USER MOD reduce.3.24.130724 H: found=0, std=0, add=357, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 357 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 HIS :FLIP no HD1:sc=-0.00931 F(o=-0.51,f=-0.0093) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.0392) USER MOD Single : A 11 LYS NZ :NH3+ -176:sc=-0.00454 (180deg=-0.0642) USER MOD Single : A 12 THR OG1 : rot -76:sc= 0.418 USER MOD Single : A 16 ASN : amide:sc= 0.0803 K(o=0.08,f=-0.51) USER MOD Single : A 22 MET CE :methyl 177:sc= 0 (180deg=-0.0122) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 SER OG : rot 10:sc= 0.567 USER MOD Single : A 28 ASN : amide:sc= 0.769 K(o=0.77,f=-4.8!) USER MOD Single : A 30 SER OG : rot 57:sc= 0.0165 USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0216) USER MOD Single : A 37 GLN : amide:sc= 0.604 K(o=0.6,f=-0.64) USER MOD Single : A 41 THR OG1 : rot 180:sc= 0 USER MOD Single : A 46 THR OG1 : rot -91:sc= 0.0678 USER MOD Single : A 48 ASN :FLIP amide:sc= 1.03 F(o=-0.2,f=1) USER MOD ----------------------------------------------------------------- ATOM 14 N HIS A 2 -11.016 -11.202 -9.900 1.00 0.00 N ATOM 15 CA HIS A 2 -10.055 -11.929 -9.080 1.00 0.00 C ATOM 16 C HIS A 2 -8.852 -11.027 -8.812 1.00 0.00 C ATOM 17 O HIS A 2 -8.289 -10.463 -9.744 1.00 0.00 O ATOM 18 CB HIS A 2 -9.648 -13.221 -9.806 1.00 0.00 C ATOM 19 CG HIS A 2 -8.391 -13.901 -9.306 1.00 0.00 C ATOM 20 ND1 HIS A 2 -7.739 -13.919 -8.094 1.00 0.00 N flip ATOM 21 CD2 HIS A 2 -7.626 -14.707 -10.136 1.00 0.00 C flip ATOM 22 CE1 HIS A 2 -6.597 -14.712 -8.159 1.00 0.00 C flip ATOM 23 NE2 HIS A 2 -6.586 -15.158 -9.415 1.00 0.00 N flip ATOM 0 HA HIS A 2 -10.493 -12.206 -8.121 1.00 0.00 H new ATOM 0 HB2 HIS A 2 -10.473 -13.930 -9.733 1.00 0.00 H new ATOM 0 HB3 HIS A 2 -9.517 -12.993 -10.864 1.00 0.00 H new ATOM 0 HD2 HIS A 2 -7.829 -14.931 -11.173 1.00 0.00 H new ATOM 0 HE1 HIS A 2 -5.885 -14.918 -7.374 1.00 0.00 H new ATOM 0 HE2 HIS A 2 -5.865 -15.776 -9.789 1.00 0.00 H new ATOM 31 N LEU A 3 -8.442 -10.917 -7.545 1.00 0.00 N ATOM 32 CA LEU A 3 -7.282 -10.143 -7.144 1.00 0.00 C ATOM 33 C LEU A 3 -6.058 -11.049 -7.223 1.00 0.00 C ATOM 34 O LEU A 3 -5.693 -11.702 -6.247 1.00 0.00 O ATOM 35 CB LEU A 3 -7.468 -9.623 -5.714 1.00 0.00 C ATOM 36 CG LEU A 3 -8.764 -8.833 -5.498 1.00 0.00 C ATOM 37 CD1 LEU A 3 -8.722 -8.262 -4.078 1.00 0.00 C ATOM 38 CD2 LEU A 3 -8.927 -7.714 -6.531 1.00 0.00 C ATOM 0 H LEU A 3 -8.918 -11.372 -6.766 1.00 0.00 H new ATOM 0 HA LEU A 3 -7.153 -9.284 -7.803 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -7.452 -10.469 -5.027 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -6.621 -8.987 -5.457 1.00 0.00 H new ATOM 0 HG LEU A 3 -9.623 -9.492 -5.624 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -9.631 -7.692 -3.888 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -8.649 -9.078 -3.360 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -7.856 -7.609 -3.974 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -9.857 -7.178 -6.343 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -8.088 -7.022 -6.454 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -8.952 -8.144 -7.532 1.00 0.00 H new ATOM 50 N VAL A 4 -5.428 -11.084 -8.402 1.00 0.00 N ATOM 51 CA VAL A 4 -4.224 -11.872 -8.629 1.00 0.00 C ATOM 52 C VAL A 4 -3.015 -10.989 -8.338 1.00 0.00 C ATOM 53 O VAL A 4 -3.048 -9.797 -8.634 1.00 0.00 O ATOM 54 CB VAL A 4 -4.218 -12.437 -10.059 1.00 0.00 C ATOM 55 CG1 VAL A 4 -3.904 -11.375 -11.119 1.00 0.00 C ATOM 56 CG2 VAL A 4 -3.224 -13.597 -10.177 1.00 0.00 C ATOM 0 H VAL A 4 -5.743 -10.565 -9.222 1.00 0.00 H new ATOM 0 HA VAL A 4 -4.190 -12.733 -7.961 1.00 0.00 H new ATOM 0 HB VAL A 4 -5.229 -12.798 -10.251 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -3.914 -11.834 -12.108 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -4.655 -10.586 -11.077 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -2.919 -10.949 -10.927 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -3.235 -13.983 -11.196 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -2.222 -13.244 -9.933 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -3.507 -14.391 -9.486 1.00 0.00 H new ATOM 66 N LYS A 5 -1.957 -11.563 -7.756 1.00 0.00 N ATOM 67 CA LYS A 5 -0.753 -10.822 -7.405 1.00 0.00 C ATOM 68 C LYS A 5 -0.133 -10.197 -8.658 1.00 0.00 C ATOM 69 O LYS A 5 -0.014 -10.862 -9.686 1.00 0.00 O ATOM 70 CB LYS A 5 0.255 -11.741 -6.704 1.00 0.00 C ATOM 71 CG LYS A 5 -0.295 -12.256 -5.367 1.00 0.00 C ATOM 72 CD LYS A 5 0.776 -12.971 -4.534 1.00 0.00 C ATOM 73 CE LYS A 5 1.292 -14.241 -5.218 1.00 0.00 C ATOM 74 NZ LYS A 5 2.219 -14.977 -4.343 1.00 0.00 N ATOM 0 H LYS A 5 -1.917 -12.554 -7.517 1.00 0.00 H new ATOM 0 HA LYS A 5 -1.023 -10.021 -6.716 1.00 0.00 H new ATOM 0 HB2 LYS A 5 0.492 -12.585 -7.351 1.00 0.00 H new ATOM 0 HB3 LYS A 5 1.186 -11.200 -6.533 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -0.698 -11.420 -4.796 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -1.122 -12.940 -5.556 1.00 0.00 H new ATOM 0 HD2 LYS A 5 1.610 -12.291 -4.358 1.00 0.00 H new ATOM 0 HD3 LYS A 5 0.363 -13.228 -3.559 1.00 0.00 H new ATOM 0 HE2 LYS A 5 0.451 -14.882 -5.483 1.00 0.00 H new ATOM 0 HE3 LYS A 5 1.797 -13.977 -6.147 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 2.553 -15.832 -4.832 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 3.032 -14.371 -4.111 