USER MOD reduce.3.24.130724 H: found=0, std=0, add=425, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 342 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 32 TYR OH : rot -25:sc= 0.0305 USER MOD Set 1.2: A 63 ASN :FLIP amide:sc= 0.0279 F(o=-0.55,f=0.058) USER MOD Single : A 22 LYS NZ :NH3+ -152:sc= -0.111 (180deg=-0.609) USER MOD Single : A 24 LYS NZ :NH3+ -149:sc= -0.0118 (180deg=-0.388) USER MOD Single : A 25 ASN : amide:sc= 0 K(o=0,f=-1.3) USER MOD Single : A 26 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0783) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 180:sc= -3.35! USER MOD Single : A 45 THR OG1 : rot 180:sc= 0.105 USER MOD Single : A 50 GLN : amide:sc= -0.34 K(o=-0.34,f=-3.1!) USER MOD Single : A 51 HIS :FLIP no HD1:sc= -2.46 F(o=-3.2!,f=-2.5) USER MOD Single : A 54 ASN : amide:sc= -1.91! C(o=-1.9!,f=-3.2!) USER MOD Single : A 55 CYS SG : rot 46:sc= 1.1 USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD Single : A 60 HIS :FLIP no HD1:sc= -0.263 F(o=-0.88,f=-0.26) USER MOD ----------------------------------------------------------------- ATOM 161 N GLU A 15 -8.748 -5.754 11.032 1.00 0.00 N ATOM 162 CA GLU A 15 -8.797 -4.504 10.294 1.00 0.00 C ATOM 163 C GLU A 15 -7.430 -3.816 10.324 1.00 0.00 C ATOM 164 O GLU A 15 -6.880 -3.569 11.396 1.00 0.00 O ATOM 165 CB GLU A 15 -9.886 -3.583 10.846 1.00 0.00 C ATOM 166 CG GLU A 15 -11.238 -3.881 10.196 1.00 0.00 C ATOM 167 CD GLU A 15 -12.357 -3.902 11.240 1.00 0.00 C ATOM 168 OE1 GLU A 15 -12.557 -4.982 11.835 1.00 0.00 O ATOM 169 OE2 GLU A 15 -12.986 -2.835 11.417 1.00 0.00 O ATOM 0 HA GLU A 15 -9.048 -4.727 9.257 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -9.962 -3.710 11.926 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -9.613 -2.543 10.666 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -11.456 -3.127 9.440 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -11.195 -4.843 9.684 1.00 0.00 H new ATOM 174 N VAL A 16 -6.923 -3.526 9.135 1.00 0.00 N ATOM 175 CA VAL A 16 -5.631 -2.873 9.013 1.00 0.00 C ATOM 176 C VAL A 16 -5.639 -1.580 9.831 1.00 0.00 C ATOM 177 O VAL A 16 -6.446 -0.687 9.581 1.00 0.00 O ATOM 178 CB VAL A 16 -5.298 -2.643 7.536 1.00 0.00 C ATOM 179 CG1 VAL A 16 -4.258 -1.533 7.375 1.00 0.00 C ATOM 180 CG2 VAL A 16 -4.828 -3.937 6.872 1.00 0.00 C ATOM 0 H VAL A 16 -7.383 -3.731 8.248 1.00 0.00 H new ATOM 0 HA VAL A 16 -4.842 -3.509 9.416 1.00 0.00 H new ATOM 0 HB VAL A 16 -6.210 -2.322 7.033 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -4.039 -1.390 6.317 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -4.648 -0.605 7.794 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -3.344 -1.812 7.900 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -4.598 -3.745 5.824 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -3.935 -4.302 7.379 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -5.616 -4.687 6.939 1.00 0.00 H new ATOM 190 N GLU A 17 -4.729 -1.521 10.794 1.00 0.00 N ATOM 191 CA GLU A 17 -4.622 -0.354 11.651 1.00 0.00 C ATOM 192 C GLU A 17 -3.848 0.758 10.938 1.00 0.00 C ATOM 193 O GLU A 17 -4.318 1.892 10.858 1.00 0.00 O ATOM 194 CB GLU A 17 -3.963 -0.712 12.985 1.00 0.00 C ATOM 195 CG GLU A 17 -3.421 0.538 13.682 1.00 0.00 C ATOM 196 CD GLU A 17 -2.928 0.208 15.092 1.00 0.00 C ATOM 197 OE1 GLU A 17 -3.619 -0.586 15.765 1.00 0.00 O ATOM 198 OE2 GLU A 17 -1.869 0.759 15.465 1.00 0.00 O ATOM 0 H GLU A 17 -4.060 -2.263 10.998 1.00 0.00 H new ATOM 0 HA GLU A 17 -5.627 0.009 11.866 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -4.688 -1.208 13.631 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -3.151 -1.419 12.815 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -2.604 0.960 13.097 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -4.201 1.297 13.734 1.00 0.00 H new ATOM 203 N ARG A 18 -2.676 0.394 10.440 1.00 0.00 N ATOM 204 CA ARG A 18 -1.834 1.346 9.738 1.00 0.00 C ATOM 205 C ARG A 18 -0.514 0.689 9.330 1.00 0.00 C ATOM 206 O ARG A 18 -0.167 -0.379 9.833 1.00 0.00 O ATOM 207 CB ARG A 18 -1.538 2.569 10.609 1.00 0.00 C ATOM 208 CG ARG A 18 -0.335 2.314 11.520 1.00 0.00 C ATOM 209 CD ARG A 18 -0.075 3.515 12.432 1.00 0.00 C ATOM 210 NE ARG A 18 -1.201 3.688 13.376 1.00 0.00 N ATOM 211 CZ ARG A 18 -1.424 4.803 14.084 1.00 0.00 C ATOM 212 NH1 ARG A 18 -0.599 5.852 13.959 1.00 0.00 N ATOM 213 NH2 ARG A 18 -2.471 4.870 14.918 1.00 0.00 N ATOM 0 H ARG A 18 -2.290 -0.548 10.509 1.00 0.00 H new ATOM 0 HA ARG A 18 -2.373 1.670 8.848 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -1.342 3.433 9.974 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -2.412 2.810 11.214 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -0.514 1.425 12.125 1.00 0.00 H new ATOM 0 HG3 ARG A 18 0.549 2.114 10.914 1.00 0.00 H new ATOM 0 HD2 ARG A 18 0.853 3.368 12.984 1.00 0.00 H new ATOM 0 HD3 ARG A 18 0.049 4.417 11.833 1.00 0.00 H new ATOM 0 HE ARG A 18 -1.848 2.909 13.495 1.00 0.00 H new ATOM 0 HH11 ARG A 18 0.198 5.801 13.325 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -0.769 6.701 14.498 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -3.099 4.072 15.014 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -2.640 5.719 15.457 1.00 0.00 H new ATOM 224 N ILE A 19 0.187 1.352 8.422 1.00 0.00 N ATOM 225 CA ILE A 19 1.461 0.846 7.942 1.00 0.00 C ATOM 226 C ILE A 19 2.592 1.442 8.782 1.00 0.00 C ATOM 227 O ILE A 19 2.624 2.648 9.019 1.00 0.00 O ATOM 228 CB ILE A 19 1.608 1.102 6.441 1.00 0.00 C ATOM 229 CG1 ILE A 19 0.287 0.854 5.710 1.00 0.00 C ATOM 230 CG2 ILE A 19 2.753 0.276 5.852 1.00 0.00 C ATOM 231 CD1 ILE A 19 0.011 -0.645 5.572 1.00 0.00 C ATOM 0 H ILE A 19 -0.104 2.237 8.006 1.00 0.00 H new ATOM 0 HA ILE A 19 1.511 -0.236 8.063 1.00 0.00 H new ATOM 0 HB ILE A 19 1.863 2.152 6.298 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -0.529 1.329 6.254 1.00 0.00 H new ATOM 0 HG13 ILE A 19 0.322 1.314 4.722 1.00 0.00 H new ATOM 0 HG21 ILE A 19 2.835 0.477 4.784 1.00 0.00 H new ATOM 0 HG22 ILE A 19 3.687 0.546 6.345 1.00 0.00 H new ATOM 0 HG23 ILE A 19 2.554 -0.784 6.007 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -0.934 -0.794 5.049 1.00 0.00 H new ATOM 0 HD12 ILE A 19 0.817 -1.113 5.006 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -0.047 -1.097 6.562 1.00 0.00 H new ATOM 242 N VAL A 20 3.493 0.570 9.209 1.00 0.00 N ATOM 243 CA VAL A 20 4.623 0.995 10.017 1.00 0.00 C ATOM 244 C VAL A 20 5.914 0.817 9.215 1.00 0.00 C ATOM 245 O VAL A 20 6.959 1.348 9.588 1.00 0.00 O ATOM 246 CB VAL A 20 4.634 0.233 11.344 1.00 0.00 C ATOM 247 CG1 VAL A 20 4.487 1.191 12.527 1.00 0.00 C ATOM 248 CG2 VAL A 20 3.543 -0.839 11.369 1.00 0.00 C ATOM 0 H VAL A 20 3.463 -0.430 9.010 1.00 0.00 H new ATOM 0 HA VAL A 20 4.538 2.053 10.266 1.00 0.00 H new ATOM 0 HB VAL A 20 5.598 -0.267 11.435 1.00 0.00 H new ATOM 0 HG11 VAL A 20 4.498 0.624 13.458 1.00 0.00 H new ATOM 0 HG12 VAL A 20 5.314 1.901 12.525 1.00 0.00 H new ATOM 0 HG13 VAL A 20 3.544 1.732 12.442 1.00 0.00 H new ATOM 0 HG21 VAL A 20 3.572 -1.366 12.323 1.00 0.00 H new ATOM 0 HG22 VAL A 20 2.568 -0.369 11.244 1.00 0.00 H new ATOM 0 HG23 VAL A 20 3.710 -1.548 10.558 1.00 0.00 H new ATOM 258 N ASP A 21 5.799 0.068 8.128 1.00 0.00 N ATOM 259 CA ASP A 21 6.944 -0.187 7.270 1.00 0.00 C ATOM 260 C ASP A 21 6.470 -0.859 5.980 1.00 0.00 C ATOM 261 O ASP A 21 5.319 -1.282 5.883 1.00 0.00 O ATOM 262 CB ASP A 21 7.944 -1.123 7.951 1.00 0.00 C ATOM 263 CG ASP A 21 9.396 -0.958 7.497 1.00 0.00 C ATOM 264 OD1 ASP A 21 9.643 -0.010 6.720 1.00 0.00 O ATOM 265 OD2 ASP A 21 10.226 -1.784 7.936 1.00 0.00 O ATOM 0 H ASP A 21 4.930 -0.371 7.822 1.00 0.00 H new ATOM 0 HA ASP A 21 7.428 0.767 7.060 1.00 0.00 H new ATOM 0 HB2 ASP A 21 7.895 -0.961 9.028 1.00 0.00 H new ATOM 0 HB3 ASP A 21 7.637 -2.153 7.769 1.00 0.00 H new ATOM 269 N LYS A 22 7.381 -0.938 5.023 1.00 0.00 N ATOM 270 CA LYS A 22 7.070 -1.551 3.742 1.00 0.00 C ATOM 271 C LYS A 22 8.373 -1.944 3.041 1.00 0.00 C ATOM 272 O LYS A 22 9.291 -1.133 2.931 1.00 0.00 O ATOM 273 CB LYS A 22 6.176 -0.631 2.909 1.00 0.00 C ATOM 274 CG LYS A 22 6.008 -1.169 1.488 1.00 0.00 C ATOM 275 CD LYS A 22 6.248 -0.070 0.452 1.00 0.00 C ATOM 276 CE LYS A 22 7.031 -0.607 -0.748 1.00 0.00 C ATOM 277 NZ LYS A 22 8.389 -1.025 -0.336 1.00 0.00 N ATOM 0 H LYS A 22 8.335 -0.588 5.108 1.00 0.00 H new ATOM 0 HA LYS A 22 6.496 -2.466 3.887 1.00 0.00 H new ATOM 0 HB2 LYS A 22 5.200 -0.539 3.385 1.00 0.00 H new ATOM 0 HB3 LYS A 22 6.609 0.369 2.874 1.00 0.00 H new ATOM 0 HG2 LYS A 22 6.706 -1.989 1.321 1.00 0.00 H new ATOM 0 HG3 LYS A 22 5.004 -1.575 1.366 1.00 0.00 H new ATOM 0 HD2 LYS A 22 5.292 0.333 0.116 1.00 0.00 H new ATOM 0 HD3 LYS A 22 6.797 0.753 0.910 1.00 0.00 H new ATOM 0 HE2 LYS A 22 6.501 -1.453 -1.186 1.00 0.00 H new ATOM 0 HE3 LYS A 22 7.099 0.161 -1.519 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 9.040 -0.932 -1.142 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 8.716 -0.421 0.445 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 8.367 -2.016 -0.021 1.00 0.00 H new ATOM 287 N ARG A 23 8.410 -3.187 2.584 1.00 0.00 N ATOM 288 CA ARG A 23 9.584 -3.697 1.897 1.00 0.00 C ATOM 289 C ARG A 23 9.189 -4.813 0.928 1.00 0.00 C ATOM 290 O ARG A 23 8.011 -5.147 0.807 1.00 0.00 O ATOM 291 CB ARG A 23 10.615 -4.234 2.890 1.00 0.00 C ATOM 292 CG ARG A 23 10.174 -5.584 3.461 1.00 0.00 C ATOM 293 CD ARG A 23 11.229 -6.145 4.417 1.00 0.00 C ATOM 294 NE ARG A 23 11.391 -7.599 4.195 1.00 0.00 N ATOM 295 CZ ARG A 23 12.304 -8.357 4.818 1.00 0.00 C ATOM 296 NH1 ARG A 23 13.142 -7.803 5.705 1.00 0.00 N ATOM 297 NH2 ARG A 23 12.379 -9.669 4.554 1.00 0.00 N ATOM 0 H ARG A 23 7.646 -3.856 2.676 1.00 0.00 H new ATOM 0 HA ARG A 23 10.028 -2.870 1.343 1.00 0.00 H new ATOM 0 HB2 ARG A 23 11.580 -4.342 2.395 1.00 0.00 H new ATOM 0 HB3 ARG A 23 10.751 -3.519 3.701 1.00 0.00 H new ATOM 0 HG2 ARG A 23 9.226 -5.469 3.987 1.00 0.00 H new ATOM 0 HG3 ARG A 23 10.003 -6.289 2.647 1.00 0.00 H new ATOM 0 HD2 ARG A 23 12.180 -5.637 4.261 1.00 0.00 H new ATOM 0 HD3 ARG A 23 10.933 -5.957 5.449 1.00 0.00 H new ATOM 0 HE ARG A 23 10.769 -8.053 3.526 1.00 0.00 H new ATOM 0 HH11 ARG A 23 13.085 -6.805 5.906 1.00 0.00 H new ATOM 0 HH12 ARG A 23 13.837 -8.380 6.179 1.00 0.00 H new ATOM 0 HH21 ARG A 23 11.741 -10.091 3.879 1.00 0.00 H new ATOM 0 HH22 ARG A 23 13.074 -10.246 5.028 1.00 0.00 H new ATOM 308 N LYS A 24 10.196 -5.361 0.263 1.00 0.00 N ATOM 309 CA LYS A 24 9.968 -6.432 -0.692 1.00 0.00 C ATOM 310 C LYS A 24 10.678 -7.699 -0.208 1.00 0.00 C ATOM 311 O LYS A 24 11.644 -7.622 0.550 1.00 0.00 O ATOM 312 CB LYS A 24 10.382 -5.995 -2.097 1.00 0.00 C ATOM 313 CG LYS A 24 9.202 -6.084 -3.068 1.00 0.00 C ATOM 314 CD LYS A 24 9.610 -5.625 -4.470 1.00 0.00 C ATOM 315 CE LYS A 24 9.941 -4.132 -4.485 1.00 0.00 C ATOM 316 NZ LYS A 24 11.407 -3.926 -4.454 1.00 0.00 N ATOM 0 H LYS A 24 11.172 -5.083 0.367 1.00 0.00 H new ATOM 0 HA LYS A 24 8.905 -6.665 -0.757 1.00 0.00 H new ATOM 0 HB2 LYS A 24 10.758 -4.972 -2.068 1.00 0.00 H new ATOM 0 HB3 LYS A 24 11.198 -6.624 -2.452 1.00 0.00 H new ATOM 0 HG2 LYS A 24 8.837 -7.110 -3.109 1.00 0.00 H new ATOM 0 HG3 LYS A 24 8.380 -5.468 -2.704 1.00 0.00 H new ATOM 0 HD2 LYS A 24 10.476 -6.196 -4.806 1.00 0.00 H new ATOM 0 HD3 LYS A 24 8.802 -5.829 -5.172 1.00 0.00 H new ATOM 0 HE2 LYS A 24 9.522 -3.669 -5.378 1.00 0.00 H new ATOM 0 HE3 LYS A 24 9.481 -3.643 -3.627 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 11.622 -3.038 -3.957 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 11.859 -4.720 -3.956 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 11.771 -3.876 -5.427 1.00 0.00 H new ATOM 326 N ASN A 25 10.171 -8.834 -0.665 1.00 0.00 N ATOM 327 CA ASN A 25 10.744 -10.115 -0.288 1.00 0.00 C ATOM 328 C ASN A 25 11.797 -10.521 -1.321 1.00 0.00 C ATOM 329 O ASN A 25 12.017 -9.810 -2.302 1.00 0.00 O ATOM 330 CB ASN A 25 9.674 -11.208 -0.251 1.00 0.00 C ATOM 331 CG ASN A 25 8.695 -10.976 0.904 1.00 0.00 C ATOM 332 OD1 ASN A 25 8.953 -10.224 1.829 1.00 0.00 O ATOM 333 ND2 ASN A 25 7.562 -11.665 0.798 1.00 0.00 N ATOM 0 H ASN A 25 9.370 -8.894 -1.293 1.00 0.00 H new ATOM 0 HA ASN A 25 11.185 -10.008 0.703 1.00 0.00 H new ATOM 0 HB2 ASN A 25 9.131 -11.223 -1.196 1.00 0.00 H new ATOM 0 HB3 ASN A 25 10.148 -12.183 -0.141 1.00 0.00 H new ATOM 0 HD21 ASN A 25 6.845 -11.581 1.518 1.00 0.00 H new ATOM 0 HD22 ASN A 25 7.411 -12.277 -0.004 1.00 0.00 H new ATOM 339 N LYS A 26 12.421 -11.662 -1.068 1.00 0.00 N ATOM 340 CA LYS A 26 13.445 -12.171 -1.962 1.00 0.00 C ATOM 