USER MOD reduce.3.24.130724 H: found=0, std=0, add=380, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 380 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 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot 180:sc= 0.0119 USER MOD Single : A 16 THR OG1 : rot -167:sc= 0.127 USER MOD Single : A 18 SER OG : rot 180:sc= -0.885 USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 ASN : amide:sc= 0.294 X(o=0.29,f=0) USER MOD Single : A 24 LYS NZ :NH3+ 170:sc= 0 (180deg=-0.0621) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 GLN : amide:sc= -1.27 K(o=-1.3,f=-2.9!) USER MOD Single : A 28 TYR OH : rot 30:sc= 0 USER MOD Single : A 31 SER OG : rot 180:sc= -0.797 USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 THR OG1 : rot 155:sc= -0.662 USER MOD Single : A 37 LYS NZ :NH3+ 154:sc= 1 (180deg=0.519) USER MOD Single : A 39 MET CE :methyl -142:sc= -5! (180deg=-8.23!) USER MOD Single : A 45 HIS : no HD1:sc= -0.889 K(o=-0.89,f=0.25) USER MOD Single : A 46 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 20 N LYS A 2 -0.761 11.568 0.026 1.00 0.00 N ATOM 21 CA LYS A 2 -0.346 10.908 -1.263 1.00 0.00 C ATOM 22 C LYS A 2 0.581 9.692 -1.052 1.00 0.00 C ATOM 23 O LYS A 2 0.974 9.373 0.056 1.00 0.00 O ATOM 24 CB LYS A 2 0.369 11.912 -2.185 1.00 0.00 C ATOM 25 CG LYS A 2 -0.494 13.149 -2.478 1.00 0.00 C ATOM 26 CD LYS A 2 0.418 14.344 -2.783 1.00 0.00 C ATOM 27 CE LYS A 2 -0.407 15.577 -3.174 1.00 0.00 C ATOM 28 NZ LYS A 2 0.473 16.783 -3.218 1.00 0.00 N ATOM 0 HA LYS A 2 -1.269 10.554 -1.723 1.00 0.00 H new ATOM 0 HB2 LYS A 2 1.304 12.225 -1.722 1.00 0.00 H new ATOM 0 HB3 LYS A 2 0.627 11.421 -3.123 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -1.153 12.955 -3.324 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -1.131 13.373 -1.623 1.00 0.00 H new ATOM 0 HD2 LYS A 2 1.029 14.572 -1.910 1.00 0.00 H new ATOM 0 HD3 LYS A 2 1.102 14.087 -3.592 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -0.873 15.420 -4.147 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -1.212 15.730 -2.456 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -0.091 17.615 -3.483 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 0.898 16.937 -2.281 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 1.226 16.638 -3.920 1.00 0.00 H new ATOM 42 N LEU A 3 0.924 9.014 -2.127 1.00 0.00 N ATOM 43 CA LEU A 3 1.815 7.807 -2.083 1.00 0.00 C ATOM 44 C LEU A 3 3.265 8.159 -1.710 1.00 0.00 C ATOM 45 O LEU A 3 3.866 7.446 -0.925 1.00 0.00 O ATOM 46 CB LEU A 3 1.810 7.127 -3.457 1.00 0.00 C ATOM 47 CG LEU A 3 1.379 5.664 -3.318 1.00 0.00 C ATOM 48 CD1 LEU A 3 1.131 5.055 -4.699 1.00 0.00 C ATOM 49 CD2 LEU A 3 2.476 4.863 -2.611 1.00 0.00 C ATOM 0 H LEU A 3 0.610 9.259 -3.066 1.00 0.00 H new ATOM 0 HA LEU A 3 1.425 7.142 -1.312 1.00 0.00 H new ATOM 0 HB2 LEU A 3 1.131 7.652 -4.129 1.00 0.00 H new ATOM 0 HB3 LEU A 3 2.804 7.181 -3.902 1.00 0.00 H new ATOM 0 HG LEU A 3 0.460 5.627 -2.733 1.00 0.00 H new ATOM 0 HD11 LEU A 3 0.825 4.015 -4.588 1.00 0.00 H new ATOM 0 HD12 LEU A 3 0.344 5.613 -5.207 1.00 0.00 H new ATOM 0 HD13 LEU A 3 2.047 5.103 -5.288 1.00 0.00 H new ATOM 0 HD21 LEU A 3 2.163 3.823 -2.515 1.00 0.00 H new ATOM 0 HD22 LEU A 3 3.396 4.913 -3.194 1.00 0.00 H new ATOM 0 HD23 LEU A 3 2.651 5.282 -1.620 1.00 0.00 H new ATOM 61 N ASP A 4 3.807 9.224 -2.265 1.00 0.00 N ATOM 62 CA ASP A 4 5.215 9.655 -1.979 1.00 0.00 C ATOM 63 C ASP A 4 5.437 9.814 -0.468 1.00 0.00 C ATOM 64 O ASP A 4 6.372 9.242 0.066 1.00 0.00 O ATOM 65 CB ASP A 4 5.526 10.960 -2.730 1.00 0.00 C ATOM 66 CG ASP A 4 6.870 10.850 -3.463 1.00 0.00 C ATOM 67 OD1 ASP A 4 6.975 10.023 -4.356 1.00 0.00 O ATOM 68 OD2 ASP A 4 7.775 11.597 -3.132 1.00 0.00 O ATOM 0 H ASP A 4 3.314 9.828 -2.923 1.00 0.00 H new ATOM 0 HA ASP A 4 5.901 8.885 -2.332 1.00 0.00 H new ATOM 0 HB2 ASP A 4 4.731 11.174 -3.445 1.00 0.00 H new ATOM 0 HB3 ASP A 4 5.555 11.793 -2.028 1.00 0.00 H new ATOM 73 N GLU A 5 4.599 10.569 0.209 1.00 0.00 N ATOM 74 CA GLU A 5 4.718 10.783 1.681 1.00 0.00 C ATOM 75 C GLU A 5 4.588 9.457 2.440 1.00 0.00 C ATOM 76 O GLU A 5 5.424 9.145 3.266 1.00 0.00 O ATOM 77 CB GLU A 5 3.681 11.807 2.136 1.00 0.00 C ATOM 78 CG GLU A 5 2.264 11.577 1.607 1.00 0.00 C ATOM 79 CD GLU A 5 1.594 12.941 1.377 1.00 0.00 C ATOM 80 OE1 GLU A 5 1.051 13.490 2.322 1.00 0.00 O ATOM 81 OE2 GLU A 5 1.623 13.426 0.258 1.00 0.00 O ATOM 0 H GLU A 5 3.813 11.059 -0.218 1.00 0.00 H new ATOM 0 HA GLU A 5 5.708 11.179 1.908 1.00 0.00 H new ATOM 0 HB2 GLU A 5 3.649 11.809 3.226 1.00 0.00 H new ATOM 0 HB3 GLU A 5 4.011 12.798 1.825 1.00 0.00 H new ATOM 0 HG2 GLU A 5 2.296 11.010 0.676 1.00 0.00 H new ATOM 0 HG3 GLU A 5 1.686 10.988 2.319 1.00 0.00 H new ATOM 88 N ILE A 6 3.569 8.679 2.157 1.00 0.00 N ATOM 89 CA ILE A 6 3.350 7.353 2.824 1.00 0.00 C ATOM 90 C ILE A 6 4.592 6.474 2.583 1.00 0.00 C ATOM 91 O ILE A 6 4.978 5.708 3.449 1.00 0.00 O ATOM 92 CB ILE A 6 2.084 6.722 2.220 1.00 0.00 C ATOM 93 CG1 ILE A 6 0.885 7.593 2.607 1.00 0.00 C ATOM 94 CG2 ILE A 6 1.865 5.296 2.733 1.00 0.00 C ATOM 95 CD1 ILE A 6 -0.411 7.031 2.021 1.00 0.00 C ATOM 0 H ILE A 6 2.856 8.917 1.468 1.00 0.00 H new ATOM 0 HA ILE A 6 3.210 7.458 3.900 1.00 0.00 H new ATOM 0 HB ILE A 6 2.197 6.669 1.137 1.00 0.00 H new ATOM 0 HG12 ILE A 6 0.805 7.646 