USER MOD reduce.3.24.130724 H: found=0, std=0, add=337, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 327 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 -130:sc= 1.51 USER MOD Set 1.2: A 15 CYS SG : rot 130:sc= 1.16 USER MOD Set 1.3: A 32 HIS : no HD1:sc= -0.189 K(o=-2.6,f=-6.3!) USER MOD Set 1.4: A 34 HIS :FLIP no HE2:sc= 0.446 F(o=-6.7!,f=-2.6) USER MOD Set 1.5: A 35 CYS SG : rot -143:sc= -5.57! USER MOD Set 2.1: A 24 CYS SG : rot -166:sc= 1.21! USER MOD Set 2.2: A 26 THR OG1 : rot 75:sc= 0.208 USER MOD Set 2.3: A 27 CYS SG : rot 133:sc= 0.684 USER MOD Set 2.4: A 50 CYS SG : rot 51:sc= 2.08 USER MOD Set 2.5: A 53 CYS SG : rot 131:sc= 0.0904 USER MOD Single : A 8 HIS : no HD1:sc= -0.71 K(o=-0.71,f=-4.2!) USER MOD Single : A 9 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.00249) USER MOD Single : A 23 CYS SG : rot 180:sc= 0.0312 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 30 SER OG : rot 156:sc= 0.702 USER MOD Single : A 31 TYR OH : rot 180:sc= 0.866 USER MOD Single : A 37 ASN : amide:sc= -0.118 X(o=-0.12,f=-0.62) USER MOD Single : A 45 ASN : amide:sc= 0 X(o=0,f=-0.24) USER MOD ----------------------------------------------------------------- ATOM 90 N HIS A 8 -8.003 6.020 6.692 1.00 0.00 N ATOM 91 CA HIS A 8 -6.816 5.925 5.875 1.00 0.00 C ATOM 92 C HIS A 8 -6.314 7.314 5.528 1.00 0.00 C ATOM 93 O HIS A 8 -7.103 8.249 5.370 1.00 0.00 O ATOM 94 CB HIS A 8 -7.110 5.134 4.598 1.00 0.00 C ATOM 95 CG HIS A 8 -7.104 3.655 4.810 1.00 0.00 C ATOM 96 ND1 HIS A 8 -8.161 2.862 4.422 1.00 0.00 N ATOM 97 CD2 HIS A 8 -6.159 2.880 5.388 1.00 0.00 C ATOM 98 CE1 HIS A 8 -7.829 1.630 4.773 1.00 0.00 C ATOM 99 NE2 HIS A 8 -6.629 1.595 5.362 1.00 0.00 N ATOM 0 HA HIS A 8 -6.044 5.400 6.437 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -8.082 5.435 4.207 1.00 0.00 H new ATOM 0 HB3 HIS A 8 -6.369 5.389 3.841 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -5.214 3.211 5.793 1.00 0.00 H new ATOM 0 HE1 HIS A 8 -8.449 0.762 4.605 1.00 0.00 H new ATOM 0 HE2 HIS A 8 -6.154 0.768 5.723 1.00 0.00 H new ATOM 107 N MET A 9 -5.004 7.439 5.434 1.00 0.00 N ATOM 108 CA MET A 9 -4.365 8.700 5.083 1.00 0.00 C ATOM 109 C MET A 9 -4.897 9.211 3.748 1.00 0.00 C ATOM 110 O MET A 9 -4.977 8.455 2.777 1.00 0.00 O ATOM 111 CB MET A 9 -2.845 8.520 5.010 1.00 0.00 C ATOM 112 CG MET A 9 -2.201 8.152 6.338 1.00 0.00 C ATOM 113 SD MET A 9 -0.706 7.161 6.135 1.00 0.00 S ATOM 114 CE MET A 9 -0.066 7.177 7.809 1.00 0.00 C ATOM 0 H MET A 9 -4.351 6.673 5.598 1.00 0.00 H new ATOM 0 HA MET A 9 -4.596 9.434 5.855 1.00 0.00 H new ATOM 0 HB2 MET A 9 -2.616 7.744 4.280 1.00 0.00 H new ATOM 0 HB3 MET A 9 -2.397 9.444 4.644 1.00 0.00 H new ATOM 0 HG2 MET A 9 -1.957 9.063 6.884 1.00 0.00 H new ATOM 0 HG3 MET A 9 -2.919 7.600 6.945 1.00 0.00 H new ATOM 0 HE1 MET A 9 0.861 6.604 7.850 1.00 0.00 H new ATOM 0 HE2 MET A 9 0.129 8.205 8.114 1.00 0.00 H new ATOM 0 HE3 MET A 9 -0.798 6.731 8.483 1.00 0.00 H new ATOM 124 N GLU A 10 -5.313 10.473 3.721 1.00 0.00 N ATOM 125 CA GLU A 10 -5.883 11.068 2.516 1.00 0.00 C ATOM 126 C GLU A 10 -4.806 11.255 1.454 1.00 0.00 C ATOM 127 O GLU A 10 -5.097 11.349 0.262 1.00 0.00 O ATOM 128 CB GLU A 10 -6.554 12.405 2.842 1.00 0.00 C ATOM 129 CG GLU A 10 -5.682 13.355 3.651 1.00 0.00 C ATOM 130 CD GLU A 10 -5.966 13.292 5.135 1.00 0.00 C ATOM 131 OE1 GLU A 10 -5.561 12.305 5.782 1.00 0.00 O ATOM 132 OE2 GLU A 10 -6.592 14.229 5.666 1.00 0.00 O ATOM 0 H GLU A 10 -5.266 11.105 4.521 1.00 0.00 H new ATOM 0 HA GLU A 10 -6.641 10.391 2.123 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -6.838 12.894 1.910 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -7.474 12.213 3.395 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -4.633 13.116 3.476 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -5.840 14.374 3.299 1.00 0.00 H new ATOM 139 N PHE A 11 -3.562 11.185 1.893 1.00 0.00 N ATOM 140 CA PHE A 11 -2.423 11.205 0.997 1.00 0.00 C ATOM 141 C PHE A 11 -1.440 10.132 1.434 1.00 0.00 C ATOM 142 O PHE A 11 -1.420 9.753 2.604 1.00 0.00 O ATOM 143 CB PHE A 11 -1.752 12.584 1.000 1.00 0.00 C ATOM 144 CG PHE A 11 -1.565 13.178 2.370 1.00 0.00 C ATOM 145 CD1 PHE A 11 -0.544 12.743 3.200 1.00 0.00 C ATOM 146 CD2 PHE A 11 -2.410 14.176 2.829 1.00 0.00 C ATOM 147 CE1 PHE A 11 -0.373 13.288 4.457 1.00 0.00 C ATOM 148 CE2 PHE A 11 -2.241 14.726 4.084 1.00 0.00 C ATOM 149 CZ PHE A 11 -1.223 14.282 4.899 1.00 0.00 C ATOM 0 H PHE A 11 -3.315 11.113 2.880 1.00 0.00 H new ATOM 0 HA PHE A 11 -2.758 11.004 -0.021 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -0.779 12.503 0.516 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -2.351 13.268 0.399 1.00 0.00 H new ATOM 0 HD1 PHE A 11 0.126 11.968 2.859 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -3.211 14.528 2.196 1.00 0.00 H new ATOM 0 HE1 PHE A 11 0.425 12.937 5.094 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -2.907 15.504 4.427 1.00 0.00 H new ATOM 0 HZ PHE A 11 -1.090 14.711 5.881 