USER MOD reduce.3.24.130724 H: found=0, std=0, add=95, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 96 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 3 CYS SG : rot 180:sc= 0 USER MOD Single : A 5 GLN : amide:sc=-0.00523 K(o=-0.0052,f=-1.2) USER MOD Single : A 9 ASN : amide:sc= -4.7! C(o=-4.7!,f=-6.8!) USER MOD Single : A 14 ASN : amide:sc= -0.113 K(o=-0.11,f=-1.8!) USER MOD Single : A 16 CYS SG : rot -177:sc= -1.53! USER MOD ----------------------------------------------------------------- ATOM 23 N PHE A 2 10.984 -1.871 5.314 1.00 0.00 N ATOM 24 CA PHE A 2 10.091 -1.362 4.280 1.00 0.00 C ATOM 25 C PHE A 2 10.565 -1.800 2.899 1.00 0.00 C ATOM 26 O PHE A 2 11.586 -1.326 2.402 1.00 0.00 O ATOM 27 CB PHE A 2 10.036 0.165 4.346 1.00 0.00 C ATOM 28 CG PHE A 2 9.287 0.703 3.151 1.00 0.00 C ATOM 29 CD1 PHE A 2 8.159 0.029 2.668 1.00 0.00 C ATOM 30 CD2 PHE A 2 9.718 1.882 2.530 1.00 0.00 C ATOM 31 CE1 PHE A 2 7.461 0.536 1.564 1.00 0.00 C ATOM 32 CE2 PHE A 2 9.022 2.385 1.426 1.00 0.00 C ATOM 33 CZ PHE A 2 7.893 1.713 0.943 1.00 0.00 C ATOM 0 HA PHE A 2 9.094 -1.768 4.452 1.00 0.00 H new ATOM 0 HB2 PHE A 2 9.545 0.481 5.266 1.00 0.00 H new ATOM 0 HB3 PHE A 2 11.046 0.574 4.367 1.00 0.00 H new ATOM 0 HD1 PHE A 2 7.827 -0.881 3.146 1.00 0.00 H new ATOM 0 HD2 PHE A 2 10.587 2.403 2.903 1.00 0.00 H new ATOM 0 HE1 PHE A 2 6.589 0.018 1.192 1.00 0.00 H new ATOM 0 HE2 PHE A 2 9.356 3.293 0.946 1.00 0.00 H new ATOM 0 HZ PHE A 2 7.356 2.103 0.091 1.00 0.00 H new ATOM 43 N CYS A 3 9.811 -2.704 2.281 1.00 0.00 N ATOM 44 CA CYS A 3 10.158 -3.197 0.954 1.00 0.00 C ATOM 45 C CYS A 3 9.018 -2.947 -0.026 1.00 0.00 C ATOM 46 O CYS A 3 7.855 -3.209 0.280 1.00 0.00 O ATOM 47 CB CYS A 3 10.461 -4.696 1.010 1.00 0.00 C ATOM 48 SG CYS A 3 12.215 -4.972 0.658 1.00 0.00 S ATOM 0 H CYS A 3 8.961 -3.107 2.675 1.00 0.00 H new ATOM 0 HA CYS A 3 11.043 -2.661 0.612 1.00 0.00 H new ATOM 0 HB2 CYS A 3 10.210 -5.092 1.994 1.00 0.00 H new ATOM 0 HB3 CYS A 3 9.846 -5.229 0.286 1.00 0.00 H new ATOM 0 HG CYS A 3 12.472 -6.245 0.708 1.00 0.00 H new ATOM 53 N VAL A 4 9.359 -2.445 -1.207 1.00 0.00 N ATOM 54 CA VAL A 4 8.357 -2.172 -2.227 1.00 0.00 C ATOM 55 C VAL A 4 8.629 -3.008 -3.471 1.00 0.00 