USER MOD reduce.3.24.130724 H: found=0, std=0, add=425, rem=0, adj=11 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 24 LYS NZ :NH3+ 139:sc= 0.338 (180deg=0) USER MOD Set 1.2: A 30 THR OG1 : rot 180:sc= 0.316 USER MOD Single : A 22 LYS NZ :NH3+ -150:sc= -0.0455 (180deg=-0.402) USER MOD Single : A 25 ASN : amide:sc= -1.72 K(o=-1.7,f=-2.4!) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 32 TYR OH : 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= 0 USER MOD Single : A 45 THR OG1 : rot 180:sc= 0 USER MOD Single : A 50 GLN : amide:sc= -0.0201 X(o=-0.02,f=0) USER MOD Single : A 51 HIS :FLIP no HD1:sc= -1.26 F(o=-2,f=-1.3) USER MOD Single : A 54 ASN : amide:sc=-0.00779 X(o=-0.0078,f=-0.14) USER MOD Single : A 55 CYS SG : rot -23:sc= -3.41 USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD Single : A 60 HIS : no HD1:sc= -0.357 X(o=-0.36,f=0.083) USER MOD Single : A 63 ASN :FLIP amide:sc= 0 F(o=-0.66,f=0) USER MOD ----------------------------------------------------------------- ATOM 161 N GLU A 15 -8.744 -5.920 10.847 1.00 0.00 N ATOM 162 CA GLU A 15 -8.759 -4.706 10.050 1.00 0.00 C ATOM 163 C GLU A 15 -7.409 -3.993 10.142 1.00 0.00 C ATOM 164 O GLU A 15 -6.877 -3.803 11.234 1.00 0.00 O ATOM 165 CB GLU A 15 -9.899 -3.781 10.481 1.00 0.00 C ATOM 166 CG GLU A 15 -10.748 -3.359 9.280 1.00 0.00 C ATOM 167 CD GLU A 15 -10.993 -1.848 9.288 1.00 0.00 C ATOM 168 OE1 GLU A 15 -10.042 -1.119 9.641 1.00 0.00 O ATOM 169 OE2 GLU A 15 -12.129 -1.457 8.940 1.00 0.00 O ATOM 0 HA GLU A 15 -8.932 -4.980 9.009 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -10.526 -4.289 11.214 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -9.490 -2.897 10.970 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -10.246 -3.645 8.356 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -11.702 -3.886 9.301 1.00 0.00 H new ATOM 174 N VAL A 16 -6.894 -3.615 8.981 1.00 0.00 N ATOM 175 CA VAL A 16 -5.616 -2.927 8.917 1.00 0.00 C ATOM 176 C VAL A 16 -5.699 -1.632 9.727 1.00 0.00 C ATOM 177 O VAL A 16 -6.590 -0.813 9.506 1.00 0.00 O ATOM 178 CB VAL A 16 -5.219 -2.696 7.458 1.00 0.00 C ATOM 179 CG1 VAL A 16 -4.165 -1.593 7.346 1.00 0.00 C ATOM 180 CG2 VAL A 16 -4.726 -3.993 6.812 1.00 0.00 C ATOM 0 H VAL A 16 -7.339 -3.772 8.077 1.00 0.00 H new ATOM 0 HA VAL A 16 -4.830 -3.538 9.360 1.00 0.00 H new ATOM 0 HB VAL A 16 -6.106 -2.368 6.917 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -3.900 -1.448 6.299 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -4.566 -0.664 7.751 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -3.277 -1.880 7.909 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -4.450 -3.801 5.775 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -3.857 -4.363 7.356 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -5.519 -4.740 6.844 1.00 0.00 H new ATOM 190 N GLU A 17 -4.758 -1.485 10.648 1.00 0.00 N ATOM 191 CA GLU A 17 -4.714 -0.304 11.492 1.00 0.00 C ATOM 192 C GLU A 17 -3.921 0.809 10.804 1.00 0.00 C ATOM 193 O GLU A 17 -4.376 1.950 10.737 1.00 0.00 O ATOM 194 CB GLU A 17 -4.122 -0.631 12.864 1.00 0.00 C ATOM 195 CG GLU A 17 -3.562 0.626 13.534 1.00 0.00 C ATOM 196 CD GLU A 17 -3.119 0.331 14.969 1.00 0.00 C ATOM 197 OE1 GLU A 17 -3.649 -0.648 15.537 1.00 0.00 O ATOM 198 OE2 GLU A 17 -2.259 1.090 15.463 1.00 0.00 O ATOM 0 H GLU A 17 -4.020 -2.165 10.828 1.00 0.00 H new ATOM 0 HA GLU A 17 -5.735 0.045 11.648 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -4.889 -1.074 13.499 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -3.331 -1.373 12.755 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -2.716 1.003 12.959 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -4.320 1.409 13.537 1.00 0.00 H new ATOM 203 N ARG A 18 -2.748 0.439 10.311 1.00 0.00 N ATOM 204 CA ARG A 18 -1.888 1.392 9.631 1.00 0.00 C ATOM 205 C ARG A 18 -0.578 0.721 9.212 1.00 0.00 C ATOM 206 O ARG A 18 -0.263 -0.375 9.674 1.00 0.00 O ATOM 207 CB ARG A 18 -1.575 2.590 10.529 1.00 0.00 C ATOM 208 CG ARG A 18 -0.383 2.295 11.441 1.00 0.00 C ATOM 209 CD ARG A 18 -0.120 3.463 12.395 1.00 0.00 C ATOM 210 NE ARG A 18 0.145 4.697 11.623 1.00 0.00 N ATOM 211 CZ ARG A 18 0.158 5.926 12.154 1.00 0.00 C ATOM 212 NH1 ARG A 18 -0.080 6.094 13.462 1.00 0.00 N ATOM 213 NH2 ARG A 18 0.408 6.989 11.377 1.00 0.00 N ATOM 0 H ARG A 18 -2.373 -0.508 10.369 1.00 0.00 H new ATOM 0 HA ARG A 18 -2.419 1.744 8.746 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -1.359 3.464 9.914 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -2.449 2.834 11.134 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -0.575 1.388 12.015 1.00 0.00 H new ATOM 0 HG3 ARG A 18 0.504 2.108 10.836 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -0.980 3.611 13.048 1.00 0.00 H new ATOM 0 HD3 ARG A 18 0.732 3.235 13.036 1.00 0.00 H new ATOM 0 HE ARG A 18 0.329 4.606 10.624 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -0.271 5.285 14.054 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -0.070 7.031 13.866 1.00 0.00 H new ATOM 0 HH21 ARG A 18 0.588 6.862 10.381 1.00 0.00 H new ATOM 0 HH22 ARG A 18 0.418 7.925 11.781 1.00 0.00 H new ATOM 224 N ILE A 19 0.151 1.407 8.344 1.00 0.00 N ATOM 225 CA ILE A 19 1.419 0.890 7.859 1.00 0.00 C ATOM 226 C ILE A 19 2.556 1.468 8.703 1.00 0.00 C ATOM 227 O ILE A 19 2.641 2.680 8.890 1.00 0.00 O ATOM 228 CB ILE A 19 1.569 1.158 6.360 1.00 0.00 C ATOM 229 CG1 ILE A 19 0.242 0.939 5.629 1.00 0.00 C ATOM 230 CG2 ILE A 19 2.698 0.317 5.762 1.00 0.00 C ATOM 231 CD1 ILE A 19 -0.035 -0.552 5.430 1.00 0.00 C ATOM 0 H ILE A 19 -0.112 2.316 7.964 1.00 0.00 H new ATOM 0 HA ILE A 19 1.456 -0.194 7.971 1.00 0.00 H new ATOM 0 HB ILE A 19 1.842 2.205 6.226 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -0.570 1.390 6.199 1.00 0.00 H new ATOM 0 HG13 ILE A 19 0.269 1.440 4.661 1.00 0.00 H new ATOM 0 HG21 ILE A 19 2.783 0.527 4.696 1.00 0.00 H new ATOM 0 HG22 ILE A 19 3.637 0.565 6.256 1.00 0.00 H new ATOM 0 HG23 ILE A 19 2.480 -0.741 5.907 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -0.984 -0.679 4.908 1.00 0.00 H new ATOM 0 HD12 ILE A 19 0.766 -0.995 4.839 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -0.086 -1.045 6.401 1.00 0.00 H new ATOM 242 N VAL A 20 3.402 0.572 