USER MOD reduce.3.24.130724 H: found=0, std=0, add=212, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 213 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 10 SER OG : rot 150:sc= -1.25! USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= -0.179 K(o=-0.18,f=-1.6) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 GLN : amide:sc= -0.0185 X(o=-0.019,f=-0.28) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 40:sc= -0.266 USER MOD Single : A 24 THR OG1 : rot 180:sc= -0.072 USER MOD Single : A 26 MET CE :methyl -122:sc= -2.45 (180deg=-7.39!) USER MOD Single : A 28 TYR OH : rot -123:sc= 0.65 USER MOD Single : A 30 ASN : amide:sc= -4.31! C(o=-4.3!,f=-4.8!) USER MOD ----------------------------------------------------------------- ATOM 49 N CYS A 5 3.390 -5.693 -5.640 1.00 1.00 N ATOM 50 CA CYS A 5 3.598 -4.390 -5.019 1.00 1.00 C ATOM 51 C CYS A 5 2.315 -3.567 -5.040 1.00 1.00 C ATOM 52 O CYS A 5 1.260 -4.054 -5.445 1.00 1.00 O ATOM 53 CB CYS A 5 4.714 -3.631 -5.737 1.00 1.00 C ATOM 54 SG CYS A 5 6.293 -4.536 -5.821 1.00 1.00 S ATOM 0 HA CYS A 5 3.888 -4.553 -3.981 1.00 1.00 H new ATOM 0 HB2 CYS A 5 4.387 -3.398 -6.750 1.00 1.00 H new ATOM 0 HB3 CYS A 5 4.878 -2.681 -5.228 1.00 1.00 H new ATOM 59 N LEU A 6 2.415 -2.316 -4.603 1.00 1.00 N ATOM 60 CA LEU A 6 1.262 -1.424 -4.573 1.00 1.00 C ATOM 61 C LEU A 6 1.703 0.039 -4.578 1.00 1.00 C ATOM 62 O LEU A 6 2.073 0.584 -3.539 1.00 1.00 O ATOM 63 CB LEU A 6 0.406 -1.707 -3.337 1.00 1.00 C ATOM 64 CG LEU A 6 -0.744 -2.690 -3.562 1.00 1.00 C ATOM 65 CD1 LEU A 6 -0.318 -4.105 -3.202 1.00 1.00 C ATOM 66 CD2 LEU A 6 -1.965 -2.277 -2.754 1.00 1.00 C ATOM 0 H LEU A 6 3.282 -1.897 -4.265 1.00 1.00 H new ATOM 0 HA LEU A 6 0.668 -1.608 -5.468 1.00 1.00 H new ATOM 0 HB2 LEU A 6 1.050 -2.098 -2.549 1.00 1.00 H new ATOM 0 HB3 LEU A 6 -0.006 -0.765 -2.975 1.00 1.00 H new ATOM 0 HG LEU A 6 -1.009 -2.671 -4.619 1.00 1.00 H new ATOM 0 HD11 LEU A 6 -1.150 -4.789 -3.369 1.00 1.00 H new ATOM 0 HD12 LEU A 6 0.526 -4.401 -3.826 1.00 1.00 H new ATOM 0 HD13 LEU A 6 -0.024 -4.141 -2.153 1.00 1.00 H new ATOM 0 HD21 LEU A 6 -2.773 -2.988 -2.927 1.00 1.00 H new ATOM 0 HD22 LEU A 6 -1.713 -2.265 -1.694 1.00 1.00 H new ATOM 0 HD23 LEU A 6 -2.285 -1.282 -3.062 1.00 1.00 H new ATOM 78 N PRO A 7 1.665 0.700 -5.750 1.00 1.00 N ATOM 79 CA PRO A 7 2.060 2.107 -5.871 1.00 1.00 C ATOM 80 C PRO A 7 1.176 3.026 -5.043 1.00 1.00 C ATOM 81 O PRO A 7 0.178 2.595 -4.466 1.00 1.00 O ATOM 82 CB PRO A 7 1.895 2.410 -7.365 1.00 1.00 C ATOM 83 CG PRO A 7 0.972 1.358 -7.876 1.00 1.00 C ATOM 84 CD PRO A 7 1.233 0.137 -7.041 1.00 1.00 C ATOM 0 HA PRO A 7 3.073 2.273 -5.504 1.00 1.00 H new ATOM 0 HB2 PRO A 7 1.482 3.406 -7.522 1.00 1.00 H new ATOM 0 HB3 PRO A 7 2.854 2.378 -7.882 1.00 1.00 H new ATOM 0 HG2 PRO A 7 -0.067 1.675 -7.789 1.00 1.00 H new ATOM 0 HG3 PRO A 7 1.157 1.156 -8.931 1.00 1.00 H new ATOM 0 HD2 PRO A 7 0.339 -0.477 -6.934 1.00 1.00 H new ATOM 0 HD3 PRO A 7 2.003 -0.496 -7.482 1.00 1.00 H