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 150:sc= 0.929 USER MOD Set 1.2: A 15 CYS SG : rot -57:sc= 0.9 USER MOD Set 1.3: A 32 HIS : no HD1:sc= -1.6 K(o=0.34,f=-0.31) USER MOD Set 1.4: A 35 CYS SG : rot 124:sc= 0.112 USER MOD Set 2.1: A 24 CYS SG : rot 142:sc= 2.23 USER MOD Set 2.2: A 26 THR OG1 : rot 73:sc= 1.23 USER MOD Set 2.3: A 27 CYS SG : rot -51:sc= 1.07 USER MOD Set 2.4: A 50 CYS SG : rot -136:sc= 1.25 USER MOD Set 2.5: A 53 CYS SG : rot 85:sc= 0.329 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 K(o=0,f=-0.7) 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 180:sc= -0.311 USER MOD Single : A 41 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0031) 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 180:sc= 0 (180deg=0) USER MOD Single : A 54 GLN : amide:sc= 0 X(o=0,f=-0.083) USER MOD ----------------------------------------------------------------- ATOM 83 N GLU A 9 -6.405 0.837 6.019 1.00 0.00 N ATOM 84 CA GLU A 9 -6.618 2.157 5.438 1.00 0.00 C ATOM 85 C GLU A 9 -7.617 2.089 4.286 1.00 0.00 C ATOM 86 O GLU A 9 -8.196 1.037 4.013 1.00 0.00 O ATOM 87 CB GLU A 9 -5.293 2.741 4.944 1.00 0.00 C ATOM 88 CG GLU A 9 -4.150 2.579 5.932 1.00 0.00 C ATOM 89 CD GLU A 9 -2.907 3.341 5.517 1.00 0.00 C ATOM 90 OE1 GLU A 9 -2.392 3.079 4.410 1.00 0.00 O ATOM 91 OE2 GLU A 9 -2.450 4.200 6.299 1.00 0.00 O ATOM 0 HA GLU A 9 -7.026 2.806 6.213 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -5.021 2.259 4.005 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -5.430 3.801 4.731 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -4.472 2.925 6.914 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -3.907 1.521 6.030 1.00 0.00 H new ATOM 98 N ASP A 10 -7.815 3.219 3.615 1.00 0.00 N ATOM 99 CA ASP A 10 -8.743 3.289 2.493 1.00 0.00 C ATOM 100 C ASP A 10 -8.283 4.323 1.471 1.00 0.00 C ATOM 101 O ASP A 10 -9.091 4.881 0.728 1.00 0.00 O ATOM 102 CB ASP A 10 -10.149 3.633 2.987 1.00 0.00 C ATOM 103 CG ASP A 10 -10.506 2.906 4.269 1.00 0.00 C ATOM 104 OD1 ASP A 10 -10.195 3.435 5.356 1.00 0.00 O ATOM 105 OD2 ASP A 10 -11.096 1.808 4.184 1.00 0.00 O ATOM 0 H ASP A 10 -7.345 4.099 3.829 1.00 0.00 H new ATOM 0 HA ASP A 10 -8.765 2.312 2.010 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -10.221 4.708 3.150 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -10.875 3.379 2.214 1.00 0.00 H new ATOM 110 N PHE A 11 -6.978 4.576 1.439 1.00 0.00 N ATOM 111 CA PHE A 11 -6.410 5.545 0.509 1.00 0.00 C ATOM 112 C PHE A 11 -5.014 5.119 0.065 1.00 0.00 C ATOM 113 O PHE A 11 -4.232 4.590 0.857 1.00 0.00 O ATOM 114 CB PHE A 11 -6.351 6.931 1.156 1.00 0.00 C ATOM 115 CG PHE A 11 -7.631 7.332 1.832 1.00 0.00 C ATOM 116 CD1 PHE A 11 -8.643 7.951 1.116 1.00 0.00 C ATOM 117 CD2 PHE A 11 -7.823 7.089 3.182 1.00 0.00 C ATOM 118 CE1 PHE A 11 -9.823 8.322 1.734 1.00 0.00 C ATOM 119 CE2 PHE A 11 -9.001 7.457 3.806 1.00 0.00 C ATOM 120 CZ PHE A 11 -10.001 8.075 3.081 1.00 0.00 C ATOM 0 H PHE A 11 -6.295 4.123 2.046 1.00 0.00 H new ATOM 0 HA PHE A 11 -7.054 5.589 -0.369 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -5.543 6.948 1.887 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -6.106 7.669 0.393 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -8.508 8.146 0.062 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -7.044 6.607 3.754 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -10.604 8.804 1.164 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -9.139 7.261 4.859 1.00 0.00 H new ATOM 0 HZ PHE A 11 -10.921 8.365 3.567 1.00 0.00 H new ATOM 130 N CYS A 12 -4.707 5.352 -1.206 1.00 0.00 N ATOM 131 CA CYS A 12 -3.406 4.993 -1.758 1.00 0.00 C ATOM 132 C CYS A 12 -2.277 5.554 -0.899 1.00 0.00 C ATOM 133 O CYS A 12 -2.330 6.702 -0.458 1.00 0.00 O ATOM 134 CB CYS A 12 -3.276 5.510 -3.192 1.00 0.00 C ATOM 135 SG CYS A 12 -1.771 4.949 -4.051 1.00 0.00 S ATOM 0 H CYS A 12 -5.342 5.788 -1.874 1.00 0.00 H new ATOM 0 HA CYS A 12 -3.329 3.906 -1.763 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -4.148 5.190 -3.763 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -3.288 6.600 -3.176 1.00 0.00 H new ATOM 0 HG CYS A 12 -2.006 4.863 -5.327 1.00 0.00 H new ATOM 140 N SER A 13 -1.255 4.737 -0.666 1.00 0.00 N ATOM 141 CA SER A 13 -0.114 5.150 0.143 1.00 0.00 C ATOM 142 C SER A 13 1.013 5.679 -0.739 1.00 0.00 C ATOM 143 O SER A 13 2.190 5.433 -0.475 1.00 0.00 O ATOM 144 CB SER A 13 0.390 3.978 0.987 1.00 0.00 C ATOM 145 OG SER A 13 0.682 4.392 2.311 1.00 0.00 O ATOM 0 H SER A 13 -1.194 3.785 -1.026 1.00 0.00 H new ATOM 0 HA SER A 13 -0.440 5.952 0.806 1.00 0.00 H new ATOM 0 HB2 SER A 13 -0.362 3.190 1.007 1.00 0.00 H new ATOM 0 HB3 SER A 13 1.284 3.554 0.530 1.00 0.00 H new ATOM 0 HG SER A 13 1.001 3.625 2.831 1.00 0.00 H new ATOM 151 N VAL A 14 0.644 6.407 -1.788 1.00 0.00 N ATOM 152 CA VAL A 14 1.623 6.972 -2.708 1.00 0.00 C ATOM 153 C VAL A 14 1.116 8.275 -3.318 1.00 0.00 C ATOM 154 O VAL A 14 1.845 9.265 -3.388 1.00 0.00 O ATOM 155 CB VAL A 14 1.963 5.986 -3.842 1.00 0.00 C ATOM 156 CG1 VAL A 14 2.961 6.605 -4.808 1.00 0.00 C ATOM 157 CG2 VAL A 14 2.500 4.683 -3.270 1.00 0.00 C ATOM 0 H VAL A 14 -0.326 6.619 -2.022 1.00 0.00 H new ATOM 0 HA VAL A 14 2.524 7.171 -2.128 1.00 0.00 H new ATOM 0 HB VAL A 14 1.050 5.766 -4.394 1.00 0.00 H new ATOM 0 HG11 VAL A 14 3.189 5.893 -5.602 1.00 