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 -147:sc= -0.417 USER MOD Set 1.2: A 6 CYS SG : rot 180:sc= -0.43 USER MOD Set 1.3: A 16 CYS SG : rot 180:sc= 0 USER MOD Single : A 5 ASN : amide:sc=-0.00148 K(o=-0.0015,f=-0.89) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 HIS : no HD1:sc= -0.213 K(o=-0.21,f=-1.3) USER MOD Single : A 15 ASN : amide:sc= -0.478 X(o=-0.48,f=-0.48) USER MOD ----------------------------------------------------------------- ATOM 41 N CYS A 3 0.242 3.002 2.460 1.00 0.00 N ATOM 42 CA CYS A 3 0.212 2.414 1.116 1.00 0.00 C ATOM 43 C CYS A 3 -0.329 3.414 0.133 1.00 0.00 C ATOM 44 O CYS A 3 -1.361 3.905 0.273 1.00 0.00 O ATOM 45 CB CYS A 3 -0.646 1.130 1.136 1.00 0.00 C ATOM 46 SG CYS A 3 -0.698 0.282 -0.455 1.00 0.00 S ATOM 0 HA CYS A 3 1.223 2.149 0.806 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.251 0.449 1.890 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.662 1.385 1.437 1.00 0.00 H new ATOM 0 HG CYS A 3 -1.857 -0.287 -0.606 1.00 0.00 H new ATOM 51 N PHE A 4 0.440 3.690 -0.854 1.00 0.00 N ATOM 52 CA PHE A 4 0.136 4.541 -2.010 1.00 0.00 C ATOM 53 C PHE A 4 -1.205 4.237 -2.595 1.00 0.00 C ATOM 54 O PHE A 4 -2.013 5.053 -2.749 1.00 0.00 O ATOM 55 CB PHE A 4 1.242 4.467 -3.103 1.00 0.00 C ATOM 56 CG PHE A 4 1.661 5.829 -3.579 1.00 0.00 C ATOM 57 CD1 PHE A 4 0.791 6.919 -3.635 1.00 0.00 C ATOM 58 CD2 PHE A 4 2.991 5.993 -3.967 1.00 0.00 C ATOM 59 CE1 PHE A 4 1.256 8.181 -4.019 1.00 0.00 C ATOM 60 CE2 PHE A 4 3.480 7.241 -4.323 1.00 0.00 C ATOM 61 CZ PHE A 4 2.612 8.334 -4.354 1.00 0.00 C ATOM 0 H PHE A 4 1.385 3.308 -0.906 1.00 0.00 H new ATOM 0 HA PHE A 4 0.111 5.564 -1.634 1.00 0.00 H new ATOM 0 HB2 PHE A 4 2.109 3.940 -2.705 1.00 0.00 H new ATOM 0 HB3 PHE A 4 0.876 3.885 -3.949 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -0.250 6.787 -3.380 1.00 0.00 H new ATOM 0 HD2 PHE A 4 3.649 5.137 -3.990 1.00 0.00 H new ATOM 0 HE1 PHE A 4 0.583 9.025 -4.057 1.00 0.00 H new ATOM 0 HE2 PHE A 4 4.523 7.366 -4.574 1.00 0.00 H new ATOM 0 HZ PHE A 4 2.986 9.306 -4.638 1.00 0.00 H new ATOM 71 N ASN A 5 -1.404 3.007 -2.921 1.00 0.00 N ATOM 72 CA ASN A 5 -2.558 2.476 -3.674 1.00 0.00 C ATOM 73 C ASN A 5 -3.795 2.616 -2.851 1.00 0.00 C ATOM 74 O ASN A 5 -4.741 3.166 -3.220 1.00 0.00 O ATOM 75 CB ASN A 5 -2.244 1.066 -4.182 1.00 0.00 C ATOM 76 CG ASN A 5 -3.327 0.495 -5.073 1.00 0.00 C ATOM 77 OD1 ASN A 5 -4.057 1.241 -5.746 1.00 0.00 O ATOM 78 ND2 ASN A 5 -3.445 -0.833 -5.089 1.00 0.00 N ATOM 0 H ASN A 5 -0.741 2.275 -2.667 1.00 0.00 H new ATOM 0 HA ASN A 5 -2.753 3.054 -4.577 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -1.304 1.087 -4.733 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -2.099 0.404 -3.328 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -4.157 -1.275 -5.671 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -2.823 -1.407 -4.520 1.00 0.00 H new ATOM 85 N CYS A 6 -3.770 2.051 -1.664 1.00 