USER MOD reduce.3.24.130724 H: found=0, std=0, add=233, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 233 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 ALA N :NH3+ 147:sc= 0.0148 (180deg=0) USER MOD Single : A 3 ASN : amide:sc= -0.0898 K(o=-0.09,f=-2.4!) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 13 MET CE :methyl -157:sc=-0.00751 (180deg=-0.991) USER MOD Single : A 14 LYS NZ :NH3+ -129:sc= 0 (180deg=-0.101) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= -2.88 K(o=-2.9,f=-5!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc=-0.00334 X(o=-0.0033,f=-0.0033) USER MOD Single : A 31 THR OG1 : rot 180:sc= 0.0226 USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 15.633 -6.423 1.311 1.00 0.00 N ATOM 2 CA ALA A 1 14.184 -6.219 1.602 1.00 0.00 C ATOM 3 C ALA A 1 13.809 -4.746 1.412 1.00 0.00 C ATOM 4 O ALA A 1 14.569 -3.856 1.738 1.00 0.00 O ATOM 5 CB ALA A 1 14.013 -6.631 3.064 1.00 0.00 C ATOM 0 H1 ALA A 1 16.007 -7.176 1.923 1.00 0.00 H new ATOM 0 H2 ALA A 1 15.752 -6.696 0.314 1.00 0.00 H new ATOM 0 H3 ALA A 1 16.151 -5.540 1.492 1.00 0.00 H new ATOM 0 HA ALA A 1 13.543 -6.798 0.937 1.00 0.00 H new ATOM 0 HB1 ALA A 1 12.970 -6.510 3.357 1.00 0.00 H new ATOM 0 HB2 ALA A 1 14.305 -7.674 3.184 1.00 0.00 H new ATOM 0 HB3 ALA A 1 14.642 -6.003 3.695 1.00 0.00 H new ATOM 13 N CYS A 2 12.645 -4.483 0.887 1.00 0.00 N ATOM 14 CA CYS A 2 12.222 -3.070 0.677 1.00 0.00 C ATOM 15 C CYS A 2 11.718 -2.467 1.991 1.00 0.00 C ATOM 16 O CYS A 2 11.289 -1.331 2.040 1.00 0.00 O ATOM 17 CB CYS A 2 11.093 -3.141 -0.352 1.00 0.00 C ATOM 18 SG CYS A 2 9.618 -3.860 0.413 1.00 0.00 S ATOM 0 H CYS A 2 11.967 -5.187 0.594 1.00 0.00 H new ATOM 0 HA CYS A 2 13.043 -2.440 0.335 1.00 0.00 H new ATOM 0 HB2 CYS A 2 10.869 -2.144 -0.731 1.00 0.00 H new ATOM 0 HB3 CYS A 2 11.403 -3.744 -1.206 1.00 0.00 H new ATOM 23 N ASN A 3 11.765 -3.219 3.056 1.00 0.00 N ATOM 24 CA ASN A 3 11.284 -2.689 4.365 1.00 0.00 C ATOM 25 C ASN A 3 9.780 -2.414 4.302 1.00 0.00 C ATOM 26 O ASN A 3 9.348 -1.354 3.895 1.00 0.00 O ATOM 27 CB ASN A 3 12.060 -1.388 4.573 1.00 0.00 C ATOM 28 CG ASN A 3 12.161 -1.086 6.068 1.00 0.00 C ATOM 29 OD1 ASN A 3 11.650 -1.827 6.886 1.00 0.00 O ATOM 30 ND2 ASN A 3 12.804 -0.021 6.466 1.00 0.00 N ATOM 0 H ASN A 3 12.115 -4.177 3.077 1.00 0.00 H new ATOM 0 HA ASN A 3 11.444 -3.393 5.181 1.00 0.00 H new ATOM 0 HB2 ASN A 3 13.057 -1.474 4.141 1.00 0.00 H new ATOM 0 HB3 ASN A 3 11.559 -0.568 4.059 1.00 0.00 H new ATOM 0 HD21 ASN A 3 12.877 0.188 7.462 1.00 0.00 H new ATOM 0 HD22 ASN A 3 13.233 0.601 5.781 1.00 0.00 H new ATOM 37 N ASP A 4 8.978 -3.364 4.702 1.00 0.00 N ATOM 38 CA ASP A 4 7.502 -3.160 4.664 1.00 0.00 C ATOM 39 C ASP A 4 7.113 -1.930 5.488 1.00 0.00 C ATOM 40 O ASP A 4 6.204 -1.201 5.146 1.00 0.00 O ATOM 41 CB ASP A 4 6.910 -4.427 5.280 1.00 0.00 C ATOM 42 CG ASP A 4 7.180 -5.619 4.361 1.00 0.00 C ATOM 43 OD1 ASP A 4 7.553 -5.390 3.221 1.00 0.00 O ATOM 44 OD2 ASP A 4 7.009 -6.741 4.810 1.00 0.00 O ATOM 0 H ASP A 4 9.282 -4.272 5.053 1.00 0.00 H new ATOM 0 HA ASP A 4 7.137 -2.990 3.651 1.00 0.00 H new ATOM 0 HB2 ASP A 4 7.349 -4.605 6.262 1.00 0.00 H new ATOM 0 HB3 ASP A 4 5.837 -4.305 5.428 1.00 0.00 H new ATOM 49 N ARG A 5 7.795 -1.692 6.575 1.00 0.00 N ATOM 50 CA ARG A 5 7.464 -0.511 7.421 1.00 0.00 C ATOM 51 C ARG A 5 7.683 0.782 6.631 1.00 0.00 C ATOM 52 O ARG A 5 6.781 1.582 6.468 1.00 0.00 O ATOM 53 CB ARG A 5 8.434 -0.586 8.602 1.00 0.00 C ATOM 