USER MOD reduce.3.24.130724 H: found=0, std=0, add=61, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 61 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 7 ASN : amide:sc= -0.0772 K(o=-0.077,f=-1.3) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 SER OG : rot 180:sc= 0.003 USER MOD ----------------------------------------------------------------- ATOM 67 N PRO A 5 -7.499 5.905 -4.933 1.00 0.00 N ATOM 68 CA PRO A 5 -7.026 6.017 -6.338 1.00 0.00 C ATOM 69 C PRO A 5 -5.499 5.978 -6.420 1.00 0.00 C ATOM 70 O PRO A 5 -4.852 6.993 -6.587 1.00 0.00 O ATOM 71 CB PRO A 5 -7.558 7.376 -6.794 1.00 0.00 C ATOM 72 CG PRO A 5 -7.726 8.186 -5.549 1.00 0.00 C ATOM 73 CD PRO A 5 -7.895 7.208 -4.381 1.00 0.00 C ATOM 0 HA PRO A 5 -7.374 5.192 -6.959 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -6.863 7.857 -7.483 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -8.506 7.268 -7.321 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -6.859 8.827 -5.389 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -8.595 8.839 -5.631 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -7.268 7.488 -3.535 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -8.924 7.191 -4.023 1.00 0.00 H new ATOM 81 N GLU A 6 -4.921 4.812 -6.288 1.00 0.00 N ATOM 82 CA GLU A 6 -3.437 4.691 -6.339 1.00 0.00 C ATOM 83 C GLU A 6 -2.798 5.967 -5.793 1.00 0.00 C ATOM 84 O GLU A 6 -1.951 6.572 -6.419 1.00 0.00 O ATOM 85 CB GLU A 6 -2.985 4.450 -7.779 1.00 0.00 C ATOM 86 CG GLU A 6 -3.447 5.609 -8.666 1.00 0.00 C ATOM 87 CD GLU A 6 -2.593 5.653 -9.935 1.00 0.00 C ATOM 88 OE1 GLU A 6 -2.258 4.593 -10.438 1.00 0.00 O ATOM 89 OE2 GLU A 6 -2.290 6.747 -10.383 1.00 0.00 O ATOM 0 H GLU A 6 -5.419 3.933 -6.146 1.00 0.00 H new ATOM 0 HA GLU A 6 -3.123 3.846 -5.726 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -1.900 4.359 -7.819 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -3.397 3.511 -8.147 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -4.498 5.485 -8.926 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -3.362 6.551 -8.125 1.00 0.00 H new ATOM 96 N ASN A 7 -3.196 6.373 -4.617 1.00 0.00 N ATOM 97 CA ASN A 7 -2.621 7.596 -4.009 1.00 0.00 C ATOM 98 C ASN A 7 -2.874 7.572 -2.502 1.00 0.00 C ATOM 99 O ASN A 7 -3.285 8.549 -1.911 1.00 0.00 O ATOM 100 CB ASN A 7 -3.265 8.839 -4.626 1.00 0.00 C ATOM 101 CG ASN A 7 -2.278 9.993 -4.603 1.00 0.00 C ATOM 102 OD1 ASN A 7 -1.329 9.994 -3.843 1.00 0.00 O ATOM 103 ND2 ASN A 7 -2.468 10.985 -5.416 1.00 0.00 N ATOM 0 H ASN A 7 -3.901 5.902 -4.051 1.00 0.00 H new ATOM 0 HA ASN A 7 -1.548 7.627 -4.199 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -3.571 8.631 -5.651 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -4.165 