USER MOD reduce.3.24.130724 H: found=0, std=0, add=226, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 226 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 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 ASN : amide:sc= -0.112 K(o=-0.11,f=-3.2!) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 13 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=-0.043) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot -43:sc= 0.0336 USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 28 HIS : no HD1:sc=-0.00978 X(o=-0.0098,f=0) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 18 N CYS A 2 7.800 6.880 1.997 1.00 0.00 N ATOM 19 CA CYS A 2 6.812 5.917 1.416 1.00 0.00 C ATOM 20 C CYS A 2 6.008 5.238 2.533 1.00 0.00 C ATOM 21 O CYS A 2 6.397 5.252 3.686 1.00 0.00 O ATOM 22 CB CYS A 2 7.652 4.886 0.653 1.00 0.00 C ATOM 23 SG CYS A 2 8.722 3.987 1.809 1.00 0.00 S ATOM 0 HA CYS A 2 6.092 6.413 0.765 1.00 0.00 H new ATOM 0 HB2 CYS A 2 6.999 4.188 0.129 1.00 0.00 H new ATOM 0 HB3 CYS A 2 8.257 5.385 -0.104 1.00 0.00 H new ATOM 28 N LEU A 3 4.889 4.645 2.196 1.00 0.00 N ATOM 29 CA LEU A 3 4.055 3.963 3.234 1.00 0.00 C ATOM 30 C LEU A 3 4.455 2.487 3.339 1.00 0.00 C ATOM 31 O LEU A 3 4.435 1.759 2.363 1.00 0.00 O ATOM 32 CB LEU A 3 2.607 4.101 2.748 1.00 0.00 C ATOM 33 CG LEU A 3 2.220 5.582 2.687 1.00 0.00 C ATOM 34 CD1 LEU A 3 0.964 5.746 1.827 1.00 0.00 C ATOM 35 CD2 LEU A 3 1.938 6.096 4.102 1.00 0.00 C ATOM 0 H LEU A 3 4.517 4.604 1.247 1.00 0.00 H new ATOM 0 HA LEU A 3 4.187 4.401 4.223 1.00 0.00 H new ATOM 0 HB2 LEU A 3 2.499 3.646 1.763 1.00 0.00 H new ATOM 0 HB3 LEU A 3 1.935 3.567 3.421 1.00 0.00 H new ATOM 0 HG LEU A 3 3.039 6.153 2.249 1.00 0.00 H new ATOM 0 HD11 LEU A 3 0.688 6.800 1.783 1.00 0.00 H new ATOM 0 HD12 LEU A 3 1.163 5.381 0.819 1.00 0.00 H new ATOM 0 HD13 LEU A 3 0.146 5.175 2.265 1.00 0.00 H new ATOM 0 HD21 LEU A 3 1.663 7.150 4.058 1.00 0.00 H new ATOM 0 HD22 LEU A 3 1.119 5.525 4.540 1.00 0.00 H new ATOM 0 HD23 LEU A 3 2.831 5.980 4.716 1.00 0.00 H new ATOM 47 N GLY A 4 4.826 2.044 4.515 1.00 0.00 N ATOM 48 CA GLY A 4 5.239 0.619 4.689 1.00 0.00 C ATOM 49 C GLY A 4 4.026 -0.247 5.047 1.00 0.00 C ATOM 50 O GLY A 4 2.897 0.084 4.734 1.00 0.00 O ATOM 0 H GLY A 4 4.860 2.610 5.363 1.00 0.00 H new ATOM 0 HA2 GLY A 4 5.698 0.252 3.771 1.00 0.00 H new ATOM 0 HA3 GLY A 4 5.992 0.545 5.474 1.00 0.00 H new ATOM 54 N PHE A 5 4.260 -1.360 5.698 1.00 0.00 N ATOM 55 CA PHE A 5 3.135 -2.268 6.084 1.00 0.00 C ATOM 56 C PHE A 5 2.408 -1.716 7.316 1.00 0.00 C ATOM 57 O PHE A 5 3.014 -1.471 8.344 1.00 0.00 O ATOM 58 CB PHE A 5 3.807 -3.606 6.418 1.00 0.00 C ATOM 59 CG PHE A 5 2.903 -4.763 6.046 1.00 0.00 C ATOM 60 CD1 PHE A 5 1.516 -4.680 6.243 1.00 0.00 C ATOM 61 CD2 PHE A 5 3.462 -5.931 5.509 1.00 0.00 C ATOM 62 CE1 PHE A 5 0.695 -5.762 5.902 1.00 0.00 C ATOM 63 CE2 PHE A 5 2.640 -7.010 5.168 1.00 0.00 C ATOM 64 CZ PHE A 5 1.257 -6.926 5.366 1.00 0.00 C ATOM 0 H PHE A 5 5.186 -1.680 5.980 1.00 0.00 H new ATOM 0 HA PHE A 5 2.392 -2.366 5.292 1.00 0.00 H new ATOM 0 HB2 PHE A 5 4.752 -3.689 5.881 1.00 0.00 H new ATOM 0 HB3 PHE A 5 4.040 -3.647 7.482 1.00 0.00 H new ATOM 0 HD1 PHE A 5 1.082 -3.782 6.657 1.00 0.00 H new ATOM 0 HD2 PHE A 5 4.529 -5.998 5.358 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -0.373 -5.698 6.053 1.00 0.00 H new ATOM 0 HE2 PHE A 5 3.072 -7.908 4.752 1.00 