3.693 1.00 0.00 H new ATOM 0 HG13 ILE A 6 1.039 8.611 2.249 1.00 0.00 H new ATOM 0 HG21 ILE A 6 0.962 4.883 2.285 1.00 0.00 H new ATOM 0 HG22 ILE A 6 2.720 4.677 2.463 1.00 0.00 H new ATOM 0 HG23 ILE A 6 1.757 5.312 3.818 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -1.247 7.668 2.310 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -0.336 7.002 0.934 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -0.575 6.022 2.400 1.00 0.00 H new ATOM 107 N ALA A 7 5.205 6.597 1.425 1.00 0.00 N ATOM 108 CA ALA A 7 6.424 5.807 1.076 1.00 0.00 C ATOM 109 C ALA A 7 7.607 6.305 1.914 1.00 0.00 C ATOM 110 O ALA A 7 8.286 5.501 2.524 1.00 0.00 O ATOM 111 CB ALA A 7 6.751 5.976 -0.412 1.00 0.00 C ATOM 0 H ALA A 7 4.897 7.233 0.689 1.00 0.00 H new ATOM 0 HA ALA A 7 6.239 4.753 1.284 1.00 0.00 H new ATOM 0 HB1 ALA A 7 7.641 5.397 -0.657 1.00 0.00 H new ATOM 0 HB2 ALA A 7 5.912 5.623 -1.011 1.00 0.00 H new ATOM 0 HB3 ALA A 7 6.933 7.029 -0.627 1.00 0.00 H new ATOM 117 N ARG A 8 7.845 7.601 1.939 1.00 0.00 N ATOM 118 CA ARG A 8 8.979 8.185 2.726 1.00 0.00 C ATOM 119 C ARG A 8 8.740 8.027 4.237 1.00 0.00 C ATOM 120 O ARG A 8 9.663 7.690 4.958 1.00 0.00 O ATOM 121 CB ARG A 8 9.207 9.653 2.316 1.00 0.00 C ATOM 122 CG ARG A 8 8.208 10.609 2.977 1.00 0.00 C ATOM 123 CD ARG A 8 8.288 11.997 2.338 1.00 0.00 C ATOM 124 NE ARG A 8 7.444 12.956 3.113 1.00 0.00 N ATOM 125 CZ ARG A 8 7.843 14.188 3.283 1.00 0.00 C ATOM 126 NH1 ARG A 8 8.666 14.470 4.261 1.00 0.00 N ATOM 127 NH2 ARG A 8 7.414 15.118 2.468 1.00 0.00 N ATOM 0 H ARG A 8 7.287 8.290 1.435 1.00 0.00 H new ATOM 0 HA ARG A 8 9.892 7.635 2.497 1.00 0.00 H new ATOM 0 HB2 ARG A 8 10.221 9.949 2.586 1.00 0.00 H new ATOM 0 HB3 ARG A 8 9.127 9.741 1.233 1.00 0.00 H new ATOM 0 HG2 ARG A 8 7.197 10.214 2.876 1.00 0.00 H new ATOM 0 HG3 ARG A 8 8.417 10.681 4.044 1.00 0.00 H new ATOM 0 HD2 ARG A 8 9.322 12.340 2.319 1.00 0.00 H new ATOM 0 HD3 ARG A 8 7.948 11.952 1.303 1.00 0.00 H new ATOM 0 HE ARG A 8 6.556 12.648 3.509 1.00 0.00 H new ATOM 0 HH11 ARG A 8 8.991 13.730 4.883 1.00 0.00 H new ATOM 0 HH12 ARG A 8 8.982 15.430 4.401 1.00 0.00 H new ATOM 0 HH21 ARG A 8 6.775 14.877 1.710 1.00 0.00 H new ATOM 0 HH22 ARG A 8 7.719 16.084 2.591 1.00 0.00 H new ATOM 141 N LEU A 9 7.530 8.259 4.707 1.00 0.00 N ATOM 142 CA LEU A 9 7.184 8.129 6.153 1.00 0.00 C ATOM 143 C LEU A 9 7.311 6.656 6.565 1.00 0.00 C ATOM 144 O LEU A 9 7.754 6.369 7.662 1.00 0.00 O ATOM 145 CB LEU A 9 5.749 8.628 6.371 1.00 0.00 C ATOM 146 CG LEU A 9 5.776 10.023 6.999 1.00 0.00 C ATOM 147 CD1 LEU A 9 4.421 10.710 6.823 1.00 0.00 C ATOM 148 CD2 LEU A 9 6.091 9.901 8.489 1.00 0.00 C ATOM 0 H LEU A 9 6.746 8.543 4.120 1.00 0.00 H new ATOM 0 HA LEU A 9 7.861 8.727 6.763 1.00 0.00 H new ATOM 0 HB2 LEU A 9 5.216 8.657 5.421 1.00 0.00 H new ATOM 0 HB3 LEU A 9 5.208 7.938 7.019 1.00 0.00 H new ATOM 0 HG LEU A 9 6.543 10.619 6.505 1.00 0.00 H new ATOM 0 HD11 LEU A 9 4.454 11.702 7.274 1.00 0.00 H new ATOM 0 HD12 LEU A 9 4.195 10.802 5.761 1.00 0.00 H new ATOM 0 HD13 LEU A 9 3.646 10.116 7.308 1.00 0.00 H new ATOM 0 HD21 LEU A 9 6.111 10.894 8.939 1.00 0.00 H new ATOM 0 HD22 LEU A 9 5.324 9.298 8.975 1.00 0.00 H new ATOM 0 HD23 LEU A 9 7.063 9.425 8.618 1.00 0.00 H new ATOM 160 N ALA A 10 6.939 5.745 5.691 1.00 0.00 N ATOM 161 CA ALA A 10 7.031 4.283 5.982 1.00 0.00 C ATOM 162 C ALA A 10 8.495 3.840 5.837 1.00 0.00 C ATOM 163 O ALA A 10 8.990 3.075 6.646 1.00 0.00 O ATOM 164 CB ALA A 10 6.187 3.496 4.980 1.00 0.00 C ATOM 0 H ALA A 10 6.567 5.965 4.767 1.00 0.00 H new ATOM 0 HA ALA A 10 6.668 4.095 6.993 1.00 0.00 H new ATOM 0 HB1 ALA A 10 6.260 2.431 5.200 1.00 0.00 H new ATOM 0 HB2 ALA A 10 5.146 3.811 5.054 1.00 0.00 H new ATOM 0 HB3 ALA A 10 6.552 3.684 3.970 1.00 0.00 H new ATOM 170 N GLY A 11 9.163 4.326 4.813 1.00 0.00 N ATOM 171 CA GLY A 11 10.591 3.990 4.541 1.00 0.00 C ATOM 172 C GLY A 11 10.800 3.245 3.215 1.00 0.00 C ATOM 173 O GLY A 11 11.827 2.605 3.064 1.00 0.00 O ATOM 0 H GLY A 11 8.755 4.966 4.132 1.00 0.00 H new ATOM 0 HA2 GLY A 11 11.177 4.909 4.529 1.00 0.00 H new ATOM 0 HA3 GLY A 11 10.974 3.378 5.357 1.00 0.00 H new ATOM 177 N VAL A 12 9.883 3.312 2.278 1.00 0.00 N ATOM 178 CA VAL A 12 10.042 2.605 0.959 1.00 0.00 C ATOM 179 C VAL A 12 10.000 3.611 -0.209 1.00 0.00 C ATOM 180 O VAL A 12 10.303 4.777 -0.018 1.00 0.00 O ATOM 181 CB VAL A 12 9.006 1.474 0.777 1.00 0.00 C ATOM 182 CG1 VAL A 12 8.968 0.564 1.998 1.00 0.00 C ATOM 183 CG2 VAL A 12 7.582 1.987 0.523 1.00 0.00 C ATOM 0 H VAL A 12 9.013 3.836 2.371 1.00 0.00 H new ATOM 0 HA VAL A 12 11.023 2.129 0.958 1.00 0.00 H new ATOM 0 HB VAL A 12 9.336 0.925 -0.105 1.00 0.00 H new ATOM 0 HG11 VAL A 12 8.230 -0.223 1.842 1.00 0.00 H new ATOM 0 HG12 VAL A 12 9.950 0.116 2.149 1.00 0.00 H new ATOM 0 HG13 VAL A 12 8.696 1.147 2.878 1.00 0.00 H new ATOM 0 HG21 VAL A 12 6.906 1.140 0.404 1.00 0.00 H new ATOM 0 HG22 VAL A 12 7.258 2.594 1.368 1.00 0.00 H new ATOM 0 HG23 VAL A 12 7.569 2.591 -0.384 1.00 0.00 H new ATOM 193 N SER A 13 9.630 3.179 -1.398 1.00 0.00 N ATOM 194 CA SER A 13 9.552 4.071 -2.596 1.00 0.00 C ATOM 195 C SER A 13 8.092 4.239 -3.038 1.00 0.00 C ATOM 196 O SER A 13 7.194 3.565 -2.554 1.00 0.00 O ATOM 197 CB SER A 13 10.355 3.461 -3.751 1.00 0.00 C ATOM 198 OG SER A 13 11.697 3.927 -3.702 1.00 0.00 O ATOM 0 H SER A 13 9.371 2.211 -1.587 1.00 0.00 H new ATOM 0 HA SER A 13 9.965 5.044 -2.332 1.00 0.00 H new ATOM 0 HB2 SER A 13 10.335 2.373 -3.685 1.00 0.00 H new ATOM 0 HB3 SER A 13 9.901 3.731 -4.704 1.00 0.00 H new ATOM 0 HG SER A 13 12.207 3.534 -4.441 1.00 0.00 H new ATOM 204 N ARG A 14 7.883 5.151 -3.964 1.00 0.00 N ATOM 205 CA ARG A 14 6.533 5.469 -4.530 1.00 0.00 C ATOM 206 C ARG A 14 5.713 4.207 -4.845 1.00 0.00 C ATOM 207 O ARG A 14 4.558 4.149 -4.475 1.00 0.00 O ATOM 208 CB ARG A 14 6.706 6.300 -5.808 1.00 0.00 C ATOM 209 CG ARG A 14 5.617 7.370 -5.892 1.00 0.00 C ATOM 210 CD ARG A 14 5.940 8.341 -7.030 1.00 0.00 C ATOM 211 NE ARG A 14 4.739 9.180 -7.305 1.00 0.00 N ATOM 212 CZ ARG A 14 4.856 10.474 -7.452 1.00 0.00 C ATOM 213 NH1 ARG A 14 5.199 11.207 -6.424 1.00 0.00 N ATOM 214 NH2 ARG A 14 4.630 11.023 -8.619 1.00 0.00 N ATOM 0 H ARG A 14 8.633 5.712 -4.367 1.00 0.00 H new ATOM 0 HA ARG A 14 5.983 6.031 -3.775 1.00 0.00 H new ATOM 0 HB2 ARG A 14 7.689 6.770 -5.815 1.00 0.00 H new ATOM 0 HB3 ARG A 14 6.657 5.651 -6.682 1.00 0.00 H new ATOM 0 HG2 ARG A 14 4.647 6.904 -6.063 1.00 0.00 H new ATOM 0 HG3 ARG A 14 5.550 7.910 -4.948 1.00 0.00 H new ATOM 0 HD2 ARG A 14 6.786 8.972 -6.758 1.00 0.00 H new ATOM 0 HD3 ARG A 14 6.228 7.790 -7.925 1.00 0.00 H new ATOM 0 HE ARG A 14 3.821 8.742 -7.379 1.00 0.00 H new ATOM 0 HH11 ARG A 14 5.372 10.768 -5.520 1.00 0.00 H new ATOM 0 HH12 ARG A 14 5.293 12.217 -6.527 1.00 0.00 H new ATOM 0 HH21 ARG A 14 4.363 10.441 -9.413 1.00 0.00 H new ATOM 0 HH22 ARG A 14 4.721 12.032 -8.734 1.00 0.00 H new ATOM 228 N THR A 15 6.270 3.218 -5.510 1.00 0.00 N ATOM 229 CA THR A 15 5.496 1.978 -5.836 1.00 0.00 C ATOM 230 C THR A 15 5.552 0.925 -4.728 1.00 0.00 C ATOM 231 O THR A 15 4.574 0.235 -4.523 1.00 0.00 O ATOM 232 CB THR A 15 5.951 1.289 -7.123 1.00 0.00 C ATOM 233 OG1 THR A 15 7.032 1.963 -7.762 1.00 0.00 O ATOM 234 CG2 THR A 15 4.759 1.159 -8.067 1.00 0.00 C ATOM 0 H THR A 15 7.234 3.219 -5.842 1.00 0.00 H new ATOM 0 HA THR A 15 4.478 2.350 -5.956 1.00 0.00 H new ATOM 0 HB THR A 15 6.328 0.301 -6.858 1.00 0.00 H new ATOM 0 HG1 THR A 15 7.283 1.480 -8.577 1.00 0.00 H new ATOM 0 HG21 THR A 15 5.076 0.668 -8.987 1.00 0.00 H new ATOM 0 HG22 THR A 15 3.979 0.566 -7.589 1.00 0.00 H new ATOM 0 HG23 THR A 15 4.369 2.150 -8.300 1.00 0.00 H new ATOM 242 N THR A 16 6.651 0.797 -4.028 1.00 0.00 N ATOM 243 CA THR A 16 6.759 -0.216 -2.931 1.00 0.00 C ATOM 244 C THR A 16 5.671 0.078 -1.905 1.00 0.00 C ATOM 245 O THR A 16 5.000 -0.819 -1.435 1.00 0.00 O ATOM 246 CB THR A 16 8.116 -0.223 -2.222 1.00 0.00 C ATOM 247 OG1 THR A 16 9.011 0.752 -2.751 1.00 0.00 O ATOM 248 CG2 THR A 16 8.736 -1.623 -2.291 1.00 0.00 C ATOM 0 H THR A 16 7.490 1.359 -4.171 1.00 0.00 H new ATOM 0 HA THR A 16 6.645 -1.198 -3.389 1.00 0.00 H new ATOM 0 HB THR A 16 7.943 0.044 -1.179 1.00 0.00 H new ATOM 0 HG1 THR A 16 9.917 0.579 -2.419 1.00 0.00 H new ATOM 0 HG21 THR A 16 9.701 -1.619 -1.784 1.00 0.00 H new ATOM 0 HG22 THR A 16 8.074 -2.339 -1.804 1.00 0.00 H new ATOM 0 HG23 THR A 16 8.875 -1.908 -3.334 1.00 0.00 H new ATOM 256 N ALA A 17 5.510 1.335 -1.590 1.00 0.00 N ATOM 257 CA ALA A 17 4.471 1.762 -0.613 1.00 0.00 C ATOM 258 C ALA A 17 3.114 1.539 -1.289 1.00 0.00 C ATOM 259 O ALA A 17 2.178 1.163 -0.618 1.00 0.00 O ATOM 260 CB ALA A 17 4.707 3.219 -0.215 1.00 0.00 C ATOM 0 H ALA A 17 6.066 2.097 -1.977 1.00 0.00 H new ATOM 0 HA ALA A 17 4.508 1.187 0.312 1.00 0.00 H new ATOM 0 HB1 ALA A 17 3.945 3.529 0.500 1.00 0.00 H new ATOM 0 HB2 ALA A 17 5.693 3.317 0.240 1.00 0.00 H new ATOM 0 HB3 ALA A 17 4.652 3.852 -1.101 1.00 0.00 H new ATOM 266 N SER A 18 3.029 1.749 -2.589 1.00 0.00 N ATOM 267 CA SER A 18 1.779 1.552 -3.395 1.00 0.00 C ATOM 268 C SER A 18 1.267 0.120 -3.161 1.00 0.00 C ATOM 269 O SER A 18 0.069 -0.107 -3.102 1.00 0.00 O ATOM 270 CB SER A 18 2.139 1.719 -4.877 1.00 0.00 C ATOM 271 OG SER A 18 0.984 2.046 -5.637 1.00 0.00 O ATOM 0 H SER A 18 3.821 2.066 -3.148 1.00 0.00 H new ATOM 0 HA SER A 18 1.013 2.272 -3.107 1.00 0.00 H new ATOM 0 HB2 SER A 18 2.889 2.502 -4.989 1.00 0.00 H new ATOM 0 HB3 SER A 18 2.582 0.798 -5.256 1.00 0.00 H new ATOM 0 HG SER A 18 1.231 2.151 -6.579 1.00 0.00 H new ATOM 277 N TYR A 19 2.185 -0.817 -3.015 1.00 0.00 N ATOM 278 CA TYR A 19 1.863 -2.254 -2.766 1.00 0.00 C ATOM 279 C TYR A 19 1.078 -2.299 -1.456 1.00 0.00 C ATOM 280 O TYR A 19 0.040 -2.923 -1.347 1.00 0.00 O ATOM 281 CB TYR A 19 3.167 -3.027 -2.539 1.00 0.00 C ATOM 282 CG TYR A 19 4.136 -2.973 -3.709 1.00 0.00 C ATOM 283 CD1 TYR A 19 3.748 -2.499 -4.972 1.00 0.00 C ATOM 284 CD2 TYR A 19 5.450 -3.411 -3.517 1.00 0.00 C ATOM 285 CE1 TYR A 19 4.664 -2.463 -6.028 1.00 0.00 C ATOM 286 CE2 TYR A 19 6.369 -3.377 -4.573 1.00 0.00 C ATOM 287 CZ TYR A 19 5.978 -2.902 -5.831 1.00 0.00 C ATOM 288 OH TYR A 19 6.883 -2.867 -6.874 1.00 0.00 O ATOM 0 H TYR A 19 3.186 -0.626 -3.062 1.00 0.00 H new ATOM 0 HA TYR A 19 1.311 -2.682 -3.603 1.00 0.00 H new ATOM 0 HB2 TYR A 19 3.662 -2.629 -1.653 1.00 0.00 H new ATOM 0 HB3 TYR A 19 2.926 -4.069 -2.329 1.00 0.00 H new ATOM 0 HD1 TYR A 19 2.735 -2.160 -5.129 1.00 0.00 H new ATOM 0 HD2 TYR A 19 5.758 -3.778 -2.549 1.00 0.00 H new ATOM 0 HE1 TYR A 19 4.357 -2.096 -6.996 1.00 0.00 H new ATOM 0 HE2 TYR A 19 7.382 -3.718 -4.417 1.00 0.00 H new ATOM 0 HH TYR A 19 7.750 -3.206 -6.567 1.00 0.00 H new ATOM 298 N VAL A 20 1.622 -1.611 -0.485 1.00 0.00 N ATOM 299 CA VAL A 20 1.041 -1.506 0.875 1.00 0.00 C ATOM 300 C VAL A 20 -0.248 -0.668 0.898 1.00 0.00 C ATOM 301 O VAL A 20 -1.130 -0.960 1.684 1.00 0.00 O ATOM 302 CB VAL A 20 2.097 -0.917 1.808 1.00 0.00 C ATOM 303 CG1 VAL A 20 1.562 -0.820 3.236 1.00 0.00 C ATOM 304 CG2 VAL A 20 3.329 -1.829 1.785 1.00 0.00 C ATOM 0 H VAL A 20 2.493 -1.092 -0.595 1.00 0.00 H new ATOM 0 HA VAL A 20 0.757 -2.503 1.213 1.00 0.00 H new ATOM 0 HB VAL A 20 2.357 0.086 1.470 1.00 0.00 H new ATOM 0 HG11 VAL A 20 2.330 -0.398 3.884 1.00 0.00 H new ATOM 0 HG12 VAL A 20 0.681 -0.178 3.252 1.00 0.00 H new ATOM 0 HG13 VAL A 20 1.293 -1.814 3.592 1.00 0.00 H new ATOM 0 HG21 VAL A 20 4.094 -1.423 2.447 1.00 0.00 H new ATOM 0 HG22 VAL A 20 3.049 -2.827 2.123 1.00 0.00 H new ATOM 0 HG23 VAL A 20 3.720 -1.886 0.769 1.00 0.00 H new ATOM 314 N ILE A 21 -0.368 0.346 0.067 1.00 0.00 N ATOM 315 CA ILE A 21 -1.593 1.197 0.039 1.00 0.00 C ATOM 316 C ILE A 21 -2.726 0.382 -0.594 1.00 0.00 C ATOM 317 O ILE A 21 -3.842 0.389 -0.103 1.00 0.00 O ATOM 318 CB ILE A 21 -1.362 2.463 -0.786 1.00 0.00 C ATOM 319 CG1 ILE A 21 -0.046 3.112 -0.338 1.00 0.00 C ATOM 320 CG2 ILE A 21 -2.547 3.407 -0.575 1.00 0.00 C ATOM 321 CD1 ILE A 21 -0.076 4.643 -0.357 1.00 0.00 C ATOM 0 H ILE A 21 0.350 0.620 -0.604 1.00 0.00 H new ATOM 0 HA ILE A 21 -1.847 1.495 1.056 1.00 0.00 H new ATOM 0 HB ILE A 21 -1.287 2.231 -1.848 1.00 0.00 H new ATOM 0 HG12 ILE A 21 0.190 2.775 0.671 1.00 0.00 H new ATOM 0 HG13 ILE A 21 0.759 2.765 -0.986 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -2.397 4.316 -1.158 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -3.465 2.916 -0.898 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -2.625 3.662 0.482 1.00 0.00 H new ATOM 0 HD11 ILE A 21 0.888 5.030 -0.028 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -0.280 4.990 -1.370 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -0.858 5.000 0.313 1.00 0.00 H new ATOM 333 N ASN A 22 -2.413 -0.307 -1.671 1.00 0.00 N ATOM 334 CA ASN A 22 -3.395 -1.156 -2.407 1.00 0.00 C ATOM 335 C ASN A 22 -3.637 -2.492 -1.686 1.00 0.00 C ATOM 336 O ASN A 22 -4.604 -3.162 -1.998 1.00 0.00 O ATOM 337 CB ASN A 22 -2.834 -1.447 -3.803 1.00 0.00 C ATOM 338 CG ASN A 22 -3.164 -0.287 -4.747 1.00 0.00 C ATOM 339 OD1 ASN A 22 -4.194 -0.278 -5.391 1.00 0.00 O ATOM 340 ND2 ASN A 22 -2.317 0.700 -4.855 1.00 0.00 N ATOM 0 H ASN A 22 -1.479 -0.311 -2.080 1.00 0.00 H new ATOM 0 HA ASN A 22 -4.343 -0.620 -2.463 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -1.755 -1.588 -3.749 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -3.258 -2.374 -4.189 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -2.520 1.480 -5.481 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -1.452 0.692 -4.314 1.00 0.00 H new ATOM 347 N GLY A 23 -2.790 -2.884 -0.755 1.00 0.00 N ATOM 348 CA GLY A 23 -2.950 -4.175 -0.013 1.00 0.00 C ATOM 349 C GLY A 23 -2.480 -5.340 -0.892 1.00 0.00 C ATOM 350 O GLY A 23 -3.001 -6.434 -0.779 1.00 0.00 O ATOM 0 H GLY A 23 -1.972 -2.343 -0.474 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -2.372 -4.148 0.911 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -3.994 -4.317 0.268 1.00 0.00 H new ATOM 354 N LYS A 24 -1.513 -5.108 -1.754 1.00 0.00 N ATOM 355 CA LYS A 24 -0.958 -6.144 -2.673 1.00 0.00 C ATOM 356 C LYS A 24 0.502 -6.496 -2.345 1.00 0.00 C ATOM 357 O LYS A 24 1.175 -7.095 -3.165 1.00 0.00 O ATOM 358 CB LYS A 24 -1.007 -5.534 -4.061 1.00 0.00 C ATOM 359 CG LYS A 24 -2.305 -5.903 -4.780 1.00 0.00 C ATOM 360 CD LYS A 24 -2.697 -4.784 -5.748 1.00 0.00 C ATOM 361 CE LYS A 24 -3.564 -5.342 -6.882 1.00 0.00 C ATOM 362 NZ LYS A 24 -4.825 -5.939 -6.345 1.00 0.00 N ATOM 0 H LYS A 24 -1.070 -4.195 -1.857 1.00 0.00 H new ATOM 0 HA LYS A 24 -1.536 -7.064 -2.582 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -0.924 -4.450 -3.988 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -0.154 -5.881 -4.644 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -2.177 -6.839 -5.324 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -3.101 -6.063 -4.053 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -3.242 -4.006 -5.214 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -1.801 -4.320 -6.160 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -3.805 -4.546 -7.586 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -3.005 -6.098 -7.434 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -5.469 -6.156 -7.132 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -4.602 -6.814 -5.829 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -5.282 -5.263 -5.700 1.00 0.00 H new ATOM 376 N ALA A 25 0.981 -6.131 -1.179 1.00 0.00 N ATOM 377 CA ALA A 25 2.387 -6.405 -0.729 1.00 0.00 C ATOM 378 C ALA A 25 2.877 -7.813 -1.108 1.00 0.00 C ATOM 379 O ALA A 25 3.871 -7.923 -1.808 1.00 0.00 O ATOM 380 CB ALA A 25 2.483 -6.213 0.788 1.00 0.00 C ATOM 0 H ALA A 25 0.426 -5.629 -0.486 1.00 0.00 H new ATOM 0 HA ALA A 25 3.034 -5.697 -1.247 1.00 0.00 H new ATOM 0 HB1 ALA A 25 3.503 -6.412 1.116 1.00 0.00 H new ATOM 0 HB2 ALA A 25 2.213 -5.188 1.043 1.00 0.00 H new ATOM 0 HB3 ALA A 25 1.801 -6.902 1.286 1.00 0.00 