USER MOD reduce.3.24.130724 H: found=0, std=0, add=362, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 355 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 Set 1.1: A 12 CYS SG : rot 149:sc= 0.931 USER MOD Set 1.2: A 15 CYS SG : rot -54:sc= 0.908 USER MOD Set 1.3: A 32 HIS : no HD1:sc= -1.74 X(o=0.2,f=-0.096) USER MOD Set 1.4: A 35 CYS SG : rot 125:sc= 0.106 USER MOD Set 2.1: A 24 CYS SG : rot 143:sc= 2.11 USER MOD Set 2.2: A 26 THR OG1 : rot 74:sc= 1.17 USER MOD Set 2.3: A 27 CYS SG : rot -51:sc= 1.12 USER MOD Set 2.4: A 50 CYS SG : rot -138:sc= 1.35 USER MOD Set 2.5: A 53 CYS SG : rot 84:sc= 0.2 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 20 GLN : amide:sc= -0.586 X(o=-0.59,f=-0.25) USER MOD Single : A 23 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 31 TYR OH : rot 30:sc= -0.16 USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 THR OG1 : rot 180:sc= 0 USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 MET CE :methyl 154:sc= -0.0417 (180deg=-1.15) USER MOD Single : A 54 GLN : amide:sc= 0 K(o=0,f=-0.53) USER MOD ----------------------------------------------------------------- ATOM 83 N GLU A 9 -6.376 0.962 6.183 1.00 0.00 N ATOM 84 CA GLU A 9 -6.490 2.253 5.515 1.00 0.00 C ATOM 85 C GLU A 9 -7.364 2.145 4.269 1.00 0.00 C ATOM 86 O GLU A 9 -7.685 1.046 3.816 1.00 0.00 O ATOM 87 CB GLU A 9 -5.104 2.779 5.134 1.00 0.00 C ATOM 88 CG GLU A 9 -4.082 2.666 6.253 1.00 0.00 C ATOM 89 CD GLU A 9 -3.370 3.976 6.527 1.00 0.00 C ATOM 90 OE1 GLU A 9 -4.043 5.028 6.527 1.00 0.00 O ATOM 91 OE2 GLU A 9 -2.140 3.950 6.742 1.00 0.00 O ATOM 0 HA GLU A 9 -6.959 2.952 6.208 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -4.742 2.229 4.266 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -5.190 3.824 4.836 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -4.580 2.330 7.163 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -3.347 1.905 5.993 1.00 0.00 H new ATOM 98 N ASP A 10 -7.747 3.293 3.721 1.00 0.00 N ATOM 99 CA ASP A 10 -8.584 3.328 2.527 1.00 0.00 C ATOM 100 C ASP A 10 -8.081 4.379 1.542 1.00 0.00 C ATOM 101 O ASP A 10 -8.865 4.989 0.814 1.00 0.00 O ATOM 102 CB ASP A 10 -10.037 3.621 2.905 1.00 0.00 C ATOM 103 CG ASP A 10 -10.462 2.901 4.170 1.00 0.00 C ATOM 104 OD1 ASP A 10 -10.157 1.697 4.298 1.00 0.00 O ATOM 105 OD2 ASP A 10 -11.100 3.542 5.032 1.00 0.00 O ATOM 0 H ASP A 10 -7.491 4.211 4.084 1.00 0.00 H new ATOM 0 HA ASP A 10 -8.531 2.351 2.047 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -10.165 4.695 3.041 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -10.690 3.324 2.084 1.00 0.00 H new ATOM 110 N PHE A 11 -6.768 4.586 1.524 1.00 0.00 N ATOM 111 CA PHE A 11 -6.160 5.564 0.630 1.00 0.00 C ATOM 112 C PHE A 11 -4.782 5.097 0.169 1.00 0.00 C ATOM 113 O PHE A 11 -4.016 4.527 0.946 1.00 0.00 O ATOM 114 CB PHE A 11 -6.045 6.921 1.327 1.00 0.00 C ATOM 115 CG PHE A 11 -7.299 7.336 2.042 1.00 0.00 C ATOM 116 CD1 PHE A 11 -8.370 7.866 1.341 1.00 0.00 C ATOM 117 CD2 PHE A 11 -7.406 7.196 3.417 1.00 0.00 C ATOM 118 CE1 PHE A 11 -9.524 8.249 1.997 1.00 0.00 C ATOM 119 CE2 PHE A 11 -8.558 7.577 4.079 1.00 0.00 C ATOM 120 CZ PHE A 11 -9.619 8.103 3.368 1.00 0.00 C ATOM 0 H PHE A 11 -6.105 4.089 2.119 1.00 0.00 H new ATOM 0 HA PHE A 11 -6.801 5.667 -0.246 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -5.224 6.884 2.043 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -5.790 7.680 0.587 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -8.302 7.981 0.269 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -6.580 6.784 3.977 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -10.351 8.662 1.439 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -8.628 7.464 5.151 1.00 0.00 H new ATOM 0 HZ PHE A 11 -10.521 8.400 3.882 1.00 0.00 H new ATOM 130 N CYS A 12 -4.475 5.343 -1.100 1.00 0.00 N ATOM 131 CA CYS A 12 -3.191 4.948 -1.666 1.00 0.00 C ATOM 132 C CYS A 12 -2.038 5.454 -0.805 1.00 0.00 C ATOM 133 O CYS A 12 -2.052 6.592 -0.336 1.00 0.00 O ATOM 134 CB CYS A 12 -3.051 5.486 -3.092 1.00 0.00 C ATOM 135 SG CYS A 12 -1.567 4.896 -3.967 1.00 0.00 S ATOM 0 H CYS A 12 -5.098 5.814 -1.756 1.00 0.00 H new ATOM 0 HA CYS A 12 -3.153 3.859 -1.690 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -3.934 5.202 -3.664 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -3.030 6.575 -3.057 1.00 0.00 H new ATOM 0 HG CYS A 12 -1.819 4.809 -5.239 1.00 0.00 H new ATOM 140 N SER A 13 -1.039 4.600 -0.601 1.00 0.00 N ATOM 141 CA SER A 13 0.121 4.959 0.207 1.00 0.00 C ATOM 142 C SER A 13 1.256 5.474 -0.672 1.00 0.00 C ATOM 143 O SER A 13 2.427 5.185 -0.426 1.00 0.00 O ATOM 144 CB SER A 13 0.596 3.752 1.019 1.00 0.00 C ATOM 145 OG SER A 13 -0.183 3.588 2.191 1.00 0.00 O ATOM 0 H SER A 13 -1.010 3.655 -0.984 1.00 0.00 H new ATOM 0 HA SER A 13 -0.175 5.754 0.891 1.00 0.00 H new ATOM 0 HB2 SER A 13 0.534 2.851 0.408 1.00 0.00 H new ATOM 0 HB3 SER A 13 1.644 3.882 1.290 1.00 0.00 H new ATOM 0 HG SER A 13 0.139 2.809 2.692 1.00 0.00 H new ATOM 151 N VAL A 14 0.901 6.240 -1.699 1.00 0.00 N ATOM 152 CA VAL A 14 1.889 6.797 -2.615 1.00 0.00 C ATOM 153 C VAL A 14 1.417 8.129 -3.188 1.00 0.00 C ATOM 154 O VAL A 14 2.174 9.099 -3.236 1.00 0.00 O ATOM 155 CB VAL A 14 2.187 5.829 -3.775 1.00 0.00 C ATOM 156 CG1 VAL A 14 3.196 6.441 -4.736 1.00 0.00 C ATOM 157 CG2 VAL A 14 2.689 4.496 -3.241 1.00 0.00 C ATOM 