1.00 0.00 H new ATOM 159 N CYS A 12 -0.618 9.648 0.519 1.00 0.00 N ATOM 160 CA CYS A 12 0.370 8.647 0.872 1.00 0.00 C ATOM 161 C CYS A 12 1.455 9.293 1.723 1.00 0.00 C ATOM 162 O CYS A 12 1.972 10.351 1.370 1.00 0.00 O ATOM 163 CB CYS A 12 0.962 7.996 -0.381 1.00 0.00 C ATOM 164 SG CYS A 12 2.753 7.839 -0.345 1.00 0.00 S ATOM 0 H CYS A 12 -0.615 9.928 -0.462 1.00 0.00 H new ATOM 0 HA CYS A 12 -0.109 7.856 1.449 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.523 7.006 -0.506 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.676 8.584 -1.253 1.00 0.00 H new ATOM 0 HG CYS A 12 3.252 8.314 -1.447 1.00 0.00 H new ATOM 170 N ARG A 13 1.663 8.736 2.906 1.00 0.00 N ATOM 171 CA ARG A 13 2.540 9.332 3.917 1.00 0.00 C ATOM 172 C ARG A 13 3.937 9.670 3.374 1.00 0.00 C ATOM 173 O ARG A 13 4.558 10.640 3.801 1.00 0.00 O ATOM 174 CB ARG A 13 2.654 8.371 5.104 1.00 0.00 C ATOM 175 CG ARG A 13 3.626 8.824 6.177 1.00 0.00 C ATOM 176 CD ARG A 13 4.716 7.790 6.407 1.00 0.00 C ATOM 177 NE ARG A 13 4.219 6.630 7.142 1.00 0.00 N ATOM 178 CZ ARG A 13 4.514 6.373 8.419 1.00 0.00 C ATOM 179 NH1 ARG A 13 5.299 7.194 9.105 1.00 0.00 N ATOM 180 NH2 ARG A 13 4.025 5.290 9.003 1.00 0.00 N ATOM 0 H ARG A 13 1.232 7.859 3.198 1.00 0.00 H new ATOM 0 HA ARG A 13 2.093 10.276 4.228 1.00 0.00 H new ATOM 0 HB2 ARG A 13 1.668 8.245 5.552 1.00 0.00 H new ATOM 0 HB3 ARG A 13 2.965 7.393 4.737 1.00 0.00 H new ATOM 0 HG2 ARG A 13 4.077 9.772 5.885 1.00 0.00 H new ATOM 0 HG3 ARG A 13 3.087 9.001 7.108 1.00 0.00 H new ATOM 0 HD2 ARG A 13 5.118 7.467 5.447 1.00 0.00 H new ATOM 0 HD3 ARG A 13 5.538 8.245 6.960 1.00 0.00 H new ATOM 0 HE ARG A 13 3.610 5.976 6.650 1.00 0.00 H new ATOM 0 HH11 ARG A 13 5.681 8.027 8.657 1.00 0.00 H new ATOM 0 HH12 ARG A 13 5.520 6.992 10.080 1.00 0.00 H new ATOM 0 HH21 ARG A 13 3.425 4.654 8.478 1.00 0.00 H new ATOM 0 HH22 ARG A 13 4.249 5.091 9.978 1.00 0.00 H new ATOM 194 N VAL A 14 4.448 8.840 2.480 1.00 0.00 N ATOM 195 CA VAL A 14 5.808 9.014 1.974 1.00 0.00 C ATOM 196 C VAL A 14 5.874 10.098 0.897 1.00 0.00 C ATOM 197 O VAL A 14 6.815 10.895 0.856 1.00 0.00 O ATOM 198 CB VAL A 14 6.356 7.689 1.418 1.00 0.00 C ATOM 199 CG1 VAL A 14 7.711 7.878 0.753 1.00 0.00 C ATOM 200 CG2 VAL A 14 6.448 6.654 2.529 1.00 0.00 C ATOM 0 H VAL A 14 3.948 8.042 2.089 1.00 0.00 H new ATOM 0 HA VAL A 14 6.427 9.331 2.813 1.00 0.00 H new ATOM 0 HB VAL A 14 5.663 7.333 0.655 1.00 0.00 H new ATOM 0 HG11 VAL A 14 8.066 6.920 0.372 1.00 0.00 H new ATOM 0 HG12 VAL A 14 7.616 8.584 -0.072 1.00 0.00 H new ATOM 0 HG13 VAL A 14 8.423 8.265 1.482 1.00 0.00 H new ATOM 0 HG21 VAL A 14 6.837 5.720 2.124 1.00 0.00 H new ATOM 0 HG22 VAL A 14 7.116 7.017 3.310 1.00 0.00 H new ATOM 0 HG23 VAL A 14 5.457 6.483 2.949 1.00 0.00 H new ATOM 210 N CYS A 15 4.825 10.189 0.094 1.00 0.00 N ATOM 211 CA CYS A 15 4.739 11.224 -0.928 1.00 0.00 C ATOM 212 C CYS A 15 4.300 12.548 -0.315 1.00 0.00 C ATOM 213 O CYS A 15 4.452 13.597 -0.937 1.00 0.00 O ATOM 214 CB CYS A 15 3.722 10.837 -2.008 1.00 0.00 C ATOM 215 SG CYS A 15 4.277 9.593 -3.213 1.00 0.00 S ATOM 0 H CYS A 15 4.022 9.561 0.129 1.00 0.00 H new ATOM 0 HA CYS A 15 5.729 11.328 -1.371 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.824 10.463 -1.517 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.437 11.738 -2.551 1.00 0.00 H new ATOM 0 HG CYS A 15 3.383 8.655 -3.311 1.00 0.00 H new ATOM 220 N LYS A 16 3.516 12.439 0.759 1.00 0.00 N ATOM 221 CA LYS A 16 2.779 13.573 1.309 1.00 0.00 C ATOM 222 C LYS A 16 1.672 13.961 0.332 1.00 0.00 C ATOM 223 O LYS A 16 1.055 15.020 0.443 1.00 0.00 O ATOM 224 CB LYS A 16 3.708 14.756 1.609 1.00 0.00 C ATOM 225 CG LYS A 16 4.530 14.569 2.875 1.00 0.00 C ATOM 226 CD LYS A 16 6.011 14.401 2.568 1.00 0.00 C ATOM 227 CE LYS A 16 6.847 14.369 3.839 1.00 0.00 C ATOM 228 NZ LYS A 16 7.028 15.726 4.418 1.00 0.00 N ATOM 0 H LYS A 16 3.376 11.566 1.268 1.00 0.00 H new ATOM 0 HA LYS A 16 2.332 13.285 2.261 1.00 0.00 H new ATOM 0 HB2 LYS A 16 4.382 14.903 0.765 1.00 0.00 H new ATOM 0 HB3 LYS A 16 3.111 15.663 1.702 1.00 0.00 H new ATOM 0 HG2 LYS A 16 4.390 15.429 3.530 1.00 0.00 H new ATOM 0 HG3 LYS A 16 4.170 13.694 3.416 1.00 0.00 H new ATOM 0 HD2 LYS A 16 6.165 13.479 2.008 1.00 0.00 H new ATOM 0 HD3 LYS A 16 6.346 15.220 1.932 1.00 0.00 H new ATOM 0 HE2 LYS A 16 6.367 13.722 4.573 1.00 0.00 H new ATOM 0 HE3 LYS A 16 7.822 13.934 3.621 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 7.631 15.665 5.263 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 7.479 16.346 3.715 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 6.101 16.117 4.681 1.00 0.00 H new ATOM 242 N ASP A 17 1.411 13.047 -0.603 1.00 0.00 N ATOM 243 CA ASP A 17 0.382 13.203 -1.622 1.00 0.00 C ATOM 244 C ASP A 17 0.038 11.823 -2.178 1.00 0.00 C ATOM 245 O ASP A 17 0.698 10.840 -1.842 1.00 0.00 O ATOM 246 CB ASP A 17 0.874 14.143 -2.736 1.00 0.00 C ATOM 247 CG ASP A 17 -0.099 14.279 -3.896 1.00 0.00 C ATOM 248 OD1 ASP A 17 -1.314 14.452 -3.653 