USER MOD reduce.3.24.130724 H: found=0, std=0, add=563, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 561 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 46 THR OG1 : rot -67:sc= 2.03 USER MOD Set 1.2: A 48 THR OG1 : rot -95:sc= 1.09 USER MOD Set 2.1: A 25 LYS NZ :NH3+ 163:sc= -0.649 (180deg=0) USER MOD Set 2.2: A 28 HIS : no HD1:sc= -3.48 K(o=-4.1,f=-17!) USER MOD Single : A 18 SER OG : rot 41:sc= 0.00227 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HE2:sc= -13.6! C(o=-14!,f=-19!) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 ASN : amide:sc= -0.133 K(o=-0.13,f=-1.2!) USER MOD Single : A 38 LYS NZ :NH3+ -127:sc= -0.905 (180deg=-1.67!) USER MOD Single : A 40 GLN :FLIP amide:sc= 0.952 F(o=-0.41,f=0.95) USER MOD Single : A 45 LYS NZ :NH3+ 167:sc= 0 (180deg=-0.0901) USER MOD Single : A 49 LYS NZ :NH3+ 168:sc=-0.00048 (180deg=-0.0806) USER MOD Single : A 51 GLN : amide:sc= -0.378 K(o=-0.38,f=-2.3) USER MOD Single : A 59 SER OG : rot 96:sc= 0.0301 USER MOD Single : A 60 ASN : amide:sc= 1.12 K(o=1.1,f=-0.78) USER MOD Single : A 61 GLN : amide:sc=-0.00353 X(o=-0.0035,f=0) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 THR OG1 : rot 160:sc= 0 USER MOD Single : A 67 THR OG1 : rot 180:sc= 0.339 USER MOD Single : A 68 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 73 LYS NZ :NH3+ -120:sc= 0.761 (180deg=-0.338) USER MOD Single : A 76 HIS : no HD1:sc= -0.201 X(o=-0.2,f=-0.049) USER MOD Single : A 82 SER OG : rot -87:sc= 0.294 USER MOD Single : A 85 GLN : amide:sc= -0.774 K(o=-0.77,f=-3.3!) USER MOD ----------------------------------------------------------------- ATOM 214 N ALA A 17 11.987 -7.603 -3.358 1.00 0.00 N ATOM 215 CA ALA A 17 10.873 -7.711 -4.292 1.00 0.00 C ATOM 216 C ALA A 17 10.113 -6.394 -4.395 1.00 0.00 C ATOM 217 O ALA A 17 10.333 -5.475 -3.606 1.00 0.00 O ATOM 218 CB ALA A 17 9.936 -8.833 -3.868 1.00 0.00 C ATOM 0 HA ALA A 17 11.278 -7.944 -5.277 1.00 0.00 H new ATOM 0 HB1 ALA A 17 9.109 -8.902 -4.574 1.00 0.00 H new ATOM 0 HB2 ALA A 17 10.481 -9.777 -3.854 1.00 0.00 H new ATOM 0 HB3 ALA A 17 9.546 -8.624 -2.872 1.00 0.00 H new ATOM 224 N SER A 18 9.219 -6.307 -5.375 1.00 0.00 N ATOM 225 CA SER A 18 8.429 -5.099 -5.584 1.00 0.00 C ATOM 226 C SER A 18 7.043 -5.443 -6.122 1.00 0.00 C ATOM 227 O SER A 18 6.911 -6.099 -7.155 1.00 0.00 O ATOM 228 CB SER A 18 9.146 -4.158 -6.555 1.00 0.00 C ATOM 229 OG SER A 18 9.716 -4.875 -7.635 1.00 0.00 O ATOM 0 H SER A 18 9.024 -7.058 -6.037 1.00 0.00 H new ATOM 0 HA SER A 18 8.313 -4.599 -4.623 1.00 0.00 H new ATOM 0 HB2 SER A 18 8.441 -3.419 -6.937 1.00 0.00 H new ATOM 0 HB3 SER A 18 9.926 -3.611 -6.026 1.00 0.00 H new ATOM 0 HG SER A 18 9.092 -5.571 -7.931 1.00 0.00 H new ATOM 235 N ALA A 19 6.012 -4.994 -5.413 1.00 0.00 N ATOM 236 CA ALA A 19 4.636 -5.252 -5.819 1.00 0.00 C ATOM 237 C ALA A 19 3.868 -3.948 -6.009 1.00 0.00 C ATOM 238 O ALA A 19 4.350 -2.872 -5.656 1.00 0.00 O ATOM 239 CB ALA A 19 3.939 -6.132 -4.792 1.00 0.00 C ATOM 0 H ALA A 19 6.104 -4.450 -4.555 1.00 0.00 H new ATOM 0 HA ALA A 19 4.656 -5.775 -6.775 1.00 0.00 H new ATOM 0 HB1 ALA A 19 2.912 -6.317 -5.108 1.00 0.00 H new ATOM 0 HB2 ALA A 19 4.469 -7.081 -4.707 1.00 0.00 H new ATOM 0 HB3 ALA A 19 3.936 -5.630 -3.825 1.00 0.00 H new ATOM 245 N THR A 20 2.668 -4.051 -6.573 1.00 0.00 N ATOM 246 CA THR A 20 1.833 -2.881 -6.812 1.00 0.00 C ATOM 247 C THR A 20 0.371 -3.172 -6.489 1.00 0.00 C ATOM 248 O THR A 20 -0.097 -4.300 -6.648 1.00 0.00 O ATOM 249 CB THR A 20 1.938 -2.406 -8.273 1.00 0.00 C ATOM 250 OG1 THR A 20 2.094 -3.532 -9.145 1.00 0.00 O ATOM 251 CG2 THR A 20 3.112 -1.455 -8.449 1.00 0.00 C ATOM 0 H THR A 20 2.253 -4.933 -6.873 1.00 0.00 H new ATOM 0 HA THR A 20 2.198 -2.093 -6.153 1.00 0.00 H new ATOM 0 HB THR A 20 1.020 -1.876 -8.527 1.00 0.00 H new ATOM 0 HG1 THR A 20 2.158 -3.221 -10.072 1.00 0.00 H new ATOM 0 HG21 THR A 20 3.166 -1.133 -9.489 1.00 0.00 H new ATOM 0 HG22 THR A 20 2.975 -0.585 -7.806 1.00 0.00 H new ATOM 0 HG23 THR A 20 4.037 -1.965 -8.178 1.00 0.00 H new ATOM 259 N VAL A 21 -0.345 -2.149 -6.035 1.00 0.00 N ATOM 260 CA VAL A 21 -1.754 -2.295 -5.691 1.00 0.00 C ATOM 261 C VAL A 21 -2.614 -1.305 -6.466 1.00 0.00 C ATOM 262 O VAL A 21 -2.609 -0.107 -6.182 1.00 0.00 O ATOM 263 CB VAL A 21 -1.988 -2.091 -4.182 1.00 0.00 C ATOM 264 CG1 VAL A 21 -1.416 -0.755 -3.729 1.00 0.00 C ATOM 265 CG2 VAL A 21 -3.470 -2.183 -3.856 1.00 0.00 C ATOM 0 H VAL A 21 0.028 -1.210 -5.897 1.00 0.00 H new ATOM 0 HA VAL A 21 -2.042 -3.311 -5.961 1.00 0.00 H new ATOM 0 HB VAL A 21 -1.471 -2.883 -3.641 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -1.590 -0.628 -2.661 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -0.344 -0.732 -3.927 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -1.903 0.053 -4.275 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -3.617 -2.037 -2.786 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -4.012 -1.413 -4.405 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -3.845 -3.165 -4.143 1.00 0.00 H new ATOM 275 N ALA A 22 -3.355 -1.812 -7.446 1.00 0.00 N ATOM 276 CA ALA A 22 -4.222 -0.972 -8.262 1.00 0.00 C ATOM 277 C ALA A 22 -5.339 -0.359 -7.423 1.00 0.00 C ATOM 278 O ALA A 22 -6.170 -1.074 -6.862 1.00 0.00 O ATOM 279 CB ALA A 22 -4.807 -1.778 -9.413 1.00 0.00 C ATOM 0 H ALA A 22 -3.372 -2.801 -7.694 1.00 0.00 H new ATOM 0 HA ALA A 22 -3.620 -0.160 -8.670 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -5.453 -1.138 -10.014 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -3.999 -2.164 -10.034 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -5.389 -2.610 -9.016 1.00 0.00 H new ATOM 285 N ILE A 23 -5.352 0.967 -7.341 1.00 0.00 N ATOM 286 CA ILE A 23 -6.367 1.675 -6.571 1.00 0.00 C ATOM 287 C ILE A 23 -6.751 2.988 -7.244 1.00 0.00 C ATOM 288 O ILE A 23 -5.990 3.560 -8.025 1.00 0.00 O ATOM 289 CB ILE A 23 -5.883 1.968 -5.138 1.00 0.00 C ATOM 290 CG1 ILE A 23 -4.417 2.406 -5.151 1.00 0.00 C ATOM 291 CG2 ILE A 23 -6.067 0.742 -4.256 1.00 0.00 C ATOM 292 CD1 ILE A 23 -3.966 3.045 -3.855 1.00 0.00 C ATOM 0 H ILE A 23 -4.671 1.573 -7.799 1.00 0.00 H new ATOM 0 HA ILE A 23 -7.240 1.024 -6.525 1.00 0.00 H new ATOM 0 HB ILE A 23 -6.482 2.781 -4.727 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -3.789 1.539 -5.357 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -4.264 3.112 -5.967 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -5.721 0.965 -3.247 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -7.122 0.471 -4.226 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -5.490 -0.089 -4.663 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -2.917 3.331 -3.936 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -4.569 3.931 -3.657 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -4.086 2.334 -3.038 1.00 0.00 H new ATOM 304 N PRO A 24 -7.960 3.480 -6.935 1.00 0.00 N ATOM 305 CA PRO A 24 -8.473 4.733 -7.497 1.00 0.00 C ATOM 306 C PRO A 24 -7.731 5.954 -6.963 1.00 0.00 C ATOM 307 O PRO A 24 -7.222 5.943 -5.842 1.00 0.00 O ATOM 308 CB PRO A 24 -9.935 4.754 -7.042 1.00 0.00 C ATOM 309 CG PRO A 24 -9.959 3.918 -5.809 1.00 0.00 C ATOM 310 CD PRO A 24 -8.919 2.851 -6.011 1.00 0.00 C ATOM 0 HA PRO A 24 -8.349 4.776 -8.579 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -10.272 5.770 -6.838 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -10.594 4.348 -7.809 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -9.736 4.518 -4.927 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -10.944 3.478 -5.655 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -8.445 2.569 -5.071 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -9.350 1.944 -6.435 1.00 0.00 H new ATOM 318 N LYS A 25 -7.675 7.006 -7.773 1.00 0.00 N ATOM 319 CA LYS A 25 -6.996 8.236 -7.382 1.00 0.00 C ATOM 320 C LYS A 25 -7.602 8.809 -6.105 1.00 0.00 C ATOM 321 O LYS A 25 -6.987 9.638 -5.433 1.00 0.00 O ATOM 322 CB LYS A 25 -7.083 9.270 -8.508 1.00 