USER MOD reduce.3.24.130724 H: found=0, std=0, add=487, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 488 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 51 MET CE :methyl 175:sc= -0.0283 (180deg=-0.00386) USER MOD Set 1.2: A 71 HIS : no HE2:sc= 0.399 K(o=0.37,f=-1.5) USER MOD Set 2.1: A 34 HIS :FLIP no HD1:sc= 0.00208 F(o=-0.55,f=-0.0086) USER MOD Set 2.2: A 38 ASN :FLIP amide:sc= -0.0107 F(o=-0.99,f=-0.0086) USER MOD Single : A 8 SER OG : rot -34:sc= 0.22 USER MOD Single : A 21 LYS NZ :NH3+ -151:sc= 0.0139 (180deg=0) USER MOD Single : A 24 ASN : amide:sc= -0.638 K(o=-0.64,f=-2.5!) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot -76:sc= 0.254 USER MOD Single : A 36 MET CE :methyl -135:sc= -0.134 (180deg=-1.13!) USER MOD Single : A 37 THR OG1 : rot 88:sc= 0.985 USER MOD Single : A 42 LYS NZ :NH3+ 168:sc= -0.0316 (180deg=-0.236) USER MOD Single : A 44 THR OG1 : rot -81:sc= 0.198 USER MOD Single : A 62 GLN : amide:sc=-0.00796 K(o=-0.008,f=-1.1) USER MOD Single : A 64 ASN : amide:sc= -0.943 K(o=-0.94,f=-6!) USER MOD Single : A 65 TYR OH : rot -155:sc= 0.639 USER MOD Single : A 70 GLN : amide:sc= -0.351 K(o=-0.35,f=-1.2) USER MOD Single : A 72 MET CE :methyl -174:sc= 0 (180deg=-0.0153) USER MOD Single : A 73 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 110 N SER A 8 -0.773 17.044 2.098 1.00 0.00 N ATOM 111 CA SER A 8 -1.317 16.988 0.751 1.00 0.00 C ATOM 112 C SER A 8 -0.898 15.699 0.041 1.00 0.00 C ATOM 113 O SER A 8 -0.086 14.926 0.565 1.00 0.00 O ATOM 114 CB SER A 8 -0.841 18.213 -0.036 1.00 0.00 C ATOM 115 OG SER A 8 0.568 18.366 0.062 1.00 0.00 O ATOM 0 HA SER A 8 -2.405 16.993 0.809 1.00 0.00 H new ATOM 0 HB2 SER A 8 -1.127 18.111 -1.083 1.00 0.00 H new ATOM 0 HB3 SER A 8 -1.335 19.108 0.343 1.00 0.00 H new ATOM 0 HG SER A 8 0.868 18.071 0.947 1.00 0.00 H new ATOM 121 N GLU A 9 -1.428 15.492 -1.170 1.00 0.00 N ATOM 122 CA GLU A 9 -1.123 14.308 -1.971 1.00 0.00 C ATOM 123 C GLU A 9 0.322 14.317 -2.487 1.00 0.00 C ATOM 124 O GLU A 9 0.833 13.278 -2.879 1.00 0.00 O ATOM 125 CB GLU A 9 -2.103 14.178 -3.141 1.00 0.00 C ATOM 126 CG GLU A 9 -2.014 15.304 -4.160 1.00 0.00 C ATOM 127 CD GLU A 9 -2.986 15.128 -5.303 1.00 0.00 C ATOM 128 OE1 GLU A 9 -2.810 14.185 -6.103 1.00 0.00 O ATOM 129 OE2 GLU A 9 -3.931 15.927 -5.402 1.00 0.00 O ATOM 0 H GLU A 9 -2.077 16.139 -1.618 1.00 0.00 H new ATOM 0 HA GLU A 9 -1.233 13.443 -1.317 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -1.922 13.230 -3.648 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -3.118 14.140 -2.747 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -2.210 16.255 -3.664 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -0.999 15.353 -4.555 1.00 0.00 H new ATOM 136 N GLU A 10 0.970 15.493 -2.451 1.00 0.00 N ATOM 137 CA GLU A 10 2.373 15.653 -2.842 1.00 0.00 C ATOM 138 C GLU A 10 3.300 14.880 -1.902 1.00 0.00 C ATOM 139 O GLU A 10 4.278 14.270 -2.343 1.00 0.00 O ATOM 140 CB GLU A 10 2.763 17.134 -2.827 1.00 0.00 C ATOM 141 CG GLU A 10 1.895 18.030 -3.704 1.00 0.00 C ATOM 142 CD GLU A 10 2.046 17.745 -5.186 1.00 0.00 C ATOM 143 OE1 GLU A 10 1.325 16.871 -5.705 1.00 0.00 O ATOM 144 OE2 GLU A 10 2.887 18.398 -5.836 1.00 0.00 O ATOM 0 H GLU A 10 0.530 16.362 -2.148 1.00 0.00 H new ATOM 0 HA GLU A 10 2.483 15.254 -3.850 1.00 0.00 H new ATOM 0 HB2 GLU A 10 2.716 17.498 -1.801 1.00 0.00 H new ATOM 0 HB3 GLU A 10 3.800 17.226 -3.151 1.00 0.00 H new ATOM 0 HG2 GLU A 10 0.850 17.902 -3.421 1.00 0.00 H new ATOM 0 HG3 GLU A 10 2.151 19.072 -3.513 1.00 0.00 H new ATOM 151 N GLU A 11 2.955 14.889 -0.608 1.00 0.00 N ATOM 152 CA GLU A 11 3.687 14.150 0.418 1.00 0.00 C ATOM 153 C GLU A 11 3.430 12.638 0.281 1.00 0.00 C ATOM 154 O GLU A 11 4.306 11.811 0.549 1.00 0.00 O ATOM 155 CB GLU A 11 3.253 14.659 1.805 1.00 0.00 C ATOM 156 CG GLU A 11 4.027 14.075 2.982 1.00 0.00 C ATOM 157 CD GLU A 11 5.496 14.439 2.968 1.00 0.00 C ATOM 158 OE1 GLU A 11 5.819 15.643 2.936 1.00 0.00 O ATOM 159 OE2 GLU A 11 6.334 13.520 2.985 1.00 0.00 O ATOM 0 H GLU A 11 2.157 15.412 -0.246 1.00 0.00 H new ATOM 0 HA GLU A 11 4.757 14.314 0.295 1.00 0.00 H new ATOM 0 HB2 GLU A 11 3.357 15.744 1.825 1.00 0.00 H new ATOM 0 HB3 GLU A 11 2.194 14.437 1.941 1.00 0.00 H new ATOM 0 HG2 GLU A 11 3.581 14.427 3.912 1.00 0.00 H new ATOM 0 HG3 GLU A 11 3.928 12.990 2.971 1.00 0.00 H new ATOM 166 N ILE A 12 2.227 12.303 -0.200 1.00 0.00 N ATOM 167 CA ILE A 12 1.791 10.913 -0.349 1.00 0.00 C ATOM 168 C ILE A 12 2.471 10.246 -1.563 1.00 0.00 C ATOM 169 O ILE A 12 2.622 9.030 -1.593 1.00 0.00 O ATOM 170 CB ILE A 12 0.239 10.812 -0.490 1.00 0.00 C ATOM 171 CG1 ILE A 12 -0.490 11.661 0.575 1.00 0.00 C ATOM 172 CG2 ILE A 12 -0.234 9.365 -0.399 1.00 0.00 C ATOM 173 CD1 ILE A 12 -0.147 11.324 2.018 1.00 0.00 C ATOM 0 H ILE A 12 1.531 12.987 -0.496 1.00 0.00 H new ATOM 0 HA ILE A 12 2.089 10.385 0.557 1.00 0.00 H new ATOM 0 HB ILE A 12 -0.010 11.205 -1.476 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -0.259 12.712 0.399 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -1.565 11.543 0.437 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -1.319 9.330 -0.501 1.00 0.00 H new ATOM 0 HG22 ILE A 12 0.225 8.781 -1.197 1.00 0.00 H new ATOM 0 HG23 ILE A 12 0.054 8.948 0.566 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -0.710 11.975 2.687 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -0.405 10.285 2.220 1.00 0.00 H new ATOM 0 HD13 ILE A 12 0.921 11.471 2.182 1.00 0.00 H new ATOM 185 N ARG A 13 2.909 11.060 -2.540 1.00 0.00 N ATOM 186 CA ARG A 13 3.635 10.561 -3.719 1.00 0.00 C ATOM 187 C ARG A 13 4.957 9.928 -3.319 1.00 0.00 C ATOM 188 O ARG A 13 5.319 8.876 -3.830 1.00 0.00 O ATOM 189 CB ARG A 13 3.940 11.684 -4.708 1.00 0.00 C ATOM 190 CG ARG A 13 2.721 12.411 -5.218 1.00 0.00 C ATOM 191 CD ARG A 13 3.093 13.508 -6.190 1.00 0.00 C ATOM 192 NE ARG A 13 4.059 14.446 -5.617 1.00 0.00 N ATOM 193 CZ ARG A 13 4.693 15.385 -6.313 1.00 0.00 C ATOM 194 NH1 ARG A 13 4.422 15.560 -7.601 1.00 0.00 N ATOM 195 NH2 ARG A 13 5.592 16.149 -5.714 1.00 0.00 N ATOM 0 H ARG A 13 2.771 12.071 -2.535 1.00 0.00 H new ATOM 0 HA ARG A 13 2.986 9.821 -4.188 1.00 0.00 H new ATOM 0 HB2 ARG A 13 4.604 12.404 -4.229 1.00 0.00 H new ATOM 0 HB3 ARG A 13 4.482 11.267 -5.557 1.00 0.00 H new ATOM 0 HG2 ARG A 13 2.052 11.703 -5.707 1.00 0.00 H new ATOM 0 HG3 ARG A 13 2.174 12.839 -4.378 1.00 0.00 H new ATOM 0 HD2 ARG A 13 3.511 13.065 -7.094 1.00 0.00 H new ATOM 0 HD3 ARG A 13 2.195 14.049 -6.486 1.00 0.00 H new ATOM 0 HE ARG A 13 4.259 14.375 -4.619 1.00 0.00 H new ATOM 0 HH11 ARG A 13 3.725 14.973 -8.060 1.00 0.00 H new ATOM 0 HH12 ARG A 13 4.910 16.281 -8.132 1.00 0.00 H new ATOM 0 HH21 ARG A 13 5.796 16.016 -4.723 1.00 0.00 H new ATOM 0 HH22 ARG A 13 6.081 16.871 -6.243 1.00 0.00 H new ATOM 209 N GLU A 14 5.650 10.574 -2.380 1.00 0.00 N ATOM 210 CA GLU A 14 6.933 10.093 -1.885 1.00 0.00 C ATOM 211 C GLU A 14 6.751 8.816 -1.068 1.00 0.00 C ATOM 212 O GLU A 14 7.520 7.861 -1.221 1.00 0.00 O ATOM 213 CB GLU A 14 7.601 11.175 -1.027 1.00 0.00 C ATOM 214 CG GLU A 14 9.039 10.863 -0.637 1.00 0.00 C ATOM 215 CD GLU A 14 9.939 10.709 -1.847 1.00 0.00 C ATOM 216 OE1 GLU A 14 10.318 11.741 -2.436 1.00 0.00 O ATOM 217 