USER MOD reduce.3.24.130724 H: found=0, std=0, add=342, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 340 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 LYS N :NH3+ 177:sc= -0.103 (180deg=-0.136) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 ASN : amide:sc= 0.0162 K(o=0.016,f=-2.3!) USER MOD Single : A 9 THR OG1 : rot 141:sc= 1.04 USER MOD Single : A 10 TYR OH : rot 30:sc= -0.0698 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot -170:sc= -0.83 USER MOD Single : A 23 HIS : no HE2:sc= -4.11! C(o=-4.1!,f=-5.1!) USER MOD Single : A 25 LYS NZ :NH3+ -116:sc= 0.649 (180deg=0) USER MOD Single : A 26 ASN : amide:sc= -0.0538 X(o=-0.054,f=0) USER MOD Single : A 27 LYS NZ :NH3+ -129:sc= 0.779 (180deg=-0.193) USER MOD Single : A 29 HIS : no HD1:sc= -0.0282 X(o=-0.028,f=-0.028) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 44 THR OG1 : rot -15:sc= 1.1 USER MOD Single : A 45 LYS NZ :NH3+ 168:sc= 1.21 (180deg=1.09) USER MOD Single : A 46 ASN : amide:sc= 0 K(o=0,f=-2.2!) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 12.247 11.700 1.707 1.00 0.00 N ATOM 2 CA LYS A 1 12.507 10.818 0.552 1.00 0.00 C ATOM 3 C LYS A 1 11.425 9.755 0.365 1.00 0.00 C ATOM 4 O LYS A 1 11.604 8.806 -0.400 1.00 0.00 O ATOM 5 CB LYS A 1 13.886 10.160 0.649 1.00 0.00 C ATOM 6 CG LYS A 1 14.078 9.274 1.878 1.00 0.00 C ATOM 7 CD LYS A 1 15.460 8.636 1.910 1.00 0.00 C ATOM 8 CE LYS A 1 16.562 9.683 2.012 1.00 0.00 C ATOM 9 NZ LYS A 1 17.901 9.073 2.085 1.00 0.00 N ATOM 0 H1 LYS A 1 13.036 12.369 1.818 1.00 0.00 H new ATOM 0 H2 LYS A 1 11.365 12.228 1.549 1.00 0.00 H new ATOM 0 H3 LYS A 1 12.157 11.125 2.569 1.00 0.00 H new ATOM 0 HA LYS A 1 12.487 11.460 -0.328 1.00 0.00 H new ATOM 0 HB2 LYS A 1 14.052 9.560 -0.246 1.00 0.00 H new ATOM 0 HB3 LYS A 1 14.647 10.940 0.656 1.00 0.00 H new ATOM 0 HG2 LYS A 1 13.932 9.868 2.780 1.00 0.00 H new ATOM 0 HG3 LYS A 1 13.318 8.493 1.884 1.00 0.00 H new ATOM 0 HD2 LYS A 1 15.526 7.954 2.758 1.00 0.00 H new ATOM 0 HD3 LYS A 1 15.607 8.040 1.009 1.00 0.00 H new ATOM 0 HE2 LYS A 1 16.513 10.346 1.148 1.00 0.00 H new ATOM 0 HE3 LYS A 1 16.396 10.299 2.896 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 18.620 9.821 2.153 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 17.958 8.460 2.923 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 18.071 8.506 1.230 1.00 0.00 H new ATOM 25 N THR A 2 10.314 9.917 1.015 1.00 0.00 N ATOM 26 CA THR A 2 9.231 8.968 0.889 1.00 0.00 C ATOM 27 C THR A 2 7.949 9.662 0.505 1.00 0.00 C ATOM 28 O THR A 2 7.559 10.657 1.114 1.00 0.00 O ATOM 29 CB THR A 2 9.037 8.101 2.156 1.00 0.00 C ATOM 30 OG1 THR A 2 9.076 8.908 3.346 1.00 0.00 O ATOM 31 CG2 THR A 2 10.078 7.000 2.230 1.00 0.00 C ATOM 0 H THR A 2 10.125 10.698 1.643 1.00 0.00 H new ATOM 0 HA THR A 2 9.510 8.283 0.088 1.00 0.00 H new ATOM 0 HB THR A 2 8.053 7.637 2.089 1.00 0.00 H new ATOM 0 HG1 THR A 2 8.949 8.337 4.133 1.00 0.00 H new ATOM 0 HG21 THR A 2 9.917 6.407 3.130 1.00 0.00 H new ATOM 0 HG22 THR A 2 9.992 6.359 1.353 1.00 0.00 H new ATOM 0 HG23 THR A 2 11.074 7.442 2.260 1.00 0.00 H new ATOM 39 N CYS A 3 7.316 9.156 -0.494 1.00 0.00 N ATOM 40 CA CYS A 3 6.119 9.748 -1.013 1.00 0.00 C ATOM 41 C CYS A 3 4.962 8.800 -0.871 1.00 0.00 C ATOM 42 O CYS A 3 5.106 7.580 -1.071 1.00 0.00 O ATOM 43 CB CYS A 3 6.307 10.169 -2.482 1.00 0.00 C ATOM 44 SG CYS A 3 7.485 11.560 -2.734 1.00 0.00 S ATOM 0 H CYS A 3 7.612 8.311 -0.984 1.00 0.00 H new ATOM 0 HA CYS A 3 5.901 10.645 -0.434 1.00 0.00 H new ATOM 0 HB2 CYS A 3 6.655 9.307 -3.052 1.00 0.00 H new ATOM 0 HB3 CYS A 3 5.338 10.452 -2.892 1.00 0.00 H new ATOM 49 N GLU A 4 3.834 9.340 -0.499 1.00 0.00 N ATOM 50 CA GLU A 4 2.644 8.568 -0.346 1.00 0.00 C ATOM 51 C GLU A 4 1.953 8.579 -1.687 1.00 0.00 C ATOM 52 O GLU A 4 1.652 9.657 -2.225 1.00 0.00 O ATOM 53 CB GLU A 4 1.730 9.228 0.668 1.00 0.00 C ATOM 54 CG GLU A 4 0.655 8.319 1.190 1.00 0.00 C ATOM 55 CD GLU A 4 1.192 7.369 2.214 1.00 0.00 C ATOM 56 OE1 GLU A 4 1.793 6.369 1.851 1.00 0.00 O ATOM 57 OE2 GLU A 4 1.035 7.652 3.428 1.00 0.00 O ATOM 0 H GLU A 4 3.720 10.333 -0.294 1.00 0.00 H new ATOM 0 HA GLU A 4 2.877 7.558 -0.010 1.00 0.00 H new ATOM 0 HB2 GLU A 4 2.329 9.587 1.505 1.00 0.00 H new ATOM 0 HB3 GLU A 4 1.265 10.102 0.211 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -0.146 8.915 1.629 1.00 0.00 H new ATOM 0 HG3 GLU A 4 0.219 7.757 0.364 1.00 0.00 H new ATOM 64 N ASN A 5 1.717 7.434 -2.245 1.00 0.00 N ATOM 65 CA ASN A 5 1.115 7.387 -3.558 1.00 0.00 C ATOM 66 C ASN A 5 0.332 6.107 -3.710 1.00 0.00 C ATOM 67 O ASN A 5 0.588 5.136 -2.995 1.00 0.00 O ATOM 68 CB ASN A 5 2.196 7.520 -4.657 1.00 0.00 C ATOM 69 CG ASN A 5 1.605 7.803 -6.030 1.00 0.00 C ATOM 70 OD1 ASN A 5 0.528 8.378 -6.145 1.00 0.00 O ATOM 71 ND2 ASN A 5 2.305 7.439 -7.067 1.00 0.00 N ATOM 0 H ASN A 5 1.925 6.527 -1.828 1.00 0.00 H new ATOM 0 HA ASN A 5 0.429 8.227 -3.670 1.00 0.00 H new ATOM 0 HB2 ASN A 5 2.884 8.322 -4.389 1.00 0.00 H new ATOM 0 HB3 ASN A 5 2.780 6.601 -4.700 1.00 0.00 H new ATOM 0 HD21 ASN A 5 1.961 7.631 -8.008 1.00 0.00 H new ATOM 0 HD22 ASN A 5 3.197 6.962 -6.938 1.00 0.00 H new ATOM 78 N LEU A 6 -0.621 6.113 -4.613 1.00 0.00 N ATOM 79 CA LEU A 