0.00 H new ATOM 0 HG12 VAL A 14 2.534 7.509 -5.243 1.00 0.00 H new ATOM 0 HG13 VAL A 14 3.877 6.857 -4.273 1.00 0.00 H new ATOM 0 HG21 VAL A 14 2.735 3.998 -4.084 1.00 0.00 H new ATOM 0 HG22 VAL A 14 3.402 4.884 -2.693 1.00 0.00 H new ATOM 0 HG23 VAL A 14 1.748 4.232 -2.623 1.00 0.00 H new ATOM 167 N CYS A 15 -0.138 8.267 -3.757 1.00 0.00 N ATOM 168 CA CYS A 15 -0.744 9.448 -4.361 1.00 0.00 C ATOM 169 C CYS A 15 -1.909 9.954 -3.515 1.00 0.00 C ATOM 170 O CYS A 15 -2.267 11.130 -3.573 1.00 0.00 O ATOM 171 CB CYS A 15 -1.228 9.130 -5.777 1.00 0.00 C ATOM 172 SG CYS A 15 -2.618 7.955 -5.842 1.00 0.00 S ATOM 0 H CYS A 15 -0.754 7.456 -3.706 1.00 0.00 H new ATOM 0 HA CYS A 15 0.013 10.230 -4.410 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.528 10.058 -6.264 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.395 8.723 -6.351 1.00 0.00 H new ATOM 0 HG CYS A 15 -2.279 6.849 -5.249 1.00 0.00 H new ATOM 177 N ARG A 16 -2.496 9.057 -2.729 1.00 0.00 N ATOM 178 CA ARG A 16 -3.621 9.412 -1.872 1.00 0.00 C ATOM 179 C ARG A 16 -4.820 9.855 -2.705 1.00 0.00 C ATOM 180 O ARG A 16 -5.022 11.047 -2.938 1.00 0.00 O ATOM 181 CB ARG A 16 -3.220 10.526 -0.903 1.00 0.00 C ATOM 182 CG ARG A 16 -1.889 10.281 -0.211 1.00 0.00 C ATOM 183 CD ARG A 16 -2.031 10.327 1.302 1.00 0.00 C ATOM 184 NE ARG A 16 -0.848 10.890 1.947 1.00 0.00 N ATOM 185 CZ ARG A 16 -0.780 11.168 3.244 1.00 0.00 C ATOM 186 NH1 ARG A 16 -1.821 10.935 4.031 1.00 0.00 N ATOM 187 NH2 ARG A 16 0.332 11.680 3.756 1.00 0.00 N ATOM 0 H ARG A 16 -2.211 8.079 -2.668 1.00 0.00 H new ATOM 0 HA ARG A 16 -3.904 8.528 -1.301 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -3.169 11.469 -1.448 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -3.998 10.636 -0.147 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -1.495 9.310 -0.511 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -1.167 11.031 -0.533 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -2.905 10.922 1.566 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -2.205 9.320 1.680 1.00 0.00 H new ATOM 0 HE ARG A 16 -0.029 11.080 1.370 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -2.677 10.541 3.641 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -1.766 11.150 5.027 1.00 0.00 H new ATOM 0 HH21 ARG A 16 1.135 11.860 3.153 1.00 0.00 H new ATOM 0 HH22 ARG A 16 0.384 11.893 4.752 1.00 0.00 H new ATOM 201 N LYS A 17 -5.613 8.887 -3.152 1.00 0.00 N ATOM 202 CA LYS A 17 -6.794 9.176 -3.958 1.00 0.00 C ATOM 203 C LYS A 17 -7.944 8.243 -3.592 1.00 0.00 C ATOM 204 O LYS A 17 -7.726 7.142 -3.087 1.00 0.00 O ATOM 205 CB LYS A 17 -6.466 9.039 -5.447 1.00 0.00 C ATOM 206 CG LYS A 17 -6.475 10.361 -6.195 1.00 0.00 C ATOM 207 CD LYS A 17 -7.832 10.638 -6.821 1.00 0.00 C ATOM 208 CE LYS A 17 -7.721 11.616 -7.981 1.00 0.00 C ATOM 209 NZ LYS A 17 -8.104 12.998 -7.579 1.00 0.00 N ATOM 0 H LYS A 17 -5.459 7.895 -2.970 1.00 0.00 H new ATOM 0 HA LYS A 17 -7.102 10.201 -3.753 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -5.484 8.577 -5.553 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -7.187 8.365 -5.909 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -6.217 11.169 -5.511 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -5.711 10.346 -6.972 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -8.270 9.703 -7.172 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -8.507 11.042 -6.066 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -6.698 11.618 -8.358 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -8.362 11.285 -8.798 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -8.015 13.635 -8.397 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -9.088 13.002 -7.243 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -7.476 13.324 -6.817 1.00 0.00 H new ATOM 223 N SER A 18 -9.168 8.691 -3.852 1.00 0.00 N ATOM 224 CA SER A 18 -10.353 7.896 -3.548 1.00 0.00 C ATOM 225 C SER A 18 -10.682 6.949 -4.698 1.00 0.00 C ATOM 226 O SER A 18 -10.481 7.280 -5.866 1.00 0.00 O ATOM 227 CB SER A 18 -11.547 8.810 -3.268 1.00 0.00 C ATOM 228 OG SER A 18 -12.737 8.279 -3.824 1.00 0.00 O ATOM 0 H SER A 18 -9.365 9.599 -4.272 1.00 0.00 H new ATOM 0 HA SER A 18 -10.143 7.301 -2.659 1.00 0.00 H new ATOM 0 HB2 SER A 18 -11.669 8.935 -2.192 1.00 0.00 H new ATOM 0 HB3 SER A 18 -11.357 9.799 -3.684 1.00 0.00 H new ATOM 0 HG SER A 18 -13.486 8.881 -3.630 1.00 0.00 H new ATOM 234 N GLY A 19 -11.189 5.768 -4.358 1.00 0.00 N ATOM 235 CA GLY A 19 -11.538 4.790 -5.372 1.00 0.00 C ATOM 236 C GLY A 19 -11.197 3.374 -4.953 1.00 0.00 C ATOM 237 O GLY A 19 -11.076 3.085 -3.763 1.00 0.00 O ATOM 0 H GLY A 19 -11.364 5.471 -3.398 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -12.605 4.856 -5.584 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -11.014 5.028 -6.298 1.00 0.00 H new ATOM 241 N GLN A 20 -11.044 2.489 -5.933 1.00 0.00 N ATOM 242 CA GLN A 20 -10.718 1.095 -5.658 1.00 0.00 C ATOM 243 C GLN A 20 -9.235 0.935 -5.339 1.00 0.00 C ATOM 244 O GLN A 20 -8.374 1.395 -6.090 1.00 0.00 O ATOM 245 CB GLN A 20 -11.091 0.217 -6.854 1.00 0.00 C ATOM 246 CG GLN A 20 -12.275 -0.700 -6.589 1.00 0.00 C ATOM 247 CD GLN A 20 -12.645 -1.539 -7.797 1.00 0.00 C ATOM 248 OE1 GLN A 20 -11.817 -1.782 -8.675 1.00 0.00 O ATOM 249 NE2 GLN A 20 -13.894 -1.986 -7.847 1.00 0.00 N ATOM 0 H GLN A 20 -11.141 2.713 -6.924 