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 -40:sc= -0.481 USER MOD Set 1.2: A 6 CYS SG : rot -75:sc= 0.147 USER MOD Set 1.3: A 11 HIS : no HE2:sc= -0.53 K(o=-0.71,f=-1.7) USER MOD Set 1.4: A 16 CYS SG : rot 78:sc= 0.152 USER MOD Single : A 5 ASN : amide:sc= -0.088 K(o=-0.088,f=-1.3!) USER MOD Single : A 8 LYS NZ :NH3+ -165:sc= 0.288 (180deg=0.038) USER MOD Single : A 15 ASN : amide:sc= -0.604 K(o=-0.6,f=-1.1) USER MOD ----------------------------------------------------------------- ATOM 41 N CYS A 3 1.488 -1.353 2.331 1.00 0.00 N ATOM 42 CA CYS A 3 1.567 -0.919 0.926 1.00 0.00 C ATOM 43 C CYS A 3 2.863 -1.350 0.312 1.00 0.00 C ATOM 44 O CYS A 3 3.848 -0.778 0.499 1.00 0.00 O ATOM 45 CB CYS A 3 1.364 0.599 0.838 1.00 0.00 C ATOM 46 SG CYS A 3 1.214 1.231 -0.850 1.00 0.00 S ATOM 0 HA CYS A 3 0.770 -1.396 0.355 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.466 0.867 1.395 1.00 0.00 H new ATOM 0 HB3 CYS A 3 2.203 1.095 1.327 1.00 0.00 H new ATOM 0 HG CYS A 3 2.061 0.615 -1.621 1.00 0.00 H new ATOM 51 N PHE A 4 2.819 -2.401 -0.419 1.00 0.00 N ATOM 52 CA PHE A 4 3.895 -3.080 -1.126 1.00 0.00 C ATOM 53 C PHE A 4 4.962 -2.171 -1.644 1.00 0.00 C ATOM 54 O PHE A 4 6.091 -2.433 -1.562 1.00 0.00 O ATOM 55 CB PHE A 4 3.345 -3.965 -2.291 1.00 0.00 C ATOM 56 CG PHE A 4 4.004 -5.313 -2.345 1.00 0.00 C ATOM 57 CD1 PHE A 4 5.386 -5.494 -2.314 1.00 0.00 C ATOM 58 CD2 PHE A 4 3.168 -6.431 -2.428 1.00 0.00 C ATOM 59 CE1 PHE A 4 5.935 -6.780 -2.302 1.00 0.00 C ATOM 60 CE2 PHE A 4 3.690 -7.714 -2.396 1.00 0.00 C ATOM 61 CZ PHE A 4 5.074 -7.890 -2.330 1.00 0.00 C ATOM 0 H PHE A 4 1.931 -2.880 -0.568 1.00 0.00 H new ATOM 0 HA PHE A 4 4.364 -3.712 -0.372 1.00 0.00 H new ATOM 0 HB2 PHE A 4 2.269 -4.094 -2.169 1.00 0.00 H new ATOM 0 HB3 PHE A 4 3.499 -3.450 -3.239 1.00 0.00 H new ATOM 0 HD1 PHE A 4 6.038 -4.633 -2.299 1.00 0.00 H new ATOM 0 HD2 PHE A 4 2.101 -6.292 -2.518 1.00 0.00 H new ATOM 0 HE1 PHE A 4 7.006 -6.918 -2.272 1.00 0.00 H new ATOM 0 HE2 PHE A 4 3.033 -8.570 -2.422 1.00 0.00 H new ATOM 0 HZ PHE A 4 5.486 -8.888 -2.300 1.00 0.00 H new ATOM 71 N ASN A 5 4.558 -1.086 -2.195 1.00 0.00 N ATOM 72 CA ASN A 5 5.392 -0.023 -2.783 1.00 0.00 C ATOM 73 C ASN A 5 5.946 0.850 -1.715 1.00 0.00 C ATOM 74 O ASN A 5 7.083 0.922 -1.479 1.00 0.00 O ATOM 75 CB ASN A 5 4.637 0.657 -3.929 1.00 0.00 C ATOM 76 CG ASN A 5 5.523 1.523 -4.800 1.00 0.00 C ATOM 77 OD1 ASN A 5 6.724 1.247 -4.957 1.00 0.00 O ATOM 78 ND2 ASN A 5 4.946 2.578 -5.375 1.00 0.00 N ATOM 0 H ASN A 5 3.564 -0.871 -2.268 1.00 0.00 H new ATOM 0 HA ASN A 5 6.284 -0.426 -3.263 1.00 0.00 H new ATOM 0 HB2 ASN A 5 4.166 -0.107 -4.548 1.00 0.00 H new ATOM 0 HB3 ASN A 5 3.837 1.270 -3.514 1.00 0.00 H new ATOM 0 HD21 ASN A 5 5.495 3.197 -5.972 1.00 0.00 H new ATOM 0 HD22 ASN A 5 3.956 2.766 -5.218 1.00 0.00 H new ATOM 85 N CYS A 6 5.086 1.590 -1.054 1.00 0.00 N ATOM 86 CA CYS A 6 5.360 2.888 -0.443 1.00 0.00 C ATOM 87 C CYS A 6 5.574 2.866 