USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, rem=0, adj=3 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+ 153:sc= -0.0747 (180deg=-0.407) USER MOD Single : A 6 SER OG : rot -15:sc= 0.803 USER MOD Single : A 7 LYS NZ :NH3+ 156:sc= -0.416 (180deg=-1.09) USER MOD Single : A 11 ASN : amide:sc= 0 X(o=0,f=-0.02) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 2 -5.765 3.167 2.236 1.00 0.00 N ATOM 2 CA GLY A 2 -5.784 3.877 3.518 1.00 0.00 C ATOM 3 C GLY A 2 -4.323 4.150 3.908 1.00 0.00 C ATOM 4 O GLY A 2 -3.675 5.030 3.376 1.00 0.00 O ATOM 0 HA2 GLY A 2 -6.340 4.810 3.433 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -6.281 3.279 4.282 1.00 0.00 H new ATOM 8 N LYS A 3 -3.805 3.376 4.815 1.00 0.00 N ATOM 9 CA LYS A 3 -2.381 3.519 5.255 1.00 0.00 C ATOM 10 C LYS A 3 -1.631 2.299 4.777 1.00 0.00 C ATOM 11 O LYS A 3 -0.426 2.177 4.876 1.00 0.00 O ATOM 12 CB LYS A 3 -2.377 3.535 6.759 1.00 0.00 C ATOM 13 CG LYS A 3 -2.582 4.965 7.242 1.00 0.00 C ATOM 14 CD LYS A 3 -2.472 5.013 8.767 1.00 0.00 C ATOM 15 CE LYS A 3 -3.380 6.117 9.306 1.00 0.00 C ATOM 16 NZ LYS A 3 -4.805 5.703 9.172 1.00 0.00 N ATOM 0 H LYS A 3 -4.317 2.630 5.285 1.00 0.00 H new ATOM 0 HA LYS A 3 -1.923 4.425 4.860 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -3.168 2.891 7.144 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -1.433 3.142 7.137 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -1.837 5.621 6.793 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -3.560 5.329 6.926 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -2.757 4.051 9.194 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -1.440 5.199 9.063 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -3.146 6.316 10.352 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -3.207 7.044 8.758 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -5.375 6.179 9.901 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -5.156 5.968 8.230 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -4.880 4.673 9.292 1.00 0.00 H new ATOM 30 N VAL A 4 -2.378 1.429 4.225 1.00 0.00 N ATOM 31 CA VAL A 4 -1.915 0.200 3.652 1.00 0.00 C ATOM 32 C VAL A 4 -1.655 0.562 2.240 1.00 0.00 C ATOM 33 O VAL A 4 -1.100 -0.146 1.475 1.00 0.00 O ATOM 34 CB VAL A 4 -3.164 -0.615 3.700 1.00 0.00 C ATOM 35 CG1 VAL A 4 -4.277 0.367 3.274 1.00 0.00 C ATOM 36 CG2 VAL A 4 -3.099 -1.774 2.727 1.00 0.00 C ATOM 0 H VAL A 4 -3.388 1.547 4.149 1.00 0.00 H new ATOM 0 HA VAL A 4 -1.053 -0.287 4.109 1.00 0.00 H new ATOM 0 HB VAL A 4 -3.329 -1.048 4.687 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -5.238 -0.147 3.280 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -4.309 1.205 3.971 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -4.070 0.738 2.270 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -4.023 -2.350 2.785 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -2.972 -1.392 1.714 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -2.255 -2.416 2.981 1.00 0.00 H new ATOM 46 N LEU A 5 -2.210 1.693 1.968 1.00 0.00 N ATOM 47 CA LEU A 5 -2.289 2.335 0.730 1.00 0.00 C ATOM 48 C LEU A 5 -0.919 2.492 0.133 1.00 0.00 C ATOM 49 O LEU A 5 -0.768 2.991 -0.964 1.00 0.00 O ATOM 50 CB LEU A 5 -2.925 3.639 1.059 1.00 0.00 C ATOM 51 CG LEU A 5 -3.125 4.474 -0.200 1.00 0.00 C ATOM 52 CD1 LEU A 5 -4.249 5.488 0.032 1.00 0.00 C ATOM 53 CD2 LEU A 5 -1.831 5.215 -0.549 1.00 0.00 C ATOM 0 H LEU A 5 -2.666 2.238 2.700 1.00 0.00 H new ATOM 0 HA LEU A 5 -2.859 1.785 -0.019 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -3.886 3.468 1.545 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -2.302 4.184 1.768 1.00 0.00 H new ATOM 0 HG LEU A 5 -3.392 3.815 -1.026 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -4.392 6.085 -0.869 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -5.173 4.960 0.267 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -3.983 6.142 0.863 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -1.984 5.809 -1.450 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -1.554 5.871 0.276 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -1.033 4.493 -0.721 1.00 0.00 H new ATOM 65 N SER A 6 0.098 2.084 0.853 1.00 0.00 N ATOM 66 CA SER A 6 1.453 2.247 0.297 1.00 0.00 C ATOM 67 C SER A 6 2.269 0.947 0.113 1.00 0.00 C ATOM 68 O SER A 6 3.400 0.989 -0.328 1.00 0.00 O ATOM 69 CB SER A 6 2.199 3.272 1.153 1.00 0.00 C ATOM 70 OG SER A 6 3.511 3.462 0.640 1.00 0.00 O ATOM 0 H SER A 6 0.041 1.657 1.778 1.00 0.00 H new ATOM 0 HA SER A 6 1.333 2.600 -0.727 1.00 0.00 H new ATOM 0 HB2 SER A 6 1.659 4.219 1.156 1.00 0.00 H new ATOM 0 HB3 SER A 6 2.249 2.930 2.187 1.00 0.00 H new ATOM 0 HG SER A 6 3.728 2.735 0.019 1.00 0.00 H new ATOM 76 N LYS A 7 1.726 -0.189 0.412 1.00 0.00 N ATOM 77 CA LYS A 7 2.451 -1.472 0.235 1.00 0.00 C ATOM 78 C LYS A 7 1.768 -2.283 -0.891 1.00 0.00 C ATOM 79 O LYS A 7 2.404 -2.856 -1.753 1.00 0.00 O ATOM 80 CB LYS A 7 2.311 -2.197 1.550 1.00 0.00 C ATOM 81 CG LYS A 7 1.017 -1.710 2.169 1.00 0.00 C ATOM 82 CD LYS A 7 0.717 -2.534 3.415 1.00 0.00 C ATOM 83 CE LYS A 7 1.871 -2.400 4.412 1.00 0.00 C ATOM 84 NZ LYS A 7 2.282 -0.972 4.508 1.00 0.00 N ATOM 0 H LYS A 7 0.781 -0.288 0.783 1.00 0.00 H new ATOM 0 HA LYS A 7 3.497 -1.328 -0.034 1.00 0.00 H new ATOM 0 HB2 LYS A 7 2.287 -3.276 1.398 1.00 0.00 H new ATOM 0 HB3 LYS A 7 3.158 -1.985 2.203 1.00 0.00 H new ATOM 0 HG2 LYS A 7 1.098 -0.654 2.427 1.00 0.00 H new ATOM 0 HG3 LYS A 7 0.200 -1.801 1.453 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -0.213 -2.195 3.872 1.00 0.00 H new ATOM 0 HD3 LYS A 7 0.576 -3.581 3.145 1.00 0.00 H new ATOM 0 HE2 LYS A 7 1.564 -2.768 5.391 1.00 0.00 H new ATOM 0 HE3 LYS A 7 2.715 -3.011 4.092 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 2.745 -0.805 5.424 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 2.946 -0.749 3.739 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 