OE2 GLU A 14 10.241 9.565 -2.236 1.00 0.00 O ATOM 0 H GLU A 14 5.336 11.442 -1.945 1.00 0.00 H new ATOM 0 HA GLU A 14 7.572 9.868 -2.739 1.00 0.00 H new ATOM 0 HB2 GLU A 14 7.581 12.119 -1.572 1.00 0.00 H new ATOM 0 HB3 GLU A 14 7.013 11.318 -0.120 1.00 0.00 H new ATOM 0 HG2 GLU A 14 9.422 11.660 -0.000 1.00 0.00 H new ATOM 0 HG3 GLU A 14 9.063 9.946 -0.049 1.00 0.00 H new ATOM 224 N ALA A 15 5.700 8.807 -0.237 1.00 0.00 N ATOM 225 CA ALA A 15 5.354 7.658 0.599 1.00 0.00 C ATOM 226 C ALA A 15 4.961 6.443 -0.244 1.00 0.00 C ATOM 227 O ALA A 15 5.271 5.321 0.117 1.00 0.00 O ATOM 228 CB ALA A 15 4.228 8.028 1.549 1.00 0.00 C ATOM 0 H ALA A 15 5.067 9.599 -0.128 1.00 0.00 H new ATOM 0 HA ALA A 15 6.238 7.385 1.176 1.00 0.00 H new ATOM 0 HB1 ALA A 15 3.976 7.167 2.168 1.00 0.00 H new ATOM 0 HB2 ALA A 15 4.546 8.853 2.187 1.00 0.00 H new ATOM 0 HB3 ALA A 15 3.352 8.330 0.975 1.00 0.00 H new ATOM 234 N PHE A 16 4.327 6.690 -1.393 1.00 0.00 N ATOM 235 CA PHE A 16 3.909 5.634 -2.316 1.00 0.00 C ATOM 236 C PHE A 16 5.117 4.871 -2.881 1.00 0.00 C ATOM 237 O PHE A 16 5.058 3.656 -3.059 1.00 0.00 O ATOM 238 CB PHE A 16 3.075 6.251 -3.457 1.00 0.00 C ATOM 239 CG PHE A 16 2.526 5.254 -4.441 1.00 0.00 C ATOM 240 CD1 PHE A 16 1.436 4.470 -4.111 1.00 0.00 C ATOM 241 CD2 PHE A 16 3.097 5.108 -5.697 1.00 0.00 C ATOM 242 CE1 PHE A 16 0.935 3.549 -5.004 1.00 0.00 C ATOM 243 CE2 PHE A 16 2.596 4.188 -6.593 1.00 0.00 C ATOM 244 CZ PHE A 16 1.511 3.410 -6.245 1.00 0.00 C ATOM 0 H PHE A 16 4.089 7.630 -1.709 1.00 0.00 H new ATOM 0 HA PHE A 16 3.299 4.916 -1.768 1.00 0.00 H new ATOM 0 HB2 PHE A 16 2.245 6.808 -3.022 1.00 0.00 H new ATOM 0 HB3 PHE A 16 3.694 6.969 -3.995 1.00 0.00 H new ATOM 0 HD1 PHE A 16 0.972 4.581 -3.142 1.00 0.00 H new ATOM 0 HD2 PHE A 16 3.942 5.721 -5.975 1.00 0.00 H new ATOM 0 HE1 PHE A 16 0.089 2.936 -4.730 1.00 0.00 H new ATOM 0 HE2 PHE A 16 3.052 4.076 -7.566 1.00 0.00 H new ATOM 0 HZ PHE A 16 1.114 2.692 -6.947 1.00 0.00 H new ATOM 254 N ARG A 17 6.218 5.591 -3.122 1.00 0.00 N ATOM 255 CA ARG A 17 7.417 5.017 -3.722 1.00 0.00 C ATOM 256 C ARG A 17 8.254 4.206 -2.720 1.00 0.00 C ATOM 257 O ARG A 17 9.128 3.445 -3.128 1.00 0.00 O ATOM 258 CB ARG A 17 8.264 6.133 -4.334 1.00 0.00 C ATOM 259 CG ARG A 17 7.464 7.047 -5.244 1.00 0.00 C ATOM 260 CD ARG A 17 8.347 7.911 -6.113 1.00 0.00 C ATOM 261 NE ARG A 17 9.158 8.864 -5.350 1.00 0.00 N ATOM 262 CZ ARG A 17 10.001 9.741 -5.905 1.00 0.00 C ATOM 263 NH1 ARG A 17 10.102 9.843 -7.227 1.00 0.00 N ATOM 264 NH2 ARG A 17 10.740 10.522 -5.136 1.00 0.00 N ATOM 0 H ARG A 17 6.298 6.585 -2.906 1.00 0.00 H new ATOM 0 HA ARG A 17 7.094 4.321 -4.496 1.00 0.00 H new ATOM 0 HB2 ARG A 17 8.710 6.724 -3.534 1.00 0.00 H new ATOM 0 HB3 ARG A 17 9.084 5.692 -4.900 1.00 0.00 H new ATOM 0 HG2 ARG A 17 6.813 6.445 -5.878 1.00 0.00 H new ATOM 0 HG3 ARG A 17 6.819 7.684 -4.639 1.00 0.00 H new ATOM 0 HD2 ARG A 17 9.007 7.271 -6.699 1.00 0.00 H new ATOM 0 HD3 ARG A 17 7.724 8.459 -6.820 1.00 0.00 H new ATOM 0 HE ARG A 17 9.074 8.858 -4.333 1.00 0.00 H new ATOM 0 HH11 ARG A 17 9.533 9.248 -7.829 1.00 0.00 H new ATOM 0 HH12 ARG A 17 10.749 10.516 -7.639 1.00 0.00 H new ATOM 0 HH21 ARG A 17 10.667 10.455 -4.121 1.00 0.00 H new ATOM 0 HH22 ARG A 17 11.384 11.192 -5.558 1.00 0.00 H new ATOM 278 N VAL A 18 7.999 4.377 -1.416 1.00 0.00 N ATOM 279 CA VAL A 18 8.656 3.545 -0.394 1.00 0.00 C ATOM 280 C VAL A 18 7.897 2.236 -0.251 1.00 0.00 C ATOM 281 O VAL A 18 8.490 1.176 -0.069 1.00 0.00 O ATOM 282 CB VAL A 18 8.710 4.180 1.025 1.00 0.00 C ATOM 283 CG1 VAL A 18 10.012 3.831 1.724 1.00 0.00 C ATOM 284 CG2 VAL A 18 8.502 5.676 1.009 1.00 0.00 C ATOM 0 H VAL A 18 7.352 5.073 -1.045 1.00 0.00 H new ATOM 0 HA VAL A 18 9.680 3.419 -0.745 1.00 0.00 H new ATOM 0 HB VAL A 18 7.879 3.753 1.586 1.00 0.00 H new ATOM 0 HG11 VAL A 18 10.027 4.286 2.714 1.00 0.00 H new ATOM 0 HG12 VAL A 18 10.094 2.748 1.821 1.00 0.00 H new ATOM 0 HG13 VAL A 18 10.851 4.208 1.139 1.00 0.00 H new ATOM 0 HG21 VAL A 18 8.551 6.061 2.028 1.00 0.00 H new ATOM 0 HG22 VAL A 18 9.280 6.145 0.406 1.00 0.00 H new ATOM 0 HG23 VAL A 18 7.525 5.903 0.581 1.00 0.00 H new ATOM 294 N PHE A 19 6.574 2.339 -0.345 1.00 0.00 N ATOM 295 CA PHE A 19 5.688 1.211 -0.123 1.00 0.00 C ATOM 296 C PHE A 19 5.643 0.263 -1.335 1.00 0.00 C ATOM 297 O PHE A 19 5.475 -0.948 -1.168 1.00 0.00 O ATOM 298 CB PHE A 19 4.282 1.700 0.241 1.00 0.00 C ATOM 299 CG PHE A 19 4.102 2.084 1.691 1.00 0.00 C ATOM 300 CD1 PHE A 19 4.557 3.295 2.180 1.00 0.00 C ATOM 301 CD2 PHE A 19 3.458 1.232 2.562 1.00 0.00 C ATOM 302 CE1 PHE A 19 4.379 3.648 3.500 1.00 0.00 C ATOM 303 CE2 PHE A 19 3.278 1.573 3.889 1.00 0.00 C ATOM 304 CZ PHE A 19 3.738 2.785 4.357 1.00 0.00 C ATOM 0 H PHE A 19 6.091 3.207 -0.577 1.00 0.00 H new ATOM 0 HA PHE A 19 6.088 0.639 0.714 1.00 0.00 H new ATOM 0 HB2 PHE A 19 4.039 2.561 -0.381 1.00 0.00 H new ATOM 0 HB3 PHE A 19 3.565 0.917 -0.005 1.00 0.00 H new ATOM 0 HD1 PHE A 19 5.062 3.978 1.513 1.00 0.00 H new ATOM 0 HD2 PHE A 19 3.088 0.283 2.202 1.00 0.00 H new ATOM 0 HE1 PHE A 19 4.742 4.599 3.860 1.00 0.00 H new ATOM 0 HE2 PHE A 19 2.777 0.890 4.559 1.00 0.00 H new ATOM 0 HZ PHE A 19 3.595 3.056 5.393 1.00 0.00 H new ATOM 314 N ASP A 20 5.794 0.817 -2.548 1.00 0.00 N ATOM 315 CA ASP A 20 5.890 0.000 -3.756 1.00 0.00 C ATOM 316 C ASP A 20 7.355 -0.356 -4.013 1.00 0.00 C ATOM 317 O ASP A 20 8.166 0.493 -4.389 1.00 0.00 O ATOM 318 CB ASP A 20 5.287 0.711 -4.986 1.00 0.00 C ATOM 319 CG ASP A 20 4.991 -0.238 -6.145 1.00 0.00 C ATOM 320 OD1 ASP A 20 5.817 -1.086 -6.489 1.00 0.00 O ATOM 321 OD2 ASP A 20 3.913 -0.166 -6.713 1.00 0.00 O ATOM 0 H ASP A 20 5.851 1.822 -2.713 1.00 0.00 H new ATOM 0 HA ASP A 20 5.311 -0.909 -3.596 1.00 0.00 H new ATOM 0 HB2 ASP A 20 4.365 1.213 -4.692 1.00 0.00 H new ATOM 0 HB3 ASP A 20 5.977 1.484 -5.325 1.00 0.00 H new ATOM 326 N LYS A 21 7.674 -1.618 -3.765 1.00 0.00 N ATOM 327 CA LYS A 21 9.021 -2.146 -3.949 1.00 0.00 C ATOM 328 C LYS A 21 9.379 -2.451 -5.412 1.00 0.00 C ATOM 329 O LYS A 21 10.535 -2.293 -5.803 1.00 0.00 O ATOM 330 CB LYS A 21 9.215 -3.385 -3.070 1.00 0.00 C ATOM 331 CG LYS A 21 9.228 -3.070 -1.574 1.00 0.00 C ATOM 332 CD LYS A 21 10.262 -2.001 -1.256 1.00 0.00 C ATOM 333 CE LYS A 21 10.286 -1.642 0.212 1.00 0.00 C ATOM 334 NZ LYS A 21 11.186 -0.490 0.463 1.00 0.00 N ATOM 0 H LYS A 21 7.003 -2.309 -3.429 1.00 0.00 H new ATOM 0 HA LYS A 21 9.709 -1.358 -3.642 1.00 0.00 H new ATOM 0 HB2 LYS A 21 8.416 -4.097 -3.277 1.00 0.00 H new ATOM 0 HB3 LYS A 21 10.153 -3.870 -3.340 1.00 0.00 H new ATOM 0 HG2 LYS A 21 8.240 -2.732 -1.260 1.00 0.00 H new ATOM 0 HG3 LYS A 21 9.449 -3.976 -1.009 1.00 0.00 H new ATOM 0 HD2 LYS A 21 11.249 -2.353 -1.558 1.00 0.00 H new ATOM 0 HD3 LYS A 21 10.049 -1.107 -1.843 1.00 0.00 H new ATOM 0 HE2 LYS A 21 9.278 -1.400 0.547 1.00 0.00 H new ATOM 0 HE3 LYS A 21 10.618 -2.501 0.795 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 11.575 -0.557 1.425 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 11.964 -0.501 -0.227 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 10.650 0.396 0.367 1.00 0.00 H new ATOM 348 N ASP A 22 8.400 -2.875 -6.217 1.00 0.00 N ATOM 349 CA ASP A 22 8.689 -3.370 -7.578 1.00 0.00 