USER MOD reduce.3.24.130724 H: found=0, std=0, add=222, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 222 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 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 142:sc= -0.163 (180deg=-1.11) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 35:sc= 0.96 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= -0.0086 X(o=-0.0086,f=-0.0086) USER MOD Single : A 23 SER OG : rot -164:sc= 1.87 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 11.434 3.996 6.314 1.00 0.00 N ATOM 2 CA GLY A 1 10.328 3.020 6.084 1.00 0.00 C ATOM 3 C GLY A 1 9.029 3.774 5.783 1.00 0.00 C ATOM 4 O GLY A 1 8.223 4.012 6.663 1.00 0.00 O ATOM 0 H1 GLY A 1 12.314 3.481 6.518 1.00 0.00 H new ATOM 0 H2 GLY A 1 11.564 4.580 5.464 1.00 0.00 H new ATOM 0 H3 GLY A 1 11.195 4.607 7.121 1.00 0.00 H new ATOM 0 HA2 GLY A 1 10.578 2.361 5.253 1.00 0.00 H new ATOM 0 HA3 GLY A 1 10.198 2.389 6.963 1.00 0.00 H new ATOM 10 N CYS A 2 8.822 4.148 4.545 1.00 0.00 N ATOM 11 CA CYS A 2 7.576 4.887 4.175 1.00 0.00 C ATOM 12 C CYS A 2 7.132 4.496 2.760 1.00 0.00 C ATOM 13 O CYS A 2 7.943 4.356 1.863 1.00 0.00 O ATOM 14 CB CYS A 2 7.962 6.367 4.237 1.00 0.00 C ATOM 15 SG CYS A 2 6.577 7.388 3.677 1.00 0.00 S ATOM 0 H CYS A 2 9.464 3.973 3.772 1.00 0.00 H new ATOM 0 HA CYS A 2 6.743 4.659 4.839 1.00 0.00 H new ATOM 0 HB2 CYS A 2 8.236 6.638 5.257 1.00 0.00 H new ATOM 0 HB3 CYS A 2 8.836 6.550 3.612 1.00 0.00 H new ATOM 20 N GLY A 3 5.850 4.320 2.559 1.00 0.00 N ATOM 21 CA GLY A 3 5.340 3.935 1.209 1.00 0.00 C ATOM 22 C GLY A 3 4.739 5.161 0.517 1.00 0.00 C ATOM 23 O GLY A 3 5.439 6.098 0.181 1.00 0.00 O ATOM 0 H GLY A 3 5.132 4.427 3.276 1.00 0.00 H new ATOM 0 HA2 GLY A 3 6.151 3.526 0.606 1.00 0.00 H new ATOM 0 HA3 GLY A 3 4.587 3.153 1.303 1.00 0.00 H new ATOM 27 N GLY A 4 3.446 5.159 0.300 1.00 0.00 N ATOM 28 CA GLY A 4 2.791 6.321 -0.374 1.00 0.00 C ATOM 29 C GLY A 4 1.660 5.826 -1.280 1.00 0.00 C ATOM 30 O GLY A 4 0.910 4.939 -0.920 1.00 0.00 O ATOM 0 H GLY A 4 2.816 4.401 0.562 1.00 0.00 H new ATOM 0 HA2 GLY A 4 2.396 7.010 0.372 1.00 0.00 H new ATOM 0 HA3 GLY A 4 3.525 6.873 -0.961 1.00 0.00 H new ATOM 34 N LEU A 5 1.536 6.394 -2.455 1.00 0.00 N ATOM 35 CA LEU A 5 0.455 5.961 -3.398 1.00 0.00 C ATOM 36 C LEU A 5 1.020 5.012 -4.468 1.00 0.00 C ATOM 37 O LEU A 5 0.279 4.326 -5.149 1.00 0.00 O ATOM 38 CB LEU A 5 -0.056 7.262 -4.034 1.00 0.00 C ATOM 39 CG LEU A 5 -1.586 7.227 -4.179 1.00 0.00 C ATOM 40 CD1 LEU A 5 -1.980 6.221 -5.264 1.00 0.00 C ATOM 41 CD2 LEU A 5 -2.234 6.822 -2.847 1.00 0.00 C ATOM 0 H LEU A 5 2.138 7.140 -2.803 1.00 0.00 H new ATOM 0 HA LEU A 5 -0.341 5.415 -2.892 1.00 0.00 H new ATOM 0 HB2 LEU A 5 0.237 8.113 -3.420 1.00 0.00 H new ATOM 0 HB3 LEU A 5 0.405 7.401 -5.012 1.00 0.00 H new ATOM 0 HG LEU A 5 -1.936 8.221 -4.459 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -3.065 6.199 -5.363 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -1.534 6.517 -6.214 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -1.621 5.229 -4.988 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -3.318 6.800 -2.961 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -1.880 5.833 -2.556 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -1.965 7.545 -2.077 1.00 0.00 H new ATOM 53 N MET A 6 2.323 4.960 -4.616 1.00 0.00 N ATOM 54 CA MET A 6 2.936 4.050 -5.631 