0.00 N ATOM 86 CA CYS A 6 -4.917 1.623 -0.883 1.00 0.00 C ATOM 87 C CYS A 6 -5.190 2.343 0.379 1.00 0.00 C ATOM 88 O CYS A 6 -6.172 2.103 0.969 1.00 0.00 O ATOM 89 CB CYS A 6 -4.941 0.092 -0.715 1.00 0.00 C ATOM 90 SG CYS A 6 -4.084 -0.520 0.747 1.00 0.00 S ATOM 0 H CYS A 6 -2.890 1.864 -1.184 1.00 0.00 H new ATOM 0 HA CYS A 6 -5.766 1.928 -1.495 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -5.979 -0.239 -0.676 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -4.494 -0.364 -1.599 1.00 0.00 H new ATOM 0 HG CYS A 6 -4.169 -1.817 0.789 1.00 0.00 H new ATOM 95 N GLY A 7 -4.354 3.217 0.801 1.00 0.00 N ATOM 96 CA GLY A 7 -4.513 4.122 1.942 1.00 0.00 C ATOM 97 C GLY A 7 -3.942 3.558 3.210 1.00 0.00 C ATOM 98 O GLY A 7 -3.496 4.226 4.043 1.00 0.00 O ATOM 0 H GLY A 7 -3.456 3.351 0.337 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -4.025 5.071 1.719 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -5.572 4.334 2.088 1.00 0.00 H new ATOM 102 N LYS A 8 -4.005 2.273 3.335 1.00 0.00 N ATOM 103 CA LYS A 8 -3.988 1.511 4.591 1.00 0.00 C ATOM 104 C LYS A 8 -2.709 1.729 5.353 1.00 0.00 C ATOM 105 O LYS A 8 -1.708 1.284 4.991 1.00 0.00 O ATOM 106 CB LYS A 8 -4.214 0.021 4.342 1.00 0.00 C ATOM 107 CG LYS A 8 -5.668 -0.338 4.037 1.00 0.00 C ATOM 108 CD LYS A 8 -6.214 -1.453 4.898 1.00 0.00 C ATOM 109 CE LYS A 8 -7.282 -2.262 4.223 1.00 0.00 C ATOM 110 NZ LYS A 8 -7.991 -3.104 5.033 1.00 0.00 N ATOM 0 H LYS A 8 -4.075 1.664 2.520 1.00 0.00 H new ATOM 0 HA LYS A 8 -4.811 1.883 5.201 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -3.588 -0.298 3.509 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -3.887 -0.538 5.219 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -6.287 0.549 4.171 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -5.749 -0.628 2.989 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -5.396 -2.114 5.185 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -6.618 -1.028 5.817 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -7.980 -1.577 3.742 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -6.819 -2.853 3.433 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -8.700 -3.613 4.468 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -7.344 -3.788 5.474 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -8.469 -2.552 5.774 1.00 0.00 H new ATOM 124 N GLU A 9 -2.813 2.454 6.431 1.00 0.00 N ATOM 125 CA GLU A 9 -1.790 2.584 7.468 1.00 0.00 C ATOM 126 C GLU A 9 -1.132 1.245 7.727 1.00 0.00 C ATOM 127 O GLU A 9 -1.549 0.508 8.501 1.00 0.00 O ATOM 128 CB GLU A 9 -2.357 3.212 8.717 1.00 0.00 C ATOM 129 CG GLU A 9 -2.669 2.624 9.968 1.00 0.00 C ATOM 130 CD GLU A 9 -1.641 2.777 11.067 1.00 0.00 C ATOM 131 OE1 GLU A 9 -0.685 2.041 11.203 1.00 0.00 O ATOM 132 OE2 GLU A 9 -1.898 3.744 11.810 1.00 0.00 O ATOM 0 H GLU A 9 -3.648 3.003 6.634 1.00 0.00 H new ATOM 0 HA GLU A 9 -1.011 3.261 7.116 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -1.664 