USER MOD reduce.3.24.130724 H: found=0, std=0, add=87, rem=0, adj=3 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= -0.165 K(o=-0.17,f=-3.8!) USER MOD Single : A 1 ASN N :NH3+ 129:sc= 0.0472 (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= -1.02 K(o=-1,f=0.082) USER MOD Single : A 12 HYP OD1 : rot 180:sc= -0.356 USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 -7.898 9.393 0.033 1.00 0.00 N ATOM 2 CA ASN A 1 -6.559 8.980 -0.450 1.00 0.00 C ATOM 3 C ASN A 1 -5.595 8.943 0.726 1.00 0.00 C ATOM 4 O ASN A 1 -5.706 9.761 1.634 1.00 0.00 O ATOM 5 CB ASN A 1 -6.087 9.987 -1.510 1.00 0.00 C ATOM 6 CG ASN A 1 -4.912 9.480 -2.330 1.00 0.00 C ATOM 7 OD1 ASN A 1 -3.881 9.092 -1.791 1.00 0.00 O ATOM 8 ND2 ASN A 1 -5.058 9.491 -3.648 1.00 0.00 N ATOM 0 H1 ASN A 1 -8.252 10.176 -0.553 1.00 0.00 H new ATOM 0 H2 ASN A 1 -8.554 8.588 -0.031 1.00 0.00 H new ATOM 0 H3 ASN A 1 -7.829 9.705 1.023 1.00 0.00 H new ATOM 0 HA ASN A 1 -6.600 7.987 -0.897 1.00 0.00 H new ATOM 0 HB2 ASN A 1 -6.916 10.218 -2.178 1.00 0.00 H new ATOM 0 HB3 ASN A 1 -5.805 10.918 -1.018 1.00 0.00 H new ATOM 0 HD21 ASN A 1 -4.298 9.170 -4.248 1.00 0.00 H new ATOM 0 HD22 ASN A 1 -5.930 9.821 -4.062 1.00 0.00 H new ATOM 17 N GLY A 2 -4.674 7.992 0.716 1.00 0.00 N ATOM 18 CA GLY A 2 -3.717 7.869 1.797 1.00 0.00 C ATOM 19 C GLY A 2 -2.829 6.661 1.615 1.00 0.00 C ATOM 20 O GLY A 2 -2.335 6.414 0.513 1.00 0.00 O ATOM 0 H GLY A 2 -4.571 7.299 -0.026 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -3.104 8.769 1.846 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -4.247 7.793 2.747 1.00 0.00 H new ATOM 24 N VAL A 3 -2.641 5.897 2.681 1.00 0.00 N ATOM 25 CA VAL A 3 -1.821 4.699 2.619 1.00 0.00 C ATOM 26 C VAL A 3 -2.616 3.564 1.985 1.00 0.00 C ATOM 27 O VAL A 3 -3.417 2.903 2.644 1.00 0.00 O ATOM 28 CB VAL A 3 -1.328 4.265 4.017 1.00 0.00 C ATOM 29 CG1 VAL A 3 -0.368 3.089 3.908 1.00 0.00 C ATOM 30 CG2 VAL A 3 -0.669 5.431 4.740 1.00 0.00 C ATOM 0 H VAL A 3 -3.045 6.086 3.598 1.00 0.00 H new ATOM 0 HA VAL A 3 -0.945 4.929 2.012 1.00 0.00 H new ATOM 0 HB VAL A 3 -2.192 3.946 4.599 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -0.033 2.799 4.904 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -0.876 2.247 3.437 1.00 0.00 H new ATOM 0 HG13 VAL A 3 0.493 3.377 3.305 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -0.329 5.104 5.723 1.00 0.00 H new ATOM 0 HG22 VAL A 3 0.183 5.784 4.160 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -1.389 6.241 4.856 1.00 0.00 H new ATOM 40 N CYS A 4 -2.390 3.357 0.703 1.00 0.00 N ATOM 41 CA CYS A 4 -3.075 2.318 -0.040 1.00 0.00 C ATOM 42 