USER MOD reduce.3.24.130724 H: found=0, std=0, add=233, rem=0, adj=6 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+ -176:sc= -0.09 (180deg=-0.115) USER MOD Single : A 3 ASN : amide:sc= -0.509 K(o=-0.51,f=-12!) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= -6.9! C(o=-6.9!,f=-8.2!) 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= -0.0547 X(o=-0.055,f=-0.027) USER MOD Single : A 31 THR OG1 : rot 180:sc= 0.0314 USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 15.462 -6.188 -0.002 1.00 0.00 N ATOM 2 CA ALA A 1 15.959 -4.811 0.280 1.00 0.00 C ATOM 3 C ALA A 1 14.780 -3.858 0.501 1.00 0.00 C ATOM 4 O ALA A 1 14.953 -2.721 0.891 1.00 0.00 O ATOM 5 CB ALA A 1 16.747 -4.409 -0.967 1.00 0.00 C ATOM 0 H1 ALA A 1 16.269 -6.839 -0.083 1.00 0.00 H new ATOM 0 H2 ALA A 1 14.843 -6.499 0.774 1.00 0.00 H new ATOM 0 H3 ALA A 1 14.927 -6.188 -0.894 1.00 0.00 H new ATOM 0 HA ALA A 1 16.573 -4.771 1.180 1.00 0.00 H new ATOM 0 HB1 ALA A 1 17.146 -3.403 -0.836 1.00 0.00 H new ATOM 0 HB2 ALA A 1 17.569 -5.109 -1.119 1.00 0.00 H new ATOM 0 HB3 ALA A 1 16.088 -4.428 -1.835 1.00 0.00 H new ATOM 13 N CYS A 2 13.583 -4.314 0.253 1.00 0.00 N ATOM 14 CA CYS A 2 12.395 -3.433 0.449 1.00 0.00 C ATOM 15 C CYS A 2 11.810 -3.636 1.851 1.00 0.00 C ATOM 16 O CYS A 2 11.626 -4.749 2.302 1.00 0.00 O ATOM 17 CB CYS A 2 11.397 -3.871 -0.627 1.00 0.00 C ATOM 18 SG CYS A 2 10.675 -5.471 -0.183 1.00 0.00 S ATOM 0 H CYS A 2 13.375 -5.257 -0.076 1.00 0.00 H new ATOM 0 HA CYS A 2 12.644 -2.375 0.364 1.00 0.00 H new ATOM 0 HB2 CYS A 2 10.610 -3.124 -0.732 1.00 0.00 H new ATOM 0 HB3 CYS A 2 11.898 -3.944 -1.592 1.00 0.00 H new ATOM 23 N ASN A 3 11.517 -2.568 2.541 1.00 0.00 N ATOM 24 CA ASN A 3 10.946 -2.701 3.912 1.00 0.00 C ATOM 25 C ASN A 3 9.429 -2.493 3.877 1.00 0.00 C ATOM 26 O ASN A 3 8.941 -1.488 3.398 1.00 0.00 O ATOM 27 CB ASN A 3 11.620 -1.598 4.729 1.00 0.00 C ATOM 28 CG ASN A 3 11.138 -1.667 6.179 1.00 0.00 C ATOM 29 OD1 ASN A 3 10.475 -0.768 6.655 1.00 0.00 O ATOM 30 ND2 ASN A 3 11.444 -2.706 6.908 1.00 0.00 N ATOM 0 H ASN A 3 11.648 -1.610 2.216 1.00 0.00 H new ATOM 0 HA ASN A 3 11.120 -3.689 4.338 1.00 0.00 H new ATOM 0 HB2 ASN A 3 12.703 -1.712 4.689 1.00 0.00 H new ATOM 0 HB3 ASN A 3 11.387 -0.622 4.304 1.00 0.00 H new ATOM 0 HD21 ASN A 3 11.126 -2.762 7.876 1.00 0.00 H new ATOM 0 HD22 ASN A 3 12.001 -3.462 6.510 1.00 0.00 H new ATOM 37 N ASP A 4 8.679 -3.435 4.380 1.00 0.00 N ATOM 38 CA ASP A 4 7.195 -3.289 4.375 1.00 0.00 C ATOM 39 C ASP A 4 6.769 -2.143 5.296 1.00 0.00 C ATOM 40 O ASP A 4 5.811 -1.444 5.032 1.00 0.00 O ATOM 41 CB ASP A 4 6.664 -4.624 4.900 1.00 0.00 C ATOM 42 CG ASP A 4 7.266 -5.770 4.084 1.00 0.00 C ATOM 43 OD1 ASP A 4 8.432 -6.067 4.285 1.00 0.00 O ATOM 44 OD2 ASP A 4 6.548 -6.331 3.271 1.00 0.00 O ATOM 0 H ASP A 4 9.029 -4.299 4.794 1.00 0.00 H new ATOM 0 HA ASP A 4 6.808 -3.057 3.383 1.00 0.00 H new ATOM 0 HB2 ASP A 4 6.920 -4.740 5.953 1.00 0.00 H new ATOM 0 HB3 ASP A 4 5.576 -4.647 4.832 1.00 0.00 H new ATOM 49 N ARG A 5 7.474 -1.943 6.377 1.00 0.00 N ATOM 50 CA ARG A 5 7.108 -0.841 7.312 1.00 0.00 C ATOM 51 C ARG A 5 7.222 0.511 6.603 1.00 0.00 C ATOM 52 O ARG A 5 6.286 1.285 6.568 1.00 0.00 O ATOM 53 CB ARG A 5 8.120 -0.936 8.454 1.00 0.00 C ATOM 54 CG ARG A 5 7.503 -1.711 9.620 1.00 0.00 C ATOM 55 CD ARG A 5 6.721 -0.749 10.516 1.00 0.00 C ATOM 56 NE ARG A 5 7.672 -0.373 11.599 1.00 0.00 N ATOM 57 CZ ARG A 5 7.938 -1.215 12.561 1.00 