USER MOD reduce.3.24.130724 H: found=0, std=0, add=97, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 94 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 -50:sc= -0.493 USER MOD Set 1.2: A 6 CYS SG : rot -74:sc= 0.161 USER MOD Set 1.3: A 11 HIS : no HE2:sc= -0.562 K(o=-0.72,f=-2.4) USER MOD Set 1.4: A 16 CYS SG : rot 79:sc= 0.176 USER MOD Single : A 5 ASN : amide:sc= -0.0614 K(o=-0.061,f=-1.1) USER MOD Single : A 8 LYS NZ :NH3+ 159:sc= 0 (180deg=-0.538) USER MOD Single : A 15 ASN : amide:sc= -0.451 X(o=-0.45,f=-0.92) USER MOD ----------------------------------------------------------------- ATOM 41 N CYS A 3 1.315 -1.256 2.389 1.00 0.00 N ATOM 42 CA CYS A 3 1.500 -0.882 0.972 1.00 0.00 C ATOM 43 C CYS A 3 2.819 -1.365 0.463 1.00 0.00 C ATOM 44 O CYS A 3 3.815 -0.877 0.778 1.00 0.00 O ATOM 45 CB CYS A 3 1.344 0.640 0.838 1.00 0.00 C ATOM 46 SG CYS A 3 1.213 1.231 -0.867 1.00 0.00 S ATOM 0 HA CYS A 3 0.740 -1.362 0.356 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.455 0.952 1.387 1.00 0.00 H new ATOM 0 HB3 CYS A 3 2.198 1.124 1.313 1.00 0.00 H new ATOM 0 HG CYS A 3 2.178 0.726 -1.577 1.00 0.00 H new ATOM 51 N PHE A 4 2.778 -2.365 -0.340 1.00 0.00 N ATOM 52 CA PHE A 4 3.870 -2.999 -1.071 1.00 0.00 C ATOM 53 C PHE A 4 4.932 -2.038 -1.504 1.00 0.00 C ATOM 54 O PHE A 4 6.056 -2.201 -1.266 1.00 0.00 O ATOM 55 CB PHE A 4 3.341 -3.798 -2.306 1.00 0.00 C ATOM 56 CG PHE A 4 4.046 -5.112 -2.470 1.00 0.00 C ATOM 57 CD1 PHE A 4 3.724 -6.252 -1.734 1.00 0.00 C ATOM 58 CD2 PHE A 4 5.072 -5.174 -3.416 1.00 0.00 C ATOM 59 CE1 PHE A 4 4.433 -7.443 -1.921 1.00 0.00 C ATOM 60 CE2 PHE A 4 5.766 -6.353 -3.640 1.00 0.00 C ATOM 61 CZ PHE A 4 5.464 -7.482 -2.875 1.00 0.00 C ATOM 0 H PHE A 4 1.890 -2.827 -0.538 1.00 0.00 H new ATOM 0 HA PHE A 4 4.330 -3.690 -0.365 1.00 0.00 H new ATOM 0 HB2 PHE A 4 2.271 -3.972 -2.194 1.00 0.00 H new ATOM 0 HB3 PHE A 4 3.473 -3.201 -3.208 1.00 0.00 H new ATOM 0 HD1 PHE A 4 2.920 -6.215 -1.014 1.00 0.00 H new ATOM 0 HD2 PHE A 4 5.328 -4.290 -3.981 1.00 0.00 H new ATOM 0 HE1 PHE A 4 4.191 -8.321 -1.340 1.00 0.00 H new ATOM 0 HE2 PHE A 4 6.533 -6.398 -4.399 1.00 0.00 H new ATOM 0 HZ PHE A 4 6.027 -8.392 -3.018 1.00 0.00 H new ATOM 71 N ASN A 5 4.516 -1.016 -2.165 1.00 0.00 N ATOM 72 CA ASN A 5 5.349 0.020 -2.804 1.00 0.00 C ATOM 73 C ASN A 5 5.933 0.908 -1.762 1.00 0.00 C ATOM 74 O ASN A 5 7.074 1.001 -1.578 1.00 0.00 O ATOM 75 CB ASN A 5 4.573 0.692 -3.938 1.00 0.00 C ATOM 76 CG ASN A 5 5.432 1.582 -4.810 1.00 0.00 C ATOM 77 OD1 ASN A 5 6.626 1.308 -5.016 1.00 0.00 O ATOM 78 ND2 ASN A 5 4.838 2.655 -5.333 1.00 0.00 N ATOM 0 H ASN A 5 3.520 -0.842 -2.300 1.00 0.00 H new ATOM 0 HA ASN A 5 6.218 -0.406 -3.305 1.00 0.00 H new ATOM 0 HB2 ASN A 5 4.113 -0.077 -4.559 1.00 0.00 H new ATOM 0 HB3 ASN A 5 3.763 1.285 -3.513 1.00 0.00 H new ATOM 0 HD21 ASN A 5 5.367 3.291 -5.930 1.00 0.00 H new ATOM 0 HD22 ASN A 5 3.854 2.840 -5.136 1.00 0.00 H new ATOM 85 N CYS A 6 5.085 1.621 -1.058 1.00 0.00 N