USER MOD reduce.3.24.130724 H: found=0, std=0, add=94, rem=0, adj=2 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+ 177:sc= -0.417 (180deg=-0.477) USER MOD Single : A 4 ASN : amide:sc=-0.00745 K(o=-0.0074,f=-0.58) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 SER OG : rot -68:sc= 1.92 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 3.853 6.734 -1.916 1.00 0.00 N ATOM 2 CA ILE A 1 3.294 5.640 -2.759 1.00 0.00 C ATOM 3 C ILE A 1 2.407 4.740 -1.892 1.00 0.00 C ATOM 4 O ILE A 1 1.675 3.899 -2.383 1.00 0.00 O ATOM 5 CB ILE A 1 4.451 4.838 -3.364 1.00 0.00 C ATOM 6 CG1 ILE A 1 3.913 3.854 -4.406 1.00 0.00 C ATOM 7 CG2 ILE A 1 5.179 4.075 -2.255 1.00 0.00 C ATOM 8 CD1 ILE A 1 5.077 3.094 -5.048 1.00 0.00 C ATOM 0 H1 ILE A 1 4.496 7.318 -2.487 1.00 0.00 H new ATOM 0 H2 ILE A 1 3.077 7.325 -1.555 1.00 0.00 H new ATOM 0 H3 ILE A 1 4.377 6.323 -1.117 1.00 0.00 H new ATOM 0 HA ILE A 1 2.689 6.053 -3.567 1.00 0.00 H new ATOM 0 HB ILE A 1 5.148 5.521 -3.849 1.00 0.00 H new ATOM 0 HG12 ILE A 1 3.223 3.153 -3.936 1.00 0.00 H new ATOM 0 HG13 ILE A 1 3.351 4.390 -5.170 1.00 0.00 H new ATOM 0 HG21 ILE A 1 6.002 3.505 -2.686 1.00 0.00 H new ATOM 0 HG22 ILE A 1 5.571 4.782 -1.524 1.00 0.00 H new ATOM 0 HG23 ILE A 1 4.483 3.394 -1.765 1.00 0.00 H new ATOM 0 HD11 ILE A 1 4.690 2.395 -5.789 1.00 0.00 H new ATOM 0 HD12 ILE A 1 5.750 3.801 -5.533 1.00 0.00 H new ATOM 0 HD13 ILE A 1 5.621 2.544 -4.280 1.00 0.00 H new ATOM 22 N ARG A 2 2.450 4.926 -0.599 1.00 0.00 N ATOM 23 CA ARG A 2 1.595 4.098 0.298 1.00 0.00 C ATOM 24 C ARG A 2 0.165 4.117 -0.239 1.00 0.00 C ATOM 25 O ARG A 2 -0.582 3.166 -0.109 1.00 0.00 O ATOM 26 CB ARG A 2 1.614 4.685 1.709 1.00 0.00 C ATOM 27 CG ARG A 2 3.066 4.817 2.194 1.00 0.00 C ATOM 28 CD ARG A 2 3.117 5.542 3.559 1.00 0.00 C ATOM 29 NE ARG A 2 4.224 6.550 3.556 1.00 0.00 N ATOM 30 CZ ARG A 2 5.424 6.244 3.133 1.00 0.00 C ATOM 31 NH1 ARG A 2 5.716 5.016 2.804 1.00 0.00 N ATOM 32 NH2 ARG A 2 6.344 7.167 3.067 1.00 0.00 N ATOM 0 H ARG A 2 3.038 5.613 -0.128 1.00 0.00 H new ATOM 0 HA ARG A 2 1.971 3.075 0.330 1.00 0.00 H new ATOM 0 HB2 ARG A 2 1.128 5.661 1.714 1.00 0.00 H new ATOM 0 HB3 ARG A 2 1.050 4.045 2.388 1.00 0.00 H new ATOM 0 HG2 ARG A 2 3.517 3.829 2.283 1.00 0.00 H new ATOM 0 HG3 ARG A 2 3.652 5.370 1.460 1.00 0.00 H new ATOM 0 HD2 ARG A 2 2.165 6.035 3.755 1.00 0.00 H new ATOM 0 HD3 ARG A 2 3.273 4.819 4.360 1.00 0.00 H new ATOM 0 HE ARG A 2 4.039 7.496 3.891 1.00 0.00 H new ATOM 0 HH11 ARG A 2 5.007 4.286 2.876 1.00 0.00 H new ATOM 0 HH12 ARG A 2 6.654 4.785 2.475 1.00 0.00 H new ATOM 0 HH21 ARG A 2 6.127 8.124 3.345 1.00 0.00 H new ATOM 0 HH22 ARG A 2 7.280 6.931 2.738 1.00 0.00 H