0 H VAL A 14 -0.064 6.489 -1.917 1.00 0.00 H new ATOM 0 HA VAL A 14 2.801 6.955 -2.040 1.00 0.00 H new ATOM 0 HB VAL A 14 1.262 5.650 -4.322 1.00 0.00 H new ATOM 0 HG11 VAL A 14 3.394 5.743 -5.549 1.00 0.00 H new ATOM 0 HG12 VAL A 14 2.794 7.368 -5.144 1.00 0.00 H new ATOM 0 HG13 VAL A 14 4.124 6.651 -4.204 1.00 0.00 H new ATOM 0 HG21 VAL A 14 2.895 3.824 -4.074 1.00 0.00 H new ATOM 0 HG22 VAL A 14 3.603 4.654 -2.669 1.00 0.00 H new ATOM 0 HG23 VAL A 14 1.930 4.053 -2.597 1.00 0.00 H new ATOM 167 N CYS A 15 0.162 8.169 -3.621 1.00 0.00 N ATOM 168 CA CYS A 15 -0.412 9.382 -4.191 1.00 0.00 C ATOM 169 C CYS A 15 -1.559 9.899 -3.327 1.00 0.00 C ATOM 170 O CYS A 15 -1.885 11.086 -3.355 1.00 0.00 O ATOM 171 CB CYS A 15 -0.911 9.116 -5.613 1.00 0.00 C ATOM 172 SG CYS A 15 -2.315 7.959 -5.705 1.00 0.00 S ATOM 0 H CYS A 15 -0.478 7.375 -3.588 1.00 0.00 H new ATOM 0 HA CYS A 15 0.368 10.143 -4.223 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.204 10.063 -6.067 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.088 8.719 -6.207 1.00 0.00 H new ATOM 0 HG CYS A 15 -2.009 6.855 -5.090 1.00 0.00 H new ATOM 177 N ARG A 16 -2.167 8.999 -2.560 1.00 0.00 N ATOM 178 CA ARG A 16 -3.277 9.364 -1.689 1.00 0.00 C ATOM 179 C ARG A 16 -4.460 9.880 -2.503 1.00 0.00 C ATOM 180 O ARG A 16 -4.669 11.088 -2.617 1.00 0.00 O ATOM 181 CB ARG A 16 -2.835 10.427 -0.681 1.00 0.00 C ATOM 182 CG ARG A 16 -2.505 9.864 0.692 1.00 0.00 C ATOM 183 CD ARG A 16 -3.659 10.057 1.664 1.00 0.00 C ATOM 184 NE ARG A 16 -3.692 11.410 2.213 1.00 0.00 N ATOM 185 CZ ARG A 16 -2.838 11.852 3.130 1.00 0.00 C ATOM 186 NH1 ARG A 16 -1.888 11.052 3.597 1.00 0.00 N ATOM 187 NH2 ARG A 16 -2.932 13.096 3.581 1.00 0.00 N ATOM 0 H ARG A 16 -1.909 8.013 -2.525 1.00 0.00 H new ATOM 0 HA ARG A 16 -3.591 8.470 -1.150 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -1.959 10.945 -1.072 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -3.626 11.170 -0.579 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -2.274 8.802 0.605 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -1.613 10.353 1.083 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -4.600 9.849 1.155 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -3.571 9.338 2.478 1.00 0.00 H new ATOM 0 HE ARG A 16 -4.410 12.051 1.874 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -1.812 10.095 3.252 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -1.234 11.394 4.301 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -3.660 13.714 3.224 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -2.276 13.434 4.285 1.00 0.00 H new ATOM 201 N LYS A 17 -5.232 8.957 -3.066 1.00 0.00 N ATOM 202 CA LYS A 17 -6.394 9.317 -3.869 1.00 0.00 C ATOM 203 C LYS A 17 -7.543 8.343 -3.630 1.00 0.00 C ATOM 204 O LYS A 17 -7.323 7.174 -3.314 1.00 0.00 O ATOM 205 CB LYS A 17 -6.028 9.335 -5.355 1.00 0.00 C ATOM 206 CG LYS A 17 -5.516 10.681 -5.839 1.00 0.00 C ATOM 207 CD LYS A 17 -5.482 10.751 -7.357 1.00 0.00 C ATOM 208 CE LYS A 17 -5.930 12.114 -7.861 1.00 0.00 C ATOM 209 NZ LYS A 17 -7.365 12.115 -8.259 1.00 0.00 N ATOM 0 H LYS A 17 -5.074 7.953 -2.981 1.00 0.00 H new ATOM 0 HA LYS A 17 -6.717 10.314 -3.569 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -5.267 8.577 -5.542 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -6.905 9.057 -5.940 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -6.154 11.475 -5.451 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -4.515 10.855 -5.443 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -4.471 10.546 -7.709 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -6.128 9.978 -7.773 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -5.769 12.860 -7.083 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -5.317 12.405 -8.714 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -7.631 13.062 -8.597 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -7.515 11.422 -9.019 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -7.953 11.862 -7.439 1.00 0.00 H new ATOM 223 N SER A 18 -8.770 8.832 -3.784 1.00 0.00 N ATOM 224 CA SER A 18 -9.954 8.005 -3.582 1.00 0.00 C ATOM 225 C SER A 18 -10.073 6.951 -4.678 1.00 0.00 C ATOM 226 O SER A 18 -9.279 6.923 -5.617 1.00 0.00 O ATOM 227 CB SER A 18 -11.212 8.876 -3.557 1.00 0.00 C ATOM 228 OG SER A 18 -11.769 9.003 -4.853 1.00 0.00 O ATOM 0 H SER A 18 -8.970 9.797 -4.048 1.00 0.00 H new ATOM 0 HA SER A 18 -9.853 7.497 -2.623 1.00 0.00 H new ATOM 0 HB2 SER A 18 -11.948 8.438 -2.883 1.00 0.00 H new ATOM 0 HB3 SER A 18 -10.967 9.863 -3.164 1.00 0.00 H new ATOM 0 HG SER A 18 -12.572 9.563 -4.810 1.00 0.00 H new ATOM 234 N GLY A 19 -11.072 6.083 -4.549 1.00 0.00 N ATOM 235 CA GLY A 19 -11.278 5.037 -5.535 1.00 0.00 C ATOM 236 C GLY A 19 -11.008 3.654 -4.977 1.00 0.00 C ATOM 237 O GLY A 19 -10.921 3.474 -3.763 1.00 0.00 O ATOM 0 H GLY A 19 -11.742 6.085 -3.780 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -12.304 5.084 -5.901 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -10.626 5.214 -6.390 1.00 0.00 H new ATOM 241 N GLN A 20 -10.878 2.675 -5.866 1.00 0.00 N ATOM 242 CA GLN A 20 -10.619 1.300 -5.455 1.00 0.00 C ATOM 243 C GLN A 20 -9.135 1.084 -5.178 1.00 0.00 C ATOM 244 O GLN A 20 -8.279 1.521 -5.948 1.00 0.00 O ATOM 245 CB GLN A 20 -11.095 0.324 -6.533 1.00 0.00 C ATOM 246 CG GLN A 20 -10.491 0.589 -7.903 1.00 0.00 C ATOM 247 CD