USER MOD reduce.3.24.130724 H: found=0, std=0, add=226, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 226 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 NoAdj-H: A 1 SER H1 : A 1 SER N : A 34 GLY C :(NH2R) USER MOD NoAdj-H: A 1 SER H3 : A 1 SER N : A 34 GLY C :(NH2R) USER MOD Single : A 1 SER N :NH3+ -91:sc= -0.871 (180deg=-4.36!) USER MOD Single : A 1 SER OG : rot -15:sc= 0.897 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 164:sc= -0.505 (180deg=-0.693) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot 170:sc= -0.28 USER MOD Single : A 30 ASN : amide:sc= -3.62 K(o=-3.6,f=-7!) USER MOD Single : A 32 TYR OH : rot 150:sc= -0.291 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 1.182 11.761 2.045 1.00 0.00 N ATOM 2 CA SER A 1 0.988 12.284 3.441 1.00 0.00 C ATOM 3 C SER A 1 2.119 11.897 4.427 1.00 0.00 C ATOM 4 O SER A 1 2.071 12.249 5.590 1.00 0.00 O ATOM 5 CB SER A 1 -0.399 11.777 3.948 1.00 0.00 C ATOM 6 OG SER A 1 -0.554 12.306 5.258 1.00 0.00 O ATOM 0 H2 SER A 1 1.699 12.464 1.480 1.00 0.00 H new ATOM 0 HA SER A 1 1.023 13.373 3.403 1.00 0.00 H new ATOM 0 HB2 SER A 1 -1.202 12.116 3.293 1.00 0.00 H new ATOM 0 HB3 SER A 1 -0.436 10.688 3.960 1.00 0.00 H new ATOM 0 HG SER A 1 0.311 12.629 5.585 1.00 0.00 H new ATOM 12 N GLY A 2 3.104 11.189 3.935 1.00 0.00 N ATOM 13 CA GLY A 2 4.265 10.752 4.781 1.00 0.00 C ATOM 14 C GLY A 2 5.331 11.845 4.908 1.00 0.00 C ATOM 15 O GLY A 2 6.511 11.574 4.795 1.00 0.00 O ATOM 0 H GLY A 2 3.156 10.887 2.962 1.00 0.00 H new ATOM 0 HA2 GLY A 2 3.907 10.479 5.774 1.00 0.00 H new ATOM 0 HA3 GLY A 2 4.713 9.858 4.347 1.00 0.00 H new ATOM 19 N SER A 3 4.872 13.050 5.142 1.00 0.00 N ATOM 20 CA SER A 3 5.787 14.222 5.291 1.00 0.00 C ATOM 21 C SER A 3 6.173 14.357 6.769 1.00 0.00 C ATOM 22 O SER A 3 5.312 14.502 7.615 1.00 0.00 O ATOM 23 CB SER A 3 5.056 15.486 4.815 1.00 0.00 C ATOM 24 OG SER A 3 4.738 15.209 3.458 1.00 0.00 O ATOM 0 H SER A 3 3.881 13.274 5.238 1.00 0.00 H new ATOM 0 HA SER A 3 6.689 14.085 4.694 1.00 0.00 H new ATOM 0 HB2 SER A 3 4.159 15.674 5.405 1.00 0.00 H new ATOM 0 HB3 SER A 3 5.688 16.370 4.905 1.00 0.00 H new ATOM 0 HG SER A 3 4.262 15.973 3.071 1.00 0.00 H new ATOM 30 N ASP A 4 7.463 14.295 7.012 1.00 0.00 N ATOM 31 CA ASP A 4 8.077 14.400 8.379 1.00 0.00 C ATOM 32 C ASP A 4 7.783 13.182 9.278 1.00 0.00 C ATOM 33 O ASP A 4 8.521 12.923 10.209 1.00 0.00 O ATOM 34 CB ASP A 4 7.564 15.699 9.063 1.00 0.00 C ATOM 35 CG ASP A 4 8.239 15.882 10.435 1.00 0.00 C ATOM 36 OD1 ASP A 4 9.362 16.360 10.429 1.00 0.00 O ATOM 37 OD2 ASP A 4 7.596 15.531 11.411 1.00 0.00 O ATOM 0 H ASP A 4 8.154 14.168 6.273 1.00 0.00 H new ATOM 0 HA ASP A 4 9.159 14.428 8.248 1.00 0.00 H new ATOM 0 HB2 ASP A 4 7.775 16.560 8.429 1.00 0.00 H new ATOM 0 HB3 ASP A 4 6.482 15.651 9.186 1.00 0.00 H new ATOM 42 N GLY A 5 6.726 12.471 8.978 1.00 0.00 N ATOM 43 CA GLY A 5 6.345 11.268 9.777 1.00 0.00 C ATOM 44 C GLY A 5 7.193 10.097 9.280 1.00 0.00 C ATOM 45 O GLY A 5 8.138 9.693 9.931 1.00 0.00 O ATOM 0 H GLY A 5 6.100 12.678 8.199 1.00 0.00 H new ATOM 0 HA2 GLY A 5 6.518 11.443 10.839 1.00 0.00 H new ATOM 0 HA3 GLY A 5 5.284 11.050 9.659 1.00 0.00 H new ATOM 49 N GLY A 6 6.814 9.600 8.130 1.00 0.00 N ATOM 50 CA GLY A 6 7.530 8.457 7.492 1.00 0.00 C ATOM 51 C GLY A 6 8.152 8.958 6.187 1.00 0.00 C ATOM 52 O GLY A 