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 Single : A 8 SER OG : rot 130:sc= 0.476 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 ASN : amide:sc= -0.157 K(o=-0.16,f=-2.7!) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 180:sc= 0.00494 USER MOD Single : A 34 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 36 MET CE :methyl -120:sc= -0.483 (180deg=-2.52!) USER MOD Single : A 37 THR OG1 : rot 88:sc= 0.733 USER MOD Single : A 38 ASN : amide:sc= 0 X(o=0,f=-0.47) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 THR OG1 : rot 180:sc= 0.0512 USER MOD Single : A 51 MET CE :methyl -160:sc= -0.0638 (180deg=-0.455) USER MOD Single : A 62 GLN : amide:sc= -0.0293 K(o=-0.029,f=-0.8) USER MOD Single : A 64 ASN : amide:sc= -0.0927 K(o=-0.093,f=-0.89) USER MOD Single : A 65 TYR OH : rot 180:sc= 0.766 USER MOD Single : A 70 GLN :FLIP amide:sc= -0.12 F(o=-0.63,f=-0.12) USER MOD Single : A 71 HIS :FLIP no HD1:sc= -0.587 F(o=-1.4,f=-0.59) USER MOD Single : A 72 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 73 THR OG1 : rot -75:sc= 0.591 USER MOD ----------------------------------------------------------------- ATOM 110 N SER A 8 0.390 17.422 1.861 1.00 0.00 N ATOM 111 CA SER A 8 -0.431 17.247 0.681 1.00 0.00 C ATOM 112 C SER A 8 -0.081 15.951 -0.065 1.00 0.00 C ATOM 113 O SER A 8 0.708 15.128 0.411 1.00 0.00 O ATOM 114 CB SER A 8 -0.256 18.456 -0.238 1.00 0.00 C ATOM 115 OG SER A 8 1.119 18.723 -0.492 1.00 0.00 O ATOM 0 HA SER A 8 -1.473 17.169 0.993 1.00 0.00 H new ATOM 0 HB2 SER A 8 -0.773 18.276 -1.181 1.00 0.00 H new ATOM 0 HB3 SER A 8 -0.720 19.331 0.218 1.00 0.00 H new ATOM 0 HG SER A 8 1.260 18.824 -1.457 1.00 0.00 H new ATOM 121 N GLU A 9 -0.642 15.814 -1.270 1.00 0.00 N ATOM 122 CA GLU A 9 -0.587 14.582 -2.054 1.00 0.00 C ATOM 123 C GLU A 9 0.806 14.298 -2.616 1.00 0.00 C ATOM 124 O GLU A 9 1.070 13.189 -3.045 1.00 0.00 O ATOM 125 CB GLU A 9 -1.584 14.641 -3.223 1.00 0.00 C ATOM 126 CG GLU A 9 -3.067 14.651 -2.825 1.00 0.00 C ATOM 127 CD GLU A 9 -3.545 15.945 -2.194 1.00 0.00 C ATOM 128 OE1 GLU A 9 -3.507 16.988 -2.870 1.00 0.00 O ATOM 129 OE2 GLU A 9 -3.938 15.926 -1.015 1.00 0.00 O ATOM 0 H GLU A 9 -1.153 16.566 -1.732 1.00 0.00 H new ATOM 0 HA GLU A 9 -0.848 13.776 -1.369 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -1.377 15.536 -3.810 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -1.406 13.785 -3.874 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -3.669 14.451 -3.712 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -3.247 13.834 -2.127 1.00 0.00 H new ATOM 136 N GLU A 10 1.685 15.298 -2.588 1.00 0.00 N ATOM 137 CA GLU A 10 3.035 15.174 -3.135 1.00 0.00 C ATOM 138 C GLU A 10 3.964 14.431 -2.166 1.00 0.00 C ATOM 139 O GLU A 10 4.918 13.785 -2.601 1.00 0.00 O ATOM 140 CB GLU A 10 3.623 16.556 -3.471 1.00 0.00 C ATOM 141 CG GLU A 10 2.876 17.331 -4.563 1.00 0.00 C ATOM 142 CD GLU A 10 1.598 18.009 -4.078 1.00 0.00 C ATOM 143 OE1 GLU A 10 1.695 19.059 -3.418 1.00 0.00 O ATOM 144 OE2 GLU A 10 0.501 17.485 -4.342 1.00 0.00 O ATOM 0 H GLU A 10 1.483 16.214 -2.187 1.00 0.00 H new ATOM 0 HA GLU A 10 2.960 14.592 -4.054 1.00 0.00 H new ATOM 0 HB2 GLU A 10 3.636 17.159 -2.563 1.00 0.00 H new ATOM 0 HB3 GLU A 10 4.659 16.427 -3.783 1.00 0.00 H new ATOM 0 HG2 GLU A 10 3.542 18.088 -4.977 1.00 0.00 H new ATOM 0 HG3 GLU A 10 2.627 16.647 -5.374 1.00 0.00 H new ATOM 151 N GLU A 11 3.668 14.507 -0.870 1.00 0.00 N ATOM 152 CA GLU A 11 4.375 13.712 0.131 1.00 0.00 C ATOM 153 C GLU A 11 3.748 12.319 0.192 1.00 0.00 C ATOM 154 O GLU A 11 4.411 11.348 0.518 1.00 0.00 O ATOM 155 CB GLU A 11 4.334 14.427 1.495 1.00 0.00 C ATOM 156 CG GLU A 11 5.259 13.876 2.590 1.00 0.00 C ATOM 157 CD GLU A 11 4.664 12.744 3.410 1.00 0.00 C ATOM 158 OE1 GLU A 11 3.663 12.972 4.117 1.00 0.00 O ATOM 159 OE2 GLU A 11 5.209 11.620 3.365 1.00 0.00 O ATOM 0 H GLU A 11 2.942 15.113 -0.488 1.00 0.00 H new ATOM 0 HA GLU A 11 5.424 13.601 -0.143 1.00 0.00 H new ATOM 0 HB2 GLU A 11 4.582 15.477 1.337 1.00 0.00 H new ATOM 0 HB3 GLU A 11 3.310 14.394 1.866 1.00 0.00 H new ATOM 0 HG2 GLU A 11 6.181 13.525 2.126 1.00 0.00 H new ATOM 0 HG3 GLU A 11 5.530 14.690 3.262 1.00 0.00 H new ATOM 166 N ILE A 12 2.468 12.225 -0.181 1.00 0.00 N ATOM 167 CA ILE A 12 1.783 10.936 -0.321 1.00 0.00 C ATOM 168 C ILE A 12 2.368 10.163 -1.522 1.00 0.00 C ATOM 169 O ILE A 12 2.430 8.938 -1.511 1.00 0.00 O ATOM 170 CB ILE A 12 0.242 11.124 -0.489 1.00 0.00 C ATOM 171 CG1 ILE A 12 -0.350 11.988 0.649 1.00 0.00 C ATOM 172 CG2 ILE A 12 -0.469 9.777 -0.552 1.00 0.00 C ATOM 173 CD1 ILE A 12 -0.222 11.387 2.033 1.00 0.00 C ATOM 0 H ILE A 12 1.882 13.032 -0.393 1.00 0.00 H new ATOM 0 HA ILE A 12 1.945 10.361 0.591 1.00 0.00 H new ATOM 0 HB ILE A 12 0.080 11.647 -1.431 1.00 0.00 H new ATOM 0 HG12 ILE A 12 0.143 12.960 0.643 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -1.405 12.165 0.441 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -1.541 9.936 -0.669 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -0.092 9.206 -1.401 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -0.283 9.224 0.369 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -0.664 12.062 2.765 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -0.741 10.429 2.063 1.00 0.00 H new ATOM 0 HD13 ILE A 12 0.832 11.236 2.268 1.00 0.00 H new ATOM 185 N ARG A 13 2.831 10.912 -2.538 1.00 0.00 N ATOM 186 CA ARG A 13 3.578 10.353 -3.677 1.00 0.00 C ATOM 187 C ARG A 13 4.928 9.794 -3.231 1.00 0.00 C ATOM 188 O ARG A 13 5.336 8.744 -3.707 1.00 0.00 O ATOM 189 CB ARG A 13 3.804 11.415 -4.764 1.00 0.00 C ATOM 190 CG ARG A 13 2.532 11.831 -5.464 1.00 0.00 C ATOM 191 CD ARG A 13 2.694 13.085 -6.309 1.00 0.00 C ATOM 192 NE ARG A 13 1.392 13.573 -6.766 1.00 0.00 N ATOM 193 CZ ARG A 13 1.143 14.779 -7.284 1.00 0.00 C ATOM 194 NH1 ARG A 13 2.123 15.643 -7.493 1.00 0.00 N ATOM 195 NH2 ARG A 13 -0.100 15.105 -7.603 1.00 0.00 N ATOM 0 H ARG A 13 2.698 11.922 -2.592 1.00 0.00 H new ATOM 0 HA ARG A 13 2.976 9.543 -4.089 1.00 0.00 H new ATOM 0 HB2 ARG A 13 4.267 12.293 -4.314 1.00 0.00 H new ATOM 0 HB3 ARG A 13 4.506 11.027 -5.501 1.00 0.00 H new ATOM 0 HG2 ARG A 13 2.191 11.014 -6.100 1.00 0.00 H new ATOM 0 HG3 ARG A 13 1.754 12.001 -4.719 1.00 0.00 H new ATOM 0 HD2 ARG A 13 3.194 13.859 -5.727 1.00 0.00 H new ATOM 0 HD3 ARG A 13 3.330 12.871 -7.168 1.00 0.00 H new ATOM 0 HE ARG A 13 0.602 12.933 -6.681 1.00 0.00 H new ATOM 0 HH11 ARG A 13 3.083 15.392 -7.258 1.00 0.00 H new ATOM 0 HH12 ARG A 13 1.918 16.560 -7.889 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -0.857 14.438 -7.453 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -0.301 16.023 -7.999 1.00 0.00 H new ATOM 209 N GLU A 14 5.586 10.494 -2.298 1.00 0.00 N ATOM 210 CA GLU A 14 6.887 10.084 -1.753 1.00 0.00 C ATOM 211 C GLU A 14 6.732 8.875 -0.818 1.00 0.00 C ATOM 212 O GLU A 14 7.599 8.001 -0.779 1.00 0.00 O ATOM 213 CB GLU A 14 7.537 11.264 -1.016 1.00 0.00 C ATOM 214 CG GLU A 14 8.960 10.994 -0.567 1.00 0.00 C ATOM 215 CD GLU A 14 9.609 12.191 0.080 1.00 0.00 C ATOM 216 OE1 GLU A 14 10.194 13.011 -0.653 1.00 0.00 O ATOM 217 OE2 GLU A 14 9.553 12.312 1.314 1.00 0.00 O ATOM 0 H GLU A 14 5.230 11.363 -1.899 