0.00 C ATOM 323 CG LYS A 25 -5.893 10.213 -8.560 1.00 0.00 C ATOM 324 CD LYS A 25 -4.774 9.652 -9.421 1.00 0.00 C ATOM 325 CE LYS A 25 -3.410 10.124 -8.939 1.00 0.00 C ATOM 326 NZ LYS A 25 -2.951 9.365 -7.744 1.00 0.00 N ATOM 0 H LYS A 25 -8.091 7.032 -8.704 1.00 0.00 H new ATOM 0 HA LYS A 25 -5.949 8.000 -7.193 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -7.166 8.750 -9.462 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -7.994 9.855 -8.384 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -6.209 11.178 -8.956 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -5.523 10.389 -7.550 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -4.811 8.563 -9.403 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -4.921 9.959 -10.457 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -2.682 10.011 -9.742 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -3.457 11.186 -8.698 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -1.928 9.501 -7.618 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -3.452 9.709 -6.900 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -3.152 8.353 -7.877 1.00 0.00 H new ATOM 340 N GLU A 26 -8.810 8.361 -5.776 1.00 0.00 N ATOM 341 CA GLU A 26 -9.496 8.831 -4.577 1.00 0.00 C ATOM 342 C GLU A 26 -8.947 8.142 -3.331 1.00 0.00 C ATOM 343 O GLU A 26 -9.094 8.644 -2.216 1.00 0.00 O ATOM 344 CB GLU A 26 -11.001 8.577 -4.694 1.00 0.00 C ATOM 345 CG GLU A 26 -11.390 7.121 -4.491 1.00 0.00 C ATOM 346 CD GLU A 26 -12.774 6.965 -3.893 1.00 0.00 C ATOM 347 OE1 GLU A 26 -13.092 7.698 -2.933 1.00 0.00 O ATOM 348 OE2 GLU A 26 -13.539 6.109 -4.385 1.00 0.00 O ATOM 0 H GLU A 26 -9.333 7.675 -6.321 1.00 0.00 H new ATOM 0 HA GLU A 26 -9.321 9.903 -4.484 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -11.523 9.190 -3.959 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -11.340 8.901 -5.678 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -11.351 6.602 -5.449 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -10.660 6.641 -3.839 1.00 0.00 H new ATOM 355 N HIS A 27 -8.316 6.990 -3.528 1.00 0.00 N ATOM 356 CA HIS A 27 -7.745 6.232 -2.421 1.00 0.00 C ATOM 357 C HIS A 27 -6.266 6.560 -2.244 1.00 0.00 C ATOM 358 O HIS A 27 -5.652 6.189 -1.242 1.00 0.00 O ATOM 359 CB HIS A 27 -7.922 4.732 -2.657 1.00 0.00 C ATOM 360 CG HIS A 27 -9.348 4.280 -2.595 1.00 0.00 C ATOM 361 ND1 HIS A 27 -9.758 3.023 -2.988 1.00 0.00 N ATOM 362 CD2 HIS A 27 -10.464 4.925 -2.182 1.00 0.00 C ATOM 363 CE1 HIS A 27 -11.063 2.915 -2.821 1.00 0.00 C ATOM 364 NE2 HIS A 27 -11.517 4.055 -2.332 1.00 0.00 N ATOM 0 H HIS A 27 -8.187 6.560 -4.444 1.00 0.00 H new ATOM 0 HA HIS A 27 -8.273 6.513 -1.510 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -7.510 4.475 -3.633 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -7.343 4.185 -1.913 1.00 0.00 H new ATOM 0 HD1 HIS A 27 -9.148 2.291 -3.351 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -10.517 5.936 -1.805 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -11.658 2.043 -3.046 1.00 0.00 H new ATOM 372 N HIS A 28 -5.697 7.256 -3.223 1.00 0.00 N ATOM 373 CA HIS A 28 -4.289 7.635 -3.176 1.00 0.00 C ATOM 374 C HIS A 28 -4.049 8.702 -2.114 1.00 0.00 C ATOM 375 O HIS A 28 -2.989 8.742 -1.488 1.00 0.00 O ATOM 376 CB HIS A 28 -3.830 8.144 -4.542 1.00 0.00 C ATOM 377 CG HIS A 28 -3.447 7.051 -5.491 1.00 0.00 C ATOM 378 ND1 HIS A 28 -2.358 7.133 -6.334 1.00 0.00 N ATOM 379 CD2 HIS A 28 -4.014 5.846 -5.729 1.00 0.00 C ATOM 380 CE1 HIS A 28 -2.274 6.025 -7.050 1.00 0.00 C ATOM 381 NE2 HIS A 28 -3.267 5.228 -6.701 1.00 0.00 N ATOM 0 H HIS A 28 -6.190 7.569 -4.059 1.00 0.00 H new ATOM 0 HA HIS A 28 -3.709 6.750 -2.914 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -4.629 8.737 -4.987 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -2.978 8.810 -4.405 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -4.892 5.445 -5.244 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -1.521 5.809 -7.794 1.00 0.00 H new ATOM 0 HE2 HIS A 28 -3.450 4.303 -7.090 1.00 0.00 H new ATOM 389 N ARG A 29 -5.039 9.566 -1.915 1.00 0.00 N ATOM 390 CA ARG A 29 -4.934 10.635 -0.930 1.00 0.00 C ATOM 391 C ARG A 29 -5.134 10.095 0.484 1.00 0.00 C ATOM 392 O ARG A 29 -4.597 10.638 1.449 1.00 0.00 O ATOM 393 CB ARG A 29 -5.966 11.727 -1.220 1.00 0.00 C ATOM 394 CG ARG A 29 -7.404 11.242 -1.148 1.00 0.00 C ATOM 395 CD ARG A 29 -8.388 12.397 -1.247 1.00 0.00 C ATOM 396 NE ARG A 29 -8.720 12.716 -2.632 1.00 0.00 N ATOM 397 CZ ARG A 29 -7.974 13.499 -3.405 1.00 0.00 C ATOM 398 NH1 ARG A 29 -6.861 14.037 -2.930 1.00 0.00 N ATOM 399 NH2 ARG A 29 -8.343 13.743 -4.656 1.00 0.00 N ATOM 0 H ARG A 29 -5.923 9.546 -2.423 1.00 0.00 H new ATOM 0 HA ARG A 29 -3.933 11.061 -0.999 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -5.830 12.541 -0.508 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -5.779 12.137 -2.213 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -7.591 10.533 -1.955 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -7.562 10.707 -0.211 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -9.299 12.144 -0.705 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -7.964 13.277 -0.764 1.00 0.00 H new ATOM 0 HE ARG A 29 -9.571 12.316 -3.028 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -6.574 13.851 -1.969 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -6.290 14.637 -3.525 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -9.199 13.330 -5.025 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -7.770 14.344 -5.249 1.00 0.00 H new ATOM 413 N PHE A 30 -5.910 9.022 0.597 1.00 0.00 N ATOM 414 CA PHE A 30 -6.182 8.408 1.891 1.00 0.00 C ATOM 415 C PHE A 30 -4.964 7.639 2.394 1.00 0.00 C ATOM 416 O PHE A 30 -4.929 7.191 3.541 1.00 0.00 O ATOM 417 CB PHE A 30 -7.386 7.470 1.792 1.00 0.00 C ATOM 418 CG PHE A 30 -8.706 8.189 1.771 1.00 0.00 C ATOM 419 CD1 PHE A 30 -8.986 9.179 2.699 1.00 0.00 C ATOM 420 CD2 PHE A 30 -9.665 7.875 0.821 1.00 0.00 C ATOM 421 CE1 PHE A 30 -10.199 9.842 2.681 1.00 0.00 C ATOM 422 CE2 PHE A 30 -10.880 8.535 0.799 1.00 0.00 C ATOM 423 CZ PHE A 30 -11.147 9.519 1.731 1.00 0.00 C ATOM 0 H PHE A 30 -6.362 8.560 -0.192 1.00 0.00 H new ATOM 0 HA PHE A 30 -6.408 9.203 2.602 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -7.294 6.868 0.888 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -7.370 6.781 2.636 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -8.248 9.436 3.445 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -9.461 7.107 0.090 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -10.405 10.612 3.410 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -11.619 8.281 0.054 1.00 0.00 H new ATOM 0 HZ PHE A 30 -12.096 10.035 1.716 1.00 0.00 H new ATOM 433 N VAL A 31 -3.967 7.489 1.529 1.00 0.00 N ATOM 434 CA VAL A 31 -2.747 6.774 1.885 1.00 0.00 C ATOM 435 C VAL A 31 -1.606 7.744 2.171 1.00 0.00 C ATOM 436 O VAL A 31 -0.679 7.424 2.916 1.00 0.00 O ATOM 437 CB VAL A 31 -2.316 5.807 0.766 1.00 0.00 C ATOM 438 CG1 VAL A 31 -1.043 5.072 1.156 1.00 0.00 C ATOM 439 CG2 VAL A 31 -3.434 4.825 0.451 1.00 0.00 C ATOM 0 H VAL A 31 -3.980 7.853 0.576 1.00 0.00 H new ATOM 0 HA VAL A 31 -2.967 6.200 2.785 1.00 0.00 H new ATOM 0 HB VAL A 31 -2.110 6.388 -0.133 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -0.754 4.394 0.353 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -0.244 5.794 1.326 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -1.217 4.501 2.068 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -3.112 4.149 -0.342 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -3.674 4.248 1.344 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -4.318 5.373 0.124 1.00 0.00 H new ATOM 449 N ILE A 32 -1.680 8.928 1.574 1.00 0.00 N ATOM 450 CA ILE A 32 -0.654 9.946 1.766 1.00 0.00 C ATOM 451 C ILE A 32 -0.907 10.747 3.039 1.00 0.00 C ATOM 452 O ILE A 32 0.025 11.082 3.769 1.00 0.00 O ATOM 453 CB ILE A 32 -0.587 10.912 