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= -4.21! C(o=-4.2!,f=-3.6!) USER MOD Single : A 9 ASN : amide:sc= -11.7! C(o=-12!,f=-16!) USER MOD Single : A 14 ASN : amide:sc= -0.0264 K(o=-0.026,f=-2!) USER MOD Single : A 16 CYS SG : rot 51:sc= -6.04! USER MOD ----------------------------------------------------------------- ATOM 23 N PHE A 2 10.633 -1.661 5.126 1.00 0.00 N ATOM 24 CA PHE A 2 9.806 -1.126 4.050 1.00 0.00 C ATOM 25 C PHE A 2 10.293 -1.630 2.698 1.00 0.00 C ATOM 26 O PHE A 2 11.417 -1.343 2.284 1.00 0.00 O ATOM 27 CB PHE A 2 9.848 0.403 4.069 1.00 0.00 C ATOM 28 CG PHE A 2 9.262 0.942 2.788 1.00 0.00 C ATOM 29 CD1 PHE A 2 8.113 0.359 2.245 1.00 0.00 C ATOM 30 CD2 PHE A 2 9.870 2.028 2.144 1.00 0.00 C ATOM 31 CE1 PHE A 2 7.569 0.863 1.058 1.00 0.00 C ATOM 32 CE2 PHE A 2 9.328 2.530 0.959 1.00 0.00 C ATOM 33 CZ PHE A 2 8.176 1.948 0.415 1.00 0.00 C ATOM 0 HA PHE A 2 8.781 -1.464 4.204 1.00 0.00 H new ATOM 0 HB2 PHE A 2 9.288 0.781 4.924 1.00 0.00 H new ATOM 0 HB3 PHE A 2 10.876 0.747 4.183 1.00 0.00 H new ATOM 0 HD1 PHE A 2 7.646 -0.479 2.741 1.00 0.00 H new ATOM 0 HD2 PHE A 2 10.758 2.477 2.564 1.00 0.00 H new ATOM 0 HE1 PHE A 2 6.681 0.415 0.638 1.00 0.00 H new ATOM 0 HE2 PHE A 2 9.797 3.367 0.462 1.00 0.00 H new ATOM 0 HZ PHE A 2 7.756 2.337 -0.501 1.00 0.00 H new ATOM 43 N CYS A 3 9.436 -2.377 2.011 1.00 0.00 N ATOM 44 CA CYS A 3 9.791 -2.908 0.703 1.00 0.00 C ATOM 45 C CYS A 3 8.612 -2.813 -0.259 1.00 0.00 C ATOM 46 O CYS A 3 7.686 -3.621 -0.203 1.00 0.00 O ATOM 47 CB CYS A 3 10.224 -4.368 0.826 1.00 0.00 C ATOM 48 SG CYS A 3 12.031 -4.472 0.814 1.00 0.00 S ATOM 0 H CYS A 3 8.501 -2.626 2.334 1.00 0.00 H new ATOM 0 HA CYS A 3 10.616 -2.313 0.311 1.00 0.00 H new ATOM 0 HB2 CYS A 3 9.832 -4.797 1.748 1.00 0.00 H new ATOM 0 HB3 CYS A 3 9.811 -4.950 0.002 1.00 0.00 H new ATOM 0 HG CYS A 3 12.395 -5.715 0.921 1.00 0.00 H new ATOM 53 N VAL A 4 8.655 -1.824 -1.144 1.00 0.00 N ATOM 54 CA VAL A 4 7.585 -1.638 -2.119 1.00 0.00 C ATOM 55 C VAL A 4 7.511 -2.822 -3.076 1.00 0.00 C ATOM 56 O VAL A 4 6.427 -3.330 -3.364 1.00 0.00 O ATOM 57 CB VAL A 4 7.817 -0.354 -2.914 1.00 0.00 C ATOM 58 CG1 VAL A 4 7.283 0.837 -2.121 