USER MOD reduce.3.24.130724 H: found=0, std=0, add=64, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 64 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 8 CYS SG : rot 180:sc= 0 USER MOD Set 1.2: A 12 HIS : no HD1:sc= -2.2 K(o=-2.2,f=-3.8!) USER MOD Single : A 5 ASN : amide:sc= 0 X(o=0,f=-0.0056) USER MOD Single : A 9 HIS : no HD1:sc= -0.0176 X(o=-0.018,f=0) USER MOD Single : A 13 SER OG : rot -0:sc= 1.1 USER MOD ----------------------------------------------------------------- ATOM 39 N ASN A 5 5.930 -0.583 2.376 1.00 0.00 N ATOM 40 CA ASN A 5 6.254 -1.999 2.268 1.00 0.00 C ATOM 41 C ASN A 5 5.130 -2.727 1.549 1.00 0.00 C ATOM 42 O ASN A 5 3.964 -2.578 1.907 1.00 0.00 O ATOM 43 CB ASN A 5 6.472 -2.618 3.650 1.00 0.00 C ATOM 44 CG ASN A 5 7.774 -2.179 4.289 1.00 0.00 C ATOM 45 OD1 ASN A 5 8.854 -2.471 3.784 1.00 0.00 O ATOM 46 ND2 ASN A 5 7.680 -1.477 5.408 1.00 0.00 N ATOM 0 HA ASN A 5 7.178 -2.099 1.699 1.00 0.00 H new ATOM 0 HB2 ASN A 5 5.642 -2.344 4.301 1.00 0.00 H new ATOM 0 HB3 ASN A 5 6.463 -3.704 3.562 1.00 0.00 H new ATOM 0 HD21 ASN A 5 8.525 -1.158 5.882 1.00 0.00 H new ATOM 0 HD22 ASN A 5 6.763 -1.255 5.795 1.00 0.00 H new ATOM 53 N PRO A 6 5.466 -3.513 0.515 1.00 0.00 N ATOM 54 CA PRO A 6 4.486 -4.257 -0.285 1.00 0.00 C ATOM 55 C PRO A 6 3.537 -5.114 0.552 1.00 0.00 C ATOM 56 O PRO A 6 2.332 -5.128 0.306 1.00 0.00 O ATOM 57 CB PRO A 6 5.350 -5.150 -1.192 1.00 0.00 C ATOM 58 CG PRO A 6 6.738 -5.058 -0.648 1.00 0.00 C ATOM 59 CD PRO A 6 6.833 -3.721 0.023 1.00 0.00 C ATOM 0 HA PRO A 6 3.831 -3.574 -0.827 1.00 0.00 H new ATOM 0 HB2 PRO A 6 4.993 -6.180 -1.182 1.00 0.00 H new ATOM 0 HB3 PRO A 6 5.312 -4.810 -2.227 1.00 0.00 H new ATOM 0 HG2 PRO A 6 6.934 -5.864 0.059 1.00 0.00 H new ATOM 0 HG3 PRO A 6 7.476 -5.147 -1.445 1.00 0.00 H new ATOM 0 HD2 PRO A 6 7.560 -3.726 0.835 1.00 0.00 H new ATOM 0 HD3 PRO A 6 7.137 -2.939 -0.673 1.00 0.00 H new ATOM 67 N VAL A 7 4.079 -5.824 1.534 1.00 0.00 N ATOM 68 CA VAL A 7 3.270 -6.685 2.391 1.00 0.00 C ATOM 69 C VAL A 7 2.256 -5.872 3.186 1.00 0.00 C ATOM 70 O VAL A 7 1.064 -6.169 3.183 1.00 0.00 O ATOM 71 CB VAL A 7 4.153 -7.494 3.366 1.00 0.00 C ATOM 72 CG1 VAL A 7 3.309 -8.452 4.195 1.00 0.00 C ATOM 73 CG2 VAL A 7 5.234 -8.250 2.608 1.00 0.00 C ATOM 0 H VAL A 7 5.074 -5.821 1.757 1.00 0.00 H new ATOM 0 HA VAL A 7 2.739 -7.377 1.738 1.00 0.00 H new ATOM 0 HB VAL A 7 4.637 -6.793 4.047 1.00 0.00 H new ATOM 0 HG11 VAL A 7 3.953 -9.010 4.874 1.00 0.00 H new ATOM 0 HG12 VAL A 7 2.577 -7.886 4.772 1.00 0.00 H new ATOM 0 HG13 VAL A 7 2.791 -9.146 3.533 1.00 0.00 H new ATOM 0 HG21 VAL A 7 5.846 -8.814 3.312 1.00 