6 8.633 10.075 6.122 1.00 0.00 O ATOM 0 H GLY A 6 6.019 9.949 7.595 1.00 0.00 H new ATOM 0 HA2 GLY A 6 8.301 8.071 8.158 1.00 0.00 H new ATOM 0 HA3 GLY A 6 6.839 7.637 7.295 1.00 0.00 H new ATOM 56 N VAL A 7 8.124 8.113 5.189 1.00 0.00 N ATOM 57 CA VAL A 7 8.692 8.460 3.849 1.00 0.00 C ATOM 58 C VAL A 7 7.770 7.880 2.771 1.00 0.00 C ATOM 59 O VAL A 7 7.154 6.852 2.977 1.00 0.00 O ATOM 60 CB VAL A 7 10.123 7.852 3.724 1.00 0.00 C ATOM 61 CG1 VAL A 7 10.715 8.135 2.320 1.00 0.00 C ATOM 62 CG2 VAL A 7 11.062 8.476 4.784 1.00 0.00 C ATOM 0 H VAL A 7 7.723 7.177 5.247 1.00 0.00 H new ATOM 0 HA VAL A 7 8.761 9.541 3.728 1.00 0.00 H new ATOM 0 HB VAL A 7 10.044 6.776 3.879 1.00 0.00 H new ATOM 0 HG11 VAL A 7 11.713 7.703 2.252 1.00 0.00 H new ATOM 0 HG12 VAL A 7 10.075 7.690 1.559 1.00 0.00 H new ATOM 0 HG13 VAL A 7 10.774 9.212 2.160 1.00 0.00 H new ATOM 0 HG21 VAL A 7 12.058 8.044 4.687 1.00 0.00 H new ATOM 0 HG22 VAL A 7 11.118 9.554 4.631 1.00 0.00 H new ATOM 0 HG23 VAL A 7 10.673 8.270 5.781 1.00 0.00 H new ATOM 72 N CYS A 8 7.703 8.556 1.652 1.00 0.00 N ATOM 73 CA CYS A 8 6.834 8.074 0.538 1.00 0.00 C ATOM 74 C CYS A 8 7.414 8.495 -0.835 1.00 0.00 C ATOM 75 O CYS A 8 7.549 9.679 -1.079 1.00 0.00 O ATOM 76 CB CYS A 8 5.429 8.661 0.702 1.00 0.00 C ATOM 77 SG CYS A 8 4.214 8.067 -0.500 1.00 0.00 S ATOM 0 H CYS A 8 8.212 9.419 1.463 1.00 0.00 H new ATOM 0 HA CYS A 8 6.790 6.985 0.575 1.00 0.00 H new ATOM 0 HB2 CYS A 8 5.069 8.431 1.705 1.00 0.00 H new ATOM 0 HB3 CYS A 8 5.493 9.747 0.627 1.00 0.00 H new ATOM 82 N PRO A 9 7.746 7.546 -1.692 1.00 0.00 N ATOM 83 CA PRO A 9 8.133 7.833 -3.112 1.00 0.00 C ATOM 84 C PRO A 9 6.961 8.428 -3.929 1.00 0.00 C ATOM 85 O PRO A 9 6.011 8.930 -3.362 1.00 0.00 O ATOM 86 CB PRO A 9 8.627 6.489 -3.680 1.00 0.00 C ATOM 87 CG PRO A 9 8.473 5.428 -2.581 1.00 0.00 C ATOM 88 CD PRO A 9 7.791 6.085 -1.373 1.00 0.00 C ATOM 0 HA PRO A 9 8.911 8.594 -3.168 1.00 0.00 H new ATOM 0 HB2 PRO A 9 8.049 6.212 -4.562 1.00 0.00 H new ATOM 0 HB3 PRO A 9 9.668 6.566 -3.993 1.00 0.00 H new ATOM 0 HG2 PRO A 9 7.879 4.589 -2.943 1.00 0.00 H new ATOM 0 HG3 PRO A 9 9.447 5.030 -2.298 1.00 0.00 H new ATOM 0 HD2 PRO A 9 6.789 5.684 -1.221 1.00 0.00 H new ATOM 0 HD3 PRO A 9 8.351 5.900 -0.456 1.00 0.00 H new ATOM 96 N LYS A 10 7.075 8.352 -5.235 1.00 0.00 N ATOM 97 CA LYS A 10 6.026 8.880 -6.174 1.00 0.00 C ATOM 98 C LYS A 10 4.596 8.466 -5.779 1.00 0.00 C ATOM 99 O LYS A 10 4.382 7.354 -5.334 1.00 0.00 O ATOM 100 CB LYS A 10 6.358 8.371 -7.602 1.00 0.00 C ATOM 101 CG LYS A 10 6.414 6.815 -7.641 1.00 0.00 C ATOM 102 CD LYS A 10 6.928 6.316 -9.015 1.00 0.00 C ATOM 103 CE LYS A 10 5.923 6.632 -10.137 1.00 0.00 C ATOM 104 NZ LYS A 10 6.466 6.161 -11.442 1.00 0.00 N ATOM 0 H LYS A 10 7.877 7.933 -5.705 1.00 0.00 H new ATOM 0 HA LYS A 10 6.045 9.969 -6.129 1.00 0.00 H new ATOM 0 HB2 LYS A 10 5.605 8.729 -8.304 1.00 0.00 H new ATOM 0 HB3 LYS A 10 7.315 8.781 -7.925 1.00 0.00 H new ATOM 0 HG2 LYS A 10 7.068 6.450 -6.849 1.00 0.00 H new ATOM 0 HG3 LYS A 10 5.422 6.406 -7.449 1.00 0.00 H new ATOM 0 HD2 LYS A 10 7.886 6.785 -9.239 1.00 0.00 H new ATOM 0 HD3 LYS A 10 7.102 5.241 -8.972 1.00 0.00 H new ATOM 0 HE2 LYS A 10 4.969 6.146 -9.932 1.00 0.00 H new ATOM 0 HE3 LYS A 10 5.732 7.704 -10.177 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 5.786 6.375 -12.199 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 7.366 6.644 -11.638 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 6.626 5.134 -11.401 1.00 0.00 H new ATOM 118 N ILE A 11 3.667 9.379 -5.954 1.00 0.00 N ATOM 119 CA ILE A 11 2.240 9.093 -5.602 1.00 0.00 C ATOM 120 C ILE A 11 1.250 9.458 -6.722 1.00 0.00 C ATOM 121 O ILE A 11 1.204 10.570 -7.210 1.00 0.00 O ATOM 122 CB ILE A 11 1.852 9.870 -4.296 1.00 0.00 C ATOM 123 CG1 ILE A 11 1.695 11.420 -4.462 1.00 0.00 C ATOM 124 CG2 ILE A 11 2.878 9.584 -3.179 1.00 0.00 C ATOM 125 CD1 ILE A 11 2.944 12.126 -5.031 1.00 0.00 C ATOM 0 H ILE A 11 3.838 10.313 -6.327 1.00 0.00 H new ATOM 0 HA ILE A 11 2.167 8.016 -5.450 1.00 0.00 H new ATOM 0 HB ILE A 11 0.863 9.494 -4.034 1.00 0.00 H new ATOM 0 HG12 ILE A 11 0.848 11.620 -5.119 1.00 0.00 H new ATOM 0 HG13 ILE A 11 1.456 11.855 -3.492 1.00 0.00 H new ATOM 0 HG21 ILE A 11 2.597 10.130 -2.278 1.00 0.00 H new ATOM 0 HG22 ILE A 11 2.895 8.515 -2.966 1.00 0.00 H new ATOM 0 HG23 ILE A 11 3.868 9.905 -3.503 1.00 0.00 H new ATOM 0 HD11 ILE A 11 2.751 13.196 -5.114 1.00 0.00 H new ATOM 0 HD12 ILE A 11 3.791 11.961 -4.365 1.00 0.00 H new ATOM 0 HD13 ILE A 11 3.173 11.721 -6.017 1.00 0.00 H new ATOM 137 N LEU A 12 0.491 8.458 -7.084 1.00 0.00 N ATOM 138 CA LEU A 12 -0.558 8.552 -8.145 1.00 0.00 C ATOM 139 C LEU A 12 -1.329 7.220 -8.163 1.00 0.00 C ATOM 140 O LEU A 12 -1.973 6.853 -9.128 1.00 0.00 O ATOM 141 CB LEU A 12 0.103 8.792 -9.533 1.00 0.00 C ATOM 142 CG LEU A 12 1.041 7.602 -9.918 1.00 0.00 C ATOM 143 CD1 LEU A 12 1.238 7.591 -11.449 1.00 0.00 C ATOM 144 CD2 LEU A 12 2.444 7.738 -9.273 1.00 0.00 C ATOM 0 H LEU A 12 0.560 7.531 -6.664 1.00 0.00 H new ATOM 0 HA LEU A 12 -1.230 9.384 -7.936 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -0.670 8.911 -10.292 1.00 0.00 H new ATOM 0 HB3 LEU A 12 0.675 9.719 -9.512 1.00 0.00 H new ATOM 0 HG LEU A 12 0.570 6.686 -9.560 1.00 0.00 H new ATOM 0 HD11 LEU A 12 1.891 6.764 -11.726 1.00 0.00 H new ATOM 0 HD12 LEU A 12 0.272 7.470 -11.939 1.00 0.00 H new ATOM 0 HD13 LEU A 12 1.690 8.531 -11.764 1.00 0.00 H new ATOM 0 HD21 LEU A 12 3.063 6.890 -9.567 1.00 0.00 H new ATOM 0 HD22 LEU A 12 2.911 8.663 -9.610 1.00 0.00 H new ATOM 0 HD23 LEU A 12 2.345 7.756 -8.188 1.00 0.00 H new ATOM 156 N LYS A 13 -1.215 6.561 -7.045 1.00 0.00 N ATOM 157 CA LYS A 13 -1.852 5.239 -6.795 1.00 0.00 C ATOM 158 C LYS A 13 -2.942 5.446 -5.752 1.00 0.00 C ATOM 159 O LYS A 13 -2.750 6.199 -4.818 1.00 0.00 O ATOM 160 CB LYS A 13 -0.774 4.287 -6.273 1.00 0.00 C ATOM 161 CG LYS A 13 0.396 4.222 -7.283 1.00 0.00 C ATOM 162 CD LYS A 13 1.537 3.359 -6.703 1.00 0.00 C ATOM 163 CE LYS A 13 2.746 3.394 -7.659 1.00 0.00 C ATOM 164 NZ LYS A 13 3.266 4.787 -7.792 1.00 0.00 N ATOM 0 H LYS A 13 -0.675 6.907 -6.252 1.00 0.00 H new ATOM 0 HA LYS A 13 -2.291 4.816 -7.699 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -0.412 4.629 -5.303 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -1.194 3.292 -6.124 1.00 0.00 H new ATOM 0 HG2 LYS A 13 0.051 3.800 -8.227 1.00 0.00 H new ATOM 0 HG3 LYS A 13 0.760 5.227 -7.498 1.00 0.00 H new ATOM 0 HD2 LYS A 13 1.826 3.732 -5.721 1.00 0.00 H new ATOM 0 HD3 LYS A 13 1.197 2.332 -6.567 1.00 0.00 H new ATOM 0 HE2 LYS A 13 3.533 2.740 -7.284 1.00 0.00 H new ATOM 0 HE3 LYS A 13 2.455 3.013 -8.638 