0.00 H new ATOM 0 HZ PHE A 5 0.623 -7.760 5.105 1.00 0.00 H new ATOM 74 N GLY A 6 1.115 -1.524 7.223 1.00 0.00 N ATOM 75 CA GLY A 6 0.347 -0.995 8.390 1.00 0.00 C ATOM 76 C GLY A 6 -0.179 0.411 8.084 1.00 0.00 C ATOM 77 O GLY A 6 -1.287 0.755 8.451 1.00 0.00 O ATOM 0 H GLY A 6 0.559 -1.711 6.389 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -0.485 -1.661 8.619 1.00 0.00 H new ATOM 0 HA3 GLY A 6 0.986 -0.968 9.273 1.00 0.00 H new ATOM 81 N LYS A 7 0.607 1.229 7.423 1.00 0.00 N ATOM 82 CA LYS A 7 0.150 2.619 7.104 1.00 0.00 C ATOM 83 C LYS A 7 -1.045 2.590 6.143 1.00 0.00 C ATOM 84 O LYS A 7 -1.093 1.801 5.216 1.00 0.00 O ATOM 85 CB LYS A 7 1.354 3.303 6.449 1.00 0.00 C ATOM 86 CG LYS A 7 2.329 3.763 7.536 1.00 0.00 C ATOM 87 CD LYS A 7 3.390 4.683 6.926 1.00 0.00 C ATOM 88 CE LYS A 7 4.632 4.698 7.825 1.00 0.00 C ATOM 89 NZ LYS A 7 5.604 5.594 7.136 1.00 0.00 N ATOM 0 H LYS A 7 1.543 0.994 7.092 1.00 0.00 H new ATOM 0 HA LYS A 7 -0.181 3.150 7.996 1.00 0.00 H new ATOM 0 HB2 LYS A 7 1.851 2.614 5.767 1.00 0.00 H new ATOM 0 HB3 LYS A 7 1.024 4.156 5.856 1.00 0.00 H new ATOM 0 HG2 LYS A 7 1.788 4.288 8.323 1.00 0.00 H new ATOM 0 HG3 LYS A 7 2.806 2.899 7.999 1.00 0.00 H new ATOM 0 HD2 LYS A 7 3.655 4.337 5.927 1.00 0.00 H new ATOM 0 HD3 LYS A 7 2.993 5.693 6.819 1.00 0.00 H new ATOM 0 HE2 LYS A 7 4.392 5.070 8.821 1.00 0.00 H new ATOM 0 HE3 LYS A 7 5.041 3.695 7.949 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 6.479 5.652 7.695 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 5.820 5.212 6.193 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 5.192 6.544 7.039 1.00 0.00 H new ATOM 103 N GLY A 8 -2.012 3.449 6.366 1.00 0.00 N ATOM 104 CA GLY A 8 -3.215 3.487 5.482 1.00 0.00 C ATOM 105 C GLY A 8 -2.895 4.268 4.203 1.00 0.00 C ATOM 106 O GLY A 8 -2.168 5.244 4.227 1.00 0.00 O ATOM 0 H GLY A 8 -2.017 4.128 7.127 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -3.526 2.473 5.231 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -4.048 3.955 6.006 1.00 0.00 H new ATOM 110 N CYS A 9 -3.436 3.843 3.089 1.00 0.00 N ATOM 111 CA CYS A 9 -3.171 4.554 1.799 1.00 0.00 C ATOM 112 C CYS A 9 -4.414 4.517 0.899 1.00 0.00 C ATOM 113 O CYS A 9 -5.443 3.980 1.266 1.00 0.00 O ATOM 114 CB CYS A 9 -2.011 3.788 1.149 1.00 0.00 C ATOM 115 SG CYS A 9 -2.404 2.021 1.069 1.00 0.00 S ATOM 0 H CYS A 9 -4.051 3.033 3.016 1.00 0.00 H new ATOM 0 HA CYS A 9 -2.928 5.605 1.955 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -1.826 4.174 0.146 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.097 3.940 1.723 1.00 0.00 H new ATOM 120 N ASN A 10 -4.320 5.082 -0.280 1.00 0.00 N ATOM 121 CA ASN A 10 -5.486 5.079 -1.214 1.00 0.00 C ATOM 122 C ASN A 10 -5.139 4.301 -2.491 1.00 0.00 C ATOM 123 O ASN A 10 -3.996 4.276 -2.907 1.00 0.00 O ATOM 124 CB ASN A 10 -5.747 6.553 -1.536 1.00 0.00 C ATOM 125 CG ASN A 10 -6.671 7.164 -0.475 1.00 0.00 C ATOM 126 OD1 ASN A 10 -7.301 6.456 0.289 1.00 0.00 O ATOM 127 ND2 ASN A 10 -6.781 8.462 -0.396 1.00 0.00 N ATOM 0 H ASN A 10 -3.484 5.546 -0.635 1.00 0.00 H new ATOM 0 HA ASN A 10 -6.362 4.599 -0.777 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -4.804 7.100 -1.568 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -6.202 6.644 -2.522 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -7.393 8.880 0.304 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -6.255 