USER MOD reduce.3.24.130724 H: found=0, std=0, add=469, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 469 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 ALA N :NH3+ -138:sc= 0.0745 (180deg=-0.339) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ -156:sc= -3.53 (180deg=-4.68!) USER MOD Single : A 10 HIS : no HD1:sc= -1.74 K(o=-1.7,f=-2.9!) USER MOD Single : A 11 ASN : amide:sc= -0.0182 X(o=-0.018,f=-0.0011) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 76:sc= 0.827 USER MOD Single : A 23 TYR OH : rot 84:sc= 1.29 USER MOD Single : A 25 ASN : amide:sc= -3.42! C(o=-3.4!,f=-2.1!) USER MOD Single : A 29 THR OG1 : rot 66:sc= 0.909 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 ASN : amide:sc=-0.00239 K(o=-0.0024,f=-1.5!) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 SER OG : rot 180:sc= -0.0957 USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 GLN : amide:sc= -0.35 X(o=-0.35,f=-0.027) USER MOD Single : A 43 THR OG1 : rot 180:sc= 0.264 USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 ASN : amide:sc= -2.21 X(o=-2.2,f=-2.4!) USER MOD Single : A 56 ASN : amide:sc= -3.71! K(o=-3.7!,f=-0.12) USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 66 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -1.451 11.058 2.427 1.00 0.00 N ATOM 2 CA ALA A 1 -2.737 10.424 2.835 1.00 0.00 C ATOM 3 C ALA A 1 -2.448 9.126 3.591 1.00 0.00 C ATOM 4 O ALA A 1 -1.369 8.930 4.114 1.00 0.00 O ATOM 5 CB ALA A 1 -3.570 10.115 1.590 1.00 0.00 C ATOM 0 H1 ALA A 1 -1.504 12.084 2.586 1.00 0.00 H new ATOM 0 H2 ALA A 1 -0.673 10.660 2.991 1.00 0.00 H new ATOM 0 H3 ALA A 1 -1.277 10.872 1.419 1.00 0.00 H new ATOM 0 HA ALA A 1 -3.290 11.105 3.482 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -4.511 9.651 1.887 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -3.776 11.040 1.051 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -3.018 9.433 0.943 1.00 0.00 H new ATOM 13 N ARG A 2 -3.406 8.239 3.652 1.00 0.00 N ATOM 14 CA ARG A 2 -3.191 6.954 4.375 1.00 0.00 C ATOM 15 C ARG A 2 -3.588 5.783 3.474 1.00 0.00 C ATOM 16 O ARG A 2 -4.615 5.804 2.827 1.00 0.00 O ATOM 17 CB ARG A 2 -4.055 6.931 5.638 1.00 0.00 C ATOM 18 CG ARG A 2 -3.761 5.657 6.433 1.00 0.00 C ATOM 19 CD ARG A 2 -4.696 5.579 7.640 1.00 0.00 C ATOM 20 NE ARG A 2 -4.315 4.413 8.486 1.00 0.00 N ATOM 21 CZ ARG A 2 -5.084 4.042 9.471 1.00 0.00 C ATOM 22 NH1 ARG A 2 -6.188 4.694 9.719 1.00 0.00 N ATOM 23 NH2 ARG A 2 -4.751 3.020 10.210 1.00 0.00 N ATOM 0 H ARG A 2 -4.329 8.350 3.231 1.00 0.00 H new ATOM 0 HA ARG A 2 -2.139 6.865 4.645 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -3.848 7.810 6.249 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -5.111 6.970 5.370 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -3.896 4.781 5.799 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -2.722 5.654 6.764 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -4.635 6.499 8.221 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -5.729 5.479 7.308 1.00 0.00 H new ATOM 0 HE ARG A 2 -3.452 3.905 8.294 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -6.449 5.494 9.142 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -6.790 4.404 10.490 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -3.889 2.511 10.017 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -5.353 2.730 10.981 1.00 0.00 H new ATOM 37 N ASP A 3 -2.783 4.756 3.438 1.00 0.00 N ATOM 38 CA ASP A 3 -3.112 3.577 2.593 1.00 0.00 C ATOM 39 C ASP A 3 -3.632 2.454 3.491 1.00 0.00 C ATOM 40 O ASP A 3 -3.342 2.415 4.671 1.00 0.00 O ATOM 41 CB ASP A 3 -1.861 3.108 1.852 1.00 0.00 C ATOM 42 CG ASP A 3 -1.420 4.184 0.858 1.00 0.00 C ATOM 43 OD1 ASP A 3 -2.202 5.086 0.606 1.00 0.00 O ATOM 44 OD2 ASP A 3 -0.307 4.087 0.367 1.00 0.00 O ATOM 0 H ASP A 3 -1.909 4.684 3.960 1.00 0.00 H new ATOM 0 HA ASP A 3 -3.874 3.848 1.863 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -1.060 2.905 2.563 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -2.065 2.175 1.327 1.00 0.00 H new ATOM 49 N ALA A 4 -4.404 1.548 2.949 1.00 0.00 N ATOM 50 CA ALA A 4 -4.954 0.440 3.780 1.00 0.00 C ATOM 51 C ALA A 4 -4.306 -0.891 3.388 1.00 0.00 C ATOM 52 O ALA A 4 -3.266 -1.257 3.898 1.00 0.00 O ATOM 53 CB ALA A 4 -6.466 0.349 3.563 1.00 0.00 C ATOM 0 H ALA A 4 -4.676 1.529 1.966 1.00 0.00 H new ATOM 0 HA ALA A 4 -4.739 0.643 4.829 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -6.873 -0.461 4.169 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -6.933 1.290 3.854 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -6.671 0.153 2.511 1.00 0.00 H new ATOM 59 N TYR A 5 -4.916 -1.627 2.500 1.00 0.00 N ATOM 60 CA TYR A 5 -4.335 -2.940 2.102 1.00 0.00 C ATOM 61 C TYR A 5 -3.554 -2.782 0.798 1.00 0.00 C ATOM 62 O TYR A 5 -2.834 -3.671 0.386 1.00 0.00 O ATOM 63 CB TYR A 5 -5.468 -3.944 1.881 1.00 0.00 C ATOM 64 CG TYR A 5 -6.480 -3.810 2.989 1.00 0.00 C ATOM 65 CD1 TYR A 5 -6.321 -4.529 4.179 1.00 0.00 C ATOM 66 CD2 TYR A 5 -7.583 -2.965 2.822 1.00 0.00 C ATOM 67 CE1 TYR A 5 -7.265 -4.401 5.205 1.00 0.00 C ATOM 68 CE2 TYR A 5 -8.528 -2.838 3.848 1.00 0.00 C ATOM 69 CZ TYR A 5 -8.369 -3.556 5.039 1.00 0.00 C ATOM 70 OH TYR A 5 -9.300 -3.431 6.049 1.00 0.00 O ATOM 0 H TYR A 5 -5.788 -1.377 2.034 1.00 0.00 H new ATOM 0 HA TYR A 5 -3.668 -3.293 2.888 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -5.943 -3.766 0.916 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -5.070 -4.959 1.858 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -5.470 -5.182 4.306 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -7.705 -2.411 1.903 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -7.142 -4.954 6.124 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -9.379 -2.186 3.720 1.00 0.00 H new ATOM 0 HH TYR A 5 -10.001 -2.805 5.772 1.00 0.00 H new ATOM 80 N ILE A 6 -3.692 -1.660 0.149 1.00 0.00 N ATOM 81 CA ILE A 6 -2.966 -1.440 -1.131 1.00 0.00 C ATOM 82 C ILE A 6 -1.888 -0.374 -0.931 1.00 0.00 C ATOM 83 O ILE A 6 -2.141 0.683 -0.391 1.00 0.00 O ATOM 84 CB ILE A 6 -3.960 -0.975 -2.192 1.00 0.00 C ATOM 85 CG1 ILE A 6 -5.079 -2.008 -2.321 1.00 0.00 C ATOM 86 CG2 ILE A 6 -3.251 -0.828 -3.535 1.00 0.00 C ATOM 87 CD1 ILE A 6 -6.096 -1.524 -3.353 1.00 0.00 C ATOM 0 H ILE A 6 -4.279 -0.883 0.452 1.00 0.00 H new ATOM 0 HA ILE A 6 -2.494 -2.368 -1.453 1.00 0.00 H new ATOM 0 HB ILE A 6 -4.378 -0.012 -1.898 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -4.667 -2.971 -2.623 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -5.565 -2.157 -1.357 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -3.965 -0.496 -4.289 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -2.450 -0.094 -3.445 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -2.831 -1.789 -3.832 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -6.896 -2.258 -3.448 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -6.515 -0.571 -3.031 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -5.604 -1.397 -4.317 1.00 0.00 H new ATOM 99 N ALA A 7 -0.687 -0.650 -1.355 1.00 0.00 N ATOM 100 CA ALA A 7 0.412 0.339 -1.182 1.00 0.00 C ATOM 101 C ALA A 7 0.640 1.106 -2.487 1.00 0.00 C ATOM 102 O ALA A 7 1.330 2.106 -2.514 1.00 0.00 O ATOM 103 CB ALA A 7 1.692 -0.400 -0.795 1.00 0.00 C ATOM 0 H ALA A 7 -0.419 -1.520 -1.815 1.00 0.00 H new ATOM 0 HA ALA A 7 0.140 1.047 -0.399 1.00 0.00 H new ATOM 0 HB1 ALA A 7 2.502 0.318 -0.666 1.00 0.00 H new ATOM 0 HB2 ALA A 7 1.533 -0.939 0.139 1.00 0.00 H new ATOM 0 HB3 ALA A 7 1.956 -1.107 -1.581 1.00 0.00 H new ATOM 109 N LYS A 8 0.073 0.645 -3.568 1.00 0.00 N ATOM 110 CA LYS A 8 0.263 1.346 -4.869 1.00 0.00 C ATOM 111 C LYS A 8 -1.008 2.131 -5.211 1.00 0.00 C ATOM 112 O LYS A 8 -2.089 1.786 -4.782 1.00 0.00 O ATOM 113 CB LYS A 8 0.552 0.316 -5.969 1.00 0.00 C ATOM 114 CG LYS A 8 0.987 -1.017 -5.344 1.00 0.00 C ATOM 115 CD LYS A 8 2.294 -0.826 -4.570 1.00 0.00 C ATOM 116 CE LYS A 8 3.446 -1.454 -5.356 1.00 0.00 C ATOM 117 NZ LYS A 8 4.745 -1.016 -4.772 1.00 0.00 N ATOM 0 H LYS A 8 -0.514 -0.188 -3.606 1.00 0.00 H new ATOM 0 HA LYS A 8 1.104 2.035 -4.796 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -0.338 0.166 -6.580 1.00 0.00 H new ATOM 0 HB3 LYS A 8 1.334 0.689 -6.630 1.00 0.00 H new ATOM 0 HG2 LYS A 8 0.209 -1.387 -4.676 1.00 0.00 H new ATOM 0 HG3 LYS A 8 1.122 -1.767 -6.123 1.00 0.00 H new ATOM 0 HD2 LYS A 8 2.484 0.236 -4.411 1.00 0.00 H new ATOM 0 HD3 LYS A 8 2.217 -1.287 -3.585 1.00 0.00 H new ATOM 0 HE2 LYS A 8 3.370 -2.541 -5.326 1.00 0.00 H new ATOM 0 HE3 LYS A 8 3.389 -1.159 -6.404 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 5.490 -1.083 -5.494 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 4.665 -0.031 -4.447 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 4.987 -1.628 -3.967 1.00 0.00 H new ATOM 131 N PRO A 9 -0.878 3.188 -5.972 1.00 0.00 N ATOM 132 CA PRO A 9 -2.039 4.042 -6.364 1.00 0.00 C ATOM 133 C PRO A 9 -3.075 3.291 -7.210 1.00 0.00 C ATOM 134 O PRO A 9 -4.262 3.525 -7.094 1.00 0.00 O ATOM 135 CB PRO A 9 -1.414 5.182 -7.177 1.00 0.00 C ATOM 136 CG PRO A 9 -0.067 4.693 -7.596 1.00 0.00 C ATOM 137 CD PRO A 9 0.382 3.686 -6.541 1.00 0.00 C ATOM 0 HA PRO A 9 -2.586 4.383 -5.485 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -2.028 5.426 -8.044 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -1.332 6.089 -6.579 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -0.113 4.227 -8.580 1.00 0.00 H new ATOM 0 HG3 PRO A 9 0.640 5.520 -7.667 1.00 0.00 H new ATOM 0 HD2 PRO A 9 0.968 2.880 -6.982 1.00 0.00 H new ATOM 0 HD3 PRO A 9 1.006 4.155 -5.781 1.00 0.00 H new ATOM 145 N HIS A 10 -2.641 2.400 -8.062 1.00 0.00 N ATOM 146 CA HIS A 10 -3.608 1.649 -8.915 1.00 0.00 C ATOM 147 C HIS A 10 -3.309 0.149 -8.854 1.00 0.00 C ATOM 148 O HIS A 10 -3.984 -0.648 -9.474 1.00 0.00 O ATOM 149 CB HIS A 10 -3.488 2.130 -10.362 1.00 0.00 C ATOM 150 CG HIS A 10 -3.646 3.624 -10.410 1.00 0.00 C ATOM 151 ND1 HIS A 10 -4.887 4.240 -10.324 1.00 0.00 N ATOM 152 CD2 HIS A 10 -2.731 4.641 -10.536 1.00 0.00 C ATOM 153 CE1 HIS A 10 -4.687 5.569 -10.398 1.00 0.00 C ATOM 154 NE2 HIS A 10 -3.392 5.863 -10.528 1.00 0.00 N ATOM 0 H HIS A 10 -1.660 2.160 -8.204 1.00 0.00 H new ATOM 0 HA HIS A 10 -4.619 1.827 -8.548 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -2.520 1.843 -10.772 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -4.250 1.653 -10.979 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -1.663 4.511 -10.627 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -5.476 6.305 -10.357 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -2.975 6.791 -10.605 1.00 0.00 H new ATOM 163 N ASN A 11 -2.298 -0.240 -8.123 1.00 0.00 N ATOM 164 CA ASN A 11 -1.953 -1.691 -8.036 1.00 0.00 C ATOM 165 C ASN A 11 -1.900 -2.124 -6.568 1.00 0.00 C ATOM 166 O ASN A 11 -1.847 -1.306 -5.672 1.00 0.00 O ATOM 167 CB ASN A 11 -0.590 -1.921 -8.693 1.00 0.00 C ATOM 168 CG ASN A 11 -0.627 -1.407 -10.132 1.00 0.00 C ATOM 169 OD1 ASN A 11 -1.015 -2.121 -11.036 1.00 0.00 O ATOM 170 ND2 ASN A 11 -0.245 -0.183 -10.384 1.00 0.00 N ATOM 0 H ASN A 11 -1.697 0.382 -7.583 1.00 0.00 H new ATOM 0 HA ASN A 11 -2.712 -2.280 -8.551 1.00 0.00 H new ATOM 0 HB2 ASN A 11 0.189 -1.405 -8.131 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -0.342 -2.982 -8.681 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -0.272 0.173 -11.339 1.00 0.00 H new ATOM 0 HD22 ASN A 11 0.081 0.416 -9.625 1.00 0.00 H new ATOM 177 N CYS A 12 -1.919 -3.406 -6.319 1.00 0.00 N ATOM 178 CA CYS A 12 -1.872 -3.905 -4.914 1.00 0.00 C ATOM 179 C CYS A 12 -0.576 -4.689 -4.694 1.00 0.00 C ATOM 180 O CYS A 12 0.057 -5.134 -5.631 1.00 0.00 O ATOM 181 CB CYS A 12 -3.072 -4.819 -4.659 1.00 0.00 C ATOM 182 SG CYS A 12 -4.600 -3.945 -5.089 1.00 0.00 S ATOM 0 H CYS A 12 -1.965 -4.133 -7.033 1.00 0.00 H new ATOM 0 HA CYS A 12 -1.906 -3.060 -4.226 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -2.982 -5.729 -5.252 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -3.096 -5.122 -3.612 1.00 0.00 H new ATOM 187 N VAL A 13 -0.175 -4.860 -3.464 1.00 0.00 N ATOM 188 CA VAL A 13 1.081 -5.614 -3.188 1.00 0.00 C ATOM 189 C VAL A 13 0.870 -7.093 -3.512 1.00 0.00 C ATOM 190 O VAL A 13 -0.102 -7.696 -3.102 1.00 0.00 O ATOM 191 CB VAL A 13 1.447 -5.466 -1.710 1.00 0.00 C ATOM 192 CG1 VAL A 13 2.763 -6.194 -1.435 1.00 0.00 C ATOM 193 CG2 VAL A 13 1.607 -3.982 -1.373 1.00 0.00 C ATOM 0 H VAL A 13 -0.662 -4.511 -2.639 1.00 0.00 H new ATOM 0 HA VAL A 13 1.886 -5.218 -3.806 1.00 0.00 H new ATOM 0 HB VAL A 13 0.658 -5.898 -1.095 1.00 0.00 H new ATOM 0 HG11 VAL A 13 3.024 -6.089 -0.382 1.00 0.00 H new ATOM 0 HG12 VAL A 13 2.652 -7.251 -1.677 1.00 0.00 H new ATOM 0 HG13 VAL A 13 3.553 -5.762 -2.049 1.00 0.00 H new ATOM 0 HG21 VAL A 13 1.868 -3.874 -0.320 1.00 0.00 H new ATOM 0 HG22 VAL A 13 2.397 -3.552 -1.989 1.00 0.00 H new ATOM 0 HG23 VAL A 13 0.670 -3.461 -1.570 1.00 0.00 H new ATOM 203 N TYR A 14 1.774 -7.685 -4.244 1.00 0.00 N ATOM 204 CA TYR A 14 1.621 -9.127 -4.588 1.00 0.00 C ATOM 205 C TYR A 14 1.955 -9.981 -3.364 1.00 0.00 C ATOM 206 O TYR A 14 1.260 -10.927 -3.049 1.00 0.00 O ATOM 207 CB TYR A 14 2.562 -9.481 -5.744 1.00 0.00 C ATOM 208 CG TYR A 14 3.986 -9.545 -5.247 1.00 0.00 C ATOM 209 CD1 TYR A 14 4.744 -8.372 -5.139 1.00 0.00 C ATOM 210 CD2 TYR A 14 4.552 -10.777 -4.900 1.00 0.00 C ATOM 211 CE1 TYR A 14 6.066 -8.432 -4.684 1.00 0.00 C ATOM 212 CE2 TYR A 14 5.874 -10.838 -4.445 1.00 0.00 C ATOM 213 CZ TYR A 14 6.631 -9.665 -4.337 1.00 0.00 C ATOM 214 OH TYR A 14 7.935 -9.726 -3.888 1.00 0.00 O ATOM 0 H TYR A 14 2.609 -7.234 -4.618 1.00 0.00 H new ATOM 0 HA TYR A 14 0.593 -9.323 -4.892 1.00 0.00 H new ATOM 0 HB2 TYR A 14 2.275 -10.439 -6.177 1.00 0.00 H new ATOM 0 HB3 TYR A 14 2.477 -8.736 -6.535 1.00 0.00 H new ATOM 0 HD1 TYR A 14 4.308 -7.421 -5.407 1.00 0.00 H new ATOM 0 HD2 TYR A 14 3.968 -11.682 -4.983 1.00 0.00 H new ATOM 0 HE1 TYR A 14 6.650 -7.527 -4.601 1.00 0.00 H new ATOM 0 HE2 TYR A 14 6.310 -11.789 -4.177 1.00 0.00 H new ATOM 0 HH TYR A 14 8.170 -10.657 -3.690 1.00 0.00 H new ATOM 224 N GLU A 15 3.007 -9.647 -2.665 1.00 0.00 N ATOM 225 CA GLU A 15 3.386 -10.431 -1.455 1.00 0.00 C ATOM 226 C GLU A 15 4.586 -9.764 -0.778 1.00 0.00 C ATOM 227 O GLU A 15 5.714 -9.929 -1.196 1.00 0.00 O ATOM 228 CB GLU A 15 3.764 -11.860 -1.858 1.00 0.00 C ATOM 229 CG GLU A 15 4.005 -12.697 -0.600 1.00 0.00 C ATOM 230 CD GLU A 15 4.480 -14.095 -1.003 1.00 0.00 C ATOM 231 OE1 GLU A 15 4.621 -14.332 -2.191 1.00 0.00 O ATOM 232 OE2 GLU A 15 4.696 -14.905 -0.115 1.00 0.00 O ATOM 0 H GLU A 15 3.622 -8.862 -2.881 1.00 0.00 H new ATOM 0 HA GLU A 15 2.541 -10.462 -0.767 1.00 0.00 H new ATOM 0 HB2 GLU A 15 2.968 -12.303 -2.456 1.00 0.00 H new ATOM 0 HB3 GLU A 15 4.660 -11.849 -2.478 1.00 0.00 H new ATOM 0 HG2 GLU A 15 4.751 -12.216 0.033 1.00 0.00 H new ATOM 0 HG3 GLU A 15 3.088 -12.767 -0.015 1.00 0.00 H new ATOM 239 N CYS A 16 4.353 -9.015 0.264 1.00 0.00 N ATOM 240 CA CYS A 16 5.485 -8.344 0.963 1.00 0.00 C ATOM 241 C CYS A 16 6.347 -9.404 1.651 1.00 0.00 C ATOM 242 O CYS A 16 6.082 -9.807 2.767 1.00 0.00 O ATOM 243 CB CYS A 16 4.932 -7.370 2.005 1.00 0.00 C ATOM 244 SG CYS A 16 6.130 -7.171 3.348 1.00 0.00 S ATOM 0 H CYS A 16 3.430 -8.839 0.661 1.00 0.00 H new ATOM 0 HA CYS A 16 6.091 -7.793 0.244 1.00 0.00 H new ATOM 0 HB2 CYS A 16 4.726 -6.405 1.542 1.00 0.00 H new ATOM 0 HB3 CYS A 16 3.987 -7.742 2.400 1.00 0.00 H new ATOM 249 N PHE A 17 7.373 -9.866 0.989 1.00 0.00 N ATOM 250 CA PHE A 17 8.248 -10.909 1.596 1.00 0.00 C ATOM 251 C PHE A 17 8.931 -10.352 2.848 1.00 0.00 C ATOM 252 O PHE A 17 9.013 -11.013 3.864 1.00 0.00 O ATOM 253 CB PHE A 17 9.305 -11.342 0.577 1.00 0.00 C ATOM 254 CG PHE A 17 10.356 -10.266 0.448 1.00 0.00 C ATOM 255 CD1 PHE A 17 10.090 -9.112 -0.301 1.00 0.00 C ATOM 256 CD2 PHE A 17 11.596 -10.421 1.078 1.00 0.00 C ATOM 257 CE1 PHE A 17 11.065 -8.115 -0.417 1.00 0.00 C ATOM 258 CE2 PHE A 17 12.571 -9.424 0.960 1.00 0.00 C ATOM 259 CZ PHE A 17 12.306 -8.272 0.212 1.00 0.00 C ATOM 0 H PHE A 17 7.643 -9.565 0.052 1.00 0.00 H new ATOM 0 HA PHE A 17 7.642 -11.770 1.877 1.00 0.00 H new ATOM 0 HB2 PHE A 17 9.766 -12.278 0.892 1.00 0.00 H new ATOM 0 HB3 PHE A 17 8.838 -11.526 -0.391 1.00 0.00 H new ATOM 0 HD1 PHE A 17 9.134 -8.992 -0.788 1.00 0.00 H new ATOM 0 HD2 PHE A 17 11.801 -11.310 1.655 1.00 0.00 H new ATOM 0 HE1 PHE A 17 10.860 -7.224 -0.992 1.00 0.00 H new ATOM 0 HE2 PHE A 17 13.528 -9.544 1.446 1.00 0.00 H new ATOM 0 HZ PHE A 17 13.059 -7.503 0.120 1.00 0.00 H new ATOM 269 N ASP A 18 9.420 -9.145 2.788 1.00 0.00 N ATOM 270 CA ASP A 18 10.091 -8.560 3.984 1.00 0.00 C ATOM 271 C ASP A 18 9.988 -7.034 3.943 1.00 0.00 C ATOM 272 O ASP A 18 10.850 -6.358 3.417 1.00 0.00 O ATOM 273 CB ASP A 18 11.566 -8.966 3.998 1.00 0.00 C ATOM 274 CG ASP A 18 12.172 -8.635 5.364 1.00 0.00 C ATOM 275 OD1 ASP A 18 11.428 -8.217 6.235 1.00 0.00 O ATOM 276 OD2 ASP A 18 13.371 -8.804 5.514 1.00 0.00 O ATOM 0 H ASP A 18 9.385 -8.540 1.967 1.00 0.00 H new ATOM 0 HA ASP A 18 9.601 -8.933 4.883 1.00 0.00 H new ATOM 0 HB2 ASP A 18 11.663 -10.032 3.794 1.00 0.00 H new ATOM 0 HB3 ASP A 18 12.107 -8.440 3.211 1.00 0.00 H new ATOM 281 N ALA A 19 8.946 -6.483 4.501 1.00 0.00 N ATOM 282 CA ALA A 19 8.799 -5.001 4.499 1.00 0.00 C ATOM 283 C ALA A 19 9.926 -4.381 5.325 1.00 0.00 C ATOM 284 O ALA A 19 10.344 -3.266 5.088 1.00 0.00 O ATOM 285 CB ALA A 19 7.451 -4.619 5.112 1.00 0.00 C ATOM 0 H ALA A 19 8.191 -6.994 4.958 1.00 0.00 H new ATOM 0 HA ALA A 19 8.848 -4.632 3.475 1.00 0.00 H new ATOM 0 HB1 ALA A 19 7.345 -3.534 5.110 1.00 0.00 H new ATOM 0 HB2 ALA A 19 6.646 -5.064 4.527 1.00 0.00 H new ATOM 0 HB3 ALA A 19 7.400 -4.987 6.137 1.00 0.00 H new ATOM 291 N PHE A 20 10.418 -5.098 6.298 1.00 0.00 N ATOM 292 CA PHE A 20 11.515 -4.556 7.145 1.00 0.00 C ATOM 293 C PHE A 20 12.677 -4.116 6.254 1.00 0.00 C ATOM 294 O PHE A 20 13.297 -3.096 6.486 1.00 0.00 O ATOM 295 CB PHE A 20 11.994 -5.640 8.113 1.00 0.00 C ATOM 296 CG PHE A 20 13.017 -5.057 9.061 1.00 0.00 C ATOM 297 CD1 PHE A 20 12.597 -4.379 10.211 1.00 0.00 C ATOM 298 CD2 PHE A 20 14.383 -5.197 8.789 1.00 0.00 C ATOM 299 CE1 PHE A 20 13.543 -3.840 11.091 1.00 0.00 C ATOM 300 CE2 PHE A 20 15.330 -4.657 9.669 1.00 0.00 C ATOM 301 CZ PHE A 20 14.910 -3.980 10.819 1.00 0.00 C ATOM 0 H PHE A 20 10.106 -6.038 6.542 1.00 0.00 H new ATOM 0 HA PHE A 20 11.149 -3.700 7.711 1.00 0.00 H new ATOM 0 HB2 PHE A 20 11.149 -6.040 8.674 1.00 0.00 H new ATOM 0 HB3 PHE A 20 12.430 -6.471 7.558 1.00 0.00 H new ATOM 0 HD1 PHE A 20 11.543 -4.272 10.420 1.00 0.00 H new ATOM 0 HD2 PHE A 20 14.707 -5.721 7.902 1.00 0.00 H new ATOM 0 HE1 PHE A 20 13.219 -3.317 11.979 1.00 0.00 H new ATOM 0 HE2 PHE A 20 16.384 -4.763 9.460 1.00 0.00 H new ATOM 0 HZ PHE A 20 15.640 -3.565 11.498 1.00 0.00 H new ATOM 311 N SER A 21 12.985 -4.877 5.238 1.00 0.00 N ATOM 312 CA SER A 21 14.114 -4.493 4.345 1.00 0.00 C ATOM 313 C SER A 21 13.845 -3.113 3.741 1.00 0.00 C ATOM 314 O SER A 21 14.690 -2.243 3.776 1.00 0.00 O ATOM 315 CB SER A 21 14.250 -5.523 3.225 1.00 0.00 C ATOM 316 OG SER A 21 14.378 -6.820 3.793 1.00 0.00 O ATOM 0 H SER A 21 12.506 -5.743 4.990 1.00 0.00 H new ATOM 0 HA SER A 21 15.038 -4.460 4.923 1.00 0.00 H new ATOM 0 HB2 SER A 21 13.378 -5.484 2.572 1.00 0.00 H new ATOM 0 HB3 SER A 21 15.120 -5.295 2.610 1.00 0.00 H new ATOM 0 HG SER A 21 14.464 -7.484 3.077 1.00 0.00 H new ATOM 322 N SER A 22 12.666 -2.909 3.203 1.00 0.00 N ATOM 323 CA SER A 22 12.319 -1.584 2.599 1.00 0.00 C ATOM 324 C SER A 22 11.251 -1.767 1.516 1.00 0.00 C ATOM 325 O SER A 22 10.885 -0.829 0.835 1.00 0.00 O ATOM 326 CB SER A 22 13.557 -0.953 1.957 1.00 0.00 C ATOM 327 OG SER A 22 14.230 -0.155 2.922 1.00 0.00 O ATOM 0 H SER A 22 11.925 -3.608 3.156 1.00 0.00 H new ATOM 0 HA SER A 22 11.943 -0.936 3.390 1.00 0.00 H new ATOM 0 HB2 SER A 22 14.223 -1.730 1.582 1.00 0.00 H new ATOM 0 HB3 SER A 22 13.267 -0.343 1.102 1.00 0.00 H new ATOM 0 HG SER A 22 14.722 -0.735 3.540 1.00 0.00 H new ATOM 333 N TYR A 23 10.760 -2.960 1.332 1.00 0.00 N ATOM 334 CA TYR A 23 9.735 -3.179 0.271 1.00 0.00 C ATOM 335 C TYR A 23 8.527 -2.265 0.496 1.00 0.00 C ATOM 336 O TYR A 23 8.384 -1.241 -0.144 1.00 0.00 O ATOM 337 CB TYR A 23 9.268 -4.635 0.292 1.00 0.00 C ATOM 338 CG TYR A 23 8.339 -4.865 -0.875 1.00 0.00 C ATOM 339 CD1 TYR A 23 8.855 -5.260 -2.115 1.00 0.00 C ATOM 340 CD2 TYR A 23 6.962 -4.669 -0.720 1.00 0.00 C ATOM 341 CE1 TYR A 23 7.992 -5.460 -3.199 1.00 0.00 C ATOM 342 CE2 TYR A 23 6.100 -4.870 -1.803 1.00 0.00 C ATOM 343 CZ TYR A 23 6.615 -5.265 -3.043 1.00 0.00 C ATOM 344 OH TYR A 23 5.764 -5.462 -4.112 1.00 0.00 O ATOM 0 H TYR A 23 11.021 -3.789 1.866 1.00 0.00 H new ATOM 0 HA TYR A 23 