USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 110 hydrogens (27 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 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 SER OG : rot -15:sc= 0.845 USER MOD Single : A 7 LYS NZ :NH3+ 164:sc= 0 (180deg=-0.0467) USER MOD Single : A 11 ASN : amide:sc= -4.76! C(o=-4.8!,f=-6!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 2 -5.601 3.129 2.269 1.00 0.00 N ATOM 2 CA GLY A 2 -5.668 4.139 3.332 1.00 0.00 C ATOM 3 C GLY A 2 -4.239 4.318 3.877 1.00 0.00 C ATOM 4 O GLY A 2 -3.528 5.230 3.503 1.00 0.00 O ATOM 0 HA2 GLY A 2 -6.053 5.082 2.944 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -6.345 3.820 4.124 1.00 0.00 H new ATOM 8 N LYS A 3 -3.814 3.429 4.741 1.00 0.00 N ATOM 9 CA LYS A 3 -2.426 3.490 5.317 1.00 0.00 C ATOM 10 C LYS A 3 -1.629 2.291 4.831 1.00 0.00 C ATOM 11 O LYS A 3 -0.419 2.236 4.926 1.00 0.00 O ATOM 12 CB LYS A 3 -2.535 3.416 6.829 1.00 0.00 C ATOM 13 CG LYS A 3 -2.741 4.817 7.396 1.00 0.00 C ATOM 14 CD LYS A 3 -3.187 4.720 8.860 1.00 0.00 C ATOM 15 CE LYS A 3 -1.967 4.777 9.787 1.00 0.00 C ATOM 16 NZ LYS A 3 -1.903 6.113 10.447 1.00 0.00 N ATOM 0 H LYS A 3 -4.377 2.649 5.080 1.00 0.00 H new ATOM 0 HA LYS A 3 -1.933 4.412 5.009 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -3.367 2.772 7.113 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -1.632 2.972 7.248 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -1.816 5.389 7.324 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -3.491 5.350 6.812 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -3.870 5.536 9.095 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -3.733 3.790 9.021 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -2.032 3.991 10.539 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -1.056 4.598 9.217 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -1.075 6.150 11.075 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -1.821 6.855 9.722 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -2.768 6.267 11.004 1.00 0.00 H new ATOM 30 N VAL A 4 -2.316 1.351 4.289 1.00 0.00 N ATOM 31 CA VAL A 4 -1.731 0.151 3.744 1.00 0.00 C ATOM 32 C VAL A 4 -1.521 0.507 2.317 1.00 0.00 C ATOM 33 O VAL A 4 -0.871 -0.132 1.557 1.00 0.00 O ATOM 34 CB VAL A 4 -2.881 -0.791 3.861 1.00 0.00 C ATOM 35 CG1 VAL A 4 -4.092 0.027 3.377 1.00 0.00 C ATOM 36 CG2 VAL A 4 -2.689 -2.018 2.994 1.00 0.00 C ATOM 0 H VAL A 4 -3.332 1.384 4.203 1.00 0.00 H new ATOM 0 HA VAL A 4 -0.816 -0.238 4.190 1.00 0.00 H new ATOM 0 HB VAL A 4 -2.998 -1.163 4.879 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -4.990 -0.588 3.428 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -4.216 0.904 4.012 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -3.928 0.345 2.347 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -3.547 -2.681 3.106 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -2.598 -1.716 1.951 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -1.784 -2.542 3.300 1.00 0.00 H new ATOM 46 N LEU A 5 -2.197 1.562 2.026 1.00 0.00 N ATOM 47 CA LEU A 5 -2.334 2.176 0.791 1.00 0.00 C ATOM 48 C LEU A 5 -0.989 2.366 0.178 1.00 0.00 C ATOM 49 O LEU A 5 -0.862 2.897 -0.907 1.00 0.00 O ATOM 50 CB LEU A 5 -2.988 3.449 1.123 1.00 0.00 C ATOM 51 CG LEU A 5 -2.952 4.393 -0.070 1.00 0.00 C ATOM 52 CD1 LEU A 5 -4.113 5.382 0.027 1.00 0.00 C ATOM 53 CD2 LEU A 5 -1.625 5.159 -0.098 1.00 0.00 C ATOM 0 H LEU A 5 -2.721 2.058 2.747 1.00 0.00 H new ATOM 0 HA LEU A 5 -2.909 1.606 0.061 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -4.021 3.268 1.420 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -2.488 3.910 1.975 1.00 0.00 H new ATOM 0 HG LEU A 5 -3.043 3.811 -0.987 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -4.087 6.058 -0.827 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -5.057 4.836 0.030 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -4.024 5.958 0.948 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -1.611 5.831 -0.956 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -1.520 5.739 0.819 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -0.799 4.453 -0.177 1.00 0.00 H new ATOM 65 N SER A 6 0.038 1.952 0.881 1.00 0.00 N ATOM 66 CA SER A 6 1.375 2.148 0.325 1.00 0.00 C ATOM 67 C SER A 6 2.201 0.863 0.065 1.00 0.00 C ATOM 68 O SER A 6 3.296 0.937 -0.455 1.00 0.00 O ATOM 69 CB SER A 6 2.115 3.138 1.226 1.00 0.00 C ATOM 70 OG SER A 6 3.441 3.320 0.747 1.00 0.00 O ATOM 0 H SER A 6 -0.007 1.499 1.794 1.00 0.00 H new ATOM 0 HA SER A 6 1.247 2.545 -0.682 1.00 0.00 H new ATOM 0 HB2 SER A 6 1.589 4.093 1.243 1.00 0.00 H new ATOM 0 HB3 SER A 6 2.135 2.767 2.251 1.00 0.00 H new ATOM 0 HG SER A 6 3.657 2.612 0.104 1.00 0.00 H new ATOM 76 N LYS A 7 1.700 -0.299 0.362 1.00 0.00 N ATOM 77 CA LYS A 7 2.445 -1.548 0.076 1.00 0.00 C ATOM 78 C LYS A 7 1.714 -2.314 -1.058 1.00 0.00 C ATOM 79 O LYS A 7 2.308 -2.836 -1.980 1.00 0.00 O ATOM 80 CB LYS A 7 2.378 -2.375 1.338 1.00 0.00 C ATOM 81 CG LYS A 7 0.925 -2.737 1.541 1.00 0.00 C ATOM 82 CD LYS A 7 0.762 -3.410 2.897 1.00 0.00 C ATOM 83 CE LYS A 7 1.111 -2.422 4.008 1.00 0.00 C ATOM 84 NZ LYS A 7 0.361 -2.786 5.243 1.00 0.00 N ATOM 0 H LYS A 7 0.789 -0.437 0.799 1.00 0.00 H new ATOM 0 HA LYS A 7 3.473 -1.347 -0.225 1.00 0.00 H new ATOM 0 HB2 LYS A 7 2.991 -3.271 1.247 1.00 0.00 H new ATOM 0 HB3 LYS A 7 2.760 -1.813 2.190 1.00 0.00 H new ATOM 0 HG2 LYS A 7 0.304 -1.843 1.488 1.00 0.00 H new ATOM 0 HG3 LYS A 7 0.590 -3.405 0.747 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -0.263 -3.761 3.018 1.00 0.00 H new ATOM 0 HD3 LYS A 7 1.409 -4.285 2.959 1.00 0.00 H new ATOM 0 HE2 LYS A 7 2.184 -2.439 4.202 1.00 0.00 H new ATOM 0 HE3 LYS A 7 0.858 -1.407 3.701 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 0.785 -2.304 6.061 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -0.632 -2.494 5.145 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 