USER MOD reduce.3.24.130724 H: found=0, std=0, add=487, rem=0, adj=11 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 36 MET CE :methyl -120:sc= 0 (180deg=-0.096) USER MOD Set 1.2: A 51 MET CE :methyl 153:sc= -0.241 (180deg=-0.952) USER MOD Single : A 8 SER OG : rot 180:sc= 0.0541 USER MOD Single : A 21 LYS NZ :NH3+ -122:sc= 0.134 (180deg=0.111) USER MOD Single : A 24 ASN : amide:sc= -0.368 K(o=-0.37,f=-2.8!) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 34 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 37 THR OG1 : rot 73:sc= 0.767 USER MOD Single : A 38 ASN : amide:sc= 0 K(o=0,f=-0.69) USER MOD Single : A 42 LYS NZ :NH3+ 175:sc= 0.399 (180deg=0.389) USER MOD Single : A 44 THR OG1 : rot -71:sc= 0.619 USER MOD Single : A 62 GLN : amide:sc= 0 K(o=0,f=-1.5) USER MOD Single : A 64 ASN : amide:sc= -0.202 X(o=-0.2,f=-0.28) USER MOD Single : A 65 TYR OH : rot -152:sc= -0.522 USER MOD Single : A 70 GLN : amide:sc= -0.169 X(o=-0.17,f=-0.48) USER MOD Single : A 71 HIS : no HD1:sc= -1.42 K(o=-1.4,f=-2.6!) USER MOD Single : A 72 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 73 THR OG1 : rot -75:sc= 1 USER MOD ----------------------------------------------------------------- ATOM 110 N SER A 8 0.157 17.697 1.480 1.00 0.00 N ATOM 111 CA SER A 8 -0.500 17.530 0.162 1.00 0.00 C ATOM 112 C SER A 8 -0.404 16.084 -0.383 1.00 0.00 C ATOM 113 O SER A 8 -0.194 15.130 0.373 1.00 0.00 O ATOM 114 CB SER A 8 0.028 18.571 -0.860 1.00 0.00 C ATOM 115 OG SER A 8 1.382 18.349 -1.229 1.00 0.00 O ATOM 0 HA SER A 8 -1.563 17.719 0.315 1.00 0.00 H new ATOM 0 HB2 SER A 8 -0.596 18.543 -1.754 1.00 0.00 H new ATOM 0 HB3 SER A 8 -0.068 19.570 -0.435 1.00 0.00 H new ATOM 0 HG SER A 8 1.661 19.032 -1.874 1.00 0.00 H new ATOM 121 N GLU A 9 -0.614 15.930 -1.694 1.00 0.00 N ATOM 122 CA GLU A 9 -0.416 14.644 -2.362 1.00 0.00 C ATOM 123 C GLU A 9 1.064 14.358 -2.638 1.00 0.00 C ATOM 124 O GLU A 9 1.412 13.230 -2.951 1.00 0.00 O ATOM 125 CB GLU A 9 -1.169 14.594 -3.691 1.00 0.00 C ATOM 126 CG GLU A 9 -2.678 14.608 -3.574 1.00 0.00 C ATOM 127 CD GLU A 9 -3.339 14.384 -4.914 1.00 0.00 C ATOM 128 OE1 GLU A 9 -3.463 13.216 -5.333 1.00 0.00 O ATOM 129 OE2 GLU A 9 -3.713 15.377 -5.563 1.00 0.00 O ATOM 0 H GLU A 9 -0.921 16.681 -2.312 1.00 0.00 H new ATOM 0 HA GLU A 9 -0.804 13.886 -1.681 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -0.859 15.444 -4.299 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -0.870 13.693 -4.227 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -2.997 13.834 -2.876 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -3.003 15.563 -3.162 1.00 0.00 H new ATOM 136 N GLU A 10 1.923 15.383 -2.520 1.00 0.00 N ATOM 137 CA GLU A 10 3.353 15.257 -2.844 1.00 0.00 C ATOM 138 C GLU A 10 4.111 14.415 -1.816 1.00 0.00 C ATOM 139 O GLU A 10 5.047 13.691 -2.174 1.00 0.00 O ATOM 140 CB GLU A 10 4.010 16.633 -2.965 1.00 0.00 C ATOM 141 CG GLU A 10 3.404 17.499 -4.055 1.00 0.00 C ATOM 142 CD GLU A 10 4.263 18.700 -4.383 1.00 0.00 C ATOM 143 OE1 GLU A 10 4.210 19.697 -3.644 1.00 0.00 O ATOM 144 OE2 GLU A 10 4.990 18.649 -5.392 1.00 0.00 O ATOM 0 H GLU A 10 1.650 16.313 -2.201 1.00 0.00 H new ATOM 0 HA GLU A 10 3.408 14.744 -3.804 1.00 0.00 H new ATOM 0 HB2 GLU A 10 3.926 17.152 -2.010 1.00 0.00 H new ATOM 0 HB3 GLU A 10 5.074 16.503 -3.164 1.00 0.00 H new ATOM 0 HG2 GLU A 10 3.263 16.900 -4.955 1.00 0.00 H new ATOM 0 HG3 GLU A 10 2.417 17.837 -3.740 1.00 0.00 H new ATOM 151 N GLU A 11 3.689 14.500 -0.547 1.00 0.00 N ATOM 152 CA GLU A 11 4.228 13.650 0.516 1.00 0.00 C ATOM 153 C GLU A 11 3.752 12.207 0.317 1.00 0.00 C ATOM 154 O GLU A 11 4.464 11.257 0.637 1.00 0.00 O ATOM 155 CB GLU A 11 3.786 14.181 1.887 1.00 0.00 C ATOM 156 CG GLU A 11 4.388 13.435 3.066 1.00 0.00 C ATOM 157 CD GLU A 11 4.002 14.028 4.397 1.00 0.00 C ATOM 158 OE1 GLU A 11 2.909 13.700 4.898 1.00 0.00 O ATOM 159 OE2 GLU A 11 4.797 14.814 4.952 1.00 0.00 O ATOM 0 H GLU A 11 2.972 15.154 -0.233 1.00 0.00 H new ATOM 0 HA GLU A 11 5.317 13.667 0.474 1.00 0.00 H new ATOM 0 HB2 GLU A 11 4.057 15.234 1.961 1.00 0.00 H new ATOM 0 HB3 GLU A 11 2.699 14.126 1.953 1.00 0.00 H new ATOM 0 HG2 GLU A 11 4.068 12.394 3.032 1.00 0.00 H new ATOM 0 HG3 GLU A 11 5.474 13.438 2.974 1.00 0.00 H new ATOM 166 N ILE A 12 2.563 12.068 -0.270 1.00 0.00 N ATOM 167 CA ILE A 12 1.954 10.765 -0.517 1.00 0.00 C ATOM 168 C ILE A 12 2.570 10.105 -1.766 1.00 0.00 C ATOM 169 O ILE A 12 2.579 8.892 -1.879 1.00 0.00 O ATOM 170 CB ILE A 12 0.408 10.881 -0.675 1.00 0.00 C ATOM 171 CG1 ILE A 12 -0.212 11.738 0.449 1.00 0.00 C ATOM 172 CG2 ILE A 12 -0.245 9.504 -0.688 1.00 0.00 C ATOM 173 CD1 ILE A 12 0.016 11.207 1.852 1.00 0.00 C ATOM 0 H ILE A 12 1.997 12.856 -0.586 1.00 0.00 H new ATOM 0 HA ILE A 12 2.158 10.136 0.349 1.00 0.00 H new ATOM 0 HB ILE A 12 0.220 11.372 -1.630 1.00 0.00 H new ATOM 0 HG12 ILE A 12 0.197 12.746 0.386 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -1.285 11.818 0.276 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -1.324 9.614 -0.799 1.00 0.00 H new ATOM 0 HG22 ILE A 12 0.148 8.923 -1.522 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -0.027 8.989 0.248 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -0.455 11.874 2.574 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -0.419 10.211 1.939 1.00 0.00 H new ATOM 0 HD13 ILE A 12 1.086 11.154 2.051 1.00 0.00 H new ATOM 185 N ARG A 13 3.112 10.919 -2.680 1.00 0.00 N ATOM 186 CA ARG A 13 3.852 10.420 -3.851 1.00 0.00 C ATOM 187 C ARG A 13 5.160 9.769 -3.423 1.00 0.00 C ATOM 188 O ARG A 13 5.550 8.720 -3.943 1.00 0.00 O ATOM 189 CB ARG A 13 4.155 11.560 -4.826 1.00 0.00 C ATOM 190 CG ARG A 13 2.928 12.111 -5.515 1.00 0.00 C ATOM 191 CD ARG A 13 3.230 13.386 -6.271 1.00 0.00 C ATOM 192 NE ARG A 13 2.030 13.937 -6.898 1.00 0.00 N ATOM 193 CZ ARG A 13 1.961 15.134 -7.489 1.00 0.00 C ATOM 194 NH1 ARG A 13 3.024 15.935 -7.528 1.00 0.00 N ATOM 195 NH2 ARG A 13 0.821 15.524 -8.048 1.00 0.00 N ATOM 0 H ARG A 13 3.052 11.936 -2.632 1.00 0.00 H new ATOM 0 HA ARG A 13 3.226 9.679 -4.347 1.00 0.00 H new ATOM 0 HB2 ARG A 13 4.651 12.367 -4.286 1.00 0.00 H new ATOM 0 HB3 ARG A 13 4.856 11.204 -5.581 1.00 0.00 H new ATOM 0 HG2 ARG A 13 2.533 11.365 -6.205 1.00 0.00 H new ATOM 0 HG3 ARG A 13 2.151 12.303 -4.775 1.00 0.00 H new ATOM 0 HD2 ARG A 13 3.655 14.122 -5.589 1.00 0.00 H new ATOM 0 HD3 ARG A 13 3.982 13.187 -7.035 1.00 0.00 H new ATOM 0 HE ARG A 13 1.184 13.367 -6.884 1.00 0.00 H new ATOM 0 HH11 ARG A 13 3.903 15.637 -7.104 1.00 0.00 H new ATOM 0 HH12 ARG A 13 2.960 16.846 -7.982 1.00 0.00 H new ATOM 0 HH21 ARG A 13 0.006 14.911 -8.024 1.00 0.00 H new ATOM 0 HH22 ARG A 13 0.761 16.436 -8.501 1.00 0.00 H new ATOM 209 N GLU A 14 5.819 10.399 -2.448 1.00 0.00 N ATOM 210 CA GLU A 14 7.042 9.871 -1.863 1.00 0.00 C ATOM 211 C GLU A 14 6.747 8.643 -0.997 1.00 0.00 C ATOM 212 O GLU A 14 7.519 7.694 -1.002 1.00 0.00 O ATOM 213 CB GLU A 14 7.740 10.967 -1.050 1.00 0.00 C ATOM 214 CG GLU A 14 8.951 10.483 -0.273 1.00 0.00 C ATOM 215 CD GLU A 14 9.628 11.574 0.506 1.00 0.00 C ATOM 216 OE1 GLU A 14 8.970 12.192 1.364 1.00 0.00 O ATOM 217 OE2 GLU A 14 10.833 11.789 0.285 1.00 0.00 O ATOM 0 H GLU A 14 5.517 