1.00 0.00 C ATOM 55 C MET A 6 4.331 3.609 -5.160 1.00 0.00 C ATOM 56 O MET A 6 5.282 3.590 -5.920 1.00 0.00 O ATOM 57 CB MET A 6 3.021 4.887 -6.912 1.00 0.00 C ATOM 58 CG MET A 6 2.353 4.134 -8.065 1.00 0.00 C ATOM 59 SD MET A 6 1.583 5.323 -9.191 1.00 0.00 S ATOM 60 CE MET A 6 1.074 4.137 -10.458 1.00 0.00 C ATOM 0 H MET A 6 2.989 5.511 -4.075 1.00 0.00 H new ATOM 0 HA MET A 6 2.356 3.140 -5.788 1.00 0.00 H new ATOM 0 HB2 MET A 6 2.532 5.850 -6.762 1.00 0.00 H new ATOM 0 HB3 MET A 6 4.063 5.093 -7.155 1.00 0.00 H new ATOM 0 HG2 MET A 6 3.091 3.535 -8.599 1.00 0.00 H new ATOM 0 HG3 MET A 6 1.603 3.444 -7.678 1.00 0.00 H new ATOM 0 HE1 MET A 6 0.567 4.664 -11.267 1.00 0.00 H new ATOM 0 HE2 MET A 6 1.953 3.626 -10.852 1.00 0.00 H new ATOM 0 HE3 MET A 6 0.395 3.406 -10.020 1.00 0.00 H new ATOM 70 N ALA A 7 4.454 3.255 -3.902 1.00 0.00 N ATOM 71 CA ALA A 7 5.777 2.814 -3.359 1.00 0.00 C ATOM 72 C ALA A 7 5.955 1.302 -3.535 1.00 0.00 C ATOM 73 O ALA A 7 5.280 0.675 -4.323 1.00 0.00 O ATOM 74 CB ALA A 7 5.729 3.183 -1.874 1.00 0.00 C ATOM 0 H ALA A 7 3.690 3.253 -3.226 1.00 0.00 H new ATOM 0 HA ALA A 7 6.614 3.286 -3.874 1.00 0.00 H new ATOM 0 HB1 ALA A 7 6.665 2.893 -1.397 1.00 0.00 H new ATOM 0 HB2 ALA A 7 5.587 4.259 -1.771 1.00 0.00 H new ATOM 0 HB3 ALA A 7 4.901 2.660 -1.396 1.00 0.00 H new ATOM 80 N GLY A 8 6.868 0.718 -2.807 1.00 0.00 N ATOM 81 CA GLY A 8 7.097 -0.753 -2.920 1.00 0.00 C ATOM 82 C GLY A 8 6.656 -1.431 -1.621 1.00 0.00 C ATOM 83 O GLY A 8 7.368 -1.415 -0.634 1.00 0.00 O ATOM 0 H GLY A 8 7.468 1.198 -2.136 1.00 0.00 H new ATOM 0 HA2 GLY A 8 6.537 -1.157 -3.764 1.00 0.00 H new ATOM 0 HA3 GLY A 8 8.151 -0.956 -3.111 1.00 0.00 H new ATOM 87 N CYS A 9 5.485 -2.018 -1.611 1.00 0.00 N ATOM 88 CA CYS A 9 4.993 -2.690 -0.368 1.00 0.00 C ATOM 89 C CYS A 9 5.004 -4.220 -0.529 1.00 0.00 C ATOM 90 O CYS A 9 4.104 -4.907 -0.081 1.00 0.00 O ATOM 91 CB CYS A 9 3.566 -2.165 -0.167 1.00 0.00 C ATOM 92 SG CYS A 9 2.463 -2.855 -1.428 1.00 0.00 S ATOM 0 H CYS A 9 4.849 -2.061 -2.408 1.00 0.00 H new ATOM 0 HA CYS A 9 5.628 -2.473 0.491 1.00 0.00 H new ATOM 0 HB2 CYS A 9 3.208 -2.434 0.827 1.00 0.00 H new ATOM 0 HB3 CYS A 9 3.560 -1.077 -0.224 1.00 0.00 H new ATOM 97 N ASP A 10 6.024 -4.762 -1.153 1.00 0.00 N ATOM 98 CA ASP A 10 6.095 -6.249 -1.329 1.00 0.00 C ATOM 99 C ASP A 10 6.279 -6.936 0.032 1.00 0.00 C ATOM 100 O ASP A 10 6.641 -6.308 1.010 1.00 0.00 O ATOM 101 CB ASP A 10 7.314 -6.498 -2.225 1.00 0.00 C ATOM 102 CG ASP A 10 7.335 -7.965 -2.667 1.00 0.00 C ATOM 103 OD1 ASP A 10 6.618 -8.297 -3.596 1.00 0.00 O ATOM 104 OD2 ASP A 10 8.066 -8.733 -2.064 1.00 0.00 O ATOM 0 H ASP A 10 6.808 -4.241 -1.547 1.00 0.00 H new ATOM 0 HA ASP A 10 5.183 -6.651 -1.770 1.00 0.00 H new ATOM 0 HB2 ASP A 10 7.276 -5.845 -3.097 1.00 0.00 H new ATOM 0 HB3 ASP A 10 8.230 -6.257 -1.686 1.00 0.00 H new ATOM 109 N GLY A 11 6.028 -8.220 0.098 1.00 0.00 N ATOM 110 CA GLY A 11 6.181 -8.954 1.392 1.00 0.00 C ATOM 111 C GLY A 11 4.820 -9.481 1.864 1.00 0.00 C ATOM 112 O GLY A 11 4.751 -10.299 2.762 1.00 0.00 O ATOM 0 H GLY A 11 5.723 -8.792 -0.689 1.00 0.00 H new ATOM 0 HA2 GLY A 11 6.878 -9.783 1.268 1.00 0.00 H new ATOM 0 HA3 GLY A 11 6.605 -8.292 2.147 1.00 0.00 H new ATOM 116 N LYS A 12 3.737 -9.013 1.273 1.00 0.00 N ATOM 117 CA LYS A 12 2.368 -9.472 1.687 1.00 0.00 C ATOM 118 C LYS A 12 2.131 -9.188 3.178 1.00 