0.407 -3.815 5.386 1.00 0.00 H new ATOM 98 N ILE A 8 0.412 -2.400 -0.923 1.00 0.00 N ATOM 99 CA ILE A 8 -0.471 -3.139 -1.870 1.00 0.00 C ATOM 100 C ILE A 8 -0.470 -2.481 -3.277 1.00 0.00 C ATOM 101 O ILE A 8 -1.153 -2.877 -4.200 1.00 0.00 O ATOM 102 CB ILE A 8 -1.849 -3.359 -1.189 1.00 0.00 C ATOM 103 CG1 ILE A 8 -3.049 -2.948 -2.037 1.00 0.00 C ATOM 104 CG2 ILE A 8 -1.909 -2.713 0.181 1.00 0.00 C ATOM 105 CD1 ILE A 8 -3.355 -1.510 -1.750 1.00 0.00 C ATOM 0 H ILE A 8 -0.095 -1.963 -0.153 1.00 0.00 H new ATOM 0 HA ILE A 8 -0.093 -4.138 -2.086 1.00 0.00 H new ATOM 0 HB ILE A 8 -1.928 -4.440 -1.072 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -2.831 -3.086 -3.096 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -3.911 -3.574 -1.805 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -2.889 -2.890 0.624 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -1.139 -3.144 0.821 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -1.742 -1.640 0.085 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -4.211 -1.194 -2.346 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -3.587 -1.392 -0.692 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -2.490 -0.896 -2.003 1.00 0.00 H new ATOM 117 N PHE A 9 0.363 -1.495 -3.411 1.00 0.00 N ATOM 118 CA PHE A 9 0.574 -0.715 -4.689 1.00 0.00 C ATOM 119 C PHE A 9 1.958 -1.070 -5.200 1.00 0.00 C ATOM 120 O PHE A 9 2.370 -0.692 -6.278 1.00 0.00 O ATOM 121 CB PHE A 9 0.509 0.788 -4.331 1.00 0.00 C ATOM 122 CG PHE A 9 -0.228 0.791 -3.042 1.00 0.00 C ATOM 123 CD1 PHE A 9 0.359 0.216 -1.916 1.00 0.00 C ATOM 124 CD2 PHE A 9 -1.575 1.147 -3.004 1.00 0.00 C ATOM 125 CE1 PHE A 9 -0.383 -0.017 -0.846 1.00 0.00 C ATOM 126 CE2 PHE A 9 -2.283 0.952 -1.878 1.00 0.00 C ATOM 127 CZ PHE A 9 -1.671 0.332 -0.806 1.00 0.00 C ATOM 0 H PHE A 9 0.950 -1.168 -2.644 1.00 0.00 H new ATOM 0 HA PHE A 9 -0.175 -0.943 -5.448 1.00 0.00 H new ATOM 0 HB2 PHE A 9 1.504 1.222 -4.229 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -0.013 1.363 -5.096 1.00 0.00 H new ATOM 0 HD1 PHE A 9 1.409 -0.037 -1.917 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -2.048 1.577 -3.875 1.00 0.00 H new ATOM 0 HE1 PHE A 9 0.062 -0.499 0.012 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -3.312 1.274 -1.813 1.00 0.00 H new ATOM 0 HZ PHE A 9 -2.247 0.125 0.084 1.00 0.00 H new ATOM 137 N GLY A 10 2.675 -1.800 -4.397 1.00 0.00 N ATOM 138 CA GLY A 10 4.059 -2.208 -4.779 1.00 0.00 C ATOM 139 C GLY A 10 4.232 -3.713 -4.567 1.00 0.00 C ATOM 140 O GLY A 10 5.268 -4.174 -4.128 1.00 0.00 O ATOM 0 H GLY A 10 2.363 -2.136 -3.486 1.00 0.00 H new ATOM 0 HA2 GLY A 10 4.248 -1.954 -5.822 1.00 0.00 H new ATOM 0 HA3 GLY A 10 4.788 -1.661 -4.181 1.00 0.00 H new ATOM 144 N ASN A 11 3.227 -4.484 -4.879 1.00 0.00 N ATOM 145 CA ASN A 11 3.329 -5.959 -4.702 1.00 0.00 C ATOM 146 C ASN A 11 2.301 -6.641 -5.602 1.00 0.00 C ATOM 147 O ASN A 11 2.273 -7.850 -5.729 1.00 0.00 O ATOM 148 CB ASN A 11 