10.185 -2.948 -0.694 1.00 0.00 H new ATOM 0 HB2 TYR A 23 10.124 -5.307 0.231 1.00 0.00 H new ATOM 0 HB3 TYR A 23 8.757 -4.854 1.230 1.00 0.00 H new ATOM 0 HD1 TYR A 23 9.918 -5.410 -2.235 1.00 0.00 H new ATOM 0 HD2 TYR A 23 6.565 -4.362 0.236 1.00 0.00 H new ATOM 0 HE1 TYR A 23 8.389 -5.765 -4.156 1.00 0.00 H new ATOM 0 HE2 TYR A 23 5.037 -4.720 -1.682 1.00 0.00 H new ATOM 0 HH TYR A 23 5.538 -6.413 -4.179 1.00 0.00 H new ATOM 354 N CYS A 24 7.650 -2.632 1.389 1.00 0.00 N ATOM 355 CA CYS A 24 6.446 -1.788 1.640 1.00 0.00 C ATOM 356 C CYS A 24 6.884 -0.388 2.063 1.00 0.00 C ATOM 357 O CYS A 24 6.413 0.607 1.546 1.00 0.00 O ATOM 358 CB CYS A 24 5.599 -2.423 2.744 1.00 0.00 C ATOM 359 SG CYS A 24 3.917 -1.752 2.686 1.00 0.00 S ATOM 0 H CYS A 24 7.714 -3.478 1.955 1.00 0.00 H new ATOM 0 HA CYS A 24 5.853 -1.718 0.728 1.00 0.00 H new ATOM 0 HB2 CYS A 24 5.573 -3.505 2.619 1.00 0.00 H new ATOM 0 HB3 CYS A 24 6.046 -2.225 3.718 1.00 0.00 H new ATOM 364 N ASN A 25 7.791 -0.298 2.994 1.00 0.00 N ATOM 365 CA ASN A 25 8.262 1.042 3.438 1.00 0.00 C ATOM 366 C ASN A 25 8.830 1.790 2.232 1.00 0.00 C ATOM 367 O ASN A 25 8.679 2.988 2.103 1.00 0.00 O ATOM 368 CB ASN A 25 9.351 0.879 4.501 1.00 0.00 C ATOM 369 CG ASN A 25 8.758 0.203 5.738 1.00 0.00 C ATOM 370 OD1 ASN A 25 9.440 0.009 6.724 1.00 0.00 O ATOM 371 ND2 ASN A 25 7.507 -0.165 5.727 1.00 0.00 N ATOM 0 H ASN A 25 8.225 -1.092 3.465 1.00 0.00 H new ATOM 0 HA ASN A 25 7.430 1.603 3.864 1.00 0.00 H new ATOM 0 HB2 ASN A 25 10.173 0.282 4.106 1.00 0.00 H new ATOM 0 HB3 ASN A 25 9.763 1.852 4.767 1.00 0.00 H new ATOM 0 HD21 ASN A 25 7.101 -0.616 6.547 1.00 0.00 H new ATOM 0 HD22 ASN A 25 6.935 -0.002 4.899 1.00 0.00 H new ATOM 378 N GLY A 26 9.479 1.087 1.344 1.00 0.00 N ATOM 379 CA GLY A 26 10.051 1.753 0.142 1.00 0.00 C ATOM 380 C GLY A 26 8.926 2.413 -0.653 1.00 0.00 C ATOM 381 O GLY A 26 9.065 3.515 -1.144 1.00 0.00 O ATOM 0 H GLY A 26 9.637 0.081 1.400 1.00 0.00 H new ATOM 0 HA2 GLY A 26 10.787 2.499 0.441 1.00 0.00 H new ATOM 0 HA3 GLY A 26 10.571 1.024 -0.479 1.00 0.00 H new ATOM 385 N VAL A 27 7.807 1.751 -0.780 1.00 0.00 N ATOM 386 CA VAL A 27 6.676 2.351 -1.539 1.00 0.00 C ATOM 387 C VAL A 27 6.233 3.636 -0.841 1.00 0.00 C ATOM 388 O VAL A 27 6.008 4.651 -1.469 1.00 0.00 O ATOM 389 CB VAL A 27 5.509 1.365 -1.588 1.00 0.00 C ATOM 390 CG1 VAL A 27 4.292 2.044 -2.216 1.00 0.00 C ATOM 391 CG2 VAL A 27 5.906 0.150 -2.431 1.00 0.00 C ATOM 0 H VAL A 27 7.629 0.825 -0.392 1.00 0.00 H new ATOM 0 HA VAL A 27 6.995 2.577 -2.556 1.00 0.00 H new ATOM 0 HB VAL A 27 5.262 1.043 -0.576 1.00 0.00 H new ATOM 0 HG11 VAL A 27 3.460 1.340 -2.251 1.00 0.00 H new ATOM 0 HG12 VAL A 27 4.010 2.910 -1.618 1.00 0.00 H new ATOM 0 HG13 VAL A 27 4.537 2.366 -3.228 1.00 0.00 H new ATOM 0 HG21 VAL A 27 5.075 -0.555 -2.467 1.00 0.00 H new ATOM 0 HG22 VAL A 27 6.152 0.474 -3.442 1.00 0.00 H new ATOM 0 HG23 VAL A 27 6.774 -0.335 -1.984 1.00 0.00 H new ATOM 401 N CYS A 28 6.118 3.602 0.458 1.00 0.00 N ATOM 402 CA CYS A 28 5.702 4.826 1.200 1.00 0.00 C ATOM 403 C CYS A 28 6.774 5.905 1.041 1.00 0.00 C ATOM 404 O CYS A 28 6.487 7.085 1.050 1.00 0.00 O ATOM 405 CB CYS A 28 5.531 4.496 2.686 1.00 0.00 C ATOM 406 SG CYS A 28 4.016 3.533 2.928 1.00 0.00 S ATOM 0 H CYS A 28 6.294 2.781 1.037 1.00 0.00 H new ATOM 0 HA CYS A 28 4.755 5.187 0.798 1.00 0.00 H new ATOM 0 HB2 CYS A 28 6.392 3.933 3.045 1.00 0.00 H new ATOM 0 HB3 CYS A 28 5.486 5.415 3.270 1.00 0.00 H new ATOM 411 N THR A 29 8.010 5.509 0.902 1.00 0.00 N ATOM 412 CA THR A 29 9.101 6.513 0.751 1.00 0.00 C ATOM 413 C THR A 29 8.833 7.386 -0.476 1.00 0.00 C ATOM 414 O THR A 29 8.969 8.592 -0.432 1.00 0.00 O ATOM 415 CB THR A 29 10.439 5.792 0.578 1.00 0.00 C ATOM 416 OG1 THR A 29 10.624 4.880 1.652 1.00 0.00 O ATOM 417 CG2 THR A 29 11.576 6.813 0.571 1.00 0.00 C ATOM 0 H THR A 29 8.311 4.535 0.887 1.00 0.00 H new ATOM 0 HA THR A 29 9.137 7.141 1.641 1.00 0.00 H new ATOM 0 HB THR A 29 10.440 5.248 -0.367 1.00 0.00 H new ATOM 0 HG1 THR A 29 9.947 4.173 1.601 1.00 0.00 H new ATOM 0 HG21 THR A 29 12.528 6.297 0.448 1.00 0.00 H new ATOM 0 HG22 THR A 29 11.433 7.512 -0.253 1.00 0.00 H new ATOM 0 HG23 THR A 29 11.580 7.360 1.514 1.00 0.00 H new ATOM 425 N LYS A 30 8.453 6.788 -1.571 1.00 0.00 N ATOM 426 CA LYS A 30 8.177 7.593 -2.793 1.00 0.00 C ATOM 427 C LYS A 30 7.004 8.532 -2.516 1.00 0.00 C ATOM 428 O LYS A 30 7.035 9.700 -2.846 1.00 0.00 O ATOM 429 CB LYS A 30 7.820 6.658 -3.952 1.00 0.00 C ATOM 430 CG LYS A 30 8.919 5.608 -4.135 1.00 0.00 C ATOM 431 CD LYS A 30 10.238 6.291 -4.501 1.00 0.00 C ATOM 432 CE LYS A 30 11.196 5.257 -5.095 1.00 0.00 C ATOM 433 NZ LYS A 30 12.571 5.494 -4.570 1.00 0.00 N ATOM 0 H LYS A 30 8.322 5.782 -1.672 1.00 0.00 H new ATOM 0 HA LYS A 30 9.060 8.174 -3.058 1.00 0.00 H new ATOM 0 HB2 LYS A 30 6.867 6.168 -3.754 1.00 0.00 H new ATOM 0 HB3 LYS A 30 7.699 7.233 -4.870 1.00 0.00 H new ATOM 0 HG2 LYS A 30 9.040 5.032 -3.217 1.00 0.00 H new ATOM 0 HG3 LYS A 30 8.635 4.904 -4.917 1.00 0.00 H new ATOM 0 HD2 LYS A 30 10.059 7.092 -5.218 1.00 0.00 H new ATOM 0 HD3 LYS A 30 10.681 6.748 -3.617 1.00 0.00 H new ATOM 0 HE2 LYS A 30 10.866 4.250 -4.839 1.00 0.00 H new ATOM 0 HE3 LYS A 30 11.194 5.326 -6.183 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 13.223 4.791 -4.974 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 12.884 6.449 -4.836 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 12.567 5.407 -3.534 1.00 0.00 H new ATOM 447 N ASN A 31 5.973 8.025 -1.901 1.00 0.00 N ATOM 448 CA ASN A 31 4.794 8.878 -1.584 1.00 0.00 C ATOM 449 C ASN A 31 5.208 9.961 -0.586 1.00 0.00 C ATOM 450 O ASN A 31 4.659 11.045 -0.565 1.00 0.00 O ATOM 451 CB ASN A 31 3.689 8.015 -0.972 1.00 0.00 C ATOM 452 CG ASN A 31 3.202 6.999 -2.007 1.00 0.00 C ATOM 453 OD1 ASN A 31 3.449 7.150 -3.187 1.00 0.00 O ATOM 454 ND2 ASN A 31 2.512 5.963 -1.613 1.00 0.00 N ATOM 0 H ASN A 31 5.896 7.053 -1.603 1.00 0.00 H new ATOM 0 HA ASN A 31 4.424 9.344 -2.497 1.00 0.00 H new ATOM 0 HB2 ASN A 31 4.064 7.499 -0.088 1.00 0.00 H new ATOM 0 HB3 ASN A 31 2.860 8.644 -0.646 1.00 0.00 H new ATOM 0 HD21 ASN A 31 2.181 5.281 -2.296 1.00 0.00 H new ATOM 0 HD22 ASN A 31 2.304 5.835 -0.623 1.00 0.00 H new ATOM 461 N GLY A 32 6.167 9.667 0.248 1.00 0.00 N ATOM 462 CA GLY A 32 6.613 10.669 1.256 1.00 0.00 C ATOM 463 C GLY A 32 5.929 10.371 2.590 1.00 0.00 C ATOM 464 O GLY A 32 6.072 11.098 3.553 1.00 0.00 O ATOM 0 H GLY A 32 6.661 8.775 0.275 1.00 0.00 H new ATOM 0 HA2 GLY A 32 7.696 10.630 1.371 1.00 0.00 H new ATOM 0 HA3 GLY A 32 6.364 11.676 0.922 1.00 0.00 H new ATOM 468 N ALA A 33 5.183 9.301 2.651 1.00 0.00 N ATOM 469 CA ALA A 33 4.486 8.945 3.917 1.00 0.00 C ATOM 470 C ALA A 33 5.519 8.620 4.998 1.00 0.00 C ATOM 471 O ALA A 33 6.635 8.237 4.710 1.00 0.00 O ATOM 472 CB ALA A 33 3.592 7.726 3.686 1.00 0.00 C ATOM 0 H ALA A 33 5.027 8.657 1.875 1.00 0.00 H new ATOM 0 HA ALA