1.00 0.00 H new ATOM 0 HA GLU A 14 7.534 9.785 -2.577 1.00 0.00 H new ATOM 0 HB2 GLU A 14 7.531 12.136 -1.669 1.00 0.00 H new ATOM 0 HB3 GLU A 14 6.932 11.514 -0.145 1.00 0.00 H new ATOM 0 HG2 GLU A 14 8.962 10.162 0.137 1.00 0.00 H new ATOM 0 HG3 GLU A 14 9.554 10.685 -1.427 1.00 0.00 H new ATOM 224 N ALA A 15 5.607 8.826 -0.091 1.00 0.00 N ATOM 225 CA ALA A 15 5.256 7.682 0.753 1.00 0.00 C ATOM 226 C ALA A 15 4.963 6.456 -0.106 1.00 0.00 C ATOM 227 O ALA A 15 5.356 5.350 0.237 1.00 0.00 O ATOM 228 CB ALA A 15 4.057 8.011 1.634 1.00 0.00 C ATOM 0 H ALA A 15 4.918 9.578 -0.073 1.00 0.00 H new ATOM 0 HA ALA A 15 6.106 7.460 1.398 1.00 0.00 H new ATOM 0 HB1 ALA A 15 3.813 7.148 2.253 1.00 0.00 H new ATOM 0 HB2 ALA A 15 4.298 8.860 2.274 1.00 0.00 H new ATOM 0 HB3 ALA A 15 3.202 8.261 1.006 1.00 0.00 H new ATOM 234 N PHE A 16 4.325 6.687 -1.260 1.00 0.00 N ATOM 235 CA PHE A 16 4.011 5.641 -2.233 1.00 0.00 C ATOM 236 C PHE A 16 5.301 5.029 -2.821 1.00 0.00 C ATOM 237 O PHE A 16 5.316 3.875 -3.215 1.00 0.00 O ATOM 238 CB PHE A 16 3.128 6.245 -3.346 1.00 0.00 C ATOM 239 CG PHE A 16 2.511 5.259 -4.300 1.00 0.00 C ATOM 240 CD1 PHE A 16 1.301 4.665 -4.005 1.00 0.00 C ATOM 241 CD2 PHE A 16 3.133 4.941 -5.497 1.00 0.00 C ATOM 242 CE1 PHE A 16 0.718 3.777 -4.879 1.00 0.00 C ATOM 243 CE2 PHE A 16 2.558 4.050 -6.372 1.00 0.00 C ATOM 244 CZ PHE A 16 1.349 3.466 -6.061 1.00 0.00 C ATOM 0 H PHE A 16 4.011 7.615 -1.544 1.00 0.00 H new ATOM 0 HA PHE A 16 3.469 4.836 -1.738 1.00 0.00 H new ATOM 0 HB2 PHE A 16 2.328 6.818 -2.878 1.00 0.00 H new ATOM 0 HB3 PHE A 16 3.731 6.949 -3.920 1.00 0.00 H new ATOM 0 HD1 PHE A 16 0.805 4.900 -3.075 1.00 0.00 H new ATOM 0 HD2 PHE A 16 4.080 5.398 -5.745 1.00 0.00 H new ATOM 0 HE1 PHE A 16 -0.233 3.325 -4.638 1.00 0.00 H new ATOM 0 HE2 PHE A 16 3.053 3.808 -7.301 1.00 0.00 H new ATOM 0 HZ PHE A 16 0.897 2.764 -6.746 1.00 0.00 H new ATOM 254 N ARG A 17 6.382 5.817 -2.847 1.00 0.00 N ATOM 255 CA ARG A 17 7.683 5.364 -3.351 1.00 0.00 C ATOM 256 C ARG A 17 8.382 4.401 -2.384 1.00 0.00 C ATOM 257 O ARG A 17 9.216 3.601 -2.803 1.00 0.00 O ATOM 258 CB ARG A 17 8.600 6.568 -3.597 1.00 0.00 C ATOM 259 CG ARG A 17 8.064 7.573 -4.603 1.00 0.00 C ATOM 260 CD ARG A 17 8.528 7.299 -6.020 1.00 0.00 C ATOM 261 NE ARG A 17 8.191 5.953 -6.504 1.00 0.00 N ATOM 262 CZ ARG A 17 9.082 5.100 -7.024 1.00 0.00 C ATOM 263 NH1 ARG A 17 10.368 5.423 -7.092 1.00 0.00 N ATOM 264 NH2 ARG A 17 8.683 3.917 -7.465 1.00 0.00 N ATOM 0 H ARG A 17 6.380 6.783 -2.520 1.00 0.00 H new ATOM 0 HA ARG A 17 7.492 4.831 -4.282 1.00 0.00 H new ATOM 0 HB2 ARG A 17 8.771 7.078 -2.649 1.00 0.00 H new ATOM 0 HB3 ARG A 17 9.568 6.207 -3.944 1.00 0.00 H new ATOM 0 HG2 ARG A 17 6.974 7.561 -4.575 1.00 0.00 H new ATOM 0 HG3 ARG A 17 8.379 8.575 -4.311 1.00 0.00 H new ATOM 0 HD2 ARG A 17 8.083 8.037 -6.687 1.00 0.00 H new ATOM 0 HD3 ARG A 17 9.608 7.434 -6.071 1.00 0.00 H new ATOM 0 HE ARG A 17 7.219 5.650 -6.440 1.00 0.00 H new ATOM 0 HH11 ARG A 17 10.685 6.329 -6.746 1.00 0.00 H new ATOM 0 HH12 ARG A 17 11.039 4.766 -7.490 1.00 0.00 H new ATOM 0 HH21 ARG A 17 7.698 3.657 -7.408 1.00 0.00 H new ATOM 0 HH22 ARG A 17 9.360 3.266 -7.862 1.00 0.00 H new ATOM 278 N VAL A 18 8.061 4.504 -1.089 1.00 0.00 N ATOM 279 CA VAL A 18 8.614 3.591 -0.074 1.00 0.00 C ATOM 280 C VAL A 18 7.814 2.306 -0.067 1.00 0.00 C ATOM 281 O VAL A 18 8.371 1.212 0.027 1.00 0.00 O ATOM 282 CB VAL A 18 8.552 4.141 1.375 1.00 0.00 C ATOM 283 CG1 VAL A 18 9.691 3.589 2.216 1.00 0.00 C ATOM 284 CG2 VAL A 18 8.531 5.646 1.414 1.00 0.00 C ATOM 0 H VAL A 18 7.423 5.208 -0.717 1.00 0.00 H new ATOM 0 HA VAL A 18 9.659 3.452 -0.350 1.00 0.00 H new ATOM 0 HB VAL A 18 7.611 3.799 1.806 1.00 0.00 H new ATOM 0 HG11 VAL A 18 9.624 3.990 3.227 1.00 0.00 H new ATOM 0 HG12 VAL A 18 9.623 2.502 2.252 1.00 0.00 H new ATOM 0 HG13 VAL A 18 10.644 3.879 1.773 1.00 0.00 H new ATOM 0 HG21 VAL A 18 8.487 5.983 2.450 1.00 0.00 H new ATOM 0 HG22 VAL A 18 9.434 6.035 0.944 1.00 0.00 H new ATOM 0 HG23 VAL A 18 7.656 6.012 0.877 1.00 0.00 H new ATOM 294 N PHE A 19 6.496 2.469 -0.164 1.00 0.00 N ATOM 295 CA PHE A 19 5.575 1.355 -0.063 1.00 0.00 C ATOM 296 C PHE A 19 5.602 0.468 -1.316 1.00 0.00 C ATOM 297 O PHE A 19 5.406 -0.749 -1.223 1.00 0.00 O ATOM 298 CB PHE A 19 4.149 1.842 0.216 1.00 0.00 C ATOM 299 CG PHE A 19 3.881 2.174 1.660 1.00 0.00 C ATOM 300 CD1 PHE A 19 3.574 1.176 2.563 1.00 0.00 C ATOM 301 CD2 PHE A 19 3.926 3.478 2.114 1.00 0.00 C ATOM 302 CE1 PHE A 19 3.322 1.474 3.889 1.00 0.00 C ATOM 303 CE2 PHE A 19 3.673 3.785 3.435 1.00 0.00 C ATOM 304 CZ PHE A 19 3.370 2.780 4.324 1.00 0.00 C ATOM 0 H PHE A 19 6.046 3.372 -0.314 1.00 0.00 H new ATOM 0 HA PHE A 19 5.907 0.747 0.778 1.00 0.00 H new ATOM 0 HB2 PHE A 19 3.954 2.726 -0.391 1.00 0.00 H new ATOM 0 HB3 PHE A 19 3.445 1.074 -0.105 1.00 0.00 H new ATOM 0 HD1 PHE A 19 3.530 0.150 2.229 1.00 0.00 H new ATOM 0 HD2 PHE A 19 4.164 4.272 1.422 1.00 0.00 H new ATOM 0 HE1 PHE A 19 3.087 0.682 4.585 1.00 0.00 H new ATOM 0 HE2 PHE A 19 3.713 4.811 3.770 1.00 0.00 H new ATOM 0 HZ PHE A 19 3.170 3.014 5.359 1.00 0.00 H new ATOM 314 N ASP A 20 5.848 1.083 -2.478 1.00 0.00 N ATOM 315 CA ASP A 20 5.985 0.342 -3.720 1.00 0.00 C ATOM 316 C ASP A 20 7.450 -0.008 -3.952 1.00 0.00 C ATOM 317 O ASP A 20 8.252 0.840 -4.350 1.00 0.00 O ATOM 318 CB ASP A 20 5.447 1.127 -4.921 1.00 0.00 C ATOM 319 CG ASP A 20 4.987 0.205 -6.037 1.00 0.00 C ATOM 320 OD1 ASP A 20 5.786 -0.580 -6.536 1.00 0.00 O ATOM 321 OD2 ASP A 20 3.816 0.209 -6.390 1.00 0.00 O ATOM 0 H ASP A 20 5.955 2.093 -2.576 1.00 0.00 H new ATOM 0 HA ASP A 20 5.393 -0.568 -3.627 1.00 0.00 H new ATOM 0 HB2 ASP A 20 4.615 1.755 -4.602 1.00 0.00 H new ATOM 0 HB3 ASP A 20 6.223 1.794 -5.297 1.00 0.00 H new ATOM 326 N LYS A 21 7.782 -1.263 -3.684 1.00 0.00 N ATOM 327 CA LYS A 21 9.145 -1.770 -3.816 1.00 0.00 C ATOM 328 C LYS A 21 9.541 -2.053 -5.268 1.00 0.00 C ATOM 329 O LYS A 21 10.714 -1.934 -5.618 1.00 0.00 O ATOM 330 CB LYS A 21 9.339 -3.023 -2.954 1.00 0.00 C ATOM 331 CG LYS A 21 9.288 -2.754 -1.453 1.00 0.00 C ATOM 332 CD LYS A 21 10.368 -1.765 -1.039 1.00 0.00 C ATOM 333 CE LYS A 21 10.273 -1.408 0.430 1.00 0.00 C ATOM 334 NZ LYS A 21 11.240 -0.345 0.792 1.00 0.00 N ATOM 0 H LYS A 21 7.112 -1.963 -3.367 1.00 0.00 H new ATOM 0 HA LYS A 21 9.806 -0.980 -3.460 1.00 0.00 H new ATOM 0 HB2 LYS A 21 8.569 -3.751 -3.209 1.00 0.00 H new ATOM 0 HB3 LYS A 21 10.299 -3.476 -3.200 1.00 0.00 H new ATOM 0 HG2 LYS A 21 8.308 -2.361 -1.183 1.00 0.00 H new ATOM 0 HG3 LYS A 21 9.418 -3.689 -0.908 1.00 0.00 H new ATOM 0 HD2 LYS A 21 11.350 -2.191 -1.246 1.00 0.00 H new ATOM 0 HD3 LYS A 21 10.280 -0.859 -1.639 1.00 0.00 H new ATOM 0 HE2 LYS A 21 9.261 -1.075 0.660 1.00 0.00 H new ATOM 0 HE3 LYS A 21 10.462 -2.295 1.034 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 11.150 -0.124 1.804 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 12.207 -0.673 0.594 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 11.043 0.509 0.232 1.00 0.00 H new ATOM 348 N ASP A 22 8.573 -2.408 -6.111 1.00 0.00 N ATOM 349 CA ASP A 22 8.872 -2.828 -7.488 1.00 0.00 C ATOM 350 C ASP A 22 8.722 -1.678 -8.508 1.00 0.00 C ATOM 351 O ASP A 22 9.168 -1.798 -9.653 1.00 0.00 O ATOM 352 CB ASP A 22 7.991 -4.032 -7.881 1.00 0.00 C ATOM 353 CG ASP A 22 6.507 -3.803 -7.655 1.00 0.00 C ATOM 354 OD1 ASP A 22 5.969 -2.836 -8.167 1.00 0.00 O ATOM 355 OD2 ASP A 22 5.864 -4.579 -6.944 1.00 0.00 O ATOM 0 H ASP A 22 7.581 -2.415 -5.872 1.00 0.00 H new ATOM 0 HA ASP A 22 9.920 -3.128 -7.514 1.00 0.00 H new ATOM 0 HB2 ASP A 22 8.158 -4.265 -8.933 1.00 0.00 H new ATOM 0 HB3 ASP A 22 8.306 -4.904 -7.308 1.00 0.00 H new ATOM 360 N GLY A 23 8.120 -0.571 -8.069 1.00 0.00 N ATOM 361 CA GLY A 23 7.957 0.622 -8.895 1.00 0.00 C ATOM 362 C GLY A 23 6.898 0.517 -10.003 1.00 0.00 C ATOM 363 O GLY A 23 7.011 1.216 -11.010 1.00 0.00 O ATOM 0 H GLY A 23 7.732 -0.479 -7.130 1.00 0.00 H new ATOM 0 HA2 GLY A 23 7.698 1.459 -8.247 1.00 0.00 H new ATOM 0 HA3 GLY A 23 8.917 0.859 -9.354 1.00 0.00 H new ATOM 367 N ASN A 24 5.860 -0.315 -9.830 1.00 0.00 N ATOM 368 CA ASN A 24 4.861 -0.520 -10.900 1.00 0.00 C ATOM 369 C ASN A 24 3.646 0.418 -10.778 1.00 0.00 C ATOM 370 O ASN A 24 2.882 0.567 -11.735 1.00 0.00 O ATOM 371 CB ASN A 24 4.396 -2.001 -10.986 1.00 0.00 C ATOM 372 CG ASN A 24 3.446 -2.460 -9.872 1.00 0.00 C ATOM 373 OD1 ASN A 24 3.478 -1.969 -8.745 1.00 0.00 O ATOM 374 ND2 ASN A 24 2.616 -3.441 -10.174 1.00 0.00 N ATOM 0 H ASN A 24 5.688 -0.849 -8.978 1.00 0.00 H new ATOM 0 HA ASN A 24 5.373 -0.266 -11.828 1.00 0.00 H new ATOM 0 HB2 ASN A 24 3.903 -2.154 -11.946 1.00 0.00 H new ATOM 0 HB3 ASN A 24 5.278 -2.642 -10.975 1.00 0.00 H new ATOM 0 HD21 ASN A 24 1.982 -3.809 -9.465 1.00 0.00 H new ATOM 0 HD22 ASN A 24 2.609 -3.831 -11.116 1.00 0.00 H new ATOM 381 N GLY A 25 3.464 1.034 -9.607 1.00 0.00 N ATOM 382 CA GLY A 25 2.336 1.938 -9.402 1.00 0.00 C ATOM 383 C GLY A 25 1.146 1.261 -8.736 1.00 0.00 C ATOM 384 O GLY A 25 0.040 1.807 -8.713 1.00 0.00 O ATOM 0 H GLY A 25 4.076 0.924 -8.798 1.00 0.00 H new ATOM 0 HA2 GLY A 25 2.658 2.780 -8.789 1.00 0.00 H new ATOM 0 HA3 GLY A 25 2.024 2.345 -10.364 1.00 0.00 H new ATOM 388 N TYR A 26 1.386 0.070 -8.196 1.00 0.00 N ATOM 389 CA TYR A 26 0.376 -0.728 -7.509 1.00 0.00 C ATOM 390 C TYR A 26 0.988 -1.355 -6.266 1.00 0.00 C ATOM 391 O TYR A 26 2.043 -1.980 -6.348 1.00 0.00 O ATOM 392 CB TYR A 26 -0.112 -1.873 -8.398 1.00 0.00 C ATOM 393 CG TYR A 26 -0.854 -1.446 -9.628 1.00 0.00 C ATOM 394 CD1 TYR A 26 -2.199 -1.188 -9.560 1.00 0.00 C ATOM 395 CD2 TYR A 26 -0.212 -1.304 -10.851 1.00 0.00 C ATOM 396 CE1 TYR A 26 -2.901 -0.791 -10.665 1.00 0.00 C ATOM 397 CE2 TYR A 26 -0.907 -0.902 -11.971 1.00 0.00 C ATOM 398 CZ TYR A 26 -2.259 -0.647 -11.872 1.00 0.00 C ATOM 399 OH TYR A 26 -2.969 -0.251 -12.982 1.00 0.00 O ATOM 0 H TYR A 26 2.303 -0.375 -8.224 1.00 0.00 H new ATOM 0 HA TYR A 26 -0.456 -0.070 -7.257 1.00 0.00 H new ATOM 0 HB2 TYR A 26 0.748 -2.471 -8.700 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -0.760 -2.521 -7.808 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -2.713 -1.300 -8.617 1.00 0.00 H new ATOM 0 HD2 TYR A 26 0.845 -1.511 -10.925 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -3.960 -0.591 -10.589 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -0.398 -0.788 -12.917 1.00 0.00 H new ATOM 0 HH TYR A 26 -2.367 -0.197 -13.753 1.00 0.00 H new ATOM 409 N ILE A 27 0.330 -1.221 -5.135 1.00 0.00 N ATOM 410 CA ILE A 27 0.809 -1.824 -3.903 1.00 0.00 C ATOM 411 C ILE A 27 0.057 -3.124 -3.655 1.00 0.00 C ATOM 412 O ILE A 27 -1.142 -3.128 -3.389 1.00 0.00 O ATOM 413 CB ILE A 27 0.670 -0.872 -2.680 1.00 0.00 C ATOM 414 CG1 ILE A 27 1.378 0.461 -2.968 1.00 0.00 C ATOM 415 CG2 ILE A 27 1.256 -1.521 -1.419 1.00 0.00 C ATOM 416 CD1 ILE A 27 1.148 1.528 -1.918 1.00 0.00 C ATOM 0 H ILE A 27 -0.541 -0.699 -5.040 1.00 0.00 H new ATOM 0 HA ILE A 27 1.874 -2.025 -4.021 1.00 0.00 H new ATOM 0 HB ILE A 27 -0.389 -0.682 -2.508 1.00 0.00 H new ATOM 0 HG12 ILE A 27 2.449 0.279 -3.055 1.00 0.00 H new ATOM 0 HG13 ILE A 27 1.039 0.838 -3.933 1.00 0.00 H new ATOM 0 HG21 ILE A 27 1.149 -0.839 -0.575 1.00 0.00 H new ATOM 0 HG22 ILE A 27 0.724 -2.448 -1.206 1.00 0.00 H new ATOM 0 HG23 ILE A 27 2.312 -1.738 -1.579 1.00 0.00 H new ATOM 0 HD11 ILE A 27 1.683 2.436 -2.198 1.00 0.00 H new ATOM 0 HD12 ILE A 27 0.082 1.743 -1.845 1.00 0.00 H new ATOM 0 HD13 ILE A 27 1.514 1.175 -0.954 1.00 0.00 H new ATOM 428 N SER A 28 0.777 -4.219 -3.788 1.00 0.00 N ATOM 429 CA SER A 28 0.239 -5.537 -3.526 1.00 0.00 C ATOM 430 C SER A 28 0.447 -5.908 -2.056 1.00 0.00 C ATOM 431 O SER A 28 1.165 -5.208 -1.324 1.00 0.00 O ATOM 432 CB SER A 28 0.918 -6.552 -4.448 1.00 0.00 C ATOM 433 OG SER A 28 2.330 -6.472 -4.332 1.00 0.00 O ATOM 0 H SER A 28 1.754 -4.219 -4.082 1.00 0.00 H new ATOM 0 HA SER A 28 -0.833 -5.542 -3.725 1.00 0.00 H new ATOM 0 HB2 SER A 28 0.584 -7.559 -4.196 1.00 0.00 H new ATOM 0 HB3 SER A 28 0.622 -6.367 -5.481 1.00 0.00 H new ATOM 0 HG SER A 28 2.745 -7.130 -4.928 1.00 0.00 H new ATOM 439 N ALA A 29 -0.155 -7.024 -1.639 1.00 0.00 N ATOM 440 CA ALA A 29 -0.015 -7.526 -0.269 1.00 0.00 C ATOM 441 C ALA A 29 1.385 -8.079 -0.015 1.00 0.00 C ATOM 442 O ALA A 29 1.820 -8.134 1.118 1.00 0.00 O ATOM 443 CB ALA A 29 -1.061 -8.591 0.029 1.00 0.00 C ATOM 0 H ALA A 29 -0.748 -7.601 -2.235 1.00 0.00 H new ATOM 0 HA ALA A 29 -0.173 -6.682 0.403 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -0.936 -8.948 1.051 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -2.057 -8.165 -0.088 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -0.939 -9.424 -0.663 1.00 0.00 H new ATOM 449 N ALA A 30 2.091 -8.462 -1.086 1.00 0.00 N ATOM 450 CA ALA A 30 3.473 -8.936 -0.987 1.00 0.00 C ATOM 451 C ALA A 30 4.439 -7.795 -0.646 1.00 0.00 C ATOM 452 O ALA A 30 5.398 -7.986 0.110 1.00 0.00 O ATOM 453 CB ALA A 30 3.888 -9.604 -2.290 1.00 0.00 C ATOM 0 H ALA A 30 1.722 -8.452 -2.037 1.00 0.00 H new ATOM 0 HA ALA A 30 3.521 -9.663 -0.176 1.00 0.00 H new ATOM 0 HB1 ALA A 30 4.917 -9.954 -2.208 1.00 0.00 H new ATOM 0 HB2 ALA A 30 3.232 -10.451 -2.490 1.00 0.00 H new ATOM 0 HB3 ALA A 30 3.813 -8.886 -3.107 1.00 0.00 H new ATOM 459 N GLU A 31 4.150 -6.601 -1.184 1.00 0.00 N ATOM 460 CA GLU A 31 4.980 -5.418 -0.958 1.00 0.00 C ATOM 461 C GLU A 31 4.793 -4.863 0.436 1.00 0.00 C ATOM 462 O GLU A 31 5.769 -4.678 1.145 1.00 0.00 O ATOM 463 CB GLU A 31 4.659 -4.333 -1.968 1.00 0.00 C ATOM 464 CG GLU A 31 5.080 -4.681 -3.365 1.00 0.00 C ATOM 465 CD GLU A 31 4.620 -3.651 -4.351 1.00 0.00 C ATOM 466 OE1 GLU A 31 5.360 -2.704 -4.620 1.00 0.00 O ATOM 467 OE2 GLU A 31 3.534 -3.809 -4.920 1.00 0.00 O ATOM 0 H GLU A 31 3.341 -6.433 -1.782 1.00 0.00 H new ATOM 0 HA GLU A 31 6.017 -5.732 -1.075 1.00 0.00 H new ATOM 0 HB2 GLU A 31 3.586 -4.141 -1.956 1.00 0.00 H new ATOM 0 HB3 GLU A 31 5.152 -3.408 -1.667 1.00 0.00 H new ATOM 0 HG2 GLU A 31 6.166 -4.767 -3.408 1.00 0.00 H new ATOM 0 HG3 GLU A 31 4.672 -5.654 -3.637 1.00 0.00 H new ATOM 474 N LEU A 32 3.529 -4.644 0.825 1.00 0.00 N ATOM 475 CA LEU A 32 3.177 -4.078 2.134 1.00 0.00 C ATOM 476 C LEU A 32 3.616 -4.993 3.286 1.00 0.00 C ATOM 477 O LEU A 32 3.960 -4.516 4.363 1.00 0.00 O ATOM 478 CB LEU A 32 1.663 -3.831 2.190 1.00 0.00 C ATOM 479 CG LEU A 32 1.138 -3.185 3.480 1.00 0.00 C ATOM 480 CD1 LEU A 32 1.685 -1.779 3.653 1.00 0.00 C ATOM 481 CD2 LEU A 32 -0.373 -3.160 3.480 1.00 0.00 C ATOM 0 H LEU A 32 2.721 -4.855 0.239 1.00 0.00 H new ATOM 0 HA LEU A 32 3.707 -3.133 2.254 1.00 0.00 H new ATOM 0 HB2 LEU A 32 1.386 -3.195 1.349 1.00 0.00 H new ATOM 0 HB3 LEU A 32 1.153 -4.784 2.050 1.00 0.00 H new ATOM 0 HG LEU A 32 1.482 -3.788 4.320 1.00 0.00 H new ATOM 0 HD11 LEU A 32 1.295 -1.348 4.575 1.00 0.00 H new ATOM 0 HD12 LEU A 32 2.773 -1.815 3.701 1.00 0.00 H new ATOM 0 HD13 LEU A 32 1.380 -1.163 2.807 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -0.729 -2.699 4.401 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -0.727 -2.584 2.625 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -0.754 -4.179 3.413 1.00 0.00 H new ATOM 493 N ARG A 33 3.635 -6.300 3.018 1.00 0.00 N ATOM 494 CA ARG A 33 4.101 -7.318 3.964 1.00 0.00 C ATOM 495 C ARG A 33 5.582 -7.115 4.303 1.00 0.00 C ATOM 496 O ARG A 33 5.974 -7.161 5.467 1.00 0.00 O ATOM 497 CB ARG A 33 3.910 -8.676 3.318 1.00 0.00 C ATOM 498 CG ARG A 33 3.642 -9.805 4.275 1.00 0.00 C ATOM 499 CD ARG A 33 3.448 -11.087 3.487 1.00 0.00 C ATOM 500 NE ARG A 33 3.006 -12.218 4.303 1.00 0.00 N ATOM 501 CZ ARG A 33 3.754 -13.292 4.572 1.00 0.00 C ATOM 502 NH1 ARG A 33 5.038 -13.335 4.226 1.00 0.00 N ATOM 503 NH2 ARG A 33 3.210 -14.323 5.202 1.00 0.00 N ATOM 0 H ARG A 33 3.324 -6.687 2.127 1.00 0.00 H new ATOM 0 HA ARG A 33 3.532 -7.243 4.891 1.00 0.00 H new ATOM 0 HB2 ARG A 33 3.081 -8.613 2.614 1.00 0.00 H new ATOM 0 HB3 ARG A 33 4.802 -8.915 2.739 1.00 0.00 H new ATOM 0 HG2 ARG A 33 4.474 -9.914 4.971 1.00 0.00 H new ATOM 0 HG3 ARG A 33 2.754 -9.591 4.870 1.00 0.00 H new ATOM 0 HD2 ARG A 33 2.716 -10.911 2.699 1.00 0.00 H new ATOM 0 HD3 ARG A 33 4.387 -11.348 2.998 1.00 0.00 H new ATOM 0 HE ARG A 33 2.064 -12.184 4.693 1.00 0.00 H new ATOM 0 HH11 ARG A 33 5.464 -12.541 3.748 1.00 0.00 H new ATOM 0 HH12 ARG A 33 5.596 -14.162 4.438 1.00 0.00 H new ATOM 0 HH21 ARG A 33 2.228 -14.292 5.477 1.00 0.00 H new ATOM 0 HH22 ARG A 33 3.773 -15.147 5.412 1.00 0.00 H new ATOM 517 N HIS A 34 6.377 -6.845 3.264 1.00 0.00 N ATOM 518 CA HIS A 34 7.806 -6.591 3.412 1.00 0.00 C ATOM 519 C HIS A 34 8.064 -5.205 4.028 1.00 0.00 C ATOM 520 O HIS A 34 9.002 -5.053 4.797 1.00 0.00 O ATOM 521 CB HIS A 34 8.504 -6.731 2.039 1.00 0.00 C ATOM 522 CG HIS A 34 10.005 -6.570 2.066 1.00 0.00 C ATOM 523 ND1 HIS A 34 10.844 -7.436 2.728 1.00 0.00 N ATOM 524 CD2 HIS A 34 10.801 -5.614 1.531 1.00 0.00 C ATOM 525 CE1 HIS A 34 12.087 -7.026 2.598 1.00 0.00 C ATOM 526 NE2 HIS A 34 12.093 -5.922 1.875 1.00 0.00 N ATOM 0 H HIS A 34 6.046 -6.797 2.300 1.00 0.00 H new ATOM 0 HA HIS A 34 8.225 -7.330 4.096 1.00 0.00 H new ATOM 0 HB2 HIS A 34 8.266 -7.711 1.626 1.00 0.00 H new ATOM 0 HB3 HIS A 34 8.086 -5.989 1.359 1.00 0.00 H new ATOM 0 HD2 HIS A 34 10.479 -4.767 0.943 1.00 0.00 H new ATOM 0 HE1 HIS A 34 12.957 -7.512 3.014 1.00 0.00 H new ATOM 0 HE2 HIS A 34 12.921 -5.386 1.615 1.00 0.00 H new ATOM 535 N VAL A 35 7.213 -4.222 3.700 1.00 0.00 N ATOM 536 CA VAL A 35 7.381 -2.836 4.172 1.00 0.00 C ATOM 537 C VAL A 35 7.124 -2.740 5.675 1.00 0.00 C ATOM 538 O VAL A 35 7.923 -2.154 6.387 1.00 0.00 O ATOM 539 CB VAL A 35 6.466 -1.821 3.410 1.00 0.00 C ATOM 540 CG1 VAL A 35 6.582 -0.408 3.975 1.00 0.00 C ATOM 541 CG2 VAL A 35 6.807 -1.789 1.932 1.00 0.00 C ATOM 0 H VAL A 35 6.396 -4.361 3.106 1.00 0.00 H new ATOM 0 HA VAL A 35 8.415 -2.563 3.962 1.00 0.00 H new ATOM 0 HB VAL A 35 5.441 -2.166 3.545 1.00 0.00 H new ATOM 0 HG11 VAL A 35 5.930 0.262 3.415 1.00 0.00 H new ATOM 0 HG12 VAL A 35 6.286 -0.410 5.024 1.00 0.00 H new ATOM 0 HG13 VAL A 35 7.613 -0.066 3.890 1.00 0.00 H new ATOM 0 HG21 VAL A 35 6.157 -1.076 1.424 1.00 0.00 H new ATOM 0 HG22 VAL A 35 7.847 -1.487 1.805 1.00 0.00 H new ATOM 0 HG23 VAL A 35 6.662 -2.781 1.504 1.00 0.00 H new ATOM 551 N MET A 36 6.041 -3.362 6.146 1.00 0.00 N ATOM 552 CA MET A 36 5.690 -3.342 7.569 1.00 0.00 C ATOM 553 C MET A 36 6.775 -3.986 8.428 1.00 0.00 C ATOM 554 O MET A 36 7.192 -3.411 9.423 1.00 0.00 O ATOM 555 CB MET A 36 4.348 -4.035 7.813 1.00 0.00 C ATOM 556 CG MET A 36 3.125 -3.305 7.245 1.00 0.00 C ATOM 557 SD MET A 36 2.717 -1.760 8.095 1.00 0.00 S ATOM 558 CE MET A 36 3.711 -0.552 7.214 1.00 0.00 C ATOM 0 H MET A 36 5.390 -3.887 5.562 1.00 0.00 H new ATOM 0 HA MET A 36 5.604 -2.296 7.862 1.00 0.00 H new ATOM 0 HB2 MET A 36 4.389 -5.034 7.379 1.00 0.00 H new ATOM 0 HB3 MET A 36 4.211 -4.159 8.887 1.00 0.00 H new ATOM 0 HG2 MET A 36 3.302 -3.090 6.191 1.00 0.00 H new ATOM 0 HG3 MET A 36 2.264 -3.971 7.294 1.00 0.00 H new ATOM 0 HE1 MET A 36 4.400 -0.072 7.909 1.00 0.00 H new ATOM 0 HE2 MET A 36 4.277 -1.051 6.428 1.00 0.00 H new ATOM 0 HE3 MET A 36 3.060 0.201 6.770 1.00 0.00 H new ATOM 568 N THR A 37 7.276 -5.137 7.997 1.00 0.00 N ATOM 569 CA THR A 37 8.312 -5.867 8.731 1.00 0.00 C ATOM 570 C THR A 37 9.681 -5.140 8.685 1.00 0.00 C ATOM 571 O THR A 37 10.462 -5.213 9.640 1.00 0.00 O ATOM 572 CB THR A 37 8.418 -7.306 8.175 1.00 0.00 C ATOM 573 OG1 THR A 37 7.098 -7.857 8.059 1.00 0.00 O ATOM 574 CG2 THR A 37 9.233 -8.209 9.087 1.00 0.00 C ATOM 0 H THR A 37 6.980 -5.592 7.134 1.00 0.00 H new ATOM 0 HA THR A 37 8.024 -5.910 9.781 1.00 0.00 H new ATOM 0 HB THR A 37 8.916 -7.254 7.207 1.00 0.00 H new ATOM 0 HG1 THR A 37 6.720 -7.620 7.186 1.00 0.00 H new ATOM 0 HG21 THR A 37 9.282 -9.210 8.659 1.00 0.00 H new ATOM 0 HG22 THR A 37 10.241 -7.808 9.189 1.00 0.00 H new ATOM 0 HG23 THR A 37 8.761 -8.257 10.068 1.00 0.00 H new ATOM 582 N ASN A 38 9.931 -4.394 7.598 1.00 0.00 N ATOM 583 CA ASN A 38 11.175 -3.626 7.421 1.00 0.00 C ATOM 584 C ASN A 38 11.191 -2.370 8.301 1.00 0.00 C ATOM 585 O ASN A 38 12.205 -2.050 8.914 1.00 0.00 O ATOM 586 CB ASN A 38 11.345 -3.225 5.945 1.00 0.00 C ATOM 587 CG ASN A 38 12.653 -2.509 5.644 1.00 0.00 C ATOM 588 OD1 ASN A 38 12.728 -1.279 5.675 1.00 0.00 O ATOM 589 ND2 ASN A 38 13.690 -3.269 5.338 1.00 0.00 N ATOM 0 H ASN A 38 9.279 -4.306 6.819 1.00 0.00 H new ATOM 0 HA ASN A 38 12.004 -4.265 7.725 1.00 0.00 H new ATOM 0 HB2 ASN A 38 11.282 -4.120 5.327 1.00 0.00 H new ATOM 0 HB3 ASN A 38 10.515 -2.580 5.657 1.00 0.00 H new ATOM 0 HD21 ASN A 38 14.589 -2.840 5.118 1.00 0.00 H new ATOM 0 HD22 ASN A 38 13.591 -4.284 5.322 1.00 0.00 H new ATOM 596 N LEU A 39 10.057 -1.675 8.357 1.00 0.00 N ATOM 597 CA LEU A 39 9.919 -0.439 9.119 1.00 0.00 C ATOM 598 C LEU A 39 9.856 -0.678 10.635 1.00 0.00 C ATOM 599 O LEU A 39 10.023 0.260 11.419 1.00 0.00 O ATOM 600 CB LEU A 39 8.673 0.326 8.645 1.00 0.00 C ATOM 601 CG LEU A 39 8.899 1.345 7.511 1.00 0.00 C ATOM 602 CD1 LEU A 39 9.317 0.702 6.199 1.00 0.00 C ATOM 603 CD2 LEU A 39 7.656 2.195 7.312 1.00 0.00 C ATOM 0 H LEU A 39 9.205 -1.956 7.872 1.00 0.00 H new ATOM 0 HA LEU A 39 10.813 0.157 8.935 1.00 0.00 H new ATOM 0 HB2 LEU A 39 7.930 -0.399 8.313 1.00 0.00 H new ATOM 0 HB3 LEU A 39 8.246 0.851 9.499 1.00 0.00 H new ATOM 0 HG LEU A 39 9.730 1.977 7.823 1.00 0.00 H new ATOM 0 HD11 LEU A 39 9.459 1.475 5.444 1.00 0.00 H new ATOM 0 HD12 LEU A 39 10.251 0.158 6.342 1.00 0.00 H new ATOM 0 HD13 LEU A 39 8.541 0.011 5.869 1.00 0.00 H new ATOM 0 HD21 LEU A 39 7.829 2.910 6.508 1.00 0.00 H new ATOM 0 HD22 LEU A 39 6.814 1.553 7.051 1.00 0.00 H new ATOM 0 HD23 LEU A 39 