1.00 0.00 H new ATOM 0 HA GLN A 20 -11.294 0.778 -4.789 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -11.321 0.857 -7.706 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -10.228 -0.388 -7.133 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -12.040 -1.358 -5.752 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -13.135 -0.100 -6.291 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -14.547 -1.760 -7.097 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -14.201 -2.555 -8.636 1.00 0.00 H new ATOM 258 N LEU A 21 -8.943 0.281 -4.220 1.00 0.00 N ATOM 259 CA LEU A 21 -7.564 0.061 -3.800 1.00 0.00 C ATOM 260 C LEU A 21 -7.325 -1.407 -3.463 1.00 0.00 C ATOM 261 O LEU A 21 -8.251 -2.128 -3.089 1.00 0.00 O ATOM 262 CB LEU A 21 -7.233 0.934 -2.588 1.00 0.00 C ATOM 263 CG LEU A 21 -6.478 2.231 -2.881 1.00 0.00 C ATOM 264 CD1 LEU A 21 -6.871 3.313 -1.887 1.00 0.00 C ATOM 265 CD2 LEU A 21 -4.975 1.993 -2.847 1.00 0.00 C ATOM 0 H LEU A 21 -9.643 -0.106 -3.587 1.00 0.00 H new ATOM 0 HA LEU A 21 -6.910 0.336 -4.628 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -8.165 1.186 -2.082 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -6.641 0.342 -1.890 1.00 0.00 H new ATOM 0 HG LEU A 21 -6.749 2.569 -3.881 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -6.324 4.229 -2.111 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -7.942 3.503 -1.960 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -6.629 2.984 -0.876 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -4.454 2.927 -3.058 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -4.686 1.631 -1.860 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -4.707 1.250 -3.599 1.00 0.00 H new ATOM 277 N LEU A 22 -6.077 -1.844 -3.597 1.00 0.00 N ATOM 278 CA LEU A 22 -5.715 -3.227 -3.305 1.00 0.00 C ATOM 279 C LEU A 22 -5.402 -3.406 -1.823 1.00 0.00 C ATOM 280 O LEU A 22 -4.999 -2.462 -1.145 1.00 0.00 O ATOM 281 CB LEU A 22 -4.510 -3.648 -4.147 1.00 0.00 C ATOM 282 CG LEU A 22 -4.381 -5.144 -4.434 1.00 0.00 C ATOM 283 CD1 LEU A 22 -5.572 -5.637 -5.243 1.00 0.00 C ATOM 284 CD2 LEU A 22 -3.080 -5.437 -5.166 1.00 0.00 C ATOM 0 H LEU A 22 -5.299 -1.261 -3.906 1.00 0.00 H new ATOM 0 HA LEU A 22 -6.565 -3.861 -3.557 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -4.554 -3.118 -5.099 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -3.604 -3.316 -3.640 1.00 0.00 H new ATOM 0 HG LEU A 22 -4.367 -5.677 -3.483 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -5.463 -6.704 -5.438 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -6.490 -5.463 -4.682 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -5.617 -5.098 -6.189 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -3.006 -6.507 -5.362 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -3.064 -4.893 -6.111 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -2.237 -5.121 -4.551 1.00 0.00 H new ATOM 296 N MET A 23 -5.588 -4.625 -1.328 1.00 0.00 N ATOM 297 CA MET A 23 -5.322 -4.929 0.074 1.00 0.00 C ATOM 298 C MET A 23 -4.276 -6.033 0.201 1.00 0.00 C ATOM 299 O MET A 23 -4.289 -7.004 -0.555 1.00 0.00 O ATOM 300 CB MET A 23 -6.612 -5.349 0.781 1.00 0.00 C ATOM 301 CG MET A 23 -7.682 -4.269 0.784 1.00 0.00 C ATOM 302 SD MET A 23 -8.842 -4.445 2.153 1.00 0.00 S ATOM 303 CE MET A 23 -9.187 -2.728 2.528 1.00 0.00 C ATOM 0 H MET A 23 -5.922 -5.418 -1.876 1.00 0.00 H new ATOM 0 HA MET A 23 -4.934 -4.028 0.548 1.00 0.00 H new ATOM 0 HB2 MET A 23 -7.009 -6.241 0.296 1.00 0.00 H new ATOM 0 HB3 MET A 23 -6.380 -5.622 1.810 1.00 0.00 H new ATOM 0 HG2 MET A 23 -7.205 -3.291 0.840 1.00 0.00 H new ATOM 0 HG3 MET A 23 -8.230 -4.303 -0.158 1.00 0.00 H new ATOM 0 HE1 MET A 23 -9.892 -2.671 3.357 1.00 0.00 H new ATOM 0 HE2 MET A 23 -8.261 -2.223 2.804 1.00 0.00 H new ATOM 0 HE3 MET A 23 -9.618 -2.244 1.652 1.00 0.00 H new ATOM 313 N CYS A 24 -3.372 -5.876 1.162 1.00 0.00 N ATOM 314 CA CYS A 24 -2.319 -6.859 1.389 1.00 0.00 C ATOM 315 C CYS A 24 -2.831 -8.021 2.234 1.00 0.00 C ATOM 316 O CYS A 24 -3.669 -7.837 3.118 1.00 0.00 O ATOM 317 CB CYS A 24 -1.120 -6.203 2.078 1.00 0.00 C ATOM 318 SG CYS A 24 0.290 -7.324 2.344 1.00 0.00 S ATOM 0 H CYS A 24 -3.347 -5.077 1.796 1.00 0.00 H new ATOM 0 HA CYS A 24 -2.006 -7.248 0.420 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -0.788 -5.356 1.478 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -1.441 -5.805 3.041 1.00 0.00 H new ATOM 0 HG CYS A 24 1.401 -6.679 2.145 1.00 0.00 H new ATOM 323 N ASP A 25 -2.323 -9.216 1.957 1.00 0.00 N ATOM 324 CA ASP A 25 -2.727 -10.409 2.692 1.00 0.00 C ATOM 325 C ASP A 25 -1.763 -10.693 3.840 1.00 0.00 C ATOM 326 O ASP A 25 -1.419 -11.846 4.105 1.00 0.00 O ATOM 327 CB ASP A 25 -2.793 -11.615 1.754 1.00 0.00 C ATOM 328 CG ASP A 25 -3.952 -12.537 2.076 1.00 0.00 C ATOM 329 OD1 ASP A 25 -5.064 -12.295 1.562 1.00 0.00 O ATOM 330 OD2 ASP A 25 -3.747 -13.501 2.843 1.00 0.00 O ATOM 0 H ASP A 25 -1.630 -9.385 1.228 1.00 0.00 H new ATOM 0 HA ASP A 25 -3.718 -10.230 3.110 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -2.885 -11.267 0.725 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -1.859 -12.174 1.819 1.00 0.00 H new ATOM 335 N THR A 26 -1.329 -9.635 4.517 1.00 0.00 N ATOM 336 CA THR A 26 -0.403 -9.771 5.634 1.00 0.00 C ATOM 337 C THR A 26 -0.462 -8.552 6.549 1.00 0.00 C ATOM 338 O THR A 26 -0.889 -8.648 7.700 1.00 0.00 O ATOM 339 CB THR A 26 1.045 -9.960 5.144 1.00 0.00 C ATOM 340 OG1 THR A 26 1.076 -10.001 3.713 1.00 0.00 O ATOM 341 CG2 THR A 26 1.644 -11.240 5.707 1.00 0.00 C ATOM 0 H THR A 26 -1.604 -8.675 4.311 1.00 0.00 H new ATOM 0 HA THR A 26 -0.709 -10.656 6.191 1.00 0.00 H new ATOM 0 HB THR A 26 1.638 -9.116 5.496 1.00 0.00 H new ATOM 0 HG1 THR A 26 0.926 -9.100 3.357 1.00 0.00 H new ATOM 0 HG21 THR A 26 2.667 -11.352 5.347 1.00 0.00 H new ATOM 0 HG22 THR A 26 1.646 -11.193 6.796 1.00 0.00 H new ATOM 0 HG23 THR A 26 1.049 -12.094 5.382 1.00 0.00 H new ATOM 349 N CYS A 27 -0.033 -7.407 6.030 1.00 0.00 N ATOM 350 CA CYS A 27 -0.037 -6.169 6.799 1.00 0.00 C ATOM 351 C CYS A 27 -1.353 -5.418 6.614 1.00 0.00 C ATOM 352 O CYS A 27 -2.306 -5.946 6.041 1.00 0.00 O ATOM 353 CB CYS A 27 1.134 -5.279 6.379 1.00 0.00 C ATOM 354 SG CYS A 27 1.004 -4.632 4.681 1.00 0.00 S ATOM 0 H CYS A 27 0.322 -7.311 5.079 1.00 0.00 H new ATOM 0 HA CYS A 27 0.070 -6.425 7.853 1.00 0.00 H new ATOM 0 HB2 CYS A 27 1.206 -4.440 7.072 1.00 0.00 H new ATOM 0 HB3 CYS A 27 2.060 -5.848 6.470 1.00 0.00 H new ATOM 0 HG CYS A 27 0.771 -5.612 3.860 1.00 0.00 H new ATOM 359 N SER A 28 -1.397 -4.183 7.103 1.00 0.00 N ATOM 360 CA SER A 28 -2.596 -3.361 6.995 1.00 0.00 C ATOM 361 C SER A 28 -2.317 -2.096 6.190 1.00 0.00 C ATOM 362 O SER A 28 -2.407 -0.983 6.709 1.00 0.00 O ATOM 363 CB SER A 28 -3.112 -2.989 8.387 1.00 0.00 C ATOM 364 OG SER A 28 -3.615 -4.127 9.066 1.00 0.00 O ATOM 0 H SER A 28 -0.616 -3.730 7.578 1.00 0.00 H new ATOM 0 HA SER A 28 -3.358 -3.941 6.475 1.00 0.00 H new ATOM 0 HB2 SER A 28 -2.307 -2.541 8.969 1.00 0.00 H new ATOM 0 HB3 SER A 28 -3.897 -2.238 8.298 1.00 0.00 H new ATOM 0 HG SER A 28 -3.937 -3.863 9.953 1.00 0.00 H new ATOM 370 N ARG A 29 -1.977 -2.275 4.917 1.00 0.00 N ATOM 371 CA ARG A 29 -1.683 -1.149 4.039 1.00 0.00 C ATOM 372 C ARG A 29 -2.302 -1.360 2.660 1.00 0.00 C ATOM 373 O ARG A 29 -2.309 -2.473 2.134 1.00 0.00 O ATOM 374 CB ARG A 29 -0.171 -0.959 3.908 1.00 0.00 C ATOM 375 CG ARG A 29 0.561 -0.962 5.240 1.00 0.00 C ATOM 376 CD ARG A 29 1.576 0.168 5.320 1.00 0.00 C ATOM 377 NE ARG A 29 2.127 0.314 6.665 1.00 0.00 N ATOM 378 CZ ARG A 29 1.474 0.892 7.667 1.00 0.00 C ATOM 379 NH1 ARG A 29 0.254 1.374 7.478 1.00 0.00 N ATOM 380 NH2 ARG A 29 2.042 0.987 8.863 1.00 0.00 N ATOM 0 H ARG A 29 -1.898 -3.189 4.471 1.00 0.00 H new ATOM 0 HA ARG A 29 -2.118 -0.252 4.480 1.00 0.00 H new ATOM 0 HB2 ARG A 29 0.233 -1.752 3.279 1.00 0.00 H new ATOM 0 HB3 ARG A 29 0.025 -0.016 3.397 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -0.159 -0.864 6.052 1.00 0.00 H new ATOM 0 HG3 ARG A 29 1.067 -1.918 5.376 1.00 0.00 H new ATOM 0 HD2 ARG A 29 2.386 -0.021 4.615 1.00 0.00 H new ATOM 0 HD3 ARG A 29 1.103 1.103 5.019 1.00 0.00 H new ATOM 0 HE ARG A 29 3.064 -0.047 6.844 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -0.186 1.302 6.561 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -0.244 1.817 8.250 1.00 0.00 H new ATOM 0 HH21 ARG A 29 2.980 0.616 9.013 1.00 0.00 H new ATOM 0 HH22 ARG A 29 1.540 1.431 9.632 1.00 0.00 H new ATOM 394 N VAL A 30 -2.820 -0.282 2.079 1.00 0.00 N ATOM 395 CA VAL A 30 -3.440 -0.348 0.761 1.00 0.00 C ATOM 396 C VAL A 30 -2.570 0.330 -0.290 1.00 0.00 C ATOM 397 O VAL A 30 -1.855 1.288 0.004 1.00 0.00 O ATOM 398 CB VAL A 30 -4.832 0.312 0.763 1.00 0.00 C ATOM 399 CG1 VAL A 30 -5.795 -0.475 1.639 1.00 0.00 C ATOM 400 CG2 VAL A 30 -4.736 1.757 1.226 1.00 0.00 C ATOM 0 H VAL A 30 -2.822 0.647 2.500 1.00 0.00 H new ATOM 0 HA VAL A 30 -3.547 -1.404 0.513 1.00 0.00 H new ATOM 0 HB VAL A 30 -5.219 0.307 -0.256 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -6.773 0.006 1.628 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -5.887 -1.492 1.257 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -5.416 -0.504 2.661 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -5.729 2.207 1.221 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -4.328 1.789 2.236 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -4.082 2.312 0.553 1.00 0.00 H new ATOM 410 N TYR A 31 -2.635 -0.173 -1.518 1.00 0.00 N ATOM 411 CA TYR A 31 -1.851 0.383 -2.615 1.00 0.00 C ATOM 412 C TYR A 31 -2.579 0.214 -3.945 1.00 0.00 C ATOM 413 O TYR A 31 -3.108 -0.856 -4.245 1.00 0.00 O ATOM 414 CB TYR A 31 -0.479 -0.291 -2.682 1.00 0.00 C ATOM 415 CG TYR A 31 0.275 -0.260 -1.372 1.00 0.00 C ATOM 416 CD1 TYR A 31 0.972 0.875 -0.976 1.00 0.00 C ATOM 417 CD2 TYR A 31 0.292 -1.365 -0.530 1.00 0.00 C ATOM 418 CE1 TYR A 31 1.664 0.909 0.219 1.00 0.00 C ATOM 419 CE2 TYR A 31 0.980 -1.340 0.668 1.00 0.00 C ATOM 420 CZ TYR A 31 1.664 -0.202 1.038 1.00 0.00 C ATOM 421 OH TYR A 31 2.352 -0.173 2.229 1.00 0.00 O ATOM 0 H TYR A 31 -3.223 -0.965 -1.779 1.00 0.00 H new ATOM 0 HA TYR A 31 -1.716 1.448 -2.428 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -0.608 -1.328 -2.993 1.00 0.00 H new ATOM 0 HB3 TYR A 31 0.121 0.200 -3.449 1.00 0.00 H new ATOM 0 HD1 TYR A 31 0.973 1.746 -1.614 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -0.242 -2.259 -0.817 1.00 0.00 H new ATOM 0 HE1 TYR A 31 2.202 1.799 0.511 1.00 0.00 H new ATOM 0 HE2 TYR A 31 0.982 -2.208 1.311 1.00 0.00 H new ATOM 0 HH TYR A 31 2.250 -1.034 2.687 1.00 0.00 H new ATOM 431 N HIS A 32 -2.600 1.280 -4.739 1.00 0.00 N ATOM 432 CA HIS A 32 -3.261 1.251 -6.039 1.00 0.00 C ATOM 433 C HIS A 32 -2.681 0.148 -6.920 1.00 0.00 C ATOM 434 O HIS A 32 -1.776 -0.579 -6.507 1.00 0.00 O ATOM 435 CB HIS A 32 -3.120 2.604 -6.737 1.00 0.00 C ATOM 436 CG HIS A 32 -4.217 3.567 -6.404 1.00 0.00 C ATOM 437 ND1 HIS A 32 -4.059 4.936 -6.456 1.00 0.00 N ATOM 438 CD2 HIS A 32 -5.495 3.353 -6.014 1.00 0.00 C ATOM 439 CE1 HIS A 32 -5.191 5.522 -6.110 1.00 0.00 C ATOM 440 NE2 HIS A 32 -6.080 4.583 -5.838 1.00 0.00 N ATOM 0 H HIS A 32 -2.167 2.174 -4.505 1.00 0.00 H new ATOM 0 HA HIS A 32 -4.318 1.043 -5.876 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -2.163 3.047 -6.462 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -3.101 2.447 -7.815 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -5.967 2.393 -5.868 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -5.361 6.587 -6.058 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -7.043 4.745 -5.545 1.00 0.00 H new ATOM 448 N LEU A 33 -3.207 0.029 -8.134 1.00 0.00 N ATOM 449 CA LEU A 33 -2.741 -0.986 -9.073 1.00 0.00 C ATOM 450 C LEU A 33 -1.615 -0.443 -9.947 1.00 0.00 C ATOM 451 O LEU A 33 -0.785 -1.202 -10.449 1.00 0.00 O ATOM 452 CB LEU A 33 -3.899 -1.465 -9.951 1.00 0.00 C ATOM 453 CG LEU A 33 -4.804 -2.536 -9.343 1.00 0.00 C ATOM 454 CD1 LEU A 33 -5.950 -2.866 -10.287 1.00 0.00 C ATOM 455 CD2 LEU A 33 -4.004 -3.788 -9.015 1.00 0.00 C ATOM 0 H LEU A 33 -3.956 0.622 -8.491 1.00 0.00 H new ATOM 0 HA LEU A 33 -2.355 -1.829 -8.499 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -4.513 -0.603 -10.209 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -3.486 -1.853 -10.882 1.00 0.00 H new ATOM 0 HG LEU A 33 -5.225 -2.145 -8.417 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -6.583 -3.630 -9.837 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -6.540 -1.968 -10.471 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -5.549 -3.236 -11.230 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -4.665 -4.539 -8.583 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -3.554 -4.181 -9.926 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -3.219 -3.541 -8.300 1.00 0.00 H new ATOM 467 N ASP A 34 -1.592 0.873 -10.123 1.00 0.00 N ATOM 468 CA ASP A 34 -0.566 1.518 -10.934 1.00 0.00 C ATOM 469 C ASP A 34 0.511 2.142 -10.052 1.00 0.00 C ATOM 470 O ASP A 34 1.626 2.402 -10.505 1.00 0.00 O ATOM 471 CB ASP A 34 -1.191 2.588 -11.831 1.00 0.00 C ATOM 472 CG ASP A 34 -1.589 2.045 -13.189 1.00 0.00 C ATOM 473 OD1 ASP A 34 -1.825 0.822 -13.294 1.00 0.00 O ATOM 474 OD2 ASP A 34 -1.665 2.842 -14.147 1.00 0.00 O ATOM 0 H ASP A 34 -2.272 1.514 -9.715 1.00 0.00 H new ATOM 0 HA ASP A 34 -0.102 0.756 -11.560 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -2.070 3.004 -11.338 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -0.483 3.406 -11.963 1.00 0.00 H new ATOM 479 N CYS A 35 0.170 2.382 -8.790 1.00 0.00 N ATOM 480 CA CYS A 35 1.106 2.977 -7.844 1.00 0.00 C ATOM 481 C CYS A 35 1.770 1.903 -6.987 1.00 0.00 C ATOM 482 O CYS A 35 1.681 1.930 -5.759 1.00 0.00 O ATOM 483 CB CYS A 35 0.385 3.986 -6.948 1.00 0.00 C ATOM 484 SG CYS A 35 -0.687 5.150 -7.851 1.00 0.00 S ATOM 0 H CYS A 35 -0.749 2.173 -8.399 1.00 0.00 H new ATOM 0 HA CYS A 35 1.880 3.493 -8.412 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -0.218 3.443 -6.220 1.00 0.00 H new ATOM 0 HB3 CYS A 35 1.128 4.553 -6.387 1.00 0.00 H new ATOM 0 HG CYS A 35 -1.894 5.089 -7.372 1.00 0.00 H new ATOM 489 N LEU A 36 2.435 0.958 -7.643 1.00 0.00 N ATOM 490 CA LEU A 36 3.115 -0.126 -6.942 1.00 0.00 C ATOM 491 C LEU A 36 4.606 -0.131 -7.265 1.00 0.00 C ATOM 492 O LEU A 36 5.094 0.722 -8.006 1.00 0.00 O ATOM 493 CB LEU A 36 2.494 -1.472 -7.320 1.00 0.00 C ATOM 494 CG LEU A 36 1.180 -1.824 -6.623 1.00 0.00 C ATOM 495 CD1 LEU A 36 0.658 -3.165 -7.115 1.00 0.00 C ATOM 496 CD2 LEU A 36 1.365 -1.843 -5.113 1.00 0.00 C ATOM 0 H LEU A 36 2.518 0.920 -8.659 1.00 0.00 H new ATOM 0 HA LEU A 36 2.995 0.034 -5.871 1.00 0.00 H new ATOM 0 HB2 LEU A 36 2.325 -1.482 -8.397 1.00 0.00 H new ATOM 0 HB3 LEU A 36 3.218 -2.257 -7.104 1.00 0.00 H new ATOM 0 HG LEU A 36 0.444 -1.058 -6.869 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -0.278 -3.399 -6.608 1.00 0.00 H new ATOM 0 HD12 LEU A 36 0.486 -3.116 -8.190 1.00 0.00 H new ATOM 0 HD13 LEU A 36 1.392 -3.942 -6.900 1.00 0.00 H new ATOM 0 HD21 LEU A 36 0.419 -2.095 -4.634 1.00 0.00 H new ATOM 0 HD22 LEU A 36 2.116 -2.587 -4.848 1.00 0.00 H new ATOM 0 HD23 LEU A 36 1.693 -0.860 -4.774 1.00 0.00 H new ATOM 508 N ASP A 37 5.323 -1.100 -6.705 1.00 0.00 N ATOM 509 CA ASP A 37 6.758 -1.219 -6.935 1.00 0.00 C ATOM 510 C ASP A 37 7.199 -2.678 -6.871 1.00 0.00 C ATOM 511 O ASP A 37 7.448 -3.230 -5.799 1.00 0.00 O ATOM 512 CB ASP A 37 7.531 -0.394 -5.906 1.00 0.00 C ATOM 513 CG ASP A 37 8.628 0.440 -6.539 1.00 0.00 C ATOM 514 OD1 ASP A 37 9.643 -0.146 -6.974 1.00 0.00 O ATOM 515 OD2 ASP A 37 8.472 1.677 -6.601 1.00 0.00 O ATOM 0 H ASP A 37 4.934 -1.814 -6.089 1.00 0.00 H new ATOM 0 HA ASP A 37 6.974 -0.836 -7.932 1.00 0.00 H new ATOM 0 HB2 ASP A 37 6.840 0.262 -5.377 1.00 0.00 H new ATOM 0 HB3 ASP A 37 7.969 -1.062 -5.164 1.00 0.00 H new ATOM 520 N PRO A 38 7.297 -3.319 -8.045 1.00 0.00 N ATOM 521 CA PRO A 38 7.003 -2.673 -9.327 1.00 0.00 C ATOM 522 C PRO A 38 5.517 -2.379 -9.501 1.00 0.00 C ATOM 523 O PRO A 38 4.673 -2.857 -8.743 1.00 0.00 O