USER MOD reduce.3.24.130724 H: found=0, std=0, add=93, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 92 hydrogens (7 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 1 ASN H1 : A 1 ASN N : A 15 GLY C :(NH2R) USER MOD NoAdj-H: A 1 ASN H2 : A 1 ASN N : A 15 GLY C :(NH2R) 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= 0.133 K(o=0.13,f=-2.5!) USER MOD Single : A 1 ASN N :NH3+ -172:sc= -0.456 (180deg=-0.607) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 12 HYP OD1 : rot 180:sc= -0.889 USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 7.833 -1.329 -6.852 1.00 0.00 N ATOM 2 CA ASN A 1 7.742 -2.539 -7.651 1.00 0.00 C ATOM 3 C ASN A 1 6.295 -2.992 -7.787 1.00 0.00 C ATOM 4 O ASN A 1 5.930 -3.662 -8.749 1.00 0.00 O ATOM 5 CB ASN A 1 8.582 -3.656 -7.025 1.00 0.00 C ATOM 6 CG ASN A 1 8.037 -4.114 -5.681 1.00 0.00 C ATOM 7 OD1 ASN A 1 7.868 -3.313 -4.759 1.00 0.00 O ATOM 8 ND2 ASN A 1 7.758 -5.403 -5.562 1.00 0.00 N ATOM 0 H3 ASN A 1 8.806 -0.964 -6.885 1.00 0.00 H new ATOM 0 HA ASN A 1 8.130 -2.317 -8.645 1.00 0.00 H new ATOM 0 HB2 ASN A 1 8.617 -4.505 -7.707 1.00 0.00 H new ATOM 0 HB3 ASN A 1 9.607 -3.307 -6.898 1.00 0.00 H new ATOM 0 HD21 ASN A 1 7.389 -5.766 -4.683 1.00 0.00 H new ATOM 0 HD22 ASN A 1 7.912 -6.033 -6.349 1.00 0.00 H new ATOM 15 N GLY A 2 5.479 -2.631 -6.809 1.00 0.00 N ATOM 16 CA GLY A 2 4.087 -3.015 -6.830 1.00 0.00 C ATOM 17 C GLY A 2 3.303 -2.309 -5.753 1.00 0.00 C ATOM 18 O GLY A 2 3.877 -1.838 -4.768 1.00 0.00 O ATOM 0 H GLY A 2 5.759 -2.077 -5.999 1.00 0.00 H new ATOM 0 HA2 GLY A 2 3.659 -2.782 -7.805 1.00 0.00 H new ATOM 0 HA3 GLY A 2 4.004 -4.093 -6.695 1.00 0.00 H new ATOM 22 N VAL A 3 1.996 -2.232 -5.939 1.00 0.00 N ATOM 23 CA VAL A 3 1.130 -1.577 -4.973 1.00 0.00 C ATOM 24 C VAL A 3 0.695 -2.581 -3.918 1.00 0.00 C ATOM 25 O VAL A 3 0.295 -3.699 -4.242 1.00 0.00 O ATOM 26 CB VAL A 3 -0.123 -0.973 -5.641 1.00 0.00 C ATOM 27 CG1 VAL A 3 -0.826 -0.011 -4.697 1.00 0.00 C ATOM 28 CG2 VAL A 3 0.235 -0.283 -6.950 1.00 0.00 C ATOM 0 H VAL A 3 1.511 -2.615 -6.750 1.00 0.00 H new ATOM 0 HA VAL A 3 1.697 -0.765 -4.518 1.00 0.00 H new ATOM 0 HB VAL A 3 -0.809 -1.788 -5.869 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -1.706 0.403 -5.189 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -1.130 -0.543 -3.796 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -0.146 0.798 -4.429 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -0.666 0.134 -7.400 1.00 0.00 H new ATOM 0 HG22 VAL A 3 0.948 0.519 -6.756 1.00 0.00 H new ATOM 0 HG23 VAL A 3 0.680 -1.007 -7.633 1.00 0.00 H new ATOM 38 N CYS A 4 0.786 -2.184 -2.667 1.00 0.00 N ATOM 39 CA CYS A 4 0.419 -3.051 -1.564 1.00 0.00 C ATOM 40 C CYS A 4 -0.686 -2.403 -0.736 1.00 0.00 C ATOM 41 O CYS A 4 -0.554 -1.268 -0.290 1.00 0.00 O ATOM 42 CB CYS A 4 1.652 -3.327 -0.697 1.00 0.00 C ATOM 43 SG CYS A 4 3.098 -3.931 -1.638 1.00 0.00 