0.00 C ATOM 58 NH1 ARG A 5 7.376 -2.395 12.577 1.00 0.00 N ATOM 59 NH2 ARG A 5 8.769 -0.879 13.509 1.00 0.00 N ATOM 0 H ARG A 5 8.287 -2.495 6.653 1.00 0.00 H new ATOM 0 HA ARG A 5 6.082 -0.926 7.671 1.00 0.00 H new ATOM 0 HB2 ARG A 5 9.026 -1.435 8.111 1.00 0.00 H new ATOM 0 HB3 ARG A 5 8.411 0.063 8.780 1.00 0.00 H new ATOM 0 HG2 ARG A 5 6.842 -2.491 9.243 1.00 0.00 H new ATOM 0 HG3 ARG A 5 8.285 -2.206 10.196 1.00 0.00 H new ATOM 0 HD2 ARG A 5 6.390 0.128 9.960 1.00 0.00 H new ATOM 0 HD3 ARG A 5 5.828 -1.225 10.922 1.00 0.00 H new ATOM 0 HE ARG A 5 8.117 0.545 11.589 1.00 0.00 H new ATOM 0 HH11 ARG A 5 6.727 -2.661 11.836 1.00 0.00 H new ATOM 0 HH12 ARG A 5 7.586 -3.050 13.330 1.00 0.00 H new ATOM 0 HH21 ARG A 5 9.210 0.041 13.498 1.00 0.00 H new ATOM 0 HH22 ARG A 5 8.977 -1.536 14.261 1.00 0.00 H new ATOM 73 N ASP A 6 8.360 0.799 6.033 1.00 0.00 N ATOM 74 CA ASP A 6 8.529 2.098 5.323 1.00 0.00 C ATOM 75 C ASP A 6 7.892 2.023 3.933 1.00 0.00 C ATOM 76 O ASP A 6 7.945 2.961 3.162 1.00 0.00 O ATOM 77 CB ASP A 6 10.039 2.299 5.213 1.00 0.00 C ATOM 78 CG ASP A 6 10.540 3.090 6.424 1.00 0.00 C ATOM 79 OD1 ASP A 6 10.183 4.251 6.535 1.00 0.00 O ATOM 80 OD2 ASP A 6 11.270 2.521 7.217 1.00 0.00 O ATOM 0 H ASP A 6 9.179 0.191 6.028 1.00 0.00 H new ATOM 0 HA ASP A 6 8.049 2.923 5.849 1.00 0.00 H new ATOM 0 HB2 ASP A 6 10.542 1.333 5.163 1.00 0.00 H new ATOM 0 HB3 ASP A 6 10.279 2.832 4.293 1.00 0.00 H new ATOM 85 N CYS A 7 7.287 0.912 3.608 1.00 0.00 N ATOM 86 CA CYS A 7 6.646 0.775 2.270 1.00 0.00 C ATOM 87 C CYS A 7 5.155 1.115 2.366 1.00 0.00 C ATOM 88 O CYS A 7 4.600 1.762 1.501 1.00 0.00 O ATOM 89 CB CYS A 7 6.839 -0.693 1.887 1.00 0.00 C ATOM 90 SG CYS A 7 5.851 -1.067 0.418 1.00 0.00 S ATOM 0 H CYS A 7 7.209 0.094 4.212 1.00 0.00 H new ATOM 0 HA CYS A 7 7.080 1.448 1.530 1.00 0.00 H new ATOM 0 HB2 CYS A 7 7.892 -0.893 1.691 1.00 0.00 H new ATOM 0 HB3 CYS A 7 6.540 -1.338 2.713 1.00 0.00 H new ATOM 95 N SER A 8 4.508 0.686 3.413 1.00 0.00 N ATOM 96 CA SER A 8 3.055 0.986 3.567 1.00 0.00 C ATOM 97 C SER A 8 2.869 2.348 4.240 1.00 0.00 C ATOM 98 O SER A 8 1.951 3.084 3.933 1.00 0.00 O ATOM 99 CB SER A 8 2.510 -0.132 4.454 1.00 0.00 C ATOM 100 OG SER A 8 1.098 -0.005 4.554 1.00 0.00 O ATOM 0 H SER A 8 4.921 0.141 4.169 1.00 0.00 H new ATOM 0 HA SER A 8 2.537 1.031 2.609 1.00 0.00 H new ATOM 0 HB2 SER A 8 2.771 -1.104 4.035 1.00 0.00 H new ATOM 0 HB3 SER A 8 2.963 -0.080 5.444 1.00 0.00 H new ATOM 0 HG SER A 8 0.744 -0.722 5.121 1.00 0.00 H new ATOM 106 N LEU A 9 3.735 2.692 5.154 1.00 0.00 N ATOM 107 CA LEU A 9 3.607 4.007 5.844 1.00 0.00 C ATOM 108 C LEU A 9 3.569 5.138 4.813 1.00 0.00 C ATOM 109 O LEU A 9 2.731 6.016 4.872 1.00 0.00 O ATOM 110 CB LEU A 9 4.857 4.122 6.717 1.00 0.00 C ATOM 111 CG LEU A 9 4.444 4.321 8.176 1.00 0.00 C ATOM 112 CD1 LEU A 9 5.691 4.327 9.063 1.00 0.00 C ATOM 113 CD2 LEU A 9 3.711 5.657 8.318 1.00 0.00 C ATOM 0 H LEU A 9 4.525 2.120 5.453 1.00 0.00 H new ATOM 0 HA LEU A 9 2.692 4.078 6.433 1.00 0.00 H new ATOM 0 HB2 LEU A 9 5.465 3.223 6.620 1.00 0.00 H new ATOM 0 HB3 LEU A 9 5.470 4.959 6.384 1.00 0.00 H new ATOM 0 HG LEU A 9 3.785 3.509 8.482 1.00 0.00 H new ATOM 0 HD11 LEU A 9 5.397 4.469 10.103 1.00 0.00 H new ATOM 0 HD12 LEU A 9 6.215 3.377 8.960 1.00 0.00 H new ATOM 0 HD13 LEU A 9 6.350 5.140 8.758 1.00 0.00 H new ATOM 0 HD21 LEU A 9 3.415 5.801 9.357 1.00 0.00 H new ATOM 0 HD22 LEU A 9 4.371 6.469 8.013 1.00 0.00 H new