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 4.220 4.764 -8.207 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 2.634 5.336 -8.409 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 3.307 5.233 -6.853 1.00 0.00 H new ATOM 178 N LYS A 14 -4.053 4.780 -5.925 1.00 0.00 N ATOM 179 CA LYS A 14 -5.157 4.938 -4.944 1.00 0.00 C ATOM 180 C LYS A 14 -4.805 4.187 -3.660 1.00 0.00 C ATOM 181 O LYS A 14 -4.116 3.185 -3.676 1.00 0.00 O ATOM 182 CB LYS A 14 -6.471 4.354 -5.480 1.00 0.00 C ATOM 183 CG LYS A 14 -6.973 5.009 -6.800 1.00 0.00 C ATOM 184 CD LYS A 14 -6.059 4.667 -8.005 1.00 0.00 C ATOM 185 CE LYS A 14 -6.737 5.100 -9.312 1.00 0.00 C ATOM 186 NZ LYS A 14 -5.850 4.782 -10.466 1.00 0.00 N ATOM 0 H LYS A 14 -4.240 4.140 -6.697 1.00 0.00 H new ATOM 0 HA LYS A 14 -5.285 6.005 -4.759 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -6.338 3.285 -5.646 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -7.242 4.465 -4.717 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -7.988 4.672 -7.008 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -7.016 6.091 -6.674 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -5.098 5.171 -7.899 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -5.857 3.596 -8.027 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -7.693 4.589 -9.424 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -6.948 6.169 -9.287 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -6.312 5.076 -11.350 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -4.948 5.289 -10.361 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -5.670 3.758 -10.494 1.00 0.00 H new ATOM 200 N CYS A 15 -5.309 4.728 -2.587 1.00 0.00 N ATOM 201 CA CYS A 15 -5.080 4.143 -1.234 1.00 0.00 C ATOM 202 C CYS A 15 -6.383 4.085 -0.431 1.00 0.00 C ATOM 203 O CYS A 15 -7.074 5.077 -0.294 1.00 0.00 O ATOM 204 CB CYS A 15 -4.056 5.003 -0.505 1.00 0.00 C ATOM 205 SG CYS A 15 -4.457 6.747 -0.242 1.00 0.00 S ATOM 0 H CYS A 15 -5.884 5.571 -2.590 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.712 3.123 -1.340 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.871 4.551 0.469 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.120 4.954 -1.062 1.00 0.00 H new ATOM 210 N ARG A 16 -6.673 2.911 0.072 1.00 0.00 N ATOM 211 CA ARG A 16 -7.912 2.702 0.885 1.00 0.00 C ATOM 212 C ARG A 16 -7.557 3.222 2.283 1.00 0.00 C ATOM 213 O ARG A 16 -8.181 4.126 2.805 1.00 0.00 O ATOM 214 CB ARG A 16 -8.250 1.191 0.926 1.00 0.00 C ATOM 215 CG ARG A 16 -8.374 0.604 -0.504 1.00 0.00 C ATOM 216 CD ARG A 16 -9.531 1.273 -1.279 1.00 0.00 C ATOM 217 NE ARG A 16 -9.619 0.645 -2.634 1.00 0.00 N ATOM 218 CZ ARG A 16 -10.197 -0.516 -2.827 1.00 0.00 C ATOM 219 NH1 ARG A 16 -10.724 -1.175 -1.829 1.00 0.00 N ATOM 220 NH2 ARG A 16 -10.229 -0.989 -4.042 1.00 0.00 N ATOM 0 H ARG A 16 -6.097 2.078 -0.047 1.00 0.00 H new ATOM 0 HA ARG A 16 -8.782 3.216 0.476 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -7.474 0.657 1.475 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -9.184 1.039 1.466 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -7.438 0.750 -1.043 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -8.544 -0.471 -0.446 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -10.471 1.147 -0.741 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -9.357 2.345 -1.369 1.00 0.00 H new