USER MOD reduce.3.24.130724 H: found=0, std=0, add=87, rem=0, adj=2 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= -0.233 K(o=-0.23,f=-2.4) USER MOD Single : A 1 ASN N :NH3+ 180:sc= 0 (180deg=0) 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= -1.58 K(o=-1.6,f=0.31) USER MOD Single : A 12 HYP OD1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 -7.647 7.988 1.807 1.00 0.00 N ATOM 2 CA ASN A 1 -7.089 8.269 3.153 1.00 0.00 C ATOM 3 C ASN A 1 -5.665 8.799 3.037 1.00 0.00 C ATOM 4 O ASN A 1 -5.403 9.956 3.344 1.00 0.00 O ATOM 5 CB ASN A 1 -7.131 6.970 3.977 1.00 0.00 C ATOM 6 CG ASN A 1 -6.504 7.112 5.356 1.00 0.00 C ATOM 7 OD1 ASN A 1 -5.299 7.300 5.486 1.00 0.00 O ATOM 8 ND2 ASN A 1 -7.319 7.012 6.396 1.00 0.00 N ATOM 0 H1 ASN A 1 -8.618 7.627 1.902 1.00 0.00 H new ATOM 0 H2 ASN A 1 -7.656 8.863 1.245 1.00 0.00 H new ATOM 0 H3 ASN A 1 -7.059 7.276 1.329 1.00 0.00 H new ATOM 0 HA ASN A 1 -7.682 9.035 3.653 1.00 0.00 H new ATOM 0 HB2 ASN A 1 -8.168 6.651 4.088 1.00 0.00 H new ATOM 0 HB3 ASN A 1 -6.613 6.183 3.429 1.00 0.00 H new ATOM 0 HD21 ASN A 1 -6.949 7.092 7.343 1.00 0.00 H new ATOM 0 HD22 ASN A 1 -8.316 6.856 6.249 1.00 0.00 H new ATOM 17 N GLY A 2 -4.759 7.950 2.576 1.00 0.00 N ATOM 18 CA GLY A 2 -3.372 8.344 2.417 1.00 0.00 C ATOM 19 C GLY A 2 -2.521 7.151 2.066 1.00 0.00 C ATOM 20 O GLY A 2 -1.777 7.165 1.086 1.00 0.00 O ATOM 0 H GLY A 2 -4.961 6.987 2.307 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -3.290 9.099 1.635 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -3.009 8.798 3.339 1.00 0.00 H new ATOM 24 N VAL A 3 -2.669 6.102 2.858 1.00 0.00 N ATOM 25 CA VAL A 3 -1.950 4.864 2.634 1.00 0.00 C ATOM 26 C VAL A 3 -2.894 3.835 2.022 1.00 0.00 C ATOM 27 O VAL A 3 -3.995 3.617 2.527 1.00 0.00 O ATOM 28 CB VAL A 3 -1.353 4.306 3.945 1.00 0.00 C ATOM 29 CG1 VAL A 3 -0.570 3.026 3.685 1.00 0.00 C ATOM 30 CG2 VAL A 3 -0.470 5.345 4.618 1.00 0.00 C ATOM 0 H VAL A 3 -3.288 6.086 3.669 1.00 0.00 H new ATOM 0 HA VAL A 3 -1.125 5.070 1.953 1.00 0.00 H new ATOM 0 HB VAL A 3 -2.178 4.068 4.617 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -0.160 2.653 4.624 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -1.233 2.275 3.255 1.00 0.00 H new ATOM 0 HG13 VAL A 3 0.244 3.232 2.990 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -0.060 4.932 5.539 1.00 0.00 H new ATOM 0 HG22 VAL A 3 0.345 5.618 3.948 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -1.062 6.231 4.850 1.00 0.00 H new ATOM 40 N CYS A 4 -2.465 3.219 0.937 1.00 0.00 N ATOM 41 CA CYS A 4 -3.265 2.218 0.254 1.00 0.00 C ATOM 42 C CYS A 4 -2.490 0.909 0.170 1.00 