C ATOM 56 O VAL A 4 9.751 -3.037 -3.977 1.00 0.00 O ATOM 57 CB VAL A 4 8.374 -0.688 -2.592 1.00 0.00 C ATOM 58 CG1 VAL A 4 7.797 0.127 -1.437 1.00 0.00 C ATOM 59 CG2 VAL A 4 9.816 -0.246 -2.853 1.00 0.00 C ATOM 0 H VAL A 4 10.316 -2.220 -1.480 1.00 0.00 H new ATOM 0 HA VAL A 4 7.376 -2.434 -1.831 1.00 0.00 H new ATOM 0 HB VAL A 4 7.774 -0.527 -3.487 1.00 0.00 H new ATOM 0 HG11 VAL A 4 7.809 1.185 -1.697 1.00 0.00 H new ATOM 0 HG12 VAL A 4 6.771 -0.188 -1.246 1.00 0.00 H new ATOM 0 HG13 VAL A 4 8.398 -0.034 -0.542 1.00 0.00 H new ATOM 0 HG21 VAL A 4 9.831 0.812 -3.114 1.00 0.00 H new ATOM 0 HG22 VAL A 4 10.414 -0.407 -1.956 1.00 0.00 H new ATOM 0 HG23 VAL A 4 10.232 -0.828 -3.676 1.00 0.00 H new ATOM 69 N GLN A 5 7.598 -3.685 -3.959 1.00 0.00 N ATOM 70 CA GLN A 5 7.740 -4.518 -5.146 1.00 0.00 C ATOM 71 C GLN A 5 9.089 -5.231 -5.148 1.00 0.00 C ATOM 72 O GLN A 5 9.977 -4.897 -5.932 1.00 0.00 O ATOM 73 CB GLN A 5 7.613 -3.655 -6.404 1.00 0.00 C ATOM 74 CG GLN A 5 8.084 -2.230 -6.099 1.00 0.00 C ATOM 75 CD GLN A 5 7.999 -1.372 -7.356 1.00 0.00 C ATOM 76 OE1 GLN A 5 8.058 -1.894 -8.470 1.00 0.00 O ATOM 77 NE2 GLN A 5 7.867 -0.078 -7.246 1.00 0.00 N ATOM 0 H GLN A 5 6.661 -3.675 -3.555 1.00 0.00 H new ATOM 0 HA GLN A 5 6.950 -5.269 -5.137 1.00 0.00 H new ATOM 0 HB2 GLN A 5 8.209 -4.081 -7.211 1.00 0.00 H new ATOM 0 HB3 GLN A 5 6.578 -3.642 -6.745 1.00 0.00 H new ATOM 0 HG2 GLN A 5 7.469 -1.796 -5.310 1.00 0.00 H new ATOM 0 HG3 GLN A 5 9.109 -2.248 -5.730 1.00 0.00 H new ATOM 0 HE21 GLN A 5 7.818 0.353 -6.323 1.00 0.00 H new ATOM 0 HE22 GLN A 5 7.813 0.502 -8.083 1.00 0.00 H new ATOM 86 N GLY A 6 9.235 -6.219 -4.268 1.00 0.00 N ATOM 87 CA GLY A 6 10.480 -6.976 -4.181 1.00 0.00 C ATOM 88 C GLY A 6 11.648 -6.078 -3.788 1.00 0.00 C ATOM 89 O GLY A 6 12.469 -5.708 -4.629 1.00 0.00 O ATOM 0 H GLY A 6 8.513 -6.512 -3.610 1.00 0.00 H new ATOM 0 HA2 GLY A 6 10.371 -7.776 -3.449 1.00 0.00 H new ATOM 0 HA3 GLY A 6 10.689 -7.449 -5.141 1.00 0.00 H new ATOM 105 N ALA A 8 12.404 -3.259 -3.781 1.00 0.00 N ATOM 106 CA ALA A 8 12.778 -2.363 -4.869 1.00 0.00 C ATOM 107 C ALA A 8 12.624 -0.906 -4.447 1.00 0.00 C ATOM 108 O ALA A 8 12.054 -0.097 -5.178 1.00 0.00 O ATOM 109 CB ALA A 8 11.900 -2.632 -6.091 1.00 0.00 C ATOM 0 HA ALA A 8 13.823 -2.548 -5.119 1.00 0.00 H new ATOM 0 HB1 ALA A 8 12.185 -1.959 -6.899 1.00 0.00 H new ATOM 0 HB2 ALA A 8 12.033 -3.664 -6.414 1.00 0.00 H new ATOM 0 HB3 ALA A 8 10.855 -2.465 -5.832 1.00 0.00 H new ATOM 115 N ASN A 9 13.132 -0.576 -3.265 1.00 0.00 N ATOM 116 CA ASN A 9 13.038 0.790 -2.764 1.00 0.00 C ATOM 117 C ASN A 9 14.009 1.699 -3.520 1.00 0.00 C ATOM 118 O ASN A 9 13.632 2.336 -4.502 1.00 0.00 O ATOM 119 CB ASN A 9 13.357 0.814 -1.269 1.00 0.00 C ATOM 120 CG ASN A 9 12.297 1.611 -0.516 1.00 0.00 C ATOM 121 OD1 ASN A 9 11.532 2.360 -1.124 1.00 0.00 O ATOM 122 ND2 ASN A 9 12.206 1.488 0.780 1.00 0.00 N ATOM 0 H ASN A 9 13.608 -1.228 -2.642 1.00 0.00 H new ATOM 0 HA ASN A 9 12.023 1.156 -2.921 1.00 0.00 H new ATOM 0 HB2 ASN A 9 13.399 -0.204 -0.883 1.00 0.00 H new ATOM 0 HB3 ASN A 9 14.339 1.258 -1.107 1.00 0.00 H new ATOM 0 HD21 ASN A 9 11.499 2.014 1.294 1.00 0.00 H new ATOM 0 HD22 ASN A 9 12.842 0.866 1.279 1.00 0.00 H new ATOM 129 N ARG A 10 15.262 1.734 -3.075 1.00 0.00 N ATOM 130 CA ARG A 10 16.275 2.552 -3.734 1.00 0.00 C ATOM 131 C ARG A 10 15.884 4.029 -3.724 1.00 0.00 C ATOM 132 O ARG A 10 15.996 4.721 -4.736 1.00 0.00 O ATOM 133 CB ARG A 10 16.459 2.080 -5.173 1.00 0.00 C ATOM 134 CG ARG A 10 17.182 0.732 -5.186 1.00 0.00 C ATOM 135 CD ARG A 10 16.293 -0.327 -4.528 1.00 0.00 C ATOM 136 NE ARG A 10 16.860 -1.657 -4.727 1.00 0.00 N ATOM 137 CZ ARG A 10 16.589 -2.358 -5.824 1.00 0.00 C ATOM 138 NH1 ARG A 10 15.804 -1.857 -6.739 1.00 0.00 N1+ ATOM 139 NH2 ARG A 10 17.105 -3.546 -5.987 1.00 0.00 N ATOM 0 H ARG A 10 15.598 1.210 -2.267 1.00 0.00 H new ATOM 0 HA ARG A 10 17.211 2.443 -3.186 1.00 0.00 H new ATOM 0 HB2 ARG A 10 15.489 1.988 -5.662 1.00 0.00 H new ATOM 0 HB3 ARG A 10 17.032 2.816 -5.737 1.00 0.00 H new ATOM 0 HG2 ARG A 10 17.415 0.442 -6.210 1.00 0.00 H new ATOM 0 HG3 ARG A 10 18.130 0.810 -4.653 1.00 0.00 H new ATOM 0 HD2 ARG A 10 16.197 -0.120 -3.462 1.00 0.00 H new ATOM 0 HD3 ARG A 10 15.290 -0.284 -4.952 1.00 0.00 H new ATOM 0 HE ARG A 10 17.473 -2.054 -4.015 1.00 0.00 H new ATOM 0 HH11 ARG A 10 15.400 -0.929 -6.612 1.00 0.00 H new ATOM 0 HH12 ARG A 10 15.595 -2.393 -7.581 1.00 0.00 H new