USER MOD reduce.3.24.130724 H: found=0, std=0, add=212, rem=0, adj=6 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 170:sc= -0.0741 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= -1.08 K(o=-1.1,f=-4.7!) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=-0.029) USER MOD Single : A 21 LYS NZ :NH3+ -157:sc= -0.0403 (180deg=-0.361) USER MOD Single : A 23 THR OG1 : rot 31:sc= -0.477 USER MOD Single : A 24 THR OG1 : rot 180:sc= -0.0975 USER MOD Single : A 26 MET CE :methyl -146:sc= -5.43 (180deg=-7.88!) USER MOD Single : A 28 TYR OH : rot -68:sc= 1.29 USER MOD Single : A 30 ASN : amide:sc= -3.35 K(o=-3.4,f=-10!) USER MOD ----------------------------------------------------------------- ATOM 49 N CYS A 5 1.694 -5.719 -7.004 1.00 1.00 N ATOM 50 CA CYS A 5 1.488 -5.300 -5.623 1.00 1.00 C ATOM 51 C CYS A 5 0.547 -4.099 -5.552 1.00 1.00 C ATOM 52 O CYS A 5 -0.189 -3.820 -6.498 1.00 1.00 O ATOM 53 CB CYS A 5 2.827 -4.956 -4.970 1.00 1.00 C ATOM 54 SG CYS A 5 4.141 -6.181 -5.278 1.00 1.00 S ATOM 0 HA CYS A 5 1.030 -6.127 -5.081 1.00 1.00 H new ATOM 0 HB2 CYS A 5 3.158 -3.984 -5.335 1.00 1.00 H new ATOM 0 HB3 CYS A 5 2.680 -4.859 -3.894 1.00 1.00 H new ATOM 59 N LEU A 6 0.572 -3.396 -4.423 1.00 1.00 N ATOM 60 CA LEU A 6 -0.280 -2.233 -4.230 1.00 1.00 C ATOM 61 C LEU A 6 0.477 -0.937 -4.517 1.00 1.00 C ATOM 62 O LEU A 6 1.183 -0.420 -3.651 1.00 1.00 O ATOM 63 CB LEU A 6 -0.824 -2.212 -2.801 1.00 1.00 C ATOM 64 CG LEU A 6 -2.185 -2.883 -2.625 1.00 1.00 C ATOM 65 CD1 LEU A 6 -2.020 -4.297 -2.090 1.00 1.00 C ATOM 66 CD2 LEU A 6 -3.073 -2.061 -1.702 1.00 1.00 C ATOM 0 H LEU A 6 1.174 -3.614 -3.629 1.00 1.00 H new ATOM 0 HA LEU A 6 -1.110 -2.304 -4.933 1.00 1.00 H new ATOM 0 HB2 LEU A 6 -0.105 -2.703 -2.146 1.00 1.00 H new ATOM 0 HB3 LEU A 6 -0.900 -1.176 -2.471 1.00 1.00 H new ATOM 0 HG LEU A 6 -2.667 -2.940 -3.601 1.00 1.00 H new ATOM 0 HD11 LEU A 6 -3.001 -4.758 -1.972 1.00 1.00 H new ATOM 0 HD12 LEU A 6 -1.425 -4.884 -2.790 1.00 1.00 H new ATOM 0 HD13 LEU A 6 -1.516 -4.264 -1.124 1.00 1.00 H new ATOM 0 HD21 LEU A 6 -4.038 -2.556 -1.590 1.00 1.00 H new ATOM 0 HD22 LEU A 6 -2.597 -1.969 -0.726 1.00 1.00 H new ATOM 0 HD23 LEU A 6 -3.222 -1.069 -2.128 1.00 1.00 H new ATOM 78 N PRO A 7 0.335 -0.388 -5.737 1.00 1.00 N ATOM 79 CA PRO A 7 1.006 0.857 -6.120 1.00 1.00 C ATOM 80 C PRO A 7 0.530 2.041 -5.295 1.00 1.00 C ATOM 81 O PRO A 7 -0.399 1.925 -4.495 1.00 1.00 O ATOM 82 CB PRO A 7 0.622 1.045 -7.591 1.00 1.00 C ATOM 83 CG PRO A 7 -0.614 0.234 -7.775 1.00 1.00 C ATOM 84 CD PRO A 7 -0.492 -0.928 -6.831 1.00 1.00 C ATOM 0 HA PRO A 7 2.082 0.802 -5.956 1.00 1.00 H new ATOM 0 HB2 PRO A 7 0.442 2.095 -7.821 1.00 1.00 H new ATOM 0 HB3 PRO A 7 1.419 0.706 -8.253 1.00 1.00 H new ATOM 0 HG2 PRO A 7 -1.504 0.824 -7.555 1.00 1.00 H new ATOM 0 HG3 PRO A 7 -0.706 -0.109 -8.806 1.00 1.00 H new ATOM 0 HD2 PRO A 7 -1.467 -1.260 -6.473 1.00 1.00 H new ATOM 0 HD3 PRO A 7 -0.018 -1.786 -7.308 1.00 1.00 H new ATOM 92 N ARG A 8 1.182 