ATOM 0 HD23 LEU A 9 2.823 5.654 7.685 1.00 0.00 H new ATOM 125 N ASP A 10 4.469 5.122 3.869 1.00 0.00 N ATOM 126 CA ASP A 10 4.484 6.195 2.833 1.00 0.00 C ATOM 127 C ASP A 10 3.214 6.123 1.982 1.00 0.00 C ATOM 128 O ASP A 10 2.684 7.130 1.555 1.00 0.00 O ATOM 129 CB ASP A 10 5.721 5.906 1.981 1.00 0.00 C ATOM 130 CG ASP A 10 6.678 7.096 2.050 1.00 0.00 C ATOM 131 OD1 ASP A 10 6.199 8.218 2.043 1.00 0.00 O ATOM 132 OD2 ASP A 10 7.875 6.867 2.109 1.00 0.00 O ATOM 0 H ASP A 10 5.195 4.413 3.769 1.00 0.00 H new ATOM 0 HA ASP A 10 4.517 7.193 3.270 1.00 0.00 H new ATOM 0 HB2 ASP A 10 6.219 5.004 2.338 1.00 0.00 H new ATOM 0 HB3 ASP A 10 5.428 5.721 0.947 1.00 0.00 H new ATOM 137 N CYS A 11 2.720 4.940 1.732 1.00 0.00 N ATOM 138 CA CYS A 11 1.484 4.808 0.909 1.00 0.00 C ATOM 139 C CYS A 11 0.272 5.318 1.693 1.00 0.00 C ATOM 140 O CYS A 11 -0.603 5.964 1.151 1.00 0.00 O ATOM 141 CB CYS A 11 1.350 3.313 0.624 1.00 0.00 C ATOM 142 SG CYS A 11 0.569 3.078 -0.992 1.00 0.00 S ATOM 0 H CYS A 11 3.118 4.061 2.062 1.00 0.00 H new ATOM 0 HA CYS A 11 1.537 5.391 -0.010 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.332 2.839 0.638 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.754 2.835 1.401 1.00 0.00 H new ATOM 147 N ILE A 12 0.216 5.039 2.967 1.00 0.00 N ATOM 148 CA ILE A 12 -0.938 5.516 3.781 1.00 0.00 C ATOM 149 C ILE A 12 -0.955 7.046 3.810 1.00 0.00 C ATOM 150 O ILE A 12 -2.000 7.665 3.803 1.00 0.00 O ATOM 151 CB ILE A 12 -0.698 4.950 5.181 1.00 0.00 C ATOM 152 CG1 ILE A 12 -0.979 3.446 5.175 1.00 0.00 C ATOM 153 CG2 ILE A 12 -1.635 5.636 6.178 1.00 0.00 C ATOM 154 CD1 ILE A 12 -0.254 2.783 6.349 1.00 0.00 C ATOM 0 H ILE A 12 0.917 4.503 3.478 1.00 0.00 H new ATOM 0 HA ILE A 12 -1.897 5.193 3.376 1.00 0.00 H new ATOM 0 HB ILE A 12 0.337 5.129 5.472 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -2.052 3.266 5.248 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -0.646 3.007 4.234 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -1.463 5.232 7.176 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -1.440 6.708 6.182 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -2.670 5.457 5.887 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -0.455 1.712 6.343 1.00 0.00 H new ATOM 0 HD12 ILE A 12 0.819 2.951 6.256 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -0.609 3.214 7.286 1.00 0.00 H new ATOM 166 N MET A 13 0.197 7.658 3.830 1.00 0.00 N ATOM 167 CA MET A 13 0.250 9.147 3.845 1.00 0.00 C ATOM 168 C MET A 13 -0.019 9.688 2.440 1.00 0.00 C ATOM 169 O MET A 13 -0.512 10.786 2.267 1.00 0.00 O ATOM 170 CB MET A 13 1.673 9.492 4.290 1.00 0.00 C ATOM 171 CG MET A 13 1.627 10.232 5.628 1.00 0.00 C ATOM 172 SD MET A 13 0.827 11.840 5.401 1.00 0.00 S ATOM 173 CE MET A 13 1.587 12.673 6.817 1.00 0.00 C ATOM 0 H MET A 13 1.104 7.191 3.837 1.00 0.00 H new ATOM 0 HA MET A 13 -0.497 9.584 4.508 1.00 0.00 H new ATOM 0 HB2 MET A 13 2.265 8.582 4.386 1.00 0.00 H new ATOM 0 HB3 MET A 13 2.160 10.111 3.537 1.00 0.00 H new ATOM 0 HG2 MET A 13 1.080 9.642 6.363 1.00 0.00 H new ATOM 0 HG3 MET A 13 2.637 10.368 6.016 1.00 0.00 H new ATOM 0 HE1 MET A 13 1.228 13.701 6.870 1.00 0.00 H new ATOM 0 HE2 MET A 13 1.321 12.147 7.734 1.00 0.00 H new ATOM 0 HE3 MET A 13 2.671 12.673 6.700 1.00 0.00 H new ATOM 183 N LYS A 14 0.298 8.920 1.434 1.00 0.00 N ATOM 184 CA LYS A 14 0.059 9.379 0.036 1.00 0.00 C ATOM 185 C LYS A 14 -1.444 9.425 -0.249 1.00 0.00 C ATOM 