7.431 2.732 8.233 1.00 0.00 H new ATOM 615 N GLY A 40 9.622 -1.931 11.038 1.00 0.00 N ATOM 616 CA GLY A 40 9.620 -2.283 12.450 1.00 0.00 C ATOM 617 C GLY A 40 8.232 -2.490 13.009 1.00 0.00 C ATOM 618 O GLY A 40 8.070 -2.683 14.214 1.00 0.00 O ATOM 0 H GLY A 40 9.433 -2.709 10.406 1.00 0.00 H new ATOM 0 HA2 GLY A 40 10.201 -3.194 12.592 1.00 0.00 H new ATOM 0 HA3 GLY A 40 10.119 -1.495 13.015 1.00 0.00 H new ATOM 622 N GLU A 41 7.235 -2.444 12.128 1.00 0.00 N ATOM 623 CA GLU A 41 5.839 -2.660 12.503 1.00 0.00 C ATOM 624 C GLU A 41 5.580 -4.145 12.720 1.00 0.00 C ATOM 625 O GLU A 41 4.932 -4.520 13.696 1.00 0.00 O ATOM 626 CB GLU A 41 4.886 -2.125 11.417 1.00 0.00 C ATOM 627 CG GLU A 41 5.111 -0.665 11.047 1.00 0.00 C ATOM 628 CD GLU A 41 4.867 0.279 12.202 1.00 0.00 C ATOM 629 OE1 GLU A 41 3.701 0.647 12.443 1.00 0.00 O ATOM 630 OE2 GLU A 41 5.839 0.647 12.882 1.00 0.00 O ATOM 0 H GLU A 41 7.372 -2.256 11.135 1.00 0.00 H new ATOM 0 HA GLU A 41 5.651 -2.117 13.429 1.00 0.00 H new ATOM 0 HB2 GLU A 41 4.997 -2.736 10.521 1.00 0.00 H new ATOM 0 HB3 GLU A 41 3.859 -2.246 11.760 1.00 0.00 H new ATOM 0 HG2 GLU A 41 6.134 -0.539 10.691 1.00 0.00 H new ATOM 0 HG3 GLU A 41 4.451 -0.399 10.221 1.00 0.00 H new ATOM 637 N LYS A 42 6.136 -4.965 11.803 1.00 0.00 N ATOM 638 CA LYS A 42 6.017 -6.433 11.811 1.00 0.00 C ATOM 639 C LYS A 42 4.559 -6.878 11.857 1.00 0.00 C ATOM 640 O LYS A 42 4.066 -7.377 12.871 1.00 0.00 O ATOM 641 CB LYS A 42 6.823 -7.058 12.957 1.00 0.00 C ATOM 642 CG LYS A 42 8.329 -6.880 12.830 1.00 0.00 C ATOM 643 CD LYS A 42 9.072 -7.527 13.991 1.00 0.00 C ATOM 644 CE LYS A 42 8.864 -9.034 14.022 1.00 0.00 C ATOM 645 NZ LYS A 42 9.511 -9.656 15.196 1.00 0.00 N ATOM 0 H LYS A 42 6.691 -4.615 11.022 1.00 0.00 H new ATOM 0 HA LYS A 42 6.442 -6.794 10.874 1.00 0.00 H new ATOM 0 HB2 LYS A 42 6.495 -6.619 13.899 1.00 0.00 H new ATOM 0 HB3 LYS A 42 6.597 -8.123 13.006 1.00 0.00 H new ATOM 0 HG2 LYS A 42 8.669 -7.317 11.891 1.00 0.00 H new ATOM 0 HG3 LYS A 42 8.568 -5.817 12.792 1.00 0.00 H new ATOM 0 HD2 LYS A 42 10.137 -7.308 13.909 1.00 0.00 H new ATOM 0 HD3 LYS A 42 8.729 -7.093 14.930 1.00 0.00 H new ATOM 0 HE2 LYS A 42 7.796 -9.253 14.038 1.00 0.00 H new ATOM 0 HE3 LYS A 42 9.266 -9.475 13.110 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 9.346 -10.683 15.180 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 10.534 -9.469 15.168 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 9.109 -9.254 16.067 1.00 0.00 H new ATOM 659 N LEU A 43 3.869 -6.645 10.758 1.00 0.00 N ATOM 660 CA LEU A 43 2.443 -6.889 10.684 1.00 0.00 C ATOM 661 C LEU A 43 2.188 -8.322 10.226 1.00 0.00 C ATOM 662 O LEU A 43 2.954 -8.859 9.415 1.00 0.00 O ATOM 663 CB LEU A 43 1.813 -5.886 9.713 1.00 0.00 C ATOM 664 CG LEU A 43 0.353 -5.522 9.966 1.00 0.00 C ATOM 665 CD1 LEU A 43 0.196 -4.815 11.307 1.00 0.00 C ATOM 666 CD2 LEU A 43 -0.156 -4.641 8.842 1.00 0.00 C ATOM 0 H LEU A 43 4.278 -6.283 9.896 1.00 0.00 H new ATOM 0 HA LEU A 43 1.991 -6.760 11.667 1.00 0.00 H new ATOM 0 HB2 LEU A 43 2.403 -4.970 9.738 1.00 0.00 H new ATOM 0 HB3 LEU A 43 1.894 -6.290 8.704 1.00 0.00 H new ATOM 0 HG LEU A 43 -0.236 -6.439 9.997 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -0.853 -4.565 11.466 1.00 0.00 H new ATOM 0 HD12 LEU A 43 0.538 -5.472 12.107 1.00 0.00 H new ATOM 0 HD13 LEU A 43 0.791 -3.902 11.309 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -1.199 -4.383 9.026 1.00 0.00 H new ATOM 0 HD22 LEU A 43 0.440 -3.730 8.795 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -0.076 -5.176 7.896 1.00 0.00 H new ATOM 678 N THR A 44 1.136 -8.944 10.771 1.00 0.00 N ATOM 679 CA THR A 44 0.772 -10.320 10.416 1.00 0.00 C ATOM 680 C THR A 44 0.229 -10.381 8.984 1.00 0.00 C ATOM 681 O THR A 44 -0.212 -9.371 8.453 1.00 0.00 O ATOM 682 CB THR A 44 -0.290 -10.894 11.382 1.00 0.00 C ATOM 683 OG1 THR A 44 -0.288 -10.165 12.620 1.00 0.00 O ATOM 684 CG2 THR A 44 -0.027 -12.368 11.678 1.00 0.00 C ATOM 0 H THR A 44 0.520 -8.514 11.462 1.00 0.00 H new ATOM 0 HA THR A 44 1.678 -10.922 10.493 1.00 0.00 H new ATOM 0 HB THR A 44 -1.261 -10.796 10.896 1.00 0.00 H new ATOM 0 HG1 THR A 44 -0.966 -10.538 13.221 1.00 0.00 H new ATOM 0 HG21 THR A 44 -0.790 -12.744 12.360 1.00 0.00 H new ATOM 0 HG22 THR A 44 -0.059 -12.937 10.749 1.00 0.00 H new ATOM 0 HG23 THR A 44 0.956 -12.477 12.137 1.00 0.00 H new ATOM 692 N ASP A 45 0.278 -11.568 8.386 1.00 0.00 N ATOM 693 CA ASP A 45 -0.151 -11.817 7.006 1.00 0.00 C ATOM 694 C ASP A 45 -1.600 -11.376 6.738 1.00 0.00 C ATOM 695 O ASP A 45 -1.868 -10.663 5.767 1.00 0.00 O ATOM 696 CB ASP A 45 0.017 -13.306 6.731 1.00 0.00 C ATOM 697 CG ASP A 45 -0.444 -13.715 5.351 1.00 0.00 C ATOM 698 OD1 ASP A 45 0.230 -13.360 4.370 1.00 0.00 O ATOM 699 OD2 ASP A 45 -1.467 -14.414 5.253 1.00 0.00 O ATOM 0 H ASP A 45 0.624 -12.405 8.855 1.00 0.00 H new ATOM 0 HA ASP A 45 0.467 -11.220 6.335 1.00 0.00 H new ATOM 0 HB2 ASP A 45 1.067 -13.574 6.850 1.00 0.00 H new ATOM 0 HB3 ASP A 45 -0.543 -13.871 7.476 1.00 0.00 H new ATOM 704 N GLU A 46 -2.513 -11.764 7.636 1.00 0.00 N ATOM 705 CA GLU A 46 -3.931 -11.394 7.534 1.00 0.00 C ATOM 706 C GLU A 46 -4.169 -9.917 7.850 1.00 0.00 C ATOM 707 O GLU A 46 -5.114 -9.325 7.341 1.00 0.00 O ATOM 708 CB GLU A 46 -4.760 -12.267 8.465 1.00 0.00 C ATOM 709 CG GLU A 46 -4.880 -13.703 8.005 1.00 0.00 C ATOM 710 CD GLU A 46 -5.603 -14.553 9.015 1.00 0.00 C ATOM 711 OE1 GLU A 46 -6.842 -14.550 9.015 1.00 0.00 O ATOM 712 OE2 GLU A 46 -4.930 -15.210 9.829 1.00 0.00 O ATOM 0 H GLU A 46 -2.293 -12.339 8.449 1.00 0.00 H new ATOM 0 HA GLU A 46 -4.239 -11.557 6.501 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -4.313 -12.249 9.459 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -5.758 -11.839 8.557 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -5.411 -13.737 7.054 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -3.885 -14.113 7.830 1.00 0.00 H new ATOM 719 N GLU A 47 -3.295 -9.332 8.665 1.00 0.00 N ATOM 720 CA GLU A 47 -3.360 -7.906 8.992 1.00 0.00 C ATOM 721 C GLU A 47 -2.935 -7.044 7.792 1.00 0.00 C ATOM 722 O GLU A 47 -3.479 -5.968 7.579 1.00 0.00 O ATOM 723 CB GLU A 47 -2.463 -7.596 10.187 1.00 0.00 C ATOM 724 CG GLU A 47 -2.893 -8.230 11.494 1.00 0.00 C ATOM 725 CD GLU A 47 -4.137 -7.604 12.082 1.00 0.00 C ATOM 726 OE1 GLU A 47 -4.046 -6.471 12.595 1.00 0.00 O ATOM 727 OE2 GLU A 47 -5.199 -8.251 12.057 1.00 0.00 O ATOM 0 H GLU A 47 -2.526 -9.827 9.116 1.00 0.00 H new ATOM 0 HA GLU A 47 -4.393 -7.667 9.243 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -1.450 -7.926 9.957 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -2.423 -6.515 10.321 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -3.071 -9.293 11.333 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -2.079 -8.149 12.214 1.00 0.00 H new ATOM 734 N VAL A 48 -1.955 -7.542 7.017 1.00 0.00 N ATOM 735 CA VAL A 48 -1.505 -6.906 5.770 1.00 0.00 C ATOM 736 C VAL A 48 -2.637 -6.900 4.733 1.00 0.00 C ATOM 737 O VAL A 48 -2.834 -5.898 4.047 1.00 0.00 O ATOM 738 CB VAL A 48 -0.240 -7.616 5.189 1.00 0.00 C ATOM 739 CG1 VAL A 48 0.149 -7.072 3.822 1.00 0.00 C ATOM 740 CG2 VAL A 48 0.945 -7.484 6.130 1.00 0.00 C ATOM 0 H VAL A 48 -1.452 -8.401 7.241 1.00 0.00 H new ATOM 0 HA VAL A 48 -1.232 -5.877 6.002 1.00 0.00 H new ATOM 0 HB VAL A 48 -0.505 -8.668 5.080 1.00 0.00 H new ATOM 0 HG11 VAL A 48 1.033 -7.596 3.460 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -0.674 -7.222 3.123 1.00 0.00 H new ATOM 0 HG13 VAL A 48 0.367 -6.007 3.903 1.00 0.00 H new ATOM 0 HG21 VAL A 48 1.810 -7.988 5.699 1.00 0.00 H new ATOM 0 HG22 VAL A 48 1.176 -6.429 6.278 1.00 0.00 H new ATOM 0 HG23 VAL A 48 0.700 -7.940 7.089 1.00 0.00 H new ATOM 750 N ASP A 49 -3.394 -8.008 4.667 1.00 0.00 N ATOM 751 CA ASP A 49 -4.572 -8.134 3.791 1.00 0.00 C ATOM 752 C ASP A 49 -5.629 -7.075 4.129 1.00 0.00 C ATOM 753 O ASP A 49 -6.234 -6.485 3.233 1.00 0.00 O ATOM 754 CB ASP A 49 -5.177 -9.536 3.940 1.00 0.00 C ATOM 755 CG ASP A 49 -6.309 -9.805 2.963 1.00 0.00 C ATOM 756 OD1 ASP A 49 -6.028 -10.267 1.842 1.00 0.00 O ATOM 757 OD2 ASP A 49 -7.480 -9.570 3.322 1.00 0.00 O ATOM 0 H ASP A 49 -3.206 -8.844 5.221 1.00 0.00 H new ATOM 0 HA ASP A 49 -4.251 -7.978 2.761 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -4.394 -10.280 3.793 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -5.547 -9.659 4.958 1.00 0.00 H new ATOM 762 N GLU A 50 -5.798 -6.815 5.429 1.00 0.00 N ATOM 763 CA GLU A 50 -6.777 -5.848 5.923 1.00 0.00 C ATOM 764 C GLU A 50 -6.355 -4.406 5.657 1.00 0.00 C ATOM 765 O GLU A 50 -7.200 -3.554 5.431 1.00 0.00 O ATOM 766 CB GLU A 50 -7.040 -6.057 7.409 1.00 0.00 C ATOM 767 CG GLU A 50 -7.677 -7.396 7.703 1.00 0.00 C ATOM 768 CD GLU A 50 -8.126 -7.525 9.140 1.00 0.00 C ATOM 769 OE1 GLU A 50 -9.011 -6.757 9.567 1.00 0.00 O ATOM 770 OE2 GLU A 50 -7.607 -8.409 9.849 1.00 0.00 O ATOM 0 H GLU A 50 -5.259 -7.270 6.166 1.00 0.00 H new ATOM 0 HA GLU A 50 -7.700 -6.023 5.370 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -6.100 -5.978 7.955 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -7.689 -5.262 7.775 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -8.534 -7.538 7.045 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -6.965 -8.190 7.476 1.00 0.00 H new ATOM 777 N MET A 51 -5.053 -4.149 5.650 1.00 0.00 N ATOM 778 CA MET A 51 -4.522 -2.826 5.308 1.00 0.00 C ATOM 779 C MET A 51 -4.632 -2.572 3.797 1.00 0.00 C ATOM 780 O MET A 51 -4.829 -1.433 3.368 1.00 0.00 O ATOM 781 CB MET A 51 -3.065 -2.711 5.758 1.00 0.00 C ATOM 782 CG MET A 51 -2.859 -2.794 7.262 1.00 0.00 C ATOM 783 SD MET A 51 -3.222 -1.263 8.135 1.00 0.00 S ATOM 784 CE MET A 51 -1.854 -0.237 7.595 1.00 0.00 C ATOM 0 H MET A 51 -4.338 -4.840 5.878 1.00 0.00 H new ATOM 0 HA MET A 51 -5.113 -2.072 5.828 1.00 0.00 H new ATOM 0 HB2 MET A 51 -2.488 -3.503 5.281 1.00 0.00 H new ATOM 0 HB3 MET A 51 -2.662 -1.763 5.401 1.00 0.00 H new ATOM 0 HG2 MET A 51 -3.491 -3.587 7.662 1.00 0.00 H new ATOM 0 HG3 MET A 51 -1.826 -3.078 7.462 1.00 0.00 H new ATOM 0 HE1 MET A 51 -1.724 0.592 8.291 1.00 0.00 H new ATOM 0 HE2 MET A 51 -0.942 -0.833 7.565 1.00 0.00 H new ATOM 0 HE3 MET A 51 -2.064 0.155 6.600 1.00 0.00 H new ATOM 794 N ILE A 52 -4.513 -3.653 3.004 1.00 0.00 N ATOM 795 CA ILE A 52 -4.684 -3.596 1.550 1.00 0.00 C ATOM 796 C ILE A 52 -6.142 -3.312 1.179 1.00 0.00 C ATOM 797 O ILE A 52 -6.392 -2.436 0.372 1.00 0.00 O ATOM 798 CB ILE A 52 -4.182 -4.912 0.852 1.00 0.00 C ATOM 799 CG1 ILE A 52 -2.648 -5.015 0.912 1.00 0.00 C ATOM 800 CG2 ILE A 52 -4.656 -5.031 -0.601 1.00 0.00 C ATOM 801 CD1 ILE A 52 -1.901 -3.903 0.189 1.00 0.00 C ATOM 0 H ILE A 52 -4.296 -4.585 3.357 1.00 0.00 H new ATOM 0 HA ILE A 52 -4.069 -2.773 1.185 1.00 0.00 H new ATOM 0 HB ILE A 52 -4.622 -5.740 1.408 1.00 0.00 H new ATOM 0 HG12 ILE A 52 -2.340 -5.020 1.957 1.00 0.00 H new ATOM 0 HG13 ILE A 52 -2.346 -5.972 0.486 1.00 0.00 H new ATOM 0 HG21 ILE A 52 -4.279 -5.959 -1.032 1.00 0.00 H new ATOM 0 HG22 ILE A 52 -5.746 -5.034 -0.629 1.00 0.00 H new ATOM 0 HG23 ILE A 52 -4.281 -4.185 -1.177 1.00 0.00 H new ATOM 0 HD11 ILE A 52 -0.827 -4.062 0.287 1.00 0.00 H new ATOM 0 HD12 ILE A 52 -2.173 -3.908 -0.866 1.00 0.00 H new ATOM 0 HD13 ILE A 52 -2.167 -2.941 0.628 1.00 0.00 H new ATOM 813 N ARG A 53 -7.090 -4.019 1.809 1.00 0.00 N ATOM 814 CA ARG A 53 -8.520 -3.875 1.482 1.00 0.00 C ATOM 815 C ARG A 53 -9.093 -2.538 1.974 1.00 0.00 C ATOM 816 O ARG A 53 -10.077 -2.049 1.424 1.00 0.00 O ATOM 817 CB ARG A 53 -9.340 -5.054 2.045 1.00 0.00 C ATOM 818 CG ARG A 53 -9.338 -5.158 3.564 1.00 0.00 C ATOM 819 CD ARG A 53 -10.115 -6.356 4.072 1.00 0.00 C ATOM 820 NE ARG A 53 -11.565 -6.183 3.955 1.00 0.00 N ATOM 821 CZ ARG A 53 -12.467 -7.133 4.238 1.00 0.00 C ATOM 822 NH1 ARG A 53 -12.079 -8.359 4.584 1.00 0.00 N ATOM 823 NH2 ARG A 53 -13.759 -6.851 4.172 1.00 0.00 N ATOM 0 H ARG A 53 -6.896 -4.696 2.547 1.00 0.00 H new ATOM 0 HA ARG A 53 -8.598 -3.885 0.395 1.00 0.00 H new ATOM 0 HB2 ARG A 53 -10.370 -4.960 1.702 1.00 0.00 H new ATOM 0 HB3 ARG A 53 -8.949 -5.983 1.630 1.00 0.00 H new ATOM 0 HG2 ARG A 53 -8.309 -5.222 3.918 1.00 0.00 H new ATOM 0 HG3 ARG A 53 -9.765 -4.248 3.986 1.00 0.00 H new ATOM 0 HD2 ARG A 53 -9.813 -7.242 3.514 1.00 0.00 H new ATOM 0 HD3 ARG A 53 -9.858 -6.534 5.116 1.00 0.00 H new ATOM 0 HE ARG A 53 -11.912 -5.278 3.637 1.00 0.00 H new ATOM 0 HH11 ARG A 53 -11.085 -8.584 4.636 1.00 0.00 H new ATOM 0 HH12 ARG A 53 -12.775 -9.073 4.797 1.00 0.00 H new ATOM 0 HH21 ARG A 53 -14.064 -5.914 3.907 1.00 0.00 H new ATOM 0 HH22 ARG A 53 -14.450 -7.570 4.386 1.00 0.00 H new ATOM 837 N GLU A 54 -8.467 -1.958 3.009 1.00 0.00 N ATOM 838 CA GLU A 54 -8.827 -0.629 3.500 1.00 0.00 C ATOM 839 C GLU A 54 -8.401 0.456 2.519 1.00 0.00 C ATOM 840 O GLU A 54 -9.116 1.439 2.316 1.00 0.00 O ATOM 841 CB GLU A 54 -8.168 -0.366 4.847 1.00 0.00 C ATOM 842 CG GLU A 54 -8.927 -0.904 6.039 1.00 0.00 C ATOM 843 CD GLU A 54 -8.328 -0.419 7.338 1.00 0.00 C ATOM 844 OE1 GLU A 54 -7.336 -1.015 7.802 1.00 0.00 O ATOM 845 OE2 GLU A 54 -8.839 0.569 7.891 1.00 0.00 O ATOM 0 H GLU A 54 -7.703 -2.397 3.523 1.00 0.00 H new ATOM 0 HA GLU A 54 -9.911 -0.602 3.607 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -7.171 -0.806 4.840 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -8.041 0.710 4.970 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -9.970 -0.593 5.979 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -8.918 -1.994 6.017 1.00 0.00 H new ATOM 852 N ALA A 55 -7.233 0.264 1.916 1.00 0.00 N ATOM 853 CA ALA A 55 -6.683 1.219 0.964 1.00 0.00 C ATOM 854 C ALA A 55 -7.231 0.998 -0.445 1.00 0.00 C ATOM 855 O ALA A 55 -7.161 1.890 -1.285 1.00 0.00 O ATOM 856 CB ALA A 55 -5.166 1.144 0.981 1.00 0.00 C ATOM 0 H ALA A 55 -6.644 -0.554 2.073 1.00 0.00 H new ATOM 0 HA ALA A 55 -6.992 2.219 1.267 1.00 0.00 H new ATOM 0 HB1 ALA A 55 -4.758 1.860 0.267 1.00 0.00 H new ATOM 0 HB2 ALA A 55 -4.801 1.380 1.981 1.00 0.00 H new ATOM 0 HB3 ALA A 55 -4.848 0.138 0.707 1.00 0.00 H new ATOM 862 N ASP A 56 -7.788 -0.185 -0.687 1.00 0.00 N ATOM 863 CA ASP A 56 -8.372 -0.508 -1.968 1.00 0.00 C ATOM 864 C ASP A 56 -9.816 -0.031 -1.996 1.00 0.00 C ATOM 865 O ASP A 56 -10.674 -0.502 -1.243 1.00 0.00 O ATOM 866 CB ASP A 56 -8.293 -2.017 -2.246 1.00 0.00 C ATOM 867 CG ASP A 56 -8.420 -2.358 -3.719 1.00 0.00 C ATOM 868 OD1 ASP A 56 -9.190 -1.731 -4.422 1.00 0.00 O ATOM 869 OD2 ASP A 56 -7.757 -3.264 -4.193 1.00 0.00 O ATOM 0 H ASP A 56 -7.843 -0.937 0.000 1.00 0.00 H new ATOM 0 HA ASP A 56 -7.809 -0.001 -2.752 1.00 0.00 H new ATOM 0 HB2 ASP A 56 -7.344 -2.400 -1.871 1.00 0.00 H new ATOM 0 HB3 ASP A 56 -9.083 -2.524 -1.692 1.00 0.00 H new ATOM 874 N ILE A 57 -10.052 0.919 -2.870 1.00 0.00 N ATOM 875 CA ILE A 57 -11.349 1.527 -3.069 1.00 0.00 C ATOM 876 C ILE A 57 -12.256 0.628 -3.938 1.00 0.00 C ATOM 877 O ILE A 57 -13.449 0.522 -3.683 1.00 0.00 O ATOM 878 CB ILE A 57 -11.171 2.938 -3.711 1.00 0.00 C ATOM 879 CG1 ILE A 57 -10.318 3.838 -2.794 1.00 0.00 C ATOM 880 CG2 ILE A 57 -12.513 3.610 -3.997 1.00 0.00 C ATOM 881 CD1 ILE A 57 -9.945 5.176 -3.405 1.00 0.00 C ATOM 0 H ILE A 57 -9.329 1.301 -3.479 1.00 0.00 H new ATOM 0 HA ILE A 57 -11.839 1.640 -2.102 1.00 0.00 H new ATOM 0 HB ILE A 57 -10.660 2.799 -4.664 1.00 0.00 H new ATOM 0 HG12 ILE A 57 -10.864 4.014 -1.867 1.00 0.00 H new ATOM 0 HG13 ILE A 57 -9.405 3.305 -2.529 1.00 0.00 H new ATOM 0 HG21 ILE A 57 -12.342 4.590 -4.443 1.00 0.00 H new ATOM 0 HG22 ILE A 57 -13.089 2.993 -4.686 1.00 0.00 H new ATOM 0 HG23 ILE A 57 -13.067 3.728 -3.066 1.00 0.00 H new ATOM 0 HD11 ILE A 57 -9.346 5.746 -2.695 1.00 0.00 H new ATOM 0 HD12 ILE A 57 -9.369 5.012 -4.316 1.00 0.00 H new ATOM 0 HD13 ILE A 57 -10.851 5.732 -3.644 1.00 0.00 H new ATOM 893 N ASP A 58 -11.672 -0.055 -4.930 1.00 0.00 N ATOM 894 CA ASP A 58 -12.462 -0.765 -5.943 1.00 0.00 C ATOM 895 C ASP A 58 -12.578 -2.286 -5.698 1.00 0.00 C ATOM 896 O ASP A 58 -13.404 -2.949 -6.337 1.00 0.00 O ATOM 897 CB ASP A 58 -11.846 -0.509 -7.345 1.00 0.00 C ATOM 898 CG ASP A 58 -10.380 -0.949 -7.481 1.00 0.00 C ATOM 899 OD1 ASP A 58 -10.054 -2.057 -7.102 1.00 0.00 O ATOM 900 OD2 ASP A 58 -9.539 -0.182 -7.964 1.00 0.00 O ATOM 0 H ASP A 58 -10.662 -0.131 -5.053 1.00 0.00 H new ATOM 0 HA ASP A 58 -13.476 -0.369 -5.879 1.00 0.00 H new ATOM 0 HB2 ASP A 58 -12.442 -1.034 -8.092 1.00 0.00 H new ATOM 0 HB3 ASP A 58 -11.916 0.555 -7.571 1.00 0.00 H new ATOM 905 N GLY A 59 -11.766 -2.823 -4.777 1.00 0.00 N ATOM 906 CA GLY A 59 -11.716 -4.264 -4.507 1.00 0.00 C ATOM 907 C GLY A 59 -11.086 -5.113 -5.627 1.00 0.00 C ATOM 908 O GLY A 59 -11.756 -5.994 -6.175 1.00 0.00 O ATOM 0 H GLY A 59 -11.129 -2.273 -4.201 1.00 0.00 H new ATOM 0 HA2 GLY A 59 -11.154 -4.427 -3.588 1.00 0.00 H new ATOM 0 HA3 GLY A 59 -12.730 -4.621 -4.328 1.00 0.00 H new ATOM 912 N ASP A 60 -9.812 -4.853 -5.981 1.00 0.00 N ATOM 913 CA ASP A 60 -9.098 -5.691 -6.981 1.00 0.00 C ATOM 914 C ASP A 60 -7.917 -6.450 -6.356 1.00 0.00 C ATOM 915 O ASP A 60 -7.394 -7.398 -6.958 1.00 0.00 O ATOM 916 CB ASP A 60 -8.619 -4.880 -8.231 1.00 0.00 C ATOM 917 CG ASP A 60 -7.750 -3.649 -7.949 1.00 0.00 C ATOM 918 OD1 ASP A 60 -7.091 -3.593 -6.936 1.00 0.00 O ATOM 919 OD2 ASP A 60 -7.783 -2.686 -8.723 1.00 0.00 O ATOM 0 H ASP A 60 -9.259 -4.085 -5.601 1.00 0.00 H new ATOM 0 HA ASP A 60 -9.833 -6.418 -7.328 1.00 0.00 H new ATOM 0 HB2 ASP A 60 -8.059 -5.552 -8.881 1.00 0.00 H new ATOM 0 HB3 ASP A 60 -9.499 -4.558 -8.788 1.00 0.00 H new ATOM 924 N GLY A 61 -7.503 -6.035 -5.164 1.00 0.00 N ATOM 925 CA GLY A 61 -6.389 -6.668 -4.480 1.00 0.00 C ATOM 926 C GLY A 61 -5.116 -5.829 -4.496 1.00 0.00 C ATOM 927 O GLY A 61 -4.158 -6.149 -3.802 1.00 0.00 O ATOM 0 H GLY A 61 -7.926 -5.260 -4.653 1.00 0.00 H new ATOM 0 HA2 GLY A 61 -6.672 -6.867 -3.446 1.00 0.00 H new ATOM 0 HA3 GLY A 61 -6.186 -7.632 -4.946 1.00 0.00 H new ATOM 931 N GLN A 62 -5.094 -4.758 -5.286 1.00 0.00 N ATOM 932 CA GLN A 62 -3.951 -3.858 -5.328 1.00 0.00 C ATOM 933 C GLN A 62 -4.381 -2.420 -5.085 1.00 0.00 C ATOM 934 O GLN A 62 -5.524 -2.027 -5.328 1.00 0.00 O ATOM 935 CB GLN A 62 -3.191 -3.928 -6.657 1.00 0.00 C ATOM 936 CG GLN A 62 -2.623 -5.297 -6.996 1.00 0.00 C ATOM 937 CD GLN A 62 -1.532 -5.222 -8.039 1.00 0.00 C ATOM 938 OE1 GLN A 62 -0.348 -5.155 -7.711 1.00 0.00 O ATOM 939 NE2 GLN A 62 -1.925 -5.180 -9.297 1.00 0.00 N ATOM 0 H GLN A 62 -5.859 -4.494 -5.907 1.00 0.00 H new ATOM 0 HA GLN A 62 -3.281 -4.188 -4.534 1.00 0.00 H new ATOM 0 HB2 GLN A 62 -3.861 -3.620 -7.459 1.00 0.00 H new ATOM 0 HB3 GLN A 62 -2.373 -3.208 -6.630 1.00 0.00 H new ATOM 0 HG2 GLN A 62 -2.227 -5.758 -6.091 1.00 0.00 H new ATOM 0 HG3 GLN A 62 -3.425 -5.941 -7.357 1.00 0.00 H new ATOM 0 HE21 GLN A 62 -2.918 -5.239 -9.523 1.00 0.00 H new ATOM 0 HE22 GLN A 62 -1.236 -5.089 -10.044 1.00 0.00 H new ATOM 948 N VAL A 63 -3.431 -1.632 -4.652 1.00 0.00 N ATOM 949 CA VAL A 63 -3.679 -0.281 -4.228 1.00 0.00 C ATOM 950 C VAL A 63 -2.986 0.643 -5.207 1.00 0.00 C ATOM 951 O VAL A 63 -1.761 0.721 -5.234 1.00 0.00 O ATOM 952 CB VAL A 63 -3.161 -0.033 -2.783 1.00 0.00 C ATOM 953 CG1 VAL A 63 -3.471 1.380 -2.319 1.00 0.00 C ATOM 954 CG2 VAL A 63 -3.746 -1.041 -1.800 1.00 0.00 C ATOM 0 H VAL A 63 -2.453 -1.915 -4.584 1.00 0.00 H new ATOM 0 HA VAL A 63 -4.752 -0.092 -4.214 1.00 0.00 H new ATOM 0 HB VAL A 63 -2.079 -0.162 -2.808 1.00 0.00 H new ATOM 0 HG11 VAL A 63 -3.096 1.521 -1.305 1.00 0.00 H new ATOM 0 HG12 VAL A 63 -2.991 2.096 -2.986 1.00 0.00 H new ATOM 0 HG13 VAL A 63 -4.549 1.539 -2.332 1.00 0.00 H new ATOM 0 HG21 VAL A 63 -3.363 -0.838 -0.800 1.00 0.00 H new ATOM 0 HG22 VAL A 63 -4.833 -0.957 -1.796 1.00 0.00 H new ATOM 0 HG23 VAL A 63 -3.461 -2.049 -2.100 1.00 0.00 H new ATOM 964 N ASN A 64 -3.771 1.309 -6.037 1.00 0.00 N ATOM 965 CA ASN A 64 -3.221 2.202 -7.055 1.00 0.00 C ATOM 966 C ASN A 64 -2.772 3.512 -6.400 1.00 0.00 C ATOM 967 O ASN A 64 -2.812 3.650 -5.170 1.00 0.00 O ATOM 968 CB ASN A 64 -4.249 2.541 -8.148 1.00 0.00 C ATOM 969 CG ASN A 64 -5.185 1.419 -8.570 1.00 0.00 C ATOM 970 OD1 ASN A 64 -4.876 0.238 -8.490 1.00 0.00 O ATOM 971 ND2 ASN A 64 -6.357 1.801 -9.031 1.00 0.00 N ATOM 0 H ASN A 64 -4.789 1.252 -6.030 1.00 0.00 H new ATOM 0 HA ASN A 64 -2.381 1.683 -7.517 1.00 0.00 H new ATOM 0 HB2 ASN A 64 -4.855 3.378 -7.799 1.00 0.00 H new ATOM 0 HB3 ASN A 64 -3.709 2.885 -9.030 1.00 0.00 H new ATOM 0 HD21 ASN A 64 -7.038 1.104 -9.334 1.00 0.00 H new ATOM 0 HD22 ASN A 64 -6.585 2.794 -9.085 1.00 0.00 H new ATOM 978 N TYR A 65 -2.381 4.481 -7.218 1.00 0.00 N ATOM 979 CA TYR A 65 -1.993 5.795 -6.715 1.00 0.00 C ATOM 980 C TYR A 65 -3.202 6.504 -6.087 1.00 0.00 C ATOM 981 O TYR A 65 -3.131 6.966 -4.951 1.00 0.00 O ATOM 982 CB TYR A 65 -1.376 6.645 -7.842 1.00 0.00 C ATOM 983 CG TYR A 65 -1.250 8.107 -7.479 1.00 0.00 C ATOM 984 CD1 TYR A 65 -0.303 8.535 -6.561 1.00 0.00 C ATOM 985 CD2 TYR A 65 -2.124 9.044 -8.016 1.00 0.00 C ATOM 986 CE1 TYR A 65 -0.228 9.856 -6.187 1.00 0.00 C ATOM 987 CE2 TYR A 65 -2.050 10.373 -7.656 1.00 0.00 C ATOM 988 CZ TYR A 65 -1.105 10.773 -6.738 1.00 0.00 C ATOM 989 OH TYR A 65 -1.052 12.090 -6.353 1.00 0.00 O ATOM 0 H TYR A 65 -2.324 4.383 -8.232 1.00 0.00 H new ATOM 0 HA TYR A 65 -1.236 5.664 -5.941 1.00 0.00 H new ATOM 0 HB2 TYR A 65 -0.390 6.251 -8.088 1.00 0.00 H new ATOM 0 HB3 TYR A 65 -1.989 6.551 -8.738 1.00 0.00 H new ATOM 0 HD1 TYR A 65 0.385 7.821 -6.134 1.00 0.00 H new ATOM 0 HD2 TYR A 65 -2.873 8.727 -8.726 1.00 0.00 H new ATOM 0 HE1 TYR A 65 0.511 10.176 -5.467 1.00 0.00 H new ATOM 0 HE2 TYR A 65 -2.727 11.094 -8.090 1.00 0.00 H new ATOM 0 HH TYR A 65 -1.735 12.600 -6.836 1.00 0.00 H new ATOM 999 N GLU