USER MOD reduce.3.24.130724 H: found=0, std=0, add=490, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 493 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 73 SER OG : rot 112:sc= -0.869 USER MOD Set 1.2: A 86 SER OG : rot -123:sc= 0.586 USER MOD Single : A 27 THR OG1 : rot 180:sc= -0.438 USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD Single : A 41 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 43 HIS : no HD1:sc= -0.0568 X(o=-0.057,f=0) USER MOD Single : A 45 MET CE :methyl 176:sc= -0.458 (180deg=-0.533) USER MOD Single : A 46 LYS NZ :NH3+ -169:sc=-0.000227 (180deg=-0.0797) USER MOD Single : A 56 SER OG : rot 180:sc= -1.08 USER MOD Single : A 67 GLN : amide:sc= -0.108 K(o=-0.11,f=-2.1!) USER MOD Single : A 69 GLN : amide:sc= -2.19 K(o=-2.2,f=-6!) USER MOD Single : A 71 THR OG1 : rot -160:sc= 0.0485 USER MOD Single : A 72 TYR OH : rot 33:sc= 1.24 USER MOD Single : A 90 SER OG : rot 39:sc= 0.873 USER MOD Single : A 92 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 148 N LEU A 13 -5.558 4.198 -1.312 1.00 0.00 N ATOM 149 CA LEU A 13 -4.675 3.047 -1.472 1.00 0.00 C ATOM 150 C LEU A 13 -5.459 1.817 -1.919 1.00 0.00 C ATOM 151 O LEU A 13 -6.369 1.363 -1.227 1.00 0.00 O ATOM 152 CB LEU A 13 -3.947 2.753 -0.159 1.00 0.00 C ATOM 153 CG LEU A 13 -3.252 1.394 -0.068 1.00 0.00 C ATOM 154 CD1 LEU A 13 -1.986 1.384 -0.910 1.00 0.00 C ATOM 155 CD2 LEU A 13 -2.934 1.054 1.381 1.00 0.00 C ATOM 0 HA LEU A 13 -3.941 3.286 -2.242 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -3.202 3.532 0.002 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -4.666 2.826 0.657 1.00 0.00 H new ATOM 0 HG LEU A 13 -3.929 0.634 -0.459 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -1.505 0.409 -0.833 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -2.240 1.582 -1.951 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -1.304 2.154 -0.550 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -2.440 0.084 1.427 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -2.276 1.817 1.798 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -3.858 1.018 1.958 1.00 0.00 H new ATOM 167 N VAL A 14 -5.097 1.282 -3.081 1.00 0.00 N ATOM 168 CA VAL A 14 -5.764 0.103 -3.620 1.00 0.00 C ATOM 169 C VAL A 14 -4.810 -1.085 -3.688 1.00 0.00 C ATOM 170 O VAL A 14 -3.922 -1.134 -4.540 1.00 0.00 O ATOM 171 CB VAL A 14 -6.332 0.372 -5.026 1.00 0.00 C ATOM 172 CG1 VAL A 14 -7.081 -0.847 -5.542 1.00 0.00 C ATOM 173 CG2 VAL A 14 -7.236 1.596 -5.009 1.00 0.00 C ATOM 0 H VAL A 14 -4.346 1.646 -3.667 1.00 0.00 H new ATOM 0 HA VAL A 14 -6.586 -0.132 -2.944 1.00 0.00 H new ATOM 0 HB VAL A 14 -5.501 0.571 -5.703 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -7.475 -0.638 -6.537 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -6.401 -1.697 -5.593 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -7.905 -1.081 -4.867 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -7.629 1.772 -6.010 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -8.063 1.428 -4.319 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -6.665 2.466 -4.685 1.00 0.00 H new ATOM 183 N VAL A 15 -4.999 -2.042 -2.785 1.00 0.00 N ATOM 184 CA VAL A 15 -4.157 -3.231 -2.743 1.00 0.00 C ATOM 185 C VAL A 15 -4.607 -4.260 -3.774 1.00 0.00 C ATOM 186 O VAL A 15 -5.799 -4.403 -4.042 1.00 0.00 O ATOM 187 CB VAL A 15 -4.171 -3.879 -1.346 1.00 0.00 C ATOM 188 CG1 VAL A 15 -3.198 -5.048 -1.290 1.00 0.00 C ATOM 189 CG2 VAL A 15 -3.840 -2.849 -0.277 1.00 0.00 C ATOM 0 H VAL A 15 -5.728 -2.017 -2.072 1.00 0.00 H new ATOM 0 HA VAL A 15 -3.142 -2.909 -2.976 1.00 0.00 H new ATOM 0 HB VAL A 15 -5.173 -4.261 -1.152 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -3.221 -5.494 -0.295 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -3.485 -5.796 -2.029 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -2.190 -4.693 -1.505 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -3.855 -3.325 0.704 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -2.849 -2.435 -0.465 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -4.579 -2.048 -0.303 1.00 0.00 H new ATOM 199 N GLU A 16 -3.644 -4.974 -4.348 1.00 0.00 N ATOM 200 CA GLU A 16 -3.942 -5.991 -5.350 1.00 0.00 C ATOM 201 C GLU A 16 -3.362 -7.342 -4.944 1.00 0.00 C ATOM 202 O GLU A 16 -2.155 -7.575 -5.017 1.00 0.00 O ATOM 203 CB GLU A 16 -3.386 -5.573 -6.713 1.00 0.00 C ATOM 204 CG GLU A 16 -3.980 -6.349 -7.876 1.00 0.00 C ATOM 205 CD GLU A 16 -5.315 -5.791 -8.329 1.00 0.00 C ATOM 206 OE1 GLU A 16 -6.255 -5.760 -7.508 1.00 0.00 O ATOM 207 OE2 GLU A 16 -5.420 -5.385 -9.506 1.00 0.00 O ATOM 0 H GLU A 16 -2.652 -4.867 -4.137 1.00 0.00 H new ATOM 0 HA GLU A 16 -5.025 -6.088 -5.421 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -3.574 -4.510 -6.862 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -2.304 -5.708 -6.712 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -3.281 -6.334 -8.713 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -4.106 -7.392 -7.585 1.00 0.00 H new ATOM 214 N PRO A 17 -4.240 -8.255 -4.504 1.00 0.00 N ATOM 215 CA PRO A 17 -5.679 -7.989 -4.412 1.00 0.00 C ATOM 216 C PRO A 17 -6.015 -6.991 -3.309 1.00 0.00 C ATOM 217 O PRO A 17 -5.149 -6.610 -2.522 1.00 0.00 O ATOM 218 CB PRO A 17 -6.274 -9.362 -4.091 1.00 0.00 C ATOM 219 CG PRO A 17 -5.168 -10.108 -3.426 1.00 0.00 C ATOM 220 CD PRO A 17 -3.897 -9.617 -4.063 1.00 0.00 C ATOM 0 HA PRO A 17 -6.070 -7.543 -5.327 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -7.142 -9.274 -3.437 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -6.607 -9.871 -4.996 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -5.163 -9.923 -2.352 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -5.284 -11.183 -3.564 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -3.068 -9.613 -3.355 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -3.598 -10.247 -4.901 1.00 0.00 H new ATOM 228 N GLU A 18 -7.276 -6.574 -3.258 1.00 0.00 N ATOM 229 CA GLU A 18 -7.724 -5.620 -2.250 1.00 0.00 C ATOM 230 C GLU A 18 -7.639 -6.226 -0.852 1.00 0.00 C ATOM 231 O GLU A 18 -6.930 -5.716 0.015 1.00 0.00 O ATOM 232 CB GLU A 18 -9.159 -5.176 -2.539 1.00 0.00 C ATOM 233 CG GLU A 18 -9.395 -4.785 -3.989 1.00 0.00 C ATOM 234 CD GLU A 18 -9.125 -3.316 -4.249 1.00 0.00 C ATOM 235 OE1 GLU A 18 -9.260 -2.512 -3.302 1.00 0.00 O ATOM 236 OE2 GLU A 18 -8.779 -2.970 -5.397 1.00 0.00 O ATOM 0 H GLU A 18 -8.005 -6.881 -3.902 1.00 0.00 H new ATOM 0 HA GLU A 18 -7.067 -4.751 -2.291 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -9.841 -5.984 -2.274 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -9.404 -4.329 -1.898 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -8.754 -5.388 -4.633 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -10.425 -5.015 -4.260 1.00 0.00 H new ATOM 243 N GLY A 19 -8.369 -7.317 -0.641 1.00 0.00 N ATOM 244 CA GLY A 19 -8.363 -7.974 0.653 1.00 0.00 C ATOM 245 C GLY