USER MOD reduce.3.24.130724 H: found=0, std=0, add=208, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 206 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 Single : A 20 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 22 GLN : amide:sc= -0.859 K(o=-0.86,f=-7!) USER MOD Single : A 23 GLN : amide:sc= -0.447 K(o=-0.45,f=-2.7!) USER MOD Single : A 25 CYS SG : rot 180:sc= 0 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 ATOM 286 N ILE A 18 -1.290 -3.875 -8.737 1.00 0.00 N ATOM 287 CA ILE A 18 -1.663 -3.643 -10.122 1.00 0.00 C ATOM 288 C ILE A 18 -0.397 -3.507 -10.970 1.00 0.00 C ATOM 289 O ILE A 18 -0.280 -2.582 -11.773 1.00 0.00 O ATOM 290 CB ILE A 18 -2.608 -2.445 -10.229 1.00 0.00 C ATOM 291 CG1 ILE A 18 -2.158 -1.308 -9.309 1.00 0.00 C ATOM 292 CG2 ILE A 18 -4.055 -2.862 -9.960 1.00 0.00 C ATOM 293 CD1 ILE A 18 -2.299 0.048 -10.004 1.00 0.00 C ATOM 0 H ILE A 18 -0.342 -3.584 -8.496 1.00 0.00 H new ATOM 0 HA ILE A 18 -2.220 -4.494 -10.515 1.00 0.00 H new ATOM 0 HB ILE A 18 -2.567 -2.068 -11.251 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -2.754 -1.317 -8.396 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -1.120 -1.463 -9.014 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -4.706 -1.992 -10.042 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -4.359 -3.613 -10.690 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -4.133 -3.279 -8.956 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -1.973 0.839 -9.329 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -1.683 0.062 -10.903 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -3.342 0.211 -10.276 1.00 0.00 H new ATOM 305 N GLU A 19 0.519 -4.441 -10.764 1.00 0.00 N ATOM 306 CA GLU A 19 1.772 -4.436 -11.500 1.00 0.00 C ATOM 307 C GLU A 19 1.548 -4.925 -12.932 1.00 0.00 C ATOM 308 O GLU A 19 2.021 -5.997 -13.307 1.00 0.00 O ATOM 309 CB GLU A 19 2.828 -5.286 -10.789 1.00 0.00 C ATOM 310 CG GLU A 19 4.210 -5.076 -11.412 1.00 0.00 C ATOM 311 CD GLU A 19 4.839 -6.411 -11.814 1.00 0.00 C ATOM 312 OE1 GLU A 19 5.180 -7.179 -10.889 1.00 0.00 O ATOM 313 OE2 GLU A 19 4.964 -6.634 -13.038 1.00 0.00 O ATOM 0 H GLU A 19 0.419 -5.207 -10.098 1.00 0.00 H new ATOM 0 HA GLU A 19 2.144 -3.412 -11.541 1.00 0.00 H new ATOM 0 HB2 GLU A 19 2.858 -5.025 -9.731 1.00 0.00 H new ATOM 0 HB3 GLU A 19 2.554 -6.339 -10.850 1.00 0.00 H new ATOM 0 HG2 GLU A 19 4.124 -4.432 -12.287 1.00 0.00 H new ATOM 0 HG3 GLU