S ATOM 0 H CYS A 4 1.113 -1.260 -2.385 1.00 0.00 H new ATOM 0 HA CYS A 4 0.045 -3.997 -1.955 1.00 0.00 H new ATOM 0 HB2 CYS A 4 1.928 -2.412 -0.173 1.00 0.00 H new ATOM 0 HB3 CYS A 4 1.392 -4.063 0.063 1.00 0.00 H new ATOM 48 N CYS A 5 -1.775 -3.120 -0.533 1.00 0.00 N ATOM 49 CA CYS A 5 -2.890 -2.602 0.233 1.00 0.00 C ATOM 50 C CYS A 5 -2.887 -3.224 1.616 1.00 0.00 C ATOM 51 O CYS A 5 -2.793 -4.443 1.753 1.00 0.00 O ATOM 52 CB CYS A 5 -4.211 -2.906 -0.480 1.00 0.00 C ATOM 53 SG CYS A 5 -4.221 -2.456 -2.248 1.00 0.00 S ATOM 0 H CYS A 5 -1.910 -4.066 -0.890 1.00 0.00 H new ATOM 0 HA CYS A 5 -2.788 -1.521 0.325 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -4.426 -3.970 -0.385 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -5.016 -2.372 0.025 1.00 0.00 H new ATOM 58 N GLY A 6 -2.967 -2.391 2.636 1.00 0.00 N ATOM 59 CA GLY A 6 -2.950 -2.907 3.993 1.00 0.00 C ATOM 60 C GLY A 6 -3.808 -2.122 4.967 1.00 0.00 C ATOM 61 O GLY A 6 -4.880 -2.578 5.359 1.00 0.00 O ATOM 0 H GLY A 6 -3.043 -1.377 2.557 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -3.289 -3.943 3.980 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -1.922 -2.913 4.355 1.00 0.00 H new ATOM 65 N TYR A 7 -3.329 -0.954 5.374 1.00 0.00 N ATOM 66 CA TYR A 7 -4.045 -0.110 6.334 1.00 0.00 C ATOM 67 C TYR A 7 -5.252 0.599 5.713 1.00 0.00 C ATOM 68 O TYR A 7 -5.390 1.817 5.818 1.00 0.00 O ATOM 69 CB TYR A 7 -3.084 0.904 6.975 1.00 0.00 C ATOM 70 CG TYR A 7 -2.083 1.535 6.021 1.00 0.00 C ATOM 71 CD1 TYR A 7 -2.493 2.199 4.870 1.00 0.00 C ATOM 72 CD2 TYR A 7 -0.720 1.474 6.287 1.00 0.00 C ATOM 73 CE1 TYR A 7 -1.577 2.779 4.014 1.00 0.00 C ATOM 74 CE2 TYR A 7 0.201 2.055 5.437 1.00 0.00 C ATOM 75 CZ TYR A 7 -0.232 2.705 4.302 1.00 0.00 C ATOM 76 OH TYR A 7 0.684 3.288 3.455 1.00 0.00 O ATOM 0 H TYR A 7 -2.442 -0.564 5.055 1.00 0.00 H new ATOM 0 HA TYR A 7 -4.437 -0.768 7.109 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -3.672 1.697 7.437 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -2.536 0.406 7.775 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -3.547 2.262 4.641 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -0.375 0.963 7.174 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -1.914 3.288 3.123 1.00 0.00 H new ATOM 0 HE2 TYR A 7 1.256 2.000 5.661 1.00 0.00 H new ATOM 0 HH TYR A 7 1.589 3.146 3.804 1.00 0.00 H new ATOM 86 N LYS A 8 -6.124 -0.182 5.073 1.00 0.00 N ATOM 87 CA LYS A 8 -7.336 0.331 4.426 1.00 0.00 C ATOM 88 C LYS A 8 -6.976 1.288 3.287 1.00 0.00 C ATOM 89 O LYS A 8 -7.810 2.042 2.789 1.00 0.00 O ATOM 90 CB LYS A 8 -8.239 1.031 5.455 1.00 0.00 C ATOM 91 CG LYS A 8 -9.663 1.274 4.974 1.00 0.00 C ATOM 92 CD LYS A 8 -10.454 2.115 5.966 1.00 0.00 C ATOM 93 CE LYS A 8 -10.561 1.434 7.320 1.00 0.00 C ATOM 94 NZ LYS A 8 -11.296 2.275 8.306 1.00 0.00 N ATOM 0 H LYS A 8 -6.010 -1.192 4.988 1.00 0.00 H new ATOM 0 HA LYS