USER MOD reduce.3.24.130724 H: found=0, std=0, add=487, rem=0, adj=14 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 -165:sc= -0.017 (180deg=-0.281) USER MOD Set 1.2: A 71 HIS : no HE2:sc= 0.0756 K(o=0.059,f=-0.48) USER MOD Set 2.1: A 21 LYS NZ :NH3+ -167:sc= 0.354 (180deg=-0.0957) USER MOD Set 2.2: A 34 HIS :FLIP no HD1:sc= -0.676 F(o=-1.9!,f=-0.76) USER MOD Set 2.3: A 38 ASN : amide:sc= -0.442 K(o=-0.76,f=-1.3) USER MOD Single : A 8 SER OG : rot 25:sc= 0.0572 USER MOD Single : A 24 ASN :FLIP amide:sc= 0.694 F(o=-1.2,f=0.69) 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 36 MET CE :methyl -147:sc= 0 (180deg=-0.312) USER MOD Single : A 37 THR OG1 : rot 77:sc= 0.576 USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 THR OG1 : rot -71:sc= 0.641 USER MOD Single : A 62 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 64 ASN : amide:sc= -0.799 K(o=-0.8,f=-12!) USER MOD Single : A 65 TYR OH : rot 180:sc= 0.485 USER MOD Single : A 70 GLN : amide:sc= -0.0597 X(o=-0.06,f=-0.31) USER MOD Single : A 72 MET CE :methyl -170:sc= 0 (180deg=-0.0754) USER MOD Single : A 73 THR OG1 : rot -71:sc= 1.1 USER MOD ----------------------------------------------------------------- ATOM 110 N SER A 8 -0.458 16.516 2.463 1.00 0.00 N ATOM 111 CA SER A 8 -0.532 16.784 1.033 1.00 0.00 C ATOM 112 C SER A 8 -0.168 15.562 0.201 1.00 0.00 C ATOM 113 O SER A 8 0.562 14.679 0.652 1.00 0.00 O ATOM 114 CB SER A 8 0.373 17.947 0.653 1.00 0.00 C ATOM 115 OG SER A 8 0.027 19.123 1.362 1.00 0.00 O ATOM 0 HA SER A 8 -1.568 17.044 0.816 1.00 0.00 H new ATOM 0 HB2 SER A 8 1.411 17.686 0.862 1.00 0.00 H new ATOM 0 HB3 SER A 8 0.300 18.132 -0.419 1.00 0.00 H new ATOM 0 HG SER A 8 -0.418 18.880 2.201 1.00 0.00 H new ATOM 121 N GLU A 9 -0.643 15.578 -1.041 1.00 0.00 N ATOM 122 CA GLU A 9 -0.545 14.451 -1.979 1.00 0.00 C ATOM 123 C GLU A 9 0.889 14.244 -2.467 1.00 0.00 C ATOM 124 O GLU A 9 1.251 13.149 -2.881 1.00 0.00 O ATOM 125 CB GLU A 9 -1.458 14.671 -3.195 1.00 0.00 C ATOM 126 CG GLU A 9 -2.859 15.167 -2.855 1.00 0.00 C ATOM 127 CD GLU A 9 -2.969 16.683 -2.836 1.00 0.00 C ATOM 128 OE1 GLU A 9 -3.072 17.289 -3.915 1.00 0.00 O ATOM 129 OE2 GLU A 9 -2.938 17.267 -1.736 1.00 0.00 O ATOM 0 H GLU A 9 -1.118 16.389 -1.437 1.00 0.00 H new ATOM 0 HA GLU A 9 -0.863 13.561 -1.436 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -0.984 15.390 -3.863 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -1.542 13.733 -3.744 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -3.566 14.767 -3.582 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -3.149 14.776 -1.880 1.00 0.00 H new ATOM 136 N GLU A 10 1.685 15.317 -2.415 1.00 0.00 N ATOM 137 CA GLU A 10 3.115 15.280 -2.737 1.00 0.00 C ATOM 138 C GLU A 10 3.895 14.417 -1.729 1.00 0.00 C ATOM 139 O GLU A 10 4.812 13.682 -2.110 1.00 0.00 O ATOM 140 CB GLU A 10 3.647 16.709 -2.751 1.00 0.00 C ATOM 141 CG GLU A 10 5.120 16.828 -3.098 1.00 0.00 C ATOM 142 CD GLU A 10 5.596 18.256 -3.066 1.00 0.00 C ATOM 143 OE1 GLU A 10 5.679 18.828 -1.966 1.00 0.00 O ATOM 144 OE2 GLU A 10 5.898 18.808 -4.140 1.00 0.00 O ATOM 0 H GLU A 10 1.352 16.243 -2.146 1.00 0.00 H new ATOM 0 HA GLU A 10 3.251 14.825 -3.718 1.00 0.00 H new ATOM 0 HB2 GLU A 10 3.069 17.291 -3.469 1.00 0.00 H new ATOM 0 HB3 GLU A 10 3.480 17.155 -1.771 1.00 0.00 H new ATOM 0 HG2 GLU A 10 5.706 16.235 -2.396 1.00 0.00 H new ATOM 0 HG3 GLU A 10 5.293 16.411 -4.090 1.00 0.00 H new ATOM 151 N GLU A 11 3.493 14.491 -0.453 1.00 0.00 N ATOM 152 CA GLU A 11 4.083 13.670 0.606 1.00 0.00 C ATOM 153 C GLU A 11 3.648 12.210 0.415 1.00 0.00 C ATOM 154 O GLU A 11 4.425 11.287 0.652 1.00 0.00 O ATOM 155 CB GLU A 11 3.638 14.203 1.989 1.00 0.00 C ATOM 156 CG GLU A 11 4.509 13.785 3.178 1.00 0.00 C ATOM 157 CD GLU A 11 4.255 12.369 3.668 1.00 0.00 C ATOM 158 OE1 GLU A 11 3.116 11.878 3.525 1.00 0.00 O ATOM 159 OE2 GLU A 11 5.196 11.752 4.205 1.00 0.00 O ATOM 0 H GLU A 11 2.755 15.117 -0.130 1.00 0.00 H new ATOM 0 HA GLU A 11 5.171 13.721 0.555 1.00 0.00 H new ATOM 0 HB2 GLU A 11 3.613 15.292 1.947 1.00 0.00 H new ATOM 0 HB3 GLU A 11 2.618 13.868 2.175 1.00 0.00 H new ATOM 0 HG2 GLU A 11 5.558 13.877 2.896 1.00 0.00 H new ATOM 0 HG3 GLU A 11 4.338 14.479 4.001 1.00 0.00 H new ATOM 166 N ILE A 12 2.408 12.027 -0.054 1.00 0.00 N ATOM 167 CA ILE A 12 1.826 10.696 -0.272 1.00 0.00 C ATOM 168 C ILE A 12 2.528 9.973 -1.441 1.00 0.00 C ATOM 169 O ILE A 12 2.604 8.753 -1.454 1.00 0.00 O ATOM 170 CB ILE A 12 0.287 10.780 -0.543 1.00 0.00 C ATOM 171 CG1 ILE A 12 -0.437 11.674 0.486 1.00 0.00 C ATOM 172 CG2 ILE A 12 -0.353 9.396 -0.545 1.00 0.00 C ATOM 173 CD1 ILE A 12 -0.262 11.270 1.942 1.00 0.00 C ATOM 0 H ILE A 12 1.781 12.795 -0.293 1.00 0.00 H new ATOM 0 HA ILE A 12 1.981 10.122 0.642 1.00 0.00 H new ATOM 0 HB ILE A 12 0.176 11.230 -1.530 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -0.082 12.697 0.366 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -1.502 11.677 0.253 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -1.422 9.490 -0.736 1.00 0.00 H new ATOM 0 HG22 ILE A 12 0.103 8.786 -1.325 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -0.198 8.922 0.424 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -0.810 11.963 2.580 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -0.646 10.260 2.088 1.00 0.00 H new ATOM 0 HD13 ILE A 12 0.796 11.297 2.202 1.00 0.00 H new ATOM 185 N ARG A 13 3.068 10.743 -2.400 1.00 0.00 N ATOM 186 CA ARG A 13 3.879 10.192 -3.504 1.00 0.00 C ATOM 187 C ARG A 13 5.210 9.647 -2.994 1.00 0.00 C ATOM 188 O ARG A 13 5.694 8.617 -3.469 1.00 0.00 O ATOM 189 CB ARG A 13 4.174 11.264 -4.551 1.00 0.00 C ATOM 190 CG ARG A 13 2.953 11.783 -5.264 1.00 0.00 C ATOM 191 CD ARG A 13 3.281 12.903 -6.225 1.00 0.00 C ATOM 192 NE ARG A 13 2.078 13.405 -6.892 1.00 0.00 N ATOM 193 CZ ARG A 13 2.068 14.163 -7.991 1.00 0.00 C ATOM 194 NH1 ARG A 13 3.206 14.534 -8.578 1.00 0.00 N ATOM 195 NH2 ARG A 13 0.908 14.555 -8.501 1.00 0.00 N ATOM 0 H ARG A 13 2.958 11.756 -2.435 1.00 0.00 H new ATOM 0 HA ARG A 13 3.298 9.384 -3.950 1.00 0.00 H new ATOM 0 HB2 ARG A 13 4.681 12.099 -4.067 1.00 0.00 H new ATOM 0 HB3 ARG A 13 4.865 10.856 -5.288 1.00 0.00 H new ATOM 0 HG2 ARG A 13 2.479 10.967 -5.809 1.00 0.00 H new ATOM 0 HG3 ARG A 13 2.230 12.138 -4.530 1.00 0.00 H new ATOM 0 HD2 ARG A 13 3.766 13.717 -5.686 1.00 0.00 H new ATOM 0 HD3 ARG A 13 3.991 12.547 -6.972 1.00 0.00 H new ATOM 0 HE ARG A 13 1.177 13.156 -6.485 1.00 0.00 H new ATOM 0 HH11 ARG A 13 4.101 14.239 -8.188 1.00 0.00 H new ATOM 0 HH12 ARG A 13 3.182 15.113 -9.417 1.00 0.00 H new ATOM 0 HH21 ARG A 13 0.034 14.277 -8.054 1.00 0.00 H new ATOM 0 HH22 ARG A 13 0.890 15.134 -9.340 1.00 0.00 H new ATOM 209 N GLU A 14 5.783 10.355 -2.021 1.00 0.00 N ATOM 210 CA GLU A 14 7.045 9.969 -1.397 1.00 0.00 C ATOM 211 C GLU A 14 6.857 8.720 -0.523 1.00 0.00 C ATOM 212 O GLU A 14 7.726 7.853 -0.476 1.00 0.00 O ATOM 213 CB GLU A 14 7.581 11.153 -0.568 1.00 0.00 C ATOM 214 CG GLU A 14 8.893 10.890 0.163 1.00 0.00 C ATOM 215 CD GLU A 14 10.060 10.652 -0.772 1.00 0.00 C ATOM 216 OE1 GLU A 14 10.243 9.513 -1.230 1.00 0.00 O ATOM 217 OE2 GLU A 14 10.813 11.606 -1.038 1.00 0.00 O ATOM 0 H GLU A 14 5.383 