GLN A 20 -9.768 -0.619 -8.465 1.00 0.00 C ATOM 248 OE1 GLN A 20 -10.244 -1.749 -8.353 1.00 0.00 O ATOM 249 NE2 GLN A 20 -8.611 -0.386 -9.073 1.00 0.00 N ATOM 0 H GLN A 20 -10.948 2.808 -6.875 1.00 0.00 H new ATOM 0 HA GLN A 20 -11.173 1.113 -4.535 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -10.847 -0.692 -6.226 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -12.181 0.379 -6.607 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -11.281 0.888 -8.592 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -9.795 1.425 -7.834 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -8.254 0.567 -9.143 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -8.079 -1.160 -9.470 1.00 0.00 H new ATOM 258 N LEU A 21 -8.837 0.410 -4.073 1.00 0.00 N ATOM 259 CA LEU A 21 -7.455 0.137 -3.693 1.00 0.00 C ATOM 260 C LEU A 21 -7.260 -1.342 -3.376 1.00 0.00 C ATOM 261 O LEU A 21 -8.198 -2.031 -2.973 1.00 0.00 O ATOM 262 CB LEU A 21 -7.061 0.986 -2.483 1.00 0.00 C ATOM 263 CG LEU A 21 -6.297 2.275 -2.787 1.00 0.00 C ATOM 264 CD1 LEU A 21 -6.693 3.373 -1.813 1.00 0.00 C ATOM 265 CD2 LEU A 21 -4.796 2.029 -2.735 1.00 0.00 C ATOM 0 H LEU A 21 -9.533 0.042 -3.424 1.00 0.00 H new ATOM 0 HA LEU A 21 -6.814 0.397 -4.535 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -7.967 1.245 -1.936 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -6.451 0.374 -1.818 1.00 0.00 H new ATOM 0 HG LEU A 21 -6.558 2.601 -3.794 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -6.139 4.283 -2.045 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -7.762 3.567 -1.899 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -6.462 3.057 -0.796 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -4.267 2.957 -2.954 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -4.519 1.679 -1.741 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -4.525 1.274 -3.473 1.00 0.00 H new ATOM 277 N LEU A 22 -6.036 -1.824 -3.559 1.00 0.00 N ATOM 278 CA LEU A 22 -5.716 -3.222 -3.291 1.00 0.00 C ATOM 279 C LEU A 22 -5.425 -3.439 -1.809 1.00 0.00 C ATOM 280 O LEU A 22 -5.008 -2.519 -1.107 1.00 0.00 O ATOM 281 CB LEU A 22 -4.513 -3.660 -4.128 1.00 0.00 C ATOM 282 CG LEU A 22 -4.415 -5.156 -4.431 1.00 0.00 C ATOM 283 CD1 LEU A 22 -5.641 -5.626 -5.198 1.00 0.00 C ATOM 284 CD2 LEU A 22 -3.145 -5.460 -5.213 1.00 0.00 C ATOM 0 H LEU A 22 -5.249 -1.268 -3.892 1.00 0.00 H new ATOM 0 HA LEU A 22 -6.581 -3.826 -3.565 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -4.538 -3.119 -5.074 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -3.604 -3.354 -3.609 1.00 0.00 H new ATOM 0 HG LEU A 22 -4.374 -5.697 -3.486 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -5.554 -6.693 -5.405 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -6.535 -5.444 -4.602 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -5.714 -5.079 -6.138 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -3.092 -6.529 -5.420 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -3.156 -4.909 -6.153 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -2.276 -5.160 -4.627 1.00 0.00 H new ATOM 296 N MET A 23 -5.645 -4.664 -1.341 1.00 0.00 N ATOM 297 CA MET A 23 -5.404 -5.003 0.056 1.00 0.00 C ATOM 298 C MET A 23 -4.329 -6.079 0.177 1.00 0.00 C ATOM 299 O MET A 23 -4.286 -7.018 -0.618 1.00 0.00 O ATOM 300 CB MET A 23 -6.697 -5.481 0.718 1.00 0.00 C ATOM 301 CG MET A 23 -7.799 -4.434 0.725 1.00 0.00 C ATOM 302 SD MET A 23 -8.990 -4.687 2.055 1.00 0.00 S ATOM 303 CE MET A 23 -10.378 -3.728 1.454 1.00 0.00 C ATOM 0 H MET A 23 -5.990 -5.438 -1.909 1.00 0.00 H new ATOM 0 HA MET A 23 -5.054 -4.106 0.566 1.00 0.00 H new ATOM 0 HB2 MET A 23 -7.055 -6.370 0.198 1.00 0.00 H new ATOM 0 HB3 MET A 23 -6.482 -5.777 1.745 1.00 0.00 H new ATOM 0 HG2 MET A 23 -7.354 -3.444 0.825 1.00 0.00 H new ATOM 0 HG3 MET A 23 -8.320 -4.454 -0.232 1.00 0.00 H new ATOM 0 HE1 MET A 23 -11.198 -3.786 2.170 1.00 0.00 H new ATOM 0 HE2 MET A 23 -10.076 -2.688 1.332 1.00 0.00 H new ATOM 0 HE3 MET A 23 -10.706 -4.126 0.494 1.00 0.00 H new ATOM 313 N CYS A 24 -3.464 -5.935 1.175 1.00 0.00 N ATOM 314 CA CYS A 24 -2.389 -6.894 1.399 1.00 0.00 C ATOM 315 C CYS A 24 -2.864 -8.049 2.275 1.00 0.00 C ATOM 316 O CYS A 24 -3.682 -7.863 3.176 1.00 0.00 O ATOM 317 CB CYS A 24 -1.190 -6.204 2.053 1.00 0.00 C ATOM 318 SG CYS A 24 0.236 -7.302 2.335 1.00 0.00 S ATOM 0 H CYS A 24 -3.486 -5.163 1.842 1.00 0.00 H new ATOM 0 HA CYS A 24 -2.087 -7.295 0.432 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -0.875 -5.372 1.423 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -1.504 -5.781 3.007 1.00 0.00 H new ATOM 0 HG CYS A 24 1.338 -6.644 2.129 1.00 0.00 H new ATOM 323 N ASP A 25 -2.346 -9.242 2.004 1.00 0.00 N ATOM 324 CA ASP A 25 -2.716 -10.428 2.768 1.00 0.00 C ATOM 325 C ASP A 25 -1.710 -10.692 3.884 1.00 0.00 C ATOM 326 O ASP A 25 -1.317 -11.834 4.124 1.00 0.00 O ATOM 327 CB ASP A 25 -2.807 -11.646 1.847 1.00 0.00 C ATOM 328 CG ASP A 25 -3.964 -12.558 2.205 1.00 0.00 C ATOM 329 OD1 ASP A 25 -5.121 -12.194 1.905 1.00 0.00 O ATOM 330 OD2 ASP A 25 -3.713 -13.635 2.784 1.00 0.00 O ATOM 0 H ASP A 25 -1.669 -9.414 1.261 1.00 0.00 H new ATOM 0 HA ASP A 25 -3.692 -10.249 3.219 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -2.918 -11.311 0.816 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -1.875 -12.209 1.900 1.00 0.00 H new ATOM 335 N THR A 26 -1.295 -9.627 4.564 1.00 0.00 N ATOM 336 CA THR A 26 -0.333 -9.743 5.652 1.00 0.00 C ATOM 337 C THR A 26 -0.379 -8.518 6.559 1.00 0.00 C ATOM 338 O THR A 26 -0.768 -8.609 7.723 1.00 0.00 O ATOM 339 CB THR A 26 1.101 -9.919 5.118 1.00 0.00 C ATOM 340 OG1 THR A 26 1.088 -9.970 3.687 1.00 0.00 O ATOM 341 CG2 THR A 26 1.733 -11.188 5.671 1.00 0.00 C ATOM 0 H THR A 26 -1.611 -8.675 4.380 1.00 0.00 H new ATOM 0 HA THR A 26 -0.610 -10.627 6.226 1.00 0.00 H new ATOM 0 HB THR A 26 1.694 -9.065 5.445 1.00 0.00 H new ATOM 0 HG1 THR A 26 0.920 -9.073 3.329 1.00 0.00 H new ATOM 0 HG21 THR A 26 2.745 -11.291 5.280 1.00 0.00 H new ATOM 0 HG22 THR A 26 1.768 -11.133 6.759 1.00 0.00 H new ATOM 0 HG23 THR A 26 1.139 -12.051 5.371 1.00 0.00 H new ATOM 349 N CYS A 27 0.021 -7.372 6.017 1.00 0.00 N ATOM 350 CA CYS A 27 0.025 -6.128 6.777 1.00 0.00 C ATOM 351 C CYS A 27 -1.283 -5.366 6.582 1.00 0.00 C ATOM 352 O CYS A 27 -2.237 -5.888 6.005 1.00 0.00 O ATOM 353 CB CYS A 27 1.206 -5.252 6.354 1.00 0.00 C ATOM 354 SG CYS A 27 1.043 -4.538 4.687 1.00 0.00 S ATOM 0 H CYS A 27 0.346 -7.280 5.055 1.00 0.00 H new ATOM 0 HA CYS A 27 0.125 -6.377 7.833 1.00 0.00 H new ATOM 0 HB2 CYS A 27 1.320 -4.442 7.075 1.00 0.00 H new ATOM 0 HB3 CYS A 27 2.119 -5.847 6.395 1.00 0.00 H new ATOM 0 HG CYS A 27 0.762 -5.480 3.837 1.00 0.00 H new ATOM 359 N SER A 28 -1.318 -4.128 7.065 1.00 0.00 N ATOM 360 CA SER A 28 -2.509 -3.296 6.947 1.00 0.00 C ATOM 361 C SER A 28 -2.215 -2.039 6.133 1.00 0.00 C ATOM 362 O SER A 28 -2.378 -0.920 6.618 1.00 0.00 O ATOM 363 CB SER A 28 -3.027 -2.909 8.334 1.00 0.00 C ATOM 364 OG SER A 28 -2.901 -3.987 9.244 1.00 0.00 O ATOM 0 H SER A 28 -0.535 -3.680 7.541 1.00 0.00 H new ATOM 0 HA SER A 28 -3.275 -3.873 6.429 1.00 0.00 H new ATOM 0 HB2 SER A 28 -2.471 -2.048 8.706 1.00 0.00 H new ATOM 0 HB3 SER A 28 -4.072 -2.608 8.264 1.00 0.00 H new ATOM 0 HG SER A 28 -3.237 -3.714 10.123 1.00 0.00 H new ATOM 370 N ARG A 29 -1.782 -2.234 4.892 1.00 0.00 N ATOM 371 CA ARG A 29 -1.463 -1.118 4.009 1.00 0.00 C ATOM 372 C ARG A 29 -2.064 -1.333 2.623 1.00 0.00 C ATOM 373 O ARG A 29 -1.943 -2.412 2.043 1.00 0.00 O ATOM 374 CB ARG A 29 0.052 -0.944 3.899 1.00 0.00 C ATOM 375 CG ARG A 29 0.755 -0.854 5.244 1.00 0.00 C ATOM 376 CD ARG A 29 0.528 0.498 5.901 1.00 0.00 C ATOM 377 NE ARG A 29 -0.016 0.366 7.250 1.00 0.00 N ATOM 378 CZ ARG A 29 0.720 0.057 8.312 1.00 0.00 C ATOM 379 NH1 ARG A 29 2.024 -0.150 8.182 1.00 0.00 N ATOM 380 NH2 ARG A 29 0.153 -0.044 9.507 1.00 0.00 N ATOM 0 H ARG A 29 -1.644 -3.154 4.475 1.00 0.00 H new ATOM 0 HA ARG A 29 -1.895 -0.213 4.437 1.00 0.00 H new ATOM 0 HB2 ARG A 29 0.465 -1.782 3.338 1.00 0.00 H new ATOM 0 HB3 ARG A 29 0.265 -0.041 3.326 1.00 0.00 H new ATOM 0 HG2 ARG A 29 0.390 -1.644 5.900 1.00 0.00 H new ATOM 0 HG3 ARG A 29 1.824 -1.019 5.109 1.00 0.00 H new ATOM 0 HD2 ARG A 29 1.470 1.044 5.942 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -0.156 1.088 5.290 1.00 0.00 H new ATOM 0 HE ARG A 29 -1.015 0.519 7.384 1.00 0.00 H new ATOM 0 HH11 ARG A 29 2.464 -0.072 7.265 1.00 0.00 H new ATOM 0 HH12 ARG A 29 2.587 -0.387 8.999 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -0.849 0.116 9.611 1.00 0.00 H new ATOM 0 HH22 ARG A 29 0.719 -0.281 10.322 1.00 0.00 H new ATOM 394 N VAL A 30 -2.712 -0.298 2.098 1.00 0.00 N ATOM 395 CA VAL A 30 -3.332 -0.372 0.780 1.00 0.00 C ATOM 396 C VAL A 30 -2.466 0.311 -0.273 1.00 0.00 C ATOM 397 O VAL A 30 -1.787 1.298 0.011 1.00 0.00 O ATOM 398 CB VAL A 30 -4.729 0.276 0.779 1.00 0.00 C ATOM 399 CG1 VAL A 30 -5.694 -0.533 1.632 1.00 0.00 C ATOM 400 CG2 VAL A 30 -4.649 1.714 1.269 1.00 0.00 C ATOM 0 H VAL A 30 -2.821 0.602 2.565 1.00 0.00 H new ATOM 0 HA VAL A 30 -3.431 -1.430 0.536 1.00 0.00 H new ATOM 0 HB VAL A 30 -5.106 0.285 -0.244 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -6.676 -0.060 1.619 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -5.773 -1.544 1.232 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -5.325 -0.576 2.657 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -5.645 2.157 1.262 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -4.252 1.731 2.284 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -3.993 2.286 0.613 1.00 0.00 H new ATOM 410 N TYR A 31 -2.495 -0.221 -1.490 1.00 0.00 N ATOM 411 CA TYR A 31 -1.712 0.335 -2.586 1.00 0.00 C ATOM 412 C TYR A 31 -2.451 0.191 -3.913 1.00 0.00 C ATOM 413 O TYR A 31 -3.002 -0.867 -4.218 1.00 0.00 O ATOM 414 CB TYR A 31 -0.350 -0.357 -2.671 1.00 0.00 C ATOM 415 CG TYR A 31 0.405 -0.370 -1.361 1.00 0.00 C ATOM 416 CD1 TYR A 31 1.224 0.693 -0.999 1.00 0.00 C ATOM 417 CD2 TYR A 31 0.301 -1.444 -0.486 1.00 0.00 C ATOM 418 CE1 TYR A 31 1.917 0.685 0.197 1.00 0.00 C ATOM 419 CE2 TYR A 31 0.988 -1.459 0.712 1.00 0.00 C ATOM 420 CZ TYR A 31 1.795 -0.393 1.048 1.00 0.00 C ATOM 421 OH TYR A 31 2.483 -0.405 2.240 1.00 0.00 O ATOM 0 H TYR A 31 -3.053 -1.037 -1.742 1.00 0.00 H new ATOM 0 HA TYR A 31 -1.562 1.396 -2.388 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -0.494 -1.384 -3.008 1.00 0.00 H new ATOM 0 HB3 TYR A 31 0.256 0.144 -3.425 1.00 0.00 H new ATOM 0 HD1 TYR A 31 1.321 1.539 -1.663 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -0.328 -2.282 -0.747 1.00 0.00 H new ATOM 0 HE1 TYR A 31 2.550 1.518 0.463 1.00 0.00 H new ATOM 0 HE2 TYR A 31 0.894 -2.301 1.382 1.00 0.00 H new ATOM 0 HH TYR A 31 2.601 