USER MOD reduce.3.24.130724 H: found=0, std=0, add=67, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 68 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 4 ASN : amide:sc= -0.113 K(o=-0.11,f=-1.9!) USER MOD Single : A 6 LYS NZ :NH3+ -155:sc= -0.0612 (180deg=-0.477) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 46 N GLU A 3 -0.234 5.321 -0.598 1.00 0.00 N ATOM 47 CA GLU A 3 -1.699 5.094 -0.780 1.00 0.00 C ATOM 48 C GLU A 3 -1.936 4.049 -1.874 1.00 0.00 C ATOM 49 O GLU A 3 -2.932 3.351 -1.866 1.00 0.00 O ATOM 50 CB GLU A 3 -2.391 6.409 -1.147 1.00 0.00 C ATOM 51 CG GLU A 3 -3.909 6.231 -1.073 1.00 0.00 C ATOM 52 CD GLU A 3 -4.597 7.494 -1.591 1.00 0.00 C ATOM 53 OE1 GLU A 3 -3.892 8.429 -1.937 1.00 0.00 O ATOM 54 OE2 GLU A 3 -5.815 7.507 -1.631 1.00 0.00 O ATOM 0 HA GLU A 3 -2.119 4.725 0.155 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -2.074 7.200 -0.467 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -2.100 6.716 -2.151 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -4.214 5.369 -1.666 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -4.213 6.034 -0.045 1.00 0.00 H new ATOM 61 N ASN A 4 -1.030 3.906 -2.797 1.00 0.00 N ATOM 62 CA ASN A 4 -1.226 2.877 -3.855 1.00 0.00 C ATOM 63 C ASN A 4 -1.178 1.498 -3.195 1.00 0.00 C ATOM 64 O ASN A 4 -2.001 0.640 -3.457 1.00 0.00 O ATOM 65 CB ASN A 4 -0.120 2.989 -4.909 1.00 0.00 C ATOM 66 CG ASN A 4 -0.550 2.246 -6.176 1.00 0.00 C ATOM 67 OD1 ASN A 4 -1.723 2.171 -6.481 1.00 0.00 O ATOM 68 ND2 ASN A 4 0.355 1.689 -6.930 1.00 0.00 N ATOM 0 H ASN A 4 -0.170 4.450 -2.866 1.00 0.00 H new ATOM 0 HA ASN A 4 -2.187 3.026 -4.348 1.00 0.00 H new ATOM 0 HB2 ASN A 4 0.076 4.037 -5.137 1.00 0.00 H new ATOM 0 HB3 ASN A 4 0.809 2.568 -4.524 1.00 0.00 H new ATOM 0 HD21 ASN A 4 0.078 1.191 -7.776 1.00 0.00 H new ATOM 0 HD22 ASN A 4 1.341 1.752 -6.675 1.00 0.00 H new ATOM 75 N LEU A 5 -0.227 1.282 -2.327 1.00 0.00 N ATOM 76 CA LEU A 5 -0.134 -0.035 -1.638 1.00 0.00 C ATOM 77 C LEU A 5 -1.382 -0.239 -0.778 1.00 0.00 C ATOM 78 O LEU A 5 -1.977 -1.300 -0.772 1.00 0.00 O ATOM 79 CB LEU A 5 1.110 -0.062 -0.744 1.00 0.00 C ATOM 80 CG LEU A 5 2.381 -0.006 -1.608 1.00 0.00 C ATOM 81 CD1 LEU A 5 3.567 0.409 -0.734 1.00 0.00 C ATOM 82 CD2 LEU A 5 2.669 -1.382 -2.229 1.00 0.00 C ATOM 0 H LEU A 5 0.489 1.960 -2.066 1.00 0.00 H new ATOM 0 HA LEU A 5 -0.062 -0.831 -2.379 1.00 0.00 H new ATOM 0 HB2 LEU A 5 1.091 0.783 -0.055 1.00 0.00 H new ATOM 0 HB3 LEU A 5 1.112 -0.968 -0.138 1.00 0.00 H new ATOM 0 HG LEU A 5 2.232 0.719 -2.408 1.00 0.00 H new ATOM 0 HD11 LEU A 5 4.471 0.450 -1.342 1.00 0.00 H new ATOM 0 HD12 LEU A 5 3.375 1.391 -0.303 1.00 0.00 H new ATOM 0 HD13 LEU A 5 3.701 -0.319 0.066 1.00 0.00 H new ATOM 0 HD21 LEU A 5 3.572 -1.325 -2.837 1.00 0.00 H new ATOM 0 HD22 LEU A 5 2.812 -2.116 -1.436 1.00 0.00 H new ATOM 0 HD23 LEU A 5 1.828 -1.682 -2.855 1.00 0.00 H new ATOM 94 N LYS A 6 -1.792 0.772 -0.061 1.00 0.00 N ATOM 95 CA LYS A 6 -3.012 0.631 0.783 1.00 0.00 C ATOM 96 C LYS A 6 -4.150 0.088 -0.082 1.00 0.00 C ATOM 97 O LYS A 6 -4.959 -0.705 0.356 1.00 0.00 O ATOM 98 CB LYS A 6 -3.413 2.003 1.343 1.00 0.00 C ATOM 99 CG LYS A 6 -2.506 2.373 2.527 1.00 0.00 C ATOM 100 CD LYS A 6 -3.031 3.640 3.210 1.00 0.00 C ATOM 101 CE LYS A 6 -2.349 3.809 4.569 1.00 0.00 C ATOM 102 NZ LYS A 6 -2.851 2.767 5.509 1.00 0.00 N ATOM 0 H LYS A 6 -1.338 1.684 -0.023 1.00 0.00 H new ATOM 0 HA LYS A 6 -2.811 -0.051 1.609 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -3.334 2.760 0.563 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -4.454 1.984 1.664 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -2.473 1.551 3.242 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -1.486 2.533 2.179 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -2.837 4.510 2.583 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -4.111 3.575 3.339 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -1.268 3.724 4.459 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -2.552 4.803 4.969 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -2.746 3.103 6.488 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -3.855 2.578 5.314 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -2.303 1.892 5.382 1.00 0.00 H new ATOM 116 N ASP A 7 -4.208 0.508 -1.320 1.00 0.00 N ATOM 117 CA ASP A 7 -5.280 0.017 -2.229 1.00 0.00 C ATOM 118 C ASP A 7 -5.066 -1.467 -2.487 1.00 0.00 C ATOM 119 O ASP A 7 -5.989 -2.256 -2.425 1.00 0.00 O ATOM 120 CB ASP A 7 -5.232 0.787 -3.551 1.00 0.00 C ATOM 121 CG ASP A 7 -5.171 2.288 -3.267 1.00 0.00 C ATOM 122 OD1 ASP A 7 -5.714 2.703 -2.257 1.00 0.00 O ATOM 123 OD2 ASP A 7 -4.582 3.000 -4.066 1.00 0.00 O ATOM 0 H ASP A 7 -3.556 1.171 -1.739 1.00 0.00 H new ATOM 0 HA ASP A 7 -6.255 0.173 -1.767 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -4.361 0.480 -4.131 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -6.112 0.555 -4.151 1.00 0.00 H new ATOM 128 N SER A 8 -3.855 -1.867 -2.759 1.00 0.00 N ATOM 129 CA SER A 8 -3.595 -3.311 -2.996 1.00 0.00 C ATOM 130 C SER A 8 -4.182 -4.115 -1.834 1.00 0.00 C ATOM 131 O SER A 8 -4.677 -5.210 -2.013 1.00 0.00 O ATOM 132 CB SER A 8 -2.089 -3.550 -3.086 1.00 0.00 C ATOM 133 OG SER A 8 -1.580 -2.905 -4.246 1.00 0.00 O ATOM 0 H SER A 8 -3.039 -1.259 -2.827 1.00 0.00 H new ATOM 0 HA SER A 8 -4.059 -3.626 -3.931 1.00 0.00 H new ATOM 0 HB2 SER A 8 -1.594 -3.165 -2.195 1.00 0.00 H new ATOM 0 HB3 SER A 8 -1.881 -4.619 -3.129 1.00 0.00 H new ATOM 0 HG SER A 8 -0.613 -3.055 -4.306 1.00 0.00 H new ATOM 139 N GLY A 9 -4.151 -3.572 -0.644 1.00 0.00 N ATOM 140 CA GLY A 9 -4.733 -4.304 0.521 1.00 0.00 C ATOM 141 C GLY A 9 -3.735 -5.322 1.072 1.00 0.00 C ATOM 142 O GLY A 9 -4.019 -6.025 2.022 1.00 0.00 O ATOM 0 H GLY A 9 -3.750 -2.659 -0.429 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -5.006 -3.595 1.303 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -5.648 -4.812 0.217 1.00 0.00 H new ATOM 146 N LEU A 10 -2.561 -5.399 0.506 1.00 0.00 N ATOM 147 CA LEU A 10 -1.546 -6.363 1.024 1.00 0.00 C ATOM 148 C LEU A 10 -0.715 -5.662 2.100 1.00 0.00 C ATOM 149 O LEU A 10 0.348 -6.114 2.477 1.00 0.00 O ATOM 150 CB LEU A 10 -0.636 -6.812 -0.122 1.00 0.00 C ATOM 151 CG LEU A 10 -1.474 -7.488 -1.220 1.00 0.00 C ATOM 152 CD1 LEU A 10 -0.686 -7.507 -2.528 1.00 0.00 C ATOM 153 CD2 LEU A 10 -1.811 -8.930 -0.818 1.00 0.00 C ATOM 0 H LEU A 10 -2.261 -4.838 -0.291 1.00 0.00 H new ATOM 0 HA LEU A 10 -2.040 -7.238 1.447 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -0.105 -5.954 -0.534 1.00 0.00 H new ATOM 0 HB3 LEU A 10 0.118 -7.505 0.251 1.00 0.00 H new ATOM 0 HG LEU A 10 -2.398 -6.925 -1.351 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -1.282 -7.987 -3.305 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -0.454 -6.485 -2.828 1.00 0.00 H new ATOM 0 HD13 LEU A 10 0.241 -8.063 -2.386 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -2.404 -9.398 -1.604 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -0.889 -9.493 -0.676 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -2.380 -8.925 0.112 1.00 0.00 H new ATOM 165 N PHE A 11 -1.198 -4.552 2.589 1.00 0.00 N ATOM 166 CA PHE A 11 -0.460 -3.786 3.637 1.00 0.00 C ATOM 167 C PHE A 11 -1.457 -3.277 4.682 1.00 0.00 C ATOM 168 O PHE A 11 -1.645 -2.074 4.756 1.00 0.00 O ATOM 169 CB PHE A 11 0.240 -2.593 2.974 1.00 0.00 C ATOM 170 CG PHE A 11 1.515 -3.051 2.305 1.00 0.00 C ATOM 171 CD1 PHE A 11 1.465 -3.616 1.028 1.00 0.00 C ATOM 172 CD2 PHE A 11 2.741 -2.908 2.962 1.00 0.00 C ATOM 173 CE1 PHE A 11 2.643 -4.039 0.403 1.00 0.00 C ATOM 174 CE2 PHE A 11 3.922 -3.332 2.339 1.00 0.00 C ATOM 175 CZ PHE A 11 3.872 -3.898 1.059 1.00 0.00 C ATOM 176 OXT PHE A 11 -2.015 -4.100 5.387 1.00 0.00 O ATOM 0 H PHE A 11 -2.085 -4.137 2.303 1.00 0.00 H new ATOM 0 HA PHE A 11 0.278 -4.426 4.121 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -0.422 -2.134 2.239 1.00 0.00 H new ATOM 0 HB3 PHE A 11 0.464 -1.831 3.721 1.00 0.00 H new ATOM 0 HD1 PHE A 11 0.517 -3.726 0.523 1.00 0.00 H new ATOM 0 HD2 PHE A 11 2.777 -2.471 3.949 1.00 0.00 H new ATOM 0 HE1 PHE A 11 2.604 -4.474 -0.585 1.00 0.00 H new ATOM 0 HE2 PHE A 11 4.870 -3.223 2.845 1.00 0.00 H new ATOM 0 HZ PHE A 11 4.782 -4.226 0.578 1.00 0.00 H new