1.443 -0.363 4.428 1.00 0.00 H new ATOM 98 N ILE A 8 0.459 -2.319 -0.848 1.00 0.00 N ATOM 99 CA ILE A 8 -0.372 -3.057 -1.838 1.00 0.00 C ATOM 100 C ILE A 8 -0.343 -2.370 -3.236 1.00 0.00 C ATOM 101 O ILE A 8 -1.019 -2.741 -4.173 1.00 0.00 O ATOM 102 CB ILE A 8 -1.742 -3.302 -1.190 1.00 0.00 C ATOM 103 CG1 ILE A 8 -2.938 -2.904 -2.034 1.00 0.00 C ATOM 104 CG2 ILE A 8 -1.791 -2.680 0.164 1.00 0.00 C ATOM 105 CD1 ILE A 8 -3.301 -1.505 -1.684 1.00 0.00 C ATOM 0 H ILE A 8 -0.088 -1.842 -0.131 1.00 0.00 H new ATOM 0 HA ILE A 8 0.028 -4.042 -2.079 1.00 0.00 H new ATOM 0 HB ILE A 8 -1.834 -4.384 -1.099 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -2.699 -2.982 -3.095 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -3.777 -3.574 -1.846 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -2.768 -2.861 0.612 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -1.016 -3.117 0.794 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -1.625 -1.606 0.077 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -4.160 -1.193 -2.278 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -3.552 -1.448 -0.625 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -2.457 -0.847 -1.893 1.00 0.00 H new ATOM 117 N PHE A 9 0.505 -1.387 -3.346 1.00 0.00 N ATOM 118 CA PHE A 9 0.734 -0.584 -4.608 1.00 0.00 C ATOM 119 C PHE A 9 2.045 -1.060 -5.195 1.00 0.00 C ATOM 120 O PHE A 9 2.522 -0.583 -6.206 1.00 0.00 O ATOM 121 CB PHE A 9 0.819 0.909 -4.195 1.00 0.00 C ATOM 122 CG PHE A 9 -0.011 0.939 -2.968 1.00 0.00 C ATOM 123 CD1 PHE A 9 0.440 0.288 -1.828 1.00 0.00 C ATOM 124 CD2 PHE A 9 -1.328 1.383 -3.032 1.00 0.00 C ATOM 125 CE1 PHE A 9 -0.406 0.056 -0.832 1.00 0.00 C ATOM 126 CE2 PHE A 9 -2.149 1.197 -1.981 1.00 0.00 C ATOM 127 CZ PHE A 9 -1.680 0.489 -0.885 1.00 0.00 C ATOM 0 H PHE A 9 1.090 -1.081 -2.568 1.00 0.00 H new ATOM 0 HA PHE A 9 -0.061 -0.705 -5.344 1.00 0.00 H new ATOM 0 HB2 PHE A 9 1.845 1.220 -4.001 1.00 0.00 H new ATOM 0 HB3 PHE A 9 0.427 1.569 -4.969 1.00 0.00 H new ATOM 0 HD1 PHE A 9 1.470 -0.027 -1.752 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -1.691 1.875 -3.922 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -0.067 -0.490 0.036 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -3.154 1.592 -1.992 1.00 0.00 H new ATOM 0 HZ PHE A 9 -2.347 0.282 -0.061 1.00 0.00 H new ATOM 137 N GLY A 10 2.625 -2.015 -4.532 1.00 0.00 N ATOM 138 CA GLY A 10 3.926 -2.572 -4.993 1.00 0.00 C ATOM 139 C GLY A 10 5.051 -1.623 -4.582 1.00 0.00 C ATOM 140 O GLY A 10 6.218 -1.905 -4.769 1.00 0.00 O ATOM 0 H GLY A 10 2.252 -2.439 -3.683 1.00 0.00 H new ATOM 0 HA2 GLY A 10 4.088 -3.558 -4.558 1.00 0.00 H new ATOM 0 HA3 GLY A 10 3.918 -2.699 -6.076 1.00 0.00 H new ATOM 144 N ASN A 11 4.708 -0.495 -4.020 1.00 0.00 N ATOM 145 CA ASN A 11 5.752 0.477 -3.593 1.00 0.00 C ATOM 146 C ASN A 11 6.791 -0.238 -2.724 1.00 0.00 C ATOM 147 O ASN A 11 7.860 0.280 -2.470 1.00 0.00 O ATOM 148 CB ASN