USER MOD reduce.3.24.130724 H: found=0, std=0, add=87, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 88 hydrogens (9 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 12 HYP H : A 12 HYP N : A 11 HIS C :(H bumps) USER MOD Single : A 1 ASN : amide:sc= 1.38 K(o=1.4,f=-3.6!) USER MOD Single : A 1 ASN N :NH3+ -131:sc= 1.01 (180deg=0.1) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0541) USER MOD Single : A 11 HIS : no HD1:sc= -0.014 X(o=-0.014,f=-0.38) USER MOD Single : A 12 HYP OD1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 -8.093 7.599 1.953 1.00 0.00 N ATOM 2 CA ASN A 1 -7.015 7.090 2.838 1.00 0.00 C ATOM 3 C ASN A 1 -5.658 7.530 2.315 1.00 0.00 C ATOM 4 O ASN A 1 -5.485 7.693 1.113 1.00 0.00 O ATOM 5 CB ASN A 1 -7.099 5.558 2.901 1.00 0.00 C ATOM 6 CG ASN A 1 -7.151 4.921 1.524 1.00 0.00 C ATOM 7 OD1 ASN A 1 -8.048 5.215 0.735 1.00 0.00 O ATOM 8 ND2 ASN A 1 -6.205 4.047 1.231 1.00 0.00 N ATOM 0 H1 ASN A 1 -8.829 8.055 2.529 1.00 0.00 H new ATOM 0 H2 ASN A 1 -7.697 8.291 1.286 1.00 0.00 H new ATOM 0 H3 ASN A 1 -8.510 6.807 1.423 1.00 0.00 H new ATOM 0 HA ASN A 1 -7.140 7.497 3.841 1.00 0.00 H new ATOM 0 HB2 ASN A 1 -6.236 5.172 3.444 1.00 0.00 H new ATOM 0 HB3 ASN A 1 -7.986 5.269 3.465 1.00 0.00 H new ATOM 0 HD21 ASN A 1 -6.200 3.587 0.321 1.00 0.00 H new ATOM 0 HD22 ASN A 1 -5.479 3.832 1.915 1.00 0.00 H new ATOM 17 N GLY A 2 -4.710 7.740 3.222 1.00 0.00 N ATOM 18 CA GLY A 2 -3.382 8.171 2.819 1.00 0.00 C ATOM 19 C GLY A 2 -2.540 7.020 2.311 1.00 0.00 C ATOM 20 O GLY A 2 -1.836 7.143 1.311 1.00 0.00 O ATOM 0 H GLY A 2 -4.836 7.620 4.227 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -3.468 8.928 2.040 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -2.881 8.640 3.666 1.00 0.00 H new ATOM 24 N VAL A 3 -2.618 5.896 3.007 1.00 0.00 N ATOM 25 CA VAL A 3 -1.868 4.710 2.631 1.00 0.00 C ATOM 26 C VAL A 3 -2.788 3.681 1.983 1.00 0.00 C ATOM 27 O VAL A 3 -3.829 3.329 2.540 1.00 0.00 O ATOM 28 CB VAL A 3 -1.170 4.076 3.854 1.00 0.00 C ATOM 29 CG1 VAL A 3 -0.356 2.856 3.446 1.00 0.00 C ATOM 30 CG2 VAL A 3 -0.285 5.096 4.557 1.00 0.00 C ATOM 0 H VAL A 3 -3.197 5.781 3.839 1.00 0.00 H new ATOM 0 HA VAL A 3 -1.105 5.017 1.916 1.00 0.00 H new ATOM 0 HB VAL A 3 -1.943 3.751 4.550 1.00 0.00 H new ATOM 0 HG11 VAL A 3 0.125 2.429 4.326 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -1.015 2.113 2.996 1.00 0.00 H new ATOM 0 HG13 VAL A 3 0.405 3.151 2.724 1.00 0.00 H new ATOM 0 HG21 VAL A 3 0.197 4.629 5.416 1.00 0.00 H new ATOM 0 HG22 VAL A 3 0.476 5.456 3.865 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -0.894 5.935 4.895 1.00 0.00 H new ATOM 40 N CYS A 4 -2.396 