C ATOM 350 C ASP A 22 8.565 -2.275 -8.662 1.00 0.00 C ATOM 351 O ASP A 22 8.992 -2.475 -9.801 1.00 0.00 O ATOM 352 CB ASP A 22 7.781 -4.579 -7.916 1.00 0.00 C ATOM 353 CG ASP A 22 6.292 -4.303 -7.738 1.00 0.00 C ATOM 354 OD1 ASP A 22 5.804 -3.316 -8.263 1.00 0.00 O ATOM 355 OD2 ASP A 22 5.597 -5.062 -7.061 1.00 0.00 O ATOM 0 H ASP A 22 7.413 -2.888 -5.961 1.00 0.00 H new ATOM 0 HA ASP A 22 9.731 -3.688 -7.581 1.00 0.00 H new ATOM 0 HB2 ASP A 22 7.964 -4.881 -8.947 1.00 0.00 H new ATOM 0 HB3 ASP A 22 8.063 -5.420 -7.283 1.00 0.00 H new ATOM 360 N GLY A 23 7.991 -1.129 -8.287 1.00 0.00 N ATOM 361 CA GLY A 23 7.850 0.014 -9.186 1.00 0.00 C ATOM 362 C GLY A 23 6.769 -0.133 -10.269 1.00 0.00 C ATOM 363 O GLY A 23 6.917 0.438 -11.348 1.00 0.00 O ATOM 0 H GLY A 23 7.612 -0.970 -7.353 1.00 0.00 H new ATOM 0 HA2 GLY A 23 7.626 0.899 -8.590 1.00 0.00 H new ATOM 0 HA3 GLY A 23 8.808 0.192 -9.674 1.00 0.00 H new ATOM 367 N ASN A 24 5.677 -0.870 -9.998 1.00 0.00 N ATOM 368 CA ASN A 24 4.626 -1.071 -11.020 1.00 0.00 C ATOM 369 C ASN A 24 3.475 -0.060 -10.889 1.00 0.00 C ATOM 370 O ASN A 24 2.674 0.088 -11.814 1.00 0.00 O ATOM 371 CB ASN A 24 4.062 -2.521 -11.023 1.00 0.00 C ATOM 372 CG ASN A 24 3.131 -2.868 -9.855 1.00 0.00 C ATOM 373 OD1 ASN A 24 3.296 -2.398 -8.732 1.00 0.00 O ATOM 374 ND2 ASN A 24 2.137 -3.699 -10.117 1.00 0.00 N ATOM 0 H ASN A 24 5.498 -1.327 -9.104 1.00 0.00 H new ATOM 0 HA ASN A 24 5.121 -0.900 -11.976 1.00 0.00 H new ATOM 0 HB2 ASN A 24 3.521 -2.680 -11.956 1.00 0.00 H new ATOM 0 HB3 ASN A 24 4.900 -3.218 -11.017 1.00 0.00 H new ATOM 0 HD21 ASN A 24 1.485 -3.964 -9.378 1.00 0.00 H new ATOM 0 HD22 ASN A 24 2.022 -4.076 -11.058 1.00 0.00 H new ATOM 381 N GLY A 25 3.393 0.620 -9.744 1.00 0.00 N ATOM 382 CA GLY A 25 2.320 1.580 -9.520 1.00 0.00 C ATOM 383 C GLY A 25 1.142 0.981 -8.766 1.00 0.00 C ATOM 384 O GLY A 25 0.055 1.549 -8.759 1.00 0.00 O ATOM 0 H GLY A 25 4.049 0.524 -8.969 1.00 0.00 H new ATOM 0 HA2 GLY A 25 2.710 2.430 -8.960 1.00 0.00 H new ATOM 0 HA3 GLY A 25 1.974 1.963 -10.480 1.00 0.00 H new ATOM 388 N TYR A 26 1.378 -0.165 -8.140 1.00 0.00 N ATOM 389 CA TYR A 26 0.379 -0.863 -7.339 1.00 0.00 C ATOM 390 C TYR A 26 1.036 -1.496 -6.119 1.00 0.00 C ATOM 391 O TYR A 26 2.028 -2.213 -6.246 1.00 0.00 O ATOM 392 CB TYR A 26 -0.285 -1.993 -8.125 1.00 0.00 C ATOM 393 CG TYR A 26 -1.207 -1.587 -9.245 1.00 0.00 C ATOM 394 CD1 TYR A 26 -2.451 -1.043 -8.985 1.00 0.00 C ATOM 395 CD2 TYR A 26 -0.833 -1.776 -10.563 1.00 0.00 C ATOM 396 CE1 TYR A 26 -3.301 -0.696 -10.011 1.00 0.00 C ATOM 397 CE2 TYR A 26 -1.677 -1.434 -11.594 1.00 0.00 C ATOM 398 CZ TYR A 26 -2.909 -0.890 -11.314 1.00 0.00 C ATOM 399 OH TYR A 26 -3.756 -0.548 -12.341 1.00 0.00 O ATOM 0 H TYR A 26 2.279 -0.642 -8.174 1.00 0.00 H new ATOM 0 HA TYR A 26 -0.367 -0.123 -7.051 1.00 0.00 H new ATOM 0 HB2 TYR A 26 0.500 -2.624 -8.542 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -0.850 -2.608 -7.425 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -2.761 -0.888 -7.962 1.00 0.00 H new ATOM 0 HD2 TYR A 26 0.136 -2.198 -10.786 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -4.271 -0.274 -9.793 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -1.374 -1.592 -12.618 1.00 0.00 H new ATOM 0 HH TYR A 26 -3.327 -0.748 -13.199 1.00 0.00 H new ATOM 409 N ILE A 27 0.471 -1.266 -4.952 1.00 0.00 N ATOM 410 CA ILE A 27 0.963 -1.871 -3.725 1.00 0.00 C ATOM 411 C ILE A 27 0.157 -3.132 -3.431 1.00 0.00 C ATOM 412 O ILE A 27 -1.041 -3.068 -3.166 1.00 0.00 O ATOM 413 CB ILE A 27 0.881 -0.885 -2.527 1.00 0.00 C ATOM 414 CG1 ILE A 27 1.616 0.417 -2.865 1.00 0.00 C ATOM 415 CG2 ILE A 27 1.469 -1.516 -1.260 1.00 0.00 C ATOM 416 CD1 ILE A 27 1.368 1.535 -1.879 1.00 0.00 C ATOM 0 H ILE A 27 -0.338 -0.658 -4.824 1.00 0.00 H new ATOM 0 HA ILE A 27 2.014 -2.127 -3.862 1.00 0.00 H new ATOM 0 HB ILE A 27 -0.169 -0.659 -2.338 1.00 0.00 H new ATOM 0 HG12 ILE A 27 2.687 0.217 -2.910 1.00 0.00 H new ATOM 0 HG13 ILE A 27 1.311 0.747 -3.858 1.00 0.00 H new ATOM 0 HG21 ILE A 27 1.400 -0.807 -0.435 1.00 0.00 H new ATOM 0 HG22 ILE A 27 0.911 -2.418 -1.010 1.00 0.00 H new ATOM 0 HG23 ILE A 27 2.514 -1.772 -1.432 1.00 0.00 H new ATOM 0 HD11 ILE A 27 1.922 2.422 -2.187 1.00 0.00 H new ATOM 0 HD12 ILE A 27 0.303 1.765 -1.850 1.00 0.00 H new ATOM 0 HD13 ILE A 27 1.700 1.226 -0.888 1.00 0.00 H new ATOM 428 N SER A 28 0.822 -4.270 -3.513 1.00 0.00 N ATOM 429 CA SER A 28 0.196 -5.542 -3.209 1.00 0.00 C ATOM 430 C SER A 28 0.396 -5.893 -1.730 1.00 0.00 C ATOM 431 O SER A 28 1.079 -5.165 -1.001 1.00 0.00 O ATOM 432 CB SER A 28 0.770 -6.632 -4.124 1.00 0.00 C ATOM 433 OG SER A 28 2.176 -6.723 -3.996 1.00 0.00 O ATOM 0 H SER A 28 1.801 -4.338 -3.789 1.00 0.00 H new ATOM 0 HA SER A 28 -0.876 -5.471 -3.391 1.00 0.00 H new ATOM 0 HB2 SER A 28 0.317 -7.592 -3.877 1.00 0.00 H new ATOM 0 HB3 SER A 28 0.510 -6.414 -5.160 1.00 0.00 H new ATOM 0 HG SER A 28 2.597 -5.981 -4.478 1.00 0.00 H new ATOM 439 N ALA A 29 -0.191 -7.011 -1.300 1.00 0.00 N ATOM 440 CA ALA A 29 -0.092 -7.474 0.086 1.00 0.00 C ATOM 441 C ALA A 29 1.311 -7.987 0.418 1.00 0.00 C ATOM 442 O ALA A 29 1.749 -7.913 1.558 1.00 0.00 O ATOM 443 CB ALA A 29 -1.122 -8.559 0.353 1.00 0.00 C ATOM 0 H ALA A 29 -0.747 -7.620 -1.900 1.00 0.00 H new ATOM 0 HA ALA A 29 -0.292 -6.619 0.732 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -1.038 -8.894 1.387 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -2.122 -8.161 0.181 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -0.946 -9.401 -0.317 1.00 0.00 H new ATOM 449 N ALA A 30 2.018 -8.489 -0.594 1.00 0.00 N ATOM 450 CA ALA A 30 3.394 -8.944 -0.428 1.00 0.00 C ATOM 451 C ALA A 30 4.348 -7.761 -0.256 1.00 0.00 C ATOM 452 O ALA A 30 5.339 -7.863 0.462 1.00 0.00 O ATOM 453 CB ALA A 30 3.808 -9.790 -1.614 1.00 0.00 C ATOM 0 H ALA A 30 1.656 -8.590 -1.542 1.00 0.00 H new ATOM 0 HA ALA A 30 3.447 -9.551 0.476 1.00 0.00 H new ATOM 0 HB1 ALA A 30 4.837 -10.125 -1.481 1.00 0.00 H new ATOM 0 HB2 ALA A 30 3.151 -10.657 -1.690 1.00 0.00 H new ATOM 0 HB3 ALA A 30 3.734 -9.198 -2.526 1.00 0.00 H new ATOM 459 N GLU A 31 4.020 -6.634 -0.902 1.00 0.00 N ATOM 460 CA GLU A 31 4.820 -5.413 -0.797 1.00 0.00 C ATOM 461 C GLU A 31 4.574 -4.695 0.515 1.00 0.00 C ATOM 462 O GLU A 31 5.516 -4.225 1.136 1.00 0.00 O ATOM 463 CB GLU A 31 4.510 -4.455 -1.935 1.00 0.00 C ATOM 464 CG GLU A 31 4.888 -5.000 -3.282 1.00 0.00 C ATOM 465 CD GLU A 31 4.513 -4.067 -4.397 1.00 0.00 C ATOM 466 OE1 GLU A 31 5.258 -3.127 -4.663 1.00 0.00 O ATOM 467 OE2 GLU A 31 3.487 -4.282 -5.056 1.00 0.00 O ATOM 0 H GLU A 31 3.202 -6.546 -1.505 1.00 0.00 H new ATOM 0 HA GLU A 31 5.864 -5.722 -0.848 1.00 0.00 H new ATOM 0 HB2 GLU A 31 3.445 -4.225 -1.929 1.00 0.00 H new ATOM 0 HB3 GLU A 31 5.040 -3.517 -1.767 1.00 0.00 H new ATOM 0 HG2 GLU A 31 5.962 -5.183 -3.310 1.00 0.00 H new ATOM 0 HG3 GLU A 31 4.397 -5.961 -3.434 1.00 0.00 H new ATOM 474 N LEU A 32 3.301 -4.638 0.927 1.00 0.00 N ATOM 475 CA LEU A 32 2.903 -3.966 2.161 1.00 0.00 C ATOM 476 C LEU A 32 3.405 -4.727 3.389 1.00 0.00 C ATOM 477 O LEU A 32 3.793 -4.114 4.373 1.00 0.00 O ATOM 478 CB LEU A 32 1.376 -3.807 2.223 1.00 0.00 C ATOM 479 CG LEU A 32 0.842 -2.984 3.408 1.00 0.00 C ATOM 480 