USER MOD reduce.3.24.130724 H: found=0, std=0, add=337, rem=0, adj=13 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 24 CYS SG : rot -162:sc= 4.24 USER MOD Set 1.2: A 26 THR OG1 : rot 71:sc= 1.22 USER MOD Set 1.3: A 27 CYS SG : rot 131:sc= 0.746 USER MOD Set 1.4: A 50 CYS SG : rot -51:sc= -3.73! USER MOD Set 1.5: A 53 CYS SG : rot 158:sc= 0.683 USER MOD Set 2.1: A 12 CYS SG : rot -172:sc= -1.93! USER MOD Set 2.2: A 15 CYS SG : rot 152:sc= 0.942 USER MOD Set 2.3: A 32 HIS : no HD1:sc= -4.76! C(o=-13!,f=-14!) USER MOD Set 2.4: A 34 HIS : no HD1:sc= 0 X(o=-13,f=-13) USER MOD Set 2.5: A 35 CYS SG : rot -110:sc= -6.97! USER MOD Set 3.1: A 8 HIS : no HD1:sc= -9.26! C(o=-8.8!,f=-19!) USER MOD Set 3.2: A 30 SER OG : rot -56:sc= 0.483 USER MOD Single : A 9 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ -145:sc= 1.27 (180deg=0.194) USER MOD Single : A 23 CYS SG : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0.0751 USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 45 ASN : amide:sc=-0.00888 K(o=-0.0089,f=-0.94) USER MOD ----------------------------------------------------------------- ATOM 90 N HIS A 8 -8.043 4.693 4.859 1.00 0.00 N ATOM 91 CA HIS A 8 -6.746 5.286 4.637 1.00 0.00 C ATOM 92 C HIS A 8 -6.865 6.751 4.258 1.00 0.00 C ATOM 93 O HIS A 8 -7.879 7.192 3.711 1.00 0.00 O ATOM 94 CB HIS A 8 -6.002 4.523 3.548 1.00 0.00 C ATOM 95 CG HIS A 8 -5.160 3.410 4.075 1.00 0.00 C ATOM 96 ND1 HIS A 8 -3.804 3.412 3.906 1.00 0.00 N ATOM 97 CD2 HIS A 8 -5.516 2.288 4.746 1.00 0.00 C ATOM 98 CE1 HIS A 8 -3.367 2.304 4.467 1.00 0.00 C ATOM 99 NE2 HIS A 8 -4.368 1.593 4.990 1.00 0.00 N ATOM 0 HA HIS A 8 -6.184 5.224 5.569 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -6.725 4.118 2.840 1.00 0.00 H new ATOM 0 HB3 HIS A 8 -5.369 5.218 2.996 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -6.516 1.999 5.033 1.00 0.00 H new ATOM 0 HE1 HIS A 8 -2.329 2.008 4.500 1.00 0.00 H new ATOM 0 HE2 HIS A 8 -4.290 0.701 5.478 1.00 0.00 H new ATOM 107 N MET A 9 -5.807 7.487 4.550 1.00 0.00 N ATOM 108 CA MET A 9 -5.728 8.912 4.248 1.00 0.00 C ATOM 109 C MET A 9 -5.588 9.149 2.746 1.00 0.00 C ATOM 110 O MET A 9 -5.546 8.203 1.958 1.00 0.00 O ATOM 111 CB MET A 9 -4.544 9.539 4.991 1.00 0.00 C ATOM 112 CG MET A 9 -4.664 9.460 6.504 1.00 0.00 C ATOM 113 SD MET A 9 -5.402 10.942 7.223 1.00 0.00 S ATOM 114 CE MET A 9 -6.489 10.217 8.446 1.00 0.00 C ATOM 0 H MET A 9 -4.973 7.115 5.005 1.00 0.00 H new ATOM 0 HA MET A 9 -6.653 9.383 4.581 1.00 0.00 H new ATOM 0 HB2 MET A 9 -3.626 9.040 4.681 1.00 0.00 H new ATOM 0 HB3 MET A 9 -4.453 10.584 4.696 1.00 0.00 H new ATOM 0 HG2 MET A 9 -5.267 8.592 6.772 1.00 0.00 H new ATOM 0 HG3 MET A 9 -3.675 9.306 6.935 1.00 0.00 H new ATOM 0 HE1 MET A 9 -7.018 11.008 8.977 1.00 0.00 H new ATOM 0 HE2 MET A 9 -7.210 9.566 7.952 1.00 0.00 H new ATOM 0 HE3 MET A 9 -5.901 9.634 9.155 1.00 0.00 H new ATOM 124 N GLU A 10 -5.635 10.411 2.348 1.00 0.00 N ATOM 125 CA GLU A 10 -5.639 10.768 0.934 1.00 0.00 C ATOM 126 C GLU A 10 -4.291 11.340 0.492 1.00 0.00 C ATOM 127 O GLU A 10 -4.135 11.770 -0.652 1.00 0.00 O ATOM 128 CB GLU A 10 -6.748 11.788 0.658 1.00 0.00 C ATOM 129 CG GLU A 10 -6.632 13.062 1.483 1.00 0.00 C ATOM 130 CD GLU A 10 -7.349 12.958 2.813 1.00 0.00 C ATOM 131 OE1 GLU A 10 -6.759 12.417 3.772 1.00 0.00 O ATOM 132 OE2 GLU A 10 -8.509 13.404 2.903 1.00 0.00 O ATOM 0 H GLU A 10 -5.671 11.208 2.984 1.00 0.00 H new ATOM 0 HA GLU A 10 -5.822 9.859 0.362 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -6.733 12.049 -0.400 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -7.714 11.324 0.858 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -5.579 13.283 1.658 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -7.044 13.897 0.916 1.00 0.00 H new ATOM 139 N PHE A 11 -3.340 11.413 1.414 1.00 0.00 N ATOM 140 CA PHE A 11 -2.049 12.028 1.115 1.00 0.00 C ATOM 141 C PHE A 11 -0.891 11.083 1.406 1.00 0.00 C ATOM 142 O PHE A 11 0.189 11.510 1.805 1.00 0.00 O ATOM 143 CB PHE A 11 -1.876 13.332 1.899 1.00 0.00 C ATOM 144 CG PHE A 11 -2.067 13.198 3.386 1.00 0.00 C ATOM 145 CD1 PHE A 11 -3.336 13.225 3.947 1.00 0.00 C ATOM 146 CD2 PHE A 11 -0.972 13.053 4.221 1.00 0.00 C ATOM 147 CE1 PHE A 11 -3.503 13.109 5.314 1.00 0.00 C ATOM 148 CE2 PHE A 11 -1.135 12.935 5.587 1.00 0.00 C ATOM 149 CZ PHE A 11 -2.403 12.962 6.133 1.00 0.00 C ATOM 0 H PHE A 11 -3.434 11.059 2.366 1.00 0.00 H new ATOM 0 HA PHE A 11 -2.037 12.251 0.048 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -0.878 13.726 1.708 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -2.586 14.066 1.519 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -4.201 13.338 3.310 1.00 0.00 H new ATOM 0 HD2 PHE A 11 0.022 13.032 3.799 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -4.495 13.133 5.741 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -0.273 12.822 6.227 1.00 0.00 H new ATOM 0 HZ PHE A 11 -2.533 12.868 7.201 1.00 0.00 H new ATOM 159 N CYS A 12 -1.106 9.812 1.123 1.00 0.00 N ATOM 160 CA CYS A 12 -0.091 8.779 1.316 1.00 0.00 C ATOM 161 C CYS A 12 0.538 8.901 2.709 1.00 0.00 C ATOM 162 O CYS A 12 -0.128 8.680 3.722 1.00 0.00 O ATOM 163 CB CYS A 12 0.976 8.858 0.199 1.00 0.00 C ATOM 164 SG CYS A 12 2.292 7.614 0.312 1.00 0.00 S ATOM 0 H CYS A 12 -1.989 9.460 0.752 1.00 0.00 H new ATOM 0 HA CYS A 12 -0.565 7.799 1.253 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.480 8.754 -0.766 1.00 0.00 H new ATOM 0 HB3 CYS A 12 1.430 9.849 0.219 1.00 0.00 H new ATOM 0 HG CYS A 12 3.211 7.873 -0.570 1.00 0.00 H new ATOM 170 N ARG A 13 1.788 9.335 2.743 1.00 0.00 N ATOM 171 CA ARG A 13 2.523 9.542 3.979 1.00 0.00 C ATOM 172 C ARG A 13 3.897 10.060 3.617 1.00 0.00 C ATOM 173 O ARG A 13 4.296 11.156 4.001 1.00 0.00 O ATOM 174 CB ARG A 13 2.655 8.228 4.753 1.00 0.00 C ATOM 175 CG ARG A 13 3.136 8.397 6.184 1.00 0.00 C ATOM 176 CD ARG A 13 2.471 7.398 7.111 1.00 0.00 C ATOM 177 NE ARG A 13 1.016 7.430 6.994 1.00 0.00 N ATOM 178 CZ ARG A 13 0.198 7.819 7.972 1.00 0.00 C ATOM 179 NH1 ARG A 13 0.694 8.199 9.146 1.00 0.00 N ATOM 180 NH2 ARG A 13 -1.112 7.831 7.774 1.00 0.00 N ATOM 0 H ARG A 13 2.325 9.555 1.905 1.00 0.00 H new ATOM 0 HA ARG A 13 1.994 10.255 4.612 1.00 0.00 H new ATOM 0 HB2 ARG A 13 1.688 7.726 4.763 1.00 0.00 H new ATOM 0 HB3 ARG A 13 3.348 7.574 4.223 1.00 0.00 H new ATOM 0 HG2 ARG A 13 4.218 8.269 6.224 1.00 0.00 H new ATOM 0 HG3 ARG A 13 2.922 9.410 6.524 1.00 0.00 H new ATOM 0 HD2 ARG A 13 2.831 6.395 6.882 1.00 0.00 H new ATOM 0 HD3 ARG A 13 2.757 7.612 8.141 1.00 0.00 H new ATOM 0 HE ARG A 13 0.600 7.137 6.110 1.00 0.00 H new ATOM 0 HH11 ARG A 13 1.702 8.193 9.300 1.00 0.00 H new ATOM 0 HH12 ARG A 13 0.066 8.496 9.893 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -1.494 7.543 6.873 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -1.738 8.129 8.522 1.00 0.00 H new ATOM 194 N VAL A 14 4.558 9.290 2.772 1.00 0.00 N ATOM 195 CA VAL A 14 5.863 9.642 2.243 1.00 0.00 C ATOM 196 C VAL A 14 5.721 10.652 1.112 1.00 0.00 C ATOM 197 O VAL A 14 6.508 11.583 0.989 1.00 0.00 O ATOM 198 CB VAL A 14 6.582 8.387 1.711 1.00 0.00 C ATOM 199 CG1 VAL A 14 8.084 8.583 1.676 1.00 0.00 C ATOM 200 CG2 VAL A 14 6.221 7.185 2.559 1.00 0.00 C ATOM 0 H VAL A 14 4.202 8.397 2.431 1.00 0.00 H new ATOM 0 HA VAL A 14 6.450 10.081 3.050 1.00 0.00 H new ATOM 0 HB VAL A 14 6.250 8.213 0.688 1.00 0.00 H new ATOM 0 HG11 VAL A 14 8.560 7.679 1.296 1.00 0.00 H new ATOM 0 HG12 VAL A 14 8.326 9.422 1.024 1.00 0.00 H new ATOM 0 HG13 VAL A 14 8.448 8.789 2.683 1.00 0.00 H new ATOM 0 HG21 VAL A 14 6.733 6.302 2.176 1.00 0.00 H new ATOM 0 HG22 VAL A 14 6.526 7.363 3.590 1.00 0.00 H new ATOM 0 HG23 VAL A 14 5.144 7.024 2.522 1.00 0.00 H new ATOM 210 N CYS A 15 4.716 10.432 0.276 1.00 0.00 N ATOM 211 CA CYS A 15 4.484 11.267 -0.893 1.00 0.00 C ATOM 212 C CYS A 15 3.743 12.553 -0.548 1.00 0.00 C ATOM 213 O CYS A 15 3.746 13.499 -1.336 1.00 0.00 O ATOM 214 CB CYS A 15 3.667 10.484 -1.912 1.00 0.00 C ATOM 215 SG CYS A 15 4.473 8.974 -2.505 1.00 0.00 S ATOM 0 H CYS A 15 4.042 9.674 0.388 1.00 0.00 H new ATOM 0 HA CYS A 15 5.457 11.542 -1.299 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.708 10.220 -1.467 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.456 11.129 -2.765 1.00 0.00 H new ATOM 0 HG CYS A 15 3.569 8.107 -2.851 1.00 0.00 H new ATOM 220 N LYS A 16 2.968 12.504 0.535 1.00 0.00 N ATOM 221 CA LYS A 16 2.062 13.593 0.907 1.00 0.00 C ATOM 222 C LYS A 16 0.949 13.729 -0.132 1.00 0.00 C ATOM 223 O LYS A 16 0.189 14.698 -0.118 1.00 0.00 O ATOM 224 CB LYS A 16 2.815 14.920 1.071 1.00 0.00 C ATOM 225 CG LYS A 16 3.893 14.884 2.146 1.00 0.00 C ATOM 226 CD LYS A 16 5.070 15.783 1.793 1.00 0.00 C ATOM 227 CE LYS A 16 5.917 15.199 0.673 1.00 0.00 C ATOM 228 NZ LYS A 16 6.938 14.251 1.185 1.00 0.00 N ATOM 0 H LYS A 16 2.949 11.712 1.178 1.00 0.00 H new ATOM 0 HA LYS A 16 1.617 13.348 1.871 1.00 0.00 H new ATOM 0 HB2 LYS A 16 3.273 15.188 0.119 1.00 0.00 H new ATOM 0 HB3 LYS A 16 2.100 15.706 1.313 1.00 0.00 H new ATOM 0 HG2 LYS A 16 3.467 15.199 3.099 1.00 0.00 H new ATOM 0 HG3 LYS A 16 4.243 13.860 2.276 1.00 0.00 H new ATOM 0 HD2 LYS A 16 4.700 16.764 1.494 1.00 0.00 H new ATOM 0 HD3 LYS A 16 5.690 15.932 2.677 1.00 0.00 H new ATOM 0 HE2 LYS A 16 5.272 14.686 -0.040 1.00 0.00 H new ATOM 0 HE3 LYS A 16 6.411 16.007 0.133 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 7.802 14.327 0.611 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 7.159 14.480 2.175 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 6.570 13.280 1.128 1.00 0.00 H new ATOM 242 N ASP A 17 0.796 12.669 -0.933 1.00 0.00 N ATOM 243 CA ASP A 17 -0.275 12.536 -1.919 1.00 0.00 C ATOM 244 C ASP A 17 0.028 11.356 -2.836 1.00 0.00 C ATOM 245 O ASP A 17 0.490 10.313 -2.371 1.00 0.00 O ATOM 246 CB ASP A 17 -0.461 13.816 -2.747 1.00 0.00 C ATOM 247 CG ASP A 17 -1.890 13.997 -3.230 1.00 0.00 C ATOM 248 OD1 ASP A 17 -2.291 13.300 -4.187 1.00 0.00 