0.569 1.00 0.00 C ATOM 454 CG1 ILE A 32 -0.321 10.138 -0.724 1.00 0.00 C ATOM 455 CG2 ILE A 32 0.490 11.962 0.795 1.00 0.00 C ATOM 456 CD1 ILE A 32 -0.619 10.934 -1.976 1.00 0.00 C ATOM 0 H ILE A 32 -2.440 9.207 0.953 1.00 0.00 H new ATOM 0 HA ILE A 32 0.298 9.422 1.852 1.00 0.00 H new ATOM 0 HB ILE A 32 -1.547 11.419 0.476 1.00 0.00 H new ATOM 0 HG12 ILE A 32 0.723 9.824 -0.742 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -0.926 9.232 -0.727 1.00 0.00 H new ATOM 0 HG21 ILE A 32 0.525 12.637 -0.060 1.00 0.00 H new ATOM 0 HG22 ILE A 32 0.261 12.530 1.697 1.00 0.00 H new ATOM 0 HG23 ILE A 32 1.457 11.472 0.910 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -0.408 10.324 -2.854 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -1.669 11.225 -1.981 1.00 0.00 H new ATOM 0 HD13 ILE A 32 0.005 11.827 -1.996 1.00 0.00 H new ATOM 468 N GLY A 33 -2.175 11.051 3.298 1.00 0.00 N ATOM 469 CA GLY A 33 -2.528 11.810 4.484 1.00 0.00 C ATOM 470 C GLY A 33 -3.170 13.142 4.150 1.00 0.00 C ATOM 471 O GLY A 33 -3.035 13.642 3.033 1.00 0.00 O ATOM 0 H GLY A 33 -2.964 10.786 2.708 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -3.213 11.223 5.096 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -1.633 11.981 5.082 1.00 0.00 H new ATOM 475 N LYS A 34 -3.871 13.719 5.120 1.00 0.00 N ATOM 476 CA LYS A 34 -4.538 15.001 4.924 1.00 0.00 C ATOM 477 C LYS A 34 -3.548 16.061 4.448 1.00 0.00 C ATOM 478 O LYS A 34 -3.837 16.820 3.525 1.00 0.00 O ATOM 479 CB LYS A 34 -5.203 15.456 6.226 1.00 0.00 C ATOM 480 CG LYS A 34 -4.233 15.602 7.386 1.00 0.00 C ATOM 481 CD LYS A 34 -4.939 16.077 8.645 1.00 0.00 C ATOM 482 CE LYS A 34 -3.944 16.486 9.721 1.00 0.00 C ATOM 483 NZ LYS A 34 -4.496 17.540 10.615 1.00 0.00 N ATOM 0 H LYS A 34 -3.992 13.319 6.050 1.00 0.00 H new ATOM 0 HA LYS A 34 -5.303 14.873 4.158 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -5.699 16.411 6.056 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -5.977 14.739 6.499 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -3.748 14.645 7.579 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -3.448 16.309 7.119 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -5.585 16.922 8.405 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -5.582 15.283 9.025 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -3.671 15.613 10.314 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -3.030 16.850 9.251 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -3.788 17.791 11.334 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -4.733 18.383 10.053 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -5.354 17.184 11.083 1.00 0.00 H new ATOM 497 N ASN A 35 -2.383 16.104 5.085 1.00 0.00 N ATOM 498 CA ASN A 35 -1.351 17.070 4.725 1.00 0.00 C ATOM 499 C ASN A 35 -0.153 16.375 4.086 1.00 0.00 C ATOM 500 O ASN A 35 0.573 16.971 3.293 1.00 0.00 O ATOM 501 CB ASN A 35 -0.902 17.853 5.961 1.00 0.00 C ATOM 502 CG ASN A 35 -1.785 19.055 6.236 1.00 0.00 C ATOM 503 OD1 ASN A 35 -2.277 19.703 5.313 1.00 0.00 O ATOM 504 ND2 ASN A 35 -1.989 19.358 7.513 1.00 0.00 N ATOM 0 H ASN A 35 -2.130 15.482 5.853 1.00 0.00 H new ATOM 0 HA ASN A 35 -1.775 17.763 3.999 1.00 0.00 H new ATOM 0 HB2 ASN A 35 -0.910 17.193 6.829 1.00 0.00 H new ATOM 0 HB3 ASN A 35 0.127 18.185 5.823 1.00 0.00 H new ATOM 0 HD21 ASN A 35 -2.574 20.156 7.761 1.00 0.00 H new ATOM 0 HD22 ASN A 35 -1.561 18.793 8.246 1.00 0.00 H new ATOM 511 N GLY A 36 0.046 15.108 4.438 1.00 0.00 N ATOM 512 CA GLY A 36 1.156 14.351 3.890 1.00 0.00 C ATOM 513 C GLY A 36 2.009 13.711 4.967 1.00 0.00 C ATOM 514 O GLY A 36 3.232 13.852 4.966 1.00 0.00 O ATOM 0 H GLY A 36 -0.542 14.593 5.093 1.00 0.00 H new ATOM 0 HA2 GLY A 36 0.771 13.576 3.227 1.00 0.00 H new ATOM 0 HA3 GLY A 36 1.777 15.010 3.283 1.00 0.00 H new ATOM 518 N GLU A 37 1.362 13.006 5.891 1.00 0.00 N ATOM 519 CA GLU A 37 2.070 12.343 6.980 1.00 0.00 C ATOM 520 C GLU A 37 1.765 10.848 6.998 1.00 0.00 C ATOM 521 O GLU A 37 2.554 10.047 7.498 1.00 0.00 O ATOM 522 CB GLU A 37 1.687 12.970 8.322 1.00 0.00 C ATOM 523 CG GLU A 37 0.189 13.002 8.573 1.00 0.00 C ATOM 524 CD GLU A 37 -0.155 13.034 10.050 1.00 0.00 C ATOM 525 OE1 GLU A 37 0.008 11.992 10.719 1.00 0.00 O ATOM 526 OE2 GLU A 37 -0.588 14.099 10.536 1.00 0.00 O ATOM 0 H GLU A 37 0.350 12.880 5.907 1.00 0.00 H new ATOM 0 HA GLU A 37 3.140 12.475 6.817 1.00 0.00 H new ATOM 0 HB2 GLU A 37 2.170 12.413 9.125 1.00 0.00 H new ATOM 0 HB3 GLU A 37 2.075 13.988 8.362 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -0.239 13.878 8.085 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -0.271 12.126 8.116 1.00 0.00 H new ATOM 533 N LYS A 38 0.613 10.480 6.448 1.00 0.00 N ATOM 534 CA LYS A 38 0.200 9.082 6.399 1.00 0.00 C ATOM 535 C LYS A 38 1.254 8.228 5.701 1.00 0.00 C ATOM 536 O LYS A 38 1.742 7.245 6.260 1.00 0.00 O ATOM 537 CB LYS A 38 -1.142 8.949 5.675 1.00 0.00 C ATOM 538 CG LYS A 38 -1.959 7.751 6.125 1.00 0.00 C ATOM 539 CD LYS A 38 -1.102 6.501 6.239 1.00 0.00 C ATOM 540 CE LYS A 38 -1.937 5.285 6.610 1.00 0.00 C ATOM 541 NZ LYS A 38 -2.977 4.993 5.586 1.00 0.00 N ATOM 0 H LYS A 38 -0.052 11.131 6.030 1.00 0.00 H new ATOM 0 HA LYS A 38 0.089 8.726 7.423 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -1.724 9.856 5.836 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -0.961 8.873 4.603 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -2.420 7.966 7.089 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -2.768 7.575 5.416 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -0.594 6.319 5.292 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -0.329 6.656 6.991 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -1.286 4.418 6.724 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -2.415 5.453 7.575 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -3.907 4.926 6.046 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -2.994 5.757 4.881 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -2.757 4.092 5.115 1.00 0.00 H new ATOM 555 N LEU A 39 1.602 8.610 4.477 1.00 0.00 N ATOM 556 CA LEU A 39 2.600 7.880 3.703 1.00 0.00 C ATOM 557 C LEU A 39 3.899 7.735 4.488 1.00 0.00 C ATOM 558 O LEU A 39 4.513 6.668 4.497 1.00 0.00 O ATOM 559 CB LEU A 39 2.868 8.596 2.377 1.00 0.00 C ATOM 560 CG LEU A 39 4.191 8.258 1.689 1.00 0.00 C ATOM 561 CD1 LEU A 39 4.107 6.901 1.007 1.00 0.00 C ATOM 562 CD2 LEU A 39 4.560 9.340 0.683 1.00 0.00 C ATOM 0 H LEU A 39 1.208 9.421 3.999 1.00 0.00 H new ATOM 0 HA LEU A 39 2.209 6.883 3.499 1.00 0.00 H new ATOM 0 HB2 LEU A 39 2.054 8.363 1.690 1.00 0.00 H new ATOM 0 HB3 LEU A 39 2.838 9.671 2.555 1.00 0.00 H new ATOM 0 HG LEU A 39 4.972 8.213 2.448 1.00 0.00 H new ATOM 0 HD11 LEU A 39 5.058 6.678 0.523 1.00 0.00 H new ATOM 0 HD12 LEU A 39 3.889 6.133 1.750 1.00 0.00 H new ATOM 0 HD13 LEU A 39 3.314 6.918 0.259 1.00 0.00 H new ATOM 0 HD21 LEU A 39 5.504 9.083 0.203 1.00 0.00 H new ATOM 0 HD22 LEU A 39 3.778 9.417 -0.072 1.00 0.00 H new ATOM 0 HD23 LEU A 39 4.663 10.295 1.197 1.00 0.00 H new ATOM 574 N GLN A 40 4.311 8.814 5.146 1.00 0.00 N ATOM 575 CA GLN A 40 5.537 8.806 5.935 1.00 0.00 C ATOM 576 C GLN A 40 5.513 7.681 6.965 1.00 0.00 C ATOM 577 O GLN A 40 6.346 6.776 6.930 1.00 0.00 O ATOM 578 CB GLN A 40 5.727 10.152 6.636 1.00 0.00 C ATOM 579 CG GLN A 40 5.538 11.348 5.717 1.00 0.00 C ATOM 580 CD GLN A 40 6.241 12.591 6.226 1.00 0.00 C ATOM 581 OE1 GLN A 40 7.527 12.462 6.530 1.00 0.00 O flip ATOM 582 NE2 GLN A 40 5.633 13.656 6.345 1.00 0.00 N flip ATOM 0 H GLN A 40 3.814 9.705 5.148 1.00 0.00 H new ATOM 0 HA GLN A 40 6.374 8.637 5.258 1.00 0.00 H new ATOM 0 HB2 GLN A 40 5.021 10.225 7.463 1.00 0.00 H new ATOM 0 HB3 GLN A 40 6.727 10.190 7.067 1.00 0.00 H new ATOM 0 HG2 GLN A 40 5.916 11.102 4.725 1.00 0.00 H new ATOM 0 HG3 GLN A 40 4.473 11.555 5.611 1.00 0.00 H new ATOM 0 HE21 GLN A 40 4.644 13.709 6.099 1.00 0.00 H new ATOM 0 HE22 GLN A 40 6.118 14.485 6.689 1.00 0.00 H new