1.00 0.00 O ATOM 249 OD2 ASP A 17 0.345 14.202 -5.061 1.00 0.00 O ATOM 0 H ASP A 17 1.919 12.165 -0.672 1.00 0.00 H new ATOM 0 HA ASP A 17 -0.513 13.650 -1.188 1.00 0.00 H new ATOM 0 HB2 ASP A 17 1.059 15.130 -2.311 1.00 0.00 H new ATOM 0 HB3 ASP A 17 1.828 13.775 -3.115 1.00 0.00 H new ATOM 254 N GLY A 18 -1.014 11.727 -2.965 1.00 0.00 N ATOM 255 CA GLY A 18 -1.402 10.446 -3.506 1.00 0.00 C ATOM 256 C GLY A 18 -2.676 10.512 -4.314 1.00 0.00 C ATOM 257 O GLY A 18 -3.768 10.601 -3.751 1.00 0.00 O ATOM 0 H GLY A 18 -1.607 12.510 -3.240 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -0.598 10.064 -4.135 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -1.532 9.736 -2.689 1.00 0.00 H new ATOM 261 N GLY A 19 -2.541 10.416 -5.629 1.00 0.00 N ATOM 262 CA GLY A 19 -3.706 10.374 -6.484 1.00 0.00 C ATOM 263 C GLY A 19 -4.366 9.020 -6.408 1.00 0.00 C ATOM 264 O GLY A 19 -5.513 8.897 -5.978 1.00 0.00 O ATOM 0 H GLY A 19 -1.647 10.367 -6.117 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -4.413 11.147 -6.184 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -3.417 10.588 -7.513 1.00 0.00 H new ATOM 268 N GLU A 20 -3.546 8.001 -6.579 1.00 0.00 N ATOM 269 CA GLU A 20 -3.944 6.646 -6.261 1.00 0.00 C ATOM 270 C GLU A 20 -3.371 6.306 -4.903 1.00 0.00 C ATOM 271 O GLU A 20 -2.378 6.908 -4.494 1.00 0.00 O ATOM 272 CB GLU A 20 -3.419 5.664 -7.307 1.00 0.00 C ATOM 273 CG GLU A 20 -4.516 4.869 -7.995 1.00 0.00 C ATOM 274 CD GLU A 20 -5.055 5.568 -9.222 1.00 0.00 C ATOM 275 OE1 GLU A 20 -4.409 5.492 -10.285 1.00 0.00 O ATOM 276 OE2 GLU A 20 -6.122 6.211 -9.128 1.00 0.00 O ATOM 0 H GLU A 20 -2.595 8.088 -6.938 1.00 0.00 H new ATOM 0 HA GLU A 20 -5.031 6.571 -6.254 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -2.853 6.214 -8.059 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -2.725 4.973 -6.829 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -4.128 3.891 -8.279 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -5.331 4.696 -7.292 1.00 0.00 H new ATOM 283 N LEU A 21 -4.007 5.420 -4.166 1.00 0.00 N ATOM 284 CA LEU A 21 -3.521 5.101 -2.839 1.00 0.00 C ATOM 285 C LEU A 21 -3.680 3.635 -2.494 1.00 0.00 C ATOM 286 O LEU A 21 -4.784 3.085 -2.491 1.00 0.00 O ATOM 287 CB LEU A 21 -4.178 5.998 -1.792 1.00 0.00 C ATOM 288 CG LEU A 21 -3.376 7.263 -1.503 1.00 0.00 C ATOM 289 CD1 LEU A 21 -4.169 8.262 -0.687 1.00 0.00 C ATOM 290 CD2 LEU A 21 -2.093 6.900 -0.785 1.00 0.00 C ATOM 0 H LEU A 21 -4.846 4.916 -4.455 1.00 0.00 H new ATOM 0 HA LEU A 21 -2.449 5.299 -2.836 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -5.175 6.277 -2.134 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -4.304 5.435 -0.867 1.00 0.00 H new ATOM 0 HG LEU A 21 -3.142 7.737 -2.456 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -3.560 9.147 -0.504 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -5.068 8.546 -1.234 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -4.450 7.812 0.265 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -1.522 7.806 -0.580 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -2.330 6.400 0.154 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -1.502 6.233 -1.412 1.00 0.00 H new ATOM 302 N LEU A 22 -2.549 3.029 -2.164 1.00 0.00 N ATOM 303 CA LEU A 22 -2.492 1.642 -1.749 1.00 0.00 C ATOM 304 C LEU A 22 -2.358 1.582 -0.234 1.00 0.00 C ATOM 305 O LEU A 22 -1.318 1.945 0.318 1.00 0.00 O ATOM 306 CB LEU A 22 -1.299 0.955 -2.420 1.00 0.00 C ATOM 307 CG LEU A 22 -1.277 -0.569 -2.333 1.00 0.00 C ATOM 308 CD1 LEU A 22 -2.341 -1.175 -3.234 1.00 0.00 C ATOM 309 CD2 LEU A 22 0.100 -1.095 -2.705 1.00 0.00 C ATOM 0 H LEU A 22 -1.640 3.492 -2.178 1.00 0.00 H new ATOM 0 HA LEU A 22 -3.404 1.125 -2.047 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -1.283 1.241 -3.472 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -0.383 1.339 -1.972 1.00 0.00 H new ATOM 0 HG LEU A 22 -1.497 -0.860 -1.306 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -2.308 -2.262 -3.157 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -3.324 -0.819 -2.926 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -2.155 -0.879 -4.266 1.00 0.00 H new ATOM 0 HD21 LEU A 22 0.104 -2.183 -2.639 1.00 0.00 H new ATOM 0 HD22 LEU A 22 0.342 -0.792 -3.724 1.00 0.00 H new ATOM 0 HD23 LEU A 22 0.843 -0.688 -2.019 1.00 0.00 H new ATOM 321 N CYS A 23 -3.456 1.280 0.436 1.00 0.00 N ATOM 322 CA CYS A 23 -3.498 1.325 1.890 1.00 0.00 C ATOM 323 C CYS A 23 -3.702 -0.064 2.481 1.00 0.00 C ATOM 324 O CYS A 23 -4.396 -0.902 1.899 1.00 0.00 O ATOM 325 CB CYS A 23 -4.617 2.264 2.347 1.00 0.00 C ATOM 326 SG CYS A 23 -5.514 3.057 0.992 1.00 0.00 S ATOM 0 H CYS A 23 -4.333 1.000 -0.003 1.00 0.00 H new ATOM 0 HA CYS A 23 -2.540 1.702 2.248 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -5.324 1.700 2.956 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -4.190 3.036 2.987 1.00 0.00 H new ATOM 0 HG CYS A 23 -6.440 3.829 1.478 1.00 0.00 H new ATOM 332 N CYS A 24 -3.133 -0.275 