.234 -1.324 1.00 0.00 H new ATOM 0 H3 ILE A 1 4.280 6.216 -0.692 1.00 0.00 H new ATOM 0 HA ILE A 1 2.927 5.937 -3.341 1.00 0.00 H new ATOM 0 HB ILE A 1 5.404 5.411 -3.320 1.00 0.00 H new ATOM 0 HG12 ILE A 1 3.489 3.056 -3.668 1.00 0.00 H new ATOM 0 HG13 ILE A 1 3.787 4.299 -4.868 1.00 0.00 H new ATOM 0 HG21 ILE A 1 6.107 3.382 -2.087 1.00 0.00 H new ATOM 0 HG22 ILE A 1 5.544 4.650 -0.973 1.00 0.00 H new ATOM 0 HG23 ILE A 1 4.490 3.268 -1.354 1.00 0.00 H new ATOM 0 HD11 ILE A 1 5.172 2.292 -5.322 1.00 0.00 H new ATOM 0 HD12 ILE A 1 6.205 3.685 -4.923 1.00 0.00 H new ATOM 0 HD13 ILE A 1 5.903 2.423 -3.705 1.00 0.00 H new ATOM 22 N ARG A 2 2.347 4.815 -0.416 1.00 0.00 N ATOM 23 CA ARG A 2 1.398 3.991 0.384 1.00 0.00 C ATOM 24 C ARG A 2 0.021 4.048 -0.277 1.00 0.00 C ATOM 25 O ARG A 2 -0.747 3.110 -0.230 1.00 0.00 O ATOM 26 CB ARG A 2 1.309 4.552 1.804 1.00 0.00 C ATOM 27 CG ARG A 2 0.605 3.544 2.716 1.00 0.00 C ATOM 28 CD ARG A 2 0.281 4.202 4.062 1.00 0.00 C ATOM 29 NE ARG A 2 0.056 3.146 5.087 1.00 0.00 N ATOM 30 CZ ARG A 2 0.050 3.456 6.354 1.00 0.00 C ATOM 31 NH1 ARG A 2 0.212 4.697 6.723 1.00 0.00 N ATOM 32 NH2 ARG A 2 -0.125 2.528 7.254 1.00 0.00 N ATOM 0 H ARG A 2 2.881 5.502 0.116 1.00 0.00 H new ATOM 0 HA ARG A 2 1.745 2.959 0.428 1.00 0.00 H new ATOM 0 HB2 ARG A 2 2.308 4.765 2.184 1.00 0.00 H new ATOM 0 HB3 ARG A 2 0.763 5.495 1.799 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -0.311 3.190 2.244 1.00 0.00 H new ATOM 0 HG3 ARG A 2 1.241 2.673 2.870 1.00 0.00 H new ATOM 0 HD2 ARG A 2 1.100 4.853 4.368 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -0.606 4.829 3.969 1.00 0.00 H new ATOM 0 HE ARG A 2 -0.094 2.179 4.798 1.00 0.00 H new ATOM 0 HH11 ARG A 2 0.343 5.425 6.021 1.00 0.00 H new ATOM 0 HH12 ARG A 2 0.207 4.939 7.714 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -0.257 1.558 6.967 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -0.129 2.772 8.244 1.00 0.00 H new ATOM 46 N GLU A 3 -0.288 5.155 -0.891 1.00 0.00 N ATOM 47 CA GLU A 3 -1.610 5.309 -1.566 1.00 0.00 C ATOM 48 C GLU A 3 -1.916 4.055 -2.396 1.00 0.00 C ATOM 49 O GLU A 3 -2.956 3.437 -2.261 1.00 0.00 O ATOM 50 CB GLU A 3 -1.543 6.548 -2.489 1.00 0.00 C ATOM 51 CG GLU A 3 -2.943 7.145 -2.690 1.00 0.00 C ATOM 52 CD GLU A 3 -2.852 8.337 -3.644 1.00 0.00 C ATOM 53 OE1 GLU A 3 -1.880 9.069 -3.557 1.00 0.00 O ATOM 54 OE2 GLU A 3 -3.758 8.499 -4.446 1.00 0.00 O ATOM 0 H GLU A 3 0.324 5.969 -0.956 1.00 0.00 H new ATOM 0 HA GLU A 3 -2.399 5.438 -0.825 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -0.881 7.297 -2.055 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -1.119 6.268 -3.453 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -3.618 6.391 -3.095 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -3.357 7.462 -1.733 1.00 0.00 H new ATOM 61 N ASN A 4 -1.010 3.688 -3.263 1.00 0.00 N ATOM 62 CA ASN A 4 -1.228 2.490 -4.121 1.00 0.00 C ATOM 63 C ASN A 4 -1.177 1.222 -3.268 1.00 0.00 C ATOM 64 O ASN A 4 -2.009 0.347 -3.399 1.00 0.00 O ATOM 65 CB ASN A 4 -0.138 2.432 -5.192 1.00 0.00 C ATOM 66 CG ASN A 4 -0.388 3.526 -6.231 1.00 0.00 C ATOM 67 OD1 ASN A 4 -0.317 4.699 -5.926 1.00 0.00 O ATOM 68 ND2 ASN A 4 -0.681 3.189 -7.458 1.00 0.00 N ATOM 0 H ASN A 4 -0.124 4.170 -3.413 1.00 0.00 H new ATOM 0 HA ASN A 4 -2.206 2.559 -4.596 1.00 0.00 H new