new ATOM 92 N ARG A 8 1.560 4.292 -4.981 1.00 1.00 N ATOM 93 CA ARG A 8 0.824 5.275 -4.222 1.00 1.00 C ATOM 94 C ARG A 8 -0.531 5.559 -4.862 1.00 1.00 C ATOM 95 O ARG A 8 -0.744 6.619 -5.450 1.00 1.00 O ATOM 96 CB ARG A 8 1.631 6.571 -4.106 1.00 1.00 C ATOM 97 CG ARG A 8 2.872 6.438 -3.239 1.00 1.00 C ATOM 98 CD ARG A 8 4.008 7.305 -3.758 1.00 1.00 C ATOM 99 NE ARG A 8 3.685 8.728 -3.692 1.00 1.00 N ATOM 100 CZ ARG A 8 3.746 9.452 -2.577 1.00 1.00 C ATOM 101 NH1 ARG A 8 4.117 8.891 -1.433 1.00 1.00 N ATOM 102 NH2 ARG A 8 3.435 10.741 -2.605 1.00 1.00 N ATOM 0 H ARG A 8 2.386 4.659 -5.454 1.00 1.00 H new ATOM 0 HA ARG A 8 0.654 4.871 -3.224 1.00 1.00 H new ATOM 0 HB2 ARG A 8 1.928 6.895 -5.103 1.00 1.00 H new ATOM 0 HB3 ARG A 8 0.992 7.352 -3.694 1.00 1.00 H new ATOM 0 HG2 ARG A 8 2.634 6.723 -2.214 1.00 1.00 H new ATOM 0 HG3 ARG A 8 3.190 5.396 -3.214 1.00 1.00 H new ATOM 0 HD2 ARG A 8 4.908 7.110 -3.175 1.00 1.00 H new ATOM 0 HD3 ARG A 8 4.231 7.031 -4.789 1.00 1.00 H new ATOM 0 HE ARG A 8 3.395 9.195 -4.552 1.00 1.00 H new ATOM 0 HH11 ARG A 8 4.357 7.900 -1.405 1.00 1.00 H new ATOM 0 HH12 ARG A 8 4.162 9.451 -0.581 1.00 1.00 H new ATOM 0 HH21 ARG A 8 3.149 11.178 -3.481 1.00 1.00 H new ATOM 0 HH22 ARG A 8 3.482 11.296 -1.750 1.00 1.00 H new ATOM 116 N GLY A 9 -1.443 4.599 -4.743 1.00 1.00 N ATOM 117 CA GLY A 9 -2.768 4.757 -5.314 1.00 1.00 C ATOM 118 C GLY A 9 -3.774 3.788 -4.729 1.00 1.00 C ATOM 119 O GLY A 9 -4.924 4.148 -4.481 1.00 1.00 O ATOM 0 H GLY A 9 -1.288 3.714 -4.261 1.00 1.00 H new ATOM 0 HA2 GLY A 9 -3.112 5.778 -5.147 1.00 1.00 H new ATOM 0 HA3 GLY A 9 -2.714 4.612 -6.393 1.00 1.00 H new ATOM 123 N SER A 10 -3.338 2.555 -4.508 1.00 1.00 N ATOM 124 CA SER A 10 -4.205 1.525 -3.947 1.00 1.00 C ATOM 125 C SER A 10 -4.388 1.728 -2.447 1.00 1.00 C ATOM 126 O SER A 10 -3.438 2.055 -1.735 1.00 1.00 O ATOM 127 CB SER A 10 -3.626 0.136 -4.220 1.00 1.00 C ATOM 128 OG SER A 10 -4.319 -0.858 -3.486 1.00 1.00 O ATOM 0 H SER A 10 -2.388 2.243 -4.709 1.00 1.00 H new ATOM 0 HA SER A 10 -5.180 1.604 -4.428 1.00 1.00 H new ATOM 0 HB2 SER A 10 -3.688 -0.085 -5.286 1.00 1.00 H new ATOM 0 HB3 SER A 10 -2.569 0.120 -3.952 1.00 1.00 H new ATOM 0 HG SER A 10 -4.300 -1.703 -3.981 1.00 1.00 H new ATOM 134 N LYS A 11 -5.615 1.538 -1.974 1.00 1.00 N ATOM 135 CA LYS A 11 -5.923 1.705 -0.562 1.00 1.00 C ATOM 136 C LYS A 11 -5.289 0.598 0.273 1.00 1.00 C ATOM 137 O LYS A 11 -4.780 -0.385 -0.264 1.00 1.00 O ATOM 138 CB LYS A 11 -7.437 1.720 -0.347 1.00 1.00 C ATOM 139 CG LYS A 11 -8.137 0.472 -0.860 1.00 1.00 C ATOM 140 CD LYS A 11 -9.324 0.101 0.012 1.00 1.00 C ATOM 141 CE LYS A 11 -9.822 -1.303 -0.292 1.00 1.00 C ATOM 142 NZ LYS A 11 -11.225 -1.506 0.163 1.00 1.00 N ATOM 0 H LYS A 11 -6.412 1.268 -2.550 1.00 1.00 H new ATOM 0 HA LYS A 11 -5.507 2.659 -0.238 1.00 1.00 H new ATOM 0 HB2 LYS A 11 -7.643 1.830 0.718 1.00 1.00 H new ATOM 0 HB3 LYS A 11 -7.858 2.593 -0.845 1.00 1.00 H new ATOM 0 HG2 LYS A 11 -8.474 0.637 -1.883 1.00 1.00 