A 66 -4.300 6.550 -6.844 1.00 0.00 N ATOM 1000 CA GLU A 66 -5.571 7.156 -6.423 1.00 0.00 C ATOM 1001 C GLU A 66 -6.142 6.501 -5.155 1.00 0.00 C ATOM 1002 O GLU A 66 -6.726 7.176 -4.310 1.00 0.00 O ATOM 1003 CB GLU A 66 -6.596 7.059 -7.571 1.00 0.00 C ATOM 1004 CG GLU A 66 -6.633 5.686 -8.251 1.00 0.00 C ATOM 1005 CD GLU A 66 -5.948 5.667 -9.607 1.00 0.00 C ATOM 1006 OE1 GLU A 66 -4.702 5.704 -9.646 1.00 0.00 O ATOM 1007 OE2 GLU A 66 -6.649 5.621 -10.635 1.00 0.00 O ATOM 0 H GLU A 66 -4.334 6.160 -7.786 1.00 0.00 H new ATOM 0 HA GLU A 66 -5.372 8.201 -6.184 1.00 0.00 H new ATOM 0 HB2 GLU A 66 -7.588 7.288 -7.181 1.00 0.00 H new ATOM 0 HB3 GLU A 66 -6.364 7.818 -8.318 1.00 0.00 H new ATOM 0 HG2 GLU A 66 -6.155 4.953 -7.600 1.00 0.00 H new ATOM 0 HG3 GLU A 66 -7.671 5.376 -8.372 1.00 0.00 H new ATOM 1014 N GLU A 67 -5.916 5.197 -5.025 1.00 0.00 N ATOM 1015 CA GLU A 67 -6.428 4.411 -3.915 1.00 0.00 C ATOM 1016 C GLU A 67 -5.624 4.649 -2.640 1.00 0.00 C ATOM 1017 O GLU A 67 -6.192 4.720 -1.546 1.00 0.00 O ATOM 1018 CB GLU A 67 -6.428 2.938 -4.314 1.00 0.00 C ATOM 1019 CG GLU A 67 -7.441 2.639 -5.397 1.00 0.00 C ATOM 1020 CD GLU A 67 -7.667 1.170 -5.615 1.00 0.00 C ATOM 1021 OE1 GLU A 67 -6.751 0.437 -6.007 1.00 0.00 O ATOM 1022 OE2 GLU A 67 -8.782 0.740 -5.414 1.00 0.00 O ATOM 0 H GLU A 67 -5.368 4.655 -5.694 1.00 0.00 H new ATOM 0 HA GLU A 67 -7.449 4.723 -3.695 1.00 0.00 H new ATOM 0 HB2 GLU A 67 -5.434 2.658 -4.662 1.00 0.00 H new ATOM 0 HB3 GLU A 67 -6.644 2.326 -3.438 1.00 0.00 H new ATOM 0 HG2 GLU A 67 -8.389 3.110 -5.137 1.00 0.00 H new ATOM 0 HG3 GLU A 67 -7.107 3.090 -6.331 1.00 0.00 H new ATOM 1029 N PHE A 68 -4.310 4.820 -2.802 1.00 0.00 N ATOM 1030 CA PHE A 68 -3.411 5.085 -1.687 1.00 0.00 C ATOM 1031 C PHE A 68 -3.645 6.485 -1.125 1.00 0.00 C ATOM 1032 O PHE A 68 -3.759 6.637 0.081 1.00 0.00 O ATOM 1033 CB PHE A 68 -1.953 4.911 -2.138 1.00 0.00 C ATOM 1034 CG PHE A 68 -0.935 5.009 -1.035 1.00 0.00 C ATOM 1035 CD1 PHE A 68 -0.848 4.026 -0.061 1.00 0.00 C ATOM 1036 CD2 PHE A 68 -0.051 6.071 -0.988 1.00 0.00 C ATOM 1037 CE1 PHE A 68 0.099 4.107 0.938 1.00 0.00 C ATOM 1038 CE2 PHE A 68 0.895 6.160 0.010 1.00 0.00 C ATOM 1039 CZ PHE A 68 0.973 5.176 0.971 1.00 0.00 C ATOM 0 H PHE A 68 -3.845 4.778 -3.709 1.00 0.00 H new ATOM 0 HA PHE A 68 -3.617 4.369 -0.891 1.00 0.00 H new ATOM 0 HB2 PHE A 68 -1.851 3.940 -2.622 1.00 0.00 H new ATOM 0 HB3 PHE A 68 -1.727 5.667 -2.890 1.00 0.00 H new ATOM 0 HD1 PHE A 68 -1.529 3.188 -0.085 1.00 0.00 H new ATOM 0 HD2 PHE A 68 -0.103 6.841 -1.743 1.00 0.00 H new ATOM 0 HE1 PHE A 68 0.157 3.337 1.693 1.00 0.00 H new ATOM 0 HE2 PHE A 68 1.574 6.999 0.039 1.00 0.00 H new ATOM 0 HZ PHE A 68 1.718 5.240 1.750 1.00 0.00 H new ATOM 1049 N VAL A 69 -3.773 7.473 -2.016 1.00 0.00 N ATOM 1050 CA VAL A 69 -3.935 8.885 -1.636 1.00 0.00 C ATOM 1051 C VAL A 69 -5.230 9.122 -0.873 1.00 0.00 C ATOM 1052 O VAL A 69 -5.204 9.736 0.190 1.00 0.00 O ATOM 1053 CB VAL A 69 -3.863 9.814 -2.883 1.00 0.00 C ATOM 1054 CG1 VAL A 69 -4.275 11.250 -2.571 1.00 0.00 C ATOM 1055 CG2 VAL A 69 -2.460 9.813 -3.444 1.00 0.00 C ATOM 0 H VAL A 69 -3.768 7.319 -3.024 1.00 0.00 H new ATOM 0 HA VAL A 69 -3.107 9.132 -0.971 1.00 0.00 H new ATOM 0 HB VAL A 69 -4.568 9.418 -3.614 1.00 0.00 H new ATOM 0 HG11 VAL A 69 -4.206 11.853 -3.476 1.00 0.00 H new ATOM 0 HG12 VAL A 69 -5.301 11.263 -2.204 1.00 0.00 H new ATOM 0 HG13 VAL A 69 -3.612 11.661 -1.809 1.00 0.00 H new ATOM 0 HG21 VAL A 69 -2.417 10.465 -4.316 1.00 0.00 H new ATOM 0 HG22 VAL A 69 -1.765 10.174 -2.686 1.00 0.00 H new ATOM 0 HG23 VAL A 69 -2.185 8.799 -3.735 1.00 0.00 H new ATOM 1065 N GLN A 70 -6.337 8.581 -1.381 1.00 0.00 N ATOM 1066 CA GLN A 70 -7.648 8.797 -0.773 1.00 0.00 C ATOM 1067 C GLN A 70 -7.777 8.104 0.582 1.00 0.00 C ATOM 1068 O GLN A 70 -8.566 8.526 1.419 1.00 0.00 O ATOM 1069 CB GLN A 70 -8.756 8.330 -1.707 1.00 0.00 C ATOM 1070 CG GLN A 70 -8.898 9.171 -2.973 1.00 0.00 C ATOM 1071 CD GLN A 70 -9.256 10.630 -2.716 1.00 0.00 C ATOM 1072 OE1 GLN A 70 -10.064 10.889 -1.697 1.00 0.00 O flip ATOM 1073 NE2 GLN A 70 -8.837 11.514 -3.461 1.00 0.00 N flip ATOM 0 H GLN A 70 -6.351 7.990 -2.212 1.00 0.00 H new ATOM 0 HA GLN A 70 -7.748 9.869 -0.605 1.00 0.00 H new ATOM 0 HB2 GLN A 70 -8.566 7.295 -1.991 1.00 0.00 H new ATOM 0 HB3 GLN A 70 -9.702 8.344 -1.166 1.00 0.00 H new ATOM 0 HG2 GLN A 70 -7.962 9.131 -3.530 1.00 0.00 H new ATOM 0 HG3 GLN A 70 -9.665 8.726 -3.607 1.00 0.00 H new ATOM 0 HE21 GLN A 70 -8.217 11.277 -4.235 1.00 0.00 H new ATOM 0 HE22 GLN A 70 -9.110 12.484 -3.305 1.00 0.00 H new ATOM 1082 N HIS A 71 -6.984 7.056 0.802 1.00 0.00 N ATOM 1083 CA HIS A 71 -6.949 6.388 2.092 1.00 0.00 C ATOM 1084 C HIS A 71 -6.012 7.125 3.070 1.00 0.00 C ATOM 1085 O HIS A 71 -6.277 7.149 4.261 1.00 0.00 O ATOM 1086 CB HIS A 71 -6.532 4.915 1.922 1.00 0.00 C ATOM 1087 CG HIS A 71 -6.577 4.122 3.195 1.00 0.00 C ATOM 1088 ND1 HIS A 71 -5.583 3.670 3.990 1.00 0.00 N flip ATOM 1089 CD2 HIS A 71 -7.753 3.778 3.821 1.00 0.00 C flip ATOM 1090 CE1 HIS A 71 -6.171 3.074 5.067 1.00 0.00 C flip ATOM 1091 NE2 HIS A 71 -7.478 3.154 4.945 1.00 0.00 N flip ATOM 0 H HIS A 71 -6.360 6.656 0.102 1.00 0.00 H new ATOM 0 HA HIS A 71 -7.952 6.410 2.519 1.00 0.00 H new ATOM 0 HB2 HIS A 71 -7.186 4.444 1.188 1.00 0.00 H new ATOM 0 HB3 HIS A 71 -5.521 4.878 1.517 1.00 0.00 H new ATOM 0 HD2 HIS A 71 -8.745 3.987 3.448 1.00 0.00 H new ATOM 0 HE1 HIS A 71 -5.646 2.610 5.889 1.00 0.00 H new ATOM 0 HE2 HIS A 71 -8.162 2.793 5.610 1.00 0.00 H new ATOM 1100 N MET A 72 -4.936 7.713 2.557 1.00 0.00 N ATOM 1101 CA MET A 72 -3.916 8.361 3.392 1.00 0.00 C ATOM 1102 C MET A 72 -4.366 9.720 3.924 1.00 0.00 C ATOM 1103 O MET A 72 -4.093 10.055 5.075 1.00 0.00 O ATOM 1104 CB MET A 72 -2.608 8.514 2.608 1.00 0.00 C ATOM 1105 CG MET A 72 -1.802 7.229 2.497 1.00 0.00 C ATOM 1106 SD MET A 72 -0.921 6.792 4.008 1.00 0.00 S ATOM 1107 CE MET A 72 0.579 7.753 3.805 1.00 0.00 C ATOM 0 H MET A 72 -4.742 7.757 1.557 1.00 0.00 H new ATOM 0 HA MET A 72 -3.756 7.714 4.255 1.00 0.00 H new ATOM 0 HB2 MET A 72 -2.837 8.875 1.605 1.00 0.00 H new ATOM 0 HB3 MET A 72 -1.994 9.276 3.089 1.00 0.00 H new ATOM 0 HG2 MET A 72 -2.472 6.412 2.229 1.00 0.00 H new ATOM 0 HG3 MET A 72 -1.083 7.331 1.684 1.00 0.00 H new ATOM 0 HE1 MET A 72 1.233 7.592 4.662 1.00 0.00 H new ATOM 0 HE2 MET A 72 1.090 7.441 2.894 1.00 0.00 H new ATOM 0 HE3 MET A 72 0.327 8.811 3.736 1.00 0.00 H new ATOM 1117 N THR A 73 -5.075 10.486 3.098 1.00 0.00 N ATOM 1118 CA THR A 73 -5.483 11.834 3.472 1.00 0.00 C ATOM 1119 C THR A 73 -6.808 11.851 4.246 1.00 0.00 C ATOM 1120 O THR A 73 -7.046 12.761 5.043 1.00 0.00 O ATOM 1121 CB THR A 73 -5.583 12.753 2.236 1.00 0.00 C ATOM 1122 OG1 THR A 73 -6.454 12.177 1.257 1.00 0.00 O ATOM 1123 CG2 THR A 73 -4.213 12.991 1.621 1.00 0.00 C ATOM 0 H THR A 73 -5.377 10.195 2.168 1.00 0.00 H new ATOM 0 HA THR A 73 -4.706 12.216 4.135 1.00 0.00 H new ATOM 0 HB THR A 73 -5.989 13.710 2.563 1.00 0.00 H new ATOM 0 HG1 THR A 73 -5.994 11.440 0.804 1.00 0.00 H new ATOM 0 HG21 THR A 73 -4.312 13.642 0.752 1.00 0.00 H new ATOM 0 HG22 THR A 73 -3.561 13.464 2.356 1.00 0.00 H new ATOM 0 HG23 THR A 73 -3.782 12.038 1.314 1.00 0.00 H new