3.175 -5.489 1.00 1.00 N ATOM 93 CA ARG A 8 0.847 4.380 -4.767 1.00 1.00 C ATOM 94 C ARG A 8 -0.516 4.912 -5.198 1.00 1.00 C ATOM 95 O ARG A 8 -0.610 5.930 -5.885 1.00 1.00 O ATOM 96 CB ARG A 8 1.921 5.448 -4.987 1.00 1.00 C ATOM 97 CG ARG A 8 3.071 5.367 -3.996 1.00 1.00 C ATOM 98 CD ARG A 8 4.246 4.591 -4.568 1.00 1.00 C ATOM 99 NE ARG A 8 4.920 5.327 -5.636 1.00 1.00 N ATOM 100 CZ ARG A 8 5.649 6.423 -5.435 1.00 1.00 C ATOM 101 NH1 ARG A 8 5.802 6.912 -4.210 1.00 1.00 N ATOM 102 NH2 ARG A 8 6.228 7.031 -6.461 1.00 1.00 N ATOM 0 H ARG A 8 1.953 3.281 -6.148 1.00 1.00 H new ATOM 0 HA ARG A 8 0.801 4.137 -3.705 1.00 1.00 H new ATOM 0 HB2 ARG A 8 2.316 5.351 -5.998 1.00 1.00 H new ATOM 0 HB3 ARG A 8 1.461 6.434 -4.917 1.00 1.00 H new ATOM 0 HG2 ARG A 8 3.394 6.373 -3.729 1.00 1.00 H new ATOM 0 HG3 ARG A 8 2.729 4.888 -3.079 1.00 1.00 H new ATOM 0 HD2 ARG A 8 4.958 4.373 -3.772 1.00 1.00 H new ATOM 0 HD3 ARG A 8 3.895 3.633 -4.953 1.00 1.00 H new ATOM 0 HE ARG A 8 4.826 4.981 -6.591 1.00 1.00 H new ATOM 0 HH11 ARG A 8 5.360 6.448 -3.417 1.00 1.00 H new ATOM 0 HH12 ARG A 8 6.362 7.752 -4.062 1.00 1.00 H new ATOM 0 HH21 ARG A 8 6.115 6.659 -7.404 1.00 1.00 H new ATOM 0 HH22 ARG A 8 6.786 7.871 -6.307 1.00 1.00 H new ATOM 116 N GLY A 9 -1.571 4.214 -4.789 1.00 1.00 N ATOM 117 CA GLY A 9 -2.917 4.627 -5.141 1.00 1.00 C ATOM 118 C GLY A 9 -3.983 3.798 -4.453 1.00 1.00 C ATOM 119 O GLY A 9 -5.032 4.317 -4.072 1.00 1.00 O ATOM 0 H GLY A 9 -1.517 3.369 -4.220 1.00 1.00 H new ATOM 0 HA2 GLY A 9 -3.051 5.676 -4.876 1.00 1.00 H new ATOM 0 HA3 GLY A 9 -3.045 4.552 -6.221 1.00 1.00 H new ATOM 123 N SER A 10 -3.715 2.507 -4.295 1.00 1.00 N ATOM 124 CA SER A 10 -4.660 1.604 -3.649 1.00 1.00 C ATOM 125 C SER A 10 -4.763 1.900 -2.156 1.00 1.00 C ATOM 126 O SER A 10 -3.783 2.290 -1.521 1.00 1.00 O ATOM 127 CB SER A 10 -4.237 0.150 -3.864 1.00 1.00 C ATOM 128 OG SER A 10 -5.245 -0.745 -3.427 1.00 1.00 O ATOM 0 H SER A 10 -2.851 2.062 -4.605 1.00 1.00 H new ATOM 0 HA SER A 10 -5.640 1.761 -4.100 1.00 1.00 H new ATOM 0 HB2 SER A 10 -4.030 -0.019 -4.921 1.00 1.00 H new ATOM 0 HB3 SER A 10 -3.312 -0.047 -3.322 1.00 1.00 H new ATOM 0 HG SER A 10 -5.025 -1.654 -3.719 1.00 1.00 H new ATOM 134 N LYS A 11 -5.957 1.717 -1.602 1.00 1.00 N ATOM 135 CA LYS A 11 -6.191 1.967 -0.189 1.00 1.00 C ATOM 136 C LYS A 11 -5.484 0.927 0.675 1.00 1.00 C ATOM 137 O LYS A 11 -5.000 -0.087 0.173 1.00 1.00 O ATOM 138 CB LYS A 11 -7.691 1.961 0.110 1.00 1.00 C ATOM 139 CG LYS A 11 -8.423 0.761 -0.469 1.00 1.00 C ATOM 140 CD LYS A 11 -9.598 0.352 0.403 1.00 1.00 C ATOM 141 CE LYS A 11 -10.816 1.223 0.142 1.00 1.00 C ATOM 142 NZ LYS A 11 -11.916 0.944 1.106 1.00 1.00 N ATOM 0 H LYS A 11 -6.778 1.395 -2.114 1.00 1.00 H new ATOM 0 HA LYS A 11 -5.783 2.949 0.052 1.00 1.00 H new ATOM 0 HB2 LYS A 11 -7.838 1.979 1.190 1.00 1.00 H new ATOM 0 HB3 LYS A 11 -8.136 2.873 -0.287 1.00 1.00 H new ATOM 0 HG2 LYS A 11 -8.778 0.999 -1.472 1.00 1.00 H new ATOM 0 HG3 LYS A 