H new ATOM 0 HG3 LYS A 11 -7.431 -0.358 -0.887 1.00 1.00 H new ATOM 0 HD2 LYS A 11 -9.040 0.168 1.062 1.00 1.00 H new ATOM 0 HD3 LYS A 11 -10.131 0.817 -0.146 1.00 1.00 H new ATOM 0 HE2 LYS A 11 -9.758 -1.486 -1.365 1.00 1.00 H new ATOM 0 HE3 LYS A 11 -9.174 -2.031 0.195 1.00 1.00 H new ATOM 0 HZ1 LYS A 11 -11.526 -2.475 -0.063 1.00 1.00 H new ATOM 0 HZ2 LYS A 11 -11.282 -1.356 1.191 1.00 1.00 H new ATOM 0 HZ3 LYS A 11 -11.848 -0.828 -0.321 1.00 1.00 H new ATOM 156 N CYS A 12 -5.323 0.767 1.592 1.00 1.00 N ATOM 157 CA CYS A 12 -4.751 -0.218 2.503 1.00 1.00 C ATOM 158 C CYS A 12 -5.654 -0.435 3.714 1.00 1.00 C ATOM 159 O CYS A 12 -5.183 -0.797 4.792 1.00 1.00 O ATOM 160 CB CYS A 12 -3.364 0.229 2.966 1.00 1.00 C ATOM 161 SG CYS A 12 -2.248 0.721 1.613 1.00 1.00 S ATOM 0 H CYS A 12 -5.740 1.576 2.053 1.00 1.00 H new ATOM 0 HA CYS A 12 -4.663 -1.161 1.964 1.00 1.00 H new ATOM 0 HB2 CYS A 12 -3.475 1.068 3.653 1.00 1.00 H new ATOM 0 HB3 CYS A 12 -2.901 -0.583 3.527 1.00 1.00 H new ATOM 166 N LEU A 13 -6.952 -0.213 3.532 1.00 1.00 N ATOM 167 CA LEU A 13 -7.911 -0.389 4.616 1.00 1.00 C ATOM 168 C LEU A 13 -8.070 -1.867 4.960 1.00 1.00 C ATOM 169 O LEU A 13 -7.497 -2.350 5.937 1.00 1.00 O ATOM 170 CB LEU A 13 -9.265 0.223 4.237 1.00 1.00 C ATOM 171 CG LEU A 13 -10.327 0.206 5.342 1.00 1.00 C ATOM 172 CD1 LEU A 13 -10.914 -1.188 5.500 1.00 1.00 C ATOM 173 CD2 LEU A 13 -9.738 0.691 6.660 1.00 1.00 C ATOM 0 H LEU A 13 -7.362 0.088 2.648 1.00 1.00 H new ATOM 0 HA LEU A 13 -7.532 0.128 5.497 1.00 1.00 H new ATOM 0 HB2 LEU A 13 -9.104 1.256 3.927 1.00 1.00 H new ATOM 0 HB3 LEU A 13 -9.657 -0.312 3.372 1.00 1.00 H new ATOM 0 HG LEU A 13 -11.130 0.885 5.055 1.00 1.00 H new ATOM 0 HD11 LEU A 13 -11.666 -1.179 6.289 1.00 1.00 H new ATOM 0 HD12 LEU A 13 -11.376 -1.497 4.562 1.00 1.00 H new ATOM 0 HD13 LEU A 13 -10.121 -1.889 5.762 1.00 1.00 H new ATOM 0 HD21 LEU A 13 -10.508 0.671 7.432 1.00 1.00 H new ATOM 0 HD22 LEU A 13 -8.915 0.039 6.952 1.00 1.00 H new ATOM 0 HD23 LEU A 13 -9.370 1.710 6.541 1.00 1.00 H new ATOM 185 N GLY A 14 -8.841 -2.584 4.150 1.00 1.00 N ATOM 186 CA GLY A 14 -9.047 -3.996 4.384 1.00 1.00 C ATOM 187 C GLY A 14 -8.028 -4.854 3.663 1.00 1.00 C ATOM 188 O GLY A 14 -7.837 -6.023 3.998 1.00 1.00 O ATOM 0 H GLY A 14 -9.327 -2.209 3.335 1.00 1.00 H new ATOM 0 HA2 GLY A 14 -8.994 -4.196 5.454 1.00 1.00 H new ATOM 0 HA3 GLY A 14 -10.049 -4.274 4.057 1.00 1.00 H new ATOM 192 N GLU A 15 -7.378 -4.269 2.663 1.00 1.00 N ATOM 193 CA GLU A 15 -6.375 -4.966 1.875 1.00 1.00 C ATOM 194 C GLU A 15 -5.380 -5.721 2.745 1.00 1.00 C ATOM 195 O GLU A 15 -4.941 -5.230 3.785 1.00 1.00 O ATOM 196 CB GLU A 15 -5.628 -3.971 0.988 1.00 1.00 C ATOM 197 CG GLU A 15 -5.949 -4.136 -0.481 1.00 1.00 C ATOM 198 CD GLU A 15 -4.728 -4.468 -1.317 1.00 1.00 C ATOM 199 OE1 GLU A 15 -3.616 -4.047 -0.936 1.00 1.00 O ATOM 200 OE2 GLU A 15 -4.885 -5.149 -2.352 1.00 1.00 O ATOM 0 H GLU A 15 -7.533 -3.302 2.379 1.00 1.00 H new ATOM 0 HA GLU A 15 -6.897 -5.699 1.260 1.00 1.00 H new ATOM 0 HB2 GLU A 15 -5.879 -2.956 1.298 1.00 1.00 H new ATOM 0 HB3 GLU A 15 -4.555 -4.094 1.136 1.00 1.00 H new ATOM 0 HG2 GLU A 15 -6.690 -4.926 -0.599 1.00 1.00 H new ATOM 0 HG3 GLU A 15 -6.400 -3.217 -0.855 1.00 1.00 H new ATOM 207 N ASN A 16 -5.012 -6.909 2.287 1.00 1.00 N ATOM 208 CA ASN A 16 -4.050 -7.739 2.985 1.00 1.00 C ATOM 209 C ASN A 16 -2.754 -7.833 2.183 1.00 1.00 C ATOM 210 O ASN A 16 -1.764 -8.397 2.648 1.00 1.00 O ATOM 211 CB ASN A 16 -4.622 -9.136 3.229 1.00 1.00 C ATOM 212 CG ASN A 16 -5.241 -9.733 1.980 1.00 1.00 C ATOM 213 OD1 ASN A 16 -4.584 -9.860 0.947 1.00 1.00 O ATOM 214 ND2 ASN A 16 -6.513 -10.104 2.069 1.00 1.00 N ATOM 0 H ASN A 16 -5.372 -7.320 1.425 1.00 1.00 H new ATOM 0 HA ASN A 16 -3.835 -7.280 3.950 1.00 1.00 H new ATOM 0 HB2 ASN A 16 -3.829 -9.793 3.588 1.00 1.00 H new ATOM 0 HB3 ASN A 16 -5.375 -9.085 4.016 1.00 1.00 H new ATOM 0 HD21 ASN A 16 -6.983 -10.512 1.261 1.00 1.00 H new ATOM 0 HD22 ASN A 16 -7.020 -9.981 2.945 1.00 1.00 H new ATOM 221 N LYS A 17 -2.770 -7.273 0.973 1.00 1.00 N ATOM 222 CA LYS A 17 -1.599 -7.290 0.106 1.00 1.00 C ATOM 223 C LYS A 17 -0.506 -6.375 0.649 1.00 1.00 C ATOM 224 O LYS A 17 -0.781 -5.448 1.411 1.00 1.00 O ATOM 225 CB LYS A 17 -1.983 -6.859 -1.312 1.00 1.00 C ATOM 226 CG LYS A 17 -0.883 -7.082 -2.337 1.00 1.00 C ATOM 227 CD LYS A 17 -0.632 -8.563 -2.574 1.00 1.00 C ATOM 228 CE LYS A 17 -1.778 -9.207 -3.338 1.00 1.00 C ATOM 229 NZ LYS A 17 -2.075 -10.579 -2.840 1.00 1.00 N ATOM 0 H LYS A 17 -3.583 -6.803 0.574 1.00 1.00 H new ATOM 0 HA LYS A 17 -1.213 -8.309 0.078 1.00 1.00 H new ATOM 0 HB2 LYS A 17 -2.872 -7.408 -1.621 1.00 1.00 H new ATOM 0 HB3 LYS A 17 -2.249 -5.802 -1.302 1.00 1.00 H new ATOM 0 HG2 LYS A 17 -1.158 -6.604 -3.277 1.00 1.00 H new ATOM 0 HG3 LYS A 17 0.036 -6.607 -1.995 1.00 1.00 H new ATOM 0 HD2 LYS A 17 0.296 -8.691 -3.131 1.00 1.00 H new ATOM 0 HD3 LYS A 17 -0.501 -9.069 -1.617 1.00 1.00 H new ATOM 0 HE2 LYS A 17 -2.669 -8.587 -3.246 1.00 1.00 H new ATOM 0 HE3 LYS A 17 -1.528 -9.252 -4.398 1.00 1.00 H new ATOM 0 HZ1 LYS A 17 -2.862 -10.984 -3.386 1.00 1.00 H new ATOM 0 HZ2 LYS A 17 -1.232 -11.178 -2.951 1.00 1.00 H new ATOM 0 HZ3 LYS A 17 -2.338 -10.534 -1.835 1.00 1.00 H new ATOM 243 N GLN A 18 0.734 -6.640 0.251 1.00 1.00 N ATOM 244 CA GLN A 18 1.868 -5.839 0.696 1.00 1.00 C ATOM 245 C GLN A 18 2.449 -5.032 -0.461 1.00 1.00 C ATOM 246 O GLN A 18 2.547 -5.525 -1.585 1.00 1.00 O ATOM 247 CB GLN A 18 2.949 -6.737 1.300 1.00 1.00 C ATOM 248 CG GLN A 18 3.241 -7.978 0.473 1.00 1.00 C ATOM 249 CD GLN A 18 4.657 -8.486 0.663 1.00 1.00 C ATOM 250 OE1 GLN A 18 5.619 -7.724 0.568 1.00 1.00 O ATOM 251 NE2 GLN A 18 4.791 -9.779 0.931 1.00 1.00 N ATOM 0 H GLN A 18 0.979 -7.404 -0.379 1.00 1.00 H new ATOM 0 HA GLN A 18 1.515 -5.146 1.459 1.00 1.00 H new ATOM 0 HB2 GLN A 18 3.867 -6.161 1.412 1.00 1.00 H new ATOM 0 HB3 GLN A 18 2.640 -7.041 2.300 1.00 1.00 H new ATOM 0 HG2 GLN A 18 2.537 -8.765 0.745 1.00 1.00 H