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 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ -168:sc= -1.38! (180deg=-2.1!) USER MOD Single : A 11 ASN : amide:sc= -0.16 X(o=-0.16,f=-0.001) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 2 3.726 0.286 -2.740 1.00 0.00 N ATOM 2 CA GLY A 2 3.689 -1.156 -2.327 1.00 0.00 C ATOM 3 C GLY A 2 3.509 -1.300 -0.807 1.00 0.00 C ATOM 4 O GLY A 2 3.445 -2.395 -0.285 1.00 0.00 O ATOM 0 HA2 GLY A 2 2.872 -1.662 -2.841 1.00 0.00 H new ATOM 0 HA3 GLY A 2 4.612 -1.648 -2.634 1.00 0.00 H new ATOM 8 N LYS A 3 3.459 -0.213 -0.088 1.00 0.00 N ATOM 9 CA LYS A 3 3.323 -0.299 1.403 1.00 0.00 C ATOM 10 C LYS A 3 1.927 0.192 1.862 1.00 0.00 C ATOM 11 O LYS A 3 1.672 0.334 2.988 1.00 0.00 O ATOM 12 CB LYS A 3 4.399 0.584 2.041 1.00 0.00 C ATOM 13 CG LYS A 3 5.768 -0.066 1.826 1.00 0.00 C ATOM 14 CD LYS A 3 6.874 0.906 2.243 1.00 0.00 C ATOM 15 CE LYS A 3 7.016 0.915 3.769 1.00 0.00 C ATOM 16 NZ LYS A 3 8.457 0.788 4.127 1.00 0.00 N ATOM 0 H LYS A 3 3.506 0.734 -0.464 1.00 0.00 H new ATOM 0 HA LYS A 3 3.441 -1.338 1.710 1.00 0.00 H new ATOM 0 HB2 LYS A 3 4.381 1.580 1.597 1.00 0.00 H new ATOM 0 HB3 LYS A 3 4.203 0.706 3.106 1.00 0.00 H new ATOM 0 HG2 LYS A 3 5.840 -0.985 2.408 1.00 0.00 H new ATOM 0 HG3 LYS A 3 5.889 -0.342 0.779 1.00 0.00 H new ATOM 0 HD2 LYS A 3 7.818 0.614 1.783 1.00 0.00 H new ATOM 0 HD3 LYS A 3 6.642 1.909 1.885 1.00 0.00 H new ATOM 0 HE2 LYS A 3 6.607 1.838 4.179 1.00 0.00 H new ATOM 0 HE3 LYS A 3 6.447 0.093 4.204 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 8.559 0.794 5.162 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 8.832 -0.104 3.747 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 8.987 1.586 3.722 1.00 0.00 H new ATOM 30 N VAL A 4 1.090 0.521 0.964 1.00 0.00 N ATOM 31 CA VAL A 4 -0.205 1.107 1.168 1.00 0.00 C ATOM 32 C VAL A 4 -1.257 0.150 0.825 1.00 0.00 C ATOM 33 O VAL A 4 -2.045 -0.395 1.568 1.00 0.00 O ATOM 34 CB VAL A 4 -0.203 2.041 0.087 1.00 0.00 C ATOM 35 CG1 VAL A 4 -0.062 3.396 0.556 1.00 0.00 C ATOM 36 CG2 VAL A 4 0.933 1.653 -0.607 1.00 0.00 C ATOM 0 H VAL A 4 1.294 0.383 -0.026 1.00 0.00 H new ATOM 0 HA VAL A 4 -0.370 1.472 2.182 1.00 0.00 H new ATOM 0 HB VAL A 4 -1.123 2.034 -0.497 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -0.065 4.078 -0.295 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -0.892 3.640 1.219 1.00 0.00 H new ATOM 0 HG13 VAL A 4 0.878 3.497 1.099 1.00 0.00 H new ATOM 0 HG21 VAL A 4 1.063 2.294 -1.479 1.00 0.00 H new ATOM 0 HG22 VAL A 4 1.804 1.742 0.042 1.00 0.00 H new ATOM 0 HG23 VAL A 4 0.826 0.618 -0.931 1.00 0.00 H new ATOM 46 N LEU A 5 -1.028 -0.134 -0.388 1.00 0.00 N ATOM 47 CA LEU A 5 -1.608 -1.089 -1.142 1.00 0.00 C ATOM 48 C LEU A 5 -1.649 -2.191 -0.200 1.00 0.00 C ATOM 49 O LEU A 5 -2.334 -3.196 -0.227 1.00 0.00 O ATOM 50 CB LEU A 5 -0.489 -1.300 -1.952 1.00 0.00 C ATOM 51 CG LEU A 5 -0.469 -0.147 -2.859 1.00 0.00 C ATOM 52 CD1 LEU A 5 0.966 0.005 -3.249 1.00 0.00 C ATOM 53 CD2 LEU A 5 -1.446 -0.529 -3.970 1.00 0.00 C ATOM 0 H LEU A 5 -0.330 0.386 -0.920 1.00 0.00 H new ATOM 0 HA LEU A 5 -2.563 -0.928 -1.642 1.00 0.00 H new ATOM 0 HB2 LEU A 5 0.425 -1.355 -1.360 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -0.569 -2.237 -2.503 1.00 0.00 H new ATOM 0 HG LEU A 5 -0.787 0.822 -2.475 1.00 0.00 H new ATOM 0 HD11 LEU A 5 1.070 0.849 -3.930 1.00 0.00 H new ATOM 0 HD12 LEU A 5 1.569 0.181 -2.358 1.00 0.00 H new ATOM 0 HD13 LEU A 5 1.307 -0.905 -3.744 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -1.499 0.277 -4.701 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -1.102 -1.441 -4.459 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -2.435 -0.697 -3.543 1.00 0.00 H new ATOM 65 N SER A 6 -0.749 -1.855 0.644 1.00 0.00 N ATOM 66 CA SER A 6 -0.346 -2.573 1.746 1.00 0.00 C ATOM 67 C SER A 6 -0.650 -1.819 2.997 1.00 0.00 C ATOM 68 O SER A 6 -1.135 -2.392 3.952 1.00 0.00 O ATOM 69 CB SER A 6 1.112 -2.728 1.460 1.00 0.00 C ATOM 70 OG SER A 6 1.593 -3.980 1.934 1.00 0.00 O ATOM 0 H SER A 6 -0.237 -0.978 0.552 1.00 0.00 H new ATOM 0 HA SER A 6 -0.843 -3.530 1.906 1.00 0.00 H new ATOM 0 HB2 SER A 6 1.286 -2.650 0.387 1.00 0.00 H new ATOM 0 HB3 SER A 6 1.667 -1.918 1.933 1.00 0.00 H new ATOM 0 HG SER A 6 2.549 -4.060 1.734 1.00 0.00 H new ATOM 76 N LYS A 7 -0.399 -0.543 3.038 1.00 0.00 N ATOM 77 CA LYS A 7 -0.722 0.143 4.278 1.00 0.00 C ATOM 78 C LYS A 7 -2.151 0.691 4.256 1.00 0.00 C ATOM 79 O LYS A 7 -2.707 1.021 5.285 1.00 0.00 O ATOM 80 CB LYS A 7 0.291 1.249 4.690 1.00 0.00 C ATOM 81 CG LYS A 7 1.622 0.644 5.237 1.00 0.00 C ATOM 82 CD LYS A 7 1.396 -0.630 6.045 1.00 0.00 C ATOM 83 CE LYS A 7 2.625 -0.879 6.920 1.00 0.00 C ATOM 84 NZ LYS A 7 3.747 -0.011 6.459 1.00 0.00 N ATOM 0 H LYS A 7 0.001 0.023 2.289 1.00 0.00 H new ATOM 0 HA LYS A 7 -0.645 -0.622 5.050 1.00 0.00 H new ATOM 0 HB2 LYS A 7 0.507 1.883 3.830 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -0.158 1.887 5.451 1.00 0.00 H new ATOM 0 HG2 LYS A 7 2.289 0.428 4.402 1.00 0.00 H new ATOM 0 HG3 LYS A 7 2.123 1.383 5.862 1.00 0.00 H new ATOM 0 HD2 LYS A 7 0.505 -0.532 6.664 1.00 0.00 H new ATOM 0 HD3 LYS A 7 1.229 -1.476 5.378 1.00 0.00 H new ATOM 0 HE2 LYS A 7 2.391 -0.666 7.963 1.00 0.00 H new ATOM 0 HE3 LYS A 7 2.917 -1.928 6.866 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 4.632 -0.318 6.911 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 3.842 -0.085 5.426 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 3.551 0.977 6.719 1.00 0.00 H new ATOM 98 N ILE A 8 -2.710 0.922 3.094 1.00 0.00 N ATOM 99 CA ILE A 8 -3.973 1.564 2.993 1.00 0.00 C ATOM 100 C ILE A 8 -5.013 0.609 2.501 1.00 0.00 C ATOM 101 O ILE A 8 -6.023 0.262 3.081 1.00 0.00 O ATOM 