1.00 0.00 C ATOM 59 CG2 VAL A 4 9.317 -0.168 -3.152 1.00 0.00 C ATOM 0 H VAL A 4 9.412 -1.143 -1.208 1.00 0.00 H new ATOM 0 HA VAL A 4 6.642 -1.566 -1.578 1.00 0.00 H new ATOM 0 HB VAL A 4 7.299 -0.420 -3.871 1.00 0.00 H new ATOM 0 HG11 VAL A 4 7.448 1.754 -2.687 1.00 0.00 H new ATOM 0 HG12 VAL A 4 6.215 0.707 -1.944 1.00 0.00 H new ATOM 0 HG13 VAL A 4 7.804 0.901 -1.166 1.00 0.00 H new ATOM 0 HG21 VAL A 4 9.485 0.748 -3.719 1.00 0.00 H new ATOM 0 HG22 VAL A 4 9.832 -0.101 -2.194 1.00 0.00 H new ATOM 0 HG23 VAL A 4 9.705 -1.018 -3.713 1.00 0.00 H new ATOM 69 N GLN A 5 8.666 -3.259 -3.564 1.00 0.00 N ATOM 70 CA GLN A 5 8.713 -4.384 -4.487 1.00 0.00 C ATOM 71 C GLN A 5 9.942 -5.243 -4.208 1.00 0.00 C ATOM 72 O GLN A 5 11.068 -4.846 -4.507 1.00 0.00 O ATOM 73 CB GLN A 5 8.763 -3.870 -5.928 1.00 0.00 C ATOM 74 CG GLN A 5 7.615 -2.885 -6.156 1.00 0.00 C ATOM 75 CD GLN A 5 6.275 -3.603 -6.031 1.00 0.00 C ATOM 76 OE1 GLN A 5 6.118 -4.718 -6.529 1.00 0.00 O ATOM 77 NE2 GLN A 5 5.290 -3.023 -5.400 1.00 0.00 N ATOM 0 H GLN A 5 9.575 -2.855 -3.338 1.00 0.00 H new ATOM 0 HA GLN A 5 7.817 -4.990 -4.349 1.00 0.00 H new ATOM 0 HB2 GLN A 5 9.719 -3.382 -6.119 1.00 0.00 H new ATOM 0 HB3 GLN A 5 8.686 -4.704 -6.626 1.00 0.00 H new ATOM 0 HG2 GLN A 5 7.671 -2.075 -5.429 1.00 0.00 H new ATOM 0 HG3 GLN A 5 7.704 -2.434 -7.144 1.00 0.00 H new ATOM 0 HE21 GLN A 5 5.422 -2.099 -4.988 1.00 0.00 H new ATOM 0 HE22 GLN A 5 4.389 -3.494 -5.319 1.00 0.00 H new ATOM 86 N GLY A 6 9.720 -6.420 -3.634 1.00 0.00 N ATOM 87 CA GLY A 6 10.820 -7.324 -3.321 1.00 0.00 C ATOM 88 C GLY A 6 12.027 -6.552 -2.801 1.00 0.00 C ATOM 89 O GLY A 6 13.155 -7.043 -2.840 1.00 0.00 O ATOM 0 H GLY A 6 8.796 -6.768 -3.378 1.00 0.00 H new ATOM 0 HA2 GLY A 6 10.498 -8.050 -2.574 1.00 0.00 H new ATOM 0 HA3 GLY A 6 11.099 -7.886 -4.212 1.00 0.00 H new ATOM 105 N ALA A 8 12.659 -3.150 -3.790 1.00 0.00 N ATOM 106 CA ALA A 8 13.152 -2.346 -4.901 1.00 0.00 C ATOM 107 C ALA A 8 13.047 -0.861 -4.572 1.00 0.00 C ATOM 108 O ALA A 8 12.902 -0.027 -5.466 1.00 0.00 O ATOM 109 CB ALA A 8 12.341 -2.643 -6.163 1.00 0.00 C ATOM 0 HA ALA A 8 14.198 -2.601 -5.072 1.00 0.00 H new ATOM 0 HB1 ALA A 8 12.717 -2.038 -6.988 1.00 0.00 H new ATOM 0 HB2 ALA A 8 12.435 -3.699 -6.416 1.00 0.00 H new ATOM 0 HB3 ALA A 8 11.292 -2.404 -5.986 1.00 0.00 H new ATOM 115 N ASN A 9 13.115 -0.538 -3.284 1.00 0.00 N ATOM 116 CA ASN A 9 13.017 0.852 -2.850 1.00 0.00 C ATOM 117 C ASN A 9 14.391 1.514 -2.847 1.00 0.00 C ATOM 118 O ASN A 9 15.185 1.321 -1.928 1.00 0.00 O ATOM 119 CB ASN A 9 12.425 0.915 -1.443 1.00 0.00 C ATOM 120 CG ASN A 9 12.233 2.367 -1.024 1.00 0.00 C ATOM 121 OD1 ASN A 9 12.462 3.279 -1.818 1.00 0.00 O ATOM 122 ND2 ASN A 9 11.828 2.639 0.186 1.00 0.00 N ATOM 0 H ASN A 9 13.236 -1.213 -2.529 1.00 0.00 H new ATOM 0 HA ASN A 9 12.370 1.384 -3.547 1.00 0.00 H new ATOM 0 HB2 ASN A 9 11.470 0.391 -1.418 1.00 0.00 H new ATOM 0 HB3 ASN A 9 13.085 0.409 -0.739 1.00 0.00 H new ATOM 0 HD21 ASN A 9 11.701 3.609 0.475 1.00 0.00 H new ATOM 0 HD22 ASN A 9 11.639 1.882 0.843 1.00 0.00 H new ATOM 129 N ARG A 10 14.660 2.299 -3.883 1.00 0.00 N ATOM 130 CA ARG A 10 15.939 2.986 -3.999 1.00 0.00 C ATOM 131 C ARG A 10 15.760 4.468 -3.704 1.00 0.00 C ATOM 132 O ARG A 10 16.362 5.322 -4.351 1.00 0.00 O ATOM 133 CB ARG A 10 16.502 2.823 -5.412 1.00 0.00 C ATOM 134 CG ARG A 10 15.779 1.687 -6.137 1.00 0.00 C ATOM 135 CD ARG A 10 16.029 0.371 -5.402 1.00 0.00 C ATOM 136 NE ARG A 10 17.453 0.052 -5.415 1.00 0.00 N ATOM 137 CZ ARG A 10 18.021 -0.505 -6.479 1.00 0.00 C ATOM 138 NH1 ARG A 10 17.303 -0.772 -7.535 1.00 0.00 N1+ ATOM 139 NH2 ARG A 10 19.295 -0.783 -6.468 1.00 0.00 N ATOM 0 H ARG A 10 14.013 2.475 -4.651 1.00 0.00 H new ATOM 0 HA ARG A 10 16.633 2.549 -3.281 1.00 0.00 H new ATOM 0 HB2 ARG A 10 16.385 3.753 -5.968 1.00 0.00 H new ATOM 0 HB3 ARG A 10 17.570 2.613 -5.364 1.00 0.00 H new ATOM 0 HG2 ARG A 10 14.710 1.893 -6.182 1.00 0.00 H new ATOM 0 HG3 ARG A 10 16.133 1.614 -7.165 1.00 0.00 H new ATOM 0 HD2 ARG A 10 15.675 0.447 -4.374 1.00 0.00 H new ATOM 0 HD3 ARG A 10 15.464 -0.432 -5.876 1.00 0.00 H new ATOM 0 HE ARG A 10 18.021 0.260 -4.594 1.00 0.00 H new ATOM 0 HH11 ARG A 10 16.307 -0.553 -7.543 1.00 0.00 H new ATOM 0 HH12 ARG A 10 17.738 -1.200 -8.353 1.00 0.00 H new ATOM 0 HH21 ARG A 10 19.856 -0.573 -5.642 1.00 0.00 H new ATOM 0 HH22 ARG A 