new ATOM 46 N GLU A 3 -0.209 5.208 -0.844 1.00 0.00 N ATOM 47 CA GLU A 3 -1.584 5.334 -1.408 1.00 0.00 C ATOM 48 C GLU A 3 -1.932 4.067 -2.199 1.00 0.00 C ATOM 49 O GLU A 3 -2.954 3.446 -1.986 1.00 0.00 O ATOM 50 CB GLU A 3 -1.620 6.565 -2.339 1.00 0.00 C ATOM 51 CG GLU A 3 -3.040 7.143 -2.405 1.00 0.00 C ATOM 52 CD GLU A 3 -3.096 8.234 -3.476 1.00 0.00 C ATOM 53 OE1 GLU A 3 -2.057 8.533 -4.042 1.00 0.00 O ATOM 54 OE2 GLU A 3 -4.176 8.751 -3.714 1.00 0.00 O ATOM 0 H GLU A 3 0.384 6.027 -0.974 1.00 0.00 H new ATOM 0 HA GLU A 3 -2.312 5.457 -0.606 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -0.928 7.324 -1.976 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -1.288 6.283 -3.338 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -3.755 6.354 -2.637 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -3.322 7.555 -1.436 1.00 0.00 H new ATOM 61 N ASN A 4 -1.079 3.687 -3.115 1.00 0.00 N ATOM 62 CA ASN A 4 -1.345 2.470 -3.929 1.00 0.00 C ATOM 63 C ASN A 4 -1.240 1.228 -3.043 1.00 0.00 C ATOM 64 O ASN A 4 -2.092 0.363 -3.073 1.00 0.00 O ATOM 65 CB ASN A 4 -0.323 2.382 -5.069 1.00 0.00 C ATOM 66 CG ASN A 4 -0.841 1.429 -6.151 1.00 0.00 C ATOM 67 OD1 ASN A 4 -0.922 0.236 -5.937 1.00 0.00 O ATOM 68 ND2 ASN A 4 -1.194 1.908 -7.312 1.00 0.00 N ATOM 0 H ASN A 4 -0.208 4.171 -3.333 1.00 0.00 H new ATOM 0 HA ASN A 4 -2.349 2.527 -4.350 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -0.151 3.371 -5.493 1.00 0.00 H new ATOM 0 HB3 ASN A 4 0.634 2.028 -4.686 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -1.538 1.281 -8.039 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -1.126 2.910 -7.492 1.00 0.00 H new ATOM 75 N LEU A 5 -0.205 1.130 -2.250 1.00 0.00 N ATOM 76 CA LEU A 5 -0.075 -0.066 -1.369 1.00 0.00 C ATOM 77 C LEU A 5 -1.360 -0.218 -0.557 1.00 0.00 C ATOM 78 O LEU A 5 -1.824 -1.314 -0.302 1.00 0.00 O ATOM 79 CB LEU A 5 1.112 0.102 -0.413 1.00 0.00 C ATOM 80 CG LEU A 5 2.422 0.244 -1.202 1.00 0.00 C ATOM 81 CD1 LEU A 5 3.579 0.444 -0.216 1.00 0.00 C ATOM 82 CD2 LEU A 5 2.678 -1.024 -2.040 1.00 0.00 C ATOM 0 H LEU A 5 0.546 1.816 -2.175 1.00 0.00 H new ATOM 0 HA LEU A 5 0.093 -0.950 -1.983 1.00 0.00 H new ATOM 0 HB2 LEU A 5 0.961 0.981 0.213 1.00 0.00 H new ATOM 0 HB3 LEU A 5 1.174 -0.758 0.254 1.00 0.00 H new ATOM 0 HG LEU A 5 2.348 1.101 -1.872 1.00 0.00 H new ATOM 0 HD11 LEU A 5 4.514 0.546 -0.768 1.00 0.00 H new ATOM 0 HD12 LEU A 5 3.404 1.345 0.372 1.00 0.00 H new ATOM 0 HD13 LEU A 5 3.643 -0.417 0.450 1.00 0.00 H new ATOM 0 HD21 LEU A 5 3.609 -0.911 -2.595 1.00 0.00 H new ATOM 0 HD22 LEU A 5 2.751 -1.888 -1.380 1.00 0.00 H new ATOM 0 HD23 LEU A 5 1.855 -1.170 -2.739 1.00 0.00 H new ATOM 94 N LYS