ATOM 524 CB PRO A 38 7.469 -3.703 -10.359 1.00 0.00 C ATOM 525 CG PRO A 38 7.385 -5.012 -9.652 1.00 0.00 C ATOM 526 CD PRO A 38 7.703 -4.725 -8.211 1.00 0.00 C ATOM 0 HA PRO A 38 7.496 -1.705 -9.418 1.00 0.00 H new ATOM 0 HB2 PRO A 38 6.835 -3.690 -11.245 1.00 0.00 H new ATOM 0 HB3 PRO A 38 8.486 -3.497 -10.692 1.00 0.00 H new ATOM 0 HG2 PRO A 38 6.391 -5.447 -9.753 1.00 0.00 H new ATOM 0 HG3 PRO A 38 8.091 -5.729 -10.072 1.00 0.00 H new ATOM 0 HD2 PRO A 38 7.153 -5.384 -7.539 1.00 0.00 H new ATOM 0 HD3 PRO A 38 8.763 -4.865 -7.998 1.00 0.00 H new ATOM 534 N PRO A 39 5.188 -1.575 -10.522 1.00 0.00 N ATOM 535 CA PRO A 39 3.802 -1.200 -10.820 1.00 0.00 C ATOM 536 C PRO A 39 2.986 -2.373 -11.352 1.00 0.00 C ATOM 537 O PRO A 39 3.537 -3.323 -11.911 1.00 0.00 O ATOM 538 CB PRO A 39 3.949 -0.120 -11.895 1.00 0.00 C ATOM 539 CG PRO A 39 5.258 -0.409 -12.545 1.00 0.00 C ATOM 540 CD PRO A 39 6.142 -0.969 -11.466 1.00 0.00 C ATOM 0 HA PRO A 39 3.271 -0.864 -9.929 1.00 0.00 H new ATOM 0 HB2 PRO A 39 3.131 -0.164 -12.615 1.00 0.00 H new ATOM 0 HB3 PRO A 39 3.936 0.878 -11.458 1.00 0.00 H new ATOM 0 HG2 PRO A 39 5.139 -1.122 -13.361 1.00 0.00 H new ATOM 0 HG3 PRO A 39 5.690 0.496 -12.972 1.00 0.00 H new ATOM 0 HD2 PRO A 39 6.840 -1.707 -11.861 1.00 0.00 H new ATOM 0 HD3 PRO A 39 6.738 -0.190 -10.990 1.00 0.00 H new ATOM 548 N LEU A 40 1.671 -2.301 -11.177 1.00 0.00 N ATOM 549 CA LEU A 40 0.778 -3.358 -11.640 1.00 0.00 C ATOM 550 C LEU A 40 -0.220 -2.819 -12.660 1.00 0.00 C ATOM 551 O LEU A 40 -0.217 -1.630 -12.979 1.00 0.00 O ATOM 552 CB LEU A 40 0.032 -3.978 -10.457 1.00 0.00 C ATOM 553 CG LEU A 40 0.580 -5.309 -9.942 1.00 0.00 C ATOM 554 CD1 LEU A 40 -0.215 -5.782 -8.734 1.00 0.00 C ATOM 555 CD2 LEU A 40 0.555 -6.359 -11.043 1.00 0.00 C ATOM 0 H LEU A 40 1.199 -1.522 -10.718 1.00 0.00 H new ATOM 0 HA LEU A 40 1.383 -4.126 -12.122 1.00 0.00 H new ATOM 0 HB2 LEU A 40 0.038 -3.263 -9.634 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -1.009 -4.124 -10.746 1.00 0.00 H new ATOM 0 HG LEU A 40 1.615 -5.159 -9.635 1.00 0.00 H new ATOM 0 HD11 LEU A 40 0.189 -6.731 -8.381 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -0.145 -5.040 -7.939 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -1.260 -5.915 -9.015 1.00 0.00 H new ATOM 0 HD21 LEU A 40 0.949 -7.300 -10.658 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -0.470 -6.507 -11.382 1.00 0.00 H new ATOM 0 HD23 LEU A 40 1.169 -6.024 -11.879 1.00 0.00 H new ATOM 567 N LYS A 41 -1.075 -3.701 -13.166 1.00 0.00 N ATOM 568 CA LYS A 41 -2.083 -3.314 -14.147 1.00 0.00 C ATOM 569 C LYS A 41 -3.421 -3.981 -13.844 1.00 0.00 C ATOM 570 O LYS A 41 -4.362 -3.330 -13.388 1.00 0.00 O ATOM 571 CB LYS A 41 -1.621 -3.690 -15.557 1.00 0.00 C ATOM 572 CG LYS A 41 -2.667 -3.430 -16.628 1.00 0.00 C ATOM 573 CD LYS A 41 -2.176 -3.856 -18.001 1.00 0.00 C ATOM 574 CE LYS A 41 -2.174 -2.690 -18.978 1.00 0.00 C ATOM 575 NZ LYS A 41 -3.555 -2.234 -19.299 1.00 0.00 N ATOM 0 H LYS A 41 -1.090 -4.689 -12.913 1.00 0.00 H new ATOM 0 HA LYS A 41 -2.215 -2.234 -14.090 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -0.719 -3.127 -15.797 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -1.351 -4.746 -15.573 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -3.581 -3.970 -16.384 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -2.918 -2.369 -16.643 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -1.169 -4.264 -17.918 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -2.812 -4.653 -18.385 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -1.607 -1.861 -18.554 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -1.667 -2.986 -19.896 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -3.517 -1.508 -20.043 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -4.119 -3.042 -19.632 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -3.995 -1.833 -18.446 1.00 0.00 H new ATOM 589 N THR A 42 -3.499 -5.283 -14.098 1.00 0.00 N ATOM 590 CA THR A 42 -4.721 -6.038 -13.852 1.00 0.00 C ATOM 591 C THR A 42 -4.702 -6.682 -12.471 1.00 0.00 C ATOM 592 O THR A 42 -3.811 -6.415 -11.664 1.00 0.00 O ATOM 593 CB THR A 42 -4.928 -7.134 -14.915 1.00 0.00 C ATOM 594 OG1 THR A 42 -4.002 -8.205 -14.700 1.00 0.00 O ATOM 595 CG2 THR A 42 -4.745 -6.571 -16.316 1.00 0.00 C ATOM 0 H THR A 42 -2.730 -5.837 -14.474 1.00 0.00 H new ATOM 0 HA THR A 42 -5.547 -5.328 -13.907 1.00 0.00 H new ATOM 0 HB THR A 42 -5.947 -7.511 -14.823 1.00 0.00 H new ATOM 0 HG1 THR A 42 -4.141 -8.899 -15.378 1.00 0.00 H new ATOM 0 HG21 THR A 42 -4.896 -7.363 -17.049 1.00 0.00 H new ATOM 0 HG22 THR A 42 -5.471 -5.776 -16.486 1.00 0.00 H new ATOM 0 HG23 THR A 42 -3.737 -6.170 -16.418 1.00 0.00 H new ATOM 603 N ILE A 43 -5.688 -7.532 -12.205 1.00 0.00 N ATOM 604 CA ILE A 43 -5.782 -8.216 -10.922 1.00 0.00 C ATOM 605 C ILE A 43 -4.702 -9.285 -10.788 1.00 0.00 C ATOM 606 O ILE A 43 -4.692 -10.285 -11.505 1.00 0.00 O ATOM 607 CB ILE A 43 -7.163 -8.870 -10.732 1.00 0.00 C ATOM 608 CG1 ILE A 43 -8.270 -7.821 -10.856 1.00 0.00 C ATOM 609 CG2 ILE A 43 -7.237 -9.569 -9.382 1.00 0.00 C ATOM 610 CD1 ILE A 43 -8.855 -7.723 -12.247 1.00 0.00 C ATOM 0 H ILE A 43 -6.433 -7.763 -12.862 1.00 0.00 H new ATOM 0 HA ILE A 43 -5.639 -7.460 -10.150 1.00 0.00 H new ATOM 0 HB ILE A 43 -7.306 -9.616 -11.514 1.00 0.00 H new ATOM 0 HG12 ILE A 43 -9.067 -8.060 -10.151 1.00 0.00 H new ATOM 0 HG13 ILE A 43 -7.871 -6.848 -10.569 1.00 0.00 H new ATOM 0 HG21 ILE A 43 -8.219 -10.026 -9.262 1.00 0.00 H new ATOM 0 HG22 ILE A 43 -6.469 -10.340 -9.329 1.00 0.00 H new ATOM 0 HG23 ILE A 43 -7.076 -8.842 -8.586 1.00 0.00 H new ATOM 0 HD11 ILE A 43 -9.634 -6.960 -12.261 1.00 0.00 H new ATOM 0 HD12 ILE A 43 -8.070 -7.454 -12.954 1.00 0.00 H new ATOM 0 HD13 ILE A 43 -9.284 -8.684 -12.530 1.00 0.00 H new ATOM 622 N PRO A 44 -3.771 -9.071 -9.846 1.00 0.00 N ATOM 623 CA PRO A 44 -2.671 -10.006 -9.594 1.00 0.00 C ATOM 624 C PRO A 44 -3.151 -11.309 -8.963 1.00 0.00 C ATOM 625 O PRO A 44 -3.181 -11.445 -7.740 1.00 0.00 O ATOM 626 CB PRO A 44 -1.771 -9.241 -8.621 1.00 0.00 C ATOM 627 CG PRO A 44 -2.682 -8.281 -7.937 1.00 0.00 C ATOM 628 CD PRO A 44 -3.722 -7.900 -8.954 1.00 0.00 C ATOM 0 HA PRO A 44 -2.170 -10.304 -10.515 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -1.297 -9.915 -7.907 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -0.971 -8.721 -9.148 1.00 0.00 H new ATOM 0 HG2 PRO A 44 -3.142 -8.737 -7.060 1.00 0.00 H new ATOM 0 HG3 PRO A 44 -2.136 -7.404 -7.590 1.00 0.00 H new ATOM 0 HD2 PRO A 44 -4.689 -7.709 -8.488 1.00 0.00 H new ATOM 0 HD3 PRO A 44 -3.444 -6.995 -9.494 1.00 0.00 H new ATOM 636 N LYS A 45 -3.525 -12.266 -9.805 1.00 0.00 N ATOM 637 CA LYS A 45 -4.003 -13.560 -9.331 1.00 0.00 C ATOM 638 C LYS A 45 -3.016 -14.175 -8.344 1.00 0.00 C ATOM 639 O LYS A 45 -1.835 -13.830 -8.335 1.00 0.00 O ATOM 640 CB LYS A 45 -4.219 -14.510 -10.511 1.00 0.00 C ATOM 641 CG LYS A 45 -5.456 -14.189 -11.332 1.00 0.00 C ATOM 642 CD LYS A 45 -5.092 -13.583 -12.677 1.00 0.00 C ATOM 643 CE LYS A 45 -5.222 -14.601 -13.800 1.00 0.00 C ATOM 644 NZ LYS A 45 -3.981 -14.684 -14.620 1.00 0.00 N ATOM 0 H LYS A 45 -3.506 -12.170 -10.820 1.00 0.00 H new ATOM 0 HA LYS A 45 -4.953 -13.404 -8.819 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -3.344 -14.475 -11.160 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -4.297 -15.530 -10.136 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -6.037 -15.098 -11.487 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -6.090 -13.496 -10.780 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -5.740 -12.730 -12.880 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -4.070 -13.206 -12.643 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -5.445 -15.581 -13.378 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -6.062 -14.331 -14.439 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -4.110 -15.388 -15.374 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -3.782 -13.755 -15.044 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -3.184 -14.966 -14.015 1.00 0.00 H new ATOM 658 N GLY A 46 -3.509 -15.089 -7.514 1.00 0.00 N ATOM 659 CA GLY A 46 -2.657 -15.739 -6.535 1.00 0.00 C ATOM 660 C GLY A 46 -2.381 -14.859 -5.332 1.00 0.00 C ATOM 661 O GLY A 46 -2.542 -13.641 -5.395 1.00 0.00 O ATOM 0 H GLY A 46 -4.483 -15.391 -7.502 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -3.129 -16.664 -6.204 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -1.713 -16.014 -7.005 1.00 0.00 H new ATOM 665 N MET A 47 -1.965 -15.478 -4.232 1.00 0.00 N ATOM 666 CA MET A 47 -1.667 -14.742 -3.008 1.00 0.00 C ATOM 667 C MET A 47 -0.703 -13.593 -3.286 1.00 0.00 C ATOM 668 O MET A 47 0.497 -13.806 -3.457 1.00 0.00 O ATOM 669 CB MET A 47 -1.072 -15.680 -1.956 1.00 0.00 C ATOM 670 CG MET A 47 -0.619 -14.966 -0.693 1.00 0.00 C ATOM 671 SD MET A 47 -0.839 -15.970 0.789 1.00 0.00 S ATOM 672 CE MET A 47 0.593 -15.479 1.746 1.00 0.00 C ATOM 0 H MET A 47 -1.827 -16.486 -4.163 1.00 0.00 H new ATOM 0 HA MET A 47 -2.600 -14.326 -2.627 1.00 0.00 H new ATOM 0 HB2 MET A 47 -1.814 -16.433 -1.692 1.00 0.00 H new ATOM 0 HB3 MET A 47 -0.223 -16.208 -2.390 1.00 0.00 H new ATOM 0 HG2 MET A 47 0.432 -14.695 -0.791 1.00 0.00 H new ATOM 0 HG3 MET A 47 -1.179 -14.037 -0.584 1.00 0.00 H new ATOM 0 HE1 MET A 47 0.598 -16.016 2.695 1.00 0.00 H new ATOM 0 HE2 MET A 47 1.500 -15.715 1.190 1.00 0.00 H new ATOM 0 HE3 MET A 47 0.553 -14.407 1.936 1.00 0.00 H new ATOM 682 N TRP A 48 -1.236 -12.377 -3.330 1.00 0.00 N ATOM 683 CA TRP A 48 -0.422 -11.195 -3.587 1.00 0.00 C ATOM 684 C TRP A 48 0.037 -10.555 -2.282 1.00 0.00 C ATOM 685 O TRP A 48 -0.684 -10.573 -1.284 1.00 0.00 O ATOM 686 CB TRP A 48 -1.209 -10.180 -4.418 1.00 0.00 C ATOM 687 CG TRP A 48 -0.402 -8.978 -4.807 1.00 0.00 C ATOM 688 CD1 TRP A 48 0.417 -8.858 -5.893 1.00 0.00 C ATOM 689 CD2 TRP A 48 -0.336 -7.728 -4.112 1.00 0.00 C ATOM 690 NE1 TRP A 48 0.989 -7.608 -5.915 1.00 0.00 N ATOM 691 CE2 TRP A 48 0.542 -6.896 -4.834 1.00 0.00 C ATOM 692 CE3 TRP A 48 -0.935 -7.231 -2.952 1.00 0.00 C ATOM 693 CZ2 TRP A 48 0.834 -5.596 -4.430 1.00 0.00 C ATOM 694 CZ3 TRP A 48 -0.644 -5.940 -2.553 1.00 0.00 C ATOM 695 CH2 TRP A 48 0.234 -5.134 -3.290 1.00 0.00 C ATOM 0 H TRP A 48 -2.228 -12.184 -3.191 1.00 0.00 H new ATOM 0 HA TRP A 48 0.460 -11.507 -4.146 1.00 0.00 H new ATOM 0 HB2 TRP A 48 -1.579 -10.668 -5.320 1.00 0.00 H new ATOM 0 HB3 TRP A 48 -2.081 -9.855 -3.851 1.00 0.00 H new ATOM 0 HD1 TRP A 48 0.590 -9.631 -6.627 1.00 0.00 H new ATOM 0 HE1 TRP A 48 1.640 -7.266 -6.622 1.00 0.00 H new ATOM 0 HE3 TRP A 48 -1.613 -7.844 -2.377 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 1.511 -4.974 -4.997 