10 19.731 -1.211 -7.285 1.00 0.00 H new ATOM 153 N PHE A 11 14.916 4.763 -2.726 1.00 0.00 N ATOM 154 CA PHE A 11 14.654 6.145 -2.357 1.00 0.00 C ATOM 155 C PHE A 11 14.239 6.254 -0.909 1.00 0.00 C ATOM 156 O PHE A 11 14.235 7.346 -0.364 1.00 0.00 O ATOM 157 CB PHE A 11 13.548 6.722 -3.230 1.00 0.00 C ATOM 158 CG PHE A 11 12.357 5.795 -3.194 1.00 0.00 C ATOM 159 CD1 PHE A 11 11.533 5.753 -2.061 1.00 0.00 C ATOM 160 CD2 PHE A 11 12.079 4.979 -4.293 1.00 0.00 C ATOM 161 CE1 PHE A 11 10.431 4.888 -2.025 1.00 0.00 C ATOM 162 CE2 PHE A 11 10.981 4.116 -4.266 1.00 0.00 C ATOM 163 CZ PHE A 11 10.155 4.066 -3.133 1.00 0.00 C ATOM 0 H PHE A 11 14.405 4.070 -2.178 1.00 0.00 H new ATOM 0 HA PHE A 11 15.577 6.706 -2.505 1.00 0.00 H new ATOM 0 HB2 PHE A 11 13.265 7.712 -2.873 1.00 0.00 H new ATOM 0 HB3 PHE A 11 13.901 6.841 -4.254 1.00 0.00 H new ATOM 0 HD1 PHE A 11 11.748 6.388 -1.214 1.00 0.00 H new ATOM 0 HD2 PHE A 11 12.714 5.015 -5.166 1.00 0.00 H new ATOM 0 HE1 PHE A 11 9.797 4.853 -1.151 1.00 0.00 H new ATOM 0 HE2 PHE A 11 10.768 3.487 -5.118 1.00 0.00 H new ATOM 0 HZ PHE A 11 9.308 3.397 -3.111 1.00 0.00 H new ATOM 185 N ILE A 13 14.705 3.005 1.144 1.00 0.00 N ATOM 186 CA ILE A 13 15.001 1.639 1.550 1.00 0.00 C ATOM 187 C ILE A 13 14.601 1.405 3.001 1.00 0.00 C ATOM 188 O ILE A 13 13.924 0.427 3.319 1.00 0.00 O ATOM 189 CB ILE A 13 16.496 1.359 1.383 1.00 0.00 C ATOM 190 CG1 ILE A 13 17.044 2.193 0.224 1.00 0.00 C ATOM 191 CG2 ILE A 13 16.704 -0.124 1.074 1.00 0.00 C ATOM 192 CD1 ILE A 13 17.498 3.556 0.751 1.00 0.00 C ATOM 0 HA ILE A 13 14.427 0.963 0.916 1.00 0.00 H new ATOM 0 HB ILE A 13 17.018 1.620 2.303 1.00 0.00 H new ATOM 0 HG12 ILE A 13 17.880 1.676 -0.248 1.00 0.00 H new ATOM 0 HG13 ILE A 13 16.277 2.323 -0.540 1.00 0.00 H new ATOM 0 HG21 ILE A 13 17.769 -0.325 0.955 1.00 0.00 H new ATOM 0 HG22 ILE A 13 16.311 -0.725 1.894 1.00 0.00 H new ATOM 0 HG23 ILE A 13 16.181 -0.381 0.153 1.00 0.00 H new ATOM 0 HD11 ILE A 13 17.889 4.153 -0.073 1.00 0.00 H new ATOM 0 HD12 ILE A 13 16.651 4.072 1.203 1.00 0.00 H new ATOM 0 HD13 ILE A 13 18.278 3.415 1.499 1.00 0.00 H new ATOM 204 N ASN A 14 15.020 2.309 3.876 1.00 0.00 N ATOM 205 CA