3.666 1.00 0.00 N ATOM 333 CA CYS A 24 -3.286 -1.526 4.396 1.00 0.00 C ATOM 334 C CYS A 24 -4.748 -1.750 4.732 1.00 0.00 C ATOM 335 O CYS A 24 -5.467 -0.815 5.080 1.00 0.00 O ATOM 336 CB CYS A 24 -2.461 -1.464 5.685 1.00 0.00 C ATOM 337 SG CYS A 24 -2.172 -3.051 6.554 1.00 0.00 S ATOM 0 H CYS A 24 -2.555 0.416 4.144 1.00 0.00 H new ATOM 0 HA CYS A 24 -2.934 -2.352 3.778 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -1.492 -1.024 5.448 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -2.959 -0.784 6.376 1.00 0.00 H new ATOM 0 HG CYS A 24 -1.732 -2.815 7.754 1.00 0.00 H new ATOM 342 N ASP A 25 -5.178 -2.990 4.678 1.00 0.00 N ATOM 343 CA ASP A 25 -6.533 -3.316 5.078 1.00 0.00 C ATOM 344 C ASP A 25 -6.581 -3.502 6.586 1.00 0.00 C ATOM 345 O ASP A 25 -7.651 -3.523 7.194 1.00 0.00 O ATOM 346 CB ASP A 25 -7.033 -4.570 4.368 1.00 0.00 C ATOM 347 CG ASP A 25 -8.525 -4.521 4.114 1.00 0.00 C ATOM 348 OD1 ASP A 25 -8.999 -3.530 3.514 1.00 0.00 O ATOM 349 OD2 ASP A 25 -9.232 -5.469 4.511 1.00 0.00 O ATOM 0 H ASP A 25 -4.619 -3.783 4.365 1.00 0.00 H new ATOM 0 HA ASP A 25 -7.190 -2.494 4.792 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -6.507 -4.684 3.420 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -6.796 -5.447 4.971 1.00 0.00 H new ATOM 354 N THR A 26 -5.405 -3.539 7.193 1.00 0.00 N ATOM 355 CA THR A 26 -5.297 -3.636 8.635 1.00 0.00 C ATOM 356 C THR A 26 -5.031 -2.267 9.251 1.00 0.00 C ATOM 357 O THR A 26 -5.789 -1.804 10.103 1.00 0.00 O ATOM 358 CB THR A 26 -4.178 -4.610 9.049 1.00 0.00 C ATOM 359 OG1 THR A 26 -3.604 -5.221 7.885 1.00 0.00 O ATOM 360 CG2 THR A 26 -4.715 -5.686 9.981 1.00 0.00 C ATOM 0 H THR A 26 -4.510 -3.503 6.705 1.00 0.00 H new ATOM 0 HA THR A 26 -6.248 -4.019 9.006 1.00 0.00 H new ATOM 0 HB THR A 26 -3.411 -4.044 9.577 1.00 0.00 H new ATOM 0 HG1 THR A 26 -3.025 -4.576 7.429 1.00 0.00 H new ATOM 0 HG21 THR A 26 -3.907 -6.362 10.260 1.00 0.00 H new ATOM 0 HG22 THR A 26 -5.124 -5.220 10.877 1.00 0.00 H new ATOM 0 HG23 THR A 26 -5.500 -6.248 9.474 1.00 0.00 H new ATOM 368 N CYS A 27 -3.972 -1.610 8.795 1.00 0.00 N ATOM 369 CA CYS A 27 -3.607 -0.303 9.315 1.00 0.00 C ATOM 370 C CYS A 27 -4.314 0.821 8.564 1.00 0.00 C ATOM 371 O CYS A 27 -4.544 0.729 7.360 1.00 0.00 O ATOM 372 CB CYS A 27 -2.094 -0.105 9.219 1.00 0.00 C ATOM 373 SG CYS A 27 -1.120 -1.538 9.767 1.00 0.00 S ATOM 0 H CYS A 27 -3.352 -1.963 8.066 1.00 0.00 H new ATOM 0 HA CYS A 27 -3.921 -0.265 10.358 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.833 0.124 8.186 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -1.813 0.762 9.818 1.00 0.00 H new ATOM 0 HG CYS A 27 -0.197 -1.797 8.889 1.00 0.00 H new ATOM 378 N PRO A 28 -4.552 1.950 9.247 1.00 0.00 N ATOM 379 CA PRO A 28 -5.105 3.151 8.628 1.00 0.00 C ATOM 380 C PRO A 28 -4.028 3.969 7.914 1.00 0.00 C ATOM 381 O PRO A 28 -3.997 5.200 7.997 1.00 0.00 O ATOM 382 CB PRO A 28 -5.655 3.913 9.829 1.00 0.00 C ATOM 383 CG PRO A 28 -4.727 3.570 10.945 1.00 0.00 C ATOM 384 CD PRO A 28 -4.217 2.177 10.669 1.00 0.00 C ATOM 0 HA PRO A 28 -5.849 2.933 7.861 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -5.673 4.987 9.643 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -6.678 3.612 10.056 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -3.903 4.281 10.996 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -5.243 3.611 11.904 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -3.144 2.103 10.843 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -4.696 1.441 11.315 1.00 0.00 H new ATOM 392 N SER A 29 -3.132 3.274 7.233 1.00 0.00 N ATOM 393 CA SER A 29 -2.022 3.911 6.547 1.00 0.00 C ATOM 394 C SER A 29 -2.118 3.691 5.043 1.00 0.00 C ATOM 395 O SER A 29 -2.499 2.611 4.587 1.00 0.00 O ATOM 396 CB SER A 29 -0.700 3.358 7.081 1.00 0.00 C ATOM 397 OG SER A 29 -0.849 2.872 8.409 1.00 0.00 O ATOM 0 H SER A 29 -3.154 2.258 7.141 1.00 0.00 H new ATOM 0 HA SER A 29 -2.064 4.984 6.735 1.00 0.00 H new ATOM 0 HB2 SER A 29 -0.350 2.554 6.433 1.00 0.00 H new ATOM 0 HB3 SER A 29 0.060 4.139 7.059 1.00 0.00 H new ATOM 0 HG SER A 29 0.009 2.522 8.728 1.00 0.00 H new ATOM 403 N SER A 30 -1.801 4.728 4.280 1.00 0.00 N ATOM 404 CA SER A 30 -1.864 4.660 2.832 1.00 0.00 C ATOM 405 C SER A 30 -0.509 5.005 2.221 1.00 0.00 C ATOM 406 O SER A 30 0.122 6.001 2.591 1.00 0.00 O ATOM 407 CB SER A 30 -2.939 5.612 2.313 1.00 0.00 C ATOM 408 OG SER A 30 -3.900 5.894 3.316 1.00 0.00 O ATOM 0 H SER A 30 -1.496 5.630 4.645 1.00 0.00 H new ATOM 0 HA SER A 30 -2.122 3.642 2.540 1.00 0.00 H new ATOM 0 HB2 SER A 30 -2.476 6.540 1.978 1.00 0.00 H new ATOM 0 HB3 SER A 30 -3.432 5.171 1.447 1.00 0.00 H new ATOM 0 HG SER A 30 -4.336 6.750 3.120 1.00 0.00 H new ATOM 414 N TYR A 31 -0.047 4.156 1.318 1.00 0.00 N ATOM 415 CA TYR A 31 1.242 4.342 0.672 1.00 0.00 C ATOM 416 C TYR A 31 1.098 4.185 -0.841 1.00 0.00 C ATOM 417 O TYR A 31 -0.002 4.301 -1.384 1.00 0.00 O ATOM 418 CB TYR A 31 2.253 3.324 1.205 1.00 0.00 C ATOM 419 CG TYR A 31 2.534 