USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, rem=0, adj=1 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 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 2 3.781 1.578 -1.784 1.00 0.00 N ATOM 2 CA GLY A 2 4.153 0.183 -2.141 1.00 0.00 C ATOM 3 C GLY A 2 3.586 -0.779 -1.096 1.00 0.00 C ATOM 4 O GLY A 2 3.283 -1.918 -1.388 1.00 0.00 O ATOM 0 HA2 GLY A 2 3.766 -0.067 -3.129 1.00 0.00 H new ATOM 0 HA3 GLY A 2 5.238 0.086 -2.190 1.00 0.00 H new ATOM 8 N LYS A 3 3.452 -0.335 0.123 1.00 0.00 N ATOM 9 CA LYS A 3 2.916 -1.234 1.182 1.00 0.00 C ATOM 10 C LYS A 3 1.502 -0.761 1.614 1.00 0.00 C ATOM 11 O LYS A 3 0.901 -1.330 2.457 1.00 0.00 O ATOM 12 CB LYS A 3 3.895 -1.257 2.361 1.00 0.00 C ATOM 13 CG LYS A 3 4.238 0.172 2.782 1.00 0.00 C ATOM 14 CD LYS A 3 5.760 0.344 2.801 1.00 0.00 C ATOM 15 CE LYS A 3 6.373 -0.651 3.789 1.00 0.00 C ATOM 16 NZ LYS A 3 7.431 -1.447 3.104 1.00 0.00 N ATOM 0 H LYS A 3 3.690 0.608 0.431 1.00 0.00 H new ATOM 0 HA LYS A 3 2.816 -2.250 0.800 1.00 0.00 H new ATOM 0 HB2 LYS A 3 3.455 -1.796 3.200 1.00 0.00 H new ATOM 0 HB3 LYS A 3 4.803 -1.790 2.080 1.00 0.00 H new ATOM 0 HG2 LYS A 3 3.789 0.885 2.090 1.00 0.00 H new ATOM 0 HG3 LYS A 3 3.825 0.382 3.769 1.00 0.00 H new ATOM 0 HD2 LYS A 3 6.168 0.180 1.803 1.00 0.00 H new ATOM 0 HD3 LYS A 3 6.018 1.363 3.088 1.00 0.00 H new ATOM 0 HE2 LYS A 3 6.798 -0.119 4.640 1.00 0.00 H new ATOM 0 HE3 LYS A 3 5.601 -1.314 4.180 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 7.847 -2.123 3.776 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 7.013 -1.966 2.306 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 8.172 -0.808 2.752 1.00 0.00 H new ATOM 30 N VAL A 4 1.037 0.261 0.967 1.00 0.00 N ATOM 31 CA VAL A 4 -0.231 0.968 1.039 1.00 0.00 C ATOM 32 C VAL A 4 -1.291 0.075 0.600 1.00 0.00 C ATOM 33 O VAL A 4 -2.185 -0.376 1.282 1.00 0.00 O ATOM 34 CB VAL A 4 0.037 1.907 -0.038 1.00 0.00 C ATOM 35 CG1 VAL A 4 0.315 3.283 0.516 1.00 0.00 C ATOM 36 CG2 VAL A 4 1.220 1.342 -0.589 1.00 0.00 C ATOM 0 H VAL A 4 1.627 0.697 0.258 1.00 0.00 H new ATOM 0 HA VAL A 4 -0.522 1.372 2.009 1.00 0.00 H new ATOM 0 HB VAL A 4 -0.781 2.036 -0.747 1.00 0.00 H new ATOM 0 HG11 VAL A 4 0.513 3.972 -0.305 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -0.551 3.630 1.080 1.00 0.00 H new ATOM 0 HG13 VAL A 4 1.184 3.242 1.173 1.00 0.00 H new ATOM 0 HG21 VAL A 4 1.556 1.949 -1.430 1.00 0.00 H new ATOM 0 HG22 VAL A 4 1.999 1.315 0.173 1.00 0.00 H new ATOM 0 HG23 VAL A 4 1.013 0.328 -0.933 1.00 0.00 H new ATOM 46 N LEU A 5 -0.937 -0.279 -0.554 1.00 0.00 N ATOM 47 CA LEU A 5 -1.473 -1.271 -1.385 1.00 0.00 C ATOM 48 C LEU A 5 -1.720 -2.351 -0.490 1.00 0.00 C ATOM 49 O LEU A 5 -2.539 -3.241 -0.611 1.00 0.00 O ATOM 50 CB LEU A 5 -0.272 -1.526 -2.084 1.00 0.00 C ATOM 51 CG LEU A 5 -0.388 -0.694 -3.267 1.00 0.00 C ATOM 52 