A 33 3.875 9.788 4.240 1.00 0.00 H new ATOM 0 HB1 ALA A 33 3.083 7.467 4.614 1.00 0.00 H new ATOM 0 HB2 ALA A 33 2.853 7.957 2.919 1.00 0.00 H new ATOM 0 HB3 ALA A 33 4.202 6.884 3.360 1.00 0.00 H new ATOM 478 N LYS A 34 5.155 8.776 6.242 1.00 0.00 N ATOM 479 CA LYS A 34 6.114 8.483 7.343 1.00 0.00 C ATOM 480 C LYS A 34 6.629 7.047 7.228 1.00 0.00 C ATOM 481 O LYS A 34 7.772 6.812 6.894 1.00 0.00 O ATOM 482 CB LYS A 34 5.400 8.641 8.686 1.00 0.00 C ATOM 483 CG LYS A 34 6.418 8.546 9.826 1.00 0.00 C ATOM 484 CD LYS A 34 5.736 7.988 11.076 1.00 0.00 C ATOM 485 CE LYS A 34 4.691 8.987 11.579 1.00 0.00 C ATOM 486 NZ LYS A 34 4.899 9.234 13.034 1.00 0.00 N ATOM 0 H LYS A 34 4.234 9.094 6.543 1.00 0.00 H new ATOM 0 HA LYS A 34 6.953 9.175 7.274 1.00 0.00 H new ATOM 0 HB2 LYS A 34 4.885 9.601 8.724 1.00 0.00 H new ATOM 0 HB3 LYS A 34 4.641 7.867 8.798 1.00 0.00 H new ATOM 0 HG2 LYS A 34 7.248 7.902 9.534 1.00 0.00 H new ATOM 0 HG3 LYS A 34 6.837 9.530 10.036 1.00 0.00 H new ATOM 0 HD2 LYS A 34 5.262 7.033 10.848 1.00 0.00 H new ATOM 0 HD3 LYS A 34 6.477 7.799 11.853 1.00 0.00 H new ATOM 0 HE2 LYS A 34 4.771 9.923 11.025 1.00 0.00 H new ATOM 0 HE3 LYS A 34 3.688 8.598 11.405 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 4.189 9.913 13.376 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 4.802 8.339 13.555 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 5.851 9.623 13.187 1.00 0.00 H new ATOM 500 N SER A 35 5.795 6.083 7.516 1.00 0.00 N ATOM 501 CA SER A 35 6.244 4.666 7.437 1.00 0.00 C ATOM 502 C SER A 35 5.101 3.781 6.940 1.00 0.00 C ATOM 503 O SER A 35 3.962 4.198 6.868 1.00 0.00 O ATOM 504 CB SER A 35 6.685 4.193 8.822 1.00 0.00 C ATOM 505 OG SER A 35 7.294 2.913 8.709 1.00 0.00 O ATOM 0 H SER A 35 4.825 6.217 7.802 1.00 0.00 H new ATOM 0 HA SER A 35 7.080 4.596 6.741 1.00 0.00 H new ATOM 0 HB2 SER A 35 7.387 4.905 9.256 1.00 0.00 H new ATOM 0 HB3 SER A 35 5.827 4.142 9.492 1.00 0.00 H new ATOM 0 HG SER A 35 7.580 2.607 9.595 1.00 0.00 H new ATOM 511 N GLY A 36 5.400 2.557 6.602 1.00 0.00 N ATOM 512 CA GLY A 36 4.340 1.632 6.115 1.00 0.00 C ATOM 513 C GLY A 36 4.532 0.253 6.753 1.00 0.00 C ATOM 514 O GLY A 36 5.623 -0.111 7.145 1.00 0.00 O ATOM 0 H GLY A 36 6.337 2.157 6.643 1.00 0.00 H new ATOM 0 HA2 GLY A 36 3.355 2.026 6.366 1.00 0.00 H new ATOM 0 HA3 GLY A 36 4.384 1.551 5.029 1.00 0.00 H new ATOM 518 N TYR A 37 3.480 -0.514 6.863 1.00 0.00 N ATOM 519 CA TYR A 37 3.598 -1.868 7.479 1.00 0.00 C ATOM 520 C TYR A 37 2.950 -2.907 6.564 1.00 0.00 C ATOM 521 O TYR A 37 1.946 -2.645 5.932 1.00 0.00 O ATOM 522 CB TYR A 37 2.888 -1.868 8.832 1.00 0.00 C ATOM 523 CG TYR A 37 3.453 -0.766 9.694 1.00 0.00 C ATOM 524 CD1 TYR A 37 4.573 -1.008 10.497 1.00 0.00 C ATOM 525 CD2 TYR A 37 2.856 0.501 9.688 1.00 0.00 C ATOM 526 CE1 TYR A 37 5.097 0.016 11.296 1.00 0.00 C ATOM 527 CE2 TYR A 37 3.379 1.525 10.487 1.00 0.00 C ATOM 528 CZ TYR A 37 4.499 1.283 11.290 1.00 0.00 C ATOM 529 OH TYR A 37 5.015 2.293 12.077 1.00 0.00 O ATOM 0 H TYR A 37 2.542 -0.261 6.552 1.00 0.00 H new ATOM 0 HA TYR A 37 4.651 -2.116 7.616 1.00 0.00 H new ATOM 0 HB2 TYR A 37 1.817 -1.723 8.693 1.00 0.00 H new ATOM 0 HB3 TYR A 37 3.018 -2.832 9.323 1.00 0.00 H new ATOM 0 HD1 TYR A 37 5.034 -1.985 10.501 1.00 0.00 H new ATOM 0 HD2 TYR A 37 1.992 0.688 9.067 1.00 0.00 H new ATOM 0 HE1 TYR A 37 5.961 -0.171 11.916 1.00 0.00 H new ATOM 0 HE2 TYR A 37 2.918 2.502 10.483 1.00 0.00 H new ATOM 0 HH TYR A 37 4.484 3.107 11.954 1.00 0.00 H new ATOM 539 N CYS A 38 3.513 -4.085 6.497 1.00 0.00 N ATOM 540 CA CYS A 38 2.927 -5.148 5.630 1.00 0.00 C ATOM 541 C CYS A 38 2.674 -6.400 6.466 1.00 0.00 C ATOM 542 O CYS A 38 3.544 -6.887 7.160 1.00 0.00 O ATOM 543 CB CYS A 38 3.893 -5.476 4.489 1.00 0.00 C ATOM 544 SG CYS A 38 4.997 -6.824 4.986 1.00 0.00 S ATOM 0 H CYS A 38 4.354 -4.356 7.006 1.00 0.00 H new ATOM 0 HA CYS A 38 1.985 -4.795 5.209 1.00 0.00 H new ATOM 0 HB2 CYS A 38 3.334 -5.762 3.598 1.00 0.00 H new ATOM 0 HB3 CYS A 38 4.477 -4.593 4.230 1.00 0.00 H new ATOM 549 N GLN A 39 1.484 -6.926 6.407 1.00 0.00 N ATOM 550 CA GLN A 39 1.171 -8.148 7.195 1.00 0.00 C ATOM 551 C GLN A 39 0.294 -9.086 6.361 1.00 0.00 C ATOM 552 O GLN A 39 0.513 -9.270 5.180 1.00 0.00 O ATOM 553 CB GLN A 39 0.436 -7.760 8.480 1.00 0.00 C ATOM 554 CG GLN A 39 1.342 -6.873 9.336 1.00 0.00 C ATOM 555 CD GLN A 39 0.670 -6.602 10.683 1.00 0.00 C ATOM 556 OE1 GLN A 39 0.432 -7.514 11.449 1.00 0.00 O ATOM 557 NE2 GLN A 39 0.356 -5.378 11.007 1.00 0.00 N ATOM 0 H GLN A 39 0.714 -6.562 5.846 1.00 0.00 H new ATOM 0 HA GLN A 39 2.099 -8.658 7.454 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -0.486 -7.231 8.239 1.00 0.00 H new ATOM 0 HB3 GLN A 39 0.155 -8.655 9.035 1.00 0.00 H new ATOM 0 HG2 GLN A 39 2.305 -7.360 9.490 1.00 0.00 H new ATOM 0 HG3 GLN A 39 1.539 -5.933 8.821 1.00 0.00 H new ATOM 0 HE21 GLN A 39 0.556 -4.613 10.363 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -0.090 -5.186 11.904 1.00 0.00 H new ATOM 566 N ILE A 40 -0.696 -9.682 6.967 1.00 0.00 N ATOM 567 CA ILE A 40 -1.575 -10.614 6.211 1.00 0.00 C ATOM 568 C ILE A 40 -2.798 -9.865 5.683 1.00 0.00 C ATOM 569 O ILE A 40 -3.221 -8.870 6.240 1.00 0.00 O ATOM 570 CB ILE A 40 -2.018 -11.753 7.138 1.00 0.00 C ATOM 571 CG1 ILE A 40 -2.946 -11.210 8.232 1.00 0.00 C ATOM 572 CG2 ILE A 40 -0.787 -12.384 7.791 1.00 0.00 C ATOM 573 CD1 ILE A 40 -3.365 -12.356 9.155 1.00 0.00 C ATOM 0 H ILE A 40 -0.933 -9.563 7.952 1.00 0.00 H new ATOM 0 HA ILE A 40 -1.026 -11.027 5.365 1.00 0.00 H new ATOM 0 HB ILE A 40 -2.552 -12.501 6.552 1.00 0.00 H new ATOM 0 HG12 ILE A 40 -2.437 -10.434 8.804 1.00 0.00 H new ATOM 0 HG13 ILE A 40 -3.826 -10.749 7.783 1.00 0.00 H new ATOM 0 HG21 ILE A 40 -1.100 -13.194 8.450 1.00 0.00 H new ATOM 0 HG22 ILE A 40 -0.128 -12.779 7.018 1.00 0.00 H new ATOM 0 HG23 ILE A 40 -0.255 -11.629 8.370 1.00 0.00 H new ATOM 0 HD11 ILE A 40 -4.025 -11.973 9.934 1.00 0.00 H new ATOM 0 HD12 ILE A 40 -3.890 -13.116 8.576 1.00 0.00 H new ATOM 0 HD13 ILE A 40 -2.480 -12.796 9.614 1.00 0.00 H new ATOM 585 N LEU A 41 -3.365 -10.335 4.608 1.00 0.00 N ATOM 586 CA LEU A 41 -4.556 -9.658 4.030 1.00 0.00 C ATOM 587 C LEU A 41 -5.819 -10.194 4.710 1.00 0.00 C ATOM 588 O LEU A 41 -5.946 -11.377 4.955 1.00 0.00 O ATOM 589 CB LEU A 41 -4.615 -9.935 2.526 1.00 0.00 C ATOM 590 CG LEU A 41 -5.706 -9.076 1.888 1.00 0.00 C ATOM 591 CD1 LEU A 41 -5.335 -7.597 2.014 1.00 0.00 C ATOM 592 CD2 LEU A 41 -5.841 -9.439 0.408 1.00 0.00 C ATOM 0 H LEU A 41 -3.052 -11.164 4.103 1.00 0.00 H new ATOM 0 HA LEU A 41 -4.488 -8.582 4.193 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -3.651 -9.715 2.068 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -4.819 -10.991 2.348 1.00 0.00 H new ATOM 0 HG LEU A 41 -6.652 -9.258 2.398 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -6.114 -6.986 1.558 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -5.238 -7.335 3.068 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -4.388 -7.415 1.506 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -6.619 -8.826 -0.047 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -4.893 -9.258 -0.099 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -6.107 -10.492 0.314 1.00 0.00 H new ATOM 604 N GLY A 42 -6.748 -9.333 5.026 1.00 0.00 N ATOM 605 CA GLY A 42 -7.994 -9.797 5.703 1.00 0.00 C ATOM 606 C GLY A 42 -8.541 -11.030 4.985 1.00 0.00 C ATOM 607 O GLY A 42 -9.070 -11.934 5.602 1.00 0.00 O ATOM 0 H GLY A 42 -6.699 -8.330 4.845 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -7.786 -10.034 6.746 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -8.739 -9.002 5.699 1.00 0.00 H new ATOM 611 N THR A 43 -8.417 -11.080 3.688 1.00 0.00 N ATOM 612 CA THR A 43 -8.926 -12.262 2.940 1.00 0.00 C ATOM 613 C THR A 43 -7.756 -13.188 2.606 1.00 0.00 C ATOM 614 O THR A 43 -7.312 -13.963 3.430 1.00 0.00 O ATOM 615 CB THR A 43 -9.598 -11.797 1.645 1.00 0.00 C ATOM 616 OG1 THR A 43 -8.721 -10.924 0.947 1.00 0.00 O ATOM 617 CG2 THR A 43 -10.897 -11.061 1.976 1.00 0.00 C ATOM 0 H THR A 43 -7.986 -10.355 3.115 1.00 0.00 H new ATOM 0 HA THR A 43 -9.653 -12.797 3.551 1.00 0.00 H new ATOM 0 HB THR A 43 -9.824 -12.662 1.022 1.00 0.00 H new ATOM 0 HG1 THR A 43 -9.148 -10.626 0.117 1.00 0.00 H new ATOM 0 HG21 THR A 43 -11.374 -10.731 1.053 1.00 0.00 H new ATOM 0 HG22 THR A 43 -11.569 -11.732 2.512 1.00 0.00 H new ATOM 0 HG23 THR A 43 -10.676 -10.195 2.600 1.00 0.00 H new ATOM 625 N TYR A 44 -7.253 -13.109 1.404 1.00 0.00 N ATOM 626 CA TYR A 44 -6.107 -13.975 1.007 1.00 0.00 C ATOM 627 C TYR A 44 -4.942 -13.094 0.551 1.00 0.00 C ATOM 628 O TYR A 44 -5.138 -12.032 -0.005 1.00 0.00 O ATOM 629 CB TYR A 44 -6.533 -14.893 -0.140 1.00 0.00 C ATOM 630 CG TYR A 44 -7.673 -15.772 0.316 1.00 0.00 C ATOM 631 CD1 TYR A 44 -7.411 -16.922 1.070 1.00 0.00 C ATOM 632 CD2 TYR A 44 -8.991 -15.437 -0.016 1.00 0.00 C ATOM 633 CE1 TYR A 44 -8.468 -17.737 1.492 1.00 0.00 C ATOM 634 CE2 TYR A 44 -10.047 -16.253 0.407 1.00 0.00 C ATOM 635 CZ TYR A 44 -9.786 -17.403 1.161 1.00 0.00 C ATOM 636 OH TYR A 44 -10.827 -18.207 1.578 1.00 0.00 O ATOM 0 H TYR A 44 -7.589 -12.478 0.676 1.00 0.00 H new ATOM 0 HA TYR A 44 -5.796 -14.581 1.858 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -6.840 -14.299 -1.001 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -5.691 -15.507 -0.460 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -6.394 -17.180 1.326 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -9.193 -14.550 -0.598 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -8.266 -18.624 2.074 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -11.064 -15.995 0.151 1.00 0.00 H new ATOM 0 HH TYR A 44 -11.676 -17.832 1.264 1.00 0.00 H new ATOM 646 N GLY A 45 -3.733 -13.524 0.778 1.00 0.00 N ATOM 647 CA GLY A 45 -2.561 -12.705 0.354 1.00 0.00 C ATOM 648 C GLY A 45 -2.102 -11.813 1.510 1.00 0.00 C ATOM 649 O GLY A 45 -2.431 -12.047 2.657 1.00 0.00 O ATOM 0 H GLY A 45 -3.504 -14.405 1.238 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -1.746 -13.357 0.040 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -2.828 -12.091 -0.506 1.00 0.00 H new ATOM 653 N ASN A 46 -1.334 -10.799 1.214 1.00 0.00 N ATOM 654 CA ASN A 46 -0.831 -9.891 2.275 1.00 0.00 C ATOM 655 C ASN A 46 -1.420 -8.493 2.080 1.00 0.00 C ATOM 656 O ASN A 46 -1.973 -8.184 1.043 1.00 0.00 O ATOM 657 CB ASN A 46 0.691 -9.820 2.183 1.00 0.00 C ATOM 658 CG ASN A 46 1.289 -11.193 2.492 1.00 0.00 C ATOM 659 OD1 ASN A 46 2.129 -11.681 1.762 1.00 0.00 O ATOM 660 ND2 ASN A 46 0.892 -11.840 3.553 1.00 0.00 N ATOM 0 H ASN A 46 -1.032 -10.562 0.269 1.00 0.00 H new ATOM 0 HA ASN A 46 -1.127 -10.269 3.253 1.00 0.00 H new ATOM 0 HB2 ASN A 46 0.990 -9.498 1.186 1.00 0.00 H new ATOM 0 HB3 ASN A 46 1.074 -9.079 2.885 1.00 0.00 H new ATOM 0 HD21 ASN A 46 1.287 -12.755 3.770 1.00 0.00 H new ATOM 0 HD22 ASN A 46 0.187 -11.431 4.166 1.00 0.00 H new ATOM 667 N GLY A 47 -1.303 -7.645 3.068 1.00 0.00 N ATOM 668 CA GLY A 47 -1.858 -6.264 2.934 1.00 0.00 C ATOM 669 C GLY A 47 -0.815 -5.242 3.392 1.00 0.00 C ATOM 670 O GLY A 47 0.063 -5.547 4.175 1.00 0.00 O ATOM 0 H GLY A 47 -0.849 -7.847 3.959 1.00 0.00 H new ATOM 0 HA2 GLY A 47 -2.138 -6.073 1.898 1.00 0.00 H new ATOM 0 HA3 GLY A 47 -2.764 -6.166 3.532 1.00 0.00 H new ATOM 674 N CYS A 48 -0.904 -4.029 2.911 1.00 0.00 N ATOM 675 CA CYS A 48 0.084 -2.991 3.321 1.00 0.00 C ATOM 676 C CYS A 48 -0.632 -1.668 3.596 1.00 0.00 C ATOM 677 O CYS A 48 -1.275 -1.111 2.728 1.00 0.00 O ATOM 678 CB CYS A 48 1.106 -2.783 2.200 1.00 0.00 C ATOM 679 SG CYS A 48 2.728 -3.388 2.732 1.00 0.00 S ATOM 0 H CYS A 48 -1.617 -3.714 2.253 1.00 0.00 H new ATOM 0 HA CYS A 48 0.591 -3.324 4.226 1.00 0.00 H new ATOM 0 HB2 CYS A 48 0.787 -3.311 1.301 1.00 0.00 H new ATOM 0 HB3 CYS A 48 1.168 -1.726 1.943 1.00 0.00 H new ATOM 684 N TRP A 49 -0.506 -1.148 4.792 1.00 0.00 N ATOM 685 CA TRP A 49 -1.159 0.153 5.113 1.00 0.00 C ATOM 686 C TRP A 49 -0.076 1.215 5.307 1.00 0.00 C ATOM 687 O TRP A 49 0.929 0.981 5.948 1.00 0.00 O ATOM 688 CB TRP A 49 -2.001 0.030 6.389 1.00 0.00 C ATOM 689 CG TRP A 49 -1.539 -1.133 7.203 1.00 0.00 C ATOM 690 CD1 TRP A 49 -0.570 -1.084 8.143 1.00 0.00 C ATOM 691 CD2 TRP A 49 -2.018 -2.510 7.181 1.00 0.00 C ATOM 692 NE1 TRP A 49 -0.417 -2.344 8.694 1.00 0.00 N ATOM 693 CE2 TRP A 49 -1.287 -3.256 8.134 1.00 0.00 C ATOM 694 CE3 TRP A 49 -3.003 -3.179 6.431 1.00 0.00 C ATOM 695 CZ2 TRP A 49 -1.525 -4.615 8.338 1.00 0.00 C ATOM 696 CZ3 TRP A 49 -3.245 -4.547 6.635 1.00 0.00 C ATOM 697 CH2 TRP A 49 -2.507 -5.264 7.586 1.00 0.00 C ATOM 0 H TRP A 49 0.021 -1.570 5.557 1.00 0.00 H new ATOM 0 HA TRP A 49 -1.818 0.438 4.293 1.00 0.00 H new ATOM 0 HB2 TRP A 49 -1.923 0.946 6.974 1.00 0.00 H new ATOM 0 HB3 TRP A 49 -3.052 -0.094 6.129 1.00 0.00 H new ATOM 0 HD1 TRP A 49 -0.007 -0.205 8.419 1.00 0.00 H new ATOM 0 HE1 TRP A 49 0.257 -2.571 9.425 1.00 0.00 H new ATOM 0 HE3 TRP A 49 -3.576 -2.637 5.694 1.00 0.00 H new ATOM 0 HZ2 TRP A 49 -0.953 -5.162 9.073 1.00 0.00 H new ATOM 0 HZ3 TRP A 49 -4.005 -5.050 6.055 1.00 0.00 H new ATOM 0 HH2 TRP A 49 -2.697 -6.316 7.737 1.00 0.00 H new ATOM 708 N CYS A 50 -0.275 2.379 4.752 1.00 0.00 N ATOM 709 CA CYS A 50 0.741 3.463 4.893 1.00 0.00 C ATOM 710 C CYS A 50 0.165 4.573 5.772 1.00 0.00 C ATOM 711 O CYS A 50 -0.912 5.075 5.522 1.00 0.00 O ATOM 712 CB CYS A 50 1.085 4.020 3.508 1.00 0.00 C ATOM 713 SG CYS A 50 2.669 4.892 3.580 1.00 0.00 S ATOM 0 H CYS A 50 -1.099 2.628 4.205 1.00 0.00 H new ATOM 0 HA CYS A 50 1.647 3.068 5.353 1.00 0.00 H new ATOM 0 HB2 CYS A 50 1.138 3.209 2.782 1.00 0.00 H new ATOM 0 HB3 CYS A 50 0.300 4.698 3.172 1.00 0.00 H new ATOM 718 N ILE A 51 0.870 4.950 6.808 1.00 0.00 N ATOM 719 CA ILE A 51 0.357 6.015 7.715 1.00 0.00 C ATOM 720 C ILE A 51 1.268 7.243 7.658 1.00 0.00 C