186 O LYS A 14 -1.908 10.195 -1.067 1.00 0.00 O ATOM 187 CB LYS A 14 0.738 8.330 -0.845 1.00 0.00 C ATOM 188 CG LYS A 14 2.211 8.695 -1.034 1.00 0.00 C ATOM 189 CD LYS A 14 2.529 8.781 -2.528 1.00 0.00 C ATOM 190 CE LYS A 14 2.721 10.246 -2.926 1.00 0.00 C ATOM 191 NZ LYS A 14 1.690 10.499 -3.969 1.00 0.00 N ATOM 0 H LYS A 14 0.713 7.992 1.520 1.00 0.00 H new ATOM 0 HA LYS A 14 0.451 10.380 -0.146 1.00 0.00 H new ATOM 0 HB2 LYS A 14 0.653 7.345 -0.386 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.239 8.275 -1.813 1.00 0.00 H new ATOM 0 HG2 LYS A 14 2.425 9.648 -0.551 1.00 0.00 H new ATOM 0 HG3 LYS A 14 2.846 7.947 -0.559 1.00 0.00 H new ATOM 0 HD2 LYS A 14 3.431 8.211 -2.752 1.00 0.00 H new ATOM 0 HD3 LYS A 14 1.720 8.338 -3.109 1.00 0.00 H new ATOM 0 HE2 LYS A 14 2.588 10.908 -2.071 1.00 0.00 H new ATOM 0 HE3 LYS A 14 3.725 10.422 -3.312 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 1.758 11.485 -4.293 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 1.846 9.859 -4.774 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 0.744 10.330 -3.570 1.00 0.00 H new ATOM 205 N GLY A 15 -2.208 8.607 0.420 1.00 0.00 N ATOM 206 CA GLY A 15 -3.679 8.602 0.190 1.00 0.00 C ATOM 207 C GLY A 15 -4.128 7.204 -0.244 1.00 0.00 C ATOM 208 O GLY A 15 -5.248 7.009 -0.673 1.00 0.00 O ATOM 0 H GLY A 15 -1.876 7.941 1.117 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -4.200 8.896 1.101 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -3.940 9.332 -0.576 1.00 0.00 H new ATOM 212 N TYR A 16 -3.264 6.231 -0.136 1.00 0.00 N ATOM 213 CA TYR A 16 -3.648 4.850 -0.545 1.00 0.00 C ATOM 214 C TYR A 16 -4.171 4.064 0.661 1.00 0.00 C ATOM 215 O TYR A 16 -4.544 4.631 1.668 1.00 0.00 O ATOM 216 CB TYR A 16 -2.359 4.223 -1.077 1.00 0.00 C ATOM 217 CG TYR A 16 -2.046 4.798 -2.436 1.00 0.00 C ATOM 218 CD1 TYR A 16 -1.414 6.043 -2.542 1.00 0.00 C ATOM 219 CD2 TYR A 16 -2.389 4.088 -3.593 1.00 0.00 C ATOM 220 CE1 TYR A 16 -1.124 6.578 -3.803 1.00 0.00 C ATOM 221 CE2 TYR A 16 -2.099 4.622 -4.855 1.00 0.00 C ATOM 222 CZ TYR A 16 -1.467 5.867 -4.959 1.00 0.00 C ATOM 223 OH TYR A 16 -1.182 6.393 -6.203 1.00 0.00 O ATOM 0 H TYR A 16 -2.312 6.332 0.216 1.00 0.00 H new ATOM 0 HA TYR A 16 -4.442 4.847 -1.292 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -1.536 4.418 -0.389 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -2.469 3.141 -1.144 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -1.150 6.591 -1.650 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -2.877 3.128 -3.512 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -0.636 7.538 -3.884 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -2.363 4.074 -5.747 1.00 0.00 H new ATOM 0 HH TYR A 16 -1.485 5.772 -6.898 1.00 0.00 H new ATOM 233 N ASN A 17 -4.203 2.763 0.565 1.00 0.00 N ATOM 234 CA ASN A 17 -4.704 1.943 1.704 1.00 0.00 C ATOM 235 C ASN A 17 -3.609 0.993 2.199 1.00 0.00 C ATOM 236 O ASN A 17 -3.307 0.936 3.375 1.00 0.00 O ATOM 237 CB ASN A 17 -5.880 1.151 1.131 1.00 0.00 C ATOM 238 CG ASN A 17 -6.930 0.937 2.222 1.00 0.00 C ATOM 239 OD1 ASN A 17 -7.430 -0.158 2.394 1.00 0.00 O ATOM 240 ND2 ASN A 17 -7.290 1.943 2.971 1.00 0.00 N ATOM 0 H ASN A 17 -3.904 2.232 -0.253 1.00 0.00 H new ATOM 0 HA ASN A 17 -4.998 2.556 2.556 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -6.318 1.688 0.290 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -5.534 0.190 0.751 