H new ATOM 386 N LYS A 26 2.192 -8.845 -0.659 1.00 0.00 N ATOM 387 CA LYS A 26 2.552 -10.265 -0.956 1.00 0.00 C ATOM 388 C LYS A 26 2.622 -10.506 -2.474 1.00 0.00 C ATOM 389 O LYS A 26 3.467 -11.255 -2.930 1.00 0.00 O ATOM 390 CB LYS A 26 1.499 -11.192 -0.329 1.00 0.00 C ATOM 391 CG LYS A 26 2.084 -11.983 0.847 1.00 0.00 C ATOM 392 CD LYS A 26 1.455 -11.504 2.160 1.00 0.00 C ATOM 393 CE LYS A 26 1.899 -12.389 3.331 1.00 0.00 C ATOM 394 NZ LYS A 26 0.972 -13.547 3.508 1.00 0.00 N ATOM 0 H LYS A 26 1.362 -8.749 -0.073 1.00 0.00 H new ATOM 0 HA LYS A 26 3.534 -10.477 -0.532 1.00 0.00 H new ATOM 0 HB2 LYS A 26 0.649 -10.602 0.014 1.00 0.00 H new ATOM 0 HB3 LYS A 26 1.123 -11.883 -1.084 1.00 0.00 H new ATOM 0 HG2 LYS A 26 1.896 -13.048 0.710 1.00 0.00 H new ATOM 0 HG3 LYS A 26 3.166 -11.853 0.883 1.00 0.00 H new ATOM 0 HD2 LYS A 26 1.743 -10.470 2.350 1.00 0.00 H new ATOM 0 HD3 LYS A 26 0.368 -11.522 2.076 1.00 0.00 H new ATOM 0 HE2 LYS A 26 2.911 -12.753 3.153 1.00 0.00 H new ATOM 0 HE3 LYS A 26 1.928 -11.799 4.247 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 1.294 -14.131 4.306 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 0.012 -13.197 3.700 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 0.964 -14.121 2.641 1.00 0.00 H new ATOM 408 N GLN A 27 1.751 -9.878 -3.235 1.00 0.00 N ATOM 409 CA GLN A 27 1.713 -10.020 -4.729 1.00 0.00 C ATOM 410 C GLN A 27 3.009 -9.518 -5.372 1.00 0.00 C ATOM 411 O GLN A 27 3.500 -10.107 -6.317 1.00 0.00 O ATOM 412 CB GLN A 27 0.626 -9.123 -5.335 1.00 0.00 C ATOM 413 CG GLN A 27 -0.725 -9.313 -4.644 1.00 0.00 C ATOM 414 CD GLN A 27 -1.829 -9.522 -5.684 1.00 0.00 C ATOM 415 OE1 GLN A 27 -2.080 -8.675 -6.521 1.00 0.00 O ATOM 416 NE2 GLN A 27 -2.514 -10.632 -5.677 1.00 0.00 N ATOM 0 H GLN A 27 1.038 -9.249 -2.865 1.00 0.00 H new ATOM 0 HA GLN A 27 1.541 -11.080 -4.919 1.00 0.00 H new ATOM 0 HB2 GLN A 27 0.931 -8.080 -5.255 1.00 0.00 H new ATOM 0 HB3 GLN A 27 0.524 -9.344 -6.397 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -0.681 -10.171 -3.973 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -0.954 -8.441 -4.031 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -2.314 -11.350 -4.981 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -3.250 -10.782 -6.368 1.00 0.00 H new ATOM 425 N TYR A 28 3.524 -8.425 -4.863 1.00 0.00 N ATOM 426 CA TYR A 28 4.759 -7.792 -5.385 1.00 0.00 C ATOM 427 C TYR A 28 6.019 -8.412 -4.764 1.00 0.00 C ATOM 428 O TYR A 28 6.487 -9.421 -5.263 1.00 0.00 O ATOM 429 CB TYR A 28 4.567 -6.298 -5.095 1.00 0.00 C ATOM 430 CG TYR A 28 3.368 -5.767 -5.855 1.00 0.00 C ATOM 431 CD1 TYR A 28 3.294 -5.911 -7.246 1.00 0.00 C ATOM 432 CD2 TYR A 28 2.330 -5.123 -5.173 1.00 0.00 C ATOM 433 CE1 TYR A 28 2.192 -5.416 -7.950 1.00 0.00 C ATOM 434 CE2 TYR A 28 1.230 -4.624 -5.878 1.00 0.00 C ATOM 435 CZ TYR A 28 1.159 -4.770 -7.265 1.00 0.00 C ATOM 436 OH TYR A 28 0.072 -4.276 -7.955 1.00 0.00 O ATOM 0 H TYR A 28 3.113 -7.931 -4.071 1.00 0.00 H new ATOM 0 HA TYR A 28 4.914 -7.954 -6.452 1.00 0.00 H new ATOM 0 HB2 TYR A 28 4.426 -6.143 -4.025 1.00 0.00 H new ATOM 0 HB3 TYR A 28 5.462 -5.746 -5.382 1.00 0.00 H new ATOM 0 HD1 TYR A 28 4.092 -6.407 -7.778 1.00 0.00 H new ATOM 0 HD2 TYR A 28 2.378 -5.011 -4.100 1.00 0.00 H new ATOM 0 HE1 TYR A 28 2.139 -5.533 -9.022 1.00 0.00 H new ATOM 0 HE2 TYR A 28 0.433 -4.124 -5.348 1.00 0.00 H new ATOM 0 HH TYR A 28 -0.085 -4.823 -8.753 1.00 0.00 H new ATOM 446 N ARG A 29 6.562 -7.834 -3.713 1.00 0.00 N ATOM 447 CA ARG A 29 7.788 -8.372 -3.050 1.00 0.00 C ATOM 448 C ARG A 29 8.002 -7.766 -1.655 1.00 0.00 C ATOM 449 O ARG A 29 9.111 -7.476 -1.238 1.00 0.00 O ATOM 450 CB ARG A 29 9.001 -8.193 -3.973 1.00 0.00 C ATOM 451 CG ARG A 29 9.207 -6.718 -4.344 1.00 0.00 C ATOM 452 CD ARG A 29 8.666 -6.433 -5.750 1.00 0.00 C ATOM 453 NE ARG A 29 9.803 -6.261 -6.703 1.00 0.00 N ATOM 454 CZ ARG A 29 9.946 -7.068 -7.724 1.00 0.00 C ATOM 455 NH1 ARG A 29 10.216 -8.332 -7.515 1.00 0.00 N ATOM 456 NH2 ARG A 29 9.818 -6.603 -8.942 1.00 0.00 N ATOM 0 H ARG A 29 6.191 -6.988 -3.280 1.00 0.00 H new ATOM 0 HA ARG A 29 7.654 -9.441 -2.882 1.00 0.00 H new ATOM 0 HB2 ARG A 29 9.895 -8.574 -3.480 1.00 0.00 H new ATOM 0 HB3 ARG A 29 8.861 -8.782 -4.879 1.00 0.00 H new ATOM 0 HG2 ARG A 29 8.701 -6.081 -3.618 1.00 0.00 H new ATOM 0 HG3 ARG A 29 10.268 -6.471 -4.300 1.00 0.00 H new ATOM 0 HD2 ARG A 29 8.026 -7.253 -6.077 1.00 0.00 H new ATOM 0 HD3 ARG A 29 8.050 -5.534 -5.738 1.00 0.00 H new ATOM 0 HE ARG A 29 10.475 -5.507 -6.557 1.00 0.00 H new ATOM 0 HH11 ARG A 29 10.313 -8.682 -6.562 1.00 0.00 H new ATOM 0 HH12 ARG A 29 10.329 -8.967 -8.305 1.00 0.00 H new ATOM 0 HH21 ARG A 29 9.608 -5.616 -9.092 1.00 0.00 H new ATOM 0 HH22 ARG A 29 9.929 -7.228 -9.741 1.00 0.00 H new ATOM 470 N VAL A 30 6.925 -7.587 -0.935 1.00 0.00 N ATOM 471 CA VAL A 30 6.971 -7.017 0.443 1.00 0.00 C ATOM 472 C VAL A 30 6.015 -7.840 1.330 1.00 0.00 C ATOM 473 O VAL A 30 5.317 -7.311 2.171 1.00 0.00 O ATOM 474 CB VAL A 30 6.641 -5.509 0.382 1.00 0.00 C ATOM 475 CG1 VAL A 30 7.185 -4.833 -0.876 1.00 0.00 C ATOM 476 CG2 VAL A 30 5.146 -5.213 0.377 1.00 0.00 C ATOM 0 H VAL A 30 5.986 -7.821 -1.257 1.00 0.00 H new ATOM 0 HA VAL A 30 7.963 -7.086 0.888 1.00 0.00 H new ATOM 0 HB VAL A 30 7.113 -5.120 1.284 1.00 0.00 