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 H2 : A 1 SER N : A 34 GLY C :(NH2R) USER MOD Single : A 1 SER N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 SER OG : rot 33:sc= 0.332 USER MOD Single : A 3 SER OG : rot 180:sc= -0.0561 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 140:sc= -2.1! (180deg=-4.84!) USER MOD Single : A 19 SER OG : rot -170:sc= -0.101 USER MOD Single : A 30 ASN :FLIP amide:sc= -5.66! C(o=-8.5!,f=-5.7!) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 3.207 11.020 1.547 1.00 0.00 N ATOM 2 CA SER A 1 4.622 10.995 2.039 1.00 0.00 C ATOM 3 C SER A 1 4.803 11.760 3.366 1.00 0.00 C ATOM 4 O SER A 1 4.459 12.921 3.480 1.00 0.00 O ATOM 5 CB SER A 1 5.534 11.615 0.952 1.00 0.00 C ATOM 6 OG SER A 1 5.049 12.938 0.769 1.00 0.00 O ATOM 0 H3 SER A 1 3.141 10.492 0.653 1.00 0.00 H new ATOM 0 HA SER A 1 4.893 9.957 2.232 1.00 0.00 H new ATOM 0 HB2 SER A 1 6.577 11.618 1.268 1.00 0.00 H new ATOM 0 HB3 SER A 1 5.484 11.045 0.024 1.00 0.00 H new ATOM 0 HG SER A 1 4.706 13.281 1.620 1.00 0.00 H new ATOM 12 N GLY A 2 5.344 11.053 4.324 1.00 0.00 N ATOM 13 CA GLY A 2 5.611 11.611 5.686 1.00 0.00 C ATOM 14 C GLY A 2 4.376 11.997 6.513 1.00 0.00 C ATOM 15 O GLY A 2 3.974 13.145 6.507 1.00 0.00 O ATOM 0 H GLY A 2 5.622 10.078 4.215 1.00 0.00 H new ATOM 0 HA2 GLY A 2 6.186 10.877 6.251 1.00 0.00 H new ATOM 0 HA3 GLY A 2 6.241 12.494 5.577 1.00 0.00 H new ATOM 19 N SER A 3 3.809 11.031 7.197 1.00 0.00 N ATOM 20 CA SER A 3 2.603 11.296 8.046 1.00 0.00 C ATOM 21 C SER A 3 2.591 10.296 9.228 1.00 0.00 C ATOM 22 O SER A 3 3.569 10.181 9.940 1.00 0.00 O ATOM 23 CB SER A 3 1.345 11.145 7.153 1.00 0.00 C ATOM 24 OG SER A 3 0.272 11.618 7.958 1.00 0.00 O ATOM 0 H SER A 3 4.132 10.064 7.203 1.00 0.00 H new ATOM 0 HA SER A 3 2.619 12.304 8.461 1.00 0.00 H new ATOM 0 HB2 SER A 3 1.438 11.727 6.236 1.00 0.00 H new ATOM 0 HB3 SER A 3 1.191 10.107 6.858 1.00 0.00 H new ATOM 0 HG SER A 3 -0.567 11.555 7.455 1.00 0.00 H new ATOM 30 N ASP A 4 1.489 9.605 9.398 1.00 0.00 N ATOM 31 CA ASP A 4 1.320 8.599 10.495 1.00 0.00 C ATOM 32 C ASP A 4 2.234 7.369 10.334 1.00 0.00 C ATOM 33 O ASP A 4 2.334 6.561 11.237 1.00 0.00 O ATOM 34 CB ASP A 4 -0.159 8.164 10.507 1.00 0.00 C ATOM 35 CG ASP A 4 -0.538 7.580 9.128 1.00 0.00 C ATOM 36 OD1 ASP A 4 -0.875 8.378 8.269 1.00 0.00 O ATOM 37 OD2 ASP A 4 -0.466 6.367 9.012 1.00 0.00 O ATOM 0 H ASP A 4 0.670 9.702 8.798 1.00 0.00 H new ATOM 0 HA ASP A 4 1.608 9.064 11.438 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -0.323 7.420 11.286 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -0.797 9.016 10.740 1.00 0.00 H new ATOM 42 N GLY A 5 2.866 7.276 9.192 1.00 0.00 N ATOM 43 CA GLY A 5 3.785 6.142 8.885 1.00 0.00 C ATOM 44 C GLY A 5 5.190 6.686 8.620 1.00 0.00 C ATOM 45 O GLY A 5 5.783 7.290 9.494 1.00 0.00 O ATOM 0 H GLY A 5 2.779 7.959 8.440 1.00 0.00 H new ATOM 0 HA2 GLY A 5 3.806 5.440 9.719 1.00 0.00 H new ATOM 0 HA3 GLY A 5 3.425 5.593 8.015 1.00 0.00 H new ATOM 49 N GLY A 6 5.673 6.455 7.425 1.00 0.00 N ATOM 50 CA GLY A 6 7.031 6.927 7.027 1.00 0.00 C ATOM 51 C GLY A 6 6.934 7.849 5.812 1.00 0.00 C ATOM 52 O GLY A 6 5.941 8.517 5.606 1.00 0.00 O ATOM 0 H GLY A 6 5.171 5.949 6.695 1.00 0.00 H new ATOM 0 HA2 GLY A 6 7.498 7.456 7.858 1.00 0.00 H new ATOM 0 HA3 GLY A 6 7.667 6.073 6.795 1.00 0.00 H