3.469 2.677 1.00 0.00 C ATOM 420 CD1 TYR A 31 3.315 4.512 3.151 1.00 0.00 C ATOM 421 CD2 TYR A 31 2.013 2.567 3.595 1.00 0.00 C ATOM 422 CE1 TYR A 31 3.572 4.652 4.497 1.00 0.00 C ATOM 423 CE2 TYR A 31 2.266 2.700 4.943 1.00 0.00 C ATOM 424 CZ TYR A 31 3.044 3.743 5.390 1.00 0.00 C ATOM 425 OH TYR A 31 3.297 3.874 6.734 1.00 0.00 O ATOM 0 H TYR A 31 -0.551 3.323 1.013 1.00 0.00 H new ATOM 0 HA TYR A 31 1.601 5.347 0.894 1.00 0.00 H new ATOM 0 HB2 TYR A 31 1.880 2.318 1.012 1.00 0.00 H new ATOM 0 HB3 TYR A 31 3.187 3.429 0.653 1.00 0.00 H new ATOM 0 HD1 TYR A 31 3.728 5.226 2.454 1.00 0.00 H new ATOM 0 HD2 TYR A 31 1.400 1.749 3.247 1.00 0.00 H new ATOM 0 HE1 TYR A 31 4.183 5.469 4.851 1.00 0.00 H new ATOM 0 HE2 TYR A 31 1.856 1.989 5.645 1.00 0.00 H new ATOM 0 HH TYR A 31 2.850 3.152 7.223 1.00 0.00 H new ATOM 435 N HIS A 32 2.182 3.790 -1.483 1.00 0.00 N ATOM 436 CA HIS A 32 2.168 3.433 -2.895 1.00 0.00 C ATOM 437 C HIS A 32 2.968 2.151 -3.071 1.00 0.00 C ATOM 438 O HIS A 32 3.415 1.569 -2.083 1.00 0.00 O ATOM 439 CB HIS A 32 2.775 4.549 -3.751 1.00 0.00 C ATOM 440 CG HIS A 32 1.822 5.650 -4.104 1.00 0.00 C ATOM 441 ND1 HIS A 32 2.001 6.940 -3.654 1.00 0.00 N ATOM 442 CD2 HIS A 32 0.714 5.607 -4.878 1.00 0.00 C ATOM 443 CE1 HIS A 32 1.002 7.648 -4.163 1.00 0.00 C ATOM 444 NE2 HIS A 32 0.198 6.878 -4.912 1.00 0.00 N ATOM 0 H HIS A 32 3.098 3.707 -1.043 1.00 0.00 H new ATOM 0 HA HIS A 32 1.138 3.288 -3.221 1.00 0.00 H new ATOM 0 HB2 HIS A 32 3.624 4.977 -3.218 1.00 0.00 H new ATOM 0 HB3 HIS A 32 3.164 4.113 -4.671 1.00 0.00 H new ATOM 0 HD2 HIS A 32 0.311 4.737 -5.375 1.00 0.00 H new ATOM 0 HE1 HIS A 32 0.855 8.705 -3.997 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -0.638 7.180 -5.412 1.00 0.00 H new ATOM 452 N ILE A 33 3.202 1.734 -4.306 1.00 0.00 N ATOM 453 CA ILE A 33 3.966 0.513 -4.548 1.00 0.00 C ATOM 454 C ILE A 33 5.467 0.754 -4.396 1.00 0.00 C ATOM 455 O ILE A 33 6.252 -0.190 -4.327 1.00 0.00 O ATOM 456 CB ILE A 33 3.680 -0.078 -5.944 1.00 0.00 C ATOM 457 CG1 ILE A 33 4.026 0.929 -7.047 1.00 0.00 C ATOM 458 CG2 ILE A 33 2.223 -0.502 -6.041 1.00 0.00 C ATOM 459 CD1 ILE A 33 4.201 0.300 -8.413 1.00 0.00 C ATOM 0 H ILE A 33 2.881 2.213 -5.147 1.00 0.00 H new ATOM 0 HA ILE A 33 3.643 -0.206 -3.795 1.00 0.00 H new ATOM 0 HB ILE A 33 4.311 -0.956 -6.084 1.00 0.00 H new ATOM 0 HG12 ILE A 33 3.238 1.680 -7.101 1.00 0.00 H new ATOM 0 HG13 ILE A 33 4.945 1.450 -6.776 1.00 0.00 H new ATOM 0 HG21 ILE A 33 2.030 -0.918 -7.030 1.00 0.00 H new ATOM 0 HG22 ILE A 33 2.012 -1.256 -5.283 1.00 0.00 H new ATOM 0 HG23 ILE A 33 1.581 0.364 -5.880 1.00 0.00 H new ATOM 0 HD11 ILE A 33 4.444 1.074 -9.141 1.00 0.00 H new ATOM 0 HD12 ILE A 33 5.009 -0.431 -8.376 1.00 0.00 H new ATOM 0 HD13 ILE A 33 3.276 -0.196 -8.706 1.00 0.00 H new ATOM 470 N HIS A 34 5.856 2.019 -4.310 1.00 0.00 N ATOM 471 CA HIS A 34 7.260 2.377 -4.155 1.00 0.00 C ATOM 472 C HIS A 34 7.459 3.296 -2.954 1.00 0.00 C ATOM 473 O HIS A 34 8.516 3.912 -2.794 1.00 0.00 O ATOM 474 CB HIS A 34 7.803 3.050 -5.425 1.00 0.00 C ATOM 475 CG HIS A 34 6.805 3.897 -6.167 1.00 0.00 C ATOM 476 ND1 HIS A 34 5.981 4.875 -5.709 1.00 0.00 N flip ATOM 477 CD2 HIS A 34 6.609 3.747 -7.519 1.00 0.00 C flip ATOM 478 CE1 HIS A 34 5.268 5.329 -6.788 1.00 0.00 C flip ATOM 479 NE2 HIS A 34 5.677 4.624 -7.851 1.00 0.00 N flip ATOM 0 H HIS A 34 5.219 2.815 -4.345 1.00 0.00 H new ATOM 0 HA HIS A 34 7.816 1.455 -3.986 1.00 0.00 H new ATOM 0 HB2 HIS A 34 8.656 3.672 -5.153 1.00 0.00 H new ATOM 0 HB3 HIS A 34 8.174 2.277 -6.098 1.00 0.00 H new ATOM 0 HD1 HIS A 34 5.907 5.207 -4.748 1.00 0.00 H new ATOM 0 HD2 HIS A 34 7.113 3.054 -8.176 1.00 0.00 H new ATOM 0 HE1 HIS A 34 4.519 6.107 -6.782 1.00 0.00 H new ATOM 487 N CYS A 35 6.449 3.375 -2.101 1.00 0.00 N ATOM 488 CA CYS A 35 6.518 4.218 -0.918 1.00 0.00 C ATOM 489 C CYS A 35 6.521 3.366 0.347 1.00 0.00 C ATOM 490 O CYS A 35 6.065 3.782 1.412 1.00 0.00 O ATOM 491 CB CYS A 35 5.374 5.232 -0.937 1.00 0.00 C ATOM 492 SG CYS A 35 5.219 6.062 -2.554 1.00 0.00 S ATOM 0 H CYS A 35 5.572 2.865 -2.206 1.00 0.00 H new ATOM 0 HA CYS A 35 7.453 4.778 -0.922 1.00 0.00 H new ATOM 0 HB2 CYS A 35 4.438 4.727 -0.698 1.00 0.00 H new ATOM 0 HB3 CYS A 35 5.540 5.979 -0.161 1.00 0.00 H new ATOM 0 HG CYS A 35 4.888 7.306 -2.373 1.00 0.00 H new ATOM 497 N LEU A 36 7.168 2.223 0.228 1.00 0.00 N ATOM 498 CA LEU A 36 7.441 1.357 1.361 1.00 0.00 C ATOM 499 C LEU A 36 8.935 1.086 1.399 1.00 0.00 C ATOM 500 O LEU A 36 9.689 1.706 0.646 1.00 0.00 O ATOM 501 CB LEU A 36 6.672 0.040 1.243 1.00 0.00 C ATOM 502 CG LEU A 36 5.536 0.038 0.225 1.00 0.00 C ATOM 503 CD1 LEU A 36 5.492 -1.284 -0.519 1.00 0.00 C ATOM 504 CD2 LEU A 36 4.212 0.307 0.915 1.00 0.00 C ATOM 0 H LEU A 36 7.521 1.867 -0.660 1.00 0.00 H new ATOM 0 HA LEU A 36 7.118 1.846 2.280 1.00 0.00 H new ATOM 0 HB2 LEU A 36 7.375 -0.750 0.980 1.00 0.00 H new ATOM 0 HB3 LEU A 36 6.262 -0.211 2.221 1.00 0.00 H new ATOM 0 HG LEU A 36 5.716 0.832 -0.500 1.00 0.00 H