A 19 -7.002 -7.932 1.319 1.00 0.00 C ATOM 246 O GLY A 19 -6.902 -7.790 2.537 1.00 0.00 O ATOM 0 H GLY A 19 -8.964 -7.757 -1.343 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -9.097 -7.497 1.303 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -8.673 -9.012 0.531 1.00 0.00 H new ATOM 250 N GLY A 20 -5.948 -8.056 0.517 1.00 0.00 N ATOM 251 CA GLY A 20 -4.600 -8.031 1.054 1.00 0.00 C ATOM 252 C GLY A 20 -4.148 -9.390 1.551 1.00 0.00 C ATOM 253 O GLY A 20 -3.425 -9.487 2.542 1.00 0.00 O ATOM 0 H GLY A 20 -6.004 -8.173 -0.495 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -3.912 -7.682 0.284 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -4.552 -7.314 1.873 1.00 0.00 H new ATOM 257 N ALA A 21 -4.577 -10.443 0.863 1.00 0.00 N ATOM 258 CA ALA A 21 -4.212 -11.802 1.240 1.00 0.00 C ATOM 259 C ALA A 21 -3.996 -12.675 0.008 1.00 0.00 C ATOM 260 O ALA A 21 -4.870 -12.777 -0.853 1.00 0.00 O ATOM 261 CB ALA A 21 -5.282 -12.407 2.137 1.00 0.00 C ATOM 0 H ALA A 21 -5.178 -10.380 0.041 1.00 0.00 H new ATOM 0 HA ALA A 21 -3.273 -11.759 1.792 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -4.996 -13.423 2.411 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -5.385 -11.803 3.039 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -6.233 -12.429 1.605 1.00 0.00 H new ATOM 267 N VAL A 22 -2.827 -13.302 -0.071 1.00 0.00 N ATOM 268 CA VAL A 22 -2.497 -14.166 -1.198 1.00 0.00 C ATOM 269 C VAL A 22 -1.758 -15.416 -0.734 1.00 0.00 C ATOM 270 O VAL A 22 -1.425 -15.552 0.443 1.00 0.00 O ATOM 271 CB VAL A 22 -1.633 -13.428 -2.237 1.00 0.00 C ATOM 272 CG1 VAL A 22 -2.368 -12.211 -2.776 1.00 0.00 C ATOM 273 CG2 VAL A 22 -0.296 -13.028 -1.630 1.00 0.00 C ATOM 0 H VAL A 22 -2.092 -13.228 0.632 1.00 0.00 H new ATOM 0 HA VAL A 22 -3.440 -14.456 -1.661 1.00 0.00 H new ATOM 0 HB VAL A 22 -1.441 -14.104 -3.070 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -1.741 -11.703 -3.509 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -3.297 -12.528 -3.250 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -2.593 -11.529 -1.956 1.00 0.00 H new ATOM 0 HG21 VAL A 22 0.302 -12.508 -2.378 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -0.466 -12.369 -0.778 1.00 0.00 H new ATOM 0 HG23 VAL A 22 0.235 -13.920 -1.298 1.00 0.00 H new ATOM 283 N ALA A 23 -1.504 -16.328 -1.667 1.00 0.00 N ATOM 284 CA ALA A 23 -0.802 -17.566 -1.355 1.00 0.00 C ATOM 285 C ALA A 23 0.686 -17.313 -1.138 1.00 0.00 C ATOM 286 O ALA A 23 1.232 -16.288 -1.544 1.00 0.00 O ATOM 287 CB ALA A 23 -1.010 -18.585 -2.465 1.00 0.00 C ATOM 0 H ALA A 23 -1.774 -16.232 -2.646 1.00 0.00 H new ATOM 0 HA ALA A 23 -1.215 -17.966 -0.429 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -0.480 -19.505 -2.218 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -2.074 -18.796 -2.570 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -0.625 -18.185 -3.403 1.00 0.00 H new ATOM 293 N PRO A 24 1.360 -18.269 -0.481 1.00 0.00 N ATOM 294 CA PRO A 24 2.794 -18.173 -0.195 1.00 0.00 C ATOM 295 C PRO A 24 3.646 -18.300 -1.453 1.00 0.00 C ATOM 296 O PRO A 24 4.125 -19.384 -1.783 1.00 0.00 O ATOM 297 CB PRO A 24 3.049 -19.354 0.745 1.00 0.00 C ATOM 298 CG PRO A 24 1.975 -20.334 0.421 1.00 0.00 C ATOM 299 CD PRO A 24 0.773 -19.519 0.033 1.00 0.00 C ATOM 0 HA PRO A 24 3.060 -17.206 0.232 1.00 0.00 H new ATOM 0 HB2 PRO A 24 4.038 -19.783 0.583 1.00 0.00 H new ATOM 0 HB3 PRO A 24 3.002 -19.046 1.790 1.00 0.00 H new ATOM 0 HG2 PRO A 24 2.280 -20.992 -0.393 1.00 0.00 H new ATOM 0 HG3 PRO A 24 1.755 -20.969 1.279 1.00 0.00 H new ATOM 0 HD2 PRO A 24 0.173 -20.023 -0.725 1.00 0.00 H new ATOM 0 HD3 PRO A 24 0.120 -19.335 0.886 1.00 0.00 H new ATOM 307 N GLY A 25 3.832 -17.185 -2.152 1.00 0.00 N ATOM 308 CA GLY A 25 4.627 -17.194 -3.367 1.00 0.00 C ATOM 309 C GLY A 25 3.948 -16.464 -4.509 1.00 0.00 C ATOM 310 O GLY A 25 4.189 -16.765 -5.677 1.00 0.00 O ATOM 0 H GLY A 25 3.447 -16.275 -1.899 1.00 0.00 H new ATOM 0 HA2 GLY A 25 5.594 -16.732 -3.168 1.00 0.00 H new ATOM 0 HA3 GLY A 25 4.821 -18.225 -3.663 1.00 0.00 H new ATOM 314 N GLY A 26 3.096 -15.501 -4.171 1.00 0.00 N ATOM 315 CA GLY A 26 2.393 -14.742 -5.189 1.00 0.00 C ATOM 316 C GLY A 26 3.002 -13.373 -5.417 1.00 0.00 C ATOM 317 O GLY A 26 4.174 -13.148 -5.114 1.00 0.00 O ATOM 0 H GLY A 26 2.880 -15.233 -3.211 1.00 0.00 H new ATOM 0 HA2 GLY A 26 2.402 -15.301 -6.125 1.00 0.00 H new ATOM 0 HA3 GLY A 26 1.349 -14.628 -4.896 1.00 0.00 H new ATOM 321 N THR A 27 2.206 -12.454 -5.954 1.00 0.00 N ATOM 322 CA THR A 27 2.674 -11.101 -6.226 1.00 0.00 C ATOM 323 C THR A 27 1.571 -10.078 -5.981 1.00 0.00 C ATOM 324 O THR A 27 0.565 -10.053 -6.691 1.00 0.00 O ATOM 325 CB THR A 27 3.177 -10.961 -7.675 1.00 0.00 C ATOM 326 OG1 THR A 27 4.036 -12.058 -8.004 1.00 0.00 O ATOM 327 CG2 THR A 27 3.926 -9.650 -7.863 1.00 0.00 C ATOM 0 H THR A 27 1.233 -12.623 -6.209 1.00 0.00 H new ATOM 0 HA THR A 27 3.501 -10.909 -5.543 1.00 0.00 H new ATOM 0 HB THR A 27 2.312 -10.966 -8.338 1.00 0.00 H new ATOM 0 HG1 THR A 27 4.350 -11.962 -8.927 1.00 0.00 H new ATOM 0 HG21 THR A 27 4.272 -9.573 -8.894 1.00 0.00 H new ATOM 0 HG22 THR A 27 3.261 -8.816 -7.640 1.00 0.00 H new ATOM 0 HG23 THR A 27 4.783 -9.621 -7.190 1.00 0.00 H new ATOM 335 N VAL A 28 1.765 -9.234 -4.973 1.00 0.00 N ATOM 336 CA VAL A 28 0.787 -8.207 -4.636 1.00 0.00 C ATOM 337 C VAL A 28 1.196 -6.852 -5.202 1.00 0.00 C ATOM 338 O VAL A 28 2.371 -6.482 -5.172 1.00 0.00 O ATOM 339 CB VAL A 28 0.607 -8.082 -3.112 1.00 0.00 C ATOM 340 CG1 VAL A 28 -0.274 -6.888 -2.774 1.00 0.00 C ATOM 341 CG2 VAL A 28 0.025 -9.364 -2.537 1.00 0.00 C ATOM 0 H VAL A 28 2.591 -9.241 -4.375 1.00 0.00 H new ATOM 0 HA VAL A 28 -0.160 -8.513 -5.082 1.00 0.00 H new ATOM 0 HB VAL A 28 1.586 -7.920 -2.660 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -0.390 -6.816 -1.693 1.00 0.00 H new ATOM 0 HG12 VAL A 28 0.189 -5.976 -3.151 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -1.253 -7.016 -3.236 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -0.095 -9.257 -1.459 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -0.946 -9.559 -2.993 1.00 0.00 H new ATOM 0 HG23 VAL A 28 0.698 -10.195 -2.747 1.00 0.00 H new ATOM 351 N THR A 29 0.219 -6.112 -5.717 1.00 0.00 N ATOM 352 CA THR A 29 0.477 -4.797 -6.290 1.00 0.00 C ATOM 353 C THR A 29 -0.317 -3.716 -5.566 1.00 0.00 C ATOM 354 O THR A 29 -1.523 -3.574 -5.772 1.00 0.00 O ATOM 355 CB THR A 29 0.125 -4.759 -7.789 1.00 0.00 C ATOM 356 OG1 THR A 29 0.870 -5.760 -8.493 1.00 0.00 O ATOM 357 CG2 THR A 29 0.423 -3.389 -8.381 1.00 0.00 C ATOM 0 H THR A 29 -0.759 -6.401 -5.749 1.00 0.00 H new ATOM 0 HA THR A 29 1.543 -4.603 -6.169 1.00 0.00 H new ATOM 0 HB THR A 29 -0.941 -4.959 -7.894 1.00 0.00 H new ATOM 0 HG1 THR A 29 0.639 -5.730 -9.445 1.00 0.00 H new ATOM 0 HG21 THR A 29 0.166 -3.387 -9.440 1.00 0.00 H new ATOM 0 HG22 THR A 29 -0.167 -2.633 -7.863 1.00 0.00 H new ATOM 0 HG23 THR A 29 1.483 -3.165 -8.264 1.00 0.00 H new ATOM 365 N LEU A 30 0.366 -2.955 -4.718 1.00 0.00 N ATOM 366 CA LEU A 30 -0.277 -1.885 -3.962 1.00 0.00 C ATOM 367 C LEU A 30 -0.107 -0.543 -4.668 1.00 0.00 C ATOM 368 O LEU A 30 1.004 -0.024 -4.779 1.00 0.00 O ATOM 369 CB LEU A 30 0.307 -1.809 -2.550 1.00 0.00 C ATOM 370 CG LEU A 30 0.086 -3.037 -1.666 1.00 0.00 C ATOM 371 CD1 LEU A 30 1.258 -3.998 -1.784 1.00 0.00 C ATOM 372 CD2 LEU A 30 -0.122 -2.620 -0.217 1.00 0.00 C ATOM 0 H LEU A 30 1.364 -3.059 -4.536 1.00 0.00 H new ATOM 0 HA LEU A 30 -1.342 -2.109 -3.896 1.00 0.00 H new ATOM 0 HB2 LEU A 30 1.380 -1.633 -2.631 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -0.122 -0.942 -2.047 1.00 0.00 H new ATOM 0 HG LEU A 30 -0.813 -3.550 -2.008 1.00 0.00 H new ATOM 0 HD11 LEU A 30 1.083 -4.866 -1.148 1.00 0.00 H new ATOM 0 HD12 LEU A 30 1.360 -4.322 -2.820 1.00 0.00 H new ATOM 0 HD13 LEU A 30 2.173 -3.496 -1.469 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -0.278 -3.506 0.398 1.00 0.00 H new ATOM 0 HD22 LEU A 30 0.758 -2.083 0.137 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -0.995 -1.972 -0.147 1.00 0.00 H new ATOM 384 N THR A 31 -1.217 0.015 -5.141 1.00 0.00 N ATOM 385 CA THR A 31 -1.192 1.297 -5.835 1.00 0.00 C ATOM 386 C THR A 31 -1.774 2.404 -4.964 1.00 0.00 C ATOM 387 O THR A 31 -2.946 2.362 -4.590 1.00 0.00 O ATOM 388 CB THR A 31 -1.976 1.234 -7.159 1.00 0.00 C ATOM 389 OG1 THR A 31 -1.621 0.051 -7.883 1.00 0.00 O ATOM 390 CG2 THR A 31 -1.694 2.461 -8.013 1.00 0.00 C ATOM 0 H THR A 31 -2.145 -0.401 -5.056 1.00 0.00 H new ATOM 0 HA THR A 31 -0.147 1.520 -6.051 1.00 0.00 H new ATOM 0 HB THR A 31 -3.040 1.210 -6.925 1.00 0.00 H new ATOM 0 HG1 THR A 31 -2.125 0.018 -8.723 1.00 0.00 H new ATOM 0 HG21 THR A 31 -2.259 2.395 -8.943 1.00 0.00 H new ATOM 0 HG22 THR A 31 -1.992 3.358 -7.471 1.00 0.00 H new ATOM 0 HG23 THR A 31 -0.629 2.511 -8.238 1.00 0.00 H new ATOM 398 N CYS A 32 -0.949 3.396 -4.646 1.00 0.00 N ATOM 399 CA CYS A 32 -1.382 4.516 -3.819 1.00 0.00 C ATOM 400 C CYS A 32 -1.491 5.793 -4.648 1.00 0.00 C ATOM 401 O CYS A 32 -1.191 6.885 -4.166 1.00 0.00 O ATOM 402 CB CYS A 32 -0.406 4.729 -2.661 1.00 0.00 C ATOM 403 SG CYS A 32 -0.944 5.986 -1.456 1.00 0.00 S ATOM 0 H CYS A 32 0.024 3.447 -4.949 1.00 0.00 H new ATOM 0 HA CYS A 32 -2.367 4.279 -3.416 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -0.263 3.781 -2.142 1.00 0.00 H new ATOM 0 HB3 CYS A 32 0.563 5.021 -3.066 1.00 0.00 H new ATOM 519 N GLN A 41 5.391 12.053 -4.358 1.00 0.00 N ATOM 520 CA GLN A 41 6.435 11.273 -3.704 1.00 0.00 C ATOM 521 C GLN A 41 5.836 10.105 -2.928 1.00 0.00 C ATOM 522 O GLN A 41 5.358 10.272 -1.806 1.00 0.00 O ATOM 523 CB GLN A 41 7.251 12.161 -2.763 1.00 0.00 C ATOM 524 CG GLN A 41 8.685 11.694 -2.576 1.00 0.00 C ATOM 525 CD GLN A 41 9.594 12.792 -2.059 1.00 0.00 C ATOM 526 OE1 GLN A 41 9.598 13.101 -0.867 1.00 0.00 O ATOM 527 NE2 GLN A 41 10.370 13.389 -2.956 1.00 0.00 N ATOM 0 HA GLN A 41 7.093 10.874 -4.476 1.00 0.00 H new ATOM 0 HB2 GLN A 41 7.257 13.179 -3.152 1.00 0.00 H new ATOM 0 HB3 GLN A 41 6.759 12.194 -1.791 1.00 0.00 H new ATOM 0 HG2 GLN A 41 8.702 10.856 -1.880 1.00 0.00 H new ATOM 0 HG3 GLN A 41 9.070 11.326 -3.527 1.00 0.00 H new ATOM 0 HE21 GLN A 41 10.334 13.101 -3.934 1.00 0.00 H new ATOM 0 HE22 GLN A 41 11.002 14.136 -2.667 1.00 0.00 H new ATOM 536 N ILE A 42 5.866 8.922 -3.533 1.00 0.00 N ATOM 537 CA ILE A 42 5.327 7.726 -2.898 1.00 0.00 C ATOM 538 C ILE A 42 6.354 7.085 -1.971 1.00 0.00 C ATOM 539 O ILE A 42 7.558 7.158 -2.216 1.00 0.00 O ATOM 540 CB ILE A 42 4.877 6.688 -3.943 1.00 0.00 C ATOM 541 CG1 ILE A 42 3.989 7.348 -5.000 1.00 0.00 C ATOM 542 CG2 ILE A 42 4.141 5.540 -3.267 1.00 0.00 C ATOM 543 CD1 ILE A 42 2.627 7.750 -4.480 1.00 0.00 C ATOM 0 H ILE A 42 6.258 8.767 -4.462 1.00 0.00 H new ATOM 0 HA ILE A 42 4.462 8.041 -2.315 1.00 0.00 H new ATOM 0 HB ILE A 42 5.761 6.286 -4.438 1.00 0.00 H new ATOM 0 HG12 ILE A 42 4.496 8.231 -5.388 1.00 0.00 H new ATOM 0 HG13 ILE A 42 3.861 6.660 -5.836 1.00 0.00 H new ATOM 0 HG21 ILE A 42 3.829 4.815 -4.019 1.00 0.00 H new ATOM 0 HG22 ILE A 42 4.803 5.056 -2.549 1.00 0.00 H new ATOM 0 HG23 ILE A 42 3.263 5.926 -2.749 1.00 0.00 H new ATOM 0 HD11 ILE A 42 2.052 8.211 -5.283 1.00 0.00 H new ATOM 0 HD12 ILE A 42 2.101 6.867 -4.118 1.00 0.00 H new ATOM 0 HD13 ILE A 42 2.745 8.462 -3.663 1.00 0.00 H new ATOM 555 N HIS A 43 5.870 6.456 -0.905 1.00 0.00 N ATOM 556 CA HIS A 43 6.746 5.799 0.059 1.00 0.00 C ATOM 557 C HIS A 43 6.113 4.512 0.579 1.00 0.00 C ATOM 558 O HIS A 43 4.893 4.351 0.545 1.00 0.00 O ATOM 559 CB HIS A 43 7.050 6.739 1.226 1.00 0.00 C ATOM 560 CG HIS A 43 8.226 7.634 0.983 1.00 0.00 C ATOM 561 ND1 HIS A 43 8.102 8.962 0.635 1.00 0.00 N ATOM 562 CD2 HIS A 43 9.556 7.385 1.041 1.00 0.00 C ATOM 563 CE1 HIS A 43 9.303 9.491 0.488 1.00 0.00 C ATOM 564 NE2 HIS A 43 10.203 8.555 0.729 1.00 0.00 N ATOM 0 H HIS A 43 4.876 6.387 -0.687 1.00 0.00 H new ATOM 0 HA HIS A 43 7.678 5.546 -0.447 1.00 0.00 H new ATOM 0 HB2 HIS A 43 6.172 7.353 1.426 1.00 0.00 H new ATOM 0 HB3 HIS A 43 7.234 6.145 2.121 1.00 0.00 H new ATOM 0 HD2 HIS A 43 10.021 6.442 1.287 1.00 0.00 H new ATOM 0 HE1 HIS A 43 9.513 10.515 0.217 1.00 0.00 H new ATOM 0 HE2 HIS A 43 11.214 8.681 0.690 1.00 0.00 H new ATOM 573 N TRP A 44 6.951 3.599 1.058 1.00 0.00 N ATOM 574 CA TRP A 44 6.473 2.325 1.584 1.00 0.00 C ATOM 575 C TRP A 44 7.143 2.000 2.914 1.00 0.00 C ATOM 576 O TRP A 44 8.352 1.778 2.972 1.00 0.00 O ATOM 577 CB TRP A 44 6.737 1.203 0.578 1.00 0.00 C ATOM 578 CG TRP A 44 6.002 1.381 -0.716 1.00 0.00 C ATOM 579 CD1 TRP A 44 6.549 1.636 -1.941 1.00 0.00 C ATOM 580 CD2 TRP A 44 4.585 1.319 -0.913 1.00 0.00 C ATOM 581 NE1 TRP A 44 5.558 1.736 -2.888 1.00 0.00 N ATOM 582 CE2 TRP A 44 4.344 1.545 -2.283 1.00 0.00 C ATOM 583 CE3 TRP A 44 3.497 1.093 -0.066 1.00 0.00 C ATOM 584 CZ2 TRP A 44 3.060 1.552 -2.821 1.00 0.00 C ATOM 585 CZ3 TRP A 44 2.223 1.101 -0.602 1.00 0.00 C ATOM 586 CH2 TRP A 44 2.013 1.328 -1.969 1.00 0.00 C ATOM 0 H TRP A 44 7.964 3.717 1.093 1.00 0.00 H new ATOM 0 HA TRP A 44 5.399 2.409 1.750 1.00 0.00 H new ATOM 0 HB2 TRP A 44 7.807 1.150 0.376 1.00 0.00 H new ATOM 0 HB3 TRP A 44 6.449 0.250 1.023 1.00 0.00 H new ATOM 0 HD1 TRP A 44 7.606 1.743 -2.137 1.00 0.00 H new ATOM 0 HE1 TRP A 44 5.703 1.922 -3.880 1.00 0.00 H new ATOM 0 HE3 TRP A 44 3.649 0.915 0.988 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 2.896 1.728 -3.874 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 1.375 0.929 0.044 1.00 0.00 H new ATOM 0 HH2 TRP A 44 1.005 1.326 -2.357 1.00 0.00 H new ATOM 597 N MET A 45 6.350 1.972 3.980 1.00 0.00 N ATOM 598 CA MET A 45 6.869 1.672 5.310 1.00 0.00 C ATOM 599 C MET A 45 6.271 0.376 5.847 1.00 0.00 C ATOM 600 O MET A 45 5.204 -0.056 5.409 1.00 0.00 O ATOM 601 CB MET A 45 6.566 2.824 6.270 1.00 0.00 C ATOM 602 CG MET A 45 7.091 4.168 5.793 1.00 0.00 C ATOM 603 SD MET A 45 6.819 5.486 