ATOM 0 HH21 ARG A 10 17.718 -3.938 -5.272 1.00 0.00 H new ATOM 0 HH22 ARG A 10 16.896 -4.082 -6.829 1.00 0.00 H new ATOM 153 N PHE A 11 15.426 4.501 -2.572 1.00 0.00 N ATOM 154 CA PHE A 11 15.019 5.895 -2.427 1.00 0.00 C ATOM 155 C PHE A 11 14.384 6.116 -1.064 1.00 0.00 C ATOM 156 O PHE A 11 14.208 7.254 -0.636 1.00 0.00 O ATOM 157 CB PHE A 11 13.997 6.258 -3.502 1.00 0.00 C ATOM 158 CG PHE A 11 12.743 5.459 -3.256 1.00 0.00 C ATOM 159 CD1 PHE A 11 11.954 5.728 -2.131 1.00 0.00 C ATOM 160 CD2 PHE A 11 12.380 4.439 -4.138 1.00 0.00 C ATOM 161 CE1 PHE A 11 10.802 4.975 -1.889 1.00 0.00 C ATOM 162 CE2 PHE A 11 11.228 3.686 -3.902 1.00 0.00 C ATOM 163 CZ PHE A 11 10.437 3.951 -2.775 1.00 0.00 C ATOM 0 H PHE A 11 15.327 3.941 -1.725 1.00 0.00 H new ATOM 0 HA PHE A 11 15.905 6.522 -2.529 1.00 0.00 H new ATOM 0 HB2 PHE A 11 13.778 7.325 -3.472 1.00 0.00 H new ATOM 0 HB3 PHE A 11 14.396 6.042 -4.493 1.00 0.00 H new ATOM 0 HD1 PHE A 11 12.236 6.518 -1.450 1.00 0.00 H new ATOM 0 HD2 PHE A 11 12.991 4.232 -5.004 1.00 0.00 H new ATOM 0 HE1 PHE A 11 10.194 5.181 -1.021 1.00 0.00 H new ATOM 0 HE2 PHE A 11 10.946 2.900 -4.587 1.00 0.00 H new ATOM 0 HZ PHE A 11 9.548 3.367 -2.589 1.00 0.00 H new ATOM 185 N ILE A 13 14.764 3.174 1.491 1.00 0.00 N ATOM 186 CA ILE A 13 15.087 1.893 2.115 1.00 0.00 C ATOM 187 C ILE A 13 14.573 1.832 3.552 1.00 0.00 C ATOM 188 O ILE A 13 13.883 0.886 3.930 1.00 0.00 O ATOM 189 CB ILE A 13 16.601 1.677 2.106 1.00 0.00 C ATOM 190 CG1 ILE A 13 17.207 2.341 0.867 1.00 0.00 C ATOM 191 CG2 ILE A 13 16.902 0.176 2.066 1.00 0.00 C ATOM 192 CD1 ILE A 13 16.372 1.990 -0.363 1.00 0.00 C ATOM 0 HA ILE A 13 14.598 1.106 1.541 1.00 0.00 H new ATOM 0 HB ILE A 13 17.032 2.116 3.006 1.00 0.00 H new ATOM 0 HG12 ILE A 13 17.239 3.422 1.001 1.00 0.00 H new ATOM 0 HG13 ILE A 13 18.235 2.006 0.729 1.00 0.00 H new ATOM 0 HG21 ILE A 13 17.981 0.021 2.060 1.00 0.00 H new ATOM 0 HG22 ILE A 13 16.472 -0.305 2.944 1.00 0.00 H new ATOM 0 HG23 ILE A 13 16.468 -0.258 1.165 1.00 0.00 H new ATOM 0 HD11 ILE A 13 16.805 2.464 -1.244 1.00 0.00 H new ATOM 0 HD12 ILE A 13 16.363 0.909 -0.500 1.00 0.00 H new ATOM 0 HD13 ILE A 13 15.352 2.347 -0.224 1.00 0.00 H new ATOM 204 N ASN A 14 14.913 