9.107 -4.072 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -1.819 11.772 -5.420 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -3.266 10.978 -6.051 1.00 0.00 H new ATOM 110 N TYR A 8 -2.630 6.453 -1.880 1.00 0.00 N ATOM 111 CA TYR A 8 -2.851 6.340 -0.410 1.00 0.00 C ATOM 112 C TYR A 8 -1.925 5.259 0.148 1.00 0.00 C ATOM 113 O TYR A 8 -1.335 5.408 1.199 1.00 0.00 O ATOM 114 CB TYR A 8 -4.308 5.948 -0.148 1.00 0.00 C ATOM 115 CG TYR A 8 -4.676 6.270 1.281 1.00 0.00 C ATOM 116 CD1 TYR A 8 -5.076 7.565 1.627 1.00 0.00 C ATOM 117 CD2 TYR A 8 -4.623 5.268 2.258 1.00 0.00 C ATOM 118 CE1 TYR A 8 -5.422 7.861 2.951 1.00 0.00 C ATOM 119 CE2 TYR A 8 -4.969 5.563 3.582 1.00 0.00 C ATOM 120 CZ TYR A 8 -5.367 6.860 3.929 1.00 0.00 C ATOM 121 OH TYR A 8 -5.709 7.151 5.234 1.00 0.00 O ATOM 0 H TYR A 8 -2.284 5.605 -2.330 1.00 0.00 H new ATOM 0 HA TYR A 8 -2.639 7.294 0.074 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -4.967 6.483 -0.832 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -4.448 4.884 -0.338 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -5.118 8.337 0.873 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -4.315 4.268 1.990 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -5.731 8.861 3.218 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -4.929 4.790 4.336 1.00 0.00 H new ATOM 0 HH TYR A 8 -5.617 6.345 5.784 1.00 0.00 H new ATOM 131 N PHE A 9 -1.793 4.173 -0.561 1.00 0.00 N ATOM 132 CA PHE A 9 -0.906 3.067 -0.103 1.00 0.00 C ATOM 133 C PHE A 9 -0.379 2.329 -1.325 1.00 0.00 C ATOM 134 O PHE A 9 -0.393 2.840 -2.427 1.00 0.00 O ATOM 135 CB PHE A 9 -1.695 2.094 0.782 1.00 0.00 C ATOM 136 CG PHE A 9 -2.388 1.060 -0.078 1.00 0.00 C ATOM 137 CD1 PHE A 9 -3.442 1.441 -0.915 1.00 0.00 C ATOM 138 CD2 PHE A 9 -1.980 -0.281 -0.034 1.00 0.00 C ATOM 139 CE1 PHE A 9 -4.089 0.486 -1.708 1.00 0.00 C ATOM 140 CE2 PHE A 9 -2.629 -1.236 -0.828 1.00 0.00 C ATOM 141 CZ PHE A 9 -3.683 -0.852 -1.664 1.00 0.00 C ATOM 0 H PHE A 9 -2.267 4.003 -1.448 1.00 0.00 H new ATOM 0 HA PHE A 9 -0.078 3.476 0.476 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -1.023 1.603 1.486 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -2.431 2.641 1.372 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -3.757 2.473 -0.949 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -1.166 -0.577 0.611 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -4.902 0.782 -2.354 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -2.315 -2.269 -0.795 1.00 0.00 H new ATOM 0 HZ PHE A 9 -4.183 -1.588 -2.275 1.00 0.00 H new ATOM 151 N SER A 10 0.076 1.129 -1.143 1.00 0.00 N ATOM 152 CA SER A 10 0.593 0.353 -2.300 1.00 0.00 