new ATOM 56 N VAL A 7 7.992 7.835 5.046 1.00 0.00 N ATOM 57 CA VAL A 7 8.089 8.674 3.809 1.00 0.00 C ATOM 58 C VAL A 7 7.544 7.884 2.609 1.00 0.00 C ATOM 59 O VAL A 7 7.381 6.680 2.682 1.00 0.00 O ATOM 60 CB VAL A 7 9.590 9.055 3.612 1.00 0.00 C ATOM 61 CG1 VAL A 7 9.791 9.960 2.370 1.00 0.00 C ATOM 62 CG2 VAL A 7 10.097 9.815 4.859 1.00 0.00 C ATOM 0 H VAL A 7 8.816 7.263 5.229 1.00 0.00 H new ATOM 0 HA VAL A 7 7.495 9.584 3.898 1.00 0.00 H new ATOM 0 HB VAL A 7 10.150 8.131 3.466 1.00 0.00 H new ATOM 0 HG11 VAL A 7 10.848 10.205 2.265 1.00 0.00 H new ATOM 0 HG12 VAL A 7 9.450 9.435 1.478 1.00 0.00 H new ATOM 0 HG13 VAL A 7 9.217 10.878 2.492 1.00 0.00 H new ATOM 0 HG21 VAL A 7 11.145 10.081 4.722 1.00 0.00 H new ATOM 0 HG22 VAL A 7 9.508 10.721 4.997 1.00 0.00 H new ATOM 0 HG23 VAL A 7 9.996 9.179 5.739 1.00 0.00 H new ATOM 72 N CYS A 8 7.275 8.595 1.541 1.00 0.00 N ATOM 73 CA CYS A 8 6.739 7.953 0.302 1.00 0.00 C ATOM 74 C CYS A 8 7.282 8.676 -0.946 1.00 0.00 C ATOM 75 O CYS A 8 7.536 9.864 -0.890 1.00 0.00 O ATOM 76 CB CYS A 8 5.222 8.048 0.322 1.00 0.00 C ATOM 77 SG CYS A 8 4.289 7.099 -0.897 1.00 0.00 S ATOM 0 H CYS A 8 7.406 9.604 1.475 1.00 0.00 H new ATOM 0 HA CYS A 8 7.051 6.909 0.267 1.00 0.00 H new ATOM 0 HB2 CYS A 8 4.883 7.742 1.312 1.00 0.00 H new ATOM 0 HB3 CYS A 8 4.953 9.098 0.203 1.00 0.00 H new ATOM 82 N PRO A 9 7.450 7.960 -2.037 1.00 0.00 N ATOM 83 CA PRO A 9 7.542 8.578 -3.391 1.00 0.00 C ATOM 84 C PRO A 9 6.142 9.072 -3.792 1.00 0.00 C ATOM 85 O PRO A 9 5.167 8.374 -3.596 1.00 0.00 O ATOM 86 CB PRO A 9 8.069 7.482 -4.312 1.00 0.00 C ATOM 87 CG PRO A 9 7.955 6.152 -3.541 1.00 0.00 C ATOM 88 CD PRO A 9 7.577 6.472 -2.083 1.00 0.00 C ATOM 0 HA PRO A 9 8.208 9.440 -3.437 1.00 0.00 H new ATOM 0 HB2 PRO A 9 7.491 7.443 -5.235 1.00 0.00 H new ATOM 0 HB3 PRO A 9 9.104 7.678 -4.592 1.00 0.00 H new ATOM 0 HG2 PRO A 9 7.200 5.511 -3.998 1.00 0.00 H new ATOM 0 HG3 PRO A 9 8.899 5.609 -3.578 1.00 0.00 H new ATOM 0 HD2 PRO A 9 6.642 5.987 -1.801 1.00 0.00 H new ATOM 0 HD3 PRO A 9 8.341 6.119 -1.390 1.00 0.00 H new ATOM 96 N LYS A 10 6.090 10.260 -4.341 1.00 0.00 N ATOM 97 CA LYS A 10 4.782 10.847 -4.774 1.00 0.00 C ATOM 98 C LYS A 10 4.280 10.127 -6.037 1.00 0.00 C ATOM 99 O LYS A 10 4.603 10.501 -7.149 1.00 0.00 O ATOM 100 CB LYS A 10 4.987 12.354 -5.049 1.00 0.00 C ATOM 101 CG LYS A 10 5.424 13.065 -3.742 1.00 0.00 C ATOM 102 CD LYS A 10 5.580 14.589 -3.967 1.00 0.00 C ATOM 103 CE LYS A 10 6.729 14.889 -4.951 1.00 0.00 C ATOM 104 NZ LYS A 10 6.881 16.363 -5.111 1.00 0.00 N ATOM 0 H LYS A 10 6.902 10.853 -4.509 1.00 0.00 H new ATOM 0 HA LYS A 10 4.033 10.720 -3.992 1.00 0.00 H new ATOM 0 HB2 LYS A 10 5.743 12.494 -5.822 1.00 0.00 H new ATOM 0 HB3 LYS A 10 4.063 12.795 -5.424 1.00 0.00 H new ATOM 0 HG2 LYS A 10 4.687 12.882 -2.960 1.00 0.00 H new ATOM 0 HG3 LYS A 10 6.368 12.646 -3.394 1.00 0.00 H new ATOM 0 HD2 LYS A 10 4.648 15.000 -4.355 1.00 0.00 H new ATOM 0 HD3 LYS A 10 5.774 15.083 -3.015 1.00 0.00 H new ATOM 0 HE2 LYS A 10 7.659 14.456 -4.582 1.00 0.00 H new ATOM 0 HE3 LYS A 10 6.523 14.428 -5.917 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 7.656 16.562 -5.775 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 5.996 16.765 -5.481 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 7.097 16.792 -4.188 1.00 0.00 H new ATOM 