ATOM 0 HB2 ASN A 4 0.843 2.566 -4.736 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -0.136 1.453 -5.672 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -0.850 3.911 -8.159 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -0.741 2.204 -7.716 1.00 0.00 H new ATOM 75 N LEU A 5 -0.208 1.104 -2.402 1.00 0.00 N ATOM 76 CA LEU A 5 -0.126 -0.122 -1.558 1.00 0.00 C ATOM 77 C LEU A 5 -1.374 -0.224 -0.681 1.00 0.00 C ATOM 78 O LEU A 5 -1.869 -1.302 -0.415 1.00 0.00 O ATOM 79 CB LEU A 5 1.112 -0.062 -0.659 1.00 0.00 C ATOM 80 CG LEU A 5 2.382 0.075 -1.504 1.00 0.00 C ATOM 81 CD1 LEU A 5 3.593 0.123 -0.570 1.00 0.00 C ATOM 82 CD2 LEU A 5 2.515 -1.121 -2.463 1.00 0.00 C ATOM 0 H LEU A 5 0.524 1.796 -2.243 1.00 0.00 H new ATOM 0 HA LEU A 5 -0.057 -0.993 -2.210 1.00 0.00 H new ATOM 0 HB2 LEU A 5 1.031 0.782 0.026 1.00 0.00 H new ATOM 0 HB3 LEU A 5 1.170 -0.963 -0.049 1.00 0.00 H new ATOM 0 HG LEU A 5 2.329 0.990 -2.094 1.00 0.00 H new ATOM 0 HD11 LEU A 5 4.504 0.221 -1.160 1.00 0.00 H new ATOM 0 HD12 LEU A 5 3.502 0.978 0.100 1.00 0.00 H new ATOM 0 HD13 LEU A 5 3.637 -0.795 0.016 1.00 0.00 H new ATOM 0 HD21 LEU A 5 3.422 -1.011 -3.058 1.00 0.00 H new ATOM 0 HD22 LEU A 5 2.568 -2.045 -1.887 1.00 0.00 H new ATOM 0 HD23 LEU A 5 1.649 -1.155 -3.124 1.00 0.00 H new ATOM 94 N LYS A 6 -1.885 0.884 -0.224 1.00 0.00 N ATOM 95 CA LYS A 6 -3.097 0.846 0.640 1.00 0.00 C ATOM 96 C LYS A 6 -4.274 0.287 -0.167 1.00 0.00 C ATOM 97 O LYS A 6 -5.057 -0.504 0.325 1.00 0.00 O ATOM 98 CB LYS A 6 -3.413 2.269 1.121 1.00 0.00 C ATOM 99 CG LYS A 6 -4.301 2.216 2.373 1.00 0.00 C ATOM 100 CD LYS A 6 -4.751 3.639 2.762 1.00 0.00 C ATOM 101 CE LYS A 6 -3.676 4.324 3.614 1.00 0.00 C ATOM 102 NZ LYS A 6 -3.457 3.546 4.866 1.00 0.00 N ATOM 0 H LYS A 6 -1.515 1.816 -0.412 1.00 0.00 H new ATOM 0 HA LYS A 6 -2.923 0.205 1.505 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -2.488 2.800 1.344 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -3.917 2.825 0.331 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -5.172 1.589 2.184 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -3.753 1.761 3.198 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -4.941 4.226 1.863 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -5.688 3.592 3.316 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -2.745 4.397 3.052 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -3.983 5.341 3.856 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -3.198 4.194 5.637 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -4.330 3.040 5.118 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -2.690 2.860 4.718 1.00 0.00 H new ATOM 116 N ASP A 7 -4.399 0.681 -1.406 1.00 0.00 N ATOM 117 CA ASP A 7 -5.516 0.160 -2.245 1.00 0.00 C ATOM 118 C ASP A 7 -5.319 -1.339 -2.455 1.00 0.00 C ATOM 119 O ASP A 7 -6.266 -2.099 -2.475 1.00 0.00 O ATOM 120 CB ASP A 7 -5.523 0.875 -3.598 1.00 0.00 C ATOM 121 CG ASP A 7 -6.050 2.301 -3.421 1.00 0.00 C ATOM 122 OD1 ASP A 7 -6.751 2.538 -2.452 1.00 0.00 O ATOM 123 OD2 ASP A 7 -5.743 3.133 -4.260 1.00 0.00 O ATOM 0 H ASP A 7 -3.776 1.340 -1.873 1.00 0.00 H new ATOM 0 HA ASP A 7 -6.468 0.340 -1.745 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -4.516 0.898 -4.014 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -6.148 0.330 -4.306 1.00 0.00 H new