0.00 C ATOM 43 O CYS A 4 -1.339 0.883 -0.272 1.00 0.00 O ATOM 44 CB CYS A 4 -3.649 2.703 -1.151 1.00 0.00 C ATOM 45 SG CYS A 4 -4.931 4.008 -1.187 1.00 0.00 S ATOM 0 H CYS A 4 -1.558 3.396 0.506 1.00 0.00 H new ATOM 0 HA CYS A 4 -4.182 2.053 0.820 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -2.754 3.078 -1.648 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -4.002 1.850 -1.731 1.00 0.00 H new ATOM 50 N CYS A 5 -3.106 -0.175 0.607 1.00 0.00 N ATOM 51 CA CYS A 5 -2.457 -1.475 0.579 1.00 0.00 C ATOM 52 C CYS A 5 -2.883 -2.256 -0.658 1.00 0.00 C ATOM 53 O CYS A 5 -4.070 -2.480 -0.881 1.00 0.00 O ATOM 54 CB CYS A 5 -2.787 -2.261 1.849 1.00 0.00 C ATOM 55 SG CYS A 5 -2.354 -1.389 3.392 1.00 0.00 S ATOM 0 H CYS A 5 -4.053 -0.182 0.985 1.00 0.00 H new ATOM 0 HA CYS A 5 -1.378 -1.324 0.536 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.853 -2.487 1.858 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.259 -3.214 1.822 1.00 0.00 H new ATOM 60 N GLY A 6 -1.906 -2.660 -1.458 1.00 0.00 N ATOM 61 CA GLY A 6 -2.191 -3.412 -2.664 1.00 0.00 C ATOM 62 C GLY A 6 -2.170 -4.907 -2.421 1.00 0.00 C ATOM 63 O GLY A 6 -2.843 -5.407 -1.522 1.00 0.00 O ATOM 0 H GLY A 6 -0.916 -2.479 -1.292 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -3.168 -3.121 -3.050 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -1.458 -3.159 -3.430 1.00 0.00 H new ATOM 67 N TYR A 7 -1.376 -5.616 -3.214 1.00 0.00 N ATOM 68 CA TYR A 7 -1.240 -7.061 -3.088 1.00 0.00 C ATOM 69 C TYR A 7 -0.367 -7.400 -1.883 1.00 0.00 C ATOM 70 O TYR A 7 0.747 -7.902 -2.023 1.00 0.00 O ATOM 71 CB TYR A 7 -0.655 -7.668 -4.370 1.00 0.00 C ATOM 72 CG TYR A 7 -0.554 -9.181 -4.335 1.00 0.00 C ATOM 73 CD1 TYR A 7 -1.626 -9.958 -3.912 1.00 0.00 C ATOM 74 CD2 TYR A 7 0.615 -9.827 -4.713 1.00 0.00 C ATOM 75 CE1 TYR A 7 -1.534 -11.336 -3.867 1.00 0.00 C ATOM 76 CE2 TYR A 7 0.716 -11.205 -4.668 1.00 0.00 C ATOM 77 CZ TYR A 7 -0.362 -11.954 -4.245 1.00 0.00 C ATOM 78 OH TYR A 7 -0.264 -13.325 -4.192 1.00 0.00 O ATOM 0 H TYR A 7 -0.811 -5.208 -3.959 1.00 0.00 H new ATOM 0 HA TYR A 7 -2.230 -7.492 -2.936 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -1.275 -7.373 -5.217 1.00 0.00 H new ATOM 0 HB3 TYR A 7 0.337 -7.250 -4.540 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -2.546 -9.477 -3.614 1.00 0.00 H new ATOM 0 HD2 TYR A 7 1.460 -9.243 -5.048 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -2.377 -11.926 -3.537 1.00 0.00 H new ATOM 0 HE2 TYR A 7 1.634 -11.692 -4.962 1.00 0.00 H new ATOM 0 HH TYR A 7 0.627 -13.601 -4.493 1.00 0.00 H new ATOM 88 N LYS A 8 -0.893 -7.090 -0.705 1.00 0.00 N