CD1 LEU A 32 1.267 -1.530 3.296 1.00 0.00 C ATOM 481 CD2 LEU A 32 -0.666 -3.082 3.503 1.00 0.00 C ATOM 0 H LEU A 32 2.525 -5.056 0.414 1.00 0.00 H new ATOM 0 HA LEU A 32 3.359 -2.976 2.163 1.00 0.00 H new ATOM 0 HB2 LEU A 32 1.039 -3.339 1.298 1.00 0.00 H new ATOM 0 HB3 LEU A 32 0.926 -4.799 2.261 1.00 0.00 H new ATOM 0 HG LEU A 32 1.272 -3.401 4.319 1.00 0.00 H new ATOM 0 HD11 LEU A 32 0.877 -0.970 4.146 1.00 0.00 H new ATOM 0 HD12 LEU A 32 2.355 -1.468 3.290 1.00 0.00 H new ATOM 0 HD13 LEU A 32 0.875 -1.106 2.371 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -1.016 -2.491 4.349 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -1.114 -2.702 2.585 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -0.955 -4.124 3.644 1.00 0.00 H new ATOM 493 N ARG A 33 3.445 -6.059 3.307 1.00 0.00 N ATOM 494 CA ARG A 33 3.954 -6.873 4.411 1.00 0.00 C ATOM 495 C ARG A 33 5.474 -6.750 4.498 1.00 0.00 C ATOM 496 O ARG A 33 6.026 -6.673 5.593 1.00 0.00 O ATOM 497 CB ARG A 33 3.544 -8.341 4.251 1.00 0.00 C ATOM 498 CG ARG A 33 3.819 -9.176 5.493 1.00 0.00 C ATOM 499 CD ARG A 33 3.340 -10.604 5.342 1.00 0.00 C ATOM 500 NE ARG A 33 3.583 -11.389 6.557 1.00 0.00 N ATOM 501 CZ ARG A 33 3.373 -12.700 6.665 1.00 0.00 C ATOM 502 NH1 ARG A 33 2.960 -13.406 5.621 1.00 0.00 N ATOM 503 NH2 ARG A 33 3.587 -13.307 7.821 1.00 0.00 N ATOM 0 H ARG A 33 3.134 -6.592 2.495 1.00 0.00 H new ATOM 0 HA ARG A 33 3.515 -6.502 5.337 1.00 0.00 H new ATOM 0 HB2 ARG A 33 2.481 -8.392 4.014 1.00 0.00 H new ATOM 0 HB3 ARG A 33 4.080 -8.772 3.405 1.00 0.00 H new ATOM 0 HG2 ARG A 33 4.889 -9.174 5.700 1.00 0.00 H new ATOM 0 HG3 ARG A 33 3.327 -8.719 6.352 1.00 0.00 H new ATOM 0 HD2 ARG A 33 2.274 -10.608 5.113 1.00 0.00 H new ATOM 0 HD3 ARG A 33 3.849 -11.071 4.499 1.00 0.00 H new ATOM 0 HE ARG A 33 3.938 -10.896 7.377 1.00 0.00 H new ATOM 0 HH11 ARG A 33 2.800 -12.946 4.725 1.00 0.00 H new ATOM 0 HH12 ARG A 33 2.802 -14.409 5.714 1.00 0.00 H new ATOM 0 HH21 ARG A 33 3.912 -12.771 8.626 1.00 0.00 H new ATOM 0 HH22 ARG A 33 3.427 -14.311 7.907 1.00 0.00 H new ATOM 517 N HIS A 34 6.125 -6.687 3.330 1.00 0.00 N ATOM 518 CA HIS A 34 7.577 -6.517 3.236 1.00 0.00 C ATOM 519 C HIS A 34 8.010 -5.183 3.852 1.00 0.00 C ATOM 520 O HIS A 34 8.882 -5.162 4.714 1.00 0.00 O ATOM 521 CB HIS A 34 8.007 -6.590 1.758 1.00 0.00 C ATOM 522 CG HIS A 34 9.481 -6.749 1.523 1.00 0.00 C ATOM 523 ND1 HIS A 34 10.445 -5.840 1.238 1.00 0.00 N flip ATOM 524 CD2 HIS A 34 10.105 -7.975 1.536 1.00 0.00 C flip ATOM 525 CE1 HIS A 34 11.621 -6.535 1.089 1.00 0.00 C flip ATOM 526 NE2 HIS A 34 11.386 -7.817 1.278 1.00 0.00 N flip ATOM 0 H HIS A 34 5.659 -6.753 2.425 1.00 0.00 H new ATOM 0 HA HIS A 34 8.063 -7.318 3.794 1.00 0.00 H new ATOM 0 HB2 HIS A 34 7.489 -7.426 1.288 1.00 0.00 H new ATOM 0 HB3 HIS A 34 7.672 -5.683 1.255 1.00 0.00 H new ATOM 0 HD2 HIS A 34 9.619 -8.920 1.728 1.00 0.00 H new ATOM 0 HE1 HIS A 34 12.582 -6.101 0.855 1.00 0.00 H new ATOM 0 HE2 HIS A 34 12.080 -8.563 1.232 1.00 0.00 H new ATOM 535 N VAL A 35 7.350 -4.097 3.439 1.00 0.00 N ATOM 536 CA VAL A 35 7.746 -2.747 3.830 1.00 0.00 C ATOM 537 C VAL A 35 7.388 -2.441 5.300 1.00 0.00 C ATOM 538 O VAL A 35 8.147 -1.754 5.965 1.00 0.00 O ATOM 539 CB VAL A 35 7.169 -1.666 2.847 1.00 0.00 C ATOM 540 CG1 VAL A 35 5.657 -1.536 2.931 1.00 0.00 C ATOM 541 CG2 VAL A 35 7.822 -0.312 3.059 1.00 0.00 C ATOM 0 H VAL A 35 6.533 -4.131 2.829 1.00 0.00 H new ATOM 0 HA VAL A 35 8.832 -2.699 3.757 1.00 0.00 H new ATOM 0 HB VAL A 35 7.410 -2.019 1.844 1.00 0.00 H new ATOM 0 HG11 VAL A 35 5.318 -0.774 2.229 1.00 0.00 H new ATOM 0 HG12 VAL A 35 5.195 -2.491 2.681 1.00 0.00 H new ATOM 0 HG13 VAL A 35 5.372 -1.249 3.943 1.00 0.00 H new ATOM 0 HG21 VAL A 35 7.397 0.410 2.361 1.00 0.00 H new ATOM 0 HG22 VAL A 35 7.643 0.022 4.081 1.00 0.00 H new ATOM 0 HG23 VAL A 35 8.895 -0.395 2.887 1.00 0.00 H new ATOM 551 N MET A 36 6.277 -3.002 5.819 1.00 0.00 N ATOM 552 CA MET A 36 5.900 -2.816 7.236 1.00 0.00 C ATOM 553 C MET A 36 6.904 -3.476 8.164 1.00 0.00 C ATOM 554 O MET A 36 7.258 -2.922 9.202 1.00 0.00 O ATOM 555 CB MET A 36 4.508 -3.376 7.539 1.00 0.00 C ATOM 556 CG MET A 36 3.382 -2.476 7.078 1.00 0.00 C ATOM 557 SD MET A 36 3.481 -0.831 7.799 1.00 0.00 S ATOM 558 CE MET A 36 2.082 -0.062 7.004 1.00 0.00 C ATOM 0 H MET A 36 5.630 -3.582 5.285 1.00 0.00 H new ATOM 0 HA MET A 36 5.892 -1.740 7.410 1.00 0.00 H new ATOM 0 HB2 MET A 36 4.404 -4.349 7.059 1.00 0.00 H new ATOM 0 HB3 MET A 36 4.416 -3.539 8.613 1.00 0.00 H new ATOM 0 HG2 MET A 36 3.406 -2.396 5.991 1.00 0.00 H new ATOM 0 HG3 MET A 36 2.427 -2.929 7.343 1.00 0.00 H new ATOM 0 HE1 MET A 36 2.365 0.928 6.647 1.00 0.00 H new ATOM 0 HE2 MET A 36 1.761 -0.673 6.160 1.00 0.00 H new ATOM 0 HE3 MET A 36 1.263 0.030 7.718 1.00 0.00 H new ATOM 568 N THR A 37 7.366 -4.649 7.759 1.00 0.00 N ATOM 569 CA THR A 37 8.385 -5.394 8.490 1.00 0.00 C ATOM 570 C THR A 37 9.729 -4.640 8.490 1.00 0.00 C ATOM 571 O THR A 37 10.427 -4.612 9.509 1.00 0.00 O ATOM 572 CB THR A 37 8.527 -6.815 7.893 1.00 0.00 C ATOM 573 OG1 THR A 37 7.263 -7.479 7.988 1.00 0.00 O ATOM 574 CG2 THR A 37 9.573 -7.658 8.603 1.00 0.00 C ATOM 0 H THR A 37 7.045 -5.115 6.910 1.00 0.00 H new ATOM 0 HA THR A 37 8.074 -5.490 9.530 1.00 0.00 H new ATOM 0 HB THR A 37 8.850 -6.702 6.858 1.00 0.00 H new ATOM 0 HG1 THR A 37 6.725 -7.272 7.196 1.00 0.00 H new ATOM 0 HG21 THR A 37 9.624 -8.642 8.137 1.00 0.00 H new ATOM 0 HG22 THR A 37 10.545 -7.170 8.529 1.00 0.00 H new ATOM 0 HG23 THR A 37 9.301 -7.767 9.653 1.00 0.00 H new ATOM 582 N ASN A 38 10.031 -3.964 7.374 1.00 0.00 N ATOM 583 CA ASN A 38 11.259 -3.170 7.237 1.00 0.00 C ATOM 584 C ASN A 38 11.221 -1.901 8.084 1.00 0.00 C ATOM 585 O ASN A 38 12.243 -1.507 8.646 1.00 0.00 O ATOM 586 CB ASN A 38 11.500 -2.772 5.777 1.00 0.00 C ATOM 587 CG ASN A 38 11.848 -3.931 4.866 1.00 0.00 C ATOM 588 OD1 ASN A 38 12.553 -4.918 5.387 1.00 0.00 O flip ATOM 589 ND2 ASN A 38 11.496 -3.921 3.690 1.00 0.00 N flip ATOM 0 H ASN A 38 9.436 -3.952 6.546 1.00 0.00 H new ATOM 0 HA ASN A 38 12.072 -3.806 7.589 1.00 0.00 H new ATOM 0 HB2 ASN A 38 10.606 -2.280 5.394 1.00 0.00 H new ATOM 0 HB3 ASN A 38 12.307 -2.041 5.740 1.00 0.00 H new ATOM 0 HD21 ASN A 38 10.952 -3.138 3.327 1.00 0.00 H new ATOM 0 HD22 ASN A 38 11.748 -4.695 3.076 1.00 0.00 H new ATOM 596 N LEU A 39 10.041 -1.275 8.170 1.00 0.00 N ATOM 597 CA LEU A 39 9.860 -0.036 8.938 1.00 0.00 C ATOM 598 C LEU A 39 9.963 -0.281 10.446 1.00 0.00 C ATOM 599 O LEU A 39 10.370 0.607 11.188 1.00 0.00 O ATOM 600 CB LEU A 39 8.501 0.605 8.612 1.00 0.00 C ATOM 601 CG LEU A 39 8.307 1.066 7.162 1.00 0.00 C ATOM 602 CD1 LEU A 39 6.863 1.474 6.916 1.00 0.00 C ATOM 603 CD2 LEU A 39 9.249 2.213 6.817 1.00 0.00 C ATOM 0 H LEU A 39 9.192 -1.609 7.714 1.00 0.00 H new ATOM 0 HA LEU A 39 10.662 0.643 8.649 1.00 0.00 H new ATOM 0 HB2 LEU A 39 7.716 -0.112 8.853 1.00 0.00 H new ATOM 0 HB3 LEU A 39 8.360 1.464 9.268 1.00 0.00 H new ATOM 0 HG LEU A 39 8.546 0.225 6.511 1.00 0.00 H new ATOM 0 HD11 LEU A 39 6.748 1.798 5.882 1.00 0.00 H new ATOM 0 HD12 LEU A 39 6.207 0.624 7.106 1.00 0.00 H new ATOM 0 HD13 LEU A 39 6.598 2.293 7.584 1.00 0.00 H new ATOM 0 HD21 LEU A 39 9.088 2.518 5.783 1.00 0.00 H