118 N ILE A 11 3.498 9.102 -5.805 1.00 0.00 N ATOM 119 CA ILE A 11 2.916 8.281 -6.912 1.00 0.00 C ATOM 120 C ILE A 11 1.385 8.424 -6.892 1.00 0.00 C ATOM 121 O ILE A 11 0.795 8.643 -5.851 1.00 0.00 O ATOM 122 CB ILE A 11 3.342 6.802 -6.697 1.00 0.00 C ATOM 123 CG1 ILE A 11 4.900 6.719 -6.675 1.00 0.00 C ATOM 124 CG2 ILE A 11 2.798 5.946 -7.866 1.00 0.00 C ATOM 125 CD1 ILE A 11 5.376 5.301 -6.299 1.00 0.00 C ATOM 0 H ILE A 11 3.232 8.792 -4.870 1.00 0.00 H new ATOM 0 HA ILE A 11 3.278 8.619 -7.883 1.00 0.00 H new ATOM 0 HB ILE A 11 2.942 6.431 -5.753 1.00 0.00 H new ATOM 0 HG12 ILE A 11 5.295 6.991 -7.654 1.00 0.00 H new ATOM 0 HG13 ILE A 11 5.295 7.440 -5.960 1.00 0.00 H new ATOM 0 HG21 ILE A 11 3.092 4.906 -7.723 1.00 0.00 H new ATOM 0 HG22 ILE A 11 1.710 6.015 -7.892 1.00 0.00 H new ATOM 0 HG23 ILE A 11 3.208 6.313 -8.807 1.00 0.00 H new ATOM 0 HD11 ILE A 11 6.466 5.273 -6.292 1.00 0.00 H new ATOM 0 HD12 ILE A 11 5.000 5.041 -5.310 1.00 0.00 H new ATOM 0 HD13 ILE A 11 5.000 4.585 -7.030 1.00 0.00 H new ATOM 137 N LEU A 12 0.799 8.291 -8.056 1.00 0.00 N ATOM 138 CA LEU A 12 -0.688 8.405 -8.197 1.00 0.00 C ATOM 139 C LEU A 12 -1.380 7.052 -7.941 1.00 0.00 C ATOM 140 O LEU A 12 -2.332 6.693 -8.607 1.00 0.00 O ATOM 141 CB LEU A 12 -0.998 8.916 -9.629 1.00 0.00 C ATOM 142 CG LEU A 12 -0.330 10.298 -9.893 1.00 0.00 C ATOM 143 CD1 LEU A 12 -0.588 10.707 -11.358 1.00 0.00 C ATOM 144 CD2 LEU A 12 -0.924 11.384 -8.964 1.00 0.00 C ATOM 0 H LEU A 12 1.295 8.105 -8.928 1.00 0.00 H new ATOM 0 HA LEU A 12 -1.073 9.105 -7.455 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -0.642 8.191 -10.361 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -2.077 9.000 -9.762 1.00 0.00 H new ATOM 0 HG LEU A 12 0.739 10.211 -9.697 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -0.124 11.674 -11.553 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -0.161 9.958 -12.025 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -1.662 10.778 -11.532 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -0.442 12.340 -9.167 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -1.995 11.472 -9.146 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -0.754 11.106 -7.924 1.00 0.00 H new ATOM 156 N LYS A 13 -0.870 6.343 -6.964 1.00 0.00 N ATOM 157 CA LYS A 13 -1.436 5.009 -6.592 1.00 0.00 C ATOM 158 C LYS A 13 -2.524 5.233 -5.545 1.00 0.00 C ATOM 159 O LYS A 13 -2.270 5.840 -4.522 1.00 0.00 O ATOM 160 CB LYS A 13 -0.319 4.114 -6.005 1.00 0.00 C ATOM 161 CG LYS A 13 0.557 3.489 -7.119 1.00 0.00 C ATOM 162 CD LYS A 13 0.034 2.085 -7.540 1.00 0.00 C ATOM 163 CE LYS A 13 -1.389 2.139 -8.127 1.00 0.00 C ATOM 164 NZ LYS A 13 -1.793 0.782 -8.587 1.00 0.00 N ATOM 0 H LYS A 13 -0.073 6.637 -6.400 1.00 0.00 H new ATOM 0 HA LYS A 13 -1.853 4.515 -7.470 1.00 0.00 H new ATOM 0 HB2 LYS A 13 0.308 4.705 -5.337 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -0.765 3.321 -5.405 1.00 0.00 H new ATOM 0 HG2 LYS A 13 0.568 4.149 -7.987 1.00 0.00 H new ATOM 0 HG3 LYS A 13 1.586 3.405 -6.769 1.00 0.00 H new ATOM 0 HD2 LYS A 13 0.712 1.654 -8.277 1.00 0.00 H new ATOM 0 HD3 LYS A 13 0.042 1.423 -6.674 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -2.090 2.502 -7.375 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -1.423 2.841 -8.960 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -2.754 