11.287 -2.046 1.00 0.00 H new ATOM 0 HA GLU A 14 7.709 9.552 -2.664 1.00 0.00 H new ATOM 0 HB2 GLU A 14 8.050 11.765 -1.725 1.00 0.00 H new ATOM 0 HB3 GLU A 14 7.023 11.400 -0.353 1.00 0.00 H new ATOM 0 HG2 GLU A 14 8.643 9.693 0.412 1.00 0.00 H new ATOM 0 HG3 GLU A 14 9.667 10.042 -0.966 1.00 0.00 H new ATOM 224 N ALA A 15 5.621 8.662 -0.284 1.00 0.00 N ATOM 225 CA ALA A 15 5.193 7.521 0.524 1.00 0.00 C ATOM 226 C ALA A 15 4.838 6.321 -0.357 1.00 0.00 C ATOM 227 O ALA A 15 5.166 5.191 -0.021 1.00 0.00 O ATOM 228 CB ALA A 15 4.014 7.905 1.405 1.00 0.00 C ATOM 0 H ALA A 15 4.986 9.460 -0.250 1.00 0.00 H new ATOM 0 HA ALA A 15 6.026 7.231 1.164 1.00 0.00 H new ATOM 0 HB1 ALA A 15 3.708 7.044 2.000 1.00 0.00 H new ATOM 0 HB2 ALA A 15 4.306 8.719 2.069 1.00 0.00 H new ATOM 0 HB3 ALA A 15 3.182 8.227 0.779 1.00 0.00 H new ATOM 234 N PHE A 16 4.227 6.601 -1.512 1.00 0.00 N ATOM 235 CA PHE A 16 3.788 5.577 -2.461 1.00 0.00 C ATOM 236 C PHE A 16 4.970 4.801 -3.053 1.00 0.00 C ATOM 237 O PHE A 16 4.870 3.600 -3.270 1.00 0.00 O ATOM 238 CB PHE A 16 2.968 6.240 -3.586 1.00 0.00 C ATOM 239 CG PHE A 16 2.344 5.282 -4.564 1.00 0.00 C ATOM 240 CD1 PHE A 16 1.261 4.513 -4.194 1.00 0.00 C ATOM 241 CD2 PHE A 16 2.842 5.157 -5.851 1.00 0.00 C ATOM 242 CE1 PHE A 16 0.692 3.625 -5.078 1.00 0.00 C ATOM 243 CE2 PHE A 16 2.275 4.272 -6.741 1.00 0.00 C ATOM 244 CZ PHE A 16 1.195 3.508 -6.354 1.00 0.00 C ATOM 0 H PHE A 16 4.022 7.553 -1.816 1.00 0.00 H new ATOM 0 HA PHE A 16 3.168 4.860 -1.923 1.00 0.00 H new ATOM 0 HB2 PHE A 16 2.179 6.841 -3.135 1.00 0.00 H new ATOM 0 HB3 PHE A 16 3.616 6.924 -4.133 1.00 0.00 H new ATOM 0 HD1 PHE A 16 0.854 4.609 -3.198 1.00 0.00 H new ATOM 0 HD2 PHE A 16 3.683 5.760 -6.159 1.00 0.00 H new ATOM 0 HE1 PHE A 16 -0.149 3.020 -4.771 1.00 0.00 H new ATOM 0 HE2 PHE A 16 2.676 4.177 -7.739 1.00 0.00 H new ATOM 0 HZ PHE A 16 0.744 2.818 -7.052 1.00 0.00 H new ATOM 254 N ARG A 17 6.094 5.490 -3.288 1.00 0.00 N ATOM 255 CA ARG A 17 7.265 4.855 -3.893 1.00 0.00 C ATOM 256 C ARG A 17 8.096 4.046 -2.876 1.00 0.00 C ATOM 257 O ARG A 17 8.945 3.249 -3.275 1.00 0.00 O ATOM 258 CB ARG A 17 8.123 5.887 -4.677 1.00 0.00 C ATOM 259 CG ARG A 17 8.631 7.085 -3.894 1.00 0.00 C ATOM 260 CD ARG A 17 10.008 6.850 -3.281 1.00 0.00 C ATOM 261 NE ARG A 17 10.457 7.998 -2.495 1.00 0.00 N ATOM 262 CZ ARG A 17 11.586 8.685 -2.729 1.00 0.00 C ATOM 263 NH1 ARG A 17 12.367 8.388 -3.772 1.00 0.00 N ATOM 264 NH2 ARG A 17 11.922 9.689 -1.927 1.00 0.00 N ATOM 0 H ARG A 17 6.214 6.479 -3.069 1.00 0.00 H new ATOM 0 HA ARG A 17 6.896 4.126 -4.615 1.00 0.00 H new ATOM 0 HB2 ARG A 17 8.983 5.366 -5.097 1.00 0.00 H new ATOM 0 HB3 ARG A 17 7.532 6.254 -5.516 1.00 0.00 H new ATOM 0 HG2 ARG A 17 8.675 7.952 -4.553 1.00 0.00 H new ATOM 0 HG3 ARG A 17 7.921 7.323 -3.102 1.00 0.00 H new ATOM 0 HD2 ARG A 17 9.976 5.965 -2.646 1.00 0.00 H new ATOM 0 HD3 ARG A 17 10.729 6.648 -4.073 1.00 0.00 H new ATOM 0 HE ARG A 17 9.872 8.297 -1.715 1.00 0.00 H new ATOM 0 HH11 ARG A 17 12.108 7.630 -4.403 1.00 0.00 H new ATOM 0 HH12 ARG A 17 13.222 8.919 -3.937 1.00 0.00 H new ATOM 0 HH21 ARG A 17 11.323 9.934 -1.138 1.00 0.00 H new ATOM 0 HH22 ARG A 17 12.779 10.215 -2.100 1.00 0.00 H new ATOM 278 N VAL A 18 7.865 4.255 -1.570 1.00 0.00 N ATOM 279 CA VAL A 18 8.458 3.378 -0.548 1.00 0.00 C ATOM 280 C VAL A 18 7.636 2.118 -0.471 1.00 0.00 C ATOM 281 O VAL A 18 8.166 1.009 -0.543 1.00 0.00 O ATOM 282 CB VAL A 18 8.477 3.951 0.890 1.00 0.00 C ATOM 283 CG1 VAL A 18 9.590 3.316 1.712 1.00 0.00 C ATOM 284 CG2 VAL A 18 8.582 5.449 0.914 1.00 0.00 C ATOM 0 H VAL A 18 7.284 5.008 -1.202 1.00 0.00 H new ATOM 0 HA VAL A 18 9.492 3.235 -0.863 1.00 0.00 H new ATOM 0 HB VAL A 18 7.519 3.696 1.343 1.00 0.00 H new ATOM 0 HG11 VAL A 18 9.583 3.735 2.718 1.00 0.00 H new ATOM 0 HG12 VAL A 18 9.433 2.239 1.766 1.00 0.00 H new ATOM 0 HG13 VAL A 18 10.552 3.519 1.241 1.00 0.00 H new ATOM 0 HG21 VAL A 18 8.591 5.797 1.947 1.00 0.00 H new ATOM 0 HG22 VAL A 18 9.503 5.757 0.419 1.00 0.00 H new ATOM 0 HG23 VAL A 18 7.728 5.882 0.393 1.00 0.00 H new ATOM 294 N PHE A 19 6.320 2.328 -0.352 1.00 0.00 N ATOM 295 CA PHE A 19 5.372 1.257 -0.135 1.00 0.00 C ATOM 296 C PHE A 19 5.251 0.327 -1.354 1.00 0.00 C ATOM 297 O PHE A 19 4.910 -0.846 -1.213 1.00 0.00 O ATOM 298 CB PHE A 19 4.010 1.814 0.285 1.00 0.00 C ATOM 299 CG PHE A 19 3.920 2.141 1.758 1.00 0.00 C ATOM 300 CD1 PHE A 19 3.673 1.147 2.684 1.00 0.00 C ATOM 301 CD2 PHE A 19 4.087 3.438 2.215 1.00 0.00 C ATOM 302 CE1 PHE A 19 3.589 1.437 4.034 1.00 0.00 C ATOM 303 CE2 PHE A 19 4.004 3.737 3.560 1.00 0.00 C ATOM 304 CZ PHE A 19 3.758 2.735 4.472 1.00 0.00 C ATOM 0 H PHE A 19 5.893 3.253 -0.405 1.00 0.00 H new ATOM 0 HA PHE A 19 5.755 0.646 0.682 1.00 0.00 H new ATOM 0 HB2 PHE A 19 3.801 2.715 -0.292 1.00 0.00 H new ATOM 0 HB3 PHE A 19 3.237 1.088 0.034 1.00 0.00 H new ATOM 0 HD1 PHE A 19 3.544 0.128 2.349 1.00 0.00 H new ATOM 0 HD2 PHE A 19 4.286 4.229 1.507 1.00 0.00 H new ATOM 0 HE1 PHE A 19 3.391 0.648 4.745 1.00 0.00 H new ATOM 0 HE2 PHE A 19 4.132 4.755 3.897 1.00 0.00 H new ATOM 0 HZ PHE A 19 3.698 2.964 5.526 1.00 0.00 H new ATOM 314 N ASP A 20 5.542 0.862 -2.540 1.00 0.00 N ATOM 315 CA ASP A 20 5.699 0.048 -3.738 1.00 0.00 C ATOM 316 C ASP A 20 7.182 -0.270 -3.943 1.00 0.00 C ATOM 317 O ASP A 20 7.968 0.574 -4.386 1.00 0.00 O ATOM 318 CB ASP A 20 5.134 0.760 -4.978 1.00 0.00 C ATOM 319 CG ASP A 20 4.880 -0.187 -6.146 1.00 0.00 C ATOM 320 OD1 ASP A 20 5.748 -0.986 -6.506 1.00 0.00 O ATOM 321 OD2 ASP A 20 3.800 -0.164 -6.701 1.00 0.00 O ATOM 0 H ASP A 20 5.674 1.862 -2.693 1.00 0.00 H new ATOM 0 HA ASP A 20 5.138 -0.877 -3.604 1.00 0.00 H new ATOM 0 HB2 ASP A 20 4.201 1.257 -4.711 1.00 0.00 H new ATOM 0 HB3 ASP A 20 5.831 1.537 -5.293 1.00 0.00 H new ATOM 326 N LYS A 21 7.548 -1.488 -3.588 1.00 0.00 N ATOM 327 CA LYS A 21 8.916 -1.972 -3.694 1.00 0.00 C ATOM 328 C LYS A 21 9.335 -2.373 -5.112 1.00 0.00 C ATOM 329 O LYS A 21 10.514 -2.274 -5.451 1.00 0.00 O ATOM 330 CB LYS A 21 9.135 -3.133 -2.727 1.00 0.00 C ATOM 331 CG LYS A 21 9.295 -2.702 -1.270 1.00 0.00 C ATOM 332 CD LYS A 21 10.760 -2.489 -0.862 1.00 0.00 C ATOM 333 CE LYS A 21 11.449 -1.333 -1.597 1.00 0.00 C ATOM 334 NZ LYS A 21 10.840 -0.010 -1.280 1.00 0.00 N ATOM 0 H LYS A 21 6.898 -2.179 -3.213 1.00 0.00 H new ATOM 0 HA LYS A 21 9.555 -1.130 -3.426 1.00 0.00 H new ATOM 0 HB2 LYS A 21 8.292 -3.820 -2.802 1.00 0.00 H new ATOM 0 HB3 LYS A 21 10.024 -3.685 -3.032 1.00 0.00 H new ATOM 0 HG2 LYS A 21 8.741 -1.777 -1.108 1.00 0.00 H new ATOM 0 HG3 LYS A 21 8.850 -3.458 -0.623 1.00 0.00 H new ATOM 0 HD2 LYS A 21 10.804 -2.302 0.211 1.00 0.00 H new ATOM 0 HD3 LYS A 21 11.316 -3.408 -1.049 1.00 0.00 H new ATOM 0 HE2 LYS A 21 12.506 -1.316 -1.330 1.00 0.00 H new ATOM 0 HE3 LYS A 21 11.394 -1.506 -2.672 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 10.512 0.440 -2.158 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 10.034 -0.144 -0.637 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 11.549 0.598 -0.823 1.00 0.00 H new ATOM 348 N ASP A 22 8.392 -2.822 -5.942 1.00 0.00 N ATOM 349 CA ASP A 22 8.738 -3.356 -7.273 1.00 0.00 C ATOM 350 C ASP A 22 8.657 -2.301 -8.389 1.00 0.00 C