USER MOD reduce.3.24.130724 H: found=0, std=0, add=71, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 72 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 Single : A 9 ASN : amide:sc= -2.73! C(o=-2.7!,f=-5.3!) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0.0941 USER MOD ----------------------------------------------------------------- ATOM 41 N CYS A 4 3.402 0.523 -0.963 1.00 0.00 N ATOM 42 CA CYS A 4 2.361 -0.255 -0.242 1.00 0.00 C ATOM 43 C CYS A 4 2.180 -1.619 -0.912 1.00 0.00 C ATOM 44 O CYS A 4 1.241 -2.340 -0.633 1.00 0.00 O ATOM 45 CB CYS A 4 1.052 0.558 -0.332 1.00 0.00 C ATOM 46 SG CYS A 4 1.256 2.115 -1.251 1.00 0.00 S ATOM 0 HA CYS A 4 2.643 -0.423 0.797 1.00 0.00 H new ATOM 0 HB2 CYS A 4 0.285 -0.047 -0.816 1.00 0.00 H new ATOM 0 HB3 CYS A 4 0.696 0.779 0.674 1.00 0.00 H new ATOM 51 N GLU A 5 3.070 -1.977 -1.798 1.00 0.00 N ATOM 52 CA GLU A 5 2.949 -3.291 -2.491 1.00 0.00 C ATOM 53 C GLU A 5 3.100 -4.442 -1.491 1.00 0.00 C ATOM 54 O GLU A 5 2.564 -5.515 -1.683 1.00 0.00 O ATOM 55 CB GLU A 5 4.094 -3.310 -3.504 1.00 0.00 C ATOM 56 CG GLU A 5 5.431 -3.263 -2.762 1.00 0.00 C ATOM 57 CD GLU A 5 6.547 -2.890 -3.740 1.00 0.00 C ATOM 58 OE1 GLU A 5 6.597 -1.740 -4.142 1.00 0.00 O ATOM 59 OE2 GLU A 5 7.333 -3.763 -4.072 1.00 0.00 O ATOM 0 H GLU A 5 3.876 -1.415 -2.072 1.00 0.00 H new ATOM 0 HA GLU A 5 1.977 -3.415 -2.968 1.00 0.00 H new ATOM 0 HB2 GLU A 5 4.037 -4.210 -4.117 1.00 0.00 H new ATOM 0 HB3 GLU A 5 4.010 -2.459 -4.180 1.00 0.00 H new ATOM 0 HG2 GLU A 5 5.384 -2.534 -1.953 1.00 0.00 H new ATOM 0 HG3 GLU A 5 5.640 -4.231 -2.307 1.00 0.00 H new ATOM 66 N LEU A 6 3.826 -4.230 -0.428 1.00 0.00 N ATOM 67 CA LEU A 6 4.008 -5.318 0.576 1.00 0.00 C ATOM 68 C LEU A 6 3.171 -5.036 1.826 1.00 0.00 C ATOM 69 O LEU A 6 3.537 -5.403 2.926 1.00 0.00 O ATOM 70 CB LEU A 6 5.499 -5.305 0.911 1.00 0.00 C ATOM 71 CG LEU A 6 6.120 -6.649 0.522 1.00 0.00 C ATOM 72 CD1 LEU A 6 6.973 -6.473 -0.736 1.00 0.00 C ATOM 73 CD2 LEU A 6 6.998 -7.157 1.668 1.00 0.00 C ATOM 0 H LEU A 6 4.300 -3.353 -0.211 1.00 0.00 H new ATOM 0 HA LEU A 6 3.686 -6.287 0.195 1.00 0.00 H new ATOM 0 HB2 LEU A 6 5.996 -4.495 0.377 1.00 0.00 H new ATOM 0 HB3 LEU A 6 5.642 -5.120 1.976 1.00 0.00 H new ATOM 0 HG LEU A 6 5.328 -7.371 0.325 1.00 0.00 H new ATOM 0 HD11 LEU A 6 7.415 -7.430 -1.013 1.00 0.00 H new ATOM 0 HD12 LEU A 6 6.347 -6.113 -1.552 1.00 0.00 H new ATOM 0 HD13 LEU A 6 7.765 -5.751 -0.540 1.00 0.00 H new ATOM 0 HD21 LEU A 6 7.440 -8.114 1.391 1.00 0.00 H new ATOM 0 HD22 LEU A 6 7.790 -6.435 1.867 1.00 0.00 H new ATOM 0 HD23 LEU A 6 6.390 -7.284 2.564 1.00 0.00 H new ATOM 85 N CYS A 7 2.047 -4.394 1.666 1.00 0.00 N ATOM 86 CA CYS A 7 1.183 -4.095 2.843 1.00 0.00 C ATOM 87 C CYS A 7 2.012 -3.473 3.971 1.00 0.00 C ATOM 88 O CYS A 7 1.862 -3.821 5.127 1.00 0.00 O ATOM 89 CB CYS A 7 0.625 -5.451 3.275 1.00 0.00 