9.058 -1.035 1.00 0.00 H new ATOM 134 N PRO A 11 -6.145 3.690 -3.075 1.00 0.00 N ATOM 135 CA PRO A 11 -5.943 2.902 -4.320 1.00 0.00 C ATOM 136 C PRO A 11 -5.632 3.830 -5.504 1.00 0.00 C ATOM 137 O PRO A 11 -4.772 3.541 -6.315 1.00 0.00 O ATOM 138 CB PRO A 11 -7.278 2.183 -4.511 1.00 0.00 C ATOM 139 CG PRO A 11 -8.277 3.029 -3.788 1.00 0.00 C ATOM 140 CD PRO A 11 -7.548 3.676 -2.639 1.00 0.00 C ATOM 0 HA PRO A 11 -5.102 2.211 -4.259 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -7.529 2.091 -5.568 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -7.245 1.173 -4.102 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -8.698 3.783 -4.453 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -9.108 2.423 -3.427 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -7.917 4.684 -2.448 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -7.674 3.110 -1.716 1.00 0.00 H new ATOM 148 N SER A 12 -6.317 4.946 -5.602 1.00 0.00 N ATOM 149 CA SER A 12 -6.052 5.898 -6.726 1.00 0.00 C ATOM 150 C SER A 12 -4.702 6.593 -6.511 1.00 0.00 C ATOM 151 O SER A 12 -3.907 6.714 -7.424 1.00 0.00 O ATOM 152 CB SER A 12 -7.196 6.913 -6.674 1.00 0.00 C ATOM 153 OG SER A 12 -8.385 6.307 -7.165 1.00 0.00 O ATOM 0 H SER A 12 -7.047 5.237 -4.952 1.00 0.00 H new ATOM 0 HA SER A 12 -6.006 5.396 -7.692 1.00 0.00 H new ATOM 0 HB2 SER A 12 -7.346 7.257 -5.651 1.00 0.00 H new ATOM 0 HB3 SER A 12 -6.947 7.790 -7.272 1.00 0.00 H new ATOM 0 HG SER A 12 -9.120 6.954 -7.131 1.00 0.00 H new ATOM 159 N ASN A 13 -4.436 7.036 -5.306 1.00 0.00 N ATOM 160 CA ASN A 13 -3.135 7.710 -5.016 1.00 0.00 C ATOM 161 C ASN A 13 -2.231 6.754 -4.226 1.00 0.00 C ATOM 162 O ASN A 13 -1.930 6.974 -3.067 1.00 0.00 O ATOM 163 CB ASN A 13 -3.498 8.946 -4.186 1.00 0.00 C ATOM 164 CG ASN A 13 -2.450 10.040 -4.413 1.00 0.00 C ATOM 165 OD1 ASN A 13 -1.403 10.032 -3.795 1.00 0.00 O ATOM 166 ND2 ASN A 13 -2.688 10.988 -5.280 1.00 0.00 N ATOM 0 H ASN A 13 -5.068 6.959 -4.509 1.00 0.00 H new ATOM 0 HA ASN A 13 -2.592 7.990 -5.919 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -4.486 9.310 -4.469 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -3.545 8.686 -3.128 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -1.996 11.720 -5.438 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -3.566 10.996 -5.799 1.00 0.00 H new ATOM 173 N ASP A 14 -1.808 5.687 -4.854 1.00 0.00 N ATOM 174 CA ASP A 14 -0.930 4.694 -4.160 1.00 0.00 C ATOM 175 C ASP A 14 0.455 5.297 -3.889 1.00 0.00 C ATOM 176 O ASP A 14 1.184 5.636 -4.802 1.00 0.00 O ATOM 177 CB ASP A 14 -0.825 3.509 -5.129 1.00 0.00 C ATOM 178 CG ASP A 14 -1.492 2.277 -4.513 1.00 0.00 C ATOM 179 OD1 ASP A 14 -2.708 2.194 -4.572 1.00 0.00 O ATOM 180 OD2 ASP A 14 -0.775 1.436 -3.997 1.00 0.00 O ATOM 0 H ASP A 14 -2.033 5.459 -5.822 1.00 0.00 H new ATOM 0 HA ASP A 14 -1.334 4.395 -3.193 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -1.304 3.758 -6.076 1.00 0.00 H new ATOM 0 HB3 ASP A 14 0.222 3.297 -5.347 1.00 0.00 H new ATOM 185 N GLN A 15 0.815 5.430 -2.636 1.00 0.00 N ATOM 186 CA GLN A 15 2.150 6.006 -2.282 1.00 0.00 C ATOM 187 C GLN A 15 2.879 5.068 -1.308 1.00 0.00 C ATOM 188 O GLN A 15 3.448 5.498 -0.321 1.00 0.00 O ATOM 189 CB GLN A 15 1.833 7.351 -1.619 1.00 0.00 C ATOM 190 CG GLN A 15 3.042 8.284 -1.739 1.00 0.00 C ATOM 191 CD GLN A 15 2.904 9.149 -2.997 1.00 0.00 C ATOM 192 OE1 GLN A 15 2.011 9.969 -3.090 