A 8 -7.883 -0.512 4.004 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -8.272 0.428 6.362 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -7.790 1.987 5.724 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -9.640 1.777 4.007 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -10.165 0.318 4.825 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -9.974 3.086 6.084 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -11.453 2.299 5.571 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -11.071 0.477 7.206 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -9.562 1.219 7.699 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -11.348 1.776 9.217 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -10.796 3.178 8.434 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -12.258 2.459 7.957 1.00 0.00 H new ATOM 108 N LEU A 9 -5.720 1.241 2.881 1.00 0.00 N ATOM 109 CA LEU A 9 -5.221 2.080 1.812 1.00 0.00 C ATOM 110 C LEU A 9 -4.078 1.367 1.112 1.00 0.00 C ATOM 111 O LEU A 9 -3.286 0.667 1.753 1.00 0.00 O ATOM 112 CB LEU A 9 -4.753 3.431 2.364 1.00 0.00 C ATOM 113 CG LEU A 9 -4.262 4.434 1.316 1.00 0.00 C ATOM 114 CD1 LEU A 9 -5.395 4.836 0.385 1.00 0.00 C ATOM 115 CD2 LEU A 9 -3.665 5.659 1.991 1.00 0.00 C ATOM 0 H LEU A 9 -5.019 0.619 3.284 1.00 0.00 H new ATOM 0 HA LEU A 9 -6.022 2.268 1.097 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -5.576 3.883 2.917 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -3.948 3.254 3.078 1.00 0.00 H new ATOM 0 HG LEU A 9 -3.485 3.955 0.720 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -5.025 5.549 -0.352 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -5.777 3.952 -0.126 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -6.196 5.296 0.964 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -3.321 6.361 1.232 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -4.422 6.138 2.612 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -2.823 5.357 2.614 1.00 0.00 H new ATOM 127 N CYS A 10 -3.999 1.529 -0.193 1.00 0.00 N ATOM 128 CA CYS A 10 -2.953 0.894 -0.967 1.00 0.00 C ATOM 129 C CYS A 10 -1.755 1.826 -1.111 1.00 0.00 C ATOM 130 O CYS A 10 -1.905 3.025 -1.346 1.00 0.00 O ATOM 131 CB CYS A 10 -3.480 0.486 -2.341 1.00 0.00 C ATOM 132 SG CYS A 10 -4.966 -0.568 -2.277 1.00 0.00 S ATOM 0 H CYS A 10 -4.647 2.096 -0.740 1.00 0.00 H new ATOM 0 HA CYS A 10 -2.630 -0.004 -0.440 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.708 1.385 -2.914 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.693 -0.043 -2.879 1.00 0.00 H new ATOM 137 N HIS A 11 -0.573 1.265 -0.957 1.00 0.00 N ATOM 138 CA HIS A 11 0.667 2.012 -1.054 1.00 0.00 C ATOM 139 C HIS A 11 1.751 1.110 -1.628 1.00 0.00 C ATOM 140 O HIS A 11 1.890 -0.032 -1.203 1.00 0.00 O ATOM 141 CB HIS A 11 1.075 2.512 0.340 1.00 0.00 C ATOM 142 CG HIS A 11 2.397 3.218 0.387 1.00 0.00 C ATOM 143 