USER MOD reduce.3.24.130724 H: found=0, std=0, add=87, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 88 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 NoAdj-H: A 28 LYS HZ1 : A 28 LYS NZ : A 32 GLU CD :(NH2R) USER MOD NoAdj-H: A 28 LYS HZ2 : A 28 LYS NZ : A 32 GLU CD :(NH2R) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= -0.143 (180deg=-0.143) USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=-0.0013) USER MOD Single : A 34 GLN : amide:sc= 0 X(o=0,f=-0.24) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 69 N LYS A 28 10.981 3.281 -1.817 1.00 0.00 N ATOM 70 CA LYS A 28 11.606 1.931 -2.018 1.00 0.00 C ATOM 71 C LYS A 28 11.550 1.265 -0.632 1.00 0.00 C ATOM 72 O LYS A 28 11.351 0.072 -0.482 1.00 0.00 O ATOM 73 CB LYS A 28 13.068 2.133 -2.514 1.00 0.00 C ATOM 74 CG LYS A 28 13.688 0.770 -2.904 1.00 0.00 C ATOM 75 CD LYS A 28 15.060 0.972 -3.604 1.00 0.00 C ATOM 76 CE LYS A 28 16.096 1.599 -2.653 1.00 0.00 C ATOM 77 NZ LYS A 28 16.121 0.754 -1.417 1.00 0.00 N ATOM 0 HA LYS A 28 11.102 1.313 -2.761 1.00 0.00 H new ATOM 0 HB2 LYS A 28 13.080 2.806 -3.371 1.00 0.00 H new ATOM 0 HB3 LYS A 28 13.664 2.603 -1.732 1.00 0.00 H new ATOM 0 HG2 LYS A 28 13.815 0.155 -2.013 1.00 0.00 H new ATOM 0 HG3 LYS A 28 13.011 0.233 -3.568 1.00 0.00 H new ATOM 0 HD2 LYS A 28 15.430 0.012 -3.964 1.00 0.00 H new ATOM 0 HD3 LYS A 28 14.933 1.612 -4.477 1.00 0.00 H new ATOM 0 HE2 LYS A 28 17.080 1.629 -3.120 1.00 0.00 H new ATOM 0 HE3 LYS A 28 15.826 2.627 -2.412 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 16.811 1.144 -0.744 1.00 0.00 H new ATOM 89 N ASN A 29 11.747 2.113 0.343 1.00 0.00 N ATOM 90 CA ASN A 29 11.739 1.756 1.800 1.00 0.00 C ATOM 91 C ASN A 29 11.019 0.467 2.166 1.00 0.00 C ATOM 92 O ASN A 29 11.617 -0.462 2.678 1.00 0.00 O ATOM 93 CB ASN A 29 11.121 2.953 2.558 1.00 0.00 C ATOM 94 CG ASN A 29 12.199 4.027 2.687 1.00 0.00 C ATOM 95 OD1 ASN A 29 13.123 3.862 3.453 1.00 0.00 O ATOM 96 ND2 ASN A 29 12.157 5.123 1.982 1.00 0.00 N ATOM 0 H ASN A 29 11.925 3.104 0.177 1.00 0.00 H new ATOM 0 HA ASN A 29 12.772 1.560 2.086 1.00 0.00 H new ATOM 0 HB2 ASN A 29 10.256 3.341 2.020 1.00 0.00 H new ATOM 0 HB3 ASN A 29 10.770 2.643 3.542 1.00 0.00 H new ATOM 0 HD21 ASN A 29 12.893 5.822 2.081 1.00 0.00 H new ATOM 0 HD22 ASN A 29 11.388 5.282 1.331 1.00 0.00 H new ATOM 103 N LEU A 30 9.746 0.499 1.880 1.00 0.00 N ATOM 104 CA LEU A 30 8.797 -0.632 2.132 1.00 0.00 C ATOM 105 C LEU A 30 9.474 -1.999 2.032 