54 CG ARG A 5 7.806 0.092 9.822 1.00 0.00 C ATOM 55 CD ARG A 5 7.985 -0.801 11.051 1.00 0.00 C ATOM 56 NE ARG A 5 7.043 -1.936 10.840 1.00 0.00 N ATOM 57 CZ ARG A 5 5.756 -1.752 10.968 1.00 0.00 C ATOM 58 NH1 ARG A 5 5.289 -0.572 11.279 1.00 0.00 N ATOM 59 NH2 ARG A 5 4.935 -2.748 10.782 1.00 0.00 N ATOM 0 H ARG A 5 8.568 -2.265 6.914 1.00 0.00 H new ATOM 0 HA ARG A 5 6.424 -0.514 7.746 1.00 0.00 H new ATOM 0 HB2 ARG A 5 8.666 -1.626 8.830 1.00 0.00 H new ATOM 0 HB3 ARG A 5 9.374 -0.098 8.345 1.00 0.00 H new ATOM 0 HG2 ARG A 5 8.273 1.062 9.993 1.00 0.00 H new ATOM 0 HG3 ARG A 5 6.746 0.276 9.644 1.00 0.00 H new ATOM 0 HD2 ARG A 5 9.013 -1.152 11.138 1.00 0.00 H new ATOM 0 HD3 ARG A 5 7.754 -0.261 11.969 1.00 0.00 H new ATOM 0 HE ARG A 5 7.404 -2.858 10.595 1.00 0.00 H new ATOM 0 HH11 ARG A 5 5.930 0.208 11.422 1.00 0.00 H new ATOM 0 HH12 ARG A 5 4.284 -0.431 11.378 1.00 0.00 H new ATOM 0 HH21 ARG A 5 5.298 -3.669 10.537 1.00 0.00 H new ATOM 0 HH22 ARG A 5 3.930 -2.606 10.882 1.00 0.00 H new ATOM 73 N ASP A 6 8.872 0.991 6.135 1.00 0.00 N ATOM 74 CA ASP A 6 9.150 2.230 5.354 1.00 0.00 C ATOM 75 C ASP A 6 8.631 2.080 3.922 1.00 0.00 C ATOM 76 O ASP A 6 8.860 2.923 3.077 1.00 0.00 O ATOM 77 CB ASP A 6 10.672 2.370 5.365 1.00 0.00 C ATOM 78 CG ASP A 6 11.070 3.665 4.653 1.00 0.00 C ATOM 79 OD1 ASP A 6 11.260 3.621 3.448 1.00 0.00 O ATOM 80 OD2 ASP A 6 11.179 4.677 5.325 1.00 0.00 O ATOM 0 H ASP A 6 9.664 0.356 6.237 1.00 0.00 H new ATOM 0 HA ASP A 6 8.658 3.106 5.777 1.00 0.00 H new ATOM 0 HB2 ASP A 6 11.040 2.379 6.391 1.00 0.00 H new ATOM 0 HB3 ASP A 6 11.130 1.514 4.869 1.00 0.00 H new ATOM 85 N CYS A 7 7.937 1.012 3.642 1.00 0.00 N ATOM 86 CA CYS A 7 7.405 0.808 2.264 1.00 0.00 C ATOM 87 C CYS A 7 5.889 1.025 2.244 1.00 0.00 C ATOM 88 O CYS A 7 5.333 1.506 1.276 1.00 0.00 O ATOM 89 CB CYS A 7 7.739 -0.643 1.923 1.00 0.00 C ATOM 90 SG CYS A 7 7.021 -1.067 0.317 1.00 0.00 S ATOM 0 H CYS A 7 7.715 0.271 4.307 1.00 0.00 H new ATOM 0 HA CYS A 7 7.837 1.507 1.548 1.00 0.00 H new ATOM 0 HB2 CYS A 7 8.820 -0.782 1.898 1.00 0.00 H new ATOM 0 HB3 CYS A 7 7.350 -1.308 2.694 1.00 0.00 H new ATOM 95 N SER A 8 5.217 0.672 3.306 1.00 0.00 N ATOM 96 CA SER A 8 3.738 0.852 3.349 1.00 0.00 C ATOM 97 C SER A 8 3.381 2.190 4.003 1.00 0.00 C ATOM 98 O SER A 8 2.502 2.897 3.553 1.00 0.00 O ATOM 99 CB SER A 8 3.227 -0.310 4.199 1.00 0.00 C ATOM 100 OG SER A 8 3.262 -1.506 3.430 1.00 0.00 O ATOM 0 H SER A 8 5.629 0.266 4.146 1.00 0.00 H new ATOM 0 HA SER A 8 3.295 0.860 2.353 1.00 0.00 H new ATOM 0 HB2 SER A 8 3.842 -0.420 5.092 1.00 0.00 H new ATOM 0 HB3 SER A 8 2.210 -0.110 4.535 1.00 0.00 H new ATOM 0 HG SER A 8 2.936 -2.254 3.973 1.00 0.00 H new ATOM 106 N LEU A 9 4.052 2.540 5.067 1.00 0.00 N ATOM 107 CA LEU A 9 3.743 3.830 5.750 1.00 0.00 C ATOM 108 C LEU A 9 3.795 4.988 4.750 1.00 0.00 C ATOM 109 O LEU A 9 2.891 5.797 4.678 1.00 0.00 O ATOM 110 CB LEU A 9 4.833 3.987 6.811 1.00 0.00 C ATOM 111 CG LEU A 9 4.297 3.521 8.166 1.00 0.00 C ATOM 112 CD1 LEU A 9 5.215 2.439 8.736 1.00 0.00 C ATOM 113 CD2 LEU A 9 4.254 4.709 9.132 1.00 0.00 C ATOM 0 H LEU A 9 4.799 1.991 5.492 1.00 0.00 H new ATOM 0 HA LEU A 9 2.744 3.836 6.187 1.00 0.00 H new ATOM 0 HB2 LEU A 9 5.711 3.403 6.535 1.00 0.00 H new ATOM 0 HB3 LEU A 9 5.149 5.028 6.872 1.00 0.00 H new ATOM 0 HG LEU A 9 3.293 3.116 8.038 1.00 0.00 H new ATOM 0 HD11 LEU A 9 4.832 2.108 9.701 1.00 0.00 H new ATOM 0 HD12 LEU A 9 5.250 1.593 8.050 1.00 