USER MOD reduce.3.24.130724 H: found=0, std=0, add=79, rem=0, adj=2 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 Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= -1.46 K(o=-1.5,f=-0.44) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 MET CE :methyl -150:sc= 0 (180deg=-0.00758) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 25 4.403 2.319 2.713 1.00 0.00 N ATOM 2 CA GLY A 25 3.104 1.703 2.915 1.00 0.00 C ATOM 3 C GLY A 25 3.158 0.201 2.629 1.00 0.00 C ATOM 4 O GLY A 25 3.488 -0.211 1.517 1.00 0.00 O ATOM 0 HA2 GLY A 25 2.774 1.870 3.940 1.00 0.00 H new ATOM 0 HA3 GLY A 25 2.369 2.175 2.263 1.00 0.00 H new ATOM 8 N SER A 26 2.830 -0.577 3.650 1.00 0.00 N ATOM 9 CA SER A 26 2.837 -2.024 3.522 1.00 0.00 C ATOM 10 C SER A 26 1.440 -2.524 3.145 1.00 0.00 C ATOM 11 O SER A 26 1.174 -2.812 1.980 1.00 0.00 O ATOM 12 CB SER A 26 3.307 -2.689 4.817 1.00 0.00 C ATOM 13 OG SER A 26 4.564 -3.341 4.656 1.00 0.00 O ATOM 0 H SER A 26 2.557 -0.232 4.570 1.00 0.00 H new ATOM 0 HA SER A 26 3.537 -2.294 2.732 1.00 0.00 H new ATOM 0 HB2 SER A 26 3.386 -1.937 5.603 1.00 0.00 H new ATOM 0 HB3 SER A 26 2.562 -3.414 5.144 1.00 0.00 H new ATOM 0 HG SER A 26 4.831 -3.752 5.505 1.00 0.00 H new ATOM 18 N ASN A 27 0.586 -2.609 4.154 1.00 0.00 N ATOM 19 CA ASN A 27 -0.776 -3.069 3.944 1.00 0.00 C ATOM 20 C ASN A 27 -1.746 -1.918 4.217 1.00 0.00 C ATOM 21 O ASN A 27 -2.892 -1.948 3.771 1.00 0.00 O ATOM 22 CB ASN A 27 -1.124 -4.215 4.895 1.00 0.00 C ATOM 23 CG ASN A 27 -0.027 -5.282 4.893 1.00 0.00 C ATOM 24 OD1 ASN A 27 -0.085 -6.267 4.175 1.00 0.00 O ATOM 25 ND2 ASN A 27 0.972 -5.033 5.734 1.00 0.00 N ATOM 0 H ASN A 27 0.811 -2.367 5.119 1.00 0.00 H new ATOM 0 HA ASN A 27 -0.859 -3.417 2.914 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -1.257 -3.827 5.905 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -2.072 -4.663 4.599 1.00 0.00 H new ATOM 0 HD21 ASN A 27 1.752 -5.686 5.807 1.00 0.00 H new ATOM 0 HD22 ASN A 27 0.958 -4.189 6.307 1.00 0.00 H new ATOM 31 N LYS A 28 -1.251 -0.929 4.948 1.00 0.00 N ATOM 32 CA LYS A 28 -2.059 0.230 5.285 1.00 0.00 C ATOM 33 C LYS A 28 -2.048 1.213 4.113 1.00 0.00 C ATOM 34 O LYS A 28 -0.984 1.647 3.673 1.00 0.00 O ATOM 35 CB LYS A 28 -1.592 0.843 6.607 1.00 0.00 C ATOM 36 CG LYS A 28 -0.064 0.870 6.689 1.00 0.00 C ATOM 37 CD LYS A 28 0.412 1.905 7.710 1.00 0.00 C ATOM 38 CE LYS A 28 0.231 1.390 9.139 1.00 0.00 C ATOM 39 NZ LYS A 28 -0.796 2.184 9.849 1.00 0.00 N ATOM 0 H LYS A 28 -0.300 -0.907 5.316 1.00 0.00 H new ATOM 0 HA LYS A 28 -3.097 -0.063 5.445 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -1.983 1.856 6.700 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -1.994 0.268 7.441 1.00 0.00 H new ATOM 0 HG2 LYS A 28 0.306 -0.117 6.967 1.00 0.00 H new ATOM 0 HG3 LYS A 28 0.352 1.103 5.709 1.00 0.00 H new ATOM 0 HD2 LYS A 28 1.462 2.138 7.534 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -0.146 2.832 7.580 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -0.062 