341 C LYS A 26 12.838 -12.399 -3.349 1.00 0.00 C ATOM 342 O LYS A 26 13.510 -12.218 -4.362 1.00 0.00 O ATOM 343 CB LYS A 26 14.106 -13.416 -1.368 1.00 0.00 C ATOM 344 CG LYS A 26 14.946 -14.145 -2.419 1.00 0.00 C ATOM 345 CD LYS A 26 14.085 -15.104 -3.242 1.00 0.00 C ATOM 346 CE LYS A 26 14.240 -16.544 -2.747 1.00 0.00 C ATOM 347 NZ LYS A 26 13.396 -16.775 -1.553 1.00 0.00 N ATOM 0 H LYS A 26 12.236 -12.249 -0.255 1.00 0.00 H new ATOM 0 HA LYS A 26 14.245 -11.440 -2.079 1.00 0.00 H new ATOM 0 HB2 LYS A 26 14.737 -13.131 -0.527 1.00 0.00 H new ATOM 0 HB3 LYS A 26 13.341 -14.088 -0.979 1.00 0.00 H new ATOM 0 HG2 LYS A 26 15.419 -13.418 -3.079 1.00 0.00 H new ATOM 0 HG3 LYS A 26 15.747 -14.699 -1.929 1.00 0.00 H new ATOM 0 HD2 LYS A 26 13.039 -14.805 -3.178 1.00 0.00 H new ATOM 0 HD3 LYS A 26 14.370 -15.044 -4.292 1.00 0.00 H new ATOM 0 HE2 LYS A 26 13.959 -17.239 -3.538 1.00 0.00 H new ATOM 0 HE3 LYS A 26 15.284 -16.741 -2.505 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 13.434 -17.781 -1.291 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 13.747 -16.198 -0.763 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 12.413 -16.509 -1.766 1.00 0.00 H new ATOM 357 N LYS A 27 11.573 -12.794 -3.347 1.00 0.00 N ATOM 358 CA LYS A 27 10.867 -13.048 -4.592 1.00 0.00 C ATOM 359 C LYS A 27 10.628 -11.723 -5.318 1.00 0.00 C ATOM 360 O LYS A 27 10.617 -11.678 -6.547 1.00 0.00 O ATOM 361 CB LYS A 27 9.588 -13.845 -4.328 1.00 0.00 C ATOM 362 CG LYS A 27 9.907 -15.308 -4.016 1.00 0.00 C ATOM 363 CD LYS A 27 8.962 -16.248 -4.765 1.00 0.00 C ATOM 364 CE LYS A 27 9.022 -17.663 -4.185 1.00 0.00 C ATOM 365 NZ LYS A 27 7.668 -18.130 -3.814 1.00 0.00 N ATOM 0 H LYS A 27 11.019 -12.944 -2.504 1.00 0.00 H new ATOM 0 HA LYS A 27 11.471 -13.669 -5.254 1.00 0.00 H new ATOM 0 HB2 LYS A 27 9.045 -13.402 -3.493 1.00 0.00 H new ATOM 0 HB3 LYS A 27 8.935 -13.789 -5.199 1.00 0.00 H new ATOM 0 HG2 LYS A 27 10.938 -15.526 -4.294 1.00 0.00 H new ATOM 0 HG3 LYS A 27 9.823 -15.481 -2.943 1.00 0.00 H new ATOM 0 HD2 LYS A 27 7.942 -15.869 -4.703 1.00 0.00 H new ATOM 0 HD3 LYS A 27 9.230 -16.273 -5.821 1.00 0.00 H new ATOM 0 HE2 LYS A 27 9.460 -18.343 -4.915 1.00 0.00 H new ATOM 0 HE3 LYS A 27 9.670 -17.676 -3.309 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 7.728 -19.092 -3.422 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 7.263 -17.490 -3.101 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 7.060 -18.137 -4.658 1.00 0.00 H new ATOM 375 N GLY A 28 10.441 -10.677 -4.527 1.00 0.00 N ATOM 376 CA GLY A 28 10.203 -9.354 -5.079 1.00 0.00 C ATOM 377 C GLY A 28 8.765 -8.902 -4.819 1.00 0.00 C ATOM 378 O GLY A 28 8.287 -7.954 -5.440 1.00 0.00 O ATOM 0 H GLY A 28 10.449 -10.719 -3.508 1.00 0.00 H new ATOM 0 HA2 GLY A 28 10.898 -8.641 -4.636 1.00 0.00 H new ATOM 0 HA3 GLY A 28 10.397 -9.363 -6.152 1.00 0.00 H new ATOM 382 N LYS A 29 8.116 -9.602 -3.901 1.00 0.00 N ATOM 383 CA LYS A 29 6.741 -9.285 -3.551 1.00 0.00 C ATOM 384 C LYS A 29 6.727 -8.110 -2.572 1.00 0.00 C ATOM 385 O LYS A 29 7.522 -8.070 -1.634 1.00 0.00 O ATOM 386 CB LYS A 29 6.021 -10.530 -3.029 1.00 0.00 C ATOM 387 CG LYS A 29 6.034 -11.649 -4.072 1.00 0.00 C ATOM 388 CD LYS A 29 4.745 -11.645 -4.896 1.00 0.00 C ATOM 389 CE LYS A 29 3.737 -12.656 -4.345 1.00 0.00 C ATOM 390 NZ LYS A 29 2.463 -12.578 -5.093 1.00 0.00 N ATOM 0 H LYS A 29 8.516 -10.388 -3.388 1.00 0.00 H new ATOM 0 HA LYS A 29 6.185 -8.971 -4.434 1.00 0.00 H new ATOM 0 HB2 LYS A 29 6.502 -10.876 -2.114 1.00 0.00 H new ATOM 0 HB3 LYS A 29 4.992 -10.279 -2.773 1.00 0.00 H new ATOM 0 HG2 LYS A 29 6.892 -11.526 -4.732 1.00 0.00 H new ATOM 0 HG3 LYS A 29 6.150 -12.612 -3.576 1.00 0.00 H new ATOM 0 HD2 LYS A 29 4.306 -10.647 -4.886 1.00 0.00 H new ATOM 0 HD3 LYS A 29 4.973 -11.883 -5.935 1.00 0.00 H new ATOM 0 HE2 LYS A 29 4.147 -13.663 -4.417 1.00 0.00 H new ATOM 0 HE3 LYS A 29 3.557 -12.460 -3.288 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 1.790 -13.271 -4.706 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 2.065 -11.621 -5.003 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 2.636 -12.787 -6.097 1.00 0.00 H new ATOM 400 N THR A 30 5.815 -7.183 -2.822 1.00 0.00 N ATOM 401 CA THR A 30 5.687 -6.010 -1.975 1.00 0.00 C ATOM 402 C THR A 30 4.932 -6.360 -0.691 1.00 0.00 C ATOM 403 O THR A 30 3.850 -6.944 -0.743 1.00 0.00 O ATOM 404 CB THR A 30 5.015 -4.906 -2.794 1.00 0.00 C ATOM 405 OG1 THR A 30 5.959 -4.611 -3.820 1.00 0.00 O ATOM 406 CG2 THR A 30 4.890 -3.593 -2.016 1.00 0.00 C ATOM 0 H THR A 30 5.157 -7.220 -3.600 1.00 0.00 H new ATOM 0 HA THR A 30 6.663 -5.646 -1.652 1.00 0.00 H new ATOM 0 HB THR A 30 4.026 -5.239 -3.108 1.00 0.00 H new ATOM 0 HG1 THR A 30 5.603 -3.905 -4.399 1.00 0.00 H new ATOM 0 HG21 THR A 30 4.407 -2.843 -2.643 1.00 0.00 H new ATOM 0 HG22 THR A 30 4.292 -3.757 -1.119 1.00 0.00 H new ATOM 0 HG23 THR A 30 5.882 -3.243 -1.731 1.00 0.00 H new ATOM 414 N GLU A 31 5.530 -5.987 0.430 1.00 0.00 N ATOM 415 CA GLU A 31 4.928 -6.254 1.725 1.00 0.00 C ATOM 416 C GLU A 31 4.894 -4.978 2.569 1.00 0.00 C ATOM 417 O GLU A 31 5.863 -4.221 2.594 1.00 0.00 O ATOM 418 CB GLU A 31 5.671 -7.375 2.455 1.00 0.00 C ATOM 419 CG GLU A 31 5.595 -8.686 1.670 1.00 0.00 C ATOM 420 CD GLU A 31 4.785 -9.735 2.433 1.00 0.00 C ATOM 421 OE1 GLU A 31 5.409 -10.463 3.235 1.00 0.00 O ATOM 422 OE2 GLU A 31 3.558 -9.787 2.197 1.00 0.00 O ATOM 0 H GLU A 31 6.426 -5.501 0.469 1.00 0.00 H new ATOM 0 HA GLU A 31 3.903 -6.587 1.565 1.00 0.00 H new ATOM 0 HB2 GLU A 31 6.714 -7.092 2.597 1.00 0.00 H new ATOM 0 HB3 GLU A 31 5.241 -7.515 3.447 1.00 0.00 H new ATOM 0 HG2 GLU A 31 5.138 -8.506 0.697 1.00 0.00 H new ATOM 0 HG3 GLU A 31 6.601 -9.062 1.485 1.00 0.00 H new ATOM 427 N TYR A 32 3.768 -4.780 3.239 1.00 0.00 N ATOM 428 CA TYR A 32 3.596 -3.608 4.080 1.00 0.00 C ATOM 429 C TYR A 32 3.390 -4.010 5.542 1.00 0.00 C ATOM 430 O TYR A 32 2.484 -4.780 5.857 1.00 0.00 O ATOM 431 CB TYR A 32 2.334 -2.907 3.574 1.00 0.00 C ATOM 432 CG TYR A 32 2.535 -2.129 2.272 1.00 0.00 C ATOM 433 CD1 TYR A 32 2.995 -0.828 2.310 1.00 0.00 C ATOM 434 CD2 TYR A 32 2.254 -2.727 1.060 1.00 0.00 C ATOM 435 CE1 TYR A 32 3.183 -0.096 1.085 1.00 0.00 C ATOM 436 CE2 TYR A 32 2.443 -1.995 -0.164 1.00 0.00 C ATOM 437 CZ TYR A 32 