new ATOM 0 HD22 LEU A 39 9.053 3.057 7.479 1.00 0.00 H new ATOM 0 HD23 LEU A 39 10.281 1.886 6.942 1.00 0.00 H new ATOM 615 N GLY A 40 9.619 -1.488 10.887 1.00 0.00 N ATOM 616 CA GLY A 40 9.705 -1.819 12.297 1.00 0.00 C ATOM 617 C GLY A 40 8.353 -2.146 12.895 1.00 0.00 C ATOM 618 O GLY A 40 8.245 -2.393 14.092 1.00 0.00 O ATOM 0 H GLY A 40 9.282 -2.244 10.291 1.00 0.00 H new ATOM 0 HA2 GLY A 40 10.373 -2.670 12.428 1.00 0.00 H new ATOM 0 HA3 GLY A 40 10.146 -0.982 12.838 1.00 0.00 H new ATOM 622 N GLU A 41 7.328 -2.149 12.046 1.00 0.00 N ATOM 623 CA GLU A 41 5.958 -2.474 12.463 1.00 0.00 C ATOM 624 C GLU A 41 5.781 -3.977 12.551 1.00 0.00 C ATOM 625 O GLU A 41 5.332 -4.485 13.578 1.00 0.00 O ATOM 626 CB GLU A 41 4.919 -1.888 11.489 1.00 0.00 C ATOM 627 CG GLU A 41 4.435 -0.486 11.842 1.00 0.00 C ATOM 628 CD GLU A 41 5.550 0.534 11.950 1.00 0.00 C ATOM 629 OE1 GLU A 41 6.099 0.937 10.909 1.00 0.00 O ATOM 630 OE2 GLU A 41 5.875 0.937 13.080 1.00 0.00 O ATOM 0 H GLU A 41 7.418 -1.928 11.054 1.00 0.00 H new ATOM 0 HA GLU A 41 5.796 -2.028 13.445 1.00 0.00 H new ATOM 0 HB2 GLU A 41 5.350 -1.868 10.488 1.00 0.00 H new ATOM 0 HB3 GLU A 41 4.059 -2.556 11.452 1.00 0.00 H new ATOM 0 HG2 GLU A 41 3.724 -0.155 11.085 1.00 0.00 H new ATOM 0 HG3 GLU A 41 3.897 -0.525 12.789 1.00 0.00 H new ATOM 637 N LYS A 42 6.178 -4.655 11.460 1.00 0.00 N ATOM 638 CA LYS A 42 6.045 -6.109 11.283 1.00 0.00 C ATOM 639 C LYS A 42 4.590 -6.548 11.406 1.00 0.00 C ATOM 640 O LYS A 42 4.126 -6.975 12.462 1.00 0.00 O ATOM 641 CB LYS A 42 6.963 -6.894 12.237 1.00 0.00 C ATOM 642 CG LYS A 42 8.435 -6.620 11.997 1.00 0.00 C ATOM 643 CD LYS A 42 9.322 -7.414 12.931 1.00 0.00 C ATOM 644 CE LYS A 42 10.792 -7.177 12.626 1.00 0.00 C ATOM 645 NZ LYS A 42 11.170 -5.743 12.754 1.00 0.00 N ATOM 0 H LYS A 42 6.610 -4.195 10.659 1.00 0.00 H new ATOM 0 HA LYS A 42 6.375 -6.344 10.271 1.00 0.00 H new ATOM 0 HB2 LYS A 42 6.714 -6.637 13.267 1.00 0.00 H new ATOM 0 HB3 LYS A 42 6.773 -7.961 12.120 1.00 0.00 H new ATOM 0 HG2 LYS A 42 8.685 -6.865 10.965 1.00 0.00 H new ATOM 0 HG3 LYS A 42 8.631 -5.556 12.129 1.00 0.00 H new ATOM 0 HD2 LYS A 42 9.112 -7.133 13.963 1.00 0.00 H new ATOM 0 HD3 LYS A 42 9.095 -8.476 12.837 1.00 0.00 H new ATOM 0 HE2 LYS A 42 11.402 -7.774 13.304 1.00 0.00 H new ATOM 0 HE3 LYS A 42 11.011 -7.520 11.615 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 12.206 -5.654 12.739 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 10.765 -5.205 11.962 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 10.804 -5.366 13.651 1.00 0.00 H new ATOM 659 N LEU A 43 3.871 -6.394 10.314 1.00 0.00 N ATOM 660 CA LEU A 43 2.451 -6.677 10.282 1.00 0.00 C ATOM 661 C LEU A 43 2.239 -8.079 9.711 1.00 0.00 C ATOM 662 O LEU A 43 2.970 -8.492 8.802 1.00 0.00 O ATOM 663 CB LEU A 43 1.761 -5.606 9.426 1.00 0.00 C ATOM 664 CG LEU A 43 0.336 -5.224 9.832 1.00 0.00 C ATOM 665 CD1 LEU A 43 0.313 -4.604 11.222 1.00 0.00 C ATOM 666 CD2 LEU A 43 -0.259 -4.261 8.817 1.00 0.00 C ATOM 0 H LEU A 43 4.253 -6.070 9.425 1.00 0.00 H new ATOM 0 HA LEU A 43 2.019 -6.651 11.283 1.00 0.00 H new ATOM 0 HB2 LEU A 43 2.375 -4.705 9.446 1.00 0.00 H new ATOM 0 HB3 LEU A 43 1.740 -5.955 8.394 1.00 0.00 H new ATOM 0 HG LEU A 43 -0.266 -6.132 9.855 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -0.711 -4.342 11.486 1.00 0.00 H new ATOM 0 HD12 LEU A 43 0.703 -5.320 11.946 1.00 0.00 H new ATOM 0 HD13 LEU A 43 0.931 -3.706 11.230 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -1.273 -3.997 9.117 1.00 0.00 H new ATOM 0 HD22 LEU A 43 0.352 -3.359 8.769 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -0.283 -4.735 7.836 1.00 0.00 H new ATOM 678 N THR A 44 1.271 -8.822 10.258 1.00 0.00 N ATOM 679 CA THR A 44 1.016 -10.203 9.816 1.00 0.00 C ATOM 680 C THR A 44 0.244 -10.208 8.499 1.00 0.00 C ATOM 681 O THR A 44 -0.246 -9.172 8.076 1.00 0.00 O ATOM 682 CB THR A 44 0.227 -11.023 10.869 1.00 0.00 C ATOM 683 OG1 THR A 44 -1.076 -10.472 11.059 1.00 0.00 O ATOM 684 CG2 THR A 44 0.959 -11.059 12.203 1.00 0.00 C ATOM 0 H THR A 44 0.654 -8.496 11.002 1.00 0.00 H new ATOM 0 HA THR A 44 1.990 -10.673 9.681 1.00 0.00 H new ATOM 0 HB THR A 44 0.139 -12.042 10.491 1.00 0.00 H new ATOM 0 HG1 THR A 44 -1.023 -9.711 11.674 1.00 0.00 H new ATOM 0 HG21 THR A 44 0.380 -11.641 12.920 1.00 0.00 H new ATOM 0 HG22 THR A 44 1.938 -11.519 12.068 1.00 0.00 H new ATOM 0 HG23 THR A 44 1.083 -10.043 12.577 1.00 0.00 H new ATOM 692 N ASP A 45 0.111 -11.378 7.876 1.00 0.00 N ATOM 693 CA ASP A 45 -0.563 -11.496 6.574 1.00 0.00 C ATOM 694 C ASP A 45 -2.061 -11.197 6.684 1.00 0.00 C ATOM 695 O ASP A 45 -2.657 -10.645 5.762 1.00 0.00 O ATOM 696 CB ASP A 45 -0.359 -12.895 6.000 1.00 0.00 C ATOM 697 CG ASP A 45 -0.788 -12.999 4.549 1.00 0.00 C ATOM 698 OD1 ASP A 45 -0.042 -12.524 3.669 1.00 0.00 O ATOM 699 OD2 ASP A 45 -1.862 -13.572 4.276 1.00 0.00 O ATOM 0 H ASP A 45 0.460 -12.261 8.248 1.00 0.00 H new ATOM 0 HA ASP A 45 -0.119 -10.758 5.906 1.00 0.00 H new ATOM 0 HB2 ASP A 45 0.693 -13.168 6.084 1.00 0.00 H new ATOM 0 HB3 ASP A 45 -0.924 -13.613 6.594 1.00 0.00 H new ATOM 704 N GLU A 46 -2.639 -11.538 7.840 1.00 0.00 N ATOM 705 CA GLU A 46 -4.050 -11.278 8.132 1.00 0.00 C ATOM 706 C GLU A 46 -4.314 -9.781 8.307 1.00 0.00 C ATOM 707 O GLU A 46 -5.321 -9.265 7.828 1.00 0.00 O ATOM 708 CB GLU A 46 -4.466 -12.025 9.400 1.00 0.00 C ATOM 709 CG GLU A 46 -4.254 -13.529 9.316 1.00 0.00 C ATOM 710 CD GLU A 46 -4.609 -14.244 10.599 1.00 0.00 C ATOM 711 OE1 GLU A 46 -3.738 -14.349 11.485 1.00 0.00 O ATOM 712 OE2 GLU A 46 -5.758 -14.709 10.728 1.00 0.00 O ATOM 0 H GLU A 46 -2.141 -12.002 8.599 1.00 0.00 H new ATOM 0 HA GLU A 46 -4.640 -11.633 7.287 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -3.900 -11.633 10.245 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -5.519 -11.825 9.601 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -4.858 -13.931 8.502 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -3.212 -13.731 9.070 1.00 0.00 H new ATOM 719 N GLU A 47 -3.382 -9.089 8.972 1.00 0.00 N ATOM 720 CA GLU A 47 -3.499 -7.650 9.221 1.00 0.00 C ATOM 721 C GLU A 47 -3.194 -6.825 7.968 1.00 0.00 C ATOM 722 O GLU A 47 -3.813 -5.791 7.746 1.00 0.00 O ATOM 723 CB GLU A 47 -2.559 -7.233 10.343 1.00 0.00 C ATOM 724 CG GLU A 47 -2.886 -7.850 11.689 1.00 0.00 C ATOM 725 CD GLU A 47 -1.859 -7.498 12.737 1.00 0.00 C ATOM 726 OE1 GLU A 47 -0.686 -7.905 12.583 1.00 0.00 O ATOM 727 OE2 GLU A 47 -2.219 -6.820 13.718 1.00 0.00 O ATOM 0 H GLU A 47 -2.532 -9.508 9.350 1.00 0.00 H new ATOM 0 HA GLU A 47 -4.532 -7.455 9.510 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -1.540 -7.506 10.069 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -2.584 -6.147 10.438 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -3.868 -7.509 12.015 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -2.943 -8.934 11.587 1.00 0.00 H new ATOM 734 N VAL A 48 -2.234 -7.299 7.162 1.00 0.00 N ATOM 735 CA VAL A 48 -1.877 -6.667 5.886 1.00 0.00 C ATOM 736 C VAL A 48 -3.034 -6.783 4.888 1.00 0.00 C ATOM 737 O VAL A 48 -3.301 -5.838 4.155 1.00 0.00 O ATOM 738 CB VAL A 48 -0.558 -7.268 5.303 1.00 0.00 C ATOM 739 CG1 VAL A 48 -0.313 -6.859 3.862 1.00 0.00 C ATOM 