ASN A 14 14.700 2.190 5.293 1.00 0.00 C ATOM 206 C ASN A 14 13.194 2.270 5.509 1.00 0.00 C ATOM 207 O ASN A 14 12.640 1.532 6.323 1.00 0.00 O ATOM 208 CB ASN A 14 15.388 3.305 6.079 1.00 0.00 C ATOM 209 CG ASN A 14 16.891 3.054 6.130 1.00 0.00 C ATOM 210 OD1 ASN A 14 17.342 1.937 5.880 1.00 0.00 O ATOM 211 ND2 ASN A 14 17.696 4.033 6.442 1.00 0.00 N ATOM 0 H ASN A 14 15.578 3.127 3.633 1.00 0.00 H new ATOM 0 HA ASN A 14 15.057 1.223 5.647 1.00 0.00 H new ATOM 0 HB2 ASN A 14 15.187 4.269 5.611 1.00 0.00 H new ATOM 0 HB3 ASN A 14 14.984 3.351 7.090 1.00 0.00 H new ATOM 0 HD21 ASN A 14 18.703 3.873 6.479 1.00 0.00 H new ATOM 0 HD22 ASN A 14 17.318 4.958 6.649 1.00 0.00 H new ATOM 218 N VAL A 15 12.541 3.169 4.777 1.00 0.00 N ATOM 219 CA VAL A 15 11.094 3.342 4.893 1.00 0.00 C ATOM 220 C VAL A 15 10.680 4.732 4.406 1.00 0.00 C ATOM 221 O VAL A 15 9.537 5.153 4.588 1.00 0.00 O ATOM 222 CB VAL A 15 10.662 3.159 6.349 1.00 0.00 C ATOM 223 CG1 VAL A 15 11.557 4.007 7.249 1.00 0.00 C ATOM 224 CG2 VAL A 15 9.208 3.603 6.513 1.00 0.00 C ATOM 0 H VAL A 15 12.988 3.787 4.100 1.00 0.00 H new ATOM 0 HA VAL A 15 10.605 2.591 4.272 1.00 0.00 H new ATOM 0 HB VAL A 15 10.751 2.109 6.626 1.00 0.00 H new ATOM 0 HG11 VAL A 15 11.253 3.880 8.288 1.00 0.00 H new ATOM 0 HG12 VAL A 15 12.594 3.691 7.133 1.00 0.00 H new ATOM 0 HG13 VAL A 15 11.464 5.056 6.970 1.00 0.00 H new ATOM 0 HG21 VAL A 15 8.902 3.472 7.551 1.00 0.00 H new ATOM 0 HG22 VAL A 15 9.115 4.653 6.237 1.00 0.00 H new ATOM 0 HG23 VAL A 15 8.569 3.001 5.868 1.00 0.00 H new ATOM 234 N CYS A 16 11.616 5.445 3.790 1.00 0.00 N ATOM 235 CA CYS A 16 11.333 6.782 3.292 1.00 0.00 C ATOM 236 C CYS A 16 10.877 6.737 1.835 1.00 0.00 C ATOM 237 O CYS A 16 10.975 7.755 1.170 1.00 0.00 O ATOM 238 CB CYS A 16 12.585 7.652 3.433 1.00 0.00 C ATOM 239 SG CYS A 16 13.456 7.714 1.850 1.00 0.00 S ATOM 240 OXT CYS A 16 10.424 5.685 1.410 1.00 0.00 O ATOM 0 H CYS A 16 12.569 5.121 3.625 1.00 0.00 H new ATOM 0 HA CYS A 16 10.524 7.213 3.881 1.00 0.00 H new ATOM 0 HB2 CYS A 16 12.308 8.658 3.748 1.00 0.00 H new ATOM 0 HB3 CYS A 16 13.239 7.245 4.204 1.00 0.00 H new ATOM 0 HG CYS A 16 12.620 8.032 0.907 1.00 0.00 H new