USER MOD reduce.3.24.130724 H: found=0, std=0, add=511, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 511 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 49 TYR OH : rot 33:sc= -1.3 USER MOD Set 1.2: A 61 LYS NZ :NH3+ -144:sc= 1 (180deg=0) USER MOD Single : A 16 THR OG1 : rot -140:sc= -3.42! USER MOD Single : A 18 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 24 ASN : amide:sc= -0.102 K(o=-0.1,f=-1.3!) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 ASN : amide:sc= -0.0053 X(o=-0.0053,f=0) USER MOD Single : A 34 HIS : no HD1:sc= -7.02 K(o=-7,f=-8.7!) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 ASN : amide:sc= -0.0118 K(o=-0.012,f=-1.1) USER MOD Single : A 39 TYR OH : rot 1:sc= -1.99 USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 SER OG : rot 96:sc= 0.165 USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 HIS : no HD1:sc= -4.79! C(o=-4.8!,f=-8.7!) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 SER OG : rot 180:sc= 0.00223 USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 67 THR OG1 : rot 180:sc= -0.138 USER MOD Single : A 68 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 72 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 202 N GLY A 13 9.453 0.829 8.208 1.00 1.62 N ATOM 203 CA GLY A 13 9.273 1.349 6.820 1.00 1.68 C ATOM 204 C GLY A 13 9.169 0.181 5.841 1.00 1.62 C ATOM 205 O GLY A 13 10.078 -0.079 5.073 1.00 2.94 O ATOM 0 HA2 GLY A 13 8.374 1.963 6.765 1.00 1.68 H new ATOM 0 HA3 GLY A 13 10.113 1.989 6.549 1.00 1.68 H new ATOM 209 N GLY A 14 8.066 -0.521 5.861 1.00 1.32 N ATOM 210 CA GLY A 14 7.886 -1.672 4.931 1.00 1.22 C ATOM 211 C GLY A 14 6.533 -1.545 4.231 1.00 1.04 C ATOM 212 O GLY A 14 5.881 -2.529 3.938 1.00 1.14 O ATOM 0 H GLY A 14 7.279 -0.344 6.485 1.00 1.32 H new ATOM 0 HA2 GLY A 14 8.690 -1.689 4.195 1.00 1.22 H new ATOM 0 HA3 GLY A 14 7.938 -2.611 5.481 1.00 1.22 H new ATOM 216 N ILE A 15 6.107 -0.335 3.967 1.00 0.86 N ATOM 217 CA ILE A 15 4.793 -0.130 3.289 1.00 0.72 C ATOM 218 C ILE A 15 4.960 -0.180 1.779 1.00 0.59 C ATOM 219 O ILE A 15 4.425 -1.049 1.117 1.00 0.66 O ATOM 220 CB ILE A 15 4.215 1.231 3.638 1.00 0.61 C ATOM 221 CG1 ILE A 15 4.304 1.494 5.140 1.00 0.80 C ATOM 222 CG2 ILE A 15 2.755 1.241 3.223 1.00 0.66 C ATOM 223 CD1 ILE A 15 3.598 2.818 5.442 1.00 1.08 C ATOM 0 H ILE A 15 6.615 0.520 4.193 1.00 0.86 H new ATOM 0 HA ILE A 15 4.126 -0.923 3.627 1.00 0.72 H new ATOM 0 HB ILE A 15 4.780 2.005 3.119 1.00 0.61 H new ATOM 0 HG12 ILE A 15 3.838 0.680 5.696 1.00 0.80 H new ATOM 0 HG13 ILE A 15 5.346 1.539 5.456 1.00 0.80 H new ATOM 0 HG21 ILE A 15 2.315 2.209 3.463 1.00 0.66 H new ATOM 0 HG22 ILE A 15 2.681 1.065 2.150 1.00 0.66 H new ATOM 0 HG23 ILE A 15 2.219 0.457 3.758 1.00 0.66 H new ATOM 0 HD11 ILE A 15 3.651 3.023 6.511 1.00 1.08 H new ATOM 0 HD12 ILE A 15 4.086 3.624 4.893 1.00 1.08 H new ATOM 0 HD13 ILE A 15 2.554 2.751 5.137 1.00 1.08 H new ATOM 235 N THR A 16 5.672 0.767 1.227 1.00 0.50 N ATOM 236 CA THR A 16 5.845 0.802 -0.246 1.00 0.48 C ATOM 237 C THR A 16 6.602 -0.445 -0.723 1.00 0.54 C ATOM 238 O THR A 16 6.599 -0.759 -1.896 1.00 0.57 O ATOM 239 CB THR A 16 6.616 2.059 -0.655 1.00 0.52 C ATOM 240 OG1 THR A 16 6.941 1.986 -2.039 1.00 0.61 O ATOM 241 CG2 THR A 16 7.899 2.169 0.168 1.00 0.60 C ATOM 0 H THR A 16 6.140 1.516 1.737 1.00 0.50 H new ATOM 0 HA THR A 16 4.859 0.818 -0.711 1.00 0.48 H new ATOM 0 HB THR A 16 5.997 2.938 -0.472 1.00 0.52 H new ATOM 0 HG1 THR A 16 7.848 2.330 -2.181 1.00 0.61 H new ATOM 0 HG21 THR A 16 8.445 3.065 -0.127 1.00 0.60 H new