A 6 -1.946 0.875 -0.153 1.00 0.00 N ATOM 95 CA LYS A 6 -3.205 0.797 0.634 1.00 0.00 C ATOM 96 C LYS A 6 -4.324 0.279 -0.270 1.00 0.00 C ATOM 97 O LYS A 6 -5.162 -0.499 0.140 1.00 0.00 O ATOM 98 CB LYS A 6 -3.571 2.192 1.150 1.00 0.00 C ATOM 99 CG LYS A 6 -2.671 2.551 2.340 1.00 0.00 C ATOM 100 CD LYS A 6 -2.968 3.986 2.822 1.00 0.00 C ATOM 101 CE LYS A 6 -4.099 3.976 3.859 1.00 0.00 C ATOM 102 NZ LYS A 6 -3.540 3.607 5.192 1.00 0.00 N ATOM 0 H LYS A 6 -1.606 1.819 -0.335 1.00 0.00 H new ATOM 0 HA LYS A 6 -3.071 0.123 1.480 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -3.451 2.928 0.355 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -4.618 2.216 1.452 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -2.835 1.845 3.154 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -1.623 2.467 2.051 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -2.070 4.424 3.258 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -3.248 4.611 1.974 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -4.572 4.957 3.909 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -4.871 3.265 3.566 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -4.303 3.599 5.898 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -3.108 2.662 5.138 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -2.818 4.302 5.470 1.00 0.00 H new ATOM 116 N ASP A 7 -4.335 0.700 -1.506 1.00 0.00 N ATOM 117 CA ASP A 7 -5.389 0.231 -2.447 1.00 0.00 C ATOM 118 C ASP A 7 -5.178 -1.255 -2.722 1.00 0.00 C ATOM 119 O ASP A 7 -6.093 -1.969 -3.079 1.00 0.00 O ATOM 120 CB ASP A 7 -5.299 1.016 -3.757 1.00 0.00 C ATOM 121 CG ASP A 7 -5.449 2.511 -3.471 1.00 0.00 C ATOM 122 OD1 ASP A 7 -6.494 2.899 -2.975 1.00 0.00 O ATOM 123 OD2 ASP A 7 -4.516 3.244 -3.753 1.00 0.00 O ATOM 0 H ASP A 7 -3.657 1.350 -1.904 1.00 0.00 H new ATOM 0 HA ASP A 7 -6.374 0.390 -2.007 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -4.343 0.823 -4.243 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -6.079 0.687 -4.444 1.00 0.00 H new ATOM 128 N SER A 8 -3.977 -1.733 -2.542 1.00 0.00 N ATOM 129 CA SER A 8 -3.710 -3.177 -2.775 1.00 0.00 C ATOM 130 C SER A 8 -4.239 -3.971 -1.580 1.00 0.00 C ATOM 131 O SER A 8 -4.738 -5.069 -1.726 1.00 0.00 O ATOM 132 CB SER A 8 -2.204 -3.402 -2.915 1.00 0.00 C ATOM 133 OG SER A 8 -1.638 -3.599 -1.627 1.00 0.00 O ATOM 0 H SER A 8 -3.170 -1.185 -2.244 1.00 0.00 H new ATOM 0 HA SER A 8 -4.206 -3.506 -3.688 1.00 0.00 H new ATOM 0 HB2 SER A 8 -2.011 -4.269 -3.546 1.00 0.00 H new ATOM 0 HB3 SER A 8 -1.740 -2.544 -3.402 1.00 0.00 H new ATOM 0 HG SER A 8 -1.693 -2.765 -1.115 1.00 0.00 H new ATOM 139 N GLY A 9 -4.141 -3.422 -0.398 1.00 0.00 N ATOM 140 CA