1.00 0.00 O ATOM 193 NE2 GLN A 15 3.758 9.001 -3.974 1.00 0.00 N ATOM 0 H GLN A 15 0.238 5.163 -1.838 1.00 0.00 H new ATOM 0 HA GLN A 15 2.801 6.129 -3.147 1.00 0.00 H new ATOM 0 HB2 GLN A 15 0.963 7.805 -2.093 1.00 0.00 H new ATOM 0 HB3 GLN A 15 1.581 7.200 -0.569 1.00 0.00 H new ATOM 0 HG2 GLN A 15 3.113 8.919 -0.856 1.00 0.00 H new ATOM 0 HG3 GLN A 15 3.961 7.700 -1.787 1.00 0.00 H new ATOM 0 HE21 GLN A 15 4.507 8.313 -3.897 1.00 0.00 H new ATOM 0 HE22 GLN A 15 3.676 9.573 -4.814 1.00 0.00 H new ATOM 202 N CYS A 16 2.858 3.786 -1.583 1.00 0.00 N ATOM 203 CA CYS A 16 3.538 2.804 -0.682 1.00 0.00 C ATOM 204 C CYS A 16 4.993 2.584 -1.112 1.00 0.00 C ATOM 205 O CYS A 16 5.434 3.077 -2.134 1.00 0.00 O ATOM 206 CB CYS A 16 2.742 1.507 -0.833 1.00 0.00 C ATOM 207 SG CYS A 16 1.391 1.482 0.369 1.00 0.00 S ATOM 0 H CYS A 16 2.397 3.377 -2.396 1.00 0.00 H new ATOM 0 HA CYS A 16 3.565 3.156 0.349 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.344 1.428 -1.845 1.00 0.00 H new ATOM 0 HB3 CYS A 16 3.395 0.648 -0.680 1.00 0.00 H new ATOM 212 N CYS A 17 5.737 1.836 -0.334 1.00 0.00 N ATOM 213 CA CYS A 17 7.164 1.565 -0.685 1.00 0.00 C ATOM 214 C CYS A 17 7.258 0.319 -1.574 1.00 0.00 C ATOM 215 O CYS A 17 6.677 -0.710 -1.280 1.00 0.00 O ATOM 216 CB CYS A 17 7.866 1.328 0.656 1.00 0.00 C ATOM 217 SG CYS A 17 9.337 2.376 0.759 1.00 0.00 S ATOM 0 H CYS A 17 5.416 1.401 0.531 1.00 0.00 H new ATOM 0 HA CYS A 17 7.619 2.386 -1.239 1.00 0.00 H new ATOM 0 HB2 CYS A 17 7.187 1.553 1.479 1.00 0.00 H new ATOM 0 HB3 CYS A 17 8.146 0.279 0.752 1.00 0.00 H new ATOM 222 N LYS A 18 7.983 0.408 -2.661 1.00 0.00 N ATOM 223 CA LYS A 18 8.115 -0.769 -3.578 1.00 0.00 C ATOM 224 C LYS A 18 9.208 -1.730 -3.081 1.00 0.00 C ATOM 225 O LYS A 18 9.249 -2.880 -3.476 1.00 0.00 O ATOM 226 CB LYS A 18 8.495 -0.179 -4.940 1.00 0.00 C ATOM 227 CG LYS A 18 7.353 0.699 -5.465 1.00 0.00 C ATOM 228 CD LYS A 18 6.175 -0.184 -5.892 1.00 0.00 C ATOM 229 CE LYS A 18 4.858 0.554 -5.631 1.00 0.00 C ATOM 230 NZ LYS A 18 3.795 -0.485 -5.759 1.00 0.00 N ATOM 0 H LYS A 18 8.489 1.244 -2.954 1.00 0.00 H new ATOM 0 HA LYS A 18 7.193 -1.348 -3.627 1.00 0.00 H new ATOM 0 HB2 LYS A 18 9.407 0.411 -4.849 1.00 0.00 H new ATOM 0 HB3 LYS A 18 8.704 -0.981 -5.648 1.00 0.00 H new ATOM 0 HG2 LYS A 18 7.034 1.398 -4.692 1.00 0.00 H new ATOM 0 HG3 LYS A 18 7.698 1.294 -6.310 1.00 0.00 H new ATOM 0 HD2 LYS A 18 6.260 -0.434 -6.949 1.00 0.00 H new ATOM 0 HD3 LYS A 18 6.193 -1.123 -5.340 1.00 0.00 H new ATOM 0 HE2 LYS A 18 4.850 1.006 -4.639 1.00 0.00 H new ATOM 0 HE3 LYS A 18 4.709 1.360 -6.349 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 2.864 -0.052 -5.593 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 3.821 -0.893 -6.715 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 3.957 -1.236 -5.058 1.00 0.00 H new ATOM 244 N SER A 19 10.089 -1.273 -2.220 1.00 0.00 N ATOM 245 CA SER A 19 11.173 -2.166 -1.699 1.00 0.00 C ATOM 246 C SER A 19 10.570 -3.339 -0.909 1.00 0.00 C ATOM 247 O SER A 19 11.029 -4.461 -1.007 1.00 0.00 O ATOM 248 CB SER A 19 12.015 -1.279 -0.779 1.00 0.00 C ATOM 249 OG SER A 19 13.196 -1.977 -0.404 1.00 0.00 O ATOM 0 H SER A 19 10.103 -0.320 -1.856 1.00 0.00 H new ATOM 0 HA SER A 19 11.767 -2.599 -2.504 1.00 0.00 H new ATOM 0 HB2 SER A 19 12.274 -0.350 -1.288 1.00 0.00 H new ATOM 0 HB3 SER A 19 11.442 -1.008 0.108 1.00 0.00 H new ATOM 0 