H new ATOM 0 HG11 VAL A 30 6.922 -3.775 -0.863 1.00 0.00 H new ATOM 0 HG12 VAL A 30 8.270 -4.937 -0.905 1.00 0.00 H new ATOM 0 HG13 VAL A 30 6.752 -5.304 -1.758 1.00 0.00 H new ATOM 0 HG21 VAL A 30 4.989 -4.135 0.333 1.00 0.00 H new ATOM 0 HG22 VAL A 30 4.685 -5.683 -0.492 1.00 0.00 H new ATOM 0 HG23 VAL A 30 4.694 -5.609 1.286 1.00 0.00 H new ATOM 486 N SER A 31 5.998 -9.142 1.111 1.00 0.00 N ATOM 487 CA SER A 31 5.155 -10.156 1.827 1.00 0.00 C ATOM 488 C SER A 31 4.802 -9.800 3.280 1.00 0.00 C ATOM 489 O SER A 31 3.656 -9.940 3.671 1.00 0.00 O ATOM 490 CB SER A 31 5.866 -11.512 1.724 1.00 0.00 C ATOM 491 OG SER A 31 5.030 -12.557 2.211 1.00 0.00 O ATOM 0 H SER A 31 6.591 -9.570 0.400 1.00 0.00 H new ATOM 0 HA SER A 31 4.182 -10.185 1.337 1.00 0.00 H new ATOM 0 HB2 SER A 31 6.136 -11.709 0.686 1.00 0.00 H new ATOM 0 HB3 SER A 31 6.794 -11.486 2.295 1.00 0.00 H new ATOM 0 HG SER A 31 5.500 -13.414 2.136 1.00 0.00 H new ATOM 497 N ASP A 32 5.764 -9.346 4.044 1.00 0.00 N ATOM 498 CA ASP A 32 5.529 -8.961 5.476 1.00 0.00 C ATOM 499 C ASP A 32 6.467 -7.845 5.945 1.00 0.00 C ATOM 500 O ASP A 32 6.024 -6.940 6.626 1.00 0.00 O ATOM 501 CB ASP A 32 5.652 -10.181 6.392 1.00 0.00 C ATOM 502 CG ASP A 32 4.288 -10.482 7.025 1.00 0.00 C ATOM 503 OD1 ASP A 32 3.945 -9.832 8.000 1.00 0.00 O ATOM 504 OD2 ASP A 32 3.599 -11.358 6.525 1.00 0.00 O ATOM 0 H ASP A 32 6.726 -9.222 3.730 1.00 0.00 H new ATOM 0 HA ASP A 32 4.512 -8.572 5.535 1.00 0.00 H new ATOM 0 HB2 ASP A 32 5.999 -11.043 5.823 1.00 0.00 H new ATOM 0 HB3 ASP A 32 6.392 -9.993 7.169 1.00 0.00 H new ATOM 509 N LYS A 33 7.728 -7.918 5.584 1.00 0.00 N ATOM 510 CA LYS A 33 8.770 -6.917 5.951 1.00 0.00 C ATOM 511 C LYS A 33 8.240 -5.483 5.810 1.00 0.00 C ATOM 512 O LYS A 33 8.230 -4.747 6.782 1.00 0.00 O ATOM 513 CB LYS A 33 9.986 -7.138 5.045 1.00 0.00 C ATOM 514 CG LYS A 33 11.249 -7.342 5.886 1.00 0.00 C ATOM 515 CD LYS A 33 11.419 -6.117 6.784 1.00 0.00 C ATOM 516 CE LYS A 33 11.551 -6.527 8.256 1.00 0.00 C ATOM 517 NZ LYS A 33 12.843 -7.234 8.506 1.00 0.00 N ATOM 0 H LYS A 33 8.091 -8.682 5.014 1.00 0.00 H new ATOM 0 HA LYS A 33 9.052 -7.050 6.996 1.00 0.00 H new ATOM 0 HB2 LYS A 33 9.820 -8.008 4.409 1.00 0.00 H new ATOM 0 HB3 LYS A 33 10.116 -6.281 4.385 1.00 0.00 H new ATOM 0 HG2 LYS A 33 11.165 -8.247 6.487 1.00 0.00 H new ATOM 0 HG3 LYS A 33 12.120 -7.467 5.242 1.00 0.00 H new ATOM 0 HD2 LYS A 33 12.303 -5.558 6.478 1.00 0.00 H new ATOM 0 HD3 LYS A 33 10.564 -5.452 6.664 1.00 0.00 H new ATOM 0 HE2 LYS A 33 11.489 -5.642 8.890 1.00 0.00 H new ATOM 0 HE3 LYS A 33 10.719 -7.175 8.532 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 12.905 -7.499 9.510 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 12.890 -8.090 7.918 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 13.635 -6.605 8.265 1.00 0.00 H new ATOM 531 N THR A 34 7.802 -5.102 4.632 1.00 0.00 N ATOM 532 CA THR A 34 7.260 -3.727 4.407 1.00 0.00 C ATOM 533 C THR A 34 5.787 -3.669 4.831 1.00 0.00 C ATOM 534 O THR A 34 5.309 -2.574 5.037 1.00 0.00 O ATOM 535 CB THR A 34 7.457 -3.286 2.945 1.00 0.00 C ATOM 536 OG1 THR A 34 8.438 -2.263 2.899 1.00 0.00 O ATOM 537 CG2 THR A 34 6.170 -2.770 2.285 1.00 0.00 C ATOM 0 H THR A 34 7.798 -5.698 3.804 1.00 0.00 H new ATOM 0 HA THR A 34 7.816 -3.022 5.025 1.00 0.00 H new ATOM 0 HB THR A 34 7.771 -4.168 2.387 1.00 0.00 H new ATOM 0 HG1 THR A 34 8.858 -2.252 2.014 1.00 0.00 H new ATOM 0 HG21 THR A 34 6.381 -2.476 1.257 1.00 0.00 H new ATOM 0 HG22 THR A 34 5.417 -3.558 2.290 1.00 0.00 H new ATOM 0 HG23 THR A 34 5.797 -1.909 2.839 1.00 0.00 H new ATOM 545 N VAL A 35 5.081 -4.777 4.965 1.00 0.00 N ATOM 546 CA VAL A 35 3.647 -4.749 5.381 1.00 0.00 C ATOM 547 C VAL A 35 3.613 -3.975 6.701 1.00 0.00 C ATOM 548 O VAL A 35 3.220 -2.833 6.697 1.00 0.00 O ATOM 549 CB VAL A 35 3.134 -6.193 5.508 1.00 0.00 C ATOM 550 CG1 VAL A 35 1.675 -6.244 5.952 1.00 0.00 C ATOM 551 CG2 VAL A 35 3.214 -6.861 4.142 1.00 0.00 C ATOM 0 H VAL A 35 5.453 -5.712 4.799 1.00 0.00 H new ATOM 0 HA VAL A 35 2.993 -4.260 4.660 1.00 0.00 H new ATOM 0 HB VAL A 35 3.750 -6.698 6.252 1.00 0.00 H new ATOM 0 HG11 VAL A 35 1.354 -7.283 6.029 1.00 0.00 H new ATOM 0 HG12 VAL A 35 1.573 -5.760 6.923 1.00 0.00 H new ATOM 0 HG13 VAL A 35 1.054 -5.725 5.222 1.00 0.00 H new ATOM 0 HG21 VAL A 35 2.853 -7.887 4.217 1.00 0.00 H new ATOM 0 HG22 VAL A 35 2.598 -6.310 3.431 1.00 0.00 H new ATOM 0 HG23 VAL A 35 4.249 -6.865 3.799 1.00 0.00 H new ATOM 561 N GLU A 36 4.022 -4.551 7.796 1.00 0.00 N ATOM 562 CA GLU A 36 4.013 -3.808 9.103 1.00 0.00 C ATOM 563 C GLU A 36 4.716 -2.435 8.972 1.00 0.00 C ATOM 564 O GLU A 36 4.254 -1.458 9.528 1.00 0.00 O ATOM 565 CB GLU A 36 4.675 -4.643 10.212 1.00 0.00 C ATOM 566 CG GLU A 36 5.866 -5.441 9.654 1.00 0.00 C ATOM 567 CD GLU A 36 6.828 -5.890 10.755 1.00 0.00 C ATOM 568 OE1 GLU A 36 7.497 -5.039 11.321 1.00 0.00 O ATOM 569 OE2 GLU A 36 6.886 -7.082 11.009 1.00 0.00 O ATOM 0 H GLU A 36 4.366 -5.510 7.850 1.00 0.00 H new ATOM 0 HA GLU A 36 2.972 -3.632 9.375 1.00 0.00 H new ATOM 0 HB2 GLU A 36 5.014 -3.988 11.014 1.00 0.00 H new ATOM 0 HB3 GLU A 36 3.944 -5.326 10.645 1.00 0.00 H new ATOM 0 HG2 GLU A 36 5.496 -6.315 9.118 1.00 0.00 H new ATOM 0 HG3 GLU A 36 6.405 -4.828 8.931 1.00 0.00 H new ATOM 576 N LYS A 37 