GLY A 9 -4.653 -4.154 0.800 1.00 0.00 C ATOM 141 C GLY A 9 -3.640 -5.213 1.236 1.00 0.00 C ATOM 142 O GLY A 9 -3.845 -5.920 2.203 1.00 0.00 O ATOM 0 H GLY A 9 -3.732 -2.507 -0.210 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -4.833 -3.453 1.615 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -5.608 -4.626 0.568 1.00 0.00 H new ATOM 146 N LEU A 10 -2.538 -5.315 0.546 1.00 0.00 N ATOM 147 CA LEU A 10 -1.496 -6.310 0.931 1.00 0.00 C ATOM 148 C LEU A 10 -0.518 -5.641 1.898 1.00 0.00 C ATOM 149 O LEU A 10 0.531 -6.167 2.210 1.00 0.00 O ATOM 150 CB LEU A 10 -0.744 -6.765 -0.324 1.00 0.00 C ATOM 151 CG LEU A 10 -1.739 -7.318 -1.352 1.00 0.00 C ATOM 152 CD1 LEU A 10 -1.011 -7.573 -2.675 1.00 0.00 C ATOM 153 CD2 LEU A 10 -2.353 -8.632 -0.841 1.00 0.00 C ATOM 0 H LEU A 10 -2.313 -4.749 -0.272 1.00 0.00 H new ATOM 0 HA LEU A 10 -1.958 -7.175 1.407 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -0.192 -5.928 -0.752 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -0.012 -7.530 -0.064 1.00 0.00 H new ATOM 0 HG LEU A 10 -2.537 -6.591 -1.505 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -1.715 -7.966 -3.408 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -0.588 -6.639 -3.043 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -0.211 -8.296 -2.517 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -3.058 -9.015 -1.579 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -1.562 -9.365 -0.680 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -2.875 -8.449 0.098 1.00 0.00 H new ATOM 165 N PHE A 11 -0.864 -4.470 2.364 1.00 0.00 N ATOM 166 CA PHE A 11 0.023 -3.726 3.308 1.00 0.00 C ATOM 167 C PHE A 11 -0.832 -3.083 4.404 1.00 0.00 C ATOM 168 O PHE A 11 -1.983 -2.784 4.131 1.00 0.00 O ATOM 169 CB PHE A 11 0.763 -2.630 2.534 1.00 0.00 C ATOM 170 CG PHE A 11 1.875 -3.245 1.722 1.00 0.00 C ATOM 171 CD1 PHE A 11 1.607 -3.754 0.446 1.00 0.00 C ATOM 172 CD2 PHE A 11 3.174 -3.307 2.243 1.00 0.00 C ATOM 173 CE1 PHE A 11 2.636 -4.327 -0.309 1.00 0.00 C ATOM 174 CE2 PHE A 11 4.203 -3.881 1.487 1.00 0.00 C ATOM 175 CZ PHE A 11 3.936 -4.390 0.211 1.00 0.00 C ATOM 176 OXT PHE A 11 -0.322 -2.902 5.497 1.00 0.00 O ATOM 0 H PHE A 11 -1.733 -3.991 2.128 1.00 0.00 H new ATOM 0 HA PHE A 11 0.741 -4.410 3.760 1.00 0.00 H new ATOM 0 HB2 PHE A 11 0.070 -2.103 1.879 1.00 0.00 H new ATOM 0 HB3 PHE A 11 1.170 -1.893 3.227 1.00 0.00 H new ATOM 0 HD1 PHE A 11 0.606 -3.704 0.044 1.00 0.00 H new ATOM 0 HD2 PHE A 11 3.381 -2.912 3.227 1.00 0.00 H new ATOM 0 HE1 PHE A 11 2.429 -4.721 -1.293 1.00 0.00 H new ATOM 0 HE2 PHE A 11 5.204 -3.931 1.889 1.00 0.00 H new ATOM 0 HZ PHE A 11 4.731 -4.831 -0.372 1.00 0.00 H new TER 186 PHE A 11