740 CG2 VAL A 48 0.627 -6.826 6.134 1.00 0.00 C ATOM 0 H VAL A 48 -1.684 -8.131 7.377 1.00 0.00 H new ATOM 0 HA VAL A 48 -1.694 -5.608 6.070 1.00 0.00 H new ATOM 0 HB VAL A 48 -0.673 -8.351 5.334 1.00 0.00 H new ATOM 0 HG11 VAL A 48 0.617 -7.306 3.510 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -1.139 -7.204 3.240 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -0.240 -5.773 3.799 1.00 0.00 H new ATOM 0 HG21 VAL A 48 1.541 -7.251 5.719 1.00 0.00 H new ATOM 0 HG22 VAL A 48 0.694 -5.738 6.122 1.00 0.00 H new ATOM 0 HG23 VAL A 48 0.500 -7.171 7.160 1.00 0.00 H new ATOM 750 N ASP A 49 -3.740 -7.925 4.916 1.00 0.00 N ATOM 751 CA ASP A 49 -4.957 -8.136 4.118 1.00 0.00 C ATOM 752 C ASP A 49 -6.018 -7.078 4.430 1.00 0.00 C ATOM 753 O ASP A 49 -6.625 -6.519 3.518 1.00 0.00 O ATOM 754 CB ASP A 49 -5.515 -9.539 4.392 1.00 0.00 C ATOM 755 CG ASP A 49 -6.801 -9.829 3.640 1.00 0.00 C ATOM 756 OD1 ASP A 49 -6.726 -10.231 2.469 1.00 0.00 O ATOM 757 OD2 ASP A 49 -7.890 -9.662 4.216 1.00 0.00 O ATOM 0 H ASP A 49 -3.483 -8.727 5.492 1.00 0.00 H new ATOM 0 HA ASP A 49 -4.696 -8.045 3.064 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -4.766 -10.281 4.117 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -5.695 -9.649 5.461 1.00 0.00 H new ATOM 762 N GLU A 50 -6.189 -6.786 5.722 1.00 0.00 N ATOM 763 CA GLU A 50 -7.136 -5.775 6.199 1.00 0.00 C ATOM 764 C GLU A 50 -6.758 -4.364 5.741 1.00 0.00 C ATOM 765 O GLU A 50 -7.628 -3.563 5.412 1.00 0.00 O ATOM 766 CB GLU A 50 -7.216 -5.807 7.722 1.00 0.00 C ATOM 767 CG GLU A 50 -7.737 -7.118 8.287 1.00 0.00 C ATOM 768 CD GLU A 50 -9.232 -7.291 8.124 1.00 0.00 C ATOM 769 OE1 GLU A 50 -9.678 -7.685 7.034 1.00 0.00 O ATOM 770 OE2 GLU A 50 -9.967 -7.032 9.095 1.00 0.00 O ATOM 0 H GLU A 50 -5.672 -7.247 6.470 1.00 0.00 H new ATOM 0 HA GLU A 50 -8.107 -6.018 5.768 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -6.224 -5.616 8.132 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -7.862 -4.996 8.059 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -7.227 -7.946 7.794 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -7.486 -7.174 9.346 1.00 0.00 H new ATOM 777 N MET A 51 -5.460 -4.071 5.695 1.00 0.00 N ATOM 778 CA MET A 51 -4.989 -2.750 5.277 1.00 0.00 C ATOM 779 C MET A 51 -5.042 -2.603 3.755 1.00 0.00 C ATOM 780 O MET A 51 -5.180 -1.495 3.256 1.00 0.00 O ATOM 781 CB MET A 51 -3.563 -2.485 5.770 1.00 0.00 C ATOM 782 CG MET A 51 -3.386 -2.647 7.273 1.00 0.00 C ATOM 783 SD MET A 51 -4.485 -1.600 8.250 1.00 0.00 S ATOM 784 CE MET A 51 -3.723 0.003 8.032 1.00 0.00 C ATOM 0 H MET A 51 -4.718 -4.726 5.941 1.00 0.00 H new ATOM 0 HA MET A 51 -5.656 -2.014 5.727 1.00 0.00 H new ATOM 0 HB2 MET A 51 -2.881 -3.165 5.259 1.00 0.00 H new ATOM 0 HB3 MET A 51 -3.275 -1.472 5.488 1.00 0.00 H new ATOM 0 HG2 MET A 51 -3.559 -3.689 7.540 1.00 0.00 H new ATOM 0 HG3 MET A 51 -2.353 -2.418 7.535 1.00 0.00 H new ATOM 0 HE1 MET A 51 -4.341 0.767 8.505 1.00 0.00 H new ATOM 0 HE2 MET A 51 -2.734 0.001 8.490 1.00 0.00 H new ATOM 0 HE3 MET A 51 -3.629 0.220 6.968 1.00 0.00 H new ATOM 794 N ILE A 52 -4.936 -3.729 3.037 1.00 0.00 N ATOM 795 CA ILE A 52 -5.038 -3.755 1.575 1.00 0.00 C ATOM 796 C ILE A 52 -6.484 -3.528 1.128 1.00 0.00 C ATOM 797 O ILE A 52 -6.714 -2.727 0.245 1.00 0.00 O ATOM 798 CB ILE A 52 -4.460 -5.092 0.982 1.00 0.00 C ATOM 799 CG1 ILE A 52 -2.923 -5.077 1.022 1.00 0.00 C ATOM 800 CG2 ILE A 52 -4.945 -5.388 -0.447 1.00 0.00 C ATOM 801 CD1 ILE A 52 -2.276 -3.952 0.224 1.00 0.00 C ATOM 0 H ILE A 52 -4.777 -4.646 3.455 1.00 0.00 H new ATOM 0 HA ILE A 52 -4.432 -2.938 1.183 1.00 0.00 H new ATOM 0 HB ILE A 52 -4.841 -5.894 1.614 1.00 0.00 H new ATOM 0 HG12 ILE A 52 -2.601 -4.999 2.060 1.00 0.00 H new ATOM 0 HG13 ILE A 52 -2.554 -6.031 0.644 1.00 0.00 H new ATOM 0 HG21 ILE A 52 -4.507 -6.324 -0.793 1.00 0.00 H new ATOM 0 HG22 ILE A 52 -6.032 -5.471 -0.452 1.00 0.00 H new ATOM 0 HG23 ILE A 52 -4.640 -4.578 -1.110 1.00 0.00 H new ATOM 0 HD11 ILE A 52 -1.192 -4.021 0.311 1.00 0.00 H new ATOM 0 HD12 ILE A 52 -2.563 -4.038 -0.824 1.00 0.00 H new ATOM 0 HD13 ILE A 52 -2.610 -2.991 0.614 1.00 0.00 H new ATOM 813 N ARG A 53 -7.448 -4.195 1.772 1.00 0.00 N ATOM 814 CA ARG A 53 -8.865 -4.062 1.394 1.00 0.00 C ATOM 815 C ARG A 53 -9.455 -2.705 1.827 1.00 0.00 C ATOM 816 O ARG A 53 -10.442 -2.246 1.257 1.00 0.00 O ATOM 817 CB ARG A 53 -9.688 -5.232 1.961 1.00 0.00 C ATOM 818 CG ARG A 53 -9.739 -5.303 3.478 1.00 0.00 C ATOM 819 CD ARG A 53 -10.041 -6.705 3.971 1.00 0.00 C ATOM 820 NE ARG A 53 -11.362 -7.182 3.574 1.00 0.00 N ATOM 821 CZ ARG A 53 -11.686 -8.469 3.440 1.00 0.00 C ATOM 822 NH1 ARG A 53 -10.776 -9.420 3.614 1.00 0.00 N ATOM 823 NH2 ARG A 53 -12.926 -8.802 3.120 1.00 0.00 N ATOM 0 H ARG A 53 -7.278 -4.829 2.553 1.00 0.00 H new ATOM 0 HA ARG A 53 -8.919 -4.097 0.306 1.00 0.00 H new ATOM 0 HB2 ARG A 53 -10.707 -5.158 1.581 1.00 0.00 H new ATOM 0 HB3 ARG A 53 -9.273 -6.166 1.582 1.00 0.00 H new ATOM 0 HG2 ARG A 53 -8.785 -4.972 3.889 1.00 0.00 H new ATOM 0 HG3 ARG A 53 -10.501 -4.617 3.848 1.00 0.00 H new ATOM 0 HD2 ARG A 53 -9.284 -7.389 3.587 1.00 0.00 H new ATOM 0 HD3 ARG A 53 -9.966 -6.725 5.058 1.00 0.00 H new ATOM 0 HE ARG A 53 -12.084 -6.486 3.387 1.00 0.00 H new ATOM 0 HH11 ARG A 53 -9.816 -9.170 3.853 1.00 0.00 H new ATOM 0 HH12 ARG A 53 -11.036 -10.401 3.509 1.00 0.00 H new ATOM 0 HH21 ARG A 53 -13.628 -8.076 2.977 1.00 0.00 H new ATOM 0 HH22 ARG A 53 -13.180 -9.785 3.016 1.00 0.00 H new ATOM 837 N GLU A 54 -8.831 -2.067 2.816 1.00 0.00 N ATOM 838 CA GLU A 54 -9.247 -0.748 3.267 1.00 0.00 C ATOM 839 C GLU A 54 -8.637 0.338 2.364 1.00 0.00 C ATOM 840 O GLU A 54 -9.262 1.361 2.100 1.00 0.00 O ATOM 841 CB GLU A 54 -8.841 -0.566 4.733 1.00 0.00 C ATOM 842 CG GLU A 54 -9.462 0.642 5.418 1.00 0.00 C ATOM 843 CD GLU A 54 -8.465 1.760 5.628 1.00 0.00 C ATOM 844 OE1 GLU A 54 -7.680 1.683 6.589 1.00 0.00 O ATOM 845 OE2 GLU A 54 -8.449 2.715 4.821 1.00 0.00 O ATOM 0 H GLU A 54 -8.031 -2.449 3.320 1.00 0.00 H new ATOM 0 HA GLU A 54 -10.331 -0.654 3.198 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -9.118 -1.463 5.287 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -7.756 -0.480 4.788 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -10.294 1.009 4.818 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -9.873 0.339 6.381 1.00 0.00 H new ATOM 852 N ALA A 55 -7.424 0.078 1.865 1.00 0.00 N ATOM 853 CA ALA A 55 -6.739 0.999 0.955 1.00 0.00 C ATOM 854 C ALA A 55 -7.295 0.911 -0.463 1.00 0.00 C ATOM 855 O ALA A 55 -7.337 1.906 -1.179 1.00 0.00 O ATOM 856 CB ALA A 55 -5.251 0.704 0.932 1.00 0.00 C ATOM 0 H ALA A 55 -6.895 -0.768 2.078 1.00 0.00 H new ATOM 0 HA ALA A 55 -6.910 2.010 1.326 1.00 0.00 H new ATOM 0 HB1 ALA A 55 -4.753 1.395 0.252 1.00 0.00 H new ATOM 0 HB2 ALA A 55 -4.841 0.823 1.935 1.00 0.00 H new ATOM 0 HB3 ALA A 55 -5.088 -0.319 0.593 1.00 0.00 H new ATOM 862 N ASP A 56 -7.725 -0.289 -0.847 1.00 0.00 N ATOM 863 CA ASP A 56 -8.172 -0.555 -2.202 1.00 0.00 C ATOM 864 C ASP A 56 -9.637 -0.198 -2.370 1.00 0.00 C ATOM 865 O ASP A 56 -10.538 -0.852 -1.833 1.00 0.00 O ATOM 866 CB ASP A 56 -7.927 -2.008 -2.589 1.00 0.00 C ATOM 867 CG ASP A 56 -7.670 -2.125 -4.067 1.00 0.00 C ATOM 