USER MOD reduce.3.24.130724 H: found=0, std=0, add=55, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 43 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 1 ASP N :NH3+ 141:sc= 0.0698 (180deg=-0.798) USER MOD Single : A 2 LYS NZ :NH3+ 154:sc= -0.134 (180deg=-0.452) USER MOD Single : A 3 ASN : amide:sc= -0.341 K(o=-0.34,f=-2!) USER MOD Single : A 9 SER OG : rot 180:sc= -0.195 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -2.650 1.449 4.949 1.00 0.00 N ATOM 2 CA ASP A 1 -3.833 1.830 4.198 1.00 0.00 C ATOM 3 C ASP A 1 -3.863 1.061 2.875 1.00 0.00 C ATOM 4 O ASP A 1 -3.048 0.166 2.655 1.00 0.00 O ATOM 5 CB ASP A 1 -3.821 3.326 3.874 1.00 0.00 C ATOM 6 CG ASP A 1 -2.679 3.782 2.965 1.00 0.00 C ATOM 7 OD1 ASP A 1 -2.278 2.967 2.106 1.00 0.00 O ATOM 8 OD2 ASP A 1 -2.232 4.935 3.149 1.00 0.00 O ATOM 0 H1 ASP A 1 -2.251 2.288 5.417 1.00 0.00 H new ATOM 0 H2 ASP A 1 -2.907 0.741 5.666 1.00 0.00 H new ATOM 0 H3 ASP A 1 -1.943 1.045 4.302 1.00 0.00 H new ATOM 0 HA ASP A 1 -4.707 1.599 4.807 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -4.768 3.588 3.401 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -3.766 3.884 4.809 1.00 0.00 H new ATOM 12 N LYS A 2 -4.810 1.438 2.029 1.00 0.00 N ATOM 13 CA LYS A 2 -4.957 0.795 0.734 1.00 0.00 C ATOM 14 C LYS A 2 -4.895 1.856 -0.367 1.00 0.00 C ATOM 15 O LYS A 2 -5.930 2.314 -0.851 1.00 0.00 O ATOM 16 CB LYS A 2 -6.227 -0.055 0.699 1.00 0.00 C ATOM 17 CG LYS A 2 -6.385 -0.751 -0.655 1.00 0.00 C ATOM 18 CD LYS A 2 -6.134 -2.254 -0.531 1.00 0.00 C ATOM 19 CE LYS A 2 -6.982 -2.862 0.588 1.00 0.00 C ATOM 20 NZ LYS A 2 -6.118 -3.346 1.688 1.00 0.00 N ATOM 0 H LYS A 2 -5.484 2.181 2.215 1.00 0.00 H new ATOM 0 HA LYS A 2 -4.134 0.103 0.556 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -6.192 -0.801 1.493 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -7.096 0.575 0.892 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -7.389 -0.577 -1.042 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -5.687 -0.320 -1.373 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -6.367 -2.744 -1.476 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -5.078 -2.434 -0.331 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -7.682 -2.117 0.968 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -7.577 -3.687 0.195 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -6.655 -3.341 2.579 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -5.801 -4.315 1.480 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -5.290 -2.723 1.779 1.00 0.00 H new ATOM 30 N ASN A 3 -3.674 2.215 -0.731 1.00 0.00 N ATOM 31 CA ASN A 3 -3.464 3.214 -1.765 1.00 0.00 C ATOM 32 C ASN A 3 -2.846 2.544 -2.996 1.00 0.00 C ATOM 33 O ASN A 3 -3.435 2.558 -4.075 1.00 0.00 O ATOM 34 CB ASN A 3 -2.505 4.307 -1.290 1.00 0.00 C ATOM 35 CG ASN A 3 -3.200 5.670 -1.257 1.00 0.00 C ATOM 36 OD1 ASN A 3 -4.204 5.900 -1.912 1.00 0.00 O ATOM 37 ND2 ASN A 3 -2.614 6.557 -0.458 1.00 0.00 N ATOM 0 H ASN A 3 -2.819 1.832 -0.328 1.00 0.00 H new ATOM 0 HA ASN A 3 -4.429 3.661 -2.003 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -2.131 4.061 -0.296 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -1.641 4.351 -1.953 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -3.003 7.495 -0.365 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -1.775 6.299 0.062 1.00 0.00 H new ATOM 43 N GLY A 4 -1.667 1.976 -2.791 1.00 0.00 N ATOM 44 CA GLY A 4 -0.964 1.302 -3.869 1.00 0.00 C ATOM 45 