USER MOD reduce.3.24.130724 H: found=0, std=0, add=473, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 470 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 Set 1.1: A 39 LYS NZ :NH3+ 173:sc= 0 (180deg=0) USER MOD Set 1.2: A 44 GLN : amide:sc= -1.46! X(o=-1.5!,f=-1.3) USER MOD Set 2.1: A 22 TYR OH : rot 180:sc= 0 USER MOD Set 2.2: A 23 GLN : amide:sc= 0 K(o=0,f=-0.7) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot -12:sc= 0.723 USER MOD Single : A 3 SER OG : rot 180:sc= -0.0764 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 ASN : amide:sc= -0.35 X(o=-0.35,f=-0.16) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0.00251 USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 GLN : amide:sc= 0.74 K(o=0.74,f=0) USER MOD Single : A 28 HIS : no HE2:sc= -6.01! C(o=-6!,f=-6.6!) USER MOD Single : A 36 THR OG1 : rot 132:sc= -0.815 USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 THR OG1 : rot 180:sc= 0 USER MOD Single : A 52 GLN : amide:sc= -5.74! C(o=-5.7!,f=-6.4!) USER MOD Single : A 53 TYR OH : rot 180:sc= 0 USER MOD Single : A 54 TYR OH : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot 180:sc= 0 USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 ASN : amide:sc= -1.75! C(o=-1.7!,f=-2.2!) USER MOD Single : A 64 SER OG : rot 180:sc= 0 USER MOD Single : A 67 SER OG : rot 180:sc= 0 USER MOD Single : A 68 SER OG : rot 34:sc= 0.163 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 22.174 -15.280 1.961 1.00 0.00 N ATOM 2 CA GLY A 1 20.964 -15.924 1.485 1.00 0.00 C ATOM 3 C GLY A 1 21.080 -17.435 1.467 1.00 0.00 C ATOM 4 O GLY A 1 21.497 -18.044 2.452 1.00 0.00 O ATOM 0 H1 GLY A 1 22.044 -14.248 1.954 1.00 0.00 H new ATOM 0 H2 GLY A 1 22.378 -15.597 2.930 1.00 0.00 H new ATOM 0 H3 GLY A 1 22.969 -15.533 1.340 1.00 0.00 H new ATOM 0 HA2 GLY A 1 20.128 -15.634 2.121 1.00 0.00 H new ATOM 0 HA3 GLY A 1 20.738 -15.568 0.480 1.00 0.00 H new ATOM 8 N SER A 2 20.708 -18.042 0.345 1.00 0.00 N ATOM 9 CA SER A 2 20.768 -19.492 0.204 1.00 0.00 C ATOM 10 C SER A 2 20.179 -20.181 1.431 1.00 0.00 C ATOM 11 O SER A 2 20.726 -21.167 1.926 1.00 0.00 O ATOM 12 CB SER A 2 22.213 -19.947 -0.006 1.00 0.00 C ATOM 13 OG SER A 2 22.956 -19.856 1.197 1.00 0.00 O ATOM 0 H SER A 2 20.362 -17.552 -0.480 1.00 0.00 H new ATOM 0 HA SER A 2 20.177 -19.772 -0.668 1.00 0.00 H new ATOM 0 HB2 SER A 2 22.225 -20.975 -0.368 1.00 0.00 H new ATOM 0 HB3 SER A 2 22.683 -19.333 -0.775 1.00 0.00 H new ATOM 0 HG SER A 2 22.447 -19.342 1.858 1.00 0.00 H new ATOM 19 N SER A 3 19.060 -19.655 1.918 1.00 0.00 N ATOM 20 CA SER A 3 18.397 -20.216 3.090 1.00 0.00 C ATOM 21 C SER A 3 17.095 -20.908 2.699 1.00 0.00 C ATOM 22 O SER A 3 16.799 -22.007 3.166 1.00 0.00 O ATOM 23 CB SER A 3 18.116 -19.118 4.117 1.00 0.00 C ATOM 24 OG SER A 3 17.163 -18.191 3.624 1.00 0.00 O ATOM 0 H SER A 3 18.593 -18.841 1.519 1.00 0.00 H new ATOM 0 HA SER A 3 19.062 -20.957 3.533 1.00 0.00 H new ATOM 0 HB2 SER A 3 17.749 -19.565 5.041 1.00 0.00 H new ATOM 0 HB3 SER A 3 19.042 -18.598 4.360 1.00 0.00 H new ATOM 0 HG SER A 3 16.999 -17.500 4.299 1.00 0.00 H new ATOM 30 N GLY A 4 16.321 -20.256 1.837 1.00 0.00 N ATOM 31 CA GLY A 4 15.060 -20.822 1.397 1.00 0.00 C ATOM 32 C GLY A 4 13.865 -20.034 1.894 1.00 0.00 C ATOM 33 O GLY A 4 13.197 -20.440 2.846 1.00 0.00 O ATOM 0 H GLY A 4 16.545 -19.346 1.436 1.00 0.00 H new ATOM 0 HA2 GLY A 4 15.041 -20.856 0.308 1.00 0.00 H new ATOM 0 HA3 GLY A 4 14.985 -21.851 1.749 1.00 0.00 H new ATOM 37 N SER A 5 13.594 -18.903 1.251 1.00 0.00 N ATOM 38 CA SER A 5 12.475 -18.052 1.637 1.00 0.00 C ATOM 39 C SER A 5 11.839 -17.402 0.413 1.00 0.00 C ATOM 40 O SER A 5 12.436 -17.361 -0.663 1.00 0.00 O ATOM 41 CB SER A 5 12.941 -16.974 2.617 1.00 0.00 C ATOM 42 OG SER A 5 13.280 -17.537 3.872 1.00 0.00 O ATOM 0 H SER A 5 14.135 -18.554 0.459 1.00 0.00 H new ATOM 0 HA SER A 5 11.727 -18.677 2.124 1.00 0.00 H new ATOM 0 HB2 SER A 5 13.804 -16.452 2.204 1.00 0.00 H new ATOM 0 HB3 SER A 5 12.153 -16.233 2.749 1.00 0.00 H new ATOM 0 HG SER A 5 13.576 -16.827 4.480 1.00 0.00 H new ATOM 48 N SER A 6 10.622 -16.894 0.585 1.00 0.00 N ATOM 49 CA SER A 6 9.902 -16.249 -0.506 1.00 0.00 C ATOM 50 C SER A 6 9.347 -14.898 -0.067 1.00 0.00 C ATOM 51 O SER A 6 8.936 -14.726 1.080 1.00 0.00 O ATOM 52 CB SER A 6 8.763 -17.146 -0.995 1.00 0.00 C ATOM 53 OG SER A 6 9.227 -18.458 -1.263 1.00 0.00 O ATOM 0 H SER A 6 10.115 -16.917 1.470 1.00 0.00 H new ATOM 0 HA SER A 6 10.603 -16.086 -1.324 1.00 0.00 H new ATOM 0 HB2 SER A 6 7.975 -17.182 -0.242 1.00 0.00 H new ATOM 0 HB3 SER A 6 8.323 -16.721 -1.897 1.00 0.00 H new ATOM 0 HG SER A 6 8.480 -19.012 -1.572 1.00 0.00 H new ATOM 59 N GLY A 7 9.338 -13.940 -0.989 1.00 0.00 N ATOM 60 CA GLY A 7 8.832 -12.615 -0.678 1.00 0.00 C ATOM 61 C GLY A 7 7.929 -12.070 -1.767 1.00 0.00 C ATOM 62 O GLY A 7 7.687 -12.735 -2.775 1.00 0.00 O ATOM 0 H GLY A 7 9.672 -14.057 -1.946 1.00 0.00 H new ATOM 0 HA2 GLY A 7 8.282 -12.651 0.262 1.00 0.00 H new ATOM 0 HA3 GLY A 7 9.671 -11.934 -0.531 1.00 0.00 H new ATOM 66 N CYS A 8 7.427 -10.857 -1.564 1.00 0.00 N ATOM 67 CA CYS A 8 6.543 -10.222 -2.534 1.00 0.00 C ATOM 68 C CYS A 8 7.198 -10.166 -3.911 1.00 0.00 C ATOM 69 O CYS A 8 8.317 -10.645 -4.099 1.00 0.00 O ATOM 70 CB CYS A 8 6.176 -8.810 -2.074 1.00 0.00 C ATOM 71 SG CYS A 8 7.518 -7.593 -2.266 1.00 0.00 S ATOM 0 H CYS A 8 7.617 -10.293 -0.735 1.00 0.00 H new ATOM 0 HA CYS A 8 5.635 -10.820 -2.607 1.00 0.00 H new ATOM 0 HB2 CYS A 8 5.308 -8.470 -2.638 1.00 0.00 H new ATOM 0 HB3 CYS A 8 5.880 -8.846 -1.026 1.00 0.00 H new ATOM 76 N VAL A 9 6.493 -9.578 -4.872 1.00 0.00 N ATOM 77 CA VAL A 9 7.005 -9.458 -6.232 1.00 0.00 C ATOM 78 C VAL A 9 7.495 -8.041 -6.511 1.00 0.00 C ATOM 79 O VAL A 9 8.210 -7.800 -7.484 1.00 0.00 O ATOM 80 CB VAL A 9 5.932 -9.832 -7.272 1.00 0.00 C ATOM 81 CG1 VAL A 9 5.490 -11.276 -7.087 1.00 0.00 C ATOM 82 CG2 VAL A 9 4.745 -8.886 -7.176 1.00 0.00 C ATOM 0 H VAL A 9 5.565 -9.177 -4.734 1.00 0.00 H new ATOM 0 HA VAL A 9 7.840 -10.153 -6.318 1.00 0.00 H new ATOM 0 HB VAL A 9 6.365 -9.734 -8.267 1.00 0.00 H new ATOM 0 HG11 VAL A 9 4.732 -11.522 -7.830 1.00 0.00 H new ATOM 0 HG12 VAL A 9 6.347 -11.938 -7.210 1.00 0.00 H new ATOM 0 HG13 VAL A 9 5.074 -11.404 -6.088 1.00 0.00 H new ATOM 0 HG21 VAL A 9 3.997 -9.165 -7.918 1.00 0.00 H new ATOM 0 HG22 VAL A 9 4.309 -8.949 -6.179 1.00 0.00 H new ATOM 0 HG23 VAL A 9 5.078 -7.865 -7.362 1.00 0.00 H new ATOM 92 N LYS A 10 7.106 -7.106 -5.651 1.00 0.00 N ATOM 93 CA LYS A 10 7.506 -5.712 -5.802 1.00 0.00 C ATOM 94 C LYS A 10 8.957 -5.514 -5.378 1.00 0.00 C ATOM 95 O LYS A 10 9.847 -5.371 -6.218 1.00 0.00 O ATOM 96 CB LYS A 10 6.593 -4.805 -4.975 1.00 0.00 C ATOM 97 CG LYS A 10 6.991 -3.340 -5.016 1.00 0.00 C ATOM 98 CD LYS A 10 6.757 -2.737 -6.390 1.00 0.00 C ATOM 99 CE LYS A 10 7.130 -1.262 -6.423 1.00 0.00 C ATOM 100 NZ LYS A 10 7.541 -0.824 -7.785 1.00 0.00 N ATOM 0 H LYS A 10 6.513 -7.289 -4.841 1.00 0.00 H new ATOM 0 HA LYS A 10 7.414 -5.446 -6.855 1.00 0.00 H new ATOM 0 HB2 LYS A 10 5.570 -4.905 -5.338 1.00 0.00 H new ATOM 0 HB3 LYS A 10 6.598 -5.145 -3.939 1.00 0.00 H new ATOM 0 HG2 LYS A 10 6.419 -2.786 -4.272 1.00 0.00 H new ATOM 0 HG3 