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 -1.101 -5.546 -1.658 1.00 0.00 H new ATOM 0 HH2 TRP A 48 0.441 -4.129 -2.952 1.00 0.00 H new ATOM 706 N ILE A 49 1.240 -9.991 -2.295 1.00 0.00 N ATOM 707 CA ILE A 49 1.794 -9.345 -1.112 1.00 0.00 C ATOM 708 C ILE A 49 2.527 -8.060 -1.480 1.00 0.00 C ATOM 709 O ILE A 49 3.398 -8.056 -2.350 1.00 0.00 O ATOM 710 CB ILE A 49 2.763 -10.279 -0.362 1.00 0.00 C ATOM 711 CG1 ILE A 49 2.123 -11.653 -0.155 1.00 0.00 C ATOM 712 CG2 ILE A 49 3.160 -9.667 0.973 1.00 0.00 C ATOM 713 CD1 ILE A 49 3.041 -12.652 0.515 1.00 0.00 C ATOM 0 H ILE A 49 1.850 -9.968 -3.112 1.00 0.00 H new ATOM 0 HA ILE A 49 0.954 -9.107 -0.460 1.00 0.00 H new ATOM 0 HB ILE A 49 3.663 -10.405 -0.964 1.00 0.00 H new ATOM 0 HG12 ILE A 49 1.222 -11.538 0.448 1.00 0.00 H new ATOM 0 HG13 ILE A 49 1.811 -12.049 -1.121 1.00 0.00 H new ATOM 0 HG21 ILE A 49 3.845 -10.338 1.492 1.00 0.00 H new ATOM 0 HG22 ILE A 49 3.651 -8.709 0.802 1.00 0.00 H new ATOM 0 HG23 ILE A 49 2.269 -9.515 1.583 1.00 0.00 H new ATOM 0 HD11 ILE A 49 2.522 -13.603 0.630 1.00 0.00 H new ATOM 0 HD12 ILE A 49 3.931 -12.796 -0.098 1.00 0.00 H new ATOM 0 HD13 ILE A 49 3.333 -12.277 1.496 1.00 0.00 H new ATOM 725 N CYS A 50 2.170 -6.969 -0.810 1.00 0.00 N ATOM 726 CA CYS A 50 2.794 -5.676 -1.064 1.00 0.00 C ATOM 727 C CYS A 50 4.314 -5.784 -0.997 1.00 0.00 C ATOM 728 O CYS A 50 4.871 -6.651 -0.323 1.00 0.00 O ATOM 729 CB CYS A 50 2.299 -4.640 -0.053 1.00 0.00 C ATOM 730 SG CYS A 50 2.972 -4.859 1.626 1.00 0.00 S ATOM 0 H CYS A 50 1.451 -6.955 -0.086 1.00 0.00 H new ATOM 0 HA CYS A 50 2.514 -5.356 -2.068 1.00 0.00 H new ATOM 0 HB2 CYS A 50 2.561 -3.644 -0.411 1.00 0.00 H new ATOM 0 HB3 CYS A 50 1.211 -4.685 -0.006 1.00 0.00 H new ATOM 0 HG CYS A 50 2.018 -4.716 2.498 1.00 0.00 H new ATOM 735 N PRO A 51 5.003 -4.881 -1.711 1.00 0.00 N ATOM 736 CA PRO A 51 6.469 -4.853 -1.749 1.00 0.00 C ATOM 737 C PRO A 51 7.074 -4.409 -0.421 1.00 0.00 C ATOM 738 O PRO A 51 8.277 -4.545 -0.201 1.00 0.00 O ATOM 739 CB PRO A 51 6.776 -3.830 -2.845 1.00 0.00 C ATOM 740 CG PRO A 51 5.578 -2.945 -2.883 1.00 0.00 C ATOM 741 CD PRO A 51 4.405 -3.819 -2.537 1.00 0.00 C ATOM 0 HA PRO A 51 6.891 -5.840 -1.938 1.00 0.00 H new ATOM 0 HB2 PRO A 51 7.679 -3.264 -2.617 1.00 0.00 H new ATOM 0 HB3 PRO A 51 6.939 -4.317 -3.806 1.00 0.00 H new ATOM 0 HG2 PRO A 51 5.676 -2.125 -2.172 1.00 0.00 H new ATOM 0 HG3 PRO A 51 5.454 -2.498 -3.870 1.00 0.00 H new ATOM 0 HD2 PRO A 51 3.640 -3.267 -1.990 1.00 0.00 H new ATOM 0 HD3 PRO A 51 3.929 -4.224 -3.430 1.00 0.00 H new ATOM 749 N ARG A 52 6.232 -3.878 0.460 1.00 0.00 N ATOM 750 CA ARG A 52 6.685 -3.414 1.765 1.00 0.00 C ATOM 751 C ARG A 52 6.885 -4.587 2.720 1.00 0.00 C ATOM 752 O ARG A 52 7.657 -4.498 3.676 1.00 0.00 O ATOM 753 CB ARG A 52 5.677 -2.427 2.357 1.00 0.00 C ATOM 754 CG ARG A 52 6.179 -0.993 2.395 1.00 0.00 C ATOM 755 CD ARG A 52 6.236 -0.460 3.818 1.00 0.00 C ATOM 756 NE ARG A 52 6.502 0.975 3.855 1.00 0.00 N ATOM 757 CZ ARG A 52 6.972 1.608 4.925 1.00 0.00 C ATOM 758 NH1 ARG A 52 7.226 0.936 6.039 1.00 0.00 N ATOM 759 NH2 ARG A 52 7.189 2.917 4.881 1.00 0.00 N ATOM 0 H ARG A 52 5.233 -3.759 0.293 1.00 0.00 H new ATOM 0 HA ARG A 52 7.642 -2.910 1.631 1.00 0.00 H new ATOM 0 HB2 ARG A 52 4.757 -2.466 1.773 1.00 0.00 H new ATOM 0 HB3 ARG A 52 5.425 -2.742 3.370 1.00 0.00 H new ATOM 0 HG2 ARG A 52 7.171 -0.942 1.946 1.00 0.00 H new ATOM 0 HG3 ARG A 52 5.524 -0.361 1.795 1.00 0.00 H new ATOM 0 HD2 ARG A 52 5.291 -0.666 4.320 1.00 0.00 H new ATOM 0 HD3 ARG A 52 7.013 -0.987 4.372 1.00 0.00 H new ATOM 0 HE ARG A 52 6.317 1.522 3.014 1.00 0.00 H new ATOM 0 HH11 ARG A 52 7.061 -0.070 6.077 1.00 0.00 H new ATOM 0 HH12 ARG A 52 7.587 1.425 6.858 1.00 0.00 H new ATOM 0 HH21 ARG A 52 6.995 3.438 4.026 1.00 0.00 H new ATOM 0 HH22 ARG A 52 7.550 3.402 5.703 1.00 0.00 H new ATOM 773 N CYS A 53 6.185 -5.684 2.456 1.00 0.00 N ATOM 774 CA CYS A 53 6.284 -6.875 3.291 1.00 0.00 C ATOM 775 C CYS A 53 7.463 -7.744 2.862 1.00 0.00 C ATOM 776 O CYS A 53 8.326 -8.080 3.673 1.00 0.00 O ATOM 777 CB CYS A 53 4.987 -7.684 3.219 1.00 0.00 C ATOM 778 SG CYS A 53 3.689 -7.111 4.361 1.00 0.00 S ATOM 0 H CYS A 53 5.542 -5.773 1.669 1.00 0.00 H new ATOM 0 HA CYS A 53 6.447 -6.554 4.320 1.00 0.00 H new ATOM 0 HB2 CYS A 53 4.603 -7.644 2.200 1.00 0.00 H new ATOM 0 HB3 CYS A 53 5.211 -8.729 3.435 1.00 0.00 H new ATOM 0 HG CYS A 53 3.029 -6.135 3.813 1.00 0.00 H new ATOM 783 N GLN A 54 7.492 -8.103 1.583 1.00 0.00 N ATOM 784 CA GLN A 54 8.564 -8.932 1.047 1.00 0.00 C ATOM 785 C GLN A 54 9.930 -8.348 1.393 1.00 0.00 C ATOM 786 O GLN A 54 10.907 -9.079 1.553 1.00 0.00 O ATOM 787 CB GLN A 54 8.423 -9.067 -0.470 1.00 0.00 C ATOM 788 CG GLN A 54 7.236 -9.914 -0.898 1.00 0.00 C ATOM 789 CD GLN A 54 7.632 -11.328 -1.273 1.00 0.00 C ATOM 790 OE1 GLN A 54 8.233 -12.049 -0.476 1.00 0.00 O ATOM 791 NE2 GLN A 54 7.297 -11.734 -2.492 1.00 0.00 N ATOM 0 H GLN A 54 6.785 -7.833 0.899 1.00 0.00 H new ATOM 0 HA GLN A 54 8.487 -9.920 1.501 1.00 0.00 H new ATOM 0 HB2 GLN A 54 8.326 -8.073 -0.907 1.00 0.00 H new ATOM 0 HB3 GLN A 54 9.336 -9.505 -0.874 1.00 0.00 H new ATOM 0 HG2 GLN A 54 6.508 -9.948 -0.088 1.00 0.00 H new ATOM 0 HG3 GLN A 54 6.745 -9.441 -1.748 1.00 0.00 H new ATOM 0 HE21 GLN A 54 6.799 -11.104 -3.121 1.00 0.00 H new ATOM 0 HE22 GLN A 54 7.538 -12.676 -2.800 1.00 0.00 H new