3.204 0.813 1.00 0.00 N ATOM 41 CA CYS A 4 -3.168 2.211 0.084 1.00 0.00 C ATOM 42 C CYS A 4 -2.435 0.873 0.095 1.00 0.00 C ATOM 43 O CYS A 4 -1.279 0.781 -0.331 1.00 0.00 O ATOM 44 CB CYS A 4 -3.409 2.666 -1.362 1.00 0.00 C ATOM 45 SG CYS A 4 -4.672 3.970 -1.552 1.00 0.00 S ATOM 0 H CYS A 4 -1.538 3.493 0.343 1.00 0.00 H new ATOM 0 HA CYS A 4 -4.135 2.095 0.574 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -2.468 3.028 -1.776 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -3.707 1.802 -1.955 1.00 0.00 H new ATOM 50 N CYS A 5 -3.100 -0.162 0.578 1.00 0.00 N ATOM 51 CA CYS A 5 -2.502 -1.485 0.633 1.00 0.00 C ATOM 52 C CYS A 5 -2.965 -2.316 -0.558 1.00 0.00 C ATOM 53 O CYS A 5 -4.163 -2.476 -0.783 1.00 0.00 O ATOM 54 CB CYS A 5 -2.861 -2.178 1.949 1.00 0.00 C ATOM 55 SG CYS A 5 -2.378 -1.234 3.435 1.00 0.00 S ATOM 0 H CYS A 5 -4.053 -0.112 0.937 1.00 0.00 H new ATOM 0 HA CYS A 5 -1.418 -1.385 0.586 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.937 -2.353 1.975 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.378 -3.155 1.978 1.00 0.00 H new ATOM 60 N GLY A 6 -2.011 -2.825 -1.324 1.00 0.00 N ATOM 61 CA GLY A 6 -2.338 -3.623 -2.490 1.00 0.00 C ATOM 62 C GLY A 6 -2.274 -5.109 -2.206 1.00 0.00 C ATOM 63 O GLY A 6 -2.869 -5.591 -1.243 1.00 0.00 O ATOM 0 H GLY A 6 -1.012 -2.699 -1.159 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -3.339 -3.364 -2.836 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -1.649 -3.380 -3.299 1.00 0.00 H new ATOM 67 N TYR A 7 -1.535 -5.830 -3.042 1.00 0.00 N ATOM 68 CA TYR A 7 -1.365 -7.270 -2.897 1.00 0.00 C ATOM 69 C TYR A 7 -0.415 -7.573 -1.741 1.00 0.00 C ATOM 70 O TYR A 7 0.693 -8.069 -1.939 1.00 0.00 O ATOM 71 CB TYR A 7 -0.842 -7.880 -4.203 1.00 0.00 C ATOM 72 CG TYR A 7 -0.798 -9.396 -4.199 1.00 0.00 C ATOM 73 CD1 TYR A 7 -1.884 -10.140 -3.754 1.00 0.00 C ATOM 74 CD2 TYR A 7 0.329 -10.078 -4.638 1.00 0.00 C ATOM 75 CE1 TYR A 7 -1.847 -11.521 -3.748 1.00 0.00 C ATOM 76 CE2 TYR A 7 0.374 -11.459 -4.634 1.00 0.00 C ATOM 77 CZ TYR A 7 -0.716 -12.176 -4.188 1.00 0.00 C ATOM 78 OH TYR A 7 -0.674 -13.551 -4.182 1.00 0.00 O ATOM 0 H TYR A 7 -1.037 -5.432 -3.839 1.00 0.00 H new ATOM 0 HA TYR A 7 -2.333 -7.718 -2.675 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -1.474 -7.547 -5.027 1.00 0.00 H new ATOM 0 HB3 TYR A 7 0.161 -7.498 -4.395 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -2.771 -9.631 -3.407 1.00 0.00 H new ATOM 0 HD2 TYR A 7 1.185 -9.520 -4.988 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -2.700 -12.085 -3.400 1.00 0.00 H new ATOM 0 HE2 TYR A 7 1.258 -11.974 -4.978 1.00 0.00 H new ATOM 0 HH TYR A 7 0.193 -13.853 -4.524 1.00 0.00 H new ATOM 88 N LYS A 8 -0.870 -7.237 -0.541 1.00 0.00 N ATOM 89 CA LYS A 8 -0.103 -7.432 0.690 1.00 0.00 C ATOM 90 C LYS A 8 1.073 -6.466 0.755 1.00 0.00 C ATOM 91 O LYS A 8 2.145 -6.807 1.252 1.00 0.00 O ATOM 92 CB LYS A 8 0.393 -8.878 0.814 1.00 0.00 C ATOM 93 CG LYS A 8 -0.716 -9.894 1.042 1.00 0.00 C ATOM 94 CD LYS A 8 -0.186 -11.320 0.989 1.00 0.00 C ATOM 95 CE LYS A 8 0.956 -11.539 1.973 1.00 0.00 C ATOM 96 NZ LYS A 8 0.544 -11.268 3.378 1.00 0.00 N ATOM 0 H LYS A 8 -1.788 -6.818 -0.390 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.770 -7.227 1.528 1.00 0.00 H new ATOM 0 HB2 LYS A 8 0.935 -9.145 -0.093 1.00 0.00 H new ATOM 0 HB3 LYS A 8 1.103 -8.939 1.639 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -1.182 -9.714 2.011 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -1.491 -9.764 0.286 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -0.995 -12.016 1.211 1.00 0.00 H new ATOM 0 HD3 LYS A 8 0.158 -11.542 -0.021 1.00 0.00 H new ATOM 0 HE2 LYS A 8 1.312 -12.566 1.892 1.00 0.00 H new ATOM 0 HE3 LYS A 8 1.791 -10.890 1.709 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 1.318 -11.526 4.023 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 0.325 -10.257 3.487 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -0.300 -11.831 3.607 1.00 0.00 H new ATOM 110 N LEU A 9 0.855 -5.252 0.270 1.00 0.00 N ATOM 111 CA LEU A 9 1.884 -4.226 0.283 1.00 0.00 C ATOM 112 C LEU A 9 1.255 -2.844 0.431 1.00 0.00 C ATOM 113 O LEU A 9 0.559 -2.353 -0.462 1.00 0.00 O ATOM 114 CB LEU A 9 2.752 -4.312 -0.985 1.00 0.00 C ATOM 115 CG LEU A 9 1.993 -4.361 -2.317 1.00 0.00 C ATOM 116 CD1 LEU A 9 2.063 -3.019 -3.032 1.00 0.00 C ATOM 117 CD2 LEU A 9 2.547 -5.466 -3.203 1.00 0.00 C ATOM 0 H LEU A 9 -0.031 -4.954 -0.139 1.00 0.00 H new ATOM 0 HA LEU A 9 2.534 -4.394 1.142 1.00 0.00 H new ATOM 0 HB2 LEU A 9 3.421 -3.452 -1.002 1.00 0.00 H new ATOM 0 HB3 LEU A 9 3.378 -5.201 -0.913 1.00 0.00 H new ATOM 0 HG LEU A 9 0.946 -4.577 -2.104 1.00 0.00 H new ATOM 0 HD11 LEU A 9 1.517 -3.080 -3.974 1.00 0.00 H new ATOM 0 HD12 LEU A 9 1.617 -2.248 -2.403 1.00 0.00 H new ATOM 0 HD13 LEU A 9 3.105 -2.767 -3.232 1.00 0.00 H new ATOM 0 HD21 LEU A 9 1.998 -5.487 -4.144 1.00 0.00 H new ATOM 0 HD22 LEU A 9 3.602 -5.278 -3.403 1.00 0.00 H new ATOM 0 HD23 LEU A 9 2.439 -6.426 -2.698 1.00 0.00 H new ATOM 129 N CYS A 10 1.487 -2.228 1.574 1.00 0.00 N ATOM 130 CA CYS A 10 0.941 -0.913 1.857 1.00 0.00 C ATOM 131 C CYS A 10 1.906 0.177 1.407 1.00 0.00 C ATOM 132 O CYS A 10 3.113 0.065 1.597 1.00 0.00 O ATOM 133 CB CYS A 10 0.631 -0.781 3.348 1.00 0.00 C ATOM 134 SG CYS A 10 -0.573 -2.009 