0.821 -8.983 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -1.131 0.452 -9.318 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -1.777 0.124 -7.782 1.00 0.00 H new ATOM 178 N LYS A 14 -3.703 4.740 -5.827 1.00 0.00 N ATOM 179 CA LYS A 14 -4.832 4.908 -4.868 1.00 0.00 C ATOM 180 C LYS A 14 -4.559 4.177 -3.554 1.00 0.00 C ATOM 181 O LYS A 14 -3.845 3.193 -3.508 1.00 0.00 O ATOM 182 CB LYS A 14 -6.124 4.349 -5.463 1.00 0.00 C ATOM 183 CG LYS A 14 -6.499 5.128 -6.742 1.00 0.00 C ATOM 184 CD LYS A 14 -7.833 4.635 -7.367 1.00 0.00 C ATOM 185 CE LYS A 14 -7.722 3.209 -7.959 1.00 0.00 C ATOM 186 NZ LYS A 14 -7.603 2.182 -6.885 1.00 0.00 N ATOM 0 H LYS A 14 -3.931 4.229 -6.680 1.00 0.00 H new ATOM 0 HA LYS A 14 -4.933 5.976 -4.675 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -5.999 3.291 -5.695 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -6.931 4.422 -4.734 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -6.582 6.189 -6.507 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -5.698 5.025 -7.474 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -8.613 4.649 -6.606 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -8.140 5.327 -8.151 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -8.599 2.998 -8.571 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -6.854 3.153 -8.616 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -8.168 1.347 -7.139 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -6.606 1.906 -6.778 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -7.951 2.576 -5.988 1.00 0.00 H new ATOM 200 N CYS A 15 -5.157 4.713 -2.526 1.00 0.00 N ATOM 201 CA CYS A 15 -5.009 4.139 -1.155 1.00 0.00 C ATOM 202 C CYS A 15 -6.288 4.287 -0.322 1.00 0.00 C ATOM 203 O CYS A 15 -6.815 5.373 -0.177 1.00 0.00 O ATOM 204 CB CYS A 15 -3.857 4.852 -0.470 1.00 0.00 C ATOM 205 SG CYS A 15 -3.988 6.650 -0.344 1.00 0.00 S ATOM 0 H CYS A 15 -5.753 5.539 -2.578 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.813 3.070 -1.241 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.753 4.445 0.536 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.939 4.613 -1.007 1.00 0.00 H new ATOM 210 N ARG A 16 -6.746 3.174 0.195 1.00 0.00 N ATOM 211 CA ARG A 16 -7.974 3.147 1.037 1.00 0.00 C ATOM 212 C ARG A 16 -7.588 3.734 2.405 1.00 0.00 C ATOM 213 O ARG A 16 -8.242 4.613 2.932 1.00 0.00 O ATOM 214 CB ARG A 16 -8.429 1.679 1.165 1.00 0.00 C ATOM 215 CG ARG A 16 -9.877 1.600 1.676 1.00 0.00 C ATOM 216 CD ARG A 16 -10.830 2.095 0.574 1.00 0.00 C ATOM 217 NE ARG A 16 -10.737 1.163 -0.593 1.00 0.00 N ATOM 218 CZ ARG A 16 -11.296 1.447 -1.744 1.00 0.00 C ATOM 219 NH1 ARG A 16 -11.958 2.562 -1.904 1.00 0.00 N ATOM 220 NH2 ARG A 16 -11.170 0.585 -2.715 1.00 0.00 N ATOM 0 H ARG A 16 -6.307 2.263 0.063 1.00 0.00 H new ATOM 0 HA ARG A 16 -8.793 3.726 0.610 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -8.352 1.184 0.197 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -7.768 1.147 1.848 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -10.122 0.575 1.952 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -9.992 2.208 2.573 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -11.853 2.132 0.948 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -10.564 3.108 0.271 1.00 0.00 H new ATOM 0 HE ARG A 16 -10.227 0.286 -0.490 