0.00 C ATOM 119 O LYS A 12 1.269 -9.783 3.798 1.00 0.00 O ATOM 120 CB LYS A 12 2.336 -10.984 1.418 1.00 0.00 C ATOM 121 CG LYS A 12 2.641 -11.260 -0.058 1.00 0.00 C ATOM 122 CD LYS A 12 2.813 -12.769 -0.272 1.00 0.00 C ATOM 123 CE LYS A 12 4.305 -13.124 -0.312 1.00 0.00 C ATOM 124 NZ LYS A 12 4.715 -13.283 1.113 1.00 0.00 N ATOM 0 H LYS A 12 3.746 -8.328 0.517 1.00 0.00 H new ATOM 0 HA LYS A 12 1.587 -8.948 1.136 1.00 0.00 H new ATOM 0 HB2 LYS A 12 3.066 -11.490 2.050 1.00 0.00 H new ATOM 0 HB3 LYS A 12 1.357 -11.387 1.677 1.00 0.00 H new ATOM 0 HG2 LYS A 12 1.832 -10.883 -0.684 1.00 0.00 H new ATOM 0 HG3 LYS A 12 3.547 -10.734 -0.357 1.00 0.00 H new ATOM 0 HD2 LYS A 12 2.321 -13.317 0.531 1.00 0.00 H new ATOM 0 HD3 LYS A 12 2.334 -13.070 -1.203 1.00 0.00 H new ATOM 0 HE2 LYS A 12 4.475 -14.042 -0.874 1.00 0.00 H new ATOM 0 HE3 LYS A 12 4.882 -12.339 -0.801 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 5.391 -14.069 1.194 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 5.163 -12.405 1.445 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 3.877 -13.486 1.695 1.00 0.00 H new ATOM 138 N SER A 13 2.892 -8.286 3.756 1.00 0.00 N ATOM 139 CA SER A 13 2.718 -7.965 5.208 1.00 0.00 C ATOM 140 C SER A 13 3.591 -6.759 5.598 1.00 0.00 C ATOM 141 O SER A 13 4.143 -6.710 6.681 1.00 0.00 O ATOM 142 CB SER A 13 3.181 -9.225 5.947 1.00 0.00 C ATOM 143 OG SER A 13 2.533 -9.295 7.210 1.00 0.00 O ATOM 0 H SER A 13 3.626 -7.759 3.283 1.00 0.00 H new ATOM 0 HA SER A 13 1.689 -7.701 5.452 1.00 0.00 H new ATOM 0 HB2 SER A 13 2.949 -10.112 5.357 1.00 0.00 H new ATOM 0 HB3 SER A 13 4.263 -9.205 6.081 1.00 0.00 H new ATOM 0 HG SER A 13 2.826 -10.101 7.684 1.00 0.00 H new ATOM 149 N THR A 14 3.720 -5.788 4.723 1.00 0.00 N ATOM 150 CA THR A 14 4.559 -4.590 5.043 1.00 0.00 C ATOM 151 C THR A 14 3.679 -3.411 5.488 1.00 0.00 C ATOM 152 O THR A 14 2.465 -3.486 5.465 1.00 0.00 O ATOM 153 CB THR A 14 5.291 -4.250 3.736 1.00 0.00 C ATOM 154 OG1 THR A 14 6.348 -3.340 4.012 1.00 0.00 O ATOM 155 CG2 THR A 14 4.322 -3.611 2.735 1.00 0.00 C ATOM 0 H THR A 14 3.281 -5.774 3.803 1.00 0.00 H new ATOM 0 HA THR A 14 5.252 -4.789 5.861 1.00 0.00 H new ATOM 0 HB THR A 14 5.692 -5.168 3.306 1.00 0.00 H new ATOM 0 HG1 THR A 14 6.818 -3.123 3.180 1.00 0.00 H new ATOM 0 HG21 THR A 14 4.854 -3.375 1.813 1.00 0.00 H new ATOM 0 HG22 THR A 14 3.512 -4.307 2.518 1.00 0.00 H new ATOM 0 HG23 THR A 14 3.910 -2.696 3.161 1.00 0.00 H new ATOM 163 N PHE A 15 4.291 -2.320 5.876 1.00 0.00 N ATOM 164 CA PHE A 15 3.508 -1.124 6.306 1.00 0.00 C ATOM 165 C PHE A 15 4.008 0.121 5.564 1.00 0.00 C ATOM 166 O PHE A 15 5.197 0.327 5.409 1.00 0.00 O ATOM 167 CB PHE A 15 3.756 -0.990 7.810 1.00 0.00 C ATOM 168 CG PHE A 15 2.809 0.036 8.389 1.00 0.00 C ATOM 169 CD1 PHE A 15 1.448 -0.265 8.527 1.00 0.00 C ATOM 170 CD2 PHE A 15 3.290 1.292 8.785 1.00 0.00 C ATOM 171 CE1 PHE A 15 0.570 0.686 9.062 1.00 0.00 C ATOM 172 CE2 PHE A 15 2.412 2.242 9.319 1.00 0.00 C ATOM 173 CZ PHE A 15 1.052 1.940 9.457 1.00 0.00 C ATOM 0 H PHE A 15 5.304 -2.207 5.913 1.00 0.00 H new ATOM 0 HA PHE A 15 2.446 -1.227 6.085 1.00 0.00 H new ATOM 0 HB2 PHE A 15 3.610 -1.952 8.300 1.00 0.00 H new ATOM 0 HB3 PHE A 15 4.788 -0.692 7.994 1.00 0.00 H new ATOM 0 HD1 PHE A 15 1.075 -1.231 8.221 1.00 0.00 H new ATOM 0 HD2 PHE A 15 4.339 1.527 8.678 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -0.479 