LYS A 10 8.043 -3.240 -4.748 1.00 0.00 H new ATOM 0 HD2 LYS A 10 7.345 -3.279 -7.131 1.00 0.00 H new ATOM 0 HD3 LYS A 10 5.709 -2.855 -6.666 1.00 0.00 H new ATOM 0 HE2 LYS A 10 6.281 -0.665 -6.091 1.00 0.00 H new ATOM 0 HE3 LYS A 10 7.943 -1.077 -5.721 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 7.787 0.186 -7.765 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 8.367 -1.376 -8.092 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 6.756 -0.976 -8.450 1.00 0.00 H new ATOM 114 N CYS A 11 9.191 -5.507 -4.070 1.00 0.00 N ATOM 115 CA CYS A 11 10.534 -5.327 -3.533 1.00 0.00 C ATOM 116 C CYS A 11 11.264 -6.664 -3.434 1.00 0.00 C ATOM 117 O CYS A 11 12.480 -6.707 -3.251 1.00 0.00 O ATOM 118 CB CYS A 11 10.472 -4.665 -2.155 1.00 0.00 C ATOM 119 SG CYS A 11 9.754 -5.720 -0.855 1.00 0.00 S ATOM 0 H CYS A 11 8.467 -5.624 -3.362 1.00 0.00 H new ATOM 0 HA CYS A 11 11.086 -4.680 -4.215 1.00 0.00 H new ATOM 0 HB2 CYS A 11 11.480 -4.375 -1.857 1.00 0.00 H new ATOM 0 HB3 CYS A 11 9.886 -3.749 -2.230 1.00 0.00 H new ATOM 124 N ASN A 12 10.512 -7.753 -3.557 1.00 0.00 N ATOM 125 CA ASN A 12 11.086 -9.091 -3.481 1.00 0.00 C ATOM 126 C ASN A 12 11.655 -9.361 -2.091 1.00 0.00 C ATOM 127 O ASN A 12 12.814 -9.751 -1.947 1.00 0.00 O ATOM 128 CB ASN A 12 12.183 -9.258 -4.534 1.00 0.00 C ATOM 129 CG ASN A 12 12.628 -10.701 -4.682 1.00 0.00 C ATOM 130 OD1 ASN A 12 13.818 -11.005 -4.611 1.00 0.00 O ATOM 131 ND2 ASN A 12 11.669 -11.597 -4.889 1.00 0.00 N ATOM 0 H ASN A 12 9.504 -7.735 -3.710 1.00 0.00 H new ATOM 0 HA ASN A 12 10.292 -9.812 -3.675 1.00 0.00 H new ATOM 0 HB2 ASN A 12 11.820 -8.892 -5.494 1.00 0.00 H new ATOM 0 HB3 ASN A 12 13.040 -8.642 -4.262 1.00 0.00 H new ATOM 0 HD21 ASN A 12 11.907 -12.583 -4.996 1.00 0.00 H new ATOM 0 HD22 ASN A 12 10.695 -11.299 -4.941 1.00 0.00 H new ATOM 138 N LYS A 13 10.831 -9.151 -1.070 1.00 0.00 N ATOM 139 CA LYS A 13 11.250 -9.373 0.309 1.00 0.00 C ATOM 140 C LYS A 13 10.239 -10.241 1.052 1.00 0.00 C ATOM 141 O LYS A 13 9.042 -10.195 0.770 1.00 0.00 O ATOM 142 CB LYS A 13 11.419 -8.036 1.034 1.00 0.00 C ATOM 143 CG LYS A 13 12.571 -7.199 0.505 1.00 0.00 C ATOM 144 CD LYS A 13 13.117 -6.265 1.572 1.00 0.00 C ATOM 145 CE LYS A 13 14.495 -5.739 1.199 1.00 0.00 C ATOM 146 NZ LYS A 13 14.809 -4.462 1.899 1.00 0.00 N ATOM 0 H LYS A 13 9.869 -8.827 -1.171 1.00 0.00 H new ATOM 0 HA LYS A 13 12.207 -9.894 0.292 1.00 0.00 H new ATOM 0 HB2 LYS A 13 10.495 -7.465 0.945 1.00 0.00 H new ATOM 0 HB3 LYS A 13 11.576 -8.225 2.096 1.00 0.00 H new ATOM 0 HG2 LYS A 13 13.367 -7.855 0.152 1.00 0.00 H new ATOM 0 HG3 LYS A 13 12.235 -6.616 -0.353 1.00 0.00 H new ATOM 0 HD2 LYS A 13 12.432 -5.428 1.710 1.00 0.00 H new ATOM 0 HD3 LYS A 13 13.173 -6.792 2.525 1.00 0.00 H new ATOM 0 HE2 LYS A 13 15.249 -6.485 1.449 1.00 0.00 H new ATOM 0 HE3 LYS A 13 14.545 -5.584 0.121 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 15.756 -4.136 1.619 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 14.104 -3.742 1.640 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 14.786 -4.615 2.927 1.00 0.00 H new ATOM 160 N ALA A 14 10.728 -11.031 2.002 1.00 0.00 N ATOM 161 CA ALA A 14 9.867 -11.906 2.787 1.00 0.00 C ATOM 162 C ALA A 14 8.631 -11.162 3.280 1.00 0.00 C ATOM 163 O ALA A 14 8.711 -9.995 3.666 1.00 0.00 O ATOM 164 CB ALA A 14 10.638 -12.490 3.961 1.00 0.00 C ATOM 0 H ALA A 14 11.717 -11.083 2.247 1.00 0.00 H new ATOM 0 HA ALA A 14 9.535 -12.721 2.144 1.00 0.00 H new ATOM 0 HB1 ALA A 14 9.983 -13.142 4.539 1.00 0.00 H new ATOM 0 HB2 ALA A 14 11.486 -13.065 3.589 1.00 0.00 H new ATOM 0 HB3 ALA A 14 10.999 -11.682 4.597 1.00 0.00 H new ATOM 170 N ILE A 15 7.490 -11.843 3.263 1.00 0.00 N ATOM 171 CA ILE A 15 6.238 -11.245 3.709 1.00 0.00 C ATOM 172 C ILE A 15 5.966 -11.568 5.175 1.00 0.00 C ATOM 173 O ILE A 15 6.099 -12.714 5.605 1.00 0.00 O ATOM 174 CB ILE A 15 5.048 -11.730 2.859 1.00 0.00 C ATOM 175 CG1 ILE A 15 5.182 -11.225 1.421 1.00 0.00 C ATOM 176 CG2 ILE A 15 3.735 -11.263 3.471 1.00 0.00 C ATOM 177 CD1 ILE A 15 4.133 -11.783 0.485 1.00 0.00 C ATOM 0 H ILE A 15 7.407 -12.809 2.945 1.00 0.00 H new ATOM 0 HA ILE A 15 6.343 -10.167 3.590 1.00 0.00 H new ATOM 0 HB ILE A 15 5.051 -12.820 2.843 1.00 0.00 H new ATOM 0 HG12 ILE A 15 5.117 -10.137 1.419 1.00 0.00 H new ATOM 0 HG13 ILE A 15 6.170 -11.486 1.043 1.00 0.00 H new ATOM 0 HG21 ILE A 15 2.904 -11.613 2.859 1.00 0.00 H new ATOM 0 HG22 ILE A 15 3.639 -11.667 4.479 1.00 0.00 H new ATOM 0 HG23 ILE A 15 3.720 -10.174 3.514 1.00 0.00 H new ATOM 0 HD11 ILE A 15 4.289 -11.382 -0.517 1.00 0.00 H new ATOM 0 HD12 ILE A 15 4.211 -12.870 0.457 1.00 0.00 H new ATOM 0 HD13 ILE A 15 3.142 -11.499 0.839 1.00 0.00 H new ATOM 189 N THR A 16 5.582 -10.549 5.938 1.00 0.00 N ATOM 190 CA THR A 16 5.291 -10.723 7.355 1.00 0.00 C ATOM 191 C THR A 16 4.269 -11.834 7.574 1.00 0.00 C ATOM 192 O THR A 16 3.642 -12.308 6.627 1.00 0.00 O ATOM 193 CB THR A 16 4.759 -9.421 7.984 1.00 0.00 C ATOM 194 OG1 THR A 16 5.580 -8.317 7.591 1.00 0.00 O ATOM 195 CG2 THR A 16 4.732 -9.525 9.501 1.00 0.00 C ATOM 0 H THR A 16 5.465 -9.595 5.598 1.00 0.00 H new ATOM 0 HA THR A 16 6.229 -10.995 7.839 1.00 0.00 H new ATOM 0 HB THR A 16 3.741 -9.261 7.629 1.00 0.00 H new ATOM 0 HG1 THR A 16 5.235 -7.493 7.993 1.00 0.00 H new ATOM 0 HG21 THR A 16 4.353 -8.594 9.923 1.00 0.00 H new ATOM 0 HG22 THR A 16 4.083 -10.349 9.798 1.00 0.00 H new ATOM 0 HG23 THR A 16 5.741 -9.707 9.871 1.00 0.00 H new ATOM 203 N SER A 17 4.107 -12.244 8.828 1.00 0.00 N ATOM 204 CA SER A 17 3.163 -13.301 9.170 1.00 0.00 C ATOM 205 C SER A 17 1.735 -12.764 9.206 1.00 0.00 C ATOM 206 O SER A 17 0.944 -13.131 10.074 1.00 0.00 O ATOM 207 CB SER A 17 3.523 -13.916 10.524 1.00 0.00 C ATOM 208 OG SER A 17 3.139 -15.279 10.583 1.00 0.00 O ATOM 0 H SER A 17 4.617 -11.860 9.624 1.00 0.00 H new ATOM 0 HA SER A 17 3.223 -14.071 8.401 1.00 0.00 H new ATOM 0 HB2 SER A 17 4.596 -13.830 10.692 1.00 0.00 H new ATOM 0 HB3 SER A 17 3.030 -13.361 11.322 1.00 0.00 H new ATOM 0 HG SER A 17 3.381 -15.650 11.457 1.00 0.00 H new ATOM 214 N GLY A 18 1.413 -11.893 8.255 1.00 0.00 N ATOM 215 CA GLY A 18 0.082 -11.319 8.195 1.00 0.00 C ATOM 216 C GLY A 18 -0.017 -10.186 7.193 1.00 0.00 C ATOM 217 O GLY A 18 -0.659 -9.170 7.455 1.00 0.00 O ATOM 0 H GLY A 18 2.050 -11.575 7.525 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -0.634 -12.097 7.931 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -0.197 -10.952 9.183 1.00 0.00 H new ATOM 221 N GLY A 19 0.624 -10.359 6.040 1.00 0.00 N ATOM 222 CA GLY A 19 0.595 -9.334 5.014 1.00 0.00 C ATOM 223 C GLY A 19 -0.691 -9.354 4.211 1.00 0.00 C ATOM 224 O GLY A 19 -1.768 -9.591 4.758 1.00 0.00 O ATOM 0 H GLY A 19 1.163 -11.191 5.799 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.714 -8.355 5.479 1.00 0.00 H new ATOM 0 HA3 GLY A 19 1.442 -9.473 4.342 1.00 0.00 H new ATOM 228 N ILE A 20 -0.579 -9.102 2.911 1.00 0.00 N ATOM 229 CA ILE A 20 -1.742 -9.091 2.033 1.00 0.00 C ATOM 230 C ILE A 20 -1.448 -9.816 0.723 1.00 0.00 C ATOM 231 O ILE A 20 -0.293 -10.088 0.396 1.00 0.00 O ATOM 232 CB ILE A 20 -2.197 -7.654 1.719 1.00 0.00 C ATOM 233 CG1 ILE A 20 -1.067 -6.872 1.047 1.00 0.00 C ATOM 234 