USER MOD reduce.3.24.130724 H: found=0, std=0, add=149, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 147 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 MET CE :methyl -165:sc= -0.0258 (180deg=-0.456) USER MOD Single : A 1 MET N :NH3+ -125:sc= -0.95 (180deg=-1.14) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 GLN : amide:sc= -0.0152 K(o=-0.015,f=-0.93) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot -43:sc= 0.688 USER MOD Single : A 10 SER OG : rot -73:sc= 0.22 USER MOD Single : A 16 SER OG : rot -43:sc= 0.44 USER MOD Single : A 17 THR OG1 : rot 40:sc= -1.62 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 4.533 7.438 13.237 1.00 0.00 N ATOM 2 CA MET A 1 4.763 7.257 11.814 1.00 0.00 C ATOM 3 C MET A 1 4.401 5.836 11.377 1.00 0.00 C ATOM 4 O MET A 1 3.900 5.631 10.272 1.00 0.00 O ATOM 5 CB MET A 1 6.235 7.529 11.496 1.00 0.00 C ATOM 6 CG MET A 1 7.144 6.518 12.197 1.00 0.00 C ATOM 7 SD MET A 1 8.824 7.121 12.221 1.00 0.00 S ATOM 8 CE MET A 1 9.152 7.194 10.468 1.00 0.00 C ATOM 0 H1 MET A 1 3.903 8.252 13.386 1.00 0.00 H new ATOM 0 H2 MET A 1 4.091 6.582 13.629 1.00 0.00 H new ATOM 0 H3 MET A 1 5.440 7.610 13.716 1.00 0.00 H new ATOM 0 HA MET A 1 4.129 7.957 11.270 1.00 0.00 H new ATOM 0 HB2 MET A 1 6.393 7.479 10.419 1.00 0.00 H new ATOM 0 HB3 MET A 1 6.498 8.539 11.811 1.00 0.00 H new ATOM 0 HG2 MET A 1 6.795 6.348 13.216 1.00 0.00 H new ATOM 0 HG3 MET A 1 7.101 5.559 11.681 1.00 0.00 H new ATOM 0 HE1 MET A 1 10.225 7.292 10.302 1.00 0.00 H new ATOM 0 HE2 MET A 1 8.793 6.281 9.992 1.00 0.00 H new ATOM 0 HE3 MET A 1 8.639 8.054 10.037 1.00 0.00 H new ATOM 18 N ASP A 2 4.667 4.891 12.267 1.00 0.00 N ATOM 19 CA ASP A 2 4.375 3.496 11.987 1.00 0.00 C ATOM 20 C ASP A 2 2.859 3.288 11.976 1.00 0.00 C ATOM 21 O ASP A 2 2.353 2.423 11.264 1.00 0.00 O ATOM 22 CB ASP A 2 4.969 2.582 13.061 1.00 0.00 C ATOM 23 CG ASP A 2 6.453 2.253 12.881 1.00 0.00 C ATOM 24 OD1 ASP A 2 7.008 2.683 11.847 1.00 0.00 O ATOM 25 OD2 ASP A 2 6.997 1.579 13.782 1.00 0.00 O ATOM 0 H ASP A 2 5.082 5.064 13.183 1.00 0.00 H new ATOM 0 HA ASP A 2 4.813 3.248 11.020 1.00 0.00 H new ATOM 0 HB2 ASP A 2 4.832 3.053 14.034 1.00 0.00 H new ATOM 0 HB3 ASP A 2 4.405 1.650 13.076 1.00 0.00 H new ATOM 30 N LYS A 3 2.178 4.098 12.774 1.00 0.00 N ATOM 31 CA LYS A 3 0.730 4.014 12.865 1.00 0.00 C ATOM 32 C LYS A 3 0.106 4.737 11.670 1.00 0.00 C ATOM 33 O LYS A 3 -0.940 4.327 11.169 1.00 0.00 O ATOM 34 CB LYS A 3 0.247 4.535 14.220 1.00 0.00 C ATOM 35 CG LYS A 3 0.614 6.009 14.402 1.00 0.00 C ATOM 36 CD LYS A 3 -0.636 6.892 14.378 1.00 0.00 C ATOM 37 CE LYS A 3 -1.309 6.927 15.752 1.00 0.00 C ATOM 38 NZ LYS A 3 -1.936 8.247 15.988 1.00 0.00 N ATOM 0 H LYS A 3 2.602 4.815 13.363 1.00 0.00 H new ATOM 0 HA LYS A 3 0.405 2.975 12.815 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -0.833 