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -12.043 3.220 -1.129 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -12.390 2.774 -2.803 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -10.649 -0.279 -2.566 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -11.593 0.775 -3.624 1.00 0.00 H new ATOM 234 N ARG A 17 -6.509 3.193 2.912 1.00 0.00 N ATOM 235 CA ARG A 17 -5.925 3.591 4.229 1.00 0.00 C ATOM 236 C ARG A 17 -4.438 3.917 4.012 1.00 0.00 C ATOM 237 O ARG A 17 -3.920 3.718 2.931 1.00 0.00 O ATOM 238 CB ARG A 17 -6.072 2.421 5.230 1.00 0.00 C ATOM 239 CG ARG A 17 -5.373 1.151 4.684 1.00 0.00 C ATOM 240 CD ARG A 17 -5.439 0.029 5.724 1.00 0.00 C ATOM 241 NE ARG A 17 -4.723 -1.153 5.155 1.00 0.00 N ATOM 242 CZ ARG A 17 -4.403 -2.186 5.894 1.00 0.00 C ATOM 243 NH1 ARG A 17 -4.706 -2.215 7.165 1.00 0.00 N ATOM 244 NH2 ARG A 17 -3.776 -3.176 5.323 1.00 0.00 N ATOM 0 H ARG A 17 -5.985 2.455 2.441 1.00 0.00 H new ATOM 0 HA ARG A 17 -6.442 4.462 4.632 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -5.637 2.699 6.190 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -7.128 2.215 5.406 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -5.854 0.830 3.760 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -4.334 1.373 4.442 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -4.975 0.345 6.659 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -6.475 -0.223 5.951 1.00 0.00 H new ATOM 0 HE ARG A 17 -4.477 -1.155 4.165 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -5.196 -1.428 7.590 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -4.452 -3.024 7.731 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -3.549 -3.131 4.330 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -3.512 -3.996 5.870 1.00 0.00 H new ATOM 258 N ASP A 18 -3.794 4.404 5.041 1.00 0.00 N ATOM 259 CA ASP A 18 -2.356 4.760 4.966 1.00 0.00 C ATOM 260 C ASP A 18 -1.471 3.637 4.407 1.00 0.00 C ATOM 261 O ASP A 18 -0.752 3.826 3.444 1.00 0.00 O ATOM 262 CB ASP A 18 -1.926 5.150 6.383 1.00 0.00 C ATOM 263 CG ASP A 18 -2.713 6.383 6.871 1.00 0.00 C ATOM 264 OD1 ASP A 18 -2.671 7.385 6.175 1.00 0.00 O ATOM 265 OD2 ASP A 18 -3.315 6.256 7.925 1.00 0.00 O ATOM 0 H ASP A 18 -4.222 4.572 5.952 1.00 0.00 H new ATOM 0 HA ASP A 18 -2.227 5.583 4.263 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -2.093 4.314 7.062 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -0.858 5.365 6.398 1.00 0.00 H new ATOM 270 N SER A 19 -1.564 2.497 5.036 1.00 0.00 N ATOM 271 CA SER A 19 -0.762 1.310 4.613 1.00 0.00 C ATOM 272 C SER A 19 -1.229 0.661 3.299 1.00 0.00 C ATOM 273 O SER A 19 -0.680 -0.336 2.871 1.00 0.00 O ATOM 274 CB SER A 19 -0.821 0.308 5.751 1.00 0.00 C ATOM 275 OG SER A 19 -2.194 -0.040 5.876 1.00 0.00 O ATOM 0 H SER A 19 -2.172 2.334 5.839 1.00 0.00 H new ATOM 0 HA SER A 19 0.255 1.643 4.406 1.00 0.00 H new ATOM 0 HB2 SER A 19 -0.211 -0.569 5.534 1.00 0.00 H new ATOM 0 HB3 SER A 19 -0.439 0.741 6.676 1.00 0.00 H new ATOM 0 HG SER A 19 -2.326 -0.563 6.694 1.00 0.00 H new ATOM 281 N ASP A 20 -2.229 1.254 2.702 1.00 0.00 N ATOM 282 CA ASP A 20 -2.783 0.724 1.411 1.00 0.00 C ATOM 283 C ASP A 20 -1.820 1.115 0.278 1.00 0.00 C ATOM 284 O ASP A 20 -1.883 0.588 -0.816 1.00 0.00 O ATOM 285 CB ASP A 20 -4.160 1.339 1.163 1.00 0.00 C ATOM 286 CG ASP A 20 -4.952 