CD1 LEU A 5 1.034 -0.601 -3.725 1.00 0.00 C ATOM 53 CD2 LEU A 5 -1.360 -1.474 -4.180 1.00 0.00 C ATOM 0 H LEU A 5 -0.150 0.185 -1.009 1.00 0.00 H new ATOM 0 HA LEU A 5 -2.358 -1.078 -1.992 1.00 0.00 H new ATOM 0 HB2 LEU A 5 0.603 -1.260 -1.490 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -0.174 -2.580 -2.342 1.00 0.00 H new ATOM 0 HG LEU A 5 -0.787 0.317 -3.186 1.00 0.00 H new ATOM 0 HD11 LEU A 5 1.087 0.010 -4.626 1.00 0.00 H new ATOM 0 HD12 LEU A 5 1.640 -0.146 -2.941 1.00 0.00 H new ATOM 0 HD13 LEU A 5 1.412 -1.600 -3.942 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -1.512 -0.921 -5.107 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -0.939 -2.453 -4.407 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -2.316 -1.599 -3.671 1.00 0.00 H new ATOM 65 N SER A 6 -0.929 -2.201 0.445 1.00 0.00 N ATOM 66 CA SER A 6 -0.903 -3.056 1.506 1.00 0.00 C ATOM 67 C SER A 6 -1.016 -2.282 2.822 1.00 0.00 C ATOM 68 O SER A 6 -1.203 -2.850 3.876 1.00 0.00 O ATOM 69 CB SER A 6 0.372 -3.782 1.221 1.00 0.00 C ATOM 70 OG SER A 6 0.436 -5.016 1.926 1.00 0.00 O ATOM 0 H SER A 6 -0.248 -1.444 0.498 1.00 0.00 H new ATOM 0 HA SER A 6 -1.728 -3.758 1.625 1.00 0.00 H new ATOM 0 HB2 SER A 6 0.455 -3.968 0.150 1.00 0.00 H new ATOM 0 HB3 SER A 6 1.219 -3.156 1.502 1.00 0.00 H new ATOM 0 HG SER A 6 1.280 -5.468 1.718 1.00 0.00 H new ATOM 76 N LYS A 7 -0.889 -0.975 2.746 1.00 0.00 N ATOM 77 CA LYS A 7 -1.009 -0.135 3.923 1.00 0.00 C ATOM 78 C LYS A 7 -2.305 0.602 3.823 1.00 0.00 C ATOM 79 O LYS A 7 -3.157 0.425 4.672 1.00 0.00 O ATOM 80 CB LYS A 7 0.233 0.731 4.254 1.00 0.00 C ATOM 81 CG LYS A 7 1.429 -0.163 4.677 1.00 0.00 C ATOM 82 CD LYS A 7 1.017 -1.264 5.656 1.00 0.00 C ATOM 83 CE LYS A 7 0.363 -0.641 6.897 1.00 0.00 C ATOM 84 NZ LYS A 7 0.221 -1.677 7.957 1.00 0.00 N ATOM 0 H LYS A 7 -0.702 -0.468 1.881 1.00 0.00 H new ATOM 0 HA LYS A 7 -1.031 -0.767 4.811 1.00 0.00 H new ATOM 0 HB2 LYS A 7 0.508 1.328 3.384 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -0.007 1.429 5.056 1.00 0.00 H new ATOM 0 HG2 LYS A 7 1.872 -0.616 3.790 1.00 0.00 H new ATOM 0 HG3 LYS A 7 2.199 0.458 5.136 1.00 0.00 H new ATOM 0 HD2 LYS A 7 0.321 -1.950 5.173 1.00 0.00 H new ATOM 0 HD3 LYS A 7 1.890 -1.848 5.948 1.00 0.00 H new ATOM 0 HE2 LYS A 7 0.969 0.188 7.263 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -0.614 -0.232 6.640 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -0.222 -1.255 8.798 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -0.374 -2.454 7.605 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 1.160 -2.047 8.209 1.00 0.00 H new ATOM 98 N ILE A 8 -2.595 1.290 2.775 1.00 0.00 N ATOM 99 CA ILE A 8 -3.834 1.776 2.676 1.00 0.00 C ATOM 100 C ILE A 8 -4.605 0.546 2.371 1.00 0.00 C ATOM 101 O ILE A 8 -5.387 -0.025 3.124 1.00 0.00 O ATOM 102 CB ILE A 8 -3.701 2.756 1.487 1.00 