2.840 4.346 1.00 0.00 N ATOM 205 CA ASN A 14 14.477 2.879 5.738 1.00 0.00 C ATOM 206 C ASN A 14 12.956 2.972 5.826 1.00 0.00 C ATOM 207 O ASN A 14 12.332 2.324 6.667 1.00 0.00 O ATOM 208 CB ASN A 14 15.109 4.078 6.447 1.00 0.00 C ATOM 209 CG ASN A 14 15.097 3.857 7.956 1.00 0.00 C ATOM 210 OD1 ASN A 14 15.183 2.719 8.418 1.00 0.00 O ATOM 211 ND2 ASN A 14 15.001 4.883 8.758 1.00 0.00 N ATOM 0 H ASN A 14 15.483 3.634 4.055 1.00 0.00 H new ATOM 0 HA ASN A 14 14.797 1.958 6.225 1.00 0.00 H new ATOM 0 HB2 ASN A 14 16.133 4.218 6.100 1.00 0.00 H new ATOM 0 HB3 ASN A 14 14.561 4.987 6.200 1.00 0.00 H new ATOM 0 HD21 ASN A 14 14.997 4.742 9.768 1.00 0.00 H new ATOM 0 HD22 ASN A 14 14.930 5.825 8.374 1.00 0.00 H new ATOM 218 N VAL A 15 12.364 3.780 4.952 1.00 0.00 N ATOM 219 CA VAL A 15 10.914 3.949 4.942 1.00 0.00 C ATOM 220 C VAL A 15 10.522 5.070 3.985 1.00 0.00 C ATOM 221 O VAL A 15 9.638 4.905 3.143 1.00 0.00 O ATOM 222 CB VAL A 15 10.410 4.279 6.350 1.00 0.00 C ATOM 223 CG1 VAL A 15 9.921 3.001 7.034 1.00 0.00 C ATOM 224 CG2 VAL A 15 11.549 4.890 7.169 1.00 0.00 C ATOM 0 H VAL A 15 12.861 4.324 4.247 1.00 0.00 H new ATOM 0 HA VAL A 15 10.459 3.016 4.608 1.00 0.00 H new ATOM 0 HB VAL A 15 9.587 4.990 6.281 1.00 0.00 H new ATOM 0 HG11 VAL A 15 9.563 3.239 8.036 1.00 0.00 H new ATOM 0 HG12 VAL A 15 9.109 2.565 6.452 1.00 0.00 H new ATOM 0 HG13 VAL A 15 10.742 2.288 7.102 1.00 0.00 H new ATOM 0 HG21 VAL A 15 11.191 5.125 8.171 1.00 0.00 H new ATOM 0 HG22 VAL A 15 12.372 4.178 7.235 1.00 0.00 H new ATOM 0 HG23 VAL A 15 11.897 5.802 6.685 1.00 0.00 H new ATOM 234 N CYS A 16 11.191 6.208 4.120 1.00 0.00 N ATOM 235 CA CYS A 16 10.913 7.352 3.263 1.00 0.00 C ATOM 236 C CYS A 16 9.447 7.760 3.360 1.00 0.00 C ATOM 237 O CYS A 16 9.092 8.769 2.774 1.00 0.00 O ATOM 238 CB CYS A 16 11.250 7.013 1.820 1.00 0.00 C ATOM 239 SG CYS A 16 12.889 7.684 1.421 1.00 0.00 S ATOM 240 OXT CYS A 16 8.699 7.050 4.012 1.00 0.00 O ATOM 0 H CYS A 16 11.926 6.363 4.811 1.00 0.00 H new ATOM 0 HA CYS A 16 11.530 8.186 3.597 1.00 0.00 H new ATOM 0 HB2 CYS A 16 11.240 5.933 1.675 1.00 0.00 H new ATOM 0 HB3 CYS A 16 10.499 7.431 1.150 1.00 0.00 H new ATOM 0 HG CYS A 16 13.160 7.454 0.171 1.00 0.00 H new