9.191 1.00 0.00 N ATOM 243 CA VAL A 20 4.530 0.977 10.012 1.00 0.00 C ATOM 244 C VAL A 20 5.824 0.803 9.214 1.00 0.00 C ATOM 245 O VAL A 20 6.877 1.295 9.617 1.00 0.00 O ATOM 246 CB VAL A 20 4.529 0.196 11.327 1.00 0.00 C ATOM 247 CG1 VAL A 20 4.379 1.137 12.524 1.00 0.00 C ATOM 248 CG2 VAL A 20 3.433 -0.871 11.329 1.00 0.00 C ATOM 0 H VAL A 20 3.328 -0.433 9.033 1.00 0.00 H new ATOM 0 HA VAL A 20 4.450 2.031 10.277 1.00 0.00 H new ATOM 0 HB VAL A 20 5.490 -0.310 11.417 1.00 0.00 H new ATOM 0 HG11 VAL A 20 4.381 0.556 13.446 1.00 0.00 H new ATOM 0 HG12 VAL A 20 5.209 1.843 12.538 1.00 0.00 H new ATOM 0 HG13 VAL A 20 3.439 1.683 12.442 1.00 0.00 H new ATOM 0 HG21 VAL A 20 3.454 -1.412 12.275 1.00 0.00 H new ATOM 0 HG22 VAL A 20 2.461 -0.394 11.205 1.00 0.00 H new ATOM 0 HG23 VAL A 20 3.602 -1.568 10.508 1.00 0.00 H new ATOM 258 N ASP A 21 5.703 0.101 8.097 1.00 0.00 N ATOM 259 CA ASP A 21 6.850 -0.146 7.240 1.00 0.00 C ATOM 260 C ASP A 21 6.387 -0.862 5.970 1.00 0.00 C ATOM 261 O ASP A 21 5.224 -1.248 5.859 1.00 0.00 O ATOM 262 CB ASP A 21 7.878 -1.038 7.938 1.00 0.00 C ATOM 263 CG ASP A 21 9.328 -0.821 7.497 1.00 0.00 C ATOM 264 OD1 ASP A 21 9.530 0.045 6.619 1.00 0.00 O ATOM 265 OD2 ASP A 21 10.200 -1.526 8.049 1.00 0.00 O ATOM 0 H ASP A 21 4.828 -0.305 7.766 1.00 0.00 H new ATOM 0 HA ASP A 21 7.308 0.815 7.005 1.00 0.00 H new ATOM 0 HB2 ASP A 21 7.812 -0.870 9.013 1.00 0.00 H new ATOM 0 HB3 ASP A 21 7.612 -2.080 7.761 1.00 0.00 H new ATOM 269 N LYS A 22 7.321 -1.018 5.042 1.00 0.00 N ATOM 270 CA LYS A 22 7.023 -1.680 3.784 1.00 0.00 C ATOM 271 C LYS A 22 8.331 -2.094 3.108 1.00 0.00 C ATOM 272 O LYS A 22 9.296 -1.331 3.096 1.00 0.00 O ATOM 273 CB LYS A 22 6.132 -0.795 2.910 1.00 0.00 C ATOM 274 CG LYS A 22 5.993 -1.379 1.502 1.00 0.00 C ATOM 275 CD LYS A 22 6.262 -0.312 0.439 1.00 0.00 C ATOM 276 CE LYS A 22 7.029 -0.900 -0.747 1.00 0.00 C ATOM 277 NZ LYS A 22 8.411 -1.247 -0.349 1.00 0.00 N ATOM 0 H LYS A 22 8.284 -0.697 5.137 1.00 0.00 H new ATOM 0 HA LYS A 22 6.452 -2.592 3.960 1.00 0.00 H new ATOM 0 HB2 LYS A 22 5.147 -0.700 3.367 1.00 0.00 H new ATOM 0 HB3 LYS A 22 6.555 0.208 2.852 1.00 0.00 H new ATOM 0 HG2 LYS A 22 6.691 -2.207 1.377 1.00 0.00 H new ATOM 0 HG3 LYS A 22 4.990 -1.785 1.370 1.00 0.00 H new ATOM 0 HD2 LYS A 22 5.317 0.108 0.093 1.00 0.00 H new ATOM 0 HD3 LYS A 22 6.834 0.506 0.877 1.00 0.00 H new ATOM 0 HE2 LYS A 22 6.516 -1.789 -1.115 1.00 0.00 H new ATOM 0 HE3 LYS A 22 7.050 -0.182 -1.567 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 9.043 -1.153 -1.170 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 8.726 -0.605 0.406 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 8.437 -2.227 -0.003 1.00 0.00 H new ATOM 287 N ARG A 23 8.323 -3.302 2.562 1.00 0.00 N ATOM 288 CA ARG A 23 9.498 -3.825 1.887 1.00 0.00 C ATOM 289 C ARG A 23 9.099 -4.939 0.916 1.00 0.00 C ATOM 290 O ARG A 23 7.918 -5.259 0.785 1.00 0.00 O ATOM 291 CB ARG A 23 10.513 -4.374 2.892 1.00 0.00 C ATOM 292 CG ARG A 23 11.893 -3.753 2.671 1.00 0.00 C ATOM 293 CD ARG A 23 12.599 -3.498 4.004 1.00 0.00 C ATOM 294 NE ARG A 23 13.975 -4.044 3.960 1.00 0.00 N ATOM 295 CZ ARG A 23 14.938 -3.591 3.147 1.00 0.00 C ATOM 296 NH1 ARG A 23 14.682 -2.582 2.303 1.00 0.00 N ATOM 297 NH2 ARG A 23 16.156 -4.148 3.176 1.00 0.00 N ATOM 0 H ARG A 23 7.521 -3.933 2.574 1.00 0.00 H new ATOM 0 HA ARG A 23 9.957 -3.004 1.336 1.00 0.00 H new ATOM 0 HB2 ARG A 23 10.175 -4.165 3.907 1.00 0.00 H new ATOM 0 HB3 ARG A 23 10.578 -5.458 2.794 1.00 0.00 H new ATOM 0 HG2 ARG A 23 12.500 -4.417 2.055 1.00 0.00 H new ATOM 0 HG3 ARG A 23 11.791 -2.816 2.124 1.00 0.00 H new ATOM 0 HD2 ARG A 23 12.630 -2.428 4.210 1.00 0.00 H new ATOM 0 HD3 ARG A 23 12.040 -3.963 4.816 1.00 0.00 H new ATOM 0 HE ARG A 23 14.204 -4.814 4.589 1.00 0.00 H new ATOM 0 HH11 ARG A 23 13.754 -2.159 2.280 1.00 0.00 H new ATOM 0 HH12 ARG A 23 15.415 -2.237 1.684 1.00 0.00 H new ATOM 0 HH21 ARG A 23 16.350 -4.917 3.817 1.00 0.00 H new ATOM 0 HH22 ARG A 23 16.889 -3.803 2.557 1.00 0.00 H new ATOM 308 N LYS A 24 10.105 -5.499 0.262 1.00 0.00 N ATOM 309 CA LYS A 24 9.874 -6.570 -0.693 1.00 0.00 C ATOM 310 C LYS A 24 10.529 -7.855 -0.180 1.00 0.00 C ATOM 311 O LYS A 24 11.396 -7.808 0.691 1.00 0.00 O ATOM 312 CB LYS A 24 10.345 -6.155 -2.088 1.00 0.00 C ATOM 313 CG LYS A 24 9.182 -6.156 -3.082 1.00 0.00 C ATOM 314 CD LYS A 24 9.642 -5.689 -4.465 1.00 0.00 C ATOM 315 CE LYS A 24 9.914 -4.184 -4.472 1.00 0.00 C ATOM 316 NZ LYS A 24 8.648 -3.428 -4.594 1.00 0.00 N ATOM 0 H LYS A 24 11.083 -5.231 0.374 1.00 0.00 H new ATOM 0 HA LYS A 24 8.807 -6.771 -0.789 1.00 0.00 H new ATOM 0 HB2 LYS A 24 10.790 -5.161 -2.045 1.00 0.00 H new ATOM 0 HB3 LYS A 24 11.122 -6.838 -2.431 1.00 0.00 H new ATOM 0 HG2 LYS A 24 8.762 -7.159 -3.154 1.00 0.00 H new ATOM 0 HG3 LYS A 24 8.388 -5.503 -2.719 1.00 0.00 H new ATOM 0 HD2 LYS A 24 10.545 -6.227 -4.753 1.00 0.00 H new ATOM 0 HD3 LYS A 24 8.879 -5.928 -5.206 1.00 0.00 H new ATOM 0 HE2 LYS A 24 10.428 -3.897 -3.555 1.00 0.00 H new ATOM 0 HE3 LYS A 24 10.576 -3.932 -5.301 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 8.675 -2.602 -3.963 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 8.527 -3.109 -5.577 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 7.851 -4.041 -4.329 1.00 0.00 H new ATOM 326 N ASN A 25 10.088 -8.971 -0.742 1.00 0.00 N ATOM 327 CA ASN A 25 10.620 -10.265 -0.353 1.00 0.00 C ATOM 328 C ASN A 25 11.665 -10.711 -1.377 1.00 0.00 C ATOM 329 O ASN A 25 11.845 -10.064 -2.407 1.00 0.00 O ATOM 330 CB ASN A 25 9.517 -11.323 -0.310 1.00 0.00 C ATOM 331 CG ASN A 25 8.381 -10.895 0.621 1.00 0.00 C ATOM 332 OD1 ASN A 25 8.271 -11.338 1.753 1.00 0.00 O ATOM 333 ND2 ASN A 25 7.545 -10.012 0.083 1.00 0.00 N ATOM 0 H ASN A 25 9.368 -9.005 -1.464 1.00 0.00 H new ATOM 0 HA ASN A 25 11.061 -10.164 0.639 1.00 0.00 H new ATOM 0 HB2 ASN A 25 9.126 -11.487 -1.314 1.00 0.00 H new ATOM 0 HB3 ASN A 25 9.932 -12.272 0.029 1.00 0.00 H new ATOM 0 HD21 ASN A 25 6.753 -9.664 0.624 1.00 0.00 H new ATOM 0 HD22 ASN A 25 7.695 -9.683 -0.871 1.00 0.00 H new ATOM 339 N LYS A 26 12.327 -11.814 -1.059 1.00 0.00 N ATOM 340 CA LYS A 26 13.348 -12.355 -1.939 1.00 0.00 C ATOM 341 C LYS A 26 12.752 -12.579 -3.329 1.00 0.00 C ATOM 342 