0.00 C ATOM 103 CG1 ILE A 8 -4.464 2.391 0.312 1.00 0.00 C ATOM 104 CG2 ILE A 8 -2.332 3.021 1.050 1.00 0.00 C ATOM 105 CD1 ILE A 8 -5.536 1.609 0.883 1.00 0.00 C ATOM 0 H ILE A 8 -1.963 1.503 2.003 1.00 0.00 H new ATOM 0 HA ILE A 8 -4.295 2.298 3.515 1.00 0.00 H new ATOM 0 HB ILE A 8 -4.118 3.662 1.927 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -4.836 3.266 -0.221 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -3.871 1.814 -0.397 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -2.346 3.719 0.213 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -1.764 3.454 1.874 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -1.863 2.088 0.737 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -6.198 1.265 0.089 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -5.120 0.748 1.407 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -6.100 2.223 1.585 1.00 0.00 H new ATOM 117 N PHE A 9 -4.321 0.224 1.189 1.00 0.00 N ATOM 118 CA PHE A 9 -4.893 -0.924 0.453 1.00 0.00 C ATOM 119 C PHE A 9 -4.750 -2.062 1.424 1.00 0.00 C ATOM 120 O PHE A 9 -5.474 -3.038 1.412 1.00 0.00 O ATOM 121 CB PHE A 9 -3.977 -0.986 -0.703 1.00 0.00 C ATOM 122 CG PHE A 9 -4.136 0.091 -1.756 1.00 0.00 C ATOM 123 CD1 PHE A 9 -5.232 0.184 -2.581 1.00 0.00 C ATOM 124 CD2 PHE A 9 -3.075 0.994 -1.916 1.00 0.00 C ATOM 125 CE1 PHE A 9 -5.254 1.196 -3.541 1.00 0.00 C ATOM 126 CE2 PHE A 9 -3.092 1.982 -2.833 1.00 0.00 C ATOM 127 CZ PHE A 9 -4.183 2.102 -3.659 1.00 0.00 C ATOM 0 H PHE A 9 -3.650 0.752 0.631 1.00 0.00 H new ATOM 0 HA PHE A 9 -5.929 -0.902 0.114 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -2.954 -0.947 -0.329 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -4.104 -1.955 -1.186 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -6.055 -0.509 -2.488 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -2.209 0.894 -1.279 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -6.103 1.286 -4.202 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -2.262 2.668 -2.917 1.00 0.00 H new ATOM 0 HZ PHE A 9 -4.219 2.890 -4.397 1.00 0.00 H new ATOM 137 N GLY A 10 -3.826 -1.874 2.327 1.00 0.00 N ATOM 138 CA GLY A 10 -3.618 -2.877 3.402 1.00 0.00 C ATOM 139 C GLY A 10 -4.959 -3.381 3.922 1.00 0.00 C ATOM 140 O GLY A 10 -5.590 -2.740 4.738 1.00 0.00 O ATOM 0 H GLY A 10 -3.206 -1.065 2.364 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -3.031 -3.712 3.021 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -3.048 -2.433 4.218 1.00 0.00 H new ATOM 144 N ASN A 11 -5.386 -4.542 3.510 1.00 0.00 N ATOM 145 CA ASN A 11 -6.662 -5.076 4.056 1.00 0.00 C ATOM 146 C ASN A 11 -6.408 -5.403 5.528 1.00 0.00 C ATOM 147 O ASN A 11 -6.918 -6.362 6.064 1.00 0.00 O ATOM 148 CB ASN A 11 -7.066 -6.345 3.301 1.00 0.00 C ATOM 149 CG ASN A 11 -8.483 -6.179 2.748 1.00 0.00 C ATOM 150 OD1 ASN A 11 -9.437 -6.646 