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 1.728 -15.248 -3.467 1.00 0.00 H new ATOM 88 N CYS A 6 0.251 -8.918 -8.566 1.00 0.00 N ATOM 89 CA CYS A 6 0.866 -8.185 -9.667 1.00 0.00 C ATOM 90 C CYS A 6 2.178 -8.849 -10.089 1.00 0.00 C ATOM 91 O CYS A 6 2.930 -9.329 -9.241 1.00 0.00 O ATOM 92 CB CYS A 6 1.144 -6.739 -9.240 1.00 0.00 C ATOM 93 SG CYS A 6 -0.319 -5.780 -8.783 1.00 0.00 S ATOM 0 H CYS A 6 0.141 -8.363 -7.717 1.00 0.00 H new ATOM 0 HA CYS A 6 0.177 -8.192 -10.512 1.00 0.00 H new ATOM 0 HB2 CYS A 6 1.830 -6.752 -8.393 1.00 0.00 H new ATOM 0 HB3 CYS A 6 1.655 -6.227 -10.056 1.00 0.00 H new ATOM 98 N ALA A 7 2.454 -8.866 -11.400 1.00 0.00 N ATOM 99 CA ALA A 7 3.716 -9.363 -11.939 1.00 0.00 C ATOM 100 C ALA A 7 4.858 -8.502 -11.396 1.00 0.00 C ATOM 101 O ALA A 7 4.634 -7.344 -11.066 1.00 0.00 O ATOM 102 CB ALA A 7 3.678 -9.317 -13.468 1.00 0.00 C ATOM 0 H ALA A 7 1.804 -8.534 -12.113 1.00 0.00 H new ATOM 0 HA ALA A 7 3.874 -10.397 -11.634 1.00 0.00 H new ATOM 0 HB1 ALA A 7 4.622 -9.689 -13.867 1.00 0.00 H new ATOM 0 HB2 ALA A 7 2.860 -9.940 -13.831 1.00 0.00 H new ATOM 0 HB3 ALA A 7 3.525 -8.289 -13.797 1.00 0.00 H new ATOM 108 N GLU A 8 6.073 -9.053 -11.300 1.00 0.00 N ATOM 109 CA GLU A 8 7.225 -8.388 -10.697 1.00 0.00 C ATOM 110 C GLU A 8 7.504 -6.967 -11.196 1.00 0.00 C ATOM 111 O GLU A 8 7.951 -6.127 -10.418 1.00 0.00 O ATOM 112 CB GLU A 8 8.469 -9.268 -10.810 1.00 0.00 C ATOM 113 CG GLU A 8 8.882 -9.560 -12.260 1.00 0.00 C ATOM 114 CD GLU A 8 10.132 -10.432 -12.313 1.00 0.00 C ATOM 115 OE1 GLU A 8 9.986 -11.650 -12.067 1.00 0.00 O ATOM 116 OE2 GLU A 8 11.210 -9.867 -12.598 1.00 0.00 O ATOM 0 H GLU A 8 6.283 -9.989 -11.646 1.00 0.00 H new ATOM 0 HA GLU A 8 6.957 -8.254 -9.649 1.00 0.00 H new ATOM 0 HB2 GLU A 8 9.297 -8.781 -10.296 1.00 0.00 H new ATOM 0 HB3 GLU A 8 8.285 -10.211 -10.296 1.00 0.00 H new ATOM 0 HG2 GLU A 8 8.065 -10.060 -12.780 1.00 0.00 H new ATOM 0 HG3 GLU A 8 9.067 -8.622 -12.784 1.00 0.00 H new ATOM 123 N LYS A 9 7.247 -6.684 -12.476 1.00 0.00 N ATOM 124 CA LYS A 9 7.396 -5.339 -13.016 1.00 0.00 C ATOM 125 C LYS A 9 6.424 -4.397 -12.301 1.00 0.00 C ATOM 126 O LYS A 9 6.796 -3.304 -11.881 1.00 0.00 O ATOM 127 CB LYS A 9 7.146 -5.341 -14.533 1.00 0.00 C ATOM 128 CG LYS A 9 7.913 -6.431 -15.298 1.00 0.00 C ATOM 129 CD LYS A 9 9.428 -6.377 -15.063 1.00 0.00 C ATOM 130 CE LYS A 9 10.132 -7.551 -15.748 1.00 0.00 C ATOM 131 NZ LYS A 9 10.028 -7.482 -17.216 1.00 0.00 N ATOM 0 H LYS A 9 6.933 -7.376 -13.157 1.00 0.00 H new ATOM 0 HA LYS A 9 8.414 -4.989 -12.847 1.00 0.00 H new ATOM 0 HB2 LYS A 9 6.079 -5.469 -14.714 1.00 0.00 H new ATOM 0 HB3 LYS A 9 7.423 -4.367 -14.937 1.00 0.00 H new ATOM 0 HG2 LYS A 9 7.539 -7.410 -14.997 1.00 0.00 H new ATOM 0 HG3 LYS A 9 7.713 -6.328 -16.364 1.00 0.00 H new ATOM 0 HD2 LYS A 9 9.826 -5.437 -15.445 1.00 0.00 H new ATOM 0 HD3 LYS A 9 9.635 -6.399 -13.993 1.00 0.00 H new ATOM 0 HE2 LYS A 9 11.183 -7.560 -15.460 1.00 0.00 H new ATOM 0 HE3 LYS A 9 9.697 -8.487 -15.398 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 10.616 -8.227 -17.641 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 9.037 -7.618 -17.501 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 10.357 -6.552 -17.544 1.00 0.00 H new ATOM 145 N GLU A 10 5.176 -4.853 -12.158 1.00 0.00 N ATOM 146 CA GLU A 10 4.081 -4.111 -11.563 1.00 0.00 C ATOM 147 C GLU A 10 3.992 -4.250 -10.043 1.00 0.00 C ATOM 148 O GLU A 10 3.283 -3.451 -9.441 1.00 0.00 O ATOM 149 CB GLU A 10 2.756 -4.557 -12.190 1.00 0.00 C ATOM 150 CG GLU A 10 2.649 -4.194 -13.676 1.00 0.00 C ATOM 151 CD GLU A 10 2.735 -2.688 -13.919 1.00 0.00 C ATOM 152 OE1 GLU A 10 2.026 -1.947 -13.203 1.00 0.00 O ATOM 153 OE2 GLU A 10 3.512 -2.302 -14.819 1.00 0.00 O ATOM 0 H GLU A 10 4.899 -5.785 -12.468 1.00 0.00 H new ATOM 0 HA GLU A 10 4.279 -3.059 -11.769 1.00 0.00 H new ATOM 0 HB2 GLU A 10 2.650 -5.636 -12.076 1.00 0.00 H new ATOM 0 HB3 GLU A 10 1.930 -4.097 -11.648 1.00 0.00 H new ATOM 0 HG2 GLU A 10 3.446 -4.694 -14.227 1.00 0.00 H new ATOM 0 HG3 GLU A 10 1.705 -4.569 -14.071 1.00 0.00 H new ATOM 160 N LYS A 11 4.667 -5.212 -9.391 1.00 0.00 N ATOM 161 CA LYS A 11 4.555 -5.308 -7.936 1.00 0.00 C ATOM 162 C LYS A 11 5.146 -4.073 -7.247 1.00 0.00 C ATOM 163 O LYS A 11 4.815 -3.789 -6.098 1.00 0.00 O ATOM 164 CB LYS A 11 5.111 -6.633 -7.393 1.00 0.00 C ATOM 165 CG LYS A 11 6.630 -6.640 -7.184 1.00 0.00 C ATOM 166 CD LYS A 11 7.140 -7.995 -6.670 1.00 0.00 C ATOM 167 CE LYS A 11 6.543 -8.415 -5.321 1.00 0.00 C ATOM 168 NZ LYS A 11 6.747 -7.396 -4.277 1.00 0.00 N ATOM 0 H LYS A 11 5.271 -5.906 -9.831 1.00 0.00 H new ATOM 0 HA LYS A 11 3.493 -5.319 -7.689 1.00 0.00 H new ATOM 0 HB2 LYS A 11 4.624 -6.856 -6.444 1.00 0.00 H new ATOM 0 HB3 LYS A 11 4.847 -7.435 -8.083 1.00 0.00 H new ATOM 0 HG2 LYS A 11 7.125 -6.401 -8.125 1.00 0.00 H new ATOM 0 HG3 LYS A 11 6.901 -5.859 -6.474 1.00 0.00 H new ATOM 0 HD2 LYS A 11 6.913 -8.762 -7.411 1.00 0.00 H new ATOM 0 HD3 LYS A 11 8.225 -7.952 -6.578 1.00 0.00 H new ATOM 0 HE2 LYS A 11 5.476 -8.600 -5.441 1.00 0.00 H new ATOM 0 HE3 LYS A 11 6.996 -9.354 -5.002 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 6.387 -7.753 -3.369 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 7.762 -7.187 -4.189 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 6.236 -6.528 -4.535 1.00 0.00 H new ATOM 182 N THR A 12 6.005 -3.335 -7.964 1.00 0.00 N ATOM 