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -7.991 1.811 3.700 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -6.871 2.862 2.827 1.00 0.00 H new ATOM 247 N PHE A 18 -3.015 0.245 1.310 1.00 0.00 N ATOM 248 CA PHE A 18 -1.943 -0.704 1.729 1.00 0.00 C ATOM 249 C PHE A 18 -1.106 -1.122 0.518 1.00 0.00 C ATOM 250 O PHE A 18 -1.556 -1.060 -0.608 1.00 0.00 O ATOM 251 CB PHE A 18 -2.681 -1.914 2.307 1.00 0.00 C ATOM 252 CG PHE A 18 -3.854 -2.267 1.424 1.00 0.00 C ATOM 253 CD1 PHE A 18 -3.637 -2.899 0.194 1.00 0.00 C ATOM 254 CD2 PHE A 18 -5.156 -1.960 1.834 1.00 0.00 C ATOM 255 CE1 PHE A 18 -4.724 -3.225 -0.627 1.00 0.00 C ATOM 256 CE2 PHE A 18 -6.243 -2.285 1.014 1.00 0.00 C ATOM 257 CZ PHE A 18 -6.027 -2.918 -0.217 1.00 0.00 C ATOM 0 H PHE A 18 -3.225 0.249 0.312 1.00 0.00 H new ATOM 0 HA PHE A 18 -1.261 -0.258 2.453 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -2.002 -2.764 2.383 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -3.028 -1.692 3.316 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -2.632 -3.135 -0.122 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -5.322 -1.472 2.783 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -4.557 -3.713 -1.576 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -7.248 -2.048 1.330 1.00 0.00 H new ATOM 0 HZ PHE A 18 -6.866 -3.169 -0.850 1.00 0.00 H new ATOM 267 N GLY A 19 0.108 -1.548 0.738 1.00 0.00 N ATOM 268 CA GLY A 19 0.966 -1.969 -0.407 1.00 0.00 C ATOM 269 C GLY A 19 1.528 -3.367 -0.143 1.00 0.00 C ATOM 270 O GLY A 19 0.913 -4.182 0.516 1.00 0.00 O ATOM 0 H GLY A 19 0.542 -1.623 1.658 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.385 -1.968 -1.329 1.00 0.00 H new ATOM 0 HA3 GLY A 19 1.781 -1.259 -0.544 1.00 0.00 H new ATOM 274 N LYS A 20 2.695 -3.652 -0.655 1.00 0.00 N ATOM 275 CA LYS A 20 3.299 -4.997 -0.434 1.00 0.00 C ATOM 276 C LYS A 20 4.709 -5.047 -1.029 1.00 0.00 C ATOM 277 O LYS A 20 5.023 -4.338 -1.963 1.00 0.00 O ATOM 278 CB LYS A 20 2.374 -5.971 -1.167 1.00 0.00 C ATOM 279 CG LYS A 20 2.731 -7.406 -0.776 1.00 0.00 C ATOM 280 CD LYS A 20 2.209 -8.372 -1.841 1.00 0.00 C ATOM 281 CE LYS A 20 2.854 -9.746 -1.646 1.00 0.00 C ATOM 282 NZ LYS A 20 1.716 -10.670 -1.381 1.00 0.00 N ATOM 0 H LYS A 20 3.256 -3.011 -1.217 1.00 0.00 H new ATOM 0 HA LYS A 20 3.392 -5.240 0.625 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.335 -5.762 -0.914 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.472 -5.841 -2.245 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.812 -7.508 -0.676 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.297 -7.648 0.194 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.124 -8.455 -1.771 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.436 -7.990 -2.836 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.412 -10.050 -2.532 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.558 -9.737 -0.814 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.078 -11.634 -1.236 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.208 -10.359 -0.528 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.066 -10.662 -2.193 1.00 0.00 H new ATOM 296 N CYS A 21 5.560 -5.881 -0.495 1.00 0.00 N ATOM 297 CA CYS A 21 6.947 -5.975 -1.032 1.00 0.00 C ATOM 298 C CYS A 21 7.022 -7.043 -2.126 1.00 0.00 C ATOM 299 O CYS A 21 6.584 -8.163 -1.946 1.00 0.00 O ATOM 300 CB CYS A 21 7.809 -6.376 0.166 1.00 0.00 C ATOM 301 SG CYS A 21 8.886 -4.996 0.625 1.00 0.00 S ATOM 0 H CYS A 21 