ATOM 0 HG22 THR A 16 7.648 2.229 1.227 1.00 0.60 H new ATOM 0 HG23 THR A 16 8.521 1.291 -0.008 1.00 0.60 H new ATOM 249 N ASP A 17 7.256 -1.155 0.167 1.00 0.63 N ATOM 250 CA ASP A 17 8.009 -2.374 -0.252 1.00 0.72 C ATOM 251 C ASP A 17 7.024 -3.515 -0.521 1.00 0.63 C ATOM 252 O ASP A 17 7.066 -4.151 -1.557 1.00 0.69 O ATOM 253 CB ASP A 17 8.976 -2.786 0.859 1.00 0.88 C ATOM 254 CG ASP A 17 9.970 -3.815 0.316 1.00 1.87 C ATOM 255 OD1 ASP A 17 9.553 -4.664 -0.454 1.00 3.08 O ATOM 256 OD2 ASP A 17 11.133 -3.736 0.680 1.00 2.61 O ATOM 0 H ASP A 17 7.299 -0.941 1.163 1.00 0.63 H new ATOM 0 HA ASP A 17 8.572 -2.158 -1.160 1.00 0.72 H new ATOM 0 HB2 ASP A 17 9.509 -1.912 1.234 1.00 0.88 H new ATOM 0 HB3 ASP A 17 8.423 -3.207 1.699 1.00 0.88 H new ATOM 261 N MET A 18 6.138 -3.775 0.407 1.00 0.61 N ATOM 262 CA MET A 18 5.144 -4.874 0.216 1.00 0.60 C ATOM 263 C MET A 18 4.006 -4.412 -0.708 1.00 0.53 C ATOM 264 O MET A 18 3.238 -5.219 -1.197 1.00 0.57 O ATOM 265 CB MET A 18 4.563 -5.276 1.572 1.00 0.71 C ATOM 266 CG MET A 18 5.560 -6.180 2.307 1.00 1.23 C ATOM 267 SD MET A 18 4.664 -7.419 3.276 1.00 1.97 S ATOM 268 CE MET A 18 5.144 -8.865 2.300 1.00 2.39 C ATOM 0 H MET A 18 6.060 -3.272 1.291 1.00 0.61 H new ATOM 0 HA MET A 18 5.646 -5.727 -0.240 1.00 0.60 H new ATOM 0 HB2 MET A 18 4.354 -4.388 2.168 1.00 0.71 H new ATOM 0 HB3 MET A 18 3.616 -5.798 1.434 1.00 0.71 H new ATOM 0 HG2 MET A 18 6.217 -6.671 1.589 1.00 1.23 H new ATOM 0 HG3 MET A 18 6.194 -5.582 2.961 1.00 1.23 H new ATOM 0 HE1 MET A 18 4.693 -9.760 2.729 1.00 2.39 H new ATOM 0 HE2 MET A 18 4.799 -8.742 1.273 1.00 2.39 H new ATOM 0 HE3 MET A 18 6.229 -8.966 2.309 1.00 2.39 H new ATOM 278 N LEU A 19 3.897 -3.128 -0.963 1.00 0.47 N ATOM 279 CA LEU A 19 2.816 -2.632 -1.864 1.00 0.48 C ATOM 280 C LEU A 19 3.324 -2.729 -3.300 1.00 0.49 C ATOM 281 O LEU A 19 2.591 -3.057 -4.215 1.00 0.59 O ATOM 282 CB LEU A 19 2.491 -1.169 -1.520 1.00 0.51 C ATOM 283 CG LEU A 19 1.065 -1.067 -0.970 1.00 0.63 C ATOM 284 CD1 LEU A 19 0.784 0.375 -0.542 1.00 1.74 C ATOM 285 CD2 LEU A 19 0.067 -1.475 -2.057 1.00 1.46 C ATOM 0 H LEU A 19 4.511 -2.406 -0.585 1.00 0.47 H new ATOM 0 HA LEU A 19 1.911 -3.227 -1.743 1.00 0.48 H new ATOM 0 HB2 LEU A 19 3.202 -0.793 -0.784 1.00 0.51 H new ATOM 0 HB3 LEU A 19 2.593 -0.546 -2.409 1.00 0.51 H new ATOM 0 HG LEU A 19 0.961 -1.730 -0.111 1.00 0.63 H new ATOM 0 HD11 LEU A 19 -0.231 0.447 -0.151 1.00 1.74 H new ATOM 0 HD12 LEU A 19 1.493 0.670 0.232 1.00 1.74 H new ATOM 0 HD13 LEU A 19 0.889 1.037 -1.402 1.00 1.74 H new ATOM 0 HD21 LEU A 19 -0.948 -1.402 -1.665 1.00 1.46 H new ATOM 0 HD22 LEU A 19 0.173 -0.812 -2.916 1.00 1.46 H new ATOM 0 HD23 LEU A 19 0.264 -2.502 -2.365 1.00 1.46 H new ATOM 297 N VAL A 20 4.589 -2.463 -3.488 1.00 0.48 N ATOM 298 CA VAL A 20 5.188 -2.551 -4.844 1.00 0.54 C ATOM 299 C VAL A 20 5.375 -4.030 -5.198 1.00 0.53 C ATOM 300 O VAL A 20 5.336 -4.400 -6.354 1.00 0.57 O ATOM 301 CB VAL A 20 6.533 -1.817 -4.851 1.00 0.60 C ATOM 302 CG1 VAL A 20 7.209 -1.967 -6.213 1.00 0.70 C ATOM 303 CG2 VAL A 20 6.297 -0.331 -4.574 1.00 0.63 C ATOM 0 H VAL A 20 5.236 -2.186 -2.750 1.00 0.48 H new ATOM 0 HA VAL A 20 4.537 -2.085 -5.584 1.00 0.54 H new ATOM 0 HB VAL A 20 7.175 -2.246 -4.082 1.00 0.60 H new ATOM 0 HG11 VAL A 20 8.164 -1.441 -6.205 1.00 0.70 H new ATOM 0 HG12 VAL A 20 7.378 -3.024 -6.421 1.00 0.70 H new ATOM 0 HG13 VAL A 20 6.568 -1.544 -6.986 1.00 0.70 H new ATOM 0 HG21 VAL A 20 7.251 0.196 -4.578 1.00 0.63 H new ATOM 0 HG22 VAL A 20 5.650 0.085 -5.346 1.00 0.63 H new ATOM 0 HG23 VAL A 20 5.822 -0.213 -3.600 1.00 0.63 H new ATOM 313 N GLU A 21 5.558 -4.877 -4.210 1.00 0.57 N ATOM 314 CA GLU A 21 5.716 -6.334 -4.492 1.00 0.61 C ATOM 315 C GLU A 21 4.364 -6.863 -4.964 1.00 0.60 C ATOM 316 O GLU A 21 4.274 -7.697 -5.853 1.00 0.60 O ATOM 317 CB GLU A 21 6.140 -7.065 -3.216 1.00 0.70 C ATOM 318 CG GLU A 21 6.854 -8.367 -3.587 1.00 1.15 C ATOM 319 CD GLU A 21 6.846 -9.315 -2.386 1.00 1.77 C ATOM 320 OE1 GLU A 21 5.769 -9.723 -1.986 1.00 2.84 O ATOM 321 OE2 GLU A 21 7.918 -9.617 -1.888 1.00 2.59 O ATOM 0 H GLU A 21 5.604 -4.619 -3.224 1.00 0.57 H new ATOM 0 HA GLU A 21 6.479 -6.496 -5.254 1.00 0.61 H new ATOM 0 HB2 GLU A 21 6.800 -6.432 -2.624 1.00 0.70 H new ATOM 0 HB3 GLU A 21 5.267 -7.279 -2.600 1.00 0.70 H new ATOM 0 HG2 GLU A 21 6.359 -8.836 -4.437 1.00 1.15 H new ATOM 0 HG3 GLU A 21 7.879 -8.158 -3.891 1.00 1.15 H new ATOM 328 N LEU A 22 3.302 -6.353 -4.385 1.00 0.72 N ATOM 329 CA LEU A 22 1.931 -6.777 -4.794 1.00 0.84 C ATOM 330 C LEU A 22 1.763 -6.494 -6.291 1.00 0.70 C ATOM 331 O LEU A 22 1.232 -7.297 -7.034 1.00 0.71 O ATOM 332 CB LEU A 22 0.897 -5.956 -4.006 1.00 1.19 C ATOM 333 CG LEU A 22 -0.437 -6.714 -3.868 1.00 1.07 C ATOM 334 CD1 LEU A 22 -0.911 -7.236 -5.222 1.00 1.77 C ATOM 335 CD2 LEU A 22 -0.272 -7.891 -2.920 1.00 2.53 C ATOM 0 H LEU A 22 3.330 -5.656 -3.641 1.00 0.72 H new ATOM 0 HA LEU A 22 1.786 -7.838 -4.593 1.00 0.84 H new ATOM 0 HB2 LEU A 22 1.291 -5.727 -3.016 1.00 1.19 H new ATOM 0 HB3 LEU A 22 0.726 -5.004 -4.509 1.00 1.19 H new ATOM 0 HG LEU A 22 -1.178 -6.018 -3.474 1.00 1.07 H new ATOM 0 HD11 LEU A 22 -1.855 -7.767 -5.097 1.00 1.77 H new ATOM 0 HD12 LEU A 22 -1.054 -6.399 -5.905 1.00 1.77 H new ATOM 0 HD13 LEU A 22 -0.164 -7.915 -5.632 1.00 1.77 H new ATOM 0 HD21 LEU A 22 -1.220 -8.421 -2.829 1.00 2.53 H new ATOM 0 HD22 LEU A 22 0.486 -8.569 -3.311 1.00 2.53 H new ATOM 0 HD23 LEU A 22 0.036 -7.528 -1.940 1.00 2.53 H new ATOM 347 N ALA A 23 2.231 -5.356 -6.728 1.00 0.68 N ATOM 348 CA ALA A 23 2.130 -4.997 -8.171 1.00 0.69 C ATOM 349 C ALA A 23 3.241 -5.706 -8.965 1.00 0.72 C ATOM 350 O ALA A 23 3.166 -5.832 -10.172 1.00 0.86 O ATOM 351 CB ALA A 23 2.287 -3.483 -8.322 1.00 0.80 C ATOM 0 H ALA A 23 2.683 -4.654 -6.142 1.00 0.68 H new ATOM 0 HA ALA A 23 1.159 -5.310 -8.555 1.00 0.69 H new ATOM 0 HB1 ALA A 23 2.214 -3.213 -9.376 1.00 0.80 H new ATOM 0 HB2 ALA A 23 1.499 -2.978 -7.763 1.00 0.80 H new ATOM 0 HB3 ALA A 23 3.259 -3.178 -7.936 1.00 0.80 H new ATOM 357 N ASN A 24 4.268 -6.168 -8.292 1.00 0.66 N ATOM 358 CA ASN A 24 5.386 -6.869 -8.988 1.00 0.78 C ATOM 359 C ASN A 24 4.979 -8.308 -9.332 1.00 0.80 C ATOM 360 O ASN A 24 5.688 -8.993 -10.042 1.00 0.95 O ATOM 361 CB ASN A 24 6.612 -6.896 -8.071 1.00 0.86 C ATOM 362 CG ASN A 24 7.860 -7.220 -8.895 1.00 1.35 C ATOM 363 OD1 ASN A 24 7.990 -6.781 -10.020 1.00 1.91 O ATOM 364 ND2 ASN A 24 8.790 -7.974 -8.377 1.00 2.20 N ATOM 0 H ASN A 24 4.377 -6.087 -7.281 1.00 0.66 H new ATOM 0 HA ASN A 24 5.620 -6.337 -9.910 1.00 0.78 H new ATOM 0 HB2 ASN A 24 6.730 -5.932 -7.576 1.00 0.86 H new ATOM 0 HB3 ASN A 24 6.477 -7.642 -7.288 1.00 0.86 H new ATOM 0 HD21 ASN A 24 9.627 -8.195 -8.917 1.00 2.20 H new ATOM 0 HD22 ASN A 24 8.680 -8.342 -7.432 1.00 2.20 H new ATOM 371 N PHE A 25 3.844 -8.770 -8.830 1.00 0.73 N ATOM 372 CA PHE A 25 3.362 -10.171 -9.117 1.00 0.84 C ATOM 373 C PHE A 25 3.602 -10.546 -10.590 1.00 1.01 C ATOM 374 O PHE A 25 4.181 -11.571 -10.893 1.00 1.35 O ATOM 375 CB PHE A 25 1.856 -10.235 -8.823 1.00 0.77 C ATOM 376 CG PHE A 25 1.604 -11.000 -7.547 1.00 0.88 C ATOM 377 CD1 PHE A 25 