HG SER A 19 13.738 -1.411 0.184 1.00 0.00 H new ATOM 255 N SER A 20 9.542 -3.087 -0.133 1.00 0.00 N ATOM 256 CA SER A 20 8.903 -4.186 0.658 1.00 0.00 C ATOM 257 C SER A 20 7.766 -4.849 -0.141 1.00 0.00 C ATOM 258 O SER A 20 7.070 -5.708 0.369 1.00 0.00 O ATOM 259 CB SER A 20 8.352 -3.502 1.908 1.00 0.00 C ATOM 260 OG SER A 20 8.142 -4.474 2.923 1.00 0.00 O ATOM 0 H SER A 20 9.118 -2.167 -0.014 1.00 0.00 H new ATOM 0 HA SER A 20 9.612 -4.978 0.899 1.00 0.00 H new ATOM 0 HB2 SER A 20 9.049 -2.740 2.257 1.00 0.00 H new ATOM 0 HB3 SER A 20 7.416 -2.994 1.676 1.00 0.00 H new ATOM 0 HG SER A 20 7.729 -5.272 2.531 1.00 0.00 H new ATOM 266 N ASN A 21 7.576 -4.461 -1.387 1.00 0.00 N ATOM 267 CA ASN A 21 6.491 -5.063 -2.228 1.00 0.00 C ATOM 268 C ASN A 21 5.136 -4.964 -1.514 1.00 0.00 C ATOM 269 O ASN A 21 4.467 -5.956 -1.283 1.00 0.00 O ATOM 270 CB ASN A 21 6.902 -6.526 -2.439 1.00 0.00 C ATOM 271 CG ASN A 21 7.945 -6.607 -3.556 1.00 0.00 C ATOM 272 OD1 ASN A 21 7.612 -6.881 -4.692 1.00 0.00 O ATOM 273 ND2 ASN A 21 9.202 -6.378 -3.283 1.00 0.00 N ATOM 0 H ASN A 21 8.133 -3.747 -1.857 1.00 0.00 H new ATOM 0 HA ASN A 21 6.375 -4.542 -3.178 1.00 0.00 H new ATOM 0 HB2 ASN A 21 7.310 -6.937 -1.516 1.00 0.00 H new ATOM 0 HB3 ASN A 21 6.030 -7.126 -2.697 1.00 0.00 H new ATOM 0 HD21 ASN A 21 9.902 -6.429 -4.023 1.00 0.00 H new ATOM 0 HD22 ASN A 21 9.483 -6.148 -2.330 1.00 0.00 H new ATOM 280 N LEU A 22 4.729 -3.768 -1.168 1.00 0.00 N ATOM 281 CA LEU A 22 3.420 -3.587 -0.473 1.00 0.00 C ATOM 282 C LEU A 22 2.457 -2.798 -1.365 1.00 0.00 C ATOM 283 O LEU A 22 2.788 -1.740 -1.868 1.00 0.00 O ATOM 284 CB LEU A 22 3.743 -2.797 0.799 1.00 0.00 C ATOM 285 CG LEU A 22 4.493 -3.694 1.789 1.00 0.00 C ATOM 286 CD1 LEU A 22 5.114 -2.831 2.888 1.00 0.00 C ATOM 287 CD2 LEU A 22 3.518 -4.693 2.420 1.00 0.00 C ATOM 0 H LEU A 22 5.249 -2.907 -1.338 1.00 0.00 H new ATOM 0 HA LEU A 22 2.940 -4.539 -0.245 1.00 0.00 H new ATOM 0 HB2 LEU A 22 4.349 -1.925 0.553 1.00 0.00 H new ATOM 0 HB3 LEU A 22 2.823 -2.428 1.253 1.00 0.00 H new ATOM 0 HG LEU A 22 5.277 -4.236 1.261 1.00 0.00 H new ATOM 0 HD11 LEU A 22 5.648 -3.468 3.593 1.00 0.00 H new ATOM 0 HD12 LEU A 22 5.810 -2.120 2.443 1.00 0.00 H new ATOM 0 HD13 LEU A 22 4.327 -2.289 3.413 1.00 0.00 H new ATOM 0 HD21 LEU A 22 4.054 -5.330 3.124 1.00 0.00 H new ATOM 0 HD22 LEU A 22 2.732 -4.151 2.947 1.00 0.00 H new ATOM 0 HD23 LEU A 22 3.073 -5.310 1.639 1.00 0.00 H new ATOM 299 N VAL A 23 1.269 -3.308 -1.562 1.00 0.00 N ATOM 300 CA VAL A 23 0.272 -2.596 -2.422 1.00 0.00 C ATOM 301 C VAL A 23 -0.898 -2.089 -1.568 1.00 0.00 C ATOM 302 O VAL A 23 -1.185 -2.627 -0.515 1.00 0.00 O ATOM 303 CB VAL A 23 -0.212 -3.636 -3.445 1.00 0.00 C ATOM 304 CG1 VAL A 23 0.966 -4.098 -4.308 1.00 0.00 C ATOM 305 CG2 VAL A 23 -0.817 -4.848 -2.722 1.00 0.00 C ATOM 0 H VAL A 23 0.944 -4.189 -1.164 1.00 0.00 H new ATOM 0 HA VAL A 23 0.707 -1.726 -2.914 1.00 0.00 H new ATOM 0 HB VAL A 23 -0.973 -3.179 -4.077 1.00 0.00 H new ATOM 0 HG11 VAL A 23 0.619 -4.835 -5.032 1.00 0.00 H new ATOM 0 HG12 VAL A 23 1.389 -3.243 -4.835 1.00 0.00 H new ATOM 0 HG13 VAL A 23 1.730 -4.545 -3.672 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -1.156 -5.578 -3.457 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -0.062 -5.303 -2.080 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -1.662 -4.525 -2.115 1.00 0.00 H new ATOM 315 N CYS A 