ATOM 89 CA LYS A 8 -0.204 -7.325 0.563 1.00 0.00 C ATOM 90 C LYS A 8 0.997 -6.388 0.686 1.00 0.00 C ATOM 91 O LYS A 8 2.009 -6.719 1.300 1.00 0.00 O ATOM 92 CB LYS A 8 0.235 -8.794 0.667 1.00 0.00 C ATOM 93 CG LYS A 8 0.590 -9.253 2.074 1.00 0.00 C ATOM 94 CD LYS A 8 1.187 -10.651 2.062 1.00 0.00 C ATOM 95 CE LYS A 8 0.250 -11.655 1.406 1.00 0.00 C ATOM 96 NZ LYS A 8 0.890 -12.990 1.244 1.00 0.00 N ATOM 0 H LYS A 8 -1.815 -6.666 -0.599 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.890 -7.117 1.384 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -0.566 -9.426 0.284 1.00 0.00 H new ATOM 0 HB3 LYS A 8 1.099 -8.948 0.020 1.00 0.00 H new ATOM 0 HG2 LYS A 8 1.300 -8.555 2.519 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -0.303 -9.241 2.699 1.00 0.00 H new ATOM 0 HD2 LYS A 8 2.137 -10.637 1.528 1.00 0.00 H new ATOM 0 HD3 LYS A 8 1.400 -10.965 3.084 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -0.653 -11.756 2.008 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -0.058 -11.280 0.430 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 0.219 -13.644 0.794 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 1.737 -12.899 0.648 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 1.161 -13.360 2.177 1.00 0.00 H new ATOM 110 N LEU A 9 0.862 -5.207 0.098 1.00 0.00 N ATOM 111 CA LEU A 9 1.914 -4.203 0.133 1.00 0.00 C ATOM 112 C LEU A 9 1.309 -2.827 0.351 1.00 0.00 C ATOM 113 O LEU A 9 0.671 -2.263 -0.541 1.00 0.00 O ATOM 114 CB LEU A 9 2.718 -4.218 -1.171 1.00 0.00 C ATOM 115 CG LEU A 9 3.560 -5.474 -1.401 1.00 0.00 C ATOM 116 CD1 LEU A 9 4.112 -5.493 -2.818 1.00 0.00 C ATOM 117 CD2 LEU A 9 4.694 -5.550 -0.390 1.00 0.00 C ATOM 0 H LEU A 9 0.027 -4.920 -0.413 1.00 0.00 H new ATOM 0 HA LEU A 9 2.587 -4.435 0.958 1.00 0.00 H new ATOM 0 HB2 LEU A 9 2.027 -4.105 -2.007 1.00 0.00 H new ATOM 0 HB3 LEU A 9 3.378 -3.350 -1.183 1.00 0.00 H new ATOM 0 HG LEU A 9 2.919 -6.345 -1.267 1.00 0.00 H new ATOM 0 HD11 LEU A 9 4.709 -6.394 -2.964 1.00 0.00 H new ATOM 0 HD12 LEU A 9 3.287 -5.485 -3.530 1.00 0.00 H new ATOM 0 HD13 LEU A 9 4.737 -4.614 -2.977 1.00 0.00 H new ATOM 0 HD21 LEU A 9 5.282 -6.450 -0.570 1.00 0.00 H new ATOM 0 HD22 LEU A 9 5.333 -4.673 -0.493 1.00 0.00 H new ATOM 0 HD23 LEU A 9 4.281 -5.582 0.618 1.00 0.00 H new ATOM 129 N CYS A 10 1.503 -2.297 1.542 1.00 0.00 N ATOM 130 CA CYS A 10 0.974 -0.990 1.893 1.00 0.00 C ATOM 131 C CYS A 10 1.954 0.112 1.511 1.00 0.00 C ATOM 132 O CYS A 10 3.160 -0.012 1.723 1.00 0.00 O ATOM 133 CB CYS A 10 0.656 -0.932 3.388 1.00 0.00 C ATOM 134 SG CYS A 10 -0.560 -2.180 3.929 1.00 0.00 S ATOM 0 H CYS A 10 