11 -7.732 -0.076 -0.566 1.00 1.00 H new ATOM 0 HD2 LYS A 11 -9.848 -0.692 0.212 1.00 1.00 H new ATOM 0 HD3 LYS A 11 -9.316 0.425 1.453 1.00 1.00 H new ATOM 0 HE2 LYS A 11 -10.532 2.273 0.209 1.00 1.00 H new ATOM 0 HE3 LYS A 11 -11.172 1.054 -0.874 1.00 1.00 H new ATOM 0 HZ1 LYS A 11 -12.728 1.558 0.894 1.00 1.00 H new ATOM 0 HZ2 LYS A 11 -12.205 -0.052 1.024 1.00 1.00 H new ATOM 0 HZ3 LYS A 11 -11.585 1.130 2.074 1.00 1.00 H new ATOM 156 N CYS A 12 -5.429 1.186 1.978 1.00 1.00 N ATOM 157 CA CYS A 12 -4.780 0.272 2.911 1.00 1.00 C ATOM 158 C CYS A 12 -5.543 0.201 4.232 1.00 1.00 C ATOM 159 O CYS A 12 -4.967 -0.113 5.274 1.00 1.00 O ATOM 160 CB CYS A 12 -3.337 0.710 3.168 1.00 1.00 C ATOM 161 SG CYS A 12 -2.139 0.070 1.953 1.00 1.00 S ATOM 0 H CYS A 12 -5.826 2.020 2.411 1.00 1.00 H new ATOM 0 HA CYS A 12 -4.778 -0.721 2.461 1.00 1.00 H new ATOM 0 HB2 CYS A 12 -3.293 1.799 3.167 1.00 1.00 H new ATOM 0 HB3 CYS A 12 -3.040 0.380 4.164 1.00 1.00 H new ATOM 166 N LEU A 13 -6.839 0.493 4.183 1.00 1.00 N ATOM 167 CA LEU A 13 -7.672 0.458 5.379 1.00 1.00 C ATOM 168 C LEU A 13 -8.037 -0.979 5.744 1.00 1.00 C ATOM 169 O LEU A 13 -7.406 -1.588 6.608 1.00 1.00 O ATOM 170 CB LEU A 13 -8.939 1.293 5.170 1.00 1.00 C ATOM 171 CG LEU A 13 -9.963 1.217 6.305 1.00 1.00 C ATOM 172 CD1 LEU A 13 -9.455 1.958 7.532 1.00 1.00 C ATOM 173 CD2 LEU A 13 -11.301 1.783 5.853 1.00 1.00 C ATOM 0 H LEU A 13 -7.334 0.756 3.330 1.00 1.00 H new ATOM 0 HA LEU A 13 -7.103 0.886 6.204 1.00 1.00 H new ATOM 0 HB2 LEU A 13 -8.650 2.335 5.032 1.00 1.00 H new ATOM 0 HB3 LEU A 13 -9.419 0.970 4.246 1.00 1.00 H new ATOM 0 HG LEU A 13 -10.105 0.170 6.572 1.00 1.00 H new ATOM 0 HD11 LEU A 13 -10.196 1.893 8.329 1.00 1.00 H new ATOM 0 HD12 LEU A 13 -8.521 1.508 7.868 1.00 1.00 H new ATOM 0 HD13 LEU A 13 -9.284 3.005 7.280 1.00 1.00 H new ATOM 0 HD21 LEU A 13 -12.018 1.721 6.672 1.00 1.00 H new ATOM 0 HD22 LEU A 13 -11.175 2.825 5.559 1.00 1.00 H new ATOM 0 HD23 LEU A 13 -11.671 1.209 5.003 1.00 1.00 H new ATOM 185 N GLY A 14 -9.055 -1.518 5.079 1.00 1.00 N ATOM 186 CA GLY A 14 -9.478 -2.876 5.347 1.00 1.00 C ATOM 187 C GLY A 14 -8.761 -3.891 4.478 1.00 1.00 C ATOM 188 O GLY A 14 -8.765 -5.086 4.775 1.00 1.00 O ATOM 0 H GLY A 14 -9.593 -1.036 4.359 1.00 1.00 H new ATOM 0 HA2 GLY A 14 -9.297 -3.109 6.396 1.00 1.00 H new ATOM 0 HA3 GLY A 14 -10.553 -2.957 5.183 1.00 1.00 H new ATOM 192 N GLU A 15 -8.150 -3.412 3.398 1.00 1.00 N ATOM 193 CA GLU A 15 -7.428 -4.269 2.468 1.00 1.00 C ATOM 194 C GLU A 15 -6.571 -5.305 3.183 1.00 1.00 C ATOM 195 O GLU A 15 -5.809 -4.981 4.094 1.00 1.00 O ATOM 196 CB GLU A 15 -6.548 -3.416 1.554 1.00 1.00 C ATOM 197 CG GLU A 15 -7.025 -3.406 0.118 1.00 1.00 C ATOM 198 CD GLU A 15 -5.992 -3.950 -0.848 1.00 1.00 C ATOM 199 OE1 GLU A 15 -4.785 -3.854 -0.542 1.00 1.00 O ATOM 200 OE2 GLU A 15 -6.389 -4.472 -1.911 1.00 1.00 O ATOM 0 H GLU A 15 -8.142 -2.424 3.145 1.00 1.00 H new ATOM 0 HA GLU A 15 -8.170 -4.807 1.879 1.00 1.00 H new ATOM 0 