O ATOM 249 OD2 ASP A 17 -2.614 14.846 -2.669 1.00 0.00 O ATOM 0 H ASP A 17 1.426 11.867 -0.912 1.00 0.00 H new ATOM 0 HA ASP A 17 -1.208 12.363 -1.382 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -0.173 14.678 -2.146 1.00 0.00 H new ATOM 0 HB3 ASP A 17 0.208 13.789 -3.607 1.00 0.00 H new ATOM 254 N GLY A 18 -0.216 11.517 -4.125 1.00 0.00 N ATOM 255 CA GLY A 18 0.049 10.449 -5.064 1.00 0.00 C ATOM 256 C GLY A 18 -1.173 10.086 -5.872 1.00 0.00 C ATOM 257 O GLY A 18 -1.094 9.282 -6.805 1.00 0.00 O ATOM 0 H GLY A 18 -0.593 12.369 -4.539 1.00 0.00 H new ATOM 0 HA2 GLY A 18 0.852 10.750 -5.737 1.00 0.00 H new ATOM 0 HA3 GLY A 18 0.399 9.570 -4.523 1.00 0.00 H new ATOM 261 N GLY A 19 -2.305 10.659 -5.495 1.00 0.00 N ATOM 262 CA GLY A 19 -3.553 10.369 -6.168 1.00 0.00 C ATOM 263 C GLY A 19 -4.094 9.006 -5.801 1.00 0.00 C ATOM 264 O GLY A 19 -4.911 8.879 -4.887 1.00 0.00 O ATOM 0 H GLY A 19 -2.381 11.326 -4.727 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -4.288 11.131 -5.911 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -3.403 10.421 -7.246 1.00 0.00 H new ATOM 268 N GLU A 20 -3.536 7.980 -6.422 1.00 0.00 N ATOM 269 CA GLU A 20 -3.842 6.606 -6.063 1.00 0.00 C ATOM 270 C GLU A 20 -3.256 6.309 -4.693 1.00 0.00 C ATOM 271 O GLU A 20 -2.495 7.121 -4.174 1.00 0.00 O ATOM 272 CB GLU A 20 -3.245 5.657 -7.095 1.00 0.00 C ATOM 273 CG GLU A 20 -4.243 5.192 -8.141 1.00 0.00 C ATOM 274 CD GLU A 20 -3.808 5.537 -9.551 1.00 0.00 C ATOM 275 OE1 GLU A 20 -2.912 6.398 -9.714 1.00 0.00 O ATOM 276 OE2 GLU A 20 -4.353 4.941 -10.506 1.00 0.00 O ATOM 0 H GLU A 20 -2.864 8.075 -7.183 1.00 0.00 H new ATOM 0 HA GLU A 20 -4.923 6.466 -6.038 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -2.413 6.153 -7.594 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -2.836 4.786 -6.582 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -4.375 4.113 -8.059 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -5.213 5.648 -7.941 1.00 0.00 H new ATOM 283 N LEU A 21 -3.605 5.173 -4.102 1.00 0.00 N ATOM 284 CA LEU A 21 -3.074 4.815 -2.791 1.00 0.00 C ATOM 285 C LEU A 21 -3.214 3.332 -2.498 1.00 0.00 C ATOM 286 O LEU A 21 -4.295 2.756 -2.639 1.00 0.00 O ATOM 287 CB LEU A 21 -3.750 5.636 -1.696 1.00 0.00 C ATOM 288 CG LEU A 21 -3.024 6.935 -1.379 1.00 0.00 C ATOM 289 CD1 LEU A 21 -3.989 8.011 -0.925 1.00 0.00 C ATOM 290 CD2 LEU A 21 -1.949 6.688 -0.339 1.00 0.00 C ATOM 0 H LEU A 21 -4.247 4.489 -4.504 1.00 0.00 H new ATOM 0 HA LEU A 21 -2.009 5.044 -2.805 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -4.771 5.864 -2.002 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -3.816 5.035 -0.789 1.00 0.00 H new ATOM 0 HG LEU A 21 -2.549 7.295 -2.291 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -3.438 8.926 -0.707 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -4.715 8.205 -1.714 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -4.509 7.678 -0.027 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -1.435 7.623 -0.118 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -2.406 6.301 0.572 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -1.232 5.961 -0.722 1.00 0.00 H new ATOM 302 N LEU A 22 -2.154 2.760 -1.951 1.00 0.00 N ATOM 303 CA LEU A 22 -2.192 1.390 -1.480 1.00 0.00 C ATOM 304 C LEU A 22 -2.531 1.388 0.001 1.00 0.00 C ATOM 305 O LEU A 22 -1.950 2.144 0.783 1.00 0.00 O ATOM 306 CB LEU A 22 -0.855 0.689 -1.729 1.00 0.00 C ATOM 307 CG LEU A 22 -0.950 -0.614 -2.528 1.00 0.00 C ATOM 308 CD1 LEU A 22 -1.788 -0.417 -3.782 1.00 0.00 C ATOM 309 CD2 LEU A 22 0.437 -1.118 -2.890 1.00 0.00 C ATOM 0 H LEU A 22 -1.256 3.226 -1.823 1.00 0.00 H new ATOM 0 HA LEU A 22 -2.957 0.841 -2.030 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -0.194 1.376 -2.258 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -0.388 0.475 -0.767 1.00 0.00 H new ATOM 0 HG LEU A 22 -1.439 -1.362 -1.904 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -1.842 -1.355 -4.334 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -2.793 -0.102 -3.502 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -1.330 0.348 -4.409 1.00 0.00 H new ATOM 0 HD21 LEU A 22 0.351 -2.045 -3.457 1.00 0.00 H new ATOM 0 HD22 LEU A 22 0.950 -0.369 -3.494 1.00 0.00 H new ATOM 0 HD23 LEU A 22 1.006 -1.302 -1.979 1.00 0.00 H new ATOM 321 N CYS A 23 -3.565 0.648 0.348 1.00 0.00 N ATOM 322 CA CYS A 23 -4.094 0.666 1.697 1.00 0.00 C ATOM 323 C CYS A 23 -4.002 -0.712 2.341 1.00 0.00 C ATOM 324 O CYS A 23 -4.528 -1.680 1.797 1.00 0.00 O ATOM 325 CB CYS A 23 -5.558 1.115 1.661 1.00 0.00 C ATOM 326 SG CYS A 23 -5.922 2.374 0.411 1.00 0.00 S ATOM 0 H CYS A 23 -4.058 0.023 -0.290 1.00 0.00 H new ATOM 0 HA CYS A 23 -3.502 1.362 2.291 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -6.188 0.245 1.477 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -5.830 1.504 2.642 1.00 0.00 H new ATOM 0 HG CYS A 23 -7.184 2.683 0.461 1.00 0.00 H new ATOM 332 N CYS A 24 -3.451 -0.778 3.556 1.00 0.00 N ATOM 