0.00 H new ATOM 0 HD13 LEU A 9 6.219 2.844 8.864 1.00 0.00 H new ATOM 0 HD21 LEU A 9 3.872 4.379 10.098 1.00 0.00 H new ATOM 0 HD22 LEU A 9 5.259 5.112 9.258 1.00 0.00 H new ATOM 0 HD23 LEU A 9 3.600 5.482 8.729 1.00 0.00 H new ATOM 125 N ASP A 10 4.842 5.075 3.976 1.00 0.00 N ATOM 126 CA ASP A 10 4.943 6.183 2.982 1.00 0.00 C ATOM 127 C ASP A 10 3.813 6.075 1.955 1.00 0.00 C ATOM 128 O ASP A 10 3.152 7.046 1.639 1.00 0.00 O ATOM 129 CB ASP A 10 6.301 5.992 2.310 1.00 0.00 C ATOM 130 CG ASP A 10 6.949 7.357 2.069 1.00 0.00 C ATOM 131 OD1 ASP A 10 7.165 8.066 3.039 1.00 0.00 O ATOM 132 OD2 ASP A 10 7.216 7.670 0.921 1.00 0.00 O ATOM 0 H ASP A 10 5.631 4.429 3.988 1.00 0.00 H new ATOM 0 HA ASP A 10 4.856 7.165 3.447 1.00 0.00 H new ATOM 0 HB2 ASP A 10 6.946 5.377 2.938 1.00 0.00 H new ATOM 0 HB3 ASP A 10 6.179 5.463 1.364 1.00 0.00 H new ATOM 137 N CYS A 11 3.585 4.902 1.430 1.00 0.00 N ATOM 138 CA CYS A 11 2.499 4.735 0.422 1.00 0.00 C ATOM 139 C CYS A 11 1.132 4.964 1.075 1.00 0.00 C ATOM 140 O CYS A 11 0.246 5.555 0.489 1.00 0.00 O ATOM 141 CB CYS A 11 2.628 3.292 -0.063 1.00 0.00 C ATOM 142 SG CYS A 11 2.326 3.228 -1.847 1.00 0.00 S ATOM 0 H CYS A 11 4.103 4.053 1.655 1.00 0.00 H new ATOM 0 HA CYS A 11 2.582 5.449 -0.398 1.00 0.00 H new ATOM 0 HB2 CYS A 11 3.623 2.909 0.163 1.00 0.00 H new ATOM 0 HB3 CYS A 11 1.915 2.656 0.461 1.00 0.00 H new ATOM 147 N ILE A 12 0.954 4.503 2.284 1.00 0.00 N ATOM 148 CA ILE A 12 -0.356 4.699 2.969 1.00 0.00 C ATOM 149 C ILE A 12 -0.608 6.189 3.208 1.00 0.00 C ATOM 150 O ILE A 12 -1.731 6.653 3.166 1.00 0.00 O ATOM 151 CB ILE A 12 -0.222 3.955 4.298 1.00 0.00 C ATOM 152 CG1 ILE A 12 -0.309 2.448 4.050 1.00 0.00 C ATOM 153 CG2 ILE A 12 -1.351 4.382 5.238 1.00 0.00 C ATOM 154 CD1 ILE A 12 -0.335 1.709 5.390 1.00 0.00 C ATOM 0 H ILE A 12 1.657 4.000 2.826 1.00 0.00 H new ATOM 0 HA ILE A 12 -1.193 4.327 2.378 1.00 0.00 H new ATOM 0 HB ILE A 12 0.740 4.194 4.752 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -1.206 2.215 3.477 1.00 0.00 H new ATOM 0 HG13 ILE A 12 0.543 2.117 3.457 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -1.256 3.852 6.186 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -1.290 5.456 5.415 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -2.313 4.143 4.784 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -0.397 0.635 5.212 1.00 0.00 H new ATOM 0 HD12 ILE A 12 0.575 1.933 5.947 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -1.202 2.032 5.967 1.00 0.00 H new ATOM 166 N MET A 13 0.427 6.943 3.454 1.00 0.00 N ATOM 167 CA MET A 13 0.245 8.403 3.693 1.00 0.00 C ATOM 168 C MET A 13 -0.067 9.117 2.375 1.00 0.00 C ATOM 169 O MET A 13 -0.752 10.119 2.347 1.00 0.00 O ATOM 170 CB MET A 13 1.583 8.879 4.261 1.00 0.00 C ATOM 171 CG MET A 13 1.335 9.945 5.330 1.00 0.00 C ATOM 172 SD MET A 13 2.798 10.999 5.482 1.00 0.00 S ATOM 173 CE MET A 13 4.002 9.676 5.755 1.00 0.00 C ATOM 0 H MET A 13 1.391 6.612 3.500 1.00 0.00 H new ATOM 0 HA MET A 13 -0.582 8.614 4.371 1.00 0.00 H new ATOM 0 HB2 MET A 13 2.127 8.038 4.691 1.00 0.00 H new ATOM 0 HB3 MET A 13 2.204 9.287 3.463 1.00 0.00 H new ATOM 0 HG2 MET A 13 0.466 10.547 5.064 1.00 0.00 H new ATOM 0 HG3 MET A 13 1.114 9.471 6.287 1.00 0.00 H new ATOM 0 HE1 MET A 13 4.875 10.079 6.268 1.00 0.00 H new ATOM 0 HE2 MET A 13 3.551 8.894 6.366 1.00 0.00 H new ATOM 0 HE3 MET A 13 4.306 9.257 4.796 1.00 0.00 H new ATOM 183 N LYS A 14 0.436 8.608 1.282 1.00 0.00 N