ATOM 128 N SER A 8 -4.100 -1.779 -2.596 1.00 0.00 N ATOM 129 CA SER A 8 -3.859 -3.233 -2.785 1.00 0.00 C ATOM 130 C SER A 8 -4.301 -3.978 -1.525 1.00 0.00 C ATOM 131 O SER A 8 -4.773 -5.096 -1.586 1.00 0.00 O ATOM 132 CB SER A 8 -2.370 -3.484 -3.026 1.00 0.00 C ATOM 133 OG SER A 8 -1.673 -3.399 -1.792 1.00 0.00 O ATOM 0 H SER A 8 -3.264 -1.195 -2.588 1.00 0.00 H new ATOM 0 HA SER A 8 -4.426 -3.588 -3.646 1.00 0.00 H new ATOM 0 HB2 SER A 8 -2.223 -4.467 -3.473 1.00 0.00 H new ATOM 0 HB3 SER A 8 -1.976 -2.752 -3.731 1.00 0.00 H new ATOM 0 HG SER A 8 -1.687 -2.473 -1.471 1.00 0.00 H new ATOM 139 N GLY A 9 -4.155 -3.368 -0.378 1.00 0.00 N ATOM 140 CA GLY A 9 -4.575 -4.052 0.878 1.00 0.00 C ATOM 141 C GLY A 9 -3.536 -5.104 1.264 1.00 0.00 C ATOM 142 O GLY A 9 -3.684 -5.810 2.242 1.00 0.00 O ATOM 0 H GLY A 9 -3.766 -2.433 -0.258 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -4.684 -3.323 1.681 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -5.549 -4.522 0.739 1.00 0.00 H new ATOM 146 N LEU A 10 -2.470 -5.197 0.516 1.00 0.00 N ATOM 147 CA LEU A 10 -1.402 -6.182 0.851 1.00 0.00 C ATOM 148 C LEU A 10 -0.434 -5.514 1.827 1.00 0.00 C ATOM 149 O LEU A 10 0.622 -6.031 2.133 1.00 0.00 O ATOM 150 CB LEU A 10 -0.649 -6.584 -0.423 1.00 0.00 C ATOM 151 CG LEU A 10 -1.643 -6.928 -1.539 1.00 0.00 C ATOM 152 CD1 LEU A 10 -0.879 -7.184 -2.840 1.00 0.00 C ATOM 153 CD2 LEU A 10 -2.429 -8.186 -1.155 1.00 0.00 C ATOM 0 H LEU A 10 -2.292 -4.632 -0.314 1.00 0.00 H new ATOM 0 HA LEU A 10 -1.839 -7.076 1.297 1.00 0.00 H new ATOM 0 HB2 LEU A 10 0.000 -5.769 -0.743 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -0.008 -7.442 -0.220 1.00 0.00 H new ATOM 0 HG LEU A 10 -2.334 -6.096 -1.679 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -1.584 -7.429 -3.634 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -0.319 -6.290 -3.115 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -0.189 -8.016 -2.699 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -3.135 -8.430 -1.948 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -1.739 -9.018 -1.015 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -2.973 -8.006 -0.228 1.00 0.00 H new ATOM 165 N PHE A 11 -0.793 -4.352 2.305 1.00 0.00 N ATOM 166 CA PHE A 11 0.081 -3.606 3.257 1.00 0.00 C ATOM 167 C PHE A 11 -0.784 -2.959 4.338 1.00 0.00 C ATOM 168 O PHE A 11 -1.996 -2.991 4.196 1.00 0.00 O ATOM 169 CB PHE A 11 0.829 -2.515 2.488 1.00 0.00 C ATOM 170 CG PHE A 11 1.919 -3.136 1.651 1.00 0.00 C ATOM 171 CD1 PHE A 11 3.189 -3.352 2.198 1.00 0.00 C ATOM 172 CD2 PHE A 11 1.660 -3.495 0.323 1.00 0.00 C ATOM 173 CE1 PHE A 11 4.198 -3.927 1.419 1.00 0.00 C ATOM 174 CE2 PHE A 11 2.669 -4.070 -0.458 1.00 0.00 C ATOM 175 CZ PHE A 11 3.940 -4.286 0.091 1.00 0.00 C ATOM 176 OXT PHE A 11 -0.222 -2.436 5.286 1.00 0.00 O ATOM 0 H PHE A 11 -1.668 -3.882 2.072 1.00 0.00 H new ATOM 0 HA PHE A 11 0.792 -4.289 3.722 1.00 0.00 H new ATOM 0 HB2 PHE A 11 0.136 -1.967 1.850 1.00 0.00 H new ATOM 0 HB3 PHE A 11 1.258 -1.795 3.185 1.00 0.00 H new ATOM 0 HD1 PHE A 11 3.390 -3.074 3.222 1.00 0.00 H new ATOM 0 HD2 PHE A 11 0.680 -3.328 -0.099 1.00 0.00 H new ATOM 0 HE1 PHE A 11 5.177 -4.094 1.843 1.00 0.00 H new ATOM 0 HE2 PHE A 11 2.468 -4.347 -1.482 1.00 0.00 H new ATOM 0 HZ PHE A 11 4.720 -4.729 -0.510 1.00 0.00 H new TER 186 PHE A 11