183 CA THR A 12 6.613 -2.099 -7.502 1.00 0.00 C ATOM 184 C THR A 12 5.645 -0.913 -7.575 1.00 0.00 C ATOM 185 O THR A 12 5.924 0.126 -6.980 1.00 0.00 O ATOM 186 CB THR A 12 7.873 -1.803 -8.320 1.00 0.00 C ATOM 187 OG1 THR A 12 7.554 -1.586 -9.681 1.00 0.00 O ATOM 188 CG2 THR A 12 8.907 -2.929 -8.201 1.00 0.00 C ATOM 0 H THR A 12 6.298 -3.596 -8.905 1.00 0.00 H new ATOM 0 HA THR A 12 6.878 -2.235 -6.453 1.00 0.00 H new ATOM 0 HB THR A 12 8.312 -0.894 -7.909 1.00 0.00 H new ATOM 0 HG1 THR A 12 7.362 -2.445 -10.113 1.00 0.00 H new ATOM 0 HG21 THR A 12 9.786 -2.680 -8.796 1.00 0.00 H new ATOM 0 HG22 THR A 12 9.197 -3.048 -7.157 1.00 0.00 H new ATOM 0 HG23 THR A 12 8.474 -3.861 -8.565 1.00 0.00 H new ATOM 196 N PHE A 13 4.516 -1.063 -8.287 1.00 0.00 N ATOM 197 CA PHE A 13 3.451 -0.069 -8.380 1.00 0.00 C ATOM 198 C PHE A 13 3.023 0.432 -6.998 1.00 0.00 C ATOM 199 O PHE A 13 2.596 1.576 -6.873 1.00 0.00 O ATOM 200 CB PHE A 13 2.256 -0.677 -9.125 1.00 0.00 C ATOM 201 CG PHE A 13 1.062 0.243 -9.273 1.00 0.00 C ATOM 202 CD1 PHE A 13 1.103 1.311 -10.187 1.00 0.00 C ATOM 203 CD2 PHE A 13 -0.089 0.036 -8.491 1.00 0.00 C ATOM 204 CE1 PHE A 13 0.006 2.184 -10.298 1.00 0.00 C ATOM 205 CE2 PHE A 13 -1.169 0.930 -8.573 1.00 0.00 C ATOM 206 CZ PHE A 13 -1.123 2.004 -9.479 1.00 0.00 C ATOM 0 H PHE A 13 4.320 -1.906 -8.827 1.00 0.00 H new ATOM 0 HA PHE A 13 3.829 0.792 -8.932 1.00 0.00 H new ATOM 0 HB2 PHE A 13 2.584 -0.985 -10.118 1.00 0.00 H new ATOM 0 HB3 PHE A 13 1.939 -1.578 -8.600 1.00 0.00 H new ATOM 0 HD1 PHE A 13 1.977 1.461 -10.804 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -0.142 -0.813 -7.826 1.00 0.00 H new ATOM 0 HE1 PHE A 13 0.031 2.993 -11.013 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -2.034 0.793 -7.941 1.00 0.00 H new ATOM 0 HZ PHE A 13 -1.954 2.690 -9.546 1.00 0.00 H new ATOM 216 N CYS A 14 3.150 -0.412 -5.967 1.00 0.00 N ATOM 217 CA CYS A 14 2.888 -0.054 -4.582 1.00 0.00 C ATOM 218 C CYS A 14 4.099 -0.446 -3.747 1.00 0.00 C ATOM 219 O CYS A 14 4.764 -1.437 -4.047 1.00 0.00 O ATOM 220 CB CYS A 14 1.592 -0.706 -4.105 1.00 0.00 C ATOM 221 SG CYS A 14 0.130 0.021 -4.888 1.00 0.00 S ATOM 0 H CYS A 14 3.444 -1.382 -6.083 1.00 0.00 H new ATOM 0 HA CYS A 14 2.741 1.021 -4.476 1.00 0.00 H new ATOM 0 HB2 CYS A 14 1.624 -1.774 -4.321 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.512 -0.602 -3.023 1.00 0.00 H new ATOM 226 N VAL A 15 4.387 0.352 -2.712 1.00 0.00 N ATOM 227 CA VAL A 15 5.570 0.208 -1.874 1.00 0.00 C ATOM 228 C VAL A 15 5.191 0.069 -0.393 1.00 0.00 C ATOM 229 O VAL A 15 4.023 -0.125 -0.058 1.00 0.00 O ATOM 230 CB VAL A 15 6.515 1.395 -2.151 1.00 0.00 C ATOM 231 CG1 VAL A 15 6.918 1.460 -3.631 1.00 0.00 C ATOM 232 CG2 VAL A 15 5.886 2.737 -1.766 1.00 0.00 C ATOM 0 H VAL A 15 3.789 1.129 -2.433 1.00 0.00 H new ATOM 0 HA VAL A 15 6.098 -0.713 -2.123 1.00 0.00 H new ATOM 0 HB VAL A 15 7.397 1.222 -1.534 1.00 0.00 H new ATOM 0 HG11 VAL A 15 7.584 2.308 -3.790 1.00 0.00 H new ATOM 0 HG12 VAL A 15 7.431 0.539 -3.909 1.00 0.00 H new ATOM 0 HG13 VAL A 15 6.026 1.579 -4.246 1.00 0.00 H new ATOM 0 HG21 VAL A 15 6.589 3.543 -1.979 1.00 0.00 H new ATOM 0 HG22 VAL A 15 4.973 2.890 -2.342 1.00 0.00 H new ATOM 0 HG23 VAL A 15 5.648 2.735 -0.702 1.00 0.00 H new ATOM 242 N ASN A 16 6.200 0.156 0.486 1.00 0.00 N ATOM 243 CA ASN A 16 6.081 0.061 1.937 1.00 0.00 C ATOM 244 C ASN A 16 5.313 -1.193 2.359 1.00 0.00 C ATOM 245 O ASN A 16 4.402 -1.130 3.183 1.00 0.00 O ATOM 246 CB ASN A 16 5.481 1.350 2.517 1.00 0.00 C ATOM 247 CG ASN A 16 6.377 2.565 2.271 1.00 0.00 C ATOM 248 OD1 ASN A 16 7.561 2.543 2.600 1.00 0.00 O ATOM 249 ND2 ASN A 16 5.820 3.634 1.700 1.00 0.00 N ATOM 0 H ASN A 16 7.163 0.301 0.184 1.00 0.00 H new ATOM 0 HA ASN A 16 7.081 -0.044 2.357 1.00 0.00 H new ATOM 0 HB2 ASN A 16 4.502 1.526 2.071 1.00 0.00 H new ATOM 0 HB3 ASN A 16 5.325 1.226 3.589 1.00 0.00 H new ATOM 0 HD21 ASN A 16 6.380 4.468 1.524 1.00 0.00 H new ATOM 0 HD22 ASN A 16 4.834 3.617 1.440 1.00 0.00 H new ATOM 256 N GLY A 17 5.693 -2.339 1.780 1.00 0.00 N ATOM 257 CA GLY A 17 5.114 -3.636 2.088 1.00 0.00 C ATOM 258 C GLY A 17 3.688 -3.820 1.561 1.00 0.00 C ATOM 259 O GLY A 17 3.079 -4.850 1.845 1.00 0.00 O ATOM 0 H GLY A 17 6.426 -2.383 1.072 1.00 0.00 H new ATOM 0 HA2 GLY A 17 5.749 -4.416 1.668 1.00 0.00 H new ATOM 0 HA3 GLY A 17 5.112 -3.775 3.169 1.00 0.00 H new ATOM 263 N GLY A 18 3.142 -2.851 0.811 1.00 0.00 N ATOM 264 CA GLY A 18 1.784 -2.940 0.305 1.00 0.00 C ATOM 265 C GLY A 18 1.710 -3.966 -0.819 1.00 0.00 C ATOM 266 O GLY A 18 2.339 -3.778 -1.860 1.00 0.00 O ATOM 0 H GLY A 18 3.632 -1.996 0.546 1.00 0.00 H new ATOM 0 HA2 GLY A 18 1.105 -3.222 1.110 1.00 0.00 H new ATOM 0 HA3 GLY A 18 1.459 -1.966 -0.060 1.00 0.00 H new ATOM 270 N GLU A 19 0.948 -5.048 -0.607 1.00 0.00 N ATOM 271 CA GLU A 19 0.892 -6.145 -1.563 1.00 0.00 C ATOM 272 C GLU A 19 -0.046 -5.777 -2.713 1.00 0.00 C ATOM 273 O GLU A 19 -1.244 -5.591 -2.512 1.00 0.00 O ATOM 274 CB GLU A 19 0.494 -7.461 -0.880 1.00 0.00 C ATOM 275 CG GLU A 19 1.170 -8.680 -1.528 1.00 0.00 C ATOM 276 CD GLU A 19 0.977 -8.752 -3.042 1.00 0.00 C ATOM 277 OE1 GLU A 19 -0.139 -9.123 -3.460 1.00 0.00 O ATOM 278 OE2 GLU A 19 1.952 -8.432 -3.758 1.00 0.00 O ATOM 0 H GLU A 19 0.365 -5.180 0.220 1.00 0.00 H new ATOM 0 HA GLU A 19 1.886 -6.308 -1.979 1.00 0.00 H new ATOM 0 HB2 GLU A 19 0.764 -7.417 0.175 