ATOM 591 N ASP A 41 4.554 7.746 7.882 1.00 0.00 N ATOM 592 CA ASP A 41 4.422 6.733 8.922 1.00 0.00 C ATOM 593 C ASP A 41 4.462 5.330 8.323 1.00 0.00 C ATOM 594 O ASP A 41 5.013 4.405 8.921 1.00 0.00 O ATOM 595 CB ASP A 41 3.116 6.932 9.695 1.00 0.00 C ATOM 596 CG ASP A 41 3.158 6.305 11.074 1.00 0.00 C ATOM 597 OD1 ASP A 41 4.159 6.512 11.791 1.00 0.00 O ATOM 598 OD2 ASP A 41 2.189 5.605 11.437 1.00 0.00 O ATOM 0 H ASP A 41 3.857 8.489 7.926 1.00 0.00 H new ATOM 0 HA ASP A 41 5.262 6.841 9.608 1.00 0.00 H new ATOM 0 HB2 ASP A 41 2.913 7.999 9.790 1.00 0.00 H new ATOM 0 HB3 ASP A 41 2.292 6.500 9.128 1.00 0.00 H new ATOM 603 N LEU A 42 3.877 5.180 7.141 1.00 0.00 N ATOM 604 CA LEU A 42 3.846 3.890 6.461 1.00 0.00 C ATOM 605 C LEU A 42 5.244 3.477 6.012 1.00 0.00 C ATOM 606 O LEU A 42 5.731 2.406 6.372 1.00 0.00 O ATOM 607 CB LEU A 42 2.908 3.949 5.255 1.00 0.00 C ATOM 608 CG LEU A 42 1.444 3.595 5.525 1.00 0.00 C ATOM 609 CD1 LEU A 42 0.623 3.711 4.251 1.00 0.00 C ATOM 610 CD2 LEU A 42 1.333 2.193 6.108 1.00 0.00 C ATOM 0 H LEU A 42 3.417 5.936 6.633 1.00 0.00 H new ATOM 0 HA LEU A 42 3.476 3.145 7.165 1.00 0.00 H new ATOM 0 HB2 LEU A 42 2.947 4.956 4.839 1.00 0.00 H new ATOM 0 HB3 LEU A 42 3.289 3.273 4.490 1.00 0.00 H new ATOM 0 HG LEU A 42 1.048 4.302 6.253 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -0.415 3.455 4.463 1.00 0.00 H new ATOM 0 HD12 LEU A 42 0.676 4.733 3.876 1.00 0.00 H new ATOM 0 HD13 LEU A 42 1.019 3.028 3.500 1.00 0.00 H new ATOM 0 HD21 LEU A 42 0.285 1.958 6.294 1.00 0.00 H new ATOM 0 HD22 LEU A 42 1.747 1.472 5.403 1.00 0.00 H new ATOM 0 HD23 LEU A 42 1.887 2.144 7.045 1.00 0.00 H new ATOM 622 N GLU A 43 5.885 4.336 5.226 1.00 0.00 N ATOM 623 CA GLU A 43 7.228 4.061 4.729 1.00 0.00 C ATOM 624 C GLU A 43 8.148 3.622 5.864 1.00 0.00 C ATOM 625 O GLU A 43 9.135 2.919 5.642 1.00 0.00 O ATOM 626 CB GLU A 43 7.805 5.300 4.040 1.00 0.00 C ATOM 627 CG GLU A 43 7.435 5.406 2.570 1.00 0.00 C ATOM 628 CD GLU A 43 7.964 6.673 1.926 1.00 0.00 C ATOM 629 OE1 GLU A 43 7.973 7.723 2.601 1.00 0.00 O ATOM 630 OE2 GLU A 43 8.370 6.613 0.746 1.00 0.00 O ATOM 0 H GLU A 43 5.496 5.228 4.920 1.00 0.00 H new ATOM 0 HA GLU A 43 7.161 3.250 4.004 1.00 0.00 H new ATOM 0 HB2 GLU A 43 7.454 6.191 4.560 1.00 0.00 H new ATOM 0 HB3 GLU A 43 8.891 5.284 4.133 1.00 0.00 H new ATOM 0 HG2 GLU A 43 7.828 4.540 2.037 1.00 0.00 H new ATOM 0 HG3 GLU A 43 6.350 5.377 2.469 1.00 0.00 H new ATOM 637 N LEU A 44 7.820 4.042 7.081 1.00 0.00 N ATOM 638 CA LEU A 44 8.616 3.693 8.252 1.00 0.00 C ATOM 639 C LEU A 44 8.137 2.381 8.865 1.00 0.00 C ATOM 640 O LEU A 44 8.869 1.391 8.890 1.00 0.00 O ATOM 641 CB LEU A 44 8.544 4.811 9.293 1.00 0.00 C ATOM 642 CG LEU A 44 9.444 6.022 9.040 1.00 0.00 C ATOM 643 CD1 LEU A 44 8.937 7.233 9.808 1.00 0.00 C ATOM 644 CD2 LEU A 44 10.882 5.708 9.426 1.00 0.00 C ATOM 0 H LEU A 44 7.008 4.625 7.282 1.00 0.00 H new ATOM 0 HA LEU A 44 9.651 3.567 7.933 1.00 0.00 H new ATOM 0 HB2 LEU A 44 7.512 5.157 9.355 1.00 0.00 H new ATOM 0 HB3 LEU A 44 8.798 4.391 10.266 1.00 0.00 H new ATOM 0 HG LEU A 44 9.417 6.254 7.975 1.00 0.00 H new ATOM 0 HD11 LEU A 44 9.589 8.085 9.616 1.00 0.00 H new ATOM 0 HD12 LEU A 44 7.924 7.471 9.484 1.00 0.00 H new ATOM 0 HD13 LEU A 44 8.934 7.012 10.875 1.00 0.00 H new ATOM 0 HD21 LEU A 44 11.508 6.581 9.239 1.00 0.00 H new ATOM 0 HD22 LEU A 44 10.927 5.449 10.484 1.00 0.00 H new ATOM 0 HD23 LEU A 44 11.243 4.869 8.832 1.00 0.00 H new ATOM 656 N LYS A 45 6.903 2.379 9.356 1.00 0.00 N ATOM 657 CA LYS A 45 6.323 1.188 9.966 1.00 0.00 C ATOM 658 C LYS A 45 6.576 -0.044 9.103 1.00 0.00 C ATOM 659 O LYS A 45 6.823 -1.136 9.615 1.00 0.00 O ATOM 660 CB LYS A 45 4.820 1.377 10.176 1.00 0.00 C ATOM 661 CG LYS A 45 4.152 0.210 10.883 1.00 0.00 C ATOM 662 CD LYS A 45 2.738 0.556 11.316 1.00 0.00 C ATOM 663 CE LYS A 45 1.770 0.518 10.144 1.00 0.00 C ATOM 664 NZ LYS A 45 1.473 -0.876 9.714 1.00 0.00 N ATOM 0 H LYS A 45 6.284 3.190 9.344 1.00 0.00 H new ATOM 0 HA LYS A 45 6.802 1.037 10.933 1.00 0.00 H new ATOM 0 HB2 LYS A 45 4.654 2.285 10.756 1.00 0.00 H new ATOM 0 HB3 LYS A 45 4.342 1.526 9.208 1.00 0.00 H new ATOM 0 HG2 LYS A 45 4.129 -0.654 10.219 1.00 0.00 H new ATOM 0 HG3 LYS A 45 4.741 -0.074 11.755 1.00 0.00 H new ATOM 0 HD2 LYS A 45 2.410 -0.145 12.083 1.00 0.00 H new ATOM 0 HD3 LYS A 45 2.727 1.549 11.766 1.00 0.00 H new ATOM 0 HE2 LYS A 45 0.842 1.017 10.423 1.00 0.00 H new ATOM 0 HE3 LYS A 45 2.192 1.074 9.307 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 0.655 -0.874 9.072 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 2.299 -1.271 9.221 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 1.257 -1.458 10.548 1.00 0.00 H new ATOM 678 N THR A 46 6.515 0.139 7.786 1.00 0.00 N ATOM 679 CA THR A 46 6.737 -0.956 6.852 1.00 0.00 C ATOM 680 C THR A 46 8.170 -0.952 6.331 1.00 0.00 C ATOM 681 O THR A 46 8.637 -1.941 5.766 1.00 0.00 O ATOM 682 CB THR A 46 5.768 -0.880 5.657 1.00 0.00 C ATOM 683 OG1 THR A 46 6.187 0.147 4.751 1.00 0.00 O ATOM 684 CG2 THR A 46 4.349 -0.601 6.127 1.00 0.00 C ATOM 0 H THR A 46 6.314 1.036 7.344 1.00 0.00 H new ATOM 0 HA THR A 46 6.555 -1.881 7.400 1.00 0.00 H new ATOM 0 HB THR A 46 5.781 -1.843 5.146 1.00 0.00 H new ATOM 0 HG1 THR A 46 6.085 1.023 5.179 1.00 0.00 H new ATOM 0 HG21 THR A 46 3.683 -0.552 5.265 1.00 0.00 H new ATOM 0 HG22 THR A 46 4.022 -1.400 6.793 1.00 0.00 H new ATOM 0 HG23 THR A 46 4.323 0.349 6.660 1.00 0.00 H new ATOM 692 N ALA A 47 8.862 0.165 6.525 1.00 0.00 N ATOM 693 CA ALA A 47 10.243 0.296 6.077 1.00 0.00 C ATOM 694 C ALA A 47 10.368 -0.010 4.588 1.00 0.00 C ATOM 695 O ALA A 47 11.383 -0.540 4.135 1.00 0.00 O ATOM 696 CB ALA A 47 11.148 -0.621 6.884 1.00 0.00 C ATOM 0 H ALA A 47 8.489 0.993 6.990 1.00 0.00 H new ATOM 0 HA ALA A 47 10.555 1.328 6.236 1.00 0.00 H new ATOM 0 HB1 ALA A 47 12.176 -0.513 6.539 1.00 0.00 H new ATOM 0 HB2 ALA A 47 11.089 -0.354 7.939 1.00 0.00 H new ATOM 0 HB3 ALA A 47 10.828 -1.655 6.753 1.00 0.00 H new ATOM 702 N THR A 48 9.329 0.326 3.829 1.00 0.00 N ATOM 703 CA THR A 48 9.322 0.086 2.392 1.00 0.00 C ATOM 704 C THR A 48 9.450 1.391 1.616 1.00 0.00 C ATOM 705 O THR A 48 9.431 2.476 2.197 1.00 0.00 O ATOM 706 CB THR A 48 8.037 -0.638 1.949 1.00 0.00 C ATOM 707 OG1 THR A 48 6.888 0.122 2.339 1.00 0.00 O ATOM 708 CG2 THR A 48 7.961 -2.029 2.561 1.00 0.00 C ATOM 0 H THR A 48 8.481 0.766 4.187 1.00 0.00 H new ATOM 0 HA THR A 48 10.181 -0.549 2.174 1.00 0.00 H new ATOM 0 HB THR A 48 8.057 -0.736 0.864 1.00 0.00 H new ATOM 0 HG1 THR A 48 6.555 -0.207 3.200 1.00 0.00 H new ATOM 0 HG21 THR A 48 7.045 -2.521 2.234 1.00 0.00 H new ATOM 0 HG22 THR A 48 8.822 -2.615 2.240 1.00 0.00 H new ATOM 0 HG23 THR A 48 7.961 -1.949 3.648 1.00 0.00 H new ATOM 716 N LYS A 49 9.579 1.280 0.298 1.00 0.00 N ATOM 717 CA LYS A 49 9.708 2.452 -0.561 1.00 0.00 C ATOM 718 C LYS A 49 8.455 2.646 -1.407 1.00 0.00 C ATOM 719 O LYS A 49 8.410 2.238 -2.568 1.00 0.00 O ATOM 720 CB LYS A 49 10.933 2.314 -1.467 1.00 0.00 C ATOM 721 CG LYS A 49 11.310 3.600 -2.183 1.00 0.00 C ATOM 722 CD LYS A 49 12.028 4.564 -1.255 1.00 0.00 C ATOM 723 CE LYS A 49 13.494 4.191 -1.091 1.00 0.00 C ATOM 724 NZ LYS A 49 14.291 4.529 -2.303 1.00 0.00 N ATOM 0 H LYS A 49 9.597 0.390 -0.199 1.00 0.00 H new ATOM 0 HA LYS A 49 9.833 3.327 0.077 1.00 0.00 H new ATOM 0 HB2 LYS A 49 11.781 1.979 -0.869 1.00 0.00 H new ATOM 0 HB3 LYS A 49 10.740 1.539 -2.208 1.00 0.00 H new ATOM 0 HG2 LYS A 49 11.949 3.369 -3.035 1.00 0.00 H new ATOM 0 HG3 LYS A 49 10.412 4.075 -2.578 1.00 0.00 H new ATOM 0 HD2 LYS A 49 11.951 5.577 -1.650 1.00 0.00 H new ATOM 0 HD3 LYS A 49 11.540 4.564 -0.280 1.00 0.00 H new ATOM 0 HE2 LYS A 49 13.907 4.712 -0.228 1.00 0.00 H new ATOM 0 HE3 LYS A 49 13.577 3.123 -0.888 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 15.305 4.452 -2.084 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 14.051 3.870 -3.071 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 