0.521 0.125 1.00 0.00 C ATOM 287 OD1 ASP A 20 -4.671 0.683 -1.052 1.00 0.00 O ATOM 288 OD2 ASP A 20 -5.804 -0.226 0.575 1.00 0.00 O ATOM 0 H ASP A 20 -2.693 2.091 3.054 1.00 0.00 H new ATOM 0 HA ASP A 20 -2.884 -0.360 1.453 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -4.717 1.382 2.099 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -4.046 2.365 0.813 1.00 0.00 H new ATOM 293 N CYS A 21 -0.953 2.039 0.602 1.00 0.00 N ATOM 294 CA CYS A 21 0.059 2.543 -0.366 1.00 0.00 C ATOM 295 C CYS A 21 1.312 1.644 -0.255 1.00 0.00 C ATOM 296 O CYS A 21 1.598 1.173 0.830 1.00 0.00 O ATOM 297 CB CYS A 21 0.433 3.953 -0.007 1.00 0.00 C ATOM 298 SG CYS A 21 1.664 4.604 -1.152 1.00 0.00 S ATOM 0 H CYS A 21 -0.906 2.475 1.523 1.00 0.00 H new ATOM 0 HA CYS A 21 -0.341 2.523 -1.380 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -0.455 4.585 -0.024 1.00 0.00 H new ATOM 0 HB3 CYS A 21 0.825 3.982 1.010 1.00 0.00 H new ATOM 303 N PRO A 22 2.033 1.417 -1.336 1.00 0.00 N ATOM 304 CA PRO A 22 3.289 0.602 -1.293 1.00 0.00 C ATOM 305 C PRO A 22 4.387 1.374 -0.542 1.00 0.00 C ATOM 306 O PRO A 22 4.265 2.566 -0.352 1.00 0.00 O ATOM 307 CB PRO A 22 3.655 0.332 -2.755 1.00 0.00 C ATOM 308 CG PRO A 22 2.554 0.974 -3.627 1.00 0.00 C ATOM 309 CD PRO A 22 1.736 1.908 -2.721 1.00 0.00 C ATOM 0 HA PRO A 22 3.165 -0.339 -0.757 1.00 0.00 H new ATOM 0 HB2 PRO A 22 4.630 0.757 -2.992 1.00 0.00 H new ATOM 0 HB3 PRO A 22 3.720 -0.740 -2.944 1.00 0.00 H new ATOM 0 HG2 PRO A 22 2.995 1.531 -4.454 1.00 0.00 H new ATOM 0 HG3 PRO A 22 1.915 0.207 -4.064 1.00 0.00 H new ATOM 0 HD2 PRO A 22 2.033 2.949 -2.848 1.00 0.00 H new ATOM 0 HD3 PRO A 22 0.671 1.851 -2.946 1.00 0.00 H new ATOM 317 N GLY A 23 5.425 0.685 -0.132 1.00 0.00 N ATOM 318 CA GLY A 23 6.538 1.367 0.608 1.00 0.00 C ATOM 319 C GLY A 23 6.168 1.724 2.043 1.00 0.00 C ATOM 320 O GLY A 23 5.260 1.159 2.621 1.00 0.00 O ATOM 0 H GLY A 23 5.551 -0.317 -0.276 1.00 0.00 H new ATOM 0 HA2 GLY A 23 7.414 0.718 0.615 1.00 0.00 H new ATOM 0 HA3 GLY A 23 6.819 2.275 0.074 1.00 0.00 H new ATOM 324 N ALA A 24 6.907 2.673 2.560 1.00 0.00 N ATOM 325 CA ALA A 24 6.689 3.159 3.958 1.00 0.00 C ATOM 326 C ALA A 24 5.654 4.297 3.920 1.00 0.00 C ATOM 327 O ALA A 24 5.544 5.103 4.823 1.00 0.00 O ATOM 328 CB ALA A 24 8.038 3.645 4.491 1.00 0.00 C ATOM 0 H ALA A 24 7.666 3.140 2.064 1.00 0.00 H new ATOM 0 HA ALA A 24 6.309 2.374 4.612 1.00 0.00 H new ATOM 0 HB1 ALA A 24 7.917 4.008 5.512 1.00 0.00 H new ATOM 0 HB2 ALA A 24 8.751 2.821 4.481 1.00 0.00 H new ATOM 0 HB3 ALA A 24 8.409 4.453 3.860 1.00 0.00 H new ATOM 334 N CYS A 25 4.925 4.296 2.834 1.00 0.00 N ATOM 335 CA CYS A 25 3.858 5.300 2.569 1.00 0.00 C ATOM 336 C CYS A 25 2.652 5.252 3.512 1.00 0.00 C ATOM 337 O CYS A 25 2.460 4.338 4.289 1.00 0.00 O ATOM 338 CB CYS A 25 3.372 5.092 1.149 1.00 0.00 C ATOM 339 SG CYS A 25 4.595 5.242 -0.176 1.00 0.00 S ATOM 0 H CYS A 25 5.034 3.608 2.089 1.00 0.00 H new ATOM 0 HA CYS A 25 4.312 6.277 2.735 1.00 0.00 H new ATOM 0 HB2 CYS A 25 2.927 4.099 1.087 1.00 0.00 H new ATOM 0 HB3 CYS A 25 2.576 5.811 0.956 1.00 0.00 H new ATOM 344 N ILE A 26 1.887 6.299 3.361 1.00 0.00 N ATOM 345 CA ILE A 26 0.632 6.526 4.131 1.00 0.00 C ATOM 346 C ILE A 26 -0.405 6.883 3.058 1.00 0.00 C ATOM 347 O ILE A 26 -0.213 6.569 1.898 1.00 0.00 O ATOM 348 CB ILE A 26 0.819 7.701 