USER MOD reduce.3.24.130724 H: found=0, std=0, add=97, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 95 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 Set 1.1: A 3 CYS SG : rot -150:sc= -0.247 USER MOD Set 1.2: A 6 CYS SG : rot -135:sc= 0.201 USER MOD Set 1.3: A 11 HIS : no HD1:sc= -0.128 K(o=0.076,f=-0.86) USER MOD Set 1.4: A 16 CYS SG : rot -177:sc= 0.25 USER MOD Single : A 5 ASN : amide:sc= 0 K(o=0,f=-0.78) USER MOD Single : A 8 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.00848) USER MOD Single : A 15 ASN : amide:sc= -0.347 X(o=-0.35,f=-0.38) USER MOD ----------------------------------------------------------------- ATOM 41 N CYS A 3 0.342 3.022 2.508 1.00 0.00 N ATOM 42 CA CYS A 3 0.276 2.483 1.148 1.00 0.00 C ATOM 43 C CYS A 3 -0.245 3.526 0.199 1.00 0.00 C ATOM 44 O CYS A 3 -1.233 4.085 0.391 1.00 0.00 O ATOM 45 CB CYS A 3 -0.615 1.222 1.127 1.00 0.00 C ATOM 46 SG CYS A 3 -0.620 0.377 -0.467 1.00 0.00 S ATOM 0 HA CYS A 3 1.278 2.203 0.824 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.271 0.530 1.896 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.636 1.503 1.384 1.00 0.00 H new ATOM 0 HG CYS A 3 -1.762 -0.221 -0.637 1.00 0.00 H new ATOM 51 N PHE A 4 0.487 3.737 -0.832 1.00 0.00 N ATOM 52 CA PHE A 4 0.158 4.567 -1.997 1.00 0.00 C ATOM 53 C PHE A 4 -1.177 4.231 -2.577 1.00 0.00 C ATOM 54 O PHE A 4 -2.013 5.026 -2.713 1.00 0.00 O ATOM 55 CB PHE A 4 1.265 4.521 -3.087 1.00 0.00 C ATOM 56 CG PHE A 4 1.658 5.898 -3.548 1.00 0.00 C ATOM 57 CD1 PHE A 4 0.771 6.977 -3.566 1.00 0.00 C ATOM 58 CD2 PHE A 4 2.981 6.096 -3.947 1.00 0.00 C ATOM 59 CE1 PHE A 4 1.222 8.263 -3.886 1.00 0.00 C ATOM 60 CE2 PHE A 4 3.468 7.372 -4.183 1.00 0.00 C ATOM 61 CZ PHE A 4 2.585 8.456 -4.169 1.00 0.00 C ATOM 0 H PHE A 4 1.411 3.313 -0.918 1.00 0.00 H new ATOM 0 HA PHE A 4 0.105 5.591 -1.628 1.00 0.00 H new ATOM 0 HB2 PHE A 4 2.141 4.007 -2.693 1.00 0.00 H new ATOM 0 HB3 PHE A 4 0.911 3.940 -3.939 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -0.271 6.818 -3.331 1.00 0.00 H new ATOM 0 HD2 PHE A 4 3.633 5.244 -4.073 1.00 0.00 H new ATOM 0 HE1 PHE A 4 0.533 9.094 -3.915 1.00 0.00 H new ATOM 0 HE2 PHE A 4 4.519 7.527 -4.376 1.00 0.00 H new ATOM 0 HZ PHE A 4 2.953 9.450 -4.377 1.00 0.00 H new ATOM 71 N ASN A 5 -1.346 3.003 -2.920 1.00 0.00 N ATOM 72 CA ASN A 5 -2.460 2.462 -3.724 1.00 0.00 C ATOM 73 C ASN A 5 -3.733 2.536 -2.957 1.00 0.00 C ATOM 74 O ASN A 5 -4.699 3.013 -3.380 1.00 0.00 O ATOM 75 CB ASN A 5 -2.077 1.084 -4.275 1.00 0.00 C ATOM 76 CG ASN A 5 -3.120 0.487 -5.193 1.00 0.00 C ATOM 77 OD1 ASN A 5 -3.885 1.214 -5.847 1.00 0.00 O ATOM 78 ND2 ASN A 5 -3.164 -0.845 -5.256 1.00 0.00 N ATOM 0 H ASN A 5 -0.684 2.278 -2.644 1.00 0.00 H new ATOM 0 HA ASN A 5 -2.648 3.071 -4.608 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -1.134 1.168 -4.816 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -1.907 0.403 -3.441 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -3.846 -1.305 -5.859 