14.074 5.501 -2.601 1.00 0.00 H new ATOM 738 N ILE A 50 7.440 3.272 -0.820 1.00 0.00 N ATOM 739 CA ILE A 50 6.188 3.522 -1.522 1.00 0.00 C ATOM 740 C ILE A 50 6.357 4.611 -2.577 1.00 0.00 C ATOM 741 O ILE A 50 6.976 5.643 -2.323 1.00 0.00 O ATOM 742 CB ILE A 50 5.070 3.938 -0.548 1.00 0.00 C ATOM 743 CG1 ILE A 50 4.872 2.863 0.523 1.00 0.00 C ATOM 744 CG2 ILE A 50 3.773 4.184 -1.305 1.00 0.00 C ATOM 745 CD1 ILE A 50 4.024 3.321 1.689 1.00 0.00 C ATOM 0 H ILE A 50 7.461 3.615 0.140 1.00 0.00 H new ATOM 0 HA ILE A 50 5.907 2.588 -2.008 1.00 0.00 H new ATOM 0 HB ILE A 50 5.363 4.866 -0.056 1.00 0.00 H new ATOM 0 HG12 ILE A 50 4.407 1.989 0.067 1.00 0.00 H new ATOM 0 HG13 ILE A 50 5.847 2.548 0.895 1.00 0.00 H new ATOM 0 HG21 ILE A 50 2.992 4.477 -0.603 1.00 0.00 H new ATOM 0 HG22 ILE A 50 3.923 4.980 -2.035 1.00 0.00 H new ATOM 0 HG23 ILE A 50 3.474 3.271 -1.820 1.00 0.00 H new ATOM 0 HD11 ILE A 50 3.926 2.508 2.409 1.00 0.00 H new ATOM 0 HD12 ILE A 50 4.498 4.177 2.170 1.00 0.00 H new ATOM 0 HD13 ILE A 50 3.036 3.609 1.330 1.00 0.00 H new ATOM 757 N GLN A 51 5.802 4.371 -3.760 1.00 0.00 N ATOM 758 CA GLN A 51 5.891 5.332 -4.854 1.00 0.00 C ATOM 759 C GLN A 51 4.523 5.561 -5.490 1.00 0.00 C ATOM 760 O GLN A 51 4.002 4.694 -6.192 1.00 0.00 O ATOM 761 CB GLN A 51 6.882 4.843 -5.910 1.00 0.00 C ATOM 762 CG GLN A 51 7.578 5.970 -6.659 1.00 0.00 C ATOM 763 CD GLN A 51 8.532 6.752 -5.779 1.00 0.00 C ATOM 764 OE1 GLN A 51 8.633 6.503 -4.577 1.00 0.00 O ATOM 765 NE2 GLN A 51 9.240 7.706 -6.374 1.00 0.00 N ATOM 0 H GLN A 51 5.286 3.520 -3.986 1.00 0.00 H new ATOM 0 HA GLN A 51 6.244 6.279 -4.445 1.00 0.00 H new ATOM 0 HB2 GLN A 51 7.635 4.219 -5.429 1.00 0.00 H new ATOM 0 HB3 GLN A 51 6.355 4.212 -6.626 1.00 0.00 H new ATOM 0 HG2 GLN A 51 8.127 5.555 -7.504 1.00 0.00 H new ATOM 0 HG3 GLN A 51 6.828 6.647 -7.067 1.00 0.00 H new ATOM 0 HE21 GLN A 51 9.125 7.879 -7.373 1.00 0.00 H new ATOM 0 HE22 GLN A 51 9.899 8.266 -5.832 1.00 0.00 H new ATOM 774 N ILE A 52 3.948 6.732 -5.239 1.00 0.00 N ATOM 775 CA ILE A 52 2.642 7.074 -5.788 1.00 0.00 C ATOM 776 C ILE A 52 2.780 7.903 -7.060 1.00 0.00 C ATOM 777 O ILE A 52 3.608 8.810 -7.152 1.00 0.00 O ATOM 778 CB ILE A 52 1.790 7.854 -4.770 1.00 0.00 C ATOM 779 CG1 ILE A 52 1.599 7.031 -3.494 1.00 0.00 C ATOM 780 CG2 ILE A 52 0.444 8.222 -5.376 1.00 0.00 C ATOM 781 CD1 ILE A 52 1.236 7.865 -2.286 1.00 0.00 C ATOM 0 H ILE A 52 4.366 7.460 -4.659 1.00 0.00 H new ATOM 0 HA ILE A 52 2.143 6.134 -6.023 1.00 0.00 H new ATOM 0 HB ILE A 52 2.313 8.774 -4.511 1.00 0.00 H new ATOM 0 HG12 ILE A 52 0.817 6.291 -3.663 1.00 0.00 H new ATOM 0 HG13 ILE A 52 2.517 6.483 -3.284 1.00 0.00 H new ATOM 0 HG21 ILE A 52 -0.146 8.773 -4.644 1.00 0.00 H new ATOM 0 HG22 ILE A 52 0.600 8.843 -6.258 1.00 0.00 H new ATOM 0 HG23 ILE A 52 -0.087 7.314 -5.661 1.00 0.00 H new ATOM 0 HD11 ILE A 52 1.116 7.216 -1.418 1.00 0.00 H new ATOM 0 HD12 ILE A 52 2.028 8.588 -2.092 1.00 0.00 H new ATOM 0 HD13 ILE A 52 0.302 8.393 -2.476 1.00 0.00 H new ATOM 793 N PRO A 53 1.949 7.589 -8.065 1.00 0.00 N ATOM 794 CA PRO A 53 1.959 8.296 -9.350 1.00 0.00 C ATOM 795 C PRO A 53 1.432 9.721 -9.231 1.00 0.00 C ATOM 796 O PRO A 53 0.734 10.058 -8.273 1.00 0.00 O ATOM 797 CB PRO A 53 1.026 7.452 -10.224 1.00 0.00 C ATOM 798 CG PRO A 53 0.119 6.769 -9.260 1.00 0.00 C ATOM 799 CD PRO A 53 0.938 6.520 -8.025 1.00 0.00 C ATOM 0 HA PRO A 53 2.967 8.399 -9.752 1.00 0.00 H new ATOM 0 HB2 PRO A 53 0.466 8.075 -10.921 1.00 0.00 H new ATOM 0 HB3 PRO A 53 1.586 6.731 -10.820 1.00 0.00 H new ATOM 0 HG2 PRO A 53 -0.749 7.389 -9.034 1.00 0.00 H new ATOM 0 HG3 PRO A 53 -0.257 5.833 -9.674 1.00 0.00 H new ATOM 0 HD2 PRO A 53 0.330 6.575 -7.122 1.00 0.00 H new ATOM 0 HD3 PRO A 53 1.397 5.532 -8.040 1.00 0.00 H new ATOM 807 N ARG A 54 1.769 10.555 -10.209 1.00 0.00 N ATOM 808 CA ARG A 54 1.330 11.946 -10.212 1.00 0.00 C ATOM 809 C ARG A 54 -0.157 12.046 -10.538 1.00 0.00 C ATOM 810 O ARG A 54 -0.744 11.155 -11.153 1.00 0.00 O ATOM 811 CB ARG A 54 2.141 12.755 -11.227 1.00 0.00 C ATOM 812 CG ARG A 54 3.541 13.103 -10.748 1.00 0.00 C ATOM 813 CD ARG A 54 4.435 13.526 -11.905 1.00 0.00 C ATOM 814 NE ARG A 54 5.806 13.779 -11.471 1.00 0.00 N ATOM 815 CZ ARG A 54 6.796 14.084 -12.303 1.00 0.00 C ATOM 816 NH1 ARG A 54 6.566 14.175 -13.606 1.00 0.00 N ATOM 817 NH2 ARG A 54 8.017 14.300 -11.832 1.00 0.00 N ATOM 0 H ARG A 54 2.344 10.292 -11.009 1.00 0.00 H new ATOM 0 HA ARG A 54 1.494 12.356 -9.215 1.00 0.00 H new ATOM 0 HB2 ARG A 54 2.214 12.189 -12.155 1.00 0.00 H new ATOM 0 HB3 ARG A 54 1.605 13.676 -11.457 1.00 0.00 H new ATOM 0 HG2 ARG A 54 3.487 13.908 -10.015 1.00 0.00 H new ATOM 0 HG3 ARG A 54 3.979 12.242 -10.244 1.00 0.00 H new ATOM 0 HD2 ARG A 54 4.434 12.747 -12.668 1.00 0.00 H new ATOM 0 HD3 ARG A 54 4.029 14.426 -12.367 1.00 0.00 H new ATOM 0 HE ARG A 54 6.015 13.718 -10.475 1.00 0.00 H new ATOM 0 HH11 ARG A 54 5.628 14.011 -13.971 1.00 0.00 H new ATOM 0 HH12 ARG A 54 7.327 14.409 -14.243 1.00 0.00 H new ATOM 0 HH21 ARG A 54 8.197 14.232 -10.830 1.00 0.00 H new ATOM 0 HH22 ARG A 54 8.776 14.534 -12.472 1.00 0.00 H new ATOM 831 N PRO A 55 -0.782 13.155 -10.116 1.00 0.00 N ATOM 832 CA PRO A 55 -2.209 13.397 -10.351 1.00 0.00 C ATOM 833 C PRO A 55 -2.517 13.664 -11.820 1.00 0.00 C ATOM 834 O PRO A 55 -3.672 13.605 -12.243 1.00 0.00 O ATOM 835 CB PRO A 55 -2.501 14.642 -9.508 1.00 0.00 C ATOM 836 CG PRO A 55 -1.188 15.340 -9.396 1.00 0.00 C ATOM 837 CD PRO A 55 -0.144 14.257 -9.378 1.00 0.00 C ATOM 0 HA PRO A 55 -2.818 12.533 -10.085 1.00 0.00 H new ATOM 0 HB2 PRO A 55 -3.248 15.277 -9.985 1.00 0.00 H new ATOM 0 HB3 PRO A 55 -2.891 14.373 -8.527 1.00 0.00 H new ATOM 0 HG2 PRO A 55 -1.033 16.017 -10.236 1.00 0.00 H new ATOM 0 HG3 PRO A 55 -1.142 15.942 -8.488 1.00 0.00 H new ATOM 0 HD2 PRO A 55 0.779 14.581 -9.859 1.00 0.00 H new ATOM 0 HD3 PRO A 55 0.113 13.963 -8.360 1.00 0.00 H new ATOM 845 N ASP A 56 -1.477 13.959 -12.594 1.00 0.00 N ATOM 846 CA ASP A 56 -1.638 14.234 -14.017 1.00 0.00 C ATOM 847 C ASP A 56 -1.396 12.975 -14.844 1.00 0.00 C ATOM 848 O ASP A 56 -1.769 12.910 -16.016 1.00 0.00 O ATOM 849 CB ASP A 56 -0.675 15.339 -14.455 1.00 0.00 C ATOM 850 CG ASP A 56 -1.177 16.723 -14.090 1.00 0.00 C ATOM 851 OD1 ASP A 56 -0.949 17.151 -12.940 1.00 0.00 O ATOM 852 OD2 ASP A 56 -1.798 17.376 -14.955 1.00 0.00 O ATOM 0 H ASP A 56 -0.515 14.014 -12.260 1.00 0.00 H new ATOM 0 HA ASP A 56 -2.662 14.566 -14.185 1.00 0.00 H new ATOM 0 HB2 ASP A 56 0.297 15.174 -13.991 1.00 0.00 H new ATOM 0 HB3 ASP A 56 -0.527 15.282 -15.533 1.00 0.00 H new ATOM 857 N ASP A 57 -0.772 11.979 -14.227 1.00 0.00 N ATOM 858 CA ASP A 57 -0.482 10.721 -14.906 1.00 0.00 C ATOM 859 C ASP A 57 -1.655 9.753 -14.782 1.00 0.00 C ATOM 860 O ASP A 57 -2.302 9.653 -13.739 1.00 0.00 O ATOM 861 CB ASP A 57 0.784 10.085 -14.329 1.00 0.00 C ATOM 862 CG ASP A 57 1.499 9.203 -15.333 1.00 0.00 C ATOM 863 OD1 ASP A 57 2.340 9.729 -16.091 1.00 0.00 O ATOM 864 OD2 ASP A 57 1.216 7.986 -15.362 1.00 0.00 O ATOM 0 H ASP A 57 -0.457 12.017 -13.258 1.00 0.00 H new ATOM 0 HA ASP A 57 -0.322 10.936 -15.963 1.00 0.00 H new ATOM 0 HB2 ASP A 57 1.461 10.871 -13.993 1.00 0.00 H new ATOM 0 HB3 ASP A 57 0.522 9.493 -13.452 1.00 0.00 H new ATOM 869 N PRO A 58 -1.938 9.023 -15.871 1.00 0.00 N ATOM 870 CA PRO A 58 -3.033 8.050 -15.909 1.00 0.00 C ATOM 871 C PRO A 58 -2.754 6.828 -15.041 1.00 0.00 C ATOM 872 O PRO A 58 -3.547 5.887 -15.005 1.00 0.00 O ATOM 873 CB PRO A 58 -3.104 7.653 -17.386 1.00 0.00 C ATOM 874 CG PRO A 58 -1.733 7.905 -17.912 1.00 0.00 C ATOM 875 CD PRO A 58 -1.208 9.090 -17.148 1.00 0.00 C ATOM 0 HA PRO A 58 -3.962 8.467 -15.521 1.00 0.00 H new ATOM 0 HB2 PRO A 58 -3.386 6.607 -17.502 1.00 0.00 H new ATOM 0 HB3 PRO A 58 -3.848 8.245 -17.920 1.00 0.00 H new ATOM 0 HG2 PRO A 58 -1.094 7.034 -17.769 1.00 0.00 H new ATOM 0 HG3 PRO A 58 -1.757 8.110 -18.982 1.00 0.00 H new ATOM 0 HD2 PRO A 58 -0.130 9.026 -16.999 