5.144 1.00 0.00 C ATOM 349 CG1 ILE A 26 1.513 8.935 4.480 1.00 0.00 C ATOM 350 CG2 ILE A 26 1.589 7.186 6.375 1.00 0.00 C ATOM 351 CD1 ILE A 26 3.050 8.849 4.528 1.00 0.00 C ATOM 0 H ILE A 26 2.096 7.045 2.698 1.00 0.00 H new ATOM 0 HA ILE A 26 0.334 5.660 4.722 1.00 0.00 H new ATOM 0 HB ILE A 26 -0.160 8.054 5.469 1.00 0.00 H new ATOM 0 HG12 ILE A 26 1.190 9.014 3.442 1.00 0.00 H new ATOM 0 HG13 ILE A 26 1.188 9.845 4.985 1.00 0.00 H new ATOM 0 HG21 ILE A 26 1.724 8.000 7.087 1.00 0.00 H new ATOM 0 HG22 ILE A 26 1.025 6.381 6.847 1.00 0.00 H new ATOM 0 HG23 ILE A 26 2.564 6.811 6.064 1.00 0.00 H new ATOM 0 HD11 ILE A 26 3.479 9.731 4.053 1.00 0.00 H new ATOM 0 HD12 ILE A 26 3.379 8.799 5.566 1.00 0.00 H new ATOM 0 HD13 ILE A 26 3.381 7.955 3.999 1.00 0.00 H new ATOM 363 N CYS A 27 -1.474 7.515 3.461 1.00 0.00 N ATOM 364 CA CYS A 27 -2.531 7.898 2.479 1.00 0.00 C ATOM 365 C CYS A 27 -3.113 9.285 2.716 1.00 0.00 C ATOM 366 O CYS A 27 -3.523 9.617 3.812 1.00 0.00 O ATOM 367 CB CYS A 27 -3.631 6.857 2.557 1.00 0.00 C ATOM 368 SG CYS A 27 -4.990 6.984 1.375 1.00 0.00 S ATOM 0 H CYS A 27 -1.662 7.783 4.427 1.00 0.00 H new ATOM 0 HA CYS A 27 -2.074 7.935 1.490 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -3.173 5.875 2.438 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -4.055 6.891 3.561 1.00 0.00 H new ATOM 373 N ARG A 28 -3.124 10.048 1.652 1.00 0.00 N ATOM 374 CA ARG A 28 -3.671 11.443 1.715 1.00 0.00 C ATOM 375 C ARG A 28 -5.199 11.414 1.608 1.00 0.00 C ATOM 376 O ARG A 28 -5.795 10.395 1.318 1.00 0.00 O ATOM 377 CB ARG A 28 -3.113 12.279 0.563 1.00 0.00 C ATOM 378 CG ARG A 28 -1.584 12.381 0.670 1.00 0.00 C ATOM 379 CD ARG A 28 -1.037 13.170 -0.531 1.00 0.00 C ATOM 380 NE ARG A 28 -1.346 12.389 -1.767 1.00 0.00 N ATOM 381 CZ ARG A 28 -1.001 12.809 -2.958 1.00 0.00 C ATOM 382 NH1 ARG A 28 -0.371 13.944 -3.109 1.00 0.00 N ATOM 383 NH2 ARG A 28 -1.306 12.056 -3.979 1.00 0.00 N ATOM 0 H ARG A 28 -2.776 9.765 0.736 1.00 0.00 H new ATOM 0 HA ARG A 28 -3.377 11.885 2.667 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -3.388 11.827 -0.390 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -3.553 13.276 0.582 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -1.306 12.876 1.601 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -1.143 11.384 0.695 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -1.494 14.159 -0.579 1.00 0.00 H new ATOM 0 HD3 ARG A 28 0.038 13.320 -0.432 1.00 0.00 H new ATOM 0 HE ARG A 28 -1.841 11.501 -1.680 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -0.143 14.513 -2.294 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -0.107 14.261 -4.042 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -1.797 11.174 -3.833 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -1.054 12.350 -4.923 1.00 0.00 H new ATOM 397 N GLY A 29 -5.774 12.563 1.849 1.00 0.00 N ATOM 398 CA GLY A 29 -7.258 12.718 1.794 1.00 0.00 C ATOM 399 C GLY A 29 -7.800 12.697 0.359 1.00 0.00 C ATOM 400 O GLY A 29 -8.998 12.603 0.168 1.00 0.00 O ATOM 0 H GLY A 29 -5.268 13.416 2.086 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -7.725 11.917 2.367 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -7.540 13.657 2.271 1.00 0.00 H new ATOM 404 N ASN A 30 -6.916 12.780 -0.605 1.00 0.00 N ATOM 405 CA ASN A 30 -7.367 12.768 -2.035 1.00 0.00 