5.810 -2.375 8.240 1.00 0.00 N ATOM 577 CA LYS A 37 6.613 -1.125 8.007 1.00 0.00 C ATOM 578 C LYS A 37 5.799 0.003 7.342 1.00 0.00 C ATOM 579 O LYS A 37 5.670 1.092 7.872 1.00 0.00 O ATOM 580 CB LYS A 37 7.760 -1.500 7.057 1.00 0.00 C ATOM 581 CG LYS A 37 8.853 -0.428 7.023 1.00 0.00 C ATOM 582 CD LYS A 37 9.797 -0.712 5.851 1.00 0.00 C ATOM 583 CE LYS A 37 10.468 0.587 5.395 1.00 0.00 C ATOM 584 NZ LYS A 37 11.775 0.298 4.729 1.00 0.00 N ATOM 0 H LYS A 37 6.198 -3.192 7.769 1.00 0.00 H new ATOM 0 HA LYS A 37 6.953 -0.754 8.974 1.00 0.00 H new ATOM 0 HB2 LYS A 37 8.194 -2.450 7.370 1.00 0.00 H new ATOM 0 HB3 LYS A 37 7.365 -1.646 6.052 1.00 0.00 H new ATOM 0 HG2 LYS A 37 8.407 0.561 6.915 1.00 0.00 H new ATOM 0 HG3 LYS A 37 9.408 -0.427 7.961 1.00 0.00 H new ATOM 0 HD2 LYS A 37 10.554 -1.437 6.150 1.00 0.00 H new ATOM 0 HD3 LYS A 37 9.241 -1.154 5.024 1.00 0.00 H new ATOM 0 HE2 LYS A 37 9.812 1.119 4.706 1.00 0.00 H new ATOM 0 HE3 LYS A 37 10.627 1.241 6.252 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 12.002 1.063 4.062 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 12.524 0.232 5.448 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 11.710 -0.603 4.213 1.00 0.00 H new ATOM 598 N VAL A 38 5.279 -0.285 6.176 1.00 0.00 N ATOM 599 CA VAL A 38 4.473 0.666 5.354 1.00 0.00 C ATOM 600 C VAL A 38 2.983 0.627 5.716 1.00 0.00 C ATOM 601 O VAL A 38 2.354 1.670 5.676 1.00 0.00 O ATOM 602 CB VAL A 38 4.729 0.290 3.885 1.00 0.00 C ATOM 603 CG1 VAL A 38 3.968 1.178 2.906 1.00 0.00 C ATOM 604 CG2 VAL A 38 6.218 0.407 3.550 1.00 0.00 C ATOM 0 H VAL A 38 5.390 -1.199 5.737 1.00 0.00 H new ATOM 0 HA VAL A 38 4.774 1.696 5.546 1.00 0.00 H new ATOM 0 HB VAL A 38 4.380 -0.737 3.778 1.00 0.00 H new ATOM 0 HG11 VAL A 38 4.188 0.866 1.885 1.00 0.00 H new ATOM 0 HG12 VAL A 38 2.897 1.089 3.090 1.00 0.00 H new ATOM 0 HG13 VAL A 38 4.274 2.215 3.042 1.00 0.00 H new ATOM 0 HG21 VAL A 38 6.378 0.137 2.506 1.00 0.00 H new ATOM 0 HG22 VAL A 38 6.548 1.433 3.714 1.00 0.00 H new ATOM 0 HG23 VAL A 38 6.789 -0.265 4.191 1.00 0.00 H new ATOM 614 N MET A 39 2.425 -0.516 6.062 1.00 0.00 N ATOM 615 CA MET A 39 0.972 -0.600 6.429 1.00 0.00 C ATOM 616 C MET A 39 0.745 0.234 7.688 1.00 0.00 C ATOM 617 O MET A 39 -0.257 0.917 7.785 1.00 0.00 O ATOM 618 CB MET A 39 0.506 -2.032 6.713 1.00 0.00 C ATOM 619 CG MET A 39 0.767 -2.977 5.535 1.00 0.00 C ATOM 620 SD MET A 39 -0.734 -3.182 4.543 1.00 0.00 S ATOM 621 CE MET A 39 0.059 -3.864 3.066 1.00 0.00 C ATOM 0 H MET A 39 2.924 -1.405 6.105 1.00 0.00 H new ATOM 0 HA MET A 39 0.399 -0.231 5.578 1.00 0.00 H new ATOM 0 HB2 MET A 39 1.019 -2.409 7.598 1.00 0.00 H new ATOM 0 HB3 MET A 39 -0.560 -2.026 6.941 1.00 0.00 H new ATOM 0 HG2 MET A 39 1.570 -2.580 4.913 1.00 0.00 H new ATOM 0 HG3 MET A 39 1.101 -3.946 5.906 1.00 0.00 H new ATOM 0 HE1 MET A 39 -0.431 -3.470 2.175 1.00 0.00 H new ATOM 0 HE2 MET A 39 1.112 -3.583 3.056 1.00 0.00 H new ATOM 0 HE3 MET A 39 -0.026 -4.951 3.076 1.00 0.00 H new ATOM 631 N ALA A 40 1.674 0.180 8.622 1.00 0.00 N ATOM 632 CA ALA A 40 1.575 0.963 9.893 1.00 0.00 C ATOM 633 C ALA A 40 1.384 2.453 9.570 1.00 0.00 C ATOM 634 O ALA A 40 0.763 3.149 10.345 1.00 0.00 O ATOM 635 CB ALA A 40 2.862 0.810 10.709 1.00 0.00 C ATOM 0 H ALA A 40 2.516 -0.391 8.549 1.00 0.00 H new ATOM 0 HA ALA A 40 0.726 0.587 10.465 1.00 0.00 H new ATOM 0 HB1 ALA A 40 2.778 1.384 11.632 1.00 0.00 H new ATOM 0 HB2 ALA A 40 3.018 -0.242 10.949 1.00 0.00 H new ATOM 0 HB3 ALA A 40 3.707 1.179 10.128 1.00 0.00 H new ATOM 641 N VAL A 41 1.902 2.919 8.451 1.00 0.00 N ATOM 642 CA VAL A 41 1.789 4.340 8.010 1.00 0.00 C ATOM 643 C VAL A 41 0.503 4.488 7.173 1.00 0.00 C ATOM 644 O VAL A 41 -0.225 5.447 7.353 1.00 0.00 O ATOM 645 CB VAL A 41 3.100 4.649 7.257 1.00 0.00 C ATOM 646 CG1 VAL A 41 2.896 5.093 5.812 1.00 0.00 C ATOM 647 CG2 VAL A 41 3.893 5.718 8.013 1.00 0.00 C ATOM 0 H VAL A 41 2.424 2.334 7.798 1.00 0.00 H new ATOM 0 HA VAL A 41 1.689 5.063 8.820 1.00 0.00 H new ATOM 0 HB VAL A 41 3.653 3.711 7.216 1.00 0.00 H new ATOM 0 HG11 VAL A 41 3.864 5.291 5.352 1.00 0.00 H new ATOM 0 HG12 VAL A 41 2.385 4.305 5.258 1.00 0.00 H new ATOM 0 HG13 VAL A 41 2.293 6.000 5.792 1.00 0.00 H new ATOM 0 HG21 VAL A 41 4.818 5.932 7.477 1.00 0.00 H new ATOM 0 HG22 VAL A 41 3.298 6.628 8.088 1.00 0.00 H new ATOM 0 HG23 VAL A 41 4.129 5.356 9.014 1.00 0.00 H new ATOM 657 N VAL A 42 0.207 3.566 6.281 1.00 0.00 N ATOM 658 CA VAL A 42 -1.038 3.660 5.446 1.00 0.00 C ATOM 659 C VAL A 42 -2.267 3.640 6.370 1.00 0.00 C ATOM 660 O VAL A 42 -3.177 4.429 6.184 1.00 0.00 O ATOM 661 CB VAL A 42 -1.089 2.513 4.419 1.00 0.00 C ATOM 662 CG1 VAL A 42 -2.351 2.608 3.556 1.00 0.00 C ATOM 663 CG2 VAL A 42 0.122 2.581 3.484 1.00 0.00 C ATOM 0 H VAL A 42 0.782 2.744 6.095 1.00 0.00 H new ATOM 0 HA VAL A 42 -1.034 4.596 4.887 1.00 0.00 H new ATOM 0 HB VAL A 42 -1.089 1.577 4.977 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -2.364 1.787 2.839 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -3.233 2.547 4.193 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -2.355 3.558 3.021 1.00 0.00 H new ATOM 0 HG21 VAL A 42 0.072 1.764 2.764 1.00 0.00 H new ATOM 0 HG22 VAL A 42 0.119 3.533 2.953 1.00 0.00 H new ATOM 0 HG23 VAL A 42 1.038 2.494 4.068 1.00 0.00 H new ATOM 673 