1.00 0.00 H new ATOM 0 HD3 PRO A 58 -1.402 10.025 -17.673 1.00 0.00 H new ATOM 883 N SER A 59 -1.623 6.849 -14.344 1.00 0.00 N ATOM 884 CA SER A 59 -1.238 5.740 -13.479 1.00 0.00 C ATOM 885 C SER A 59 -1.808 5.922 -12.076 1.00 0.00 C ATOM 886 O SER A 59 -1.562 6.934 -11.420 1.00 0.00 O ATOM 887 CB SER A 59 0.286 5.623 -13.411 1.00 0.00 C ATOM 888 OG SER A 59 0.803 5.000 -14.574 1.00 0.00 O ATOM 0 H SER A 59 -0.957 7.622 -14.361 1.00 0.00 H new ATOM 0 HA SER A 59 -1.647 4.823 -13.903 1.00 0.00 H new ATOM 0 HB2 SER A 59 0.725 6.614 -13.300 1.00 0.00 H new ATOM 0 HB3 SER A 59 0.571 5.048 -12.530 1.00 0.00 H new ATOM 0 HG SER A 59 1.087 5.686 -15.214 1.00 0.00 H new ATOM 894 N ASN A 60 -2.574 4.934 -11.621 1.00 0.00 N ATOM 895 CA ASN A 60 -3.180 4.985 -10.296 1.00 0.00 C ATOM 896 C ASN A 60 -2.829 3.738 -9.489 1.00 0.00 C ATOM 897 O ASN A 60 -3.576 3.334 -8.599 1.00 0.00 O ATOM 898 CB ASN A 60 -4.700 5.119 -10.413 1.00 0.00 C ATOM 899 CG ASN A 60 -5.304 4.070 -11.327 1.00 0.00 C ATOM 900 OD1 ASN A 60 -5.126 4.115 -12.544 1.00 0.00 O ATOM 901 ND2 ASN A 60 -6.022 3.119 -10.742 1.00 0.00 N ATOM 0 H ASN A 60 -2.789 4.089 -12.151 1.00 0.00 H new ATOM 0 HA ASN A 60 -2.784 5.857 -9.775 1.00 0.00 H new ATOM 0 HB2 ASN A 60 -5.147 5.035 -9.422 1.00 0.00 H new ATOM 0 HB3 ASN A 60 -4.947 6.111 -10.790 1.00 0.00 H new ATOM 0 HD21 ASN A 60 -6.453 2.386 -11.305 1.00 0.00 H new ATOM 0 HD22 ASN A 60 -6.143 3.121 -9.729 1.00 0.00 H new ATOM 908 N GLN A 61 -1.688 3.137 -9.807 1.00 0.00 N ATOM 909 CA GLN A 61 -1.237 1.937 -9.111 1.00 0.00 C ATOM 910 C GLN A 61 -0.025 2.237 -8.236 1.00 0.00 C ATOM 911 O GLN A 61 1.026 2.645 -8.734 1.00 0.00 O ATOM 912 CB GLN A 61 -0.896 0.837 -10.117 1.00 0.00 C ATOM 913 CG GLN A 61 0.139 1.255 -11.149 1.00 0.00 C ATOM 914 CD GLN A 61 0.212 0.300 -12.323 1.00 0.00 C ATOM 915 OE1 GLN A 61 0.137 0.712 -13.481 1.00 0.00 O ATOM 916 NE2 GLN A 61 0.360 -0.988 -12.030 1.00 0.00 N ATOM 0 H GLN A 61 -1.059 3.461 -10.542 1.00 0.00 H new ATOM 0 HA GLN A 61 -2.048 1.594 -8.469 1.00 0.00 H new ATOM 0 HB2 GLN A 61 -0.527 -0.035 -9.578 1.00 0.00 H new ATOM 0 HB3 GLN A 61 -1.807 0.532 -10.632 1.00 0.00 H new ATOM 0 HG2 GLN A 61 -0.100 2.254 -11.513 1.00 0.00 H new ATOM 0 HG3 GLN A 61 1.118 1.315 -10.673 1.00 0.00 H new ATOM 0 HE21 GLN A 61 0.418 -1.286 -11.056 1.00 0.00 H new ATOM 0 HE22 GLN A 61 0.416 -1.678 -12.779 1.00 0.00 H new ATOM 925 N ILE A 62 -0.176 2.035 -6.932 1.00 0.00 N ATOM 926 CA ILE A 62 0.907 2.284 -5.990 1.00 0.00 C ATOM 927 C ILE A 62 1.975 1.200 -6.082 1.00 0.00 C ATOM 928 O ILE A 62 1.679 0.042 -6.380 1.00 0.00 O ATOM 929 CB ILE A 62 0.387 2.353 -4.541 1.00 0.00 C ATOM 930 CG1 ILE A 62 -0.327 3.684 -4.296 1.00 0.00 C ATOM 931 CG2 ILE A 62 1.535 2.173 -3.558 1.00 0.00 C ATOM 932 CD1 ILE A 62 -1.011 3.763 -2.949 1.00 0.00 C ATOM 0 H ILE A 62 -1.039 1.699 -6.504 1.00 0.00 H new ATOM 0 HA ILE A 62 1.344 3.246 -6.258 1.00 0.00 H new ATOM 0 HB ILE A 62 -0.328 1.545 -4.387 1.00 0.00 H new ATOM 0 HG12 ILE A 62 0.397 4.495 -4.375 1.00 0.00 H new ATOM 0 HG13 ILE A 62 -1.068 3.840 -5.080 1.00 0.00 H new ATOM 0 HG21 ILE A 62 1.153 2.224 -2.539 1.00 0.00 H new ATOM 0 HG22 ILE A 62 2.005 1.203 -3.721 1.00 0.00 H new ATOM 0 HG23 ILE A 62 2.271 2.963 -3.709 1.00 0.00 H new ATOM 0 HD11 ILE A 62 -1.496 4.733 -2.844 1.00 0.00 H new ATOM 0 HD12 ILE A 62 -1.759 2.973 -2.874 1.00 0.00 H new ATOM 0 HD13 ILE A 62 -0.272 3.639 -2.158 1.00 0.00 H new ATOM 944 N LYS A 63 3.222 1.583 -5.825 1.00 0.00 N ATOM 945 CA LYS A 63 4.336 0.645 -5.876 1.00 0.00 C ATOM 946 C LYS A 63 4.970 0.476 -4.499 1.00 0.00 C ATOM 947 O LYS A 63 5.209 1.456 -3.791 1.00 0.00 O ATOM 948 CB LYS A 63 5.389 1.126 -6.878 1.00 0.00 C ATOM 949 CG LYS A 63 6.595 0.208 -6.981 1.00 0.00 C ATOM 950 CD LYS A 63 7.851 0.977 -7.354 1.00 0.00 C ATOM 951 CE LYS A 63 8.933 0.052 -7.889 1.00 0.00 C ATOM 952 NZ LYS A 63 9.827 0.746 -8.857 1.00 0.00 N ATOM 0 H LYS A 63 3.485 2.537 -5.579 1.00 0.00 H new ATOM 0 HA LYS A 63 3.949 -0.321 -6.199 1.00 0.00 H new ATOM 0 HB2 LYS A 63 4.928 1.218 -7.861 1.00 0.00 H new ATOM 0 HB3 LYS A 63 5.725 2.122 -6.589 1.00 0.00 H new ATOM 0 HG2 LYS A 63 6.748 -0.301 -6.029 1.00 0.00 H new ATOM 0 HG3 LYS A 63 6.404 -0.563 -7.728 1.00 0.00 H new ATOM 0 HD2 LYS A 63 7.609 1.728 -8.106 1.00 0.00 H new ATOM 0 HD3 LYS A 63 8.226 1.510 -6.480 1.00 0.00 H new ATOM 0 HE2 LYS A 63 9.525 -0.332 -7.059 1.00 0.00 H new ATOM 0 HE3 LYS A 63 8.469 -0.807 -8.374 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 10.551 0.082 -9.199 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 9.266 1.091 -9.662 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 10.289 1.551 -8.387 1.00 0.00 H new ATOM 966 N ILE A 64 5.241 -0.769 -4.125 1.00 0.00 N ATOM 967 CA ILE A 64 5.849 -1.064 -2.834 1.00 0.00 C ATOM 968 C ILE A 64 7.084 -1.944 -2.996 1.00 0.00 C ATOM 969 O ILE A 64 7.028 -3.003 -3.621 1.00 0.00 O ATOM 970 CB ILE A 64 4.854 -1.763 -1.890 1.00 0.00 C ATOM 971 CG1 ILE A 64 3.818 -2.548 -2.696 1.00 0.00 C ATOM 972 CG2 ILE A 64 4.172 -0.744 -0.989 1.00 0.00 C ATOM 973 CD1 ILE A 64 2.877 -3.366 -1.839 1.00 0.00 C ATOM 0 H ILE A 64 5.049 -1.591 -4.698 1.00 0.00 H new ATOM 0 HA ILE A 64 6.141 -0.109 -2.397 1.00 0.00 H new ATOM 0 HB ILE A 64 5.404 -2.463 -1.261 1.00 0.00 H new ATOM 0 HG12 ILE A 64 3.235 -1.851 -3.298 1.00 0.00 H new ATOM 0 HG13 ILE A 64 4.336 -3.212 -3.388 1.00 0.00 H new ATOM 0 HG21 ILE A 64 3.472 -1.254 -0.328 1.00 0.00 H new ATOM 0 HG22 ILE A 64 4.923 -0.226 -0.392 1.00 0.00 H new ATOM 0 HG23 ILE A 64 3.632 -0.021 -1.601 1.00 0.00 H new ATOM 0 HD11 ILE A 64 2.170 -3.896 -2.478 1.00 0.00 H new ATOM 0 HD12 ILE A 64 3.450 -4.087 -1.256 1.00 0.00 H new ATOM 0 HD13 ILE A 64 2.332 -2.705 -1.165 1.00 0.00 H new ATOM 985 N THR A 65 8.201 -1.499 -2.427 1.00 0.00 N ATOM 986 CA THR A 65 9.449 -2.246 -2.507 1.00 0.00 C ATOM 987 C THR A 65 10.073 -2.423 -1.127 1.00 0.00 C ATOM 988 O THR A 65 10.086 -1.498 -0.316 1.00 0.00 O ATOM 989 CB THR A 65 10.464 -1.546 -3.429 1.00 0.00 C ATOM 990 OG1 THR A 65 9.810 -1.090 -4.620 1.00 0.00 O ATOM 991 CG2 THR A 65 11.600 -2.488 -3.798 1.00 0.00 C ATOM 0 H THR A 65 8.266 -0.625 -1.906 1.00 0.00 H new ATOM 0 HA THR A 65 9.206 -3.224 -2.922 1.00 0.00 H new ATOM 0 HB THR A 65 10.880 -0.693 -2.893 1.00 0.00 H new ATOM 0 HG1 THR A 65 10.350 -0.389 -5.042 1.00 0.00 H new ATOM 0 HG21 THR A 65 12.304 -1.971 -4.450 1.00 0.00 H new ATOM 0 HG22 THR A 65 12.114 -2.811 -2.892 1.00 0.00 H new ATOM 0 HG23 THR A 65 11.197 -3.358 -4.317 1.00 0.00 H new ATOM 999 N GLY A 66 10.591 -3.620 -0.866 1.00 0.00 N ATOM 1000 CA GLY A 66 11.209 -3.896 0.418 1.00 0.00 C ATOM 1001 C GLY A 66 11.243 -5.378 0.737 1.00 0.00 C ATOM 1002 O GLY A 66 11.265 -6.216 -0.165 1.00 0.00 O ATOM 0 H GLY A 66 10.594 -4.403 -1.520 1.00 0.00 H new ATOM 0 HA2 GLY A 66 12.226 -3.503 0.421 1.00 0.00 H new ATOM 0 HA3 GLY A 66 10.662 -3.371 1.201 1.00 0.00 H new ATOM 1006 N THR A 67 11.251 -5.703 2.026 1.00 0.00 N ATOM 1007 CA THR A 67 11.285 -7.093 2.463 1.00 0.00 C ATOM 1008 C THR A 67 9.895 -7.716 2.426 1.00 0.00 C ATOM 1009 O THR A 67 8.897 -7.053 2.713 1.00 0.00 O ATOM 1010 CB THR A 67 11.854 -7.219 3.890 1.00 0.00 C ATOM 1011 OG1 THR A 67 11.005 -6.535 4.818 1.00 0.00 O ATOM 1012 CG2 THR A 67 13.261 -6.647 3.964 1.00 0.00 C ATOM 0 H THR A 67 11.234 -5.022 2.785 1.00 0.00 H new ATOM 0 HA THR A 67 11.937 -7.626 1.771 1.00 0.00 H new ATOM 0 HB THR A 67 11.896 -8.277 4.149 1.00 0.00 H new ATOM 0 HG1 THR A 67 11.372 -6.621 5.722 1.00 0.00 H new ATOM 0 HG21 THR A 67 13.641 -6.747 4.981 1.00 0.00 H new ATOM 0 HG22 THR A 67 13.911 -7.190 3.278 1.00 0.00 H new ATOM 0 HG23 THR A 67 13.240 -5.593 3.687 1.00 0.00 H new ATOM 1020 N LYS A 68 9.834 -8.996 2.072 1.00 0.00 N ATOM 1021 CA LYS A 68 8.565 -9.710 1.999 1.00 0.00 C ATOM 1022 C LYS A 68 7.660 -9.331 3.166 1.00 0.00 C ATOM 1023 O LYS A 68 6.439 -9.271 3.022 1.00 0.00 O ATOM 1024 CB LYS A 68 8.807 -11.221 1.996 1.00 0.00 C ATOM 1025 CG