USER MOD reduce.3.24.130724 H: found=0, std=0, add=97, rem=0, adj=3 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 162:sc= -0.0836 USER MOD Set 1.2: A 6 CYS SG : rot -70:sc= -0.108 USER MOD Set 1.3: A 16 CYS SG : rot 180:sc=0.000304 USER MOD Single : A 5 ASN : amide:sc= 0 K(o=0,f=-0.83) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 HIS : no HD1:sc= -0.234 K(o=-0.23,f=-1.2) USER MOD Single : A 15 ASN : amide:sc= 0 X(o=0,f=-0.18) USER MOD ----------------------------------------------------------------- ATOM 41 N CYS A 3 0.319 3.009 2.531 1.00 0.00 N ATOM 42 CA CYS A 3 0.222 2.445 1.183 1.00 0.00 C ATOM 43 C CYS A 3 -0.338 3.454 0.224 1.00 0.00 C ATOM 44 O CYS A 3 -1.352 3.971 0.402 1.00 0.00 O ATOM 45 CB CYS A 3 -0.641 1.163 1.213 1.00 0.00 C ATOM 46 SG CYS A 3 -0.639 0.257 -0.347 1.00 0.00 S ATOM 0 HA CYS A 3 1.221 2.182 0.836 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.277 0.508 2.005 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.667 1.431 1.467 1.00 0.00 H new ATOM 0 HG CYS A 3 -1.047 -0.960 -0.142 1.00 0.00 H new ATOM 51 N PHE A 4 0.389 3.695 -0.806 1.00 0.00 N ATOM 52 CA PHE A 4 0.021 4.477 -1.992 1.00 0.00 C ATOM 53 C PHE A 4 -1.309 4.060 -2.542 1.00 0.00 C ATOM 54 O PHE A 4 -2.202 4.789 -2.630 1.00 0.00 O ATOM 55 CB PHE A 4 1.110 4.416 -3.100 1.00 0.00 C ATOM 56 CG PHE A 4 1.502 5.782 -3.593 1.00 0.00 C ATOM 57 CD1 PHE A 4 0.585 6.710 -4.086 1.00 0.00 C ATOM 58 CD2 PHE A 4 2.854 6.129 -3.520 1.00 0.00 C ATOM 59 CE1 PHE A 4 0.992 8.009 -4.410 1.00 0.00 C ATOM 60 CE2 PHE A 4 3.264 7.433 -3.753 1.00 0.00 C ATOM 61 CZ PHE A 4 2.336 8.372 -4.209 1.00 0.00 C ATOM 0 H PHE A 4 1.340 3.333 -0.874 1.00 0.00 H new ATOM 0 HA PHE A 4 -0.056 5.513 -1.661 1.00 0.00 H new ATOM 0 HB2 PHE A 4 1.992 3.906 -2.712 1.00 0.00 H new ATOM 0 HB3 PHE A 4 0.741 3.823 -3.937 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -0.448 6.424 -4.219 1.00 0.00 H new ATOM 0 HD2 PHE A 4 3.587 5.373 -3.280 1.00 0.00 H new ATOM 0 HE1 PHE A 4 0.285 8.722 -4.808 1.00 0.00 H new ATOM 0 HE2 PHE A 4 4.291 7.720 -3.583 1.00 0.00 H new ATOM 0 HZ PHE A 4 2.653 9.385 -4.409 1.00 0.00 H new ATOM 71 N ASN A 5 -1.384 2.830 -2.920 1.00 0.00 N ATOM 72 CA ASN A 5 -2.470 2.226 -3.717 1.00 0.00 C ATOM 73 C ASN A 5 -3.748 2.313 -2.957 1.00 0.00 C ATOM 74 O ASN A 5 -4.726 2.719 -3.416 1.00 0.00 O ATOM 75 CB ASN A 5 -2.058 0.826 -4.185 1.00 0.00 C ATOM 76 CG ASN A 5 -3.090 0.165 -5.073 1.00 0.00 C ATOM 77 OD1 ASN A 5 -3.842 0.845 -5.790 1.00 0.00 O ATOM 78 ND2 ASN A 5 -3.141 -1.167 -5.037 1.00 0.00 N ATOM 0 H ASN A 5 -0.659 2.153 -2.681 1.00 0.00 H new ATOM 0 HA ASN A 5 -2.651 2.778 -4.639 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -1.114 0.894 -4.725 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -1.882 0.196 -3.313 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -3.817 -1.667 -5.614 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -2.504 -1.686 -4.433 1.00 0.00 H new