11.214 -1.644 1.00 0.00 H new ATOM 0 HA GLU A 14 7.772 9.720 -2.170 1.00 0.00 H new ATOM 0 HB2 GLU A 14 7.717 12.008 -1.230 1.00 0.00 H new ATOM 0 HB3 GLU A 14 6.825 11.435 0.165 1.00 0.00 H new ATOM 0 HG2 GLU A 14 9.119 11.740 0.807 1.00 0.00 H new ATOM 0 HG3 GLU A 14 8.772 10.022 0.811 1.00 0.00 H new ATOM 224 N ALA A 15 5.706 8.634 0.140 1.00 0.00 N ATOM 225 CA ALA A 15 5.335 7.451 0.906 1.00 0.00 C ATOM 226 C ALA A 15 5.094 6.258 -0.020 1.00 0.00 C ATOM 227 O ALA A 15 5.578 5.163 0.245 1.00 0.00 O ATOM 228 CB ALA A 15 4.097 7.736 1.740 1.00 0.00 C ATOM 0 H ALA A 15 5.009 9.379 0.160 1.00 0.00 H new ATOM 0 HA ALA A 15 6.159 7.199 1.574 1.00 0.00 H new ATOM 0 HB1 ALA A 15 3.828 6.846 2.308 1.00 0.00 H new ATOM 0 HB2 ALA A 15 4.302 8.557 2.427 1.00 0.00 H new ATOM 0 HB3 ALA A 15 3.271 8.010 1.083 1.00 0.00 H new ATOM 234 N PHE A 16 4.407 6.519 -1.142 1.00 0.00 N ATOM 235 CA PHE A 16 4.005 5.493 -2.116 1.00 0.00 C ATOM 236 C PHE A 16 5.208 4.758 -2.722 1.00 0.00 C ATOM 237 O PHE A 16 5.146 3.551 -2.944 1.00 0.00 O ATOM 238 CB PHE A 16 3.174 6.150 -3.235 1.00 0.00 C ATOM 239 CG PHE A 16 2.596 5.194 -4.244 1.00 0.00 C ATOM 240 CD1 PHE A 16 1.448 4.487 -3.956 1.00 0.00 C ATOM 241 CD2 PHE A 16 3.209 4.996 -5.474 1.00 0.00 C ATOM 242 CE1 PHE A 16 0.918 3.600 -4.868 1.00 0.00 C ATOM 243 CE2 PHE A 16 2.680 4.110 -6.388 1.00 0.00 C ATOM 244 CZ PHE A 16 1.534 3.410 -6.082 1.00 0.00 C ATOM 0 H PHE A 16 4.111 7.460 -1.402 1.00 0.00 H new ATOM 0 HA PHE A 16 3.408 4.750 -1.587 1.00 0.00 H new ATOM 0 HB2 PHE A 16 2.358 6.711 -2.779 1.00 0.00 H new ATOM 0 HB3 PHE A 16 3.803 6.871 -3.758 1.00 0.00 H new ATOM 0 HD1 PHE A 16 0.958 4.630 -3.004 1.00 0.00 H new ATOM 0 HD2 PHE A 16 4.109 5.541 -5.717 1.00 0.00 H new ATOM 0 HE1 PHE A 16 0.018 3.054 -4.629 1.00 0.00 H new ATOM 0 HE2 PHE A 16 3.164 3.965 -7.343 1.00 0.00 H new ATOM 0 HZ PHE A 16 1.120 2.713 -6.795 1.00 0.00 H new ATOM 254 N ARG A 17 6.308 5.483 -2.959 1.00 0.00 N ATOM 255 CA ARG A 17 7.471 4.907 -3.631 1.00 0.00 C ATOM 256 C ARG A 17 8.319 4.022 -2.701 1.00 0.00 C ATOM 257 O ARG A 17 9.154 3.249 -3.174 1.00 0.00 O ATOM 258 CB ARG A 17 8.319 5.975 -4.288 1.00 0.00 C ATOM 259 CG ARG A 17 8.892 7.005 -3.365 1.00 0.00 C ATOM 260 CD ARG A 17 9.084 8.256 -4.153 1.00 0.00 C ATOM 261 NE ARG A 17 10.265 8.204 -5.028 1.00 0.00 N ATOM 262 CZ ARG A 17 11.346 8.986 -4.898 1.00 0.00 C ATOM 263 NH1 ARG A 17 11.473 9.804 -3.856 1.00 0.00 N ATOM 264 NH2 ARG A 17 12.327 8.913 -5.791 1.00 0.00 N ATOM 0 H ARG A 17 6.414 6.463 -2.696 1.00 0.00 H new ATOM 0 HA ARG A 17 7.079 4.256 -4.413 1.00 0.00 H new ATOM 0 HB2 ARG A 17 9.140 5.489 -4.815 1.00 0.00 H new ATOM 0 HB3 ARG A 17 7.714 6.483 -5.039 1.00 0.00 H new ATOM 0 HG2 ARG A 17 8.222 7.181 -2.524 1.00 0.00 H new ATOM 0 HG3 ARG A 17 9.841 6.663 -2.951 1.00 0.00 H new ATOM 0 HD2 ARG A 17 8.196 8.438 -4.759 1.00 0.00 H new ATOM 0 HD3 ARG A 17 9.181 9.099 -3.469 1.00 0.00 H new ATOM 0 HE ARG A 17 10.261 7.524 -5.788 1.00 0.00 H new ATOM 0 HH11 ARG A 17 10.743 9.841 -3.145 1.00 0.00 H new ATOM 0 HH12 ARG A 17 12.300 10.394 -3.769 1.00 0.00 H new ATOM 0 HH21 ARG A 17 12.257 8.263 -6.574 1.00 0.00 H new ATOM 0 HH22 ARG A 17 13.150 9.507 -5.694 1.00 0.00 H new ATOM 278 N VAL A 18 8.109 4.148 -1.383 1.00 0.00 N ATOM 279 CA VAL A 18 8.715 3.224 -0.416 1.00 0.00 C ATOM 280 C VAL A 18 7.899 1.953 -0.392 1.00 0.00 C ATOM 281 O VAL A 18 8.441 0.848 -0.413 1.00 0.00 O ATOM 282 CB VAL A 18 8.739 3.748 1.046 1.00 0.00 C ATOM 283 CG1 VAL A 18 9.824 3.060 1.863 1.00 0.00 C ATOM 284 CG2 VAL A 18 8.885 5.244 1.110 1.00 0.00 C ATOM 0 H VAL A 18 7.529 4.875 -0.965 1.00 0.00 H new ATOM 0 HA VAL A 18 9.745 3.086 -0.744 1.00 0.00 H new ATOM 0 HB VAL A 18 7.774 3.499 1.486 1.00 0.00 H new ATOM 0 HG11 VAL A 18 9.815 3.449 2.881 1.00 0.00 H new ATOM 0 HG12 VAL A 18 9.638 1.986 1.883 1.00 0.00 H new ATOM 0 HG13 VAL A 18 10.797 3.252 1.410 1.00 0.00 H new ATOM 0 HG21 VAL A 18 8.897 5.564 2.152 1.00 0.00 H new ATOM 0 HG22 VAL A 18 9.817 5.539 0.629 1.00 0.00 H new ATOM 0 HG23 VAL A 18 8.047 5.714 0.596 1.00 0.00 H new ATOM 294 N PHE A 19 6.579 2.142 -0.372 1.00 0.00 N ATOM 295 CA PHE A 19 5.649 1.056 -0.173 1.00 0.00 C ATOM 296 C PHE A 19 5.555 0.132 -1.399 1.00 0.00 C ATOM 297 O PHE A 19 5.318 -1.070 -1.260 1.00 0.00 O ATOM 298 CB PHE A 19 4.271 1.582 0.230 1.00 0.00 C ATOM 299 CG PHE A 19 4.184 1.992 1.678 1.00 0.00 C ATOM 300 CD1 PHE A 19 4.254 1.045 2.680 1.00 0.00 C ATOM 301 CD2 PHE A 19 4.034 3.316 2.034 1.00 0.00 C ATOM 302 CE1 PHE A 19 4.176 1.412 4.008 1.00 0.00 C ATOM 303 CE2 PHE A 19 3.956 3.693 3.360 1.00 0.00 C ATOM 304 CZ PHE A 19 4.027 2.739 4.348 1.00 0.00 C ATOM 0 H PHE A 19 6.137 3.053 -0.494 1.00 0.00 H new ATOM 0 HA PHE A 19 6.037 0.451 0.646 1.00 0.00 H new ATOM 0 HB2 PHE A 19 4.020 2.437 -0.397 1.00 0.00 H new ATOM 0 HB3 PHE A 19 3.525 0.812 0.033 1.00 0.00 H new ATOM 0 HD1 PHE A 19 4.371 0.003 2.421 1.00 0.00 H new ATOM 0 HD2 PHE A 19 3.977 4.070 1.263 1.00 0.00 H new ATOM 0 HE1 PHE A 19 4.232 0.659 4.781 1.00 0.00 H new ATOM 0 HE2 PHE A 19 3.840 4.735 3.621 1.00 0.00 H new ATOM 0 HZ PHE A 19 3.966 3.029 5.387 1.00 0.00 H new ATOM 314 N ASP A 20 5.746 0.696 -2.593 1.00 0.00 N ATOM 315 CA ASP A 20 5.896 -0.108 -3.795 1.00 0.00 C ATOM 316 C ASP A 20 7.386 -0.375 -4.022 1.00 0.00 C ATOM 317 O ASP A 20 8.145 0.536 -4.368 1.00 0.00 O ATOM 318 CB ASP A 20 5.295 0.572 -5.044 1.00 0.00 C ATOM 319 CG ASP A 20 5.028 -0.429 -6.170 1.00 0.00 C ATOM 320 OD1 ASP A 20 5.819 -1.349 -6.358 1.00 0.00 O ATOM 321 OD2 ASP A 20 4.025 -0.324 -6.874 1.00 0.00 O ATOM 0 H ASP A 20 5.800 1.703 -2.748 1.00 0.00 H new ATOM 0 HA ASP A 20 5.349 -1.039 -3.647 1.00 0.00 H new ATOM 0 HB2 ASP A 20 4.364 1.069 -4.773 1.00 0.00 H new ATOM 0 HB3 ASP A 20 5.977 1.344 -5.400 1.00 0.00 H new ATOM 326 N LYS A 21 7.782 -1.627 -3.811 1.00 0.00 N ATOM 327 CA LYS A 21 9.173 -2.044 -3.986 1.00 0.00 C ATOM 328 C LYS A 21 9.569 -2.254 -5.451 1.00 0.00 C ATOM 329 O LYS A 21 10.741 -2.111 -5.792 1.00 0.00 O ATOM 330 CB LYS A 21 9.466 -3.295 -3.185 1.00 0.00 C ATOM 331 CG LYS A 21 9.539 -3.012 -1.713 1.00 0.00 C ATOM 332 CD LYS A 21 10.076 -4.190 -0.960 1.00 0.00 C ATOM 333 CE LYS A 21 10.343 -3.802 0.468 1.00 0.00 C ATOM 334 NZ LYS A 21 11.565 -2.969 0.620 1.00 0.00 N ATOM 0 H LYS A 21 7.156 -2.376 -3.517 1.00 0.00 H new ATOM 0 HA LYS A 21 9.780 -1.219 -3.612 1.00 0.00 H new ATOM 0 HB2 LYS A 21 8.690 -4.037 -3.374 1.00 0.00 H new ATOM 0 HB3 LYS A 21 10.409 -3.727 -3.519 1.00 0.00 H new ATOM 0 HG2 LYS A 21 10.176 -2.145 -1.538 1.00 0.00 H new ATOM 0 HG3 LYS A 21 8.547 -2.760 -1.339 1.00 0.00 H new ATOM 0 HD2 LYS A 21 9.362 -5.013 -0.996 1.00 0.00 H new ATOM 0 HD3 LYS A 21 10.994 -4.545 -1.428 1.00 0.00 H new ATOM 0 HE2 LYS A 21 9.485 -3.254 0.857 1.00 0.00 H new ATOM 0 HE3 LYS A 21 10.446 -4.704 1.072 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 11.825 -2.915 1.625 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 12.346 -3.397 0.083 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 11.380 -2.012 0.258 1.00 0.00 H new ATOM 348 N ASP A 22 8.603 -2.589 -6.312 1.00 0.00 N ATOM 349 CA ASP A 22 8.902 -2.912 -7.715 1.00 0.00 C ATOM 350 C ASP A 22 8.639 -1.726 -8.660 1.00 0.00 C ATOM 351 O