new ATOM 0 HG3 GLN A 18 3.078 -7.754 -0.581 1.00 1.00 H new ATOM 0 HE21 GLN A 18 3.965 -10.374 1.001 1.00 1.00 H new ATOM 0 HE22 GLN A 18 5.720 -10.178 1.067 1.00 1.00 H new ATOM 260 N CYS A 19 2.831 -3.791 -0.180 1.00 1.00 N ATOM 261 CA CYS A 19 3.401 -2.919 -1.200 1.00 1.00 C ATOM 262 C CYS A 19 4.791 -3.398 -1.608 1.00 1.00 C ATOM 263 O CYS A 19 5.262 -4.435 -1.140 1.00 1.00 O ATOM 264 CB CYS A 19 3.468 -1.477 -0.690 1.00 1.00 C ATOM 265 SG CYS A 19 1.837 -0.709 -0.420 1.00 1.00 S ATOM 0 H CYS A 19 2.756 -3.367 0.745 1.00 1.00 H new ATOM 0 HA CYS A 19 2.755 -2.953 -2.077 1.00 1.00 H new ATOM 0 HB2 CYS A 19 4.026 -1.459 0.246 1.00 1.00 H new ATOM 0 HB3 CYS A 19 4.028 -0.875 -1.406 1.00 1.00 H new ATOM 270 N CYS A 20 5.441 -2.641 -2.486 1.00 1.00 N ATOM 271 CA CYS A 20 6.775 -2.995 -2.959 1.00 1.00 C ATOM 272 C CYS A 20 7.811 -2.830 -1.852 1.00 1.00 C ATOM 273 O CYS A 20 7.489 -2.407 -0.742 1.00 1.00 O ATOM 274 CB CYS A 20 7.156 -2.134 -4.166 1.00 1.00 C ATOM 275 SG CYS A 20 7.701 -3.086 -5.622 1.00 1.00 S ATOM 0 H CYS A 20 5.067 -1.780 -2.884 1.00 1.00 H new ATOM 0 HA CYS A 20 6.759 -4.043 -3.259 1.00 1.00 H new ATOM 0 HB2 CYS A 20 6.299 -1.522 -4.446 1.00 1.00 H new ATOM 0 HB3 CYS A 20 7.953 -1.451 -3.873 1.00 1.00 H new ATOM 280 N LYS A 21 9.056 -3.172 -2.164 1.00 1.00 N ATOM 281 CA LYS A 21 10.143 -3.070 -1.203 1.00 1.00 C ATOM 282 C LYS A 21 10.482 -1.612 -0.912 1.00 1.00 C ATOM 283 O LYS A 21 10.915 -0.876 -1.798 1.00 1.00 O ATOM 284 CB LYS A 21 11.383 -3.800 -1.724 1.00 1.00 C ATOM 285 CG LYS A 21 12.205 -4.459 -0.630 1.00 1.00 C ATOM 286 CD LYS A 21 13.642 -4.685 -1.072 1.00 1.00 C ATOM 287 CE LYS A 21 14.443 -3.393 -1.042 1.00 1.00 C ATOM 288 NZ LYS A 21 15.902 -3.647 -0.892 1.00 1.00 N ATOM 0 H LYS A 21 9.336 -3.524 -3.080 1.00 1.00 H new ATOM 0 HA LYS A 21 9.816 -3.539 -0.275 1.00 1.00 H new ATOM 0 HB2 LYS A 21 11.072 -4.560 -2.441 1.00 1.00 H new ATOM 0 HB3 LYS A 21 12.012 -3.091 -2.263 1.00 1.00 H new ATOM 0 HG2 LYS A 21 12.192 -3.834 0.263 1.00 1.00 H new ATOM 0 HG3 LYS A 21 11.753 -5.413 -0.358 1.00 1.00 H new ATOM 0 HD2 LYS A 21 14.113 -5.422 -0.421 1.00 1.00 H new ATOM 0 HD3 LYS A 21 13.653 -5.098 -2.081 1.00 1.00 H new ATOM 0 HE2 LYS A 21 14.265 -2.834 -1.961 1.00 1.00 H new ATOM 0 HE3 LYS A 21 14.096 -2.770 -0.217 1.00 1.00 H new ATOM 0 HZ1 LYS A 21 16.412 -2.741 -0.876 1.00 1.00 H new ATOM 0 HZ2 LYS A 21 16.076 -4.158 -0.003 1.00 1.00 H new ATOM 0 HZ3 LYS A 21 16.239 -4.220 -1.692 1.00 1.00 H new ATOM 302 N GLY A 22 10.283 -1.202 0.336 1.00 1.00 N ATOM 303 CA GLY A 22 10.574 0.166 0.723 1.00 1.00 C ATOM 304 C GLY A 22 9.319 0.968 1.011 1.00 1.00 C ATOM 305 O GLY A 22 9.377 2.005 1.673 1.00 1.00 O ATOM 0 H GLY A 22 9.925 -1.793 1.087 1.00 1.00 H new ATOM 0 HA2 GLY A 22 11.210 0.162 1.608 1.00 1.00 H new ATOM 0 HA3 GLY A 22 11.138 0.653 -0.073 1.00 1.00 H new ATOM 309 N THR A 23 8.183 0.490 0.513 1.00 1.00 N ATOM 310 CA THR A 23 6.913 1.172 0.721 1.00 1.00 C ATOM 311 C THR A 23 6.221 0.667 1.981 