24 -1.574 -1.060 -2.015 1.00 0.00 N ATOM 316 CA CYS A 24 -2.724 -0.522 -1.228 1.00 0.00 C ATOM 317 C CYS A 24 -3.987 -1.345 -1.505 1.00 0.00 C ATOM 318 O CYS A 24 -4.447 -1.438 -2.629 1.00 0.00 O ATOM 319 CB CYS A 24 -2.903 0.921 -1.703 1.00 0.00 C ATOM 320 SG CYS A 24 -3.757 1.873 -0.424 1.00 0.00 S ATOM 0 H CYS A 24 -1.379 -0.571 -2.889 1.00 0.00 H new ATOM 0 HA CYS A 24 -2.543 -0.571 -0.154 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -1.932 1.368 -1.917 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -3.475 0.942 -2.630 1.00 0.00 H new ATOM 325 N SER A 25 -4.545 -1.943 -0.483 1.00 0.00 N ATOM 326 CA SER A 25 -5.778 -2.768 -0.667 1.00 0.00 C ATOM 327 C SER A 25 -7.016 -1.868 -0.767 1.00 0.00 C ATOM 328 O SER A 25 -7.035 -0.764 -0.252 1.00 0.00 O ATOM 329 CB SER A 25 -5.857 -3.648 0.581 1.00 0.00 C ATOM 330 OG SER A 25 -6.759 -4.720 0.347 1.00 0.00 O ATOM 0 H SER A 25 -4.198 -1.895 0.475 1.00 0.00 H new ATOM 0 HA SER A 25 -5.742 -3.358 -1.583 1.00 0.00 H new ATOM 0 HB2 SER A 25 -4.869 -4.037 0.828 1.00 0.00 H new ATOM 0 HB3 SER A 25 -6.190 -3.058 1.435 1.00 0.00 H new ATOM 0 HG SER A 25 -6.809 -5.286 1.146 1.00 0.00 H new ATOM 336 N ARG A 26 -8.049 -2.336 -1.424 1.00 0.00 N ATOM 337 CA ARG A 26 -9.296 -1.518 -1.559 1.00 0.00 C ATOM 338 C ARG A 26 -10.357 -1.967 -0.539 1.00 0.00 C ATOM 339 O ARG A 26 -11.532 -1.697 -0.702 1.00 0.00 O ATOM 340 CB ARG A 26 -9.790 -1.774 -2.986 1.00 0.00 C ATOM 341 CG ARG A 26 -8.779 -1.217 -3.993 1.00 0.00 C ATOM 342 CD ARG A 26 -9.206 -1.599 -5.414 1.00 0.00 C ATOM 343 NE ARG A 26 -8.679 -2.979 -5.624 1.00 0.00 N ATOM 344 CZ ARG A 26 -9.437 -4.015 -5.371 1.00 0.00 C ATOM 345 NH1 ARG A 26 -10.454 -4.288 -6.148 1.00 0.00 N ATOM 346 NH2 ARG A 26 -9.177 -4.778 -4.341 1.00 0.00 N ATOM 0 H ARG A 26 -8.083 -3.251 -1.874 1.00 0.00 H new ATOM 0 HA ARG A 26 -9.107 -0.461 -1.371 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -9.926 -2.843 -3.147 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -10.762 -1.303 -3.134 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -8.717 -0.133 -3.900 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -7.785 -1.612 -3.782 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -10.290 -1.571 -5.520 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -8.796 -0.905 -6.148 1.00 0.00 H new ATOM 0 HE ARG A 26 -7.727 -3.115 -5.965 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -10.656 -3.693 -6.951 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -11.045 -5.096 -5.950 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -8.384 -4.565 -3.736 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -9.767 -5.586 -4.143 1.00 0.00 H new ATOM 360 N ALA A 27 -9.954 -2.647 0.510 1.00 0.00 N ATOM 361 CA ALA A 27 -10.939 -3.108 1.537 1.00 0.00 C ATOM 362 C ALA A 27 -10.812 -2.263 2.806 1.00 0.00 C ATOM 363 O ALA A 27 -11.786 -1.743 3.316 1.00 0.00 O ATOM 364 CB ALA A 27 -10.571 -4.566 1.821 1.00 0.00 C ATOM 0 H ALA A 27 -8.984 -2.902 0.698 1.00 0.00 H new ATOM 0 HA ALA A 27 -11.969 -3.011 1.193 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -11.252 -4.974 2.568 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -10.650 -5.147 0.902 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -9.549 -4.617 2.196 1.00 0.00 H new ATOM 370 N HIS A 28 -9.614 -2.122 3.313 1.00 0.00 N ATOM 371 CA HIS A 28 -9.404 -1.309 4.551 1.00 0.00 C