4.413 14.296 1.00 0.00 H new ATOM 0 HB3 LYS A 3 0.692 3.944 15.021 1.00 0.00 H new ATOM 0 HG2 LYS A 3 1.140 6.143 15.347 1.00 0.00 H new ATOM 0 HG3 LYS A 3 1.297 6.318 13.611 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -0.365 7.904 14.076 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -1.338 6.514 13.635 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -2.064 6.143 15.814 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -0.573 6.723 16.530 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -2.388 8.254 16.925 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -1.208 8.989 15.949 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -2.653 8.427 15.256 1.00 0.00 H new ATOM 52 N VAL A 4 0.773 5.801 11.248 1.00 0.00 N ATOM 53 CA VAL A 4 0.296 6.585 10.121 1.00 0.00 C ATOM 54 C VAL A 4 0.671 5.877 8.818 1.00 0.00 C ATOM 55 O VAL A 4 -0.053 5.968 7.827 1.00 0.00 O ATOM 56 CB VAL A 4 0.845 8.011 10.206 1.00 0.00 C ATOM 57 CG1 VAL A 4 0.441 8.828 8.978 1.00 0.00 C ATOM 58 CG2 VAL A 4 0.391 8.697 11.496 1.00 0.00 C ATOM 0 H VAL A 4 1.640 6.139 11.666 1.00 0.00 H new ATOM 0 HA VAL A 4 -0.791 6.667 10.145 1.00 0.00 H new ATOM 0 HB VAL A 4 1.933 7.951 10.224 1.00 0.00 H new ATOM 0 HG11 VAL A 4 0.844 9.837 9.064 1.00 0.00 H new ATOM 0 HG12 VAL A 4 0.837 8.354 8.080 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -0.646 8.876 8.914 1.00 0.00 H new ATOM 0 HG21 VAL A 4 0.795 9.709 11.532 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -0.698 8.740 11.522 1.00 0.00 H new ATOM 0 HG23 VAL A 4 0.752 8.132 12.355 1.00 0.00 H new ATOM 68 N GLN A 5 1.801 5.187 8.860 1.00 0.00 N ATOM 69 CA GLN A 5 2.281 4.463 7.695 1.00 0.00 C ATOM 70 C GLN A 5 1.538 3.133 7.553 1.00 0.00 C ATOM 71 O GLN A 5 1.478 2.565 6.464 1.00 0.00 O ATOM 72 CB GLN A 5 3.792 4.242 7.771 1.00 0.00 C ATOM 73 CG GLN A 5 4.306 3.533 6.516 1.00 0.00 C ATOM 74 CD GLN A 5 5.835 3.564 6.456 1.00 0.00 C ATOM 75 OE1 GLN A 5 6.480 4.504 6.891 1.00 0.00 O ATOM 76 NE2 GLN A 5 6.376 2.487 5.894 1.00 0.00 N ATOM 0 H GLN A 5 2.399 5.114 9.683 1.00 0.00 H new ATOM 0 HA GLN A 5 2.080 5.065 6.809 1.00 0.00 H new ATOM 0 HB2 GLN A 5 4.298 5.201 7.885 1.00 0.00 H new ATOM 0 HB3 GLN A 5 4.032 3.648 8.653 1.00 0.00 H new ATOM 0 HG2 GLN A 5 3.959 2.500 6.510 1.00 0.00 H new ATOM 0 HG3 GLN A 5 3.894 4.013 5.628 1.00 0.00 H new ATOM 0 HE21 GLN A 5 5.777 1.736 5.551 1.00 0.00 H new ATOM 0 HE22 GLN A 5 7.389 2.412 5.806 1.00 0.00 H new ATOM 85 N TYR A 6 0.990 2.676 8.669 1.00 0.00 N ATOM 86 CA TYR A 6 0.253 1.424 8.683 1.00 0.00 C ATOM 87 C TYR A 6 -1.167 1.617 8.147 1.00 0.00 C ATOM 88 O TYR A 6 -1.770 0.680 7.627 1.00 0.00 O ATOM 89 CB TYR A 6 0.179 0.994 10.150 1.00 0.00 C ATOM 90 CG TYR A 6 -0.841 -0.113 10.423 1.00 0.00 C ATOM 91 CD1 TYR A 6 -0.462 -1.437 10.335 