O LYS A 26 13.433 -12.400 -4.337 1.00 0.00 O ATOM 343 CB LYS A 26 13.971 -13.612 -1.328 1.00 0.00 C ATOM 344 CG LYS A 26 15.336 -13.907 -1.954 1.00 0.00 C ATOM 345 CD LYS A 26 15.188 -14.768 -3.210 1.00 0.00 C ATOM 346 CE LYS A 26 14.597 -16.138 -2.869 1.00 0.00 C ATOM 347 NZ LYS A 26 14.870 -17.105 -3.955 1.00 0.00 N ATOM 0 H LYS A 26 12.176 -12.348 -0.203 1.00 0.00 H new ATOM 0 HA LYS A 26 14.166 -11.644 -2.054 1.00 0.00 H new ATOM 0 HB2 LYS A 26 14.081 -13.481 -0.252 1.00 0.00 H new ATOM 0 HB3 LYS A 26 13.306 -14.462 -1.479 1.00 0.00 H new ATOM 0 HG2 LYS A 26 15.834 -12.971 -2.207 1.00 0.00 H new ATOM 0 HG3 LYS A 26 15.969 -14.420 -1.230 1.00 0.00 H new ATOM 0 HD2 LYS A 26 14.546 -14.260 -3.930 1.00 0.00 H new ATOM 0 HD3 LYS A 26 16.161 -14.896 -3.685 1.00 0.00 H new ATOM 0 HE2 LYS A 26 15.023 -16.502 -1.934 1.00 0.00 H new ATOM 0 HE3 LYS A 26 13.522 -16.049 -2.715 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 14.462 -18.029 -3.708 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 14.442 -16.764 -4.839 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 15.898 -17.203 -4.082 1.00 0.00 H new ATOM 357 N LYS A 27 11.484 -12.967 -3.339 1.00 0.00 N ATOM 358 CA LYS A 27 10.788 -13.217 -4.590 1.00 0.00 C ATOM 359 C LYS A 27 10.560 -11.890 -5.316 1.00 0.00 C ATOM 360 O LYS A 27 10.520 -11.849 -6.544 1.00 0.00 O ATOM 361 CB LYS A 27 9.502 -14.008 -4.338 1.00 0.00 C ATOM 362 CG LYS A 27 9.754 -15.513 -4.455 1.00 0.00 C ATOM 363 CD LYS A 27 8.865 -16.136 -5.533 1.00 0.00 C ATOM 364 CE LYS A 27 9.582 -17.288 -6.238 1.00 0.00 C ATOM 365 NZ LYS A 27 9.067 -18.590 -5.758 1.00 0.00 N ATOM 0 H LYS A 27 10.921 -13.114 -2.501 1.00 0.00 H new ATOM 0 HA LYS A 27 11.396 -13.840 -5.246 1.00 0.00 H new ATOM 0 HB2 LYS A 27 9.116 -13.776 -3.345 1.00 0.00 H new ATOM 0 HB3 LYS A 27 8.738 -13.706 -5.055 1.00 0.00 H new ATOM 0 HG2 LYS A 27 10.802 -15.692 -4.695 1.00 0.00 H new ATOM 0 HG3 LYS A 27 9.560 -15.993 -3.496 1.00 0.00 H new ATOM 0 HD2 LYS A 27 7.942 -16.500 -5.082 1.00 0.00 H new ATOM 0 HD3 LYS A 27 8.586 -15.376 -6.263 1.00 0.00 H new ATOM 0 HE2 LYS A 27 9.439 -17.208 -7.316 1.00 0.00 H new ATOM 0 HE3 LYS A 27 10.654 -17.224 -6.054 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 9.564 -19.362 -6.247 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 9.226 -18.670 -4.733 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 8.048 -18.655 -5.956 1.00 0.00 H new ATOM 375 N GLY A 28 10.419 -10.836 -4.526 1.00 0.00 N ATOM 376 CA GLY A 28 10.196 -9.511 -5.078 1.00 0.00 C ATOM 377 C GLY A 28 8.763 -9.042 -4.821 1.00 0.00 C ATOM 378 O GLY A 28 8.320 -8.045 -5.388 1.00 0.00 O ATOM 0 H GLY A 28 10.455 -10.873 -3.507 1.00 0.00 H new ATOM 0 HA2 GLY A 28 10.898 -8.806 -4.634 1.00 0.00 H new ATOM 0 HA3 GLY A 28 10.391 -9.523 -6.150 1.00 0.00 H new ATOM 382 N LYS A 29 8.077 -9.784 -3.964 1.00 0.00 N ATOM 383 CA LYS A 29 6.703 -9.458 -3.624 1.00 0.00 C ATOM 384 C LYS A 29 6.688 -8.271 -2.657 1.00 0.00 C ATOM 385 O LYS A 29 7.482 -8.222 -1.719 1.00 0.00 O ATOM 386 CB LYS A 29 5.974 -10.693 -3.091 1.00 0.00 C ATOM 387 CG LYS A 29 5.987 -11.824 -4.121 1.00 0.00 C ATOM 388 CD LYS A 29 4.698 -11.832 -4.944 1.00 0.00 C ATOM 389 CE LYS A 29 4.110 -13.242 -5.030 1.00 0.00 C ATOM 390 NZ LYS A 29 2.784 -13.292 -4.377 1.00 0.00 N ATOM 0 H LYS A 29 8.448 -10.610 -3.495 1.00 0.00 H new ATOM 0 HA LYS A 29 6.154 -9.152 -4.515 1.00 0.00 H new ATOM 0 HB2 LYS A 29 6.448 -11.030 -2.169 1.00 0.00 H new ATOM 0 HB3 LYS A 29 4.945 -10.434 -2.843 1.00 0.00 H new ATOM 0 HG2 LYS A 29 6.845 -11.707 -4.783 1.00 0.00 H new ATOM 0 HG3 LYS A 29 6.104 -12.781 -3.613 1.00 0.00 H new ATOM 0 HD2 LYS A 29 3.970 -11.158 -4.493 1.00 0.00 H new ATOM 0 HD3 LYS A 29 4.901 -11.457 -5.947 1.00 0.00 H new ATOM 0 HE2 LYS A 29 4.019 -13.541 -6.074 1.00 0.00 H new ATOM 0 HE3 LYS A 29 4.784 -13.953 -4.552 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 2.400 -14.256 -4.445 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 2.880 -13.027 -3.376 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 2.139 -12.628 -4.851 1.00 0.00 H new ATOM 400 N THR A 30 5.778 -7.345 -2.920 1.00 0.00 N ATOM 401 CA THR A 30 5.650 -6.164 -2.086 1.00 0.00 C ATOM 402 C THR A 30 4.891 -6.498 -0.800 1.00 0.00 C ATOM 403 O THR A 30 3.845 -7.143 -0.842 1.00 0.00 O ATOM 404 CB THR A 30 4.982 -5.067 -2.918 1.00 0.00 C ATOM 405 OG1 THR A 30 5.939 -4.769 -3.931 1.00 0.00 O ATOM 406 CG2 THR A 30 4.834 -3.755 -2.147 1.00 0.00 C ATOM 0 H THR A 30 5.122 -7.389 -3.700 1.00 0.00 H new ATOM 0 HA THR A 30 6.626 -5.800 -1.765 1.00 0.00 H new ATOM 0 HB THR A 30 4.000 -5.407 -3.245 1.00 0.00 H new ATOM 0 HG1 THR A 30 5.587 -4.068 -4.518 1.00 0.00 H new ATOM 0 HG21 THR A 30 4.354 -3.011 -2.783 1.00 0.00 H new ATOM 0 HG22 THR A 30 4.223 -3.921 -1.260 1.00 0.00 H new ATOM 0 HG23 THR A 30 5.819 -3.396 -1.848 1.00 0.00 H new ATOM 414 N GLU A 31 5.449 -6.045 0.313 1.00 0.00 N ATOM 415 CA GLU A 31 4.838 -6.287 1.609 1.00 0.00 C ATOM 416 C GLU A 31 4.822 -5.000 2.437 1.00 0.00 C ATOM 417 O GLU A 31 5.754 -4.202 2.369 1.00 0.00 O ATOM 418 CB GLU A 31 5.562 -7.409 2.355 1.00 0.00 C ATOM 419 CG GLU A 31 4.899 -8.763 2.086 1.00 0.00 C ATOM 420 CD GLU A 31 5.700 -9.901 2.721 1.00 0.00 C ATOM 421 OE1 GLU A 31 6.231 -9.672 3.829 1.00 0.00 O ATOM 422 OE2 GLU A 31 5.762 -10.974 2.084 1.00 0.00 O ATOM 0 H GLU A 31 6.318 -5.512 0.344 1.00 0.00 H new ATOM 0 HA GLU A 31 3.808 -6.606 1.449 1.00 0.00 H new ATOM 0 HB2 GLU A 31 6.606 -7.443 2.044 1.00 0.00 H new ATOM 0 HB3 GLU A 31 5.555 -7.203 3.425 1.00 0.00 H new ATOM 0 HG2 GLU A 31 3.885 -8.761 2.485 1.00 0.00 H new ATOM 0 HG3 GLU A 31 4.819 -8.926 1.011 1.00 0.00 H new ATOM 427 N TYR A 32 3.750 -4.840 3.201 1.00 0.00 N ATOM 428 CA TYR A 32 3.600 -3.664 4.042 1.00 0.00 C ATOM 429 C TYR A 32 3.400 -4.060 5.506 1.00 0.00 C ATOM 430 O TYR A 32 2.524 -4.863 5.822 1.00 0.00 O ATOM 431 CB TYR A 32 2.343 -2.948 3.543 1.00 0.00 C ATOM 432 CG TYR A 32 2.528 -2.225 2.208 1.00 0.00 C ATOM 433 CD1 TYR A 32 2.977 -0.920 2.185 1.00 0.00 C ATOM 434 CD2 TYR A 32 2.246 -2.878 1.025 1.00 0.00 C ATOM 435 CE1 TYR A 32 3.150 -0.239 0.928 1.00 0.00 C ATOM 436 CE2 TYR A 32 2.419 -2.197 -0.233 1.00 0.00 C ATOM 437 CZ TYR A 32 2.863 -0.912 -0.219 1.00 0.00 C ATOM 