0.00 H new ATOM 0 HG22 VAL A 7 4.770 -8.937 1.900 1.00 0.00 H new ATOM 0 HG23 VAL A 7 5.862 -7.542 2.068 1.00 0.00 H new ATOM 83 N CYS A 8 2.743 -4.838 3.855 1.00 0.00 N ATOM 84 CA CYS A 8 1.885 -3.971 4.657 1.00 0.00 C ATOM 85 C CYS A 8 0.897 -3.231 3.771 1.00 0.00 C ATOM 86 O CYS A 8 -0.263 -3.059 4.127 1.00 0.00 O ATOM 87 CB CYS A 8 2.723 -2.961 5.429 1.00 0.00 C ATOM 88 SG CYS A 8 1.821 -2.073 6.743 1.00 0.00 S ATOM 0 H CYS A 8 3.729 -4.576 3.860 1.00 0.00 H new ATOM 0 HA CYS A 8 1.336 -4.597 5.361 1.00 0.00 H new ATOM 0 HB2 CYS A 8 3.572 -3.479 5.875 1.00 0.00 H new ATOM 0 HB3 CYS A 8 3.127 -2.232 4.727 1.00 0.00 H new ATOM 0 HG CYS A 8 2.626 -1.242 7.336 1.00 0.00 H new ATOM 93 N HIS A 9 1.378 -2.785 2.622 1.00 0.00 N ATOM 94 CA HIS A 9 0.551 -2.047 1.673 1.00 0.00 C ATOM 95 C HIS A 9 -0.641 -2.890 1.233 1.00 0.00 C ATOM 96 O HIS A 9 -1.760 -2.394 1.164 1.00 0.00 O ATOM 97 CB HIS A 9 1.375 -1.630 0.454 1.00 0.00 C ATOM 98 CG HIS A 9 0.796 -0.467 -0.301 1.00 0.00 C ATOM 99 ND1 HIS A 9 1.462 0.173 -1.326 1.00 0.00 N ATOM 100 CD2 HIS A 9 -0.391 0.172 -0.173 1.00 0.00 C ATOM 101 CE1 HIS A 9 0.709 1.153 -1.794 1.00 0.00 C ATOM 102 NE2 HIS A 9 -0.419 1.171 -1.112 1.00 0.00 N ATOM 0 H HIS A 9 2.343 -2.921 2.320 1.00 0.00 H new ATOM 0 HA HIS A 9 0.181 -1.150 2.170 1.00 0.00 H new ATOM 0 HB2 HIS A 9 2.383 -1.374 0.779 1.00 0.00 H new ATOM 0 HB3 HIS A 9 1.464 -2.481 -0.221 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -1.171 -0.062 0.537 1.00 0.00 H new ATOM 0 HE1 HIS A 9 0.973 1.824 -2.598 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -1.189 1.823 -1.259 1.00 0.00 H new ATOM 111 N LEU A 10 -0.391 -4.159 0.940 1.00 0.00 N ATOM 112 CA LEU A 10 -1.453 -5.065 0.513 1.00 0.00 C ATOM 113 C LEU A 10 -2.403 -5.367 1.670 1.00 0.00 C ATOM 114 O LEU A 10 -3.622 -5.333 1.513 1.00 0.00 O ATOM 115 CB LEU A 10 -0.864 -6.368 -0.035 1.00 0.00 C ATOM 116 CG LEU A 10 -0.046 -6.222 -1.321 1.00 0.00 C ATOM 117 CD1 LEU A 10 0.526 -7.566 -1.742 1.00 0.00 C ATOM 118 CD2 LEU A 10 -0.898 -5.632 -2.434 1.00 0.00 C ATOM 0 H LEU A 10 0.534 -4.585 0.989 1.00 0.00 H new ATOM 0 HA LEU A 10 -2.015 -4.574 -0.281 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -0.230 -6.812 0.732 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -1.679 -7.068 -0.219 1.00 0.00 H new ATOM 0 HG LEU A 10 0.782 -5.540 -1.126 1.00 0.00 H new ATOM 0 HD11 LEU A 10 1.105 -7.444 -2.658 1.00 0.00 H new ATOM 0 HD12 LEU A 10 1.172 -7.950 -0.953 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -0.288 -8.269 -1.918 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -0.299 -5.536 -3.339 