ATOM 0 HE ARG A 16 -9.217 1.135 -3.433 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -10.689 -0.787 -0.886 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -11.171 -2.077 -1.993 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -9.812 -0.458 -4.807 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -10.671 -1.889 -4.227 1.00 0.00 H new ATOM 234 N ARG A 17 -6.541 2.603 2.826 1.00 0.00 N ATOM 235 CA ARG A 17 -6.008 2.943 4.180 1.00 0.00 C ATOM 236 C ARG A 17 -4.593 3.509 3.995 1.00 0.00 C ATOM 237 O ARG A 17 -4.047 3.463 2.911 1.00 0.00 O ATOM 238 CB ARG A 17 -5.964 1.669 5.057 1.00 0.00 C ATOM 239 CG ARG A 17 -5.105 0.560 4.391 1.00 0.00 C ATOM 240 CD ARG A 17 -4.994 -0.650 5.329 1.00 0.00 C ATOM 241 NE ARG A 17 -4.267 -0.225 6.564 1.00 0.00 N ATOM 242 CZ ARG A 17 -3.967 -1.079 7.511 1.00 0.00 C ATOM 243 NH1 ARG A 17 -4.301 -2.338 7.401 1.00 0.00 N ATOM 244 NH2 ARG A 17 -3.329 -0.634 8.557 1.00 0.00 N ATOM 0 H ARG A 17 -6.039 1.844 2.366 1.00 0.00 H new ATOM 0 HA ARG A 17 -6.646 3.676 4.674 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -5.553 1.912 6.037 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -6.977 1.300 5.219 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -5.555 0.258 3.445 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -4.112 0.946 4.162 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -5.985 -1.025 5.583 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -4.462 -1.464 4.837 1.00 0.00 H new ATOM 0 HE ARG A 17 -3.998 0.753 6.672 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -4.800 -2.663 6.573 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -4.063 -2.996 8.144 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -3.079 0.353 8.620 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -3.080 -1.273 9.312 1.00 0.00 H new ATOM 258 N ASP A 18 -4.040 4.025 5.060 1.00 0.00 N ATOM 259 CA ASP A 18 -2.676 4.613 5.037 1.00 0.00 C ATOM 260 C ASP A 18 -1.604 3.697 4.435 1.00 0.00 C ATOM 261 O ASP A 18 -0.883 4.092 3.539 1.00 0.00 O ATOM 262 CB ASP A 18 -2.355 4.981 6.480 1.00 0.00 C ATOM 263 CG ASP A 18 -3.390 6.009 6.985 1.00 0.00 C ATOM 264 OD1 ASP A 18 -3.477 7.063 6.369 1.00 0.00 O ATOM 265 OD2 ASP A 18 -4.042 5.680 7.962 1.00 0.00 O ATOM 0 H ASP A 18 -4.495 4.062 5.972 1.00 0.00 H new ATOM 0 HA ASP A 18 -2.666 5.481 4.378 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -2.374 4.090 7.108 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -1.350 5.397 6.547 1.00 0.00 H new ATOM 270 N SER A 19 -1.541 2.496 4.945 1.00 0.00 N ATOM 271 CA SER A 19 -0.539 1.501 4.454 1.00 0.00 C ATOM 272 C SER A 19 -0.952 0.791 3.153 1.00 0.00 C ATOM 273 O SER A 19 -0.323 -0.159 2.729 1.00 0.00 O ATOM 274 CB SER A 19 -0.333 0.494 5.564 1.00 0.00 C ATOM 275 OG SER A 19 -1.601 -0.121 5.752 1.00 0.00 O ATOM 0 H SER A 19 -2.149 2.156 5.691 1.00 0.00 H new ATOM 0 HA SER A 19 0.381 2.030 4.206 1.00 0.00 H new ATOM 0 HB2 SER A 19 0.424 -0.241 5.293 1.00 0.00 H new ATOM 0 HB3 SER A 19 0.008 0.980 6.478 1.00 0.00 H new ATOM 0 HG SER A 19 -1.504 -0.896 6.344 1.00 0.00 H new ATOM 281 N ASP A 20 -2.004 1.290 2.564 1.00 0.00 N ATOM 282 CA ASP A 20 -2.532 0.707 1.283 1.00 0.00 C ATOM 283 C ASP A 20 -1.584 1.094 0.141 1.00 0.00 C ATOM 284 O ASP A 20 -1.621 0.528 -0.934 1.00 0.00 O ATOM 285 CB ASP A 20 -3.921 1.270 0.996 1.00 