1.00 1.00 C ATOM 312 O THR A 23 6.592 -0.365 2.539 1.00 1.00 O ATOM 313 CB THR A 23 5.999 0.973 -0.488 1.00 1.00 C ATOM 314 OG1 THR A 23 6.221 -0.293 -1.082 1.00 1.00 O ATOM 315 CG2 THR A 23 6.189 2.024 -1.560 1.00 1.00 C ATOM 0 H THR A 23 8.117 -0.367 -0.037 1.00 1.00 H new ATOM 0 HA THR A 23 7.119 2.235 0.843 1.00 1.00 H new ATOM 0 HB THR A 23 4.984 1.053 -0.099 1.00 1.00 H new ATOM 0 HG1 THR A 23 6.353 -0.965 -0.381 1.00 1.00 H new ATOM 0 HG21 THR A 23 5.511 1.824 -2.389 1.00 1.00 H new ATOM 0 HG22 THR A 23 5.975 3.009 -1.146 1.00 1.00 H new ATOM 0 HG23 THR A 23 7.218 1.996 -1.918 1.00 1.00 H new ATOM 323 N THR A 24 5.211 1.407 2.420 1.00 1.00 N ATOM 324 CA THR A 24 4.456 1.044 3.613 1.00 1.00 C ATOM 325 C THR A 24 3.007 1.505 3.497 1.00 1.00 C ATOM 326 O THR A 24 2.734 2.627 3.071 1.00 1.00 O ATOM 327 CB THR A 24 5.100 1.658 4.858 1.00 1.00 C ATOM 328 OG1 THR A 24 6.460 1.974 4.615 1.00 1.00 O ATOM 329 CG2 THR A 24 5.049 0.750 6.067 1.00 1.00 C ATOM 0 H THR A 24 4.895 2.264 1.967 1.00 1.00 H new ATOM 0 HA THR A 24 4.469 -0.042 3.705 1.00 1.00 H new ATOM 0 HB THR A 24 4.518 2.555 5.072 1.00 1.00 H new ATOM 0 HG1 THR A 24 6.854 2.367 5.422 1.00 1.00 H new ATOM 0 HG21 THR A 24 5.522 1.246 6.915 1.00 1.00 H new ATOM 0 HG22 THR A 24 4.010 0.527 6.311 1.00 1.00 H new ATOM 0 HG23 THR A 24 5.578 -0.178 5.848 1.00 1.00 H new ATOM 337 N CYS A 25 2.081 0.630 3.875 1.00 1.00 N ATOM 338 CA CYS A 25 0.660 0.948 3.811 1.00 1.00 C ATOM 339 C CYS A 25 0.191 1.612 5.102 1.00 1.00 C ATOM 340 O CYS A 25 0.568 1.196 6.198 1.00 1.00 O ATOM 341 CB CYS A 25 -0.153 -0.322 3.548 1.00 1.00 C ATOM 342 SG CYS A 25 -0.664 -0.533 1.812 1.00 1.00 S ATOM 0 H CYS A 25 2.289 -0.304 4.228 1.00 1.00 H new ATOM 0 HA CYS A 25 0.504 1.648 2.990 1.00 1.00 H new ATOM 0 HB2 CYS A 25 0.437 -1.187 3.849 1.00 1.00 H new ATOM 0 HB3 CYS A 25 -1.042 -0.308 4.178 1.00 1.00 H new ATOM 347 N MET A 26 -0.633 2.645 4.964 1.00 1.00 N ATOM 348 CA MET A 26 -1.153 3.366 6.119 1.00 1.00 C ATOM 349 C MET A 26 -2.582 2.935 6.433 1.00 1.00 C ATOM 350 O MET A 26 -3.439 2.897 5.549 1.00 1.00 O ATOM 351 CB MET A 26 -1.107 4.873 5.866 1.00 1.00 C ATOM 352 CG MET A 26 -0.808 5.692 7.111 1.00 1.00 C ATOM 353 SD MET A 26 0.789 5.285 7.843 1.00 1.00 S ATOM 354 CE MET A 26 0.282 4.228 9.198 1.00 1.00 C ATOM 0 H MET A 26 -0.955 3.001 4.064 1.00 1.00 H new ATOM 0 HA MET A 26 -0.525 3.128 6.978 1.00 1.00 H new ATOM 0 HB2 MET A 26 -0.348 5.083 5.113 1.00 1.00 H new ATOM 0 HB3 MET A 26 -2.064 5.193 5.453 1.00 1.00 H new ATOM 0 HG2 MET A 26 -0.828 6.752 6.857 1.00 1.00 H new ATOM 0 HG3 MET A 26 -1.594 5.526 7.848 1.00 1.00 H new ATOM 0 HE1 MET A 26 0.639 4.647 10.139 1.00 1.00 H new ATOM 0 HE2 MET A 26 -0.806 4.161 9.220 1.00 1.00 H new ATOM 0 HE3 MET A 26 0.704 3.233 9.061 1.00 1.00 H new ATOM 364 N PHE A 27 -2.828 2.606 7.698 1.00 1.00 N ATOM 365 CA PHE A 27 -4.143 2.172 8.140 1.00 1.00 C ATOM 366 C PHE A 27 -5.139 3.321 8.117 1.00 1.00 C ATOM 367 O PHE A 27 -6.213 3.221 7.524 1.00 1.00 