0.514 2.559 1.00 0.00 H new ATOM 431 N HIS A 32 -2.460 1.264 -4.698 1.00 0.00 N ATOM 432 CA HIS A 32 -3.130 1.258 -5.993 1.00 0.00 C ATOM 433 C HIS A 32 -2.577 0.152 -6.886 1.00 0.00 C ATOM 434 O HIS A 32 -1.683 -0.595 -6.486 1.00 0.00 O ATOM 435 CB HIS A 32 -2.969 2.614 -6.681 1.00 0.00 C ATOM 436 CG HIS A 32 -4.044 3.595 -6.330 1.00 0.00 C ATOM 437 ND1 HIS A 32 -3.858 4.961 -6.368 1.00 0.00 N ATOM 438 CD2 HIS A 32 -5.324 3.402 -5.934 1.00 0.00 C ATOM 439 CE1 HIS A 32 -4.977 5.566 -6.009 1.00 0.00 C ATOM 440 NE2 HIS A 32 -5.882 4.642 -5.741 1.00 0.00 N ATOM 0 H HIS A 32 -2.011 2.148 -4.460 1.00 0.00 H new ATOM 0 HA HIS A 32 -4.190 1.068 -5.825 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -2.001 3.036 -6.411 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -2.962 2.466 -7.761 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -5.815 2.450 -5.796 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -5.126 6.634 -5.946 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -6.840 4.820 -5.440 1.00 0.00 H new ATOM 448 N LEU A 33 -3.114 0.052 -8.097 1.00 0.00 N ATOM 449 CA LEU A 33 -2.675 -0.964 -9.048 1.00 0.00 C ATOM 450 C LEU A 33 -1.542 -0.436 -9.923 1.00 0.00 C ATOM 451 O LEU A 33 -0.736 -1.208 -10.444 1.00 0.00 O ATOM 452 CB LEU A 33 -3.846 -1.411 -9.924 1.00 0.00 C ATOM 453 CG LEU A 33 -4.761 -2.481 -9.326 1.00 0.00 C ATOM 454 CD1 LEU A 33 -5.954 -2.731 -10.235 1.00 0.00 C ATOM 455 CD2 LEU A 33 -3.989 -3.771 -9.089 1.00 0.00 C ATOM 0 H LEU A 33 -3.854 0.662 -8.444 1.00 0.00 H new ATOM 0 HA LEU A 33 -2.305 -1.820 -8.484 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -4.451 -0.536 -10.162 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -3.446 -1.788 -10.866 1.00 0.00 H new ATOM 0 HG LEU A 33 -5.131 -2.121 -8.366 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -6.594 -3.495 -9.794 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -6.521 -1.807 -10.354 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -5.604 -3.070 -11.210 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -4.656 -4.521 -8.663 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -3.590 -4.135 -10.036 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -3.168 -3.582 -8.398 1.00 0.00 H new ATOM 467 N ASP A 34 -1.487 0.882 -10.079 1.00 0.00 N ATOM 468 CA ASP A 34 -0.451 1.513 -10.889 1.00 0.00 C ATOM 469 C ASP A 34 0.640 2.109 -10.006 1.00 0.00 C ATOM 470 O ASP A 34 1.758 2.353 -10.462 1.00 0.00 O ATOM 471 CB ASP A 34 -1.059 2.601 -11.775 1.00 0.00 C ATOM 472 CG ASP A 34 -1.851 2.029 -12.934 1.00 0.00 C ATOM 473 OD1 ASP A 34 -1.224 1.578 -13.916 1.00 0.00 O ATOM 474 OD2 ASP A 34 -3.098 2.031 -12.861 1.00 0.00 O ATOM 0 H ASP A 34 -2.147 1.534 -9.656 1.00 0.00 H new ATOM 0 HA ASP A 34 -0.003 0.748 -11.523 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -1.709 3.235 -11.172 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -0.263 3.237 -12.162 1.00 0.00 H new ATOM 479 N CYS A 35 0.309 2.343 -8.741 1.00 0.00 N ATOM 480 CA CYS A 35 1.260 2.913 -7.794 1.00 0.00 C ATOM 481 C CYS A 35 1.909 1.819 -6.951 1.00 0.00 C ATOM 482 O CYS A 35 1.828 1.836 -5.722 1.00 0.00 O ATOM 483 CB CYS A 35 0.561 3.925 -6.884 1.00 0.00 C ATOM 484 SG CYS A 35 -0.493 5.117 -7.771 1.00 0.00 S ATOM 0 H CYS A 35 -0.611 2.147 -8.347 1.00 0.00 H new ATOM 0 HA CYS A 35 2.039 3.422 -8.361 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -0.049 3.386 -6.159 1.00 0.00 H new ATOM 0 HB3 CYS A 35 1.316 4.473 -6.320 1.00 0.00 H new ATOM 0 HG CYS A 35 -1.699 5.075 -7.286 1.00 0.00 H new ATOM 489 N LEU A 36 2.554 0.869 -7.620 1.00 0.00 N ATOM 490 CA LEU A 36 3.219 -0.233 -6.933 1.00 0.00 C ATOM 491 C LEU A 36 4.706 -0.267 -7.270 1.00 0.00 C ATOM 492 O LEU A 36 5.204 0.581 -8.010 1.00 0.00 O ATOM 493 CB LEU A 36 2.568 -1.564 -7.314 1.00 0.00 C ATOM 494 CG LEU A 36 1.254 -1.896 -6.605 1.00 0.00 C ATOM 495 CD1 LEU A 36 0.701 -3.223 -7.099 1.00 0.00 C ATOM 496 CD2 LEU A 36 1.456 -1.928 -5.097 1.00 0.00 C ATOM 0 H LEU A 36 2.631 0.840 -8.637 1.00 0.00 H new ATOM 0 HA LEU A 36 3.112 -0.077 -5.860 1.00 0.00 H new ATOM 0 HB2 LEU A 36 2.387 -1.563 -8.389 1.00 0.00 H new ATOM 0 HB3 LEU A 36 3.279 -2.365 -7.111 1.00 0.00 H new ATOM 0 HG LEU A 36 0.530 -1.115 -6.838 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -0.234 -3.442 -6.583 1.00 0.00 H new ATOM 0 HD12 LEU A 36 0.518 -3.164 -8.172 1.00 0.00 H new ATOM 0 HD13 LEU A 36 1.422 -4.015 -6.897 1.00 0.00 H new ATOM 0 HD21 LEU A 36 0.511 -2.166 -4.608 1.00 0.00 H new ATOM 0 HD22 LEU A 36 2.196 -2.688 -4.845 1.00 0.00 H new ATOM 0 HD23 LEU A 36 1.806 -0.954 -4.756 1.00 0.00 H new ATOM 508 N ASP A 37 5.409 -1.253 -6.723 1.00 0.00 N ATOM 509 CA ASP A 37 6.839 -1.399 -6.968 1.00 0.00 C ATOM 510 C ASP A 37 7.252 -2.867 -6.912 1.00 0.00 C ATOM 511 O ASP A 37 7.500 -3.427 -5.844 1.00 0.00 O ATOM 512 CB ASP A 37 7.639 -0.592 -5.944 1.00 0.00 C ATOM 513 CG ASP A 37 9.129 -0.854 -6.037 1.00 0.00 C ATOM 514 OD1 ASP A 37 9.593 -1.858 -5.455 1.00 0.00 O ATOM 515 OD2 ASP A 37 9.832 -0.057 -6.691 1.00 0.00 O ATOM 0 H ASP A 37 5.012 -1.963 -6.107 1.00 0.00 H new ATOM 0 HA ASP A 37 7.053 -1.017 -7.966 1.00 0.00 H new ATOM 0 HB2 ASP A 37 7.450 0.471 -6.095 1.00 0.00 H new ATOM 0 HB3 ASP A 37 7.292 -0.838 -4.940 1.00 0.00 H new ATOM 520 N PRO A 38 7.328 -3.505 -8.089 1.00 0.00 N ATOM 521 CA PRO A 38 7.035 -2.849 -9.367 1.00 0.00 C ATOM 522 C