LYS A 68 7.751 -12.005 1.235 1.00 0.00 C ATOM 1026 CD LYS A 68 8.317 -13.293 0.663 1.00 0.00 C ATOM 1027 CE LYS A 68 8.950 -13.065 -0.701 1.00 0.00 C ATOM 1028 NZ LYS A 68 9.103 -14.338 -1.461 1.00 0.00 N ATOM 0 H LYS A 68 10.649 -9.560 1.831 1.00 0.00 H new ATOM 0 HA LYS A 68 8.069 -9.426 1.071 1.00 0.00 H new ATOM 0 HB2 LYS A 68 9.784 -11.423 1.557 1.00 0.00 H new ATOM 0 HB3 LYS A 68 8.840 -11.577 3.026 1.00 0.00 H new ATOM 0 HG2 LYS A 68 6.919 -12.236 1.900 1.00 0.00 H new ATOM 0 HG3 LYS A 68 7.353 -11.391 0.427 1.00 0.00 H new ATOM 0 HD2 LYS A 68 9.061 -13.700 1.347 1.00 0.00 H new ATOM 0 HD3 LYS A 68 7.523 -14.035 0.578 1.00 0.00 H new ATOM 0 HE2 LYS A 68 8.336 -12.371 -1.275 1.00 0.00 H new ATOM 0 HE3 LYS A 68 9.927 -12.598 -0.575 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 9.538 -14.141 -2.385 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 9.709 -14.991 -0.925 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 8.169 -14.772 -1.604 1.00 0.00 H new ATOM 1042 N GLU A 69 8.266 -9.077 4.321 1.00 0.00 N ATOM 1043 CA GLU A 69 7.512 -8.704 5.513 1.00 0.00 C ATOM 1044 C GLU A 69 7.071 -7.244 5.443 1.00 0.00 C ATOM 1045 O GLU A 69 5.929 -6.915 5.760 1.00 0.00 O ATOM 1046 CB GLU A 69 8.356 -8.932 6.769 1.00 0.00 C ATOM 1047 CG GLU A 69 8.773 -10.381 6.967 1.00 0.00 C ATOM 1048 CD GLU A 69 9.371 -10.633 8.337 1.00 0.00 C ATOM 1049 OE1 GLU A 69 10.137 -9.770 8.818 1.00 0.00 O ATOM 1050 OE2 GLU A 69 9.075 -11.692 8.929 1.00 0.00 O ATOM 0 H GLU A 69 9.276 -9.122 4.457 1.00 0.00 H new ATOM 0 HA GLU A 69 6.623 -9.333 5.561 1.00 0.00 H new ATOM 0 HB2 GLU A 69 9.249 -8.310 6.714 1.00 0.00 H new ATOM 0 HB3 GLU A 69 7.791 -8.603 7.641 1.00 0.00 H new ATOM 0 HG2 GLU A 69 7.906 -11.027 6.829 1.00 0.00 H new ATOM 0 HG3 GLU A 69 9.499 -10.654 6.202 1.00 0.00 H new ATOM 1057 N GLY A 70 7.986 -6.375 5.024 1.00 0.00 N ATOM 1058 CA GLY A 70 7.672 -4.962 4.920 1.00 0.00 C ATOM 1059 C GLY A 70 6.562 -4.686 3.927 1.00 0.00 C ATOM 1060 O GLY A 70 5.530 -4.113 4.282 1.00 0.00 O ATOM 0 H GLY A 70 8.938 -6.624 4.755 1.00 0.00 H new ATOM 0 HA2 GLY A 70 7.380 -4.585 5.900 1.00 0.00 H new ATOM 0 HA3 GLY A 70 8.566 -4.415 4.621 1.00 0.00 H new ATOM 1064 N ILE A 71 6.771 -5.092 2.680 1.00 0.00 N ATOM 1065 CA ILE A 71 5.779 -4.884 1.632 1.00 0.00 C ATOM 1066 C ILE A 71 4.408 -5.395 2.063 1.00 0.00 C ATOM 1067 O ILE A 71 3.390 -4.748 1.821 1.00 0.00 O ATOM 1068 CB ILE A 71 6.187 -5.585 0.323 1.00 0.00 C ATOM 1069 CG1 ILE A 71 7.556 -5.084 -0.144 1.00 0.00 C ATOM 1070 CG2 ILE A 71 5.136 -5.352 -0.752 1.00 0.00 C ATOM 1071 CD1 ILE A 71 8.066 -5.788 -1.382 1.00 0.00 C ATOM 0 H ILE A 71 7.619 -5.567 2.370 1.00 0.00 H new ATOM 0 HA ILE A 71 5.725 -3.809 1.458 1.00 0.00 H new ATOM 0 HB ILE A 71 6.257 -6.657 0.508 1.00 0.00 H new ATOM 0 HG12 ILE A 71 7.494 -4.014 -0.344 1.00 0.00 H new ATOM 0 HG13 ILE A 71 8.277 -5.216 0.663 1.00 0.00 H new ATOM 0 HG21 ILE A 71 5.438 -5.854 -1.671 1.00 0.00 H new ATOM 0 HG22 ILE A 71 4.179 -5.753 -0.418 1.00 0.00 H new ATOM 0 HG23 ILE A 71 5.037 -4.283 -0.938 1.00 0.00 H new ATOM 0 HD11 ILE A 71 9.040 -5.383 -1.656 1.00 0.00 H new ATOM 0 HD12 ILE A 71 8.161 -6.855 -1.181 1.00 0.00 H new ATOM 0 HD13 ILE A 71 7.365 -5.634 -2.203 1.00 0.00 H new ATOM 1083 N GLU A 72 4.393 -6.559 2.707 1.00 0.00 N ATOM 1084 CA GLU A 72 3.147 -7.156 3.173 1.00 0.00 C ATOM 1085 C GLU A 72 2.369 -6.177 4.047 1.00 0.00 C ATOM 1086 O GLU A 72 1.171 -5.968 3.852 1.00 0.00 O ATOM 1087 CB GLU A 72 3.432 -8.440 3.955 1.00 0.00 C ATOM 1088 CG GLU A 72 3.680 -9.649 3.069 1.00 0.00 C ATOM 1089 CD GLU A 72 2.408 -10.176 2.433 1.00 0.00 C ATOM 1090 OE1 GLU A 72 1.932 -9.556 1.457 1.00 0.00 O ATOM 1091 OE2 GLU A 72 1.888 -11.206 2.909 1.00 0.00 O ATOM 0 H GLU A 72 5.228 -7.106 2.917 1.00 0.00 H new ATOM 0 HA GLU A 72 2.541 -7.398 2.300 1.00 0.00 H new ATOM 0 HB2 GLU A 72 4.302 -8.282 4.592 1.00 0.00 H new ATOM 0 HB3 GLU A 72 2.589 -8.649 4.613 1.00 0.00 H new ATOM 0 HG2 GLU A 72 4.390 -9.382 2.286 1.00 0.00 H new ATOM 0 HG3 GLU A 72 4.141 -10.440 3.661 1.00 0.00 H new ATOM 1098 N LYS A 73 3.058 -5.580 5.015 1.00 0.00 N ATOM 1099 CA LYS A 73 2.434 -4.622 5.919 1.00 0.00 C ATOM 1100 C LYS A 73 1.756 -3.499 5.142 1.00 0.00 C ATOM 1101 O LYS A 73 0.559 -3.259 5.295 1.00 0.00 O ATOM 1102 CB LYS A 73 3.477 -4.038 6.875 1.00 0.00 C ATOM 1103 CG LYS A 73 3.954 -5.022 7.929 1.00 0.00 C ATOM 1104 CD LYS A 73 5.330 -4.650 8.457 1.00 0.00 C ATOM 1105 CE LYS A 73 5.242 -3.584 9.539 1.00 0.00 C ATOM 1106 NZ LYS A 73 6.354 -3.700 10.523 1.00 0.00 N ATOM 0 H LYS A 73 4.049 -5.743 5.193 1.00 0.00 H new ATOM 0 HA LYS A 73 1.674 -5.149 6.496 1.00 0.00 H new ATOM 0 HB2 LYS A 73 4.335 -3.693 6.297 1.00 0.00 H new ATOM 0 HB3 LYS A 73 3.054 -3.164 7.371 1.00 0.00 H new ATOM 0 HG2 LYS A 73 3.241 -5.047 8.753 1.00 0.00 H new ATOM 0 HG3 LYS A 73 3.985 -6.025 7.504 1.00 0.00 H new ATOM 0 HD2 LYS A 73 5.819 -5.538 8.858 1.00 0.00 H new ATOM 0 HD3 LYS A 73 5.950 -4.287 7.637 1.00 0.00 H new ATOM 0 HE2 LYS A 73 5.266 -2.596 9.079 1.00 0.00 H new ATOM 0 HE3 LYS A 73 4.287 -3.671 10.058 1.00 0.00 H new ATOM 0 HZ1 LYS A 73 5.962 -3.862 11.472 1.00 0.00 H new ATOM 0 HZ2 LYS A 73 6.968 -4.498 10.261 1.00 0.00 H new ATOM 0 HZ3 LYS A 73 6.910 -2.821 10.524 1.00 0.00 H new ATOM 1120 N ALA A 74 2.530 -2.815 4.306 1.00 0.00 N ATOM 1121 CA ALA A 74 2.004 -1.718 3.501 1.00 0.00 C ATOM 1122 C ALA A 74 0.892 -2.202 2.575 1.00 0.00 C ATOM 1123 O ALA A 74 -0.087 -1.493 2.343 1.00 0.00 O ATOM 1124 CB ALA A 74 3.120 -1.072 2.695 1.00 0.00 C ATOM 0 H ALA A 74 3.523 -3.001 4.168 1.00 0.00 H new ATOM 0 HA ALA A 74 1.582 -0.974 4.177 1.00 0.00 H new ATOM 0 HB1 ALA A 74 2.713 -0.255 2.099 1.00 0.00 H new ATOM 0 HB2 ALA A 74 3.880 -0.683 3.373 1.00 0.00 H new ATOM 0 HB3 ALA A 74 3.568 -1.814 2.035 1.00 0.00 H new ATOM 1130 N ARG A 75 1.051 -3.411 2.049 1.00 0.00 N ATOM 1131 CA ARG A 75 0.061 -3.989 1.148 1.00 0.00 C ATOM 1132 C ARG A 75 -1.232 -4.310 1.893 1.00 0.00 C ATOM 1133 O ARG A 75 -2.327 -4.161 1.351 1.00 0.00 O ATOM 1134 CB ARG A 75 0.613 -5.256 0.493 1.00 0.00 C ATOM 1135 CG ARG A 75 0.014 -5.546 -0.873 1.00 0.00 C ATOM 1136 CD ARG A 75 0.927 -6.434 -1.705 1.00 0.00 C ATOM 1137 NE ARG A 75 0.849 -7.834 -1.298 1.00 0.00 N ATOM 1138 CZ ARG A 75 -0.191 -8.618 -1.560 1.00 0.00 C ATOM 1139 NH1 ARG A 75 -1.234 -8.142 -2.227 1.00 0.00 N ATOM 1140 NH2 ARG A 75 -0.188 -9.882 -1.157 1.00 0.00 N ATOM 0 H ARG A 75 1.856 -4.010 2.231 1.00 0.00 H new ATOM 0 HA ARG A 75 -0.159 -3.255 0.373 1.00 0.00 H new ATOM 0 HB2 ARG A 75 1.694 -5.162 0.394 1.00 0.00 H new ATOM 0 HB3 ARG A 75 0.426 -6.105 1.150 1.00 0.00 H new ATOM 0 HG2 ARG A 75 -0.955 -6.031 -0.751 1.00 0.00 H new ATOM 0 HG3 ARG A 75 -0.163 -4.609 -1.400 1.00 0.00 H new ATOM 0 HD2 ARG A 75 0.656 -6.347 -2.757 1.00 0.00 H new ATOM 0 HD3 ARG A 75 1.956 -6.086 -1.610 1.00 0.00 H new ATOM 0 HE ARG A 75 1.636 -8.232 -0.785 1.00 0.00 H new ATOM 0 HH11 ARG A 75 -1.239 -7.171 -2.540 1.00 0.00 H new ATOM 0 HH12 ARG A 75 -2.031 -8.747 -2.427 1.00 0.00 H new ATOM 0 HH21 ARG A 75 0.613 -10.252 -0.646 1.00 0.00 H new ATOM 0 HH22 ARG A 75 -0.987 -10.483 -1.358 1.00 0.00 H new ATOM 1154 N HIS A 76 -1.096 -4.754 3.139 1.00 0.00 N ATOM 1155 CA HIS A 76 -2.252 -5.096 3.959 1.00 0.00 C ATOM 1156 C HIS A 76 -3.027 -3.843 4.357 1.00 0.00 C ATOM 1157 O HIS A 76 -4.237 -3.892 4.568 1.00 0.00 O ATOM 1158 CB HIS A 76 -1.810 -5.855 5.211 1.00 0.00 C ATOM 1159 CG HIS A 76 -2.916 -6.617 5.871 1.00 0.00 C ATOM 1160 ND1 HIS A 76 -3.311 -7.875 5.465 1.00 0.00 N ATOM 1161 CD2 HIS A 76 -3.713 -6.295 6.916 1.00 0.00 C ATOM 1162 CE1 HIS A 76 -4.304 -8.292 6.231 1.00 0.00 C ATOM 1163 NE2 HIS A 76 -4.566 -7.352 7.120 1.00 0.00 N ATOM 0 H HIS A 76 -0.197 -4.885 3.602 1.00 0.00 H new ATOM 0 HA HIS A 76 -2.908 -5.735 3.368 1.00 0.00 H new ATOM 0 HB2 HIS A 76 -1.012 -6.548 4.943 1.00 0.00 H new ATOM 0 HB3 HIS A 76 -1.391 -5.147 5.926 1.00 0.00 H new ATOM 0 HD2 HIS A 76 -3.684 -5.377 7.484 1.00 0.00 