A 11 5.097 1.603 -2.788 1.00 0.00 C ATOM 149 CG ASN A 11 5.148 2.906 -3.591 1.00 0.00 C ATOM 150 OD1 ASN A 11 6.212 3.436 -3.843 1.00 0.00 O ATOM 151 ND2 ASN A 11 4.036 3.449 -4.004 1.00 0.00 N ATOM 0 H ASN A 11 3.747 -0.205 -3.838 1.00 0.00 H new ATOM 0 HA ASN A 11 6.243 0.896 -4.472 1.00 0.00 H new ATOM 0 HB2 ASN A 11 4.063 1.346 -2.559 1.00 0.00 H new ATOM 0 HB3 ASN A 11 5.612 1.730 -1.836 1.00 0.00 H new ATOM 0 HD21 ASN A 11 4.060 4.318 -4.538 1.00 0.00 H new ATOM 0 HD22 ASN A 11 3.142 3.005 -3.793 1.00 0.00 H new TER 158 ASN A 11 HETATM 159 C1 MYR A 1 -6.788 3.131 1.440 1.00 0.00 C HETATM 160 O1 MYR A 1 -7.840 3.673 1.712 1.00 0.00 O HETATM 161 C2 MYR A 1 -6.708 1.689 0.967 1.00 0.00 C HETATM 162 C3 MYR A 1 -5.685 1.625 -0.162 1.00 0.00 C HETATM 163 C4 MYR A 1 -4.901 0.312 -0.127 1.00 0.00 C HETATM 164 C5 MYR A 1 -5.883 -0.871 -0.130 1.00 0.00 C HETATM 165 C6 MYR A 1 -6.846 -0.744 -1.313 1.00 0.00 C HETATM 166 C7 MYR A 1 -7.529 -2.092 -1.569 1.00 0.00 C HETATM 167 C8 MYR A 1 -7.201 -2.565 -2.985 1.00 0.00 C HETATM 168 C9 MYR A 1 -7.939 -1.685 -3.998 1.00 0.00 C HETATM 169 C10 MYR A 1 -7.085 -1.537 -5.263 1.00 0.00 C HETATM 170 C11 MYR A 1 -6.125 -0.339 -5.138 1.00 0.00 C HETATM 171 C12 MYR A 1 -4.673 -0.827 -5.061 1.00 0.00 C HETATM 172 C13 MYR A 1 -4.097 -0.950 -6.477 1.00 0.00 C HETATM 173 C14 MYR A 1 -4.918 -1.957 -7.293 1.00 0.00 C HETATM 0 H143 MYR A 1 -4.885 -2.932 -6.807 1.00 0.00 H new HETATM 0 H142 MYR A 1 -5.952 -1.618 -7.355 1.00 0.00 H new HETATM 0 H141 MYR A 1 -4.501 -2.037 -8.297 1.00 0.00 H new HETATM 0 H132 MYR A 1 -4.108 0.023 -6.968 1.00 0.00 H new HETATM 0 H131 MYR A 1 -3.057 -1.271 -6.428 1.00 0.00 H new HETATM 0 H122 MYR A 1 -4.075 -0.130 -4.473 1.00 0.00 H new HETATM 0 H121 MYR A 1 -4.629 -1.791 -4.554 1.00 0.00 H new HETATM 0 H112 MYR A 1 -6.248 0.325 -5.994 1.00 0.00 H new HETATM 0 H111 MYR A 1 -6.369 0.240 -4.247 1.00 0.00 H new HETATM 0 H102 MYR A 1 -6.514 -2.450 -5.431 1.00 0.00 H new HETATM 0 H101 MYR A 1 -7.732 -1.402 -6.130 1.00 0.00 H new HETATM 0 H92 MYR A 1 -8.903 -2.128 -4.247 1.00 0.00 H new HETATM 0 H91 MYR A 1 -8.141 -0.705 -3.566 1.00 0.00 H new HETATM 0 H82 MYR A 1 -6.126 -2.514 -3.158 1.00 0.00 H new HETATM 0 H81 MYR A 1 -7.495 -3.607 -3.110 1.00 0.00 H new HETATM 0 H72 MYR A 1 -7.190 -2.828 -0.840 1.00 0.00 H new HETATM 0 H71 MYR A 1 -8.608 -1.995 -1.447 1.00 0.00 H new HETATM 0 H62 MYR A 1 -7.595 0.020 -1.105 1.00 0.00 H new HETATM 0 H61 MYR A 1 -6.304 -0.425 -2.203 1.00 0.00 H new HETATM 0 H52 MYR A 1 -5.334 -1.811 -0.195 1.00 0.00 H new HETATM 0 H51 MYR A 1 -6.443 -0.893 0.805 1.00 0.00 H new HETATM 0 H42 MYR A 1 -4.237 0.249 -0.989 1.00 0.00 H new HETATM 0 H41 MYR A 1 -4.273 0.275 0.763 1.00 0.00 H new HETATM 0 H32 MYR A 1 -6.193 1.723 -1.122 1.00 0.00 H new HETATM 0 H31 MYR A 1 -4.996 2.465 -0.079 1.00 0.00 H new HETATM 0 H22 MYR A 1 -6.414 1.034 1.787 1.00 0.00 H new HETATM 0 H21 MYR A 1 -7.683 1.346 0.619 1.00 0.00 H new