C CYS A 4 -2.370 0.985 0.167 1.00 0.00 C ATOM 43 O CYS A 4 -1.145 0.912 0.128 1.00 0.00 O ATOM 44 CB CYS A 4 -3.116 2.695 -1.522 1.00 0.00 C ATOM 45 SG CYS A 4 -4.011 4.248 -1.858 1.00 0.00 S ATOM 0 H CYS A 4 -1.729 3.902 0.149 1.00 0.00 H new ATOM 0 HA CYS A 4 -4.099 2.219 0.321 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -2.095 2.787 -1.893 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -3.587 1.886 -2.081 1.00 0.00 H new ATOM 50 N CYS A 5 -3.125 -0.071 0.411 1.00 0.00 N ATOM 51 CA CYS A 5 -2.516 -1.367 0.638 1.00 0.00 C ATOM 52 C CYS A 5 -3.298 -2.473 -0.053 1.00 0.00 C ATOM 53 O CYS A 5 -4.506 -2.604 0.128 1.00 0.00 O ATOM 54 CB CYS A 5 -2.418 -1.649 2.139 1.00 0.00 C ATOM 55 SG CYS A 5 -1.302 -3.030 2.556 1.00 0.00 S ATOM 0 H CYS A 5 -4.144 -0.058 0.457 1.00 0.00 H new ATOM 0 HA CYS A 5 -1.513 -1.347 0.212 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -2.072 -0.749 2.647 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -3.414 -1.870 2.524 1.00 0.00 H new ATOM 60 N GLY A 6 -2.584 -3.269 -0.835 1.00 0.00 N ATOM 61 CA GLY A 6 -3.195 -4.376 -1.540 1.00 0.00 C ATOM 62 C GLY A 6 -2.864 -5.691 -0.870 1.00 0.00 C ATOM 63 O GLY A 6 -3.277 -5.938 0.263 1.00 0.00 O ATOM 0 H GLY A 6 -1.582 -3.166 -0.995 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -4.276 -4.241 -1.570 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -2.847 -4.392 -2.573 1.00 0.00 H new ATOM 67 N TYR A 7 -2.088 -6.522 -1.555 1.00 0.00 N ATOM 68 CA TYR A 7 -1.664 -7.810 -1.015 1.00 0.00 C ATOM 69 C TYR A 7 -0.544 -7.590 0.004 1.00 0.00 C ATOM 70 O TYR A 7 0.585 -8.041 -0.182 1.00 0.00 O ATOM 71 CB TYR A 7 -1.199 -8.736 -2.146 1.00 0.00 C ATOM 72 CG TYR A 7 -0.942 -10.163 -1.709 1.00 0.00 C ATOM 73 CD1 TYR A 7 -1.858 -10.844 -0.916 1.00 0.00 C ATOM 74 CD2 TYR A 7 0.215 -10.828 -2.092 1.00 0.00 C ATOM 75 CE1 TYR A 7 -1.626 -12.146 -0.516 1.00 0.00 C ATOM 76 CE2 TYR A 7 0.454 -12.131 -1.696 1.00 0.00 C ATOM 77 CZ TYR A 7 -0.469 -12.785 -0.909 1.00 0.00 C ATOM 78 OH TYR A 7 -0.235 -14.082 -0.512 1.00 0.00 O ATOM 0 H TYR A 7 -1.737 -6.326 -2.492 1.00 0.00 H new ATOM 0 HA TYR A 7 -2.507 -8.288 -0.516 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -1.953 -8.738 -2.933 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -0.286 -8.330 -2.581 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -2.766 -10.347 -0.607 1.00 0.00 H new ATOM 0 HD2 TYR A 7 0.940 -10.319 -2.709 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -2.347 -12.661 0.101 1.00 0.00 H new ATOM 0 HE2 TYR A 7 1.360 -12.634 -2.002 1.00 0.00 H new ATOM 0 HH TYR A 7 0.623 -14.385 -0.875 1.00 0.00 H new