6 -1.483 4.980 -4.854 1.00 0.00 C ATOM 80 C LEU A 6 -0.722 3.721 -5.201 1.00 0.00 C ATOM 81 O LEU A 6 0.294 3.754 -5.925 1.00 0.00 O ATOM 82 CB LEU A 6 -2.529 5.288 -5.928 1.00 0.00 C ATOM 83 CG LEU A 6 -3.632 6.261 -5.520 1.00 0.00 C ATOM 84 CD1 LEU A 6 -4.563 6.548 -6.676 1.00 0.00 C ATOM 85 CD2 LEU A 6 -4.420 5.680 -4.383 1.00 0.00 C ATOM 0 H LEU A 6 -0.822 6.916 -5.209 1.00 0.00 H new ATOM 0 HA LEU A 6 -1.997 4.791 -3.912 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -2.018 5.693 -6.801 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -2.993 4.351 -6.236 1.00 0.00 H new ATOM 0 HG LEU A 6 -3.163 7.196 -5.213 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -5.338 7.244 -6.355 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -3.998 6.988 -7.498 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -5.025 5.619 -7.010 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -5.207 6.376 -4.093 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -4.867 4.736 -4.695 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -3.759 5.505 -3.534 1.00 0.00 H new ATOM 97 N ALA A 7 -1.196 2.635 -4.633 1.00 0.00 N ATOM 98 CA ALA A 7 -0.680 1.311 -4.871 1.00 0.00 C ATOM 99 C ALA A 7 -0.786 0.991 -6.356 1.00 0.00 C ATOM 100 O ALA A 7 -1.823 1.246 -6.984 1.00 0.00 O ATOM 101 CB ALA A 7 -1.460 0.326 -4.039 1.00 0.00 C ATOM 0 H ALA A 7 -1.974 2.652 -3.974 1.00 0.00 H new ATOM 0 HA ALA A 7 0.370 1.250 -4.585 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -1.077 -0.680 -4.212 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -1.355 0.578 -2.984 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -2.513 0.367 -4.319 1.00 0.00 H new ATOM 107 N ASP A 8 0.256 0.443 -6.896 1.00 0.00 N ATOM 108 CA ASP A 8 0.393 0.271 -8.329 1.00 0.00 C ATOM 109 C ASP A 8 -0.258 -1.016 -8.819 1.00 0.00 C ATOM 110 O ASP A 8 -1.078 -0.991 -9.736 1.00 0.00 O ATOM 111 CB ASP A 8 1.882 0.272 -8.704 1.00 0.00 C ATOM 112 CG ASP A 8 2.619 1.513 -8.236 1.00 0.00 C ATOM 113 OD1 ASP A 8 3.156 1.516 -7.093 1.00 0.00 O ATOM 114 OD2 ASP A 8 2.690 2.503 -8.991 1.00 0.00 O ATOM 0 H ASP A 8 1.050 0.095 -6.359 1.00 0.00 H new ATOM 0 HA ASP A 8 -0.120 1.102 -8.813 1.00 0.00 H new ATOM 0 HB2 ASP A 8 2.358 -0.609 -8.273 1.00 0.00 H new ATOM 0 HB3 ASP A 8 1.977 0.188 -9.787 1.00 0.00 H new ATOM 119 N THR A 9 0.071 -2.117 -8.199 1.00 0.00 N ATOM 120 CA THR A 9 -0.430 -3.405 -8.585 1.00 0.00 C ATOM 121 C THR A 9 -1.758 -3.718 -7.848 1.00 0.00 C ATOM 122 O THR A 9 -2.567 -4.542 -8.303 1.00 0.00 O ATOM 123 CB THR A 9 0.623 -4.465 -8.218 1.00 0.00 C ATOM 124 OG1 THR A 9 1.932 -3.999 -8.604 1.00 0.00 O ATOM 125 CG2 THR A 9 0.348 -5.762 -8.929 1.00 0.00 C ATOM 0 H THR A 9 0.704 -2.143 -7.400 1.00 0.00 H new ATOM 0 HA THR A 9 -0.623 -3.412 -9.658 1.00 0.00 H new ATOM 0 HB THR A 9 0.578 -4.630 -7.141 1.00 0.00 H new ATOM 0 HG1 THR A 9 2.586 -4.258 -7.922 1.00 0.00 H new ATOM 0 HG21 THR A 9 1.106 -6.496 -8.654 1.00 0.00 H new ATOM 0 HG22 THR A 9 -0.636 -6.132 -8.643 1.00 0.00 H new ATOM 0 HG23 THR A 9 0.375 -5.599 -10.006 1.00 0.00 H new ATOM 133 N TYR A 10 -1.976 -3.051 -6.727 1.00 0.00 N ATOM 134 CA TYR A 10 -3.158 -3.272 -5.908 1.00 0.00 C ATOM 135 C TYR A 10 -4.327 -2.522 -6.532 1.00 0.00 C ATOM 136 O TYR A 10 -4.499 -1.316 -6.326 1.00 0.00 O ATOM 137 CB TYR A 10 -2.889 -2.768 -4.489 1.00 0.00 C ATOM 138 CG TYR A 10 -3.869 -3.183 -3.410 1.00 0.00 C ATOM 139 CD1 TYR A 10 -3.574 -4.241 -2.573 1.00 0.00 C ATOM 140 CD2 TYR A 10 -5.053 -2.492 -3.193 1.00 0.00 C ATOM 141 CE1 TYR A 10 -4.416 -4.605 -1.554 1.00 0.00 C ATOM 142 CE2 TYR A 10 -5.912 -2.858 -2.177 1.00 0.00 C ATOM 143 CZ TYR A 10 -5.582 -3.912 -1.357 1.00 0.00 C ATOM 144 OH TYR A 10 -6.416 -4.266 -0.330 1.00 0.00 O ATOM 0 H TYR A 10 -1.341 -2.343 -6.359 1.00 0.00 H new ATOM 0 HA TYR A 10 -3.398 -4.334 -5.859 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -1.896 -3.107 -4.192 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -2.859 -1.679 -4.517 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -2.659 -4.794 -2.725 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -5.306 -1.656 -3.828 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -4.162 -5.434 -0.910 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -6.837 -2.321 -2.027 1.00 0.00 H new ATOM 0 HH TYR A 10 -5.888 -4.642 0.405 1.00 0.00 H new ATOM 154 N LYS A 11 -5.086 -3.214 -7.328 1.00 0.00 N ATOM 155 CA LYS A 11 -6.194 -2.616 -8.059 1.00 0.00 C ATOM 156 C LYS A 11 -7.527 -2.982 -7.446 1.00 0.00 C ATOM 157 O LYS A 11 -8.588 -2.701 -8.000 1.00 0.00 O ATOM 158 CB LYS A 11 -6.122 -2.994 -9.536 1.00 0.00 C ATOM 159 CG LYS A 11 -4.927 -2.384 -10.262 1.00 0.00 C ATOM 160 CD LYS A 11 -4.769 -2.924 -11.678 1.00 0.00 C ATOM 161 CE LYS A 11 -4.350 -4.390 -11.674 1.00 0.00 C ATOM 162 NZ LYS A 11 -4.137 -4.911 -13.037 1.00 0.00 N ATOM 0 H LYS A 11 -4.965 -4.212 -7.498 1.00 0.00 H new ATOM 0 HA LYS A 11 -6.106 -1.532 -7.987 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -6.075 -4.079 -9.623 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -7.039 -2.674 -10.030 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -5.043 -1.301 -10.300 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -4.019 -2.588 -9.695 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -5.710 -2.815 -12.217 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -4.025 -2.333 -12.213 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -3.433 -4.503 -11.096 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -5.116 -4.984 -11.175 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -3.854 -5.910 -12.986 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -5.019 -4.828 -13.582 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -3.388 -4.362 -13.505 1.00 0.00 H new ATOM 176 N GLY A 12 -7.458 -3.546 -6.292 1.00 0.00 N ATOM 177 CA GLY A 12 -8.641 -3.909 -5.570 1.00 0.00 C ATOM 178 C GLY A 12 -8.946 -2.890 -4.491 1.00 0.00 C ATOM 179 O GLY A 12 -8.206 -1.892 -4.355 1.00 0.00 O ATOM 0 H GLY A 12 -6.584 -3.772 -5.816 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -9.484 -3.981 -6.257 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -8.511 -4.893 -5.121 1.00 0.00 H new ATOM 183 N PRO A 13 -10.027 -3.074 -3.737 1.00 0.00 N ATOM 184 CA PRO A 13 -10.383 -2.204 -2.640 1.00 0.00 C ATOM 185 C PRO A 13 -9.856 -2.749 -1.312 1.00 0.00 C ATOM 186 O PRO A 13 -9.874 -3.966 -1.071 1.00 0.00 O ATOM 187 CB PRO A 13 -11.919 -2.244 -2.650 1.00 0.00 C ATOM 188 CG PRO A 13 -12.301 -3.450 -3.479 1.00 0.00 C ATOM 189 CD PRO A 13 -11.023 -4.130 -3.903 1.00 0.00 C ATOM 0 HA PRO A 13 -9.967 -1.202 -2.744 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -12.313 -2.326 -1.637 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -12.330 -1.330 -3.079 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -12.924 -4.132 -2.900 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -12.882 -3.148 -4.350 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -10.801 -4.998 -3.282 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -11.074 -4.481 -4.934 1.00 0.00 H new ATOM 197 N CYS A 14 -9.381 -1.886 -0.467 1.00 0.00 N ATOM 198 CA CYS A 14 -8.894 -2.313 0.811 1.00 0.00 C ATOM 199 C CYS A 14 -10.018 -2.364 1.816 1.00 0.00 C ATOM 200 O CYS A 14 -10.703 -1.363 2.049 1.00 0.00 O ATOM 201 CB CYS A 14 -7.771 -1.415 1.347 1.00 0.00 C ATOM 202 SG CYS A 14 -7.220 -1.909 3.026 1.00 0.00 S ATOM 0 H CYS A 14 -9.320 -0.882 -0.638 1.00 0.00 H new ATOM 0 HA CYS A 14 -8.479 -3.311 0.666 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -6.923 -1.452 0.664 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -8.116 -0.381 1.370 1.00 0.00 H new ATOM 207 N PHE A 15 -10.239 -3.523 2.367 1.00 0.00 N ATOM 208 CA PHE A 15 -11.180 -3.691 3.445 1.00 0.00 C ATOM 209 C PHE A 15 -10.383 -4.078 4.664 1.00 0.00 C ATOM 210 O PHE A 15 -10.488 -3.469 5.733 1.00 0.00 O ATOM 211 CB PHE A 15 -12.214 -4.768 3.114 1.00 0.00 C ATOM 212 CG PHE A 15 -12.988 -4.495 1.855 1.00 0.00 C ATOM 213 CD1 PHE A 15 -12.831 -5.303 0.745 1.00 0.00 C ATOM 214 CD2 PHE A 15 -13.866 -3.424 1.782 1.00 0.00 C ATOM 215 CE1 PHE A 15 -13.534 -5.054 -0.413 1.00 0.00 C ATOM 216 CE2 PHE A 15 -14.573 -3.169 0.626 1.00 0.00 C ATOM 217 CZ PHE A 15 -14.407 -3.986 -0.473 1.00 0.00 C ATOM 0 H PHE A 15 -9.771 -4.384 2.082 1.00 0.00 H new ATOM 0 HA PHE A 15 -11.733 -2.767 3.615 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -11.707 -5.728 3.018 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -12.912 -4.858 3.947 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -12.149 -6.140 0.786 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -13.998 -2.782 2.641 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -13.402 -5.694 -1.273 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -15.254 -2.332 0.581 1.00 0.00 H new ATOM 0 HZ PHE A 15 -14.960 -3.790 -1.380 1.00 0.00 H new ATOM 227 N THR A 16 -9.560 -5.068 4.482 1.00 0.00 N ATOM 228 CA THR A 16 -8.649 -5.500 5.478 1.00 0.00 C ATOM 229 C THR A 16 -7.325 -4.782 5.224 1.00 0.00 C ATOM 230 O THR A 16 -6.693 -4.980 4.173 1.00 0.00 O ATOM 231 CB THR A 16 -8.437 -7.014 5.365 1.00 0.00 C ATOM 232 OG1 THR A 16 -9.717 -7.665 5.293 1.00 0.00 O ATOM 233 CG2 THR A 16 -7.672 -7.543 6.567 1.00 0.00 C ATOM 0 H THR A 16 -9.509 -5.603 3.615 1.00 0.00 H new ATOM 0 HA THR A 16 -9.032 -5.275 6.474 1.00 0.00 H new ATOM 0 HB THR A 16 -7.857 -7.220 4.465 1.00 0.00 H new ATOM 0 HG1 THR A 16 -9.588 -8.634 5.219 1.00 0.00 H new ATOM 0 HG21 THR A 16 -7.533 -8.619 6.465 1.00 0.00 H new ATOM 0 HG22 THR A 16 -6.699 -7.055 6.622 1.00 0.00 H new ATOM 0 HG23 THR A 16 -8.235 -7.334 7.477 1.00 0.00 H new ATOM 241 N THR A 17 -6.921 -3.947 6.155 1.00 0.00 N ATOM 242 CA THR A 17 -5.714 -3.162 6.017 1.00 0.00 C ATOM 243 C THR A 17 -4.482 -4.076 5.878 1.00 0.00 C ATOM 244 O THR A 17 -3.555 -3.776 5.123 1.00 0.00 O ATOM 245 CB THR A 17 -5.560 -2.225 7.226 1.00 0.00 C ATOM 246 OG1 THR A 17 -6.804 -1.508 7.422 1.00 0.00 O ATOM 247 CG2 THR A 17 -4.433 -1.222 7.000 1.00 0.00 C ATOM 0 H THR A 17 -7.421 -3.793 7.031 1.00 0.00 H new ATOM 0 HA THR A 17 -5.789 -2.560 5.112 1.00 0.00 H new ATOM 0 HB THR A 17 -5.318 -2.822 8.105 1.00 0.00 H new ATOM 0 HG1 THR A 17 -6.718 -0.908 8.192 1.00 0.00 H new ATOM 0 HG21 THR A 17 -4.345 -0.571 7.870 1.00 0.00 H new ATOM 0 HG22 THR A 17 -3.495 -1.756 6.850 1.00 0.00 H new ATOM 0 HG23 THR A 17 -4.653 -0.621 6.118 