0.452 9.170 1.00 0.00 H new ATOM 0 HE2 PHE A 15 2.784 3.209 9.625 1.00 0.00 H new ATOM 0 HZ PHE A 15 0.375 2.674 9.868 1.00 0.00 H new ATOM 183 N CYS A 16 3.104 0.950 5.105 1.00 0.00 N ATOM 184 CA CYS A 16 3.513 2.188 4.369 1.00 0.00 C ATOM 185 C CYS A 16 3.912 3.289 5.369 1.00 0.00 C ATOM 186 O CYS A 16 4.483 3.011 6.408 1.00 0.00 O ATOM 187 CB CYS A 16 2.274 2.595 3.559 1.00 0.00 C ATOM 188 SG CYS A 16 1.588 1.148 2.708 1.00 0.00 S ATOM 0 H CYS A 16 2.097 0.823 5.208 1.00 0.00 H new ATOM 0 HA CYS A 16 4.377 2.027 3.724 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.523 3.028 4.220 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.540 3.362 2.832 1.00 0.00 H new ATOM 193 N CYS A 17 3.621 4.534 5.069 1.00 0.00 N ATOM 194 CA CYS A 17 3.986 5.641 6.008 1.00 0.00 C ATOM 195 C CYS A 17 2.943 5.749 7.123 1.00 0.00 C ATOM 196 O CYS A 17 3.202 5.411 8.262 1.00 0.00 O ATOM 197 CB CYS A 17 3.988 6.912 5.152 1.00 0.00 C ATOM 198 SG CYS A 17 5.554 7.788 5.370 1.00 0.00 S ATOM 0 H CYS A 17 3.147 4.830 4.215 1.00 0.00 H new ATOM 0 HA CYS A 17 4.951 5.473 6.486 1.00 0.00 H new ATOM 0 HB2 CYS A 17 3.846 6.656 4.102 1.00 0.00 H new ATOM 0 HB3 CYS A 17 3.157 7.556 5.438 1.00 0.00 H new ATOM 203 N SER A 18 1.768 6.220 6.795 1.00 0.00 N ATOM 204 CA SER A 18 0.687 6.362 7.816 1.00 0.00 C ATOM 205 C SER A 18 -0.660 6.632 7.125 1.00 0.00 C ATOM 206 O SER A 18 -0.867 7.673 6.531 1.00 0.00 O ATOM 207 CB SER A 18 1.109 7.556 8.679 1.00 0.00 C ATOM 208 OG SER A 18 1.218 8.717 7.864 1.00 0.00 O ATOM 0 H SER A 18 1.509 6.515 5.854 1.00 0.00 H new ATOM 0 HA SER A 18 0.558 5.460 8.414 1.00 0.00 H new ATOM 0 HB2 SER A 18 0.378 7.722 9.471 1.00 0.00 H new ATOM 0 HB3 SER A 18 2.063 7.348 9.164 1.00 0.00 H new ATOM 0 HG SER A 18 0.531 8.692 7.166 1.00 0.00 H new ATOM 214 N GLY A 19 -1.573 5.696 7.194 1.00 0.00 N ATOM 215 CA GLY A 19 -2.904 5.890 6.539 1.00 0.00 C ATOM 216 C GLY A 19 -2.861 5.360 5.098 1.00 0.00 C ATOM 217 O GLY A 19 -3.666 5.739 4.268 1.00 0.00 O ATOM 0 H GLY A 19 -1.455 4.805 7.676 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -3.676 5.369 7.104 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -3.168 6.948 6.539 1.00 0.00 H new ATOM 221 N TYR A 20 -1.930 4.483 4.798 1.00 0.00 N ATOM 222 CA TYR A 20 -1.830 3.919 3.419 1.00 0.00 C ATOM 223 C TYR A 20 -1.732 2.388 3.496 1.00 0.00 C ATOM 224 O TYR A 20 -1.035 1.848 4.336 1.00 0.00 O ATOM 225 CB TYR A 20 -0.536 4.505 2.838 1.00 0.00 C ATOM 226 CG TYR A 20 -0.781 5.906 2.318 1.00 0.00 C ATOM 227 CD1 TYR A 20 -0.654 7.003 3.179 1.00 0.00 C ATOM 228 CD2 TYR A 20 -1.122 6.108 0.974 1.00 0.00 C ATOM 229 CE1 TYR A 20 -0.869 8.301 2.696 1.00 0.00 C ATOM 230 CE2 TYR A 20 -1.338 7.405 0.494 1.00 0.00 C ATOM 231 CZ TYR A 20 -1.210 8.500 1.355 1.00 0.00 C ATOM 232 OH TYR A 20 -1.420 9.779 0.880 1.00 0.00 O ATOM 0 H TYR A 20 -1.233 4.134 5.456 1.00 0.00 H new ATOM 0 HA TYR A 20 -2.697 4.164 2.805 1.00 0.00 H new ATOM 0 HB2 TYR A 20 0.239 4.525 3.604 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -0.171 3.869 2.032 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -0.390 6.849 4.215 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -1.218 5.263 0.308 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -0.771 9.147 3.360 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -1.604 7.560 -0.541 1.00 0.00 H new