5.355 -6.500 0.289 1.00 0.00 H new ATOM 0 HA CYS A 21 7.279 -5.038 -1.480 1.00 0.00 H new ATOM 0 HB2 CYS A 21 7.174 -6.651 1.008 1.00 0.00 H new ATOM 0 HB3 CYS A 21 8.408 -7.252 -0.081 1.00 0.00 H new ATOM 306 N VAL A 22 7.574 -6.706 -3.260 1.00 0.00 N ATOM 307 CA VAL A 22 7.677 -7.701 -4.366 1.00 0.00 C ATOM 308 C VAL A 22 9.137 -8.116 -4.565 1.00 0.00 C ATOM 309 O VAL A 22 9.906 -7.430 -5.209 1.00 0.00 O ATOM 310 CB VAL A 22 7.150 -6.974 -5.603 1.00 0.00 C ATOM 311 CG1 VAL A 22 7.269 -7.889 -6.823 1.00 0.00 C ATOM 312 CG2 VAL A 22 5.682 -6.599 -5.388 1.00 0.00 C ATOM 0 H VAL A 22 7.958 -5.784 -3.469 1.00 0.00 H new ATOM 0 HA VAL A 22 7.113 -8.611 -4.160 1.00 0.00 H new ATOM 0 HB VAL A 22 7.736 -6.070 -5.769 1.00 0.00 H new ATOM 0 HG11 VAL A 22 6.893 -7.370 -7.705 1.00 0.00 H new ATOM 0 HG12 VAL A 22 8.315 -8.156 -6.977 1.00 0.00 H new ATOM 0 HG13 VAL A 22 6.684 -8.794 -6.658 1.00 0.00 H new ATOM 0 HG21 VAL A 22 5.306 -6.081 -6.270 1.00 0.00 H new ATOM 0 HG22 VAL A 22 5.096 -7.503 -5.221 1.00 0.00 H new ATOM 0 HG23 VAL A 22 5.597 -5.946 -4.519 1.00 0.00 H new ATOM 322 N ARG A 23 9.527 -9.234 -4.015 1.00 0.00 N ATOM 323 CA ARG A 23 10.940 -9.688 -4.172 1.00 0.00 C ATOM 324 C ARG A 23 11.896 -8.640 -3.601 1.00 0.00 C ATOM 325 O ARG A 23 12.317 -8.722 -2.464 1.00 0.00 O ATOM 326 CB ARG A 23 11.143 -9.838 -5.681 1.00 0.00 C ATOM 327 CG ARG A 23 11.074 -11.319 -6.060 1.00 0.00 C ATOM 328 CD ARG A 23 9.644 -11.829 -5.876 1.00 0.00 C ATOM 329 NE ARG A 23 9.782 -13.078 -5.077 1.00 0.00 N ATOM 330 CZ ARG A 23 10.284 -14.154 -5.621 1.00 0.00 C ATOM 331 NH1 ARG A 23 10.661 -14.143 -6.873 1.00 0.00 N ATOM 332 NH2 ARG A 23 10.408 -15.244 -4.916 1.00 0.00 N ATOM 0 H ARG A 23 8.930 -9.852 -3.465 1.00 0.00 H new ATOM 0 HA ARG A 23 11.137 -10.620 -3.642 1.00 0.00 H new ATOM 0 HB2 ARG A 23 10.378 -9.278 -6.219 1.00 0.00 H new ATOM 0 HB3 ARG A 23 12.107 -9.422 -5.972 1.00 0.00 H new ATOM 0 HG2 ARG A 23 11.389 -11.455 -7.094 1.00 0.00 H new ATOM 0 HG3 ARG A 23 11.759 -11.896 -5.439 1.00 0.00 H new ATOM 0 HD2 ARG A 23 9.026 -11.095 -5.358 1.00 0.00 H new ATOM 0 HD3 ARG A 23 9.168 -12.025 -6.837 1.00 0.00 H new ATOM 0 HE ARG A 23 9.484 -13.093 -4.102 1.00 0.00 H new ATOM 0 HH11 ARG A 23 10.563 -13.292 -7.428 1.00 0.00 H new ATOM 0 HH12 ARG A 23 11.053 -14.985 -7.295 1.00 0.00 H new ATOM 0 HH21 ARG A 23 10.113 -15.256 -3.940 1.00 0.00 H new ATOM 0 HH22 ARG A 23 10.800 -16.084 -5.341 1.00 0.00 H new ATOM 346 N GLY A 24 12.241 -7.653 -4.381 1.00 0.00 N ATOM 347 CA GLY A 24 13.168 -6.597 -3.884 1.00 0.00 C ATOM 348 C GLY A 24 12.530 -5.223 -4.082 1.00 0.00 C ATOM 349 O GLY A 24 13.191 -4.206 -4.021 1.00 0.00 O ATOM 0 H GLY A 24 11.921 -7.532 -5.342 1.00 0.00 H new ATOM 0 HA2 GLY A 24 13.388 -6.759 -2.829 1.00 0.00 H new ATOM 0 HA3 GLY A 24 14.116 -6.650 -4.419 1.00 0.00 H new ATOM 353 N SER A 25 11.248 -5.184 -4.321 1.00 0.00 N ATOM 354 CA SER A 25 10.564 -3.874 -4.521 1.00 0.00 C ATOM 355 C SER A 25 9.309 -3.799 -3.651 1.00 0.00 C ATOM 356 O SER A 25 9.136 -4.570 -2.727 1.00 0.00 O ATOM 357 CB SER A 25 10.193 -3.844 -6.002 1.00 0.00 C ATOM 358 OG SER A 25 10.467 -2.552 -6.531 1.00 0.00 O ATOM 0 H SER A 25 10.644 -6.003 -4.387 1.00 0.00 H new ATOM 0 HA SER A 25 11.195 -3.030 -4.243 1.00 0.00 H new ATOM 0 HB2 SER A 25 10.760 -4.600 -6.546 1.00 0.00 H new ATOM 0 HB3 SER A 25 9.138 -4.085 -6.129 1.00 0.00 H new ATOM 0 HG SER A 25 10.231 -2.531 -7.482 1.00 0.00 H new ATOM 364 N CYS A 