6.993 1.00 0.00 S ATOM 604 CE MET A 45 8.166 5.187 8.135 1.00 0.00 C ATOM 0 H MET A 45 5.347 2.153 3.949 1.00 0.00 H new ATOM 0 HA MET A 45 7.949 1.548 5.232 1.00 0.00 H new ATOM 0 HB2 MET A 45 5.487 2.894 6.411 1.00 0.00 H new ATOM 0 HB3 MET A 45 7.001 2.598 7.244 1.00 0.00 H new ATOM 0 HG2 MET A 45 8.158 4.084 5.587 1.00 0.00 H new ATOM 0 HG3 MET A 45 6.604 4.431 4.854 1.00 0.00 H new ATOM 0 HE1 MET A 45 8.176 5.966 8.898 1.00 0.00 H new ATOM 0 HE2 MET A 45 8.031 4.215 8.610 1.00 0.00 H new ATOM 0 HE3 MET A 45 9.112 5.198 7.593 1.00 0.00 H new ATOM 614 N LYS A 46 6.964 -0.241 6.797 1.00 0.00 N ATOM 615 CA LYS A 46 6.502 -1.488 7.395 1.00 0.00 C ATOM 616 C LYS A 46 6.466 -1.382 8.916 1.00 0.00 C ATOM 617 O LYS A 46 7.497 -1.498 9.580 1.00 0.00 O ATOM 618 CB LYS A 46 7.409 -2.647 6.975 1.00 0.00 C ATOM 619 CG LYS A 46 6.820 -4.016 7.263 1.00 0.00 C ATOM 620 CD LYS A 46 7.389 -5.075 6.334 1.00 0.00 C ATOM 621 CE LYS A 46 6.879 -6.463 6.690 1.00 0.00 C ATOM 622 NZ LYS A 46 7.455 -6.954 7.973 1.00 0.00 N ATOM 0 H LYS A 46 7.849 0.102 7.170 1.00 0.00 H new ATOM 0 HA LYS A 46 5.490 -1.679 7.038 1.00 0.00 H new ATOM 0 HB2 LYS A 46 7.616 -2.567 5.908 1.00 0.00 H new ATOM 0 HB3 LYS A 46 8.364 -2.556 7.492 1.00 0.00 H new ATOM 0 HG2 LYS A 46 7.025 -4.291 8.298 1.00 0.00 H new ATOM 0 HG3 LYS A 46 5.736 -3.978 7.152 1.00 0.00 H new ATOM 0 HD2 LYS A 46 7.119 -4.840 5.304 1.00 0.00 H new ATOM 0 HD3 LYS A 46 8.478 -5.061 6.389 1.00 0.00 H new ATOM 0 HE2 LYS A 46 5.792 -6.442 6.765 1.00 0.00 H new ATOM 0 HE3 LYS A 46 7.130 -7.159 5.889 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 7.235 -7.964 8.088 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 8.487 -6.823 7.963 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 7.046 -6.418 8.765 1.00 0.00 H new ATOM 636 N ASP A 47 5.275 -1.162 9.462 1.00 0.00 N ATOM 637 CA ASP A 47 5.106 -1.043 10.905 1.00 0.00 C ATOM 638 C ASP A 47 5.800 0.209 11.433 1.00 0.00 C ATOM 639 O ASP A 47 6.479 0.170 12.458 1.00 0.00 O ATOM 640 CB ASP A 47 5.660 -2.283 11.609 1.00 0.00 C ATOM 641 CG ASP A 47 5.378 -2.277 13.099 1.00 0.00 C ATOM 642 OD1 ASP A 47 4.189 -2.310 13.478 1.00 0.00 O ATOM 643 OD2 ASP A 47 6.347 -2.238 13.886 1.00 0.00 O ATOM 0 H ASP A 47 4.412 -1.062 8.927 1.00 0.00 H new ATOM 0 HA ASP A 47 4.040 -0.961 11.115 1.00 0.00 H new ATOM 0 HB2 ASP A 47 5.223 -3.176 11.163 1.00 0.00 H new ATOM 0 HB3 ASP A 47 6.736 -2.339 11.446 1.00 0.00 H new ATOM 648 N GLY A 48 5.625 1.320 10.723 1.00 0.00 N ATOM 649 CA GLY A 48 6.241 2.568 11.134 1.00 0.00 C ATOM 650 C GLY A 48 7.734 2.592 10.870 1.00 0.00 C ATOM 651 O GLY A 48 8.500 3.156 11.651 1.00 0.00 O ATOM 0 H GLY A 48 5.068 1.378 9.871 1.00 0.00 H new ATOM 0 HA2 GLY A 48 5.768 3.395 10.604 1.00 0.00 H new ATOM 0 HA3 GLY A 48 6.061 2.726 12.197 1.00 0.00 H new ATOM 655 N VAL A 49 8.148 1.976 9.768 1.00 0.00 N ATOM 656 CA VAL A 49 9.559 1.928 9.403 1.00 0.00 C ATOM 657 C VAL A 49 9.743 2.079 7.897 1.00 0.00 C ATOM 658 O VAL A 49 9.087 1.413 7.097 1.00 0.00 O ATOM 659 CB VAL A 49 10.212 0.610 9.860 1.00 0.00 C ATOM 660 CG1 VAL A 49 11.658 0.540 9.391 1.00 0.00 C ATOM 661 CG2 VAL A 49 10.126 0.469 11.372 1.00 0.00 C ATOM 0 H VAL A 49 7.526 1.503 9.112 1.00 0.00 H new ATOM 0 HA VAL A 49 10.046 2.761 9.910 1.00 0.00 H new ATOM 0 HB VAL A 49 9.668 -0.220 9.409 1.00 0.00 H new ATOM 0 HG11 VAL A 49 12.103 -0.398 9.723 1.00 0.00 H new ATOM 0 HG12 VAL A 49 11.690 0.592 8.303 1.00 0.00 H new ATOM 0 HG13 VAL A 49 12.218 1.376 9.811 1.00 0.00 H new ATOM 0 HG21 VAL A 49 10.592 -0.468 11.677 1.00 0.00 H new ATOM 0 HG22 VAL A 49 10.644 1.303 11.845 1.00 0.00 H new ATOM 0 HG23 VAL A 49 9.080 0.470 11.679 1.00 0.00 H new ATOM 671 N PRO A 50 10.658 2.976 7.500 1.00 0.00 N ATOM 672 CA PRO A 50 10.951 3.235 6.087 1.00 0.00 C ATOM 673 C PRO A 50 11.665 2.064 5.419 1.00 0.00 C ATOM 674 O PRO A 50 12.825 1.780 5.717 1.00 0.00 O ATOM 675 CB PRO A 50 11.864 4.462 6.134 1.00 0.00 C ATOM 676 CG PRO A 50 12.502 4.409 7.479 1.00 0.00 C ATOM 677 CD PRO A 50 11.477 3.805 8.399 1.00 0.00 C ATOM 0 HA PRO A 50 10.043 3.384 5.503 1.00 0.00 H new ATOM 0 HB2 PRO A 50 12.610 4.430 5.340 1.00 0.00 H new ATOM 0 HB3 PRO A 50 11.296 5.383 6.001 1.00 0.00 H new ATOM 0 HG2 PRO A 50 13.410 3.806 7.457 1.00 0.00 H new ATOM 0 HG3 PRO A 50 12.789 5.406 7.815 1.00 0.00 H new ATOM 0 HD2 PRO A 50 11.943 3.208 9.183 1.00 0.00 H new ATOM 0 HD3 PRO A 50 10.880 4.571 8.894 1.00 0.00 H new ATOM 685 N LEU A 51 10.965 1.389 4.514 1.00 0.00 N ATOM 686 CA LEU A 51 11.532 0.249 3.803 1.00 0.00 C ATOM 687 C LEU A 51 12.438 0.712 2.666 1.00 0.00 C ATOM 688 O LEU A 51 12.119 1.642 1.925 1.00 0.00 O ATOM 689 CB LEU A 51 10.416 -0.639 3.251 1.00 0.00 C ATOM 690 CG LEU A 51 9.388 -1.135 4.268 1.00 0.00 C ATOM 691 CD1 LEU A 51 8.032 -1.329 3.606 1.00 0.00 C ATOM 692 CD2 LEU A 51 9.858 -2.430 4.913 1.00 0.00 C ATOM 0 H LEU A 51 10.004 1.612 4.255 1.00 0.00 H new ATOM 0 HA LEU A 51 12.131 -0.327 4.509 1.00 0.00 H new ATOM 0 HB2 LEU A 51 9.890 -0.086 2.473 1.00 0.00 H new ATOM 0 HB3 LEU A 51 10.872 -1.506 2.773 1.00 0.00 H new ATOM 0 HG LEU A 51 9.284 -0.381 5.048 1.00 0.00 H new ATOM 0 HD11 LEU A 51 7.313 -1.682 4.345 1.00 0.00 H new ATOM 0 HD12 LEU A 51 7.690 -0.380 3.192 1.00 0.00 H new ATOM 0 HD13 LEU A 51 8.120 -2.064 2.805 1.00 0.00 H new ATOM 0 HD21 LEU A 51 9.114 -2.768 5.634 1.00 0.00 H new ATOM 0 HD22 LEU A 51 9.991 -3.192 4.145 1.00 0.00 H new ATOM 0 HD23 LEU A 51 10.806 -2.259 5.423 1.00 0.00 H new ATOM 704 N PRO A 52 13.594 0.048 2.523 1.00 0.00 N ATOM 705 CA PRO A 52 14.569 0.373 1.477 1.00 0.00 C ATOM 706 C PRO A 52 14.070 0.002 0.085 1.00 0.00 C ATOM 707 O PRO A 52 14.366 -1.080 -0.425 1.00 0.00 O ATOM 708 CB PRO A 52 15.787 -0.475 1.852 1.00 0.00 C ATOM 709 CG PRO A 52 15.229 -1.617 2.630 1.00 0.00 C ATOM 710 CD PRO A 52 14.039 -1.071 3.370 1.00 0.00 C ATOM 0 HA PRO A 52 14.775 1.442 1.430 1.00 0.00 H new ATOM 0 HB2 PRO A 52 16.316 -0.822 0.964 1.00 0.00 H new ATOM 0 HB3 PRO A 52 16.500 0.097 2.445 1.00 0.00 H new ATOM 0 HG2 PRO A 52 14.937 -2.434 1.970 1.00 0.00 H new ATOM 0 HG3 PRO A 52 15.970 -2.016 3.323 1.00 0.00 H new ATOM 0 HD2 PRO A 52 13.258 -1.823 3.485 1.00 0.00 H new ATOM 0 HD3 PRO A 52 14.308 -0.735 4.371 1.00 0.00 H new ATOM 718 N LEU A 53 13.312 0.905 -0.527 1.00 0.00 N ATOM 719 CA LEU A 53 12.772 0.673 -1.862 1.00 0.00 C ATOM 720 C LEU A 53 12.509 1.993 -2.580 1.00 0.00 C ATOM 721 O LEU A 53 12.312 3.037 -1.959 1.00 0.00 O ATOM 722 CB LEU A 53 11.479 -0.141 -1.777 1.00 0.00 C ATOM 723 CG LEU A 53 11.639 -1.619 -1.419 1.00 0.00 C ATOM 724 CD1 LEU A 53 10.288 -2.238 -1.095 1.00 0.00 C ATOM 725 CD2 LEU A 53 12.315 -2.373 -2.554 1.00 0.00 C ATOM 0 H LEU A 53 13.057 1.805 -0.120 1.00 0.00 H new ATOM 0 HA LEU A 53 13.511 0.111 -2.433 1.00 0.00 H new ATOM 0 HB2 LEU A 53 10.829 0.324 -1.036 1.00 0.00 H new ATOM 0 HB3 LEU A 53 10.967 -0.074 -2.737 1.00 0.00 H new ATOM 0 HG LEU A 53 12.271 -1.693 -0.534 1.00 