1.00 0.00 H new ATOM 255 N GLY A 18 -4.529 -5.220 6.557 1.00 0.00 N ATOM 256 CA GLY A 18 -3.454 -6.189 6.509 1.00 0.00 C ATOM 257 C GLY A 18 -3.149 -6.676 5.105 1.00 0.00 C ATOM 258 O GLY A 18 -1.985 -6.881 4.762 1.00 0.00 O ATOM 0 H GLY A 18 -5.312 -5.494 7.151 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -2.555 -5.745 6.936 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -3.715 -7.043 7.134 1.00 0.00 H new ATOM 262 N SER A 19 -4.185 -6.822 4.285 1.00 0.00 N ATOM 263 CA SER A 19 -4.043 -7.273 2.912 1.00 0.00 C ATOM 264 C SER A 19 -3.270 -6.234 2.092 1.00 0.00 C ATOM 265 O SER A 19 -2.403 -6.566 1.288 1.00 0.00 O ATOM 266 CB SER A 19 -5.430 -7.470 2.326 1.00 0.00 C ATOM 267 OG SER A 19 -6.235 -8.201 3.229 1.00 0.00 O ATOM 0 H SER A 19 -5.149 -6.629 4.559 1.00 0.00 H new ATOM 0 HA SER A 19 -3.489 -8.211 2.885 1.00 0.00 H new ATOM 0 HB2 SER A 19 -5.887 -6.503 2.119 1.00 0.00 H new ATOM 0 HB3 SER A 19 -5.361 -8.000 1.376 1.00 0.00 H new ATOM 0 HG SER A 19 -7.070 -8.461 2.786 1.00 0.00 H new ATOM 273 N CYS A 20 -3.571 -4.975 2.346 1.00 0.00 N ATOM 274 CA CYS A 20 -2.932 -3.867 1.659 1.00 0.00 C ATOM 275 C CYS A 20 -1.498 -3.738 2.123 1.00 0.00 C ATOM 276 O CYS A 20 -0.574 -3.508 1.322 1.00 0.00 O ATOM 277 CB CYS A 20 -3.692 -2.589 1.956 1.00 0.00 C ATOM 278 SG CYS A 20 -3.008 -1.108 1.194 1.00 0.00 S ATOM 0 H CYS A 20 -4.267 -4.690 3.036 1.00 0.00 H new ATOM 0 HA CYS A 20 -2.939 -4.049 0.584 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -4.722 -2.710 1.621 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.722 -2.444 3.036 1.00 0.00 H new ATOM 283 N ASP A 21 -1.311 -3.943 3.415 1.00 0.00 N ATOM 284 CA ASP A 21 -0.013 -3.874 4.031 1.00 0.00 C ATOM 285 C ASP A 21 0.854 -4.971 3.480 1.00 0.00 C ATOM 286 O ASP A 21 1.956 -4.730 3.070 1.00 0.00 O ATOM 287 CB ASP A 21 -0.140 -3.998 5.545 1.00 0.00 C ATOM 288 CG ASP A 21 1.184 -4.049 6.256 1.00 0.00 C ATOM 289 OD1 ASP A 21 1.721 -5.157 6.466 1.00 0.00 O ATOM 290 OD2 ASP A 21 1.689 -2.987 6.645 1.00 0.00 O ATOM 0 H ASP A 21 -2.066 -4.163 4.064 1.00 0.00 H new ATOM 0 HA ASP A 21 0.445 -2.910 3.809 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -0.714 -3.153 5.924 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -0.705 -4.899 5.782 1.00 0.00 H new ATOM 295 N ASP A 22 0.287 -6.158 3.377 1.00 0.00 N ATOM 296 CA ASP A 22 0.987 -7.325 2.842 1.00 0.00 C ATOM 297 C ASP A 22 1.456 -7.068 1.441 1.00 0.00 C ATOM 298 O ASP A 22 2.624 -7.330 1.098 1.00 0.00 O ATOM 299 CB ASP A 22 0.061 -8.526 2.815 1.00 0.00 C ATOM 300 CG ASP A 22 0.622 -9.659 1.968 1.00 0.00 C ATOM 301 OD1 ASP A 22 0.106 -9.895 0.844 1.00 0.00 O ATOM 302 OD2 ASP A 22 1.608 -10.278 2.362 1.00 0.00 O ATOM 0 H ASP A 22 -0.674 -6.347 3.661 1.00 0.00 H new ATOM 0 HA ASP A 22 1.843 -7.521 3.488 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -0.103 -8.881 3.833 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -0.910 -8.226 2.422 1.00 0.00 H new ATOM 307 N HIS A 23 0.561 -6.542 0.645 1.00 0.00 N ATOM 308 CA HIS A 23 0.846 -6.253 -0.719 1.00 0.00 C ATOM 309 C HIS A 23 1.958 -5.209 -0.832 1.00 0.00 C ATOM 310 O HIS A 23 3.030 -5.501 -1.350 1.00 0.00 O ATOM 311 CB HIS A 23 -0.427 -5.818 -1.452 1.00 0.00 C ATOM 312 CG HIS A 23 -0.235 -5.578 -2.915 1.00 0.00 C ATOM 313 ND1 HIS A 23 -0.334 -6.556 -3.878 1.00 0.00 N ATOM 314 CD2 HIS A 23 0.051 -4.441 -3.570 1.00 0.00 C ATOM 315 CE1 HIS A 23 -0.107 -5.998 -5.061 1.00 0.00 C ATOM 316 NE2 HIS A 23 0.133 -4.705 -4.934 1.00 0.00 N ATOM 0 H HIS A 23 -0.388 -6.304 0.935 1.00 0.00 H new ATOM 0 HA HIS A 23 1.208 -7.161 -1.202 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -1.191 -6.584 -1.317 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -0.805 -4.905 -0.991 1.00 0.00 H new ATOM 0 HD1 HIS A 23 -0.545 -7.540 -3.712 1.00 0.00 H new ATOM 0 HD2 HIS A 23 0.195 -3.474 -3.111 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -0.117 -6.530 -6.001 1.00 0.00 H new ATOM 324 N CYS A 24 1.747 -4.041 -0.288 1.00 0.00 N ATOM 325 CA CYS A 24 2.731 -2.993 -0.421 1.00 0.00 C ATOM 326 C CYS A 24 4.051 -3.286 0.318 1.00 0.00 C ATOM 327 O CYS A 24 5.100 -2.842 -0.106 1.00 0.00 O ATOM 328 CB CYS A 24 2.141 -1.610 -0.121 1.00 0.00 C ATOM 329 SG CYS A 24 0.856 -1.120 -1.341 1.00 0.00 S ATOM 0 H CYS A 24 0.915 -3.790 0.246 1.00 0.00 H new ATOM 0 HA CYS A 24 3.018 -2.974 -1.472 1.00 0.00 H new ATOM 0 HB2 CYS A 24 1.708 -1.612 0.879 1.00 0.00 H new ATOM 0 HB3 CYS A 24 2.940 -0.869 -0.121 1.00 0.00 H new ATOM 334 N LYS A 25 4.010 -4.078 1.375 1.00 0.00 N ATOM 335 CA LYS A 25 5.231 -4.454 2.086 1.00 0.00 C ATOM 336 C LYS A 25 5.981 -5.566 1.378 1.00 0.00 C ATOM 337 O LYS A 25 7.108 -5.378 0.937 1.00 0.00 O ATOM 338 CB LYS A 25 4.941 -4.898 3.529 1.00 0.00 C ATOM 339 CG LYS A 25 4.506 -3.788 4.470 1.00 0.00 C ATOM 340 CD LYS A 25 5.632 -2.823 4.771 1.00 0.00 C ATOM 341 CE LYS A 25 6.753 -3.488 5.543 1.00 0.00 C ATOM 342 NZ LYS A 25 7.814 -2.536 5.919 1.00 0.00 N ATOM 0 H LYS A 25 3.153 -4.474 1.762 1.00 0.00 H new ATOM 0 HA LYS A 25 5.851 -3.558 2.103 1.00 0.00 H new ATOM 0 HB2 LYS A 25 4.163 -5.661 3.508 1.00 0.00 H new ATOM 0 HB3 LYS A 25 5.837 -5.367 3.935 1.00 0.00 H new ATOM 0 HG2 LYS A 25 3.672 -3.244 4.027 