USER MOD reduce.3.24.130724 H: found=0, std=0, add=342, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 343 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 6 THR OG1 : rot -35:sc= 0.358 USER MOD Single : A 10 HIS :FLIP no HE2:sc= -0.426 F(o=-1.9,f=-0.43) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= -2.38 K(o=-2.4,f=-4!) USER MOD Single : A 13 LYS NZ :NH3+ 169:sc= 0 (180deg=-0.0475) USER MOD Single : A 16 ASN : amide:sc= 0 K(o=0,f=-0.61) USER MOD Single : A 19 LYS NZ :NH3+ -166:sc=-0.00119 (180deg=-0.0789) USER MOD Single : A 23 SER OG : rot 52:sc= -1.17 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 180:sc= -0.0278 USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 32 LYS NZ :NH3+ 168:sc= 0.0499 (180deg=0.0211) USER MOD Single : A 33 ASN : amide:sc= -0.347 X(o=-0.35,f=-0.039) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 6 -12.673 -2.159 -4.483 1.00 0.00 N ATOM 2 CA THR A 6 -11.905 -1.708 -5.673 1.00 0.00 C ATOM 3 C THR A 6 -10.461 -1.383 -5.307 1.00 0.00 C ATOM 4 O THR A 6 -9.525 -1.985 -5.837 1.00 0.00 O ATOM 5 CB THR A 6 -12.592 -0.472 -6.257 1.00 0.00 C ATOM 6 OG1 THR A 6 -12.931 0.444 -5.230 1.00 0.00 O ATOM 7 CG2 THR A 6 -13.859 -0.795 -7.020 1.00 0.00 C ATOM 0 HA THR A 6 -11.884 -2.511 -6.410 1.00 0.00 H new ATOM 0 HB THR A 6 -11.870 -0.040 -6.950 1.00 0.00 H new ATOM 0 HG1 THR A 6 -13.193 -0.049 -4.425 1.00 0.00 H new ATOM 0 HG21 THR A 6 -14.295 0.126 -7.407 1.00 0.00 H new ATOM 0 HG22 THR A 6 -13.624 -1.462 -7.849 1.00 0.00 H new ATOM 0 HG23 THR A 6 -14.571 -1.282 -6.353 1.00 0.00 H new ATOM 15 N CYS A 7 -10.285 -0.429 -4.399 1.00 0.00 N ATOM 16 CA CYS A 7 -8.954 -0.025 -3.960 1.00 0.00 C ATOM 17 C CYS A 7 -8.737 -0.365 -2.493 1.00 0.00 C ATOM 18 O CYS A 7 -9.550 -0.023 -1.634 1.00 0.00 O ATOM 19 CB CYS A 7 -8.752 1.476 -4.191 1.00 0.00 C ATOM 20 SG CYS A 7 -7.556 1.869 -5.508 1.00 0.00 S ATOM 0 H CYS A 7 -11.048 0.079 -3.952 1.00 0.00 H new ATOM 0 HA CYS A 7 -8.221 -0.576 -4.549 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -9.712 1.927 -4.440 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -8.416 1.934 -3.261 1.00 0.00 H new ATOM 25 N ILE A 8 -7.636 -1.050 -2.219 1.00 0.00 N ATOM 26 CA ILE A 8 -7.296 -1.456 -0.873 1.00 0.00 C ATOM 27 C ILE A 8 -6.680 -0.302 -0.082 1.00 0.00 C ATOM 28 O ILE A 8 -6.363 0.748 -0.641 1.00 0.00 O ATOM 29 CB ILE A 8 -6.326 -2.660 -0.920 1.00 0.00 C ATOM 30 CG1 ILE A 8 -6.888 -3.817 -0.101 1.00 0.00 C ATOM 31 CG2 ILE A 8 -4.929 -2.279 -0.443 1.00 0.00 C ATOM 32 CD1 ILE A 8 -7.278 -5.014 -0.941 1.00 0.00 C ATOM 0 H ILE A 8 -6.958 -1.337 -2.925 1.00 0.00 H new ATOM 0 HA ILE A 8 -8.212 -1.752 -0.362 1.00 0.00 H new ATOM 0 HB ILE A 8 -6.232 -2.978 -1.958 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -6.146 -4.125 0.635 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -7.761 -3.471 0.452 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -4.278 -3.152 -0.491 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -4.529 -1.492 -1.082 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -4.981 -1.921 0.585 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -7.670 -5.800 -0.295 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -8.043 -4.720 -1.660 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -6.403 -5.385 -1.474 1.00 0.00 H new ATOM 44 N GLY A 9 -6.513 -0.509 1.220 1.00 0.00 N ATOM 45 CA GLY A 9 -5.937 0.517 2.068 1.00 0.00 C ATOM 46 C GLY A 9 -4.637 0.076 2.711 1.00 0.00 C ATOM 47 O GLY A 9 -3.726 0.883 2.899 1.00 0.00 O ATOM 0 H GLY A 9 -6.767 -1.371 1.703 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -5.760 1.415 1.477 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -6.652 0.784 2.847 1.00 0.00 H new ATOM 51 N HIS A 10 -4.549 -1.206 3.051 1.00 0.00 N ATOM 52 CA HIS A 10 -3.349 -1.751 3.677 1.00 0.00 C ATOM 53 C HIS A 10 -3.484 -3.253 3.904 1.00 0.00 C ATOM 54 O HIS A 10 -4.557 -3.746 4.252 1.00 0.00 O ATOM 55 CB HIS A 10 -3.080 -1.046 5.007 1.00 0.00 C ATOM 56 CG HIS A 10 -4.214 -1.153 5.980 1.00 0.00 C ATOM 57 ND1 HIS A 10 -5.467 -1.640 5.829 1.00 0.00 N flip ATOM 58 CD2 HIS A 10 -4.125 -0.726 7.289 1.00 0.00 C flip ATOM 59 CE1 HIS A 10 -6.106 -1.501 7.036 1.00 0.00 C flip ATOM 60 NE2 HIS A 10 -5.275 -0.949 7.900 1.00 0.00 N flip ATOM 0 H HIS A 10 -5.294 -1.887 2.904 1.00 0.00 H new ATOM 0 HA HIS A 10 -2.509 -1.579 3.004 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -2.183 -1.469 5.459 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -2.874 0.007 4.816 1.00 0.00 H new ATOM 0 HD1 HIS A 10 -5.863 -2.037 4.977 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -3.252 -0.280 7.743 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -7.124 -1.796 7.245 1.00 0.00 H new ATOM 69 N TYR A 11 -2.386 -3.976 3.707 1.00 0.00 N ATOM 70 CA TYR A 11 -2.378 -5.423 3.893 1.00 0.00 C ATOM 71 C TYR A 11 -3.358 -6.101 2.941 1.00 0.00 C ATOM 72 O TYR A 11 -4.404 -6.597 3.358 1.00 0.00 O ATOM 73 CB TYR A 11 -2.724 -5.775 5.340 1.00 0.00 C ATOM 74 CG TYR A 11 -1.623 -5.447 6.324 1.00 0.00 C ATOM 75 CD1 TYR A 11 -1.204 -4.137 6.513 1.00 0.00 C ATOM 76 CD2 TYR A 11 -1.003 -6.448 7.060 1.00 0.00 C ATOM 77 CE1 TYR A 11 -0.197 -3.832 7.409 1.00 0.00 C ATOM 78 CE2 TYR A 11 0.005 -6.151 7.960 1.00 0.00 C ATOM 79 CZ TYR A 11 0.403 -4.843 8.129 1.00 0.00 C ATOM 80 OH TYR A 11 1.406 -4.543 9.023 1.00 0.00 O ATOM 0 H TYR A 11 -1.490 -3.583 3.418 1.00 0.00 H new ATOM 0 HA TYR A 11 -1.375 -5.787 3.670 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -3.629 -5.240 5.629 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -2.950 -6.840 5.402 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -1.673 -3.343 5.951 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -1.312 -7.474 6.928 1.00 0.00 H new ATOM 0 HE1 TYR A 11 0.118 -2.808 7.544 1.00 0.00 H new ATOM 0 HE2 TYR A 11 0.477 -6.940 8.527 1.00 0.00 H new ATOM 0 HH TYR A 11 1.722 -5.367 9.449 1.00 0.00 H new ATOM 90 N GLN A 12 -3.010 -6.118 1.659 1.00 0.00 N ATOM 91 CA GLN A 12 -3.858 -6.737 0.645 1.00 0.00 C ATOM 92 C GLN A 12 -3.316 -8.107 0.248 1.00 0.00 C ATOM 93 O GLN A 12 -2.105 -8.299 0.145 1.00 0.00 O ATOM 94 CB GLN A 12 -3.962 -5.832 -0.587 1.00 0.00 C ATOM 95 CG GLN A 12 -4.629 -6.492 -1.784 1.00 0.00 C ATOM 96 CD GLN A 12 -3.629 -6.965 -2.821 1.00 0.00 C ATOM 97 OE1 GLN A 12 -2.531 -6.419 -2.935 1.00 0.00 O ATOM 98 NE2 GLN A 12 -4.003 -7.984 -3.583 1.00 0.00 N ATOM 0 H GLN A 12 -2.148 -5.711 1.297 1.00 0.00 H new ATOM 0 HA GLN A 12 -4.853 -6.871 1.069 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -4.522 -4.936 -0.321 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -2.961 -5.509 -0.874 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -5.222 -7.341 -1.443 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -5.319 -5.786 -2.246 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -4.922 -8.407 -3.454 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -3.371 -8.345 -4.298 1.00 0.00 H new ATOM 107 N LYS A 13 -4.221 -9.054 0.028 1.00 0.00 N ATOM 108 CA LYS A 13 -3.835 -10.407 -0.356 1.00 0.00 C ATOM 109 C LYS A 13 -3.506 -10.476 -1.845 1.00 0.00 C ATOM 110 O LYS A 13 -4.393 -10.389 -2.692 1.00 0.00 O ATOM 111 CB LYS A 13 -4.956 -11.394 -0.021 1.00 0.00 C ATOM 112 CG LYS A 13 -4.542 -12.474 0.965 1.00 0.00 C ATOM 113 CD LYS A 13 -5.062 -12.185 2.365 1.00 0.00 C ATOM 114 CE LYS A 13 -5.690 -13.418 2.994 1.00 0.00 C ATOM 115 NZ LYS A 13 -4.718 -14.541 3.106 1.00 0.00 N ATOM 0 H LYS A 13 -5.228 -8.910 0.109 1.00 0.00 H new ATOM 0 HA LYS A 13 -2.942 -10.679 0.207 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -5.802 -10.844 0.390 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -5.300 -11.866 -0.941 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -4.920 -13.439 0.628 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -3.455 -12.548 0.988 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -4.243 -11.833 2.992 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -5.798 -11.383 2.322 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -6.070 -13.167 3.984 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -6.544 -13.736 2.396 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -5.122 -15.292 3.702 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -4.516 -14.921 2.159 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -3.836 -14.195 3.535 1.00 0.00 H new ATOM 129 N CYS A 14 -2.222 -10.633 -2.153 1.00 0.00 N ATOM 130 CA CYS A 14 -1.774 -10.714 -3.538 1.00 0.00 C ATOM 131 C CYS A 14 -1.872 -12.145 -4.060 1.00 0.00 C ATOM 132 O CYS A 14 -2.056 -12.369 -5.256 1.00 0.00 O ATOM 133 CB CYS A 14 -0.333 -10.208 -3.658 1.00 0.00 C ATOM 134 SG CYS A 14 -0.145 -8.751 -4.737 1.00 0.00 S ATOM 0 H CYS A 14 -1.475 -10.707 -1.463 1.00 0.00 H new ATOM 0 HA CYS A 14 -2.425 -10.083 -4.144 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.038 -9.961 -2.663 1.00 0.00 H new ATOM 0 HB3 CYS A 14 0.293 -11.014 -4.041 1.00 0.00 H new ATOM 139 N VAL A 15 -1.746 -13.110 -3.154 1.00 0.00 N ATOM 140 CA VAL A 15 -1.820 -14.519 -3.524 1.00 0.00 C ATOM 141 C VAL A 15 -3.262 -14.945 -3.780 1.00 0.00 C ATOM 142 O VAL A 15 -4.107 -14.879 -2.889 1.00 0.00 O ATOM 143 CB VAL A 15 -1.217 -15.419 -2.430 1.00 0.00 C ATOM 144 CG1 VAL A 15 -1.135 -16.861 -2.908 1.00 0.00 C ATOM 145 CG2 VAL A 15 0.155 -14.909 -2.014 1.00 0.00 C ATOM 0 H VAL A 15 -1.592 -12.942 -2.160 1.00 0.00 H new ATOM 0 HA VAL A 15 -1.241 -14.636 -4.440 1.00 0.00 H new ATOM 0 HB VAL A 15 -1.871 -15.386 -1.559 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -0.706 -17.481 -2.121 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -2.135 -17.221 -3.150 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -0.505 -16.915 -3.796 1.00 0.00 H new ATOM 0 HG21 VAL A 15 0.565 -15.558 -1.240 1.00 0.00 H new ATOM 0 HG22 VAL A 15 0.820 -14.909 -2.877 1.00 0.00 H new ATOM 0 HG23 VAL A 15 0.064 -13.894 -1.626 1.00 0.00 H new ATOM 155 N ASN A 16 -3.534 -15.386 -5.004 1.00 0.00 N ATOM 156 CA ASN A 16 -4.873 -15.826 -5.379 1.00 0.00 C ATOM 157 C ASN A 16 -5.886 -14.697 -5.205 1.00 0.00 C ATOM 158 O ASN A 16 -6.901 -14.857 -4.526 1.00 0.00 O ATOM 159 CB ASN A 16 -5.288 -17.037 -4.539 1.00 0.00 C ATOM 160 CG ASN A 16 -4.823 -18.346 -5.144 1.00 0.00 C ATOM 161 OD1 ASN A 16 -3.804 -18.905 -4.738 1.00 0.00 O ATOM 162 ND2 ASN A 16 -5.570 -18.846 -6.122 1.00 0.00 N ATOM 0 H ASN A 16 -2.845 -15.448 -5.753 1.00 0.00 H new ATOM 0 HA ASN A 16 -4.854 -16.112 -6.431 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -4.876 -16.937 -3.535 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -6.373 -17.051 -4.439 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -5.306 -19.725 -6.566 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -6.407 -18.351 -6.428 1.00 0.00 H new ATOM 169 N ALA A 17 -5.603 -13.556 -5.823 1.00 0.00 N ATOM 170 CA ALA A 17 -6.488 -12.400 -5.738 1.00 0.00 C ATOM 171 C ALA A 17 -6.060 -11.307 -6.712 1.00 0.00 C ATOM 172 O ALA A 17 -4.871 -11.120 -6.967 1.00 0.00 O ATOM 173 CB ALA A 17 -6.516 -11.863 -4.316 1.00 0.00 C ATOM 0 H ALA A 17 -4.767 -13.407 -6.389 1.00 0.00 H new ATOM 0 HA ALA A 17 -7.493 -12.720 -6.014 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -7.180 -11.000 -4.266 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -6.877 -12.639 -3.641 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -5.510 -11.564 -4.020 1.00 0.00 H new ATOM 179 N ASP A 18 -7.040 -10.589 -7.251 1.00 0.00 N ATOM 180 CA ASP A 18 -6.766 -9.513 -8.198 1.00 0.00 C ATOM 181 C ASP A 18 -7.203 -8.166 -7.631 1.00 0.00 C ATOM 182 O ASP A 18 -7.624 -7.277 -8.370 1.00 0.00 O ATOM 183 CB ASP A 18 -7.483 -9.777 -9.523 1.00 0.00 C ATOM 184 CG ASP A 18 -6.630 -10.569 -10.495 1.00 0.00 C ATOM 185 OD1 ASP A 18 -5.741 -9.965 -11.132 1.00 0.00 O ATOM 186 OD2 ASP A 18 -6.848 -11.792 -10.617 1.00 0.00 O ATOM 0 H ASP A 18 -8.030 -10.732 -7.049 1.00 0.00 H new ATOM 0 HA ASP A 18 -5.691 -9.482 -8.374 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -8.408 -10.320 -9.330 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -7.760 -8.826 -9.979 1.00 0.00 H new ATOM 191 N LYS A 19 -7.100 -8.023 -6.313 1.00 0.00 N ATOM 192 CA LYS A 19 -7.484 -6.786 -5.644 1.00 0.00 C ATOM 193 C LYS A 19 -6.391 -5.726 -5.788 1.00 0.00 C ATOM 194 O LYS A 19 -5.301 -5.874 -5.239 1.00 0.00 O ATOM 195 CB LYS A 19 -7.761 -7.049 -4.162 1.00 0.00 C ATOM 196 CG LYS A 19 -9.215 -7.378 -3.864 1.00 0.00 C ATOM 197 CD LYS A 19 -9.344 -8.648 -3.038 1.00 0.00 C ATOM 198 CE LYS A 19 -9.500 -9.874 -3.922 1.00 0.00 C ATOM 199 NZ LYS A 19 -10.860 -9.953 -4.526 1.00 0.00 N ATOM 0 H LYS A 19 -6.753 -8.750 -5.687 1.00 0.00 H new ATOM 0 HA LYS A 19 -8.392 -6.413 -6.117 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -7.134 -7.874 -3.825 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -7.470 -6.171 -3.585 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -9.674 -6.547 -3.329 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -9.761 -7.495 -4.800 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -8.463 -8.763 -2.406 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -10.204 -8.565 -2.374 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -8.752 -9.848 -4.714 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -9.311 -10.772 -3.334 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -11.010 -10.903 -4.921 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -11.576 -9.766 -3.795 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -10.945 -9.245 -5.283 1.00 0.00 H new ATOM 213 N PRO A 20 -6.666 -4.638 -6.533 1.00 0.00 N ATOM 214 CA PRO A 20 -5.693 -3.559 -6.741 1.00 0.00 C ATOM 215 C PRO A 20 -5.227 -2.939 -5.430 1.00 0.00 C ATOM 216 O PRO A 20 -6.038 -2.606 -4.565 1.00 0.00 O ATOM 217 CB PRO A 20 -6.464 -2.528 -7.574 1.00 0.00 C ATOM 218 CG PRO A 20 -7.569 -3.297 -8.211 1.00 0.00 C ATOM 219 CD PRO A 20 -7.938 -4.373 -7.229 1.00 0.00 C ATOM 0 HA PRO A 20 -4.786 -3.922 -7.225 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -6.852 -1.725 -6.948 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -5.821 -2.066 -8.323 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -8.422 -2.653 -8.424 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -7.250 -3.727 -9.160 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -8.714 -4.041 -6.539 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -8.317 -5.264 -7.730 1.00 0.00 H new ATOM 227 N CYS A 21 -3.915 -2.782 -5.288 1.00 0.00 N ATOM 228 CA CYS A 21 -3.339 -2.199 -4.082 1.00 0.00 C ATOM 229 C CYS A 21 -3.146 -0.695 -4.249 1.00 0.00 C ATOM 230 O CYS A 21 -2.110 -0.242 -4.738 1.00 0.00 O ATOM 231 CB CYS A 21 -2.001 -2.865 -3.756 1.00 0.00 C ATOM 232 SG CYS A 21 -1.411 -2.555 -2.061 1.00 0.00 S ATOM 0 H CYS A 21 -3.230 -3.051 -5.994 1.00 0.00 H new ATOM 0 HA CYS A 21 -4.030 -2.371 -3.257 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.097 -3.941 -3.905 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.249 -2.511 -4.462 1.00 0.00 H new ATOM 237 N CYS A 22 -4.148 0.074 -3.838 1.00 0.00 N ATOM 238 CA CYS A 22 -4.090 1.529 -3.940 1.00 0.00 C ATOM 239 C CYS A 22 -2.890 2.082 -3.177 1.00 0.00 C ATOM 240 O CYS A 22 -2.106 1.327 -2.602 1.00 0.00 O ATOM 241 CB CYS A 22 -5.384 2.150 -3.408 1.00 0.00 C ATOM 242 SG CYS A 22 -6.273 3.172 -4.626 1.00 0.00 S ATOM 0 H CYS A 22 -5.011 -0.285 -3.431 