438 OH TYR A 32 3.027 -0.269 -1.406 1.00 0.00 O ATOM 0 H TYR A 32 2.978 -5.505 3.255 1.00 0.00 H new ATOM 0 HA TYR A 32 4.489 -3.036 3.987 1.00 0.00 H new ATOM 0 HB2 TYR A 32 1.538 -3.676 3.442 1.00 0.00 H new ATOM 0 HB3 TYR A 32 2.026 -2.225 4.295 1.00 0.00 H new ATOM 0 HD1 TYR A 32 3.199 -0.409 3.110 1.00 0.00 H new ATOM 0 HD2 TYR A 32 1.896 -3.899 1.042 1.00 0.00 H new ATOM 0 HE1 TYR A 32 3.500 0.782 0.897 1.00 0.00 H new ATOM 0 HE2 TYR A 32 2.201 -2.696 -1.166 1.00 0.00 H new ATOM 0 HH TYR A 32 2.785 -0.871 -2.140 1.00 0.00 H new ATOM 447 N LEU A 33 4.227 -3.476 6.361 1.00 0.00 N ATOM 448 CA LEU A 33 4.152 -3.757 7.785 1.00 0.00 C ATOM 449 C LEU A 33 2.926 -3.060 8.374 1.00 0.00 C ATOM 450 O LEU A 33 2.889 -1.833 8.466 1.00 0.00 O ATOM 451 CB LEU A 33 5.466 -3.381 8.475 1.00 0.00 C ATOM 452 CG LEU A 33 5.488 -3.523 9.998 1.00 0.00 C ATOM 453 CD1 LEU A 33 5.905 -4.936 10.411 1.00 0.00 C ATOM 454 CD2 LEU A 33 6.375 -2.452 10.636 1.00 0.00 C ATOM 0 H LEU A 33 4.952 -2.810 6.095 1.00 0.00 H new ATOM 0 HA LEU A 33 4.023 -4.826 7.957 1.00 0.00 H new ATOM 0 HB2 LEU A 33 6.261 -4.001 8.061 1.00 0.00 H new ATOM 0 HB3 LEU A 33 5.703 -2.347 8.223 1.00 0.00 H new ATOM 0 HG LEU A 33 4.476 -3.365 10.371 1.00 0.00 H new ATOM 0 HD11 LEU A 33 5.913 -5.010 11.498 1.00 0.00 H new ATOM 0 HD12 LEU A 33 5.198 -5.658 10.003 1.00 0.00 H new ATOM 0 HD13 LEU A 33 6.902 -5.148 10.026 1.00 0.00 H new ATOM 0 HD21 LEU A 33 6.373 -2.576 11.719 1.00 0.00 H new ATOM 0 HD22 LEU A 33 7.394 -2.553 10.261 1.00 0.00 H new ATOM 0 HD23 LEU A 33 5.991 -1.464 10.383 1.00 0.00 H new ATOM 465 N VAL A 34 1.951 -3.870 8.759 1.00 0.00 N ATOM 466 CA VAL A 34 0.725 -3.344 9.337 1.00 0.00 C ATOM 467 C VAL A 34 0.504 -3.977 10.713 1.00 0.00 C ATOM 468 O VAL A 34 0.844 -5.140 10.927 1.00 0.00 O ATOM 469 CB VAL A 34 -0.446 -3.574 8.379 1.00 0.00 C ATOM 470 CG1 VAL A 34 -0.201 -4.801 7.498 1.00 0.00 C ATOM 471 CG2 VAL A 34 -1.764 -3.703 9.144 1.00 0.00 C ATOM 0 H VAL A 34 1.985 -4.887 8.682 1.00 0.00 H new ATOM 0 HA VAL A 34 0.802 -2.266 9.482 1.00 0.00 H new ATOM 0 HB VAL A 34 -0.521 -2.703 7.728 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -1.048 -4.942 6.827 1.00 0.00 H new ATOM 0 HG12 VAL A 34 0.706 -4.653 6.912 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -0.086 -5.684 8.127 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -2.579 -3.866 8.439 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -1.705 -4.547 9.831 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -1.949 -2.788 9.707 1.00 0.00 H new ATOM 481 N ARG A 35 -0.063 -3.183 11.609 1.00 0.00 N ATOM 482 CA ARG A 35 -0.333 -3.650 12.958 1.00 0.00 C ATOM 483 C ARG A 35 -1.713 -4.307 13.026 1.00 0.00 C ATOM 484 O ARG A 35 -2.463 -4.287 12.050 1.00 0.00 O ATOM 485 CB ARG A 35 -0.275 -2.497 13.962 1.00 0.00 C ATOM 486 CG ARG A 35 1.150 -1.957 14.095 1.00 0.00 C ATOM 487 CD ARG A 35 1.615 -1.992 15.552 1.00 0.00 C ATOM 488 NE ARG A 35 1.575 -0.630 16.129 1.00 0.00 N ATOM 489 CZ ARG A 35 2.571 0.259 16.029 1.00 0.00 C ATOM 490 NH1 ARG A 35 3.694 -0.064 15.371 1.00 0.00 N ATOM 491 NH2 ARG A 35 2.447 1.472 16.584 1.00 0.00 N ATOM 0 H ARG A 35 -0.343 -2.219 11.427 1.00 0.00 H new ATOM 0 HA ARG A 35 0.434 -4.380 13.216 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -0.942 -1.697 13.641 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -0.631 -2.838 14.934 1.00 0.00 H new ATOM 0 HG2 ARG A 35 1.826 -2.550 13.479 1.00 0.00 H new ATOM 0 HG3 ARG A 35 1.192 -0.934 13.721 1.00 0.00 H new ATOM 0 HD2 ARG A 35 0.976 -2.660 16.130 1.00 0.00 H new ATOM 0 HD3 ARG A 35 2.628 -2.391 15.610 1.00 0.00 H new ATOM 0 HE ARG A 35 0.735 -0.351 16.635 1.00 0.00 H new ATOM 0 HH11 ARG A 35 3.789 -0.987 14.947 1.00 0.00 H new ATOM 0 HH12 ARG A 35 4.453 0.613 15.295 1.00 0.00 H new ATOM 0 HH21 ARG A 35 1.593 1.719 17.084 1.00 0.00 H new ATOM 0 HH22 ARG A 35 3.207 2.148 16.507 1.00 0.00 H new ATOM 502 N TRP A 36 -2.007 -4.873 14.186 1.00 0.00 N ATOM 503 CA TRP A 36 -3.285 -5.535 14.394 1.00 0.00 C ATOM 504 C TRP A 36 -3.502 -5.681 15.902 1.00 0.00 C ATOM 505 O TRP A 36 -2.554 -5.594 16.680 1.00 0.00 O ATOM 506 CB TRP A 36 -3.336 -6.872 13.651 1.00 0.00 C ATOM 507 CG TRP A 36 -2.572 -6.876 12.326 1.00 0.00 C ATOM 508 CD1 TRP A 36 -1.253 -7.012 12.135 1.00 0.00 C ATOM 509 CD2 TRP A 36 -3.138 -6.734 11.006 1.00 0.00 C ATOM 510 NE1 TRP A 36 -0.928 -6.968 10.794 1.00 0.00 N ATOM 511 CE2 TRP A 36 -2.112 -6.794 10.086 1.00 0.00 C ATOM 512 CE3 TRP A 36 -4.474 -6.561 10.603 1.00 0.00 C ATOM 513 CZ2 TRP A 36 -2.313 -6.688 8.705 1.00 0.00 C ATOM 514 CZ3 TRP A 36 -4.659 -6.457 9.220 1.00 0.00 C ATOM 515 CH2 TRP A 36 -3.635 -6.515 8.280 1.00 0.00 C ATOM 0 H TRP A 36 -1.383 -4.888 14.993 1.00 0.00 H new ATOM 0 HA TRP A 36 -4.100 -4.940 13.981 1.00 0.00 H new ATOM 0 HB2 TRP A 36 -2.928 -7.650 14.296 1.00 0.00 H new ATOM 0 HB3 TRP A 36 -4.377 -7.130 13.459 1.00 0.00 H new ATOM 0 HD1 TRP A 36 -0.534 -7.140 12.931 1.00 0.00 H new ATOM 0 HE1 TRP A 36 0.008 -7.048 10.396 1.00 0.00 H new ATOM 0 HE3 TRP A 36 -5.293 -6.512 11.306 1.00 0.00 H new ATOM 0 HZ2 TRP A 36 -1.492 -6.737 8.005 1.00 0.00 H new ATOM 0 HZ3 TRP A 36 -5.667 -6.322 8.857 1.00 0.00 H new ATOM 0 HH2 TRP A 36 -3.859 -6.427 7.227 1.00 0.00 H new ATOM 525 N LYS A 37 -4.757 -5.899 16.268 1.00 0.00 N ATOM 526 CA LYS A 37 -5.111 -6.056 17.669 1.00 0.00 C ATOM 527 C LYS A 37 -4.442 -7.317 18.219 1.00 0.00 C ATOM 528 O LYS A 37 -4.353 -8.330 17.527 1.00 0.00 O ATOM 529 CB LYS A 37 -6.630 -6.040 17.842 1.00 0.00 C ATOM 530 CG LYS A 37 -7.096 -4.729 18.480 1.00 0.00 C ATOM 531 CD LYS A 37 -8.523 -4.856 19.016 1.00 0.00 C ATOM 532 CE LYS A 37 -9.428 -3.771 18.429 1.00 0.00 C ATOM 533 NZ LYS A 37 -10.850 -4.078 18.700 1.00 0.00 N ATOM 0 H LYS A 37 -5.541 -5.971 15.619 1.00 0.00 H new ATOM 0 HA LYS A 37 -4.739 -5.215 18.254 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -7.111 -6.168 16.872 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -6.938 -6.881 18.464 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -6.422 -4.456 19.292 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -7.050 -3.926 17.744 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -8.922 -5.840 18.769 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -8.515 -4.779 20.103 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -9.171 -2.803 18.859 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -9.265 -3.696 17.354 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -11.450 -3.331 18.295 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -11.096 -4.992 18.269 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -11.005 -4.127 19.727 1.00 0.00 H new ATOM 543 N GLY A 38 -3.990 -7.214 19.461 1.00 0.00 N ATOM 544 CA GLY A 38 -3.332 -8.335 20.113 1.00 0.00 C ATOM 545 C GLY A 38 -1.829 -8.330 19.827 1.00 0.00 C ATOM 546 O GLY A 38 -1.024 -8.608 20.715 1.00 0.00 O ATOM 0 H GLY A 38 -4.066 -6.373 20.033 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -3.501 -8.285 21.189 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -3.769 -9.271 19.764 1.00 0.00 H new ATOM 550 N TYR A 39 -1.496 -8.011 18.584 1.00 0.00 N ATOM 551 CA TYR A 39 -0.104 -7.967 18.171 1.00 0.00 C ATOM 552 C TYR A 39 0.602 -6.740 18.752 1.00 0.00 C ATOM 553 O TYR A 39 0.260 -5.607 18.417 1.00 0.00 O ATOM 554 CB TYR A 39 -0.121 -7.855 16.645 1.00 0.00 C ATOM 555 CG TYR A 39 -0.292 -9.194 15.926 1.00 0.00 C ATOM 556 CD1 TYR A 39 0.806 -9.994 15.684 1.00 0.00 C ATOM 557 CD2 TYR A 39 -1.546 -9.603 15.518 1.00 0.00 C ATOM 558 CE1 TYR A 39 0.644 -11.255 15.006 1.00 0.00 C ATOM 559 CE2 TYR A 39 -1.708 -10.864 14.841 1.00 0.00 C ATOM 560 CZ TYR A 39 -0.605 -11.627 14.619 1.00 0.00 C ATOM 561 OH TYR A 39 -0.758 -12.817 13.979 1.00 0.00 O ATOM 0 H TYR A 39 -2.166 -7.781 17.850 1.00 0.00 H new ATOM 0 HA TYR A 39 0.428 -8.852 18.520 1.00 0.00 H new ATOM 0 HB2 TYR A 39 -0.931 -7.189 16.349 1.00 0.00 H new ATOM 0 HB3 TYR A 39 0.809 -7.393 16.314 1.00 0.00 H new ATOM 0 HD1 TYR A 39 1.787 -9.675 16.003 1.00 0.00 H new ATOM 0 HD2 TYR A 39 -2.406 -8.977 15.707 1.00 0.00 H new ATOM 0 HE1 TYR A 39 1.495 -11.890 14.810 1.00 0.00 H new ATOM 0 HE2 TYR A 39 -2.683 -11.196 14.517 1.00 0.00 H new ATOM 0 HH TYR A 39 -1.704 -12.953 13.763 1.00 0.00 H new ATOM 570 N ASP A 40 1.574 -7.008 19.612 1.00 0.00 N ATOM 571 CA ASP A 40 2.329 -5.939 20.243 1.00 0.00 C ATOM 572 C ASP A 40 3.086 -5.154 19.170 1.00 0.00 C ATOM 573 O ASP A 40 2.702 -5.163 18.002 1.00 0.00 O ATOM 574 CB ASP A 40 3.355 -6.500 21.230 1.00 0.00 C ATOM 575 CG ASP A 40 2.856 -7.661 22.092 1.00 0.00 C ATOM 576 OD1 ASP A 40 2.849 -8.795 21.568 1.00 0.00 O ATOM 577 OD2 ASP A 40 2.492 -7.388 23.256 1.00 0.00 O ATOM 0 H ASP A 40 1.856 -7.949 19.886 1.00 0.00 H new ATOM 0 HA ASP A 40 1.627 -5.298 20.777 1.00 0.00 H new ATOM 0 HB2 ASP A 40 4.230 -6.832 20.671 1.00 0.00 H new ATOM 0 HB3 ASP A 40 3.683 -5.694 21.887 1.00 0.00 H new ATOM 581 N SER A 41 4.149 -4.493 19.605 1.00 0.00 N ATOM 582 CA SER A 41 4.963 -3.703 18.696 1.00 0.00 C ATOM 583 C SER A 41 5.845 -4.624 17.851 1.00 0.00 C ATOM 584 O SER A 41 5.905 -4.484 16.630 1.00 0.00 O ATOM 585 CB SER A 41 5.825 -2.698 19.461 1.00 0.00 C ATOM 586 OG SER A 41 6.416 -1.733 18.594 1.00 0.00 O ATOM 0 H SER A 41 4.465 -4.488 20.575 1.00 0.00 H new ATOM 0 HA SER A 41 4.298 -3.143 18.039 1.00 0.00 H new ATOM 0 HB2 SER A 41 5.214 -2.189 20.207 1.00 0.00 H new ATOM 0 HB3 SER A 41 6.609 -3.229 20.000 1.00 0.00 H new ATOM 0 HG SER A 41 6.957 -1.108 19.120 1.00 0.00 H new ATOM 591 N GLU A 42 6.509 -5.546 18.533 1.00 0.00 N ATOM 592 CA GLU A 42 7.386 -6.489 17.860 1.00 0.00 C ATOM 593 C GLU A 42 6.610 -7.749 17.471 1.00 0.00 C ATOM 594 O GLU A 42 7.197 -8.817 17.307 1.00 0.00 O ATOM 595 CB GLU A 42 8.592 -6.836 18.735 1.00 0.00 C ATOM 596 CG GLU A 42 9.745 -5.860 18.491 1.00 0.00 C ATOM 597 CD GLU A 42 10.493 -5.559 19.791 1.00 0.00 C ATOM 598 OE1 GLU A 42 11.415 -6.340 20.110 1.00 0.00 O ATOM 599 OE2 GLU A 42 10.125 -4.554 20.438 1.00 0.00 O ATOM 0 H GLU A 42 6.457 -5.660 19.545 1.00 0.00 H new ATOM 0 HA GLU A 42 7.762 -6.021 16.950 1.00 0.00 H new ATOM 0 HB2 GLU A 42 8.303 -6.808 19.786 1.00 0.00 H new ATOM 0 HB3 GLU A 42 8.920 -7.853 18.521 1.00 0.00 H new ATOM 0 HG2 GLU A 42 10.435 -6.282 17.760 1.00 0.00 H new ATOM 0 HG3 GLU A 42 9.358 -4.933 18.067 1.00 0.00 H new ATOM 604 N ASP A 43 5.303 -7.582 17.333 1.00 0.00 N ATOM 605 CA ASP A 43 4.442 -8.692 16.965 1.00 0.00 C ATOM 606 C ASP A 43 3.906 -8.470 15.549 1.00 0.00 C ATOM 607 O ASP A 43 3.632 -9.427 14.828 1.00 0.00 O ATOM 608 CB ASP A 43 3.244 -8.797 17.912 1.00 0.00 C ATOM 609 CG ASP A 43 2.853 -10.223 18.305 1.00 0.00 C ATOM 610 OD1 ASP A 43 2.783 -11.067 17.384 1.00 0.00 O ATOM 611 OD2 ASP A 43 2.635 -10.438 19.517 1.00 0.00 O ATOM 0 H ASP A 43 4.820 -6.694 17.470 1.00 0.00 H new ATOM 0 HA ASP A 43 5.030 -9.608 17.023 1.00 0.00 H new ATOM 0 HB2 ASP A 43 3.466 -8.234 18.819 1.00 0.00 H new ATOM 0 HB3 ASP A 43 2.385 -8.317 17.442 1.00 0.00 H new ATOM 615 N ASP A 44 3.773 -7.200 15.194 1.00 0.00 N ATOM 616 CA ASP A 44 3.275 -6.840 13.876 1.00 0.00 C ATOM 617 C ASP A 44 3.859 -7.797 12.836 1.00 0.00 C ATOM 618 O ASP A 44 4.948 -8.336 13.025 1.00 0.00 O ATOM 619 CB ASP A 44 3.695 -5.419 13.499 1.00 0.00 C ATOM 620 CG ASP A 44 3.561 -4.385 14.620 1.00 0.00 C ATOM 621 OD1 ASP A 44 2.656 -4.575 15.461 1.00 0.00 O ATOM 622 OD2 ASP A 44 4.367 -3.430 14.610 1.00 0.00 O ATOM 0 H ASP A 44 4.001 -6.408 15.795 1.00 0.00 H new ATOM 0 HA ASP A 44 2.187 -6.901 13.898 1.00 0.00 H new ATOM 0 HB2 ASP A 44 4.733 -5.439 13.166 1.00 0.00 H new ATOM 0 HB3 ASP A 44 3.094 -5.092 12.650 1.00 0.00 H new ATOM 626 N THR A 45 3.108 -7.981 11.760 1.00 0.00 N ATOM 627 CA THR A 45 3.538 -8.864 10.689 1.00 0.00 C ATOM 628 C THR A 45 3.692 -8.082 9.383 1.00 0.00 C ATOM 629 O THR A 45 3.538 -6.862 9.364 1.00 0.00 O ATOM 630 CB THR A 45 2.533 -10.014 10.593 1.00 0.00 C ATOM 631 OG1 THR A 45 1.398 -9.432 9.959 1.00 0.00 O ATOM 632 CG2 THR A 45 2.011 -10.451 11.964 1.00 0.00 C ATOM 0 H THR A 45 2.204 -7.534 11.607 1.00 0.00 H new ATOM 0 HA THR A 45 4.521 -9.288 10.896 1.00 0.00 H new ATOM 0 HB THR A 45 3.000 -10.863 10.095 1.00 0.00 H new ATOM 0 HG1 THR A 45 0.698 -10.110 9.856 1.00 0.00 H new ATOM 0 HG21 THR A 45 1.302 -11.269 11.839 1.00 0.00 H new ATOM 0 HG22 THR A 45 2.845 -10.785 12.581 1.00 0.00 H new ATOM 0 HG23 THR A 45 1.514 -9.611 12.449 1.00 0.00 H new ATOM 640 N TRP A 46 3.994 -8.817 8.324 1.00 0.00 N ATOM 641 CA TRP A 46 4.171 -8.208 7.016 1.00 0.00 C ATOM 642 C TRP A 