ASP A 22 9.048 -1.752 -9.821 1.00 0.00 O ATOM 352 CB ASP A 22 8.113 -4.159 -8.174 1.00 0.00 C ATOM 353 CG ASP A 22 6.604 -4.072 -7.959 1.00 0.00 C ATOM 354 OD1 ASP A 22 5.967 -3.159 -8.473 1.00 0.00 O ATOM 355 OD2 ASP A 22 6.042 -4.908 -7.250 1.00 0.00 O ATOM 0 H ASP A 22 7.614 -2.644 -6.067 1.00 0.00 H new ATOM 0 HA ASP A 22 9.968 -3.133 -7.767 1.00 0.00 H new ATOM 0 HB2 ASP A 22 8.307 -4.325 -9.234 1.00 0.00 H new ATOM 0 HB3 ASP A 22 8.493 -5.030 -7.640 1.00 0.00 H new ATOM 360 N GLY A 23 7.969 -0.695 -8.136 1.00 0.00 N ATOM 361 CA GLY A 23 7.700 0.527 -8.884 1.00 0.00 C ATOM 362 C GLY A 23 6.713 0.367 -10.040 1.00 0.00 C ATOM 363 O GLY A 23 6.884 1.014 -11.072 1.00 0.00 O ATOM 0 H GLY A 23 7.601 -0.688 -7.185 1.00 0.00 H new ATOM 0 HA2 GLY A 23 7.314 1.279 -8.196 1.00 0.00 H new ATOM 0 HA3 GLY A 23 8.641 0.909 -9.279 1.00 0.00 H new ATOM 367 N ASN A 24 5.674 -0.461 -9.880 1.00 0.00 N ATOM 368 CA ASN A 24 4.714 -0.703 -10.971 1.00 0.00 C ATOM 369 C ASN A 24 3.482 0.207 -10.850 1.00 0.00 C ATOM 370 O ASN A 24 2.752 0.408 -11.823 1.00 0.00 O ATOM 371 CB ASN A 24 4.307 -2.195 -11.034 1.00 0.00 C ATOM 372 CG ASN A 24 3.145 -2.585 -10.116 1.00 0.00 C ATOM 373 OD1 ASN A 24 1.985 -2.813 -10.702 1.00 0.00 O flip ATOM 374 ND2 ASN A 24 3.297 -2.725 -8.899 1.00 0.00 N flip ATOM 0 H ASN A 24 5.475 -0.970 -9.019 1.00 0.00 H new ATOM 0 HA ASN A 24 5.211 -0.453 -11.908 1.00 0.00 H new ATOM 0 HB2 ASN A 24 4.037 -2.440 -12.061 1.00 0.00 H new ATOM 0 HB3 ASN A 24 5.174 -2.804 -10.778 1.00 0.00 H new ATOM 0 HD21 ASN A 24 4.206 -2.541 -8.474 1.00 0.00 H new ATOM 0 HD22 ASN A 24 2.514 -3.024 -8.318 1.00 0.00 H new ATOM 381 N GLY A 25 3.260 0.755 -9.656 1.00 0.00 N ATOM 382 CA GLY A 25 2.115 1.613 -9.434 1.00 0.00 C ATOM 383 C GLY A 25 1.012 0.938 -8.639 1.00 0.00 C ATOM 384 O GLY A 25 -0.063 1.504 -8.485 1.00 0.00 O ATOM 0 H GLY A 25 3.856 0.617 -8.840 1.00 0.00 H new ATOM 0 HA2 GLY A 25 2.438 2.511 -8.907 1.00 0.00 H new ATOM 0 HA3 GLY A 25 1.717 1.934 -10.396 1.00 0.00 H new ATOM 388 N TYR A 26 1.279 -0.270 -8.140 1.00 0.00 N ATOM 389 CA TYR A 26 0.334 -1.008 -7.302 1.00 0.00 C ATOM 390 C TYR A 26 1.057 -1.642 -6.122 1.00 0.00 C ATOM 391 O TYR A 26 2.088 -2.293 -6.294 1.00 0.00 O ATOM 392 CB TYR A 26 -0.389 -2.117 -8.081 1.00 0.00 C ATOM 393 CG TYR A 26 -1.445 -1.636 -9.049 1.00 0.00 C ATOM 394 CD1 TYR A 26 -2.756 -1.467 -8.631 1.00 0.00 C ATOM 395 CD2 TYR A 26 -1.141 -1.357 -10.376 1.00 0.00 C ATOM 396 CE1 TYR A 26 -3.731 -1.032 -9.497 1.00 0.00 C ATOM 397 CE2 TYR A 26 -2.112 -0.920 -11.248 1.00 0.00 C ATOM 398 CZ TYR A 26 -3.404 -0.757 -10.806 1.00 0.00 C ATOM 399 OH TYR A 26 -4.376 -0.324 -11.676 1.00 0.00 O ATOM 0 H TYR A 26 2.156 -0.764 -8.306 1.00 0.00 H new ATOM 0 HA TYR A 26 -0.406 -0.287 -6.955 1.00 0.00 H new ATOM 0 HB2 TYR A 26 0.352 -2.694 -8.633 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -0.855 -2.797 -7.367 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -3.016 -1.681 -7.605 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -0.128 -1.485 -10.728 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -4.747 -0.907 -9.153 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -1.860 -0.706 -12.276 1.00 0.00 H new ATOM 0 HH TYR A 26 -3.980 -0.174 -12.560 1.00 0.00 H new ATOM 409 N ILE A 27 0.518 -1.437 -4.935 1.00 0.00 N ATOM 410 CA ILE A 27 1.049 -2.039 -3.723 1.00 0.00 C ATOM 411 C ILE A 27 0.175 -3.232 -3.343 1.00 0.00 C ATOM 412 O ILE A 27 -0.935 -3.062 -2.845 1.00 0.00 O ATOM 413 CB ILE A 27 1.073 -1.033 -2.541 1.00 0.00 C ATOM 414 CG1 ILE A 27 1.681 0.309 -2.966 1.00 0.00 C ATOM 415 CG2 ILE A 27 1.868 -1.616 -1.377 1.00 0.00 C ATOM 416 CD1 ILE A 27 1.435 1.425 -1.974 1.00 0.00 C ATOM 0 H ILE A 27 -0.301 -0.848 -4.782 1.00 0.00 H new ATOM 0 HA ILE A 27 2.075 -2.351 -3.919 1.00 0.00 H new ATOM 0 HB ILE A 27 0.044 -0.856 -2.227 1.00 0.00 H new ATOM 0 HG12 ILE A 27 2.755 0.185 -3.102 1.00 0.00 H new ATOM 0 HG13 ILE A 27 1.268 0.596 -3.933 1.00 0.00 H new ATOM 0 HG21 ILE A 27 1.880 -0.904 -0.552 1.00 0.00 H new ATOM 0 HG22 ILE A 27 1.403 -2.545 -1.048 1.00 0.00 H new ATOM 0 HG23 ILE A 27 2.890 -1.816 -1.698 1.00 0.00 H new ATOM 0 HD11 ILE A 27 1.893 2.344 -2.339 1.00 0.00 H new ATOM 0 HD12 ILE A 27 0.362 1.576 -1.855 1.00 0.00 H new ATOM 0 HD13 ILE A 27 1.873 1.159 -1.012 1.00 0.00 H new ATOM 428 N SER A 28 0.669 -4.433 -3.602 1.00 0.00 N ATOM 429 CA SER A 28 -0.055 -5.651 -3.261 1.00 0.00 C ATOM 430 C SER A 28 0.107 -5.992 -1.767 1.00 0.00 C ATOM 431 O SER A 28 0.832 -5.305 -1.038 1.00 0.00 O ATOM 432 CB SER A 28 0.449 -6.791 -4.147 1.00 0.00 C ATOM 433 OG SER A 28 0.311 -6.458 -5.518 1.00 0.00 O ATOM 0 H SER A 28 1.572 -4.592 -4.049 1.00 0.00 H new ATOM 0 HA SER A 28 -1.120 -5.501 -3.440 1.00 0.00 H new ATOM 0 HB2 SER A 28 1.495 -6.998 -3.921 1.00 0.00 H new ATOM 0 HB3 SER A 28 -0.110 -7.701 -3.931 1.00 0.00 H new ATOM 0 HG SER A 28 0.640 -7.198 -6.069 1.00 0.00 H new ATOM 439 N ALA A 29 -0.560 -7.063 -1.319 1.00 0.00 N ATOM 440 CA ALA A 29 -0.554 -7.459 0.095 1.00 0.00 C ATOM 441 C ALA A 29 0.800 -8.021 0.541 1.00 0.00 C ATOM 442 O ALA A 29 1.137 -7.954 1.708 1.00 0.00 O ATOM 443 CB ALA A 29 -1.651 -8.473 0.367 1.00 0.00 C ATOM 0 H ALA A 29 -1.114 -7.674 -1.919 1.00 0.00 H new ATOM 0 HA ALA A 29 -0.739 -6.556 0.677 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -1.632 -8.756 1.420 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -2.619 -8.035 0.126 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -1.490 -9.358 -0.249 1.00 0.00 H new ATOM 449 N ALA A 30 1.575 -8.570 -0.390 1.00 0.00 N ATOM 450 CA ALA A 30 2.928 -9.027 -0.082 1.00 0.00 C ATOM 451 C ALA A 30 3.922 -7.858 -0.079 1.00 0.00 C ATOM 452 O ALA A 30 4.901 -7.874 0.670 1.00 0.00 O ATOM 453 CB ALA A 30 3.367 -10.084 -1.081 1.00 0.00 C ATOM 0 H ALA A 30 1.292 -8.709 -1.360 1.00 0.00 H new ATOM 0 HA ALA A 30 2.916 -9.464 0.917 1.00 0.00 H new ATOM 0 HB1 ALA A 30 4.377 -10.416 -0.840 1.00 0.00 H new ATOM 0 HB2 ALA A 30 2.685 -10.933 -1.035 1.00 0.00 H new ATOM 0 HB3 ALA A 30 3.354 -9.662 -2.086 1.00 0.00 H new ATOM 459 N GLU A 31 3.647 -6.839 -0.908 1.00 0.00 N ATOM 460 CA GLU A 31 4.503 -5.649 -1.012 1.00 0.00 C ATOM 461 C GLU A 31 4.403 -4.780 0.230 1.00 0.00 C ATOM 462 O GLU A 31 5.426 -4.436 0.821 1.00 0.00 O ATOM 463 CB GLU A 31 4.126 -4.798 -2.215 1.00 0.00 C ATOM 464 CG GLU A 31 4.358 -5.466 -3.546 1.00 0.00 C ATOM 465 CD GLU A 31 4.210 -4.495 -4.692 1.00 0.00 C ATOM 466 OE1 GLU A 31 5.001 -3.543 -4.771 1.00 0.00 O ATOM 467 OE2 GLU A 31 3.328 -4.674 -5.535 1.00 0.00 O ATOM 0 H GLU A 31 2.831 -6.817 -1.520 1.00 0.00 H new ATOM 0 HA GLU A 31 5.524 -6.015 -1.123 1.00 0.00 H new ATOM 0 HB2 GLU A 31 3.073 -4.526 -2.137 1.00 0.00 H new ATOM 0 HB3 GLU A 31 4.698 -3.871 -2.183 1.00 0.00 H new ATOM 0 HG2 GLU A 31 5.357 -5.902 -3.565 1.00 0.00 H new ATOM 0 HG3 GLU A 31 3.650 -6.286 -3.670 1.00 0.00 H new ATOM 474 N LEU A 32 3.161 -4.456 0.621 1.00 0.00 N ATOM 475 CA LEU A 32 2.885 -3.637 1.800 1.00 0.00 C ATOM 476 C LEU A 32 3.384 -4.333 3.065 1.00 0.00 C ATOM 477 O LEU A 32 3.922 -3.685 3.944 1.00 0.00 O ATOM 478 CB LEU A 32 1.379 -3.360 1.917 1.00 0.00 C ATOM 479 CG LEU A 32 0.970 -2.369 3.020 1.00 0.00 C ATOM 480 CD1 LEU A 32 1.425 -0.967 2.675 1.00 0.00 C ATOM 481 CD2 LEU A 32 -0.528 -2.393 3.250 1.00 0.00 C ATOM 0 H LEU A 32 2.322 -4.757 0.125 1.00 0.00 H new ATOM 0 HA LEU A 32 3.412 -2.690 1.689 1.00 0.00 H new ATOM 0 HB2 LEU A 32 1.022 -2.979 0.960 1.00 0.00 H new ATOM 0 HB3 LEU A 32 0.866 -4.305 2.094 1.00 0.00 H new ATOM 0 HG LEU A 32 1.461 -2.678 3.943 1.00 0.00 H new ATOM 0 HD11 LEU A 32 1.126 -0.282 3.468 1.00 0.00 H new ATOM 0 HD12 LEU A 32 2.510 -0.952 2.572 1.00 0.00 H new ATOM 0 HD13 LEU A 32 0.967 -0.657 1.736 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -0.787 -1.683 4.035 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -1.042 -2.119 2.329 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -0.834 -3.395 3.552 1.00 0.00 H new ATOM 493 N ARG A 33 3.242 -5.662 3.096 1.00 0.00 N ATOM 494 CA ARG A 33 3.720 -6.506 4.196 1.00 0.00 C ATOM 495 C ARG A 33 5.225 -6.419 4.381 1.00 0.00 C ATOM 496 O ARG A 33 5.715 -6.308 5.513 1.00 0.00 O ATOM 497 CB ARG A 33 3.289 -7.954 3.929 1.00 0.00 C ATOM 498 CG ARG A 33 4.096 -9.022 4.641 1.00 0.00 C ATOM 499 CD ARG A 33 3.357 -10.327 4.675 1.00 0.00 C ATOM 500 NE ARG A 33 2.945 -10.821 3.357 1.00 0.00 N ATOM 501 CZ ARG A 33 3.564 -11.792 2.683 1.00 0.00 C ATOM 502 NH1 ARG A 33 4.753 -12.250 3.077 1.00 0.00 N ATOM 503 NH2 ARG A 33 2.980 -12.303 1.609 1.00 0.00 N ATOM 0 H ARG A 33 2.787 -6.188 2.350 1.00 0.00 H new ATOM 0 HA ARG A 33 3.276 -6.146 5.124 1.00 0.00 H new ATOM 0 HB2 ARG A 33 2.244 -8.062 4.218 1.00 0.00 H new ATOM 0 HB3 ARG A 33 3.344 -8.138 2.856 1.00 0.00 H new ATOM 0 HG2 ARG A 33 5.053 -9.156 4.136 1.00 0.00 H new ATOM 0 HG3 ARG A 33 4.315 -8.698 5.659 1.00 0.00 H new ATOM 0 HD2 ARG A 33 3.989 -11.077 5.150 1.00 0.00 H new ATOM 0 HD3 ARG A 33 2.472 -10.214 5.301 1.00 0.00 H new ATOM 0 HE ARG A 33 2.127 -10.392 2.925 1.00 0.00 H new ATOM 0 HH11 ARG A 33 5.202 -11.857 3.904 1.00 0.00 H new ATOM 0 HH12 ARG A 33 5.213 -12.993 2.551 1.00 0.00 H new ATOM 0 HH21 ARG A 33 2.070 -11.954 1.308 1.00 0.00 H new ATOM 0 HH22 ARG A 33 3.440 -13.046 1.083 1.00 0.00 H new ATOM 517 N HIS A 34 5.938 -6.446 3.261 1.00 0.00 N ATOM 518 CA HIS A 34 7.383 -6.460 3.267 1.00 0.00 C ATOM 519 C HIS A 34 7.919 -5.115 3.791 1.00 0.00 C ATOM 520 O HIS A 34 8.859 -5.088 4.576 1.00 0.00 O ATOM 521 CB HIS A 34 7.900 -6.745 1.847 1.00 0.00 C ATOM 522 CG HIS A 34 9.288 -7.321 1.766 1.00 0.00 C ATOM 523 ND1 HIS A 34 10.480 -6.866 2.220 1.00 0.00 N flip ATOM 524 CD2 HIS A 34 9.565 -8.496 1.101 1.00 0.00 C flip ATOM 525 CE1 HIS A 34 11.439 -7.761 1.824 1.00 0.00 C flip ATOM 526 NE2 HIS A 34 10.862 -8.735 1.149 1.00 0.00 N flip ATOM 0 H HIS A 34 5.525 -6.459 2.328 1.00 0.00 H new ATOM 0 HA HIS A 34 7.739 -7.248 3.930 1.00 0.00 H new ATOM 0 HB2 HIS A 34 7.210 -7.434 1.360 1.00 0.00 H new ATOM 0 HB3 HIS A 34 7.877 -5.816 1.278 1.00 0.00 H new ATOM 0 HD2 HIS A 34 8.833 -9.124 0.615 1.00 0.00 H new ATOM 0 HE1 HIS A 34 12.496 -7.681 2.031 1.00 0.00 H new ATOM 0 HE2 HIS A 34 11.337 -9.537 0.734 1.00 0.00 H new ATOM 535 N VAL A 35 7.263 -4.020 3.383 1.00 0.00 N ATOM 536 CA VAL A 35 7.659 -2.663 3.786 1.00 0.00 C ATOM 537 C VAL A 35 7.257 -2.374 5.242 1.00 0.00 C ATOM 538 O VAL A 35 7.974 -1.666 5.938 1.00 0.00 O ATOM 539 CB VAL A 35 7.055 -1.580 2.845 1.00 0.00 C ATOM 540 CG1 VAL A 35 7.626 -0.197 3.150 1.00 0.00 C ATOM 541 CG2 VAL A 35 7.312 -1.922 1.392 1.00 0.00 C ATOM 0 H VAL A 35 6.449 -4.049 2.769 1.00 0.00 H new ATOM 0 HA VAL A 35 8.745 -2.616 3.706 1.00 0.00 H new ATOM 0 HB VAL A 35 5.980 -1.562 3.024 1.00 0.00 H new ATOM 0 HG11 VAL A 35 7.184 0.536 2.475 1.00 0.00 H new ATOM 0 HG12 VAL A 35 7.395 0.073 4.181 1.00 0.00 H new ATOM 0 HG13 VAL A 35 8.707 -0.211 3.012 1.00 0.00 H new ATOM 0 HG21 VAL A 35 6.880 -1.150 0.755 1.00 0.00 H new ATOM 0 HG22 VAL A 35 8.386 -1.979 1.216 1.00 0.00 H new ATOM 0 HG23 VAL A 35 6.855 -2.883 1.158 1.00 0.00 H new ATOM 551 N MET A 36 6.131 -2.944 5.706 1.00 0.00 N ATOM 552 CA MET A 36 5.717 -2.835 7.121 1.00 0.00 C ATOM 553 C MET A 36 6.753 -3.465 8.046 1.00 0.00 C ATOM 554 O MET A 36 7.051 -2.932 9.113 1.00 0.00 O ATOM 555 CB MET A 36 4.360 -3.508 7.368 1.00 0.00 C ATOM 556 CG MET A 36 3.170 -2.749 6.818 1.00 0.00 C ATOM 557 SD MET A 36 3.038 -1.074 7.454 1.00 0.00 S ATOM 558 CE MET A 36 1.587 -0.526 6.563 1.00 0.00 C ATOM 0 H MET A 36 5.490 -3.485 5.125 1.00 0.00 H new ATOM 0 HA MET A 36 5.631 -1.771 7.339 1.00 0.00 H new ATOM 0 HB2 MET A 36 4.377 -4.503 6.923 1.00 0.00 H new ATOM 0 HB3 MET A 36 4.225 -3.641 8.441 1.00 0.00 H new ATOM 0 HG2 MET A 36 3.242 -2.713 5.731 1.00 0.00 H new ATOM 0 HG3 MET A 36 2.257 -3.294 7.059 1.00 0.00 H new ATOM 0 HE1 MET A 36 1.673 0.539 6.348 1.00 0.00 H new ATOM 0 HE2 MET A 36 1.504 -1.079 5.628 1.00 0.00 H new ATOM 0 HE3 MET A 36 0.699 -0.703 7.170 1.00 0.00 H new ATOM 568 N THR A 37 7.317 -4.586 7.596 1.00 0.00 N ATOM 569 CA THR A 37 8.407 -5.273 8.287 1.00 0.00 C ATOM 570 C THR A 37 9.691 -4.410 8.317 1.00 0.00 C ATOM 571 O THR A 37 10.408 -4.383 9.323 1.00 0.00 O ATOM 572 CB THR A 37 8.679 -6.636 7.601 1.00 0.00 C ATOM 573 OG1 THR A 37 7.480 -7.428 7.607 1.00 0.00 O ATOM 574 CG2 THR A 37 9.795 -7.416 8.283 1.00 0.00 C ATOM 0 H THR A 37 7.027 -5.047 6.733 1.00 0.00 H new ATOM 0 HA THR A 37 8.107 -5.444 9.321 1.00 0.00 H new ATOM 0 HB THR A 37 8.995 -6.426 6.579 1.00 0.00 H new ATOM 0 HG1 THR A 37 6.868 -7.100 6.915 1.00 0.00 H new ATOM 0 HG21 THR A 37 9.947 -8.363 7.765 1.00 0.00 H new ATOM 0 HG22 THR A 37 10.716 -6.834 8.253 1.00 0.00 H new ATOM 0 HG23 THR A 37 9.522 -7.610 9.320 1.00 0.00 H new ATOM 582 N ASN A 38 9.937 -3.670 7.227 1.00 0.00 N ATOM 583 CA ASN A 38 11.110 -2.785 7.104 1.00 0.00 C ATOM 584 C ASN A 38 10.980 -1.537 7.985 1.00 0.00 C ATOM 585 O ASN A 38 11.981 -0.985 8.443 1.00 0.00 O ATOM 586 CB ASN A 38 11.307 -2.349 5.648 1.00 0.00 C ATOM 587 CG ASN A 38 11.656 -3.483 4.703 1.00 0.00 C ATOM 588 OD1 ASN A 38 11.263 -3.468 3.545 1.00 0.00 O ATOM 589 ND2 ASN A 38 12.411 -4.456 5.177 1.00 0.00 N ATOM 0 H ASN A 38 9.332 -3.666 6.406 1.00 0.00 H new ATOM 0 HA ASN A 38 11.974 -3.358 7.440 1.00 0.00 H new ATOM 0 HB2 ASN A 38 10.394 -1.867 5.298 1.00 0.00 H new ATOM 0 HB3 ASN A 38 12.099 -1.601 5.608 1.00 0.00 H new ATOM 0 HD21 ASN A 38 12.686 -5.230 4.571 1.00 0.00 H new ATOM 0 HD22 ASN A 38 12.720 -4.435 6.149 1.00 0.00 H new ATOM 596 N LEU A 39 9.734 -1.115 8.231 1.00 0.00 N ATOM 597 CA LEU A 39 9.430 0.029 9.103 1.00 0.00 C ATOM 598 C LEU A 39 9.498 -0.362 10.585 1.00 0.00 C ATOM 599 O LEU A 39 9.370 0.491 11.468 1.00 0.00 O ATOM 600 CB LEU A 39 8.027 0.570 8.788 1.00 0.00 C ATOM 601 CG LEU A 39 7.820 1.109 7.370 1.00 0.00 C ATOM 602 CD1 LEU A 39 6.341 1.300 7.092 1.00 0.00 C ATOM 603 CD2 LEU A 39 8.561 2.420 7.173 1.00 0.00 C ATOM 0 H LEU A 39 8.906 -1.557 7.831 1.00 0.00 H new ATOM 0 HA LEU A 39 10.178 0.798 8.913 1.00 0.00 H new ATOM 0 HB2 LEU A 39 7.304 -0.227 8.962 1.00 0.00 H new ATOM 0 HB3 LEU A 39 7.799 1.367 9.496 1.00 0.00 H new ATOM 0 HG LEU A 39 8.223 0.379 6.668 1.00 0.00 H new ATOM 0 HD11 LEU A 39 6.207 1.684 6.081 1.00 0.00 H new ATOM 0 HD12 LEU A 39 5.826 0.344 7.188 1.00 0.00 H new ATOM 0 HD13 LEU A 39 5.925 2.010 7.807 1.00 0.00 H new ATOM 0 HD21 LEU A 39 8.398 2.781 6.158 1.00 0.00 H new ATOM 0 HD22 LEU A 39 