A 19 4.859 -4.563 -10.702 1.00 0.00 H new ATOM 320 N MET A 20 0.827 -4.115 -13.694 1.00 0.00 N ATOM 321 CA MET A 20 0.535 -4.451 -15.077 1.00 0.00 C ATOM 322 C MET A 20 1.726 -4.133 -15.982 1.00 0.00 C ATOM 323 O MET A 20 2.178 -4.988 -16.743 1.00 0.00 O ATOM 324 CB MET A 20 -0.689 -3.662 -15.546 1.00 0.00 C ATOM 325 CG MET A 20 -1.835 -4.602 -15.925 1.00 0.00 C ATOM 326 SD MET A 20 -3.174 -4.434 -14.757 1.00 0.00 S ATOM 327 CE MET A 20 -3.405 -6.144 -14.302 1.00 0.00 C ATOM 0 H MET A 20 0.436 -3.227 -13.379 1.00 0.00 H new ATOM 0 HA MET A 20 0.334 -5.521 -15.137 1.00 0.00 H new ATOM 0 HB2 MET A 20 -1.015 -2.986 -14.756 1.00 0.00 H new ATOM 0 HB3 MET A 20 -0.421 -3.045 -16.404 1.00 0.00 H new ATOM 0 HG2 MET A 20 -2.188 -4.372 -16.930 1.00 0.00 H new ATOM 0 HG3 MET A 20 -1.481 -5.633 -15.939 1.00 0.00 H new ATOM 0 HE1 MET A 20 -4.211 -6.221 -13.573 1.00 0.00 H new ATOM 0 HE2 MET A 20 -3.661 -6.725 -15.188 1.00 0.00 H new ATOM 0 HE3 MET A 20 -2.484 -6.532 -13.867 1.00 0.00 H new ATOM 337 N PRO A 21 2.214 -2.869 -15.867 1.00 0.00 N ATOM 338 CA PRO A 21 3.345 -2.427 -16.666 1.00 0.00 C ATOM 339 C PRO A 21 4.654 -3.018 -16.137 1.00 0.00 C ATOM 340 O PRO A 21 5.202 -2.535 -15.148 1.00 0.00 O ATOM 341 CB PRO A 21 3.307 -0.910 -16.596 1.00 0.00 C ATOM 342 CG PRO A 21 2.444 -0.569 -15.391 1.00 0.00 C ATOM 343 CD PRO A 21 1.705 -1.830 -14.976 1.00 0.00 C ATOM 0 HA PRO A 21 3.288 -2.766 -17.700 1.00 0.00 H new ATOM 0 HB2 PRO A 21 4.311 -0.499 -16.486 1.00 0.00 H new ATOM 0 HB3 PRO A 21 2.887 -0.487 -17.509 1.00 0.00 H new ATOM 0 HG2 PRO A 21 3.061 -0.201 -14.571 1.00 0.00 H new ATOM 0 HG3 PRO A 21 1.738 0.223 -15.639 1.00 0.00 H new ATOM 0 HD2 PRO A 21 1.897 -2.076 -13.931 1.00 0.00 H new ATOM 0 HD3 PRO A 21 0.627 -1.710 -15.083 1.00 0.00 H new ATOM 351 N GLN A 22 5.116 -4.054 -16.820 1.00 0.00 N ATOM 352 CA GLN A 22 6.350 -4.716 -16.432 1.00 0.00 C ATOM 353 C GLN A 22 6.748 -5.756 -17.481 1.00 0.00 C ATOM 354 O GLN A 22 6.191 -6.852 -17.515 1.00 0.00 O ATOM 355 CB GLN A 22 6.218 -5.355 -15.049 1.00 0.00 C ATOM 356 CG GLN A 22 7.586 -5.505 -14.380 1.00 0.00 C ATOM 357 CD GLN A 22 7.734 -4.532 -13.209 1.00 0.00 C ATOM 358 OE1 GLN A 22 6.848 -4.373 -12.385 1.00 0.00 O ATOM 359 NE2 GLN A 22 8.899 -3.892 -13.180 1.00 0.00 N ATOM 0 H GLN A 22 4.658 -4.452 -17.640 1.00 0.00 H new ATOM 0 HA GLN A 22 7.139 -3.966 -16.376 1.00 0.00 H new ATOM 0 HB2 GLN A 22 5.568 -4.744 -14.423 1.00 0.00 H new