N ARG A 43 -2.293 2.763 7.350 1.00 0.00 N ATOM 674 CA ARG A 43 -3.436 2.679 8.293 1.00 0.00 C ATOM 675 C ARG A 43 -3.308 3.702 9.438 1.00 0.00 C ATOM 676 O ARG A 43 -4.289 3.954 10.114 1.00 0.00 O ATOM 677 CB ARG A 43 -3.545 1.246 8.814 1.00 0.00 C ATOM 678 CG ARG A 43 -4.459 0.431 7.894 1.00 0.00 C ATOM 679 CD ARG A 43 -5.285 -0.565 8.714 1.00 0.00 C ATOM 680 NE ARG A 43 -6.351 -1.161 7.855 1.00 0.00 N ATOM 681 CZ ARG A 43 -6.115 -2.256 7.179 1.00 0.00 C ATOM 682 NH1 ARG A 43 -5.629 -2.177 5.967 1.00 0.00 N ATOM 683 NH2 ARG A 43 -6.367 -3.419 7.723 1.00 0.00 N ATOM 0 H ARG A 43 -1.548 2.091 7.531 1.00 0.00 H new ATOM 0 HA ARG A 43 -4.355 2.934 7.766 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -2.557 0.789 8.859 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -3.942 1.247 9.829 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -5.122 1.099 7.344 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -3.861 -0.103 7.156 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -4.640 -1.351 9.107 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -5.734 -0.062 9.571 1.00 0.00 H new ATOM 0 HE ARG A 43 -7.266 -0.713 7.795 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -5.436 -1.265 5.553 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -5.443 -3.028 5.436 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -6.745 -3.468 8.669 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -6.185 -4.276 7.201 1.00 0.00 H new ATOM 697 N GLU A 44 -2.148 4.290 9.644 1.00 0.00 N ATOM 698 CA GLU A 44 -1.946 5.308 10.721 1.00 0.00 C ATOM 699 C GLU A 44 -2.679 6.566 10.245 1.00 0.00 C ATOM 700 O GLU A 44 -3.418 7.184 10.988 1.00 0.00 O ATOM 701 CB GLU A 44 -0.435 5.550 10.914 1.00 0.00 C ATOM 702 CG GLU A 44 -0.063 7.007 11.227 1.00 0.00 C ATOM 703 CD GLU A 44 -0.387 7.379 12.681 1.00 0.00 C ATOM 704 OE1 GLU A 44 0.302 6.893 13.565 1.00 0.00 O ATOM 705 OE2 GLU A 44 -1.314 8.146 12.887 1.00 0.00 O ATOM 0 H GLU A 44 -1.312 4.098 9.092 1.00 0.00 H new ATOM 0 HA GLU A 44 -2.337 4.990 11.688 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -0.078 4.914 11.724 1.00 0.00 H new ATOM 0 HB3 GLU A 44 0.089 5.240 10.010 1.00 0.00 H new ATOM 0 HG2 GLU A 44 1.000 7.158 11.042 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -0.602 7.673 10.553 1.00 0.00 H new ATOM 712 N HIS A 45 -2.461 6.917 9.000 1.00 0.00 N ATOM 713 CA HIS A 45 -3.093 8.110 8.374 1.00 0.00 C ATOM 714 C HIS A 45 -4.467 7.762 7.771 1.00 0.00 C ATOM 715 O HIS A 45 -5.212 8.661 7.424 1.00 0.00 O ATOM 716 CB HIS A 45 -2.104 8.588 7.316 1.00 0.00 C ATOM 717 CG HIS A 45 -0.785 8.897 7.981 1.00 0.00 C ATOM 718 ND1 HIS A 45 -0.592 9.972 8.832 1.00 0.00 N ATOM 719 CD2 HIS A 45 0.421 8.245 7.934 1.00 0.00 C ATOM 720 CE1 HIS A 45 0.686 9.928 9.253 1.00 0.00 C ATOM 721 NE2 HIS A 45 1.350 8.894 8.736 1.00 0.00 N ATOM 0 H HIS A 45 -1.845 6.400 8.372 1.00 0.00 H new ATOM 0 HA HIS A 45 -3.292 8.895 9.104 1.00 0.00 H new ATOM 0 HB2 HIS A 45 -1.970 7.822 6.552 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -2.489 9.475 6.814 1.00 0.00 H new ATOM 0 HD2 HIS A 45 0.619 7.355 7.356 1.00 0.00 H new ATOM 0 HE1 HIS A 45 1.123 10.647 9.931 1.00 0.00 H new ATOM 0 HE2 HIS A 45 2.324 8.637 8.894 1.00 0.00 H new ATOM 729 N ASN A 46 -4.787 6.485 7.652 1.00 0.00 N ATOM 730 CA ASN A 46 -6.081 5.969 7.091 1.00 0.00 C ATOM 731 C ASN A 46 -6.143 6.131 5.560 1.00 0.00 C ATOM 732 O ASN A 46 -7.214 6.204 4.976 1.00 0.00 O ATOM 733 CB ASN A 46 -7.235 6.714 7.764 1.00 0.00 C ATOM 734 CG ASN A 46 -8.523 5.881 7.785 1.00 0.00 C ATOM 735 OD1 ASN A 46 -9.459 6.178 7.069 1.00 0.00 O ATOM 736 ND2 ASN A 46 -8.630 4.845 8.575 1.00 0.00 N ATOM 0 H ASN A 46 -4.157 5.738 7.942 1.00 0.00 H new ATOM 0 HA ASN A 46 -6.157 4.901 7.297 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -6.953 6.972 8.785 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -7.418 7.651 7.237 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -9.491 4.298 8.585 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -7.853 4.584 9.182 1.00 0.00 H new ATOM 743 N TYR A 47 -4.999 6.185 4.916 1.00 0.00 N ATOM 744 CA TYR A 47 -4.941 6.340 3.430 1.00 0.00 C ATOM 745 C TYR A 47 -5.393 5.061 2.704 1.00 0.00 C ATOM 746 O TYR A 47 -5.215 3.953 3.180 1.00 0.00 O ATOM 747 CB TYR A 47 -3.537 6.760 2.979 1.00 0.00 C ATOM 748 CG TYR A 47 -3.676 7.479 1.659 1.00 0.00 C ATOM 749 CD1 TYR A 47 -4.312 8.725 1.611 1.00 0.00 C ATOM 750 CD2 TYR A 47 -3.181 6.895 0.488 1.00 0.00 C ATOM 751 CE1 TYR A 47 -4.454 9.388 0.387 1.00 0.00 C ATOM 752 CE2 TYR A 47 -3.319 7.557 -0.735 1.00 0.00 C ATOM 753 CZ TYR A 47 -3.957 8.802 -0.785 1.00 0.00 C ATOM 754 OH TYR A 47 -4.096 9.457 -1.990 1.00 0.00 O ATOM 0 H TYR A 47 -4.087 6.127 5.369 1.00 0.00 H new ATOM 0 HA TYR A 47 -5.639 7.131 3.157 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -3.075 7.410 3.722 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -2.892 5.888 2.874 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -4.692 9.174 2.517 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -2.692 5.933 0.529 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -4.945 10.349 0.346 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -2.934 7.109 -1.639 1.00 0.00 H new ATOM 0 HH TYR A 47 -3.697 8.917 -2.704 1.00 0.00 H new