ATOM 351 O ASP A 22 9.150 -2.531 -9.494 1.00 0.00 O ATOM 352 CB ASP A 22 7.858 -4.572 -7.623 1.00 0.00 C ATOM 353 CG ASP A 22 6.359 -4.301 -7.553 1.00 0.00 C ATOM 354 OD1 ASP A 22 5.891 -3.335 -8.145 1.00 0.00 O ATOM 355 OD2 ASP A 22 5.634 -5.050 -6.892 1.00 0.00 O ATOM 0 H ASP A 22 7.395 -2.830 -5.727 1.00 0.00 H new ATOM 0 HA ASP A 22 9.780 -3.670 -7.212 1.00 0.00 H new ATOM 0 HB2 ASP A 22 8.108 -4.910 -8.629 1.00 0.00 H new ATOM 0 HB3 ASP A 22 8.100 -5.389 -6.943 1.00 0.00 H new ATOM 360 N GLY A 23 8.062 -1.150 -8.076 1.00 0.00 N ATOM 361 CA GLY A 23 7.950 -0.037 -9.013 1.00 0.00 C ATOM 362 C GLY A 23 6.950 -0.252 -10.153 1.00 0.00 C ATOM 363 O GLY A 23 7.222 0.166 -11.277 1.00 0.00 O ATOM 0 H GLY A 23 7.644 -0.965 -7.164 1.00 0.00 H new ATOM 0 HA2 GLY A 23 7.662 0.857 -8.460 1.00 0.00 H new ATOM 0 HA3 GLY A 23 8.933 0.157 -9.443 1.00 0.00 H new ATOM 367 N ASN A 24 5.795 -0.881 -9.888 1.00 0.00 N ATOM 368 CA ASN A 24 4.793 -1.092 -10.952 1.00 0.00 C ATOM 369 C ASN A 24 3.638 -0.084 -10.864 1.00 0.00 C ATOM 370 O ASN A 24 2.904 0.107 -11.836 1.00 0.00 O ATOM 371 CB ASN A 24 4.241 -2.543 -10.987 1.00 0.00 C ATOM 372 CG ASN A 24 3.266 -2.906 -9.862 1.00 0.00 C ATOM 373 OD1 ASN A 24 3.376 -2.434 -8.732 1.00 0.00 O ATOM 374 ND2 ASN A 24 2.302 -3.756 -10.171 1.00 0.00 N ATOM 0 H ASN A 24 5.532 -1.245 -8.972 1.00 0.00 H new ATOM 0 HA ASN A 24 5.325 -0.925 -11.888 1.00 0.00 H new ATOM 0 HB2 ASN A 24 3.740 -2.700 -11.942 1.00 0.00 H new ATOM 0 HB3 ASN A 24 5.083 -3.234 -10.951 1.00 0.00 H new ATOM 0 HD21 ASN A 24 1.624 -4.037 -9.463 1.00 0.00 H new ATOM 0 HD22 ASN A 24 2.236 -4.131 -11.117 1.00 0.00 H new ATOM 381 N GLY A 25 3.482 0.556 -9.704 1.00 0.00 N ATOM 382 CA GLY A 25 2.409 1.518 -9.516 1.00 0.00 C ATOM 383 C GLY A 25 1.193 0.924 -8.827 1.00 0.00 C ATOM 384 O GLY A 25 0.123 1.517 -8.838 1.00 0.00 O ATOM 0 H GLY A 25 4.082 0.423 -8.890 1.00 0.00 H new ATOM 0 HA2 GLY A 25 2.780 2.357 -8.927 1.00 0.00 H new ATOM 0 HA3 GLY A 25 2.112 1.916 -10.486 1.00 0.00 H new ATOM 388 N TYR A 26 1.370 -0.253 -8.242 1.00 0.00 N ATOM 389 CA TYR A 26 0.337 -0.936 -7.473 1.00 0.00 C ATOM 390 C TYR A 26 0.954 -1.531 -6.213 1.00 0.00 C ATOM 391 O TYR A 26 1.960 -2.237 -6.298 1.00 0.00 O ATOM 392 CB TYR A 26 -0.265 -2.087 -8.273 1.00 0.00 C ATOM 393 CG TYR A 26 -1.160 -1.709 -9.423 1.00 0.00 C ATOM 394 CD1 TYR A 26 -2.481 -1.359 -9.205 1.00 0.00 C ATOM 395 CD2 TYR A 26 -0.693 -1.734 -10.728 1.00 0.00 C ATOM 396 CE1 TYR A 26 -3.312 -1.037 -10.254 1.00 0.00 C ATOM 397 CE2 TYR A 26 -1.519 -1.415 -11.784 1.00 0.00 C ATOM 398 CZ TYR A 26 -2.828 -1.066 -11.542 1.00 0.00 C ATOM 399 OH TYR A 26 -3.656 -0.745 -12.593 1.00 0.00 O ATOM 0 H TYR A 26 2.249 -0.769 -8.289 1.00 0.00 H new ATOM 0 HA TYR A 26 -0.437 -0.208 -7.231 1.00 0.00 H new ATOM 0 HB2 TYR A 26 0.551 -2.696 -8.662 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -0.835 -2.716 -7.589 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -2.866 -1.338 -8.196 1.00 0.00 H new ATOM 0 HD2 TYR A 26 0.334 -2.008 -10.920 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -4.340 -0.763 -10.067 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -1.141 -1.439 -12.796 1.00 0.00 H new ATOM 0 HH TYR A 26 -3.158 -0.814 -13.434 1.00 0.00 H new ATOM 409 N ILE A 27 0.352 -1.282 -5.063 1.00 0.00 N ATOM 410 CA ILE A 27 0.844 -1.839 -3.808 1.00 0.00 C ATOM 411 C ILE A 27 0.091 -3.126 -3.490 1.00 0.00 C ATOM 412 O ILE A 27 -1.110 -3.114 -3.217 1.00 0.00 O ATOM 413 CB ILE A 27 0.722 -0.829 -2.631 1.00 0.00 C ATOM 414 CG1 ILE A 27 1.464 0.469 -2.975 1.00 0.00 C ATOM 415 CG2 ILE A 27 1.283 -1.430 -1.335 1.00 0.00 C ATOM 416 CD1 ILE A 27 1.219 1.597 -1.999 1.00 0.00 C ATOM 0 H ILE A 27 -0.479 -0.698 -4.969 1.00 0.00 H new ATOM 0 HA ILE A 27 1.905 -2.057 -3.930 1.00 0.00 H new ATOM 0 HB ILE A 27 -0.334 -0.607 -2.476 1.00 0.00 H new ATOM 0 HG12 ILE A 27 2.534 0.264 -3.015 1.00 0.00 H new ATOM 0 HG13 ILE A 27 1.164 0.793 -3.971 1.00 0.00 H new ATOM 0 HG21 ILE A 27 1.187 -0.705 -0.526 1.00 0.00 H new ATOM 0 HG22 ILE A 27 0.727 -2.332 -1.082 1.00 0.00 H new ATOM 0 HG23 ILE A 27 2.335 -1.680 -1.475 1.00 0.00 H new ATOM 0 HD11 ILE A 27 1.779 2.478 -2.313 1.00 0.00 H new ATOM 0 HD12 ILE A 27 0.155 1.833 -1.975 1.00 0.00 H new ATOM 0 HD13 ILE A 27 1.546 1.295 -1.004 1.00 0.00 H new ATOM 428 N SER A 28 0.811 -4.233 -3.568 1.00 0.00 N ATOM 429 CA SER A 28 0.261 -5.541 -3.259 1.00 0.00 C ATOM 430 C SER A 28 0.466 -5.866 -1.774 1.00 0.00 C ATOM 431 O SER A 28 1.122 -5.104 -1.049 1.00 0.00 O ATOM 432 CB SER A 28 0.940 -6.596 -4.139 1.00 0.00 C ATOM 433 OG SER A 28 0.845 -6.249 -5.511 1.00 0.00 O ATOM 0 H SER A 28 1.792 -4.250 -3.847 1.00 0.00 H new ATOM 0 HA SER A 28 -0.810 -5.541 -3.462 1.00 0.00 H new ATOM 0 HB2 SER A 28 1.988 -6.691 -3.856 1.00 0.00 H new ATOM 0 HB3 SER A 28 0.475 -7.568 -3.973 1.00 0.00 H new ATOM 0 HG SER A 28 1.287 -6.935 -6.053 1.00 0.00 H new ATOM 439 N ALA A 29 -0.089 -7.000 -1.327 1.00 0.00 N ATOM 440 CA ALA A 29 0.041 -7.450 0.065 1.00 0.00 C ATOM 441 C ALA A 29 1.482 -7.834 0.412 1.00 0.00 C ATOM 442 O ALA A 29 1.895 -7.701 1.553 1.00 0.00 O ATOM 443 CB ALA A 29 -0.890 -8.625 0.334 1.00 0.00 C ATOM 0 H ALA A 29 -0.637 -7.628 -1.915 1.00 0.00 H new ATOM 0 HA ALA A 29 -0.242 -6.612 0.702 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -0.781 -8.946 1.370 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -1.921 -8.321 0.155 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -0.635 -9.451 -0.330 1.00 0.00 H new ATOM 449 N ALA A 30 2.244 -8.279 -0.593 1.00 0.00 N ATOM 450 CA ALA A 30 3.654 -8.625 -0.417 1.00 0.00 C ATOM 451 C ALA A 30 4.513 -7.383 -0.155 1.00 0.00 C ATOM 452 O ALA A 30 5.503 -7.441 0.577 1.00 0.00 O ATOM 453 CB ALA A 30 4.155 -9.354 -1.651 1.00 0.00 C ATOM 0 H ALA A 30 1.901 -8.408 -1.545 1.00 0.00 H new ATOM 0 HA ALA A 30 3.738 -9.273 0.455 1.00 0.00 H new ATOM 0 HB1 ALA A 30 5.206 -9.612 -1.520 1.00 0.00 H new ATOM 0 HB2 ALA A 30 3.574 -10.264 -1.797 1.00 0.00 H new ATOM 0 HB3 ALA A 30 4.046 -8.710 -2.524 1.00 0.00 H new ATOM 459 N GLU A 31 4.097 -6.257 -0.734 1.00 0.00 N ATOM 460 CA GLU A 31 4.853 -5.013 -0.664 1.00 0.00 C ATOM 461 C GLU A 31 4.566 -4.259 0.617 1.00 0.00 C ATOM 462 O GLU A 31 5.486 -3.765 1.256 1.00 0.00 O ATOM 463 CB GLU A 31 4.523 -4.133 -1.856 1.00 0.00 C ATOM 464 CG GLU A 31 4.828 -4.797 -3.173 1.00 0.00 C ATOM 465 CD GLU A 31 4.504 -3.923 -4.342 1.00 0.00 C ATOM 466 OE1 GLU A 31 5.308 -3.053 -4.664 1.00 0.00 O ATOM 467 OE2 GLU A 31 3.457 -4.116 -4.980 1.00 0.00 O ATOM 0 H GLU A 31 3.228 -6.184 -1.263 1.00 0.00 H new ATOM 0 HA GLU A 31 5.912 -5.270 -0.679 1.00 0.00 H new ATOM 0 HB2 GLU A 31 3.466 -3.867 -1.824 1.00 0.00 H new ATOM 0 HB3 GLU A 31 5.088 -3.204 -1.783 1.00 0.00 H new ATOM 0 HG2 GLU A 31 5.884 -5.065 -3.205 1.00 0.00 H new ATOM 0 HG3 GLU A 31 4.261 -5.725 -3.249 1.00 0.00 H new ATOM 474 N LEU A 32 3.286 -4.191 0.990 1.00 0.00 N ATOM 475 CA LEU A 32 2.865 -3.526 2.220 1.00 0.00 C ATOM 476 C LEU A 32 3.438 -4.243 3.444 1.00 0.00 C ATOM 477 O LEU A 32 3.881 -3.597 4.383 1.00 0.00 O ATOM 478 CB LEU A 32 1.335 -3.476 2.302 1.00 0.00 C ATOM 479 CG LEU A 32 0.766 -2.710 3.505 1.00 0.00 C ATOM 480 CD1 LEU A 32 1.060 -1.223 3.395 1.00 