1.00 0.00 H new ATOM 0 HA CYS A 22 -3.977 1.791 -4.992 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -6.044 1.352 -3.068 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -5.149 2.763 -2.537 1.00 0.00 H new ATOM 247 N SER A 23 -2.754 3.404 -3.178 1.00 0.00 N ATOM 248 CA SER A 23 -1.650 4.058 -2.486 1.00 0.00 C ATOM 249 C SER A 23 -2.155 5.215 -1.628 1.00 0.00 C ATOM 250 O SER A 23 -3.357 5.471 -1.560 1.00 0.00 O ATOM 251 CB SER A 23 -0.616 4.566 -3.496 1.00 0.00 C ATOM 252 OG SER A 23 0.633 3.924 -3.314 1.00 0.00 O ATOM 0 H SER A 23 -3.394 4.043 -3.650 1.00 0.00 H new ATOM 0 HA SER A 23 -1.177 3.325 -1.832 1.00 0.00 H new ATOM 0 HB2 SER A 23 -0.975 4.388 -4.510 1.00 0.00 H new ATOM 0 HB3 SER A 23 -0.494 5.643 -3.385 1.00 0.00 H new ATOM 0 HG SER A 23 0.504 2.953 -3.307 1.00 0.00 H new ATOM 258 N LYS A 24 -1.229 5.909 -0.975 1.00 0.00 N ATOM 259 CA LYS A 24 -1.580 7.039 -0.121 1.00 0.00 C ATOM 260 C LYS A 24 -0.523 8.134 -0.206 1.00 0.00 C ATOM 261 O LYS A 24 0.489 8.090 0.494 1.00 0.00 O ATOM 262 CB LYS A 24 -1.739 6.578 1.329 1.00 0.00 C ATOM 263 CG LYS A 24 -3.069 5.898 1.611 1.00 0.00 C ATOM 264 CD LYS A 24 -4.060 6.856 2.251 1.00 0.00 C ATOM 265 CE LYS A 24 -5.427 6.212 2.421 1.00 0.00 C ATOM 266 NZ LYS A 24 -6.287 6.405 1.222 1.00 0.00 N ATOM 0 H LYS A 24 -0.230 5.709 -1.020 1.00 0.00 H new ATOM 0 HA LYS A 24 -2.528 7.447 -0.471 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -0.930 5.890 1.573 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -1.634 7.439 1.989 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -3.485 5.510 0.681 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -2.910 5.044 2.269 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -3.684 7.175 3.223 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -4.152 7.751 1.635 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -5.304 5.146 2.611 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -5.922 6.637 3.294 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -7.209 5.951 1.380 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -6.426 7.422 1.054 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -5.828 5.977 0.393 1.00 0.00 H new ATOM 280 N THR A 25 -0.763 9.116 -1.069 1.00 0.00 N ATOM 281 CA THR A 25 0.169 10.224 -1.246 1.00 0.00 C ATOM 282 C THR A 25 -0.526 11.563 -1.018 1.00 0.00 C ATOM 283 O THR A 25 -1.441 11.931 -1.756 1.00 0.00 O ATOM 284 CB THR A 25 0.780 10.185 -2.647 1.00 0.00 C ATOM 285 OG1 THR A 25 1.546 11.350 -2.893 1.00 0.00 O ATOM 286 CG2 THR A 25 -0.253 10.075 -3.748 1.00 0.00 C ATOM 0 H THR A 25 -1.595 9.167 -1.657 1.00 0.00 H new ATOM 0 HA THR A 25 0.964 10.118 -0.508 1.00 0.00 H new ATOM 0 HB THR A 25 1.403 9.291 -2.665 1.00 0.00 H new ATOM 0 HG1 THR A 25 1.930 11.305 -3.794 1.00 0.00 H new ATOM 0 HG21 THR A 25 0.248 10.052 -4.716 1.00 0.00 H new ATOM 0 HG22 THR A 25 -0.829 9.159 -3.616 1.00 0.00 H new ATOM 0 HG23 THR A 25 -0.922 10.934 -3.706 1.00 0.00 H new ATOM 294 N VAL A 26 -0.089 12.285 0.006 1.00 0.00 N ATOM 295 CA VAL A 26 -0.669 13.582 0.330 1.00 0.00 C ATOM 296 C VAL A 26 0.263 14.718 -0.079 1.00 0.00 C ATOM 297 O VAL A 26 1.441 14.727 0.277 1.00 0.00 O ATOM 298 CB VAL A 26 -0.974 13.702 1.835 1.00 0.00 C ATOM 299 CG1 VAL A 26 -2.185 12.860 2.204 1.00 0.00 C ATOM 300 CG2 VAL A 26 0.239 13.296 2.659 1.00 0.00 C ATOM 0 H VAL A 26 0.666 11.994 0.627 1.00 0.00 H new ATOM 0 HA VAL A 26 -1.601 13.659 -0.229 1.00 0.00 H new ATOM 0 HB VAL A 26 -1.204 14.744 2.059 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -2.385 12.958 3.271 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -3.052 13.203 1.640 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -1.988 11.815 1.966 1.00 0.00 H new ATOM 0 HG21 VAL A 26 0.005 13.387 3.720 1.00 0.00 H new ATOM 0 HG22 VAL A 26 0.503 12.263 2.433 1.00 0.00 H new ATOM 0 HG23 VAL A 26 1.079 13.947 2.415 1.00 0.00 H new ATOM 310 N ARG A 27 -0.273 15.674 -0.831 1.00 0.00 N ATOM 311 CA ARG A 27 0.511 16.815 -1.290 1.00 0.00 C ATOM 312 C ARG A 27 -0.119 18.128 -0.833 1.00 0.00 C ATOM 313 O ARG A 27 -0.977 18.687 -1.518 1.00 0.00 O ATOM 314 CB ARG A 27 0.630 16.797 -2.815 1.00 0.00 C ATOM 315 CG ARG A 27 1.571 15.725 -3.339 1.00 0.00 C ATOM 316 CD ARG A 27 3.002 16.233 -3.435 1.00 0.00 C ATOM 317 NE ARG A 27 3.852 15.673 -2.388 1.00 0.00 N ATOM 318 CZ ARG A 27 5.055 16.151 -2.074 1.00 0.00 C ATOM 319 NH1 ARG A 27 5.551 17.197 -2.724 1.00 0.00 N ATOM 320 NH2 ARG A 27 5.763 15.582 -1.109 1.00 0.00 N ATOM 0 H ARG A 27 -1.247 15.681 -1.135 1.00 0.00 H new ATOM 0 HA ARG A 27 1.507 16.740 -0.853 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -0.359 16.643 -3.246 1.00 0.00 H new ATOM 0 HB3 ARG A 27 0.978 17.772 -3.156 1.00 0.00 H new ATOM 0 HG2 ARG A 27 1.536 14.857 -2.681 1.00 0.00 H new ATOM 0 HG3 ARG A 27 1.235 15.394 -4.322 1.00 0.00 H new ATOM 0 HD2 ARG A 27 3.413 15.977 -4.411 1.00 0.00 H new ATOM 0 HD3 ARG A 27 3.006 17.321 -3.363 1.00 0.00 H new ATOM 0 HE ARG A 27 3.504 14.868 -1.866 1.00 0.00 H new ATOM 0 HH11 ARG A 27 5.010 17.639 -3.468 1.00 0.00 H new ATOM 0 HH12 ARG A 27 6.473 17.559 -2.480 1.00 