0.340 9.119 1.00 0.00 H new ATOM 0 HE3 LYS A 28 1.178 1.447 9.675 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -0.907 1.822 10.818 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -0.501 3.181 9.884 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -1.703 2.108 9.345 1.00 0.00 H new ATOM 48 N GLY A 29 -3.243 1.535 3.640 1.00 0.00 N ATOM 49 CA GLY A 29 -3.384 2.459 2.528 1.00 0.00 C ATOM 50 C GLY A 29 -3.152 1.748 1.193 1.00 0.00 C ATOM 51 O GLY A 29 -3.536 2.256 0.140 1.00 0.00 O ATOM 0 H GLY A 29 -4.123 1.172 4.007 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -4.381 2.900 2.541 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -2.672 3.277 2.637 1.00 0.00 H new ATOM 55 N ALA A 30 -2.524 0.584 1.279 1.00 0.00 N ATOM 56 CA ALA A 30 -2.237 -0.201 0.091 1.00 0.00 C ATOM 57 C ALA A 30 -1.422 0.645 -0.889 1.00 0.00 C ATOM 58 O ALA A 30 -1.571 0.512 -2.103 1.00 0.00 O ATOM 59 CB ALA A 30 -3.548 -0.700 -0.521 1.00 0.00 C ATOM 0 H ALA A 30 -2.206 0.166 2.153 1.00 0.00 H new ATOM 0 HA ALA A 30 -1.641 -1.078 0.345 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -3.332 -1.289 -1.412 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -4.076 -1.319 0.204 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -4.171 0.153 -0.791 1.00 0.00 H new ATOM 65 N ILE A 31 -0.576 1.495 -0.327 1.00 0.00 N ATOM 66 CA ILE A 31 0.263 2.363 -1.135 1.00 0.00 C ATOM 67 C ILE A 31 1.315 1.518 -1.858 1.00 0.00 C ATOM 68 O ILE A 31 2.044 2.024 -2.710 1.00 0.00 O ATOM 69 CB ILE A 31 0.856 3.484 -0.281 1.00 0.00 C ATOM 70 CG1 ILE A 31 -0.099 4.677 -0.201 1.00 0.00 C ATOM 71 CG2 ILE A 31 2.240 3.890 -0.792 1.00 0.00 C ATOM 72 CD1 ILE A 31 0.645 5.949 0.213 1.00 0.00 C ATOM 0 H ILE A 31 -0.453 1.601 0.680 1.00 0.00 H new ATOM 0 HA ILE A 31 -0.331 2.860 -1.902 1.00 0.00 H new ATOM 0 HB ILE A 31 0.986 3.108 0.734 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -0.577 4.830 -1.168 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -0.892 4.465 0.517 1.00 0.00 H new ATOM 0 HG21 ILE A 31 2.639 4.689 -0.167 1.00 0.00 H new ATOM 0 HG22 ILE A 31 2.909 3.030 -0.753 1.00 0.00 H new ATOM 0 HG23 ILE A 31 2.160 4.240 -1.821 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -0.057 6.781 0.262 1.00 0.00 H new ATOM 0 HD12 ILE A 31 1.102 5.801 1.192 1.00 0.00 H new ATOM 0 HD13 ILE A 31 1.421 6.171 -0.520 1.00 0.00 H new ATOM 83 N ILE A 32 1.359 0.246 -1.491 1.00 0.00 N ATOM 84 CA ILE A 32 2.310 -0.674 -2.094 1.00 0.00 C ATOM 85 C ILE A 32 1.683 -2.067 -2.175 1.00 0.00 C ATOM 86 O ILE A 32 1.005 -2.501 -1.246 1.00 0.00 O ATOM 87 CB ILE A 32 3.640 -0.641 -1.339 1.00 0.00 C ATOM 88 CG1 ILE A 32 3.993 0.786 -0.911 1.00 0.00 C ATOM 89 CG2 ILE A 32 4.755 -1.284 -2.165 1.00 0.00 C ATOM 90 CD1 ILE A 32 5.390 0.842 -0.289 1.00 0.00 C ATOM 0 H ILE A 32 0.752 -0.170 -0.784 1.00 0.00 H new ATOM 0 HA ILE A 32 2.542 -0.368 -3.114 1.00 0.00 H new ATOM 0 HB ILE A 32 3.531 -1.232 -0.430 1.00 0.00 H new