1.00 0.00 C ATOM 92 CD2 TYR A 6 -2.140 0.212 10.757 1.00 0.00 C ATOM 93 CE1 TYR A 6 -1.421 -2.480 10.592 1.00 0.00 C ATOM 94 CE2 TYR A 6 -3.100 -0.831 11.014 1.00 0.00 C ATOM 95 CZ TYR A 6 -2.693 -2.125 10.918 1.00 0.00 C ATOM 96 OH TYR A 6 -3.599 -3.110 11.161 1.00 0.00 O ATOM 0 H TYR A 6 1.042 3.151 9.570 1.00 0.00 H new ATOM 0 HA TYR A 6 0.746 0.682 8.055 1.00 0.00 H new ATOM 0 HB2 TYR A 6 1.164 0.653 10.468 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -0.070 1.862 10.760 1.00 0.00 H new ATOM 0 HD1 TYR A 6 0.555 -1.691 10.073 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -2.437 1.248 10.826 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -1.137 -3.520 10.527 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -4.120 -0.591 11.277 1.00 0.00 H new ATOM 0 HH TYR A 6 -4.466 -2.710 11.383 1.00 0.00 H new ATOM 106 N LEU A 7 -1.659 2.838 8.293 1.00 0.00 N ATOM 107 CA LEU A 7 -2.996 3.166 7.831 1.00 0.00 C ATOM 108 C LEU A 7 -2.964 3.410 6.320 1.00 0.00 C ATOM 109 O LEU A 7 -3.900 3.049 5.609 1.00 0.00 O ATOM 110 CB LEU A 7 -3.567 4.339 8.630 1.00 0.00 C ATOM 111 CG LEU A 7 -5.082 4.327 8.850 1.00 0.00 C ATOM 112 CD1 LEU A 7 -5.828 4.245 7.517 1.00 0.00 C ATOM 113 CD2 LEU A 7 -5.488 3.203 9.805 1.00 0.00 C ATOM 0 H LEU A 7 -1.155 3.613 8.725 1.00 0.00 H new ATOM 0 HA LEU A 7 -3.674 2.331 8.006 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -3.079 4.361 9.604 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -3.301 5.264 8.119 1.00 0.00 H new ATOM 0 HG LEU A 7 -5.367 5.268 9.321 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -6.902 4.238 7.701 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -5.571 5.108 6.902 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -5.543 3.331 6.996 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -6.569 3.217 9.944 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -5.188 2.243 9.385 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -4.996 3.348 10.767 1.00 0.00 H new ATOM 125 N THR A 8 -1.875 4.020 5.875 1.00 0.00 N ATOM 126 CA THR A 8 -1.708 4.316 4.463 1.00 0.00 C ATOM 127 C THR A 8 -1.241 3.070 3.708 1.00 0.00 C ATOM 128 O THR A 8 -0.969 3.131 2.510 1.00 0.00 O ATOM 129 CB THR A 8 -0.745 5.499 4.338 1.00 0.00 C ATOM 130 OG1 THR A 8 -0.821 5.865 2.963 1.00 0.00 O ATOM 131 CG2 THR A 8 0.715 5.088 4.534 1.00 0.00 C ATOM 0 H THR A 8 -1.100 4.317 6.468 1.00 0.00 H new ATOM 0 HA THR A 8 -2.655 4.600 4.004 1.00 0.00 H new ATOM 0 HB THR A 8 -1.009 6.261 5.071 1.00 0.00 H new ATOM 0 HG1 THR A 8 -0.811 5.057 2.408 1.00 0.00 H new ATOM 0 HG21 THR A 8 1.356 5.964 4.435 1.00 0.00 H new ATOM 0 HG22 THR A 8 0.841 4.656 5.527 1.00 0.00 H new ATOM 0 HG23 THR A 8 0.990 4.351 3.780 1.00 0.00 H new ATOM 139 N ARG A 9 -1.162 1.969 4.441 1.00 0.00 N ATOM 140 CA ARG A 9 -0.733 0.710 3.856 