868 OD1 ASP A 56 -6.627 -1.679 -4.510 1.00 0.00 O ATOM 869 OD2 ASP A 56 -8.521 -2.596 -4.805 1.00 0.00 O ATOM 0 H ASP A 56 -7.771 -1.097 -0.227 1.00 0.00 H new ATOM 0 HA ASP A 56 -7.587 0.075 -2.872 1.00 0.00 H new ATOM 0 HB2 ASP A 56 -7.074 -2.399 -2.034 1.00 0.00 H new ATOM 0 HB3 ASP A 56 -8.791 -2.614 -2.315 1.00 0.00 H new ATOM 874 N ILE A 57 -9.848 0.866 -3.118 1.00 0.00 N ATOM 875 CA ILE A 57 -11.158 1.443 -3.344 1.00 0.00 C ATOM 876 C ILE A 57 -11.942 0.658 -4.412 1.00 0.00 C ATOM 877 O ILE A 57 -13.154 0.475 -4.293 1.00 0.00 O ATOM 878 CB ILE A 57 -11.007 2.934 -3.769 1.00 0.00 C ATOM 879 CG1 ILE A 57 -10.144 3.697 -2.749 1.00 0.00 C ATOM 880 CG2 ILE A 57 -12.366 3.606 -3.899 1.00 0.00 C ATOM 881 CD1 ILE A 57 -9.758 5.095 -3.189 1.00 0.00 C ATOM 0 H ILE A 57 -9.097 1.364 -3.596 1.00 0.00 H new ATOM 0 HA ILE A 57 -11.723 1.386 -2.413 1.00 0.00 H new ATOM 0 HB ILE A 57 -10.516 2.956 -4.742 1.00 0.00 H new ATOM 0 HG12 ILE A 57 -10.687 3.761 -1.806 1.00 0.00 H new ATOM 0 HG13 ILE A 57 -9.237 3.125 -2.556 1.00 0.00 H new ATOM 0 HG21 ILE A 57 -12.231 4.646 -4.197 1.00 0.00 H new ATOM 0 HG22 ILE A 57 -12.958 3.087 -4.653 1.00 0.00 H new ATOM 0 HG23 ILE A 57 -12.884 3.567 -2.941 1.00 0.00 H new ATOM 0 HD11 ILE A 57 -9.151 5.565 -2.415 1.00 0.00 H new ATOM 0 HD12 ILE A 57 -9.186 5.040 -4.115 1.00 0.00 H new ATOM 0 HD13 ILE A 57 -10.659 5.686 -3.353 1.00 0.00 H new ATOM 893 N ASP A 58 -11.240 0.157 -5.427 1.00 0.00 N ATOM 894 CA ASP A 58 -11.896 -0.437 -6.600 1.00 0.00 C ATOM 895 C ASP A 58 -12.080 -1.968 -6.485 1.00 0.00 C ATOM 896 O ASP A 58 -12.825 -2.559 -7.267 1.00 0.00 O ATOM 897 CB ASP A 58 -11.107 -0.080 -7.885 1.00 0.00 C ATOM 898 CG ASP A 58 -9.637 -0.474 -7.846 1.00 0.00 C ATOM 899 OD1 ASP A 58 -9.319 -1.537 -7.335 1.00 0.00 O ATOM 900 OD2 ASP A 58 -8.771 0.275 -8.312 1.00 0.00 O ATOM 0 H ASP A 58 -10.221 0.148 -5.465 1.00 0.00 H new ATOM 0 HA ASP A 58 -12.898 -0.011 -6.652 1.00 0.00 H new ATOM 0 HB2 ASP A 58 -11.580 -0.570 -8.736 1.00 0.00 H new ATOM 0 HB3 ASP A 58 -11.179 0.994 -8.055 1.00 0.00 H new ATOM 905 N GLY A 59 -11.428 -2.590 -5.492 1.00 0.00 N ATOM 906 CA GLY A 59 -11.517 -4.037 -5.288 1.00 0.00 C ATOM 907 C GLY A 59 -10.795 -4.888 -6.342 1.00 0.00 C ATOM 908 O GLY A 59 -11.376 -5.838 -6.867 1.00 0.00 O ATOM 0 H GLY A 59 -10.833 -2.109 -4.818 1.00 0.00 H new ATOM 0 HA2 GLY A 59 -11.107 -4.276 -4.307 1.00 0.00 H new ATOM 0 HA3 GLY A 59 -12.569 -4.322 -5.271 1.00 0.00 H new ATOM 912 N ASP A 60 -9.535 -4.560 -6.650 1.00 0.00 N ATOM 913 CA ASP A 60 -8.710 -5.404 -7.531 1.00 0.00 C ATOM 914 C ASP A 60 -7.625 -6.144 -6.723 1.00 0.00 C ATOM 915 O ASP A 60 -7.028 -7.108 -7.204 1.00 0.00 O ATOM 916 CB ASP A 60 -8.064 -4.605 -8.702 1.00 0.00 C ATOM 917 CG ASP A 60 -7.231 -3.382 -8.276 1.00 0.00 C ATOM 918 OD1 ASP A 60 -6.773 -3.325 -7.153 1.00 0.00 O ATOM 919 OD2 ASP A 60 -7.077 -2.431 -9.046 1.00 0.00 O ATOM 0 H ASP A 60 -9.064 -3.723 -6.307 1.00 0.00 H new ATOM 0 HA ASP A 60 -9.383 -6.135 -7.978 1.00 0.00 H new ATOM 0 HB2 ASP A 60 -7.425 -5.279 -9.273 1.00 0.00 H new ATOM 0 HB3 ASP A 60 -8.855 -4.271 -9.373 1.00 0.00 H new ATOM 924 N GLY A 61 -7.387 -5.675 -5.494 1.00 0.00 N ATOM 925 CA GLY A 61 -6.390 -6.291 -4.629 1.00 0.00 C ATOM 926 C GLY A 61 -5.058 -5.548 -4.600 1.00 0.00 C ATOM 927 O GLY A 61 -4.202 -5.851 -3.769 1.00 0.00 O ATOM 0 H GLY A 61 -7.870 -4.876 -5.083 1.00 0.00 H new ATOM 0 HA2 GLY A 61 -6.787 -6.347 -3.615 1.00 0.00 H new ATOM 0 HA3 GLY A 61 -6.217 -7.315 -4.961 1.00 0.00 H new ATOM 931 N GLN A 62 -4.867 -4.592 -5.508 1.00 0.00 N ATOM 932 CA GLN A 62 -3.612 -3.846 -5.591 1.00 0.00 C ATOM 933 C GLN A 62 -3.875 -2.337 -5.585 1.00 0.00 C ATOM 934 O GLN A 62 -4.648 -1.805 -6.400 1.00 0.00 O ATOM 935 CB GLN A 62 -2.835 -4.167 -6.860 1.00 0.00 C ATOM 936 CG GLN A 62 -2.855 -5.618 -7.324 1.00 0.00 C ATOM 937 CD GLN A 62 -1.875 -5.863 -8.464 1.00 0.00 C ATOM 938 OE1 GLN A 62 -0.803 -5.254 -8.533 1.00 0.00 O ATOM 939 NE2 GLN A 62 -2.242 -6.737 -9.381 1.00 0.00 N ATOM 0 H GLN A 62 -5.566 -4.316 -6.197 1.00 0.00 H new ATOM 0 HA GLN A 62 -3.027 -4.143 -4.721 1.00 0.00 H new ATOM 0 HB2 GLN A 62 -3.227 -3.546 -7.666 1.00 0.00 H new ATOM 0 HB3 GLN A 62 -1.797 -3.873 -6.707 1.00 0.00 H new ATOM 0 HG2 GLN A 62 -2.608 -6.270 -6.486 1.00 0.00 H new ATOM 0 HG3 GLN A 62 -3.862 -5.882 -7.648 1.00 0.00 H new ATOM 0 HE21 GLN A 62 -3.134 -7.223 -9.294 1.00 0.00 H new ATOM 0 HE22 GLN A 62 -1.633 -6.927 -10.177 1.00 0.00 H new ATOM 948 N VAL A 63 -3.146 -1.651 -4.742 1.00 0.00 N ATOM 949 CA VAL A 63 -3.436 -0.272 -4.381 1.00 0.00 C ATOM 950 C VAL A 63 -2.632 0.706 -5.243 1.00 0.00 C ATOM 951 O VAL A 63 -1.422 0.838 -5.076 1.00 0.00 O ATOM 952 CB VAL A 63 -3.121 -0.056 -2.870 1.00 0.00 C ATOM 953 CG1 VAL A 63 -3.479 1.342 -2.409 1.00 0.00 C ATOM 954 CG2 VAL A 63 -3.841 -1.087 -2.011 1.00 0.00 C ATOM 0 H VAL A 63 -2.322 -2.032 -4.277 1.00 0.00 H new ATOM 0 HA VAL A 63 -4.493 -0.077 -4.562 1.00 0.00 H new ATOM 0 HB VAL A 63 -2.045 -0.183 -2.751 1.00 0.00 H new ATOM 0 HG11 VAL A 63 -3.243 1.448 -1.350 1.00 0.00 H new ATOM 0 HG12 VAL A 63 -2.908 2.072 -2.983 1.00 0.00 H new ATOM 0 HG13 VAL A 63 -4.544 1.514 -2.562 1.00 0.00 H new ATOM 0 HG21 VAL A 63 -3.605 -0.915 -0.961 1.00 0.00 H new ATOM 0 HG22 VAL A 63 -4.917 -0.997 -2.160 1.00 0.00 H new ATOM 0 HG23 VAL A 63 -3.517 -2.088 -2.296 1.00 0.00 H new ATOM 964 N ASN A 64 -3.307 1.402 -6.168 1.00 0.00 N ATOM 965 CA ASN A 64 -2.625 2.382 -7.019 1.00 0.00 C ATOM 966 C ASN A 64 -2.472 3.718 -6.275 1.00 0.00 C ATOM 967 O ASN A 64 -2.836 3.810 -5.102 1.00 0.00 O ATOM 968 CB ASN A 64 -3.329 2.553 -8.400 1.00 0.00 C ATOM 969 CG ASN A 64 -4.481 3.555 -8.462 1.00 0.00 C ATOM 970 OD1 ASN A 64 -4.274 4.731 -8.749 1.00 0.00 O ATOM 971 ND2 ASN A 64 -5.692 3.103 -8.242 1.00 0.00 N ATOM 0 H ASN A 64 -4.307 1.307 -6.343 1.00 0.00 H new ATOM 0 HA ASN A 64 -1.627 2.003 -7.238 1.00 0.00 H new ATOM 0 HB2 ASN A 64 -2.578 2.852 -9.131 1.00 0.00 H new ATOM 0 HB3 ASN A 64 -3.707 1.580 -8.712 1.00 0.00 H new ATOM 0 HD21 ASN A 64 -6.491 3.733 -8.308 1.00 0.00 H new ATOM 0 HD22 ASN A 64 -5.835 2.121 -8.005 1.00 0.00 H new ATOM 978 N TYR A 65 -1.906 4.723 -6.959 1.00 0.00 N ATOM 979 CA TYR A 65 -1.635 6.050 -6.389 1.00 0.00 C ATOM 980 C TYR A 65 -2.846 6.680 -5.677 1.00 0.00 C ATOM 981 O TYR A 65 -2.734 7.024 -4.506 1.00 0.00 O ATOM 982 CB TYR A 65 -1.110 6.985 -7.491 1.00 0.00 C ATOM 983 CG TYR A 65 -0.937 8.427 -7.050 1.00 0.00 C ATOM 984 CD1 TYR A 65 -0.004 8.779 -6.080 1.00 0.00 C ATOM 985 CD2 TYR A 65 -1.726 9.436 -7.598 1.00 0.00 C ATOM 986 CE1 TYR A 65 0.126 10.087 -5.664 1.00 0.00 C ATOM 987 CE2 TYR A 65 -1.593 10.746 -7.188 1.00 0.00 C ATOM 988 CZ TYR A 65 -0.667 11.065 -6.223 1.00 0.00 C ATOM 989 OH TYR A 65 -0.540 12.367 -5.809 1.00 0.00 O ATOM 0 H TYR A 65 -1.621 4.636 -7.934 1.00 0.00 H new ATOM 0 HA TYR A 65 -0.878 5.913 -5.617 1.00 0.00 H new ATOM 0 HB2 TYR A 65 -0.151 6.608 -7.846 1.00 0.00 H new ATOM 0 HB3 TYR A 65 -1.798 6.955 -8.336 1.00 0.00 H new ATOM 0 HD1 TYR A 65 0.627 8.017 -5.647 1.00 0.00 H new ATOM 0 HD2 TYR A 65 -2.454 9.188 -8.356 1.00 0.00 H new ATOM 0 HE1 TYR A 65 0.847 10.344 -4.902 1.00 0.00 H new ATOM 0 HE2 TYR A 65 -2.212 11.517 -7.622 1.00 0.00 H new ATOM 0 HH TYR A 