ATOM 372 C HIS A 28 -8.550 -0.065 4.249 1.00 0.00 C ATOM 373 O HIS A 28 -8.071 0.593 5.154 1.00 0.00 O ATOM 374 CB HIS A 28 -8.671 -2.246 5.519 1.00 0.00 C ATOM 375 CG HIS A 28 -9.609 -3.327 5.991 1.00 0.00 C ATOM 376 ND1 HIS A 28 -9.166 -4.603 6.307 1.00 0.00 N ATOM 377 CD2 HIS A 28 -10.965 -3.338 6.207 1.00 0.00 C ATOM 378 CE1 HIS A 28 -10.238 -5.320 6.691 1.00 0.00 C ATOM 379 NE2 HIS A 28 -11.360 -4.597 6.648 1.00 0.00 N ATOM 0 H HIS A 28 -8.768 -2.536 2.922 1.00 0.00 H new ATOM 0 HA HIS A 28 -10.344 -0.944 4.965 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -7.807 -2.691 5.025 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -8.294 -1.681 6.371 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -11.625 -2.496 6.057 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -10.196 -6.355 6.997 1.00 0.00 H new ATOM 0 HE2 HIS A 28 -12.303 -4.902 6.887 1.00 0.00 H new ATOM 387 N ARG A 29 -8.360 0.264 2.985 1.00 0.00 N ATOM 388 CA ARG A 29 -7.540 1.465 2.614 1.00 0.00 C ATOM 389 C ARG A 29 -6.187 1.437 3.340 1.00 0.00 C ATOM 390 O ARG A 29 -5.852 2.335 4.092 1.00 0.00 O ATOM 391 CB ARG A 29 -8.373 2.677 3.051 1.00 0.00 C ATOM 392 CG ARG A 29 -8.639 3.580 1.843 1.00 0.00 C ATOM 393 CD ARG A 29 -10.143 3.621 1.555 1.00 0.00 C ATOM 394 NE ARG A 29 -10.417 5.026 1.142 1.00 0.00 N ATOM 395 CZ ARG A 29 -10.815 5.901 2.027 1.00 0.00 C ATOM 396 NH1 ARG A 29 -12.067 5.926 2.402 1.00 0.00 N ATOM 397 NH2 ARG A 29 -9.958 6.745 2.540 1.00 0.00 N ATOM 0 H ARG A 29 -8.742 -0.253 2.193 1.00 0.00 H new ATOM 0 HA ARG A 29 -7.319 1.495 1.547 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -9.316 2.345 3.485 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -7.845 3.234 3.825 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -8.268 4.586 2.039 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -8.101 3.207 0.971 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -10.414 2.918 0.767 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -10.722 3.349 2.438 1.00 0.00 H new ATOM 0 HE ARG A 29 -10.294 5.305 0.169 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -12.732 5.263 2.004 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -12.379 6.609 3.093 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -8.981 6.720 2.249 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -10.267 7.429 3.231 1.00 0.00 H new ATOM 411 N TRP A 30 -5.409 0.408 3.121 1.00 0.00 N ATOM 412 CA TRP A 30 -4.079 0.314 3.798 1.00 0.00 C ATOM 413 C TRP A 30 -3.079 -0.455 2.928 1.00 0.00 C ATOM 414 O TRP A 30 -3.437 -1.054 1.932 1.00 0.00 O ATOM 415 CB TRP A 30 -4.345 -0.418 5.123 1.00 0.00 C ATOM 416 CG TRP A 30 -4.570 -1.881 4.885 1.00 0.00 C ATOM 417 CD1 TRP A 30 -5.497 -2.403 4.051 1.00 0.00 C ATOM 418 CD2 TRP A 30 -3.873 -3.011 5.481 1.00 0.00 C ATOM 419 NE1 TRP A 30 -5.412 -3.782 4.093 1.00 0.00 N ATOM 420 CE2 TRP A 30 -4.426 -4.206 4.962 1.00 0.00 C ATOM 421 CE3 TRP A 30 -2.826 -3.115 6.412 1.00 0.00 C ATOM 422 CZ2 TRP A 30 -3.955 -5.460 5.354 1.00 0.00 C ATOM 423 CZ3 TRP A 30 -2.349 -4.374 6.809 1.00 0.00 C ATOM 424 CH2 TRP A 30 -2.913 -5.544 6.281 1.00 0.00 C ATOM 0 H TRP A 30 -5.636 -0.371 2.503 1.00 0.00 H new ATOM 0 HA TRP A 30 -3.639 1.297 3.968 1.00 0.00 H new ATOM 0 HB2 TRP A 30 -3.499 -0.280 5.796 1.00 0.00 H new ATOM 0 HB3 TRP A 30 -5.217 0.014 5.614 1.00 0.00 H new ATOM 0 HD1 TRP A 30 -6.191 -1.835 3.450 1.00 0.00 H