ATOM 184 CA LYS A 14 0.170 9.256 -0.034 1.00 0.00 C ATOM 185 C LYS A 14 -1.335 9.296 -0.312 1.00 0.00 C ATOM 186 O LYS A 14 -1.829 10.188 -0.973 1.00 0.00 O ATOM 187 CB LYS A 14 0.882 8.374 -1.059 1.00 0.00 C ATOM 188 CG LYS A 14 2.375 8.704 -1.064 1.00 0.00 C ATOM 189 CD LYS A 14 2.931 8.523 -2.478 1.00 0.00 C ATOM 190 CE LYS A 14 3.130 9.893 -3.128 1.00 0.00 C ATOM 191 NZ LYS A 14 4.391 10.419 -2.537 1.00 0.00 N ATOM 0 H LYS A 14 1.019 7.772 1.244 1.00 0.00 H new ATOM 0 HA LYS A 14 0.524 10.286 -0.066 1.00 0.00 H new ATOM 0 HB2 LYS A 14 0.732 7.322 -0.816 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.459 8.536 -2.051 1.00 0.00 H new ATOM 0 HG2 LYS A 14 2.533 9.729 -0.728 1.00 0.00 H new ATOM 0 HG3 LYS A 14 2.905 8.054 -0.367 1.00 0.00 H new ATOM 0 HD2 LYS A 14 3.878 7.985 -2.441 1.00 0.00 H new ATOM 0 HD3 LYS A 14 2.246 7.922 -3.075 1.00 0.00 H new ATOM 0 HE2 LYS A 14 3.207 9.808 -4.212 1.00 0.00 H new ATOM 0 HE3 LYS A 14 2.290 10.555 -2.919 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 4.230 11.380 -2.174 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 4.693 9.801 -1.758 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 5.132 10.444 -3.266 1.00 0.00 H new ATOM 205 N GLY A 15 -2.069 8.338 0.185 1.00 0.00 N ATOM 206 CA GLY A 15 -3.540 8.329 -0.055 1.00 0.00 C ATOM 207 C GLY A 15 -4.010 6.901 -0.347 1.00 0.00 C ATOM 208 O GLY A 15 -5.191 6.639 -0.462 1.00 0.00 O ATOM 0 H GLY A 15 -1.715 7.563 0.746 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -4.062 8.722 0.817 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -3.785 8.981 -0.894 1.00 0.00 H new ATOM 212 N TYR A 16 -3.098 5.976 -0.469 1.00 0.00 N ATOM 213 CA TYR A 16 -3.499 4.569 -0.753 1.00 0.00 C ATOM 214 C TYR A 16 -4.024 3.902 0.520 1.00 0.00 C ATOM 215 O TYR A 16 -4.031 4.493 1.583 1.00 0.00 O ATOM 216 CB TYR A 16 -2.220 3.883 -1.231 1.00 0.00 C ATOM 217 CG TYR A 16 -1.779 4.494 -2.541 1.00 0.00 C ATOM 218 CD1 TYR A 16 -0.964 5.633 -2.542 1.00 0.00 C ATOM 219 CD2 TYR A 16 -2.186 3.924 -3.751 1.00 0.00 C ATOM 220 CE1 TYR A 16 -0.555 6.199 -3.757 1.00 0.00 C ATOM 221 CE2 TYR A 16 -1.778 4.490 -4.966 1.00 0.00 C ATOM 222 CZ TYR A 16 -0.962 5.627 -4.967 1.00 0.00 C ATOM 223 OH TYR A 16 -0.559 6.185 -6.164 1.00 0.00 O ATOM 0 H TYR A 16 -2.094 6.133 -0.384 1.00 0.00 H new ATOM 0 HA TYR A 16 -4.296 4.507 -1.494 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -1.434 3.993 -0.483 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -2.393 2.814 -1.356 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -0.651 6.075 -1.607 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -2.816 3.046 -3.749 1.00 0.00 H new ATOM 0 HE1 TYR A 16 0.074 7.077 -3.759 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -2.093 4.049 -5.900 1.00 0.00 H new ATOM 0 HH TYR A 16 -0.928 5.665 -6.908 1.00 0.00 H new ATOM 233 N ASN A 17 -4.466 2.678 0.424 1.00 0.00 N ATOM 234 CA ASN A 17 -4.989 1.979 1.632 1.00 0.00 C ATOM 235 C ASN A 17 -3.953 0.986 2.163 1.00 0.00 C ATOM 236 O ASN A 17 -3.509 1.080 3.289 1.00 0.00 O ATOM 237 CB ASN A 17 -6.242 1.244 1.151 1.00 0.00 C ATOM 238 CG ASN A 17 -7.054 0.775 2.359 1.00 0.00 C ATOM 239 OD1 ASN A 17 -6.499 0.322 3.340 1.00 0.00 O ATOM 240 ND2 ASN A 17 -8.356 0.866 2.330 1.00 0.00 N ATOM 0 H ASN A 17 -4.488 2.132 -0.437 1.00 0.00 H new ATOM 0 HA ASN A 17 -5.208 2.670 2.446 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -6.846 1.903 0.527 