CG2 ILE A 20 -2.649 -6.952 2.992 1.00 0.00 C ATOM 235 CD1 ILE A 20 -1.544 -5.653 0.289 1.00 0.00 C ATOM 0 H ILE A 20 0.305 -8.903 2.443 1.00 0.00 H new ATOM 0 HA ILE A 20 -2.542 -9.609 2.562 1.00 0.00 H new ATOM 0 HB ILE A 20 -3.041 -7.699 1.031 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -0.350 -6.560 1.807 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -0.537 -7.532 0.361 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -2.968 -5.937 2.754 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -3.481 -7.500 3.434 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -1.822 -6.916 3.701 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -0.690 -5.147 -0.161 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -2.238 -5.960 -0.493 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -2.048 -4.972 0.975 1.00 0.00 H new ATOM 247 N THR A 21 -2.503 -10.125 -0.025 1.00 0.00 N ATOM 248 CA THR A 21 -2.359 -10.818 -1.299 1.00 0.00 C ATOM 249 C THR A 21 -3.211 -10.162 -2.380 1.00 0.00 C ATOM 250 O THR A 21 -4.421 -10.005 -2.221 1.00 0.00 O ATOM 251 CB THR A 21 -2.755 -12.302 -1.180 1.00 0.00 C ATOM 252 OG1 THR A 21 -1.932 -12.951 -0.204 1.00 0.00 O ATOM 253 CG2 THR A 21 -2.616 -13.008 -2.520 1.00 0.00 C ATOM 0 H THR A 21 -3.466 -9.906 0.230 1.00 0.00 H new ATOM 0 HA THR A 21 -1.307 -10.752 -1.578 1.00 0.00 H new ATOM 0 HB THR A 21 -3.798 -12.354 -0.867 1.00 0.00 H new ATOM 0 HG1 THR A 21 -2.191 -13.894 -0.133 1.00 0.00 H new ATOM 0 HG21 THR A 21 -2.901 -14.054 -2.411 1.00 0.00 H new ATOM 0 HG22 THR A 21 -3.266 -12.529 -3.253 1.00 0.00 H new ATOM 0 HG23 THR A 21 -1.581 -12.947 -2.858 1.00 0.00 H new ATOM 261 N TYR A 22 -2.571 -9.781 -3.480 1.00 0.00 N ATOM 262 CA TYR A 22 -3.270 -9.140 -4.588 1.00 0.00 C ATOM 263 C TYR A 22 -3.289 -10.045 -5.816 1.00 0.00 C ATOM 264 O TYR A 22 -2.284 -10.670 -6.155 1.00 0.00 O ATOM 265 CB TYR A 22 -2.607 -7.806 -4.933 1.00 0.00 C ATOM 266 CG TYR A 22 -3.104 -7.199 -6.226 1.00 0.00 C ATOM 267 CD1 TYR A 22 -4.327 -6.542 -6.282 1.00 0.00 C ATOM 268 CD2 TYR A 22 -2.352 -7.284 -7.391 1.00 0.00 C ATOM 269 CE1 TYR A 22 -4.786 -5.986 -7.460 1.00 0.00 C ATOM 270 CE2 TYR A 22 -2.802 -6.730 -8.573 1.00 0.00 C ATOM 271 CZ TYR A 22 -4.020 -6.083 -8.603 1.00 0.00 C ATOM 272 OH TYR A 22 -4.473 -5.531 -9.780 1.00 0.00 O ATOM 0 H TYR A 22 -1.569 -9.905 -3.628 1.00 0.00 H new ATOM 0 HA TYR A 22 -4.299 -8.957 -4.278 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -2.782 -7.102 -4.120 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -1.529 -7.952 -5.001 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -4.929 -6.465 -5.389 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -1.399 -7.792 -7.372 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -5.739 -5.478 -7.486 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -2.204 -6.803 -9.469 1.00 0.00 H new ATOM 0 HH TYR A 22 -3.814 -5.686 -10.489 1.00 0.00 H new ATOM 282 N GLN A 23 -4.439 -10.107 -6.479 1.00 0.00 N ATOM 283 CA GLN A 23 -4.589 -10.935 -7.670 1.00 0.00 C ATOM 284 C GLN A 23 -3.917 -12.291 -7.480 1.00 0.00 C ATOM 285 O GLN A 23 -3.254 -12.799 -8.384 1.00 0.00 O ATOM 286 CB GLN A 23 -3.996 -10.225 -8.888 1.00 0.00 C ATOM 287 CG GLN A 23 -4.988 -9.331 -9.614 1.00 0.00 C ATOM 288 CD GLN A 23 -4.418 -8.741 -10.889 1.00 0.00 C ATOM 289 OE1 GLN A 23 -3.203 -8.721 -11.088 1.00 0.00 O ATOM 290 NE2 GLN A 23 -5.294 -8.255 -11.761 1.00 0.00 N ATOM 0 H GLN A 23 -5.280 -9.595 -6.212 1.00 0.00 H new ATOM 0 HA GLN A 23 -5.654 -11.099 -7.836 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -3.144 -9.624 -8.569 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -3.616 -10.972 -9.584 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -5.883 -9.906 -9.853 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -5.296 -8.523 -8.950 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -6.292 -8.292 -11.555 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -4.968 -7.845 -12.636 1.00 0.00 H new ATOM 299 N ASP A 24 -4.093 -12.871 -6.298 1.00 0.00 N ATOM 300 CA ASP A 24 -3.504 -14.169 -5.989 1.00 0.00 C ATOM 301 C ASP A 24 -1.980 -14.100 -6.038 1.00 0.00 C ATOM 302 O ASP A 24 -1.324 -15.020 -6.527 1.00 0.00 O ATOM 303 CB ASP A 24 -4.011 -15.229 -6.967 1.00 0.00 C ATOM 304 CG ASP A 24 -3.926 -16.631 -6.397 1.00 0.00 C ATOM 305 OD1 ASP A 24 -2.796 -17.133 -6.218 1.00 0.00 O ATOM 306 OD2 ASP A 24 -4.990 -17.227 -6.127 1.00 0.00 O ATOM 0 H ASP A 24 -4.638 -12.463 -5.538 1.00 0.00 H new ATOM 0 HA ASP A 24 -3.805 -14.446 -4.978 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -5.045 -15.010 -7.232 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -3.429 -15.178 -7.887 1.00 0.00 H new ATOM 311 N GLN A 25 -1.426 -13.004 -5.530 1.00 0.00 N ATOM 312 CA GLN A 25 0.020 -12.815 -5.519 1.00 0.00 C ATOM 313 C GLN A 25 0.470 -12.135 -4.231 1.00 0.00 C ATOM 314 O GLN A 25 -0.250 -11.328 -3.642 1.00 0.00 O ATOM 315 CB GLN A 25 0.457 -11.985 -6.728 1.00 0.00 C ATOM 316 CG GLN A 25 0.312 -12.717 -8.052 1.00 0.00 C ATOM 317 CD GLN A 25 1.439 -13.700 -8.303 1.00 0.00 C ATOM 318 OE1 GLN A 25 2.475 -13.344 -8.864 1.00 0.00 O ATOM 319 NE2 GLN A 25 1.242 -14.945 -7.885 1.00 0.00 N ATOM 0 H GLN A 25 -1.956 -12.234 -5.121 1.00 0.00 H new ATOM 0 HA GLN A 25 0.490 -13.797 -5.573 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -0.133 -11.069 -6.762 1.00 0.00 H new ATOM 0 HB3 GLN A 25 1.498 -11.689 -6.598 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -0.639 -13.249 -8.066 1.00 0.00 H new ATOM 0 HG3 GLN A 25 0.282 -11.990 -8.863 1.00 0.00 H new ATOM 0 HE21 GLN A 25 0.367 -15.196 -7.424 1.00 0.00 H new ATOM 0 HE22 GLN A 25 1.966 -15.650 -8.025 1.00 0.00 H new ATOM 328 N PRO A 26 1.689 -12.467 -3.780 1.00 0.00 N ATOM 329 CA PRO A 26 2.262 -11.899 -2.556 1.00 0.00 C ATOM 330 C PRO A 26 2.615 -10.424 -2.712 1.00 0.00 C ATOM 331 O PRO A 26 3.499 -10.066 -3.489 1.00 0.00 O ATOM 332 CB PRO A 26 3.529 -12.731 -2.338 1.00 0.00 C ATOM 333 CG PRO A 26 3.898 -13.221 -3.696 1.00 0.00 C ATOM 334 CD PRO A 26 2.601 -13.422 -4.430 1.00 0.00 C ATOM 0 HA PRO A 26 1.561 -11.937 -1.722 1.00 0.00 H new ATOM 0 HB2 PRO A 26 4.328 -12.130 -1.903 1.00 0.00 H new ATOM 0 HB3 PRO A 26 3.346 -13.560 -1.654 1.00 0.00 H new ATOM 0 HG2 PRO A 26 4.531 -12.500 -4.213 1.00 0.00 H new ATOM 0 HG3 PRO A 26 4.461 -14.153 -3.635 1.00 0.00 H new ATOM 0 HD2 PRO A 26 2.706 -13.216 -5.495 1.00 0.00 H new ATOM 0 HD3 PRO A 26 2.242 -14.447 -4.338 1.00 0.00 H new ATOM 342 N TRP A 27 1.917 -9.572 -1.968 1.00 0.00 N ATOM 343 CA TRP A 27 2.158 -8.135 -2.023 1.00 0.00 C ATOM 344 C TRP A 27 2.253 -7.544 -0.621 1.00 0.00 C ATOM 345 O TRP A 27 1.632 -8.045 0.317 1.00 0.00 O ATOM 346 CB TRP A 27 1.043 -7.441 -2.808 1.00 0.00 C ATOM 347 CG TRP A 27 1.225 -7.519 -4.294 1.00 0.00 C ATOM 348 CD1 TRP A 27 0.868 -8.555 -5.110 1.00 0.00 C ATOM 349 CD2 TRP A 27 1.809 -6.522 -5.139 1.00 0.00 C ATOM 350 NE1 TRP A 27 1.196 -8.261 -6.411 1.00 0.00 N ATOM 351 CE2 TRP A 27 1.774 -7.020 -6.456 1.00 0.00 C ATOM 352 CE3 TRP A 27 2.357 -5.257 -4.912 1.00 0.00 C ATOM 353 CZ2 TRP A 27 2.266 -6.297 -7.539 1.00 0.00 C ATOM 354 CZ3 TRP A 27 2.846 -4.540 -5.988 1.00 0.00 C ATOM 355 CH2 TRP A 27 2.797 -5.061 -7.288 1.00 0.00 C ATOM 0 H TRP A 27 1.180 -9.852 -1.320 1.00 0.00 H new ATOM 0 HA TRP A 27 3.108 -7.970 -2.531 1.00 0.00 H new ATOM 0 HB2 TRP A 27 0.087 -7.892 -2.542 1.00 0.00 H new ATOM 0 HB3 TRP A 27 0.996 -6.394 -2.509 1.00 0.00 H new ATOM 0 HD1 TRP A 27 0.398 -9.470 -4.781 1.00 0.00 H new ATOM 0 HE1 TRP A 27 1.035 -8.869 -7.214 1.00 0.00 H new ATOM 0 HE3 TRP A 27 2.398 -4.847 -3.914 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 2.230 -6.697 -8.541 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 3.273 -3.562 -5.824 1.00 0.00 H new ATOM 0 HH2 TRP A 27 3.186 -4.476 -8.108 1.00 0.00 H new ATOM 366 N HIS A 28 3.033 -6.477 -0.485 1.00 0.00 N ATOM 367 CA HIS A 28 3.208 -5.818 0.805 1.00 0.00 C ATOM 368 C HIS A 28 2.279 -4.614 0.930 1.00 0.00 C ATOM 369 O HIS A 28 1.765 -4.108 -0.067 1.00 0.00 O ATOM 370 CB HIS A 28 4.661 -5.375 0.982 1.00 0.00 C ATOM 371 CG HIS A 28 5.621 -6.516 1.127 1.00 0.00 C ATOM 372 ND1 HIS A 28 6.964 -6.341 1.388 1.00 0.00 N ATOM 373 CD2 HIS A 28 5.426 -7.853 1.047 1.00 0.00 C ATOM 374 CE1 HIS A 28 7.553 -7.521 1.461 1.00 0.00 C ATOM 375 NE2 HIS A 28 6.641 -8.455 1.258 1.00 0.00 N ATOM 0 H HIS A 28 3.554 -6.050 -1.251 1.00 0.00 H new ATOM 0 HA HIS A 28 2.956 -6.533 1.588 1.00 0.00 H new ATOM 0 HB2 HIS A 28 4.955 -4.770 0.124 1.00 0.00 H new ATOM 0 HB3 HIS A 28 4.733 -4.736 1.862 1.00 0.00 H new ATOM 0 HD1 HIS A 28 7.430 -5.441 1.506 1.00 0.00 H new ATOM 0 HD2 HIS A 28 4.489 -8.353 0.853 1.00 0.00 H new ATOM 0 HE1 HIS A 28 8.602 -7.693 1.654 1.00 0.00 H new ATOM 383 N ALA A 29 2.068 -4.162 2.162 1.00 0.00 N ATOM 384 CA ALA A 29 1.202 -3.017 2.417 1.00 0.00 C ATOM 385 C ALA A 29 1.779 -1.745 1.806 1.00 0.00 C ATOM 386 O ALA A 29 1.039 -0.841 1.417 1.00 0.00 O ATOM 387 CB ALA A 29 0.991 -2.838 3.913 1.00 0.00 C ATOM 0 H ALA A 29 2.485 -4.571 2.999 1.00 0.00 H new ATOM 0 HA ALA A 29 0.238 -3.210 1.946 1.00 0.00 H new ATOM 0 HB1 ALA A 29 0.343 -1.980 4.089 1.00 0.00 H new ATOM 0 HB2 ALA A 29 0.527 -3.734 4.325 1.00 0.00 H new ATOM 0 HB3 ALA A 29 1.953 -2.672 4.399 1.00 0.00 H new ATOM 393 N ASP A 30 3.103 -1.681 1.726 1.00 0.00 N ATOM 394 CA ASP A 30 3.780 -0.518 1.161 1.00 0.00 C ATOM 395 C ASP A 30 4.029 -0.706 -0.332 1.00 0.00 C ATOM 396 O ASP A 30 4.134 0.265 -1.082 1.00 0.00 O ATOM 397 CB ASP A 30 5.105 -0.272 1.885 1.00 0.00 C ATOM 398 CG ASP A 30 4.928 -0.133 3.384 1.00 0.00 C ATOM 399 OD1 ASP A 30 4.529 -1.126 4.028 1.00 0.00 O ATOM 400 OD2 ASP A 30 5.189 0.967 3.914 1.00 0.00 O ATOM 0 H ASP A 30 3.730 -2.420 2.045 1.00 0.00 H new ATOM 0 HA ASP A 30 3.134 0.349 1.296 1.00 0.00 H new ATOM 0 HB2 ASP A 30 5.788 -1.096 1.677 1.00 0.00 H new ATOM 0 HB3 ASP A 30 5.568 0.633 1.491 1.00 0.00 H new ATOM 405 N CYS A 31 4.123 -1.962 -0.757 1.00 0.00 N ATOM 406 CA CYS A 31 4.361 -2.278 -2.160 1.00 0.00 C ATOM 407 C CYS A 31 3.057 -2.257 -2.952 1.00 0.00 C ATOM 408 O CYS A 31 3.059 -2.071 -4.169 1.00 0.00 O ATOM 409 CB CYS A 31 5.027 -3.650 -2.289 1.00 0.00 C ATOM 410 SG CYS A 31 6.722 -3.719 -1.625 1.00 0.00 S ATOM 0 H CYS A 31 4.038 -2.777 -0.150 1.00 0.00 H new ATOM 0 HA CYS A 31 5.026 -1.518 -2.570 1.00 0.00 H new ATOM 0 HB2 CYS A 31 4.415 -4.389 -1.772 1.00 0.00 H new ATOM 0 HB3 CYS A 31 5.049 -3.934 -3.341 1.00 0.00 H new ATOM 415 N PHE A 32 1.943 -2.450 -2.252 1.00 0.00 N ATOM 416 CA PHE A 32 0.631 -2.454 -2.888 1.00 0.00 C ATOM 417 C PHE A 32 0.090 -1.034 -3.029 1.00 0.00 C ATOM 418 O PHE A 32 -1.121 -0.821 -3.077 1.00 0.00 O ATOM 419 CB PHE A 32 -0.348 -3.308 -2.080 1.00 0.00 C ATOM 420 CG PHE A 32 -1.663 -3.528 -2.772 1.00 0.00 C ATOM 421 CD1 PHE A 32 -1.710 -4.097 -4.034 1.00 0.00 C ATOM 422 CD2 PHE A 32 -2.852 -3.165 -2.160 1.00 0.00 C ATOM 423 CE1 PHE A 32 -2.919 -4.301 -4.674 1.00 0.00 C ATOM 424 CE2 PHE A 32 -4.064 -3.367 -2.794 1.00 0.00 C ATOM 425 CZ PHE A 32 -4.097 -3.935 -4.053 1.00 0.00 C ATOM 0 H PHE A 32 1.923 -2.606 -1.244 1.00 0.00 H new ATOM 0 HA PHE A 32 0.739 -2.883 -3.884 1.00 0.00 H new ATOM 0 HB2 PHE A 32 0.111 -4.275 -1.873 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -0.528 -2.828 -1.118 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -0.792 -4.385 -4.524 1.00 0.00 H new ATOM 0 HD2 PHE A 32 -2.832 -2.719 -1.177 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -2.942 -4.746 -5.658 1.00 0.00 H new ATOM 0 HE2 PHE A 32 -4.984 -3.081 -2.306 1.00 0.00 H new ATOM 0 HZ PHE A 32 -5.042 -4.093 -4.551 1.00 0.00 H new ATOM 435 N VAL A 33 0.998 -0.065 -3.093 1.00 0.00 N ATOM 436 CA VAL A 33 0.613 1.335 -3.228 1.00 0.00 C ATOM 437 C VAL A 33 0.805 1.822 -4.660 1.00 0.00 C ATOM 438 O VAL A 33 1.588 1.252 -5.421 1.00 0.00 O ATOM 439 CB VAL A 33 1.426 2.234 -2.278 1.00 0.00 C ATOM 440 CG1 VAL A 33 1.192 1.832 -0.830 1.00 0.00 C ATOM 441 CG2 VAL A 33 2.906 2.174 -2.624 1.00 0.00 C ATOM 0 H VAL A 33 2.005 -0.224 -3.054 1.00 0.00 H new ATOM 0 HA VAL A 33 -0.442 1.400 -2.964 1.00 0.00 H new ATOM 0 HB VAL A 33 1.088 3.263 -2.403 1.00 0.00 H new ATOM 0 HG11 VAL A 33 1.775 2.479 -0.174 1.00 0.00 H new ATOM 0 HG12 VAL A 33 0.133 1.932 -0.591 1.00 0.00 H new ATOM 0 HG13 VAL A 33 1.500 0.796 -0.686 1.00 0.00 H new ATOM 0 HG21 VAL A 33 3.465 2.815 -1.943 1.00 0.00 H new ATOM 0 HG22 VAL A 33 3.260 1.148 -2.529 1.00 0.00 H new ATOM 0 HG23 VAL A 33 3.054 2.516 -3.648 1.00 0.00 H new ATOM 451 N CYS A 34 0.087 2.879 -5.021 1.00 0.00 N ATOM 452 CA CYS A 34 0.177 3.445 -6.362 1.00 0.00 C ATOM 453 C CYS A 34 1.618 3.814 -6.700 1.00 0.00 C ATOM 454 O CYS A 34 2.418 4.115 -5.814 1.00 0.00 O ATOM 455 CB CYS A 34 -0.719 4.680 -6.478 1.00 0.00 C ATOM 456 SG CYS A 34 -0.052 6.162 -5.655 1.00 0.00 S ATOM 0 H CYS A 34 -0.565 3.362 -4.403 1.00 0.00 H new ATOM 0 HA CYS A 34 -0.162 2.691 -7.072 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -0.877 4.903 -7.533 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -1.695 4.449 -6.052 1.00 0.00 H new ATOM 461 N VAL A 35 1.942 3.790 -7.989 1.00 0.00 N ATOM 462 CA VAL A 35 3.286 4.123 -8.446 1.00 0.00 C ATOM 463 C VAL A 35 3.421 5.619 -8.711 1.00 0.00 C ATOM 464 O VAL A 35 4.125 6.037 -9.631 1.00 0.00 O ATOM 465 CB VAL A 35 3.651 3.351 -9.728 1.00 0.00 C ATOM 466 CG1 VAL A 35 3.648 1.852 -9.468 1.00 0.00 C ATOM 467 CG2 VAL A 35 2.693 3.707 -10.855 1.00 0.00 C ATOM 0 H VAL A 35 1.292 3.543 -8.735 1.00 0.00 H new ATOM 0 HA VAL A 35 3.972 3.834 -7.650 1.00 0.00 H new ATOM 0 HB VAL A 35 4.657 3.641 -10.032 1.00 0.00 H new ATOM 0 HG11 VAL A 35 3.908 1.323 -10.385 1.00 0.00 H new ATOM 0 HG12 VAL A 35 4.378 1.616 -8.693 1.00 0.00 H new ATOM 0 HG13 VAL A 35 2.656 1.542 -9.139 1.00 0.00 H new ATOM 0 HG21 VAL A 35 2.966 3.153 -11.753 1.00 0.00 H new ATOM 0 HG22 VAL A 35 1.675 3.447 -10.563 1.00 0.00 H new ATOM 0 HG23 VAL A 35 2.751 4.776 -11.057 1.00 0.00 H new ATOM 477 N THR A 36 2.743 6.422 -7.897 1.00 0.00 N ATOM 478 CA THR A 36 2.786 7.871 -8.043 1.00 0.00 C ATOM 479 C THR A 36 3.100 8.549 -6.714 1.00 0.00 C ATOM 480 O THR A 36 4.220 9.007 -6.488 1.00 0.00 O ATOM 481 CB THR A 36 1.453 8.421 -8.585 1.00 0.00 C ATOM 482 OG1 THR A 36 1.127 7.783 -9.824 1.00 0.00 O ATOM 483 CG2 THR A 36 1.532 9.927 -8.789 1.00 0.00 C ATOM 0 H THR A 36 2.157 6.093 -7.130 1.00 0.00 H new ATOM 0 HA THR A 36 3.579 8.093 -8.757 1.00 0.00 H