HB2 GLU A 15 -6.525 -2.394 1.931 1.00 1.00 H new ATOM 0 HB3 GLU A 15 -5.525 -3.791 1.589 1.00 1.00 H new ATOM 0 HG2 GLU A 15 -7.937 -3.998 0.039 1.00 1.00 H new ATOM 0 HG3 GLU A 15 -7.281 -2.386 -0.168 1.00 1.00 H new ATOM 207 N ASN A 16 -6.691 -6.550 2.743 1.00 1.00 N ATOM 208 CA ASN A 16 -5.920 -7.641 3.312 1.00 1.00 C ATOM 209 C ASN A 16 -4.731 -7.979 2.415 1.00 1.00 C ATOM 210 O ASN A 16 -3.905 -8.825 2.759 1.00 1.00 O ATOM 211 CB ASN A 16 -6.802 -8.876 3.503 1.00 1.00 C ATOM 212 CG ASN A 16 -7.370 -9.389 2.194 1.00 1.00 C ATOM 213 OD1 ASN A 16 -6.652 -9.521 1.202 1.00 1.00 O ATOM 214 ND2 ASN A 16 -8.665 -9.681 2.184 1.00 1.00 N ATOM 0 H ASN A 16 -7.319 -6.828 1.989 1.00 1.00 H new ATOM 0 HA ASN A 16 -5.545 -7.325 4.285 1.00 1.00 H new ATOM 0 HB2 ASN A 16 -6.219 -9.666 3.977 1.00 1.00 H new ATOM 0 HB3 ASN A 16 -7.620 -8.633 4.181 1.00 1.00 H new ATOM 0 HD21 ASN A 16 -9.103 -10.030 1.331 1.00 1.00 H new ATOM 0 HD22 ASN A 16 -9.222 -9.556 3.029 1.00 1.00 H new ATOM 221 N LYS A 17 -4.648 -7.313 1.263 1.00 1.00 N ATOM 222 CA LYS A 17 -3.558 -7.546 0.323 1.00 1.00 C ATOM 223 C LYS A 17 -2.240 -7.012 0.875 1.00 1.00 C ATOM 224 O LYS A 17 -2.225 -6.223 1.820 1.00 1.00 O ATOM 225 CB LYS A 17 -3.866 -6.888 -1.023 1.00 1.00 C ATOM 226 CG LYS A 17 -4.529 -7.824 -2.020 1.00 1.00 C ATOM 227 CD LYS A 17 -4.091 -7.522 -3.444 1.00 1.00 C ATOM 228 CE LYS A 17 -5.079 -6.607 -4.148 1.00 1.00 C ATOM 229 NZ LYS A 17 -6.180 -7.372 -4.797 1.00 1.00 N ATOM 0 H LYS A 17 -5.322 -6.610 0.961 1.00 1.00 H new ATOM 0 HA LYS A 17 -3.461 -8.622 0.178 1.00 1.00 H new ATOM 0 HB2 LYS A 17 -4.515 -6.028 -0.858 1.00 1.00 H new ATOM 0 HB3 LYS A 17 -2.939 -6.510 -1.454 1.00 1.00 H new ATOM 0 HG2 LYS A 17 -4.280 -8.856 -1.773 1.00 1.00 H new ATOM 0 HG3 LYS A 17 -5.612 -7.730 -1.944 1.00 1.00 H new ATOM 0 HD2 LYS A 17 -3.106 -7.055 -3.432 1.00 1.00 H new ATOM 0 HD3 LYS A 17 -3.995 -8.454 -4.002 1.00 1.00 H new ATOM 0 HE2 LYS A 17 -5.500 -5.905 -3.428 1.00 1.00 H new ATOM 0 HE3 LYS A 17 -4.555 -6.017 -4.900 1.00 1.00 H new ATOM 0 HZ1 LYS A 17 -6.832 -6.711 -5.266 1.00 1.00 H new ATOM 0 HZ2 LYS A 17 -5.781 -8.024 -5.502 1.00 1.00 H new ATOM 0 HZ3 LYS A 17 -6.697 -7.916 -4.076 1.00 1.00 H new ATOM 243 N GLN A 18 -1.136 -7.450 0.280 1.00 1.00 N ATOM 244 CA GLN A 18 0.189 -7.017 0.711 1.00 1.00 C ATOM 245 C GLN A 18 0.871 -6.188 -0.372 1.00 1.00 C ATOM 246 O GLN A 18 0.793 -6.512 -1.557 1.00 1.00 O ATOM 247 CB GLN A 18 1.054 -8.228 1.064 1.00 1.00 C ATOM 248 CG GLN A 18 0.472 -9.090 2.172 1.00 1.00 C ATOM 249 CD GLN A 18 1.528 -9.582 3.143 1.00 1.00 C ATOM 250 OE1 GLN A 18 2.595 -10.042 2.736 1.00 1.00 O ATOM 251 NE2 GLN A 18 1.234 -9.489 4.434 1.00 1.00 N ATOM 0 H GLN A 18 -1.132 -8.105 -0.502 1.00 1.00 H new ATOM 0 HA GLN A 18 0.069 -6.394 1.597 1.00 1.00 H new ATOM 0 HB2 GLN A 18 1.189 -8.840 0.172 1.00 1.00 H new ATOM 0 HB3 GLN A 18 2.043 -7.882 1.366 1.00 1.00 H new ATOM 0 HG2 GLN A 18 -0.279 -8.517 2.717 1.00 1.00 H new ATOM 0 HG3 GLN A 18 -0.038 -9.946 1.731 1.00 1.00 H new ATOM 0 HE21 GLN A 18 0.337 -9.101 4.726 1.00 1.00 H new ATOM 0 HE22 GLN A 18 1.905 -9.806 5.134 1.00 1.00 H new ATOM 260 N CYS A 19 1.540 -5.117 0.043 1.00 1.00 N ATOM 261 CA CYS A 19 2.238 -4.242 -0.891 1.00 1.00 C ATOM 262 C CYS A 19 3.488 -4.921 -1.441 1.00 1.00 C ATOM 263 O CYS A 19 3.717 -6.107 -1.206 1.00 1.00 O ATOM 264 CB CYS A 19 2.615 -2.926 -0.205 1.00 1.00 C ATOM 265 SG CYS A 19 1.934 -1.442 -1.013 1.00 1.00 S ATOM 0 H CYS A 19 1.613 -4.834 1.020 1.00 1.00 H new ATOM 0 HA CYS A 19 1.567 -4.029 -1.723 1.00 1.00 H new ATOM 0 HB2 CYS A 19 2.268 -2.955 0.828 1.00 1.00 H new ATOM 0 HB3 CYS A 19 3.701 -2.843 -0.174 1.00 1.00 H new ATOM 270 N CYS A 20 4.295 -4.159 -2.173 1.00 1.00 N ATOM 271 CA CYS A 20 5.523 -4.686 -2.755 1.00 1.00 C ATOM 272 C CYS A 20 6.690 -4.536 -1.784 1.00 1.00 C ATOM 273 O CYS A 20 6.533 -3.999 -0.687 1.00 1.00 O ATOM 274 CB CYS A 20 5.836 -3.968 -4.071 1.00 1.00 C ATOM 275 SG CYS A 20 5.809 -5.052 -5.536 1.00 1.00 S ATOM 0 H CYS A 20 4.120 -3.175 -2.377 1.00 1.00 H new ATOM 0 HA CYS A 20 5.378 -5.747 -2.957 1.00 1.00 H new ATOM 0 HB2 CYS A 20 5.114 -3.164 -4.214 1.00 1.00 H new ATOM 0 HB3 CYS A 20 6.819 -3.504 -3.994 1.00 1.00 H new ATOM 280 N LYS A 21 7.859 -5.018 -2.192 1.00 1.00 N ATOM 281 CA LYS A 21 9.049 -4.942 -1.359 1.00 1.00 C ATOM 282 C LYS A 21 9.536 -3.502 -1.232 1.00 1.00 C ATOM 283 O LYS A 21 9.943 -2.884 -2.216 1.00 1.00 O ATOM 284 CB LYS A 21 10.160 -5.819 -1.938 1.00 1.00 C ATOM 285 CG LYS A 21 11.265 -6.136 -0.944 1.00 1.00 C ATOM 286 CD LYS A 21 12.621 -6.224 -1.627 1.00 1.00 C ATOM 287 CE LYS A 21 13.733 -5.715 -0.725 1.00 1.00 C ATOM 288 NZ LYS A 21 13.625 -4.250 -0.482 1.00 1.00 N ATOM 0 H LYS A 21 8.006 -5.466 -3.097 1.00 1.00 H new ATOM 0 HA LYS A 21 8.788 -5.306 -0.365 1.00 1.00 H new ATOM 0 HB2 LYS A 21 9.725 -6.753 -2.295 1.00 1.00 H new ATOM 0 HB3 LYS A 21 10.594 -5.317 -2.803 1.00 1.00 H new ATOM 0 HG2 LYS A 21 11.294 -5.366 -0.173 1.00 1.00 H new ATOM 0 HG3 LYS A 21 11.046 -7.080 -0.444 1.00 1.00 H new ATOM 0 HD2 LYS A 21 12.822 -7.258 -1.906 1.00 1.00 H new ATOM 0 HD3 LYS A 21 12.604 -5.642 -2.549 1.00 1.00 H new ATOM 0 HE2 LYS A 21 13.699 -6.244 0.227 1.00 1.00 H new ATOM 0 HE3 LYS A 21 14.699 -5.937 -1.179 1.00 1.00 H new ATOM 0 HZ1 LYS A 21 14.557 -3.873 -0.215 1.00 1.00 H new ATOM 0 HZ2 LYS A 21 13.296 -3.778 -1.348 1.00 1.00 H new ATOM 0 HZ3 LYS A 21 12.947 -4.075 0.287 1.00 1.00 H new ATOM 302 N GLY A 22 9.491 -2.974 -0.013 1.00 1.00 N ATOM 303 CA GLY A 22 9.930 -1.611 0.221 1.00 1.00 C ATOM 304 C GLY A 22 8.778 -0.669 0.518 1.00 1.00 C ATOM 305 O GLY A 22 8.982 0.420 1.055 1.00 1.00 O ATOM 0 H GLY A 22 9.158 -3.466 0.817 1.00 1.00 H new ATOM 0 HA2 GLY A 22 10.630 -1.597 1.056 1.00 1.00 H new ATOM 0 HA3 GLY A 22 10.471 -1.252 -0.655 1.00 1.00 H new ATOM 309 N THR A 23 7.564 -1.086 0.168 1.00 1.00 N ATOM 310 CA THR A 23 6.380 -0.270 0.400 1.00 1.00 C ATOM 311 C THR A 23 5.755 -0.583 1.753 1.00 1.00 C ATOM 312 O