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -0.588 -7.580 -0.928 1.00 0.00 H new ATOM 0 HG2 GLU A 19 2.237 -8.654 -1.307 1.00 0.00 H new ATOM 0 HG3 GLU A 19 0.773 -9.589 -1.076 1.00 0.00 H new ATOM 285 N CYS A 20 0.530 -5.670 -3.911 1.00 0.00 N ATOM 286 CA CYS A 20 -0.135 -5.265 -5.137 1.00 0.00 C ATOM 287 C CYS A 20 -0.890 -6.435 -5.759 1.00 0.00 C ATOM 288 O CYS A 20 -0.309 -7.499 -5.972 1.00 0.00 O ATOM 289 CB CYS A 20 0.934 -4.757 -6.117 1.00 0.00 C ATOM 290 SG CYS A 20 0.416 -4.155 -7.756 1.00 0.00 S ATOM 0 H CYS A 20 1.519 -5.874 -4.053 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.858 -4.480 -4.916 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.473 -3.948 -5.625 1.00 0.00 H new ATOM 0 HB3 CYS A 20 1.647 -5.566 -6.274 1.00 0.00 H new ATOM 295 N PHE A 21 -2.175 -6.220 -6.062 1.00 0.00 N ATOM 296 CA PHE A 21 -3.017 -7.166 -6.781 1.00 0.00 C ATOM 297 C PHE A 21 -3.614 -6.437 -7.983 1.00 0.00 C ATOM 298 O PHE A 21 -3.587 -5.208 -8.040 1.00 0.00 O ATOM 299 CB PHE A 21 -4.132 -7.750 -5.911 1.00 0.00 C ATOM 300 CG PHE A 21 -3.667 -8.440 -4.647 1.00 0.00 C ATOM 301 CD1 PHE A 21 -3.504 -7.700 -3.464 1.00 0.00 C ATOM 302 CD2 PHE A 21 -3.404 -9.821 -4.650 1.00 0.00 C ATOM 303 CE1 PHE A 21 -3.055 -8.336 -2.295 1.00 0.00 C ATOM 304 CE2 PHE A 21 -3.035 -10.471 -3.460 1.00 0.00 C ATOM 305 CZ PHE A 21 -2.857 -9.727 -2.281 1.00 0.00 C ATOM 0 H PHE A 21 -2.664 -5.362 -5.806 1.00 0.00 H new ATOM 0 HA PHE A 21 -2.403 -8.011 -7.093 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -4.816 -6.947 -5.637 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -4.701 -8.463 -6.507 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -3.724 -6.643 -3.453 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -3.486 -10.383 -5.568 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -2.862 -7.755 -1.405 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -2.888 -11.541 -3.451 1.00 0.00 H new ATOM 0 HZ PHE A 21 -2.569 -10.223 -1.366 1.00 0.00 H new ATOM 315 N MET A 22 -4.151 -7.200 -8.940 1.00 0.00 N ATOM 316 CA MET A 22 -4.750 -6.682 -10.160 1.00 0.00 C ATOM 317 C MET A 22 -6.103 -7.359 -10.364 1.00 0.00 C ATOM 318 O MET A 22 -6.220 -8.570 -10.176 1.00 0.00 O ATOM 319 CB MET A 22 -3.801 -6.902 -11.339 1.00 0.00 C ATOM 320 CG MET A 22 -4.286 -6.173 -12.598 1.00 0.00 C ATOM 321 SD MET A 22 -3.156 -6.262 -14.012 1.00 0.00 S ATOM 322 CE MET A 22 -3.372 -7.994 -14.489 1.00 0.00 C ATOM 0 H MET A 22 -4.179 -8.218 -8.880 1.00 0.00 H new ATOM 0 HA MET A 22 -4.916 -5.607 -10.085 1.00 0.00 H new ATOM 0 HB2 MET A 22 -2.804 -6.549 -11.075 1.00 0.00 H new ATOM 0 HB3 MET A 22 -3.717 -7.969 -11.545 1.00 0.00 H new ATOM 0 HG2 MET A 22 -5.249 -6.590 -12.894 1.00 0.00 H new ATOM 0 HG3 MET A 22 -4.455 -5.125 -12.351 1.00 0.00 H new ATOM 0 HE1 MET A 22 -2.783 -8.201 -15.382 1.00 0.00 H new ATOM 0 HE2 MET A 22 -3.038 -8.639 -13.677 1.00 0.00 H new ATOM 0 HE3 MET A 22 -4.425 -8.186 -14.696 1.00 0.00 H new ATOM 332 N VAL A 23 -7.115 -6.566 -10.735 1.00 0.00 N ATOM 333 CA VAL A 23 -8.494 -7.007 -10.871 1.00 0.00 C ATOM 334 C VAL A 23 -8.686 -7.729 -12.208 1.00 0.00 C ATOM 335 O VAL A 23 -8.983 -7.104 -13.227 1.00 0.00 O ATOM 336 CB VAL A 23 -9.448 -5.807 -10.712 1.00 0.00 C ATOM 337 CG1 VAL A 23 -10.910 -6.270 -10.731 1.00 0.00 C ATOM 338 CG2 VAL A 23 -9.214 -5.063 -9.389 1.00 0.00 C ATOM 0 H VAL A 23 -6.987 -5.578 -10.952 1.00 0.00 H new ATOM 0 HA VAL A 23 -8.732 -7.720 -10.081 1.00 0.00 H new ATOM 0 HB VAL A 23 -9.244 -5.139 -11.548 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -11.566 -5.407 -10.617 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -11.123 -6.765 -11.678 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -11.082 -6.967 -9.911 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -9.906 -4.224 -9.316 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -9.380 -5.744 -8.554 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -8.190 -4.692 -9.357 1.00 0.00 H new ATOM 348 N LYS A 24 -8.523 -9.056 -12.191 1.00 0.00 N ATOM 349 CA LYS A 24 -8.768 -9.928 -13.329 1.00 0.00 C ATOM 350 C LYS A 24 -10.270 -10.005 -13.581 1.00 0.00 C ATOM 351 O LYS A 24 -10.987 -10.787 -12.957 1.00 0.00 O ATOM 352 CB LYS A 24 -8.172 -11.318 -13.083 1.00 0.00 C ATOM 353 CG LYS A 24 -6.653 -11.320 -13.274 1.00 0.00 C ATOM 354 CD LYS A 24 -6.250 -11.347 -14.754 1.00 0.00 C ATOM 355 CE LYS A 24 -4.737 -11.531 -14.891 1.00 0.00 C ATOM 356 NZ LYS A 24 -4.317 -11.485 -16.302 1.00 0.00 N ATOM 0 H LYS A 24 -8.209 -9.559 -11.361 1.00 0.00 H new ATOM 0 HA LYS A 24 -8.281 -9.520 -14.215 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -8.413 -11.644 -12.071 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -8.626 -12.036 -13.766 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -6.229 -10.434 -12.801 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -6.227 -12.187 -12.768 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -6.769 -12.158 -15.264 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -6.555 -10.419 -15.238 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -4.222 -10.751 -14.331 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -4.444 -12.485 -14.453 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -3.287 -11.613 -16.362 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -4.791 -12.245 -16.830 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -4.576 -10.565 -16.712 1.00 