1.00 0.00 C ATOM 106 O LEU A 30 9.279 -2.877 2.850 1.00 0.00 O ATOM 107 CB LEU A 30 7.639 -0.550 1.102 1.00 0.00 C ATOM 108 CG LEU A 30 6.612 0.577 1.438 1.00 0.00 C ATOM 109 CD1 LEU A 30 7.223 1.997 1.444 1.00 0.00 C ATOM 110 CD2 LEU A 30 5.475 0.546 0.397 1.00 0.00 C ATOM 0 H LEU A 30 9.298 1.312 1.457 1.00 0.00 H new ATOM 0 HA LEU A 30 8.422 -0.534 3.151 1.00 0.00 H new ATOM 0 HB2 LEU A 30 8.053 -0.374 0.109 1.00 0.00 H new ATOM 0 HB3 LEU A 30 7.121 -1.509 1.066 1.00 0.00 H new ATOM 0 HG LEU A 30 6.253 0.376 2.447 1.00 0.00 H new ATOM 0 HD11 LEU A 30 6.449 2.725 1.685 1.00 0.00 H new ATOM 0 HD12 LEU A 30 8.015 2.049 2.191 1.00 0.00 H new ATOM 0 HD13 LEU A 30 7.636 2.219 0.460 1.00 0.00 H new ATOM 0 HD21 LEU A 30 4.753 1.330 0.624 1.00 0.00 H new ATOM 0 HD22 LEU A 30 5.888 0.710 -0.598 1.00 0.00 H new ATOM 0 HD23 LEU A 30 4.979 -0.424 0.428 1.00 0.00 H new ATOM 122 N ILE A 31 10.259 -2.097 0.997 1.00 0.00 N ATOM 123 CA ILE A 31 11.003 -3.361 0.728 1.00 0.00 C ATOM 124 C ILE A 31 12.449 -3.218 1.189 1.00 0.00 C ATOM 125 O ILE A 31 13.068 -4.133 1.705 1.00 0.00 O ATOM 126 CB ILE A 31 10.910 -3.657 -0.799 1.00 0.00 C ATOM 127 CG1 ILE A 31 9.426 -3.528 -1.293 1.00 0.00 C ATOM 128 CG2 ILE A 31 11.429 -5.085 -1.094 1.00 0.00 C ATOM 129 CD1 ILE A 31 8.450 -4.404 -0.460 1.00 0.00 C ATOM 0 H ILE A 31 10.419 -1.351 0.320 1.00 0.00 H new ATOM 0 HA ILE A 31 10.570 -4.195 1.280 1.00 0.00 H new ATOM 0 HB ILE A 31 11.525 -2.930 -1.329 1.00 0.00 H new ATOM 0 HG12 ILE A 31 9.115 -2.485 -1.234 1.00 0.00 H new ATOM 0 HG13 ILE A 31 9.368 -3.819 -2.342 1.00 0.00 H new ATOM 0 HG21 ILE A 31 11.360 -5.283 -2.164 1.00 0.00 H new ATOM 0 HG22 ILE A 31 12.468 -5.167 -0.776 1.00 0.00 H new ATOM 0 HG23 ILE A 31 10.824 -5.811 -0.551 1.00 0.00 H new ATOM 0 HD11 ILE A 31 7.436 -4.281 -0.840 1.00 0.00 H new ATOM 0 HD12 ILE A 31 8.743 -5.451 -0.540 1.00 0.00 H new ATOM 0 HD13 ILE A 31 8.486 -4.096 0.585 1.00 0.00 H new ATOM 141 N GLU A 32 12.935 -2.035 0.970 1.00 0.00 N ATOM 142 CA GLU A 32 14.340 -1.678 1.342 1.00 0.00 C ATOM 143 C GLU A 32 14.691 -2.112 2.775 1.00 0.00 C ATOM 144 O GLU A 32 15.795 -2.554 3.010 1.00 0.00 O ATOM 145 CB GLU A 32 14.515 -0.161 1.201 1.00 0.00 C ATOM 146 CG GLU A 32 16.001 0.227 0.921 1.00 0.00 C ATOM 147 CD GLU A 32 15.947 1.259 -0.218 1.00 0.00 C ATOM 148 OE1 GLU A 32 15.733 2.434 0.015 1.00 0.00 O ATOM 0 H GLU A 32 12.409 -1.276 0.538 1.00 0.00 H new ATOM 0 HA GLU A 32 15.016 -2.209 0.672 1.00 0.00 H new ATOM 