O ATOM 368 CB PHE A 27 -4.051 1.596 9.551 1.00 1.00 C ATOM 369 CG PHE A 27 -4.984 0.444 9.794 1.00 1.00 C ATOM 370 CD1 PHE A 27 -6.349 0.590 9.608 1.00 1.00 C ATOM 371 CD2 PHE A 27 -4.495 -0.784 10.210 1.00 1.00 C ATOM 372 CE1 PHE A 27 -7.210 -0.468 9.831 1.00 1.00 C ATOM 373 CE2 PHE A 27 -5.351 -1.846 10.434 1.00 1.00 C ATOM 374 CZ PHE A 27 -6.710 -1.688 10.245 1.00 1.00 C ATOM 0 H PHE A 27 -2.126 2.633 8.437 1.00 1.00 H new ATOM 0 HA PHE A 27 -4.495 1.403 7.453 1.00 1.00 H new ATOM 0 HB2 PHE A 27 -3.028 1.268 9.734 1.00 1.00 H new ATOM 0 HB3 PHE A 27 -4.267 2.385 10.271 1.00 1.00 H new ATOM 0 HD1 PHE A 27 -6.745 1.541 9.285 1.00 1.00 H new ATOM 0 HD2 PHE A 27 -3.433 -0.913 10.361 1.00 1.00 H new ATOM 0 HE1 PHE A 27 -8.272 -0.341 9.682 1.00 1.00 H new ATOM 0 HE2 PHE A 27 -4.957 -2.799 10.757 1.00 1.00 H new ATOM 0 HZ PHE A 27 -7.381 -2.516 10.420 1.00 1.00 H new ATOM 384 N TYR A 28 -4.771 4.408 8.774 1.00 1.00 N ATOM 385 CA TYR A 28 -5.626 5.588 8.846 1.00 1.00 C ATOM 386 C TYR A 28 -5.720 6.274 7.488 1.00 1.00 C ATOM 387 O TYR A 28 -6.807 6.642 7.042 1.00 1.00 O ATOM 388 CB TYR A 28 -5.092 6.569 9.892 1.00 1.00 C ATOM 389 CG TYR A 28 -3.678 7.032 9.625 1.00 1.00 C ATOM 390 CD1 TYR A 28 -3.427 8.123 8.802 1.00 1.00 C ATOM 391 CD2 TYR A 28 -2.593 6.380 10.198 1.00 1.00 C ATOM 392 CE1 TYR A 28 -2.136 8.549 8.556 1.00 1.00 C ATOM 393 CE2 TYR A 28 -1.299 6.801 9.958 1.00 1.00 C ATOM 394 CZ TYR A 28 -1.076 7.885 9.137 1.00 1.00 C ATOM 395 OH TYR A 28 0.211 8.308 8.895 1.00 1.00 O ATOM 0 H TYR A 28 -3.883 4.501 9.268 1.00 1.00 H new ATOM 0 HA TYR A 28 -6.625 5.265 9.140 1.00 1.00 H new ATOM 0 HB2 TYR A 28 -5.748 7.438 9.930 1.00 1.00 H new ATOM 0 HB3 TYR A 28 -5.131 6.097 10.874 1.00 1.00 H new ATOM 0 HD1 TYR A 28 -4.255 8.647 8.347 1.00 1.00 H new ATOM 0 HD2 TYR A 28 -2.764 5.530 10.842 1.00 1.00 H new ATOM 0 HE1 TYR A 28 -1.958 9.398 7.912 1.00 1.00 H new ATOM 0 HE2 TYR A 28 -0.467 6.283 10.411 1.00 1.00 H new ATOM 0 HH TYR A 28 0.732 7.570 8.514 1.00 1.00 H new ATOM 405 N ALA A 29 -4.579 6.427 6.826 1.00 1.00 N ATOM 406 CA ALA A 29 -4.539 7.048 5.510 1.00 1.00 C ATOM 407 C ALA A 29 -5.157 6.122 4.473 1.00 1.00 C ATOM 408 O ALA A 29 -5.559 6.555 3.393 1.00 1.00 O ATOM 409 CB ALA A 29 -3.109 7.403 5.129 1.00 1.00 C ATOM 0 H ALA A 29 -3.670 6.129 7.180 1.00 1.00 H new ATOM 0 HA ALA A 29 -5.120 7.969 5.542 1.00 1.00 H new ATOM 0 HB1 ALA A 29 -3.100 7.866 4.142 1.00 1.00 H new ATOM 0 HB2 ALA A 29 -2.700 8.100 5.861 1.00 1.00 H new ATOM 0 HB3 ALA A 29 -2.502 6.498 5.111 1.00 1.00 H new ATOM 415 N ASN A 30 -5.223 4.838 4.818 1.00 1.00 N ATOM 416 CA ASN A 30 -5.789 3.824 3.936 1.00 1.00 C ATOM 417 C ASN A 30 -5.248 3.959 2.514 1.00 1.00 C ATOM 418 O ASN A 30 -5.988 3.836 1.540 1.00 1.00 O ATOM 419 CB ASN A 30 -7.316 3.906 3.951 1.00 1.00 C ATOM 420 CG ASN A 30 -7.845 5.128 3.234 1.00 1.00 C ATOM 421 OD1 ASN A 30 -7.976 6.201 3.823 1.00 1.00 O ATOM 422 ND2 ASN A 30 -8.155 4.969 1.957 1.00 1.00 N ATOM 0 H ASN A 30 -4.888 4.475 