46 3.173 -8.856 6.053 1.00 0.00 C ATOM 643 O TRP A 46 3.222 -10.062 5.822 1.00 0.00 O ATOM 644 CB TRP A 46 5.623 -8.332 6.546 1.00 0.00 C ATOM 645 CG TRP A 46 6.613 -7.493 7.354 1.00 0.00 C ATOM 646 CD1 TRP A 46 7.078 -7.727 8.589 1.00 0.00 C ATOM 647 CD2 TRP A 46 7.246 -6.266 6.932 1.00 0.00 C ATOM 648 NE1 TRP A 46 7.961 -6.746 8.992 1.00 0.00 N ATOM 649 CE2 TRP A 46 8.065 -5.829 7.952 1.00 0.00 C ATOM 650 CE3 TRP A 46 7.130 -5.550 5.728 1.00 0.00 C ATOM 651 CZ2 TRP A 46 8.833 -4.660 7.872 1.00 0.00 C ATOM 652 CZ3 TRP A 46 7.902 -4.384 5.664 1.00 0.00 C ATOM 653 CH2 TRP A 46 8.732 -3.930 6.682 1.00 0.00 C ATOM 0 H TRP A 46 4.121 -9.829 8.344 1.00 0.00 H new ATOM 0 HA TRP A 46 3.969 -7.138 7.058 1.00 0.00 H new ATOM 0 HB2 TRP A 46 5.923 -9.379 6.598 1.00 0.00 H new ATOM 0 HB3 TRP A 46 5.681 -8.035 5.499 1.00 0.00 H new ATOM 0 HD1 TRP A 46 6.797 -8.577 9.193 1.00 0.00 H new ATOM 0 HE1 TRP A 46 8.447 -6.702 9.887 1.00 0.00 H new ATOM 0 HE3 TRP A 46 6.495 -5.874 4.916 1.00 0.00 H new ATOM 0 HZ2 TRP A 46 9.468 -4.340 8.684 1.00 0.00 H new ATOM 0 HZ3 TRP A 46 7.849 -3.796 4.760 1.00 0.00 H new ATOM 0 HH2 TRP A 46 9.297 -3.018 6.556 1.00 0.00 H new ATOM 663 N GLU A 47 2.292 -8.024 5.520 1.00 0.00 N ATOM 664 CA GLU A 47 1.284 -8.500 4.588 1.00 0.00 C ATOM 665 C GLU A 47 1.511 -7.891 3.202 1.00 0.00 C ATOM 666 O GLU A 47 1.845 -6.714 3.085 1.00 0.00 O ATOM 667 CB GLU A 47 -0.125 -8.189 5.098 1.00 0.00 C ATOM 668 CG GLU A 47 -0.508 -9.121 6.249 1.00 0.00 C ATOM 669 CD GLU A 47 -0.828 -10.526 5.733 1.00 0.00 C ATOM 670 OE1 GLU A 47 -1.949 -10.696 5.205 1.00 0.00 O ATOM 671 OE2 GLU A 47 0.055 -11.399 5.881 1.00 0.00 O ATOM 0 H GLU A 47 2.255 -7.024 5.715 1.00 0.00 H new ATOM 0 HA GLU A 47 1.376 -9.583 4.507 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -0.174 -7.153 5.432 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -0.842 -8.296 4.284 1.00 0.00 H new ATOM 0 HG2 GLU A 47 0.309 -9.171 6.968 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -1.372 -8.718 6.776 1.00 0.00 H new ATOM 676 N PRO A 48 1.317 -8.743 2.160 1.00 0.00 N ATOM 677 CA PRO A 48 1.498 -8.302 0.788 1.00 0.00 C ATOM 678 C PRO A 48 0.328 -7.426 0.335 1.00 0.00 C ATOM 679 O PRO A 48 -0.830 -7.738 0.613 1.00 0.00 O ATOM 680 CB PRO A 48 1.631 -9.581 -0.023 1.00 0.00 C ATOM 681 CG PRO A 48 1.058 -10.687 0.848 1.00 0.00 C ATOM 682 CD PRO A 48 0.921 -10.145 2.262 1.00 0.00 C ATOM 0 HA PRO A 48 2.379 -7.673 0.661 1.00 0.00 H new ATOM 0 HB2 PRO A 48 1.088 -9.505 -0.965 1.00 0.00 H new ATOM 0 HB3 PRO A 48 2.674 -9.780 -0.271 1.00 0.00 H new ATOM 0 HG2 PRO A 48 0.089 -11.009 0.467 1.00 0.00 H new ATOM 0 HG3 PRO A 48 1.711 -11.560 0.835 1.00 0.00 H new ATOM 0 HD2 PRO A 48 -0.102 -10.242 2.626 1.00 0.00 H new ATOM 0 HD3 PRO A 48 1.560 -10.688 2.958 1.00 0.00 H new ATOM 687 N GLU A 49 0.669 -6.349 -0.355 1.00 0.00 N ATOM 688 CA GLU A 49 -0.339 -5.426 -0.849 1.00 0.00 C ATOM 689 C GLU A 49 -1.547 -6.197 -1.385 1.00 0.00 C ATOM 690 O GLU A 49 -2.690 -5.802 -1.158 1.00 0.00 O ATOM 691 CB GLU A 49 0.242 -4.502 -1.922 1.00 0.00 C ATOM 692 CG GLU A 49 -0.438 -3.132 -1.892 1.00 0.00 C ATOM 693 CD GLU A 49 -1.047 -2.792 -3.253 1.00 0.00 C ATOM 694 OE1 GLU A 49 -1.714 -3.687 -3.816 1.00 0.00 O ATOM 695 OE2 GLU A 49 -0.833 -1.644 -3.701 1.00 0.00 O ATOM 0 H GLU A 49 1.630 -6.094 -0.584 1.00 0.00 H new ATOM 0 HA GLU A 49 -0.670 -4.802 -0.019 1.00 0.00 H new ATOM 0 HB2 GLU A 49 1.314 -4.384 -1.763 1.00 0.00 H new ATOM 0 HB3 GLU A 49 0.113 -4.954 -2.905 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -1.217 -3.125 -1.129 1.00 0.00 H new ATOM 0 HG3 GLU A 49 0.288 -2.368 -1.613 1.00 0.00 H new ATOM 700 N GLN A 50 -1.253 -7.282 -2.085 1.00 0.00 N ATOM 701 CA GLN A 50 -2.301 -8.112 -2.654 1.00 0.00 C ATOM 702 C GLN A 50 -3.298 -8.526 -1.571 1.00 0.00 C ATOM 703 O GLN A 50 -4.508 -8.473 -1.782 1.00 0.00 O ATOM 704 CB GLN A 50 -1.711 -9.337 -3.354 1.00 0.00 C ATOM 705 CG GLN A 50 -2.803 -10.144 -4.061 1.00 0.00 C ATOM 706 CD GLN A 50 -2.381 -10.506 -5.487 1.00 0.00 C ATOM 707 OE1 GLN A 50 -1.405 -11.201 -5.715 1.00 0.00 O ATOM 708 NE2 GLN A 50 -3.169 -9.997 -6.430 1.00 0.00 N ATOM 0 H GLN A 50 -0.304 -7.606 -2.271 1.00 0.00 H new ATOM 0 HA GLN A 50 -2.833 -7.527 -3.404 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -0.961 -9.020 -4.079 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -1.203 -9.967 -2.624 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -3.011 -11.054 -3.497 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -3.727 -9.567 -4.087 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -3.971 -9.423 -6.169 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -2.972 -10.181 -7.414 1.00 0.00 H new ATOM 715 N HIS A 51 -2.752 -8.931 -0.433 1.00 0.00 N ATOM 716 CA HIS A 51 -3.579 -9.355 0.684 1.00 0.00 C ATOM 717 C HIS A 51 -4.168 -8.127 1.381 1.00 0.00 C ATOM 718 O HIS A 51 -5.146 -8.238 2.120 1.00 0.00 O ATOM 719 CB HIS A 51 -2.785 -10.252 1.637 1.00 0.00 C ATOM 720 CG HIS A 51 -2.336 -11.556 1.020 1.00 0.00 C ATOM 721 ND1 HIS A 51 -2.137 -11.903 -0.284 1.00 0.00 N flip ATOM 722 CD2 HIS A 51 -2.040 -12.678 1.774 1.00 0.00 C flip ATOM 723 CE1 HIS A 51 -1.739 -13.169 -0.324 1.00 0.00 C flip ATOM 724 NE2 HIS A 51 -1.679 -13.652 0.950 1.00 0.00 N flip ATOM 0 H HIS A 51 -1.748 -8.974 -0.261 1.00 0.00 H new ATOM 0 HA HIS A 51 -4.411 -9.957 0.318 1.00 0.00 H new ATOM 0 HB2 HIS A 51 -1.909 -9.707 1.988 1.00 0.00 H new ATOM 0 HB3 HIS A 51 -3.398 -10.468 2.512 1.00 0.00 H new ATOM 0 HD2 HIS A 51 -2.094 -12.748 2.850 1.00 0.00 H new ATOM 0 HE1 HIS A 51 -1.502 -13.725 -1.219 1.00 0.00 H new ATOM 0 HE2 HIS A 51 -1.405 -14.596 1.221 1.00 0.00 H new ATOM 731 N LEU A 52 -3.550 -6.985 1.121 1.00 0.00 N ATOM 732 CA LEU A 52 -4.001 -5.737 1.714 1.00 0.00 C ATOM 733 C LEU A 52 -4.944 -5.026 0.740 1.00 0.00 C ATOM 734 O LEU A 52 -4.628 -3.947 0.242 1.00 0.00 O ATOM 735 CB LEU A 52 -2.806 -4.885 2.145 1.00 0.00 C ATOM 736 CG LEU A 52 -1.941 -5.463 3.268 1.00 0.00 C ATOM 737 CD1 LEU A 52 -0.552 -4.822 3.273 1.00 0.00 C ATOM 738 CD2 LEU A 52 -2.639 -5.330 4.622 1.00 0.00 C ATOM 0 H LEU A 52 -2.740 -6.897 0.507 1.00 0.00 H new ATOM 0 HA LEU A 52 -4.569 -5.931 2.624 1.00 0.00 H new ATOM 0 HB2 LEU A 52 -2.172 -4.717 1.275 1.00 0.00 H new ATOM 