0.00 H new ATOM 0 HH21 ARG A 27 5.387 14.778 -0.607 1.00 0.00 H new ATOM 0 HH22 ARG A 27 6.684 15.948 -0.869 1.00 0.00 H new ATOM 334 N TYR A 28 0.311 18.612 0.326 1.00 0.00 N ATOM 335 CA TYR A 28 -0.210 19.859 0.874 1.00 0.00 C ATOM 336 C TYR A 28 0.823 20.534 1.770 1.00 0.00 C ATOM 337 O TYR A 28 0.771 20.418 2.993 1.00 0.00 O ATOM 338 CB TYR A 28 -1.494 19.594 1.665 1.00 0.00 C ATOM 339 CG TYR A 28 -2.757 19.862 0.876 1.00 0.00 C ATOM 340 CD1 TYR A 28 -3.323 21.129 0.844 1.00 0.00 C ATOM 341 CD2 TYR A 28 -3.381 18.846 0.163 1.00 0.00 C ATOM 342 CE1 TYR A 28 -4.478 21.377 0.126 1.00 0.00 C ATOM 343 CE2 TYR A 28 -4.535 19.086 -0.559 1.00 0.00 C ATOM 344 CZ TYR A 28 -5.079 20.353 -0.574 1.00 0.00 C ATOM 345 OH TYR A 28 -6.228 20.596 -1.292 1.00 0.00 O ATOM 0 H TYR A 28 1.019 18.160 0.905 1.00 0.00 H new ATOM 0 HA TYR A 28 -0.434 20.527 0.043 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -1.497 18.556 1.999 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -1.495 20.217 2.559 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -2.853 21.934 1.389 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -2.958 17.853 0.173 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -4.907 22.368 0.114 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -5.008 18.286 -1.108 1.00 0.00 H new ATOM 0 HH TYR A 28 -6.522 19.769 -1.728 1.00 0.00 H new ATOM 355 N GLY A 29 1.763 21.241 1.149 1.00 0.00 N ATOM 356 CA GLY A 29 2.796 21.926 1.905 1.00 0.00 C ATOM 357 C GLY A 29 4.180 21.367 1.633 1.00 0.00 C ATOM 358 O GLY A 29 4.336 20.434 0.846 1.00 0.00 O ATOM 0 H GLY A 29 1.828 21.352 0.137 1.00 0.00 H new ATOM 0 HA2 GLY A 29 2.781 22.987 1.657 1.00 0.00 H new ATOM 0 HA3 GLY A 29 2.577 21.845 2.970 1.00 0.00 H new ATOM 362 N ASP A 30 5.185 21.940 2.286 1.00 0.00 N ATOM 363 CA ASP A 30 6.563 21.494 2.111 1.00 0.00 C ATOM 364 C ASP A 30 6.855 20.275 2.981 1.00 0.00 C ATOM 365 O ASP A 30 6.260 20.102 4.044 1.00 0.00 O ATOM 366 CB ASP A 30 7.535 22.628 2.452 1.00 0.00 C ATOM 367 CG ASP A 30 8.358 23.062 1.255 1.00 0.00 C ATOM 368 OD1 ASP A 30 9.336 22.360 0.920 1.00 0.00 O ATOM 369 OD2 ASP A 30 8.026 24.105 0.653 1.00 0.00 O ATOM 0 H ASP A 30 5.072 22.714 2.941 1.00 0.00 H new ATOM 0 HA ASP A 30 6.699 21.211 1.067 1.00 0.00 H new ATOM 0 HB2 ASP A 30 6.974 23.482 2.833 1.00 0.00 H new ATOM 0 HB3 ASP A 30 8.202 22.303 3.250 1.00 0.00 H new ATOM 374 N SER A 31 7.774 19.433 2.521 1.00 0.00 N ATOM 375 CA SER A 31 8.144 18.230 3.258 1.00 0.00 C ATOM 376 C SER A 31 6.939 17.313 3.443 1.00 0.00 C ATOM 377 O SER A 31 6.084 17.560 4.292 1.00 0.00 O ATOM 378 CB SER A 31 8.731 18.601 4.621 1.00 0.00 C ATOM 379 OG SER A 31 9.283 17.466 5.265 1.00 0.00 O ATOM 0 H SER A 31 8.276 19.561 1.642 1.00 0.00 H new ATOM 0 HA SER A 31 8.898 17.697 2.679 1.00 0.00 H new ATOM 0 HB2 SER A 31 9.502 19.361 4.494 1.00 0.00 H new ATOM 0 HB3 SER A 31 7.954 19.037 5.249 1.00 0.00 H new ATOM 0 HG SER A 31 9.653 17.730 6.133 1.00 0.00 H new ATOM 385 N LYS A 32 6.878 16.256 2.641 1.00 0.00 N ATOM 386 CA LYS A 32 5.778 15.301 2.715 1.00 0.00 C ATOM 387 C LYS A 32 6.211 13.932 2.200 1.00 0.00 C ATOM 388 O LYS A 32 6.666 13.800 1.064 1.00 0.00 O ATOM 389 CB LYS A 32 4.580 15.811 1.910 1.00 0.00 C ATOM 390 CG LYS A 32 3.300 15.917 2.726 1.00 0.00 C ATOM 391 CD LYS A 32 2.774 17.344 2.762 1.00 0.00 C ATOM 392 CE LYS A 32 3.100 18.027 4.082 1.00 0.00 C ATOM 393 NZ LYS A 32 1.905 18.134 4.962 1.00 0.00 N ATOM 0 H LYS A 32 7.578 16.038 1.932 1.00 0.00 H new ATOM 0 HA LYS A 32 5.486 15.198 3.760 1.00 0.00 H new ATOM 0 HB2 LYS A 32 4.820 16.791 1.497 1.00 0.00 H new ATOM 0 HB3 LYS A 32 4.409 15.143 1.066 1.00 0.00 H new ATOM 0 HG2 LYS A 32 2.541 15.260 2.301 1.00 0.00 H new ATOM 0 HG3 LYS A 32 3.487 15.572 3.743 1.00 0.00 H new ATOM 0 HD2 LYS A 32 3.208 17.913 1.940 1.00 0.00 H new ATOM 0 HD3 LYS A 32 1.695 17.339 2.611 1.00 0.00 H new ATOM 0 HE2 LYS A 32 3.881 17.468 4.597 1.00 0.00 H new ATOM 0 HE3 LYS A 32 3.497 19.023 3.887 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 2.202 18.414 5.918 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 1.254 18.849 4.578 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 1.422 17.214 5.005 1.00 0.00 H new ATOM 407 N ASN A 33 6.065 12.915 3.043 1.00 0.00 N ATOM 408 CA ASN A 33 6.442 11.556 2.673 1.00 0.00 C ATOM 409 C ASN A 33 5.315 10.868 1.908 1.00 0.00 C ATOM 410 O ASN A 33 4.150 10.946 2.297 1.00 0.00 O ATOM 411 CB ASN A 33 6.795 10.745 3.921 1.00 0.00 C ATOM 412 CG ASN A 33 8.223 10.977 4.377 1.00 0.00 C ATOM 413 OD1 ASN A 33 8.469 11.331 5.530 1.00 0.00 O ATOM 414 ND2 ASN A 33 9.172 10.778 3.471 1.00 0.00 N ATOM 0 H ASN A 33 5.688 13.006 3.987 1.00 0.00 H new ATOM 0 HA ASN A 33 7.316 11.612 2.025 1.00 0.00 H new ATOM 0 HB2 ASN A 33 6.111 11.009 4.728 1.00 0.00 H new ATOM 0 HB3 ASN A 33 6.650 9.685 3.715 1.00 0.00 H new ATOM 0 HD21 ASN A 33 10.151 10.918 3.719 1.00 0.00 H new ATOM 0 HD22 ASN A 33 8.922 10.485 2.527 1.00 0.00 H new ATOM 421 N VAL A 34 5.671 10.195 0.819 1.00 0.00 N ATOM 422 CA VAL A 34 4.690 9.493 0.001 1.00 0.00 C ATOM 423 C VAL A 34 4.491 8.062 0.487 1.00 0.00 