0.00 H new ATOM 0 HD11 LEU A 53 10.421 -3.290 -0.843 1.00 0.00 H new ATOM 0 HD12 LEU A 53 9.842 -1.715 -0.249 1.00 0.00 H new ATOM 0 HD13 LEU A 53 9.632 -2.153 -1.961 1.00 0.00 H new ATOM 0 HD21 LEU A 53 12.420 -3.423 -2.281 1.00 0.00 H new ATOM 0 HD22 LEU A 53 11.709 -2.292 -3.457 1.00 0.00 H new ATOM 0 HD23 LEU A 53 13.300 -1.945 -2.739 1.00 0.00 H new ATOM 737 N PRO A 54 12.503 1.946 -3.921 1.00 0.00 N ATOM 738 CA PRO A 54 12.262 3.129 -4.753 1.00 0.00 C ATOM 739 C PRO A 54 10.820 3.616 -4.665 1.00 0.00 C ATOM 740 O PRO A 54 9.872 2.829 -4.675 1.00 0.00 O ATOM 741 CB PRO A 54 12.576 2.637 -6.168 1.00 0.00 C ATOM 742 CG PRO A 54 12.347 1.166 -6.117 1.00 0.00 C ATOM 743 CD PRO A 54 12.730 0.736 -4.728 1.00 0.00 C ATOM 0 HA PRO A 54 12.868 3.979 -4.439 1.00 0.00 H new ATOM 0 HB2 PRO A 54 11.929 3.113 -6.905 1.00 0.00 H new ATOM 0 HB3 PRO A 54 13.604 2.868 -6.449 1.00 0.00 H new ATOM 0 HG2 PRO A 54 11.305 0.926 -6.327 1.00 0.00 H new ATOM 0 HG3 PRO A 54 12.950 0.651 -6.865 1.00 0.00 H new ATOM 0 HD2 PRO A 54 12.119 -0.098 -4.383 1.00 0.00 H new ATOM 0 HD3 PRO A 54 13.769 0.410 -4.680 1.00 0.00 H new ATOM 751 N PRO A 55 10.646 4.943 -4.578 1.00 0.00 N ATOM 752 CA PRO A 55 9.321 5.564 -4.488 1.00 0.00 C ATOM 753 C PRO A 55 8.537 5.449 -5.791 1.00 0.00 C ATOM 754 O PRO A 55 8.921 6.023 -6.810 1.00 0.00 O ATOM 755 CB PRO A 55 9.637 7.030 -4.182 1.00 0.00 C ATOM 756 CG PRO A 55 11.005 7.246 -4.731 1.00 0.00 C ATOM 757 CD PRO A 55 11.730 5.940 -4.560 1.00 0.00 C ATOM 0 HA PRO A 55 8.695 5.082 -3.737 1.00 0.00 H new ATOM 0 HB2 PRO A 55 8.913 7.697 -4.650 1.00 0.00 H new ATOM 0 HB3 PRO A 55 9.605 7.226 -3.110 1.00 0.00 H new ATOM 0 HG2 PRO A 55 10.963 7.535 -5.781 1.00 0.00 H new ATOM 0 HG3 PRO A 55 11.516 8.049 -4.200 1.00 0.00 H new ATOM 0 HD2 PRO A 55 12.446 5.770 -5.364 1.00 0.00 H new ATOM 0 HD3 PRO A 55 12.288 5.910 -3.624 1.00 0.00 H new ATOM 765 N SER A 56 7.438 4.703 -5.750 1.00 0.00 N ATOM 766 CA SER A 56 6.602 4.510 -6.929 1.00 0.00 C ATOM 767 C SER A 56 5.148 4.271 -6.531 1.00 0.00 C ATOM 768 O SER A 56 4.852 3.643 -5.514 1.00 0.00 O ATOM 769 CB SER A 56 7.116 3.331 -7.758 1.00 0.00 C ATOM 770 OG SER A 56 6.865 3.530 -9.138 1.00 0.00 O ATOM 0 H SER A 56 7.106 4.223 -4.914 1.00 0.00 H new ATOM 0 HA SER A 56 6.652 5.417 -7.531 1.00 0.00 H new ATOM 0 HB2 SER A 56 8.186 3.206 -7.594 1.00 0.00 H new ATOM 0 HB3 SER A 56 6.634 2.412 -7.426 1.00 0.00 H new ATOM 0 HG SER A 56 7.204 2.764 -9.646 1.00 0.00 H new ATOM 776 N PRO A 57 4.219 4.783 -7.352 1.00 0.00 N ATOM 777 CA PRO A 57 2.781 4.638 -7.108 1.00 0.00 C ATOM 778 C PRO A 57 2.302 3.203 -7.300 1.00 0.00 C ATOM 779 O PRO A 57 1.108 2.918 -7.203 1.00 0.00 O ATOM 780 CB PRO A 57 2.149 5.558 -8.155 1.00 0.00 C ATOM 781 CG PRO A 57 3.156 5.635 -9.249 1.00 0.00 C ATOM 782 CD PRO A 57 4.501 5.542 -8.582 1.00 0.00 C ATOM 0 HA PRO A 57 2.514 4.891 -6.082 1.00 0.00 H new ATOM 0 HB2 PRO A 57 1.202 5.156 -8.516 1.00 0.00 H new ATOM 0 HB3 PRO A 57 1.939 6.544 -7.740 1.00 0.00 H new ATOM 0 HG2 PRO A 57 3.018 4.824 -9.964 1.00 0.00 H new ATOM 0 HG3 PRO A 57 3.059 6.568 -9.803 1.00 0.00 H new ATOM 0 HD2 PRO A 57 5.228 5.030 -9.213 1.00 0.00 H new ATOM 0 HD3 PRO A 57 4.909 6.528 -8.361 1.00 0.00 H new ATOM 790 N VAL A 58 3.240 2.302 -7.574 1.00 0.00 N ATOM 791 CA VAL A 58 2.913 0.896 -7.779 1.00 0.00 C ATOM 792 C VAL A 58 3.956 -0.010 -7.133 1.00 0.00 C ATOM 793 O VAL A 58 5.064 -0.165 -7.647 1.00 0.00 O ATOM 794 CB VAL A 58 2.812 0.556 -9.277 1.00 0.00 C ATOM 795 CG1 VAL A 58 2.533 -0.927 -9.471 1.00 0.00 C ATOM 796 CG2 VAL A 58 1.736 1.401 -9.943 1.00 0.00 C ATOM 0 H VAL A 58 4.233 2.521 -7.659 1.00 0.00 H new ATOM 0 HA VAL A 58 1.945 0.724 -7.309 1.00 0.00 H new ATOM 0 HB VAL A 58 3.767 0.786 -9.749 1.00 0.00 H new ATOM 0 HG11 VAL A 58 2.465 -1.148 -10.536 1.00 0.00 H new ATOM 0 HG12 VAL A 58 3.342 -1.510 -9.030 1.00 0.00 H new ATOM 0 HG13 VAL A 58 1.592 -1.187 -8.986 1.00 0.00 H new ATOM 0 HG21 VAL A 58 1.678 1.148 -11.002 1.00 0.00 H new ATOM 0 HG22 VAL A 58 0.774 1.204 -9.470 1.00 0.00 H new ATOM 0 HG23 VAL A 58 1.984 2.457 -9.836 1.00 0.00 H new ATOM 806 N LEU A 59 3.593 -0.607 -6.003 1.00 0.00 N ATOM 807 CA LEU A 59 4.497 -1.500 -5.285 1.00 0.00 C ATOM 808 C LEU A 59 4.161 -2.960 -5.571 1.00 0.00 C ATOM 809 O LEU A 59 3.113 -3.459 -5.158 1.00 0.00 O ATOM 810 CB LEU A 59 4.421 -1.233 -3.781 1.00 0.00 C ATOM 811 CG LEU A 59 4.710 -2.428 -2.872 1.00 0.00 C ATOM 812 CD1 LEU A 59 6.097 -2.987 -3.149 1.00 0.00 C ATOM 813 CD2 LEU A 59 4.575 -2.029 -1.409 1.00 0.00 C ATOM 0 H LEU A 59 2.680 -0.489 -5.564 1.00 0.00 H new ATOM 0 HA LEU A 59 5.512 -1.305 -5.632 1.00 0.00 H new ATOM 0 HB2 LEU A 59 5.126 -0.438 -3.537 1.00 0.00 H new ATOM 0 HB3 LEU A 59 3.424 -0.858 -3.549 1.00 0.00 H new ATOM 0 HG LEU A 59 3.979 -3.208 -3.085 1.00 0.00 H new ATOM 0 HD11 LEU A 59 6.285 -3.837 -2.493 1.00 0.00 H new ATOM 0 HD12 LEU A 59 6.158 -3.311 -4.188 1.00 0.00 H new ATOM 0 HD13 LEU A 59 6.844 -2.215 -2.965 1.00 0.00 H new ATOM 0 HD21 LEU A 59 4.784 -2.891 -0.776 1.00 0.00 H new ATOM 0 HD22 LEU A 59 5.283 -1.232 -1.182 1.00 0.00 H new ATOM 0 HD23 LEU A 59 3.561 -1.677 -1.220 1.00 0.00 H new ATOM 825 N ILE A 60 5.056 -3.640 -6.279 1.00 0.00 N ATOM 826 CA ILE A 60 4.856 -5.044 -6.617 1.00 0.00 C ATOM 827 C ILE A 60 5.736 -5.947 -5.758 1.00 0.00 C ATOM 828 O ILE A 60 6.962 -5.834 -5.774 1.00 0.00 O ATOM 829 CB ILE A 60 5.158 -5.314 -8.102 1.00 0.00 C ATOM 830 CG1 ILE A 60 4.206 -4.513 -8.993 1.00 0.00 C ATOM 831 CG2 ILE A 60 5.049 -6.801 -8.403 1.00 0.00 C ATOM 832 CD1 ILE A 60 4.820 -4.093 -10.310 1.00 0.00 C ATOM 0 H ILE A 60 5.927 -3.242 -6.630 1.00 0.00 H new ATOM 0 HA ILE A 60 3.808 -5.269 -6.421 1.00 0.00 H new ATOM 0 HB ILE A 60 6.178 -4.994 -8.314 1.00 0.00 H new ATOM 0 HG12 ILE A 60 3.317 -5.111 -9.191 1.00 0.00 H new ATOM 0 HG13 ILE A 60 3.879 -3.624 -8.454 1.00 0.00 H new ATOM 0 HG21 ILE A 60 5.265 -6.976 -9.457 1.00 0.00 H new ATOM 0 HG22 ILE A 60 5.764 -7.350 -7.790 1.00 0.00 H new ATOM 0 HG23 ILE A 60 4.039 -7.145 -8.178 1.00 0.00 H new ATOM 0 HD11 ILE A 60 4.088 -3.530 -10.889 1.00 0.00 H new ATOM 0 HD12 ILE A 60 5.693 -3.468 -10.122 1.00 0.00 H new ATOM 0 HD13 ILE A 60 5.122 -4.978 -10.870 1.00 0.00 H new ATOM 844 N LEU A 61 5.102 -6.844 -5.011 1.00 0.00 N ATOM 845 CA LEU A 61 5.826 -7.769 -4.147 1.00 0.00 C ATOM 846 C LEU A 61 5.789 -9.185 -4.712 1.00 0.00 C ATOM 847 O LEU A 61 5.046 -10.048 -4.244 1.00 0.00 O ATOM 848 CB LEU A 61 5.230 -7.755 -2.738 1.00 0.00 C ATOM 849 CG LEU A 61 5.910 -6.827 -1.731 1.00 0.00 C ATOM 850 CD1 LEU A 61 5.125 -6.786 -0.429 1.00 0.00 C ATOM 851 CD2 LEU A 61 7.343 -7.273 -1.478 1.00 0.00 C ATOM 0 H LEU A 61 4.088 -6.950 -4.986 1.00 0.00 H new ATOM 0 HA LEU A 61 6.865 -7.444 -4.099 1.00 0.00 H new ATOM 0 HB2 LEU A 61 4.180 -7.471 -2.812 1.00 0.00 H new ATOM 0 HB3 LEU A 61 5.259 -8.770 -2.343 1.00 0.00 H new ATOM 0 HG LEU A 61 5.932 -5.821 -2.150 1.00 0.00 H new ATOM 0 HD11 LEU