PRO A 38 5.553 -2.526 -9.526 1.00 0.00 C ATOM 523 O PRO A 38 4.706 -2.990 -8.762 1.00 0.00 O ATOM 524 CB PRO A 38 7.471 -3.884 -10.406 1.00 0.00 C ATOM 525 CG PRO A 38 7.368 -5.194 -9.703 1.00 0.00 C ATOM 526 CD PRO A 38 7.705 -4.918 -8.263 1.00 0.00 C ATOM 0 HA PRO A 38 7.546 -1.891 -9.460 1.00 0.00 H new ATOM 0 HB2 PRO A 38 6.829 -3.856 -11.286 1.00 0.00 H new ATOM 0 HB3 PRO A 38 8.489 -3.697 -10.748 1.00 0.00 H new ATOM 0 HG2 PRO A 38 6.365 -5.609 -9.796 1.00 0.00 H new ATOM 0 HG3 PRO A 38 8.056 -5.923 -10.132 1.00 0.00 H new ATOM 0 HD2 PRO A 38 7.148 -5.568 -7.588 1.00 0.00 H new ATOM 0 HD3 PRO A 38 8.764 -5.079 -8.060 1.00 0.00 H new ATOM 534 N PRO A 39 5.230 -1.711 -10.541 1.00 0.00 N ATOM 535 CA PRO A 39 3.849 -1.309 -10.825 1.00 0.00 C ATOM 536 C PRO A 39 3.006 -2.464 -11.355 1.00 0.00 C ATOM 537 O PRO A 39 3.532 -3.415 -11.936 1.00 0.00 O ATOM 538 CB PRO A 39 4.008 -0.228 -11.897 1.00 0.00 C ATOM 539 CG PRO A 39 5.305 -0.539 -12.560 1.00 0.00 C ATOM 540 CD PRO A 39 6.188 -1.121 -11.491 1.00 0.00 C ATOM 0 HA PRO A 39 3.332 -0.968 -9.929 1.00 0.00 H new ATOM 0 HB2 PRO A 39 3.183 -0.253 -12.609 1.00 0.00 H new ATOM 0 HB3 PRO A 39 4.018 0.769 -11.456 1.00 0.00 H new ATOM 0 HG2 PRO A 39 5.165 -1.246 -13.378 1.00 0.00 H new ATOM 0 HG3 PRO A 39 5.750 0.360 -12.987 1.00 0.00 H new ATOM 0 HD2 PRO A 39 6.867 -1.872 -11.895 1.00 0.00 H new ATOM 0 HD3 PRO A 39 6.804 -0.356 -11.018 1.00 0.00 H new ATOM 548 N LEU A 40 1.696 -2.376 -11.151 1.00 0.00 N ATOM 549 CA LEU A 40 0.780 -3.415 -11.609 1.00 0.00 C ATOM 550 C LEU A 40 -0.201 -2.861 -12.637 1.00 0.00 C ATOM 551 O LEU A 40 -0.167 -1.675 -12.967 1.00 0.00 O ATOM 552 CB LEU A 40 0.014 -4.005 -10.423 1.00 0.00 C ATOM 553 CG LEU A 40 0.527 -5.344 -9.893 1.00 0.00 C ATOM 554 CD1 LEU A 40 -0.305 -5.801 -8.704 1.00 0.00 C ATOM 555 CD2 LEU A 40 0.511 -6.395 -10.993 1.00 0.00 C ATOM 0 H LEU A 40 1.245 -1.597 -10.672 1.00 0.00 H new ATOM 0 HA LEU A 40 1.368 -4.201 -12.082 1.00 0.00 H new ATOM 0 HB2 LEU A 40 0.034 -3.282 -9.607 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -1.029 -4.128 -10.715 1.00 0.00 H new ATOM 0 HG LEU A 40 1.557 -5.211 -9.561 1.00 0.00 H new ATOM 0 HD11 LEU A 40 0.074 -6.756 -8.340 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -0.242 -5.058 -7.909 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -1.345 -5.917 -9.010 1.00 0.00 H new ATOM 0 HD21 LEU A 40 0.879 -7.341 -10.597 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -0.508 -6.526 -11.356 1.00 0.00 H new ATOM 0 HD23 LEU A 40 1.150 -6.072 -11.814 1.00 0.00 H new ATOM 567 N LYS A 41 -1.075 -3.726 -13.140 1.00 0.00 N ATOM 568 CA LYS A 41 -2.068 -3.324 -14.128 1.00 0.00 C ATOM 569 C LYS A 41 -3.416 -3.980 -13.844 1.00 0.00 C ATOM 570 O LYS A 41 -4.365 -3.317 -13.423 1.00 0.00 O ATOM 571 CB LYS A 41 -1.596 -3.694 -15.536 1.00 0.00 C ATOM 572 CG LYS A 41 -2.599 -3.351 -16.624 1.00 0.00 C ATOM 573 CD LYS A 41 -2.011 -3.558 -18.010 1.00 0.00 C ATOM 574 CE LYS A 41 -2.956 -4.347 -18.904 1.00 0.00 C ATOM 575 NZ LYS A 41 -2.475 -4.397 -20.312 1.00 0.00 N ATOM 0 H LYS A 41 -1.115 -4.711 -12.879 1.00 0.00 H new ATOM 0 HA LYS A 41 -2.189 -2.243 -14.064 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -0.658 -3.179 -15.743 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -1.387 -4.763 -15.571 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -3.488 -3.971 -16.509 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -2.917 -2.314 -16.514 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -1.801 -2.590 -18.465 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -1.061 -4.085 -17.928 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -3.058 -5.362 -18.519 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -3.947 -3.894 -18.875 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -3.146 -4.943 -20.889 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -2.402 -3.430 -20.688 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -1.541 -4.852 -20.344 1.00 0.00 H new ATOM 589 N THR A 42 -3.493 -5.287 -14.074 1.00 0.00 N ATOM 590 CA THR A 42 -4.723 -6.033 -13.843 1.00 0.00 C ATOM 591 C THR A 42 -4.738 -6.650 -12.449 1.00 0.00 C ATOM 592 O THR A 42 -3.865 -6.370 -11.627 1.00 0.00 O ATOM 593 CB THR A 42 -4.910 -7.148 -14.888 1.00 0.00 C ATOM 594 OG1 THR A 42 -3.988 -8.215 -14.635 1.00 0.00 O ATOM 595 CG2 THR A 42 -4.699 -6.612 -16.296 1.00 0.00 C ATOM 0 H THR A 42 -2.717 -5.851 -14.420 1.00 0.00 H new ATOM 0 HA THR A 42 -5.544 -5.322 -13.932 1.00 0.00 H new ATOM 0 HB THR A 42 -5.931 -7.523 -14.809 1.00 0.00 H new ATOM 0 HG1 THR A 42 -4.114 -8.921 -15.303 1.00 0.00 H new ATOM 0 HG21 THR A 42 -4.836 -7.418 -17.017 1.00 0.00 H new ATOM 0 HG22 THR A 42 -5.421 -5.820 -16.496 1.00 0.00 H new ATOM 0 HG23 THR A 42 -3.689 -6.213 -16.386 1.00 0.00 H new ATOM 603 N ILE A 43 -5.733 -7.491 -12.190 1.00 0.00 N ATOM 604 CA ILE A 43 -5.859 -8.149 -10.895 1.00 0.00 C ATOM 605 C ILE A 43 -4.788 -9.219 -10.716 1.00 0.00 C ATOM 606 O ILE A 43 -4.766 -10.234 -11.414 1.00 0.00 O ATOM 607 CB ILE A 43 -7.247 -8.795 -10.725 1.00 0.00 C ATOM 608 CG1 ILE A 43 -8.347 -7.744 -10.893 1.00 0.00 C ATOM 609 CG2 ILE A 43 -7.354 -9.468 -9.365 1.00 0.00 C ATOM 610 CD1 ILE A 43 -8.882 -7.650 -12.305 1.00 0.00 C ATOM 0 H ILE A 43 -6.464 -7.733 -12.859 1.00 0.00 H new ATOM 0 HA ILE A 43 -5.730 -7.378 -10.135 1.00 0.00 H new ATOM 0 HB ILE A 43 -7.375 -9.554 -11.496 1.00 0.00 H new ATOM 0 HG12 ILE A 43 -9.169 -7.979 -10.217 1.00 0.00 H new ATOM 0 HG13 ILE A 43 -7.957 -6.771 -10.595 1.00 0.00 H new ATOM 0 HG21 ILE A 43 -8.340 -9.920 -9.259 1.00 0.00 H new ATOM 0 HG22 ILE A 43 -6.590 -10.241 -9.280 1.00 0.00 H new ATOM 0 HG23 ILE A 43 -7.209 -8.726 -8.580 1.00 0.00 H new ATOM 0 HD11 ILE A 43 -9.658 -6.886 -12.350 1.00 0.00 H new ATOM 0 HD12 ILE A 43 -8.072 -7.385 -12.984 1.00 0.00 H new ATOM 0 HD13 ILE A 43 -9.302 -8.612 -12.600 1.00 0.00 H new ATOM 622 N PRO A 44 -3.878 -8.991 -9.757 1.00 0.00 N ATOM 623 CA PRO A 44 -2.788 -9.926 -9.462 1.00 0.00 C ATOM 624 C PRO A 44 -3.288 -11.214 -8.818 1.00 0.00 C ATOM 625 O PRO A 44 -3.299 -11.345 -7.594 1.00 0.00 O ATOM 626 CB PRO A 44 -1.907 -9.145 -8.483 1.00 0.00 C ATOM 627 CG PRO A 44 -2.830 -8.169 -7.839 1.00 0.00 C ATOM 628 CD PRO A 44 -3.844 -7.804 -8.888 1.00 0.00 C ATOM 0 HA PRO A 44 -2.267 -10.244 -10.365 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -1.452 -9.806 -7.745 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -1.093 -8.638 -9.001 1.00 0.00 H new ATOM 0 HG2 PRO A 44 -3.313 -8.606 -6.965 1.00 0.00 H new ATOM 0 HG3 PRO A 44 -2.288 -7.287 -7.496 1.00 0.00 H new ATOM 0 HD2 PRO A 44 -4.820 -7.599 -8.449 1.00 0.00 H new ATOM 0 HD3 PRO A 44 -3.549 -6.911 -9.439 1.00 0.00 H new ATOM 636 N LYS A 45 -3.700 -12.165 -9.649 1.00 0.00 N ATOM 637 CA LYS A 45 -4.200 -13.445 -9.162 1.00 0.00 C ATOM 638 C LYS A 45 -3.212 -14.079 -8.188 1.00 0.00 C ATOM 639 O LYS A 45 -2.049 -13.684 -8.123 1.00 0.00 O ATOM 640 CB LYS A 45 -4.457 -14.395 -10.333 1.00 0.00 C ATOM 641 CG LYS A 45 -5.848 -15.005 -10.327 1.00 0.00 C ATOM 642 CD LYS A 45 -5.987 -16.089 -11.383 1.00 0.00 C ATOM 643 CE LYS A 45 -6.559 -15.534 -12.679 1.00 0.00 C ATOM 644 NZ LYS A 45 -5.490 -15.228 -13.670 1.00 0.00 N ATOM 0 H LYS A 45 -3.697 -12.073 -10.665 1.00 0.00 H new ATOM 0 HA LYS A 45 -5.138 -13.264 -8.636 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -4.311 -13.854 -11.268 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -3.718 -15.196 -10.309 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -6.058 -15.425 -9.343 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -6.589 -14.225 -10.505 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -5.012 -16.537 -11.577 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -6.634 -16.882 -11.009 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -7.255 -16.255 -13.107 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -7.128 -14.629 -12.467 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -5.920 -14.852 -14.539 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -4.839 -14.521 -13.272 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -4.963 -16.097 -13.892 1.00 0.00 H new ATOM 658 N GLY A 46 -3.683 -15.066 -7.432 1.00 0.00 N ATOM 659 CA GLY A 46 -2.828 -15.740 -6.472 1.00 0.00 C ATOM 660 C GLY A 46 -2.511 -14.873 -5.270 1.00 0.00 C ATOM 661 O GLY A 46 -2.659 -13.652 -5.320 1.00 0.00 O ATOM 0 H GLY A 46 -4.642 -15.411 -7.467 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -3.314 -16.656 -6.137 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -1.899 -16.033 -6.960 1.00 0.00 H new ATOM 665 N MET A 47 -2.075 -15.505 -4.185 1.00 0.00 N ATOM 666 CA MET A 47 -1.737 -14.783 -2.964 1.00 0.00 C ATOM 667 C MET A 47 -0.763 -13.646 -3.257 1.00 0.00 C ATOM 668 O MET A 47 0.430 -13.874 -3.455 1.00 0.00 O ATOM 669 CB MET A 47 -1.130 -15.737 -1.933 1.00 0.00 C ATOM 670 CG MET A 47 -0.567 -15.031 -0.711 1.00 0.00 C ATOM 671 SD MET A 47 -0.610 -16.063 0.768 1.00 0.00 S ATOM 672 CE MET A 47 0.520 -15.173 1.835 1.00 0.00 C ATOM 0 H MET A 47 -1.948 -16.515 -4.127 1.00 0.00 H new ATOM 0 HA MET A 47 -2.654 -14.357 -2.558 1.00 0.00 H new ATOM 0 HB2 MET A 47 -1.893 -16.447 -1.613 1.00 0.00 H new ATOM 0 HB3 MET A 47 -0.336 -16.314 -2.407 1.00 0.00 H new ATOM 0 HG2 MET A 47 0.462 -14.732 -0.911 1.00 0.00 H new ATOM 0 HG3 MET A 47 -1.135 -14.119 -0.529 1.00 0.00 H new ATOM 0 HE1 MET A 47 0.272 -15.375 2.877 1.00 0.00 H new ATOM 0 HE2 MET A 47 1.541 -15.498 1.636 1.00 0.00 H new ATOM 0 HE3 MET A 47 0.436 -14.103 1.643 1.00 0.00 H new ATOM 682 N TRP A 48 -1.280 -12.423 -3.283 1.00 0.00 N ATOM 683 CA TRP A 48 -0.455 -11.251 -3.553 1.00 0.00 C ATOM 684 C TRP A 48 0.019 -10.608 -2.254 1.00 0.00 C ATOM 685 O TRP A 48 -0.683 -10.641 -1.243 1.00 0.00 O ATOM 686 CB TRP A 48 -1.236 -10.232 -4.384 1.00 0.00 C ATOM 687 CG TRP A 48 -0.427 -9.028 -4.762 1.00 0.00 C ATOM 688 CD1 TRP A 48 0.416 -8.909 -5.830 1.00 0.00 C ATOM 689 CD2 TRP A 48 -0.383 -7.774 -4.073 1.00 0.00 C ATOM 690 NE1 TRP A 48 0.981 -7.657 -5.846 1.00 0.00 N ATOM 691 CE2 TRP A 48 0.506 -6.941 -4.779 1.00 0.00 C ATOM 692 CE3 TRP A 48 -1.010 -7.273 -2.929 1.00 0.00 C ATOM 693 CZ2 TRP A 48 0.783 -5.637 -4.377 1.00 0.00 C ATOM 694 CZ3 TRP A 48 -0.734 -5.979 -2.530 1.00 0.00 C ATOM 695 CH2 TRP A 48 0.155 -5.173 -3.253 1.00 0.00 C ATOM 0 H TRP A 48 -2.266 -12.217 -3.121 1.00 0.00 H new ATOM 0 HA TRP A 48 0.419 -11.576 -4.117 1.00 0.00 H new ATOM 0 HB2 TRP A 48 -1.600 -10.716 -5.291 1.00 0.00 H new ATOM 0 HB3 TRP A 48 -2.112 -9.910 -3.821 1.00 0.00 H new ATOM 0 HD1 TRP A 48 0.610 -9.685 -6.555 1.00 0.00 H new ATOM 0 HE1 TRP A 48 1.646 -7.316 -6.540 1.00 0.00 H new ATOM 0 HE3 TRP A 48 -1.698 -7.886 -2.366 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 1.469 -5.014 -4.932 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 -1.212 -5.583 -1.646 1.00 0.00 H new ATOM 0 HH2 TRP A 48 0.349 -4.165 -2.917 1.00 0.00 H new ATOM 706 N ILE A 49 1.213 -10.026 -2.288 1.00 0.00 N ATOM 707 CA ILE A 49 1.779 -9.375 -1.113 1.00 0.00 C ATOM 708 C ILE A 49 2.497 -8.084 -1.491 1.00 0.00 C ATOM 709 O ILE A 49 3.358 -8.075 -2.372 1.00 0.00 O ATOM 710 CB ILE A 49 2.765 -10.301 -0.377 1.00 0.00 C ATOM 711 CG1 ILE A 49 2.114 -11.658 -0.099 1.00 0.00 C ATOM 712 CG2 ILE A 49 3.231 -9.655 0.920 1.00 0.00 C ATOM 713 CD1 ILE A 49 3.066 -12.674 0.492 1.00 0.00 C ATOM 0 H ILE A 49 1.807 -9.992 -3.116 1.00 0.00 H new ATOM 0 HA ILE A 49 0.946 -9.143 -0.449 1.00 0.00 H new ATOM 0 HB ILE A 49 3.635 -10.460 -1.014 1.00 0.00 H new ATOM 0 HG12 ILE A 49 1.276 -11.517 0.584 1.00 0.00 H new ATOM 0 HG13 ILE A 49 1.705 -12.053 -1.029 1.00 0.00 H new ATOM 0 HG21 ILE A 49 3.927 -10.322 1.429 1.00 0.00 H new ATOM 0 HG22 ILE A 49 3.729 -8.711 0.698 1.00 0.00 H new ATOM 0 HG23 ILE A 49 2.371 -9.469 1.563 1.00 0.00 H new ATOM 0 HD11 ILE A 49 2.537 -13.612 0.663 1.00 0.00 H new ATOM 0 HD12 ILE A 49 3.892 -12.844 -0.199 1.00 0.00 H new ATOM 0 HD13 ILE A 49 3.456 -12.300 1.438 1.00 0.00 H new ATOM 725 N CYS A 50 2.139 -6.995 -0.819 1.00 0.00 N ATOM 726 CA CYS A 50 2.749 -5.698 -1.083 1.00 0.00 C ATOM 727 C CYS A 50 4.271 -5.788 -1.014 1.00 0.00 C ATOM 728 O CYS A 50 4.836 -6.644 -0.333 1.00 0.00 O ATOM 729 CB CYS A 50 2.243 -4.659 -0.080 1.00 0.00 C ATOM 730 SG CYS A 50 2.912 -4.862 1.602 1.00 0.00 S ATOM 0 H CYS A 50 1.429 -6.985 -0.087 1.00 0.00 H new ATOM 0 HA CYS A 50 2.466 -5.390 -2.090 1.00 0.00 H new ATOM 0 HB2 CYS A 50 2.499 -3.664 -0.444 1.00 0.00 H new ATOM 0 HB3 CYS A 50 1.155 -4.712 -0.036 1.00 0.00 H new ATOM 0 HG CYS A 50 1.964 -4.674 2.472 1.00 0.00 H new ATOM 735 N PRO A 51 4.951 -4.885 -1.735 1.00 0.00 N ATOM 736 CA PRO A 51 6.415 -4.841 -1.772 1.00 0.00 C ATOM 737 C PRO A 51 7.015 -4.380 -0.448 1.00 0.00 C ATOM 738 O PRO A 51 8.222 -4.485 -0.232 1.00 0.00 O ATOM 739 CB PRO A 51 6.712 -3.823 -2.877 1.00 0.00 C ATOM 740 CG PRO A 51 5.505 -2.951 -2.922 1.00 0.00 C ATOM 741 CD PRO A 51 4.341 -3.836 -2.570 1.00 0.00 C ATOM 0 HA PRO A 51 6.848 -5.825 -1.953 1.00 0.00 H new ATOM 0 HB2 PRO A 51 7.609 -3.246 -2.653 1.00 0.00 H new ATOM 0 HB3 PRO A 51 6.881 -4.316 -3.835 1.00 0.00 H new ATOM 0 HG2 PRO A 51 5.594 -2.125 -2.217 1.00 0.00 H new ATOM 0 HG3 PRO A 51 5.377 -2.513 -3.912 1.00 0.00 H new ATOM 0 HD2 PRO A 51 3.570 -3.289 -2.028 1.00 0.00 H new ATOM 0 HD3 PRO A 51 3.870 -4.254 -3.460 1.00 0.00 H new ATOM 749 N ARG A 52 6.164 -3.869 0.436 1.00 0.00 N ATOM 750 CA ARG A 52 6.610 -3.391 1.739 1.00 0.00 C ATOM 751 C ARG A 52 6.823 -4.555 2.701 1.00 0.00 C ATOM 752 O ARG A 52 7.594 -4.453 3.656 1.00 0.00 O ATOM 753 CB ARG A 52 5.591 -2.411 2.323 1.00 0.00 C ATOM 754 CG ARG A 52 6.177 -1.050 2.658 1.00 0.00 C ATOM 755 CD ARG A 52 6.407 -0.895 4.153 1.00 0.00 C ATOM 756 NE ARG A 52 6.951 0.418 4.491 1.00 0.00 N ATOM 757 CZ ARG A 52 7.187 0.818 5.735 1.00 0.00 C ATOM 758 NH1 ARG A 52 6.929 0.011 6.755 1.00 0.00 N ATOM 759 NH2 ARG A 52 7.683 2.028 5.962 1.00 0.00 N ATOM 0 H ARG A 52 5.161 -3.775 0.273 1.00 0.00 H new ATOM 0 HA ARG A 52 7.561 -2.876 1.603 1.00 0.00 H new ATOM 0 HB2 ARG A 52 4.776 -2.281 1.611 1.00 0.00 H new ATOM 0 HB3 ARG A 52 5.160 -2.844 3.226 1.00 0.00 H new ATOM 0 HG2 ARG A 52 7.120 -0.918 2.128 1.00 0.00 H new ATOM 0 HG3 ARG A 52 5.504 -0.267 2.309 1.00 0.00 H new ATOM 0 HD2 ARG A 52 5.466 -1.044 4.682 1.00 0.00 H new ATOM 0 HD3 ARG A 52 7.092 -1.670 4.497 1.00 0.00 H new ATOM 0 HE ARG A 52 7.161 1.063 3.729 1.00 0.00 H new ATOM 0 HH11 ARG A 52 6.548 -0.920 6.585 1.00 0.00 H new ATOM 0 HH12 ARG A 52 7.111 0.321 7.709 1.00 0.00 H new ATOM 0 HH21 ARG A 52 7.883 2.652 5.180 1.00 0.00 H new ATOM 0 HH22 ARG A 52 7.864 2.334 6.918 1.00 0.00 H new ATOM 773 N CYS A 53 6.133 -5.662 2.444 1.00 0.00 N ATOM 774 CA CYS A 53 6.245 -6.846 3.288 1.00 0.00 C ATOM 775 C CYS A 53 7.429 -7.709 2.861 1.00 0.00 C ATOM 776 O CYS A 53 8.285 -8.052 3.675 1.00 0.00 O ATOM 777 CB CYS A 53 4.954 -7.665 3.225 1.00 0.00 C ATOM 778 SG CYS A 53 3.645 -7.077 4.347 1.00 0.00 S ATOM 0 H CYS A 53 5.491 -5.764 1.658 1.00 0.00 H new ATOM 0 HA CYS A 53 6.410 -6.517 4.314 1.00 0.00 H new ATOM 0 HB2 CYS A 53 4.576 -7.649 2.203 1.00 0.00 H new ATOM 0 HB3 CYS A 53 5.183 -8.704 3.464 1.00 0.00 H new ATOM 0 HG CYS A 53 2.986 -6.112 3.777 1.00 0.00 H new ATOM 783 N GLN A 54 7.470 -8.054 1.578 1.00 0.00 N ATOM 784 CA GLN A 54 8.548 -8.877 1.043 1.00 0.00 C ATOM 785 C GLN A 54 9.910 -8.294 1.409 1.00 0.00 C ATOM 786 O GLN A 54 10.886 -9.027 1.569 1.00 0.00 O ATOM 787 CB GLN A 54 8.423 -8.995 -0.477 1.00 0.00 C ATOM 788 CG GLN A 54 7.246 -9.847 -0.926 1.00 0.00 C ATOM 789 CD GLN A 54 7.635 -11.290 -1.180 1.00 0.00 C ATOM 790 OE1 GLN A 54 8.144 -11.973 -0.291 1.00 0.00 O ATOM 791 NE2 GLN A 54 7.395 -11.762 -2.398 1.00 0.00 N ATOM 0 H GLN A 54 6.770 -7.777 0.890 1.00 0.00 H new ATOM 0 HA GLN A 54 8.466 -9.870 1.485 1.00 0.00 H new ATOM 0 HB2 GLN A 54 8.322 -7.997 -0.904 1.00 0.00 H new ATOM 0 HB3 GLN A 54 9.343 -9.421 -0.877 1.00 0.00 H new ATOM 0 HG2 GLN A 54 6.466 -9.813 -0.165 1.00 0.00 H new ATOM 0 HG3 GLN A 54 6.822 -9.423 -1.836 1.00 0.00 H new ATOM 0 HE21 GLN A 54 6.971 -11.160 -3.104 1.00 0.00 H new ATOM 0 HE22 GLN A 54 7.634 -12.727 -2.627 1.00 0.00 H new