1.027 1.00 0.00 C ATOM 88 O CYS A 6 5.876 3.838 1.588 1.00 0.00 O ATOM 89 CB CYS A 6 4.385 3.976 -0.905 1.00 0.00 C ATOM 90 SG CYS A 6 2.987 4.289 0.165 1.00 0.00 S ATOM 0 H CYS A 6 4.120 1.293 -0.916 1.00 0.00 H new ATOM 0 HA CYS A 6 6.340 3.167 -0.831 1.00 0.00 H new ATOM 0 HB2 CYS A 6 4.941 4.906 -1.024 1.00 0.00 H new ATOM 0 HB3 CYS A 6 4.008 3.702 -1.890 1.00 0.00 H new ATOM 0 HG CYS A 6 2.119 3.330 0.036 1.00 0.00 H new ATOM 95 N GLY A 7 5.420 1.749 1.648 1.00 0.00 N ATOM 96 CA GLY A 7 5.728 1.467 3.053 1.00 0.00 C ATOM 97 C GLY A 7 4.555 1.695 3.962 1.00 0.00 C ATOM 98 O GLY A 7 4.404 1.110 4.950 1.00 0.00 O ATOM 0 H GLY A 7 5.047 0.928 1.171 1.00 0.00 H new ATOM 0 HA2 GLY A 7 6.059 0.433 3.147 1.00 0.00 H new ATOM 0 HA3 GLY A 7 6.558 2.098 3.372 1.00 0.00 H new ATOM 102 N LYS A 8 3.728 2.628 3.593 1.00 0.00 N ATOM 103 CA LYS A 8 2.833 3.384 4.484 1.00 0.00 C ATOM 104 C LYS A 8 1.602 2.605 4.823 1.00 0.00 C ATOM 105 O LYS A 8 0.881 2.219 4.009 1.00 0.00 O ATOM 106 CB LYS A 8 2.486 4.766 3.947 1.00 0.00 C ATOM 107 CG LYS A 8 3.533 5.828 4.332 1.00 0.00 C ATOM 108 CD LYS A 8 3.353 6.456 5.667 1.00 0.00 C ATOM 109 CE LYS A 8 2.890 5.553 6.768 1.00 0.00 C ATOM 110 NZ LYS A 8 2.618 6.178 7.957 1.00 0.00 N ATOM 0 H LYS A 8 3.639 2.913 2.618 1.00 0.00 H new ATOM 0 HA LYS A 8 3.391 3.544 5.406 1.00 0.00 H new ATOM 0 HB2 LYS A 8 2.402 4.720 2.861 1.00 0.00 H new ATOM 0 HB3 LYS A 8 1.511 5.067 4.330 1.00 0.00 H new ATOM 0 HG2 LYS A 8 4.520 5.367 4.298 1.00 0.00 H new ATOM 0 HG3 LYS A 8 3.521 6.614 3.577 1.00 0.00 H new ATOM 0 HD2 LYS A 8 4.302 6.902 5.966 1.00 0.00 H new ATOM 0 HD3 LYS A 8 2.635 7.270 5.568 1.00 0.00 H new ATOM 0 HE2 LYS A 8 1.992 5.032 6.436 1.00 0.00 H new ATOM 0 HE3 LYS A 8 3.654 4.795 6.940 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 2.554 5.469 8.715 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 3.378 6.853 8.177 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 1.714 6.687 7.883 1.00 0.00 H new ATOM 124 N GLU A 9 1.395 2.392 6.086 1.00 0.00 N ATOM 125 CA GLU A 9 0.337 1.559 6.667 1.00 0.00 C ATOM 126 C GLU A 9 -1.016 2.176 6.434 1.00 0.00 C ATOM 127 O GLU A 9 -1.334 3.144 6.973 1.00 0.00 O ATOM 128 CB GLU A 9 0.641 1.364 8.153 1.00 0.00 C ATOM 129 CG GLU A 9 0.211 2.200 9.214 1.00 0.00 C ATOM 130 CD GLU A 9 0.821 3.566 9.300 1.00 0.00 C ATOM 131 OE1 GLU A 9 2.073 3.513 9.335 1.00 0.00 O ATOM 132 OE2 GLU A 9 0.190 4.605 9.336 1.00 0.00 O ATOM 0 H GLU A 9 1.988 2.814 6.801 1.00 0.00 H new ATOM 0 HA GLU A 9 0.313 0.582 6.184 1.00 0.00 H new ATOM 0 HB2 GLU A 9 0.275 0.367 8.399 1.00 0.00 H new ATOM 0 HB3 GLU A 9 1.728 1.331 8.228 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -0.870 2.317 9.135 1.00 0.00 H new ATOM 0 HG3 GLU A 9 0.408 1.682 10.153 1.00 0.00 H new ATOM 139 N GLY A 10 -1.782 1.556 5.599 1.00 0.00 N ATOM 140 CA GLY A 10 -3.079 2.014 5.111 1.00 0.00 C ATOM 141 C GLY A 10 -3.667 1.083 4.088 1.00 0.00 C ATOM 142 O GLY A 10 -4.655 