102 CB ILE A 8 -3.744 2.517 1.897 1.00 0.00 C ATOM 103 CG1 ILE A 8 -3.021 3.687 2.378 1.00 0.00 C ATOM 104 CG2 ILE A 8 -4.899 2.780 1.055 1.00 0.00 C ATOM 105 CD1 ILE A 8 -1.837 3.033 2.962 1.00 0.00 C ATOM 0 H ILE A 8 -2.293 0.666 2.199 1.00 0.00 H new ATOM 0 HA ILE A 8 -4.304 1.983 3.943 1.00 0.00 H new ATOM 0 HB ILE A 8 -3.085 2.030 1.178 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -2.762 4.377 1.574 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -3.590 4.255 3.115 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -4.628 3.494 0.278 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -5.232 1.850 0.593 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -5.705 3.193 1.662 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -1.172 3.789 3.379 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -2.151 2.351 3.752 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -1.311 2.475 2.188 1.00 0.00 H new ATOM 117 N PHE A 9 -4.632 0.256 1.343 1.00 0.00 N ATOM 118 CA PHE A 9 -5.244 -0.616 0.413 1.00 0.00 C ATOM 119 C PHE A 9 -5.163 -1.995 0.999 1.00 0.00 C ATOM 120 O PHE A 9 -6.079 -2.791 0.936 1.00 0.00 O ATOM 121 CB PHE A 9 -4.201 -0.534 -0.671 1.00 0.00 C ATOM 122 CG PHE A 9 -3.892 0.881 -1.189 1.00 0.00 C ATOM 123 CD1 PHE A 9 -3.040 1.727 -0.505 1.00 0.00 C ATOM 124 CD2 PHE A 9 -4.458 1.341 -2.340 1.00 0.00 C ATOM 125 CE1 PHE A 9 -2.777 3.008 -0.947 1.00 0.00 C ATOM 126 CE2 PHE A 9 -4.182 2.613 -2.799 1.00 0.00 C ATOM 127 CZ PHE A 9 -3.349 3.460 -2.105 1.00 0.00 C ATOM 0 H PHE A 9 -3.758 0.622 0.966 1.00 0.00 H new ATOM 0 HA PHE A 9 -6.273 -0.400 0.126 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -3.277 -0.974 -0.296 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -4.527 -1.146 -1.512 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -2.567 1.376 0.400 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -5.129 0.704 -2.898 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -2.121 3.652 -0.380 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -4.629 2.951 -3.722 1.00 0.00 H new ATOM 0 HZ PHE A 9 -3.151 4.459 -2.466 1.00 0.00 H new ATOM 137 N GLY A 10 -4.006 -2.285 1.548 1.00 0.00 N ATOM 138 CA GLY A 10 -3.807 -3.651 2.121 1.00 0.00 C ATOM 139 C GLY A 10 -4.194 -3.697 3.595 1.00 0.00 C ATOM 140 O GLY A 10 -3.504 -4.285 4.404 1.00 0.00 O ATOM 0 H GLY A 10 -3.210 -1.651 1.623 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -4.405 -4.372 1.563 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -2.764 -3.947 2.008 1.00 0.00 H new ATOM 144 N ASN A 11 -5.300 -3.120 3.958 1.00 0.00 N ATOM 145 CA ASN A 11 -5.710 -3.191 5.384 1.00 0.00 C ATOM 146 C ASN A 11 -4.508 -2.886 6.280 1.00 0.00 C ATOM 147 O ASN A 11 -4.164 -1.743 6.494 1.00 0.00 O ATOM 148 CB ASN A 11 -6.177 -4.614 5.658 1.00 0.00 C ATOM 149 CG ASN A 11 -7.582 -4.818 5.087 1.00 0.00 C ATOM 150 OD1 