ATOM 0 HH TYR A 20 -1.648 9.741 -0.072 1.00 0.00 H new ATOM 242 N ASN A 21 -2.424 1.686 2.634 1.00 0.00 N ATOM 243 CA ASN A 21 -2.369 0.191 2.664 1.00 0.00 C ATOM 244 C ASN A 21 -1.590 -0.338 1.455 1.00 0.00 C ATOM 245 O ASN A 21 -1.185 0.414 0.598 1.00 0.00 O ATOM 246 CB ASN A 21 -3.833 -0.259 2.604 1.00 0.00 C ATOM 247 CG ASN A 21 -3.990 -1.626 3.275 1.00 0.00 C ATOM 248 OD1 ASN A 21 -3.900 -1.738 4.483 1.00 0.00 O ATOM 249 ND2 ASN A 21 -4.222 -2.681 2.539 1.00 0.00 N ATOM 0 H ASN A 21 -3.024 2.083 1.911 1.00 0.00 H new ATOM 0 HA ASN A 21 -1.863 -0.186 3.552 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -4.468 0.474 3.101 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -4.163 -0.314 1.566 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -4.327 -3.596 2.978 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -4.298 -2.589 1.526 1.00 0.00 H new ATOM 256 N CYS A 22 -1.377 -1.629 1.380 1.00 0.00 N ATOM 257 CA CYS A 22 -0.622 -2.204 0.225 1.00 0.00 C ATOM 258 C CYS A 22 -1.547 -3.077 -0.632 1.00 0.00 C ATOM 259 O CYS A 22 -2.352 -3.832 -0.118 1.00 0.00 O ATOM 260 CB CYS A 22 0.488 -3.048 0.857 1.00 0.00 C ATOM 261 SG CYS A 22 1.248 -4.102 -0.404 1.00 0.00 S ATOM 0 H CYS A 22 -1.694 -2.310 2.070 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.220 -1.433 -0.432 1.00 0.00 H new ATOM 0 HB2 CYS A 22 1.241 -2.399 1.304 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.079 -3.662 1.659 1.00 0.00 H new ATOM 266 N SER A 23 -1.433 -2.984 -1.936 1.00 0.00 N ATOM 267 CA SER A 23 -2.300 -3.814 -2.828 1.00 0.00 C ATOM 268 C SER A 23 -1.604 -5.143 -3.151 1.00 0.00 C ATOM 269 O SER A 23 -0.418 -5.168 -3.419 1.00 0.00 O ATOM 270 CB SER A 23 -2.484 -2.987 -4.099 1.00 0.00 C ATOM 271 OG SER A 23 -3.317 -3.701 -5.007 1.00 0.00 O ATOM 0 H SER A 23 -0.778 -2.370 -2.419 1.00 0.00 H new ATOM 0 HA SER A 23 -3.255 -4.055 -2.361 1.00 0.00 H new ATOM 0 HB2 SER A 23 -2.932 -2.023 -3.858 1.00 0.00 H new ATOM 0 HB3 SER A 23 -1.516 -2.784 -4.558 1.00 0.00 H new ATOM 0 HG SER A 23 -3.239 -3.307 -5.901 1.00 0.00 H new ATOM 277 N PRO A 24 -2.369 -6.209 -3.111 1.00 0.00 N ATOM 278 CA PRO A 24 -1.814 -7.557 -3.404 1.00 0.00 C ATOM 279 C PRO A 24 -1.535 -7.737 -4.908 1.00 0.00 C ATOM 280 O PRO A 24 -0.796 -8.620 -5.302 1.00 0.00 O ATOM 281 CB PRO A 24 -2.919 -8.505 -2.944 1.00 0.00 C ATOM 282 CG PRO A 24 -4.179 -7.702 -3.024 1.00 0.00 C ATOM 283 CD PRO A 24 -3.803 -6.262 -2.793 1.00 0.00 C ATOM 0 HA PRO A 24 -0.860 -7.733 -2.906 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -2.973 -9.387 -3.582 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -2.739 -8.857 -1.928 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -4.653 -7.825 -3.998 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -4.897 -8.037 -2.276 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -4.378 -5.593 -3.433 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -3.994 -5.961 -1.763 1.00 0.00 H new ATOM 291 N THR A 25 -2.126 -6.919 -5.751 1.00 0.00 N ATOM 292 CA THR A 25 -1.898 -7.059 -7.225 1.00 0.00 C ATOM 293 C THR A 25 -0.993 -5.936 -7.754 1.00 0.00 C ATOM 294 O THR A 25 -0.278 -6.117 -8.722 1.00 0.00 O ATOM 295 CB THR A 25 -3.297 -6.965 -7.852 1.00 0.00 C ATOM 296 OG1 THR A 25 -4.175 -7.872 -7.196 1.00 0.00 O ATOM 297 CG2 THR A 25 -3.223 -7.313 -9.342 1.00 0.00 C ATOM 0 H THR A 25 -2.755 -6.163 -5.481 1.00 0.00 