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -2.516 -1.404 -4.701 1.00 0.00 H new ATOM 85 N CYS A 6 -3.718 2.009 -1.753 1.00 0.00 N ATOM 86 CA CYS A 6 -4.869 1.544 -0.999 1.00 0.00 C ATOM 87 C CYS A 6 -5.099 2.131 0.330 1.00 0.00 C ATOM 88 O CYS A 6 -5.959 1.695 1.004 1.00 0.00 O ATOM 89 CB CYS A 6 -4.894 -0.005 -0.971 1.00 0.00 C ATOM 90 SG CYS A 6 -4.017 -0.735 0.424 1.00 0.00 S ATOM 0 H CYS A 6 -2.846 1.884 -1.238 1.00 0.00 H new ATOM 0 HA CYS A 6 -5.724 1.931 -1.554 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -5.931 -0.340 -0.949 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -4.458 -0.381 -1.896 1.00 0.00 H new ATOM 0 HG CYS A 6 -3.289 -1.728 0.007 1.00 0.00 H new ATOM 95 N GLY A 7 -4.370 3.100 0.745 1.00 0.00 N ATOM 96 CA GLY A 7 -4.616 3.973 1.896 1.00 0.00 C ATOM 97 C GLY A 7 -3.991 3.464 3.160 1.00 0.00 C ATOM 98 O GLY A 7 -3.565 4.171 3.974 1.00 0.00 O ATOM 0 H GLY A 7 -3.504 3.347 0.265 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -4.227 4.968 1.680 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -5.691 4.076 2.044 1.00 0.00 H new ATOM 102 N LYS A 8 -3.979 2.183 3.312 1.00 0.00 N ATOM 103 CA LYS A 8 -3.885 1.441 4.577 1.00 0.00 C ATOM 104 C LYS A 8 -2.645 1.792 5.340 1.00 0.00 C ATOM 105 O LYS A 8 -1.590 1.541 4.947 1.00 0.00 O ATOM 106 CB LYS A 8 -3.942 -0.072 4.315 1.00 0.00 C ATOM 107 CG LYS A 8 -5.343 -0.564 3.942 1.00 0.00 C ATOM 108 CD LYS A 8 -5.722 -1.866 4.603 1.00 0.00 C ATOM 109 CE LYS A 8 -6.736 -2.663 3.836 1.00 0.00 C ATOM 110 NZ LYS A 8 -7.946 -2.055 3.645 1.00 0.00 N ATOM 0 H LYS A 8 -4.038 1.557 2.509 1.00 0.00 H new ATOM 0 HA LYS A 8 -4.739 1.729 5.190 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -3.250 -0.322 3.511 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -3.602 -0.602 5.205 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -6.072 0.199 4.216 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -5.400 -0.685 2.860 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -4.824 -2.470 4.736 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -6.115 -1.656 5.598 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -6.316 -2.909 2.861 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -6.902 -3.605 4.359 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -8.593 -2.713 3.166 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -8.347 -1.783 4.565 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -7.819 -1.206 3.058 1.00 0.00 H new ATOM 124 N GLU A 9 -2.831 2.391 6.475 1.00 0.00 N ATOM 125 CA GLU A 9 -1.831 2.638 7.512 1.00 0.00 C ATOM 126 C GLU A 9 -1.102 1.370 7.873 1.00 0.00 C ATOM 127 O GLU A 9 -1.384 0.741 8.794 1.00 0.00 O ATOM 128 CB GLU A 9 -2.544 3.276 8.706 1.00 0.00 C ATOM 129 CG GLU A 9 -3.269 2.593 9.711 1.00 0.00 C ATOM 130 CD GLU A 9 -4.342 1.646 9.270 1.00 0.00 C ATOM 131 OE1 GLU A 9 -5.203 2.203 8.555 1.00 0.00 O ATOM 132 OE2 GLU A 9 -4.381 0.464 9.569 1.00 0.00 O ATOM 0 H GLU A 9 -3.748 2.754 6.737 1.00 0.00 H new