5.710 1.00 1.00 H new ATOM 0 HA ASN A 30 -5.489 2.844 4.306 1.00 1.00 H new ATOM 0 HB2 ASN A 30 -7.728 3.011 3.485 1.00 1.00 H new ATOM 0 HB3 ASN A 30 -7.664 3.917 4.984 1.00 1.00 H new ATOM 0 HD21 ASN A 30 -8.519 5.755 1.419 1.00 1.00 H new ATOM 0 HD22 ASN A 30 -8.029 4.060 1.511 1.00 1.00 H new ATOM 429 N ARG A 31 -3.945 4.200 2.409 1.00 1.00 N ATOM 430 CA ARG A 31 -3.291 4.343 1.121 1.00 1.00 C ATOM 431 C ARG A 31 -1.795 4.070 1.242 1.00 1.00 C ATOM 432 O ARG A 31 -1.140 4.557 2.164 1.00 1.00 O ATOM 433 CB ARG A 31 -3.519 5.747 0.553 1.00 1.00 C ATOM 434 CG ARG A 31 -4.952 6.011 0.119 1.00 1.00 C ATOM 435 CD ARG A 31 -5.403 5.033 -0.956 1.00 1.00 C ATOM 436 NE ARG A 31 -5.783 5.715 -2.191 1.00 1.00 N ATOM 437 CZ ARG A 31 -6.947 6.335 -2.367 1.00 1.00 C ATOM 438 NH1 ARG A 31 -7.847 6.361 -1.392 1.00 1.00 N ATOM 439 NH2 ARG A 31 -7.213 6.930 -3.522 1.00 1.00 N ATOM 0 H ARG A 31 -3.321 4.300 3.209 1.00 1.00 H new ATOM 0 HA ARG A 31 -3.727 3.612 0.440 1.00 1.00 H new ATOM 0 HB2 ARG A 31 -3.236 6.483 1.306 1.00 1.00 H new ATOM 0 HB3 ARG A 31 -2.858 5.894 -0.301 1.00 1.00 H new ATOM 0 HG2 ARG A 31 -5.614 5.934 0.982 1.00 1.00 H new ATOM 0 HG3 ARG A 31 -5.036 7.030 -0.258 1.00 1.00 H new ATOM 0 HD2 ARG A 31 -4.599 4.327 -1.164 1.00 1.00 H new ATOM 0 HD3 ARG A 31 -6.249 4.453 -0.587 1.00 1.00 H new ATOM 0 HE ARG A 31 -5.117 5.716 -2.963 1.00 1.00 H new ATOM 0 HH11 ARG A 31 -7.648 5.904 -0.502 1.00 1.00 H new ATOM 0 HH12 ARG A 31 -8.738 6.838 -1.533 1.00 1.00 H new ATOM 0 HH21 ARG A 31 -6.525 6.912 -4.275 1.00 1.00 H new ATOM 0 HH22 ARG A 31 -8.105 7.405 -3.657 1.00 1.00 H new ATOM 453 N CYS A 32 -1.258 3.291 0.308 1.00 1.00 N ATOM 454 CA CYS A 32 0.163 2.961 0.321 1.00 1.00 C ATOM 455 C CYS A 32 1.011 4.221 0.199 1.00 1.00 C ATOM 456 O CYS A 32 0.576 5.223 -0.369 1.00 1.00 O ATOM 457 CB CYS A 32 0.504 1.993 -0.813 1.00 1.00 C ATOM 458 SG CYS A 32 2.175 1.274 -0.699 1.00 1.00 S ATOM 0 H CYS A 32 -1.782 2.878 -0.464 1.00 1.00 H new ATOM 0 HA CYS A 32 0.386 2.479 1.273 1.00 1.00 H new ATOM 0 HB2 CYS A 32 -0.228 1.185 -0.819 1.00 1.00 H new ATOM 0 HB3 CYS A 32 0.409 2.517 -1.764 1.00 1.00 H new ATOM 463 N VAL A 33 2.226 4.160 0.731 1.00 1.00 N ATOM 464 CA VAL A 33 3.141 5.285 0.683 1.00 1.00 C ATOM 465 C VAL A 33 4.589 4.822 0.810 1.00 1.00 C ATOM 466 O VAL A 33 4.879 3.833 1.484 1.00 1.00 O ATOM 467 CB VAL A 33 2.843 6.314 1.793 1.00 1.00 C ATOM 468 CG1 VAL A 33 3.733 7.539 1.641 1.00 1.00 C ATOM 469 CG2 VAL A 33 1.375 6.712 1.780 1.00 1.00 C ATOM 0 H VAL A 33 2.599 3.336 1.203 1.00 1.00 H new ATOM 0 HA VAL A 33 2.996 5.762 -0.286 1.00 1.00 H new ATOM 0 HB VAL A 33 3.060 5.850 2.755 1.00 1.00 H new ATOM 0 HG11 VAL A 33 3.508 8.253 2.433 1.00 1.00 H new ATOM 0 HG12 VAL A 33 4.779 7.240 1.709 1.00 1.00 H new ATOM 0 HG13 VAL A 33 3.551 8.003 0.672 1.00 1.00 H new ATOM 0 HG21 VAL A 33 1.188 7.438 2.571 1.00 1.00 H new ATOM 0 HG22 VAL A 33 1.126 7.154 0.815 1.00 1.00 H new ATOM 0 HG23 VAL A 33 0.757 5.829 1.944 1.00 1.00 H new