0.00 C ATOM 481 CD2 LEU A 32 -0.722 -2.950 3.631 1.00 0.00 C ATOM 0 H LEU A 32 2.519 -4.593 0.451 1.00 0.00 H new ATOM 0 HA LEU A 32 3.249 -2.506 2.207 1.00 0.00 H new ATOM 0 HB2 LEU A 32 0.954 -3.020 1.389 1.00 0.00 H new ATOM 0 HB3 LEU A 32 0.956 -4.497 2.330 1.00 0.00 H new ATOM 0 HG LEU A 32 1.255 -3.084 4.405 1.00 0.00 H new ATOM 0 HD11 LEU A 32 0.646 -0.705 4.260 1.00 0.00 H new ATOM 0 HD12 LEU A 32 2.138 -1.067 3.361 1.00 0.00 H new ATOM 0 HD13 LEU A 32 0.607 -0.829 2.485 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -1.108 -2.399 4.489 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -1.224 -2.609 2.725 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -0.908 -4.015 3.770 1.00 0.00 H new ATOM 493 N ARG A 33 3.463 -5.582 3.381 1.00 0.00 N ATOM 494 CA ARG A 33 4.042 -6.434 4.422 1.00 0.00 C ATOM 495 C ARG A 33 5.535 -6.157 4.597 1.00 0.00 C ATOM 496 O ARG A 33 6.014 -6.009 5.721 1.00 0.00 O ATOM 497 CB ARG A 33 3.843 -7.889 4.014 1.00 0.00 C ATOM 498 CG ARG A 33 4.297 -8.928 5.018 1.00 0.00 C ATOM 499 CD ARG A 33 4.214 -10.295 4.378 1.00 0.00 C ATOM 500 NE ARG A 33 4.488 -11.386 5.304 1.00 0.00 N ATOM 501 CZ ARG A 33 3.883 -12.575 5.234 1.00 0.00 C ATOM 502 NH1 ARG A 33 2.968 -12.804 4.288 1.00 0.00 N ATOM 503 NH2 ARG A 33 4.200 -13.529 6.096 1.00 0.00 N ATOM 0 H ARG A 33 3.077 -6.107 2.596 1.00 0.00 H new ATOM 0 HA ARG A 33 3.547 -6.224 5.370 1.00 0.00 H new ATOM 0 HB2 ARG A 33 2.784 -8.047 3.811 1.00 0.00 H new ATOM 0 HB3 ARG A 33 4.376 -8.059 3.078 1.00 0.00 H new ATOM 0 HG2 ARG A 33 5.319 -8.723 5.337 1.00 0.00 H new ATOM 0 HG3 ARG A 33 3.671 -8.890 5.909 1.00 0.00 H new ATOM 0 HD2 ARG A 33 3.219 -10.430 3.954 1.00 0.00 H new ATOM 0 HD3 ARG A 33 4.922 -10.344 3.551 1.00 0.00 H new ATOM 0 HE ARG A 33 5.176 -11.234 6.042 1.00 0.00 H new ATOM 0 HH11 ARG A 33 2.731 -12.071 3.619 1.00 0.00 H new ATOM 0 HH12 ARG A 33 2.506 -13.712 4.234 1.00 0.00 H new ATOM 0 HH21 ARG A 33 4.905 -13.355 6.812 1.00 0.00 H new ATOM 0 HH22 ARG A 33 3.739 -14.437 6.044 1.00 0.00 H new ATOM 517 N HIS A 34 6.240 -6.065 3.464 1.00 0.00 N ATOM 518 CA HIS A 34 7.685 -5.871 3.444 1.00 0.00 C ATOM 519 C HIS A 34 8.067 -4.509 4.027 1.00 0.00 C ATOM 520 O HIS A 34 9.000 -4.417 4.819 1.00 0.00 O ATOM 521 CB HIS A 34 8.212 -6.010 2.007 1.00 0.00 C ATOM 522 CG HIS A 34 9.693 -6.238 1.913 1.00 0.00 C ATOM 523 ND1 HIS A 34 10.260 -7.487 1.993 1.00 0.00 N ATOM 524 CD2 HIS A 34 10.717 -5.371 1.755 1.00 0.00 C ATOM 525 CE1 HIS A 34 11.571 -7.380 1.885 1.00 0.00 C ATOM 526 NE2 HIS A 34 11.875 -6.106 1.741 1.00 0.00 N ATOM 0 H HIS A 34 5.820 -6.124 2.537 1.00 0.00 H new ATOM 0 HA HIS A 34 8.144 -6.639 4.066 1.00 0.00 H new ATOM 0 HB2 HIS A 34 7.697 -6.839 1.522 1.00 0.00 H new ATOM 0 HB3 HIS A 34 7.959 -5.108 1.450 1.00 0.00 H new ATOM 0 HD2 HIS A 34 10.638 -4.298 1.658 1.00 0.00 H new ATOM 0 HE1 HIS A 34 12.275 -8.198 1.910 1.00 0.00 H new ATOM 0 HE2 HIS A 34 12.817 -5.728 1.636 1.00 0.00 H new ATOM 535 N VAL A 35 7.316 -3.472 3.654 1.00 0.00 N ATOM 536 CA VAL A 35 7.612 -2.103 4.078 1.00 0.00 C ATOM 537 C VAL A 35 7.222 -1.872 5.545 1.00 0.00 C ATOM 538 O VAL A 35 7.879 -1.101 6.232 1.00 0.00 O ATOM 539 CB VAL A 35 6.949 -1.066 3.127 1.00 0.00 C ATOM 540 CG1 VAL A 35 7.247 0.375 3.535 1.00 0.00 C ATOM 541 CG2 VAL A 35 7.441 -1.305 1.713 1.00 0.00 C ATOM 0 H VAL A 35 6.494 -3.555 3.056 1.00 0.00 H new ATOM 0 HA VAL A 35 8.690 -1.958 4.012 1.00 0.00 H new ATOM 0 HB VAL A 35 5.869 -1.202 3.189 1.00 0.00 H new ATOM 0 HG11 VAL A 35 6.761 1.058 2.839 1.00 0.00 H new ATOM 0 HG12 VAL A 35 6.869 0.554 4.542 1.00 0.00 H new ATOM 0 HG13 VAL A 35 8.324 0.543 3.516 1.00 0.00 H new ATOM 0 HG21 VAL A 35 6.980 -0.582 1.040 1.00 0.00 H new ATOM 0 HG22 VAL A 35 8.525 -1.192 1.681 1.00 0.00 H new ATOM 0 HG23 VAL A 35 7.172 -2.314 1.400 1.00 0.00 H new ATOM 551 N MET A 36 6.202 -2.587 6.038 1.00 0.00 N ATOM 552 CA MET A 36 5.859 -2.556 7.470 1.00 0.00 C ATOM 553 C MET A 36 6.980 -3.149 8.312 1.00 0.00 C ATOM 554 O MET A 36 7.287 -2.623 9.379 1.00 0.00 O ATOM 555 CB MET A 36 4.551 -3.297 7.766 1.00 0.00 C ATOM 556 CG MET A 36 3.316 -2.544 7.317 1.00 0.00 C ATOM 557 SD MET A 36 3.227 -0.888 8.017 1.00 0.00 S ATOM 558 CE MET A 36 1.837 -0.224 7.112 1.00 0.00 C ATOM 0 H MET A 36 5.603 -3.190 5.474 1.00 0.00 H new ATOM 0 HA MET A 36 5.723 -1.507 7.735 1.00 0.00 H new ATOM 0 HB2 MET A 36 4.574 -4.269 7.273 1.00 0.00 H new ATOM 0 HB3 MET A 36 4.483 -3.484 8.838 1.00 0.00 H new ATOM 0 HG2 MET A 36 3.311 -2.476 6.229 1.00 0.00 H new ATOM 0 HG3 MET A 36 2.427 -3.105 7.605 1.00 0.00 H new ATOM 0 HE1 MET A 36 2.155 0.653 6.548 1.00 0.00 H new ATOM 0 HE2 MET A 36 1.456 -0.979 6.424 1.00 0.00 H new ATOM 0 HE3 MET A 36 1.050 0.060 7.811 1.00 0.00 H new ATOM 568 N THR A 37 7.608 -4.218 7.804 1.00 0.00 N ATOM 569 CA THR A 37 8.742 -4.869 8.479 1.00 0.00 C ATOM 570 C THR A 37 9.984 -3.955 8.457 1.00 0.00 C ATOM 571 O THR A 37 10.790 -3.951 9.395 1.00 0.00 O ATOM 572 CB THR A 37 9.055 -6.240 7.820 1.00 0.00 C ATOM 573 OG1 THR A 37 7.853 -7.014 7.710 1.00 0.00 O ATOM 574 CG2 THR A 37 10.072 -7.042 8.626 1.00 0.00 C ATOM 0 H THR A 37 7.348 -4.654 6.920 1.00 0.00 H new ATOM 0 HA THR A 37 8.468 -5.045 9.519 1.00 0.00 H new ATOM 0 HB THR A 37 9.475 -6.035 6.835 1.00 0.00 H new ATOM 0 HG1 THR A 37 7.288 -6.641 7.002 1.00 0.00 H new ATOM 0 HG21 THR A 37 10.261 -7.993 8.129 1.00 0.00 H new ATOM 0 HG22 THR A 37 11.003 -6.480 8.700 1.00 0.00 H new ATOM 0 HG23 THR A 37 9.680 -7.227 9.626 1.00 0.00 H new ATOM 582 N ASN A 38 10.088 -3.141 7.403 1.00 0.00 N ATOM 583 CA ASN A 38 11.140 -2.125 7.274 1.00 0.00 C ATOM 584 C ASN A 38 10.890 -0.925 8.201 1.00 0.00 C ATOM 585 O ASN A 38 11.800 -0.147 8.476 1.00 0.00 O ATOM 586 CB ASN A 38 11.234 -1.630 5.826 1.00 0.00 C ATOM 587 CG ASN A 38 11.938 -2.595 4.885 1.00 0.00 C ATOM 588 OD1 ASN A 38 11.920 -3.811 5.072 1.00 0.00 O ATOM 589 ND2 ASN A 38 12.569 -2.055 3.857 1.00 0.00 N ATOM 0 H ASN A 38 9.444 -3.167 6.612 1.00 0.00 H new ATOM 0 HA ASN A 38 12.078 -2.597 7.565 1.00 0.00 H new ATOM 0 HB2 ASN A 38 10.228 -1.443 5.451 1.00 0.00 H new ATOM 0 HB3 ASN A 38 11.762 -0.676 5.813 1.00 0.00 H new ATOM 0 HD21 ASN A 38 13.060 -2.650 3.190 1.00 0.00 H new ATOM 0 HD22 ASN A 38 12.565 -1.043 3.730 1.00 0.00 H new ATOM 596 N LEU A 39 9.648 -0.775 8.670 1.00 0.00 N ATOM 597 CA LEU A 39 9.295 0.258 9.643 1.00 0.00 C ATOM 598 C LEU A 39 9.491 -0.258 11.076 1.00 0.00 C ATOM 599 O LEU A 39 9.512 0.522 12.031 1.00 0.00 O ATOM 600 CB LEU A 39 7.841 0.720 9.434 1.00 0.00 C ATOM 601 CG LEU A 39 7.526 1.345 8.066 1.00 0.00 C ATOM 602 CD1 LEU A 39 6.035 1.595 7.922 1.00 0.00 C ATOM 603 CD2 LEU A 39 8.298 2.640 7.860 1.00 0.00 C ATOM 0 H LEU A 39 8.864 -1.363 8.387 1.00 0.00 H new ATOM 0 HA LEU A 39 9.956 1.111 9.491 1.00 0.00 H new ATOM 0 HB2 LEU A 39 7.183 -0.137 9.581 1.00 0.00 H new ATOM 0 HB3 LEU A 39 7.596 1.446 10.209 1.00 0.00 H new ATOM 0 HG LEU A 39 7.839 0.637 7.299 1.00 0.00 H new ATOM 0 HD11 LEU A 39 5.833 2.038 6.947 1.00 0.00 H new ATOM 0 HD12 LEU A 39 5.498 0.651 8.010 1.00 0.00 H new ATOM 0 HD13 LEU A 39 5.703 2.276 8.706 1.00 0.00 H new ATOM 0 HD21 LEU A 39 8.054 3.058 6.883 1.00 0.00 H new ATOM 0 HD22 LEU A 39 8.026 3.353 8.638 1.00 0.00 H