1.00 0.00 C ATOM 141 C ARG A 9 -1.815 0.160 2.925 1.00 0.00 C ATOM 142 O ARG A 9 -1.515 -0.563 1.976 1.00 0.00 O ATOM 143 CB ARG A 9 -0.428 -0.326 4.940 1.00 0.00 C ATOM 144 CG ARG A 9 -1.718 -0.940 5.489 1.00 0.00 C ATOM 145 CD ARG A 9 -1.443 -1.748 6.759 1.00 0.00 C ATOM 146 NE ARG A 9 -1.199 -3.166 6.414 1.00 0.00 N ATOM 147 CZ ARG A 9 -0.006 -3.657 6.054 1.00 0.00 C ATOM 148 NH1 ARG A 9 1.060 -2.848 5.989 1.00 0.00 N ATOM 149 NH2 ARG A 9 0.122 -4.958 5.758 1.00 0.00 N ATOM 0 H ARG A 9 -1.388 1.923 5.435 1.00 0.00 H new ATOM 0 HA ARG A 9 0.177 0.903 3.287 1.00 0.00 H new ATOM 0 HB2 ARG A 9 0.207 -1.111 4.530 1.00 0.00 H new ATOM 0 HB3 ARG A 9 0.129 0.144 5.751 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -2.438 -0.150 5.705 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -2.168 -1.584 4.734 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -0.578 -1.338 7.280 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -2.291 -1.671 7.439 1.00 0.00 H new ATOM 0 HE ARG A 9 -1.989 -3.810 6.453 1.00 0.00 H new ATOM 0 HH11 ARG A 9 0.963 -1.858 6.214 1.00 0.00 H new ATOM 0 HH12 ARG A 9 1.968 -3.222 5.715 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -0.689 -5.574 5.807 1.00 0.00 H new ATOM 0 HH22 ARG A 9 1.031 -5.332 5.484 1.00 0.00 H new ATOM 163 N SER A 10 -3.053 0.525 3.228 1.00 0.00 N ATOM 164 CA SER A 10 -4.181 0.077 2.430 1.00 0.00 C ATOM 165 C SER A 10 -4.147 0.745 1.054 1.00 0.00 C ATOM 166 O SER A 10 -4.620 0.176 0.072 1.00 0.00 O ATOM 167 CB SER A 10 -5.507 0.377 3.133 1.00 0.00 C ATOM 168 OG SER A 10 -5.665 1.768 3.402 1.00 0.00 O ATOM 0 H SER A 10 -3.299 1.126 4.015 1.00 0.00 H new ATOM 0 HA SER A 10 -4.103 -1.003 2.305 1.00 0.00 H new ATOM 0 HB2 SER A 10 -6.333 0.032 2.512 1.00 0.00 H new ATOM 0 HB3 SER A 10 -5.556 -0.181 4.068 1.00 0.00 H new ATOM 0 HG SER A 10 -5.073 2.028 4.139 1.00 0.00 H new ATOM 174 N ALA A 11 -3.584 1.944 1.028 1.00 0.00 N ATOM 175 CA ALA A 11 -3.482 2.696 -0.211 1.00 0.00 C ATOM 176 C ALA A 11 -2.331 2.136 -1.049 1.00 0.00 C ATOM 177 O ALA A 11 -2.465 1.966 -2.260 1.00 0.00 O ATOM 178 CB ALA A 11 -3.303 4.182 0.106 1.00 0.00 C ATOM 0 H ALA A 11 -3.194 2.413 1.845 1.00 0.00 H new ATOM 0 HA ALA A 11 -4.396 2.596 -0.797 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -3.227 4.746 -0.824 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -4.161 4.538 0.677 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -2.394 4.322 0.691 1.00 0.00 H new ATOM 184 N ILE A 12 -1.225 1.865 -0.372 1.00 0.00 N ATOM 185 CA ILE A 12 -0.051 1.328 -1.039 1.00 0.00 C ATOM 186 C ILE A 12 -0.305 -0.134 -1.410 1.00 0.00 C ATOM 187 O ILE A 12 0.179 -0.611 -2.436 1.00 0.00 O ATOM 188 CB ILE A 12 1.196 1.535 -0.177 1.00 0.00 C ATOM 189 CG1 ILE A 12 1.343 3.003 0.230 1.00 0.00 C ATOM 190 CG2 ILE A 12 2.446 1.010 -0.887 