A 61 5.624 -6.121 0.276 1.00 0.00 H new ATOM 0 HD12 LEU A 61 4.117 -6.419 -0.623 1.00 0.00 H new ATOM 0 HD13 LEU A 61 5.071 -7.789 -0.005 1.00 0.00 H new ATOM 0 HD21 LEU A 61 7.812 -6.601 -0.759 1.00 0.00 H new ATOM 0 HD22 LEU A 61 7.343 -8.288 -1.080 1.00 0.00 H new ATOM 0 HD23 LEU A 61 7.902 -7.250 -2.414 1.00 0.00 H new ATOM 863 N PRO A 62 6.612 -9.432 -5.743 1.00 0.00 N ATOM 864 CA PRO A 62 6.694 -10.744 -6.393 1.00 0.00 C ATOM 865 C PRO A 62 7.340 -11.795 -5.498 1.00 0.00 C ATOM 866 O PRO A 62 8.304 -11.510 -4.787 1.00 0.00 O ATOM 867 CB PRO A 62 7.568 -10.476 -7.621 1.00 0.00 C ATOM 868 CG PRO A 62 8.391 -9.291 -7.250 1.00 0.00 C ATOM 869 CD PRO A 62 7.525 -8.451 -6.352 1.00 0.00 C ATOM 0 HA PRO A 62 5.708 -11.143 -6.633 1.00 0.00 H new ATOM 0 HB2 PRO A 62 8.196 -11.336 -7.855 1.00 0.00 H new ATOM 0 HB3 PRO A 62 6.960 -10.275 -8.503 1.00 0.00 H new ATOM 0 HG2 PRO A 62 9.304 -9.595 -6.739 1.00 0.00 H new ATOM 0 HG3 PRO A 62 8.692 -8.732 -8.136 1.00 0.00 H new ATOM 0 HD2 PRO A 62 8.115 -7.929 -5.598 1.00 0.00 H new ATOM 0 HD3 PRO A 62 6.982 -7.691 -6.914 1.00 0.00 H new ATOM 877 N GLU A 63 6.804 -13.011 -5.538 1.00 0.00 N ATOM 878 CA GLU A 63 7.330 -14.104 -4.729 1.00 0.00 C ATOM 879 C GLU A 63 7.191 -13.796 -3.241 1.00 0.00 C ATOM 880 O GLU A 63 8.161 -13.875 -2.487 1.00 0.00 O ATOM 881 CB GLU A 63 8.799 -14.361 -5.072 1.00 0.00 C ATOM 882 CG GLU A 63 8.995 -15.374 -6.188 1.00 0.00 C ATOM 883 CD GLU A 63 10.455 -15.567 -6.551 1.00 0.00 C ATOM 884 OE1 GLU A 63 11.273 -15.776 -5.631 1.00 0.00 O ATOM 885 OE2 GLU A 63 10.778 -15.509 -7.756 1.00 0.00 O ATOM 0 H GLU A 63 6.007 -13.264 -6.122 1.00 0.00 H new ATOM 0 HA GLU A 63 6.750 -14.999 -4.953 1.00 0.00 H new ATOM 0 HB2 GLU A 63 9.266 -13.420 -5.361 1.00 0.00 H new ATOM 0 HB3 GLU A 63 9.316 -14.712 -4.179 1.00 0.00 H new ATOM 0 HG2 GLU A 63 8.571 -16.331 -5.884 1.00 0.00 H new ATOM 0 HG3 GLU A 63 8.445 -15.048 -7.071 1.00 0.00 H new ATOM 892 N ILE A 64 5.978 -13.444 -2.827 1.00 0.00 N ATOM 893 CA ILE A 64 5.711 -13.125 -1.430 1.00 0.00 C ATOM 894 C ILE A 64 5.916 -14.345 -0.539 1.00 0.00 C ATOM 895 O ILE A 64 5.708 -15.480 -0.964 1.00 0.00 O ATOM 896 CB ILE A 64 4.277 -12.598 -1.238 1.00 0.00 C ATOM 897 CG1 ILE A 64 4.238 -11.080 -1.432 1.00 0.00 C ATOM 898 CG2 ILE A 64 3.755 -12.974 0.141 1.00 0.00 C ATOM 899 CD1 ILE A 64 2.881 -10.560 -1.850 1.00 0.00 C ATOM 0 H ILE A 64 5.165 -13.373 -3.439 1.00 0.00 H new ATOM 0 HA ILE A 64 6.417 -12.346 -1.143 1.00 0.00 H new ATOM 0 HB ILE A 64 3.633 -13.058 -1.987 1.00 0.00 H new ATOM 0 HG12 ILE A 64 4.533 -10.595 -0.502 1.00 0.00 H new ATOM 0 HG13 ILE A 64 4.974 -10.799 -2.185 1.00 0.00 H new ATOM 0 HG21 ILE A 64 2.740 -12.595 0.262 1.00 0.00 H new ATOM 0 HG22 ILE A 64 3.752 -14.059 0.245 1.00 0.00 H new ATOM 0 HG23 ILE A 64 4.399 -12.538 0.905 1.00 0.00 H new ATOM 0 HD11 ILE A 64 2.927 -9.477 -1.969 1.00 0.00 H new ATOM 0 HD12 ILE A 64 2.592 -11.017 -2.796 1.00 0.00 H new ATOM 0 HD13 ILE A 64 2.145 -10.810 -1.086 1.00 0.00 H new ATOM 911 N GLY A 65 6.325 -14.102 0.703 1.00 0.00 N ATOM 912 CA GLY A 65 6.549 -15.190 1.637 1.00 0.00 C ATOM 913 C GLY A 65 6.042 -14.873 3.030 1.00 0.00 C ATOM 914 O GLY A 65 5.273 -13.933 3.235 1.00 0.00 O ATOM 0 H GLY A 65 6.505 -13.171 1.079 1.00 0.00 H new ATOM 0 HA2 GLY A 65 6.053 -16.088 1.269 1.00 0.00 H new ATOM 0 HA3 GLY A 65 7.615 -15.411 1.683 1.00 0.00 H new ATOM 918 N PRO A 66 6.475 -15.671 4.017 1.00 0.00 N ATOM 919 CA PRO A 66 6.071 -15.491 5.415 1.00 0.00 C ATOM 920 C PRO A 66 6.672 -14.234 6.034 1.00 0.00 C ATOM 921 O PRO A 66 6.174 -13.728 7.040 1.00 0.00 O ATOM 922 CB PRO A 66 6.619 -16.742 6.106 1.00 0.00 C ATOM 923 CG PRO A 66 7.764 -17.174 5.256 1.00 0.00 C ATOM 924 CD PRO A 66 7.393 -16.809 3.845 1.00 0.00 C ATOM 0 HA PRO A 66 4.992 -15.370 5.516 1.00 0.00 H new ATOM 0 HB2 PRO A 66 6.942 -16.523 7.124 1.00 0.00 H new ATOM 0 HB3 PRO A 66 5.860 -17.521 6.174 1.00 0.00 H new ATOM 0 HG2 PRO A 66 8.685 -16.675 5.559 1.00 0.00 H new ATOM 0 HG3 PRO A 66 7.937 -18.246 5.349 1.00 0.00 H new ATOM 0 HD2 PRO A 66 8.269 -16.533 3.258 1.00 0.00 H new ATOM 0 HD3 PRO A 66 6.911 -17.639 3.329 1.00 0.00 H new ATOM 932 N GLN A 67 7.744 -13.735 5.428 1.00 0.00 N ATOM 933 CA GLN A 67 8.412 -12.536 5.921 1.00 0.00 C ATOM 934 C GLN A 67 7.800 -11.280 5.309 1.00 0.00 C ATOM 935 O GLN A 67 7.796 -10.215 5.926 1.00 0.00 O ATOM 936 CB GLN A 67 9.908 -12.594 5.607 1.00 0.00 C ATOM 937 CG GLN A 67 10.538 -11.227 5.396 1.00 0.00 C ATOM 938 CD GLN A 67 12.000 -11.191 5.796 1.00 0.00 C ATOM 939 OE1 GLN A 67 12.564 -12.198 6.224 1.00 0.00 O ATOM 940 NE2 GLN A 67 12.623 -10.026 5.658 1.00 0.00 N ATOM 0 H GLN A 67 8.169 -14.142 4.595 1.00 0.00 H new ATOM 0 HA GLN A 67 8.276 -12.494 7.002 1.00 0.00 H new ATOM 0 HB2 GLN A 67 10.423 -13.100 6.424 1.00 0.00 H new ATOM 0 HB3 GLN A 67 10.060 -13.197 4.712 1.00 0.00 H new ATOM 0 HG2 GLN A 67 10.445 -10.946 4.347 1.00 0.00 H new ATOM 0 HG3 GLN A 67 9.988 -10.484 5.975 1.00 0.00 H new ATOM 0 HE21 GLN A 67 12.117 -9.216 5.299 1.00 0.00 H new ATOM 0 HE22 GLN A 67 13.608 -9.941 5.911 1.00 0.00 H new ATOM 949 N ASP A 68 7.283 -11.413 4.092 1.00 0.00 N ATOM 950 CA ASP A 68 6.668 -10.289 3.396 1.00 0.00 C ATOM 951 C ASP A 68 5.500 -9.726 4.200 1.00 0.00 C ATOM 952 O ASP A 68 5.298 -8.513 4.251 1.00 0.00 O ATOM 953 CB ASP A 68 6.187 -10.721 2.010 1.00 0.00 C ATOM 954 CG ASP A 68 7.335 -10.970 1.051 1.00 0.00 C ATOM 955 OD1 ASP A 68 8.117 -11.913 1.293 1.00 0.00 O ATOM 956 OD2 ASP A 68 7.450 -10.221 0.058 1.00 0.00 O ATOM 0 H ASP A 68 7.278 -12.288 3.568 1.00 0.00 H new ATOM 0 HA ASP A 68 7.420 -9.508 3.284 1.00 0.00 H new ATOM 0 HB2 ASP A 68 5.591 -11.629 2.102 1.00 0.00 H new ATOM 0 HB3 ASP A 68 5.534 -9.951 1.599 1.00 0.00 H new ATOM 961 N GLN A 69 4.735 -10.615 4.826 1.00 0.00 N ATOM 962 CA GLN A 69 3.587 -10.206 5.625 1.00 0.00 C ATOM 963 C GLN A 69 3.925 -8.990 6.481 1.00 0.00 C ATOM 964 O GLN A 69 5.092 -8.637 6.642 1.00 0.00 O ATOM 965 CB GLN A 69 3.123 -11.359 6.517 1.00 0.00 C ATOM 966 CG GLN A 69 2.460 -12.492 5.751 1.00 0.00 C ATOM 967 CD GLN A 69 2.016 -13.626 6.653 1.00 0.00 C ATOM 968 OE1 GLN A 69 0.858 -13.689 7.067 1.00 0.00 O ATOM 969 NE2 GLN A 69 2.937 -14.531 6.964 1.00 0.00 N ATOM 0 H GLN A 69 4.890 -11.623 4.795 1.00 0.00 H new ATOM 0 HA GLN A 69 2.780 -9.935 4.944 1.00 0.00 H new ATOM 0 HB2 GLN A 69 3.981 -11.753 7.062 1.00 0.00 H new ATOM 0 HB3 GLN A 69 2.423 -10.975 7.259 1.00 0.00 H new ATOM 0 HG2 GLN A 69 1.597 -12.104 5.211 1.00 0.00 H new ATOM 0 HG3 GLN A 69 3.156 -12.877 5.006 1.00 0.00 H new ATOM 0 HE21 GLN A 69 3.885 -14.440 6.599 1.00 0.00 H new ATOM 0 HE22 GLN A 69 2.696 -15.317 7.568 1.00 0.00 H new ATOM 978 N GLY A 70 2.894 -8.352 7.029 1.00 0.00 N ATOM 979 CA GLY A 70 3.103 -7.182 7.861 1.00 0.00 C ATOM 980 C GLY A 70 2.225 -6.016 7.454 1.00 0.00 C ATOM 981 O GLY A 70 1.374 -6.147 6.573 1.00 0.00 O ATOM 0 H GLY A 70 1.918 -8.625 6.911 1.00 0.00 H new ATOM 0 