ATOM 88 N LYS A 8 -0.877 -6.846 1.059 1.00 0.00 N ATOM 89 CA LYS A 8 0.055 -6.488 2.133 1.00 0.00 C ATOM 90 C LYS A 8 1.055 -5.429 1.683 1.00 0.00 C ATOM 91 O LYS A 8 1.846 -4.931 2.486 1.00 0.00 O ATOM 92 CB LYS A 8 0.784 -7.713 2.699 1.00 0.00 C ATOM 93 CG LYS A 8 -0.064 -8.526 3.666 1.00 0.00 C ATOM 94 CD LYS A 8 -0.677 -7.640 4.745 1.00 0.00 C ATOM 95 CE LYS A 8 0.386 -6.878 5.525 1.00 0.00 C ATOM 96 NZ LYS A 8 -0.209 -5.818 6.384 1.00 0.00 N ATOM 0 H LYS A 8 -1.815 -6.469 1.195 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.549 -6.064 2.935 1.00 0.00 H new ATOM 0 HB2 LYS A 8 1.097 -8.354 1.875 1.00 0.00 H new ATOM 0 HB3 LYS A 8 1.690 -7.384 3.209 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -0.856 -9.036 3.118 1.00 0.00 H new ATOM 0 HG3 LYS A 8 0.550 -9.297 4.131 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -1.367 -6.932 4.285 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -1.260 -8.254 5.431 1.00 0.00 H new ATOM 0 HE2 LYS A 8 0.950 -7.574 6.146 1.00 0.00 H new ATOM 0 HE3 LYS A 8 1.093 -6.427 4.829 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 0.547 -5.323 6.898 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -0.726 -5.139 5.790 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -0.865 -6.251 7.065 1.00 0.00 H new ATOM 110 N LEU A 9 0.995 -5.072 0.409 1.00 0.00 N ATOM 111 CA LEU A 9 1.870 -4.054 -0.152 1.00 0.00 C ATOM 112 C LEU A 9 1.342 -2.671 0.201 1.00 0.00 C ATOM 113 O LEU A 9 0.779 -1.967 -0.642 1.00 0.00 O ATOM 114 CB LEU A 9 1.966 -4.219 -1.668 1.00 0.00 C ATOM 115 CG LEU A 9 2.510 -5.570 -2.129 1.00 0.00 C ATOM 116 CD1 LEU A 9 2.383 -5.712 -3.637 1.00 0.00 C ATOM 117 CD2 LEU A 9 3.961 -5.735 -1.699 1.00 0.00 C ATOM 0 H LEU A 9 0.342 -5.477 -0.262 1.00 0.00 H new ATOM 0 HA LEU A 9 2.868 -4.168 0.270 1.00 0.00 H new ATOM 0 HB2 LEU A 9 0.975 -4.075 -2.099 1.00 0.00 H new ATOM 0 HB3 LEU A 9 2.604 -3.430 -2.066 1.00 0.00 H new ATOM 0 HG LEU A 9 1.919 -6.356 -1.659 1.00 0.00 H new ATOM 0 HD11 LEU A 9 2.776 -6.681 -3.946 1.00 0.00 H new ATOM 0 HD12 LEU A 9 1.334 -5.638 -3.922 1.00 0.00 H new ATOM 0 HD13 LEU A 9 2.948 -4.919 -4.126 1.00 0.00 H new ATOM 0 HD21 LEU A 9 4.332 -6.703 -2.036 1.00 0.00 H new ATOM 0 HD22 LEU A 9 4.564 -4.941 -2.141 1.00 0.00 H new ATOM 0 HD23 LEU A 9 4.027 -5.679 -0.612 1.00 0.00 H new ATOM 129 N CYS A 10 1.497 -2.307 1.460 1.00 0.00 N ATOM 130 CA CYS A 10 1.017 -1.027 1.956 1.00 0.00 C ATOM 131 C CYS A 10 1.961 0.101 1.550 1.00 0.00 C ATOM 132 O CYS A 10 3.168 0.022 1.769 1.00 0.00 O ATOM 133 CB CYS A 10 0.882 -1.062 3.484 1.00 0.00 C ATOM 134 SG CYS A 10 -0.238 -2.354 4.150 1.00 0.00 