0.00 C ATOM 286 CG ASP A 20 -4.642 0.430 -0.075 1.00 0.00 C ATOM 287 OD1 ASP A 20 -4.461 0.734 -1.242 1.00 0.00 O ATOM 288 OD2 ASP A 20 -5.342 -0.478 0.343 1.00 0.00 O ATOM 0 H ASP A 20 -2.532 2.088 2.916 1.00 0.00 H new ATOM 0 HA ASP A 20 -2.596 -0.378 1.369 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -4.510 1.281 1.913 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -3.837 2.303 0.658 1.00 0.00 H new ATOM 293 N CYS A 21 -0.759 2.062 0.442 1.00 0.00 N ATOM 294 CA CYS A 21 0.236 2.575 -0.534 1.00 0.00 C ATOM 295 C CYS A 21 1.537 1.753 -0.412 1.00 0.00 C ATOM 296 O CYS A 21 1.837 1.291 0.674 1.00 0.00 O ATOM 297 CB CYS A 21 0.528 4.015 -0.220 1.00 0.00 C ATOM 298 SG CYS A 21 1.701 4.700 -1.403 1.00 0.00 S ATOM 0 H CYS A 21 -0.736 2.528 1.349 1.00 0.00 H new ATOM 0 HA CYS A 21 -0.157 2.489 -1.547 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -0.397 4.592 -0.242 1.00 0.00 H new ATOM 0 HB3 CYS A 21 0.932 4.098 0.789 1.00 0.00 H new ATOM 303 N PRO A 22 2.284 1.580 -1.486 1.00 0.00 N ATOM 304 CA PRO A 22 3.619 0.911 -1.420 1.00 0.00 C ATOM 305 C PRO A 22 4.599 1.755 -0.589 1.00 0.00 C ATOM 306 O PRO A 22 4.444 2.956 -0.483 1.00 0.00 O ATOM 307 CB PRO A 22 4.072 0.744 -2.871 1.00 0.00 C ATOM 308 CG PRO A 22 2.874 1.142 -3.755 1.00 0.00 C ATOM 309 CD PRO A 22 1.946 1.998 -2.885 1.00 0.00 C ATOM 0 HA PRO A 22 3.575 -0.059 -0.925 1.00 0.00 H new ATOM 0 HB2 PRO A 22 4.936 1.374 -3.082 1.00 0.00 H new ATOM 0 HB3 PRO A 22 4.373 -0.285 -3.067 1.00 0.00 H new ATOM 0 HG2 PRO A 22 3.208 1.700 -4.630 1.00 0.00 H new ATOM 0 HG3 PRO A 22 2.353 0.257 -4.121 1.00 0.00 H new ATOM 0 HD2 PRO A 22 2.123 3.063 -3.038 1.00 0.00 H new ATOM 0 HD3 PRO A 22 0.897 1.812 -3.116 1.00 0.00 H new ATOM 317 N GLY A 23 5.580 1.094 -0.029 1.00 0.00 N ATOM 318 CA GLY A 23 6.598 1.808 0.806 1.00 0.00 C ATOM 319 C GLY A 23 6.020 2.237 2.145 1.00 0.00 C ATOM 320 O GLY A 23 4.963 1.795 2.554 1.00 0.00 O ATOM 0 H GLY A 23 5.722 0.087 -0.113 1.00 0.00 H new ATOM 0 HA2 GLY A 23 7.456 1.156 0.971 1.00 0.00 H new ATOM 0 HA3 GLY A 23 6.961 2.684 0.268 1.00 0.00 H new ATOM 324 N ALA A 24 6.762 3.104 2.783 1.00 0.00 N ATOM 325 CA ALA A 24 6.353 3.641 4.112 1.00 0.00 C ATOM 326 C ALA A 24 5.287 4.736 3.923 1.00 0.00 C ATOM 327 O ALA A 24 5.027 5.510 4.824 1.00 0.00 O ATOM 328 CB ALA A 24 7.608 4.196 4.794 1.00 0.00 C ATOM 0 H ALA A 24 7.648 3.468 2.432 1.00 0.00 H new ATOM 0 HA ALA A 24 5.914 2.861 4.735 1.00 0.00 H new ATOM 0 HB1 ALA A 24 7.343 4.598 5.772 1.00 0.00 H new ATOM 0 HB2 ALA A 24 8.339 3.397 4.916 1.00 0.00 H new ATOM 0 HB3 ALA A 24 8.036 4.988 4.180 1.00 0.00 H new ATOM 334 N CYS A 25 4.707 4.759 2.746 1.00 0.00 N ATOM 335 CA CYS A 25 3.651 5.764 2.414 1.00 0.00 C ATOM 336 C CYS A 25 2.388 5.647 3.263 1.00 0.00 C ATOM 337 O CYS A 25 2.060 4.597 3.782 1.00 0.00 O ATOM 338 CB CYS A 25 3.225 5.617 0.964 1.00 0.00 C ATOM 339 SG CYS A 25 4.397 6.062 -0.338 1.00 0.00 S ATOM 0 H CYS A 25 4.926 4.111 1.989 1.00 0.00 H new ATOM 0 HA CYS A 25 4.111 6.731 2.616 1.00 0.00 H new ATOM 0 HB2 CYS A 25 2.938 4.577 0.808 1.00 0.00 H new ATOM 0 HB3 CYS A 25 2.328 6.220 0.821 1.00 0.00 H new ATOM 344 N ILE A 26 1.733 6.773 3.355 1.00 0.00 N ATOM 345 CA ILE A 26 0.470 6.907 4.125 1.00 0.00 C ATOM 346 C ILE A 26 -0.592 7.188 3.040 1.00 0.00 C ATOM 347 O ILE A 26 -0.272 7.224 1.863 1.00 0.00 O