26 8.429 -2.880 -3.937 1.00 0.00 N ATOM 365 CA CYS A 26 7.185 -2.762 -3.126 1.00 0.00 C ATOM 366 C CYS A 26 6.098 -2.034 -3.922 1.00 0.00 C ATOM 367 O CYS A 26 6.339 -1.006 -4.522 1.00 0.00 O ATOM 368 CB CYS A 26 7.587 -1.947 -1.897 1.00 0.00 C ATOM 369 SG CYS A 26 6.795 -2.641 -0.425 1.00 0.00 S ATOM 0 H CYS A 26 8.517 -2.206 -4.697 1.00 0.00 H new ATOM 0 HA CYS A 26 6.778 -3.736 -2.853 1.00 0.00 H new ATOM 0 HB2 CYS A 26 8.671 -1.958 -1.779 1.00 0.00 H new ATOM 0 HB3 CYS A 26 7.291 -0.906 -2.025 1.00 0.00 H new ATOM 374 N GLN A 27 4.903 -2.563 -3.932 1.00 0.00 N ATOM 375 CA GLN A 27 3.802 -1.901 -4.691 1.00 0.00 C ATOM 376 C GLN A 27 2.789 -1.281 -3.725 1.00 0.00 C ATOM 377 O GLN A 27 2.988 -1.269 -2.527 1.00 0.00 O ATOM 378 CB GLN A 27 3.151 -3.024 -5.501 1.00 0.00 C ATOM 379 CG GLN A 27 3.956 -3.267 -6.779 1.00 0.00 C ATOM 380 CD GLN A 27 3.588 -2.211 -7.823 1.00 0.00 C ATOM 381 OE1 GLN A 27 4.408 -1.395 -8.193 1.00 0.00 O ATOM 382 NE2 GLN A 27 2.379 -2.192 -8.315 1.00 0.00 N ATOM 0 H GLN A 27 4.642 -3.423 -3.449 1.00 0.00 H new ATOM 0 HA GLN A 27 4.166 -1.095 -5.328 1.00 0.00 H new ATOM 0 HB2 GLN A 27 3.108 -3.937 -4.907 1.00 0.00 H new ATOM 0 HB3 GLN A 27 2.124 -2.758 -5.751 1.00 0.00 H new ATOM 0 HG2 GLN A 27 5.023 -3.223 -6.563 1.00 0.00 H new ATOM 0 HG3 GLN A 27 3.750 -4.265 -7.167 1.00 0.00 H new ATOM 0 HE21 GLN A 27 1.691 -2.878 -8.004 1.00 0.00 H new ATOM 0 HE22 GLN A 27 2.122 -1.492 -9.011 1.00 0.00 H new ATOM 391 N CYS A 28 1.705 -0.766 -4.238 1.00 0.00 N ATOM 392 CA CYS A 28 0.680 -0.147 -3.349 1.00 0.00 C ATOM 393 C CYS A 28 -0.728 -0.497 -3.841 1.00 0.00 C ATOM 394 O CYS A 28 -0.942 -0.747 -5.011 1.00 0.00 O ATOM 395 CB CYS A 28 0.925 1.357 -3.448 1.00 0.00 C ATOM 396 SG CYS A 28 1.868 1.910 -2.006 1.00 0.00 S ATOM 0 H CYS A 28 1.485 -0.747 -5.234 1.00 0.00 H new ATOM 0 HA CYS A 28 0.755 -0.504 -2.322 1.00 0.00 H new ATOM 0 HB2 CYS A 28 1.470 1.588 -4.363 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -0.025 1.889 -3.500 1.00 0.00 H new ATOM 401 N ARG A 29 -1.688 -0.518 -2.956 1.00 0.00 N ATOM 402 CA ARG A 29 -3.080 -0.853 -3.375 1.00 0.00 C ATOM 403 C ARG A 29 -4.089 -0.027 -2.573 1.00 0.00 C ATOM 404 O ARG A 29 -3.952 0.150 -1.377 1.00 0.00 O ATOM 405 CB ARG A 29 -3.240 -2.342 -3.064 1.00 0.00 C ATOM 406 CG ARG A 29 -2.328 -3.158 -3.982 1.00 0.00 C ATOM 407 CD ARG A 29 -2.788 -3.000 -5.432 1.00 0.00 C ATOM 408 NE ARG A 29 -2.791 -4.381 -5.989 1.00 0.00 N ATOM 409 CZ ARG A 29 -2.812 -4.570 -7.281 1.00 0.00 C ATOM 410 NH1 ARG A 29 -2.829 -3.545 -8.093 1.00 0.00 N ATOM 411 NH2 ARG A 29 -2.816 -5.781 -7.763 1.00 0.00 N ATOM 0 H ARG A 29 -1.569 -0.318 -1.963 1.00 0.00 H new ATOM 0 HA ARG A 29 -3.257 -0.634 -4.428 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -2.990 -2.535 -2.021 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -4.278 -2.644 -3.204 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -1.296 -2.822 -3.878 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -2.352 -4.209 -3.695 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -3.780 -2.551 -5.485 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -2.114 -2.351 -5.991 1.00 0.00 H new ATOM 0 HE ARG A 29 -2.777 -5.183 -5.359 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -2.826 -2.597 -7.717 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -2.845 -3.694 -9.102 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -2.803 -6.581 -7.131 