C ATOM 90 SG CYS A 7 -1.111 -5.577 2.779 1.00 0.00 S ATOM 0 H CYS A 7 1.689 -4.063 0.770 1.00 0.00 H new ATOM 0 HA CYS A 7 0.393 -3.383 2.603 1.00 0.00 H new ATOM 0 HB2 CYS A 7 1.203 -6.255 2.820 1.00 0.00 H new ATOM 0 HB3 CYS A 7 0.715 -5.565 4.355 1.00 0.00 H new ATOM 95 N VAL A 8 2.882 -2.556 3.651 1.00 0.00 N ATOM 96 CA VAL A 8 3.712 -1.916 4.712 1.00 0.00 C ATOM 97 C VAL A 8 2.936 -0.773 5.370 1.00 0.00 C ATOM 98 O VAL A 8 3.450 -0.064 6.212 1.00 0.00 O ATOM 99 CB VAL A 8 4.945 -1.379 3.983 1.00 0.00 C ATOM 100 CG1 VAL A 8 5.876 -0.700 4.990 1.00 0.00 C ATOM 101 CG2 VAL A 8 5.682 -2.536 3.307 1.00 0.00 C ATOM 0 H VAL A 8 3.055 -2.222 2.703 1.00 0.00 H new ATOM 0 HA VAL A 8 3.981 -2.615 5.504 1.00 0.00 H new ATOM 0 HB VAL A 8 4.635 -0.656 3.229 1.00 0.00 H new ATOM 0 HG11 VAL A 8 6.755 -0.317 4.472 1.00 0.00 H new ATOM 0 HG12 VAL A 8 5.351 0.125 5.472 1.00 0.00 H new ATOM 0 HG13 VAL A 8 6.186 -1.423 5.744 1.00 0.00 H new ATOM 0 HG21 VAL A 8 6.561 -2.154 2.787 1.00 0.00 H new ATOM 0 HG22 VAL A 8 5.992 -3.260 4.061 1.00 0.00 H new ATOM 0 HG23 VAL A 8 5.019 -3.021 2.590 1.00 0.00 H new ATOM 111 N ASN A 9 1.699 -0.590 4.994 1.00 0.00 N ATOM 112 CA ASN A 9 0.887 0.506 5.600 1.00 0.00 C ATOM 113 C ASN A 9 -0.495 0.563 4.944 1.00 0.00 C ATOM 114 O ASN A 9 -0.619 0.658 3.740 1.00 0.00 O ATOM 115 CB ASN A 9 1.671 1.788 5.313 1.00 0.00 C ATOM 116 CG ASN A 9 2.139 1.786 3.856 1.00 0.00 C ATOM 117 OD1 ASN A 9 1.618 1.054 3.039 1.00 0.00 O ATOM 118 ND2 ASN A 9 3.108 2.583 3.495 1.00 0.00 N ATOM 0 H ASN A 9 1.215 -1.152 4.293 1.00 0.00 H new ATOM 0 HA ASN A 9 0.726 0.359 6.668 1.00 0.00 H new ATOM 0 HB2 ASN A 9 1.045 2.660 5.504 1.00 0.00 H new ATOM 0 HB3 ASN A 9 2.529 1.859 5.981 1.00 0.00 H new ATOM 0 HD21 ASN A 9 3.428 2.591 2.526 1.00 0.00 H new ATOM 0 HD22 ASN A 9 3.545 3.198 4.182 1.00 0.00 H new ATOM 125 N VAL A 10 -1.537 0.503 5.729 1.00 0.00 N ATOM 126 CA VAL A 10 -2.911 0.552 5.151 1.00 0.00 C ATOM 127 C VAL A 10 -3.182 1.933 4.546 1.00 0.00 C ATOM 128 O VAL A 10 -4.090 2.631 4.949 1.00 0.00 O ATOM 129 CB VAL A 10 -3.845 0.292 6.333 1.00 0.00 C ATOM 130 CG1 VAL A 10 -5.294 0.258 5.842 1.00 0.00 C ATOM 131 CG2 VAL A 10 -3.493 -1.052 6.974 1.00 0.00 C ATOM 0 H VAL A 10 -1.496 0.422 6.745 1.00 0.00 H new ATOM 0 HA VAL A 10 -3.050 -0.177 4.352 1.00 0.00 H new ATOM 0 HB VAL A 10 -3.730 1.088 7.069 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -5.960 0.073 6.685 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -5.546 1.215 5.385 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -5.410 -0.538 5.106 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -4.158 -1.238 7.817 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -3.608 -1.848 6.238 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -2.461 -1.029 7.324 1.00 0.00 H new ATOM 141 N ALA A 11 -2.400 2.329 3.580 1.00 0.00 N ATOM 142 