2.026 -2.753 2.289 1.00 0.00 H new ATOM 0 HA CYS A 10 0.052 -0.831 1.334 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.579 -1.068 3.952 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.277 0.061 3.632 1.00 0.00 H new ATOM 139 N HIS A 11 1.426 1.186 0.943 1.00 0.00 N ATOM 140 CA HIS A 11 2.231 2.327 0.519 1.00 0.00 C ATOM 141 C HIS A 11 1.309 3.508 0.249 1.00 0.00 C ATOM 142 O HIS A 11 0.098 3.322 0.179 1.00 0.00 O ATOM 143 CB HIS A 11 3.063 1.989 -0.740 1.00 0.00 C ATOM 144 CG HIS A 11 2.268 1.659 -1.981 1.00 0.00 C ATOM 145 ND1 HIS A 11 2.860 1.455 -3.212 1.00 0.00 N ATOM 146 CD2 HIS A 11 0.936 1.488 -2.181 1.00 0.00 C ATOM 147 CE1 HIS A 11 1.930 1.177 -4.107 1.00 0.00 C ATOM 148 NE2 HIS A 11 0.757 1.191 -3.508 1.00 0.00 N ATOM 0 H HIS A 11 0.428 1.293 0.762 1.00 0.00 H new ATOM 0 HA HIS A 11 2.933 2.582 1.313 1.00 0.00 H new ATOM 0 HB2 HIS A 11 3.713 2.836 -0.962 1.00 0.00 H new ATOM 0 HB3 HIS A 11 3.710 1.142 -0.509 1.00 0.00 H new ATOM 0 HD2 HIS A 11 0.161 1.571 -1.434 1.00 0.00 H new ATOM 0 HE1 HIS A 11 2.102 0.973 -5.153 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -0.140 1.010 -3.958 1.00 0.00 H new HETATM 156 N HYP A 12 1.843 4.731 0.088 1.00 0.00 N HETATM 157 CA HYP A 12 0.981 5.884 -0.188 1.00 0.00 C HETATM 158 C HYP A 12 0.178 5.675 -1.462 1.00 0.00 C HETATM 159 O HYP A 12 0.666 5.072 -2.420 1.00 0.00 O HETATM 160 CB HYP A 12 1.943 7.052 -0.355 1.00 0.00 C HETATM 161 CG HYP A 12 3.170 6.637 0.379 1.00 0.00 C HETATM 162 CD HYP A 12 3.239 5.140 0.351 1.00 0.00 C HETATM 163 OD1 HYP A 12 3.129 7.048 1.729 1.00 0.00 O HETATM 0 HD23 HYP A 12 3.603 4.738 1.297 1.00 0.00 H new HETATM 0 HD22 HYP A 12 3.914 4.785 -0.427 1.00 0.00 H new HETATM 0 HG HYP A 12 4.036 7.097 -0.098 1.00 0.00 H new HETATM 0 HD1 HYP A 12 3.948 6.759 2.184 1.00 0.00 H new HETATM 0 HB3 HYP A 12 2.156 7.243 -1.407 1.00 0.00 H new HETATM 0 HB2 HYP A 12 1.526 7.971 0.058 1.00 0.00 H new HETATM 0 HA HYP A 12 0.255 6.048 0.609 1.00 0.00 H new ATOM 171 N CYS A 13 -1.052 6.148 -1.453 1.00 0.00 N ATOM 172 CA CYS A 13 -1.944 5.999 -2.597 1.00 0.00 C ATOM 173 C CYS A 13 -1.452 6.822 -3.781 1.00 0.00 C ATOM 174 O CYS A 13 -1.395 6.337 -4.908 1.00 0.00 O ATOM 175 CB CYS A 13 -3.362 6.426 -2.217 1.00 0.00 C ATOM 176 SG CYS A 13 -3.963 5.712 -0.648 1.00 0.00 S ATOM 0 H CYS A 13 -1.464 6.643 -0.662 1.00 0.00 H new ATOM 0 HA CYS A 13 -1.952 4.949 -2.889 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -3.395 7.513 -2.145 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -4.043 6.139 -3.018 1.00 0.00 H new HETATM 181 N NH2 A 14 -1.095 8.067 -3.518 1.00 0.00 N TER 184 NH2 A 14