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -2.832 -5.928 -8.772 1.00 0.00 H new ATOM 425 N ARG A 30 -5.104 0.478 -3.220 1.00 0.00 N ATOM 426 CA ARG A 30 -6.123 1.291 -2.494 1.00 0.00 C ATOM 427 C ARG A 30 -7.319 0.416 -2.109 1.00 0.00 C ATOM 428 O ARG A 30 -7.210 -0.789 -2.001 1.00 0.00 O ATOM 429 CB ARG A 30 -6.548 2.372 -3.489 1.00 0.00 C ATOM 430 CG ARG A 30 -6.339 3.753 -2.865 1.00 0.00 C ATOM 431 CD ARG A 30 -7.512 4.664 -3.235 1.00 0.00 C ATOM 432 NE ARG A 30 -7.524 4.688 -4.725 1.00 0.00 N ATOM 433 CZ ARG A 30 -8.235 5.582 -5.360 1.00 0.00 C ATOM 434 NH1 ARG A 30 -8.938 6.459 -4.694 1.00 0.00 N ATOM 435 NH2 ARG A 30 -8.243 5.598 -6.665 1.00 0.00 N ATOM 0 H ARG A 30 -5.272 0.363 -4.219 1.00 0.00 H new ATOM 0 HA ARG A 30 -5.731 1.718 -1.571 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -5.967 2.285 -4.407 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -7.595 2.239 -3.761 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -6.260 3.666 -1.781 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -5.403 4.186 -3.219 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -8.452 4.279 -2.839 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -7.379 5.665 -2.825 1.00 0.00 H new ATOM 0 HE ARG A 30 -6.977 4.006 -5.250 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -8.933 6.448 -3.674 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -9.491 7.155 -5.194 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -7.695 4.914 -7.187 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -8.797 6.295 -7.163 1.00 0.00 H new ATOM 449 N THR A 31 -8.461 1.014 -1.903 1.00 0.00 N ATOM 450 CA THR A 31 -9.664 0.216 -1.527 1.00 0.00 C ATOM 451 C THR A 31 -10.706 0.275 -2.647 1.00 0.00 C ATOM 452 O THR A 31 -10.718 1.188 -3.449 1.00 0.00 O ATOM 453 CB THR A 31 -10.201 0.880 -0.258 1.00 0.00 C ATOM 454 OG1 THR A 31 -9.683 2.200 -0.161 1.00 0.00 O ATOM 455 CG2 THR A 31 -9.770 0.070 0.966 1.00 0.00 C ATOM 0 H THR A 31 -8.613 2.020 -1.979 1.00 0.00 H new ATOM 0 HA THR A 31 -9.429 -0.836 -1.366 1.00 0.00 H new ATOM 0 HB THR A 31 -11.290 0.918 -0.300 1.00 0.00 H new ATOM 0 HG1 THR A 31 -10.027 2.628 0.651 1.00 0.00 H new ATOM 0 HG21 THR A 31 -10.153 0.544 1.870 1.00 0.00 H new ATOM 0 HG22 THR A 31 -10.167 -0.942 0.891 1.00 0.00 H new ATOM 0 HG23 THR A 31 -8.682 0.030 1.011 1.00 0.00 H new ATOM 463 N SER A 32 -11.580 -0.692 -2.709 1.00 0.00 N ATOM 464 CA SER A 32 -12.619 -0.689 -3.779 1.00 0.00 C ATOM 465 C SER A 32 -13.829 0.142 -3.340 1.00 0.00 C ATOM 466 O SER A 32 -14.851 -0.388 -2.954 1.00 0.00 O ATOM 467 CB SER A 32 -13.012 -2.155 -3.954 1.00 0.00 C ATOM 468 OG SER A 32 -14.023 -2.253 -4.949 1.00 0.00 O ATOM 0 H SER A 32 -11.620 -1.483 -2.066 1.00 0.00 H new ATOM 0 HA SER A 32 -12.253 -0.251 -4.708 1.00 0.00 H new ATOM 0 HB2 SER A 32 -12.142 -2.745 -4.243 1.00 0.00 H new ATOM 0 HB3 SER A 32 -13.374 -2.562 -3.010 1.00 0.00 H new ATOM 0 HG SER A 32 -14.277 -3.192 -5.066 1.00 0.00 H new ATOM 474 N GLY A 33 -13.719 1.442 -3.397 1.00 0.00 N ATOM 475 CA GLY A 33 -14.863 2.304 -2.984 1.00 0.00 C ATOM 476 C GLY A 33 -14.746 2.631 -1.495 1.00 0.00 C ATOM 477 O GLY A 33 -13.698 2.368 -0.931 1.00 0.00 O ATOM 478 OXT GLY A 33 -15.708 3.140 -0.943 1.00 0.00 O ATOM 0 H GLY A 33 -12.888 1.943 -3.711 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -14.869 3.223 -3.569 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -15.806 1.794 -3.182 1.00 0.00 H new TER 482 GLY A 33