ATOM 85 N CYS A 6 -3.717 1.890 -1.710 1.00 0.00 N ATOM 86 CA CYS A 6 -4.853 1.495 -0.903 1.00 0.00 C ATOM 87 C CYS A 6 -5.152 2.278 0.311 1.00 0.00 C ATOM 88 O CYS A 6 -6.145 2.054 0.897 1.00 0.00 O ATOM 89 CB CYS A 6 -4.871 -0.028 -0.666 1.00 0.00 C ATOM 90 SG CYS A 6 -4.028 -0.572 0.829 1.00 0.00 S ATOM 0 H CYS A 6 -2.838 1.808 -1.199 1.00 0.00 H new ATOM 0 HA CYS A 6 -5.702 1.770 -1.528 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -5.908 -0.362 -0.623 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -4.413 -0.520 -1.524 1.00 0.00 H new ATOM 0 HG CYS A 6 -2.746 -0.411 0.687 1.00 0.00 H new ATOM 95 N GLY A 7 -4.340 3.183 0.705 1.00 0.00 N ATOM 96 CA GLY A 7 -4.517 4.120 1.819 1.00 0.00 C ATOM 97 C GLY A 7 -3.907 3.610 3.093 1.00 0.00 C ATOM 98 O GLY A 7 -3.417 4.313 3.871 1.00 0.00 O ATOM 0 H GLY A 7 -3.446 3.325 0.235 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -4.066 5.078 1.561 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -5.581 4.300 1.974 1.00 0.00 H new ATOM 102 N LYS A 8 -3.983 2.333 3.281 1.00 0.00 N ATOM 103 CA LYS A 8 -3.903 1.635 4.572 1.00 0.00 C ATOM 104 C LYS A 8 -2.615 1.944 5.282 1.00 0.00 C ATOM 105 O LYS A 8 -1.585 1.731 4.813 1.00 0.00 O ATOM 106 CB LYS A 8 -4.045 0.120 4.390 1.00 0.00 C ATOM 107 CG LYS A 8 -5.484 -0.343 4.169 1.00 0.00 C ATOM 108 CD LYS A 8 -5.913 -1.447 5.109 1.00 0.00 C ATOM 109 CE LYS A 8 -6.679 -2.547 4.438 1.00 0.00 C ATOM 110 NZ LYS A 8 -5.924 -3.508 3.825 1.00 0.00 N ATOM 0 H LYS A 8 -4.111 1.687 2.502 1.00 0.00 H new ATOM 0 HA LYS A 8 -4.731 1.994 5.184 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -3.438 -0.193 3.540 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -3.643 -0.381 5.270 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -6.154 0.508 4.291 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -5.592 -0.689 3.141 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -5.029 -1.870 5.585 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -6.528 -1.019 5.901 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -7.313 -3.029 5.182 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -7.341 -2.103 3.695 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -6.549 -4.218 3.394 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -5.337 -3.070 3.087 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -5.310 -3.968 4.527 1.00 0.00 H new ATOM 124 N GLU A 9 -2.738 2.454 6.467 1.00 0.00 N ATOM 125 CA GLU A 9 -1.712 2.498 7.509 1.00 0.00 C ATOM 126 C GLU A 9 -1.121 1.129 7.732 1.00 0.00 C ATOM 127 O GLU A 9 -1.569 0.388 8.488 1.00 0.00 O ATOM 128 CB GLU A 9 -2.362 3.070 8.773 1.00 0.00 C ATOM 129 CG GLU A 9 -3.164 2.347 9.689 1.00 0.00 C ATOM 130 CD GLU A 9 -4.347 1.609 9.139 1.00 0.00 C ATOM 131 OE1 GLU A 9 -5.035 2.321 8.375 1.00 0.00 O ATOM 132 OE2 GLU A 9 -4.615 0.449 9.402 1.00 0.00 O ATOM 0 H GLU A 9 -3.611 2.885 6.771 1.00 0.00 H new ATOM 0 HA GLU A 9 -0.881 3.138 7.214 