ND1 HIS A 11 2.634 4.426 -0.236 1.00 0.00 N ATOM 144 CD2 HIS A 11 3.563 2.871 0.987 1.00 0.00 C ATOM 145 CE1 HIS A 11 3.887 4.789 -0.021 1.00 0.00 C ATOM 146 NE2 HIS A 11 4.469 3.867 0.718 1.00 0.00 N ATOM 0 H HIS A 11 -0.444 0.273 -0.760 1.00 0.00 H new ATOM 0 HA HIS A 11 0.532 2.871 -1.711 1.00 0.00 H new ATOM 0 HB2 HIS A 11 0.304 3.188 0.709 1.00 0.00 H new ATOM 0 HB3 HIS A 11 1.107 1.662 1.022 1.00 0.00 H new ATOM 0 HD2 HIS A 11 3.745 1.979 1.567 1.00 0.00 H new ATOM 0 HE1 HIS A 11 4.355 5.690 -0.389 1.00 0.00 H new ATOM 0 HE2 HIS A 11 5.437 3.889 1.039 1.00 0.00 H new HETATM 154 N HYP A 12 2.535 1.601 -2.601 1.00 0.00 N HETATM 155 CA HYP A 12 3.601 0.792 -3.198 1.00 0.00 C HETATM 156 C HYP A 12 4.637 0.380 -2.167 1.00 0.00 C HETATM 157 O HYP A 12 5.103 1.211 -1.387 1.00 0.00 O HETATM 158 CB HYP A 12 4.210 1.724 -4.234 1.00 0.00 C HETATM 159 CG HYP A 12 3.064 2.562 -4.665 1.00 0.00 C HETATM 160 CD HYP A 12 2.154 2.726 -3.481 1.00 0.00 C HETATM 161 OD1 HYP A 12 2.331 1.944 -5.698 1.00 0.00 O HETATM 0 HD23 HYP A 12 1.104 2.673 -3.770 1.00 0.00 H new HETATM 0 HD22 HYP A 12 2.301 3.688 -2.991 1.00 0.00 H new HETATM 0 HG HYP A 12 3.441 3.516 -5.034 1.00 0.00 H new HETATM 0 HD1 HYP A 12 1.582 2.520 -5.958 1.00 0.00 H new HETATM 0 HB3 HYP A 12 5.011 2.328 -3.808 1.00 0.00 H new HETATM 0 HB2 HYP A 12 4.638 1.170 -5.069 1.00 0.00 H new HETATM 0 HA HYP A 12 3.230 -0.141 -3.621 1.00 0.00 H new ATOM 169 N CYS A 13 4.977 -0.897 -2.163 1.00 0.00 N ATOM 170 CA CYS A 13 5.951 -1.427 -1.215 1.00 0.00 C ATOM 171 C CYS A 13 7.339 -0.854 -1.473 1.00 0.00 C ATOM 172 O CYS A 13 8.020 -0.422 -0.546 1.00 0.00 O ATOM 173 CB CYS A 13 5.981 -2.959 -1.271 1.00 0.00 C ATOM 174 SG CYS A 13 4.644 -3.775 -0.329 1.00 0.00 S ATOM 0 H CYS A 13 4.594 -1.590 -2.806 1.00 0.00 H new ATOM 0 HA CYS A 13 5.644 -1.123 -0.214 1.00 0.00 H new ATOM 0 HB2 CYS A 13 5.919 -3.274 -2.313 1.00 0.00 H new ATOM 0 HB3 CYS A 13 6.941 -3.306 -0.890 1.00 0.00 H new ATOM 179 N ALA A 14 7.748 -0.837 -2.735 1.00 0.00 N ATOM 180 CA ALA A 14 9.053 -0.303 -3.103 1.00 0.00 C ATOM 181 C ALA A 14 9.085 0.084 -4.574 1.00 0.00 C ATOM 182 O ALA A 14 10.087 -0.098 -5.260 1.00 0.00 O ATOM 183 CB ALA A 14 10.151 -1.313 -2.791 1.00 0.00 C ATOM 0 H ALA A 14 7.197 -1.186 -3.519 1.00 0.00 H new ATOM 0 HA ALA A 14 9.232 0.595 -2.512 1.00 0.00 H new ATOM 0 HB1 ALA A 14 11.118 -0.897 -3.072 1.00 0.00 H new ATOM 0 HB2 ALA A 14 10.148 -1.536 -1.724 1.00 0.00 H new ATOM 0 HB3 ALA A 14 9.973 -2.230 -3.353 1.00 0.00 H new ATOM 189 N GLY A 15 7.970 0.624 -5.049 1.00 0.00 N ATOM 190 CA GLY A 15 7.865 1.044 -6.435 1.00 0.00 C ATOM 191 C GLY A 15 7.737 -0.125 -7.391 1.00 0.00 C ATOM 192 O GLY A 15 7.561 0.062 -8.592 1.00 0.00 O ATOM 0 H GLY A 15 7.129 0.780 -4.494 1.00 0.00 H new ATOM 0 HA2 GLY A 15 7.000 1.697 -6.548 1.00 0.00 H new ATOM 0 HA3 GLY A 15 8.744 1.631 -6.700 1.00 0.00 H new TER 196 GLY A 15