H new ATOM 0 HA THR A 25 -1.397 -7.996 -7.470 1.00 0.00 H new ATOM 0 HB THR A 25 -3.673 -5.948 -7.739 1.00 0.00 H new ATOM 0 HG1 THR A 25 -5.068 -7.810 -7.596 1.00 0.00 H new ATOM 0 HG21 THR A 25 -4.218 -7.245 -9.781 1.00 0.00 H new ATOM 0 HG22 THR A 25 -2.555 -6.615 -9.846 1.00 0.00 H new ATOM 0 HG23 THR A 25 -2.843 -8.328 -9.460 1.00 0.00 H new ATOM 305 N TRP A 26 -1.018 -4.782 -7.134 1.00 0.00 N ATOM 306 CA TRP A 26 -0.159 -3.651 -7.613 1.00 0.00 C ATOM 307 C TRP A 26 1.216 -3.693 -6.933 1.00 0.00 C ATOM 308 O TRP A 26 2.191 -3.209 -7.473 1.00 0.00 O ATOM 309 CB TRP A 26 -0.902 -2.368 -7.228 1.00 0.00 C ATOM 310 CG TRP A 26 -2.317 -2.401 -7.730 1.00 0.00 C ATOM 311 CD1 TRP A 26 -2.766 -3.154 -8.762 1.00 0.00 C ATOM 312 CD2 TRP A 26 -3.467 -1.653 -7.240 1.00 0.00 C ATOM 313 NE1 TRP A 26 -4.118 -2.921 -8.930 1.00 0.00 N ATOM 314 CE2 TRP A 26 -4.597 -2.004 -8.017 1.00 0.00 C ATOM 315 CE3 TRP A 26 -3.640 -0.718 -6.204 1.00 0.00 C ATOM 316 CZ2 TRP A 26 -5.852 -1.444 -7.777 1.00 0.00 C ATOM 317 CZ3 TRP A 26 -4.902 -0.153 -5.960 1.00 0.00 C ATOM 318 CH2 TRP A 26 -6.005 -0.515 -6.744 1.00 0.00 C ATOM 0 H TRP A 26 -1.594 -4.573 -6.319 1.00 0.00 H new ATOM 0 HA TRP A 26 0.013 -3.710 -8.688 1.00 0.00 H new ATOM 0 HB2 TRP A 26 -0.898 -2.251 -6.144 1.00 0.00 H new ATOM 0 HB3 TRP A 26 -0.384 -1.504 -7.643 1.00 0.00 H new ATOM 0 HD1 TRP A 26 -2.166 -3.827 -9.357 1.00 0.00 H new ATOM 0 HE1 TRP A 26 -4.692 -3.372 -9.642 1.00 0.00 H new ATOM 0 HE3 TRP A 26 -2.797 -0.433 -5.592 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 -6.699 -1.726 -8.385 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 -5.023 0.565 -5.163 1.00 0.00 H new ATOM 0 HH2 TRP A 26 -6.973 -0.077 -6.550 1.00 0.00 H new ATOM 329 N LYS A 27 1.291 -4.270 -5.752 1.00 0.00 N ATOM 330 CA LYS A 27 2.590 -4.365 -5.008 1.00 0.00 C ATOM 331 C LYS A 27 3.056 -2.993 -4.490 1.00 0.00 C ATOM 332 O LYS A 27 4.161 -2.869 -3.995 1.00 0.00 O ATOM 333 CB LYS A 27 3.603 -4.944 -6.005 1.00 0.00 C ATOM 334 CG LYS A 27 4.539 -5.914 -5.279 1.00 0.00 C ATOM 335 CD LYS A 27 5.986 -5.435 -5.420 1.00 0.00 C ATOM 336 CE LYS A 27 6.814 -6.500 -6.149 1.00 0.00 C ATOM 337 NZ LYS A 27 6.903 -6.028 -7.560 1.00 0.00 N ATOM 0 H LYS A 27 0.495 -4.684 -5.267 1.00 0.00 H new ATOM 0 HA LYS A 27 2.484 -4.995 -4.125 1.00 0.00 H new ATOM 0 HB2 LYS A 27 3.081 -5.460 -6.811 1.00 0.00 H new ATOM 0 HB3 LYS A 27 4.179 -4.140 -6.462 1.00 0.00 H new ATOM 0 HG2 LYS A 27 4.267 -5.977 -4.225 1.00 0.00 H new ATOM 0 HG3 LYS A 27 4.435 -6.916 -5.696 1.00 0.00 H new ATOM 0 HD2 LYS A 27 6.016 -4.496 -5.972 1.00 0.00 H new ATOM 0 HD3 LYS A 27 6.412 -5.240 -4.436 1.00 0.00 H new ATOM 0 HE2 LYS A 27 7.804 -6.601 -5.705 1.00 0.00 H new ATOM 0 HE3 LYS A 27 6.337 -7.478 -6.090 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 7.456 -6.708 -8.119 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 5.946 -5.948 -7.960 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 7.368 -5.098 -7.586 1.00 0.00 H new ATOM 351 N TRP A 28 2.229 -1.969 -4.564 1.00 0.00 N ATOM 352 CA TRP A 28 2.650 -0.634 -4.034 1.00 0.00 C ATOM 353 C TRP A 28 1.630 -0.133 -3.003 1.00 0.00 C ATOM 354 O TRP A 28 0.512 -0.613 -2.941 1.00 0.00 O ATOM 355 CB TRP A 28 2.760 0.312 -5.248 1.00 0.00 C ATOM 356 CG TRP A 28 1.434 0.556 -5.910 1.00 0.00 C ATOM 357 CD1 TRP A 28 0.329 1.056 -5.310 1.00 0.00 C ATOM 358 CD2 TRP