2.064 -12.313 -7.411 1.00 2.14 C ATOM 378 CD2 PHE A 25 0.899 -10.393 -6.507 1.00 1.61 C ATOM 379 CE1 PHE A 25 1.817 -13.018 -6.227 1.00 2.33 C ATOM 380 CE2 PHE A 25 0.651 -11.094 -5.324 1.00 1.66 C ATOM 381 CZ PHE A 25 1.111 -12.408 -5.182 1.00 1.34 C ATOM 0 H PHE A 25 3.226 -8.227 -8.227 1.00 0.73 H new ATOM 0 HA PHE A 25 3.913 -10.872 -8.490 1.00 0.84 H new ATOM 0 HB2 PHE A 25 1.452 -9.226 -8.736 1.00 0.77 H new ATOM 0 HB3 PHE A 25 1.337 -10.716 -9.652 1.00 0.77 H new ATOM 0 HD1 PHE A 25 2.608 -12.782 -8.217 1.00 2.14 H new ATOM 0 HD2 PHE A 25 0.544 -9.379 -6.617 1.00 1.61 H new ATOM 0 HE1 PHE A 25 2.171 -14.033 -6.119 1.00 2.33 H new ATOM 0 HE2 PHE A 25 0.105 -10.622 -4.520 1.00 1.66 H new ATOM 0 HZ PHE A 25 0.922 -12.951 -4.268 1.00 1.34 H new ATOM 391 N GLU A 26 3.170 -9.709 -11.497 1.00 0.92 N ATOM 392 CA GLU A 26 3.375 -9.990 -12.952 1.00 1.14 C ATOM 393 C GLU A 26 2.760 -11.345 -13.337 1.00 1.19 C ATOM 394 O GLU A 26 3.120 -11.927 -14.343 1.00 1.55 O ATOM 395 CB GLU A 26 4.876 -10.014 -13.254 1.00 1.45 C ATOM 396 CG GLU A 26 5.130 -9.428 -14.645 1.00 2.12 C ATOM 397 CD GLU A 26 5.089 -10.549 -15.685 1.00 2.89 C ATOM 398 OE1 GLU A 26 5.901 -11.454 -15.585 1.00 3.53 O ATOM 399 OE2 GLU A 26 4.246 -10.484 -16.565 1.00 4.03 O ATOM 0 H GLU A 26 2.681 -8.838 -11.293 1.00 0.92 H new ATOM 0 HA GLU A 26 2.886 -9.207 -13.531 1.00 1.14 H new ATOM 0 HB2 GLU A 26 5.418 -9.440 -12.502 1.00 1.45 H new ATOM 0 HB3 GLU A 26 5.251 -11.036 -13.205 1.00 1.45 H new ATOM 0 HG2 GLU A 26 4.377 -8.674 -14.877 1.00 2.12 H new ATOM 0 HG3 GLU A 26 6.099 -8.929 -14.670 1.00 2.12 H new ATOM 406 N LYS A 27 1.836 -11.849 -12.554 1.00 1.06 N ATOM 407 CA LYS A 27 1.200 -13.165 -12.888 1.00 1.22 C ATOM 408 C LYS A 27 -0.190 -13.240 -12.247 1.00 1.20 C ATOM 409 O LYS A 27 -1.192 -13.042 -12.909 1.00 1.31 O ATOM 410 CB LYS A 27 2.064 -14.350 -12.400 1.00 1.59 C ATOM 411 CG LYS A 27 2.898 -13.969 -11.166 1.00 3.00 C ATOM 412 CD LYS A 27 2.947 -15.150 -10.192 1.00 3.65 C ATOM 413 CE LYS A 27 3.901 -16.216 -10.732 1.00 3.95 C ATOM 414 NZ LYS A 27 3.413 -17.568 -10.337 1.00 4.46 N ATOM 0 H LYS A 27 1.495 -11.408 -11.700 1.00 1.06 H new ATOM 0 HA LYS A 27 1.114 -13.235 -13.972 1.00 1.22 H new ATOM 0 HB2 LYS A 27 1.420 -15.196 -12.158 1.00 1.59 H new ATOM 0 HB3 LYS A 27 2.727 -14.673 -13.203 1.00 1.59 H new ATOM 0 HG2 LYS A 27 3.908 -13.693 -11.469 1.00 3.00 H new ATOM 0 HG3 LYS A 27 2.463 -13.098 -10.676 1.00 3.00 H new ATOM 0 HD2 LYS A 27 3.280 -14.812 -9.211 1.00 3.65 H new ATOM 0 HD3 LYS A 27 1.950 -15.571 -10.063 1.00 3.65 H new ATOM 0 HE2 LYS A 27 3.966 -16.144 -11.818 1.00 3.95 H new ATOM 0 HE3 LYS A 27 4.905 -16.052 -10.341 1.00 3.95 H new ATOM 0 HZ1 LYS A 27 4.062 -18.293 -10.705 1.00 4.46 H new ATOM 0 HZ2 LYS A 27 3.373 -17.633 -9.300 1.00 4.46 H new ATOM 0 HZ3 LYS A 27 2.463 -17.723 -10.731 1.00 4.46 H new ATOM 428 N ASN A 28 -0.262 -13.521 -10.970 1.00 1.33 N ATOM 429 CA ASN A 28 -1.587 -13.604 -10.287 1.00 1.59 C ATOM 430 C ASN A 28 -2.303 -12.251 -10.381 1.00 1.46 C ATOM 431 O ASN A 28 -3.515 -12.176 -10.291 1.00 1.83 O ATOM 432 CB ASN A 28 -1.380 -13.967 -8.815 1.00 1.82 C ATOM 433 CG ASN A 28 -2.593 -14.746 -8.304 1.00 2.39 C ATOM 434 OD1 ASN A 28 -3.353 -14.248 -7.498 1.00 3.11 O ATOM 435 ND2 ASN A 28 -2.809 -15.956 -8.743 1.00 2.90 N ATOM 0 H ASN A 28 0.544 -13.697 -10.370 1.00 1.33 H new ATOM 0 HA ASN A 28 -2.194 -14.369 -10.771 1.00 1.59 H new ATOM 0 HB2 ASN A 28 -0.476 -14.566 -8.701 1.00 1.82 H new ATOM 0 HB3 ASN A 28 -1.240 -13.063 -8.223 1.00 1.82 H new ATOM 0 HD21 ASN A 28 -3.616 -16.483 -8.409 1.00 2.90 H new ATOM 0 HD22 ASN A 28 -2.171 -16.374 -9.420 1.00 2.90 H new ATOM 442 N VAL A 29 -1.564 -11.183 -10.561 1.00 1.19 N ATOM 443 CA VAL A 29 -2.192 -9.836 -10.659 1.00 1.28 C ATOM 444 C VAL A 29 -2.130 -9.348 -12.110 1.00 1.70 C ATOM 445 O VAL A 29 -2.960 -8.572 -12.545 1.00 2.57 O ATOM 446 CB VAL A 29 -1.434 -8.870 -9.747 1.00 0.95 C ATOM 447 CG1 VAL A 29 -2.128 -7.511 -9.745 1.00 1.18 C ATOM 448 CG2 VAL A 29 -1.424 -9.427 -8.325 1.00 1.03 C ATOM 0 H VAL A 29 -0.547 -11.191 -10.644 1.00 1.19 H new ATOM 0 HA VAL A 29 -3.236 -9.886 -10.348 1.00 1.28 H new ATOM 0 HB VAL A 29 -0.413 -8.756 -10.111 1.00 0.95 H new ATOM 0 HG11 VAL A 29 -1.585 -6.826 -9.094 1.00 1.18 H new ATOM 0 HG12 VAL A 29 -2.147 -7.110 -10.759 1.00 1.18 H new ATOM 0 HG13 VAL A 29 -3.149 -7.624 -9.381 1.00 1.18 H new ATOM 0 HG21 VAL A 29 -0.885 -8.743 -7.670 1.00 1.03 H new ATOM 0 HG22 VAL A 29 -2.449 -9.537 -7.970 1.00 1.03 H new ATOM 0 HG23 VAL A 29 -0.931 -10.399 -8.319 1.00 1.03 H new ATOM 496 N ILE A 33 -6.218 -8.223 -15.363 1.00 2.67 N ATOM 497 CA ILE A 33 -6.112 -7.330 -14.180 1.00 1.67 C ATOM 498 C ILE A 33 -7.512 -7.032 -13.606 1.00 2.22 C ATOM 499 O ILE A 33 -8.514 -7.096 -14.291 1.00 3.64 O ATOM 500 CB ILE A 33 -5.385 -6.039 -14.630 1.00 2.07 C ATOM 501 CG1 ILE A 33 -3.872 -6.268 -14.570 1.00 2.14 C ATOM 502 CG2 ILE A 33 -5.728 -4.854 -13.723 1.00 3.10 C ATOM 503 CD1 ILE A 33 -3.466 -7.350 -15.573 1.00 2.42 C ATOM 0 HA ILE A 33 -5.543 -7.806 -13.382 1.00 1.67 H new ATOM 0 HB ILE A 33 -5.709 -5.809 -15.645 1.00 2.07 H new ATOM 0 HG12 ILE A 33 -3.346 -5.339 -14.792 1.00 2.14 H new ATOM 0 HG13 ILE A 33 -3.581 -6.566 -13.563 1.00 2.14 H new ATOM 0 HG21 ILE A 33 -5.200 -3.966 -14.069 1.00 3.10 H new ATOM 0 HG22 ILE A 33 -6.802 -4.672 -13.753 1.00 3.10 H new ATOM 0 HG23 ILE A 33 -5.427 -5.080 -12.700 1.00 3.10 H new ATOM 0 HD11 ILE A 33 -2.388 -7.506 -15.523 1.00 2.42 H new ATOM 0 HD12 ILE A 33 -3.979 -8.281 -15.332 1.00 2.42 H new ATOM 0 HD13 ILE A 33 -3.741 -7.035 -16.580 1.00 2.42 H new ATOM 515 N HIS A 34 -7.554 -6.706 -12.345 1.00 1.83 N ATOM 516 CA HIS A 34 -8.843 -6.392 -11.667 1.00 2.29 C ATOM 517 C HIS A 34 -8.531 -5.534 -10.437 1.00 1.80 C ATOM 518 O HIS A 34 -9.151 -4.513 -10.207 1.00 2.13 O ATOM 519 CB HIS A 34 -9.550 -7.691 -11.247 1.00 3.12 C ATOM 520 CG HIS A 34 -8.583 -8.603 -10.544 1.00 3.35 C ATOM 521 ND1 HIS A 34 -7.470 -9.130 -11.178 1.00 3.94 N ATOM 522 CD2 HIS A 34 -8.542 -9.083 -9.259 1.00 4.08 C ATOM 523 CE1 HIS A 34 -6.811 -9.881 -10.285 1.00 4.48 C ATOM 524 NE2 HIS A 34 -7.421 -9.889 -9.097 1.00 4.64 N ATOM 0 H HIS A 34 -6.733 -6.643 -11.743 1.00 1.83 H new ATOM 0 HA HIS A 34 -9.506 -5.852 -12.343 1.00 2.29 H new ATOM 0 HB2 HIS A 34 -10.389 -7.461 -10.590 1.00 3.12 H new ATOM 0 HB3 HIS A 34 -9.960 -8.191 -12.124 1.00 3.12 H new ATOM 0 HD2 HIS A 34 -9.270 -8.867 -8.491 1.00 4.08 H new ATOM 0 HE1 HIS A 34 -5.897 -10.415 -10.500 1.00 4.48 H new ATOM 0 HE2 HIS A 34 -7.128 -10.381 -8.253 1.00 4.64 H new ATOM 532 N LYS A 35 -7.547 -5.930 -9.666 1.00 1.43 N ATOM 533 CA LYS A 35 -7.152 -5.129 -8.469 1.00 1.04 C ATOM 534 C LYS A 35 -5.670 -4.719 -8.589 1.00 0.85 C ATOM 535 O LYS A 35 -5.061 -4.286 -7.631 1.00 0.82 O ATOM 536 CB LYS A 35 -7.360 -5.960 -7.196 1.00 1.11 C ATOM 537 CG LYS A 35 -6.499 -7.227 -7.244 1.00 2.55 C ATOM 538 CD LYS A 35 -6.798 -8.094 -6.019 1.00 2.80 C ATOM 539 CE LYS A 35 -8.144 -8.796 -6.211 1.00 2.94 C ATOM 540 NZ LYS A 35 -8.713 -9.159 -4.883 1.00 3.31 N ATOM 0 H LYS A 35 -6.999 -6.777 -9.817 1.00 1.43 H new ATOM 0 HA LYS A 35 -7.771 -4.233 -8.414 1.00 1.04 H new ATOM 0 HB2 LYS A 35 -7.099 -5.367 -6.319 1.00 1.11 H new ATOM 0 HB3 LYS A 35 -8.411 -6.230 -7.097 1.00 1.11 H new ATOM 0 HG2 LYS A 35 -6.705 -7.785 -8.157 1.00 2.55 H new ATOM 0 HG3 LYS A 35 -5.442 -6.961 -7.265 1.00 2.55 H new ATOM 0 HD2 LYS A 35 -6.007 -8.831 -5.879 1.00 2.80 H new ATOM 0 HD3 LYS A 35 -6.821 -7.478 -5.120 1.00 2.80 H new ATOM 0 HE2 LYS A 35 -8.833 -8.143 -6.747 1.00 2.94 H new ATOM 0 HE3 LYS A 35 -8.015 -9.691 -6.820 1.00 2.94 H new ATOM 0 HZ1 LYS A 35 -9.628 -9.636 -5.016 1.00 3.31 H new ATOM 0 HZ2 LYS A 35 -8.058 -9.797 -4.388 1.00 3.31 H new ATOM 0 HZ3 LYS A 35 -8.851 -8.297 -4.317 1.00 3.31 H new ATOM 554 N TYR A 36 -5.089 -4.855 -9.762 1.00 0.83 N ATOM 555 CA TYR A 36 -3.659 -4.481 -9.961 1.00 0.73 C ATOM 556 C TYR A 36 -3.487 -2.975 -9.714 1.00 0.63 C ATOM 557 O TYR A 36 -2.440 -2.525 -9.288 1.00 0.72 O ATOM 558 CB TYR A 36 -3.269 -4.844 -11.403 1.00 0.80 C ATOM 559 CG TYR A 36 -1.851 -4.419 -11.713 1.00 0.87 C ATOM 560 CD1 TYR A 36 -0.805 -4.745 -10.841 1.00 2.11 C ATOM 561 CD2 TYR A 36 -1.584 -3.705 -12.886 1.00 1.97 C ATOM 562 CE1 TYR A 36 0.505 -4.354 -11.144 1.00 2.25 C ATOM 563 CE2 TYR A 36 -0.276 -3.312 -13.188 1.00 2.02 C ATOM 564 CZ TYR A 36 0.769 -3.636 -12.317 1.00 1.25 C ATOM 565 OH TYR A 36 2.059 -3.253 -12.614 1.00 1.50 O ATOM 0 H TYR A 36 -5.555 -5.214 -10.595 1.00 0.83 H new ATOM 0 HA TYR A 36 -3.016 -5.016 -9.263 1.00 0.73 H new ATOM 0 HB2 TYR A 36 -3.369 -5.920 -11.549 1.00 0.80 H new ATOM 0 HB3 TYR A 36 -3.956 -4.363 -12.100 1.00 0.80 H new ATOM 0 HD1 TYR A 36 -1.008 -5.297 -9.936 1.00 2.11 H new ATOM 0 HD2 TYR A 36 -2.390 -3.456 -13.560 1.00 1.97 H new ATOM 0 HE1 TYR A 36 1.312 -4.606 -10.473 1.00 2.25 H new ATOM 0 HE2 TYR A 36 -0.073 -2.759 -14.093 1.00 2.02 H new ATOM 0 HH TYR A 36 2.068 -2.764 -13.463 1.00 1.50 H new ATOM 575 N ASN A 37 -4.510 -2.199 -9.973 1.00 0.62 N ATOM 576 CA ASN A 37 -4.419 -0.724 -9.748 1.00 0.64 C ATOM 577 C ASN A 37 -4.519 -0.418 -8.247 1.00 0.62 C ATOM 578 O ASN A 37 -4.066 0.608 -7.784 1.00 0.69 O ATOM 579 CB ASN A 37 -5.562 -0.024 -10.486 1.00 0.80 C ATOM 580 CG ASN A 37 -6.896 -0.640 -10.060 1.00 2.79 C ATOM 581 OD1 ASN A 37 -7.340 -1.612 -10.637 1.00 3.90 O ATOM 582 ND2 ASN A 37 -7.556 -0.114 -9.066 1.00 4.25 N ATOM 0 H ASN A 37 -5.407 -2.525 -10.332 1.00 0.62 H new ATOM 0 HA ASN A 37 -3.463 -0.363 -10.126 1.00 0.64 H new ATOM 0 HB2 ASN A 37 -5.554 1.043 -10.263 1.00 0.80 H new ATOM 0 HB3 ASN A 37 -5.430 -0.125 -11.563 1.00 0.80 H new ATOM 0 HD21 ASN A 37 -8.445 -0.519 -8.773 1.00 4.25 H new ATOM 0 HD22 ASN A 37 -7.183 0.702 -8.581 1.00 4.25 H new ATOM 589 N ALA A 38 -5.114 -1.305 -7.488 1.00 0.62 N ATOM 590 CA ALA A 38 -5.260 -1.091 -6.011 1.00 0.69 C ATOM 591 C ALA A 38 -3.911 -0.750 -5.371 1.00 0.51 C ATOM 592 O ALA A 38 -3.807 0.105 -4.514 1.00 0.53 O ATOM 593 CB ALA A 38 -5.757 -2.396 -5.375 1.00 0.88 C ATOM 0 H ALA A 38 -5.510 -2.180 -7.832 1.00 0.62 H new ATOM 0 HA ALA A 38 -5.958 -0.269 -5.848 1.00 0.69 H new ATOM 0 HB1 ALA A 38 -5.869 -2.257 -4.300 1.00 0.88 H new ATOM 0 HB2 ALA A 38 -6.720 -2.668 -5.808 1.00 0.88 H new ATOM 0 HB3 ALA A 38 -5.036 -3.191 -5.565 1.00 0.88 H new ATOM 599 N TYR A 39 -2.899 -1.461 -5.759 1.00 0.47 N ATOM 600 CA TYR A 39 -1.535 -1.266 -5.163 1.00 0.46 C ATOM 601 C TYR A 39 -0.724 -0.259 -5.979 1.00 0.44 C ATOM 602 O TYR A 39 0.262 0.271 -5.506 1.00 0.47 O ATOM 603 CB TYR A 39 -0.794 -2.618 -5.115 1.00 0.59 C ATOM 604 CG TYR A 39 -1.806 -3.739 -5.033 1.00 0.64 C ATOM 605 CD1 TYR A 39 -2.460 -4.003 -3.826 1.00 2.18 C ATOM 606 CD2 