ATOM 86 CA CYS A 6 5.368 2.897 -0.409 1.00 0.00 C ATOM 87 C CYS A 6 5.605 2.827 1.056 1.00 0.00 C ATOM 88 O CYS A 6 5.947 3.775 1.637 1.00 0.00 O ATOM 89 CB CYS A 6 4.396 4.002 -0.828 1.00 0.00 C ATOM 90 SG CYS A 6 2.978 4.256 0.240 1.00 0.00 S ATOM 0 H CYS A 6 4.123 1.316 -0.910 1.00 0.00 H new ATOM 0 HA CYS A 6 6.344 3.187 -0.799 1.00 0.00 H new ATOM 0 HB2 CYS A 6 4.949 4.939 -0.892 1.00 0.00 H new ATOM 0 HB3 CYS A 6 4.034 3.777 -1.831 1.00 0.00 H new ATOM 0 HG CYS A 6 2.125 3.291 0.065 1.00 0.00 H new ATOM 95 N GLY A 7 5.428 1.698 1.647 1.00 0.00 N ATOM 96 CA GLY A 7 5.734 1.372 3.042 1.00 0.00 C ATOM 97 C GLY A 7 4.570 1.606 3.960 1.00 0.00 C ATOM 98 O GLY A 7 4.403 0.996 4.931 1.00 0.00 O ATOM 0 H GLY A 7 5.036 0.899 1.149 1.00 0.00 H new ATOM 0 HA2 GLY A 7 6.040 0.328 3.108 1.00 0.00 H new ATOM 0 HA3 GLY A 7 6.580 1.973 3.374 1.00 0.00 H new ATOM 102 N LYS A 8 3.770 2.572 3.619 1.00 0.00 N ATOM 103 CA LYS A 8 2.916 3.343 4.540 1.00 0.00 C ATOM 104 C LYS A 8 1.667 2.587 4.892 1.00 0.00 C ATOM 105 O LYS A 8 0.899 2.304 4.078 1.00 0.00 O ATOM 106 CB LYS A 8 2.601 4.741 4.041 1.00 0.00 C ATOM 107 CG LYS A 8 3.659 5.779 4.489 1.00 0.00 C ATOM 108 CD LYS A 8 3.723 5.990 5.967 1.00 0.00 C ATOM 109 CE LYS A 8 2.769 7.028 6.490 1.00 0.00 C ATOM 110 NZ LYS A 8 1.480 6.608 6.658 1.00 0.00 N ATOM 0 H LYS A 8 3.674 2.876 2.650 1.00 0.00 H new ATOM 0 HA LYS A 8 3.499 3.476 5.452 1.00 0.00 H new ATOM 0 HB2 LYS A 8 2.544 4.731 2.953 1.00 0.00 H new ATOM 0 HB3 LYS A 8 1.621 5.043 4.409 1.00 0.00 H new ATOM 0 HG2 LYS A 8 4.639 5.457 4.136 1.00 0.00 H new ATOM 0 HG3 LYS A 8 3.444 6.732 4.006 1.00 0.00 H new ATOM 0 HD2 LYS A 8 3.519 5.043 6.466 1.00 0.00 H new ATOM 0 HD3 LYS A 8 4.739 6.280 6.236 1.00 0.00 H new ATOM 0 HE2 LYS A 8 3.143 7.391 7.448 1.00 0.00 H new ATOM 0 HE3 LYS A 8 2.770 7.876 5.805 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 0.995 7.237 7.329 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 0.986 6.630 5.743 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 1.477 5.637 7.030 1.00 0.00 H new ATOM 124 N GLU A 9 1.530 2.263 6.144 1.00 0.00 N ATOM 125 CA GLU A 9 0.348 1.638 6.737 1.00 0.00 C ATOM 126 C GLU A 9 -0.912 2.278 6.196 1.00 0.00 C ATOM 127 O GLU A 9 -1.151 3.390 6.377 1.00 0.00 O ATOM 128 CB GLU A 9 0.398 1.719 8.254 1.00 0.00 C ATOM 129 CG GLU A 9 -0.371 2.560 9.102 1.00 0.00 C ATOM 130 CD GLU A 9 -1.543 1.930 9.813 1.00 0.00 C ATOM 131 OE1 GLU A 9 -2.433 1.577 9.009 1.00 0.00 O ATOM 132 OE2 GLU A 9 -1.621 1.788 11.016 1.00 0.00 O ATOM 0 H GLU A 9 2.268 2.429 6.828 1.00 0.00 H new ATOM 0 HA GLU A 9 0.338 0.583 6.463 1.00 0.00 H new ATOM 0 HB2 GLU A 9 0.201 0.705 8.602 1.00 0.00 H new ATOM 0 HB3 GLU A 9 1.437 1.943 8.495 1.00 0.00 H new ATOM 0 HG2 GLU A 9 0.295 2.982 9.855 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -0.745 3.392 8.505 1.00 0.00 H new ATOM 139 N GLY A 10 -1.687 1.504 5.507 1.00 0.00 N ATOM 140 CA GLY A 10 -3.099 1.744 5.217 1.00 0.00 C ATOM 141 C GLY A 10 -3.619 0.870 4.114 1.00 0.00 C ATOM 142 O GLY A 10 -4.529 0.167 4.244 1.00 0.00 O ATOM 0 H GLY A 10 -1.350 0.632 5.100 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -3.686 1.571 6.119 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -3.237 2.790 4.942 1.00 0.00 H new ATOM 146 N HIS A 11 -3.012 0.989 2.979 1.00 0.00 N ATOM 147 CA HIS A 11 -3.618 0.774 1.649 1.00 0.00 C ATOM 148 C HIS A 11 -2.734 -0.077 0.791 1.00 0.00 C ATOM 149 O HIS A 11 -1.603 -0.177 1.000 1.00 0.00 O ATOM 150 CB HIS A 11 -3.893 2.139 0.938 1.00 0.00 C ATOM 151 CG HIS A 11 -2.645 2.958 0.839 1.00 0.00 C ATOM 152 ND1 HIS A 11 -2.276 3.992 1.667 1.00 0.00 N ATOM 153 CD2 HIS A 11 -1.604 2.827 -0.036 1.00 0.00 C ATOM 154 CE1 HIS A 11 -0.969 4.203 1.533 1.00 0.00 C ATOM 155 NE2 HIS A 11 -0.570 3.605 0.427 1.00 0.00 N ATOM 0 H HIS A 11 -2.028 1.251 2.921 1.00 0.00 H new ATOM 0 HA HIS A 11 -4.566 0.256 1.796 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -4.293 1.958 -0.060 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -4.652 2.693 1.490 1.00 0.00 H new ATOM 0 HD1 HIS A 11 -2.901 4.512 2.283 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -1.595 2.221 -0.930 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -0.344 4.765 2.211 1.00 0.00 H new ATOM 163 N ILE A 12 -3.314 -0.694 -0.198 1.00 0.00 N ATOM 164 CA ILE A 12 -2.670 -1.529 -1.191 1.00 0.00 C ATOM 165 C ILE A 12 -2.023 -0.697 -2.283 1.00 0.00 C ATOM 166 O ILE A 12 -2.320 0.386 -2.504 1.00 0.00 O ATOM 167 CB ILE A 12 -3.598 -2.657 -1.770 1.00 0.00 C ATOM 168 CG1 ILE A 12 -4.981 -2.111 -2.133 1.00 0.00 C ATOM 169 CG2 ILE A 12 -3.658 -3.911 -0.864 1.00 0.00 C ATOM 170 CD1 ILE A 12 -5.808 -3.011 -3.101 1.00 0.00 C ATOM 0 H ILE A 12 -4.321 -0.627 -0.349 1.00 0.00 H new ATOM 0 HA ILE A 12 -1.876 -2.060 -0.666 1.00 0.00 H new ATOM 0 HB ILE A 12 -3.142 -3.000 -2.699 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -5.552 -1.969 -1.215 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -4.860 -1.128 -2.588 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -4.314 -4.655 -1.316 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -2.657 -4.329 -0.754 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -4.045 -3.633 0.116 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -6.772 -2.542 -3.300 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -5.264 -3.134 -4.038 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -5.967 -3.987 -2.643 1.00 0.00 H new ATOM 182 N ALA A 13 -1.086 -1.303 -2.928 1.00 0.00 N ATOM 183 CA ALA A 13 -0.061 -0.717 -3.785 1.00 0.00 C ATOM 184 C ALA A 13 -0.696 -0.150 -5.058 1.00 0.00 C ATOM 185 O ALA A 13 -0.283 0.779 -5.573 1.00 0.00 O ATOM 186 CB ALA A 13 0.968 -1.803 -4.160 1.00 0.00 C ATOM 0 H ALA A 13 -0.992 -2.317 -2.877 1.00 0.00 H new ATOM 0 HA ALA A 13 0.434 0.093 -3.249 1.00 0.00 H new ATOM 0 HB1 ALA A 13 1.736 -1.370 -4.801 1.00 0.00 H new ATOM 0 HB2 ALA A 13 1.430 -2.195 -3.254 1.00 0.00 H new ATOM 0 HB3 ALA A 13 0.466 -2.612 -4.691 1.00 0.00 H new ATOM 192 N ARG A 14 -1.581 -0.937 -5.571 1.00 0.00 N ATOM 193 CA ARG A 14 -1.800 -1.090 -7.041 1.00 0.00 C ATOM 194 C ARG A 14 -2.310 0.201 -7.598 1.00 0.00 C ATOM 195 O ARG A 14 -2.095 0.546 -8.675 1.00 0.00 O ATOM 196 CB ARG A 14 -2.729 -2.260 -7.327 1.00 0.00 C ATOM 197 CG ARG A 14 -2.655 -2.827 -8.739 1.00 0.00 C ATOM 198 CD ARG A 14 -3.887 -3.593 -9.085 1.00 0.00 C ATOM 199 NE ARG A 14 -3.649 -5.028 -9.125 1.00 0.00 N ATOM 200 CZ ARG A 14 -4.613 -5.937 -8.960 1.00 0.00 C ATOM 201 NH1 ARG A 14 -5.894 -5.589 -8.900 1.00 0.00 N ATOM 202 NH2 ARG A 14 -4.282 -7.225 -8.855 1.00 0.00 N ATOM 0 H ARG A 14 -2.201 -1.517 -5.006 1.00 0.00 H new ATOM 0 HA ARG A 14 -0.857 -1.320 -7.537 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -2.505 -3.060 -6.621 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -3.754 -1.943 -7.135 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -2.518 -2.014 -9.452 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -1.784 -3.477 -8.826 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -4.665 -3.376 -8.353 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -4.259 -3.261 -10.054 1.00 0.00 H new ATOM 0 HE ARG A 14 -2.697 -5.356 -9.287 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -6.160 -4.608 -8.981 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -6.611 -6.303 -8.773 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -3.302 -7.505 -8.901 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -5.009 -7.930 -8.729 1.00 0.00 H new ATOM 216 N ASN A 15 -3.013 0.912 -6.776 1.00 0.00 N ATOM 217 CA ASN A 15 -3.578 2.252 -7.022 1.00 0.00 C ATOM 218 C ASN A 15 -3.478 3.142 -5.809 1.00 0.00 C ATOM 219 O ASN A 15 -4.183 4.041 -5.614 1.00 0.00 O ATOM 220 CB ASN A 15 -4.947 2.112 -7.655 1.00 0.00 C ATOM 221 CG ASN A 15 -6.120 2.381 -6.716 1.00 0.00 C ATOM 222 OD1 ASN A 15 -6.129 1.921 -5.569 1.00 0.00 O ATOM 223 ND2 ASN A 15 -7.103 3.128 -7.214 1.00 0.00 N ATOM 0 H ASN A 15 -3.238 0.571 -5.842 1.00 0.00 H new ATOM 0 HA ASN A 15 -2.978 2.794 -7.753 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -5.012 2.798 -8.500 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -5.045 1.103 -8.055 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -7.918 3.347 -6.641 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -7.042 3.481 -8.169 1.00 0.00 H new ATOM 230 N CYS A 16 -2.480 2.908 -5.029 1.00 0.00 N ATOM 231 CA CYS A 16 -1.845 3.812 -4.062 1.00 0.00 C ATOM 232 C CYS A 16 -1.903 5.239 -4.521 1.00 0.00 C ATOM 233 O CYS A 16 -1.850 5.530 -5.635 1.00 0.00 O ATOM 234 CB CYS A 16 -0.394 3.339 -3.827 1.00 0.00 C ATOM 235 SG CYS A 16 0.610 4.462 -2.854 1.00 0.00 S ATOM 0 H CYS A 16 -2.025 1.995 -5.033 1.00 0.00 H new ATOM 0 HA CYS A 16 -2.389 3.778 -3.118 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.418 2.370 -3.329 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.086 3.188 -4.794 1.00 0.00 H new ATOM 0 HG CYS A 16 0.330 4.313 -1.593 1.00 0.00 H new