1.00 0.00 H new ATOM 0 HG3 LYS A 25 4.144 -4.224 5.401 1.00 0.00 H new ATOM 0 HD2 LYS A 25 6.024 -2.419 3.837 1.00 0.00 H new ATOM 0 HD3 LYS A 25 5.245 -1.981 5.345 1.00 0.00 H new ATOM 0 HE2 LYS A 25 6.347 -3.950 6.443 1.00 0.00 H new ATOM 0 HE3 LYS A 25 7.182 -4.288 4.939 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 8.701 -2.799 5.443 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 7.537 -1.576 5.630 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 7.953 -2.561 6.949 1.00 0.00 H new ATOM 356 N ASN A 26 5.346 -6.702 1.229 1.00 0.00 N ATOM 357 CA ASN A 26 6.038 -7.891 0.745 1.00 0.00 C ATOM 358 C ASN A 26 5.992 -8.010 -0.760 1.00 0.00 C ATOM 359 O ASN A 26 7.003 -8.296 -1.404 1.00 0.00 O ATOM 360 CB ASN A 26 5.450 -9.175 1.355 1.00 0.00 C ATOM 361 CG ASN A 26 5.362 -9.158 2.863 1.00 0.00 C ATOM 362 OD1 ASN A 26 6.326 -9.475 3.558 1.00 0.00 O ATOM 363 ND2 ASN A 26 4.193 -8.878 3.382 1.00 0.00 N ATOM 0 H ASN A 26 4.356 -6.838 1.432 1.00 0.00 H new ATOM 0 HA ASN A 26 7.076 -7.776 1.058 1.00 0.00 H new ATOM 0 HB2 ASN A 26 4.453 -9.335 0.945 1.00 0.00 H new ATOM 0 HB3 ASN A 26 6.061 -10.023 1.047 1.00 0.00 H new ATOM 0 HD21 ASN A 26 4.061 -8.919 4.393 1.00 0.00 H new ATOM 0 HD22 ASN A 26 3.415 -8.619 2.776 1.00 0.00 H new ATOM 370 N LYS A 27 4.834 -7.773 -1.327 1.00 0.00 N ATOM 371 CA LYS A 27 4.629 -7.994 -2.751 1.00 0.00 C ATOM 372 C LYS A 27 5.261 -6.877 -3.590 1.00 0.00 C ATOM 373 O LYS A 27 5.867 -7.140 -4.623 1.00 0.00 O ATOM 374 CB LYS A 27 3.128 -8.118 -3.064 1.00 0.00 C ATOM 375 CG LYS A 27 2.372 -9.162 -2.229 1.00 0.00 C ATOM 376 CD LYS A 27 2.882 -10.573 -2.464 1.00 0.00 C ATOM 377 CE LYS A 27 2.080 -11.619 -1.671 1.00 0.00 C ATOM 378 NZ LYS A 27 2.157 -11.433 -0.194 1.00 0.00 N ATOM 0 H LYS A 27 4.014 -7.426 -0.829 1.00 0.00 H new ATOM 0 HA LYS A 27 5.123 -8.929 -3.017 1.00 0.00 H new ATOM 0 HB2 LYS A 27 2.660 -7.146 -2.912 1.00 0.00 H new ATOM 0 HB3 LYS A 27 3.012 -8.366 -4.119 1.00 0.00 H new ATOM 0 HG2 LYS A 27 2.468 -8.916 -1.172 1.00 0.00 H new ATOM 0 HG3 LYS A 27 1.310 -9.117 -2.472 1.00 0.00 H new ATOM 0 HD2 LYS A 27 2.827 -10.805 -3.528 1.00 0.00 H new ATOM 0 HD3 LYS A 27 3.933 -10.630 -2.179 1.00 0.00 H new ATOM 0 HE2 LYS A 27 1.036 -11.576 -1.981 1.00 0.00 H new ATOM 0 HE3 LYS A 27 2.446 -12.614 -1.923 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 2.424 -12.332 0.256 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 2.871 -10.710 0.028 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 1.231 -11.127 0.166 1.00 0.00 H new ATOM 392 N GLU A 28 5.112 -5.651 -3.143 1.00 0.00 N ATOM 393 CA GLU A 28 5.639 -4.489 -3.864 1.00 0.00 C ATOM 394 C GLU A 28 7.016 -4.086 -3.373 1.00 0.00 C ATOM 395 O GLU A 28 7.827 -3.579 -4.144 1.00 0.00 O ATOM 396 CB GLU A 28 4.711 -3.310 -3.675 1.00 0.00 C ATOM 397 CG GLU A 28 3.333 -3.507 -4.239 1.00 0.00 C ATOM 398 CD GLU A 28 3.309 -3.486 -5.741 1.00 0.00 C ATOM 399 OE1 GLU A 28 3.122 -2.396 -6.317 1.00 0.00 O ATOM 400 OE2 GLU A 28 3.440 -4.536 -6.382 1.00 0.00 O ATOM 0 H GLU A 28 4.627 -5.420 -2.276 1.00 0.00 H new ATOM 0 HA GLU A 28 5.712 -4.771 -4.914 1.00 0.00 H new ATOM 0 HB2 GLU A 28 4.627 -3.097 -2.609 1.00 0.00 H new ATOM 0 HB3 GLU A 28 5.159 -2.432 -4.141 1.00 0.00 H new ATOM 0 HG2 GLU A 28 2.934 -4.459 -3.887 1.00 0.00 H new ATOM 0 HG3 GLU A 28 2.675 -2.726 -3.859 1.00 0.00 H new ATOM 407 N HIS A 29 7.267 -4.316 -2.098 1.00 0.00 N ATOM 408 CA HIS A 29 8.486 -3.871 -1.428 1.00 0.00 C ATOM 409 C HIS A 29 8.529 -2.332 -1.351 1.00 0.00 C ATOM 410 O HIS A 29 9.352 -1.646 -1.985 1.00 0.00 O ATOM 411 CB HIS A 29 9.788 -4.506 -2.018 1.00 0.00 C ATOM 412 CG HIS A 29 11.076 -4.054 -1.364 1.00 0.00 C ATOM 413 ND1 HIS A 29 12.180 -3.630 -2.069 1.00 0.00 N ATOM 414 CD2 HIS A 29 11.417 -3.965 -0.054 1.00 0.00 C ATOM 415 CE1 HIS A 29 13.131 -3.300 -1.201 1.00 0.00 C ATOM 416 NE2 HIS A 29 12.718 -3.482 0.045 1.00 0.00 N ATOM 0 H HIS A 29 6.626 -4.822 -1.487 1.00 0.00 H new ATOM 0 HA HIS A 29 8.453 -4.245 -0.405 1.00 0.00 H new ATOM 0 HB2 HIS A 29 9.716 -5.590 -1.932 1.00 0.00 H new ATOM 0 HB3 HIS A 29 9.838 -4.273 -3.082 1.00 0.00 H new ATOM 0 HD2 HIS A 29 10.781 -4.227 0.778 1.00 0.00 H new ATOM 0 HE1 HIS A 29 14.109 -2.933 -1.474 1.00 0.00 H new ATOM 0 HE2 HIS A 29 13.245 -3.305 0.900 1.00 0.00 H new ATOM 424 N LEU A 30 7.560 -1.810 -0.658 1.00 0.00 N ATOM 425 CA LEU A 30 7.461 -0.408 -0.370 1.00 0.00 C ATOM 426 C LEU A 30 7.573 -0.268 1.132 1.00 0.00 C ATOM 427 O LEU A 30 7.726 -1.282 1.824 1.00 0.00 O ATOM 428 CB LEU A 30 6.123 0.164 -0.870 1.00 0.00 C ATOM 429 CG LEU A 30 5.811 -0.028 -2.363 1.00 0.00 C ATOM 430 CD1 LEU A 30 4.504 0.649 -2.730 1.00 0.00 C ATOM 431 CD2 LEU A 30 6.952 0.473 -3.243 1.00 0.00 C ATOM 0 H LEU A 30 6.796 -2.362 -0.267 1.00 0.00 H new ATOM 0 HA LEU A 30 8.249 0.148 -0.877 1.00 0.00 H new ATOM 0 HB2 LEU A 30 5.319 -0.292 -0.292 1.00 0.00 H new ATOM 0 HB3 LEU A 30 6.106 1.232 -0.652 1.00 0.00 H new ATOM 0 HG LEU A 30 5.705 -1.098 -2.544 1.00 0.00 H new ATOM 0 HD11 LEU A 30 4.303 0.501 -3.791 1.00 0.00 H new ATOM 0 HD12 LEU A 30 3.693 0.217 -2.143 1.00 0.00 H new ATOM 0 HD13 LEU A 30 4.576 1.716 -2.520 1.00 0.00 H new ATOM 0 HD21 LEU A 30 6.696 0.321 -4.292 1.00 