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -5.961 0.390 0.534 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -8.907 0.557 3.131 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -8.822 1.246 1.506 1.00 0.00 H new ATOM 247 N PHE A 18 -3.564 0.033 1.359 1.00 0.00 N ATOM 248 CA PHE A 18 -2.555 -0.965 1.821 1.00 0.00 C ATOM 249 C PHE A 18 -1.579 -1.297 0.689 1.00 0.00 C ATOM 250 O PHE A 18 -1.849 -1.050 -0.469 1.00 0.00 O ATOM 251 CB PHE A 18 -3.368 -2.202 2.209 1.00 0.00 C ATOM 252 CG PHE A 18 -4.393 -2.490 1.138 1.00 0.00 C ATOM 253 CD1 PHE A 18 -4.060 -3.303 0.050 1.00 0.00 C ATOM 254 CD2 PHE A 18 -5.679 -1.942 1.236 1.00 0.00 C ATOM 255 CE1 PHE A 18 -5.012 -3.571 -0.943 1.00 0.00 C ATOM 256 CE2 PHE A 18 -6.632 -2.210 0.245 1.00 0.00 C ATOM 257 CZ PHE A 18 -6.297 -3.025 -0.844 1.00 0.00 C ATOM 0 H PHE A 18 -3.900 -0.098 0.405 1.00 0.00 H new ATOM 0 HA PHE A 18 -1.959 -0.592 2.653 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -2.707 -3.060 2.334 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -3.863 -2.039 3.166 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -3.069 -3.725 -0.025 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -5.935 -1.313 2.076 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -4.754 -4.198 -1.784 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -7.624 -1.789 0.320 1.00 0.00 H new ATOM 0 HZ PHE A 18 -7.031 -3.232 -1.608 1.00 0.00 H new ATOM 267 N GLY A 19 -0.445 -1.855 1.016 1.00 0.00 N ATOM 268 CA GLY A 19 0.548 -2.201 -0.040 1.00 0.00 C ATOM 269 C GLY A 19 1.326 -3.449 0.380 1.00 0.00 C ATOM 270 O GLY A 19 0.896 -4.205 1.228 1.00 0.00 O ATOM 0 H GLY A 19 -0.164 -2.086 1.969 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.040 -2.378 -0.988 1.00 0.00 H new ATOM 0 HA3 GLY A 19 1.233 -1.368 -0.197 1.00 0.00 H new ATOM 274 N LYS A 20 2.469 -3.672 -0.208 1.00 0.00 N ATOM 275 CA LYS A 20 3.276 -4.872 0.159 1.00 0.00 C ATOM 276 C LYS A 20 4.594 -4.881 -0.621 1.00 0.00 C ATOM 277 O LYS A 20 4.796 -4.097 -1.526 1.00 0.00 O ATOM 278 CB LYS A 20 2.409 -6.068 -0.239 1.00 0.00 C ATOM 279 CG LYS A 20 1.880 -5.864 -1.660 1.00 0.00 C ATOM 280 CD LYS A 20 0.960 -7.027 -2.035 1.00 0.00 C ATOM 281 CE LYS A 20 1.565 -7.800 -3.209 1.00 0.00 C ATOM 282 NZ LYS A 20 2.474 -8.801 -2.586 1.00 0.00 N ATOM 0 H LYS A 20 2.880 -3.076 -0.927 1.00 0.00 H new ATOM 0 HA LYS A 20 3.534 -4.889 1.218 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.992 -6.987 -0.185 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.578 -6.176 0.458 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.337 -4.921 -1.725 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.711 -5.802 -2.363 1.00 0.00 H new ATOM 0 HD2 LYS A 20 0.827 -7.690 -1.180 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.027 -6.651 -2.304 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.790 -8.286 -3.802 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.110 -7.136 -3.880 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.926 -9.370 -3.330 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 3.205 -8.309 -2.033 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.926 -9.424 -1.959 1.00 0.00 H new ATOM 296 N CYS A 21 5.491 -5.763 -0.276 1.00 0.00 N ATOM 297 CA CYS A 21 6.796 -5.820 -0.998 1.00 0.00 C ATOM 298 C CYS A 21 6.726 -6.839 -2.137 1.00 0.00 C ATOM 299 O CYS A 21 5.941 -7.767 -2.105 1.00 0.00 O ATOM 300 CB CYS A 21 7.813 -6.259 0.055 1.00 0.00 C ATOM 301 SG CYS A 21 9.462 -5.691 -0.425 1.00 0.00 S ATOM 0 H CYS A 21 5.378 -6.446 0.473 1.00 0.00 H new ATOM 0 HA CYS A 21 7.062 -4.863 -1.446 1.00 0.00 H new ATOM 0 HB2 CYS A 21 7.545 -5.849 1.028 1.00 0.00 H new ATOM 0 HB3 CYS A 21 7.805 -7.345 0.153 1.00 0.00 H new ATOM 306 N VAL A 22 7.542 -6.676 -3.142 1.00 0.00 N ATOM 307 CA VAL A 22 7.522 -7.638 -4.282 1.00 0.00 C ATOM 308 C VAL A 22 8.916 -7.744 -4.906 1.00 0.00 C ATOM 309 O VAL A 22 9.288 -6.961 -5.756 1.00 0.00 O ATOM 310 CB VAL A 22 6.530 -7.046 -5.283 1.00 0.00 C ATOM 311 CG1 VAL A 22 6.499 -7.912 -6.544 1.00 0.00 C ATOM 312 CG2 VAL A 22 5.135 -7.012 -4.654 1.00 0.00 C ATOM 0 H VAL A 22 8.221 -5.919 -3.224 1.00 0.00 H new ATOM 0 HA VAL A 22 7.235 -8.642 -3.971 1.00 0.00 H new ATOM 0 HB VAL A 22 6.837 -6.034 -5.546 1.00 0.00 H new ATOM 0 HG11 VAL A 22 5.792 -7.490 -7.258 1.00 0.00 H new ATOM 0 HG12 VAL A 22 7.493 -7.940 -6.991 1.00 0.00 H new ATOM 0 HG13 VAL A 22 6.190 -8.924 -6.283 1.00 0.00 H new ATOM 0 HG21 VAL A 22 4.425 -6.590 -5.366 1.00 0.00 H new ATOM 0 HG22 VAL A 22 4.829 -8.025 -4.393 1.00 0.00 H new ATOM 0 HG23 VAL A 22 5.156 -6.396 -3.755 1.00 0.00 H new ATOM 322 N ARG A 23 9.690 -8.708 -4.488 1.00 0.00 N ATOM 323 CA ARG A 23 11.060 -8.867 -5.055 1.00 0.00 C ATOM 324 C ARG A 23 11.812 -7.534 -5.005 1.00 0.00 C ATOM 325 O ARG A 23 12.131 -6.951 -6.020 1.00 0.00 O ATOM 326 CB ARG A 23 10.842 -9.307 -6.503 1.00 0.00 C ATOM 327 CG ARG A 23 11.495 -10.673 -6.725 1.00 0.00 C ATOM 328 CD ARG A 23 10.898 -11.329 -7.973 1.00 0.00 C ATOM 329 NE ARG A 23 10.911 -12.789 -7.682 1.00 0.00 N ATOM 330 CZ ARG A 23 12.039 -13.449 -7.679 1.00 0.00 C ATOM 331 NH1 ARG A 23 13.161 -12.831 -7.934 1.00 0.00 N ATOM 332 NH2 ARG A 23 12.044 -14.728 -7.422 1.00 0.00 N ATOM 0 H ARG A 23 9.433 -9.393 -3.778 1.00 0.00 H new ATOM 0 HA ARG A 23 11.657 -9.588 -4.496 1.00 0.00 H new ATOM 0 HB2 ARG A 23 9.775 -9.362 -6.721 1.00 0.00 H new ATOM 0 HB3 ARG A 23 11.269 -8.573 -7.186 1.00 0.00 H new ATOM 0 HG2 ARG A 23 12.573 -10.558 -6.842 1.00 0.00 H new ATOM 0 HG3 ARG A 23 11.335 -11.310 -5.855 1.00 0.00 H new ATOM 0 HD2 ARG A 23 9.885 -10.973 -8.160 1.00 0.00 H new ATOM 0 HD3 ARG A 23 11.487 -11.098 -8.861 1.00 0.00 H new ATOM 0 HE ARG A 23 10.037 -13.276 -7.484 1.00 0.00 H new ATOM 0 HH11 ARG A 23 13.158 -11.831 -8.136 1.00 0.00 H new ATOM 0 HH12 ARG A 23 14.040 -13.348 -7.931 1.00 0.00 H new ATOM 0 HH21 ARG A 23 11.168 -15.212 -7.224 1.00 0.00 H new ATOM 0 HH22 ARG A 23 12.924 -15.244 -7.419 1.00 0.00 H new ATOM 346 N GLY A 24 12.097 -7.048 -3.827 1.00 0.00 N ATOM 347 CA GLY A 24 12.828 -5.754 -3.710 1.00 0.00 C ATOM 348 C GLY A 24 12.000 -4.637 -4.349 1.00 0.00 C ATOM 349 O GLY A 24 12.529 -3.743 -4.977 1.00 0.00 O ATOM 0 H GLY A 24 11.855 -7.491 -2.941 1.00 0.00 H new ATOM 0 HA2 GLY A 24 13.018 -5.525 -2.661 1.00 0.00 H new ATOM 0 HA3 GLY A 24 13.798 -5.827 -4.201 1.00 0.00 H new ATOM 353 N SER A 25 10.706 -4.681 -4.191 1.00 0.00 N ATOM 354 CA SER A 25 9.848 -3.620 -4.790 1.00 0.00 C ATOM 355 C SER A 25 8.803 -3.149 -3.774 1.00 0.00 C ATOM 356 O SER A 25 8.639 -3.735 -2.722 1.00 0.00 O ATOM 357 CB SER A 25 9.171 -4.287 -5.986 1.00 0.00 C ATOM 358 OG SER A 25 8.805 -3.293 -6.934 1.00 0.00 O ATOM 0 H SER A 25 10.206 -5.404 -3.674 1.00 0.00 H new ATOM 0 HA SER A 25 10.422 -2.742 -5.085 1.00 0.00 H new ATOM 0 HB2 SER A 25 9.846 -5.011 -6.443 1.00 0.00 H new ATOM 0 HB3 SER A 25 8.288 -4.836 -5.659 1.00 0.00 H new ATOM 0 HG SER A 25 8.372 -3.718 -7.703 1.00 