2.898 -0.715 -0.093 1.00 0.00 C ATOM 438 OH TYR A 32 3.076 -0.024 -1.249 1.00 0.00 O ATOM 0 H TYR A 32 2.967 -5.411 3.216 1.00 0.00 H new ATOM 0 HA TYR A 32 4.477 -2.968 4.032 1.00 0.00 H new ATOM 0 HB2 TYR A 32 1.552 -3.652 3.423 1.00 0.00 H new ATOM 0 HB3 TYR A 32 1.978 -2.222 4.343 1.00 0.00 H new ATOM 0 HD1 TYR A 32 3.214 -0.360 3.258 1.00 0.00 H new ATOM 0 HD2 TYR A 32 1.892 -3.744 1.031 1.00 0.00 H new ATOM 0 HE1 TYR A 32 3.542 0.922 1.100 1.00 0.00 H new ATOM 0 HE2 TYR A 32 2.228 -2.452 -1.119 1.00 0.00 H new ATOM 0 HH TYR A 32 3.004 0.937 -1.070 1.00 0.00 H new ATOM 447 N LEU A 33 4.246 -3.469 6.397 1.00 0.00 N ATOM 448 CA LEU A 33 4.170 -3.762 7.819 1.00 0.00 C ATOM 449 C LEU A 33 2.944 -3.065 8.413 1.00 0.00 C ATOM 450 O LEU A 33 2.904 -1.839 8.502 1.00 0.00 O ATOM 451 CB LEU A 33 5.482 -3.394 8.512 1.00 0.00 C ATOM 452 CG LEU A 33 5.495 -3.525 10.038 1.00 0.00 C ATOM 453 CD1 LEU A 33 5.915 -4.933 10.463 1.00 0.00 C ATOM 454 CD2 LEU A 33 6.376 -2.448 10.673 1.00 0.00 C ATOM 0 H LEU A 33 4.996 -2.830 6.133 1.00 0.00 H new ATOM 0 HA LEU A 33 4.040 -4.832 7.982 1.00 0.00 H new ATOM 0 HB2 LEU A 33 6.273 -4.024 8.106 1.00 0.00 H new ATOM 0 HB3 LEU A 33 5.730 -2.365 8.253 1.00 0.00 H new ATOM 0 HG LEU A 33 4.480 -3.367 10.403 1.00 0.00 H new ATOM 0 HD11 LEU A 33 5.916 -5.000 11.551 1.00 0.00 H new ATOM 0 HD12 LEU A 33 5.213 -5.661 10.056 1.00 0.00 H new ATOM 0 HD13 LEU A 33 6.916 -5.144 10.086 1.00 0.00 H new ATOM 0 HD21 LEU A 33 6.368 -2.564 11.757 1.00 0.00 H new ATOM 0 HD22 LEU A 33 7.397 -2.549 10.305 1.00 0.00 H new ATOM 0 HD23 LEU A 33 5.992 -1.462 10.410 1.00 0.00 H new ATOM 465 N VAL A 34 1.974 -3.878 8.804 1.00 0.00 N ATOM 466 CA VAL A 34 0.749 -3.356 9.388 1.00 0.00 C ATOM 467 C VAL A 34 0.572 -3.932 10.794 1.00 0.00 C ATOM 468 O VAL A 34 1.037 -5.036 11.079 1.00 0.00 O ATOM 469 CB VAL A 34 -0.437 -3.650 8.467 1.00 0.00 C ATOM 470 CG1 VAL A 34 -0.174 -4.893 7.615 1.00 0.00 C ATOM 471 CG2 VAL A 34 -1.730 -3.799 9.270 1.00 0.00 C ATOM 0 H VAL A 34 2.011 -4.895 8.728 1.00 0.00 H new ATOM 0 HA VAL A 34 0.805 -2.272 9.487 1.00 0.00 H new ATOM 0 HB VAL A 34 -0.557 -2.802 7.793 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -1.032 -5.080 6.969 1.00 0.00 H new ATOM 0 HG12 VAL A 34 0.713 -4.733 7.002 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -0.015 -5.753 8.266 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -2.557 -4.007 8.592 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -1.626 -4.621 9.979 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -1.930 -2.875 9.813 1.00 0.00 H new ATOM 481 N ARG A 35 -0.101 -3.161 11.635 1.00 0.00 N ATOM 482 CA ARG A 35 -0.344 -3.582 13.004 1.00 0.00 C ATOM 483 C ARG A 35 -1.722 -4.239 13.120 1.00 0.00 C ATOM 484 O ARG A 35 -2.474 -4.287 12.148 1.00 0.00 O ATOM 485 CB ARG A 35 -0.269 -2.395 13.967 1.00 0.00 C ATOM 486 CG ARG A 35 1.081 -2.355 14.685 1.00 0.00 C ATOM 487 CD ARG A 35 0.926 -1.840 16.117 1.00 0.00 C ATOM 488 NE ARG A 35 1.885 -0.741 16.366 1.00 0.00 N ATOM 489 CZ ARG A 35 1.859 0.048 17.448 1.00 0.00 C ATOM 490 NH1 ARG A 35 0.922 -0.135 18.389 1.00 0.00 N ATOM 491 NH2 ARG A 35 2.769 1.022 17.591 1.00 0.00 N ATOM 0 H ARG A 35 -0.486 -2.247 11.395 1.00 0.00 H new ATOM 0 HA ARG A 35 0.429 -4.302 13.272 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -0.420 -1.466 13.417 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -1.073 -2.466 14.700 1.00 0.00 H new ATOM 0 HG2 ARG A 35 1.519 -3.353 14.699 1.00 0.00 H new ATOM 0 HG3 ARG A 35 1.770 -1.713 14.136 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -0.093 -1.488 16.277 1.00 0.00 H new ATOM 0 HD3 ARG A 35 1.098 -2.651 16.825 1.00 0.00 H new ATOM 0 HE ARG A 35 2.612 -0.574 15.670 1.00 0.00 H new ATOM 0 HH11 ARG A 35 0.229 -0.875 18.281 1.00 0.00 H new ATOM 0 HH12 ARG A 35 0.902 0.466 19.213 1.00 0.00 H new ATOM 0 HH21 ARG A 35 3.482 1.163 16.875 1.00 0.00 H new ATOM 0 HH22 ARG A 35 2.748 1.622 18.415 1.00 0.00 H new ATOM 502 N TRP A 36 -2.010 -4.727 14.318 1.00 0.00 N ATOM 503 CA TRP A 36 -3.284 -5.378 14.573 1.00 0.00 C ATOM 504 C TRP A 36 -3.490 -5.433 16.088 1.00 0.00 C ATOM 505 O TRP A 36 -2.611 -5.042 16.853 1.00 0.00 O ATOM 506 CB TRP A 36 -3.337 -6.757 13.912 1.00 0.00 C ATOM 507 CG TRP A 36 -2.535 -6.855 12.613 1.00 0.00 C ATOM 508 CD1 TRP A 36 -1.232 -7.138 12.467 1.00 0.00 C ATOM 509 CD2 TRP A 36 -3.038 -6.661 11.274 1.00 0.00 C ATOM 510 NE1 TRP A 36 -0.862 -7.138 11.138 1.00 0.00 N ATOM 511 CE2 TRP A 36 -1.995 -6.840 10.390 1.00 0.00 C ATOM 512 CE3 TRP A 36 -4.332 -6.345 10.827 1.00 0.00 C ATOM 513 CZ2 TRP A 36 -2.137 -6.722 9.002 1.00 0.00 C ATOM 514 CZ3 TRP A 36 -4.459 -6.231 9.438 1.00 0.00 C ATOM 515 CH2 TRP A 36 -3.418 -6.407 8.533 1.00 0.00 C ATOM 0 H TRP A 36 -1.384 -4.685 15.122 1.00 0.00 H new ATOM 0 HA TRP A 36 -4.103 -4.812 14.130 1.00 0.00 H new ATOM 0 HB2 TRP A 36 -2.962 -7.500 14.615 1.00 0.00 H new ATOM 0 HB3 TRP A 36 -4.377 -7.010 13.705 1.00 0.00 H new ATOM 0 HD1 TRP A 36 -0.558 -7.340 13.286 1.00 0.00 H new ATOM 0 HE1 TRP A 36 0.072 -7.323 10.771 1.00 0.00 H new ATOM 0 HE3 TRP A 36 -5.163 -6.201 11.502 1.00 0.00 H new ATOM 0 HZ2 TRP A 36 -1.304 -6.866 8.330 1.00 0.00 H new ATOM 0 HZ3 TRP A 36 -5.434 -5.989 9.041 1.00 0.00 H new ATOM 0 HH2 TRP A 36 -3.597 -6.301 7.473 1.00 0.00 H new ATOM 525 N LYS A 37 -4.660 -5.922 16.476 1.00 0.00 N ATOM 526 CA LYS A 37 -4.993 -6.033 17.885 1.00 0.00 C ATOM 527 C LYS A 37 -4.330 -7.284 18.465 1.00 0.00 C ATOM 528 O LYS A 37 -4.222 -8.305 17.787 1.00 0.00 O ATOM 529 CB LYS A 37 -6.511 -5.993 18.082 1.00 0.00 C ATOM 530 CG LYS A 37 -6.923 -4.783 18.922 1.00 0.00 C ATOM 531 CD LYS A 37 -8.076 -5.137 19.863 1.00 0.00 C ATOM 532 CE LYS A 37 -8.686 -3.877 20.481 1.00 0.00 C ATOM 533 NZ LYS A 37 -9.909 -4.213 21.243 1.00 0.00 N ATOM 0 H LYS A 37 -5.388 -6.245 15.839 1.00 0.00 H new ATOM 0 HA LYS A 37 -4.601 -5.179 18.437 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -7.006 -5.952 17.112 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -6.842 -6.909 18.571 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -6.070 -4.431 19.502 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -7.222 -3.965 18.266 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -8.842 -5.685 19.315 