0.00 H new ATOM 370 N ASP A 25 -10.709 -9.167 -14.519 1.00 0.00 N ATOM 371 CA ASP A 25 -12.061 -9.064 -15.038 1.00 0.00 C ATOM 372 C ASP A 25 -11.921 -8.794 -16.537 1.00 0.00 C ATOM 373 O ASP A 25 -11.066 -8.008 -16.943 1.00 0.00 O ATOM 374 CB ASP A 25 -12.815 -7.952 -14.289 1.00 0.00 C ATOM 375 CG ASP A 25 -13.795 -7.192 -15.178 1.00 0.00 C ATOM 376 OD1 ASP A 25 -14.909 -7.719 -15.387 1.00 0.00 O ATOM 377 OD2 ASP A 25 -13.403 -6.098 -15.641 1.00 0.00 O ATOM 0 H ASP A 25 -10.081 -8.498 -14.964 1.00 0.00 H new ATOM 0 HA ASP A 25 -12.645 -9.972 -14.889 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -13.358 -8.390 -13.451 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -12.094 -7.250 -13.870 1.00 0.00 H new ATOM 382 N LEU A 26 -12.755 -9.445 -17.355 1.00 0.00 N ATOM 383 CA LEU A 26 -12.673 -9.377 -18.809 1.00 0.00 C ATOM 384 C LEU A 26 -13.358 -8.119 -19.353 1.00 0.00 C ATOM 385 O LEU A 26 -14.217 -8.207 -20.229 1.00 0.00 O ATOM 386 CB LEU A 26 -13.268 -10.659 -19.416 1.00 0.00 C ATOM 387 CG LEU A 26 -12.632 -11.960 -18.893 1.00 0.00 C ATOM 388 CD1 LEU A 26 -13.318 -13.156 -19.564 1.00 0.00 C ATOM 389 CD2 LEU A 26 -11.124 -12.022 -19.170 1.00 0.00 C ATOM 0 H LEU A 26 -13.512 -10.039 -17.018 1.00 0.00 H new ATOM 0 HA LEU A 26 -11.625 -9.307 -19.101 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -14.338 -10.682 -19.210 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -13.153 -10.622 -20.499 1.00 0.00 H new ATOM 0 HG LEU A 26 -12.770 -11.988 -17.812 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -12.874 -14.082 -19.199 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -14.382 -13.146 -19.326 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -13.187 -13.092 -20.644 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -10.721 -12.958 -18.783 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -10.949 -11.969 -20.245 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -10.629 -11.184 -18.680 1.00 0.00 H new ATOM 401 N SER A 27 -12.984 -6.945 -18.830 1.00 0.00 N ATOM 402 CA SER A 27 -13.450 -5.651 -19.310 1.00 0.00 C ATOM 403 C SER A 27 -12.387 -4.586 -19.055 1.00 0.00 C ATOM 404 O SER A 27 -11.927 -3.932 -19.989 1.00 0.00 O ATOM 405 CB SER A 27 -14.805 -5.272 -18.695 1.00 0.00 C ATOM 406 OG SER A 27 -15.835 -6.097 -19.198 1.00 0.00 O ATOM 0 H SER A 27 -12.336 -6.873 -18.046 1.00 0.00 H new ATOM 0 HA SER A 27 -13.611 -5.719 -20.386 1.00 0.00 H new ATOM 0 HB2 SER A 27 -14.756 -5.366 -17.610 1.00 0.00 H new ATOM 0 HB3 SER A 27 -15.030 -4.228 -18.915 1.00 0.00 H new ATOM 0 HG SER A 27 -15.443 -6.831 -19.715 1.00 0.00 H new ATOM 412 N ASN A 28 -12.006 -4.409 -17.786 1.00 0.00 N ATOM 413 CA ASN A 28 -11.037 -3.399 -17.381 1.00 0.00 C ATOM 414 C ASN A 28 -9.637 -3.723 -17.924 1.00 0.00 C ATOM 415 O ASN A 28 -9.327 -4.895 -18.135 1.00 0.00 O ATOM 416 CB ASN A 28 -11.028 -3.286 -15.851 1.00 0.00 C ATOM 417 CG ASN A 28 -10.158 -4.354 -15.187 1.00 0.00 C ATOM 418 OD1 ASN A 28 -9.119 -4.040 -14.610 1.00 0.00 O ATOM 419 ND2 ASN A 28 -10.577 -5.615 -15.265 1.00 0.00 N ATOM 0 H ASN A 28 -12.365 -4.967 -17.012 1.00 0.00 H new ATOM 0 HA ASN A 28 -11.329 -2.438 -17.804 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -10.666 -2.298 -15.566 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -12.049 -3.371 -15.478 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -10.030 -6.362 -14.837 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -11.445 -5.835 -15.753 1.00 0.00 H new ATOM 426 N PRO A 29 -8.780 -2.711 -18.148 1.00 0.00 N ATOM 427 CA PRO A 29 -7.427 -2.920 -18.635 1.00 0.00 C ATOM 428 C PRO A 29 -6.542 -3.568 -17.563 1.00 0.00 C ATOM 429 O PRO A 29 -6.058 -4.680 -17.767 1.00 0.00 O ATOM 430 CB PRO A 29 -6.924 -1.539 -19.071 1.00 0.00 C ATOM 431 CG PRO A 29 -7.759 -0.554 -18.251 1.00 0.00 C ATOM 432 CD PRO A 29 -9.081 -1.292 -18.038 1.00 0.00 C ATOM 0 HA PRO A 29 -7.398 -3.616 -19.473 1.00 0.00 H new ATOM 0 HB2 PRO A 29 -5.859 -1.422 -18.869 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -7.064 -1.384 -20.141 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -7.278 -0.313 -17.303 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -7.906 0.386 -18.783 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -9.503 -1.059 -17.060 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -9.818 -0.992 -18.783 1.00 0.00 H new ATOM 440 N SER A 30 -6.325 -2.881 -16.434 1.00 0.00 N ATOM 441 CA SER A 30 -5.423 -3.325 -15.378 1.00 0.00 C ATOM 442 C SER A 30 -5.615 -2.470 -14.122 1.00 0.00 C ATOM 443 O SER A 30 -4.685 -1.807 -13.665 1.00 0.00 O ATOM 444 CB SER A 30 -3.968 -3.285 -15.879 1.00 0.00 C ATOM 445 OG SER A 30 -3.660 -2.024 -16.440 1.00 0.00 O ATOM 0 H SER A 30 -6.780 -1.991 -16.231 1.00 0.00 H new ATOM 0 HA SER A 30 -5.656 -4.356 -15.112 1.00 0.00 H new ATOM 0 HB2 SER A 30 -3.289 -3.495 -15.053 1.00 0.00 H new ATOM 0 HB3 SER A 30 -3.814 -4.066 -16.624 1.00 0.00 H new ATOM 0 HG SER A 30 -3.822 -1.322 -15.776 1.00 0.00 H new ATOM 451 N ARG A 31 -6.826 -2.492 -13.550 1.00 0.00 N ATOM 452 CA ARG A 31 -7.109 -1.811 -12.294 1.00 0.00 C ATOM 453 C ARG A 31 -6.303 -2.485 -11.187 1.00 0.00 C ATOM 454 O ARG A 31 -6.444 -3.688 -10.972 1.00 0.00 O ATOM 455 CB ARG A 31 -8.601 -1.890 -11.956 1.00 0.00 C ATOM 456 CG ARG A 31 -9.470 -1.088 -12.930 1.00 0.00 C ATOM 457 CD ARG A 31 -10.957 -1.284 -12.614 1.00 0.00 C ATOM 458 NE ARG A 31 -11.358 -2.690 -12.760 1.00 0.00 N ATOM 459 CZ ARG A 31 -12.614 -3.152 -12.659 1.00 0.00 C ATOM 460 NH1 ARG A 31 -13.624 -2.331 -12.340 1.00 0.00 N ATOM 461 NH2 ARG A 31 -12.859 -4.450 -12.884 1.00 0.00 N ATOM 0 H ARG A 31 -7.628 -2.981 -13.947 1.00 0.00 H new ATOM 0 HA ARG A 31 -6.834 -0.760 -12.385 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -8.917 -2.933 -11.967 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -8.760 -1.519 -10.943 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -9.216 -0.030 -12.866 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -9.265 -1.404 -13.953 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -11.161 -0.950 -11.597 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -11.556 -0.663 -13.279 1.00 0.00 H new ATOM 0 HE ARG A 31 -10.623 -3.370 -12.954 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -13.443 -1.342 -12.171 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -14.574 -2.696 -12.267 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -12.094 -5.078 -13.130 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -13.811 -4.810 -12.809 1.00 0.00 H new ATOM 475 N TYR A 32 -5.463 -1.709 -10.496 1.00 0.00 N ATOM 476 CA TYR A 32 -4.632 -2.195 -9.408 1.00 0.00 C ATOM 477 C TYR A 32 -5.314 -1.945 -8.068 1.00 0.00 C ATOM 478 O TYR A 32 -5.892 -0.882 -7.847 1.00 0.00 O ATOM 479 CB TYR A 32 -3.258 -1.530 -9.474 1.00 0.00 C ATOM 480 CG TYR A 32 -2.475 -1.912 -10.713 1.00 0.00 C ATOM 481 CD1 TYR A 32 -2.084 -3.250 -10.900 1.00 0.00 C ATOM 482 CD2 TYR A 32 -2.152 -0.948 -11.685 1.00 0.00 C ATOM 483 CE1 TYR A 32 -1.426 -3.635 -12.077 1.00 0.00 C ATOM 484 CE2 TYR A 32 -1.483 -1.331 -12.860 1.00 0.00 C ATOM 485 CZ TYR A 32 -1.150 -2.681 -13.071 1.00 0.00 C ATOM 486 OH TYR A 32 -0.565 -3.067 -14.241 1.00 0.00 O ATOM 0 H TYR A 32 -5.345 -0.714 -10.685 1.00 0.00 H new ATOM 0 HA TYR A 32 -4.493 -3.271 -9.508 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -3.383 -0.447 -9.449 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -2.684 -1.805 -8.589 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -2.291 -3.983 -10.135 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -2.418 0.087 -11.528 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -1.132 -4.664 -12.219 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -1.225 -0.589 -13.601 1.00 0.00 H new ATOM 0 HH TYR A 32 -0.444 -2.285 -14.820 1.00 0.00 H new ATOM 496 N LEU A 33 -5.233 -2.943 -7.183 1.00 0.00 N ATOM 497 CA LEU A 33 -5.758 -2.907 -5.827 1.00 0.00 C ATOM 498 C LEU A 33 -4.630 -3.373 -4.915 1.00 0.00 C ATOM 499 O LEU A 33 -4.266 -4.547 -4.937 1.00 0.00 O ATOM 500 CB LEU A 33 -7.008 -3.797 -5.737 1.00 0.00 C ATOM 501 CG LEU A 33 -7.810 -3.624 -4.432 1.00 0.00 C ATOM 502 CD1 LEU A 33 -9.185 -4.277 -4.605 1.00 0.00 C ATOM 503 CD2 LEU A 33 -7.124 -4.248 -3.207 1.00 0.00 C ATOM 0 H LEU A 33 -4.781 -3.830 -7.406 1.00 0.00 H new ATOM 0 HA LEU A 33 -6.074 -1.909 -5.525 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -7.659 -3.577 -6.583 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -6.706 -4.840 -5.830 1.00 0.00 H new ATOM 0 HG LEU A 33 -7.889 -2.553 -4.248 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -9.761 -4.160 -3.687 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -9.714 -3.798 -5.429 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -9.059 -5.338 -4.822 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -7.743 -4.090 -2.324 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -6.991 -5.318 -3.370 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -6.151 -3.780 -3.057 1.00 0.00 H new ATOM 515 N CYS A 34 -4.071 -2.449 -4.127 1.00 0.00 N ATOM 516 CA CYS A 34 -2.952 -2.720 -3.240 1.00 0.00 C ATOM 517 C CYS A 34 -3.431 -2.781 -1.796 1.00 0.00 C ATOM 518 O CYS A 34 -3.977 -1.805 -1.285 1.00 0.00 O ATOM 519 CB CYS A 34 -1.886 -1.637 -3.401 1.00 0.00 C ATOM 520 SG CYS A 34 -1.168 -1.546 -5.054 1.00 0.00 S ATOM 0 H CYS A 34 -4.392 -1.482 -4.092 1.00 0.00 H new ATOM 0 HA CYS A 34 -2.516 -3.684 -3.502 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -2.326 -0.671 -3.154 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -1.089 -1.818 -2.680 1.00 0.00 H new ATOM 525 N LYS A 35 -3.216 -3.926 -1.140 1.00 0.00 N ATOM 526 CA LYS A 35 -3.514 -4.093 0.272 1.00 0.00 C ATOM 527 C LYS A 35 -2.318 -3.525 1.033 1.00 0.00 C ATOM 528 O LYS A 35 -1.357 -4.238 1.326 1.00 0.00 O ATOM 529 CB LYS A 35 -3.798 -5.566 0.595 1.00 0.00 C ATOM 530 CG LYS A 35 -5.022 -6.055 -0.193 1.00 0.00 C ATOM 531 CD LYS A 35 -5.426 -7.471 0.232 1.00 0.00 C ATOM 532 CE LYS A 35 -6.454 -8.069 -0.736 1.00 0.00 C ATOM 533 NZ LYS A 35 -7.699 -7.283 -0.776 1.00 0.00 N ATOM 0 H LYS A 35 -2.829 -4.760 -1.581 1.00 0.00 H new ATOM 0 HA LYS A 35 -4.418 -3.561 0.568 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -2.929 -6.175 0.346 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -3.974 -5.684 1.664 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -5.857 -5.373 -0.033 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -4.800 -6.042 -1.260 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -4.543 -8.109 0.268 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -5.842 -7.446 1.239 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -6.024 -8.118 -1.736 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -6.681 -9.092 -0.437 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -8.396 -7.768 -1.376 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -8.079 -7.186 0.187 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -7.502 -6.340 -1.167 1.00 0.00 H new ATOM 547 N CYS A 36 -2.383 -2.217 1.312 1.00 0.00 N ATOM 548 CA CYS A 36 -1.302 -1.467 1.931 1.00 0.00 C ATOM 549 C CYS A 36 -1.224 -1.727 3.428 1.00 0.00 C ATOM 550 O CYS A 36 -2.210 -2.109 4.057 1.00 0.00 O ATOM 551 CB CYS A 36 -1.418 0.022 1.604 1.00 0.00 C ATOM 552 SG CYS A 36 -1.428 0.325 -0.180 1.00 0.00 S ATOM 0 H CYS A 36 -3.205 -1.648 1.108 1.00 0.00 H new ATOM 0 HA CYS A 36 -0.361 -1.819 1.509 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -2.332 0.420 2.044 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -0.585 0.559 2.058 1.00 0.00 H new ATOM 557 N GLN A 37 -0.029 -1.521 3.990 1.00 0.00 N ATOM 558 CA GLN A 37 0.233 -1.750 5.399 1.00 0.00 C ATOM 559 C GLN A 37 -0.424 -0.638 6.225 1.00 0.00 C ATOM 560 O GLN A 37 -0.680 0.443 5.692 1.00 0.00 O ATOM 561 CB GLN A 37 1.751 -1.801 5.628 1.00 0.00 C ATOM 562 CG GLN A 37 2.411 -2.977 4.893 1.00 0.00 C ATOM 563 CD GLN A 37 1.921 -4.340 5.383 1.00 0.00 C ATOM 564 OE1 GLN A 37 1.561 -4.498 6.548 1.00 0.00 O ATOM 565 NE2 GLN A 37 1.905 -5.334 4.493 1.00 0.00 N ATOM 0 H GLN A 37 0.783 -1.189 3.470 1.00 0.00 H new ATOM 0 HA GLN A 37 -0.192 -2.702 5.716 1.00 0.00 H new ATOM 0 HB2 GLN A 37 2.199 -0.867 5.290 1.00 0.00 H new ATOM 0 HB3 GLN A 37 1.953 -1.883 6.696 1.00 0.00 H new ATOM 0 HG2 GLN A 37 2.212 -2.888 3.825 1.00 0.00 H new ATOM 0 HG3 GLN A 37 3.492 -2.918 5.022 1.00 0.00 H new ATOM 0 HE21 GLN A 37 2.211 -5.166 3.535 1.00 0.00 H new ATOM 0 HE22 GLN A 37 1.587 -6.262 4.771 1.00 0.00 H new ATOM 574 N PRO A 38 -0.705 -0.877 7.517 1.00 0.00 N ATOM 575 CA PRO A 38 -1.229 0.136 8.418 1.00 0.00 C ATOM 576 C PRO A 38 -0.369 1.402 8.411 1.00 0.00 C ATOM 577 O PRO A 38 0.844 1.331 8.602 1.00 0.00 O ATOM 578 CB PRO A 38 -1.249 -0.512 9.806 1.00 0.00 C ATOM 579 CG PRO A 38 -1.398 -1.998 9.490 1.00 0.00 C ATOM 580 CD PRO A 38 -0.585 -2.152 8.205 1.00 0.00 C ATOM 0 HA PRO A 38 -2.224 0.456 8.110 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -0.333 -0.307 10.360 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -2.077 -0.143 10.412 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -1.008 -2.624 10.293 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -2.441 -2.278 9.345 1.00 0.00 H new ATOM 0 HD2 PRO A 38 0.457 -2.383 8.425 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -0.970 -2.967 7.592 1.00 0.00 H new ATOM 588 N GLY A 39 -1.006 2.555 8.184 1.00 0.00 N ATOM 589 CA GLY A 39 -0.358 3.851 8.253 1.00 0.00 C ATOM 590 C GLY A 39 0.326 4.265 6.954 1.00 0.00 C ATOM 591 O GLY A 39 1.453 4.755 6.999 1.00 0.00 O ATOM 0 H GLY A 39 -1.996 2.606 7.945 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -1.100 4.604 8.519 1.00 0.00 H new ATOM 0 HA3 GLY A 39 0.382 3.835 9.054 1.00 0.00 H new ATOM 595 N PHE A 40 -0.350 4.093 5.808 1.00 0.00 N ATOM 596 CA PHE A 40 0.143 4.556 4.515 1.00 0.00 C ATOM 597 C PHE A 40 -0.994 5.140 3.685 1.00 0.00 C ATOM 598 O PHE A 40 -2.147 4.735 3.825 1.00 0.00 O ATOM 599 CB PHE A 40 0.895 3.457 3.756 1.00 0.00 C ATOM 600 CG PHE A 40 2.252 3.179 4.363 1.00 0.00 C ATOM 601 CD1 PHE A 40 3.365 3.934 3.952 1.00 0.00 C ATOM 602 CD2 PHE A 40 2.398 2.209 5.370 1.00 0.00 C ATOM 603 CE1 PHE A 40 4.571 3.846 4.668 1.00 0.00 C ATOM 604 CE2 PHE A 40 3.612 2.100 6.068 1.00 0.00 C ATOM 605 CZ PHE A 40 4.693 2.934 5.731 1.00 0.00 C ATOM 0 H PHE A 40 -1.256 3.627 5.759 1.00 0.00 H new ATOM 0 HA PHE A 40 0.866 5.350 4.702 1.00 0.00 H new ATOM 0 HB2 PHE A 40 0.302 2.543 3.759 1.00 0.00 H new ATOM 0 HB3 PHE A 40 1.017 3.754 2.714 1.00 0.00 H new ATOM 0 HD1 PHE A 40 3.293 4.579 3.089 1.00 0.00 H new ATOM 0 HD2 PHE A 40 1.577 1.548 5.607 1.00 0.00 H new ATOM 0 HE1 PHE A 40 5.404 4.479 4.402 1.00 0.00 H new ATOM 0 HE2 PHE A 40 3.715 1.376 6.863 1.00 0.00 H new ATOM 0 HZ PHE A 40 5.616 2.874 6.288 1.00 0.00 H new ATOM 615 N THR A 41 -0.646 6.107 2.827 1.00 0.00 N ATOM 616 CA THR A 41 -1.568 6.836 1.975 1.00 0.00 C ATOM 617 C THR A 41 -0.889 7.183 0.648 1.00 0.00 C ATOM 618 O THR A 41 0.341 7.178 0.535 1.00 0.00 O ATOM 619 CB THR A 41 -2.113 8.070 2.716 1.00 0.00 C ATOM 620 OG1 THR A 41 -3.243 8.587 2.043 1.00 0.00 O ATOM 621 CG2 THR A 41 -1.075 9.183 2.882 1.00 0.00 C ATOM 0 H THR A 41 0.322 6.407 2.710 1.00 0.00 H new ATOM 0 HA THR A 41 -2.428 6.211 1.736 1.00 0.00 H new ATOM 0 HB THR A 41 -2.386 7.728 3.714 1.00 0.00 H new ATOM 0 HG1 THR A 41 -3.581 9.370 2.525 1.00 0.00 H new ATOM 0 HG21 THR A 41 -1.524 10.023 3.412 1.00 0.00 H new ATOM 0 HG22 THR A 41 -0.226 8.806 3.452 1.00 0.00 H new ATOM 0 HG23 THR A 41 -0.735 9.513 1.900 1.00 0.00 H new ATOM 629 N GLY A 42 -1.729 7.480 -0.348 1.00 0.00 N ATOM 630 CA GLY A 42 -1.346 7.732 -1.726 1.00 0.00 C ATOM 631 C GLY A 42 -1.711 6.505 -2.559 1.00 0.00 C ATOM 632 O GLY A 42 -1.851 5.409 -2.018 1.00 0.00 O ATOM 0 H GLY A 42 -2.736 7.553 -0.202 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -1.859 8.615 -2.107 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -0.276 7.931 -1.792 1.00 0.00 H new ATOM 636 N ALA A 43 -1.862 6.686 -3.876 1.00 0.00 N ATOM 637 CA ALA A 43 -2.202 5.609 -4.800 1.00 0.00 C ATOM 638 C ALA A 43 -1.209 4.448 -4.689 1.00 0.00 C ATOM 639 O ALA A 43 -1.603 3.285 -4.728 1.00 0.00 O ATOM 640 CB ALA A 43 -2.238 6.155 -6.230 