new ATOM 0 HB THR A 36 0.674 8.210 -7.853 1.00 0.00 H new ATOM 0 HG1 THR A 36 0.197 7.476 -9.799 1.00 0.00 H new ATOM 0 HG21 THR A 36 0.579 10.293 -9.172 1.00 0.00 H new ATOM 0 HG22 THR A 36 1.751 10.412 -7.838 1.00 0.00 H new ATOM 0 HG23 THR A 36 2.323 10.156 -9.503 1.00 0.00 H new ATOM 491 N CYS A 37 2.104 8.608 -5.836 1.00 0.00 N ATOM 492 CA CYS A 37 2.274 9.229 -4.528 1.00 0.00 C ATOM 493 C CYS A 37 2.559 8.178 -3.459 1.00 0.00 C ATOM 494 O CYS A 37 2.845 8.509 -2.309 1.00 0.00 O ATOM 495 CB CYS A 37 1.023 10.027 -4.153 1.00 0.00 C ATOM 496 SG CYS A 37 -0.418 8.995 -3.732 1.00 0.00 S ATOM 0 H CYS A 37 1.171 8.233 -6.007 1.00 0.00 H new ATOM 0 HA CYS A 37 3.127 9.906 -4.583 1.00 0.00 H new ATOM 0 HB2 CYS A 37 1.256 10.670 -3.305 1.00 0.00 H new ATOM 0 HB3 CYS A 37 0.758 10.680 -4.985 1.00 0.00 H new ATOM 501 N SER A 38 2.480 6.910 -3.849 1.00 0.00 N ATOM 502 CA SER A 38 2.726 5.809 -2.924 1.00 0.00 C ATOM 503 C SER A 38 1.654 5.761 -1.840 1.00 0.00 C ATOM 504 O SER A 38 1.959 5.762 -0.647 1.00 0.00 O ATOM 505 CB SER A 38 4.109 5.953 -2.284 1.00 0.00 C ATOM 506 OG SER A 38 5.118 6.072 -3.272 1.00 0.00 O ATOM 0 H SER A 38 2.248 6.619 -4.799 1.00 0.00 H new ATOM 0 HA SER A 38 2.689 4.877 -3.488 1.00 0.00 H new ATOM 0 HB2 SER A 38 4.124 6.830 -1.637 1.00 0.00 H new ATOM 0 HB3 SER A 38 4.313 5.088 -1.653 1.00 0.00 H new ATOM 0 HG SER A 38 5.992 6.164 -2.838 1.00 0.00 H new ATOM 512 N LYS A 39 0.395 5.718 -2.263 1.00 0.00 N ATOM 513 CA LYS A 39 -0.725 5.667 -1.331 1.00 0.00 C ATOM 514 C LYS A 39 -1.223 4.236 -1.156 1.00 0.00 C ATOM 515 O LYS A 39 -1.435 3.518 -2.133 1.00 0.00 O ATOM 516 CB LYS A 39 -1.866 6.559 -1.824 1.00 0.00 C ATOM 517 CG LYS A 39 -3.136 6.432 -1.001 1.00 0.00 C ATOM 518 CD LYS A 39 -4.114 7.555 -1.307 1.00 0.00 C ATOM 519 CE LYS A 39 -5.000 7.864 -0.110 1.00 0.00 C ATOM 520 NZ LYS A 39 -6.250 7.056 -0.122 1.00 0.00 N ATOM 0 H LYS A 39 0.125 5.717 -3.247 1.00 0.00 H new ATOM 0 HA LYS A 39 -0.378 6.032 -0.365 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -1.536 7.598 -1.810 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -2.089 6.310 -2.861 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -3.608 5.471 -1.205 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -2.886 6.445 0.060 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -3.563 8.451 -1.594 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -4.735 7.276 -2.158 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -4.449 7.667 0.810 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -5.253 8.924 -0.109 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -6.769 7.207 0.766 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -6.844 7.347 -0.924 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -6.011 6.048 -0.216 1.00 0.00 H new ATOM 534 N LYS A 40 -1.409 3.828 0.095 1.00 0.00 N ATOM 535 CA LYS A 40 -1.886 2.484 0.398 1.00 0.00 C ATOM 536 C LYS A 40 -3.233 2.220 -0.268 1.00 0.00 C ATOM 537 O LYS A 40 -4.234 2.860 0.058 1.00 0.00 O ATOM 538 CB LYS A 40 -2.008 2.293 1.912 1.00 0.00 C ATOM 539 CG LYS A 40 -0.670 2.148 2.616 1.00 0.00 C ATOM 540 CD LYS A 40 -0.847 1.940 4.111 1.00 0.00 C ATOM 541 CE LYS A 40 -0.919 3.265 4.853 1.00 0.00 C ATOM 542 NZ LYS A 40 -1.211 3.075 6.301 1.00 0.00 N ATOM 0 H LYS A 40 -1.237 4.409 0.915 1.00 0.00 H new ATOM 0 HA LYS A 40 -1.161 1.772 0.005 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -2.542 3.144 2.335 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -2.612 1.407 2.111 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -0.124 1.305 2.192 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -0.067 3.039 2.440 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -1.757 1.369 4.295 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -0.017 1.350 4.498 1.00 0.00 H new ATOM 0 HE2 LYS A 40 0.026 3.796 4.740 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -1.692 3.890 4.406 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -1.252 4.002 6.771 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -2.125 2.591 6.410 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -0.460 2.500 6.734 1.00 0.00 H new ATOM 556 N LEU A 41 -3.251 1.275 -1.201 1.00 0.00 N ATOM 557 CA LEU A 41 -4.476 0.925 -1.912 1.00 0.00 C ATOM 558 C LEU A 41 -5.130 -0.308 -1.297 1.00 0.00 C ATOM 559 O LEU A 41 -5.950 -0.969 -1.932 1.00 0.00 O ATOM 560 CB LEU A 41 -4.176 0.674 -3.391 1.00 0.00 C ATOM 561 CG LEU A 41 -3.325 1.732 -4.093 1.00 0.00 C ATOM 562 CD1 LEU A 41 -2.739 1.178 -5.382 1.00 0.00 C ATOM 563 CD2 LEU A 41 -4.149 2.980 -4.373 1.00 0.00 C ATOM 0 H LEU A 41 -2.431 0.737 -1.483 1.00 0.00 H new ATOM 0 HA LEU A 41 -5.169 1.762 -1.825 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -3.671 -0.288 -3.480 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -5.123 0.587 -3.923 1.00 0.00 H new ATOM 0 HG LEU A 41 -2.502 2.005 -3.432 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -2.136 1.946 -5.867 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -2.113 0.315 -5.156 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -3.547 0.876 -6.048 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -3.527 3.722 -4.873 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -4.993 2.723 -5.014 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -4.519 3.390 -3.433 1.00 0.00 H new ATOM 575 N ALA A 42 -4.762 -0.609 -0.056 1.00 0.00 N ATOM 576 CA ALA A 42 -5.316 -1.760 0.647 1.00 0.00 C ATOM 577 C ALA A 42 -6.835 -1.806 0.513 1.00 0.00 C ATOM 578 O ALA A 42 -7.544 -0.982 1.090 1.00 0.00 O ATOM 579 CB ALA A 42 -4.915 -1.726 2.114 1.00 0.00 C ATOM 0 H ALA A 42 -4.083 -0.072 0.483 1.00 0.00 H new ATOM 0 HA ALA A 42 -4.909 -2.663 0.191 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -5.336 -2.591 2.626 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -3.828 -1.749 2.195 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -5.293 -0.813 2.574 1.00 0.00 H new ATOM 585 N GLY A 43 -7.328 -2.774 -0.253 1.00 0.00 N ATOM 586 CA GLY A 43 -8.759 -2.909 -0.449 1.00 0.00 C ATOM 587 C GLY A 43 -9.437 -1.577 -0.702 1.00 0.00 C ATOM 588 O GLY A 43 -10.599 -1.387 -0.343 1.00 0.00 O ATOM 0 H GLY A 43 -6.761 -3.467 -0.741 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -8.946 -3.574 -1.292 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -9.201 -3.377 0.431 1.00 0.00 H new ATOM 592 N GLN A 44 -8.710 -0.652 -1.321 1.00 0.00 N ATOM 593 CA GLN A 44 -9.249 0.669 -1.619 1.00 0.00 C ATOM 594 C GLN A 44 -9.497 0.832 -3.115 1.00 0.00 C ATOM 595 O GLN A 44 -9.290 -0.100 -3.892 1.00 0.00 O ATOM 596 CB GLN A 44 -8.291 1.756 -1.128 1.00 0.00 C ATOM 597 CG GLN A 44 -7.772 1.519 0.281 1.00 0.00 C ATOM 598 CD GLN A 44 -7.473 2.810 1.018 1.00 0.00 C ATOM 599 OE1 GLN A 44 -8.092 3.113 2.039 1.00 0.00 O ATOM 600 NE2 GLN A 44 -6.521 3.579 0.504 1.00 0.00 N ATOM 0 H GLN A 44 -7.747 -0.793 -1.626 1.00 0.00 H new ATOM 0 HA GLN A 44 -10.201 0.771 -1.099 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -7.445 1.819 -1.812 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -8.800 2.719 -1.161 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -8.509 0.946 0.844 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -6.866 