4.019 8.958 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -3.288 3.677 8.392 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -3.608 3.051 10.319 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -2.842 1.559 9.810 1.00 0.00 H new ATOM 139 N GLY A 10 -0.092 0.989 7.002 1.00 0.00 N ATOM 140 CA GLY A 10 0.695 -0.242 7.031 1.00 0.00 C ATOM 141 C GLY A 10 1.822 -0.224 6.041 1.00 0.00 C ATOM 142 O GLY A 10 2.896 0.114 6.308 1.00 0.00 O ATOM 0 H GLY A 10 0.268 1.663 6.326 1.00 0.00 H new ATOM 0 HA2 GLY A 10 1.098 -0.389 8.033 1.00 0.00 H new ATOM 0 HA3 GLY A 10 0.044 -1.091 6.821 1.00 0.00 H new ATOM 146 N HIS A 11 1.531 -0.672 4.863 1.00 0.00 N ATOM 147 CA HIS A 11 2.459 -1.339 3.929 1.00 0.00 C ATOM 148 C HIS A 11 2.677 -0.504 2.706 1.00 0.00 C ATOM 149 O HIS A 11 1.980 0.376 2.440 1.00 0.00 O ATOM 150 CB HIS A 11 1.939 -2.753 3.534 1.00 0.00 C ATOM 151 CG HIS A 11 0.452 -2.780 3.359 1.00 0.00 C ATOM 152 ND1 HIS A 11 -0.452 -2.767 4.392 1.00 0.00 N ATOM 153 CD2 HIS A 11 -0.285 -2.823 2.220 1.00 0.00 C ATOM 154 CE1 HIS A 11 -1.672 -2.922 3.901 1.00 0.00 C ATOM 155 NE2 HIS A 11 -1.599 -2.934 2.590 1.00 0.00 N ATOM 0 H HIS A 11 0.590 -0.591 4.479 1.00 0.00 H new ATOM 0 HA HIS A 11 3.414 -1.458 4.441 1.00 0.00 H new ATOM 0 HB2 HIS A 11 2.418 -3.069 2.607 1.00 0.00 H new ATOM 0 HB3 HIS A 11 2.226 -3.471 4.302 1.00 0.00 H new ATOM 0 HD2 HIS A 11 0.094 -2.778 1.210 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -2.577 -3.022 4.482 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -2.391 -3.013 1.952 1.00 0.00 H new ATOM 164 N ILE A 12 3.709 -0.818 1.974 1.00 0.00 N ATOM 165 CA ILE A 12 4.002 -0.309 0.649 1.00 0.00 C ATOM 166 C ILE A 12 3.171 -1.024 -0.405 1.00 0.00 C ATOM 167 O ILE A 12 2.697 -2.048 -0.230 1.00 0.00 O ATOM 168 CB ILE A 12 5.524 -0.291 0.290 1.00 0.00 C ATOM 169 CG1 ILE A 12 6.208 -1.620 0.622 1.00 0.00 C ATOM 170 CG2 ILE A 12 6.276 0.938 0.852 1.00 0.00 C ATOM 171 CD1 ILE A 12 7.602 -1.824 -0.046 1.00 0.00 C ATOM 0 H ILE A 12 4.416 -1.477 2.300 1.00 0.00 H new ATOM 0 HA ILE A 12 3.711 0.741 0.660 1.00 0.00 H new ATOM 0 HB ILE A 12 5.578 -0.178 -0.793 1.00 0.00 H new ATOM 0 HG12 ILE A 12 6.325 -1.692 1.703 1.00 0.00 H new ATOM 0 HG13 ILE A 12 5.552 -2.436 0.318 1.00 0.00 H new ATOM 0 HG21 ILE A 12 7.326 0.885 0.565 1.00 0.00 H new ATOM 0 HG22 ILE A 12 5.835 1.850 0.449 1.00 0.00 H new ATOM 0 HG23 ILE A 12 6.197 0.947 1.939 1.00 0.00 H new ATOM 0 HD11 ILE A 12 8.008 -2.792 0.247 1.00 0.00 H new ATOM 0 HD12 ILE A 12 7.495 -1.789 -1.130 1.00 0.00 H new ATOM 0 HD13 ILE A 12 8.279 -1.034 0.277 1.00 0.00 H new ATOM 183 N ALA A 13 3.035 -0.369 -1.504 1.00 0.00 N ATOM 184 CA ALA A 13 2.106 -0.639 -2.597 1.00 0.00 C ATOM 185 C ALA A 13 2.541 -1.879 -3.373 1.00 0.00 C ATOM 186 O ALA A 13 1.781 -2.575 -3.869 1.00 0.00 O ATOM 187 CB ALA A 13 2.062 0.581 -3.537 1.00 0.00 C ATOM 0 H ALA A 13 3.614 0.448 -1.699 1.00 0.00 H new