8.191 3.158 7.885 1.00 0.00 H new ATOM 0 HD23 LEU A 39 9.627 2.263 7.335 1.00 0.00 H new ATOM 615 N GLY A 40 9.668 -1.661 10.848 1.00 0.00 N ATOM 616 CA GLY A 40 9.792 -2.154 12.206 1.00 0.00 C ATOM 617 C GLY A 40 8.463 -2.535 12.820 1.00 0.00 C ATOM 618 O GLY A 40 8.413 -3.019 13.945 1.00 0.00 O ATOM 0 H GLY A 40 9.722 -2.384 10.131 1.00 0.00 H new ATOM 0 HA2 GLY A 40 10.451 -3.022 12.213 1.00 0.00 H new ATOM 0 HA3 GLY A 40 10.265 -1.390 12.822 1.00 0.00 H new ATOM 622 N GLU A 41 7.388 -2.322 12.070 1.00 0.00 N ATOM 623 CA GLU A 41 6.041 -2.593 12.550 1.00 0.00 C ATOM 624 C GLU A 41 5.721 -4.080 12.449 1.00 0.00 C ATOM 625 O GLU A 41 5.098 -4.640 13.349 1.00 0.00 O ATOM 626 CB GLU A 41 5.027 -1.765 11.769 1.00 0.00 C ATOM 627 CG GLU A 41 5.316 -0.274 11.820 1.00 0.00 C ATOM 628 CD GLU A 41 4.224 0.559 11.203 1.00 0.00 C ATOM 629 OE1 GLU A 41 3.196 0.777 11.871 1.00 0.00 O ATOM 630 OE2 GLU A 41 4.396 1.021 10.060 1.00 0.00 O ATOM 0 H GLU A 41 7.426 -1.959 11.118 1.00 0.00 H new ATOM 0 HA GLU A 41 5.983 -2.308 13.601 1.00 0.00 H new ATOM 0 HB2 GLU A 41 5.021 -2.093 10.730 1.00 0.00 H new ATOM 0 HB3 GLU A 41 4.030 -1.950 12.168 1.00 0.00 H new ATOM 0 HG2 GLU A 41 5.453 0.028 12.858 1.00 0.00 H new ATOM 0 HG3 GLU A 41 6.254 -0.074 11.303 1.00 0.00 H new ATOM 637 N LYS A 42 6.181 -4.684 11.341 1.00 0.00 N ATOM 638 CA LYS A 42 6.129 -6.133 11.087 1.00 0.00 C ATOM 639 C LYS A 42 4.708 -6.692 11.158 1.00 0.00 C ATOM 640 O LYS A 42 4.371 -7.478 12.043 1.00 0.00 O ATOM 641 CB LYS A 42 7.074 -6.898 12.033 1.00 0.00 C ATOM 642 CG LYS A 42 8.528 -6.478 11.901 1.00 0.00 C ATOM 643 CD LYS A 42 9.413 -7.195 12.901 1.00 0.00 C ATOM 644 CE LYS A 42 10.852 -6.727 12.797 1.00 0.00 C ATOM 645 NZ LYS A 42 11.744 -7.456 13.734 1.00 0.00 N ATOM 0 H LYS A 42 6.611 -4.164 10.576 1.00 0.00 H new ATOM 0 HA LYS A 42 6.474 -6.283 10.064 1.00 0.00 H new ATOM 0 HB2 LYS A 42 6.750 -6.742 13.062 1.00 0.00 H new ATOM 0 HB3 LYS A 42 6.992 -7.966 11.831 1.00 0.00 H new ATOM 0 HG2 LYS A 42 8.877 -6.688 10.890 1.00 0.00 H new ATOM 0 HG3 LYS A 42 8.610 -5.401 12.049 1.00 0.00 H new ATOM 0 HD2 LYS A 42 9.043 -7.018 13.911 1.00 0.00 H new ATOM 0 HD3 LYS A 42 9.364 -8.270 12.728 1.00 0.00 H new ATOM 0 HE2 LYS A 42 11.206 -6.868 11.776 1.00 0.00 H new ATOM 0 HE3 LYS A 42 10.902 -5.659 13.007 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 12.718 -7.105 13.630 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 11.422 -7.301 14.711 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 11.718 -8.473 13.518 1.00 0.00 H new ATOM 659 N LEU A 43 3.874 -6.245 10.232 1.00 0.00 N ATOM 660 CA LEU A 43 2.507 -6.734 10.131 1.00 0.00 C ATOM 661 C LEU A 43 2.490 -8.067 9.395 1.00 0.00 C ATOM 662 O LEU A 43 3.214 -8.241 8.411 1.00 0.00 O ATOM 663 CB LEU A 43 1.628 -5.715 9.393 1.00 0.00 C ATOM 664 CG LEU A 43 0.665 -4.885 10.249 1.00 0.00 C ATOM 665 CD1 LEU A 43 1.419 -4.031 11.253 1.00 0.00 C ATOM 666 CD2 LEU A 43 -0.206 -4.008 9.361 1.00 0.00 C ATOM 0 H LEU A 43 4.121 -5.541 9.536 1.00 0.00 H new ATOM 0 HA LEU A 43 2.108 -6.874 11.136 1.00 0.00 H new ATOM 0 HB2 LEU A 43 2.282 -5.029 8.855 1.00 0.00 H new ATOM 0 HB3 LEU A 43 1.043 -6.250 8.645 1.00 0.00 H new ATOM 0 HG LEU A 43 0.028 -5.574 10.804 1.00 0.00 H new ATOM 0 HD11 LEU A 43 0.709 -3.454 11.845 1.00 0.00 H new ATOM 0 HD12 LEU A 43 2.003 -4.674 11.912 1.00 0.00 H new ATOM 0 HD13 LEU A 43 2.087 -3.351 10.724 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -0.886 -3.424 9.981 1.00 0.00 H new ATOM 0 HD22 LEU A 43 0.426 -3.335 8.782 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -0.783 -4.637 8.683 1.00 0.00 H new ATOM 678 N THR A 44 1.682 -9.006 9.885 1.00 0.00 N ATOM 679 CA THR A 44 1.533 -10.311 9.239 1.00 0.00 C ATOM 680 C THR A 44 0.672 -10.181 7.984 1.00 0.00 C ATOM 681 O THR A 44 0.035 -9.152 7.786 1.00 0.00 O ATOM 682 CB THR A 44 0.908 -11.366 10.186 1.00 0.00 C ATOM 683 OG1 THR A 44 -0.396 -10.953 10.609 1.00 0.00 O ATOM 684 CG2 THR A 44 1.794 -11.601 11.404 1.00 0.00 C ATOM 0 H THR A 44 1.120 -8.888 10.728 1.00 0.00 H new ATOM 0 HA THR A 44 2.533 -10.653 8.972 1.00 0.00 H new ATOM 0 HB THR A 44 0.823 -12.301 9.632 1.00 0.00 H new ATOM 0 HG1 THR A 44 -0.315 -10.205 11.237 1.00 0.00 H new ATOM 0 HG21 THR A 44 1.332 -12.346 12.052 1.00 0.00 H new ATOM 0 HG22 THR A 44 2.771 -11.959 11.080 1.00 0.00 H new ATOM 0 HG23 THR A 44 1.913 -10.667 11.953 1.00 0.00 H new ATOM 692 N ASP A 45 0.634 -11.233 7.165 1.00 0.00 N ATOM 693 CA ASP A 45 -0.048 -11.196 5.859 1.00 0.00 C ATOM 694 C ASP A 45 -1.553 -10.920 5.989 1.00 0.00 C ATOM 695 O ASP A 45 -2.132 -10.229 5.156 1.00 0.00 O ATOM 696 CB ASP A 45 0.176 -12.515 5.116 1.00 0.00 C ATOM 697 CG ASP A 45 -0.414 -12.519 3.710 1.00 0.00 C ATOM 698 OD1 ASP A 45 0.088 -11.772 2.842 1.00 0.00 O ATOM 699 OD2 ASP A 45 -1.369 -13.287 3.471 1.00 0.00 O ATOM 0 H ASP A 45 1.069 -12.130 7.380 1.00 0.00 H new ATOM 0 HA ASP A 45 0.385 -10.371 5.293 1.00 0.00 H new ATOM 0 HB2 ASP A 45 1.246 -12.713 5.055 1.00 0.00 H new ATOM 0 HB3 ASP A 45 -0.266 -13.328 5.691 1.00 0.00 H new ATOM 704 N GLU A 46 -2.160 -11.435 7.058 1.00 0.00 N ATOM 705 CA GLU A 46 -3.583 -11.232 7.314 1.00 0.00 C ATOM 706 C GLU A 46 -3.892 -9.819 7.815 1.00 0.00 C ATOM 707 O GLU A 46 -4.931 -9.262 7.469 1.00 0.00 O ATOM 708 CB GLU A 46 -4.094 -12.262 8.311 1.00 0.00 C ATOM 709 CG GLU A 46 -4.083 -13.679 7.762 1.00 0.00 C ATOM 710 CD GLU A 46 -4.764 -14.668 8.676 1.00 0.00 C ATOM 711 OE1 GLU A 46 -5.987 -14.538 8.882 1.00 0.00 O ATOM 712 OE2 GLU A 46 -4.083 -15.585 9.175 1.00 0.00 O ATOM 0 H GLU A 46 -1.684 -11.998 7.763 1.00 0.00 H new ATOM 0 HA GLU A 46 -4.098 -11.359 6.362 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -3.481 -12.223 9.211 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -5.110 -12.001 8.606 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -4.576 -13.691 6.790 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -3.052 -13.992 7.600 1.00 0.00 H new ATOM 719 N GLU A 47 -2.982 -9.246 8.611 1.00 0.00 N ATOM 720 CA GLU A 47 -3.115 -7.865 9.101 1.00 0.00 C ATOM 721 C GLU A 47 -2.955 -6.857 7.964 1.00 0.00 C ATOM 722 O GLU A 47 -3.662 -5.850 7.907 1.00 0.00 O ATOM 723 CB GLU A 47 -2.061 -7.568 10.161 1.00 0.00 C ATOM 724 CG GLU A 47 -2.245 -8.318 11.464 1.00 0.00 C ATOM 725 CD GLU A 47 -1.146 -7.994 12.441 1.00 0.00 C ATOM 726 OE1 GLU A 47 -0.092 -8.661 12.395 1.00 0.00 O ATOM 727 OE2 GLU A 47 -1.321 -7.063 13.245 1.00 0.00 O ATOM 0 H GLU A 47 -2.138 -9.720 8.933 1.00 0.00 H new ATOM 0 HA GLU A 47 -4.112 -7.771 9.530 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -1.079 -7.809 9.755 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -2.066 -6.498 10.369 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -3.210 -8.061 11.901 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -2.258 -9.391 11.270 1.00 0.00 H new ATOM 734 N VAL A 48 -2.008 -7.146 7.076 1.00 0.00 N ATOM 735 CA VAL A 48 -1.761 -6.347 5.881 1.00 0.00 C ATOM 736 C VAL A 48 -2.926 -6.445 4.894 1.00 0.00 C ATOM 737 O VAL A 48 -3.267 -5.460 4.257 1.00 0.00 O ATOM 738 CB VAL A 48 -0.436 -6.781 5.202 1.00 0.00 C ATOM 739 CG1 VAL A 48 -0.198 -6.057 3.896 1.00 0.00 C ATOM 740 CG2 VAL A 48 0.734 -6.523 6.117 