333 CA CYS A 24 -3.487 -2.014 4.311 1.00 0.00 C ATOM 334 C CYS A 24 -4.922 -2.292 4.724 1.00 0.00 C ATOM 335 O CYS A 24 -5.689 -1.367 5.003 1.00 0.00 O ATOM 336 CB CYS A 24 -2.595 -1.978 5.562 1.00 0.00 C ATOM 337 SG CYS A 24 -2.560 -3.582 6.458 1.00 0.00 S ATOM 0 H CYS A 24 -2.985 -0.001 4.024 1.00 0.00 H new ATOM 0 HA CYS A 24 -3.100 -2.804 3.668 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -1.580 -1.707 5.271 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -2.952 -1.199 6.235 1.00 0.00 H new ATOM 0 HG CYS A 24 -2.121 -3.394 7.667 1.00 0.00 H new ATOM 342 N ASP A 25 -5.280 -3.559 4.786 1.00 0.00 N ATOM 343 CA ASP A 25 -6.616 -3.939 5.204 1.00 0.00 C ATOM 344 C ASP A 25 -6.699 -3.960 6.722 1.00 0.00 C ATOM 345 O ASP A 25 -7.784 -4.028 7.300 1.00 0.00 O ATOM 346 CB ASP A 25 -6.996 -5.305 4.634 1.00 0.00 C ATOM 347 CG ASP A 25 -8.488 -5.561 4.709 1.00 0.00 C ATOM 348 OD1 ASP A 25 -9.261 -4.773 4.124 1.00 0.00 O ATOM 349 OD2 ASP A 25 -8.895 -6.550 5.361 1.00 0.00 O ATOM 0 H ASP A 25 -4.668 -4.341 4.553 1.00 0.00 H new ATOM 0 HA ASP A 25 -7.321 -3.202 4.819 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -6.670 -5.367 3.596 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -6.467 -6.085 5.181 1.00 0.00 H new ATOM 354 N THR A 26 -5.545 -3.848 7.361 1.00 0.00 N ATOM 355 CA THR A 26 -5.479 -3.845 8.810 1.00 0.00 C ATOM 356 C THR A 26 -5.021 -2.491 9.343 1.00 0.00 C ATOM 357 O THR A 26 -5.630 -1.936 10.263 1.00 0.00 O ATOM 358 CB THR A 26 -4.522 -4.935 9.321 1.00 0.00 C ATOM 359 OG1 THR A 26 -3.977 -5.674 8.215 1.00 0.00 O ATOM 360 CG2 THR A 26 -5.245 -5.882 10.265 1.00 0.00 C ATOM 0 H THR A 26 -4.641 -3.758 6.896 1.00 0.00 H new ATOM 0 HA THR A 26 -6.486 -4.048 9.174 1.00 0.00 H new ATOM 0 HB THR A 26 -3.710 -4.451 9.864 1.00 0.00 H new ATOM 0 HG1 THR A 26 -3.342 -5.110 7.726 1.00 0.00 H new ATOM 0 HG21 THR A 26 -4.551 -6.646 10.616 1.00 0.00 H new ATOM 0 HG22 THR A 26 -5.630 -5.322 11.118 1.00 0.00 H new ATOM 0 HG23 THR A 26 -6.073 -6.358 9.740 1.00 0.00 H new ATOM 368 N CYS A 27 -3.941 -1.974 8.779 1.00 0.00 N ATOM 369 CA CYS A 27 -3.373 -0.712 9.223 1.00 0.00 C ATOM 370 C CYS A 27 -3.785 0.430 8.306 1.00 0.00 C ATOM 371 O CYS A 27 -4.115 0.204 7.149 1.00 0.00 O ATOM 372 CB CYS A 27 -1.852 -0.824 9.257 1.00 0.00 C ATOM 373 SG CYS A 27 -1.251 -2.454 9.795 1.00 0.00 S ATOM 0 H CYS A 27 -3.438 -2.413 8.008 1.00 0.00 H new ATOM 0 HA CYS A 27 -3.751 -0.496 10.222 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.459 -0.611 8.263 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -1.455 -0.061 9.927 1.00 0.00 H new ATOM 0 HG CYS A 27 -0.352 -2.883 8.959 1.00 0.00 H new ATOM 378 N PRO A 28 -3.796 1.667 8.817 1.00 0.00 N ATOM 379 CA PRO A 28 -4.164 2.845 8.052 1.00 0.00 C ATOM 380 C PRO A 28 -2.940 3.623 7.564 1.00 0.00 C ATOM 381 O PRO A 28 -2.992 4.843 7.389 1.00 0.00 O ATOM 382 CB PRO A 28 -4.935 3.653 9.091 1.00 0.00 C ATOM 383 CG PRO A 28 -4.273 3.331 10.397 1.00 0.00 C ATOM 384 CD PRO A 28 -3.524 2.028 10.217 1.00 0.00 C ATOM 0 HA PRO A 28 -4.723 2.614 7.145 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -4.887 4.721 8.876 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -5.989 3.377 9.104 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -3.590 4.129 10.688 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -5.014 3.241 11.191 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -2.456 2.150 10.400 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -3.880 1.262 10.906 1.00 0.00 H new ATOM 392 N SER A 29 -1.839 2.911 7.338 1.00 0.00 N ATOM 393 CA SER A 29 -0.600 3.546 6.907 1.00 0.00 C ATOM 394 C SER A 29 -0.556 3.659 5.389 1.00 0.00 C ATOM 395 O SER A 29 -0.145 2.728 4.696 1.00 0.00 O ATOM 396 CB SER A 29 0.601 2.755 7.423 1.00 0.00 C ATOM 397 OG SER A 29 0.182 1.701 8.278 1.00 0.00 O ATOM 0 H SER A 29 -1.781 1.898 7.446 1.00 0.00 H new ATOM 0 HA SER A 29 -0.560 4.553 7.323 1.00 0.00 H new ATOM 0 HB2 SER A 29 1.161 2.346 6.582 1.00 0.00 H new ATOM 0 HB3 SER A 29 1.276 3.420 7.962 1.00 0.00 H new ATOM 0 HG SER A 29 0.966 1.206 8.596 1.00 0.00 H new ATOM 403 N SER A 30 -1.125 4.743 4.882 1.00 0.00 N ATOM 404 CA SER A 30 -1.293 4.933 3.450 1.00 0.00 C ATOM 405 C SER A 30 0.046 5.099 2.743 1.00 0.00 C ATOM 406 O SER A 30 0.867 5.936 3.118 1.00 0.00 O ATOM 407 CB SER A 30 -2.200 6.137 3.209 1.00 0.00 C ATOM 408 OG SER A 30 -3.003 6.380 4.357 1.00 0.00 O ATOM 0 H SER A 30 -1.482 5.512 5.449 1.00 0.00 H new ATOM 0 HA SER A 30 -1.758 4.042 3.029 1.00 0.00 H new ATOM 0 HB2 SER A 30 -1.597 7.017 2.984 1.00 0.00 H new ATOM 0 HB3 SER A 30 -2.836 5.956 2.342 1.00 0.00 H new ATOM 0 HG SER A 30 -3.512 5.572 4.577 1.00 0.00 H new ATOM 414 N TYR A 31 0.269 4.261 1.744 1.00 0.00 N ATOM 415 CA TYR A 31 1.508 4.265 0.984 1.00 0.00 C ATOM 416 C TYR A 31 1.200 4.044 -0.492 1.00 0.00 C ATOM 417 O TYR A 31 0.041 4.051 -0.898 1.00 0.00 O ATOM 418 CB TYR A 31 2.431 3.147 1.480 1.00 0.00 C ATOM 419 CG TYR A 31 3.073 3.409 2.824 1.00 