ATOM 0 HA GLU A 9 -1.062 3.323 7.154 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -1.779 3.847 9.233 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -3.242 3.996 8.280 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -2.557 2.034 10.318 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -3.726 3.339 10.361 1.00 0.00 H new ATOM 139 N GLY A 10 -0.145 1.035 7.067 1.00 0.00 N ATOM 140 CA GLY A 10 0.520 -0.270 7.019 1.00 0.00 C ATOM 141 C GLY A 10 1.714 -0.274 6.111 1.00 0.00 C ATOM 142 O GLY A 10 2.788 -0.038 6.468 1.00 0.00 O ATOM 0 H GLY A 10 0.229 1.687 6.378 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.832 -0.552 8.025 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.191 -1.024 6.682 1.00 0.00 H new ATOM 146 N HIS A 11 1.479 -0.630 4.890 1.00 0.00 N ATOM 147 CA HIS A 11 2.419 -1.327 3.981 1.00 0.00 C ATOM 148 C HIS A 11 2.644 -0.533 2.736 1.00 0.00 C ATOM 149 O HIS A 11 1.962 0.356 2.451 1.00 0.00 O ATOM 150 CB HIS A 11 1.882 -2.750 3.644 1.00 0.00 C ATOM 151 CG HIS A 11 0.402 -2.750 3.395 1.00 0.00 C ATOM 152 ND1 HIS A 11 -0.556 -2.722 4.382 1.00 0.00 N ATOM 153 CD2 HIS A 11 -0.279 -2.789 2.223 1.00 0.00 C ATOM 154 CE1 HIS A 11 -1.736 -2.991 3.835 1.00 0.00 C ATOM 155 NE2 HIS A 11 -1.603 -2.967 2.527 1.00 0.00 N ATOM 0 H HIS A 11 0.580 -0.445 4.445 1.00 0.00 H new ATOM 0 HA HIS A 11 3.379 -1.430 4.487 1.00 0.00 H new ATOM 0 HB2 HIS A 11 2.397 -3.132 2.763 1.00 0.00 H new ATOM 0 HB3 HIS A 11 2.111 -3.428 4.466 1.00 0.00 H new ATOM 0 HD2 HIS A 11 0.144 -2.697 1.234 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -2.650 -3.195 4.373 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -2.360 -3.065 1.851 1.00 0.00 H new ATOM 164 N ILE A 12 3.670 -0.873 2.004 1.00 0.00 N ATOM 165 CA ILE A 12 3.997 -0.358 0.689 1.00 0.00 C ATOM 166 C ILE A 12 3.155 -1.023 -0.387 1.00 0.00 C ATOM 167 O ILE A 12 2.620 -2.019 -0.224 1.00 0.00 O ATOM 168 CB ILE A 12 5.520 -0.373 0.346 1.00 0.00 C ATOM 169 CG1 ILE A 12 6.167 -1.733 0.626 1.00 0.00 C ATOM 170 CG2 ILE A 12 6.309 0.812 0.948 1.00 0.00 C ATOM 171 CD1 ILE A 12 7.585 -1.915 0.005 1.00 0.00 C ATOM 0 H ILE A 12 4.349 -1.563 2.326 1.00 0.00 H new ATOM 0 HA ILE A 12 3.739 0.701 0.716 1.00 0.00 H new ATOM 0 HB ILE A 12 5.578 -0.221 -0.732 1.00 0.00 H new ATOM 0 HG12 ILE A 12 6.236 -1.873 1.705 1.00 0.00 H new ATOM 0 HG13 ILE A 12 5.514 -2.517 0.244 1.00 0.00 H new ATOM 0 HG21 ILE A 12 7.359 0.731 0.666 1.00 0.00 H new ATOM 0 HG22 ILE A 12 5.902 1.750 0.569 1.00 0.00 H new ATOM 0 HG23 ILE A 12 6.223 0.792 2.034 1.00 0.00 H new ATOM 0 HD11 ILE A 12 7.967 -2.905 0.253 1.00 0.00 H new ATOM 0 HD12 ILE A 12 7.524 -1.811 -1.078 1.00 0.00 H new ATOM 0 HD13 ILE A 12 8.258 -1.156 0.405 1.00 0.00 H new ATOM 183 N ALA A 13 3.081 -0.368 -1.496 1.00 0.00 N ATOM 184 CA ALA A 13 2.175 -0.598 -2.611 1.00 0.00 C ATOM 185 C ALA A 13 2.553 -1.834 -3.413 1.00 0.00 C ATOM 186 O ALA A 13 1.754 -2.497 -3.910 1.00 0.00 O ATOM 187 CB ALA A 13 2.170 0.644 -3.526 1.00 0.00 C ATOM 