ATOM 721 O ILE A 51 2.479 7.139 7.698 1.00 0.00 O ATOM 722 CB ILE A 51 0.313 5.475 9.144 1.00 0.00 C ATOM 723 CG1 ILE A 51 -0.556 4.215 9.178 1.00 0.00 C ATOM 724 CG2 ILE A 51 -0.284 6.531 10.073 1.00 0.00 C ATOM 725 CD1 ILE A 51 -0.458 3.561 10.557 1.00 0.00 C ATOM 0 H ILE A 51 1.779 4.565 7.063 1.00 0.00 H new ATOM 0 HA ILE A 51 -0.644 6.307 7.397 1.00 0.00 H new ATOM 0 HB ILE A 51 1.323 5.234 9.475 1.00 0.00 H new ATOM 0 HG12 ILE A 51 -1.593 4.470 8.958 1.00 0.00 H new ATOM 0 HG13 ILE A 51 -0.230 3.515 8.409 1.00 0.00 H new ATOM 0 HG21 ILE A 51 -0.315 6.144 11.092 1.00 0.00 H new ATOM 0 HG22 ILE A 51 0.331 7.430 10.045 1.00 0.00 H new ATOM 0 HG23 ILE A 51 -1.295 6.773 9.746 1.00 0.00 H new ATOM 0 HD11 ILE A 51 -1.077 2.664 10.579 1.00 0.00 H new ATOM 0 HD12 ILE A 51 0.579 3.291 10.759 1.00 0.00 H new ATOM 0 HD13 ILE A 51 -0.805 4.261 11.317 1.00 0.00 H new ATOM 737 N ALA A 52 0.685 8.409 7.570 1.00 0.00 N ATOM 738 CA ALA A 52 1.495 9.658 7.516 1.00 0.00 C ATOM 739 C ALA A 52 0.562 10.864 7.638 1.00 0.00 C ATOM 740 O ALA A 52 0.724 11.703 8.502 1.00 0.00 O ATOM 741 CB ALA A 52 2.245 9.727 6.187 1.00 0.00 C ATOM 0 H ALA A 52 -0.325 8.549 7.533 1.00 0.00 H new ATOM 0 HA ALA A 52 2.215 9.663 8.335 1.00 0.00 H new ATOM 0 HB1 ALA A 52 2.837 10.642 6.150 1.00 0.00 H new ATOM 0 HB2 ALA A 52 2.905 8.864 6.096 1.00 0.00 H new ATOM 0 HB3 ALA A 52 1.529 9.725 5.365 1.00 0.00 H new ATOM 747 N LEU A 53 -0.418 10.949 6.781 1.00 0.00 N ATOM 748 CA LEU A 53 -1.376 12.089 6.839 1.00 0.00 C ATOM 749 C LEU A 53 -2.807 11.548 6.792 1.00 0.00 C ATOM 750 O LEU A 53 -3.469 11.605 5.775 1.00 0.00 O ATOM 751 CB LEU A 53 -1.144 13.017 5.645 1.00 0.00 C ATOM 752 CG LEU A 53 -2.024 14.260 5.787 1.00 0.00 C ATOM 753 CD1 LEU A 53 -1.141 15.497 5.953 1.00 0.00 C ATOM 754 CD2 LEU A 53 -2.889 14.417 4.534 1.00 0.00 C ATOM 0 H LEU A 53 -0.597 10.273 6.038 1.00 0.00 H new ATOM 0 HA LEU A 53 -1.223 12.646 7.764 1.00 0.00 H new ATOM 0 HB2 LEU A 53 -0.094 13.306 5.594 1.00 0.00 H new ATOM 0 HB3 LEU A 53 -1.378 12.497 4.716 1.00 0.00 H new ATOM 0 HG LEU A 53 -2.665 14.152 6.662 1.00 0.00 H new ATOM 0 HD11 LEU A 53 -1.770 16.382 6.054 1.00 0.00 H new ATOM 0 HD12 LEU A 53 -0.524 15.387 6.845 1.00 0.00 H new ATOM 0 HD13 LEU A 53 -0.499 15.606 5.079 1.00 0.00 H new ATOM 0 HD21 LEU A 53 -3.517 15.302 4.634 1.00 0.00 H new ATOM 0 HD22 LEU A 53 -2.247 14.524 3.660 1.00 0.00 H new ATOM 0 HD23 LEU A 53 -3.520 13.536 4.415 1.00 0.00 H new ATOM 766 N PRO A 54 -3.274 11.019 7.889 1.00 0.00 N ATOM 767 CA PRO A 54 -4.647 10.443 7.991 1.00 0.00 C ATOM 768 C PRO A 54 -5.739 11.451 7.623 1.00 0.00 C ATOM 769 O PRO A 54 -6.844 11.082 7.281 1.00 0.00 O ATOM 770 CB PRO A 54 -4.783 10.042 9.457 1.00 0.00 C ATOM 771 CG PRO A 54 -3.392 9.954 9.990 1.00 0.00 C ATOM 772 CD PRO A 54 -2.540 10.911 9.157 1.00 0.00 C ATOM 0 HA PRO A 54 -4.772 9.612 7.297 1.00 0.00 H new ATOM 0 HB2 PRO A 54 -5.367 10.778 10.010 1.00 0.00 H new ATOM 0 HB3 PRO A 54 -5.299 9.087 9.554 1.00 0.00 H new ATOM 0 HG2 PRO A 54 -3.364 10.229 11.044 1.00 0.00 H new ATOM 0 HG3 PRO A 54 -3.013 8.935 9.916 1.00 0.00 H new ATOM 0 HD2 PRO A 54 -2.436 11.881 9.643 1.00 0.00 H new ATOM 0 HD3 PRO A 54 -1.533 10.521 9.005 1.00 0.00 H new ATOM 780 N ASP A 55 -5.443 12.719 7.691 1.00 0.00 N ATOM 781 CA ASP A 55 -6.477 13.731 7.341 1.00 0.00 C ATOM 782 C ASP A 55 -7.106 13.339 6.007 1.00 0.00 C ATOM 783 O ASP A 55 -8.286 13.525 5.782 1.00 0.00 O ATOM 784 CB ASP A 55 -5.824 15.110 7.218 1.00 0.00 C ATOM 785 CG ASP A 55 -5.349 15.576 8.595 1.00 0.00 C ATOM 786 OD1 ASP A 55 -5.726 14.951 9.573 1.00 0.00 O ATOM 787 OD2 ASP A 55 -4.617 16.550 8.648 1.00 0.00 O ATOM 0 H ASP A 55 -4.538 13.096 7.971 1.00 0.00 H new ATOM 0 HA ASP A 55 -7.242 13.770 8.117 1.00 0.00 H new ATOM 0 HB2 ASP A 55 -4.982 15.065 6.528 1.00 0.00 H new ATOM 0 HB3 ASP A 55 -6.536 15.825 6.806 1.00 0.00 H new ATOM 792 N ASN A 56 -6.320 12.790 5.124 1.00 0.00 N ATOM 793 CA ASN A 56 -6.850 12.370 3.800 1.00 0.00 C ATOM 794 C ASN A 56 -6.889 10.842 3.730 1.00 0.00 C ATOM 795 O ASN A 56 -5.892 10.179 3.941 1.00 0.00 O ATOM 796 CB ASN A 56 -5.928 12.902 2.707 1.00 0.00 C ATOM 797 CG ASN A 56 -6.012 14.428 2.663 1.00 0.00 C ATOM 798 OD1 ASN A 56 -5.379 15.060 1.840 1.00 0.00 O ATOM 799 ND2 ASN A 56 -6.774 15.053 3.519 1.00 0.00 N ATOM 0 H ASN A 56 -5.325 12.613 5.265 1.00 0.00 H new ATOM 0 HA ASN A 56 -7.856 12.765 3.662 1.00 0.00 H new ATOM 0 HB2 ASN A 56 -4.902 12.590 2.899 1.00 0.00 H new ATOM 0 HB3 ASN A 56 -6.213 12.484 1.741 1.00 0.00 H new ATOM 0 HD21 ASN A 56 -6.838 16.071 3.497 1.00 0.00 H new ATOM 0 HD22 ASN A 56 -7.306 14.524 4.210 1.00 0.00 H new ATOM 806 N VAL A 57 -8.025 10.274 3.427 1.00 0.00 N ATOM 807 CA VAL A 57 -8.113 8.789 3.337 1.00 0.00 C ATOM 808 C VAL A 57 -8.960 8.389 2.125 1.00 0.00 C ATOM 809 O VAL A 57 -10.030 7.832 2.267 1.00 0.00 O ATOM 810 CB VAL A 57 -8.755 8.239 4.612 1.00 0.00 C ATOM 811 CG1 VAL A 57 -8.746 6.709 4.571 1.00 0.00 C ATOM 812 CG2 VAL A 57 -7.962 8.719 5.829 1.00 0.00 C ATOM 0 H VAL A 57 -8.894 10.773 3.238 1.00 0.00 H new ATOM 0 HA VAL A 57 -7.110 8.377 3.224 1.00 0.00 H new ATOM 0 HB VAL A 57 -9.783 8.594 4.682 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -9.204 6.318 5.480 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -9.310 6.365 3.704 1.00 0.00 H new ATOM 0 HG13 VAL A 57 -7.718 6.353 4.500 1.00 0.00 H new ATOM 0 HG21 VAL A 57 -8.419 8.328 6.738 1.00 0.00 H new ATOM 0 HG22 VAL A 57 -6.934 8.363 5.757 1.00 0.00 H new ATOM 0 HG23 VAL A 57 -7.967 9.809 5.860 1.00 0.00 H new ATOM 822 N PRO A 58 -8.482 8.669 0.942 1.00 0.00 N ATOM 823 CA PRO A 58 -9.182 8.340 -0.322 1.00 0.00 C ATOM 824 C PRO A 58 -8.702 7.012 -0.906 1.00 0.00 C ATOM 825 O PRO A 58 -7.573 6.611 -0.698 1.00 0.00 O ATOM 826 CB PRO A 58 -8.755 9.488 -1.220 1.00 0.00 C ATOM 827 CG PRO A 58 -7.338 9.755 -0.820 1.00 0.00 C ATOM 828 CD PRO A 58 -7.206 9.341 0.655 1.00 0.00 C ATOM 0 HA PRO A 58 -10.260 8.230 -0.200 1.00 0.00 H new ATOM 0 HB2 PRO A 58 -8.828 9.219 -2.274 1.00 0.00 H new ATOM 0 HB3 PRO A 58 -9.384 10.366 -1.071 1.00 0.00 H new ATOM 0 HG2 PRO A 58 -6.647 9.188 -1.444 1.00 0.00 H new ATOM 0 HG3 PRO A 58 -7.092 10.809 -0.949 1.00 0.00 H new ATOM 0 HD2 PRO A 58 -6.358 8.674 0.810 1.00 0.00 H new ATOM 0 HD3 PRO A 58 -7.054 10.205 1.302 1.00 0.00 H new ATOM 836 N ILE A 59 -9.536 6.335 -1.643 1.00 0.00 N ATOM 837 CA ILE A 59 -9.116 5.050 -2.249 1.00 0.00 C ATOM 838 C ILE A 59 -9.420 5.099 -3.742 1.00 0.00 C ATOM 839 O ILE A 59 -10.544 5.305 -4.154 1.00 0.00 O ATOM 840 CB ILE A 59 -9.873 3.907 -1.579 1.00 0.00 C ATOM 841 CG1 ILE A 59 -9.616 3.965 -0.073 1.00 0.00 C ATOM 842 CG2 ILE A 59 -9.368 2.573 -2.122 1.00 0.00 C ATOM 843 CD1 ILE A 59 -10.632 3.089 0.655 1.00 0.00 C ATOM 0 H ILE A 59 -10.493 6.620 -1.850 1.00 0.00 H new ATOM 0 HA ILE A 59 -8.048 4.886 -2.106 1.00 0.00 H new ATOM 0 HB ILE A 59 -10.940 4.000 -1.783 1.00 0.00 H new ATOM 