new ATOM 0 HD23 LEU A 39 9.368 2.438 7.911 1.00 0.00 H new ATOM 615 N GLY A 40 9.639 -1.581 11.211 1.00 0.00 N ATOM 616 CA GLY A 40 9.917 -2.189 12.498 1.00 0.00 C ATOM 617 C GLY A 40 8.787 -3.064 13.010 1.00 0.00 C ATOM 618 O GLY A 40 8.914 -3.674 14.071 1.00 0.00 O ATOM 0 H GLY A 40 9.569 -2.243 10.439 1.00 0.00 H new ATOM 0 HA2 GLY A 40 10.824 -2.789 12.419 1.00 0.00 H new ATOM 0 HA3 GLY A 40 10.117 -1.403 13.227 1.00 0.00 H new ATOM 622 N GLU A 41 7.699 -3.164 12.251 1.00 0.00 N ATOM 623 CA GLU A 41 6.515 -3.884 12.698 1.00 0.00 C ATOM 624 C GLU A 41 6.304 -5.114 11.840 1.00 0.00 C ATOM 625 O GLU A 41 6.335 -5.053 10.624 1.00 0.00 O ATOM 626 CB GLU A 41 5.266 -3.012 12.621 1.00 0.00 C ATOM 627 CG GLU A 41 5.443 -1.610 13.189 1.00 0.00 C ATOM 628 CD GLU A 41 4.201 -0.761 13.051 1.00 0.00 C ATOM 629 OE1 GLU A 41 3.214 -1.010 13.771 1.00 0.00 O ATOM 630 OE2 GLU A 41 4.216 0.183 12.242 1.00 0.00 O ATOM 0 H GLU A 41 7.615 -2.753 11.321 1.00 0.00 H new ATOM 0 HA GLU A 41 6.678 -4.170 13.737 1.00 0.00 H new ATOM 0 HB2 GLU A 41 4.957 -2.932 11.579 1.00 0.00 H new ATOM 0 HB3 GLU A 41 4.457 -3.509 13.157 1.00 0.00 H new ATOM 0 HG2 GLU A 41 5.714 -1.681 14.242 1.00 0.00 H new ATOM 0 HG3 GLU A 41 6.272 -1.119 12.680 1.00 0.00 H new ATOM 637 N LYS A 42 6.055 -6.222 12.475 1.00 0.00 N ATOM 638 CA LYS A 42 5.942 -7.481 11.769 1.00 0.00 C ATOM 639 C LYS A 42 4.480 -7.861 11.663 1.00 0.00 C ATOM 640 O LYS A 42 3.849 -8.254 12.646 1.00 0.00 O ATOM 641 CB LYS A 42 6.774 -8.588 12.443 1.00 0.00 C ATOM 642 CG LYS A 42 8.288 -8.357 12.408 1.00 0.00 C ATOM 643 CD LYS A 42 8.753 -7.450 13.540 1.00 0.00 C ATOM 644 CE LYS A 42 10.209 -7.061 13.403 1.00 0.00 C ATOM 645 NZ LYS A 42 10.644 -6.185 14.518 1.00 0.00 N ATOM 0 H LYS A 42 5.925 -6.287 13.485 1.00 0.00 H new ATOM 0 HA LYS A 42 6.350 -7.363 10.765 1.00 0.00 H new ATOM 0 HB2 LYS A 42 6.458 -8.681 13.482 1.00 0.00 H new ATOM 0 HB3 LYS A 42 6.553 -9.538 11.956 1.00 0.00 H new ATOM 0 HG2 LYS A 42 8.803 -9.315 12.477 1.00 0.00 H new ATOM 0 HG3 LYS A 42 8.565 -7.914 11.451 1.00 0.00 H new ATOM 0 HD2 LYS A 42 8.139 -6.550 13.557 1.00 0.00 H new ATOM 0 HD3 LYS A 42 8.603 -7.956 14.493 1.00 0.00 H new ATOM 0 HE2 LYS A 42 10.826 -7.959 13.382 1.00 0.00 H new ATOM 0 HE3 LYS A 42 10.362 -6.547 12.454 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 11.666 -6.006 14.441 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 10.130 -5.282 14.471 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 10.442 -6.652 15.425 1.00 0.00 H new ATOM 659 N LEU A 43 3.943 -7.691 10.469 1.00 0.00 N ATOM 660 CA LEU A 43 2.532 -7.896 10.220 1.00 0.00 C ATOM 661 C LEU A 43 2.331 -9.193 9.447 1.00 0.00 C ATOM 662 O LEU A 43 3.027 -9.449 8.460 1.00 0.00 O ATOM 663 CB LEU A 43 1.983 -6.697 9.436 1.00 0.00 C ATOM 664 CG LEU A 43 0.634 -6.152 9.906 1.00 0.00 C ATOM 665 CD1 LEU A 43 0.740 -5.552 11.299 1.00 0.00 C ATOM 666 CD2 LEU A 43 0.113 -5.117 8.922 1.00 0.00 C ATOM 0 H LEU A 43 4.474 -7.407 9.646 1.00 0.00 H new ATOM 0 HA LEU A 43 1.992 -7.976 11.163 1.00 0.00 H new ATOM 0 HB2 LEU A 43 2.715 -5.891 9.483 1.00 0.00 H new ATOM 0 HB3 LEU A 43 1.892 -6.984 8.388 1.00 0.00 H new ATOM 0 HG LEU A 43 -0.070 -6.983 9.950 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -0.234 -5.173 11.607 1.00 0.00 H new ATOM 0 HD12 LEU A 43 1.069 -6.318 12.001 1.00 0.00 H new ATOM 0 HD13 LEU A 43 1.461 -4.735 11.289 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -0.848 -4.737 9.268 1.00 0.00 H new ATOM 0 HD22 LEU A 43 0.824 -4.294 8.849 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -0.011 -5.577 7.942 1.00 0.00 H new ATOM 678 N THR A 44 1.386 -10.010 9.905 1.00 0.00 N ATOM 679 CA THR A 44 1.129 -11.321 9.301 1.00 0.00 C ATOM 680 C THR A 44 0.255 -11.207 8.054 1.00 0.00 C ATOM 681 O THR A 44 -0.233 -10.125 7.738 1.00 0.00 O ATOM 682 CB THR A 44 0.455 -12.291 10.297 1.00 0.00 C ATOM 683 OG1 THR A 44 -0.761 -11.724 10.795 1.00 0.00 O ATOM 684 CG2 THR A 44 1.382 -12.621 11.455 1.00 0.00 C ATOM 0 H THR A 44 0.781 -9.789 10.696 1.00 0.00 H new ATOM 0 HA THR A 44 2.104 -11.720 9.020 1.00 0.00 H new ATOM 0 HB THR A 44 0.230 -13.215 9.764 1.00 0.00 H new ATOM 0 HG1 THR A 44 -0.552 -10.982 11.401 1.00 0.00 H new ATOM 0 HG21 THR A 44 0.880 -13.305 12.139 1.00 0.00 H new ATOM 0 HG22 THR A 44 2.289 -13.090 11.073 1.00 0.00 H new ATOM 0 HG23 THR A 44 1.643 -11.705 11.985 1.00 0.00 H new ATOM 692 N ASP A 45 0.043 -12.352 7.390 1.00 0.00 N ATOM 693 CA ASP A 45 -0.708 -12.452 6.121 1.00 0.00 C ATOM 694 C ASP A 45 -2.115 -11.869 6.240 1.00 0.00 C ATOM 695 O ASP A 45 -2.549 -11.106 5.381 1.00 0.00 O ATOM 696 CB ASP A 45 -0.841 -13.922 5.695 1.00 0.00 C ATOM 697 CG ASP A 45 0.475 -14.667 5.626 1.00 0.00 C ATOM 698 OD1 ASP A 45 1.003 -15.042 6.694 1.00 0.00 O ATOM 699 OD2 ASP A 45 0.978 -14.911 4.513 1.00 0.00 O ATOM 0 H ASP A 45 0.392 -13.251 7.721 1.00 0.00 H new ATOM 0 HA ASP A 45 -0.147 -11.882 5.381 1.00 0.00 H new ATOM 0 HB2 ASP A 45 -1.500 -14.434 6.396 1.00 0.00 H new ATOM 0 HB3 ASP A 45 -1.322 -13.964 4.718 1.00 0.00 H new ATOM 704 N GLU A 46 -2.793 -12.223 7.336 1.00 0.00 N ATOM 705 CA GLU A 46 -4.172 -11.810 7.589 1.00 0.00 C ATOM 706 C GLU A 46 -4.264 -10.314 7.898 1.00 0.00 C ATOM 707 O GLU A 46 -5.173 -9.648 7.424 1.00 0.00 O ATOM 708 CB GLU A 46 -4.783 -12.612 8.754 1.00 0.00 C ATOM 709 CG GLU A 46 -5.176 -14.058 8.435 1.00 0.00 C ATOM 710 CD GLU A 46 -3.996 -14.958 8.107 1.00 0.00 C ATOM 711 OE1 GLU A 46 -3.108 -15.113 8.966 1.00 0.00 O ATOM 712 OE2 GLU A 46 -3.958 -15.510 6.989 1.00 0.00 O ATOM 0 H GLU A 46 -2.397 -12.806 8.074 1.00 0.00 H new ATOM 0 HA GLU A 46 -4.736 -12.012 6.679 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -4.068 -12.623 9.577 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -5.669 -12.084 9.108 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -5.713 -14.475 9.287 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -5.867 -14.059 7.592 1.00 0.00 H new ATOM 719 N GLU A 47 -3.288 -9.796 8.654 1.00 0.00 N ATOM 720 CA GLU A 47 -3.283 -8.392 9.084 1.00 0.00 C ATOM 721 C GLU A 47 -2.987 -7.438 7.927 1.00 0.00 C ATOM 722 O GLU A 47 -3.559 -6.347 7.862 1.00 0.00 O ATOM 723 CB GLU A 47 -2.252 -8.167 10.182 1.00 0.00 C ATOM 724 CG GLU A 47 -2.538 -8.910 11.464 1.00 0.00 C ATOM 725 CD GLU A 47 -1.443 -8.716 12.484 1.00 0.00 C ATOM 726 OE1 GLU A 47 -0.340 -9.251 12.273 1.00 0.00 O ATOM 727 OE2 GLU A 47 -1.684 -8.034 13.498 1.00 0.00 O ATOM 0 H GLU A 47 -2.486 -10.333 8.983 1.00 0.00 H new ATOM 0 HA GLU A 47 -4.283 -8.180 9.463 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -1.272 -8.469 9.812 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -2.196 -7.100 10.399 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -3.486 -8.566 11.879 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -2.651 -9.973 11.250 1.00 0.00 H new ATOM 734 N VAL A 48 -2.089 -7.852 7.023 1.00 0.00 N ATOM 735 CA VAL A 48 -1.760 -7.059 5.836 1.00 0.00 C ATOM 736 C VAL A 48 -2.930 -7.089 4.849 1.00 0.00 C ATOM 737 O VAL A 48 -3.220 -6.084 4.212 1.00 0.00 O ATOM 738 CB VAL A 48 -0.460 -7.557 5.134 1.00 0.00 C ATOM 739 CG1 VAL A 48 -0.104 -6.692 3.937 1.00 0.00 C ATOM 740 CG2 VAL A 48 0.712 -7.571 6.094 1.00 