0 H ALA A 13 3.704 0.419 -1.679 1.00 0.00 H new ATOM 0 HA ALA A 13 1.179 -0.771 -2.205 1.00 0.00 H new ATOM 0 HB1 ALA A 13 1.492 0.476 -4.363 1.00 0.00 H new ATOM 0 HB2 ALA A 13 1.837 1.513 -2.958 1.00 0.00 H new ATOM 0 HB3 ALA A 13 3.177 0.821 -3.904 1.00 0.00 H new ATOM 193 N ARG A 14 3.822 -1.956 -3.636 1.00 0.00 N ATOM 194 CA ARG A 14 4.376 -2.509 -4.903 1.00 0.00 C ATOM 195 C ARG A 14 3.904 -3.921 -5.076 1.00 0.00 C ATOM 196 O ARG A 14 3.750 -4.402 -6.110 1.00 0.00 O ATOM 197 CB ARG A 14 5.870 -2.357 -5.018 1.00 0.00 C ATOM 198 CG ARG A 14 6.656 -2.272 -3.715 1.00 0.00 C ATOM 199 CD ARG A 14 7.885 -3.113 -3.756 1.00 0.00 C ATOM 200 NE ARG A 14 9.099 -2.338 -3.529 1.00 0.00 N ATOM 201 CZ ARG A 14 10.130 -2.793 -2.812 1.00 0.00 C ATOM 202 NH1 ARG A 14 10.197 -4.060 -2.415 1.00 0.00 N ATOM 203 NH2 ARG A 14 11.117 -1.956 -2.489 1.00 0.00 N ATOM 0 H ARG A 14 4.536 -1.683 -2.961 1.00 0.00 H new ATOM 0 HA ARG A 14 3.992 -1.917 -5.733 1.00 0.00 H new ATOM 0 HB2 ARG A 14 6.254 -3.201 -5.591 1.00 0.00 H new ATOM 0 HB3 ARG A 14 6.076 -1.457 -5.598 1.00 0.00 H new ATOM 0 HG2 ARG A 14 6.931 -1.235 -3.523 1.00 0.00 H new ATOM 0 HG3 ARG A 14 6.023 -2.592 -2.887 1.00 0.00 H new ATOM 0 HD2 ARG A 14 7.811 -3.896 -3.001 1.00 0.00 H new ATOM 0 HD3 ARG A 14 7.950 -3.609 -4.724 1.00 0.00 H new ATOM 0 HE ARG A 14 9.164 -1.405 -3.937 1.00 0.00 H new ATOM 0 HH11 ARG A 14 9.450 -4.711 -2.657 1.00 0.00 H new ATOM 0 HH12 ARG A 14 10.996 -4.382 -1.868 1.00 0.00 H new ATOM 0 HH21 ARG A 14 11.078 -0.982 -2.789 1.00 0.00 H new ATOM 0 HH22 ARG A 14 11.910 -2.290 -1.942 1.00 0.00 H new ATOM 217 N ASN A 15 3.671 -4.558 -3.967 1.00 0.00 N ATOM 218 CA ASN A 15 3.124 -5.922 -3.849 1.00 0.00 C ATOM 219 C ASN A 15 2.276 -6.100 -2.615 1.00 0.00 C ATOM 220 O ASN A 15 2.100 -7.120 -2.095 1.00 0.00 O ATOM 221 CB ASN A 15 4.226 -6.935 -4.072 1.00 0.00 C ATOM 222 CG ASN A 15 4.732 -7.634 -2.816 1.00 0.00 C ATOM 223 OD1 ASN A 15 5.181 -6.981 -1.868 1.00 0.00 O ATOM 224 ND2 ASN A 15 4.654 -8.964 -2.816 1.00 0.00 N ATOM 0 H ASN A 15 3.860 -4.137 -3.058 1.00 0.00 H new ATOM 0 HA ASN A 15 2.402 -6.107 -4.644 1.00 0.00 H new ATOM 0 HB2 ASN A 15 3.866 -7.692 -4.769 1.00 0.00 H new ATOM 0 HB3 ASN A 15 5.066 -6.434 -4.552 1.00 0.00 H new ATOM 0 HD21 ASN A 15 4.974 -9.494 -2.005 1.00 0.00 H new ATOM 0 HD22 ASN A 15 4.274 -9.453 -3.627 1.00 0.00 H new ATOM 231 N CYS A 16 1.648 -5.048 -2.215 1.00 0.00 N ATOM 232 CA CYS A 16 0.403 -4.956 -1.447 1.00 0.00 C ATOM 233 C CYS A 16 -0.483 -6.150 -1.651 1.00 0.00 C ATOM 234 O CYS A 16 -0.525 -6.728 -2.646 1.00 0.00 O ATOM 235 CB CYS A 16 -0.308 -3.644 -1.842 1.00 0.00 C ATOM 236 SG CYS A 16 -2.001 -3.502 -1.262 1.00 0.00 S ATOM 0 H CYS A 16 2.014 -4.120 -2.429 1.00 0.00 H new ATOM 0 HA CYS A 16 0.637 -4.946 -0.383 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.267 -2.804 -1.452 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.302 -3.557 -2.928 1.00 0.00 H new ATOM 0 HG CYS A 16 -2.519 -2.393 -1.701 1.00 0.00 H new