USER MOD reduce.3.24.130724 H: found=0, std=0, add=79, rem=0, adj=1 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 Set 1.1: A 26 SER OG : rot 180:sc= 0.226 USER MOD Set 1.2: A 27 ASN : amide:sc= -1.24! C(o=-1!,f=-6!) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 25 -8.695 -2.643 5.762 1.00 0.00 N ATOM 2 CA GLY A 25 -8.135 -1.336 5.466 1.00 0.00 C ATOM 3 C GLY A 25 -7.957 -1.144 3.959 1.00 0.00 C ATOM 4 O GLY A 25 -8.285 -2.032 3.174 1.00 0.00 O ATOM 0 HA2 GLY A 25 -8.789 -0.558 5.860 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -7.173 -1.227 5.966 1.00 0.00 H new ATOM 8 N SER A 26 -7.437 0.021 3.600 1.00 0.00 N ATOM 9 CA SER A 26 -7.213 0.341 2.200 1.00 0.00 C ATOM 10 C SER A 26 -5.994 -0.423 1.679 1.00 0.00 C ATOM 11 O SER A 26 -5.684 -1.510 2.164 1.00 0.00 O ATOM 12 CB SER A 26 -7.020 1.846 2.003 1.00 0.00 C ATOM 13 OG SER A 26 -7.078 2.216 0.628 1.00 0.00 O ATOM 0 H SER A 26 -7.164 0.755 4.254 1.00 0.00 H new ATOM 0 HA SER A 26 -8.094 0.038 1.634 1.00 0.00 H new ATOM 0 HB2 SER A 26 -7.789 2.386 2.556 1.00 0.00 H new ATOM 0 HB3 SER A 26 -6.058 2.146 2.419 1.00 0.00 H new ATOM 0 HG SER A 26 -6.952 3.184 0.544 1.00 0.00 H new ATOM 18 N ASN A 27 -5.337 0.175 0.696 1.00 0.00 N ATOM 19 CA ASN A 27 -4.159 -0.436 0.103 1.00 0.00 C ATOM 20 C ASN A 27 -2.915 0.353 0.521 1.00 0.00 C ATOM 21 O ASN A 27 -1.796 -0.147 0.417 1.00 0.00 O ATOM 22 CB ASN A 27 -4.239 -0.418 -1.424 1.00 0.00 C ATOM 23 CG ASN A 27 -4.650 0.964 -1.936 1.00 0.00 C ATOM 24 OD1 ASN A 27 -5.411 1.684 -1.311 1.00 0.00 O ATOM 25 ND2 ASN A 27 -4.106 1.292 -3.104 1.00 0.00 N ATOM 0 H ASN A 27 -5.598 1.076 0.295 1.00 0.00 H new ATOM 0 HA ASN A 27 -4.104 -1.468 0.449 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -3.272 -0.693 -1.845 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -4.958 -1.164 -1.763 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -4.318 2.194 -3.530 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -3.476 0.641 -3.574 1.00 0.00 H new ATOM 31 N LYS A 28 -3.155 1.570 0.983 1.00 0.00 N ATOM 32 CA LYS A 28 -2.068 2.432 1.417 1.00 0.00 C ATOM 33 C LYS A 28 -1.051 1.606 2.205 1.00 0.00 C ATOM 34 O LYS A 28 0.153 1.843 2.111 1.00 0.00 O ATOM 35 CB LYS A 28 -2.614 3.636 2.189 1.00 0.00 C ATOM 36 CG LYS A 28 -3.519 4.492 1.301 1.00 0.00 C ATOM 37 CD LYS A 28 -2.691 5.380 0.369 1.00 0.00 C ATOM 38 CE LYS A 28 -3.169 6.832 0.429 1.00 0.00 C ATOM 39 NZ LYS A 28 -2.950 7.504 -0.871 1.00 0.00 N ATOM 0 H LYS A 28 -4.085 1.980 1.067 1.00 0.00 H new ATOM 0 HA LYS A 28 -1.543 2.846 0.556 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -3.173 3.292 3.059 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -1.786 4.240 2.560 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -4.171 3.847 0.711 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -4.163 5.113 1.923 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -1.639 5.328 0.650 