1.00 0.00 C ATOM 0 H VAL A 48 -1.385 -7.949 7.167 1.00 0.00 H new ATOM 0 HA VAL A 48 -1.672 -5.305 6.189 1.00 0.00 H new ATOM 0 HB VAL A 48 -0.527 -7.847 4.994 1.00 0.00 H new ATOM 0 HG11 VAL A 48 0.742 -6.395 3.459 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -1.016 -6.270 3.208 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -0.148 -4.984 4.079 1.00 0.00 H new ATOM 0 HG21 VAL A 48 1.656 -6.833 5.625 1.00 0.00 H new ATOM 0 HG22 VAL A 48 0.787 -5.459 6.349 1.00 0.00 H new ATOM 0 HG23 VAL A 48 0.606 -7.090 7.039 1.00 0.00 H new ATOM 750 N ASP A 49 -3.560 -7.617 4.816 1.00 0.00 N ATOM 751 CA ASP A 49 -4.699 -7.838 3.920 1.00 0.00 C ATOM 752 C ASP A 49 -5.918 -7.004 4.349 1.00 0.00 C ATOM 753 O ASP A 49 -6.720 -6.601 3.509 1.00 0.00 O ATOM 754 CB ASP A 49 -5.048 -9.323 3.894 1.00 0.00 C ATOM 755 CG ASP A 49 -5.716 -9.743 2.601 1.00 0.00 C ATOM 756 OD1 ASP A 49 -4.996 -9.970 1.609 1.00 0.00 O ATOM 757 OD2 ASP A 49 -6.951 -9.882 2.578 1.00 0.00 O ATOM 0 H ASP A 49 -3.301 -8.435 5.368 1.00 0.00 H new ATOM 0 HA ASP A 49 -4.418 -7.516 2.917 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -4.139 -9.908 4.036 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -5.708 -9.552 4.731 1.00 0.00 H new ATOM 762 N GLU A 50 -6.016 -6.716 5.663 1.00 0.00 N ATOM 763 CA GLU A 50 -7.034 -5.803 6.211 1.00 0.00 C ATOM 764 C GLU A 50 -6.767 -4.358 5.772 1.00 0.00 C ATOM 765 O GLU A 50 -7.694 -3.606 5.475 1.00 0.00 O ATOM 766 CB GLU A 50 -7.033 -5.823 7.738 1.00 0.00 C ATOM 767 CG GLU A 50 -7.142 -7.198 8.373 1.00 0.00 C ATOM 768 CD GLU A 50 -8.562 -7.630 8.652 1.00 0.00 C ATOM 769 OE1 GLU A 50 -9.441 -7.393 7.809 1.00 0.00 O ATOM 770 OE2 GLU A 50 -8.809 -8.196 9.733 1.00 0.00 O ATOM 0 H GLU A 50 -5.394 -7.109 6.369 1.00 0.00 H new ATOM 0 HA GLU A 50 -7.996 -6.147 5.831 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -6.116 -5.351 8.090 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -7.862 -5.211 8.093 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -6.672 -7.930 7.716 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -6.581 -7.202 9.307 1.00 0.00 H new ATOM 777 N MET A 51 -5.483 -3.989 5.748 1.00 0.00 N ATOM 778 CA MET A 51 -5.048 -2.644 5.352 1.00 0.00 C ATOM 779 C MET A 51 -5.199 -2.448 3.842 1.00 0.00 C ATOM 780 O MET A 51 -5.427 -1.329 3.379 1.00 0.00 O ATOM 781 CB MET A 51 -3.587 -2.413 5.770 1.00 0.00 C ATOM 782 CG MET A 51 -3.348 -2.517 7.269 1.00 0.00 C ATOM 783 SD MET A 51 -4.221 -1.253 8.210 1.00 0.00 S ATOM 784 CE MET A 51 -3.336 0.224 7.716 1.00 0.00 C ATOM 0 H MET A 51 -4.716 -4.612 6.002 1.00 0.00 H new ATOM 0 HA MET A 51 -5.681 -1.917 5.860 1.00 0.00 H new ATOM 0 HB2 MET A 51 -2.955 -3.140 5.260 1.00 0.00 H new ATOM 0 HB3 MET A 51 -3.275 -1.426 5.430 1.00 0.00 H new ATOM 0 HG2 MET A 51 -3.663 -3.502 7.614 1.00 0.00 H new ATOM 0 HG3 MET A 51 -2.279 -2.437 7.467 1.00 0.00 H new ATOM 0 HE1 MET A 51 -3.575 1.037 8.401 1.00 0.00 H new ATOM 0 HE2 MET A 51 -2.263 0.031 7.741 1.00 0.00 H new ATOM 0 HE3 MET A 51 -3.630 0.503 6.704 1.00 0.00 H new ATOM 794 N ILE A 52 -5.073 -3.553 3.095 1.00 0.00 N ATOM 795 CA ILE A 52 -5.261 -3.573 1.647 1.00 0.00 C ATOM 796 C ILE A 52 -6.724 -3.317 1.288 1.00 0.00 C ATOM 797 O ILE A 52 -6.994 -2.429 0.507 1.00 0.00 O ATOM 798 CB ILE A 52 -4.764 -4.917 1.020 1.00 0.00 C ATOM 799 CG1 ILE A 52 -3.231 -5.030 1.115 1.00 0.00 C ATOM 800 CG2 ILE A 52 -5.214 -5.087 -0.434 1.00 0.00 C ATOM 801 CD1 ILE A 52 -2.459 -3.935 0.397 1.00 0.00 C ATOM 0 H ILE A 52 -4.835 -4.464 3.487 1.00 0.00 H new ATOM 0 HA ILE A 52 -4.656 -2.770 1.226 1.00 0.00 H new ATOM 0 HB ILE A 52 -5.221 -5.720 1.599 1.00 0.00 H new ATOM 0 HG12 ILE A 52 -2.946 -5.024 2.167 1.00 0.00 H new ATOM 0 HG13 ILE A 52 -2.927 -5.994 0.708 1.00 0.00 H new ATOM 0 HG21 ILE A 52 -4.842 -6.036 -0.821 1.00 0.00 H new ATOM 0 HG22 ILE A 52 -6.303 -5.077 -0.481 1.00 0.00 H new ATOM 0 HG23 ILE A 52 -4.817 -4.269 -1.036 1.00 0.00 H new ATOM 0 HD11 ILE A 52 -1.389 -4.102 0.522 1.00 0.00 H new ATOM 0 HD12 ILE A 52 -2.707 -3.951 -0.664 1.00 0.00 H new ATOM 0 HD13 ILE A 52 -2.726 -2.966 0.818 1.00 0.00 H new ATOM 813 N ARG A 53 -7.659 -4.056 1.908 1.00 0.00 N ATOM 814 CA ARG A 53 -9.096 -3.909 1.604 1.00 0.00 C ATOM 815 C ARG A 53 -9.677 -2.568 2.096 1.00 0.00 C ATOM 816 O ARG A 53 -10.712 -2.122 1.596 1.00 0.00 O ATOM 817 CB ARG A 53 -9.919 -5.100 2.144 1.00 0.00 C ATOM 818 CG ARG A 53 -9.718 -5.419 3.616 1.00 0.00 C ATOM 819 CD ARG A 53 -10.530 -6.633 4.035 1.00 0.00 C ATOM 820 NE ARG A 53 -9.792 -7.503 4.953 1.00 0.00 N ATOM 821 CZ ARG A 53 -9.439 -8.768 4.681 1.00 0.00 C ATOM 822 NH1 ARG A 53 -9.768 -9.335 3.524 1.00 0.00 N ATOM 823 NH2 ARG A 53 -8.764 -9.468 5.588 1.00 0.00 N ATOM 0 H ARG A 53 -7.450 -4.757 2.618 1.00 0.00 H new ATOM 0 HA ARG A 53 -9.176 -3.908 0.517 1.00 0.00 H new ATOM 0 HB2 ARG A 53 -10.976 -4.895 1.976 1.00 0.00 H new ATOM 0 HB3 ARG A 53 -9.669 -5.986 1.561 1.00 0.00 H new ATOM 0 HG2 ARG A 53 -8.661 -5.602 3.809 1.00 0.00 H new ATOM 0 HG3 ARG A 53 -10.008 -4.559 4.219 1.00 0.00 H new ATOM 0 HD2 ARG A 53 -11.453 -6.303 4.513 1.00 0.00 H new ATOM 0 HD3 ARG A 53 -10.815 -7.201 3.149 1.00 0.00 H new ATOM 0 HE ARG A 53 -9.528 -7.121 5.861 1.00 0.00 H new ATOM 0 HH11 ARG A 53 -10.296 -8.807 2.829 1.00 0.00 H new ATOM 0 HH12 ARG A 53 -9.492 -10.298 3.331 1.00 0.00 H new ATOM 0 HH21 ARG A 53 -8.519 -9.042 6.482 1.00 0.00 H new ATOM 0 HH22 ARG A 53 -8.491 -10.431 5.390 1.00 0.00 H new ATOM 837 N GLU A 54 -9.007 -1.940 3.072 1.00 0.00 N ATOM 838 CA GLU A 54 -9.394 -0.622 3.566 1.00 0.00 C ATOM 839 C GLU A 54 -8.939 0.477 2.583 1.00 0.00 C ATOM 840 O GLU A 54 -9.671 1.427 2.313 1.00 0.00 O ATOM 841 CB GLU A 54 -8.764 -0.394 4.950 1.00 0.00 C ATOM 842 CG GLU A 54 -9.670 0.301 5.964 1.00 0.00 C ATOM 843 CD GLU A 54 -9.970 1.751 5.639 1.00 0.00 C ATOM 844 OE1 GLU A 54 -9.126 2.616 5.926 1.00 0.00 O ATOM 845 OE2 GLU A 54 -11.060 2.028 5.107 1.00 0.00 O ATOM 0 H GLU A 54 -8.187 -2.333 3.535 1.00 0.00 H new ATOM 0 HA GLU A 54 -10.480 -0.575 3.650 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -8.460 -1.358 5.358 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -7.858 0.200 4.827 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -10.610 -0.247 6.030 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -9.202 0.250 6.947 1.00 0.00 H new ATOM 852 N ALA A 55 -7.735 0.314 2.029 1.00 0.00 N ATOM 853 CA ALA A 55 -7.152 1.308 1.124 1.00 0.00 C ATOM 854 C ALA A 55 -7.670 1.163 -0.308 1.00 0.00 C ATOM 855 O ALA A 55 -7.754 2.143 -1.043 1.00 0.00 O ATOM 856 CB ALA A 55 -5.639 1.193 1.135 1.00 0.00 C ATOM 0 H ALA A 55 -7.143 -0.500 2.192 1.00 0.00 H new ATOM 0 HA ALA A 55 -7.454 2.291 1.485 1.00 0.00 H new ATOM 0 HB1 ALA A 55 -5.213 1.935 0.460 1.00 0.00 H new ATOM 0 HB2 ALA A 55 -5.268 1.366 2.145 1.00 0.00 H new ATOM 0 HB3 ALA A 55 -5.348 0.195 0.808 1.00 0.00 H new ATOM 862 N ASP A 56 -8.032 -0.057 -0.683 1.00 0.00 N ATOM 863 CA ASP A 56 -8.393 -0.377 -2.057 1.00 0.00 C ATOM 864 C ASP A 56 -9.820 0.041 -2.371 1.00 0.00 C ATOM 865 O ASP A 56 -10.769 -0.374 -1.707 1.00 0.00 O ATOM 866 CB ASP A 56 -8.224 -1.868 -2.317 1.00 0.00 C ATOM 867 CG ASP A 56 -7.748 -2.125 -3.719 1.00 0.00 C ATOM 868 OD1 ASP A 56 -6.603 -1.817 -4.009 1.00 0.00 O ATOM 869 OD2 ASP A 56 -8.522 -2.583 -4.562 1.00 0.00 O ATOM 0 H ASP A 56 -8.083 -0.851 -0.044 1.00 0.00 H new ATOM 0 HA ASP A 56 -7.723 0.182 -2.711 1.00 0.00 H new ATOM 0 HB2 ASP A 56 -7.511 -2.285 -1.606 1.00 0.00 H new ATOM 0 HB3 ASP A 56 -9.173 -2.378 -2.153 1.00 0.00 H new ATOM 874 N ILE A 57 -9.939 0.888 -3.376 1.00 0.00 N ATOM 875 CA ILE A 57 -11.220 1.413 -3.833 1.00 0.00 C ATOM 876 C ILE A 57 -11.940 0.390 -4.722 1.00 0.00 C ATOM 877 O ILE A 57 -13.119 0.097 -4.513 1.00 0.00 O ATOM 878 CB ILE A 57 -11.009 2.749 -4.615 1.00 0.00 C ATOM 879 CG1 ILE A 57 -10.330 3.800 -3.717 1.00 0.00 C ATOM 880 CG2 ILE A 57 -12.332 3.295 -5.161 1.00 0.00 C ATOM 881 CD1 ILE A 57 -9.882 5.048 -4.456 1.00 0.00 C ATOM 0 H ILE A 57 -9.141 1.237 -3.907 1.00 0.00 H new ATOM 0 HA ILE A 57 -11.841 1.609 -2.959 1.00 0.00 H new ATOM 0 HB ILE A 57 -10.358 2.535 -5.463 1.00 0.00 H new ATOM 0 HG12 ILE A 57 -11.022 4.088 -2.925 1.00 0.00 H new ATOM 0 HG13 ILE A 57 -9.465 3.346 -3.234 1.00 0.00 H new ATOM 0 HG21 ILE A 57 -12.147 4.225 -5.699 1.00 0.00 H new ATOM 0 HG22 ILE A 57 -12.775 2.565 -5.839 1.00 0.00 H new ATOM 0 HG23 ILE A 57 -13.016 3.484 -4.334 1.00 0.00 H new ATOM 0 HD11 ILE A 57 -9.414 5.738 -3.754 1.00 0.00 H new ATOM 0 HD12 ILE A 57 -9.164 4.775 -5.230 1.00 0.00 H new ATOM 0 HD13 ILE A 57 -10.746 5.528 -4.916 1.00 0.00 H new ATOM 893 N ASP A 58 -11.207 -0.171 -5.683 1.00 0.00 N ATOM 894 CA ASP A 58 -11.817 -0.947 -6.763 1.00 0.00 C ATOM 895 C ASP A 58 -11.954 -2.451 -6.437 1.00 0.00 C ATOM 896 O ASP A 58 -12.659 -3.167 -7.154 1.00 0.00 O ATOM 897 CB ASP A 58 -10.997 -0.752 -8.065 1.00 0.00 C ATOM 898 CG ASP A 58 -9.512 -1.036 -7.907 1.00 0.00 C ATOM 899 OD1 ASP A 58 -9.165 -2.062 -7.346 1.00 0.00 O ATOM 900 OD2 ASP A 58 -8.671 -0.232 -8.324 1.00 0.00 O ATOM 0 H ASP A 58 -10.191 -0.103 -5.736 1.00 0.00 H new ATOM 0 HA ASP A 58 -12.832 -0.571 -6.893 1.00 0.00 H new ATOM 0 HB2 ASP A 58 -11.401 -1.405 -8.838 1.00 0.00 H new ATOM 0 HB3 ASP A 58 -11.126 0.273 -8.414 1.00 0.00 H new ATOM 905 N GLY A 59 -11.308 -2.906 -5.362 1.00 0.00 N ATOM 906 CA GLY A 59 -11.345 -4.315 -4.970 1.00 0.00 C ATOM 907 C GLY A 59 -10.570 -5.257 -5.900 1.00 0.00 C ATOM 908 O GLY A 59 -11.136 -6.223 -6.415 1.00 0.00 O ATOM 0 H GLY A 59 -10.750 -2.315 -4.745 1.00 0.00 H new ATOM 0 HA2 GLY A 59 -10.942 -4.409 -3.962 1.00 0.00 H new ATOM 0 HA3 GLY A 59 -12.385 -4.640 -4.929 1.00 0.00 H new ATOM 912 N ASP A 60 -9.283 -4.970 -6.128 1.00 0.00 N ATOM 913 CA ASP A 60 -8.402 -5.876 -6.898 1.00 0.00 C ATOM 914 C ASP A 60 -7.328 -6.515 -6.002 1.00 0.00 C ATOM 915 O ASP A 60 -6.680 -7.491 -6.392 1.00 0.00 O ATOM 916 CB ASP A 60 -7.727 -5.157 -8.107 1.00 0.00 C ATOM 917 CG ASP A 60 -6.944 -3.887 -7.748 1.00 0.00 C ATOM 918 OD1 ASP A 60 -6.659 -3.657 -6.587 1.00 0.00 O ATOM 919 OD2 ASP A 60 -6.667 -3.062 -8.624 1.00 0.00 O ATOM 0 H ASP A 60 -8.824 -4.123 -5.795 1.00 0.00 H new ATOM 0 HA ASP A 60 -9.044 -6.664 -7.291 1.00 0.00 H new ATOM 0 HB2 ASP A 60 -7.050 -5.858 -8.596 1.00 0.00 H new ATOM 0 HB3 ASP A 60 -8.497 -4.898 -8.833 1.00 0.00 H new ATOM 924 N GLY A 61 -7.145 -5.944 -4.808 1.00 0.00 N ATOM 925 CA GLY A 61 -6.145 -6.430 -3.873 1.00 0.00 C ATOM 926 C GLY A 61 -4.779 -5.766 -4.039 1.00 0.00 C ATOM 927 O GLY A 61 -3.800 -6.192 -3.417 1.00 0.00 O ATOM 0 H GLY A 61 -7.681 -5.144 -4.472 1.00 0.00 H new ATOM 0 HA2 GLY A 61 -6.499 -6.264 -2.856 1.00 0.00 H new ATOM 0 HA3 GLY A 61 -6.034 -7.507 -4.000 1.00 0.00 H new ATOM 931 N GLN A 62 -4.697 -4.751 -4.905 1.00 0.00 N ATOM 932 CA GLN A 62 -3.462 -3.987 -5.098 1.00 0.00 C ATOM 933 C GLN A 62 -3.801 -2.500 -5.110 1.00 0.00 C ATOM 934 O GLN A 62 -4.627 -2.035 -5.904 1.00 0.00 O ATOM 935 CB GLN A 62 -2.805 -4.312 -6.443 1.00 0.00 C ATOM 936 CG GLN A 62 -3.028 -5.719 -6.966 1.00 0.00 C ATOM 937 CD GLN A 62 -2.822 -5.809 -8.458 1.00 0.00 C ATOM 938 OE1 GLN A 62 -1.735 -6.102 -8.931 1.00 0.00 O ATOM 939 NE2 GLN A 62 -3.871 -5.520 -9.212 1.00 0.00 N ATOM 0 H GLN A 62 -5.475 -4.439 -5.486 1.00 0.00 H new ATOM 0 HA GLN A 62 -2.779 -4.246 -4.289 1.00 0.00 H new ATOM 0 HB2 GLN A 62 -3.175 -3.606 -7.186 1.00 0.00 H new ATOM 0 HB3 GLN A 62 -1.732 -4.145 -6.351 1.00 0.00 H new ATOM 0 HG2 GLN A 62 -2.345 -6.404 -6.464 1.00 0.00 H new ATOM 0 HG3 GLN A 62 -4.040 -6.041 -6.720 1.00 0.00 H new ATOM 0 HE21 GLN A 62 -4.762 -5.280 -8.776 1.00 0.00 H new ATOM 0 HE22 GLN A 62 -3.789 -5.537 -10.229 1.00 0.00 H new ATOM 948 N VAL A 63 -3.069 -1.747 -4.335 1.00 0.00 N ATOM 949 CA VAL A 63 -3.402 -0.368 -4.061 1.00 0.00 C ATOM 950 C VAL A 63 -2.599 0.559 -4.973 1.00 0.00 C ATOM 951 O VAL A 63 -1.384 0.691 -4.823 1.00 0.00 O ATOM 952 CB VAL A 63 -3.134 -0.056 -2.558 1.00 0.00 C ATOM 953 CG1 VAL A 63 -3.497 1.367 -2.203 1.00 0.00 C ATOM 954 CG2 VAL A 63 -3.903 -1.013 -1.653 1.00 0.00 C ATOM 0 H VAL A 63 -2.220 -2.071 -3.872 1.00 0.00 H new ATOM 0 HA VAL A 63 -4.460 -0.200 -4.264 1.00 0.00 H new ATOM 0 HB VAL A 63 -2.064 -0.189 -2.399 1.00 0.00 H new ATOM 0 HG11 VAL A 63 -3.294 1.541 -1.146 1.00 0.00 H new ATOM 0 HG12 VAL A 63 -2.903 2.055 -2.805 1.00 0.00 H new ATOM 0 HG13 VAL A 63 -4.556 1.533 -2.402 1.00 0.00 H new ATOM 0 HG21 VAL A 63 -3.697 -0.772 -0.610 1.00 0.00 H new ATOM 0 HG22 VAL A 63 -4.972 -0.915 -1.844 1.00 0.00 H new ATOM 0 HG23 VAL A 63 -3.591 -2.037 -1.857 1.00 0.00 H new ATOM 964 N ASN A 64 -3.287 1.201 -5.924 1.00 0.00 N ATOM 965 CA ASN A 64 -2.631 2.124 -6.848 1.00 0.00 C ATOM 966 C ASN A 64 -2.382 3.484 -6.174 1.00 0.00 C ATOM 967 O ASN A 64 -2.572 3.624 -4.963 1.00 0.00 O ATOM 968 CB ASN A 64 -3.416 2.255 -8.199 1.00 0.00 C ATOM 969 CG ASN A 64 -4.773 2.963 -8.147 1.00 0.00 C ATOM 970 OD1 ASN A 64 -5.006 3.829 -7.340 1.00 0.00 O ATOM 971 ND2 ASN A 64 -5.684 2.614 -9.041 1.00 0.00 N ATOM 0 H ASN A 64 -4.291 1.097 -6.071 1.00 0.00 H new ATOM 0 HA ASN A 64 -1.657 1.708 -7.106 1.00 0.00 H new ATOM 0 HB2 ASN A 64 -2.783 2.787 -8.909 1.00 0.00 H new ATOM 0 HB3 ASN A 64 -3.571 1.253 -8.599 1.00 0.00 H new ATOM 0 HD21 ASN A 64 -6.592 3.078 -9.052 1.00 0.00 H new ATOM 0 HD22 ASN A 64 -5.478 1.881 -9.719 1.00 0.00 H new ATOM 978 N TYR A 65 -1.964 4.478 -6.965 1.00 0.00 N ATOM 979 CA TYR A 65 -1.668 5.814 -6.452 1.00 0.00 C ATOM 980 C TYR A 65 -2.891 6.478 -5.802 1.00 0.00 C ATOM 981 O TYR A 65 -2.808 6.884 -4.649 1.00 0.00 O ATOM 982 CB TYR A 65 -1.095 6.696 -7.571 1.00 0.00 C ATOM 983 CG TYR A 65 -0.898 8.141 -7.171 1.00 0.00 C ATOM 984 CD1 TYR A 65 0.040 8.494 -6.208 1.00 0.00 C ATOM 985 CD2 TYR A 65 -1.673 9.151 -7.735 1.00 0.00 C ATOM 986 CE1 TYR A 65 0.190 9.804 -5.812 1.00 0.00 C ATOM 987 CE2 TYR A 65 -1.519 10.466 -7.350 1.00 0.00 C ATOM 988 CZ TYR A 65 -0.590 10.787 -6.386 1.00 0.00 C ATOM 989 OH TYR A 65 -0.448 12.095 -5.984 1.00 0.00 O ATOM 0 H TYR A 65 -1.823 4.378 -7.970 1.00 0.00 H new ATOM 0 HA TYR A 65 -0.920 5.703 -5.667 1.00 0.00 H new ATOM 0 HB2 TYR A 65 -0.138 6.284 -7.891 1.00 0.00 H new ATOM 0 HB3 TYR A 65 -1.763 6.655 -8.431 1.00 0.00 H new ATOM 0 HD1 TYR A 65 0.660 7.729 -5.764 1.00 0.00 H new ATOM 0 HD2 TYR A 65 -2.407 8.900 -8.487 1.00 0.00 H new ATOM 0 HE1 TYR A 65 0.916 10.061 -5.055 1.00 0.00 H new ATOM 0 HE2 TYR A 65 -2.123 11.239 -7.802 1.00 0.00 H new ATOM 0 HH TYR A 65 -1.070 12.661 -6.487 1.00 0.00 H new ATOM 999 N GLU A 66 -4.021 6.547 -6.517 1.00 0.00 N ATOM 1000 CA GLU A 66 -5.205 7.245 -6.005 1.00 0.00 C ATOM 1001 C GLU A 66 -5.870 6.485 -4.847 1.00 0.00 C ATOM 1002 O GLU A 66 -6.414 7.113 -3.943 1.00 0.00 O ATOM 1003 CB GLU A 66 -6.222 7.549 -7.119 1.00 0.00 C ATOM 1004 CG GLU A 66 -6.633 6.370 -7.975 1.00 0.00 C ATOM 1005 CD GLU A 66 -7.750 6.709 -8.929 1.00 0.00 C ATOM 1006 OE1 GLU A 66 -8.928 6.617 -8.528 1.00 0.00 O ATOM 1007 OE2 GLU A 66 -7.456 7.052 -10.092 1.00 0.00 O ATOM 0 H GLU A 66 -4.139 6.133 -7.442 1.00 0.00 H new ATOM 0 HA GLU A 66 -4.852 8.198 -5.611 1.00 0.00 H new ATOM 0 HB2 GLU A 66 -7.117 7.972 -6.663 1.00 0.00 H new ATOM 0 HB3 GLU A 66 -5.802 8.317 -7.769 1.00 0.00 H new ATOM 0 HG2 GLU A 66 -5.771 6.018 -8.541 1.00 0.00 H new ATOM 0 HG3 GLU A 66 -6.947 5.549 -7.330 1.00 0.00 H new ATOM 1014 N GLU A 67 -5.775 5.147 -4.859 1.00 0.00 N ATOM 1015 CA GLU A 67 -6.288 4.297 -3.779 1.00 0.00 C ATOM 1016 C GLU A 67 -5.497 4.518 -2.484 1.00 0.00 C ATOM 1017 O GLU A 67 -6.062 4.544 -1.385 1.00 0.00 O ATOM 1018 CB GLU A 67 -6.221 2.821 -4.203 1.00 0.00 C ATOM 1019 CG GLU A 67 -7.115 2.494 -5.385 1.00 0.00 C ATOM 1020 CD GLU A 67 -7.101 1.032 -5.770 1.00 0.00 C ATOM 1021 OE1 GLU A 67 -6.107 0.537 -6.343 1.00 0.00 O ATOM 1022 OE2 GLU A 67 -8.101 0.351 -5.516 1.00 0.00 O ATOM 0 H GLU A 67 -5.339 4.625 -5.620 1.00 0.00 H new ATOM 0 HA GLU A 67 -7.326 4.567 -3.588 1.00 0.00 H new ATOM 0 HB2 GLU A 67 -5.191 2.569 -4.455 1.00 0.00 H new ATOM 0 HB3 GLU A 67 -6.505 2.194 -3.358 1.00 0.00 H new ATOM 0 HG2 GLU A 67 -8.137 2.789 -5.149 1.00 0.00 H new ATOM 0 HG3 GLU A 67 -6.802 3.090 -6.242 1.00 0.00 H new ATOM 1029 N PHE A 68 -4.189 4.735 -2.643 1.00 0.00 N ATOM 1030 CA PHE A 68 -3.291 4.988 -1.525 1.00 0.00 C ATOM 1031 C PHE A 68 -3.530 6.380 -0.945 1.00 0.00 C ATOM 1032 O PHE A 68 -3.552 6.536 0.269 1.00 0.00 O ATOM 1033 CB PHE A 68 -1.837 4.827 -1.987 1.00 0.00 C ATOM 1034 CG PHE A 68 -0.817 4.852 -0.881 1.00 0.00 C ATOM 1035 CD1 PHE A 68 -0.782 3.847 0.070 1.00 0.00 C ATOM 1036 CD2 PHE A 68 0.108 5.876 -0.801 1.00 0.00 C ATOM 1037 CE1 PHE A 68 0.157 3.868 1.082 1.00 0.00 C ATOM 1038 CE2 PHE A 68 1.047 5.902 0.208 1.00 0.00 C ATOM 1039 CZ PHE A 68 1.071 4.899 1.149 1.00 0.00 C ATOM 0 H PHE A 68 -3.727 4.739 -3.553 1.00 0.00 H new ATOM 0 HA PHE A 68 -3.491 4.263 -0.736 1.00 0.00 H new ATOM 0 HB2 PHE A 68 -1.744 3.884 -2.526 1.00 0.00 H new ATOM 0 HB3 PHE A 68 -1.605 5.623 -2.694 1.00 0.00 H new ATOM 0 HD1 PHE A 68 -1.496 3.038 0.020 1.00 0.00 H new ATOM 0 HD2 PHE A 68 0.095 6.665 -1.538 1.00 0.00 H new ATOM 0 HE1 PHE A 68 0.176 3.079 1.819 1.00 0.00 H new ATOM 0 HE2 PHE A 68 1.763 6.709 0.260 1.00 0.00 H new ATOM 0 HZ PHE A 68 1.806 4.919 1.940 1.00 0.00 H new ATOM 1049 N VAL A 69 -3.770 7.368 -1.827 1.00 0.00 N ATOM 1050 CA VAL A 69 -3.996 8.764 -1.414 1.00 0.00 C ATOM 1051 C VAL A 69 -5.269 8.890 -0.573 1.00 0.00 C ATOM 1052 O VAL A 69 -5.250 9.563 0.451 1.00 0.00 O ATOM 1053 CB VAL A 69 -4.046 9.741 -2.639 1.00 0.00 C ATOM 1054 CG1 VAL A 69 -4.442 11.164 -2.239 1.00 0.00 C ATOM 1055 CG2 VAL A 69 -2.697 9.787 -3.331 1.00 0.00 C ATOM 0 H VAL A 69 -3.812 7.223 -2.836 1.00 0.00 H new ATOM 0 HA VAL A 69 -3.144 9.054 -0.799 1.00 0.00 H new ATOM 0 HB VAL A 69 -4.809 9.353 -3.314 1.00 0.00 H new ATOM 0 HG11 VAL A 69 -4.461 11.799 -3.125 1.00 0.00 H new ATOM 0 HG12 VAL A 69 -5.431 11.151 -1.780 1.00 0.00 H new ATOM 0 HG13 VAL A 69 -3.717 11.557 -1.527 1.00 0.00 H new ATOM 0 HG21 VAL A 69 -2.746 10.469 -4.180 1.00 0.00 H new ATOM 0 HG22 VAL A 69 -1.940 10.136 -2.629 1.00 0.00 H new ATOM 0 HG23 VAL A 69 -2.434 8.789 -3.682 1.00 0.00 H new ATOM 1065 N GLN A 70 -6.335 8.182 -0.974 1.00 0.00 N ATOM 1066 CA GLN A 70 -7.625 8.227 -0.267 1.00 0.00 C ATOM 1067 C GLN A 70 -7.522 7.706 1.168 1.00 0.00 C ATOM 1068 O GLN A 70 -8.115 8.277 2.072 1.00 0.00 O ATOM 1069 CB GLN A 70 -8.688 7.422 -1.018 1.00 0.00 C ATOM 1070 CG GLN A 70 -9.041 7.969 -2.393 1.00 0.00 C ATOM 1071 CD GLN A 70 -9.592 9.383 -2.379 1.00 0.00 C ATOM 1072 OE1 GLN A 70 -10.245 9.813 -1.426 1.00 0.00 O ATOM 1073 NE2 GLN A 70 -9.334 10.117 -3.447 1.00 0.00 N ATOM 0 H GLN A 70 -6.329 7.568 -1.789 1.00 0.00 H new ATOM 0 HA GLN A 70 -7.917 9.277 -0.228 1.00 0.00 H new ATOM 0 HB2 GLN A 70 -8.337 6.396 -1.128 1.00 0.00 H new ATOM 0 HB3 GLN A 70 -9.593 7.386 -0.412 1.00 0.00 H new ATOM 0 HG2 GLN A 70 -8.150 7.945 -3.021 1.00 0.00 H new ATOM 0 HG3 GLN A 70 -9.775 7.310 -2.856 1.00 0.00 H new ATOM 0 HE21 GLN A 70 -8.790 9.725 -4.216 1.00 0.00 H new ATOM 0 HE22 GLN A 70 -9.679 11.075 -3.503 1.00 0.00 H new ATOM 1082 N HIS A 71 -6.734 6.654 1.367 1.00 0.00 N ATOM 1083 CA HIS A 71 -6.521 6.075 2.694 1.00 0.00 C ATOM 1084 C HIS A 71 -5.584 6.959 3.546 1.00 0.00 C ATOM 1085 O HIS A 71 -5.748 7.058 4.759 1.00 0.00 O ATOM 1086 CB HIS A 71 -5.967 4.645 2.524 1.00 0.00 C ATOM 1087 CG HIS A 71 -5.615 3.921 3.800 1.00 0.00 C ATOM 1088 ND1 HIS A 71 -6.548 3.358 4.647 1.00 0.00 N ATOM 1089 CD2 HIS A 71 -4.409 3.693 4.374 1.00 0.00 C ATOM 1090 CE1 HIS A 71 -5.927 2.820 5.681 1.00 0.00 C ATOM 1091 NE2 HIS A 71 -4.629 3.011 5.544 1.00 0.00 N ATOM 0 H HIS A 71 -6.227 6.180 0.620 1.00 0.00 H new ATOM 0 HA HIS A 71 -7.468 6.027 3.231 1.00 0.00 H new ATOM 0 HB2 HIS A 71 -6.705 4.052 1.984 1.00 0.00 H new ATOM 0 HB3 HIS A 71 -5.076 4.693 1.898 1.00 0.00 H new ATOM 0 HD1 HIS A 71 -7.557 3.358 4.498 1.00 0.00 H new ATOM 0 HD2 HIS A 71 -3.449 3.994 3.982 1.00 0.00 H new ATOM 0 HE1 HIS A 71 -6.404 2.308 6.504 1.00 0.00 H new ATOM 1100 N MET A 72 -4.623 7.610 2.895 1.00 0.00 N ATOM 1101 CA MET A 72 -3.588 8.380 3.594 1.00 0.00 C ATOM 1102 C MET A 72 -4.039 9.803 3.938 1.00 0.00 C ATOM 1103 O MET A 72 -3.384 10.488 4.719 1.00 0.00 O ATOM 1104 CB MET A 72 -2.320 8.420 2.745 1.00 0.00 C ATOM 1105 CG MET A 72 -1.590 7.090 2.677 1.00 0.00 C ATOM 1106 SD MET A 72 -0.667 6.695 4.173 1.00 0.00 S ATOM 1107 CE MET A 72 0.760 7.760 3.967 1.00 0.00 C ATOM 0 H MET A 72 -4.536 7.622 1.879 1.00 0.00 H new ATOM 0 HA MET A 72 -3.390 7.876 4.540 1.00 0.00 H new ATOM 0 HB2 MET A 72 -2.580 8.734 1.734 1.00 0.00 H new ATOM 0 HB3 MET A 72 -1.646 9.175 3.150 1.00 0.00 H new ATOM 0 HG2 MET A 72 -2.314 6.297 2.487 1.00 0.00 H new ATOM 0 HG3 MET A 72 -0.904 7.105 1.830 1.00 0.00 H new ATOM 0 HE1 MET A 72 1.513 7.508 4.714 1.00 0.00 H new ATOM 0 HE2 MET A 72 1.178 7.620 2.970 1.00 0.00 H new ATOM 0 HE3 MET A 72 0.459 8.800 4.091 1.00 0.00 H new ATOM 1117 N THR A 73 -5.147 10.247 3.353 1.00 0.00 N ATOM 1118 CA THR A 73 -5.696 11.562 3.669 1.00 0.00 C ATOM 1119 C THR A 73 -6.981 11.446 4.494 1.00 0.00 C ATOM 1120 O THR A 73 -7.254 12.289 5.345 1.00 0.00 O ATOM 1121 CB THR A 73 -5.971 12.398 2.401 1.00 0.00 C ATOM 1122 OG1 THR A 73 -6.786 11.662 1.482 1.00 0.00 O ATOM 1123 CG2 THR A 73 -4.671 12.811 1.720 1.00 0.00 C ATOM 0 H THR A 73 -5.680 9.720 2.662 1.00 0.00 H new ATOM 0 HA THR A 73 -4.938 12.076 4.259 1.00 0.00 H new ATOM 0 HB THR A 73 -6.501 13.300 2.708 1.00 0.00 H new ATOM 0 HG1 THR A 73 -6.262 10.930 1.094 1.00 0.00 H new ATOM 0 HG21 THR A 73 -4.897 13.398 0.830 1.00 0.00 H new ATOM 0 HG22 THR A 73 -4.074 13.410 2.408 1.00 0.00 H new ATOM 0 HG23 THR A 73 -4.111 11.921 1.434 1.00 0.00 H new