ASN A 11 -7.812 -5.736 4.324 1.00 0.00 O ATOM 151 ND2 ASN A 11 -8.535 -3.995 5.425 1.00 0.00 N ATOM 0 H ASN A 11 -5.931 -2.609 3.340 1.00 0.00 H new ATOM 0 HA ASN A 11 -6.502 -2.470 5.588 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -5.485 -5.326 5.209 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -6.179 -4.805 6.731 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -9.475 -4.121 5.049 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -8.341 -3.225 6.065 1.00 0.00 H new TER 158 ASN A 11 HETATM 159 C1 MYR A 1 4.534 1.114 -2.161 1.00 0.00 C HETATM 160 O1 MYR A 1 5.293 0.825 -1.259 1.00 0.00 O HETATM 161 C2 MYR A 1 4.025 2.520 -2.458 1.00 0.00 C HETATM 162 C3 MYR A 1 4.438 3.475 -1.340 1.00 0.00 C HETATM 163 C4 MYR A 1 3.217 3.630 -0.443 1.00 0.00 C HETATM 164 C5 MYR A 1 2.142 4.566 -1.066 1.00 0.00 C HETATM 165 C6 MYR A 1 2.791 5.775 -1.744 1.00 0.00 C HETATM 166 C7 MYR A 1 1.757 6.893 -1.851 1.00 0.00 C HETATM 167 C8 MYR A 1 2.014 7.929 -0.755 1.00 0.00 C HETATM 168 C9 MYR A 1 2.992 8.980 -1.284 1.00 0.00 C HETATM 169 C10 MYR A 1 2.233 9.960 -2.182 1.00 0.00 C HETATM 170 C11 MYR A 1 3.107 10.362 -3.368 1.00 0.00 C HETATM 171 C12 MYR A 1 4.431 10.933 -2.862 1.00 0.00 C HETATM 172 C13 MYR A 1 4.997 11.901 -3.904 1.00 0.00 C HETATM 173 C14 MYR A 1 4.824 11.307 -5.303 1.00 0.00 C HETATM 0 H143 MYR A 1 5.356 10.358 -5.364 1.00 0.00 H new HETATM 0 H142 MYR A 1 3.765 11.142 -5.500 1.00 0.00 H new HETATM 0 H141 MYR A 1 5.227 11.997 -6.044 1.00 0.00 H new HETATM 0 H132 MYR A 1 4.485 12.861 -3.840 1.00 0.00 H new HETATM 0 H131 MYR A 1 6.052 12.089 -3.705 1.00 0.00 H new HETATM 0 H122 MYR A 1 4.279 11.449 -1.914 1.00 0.00 H new HETATM 0 H121 MYR A 1 5.140 10.127 -2.675 1.00 0.00 H new HETATM 0 H112 MYR A 1 3.293 9.497 -4.005 1.00 0.00 H new HETATM 0 H111 MYR A 1 2.590 11.102 -3.979 1.00 0.00 H new HETATM 0 H102 MYR A 1 1.311 9.501 -2.538 1.00 0.00 H new HETATM 0 H101 MYR A 1 1.949 10.845 -1.612 1.00 0.00 H new HETATM 0 H92 MYR A 1 3.457 9.512 -0.455 1.00 0.00 H new HETATM 0 H91 MYR A 1 3.794 8.500 -1.844 1.00 0.00 H new HETATM 0 H82 MYR A 1 1.078 8.402 -0.457 1.00 0.00 H new HETATM 0 H81 MYR A 1 2.424 7.446 0.132 1.00 0.00 H new HETATM 0 H72 MYR A 1 1.814 7.364 -2.832 1.00 0.00 H new HETATM 0 H71 MYR A 1 0.751 6.484 -1.752 1.00 0.00 H new HETATM 0 H62 MYR A 1 3.653 6.112 -1.169 1.00 0.00 H new HETATM 0 H61 MYR A 1 3.155 5.502 -2.734 1.00 0.00 H new HETATM 0 H52 MYR A 1 1.550 4.011 -1.794 1.00 0.00 H new HETATM 0 H51 MYR A 1 1.456 4.905 -0.289 1.00 0.00 H new HETATM 0 H42 MYR A 1 2.778 2.650 -0.257 1.00 0.00 H new HETATM 0 H41 MYR A 1 3.527 4.029 0.523 1.00 0.00 H new HETATM 0 H32 MYR A 1 5.284 3.077 -0.780 1.00 0.00 H new HETATM 0 H31 MYR A 1 4.748 4.438 -1.745 1.00 0.00 H new HETATM 0 H22 MYR A 1 4.427 2.867 -3.410 1.00 0.00 H new HETATM 0 H21 MYR A 1 2.939 2.509 -2.555 1.00 0.00 H new