1.00 0.00 C ATOM 0 H ALA A 43 -1.750 7.593 -4.330 1.00 0.00 H new ATOM 0 HA ALA A 43 -3.187 5.222 -4.538 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -2.492 5.351 -6.920 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -2.988 6.943 -6.300 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -1.260 6.560 -6.489 1.00 0.00 H new ATOM 646 N ARG A 44 0.077 4.785 -4.542 1.00 0.00 N ATOM 647 CA ARG A 44 1.175 3.839 -4.424 1.00 0.00 C ATOM 648 C ARG A 44 1.532 3.535 -2.959 1.00 0.00 C ATOM 649 O ARG A 44 2.457 2.761 -2.716 1.00 0.00 O ATOM 650 CB ARG A 44 2.380 4.404 -5.185 1.00 0.00 C ATOM 651 CG ARG A 44 2.046 4.688 -6.658 1.00 0.00 C ATOM 652 CD ARG A 44 3.308 5.014 -7.462 1.00 0.00 C ATOM 653 NE ARG A 44 4.237 3.877 -7.494 1.00 0.00 N ATOM 654 CZ ARG A 44 5.419 3.874 -8.130 1.00 0.00 C ATOM 655 NH1 ARG A 44 5.840 4.958 -8.798 1.00 0.00 N ATOM 656 NH2 ARG A 44 6.188 2.779 -8.098 1.00 0.00 N ATOM 0 H ARG A 44 0.385 5.757 -4.501 1.00 0.00 H new ATOM 0 HA ARG A 44 0.870 2.887 -4.858 1.00 0.00 H new ATOM 0 HB2 ARG A 44 2.714 5.324 -4.705 1.00 0.00 H new ATOM 0 HB3 ARG A 44 3.208 3.697 -5.130 1.00 0.00 H new ATOM 0 HG2 ARG A 44 1.548 3.822 -7.094 1.00 0.00 H new ATOM 0 HG3 ARG A 44 1.347 5.522 -6.720 1.00 0.00 H new ATOM 0 HD2 ARG A 44 3.031 5.287 -8.480 1.00 0.00 H new ATOM 0 HD3 ARG A 44 3.806 5.879 -7.024 1.00 0.00 H new ATOM 0 HE ARG A 44 3.964 3.029 -6.997 1.00 0.00 H new ATOM 0 HH11 ARG A 44 5.260 5.797 -8.827 1.00 0.00 H new ATOM 0 HH12 ARG A 44 6.740 4.944 -9.277 1.00 0.00 H new ATOM 0 HH21 ARG A 44 5.875 1.951 -7.592 1.00 0.00 H new ATOM 0 HH22 ARG A 44 7.087 2.773 -8.580 1.00 0.00 H new ATOM 670 N CYS A 45 0.821 4.129 -1.984 1.00 0.00 N ATOM 671 CA CYS A 45 1.067 3.953 -0.552 1.00 0.00 C ATOM 672 C CYS A 45 2.522 4.273 -0.206 1.00 0.00 C ATOM 673 O CYS A 45 3.207 3.491 0.449 1.00 0.00 O ATOM 674 CB CYS A 45 0.607 2.564 -0.107 1.00 0.00 C ATOM 675 SG CYS A 45 -1.176 2.341 -0.333 1.00 0.00 S ATOM 0 H CYS A 45 0.043 4.758 -2.180 1.00 0.00 H new ATOM 0 HA CYS A 45 0.472 4.667 0.017 1.00 0.00 H new ATOM 0 HB2 CYS A 45 1.143 1.804 -0.676 1.00 0.00 H new ATOM 0 HB3 CYS A 45 0.862 2.416 0.942 1.00 0.00 H new ATOM 680 N THR A 46 2.974 5.443 -0.667 1.00 0.00 N ATOM 681 CA THR A 46 4.330 5.950 -0.541 1.00 0.00 C ATOM 682 C THR A 46 4.471 6.781 0.731 1.00 0.00 C ATOM 683 O THR A 46 5.502 6.711 1.398 1.00 0.00 O ATOM 684 CB THR A 46 4.646 6.823 -1.766 1.00 0.00 C ATOM 685 OG1 THR A 46 3.540 7.653 -2.066 1.00 0.00 O ATOM 686 CG2 THR A 46 4.976 5.959 -2.985 1.00 0.00 C ATOM 0 H THR A 46 2.364 6.092 -1.164 1.00 0.00 H new ATOM 0 HA THR A 46 5.026 5.113 -0.486 1.00 0.00 H new ATOM 0 HB THR A 46 5.514 7.437 -1.528 1.00 0.00 H new ATOM 0 HG1 THR A 46 2.952 7.197 -2.704 1.00 0.00 H new ATOM 0 HG21 THR A 46 5.196 6.602 -3.838 1.00 0.00 H new ATOM 0 HG22 THR A 46 5.844 5.337 -2.766 1.00 0.00 H new ATOM 0 HG23 THR A 46 4.124 5.322 -3.221 1.00 0.00 H new ATOM 694 N GLU A 47 3.436 7.563 1.058 1.00 0.00 N ATOM 695 CA GLU A 47 3.463 8.495 2.169 1.00 0.00 C ATOM 696 C GLU A 47 2.988 7.789 3.432 1.00 0.00 C ATOM 697 O GLU A 47 1.910 7.203 3.442 1.00 0.00 O ATOM 698 CB GLU A 47 2.572 9.689 1.803 1.00 0.00 C ATOM 699 CG GLU A 47 2.431 10.712 2.931 1.00 0.00 C ATOM 700 CD GLU A 47 3.771 11.334 3.313 1.00 0.00 C ATOM 701 OE1 GLU A 47 4.163 12.302 2.626 1.00 0.00 O ATOM 702 OE2 GLU A 47 4.384 10.831 4.279 1.00 0.00 O ATOM 0 H GLU A 47 2.552 7.560 0.548 1.00 0.00 H new ATOM 0 HA GLU A 47 4.472 8.858 2.363 1.00 0.00 H new ATOM 0 HB2 GLU A 47 2.984 10.184 0.924 1.00 0.00 H new ATOM 0 HB3 GLU A 47 1.582 9.323 1.529 1.00 0.00 H new ATOM 0 HG2 GLU A 47 1.742 11.498 2.623 1.00 0.00 H new ATOM 0 HG3 GLU A 47 1.994 10.229 3.805 1.00 0.00 H new ATOM 709 N ASN A 48 3.799 7.853 4.493 1.00 0.00 N ATOM 710 CA ASN A 48 3.474 7.289 5.792 1.00 0.00 C ATOM 711 C ASN A 48 2.561 8.248 6.558 1.00 0.00 C ATOM 712 O ASN A 48 2.762 9.461 6.520 1.00 0.00 O ATOM 713 CB ASN A 48 4.771 7.025 6.568 1.00 0.00 C ATOM 714 CG ASN A 48 4.502 6.365 7.919 1.00 0.00 C ATOM 715 OD1 ASN A 48 4.215 7.174 8.941 1.00 0.00 O flip ATOM 716 ND2 ASN A 48 4.558 5.145 8.042 1.00 0.00 N flip ATOM 0 H ASN A 48 4.712 8.307 4.465 1.00 0.00 H new ATOM 0 HA ASN A 48 2.945 6.344 5.666 1.00 0.00 H new ATOM 0 HB2 ASN A 48 5.425 6.385 5.975 1.00 0.00 H new ATOM 0 HB3 ASN A 48 5.300 7.966 6.722 1.00 0.00 H new ATOM 0 HD21 ASN A 48 4.781 4.561 7.236 1.00 0.00 H new ATOM 0 HD22 ASN A 48 4.382 4.715 8.950 1.00 0.00 H new ATOM 723 N VAL A 49 1.571 7.693 7.264 1.00 0.00 N ATOM 724 CA VAL A 49 0.655 8.409 8.145 1.00 0.00 C ATOM 725 C VAL A 49 0.436 7.560 9.406 1.00 0.00 C ATOM 726 O VAL A 49 0.768 6.378 9.390 1.00 0.00 O ATOM 727 CB VAL A 49 -0.671 8.704 7.414 1.00 0.00 C ATOM 728 CG1 VAL A 49 -0.504 9.860 6.422 1.00 0.00 C ATOM 729 CG2 VAL A 49 -1.243 7.481 6.687 1.00 0.00 C ATOM 0 H VAL A 49 1.382 6.691 7.233 1.00 0.00 H new ATOM 0 HA VAL A 49 1.077 9.371 8.435 1.00 0.00 H new ATOM 0 HB VAL A 49 -1.384 8.985 8.189 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -1.453 10.048 5.920 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -0.193 10.757 6.958 1.00 0.00 H new ATOM 0 HG13 VAL A 49 0.253 9.598 5.682 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -2.175 7.754 6.193 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -0.527 7.132 5.943 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -1.434 6.686 7.408 1.00 0.00 H new