A 28 1.077 0.356 -7.310 1.00 0.00 C ATOM 359 NE1 TRP A 28 -0.684 1.155 -6.247 1.00 0.00 N ATOM 360 CE2 TRP A 28 -0.273 0.736 -7.493 1.00 0.00 C ATOM 361 CE3 TRP A 28 1.788 -0.125 -8.423 1.00 0.00 C ATOM 362 CZ2 TRP A 28 -0.895 0.646 -8.738 1.00 0.00 C ATOM 363 CZ3 TRP A 28 1.165 -0.217 -9.678 1.00 0.00 C ATOM 364 CH2 TRP A 28 -0.175 0.167 -9.834 1.00 0.00 C ATOM 0 H TRP A 28 1.292 -2.003 -4.965 1.00 0.00 H new ATOM 0 HA TRP A 28 3.610 -0.686 -3.520 1.00 0.00 H new ATOM 0 HB2 TRP A 28 3.182 1.264 -4.926 1.00 0.00 H new ATOM 0 HB3 TRP A 28 3.452 -0.114 -5.975 1.00 0.00 H new ATOM 0 HD1 TRP A 28 0.251 1.333 -4.269 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -1.622 1.497 -6.040 1.00 0.00 H new ATOM 0 HE3 TRP A 28 2.819 -0.426 -8.312 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -1.926 0.945 -8.853 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 1.721 -0.585 -10.528 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -0.649 0.092 -10.801 1.00 0.00 H new ATOM 375 N CYS A 29 2.012 0.811 -2.175 1.00 0.00 N ATOM 376 CA CYS A 29 1.065 1.321 -1.135 1.00 0.00 C ATOM 377 C CYS A 29 0.004 2.237 -1.755 1.00 0.00 C ATOM 378 O CYS A 29 0.258 2.955 -2.699 1.00 0.00 O ATOM 379 CB CYS A 29 1.920 2.108 -0.136 1.00 0.00 C ATOM 380 SG CYS A 29 2.703 0.972 1.034 1.00 0.00 S ATOM 0 H CYS A 29 2.934 1.248 -2.175 1.00 0.00 H new ATOM 0 HA CYS A 29 0.533 0.499 -0.657 1.00 0.00 H new ATOM 0 HB2 CYS A 29 2.682 2.679 -0.667 1.00 0.00 H new ATOM 0 HB3 CYS A 29 1.300 2.826 0.401 1.00 0.00 H new ATOM 385 N VAL A 30 -1.183 2.217 -1.206 1.00 0.00 N ATOM 386 CA VAL A 30 -2.292 3.081 -1.715 1.00 0.00 C ATOM 387 C VAL A 30 -3.063 3.652 -0.523 1.00 0.00 C ATOM 388 O VAL A 30 -2.682 3.455 0.615 1.00 0.00 O ATOM 389 CB VAL A 30 -3.194 2.159 -2.553 1.00 0.00 C ATOM 390 CG1 VAL A 30 -2.381 1.526 -3.681 1.00 0.00 C ATOM 391 CG2 VAL A 30 -3.785 1.051 -1.668 1.00 0.00 C ATOM 0 H VAL A 30 -1.435 1.628 -0.412 1.00 0.00 H new ATOM 0 HA VAL A 30 -1.929 3.917 -2.313 1.00 0.00 H new ATOM 0 HB VAL A 30 -4.005 2.752 -2.976 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -3.024 0.874 -4.272 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -1.974 2.310 -4.320 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -1.564 0.942 -3.257 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -4.422 0.404 -2.271 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -2.977 0.462 -1.234 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -4.376 1.500 -0.870 1.00 0.00 H new ATOM 401 N TYR A 31 -4.141 4.350 -0.760 1.00 0.00 N ATOM 402 CA TYR A 31 -4.917 4.912 0.385 1.00 0.00 C ATOM 403 C TYR A 31 -5.544 3.775 1.201 1.00 0.00 C ATOM 404 O TYR A 31 -6.144 2.867 0.657 1.00 0.00 O ATOM 405 CB TYR A 31 -6.000 5.795 -0.236 1.00 0.00 C ATOM 406 CG TYR A 31 -6.649 6.610 0.855 1.00 0.00 C ATOM 407 CD1 TYR A 31 -5.992 7.732 1.372 1.00 0.00 C ATOM 408 CD2 TYR A 31 -7.899 6.234 1.361 1.00 0.00 C ATOM 409 CE1 TYR A 31 -6.586 8.481 2.393 1.00 0.00 C ATOM 410 CE2 TYR A 31 -8.492 6.981 2.383 1.00 0.00 C ATOM 411 CZ TYR A 31 -7.835 8.104 2.900 1.00 0.00 C ATOM 412 OH TYR A 31 -8.420 8.840 3.911 1.00 0.00 O ATOM 0 H TYR A 31 -4.516 4.554 -1.686 1.00 0.00 H new ATOM 0 HA TYR A 31 -4.284 5.484 1.064 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -5.565 6.452 -0.989 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -6.745 5.180 -0.741 