1.00 0.00 C ATOM 191 CD1 ILE A 12 2.577 3.206 1.112 1.00 0.00 C ATOM 0 H ILE A 12 -1.117 2.007 0.632 1.00 0.00 H new ATOM 0 HA ILE A 12 0.138 1.865 -1.968 1.00 0.00 H new ATOM 0 HB ILE A 12 1.078 0.956 0.739 1.00 0.00 H new ATOM 0 HG12 ILE A 12 1.422 3.625 -0.661 1.00 0.00 H new ATOM 0 HG13 ILE A 12 0.451 3.327 0.766 1.00 0.00 H new ATOM 0 HG21 ILE A 12 3.318 1.169 -0.253 1.00 0.00 H new ATOM 0 HG22 ILE A 12 2.331 -0.056 -1.085 1.00 0.00 H new ATOM 0 HG23 ILE A 12 2.580 1.542 -1.829 1.00 0.00 H new ATOM 0 HD11 ILE A 12 2.658 4.258 1.387 1.00 0.00 H new ATOM 0 HD12 ILE A 12 2.483 2.601 2.014 1.00 0.00 H new ATOM 0 HD13 ILE A 12 3.470 2.904 0.564 1.00 0.00 H new ATOM 203 N ARG A 13 -1.065 -0.805 -0.557 1.00 0.00 N ATOM 204 CA ARG A 13 -1.389 -2.203 -0.783 1.00 0.00 C ATOM 205 C ARG A 13 -2.227 -2.355 -2.055 1.00 0.00 C ATOM 206 O ARG A 13 -1.991 -3.260 -2.853 1.00 0.00 O ATOM 207 CB ARG A 13 -2.162 -2.788 0.401 1.00 0.00 C ATOM 208 CG ARG A 13 -2.557 -4.242 0.134 1.00 0.00 C ATOM 209 CD ARG A 13 -2.649 -5.033 1.441 1.00 0.00 C ATOM 210 NE ARG A 13 -3.805 -4.563 2.236 1.00 0.00 N ATOM 211 CZ ARG A 13 -3.986 -4.840 3.535 1.00 0.00 C ATOM 212 NH1 ARG A 13 -3.088 -5.586 4.192 1.00 0.00 N ATOM 213 NH2 ARG A 13 -5.065 -4.371 4.176 1.00 0.00 N ATOM 0 H ARG A 13 -1.466 -0.406 0.292 1.00 0.00 H new ATOM 0 HA ARG A 13 -0.451 -2.747 -0.894 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -1.551 -2.733 1.302 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -3.056 -2.193 0.586 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -3.516 -4.273 -0.383 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -1.824 -4.707 -0.526 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -2.753 -6.096 1.226 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -1.730 -4.913 2.014 1.00 0.00 H new ATOM 0 HE ARG A 13 -4.508 -3.993 1.766 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -2.267 -5.943 3.704 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -3.226 -5.797 5.180 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -5.749 -3.803 3.676 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -5.203 -4.582 5.164 1.00 0.00 H new ATOM 227 N ARG A 14 -3.187 -1.455 -2.203 1.00 0.00 N ATOM 228 CA ARG A 14 -4.061 -1.477 -3.364 1.00 0.00 C ATOM 229 C ARG A 14 -3.348 -0.875 -4.577 1.00 0.00 C ATOM 230 O ARG A 14 -3.615 -1.262 -5.713 1.00 0.00 O ATOM 231 CB ARG A 14 -5.349 -0.696 -3.099 1.00 0.00 C ATOM 232 CG ARG A 14 -5.064 0.800 -2.955 1.00 0.00 C ATOM 233 CD ARG A 14 -6.365 1.603 -2.893 1.00 0.00 C ATOM 234 NE ARG A 14 -6.497 2.446 -4.102 1.00 0.00 N ATOM 235 CZ ARG A 14 -5.950 3.663 -4.233 1.00 0.00 C ATOM 236 NH1 ARG A 14 -5.230 4.185 -3.231 1.00 0.00 N ATOM 237 NH2 ARG A 14 -6.122 4.356 -5.366 1.00 0.00 N ATOM 0 H ARG A 14 -3.379 -0.706 -1.538 1.00 0.00 H new ATOM 