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -7.716 -5.796 20.653 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -7.960 -3.400 21.139 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -8.925 -3.159 19.696 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -10.310 -3.347 21.656 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -10.606 -4.648 20.606 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -9.671 -4.881 22.004 1.00 0.00 H new ATOM 543 N GLY A 38 -3.905 -7.165 19.715 1.00 0.00 N ATOM 544 CA GLY A 38 -3.257 -8.274 20.393 1.00 0.00 C ATOM 545 C GLY A 38 -1.751 -8.278 20.122 1.00 0.00 C ATOM 546 O GLY A 38 -0.953 -8.510 21.029 1.00 0.00 O ATOM 0 H GLY A 38 -3.997 -6.318 20.275 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -3.437 -8.204 21.466 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -3.693 -9.215 20.057 1.00 0.00 H new ATOM 550 N TYR A 39 -1.408 -8.019 18.868 1.00 0.00 N ATOM 551 CA TYR A 39 -0.012 -7.989 18.466 1.00 0.00 C ATOM 552 C TYR A 39 0.637 -6.654 18.836 1.00 0.00 C ATOM 553 O TYR A 39 0.223 -5.603 18.350 1.00 0.00 O ATOM 554 CB TYR A 39 -0.008 -8.140 16.943 1.00 0.00 C ATOM 555 CG TYR A 39 -0.342 -9.551 16.457 1.00 0.00 C ATOM 556 CD1 TYR A 39 0.159 -10.649 17.128 1.00 0.00 C ATOM 557 CD2 TYR A 39 -1.143 -9.727 15.347 1.00 0.00 C ATOM 558 CE1 TYR A 39 -0.155 -11.977 16.670 1.00 0.00 C ATOM 559 CE2 TYR A 39 -1.457 -11.057 14.889 1.00 0.00 C ATOM 560 CZ TYR A 39 -0.947 -12.116 15.574 1.00 0.00 C ATOM 561 OH TYR A 39 -1.244 -13.370 15.142 1.00 0.00 O ATOM 0 H TYR A 39 -2.072 -7.828 18.118 1.00 0.00 H new ATOM 0 HA TYR A 39 0.548 -8.779 18.966 1.00 0.00 H new ATOM 0 HB2 TYR A 39 -0.727 -7.440 16.517 1.00 0.00 H new ATOM 0 HB3 TYR A 39 0.974 -7.859 16.563 1.00 0.00 H new ATOM 0 HD1 TYR A 39 0.786 -10.511 17.996 1.00 0.00 H new ATOM 0 HD2 TYR A 39 -1.534 -8.868 14.822 1.00 0.00 H new ATOM 0 HE1 TYR A 39 0.230 -12.844 17.186 1.00 0.00 H new ATOM 0 HE2 TYR A 39 -2.083 -11.209 14.022 1.00 0.00 H new ATOM 0 HH TYR A 39 -1.819 -13.316 14.351 1.00 0.00 H new ATOM 570 N ASP A 40 1.645 -6.739 19.693 1.00 0.00 N ATOM 571 CA ASP A 40 2.356 -5.550 20.133 1.00 0.00 C ATOM 572 C ASP A 40 2.786 -4.737 18.911 1.00 0.00 C ATOM 573 O ASP A 40 2.536 -5.137 17.775 1.00 0.00 O ATOM 574 CB ASP A 40 3.612 -5.921 20.922 1.00 0.00 C ATOM 575 CG ASP A 40 3.382 -6.882 22.090 1.00 0.00 C ATOM 576 OD1 ASP A 40 2.291 -7.490 22.118 1.00 0.00 O ATOM 577 OD2 ASP A 40 4.304 -6.987 22.929 1.00 0.00 O ATOM 0 H ASP A 40 1.986 -7.613 20.094 1.00 0.00 H new ATOM 0 HA ASP A 40 1.687 -4.973 20.772 1.00 0.00 H new ATOM 0 HB2 ASP A 40 4.333 -6.370 20.238 1.00 0.00 H new ATOM 0 HB3 ASP A 40 4.064 -5.007 21.307 1.00 0.00 H new ATOM 581 N SER A 41 3.429 -3.612 19.186 1.00 0.00 N ATOM 582 CA SER A 41 3.898 -2.739 18.123 1.00 0.00 C ATOM 583 C SER A 41 5.015 -3.427 17.337 1.00 0.00 C ATOM 584 O SER A 41 5.184 -3.175 16.144 1.00 0.00 O ATOM 585 CB SER A 41 4.389 -1.403 18.684 1.00 0.00 C ATOM 586 OG SER A 41 3.375 -0.731 19.428 1.00 0.00 O ATOM 0 H SER A 41 3.636 -3.285 20.130 1.00 0.00 H new ATOM 0 HA SER A 41 3.063 -2.536 17.453 1.00 0.00 H new ATOM 0 HB2 SER A 41 5.255 -1.575 19.324 1.00 0.00 H new ATOM 0 HB3 SER A 41 4.720 -0.765 17.864 1.00 0.00 H new ATOM 0 HG SER A 41 3.728 0.116 19.771 1.00 0.00 H new ATOM 591 N GLU A 42 5.749 -4.280 18.035 1.00 0.00 N ATOM 592 CA GLU A 42 6.846 -5.006 17.417 1.00 0.00 C ATOM 593 C GLU A 42 6.375 -6.386 16.957 1.00 0.00 C ATOM 594 O GLU A 42 7.189 -7.287 16.752 1.00 0.00 O ATOM 595 CB GLU A 42 8.035 -5.121 18.372 1.00 0.00 C ATOM 596 CG GLU A 42 8.795 -3.797 18.464 1.00 0.00 C ATOM 597 CD GLU A 42 9.581 -3.705 19.774 1.00 0.00 C ATOM 598 OE1 GLU A 42 10.616 -4.400 19.864 1.00 0.00 O ATOM 599 OE2 GLU A 42 9.128 -2.943 20.655 1.00 0.00 O ATOM 0 H GLU A 42 5.606 -4.485 19.024 1.00 0.00 H new ATOM 0 HA GLU A 42 7.179 -4.447 16.542 1.00 0.00 H new ATOM 0 HB2 GLU A 42 7.684 -5.412 19.362 1.00 0.00 H new ATOM 0 HB3 GLU A 42 8.707 -5.907 18.028 1.00 0.00 H new ATOM 0 HG2 GLU A 42 9.478 -3.706 17.619 1.00 0.00 H new ATOM 0 HG3 GLU A 42 8.093 -2.966 18.398 1.00 0.00 H new ATOM 604 N ASP A 43 5.064 -6.511 16.807 1.00 0.00 N ATOM 605 CA ASP A 43 4.477 -7.768 16.375 1.00 0.00 C ATOM 606 C ASP A 43 3.875 -7.591 14.980 1.00 0.00 C ATOM 607 O ASP A 43 3.563 -8.572 14.306 1.00 0.00 O ATOM 608 CB ASP A 43 3.357 -8.206 17.321 1.00 0.00 C ATOM 609 CG ASP A 43 3.824 -8.922 18.589 1.00 0.00 C ATOM 610 OD1 ASP A 43 4.676 -8.335 19.292 1.00 0.00 O ATOM 611 OD2 ASP A 43 3.319 -10.040 18.828 1.00 0.00 O ATOM 0 H ASP A 43 4.392 -5.763 16.977 1.00 0.00 H new ATOM 0 HA ASP A 43 5.262 -8.524 16.371 1.00 0.00 H new ATOM 0 HB2 ASP A 43 2.781 -7.327 17.610 1.00 0.00 H new ATOM 0 HB3 ASP A 43 2.680 -8.866 16.778 1.00 0.00 H new ATOM 615 N ASP A 44 3.732 -6.334 14.587 1.00 0.00 N ATOM 616 CA ASP A 44 3.173 -6.017 13.284 1.00 0.00 C ATOM 617 C ASP A 44 3.717 -7.001 12.247 1.00 0.00 C ATOM 618 O ASP A 44 4.929 -7.173 12.124 1.00 0.00 O ATOM 619 CB ASP A 44 3.565 -4.605 12.845 1.00 0.00 C ATOM 620 CG ASP A 44 4.800 -4.030 13.543 1.00 0.00 C ATOM 621 OD1 ASP A 44 5.662 -4.847 13.934 1.00 0.00 O ATOM 622 OD2 ASP A 44 4.855 -2.788 13.668 1.00 0.00 O ATOM 0 H ASP A 44 3.994 -5.523 15.148 1.00 0.00 H new ATOM 0 HA ASP A 44 2.088 -6.084 13.358 1.00 0.00 H new ATOM 0 HB2 ASP A 44 3.744 -4.612 11.770 1.00 0.00 H new ATOM 0 HB3 ASP A 44 2.722 -3.938 13.024 1.00 0.00 H new ATOM 626 N THR A 45 2.794 -7.623 11.527 1.00 0.00 N ATOM 627 CA THR A 45 3.166 -8.586 10.505 1.00 0.00 C ATOM 628 C THR A 45 3.505 -7.870 9.196 1.00 0.00 C ATOM 629 O THR A 45 3.512 -6.642 9.139 1.00 0.00 O ATOM 630 CB THR A 45 2.024 -9.596 10.368 1.00 0.00 C ATOM 631 OG1 THR A 45 2.596 -10.668 9.624 1.00 0.00 O ATOM 632 CG2 THR A 45 0.894 -9.083 9.474 1.00 0.00 C ATOM 0 H THR A 45 1.790 -7.478 11.632 1.00 0.00 H new ATOM 0 HA THR A 45 4.068 -9.130 10.784 1.00 0.00 H new ATOM 0 HB THR A 45 1.627 -9.832 11.355 1.00 0.00 H new ATOM 0 HG1 THR A 45 1.924 -11.369 9.491 1.00 0.00 H new ATOM 0 HG21 THR A 45 0.110 -9.837 9.410 1.00 0.00 H new ATOM 0 HG22 THR A 45 0.483 -8.167 9.897 1.00 0.00 H new ATOM 0 HG23 THR A 45 1.283 -8.879 8.476 1.00 0.00 H new ATOM 640 N TRP A 46 3.775 -8.670 8.174 1.00 0.00 N ATOM 641 CA TRP A 46 4.114 -8.127 6.869 1.00 0.00 C ATOM 642 C TRP A 