0.00 C ATOM 420 CD1 TYR A 31 3.749 4.595 3.076 1.00 0.00 C ATOM 421 CD2 TYR A 31 3.004 2.464 3.841 1.00 0.00 C ATOM 422 CE1 TYR A 31 4.336 4.832 4.302 1.00 0.00 C ATOM 423 CE2 TYR A 31 3.590 2.696 5.071 1.00 0.00 C ATOM 424 CZ TYR A 31 4.254 3.880 5.295 1.00 0.00 C ATOM 425 OH TYR A 31 4.837 4.118 6.520 1.00 0.00 O ATOM 0 H TYR A 31 -0.404 3.559 1.437 1.00 0.00 H new ATOM 0 HA TYR A 31 2.004 5.227 1.118 1.00 0.00 H new ATOM 0 HB2 TYR A 31 1.859 2.221 1.540 1.00 0.00 H new ATOM 0 HB3 TYR A 31 3.217 2.988 0.742 1.00 0.00 H new ATOM 0 HD1 TYR A 31 3.816 5.344 2.301 1.00 0.00 H new ATOM 0 HD2 TYR A 31 2.484 1.533 3.667 1.00 0.00 H new ATOM 0 HE1 TYR A 31 4.858 5.760 4.483 1.00 0.00 H new ATOM 0 HE2 TYR A 31 3.527 1.952 5.852 1.00 0.00 H new ATOM 0 HH TYR A 31 4.688 3.349 7.108 1.00 0.00 H new ATOM 435 N HIS A 32 2.227 3.735 -1.263 1.00 0.00 N ATOM 436 CA HIS A 32 2.058 3.333 -2.652 1.00 0.00 C ATOM 437 C HIS A 32 2.819 2.035 -2.871 1.00 0.00 C ATOM 438 O HIS A 32 2.650 1.084 -2.115 1.00 0.00 O ATOM 439 CB HIS A 32 2.563 4.409 -3.619 1.00 0.00 C ATOM 440 CG HIS A 32 1.623 5.559 -3.814 1.00 0.00 C ATOM 441 ND1 HIS A 32 1.776 6.750 -3.143 1.00 0.00 N ATOM 442 CD2 HIS A 32 0.550 5.651 -4.630 1.00 0.00 C ATOM 443 CE1 HIS A 32 0.802 7.537 -3.568 1.00 0.00 C ATOM 444 NE2 HIS A 32 0.033 6.910 -4.471 1.00 0.00 N ATOM 0 H HIS A 32 3.197 3.755 -0.949 1.00 0.00 H new ATOM 0 HA HIS A 32 0.996 3.193 -2.853 1.00 0.00 H new ATOM 0 HB2 HIS A 32 3.515 4.792 -3.251 1.00 0.00 H new ATOM 0 HB3 HIS A 32 2.758 3.947 -4.587 1.00 0.00 H new ATOM 0 HD2 HIS A 32 0.172 4.879 -5.283 1.00 0.00 H new ATOM 0 HE1 HIS A 32 0.646 8.552 -3.232 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -0.781 7.297 -4.948 1.00 0.00 H new ATOM 452 N ILE A 33 3.712 2.018 -3.847 1.00 0.00 N ATOM 453 CA ILE A 33 4.510 0.831 -4.111 1.00 0.00 C ATOM 454 C ILE A 33 5.998 1.087 -3.887 1.00 0.00 C ATOM 455 O ILE A 33 6.806 0.163 -3.965 1.00 0.00 O ATOM 456 CB ILE A 33 4.294 0.319 -5.547 1.00 0.00 C ATOM 457 CG1 ILE A 33 4.356 1.477 -6.549 1.00 0.00 C ATOM 458 CG2 ILE A 33 2.964 -0.407 -5.652 1.00 0.00 C ATOM 459 CD1 ILE A 33 4.464 1.028 -7.990 1.00 0.00 C ATOM 0 H ILE A 33 3.902 2.806 -4.466 1.00 0.00 H new ATOM 0 HA ILE A 33 4.176 0.070 -3.405 1.00 0.00 H new ATOM 0 HB ILE A 33 5.093 -0.382 -5.788 1.00 0.00 H new ATOM 0 HG12 ILE A 33 3.464 2.093 -6.435 1.00 0.00 H new ATOM 0 HG13 ILE A 33 5.212 2.108 -6.309 1.00 0.00 H new ATOM 0 HG21 ILE A 33 2.824 -0.764 -6.672 1.00 0.00 H new ATOM 0 HG22 ILE A 33 2.957 -1.255 -4.967 1.00 0.00 H new ATOM 0 HG23 ILE A 33 2.155 0.276 -5.392 1.00 0.00 H new ATOM 0 HD11 ILE A 33 4.503 1.901 -8.641 1.00 0.00 H new ATOM 0 HD12 ILE A 33 5.371 0.437 -8.120 1.00 0.00 H new ATOM 0 HD13 ILE A 33 3.596 0.422 -8.248 1.00 0.00 H new ATOM 470 N HIS A 34 6.363 2.336 -3.618 1.00 0.00 N ATOM 471 CA HIS A 34 7.770 2.681 -3.426 1.00 0.00 C ATOM 472 C HIS A 34 7.984 3.506 -2.156 1.00 0.00 C ATOM 473 O HIS A 34 9.111 3.882 -1.833 1.00 0.00 O ATOM 474 CB HIS A 34 8.307 3.433 -4.659 1.00 0.00 C ATOM 475 CG HIS A 34 7.961 4.899 -4.712 1.00 0.00 C ATOM 476 ND1 HIS A 34 8.928 5.852 -4.918 1.00 0.00 N ATOM 477 CD2 HIS A 34 6.757 5.514 -4.588 1.00 0.00 C ATOM 478 CE1 HIS A 34 8.299 7.016 -4.918 1.00 0.00 C ATOM 479 NE2 HIS A 34 6.985 6.861 -4.721 1.00 0.00 N ATOM 0 H HIS A 34 5.715 3.118 -3.528 1.00 0.00 H new ATOM 0 HA HIS A 34 8.327 1.752 -3.307 1.00 0.00 H new ATOM 0 HB2 HIS A 34 9.392 3.330 -4.685 1.00 0.00 H new ATOM 0 HB3 HIS A 34 7.920 2.951 -5.557 1.00 0.00 H new ATOM 0 HD2 HIS A 34 5.804 5.036 -4.418 1.00 0.00 H new ATOM 0 HE1 HIS A 34 8.785 7.970 -5.059 1.00 0.00 H new ATOM 0 HE2 HIS A 34 6.286 7.602 -4.678 1.00 0.00 H new ATOM 487 N CYS A 35 6.891 3.848 -1.488 1.00 0.00 N ATOM 488 CA CYS A 35 6.941 4.707 -0.313 1.00 0.00 C ATOM 489 C CYS A 35 7.364 3.893 0.909 1.00 0.00 C ATOM 490 O CYS A 35 7.913 4.424 1.876 1.00 0.00 O ATOM 491 CB CYS A 35 5.553 5.308 -0.122 1.00 0.00 C ATOM 492 SG CYS A 35 4.645 5.346 -1.693 1.00 0.00 S ATOM 0 H CYS A 35 5.952 3.541 -1.742 1.00 0.00 H new ATOM 0 HA CYS A 35 7.673 5.505 -0.442 1.00 0.00 H new ATOM 0 HB2 CYS A 35 4.997 4.724 0.611 1.00 0.00 H new ATOM 0 HB3 CYS A 35 5.641 6.319 0.277 1.00 0.00 H new ATOM 0 HG CYS A 35 4.515 6.577 -2.089 1.00 0.00 H new ATOM 497 N LEU A 36 7.189 2.586 0.795 1.00 0.00 N ATOM 498 CA LEU A 36 7.618 1.650 1.826 1.00 0.00 C ATOM 499 C LEU A 36 9.055 1.201 1.565 1.00 0.00 C ATOM 500 O LEU A 36 9.749 1.778 0.724 1.00 0.00 O ATOM 501 CB LEU A 36 6.682 0.432 1.869 1.00 0.00 C ATOM 502 CG LEU A 36 5.928 0.134 0.570 1.00 0.00 C ATOM 503 CD1 LEU A 36 5.923 -1.357 0.282 1.00 0.00 C ATOM 504 CD2 LEU A 36 4.504 0.650 0.651 1.00 0.00 C ATOM 0 H LEU A 36 6.747 2.144 -0.011 1.00 0.00 H new ATOM 0 HA LEU A 36 7.576 2.154 2.791 1.00 0.00 H new ATOM 0 HB2 LEU A 36 7.269 -0.446 2.137 1.00 0.00 H new ATOM 0 HB3 LEU A 36 5.953 0.584 2.665 1.00 0.00 H new ATOM 0 HG LEU A 36 6.442 0.645 -0.244 1.00 0.00 H new ATOM 0 HD11 LEU A 36 5.382 -1.547 -0.645 1.00 0.00 H new ATOM 0 HD12 LEU A 36 6.949 -1.712 0.183 1.00 0.00 H new ATOM 0 HD13 LEU A 36 5.434 -1.884 1.101 1.00 0.00 H new ATOM 0 HD21 LEU A 36 3.983 0.429 -0.281 1.00 0.00 H new ATOM 0 HD22 LEU A 36 3.988 0.164 1.479 1.00 0.00 H new ATOM 0 HD23 LEU A 36 4.516 1.728 0.813 1.00 0.00 H new ATOM 516 N ASN A 37 9.505 0.182 2.284 1.00 0.00 N ATOM 517 CA ASN A 37 10.867 -0.312 2.121 1.00 0.00 C ATOM 518 C ASN A 37 10.992 -1.214 0.885 1.00 0.00 C ATOM 519 O ASN A 37 11.774 -0.907 -0.015 1.00 0.00 O ATOM 520 CB ASN A 37 11.344 -1.042 3.386 1.00 0.00 C ATOM 521 CG ASN A 37 12.648 -1.792 3.177 1.00 0.00 C ATOM 522 OD1 ASN A 37 12.727 -2.999 3.410 1.00 0.00 O ATOM 523 ND2 ASN A 37 13.682 -1.084 2.740 1.00 0.00 N ATOM 0 H ASN A 37 8.952 -0.316 2.981 1.00 0.00 H new ATOM 0 HA ASN A 37 11.514 0.551 1.966 1.00 0.00 H new ATOM 0 HB2 ASN A 37 11.472 -0.318 4.191 1.00 0.00 H new ATOM 0 HB3 ASN A 37 10.574 -1.744 3.707 1.00 0.00 H new ATOM 0 HD21 ASN A 37 14.582 -1.538 2.586 1.00 0.00 H new ATOM 0 HD22 ASN A 37 13.576 -0.086 2.558 1.00 0.00 H new ATOM 530 N PRO A 38 10.223 -2.322 0.797 1.00 0.00 N ATOM 531 CA PRO A 38 10.282 -3.214 -0.357 1.00 0.00 C ATOM 532 C PRO A 38 9.378 -2.743 -1.496 1.00 0.00 C ATOM 533 O PRO A 38 8.155 -2.771 -1.380 1.00 0.00 O ATOM 534 CB PRO A 38 9.790 -4.541 0.213 1.00 0.00 C ATOM 535 CG PRO A 38 8.846 -4.170 1.307 1.00 0.00 C ATOM 536 CD PRO A 38 9.241 -2.799 1.794 1.00 0.00 C ATOM 0 HA PRO A 38 11.279 -3.266 -0.795 1.00 0.00 H new ATOM 0 HB2 PRO A 38 9.292 -5.138 -0.551 1.00 0.00 H new ATOM 0 HB3 PRO A 38 10.619 -5.138 0.594 1.00 0.00 H new ATOM 0 HG2 PRO A 38 7.818 -4.167 0.943 1.00 0.00 H new ATOM 0 HG3 PRO A 38 8.895 -4.895 2.119 1.00 0.00 H new ATOM 0 HD2 PRO A 38 8.379 -2.134 1.852 1.00 0.00 H new ATOM 0 HD3 PRO A 38 9.677 -2.842 2.792 1.00 0.00 H new ATOM 544 N PRO A 39 9.969 -2.266 -2.601 1.00 0.00 N ATOM 545 CA PRO A 39 9.205 -1.753 -3.736 1.00 0.00 C ATOM 546 C PRO A 39 8.415 -2.849 -4.444 1.00 0.00 C ATOM 547 O PRO A 39 8.959 -3.900 -4.797 1.00 0.00 O ATOM 548 CB PRO A 39 10.274 -1.172 -4.665 1.00 0.00 C ATOM 549 CG PRO A 39 11.534 -1.869 -4.287 1.00 0.00 C ATOM 550 CD PRO A 39 11.419 -2.162 -2.817 1.00 0.00 C ATOM 0 HA PRO A 39 8.460 -1.022 -3.424 1.00 0.00 H new ATOM 0 HB2 PRO A 39 10.025 -1.347 -5.712 1.00 0.00 H new ATOM 0 HB3 PRO A 39 10.365 -0.094 -4.535 1.00 0.00 H new ATOM 0 HG2 PRO A 39 11.659 -2.788 -4.860 1.00 0.00 H new ATOM 0 HG3 PRO A 39 12.403 -1.244 -4.494 1.00 0.00 H new ATOM 0 HD2 PRO A 39 11.932 -3.086 -2.550 1.00 0.00 H new ATOM 0 HD3 PRO A 39 11.859 -1.368 -2.214 1.00 0.00 H new ATOM 558 N LEU A 40 7.132 -2.592 -4.645 1.00 0.00 N ATOM 559 CA LEU A 40 6.260 -3.519 -5.350 1.00 0.00 C ATOM 560 C LEU A 40 6.053 -3.042 -6.783 1.00 0.00 C ATOM 561 O LEU A 40 5.688 -1.892 -7.009 1.00 0.00 O ATOM 562 CB LEU A 40 4.909 -3.643 -4.634 1.00 0.00 C ATOM 563 CG LEU A 40 4.977 -3.595 -3.104 1.00 0.00 C ATOM 564 CD1 LEU A 40 3.655 -3.117 -2.524 1.00 0.00 C ATOM 565 CD2 LEU A 40 5.342 -4.961 -2.544 1.00 0.00 C ATOM 0 H LEU A 40 6.668 -1.741 -4.327 1.00 0.00 H new ATOM 0 HA LEU A 40 6.732 -4.502 -5.363 1.00 0.00 H new ATOM 0 HB2 LEU A 40 4.258 -2.840 -4.979 1.00 0.00 H new ATOM 0 HB3 LEU A 40 4.442 -4.582 -4.932 1.00 0.00 H new ATOM 0 HG LEU A 40 5.754 -2.886 -2.817 1.00 0.00 H new ATOM 0 HD11 LEU A 40 3.723 -3.090 -1.436 1.00 0.00 H new ATOM 0 HD12 LEU A 40 3.433 -2.118 -2.899 1.00 0.00 H new ATOM 0 HD13 LEU A 40 2.859 -3.800 -2.820 1.00 0.00 H new ATOM 0 HD21 LEU A 40 5.386 -4.908 -1.456 1.00 0.00 H new ATOM 0 HD22 LEU A 40 4.588 -5.690 -2.842 1.00 0.00 H new ATOM 0 HD23 LEU A 40 6.314 -5.265 -2.932 1.00 0.00 H new ATOM 577 N PRO A 41 6.391 -3.876 -7.771 1.00 0.00 N ATOM 578 CA PRO A 41 6.311 -3.485 -9.181 1.00 0.00 C ATOM 579 C PRO A 41 4.876 -3.447 -9.702 1.00 0.00 C ATOM 580 O PRO A 41 4.560 -2.707 -10.631 1.00 0.00 O ATOM 581 CB PRO A 41 7.111 -4.575 -9.896 1.00 0.00 C ATOM 582 CG PRO A 41 7.038 -5.758 -8.994 1.00 0.00 C ATOM 583 CD PRO A 41 6.979 -5.214 -7.595 1.00 0.00 C ATOM 0 HA PRO A 41 6.693 -2.477 -9.343 1.00 0.00 H new ATOM 0 HB2 PRO A 41 6.687 -4.798 -10.875 1.00 0.00 H new ATOM 0 HB3 PRO A 41 8.143 -4.265 -10.058 1.00 0.00 H new ATOM 0 HG2 PRO A 41 6.158 -6.362 -9.214 1.00 0.00 H new ATOM 0 HG3 PRO A 41 7.908 -6.402 -9.125 1.00 0.00 H new ATOM 0 HD2 PRO A 41 6.366 -5.840 -6.947 1.00 0.00 H new ATOM 0 HD3 PRO A 41 7.969 -5.161 -7.143 1.00 0.00 H new ATOM 591 N GLU A 42 4.008 -4.238 -9.096 1.00 0.00 N ATOM 592 CA GLU A 42 2.619 -4.302 -9.520 1.00 0.00 C ATOM 593 C GLU A 42 1.694 -3.894 -8.385 1.00 0.00 C ATOM 594 O GLU A 42 1.891 -4.299 -7.238 1.00 0.00 O ATOM 595 CB GLU A 42 2.273 -5.712 -9.999 1.00 0.00 C ATOM 596 CG GLU A 42 2.938 -6.091 -11.312 1.00 0.00 C ATOM 597 CD GLU A 42 3.961 -7.195 -11.146 1.00 0.00 C ATOM 598 OE1 GLU A 42 3.602 -8.275 -10.631 1.00 0.00 O ATOM 599 OE2 GLU A 42 5.128 -6.995 -11.541 1.00 0.00 O ATOM 0 H GLU A 42 4.239 -4.845 -8.309 1.00 0.00 H new ATOM 0 HA GLU A 42 2.481 -3.606 -10.348 1.00 0.00 H new ATOM 0 HB2 GLU A 42 2.567 -6.429 -9.233 1.00 0.00 H new ATOM 0 HB3 GLU A 42 1.192 -5.793 -10.113 1.00 0.00 H new ATOM 0 HG2 GLU A 42 2.176 -6.410 -12.023 1.00 0.00 H new ATOM 0 HG3 GLU A 42 3.422 -5.212 -11.737 1.00 0.00 H new ATOM 606 N ILE A 43 0.689 -3.099 -8.707 1.00 0.00 N ATOM 607 CA ILE A 43 -0.263 -2.642 -7.706 1.00 0.00 C ATOM 608 C ILE A 43 -1.380 -3.660 -7.508 1.00 0.00 C ATOM 609 O ILE A 43 -2.040 -4.075 -8.462 1.00 0.00 O ATOM 610 CB ILE A 43 -0.879 -1.270 -8.068 1.00 0.00 C ATOM 611 CG1 ILE A 43 -1.410 -1.267 -9.504 1.00 0.00 C ATOM 612 CG2 ILE A 43 0.148 -0.165 -7.883 1.00 0.00 C ATOM 613 CD1 ILE A 43 -2.894 -0.984 -9.598 1.00 0.00 C ATOM 0 H ILE A 43 0.510 -2.756 -9.651 1.00 0.00 H new ATOM 0 HA ILE A 43 0.296 -2.531 -6.777 1.00 0.00 H new ATOM 0 HB ILE A 43 -1.718 -1.088 -7.396 1.00 0.00 H new ATOM 0 HG12 ILE A 43 -0.868 -0.518 -10.082 1.00 0.00 H new ATOM 0 HG13 ILE A 43 -1.203 -2.234 -9.962 1.00 0.00 H new ATOM 0 HG21 ILE A 43 -0.300 0.795 -8.141 1.00 0.00 H new ATOM 0 HG22 ILE A 43 0.477 -0.144 -6.844 1.00 0.00 H new ATOM 0 HG23 ILE A 43 1.004 -0.352 -8.531 1.00 0.00 H new ATOM 0 HD11 ILE A 43 -3.201 -0.997 -10.644 1.00 0.00 H new ATOM 0 HD12 ILE A 43 -3.445 -1.747 -9.048 1.00 0.00 H new ATOM 0 HD13 ILE A 43 -3.105 -0.004 -9.170 1.00 0.00 H new ATOM 624 N PRO A 44 -1.572 -4.115 -6.264 1.00 0.00 N ATOM 625 CA PRO A 44 -2.606 -5.090 -5.926 1.00 0.00 C ATOM 626 C PRO A 44 -3.994 -4.452 -5.916 1.00 0.00 C ATOM 627 O PRO A 44 -4.288 -3.587 -5.088 1.00 0.00 O ATOM 628 CB PRO A 44 -2.218 -5.567 -4.514 1.00 0.00 C ATOM 629 CG PRO A 44 -0.873 -4.974 -4.239 1.00 0.00 C ATOM 630 CD PRO A 44 -0.782 -3.743 -5.088 1.00 0.00 C ATOM 0 HA PRO A 44 -2.660 -5.902 -6.651 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -2.949 -5.238 -3.775 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -2.183 -6.655 -4.465 1.00 0.00 H new ATOM 0 HG2 PRO A 44 -0.764 -4.728 -3.183 1.00 0.00 H new ATOM 0 HG3 PRO A 44 -0.078 -5.678 -4.486 1.00 0.00 H new ATOM 0 HD2 PRO A 44 -1.193 -2.869 -4.582 1.00 0.00 H new ATOM 0 HD3 PRO A 44 0.249 -3.505 -5.350 1.00 0.00 H new ATOM 638 N ASN A 45 -4.821 -4.828 -6.879 1.00 0.00 N ATOM 639 CA ASN A 45 -6.155 -4.260 -6.998 1.00 0.00 C ATOM 640 C ASN A 45 -7.148 -5.035 -6.138 1.00 0.00 C ATOM 641 O ASN A 45 -7.879 -5.901 -6.625 1.00 0.00 O ATOM 642 CB ASN A 45 -6.610 -4.255 -8.458 1.00 0.00 C ATOM 643 CG ASN A 45 -7.884 -3.461 -8.668 1.00 0.00 C ATOM 644 OD1 ASN A 45 -8.171 -2.511 -7.938 1.00 0.00 O ATOM 645 ND2 ASN A 45 -8.659 -3.849 -9.666 1.00 0.00 N ATOM 0 H ASN A 45 -4.592 -5.524 -7.589 1.00 0.00 H new ATOM 0 HA ASN A 45 -6.119 -3.230 -6.643 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -5.819 -3.837 -9.080 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -6.767 -5.281 -8.789 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -9.532 -3.356 -9.855 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -8.384 -4.641 -10.247 1.00 0.00 H new ATOM 652 N GLY A 46 -7.131 -4.751 -4.845 1.00 0.00 N ATOM 653 CA GLY A 46 -8.010 -5.433 -3.917 1.00 0.00 C ATOM 654 C GLY A 46 -7.554 -5.251 -2.487 1.00 0.00 C ATOM 655 O GLY A 46 -7.041 -4.190 -2.130 1.00 0.00 O ATOM 0 H GLY A 46 -6.519 -4.055 -4.419 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -9.025 -5.051 -4.028 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -8.041 -6.496 -4.158 1.00 0.00 H new ATOM 659 N GLU A 47 -7.660 -6.305 -1.695 1.00 0.00 N ATOM 660 CA GLU A 47 -7.174 -6.272 -0.324 1.00 0.00 C ATOM 661 C GLU A 47 -5.691 -6.619 -0.285 1.00 0.00 C ATOM 662 O GLU A 47 -5.280 -7.700 -0.717 1.00 0.00 O ATOM 663 CB GLU A 47 -7.968 -7.231 0.576 1.00 0.00 C ATOM 664 CG GLU A 47 -8.399 -8.524 -0.102 1.00 0.00 C ATOM 665 CD GLU A 47 -9.855 -8.498 -0.510 1.00 0.00 C ATOM 666 OE1 GLU A 47 -10.714 -8.873 0.315 1.00 0.00 O ATOM 667 OE2 GLU A 47 -10.150 -8.071 -1.644 1.00 0.00 O ATOM 0 H GLU A 47 -8.077 -7.192 -1.976 1.00 0.00 H new ATOM 0 HA GLU A 47 -7.316 -5.261 0.058 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -7.361 -7.478 1.447 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -8.855 -6.714 0.942 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -7.780 -8.694 -0.983 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -8.228 -9.361 0.575 1.00 0.00 H new ATOM 674 N TRP A 48 -4.889 -5.678 0.177 1.00 0.00 N ATOM 675 CA TRP A 48 -3.452 -5.860 0.259 1.00 0.00 C ATOM 676 C TRP A 48 -2.995 -5.547 1.673 1.00 0.00 C ATOM 677 O TRP A 48 -3.451 -4.577 2.277 1.00 0.00 O ATOM 678 CB TRP A 48 -2.757 -4.960 -0.774 1.00 0.00 C ATOM 679 CG TRP A 48 -1.329 -4.613 -0.460 1.00 0.00 C ATOM 680 CD1 TRP A 48 -0.216 -5.337 -0.777 1.00 0.00 C ATOM 681 CD2 TRP A 48 -0.864 -3.438 0.212 1.00 0.00 C ATOM 682 NE1 TRP A 48 0.911 -4.685 -0.336 1.00 0.00 N ATOM 683 CE2 TRP A 48 0.537 -3.517 0.279 1.00 0.00 C ATOM 684 CE3 TRP A 48 -1.501 -2.331 0.773 1.00 0.00 C ATOM 685 CZ2 TRP A 48 1.311 -2.525 0.878 1.00 0.00 C ATOM 686 CZ3 TRP A 48 -0.734 -1.351 1.369 1.00 0.00 C ATOM 687 CH2 TRP A 48 0.657 -1.452 1.418 1.00 0.00 C ATOM 0 H TRP A 48 -5.214 -4.769 0.505 1.00 0.00 H new ATOM 0 HA TRP A 48 -3.185 -6.892 0.032 1.00 0.00 H new ATOM 0 HB2 TRP A 48 -2.789 -5.455 -1.744 1.00 0.00 H new ATOM 0 HB3 TRP A 48 -3.327 -4.036 -0.869 1.00 0.00 H new ATOM 0 HD1 TRP A 48 -0.220 -6.283 -1.298 1.00 0.00 H new ATOM 0 HE1 TRP A 48 1.869 -5.016 -0.448 1.00 0.00 H new ATOM 0 HE3 TRP A 48 -2.577 -2.242 0.741 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 2.388 -2.601 0.914 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 -1.219 -0.490 1.805 1.00 0.00 H new ATOM 0 HH2 TRP A 48 1.228 -0.667 1.892 1.00 0.00 H new ATOM 698 N LEU A 49 -2.151 -6.401 2.218 1.00 0.00 N ATOM 699 CA LEU A 49 -1.654 -6.210 3.565 1.00 0.00 C ATOM 700 C LEU A 49 -0.314 -5.496 3.518 1.00 0.00 C ATOM 701 O LEU A 49 0.539 -5.830 2.689 1.00 0.00 O ATOM 702 CB LEU A 49 -1.528 -7.553 4.292 1.00 0.00 C ATOM 703 CG LEU A 49 -2.856 -8.219 4.673 1.00 0.00 C ATOM 704 CD1 LEU A 49 -2.636 -9.290 5.728 1.00 0.00 C ATOM 705 CD2 LEU A 49 -3.854 -7.185 5.173 1.00 0.00 C ATOM 0 H LEU A 49 -1.795 -7.234 1.748 1.00 0.00 H new ATOM 0 HA LEU A 49 -2.363 -5.596 4.120 1.00 0.00 H new ATOM 0 HB2 LEU A 49 -0.965 -8.239 3.659 1.00 0.00 H new ATOM 0 HB3 LEU A 49 -0.942 -7.403 5.199 1.00 0.00 H new ATOM 0 HG LEU A 49 -3.265 -8.691 3.780 1.00 0.00 H new ATOM 0 HD11 LEU A 49 -3.590 -9.750 5.984 1.00 0.00 H new ATOM 0 HD12 LEU A 49 -1.959 -10.051 5.339 1.00 0.00 H new ATOM 0 HD13 LEU A 49 -2.200 -8.839 6.619 1.00 0.00 H new ATOM 0 HD21 LEU A 49 -4.789 -7.680 5.438 1.00 0.00 H new ATOM 0 HD22 LEU A 49 -3.448 -6.683 6.051 1.00 0.00 H new ATOM 0 HD23 LEU A 49 -4.041 -6.451 4.389 1.00 0.00 H new ATOM 717 N CYS A 50 -0.201 -4.427 4.297 1.00 0.00 N ATOM 718 CA CYS A 50 0.962 -3.554 4.249 1.00 0.00 C ATOM 719 C CYS A 50 2.278 -4.323 4.466 1.00 0.00 C ATOM 720 O CYS A 50 2.273 -5.489 4.862 1.00 0.00 O ATOM 721 CB CYS A 50 0.791 -2.422 5.268 1.00 0.00 C ATOM 722 SG CYS A 50 1.142 -2.873 6.994 1.00 0.00 S ATOM 0 H CYS A 50 -0.908 -4.143 4.975 1.00 0.00 H new ATOM 0 HA CYS A 50 1.029 -3.124 3.250 1.00 0.00 H new ATOM 0 HB2 CYS A 50 1.446 -1.598 4.985 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -0.232 -2.052 5.207 1.00 0.00 H new ATOM 0 HG CYS A 50 0.472 -3.942 7.308 1.00 0.00 H new ATOM 727 N PRO A 51 3.422 -3.710 4.108 1.00 0.00 N ATOM 728 CA PRO A 51 4.733 -4.374 4.134 1.00 0.00 C ATOM 729 C PRO A 51 5.105 -4.955 5.496 1.00 0.00 C ATOM 730 O PRO A 51 5.833 -5.942 5.573 1.00 0.00 O ATOM 731 CB PRO A 51 5.718 -3.260 3.750 1.00 0.00 C ATOM 732 CG PRO A 51 4.941 -1.990 3.852 1.00 0.00 C ATOM 733 CD PRO A 51 3.524 -2.361 3.540 1.00 0.00 C ATOM 0 HA PRO A 51 4.740 -5.232 3.462 1.00 0.00 H new ATOM 0 HB2 PRO A 51 6.578 -3.249 4.419 1.00 0.00 H new ATOM 0 HB3 PRO A 51 6.101 -3.406 2.740 1.00 0.00 H new ATOM 0 HG2 PRO A 51 5.023 -1.559 4.850 1.00 0.00 H new ATOM 0 HG3 PRO A 51 5.315 -1.244 3.151 1.00 0.00 H new ATOM 0 HD2 PRO A 51 2.813 -1.672 3.997 1.00 0.00 H new ATOM 0 HD3 PRO A 51 3.329 -2.355 2.468 1.00 0.00 H new ATOM 741 N ARG A 52 4.584 -4.374 6.567 1.00 0.00 N ATOM 742 CA ARG A 52 4.874 -4.881 7.902 1.00 0.00 C ATOM 743 C ARG A 52 3.860 -5.944 8.302 1.00 0.00 C ATOM 744 O ARG A 52 4.079 -6.699 9.245 1.00 0.00 O ATOM 745 CB ARG A 52 4.913 -3.752 8.939 1.00 0.00 C ATOM 746 CG ARG A 52 3.866 -2.674 8.729 1.00 0.00 C ATOM 747 CD ARG A 52 4.462 -1.425 8.095 1.00 0.00 C ATOM 748 NE ARG A 52 5.367 -0.721 9.002 1.00 0.00 N ATOM 749 CZ ARG A 52 4.977 0.212 9.872 1.00 0.00 C ATOM 750 NH1 ARG A 52 3.691 0.539 9.977 1.00 0.00 N ATOM 751 NH2 ARG A 52 5.867 0.827 10.640 1.00 0.00 N ATOM 0 H ARG A 52 3.967 -3.562 6.541 1.00 0.00 H new ATOM 0 HA ARG A 52 5.864 -5.336 7.875 1.00 0.00 H new ATOM 0 HB2 ARG A 52 4.781 -4.182 9.932 1.00 0.00 H new ATOM 0 HB3 ARG A 52 5.901 -3.291 8.920 1.00 0.00 H new ATOM 0 HG2 ARG A 52 3.069 -3.060 8.093 1.00 0.00 H new ATOM 0 HG3 ARG A 52 3.413 -2.415 9.686 1.00 0.00 H new ATOM 0 HD2 ARG A 52 5.002 -1.702 7.189 1.00 0.00 H new ATOM 0 HD3 ARG A 52 3.658 -0.754 7.794 1.00 0.00 H new ATOM 0 HE ARG A 52 6.358 -0.958 8.967 1.00 0.00 H new ATOM 0 HH11 ARG A 52 2.997 0.075 9.390 1.00 0.00 H new ATOM 0 HH12 ARG A 52 3.399 1.253 10.644 1.00 0.00 H new ATOM 0 HH21 ARG A 52 6.856 0.587 10.567 1.00 0.00 H new ATOM 0 HH22 ARG A 52 5.562 1.540 11.303 1.00 0.00 H new ATOM 765 N CYS A 53 2.810 -6.085 7.505 1.00 0.00 N ATOM 766 CA CYS A 53 1.833 -7.133 7.728 1.00 0.00 C ATOM 767 C CYS A 53 2.237 -8.414 6.997 1.00 0.00 C ATOM 768 O CYS A 53 1.553 -9.434 7.084 1.00 0.00 O ATOM 769 CB CYS A 53 0.445 -6.674 7.292 1.00 0.00 C ATOM 770 SG CYS A 53 -0.477 -5.817 8.603 1.00 0.00 S ATOM 0 H CYS A 53 2.616 -5.487 6.702 1.00 0.00 H new ATOM 0 HA CYS A 53 1.800 -7.349 8.796 1.00 0.00 H new ATOM 0 HB2 CYS A 53 0.543 -6.010 6.433 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -0.129 -7.540 6.961 1.00 0.00 H new ATOM 0 HG CYS A 53 -1.394 -5.066 8.069 1.00 0.00 H new