new ATOM 0 HD11 LEU A 36 4.676 -1.268 -1.241 1.00 0.00 H new ATOM 0 HD12 LEU A 36 6.436 -1.439 -1.042 1.00 0.00 H new ATOM 0 HD13 LEU A 36 5.333 -2.096 0.191 1.00 0.00 H new ATOM 0 HD21 LEU A 36 3.410 0.303 0.177 1.00 0.00 H new ATOM 0 HD22 LEU A 36 4.025 -0.468 1.659 1.00 0.00 H new ATOM 0 HD23 LEU A 36 4.248 1.280 1.406 1.00 0.00 H new ATOM 516 N ASN A 37 9.361 0.110 2.182 1.00 0.00 N ATOM 517 CA ASN A 37 10.769 -0.258 2.194 1.00 0.00 C ATOM 518 C ASN A 37 11.102 -1.126 0.977 1.00 0.00 C ATOM 519 O ASN A 37 11.840 -0.682 0.097 1.00 0.00 O ATOM 520 CB ASN A 37 11.162 -0.952 3.503 1.00 0.00 C ATOM 521 CG ASN A 37 12.451 -0.400 4.080 1.00 0.00 C ATOM 522 OD1 ASN A 37 12.646 0.815 4.145 1.00 0.00 O ATOM 523 ND2 ASN A 37 13.337 -1.285 4.506 1.00 0.00 N ATOM 0 H ASN A 37 8.766 -0.434 2.807 1.00 0.00 H new ATOM 0 HA ASN A 37 11.358 0.657 2.133 1.00 0.00 H new ATOM 0 HB2 ASN A 37 10.360 -0.832 4.231 1.00 0.00 H new ATOM 0 HB3 ASN A 37 11.274 -2.022 3.326 1.00 0.00 H new ATOM 0 HD21 ASN A 37 14.221 -0.970 4.906 1.00 0.00 H new ATOM 0 HD22 ASN A 37 13.137 -2.283 4.434 1.00 0.00 H new ATOM 530 N PRO A 38 10.480 -2.315 0.827 1.00 0.00 N ATOM 531 CA PRO A 38 10.647 -3.134 -0.366 1.00 0.00 C ATOM 532 C PRO A 38 9.641 -2.755 -1.460 1.00 0.00 C ATOM 533 O PRO A 38 8.429 -2.868 -1.266 1.00 0.00 O ATOM 534 CB PRO A 38 10.379 -4.543 0.161 1.00 0.00 C ATOM 535 CG PRO A 38 9.418 -4.363 1.296 1.00 0.00 C ATOM 536 CD PRO A 38 9.505 -2.924 1.748 1.00 0.00 C ATOM 0 HA PRO A 38 11.625 -3.017 -0.832 1.00 0.00 H new ATOM 0 HB2 PRO A 38 9.956 -5.180 -0.616 1.00 0.00 H new ATOM 0 HB3 PRO A 38 11.300 -5.019 0.497 1.00 0.00 H new ATOM 0 HG2 PRO A 38 8.403 -4.604 0.980 1.00 0.00 H new ATOM 0 HG3 PRO A 38 9.664 -5.037 2.116 1.00 0.00 H new ATOM 0 HD2 PRO A 38 8.536 -2.428 1.687 1.00 0.00 H new ATOM 0 HD3 PRO A 38 9.836 -2.851 2.784 1.00 0.00 H new ATOM 544 N PRO A 39 10.122 -2.213 -2.586 1.00 0.00 N ATOM 545 CA PRO A 39 9.249 -1.734 -3.662 1.00 0.00 C ATOM 546 C PRO A 39 8.597 -2.873 -4.447 1.00 0.00 C ATOM 547 O PRO A 39 9.253 -3.852 -4.809 1.00 0.00 O ATOM 548 CB PRO A 39 10.196 -0.935 -4.561 1.00 0.00 C ATOM 549 CG PRO A 39 11.546 -1.508 -4.307 1.00 0.00 C ATOM 550 CD PRO A 39 11.547 -1.959 -2.872 1.00 0.00 C ATOM 0 HA PRO A 39 8.414 -1.151 -3.273 1.00 0.00 H new ATOM 0 HB2 PRO A 39 9.918 -1.031 -5.611 1.00 0.00 H new ATOM 0 HB3 PRO A 39 10.167 0.127 -4.319 1.00 0.00 H new ATOM 0 HG2 PRO A 39 11.747 -2.343 -4.978 1.00 0.00 H new ATOM 0 HG3 PRO A 39 12.324 -0.765 -4.482 1.00 0.00 H new ATOM 0 HD2 PRO A 39 12.150 -2.857 -2.735 1.00 0.00 H new ATOM 0 HD3 PRO A 39 11.958 -1.195 -2.212 1.00 0.00 H new ATOM 558 N LEU A 40 7.310 -2.718 -4.735 1.00 0.00 N ATOM 559 CA LEU A 40 6.576 -3.693 -5.531 1.00 0.00 C ATOM 560 C LEU A 40 6.443 -3.190 -6.964 1.00 0.00 C ATOM 561 O LEU A 40 6.169 -2.013 -7.187 1.00 0.00 O ATOM 562 CB LEU A 40 5.185 -3.953 -4.942 1.00 0.00 C ATOM 563 CG LEU A 40 4.958 -3.424 -3.526 1.00 0.00 C ATOM 564 CD1 LEU A 40 3.541 -2.895 -3.377 1.00 0.00 C ATOM 565 CD2 LEU A 40 5.229 -4.509 -2.498 1.00 0.00 C ATOM 0 H LEU A 40 6.751 -1.922 -4.427 1.00 0.00 H new ATOM 0 HA LEU A 40 7.131 -4.631 -5.520 1.00 0.00 H new ATOM 0 HB2 LEU A 40 4.441 -3.505 -5.601 1.00 0.00 H new ATOM 0 HB3 LEU A 40 5.005 -5.028 -4.942 1.00 0.00 H new ATOM 0 HG LEU A 40 5.655 -2.604 -3.352 1.00 0.00 H new ATOM 0 HD11 LEU A 40 3.397 -2.522 -2.363 1.00 0.00 H new ATOM 0 HD12 LEU A 40 3.378 -2.085 -4.088 1.00 0.00 H new ATOM 0 HD13 LEU A 40 2.830 -3.698 -3.573 1.00 0.00 H new ATOM 0 HD21 LEU A 40 5.062 -4.112 -1.497 1.00 0.00 H new ATOM 0 HD22 LEU A 40 4.558 -5.350 -2.671 1.00 0.00 H new ATOM 0 HD23 LEU A 40 6.262 -4.845 -2.587 1.00 0.00 H new ATOM 577 N PRO A 41 6.718 -4.048 -7.954 1.00 0.00 N ATOM 578 CA PRO A 41 6.695 -3.650 -9.364 1.00 0.00 C ATOM 579 C PRO A 41 5.276 -3.521 -9.919 1.00 0.00 C ATOM 580 O PRO A 41 5.024 -2.724 -10.822 1.00 0.00 O ATOM 581 CB PRO A 41 7.442 -4.786 -10.061 1.00 0.00 C ATOM 582 CG PRO A 41 7.236 -5.973 -9.184 1.00 0.00 C ATOM 583 CD PRO A 41 7.161 -5.445 -7.776 1.00 0.00 C ATOM 0 HA PRO A 41 7.142 -2.667 -9.515 1.00 0.00 H new ATOM 0 HB2 PRO A 41 7.049 -4.961 -11.063 1.00 0.00 H new ATOM 0 HB3 PRO A 41 8.501 -4.554 -10.170 1.00 0.00 H new ATOM 0 HG2 PRO A 41 6.321 -6.501 -9.451 1.00 0.00 H new ATOM 0 HG3 PRO A 41 8.056 -6.683 -9.291 1.00 0.00 H new ATOM 0 HD2 PRO A 41 6.456 -6.015 -7.171 1.00 0.00 H new ATOM 0 HD3 PRO A 41 8.128 -5.499 -7.275 1.00 0.00 H new ATOM 591 N GLU A 42 4.357 -4.309 -9.378 1.00 0.00 N ATOM 592 CA GLU A 42 2.973 -4.295 -9.828 1.00 0.00 C ATOM 593 C GLU A 42 2.047 -3.925 -8.678 1.00 0.00 C ATOM 594 O GLU A 42 2.313 -4.265 -7.524 1.00 0.00 O ATOM 595 CB GLU A 42 2.576 -5.656 -10.413 1.00 0.00 C ATOM 596 CG GLU A 42 3.609 -6.754 -10.197 1.00 0.00 C ATOM 597 CD GLU A 42 3.382 -7.519 -8.911 1.00 0.00 C ATOM 598 OE1 GLU A 42 2.226 -7.926 -8.651 1.00 0.00 O ATOM 599 OE2 GLU A 42 4.347 -7.711 -8.147 1.00 0.00 O ATOM 0 H GLU A 42 4.547 -4.969 -8.624 1.00 0.00 H