0 HB3 LEU A 52 -3.176 -3.910 2.463 1.00 0.00 H new ATOM 0 HG LEU A 52 -1.804 -6.528 3.081 1.00 0.00 H new ATOM 0 HD11 LEU A 52 0.043 -5.250 4.080 1.00 0.00 H new ATOM 0 HD12 LEU A 52 -0.060 -5.012 2.319 1.00 0.00 H new ATOM 0 HD13 LEU A 52 -0.648 -3.747 3.424 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -2.003 -5.748 5.402 1.00 0.00 H new ATOM 0 HD22 LEU A 52 -2.827 -4.277 4.833 1.00 0.00 H new ATOM 0 HD23 LEU A 52 -3.586 -5.870 4.598 1.00 0.00 H new ATOM 749 N VAL A 53 -6.081 -5.661 0.498 1.00 0.00 N ATOM 750 CA VAL A 53 -7.072 -5.102 -0.407 1.00 0.00 C ATOM 751 C VAL A 53 -7.864 -4.013 0.319 1.00 0.00 C ATOM 752 O VAL A 53 -8.179 -4.154 1.500 1.00 0.00 O ATOM 753 CB VAL A 53 -7.959 -6.217 -0.964 1.00 0.00 C ATOM 754 CG1 VAL A 53 -7.132 -7.460 -1.301 1.00 0.00 C ATOM 755 CG2 VAL A 53 -9.088 -6.557 0.010 1.00 0.00 C ATOM 0 H VAL A 53 -6.339 -6.557 0.912 1.00 0.00 H new ATOM 0 HA VAL A 53 -6.586 -4.633 -1.263 1.00 0.00 H new ATOM 0 HB VAL A 53 -8.411 -5.855 -1.888 1.00 0.00 H new ATOM 0 HG11 VAL A 53 -7.787 -8.237 -1.695 1.00 0.00 H new ATOM 0 HG12 VAL A 53 -6.381 -7.205 -2.049 1.00 0.00 H new ATOM 0 HG13 VAL A 53 -6.638 -7.824 -0.400 1.00 0.00 H new ATOM 0 HG21 VAL A 53 -9.704 -7.352 -0.410 1.00 0.00 H new ATOM 0 HG22 VAL A 53 -8.664 -6.889 0.958 1.00 0.00 H new ATOM 0 HG23 VAL A 53 -9.703 -5.673 0.178 1.00 0.00 H new ATOM 765 N ASN A 54 -8.164 -2.954 -0.417 1.00 0.00 N ATOM 766 CA ASN A 54 -8.914 -1.842 0.142 1.00 0.00 C ATOM 767 C ASN A 54 -8.077 -1.165 1.230 1.00 0.00 C ATOM 768 O ASN A 54 -8.606 -0.409 2.044 1.00 0.00 O ATOM 769 CB ASN A 54 -10.219 -2.323 0.780 1.00 0.00 C ATOM 770 CG ASN A 54 -11.418 -1.992 -0.110 1.00 0.00 C ATOM 771 OD1 ASN A 54 -11.642 -0.857 -0.498 1.00 0.00 O ATOM 772 ND2 ASN A 54 -12.175 -3.044 -0.411 1.00 0.00 N ATOM 0 H ASN A 54 -7.901 -2.842 -1.396 1.00 0.00 H new ATOM 0 HA ASN A 54 -9.143 -1.148 -0.667 1.00 0.00 H new ATOM 0 HB2 ASN A 54 -10.171 -3.399 0.947 1.00 0.00 H new ATOM 0 HB3 ASN A 54 -10.345 -1.854 1.756 1.00 0.00 H new ATOM 0 HD21 ASN A 54 -13.000 -2.927 -1.000 1.00 0.00 H new ATOM 0 HD22 ASN A 54 -11.931 -3.967 -0.053 1.00 0.00 H new ATOM 778 N CYS A 55 -6.787 -1.460 1.209 1.00 0.00 N ATOM 779 CA CYS A 55 -5.872 -0.889 2.184 1.00 0.00 C ATOM 780 C CYS A 55 -5.126 0.270 1.520 1.00 0.00 C ATOM 781 O CYS A 55 -4.504 1.084 2.202 1.00 0.00 O ATOM 782 CB CYS A 55 -4.913 -1.940 2.743 1.00 0.00 C ATOM 783 SG CYS A 55 -3.505 -1.122 3.580 1.00 0.00 S ATOM 0 H CYS A 55 -6.352 -2.087 0.532 1.00 0.00 H new ATOM 0 HA CYS A 55 -6.434 -0.515 3.040 1.00 0.00 H new ATOM 0 HB2 CYS A 55 -5.439 -2.586 3.446 1.00 0.00 H new ATOM 0 HB3 CYS A 55 -4.548 -2.576 1.937 1.00 0.00 H new ATOM 0 HG CYS A 55 -3.370 0.087 3.121 1.00 0.00 H new ATOM 788 N GLU A 56 -5.211 0.308 0.198 1.00 0.00 N ATOM 789 CA GLU A 56 -4.551 1.354 -0.564 1.00 0.00 C ATOM 790 C GLU A 56 -4.625 2.685 0.186 1.00 0.00 C ATOM 791 O GLU A 56 -3.657 3.443 0.209 1.00 0.00 O ATOM 792 CB GLU A 56 -5.158 1.478 -1.963 1.00 0.00 C ATOM 793 CG GLU A 56 -4.570 0.431 -2.911 1.00 0.00 C ATOM 794 CD GLU A 56 -5.535 0.128 -4.060 1.00 0.00 C ATOM 795 OE1 GLU A 56 -6.411 -0.739 -3.853 1.00 0.00 O ATOM 796 OE2 GLU A 56 -5.373 0.770 -5.120 1.00 0.00 O ATOM 0 H GLU A 56 -5.727 -0.369 -0.364 1.00 0.00 H new ATOM 0 HA GLU A 56 -3.501 1.084 -0.681 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -6.240 1.355 -1.906 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -4.971 2.477 -2.357 1.00 0.00 H new ATOM 0 HG2 GLU A 56 -3.622 0.790 -3.312 1.00 0.00 H new ATOM 0 HG3 GLU A 56 -4.356 -0.485 -2.360 1.00 0.00 H new ATOM 801 N GLU A 57 -5.784 2.929 0.781 1.00 0.00 N ATOM 802 CA GLU A 57 -5.997 4.156 1.529 1.00 0.00 C ATOM 803 C GLU A 57 -4.861 4.370 2.531 1.00 0.00 C ATOM 804 O GLU A 57 -4.201 5.408 2.514 1.00 0.00 O ATOM 805 CB GLU A 57 -7.354 4.139 2.235 1.00 0.00 C ATOM 806 CG GLU A 57 -7.640 5.484 2.905 1.00 0.00 C ATOM 807 CD GLU A 57 -8.187 6.495 1.895 1.00 0.00 C ATOM 808 OE1 GLU A 57 -7.349 7.158 1.246 1.00 0.00 O ATOM 809 OE2 GLU A 57 -9.429 6.584 1.795 1.00 0.00 O ATOM 0 H GLU A 57 -6.585 2.298 0.760 1.00 0.00 H new ATOM 0 HA GLU A 57 -5.999 4.990 0.828 1.00 0.00 H new ATOM 0 HB2 GLU A 57 -8.140 3.913 1.514 1.00 0.00 H new ATOM 0 HB3 GLU A 57 -7.369 3.346 2.982 1.00 0.00 H new ATOM 0 HG2 GLU A 57 -8.359 5.346 3.713 1.00 0.00 H new ATOM 0 HG3 GLU A 57 -6.726 5.872 3.355 1.00 0.00 H new ATOM 814 N TYR A 58 -4.668 3.371 3.381 1.00 0.00 N ATOM 815 CA TYR A 58 -3.624 3.438 4.389 1.00 0.00 C ATOM 816 C TYR A 58 -2.241 3.530 3.740 1.00 0.00 C ATOM 817 O TYR A 58 -1.466 4.434 4.049 1.00 0.00 O ATOM 818 CB TYR A 58 -3.716 2.130 5.178 1.00 0.00 C ATOM 819 CG TYR A 58 -5.072 1.905 5.851 1.00 0.00 C ATOM 820 CD1 TYR A 58 -5.552 2.825 6.763 1.00 0.00 C ATOM 821 CD2 TYR A 58 -5.816 0.782 5.548 1.00 0.00 C ATOM 822 CE1 TYR A 58 -6.827 2.612 7.396 1.00 0.00 C ATOM 823 CE2 TYR A 58 -7.091 0.571 6.181 1.00 0.00 C ATOM 824 CZ TYR A 58 -7.534 1.496 7.074 1.00 0.00 C ATOM 825 OH TYR A 58 -8.739 1.296 7.672 1.00 0.00 O ATOM 0 H TYR A 58 -5.217 2.511 3.392 1.00 0.00 H new ATOM 0 HA TYR A 58 -3.755 4.318 5.019 1.00 0.00 H new ATOM 0 HB2 TYR A 58 -3.513 1.297 4.506 1.00 0.00 H new ATOM 0 HB3 TYR A 58 -2.937 2.122 5.941 1.00 0.00 H new ATOM 0 HD1 TYR A 58 -4.971 3.704 7.001 1.00 0.00 H new ATOM 0 HD2 TYR A 58 -5.441 0.062 4.836 1.00 0.00 H new ATOM 0 HE1 TYR A 58 -7.214 3.323 8.111 1.00 0.00 H new ATOM 0 HE2 TYR A 58 -7.683 -0.303 5.952 1.00 0.00 H new ATOM 0 HH TYR A 58 -9.131 0.459 7.346 1.00 0.00 H new ATOM 834 N ILE A 59 -1.975 2.583 2.853 1.00 0.00 N ATOM 835 CA ILE A 59 -0.699 2.547 2.158 1.00 0.00 C ATOM 836 C ILE A 59 -0.397 3.931 1.583 1.00 0.00 C ATOM 837 O ILE A 59 0.739 4.401 1.651 1.00 0.00 O ATOM 838 CB ILE A 59 -0.690 1.430 1.111 1.00 0.00 C ATOM 839 CG1 ILE A 59 -0.890 0.062 1.767 1.00 0.00 C ATOM 840 CG2 ILE A 59 0.584 1.481 0.266 1.00 0.00 C ATOM 841 CD1 ILE A 59 -1.716 -0.860 0.869 1.00 0.00 C ATOM 0 H ILE A 59 -2.621 1.835 2.599 1.00 0.00 H new ATOM 0 HA ILE A 59 0.106 2.308 2.853 1.00 0.00 H new ATOM 0 HB ILE A 59 -1.530 1.588 0.435 1.00 0.00 H new ATOM 0 HG12 ILE A 59 0.079 -0.394 1.969 1.00 0.00 H new ATOM 0 HG13 ILE A 59 -1.391 0.185 2.727 1.00 0.00 H new ATOM 0 HG21 ILE A 59 0.565 0.677 -0.470 1.00 