0 HG12 ILE A 59 -8.604 3.625 0.147 1.00 0.00 H new ATOM 0 HG13 ILE A 59 -9.690 4.994 0.279 1.00 0.00 H new ATOM 0 HG21 ILE A 59 -9.909 1.757 -1.643 1.00 0.00 H new ATOM 0 HG22 ILE A 59 -9.531 2.534 -3.199 1.00 0.00 H new ATOM 0 HG23 ILE A 59 -8.303 2.475 -1.912 1.00 0.00 H new ATOM 0 HD11 ILE A 59 -10.447 3.132 1.728 1.00 0.00 H new ATOM 0 HD12 ILE A 59 -11.639 3.449 0.446 1.00 0.00 H new ATOM 0 HD13 ILE A 59 -10.537 2.059 0.311 1.00 0.00 H new ATOM 855 N ARG A 60 -8.421 4.930 -4.557 1.00 0.00 N ATOM 856 CA ARG A 60 -8.640 4.987 -6.026 1.00 0.00 C ATOM 857 C ARG A 60 -9.725 3.997 -6.452 1.00 0.00 C ATOM 858 O ARG A 60 -10.490 4.263 -7.358 1.00 0.00 O ATOM 859 CB ARG A 60 -7.332 4.658 -6.747 1.00 0.00 C ATOM 860 CG ARG A 60 -7.577 4.591 -8.258 1.00 0.00 C ATOM 861 CD ARG A 60 -8.240 5.885 -8.729 1.00 0.00 C ATOM 862 NE ARG A 60 -8.042 6.039 -10.197 1.00 0.00 N ATOM 863 CZ ARG A 60 -8.790 5.367 -11.030 1.00 0.00 C ATOM 864 NH1 ARG A 60 -9.713 4.563 -10.577 1.00 0.00 N ATOM 865 NH2 ARG A 60 -8.614 5.499 -12.316 1.00 0.00 N ATOM 0 H ARG A 60 -7.459 4.754 -4.269 1.00 0.00 H new ATOM 0 HA ARG A 60 -8.967 5.992 -6.292 1.00 0.00 H new ATOM 0 HB2 ARG A 60 -6.582 5.417 -6.524 1.00 0.00 H new ATOM 0 HB3 ARG A 60 -6.938 3.706 -6.390 1.00 0.00 H new ATOM 0 HG2 ARG A 60 -6.633 4.442 -8.783 1.00 0.00 H new ATOM 0 HG3 ARG A 60 -8.212 3.738 -8.496 1.00 0.00 H new ATOM 0 HD2 ARG A 60 -9.304 5.867 -8.495 1.00 0.00 H new ATOM 0 HD3 ARG A 60 -7.812 6.738 -8.202 1.00 0.00 H new ATOM 0 HE ARG A 60 -7.322 6.669 -10.552 1.00 0.00 H new ATOM 0 HH11 ARG A 60 -9.850 4.459 -9.572 1.00 0.00 H new ATOM 0 HH12 ARG A 60 -10.297 4.038 -11.228 1.00 0.00 H new ATOM 0 HH21 ARG A 60 -7.892 6.127 -12.670 1.00 0.00 H new ATOM 0 HH22 ARG A 60 -9.198 4.974 -12.967 1.00 0.00 H new ATOM 879 N ILE A 61 -9.788 2.854 -5.828 1.00 0.00 N ATOM 880 CA ILE A 61 -10.816 1.849 -6.225 1.00 0.00 C ATOM 881 C ILE A 61 -11.526 1.304 -4.980 1.00 0.00 C ATOM 882 O ILE A 61 -10.977 1.301 -3.900 1.00 0.00 O ATOM 883 CB ILE A 61 -10.129 0.699 -6.974 1.00 0.00 C ATOM 884 CG1 ILE A 61 -8.739 0.428 -6.378 1.00 0.00 C ATOM 885 CG2 ILE A 61 -9.977 1.075 -8.449 1.00 0.00 C ATOM 886 CD1 ILE A 61 -8.879 -0.102 -4.949 1.00 0.00 C ATOM 0 H ILE A 61 -9.175 2.572 -5.063 1.00 0.00 H new ATOM 0 HA ILE A 61 -11.555 2.322 -6.872 1.00 0.00 H new ATOM 0 HB ILE A 61 -10.739 -0.199 -6.877 1.00 0.00 H new ATOM 0 HG12 ILE A 61 -8.205 -0.296 -6.993 1.00 0.00 H new ATOM 0 HG13 ILE A 61 -8.148 1.344 -6.379 1.00 0.00 H new ATOM 0 HG21 ILE A 61 -9.489 0.260 -8.984 1.00 0.00 H new ATOM 0 HG22 ILE A 61 -10.961 1.255 -8.882 1.00 0.00 H new ATOM 0 HG23 ILE A 61 -9.372 1.978 -8.534 1.00 0.00 H new ATOM 0 HD11 ILE A 61 -7.890 -0.292 -4.533 1.00 0.00 H new ATOM 0 HD12 ILE A 61 -9.395 0.637 -4.336 1.00 0.00 H new ATOM 0 HD13 ILE A 61 -9.452 -1.029 -4.959 1.00 0.00 H new ATOM 898 N PRO A 62 -12.740 0.838 -5.133 1.00 0.00 N ATOM 899 CA PRO A 62 -13.531 0.276 -4.000 1.00 0.00 C ATOM 900 C PRO A 62 -12.796 -0.871 -3.299 1.00 0.00 C ATOM 901 O PRO A 62 -13.095 -1.217 -2.172 1.00 0.00 O ATOM 902 CB PRO A 62 -14.826 -0.234 -4.649 1.00 0.00 C ATOM 903 CG PRO A 62 -14.577 -0.243 -6.123 1.00 0.00 C ATOM 904 CD PRO A 62 -13.495 0.796 -6.392 1.00 0.00 C ATOM 0 HA PRO A 62 -13.708 1.025 -3.229 1.00 0.00 H new ATOM 0 HB2 PRO A 62 -15.074 -1.233 -4.290 1.00 0.00 H new ATOM 0 HB3 PRO A 62 -15.667 0.413 -4.400 1.00 0.00 H new ATOM 0 HG2 PRO A 62 -14.256 -1.230 -6.455 1.00 0.00 H new ATOM 0 HG3 PRO A 62 -15.488 -0.003 -6.671 1.00 0.00 H new ATOM 0 HD2 PRO A 62 -12.861 0.508 -7.231 1.00 0.00 H new ATOM 0 HD3 PRO A 62 -13.924 1.768 -6.636 1.00 0.00 H new ATOM 912 N GLY A 63 -11.837 -1.463 -3.957 1.00 0.00 N ATOM 913 CA GLY A 63 -11.083 -2.585 -3.330 1.00 0.00 C ATOM 914 C GLY A 63 -10.717 -3.616 -4.399 1.00 0.00 C ATOM 915 O GLY A 63 -10.549 -4.786 -4.116 1.00 0.00 O ATOM 0 H GLY A 63 -11.543 -1.218 -4.902 1.00 0.00 H new ATOM 0 HA2 GLY A 63 -10.180 -2.207 -2.850 1.00 0.00 H new ATOM 0 HA3 GLY A 63 -11.686 -3.052 -2.551 1.00 0.00 H new ATOM 919 N LYS A 64 -10.590 -3.192 -5.626 1.00 0.00 N ATOM 920 CA LYS A 64 -10.236 -4.140 -6.715 1.00 0.00 C ATOM 921 C LYS A 64 -8.766 -3.953 -7.096 1.00 0.00 C ATOM 922 O LYS A 64 -8.231 -2.864 -7.021 1.00 0.00 O ATOM 923 CB LYS A 64 -11.117 -3.869 -7.936 1.00 0.00 C ATOM 924 CG LYS A 64 -12.576 -4.173 -7.589 1.00 0.00 C ATOM 925 CD LYS A 64 -13.456 -3.905 -8.812 1.00 0.00 C ATOM 926 CE LYS A 64 -13.096 -4.891 -9.927 1.00 0.00 C ATOM 927 NZ LYS A 64 -14.282 -5.106 -10.803 1.00 0.00 N ATOM 0 H LYS A 64 -10.717 -2.224 -5.921 1.00 0.00 H new ATOM 0 HA LYS A 64 -10.396 -5.162 -6.372 1.00 0.00 H new ATOM 0 HB2 LYS A 64 -11.015 -2.830 -8.248 1.00 0.00 H new ATOM 0 HB3 LYS A 64 -10.795 -4.487 -8.775 1.00 0.00 H new ATOM 0 HG2 LYS A 64 -12.678 -5.212 -7.275 1.00 0.00 H new ATOM 0 HG3 LYS A 64 -12.899 -3.554 -6.752 1.00 0.00 H new ATOM 0 HD2 LYS A 64 -14.508 -4.009 -8.546 1.00 0.00 H new ATOM 0 HD3 LYS A 64 -13.314 -2.881 -9.158 1.00 0.00 H new ATOM 0 HE2 LYS A 64 -12.263 -4.504 -10.514 1.00 0.00 H new ATOM 0 HE3 LYS A 64 -12.771 -5.839 -9.498 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -14.037 -5.776 -11.560 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 -15.065 -5.493 -10.238 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 -14.572 -4.200 -11.223 1.00 0.00 H new ATOM 941 N CYS A 65 -8.114 -5.006 -7.508 1.00 0.00 N ATOM 942 CA CYS A 65 -6.680 -4.900 -7.899 1.00 0.00 C ATOM 943 C CYS A 65 -6.536 -5.256 -9.380 1.00 0.00 C ATOM 944 O CYS A 65 -7.390 -5.896 -9.959 1.00 0.00 O ATOM 945 CB CYS A 65 -5.851 -5.872 -7.058 1.00 0.00 C ATOM 946 SG CYS A 65 -5.968 -5.415 -5.310 1.00 0.00 S ATOM 0 H CYS A 65 -8.516 -5.940 -7.591 1.00 0.00 H new ATOM 0 HA CYS A 65 -6.327 -3.883 -7.730 1.00 0.00 H new ATOM 0 HB2 CYS A 65 -6.210 -6.891 -7.203 1.00 0.00 H new ATOM 0 HB3 CYS A 65 -4.810 -5.852 -7.381 1.00 0.00 H new ATOM 951 N HIS A 66 -5.465 -4.843 -9.997 1.00 0.00 N ATOM 952 CA HIS A 66 -5.270 -5.159 -11.439 1.00 0.00 C ATOM 953 C HIS A 66 -6.562 -4.862 -12.204 1.00 0.00 C ATOM 954 O HIS A 66 -6.882 -3.695 -12.357 1.00 0.00 O ATOM 955 CB HIS A 66 -4.913 -6.638 -11.596 1.00 0.00 C ATOM 956 CG HIS A 66 -3.700 -6.953 -10.762 1.00 0.00 C ATOM 957 ND1 HIS A 66 -2.444 -6.447 -11.065 1.00 0.00 N ATOM 958 CD2 HIS A 66 -3.535 -7.720 -9.635 1.00 0.00 C ATOM 959 CE1 HIS A 66 -1.586 -6.912 -10.137 1.00 0.00 C ATOM 960 NE2 HIS A 66 -2.201 -7.691 -9.246 1.00 0.00 N ATOM 961 OXT HIS A 66 -7.210 -5.808 -12.622 1.00 0.00 O ATOM 0 H HIS A 66 -4.717 -4.301 -9.566 1.00 0.00 H new ATOM 0 HA HIS A 66 -4.461 -4.547 -11.838 1.00 0.00 H new ATOM 0 HB2 HIS A 66 -5.752 -7.261 -11.286 1.00 0.00 H new ATOM 0 HB3 HIS A 66 -4.717 -6.866 -12.644 1.00 0.00 H new ATOM 0 HD2 HIS A 66 -4.320 -8.262 -9.129 1.00 0.00 H new ATOM 0 HE1 HIS A 66 -0.531 -6.683 -10.117 1.00 0.00 H new ATOM 0 HE2 HIS A 66 -1.781 -8.166 -8.447 1.00 0.00 H new