HA2 GLY A 70 2.901 -7.439 8.901 1.00 0.00 H new ATOM 0 HA3 GLY A 70 4.149 -6.882 7.804 1.00 0.00 H new ATOM 985 N THR A 71 2.428 -4.870 8.096 1.00 0.00 N ATOM 986 CA THR A 71 1.646 -3.677 7.798 1.00 0.00 C ATOM 987 C THR A 71 2.277 -2.876 6.665 1.00 0.00 C ATOM 988 O THR A 71 3.473 -2.586 6.688 1.00 0.00 O ATOM 989 CB THR A 71 1.508 -2.772 9.037 1.00 0.00 C ATOM 990 OG1 THR A 71 2.722 -2.790 9.795 1.00 0.00 O ATOM 991 CG2 THR A 71 0.350 -3.227 9.913 1.00 0.00 C ATOM 0 H THR A 71 3.128 -4.743 8.827 1.00 0.00 H new ATOM 0 HA THR A 71 0.656 -4.015 7.493 1.00 0.00 H new ATOM 0 HB THR A 71 1.308 -1.756 8.697 1.00 0.00 H new ATOM 0 HG1 THR A 71 2.541 -2.491 10.710 1.00 0.00 H new ATOM 0 HG21 THR A 71 0.272 -2.573 10.782 1.00 0.00 H new ATOM 0 HG22 THR A 71 -0.577 -3.184 9.342 1.00 0.00 H new ATOM 0 HG23 THR A 71 0.525 -4.251 10.244 1.00 0.00 H new ATOM 999 N TYR A 72 1.465 -2.520 5.676 1.00 0.00 N ATOM 1000 CA TYR A 72 1.944 -1.752 4.533 1.00 0.00 C ATOM 1001 C TYR A 72 1.101 -0.497 4.327 1.00 0.00 C ATOM 1002 O TYR A 72 -0.109 -0.576 4.115 1.00 0.00 O ATOM 1003 CB TYR A 72 1.917 -2.612 3.267 1.00 0.00 C ATOM 1004 CG TYR A 72 3.032 -3.631 3.204 1.00 0.00 C ATOM 1005 CD1 TYR A 72 2.930 -4.844 3.873 1.00 0.00 C ATOM 1006 CD2 TYR A 72 4.187 -3.381 2.473 1.00 0.00 C ATOM 1007 CE1 TYR A 72 3.947 -5.778 3.818 1.00 0.00 C ATOM 1008 CE2 TYR A 72 5.208 -4.309 2.411 1.00 0.00 C ATOM 1009 CZ TYR A 72 5.084 -5.506 3.086 1.00 0.00 C ATOM 1010 OH TYR A 72 6.098 -6.434 3.028 1.00 0.00 O ATOM 0 H TYR A 72 0.472 -2.751 5.643 1.00 0.00 H new ATOM 0 HA TYR A 72 2.971 -1.448 4.737 1.00 0.00 H new ATOM 0 HB2 TYR A 72 0.959 -3.130 3.210 1.00 0.00 H new ATOM 0 HB3 TYR A 72 1.981 -1.962 2.395 1.00 0.00 H new ATOM 0 HD1 TYR A 72 2.041 -5.061 4.446 1.00 0.00 H new ATOM 0 HD2 TYR A 72 4.288 -2.445 1.944 1.00 0.00 H new ATOM 0 HE1 TYR A 72 3.852 -6.716 4.345 1.00 0.00 H new ATOM 0 HE2 TYR A 72 6.099 -4.099 1.837 1.00 0.00 H new ATOM 0 HH TYR A 72 5.718 -7.337 3.064 1.00 0.00 H new ATOM 1020 N SER A 73 1.751 0.661 4.390 1.00 0.00 N ATOM 1021 CA SER A 73 1.062 1.934 4.214 1.00 0.00 C ATOM 1022 C SER A 73 1.901 2.894 3.377 1.00 0.00 C ATOM 1023 O SER A 73 3.126 2.935 3.498 1.00 0.00 O ATOM 1024 CB SER A 73 0.752 2.562 5.574 1.00 0.00 C ATOM 1025 OG SER A 73 0.329 3.907 5.430 1.00 0.00 O ATOM 0 H SER A 73 2.753 0.744 4.561 1.00 0.00 H new ATOM 0 HA SER A 73 0.126 1.744 3.688 1.00 0.00 H new ATOM 0 HB2 SER A 73 -0.025 1.985 6.076 1.00 0.00 H new ATOM 0 HB3 SER A 73 1.638 2.522 6.207 1.00 0.00 H new ATOM 0 HG SER A 73 -0.616 3.981 5.677 1.00 0.00 H new ATOM 1031 N CYS A 74 1.233 3.666 2.527 1.00 0.00 N ATOM 1032 CA CYS A 74 1.915 4.627 1.668 1.00 0.00 C ATOM 1033 C CYS A 74 1.952 6.007 2.317 1.00 0.00 C ATOM 1034 O CYS A 74 0.959 6.466 2.883 1.00 0.00 O ATOM 1035 CB CYS A 74 1.220 4.709 0.307 1.00 0.00 C ATOM 1036 SG CYS A 74 -0.547 5.141 0.400 1.00 0.00 S ATOM 0 H CYS A 74 0.219 3.645 2.414 1.00 0.00 H new ATOM 0 HA CYS A 74 2.940 4.285 1.525 1.00 0.00 H new ATOM 0 HB2 CYS A 74 1.732 5.450 -0.307 1.00 0.00 H new ATOM 0 HB3 CYS A 74 1.322 3.749 -0.200 1.00 0.00 H new ATOM 1041 N VAL A 75 3.103 6.666 2.230 1.00 0.00 N ATOM 1042 CA VAL A 75 3.269 7.994 2.807 1.00 0.00 C ATOM 1043 C VAL A 75 3.521 9.037 1.724 1.00 0.00 C ATOM 1044 O VAL A 75 4.661 9.267 1.322 1.00 0.00 O ATOM 1045 CB VAL A 75 4.433 8.027 3.815 1.00 0.00 C ATOM 1046 CG1 VAL A 75 4.604 9.425 4.389 1.00 0.00 C ATOM 1047 CG2 VAL A 75 4.206 7.010 4.924 1.00 0.00 C ATOM 0 H VAL A 75 3.934 6.301 1.765 1.00 0.00 H new ATOM 0 HA VAL A 75 2.341 8.231 3.327 1.00 0.00 H new ATOM 0 HB VAL A 75 5.351 7.761 3.292 1.00 0.00 H new ATOM 0 HG11 VAL A 75 5.431 9.428 5.099 1.00 0.00 H new ATOM 0 HG12 VAL A 75 4.816 10.126 3.582 1.00 0.00 H new ATOM 0 HG13 VAL A 75 3.688 9.724 4.898 1.00 0.00 H new ATOM 0 HG21 VAL A 75 5.038 7.047 5.627 1.00 0.00 H new ATOM 0 HG22 VAL A 75 3.278 7.243 5.447 1.00 0.00 H new ATOM 0 HG23 VAL A 75 4.139 6.011 4.493 1.00 0.00 H new ATOM 1057 N ALA A 76 2.448 9.665 1.255 1.00 0.00 N ATOM 1058 CA ALA A 76 2.552 10.686 0.219 1.00 0.00 C ATOM 1059 C ALA A 76 3.062 12.002 0.795 1.00 0.00 C ATOM 1060 O ALA A 76 2.440 12.587 1.682 1.00 0.00 O ATOM 1061 CB ALA A 76 1.204 10.891 -0.457 1.00 0.00 C ATOM 0 H ALA A 76 1.497 9.485 1.576 1.00 0.00 H new ATOM 0 HA ALA A 76 3.271 10.342 -0.525 1.00 0.00 H new ATOM 0 HB1 ALA A 76 1.296 11.656 -1.228 1.00 0.00 H new ATOM 0 HB2 ALA A 76 0.879 9.955 -0.911 1.00 0.00 H new ATOM 0 HB3 ALA A 76 0.470 11.209 0.284 1.00 0.00 H new ATOM 1177 N GLU A 85 -0.383 9.782 5.459 1.00 0.00 N ATOM 1178 CA GLU A 85 -0.280 8.328 5.445 1.00 0.00 C ATOM 1179 C GLU A 85 -1.663 7.684 5.394 1.00 0.00 C ATOM 1180 O GLU A 85 -2.574 8.090 6.115 1.00 0.00 O ATOM 1181 CB GLU A 85 0.478 7.836 6.680 1.00 0.00 C ATOM 1182 CG GLU A 85 0.810 6.354 6.641 1.00 0.00 C ATOM 1183 CD GLU A 85 1.599 5.900 7.853 1.00 0.00 C ATOM 1184 OE1 GLU A 85 2.843 6.011 7.828 1.00 0.00 O ATOM 1185 OE2 GLU A 85 0.973 5.434 8.828 1.00 0.00 O ATOM 0 HA GLU A 85 0.270 8.038 4.550 1.00 0.00 H new ATOM 0 HB2 GLU A 85 1.403 8.404 6.778 1.00 0.00 H new ATOM 0 HB3 GLU A 85 -0.119 8.043 7.568 1.00 0.00 H new ATOM 0 HG2 GLU A 85 -0.115 5.780 6.578 1.00 0.00 H new ATOM 0 HG3 GLU A 85 1.381 6.137 5.738 1.00 0.00 H new ATOM 1192 N SER A 86 -1.810 6.679 4.537 1.00 0.00 N ATOM 1193 CA SER A 86 -3.082 5.982 4.388 1.00 0.00 C ATOM 1194 C SER A 86 -3.236 4.899 5.452 1.00 0.00 C ATOM 1195 O SER A 86 -2.306 4.620 6.208 1.00 0.00 O ATOM 1196 CB SER A 86 -3.188 5.362 2.994 1.00 0.00 C ATOM 1197 OG SER A 86 -2.476 4.139 2.924 1.00 0.00 O ATOM 0 H SER A 86 -1.064 6.329 3.935 1.00 0.00 H new ATOM 0 HA SER A 86 -3.884 6.709 4.516 1.00 0.00 H new ATOM 0 HB2 SER A 86 -4.236 5.191 2.747 1.00 0.00 H new ATOM 0 HB3 SER A 86 -2.796 6.058 2.252 1.00 0.00 H new ATOM 0 HG SER A 86 -1.808 4.190 2.208 1.00 0.00 H new ATOM 1203 N ARG A 87 -4.417 4.292 5.503 1.00 0.00 N ATOM 1204 CA ARG A 87 -4.694 3.240 6.473 1.00 0.00 C ATOM 1205 C ARG A 87 -3.630 2.149 6.411 1.00 0.00 C ATOM 1206 O ARG A 87 -2.918 2.018 5.416 1.00 0.00 O ATOM 1207 CB ARG A 87 -6.076 2.635 6.221 1.00 0.00 C ATOM 1208 CG ARG A 87 -7.221 3.604 6.470 1.00 0.00 C ATOM 1209 CD ARG A 87 -8.534 3.067 5.924 1.00 0.00 C ATOM 1210 NE ARG A 87 -8.478 2.846 4.482 1.00 0.00 N ATOM 1211 CZ ARG A 87 -8.070 1.710 3.928 1.00 0.00 C ATOM 1212 NH1 ARG A 87 -7.684 0.697 4.691 1.00 0.00 N ATOM 1213 NH2 ARG A 87 -8.047 1.585 2.607 1.00 0.00 N ATOM 0 H ARG A 87 -5.197 4.511 4.884 1.00 0.00 H new ATOM 0 HA ARG A 87 -4.676 3.685 7.468 1.00 0.00 H new ATOM 0 HB2 ARG A 87 -6.127 2.283 5.191 1.00 0.00 H new ATOM 0 HB3 ARG A 87 -6.204 1.763 6.862 1.00 0.00 H new ATOM 0 HG2 ARG A 87 -7.318 3.787 7.540 1.00 0.00 H new ATOM 0 HG3 ARG A 87 -6.996 4.563 6.002 1.00 0.00 H new ATOM 0 HD2 ARG A 87 -8.779 2.130 6.425 1.00 0.00 H new ATOM 0 HD3 ARG A 87 -9.336 3.769 6.152 1.00 0.00 H new ATOM 0 HE ARG A 87 -8.768 3.606 3.866 1.00 0.00 