ATOM 348 CB ILE A 26 0.570 8.116 5.102 1.00 0.00 C ATOM 349 CG1 ILE A 26 2.014 8.647 5.314 1.00 0.00 C ATOM 350 CG2 ILE A 26 -0.026 7.762 6.444 1.00 0.00 C ATOM 351 CD1 ILE A 26 2.970 7.633 5.986 1.00 0.00 C ATOM 0 H ILE A 26 2.038 7.638 2.908 1.00 0.00 H new ATOM 0 HA ILE A 26 0.240 6.028 4.727 1.00 0.00 H new ATOM 0 HB ILE A 26 0.006 8.917 4.625 1.00 0.00 H new ATOM 0 HG12 ILE A 26 2.429 8.935 4.348 1.00 0.00 H new ATOM 0 HG13 ILE A 26 1.972 9.549 5.925 1.00 0.00 H new ATOM 0 HG21 ILE A 26 0.052 8.618 7.114 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -1.075 7.495 6.317 1.00 0.00 H new ATOM 0 HG23 ILE A 26 0.514 6.917 6.870 1.00 0.00 H new ATOM 0 HD11 ILE A 26 3.957 8.082 6.097 1.00 0.00 H new ATOM 0 HD12 ILE A 26 2.582 7.362 6.968 1.00 0.00 H new ATOM 0 HD13 ILE A 26 3.046 6.739 5.367 1.00 0.00 H new ATOM 363 N CYS A 27 -1.818 7.381 3.452 1.00 0.00 N ATOM 364 CA CYS A 27 -2.900 7.665 2.461 1.00 0.00 C ATOM 365 C CYS A 27 -3.374 9.100 2.640 1.00 0.00 C ATOM 366 O CYS A 27 -3.914 9.451 3.672 1.00 0.00 O ATOM 367 CB CYS A 27 -4.057 6.700 2.686 1.00 0.00 C ATOM 368 SG CYS A 27 -5.437 6.780 1.522 1.00 0.00 S ATOM 0 H CYS A 27 -2.117 7.355 4.427 1.00 0.00 H new ATOM 0 HA CYS A 27 -2.521 7.535 1.447 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -3.659 5.685 2.669 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -4.450 6.871 3.688 1.00 0.00 H new ATOM 373 N ARG A 28 -3.149 9.885 1.617 1.00 0.00 N ATOM 374 CA ARG A 28 -3.569 11.320 1.668 1.00 0.00 C ATOM 375 C ARG A 28 -5.098 11.449 1.736 1.00 0.00 C ATOM 376 O ARG A 28 -5.822 10.492 1.534 1.00 0.00 O ATOM 377 CB ARG A 28 -3.084 12.064 0.420 1.00 0.00 C ATOM 378 CG ARG A 28 -1.553 11.980 0.313 1.00 0.00 C ATOM 379 CD ARG A 28 -1.068 12.769 -0.923 1.00 0.00 C ATOM 380 NE ARG A 28 -1.464 14.206 -0.774 1.00 0.00 N ATOM 381 CZ ARG A 28 -0.864 15.006 0.074 1.00 0.00 C ATOM 382 NH1 ARG A 28 0.111 14.572 0.830 1.00 0.00 N ATOM 383 NH2 ARG A 28 -1.273 16.242 0.139 1.00 0.00 N ATOM 0 H ARG A 28 -2.694 9.596 0.751 1.00 0.00 H new ATOM 0 HA ARG A 28 -3.126 11.754 2.564 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -3.542 11.633 -0.470 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -3.396 13.107 0.466 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -1.094 12.383 1.216 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -1.242 10.938 0.235 1.00 0.00 H new ATOM 0 HD2 ARG A 28 0.014 12.686 -1.021 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -1.504 12.351 -1.831 1.00 0.00 H new ATOM 0 HE ARG A 28 -2.222 14.573 -1.349 1.00 0.00 H new ATOM 0 HH11 ARG A 28 0.414 13.600 0.764 1.00 0.00 H new ATOM 0 HH12 ARG A 28 0.569 15.205 1.485 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -2.037 16.559 -0.458 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -0.829 16.893 0.787 1.00 0.00 H new ATOM 397 N GLY A 29 -5.528 12.651 2.018 1.00 0.00 N ATOM 398 CA GLY A 29 -6.989 12.947 2.123 1.00 0.00 C ATOM 399 C GLY A 29 -7.681 12.899 0.754 1.00 0.00 C ATOM 400 O GLY A 29 -8.892 12.827 0.681 1.00 0.00 O ATOM 0 H GLY A 29 -4.919 13.453 2.183 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -7.458 12.227 2.793 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -7.129 13.933 2.567 1.00 0.00 H new ATOM 404 N ASN A 30 -6.887 12.939 -0.288 1.00 0.00 N ATOM 405 CA ASN A 30 -7.442 12.899 -1.679 