ATOM 0 HB3 GLN A 22 5.745 -6.333 -15.140 1.00 0.00 H new ATOM 0 HG2 GLN A 22 7.711 -6.528 -14.025 1.00 0.00 H new ATOM 0 HG3 GLN A 22 8.374 -5.323 -15.111 1.00 0.00 H new ATOM 0 HE21 GLN A 22 9.598 -4.072 -13.901 1.00 0.00 H new ATOM 0 HE22 GLN A 22 9.094 -3.221 -12.437 1.00 0.00 H new ATOM 368 N GLN A 23 7.708 -5.375 -18.312 1.00 0.00 N ATOM 369 CA GLN A 23 8.186 -6.262 -19.359 1.00 0.00 C ATOM 370 C GLN A 23 9.005 -7.404 -18.755 1.00 0.00 C ATOM 371 O GLN A 23 9.587 -7.255 -17.681 1.00 0.00 O ATOM 372 CB GLN A 23 9.003 -5.491 -20.398 1.00 0.00 C ATOM 373 CG GLN A 23 8.171 -5.210 -21.651 1.00 0.00 C ATOM 374 CD GLN A 23 6.901 -4.431 -21.302 1.00 0.00 C ATOM 375 OE1 GLN A 23 5.956 -4.956 -20.737 1.00 0.00 O ATOM 376 NE2 GLN A 23 6.932 -3.153 -21.670 1.00 0.00 N ATOM 0 H GLN A 23 8.167 -4.465 -18.281 1.00 0.00 H new ATOM 0 HA GLN A 23 7.323 -6.691 -19.868 1.00 0.00 H new ATOM 0 HB2 GLN A 23 9.349 -4.551 -19.969 1.00 0.00 H new ATOM 0 HB3 GLN A 23 9.890 -6.065 -20.667 1.00 0.00 H new ATOM 0 HG2 GLN A 23 8.765 -4.642 -22.367 1.00 0.00 H new ATOM 0 HG3 GLN A 23 7.904 -6.150 -22.133 1.00 0.00 H new ATOM 0 HE21 GLN A 23 7.756 -2.777 -22.140 1.00 0.00 H new ATOM 0 HE22 GLN A 23 6.132 -2.549 -21.482 1.00 0.00 H new ATOM 385 N ALA A 24 9.024 -8.519 -19.471 1.00 0.00 N ATOM 386 CA ALA A 24 9.763 -9.686 -19.018 1.00 0.00 C ATOM 387 C ALA A 24 10.776 -10.090 -20.091 1.00 0.00 C ATOM 388 O ALA A 24 11.981 -10.091 -19.843 1.00 0.00 O ATOM 389 CB ALA A 24 8.783 -10.813 -18.687 1.00 0.00 C ATOM 0 H ALA A 24 8.540 -8.639 -20.361 1.00 0.00 H new ATOM 0 HA ALA A 24 10.319 -9.460 -18.108 1.00 0.00 H new ATOM 0 HB1 ALA A 24 9.337 -11.688 -18.347 1.00 0.00 H new ATOM 0 HB2 ALA A 24 8.104 -10.485 -17.900 1.00 0.00 H new ATOM 0 HB3 ALA A 24 8.209 -11.070 -19.578 1.00 0.00 H new ATOM 395 N CYS A 25 10.250 -10.425 -21.260 1.00 0.00 N ATOM 396 CA CYS A 25 11.093 -10.830 -22.372 1.00 0.00 C ATOM 397 C CYS A 25 10.354 -10.520 -23.675 1.00 0.00 C ATOM 398 O CYS A 25 9.225 -10.967 -23.874 1.00 0.00 O ATOM 399 CB CYS A 25 11.485 -12.306 -22.276 1.00 0.00 C ATOM 400 SG CYS A 25 13.277 -12.500 -22.588 1.00 0.00 S ATOM 0 H CYS A 25 9.250 -10.424 -21.461 1.00 0.00 H new ATOM 0 HA CYS A 25 12.028 -10.270 -22.344 1.00 0.00 H new ATOM 0 HB2 CYS A 25 11.236 -12.693 -21.288 1.00 0.00 H new ATOM 0 HB3 CYS A 25 10.916 -12.889 -23.000 1.00 0.00 H new ATOM 0 HG CYS A 25 13.599 -13.757 -22.502 1.00 0.00 H new TER 406 CYS A 25