H new ATOM 0 HH11 ARG A 87 -7.700 0.789 5.707 1.00 0.00 H new ATOM 0 HH12 ARG A 87 -7.371 -0.174 4.262 1.00 0.00 H new ATOM 0 HH21 ARG A 87 -8.343 2.362 2.016 1.00 0.00 H new ATOM 0 HH22 ARG A 87 -7.733 0.712 2.183 1.00 0.00 H new ATOM 1227 N ALA A 88 -3.528 1.367 7.481 1.00 0.00 N ATOM 1228 CA ALA A 88 -2.552 0.287 7.548 1.00 0.00 C ATOM 1229 C ALA A 88 -3.126 -1.007 6.980 1.00 0.00 C ATOM 1230 O ALA A 88 -4.224 -1.425 7.348 1.00 0.00 O ATOM 1231 CB ALA A 88 -2.093 0.077 8.983 1.00 0.00 C ATOM 0 H ALA A 88 -4.110 1.462 8.313 1.00 0.00 H new ATOM 0 HA ALA A 88 -1.692 0.570 6.941 1.00 0.00 H new ATOM 0 HB1 ALA A 88 -1.364 -0.733 9.017 1.00 0.00 H new ATOM 0 HB2 ALA A 88 -1.635 0.993 9.356 1.00 0.00 H new ATOM 0 HB3 ALA A 88 -2.950 -0.180 9.605 1.00 0.00 H new ATOM 1237 N VAL A 89 -2.376 -1.637 6.081 1.00 0.00 N ATOM 1238 CA VAL A 89 -2.811 -2.884 5.463 1.00 0.00 C ATOM 1239 C VAL A 89 -1.957 -4.057 5.931 1.00 0.00 C ATOM 1240 O VAL A 89 -0.746 -4.082 5.712 1.00 0.00 O ATOM 1241 CB VAL A 89 -2.749 -2.800 3.926 1.00 0.00 C ATOM 1242 CG1 VAL A 89 -3.243 -4.095 3.300 1.00 0.00 C ATOM 1243 CG2 VAL A 89 -3.559 -1.613 3.425 1.00 0.00 C ATOM 0 H VAL A 89 -1.465 -1.305 5.765 1.00 0.00 H new ATOM 0 HA VAL A 89 -3.844 -3.045 5.770 1.00 0.00 H new ATOM 0 HB VAL A 89 -1.711 -2.654 3.629 1.00 0.00 H new ATOM 0 HG11 VAL A 89 -3.192 -4.017 2.214 1.00 0.00 H new ATOM 0 HG12 VAL A 89 -2.617 -4.923 3.634 1.00 0.00 H new ATOM 0 HG13 VAL A 89 -4.275 -4.275 3.603 1.00 0.00 H new ATOM 0 HG21 VAL A 89 -3.504 -1.568 2.337 1.00 0.00 H new ATOM 0 HG22 VAL A 89 -4.599 -1.727 3.732 1.00 0.00 H new ATOM 0 HG23 VAL A 89 -3.155 -0.693 3.847 1.00 0.00 H new ATOM 1253 N SER A 90 -2.596 -5.027 6.576 1.00 0.00 N ATOM 1254 CA SER A 90 -1.894 -6.202 7.079 1.00 0.00 C ATOM 1255 C SER A 90 -1.957 -7.345 6.070 1.00 0.00 C ATOM 1256 O SER A 90 -2.976 -8.026 5.950 1.00 0.00 O ATOM 1257 CB SER A 90 -2.495 -6.650 8.412 1.00 0.00 C ATOM 1258 OG SER A 90 -3.864 -6.986 8.267 1.00 0.00 O ATOM 0 H SER A 90 -3.599 -5.023 6.763 1.00 0.00 H new ATOM 0 HA SER A 90 -0.849 -5.932 7.233 1.00 0.00 H new ATOM 0 HB2 SER A 90 -1.944 -7.511 8.792 1.00 0.00 H new ATOM 0 HB3 SER A 90 -2.389 -5.853 9.148 1.00 0.00 H new ATOM 0 HG SER A 90 -3.998 -7.453 7.416 1.00 0.00 H new ATOM 1264 N ILE A 91 -0.861 -7.549 5.348 1.00 0.00 N ATOM 1265 CA ILE A 91 -0.790 -8.610 4.350 1.00 0.00 C ATOM 1266 C ILE A 91 -0.523 -9.962 5.003 1.00 0.00 C ATOM 1267 O ILE A 91 0.466 -10.134 5.716 1.00 0.00 O ATOM 1268 CB ILE A 91 0.308 -8.330 3.308 1.00 0.00 C ATOM 1269 CG1 ILE A 91 -0.057 -7.106 2.466 1.00 0.00 C ATOM 1270 CG2 ILE A 91 0.517 -9.547 2.419 1.00 0.00 C ATOM 1271 CD1 ILE A 91 -1.157 -7.369 1.462 1.00 0.00 C ATOM 0 H ILE A 91 -0.010 -6.994 5.435 1.00 0.00 H new ATOM 0 HA ILE A 91 -1.757 -8.636 3.848 1.00 0.00 H new ATOM 0 HB ILE A 91 1.241 -8.122 3.832 1.00 0.00 H new ATOM 0 HG12 ILE A 91 -0.367 -6.298 3.129 1.00 0.00 H new ATOM 0 HG13 ILE A 91 0.831 -6.761 1.937 1.00 0.00 H new ATOM 0 HG21 ILE A 91 1.296 -9.334 1.687 1.00 0.00 H new ATOM 0 HG22 ILE A 91 0.817 -10.398 3.031 1.00 0.00 H new ATOM 0 HG23 ILE A 91 -0.412 -9.783 1.901 1.00 0.00 H new ATOM 0 HD11 ILE A 91 -1.363 -6.457 0.901 1.00 0.00 H new ATOM 0 HD12 ILE A 91 -0.842 -8.155 0.775 1.00 0.00 H new ATOM 0 HD13 ILE A 91 -2.059 -7.685 1.985 1.00 0.00 H new ATOM 1283 N SER A 92 -1.410 -10.919 4.754 1.00 0.00 N ATOM 1284 CA SER A 92 -1.272 -12.256 5.319 1.00 0.00 C ATOM 1285 C SER A 92 -1.306 -13.316 4.222 1.00 0.00 C ATOM 1286 O SER A 92 -1.804 -13.071 3.122 1.00 0.00 O ATOM 1287 CB SER A 92 -2.384 -12.521 6.335 1.00 0.00 C ATOM 1288 OG SER A 92 -2.396 -11.531 7.348 1.00 0.00 O ATOM 0 H SER A 92 -2.233 -10.794 4.164 1.00 0.00 H new ATOM 0 HA SER A 92 -0.308 -12.312 5.824 1.00 0.00 H new ATOM 0 HB2 SER A 92 -3.348 -12.538 5.827 1.00 0.00 H new ATOM 0 HB3 SER A 92 -2.243 -13.504 6.785 1.00 0.00 H new ATOM 0 HG SER A 92 -3.117 -11.722 7.984 1.00 0.00 H new ATOM 1294 N ILE A 93 -0.775 -14.494 4.529 1.00 0.00 N ATOM 1295 CA ILE A 93 -0.745 -15.592 3.570 1.00 0.00 C ATOM 1296 C ILE A 93 -1.971 -16.487 3.722 1.00 0.00 C ATOM 1297 O ILE A 93 -2.334 -16.876 4.833 1.00 0.00 O ATOM 1298 CB ILE A 93 0.525 -16.448 3.733 1.00 0.00 C ATOM 1299 CG1 ILE A 93 1.774 -15.589 3.527 1.00 0.00 C ATOM 1300 CG2 ILE A 93 0.508 -17.612 2.754 1.00 0.00 C ATOM 1301 CD1 ILE A 93 3.050 -16.258 3.990 1.00 0.00 C ATOM 0 H ILE A 93 -0.359 -14.713 5.434 1.00 0.00 H new ATOM 0 HA ILE A 93 -0.745 -15.144 2.576 1.00 0.00 H new ATOM 0 HB ILE A 93 0.547 -16.851 4.745 1.00 0.00 H new ATOM 0 HG12 ILE A 93 1.865 -15.343 2.469 1.00 0.00 H new ATOM 0 HG13 ILE A 93 1.651 -14.648 4.064 1.00 0.00 H new ATOM 0 HG21 ILE A 93 1.412 -18.208 2.881 1.00 0.00 H new ATOM 0 HG22 ILE A 93 -0.366 -18.234 2.944 1.00 0.00 H new ATOM 0 HG23 ILE A 93 0.466 -17.229 1.734 1.00 0.00 H new ATOM 0 HD11 ILE A 93 3.895 -15.592 3.814 1.00 0.00 H new ATOM 0 HD12 ILE A 93 2.979 -16.480 5.055 1.00 0.00 H new ATOM 0 HD13 ILE A 93 3.197 -17.185 3.435 1.00 0.00 H new ATOM 1313 N ILE A 94 -2.602 -16.812 2.599 1.00 0.00 N ATOM 1314 CA ILE A 94 -3.785 -17.663 2.607 1.00 0.00 C ATOM 1315 C ILE A 94 -3.400 -19.139 2.575 1.00 0.00 C ATOM 1316 O ILE A 94 -2.487 -19.536 1.852 1.00 0.00 O ATOM 1317 CB ILE A 94 -4.707 -17.358 1.412 1.00 0.00 C ATOM 1318 CG1 ILE A 94 -5.095 -15.879 1.404 1.00 0.00 C ATOM 1319 CG2 ILE A 94 -5.947 -18.238 1.462 1.00 0.00 C ATOM 1320 CD1 ILE A 94 -5.796 -15.445 0.135 1.00 0.00 C ATOM 0 H ILE A 94 -2.314 -16.499 1.672 1.00 0.00 H new ATOM 0 HA ILE A 94 -4.321 -17.449 3.532 1.00 0.00 H new ATOM 0 HB ILE A 94 -4.168 -17.577 0.490 1.00 0.00 H new ATOM 0 HG12 ILE A 94 -5.745 -15.678 2.256 1.00 0.00 H new ATOM 0 HG13 ILE A 94 -4.197 -15.275 1.538 1.00 0.00 H new ATOM 0 HG21 ILE A 94 -6.589 -18.011 0.611 1.00 0.00 H new ATOM 0 HG22 ILE A 94 -5.651 -19.286 1.424 1.00 0.00 H new ATOM 0 HG23 ILE A 94 -6.491 -18.048 2.387 1.00 0.00 H new ATOM 0 HD11 ILE A 94 -6.042 -14.385 0.199 1.00 0.00 H new ATOM 0 HD12 ILE A 94 -5.140 -15.614 -0.719 1.00 0.00 H new ATOM 0 HD13 ILE A 94 -6.712 -16.023 0.009 1.00 0.00 H new ATOM 1332 N GLU A 95 -4.104 -19.946 3.362 1.00 0.00 N ATOM 1333 CA GLU A 95 -3.836 -21.378 3.422 1.00 0.00 C ATOM 1334 C GLU A 95 -4.460 -22.099 2.230 1.00 0.00 C ATOM 1335 O GLU A 95 -5.550 -21.760 1.768 1.00 0.00 O ATOM 1336 CB GLU A 95 -4.377 -21.966 4.727 1.00 0.00 C ATOM 1337 CG GLU A 95 -3.746 -21.366 5.972 1.00 0.00 C ATOM 1338 CD GLU A 95 -2.271 -21.693 6.095 1.00 0.00 C ATOM 1339 OE1 GLU A 95 -1.948 -22.846 6.452 1.00 0.00 O ATOM 1340 OE2 GLU A 95 -1.440 -20.798 5.836 1.00 0.00 O ATOM 0 H GLU A 95 -4.864 -19.633 3.966 1.00 0.00 H new ATOM 0 HA GLU A 95 -2.756 -21.521 3.387 1.00 0.00 H new ATOM 0 HB2 GLU A 95 -5.455 -21.812 4.766 1.00 0.00 H new ATOM 0 HB3 GLU A 95 -4.209 -23.043 4.728 1.00 0.00 H new ATOM 0 HG2 GLU A 95 -3.874 -20.284 5.954 1.00 0.00 H new ATOM 0 HG3 GLU A 95 -4.270 -21.734 6.854 1.00 0.00 H new