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -2.766 5.010 -0.654 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -4.228 6.862 0.687 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -2.634 7.365 1.215 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -3.280 8.489 -0.813 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -1.936 7.492 -1.102 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -3.480 7.005 -1.614 1.00 0.00 H new ATOM 48 N GLY A 29 -1.571 0.654 2.966 1.00 0.00 N ATOM 49 CA GLY A 29 -0.723 -0.209 3.770 1.00 0.00 C ATOM 50 C GLY A 29 0.323 -0.912 2.903 1.00 0.00 C ATOM 51 O GLY A 29 1.493 -0.991 3.277 1.00 0.00 O ATOM 0 H GLY A 29 -2.570 0.461 3.043 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -0.225 0.380 4.541 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -1.335 -0.952 4.282 1.00 0.00 H new ATOM 55 N ALA A 30 -0.134 -1.405 1.762 1.00 0.00 N ATOM 56 CA ALA A 30 0.748 -2.099 0.839 1.00 0.00 C ATOM 57 C ALA A 30 1.475 -1.073 -0.032 1.00 0.00 C ATOM 58 O ALA A 30 2.594 -1.317 -0.481 1.00 0.00 O ATOM 59 CB ALA A 30 -0.064 -3.097 0.010 1.00 0.00 C ATOM 0 H ALA A 30 -1.104 -1.338 1.455 1.00 0.00 H new ATOM 0 HA ALA A 30 1.504 -2.666 1.382 1.00 0.00 H new ATOM 0 HB1 ALA A 30 0.597 -3.618 -0.683 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -0.537 -3.821 0.673 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -0.831 -2.564 -0.552 1.00 0.00 H new ATOM 65 N ILE A 31 0.810 0.053 -0.247 1.00 0.00 N ATOM 66 CA ILE A 31 1.380 1.116 -1.057 1.00 0.00 C ATOM 67 C ILE A 31 2.829 1.354 -0.631 1.00 0.00 C ATOM 68 O ILE A 31 3.641 1.833 -1.422 1.00 0.00 O ATOM 69 CB ILE A 31 0.504 2.370 -0.987 1.00 0.00 C ATOM 70 CG1 ILE A 31 -0.861 2.121 -1.632 1.00 0.00 C ATOM 71 CG2 ILE A 31 1.219 3.572 -1.605 1.00 0.00 C ATOM 72 CD1 ILE A 31 -0.711 1.393 -2.969 1.00 0.00 C ATOM 0 H ILE A 31 -0.118 0.252 0.126 1.00 0.00 H new ATOM 0 HA ILE A 31 1.400 0.827 -2.108 1.00 0.00 H new ATOM 0 HB ILE A 31 0.326 2.605 0.062 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -1.482 1.530 -0.960 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -1.373 3.071 -1.786 1.00 0.00 H new ATOM 0 HG21 ILE A 31 0.576 4.450 -1.543 1.00 0.00 H new ATOM 0 HG22 ILE A 31 2.146 3.762 -1.063 1.00 0.00 H new ATOM 0 HG23 ILE A 31 1.446 3.362 -2.650 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -1.696 1.228 -3.406 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -0.109 1.998 -3.647 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -0.221 0.433 -2.808 1.00 0.00 H new ATOM 83 N ILE A 32 3.111 1.011 0.617 1.00 0.00 N ATOM 84 CA ILE A 32 4.448 1.181 1.157 1.00 0.00 C ATOM 85 C ILE A 32 5.455 0.473 0.248 1.00 0.00 C ATOM 86 O ILE A 32 6.648 0.766 0.289 1.00 0.00 O ATOM 87 CB ILE A 32 4.502 0.716 2.613 1.00 0.00 C ATOM 88 CG1 ILE A 32 3.736 1.678 3.525 1.00 0.00 C ATOM 89 CG2 ILE A 32 5.949 0.521 3.074 1.00 0.00 C ATOM 90 CD1 ILE A 32 4.275 1.625 4.955 1.00 0.00 C ATOM 