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -1.546 3.490 9.361 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -2.976 3.906 8.438 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -2.525 1.626 10.200 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -3.524 3.045 10.445 1.00 0.00 H new ATOM 139 N GLY A 10 -0.091 0.848 7.002 1.00 0.00 N ATOM 140 CA GLY A 10 0.741 -0.352 7.109 1.00 0.00 C ATOM 141 C GLY A 10 1.875 -0.345 6.128 1.00 0.00 C ATOM 142 O GLY A 10 2.962 -0.076 6.416 1.00 0.00 O ATOM 0 H GLY A 10 0.229 1.475 6.264 1.00 0.00 H new ATOM 0 HA2 GLY A 10 1.139 -0.427 8.121 1.00 0.00 H new ATOM 0 HA3 GLY A 10 0.125 -1.235 6.943 1.00 0.00 H new ATOM 146 N HIS A 11 1.569 -0.723 4.928 1.00 0.00 N ATOM 147 CA HIS A 11 2.470 -1.386 3.965 1.00 0.00 C ATOM 148 C HIS A 11 2.683 -0.532 2.753 1.00 0.00 C ATOM 149 O HIS A 11 1.982 0.348 2.502 1.00 0.00 O ATOM 150 CB HIS A 11 1.920 -2.784 3.552 1.00 0.00 C ATOM 151 CG HIS A 11 0.430 -2.779 3.393 1.00 0.00 C ATOM 152 ND1 HIS A 11 -0.459 -2.783 4.437 1.00 0.00 N ATOM 153 CD2 HIS A 11 -0.320 -2.769 2.262 1.00 0.00 C ATOM 154 CE1 HIS A 11 -1.689 -2.884 3.956 1.00 0.00 C ATOM 155 NE2 HIS A 11 -1.631 -2.864 2.645 1.00 0.00 N ATOM 0 H HIS A 11 0.634 -0.581 4.546 1.00 0.00 H new ATOM 0 HA HIS A 11 3.431 -1.529 4.459 1.00 0.00 H new ATOM 0 HB2 HIS A 11 2.383 -3.093 2.615 1.00 0.00 H new ATOM 0 HB3 HIS A 11 2.201 -3.521 4.305 1.00 0.00 H new ATOM 0 HD2 HIS A 11 0.048 -2.699 1.249 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -2.590 -2.969 4.545 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -2.432 -2.911 2.015 1.00 0.00 H new ATOM 164 N ILE A 12 3.710 -0.836 2.010 1.00 0.00 N ATOM 165 CA ILE A 12 4.023 -0.277 0.711 1.00 0.00 C ATOM 166 C ILE A 12 3.222 -0.958 -0.385 1.00 0.00 C ATOM 167 O ILE A 12 2.746 -1.989 -0.258 1.00 0.00 O ATOM 168 CB ILE A 12 5.555 -0.234 0.383 1.00 0.00 C ATOM 169 CG1 ILE A 12 6.238 -1.572 0.683 1.00 0.00 C ATOM 170 CG2 ILE A 12 6.282 0.975 1.018 1.00 0.00 C ATOM 171 CD1 ILE A 12 7.646 -1.747 0.038 1.00 0.00 C ATOM 0 H ILE A 12 4.400 -1.525 2.309 1.00 0.00 H new ATOM 0 HA ILE A 12 3.720 0.769 0.755 1.00 0.00 H new ATOM 0 HB ILE A 12 5.636 -0.077 -0.692 1.00 0.00 H new ATOM 0 HG12 ILE A 12 6.333 -1.681 1.763 1.00 0.00 H new ATOM 0 HG13 ILE A 12 5.592 -2.379 0.337 1.00 0.00 H new ATOM 0 HG21 ILE A 12 7.339 0.945 0.752 1.00 0.00 H new ATOM 0 HG22 ILE A 12 5.841 1.900 0.648 1.00 0.00 H new ATOM 0 HG23 ILE A 12 6.179 0.933 2.102 1.00 0.00 H new ATOM 0 HD11 ILE A 12 8.050 -2.723 0.306 1.00 0.00 H new ATOM 0 HD12 ILE A 12 7.561 -1.674 -1.046 1.00 0.00 H new ATOM 0 HD13 ILE A 12 8.313 -0.966 0.403 1.00 0.00 H new ATOM 183 N ALA A 13 3.109 -0.268 -1.468 1.00 0.00 N ATOM 184 CA ALA A 13 2.196 -0.497 -2.582 1.00 0.00 C ATOM 185 C ALA A 13 2.569 -1.764 -3.342 1.00 0.00 C ATOM 186 O ALA A 13 1.777 -2.455 -3.799 1.00 0.00 O ATOM 187 CB ALA A 13 2.237 0.718 -3.531 1.00 0.00 C ATOM 0 H ALA A 13 3.698 0.549 -1.630 