0.00 H new ATOM 0 HD22 LEU A 30 7.114 1.535 -3.059 1.00 0.00 H new ATOM 0 HD23 LEU A 30 7.862 -0.079 -3.008 1.00 0.00 H new ATOM 443 N ARG A 31 7.477 0.932 1.652 1.00 0.00 N ATOM 444 CA ARG A 31 7.645 1.135 3.083 1.00 0.00 C ATOM 445 C ARG A 31 6.452 0.612 3.869 1.00 0.00 C ATOM 446 O ARG A 31 6.629 0.002 4.918 1.00 0.00 O ATOM 447 CB ARG A 31 7.908 2.605 3.424 1.00 0.00 C ATOM 448 CG ARG A 31 8.062 2.858 4.914 1.00 0.00 C ATOM 449 CD ARG A 31 8.373 4.300 5.211 1.00 0.00 C ATOM 450 NE ARG A 31 8.448 4.544 6.648 1.00 0.00 N ATOM 451 CZ ARG A 31 8.803 5.688 7.215 1.00 0.00 C ATOM 452 NH1 ARG A 31 9.242 6.697 6.470 1.00 0.00 N ATOM 453 NH2 ARG A 31 8.745 5.809 8.522 1.00 0.00 N ATOM 0 H ARG A 31 7.286 1.779 1.118 1.00 0.00 H new ATOM 0 HA ARG A 31 8.523 0.560 3.378 1.00 0.00 H new ATOM 0 HB2 ARG A 31 8.812 2.934 2.911 1.00 0.00 H new ATOM 0 HB3 ARG A 31 7.087 3.212 3.042 1.00 0.00 H new ATOM 0 HG2 ARG A 31 7.144 2.572 5.427 1.00 0.00 H new ATOM 0 HG3 ARG A 31 8.858 2.227 5.309 1.00 0.00 H new ATOM 0 HD2 ARG A 31 9.319 4.573 4.744 1.00 0.00 H new ATOM 0 HD3 ARG A 31 7.605 4.937 4.772 1.00 0.00 H new ATOM 0 HE ARG A 31 8.207 3.770 7.267 1.00 0.00 H new ATOM 0 HH11 ARG A 31 9.307 6.593 5.457 1.00 0.00 H new ATOM 0 HH12 ARG A 31 9.514 7.576 6.911 1.00 0.00 H new ATOM 0 HH21 ARG A 31 8.428 5.025 9.093 1.00 0.00 H new ATOM 0 HH22 ARG A 31 9.017 6.686 8.965 1.00 0.00 H new ATOM 467 N SER A 32 5.261 0.827 3.350 1.00 0.00 N ATOM 468 CA SER A 32 4.035 0.421 4.014 1.00 0.00 C ATOM 469 C SER A 32 2.861 0.588 3.050 1.00 0.00 C ATOM 470 O SER A 32 3.035 1.181 1.973 1.00 0.00 O ATOM 471 CB SER A 32 3.831 1.302 5.259 1.00 0.00 C ATOM 472 OG SER A 32 3.956 2.680 4.922 1.00 0.00 O ATOM 0 H SER A 32 5.113 1.290 2.453 1.00 0.00 H new ATOM 0 HA SER A 32 4.096 -0.624 4.317 1.00 0.00 H new ATOM 0 HB2 SER A 32 2.846 1.114 5.687 1.00 0.00 H new ATOM 0 HB3 SER A 32 4.565 1.040 6.021 1.00 0.00 H new ATOM 0 HG SER A 32 3.822 3.226 5.724 1.00 0.00 H new ATOM 478 N GLY A 33 1.698 0.049 3.399 1.00 0.00 N ATOM 479 CA GLY A 33 0.509 0.248 2.596 1.00 0.00 C ATOM 480 C GLY A 33 -0.620 0.704 3.470 1.00 0.00 C ATOM 481 O GLY A 33 -1.022 -0.013 4.395 1.00 0.00 O ATOM 0 H GLY A 33 1.559 -0.526 4.230 1.00 0.00 H new ATOM 0 HA2 GLY A 33 0.702 0.988 1.820 1.00 0.00 H new ATOM 0 HA3 GLY A 33 0.239 -0.680 2.092 1.00 0.00 H new ATOM 485 N ARG A 34 -1.109 1.889 3.219 1.00 0.00 N ATOM 486 CA ARG A 34 -2.091 2.508 4.075 1.00 0.00 C ATOM 487 C ARG A 34 -3.413 2.644 3.324 1.00 0.00 C ATOM 488 O ARG A 34 -3.472 3.203 2.224 1.00 0.00 O ATOM 489 CB ARG A 34 -1.560 3.887 4.506 1.00 0.00 C ATOM 490 CG ARG A 34 -0.107 3.833 4.992 1.00 0.00 C ATOM 491 CD ARG A 34 0.467 5.203 5.298 1.00 0.00 C ATOM 492 NE ARG A 34 -0.059 5.788 6.535 1.00 0.00 N ATOM 493 CZ ARG A 34 0.146 7.057 6.918 1.00 0.00 C ATOM 494 NH1 ARG A 34 0.612 7.954 6.048 1.00 0.00 N ATOM 495 NH2 ARG A 34 -0.175 7.441 8.151 1.00 0.00 N ATOM 0 H ARG A 34 -0.839 2.455 2.415 1.00 0.00 H new ATOM 0 HA ARG A 34 -2.267 1.897 4.960 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -1.633 4.579 3.667 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -2.191 4.283 5.302 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -0.052 3.214 5.887 1.00 0.00 H new ATOM 0 HG3 ARG A 34 0.507 3.350 4.232 1.00 0.00 H new ATOM 0 HD2 ARG A 34 1.552 5.127 5.373 1.00 0.00 H new ATOM 0 HD3 ARG A 34 0.251 5.874 4.466 1.00 0.00 H new ATOM 0 HE ARG A 34 -0.618 5.191 7.145 1.00 0.00 H new ATOM 0 HH11 ARG A 34 0.814 7.676 5.088 1.00 0.00 H new ATOM 0 HH12 ARG A 34 0.767 8.918 6.343 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -0.577 6.770 8.806 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -0.019 8.406 8.441 1.00 0.00 H new ATOM 509 N CYS A 35 -4.456 2.125 3.893 1.00 0.00 N ATOM 510 CA CYS A 35 -5.758 2.171 3.271 1.00 0.00 C ATOM 511 C CYS A 35 -6.423 3.493 3.590 1.00 0.00 C ATOM 512 O CYS A 35 -6.387 3.968 4.735 1.00 0.00 O ATOM 513 CB CYS A 35 -6.603 1.000 3.742 1.00 0.00 C ATOM 514 SG CYS A 35 -5.764 -0.600 3.542 1.00 0.00 S ATOM 0 H CYS A 35 -4.437 1.657 4.799 1.00 0.00 H new ATOM 0 HA CYS A 35 -5.651 2.091 2.189 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -6.859 1.142 4.792 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -7.539 0.986 3.184 1.00 0.00 H new ATOM 519 N ARG A 36 -6.939 4.135 2.576 1.00 0.00 N ATOM 520 CA ARG A 36 -7.538 5.433 2.736 1.00 0.00 C ATOM 521 C ARG A 36 -9.050 5.406 2.537 1.00 0.00 C ATOM 522 O ARG A 36 -9.611 4.361 2.192 1.00 0.00 O ATOM 523 CB ARG A 36 -6.834 6.416 1.824 1.00 0.00 C ATOM 524 CG ARG A 36 -5.338 6.594 2.153 1.00 0.00 C ATOM 525 CD ARG A 36 -5.090 7.361 3.461 1.00 0.00 C ATOM 526 NE ARG A 36 -5.704 6.752 4.653 1.00 0.00 N ATOM 527 CZ ARG A 36 -6.331 7.442 5.618 1.00 0.00 C ATOM 528 NH1 ARG A 36 -6.310 8.777 5.619 1.00 0.00 N ATOM 529 NH2 ARG A 36 -6.953 6.797 6.586 1.00 0.00 N ATOM 0 H ARG A 36 -6.956 3.776 1.621 1.00 0.00 H new ATOM 0 HA ARG A 36 -7.404 5.764 3.766 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -6.934 6.079 0.792 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -7.331 7.384 1.892 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -4.869 5.612 2.221 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -4.853 