0 HB2 GLU A 32 13.885 0.204 0.390 1.00 0.00 H new ATOM 0 HB3 GLU A 32 14.177 0.330 2.113 1.00 0.00 H new ATOM 0 HG2 GLU A 32 16.471 0.647 1.810 1.00 0.00 H new ATOM 0 HG3 GLU A 32 16.587 -0.646 0.633 1.00 0.00 H new ATOM 155 N ARG A 33 13.763 -1.969 3.688 1.00 0.00 N ATOM 156 CA ARG A 33 14.034 -2.372 5.120 1.00 0.00 C ATOM 157 C ARG A 33 13.400 -3.754 5.393 1.00 0.00 C ATOM 158 O ARG A 33 13.393 -4.235 6.509 1.00 0.00 O ATOM 159 CB ARG A 33 13.411 -1.337 6.106 1.00 0.00 C ATOM 160 CG ARG A 33 14.099 -1.468 7.514 1.00 0.00 C ATOM 161 CD ARG A 33 13.168 -1.021 8.672 1.00 0.00 C ATOM 162 NE ARG A 33 11.990 -1.960 8.681 1.00 0.00 N ATOM 163 CZ ARG A 33 11.835 -2.948 9.524 1.00 0.00 C ATOM 164 NH1 ARG A 33 12.735 -3.182 10.434 1.00 0.00 N ATOM 165 NH2 ARG A 33 10.759 -3.673 9.409 1.00 0.00 N ATOM 0 H ARG A 33 12.831 -1.593 3.514 1.00 0.00 H new ATOM 0 HA ARG A 33 15.113 -2.411 5.270 1.00 0.00 H new ATOM 0 HB2 ARG A 33 13.542 -0.327 5.719 1.00 0.00 H new ATOM 0 HB3 ARG A 33 12.338 -1.507 6.197 1.00 0.00 H new ATOM 0 HG2 ARG A 33 14.400 -2.503 7.673 1.00 0.00 H new ATOM 0 HG3 ARG A 33 15.007 -0.866 7.529 1.00 0.00 H new ATOM 0 HD2 ARG A 33 13.695 -1.055 9.625 1.00 0.00 H new ATOM 0 HD3 ARG A 33 12.839 0.008 8.527 1.00 0.00 H new ATOM 0 HE ARG A 33 11.263 -1.815 7.981 1.00 0.00 H new ATOM 0 HH11 ARG A 33 13.566 -2.594 10.492 1.00 0.00 H new ATOM 0 HH12 ARG A 33 12.609 -3.954 11.089 1.00 0.00 H new ATOM 0 HH21 ARG A 33 10.076 -3.460 8.682 1.00 0.00 H new ATOM 0 HH22 ARG A 33 10.599 -4.453 10.046 1.00 0.00 H new ATOM 179 N GLN A 34 12.875 -4.342 4.358 1.00 0.00 N ATOM 180 CA GLN A 34 12.218 -5.681 4.432 1.00 0.00 C ATOM 181 C GLN A 34 13.256 -6.771 4.129 1.00 0.00 C ATOM 182 O GLN A 34 13.449 -7.694 4.890 1.00 0.00 O ATOM 183 CB GLN A 34 11.069 -5.678 3.409 1.00 0.00 C ATOM 184 CG GLN A 34 10.088 -6.840 3.644 1.00 0.00 C ATOM 185 CD GLN A 34 8.827 -6.517 2.844 1.00 0.00 C ATOM 186 OE1 GLN A 34 8.726 -6.775 1.664 1.00 0.00 O ATOM 187 NE2 GLN A 34 7.841 -5.935 3.455 1.00 0.00 N ATOM 0 H GLN A 34 12.873 -3.934 3.423 1.00 0.00 H new ATOM 0 HA GLN A 34 11.816 -5.886 5.424 1.00 0.00 H new ATOM 0 HB2 GLN A 34 10.532 -4.732 3.469 1.00 0.00 H new ATOM 0 HB3 GLN A 34 11.480 -5.748 2.402 1.00 0.00 H new ATOM 0 HG2 GLN A 34 10.522 -7.785 3.318 1.00 0.00 H new ATOM 0 HG3 GLN A 34 9.858 -6.944 4.704 1.00 0.00 H new ATOM 0 HE21 GLN A 34 7.916 -5.714 4.448 1.00 0.00 H new ATOM 0 HE22 GLN A 34 6.991 -5.699 2.942 1.00 0.00 H new ATOM 196 