3.957 1.00 0.00 S ATOM 0 H CYS A 10 2.053 -2.619 2.327 1.00 0.00 H new ATOM 0 HA CYS A 10 0.013 -0.793 1.299 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.557 -0.882 3.913 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.246 0.220 3.543 1.00 0.00 H new ATOM 139 N HIS A 11 1.362 1.221 0.798 1.00 0.00 N ATOM 140 CA HIS A 11 2.161 2.337 0.306 1.00 0.00 C ATOM 141 C HIS A 11 1.258 3.541 0.075 1.00 0.00 C ATOM 142 O HIS A 11 0.072 3.367 -0.194 1.00 0.00 O ATOM 143 CB HIS A 11 2.886 1.963 -0.999 1.00 0.00 C ATOM 144 CG HIS A 11 1.973 1.668 -2.156 1.00 0.00 C ATOM 145 ND1 HIS A 11 1.118 0.583 -2.193 1.00 0.00 N ATOM 146 CD2 HIS A 11 1.779 2.332 -3.321 1.00 0.00 C ATOM 147 CE1 HIS A 11 0.444 0.593 -3.327 1.00 0.00 C ATOM 148 NE2 HIS A 11 0.824 1.644 -4.028 1.00 0.00 N ATOM 0 H HIS A 11 0.361 1.319 0.631 1.00 0.00 H new ATOM 0 HA HIS A 11 2.916 2.582 1.053 1.00 0.00 H new ATOM 0 HB2 HIS A 11 3.552 2.780 -1.277 1.00 0.00 H new ATOM 0 HB3 HIS A 11 3.512 1.090 -0.815 1.00 0.00 H new ATOM 0 HD2 HIS A 11 2.282 3.235 -3.635 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -0.294 -0.135 -3.630 1.00 0.00 H new ATOM 0 HE2 HIS A 11 0.466 1.904 -4.947 1.00 0.00 H new HETATM 156 N HYP A 12 1.795 4.770 0.182 1.00 0.00 N HETATM 157 CA HYP A 12 0.999 5.985 -0.022 1.00 0.00 C HETATM 158 C HYP A 12 0.243 5.959 -1.345 1.00 0.00 C HETATM 159 O HYP A 12 0.777 5.524 -2.369 1.00 0.00 O HETATM 160 CB HYP A 12 2.027 7.122 -0.025 1.00 0.00 C HETATM 161 CG HYP A 12 3.351 6.486 0.263 1.00 0.00 C HETATM 162 CD HYP A 12 3.110 5.090 0.748 1.00 0.00 C HETATM 163 OD1 HYP A 12 4.050 7.184 1.272 1.00 0.00 O HETATM 0 HD23 HYP A 12 3.106 5.035 1.837 1.00 0.00 H new HETATM 0 HD22 HYP A 12 3.879 4.402 0.397 1.00 0.00 H new HETATM 0 HG HYP A 12 3.945 6.500 -0.651 1.00 0.00 H new HETATM 0 HD1 HYP A 12 4.910 6.744 1.439 1.00 0.00 H new HETATM 0 HB3 HYP A 12 2.041 7.632 -0.988 1.00 0.00 H new HETATM 0 HB2 HYP A 12 1.782 7.871 0.729 1.00 0.00 H new HETATM 0 HA HYP A 12 0.239 6.095 0.752 1.00 0.00 H new ATOM 171 N CYS A 13 -0.999 6.407 -1.307 1.00 0.00 N ATOM 172 CA CYS A 13 -1.845 6.430 -2.490 1.00 0.00 C ATOM 173 C CYS A 13 -1.395 7.522 -3.454 1.00 0.00 C ATOM 174 O CYS A 13 -1.371 8.701 -3.105 1.00 0.00 O ATOM 175 CB CYS A 13 -3.302 6.649 -2.087 1.00 0.00 C ATOM 176 SG CYS A 13 -3.848 5.612 -0.688 1.00 0.00 S ATOM 0 H CYS A 13 -1.448 6.763 -0.463 1.00 0.00 H new ATOM 0 HA CYS A 13 -1.757 5.469 -2.997 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -3.442 7.698 -1.825 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -3.941 6.447 -2.947 1.00 0.00 H new HETATM 181 N NH2 A 14 -1.032 7.129 -4.666 1.00 0.00 N TER 184 NH2 A 14