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -1.747 -6.287 -2.629 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -1.260 -4.649 -2.133 1.00 0.00 H new ATOM 130 N GLU A 11 -1.835 -5.659 2.830 1.00 0.00 N ATOM 131 CA GLU A 11 -2.625 -5.968 4.016 1.00 0.00 C ATOM 132 C GLU A 11 -3.445 -4.752 4.461 1.00 0.00 C ATOM 133 O GLU A 11 -4.607 -4.872 4.846 1.00 0.00 O ATOM 134 CB GLU A 11 -1.699 -6.432 5.147 1.00 0.00 C ATOM 135 CG GLU A 11 -2.429 -6.879 6.405 1.00 0.00 C ATOM 136 CD GLU A 11 -1.482 -7.182 7.552 1.00 0.00 C ATOM 137 OE1 GLU A 11 -0.776 -6.251 8.005 1.00 0.00 O ATOM 138 OE2 GLU A 11 -1.445 -8.342 8.000 1.00 0.00 O ATOM 0 H GLU A 11 -0.826 -5.689 2.977 1.00 0.00 H new ATOM 0 HA GLU A 11 -3.322 -6.770 3.771 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -1.085 -7.256 4.784 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -1.021 -5.618 5.403 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -3.128 -6.100 6.711 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -3.020 -7.767 6.182 1.00 0.00 H new ATOM 145 N HIS A 12 -2.828 -3.580 4.415 1.00 0.00 N ATOM 146 CA HIS A 12 -3.492 -2.347 4.827 1.00 0.00 C ATOM 147 C HIS A 12 -3.883 -1.507 3.614 1.00 0.00 C ATOM 148 O HIS A 12 -3.785 -0.282 3.654 1.00 0.00 O ATOM 149 CB HIS A 12 -2.593 -1.493 5.751 1.00 0.00 C ATOM 150 CG HIS A 12 -1.969 -2.226 6.909 1.00 0.00 C ATOM 151 ND1 HIS A 12 -1.540 -1.596 8.062 1.00 0.00 N ATOM 152 CD2 HIS A 12 -1.670 -3.531 7.074 1.00 0.00 C ATOM 153 CE1 HIS A 12 -1.010 -2.493 8.879 1.00 0.00 C ATOM 154 NE2 HIS A 12 -1.081 -3.670 8.298 1.00 0.00 N ATOM 0 H HIS A 12 -1.867 -3.455 4.096 1.00 0.00 H new ATOM 0 HA HIS A 12 -4.386 -2.643 5.376 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -1.796 -1.055 5.150 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -3.186 -0.667 6.144 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -1.862 -4.323 6.366 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -0.592 -2.292 9.854 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -0.749 -4.548 8.698 1.00 0.00 H new ATOM 163 N SER A 13 -4.318 -2.156 2.539 1.00 0.00 N ATOM 164 CA SER A 13 -4.708 -1.442 1.321 1.00 0.00 C ATOM 165 C SER A 13 -5.852 -0.465 1.577 1.00 0.00 C ATOM 166 O SER A 13 -5.914 0.597 0.966 1.00 0.00 O ATOM 167 CB SER A 13 -5.099 -2.425 0.218 1.00 0.00 C ATOM 168 OG SER A 13 -3.969 -3.141 -0.244 1.00 0.00 O ATOM 0 H SER A 13 -4.410 -3.170 2.483 1.00 0.00 H new ATOM 0 HA SER A 13 -3.841 -0.867 0.995 1.00 0.00 H new ATOM 0 HB2 SER A 13 -5.847 -3.122 0.595 1.00 0.00 H new ATOM 0 HB3 SER A 13 -5.556 -1.885 -0.611 1.00 0.00 H new ATOM 0 HG SER A 13 -3.172 -2.844 0.243 1.00 0.00 H new