N ARG A 35 13.915 -6.625 3.007 1.00 0.00 N ATOM 197 CA ARG A 35 14.950 -7.639 2.618 1.00 0.00 C ATOM 198 C ARG A 35 16.347 -7.113 2.947 1.00 0.00 C ATOM 199 O ARG A 35 17.253 -7.068 2.138 1.00 0.00 O ATOM 200 CB ARG A 35 14.833 -7.920 1.121 1.00 0.00 C ATOM 201 CG ARG A 35 13.458 -8.587 0.812 1.00 0.00 C ATOM 202 CD ARG A 35 13.655 -9.684 -0.250 1.00 0.00 C ATOM 203 NE ARG A 35 14.274 -9.051 -1.462 1.00 0.00 N ATOM 204 CZ ARG A 35 14.180 -9.566 -2.660 1.00 0.00 C ATOM 205 NH1 ARG A 35 13.546 -10.692 -2.828 1.00 0.00 N ATOM 206 NH2 ARG A 35 14.740 -8.931 -3.651 1.00 0.00 N ATOM 0 H ARG A 35 13.785 -5.857 2.348 1.00 0.00 H new ATOM 0 HA ARG A 35 14.787 -8.561 3.176 1.00 0.00 H new ATOM 0 HB2 ARG A 35 14.931 -6.991 0.559 1.00 0.00 H new ATOM 0 HB3 ARG A 35 15.644 -8.574 0.800 1.00 0.00 H new ATOM 0 HG2 ARG A 35 13.036 -9.016 1.721 1.00 0.00 H new ATOM 0 HG3 ARG A 35 12.750 -7.840 0.453 1.00 0.00 H new ATOM 0 HD2 ARG A 35 14.296 -10.477 0.135 1.00 0.00 H new ATOM 0 HD3 ARG A 35 12.700 -10.143 -0.506 1.00 0.00 H new ATOM 0 HE ARG A 35 14.791 -8.180 -1.346 1.00 0.00 H new ATOM 0 HH11 ARG A 35 13.127 -11.166 -2.028 1.00 0.00 H new ATOM 0 HH12 ARG A 35 13.469 -11.100 -3.760 1.00 0.00 H new ATOM 0 HH21 ARG A 35 15.236 -8.056 -3.481 1.00 0.00 H new ATOM 0 HH22 ARG A 35 14.683 -9.309 -4.597 1.00 0.00 H new ATOM 220 N TYR A 36 16.427 -6.731 4.186 1.00 0.00 N ATOM 221 CA TYR A 36 17.680 -6.174 4.772 1.00 0.00 C ATOM 222 C TYR A 36 17.891 -6.831 6.146 1.00 0.00 C ATOM 223 O TYR A 36 17.098 -7.631 6.593 1.00 0.00 O ATOM 224 CB TYR A 36 17.510 -4.642 4.887 1.00 0.00 C ATOM 225 CG TYR A 36 18.753 -4.020 5.545 1.00 0.00 C ATOM 226 CD1 TYR A 36 20.005 -4.186 4.985 1.00 0.00 C ATOM 227 CD2 TYR A 36 18.636 -3.294 6.714 1.00 0.00 C ATOM 228 CE1 TYR A 36 21.119 -3.638 5.586 1.00 0.00 C ATOM 229 CE2 TYR A 36 19.751 -2.746 7.313 1.00 0.00 C ATOM 230 CZ TYR A 36 21.000 -2.915 6.751 1.00 0.00 C ATOM 231 OH TYR A 36 22.118 -2.372 7.343 1.00 0.00 O ATOM 0 H TYR A 36 15.648 -6.783 4.843 1.00 0.00 H new ATOM 0 HA TYR A 36 18.554 -6.379 4.154 1.00 0.00 H new ATOM 0 HB2 TYR A 36 17.358 -4.210 3.898 1.00 0.00 H new ATOM 0 HB3 TYR A 36 16.623 -4.410 5.476 1.00 0.00 H new ATOM 0 HD1 TYR A 36 20.112 -4.749 4.070 1.00 0.00 H new ATOM 0 HD2 TYR A 36 17.664 -3.154 7.163 1.00 0.00 H new ATOM 0 HE1 TYR A 36 22.092 -3.777 5.139 1.00 0.00 H new ATOM 0 HE2 TYR A 36 19.646 -2.181 8.228 1.00 0.00 H new ATOM 0 HH TYR A 36 21.857 -1.892 8.157 1.00 0.00 H new