C ATOM 153 C SER A 10 -0.595 -0.208 -3.080 1.00 0.00 C ATOM 154 O SER A 10 -1.116 -1.259 -2.766 1.00 0.00 O ATOM 155 CB SER A 10 1.468 -0.796 -1.798 1.00 0.00 C ATOM 156 OG SER A 10 2.191 -0.372 -0.650 1.00 0.00 O ATOM 0 H SER A 10 0.114 0.649 -0.244 1.00 0.00 H new ATOM 0 HA SER A 10 1.191 0.998 -2.945 1.00 0.00 H new ATOM 0 HB2 SER A 10 0.849 -1.659 -1.553 1.00 0.00 H new ATOM 0 HB3 SER A 10 2.158 -1.111 -2.581 1.00 0.00 H new ATOM 0 HG SER A 10 2.751 -1.108 -0.326 1.00 0.00 H new ATOM 162 N GLU A 11 -1.038 0.490 -4.093 1.00 0.00 N ATOM 163 CA GLU A 11 -2.196 0.000 -4.876 1.00 0.00 C ATOM 164 C GLU A 11 -1.726 -1.092 -5.828 1.00 0.00 C ATOM 165 O GLU A 11 -2.172 -1.207 -6.952 1.00 0.00 O ATOM 166 CB GLU A 11 -2.823 1.159 -5.654 1.00 0.00 C ATOM 167 CG GLU A 11 -3.877 0.630 -6.634 1.00 0.00 C ATOM 168 CD GLU A 11 -4.448 -0.695 -6.122 1.00 0.00 C ATOM 169 OE1 GLU A 11 -4.951 -0.711 -5.010 1.00 0.00 O ATOM 170 OE2 GLU A 11 -4.373 -1.671 -6.850 1.00 0.00 O ATOM 0 H GLU A 11 -0.644 1.377 -4.407 1.00 0.00 H new ATOM 0 HA GLU A 11 -2.950 -0.411 -4.206 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -3.281 1.865 -4.962 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -2.050 1.702 -6.198 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -4.678 1.360 -6.749 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -3.431 0.487 -7.619 1.00 0.00 H new ATOM 177 N ARG A 12 -0.833 -1.905 -5.356 1.00 0.00 N ATOM 178 CA ARG A 12 -0.310 -3.019 -6.169 1.00 0.00 C ATOM 179 C ARG A 12 -0.581 -4.323 -5.424 1.00 0.00 C ATOM 180 O ARG A 12 -0.954 -4.314 -4.267 1.00 0.00 O ATOM 181 CB ARG A 12 1.198 -2.847 -6.372 1.00 0.00 C ATOM 182 CG ARG A 12 1.691 -1.637 -5.576 1.00 0.00 C ATOM 183 CD ARG A 12 1.278 -0.349 -6.291 1.00 0.00 C ATOM 184 NE ARG A 12 2.489 0.324 -6.837 1.00 0.00 N ATOM 185 CZ ARG A 12 2.837 0.130 -8.079 1.00 0.00 C ATOM 186 NH1 ARG A 12 2.137 0.662 -9.042 1.00 0.00 N ATOM 187 NH2 ARG A 12 3.883 -0.599 -8.358 1.00 0.00 N ATOM 0 H ARG A 12 -0.437 -1.840 -4.418 1.00 0.00 H new ATOM 0 HA ARG A 12 -0.797 -3.033 -7.144 1.00 0.00 H new ATOM 0 HB2 ARG A 12 1.723 -3.746 -6.048 1.00 0.00 H new ATOM 0 HB3 ARG A 12 1.419 -2.712 -7.431 1.00 0.00 H new ATOM 0 HG2 ARG A 12 1.273 -1.656 -4.570 1.00 0.00 H new ATOM 0 HG3 ARG A 12 2.775 -1.675 -5.471 1.00 0.00 H new ATOM 0 HD2 ARG A 12 0.580 -0.575 -7.097 1.00 0.00 H new ATOM 0 HD3 ARG A 12 0.761 0.315 -5.598 1.00 0.00 H new ATOM 0 HE ARG A 12 3.046 0.936 -6.240 1.00 0.00 H new ATOM 0 HH11 ARG A 12 1.318 1.229 -8.824 1.00 0.00 H new ATOM 0 HH12 ARG A 12 2.409 0.511 -10.013 1.00 0.00 H new ATOM 0 HH21 ARG A 12 4.429 -1.017 -7.605 1.00 0.00 H new ATOM 0 HH22 ARG A 12 4.155 -0.750 -9.329 1.00 0.00 H new