0 H ILE A 32 2.435 0.616 1.270 1.00 0.00 H new ATOM 0 HA ILE A 32 4.720 2.236 1.174 1.00 0.00 H new ATOM 0 HB ILE A 32 4.009 -0.254 2.680 1.00 0.00 H new ATOM 0 HG12 ILE A 32 3.819 2.694 3.139 1.00 0.00 H new ATOM 0 HG13 ILE A 32 2.677 1.421 3.522 1.00 0.00 H new ATOM 0 HG21 ILE A 32 5.959 0.190 4.113 1.00 0.00 H new ATOM 0 HG22 ILE A 32 6.432 -0.231 2.449 1.00 0.00 H new ATOM 0 HG23 ILE A 32 6.488 1.464 2.989 1.00 0.00 H new ATOM 0 HD11 ILE A 32 3.713 2.318 5.581 1.00 0.00 H new ATOM 0 HD12 ILE A 32 4.168 0.613 5.347 1.00 0.00 H new ATOM 0 HD13 ILE A 32 5.328 1.906 4.958 1.00 0.00 H new ATOM 101 N GLY A 33 4.936 -0.448 -0.551 1.00 0.00 N ATOM 102 CA GLY A 33 5.775 -1.201 -1.468 1.00 0.00 C ATOM 103 C GLY A 33 6.565 -0.264 -2.385 1.00 0.00 C ATOM 104 O GLY A 33 7.500 -0.692 -3.058 1.00 0.00 O ATOM 0 H GLY A 33 3.946 -0.690 -0.582 1.00 0.00 H new ATOM 0 HA2 GLY A 33 6.464 -1.829 -0.903 1.00 0.00 H new ATOM 0 HA3 GLY A 33 5.156 -1.867 -2.069 1.00 0.00 H new ATOM 108 N LEU A 34 6.157 0.997 -2.380 1.00 0.00 N ATOM 109 CA LEU A 34 6.816 1.998 -3.203 1.00 0.00 C ATOM 110 C LEU A 34 6.464 3.392 -2.680 1.00 0.00 C ATOM 111 O LEU A 34 6.158 4.293 -3.460 1.00 0.00 O ATOM 112 CB LEU A 34 6.472 1.790 -4.679 1.00 0.00 C ATOM 113 CG LEU A 34 7.614 2.017 -5.672 1.00 0.00 C ATOM 114 CD1 LEU A 34 7.533 1.029 -6.836 1.00 0.00 C ATOM 115 CD2 LEU A 34 7.640 3.469 -6.153 1.00 0.00 C ATOM 0 H LEU A 34 5.380 1.348 -1.820 1.00 0.00 H new ATOM 0 HA LEU A 34 7.899 1.895 -3.135 1.00 0.00 H new ATOM 0 HB2 LEU A 34 6.104 0.772 -4.806 1.00 0.00 H new ATOM 0 HB3 LEU A 34 5.653 2.460 -4.939 1.00 0.00 H new ATOM 0 HG LEU A 34 8.557 1.831 -5.158 1.00 0.00 H new ATOM 0 HD11 LEU A 34 8.356 1.212 -7.527 1.00 0.00 H new ATOM 0 HD12 LEU A 34 7.600 0.010 -6.454 1.00 0.00 H new ATOM 0 HD13 LEU A 34 6.585 1.159 -7.358 1.00 0.00 H new ATOM 0 HD21 LEU A 34 8.461 3.604 -6.858 1.00 0.00 H new ATOM 0 HD22 LEU A 34 6.697 3.706 -6.645 1.00 0.00 H new ATOM 0 HD23 LEU A 34 7.781 4.132 -5.300 1.00 0.00 H new ATOM 126 N MET A 35 6.519 3.528 -1.363 1.00 0.00 N ATOM 127 CA MET A 35 6.210 4.797 -0.727 1.00 0.00 C ATOM 128 C MET A 35 6.805 5.965 -1.516 1.00 0.00 C ATOM 129 O MET A 35 6.073 6.762 -2.099 1.00 0.00 O ATOM 130 CB MET A 35 6.768 4.804 0.696 1.00 0.00 C ATOM 131 CG MET A 35 8.299 4.815 0.685 1.00 0.00 C ATOM 132 SD MET A 35 8.909 6.110 1.751 1.00 0.00 S ATOM 133 CE MET A 35 10.609 6.178 1.213 1.00 0.00 C ATOM 0 H MET A 35 6.773 2.779 -0.719 1.00 0.00 H new ATOM 0 HA MET A 35 5.127 4.915 -0.702 1.00 0.00 H new ATOM 0 HB2 MET A 35 6.398 5.679 1.231 1.00 0.00 H new ATOM 0 HB3 MET A 35 6.411 3.926 1.235 1.00 0.00 H new ATOM 0 HG2 MET A 35 8.680 3.849 1.018 1.00 0.00 H new ATOM 0 HG3 MET A 35 8.662 4.968 -0.331 1.00 0.00 H new ATOM 0 HE1 MET A 35 11.140 6.942 1.781 1.00 0.00 H new ATOM 0 HE2 MET A 35 11.082 5.210 1.377 1.00 0.00 H new ATOM 0 HE3 MET A 35 10.645 6.424 0.152 1.00 0.00 H new TER 141 MET A 35