0.00 C ATOM 0 H VAL A 48 -1.578 -8.732 7.093 1.00 0.00 H new ATOM 0 HA VAL A 48 -1.580 -6.036 6.167 1.00 0.00 H new ATOM 0 HB VAL A 48 -0.661 -8.572 4.792 1.00 0.00 H new ATOM 0 HG11 VAL A 48 0.807 -7.070 3.473 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -0.918 -6.720 3.213 1.00 0.00 H new ATOM 0 HG13 VAL A 48 0.054 -5.665 4.265 1.00 0.00 H new ATOM 0 HG21 VAL A 48 1.603 -7.923 5.575 1.00 0.00 H new ATOM 0 HG22 VAL A 48 0.886 -6.563 6.471 1.00 0.00 H new ATOM 0 HG23 VAL A 48 0.491 -8.237 6.928 1.00 0.00 H new ATOM 750 N ASP A 49 -3.615 -8.235 4.770 1.00 0.00 N ATOM 751 CA ASP A 49 -4.789 -8.395 3.905 1.00 0.00 C ATOM 752 C ASP A 49 -5.936 -7.479 4.359 1.00 0.00 C ATOM 753 O ASP A 49 -6.646 -6.920 3.518 1.00 0.00 O ATOM 754 CB ASP A 49 -5.248 -9.858 3.885 1.00 0.00 C ATOM 755 CG ASP A 49 -6.322 -10.121 2.846 1.00 0.00 C ATOM 756 OD1 ASP A 49 -5.980 -10.271 1.659 1.00 0.00 O ATOM 757 OD2 ASP A 49 -7.511 -10.185 3.211 1.00 0.00 O ATOM 0 H ASP A 49 -3.374 -9.072 5.300 1.00 0.00 H new ATOM 0 HA ASP A 49 -4.504 -8.106 2.893 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -4.391 -10.501 3.686 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -5.627 -10.129 4.870 1.00 0.00 H new ATOM 762 N GLU A 50 -6.076 -7.305 5.690 1.00 0.00 N ATOM 763 CA GLU A 50 -7.039 -6.353 6.265 1.00 0.00 C ATOM 764 C GLU A 50 -6.727 -4.915 5.838 1.00 0.00 C ATOM 765 O GLU A 50 -7.639 -4.146 5.566 1.00 0.00 O ATOM 766 CB GLU A 50 -7.052 -6.386 7.802 1.00 0.00 C ATOM 767 CG GLU A 50 -7.435 -7.709 8.450 1.00 0.00 C ATOM 768 CD GLU A 50 -8.841 -8.155 8.119 1.00 0.00 C ATOM 769 OE1 GLU A 50 -9.797 -7.661 8.747 1.00 0.00 O ATOM 770 OE2 GLU A 50 -8.991 -9.009 7.236 1.00 0.00 O ATOM 0 H GLU A 50 -5.531 -7.815 6.385 1.00 0.00 H new ATOM 0 HA GLU A 50 -8.013 -6.662 5.886 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -6.060 -6.107 8.158 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -7.744 -5.621 8.154 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -6.733 -8.479 8.130 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -7.336 -7.617 9.532 1.00 0.00 H new ATOM 777 N MET A 51 -5.434 -4.572 5.776 1.00 0.00 N ATOM 778 CA MET A 51 -4.999 -3.219 5.413 1.00 0.00 C ATOM 779 C MET A 51 -5.087 -2.969 3.902 1.00 0.00 C ATOM 780 O MET A 51 -5.291 -1.835 3.480 1.00 0.00 O ATOM 781 CB MET A 51 -3.566 -2.947 5.877 1.00 0.00 C ATOM 782 CG MET A 51 -3.366 -2.971 7.382 1.00 0.00 C ATOM 783 SD MET A 51 -1.819 -2.191 7.889 1.00 0.00 S ATOM 784 CE MET A 51 -2.087 -0.496 7.364 1.00 0.00 C ATOM 0 H MET A 51 -4.669 -5.217 5.974 1.00 0.00 H new ATOM 0 HA MET A 51 -5.681 -2.538 5.922 1.00 0.00 H new ATOM 0 HB2 MET A 51 -2.907 -3.688 5.426 1.00 0.00 H new ATOM 0 HB3 MET A 51 -3.256 -1.973 5.499 1.00 0.00 H new ATOM 0 HG2 MET A 51 -4.200 -2.462 7.864 1.00 0.00 H new ATOM 0 HG3 MET A 51 -3.379 -4.004 7.730 1.00 0.00 H new ATOM 0 HE1 MET A 51 -1.500 0.176 7.990 1.00 0.00 H new ATOM 0 HE2 MET A 51 -1.780 -0.384 6.324 1.00 0.00 H new ATOM 0 HE3 MET A 51 -3.144 -0.249 7.459 1.00 0.00 H new ATOM 794 N ILE A 52 -4.920 -4.028 3.098 1.00 0.00 N ATOM 795 CA ILE A 52 -5.041 -3.930 1.640 1.00 0.00 C ATOM 796 C ILE A 52 -6.496 -3.673 1.246 1.00 0.00 C ATOM 797 O ILE A 52 -6.763 -2.772 0.467 1.00 0.00 O ATOM 798 CB ILE A 52 -4.488 -5.206 0.917 1.00 0.00 C ATOM 799 CG1 ILE A 52 -2.960 -5.300 1.074 1.00 0.00 C ATOM 800 CG2 ILE A 52 -4.858 -5.242 -0.571 1.00 0.00 C ATOM 801 CD1 ILE A 52 -2.177 -4.151 0.448 1.00 0.00 C ATOM 0 H ILE A 52 -4.700 -4.965 3.436 1.00 0.00 H new ATOM 0 HA ILE A 52 -4.431 -3.087 1.314 1.00 0.00 H new ATOM 0 HB ILE A 52 -4.958 -6.065 1.396 1.00 0.00 H new ATOM 0 HG12 ILE A 52 -2.721 -5.347 2.136 1.00 0.00 H new ATOM 0 HG13 ILE A 52 -2.621 -6.236 0.630 1.00 0.00 H new ATOM 0 HG21 ILE A 52 -4.451 -6.145 -1.025 1.00 0.00 H new ATOM 0 HG22 ILE A 52 -5.943 -5.240 -0.676 1.00 0.00 H new ATOM 0 HG23 ILE A 52 -4.443 -4.366 -1.070 1.00 0.00 H new ATOM 0 HD11 ILE A 52 -1.110 -4.306 0.611 1.00 0.00 H new ATOM 0 HD12 ILE A 52 -2.379 -4.114 -0.622 1.00 0.00 H new ATOM 0 HD13 ILE A 52 -2.481 -3.211 0.908 1.00 0.00 H new ATOM 813 N ARG A 53 -7.430 -4.418 1.847 1.00 0.00 N ATOM 814 CA ARG A 53 -8.858 -4.267 1.546 1.00 0.00 C ATOM 815 C ARG A 53 -9.426 -2.963 2.144 1.00 0.00 C ATOM 816 O ARG A 53 -10.445 -2.451 1.683 1.00 0.00 O ATOM 817 CB ARG A 53 -9.639 -5.508 2.016 1.00 0.00 C ATOM 818 CG ARG A 53 -9.720 -5.711 3.523 1.00 0.00 C ATOM 819 CD ARG A 53 -10.097 -7.144 3.856 1.00 0.00 C ATOM 820 NE ARG A 53 -10.595 -7.313 5.220 1.00 0.00 N ATOM 821 CZ ARG A 53 -11.794 -7.831 5.527 1.00 0.00 C ATOM 822 NH1 ARG A 53 -12.673 -8.134 4.567 1.00 0.00 N ATOM 823 NH2 ARG A 53 -12.108 -8.047 6.799 1.00 0.00 N ATOM 0 H ARG A 53 -7.223 -5.132 2.545 1.00 0.00 H new ATOM 0 HA ARG A 53 -8.976 -4.190 0.465 1.00 0.00 H new ATOM 0 HB2 ARG A 53 -10.653 -5.446 1.622 1.00 0.00 H new ATOM 0 HB3 ARG A 53 -9.179 -6.392 1.574 1.00 0.00 H new ATOM 0 HG2 ARG A 53 -8.760 -5.468 3.979 1.00 0.00 H new ATOM 0 HG3 ARG A 53 -10.457 -5.029 3.947 1.00 0.00 H new ATOM 0 HD2 ARG A 53 -10.859 -7.483 3.155 1.00 0.00 H new ATOM 0 HD3 ARG A 53 -9.226 -7.783 3.714 1.00 0.00 H new ATOM 0 HE ARG A 53 -9.992 -7.018 5.988 1.00 0.00 H new ATOM 0 HH11 ARG A 53 -12.435 -7.972 3.588 1.00 0.00 H new ATOM 0 HH12 ARG A 53 -13.581 -8.527 4.813 1.00 0.00 H new ATOM 0 HH21 ARG A 53 -11.440 -7.819 7.535 1.00 0.00 H new ATOM 0 HH22 ARG A 53 -13.018 -8.441 7.040 1.00 0.00 H new ATOM 837 N GLU A 54 -8.733 -2.443 3.162 1.00 0.00 N ATOM 838 CA GLU A 54 -9.050 -1.168 3.794 1.00 0.00 C ATOM 839 C GLU A 54 -8.636 0.011 2.888 1.00 0.00 C ATOM 840 O GLU A 54 -9.368 0.995 2.764 1.00 0.00 O ATOM 841 CB GLU A 54 -8.298 -1.101 5.129 1.00 0.00 C ATOM 842 CG GLU A 54 -8.663 0.058 6.028 1.00 0.00 C ATOM 843 CD GLU A 54 -7.668 0.237 7.153 1.00 0.00 C ATOM 844 OE1 GLU A 54 -6.542 0.710 6.884 1.00 0.00 O ATOM 845 OE2 GLU A 54 -8.002 -0.079 8.306 1.00 0.00 O ATOM 0 H GLU A 54 -7.923 -2.908 3.573 1.00 0.00 H new ATOM 0 HA GLU A 54 -10.125 -1.094 3.959 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -8.476 -2.029 5.672 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -7.229 -1.053 4.921 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -8.712 0.973 5.438 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -9.657 -0.106 6.445 1.00 0.00 H new ATOM 852 N ALA A 55 -7.471 -0.115 2.243 1.00 0.00 N ATOM 853 CA ALA A 55 -6.889 0.970 1.447 1.00 0.00 C ATOM 854 C ALA A 55 -7.393 0.981 0.008 1.00 0.00 C ATOM 855 O ALA A 55 -7.470 2.041 -0.615 1.00 0.00 O ATOM 856 CB ALA A 55 -5.371 0.870 1.457 1.00 0.00 C ATOM 0 H ALA A 55 -6.909 -0.966 2.258 1.00 0.00 H new ATOM 0 HA ALA A 55 -7.206 1.905 1.909 1.00 0.00 H new ATOM 0 HB1 ALA A 55 -4.949 1.681 0.863 1.00 0.00 H new ATOM 0 HB2 ALA A 55 -5.008 0.945 2.482 1.00 0.00 H new ATOM 0 HB3 ALA A 55 -5.067 -0.087 1.033 1.00 0.00 H new ATOM 862 N ASP A 56 -7.731 -0.196 -0.504 1.00 0.00 N ATOM 863 CA ASP A 56 -8.118 -0.354 -1.897 1.00 0.00 C ATOM 864 C ASP A 56 -9.584 0.014 -2.088 1.00 0.00 C ATOM 865 O ASP A 56 -10.479 -0.604 -1.505 1.00 0.00 O ATOM 866 CB ASP A 56 -7.854 -1.788 -2.356 1.00 0.00 C ATOM 867 CG ASP A 56 -7.665 -1.881 -3.845 1.00 0.00 C ATOM 868 OD1 ASP A 56 -6.719 -1.298 -4.358 