1.00 0.00 C ATOM 406 C ASN A 30 -7.759 11.465 -2.143 1.00 0.00 C ATOM 407 O ASN A 30 -8.283 11.271 -3.223 1.00 0.00 O ATOM 408 CB ASN A 30 -6.414 13.565 -2.626 1.00 0.00 C ATOM 409 CG ASN A 30 -5.030 12.922 -2.471 1.00 0.00 C ATOM 410 OD1 ASN A 30 -4.867 11.724 -2.570 1.00 0.00 O ATOM 411 ND2 ASN A 30 -4.006 13.691 -2.226 1.00 0.00 N ATOM 0 H ASN A 30 -5.870 12.998 -0.235 1.00 0.00 H new ATOM 0 HA ASN A 30 -8.388 13.440 -1.697 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -6.750 13.470 -3.659 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -6.351 14.631 -2.408 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -3.077 13.284 -2.119 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -4.134 14.699 -2.141 1.00 0.00 H new ATOM 418 N GLY A 31 -7.429 10.505 -1.313 1.00 0.00 N ATOM 419 CA GLY A 31 -7.686 9.068 -1.645 1.00 0.00 C ATOM 420 C GLY A 31 -6.529 8.409 -2.404 1.00 0.00 C ATOM 421 O GLY A 31 -6.722 7.396 -3.048 1.00 0.00 O ATOM 0 H GLY A 31 -6.986 10.659 -0.407 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -7.869 8.516 -0.723 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -8.593 8.997 -2.245 1.00 0.00 H new ATOM 425 N TYR A 32 -5.365 9.003 -2.308 1.00 0.00 N ATOM 426 CA TYR A 32 -4.152 8.461 -2.999 1.00 0.00 C ATOM 427 C TYR A 32 -2.928 8.573 -2.095 1.00 0.00 C ATOM 428 O TYR A 32 -2.886 9.359 -1.171 1.00 0.00 O ATOM 429 CB TYR A 32 -3.801 9.241 -4.288 1.00 0.00 C ATOM 430 CG TYR A 32 -4.800 9.020 -5.431 1.00 0.00 C ATOM 431 CD1 TYR A 32 -6.089 9.510 -5.374 1.00 0.00 C ATOM 432 CD2 TYR A 32 -4.402 8.321 -6.554 1.00 0.00 C ATOM 433 CE1 TYR A 32 -6.958 9.301 -6.423 1.00 0.00 C ATOM 434 CE2 TYR A 32 -5.268 8.112 -7.603 1.00 0.00 C ATOM 435 CZ TYR A 32 -6.556 8.602 -7.542 1.00 0.00 C ATOM 436 OH TYR A 32 -7.435 8.401 -8.586 1.00 0.00 O ATOM 0 H TYR A 32 -5.201 9.855 -1.771 1.00 0.00 H new ATOM 0 HA TYR A 32 -4.393 7.426 -3.242 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -3.755 10.305 -4.057 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -2.807 8.944 -4.623 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -6.418 10.059 -4.504 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -3.396 7.933 -6.610 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -7.965 9.689 -6.368 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -4.939 7.564 -8.474 1.00 0.00 H new ATOM 0 HH TYR A 32 -6.936 8.347 -9.428 1.00 0.00 H new ATOM 446 N CYS A 33 -1.979 7.744 -2.434 1.00 0.00 N ATOM 447 CA CYS A 33 -0.663 7.649 -1.718 1.00 0.00 C ATOM 448 C CYS A 33 -0.047 9.007 -1.310 1.00 0.00 C ATOM 449 O CYS A 33 -0.305 10.014 -1.940 1.00 0.00 O ATOM 450 CB CYS A 33 0.355 6.943 -2.626 1.00 0.00 C ATOM 451 SG CYS A 33 0.410 5.160 -2.878 1.00 0.00 S ATOM 0 H CYS A 33 -2.063 7.095 -3.216 1.00 0.00 H new ATOM 0 HA CYS A 33 -0.874 7.099 -0.801 1.00 0.00 H new ATOM 0 HB2 CYS A 33 0.241 7.387 -3.615 1.00 0.00 H new ATOM 0 HB3 CYS A 33 1.341 7.230 -2.259 1.00 0.00 H new ATOM 456 N GLY A 34 0.750 8.976 -0.265 1.00 0.00 N ATOM 457 CA GLY A 34 1.425 10.218 0.238 1.00 0.00 C ATOM 458 C GLY A 34 1.216 10.485 1.728 1.00 0.00 C ATOM 459 O GLY A 34 1.101 9.565 2.512 1.00 0.00 O ATOM 0 H GLY A 34 0.964 8.132 0.267 1.00 0.00 H new ATOM 0 HA2 GLY A 34 2.494 10.142 0.040 1.00 0.00 H new ATOM 0 HA3 GLY A 34 1.056 11.073 -0.328 1.00 0.00 H new TER 463 GLY A 34