new ATOM 0 HE1 TRP A 30 -6.005 -4.409 3.549 1.00 0.00 H new ATOM 0 HE3 TRP A 30 -2.385 -2.220 6.825 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 -4.393 -6.358 4.944 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 -1.543 -4.442 7.525 1.00 0.00 H new ATOM 0 HH2 TRP A 30 -2.542 -6.510 6.591 1.00 0.00 H new ATOM 435 N CYS A 31 -1.826 -0.431 3.299 1.00 0.00 N ATOM 436 CA CYS A 31 -0.790 -1.146 2.497 1.00 0.00 C ATOM 437 C CYS A 31 -0.557 -2.557 3.043 1.00 0.00 C ATOM 438 O CYS A 31 -0.418 -2.760 4.236 1.00 0.00 O ATOM 439 CB CYS A 31 0.476 -0.302 2.631 1.00 0.00 C ATOM 440 SG CYS A 31 1.420 -0.401 1.092 1.00 0.00 S ATOM 0 H CYS A 31 -1.475 0.054 4.125 1.00 0.00 H new ATOM 0 HA CYS A 31 -1.094 -1.262 1.457 1.00 0.00 H new ATOM 0 HB2 CYS A 31 0.216 0.734 2.846 1.00 0.00 H new ATOM 0 HB3 CYS A 31 1.079 -0.659 3.466 1.00 0.00 H new ATOM 445 N LYS A 32 -0.509 -3.528 2.169 1.00 0.00 N ATOM 446 CA LYS A 32 -0.280 -4.937 2.606 1.00 0.00 C ATOM 447 C LYS A 32 0.456 -5.719 1.510 1.00 0.00 C ATOM 448 O LYS A 32 0.501 -5.309 0.365 1.00 0.00 O ATOM 449 CB LYS A 32 -1.678 -5.521 2.842 1.00 0.00 C ATOM 450 CG LYS A 32 -2.476 -5.527 1.532 1.00 0.00 C ATOM 451 CD LYS A 32 -3.711 -6.417 1.691 1.00 0.00 C ATOM 452 CE LYS A 32 -3.690 -7.519 0.626 1.00 0.00 C ATOM 453 NZ LYS A 32 -4.615 -8.575 1.134 1.00 0.00 N ATOM 0 H LYS A 32 -0.620 -3.404 1.163 1.00 0.00 H new ATOM 0 HA LYS A 32 0.336 -4.993 3.504 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -1.596 -6.536 3.231 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -2.204 -4.933 3.594 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -2.777 -4.512 1.272 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -1.853 -5.893 0.716 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -3.727 -6.860 2.687 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -4.617 -5.820 1.593 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -4.020 -7.138 -0.340 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -2.683 -7.912 0.486 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -4.650 -9.362 0.455 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -4.272 -8.925 2.051 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -5.568 -8.175 1.250 1.00 0.00 H new ATOM 467 N TYR A 33 1.029 -6.843 1.855 1.00 0.00 N ATOM 468 CA TYR A 33 1.764 -7.659 0.840 1.00 0.00 C ATOM 469 C TYR A 33 0.775 -8.416 -0.056 1.00 0.00 C ATOM 470 O TYR A 33 -0.322 -8.746 0.357 1.00 0.00 O ATOM 471 CB TYR A 33 2.610 -8.641 1.659 1.00 0.00 C ATOM 472 CG TYR A 33 3.751 -9.155 0.815 1.00 0.00 C ATOM 473 CD1 TYR A 33 4.947 -8.431 0.741 1.00 0.00 C ATOM 474 CD2 TYR A 33 3.614 -10.354 0.105 1.00 0.00 C ATOM 475 CE1 TYR A 33 6.006 -8.907 -0.041 1.00 0.00 C ATOM 476 CE2 TYR A 33 4.673 -10.830 -0.677 1.00 0.00 C ATOM 477 CZ TYR A 33 5.868 -10.106 -0.751 1.00 0.00 C ATOM 478 OH TYR A 33 6.913 -10.576 -1.521 1.00 0.00 O ATOM 0 H TYR A 33 1.020 -7.233 2.798 1.00 0.00 H new ATOM 0 HA TYR A 33 2.376 -7.043 0.181 1.00 0.00 H new ATOM 0 HB2 TYR A 33 2.998 -8.147 2.550 1.00 0.00 H new ATOM 0 HB3 TYR A 33 1.993 -9.473 1.999 1.00 0.00 H new ATOM 0 HD1 TYR A 33 5.053 -7.505 1.287 1.00 0.00 H new ATOM 0 HD2 TYR A 33 2.691 -10.912 0.161 1.00 0.00 H new ATOM 0 HE1 TYR A 33 6.929 -8.350 -0.097 1.00 0.00 H new ATOM 0 HE2 TYR A 33 4.568 -11.756 -1.223 1.00 0.00 H new ATOM 0 HH TYR A 33 6.653 -11.420 -1.946 1.00 0.00 H new