1.00 0.00 O ATOM 869 OD2 ASP A 56 -8.463 -2.514 -4.524 1.00 0.00 O ATOM 0 H ASP A 56 -7.744 -1.063 0.033 1.00 0.00 H new ATOM 0 HA ASP A 56 -7.518 0.320 -2.507 1.00 0.00 H new ATOM 0 HB2 ASP A 56 -6.966 -2.171 -1.854 1.00 0.00 H new ATOM 0 HB3 ASP A 56 -8.688 -2.423 -2.057 1.00 0.00 H new ATOM 874 N ILE A 57 -9.803 1.028 -2.905 1.00 0.00 N ATOM 875 CA ILE A 57 -11.119 1.611 -3.124 1.00 0.00 C ATOM 876 C ILE A 57 -11.966 0.742 -4.081 1.00 0.00 C ATOM 877 O ILE A 57 -13.158 0.528 -3.840 1.00 0.00 O ATOM 878 CB ILE A 57 -10.972 3.074 -3.667 1.00 0.00 C ATOM 879 CG1 ILE A 57 -10.228 3.958 -2.636 1.00 0.00 C ATOM 880 CG2 ILE A 57 -12.331 3.694 -4.011 1.00 0.00 C ATOM 881 CD1 ILE A 57 -9.894 5.357 -3.126 1.00 0.00 C ATOM 0 H ILE A 57 -9.063 1.478 -3.444 1.00 0.00 H new ATOM 0 HA ILE A 57 -11.645 1.645 -2.170 1.00 0.00 H new ATOM 0 HB ILE A 57 -10.389 3.025 -4.586 1.00 0.00 H new ATOM 0 HG12 ILE A 57 -10.840 4.038 -1.738 1.00 0.00 H new ATOM 0 HG13 ILE A 57 -9.303 3.458 -2.348 1.00 0.00 H new ATOM 0 HG21 ILE A 57 -12.185 4.708 -4.384 1.00 0.00 H new ATOM 0 HG22 ILE A 57 -12.822 3.093 -4.777 1.00 0.00 H new ATOM 0 HG23 ILE A 57 -12.955 3.722 -3.117 1.00 0.00 H new ATOM 0 HD11 ILE A 57 -9.375 5.904 -2.339 1.00 0.00 H new ATOM 0 HD12 ILE A 57 -9.254 5.291 -4.006 1.00 0.00 H new ATOM 0 HD13 ILE A 57 -10.814 5.881 -3.385 1.00 0.00 H new ATOM 893 N ASP A 58 -11.340 0.205 -5.131 1.00 0.00 N ATOM 894 CA ASP A 58 -12.080 -0.498 -6.192 1.00 0.00 C ATOM 895 C ASP A 58 -12.227 -2.018 -5.935 1.00 0.00 C ATOM 896 O ASP A 58 -13.023 -2.681 -6.608 1.00 0.00 O ATOM 897 CB ASP A 58 -11.400 -0.256 -7.562 1.00 0.00 C ATOM 898 CG ASP A 58 -9.921 -0.633 -7.587 1.00 0.00 C ATOM 899 OD1 ASP A 58 -9.541 -1.606 -6.962 1.00 0.00 O ATOM 900 OD2 ASP A 58 -9.110 0.053 -8.216 1.00 0.00 O ATOM 0 H ASP A 58 -10.331 0.241 -5.273 1.00 0.00 H new ATOM 0 HA ASP A 58 -13.088 -0.084 -6.194 1.00 0.00 H new ATOM 0 HB2 ASP A 58 -11.925 -0.830 -8.325 1.00 0.00 H new ATOM 0 HB3 ASP A 58 -11.502 0.796 -7.828 1.00 0.00 H new ATOM 905 N GLY A 59 -11.478 -2.546 -4.959 1.00 0.00 N ATOM 906 CA GLY A 59 -11.513 -3.971 -4.637 1.00 0.00 C ATOM 907 C GLY A 59 -10.868 -4.886 -5.693 1.00 0.00 C ATOM 908 O GLY A 59 -11.441 -5.920 -6.037 1.00 0.00 O ATOM 0 H GLY A 59 -10.839 -2.002 -4.379 1.00 0.00 H new ATOM 0 HA2 GLY A 59 -11.007 -4.127 -3.684 1.00 0.00 H new ATOM 0 HA3 GLY A 59 -12.551 -4.273 -4.500 1.00 0.00 H new ATOM 912 N ASP A 60 -9.683 -4.516 -6.199 1.00 0.00 N ATOM 913 CA ASP A 60 -8.939 -5.374 -7.135 1.00 0.00 C ATOM 914 C ASP A 60 -7.790 -6.104 -6.424 1.00 0.00 C ATOM 915 O ASP A 60 -7.210 -7.040 -6.973 1.00 0.00 O ATOM 916 CB ASP A 60 -8.404 -4.589 -8.374 1.00 0.00 C ATOM 917 CG ASP A 60 -7.502 -3.389 -8.059 1.00 0.00 C ATOM 918 OD1 ASP A 60 -6.932 -3.323 -6.986 1.00 0.00 O ATOM 919 OD2 ASP A 60 -7.388 -2.466 -8.872 1.00 0.00 O ATOM 0 H ASP A 60 -9.221 -3.634 -5.978 1.00 0.00 H new ATOM 0 HA ASP A 60 -9.648 -6.114 -7.505 1.00 0.00 H new ATOM 0 HB2 ASP A 60 -7.850 -5.281 -9.008 1.00 0.00 H new ATOM 0 HB3 ASP A 60 -9.257 -4.237 -8.955 1.00 0.00 H new ATOM 924 N GLY A 61 -7.448 -5.636 -5.219 1.00 0.00 N ATOM 925 CA GLY A 61 -6.399 -6.259 -4.428 1.00 0.00 C ATOM 926 C GLY A 61 -5.056 -5.543 -4.512 1.00 0.00 C ATOM 927 O GLY A 61 -4.116 -5.908 -3.809 1.00 0.00 O ATOM 0 H GLY A 61 -7.886 -4.828 -4.776 1.00 0.00 H new ATOM 0 HA2 GLY A 61 -6.716 -6.295 -3.386 1.00 0.00 H new ATOM 0 HA3 GLY A 61 -6.272 -7.290 -4.758 1.00 0.00 H new ATOM 931 N GLN A 62 -4.945 -4.542 -5.385 1.00 0.00 N ATOM 932 CA GLN A 62 -3.706 -3.777 -5.522 1.00 0.00 C ATOM 933 C GLN A 62 -4.000 -2.277 -5.512 1.00 0.00 C ATOM 934 O GLN A 62 -4.818 -1.762 -6.296 1.00 0.00 O ATOM 935 CB GLN A 62 -2.979 -4.095 -6.820 1.00 0.00 C ATOM 936 CG GLN A 62 -2.981 -5.555 -7.259 1.00 0.00 C ATOM 937 CD GLN A 62 -2.072 -5.821 -8.451 1.00 0.00 C ATOM 938 OE1 GLN A 62 -1.011 -5.216 -8.595 1.00 0.00 O ATOM 939 NE2 GLN A 62 -2.498 -6.706 -9.333 1.00 0.00 N ATOM 0 H GLN A 62 -5.696 -4.242 -6.007 1.00 0.00 H new ATOM 0 HA GLN A 62 -3.076 -4.057 -4.677 1.00 0.00 H new ATOM 0 HB2 GLN A 62 -3.425 -3.499 -7.616 1.00 0.00 H new ATOM 0 HB3 GLN A 62 -1.943 -3.770 -6.720 1.00 0.00 H new ATOM 0 HG2 GLN A 62 -2.667 -6.180 -6.423 1.00 0.00 H new ATOM 0 HG3 GLN A 62 -3.999 -5.851 -7.513 1.00 0.00 H new ATOM 0 HE21 GLN A 62 -3.383 -7.190 -9.183 1.00 0.00 H new ATOM 0 HE22 GLN A 62 -1.942 -6.906 -10.165 1.00 0.00 H new ATOM 948 N VAL A 63 -3.246 -1.575 -4.698 1.00 0.00 N ATOM 949 CA VAL A 63 -3.526 -0.192 -4.350 1.00 0.00 C ATOM 950 C VAL A 63 -2.665 0.752 -5.193 1.00 0.00 C ATOM 951 O VAL A 63 -1.477 0.931 -4.921 1.00 0.00 O ATOM 952 CB VAL A 63 -3.262 0.051 -2.827 1.00 0.00 C ATOM 953 CG1 VAL A 63 -3.723 1.430 -2.385 1.00 0.00 C ATOM 954 CG2 VAL A 63 -3.928 -1.019 -1.963 1.00 0.00 C ATOM 0 H VAL A 63 -2.409 -1.949 -4.251 1.00 0.00 H new ATOM 0 HA VAL A 63 -4.576 0.012 -4.558 1.00 0.00 H new ATOM 0 HB VAL A 63 -2.183 -0.011 -2.688 1.00 0.00 H new ATOM 0 HG11 VAL A 63 -3.521 1.557 -1.321 1.00 0.00 H new ATOM 0 HG12 VAL A 63 -3.186 2.192 -2.950 1.00 0.00 H new ATOM 0 HG13 VAL A 63 -4.793 1.531 -2.566 1.00 0.00 H new ATOM 0 HG21 VAL A 63 -3.723 -0.817 -0.912 1.00 0.00 H new ATOM 0 HG22 VAL A 63 -5.005 -1.005 -2.132 1.00 0.00 H new ATOM 0 HG23 VAL A 63 -3.532 -1.999 -2.228 1.00 0.00 H new ATOM 964 N ASN A 64 -3.259 1.344 -6.229 1.00 0.00 N ATOM 965 CA ASN A 64 -2.544 2.317 -7.057 1.00 0.00 C ATOM 966 C ASN A 64 -2.628 3.724 -6.445 1.00 0.00 C ATOM 967 O ASN A 64 -3.078 3.870 -5.308 1.00 0.00 O ATOM 968 CB ASN A 64 -3.015 2.286 -8.527 1.00 0.00 C ATOM 969 CG ASN A 64 -4.510 2.282 -8.714 1.00 0.00 C ATOM 970 OD1 ASN A 64 -5.119 1.230 -8.832 1.00 0.00 O ATOM 971 ND2 ASN A 64 -5.108 3.449 -8.781 1.00 0.00 N ATOM 0 H ASN A 64 -4.223 1.170 -6.513 1.00 0.00 H new ATOM 0 HA ASN A 64 -1.492 2.031 -7.072 1.00 0.00 H new ATOM 0 HB2 ASN A 64 -2.601 3.152 -9.044 1.00 0.00 H new ATOM 0 HB3 ASN A 64 -2.601 1.399 -9.007 1.00 0.00 H new ATOM 0 HD21 ASN A 64 -6.115 3.498 -8.936 1.00 0.00 H new ATOM 0 HD22 ASN A 64 -4.566 4.307 -8.678 1.00 0.00 H new ATOM 978 N TYR A 65 -2.196 4.750 -7.206 1.00 0.00 N ATOM 979 CA TYR A 65 -1.905 6.092 -6.663 1.00 0.00 C ATOM 980 C TYR A 65 -3.096 6.735 -5.940 1.00 0.00 C ATOM 981 O TYR A 65 -2.985 7.071 -4.769 1.00 0.00 O ATOM 982 CB TYR A 65 -1.395 7.019 -7.781 1.00 0.00 C ATOM 983 CG TYR A 65 -1.147 8.445 -7.330 1.00 0.00 C ATOM 984 CD1 TYR A 65 -0.093 8.753 -6.481 1.00 0.00 C ATOM 985 CD2 TYR A 65 -1.988 9.474 -7.733 1.00 0.00 C ATOM 986 CE1 TYR A 65 0.113 10.047 -6.045 1.00 0.00 C ATOM 987 CE2 TYR A 65 -1.787 10.767 -7.309 1.00 0.00 C ATOM 988 CZ TYR A 65 -0.739 11.052 -6.463 1.00 0.00 C ATOM 989 OH TYR A 65 -0.552 12.343 -6.024 1.00 0.00 O ATOM 0 H TYR A 65 -2.040 4.672 -8.211 1.00 0.00 H new ATOM 0 HA TYR A 65 -1.129 5.956 -5.910 1.00 0.00 H new ATOM 0 HB2 TYR A 65 -0.469 6.610 -8.185 1.00 0.00 H new ATOM 0 HB3 TYR A 65 -2.122 7.026 -8.593 1.00 0.00 H new ATOM 0 HD1 TYR A 65 0.576 7.969 -6.157 1.00 0.00 H new ATOM 0 HD2 TYR A 65 -2.815 9.255 -8.392 1.00 0.00 H new ATOM 0 HE1 TYR A 65 0.935 10.272 -5.381 1.00 0.00 H new ATOM 0 HE2 TYR A 65 -2.448 11.555 -7.638 1.00 0.00 H new ATOM 0 HH TYR A 65 -1.411 12.816 -6.022 