0.00 H new ATOM 364 N CYS A 26 8.095 -2.097 -4.081 1.00 0.00 N ATOM 365 CA CYS A 26 7.062 -1.592 -3.136 1.00 0.00 C ATOM 366 C CYS A 26 5.770 -1.272 -3.892 1.00 0.00 C ATOM 367 O CYS A 26 5.662 -0.260 -4.555 1.00 0.00 O ATOM 368 CB CYS A 26 7.666 -0.320 -2.543 1.00 0.00 C ATOM 369 SG CYS A 26 8.515 -0.718 -0.996 1.00 0.00 S ATOM 0 H CYS A 26 8.188 -1.565 -4.947 1.00 0.00 H new ATOM 0 HA CYS A 26 6.807 -2.321 -2.367 1.00 0.00 H new ATOM 0 HB2 CYS A 26 8.366 0.126 -3.250 1.00 0.00 H new ATOM 0 HB3 CYS A 26 6.883 0.416 -2.361 1.00 0.00 H new ATOM 374 N GLN A 27 4.795 -2.132 -3.802 1.00 0.00 N ATOM 375 CA GLN A 27 3.512 -1.882 -4.520 1.00 0.00 C ATOM 376 C GLN A 27 2.427 -1.446 -3.533 1.00 0.00 C ATOM 377 O GLN A 27 2.568 -1.595 -2.336 1.00 0.00 O ATOM 378 CB GLN A 27 3.150 -3.224 -5.158 1.00 0.00 C ATOM 379 CG GLN A 27 4.108 -3.511 -6.316 1.00 0.00 C ATOM 380 CD GLN A 27 3.635 -2.763 -7.563 1.00 0.00 C ATOM 381 OE1 GLN A 27 4.122 -1.692 -7.865 1.00 0.00 O ATOM 382 NE2 GLN A 27 2.698 -3.285 -8.307 1.00 0.00 N ATOM 0 H GLN A 27 4.830 -2.997 -3.263 1.00 0.00 H new ATOM 0 HA GLN A 27 3.601 -1.088 -5.261 1.00 0.00 H new ATOM 0 HB2 GLN A 27 3.210 -4.020 -4.416 1.00 0.00 H new ATOM 0 HB3 GLN A 27 2.122 -3.202 -5.519 1.00 0.00 H new ATOM 0 HG2 GLN A 27 5.119 -3.199 -6.053 1.00 0.00 H new ATOM 0 HG3 GLN A 27 4.147 -4.582 -6.514 1.00 0.00 H new ATOM 0 HE21 GLN A 27 2.288 -4.184 -8.055 1.00 0.00 H new ATOM 0 HE22 GLN A 27 2.376 -2.794 -9.141 1.00 0.00 H new ATOM 391 N CYS A 28 1.348 -0.903 -4.026 1.00 0.00 N ATOM 392 CA CYS A 28 0.254 -0.454 -3.117 1.00 0.00 C ATOM 393 C CYS A 28 -1.108 -0.659 -3.784 1.00 0.00 C ATOM 394 O CYS A 28 -1.212 -0.743 -4.992 1.00 0.00 O ATOM 395 CB CYS A 28 0.522 1.033 -2.886 1.00 0.00 C ATOM 396 SG CYS A 28 2.204 1.253 -2.259 1.00 0.00 S ATOM 0 H CYS A 28 1.176 -0.750 -5.020 1.00 0.00 H new ATOM 0 HA CYS A 28 0.234 -1.016 -2.183 1.00 0.00 H new ATOM 0 HB2 CYS A 28 0.395 1.585 -3.817 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -0.198 1.437 -2.175 1.00 0.00 H new ATOM 401 N ARG A 29 -2.153 -0.740 -3.006 1.00 0.00 N ATOM 402 CA ARG A 29 -3.509 -0.938 -3.595 1.00 0.00 C ATOM 403 C ARG A 29 -4.532 -0.056 -2.873 1.00 0.00 C ATOM 404 O ARG A 29 -4.401 0.225 -1.698 1.00 0.00 O ATOM 405 CB ARG A 29 -3.823 -2.418 -3.373 1.00 0.00 C ATOM 406 CG ARG A 29 -3.405 -3.222 -4.607 1.00 0.00 C ATOM 407 CD ARG A 29 -4.254 -2.798 -5.807 1.00 0.00 C ATOM 408 NE ARG A 29 -4.967 -4.036 -6.228 1.00 0.00 N ATOM 409 CZ ARG A 29 -5.936 -3.970 -7.101 1.00 0.00 C ATOM 410 NH1 ARG A 29 -6.286 -2.817 -7.607 1.00 0.00 N ATOM 411 NH2 ARG A 29 -6.556 -5.058 -7.469 1.00 0.00 N ATOM 0 H ARG A 29 -2.127 -0.678 -1.988 1.00 0.00 H new ATOM 0 HA ARG A 29 -3.546 -0.668 -4.650 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -3.296 -2.784 -2.492 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -4.888 -2.550 -3.184 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -2.349 -3.058 -4.820 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -3.530 -4.288 -4.419 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -4.957 -2.010 -5.535 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -3.632 -2.407 -6.612 1.00 0.00 H new ATOM 0 HE ARG A 29 -4.698 -4.937 -5.834 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -5.802 -1.966 -7.320 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -7.043 -2.768 -8.289 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -6.284 -5.958 -7.075 