7.123 1.332 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -4.015 7.440 3.622 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -5.472 8.376 3.350 1.00 0.00 H new ATOM 0 HE ARG A 36 -5.649 5.738 4.752 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -5.815 9.280 4.883 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -6.789 9.294 6.356 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -6.956 5.777 6.599 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -7.431 7.318 7.321 1.00 0.00 H new ATOM 543 N ASP A 37 -9.697 6.567 2.707 1.00 0.00 N ATOM 544 CA ASP A 37 -11.179 6.682 2.662 1.00 0.00 C ATOM 545 C ASP A 37 -11.742 6.416 1.272 1.00 0.00 C ATOM 546 O ASP A 37 -12.926 6.181 1.116 1.00 0.00 O ATOM 547 CB ASP A 37 -11.692 8.053 3.176 1.00 0.00 C ATOM 548 CG ASP A 37 -11.457 9.212 2.221 1.00 0.00 C ATOM 549 OD1 ASP A 37 -12.392 9.600 1.478 1.00 0.00 O ATOM 550 OD2 ASP A 37 -10.345 9.764 2.195 1.00 0.00 O ATOM 0 H ASP A 37 -9.221 7.453 2.879 1.00 0.00 H new ATOM 0 HA ASP A 37 -11.542 5.908 3.338 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -12.761 7.975 3.377 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -11.205 8.276 4.125 1.00 0.00 H new ATOM 555 N ASP A 38 -10.896 6.450 0.264 1.00 0.00 N ATOM 556 CA ASP A 38 -11.338 6.136 -1.106 1.00 0.00 C ATOM 557 C ASP A 38 -11.307 4.647 -1.370 1.00 0.00 C ATOM 558 O ASP A 38 -11.486 4.214 -2.505 1.00 0.00 O ATOM 559 CB ASP A 38 -10.503 6.860 -2.176 1.00 0.00 C ATOM 560 CG ASP A 38 -10.836 8.321 -2.303 1.00 0.00 C ATOM 561 OD1 ASP A 38 -10.075 9.167 -1.811 1.00 0.00 O ATOM 562 OD2 ASP A 38 -11.885 8.650 -2.884 1.00 0.00 O ATOM 0 H ASP A 38 -9.908 6.687 0.350 1.00 0.00 H new ATOM 0 HA ASP A 38 -12.365 6.494 -1.177 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -9.445 6.755 -1.934 1.00 0.00 H new ATOM 0 HB3 ASP A 38 -10.659 6.374 -3.139 1.00 0.00 H new ATOM 567 N PHE A 39 -11.034 3.864 -0.311 1.00 0.00 N ATOM 568 CA PHE A 39 -10.934 2.383 -0.358 1.00 0.00 C ATOM 569 C PHE A 39 -9.696 1.931 -1.113 1.00 0.00 C ATOM 570 O PHE A 39 -9.421 0.740 -1.225 1.00 0.00 O ATOM 571 CB PHE A 39 -12.192 1.700 -0.952 1.00 0.00 C ATOM 572 CG PHE A 39 -13.456 1.866 -0.152 1.00 0.00 C ATOM 573 CD1 PHE A 39 -13.719 1.038 0.928 1.00 0.00 C ATOM 574 CD2 PHE A 39 -14.389 2.832 -0.491 1.00 0.00 C ATOM 575 CE1 PHE A 39 -14.887 1.172 1.654 1.00 0.00 C ATOM 576 CE2 PHE A 39 -15.556 2.972 0.231 1.00 0.00 C ATOM 577 CZ PHE A 39 -15.807 2.142 1.305 1.00 0.00 C ATOM 0 H PHE A 39 -10.873 4.244 0.622 1.00 0.00 H new ATOM 0 HA PHE A 39 -10.856 2.066 0.682 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -12.361 2.097 -1.953 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -11.989 0.635 -1.061 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -13.002 0.279 1.205 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -14.200 3.484 -1.331 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -15.080 0.520 2.493 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -16.273 3.731 -0.044 1.00 0.00 H new ATOM 0 HZ PHE A 39 -16.720 2.251 1.871 1.00 0.00 H new ATOM 587 N ARG A 40 -8.937 2.874 -1.596 1.00 0.00 N ATOM 588 CA ARG A 40 -7.765 2.576 -2.346 1.00 0.00 C ATOM 589 C ARG A 40 -6.564 2.723 -1.420 1.00 0.00 C ATOM 590 O ARG A 40 -6.646 3.413 -0.386 1.00 0.00 O ATOM 591 CB ARG A 40 -7.651 3.522 -3.551 1.00 0.00 C ATOM 592 CG ARG A 40 -6.672 3.051 -4.622 1.00 0.00 C ATOM 593 CD ARG A 40 -7.197 1.833 -5.367 1.00 0.00 C ATOM 594 NE ARG A 40 -8.362 2.168 -6.187 1.00 0.00 N ATOM 595 CZ ARG A 40 -9.090 1.293 -6.893 1.00 0.00 C ATOM 596 NH1 ARG A 40 -8.905 -0.026 -6.740 1.00 0.00 N ATOM 597 NH2 ARG A 40 -10.045 1.740 -7.706 1.00 0.00 N ATOM 0 H ARG A 40 -9.120 3.870 -1.477 1.00 0.00 H new ATOM 0 HA ARG A 40 -7.808 1.558 -2.733 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -8.637 3.640 -4.001 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -7.342 4.506 -3.199 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -6.490 3.860 -5.330 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -5.715 2.810 -4.160 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -6.410 1.425 -6.001 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -7.465 1.055 -4.652 1.00 0.00 H new ATOM 0 HE ARG A 40 -8.643 3.148 -6.224 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -8.206 -0.370 -6.082 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -9.464 -0.686 -7.282 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -10.218 2.742 -7.788 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -10.604 1.080 -8.247 1.00 0.00 H new ATOM 611 N CYS A 41 -5.487 2.083 -1.761 1.00 0.00 N ATOM 612 CA CYS A 41 -4.304 2.109 -0.953 1.00 0.00 C ATOM 613 C CYS A 41 -3.339 3.176 -1.365 1.00 0.00 C ATOM 614 O CYS A 41 -3.008 3.318 -2.549 1.00 0.00 O ATOM 615 CB CYS A 41 -3.602 0.772 -0.991 1.00 0.00 C ATOM 616 SG CYS A 41 -4.448 -0.530 -0.094 1.00 0.00 S ATOM 0 H CYS A 41 -5.403 1.525 -2.611 1.00 0.00 H new ATOM 0 HA CYS A 41 -4.637 2.332 0.061 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -3.486 0.465 -2.030 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -2.600 0.889 -0.579 1.00 0.00 H new ATOM 621 N TRP A 42 -2.913 