C GLY A 4 0.545 1.288 -3.615 1.00 0.00 C ATOM 46 O GLY A 4 1.160 0.224 -3.568 1.00 0.00 O ATOM 0 H GLY A 4 -1.181 1.969 -1.894 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -1.330 0.280 -3.963 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -1.173 1.804 -4.814 1.00 0.00 H new ATOM 50 N ASP A 5 1.097 2.482 -3.457 1.00 0.00 N ATOM 51 CA ASP A 5 2.522 2.620 -3.208 1.00 0.00 C ATOM 52 C ASP A 5 2.737 3.497 -1.973 1.00 0.00 C ATOM 53 O ASP A 5 3.872 3.823 -1.629 1.00 0.00 O ATOM 54 CB ASP A 5 3.225 3.289 -4.392 1.00 0.00 C ATOM 55 CG ASP A 5 2.830 4.746 -4.640 1.00 0.00 C ATOM 56 OD1 ASP A 5 1.711 4.951 -5.156 1.00 0.00 O ATOM 57 OD2 ASP A 5 3.656 5.622 -4.305 1.00 0.00 O ATOM 0 H ASP A 5 0.583 3.362 -3.497 1.00 0.00 H new ATOM 0 HA ASP A 5 2.937 1.623 -3.058 1.00 0.00 H new ATOM 0 HB2 ASP A 5 4.302 3.243 -4.229 1.00 0.00 H new ATOM 0 HB3 ASP A 5 3.014 2.713 -5.293 1.00 0.00 H new ATOM 61 N GLY A 6 1.630 3.856 -1.342 1.00 0.00 N ATOM 62 CA GLY A 6 1.683 4.689 -0.152 1.00 0.00 C ATOM 63 C GLY A 6 2.536 4.036 0.937 1.00 0.00 C ATOM 64 O GLY A 6 3.727 4.321 1.052 1.00 0.00 O ATOM 0 H GLY A 6 0.690 3.586 -1.632 1.00 0.00 H new ATOM 0 HA2 GLY A 6 2.096 5.665 -0.405 1.00 0.00 H new ATOM 0 HA3 GLY A 6 0.674 4.857 0.224 1.00 0.00 H new ATOM 68 N GLU A 7 1.892 3.172 1.710 1.00 0.00 N ATOM 69 CA GLU A 7 2.578 2.477 2.785 1.00 0.00 C ATOM 70 C GLU A 7 3.432 1.339 2.223 1.00 0.00 C ATOM 71 O GLU A 7 2.912 0.276 1.887 1.00 0.00 O ATOM 72 CB GLU A 7 1.581 1.953 3.822 1.00 0.00 C ATOM 73 CG GLU A 7 0.337 2.841 3.883 1.00 0.00 C ATOM 74 CD GLU A 7 0.715 4.322 3.827 1.00 0.00 C ATOM 75 OE1 GLU A 7 1.386 4.772 4.780 1.00 0.00 O ATOM 76 OE2 GLU A 7 0.326 4.971 2.832 1.00 0.00 O ATOM 0 H GLU A 7 0.904 2.938 1.613 1.00 0.00 H new ATOM 0 HA GLU A 7 3.237 3.185 3.287 1.00 0.00 H new ATOM 0 HB2 GLU A 7 1.292 0.933 3.571 1.00 0.00 H new ATOM 0 HB3 GLU A 7 2.056 1.918 4.803 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -0.327 2.600 3.053 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -0.214 2.638 4.801 1.00 0.00 H new ATOM 81 N VAL A 8 4.728 1.602 2.138 1.00 0.00 N ATOM 82 CA VAL A 8 5.659 0.612 1.622 1.00 0.00 C ATOM 83 C VAL A 8 4.953 -0.247 0.572 1.00 0.00 C ATOM 84 O VAL A 8 5.149 -1.460 0.523 1.00 0.00 O ATOM 85 CB VAL A 8 6.242 -0.209 2.773 1.00 0.00 C ATOM 86 CG1 VAL A 8 5.156 -1.047 3.452 1.00 0.00 C ATOM 87 CG2 VAL A 8 7.394 -1.091 2.290 1.00 0.00 C ATOM 0 H VAL A 8 5.155 2.485 2.417 1.00 0.00 H new ATOM 0 HA VAL A 8 6.501 1.100 1.130 1.00 0.00 H new ATOM 0 HB VAL A 8 6.641 0.486 3.512 1.00 0.00 H new ATOM 0 HG11 VAL A 8 5.596 -1.622 4.267 1.00 0.00 H new ATOM 0 HG12 VAL A 8 4.383 -0.389 3.848 1.00 0.00 H new ATOM 0 HG13 VAL A 8 4.714 -1.728 2.725 1.00 0.00 H new ATOM 0 HG21 VAL A 8 7.790 -1.664 3.129 1.00 0.00 H new ATOM 0 HG22 VAL A 8 7.032 -1.775 1.522 1.00 0.00 H new ATOM 0 HG23 VAL A 8 8.183 -0.464 1.874 1.00 0.00 H new ATOM 97 N SER A 9 4.146 0.415 -0.245 1.00 0.00 N ATOM 98 CA SER A 9 3.410 -0.272 -1.291 1.00 0.00 C ATOM 99 C SER A 9 2.889 -1.613 -0.770 1.00 0.00 C ATOM 100 O SER A 9 2.782 -1.814 0.439 1.00 0.00 O ATOM 101 CB SER A 9 4.284 -0.488 -2.529 1.00 0.00 C ATOM 102 OG SER A 9 5.116 0.638 -2.797 1.00 0.00 O ATOM 0 H SER A 9 3.986 1.422 -0.203 1.00 0.00 H new ATOM 0 HA SER A 9 2.564 0.352 -1.580 1.00 0.00 H new ATOM 0 HB2 SER A 9 4.905 -1.372 -2.385 1.00 0.00 H new ATOM 0 HB3 SER A 9 3.648 -0.683 -3.393 1.00 0.00 H new ATOM 0 HG SER A 9 5.660 0.461 -3.593 1.00 0.00 H new