S ATOM 0 H CYS A 10 1.956 -2.884 2.165 1.00 0.00 H new ATOM 0 HA CYS A 10 0.038 -0.841 1.514 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.872 -1.207 3.915 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.527 -0.089 3.822 1.00 0.00 H new ATOM 139 N HIS A 11 1.397 1.146 0.954 1.00 0.00 N ATOM 140 CA HIS A 11 2.165 2.302 0.506 1.00 0.00 C ATOM 141 C HIS A 11 1.220 3.421 0.079 1.00 0.00 C ATOM 142 O HIS A 11 0.192 3.161 -0.542 1.00 0.00 O ATOM 143 CB HIS A 11 3.127 1.937 -0.647 1.00 0.00 C ATOM 144 CG HIS A 11 2.487 1.314 -1.864 1.00 0.00 C ATOM 145 ND1 HIS A 11 3.193 1.044 -3.019 1.00 0.00 N ATOM 146 CD2 HIS A 11 1.218 0.896 -2.102 1.00 0.00 C ATOM 147 CE1 HIS A 11 2.389 0.492 -3.909 1.00 0.00 C ATOM 148 NE2 HIS A 11 1.187 0.389 -3.378 1.00 0.00 N ATOM 0 H HIS A 11 0.396 1.216 0.768 1.00 0.00 H new ATOM 0 HA HIS A 11 2.774 2.646 1.342 1.00 0.00 H new ATOM 0 HB2 HIS A 11 3.651 2.841 -0.958 1.00 0.00 H new ATOM 0 HB3 HIS A 11 3.880 1.248 -0.263 1.00 0.00 H new ATOM 0 HD2 HIS A 11 0.386 0.952 -1.415 1.00 0.00 H new ATOM 0 HE1 HIS A 11 2.669 0.178 -4.904 1.00 0.00 H new ATOM 0 HE2 HIS A 11 0.367 -0.004 -3.840 1.00 0.00 H new HETATM 156 N HYP A 12 1.538 4.677 0.415 1.00 0.00 N HETATM 157 CA HYP A 12 0.674 5.806 0.049 1.00 0.00 C HETATM 158 C HYP A 12 0.484 5.911 -1.458 1.00 0.00 C HETATM 159 O HYP A 12 1.425 5.710 -2.226 1.00 0.00 O HETATM 160 CB HYP A 12 1.407 7.042 0.573 1.00 0.00 C HETATM 161 CG HYP A 12 2.472 6.508 1.470 1.00 0.00 C HETATM 162 CD HYP A 12 2.810 5.134 0.990 1.00 0.00 C HETATM 163 OD1 HYP A 12 2.022 6.408 2.804 1.00 0.00 O HETATM 0 HD23 HYP A 12 3.142 4.490 1.804 1.00 0.00 H new HETATM 0 HD22 HYP A 12 3.609 5.148 0.249 1.00 0.00 H new HETATM 0 HG HYP A 12 3.330 7.180 1.446 1.00 0.00 H new HETATM 0 HD1 HYP A 12 2.742 6.053 3.366 1.00 0.00 H new HETATM 0 HB3 HYP A 12 1.834 7.623 -0.244 1.00 0.00 H new HETATM 0 HB2 HYP A 12 0.730 7.703 1.114 1.00 0.00 H new HETATM 0 HA HYP A 12 -0.325 5.692 0.470 1.00 0.00 H new ATOM 171 N CYS A 13 -0.735 6.223 -1.865 1.00 0.00 N ATOM 172 CA CYS A 13 -1.064 6.357 -3.279 1.00 0.00 C ATOM 173 C CYS A 13 -0.423 7.608 -3.876 1.00 0.00 C ATOM 174 O CYS A 13 -0.207 7.692 -5.083 1.00 0.00 O ATOM 175 CB CYS A 13 -2.581 6.408 -3.480 1.00 0.00 C ATOM 176 SG CYS A 13 -3.374 4.781 -3.709 1.00 0.00 S ATOM 0 H CYS A 13 -1.519 6.390 -1.234 1.00 0.00 H new ATOM 0 HA CYS A 13 -0.667 5.482 -3.794 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -3.032 6.899 -2.617 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -2.798 7.029 -4.349 1.00 0.00 H new HETATM 181 N NH2 A 14 -0.125 8.583 -3.029 1.00 0.00 N TER 184 NH2 A 14