C ATOM 406 C ASN A 30 -7.646 11.342 -2.549 1.00 0.00 C ATOM 407 O ASN A 30 -8.061 11.167 -3.678 1.00 0.00 O ATOM 408 CB ASN A 30 -6.276 13.454 -2.912 1.00 0.00 C ATOM 409 CG ASN A 30 -4.899 12.776 -2.853 1.00 0.00 C ATOM 410 OD1 ASN A 30 -4.734 11.658 -2.207 1.00 0.00 O flip ATOM 411 ND2 ASN A 30 -3.939 13.271 -3.410 1.00 0.00 N flip ATOM 0 H ASN A 30 -5.908 12.855 -0.467 1.00 0.00 H new ATOM 0 HA ASN A 30 -8.307 13.315 -2.101 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -6.616 13.470 -3.947 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -6.171 14.492 -2.595 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -4.042 14.147 -3.923 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -3.030 12.811 -3.365 1.00 0.00 H new ATOM 418 N GLY A 31 -7.412 10.372 -1.699 1.00 0.00 N ATOM 419 CA GLY A 31 -7.639 8.941 -2.070 1.00 0.00 C ATOM 420 C GLY A 31 -6.409 8.343 -2.764 1.00 0.00 C ATOM 421 O GLY A 31 -6.523 7.388 -3.506 1.00 0.00 O ATOM 0 H GLY A 31 -7.068 10.514 -0.749 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -7.871 8.364 -1.175 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -8.503 8.867 -2.730 1.00 0.00 H new ATOM 425 N TYR A 32 -5.271 8.934 -2.493 1.00 0.00 N ATOM 426 CA TYR A 32 -3.980 8.470 -3.090 1.00 0.00 C ATOM 427 C TYR A 32 -2.851 8.611 -2.077 1.00 0.00 C ATOM 428 O TYR A 32 -2.889 9.442 -1.190 1.00 0.00 O ATOM 429 CB TYR A 32 -3.579 9.303 -4.315 1.00 0.00 C ATOM 430 CG TYR A 32 -4.611 9.196 -5.441 1.00 0.00 C ATOM 431 CD1 TYR A 32 -5.714 10.025 -5.464 1.00 0.00 C ATOM 432 CD2 TYR A 32 -4.446 8.269 -6.450 1.00 0.00 C ATOM 433 CE1 TYR A 32 -6.638 9.928 -6.483 1.00 0.00 C ATOM 434 CE2 TYR A 32 -5.368 8.172 -7.468 1.00 0.00 C ATOM 435 CZ TYR A 32 -6.471 9.001 -7.492 1.00 0.00 C ATOM 436 OH TYR A 32 -7.396 8.903 -8.511 1.00 0.00 O ATOM 0 H TYR A 32 -5.181 9.736 -1.869 1.00 0.00 H new ATOM 0 HA TYR A 32 -4.133 7.431 -3.382 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -3.467 10.347 -4.023 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -2.608 8.968 -4.680 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -5.854 10.754 -4.679 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -3.587 7.615 -6.441 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -7.498 10.581 -6.492 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -5.227 7.443 -8.252 1.00 0.00 H new ATOM 0 HH TYR A 32 -7.121 8.200 -9.136 1.00 0.00 H new ATOM 446 N CYS A 33 -1.889 7.757 -2.288 1.00 0.00 N ATOM 447 CA CYS A 33 -0.647 7.664 -1.452 1.00 0.00 C ATOM 448 C CYS A 33 -0.106 9.008 -0.933 1.00 0.00 C ATOM 449 O CYS A 33 -0.237 10.022 -1.588 1.00 0.00 O ATOM 450 CB CYS A 33 0.454 6.983 -2.285 1.00 0.00 C ATOM 451 SG CYS A 33 0.455 5.217 -2.641 1.00 0.00 S ATOM 0 H CYS A 33 -1.912 7.079 -3.050 1.00 0.00 H new ATOM 0 HA CYS A 33 -0.925 7.091 -0.567 1.00 0.00 H new ATOM 0 HB2 CYS A 33 0.476 7.494 -3.248 1.00 0.00 H new ATOM 0 HB3 CYS A 33 1.399 7.200 -1.787 1.00 0.00 H new ATOM 456 N GLY A 34 0.496 8.952 0.231 1.00 0.00 N ATOM 457 CA GLY A 34 1.078 10.169 0.879 1.00 0.00 C ATOM 458 C GLY A 34 2.491 9.930 1.392 1.00 0.00 C ATOM 459 O GLY A 34 2.865 8.798 1.630 1.00 0.00 O ATOM 0 H GLY A 34 0.610 8.094 0.770 1.00 0.00 H new ATOM 0 HA2 GLY A 34 1.088 10.990 0.162 1.00 0.00 H new ATOM 0 HA3 GLY A 34 0.440 10.477 1.708 1.00 0.00 H new TER 463 GLY A 34