CA ALA A 11 -2.611 3.663 2.949 1.00 0.00 C ATOM 143 C ALA A 11 -2.603 3.535 1.424 1.00 0.00 C ATOM 144 O ALA A 11 -2.163 4.422 0.719 1.00 0.00 O ATOM 145 CB ALA A 11 -1.433 4.514 3.422 1.00 0.00 C ATOM 0 H ALA A 11 -1.624 1.787 3.200 1.00 0.00 H new ATOM 0 HA ALA A 11 -3.569 4.103 3.224 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -1.515 5.515 2.999 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -1.444 4.577 4.510 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -0.499 4.057 3.094 1.00 0.00 H new ATOM 151 N CYS A 12 -3.083 2.436 0.908 1.00 0.00 N ATOM 152 CA CYS A 12 -3.100 2.254 -0.571 1.00 0.00 C ATOM 153 C CYS A 12 -4.208 1.276 -0.973 1.00 0.00 C ATOM 154 O CYS A 12 -4.750 0.565 -0.151 1.00 0.00 O ATOM 155 CB CYS A 12 -1.724 1.682 -0.914 1.00 0.00 C ATOM 156 SG CYS A 12 -0.534 3.037 -1.073 1.00 0.00 S ATOM 0 H CYS A 12 -3.464 1.658 1.446 1.00 0.00 H new ATOM 0 HA CYS A 12 -3.297 3.186 -1.100 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -1.402 0.989 -0.137 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -1.774 1.116 -1.844 1.00 0.00 H new ATOM 161 N THR A 13 -4.550 1.238 -2.232 1.00 0.00 N ATOM 162 CA THR A 13 -5.626 0.309 -2.686 1.00 0.00 C ATOM 163 C THR A 13 -5.044 -1.079 -2.973 1.00 0.00 C ATOM 164 O THR A 13 -5.239 -1.636 -4.035 1.00 0.00 O ATOM 165 CB THR A 13 -6.173 0.937 -3.970 1.00 0.00 C ATOM 166 OG1 THR A 13 -5.090 1.369 -4.782 1.00 0.00 O ATOM 167 CG2 THR A 13 -7.060 2.132 -3.618 1.00 0.00 C ATOM 0 H THR A 13 -4.132 1.809 -2.966 1.00 0.00 H new ATOM 0 HA THR A 13 -6.402 0.176 -1.932 1.00 0.00 H new ATOM 0 HB THR A 13 -6.763 0.199 -4.514 1.00 0.00 H new ATOM 0 HG1 THR A 13 -5.438 1.770 -5.606 1.00 0.00 H new ATOM 0 HG21 THR A 13 -7.449 2.578 -4.533 1.00 0.00 H new ATOM 0 HG22 THR A 13 -7.890 1.798 -2.996 1.00 0.00 H new ATOM 0 HG23 THR A 13 -6.474 2.872 -3.074 1.00 0.00 H new ATOM 175 N GLY A 14 -4.333 -1.641 -2.034 1.00 0.00 N ATOM 176 CA GLY A 14 -3.742 -2.992 -2.255 1.00 0.00 C ATOM 177 C GLY A 14 -3.389 -3.620 -0.906 1.00 0.00 C ATOM 178 O GLY A 14 -2.474 -4.412 -0.800 1.00 0.00 O ATOM 0 H GLY A 14 -4.136 -1.224 -1.124 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -4.448 -3.627 -2.790 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -2.850 -2.913 -2.876 1.00 0.00 H new ATOM 182 N CYS A 15 -4.107 -3.273 0.126 1.00 0.00 N ATOM 183 CA CYS A 15 -3.812 -3.850 1.469 1.00 0.00 C ATOM 184 C CYS A 15 -5.010 -3.653 2.403 1.00 0.00 C ATOM 185 O CYS A 15 -4.923 -2.961 3.400 1.00 0.00 O ATOM 186 CB CYS A 15 -2.600 -3.072 1.977 1.00 0.00 C ATOM 187 SG CYS A 15 -1.948 -3.872 3.464 1.00 0.00 S ATOM 0 H CYS A 15 -4.886 -2.615 0.098 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.617 -4.922 1.425 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.831 -3.032 1.206 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.882 -2.043 2.199 1.00 0.00 H new