H new ATOM 0 HE1 HIS A 76 -4.814 -9.240 6.144 1.00 0.00 H new ATOM 0 HE2 HIS A 76 -5.285 -7.402 7.841 1.00 0.00 H new ATOM 1171 N GLU A 77 -2.318 -2.722 4.459 1.00 0.00 N ATOM 1172 CA GLU A 77 -2.940 -1.457 4.833 1.00 0.00 C ATOM 1173 C GLU A 77 -3.578 -0.785 3.621 1.00 0.00 C ATOM 1174 O GLU A 77 -4.738 -0.378 3.662 1.00 0.00 O ATOM 1175 CB GLU A 77 -1.907 -0.523 5.464 1.00 0.00 C ATOM 1176 CG GLU A 77 -1.367 -1.020 6.795 1.00 0.00 C ATOM 1177 CD GLU A 77 -2.407 -0.977 7.897 1.00 0.00 C ATOM 1178 OE1 GLU A 77 -2.948 0.118 8.160 1.00 0.00 O ATOM 1179 OE2 GLU A 77 -2.680 -2.038 8.498 1.00 0.00 O ATOM 0 H GLU A 77 -1.314 -2.665 4.288 1.00 0.00 H new ATOM 0 HA GLU A 77 -3.722 -1.667 5.563 1.00 0.00 H new ATOM 0 HB2 GLU A 77 -1.076 -0.393 4.771 1.00 0.00 H new ATOM 0 HB3 GLU A 77 -2.358 0.459 5.609 1.00 0.00 H new ATOM 0 HG2 GLU A 77 -1.008 -2.043 6.679 1.00 0.00 H new ATOM 0 HG3 GLU A 77 -0.510 -0.412 7.085 1.00 0.00 H new ATOM 1186 N VAL A 78 -2.809 -0.671 2.542 1.00 0.00 N ATOM 1187 CA VAL A 78 -3.298 -0.049 1.318 1.00 0.00 C ATOM 1188 C VAL A 78 -4.507 -0.795 0.766 1.00 0.00 C ATOM 1189 O VAL A 78 -5.378 -0.203 0.127 1.00 0.00 O ATOM 1190 CB VAL A 78 -2.201 -0.001 0.237 1.00 0.00 C ATOM 1191 CG1 VAL A 78 -2.010 -1.372 -0.392 1.00 0.00 C ATOM 1192 CG2 VAL A 78 -2.544 1.037 -0.822 1.00 0.00 C ATOM 0 H VAL A 78 -1.845 -1.001 2.491 1.00 0.00 H new ATOM 0 HA VAL A 78 -3.590 0.969 1.576 1.00 0.00 H new ATOM 0 HB VAL A 78 -1.262 0.289 0.709 1.00 0.00 H new ATOM 0 HG11 VAL A 78 -1.231 -1.318 -1.153 1.00 0.00 H new ATOM 0 HG12 VAL A 78 -1.717 -2.087 0.377 1.00 0.00 H new ATOM 0 HG13 VAL A 78 -2.944 -1.695 -0.851 1.00 0.00 H new ATOM 0 HG21 VAL A 78 -1.759 1.058 -1.578 1.00 0.00 H new ATOM 0 HG22 VAL A 78 -3.493 0.778 -1.291 1.00 0.00 H new ATOM 0 HG23 VAL A 78 -2.626 2.019 -0.356 1.00 0.00 H new ATOM 1202 N LEU A 79 -4.556 -2.098 1.018 1.00 0.00 N ATOM 1203 CA LEU A 79 -5.661 -2.928 0.548 1.00 0.00 C ATOM 1204 C LEU A 79 -6.861 -2.816 1.481 1.00 0.00 C ATOM 1205 O LEU A 79 -8.010 -2.846 1.039 1.00 0.00 O ATOM 1206 CB LEU A 79 -5.217 -4.388 0.440 1.00 0.00 C ATOM 1207 CG LEU A 79 -4.527 -4.785 -0.866 1.00 0.00 C ATOM 1208 CD1 LEU A 79 -3.749 -6.080 -0.685 1.00 0.00 C ATOM 1209 CD2 LEU A 79 -5.546 -4.927 -1.987 1.00 0.00 C ATOM 0 H LEU A 79 -3.844 -2.603 1.545 1.00 0.00 H new ATOM 0 HA LEU A 79 -5.958 -2.571 -0.438 1.00 0.00 H new ATOM 0 HB2 LEU A 79 -4.539 -4.603 1.266 1.00 0.00 H new ATOM 0 HB3 LEU A 79 -6.092 -5.024 0.573 1.00 0.00 H new ATOM 0 HG LEU A 79 -3.825 -3.996 -1.138 1.00 0.00 H new ATOM 0 HD11 LEU A 79 -3.264 -6.348 -1.624 1.00 0.00 H new ATOM 0 HD12 LEU A 79 -2.993 -5.945 0.088 1.00 0.00 H new ATOM 0 HD13 LEU A 79 -4.432 -6.876 -0.389 1.00 0.00 H new ATOM 0 HD21 LEU A 79 -5.037 -5.210 -2.908 1.00 0.00 H new ATOM 0 HD22 LEU A 79 -6.272 -5.696 -1.723 1.00 0.00 H new ATOM 0 HD23 LEU A 79 -6.060 -3.977 -2.134 1.00 0.00 H new ATOM 1221 N LEU A 80 -6.589 -2.685 2.775 1.00 0.00 N ATOM 1222 CA LEU A 80 -7.647 -2.566 3.772 1.00 0.00 C ATOM 1223 C LEU A 80 -8.408 -1.257 3.603 1.00 0.00 C ATOM 1224 O LEU A 80 -9.640 -1.237 3.617 1.00 0.00 O ATOM 1225 CB LEU A 80 -7.058 -2.651 5.181 1.00 0.00 C ATOM 1226 CG LEU A 80 -6.952 -4.052 5.782 1.00 0.00 C ATOM 1227 CD1 LEU A 80 -6.149 -4.021 7.073 1.00 0.00 C ATOM 1228 CD2 LEU A 80 -8.338 -4.633 6.028 1.00 0.00 C ATOM 0 H LEU A 80 -5.644 -2.659 3.158 1.00 0.00 H new ATOM 0 HA LEU A 80 -8.345 -3.391 3.627 1.00 0.00 H new ATOM 0 HB2 LEU A 80 -6.062 -2.209 5.164 1.00 0.00 H new ATOM 0 HB3 LEU A 80 -7.667 -2.038 5.845 1.00 0.00 H new ATOM 0 HG LEU A 80 -6.431 -4.693 5.070 1.00 0.00 H new ATOM 0 HD11 LEU A 80 -6.085 -5.028 7.486 1.00 0.00 H new ATOM 0 HD12 LEU A 80 -5.145 -3.648 6.868 1.00 0.00 H new ATOM 0 HD13 LEU A 80 -6.640 -3.365 7.792 1.00 0.00 H new ATOM 0 HD21 LEU A 80 -8.243 -5.631 6.456 1.00 0.00 H new ATOM 0 HD22 LEU A 80 -8.884 -3.992 6.720 1.00 0.00 H new ATOM 0 HD23 LEU A 80 -8.880 -4.693 5.084 1.00 0.00 H new ATOM 1240 N ILE A 81 -7.669 -0.165 3.443 1.00 0.00 N ATOM 1241 CA ILE A 81 -8.276 1.149 3.268 1.00 0.00 C ATOM 1242 C ILE A 81 -9.194 1.174 2.051 1.00 0.00 C ATOM 1243 O ILE A 81 -10.386 1.457 2.166 1.00 0.00 O ATOM 1244 CB ILE A 81 -7.207 2.247 3.113 1.00 0.00 C ATOM 1245 CG1 ILE A 81 -6.287 2.271 4.335 1.00 0.00 C ATOM 1246 CG2 ILE A 81 -7.865 3.604 2.913 1.00 0.00 C ATOM 1247 CD1 ILE A 81 -4.946 2.919 4.070 1.00 0.00 C ATOM 0 H ILE A 81 -6.649 -0.164 3.431 1.00 0.00 H new ATOM 0 HA ILE A 81 -8.862 1.347 4.166 1.00 0.00 H new ATOM 0 HB ILE A 81 -6.605 2.024 2.232 1.00 0.00 H new ATOM 0 HG12 ILE A 81 -6.785 2.804 5.144 1.00 0.00 H new ATOM 0 HG13 ILE A 81 -6.126 1.249 4.678 1.00 0.00 H new ATOM 0 HG21 ILE A 81 -7.096 4.369 2.805 1.00 0.00 H new ATOM 0 HG22 ILE A 81 -8.482 3.580 2.015 1.00 0.00 H new ATOM 0 HG23 ILE A 81 -8.489 3.836 3.776 1.00 0.00 H new ATOM 0 HD11 ILE A 81 -4.347 2.900 4.980 1.00 0.00 H new ATOM 0 HD12 ILE A 81 -4.427 2.372 3.283 1.00 0.00 H new ATOM 0 HD13 ILE A 81 -5.097 3.952 3.756 1.00 0.00 H new ATOM 1259 N SER A 82 -8.630 0.874 0.885 1.00 0.00 N ATOM 1260 CA SER A 82 -9.397 0.863 -0.354 1.00 0.00 C ATOM 1261 C SER A 82 -10.639 -0.014 -0.217 1.00 0.00 C ATOM 1262 O SER A 82 -11.747 0.402 -0.555 1.00 0.00 O ATOM 1263 CB SER A 82 -8.531 0.363 -1.512 1.00 0.00 C ATOM 1264 OG SER A 82 -8.005 -0.923 -1.235 1.00 0.00 O ATOM 0 H SER A 82 -7.645 0.635 0.773 1.00 0.00 H new ATOM 0 HA SER A 82 -9.716 1.884 -0.563 1.00 0.00 H new ATOM 0 HB2 SER A 82 -9.124 0.328 -2.426 1.00 0.00 H new ATOM 0 HB3 SER A 82 -7.715 1.063 -1.689 1.00 0.00 H new ATOM 0 HG SER A 82 -7.162 -0.833 -0.744 1.00 0.00 H new ATOM 1270 N ALA A 83 -10.443 -1.231 0.279 1.00 0.00 N ATOM 1271 CA ALA A 83 -11.545 -2.168 0.463 1.00 0.00 C ATOM 1272 C ALA A 83 -12.724 -1.498 1.160 1.00 0.00 C ATOM 1273 O ALA A 83 -13.847 -1.517 0.657 1.00 0.00 O ATOM 1274 CB ALA A 83 -11.081 -3.381 1.255 1.00 0.00 C ATOM 0 H ALA A 83 -9.531 -1.592 0.561 1.00 0.00 H new ATOM 0 HA ALA A 83 -11.877 -2.497 -0.522 1.00 0.00 H new ATOM 0 HB1 ALA A 83 -11.914 -4.072 1.384 1.00 0.00 H new ATOM 0 HB2 ALA A 83 -10.276 -3.881 0.717 1.00 0.00 H new ATOM 0 HB3 ALA A 83 -10.720 -3.061 2.232 1.00 0.00 H new ATOM 1280 N GLU A 84 -12.461 -0.907 2.322 1.00 0.00 N ATOM 1281 CA GLU A 84 -13.501 -0.232 3.088 1.00 0.00 C ATOM 1282 C GLU A 84 -14.273 0.750 2.211 1.00 0.00 C ATOM 1283 O GLU A 84 -15.501 0.812 2.265 1.00 0.00 O ATOM 1284 CB GLU A 84 -12.891 0.505 4.282 1.00 0.00 C ATOM 1285 CG GLU A 84 -12.795 -0.346 5.537 1.00 0.00 C ATOM 1286 CD GLU A 84 -14.110 -0.433 6.287 1.00 0.00 C ATOM 1287 OE1 GLU A 84 -14.364 0.442 7.141 1.00 0.00 O ATOM 1288 OE2 GLU A 84 -14.886 -1.373 6.017 1.00 0.00 O ATOM 0 H GLU A 84 -11.537 -0.882 2.753 1.00 0.00 H new ATOM 0 HA GLU A 84 -14.195 -0.989 3.454 1.00 0.00 H new ATOM 0 HB2 GLU A 84 -11.894 0.854 4.012 1.00 0.00 H new ATOM 0 HB3 GLU A 84 -13.491 1.389 4.498 1.00 0.00 H new ATOM 0 HG2 GLU A 84 -12.469 -1.350 5.266 1.00 0.00 H new ATOM 0 HG3 GLU A 84 -12.033 0.070 6.196 1.00 0.00 H new ATOM 1295 N GLN A 85 -13.544 1.514 1.406 1.00 0.00 N ATOM 1296 CA GLN A 85 -14.159 2.494 0.519 1.00 0.00 C ATOM 1297 C GLN A 85 -15.125 1.820 -0.451 1.00 0.00 C ATOM 1298 O GLN A 85 -16.283 2.221 -0.567 1.00 0.00 O ATOM 1299 CB GLN A 85 -13.085 3.254 -0.261 1.00 0.00 C ATOM 1300 CG GLN A 85 -12.008 3.863 0.623 1.00 0.00 C ATOM 1301 CD GLN A 85 -12.569 4.845 1.633 1.00 0.00 C ATOM 1302 OE1 GLN A 85 -13.746 5.202 1.581 1.00 0.00 O ATOM 1303 NE2 GLN A 85 -11.727 5.288 2.559 1.00 0.00 N ATOM 0 H GLN A 85 -12.526 1.474 1.349 1.00 0.00 H new ATOM 0 HA GLN A 85 -14.720 3.199 1.133 1.00 0.00 H new ATOM 0 HB2 GLN A 85 -12.617 2.575 -0.974 1.00 0.00 H new ATOM 0 HB3 GLN A 85 -13.560 4.047 -0.839 1.00 0.00 H new ATOM 0 HG2 GLN A 85 -11.482 3.067 1.150 1.00 0.00 H new ATOM 0 HG3 GLN A 85 -11.274 4.371 -0.003 1.00 0.00 H new ATOM 0 HE21 GLN A 85 -10.759 4.965 2.565 1.00 0.00 H new ATOM 0 HE22 GLN A 85 -12.048 5.951 3.265 1.00 0.00 H new