1.00 0.00 H new ATOM 0 HA ALA A 13 1.188 -0.624 -2.188 1.00 0.00 H new ATOM 0 HB1 ALA A 13 1.556 0.551 -4.365 1.00 0.00 H new ATOM 0 HB2 ALA A 13 1.934 1.614 -2.989 1.00 0.00 H new ATOM 0 HB3 ALA A 13 3.250 0.849 -3.911 1.00 0.00 H new ATOM 193 N ARG A 14 3.840 -1.889 -3.546 1.00 0.00 N ATOM 194 CA ARG A 14 4.407 -2.479 -4.795 1.00 0.00 C ATOM 195 C ARG A 14 3.922 -3.888 -4.930 1.00 0.00 C ATOM 196 O ARG A 14 3.725 -4.378 -5.952 1.00 0.00 O ATOM 197 CB ARG A 14 5.922 -2.384 -4.806 1.00 0.00 C ATOM 198 CG ARG A 14 6.496 -0.985 -4.646 1.00 0.00 C ATOM 199 CD ARG A 14 6.202 -0.116 -5.817 1.00 0.00 C ATOM 200 NE ARG A 14 5.699 -0.864 -6.959 1.00 0.00 N ATOM 201 CZ ARG A 14 6.487 -1.508 -7.822 1.00 0.00 C ATOM 202 NH1 ARG A 14 7.792 -1.640 -7.606 1.00 0.00 N ATOM 203 NH2 ARG A 14 5.953 -2.041 -8.921 1.00 0.00 N ATOM 0 H ARG A 14 4.547 -1.595 -2.872 1.00 0.00 H new ATOM 0 HA ARG A 14 4.063 -1.912 -5.660 1.00 0.00 H new ATOM 0 HB2 ARG A 14 6.313 -3.011 -4.005 1.00 0.00 H new ATOM 0 HB3 ARG A 14 6.287 -2.802 -5.744 1.00 0.00 H new ATOM 0 HG2 ARG A 14 6.087 -0.528 -3.745 1.00 0.00 H new ATOM 0 HG3 ARG A 14 7.575 -1.051 -4.508 1.00 0.00 H new ATOM 0 HD2 ARG A 14 5.469 0.638 -5.530 1.00 0.00 H new ATOM 0 HD3 ARG A 14 7.109 0.415 -6.107 1.00 0.00 H new ATOM 0 HE ARG A 14 4.690 -0.898 -7.108 1.00 0.00 H new ATOM 0 HH11 ARG A 14 8.212 -1.244 -6.765 1.00 0.00 H new ATOM 0 HH12 ARG A 14 8.373 -2.137 -8.281 1.00 0.00 H new ATOM 0 HH21 ARG A 14 4.952 -1.954 -9.095 1.00 0.00 H new ATOM 0 HH22 ARG A 14 6.546 -2.536 -9.588 1.00 0.00 H new ATOM 217 N ASN A 15 3.730 -4.527 -3.807 1.00 0.00 N ATOM 218 CA ASN A 15 3.221 -5.884 -3.656 1.00 0.00 C ATOM 219 C ASN A 15 2.218 -6.055 -2.557 1.00 0.00 C ATOM 220 O ASN A 15 1.974 -7.095 -2.104 1.00 0.00 O ATOM 221 CB ASN A 15 4.387 -6.888 -3.619 1.00 0.00 C ATOM 222 CG ASN A 15 4.770 -7.385 -4.995 1.00 0.00 C ATOM 223 OD1 ASN A 15 5.414 -6.667 -5.777 1.00 0.00 O ATOM 224 ND2 ASN A 15 4.376 -8.620 -5.311 1.00 0.00 N ATOM 0 H ASN A 15 3.936 -4.093 -2.907 1.00 0.00 H new ATOM 0 HA ASN A 15 2.628 -6.107 -4.543 1.00 0.00 H new ATOM 0 HB2 ASN A 15 5.252 -6.417 -3.153 1.00 0.00 H new ATOM 0 HB3 ASN A 15 4.111 -7.737 -2.994 1.00 0.00 H new ATOM 0 HD21 ASN A 15 4.602 -9.009 -6.226 1.00 0.00 H new ATOM 0 HD22 ASN A 15 3.848 -9.175 -4.637 1.00 0.00 H new ATOM 231 N CYS A 16 1.617 -4.998 -2.153 1.00 0.00 N ATOM 232 CA CYS A 16 0.311 -4.893 -1.487 1.00 0.00 C ATOM 233 C CYS A 16 -0.596 -6.025 -1.852 1.00 0.00 C ATOM 234 O CYS A 16 -0.682 -6.419 -2.935 1.00 0.00 O ATOM 235 CB CYS A 16 -0.295 -3.521 -1.870 1.00 0.00 C ATOM 236 SG CYS A 16 -1.994 -3.283 -1.355 1.00 0.00 S ATOM 0 H CYS A 16 2.043 -4.080 -2.278 1.00 0.00 H new ATOM 0 HA CYS A 16 0.436 -4.959 -0.406 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.317 -2.733 -1.431 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.238 -3.403 -2.952 1.00 0.00 H new ATOM 0 HG CYS A 16 -2.398 -2.104 -1.724 1.00 0.00 H new