TYR A 39 -2.132 -4.465 -6.183 1.00 1.93 C ATOM 607 CE1 TYR A 39 -3.432 -5.006 -3.766 1.00 2.25 C ATOM 608 CE2 TYR A 39 -3.110 -5.460 -6.127 1.00 1.90 C ATOM 609 CZ TYR A 39 -3.760 -5.735 -4.916 1.00 0.79 C ATOM 610 OH TYR A 39 -4.727 -6.718 -4.859 1.00 0.88 O ATOM 0 H TYR A 39 -2.949 -2.185 -6.476 1.00 0.47 H new ATOM 0 HA TYR A 39 -1.650 -0.875 -4.152 1.00 0.46 H new ATOM 0 HB2 TYR A 39 -0.173 -2.737 -6.003 1.00 0.59 H new ATOM 0 HB3 TYR A 39 -0.128 -2.650 -4.253 1.00 0.59 H new ATOM 0 HD1 TYR A 39 -2.215 -3.433 -2.942 1.00 2.18 H new ATOM 0 HD2 TYR A 39 -1.627 -4.256 -7.115 1.00 1.93 H new ATOM 0 HE1 TYR A 39 -3.930 -5.219 -2.832 1.00 2.25 H new ATOM 0 HE2 TYR A 39 -3.365 -6.017 -7.016 1.00 1.90 H new ATOM 0 HH TYR A 39 -5.086 -6.772 -3.949 1.00 0.88 H new ATOM 620 N ARG A 40 -1.120 0.004 -7.197 1.00 0.49 N ATOM 621 CA ARG A 40 -0.364 0.976 -8.033 1.00 0.56 C ATOM 622 C ARG A 40 -0.607 2.391 -7.501 1.00 0.52 C ATOM 623 O ARG A 40 0.276 3.230 -7.510 1.00 0.63 O ATOM 624 CB ARG A 40 -0.845 0.866 -9.481 1.00 0.68 C ATOM 625 CG ARG A 40 0.067 1.692 -10.397 1.00 0.99 C ATOM 626 CD ARG A 40 1.493 1.129 -10.357 1.00 0.80 C ATOM 627 NE ARG A 40 2.086 1.166 -11.731 1.00 1.76 N ATOM 628 CZ ARG A 40 3.382 1.012 -11.925 1.00 2.34 C ATOM 629 NH1 ARG A 40 4.210 0.819 -10.924 1.00 2.90 N ATOM 630 NH2 ARG A 40 3.854 1.052 -13.141 1.00 3.38 N ATOM 0 H ARG A 40 -1.935 -0.414 -7.647 1.00 0.49 H new ATOM 0 HA ARG A 40 0.703 0.759 -7.992 1.00 0.56 H new ATOM 0 HB2 ARG A 40 -0.843 -0.177 -9.796 1.00 0.68 H new ATOM 0 HB3 ARG A 40 -1.873 1.221 -9.560 1.00 0.68 H new ATOM 0 HG2 ARG A 40 -0.313 1.671 -11.418 1.00 0.99 H new ATOM 0 HG3 ARG A 40 0.069 2.735 -10.079 1.00 0.99 H new ATOM 0 HD2 ARG A 40 2.106 1.712 -9.670 1.00 0.80 H new ATOM 0 HD3 ARG A 40 1.480 0.105 -9.983 1.00 0.80 H new ATOM 0 HE ARG A 40 1.475 1.313 -12.534 1.00 1.76 H new ATOM 0 HH11 ARG A 40 3.856 0.785 -9.968 1.00 2.90 H new ATOM 0 HH12 ARG A 40 5.208 0.703 -11.102 1.00 2.90 H new ATOM 0 HH21 ARG A 40 3.223 1.201 -13.928 1.00 3.38 H new ATOM 0 HH22 ARG A 40 4.854 0.934 -13.304 1.00 3.38 H new ATOM 644 N LYS A 41 -1.797 2.654 -7.027 1.00 0.53 N ATOM 645 CA LYS A 41 -2.115 4.006 -6.484 1.00 0.57 C ATOM 646 C LYS A 41 -1.743 4.060 -5.000 1.00 0.51 C ATOM 647 O LYS A 41 -1.111 4.994 -4.545 1.00 0.51 O ATOM 648 CB LYS A 41 -3.612 4.279 -6.644 1.00 0.66 C ATOM 649 CG LYS A 41 -3.993 4.167 -8.121 1.00 1.54 C ATOM 650 CD LYS A 41 -3.901 5.546 -8.780 1.00 1.78 C ATOM 651 CE LYS A 41 -4.991 5.680 -9.844 1.00 2.41 C ATOM 652 NZ LYS A 41 -4.462 5.221 -11.160 1.00 3.77 N ATOM 0 H LYS A 41 -2.566 1.985 -6.993 1.00 0.53 H new ATOM 0 HA LYS A 41 -1.547 4.760 -7.029 1.00 0.57 H new ATOM 0 HB2 LYS A 41 -4.188 3.567 -6.053 1.00 0.66 H new ATOM 0 HB3 LYS A 41 -3.854 5.273 -6.269 1.00 0.66 H new ATOM 0 HG2 LYS A 41 -3.329 3.466 -8.626 1.00 1.54 H new ATOM 0 HG3 LYS A 41 -5.005 3.773 -8.217 1.00 1.54 H new ATOM 0 HD2 LYS A 41 -4.014 6.328 -8.029 1.00 1.78 H new ATOM 0 HD3 LYS A 41 -2.918 5.679 -9.233 1.00 1.78 H new ATOM 0 HE2 LYS A 41 -5.862 5.088 -9.564 1.00 2.41 H new ATOM 0 HE3 LYS A 41 -5.320 6.717 -9.914 1.00 2.41 H new ATOM 0 HZ1 LYS A 41 -5.204 5.312 -11.883 1.00 3.77 H new ATOM 0 HZ2 LYS A 41 -3.644 5.804 -11.428 1.00 3.77 H new ATOM 0 HZ3 LYS A 41 -4.169 4.226 -11.088 1.00 3.77 H new ATOM 666 N ALA A 42 -2.131 3.061 -4.243 1.00 0.52 N ATOM 667 CA ALA A 42 -1.806 3.046 -2.783 1.00 0.53 C ATOM 668 C ALA A 42 -0.292 3.070 -2.591 1.00 0.52 C ATOM 669 O ALA A 42 0.202 3.594 -1.617 1.00 0.75 O ATOM 670 CB ALA A 42 -2.374 1.778 -2.140 1.00 