46 3.126 -8.699 5.849 1.00 0.00 C ATOM 643 O TRP A 46 3.275 -9.837 5.407 1.00 0.00 O ATOM 644 CB TRP A 46 5.573 -8.420 6.515 1.00 0.00 C ATOM 645 CG TRP A 46 6.583 -7.574 7.294 1.00 0.00 C ATOM 646 CD1 TRP A 46 7.085 -7.806 8.515 1.00 0.00 C ATOM 647 CD2 TRP A 46 7.197 -6.345 6.854 1.00 0.00 C ATOM 648 NE1 TRP A 46 7.974 -6.820 8.892 1.00 0.00 N ATOM 649 CE2 TRP A 46 8.045 -5.903 7.849 1.00 0.00 C ATOM 650 CE3 TRP A 46 7.042 -5.630 5.654 1.00 0.00 C ATOM 651 CZ2 TRP A 46 8.803 -4.731 7.747 1.00 0.00 C ATOM 652 CZ3 TRP A 46 7.806 -4.460 5.567 1.00 0.00 C ATOM 653 CH2 TRP A 46 8.664 -4.002 6.560 1.00 0.00 C ATOM 0 H TRP A 46 3.766 -9.689 8.223 1.00 0.00 H new ATOM 0 HA TRP A 46 4.027 -7.040 6.869 1.00 0.00 H new ATOM 0 HB2 TRP A 46 5.777 -9.474 6.701 1.00 0.00 H new ATOM 0 HB3 TRP A 46 5.719 -8.251 5.448 1.00 0.00 H new ATOM 0 HD1 TRP A 46 6.826 -8.658 9.127 1.00 0.00 H new ATOM 0 HE1 TRP A 46 8.485 -6.773 9.774 1.00 0.00 H new ATOM 0 HE3 TRP A 46 6.385 -5.957 4.861 1.00 0.00 H new ATOM 0 HZ2 TRP A 46 9.459 -4.407 8.541 1.00 0.00 H new ATOM 0 HZ3 TRP A 46 7.723 -3.872 4.665 1.00 0.00 H new ATOM 0 HH2 TRP A 46 9.221 -3.088 6.416 1.00 0.00 H new ATOM 663 N GLU A 47 2.140 -7.884 5.507 1.00 0.00 N ATOM 664 CA GLU A 47 1.128 -8.294 4.548 1.00 0.00 C ATOM 665 C GLU A 47 1.405 -7.664 3.182 1.00 0.00 C ATOM 666 O GLU A 47 1.737 -6.483 3.094 1.00 0.00 O ATOM 667 CB GLU A 47 -0.274 -7.935 5.044 1.00 0.00 C ATOM 668 CG GLU A 47 -0.748 -8.923 6.111 1.00 0.00 C ATOM 669 CD GLU A 47 -0.879 -10.333 5.534 1.00 0.00 C ATOM 670 OE1 GLU A 47 -1.962 -10.621 4.979 1.00 0.00 O ATOM 671 OE2 GLU A 47 0.107 -11.092 5.660 1.00 0.00 O ATOM 0 H GLU A 47 2.020 -6.941 5.877 1.00 0.00 H new ATOM 0 HA GLU A 47 1.173 -9.378 4.442 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -0.271 -6.925 5.454 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -0.971 -7.937 4.206 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -0.044 -8.931 6.943 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -1.709 -8.599 6.510 1.00 0.00 H new ATOM 676 N PRO A 48 1.255 -8.502 2.121 1.00 0.00 N ATOM 677 CA PRO A 48 1.485 -8.040 0.763 1.00 0.00 C ATOM 678 C PRO A 48 0.329 -7.163 0.278 1.00 0.00 C ATOM 679 O PRO A 48 -0.835 -7.461 0.546 1.00 0.00 O ATOM 680 CB PRO A 48 1.657 -9.306 -0.060 1.00 0.00 C ATOM 681 CG PRO A 48 1.057 -10.428 0.772 1.00 0.00 C ATOM 682 CD PRO A 48 0.863 -9.907 2.187 1.00 0.00 C ATOM 0 HA PRO A 48 2.366 -7.404 0.679 1.00 0.00 H new ATOM 0 HB2 PRO A 48 1.151 -9.219 -1.021 1.00 0.00 H new ATOM 0 HB3 PRO A 48 2.710 -9.495 -0.270 1.00 0.00 H new ATOM 0 HG2 PRO A 48 0.105 -10.749 0.350 1.00 0.00 H new ATOM 0 HG3 PRO A 48 1.715 -11.297 0.772 1.00 0.00 H new ATOM 0 HD2 PRO A 48 -0.172 -10.015 2.510 1.00 0.00 H new ATOM 0 HD3 PRO A 48 1.478 -10.457 2.899 1.00 0.00 H new ATOM 687 N GLU A 49 0.688 -6.100 -0.426 1.00 0.00 N ATOM 688 CA GLU A 49 -0.305 -5.179 -0.950 1.00 0.00 C ATOM 689 C GLU A 49 -1.486 -5.952 -1.541 1.00 0.00 C ATOM 690 O GLU A 49 -2.610 -5.454 -1.565 1.00 0.00 O ATOM 691 CB GLU A 49 0.312 -4.241 -1.989 1.00 0.00 C ATOM 692 CG GLU A 49 -0.362 -2.867 -1.955 1.00 0.00 C ATOM 693 CD GLU A 49 -1.148 -2.610 -3.243 1.00 0.00 C ATOM 694 OE1 GLU A 49 -1.755 -3.583 -3.740 1.00 0.00 O ATOM 695 OE2 GLU A 49 -1.124 -1.446 -3.699 1.00 0.00 O ATOM 0 H GLU A 49 1.654 -5.856 -0.646 1.00 0.00 H new ATOM 0 HA GLU A 49 -0.673 -4.565 -0.128 1.00 0.00 H new ATOM 0 HB2 GLU A 49 1.379 -4.131 -1.797 1.00 0.00 H new ATOM 0 HB3 GLU A 49 0.210 -4.676 -2.983 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -1.032 -2.808 -1.098 1.00 0.00 H new ATOM 0 HG3 GLU A 49 0.392 -2.091 -1.824 1.00 0.00 H new ATOM 700 N GLN A 50 -1.190 -7.157 -2.006 1.00 0.00 N ATOM 701 CA GLN A 50 -2.213 -8.003 -2.597 1.00 0.00 C ATOM 702 C GLN A 50 -3.249 -8.397 -1.542 1.00 0.00 C ATOM 703 O GLN A 50 -4.451 -8.360 -1.803 1.00 0.00 O ATOM 704 CB GLN A 50 -1.593 -9.242 -3.245 1.00 0.00 C ATOM 705 CG GLN A 50 -2.651 -10.061 -3.986 1.00 0.00 C ATOM 706 CD GLN A 50 -2.166 -10.447 -5.385 1.00 0.00 C ATOM 707 OE1 GLN A 50 -1.092 -10.069 -5.824 1.00 0.00 O ATOM 708 NE2 GLN A 50 -3.015 -11.218 -6.058 1.00 0.00 N ATOM 0 H GLN A 50 -0.256 -7.567 -1.985 1.00 0.00 H new ATOM 0 HA GLN A 50 -2.717 -7.437 -3.381 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -0.810 -8.940 -3.940 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -1.120 -9.859 -2.480 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -2.884 -10.961 -3.417 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -3.573 -9.485 -4.063 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -3.898 -11.498 -5.631 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -2.783 -11.529 -7.001 1.00 0.00 H new ATOM 715 N HIS A 51 -2.747 -8.766 -0.373 1.00 0.00 N ATOM 716 CA HIS A 51 -3.614 -9.167 0.721 1.00 0.00 C ATOM 717 C HIS A 51 -4.304 -7.934 1.307 1.00 0.00 C ATOM 718 O HIS A 51 -5.419 -8.026 1.820 1.00 0.00 O ATOM 719 CB HIS A 51 -2.834 -9.963 1.770 1.00 0.00 C ATOM 720 CG HIS A 51 -2.222 -11.239 1.242 1.00 0.00 C ATOM 721 ND1 HIS A 51 -2.046 -11.680 -0.036 1.00 0.00 N flip ATOM 722 CD2 HIS A 51 -1.711 -12.223 2.069 1.00 0.00 C flip ATOM 723 CE1 HIS A 51 -1.459 -12.869 0.007 1.00 0.00 C flip ATOM 724 NE2 HIS A 51 -1.250 -13.208 1.312 1.00 0.00 N flip ATOM 0 H HIS A 51 -1.750 -8.796 -0.160 1.00 0.00 H new ATOM 0 HA HIS A 51 -4.391 -9.833 0.347 1.00 0.00 H new ATOM 0 HB2 HIS A 51 -2.042 -9.333 2.175 1.00 0.00 H new ATOM 0 HB3 HIS A 51 -3.501 -10.207 2.597 1.00 0.00 H new ATOM 0 HD2 HIS A 51 -1.691 -12.193 3.148 1.00 0.00 H new ATOM 0 HE1 HIS A 51 -1.191 -13.470 -0.850 1.00 0.00 H new ATOM 0 HE2 HIS A 51 -0.815 -14.068 1.646 1.00 0.00 H new ATOM 731 N LEU A 52 -3.613 -6.806 1.210 1.00 0.00 N ATOM 732 CA LEU A 52 -4.147 -5.556 1.724 1.00 0.00 C ATOM 733 C LEU A 52 -5.115 -4.960 0.700 1.00 0.00 C ATOM 734 O LEU A 52 -4.838 -3.914 0.115 1.00 0.00 O ATOM 735 CB LEU A 52 -3.009 -4.611 2.118 1.00 0.00 C ATOM 736 CG LEU A 52 -2.100 -5.091 3.250 1.00 0.00 C ATOM 737 CD1 LEU A 52 -0.755 -4.363 3.219 1.00 0.00 C ATOM 738 CD2 LEU A 52 -2.794 -4.956 4.606 1.00 0.00 C ATOM 0 H LEU A 52 -2.689 -6.732 0.784 1.00 0.00 H new ATOM 0 HA LEU A 52 -4.717 -5.731 2.637 1.00 0.00 H new ATOM 0 HB2 LEU A 52 -2.393 -4.429 1.237 1.00 0.00 H new ATOM 0 