0.504 4.257 1.00 0.00 O ATOM 0 H GLY A 10 -1.518 0.654 5.202 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -3.767 2.108 5.951 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -2.970 3.007 4.675 1.00 0.00 H new ATOM 146 N HIS A 11 -3.023 1.007 2.968 1.00 0.00 N ATOM 147 CA HIS A 11 -3.621 0.741 1.645 1.00 0.00 C ATOM 148 C HIS A 11 -2.727 -0.113 0.803 1.00 0.00 C ATOM 149 O HIS A 11 -1.597 -0.209 1.021 1.00 0.00 O ATOM 150 CB HIS A 11 -3.923 2.087 0.906 1.00 0.00 C ATOM 151 CG HIS A 11 -2.693 2.933 0.805 1.00 0.00 C ATOM 152 ND1 HIS A 11 -2.372 4.010 1.596 1.00 0.00 N ATOM 153 CD2 HIS A 11 -1.628 2.794 -0.040 1.00 0.00 C ATOM 154 CE1 HIS A 11 -1.073 4.262 1.476 1.00 0.00 C ATOM 155 NE2 HIS A 11 -0.626 3.619 0.413 1.00 0.00 N ATOM 0 H HIS A 11 -2.012 1.131 2.920 1.00 0.00 H new ATOM 0 HA HIS A 11 -4.554 0.200 1.805 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -4.308 1.879 -0.092 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -4.701 2.633 1.441 1.00 0.00 H new ATOM 0 HD1 HIS A 11 -3.025 4.531 2.181 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -1.582 2.152 -0.907 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -0.485 4.885 2.134 1.00 0.00 H new ATOM 163 N ILE A 12 -3.291 -0.743 -0.189 1.00 0.00 N ATOM 164 CA ILE A 12 -2.634 -1.567 -1.183 1.00 0.00 C ATOM 165 C ILE A 12 -1.986 -0.725 -2.266 1.00 0.00 C ATOM 166 O ILE A 12 -2.277 0.363 -2.472 1.00 0.00 O ATOM 167 CB ILE A 12 -3.559 -2.692 -1.776 1.00 0.00 C ATOM 168 CG1 ILE A 12 -4.947 -2.153 -2.128 1.00 0.00 C ATOM 169 CG2 ILE A 12 -3.605 -3.962 -0.890 1.00 0.00 C ATOM 170 CD1 ILE A 12 -5.758 -3.032 -3.127 1.00 0.00 C ATOM 0 H ILE A 12 -4.298 -0.695 -0.341 1.00 0.00 H new ATOM 0 HA ILE A 12 -1.838 -2.096 -0.659 1.00 0.00 H new ATOM 0 HB ILE A 12 -3.105 -3.015 -2.713 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -5.523 -2.047 -1.209 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -4.836 -1.155 -2.552 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -4.259 -4.703 -1.350 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -2.601 -4.375 -0.793 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -3.988 -3.703 0.097 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -6.727 -2.569 -3.315 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -5.209 -3.118 -4.065 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -5.906 -4.024 -2.701 1.00 0.00 H new ATOM 182 N ALA A 13 -1.051 -1.325 -2.922 1.00 0.00 N ATOM 183 CA ALA A 13 -0.028 -0.730 -3.774 1.00 0.00 C ATOM 184 C ALA A 13 -0.663 -0.145 -5.037 1.00 0.00 C ATOM 185 O ALA A 13 -0.269 0.810 -5.521 1.00 0.00 O ATOM 186 CB ALA A 13 0.998 -1.814 -4.168 1.00 0.00 C ATOM 0 H ALA A 13 -0.959 -2.340 -2.884 1.00 0.00 H new ATOM 0 HA ALA A 13 0.469 0.071 -3.227 1.00 0.00 H new ATOM 0 HB1 ALA A 13 1.765 -1.374 -4.805 1.00 0.00 H new ATOM 0 HB2 ALA A 13 1.462 -2.220 -3.269 1.00 0.00 H new ATOM 0 HB3 ALA A 13 0.492 -2.614 -4.708 1.00 0.00 H new ATOM 192 