C ATOM 424 O VAL A 34 5.403 7.237 0.408 1.00 0.00 O ATOM 425 CB VAL A 34 5.109 9.465 -1.481 1.00 0.00 C ATOM 426 CG1 VAL A 34 3.986 8.910 -2.345 1.00 0.00 C ATOM 427 CG2 VAL A 34 5.514 10.855 -1.949 1.00 0.00 C ATOM 0 H VAL A 34 6.631 10.121 0.483 1.00 0.00 H new ATOM 0 HA VAL A 34 3.752 10.040 0.095 1.00 0.00 H new ATOM 0 HB VAL A 34 5.972 8.807 -1.582 1.00 0.00 H new ATOM 0 HG11 VAL A 34 4.301 8.898 -3.388 1.00 0.00 H new ATOM 0 HG12 VAL A 34 3.749 7.895 -2.026 1.00 0.00 H new ATOM 0 HG13 VAL A 34 3.102 9.539 -2.240 1.00 0.00 H new ATOM 0 HG21 VAL A 34 5.807 10.815 -2.998 1.00 0.00 H new ATOM 0 HG22 VAL A 34 4.672 11.538 -1.833 1.00 0.00 H new ATOM 0 HG23 VAL A 34 6.354 11.210 -1.351 1.00 0.00 H new ATOM 437 N ARG A 35 3.296 7.772 0.990 1.00 0.00 N ATOM 438 CA ARG A 35 2.978 6.440 1.491 1.00 0.00 C ATOM 439 C ARG A 35 2.577 5.511 0.349 1.00 0.00 C ATOM 440 O ARG A 35 1.676 5.822 -0.431 1.00 0.00 O ATOM 441 CB ARG A 35 1.852 6.515 2.522 1.00 0.00 C ATOM 442 CG ARG A 35 1.876 5.381 3.534 1.00 0.00 C ATOM 443 CD ARG A 35 2.360 5.857 4.895 1.00 0.00 C ATOM 444 NE ARG A 35 2.866 4.756 5.712 1.00 0.00 N ATOM 445 CZ ARG A 35 3.407 4.915 6.918 1.00 0.00 C ATOM 446 NH1 ARG A 35 3.514 6.126 7.451 1.00 0.00 N ATOM 447 NH2 ARG A 35 3.842 3.860 7.593 1.00 0.00 N ATOM 0 H ARG A 35 2.531 8.443 1.062 1.00 0.00 H new ATOM 0 HA ARG A 35 3.871 6.036 1.968 1.00 0.00 H new ATOM 0 HB2 ARG A 35 1.919 7.465 3.052 1.00 0.00 H new ATOM 0 HB3 ARG A 35 0.894 6.507 2.002 1.00 0.00 H new ATOM 0 HG2 ARG A 35 0.876 4.957 3.630 1.00 0.00 H new ATOM 0 HG3 ARG A 35 2.527 4.584 3.174 1.00 0.00 H new ATOM 0 HD2 ARG A 35 3.146 6.600 4.761 1.00 0.00 H new ATOM 0 HD3 ARG A 35 1.541 6.351 5.419 1.00 0.00 H new ATOM 0 HE ARG A 35 2.801 3.810 5.336 1.00 0.00 H new ATOM 0 HH11 ARG A 35 3.181 6.941 6.936 1.00 0.00 H new ATOM 0 HH12 ARG A 35 3.929 6.241 8.375 1.00 0.00 H new ATOM 0 HH21 ARG A 35 3.762 2.927 7.188 1.00 0.00 H new ATOM 0 HH22 ARG A 35 4.257 3.981 8.517 1.00 0.00 H new ATOM 461 N LYS A 36 3.251 4.369 0.257 1.00 0.00 N ATOM 462 CA LYS A 36 2.965 3.393 -0.788 1.00 0.00 C ATOM 463 C LYS A 36 2.781 2.000 -0.194 1.00 0.00 C ATOM 464 O LYS A 36 3.054 1.777 0.985 1.00 0.00 O ATOM 465 CB LYS A 36 4.094 3.375 -1.821 1.00 0.00 C ATOM 466 CG LYS A 36 3.678 2.809 -3.169 1.00 0.00 C ATOM 467 CD LYS A 36 4.285 3.598 -4.318 1.00 0.00 C ATOM 468 CE LYS A 36 3.306 3.742 -5.472 1.00 0.00 C ATOM 469 NZ LYS A 36 3.639 4.906 -6.340 1.00 0.00 N ATOM 0 H LYS A 36 4.000 4.097 0.894 1.00 0.00 H new ATOM 0 HA LYS A 36 2.037 3.685 -1.280 1.00 0.00 H new ATOM 0 HB2 LYS A 36 4.463 4.391 -1.961 1.00 0.00 H new ATOM 0 HB3 LYS A 36 4.924 2.786 -1.430 1.00 0.00 H new ATOM 0 HG2 LYS A 36 3.989 1.767 -3.238 1.00 0.00 H new ATOM 0 HG3 LYS A 36 2.591 2.824 -3.251 1.00 0.00 H new ATOM 0 HD2 LYS A 36 4.582 4.586 -3.966 1.00 0.00 H new ATOM 0 HD3 LYS A 36 5.189 3.099 -4.666 1.00 0.00 H new ATOM 0 HE2 LYS A 36 3.312 2.830 -6.069 1.00 0.00 H new ATOM 0 HE3 LYS A 36 2.296 3.859 -5.079 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 2.948 4.970 -7.115 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 3.609 5.779 -5.776 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 4.593 4.782 -6.736 1.00 0.00 H new ATOM 483 N PHE A 37 2.315 1.066 -1.016 1.00 0.00 N ATOM 484 CA PHE A 37 2.096 -0.305 -0.570 1.00 0.00 C ATOM 485 C PHE A 37 2.594 -1.303 -1.612 1.00 0.00 C ATOM 486 O PHE A 37 2.112 -1.323 -2.745 1.00 0.00 O ATOM 487 CB PHE A 37 0.612 -0.542 -0.289 1.00 0.00 C ATOM 488 CG PHE A 37 0.174 -0.067 1.067 1.00 0.00 C ATOM 489 CD1 PHE A 37 -0.169 1.259 1.274 1.00 0.00 C ATOM 490 CD2 PHE A 37 0.105 -0.949 2.134 1.00 0.00 C ATOM 491 CE1 PHE A 37 -0.572 1.698 2.521 1.00 0.00 C ATOM 492 CE2 PHE A 37 -0.298 -0.515 3.383 1.00 0.00 C ATOM 493 CZ PHE A 37 -0.637 0.810 3.577 1.00 0.00 C ATOM 0 H PHE A 37 2.082 1.233 -1.995 1.00 0.00 H new ATOM 0 HA PHE A 37 2.661 -0.455 0.350 1.00 0.00 H new ATOM 0 HB2 PHE A 37 0.021 -0.034 -1.051 1.00 0.00 H new ATOM 0 HB3 PHE A 37 0.399 -1.607 -0.378 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -0.121 1.958 0.452 1.00 0.00 H new ATOM 0 HD2 PHE A 37 0.369 -1.986 1.988 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -0.836 2.735 2.670 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -0.348 -1.212 4.207 1.00 0.00 H new ATOM 0 HZ PHE A 37 -0.952 1.151 4.552 1.00 0.00 H new ATOM 503 N ILE A 38 3.561 -2.126 -1.222 1.00 0.00 N ATOM 504 CA ILE A 38 4.126 -3.124 -2.121 1.00 0.00 C ATOM 505 C ILE A 38 3.670 -4.528 -1.745 1.00 0.00 C ATOM 506 O ILE A 38 3.455 -4.828 -0.570 1.00 0.00 O ATOM 507 CB ILE A 38 5.664 -3.078 -2.101 1.00 0.00 C ATOM 508 CG1 ILE A 38 6.172 -3.167 -0.662 1.00 0.00 C ATOM 509 CG2 ILE A 38 6.169 -1.808 -2.770 1.00 0.00 C ATOM 510 CD1 ILE A 38 7.407 -4.025 -0.509 1.00 0.00 C ATOM 0 H ILE A 38 3.970 -2.121 -0.288 1.00 0.00 H new ATOM 0 HA ILE A 38 3.769 -2.887 -3.123 1.00 0.00 H new ATOM 0 HB ILE A 38 6.047 -3.932 -2.660 1.00 0.00 H new ATOM 0 HG12 ILE A 38 6.390 -2.162 -0.300 1.00 0.00 H new ATOM 0 HG13 ILE A 38 5.380 -3.569 -0.030 1.00 0.00 H new ATOM 0 HG21 ILE A 38 7.259 -1.793 -2.746 