0.914 0.234 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -6.034 3.289 -0.344 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -6.277 4.460 0.957 1.00 0.00 H new ATOM 609 N ARG A 45 -9.942 2.020 -3.510 1.00 0.00 N ATOM 610 CA ARG A 45 -10.220 2.303 -4.913 1.00 0.00 C ATOM 611 C ARG A 45 -8.938 2.662 -5.660 1.00 0.00 C ATOM 612 O ARG A 45 -8.283 3.657 -5.348 1.00 0.00 O ATOM 613 CB ARG A 45 -11.230 3.446 -5.034 1.00 0.00 C ATOM 614 CG ARG A 45 -12.535 3.185 -4.300 1.00 0.00 C ATOM 615 CD ARG A 45 -13.421 2.215 -5.067 1.00 0.00 C ATOM 616 NE ARG A 45 -14.693 1.983 -4.388 1.00 0.00 N ATOM 617 CZ ARG A 45 -15.698 2.852 -4.393 1.00 0.00 C ATOM 618 NH1 ARG A 45 -15.579 4.005 -5.037 1.00 0.00 N ATOM 619 NH2 ARG A 45 -16.825 2.569 -3.752 1.00 0.00 N ATOM 0 H ARG A 45 -10.118 2.802 -2.879 1.00 0.00 H new ATOM 0 HA ARG A 45 -10.642 1.404 -5.362 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -10.780 4.360 -4.645 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -11.444 3.620 -6.088 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -12.323 2.781 -3.310 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -13.066 4.126 -4.153 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -13.610 2.608 -6.066 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -12.898 1.267 -5.191 1.00 0.00 H new ATOM 0 HE ARG A 45 -14.817 1.106 -3.882 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -14.714 4.227 -5.530 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -16.352 4.670 -5.039 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -16.920 1.684 -3.255 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -17.596 3.237 -3.757 1.00 0.00 H new ATOM 633 N PHE A 46 -8.586 1.844 -6.646 1.00 0.00 N ATOM 634 CA PHE A 46 -7.382 2.073 -7.436 1.00 0.00 C ATOM 635 C PHE A 46 -7.578 1.604 -8.875 1.00 0.00 C ATOM 636 O PHE A 46 -8.280 0.626 -9.132 1.00 0.00 O ATOM 637 CB PHE A 46 -6.189 1.348 -6.810 1.00 0.00 C ATOM 638 CG PHE A 46 -6.352 -0.144 -6.762 1.00 0.00 C ATOM 639 CD1 PHE A 46 -5.960 -0.932 -7.832 1.00 0.00 C ATOM 640 CD2 PHE A 46 -6.897 -0.759 -5.646 1.00 0.00 C ATOM 641 CE1 PHE A 46 -6.110 -2.305 -7.790 1.00 0.00 C ATOM 642 CE2 PHE A 46 -7.049 -2.132 -5.598 1.00 0.00 C ATOM 643 CZ PHE A 46 -6.654 -2.906 -6.672 1.00 0.00 C ATOM 0 H PHE A 46 -9.117 1.017 -6.917 1.00 0.00 H new ATOM 0 HA PHE A 46 -7.183 3.145 -7.445 1.00 0.00 H new ATOM 0 HB2 PHE A 46 -5.290 1.589 -7.377 1.00 0.00 H new ATOM 0 HB3 PHE A 46 -6.038 1.722 -5.797 1.00 0.00 H new ATOM 0 HD1 PHE A 46 -5.532 -0.468 -8.709 1.00 0.00 H new ATOM 0 HD2 PHE A 46 -7.207 -0.158 -4.804 1.00 0.00 H new ATOM 0 HE1 PHE A 46 -5.802 -2.908 -8.631 1.00 0.00 H new ATOM 0 HE2 PHE A 46 -7.476 -2.599 -4.723 1.00 0.00 H new ATOM 0 HZ PHE A 46 -6.770 -3.979 -6.637 1.00 0.00 H new ATOM 653 N THR A 47 -6.952 2.311 -9.812 1.00 0.00 N ATOM 654 CA THR A 47 -7.059 1.969 -11.225 1.00 0.00 C ATOM 655 C THR A 47 -5.735 1.440 -11.763 1.00 0.00 C ATOM 656 O THR A 47 -4.708 2.115 -11.688 1.00 0.00 O ATOM 657 CB THR A 47 -7.493 3.185 -12.065 1.00 0.00 C ATOM 658 OG1 THR A 47 -8.655 3.789 -11.489 1.00 0.00 O ATOM 659 CG2 THR A 47 -7.788 2.773 -13.500 1.00 0.00 C ATOM 0 H THR A 47 -6.366 3.123 -9.617 1.00 0.00 H new ATOM 0 HA THR A 47 -7.818 1.191 -11.307 1.00 0.00 H new ATOM 0 HB THR A 47 -6.675 3.905 -12.071 1.00 0.00 H new ATOM 0 HG1 THR A 47 -8.923 4.562 -12.028 1.00 0.00 H new ATOM 0 HG21 THR A 47 -8.093 3.648 -14.074 1.00 0.00 H new ATOM 0 HG22 THR A 47 -6.892 2.340 -13.946 1.00 0.00 H new ATOM 0 HG23 THR A 47 -8.591 2.036 -13.509 1.00 0.00 H new ATOM 667 N ALA A 48 -5.765 0.228 -12.308 1.00 0.00 N ATOM 668 CA ALA A 48 -4.567 -0.391 -12.862 1.00 0.00 C ATOM 669 C ALA A 48 -4.395 -0.032 -14.334 1.00 0.00 C ATOM 670 O ALA A 48 -5.269 -0.305 -15.157 1.00 0.00 O ATOM 671 CB ALA A 48 -4.624 -1.901 -12.688 1.00 0.00 C ATOM 0 H ALA A 48 -6.606 -0.345 -12.378 1.00 0.00 H new ATOM 0 HA ALA A 48 -3.704 -0.007 -12.318 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -3.723 -2.350 -13.106 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -4.691 -2.143 -11.627 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -5.499 -2.294 -13.206 1.00 0.00 H new ATOM 677 N VAL A 49 -3.261 0.581 -14.660 1.00 0.00 N ATOM 678 CA VAL A 49 -2.974 0.977 -16.034 1.00 0.00 C ATOM 679 C VAL A 49 -2.063 -0.035 -16.718 1.00 0.00 C ATOM 680 O VAL A 49 -1.205 -0.643 -16.080 1.00 0.00 O ATOM 681 CB VAL A 49 -2.313 2.367 -16.091 1.00 0.00 C ATOM 682 CG1 VAL A 49 -2.040 2.770 -17.532 1.00 0.00 C ATOM 683 CG2 VAL A 49 -3.187 3.401 -15.396 1.00 0.00 C ATOM 0 H VAL A 49 -2.527 0.814 -13.992 1.00 0.00 H new ATOM 0 HA VAL A 49 -3.929 1.015 -16.559 1.00 0.00 H new ATOM 0 HB VAL A 49 -1.359 2.318 -15.566 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -1.573 3.755 -17.552 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -1.372 2.042 -17.993 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -2.979 2.802 -18.085 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -2.705 4.377 -15.446 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -4.157 3.450 -15.891 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -3.326 3.118 -14.353 1.00 0.00 H new ATOM 693 N GLU A 50 -2.256 -0.210 -18.022 1.00 0.00 N ATOM 694 CA GLU A 50 -1.450 -1.150 -18.793 1.00 0.00 C ATOM 695 C GLU A 50 -0.014 -1.186 -18.278 1.00 0.00 C ATOM 696 O GLU A 50 0.617 -2.243 -18.243 1.00 0.00 O ATOM 697 CB GLU A 50 -1.463 -0.770 -20.275 1.00 0.00 C ATOM 698 CG GLU A 50 -2.858 -0.684 -20.870 1.00 0.00 C ATOM 699 CD GLU A 50 -3.301 -1.987 -21.507 1.00 0.00 C ATOM 700 OE1 GLU A 50 -3.474 -2.979 -20.768 1.00 0.00 O ATOM 701 OE2 GLU A 50 -3.476 -2.015 -22.743 1.00 0.00 O ATOM 0 H GLU A 50 -2.962 0.286 -18.566 1.00 0.00 H new ATOM 0 HA GLU A 50 -1.884 -2.143 -18.676 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -0.965 0.191 -20.399 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -0.883 -1.504 -20.835 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -3.566 -0.407 -20.089 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -2.882 0.109 -21.618 1.00 0.00 H new ATOM 708 N ASP A 51 0.495 -0.026 -17.880 1.00 0.00 N ATOM 709 CA ASP A 51 1.856 0.076 -17.366 1.00 0.00 C ATOM 710 C ASP A 51 1.896 -0.224 -15.871 1.00 0.00 C ATOM 711 O ASP A 51 2.311 -1.306 -15.458 1.00 0.00 O ATOM 712 CB ASP A 51 2.421 1.472 -17.634 1.00 0.00 C ATOM 713 CG ASP A 51 2.395 1.834 -19.106 1.00 0.00 C ATOM 714 OD1 ASP A 51 1.287 1.927 -19.675 1.00 0.00 O ATOM 715 OD2 ASP A 51 3.483 2.026 -19.689 1.00 0.00 O ATOM 0 H ASP A 51 -0.014 0.858 -17.903 1.00 0.00 H new ATOM 0 HA ASP A 51 2.470 -0.662 -17.883 1.00 0.00 H new ATOM 0 HB2 ASP A 51 1.846 2.208 -17.072 1.00 0.00 H new ATOM 0 HB3 ASP A 51 3.447 1.522 -17.269 1.00 0.00 H new ATOM 720 N GLN A 52 1.463 0.742 -15.067 1.00 0.00 N ATOM 721 CA GLN A 52 1.451 0.580 -13.618 1.00 0.00 C ATOM 722 C GLN A 52 0.077 0.910 -13.044 1.00 0.00 C ATOM 723 O GLN A 52 -0.872 1.162 -13.787 1.00 0.00 O ATOM 724 CB GLN A 52 2.513 1.475 -12.976 1.00 0.00 C ATOM 725 CG GLN A 52 3.928 1.167 -13.438 1.00 0.00 C ATOM 726 CD GLN A 52 4.171 1.566 -14.880 1.00 0.00 C ATOM 727 OE1 GLN A 52 4.712 0.790 -15.669 1.00 