THR A 23 6.082 -1.587 2.386 1.00 1.00 O ATOM 313 CB THR A 23 5.352 -0.491 -0.710 1.00 1.00 C ATOM 314 OG1 THR A 23 5.421 -1.819 -1.203 1.00 1.00 O ATOM 315 CG2 THR A 23 5.528 0.447 -1.885 1.00 1.00 C ATOM 0 H THR A 23 7.376 -1.984 -0.277 1.00 1.00 H new ATOM 0 HA THR A 23 6.690 0.775 0.396 1.00 1.00 H new ATOM 0 HB THR A 23 4.384 -0.292 -0.250 1.00 1.00 H new ATOM 0 HG1 THR A 23 5.699 -2.422 -0.482 1.00 1.00 H new ATOM 0 HG21 THR A 23 4.767 0.236 -2.636 1.00 1.00 H new ATOM 0 HG22 THR A 23 5.428 1.478 -1.546 1.00 1.00 H new ATOM 0 HG23 THR A 23 6.517 0.303 -2.321 1.00 1.00 H new ATOM 323 N THR A 24 4.853 0.287 2.188 1.00 1.00 N ATOM 324 CA THR A 24 4.173 0.114 3.466 1.00 1.00 C ATOM 325 C THR A 24 2.757 0.678 3.409 1.00 1.00 C ATOM 326 O THR A 24 2.522 1.734 2.822 1.00 1.00 O ATOM 327 CB THR A 24 4.962 0.797 4.584 1.00 1.00 C ATOM 328 OG1 THR A 24 6.330 0.911 4.235 1.00 1.00 O ATOM 329 CG2 THR A 24 4.885 0.064 5.906 1.00 1.00 C ATOM 0 H THR A 24 4.574 1.122 1.673 1.00 1.00 H new ATOM 0 HA THR A 24 4.111 -0.954 3.675 1.00 1.00 H new ATOM 0 HB THR A 24 4.502 1.778 4.704 1.00 1.00 H new ATOM 0 HG1 THR A 24 6.817 1.352 4.962 1.00 1.00 H new ATOM 0 HG21 THR A 24 5.466 0.602 6.655 1.00 1.00 H new ATOM 0 HG22 THR A 24 3.846 0.003 6.228 1.00 1.00 H new ATOM 0 HG23 THR A 24 5.288 -0.942 5.788 1.00 1.00 H new ATOM 337 N CYS A 25 1.818 -0.034 4.022 1.00 1.00 N ATOM 338 CA CYS A 25 0.424 0.394 4.040 1.00 1.00 C ATOM 339 C CYS A 25 0.208 1.503 5.066 1.00 1.00 C ATOM 340 O CYS A 25 0.795 1.484 6.148 1.00 1.00 O ATOM 341 CB CYS A 25 -0.490 -0.793 4.354 1.00 1.00 C ATOM 342 SG CYS A 25 -1.298 -1.522 2.892 1.00 1.00 S ATOM 0 H CYS A 25 1.997 -0.910 4.513 1.00 1.00 H new ATOM 0 HA CYS A 25 0.176 0.785 3.053 1.00 1.00 H new ATOM 0 HB2 CYS A 25 0.095 -1.565 4.855 1.00 1.00 H new ATOM 0 HB3 CYS A 25 -1.258 -0.470 5.056 1.00 1.00 H new ATOM 347 N MET A 26 -0.639 2.467 4.719 1.00 1.00 N ATOM 348 CA MET A 26 -0.934 3.582 5.609 1.00 1.00 C ATOM 349 C MET A 26 -2.346 3.465 6.174 1.00 1.00 C ATOM 350 O MET A 26 -3.315 3.329 5.427 1.00 1.00 O ATOM 351 CB MET A 26 -0.775 4.906 4.864 1.00 1.00 C ATOM 352 CG MET A 26 -0.267 6.040 5.741 1.00 1.00 C ATOM 353 SD MET A 26 1.096 6.950 4.987 1.00 1.00 S ATOM 354 CE MET A 26 0.382 7.382 3.402 1.00 1.00 C ATOM 0 H MET A 26 -1.133 2.498 3.827 1.00 1.00 H new ATOM 0 HA MET A 26 -0.228 3.554 6.439 1.00 1.00 H new ATOM 0 HB2 MET A 26 -0.086 4.765 4.032 1.00 1.00 H new ATOM 0 HB3 MET A 26 -1.736 5.191 4.437 1.00 1.00 H new ATOM 0 HG2 MET A 26 -1.087 6.728 5.948 1.00 1.00 H new ATOM 0 HG3 MET A 26 0.059 5.634 6.699 1.00 1.00 H new ATOM 0 HE1 MET A 26 1.161 7.379 2.639 1.00 1.00 H new ATOM 0 HE2 MET A 26 -0.387 6.655 3.139 1.00 1.00 H new ATOM 0 HE3 MET A 26 -0.063 8.375 3.462 1.00 1.00 H new ATOM 364 N PHE A 27 -2.453 3.507 7.498 1.00 1.00 N ATOM 365 CA PHE A 27 -3.735 3.394 8.169 1.00 1.00 C ATOM 366 C PHE A 27 -4.532 4.689 8.085 1.00 1.00 C ATOM 367 O PHE A 27 -5.682 4.699 7.647 1.00 1.00 O ATOM 368 