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -5.026 8.020 0.983 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -8.405 5.367 0.962 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -6.081 9.349 2.790 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -9.457 6.692 2.774 1.00 0.00 H new ATOM 0 HH TYR A 31 -9.285 8.444 4.146 1.00 0.00 H new ATOM 422 N ALA A 32 -5.399 3.822 2.502 1.00 0.00 N ATOM 423 CA ALA A 32 -5.975 2.747 3.368 1.00 0.00 C ATOM 424 C ALA A 32 -7.403 3.106 3.784 1.00 0.00 C ATOM 425 O ALA A 32 -7.670 4.211 4.219 1.00 0.00 O ATOM 426 CB ALA A 32 -5.060 2.691 4.594 1.00 0.00 C ATOM 0 H ALA A 32 -4.905 4.561 3.003 1.00 0.00 H new ATOM 0 HA ALA A 32 -6.027 1.788 2.852 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -5.418 1.923 5.280 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -4.044 2.452 4.279 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -5.066 3.658 5.097 1.00 0.00 H new ATOM 432 N ARG A 33 -8.319 2.180 3.662 1.00 0.00 N ATOM 433 CA ARG A 33 -9.730 2.464 4.059 1.00 0.00 C ATOM 434 C ARG A 33 -9.842 2.489 5.588 1.00 0.00 C ATOM 435 O ARG A 33 -9.629 1.485 6.239 1.00 0.00 O ATOM 436 CB ARG A 33 -10.556 1.315 3.477 1.00 0.00 C ATOM 437 CG ARG A 33 -12.045 1.627 3.644 1.00 0.00 C ATOM 438 CD ARG A 33 -12.879 0.525 2.986 1.00 0.00 C ATOM 439 NE ARG A 33 -12.900 0.869 1.535 1.00 0.00 N ATOM 440 CZ ARG A 33 -12.802 -0.075 0.639 1.00 0.00 C ATOM 441 NH1 ARG A 33 -11.656 -0.673 0.443 1.00 0.00 N ATOM 442 NH2 ARG A 33 -13.850 -0.419 -0.062 1.00 0.00 N ATOM 0 H ARG A 33 -8.151 1.240 3.305 1.00 0.00 H new ATOM 0 HA ARG A 33 -10.077 3.430 3.692 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -10.317 1.178 2.422 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -10.309 0.382 3.983 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -12.294 1.702 4.702 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -12.277 2.591 3.192 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -12.436 -0.457 3.152 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -13.887 0.494 3.399 1.00 0.00 H new ATOM 0 HE ARG A 33 -12.991 1.842 1.243 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -10.839 -0.402 0.990 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -11.579 -1.411 -0.257 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -14.743 0.050 0.092 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -13.775 -1.156 -0.763 1.00 0.00 H new ATOM 456 N PRO A 34 -10.167 3.646 6.115 1.00 0.00 N ATOM 457 CA PRO A 34 -10.303 3.802 7.585 1.00 0.00 C ATOM 458 C PRO A 34 -11.636 3.215 8.072 1.00 0.00 C ATOM 459 O PRO A 34 -11.615 2.484 9.048 1.00 0.00 O ATOM 460 CB PRO A 34 -10.260 5.314 7.788 1.00 0.00 C ATOM 461 CG PRO A 34 -10.724 5.904 6.492 1.00 0.00 C ATOM 462 CD PRO A 34 -10.436 4.901 5.401 1.00 0.00 C ATOM 463 OXT PRO A 34 -12.654 3.508 7.463 1.00 0.00 O ATOM 0 HA PRO A 34 -9.527 3.280 8.145 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -10.906 5.618 8.611 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -9.252 5.649 8.033 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -11.790 6.128 6.534 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -10.208 6.844 6.293 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -11.283 4.798 4.723 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -9.581 5.205 4.798 1.00 0.00 H new TER 471 PRO A 34