0.00 O ATOM 728 NE2 GLN A 52 3.771 2.782 -15.234 1.00 0.00 N ATOM 0 H GLN A 52 1.116 1.644 -15.394 1.00 0.00 H new ATOM 0 HA GLN A 52 1.678 -0.462 -13.392 1.00 0.00 H new ATOM 0 HB2 GLN A 52 2.284 2.516 -13.203 1.00 0.00 H new ATOM 0 HB3 GLN A 52 2.462 1.366 -11.893 1.00 0.00 H new ATOM 0 HG2 GLN A 52 4.637 1.689 -12.796 1.00 0.00 H new ATOM 0 HG3 GLN A 52 4.120 0.100 -13.323 1.00 0.00 H new ATOM 0 HE21 GLN A 52 3.327 3.393 -14.548 1.00 0.00 H new ATOM 0 HE22 GLN A 52 3.908 3.105 -16.192 1.00 0.00 H new ATOM 737 N TYR A 53 -0.022 0.906 -11.720 1.00 0.00 N ATOM 738 CA TYR A 53 -1.281 1.202 -11.046 1.00 0.00 C ATOM 739 C TYR A 53 -1.314 2.650 -10.567 1.00 0.00 C ATOM 740 O TYR A 53 -0.276 3.300 -10.443 1.00 0.00 O ATOM 741 CB TYR A 53 -1.484 0.256 -9.862 1.00 0.00 C ATOM 742 CG TYR A 53 -1.158 -1.187 -10.176 1.00 0.00 C ATOM 743 CD1 TYR A 53 -1.546 -1.760 -11.381 1.00 0.00 C ATOM 744 CD2 TYR A 53 -0.464 -1.976 -9.269 1.00 0.00 C ATOM 745 CE1 TYR A 53 -1.251 -3.078 -11.673 1.00 0.00 C ATOM 746 CE2 TYR A 53 -0.163 -3.295 -9.553 1.00 0.00 C ATOM 747 CZ TYR A 53 -0.559 -3.841 -10.755 1.00 0.00 C ATOM 748 OH TYR A 53 -0.263 -5.154 -11.041 1.00 0.00 O ATOM 0 H TYR A 53 0.755 0.701 -11.091 1.00 0.00 H new ATOM 0 HA TYR A 53 -2.091 1.056 -11.761 1.00 0.00 H new ATOM 0 HB2 TYR A 53 -0.861 0.588 -9.032 1.00 0.00 H new ATOM 0 HB3 TYR A 53 -2.520 0.321 -9.529 1.00 0.00 H new ATOM 0 HD1 TYR A 53 -2.087 -1.165 -12.102 1.00 0.00 H new ATOM 0 HD2 TYR A 53 -0.154 -1.552 -8.325 1.00 0.00 H new ATOM 0 HE1 TYR A 53 -1.560 -3.508 -12.614 1.00 0.00 H new ATOM 0 HE2 TYR A 53 0.380 -3.894 -8.837 1.00 0.00 H new ATOM 0 HH TYR A 53 0.228 -5.549 -10.291 1.00 0.00 H new ATOM 758 N TYR A 54 -2.516 3.149 -10.297 1.00 0.00 N ATOM 759 CA TYR A 54 -2.687 4.520 -9.832 1.00 0.00 C ATOM 760 C TYR A 54 -3.921 4.644 -8.944 1.00 0.00 C ATOM 761 O TYR A 54 -4.994 4.140 -9.277 1.00 0.00 O ATOM 762 CB TYR A 54 -2.805 5.473 -11.023 1.00 0.00 C ATOM 763 CG TYR A 54 -1.521 5.623 -11.807 1.00 0.00 C ATOM 764 CD1 TYR A 54 -1.099 4.630 -12.683 1.00 0.00 C ATOM 765 CD2 TYR A 54 -0.729 6.757 -11.673 1.00 0.00 C ATOM 766 CE1 TYR A 54 0.074 4.762 -13.401 1.00 0.00 C ATOM 767 CE2 TYR A 54 0.444 6.899 -12.388 1.00 0.00 C ATOM 768 CZ TYR A 54 0.841 5.898 -13.251 1.00 0.00 C ATOM 769 OH TYR A 54 2.010 6.035 -13.964 1.00 0.00 O ATOM 0 H TYR A 54 -3.385 2.624 -10.392 1.00 0.00 H new ATOM 0 HA TYR A 54 -1.810 4.790 -9.244 1.00 0.00 H new ATOM 0 HB2 TYR A 54 -3.588 5.113 -11.690 1.00 0.00 H new ATOM 0 HB3 TYR A 54 -3.118 6.453 -10.664 1.00 0.00 H new ATOM 0 HD1 TYR A 54 -1.698 3.740 -12.805 1.00 0.00 H new ATOM 0 HD2 TYR A 54 -1.036 7.542 -10.997 1.00 0.00 H new ATOM 0 HE1 TYR A 54 0.388 3.980 -14.076 1.00 0.00 H new ATOM 0 HE2 TYR A 54 1.047 7.788 -12.272 1.00 0.00 H new ATOM 0 HH TYR A 54 2.429 6.893 -13.743 1.00 0.00 H new ATOM 779 N CYS A 55 -3.761 5.319 -7.810 1.00 0.00 N ATOM 780 CA CYS A 55 -4.860 5.511 -6.872 1.00 0.00 C ATOM 781 C CYS A 55 -5.827 6.577 -7.378 1.00 0.00 C ATOM 782 O CYS A 55 -5.411 7.600 -7.922 1.00 0.00 O ATOM 783 CB CYS A 55 -4.320 5.907 -5.496 1.00 0.00 C ATOM 784 SG CYS A 55 -3.766 7.639 -5.386 1.00 0.00 S ATOM 0 H CYS A 55 -2.880 5.742 -7.519 1.00 0.00 H new ATOM 0 HA CYS A 55 -5.400 4.568 -6.785 1.00 0.00 H new ATOM 0 HB2 CYS A 55 -5.096 5.737 -4.750 1.00 0.00 H new ATOM 0 HB3 CYS A 55 -3.486 5.253 -5.243 1.00 0.00 H new ATOM 789 N VAL A 56 -7.120 6.331 -7.193 1.00 0.00 N ATOM 790 CA VAL A 56 -8.147 7.269 -7.629 1.00 0.00 C ATOM 791 C VAL A 56 -7.669 8.710 -7.490 1.00 0.00 C ATOM 792 O VAL A 56 -7.807 9.513 -8.413 1.00 0.00 O ATOM 793 CB VAL A 56 -9.448 7.091 -6.824 1.00 0.00 C ATOM 794 CG1 VAL A 56 -10.087 5.746 -7.133 1.00 0.00 C ATOM 795 CG2 VAL A 56 -9.176 7.232 -5.334 1.00 0.00 C ATOM 0 H VAL A 56 -7.481 5.489 -6.744 1.00 0.00 H new ATOM 0 HA VAL A 56 -8.346 7.055 -8.679 1.00 0.00 H new ATOM 0 HB VAL A 56 -10.147 7.874 -7.118 1.00 0.00 H new ATOM 0 HG11 VAL A 56 -11.005 5.638 -6.555 1.00 0.00 H new ATOM 0 HG12 VAL A 56 -10.319 5.689 -8.197 1.00 0.00 H new ATOM 0 HG13 VAL A 56 -9.396 4.946 -6.869 1.00 0.00 H new ATOM 0 HG21 VAL A 56 -10.106 7.103 -4.781 1.00 0.00 H new ATOM 0 HG22 VAL A 56 -8.460 6.472 -5.021 1.00 0.00 H new ATOM 0 HG23 VAL A 56 -8.767 8.222 -5.131 1.00 0.00 H new ATOM 805 N ASP A 57 -7.107 9.031 -6.330 1.00 0.00 N ATOM 806 CA ASP A 57 -6.606 10.376 -6.069 1.00 0.00 C ATOM 807 C ASP A 57 -5.668 10.832 -7.183 1.00 0.00 C ATOM 808 O ASP A 57 -5.766 11.959 -7.669 1.00 0.00 O ATOM 809 CB ASP A 57 -5.881 10.421 -4.724 1.00 0.00 C ATOM 810 CG ASP A 57 -6.820 10.708 -3.569 1.00 0.00 C ATOM 811 OD1 ASP A 57 -7.789 9.942 -3.389 1.00 0.00 O ATOM 812 OD2 ASP A 57 -6.586 11.699 -2.846 1.00 0.00 O ATOM 0 H ASP A 57 -6.987 8.379 -5.555 1.00 0.00 H new ATOM 0 HA ASP A 57 -7.458 11.055 -6.036 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -5.380 9.468 -4.553 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -5.106 11.187 -4.758 1.00 0.00 H new ATOM 817 N CYS A 58 -4.758 9.950 -7.581 1.00 0.00 N ATOM 818 CA CYS A 58 -3.801 10.261 -8.636 1.00 0.00 C ATOM 819 C CYS A 58 -4.472 10.229 -10.006 1.00 0.00 C ATOM 820 O CYS A 58 -4.555 11.248 -10.692 1.00 0.00 O ATOM 821 CB CYS A 58 -2.635 9.271 -8.604 1.00 0.00 C ATOM 822 SG CYS A 58 -1.450 9.562 -7.251 1.00 0.00 S ATOM 0 H CYS A 58 -4.663 9.013 -7.189 1.00 0.00 H new ATOM 0 HA CYS A 58 -3.420 11.267 -8.461 1.00 0.00 H new ATOM 0 HB2 CYS A 58 -3.033 8.260 -8.513 1.00 0.00 H new ATOM 0 HB3 CYS A 58 -2.104 9.320 -9.555 1.00 0.00 H new ATOM 827 N TYR A 59 -4.949 9.053 -10.398 1.00 0.00 N ATOM 828 CA TYR A 59 -5.610 8.887 -11.687 1.00 0.00 C ATOM 829 C TYR A 59 -6.531 10.067 -11.982 1.00 0.00 C ATOM 830 O TYR A 59 -6.481 10.654 -13.063 1.00 0.00 O ATOM 831 CB TYR A 59 -6.410 7.583 -11.709 1.00 0.00 C ATOM 832 CG TYR A 59 -6.739 7.098 -13.103 1.00 0.00 C ATOM 833 CD1 TYR A 59 -5.852 6.293 -13.806 1.00 0.00 C ATOM 834 CD2 TYR A 59 -7.936 7.446 -13.716 1.00 0.00 C ATOM 835 CE1 TYR A 59 -6.148 5.848 -15.080 1.00 0.00 C ATOM 836 CE2 TYR A 59 -8.241 7.004 -14.989 1.00 0.00 C ATOM 837 CZ TYR A 59 -7.343 6.206 -15.667 1.00 0.00 C ATOM 838 OH TYR A 59 -7.643 5.765 -16.936 1.00 0.00 O ATOM 0 H TYR A 59 -4.890 8.200 -9.841 1.00 0.00 H new ATOM 0 HA TYR A 59 -4.842 8.847 -12.459 1.00 0.00 H new ATOM 0 HB2 TYR A 59 -5.844 6.810 -11.189 1.00 0.00 H new ATOM 0 HB3 TYR A 59 -7.338 7.726 -11.155 1.00 0.00 H new ATOM 0 HD1 TYR A 59 -4.915 6.010 -13.349 1.00 0.00 H new ATOM 0 HD2 TYR A 59 -8.640 8.073 -13.189 1.00 0.00 H new ATOM 0 HE1 TYR A 59 -5.447 5.223 -15.613 1.00 0.00 H new ATOM 0 HE2 TYR A 59 -9.177 7.282 -15.451 1.00 0.00 H new ATOM 0 HH TYR A 59 -8.523 6.106 -17.201 1.00 0.00 H new ATOM 848 N LYS A 60 -7.372 10.410 -11.012 1.00 0.00 N ATOM 849 CA LYS A 60 -8.304 11.521 -11.165 1.00 0.00 C ATOM 850 C LYS A 60 -7.560 12.818 -11.462 1.00 0.00 C ATOM 851 O LYS A 60 -8.056 13.676 -12.192 1.00 0.00 O ATOM 852 CB LYS A 60 -9.148 11.683 -9.898 1.00 0.00 C ATOM 853 CG LYS A 60 -10.247 12.722 -10.029 1.00 0.00 C ATOM 854 CD LYS A 60 -10.618 13.314 -8.679 1.00 0.00 C ATOM 855 CE LYS A 60 -9.581 14.322 -8.208 1.00 0.00 C ATOM 856 NZ LYS A 60 -9.792 14.712 -6.787 1.00 0.00 N ATOM 0 H LYS A 60 -7.427 9.934 -10.111 1.00 0.00 H new ATOM 0 HA LYS A 60 -8.961 11.299 -12.006 1.00 0.00 H new ATOM 0 HB2 LYS A 60 -9.596 10.722 -9.645 1.00 0.00 H new ATOM 0 HB3 LYS A 60 -8.496 11.959 -9.070 1.00 0.00 H new ATOM 0 HG2 LYS A 60 -9.919 13.517 -10.698 1.00 0.00 H new ATOM 0 HG3 LYS A 60 -11.128 12.267 -10.482 1.00 0.00 H new ATOM 0 HD2 LYS A 60 -11.592 13.798 -8.748 1.00 0.00 H new ATOM 0 HD3 LYS A 60 -10.711 12.515 -7.943 1.00 0.00 H new ATOM 0 HE2 LYS A 60 -8.584 13.898 -8.324 1.00 0.00 H new ATOM 0 HE3 LYS A 60 -9.625 15.210 -8.839 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 -9.065 15.400 -6.504 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 -10.734 15.140 -6.681 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 -9.725 13.869 -6.182 1.00 0.00 H new ATOM 870 N ASN A 61 -6.367 12.955 -10.893 1.00 0.00 N ATOM 871 CA ASN A 61 -5.554 14.148 -11.099 1.00 0.00 C ATOM 872 C ASN A 61 -4.898 14.129 -12.477 1.00 0.00 C ATOM 873 O ASN A 61 -4.815 15.156 -13.151 1.00 0.00 O ATOM 874 CB ASN A 61 -4.481 14.254 -10.013 1.00 0.00 C ATOM 875 CG ASN A 61 -3.227 14.949 -10.505 1.00 0.00 C ATOM 876 OD1 ASN A 61 -3.291 15.856 -11.335 1.00 0.00 O ATOM 877 ND2 ASN A 61 -2.077 14.525 -9.994 1.00 0.00 N ATOM 0 H ASN A 61 -5.942 12.255 -10.286 1.00 0.00 H new ATOM 0 HA ASN A 61 -6.209 15.017 -11.040 1.00 0.00 H new ATOM 0 HB2 ASN A 61 -4.884 14.799 -9.160 1.00 0.00 H new ATOM 0 HB3 ASN A 61 -4.225 13.255 -9.661 1.00 0.00 H new ATOM 0 HD21 ASN A 61 -1.199 14.954 -10.287 1.00 0.00 H new ATOM 0 HD22 ASN A 61 -2.071 13.770 -9.308 1.00 0.00 H new ATOM 884 N PHE A 62 -4.435 12.954 -12.889 1.00 0.00 N ATOM 885 CA PHE A 62 -3.786 12.800 -14.186 1.00 0.00 C ATOM 886 C PHE A 62 -4.782 13.018 -15.321 1.00 0.00 C ATOM 887 O PHE A 62 -4.530 13.795 -16.243 1.00 0.00 O ATOM 888 CB PHE A 62 -3.158 11.410 -14.304 1.00 0.00 C ATOM 889 CG PHE A 62 -3.026 10.930 -15.721 1.00 0.00 C ATOM 890 CD1 PHE A 62 -2.014 11.410 -16.537 1.00 0.00 C ATOM 891 CD2 PHE A 62 -3.913 10.000 -16.237 1.00 0.00 C ATOM 892 CE1 PHE A 62 -1.889 10.971 -17.842 1.00 0.00 C ATOM 893 CE2 PHE A 62 -3.793 9.557 -17.541 1.00 0.00 C ATOM 894 CZ PHE A 62 -2.781 10.043 -18.344 1.00 0.00 C ATOM 0 H PHE A 62 -4.497 12.094 -12.344 1.00 0.00 H new ATOM 0 HA PHE A 62 -3.002 13.553 -14.264 1.00 0.00 H new ATOM 0 HB2 PHE A 62 -2.171 11.425 -13.841 1.00 0.00 H new ATOM 0 HB3 PHE A 62 -3.763 10.698 -13.743 1.00 0.00 H new ATOM 0 HD1 PHE A 62 -1.315 12.136 -16.149 1.00 0.00 H new ATOM 0 HD2 PHE A 62 -4.707 9.617 -15.614 1.00 0.00 H new ATOM 0 HE1 PHE A 62 -1.096 11.353 -18.468 1.00 0.00 H new ATOM 0 HE2 PHE A 62 -4.491 8.831 -17.931 1.00 0.00 H new ATOM 0 HZ PHE A 62 -2.687 9.698 -19.363 1.00 0.00 H new ATOM 904 N VAL A 63 -5.915 12.327 -15.248 1.00 0.00 N ATOM 905 CA VAL A 63 -6.950 12.444 -16.268 1.00 0.00 C ATOM 906 C VAL A 63 -7.440 13.883 -16.391 1.00 0.00 C ATOM 907 O VAL A 63 -7.737 14.357 -17.487 1.00 0.00 O ATOM 908 CB VAL A 63 -8.150 11.530 -15.959 1.00 0.00 C ATOM 909 CG1 VAL A 63 -8.699 11.820 -14.570 1.00 0.00 C ATOM 910 CG2 VAL A 63 -9.232 11.696 -17.015 1.00 0.00 C ATOM 0 H VAL A 63 -6.139 11.680 -14.492 1.00 0.00 H new ATOM 0 HA VAL A 63 -6.500 12.134 -17.211 1.00 0.00 H new ATOM 0 HB VAL A 63 -7.810 10.494 -15.980 1.00 0.00 H new ATOM 0 HG11 VAL A 63 -9.546 11.164 -14.370 1.00 0.00 H new ATOM 0 HG12 VAL A 63 -7.921 11.644 -13.827 1.00 0.00 H new ATOM 0 HG13 VAL A 63 -9.024 12.859 -14.517 1.00 0.00 H new ATOM 0 HG21 VAL A 63 -10.072 11.043 -16.781 1.00 0.00 H new ATOM 0 HG22 VAL A 63 -9.571 12.732 -17.029 1.00 0.00 H new ATOM 0 HG23 VAL A 63 -8.829 11.433 -17.993 1.00 0.00 H new ATOM 920 N SER A 64 -7.521 14.573 -15.258 1.00 0.00 N ATOM 921 CA SER A 64 -7.978 15.958 -15.237 1.00 0.00 C ATOM 922 C SER A 64 -6.817 16.909 -14.969 1.00 0.00 C ATOM 923 O SER A 64 -6.411 17.104 -13.824 1.00 0.00 O ATOM 924 CB SER A 64 -9.061 16.143 -14.172 1.00 0.00 C ATOM 925 OG SER A 64 -10.306 15.633 -14.617 1.00 0.00 O ATOM 0 H SER A 64 -7.276 14.196 -14.342 1.00 0.00 H new ATOM 0 HA SER A 64 -8.397 16.192 -16.216 1.00 0.00 H new ATOM 0 HB2 SER A 64 -8.764 15.635 -13.254 1.00 0.00 H new ATOM 0 HB3 SER A 64 -9.163 17.201 -13.932 1.00 0.00 H new ATOM 0 HG SER A 64 -10.981 15.762 -13.918 1.00 0.00 H new ATOM 931 N GLY A 65 -6.286 17.501 -16.034 1.00 0.00 N ATOM 932 CA GLY A 65 -5.176 18.425 -15.894 1.00 0.00 C ATOM 933 C GLY A 65 -5.517 19.819 -16.382 1.00 0.00 C ATOM 934 O GLY A 65 -6.579 20.056 -16.958 1.00 0.00 O ATOM 0 H GLY A 65 -6.605 17.357 -16.992 1.00 0.00 H new ATOM 0 HA2 GLY A 65 -4.877 18.473 -14.847 1.00 0.00 H new ATOM 0 HA3 GLY A 65 -4.320 18.047 -16.453 1.00 0.00 H new ATOM 938 N PRO A 66 -4.603 20.773 -16.148 1.00 0.00 N ATOM 939 CA PRO A 66 -4.791 22.167 -16.559 1.00 0.00 C ATOM 940 C PRO A 66 -4.727 22.339 -18.073 1.00 0.00 C ATOM 941 O PRO A 66 -4.798 23.457 -18.583 1.00 0.00 O ATOM 942 CB PRO A 66 -3.622 22.895 -15.889 1.00 0.00 C ATOM 943 CG PRO A 66 -2.576 21.849 -15.712 1.00 0.00 C ATOM 944 CD PRO A 66 -3.315 20.562 -15.467 1.00 0.00 C ATOM 0 HA PRO A 66 -5.771 22.548 -16.271 1.00 0.00 H new ATOM 0 HB2 PRO A 66 -3.260 23.716 -16.508 1.00 0.00 H new ATOM 0 HB3 PRO A 66 -3.919 23.324 -14.932 1.00 0.00 H new ATOM 0 HG2 PRO A 66 -1.945 21.774 -16.598 1.00 0.00 H new ATOM 0 HG3 PRO A 66 -1.922 22.089 -14.874 1.00 0.00 H new ATOM 0 HD2 PRO A 66 -2.779 19.706 -15.878 1.00 0.00 H new ATOM 0 HD3 PRO A 66 -3.450 20.373 -14.402 1.00 0.00 H new ATOM 952 N SER A 67 -4.595 21.225 -18.785 1.00 0.00 N ATOM 953 CA SER A 67 -4.519 21.254 -20.241 1.00 0.00 C ATOM 954 C SER A 67 -5.675 20.475 -20.861 1.00 0.00 C ATOM 955 O SER A 67 -6.294 19.636 -20.206 1.00 0.00 O ATOM 956 CB SER A 67 -3.185 20.673 -20.715 1.00 0.00 C ATOM 957 OG SER A 67 -2.952 19.398 -20.142 1.00 0.00 O ATOM 0 H SER A 67 -4.538 20.291 -18.378 1.00 0.00 H new ATOM 0 HA SER A 67 -4.590 22.293 -20.563 1.00 0.00 H new ATOM 0 HB2 SER A 67 -3.186 20.592 -21.802 1.00 0.00 H new ATOM 0 HB3 SER A 67 -2.374 21.350 -20.446 1.00 0.00 H new ATOM 0 HG SER A 67 -2.095 19.047 -20.462 1.00 0.00 H new ATOM 963 N SER A 68 -5.959 20.758 -22.128 1.00 0.00 N ATOM 964 CA SER A 68 -7.043 20.087 -22.837 1.00 0.00 C ATOM 965 C SER A 68 -6.827 20.150 -24.345 1.00 0.00 C ATOM 966 O SER A 68 -6.698 21.230 -24.921 1.00 0.00 O ATOM 967 CB SER A 68 -8.387 20.723 -22.476 1.00 0.00 C ATOM 968 OG SER A 68 -8.348 22.129 -22.647 1.00 0.00 O ATOM 0 H SER A 68 -5.454 21.447 -22.685 1.00 0.00 H new ATOM 0 HA SER A 68 -7.050 19.041 -22.532 1.00 0.00 H new ATOM 0 HB2 SER A 68 -9.173 20.299 -23.101 1.00 0.00 H new ATOM 0 HB3 SER A 68 -8.639 20.486 -21.442 1.00 0.00 H new ATOM 0 HG SER A 68 -7.767 22.350 -23.405 1.00 0.00 H new ATOM 974 N GLY A 69 -6.788 18.983 -24.981 1.00 0.00 N ATOM 975 CA GLY A 69 -6.586 18.926 -26.417 1.00 0.00 C ATOM 976 C GLY A 69 -5.424 19.785 -26.874 1.00 0.00 C ATOM 977 O GLY A 69 -4.298 19.293 -26.922 1.00 0.00 O ATOM 0 H GLY A 69 -6.893 18.076 -24.527 1.00 0.00 H new ATOM 0 HA2 GLY A 69 -6.409 17.893 -26.715 1.00 0.00 H new ATOM 0 HA3 GLY A 69 -7.495 19.252 -26.922 1.00 0.00 H new TER 981 GLY A 69 HETATM 982 ZN ZN A 201 7.418 -5.775 -0.821 1.00 0.00 ZN HETATM 983 ZN ZN A 401 -1.478 7.985 -5.545 1.00 0.00 ZN