3.918 -0.394 1.00 0.00 N ATOM 622 CA TRP A 42 -1.854 4.853 -0.527 1.00 0.00 C ATOM 623 C TRP A 42 -0.678 4.236 0.187 1.00 0.00 C ATOM 624 O TRP A 42 -0.692 4.065 1.402 1.00 0.00 O ATOM 625 CB TRP A 42 -2.222 6.217 0.071 1.00 0.00 C ATOM 626 CG TRP A 42 -2.593 7.267 -0.954 1.00 0.00 C ATOM 627 CD1 TRP A 42 -1.739 8.140 -1.562 1.00 0.00 C ATOM 628 CD2 TRP A 42 -3.900 7.569 -1.482 1.00 0.00 C ATOM 629 NE1 TRP A 42 -2.420 8.953 -2.431 1.00 0.00 N ATOM 630 CE2 TRP A 42 -3.742 8.627 -2.401 1.00 0.00 C ATOM 631 CE3 TRP A 42 -5.178 7.051 -1.276 1.00 0.00 C ATOM 632 CZ2 TRP A 42 -4.815 9.170 -3.104 1.00 0.00 C ATOM 633 CZ3 TRP A 42 -6.242 7.593 -1.972 1.00 0.00 C ATOM 634 CH2 TRP A 42 -6.055 8.642 -2.874 1.00 0.00 C ATOM 0 H TRP A 42 -3.310 3.885 0.545 1.00 0.00 H new ATOM 0 HA TRP A 42 -1.628 5.049 -1.575 1.00 0.00 H new ATOM 0 HB2 TRP A 42 -3.058 6.086 0.758 1.00 0.00 H new ATOM 0 HB3 TRP A 42 -1.380 6.582 0.659 1.00 0.00 H new ATOM 0 HD1 TRP A 42 -0.675 8.185 -1.384 1.00 0.00 H new ATOM 0 HE1 TRP A 42 -2.004 9.684 -3.007 1.00 0.00 H new ATOM 0 HE3 TRP A 42 -5.334 6.238 -0.583 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 -4.673 9.979 -3.805 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 -7.235 7.198 -1.815 1.00 0.00 H new ATOM 0 HH2 TRP A 42 -6.907 9.045 -3.401 1.00 0.00 H new ATOM 645 N CYS A 43 0.272 3.821 -0.564 1.00 0.00 N ATOM 646 CA CYS A 43 1.399 3.126 -0.032 1.00 0.00 C ATOM 647 C CYS A 43 2.621 4.005 -0.130 1.00 0.00 C ATOM 648 O CYS A 43 2.846 4.666 -1.166 1.00 0.00 O ATOM 649 CB CYS A 43 1.602 1.815 -0.800 1.00 0.00 C ATOM 650 SG CYS A 43 0.157 0.693 -0.721 1.00 0.00 S ATOM 0 H CYS A 43 0.297 3.952 -1.575 1.00 0.00 H new ATOM 0 HA CYS A 43 1.228 2.886 1.017 1.00 0.00 H new ATOM 0 HB2 CYS A 43 1.818 2.044 -1.844 1.00 0.00 H new ATOM 0 HB3 CYS A 43 2.475 1.300 -0.399 1.00 0.00 H new ATOM 655 N THR A 44 3.399 4.031 0.911 1.00 0.00 N ATOM 656 CA THR A 44 4.551 4.866 0.955 1.00 0.00 C ATOM 657 C THR A 44 5.700 4.223 0.171 1.00 0.00 C ATOM 658 O THR A 44 6.173 3.130 0.514 1.00 0.00 O ATOM 659 CB THR A 44 4.991 5.106 2.418 1.00 0.00 C ATOM 660 OG1 THR A 44 3.884 5.599 3.202 1.00 0.00 O ATOM 661 CG2 THR A 44 6.125 6.113 2.476 1.00 0.00 C ATOM 0 H THR A 44 3.249 3.472 1.751 1.00 0.00 H new ATOM 0 HA THR A 44 4.298 5.824 0.501 1.00 0.00 H new ATOM 0 HB THR A 44 5.332 4.154 2.826 1.00 0.00 H new ATOM 0 HG1 THR A 44 3.171 5.907 2.604 1.00 0.00 H new ATOM 0 HG21 THR A 44 6.421 6.269 3.514 1.00 0.00 H new ATOM 0 HG22 THR A 44 6.976 5.736 1.909 1.00 0.00 H new ATOM 0 HG23 THR A 44 5.794 7.059 2.047 1.00 0.00 H new ATOM 669 N LYS A 45 6.105 4.871 -0.888 1.00 0.00 N ATOM 670 CA LYS A 45 7.223 4.421 -1.678 1.00 0.00 C ATOM 671 C LYS A 45 8.322 5.460 -1.627 1.00 0.00 C ATOM 672 O LYS A 45 8.084 6.589 -1.186 1.00 0.00 O ATOM 673 CB LYS A 45 6.824 4.094 -3.135 1.00 0.00 C ATOM 674 CG LYS A 45 6.086 5.198 -3.892 1.00 0.00 C ATOM 675 CD LYS A 45 6.072 4.923 -5.405 1.00 0.00 C ATOM 676 CE LYS A 45 5.433 3.576 -5.791 1.00 0.00 C ATOM 677 NZ LYS A 45 3.964 3.536 -5.591 1.00 0.00 N ATOM 0 H LYS A 45 5.669 5.728 -1.229 1.00 0.00 H new ATOM 0 HA LYS A 45 7.588 3.487 -1.250 1.00 0.00 H new ATOM 0 HB2 LYS A 45 7.727 3.842 -3.690 1.00 0.00 H new ATOM 0 HB3 LYS A 45 6.195 3.203 -3.127 1.00 0.00 H new ATOM 0 HG2 LYS A 45 5.063 5.273 -3.524 1.00 0.00 H new ATOM 0 HG3 LYS A 45 6.565 6.158 -3.699 1.00 0.00 H new ATOM 0 HD2 LYS A 45 5.531 5.727 -5.905 1.00 0.00 H new ATOM 0 HD3 LYS A 45 7.096 4.948 -5.778 1.00 0.00 H new ATOM 0 HE2 LYS A 45 5.655 3.365 -6.837 1.00 0.00 H new ATOM 0 HE3 LYS A 45 5.893 2.783 -5.201 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 3.574 2.690 -6.053 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 3.753 3.503 -4.573 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 3.534 4.387 -6.006 1.00 0.00 H new ATOM 691 N ASN A 46 9.504 5.096 -2.049 1.00 0.00 N ATOM 692 CA ASN A 46 10.626 6.020 -2.009 1.00 0.00 C ATOM 693 C ASN A 46 10.590 6.924 -3.218 1.00 0.00 C ATOM 694 O ASN A 46 10.185 6.500 -4.315 1.00 0.00 O ATOM 695 CB ASN A 46 11.985 5.294 -1.955 1.00 0.00 C ATOM 696 CG ASN A 46 12.153 4.369 -0.757 1.00 0.00 C ATOM 697 OD1 ASN A 46 11.544 4.556 0.301 1.00 0.00 O ATOM 698 ND2 ASN A 46 12.996 3.382 -0.899 1.00 0.00 N ATOM 0 H ASN A 46 9.723 4.173 -2.424 1.00 0.00 H new ATOM 0 HA ASN A 46 10.527 6.605 -1.095 1.00 0.00 H new ATOM 0 HB2 ASN A 46 12.110 4.713 -2.869 1.00 0.00 H new ATOM 0 HB3 ASN A 46 12.781 6.038 -1.939 1.00 0.00 H new ATOM 0 HD21 ASN A 46 13.166 2.741 -0.124 1.00 0.00 H new ATOM 0 HD22 ASN A 46 13.485 3.252 -1.785 1.00 0.00 H new ATOM 705 N CYS A 47 10.987 8.140 -3.027 1.00 0.00 N ATOM 706 CA CYS A 47 11.020 9.110 -4.073 1.00 0.00 C ATOM 707 C CYS A 47 12.293 9.938 -3.963 1.00 0.00 C ATOM 708 O CYS A 47 13.253 9.661 -4.712 1.00 0.00 O ATOM 709 CB CYS A 47 9.741 9.976 -4.069 1.00 0.00 C ATOM 710 SG CYS A 47 9.332 10.760 -2.462 1.00 0.00 S ATOM 711 OXT CYS A 47 12.385 10.822 -3.100 1.00 0.00 O ATOM 0 H CYS A 47 11.303 8.493 -2.124 1.00 0.00 H new ATOM 0 HA CYS A 47 11.038 8.603 -5.038 1.00 0.00 H new ATOM 0 HB2 CYS A 47 9.850 10.759 -4.820 1.00 0.00 H new ATOM 0 HB3 CYS A 47 8.900 9.354 -4.376 1.00 0.00 H new TER 716 CYS A 47