65 -1.379 12.846 -5.973 1.00 0.00 H new ATOM 999 N GLU A 66 -3.994 6.785 -6.357 1.00 0.00 N ATOM 1000 CA GLU A 66 -5.161 7.476 -5.790 1.00 0.00 C ATOM 1001 C GLU A 66 -5.820 6.673 -4.660 1.00 0.00 C ATOM 1002 O GLU A 66 -6.407 7.254 -3.747 1.00 0.00 O ATOM 1003 CB GLU A 66 -6.193 7.819 -6.870 1.00 0.00 C ATOM 1004 CG GLU A 66 -6.722 6.626 -7.646 1.00 0.00 C ATOM 1005 CD GLU A 66 -7.878 6.994 -8.543 1.00 0.00 C ATOM 1006 OE1 GLU A 66 -7.661 7.727 -9.527 1.00 0.00 O ATOM 1007 OE2 GLU A 66 -9.011 6.562 -8.254 1.00 0.00 O ATOM 0 H GLU A 66 -4.141 6.405 -7.292 1.00 0.00 H new ATOM 0 HA GLU A 66 -4.788 8.406 -5.362 1.00 0.00 H new ATOM 0 HB2 GLU A 66 -7.033 8.331 -6.401 1.00 0.00 H new ATOM 0 HB3 GLU A 66 -5.744 8.521 -7.572 1.00 0.00 H new ATOM 0 HG2 GLU A 66 -5.919 6.202 -8.248 1.00 0.00 H new ATOM 0 HG3 GLU A 66 -7.039 5.852 -6.947 1.00 0.00 H new ATOM 1014 N GLU A 67 -5.683 5.343 -4.717 1.00 0.00 N ATOM 1015 CA GLU A 67 -6.189 4.459 -3.674 1.00 0.00 C ATOM 1016 C GLU A 67 -5.360 4.602 -2.399 1.00 0.00 C ATOM 1017 O GLU A 67 -5.890 4.570 -1.285 1.00 0.00 O ATOM 1018 CB GLU A 67 -6.173 3.015 -4.168 1.00 0.00 C ATOM 1019 CG GLU A 67 -7.173 2.745 -5.270 1.00 0.00 C ATOM 1020 CD GLU A 67 -7.176 1.303 -5.718 1.00 0.00 C ATOM 1021 OE1 GLU A 67 -6.236 0.852 -6.403 1.00 0.00 O ATOM 1022 OE2 GLU A 67 -8.138 0.604 -5.419 1.00 0.00 O ATOM 0 H GLU A 67 -5.220 4.857 -5.485 1.00 0.00 H new ATOM 0 HA GLU A 67 -7.216 4.740 -3.441 1.00 0.00 H new ATOM 0 HB2 GLU A 67 -5.173 2.773 -4.528 1.00 0.00 H new ATOM 0 HB3 GLU A 67 -6.379 2.350 -3.330 1.00 0.00 H new ATOM 0 HG2 GLU A 67 -8.170 3.015 -4.923 1.00 0.00 H new ATOM 0 HG3 GLU A 67 -6.948 3.385 -6.123 1.00 0.00 H new ATOM 1029 N PHE A 68 -4.055 4.816 -2.581 1.00 0.00 N ATOM 1030 CA PHE A 68 -3.129 4.996 -1.475 1.00 0.00 C ATOM 1031 C PHE A 68 -3.312 6.368 -0.823 1.00 0.00 C ATOM 1032 O PHE A 68 -3.173 6.482 0.380 1.00 0.00 O ATOM 1033 CB PHE A 68 -1.683 4.815 -1.960 1.00 0.00 C ATOM 1034 CG PHE A 68 -0.659 4.787 -0.853 1.00 0.00 C ATOM 1035 CD1 PHE A 68 -0.691 3.797 0.118 1.00 0.00 C ATOM 1036 CD2 PHE A 68 0.337 5.745 -0.788 1.00 0.00 C ATOM 1037 CE1 PHE A 68 0.251 3.767 1.127 1.00 0.00 C ATOM 1038 CE2 PHE A 68 1.279 5.720 0.220 1.00 0.00 C ATOM 1039 CZ PHE A 68 1.236 4.730 1.177 1.00 0.00 C ATOM 0 H PHE A 68 -3.617 4.868 -3.501 1.00 0.00 H new ATOM 0 HA PHE A 68 -3.343 4.238 -0.722 1.00 0.00 H new ATOM 0 HB2 PHE A 68 -1.615 3.886 -2.526 1.00 0.00 H new ATOM 0 HB3 PHE A 68 -1.438 5.625 -2.646 1.00 0.00 H new ATOM 0 HD1 PHE A 68 -1.462 3.041 0.084 1.00 0.00 H new ATOM 0 HD2 PHE A 68 0.378 6.523 -1.536 1.00 0.00 H new ATOM 0 HE1 PHE A 68 0.216 2.990 1.876 1.00 0.00 H new ATOM 0 HE2 PHE A 68 2.049 6.476 0.259 1.00 0.00 H new ATOM 0 HZ PHE A 68 1.973 4.708 1.966 1.00 0.00 H new ATOM 1049 N VAL A 69 -3.678 7.385 -1.615 1.00 0.00 N ATOM 1050 CA VAL A 69 -3.888 8.748 -1.100 1.00 0.00 C ATOM 1051 C VAL A 69 -5.109 8.789 -0.183 1.00 0.00 C ATOM 1052 O VAL A 69 -5.077 9.411 0.865 1.00 0.00 O ATOM 1053 CB VAL A 69 -4.033 9.796 -2.254 1.00 0.00 C ATOM 1054 CG1 VAL A 69 -4.359 11.192 -1.734 1.00 0.00 C ATOM 1055 CG2 VAL A 69 -2.766 9.866 -3.086 1.00 0.00 C ATOM 0 H VAL A 69 -3.836 7.290 -2.618 1.00 0.00 H new ATOM 0 HA VAL A 69 -3.003 9.019 -0.525 1.00 0.00 H new ATOM 0 HB VAL A 69 -4.865 9.456 -2.871 1.00 0.00 H new ATOM 0 HG11 VAL A 69 -4.449 11.881 -2.574 1.00 0.00 H new ATOM 0 HG12 VAL A 69 -5.300 11.165 -1.184 1.00 0.00 H new ATOM 0 HG13 VAL A 69 -3.561 11.529 -1.072 1.00 0.00 H new ATOM 0 HG21 VAL A 69 -2.893 10.601 -3.881 1.00 0.00 H new ATOM 0 HG22 VAL A 69 -1.930 10.158 -2.451 1.00 0.00 H new ATOM 0 HG23 VAL A 69 -2.564 8.889 -3.525 1.00 0.00 H new ATOM 1065 N GLN A 70 -6.147 8.056 -0.544 1.00 0.00 N ATOM 1066 CA GLN A 70 -7.368 8.031 0.247 1.00 0.00 C ATOM 1067 C GLN A 70 -7.247 7.123 1.473 1.00 0.00 C ATOM 1068 O GLN A 70 -8.036 7.223 2.401 1.00 0.00 O ATOM 1069 CB GLN A 70 -8.573 7.660 -0.612 1.00 0.00 C ATOM 1070 CG GLN A 70 -8.811 8.609 -1.792 1.00 0.00 C ATOM 1071 CD GLN A 70 -8.742 10.095 -1.436 1.00 0.00 C ATOM 1072 OE1 GLN A 70 -9.084 10.520 -0.328 1.00 0.00 O ATOM 1073 NE2 GLN A 70 -8.267 10.893 -2.380 1.00 0.00 N ATOM 0 H GLN A 70 -6.171 7.470 -1.379 1.00 0.00 H new ATOM 0 HA GLN A 70 -7.526 9.041 0.624 1.00 0.00 H new ATOM 0 HB2 GLN A 70 -8.437 6.648 -0.994 1.00 0.00 H new ATOM 0 HB3 GLN A 70 -9.464 7.646 0.016 1.00 0.00 H new ATOM 0 HG2 GLN A 70 -8.072 8.399 -2.565 1.00 0.00 H new ATOM 0 HG3 GLN A 70 -9.790 8.396 -2.221 1.00 0.00 H new ATOM 0 HE21 GLN A 70 -7.994 10.507 -3.284 1.00 0.00 H new ATOM 0 HE22 GLN A 70 -8.174 11.893 -2.203 1.00 0.00 H new ATOM 1082 N HIS A 71 -6.297 6.205 1.447 1.00 0.00 N ATOM 1083 CA HIS A 71 -5.932 5.449 2.638 1.00 0.00 C ATOM 1084 C HIS A 71 -5.101 6.323 3.608 1.00 0.00 C ATOM 1085 O HIS A 71 -5.208 6.177 4.821 1.00 0.00 O ATOM 1086 CB HIS A 71 -5.154 4.197 2.203 1.00 0.00 C ATOM 1087 CG HIS A 71 -4.681 3.314 3.320 1.00 0.00 C ATOM 1088 ND1 HIS A 71 -5.531 2.609 4.141 1.00 0.00 N ATOM 1089 CD2 HIS A 71 -3.432 3.020 3.734 1.00 0.00 C ATOM 1090 CE1 HIS A 71 -4.824 1.927 5.014 1.00 0.00 C ATOM 1091 NE2 HIS A 71 -3.544 2.158 4.795 1.00 0.00 N ATOM 0 H HIS A 71 -5.762 5.963 0.613 1.00 0.00 H new ATOM 0 HA HIS A 71 -6.830 5.144 3.175 1.00 0.00 H new ATOM 0 HB2 HIS A 71 -5.788 3.608 1.540 1.00 0.00 H new ATOM 0 HB3 HIS A 71 -4.289 4.512 1.620 1.00 0.00 H new ATOM 0 HD1 HIS A 71 -6.549 2.615 4.081 1.00 0.00 H new ATOM 0 HD2 HIS A 71 -2.513 3.394 3.309 1.00 0.00 H new ATOM 0 HE1 HIS A 71 -5.225 1.284 5.783 1.00 0.00 H new ATOM 1100 N MET A 72 -4.295 7.224 3.056 1.00 0.00 N ATOM 1101 CA MET A 72 -3.348 8.017 3.843 1.00 0.00 C ATOM 1102 C MET A 72 -3.989 9.269 4.446 1.00 0.00 C ATOM 1103 O MET A 72 -3.850 9.518 5.645 1.00 0.00 O ATOM 1104 CB MET A 72 -2.149 8.401 2.974 1.00 0.00 C ATOM 1105 CG MET A 72 -1.218 7.237 2.668 1.00 0.00 C ATOM 1106 SD MET A 72 -0.095 6.818 4.012 1.00 0.00 S ATOM 1107 CE MET A 72 1.137 8.102 3.819 1.00 0.00 C ATOM 0 H MET A 72 -4.277 7.427 2.057 1.00 0.00 H new ATOM 0 HA MET A 72 -3.018 7.398 4.677 1.00 0.00 H new ATOM 0 HB2 MET A 72 -2.511 8.821 2.036 1.00 0.00 H new ATOM 0 HB3 MET A 72 -1.583 9.185 3.477 1.00 0.00 H new ATOM 0 HG2 MET A 72 -1.818 6.360 2.424 1.00 0.00 H new ATOM 0 HG3 MET A 72 -0.632 7.478 1.781 1.00 0.00 H new ATOM 0 HE1 MET A 72 1.961 7.922 4.509 1.00 0.00 H new ATOM 0 HE2 MET A 72 1.513 8.095 2.796 1.00 0.00 H new ATOM 0 HE3 MET A 72 0.689 9.072 4.034 1.00 0.00 H new ATOM 1117 N THR A 73 -4.678 10.052 3.625 1.00 0.00 N ATOM 1118 CA THR A 73 -5.261 11.305 4.086 1.00 0.00 C ATOM 1119 C THR A 73 -6.767 11.215 4.221 1.00 0.00 C ATOM 1120 O THR A 73 -7.334 11.890 5.089 1.00 0.00 O ATOM 1121 CB THR A 73 -4.850 12.492 3.183 1.00 0.00 C ATOM 1122 OG1 THR A 73 -5.198 13.736 3.793 1.00 0.00 O ATOM 1123 CG2 THR A 73 -5.449 12.447 1.778 1.00 0.00 C ATOM 0 H THR A 73 -4.846 9.843 2.641 1.00 0.00 H new ATOM 0 HA THR A 73 -4.858 11.492 5.081 1.00 0.00 H new ATOM 0 HB THR A 73 -3.769 12.403 3.074 1.00 0.00 H new ATOM 0 HG1 THR A 73 -4.929 14.474 3.207 1.00 0.00 H new ATOM 0 HG21 THR A 73 -5.111 13.314 1.211 1.00 0.00 H new ATOM 0 HG22 THR A 73 -5.127 11.536 1.274 1.00 0.00 H new ATOM 0 HG23 THR A 73 -6.537 12.459 1.846 1.00 0.00 H new