3.051 -6.321 -3.241 1.00 0.00 C ATOM 149 CG ASN A 11 4.098 -5.658 -2.343 1.00 0.00 C ATOM 150 OD1 ASN A 11 5.173 -6.191 -2.148 1.00 0.00 O ATOM 151 ND2 ASN A 11 3.829 -4.511 -1.785 1.00 0.00 N ATOM 0 H ASN A 11 2.336 -4.154 -5.250 1.00 0.00 H new ATOM 0 HA ASN A 11 4.332 -6.293 -4.969 1.00 0.00 H new ATOM 0 HB2 ASN A 11 2.052 -5.991 -2.957 1.00 0.00 H new ATOM 0 HB3 ASN A 11 3.078 -7.403 -3.112 1.00 0.00 H new ATOM 0 HD21 ASN A 11 4.520 -4.061 -1.185 1.00 0.00 H new ATOM 0 HD22 ASN A 11 2.927 -4.063 -1.948 1.00 0.00 H new TER 158 ASN A 11 HETATM 159 C1 MYR A 1 -6.270 3.247 1.151 1.00 0.00 C HETATM 160 O1 MYR A 1 -6.992 4.195 0.904 1.00 0.00 O HETATM 161 C2 MYR A 1 -5.979 2.134 0.145 1.00 0.00 C HETATM 162 C3 MYR A 1 -5.977 0.809 0.896 1.00 0.00 C HETATM 163 C4 MYR A 1 -4.953 -0.174 0.284 1.00 0.00 C HETATM 164 C5 MYR A 1 -5.646 -1.557 0.218 1.00 0.00 C HETATM 165 C6 MYR A 1 -6.897 -1.470 -0.663 1.00 0.00 C HETATM 166 C7 MYR A 1 -6.974 -2.690 -1.582 1.00 0.00 C HETATM 167 C8 MYR A 1 -8.155 -2.528 -2.548 1.00 0.00 C HETATM 168 C9 MYR A 1 -7.648 -2.465 -3.995 1.00 0.00 C HETATM 169 C10 MYR A 1 -7.142 -1.051 -4.305 1.00 0.00 C HETATM 170 C11 MYR A 1 -6.049 -1.113 -5.377 1.00 0.00 C HETATM 171 C12 MYR A 1 -4.728 -1.569 -4.745 1.00 0.00 C HETATM 172 C13 MYR A 1 -3.964 -2.446 -5.739 1.00 0.00 C HETATM 173 C14 MYR A 1 -4.530 -3.871 -5.700 1.00 0.00 C HETATM 0 H143 MYR A 1 -4.420 -4.279 -4.695 1.00 0.00 H new HETATM 0 H142 MYR A 1 -5.586 -3.851 -5.969 1.00 0.00 H new HETATM 0 H141 MYR A 1 -3.987 -4.498 -6.408 1.00 0.00 H new HETATM 0 H132 MYR A 1 -4.051 -2.036 -6.745 1.00 0.00 H new HETATM 0 H131 MYR A 1 -2.903 -2.457 -5.490 1.00 0.00 H new HETATM 0 H122 MYR A 1 -4.126 -0.703 -4.470 1.00 0.00 H new HETATM 0 H121 MYR A 1 -4.924 -2.125 -3.828 1.00 0.00 H new HETATM 0 H112 MYR A 1 -6.342 -1.803 -6.168 1.00 0.00 H new HETATM 0 H111 MYR A 1 -5.923 -0.134 -5.838 1.00 0.00 H new HETATM 0 H102 MYR A 1 -7.967 -0.427 -4.650 1.00 0.00 H new HETATM 0 H101 MYR A 1 -6.750 -0.589 -3.399 1.00 0.00 H new HETATM 0 H92 MYR A 1 -6.846 -3.189 -4.141 1.00 0.00 H new HETATM 0 H91 MYR A 1 -8.449 -2.734 -4.683 1.00 0.00 H new HETATM 0 H82 MYR A 1 -8.846 -3.363 -2.433 1.00 0.00 H new HETATM 0 H81 MYR A 1 -8.709 -1.620 -2.309 1.00 0.00 H new HETATM 0 H72 MYR A 1 -6.045 -2.797 -2.141 1.00 0.00 H new HETATM 0 H71 MYR A 1 -7.096 -3.597 -0.990 1.00 0.00 H new HETATM 0 H62 MYR A 1 -7.789 -1.418 -0.039 1.00 0.00 H new HETATM 0 H61 MYR A 1 -6.870 -0.557 -1.258 1.00 0.00 H new HETATM 0 H52 MYR A 1 -4.958 -2.300 -0.185 1.00 0.00 H new HETATM 0 H51 MYR A 1 -5.919 -1.886 1.221 1.00 0.00 H new HETATM 0 H42 MYR A 1 -4.649 0.154 -0.710 1.00 0.00 H new HETATM 0 H41 MYR A 1 -4.051 -0.222 0.894 1.00 0.00 H new HETATM 0 H32 MYR A 1 -5.738 0.982 1.945 1.00 0.00 H new HETATM 0 H31 MYR A 1 -6.973 0.368 0.865 1.00 0.00 H new HETATM 0 H22 MYR A 1 -6.733 2.125 -0.642 1.00 0.00 H new HETATM 0 H21 MYR A 1 -5.016 2.299 -0.338 1.00 0.00 H new