ATOM 0 HA ALA A 13 1.113 -0.822 -2.186 1.00 0.00 H new ATOM 0 HB1 ALA A 13 1.369 0.385 -4.356 1.00 0.00 H new ATOM 0 HB2 ALA A 13 1.728 1.457 -2.981 1.00 0.00 H new ATOM 0 HB3 ALA A 13 3.058 0.766 -3.940 1.00 0.00 H new ATOM 193 N ARG A 14 3.824 -1.973 -3.526 1.00 0.00 N ATOM 194 CA ARG A 14 4.445 -2.516 -4.765 1.00 0.00 C ATOM 195 C ARG A 14 3.997 -3.935 -4.959 1.00 0.00 C ATOM 196 O ARG A 14 3.845 -4.396 -6.002 1.00 0.00 O ATOM 197 CB ARG A 14 5.938 -2.355 -4.822 1.00 0.00 C ATOM 198 CG ARG A 14 6.732 -2.509 -3.538 1.00 0.00 C ATOM 199 CD ARG A 14 7.874 -1.539 -3.487 1.00 0.00 C ATOM 200 NE ARG A 14 8.524 -1.409 -4.784 1.00 0.00 N ATOM 201 CZ ARG A 14 9.085 -2.436 -5.427 1.00 0.00 C ATOM 202 NH1 ARG A 14 9.260 -3.614 -4.838 1.00 0.00 N ATOM 203 NH2 ARG A 14 9.479 -2.275 -6.691 1.00 0.00 N ATOM 0 H ARG A 14 4.498 -1.685 -2.816 1.00 0.00 H new ATOM 0 HA ARG A 14 4.094 -1.917 -5.606 1.00 0.00 H new ATOM 0 HB2 ARG A 14 6.323 -3.081 -5.539 1.00 0.00 H new ATOM 0 HB3 ARG A 14 6.150 -1.365 -5.226 1.00 0.00 H new ATOM 0 HG2 ARG A 14 6.077 -2.349 -2.681 1.00 0.00 H new ATOM 0 HG3 ARG A 14 7.113 -3.528 -3.463 1.00 0.00 H new ATOM 0 HD2 ARG A 14 7.510 -0.564 -3.162 1.00 0.00 H new ATOM 0 HD3 ARG A 14 8.601 -1.871 -2.746 1.00 0.00 H new ATOM 0 HE ARG A 14 8.552 -0.488 -5.222 1.00 0.00 H new ATOM 0 HH11 ARG A 14 8.963 -3.750 -3.872 1.00 0.00 H new ATOM 0 HH12 ARG A 14 9.691 -4.382 -5.352 1.00 0.00 H new ATOM 0 HH21 ARG A 14 9.350 -1.376 -7.155 1.00 0.00 H new ATOM 0 HH22 ARG A 14 9.909 -3.051 -7.194 1.00 0.00 H new ATOM 217 N ASN A 15 3.792 -4.609 -3.864 1.00 0.00 N ATOM 218 CA ASN A 15 3.243 -5.958 -3.764 1.00 0.00 C ATOM 219 C ASN A 15 2.312 -6.154 -2.606 1.00 0.00 C ATOM 220 O ASN A 15 2.138 -7.195 -2.117 1.00 0.00 O ATOM 221 CB ASN A 15 4.379 -7.000 -3.840 1.00 0.00 C ATOM 222 CG ASN A 15 5.213 -6.866 -5.094 1.00 0.00 C ATOM 223 OD1 ASN A 15 6.286 -6.242 -5.084 1.00 0.00 O ATOM 224 ND2 ASN A 15 4.732 -7.451 -6.192 1.00 0.00 N ATOM 0 H ASN A 15 4.014 -4.217 -2.949 1.00 0.00 H new ATOM 0 HA ASN A 15 2.596 -6.114 -4.627 1.00 0.00 H new ATOM 0 HB2 ASN A 15 5.023 -6.893 -2.967 1.00 0.00 H new ATOM 0 HB3 ASN A 15 3.951 -8.002 -3.799 1.00 0.00 H new ATOM 0 HD21 ASN A 15 5.251 -7.395 -7.068 1.00 0.00 H new ATOM 0 HD22 ASN A 15 3.845 -7.954 -6.155 1.00 0.00 H new ATOM 231 N CYS A 16 1.688 -5.114 -2.186 1.00 0.00 N ATOM 232 CA CYS A 16 0.408 -5.049 -1.474 1.00 0.00 C ATOM 233 C CYS A 16 -0.458 -6.243 -1.745 1.00 0.00 C ATOM 234 O CYS A 16 -0.447 -6.796 -2.758 1.00 0.00 O ATOM 235 CB CYS A 16 -0.298 -3.738 -1.898 1.00 0.00 C ATOM 236 SG CYS A 16 -2.023 -3.630 -1.412 1.00 0.00 S ATOM 0 H CYS A 16 2.076 -4.182 -2.333 1.00 0.00 H new ATOM 0 HA CYS A 16 0.591 -5.056 -0.400 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.241 -2.894 -1.467 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.232 -3.639 -2.981 1.00 0.00 H new ATOM 0 HG CYS A 16 -2.517 -2.496 -1.813 1.00 0.00 H new