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -7.313 -5.008 -8.151 1.00 0.00 H new ATOM 425 N ARG A 30 -5.549 0.379 -3.565 1.00 0.00 N ATOM 426 CA ARG A 30 -6.577 1.241 -2.915 1.00 0.00 C ATOM 427 C ARG A 30 -7.889 0.467 -2.746 1.00 0.00 C ATOM 428 O ARG A 30 -7.893 -0.735 -2.577 1.00 0.00 O ATOM 429 CB ARG A 30 -6.770 2.417 -3.874 1.00 0.00 C ATOM 430 CG ARG A 30 -6.640 3.732 -3.105 1.00 0.00 C ATOM 431 CD ARG A 30 -7.507 4.803 -3.772 1.00 0.00 C ATOM 432 NE ARG A 30 -8.166 5.520 -2.646 1.00 0.00 N ATOM 433 CZ ARG A 30 -9.203 6.282 -2.871 1.00 0.00 C ATOM 434 NH1 ARG A 30 -9.667 6.418 -4.084 1.00 0.00 N ATOM 435 NH2 ARG A 30 -9.778 6.909 -1.881 1.00 0.00 N ATOM 0 H ARG A 30 -5.713 0.175 -4.551 1.00 0.00 H new ATOM 0 HA ARG A 30 -6.272 1.569 -1.921 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -6.028 2.375 -4.671 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -7.750 2.356 -4.348 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -6.950 3.592 -2.069 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -5.598 4.053 -3.086 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -6.903 5.482 -4.373 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -8.243 4.356 -4.440 1.00 0.00 H new ATOM 0 HE ARG A 30 -7.807 5.416 -1.697 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -9.220 5.929 -4.859 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -10.477 7.014 -4.256 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -9.418 6.804 -0.933 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -10.588 7.504 -2.056 1.00 0.00 H new ATOM 449 N THR A 31 -9.000 1.149 -2.788 1.00 0.00 N ATOM 450 CA THR A 31 -10.310 0.452 -2.629 1.00 0.00 C ATOM 451 C THR A 31 -11.052 0.408 -3.967 1.00 0.00 C ATOM 452 O THR A 31 -10.529 0.801 -4.992 1.00 0.00 O ATOM 453 CB THR A 31 -11.086 1.294 -1.614 1.00 0.00 C ATOM 454 OG1 THR A 31 -11.002 2.665 -1.976 1.00 0.00 O ATOM 455 CG2 THR A 31 -10.490 1.094 -0.220 1.00 0.00 C ATOM 0 H THR A 31 -9.059 2.158 -2.925 1.00 0.00 H new ATOM 0 HA THR A 31 -10.191 -0.580 -2.298 1.00 0.00 H new ATOM 0 HB THR A 31 -12.131 0.983 -1.607 1.00 0.00 H new ATOM 0 HG1 THR A 31 -11.500 3.206 -1.328 1.00 0.00 H new ATOM 0 HG21 THR A 31 -11.044 1.694 0.502 1.00 0.00 H new ATOM 0 HG22 THR A 31 -10.556 0.042 0.056 1.00 0.00 H new ATOM 0 HG23 THR A 31 -9.445 1.403 -0.223 1.00 0.00 H new ATOM 463 N SER A 32 -12.268 -0.069 -3.967 1.00 0.00 N ATOM 464 CA SER A 32 -13.042 -0.138 -5.240 1.00 0.00 C ATOM 465 C SER A 32 -14.336 0.672 -5.116 1.00 0.00 C ATOM 466 O SER A 32 -15.422 0.156 -5.292 1.00 0.00 O ATOM 467 CB SER A 32 -13.354 -1.620 -5.431 1.00 0.00 C ATOM 468 OG SER A 32 -13.907 -2.143 -4.231 1.00 0.00 O ATOM 0 H SER A 32 -12.758 -0.413 -3.142 1.00 0.00 H new ATOM 0 HA SER A 32 -12.489 0.275 -6.084 1.00 0.00 H new ATOM 0 HB2 SER A 32 -14.055 -1.752 -6.255 1.00 0.00 H new ATOM 0 HB3 SER A 32 -12.446 -2.163 -5.694 1.00 0.00 H new ATOM 0 HG SER A 32 -14.110 -3.094 -4.352 1.00 0.00 H new ATOM 474 N GLY A 33 -14.228 1.938 -4.817 1.00 0.00 N ATOM 475 CA GLY A 33 -15.449 2.779 -4.683 1.00 0.00 C ATOM 476 C GLY A 33 -15.054 4.191 -4.248 1.00 0.00 C ATOM 477 O GLY A 33 -15.112 5.083 -5.078 1.00 0.00 O ATOM 478 OXT GLY A 33 -14.700 4.356 -3.093 1.00 0.00 O ATOM 0 H GLY A 33 -13.346 2.426 -4.660 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -15.983 2.816 -5.632 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -16.128 2.339 -3.952 1.00 0.00 H new TER 482 GLY A 33