N ARG A 14 -1.523 -0.938 -5.582 1.00 0.00 N ATOM 193 CA ARG A 14 -1.727 -1.048 -7.057 1.00 0.00 C ATOM 194 C ARG A 14 -2.278 0.238 -7.580 1.00 0.00 C ATOM 195 O ARG A 14 -2.077 0.613 -8.651 1.00 0.00 O ATOM 196 CB ARG A 14 -2.601 -2.245 -7.397 1.00 0.00 C ATOM 197 CG ARG A 14 -2.423 -2.803 -8.804 1.00 0.00 C ATOM 198 CD ARG A 14 -2.579 -4.285 -8.830 1.00 0.00 C ATOM 199 NE ARG A 14 -3.920 -4.703 -8.449 1.00 0.00 N ATOM 200 CZ ARG A 14 -4.982 -4.582 -9.246 1.00 0.00 C ATOM 201 NH1 ARG A 14 -4.861 -4.200 -10.514 1.00 0.00 N ATOM 202 NH2 ARG A 14 -6.196 -4.851 -8.762 1.00 0.00 N ATOM 0 H ARG A 14 -2.131 -1.553 -5.041 1.00 0.00 H new ATOM 0 HA ARG A 14 -0.770 -1.223 -7.548 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -2.395 -3.040 -6.680 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -3.645 -1.960 -7.266 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -3.154 -2.348 -9.472 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -1.436 -2.534 -9.181 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -2.356 -4.655 -9.831 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -1.853 -4.737 -8.154 1.00 0.00 H new ATOM 0 HE ARG A 14 -4.054 -5.110 -7.523 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -3.939 -3.992 -10.898 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -5.690 -4.115 -11.102 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -6.304 -5.146 -7.792 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -7.016 -4.762 -9.362 1.00 0.00 H new ATOM 216 N ASN A 15 -3.002 0.911 -6.741 1.00 0.00 N ATOM 217 CA ASN A 15 -3.590 2.243 -6.952 1.00 0.00 C ATOM 218 C ASN A 15 -3.483 3.123 -5.732 1.00 0.00 C ATOM 219 O ASN A 15 -4.185 4.022 -5.534 1.00 0.00 O ATOM 220 CB ASN A 15 -4.974 2.094 -7.556 1.00 0.00 C ATOM 221 CG ASN A 15 -6.122 2.317 -6.576 1.00 0.00 C ATOM 222 OD1 ASN A 15 -6.573 3.452 -6.381 1.00 0.00 O ATOM 223 ND2 ASN A 15 -6.595 1.228 -5.975 1.00 0.00 N ATOM 0 H ASN A 15 -3.227 0.538 -5.819 1.00 0.00 H new ATOM 0 HA ASN A 15 -3.006 2.799 -7.685 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -5.075 2.801 -8.380 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -5.065 1.094 -7.981 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -7.369 1.305 -5.315 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -6.184 0.316 -6.174 1.00 0.00 H new ATOM 230 N CYS A 16 -2.486 2.879 -4.956 1.00 0.00 N ATOM 231 CA CYS A 16 -1.821 3.793 -4.015 1.00 0.00 C ATOM 232 C CYS A 16 -1.866 5.209 -4.509 1.00 0.00 C ATOM 233 O CYS A 16 -1.857 5.467 -5.632 1.00 0.00 O ATOM 234 CB CYS A 16 -0.373 3.299 -3.804 1.00 0.00 C ATOM 235 SG CYS A 16 0.664 4.404 -2.850 1.00 0.00 S ATOM 0 H CYS A 16 -2.054 1.955 -4.942 1.00 0.00 H new ATOM 0 HA CYS A 16 -2.344 3.790 -3.059 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.403 2.330 -3.305 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.088 3.141 -4.779 1.00 0.00 H new ATOM 0 HG CYS A 16 0.383 4.280 -1.587 1.00 0.00 H new