ATOM 0 HG12 ILE A 32 3.948 1.450 -1.774 1.00 0.00 H new ATOM 0 HG13 ILE A 32 3.257 1.147 -0.193 1.00 0.00 H new ATOM 0 HG21 ILE A 32 5.690 -1.247 -1.605 1.00 0.00 H new ATOM 0 HG22 ILE A 32 4.499 -2.322 -2.376 1.00 0.00 H new ATOM 0 HG23 ILE A 32 4.872 -0.741 -3.103 1.00 0.00 H new ATOM 0 HD11 ILE A 32 5.616 1.867 0.006 1.00 0.00 H new ATOM 0 HD12 ILE A 32 5.424 0.196 0.588 1.00 0.00 H new ATOM 0 HD13 ILE A 32 6.127 0.504 -1.018 1.00 0.00 H new ATOM 101 N GLY A 33 1.932 -2.728 -3.296 1.00 0.00 N ATOM 102 CA GLY A 33 1.400 -4.063 -3.511 1.00 0.00 C ATOM 103 C GLY A 33 0.105 -4.014 -4.325 1.00 0.00 C ATOM 104 O GLY A 33 -0.136 -4.877 -5.166 1.00 0.00 O ATOM 0 H GLY A 33 2.495 -2.364 -4.065 1.00 0.00 H new ATOM 0 HA2 GLY A 33 2.138 -4.673 -4.032 1.00 0.00 H new ATOM 0 HA3 GLY A 33 1.212 -4.542 -2.550 1.00 0.00 H new ATOM 108 N LEU A 34 -0.693 -2.993 -4.045 1.00 0.00 N ATOM 109 CA LEU A 34 -1.956 -2.819 -4.741 1.00 0.00 C ATOM 110 C LEU A 34 -1.684 -2.508 -6.214 1.00 0.00 C ATOM 111 O LEU A 34 -2.116 -3.246 -7.098 1.00 0.00 O ATOM 112 CB LEU A 34 -2.814 -1.767 -4.038 1.00 0.00 C ATOM 113 CG LEU A 34 -4.001 -1.225 -4.838 1.00 0.00 C ATOM 114 CD1 LEU A 34 -5.140 -0.797 -3.909 1.00 0.00 C ATOM 115 CD2 LEU A 34 -3.564 -0.091 -5.768 1.00 0.00 C ATOM 0 H LEU A 34 -0.489 -2.279 -3.346 1.00 0.00 H new ATOM 0 HA LEU A 34 -2.537 -3.741 -4.713 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -3.192 -2.196 -3.110 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -2.173 -0.929 -3.763 1.00 0.00 H new ATOM 0 HG LEU A 34 -4.383 -2.029 -5.467 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -5.970 -0.416 -4.503 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -5.475 -1.654 -3.325 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -4.787 -0.016 -3.236 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -4.426 0.276 -6.325 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -3.141 0.721 -5.177 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -2.813 -0.462 -6.466 1.00 0.00 H new ATOM 126 N MET A 35 -0.970 -1.414 -6.432 1.00 0.00 N ATOM 127 CA MET A 35 -0.636 -0.994 -7.783 1.00 0.00 C ATOM 128 C MET A 35 0.339 -1.977 -8.435 1.00 0.00 C ATOM 129 O MET A 35 0.573 -1.916 -9.641 1.00 0.00 O ATOM 130 CB MET A 35 -0.006 0.399 -7.744 1.00 0.00 C ATOM 131 CG MET A 35 -0.785 1.327 -6.810 1.00 0.00 C ATOM 132 SD MET A 35 -0.424 3.031 -7.199 1.00 0.00 S ATOM 133 CE MET A 35 -1.566 3.289 -8.547 1.00 0.00 C ATOM 0 H MET A 35 -0.613 -0.805 -5.696 1.00 0.00 H new ATOM 0 HA MET A 35 -1.552 -0.971 -8.374 1.00 0.00 H new ATOM 0 HB2 MET A 35 1.029 0.325 -7.409 1.00 0.00 H new ATOM 0 HB3 MET A 35 0.014 0.821 -8.749 1.00 0.00 H new ATOM 0 HG2 MET A 35 -1.855 1.142 -6.909 1.00 0.00 H new ATOM 0 HG3 MET A 35 -0.520 1.118 -5.773 1.00 0.00 H new ATOM 0 HE1 MET A 35 -1.156 4.029 -9.234 1.00 0.00 H new ATOM 0 HE2 MET A 35 -1.722 2.349 -9.077 1.00 0.00 H new ATOM 0 HE3 MET A 35 -2.518 3.646 -8.154 1.00 0.00 H new TER 141 MET A 35