new ATOM 0 HA GLU A 42 2.877 -3.544 -10.612 1.00 0.00 H new ATOM 0 HB2 GLU A 42 1.632 -5.969 -9.968 1.00 0.00 H new ATOM 0 HB3 GLU A 42 2.402 -5.542 -11.483 1.00 0.00 H new ATOM 0 HG2 GLU A 42 3.579 -7.447 -11.038 1.00 0.00 H new ATOM 0 HG3 GLU A 42 4.606 -6.313 -10.182 1.00 0.00 H new ATOM 606 N ILE A 43 0.985 -3.194 -8.988 1.00 0.00 N ATOM 607 CA ILE A 43 0.048 -2.746 -7.969 1.00 0.00 C ATOM 608 C ILE A 43 -0.884 -3.883 -7.538 1.00 0.00 C ATOM 609 O ILE A 43 -1.589 -4.482 -8.358 1.00 0.00 O ATOM 610 CB ILE A 43 -0.790 -1.527 -8.443 1.00 0.00 C ATOM 611 CG1 ILE A 43 -1.665 -1.888 -9.645 1.00 0.00 C ATOM 612 CG2 ILE A 43 0.119 -0.356 -8.790 1.00 0.00 C ATOM 613 CD1 ILE A 43 -3.113 -1.488 -9.474 1.00 0.00 C ATOM 0 H ILE A 43 0.752 -2.899 -9.936 1.00 0.00 H new ATOM 0 HA ILE A 43 0.644 -2.432 -7.112 1.00 0.00 H new ATOM 0 HB ILE A 43 -1.445 -1.235 -7.622 1.00 0.00 H new ATOM 0 HG12 ILE A 43 -1.264 -1.403 -10.535 1.00 0.00 H new ATOM 0 HG13 ILE A 43 -1.610 -2.963 -9.815 1.00 0.00 H new ATOM 0 HG21 ILE A 43 -0.486 0.489 -9.120 1.00 0.00 H new ATOM 0 HG22 ILE A 43 0.694 -0.069 -7.910 1.00 0.00 H new ATOM 0 HG23 ILE A 43 0.800 -0.649 -9.589 1.00 0.00 H new ATOM 0 HD11 ILE A 43 -3.677 -1.773 -10.362 1.00 0.00 H new ATOM 0 HD12 ILE A 43 -3.529 -1.993 -8.602 1.00 0.00 H new ATOM 0 HD13 ILE A 43 -3.178 -0.409 -9.334 1.00 0.00 H new ATOM 624 N PRO A 44 -0.866 -4.223 -6.244 1.00 0.00 N ATOM 625 CA PRO A 44 -1.709 -5.274 -5.682 1.00 0.00 C ATOM 626 C PRO A 44 -3.147 -4.794 -5.523 1.00 0.00 C ATOM 627 O PRO A 44 -3.476 -4.095 -4.563 1.00 0.00 O ATOM 628 CB PRO A 44 -1.081 -5.561 -4.305 1.00 0.00 C ATOM 629 CG PRO A 44 0.174 -4.751 -4.249 1.00 0.00 C ATOM 630 CD PRO A 44 -0.010 -3.623 -5.220 1.00 0.00 C ATOM 0 HA PRO A 44 -1.752 -6.157 -6.320 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -1.761 -5.283 -3.500 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -0.866 -6.623 -4.188 1.00 0.00 H new ATOM 0 HG2 PRO A 44 0.348 -4.373 -3.242 1.00 0.00 H new ATOM 0 HG3 PRO A 44 1.040 -5.357 -4.516 1.00 0.00 H new ATOM 0 HD2 PRO A 44 -0.481 -2.758 -4.753 1.00 0.00 H new ATOM 0 HD3 PRO A 44 0.940 -3.284 -5.633 1.00 0.00 H new ATOM 638 N ASN A 45 -3.975 -5.085 -6.513 1.00 0.00 N ATOM 639 CA ASN A 45 -5.349 -4.607 -6.510 1.00 0.00 C ATOM 640 C ASN A 45 -6.252 -5.554 -5.733 1.00 0.00 C ATOM 641 O ASN A 45 -6.390 -6.727 -6.078 1.00 0.00 O ATOM 642 CB ASN A 45 -5.869 -4.435 -7.936 1.00 0.00 C ATOM 643 CG ASN A 45 -6.868 -3.302 -8.041 1.00 0.00 C ATOM 644 OD1 ASN A 45 -6.496 -2.144 -8.234 1.00 0.00 O ATOM 645 ND2 ASN A 45 -8.147 -3.627 -7.923 1.00 0.00 N ATOM 0 H ASN A 45 -3.722 -5.647 -7.326 1.00 0.00 H new ATOM 0 HA ASN A 45 -5.361 -3.635 -6.017 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -5.032 -4.244 -8.607 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -6.336 -5.363 -8.266 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -8.865 -2.906 -7.992 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -8.414 -4.599 -7.764 1.00 0.00 H new ATOM 652 N GLY A 46 -6.816 -5.047 -4.651 1.00 0.00 N ATOM 653 CA GLY A 46 -7.657 -5.853 -3.791 1.00 0.00 C ATOM 654 C GLY A 46 -7.509 -5.447 -2.344 1.00 0.00 C ATOM 655 O GLY A 46 -7.751 -4.294 -1.992 1.00 0.00 O ATOM 0 H GLY A 46 -6.705 -4.079 -4.349 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -8.698 -5.749 -4.096 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -7.395 -6.905 -3.905 1.00 0.00 H new ATOM 659 N GLU A 47 -7.003 -6.357 -1.529 1.00 0.00 N ATOM 660 CA GLU A 47 -6.707 -6.055 -0.140 1.00 0.00 C ATOM 661 C GLU A 47 -5.222 -6.247 0.120 1.00 0.00 C ATOM 662 O GLU A 47 -4.751 -7.378 0.255 1.00 0.00 O ATOM 663 CB GLU A 47 -7.515 -6.952 0.798 1.00 0.00 C ATOM 664 CG GLU A 47 -9.006 -6.670 0.784 1.00 0.00 C ATOM 665 CD GLU A 47 -9.763 -7.574 -0.167 1.00 0.00 C ATOM 666 OE1 GLU A 47 -9.439 -8.781 -0.240 1.00 0.00 O ATOM 667 OE2 GLU A 47 -10.690 -7.084 -0.846 1.00 0.00 O ATOM 0 H GLU A 47 -6.788 -7.314 -1.807 1.00 0.00 H new ATOM 0 HA GLU A 47 -6.982 -5.018 0.054 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -7.349 -7.993 0.522 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -7.141 -6.829 1.814 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -9.404 -6.794 1.791 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -9.172 -5.631 0.501 1.00 0.00 H new ATOM 674 N TRP A 48 -4.486 -5.150 0.178 1.00 0.00 N ATOM 675 CA TRP A 48 -3.061 -5.209 0.428 1.00 0.00 C ATOM 676 C TRP A 48 -2.778 -4.682 1.832 1.00 0.00 C ATOM 677 O TRP A 48 -3.559 -3.898 2.375 1.00 0.00 O ATOM 678 CB TRP A 48 -2.311 -4.404 -0.651 1.00 0.00 C ATOM 679 CG TRP A 48 -0.896 -4.065 -0.293 1.00 0.00 C ATOM 680 CD1 TRP A 48 0.231 -4.769 -0.603 1.00 0.00 C ATOM 681 CD2 TRP A 48 -0.466 -2.929 0.455 1.00 0.00 C ATOM 682 NE1 TRP A 48 1.336 -4.138 -0.081 1.00 0.00 N ATOM 683 CE2 TRP A 48 0.930 -3.004 0.576 1.00 0.00 C ATOM 684 CE3 TRP A 48 -1.137 -1.857 1.034 1.00 0.00 C ATOM 685 CZ2 TRP A 48 1.667 -2.046 1.267 1.00 0.00 C ATOM 686 CZ3 TRP A 48 -0.413 -0.910 1.714 1.00 0.00 C ATOM 687 CH2 TRP A 48 0.978 -1.004 1.828 1.00 0.00 C ATOM 0 H TRP A 48 -4.855 -4.207 0.055 1.00 0.00 H new ATOM 0 HA TRP A 48 -2.707 -6.239 0.375 1.00 0.00 H new ATOM 0 HB2 TRP A 48 -2.312 -4.974 -1.580 1.00 0.00 H new ATOM 0 HB3 TRP A 48 -2.856 -3.480 -0.844 1.00 0.00 H new ATOM 0 HD1 TRP A 48 0.252 -5.686 -1.174 1.00 0.00 H new ATOM 0 HE1 TRP A 48 2.300 -4.460 -0.168 1.00 0.00 H new ATOM 0 HE3 TRP A 48 -2.210 -1.771 0.950 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 2.741 -2.122 1.357 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 -0.927 -0.077 2.170 1.00 0.00 H new ATOM 0 HH2 TRP A 48 1.518 -0.241 2.368 1.00 0.00 H new ATOM 698 N LEU A 49 -1.700 -5.158 2.436 1.00 0.00 N ATOM 699 CA LEU A 49 -1.323 -4.749 3.781 1.00 0.00 C ATOM 700 C LEU A 49 0.170 -4.428 3.809 1.00 0.00 C ATOM 701 O LEU A 49 0.908 -4.927 2.957 1.00 0.00 O ATOM 702 CB LEU A 49 -1.653 -5.868 4.779 1.00 0.00 C ATOM 703 CG LEU A 49 -2.774 -6.822 4.345 1.00 0.00 C ATOM 704 CD1 LEU A 49 -2.427 -8.257 4.697 1.00 0.00 C ATOM 705 CD2 LEU A 49 -4.092 -6.424 4.988 1.00 0.00 C ATOM 0 H LEU A 49 -1.065 -5.834 2.011 1.00 0.00 H new ATOM 0 HA LEU A 49 -1.884 -3.859 4.066 1.00 0.00 H new ATOM 0 HB2 LEU A 49 -0.750 -6.452 4.957 1.00 0.00 H new ATOM 0 HB3 LEU A 49 -1.932 -5.414 5.730 1.00 0.00 H new ATOM 0 HG LEU A 49 -2.880 -6.751 3.263 1.00 0.00 H new ATOM 0 HD11 LEU A 49 -3.236 -8.915 4.380 1.00 0.00 H new ATOM 0 HD12 LEU A 49 -1.506 -8.544 4.189 1.00 0.00 H new ATOM 0 HD13 LEU A 49 -2.290 -8.344 5.775 1.00 0.00 H new ATOM 0 HD21 LEU A 49 -4.875 -7.112 4.669 1.00 0.00 H new ATOM 0 HD22 LEU A 49 -3.994 -6.464 6.073 1.00 0.00 H new ATOM 0 HD23 LEU A 49 -4.353 -5.410 4.684 1.00 0.00 H new ATOM 717 N CYS A 50 0.602 -3.549 4.731 1.00 0.00 N ATOM 718 CA CYS A 50 2.014 -3.147 4.813 1.00 0.00 C ATOM 719 C CYS A 50 2.939 -4.369 4.753 1.00 0.00 C ATOM 720 O CYS A 50 2.517 -5.488 5.059 1.00 0.00 O ATOM 721 CB CYS A 50 2.312 -2.365 6.108 1.00 0.00 C ATOM 722 SG CYS A 50 0.975 -1.288 6.721 1.00 0.00 S ATOM 0 H CYS A 50 -0.003 -3.108 5.424 1.00 0.00 H new ATOM 0 HA CYS A 50 2.202 -2.500 3.956 1.00 0.00 H new ATOM 0 HB2 CYS A 50 2.562 -3.081 6.891 1.00 0.00 H new ATOM 0 HB3 CYS A 50 3.198 -1.752 5.942 1.00 0.00 H new ATOM 0 HG CYS A 50 -0.135 -1.963 6.778 1.00 0.00 H new ATOM 727 N PRO A 51 4.223 -4.169 4.392 1.00 0.00 N ATOM 728 CA PRO A 51 5.219 -5.255 4.296 1.00 0.00 C ATOM 729 C PRO A 51 5.554 -5.894 5.652 1.00 0.00 C ATOM 730 O PRO A 51 6.656 -6.401 5.863 1.00 0.00 O ATOM 731 CB PRO A 51 6.457 -4.562 3.714 1.00 0.00 C ATOM 732 CG PRO A 51 5.960 -3.279 3.142 1.00 0.00 C ATOM 733 CD PRO A 51 4.801 -2.875 4.002 1.00 0.00 C ATOM 0 HA PRO A 51 4.844 -6.079 3.689 1.00 0.00 H new ATOM 0 HB2 PRO A 51 7.207 -4.384 4.485 1.00 0.00 H new ATOM 0 HB3 PRO A 51 6.928 -5.178 2.948 1.00 0.00 H new ATOM 0 HG2 PRO A 51 6.740 -2.517 3.152 1.00 0.00 H new ATOM 0 HG3 PRO A 51 5.652 -3.406 2.104 1.00 0.00 H new ATOM 0 HD2 PRO A 51 5.122 -2.297 4.869 1.00 0.00 H new ATOM 0 HD3 PRO A 51 4.086 -2.260 3.455 1.00 0.00 H new ATOM 741 N ARG A 52 4.550 -5.969 6.508 1.00 0.00 N ATOM 742 CA ARG A 52 4.638 -6.663 7.783 1.00 0.00 C ATOM 743 C ARG A 52 3.312 -7.372 8.044 1.00 0.00 C ATOM 744 O ARG A 52 3.277 -8.569 8.322 1.00 0.00 O ATOM 745 CB ARG A 52 4.955 -5.693 8.930 1.00 0.00 C ATOM 746 CG ARG A 52 5.079 -4.238 8.505 1.00 0.00 C ATOM 747 CD ARG A 52 4.530 -3.299 9.563 1.00 0.00 C ATOM 748 NE ARG A 52 3.653 -2.280 8.992 1.00 0.00 N ATOM 749 CZ ARG A 52 3.501 -1.057 9.495 1.00 0.00 C ATOM 750 NH1 ARG A 52 4.193 -0.685 10.570 1.00 0.00 N ATOM 751 NH2 ARG A 52 2.664 -0.207 8.913 1.00 0.00 N ATOM 0 H ARG A 52 3.639 -5.545 6.336 1.00 0.00 H new ATOM 0 HA ARG A 52 5.451 -7.388 7.736 1.00 0.00 H new ATOM 0 HB2 ARG A 52 4.172 -5.773 9.684 1.00 0.00 H new ATOM 0 HB3 ARG A 52 5.887 -6.001 9.404 1.00 0.00 H new ATOM 0 HG2 ARG A 52 6.126 -4.002 8.316 1.00 0.00 H new ATOM 0 HG3 ARG A 52 4.543 -4.085 7.568 1.00 0.00 H new ATOM 0 HD2 ARG A 52 3.980 -3.874 10.307 1.00 0.00 H new ATOM 0 HD3 ARG A 52 5.357 -2.815 10.082 1.00 0.00 H new ATOM 0 HE ARG A 52 3.123 -2.521 8.154 1.00 0.00 H new ATOM 0 HH11 ARG A 52 4.842 -1.338 11.010 1.00 0.00 H new ATOM 0 HH12 ARG A 52 4.075 0.253 10.953 1.00 0.00 H new ATOM 0 HH21 ARG A 52 2.141 -0.492 8.085 1.00 0.00 H new ATOM 0 HH22 ARG A 52 2.543 0.731 9.294 1.00 0.00 H new ATOM 765 N CYS A 53 2.223 -6.633 7.844 1.00 0.00 N ATOM 766 CA CYS A 53 0.869 -7.154 7.978 1.00 0.00 C ATOM 767 C CYS A 53 0.536 -8.126 6.846 1.00 0.00 C ATOM 768 O CYS A 53 -0.306 -9.012 6.996 1.00 0.00 O ATOM 769 CB CYS A 53 -0.079 -5.960 7.979 1.00 0.00 C ATOM 770 SG CYS A 53 0.782 -4.449 8.499 1.00 0.00 S ATOM 0 H CYS A 53 2.258 -5.648 7.582 1.00 0.00 H new ATOM 0 HA CYS A 53 0.769 -7.717 8.906 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -0.496 -5.821 6.981 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -0.916 -6.156 8.650 1.00 0.00 H new ATOM 0 HG CYS A 53 0.538 -3.496 7.649 1.00 0.00 H new