HB3 LEU A 52 -3.442 -3.654 2.408 1.00 0.00 H new ATOM 0 HG LEU A 52 -1.896 -6.151 3.098 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -0.128 -4.723 4.034 1.00 0.00 H new ATOM 0 HD12 LEU A 52 -0.259 -4.555 2.268 1.00 0.00 H new ATOM 0 HD13 LEU A 52 -0.919 -3.291 3.333 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -2.125 -5.304 5.393 1.00 0.00 H new ATOM 0 HD22 LEU A 52 -3.048 -3.911 4.782 1.00 0.00 H new ATOM 0 HD23 LEU A 52 -3.704 -5.556 4.611 1.00 0.00 H new ATOM 749 N VAL A 53 -6.229 -5.652 0.514 1.00 0.00 N ATOM 750 CA VAL A 53 -7.240 -5.204 -0.429 1.00 0.00 C ATOM 751 C VAL A 53 -8.116 -4.141 0.236 1.00 0.00 C ATOM 752 O VAL A 53 -8.419 -4.235 1.424 1.00 0.00 O ATOM 753 CB VAL A 53 -8.040 -6.401 -0.945 1.00 0.00 C ATOM 754 CG1 VAL A 53 -9.218 -5.942 -1.807 1.00 0.00 C ATOM 755 CG2 VAL A 53 -7.142 -7.370 -1.716 1.00 0.00 C ATOM 0 H VAL A 53 -6.454 -6.520 1.000 1.00 0.00 H new ATOM 0 HA VAL A 53 -6.773 -4.742 -1.299 1.00 0.00 H new ATOM 0 HB VAL A 53 -8.442 -6.932 -0.082 1.00 0.00 H new ATOM 0 HG11 VAL A 53 -9.770 -6.812 -2.161 1.00 0.00 H new ATOM 0 HG12 VAL A 53 -9.879 -5.310 -1.214 1.00 0.00 H new ATOM 0 HG13 VAL A 53 -8.845 -5.376 -2.661 1.00 0.00 H new ATOM 0 HG21 VAL A 53 -7.736 -8.212 -2.072 1.00 0.00 H new ATOM 0 HG22 VAL A 53 -6.697 -6.855 -2.567 1.00 0.00 H new ATOM 0 HG23 VAL A 53 -6.352 -7.735 -1.059 1.00 0.00 H new ATOM 765 N ASN A 54 -8.498 -3.153 -0.560 1.00 0.00 N ATOM 766 CA ASN A 54 -9.334 -2.072 -0.064 1.00 0.00 C ATOM 767 C ASN A 54 -8.654 -1.420 1.141 1.00 0.00 C ATOM 768 O ASN A 54 -9.323 -0.864 2.011 1.00 0.00 O ATOM 769 CB ASN A 54 -10.699 -2.595 0.389 1.00 0.00 C ATOM 770 CG ASN A 54 -11.348 -3.449 -0.702 1.00 0.00 C ATOM 771 OD1 ASN A 54 -11.011 -3.369 -1.872 1.00 0.00 O ATOM 772 ND2 ASN A 54 -12.296 -4.267 -0.255 1.00 0.00 N ATOM 0 H ASN A 54 -8.244 -3.078 -1.545 1.00 0.00 H new ATOM 0 HA ASN A 54 -9.473 -1.354 -0.873 1.00 0.00 H new ATOM 0 HB2 ASN A 54 -10.583 -3.186 1.298 1.00 0.00 H new ATOM 0 HB3 ASN A 54 -11.350 -1.756 0.635 1.00 0.00 H new ATOM 0 HD21 ASN A 54 -12.791 -4.878 -0.905 1.00 0.00 H new ATOM 0 HD22 ASN A 54 -12.529 -4.284 0.738 1.00 0.00 H new ATOM 778 N CYS A 55 -7.331 -1.510 1.155 1.00 0.00 N ATOM 779 CA CYS A 55 -6.554 -0.935 2.239 1.00 0.00 C ATOM 780 C CYS A 55 -5.576 0.079 1.643 1.00 0.00 C ATOM 781 O CYS A 55 -4.769 0.667 2.363 1.00 0.00 O ATOM 782 CB CYS A 55 -5.834 -2.013 3.052 1.00 0.00 C ATOM 783 SG CYS A 55 -7.040 -3.248 3.661 1.00 0.00 S ATOM 0 H CYS A 55 -6.779 -1.972 0.433 1.00 0.00 H new ATOM 0 HA CYS A 55 -7.219 -0.429 2.939 1.00 0.00 H new ATOM 0 HB2 CYS A 55 -5.080 -2.502 2.435 1.00 0.00 H new ATOM 0 HB3 CYS A 55 -5.311 -1.557 3.893 1.00 0.00 H new ATOM 0 HG CYS A 55 -7.847 -3.578 2.697 1.00 0.00 H new ATOM 788 N GLU A 56 -5.678 0.254 0.334 1.00 0.00 N ATOM 789 CA GLU A 56 -4.812 1.187 -0.367 1.00 0.00 C ATOM 790 C GLU A 56 -4.745 2.517 0.386 1.00 0.00 C ATOM 791 O GLU A 56 -3.688 3.142 0.455 1.00 0.00 O ATOM 792 CB GLU A 56 -5.283 1.396 -1.808 1.00 0.00 C ATOM 793 CG GLU A 56 -4.266 0.835 -2.804 1.00 0.00 C ATOM 794 CD GLU A 56 -4.967 0.114 -3.956 1.00 0.00 C ATOM 795 OE1 GLU A 56 -5.997 -0.537 -3.677 1.00 0.00 O ATOM 796 OE2 GLU A 56 -4.457 0.230 -5.092 1.00 0.00 O ATOM 0 H GLU A 56 -6.348 -0.235 -0.260 1.00 0.00 H new ATOM 0 HA GLU A 56 -3.809 0.762 -0.405 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -6.247 0.909 -1.954 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -5.432 2.459 -1.995 1.00 0.00 H new ATOM 0 HG2 GLU A 56 -3.652 1.645 -3.197 1.00 0.00 H new ATOM 0 HG3 GLU A 56 -3.594 0.145 -2.293 1.00 0.00 H new ATOM 801 N GLU A 57 -5.887 2.910 0.930 1.00 0.00 N ATOM 802 CA GLU A 57 -5.971 4.155 1.676 1.00 0.00 C ATOM 803 C GLU A 57 -4.747 4.316 2.580 1.00 0.00 C ATOM 804 O GLU A 57 -3.932 5.213 2.373 1.00 0.00 O ATOM 805 CB GLU A 57 -7.266 4.220 2.489 1.00 0.00 C ATOM 806 CG GLU A 57 -8.485 4.330 1.571 1.00 0.00 C ATOM 807 CD GLU A 57 -9.782 4.344 2.381 1.00 0.00 C ATOM 808 OE1 GLU A 57 -9.835 5.124 3.356 1.00 0.00 O ATOM 809 OE2 GLU A 57 -10.693 3.574 2.007 1.00 0.00 O ATOM 0 H GLU A 57 -6.762 2.389 0.869 1.00 0.00 H new ATOM 0 HA GLU A 57 -5.984 4.982 0.966 1.00 0.00 H new ATOM 0 HB2 GLU A 57 -7.354 3.329 3.111 1.00 0.00 H new ATOM 0 HB3 GLU A 57 -7.235 5.077 3.162 1.00 0.00 H new ATOM 0 HG2 GLU A 57 -8.415 5.240 0.975 1.00 0.00 H new ATOM 0 HG3 GLU A 57 -8.496 3.492 0.874 1.00 0.00 H new ATOM 814 N TYR A 58 -4.657 3.432 3.563 1.00 0.00 N ATOM 815 CA TYR A 58 -3.547 3.466 4.500 1.00 0.00 C ATOM 816 C TYR A 58 -2.207 3.483 3.761 1.00 0.00 C ATOM 817 O TYR A 58 -1.423 4.418 3.913 1.00 0.00 O ATOM 818 CB TYR A 58 -3.647 2.176 5.318 1.00 0.00 C ATOM 819 CG TYR A 58 -5.007 1.970 5.989 1.00 0.00 C ATOM 820 CD1 TYR A 58 -5.465 2.884 6.916 1.00 0.00 C ATOM 821 CD2 TYR A 58 -5.774 0.870 5.668 1.00 0.00 C ATOM 822 CE1 TYR A 58 -6.744 2.690 7.548 1.00 0.00 C ATOM 823 CE2 TYR A 58 -7.054 0.675 6.299 1.00 0.00 C ATOM 824 CZ TYR A 58 -7.476 1.595 7.208 1.00 0.00 C ATOM 825 OH TYR A 58 -8.685 1.411 7.805 1.00 0.00 O ATOM 0 H TYR A 58 -5.334 2.688 3.731 1.00 0.00 H new ATOM 0 HA TYR A 58 -3.595 4.361 5.121 1.00 0.00 H new ATOM 0 HB2 TYR A 58 -3.443 1.327 4.666 1.00 0.00 H new ATOM 0 HB3 TYR A 58 -2.872 2.183 6.085 1.00 0.00 H new ATOM 0 HD1 TYR A 58 -4.864 3.745 7.167 1.00 0.00 H new ATOM 0 HD2 TYR A 58 -5.415 0.154 4.943 1.00 0.00 H new ATOM 0 HE1 TYR A 58 -7.114 3.398 8.275 1.00 0.00 H new ATOM 0 HE2 TYR A 58 -7.665 -0.182 6.056 1.00 0.00 H new ATOM 0 HH TYR A 58 -9.096 0.589 7.465 1.00 0.00 H new ATOM 834 N ILE A 59 -1.986 2.438 2.977 1.00 0.00 N ATOM 835 CA ILE A 59 -0.756 2.321 2.214 1.00 0.00 C ATOM 836 C ILE A 59 -0.448 3.661 1.541 1.00 0.00 C ATOM 837 O ILE A 59 0.660 4.180 1.661 1.00 0.00 O ATOM 838 CB ILE A 59 -0.840 1.148 1.236 1.00 0.00 C ATOM 839 CG1 ILE A 59 -1.041 -0.173 1.982 1.00 0.00 C ATOM 840 CG2 ILE A 59 0.386 1.107 0.320 1.00 0.00 C ATOM 841 CD1 ILE A 59 -1.777 -1.190 1.106 1.00 0.00 C ATOM 0 H ILE A 59 -2.639 1.664 2.854 1.00 0.00 H new ATOM 0 HA ILE A 59 0.081 2.095 2.875 1.00 0.00 H new ATOM 0 HB ILE A 59 -1.712 1.296 0.599 1.00 0.00 H new ATOM 0 HG12 ILE A 59 -0.074 -0.577 2.281 1.00 0.00 H new ATOM 0 HG13 ILE A 59 -1.608 0.004 2.896 1.00 0.00 H new ATOM 0 HG21 ILE A 59 0.300 0.264 -0.365 1.00 