0.00 H new ATOM 0 HG22 ILE A 59 0.642 2.441 -0.247 1.00 0.00 H new ATOM 0 HG23 ILE A 59 1.454 1.361 0.912 1.00 0.00 H new ATOM 0 HD11 ILE A 59 -1.844 -1.826 1.358 1.00 0.00 H new ATOM 0 HD12 ILE A 59 -2.693 -0.412 0.689 1.00 0.00 H new ATOM 0 HD13 ILE A 59 -1.200 -1.000 -0.081 1.00 0.00 H new ATOM 852 N HIS A 60 -1.431 4.546 1.030 1.00 0.00 N ATOM 853 CA HIS A 60 -1.291 5.868 0.443 1.00 0.00 C ATOM 854 C HIS A 60 -0.834 6.860 1.516 1.00 0.00 C ATOM 855 O HIS A 60 0.097 7.633 1.296 1.00 0.00 O ATOM 856 CB HIS A 60 -2.586 6.296 -0.248 1.00 0.00 C ATOM 857 CG HIS A 60 -2.629 5.980 -1.724 1.00 0.00 C ATOM 858 ND1 HIS A 60 -2.244 6.887 -2.696 1.00 0.00 N ATOM 859 CD2 HIS A 60 -3.014 4.850 -2.382 1.00 0.00 C ATOM 860 CE1 HIS A 60 -2.395 6.317 -3.883 1.00 0.00 C ATOM 861 NE2 HIS A 60 -2.873 5.055 -3.686 1.00 0.00 N ATOM 0 H HIS A 60 -2.371 4.153 0.976 1.00 0.00 H new ATOM 0 HA HIS A 60 -0.525 5.846 -0.332 1.00 0.00 H new ATOM 0 HB2 HIS A 60 -3.427 5.805 0.243 1.00 0.00 H new ATOM 0 HB3 HIS A 60 -2.720 7.369 -0.113 1.00 0.00 H new ATOM 0 HD2 HIS A 60 -3.373 3.942 -1.921 1.00 0.00 H new ATOM 0 HE1 HIS A 60 -2.178 6.772 -4.838 1.00 0.00 H new ATOM 0 HE2 HIS A 60 -3.087 4.380 -4.420 1.00 0.00 H new ATOM 868 N ASP A 61 -1.512 6.805 2.653 1.00 0.00 N ATOM 869 CA ASP A 61 -1.188 7.689 3.760 1.00 0.00 C ATOM 870 C ASP A 61 0.228 7.385 4.252 1.00 0.00 C ATOM 871 O ASP A 61 0.889 8.250 4.824 1.00 0.00 O ATOM 872 CB ASP A 61 -2.151 7.480 4.930 1.00 0.00 C ATOM 873 CG ASP A 61 -2.232 8.648 5.916 1.00 0.00 C ATOM 874 OD1 ASP A 61 -1.872 9.770 5.498 1.00 0.00 O ATOM 875 OD2 ASP A 61 -2.654 8.392 7.065 1.00 0.00 O ATOM 0 H ASP A 61 -2.284 6.163 2.832 1.00 0.00 H new ATOM 0 HA ASP A 61 -1.268 8.717 3.406 1.00 0.00 H new ATOM 0 HB2 ASP A 61 -3.148 7.290 4.532 1.00 0.00 H new ATOM 0 HB3 ASP A 61 -1.850 6.585 5.474 1.00 0.00 H new ATOM 879 N PHE A 62 0.651 6.152 4.013 1.00 0.00 N ATOM 880 CA PHE A 62 1.977 5.723 4.425 1.00 0.00 C ATOM 881 C PHE A 62 3.030 6.125 3.391 1.00 0.00 C ATOM 882 O PHE A 62 4.189 6.350 3.735 1.00 0.00 O ATOM 883 CB PHE A 62 1.939 4.196 4.531 1.00 0.00 C ATOM 884 CG PHE A 62 3.313 3.554 4.735 1.00 0.00 C ATOM 885 CD1 PHE A 62 3.833 3.444 5.988 1.00 0.00 C ATOM 886 CD2 PHE A 62 4.013 3.092 3.665 1.00 0.00 C ATOM 887 CE1 PHE A 62 5.108 2.847 6.176 1.00 0.00 C ATOM 888 CE2 PHE A 62 5.288 2.496 3.854 1.00 0.00 C ATOM 889 CZ PHE A 62 5.809 2.386 5.106 1.00 0.00 C ATOM 0 H PHE A 62 0.099 5.437 3.539 1.00 0.00 H new ATOM 0 HA PHE A 62 2.242 6.191 5.373 1.00 0.00 H new ATOM 0 HB2 PHE A 62 1.291 3.915 5.361 1.00 0.00 H new ATOM 0 HB3 PHE A 62 1.490 3.790 3.625 1.00 0.00 H new ATOM 0 HD1 PHE A 62 3.277 3.810 6.838 1.00 0.00 H new ATOM 0 HD2 PHE A 62 3.599 3.178 2.671 1.00 0.00 H new ATOM 0 HE1 PHE A 62 5.521 2.759 7.170 1.00 0.00 H new ATOM 0 HE2 PHE A 62 5.844 2.130 3.004 1.00 0.00 H new ATOM 0 HZ PHE A 62 6.779 1.933 5.250 1.00 0.00 H new ATOM 898 N ASN A 63 2.588 6.202 2.144 1.00 0.00 N ATOM 899 CA ASN A 63 3.478 6.573 1.056 1.00 0.00 C ATOM 900 C ASN A 63 3.609 8.097 1.008 1.00 0.00 C ATOM 901 O ASN A 63 4.653 8.621 0.622 1.00 0.00 O ATOM 902 CB ASN A 63 2.927 6.103 -0.291 1.00 0.00 C ATOM 903 CG ASN A 63 3.654 4.845 -0.771 1.00 0.00 C ATOM 904 OD1 ASN A 63 2.912 3.742 -0.725 1.00 0.00 O flip ATOM 905 ND2 ASN A 63 4.810 4.874 -1.159 1.00 0.00 N flip ATOM 0 H ASN A 63 1.626 6.014 1.863 1.00 0.00 H new ATOM 0 HA ASN A 63 4.444 6.101 1.234 1.00 0.00 H new ATOM 0 HB2 ASN A 63 1.860 5.899 -0.200 1.00 0.00 H new ATOM 0 HB3 ASN A 63 3.038 6.896 -1.030 1.00 0.00 H new ATOM 0 HD21 ASN A 63 5.323 5.756 -1.168 1.00 0.00 H new ATOM 0 HD22 ASN A 63 5.264 4.017 -1.474 1.00 0.00 H new ATOM 911 N ARG A 64 2.535 8.764 1.404 1.00 0.00 N ATOM 912 CA ARG A 64 2.517 10.217 1.411 1.00 0.00 C ATOM 913 C ARG A 64 3.323 10.753 2.596 1.00 0.00 C ATOM 914 O ARG A 64 3.855 11.860 2.539 1.00 0.00 O ATOM 915 CB ARG A 64 1.086 10.749 1.493 1.00 0.00 C ATOM 916 CG ARG A 64 0.577 10.734 2.936 1.00 0.00 C ATOM 917 CD ARG A 64 0.770 12.099 3.600 1.00 0.00 C ATOM 918 NE ARG A 64 -0.530 12.800 3.702 1.00 0.00 N ATOM 919 CZ ARG A 64 -0.659 14.109 3.961 1.00 0.00 C ATOM 920 NH1 ARG A 64 0.430 14.866 4.145 1.00 0.00 N ATOM 921 NH2 ARG A 64 -1.878 14.660 4.035 1.00 0.00 N ATOM 0 H ARG A 64 1.671 8.325 1.722 1.00 0.00 H new ATOM 0 HA ARG A 64 2.966 10.559 0.479 1.00 0.00 H new ATOM 0 HB2 ARG A 64 1.049 11.765 1.101 1.00 0.00 H new ATOM 0 HB3 ARG A 64 0.432 10.142 0.867 1.00 0.00 H new ATOM 0 HG2 ARG A 64 -0.479 10.465 2.950 1.00 0.00 H new ATOM 0 HG3 ARG A 64 1.108 9.971 3.505 1.00 0.00 H new ATOM 0 HD2 ARG A 64 1.203 11.972 4.592 1.00 0.00 H new ATOM 0 HD3 ARG A 64 1.472 12.699 3.020 1.00 0.00 H new ATOM 0 HE ARG A 64 -1.380 12.253 3.567 1.00 0.00 H new ATOM 0 HH11 ARG A 64 1.358 14.447 4.088 1.00 0.00 H new ATOM 0 HH12 ARG A 64 0.331 15.862 4.342 1.00 0.00 H new ATOM 0 HH21 ARG A 64 -2.708 14.084 3.894 1.00 0.00 H new ATOM 0 HH22 ARG A 64 -1.976 15.656 4.232 1.00 0.00 H new ATOM 932 N ARG A 65 3.387 9.942 3.642 1.00 0.00 N ATOM 933 CA ARG A 65 4.118 10.320 4.838 1.00 0.00 C ATOM 934 C ARG A 65 5.581 10.609 4.497 1.00 0.00 C ATOM 935 O ARG A 65 6.103 11.671 4.834 1.00 0.00 O ATOM 936 CB ARG A 65 4.056 9.215 5.894 1.00 0.00 C ATOM 937 CG ARG A 65 2.961 9.499 6.923 1.00 0.00 C ATOM 938 CD ARG A 65 3.340 10.683 7.815 1.00 0.00 C ATOM 939 NE ARG A 65 4.198 10.223 8.930 1.00 0.00 N ATOM 940 CZ ARG A 65 4.363 10.895 10.077 1.00 0.00 C ATOM 941 NH1 ARG A 65 3.729 12.060 10.270 1.00 0.00 N ATOM 942 NH2 ARG A 65 5.161 10.401 11.034 1.00 0.00 N ATOM 0 H ARG A 65 2.944 9.024 3.685 1.00 0.00 H new ATOM 0 HA ARG A 65 3.651 11.219 5.241 1.00 0.00 H new ATOM 0 HB2 ARG A 65 3.866 8.256 5.411 1.00 0.00 H new ATOM 0 HB3 ARG A 65 5.020 9.133 6.397 1.00 0.00 H new ATOM 0 HG2 ARG A 65 2.022 9.711 6.411 1.00 0.00 H new ATOM 0 HG3 ARG A 65 2.796 8.614 7.538 1.00 0.00 H new ATOM 0 HD2 ARG A 65 3.865 11.437 7.229 1.00 0.00 H new ATOM 0 HD3 ARG A 65 2.440 11.155 8.209 1.00 0.00 H new ATOM 0 HE ARG A 65 4.695 9.339 8.818 1.00 0.00 H new ATOM 0 HH11 ARG A 65 3.120 12.436 9.543 1.00 0.00 H new ATOM 0 HH12 ARG A 65 3.855 12.571 11.144 1.00 0.00 H new ATOM 0 HH21 ARG A 65 5.642 9.514 10.889 1.00 0.00 H new ATOM 0 HH22 ARG A 65 5.287 10.913 11.907 1.00 0.00 H new