1.00 0.00 H new ATOM 0 HG22 ILE A 38 5.828 -1.782 -3.805 1.00 0.00 H new ATOM 0 HG23 ILE A 38 5.783 -0.938 -2.238 1.00 0.00 H new ATOM 0 HD11 ILE A 38 7.711 -4.042 0.538 1.00 0.00 H new ATOM 0 HD12 ILE A 38 7.188 -5.040 -0.840 1.00 0.00 H new ATOM 0 HD13 ILE A 38 8.214 -3.612 -1.114 1.00 0.00 H new ATOM 522 N CYS A 39 3.527 -5.388 -2.748 1.00 0.00 N ATOM 523 CA CYS A 39 3.100 -6.764 -2.521 1.00 0.00 C ATOM 524 C CYS A 39 4.303 -7.666 -2.258 1.00 0.00 C ATOM 525 O CYS A 39 4.904 -8.203 -3.189 1.00 0.00 O ATOM 526 CB CYS A 39 2.310 -7.282 -3.725 1.00 0.00 C ATOM 527 SG CYS A 39 0.505 -7.296 -3.477 1.00 0.00 S ATOM 0 H CYS A 39 3.701 -5.156 -3.726 1.00 0.00 H new ATOM 0 HA CYS A 39 2.456 -6.780 -1.642 1.00 0.00 H new ATOM 0 HB2 CYS A 39 2.542 -6.664 -4.592 1.00 0.00 H new ATOM 0 HB3 CYS A 39 2.642 -8.294 -3.957 1.00 0.00 H new ATOM 532 N ASP A 40 4.650 -7.826 -0.986 1.00 0.00 N ATOM 533 CA ASP A 40 5.784 -8.660 -0.601 1.00 0.00 C ATOM 534 C ASP A 40 5.399 -10.137 -0.603 1.00 0.00 C ATOM 535 O ASP A 40 4.425 -10.535 0.034 1.00 0.00 O ATOM 536 CB ASP A 40 6.295 -8.255 0.783 1.00 0.00 C ATOM 537 CG ASP A 40 7.454 -7.281 0.708 1.00 0.00 C ATOM 538 OD1 ASP A 40 8.415 -7.557 -0.041 1.00 0.00 O ATOM 539 OD2 ASP A 40 7.401 -6.240 1.397 1.00 0.00 O ATOM 0 H ASP A 40 4.163 -7.389 -0.203 1.00 0.00 H new ATOM 0 HA ASP A 40 6.579 -8.510 -1.332 1.00 0.00 H new ATOM 0 HB2 ASP A 40 5.481 -7.804 1.350 1.00 0.00 H new ATOM 0 HB3 ASP A 40 6.607 -9.146 1.327 1.00 0.00 H new ATOM 544 N ARG A 41 6.173 -10.942 -1.324 1.00 0.00 N ATOM 545 CA ARG A 41 5.915 -12.375 -1.409 1.00 0.00 C ATOM 546 C ARG A 41 6.923 -13.162 -0.575 1.00 0.00 C ATOM 547 O ARG A 41 7.172 -14.340 -0.835 1.00 0.00 O ATOM 548 CB ARG A 41 5.970 -12.836 -2.867 1.00 0.00 C ATOM 549 CG ARG A 41 4.600 -13.097 -3.473 1.00 0.00 C ATOM 550 CD ARG A 41 4.548 -12.680 -4.933 1.00 0.00 C ATOM 551 NE ARG A 41 3.208 -12.259 -5.335 1.00 0.00 N ATOM 552 CZ ARG A 41 2.900 -11.833 -6.557 1.00 0.00 C ATOM 553 NH1 ARG A 41 3.831 -11.770 -7.501 1.00 0.00 N ATOM 554 NH2 ARG A 41 1.656 -11.469 -6.839 1.00 0.00 N ATOM 0 H ARG A 41 6.983 -10.627 -1.857 1.00 0.00 H new ATOM 0 HA ARG A 41 4.918 -12.564 -1.011 1.00 0.00 H new ATOM 0 HB2 ARG A 41 6.482 -12.079 -3.460 1.00 0.00 H new ATOM 0 HB3 ARG A 41 6.566 -13.747 -2.930 1.00 0.00 H new ATOM 0 HG2 ARG A 41 4.359 -14.157 -3.387 1.00 0.00 H new ATOM 0 HG3 ARG A 41 3.842 -12.551 -2.911 1.00 0.00 H new ATOM 0 HD2 ARG A 41 5.250 -11.864 -5.102 1.00 0.00 H new ATOM 0 HD3 ARG A 41 4.870 -13.512 -5.559 1.00 0.00 H new ATOM 0 HE ARG A 41 2.465 -12.294 -4.637 1.00 0.00 H new ATOM 0 HH11 ARG A 41 4.789 -12.049 -7.292 1.00 0.00 H new ATOM 0 HH12 ARG A 41 3.588 -11.442 -8.436 1.00 0.00 H new ATOM 0 HH21 ARG A 41 0.935 -11.516 -6.119 1.00 0.00 H new ATOM 0 HH22 ARG A 41 1.420 -11.142 -7.776 1.00 0.00 H new ATOM 568 N ASP A 42 7.499 -12.506 0.427 1.00 0.00 N ATOM 569 CA ASP A 42 8.478 -13.147 1.297 1.00 0.00 C ATOM 570 C ASP A 42 7.817 -13.662 2.571 1.00 0.00 C ATOM 571 O ASP A 42 8.236 -14.673 3.134 1.00 0.00 O ATOM 572 CB ASP A 42 9.597 -12.165 1.651 1.00 0.00 C ATOM 573 CG ASP A 42 10.467 -11.826 0.457 1.00 0.00 C ATOM 574 OD1 ASP A 42 9.928 -11.742 -0.667 1.00 0.00 O ATOM 575 OD2 ASP A 42 11.689 -11.646 0.645 1.00 0.00 O ATOM 0 H ASP A 42 7.305 -11.531 0.657 1.00 0.00 H new ATOM 0 HA ASP A 42 8.904 -13.995 0.761 1.00 0.00 H new ATOM 0 HB2 ASP A 42 9.161 -11.250 2.051 1.00 0.00 H new ATOM 0 HB3 ASP A 42 10.217 -12.593 2.439 1.00 0.00 H new ATOM 580 N GLY A 43 6.782 -12.960 3.021 1.00 0.00 N ATOM 581 CA GLY A 43 6.080 -13.362 4.224 1.00 0.00 C ATOM 582 C GLY A 43 4.880 -14.241 3.930 1.00 0.00 C ATOM 583 O GLY A 43 4.850 -15.411 4.314 1.00 0.00 O ATOM 0 H GLY A 43 6.417 -12.119 2.573 1.00 0.00 H new ATOM 0 HA2 GLY A 43 6.767 -13.898 4.880 1.00 0.00 H new ATOM 0 HA3 GLY A 43 5.752 -12.473 4.763 1.00 0.00 H new ATOM 587 N GLU A 44 3.890 -13.677 3.246 1.00 0.00 N ATOM 588 CA GLU A 44 2.682 -14.417 2.900 1.00 0.00 C ATOM 589 C GLU A 44 1.993 -13.802 1.685 1.00 0.00 C ATOM 590 O GLU A 44 0.779 -13.919 1.524 1.00 0.00 O ATOM 591 CB GLU A 44 1.718 -14.445 4.087 1.00 0.00 C ATOM 592 CG GLU A 44 0.607 -15.473 3.947 1.00 0.00 C ATOM 593 CD GLU A 44 -0.145 -15.700 5.243 1.00 0.00 C ATOM 594 OE1 GLU A 44 -1.096 -14.939 5.519 1.00 0.00 O ATOM 595 OE2 GLU A 44 0.218 -16.639 5.984 1.00 0.00 O ATOM 0 H GLU A 44 3.900 -12.710 2.920 1.00 0.00 H new ATOM 0 HA GLU A 44 2.972 -15.438 2.651 1.00 0.00 H new ATOM 0 HB2 GLU A 44 2.281 -14.653 4.997 1.00 0.00 H new ATOM 0 HB3 GLU A 44 1.274 -13.457 4.207 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -0.092 -15.144 3.178 1.00 0.00 H new ATOM 0 HG3 GLU A 44 1.032 -16.418 3.608 1.00 0.00 H new ATOM 602 N GLY A 45 2.777 -13.146 0.834 1.00 0.00 N ATOM 603 CA GLY A 45 2.222 -12.524 -0.354 1.00 0.00 C ATOM 604 C GLY A 45 1.130 -11.523 -0.031 1.00 0.00 C ATOM 605 O GLY A 45 -0.019 -11.697 -0.434 1.00 0.00 O ATOM 0 H GLY A 45 3.785 -13.035 0.946 1.00 0.00 H new ATOM 0 HA2 GLY A 45 3.019 -12.022 -0.903 1.00 0.00 H new ATOM 0 HA3 GLY A 45 1.820 -13.296 -1.010 1.00 0.00 H new ATOM 609 N VAL A 46 1.491 -10.471 0.699 1.00 0.00 N ATOM 610 CA VAL A 46 0.532 -9.439 1.075 1.00 0.00 C ATOM 611 C VAL A 46 1.052 -8.050 0.721 1.00 0.00 C ATOM 612 O VAL A 46 2.257 -7.849 0.567 1.00 0.00 O ATOM 613 CB VAL A 46 0.213 -9.487 2.583 1.00 0.00 C ATOM 614 CG1 VAL A 46 -0.980 -8.602 2.906 1.00 0.00 C ATOM 615 CG2 VAL A 46 -0.039 -10.919 3.031 1.00 0.00 C ATOM 0 H VAL A 46 2.439 -10.312 1.041 1.00 0.00 H new ATOM 0 HA VAL A 46 -0.381 -9.637 0.513 1.00 0.00 H new ATOM 0 HB VAL A 46 1.076 -9.106 3.130 1.00 0.00 H new ATOM 0 HG11 VAL A 46 -1.189 -8.649 3.975 1.00 0.00 H new ATOM 0 HG12 VAL A 46 -0.756 -7.573 2.625 1.00 0.00 H new ATOM 0 HG13 VAL A 46 -1.851 -8.948 2.350 1.00 0.00 H new ATOM 0 HG21 VAL A 46 -0.262 -10.933 4.098 1.00 0.00 H new ATOM 0 HG22 VAL A 46 -0.884 -11.330 2.478 1.00 0.00 H new ATOM 0 HG23 VAL A 46 0.848 -11.522 2.838 1.00 0.00 H new ATOM 625 N CYS A 47 0.138 -7.094 0.597 1.00 0.00 N ATOM 626 CA CYS A 47 0.506 -5.723 0.265 1.00 0.00 C ATOM 627 C CYS A 47 0.666 -4.886 1.529 1.00 0.00 C ATOM 628 O CYS A 47 -0.319 -4.522 2.172 1.00 0.00 O ATOM 629 CB CYS A 47 -0.550 -5.096 -0.647 1.00 0.00 C ATOM 630 SG CYS A 47 0.112 -3.877 -1.827 1.00 0.00 S ATOM 0 H CYS A 47 -0.863 -7.243 0.721 1.00 0.00 H new ATOM 0 HA CYS A 47 1.461 -5.744 -0.260 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -1.051 -5.889 -1.203 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -1.307 -4.613 -0.029 1.00 0.00 H new ATOM 635 N VAL A 48 1.914 -4.591 1.881 1.00 0.00 N ATOM 636 CA VAL A 48 2.210 -3.801 3.072 1.00 0.00 C ATOM 637 C VAL A 48 2.773 -2.431 2.703 1.00 0.00 C ATOM 638 O VAL A 48 3.231 -2.221 1.580 1.00 0.00 O ATOM 639 CB VAL A 48 3.214 -4.528 3.986 1.00 0.00 C ATOM 640 CG1 VAL A 48 2.595 -5.791 4.565 1.00 0.00 C ATOM 641 CG2 VAL A 48 4.490 -4.852 3.225 1.00 0.00 C ATOM 0 H VAL A 48 2.738 -4.888 1.358 1.00 0.00 H new ATOM 0 HA VAL A 48 1.269 -3.668 3.606 1.00 0.00 H new ATOM 0 HB VAL A 48 3.469 -3.865 4.813 1.00 0.00 H new ATOM 0 HG11 VAL A 48 3.320 -6.290 5.208 1.00 0.00 H new ATOM 0 HG12 VAL A 48 1.713 -5.529 5.149 1.00 0.00 H new ATOM 0 HG13 VAL A 48 2.308 -6.460 3.754 1.00 0.00 H new ATOM 0 HG21 VAL A 48 5.188 -5.365 3.887 1.00 0.00 H new ATOM 0 HG22 VAL A 48 4.254 -5.495 2.377 1.00 0.00 H new ATOM 0 HG23 VAL A 48 4.944 -3.928 2.865 1.00 0.00 H new ATOM 651 N PRO A 49 2.748 -1.475 3.650 1.00 0.00 N ATOM 652 CA PRO A 49 3.257 -0.118 3.419 1.00 0.00 C ATOM 653 C PRO A 49 4.705 -0.111 2.940 1.00 0.00 C ATOM 654 O PRO A 49 5.436 -1.085 3.126 1.00 0.00 O ATOM 655 CB PRO A 49 3.154 0.546 4.795 1.00 0.00 C ATOM 656 CG PRO A 49 2.106 -0.229 5.517 1.00 0.00 C ATOM 657 CD PRO A 49 2.218 -1.641 5.017 1.00 0.00 C ATOM 0 HA PRO A 49 2.694 0.394 2.639 1.00 0.00 H new ATOM 0 HB2 PRO A 49 4.107 0.510 5.323 1.00 0.00 H new ATOM 0 HB3 PRO A 49 2.878 1.597 4.707 1.00 0.00 H new ATOM 0 HG2 PRO A 49 2.260 -0.183 6.595 1.00 0.00 H new ATOM 0 HG3 PRO A 49 1.114 0.178 5.319 1.00 0.00 H new ATOM 0 HD2 PRO A 49 2.887 -2.236 5.639 1.00 0.00 H new ATOM 0 HD3 PRO A 49 1.252 -2.145 5.015 1.00 0.00 H new ATOM 665 N PHE A 50 5.113 0.995 2.326 1.00 0.00 N ATOM 666 CA PHE A 50 6.474 1.135 1.824 1.00 0.00 C ATOM 667 C PHE A 50 6.830 2.605 1.621 1.00 0.00 C ATOM 668 O PHE A 50 5.980 3.485 1.759 1.00 0.00 O ATOM 669 CB PHE A 50 6.641 0.369 0.511 1.00 0.00 C ATOM 670 CG PHE A 50 7.936 -0.386 0.422 1.00 0.00 C ATOM 671 CD1 PHE A 50 8.382 -1.149 1.489 1.00 0.00 C ATOM 672 CD2 PHE A 50 8.706 -0.334 -0.728 1.00 0.00 C ATOM 673 CE1 PHE A 50 9.573 -1.845 1.412 1.00 0.00 C ATOM 674 CE2 PHE A 50 9.898 -1.028 -0.812 1.00 0.00 C ATOM 675 CZ PHE A 50 10.332 -1.785 0.258 1.00 0.00 C ATOM 0 H PHE A 50 4.519 1.808 2.164 1.00 0.00 H new ATOM 0 HA PHE A 50 7.152 0.715 2.566 1.00 0.00 H new ATOM 0 HB2 PHE A 50 5.813 -0.331 0.399 1.00 0.00 H new ATOM 0 HB3 PHE A 50 6.580 1.071 -0.321 1.00 0.00 H new ATOM 0 HD1 PHE A 50 7.792 -1.200 2.392 1.00 0.00 H new ATOM 0 HD2 PHE A 50 8.371 0.256 -1.569 1.00 0.00 H new ATOM 0 HE1 PHE A 50 9.910 -2.435 2.252 1.00 0.00 H new ATOM 0 HE2 PHE A 50 10.490 -0.978 -1.714 1.00 0.00 H new ATOM 0 HZ PHE A 50 11.263 -2.329 0.194 1.00 0.00 H new ATOM 685 N ASP A 51 8.092 2.862 1.290 1.00 0.00 N ATOM 686 CA ASP A 51 8.560 4.225 1.066 1.00 0.00 C ATOM 687 C ASP A 51 8.380 5.075 2.319 1.00 0.00 C ATOM 688 O ASP A 51 7.639 4.708 3.230 1.00 0.00 O ATOM 689 CB ASP A 51 7.809 4.858 -0.107 1.00 0.00 C ATOM 690 CG ASP A 51 8.280 4.329 -1.448 1.00 0.00 C ATOM 691 OD1 ASP A 51 9.427 3.842 -1.525 1.00 0.00 O ATOM 692 OD2 ASP A 51 7.500 4.403 -2.422 1.00 0.00 O ATOM 0 H ASP A 51 8.808 2.145 1.171 1.00 0.00 H new ATOM 0 HA ASP A 51 9.623 4.183 0.828 1.00 0.00 H new ATOM 0 HB2 ASP A 51 6.742 4.665 0.002 1.00 0.00 H new ATOM 0 HB3 ASP A 51 7.942 5.939 -0.079 1.00 0.00 H new ATOM 697 N GLY A 52 9.063 6.215 2.357 1.00 0.00 N ATOM 698 CA GLY A 52 8.965 7.101 3.502 1.00 0.00 C ATOM 699 C GLY A 52 10.022 6.812 4.550 1.00 0.00 C ATOM 700 O GLY A 52 10.174 5.673 4.990 1.00 0.00 O ATOM 0 H GLY A 52 9.683 6.541 1.615 1.00 0.00 H new ATOM 0 HA2 GLY A 52 9.062 8.134 3.168 1.00 0.00 H new ATOM 0 HA3 GLY A 52 7.976 7.002 3.950 1.00 0.00 H new