CB PHE A 27 -3.525 3.012 9.633 1.00 1.00 C ATOM 369 CG PHE A 27 -4.577 2.085 10.171 1.00 1.00 C ATOM 370 CD1 PHE A 27 -4.859 0.889 9.530 1.00 1.00 C ATOM 371 CD2 PHE A 27 -5.284 2.409 11.318 1.00 1.00 C ATOM 372 CE1 PHE A 27 -5.827 0.034 10.023 1.00 1.00 C ATOM 373 CE2 PHE A 27 -6.253 1.558 11.815 1.00 1.00 C ATOM 374 CZ PHE A 27 -6.524 0.369 11.167 1.00 1.00 C ATOM 0 H PHE A 27 -1.659 3.619 8.128 1.00 1.00 H new ATOM 0 HA PHE A 27 -4.306 2.616 7.663 1.00 1.00 H new ATOM 0 HB2 PHE A 27 -2.548 2.540 9.740 1.00 1.00 H new ATOM 0 HB3 PHE A 27 -3.509 3.919 10.237 1.00 1.00 H new ATOM 0 HD1 PHE A 27 -4.316 0.622 8.635 1.00 1.00 H new ATOM 0 HD2 PHE A 27 -5.075 3.337 11.829 1.00 1.00 H new ATOM 0 HE1 PHE A 27 -6.038 -0.895 9.514 1.00 1.00 H new ATOM 0 HE2 PHE A 27 -6.798 1.823 12.709 1.00 1.00 H new ATOM 0 HZ PHE A 27 -7.280 -0.298 11.554 1.00 1.00 H new ATOM 384 N TYR A 28 -3.913 5.772 8.520 1.00 1.00 N ATOM 385 CA TYR A 28 -4.560 7.081 8.518 1.00 1.00 C ATOM 386 C TYR A 28 -4.763 7.601 7.099 1.00 1.00 C ATOM 387 O TYR A 28 -5.838 8.093 6.759 1.00 1.00 O ATOM 388 CB TYR A 28 -3.730 8.082 9.324 1.00 1.00 C ATOM 389 CG TYR A 28 -2.281 8.152 8.896 1.00 1.00 C ATOM 390 CD1 TYR A 28 -1.886 8.972 7.846 1.00 1.00 C ATOM 391 CD2 TYR A 28 -1.309 7.398 9.541 1.00 1.00 C ATOM 392 CE1 TYR A 28 -0.563 9.038 7.451 1.00 1.00 C ATOM 393 CE2 TYR A 28 0.016 7.459 9.153 1.00 1.00 C ATOM 394 CZ TYR A 28 0.383 8.280 8.108 1.00 1.00 C ATOM 395 OH TYR A 28 1.701 8.344 7.718 1.00 1.00 O ATOM 0 H TYR A 28 -2.959 5.775 8.881 1.00 1.00 H new ATOM 0 HA TYR A 28 -5.540 6.967 8.981 1.00 1.00 H new ATOM 0 HB2 TYR A 28 -4.176 9.072 9.228 1.00 1.00 H new ATOM 0 HB3 TYR A 28 -3.776 7.813 10.379 1.00 1.00 H new ATOM 0 HD1 TYR A 28 -2.625 9.567 7.330 1.00 1.00 H new ATOM 0 HD2 TYR A 28 -1.593 6.753 10.359 1.00 1.00 H new ATOM 0 HE1 TYR A 28 -0.272 9.680 6.632 1.00 1.00 H new ATOM 0 HE2 TYR A 28 0.760 6.867 9.665 1.00 1.00 H new ATOM 0 HH TYR A 28 1.799 7.944 6.829 1.00 1.00 H new ATOM 405 N ALA A 29 -3.733 7.479 6.270 1.00 1.00 N ATOM 406 CA ALA A 29 -3.817 7.927 4.887 1.00 1.00 C ATOM 407 C ALA A 29 -4.726 7.005 4.090 1.00 1.00 C ATOM 408 O ALA A 29 -5.276 7.391 3.058 1.00 1.00 O ATOM 409 CB ALA A 29 -2.433 7.991 4.259 1.00 1.00 C ATOM 0 H ALA A 29 -2.833 7.075 6.531 1.00 1.00 H new ATOM 0 HA ALA A 29 -4.242 8.930 4.872 1.00 1.00 H new ATOM 0 HB1 ALA A 29 -2.517 8.328 3.226 1.00 1.00 H new ATOM 0 HB2 ALA A 29 -1.811 8.690 4.819 1.00 1.00 H new ATOM 0 HB3 ALA A 29 -1.977 7.001 4.282 1.00 1.00 H new ATOM 415 N ASN A 30 -4.875 5.780 4.581 1.00 1.00 N ATOM 416 CA ASN A 30 -5.717 4.787 3.923 1.00 1.00 C ATOM 417 C ASN A 30 -5.244 4.536 2.493 1.00 1.00 C ATOM 418 O ASN A 30 -6.030 4.592 1.547 1.00 1.00 O ATOM 419 CB ASN A 30 -7.176 5.248 3.919 1.00 1.00 C ATOM 420 CG ASN A 30 -8.122 4.171 3.425 1.00 1.00 C ATOM 421 OD1 ASN A 30 -7.707 3.047 3.140 1.00 1.00 O ATOM 422 ND2 ASN A 30 -9.402 4.509 3.322 1.00 1.00 N ATOM 0 H ASN A 30 -4.423 5.450 5.434 1.00 