0.00 H new ATOM 0 HG22 ILE A 59 0.445 2.034 -0.251 1.00 0.00 H new ATOM 0 HG23 ILE A 59 1.287 0.995 0.923 1.00 0.00 H new ATOM 0 HD11 ILE A 59 -1.907 -2.120 1.659 1.00 0.00 H new ATOM 0 HD12 ILE A 59 -2.754 -0.793 0.829 1.00 0.00 H new ATOM 0 HD13 ILE A 59 -1.195 -1.383 0.205 1.00 0.00 H new ATOM 852 N HIS A 60 -1.450 4.182 0.849 1.00 0.00 N ATOM 853 CA HIS A 60 -1.302 5.451 0.157 1.00 0.00 C ATOM 854 C HIS A 60 -0.719 6.492 1.115 1.00 0.00 C ATOM 855 O HIS A 60 0.351 7.045 0.860 1.00 0.00 O ATOM 856 CB HIS A 60 -2.630 5.893 -0.461 1.00 0.00 C ATOM 857 CG HIS A 60 -2.836 5.415 -1.879 1.00 0.00 C ATOM 858 ND1 HIS A 60 -3.318 4.233 -2.360 1.00 0.00 N flip ATOM 859 CD2 HIS A 60 -2.533 6.192 -2.984 1.00 0.00 C flip ATOM 860 CE1 HIS A 60 -3.309 4.285 -3.686 1.00 0.00 C flip ATOM 861 NE2 HIS A 60 -2.822 5.499 -4.075 1.00 0.00 N flip ATOM 0 H HIS A 60 -2.368 3.748 0.753 1.00 0.00 H new ATOM 0 HA HIS A 60 -0.603 5.337 -0.672 1.00 0.00 H new ATOM 0 HB2 HIS A 60 -3.448 5.525 0.158 1.00 0.00 H new ATOM 0 HB3 HIS A 60 -2.683 6.982 -0.444 1.00 0.00 H new ATOM 0 HD2 HIS A 60 -2.129 7.193 -2.960 1.00 0.00 H new ATOM 0 HE1 HIS A 60 -3.634 3.496 -4.348 1.00 0.00 H new ATOM 0 HE2 HIS A 60 -2.702 5.817 -5.037 1.00 0.00 H new ATOM 868 N ASP A 61 -1.447 6.728 2.196 1.00 0.00 N ATOM 869 CA ASP A 61 -1.016 7.693 3.192 1.00 0.00 C ATOM 870 C ASP A 61 0.407 7.353 3.643 1.00 0.00 C ATOM 871 O ASP A 61 1.285 8.215 3.638 1.00 0.00 O ATOM 872 CB ASP A 61 -1.923 7.656 4.424 1.00 0.00 C ATOM 873 CG ASP A 61 -2.037 8.979 5.184 1.00 0.00 C ATOM 874 OD1 ASP A 61 -1.529 9.988 4.647 1.00 0.00 O ATOM 875 OD2 ASP A 61 -2.629 8.952 6.284 1.00 0.00 O ATOM 0 H ASP A 61 -2.333 6.267 2.404 1.00 0.00 H new ATOM 0 HA ASP A 61 -1.060 8.685 2.741 1.00 0.00 H new ATOM 0 HB2 ASP A 61 -2.921 7.346 4.113 1.00 0.00 H new ATOM 0 HB3 ASP A 61 -1.551 6.893 5.107 1.00 0.00 H new ATOM 879 N PHE A 62 0.589 6.097 4.022 1.00 0.00 N ATOM 880 CA PHE A 62 1.890 5.634 4.473 1.00 0.00 C ATOM 881 C PHE A 62 2.967 5.911 3.422 1.00 0.00 C ATOM 882 O PHE A 62 4.087 6.291 3.761 1.00 0.00 O ATOM 883 CB PHE A 62 1.778 4.122 4.684 1.00 0.00 C ATOM 884 CG PHE A 62 3.120 3.389 4.658 1.00 0.00 C ATOM 885 CD1 PHE A 62 3.857 3.277 5.795 1.00 0.00 C ATOM 886 CD2 PHE A 62 3.576 2.848 3.496 1.00 0.00 C ATOM 887 CE1 PHE A 62 5.103 2.597 5.769 1.00 0.00 C ATOM 888 CE2 PHE A 62 4.822 2.167 3.471 1.00 0.00 C ATOM 889 CZ PHE A 62 5.559 2.055 4.609 1.00 0.00 C ATOM 0 H PHE A 62 -0.142 5.386 4.026 1.00 0.00 H new ATOM 0 HA PHE A 62 2.172 6.154 5.389 1.00 0.00 H new ATOM 0 HB2 PHE A 62 1.292 3.934 5.641 1.00 0.00 H new ATOM 0 HB3 PHE A 62 1.133 3.705 3.911 1.00 0.00 H new ATOM 0 HD1 PHE A 62 3.495 3.705 6.718 1.00 0.00 H new ATOM 0 HD2 PHE A 62 2.991 2.936 2.593 1.00 0.00 H new ATOM 0 HE1 PHE A 62 5.689 2.510 6.672 1.00 0.00 H new ATOM 0 HE2 PHE A 62 5.184 1.738 2.549 1.00 0.00 H new ATOM 0 HZ PHE A 62 6.506 1.536 4.591 1.00 0.00 H new ATOM 898 N ASN A 63 2.590 5.712 2.169 1.00 0.00 N ATOM 899 CA ASN A 63 3.510 5.937 1.065 1.00 0.00 C ATOM 900 C ASN A 63 3.885 7.419 1.015 1.00 0.00 C ATOM 901 O ASN A 63 5.025 7.763 0.703 1.00 0.00 O ATOM 902 CB ASN A 63 2.867 5.565 -0.272 1.00 0.00 C ATOM 903 CG ASN A 63 3.497 4.298 -0.851 1.00 0.00 C ATOM 904 OD1 ASN A 63 2.782 3.196 -0.646 1.00 0.00 O flip ATOM 905 ND2 ASN A 63 4.564 4.319 -1.444 1.00 0.00 N flip ATOM 0 H ASN A 63 1.660 5.397 1.892 1.00 0.00 H new ATOM 0 HA ASN A 63 4.390 5.315 1.226 1.00 0.00 H new ATOM 0 HB2 ASN A 63 1.796 5.413 -0.135 1.00 0.00 H new ATOM 0 HB3 ASN A 63 2.984 6.388 -0.977 1.00 0.00 H new ATOM 0 HD21 ASN A 63 5.062 5.201 -1.567 1.00 0.00 H new ATOM 0 HD22 ASN A 63 4.957 3.455 -1.817 1.00 0.00 H new ATOM 911 N ARG A 64 2.907 8.256 1.326 1.00 0.00 N ATOM 912 CA ARG A 64 3.121 9.693 1.319 1.00 0.00 C ATOM 913 C ARG A 64 4.035 10.098 2.477 1.00 0.00 C ATOM 914 O ARG A 64 5.091 10.692 2.260 1.00 0.00 O ATOM 915 CB ARG A 64 1.796 10.448 1.436 1.00 0.00 C ATOM 916 CG ARG A 64 0.862 10.101 0.275 1.00 0.00 C ATOM 917 CD ARG A 64 1.118 11.013 -0.927 1.00 0.00 C ATOM 918 NE ARG A 64 1.029 10.234 -2.181 1.00 0.00 N ATOM 919 CZ ARG A 64 -0.122 9.852 -2.749 1.00 0.00 C ATOM 920 NH1 ARG A 64 -1.290 10.175 -2.177 1.00 0.00 N ATOM 921 NH2 ARG A 64 -0.107 9.147 -3.888 1.00 0.00 N ATOM 0 H ARG A 64 1.964 7.967 1.585 1.00 0.00 H new ATOM 0 HA ARG A 64 3.592 9.954 0.371 1.00 0.00 H new ATOM 0 HB2 ARG A 64 1.314 10.199 2.382 1.00 0.00 H new ATOM 0 HB3 ARG A 64 1.985 11.521 1.447 1.00 0.00 H new ATOM 0 HG2 ARG A 64 1.009 9.061 -0.016 1.00 0.00 H new ATOM 0 HG3 ARG A 64 -0.175 10.199 0.596 1.00 0.00 H new ATOM 0 HD2 ARG A 64 0.390 11.824 -0.940 1.00 0.00 H new ATOM 0 HD3 ARG A 64 2.103 11.471 -0.843 1.00 0.00 H new ATOM 0 HE ARG A 64 1.900 9.971 -2.643 1.00 0.00 H new ATOM 0 HH11 ARG A 64 -1.302 10.711 -1.310 1.00 0.00 H new ATOM 0 HH12 ARG A 64 -2.167 9.884 -2.609 1.00 0.00 H new ATOM 0 HH21 ARG A 64 0.782 8.901 -4.324 1.00 0.00 H new ATOM 0 HH22 ARG A 64 -0.984 8.857 -4.320 1.00 0.00 H new ATOM 932 N ARG A 65 3.597 9.763 3.681 1.00 0.00 N ATOM 933 CA ARG A 65 4.363 10.083 4.874 1.00 0.00 C ATOM 934 C ARG A 65 5.799 9.577 4.734 1.00 0.00 C ATOM 935 O ARG A 65 6.743 10.257 5.135 1.00 0.00 O ATOM 936 CB ARG A 65 3.728 9.463 6.120 1.00 0.00 C ATOM 937 CG ARG A 65 2.423 10.175 6.484 1.00 0.00 C ATOM 938 CD ARG A 65 1.231 9.222 6.376 1.00 0.00 C ATOM 939 NE ARG A 65 0.671 8.958 7.720 1.00 0.00 N ATOM 940 CZ ARG A 65 0.158 9.904 8.519 1.00 0.00 C ATOM 941 NH1 ARG A 65 0.134 11.182 8.115 1.00 0.00 N ATOM 942 NH2 ARG A 65 -0.327 9.573 9.723 1.00 0.00 N ATOM 0 H ARG A 65 2.720 9.272 3.857 1.00 0.00 H new ATOM 0 HA ARG A 65 4.366 11.167 4.985 1.00 0.00 H new ATOM 0 HB2 ARG A 65 3.532 8.405 5.944 1.00 0.00 H new ATOM 0 HB3 ARG A 65 4.425 9.524 6.956 1.00 0.00 H new ATOM 0 HG2 ARG A 65 2.489 10.567 7.499 1.00 0.00 H new ATOM 0 HG3 ARG A 65 2.273 11.028 5.822 1.00 0.00 H new ATOM 0 HD2 ARG A 65 0.465 9.656 5.733 1.00 0.00 H new ATOM 0 HD3 ARG A 65 1.544 8.286 5.913 1.00 0.00 H new ATOM 0 HE ARG A 65 0.676 7.996 8.060 1.00 0.00 H new ATOM 0 HH11 ARG A 65 0.506 11.435 7.199 1.00 0.00 H new ATOM 0 HH12 ARG A 65 -0.256 11.902 8.723 1.00 0.00 H new ATOM 0 HH21 ARG A 65 -0.306 8.601 10.032 1.00 0.00 H new ATOM 0 HH22 ARG A 65 -0.717 10.293 10.331 1.00 0.00 H new