3.338 1.00 0.00 O ATOM 151 ND2 ASN A 11 -8.662 -5.528 1.631 1.00 0.00 N ATOM 0 H ASN A 11 -4.914 -5.136 2.829 1.00 0.00 H new ATOM 0 HA ASN A 11 -7.468 -4.351 3.947 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -6.366 -6.535 2.487 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -7.022 -7.207 3.967 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -9.602 -5.411 1.254 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -7.861 -5.136 1.135 1.00 0.00 H new TER 158 ASN A 11 HETATM 159 C1 MYR A 1 4.118 2.566 -2.563 1.00 0.00 C HETATM 160 O1 MYR A 1 4.734 2.389 -3.595 1.00 0.00 O HETATM 161 C2 MYR A 1 3.010 3.609 -2.448 1.00 0.00 C HETATM 162 C3 MYR A 1 1.913 3.294 -3.470 1.00 0.00 C HETATM 163 C4 MYR A 1 0.527 3.622 -2.899 1.00 0.00 C HETATM 164 C5 MYR A 1 -0.166 4.649 -3.797 1.00 0.00 C HETATM 165 C6 MYR A 1 0.498 6.016 -3.617 1.00 0.00 C HETATM 166 C7 MYR A 1 -0.209 6.784 -2.500 1.00 0.00 C HETATM 167 C8 MYR A 1 0.299 8.224 -2.476 1.00 0.00 C HETATM 168 C9 MYR A 1 0.482 8.674 -1.028 1.00 0.00 C HETATM 169 C10 MYR A 1 0.740 10.181 -0.992 1.00 0.00 C HETATM 170 C11 MYR A 1 2.227 10.437 -0.729 1.00 0.00 C HETATM 171 C12 MYR A 1 2.572 11.890 -1.075 1.00 0.00 C HETATM 172 C13 MYR A 1 2.393 12.770 0.165 1.00 0.00 C HETATM 173 C14 MYR A 1 0.902 12.957 0.456 1.00 0.00 C HETATM 0 H143 MYR A 1 0.422 13.435 -0.398 1.00 0.00 H new HETATM 0 H142 MYR A 1 0.441 11.985 0.634 1.00 0.00 H new HETATM 0 H141 MYR A 1 0.779 13.584 1.339 1.00 0.00 H new HETATM 0 H132 MYR A 1 2.886 12.311 1.022 1.00 0.00 H new HETATM 0 H131 MYR A 1 2.866 13.739 0.006 1.00 0.00 H new HETATM 0 H122 MYR A 1 3.599 11.955 -1.434 1.00 0.00 H new HETATM 0 H121 MYR A 1 1.930 12.245 -1.881 1.00 0.00 H new HETATM 0 H112 MYR A 1 2.461 10.237 0.317 1.00 0.00 H new HETATM 0 H111 MYR A 1 2.834 9.757 -1.327 1.00 0.00 H new HETATM 0 H102 MYR A 1 0.443 10.634 -1.938 1.00 0.00 H new HETATM 0 H101 MYR A 1 0.136 10.646 -0.213 1.00 0.00 H new HETATM 0 H92 MYR A 1 -0.407 8.432 -0.446 1.00 0.00 H new HETATM 0 H91 MYR A 1 1.316 8.140 -0.573 1.00 0.00 H new HETATM 0 H82 MYR A 1 1.245 8.297 -3.013 1.00 0.00 H new HETATM 0 H81 MYR A 1 -0.408 8.879 -2.985 1.00 0.00 H new HETATM 0 H72 MYR A 1 -1.287 6.769 -2.659 1.00 0.00 H new HETATM 0 H71 MYR A 1 -0.022 6.305 -1.539 1.00 0.00 H new HETATM 0 H62 MYR A 1 1.553 5.890 -3.375 1.00 0.00 H new HETATM 0 H61 MYR A 1 0.450 6.581 -4.548 1.00 0.00 H new HETATM 0 H52 MYR A 1 -0.103 4.337 -4.840 1.00 0.00 H new HETATM 0 H51 MYR A 1 -1.225 4.711 -3.546 1.00 0.00 H new HETATM 0 H42 MYR A 1 -0.075 2.716 -2.834 1.00 0.00 H new HETATM 0 H41 MYR A 1 0.623 4.014 -1.887 1.00 0.00 H new HETATM 0 H32 MYR A 1 2.082 3.869 -4.380 1.00 0.00 H new HETATM 0 H31 MYR A 1 1.958 2.240 -3.746 1.00 0.00 H new HETATM 0 H22 MYR A 1 2.596 3.607 -1.440 1.00 0.00 H new HETATM 0 H21 MYR A 1 3.413 4.606 -2.625 1.00 0.00 H new