1.00 H new ATOM 0 HA ASN A 30 -5.641 3.853 4.480 1.00 1.00 H new ATOM 0 HB2 ASN A 30 -7.463 5.545 4.928 1.00 1.00 H new ATOM 0 HB3 ASN A 30 -7.273 6.131 3.287 1.00 1.00 H new ATOM 0 HD21 ASN A 30 -10.085 3.826 2.996 1.00 1.00 H new ATOM 0 HD22 ASN A 30 -9.702 5.452 3.569 1.00 1.00 H new ATOM 429 N ARG A 31 -3.953 4.257 2.345 1.00 1.00 N ATOM 430 CA ARG A 31 -3.372 3.996 1.036 1.00 1.00 C ATOM 431 C ARG A 31 -1.921 3.549 1.166 1.00 1.00 C ATOM 432 O ARG A 31 -1.169 4.079 1.984 1.00 1.00 O ATOM 433 CB ARG A 31 -3.459 5.245 0.156 1.00 1.00 C ATOM 434 CG ARG A 31 -2.905 6.496 0.818 1.00 1.00 C ATOM 435 CD ARG A 31 -3.611 7.747 0.322 1.00 1.00 C ATOM 436 NE ARG A 31 -3.526 7.884 -1.131 1.00 1.00 N ATOM 437 CZ ARG A 31 -3.800 9.009 -1.787 1.00 1.00 C ATOM 438 NH1 ARG A 31 -4.176 10.097 -1.125 1.00 1.00 N ATOM 439 NH2 ARG A 31 -3.697 9.047 -3.108 1.00 1.00 N ATOM 0 H ARG A 31 -3.289 4.206 3.118 1.00 1.00 H new ATOM 0 HA ARG A 31 -3.940 3.192 0.567 1.00 1.00 H new ATOM 0 HB2 ARG A 31 -2.916 5.064 -0.772 1.00 1.00 H new ATOM 0 HB3 ARG A 31 -4.501 5.418 -0.113 1.00 1.00 H new ATOM 0 HG2 ARG A 31 -3.018 6.417 1.899 1.00 1.00 H new ATOM 0 HG3 ARG A 31 -1.837 6.574 0.614 1.00 1.00 H new ATOM 0 HD2 ARG A 31 -4.658 7.716 0.623 1.00 1.00 H new ATOM 0 HD3 ARG A 31 -3.170 8.624 0.795 1.00 1.00 H new ATOM 0 HE ARG A 31 -3.240 7.069 -1.674 1.00 1.00 H new ATOM 0 HH11 ARG A 31 -4.256 10.073 -0.108 1.00 1.00 H new ATOM 0 HH12 ARG A 31 -4.385 10.956 -1.633 1.00 1.00 H new ATOM 0 HH21 ARG A 31 -3.408 8.214 -3.621 1.00 1.00 H new ATOM 0 HH22 ARG A 31 -3.907 9.909 -3.611 1.00 1.00 H new ATOM 453 N CYS A 32 -1.534 2.569 0.357 1.00 1.00 N ATOM 454 CA CYS A 32 -0.172 2.050 0.385 1.00 1.00 C ATOM 455 C CYS A 32 0.817 3.082 -0.145 1.00 1.00 C ATOM 456 O CYS A 32 0.551 3.760 -1.137 1.00 1.00 O ATOM 457 CB CYS A 32 -0.076 0.761 -0.433 1.00 1.00 C ATOM 458 SG CYS A 32 0.778 -0.599 0.427 1.00 1.00 S ATOM 0 H CYS A 32 -2.144 2.119 -0.326 1.00 1.00 H new ATOM 0 HA CYS A 32 0.084 1.831 1.422 1.00 1.00 H new ATOM 0 HB2 CYS A 32 -1.082 0.435 -0.698 1.00 1.00 H new ATOM 0 HB3 CYS A 32 0.447 0.973 -1.366 1.00 1.00 H new ATOM 463 N VAL A 33 1.961 3.191 0.522 1.00 1.00 N ATOM 464 CA VAL A 33 2.994 4.128 0.126 1.00 1.00 C ATOM 465 C VAL A 33 4.362 3.680 0.630 1.00 1.00 C ATOM 466 O VAL A 33 4.461 2.909 1.585 1.00 1.00 O ATOM 467 CB VAL A 33 2.706 5.552 0.645 1.00 1.00 C ATOM 468 CG1 VAL A 33 3.734 6.537 0.109 1.00 1.00 C ATOM 469 CG2 VAL A 33 1.297 5.988 0.271 1.00 1.00 C ATOM 0 H VAL A 33 2.193 2.635 1.345 1.00 1.00 H new ATOM 0 HA VAL A 33 2.997 4.148 -0.964 1.00 1.00 H new ATOM 0 HB VAL A 33 2.780 5.539 1.732 1.00 1.00 H new ATOM 0 HG11 VAL A 33 3.513 7.535 0.487 1.00 1.00 H new ATOM 0 HG12 VAL A 33 4.730 6.238 0.436 1.00 1.00 H new ATOM 0 HG13 VAL A 33 3.697 6.545 -0.980 1.00 1.00 H new ATOM 0 HG21 VAL A 33 1.116 6.995 0.647 1.00 1.00 H new ATOM 0 HG22 VAL A 33 1.190 5.981 -0.814 1.00 1.00 H new ATOM 0 HG23 VAL A 33 0.575 5.301 0.711 1.00 1.00 H new