1.00 0.00 H new ATOM 999 N GLU A 66 -4.218 6.883 -6.643 1.00 0.00 N ATOM 1000 CA GLU A 66 -5.429 7.529 -6.106 1.00 0.00 C ATOM 1001 C GLU A 66 -6.013 6.799 -4.897 1.00 0.00 C ATOM 1002 O GLU A 66 -6.529 7.431 -3.975 1.00 0.00 O ATOM 1003 CB GLU A 66 -6.495 7.628 -7.197 1.00 0.00 C ATOM 1004 CG GLU A 66 -6.629 6.377 -8.048 1.00 0.00 C ATOM 1005 CD GLU A 66 -6.101 6.597 -9.445 1.00 0.00 C ATOM 1006 OE1 GLU A 66 -4.887 6.403 -9.648 1.00 0.00 O ATOM 1007 OE2 GLU A 66 -6.891 6.965 -10.335 1.00 0.00 O ATOM 0 H GLU A 66 -4.320 6.559 -7.605 1.00 0.00 H new ATOM 0 HA GLU A 66 -5.128 8.522 -5.771 1.00 0.00 H new ATOM 0 HB2 GLU A 66 -7.457 7.843 -6.732 1.00 0.00 H new ATOM 0 HB3 GLU A 66 -6.259 8.472 -7.845 1.00 0.00 H new ATOM 0 HG2 GLU A 66 -6.086 5.557 -7.578 1.00 0.00 H new ATOM 0 HG3 GLU A 66 -7.677 6.080 -8.097 1.00 0.00 H new ATOM 1014 N GLU A 67 -5.898 5.476 -4.918 1.00 0.00 N ATOM 1015 CA GLU A 67 -6.397 4.605 -3.868 1.00 0.00 C ATOM 1016 C GLU A 67 -5.590 4.771 -2.585 1.00 0.00 C ATOM 1017 O GLU A 67 -6.141 4.756 -1.480 1.00 0.00 O ATOM 1018 CB GLU A 67 -6.332 3.171 -4.374 1.00 0.00 C ATOM 1019 CG GLU A 67 -7.311 2.899 -5.487 1.00 0.00 C ATOM 1020 CD GLU A 67 -7.404 1.436 -5.800 1.00 0.00 C ATOM 1021 OE1 GLU A 67 -6.480 0.875 -6.409 1.00 0.00 O ATOM 1022 OE2 GLU A 67 -8.400 0.821 -5.420 1.00 0.00 O ATOM 0 H GLU A 67 -5.446 4.972 -5.681 1.00 0.00 H new ATOM 0 HA GLU A 67 -7.427 4.868 -3.627 1.00 0.00 H new ATOM 0 HB2 GLU A 67 -5.322 2.960 -4.725 1.00 0.00 H new ATOM 0 HB3 GLU A 67 -6.531 2.489 -3.547 1.00 0.00 H new ATOM 0 HG2 GLU A 67 -8.295 3.274 -5.206 1.00 0.00 H new ATOM 0 HG3 GLU A 67 -7.006 3.443 -6.381 1.00 0.00 H new ATOM 1029 N PHE A 68 -4.288 4.971 -2.756 1.00 0.00 N ATOM 1030 CA PHE A 68 -3.379 5.187 -1.650 1.00 0.00 C ATOM 1031 C PHE A 68 -3.562 6.594 -1.070 1.00 0.00 C ATOM 1032 O PHE A 68 -3.564 6.748 0.139 1.00 0.00 O ATOM 1033 CB PHE A 68 -1.934 4.965 -2.120 1.00 0.00 C ATOM 1034 CG PHE A 68 -0.913 4.922 -1.015 1.00 0.00 C ATOM 1035 CD1 PHE A 68 -0.947 3.918 -0.060 1.00 0.00 C ATOM 1036 CD2 PHE A 68 0.090 5.871 -0.942 1.00 0.00 C ATOM 1037 CE1 PHE A 68 -0.003 3.867 0.948 1.00 0.00 C ATOM 1038 CE2 PHE A 68 1.034 5.827 0.063 1.00 0.00 C ATOM 1039 CZ PHE A 68 0.989 4.824 1.007 1.00 0.00 C ATOM 0 H PHE A 68 -3.837 4.987 -3.671 1.00 0.00 H new ATOM 0 HA PHE A 68 -3.601 4.472 -0.858 1.00 0.00 H new ATOM 0 HB2 PHE A 68 -1.887 4.029 -2.676 1.00 0.00 H new ATOM 0 HB3 PHE A 68 -1.665 5.762 -2.814 1.00 0.00 H new ATOM 0 HD1 PHE A 68 -1.721 3.166 -0.104 1.00 0.00 H new ATOM 0 HD2 PHE A 68 0.135 6.657 -1.681 1.00 0.00 H new ATOM 0 HE1 PHE A 68 -0.042 3.081 1.687 1.00 0.00 H new ATOM 0 HE2 PHE A 68 1.808 6.579 0.110 1.00 0.00 H new ATOM 0 HZ PHE A 68 1.730 4.787 1.792 1.00 0.00 H new ATOM 1049 N VAL A 69 -3.770 7.598 -1.941 1.00 0.00 N ATOM 1050 CA VAL A 69 -3.893 9.002 -1.513 1.00 0.00 C ATOM 1051 C VAL A 69 -5.148 9.231 -0.684 1.00 0.00 C ATOM 1052 O VAL A 69 -5.051 9.793 0.403 1.00 0.00 O ATOM 1053 CB VAL A 69 -3.869 9.997 -2.718 1.00 0.00 C ATOM 1054 CG1 VAL A 69 -4.144 11.433 -2.281 1.00 0.00 C ATOM 1055 CG2 VAL A 69 -2.535 9.944 -3.433 1.00 0.00 C ATOM 0 H VAL A 69 -3.857 7.462 -2.948 1.00 0.00 H new ATOM 0 HA VAL A 69 -3.020 9.202 -0.892 1.00 0.00 H new ATOM 0 HB VAL A 69 -4.663 9.685 -3.396 1.00 0.00 H new ATOM 0 HG11 VAL A 69 -4.117 12.089 -3.151 1.00 0.00 H new ATOM 0 HG12 VAL A 69 -5.127 11.489 -1.814 1.00 0.00 H new ATOM 0 HG13 VAL A 69 -3.384 11.748 -1.566 1.00 0.00 H new ATOM 0 HG21 VAL A 69 -2.542 10.645 -4.268 1.00 0.00 H new ATOM 0 HG22 VAL A 69 -1.739 10.214 -2.739 1.00 0.00 H new ATOM 0 HG23 VAL A 69 -2.363 8.935 -3.808 1.00 0.00 H new ATOM 1065 N GLN A 70 -6.303 8.759 -1.177 1.00 0.00 N ATOM 1066 CA GLN A 70 -7.587 8.964 -0.491 1.00 0.00 C ATOM 1067 C GLN A 70 -7.599 8.328 0.887 1.00 0.00 C ATOM 1068 O GLN A 70 -8.157 8.888 1.825 1.00 0.00 O ATOM 1069 CB GLN A 70 -8.751 8.396 -1.299 1.00 0.00 C ATOM 1070 CG GLN A 70 -9.050 9.143 -2.588 1.00 0.00 C ATOM 1071 CD GLN A 70 -9.289 10.634 -2.405 1.00 0.00 C ATOM 1072 OE1 GLN A 70 -9.785 11.091 -1.376 1.00 0.00 O ATOM 1073 NE2 GLN A 70 -8.937 11.400 -3.420 1.00 0.00 N ATOM 0 H GLN A 70 -6.374 8.233 -2.048 1.00 0.00 H new ATOM 0 HA GLN A 70 -7.706 10.043 -0.389 1.00 0.00 H new ATOM 0 HB2 GLN A 70 -8.535 7.355 -1.539 1.00 0.00 H new ATOM 0 HB3 GLN A 70 -9.645 8.401 -0.676 1.00 0.00 H new ATOM 0 HG2 GLN A 70 -8.218 9.002 -3.278 1.00 0.00 H new ATOM 0 HG3 GLN A 70 -9.930 8.700 -3.055 1.00 0.00 H new ATOM 0 HE21 GLN A 70 -8.529 10.983 -4.256 1.00 0.00 H new ATOM 0 HE22 GLN A 70 -9.073 12.410 -3.368 1.00 0.00 H new ATOM 1082 N HIS A 71 -6.942 7.179 1.000 1.00 0.00 N ATOM 1083 CA HIS A 71 -6.870 6.470 2.256 1.00 0.00 C ATOM 1084 C HIS A 71 -5.896 7.155 3.226 1.00 0.00 C ATOM 1085 O HIS A 71 -6.212 7.312 4.394 1.00 0.00 O ATOM 1086 CB HIS A 71 -6.472 5.013 2.019 1.00 0.00 C ATOM 1087 CG HIS A 71 -6.707 4.157 3.217 1.00 0.00 C ATOM 1088 ND1 HIS A 71 -7.957 3.963 3.746 1.00 0.00 N ATOM 1089 CD2 HIS A 71 -5.849 3.493 4.020 1.00 0.00 C ATOM 1090 CE1 HIS A 71 -7.862 3.226 4.822 1.00 0.00 C ATOM 1091 NE2 HIS A 71 -6.595 2.919 5.013 1.00 0.00 N ATOM 0 H HIS A 71 -6.453 6.724 0.230 1.00 0.00 H new ATOM 0 HA HIS A 71 -7.858 6.489 2.716 1.00 0.00 H new ATOM 0 HB2 HIS A 71 -7.039 4.617 1.176 1.00 0.00 H new ATOM 0 HB3 HIS A 71 -5.418 4.967 1.744 1.00 0.00 H new ATOM 0 HD2 HIS A 71 -4.778 3.427 3.901 1.00 0.00 H new ATOM 0 HE1 HIS A 71 -8.686 2.920 5.450 1.00 0.00 H new ATOM 0 HE2 HIS A 71 -6.230 2.348 5.775 1.00 0.00 H new ATOM 1100 N MET A 72 -4.736 7.578 2.719 1.00 0.00 N ATOM 1101 CA MET A 72 -3.676 8.182 3.541 1.00 0.00 C ATOM 1102 C MET A 72 -4.072 9.540 4.117 1.00 0.00 C ATOM 1103 O MET A 72 -3.837 9.806 5.295 1.00 0.00 O ATOM 1104 CB MET A 72 -2.390 8.316 2.716 1.00 0.00 C ATOM 1105 CG MET A 72 -1.593 7.022 2.619 1.00 0.00 C ATOM 1106 SD MET A 72 -0.643 6.644 4.103 1.00 0.00 S ATOM 1107 CE MET A 72 0.790 7.692 3.854 1.00 0.00 C ATOM 0 H MET A 72 -4.502 7.513 1.728 1.00 0.00 H new ATOM 0 HA MET A 72 -3.510 7.516 4.388 1.00 0.00 H new ATOM 0 HB2 MET A 72 -2.646 8.652 1.711 1.00 0.00 H new ATOM 0 HB3 MET A 72 -1.762 9.088 3.160 1.00 0.00 H new ATOM 0 HG2 MET A 72 -2.278 6.198 2.417 1.00 0.00 H new ATOM 0 HG3 MET A 72 -0.913 7.087 1.770 1.00 0.00 H new ATOM 0 HE1 MET A 72 1.478 7.573 4.691 1.00 0.00 H new ATOM 0 HE2 MET A 72 1.292 7.408 2.929 1.00 0.00 H new ATOM 0 HE3 MET A 72 0.473 8.733 3.790 1.00 0.00 H new ATOM 1117 N THR A 73 -4.711 10.372 3.298 1.00 0.00 N ATOM 1118 CA THR A 73 -5.026 11.746 3.674 1.00 0.00 C ATOM 1119 C THR A 73 -6.276 11.841 4.562 1.00 0.00 C ATOM 1120 O THR A 73 -6.384 12.750 5.381 1.00 0.00 O ATOM 1121 CB THR A 73 -5.205 12.641 2.427 1.00 0.00 C ATOM 1122 OG1 THR A 73 -6.201 12.089 1.556 1.00 0.00 O ATOM 1123 CG2 THR A 73 -3.898 12.792 1.664 1.00 0.00 C ATOM 0 H THR A 73 -5.023 10.114 2.362 1.00 0.00 H new ATOM 0 HA THR A 73 -4.176 12.104 4.254 1.00 0.00 H new ATOM 0 HB THR A 73 -5.524 13.625 2.771 1.00 0.00 H new ATOM 0 HG1 THR A 73 -5.827 11.320 1.077 1.00 0.00 H new ATOM 0 HG21 THR A 73 -4.057 13.427 0.792 1.00 0.00 H new ATOM 0 HG22 THR A 73 -3.149 13.246 2.312 1.00 0.00 H new ATOM 0 HG23 THR A 73 -3.551 11.811 1.340 1.00 0.00 H new