0 HA ARG A 14 -4.316 -2.517 -3.567 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -6.052 -0.859 -3.916 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -5.824 -1.068 -2.191 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -4.480 0.977 -2.052 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -4.461 1.142 -3.797 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -7.216 0.927 -2.816 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -6.374 2.229 -2.001 1.00 0.00 H new ATOM 0 HE ARG A 14 -7.038 2.078 -4.885 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -5.098 3.657 -2.369 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -4.814 5.111 -3.331 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -6.669 3.958 -6.129 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -5.706 5.282 -5.466 1.00 0.00 H new ATOM 251 N ALA A 15 -2.455 0.062 -4.293 1.00 0.00 N ATOM 252 CA ALA A 15 -1.702 0.721 -5.346 1.00 0.00 C ATOM 253 C ALA A 15 -0.529 -0.169 -5.762 1.00 0.00 C ATOM 254 O ALA A 15 0.059 0.028 -6.824 1.00 0.00 O ATOM 255 CB ALA A 15 -1.245 2.098 -4.862 1.00 0.00 C ATOM 0 H ALA A 15 -2.236 0.380 -3.349 1.00 0.00 H new ATOM 0 HA ALA A 15 -2.327 0.875 -6.225 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -0.680 2.592 -5.652 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -2.116 2.701 -4.607 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -0.613 1.983 -3.982 1.00 0.00 H new ATOM 261 N SER A 16 -0.223 -1.130 -4.903 1.00 0.00 N ATOM 262 CA SER A 16 0.869 -2.051 -5.167 1.00 0.00 C ATOM 263 C SER A 16 0.315 -3.405 -5.615 1.00 0.00 C ATOM 264 O SER A 16 1.026 -4.409 -5.593 1.00 0.00 O ATOM 265 CB SER A 16 1.757 -2.223 -3.933 1.00 0.00 C ATOM 266 OG SER A 16 2.961 -2.922 -4.234 1.00 0.00 O ATOM 0 H SER A 16 -0.713 -1.291 -4.023 1.00 0.00 H new ATOM 0 HA SER A 16 1.482 -1.634 -5.966 1.00 0.00 H new ATOM 0 HB2 SER A 16 2.000 -1.243 -3.522 1.00 0.00 H new ATOM 0 HB3 SER A 16 1.207 -2.764 -3.163 1.00 0.00 H new ATOM 0 HG SER A 16 2.761 -3.681 -4.820 1.00 0.00 H new ATOM 272 N THR A 17 -0.950 -3.390 -6.010 1.00 0.00 N ATOM 273 CA THR A 17 -1.607 -4.605 -6.462 1.00 0.00 C ATOM 274 C THR A 17 -2.142 -4.424 -7.883 1.00 0.00 C ATOM 275 O THR A 17 -3.285 -4.776 -8.170 1.00 0.00 O ATOM 276 CB THR A 17 -2.693 -4.961 -5.444 1.00 0.00 C ATOM 277 OG1 THR A 17 -3.245 -3.701 -5.070 1.00 0.00 O ATOM 278 CG2 THR A 17 -2.115 -5.516 -4.141 1.00 0.00 C ATOM 0 H THR A 17 -1.537 -2.556 -6.026 1.00 0.00 H new ATOM 0 HA THR A 17 -0.906 -5.438 -6.516 1.00 0.00 H new ATOM 0 HB THR A 17 -3.373 -5.693 -5.880 1.00 0.00 H new ATOM 0 HG1 THR A 17 -3.317 -3.127 -5.861 1.00 0.00 H new ATOM 0 HG21 THR A 17 -2.928 -5.752 -3.454 1.00 0.00 H new ATOM 0 HG22 THR A 17 -1.544 -6.420 -4.352 1.00 0.00 H new ATOM 0 HG23 THR A 17 -1.461 -4.772 -3.687 1.00 0.00 H new