0.58 C ATOM 0 H ALA A 42 -2.660 2.254 -4.575 1.00 0.52 H new ATOM 0 HA ALA A 42 -2.248 3.924 -2.312 1.00 0.53 H new ATOM 0 HB1 ALA A 42 -2.135 1.771 -1.077 1.00 0.58 H new ATOM 0 HB2 ALA A 42 -3.456 1.758 -2.269 1.00 0.58 H new ATOM 0 HB3 ALA A 42 -1.936 0.901 -2.616 1.00 0.58 H new ATOM 676 N ALA A 43 0.441 2.506 -3.513 1.00 0.46 N ATOM 677 CA ALA A 43 1.929 2.487 -3.395 1.00 0.49 C ATOM 678 C ALA A 43 2.502 3.801 -3.926 1.00 0.48 C ATOM 679 O ALA A 43 3.546 4.248 -3.493 1.00 0.50 O ATOM 680 CB ALA A 43 2.482 1.320 -4.210 1.00 0.63 C ATOM 0 H ALA A 43 0.071 2.054 -4.349 1.00 0.46 H new ATOM 0 HA ALA A 43 2.212 2.369 -2.349 1.00 0.49 H new ATOM 0 HB1 ALA A 43 3.569 1.301 -4.127 1.00 0.63 H new ATOM 0 HB2 ALA A 43 2.073 0.384 -3.829 1.00 0.63 H new ATOM 0 HB3 ALA A 43 2.200 1.440 -5.256 1.00 0.63 H new ATOM 686 N SER A 44 1.828 4.423 -4.860 1.00 0.52 N ATOM 687 CA SER A 44 2.334 5.713 -5.413 1.00 0.58 C ATOM 688 C SER A 44 2.229 6.799 -4.337 1.00 0.49 C ATOM 689 O SER A 44 3.010 7.731 -4.307 1.00 0.55 O ATOM 690 CB SER A 44 1.490 6.113 -6.624 1.00 0.71 C ATOM 691 OG SER A 44 2.111 5.630 -7.808 1.00 1.88 O ATOM 0 H SER A 44 0.951 4.093 -5.262 1.00 0.52 H new ATOM 0 HA SER A 44 3.374 5.598 -5.718 1.00 0.58 H new ATOM 0 HB2 SER A 44 0.485 5.702 -6.533 1.00 0.71 H new ATOM 0 HB3 SER A 44 1.388 7.197 -6.669 1.00 0.71 H new ATOM 0 HG SER A 44 1.715 4.769 -8.057 1.00 1.88 H new ATOM 697 N VAL A 45 1.264 6.685 -3.459 1.00 0.44 N ATOM 698 CA VAL A 45 1.091 7.709 -2.384 1.00 0.42 C ATOM 699 C VAL A 45 1.884 7.308 -1.131 1.00 0.42 C ATOM 700 O VAL A 45 2.399 8.151 -0.432 1.00 0.75 O ATOM 701 CB VAL A 45 -0.406 7.847 -2.039 1.00 0.46 C ATOM 702 CG1 VAL A 45 -0.964 6.505 -1.553 1.00 0.47 C ATOM 703 CG2 VAL A 45 -0.600 8.899 -0.937 1.00 0.50 C ATOM 0 H VAL A 45 0.586 5.923 -3.441 1.00 0.44 H new ATOM 0 HA VAL A 45 1.469 8.667 -2.742 1.00 0.42 H new ATOM 0 HB VAL A 45 -0.938 8.158 -2.938 1.00 0.46 H new ATOM 0 HG11 VAL A 45 -2.021 6.616 -1.313 1.00 0.47 H new ATOM 0 HG12 VAL A 45 -0.847 5.757 -2.337 1.00 0.47 H new ATOM 0 HG13 VAL A 45 -0.421 6.186 -0.663 1.00 0.47 H new ATOM 0 HG21 VAL A 45 -1.661 8.988 -0.702 1.00 0.50 H new ATOM 0 HG22 VAL A 45 -0.054 8.595 -0.044 1.00 0.50 H new ATOM 0 HG23 VAL A 45 -0.223 9.862 -1.283 1.00 0.50 H new ATOM 713 N ILE A 46 1.963 6.035 -0.837 1.00 0.38 N ATOM 714 CA ILE A 46 2.694 5.576 0.388 1.00 0.48 C ATOM 715 C ILE A 46 4.209 5.783 0.214 1.00 0.45 C ATOM 716 O ILE A 46 4.854 6.409 1.034 1.00 0.62 O ATOM 717 CB ILE A 46 2.316 4.081 0.645 1.00 0.71 C ATOM 718 CG1 ILE A 46 1.237 4.026 1.729 1.00 0.94 C ATOM 719 CG2 ILE A 46 3.500 3.204 1.101 1.00 1.67 C ATOM 720 CD1 ILE A 46 0.320 2.827 1.489 1.00 1.38 C ATOM 0 H ILE A 46 1.551 5.288 -1.395 1.00 0.38 H new ATOM 0 HA ILE A 46 2.404 6.163 1.260 1.00 0.48 H new ATOM 0 HB ILE A 46 1.970 3.682 -0.308 1.00 0.71 H new ATOM 0 HG12 ILE A 46 1.701 3.949 2.712 1.00 0.94 H new ATOM 0 HG13 ILE A 46 0.655 4.947 1.722 1.00 0.94 H new ATOM 0 HG21 ILE A 46 3.156 2.182 1.258 1.00 1.67 H new ATOM 0 HG22 ILE A 46 4.275 3.212 0.335 1.00 1.67 H new ATOM 0 HG23 ILE A 46 3.907 3.597 2.033 1.00 1.67 H new ATOM 0 HD11 ILE A 46 -0.446 2.794 2.264 1.00 1.38 H new ATOM 0 HD12 ILE A 46 -0.156 2.922 0.513 1.00 1.38 H new ATOM 0 HD13 ILE A 46 0.906 1.909 1.519 1.00 1.38 H new ATOM 732 N ALA A 47 4.781 5.228 -0.823 1.00 0.49 N ATOM 733 CA ALA A 47 6.259 5.348 -1.036 1.00 0.52 C ATOM 734 C ALA A 47 6.701 6.816 -0.960 1.00 0.56 C ATOM 735 O ALA A 47 7.716 7.128 -0.366 1.00 0.63 O ATOM 736 CB ALA A 47 6.619 4.756 -2.394 1.00 0.64 C ATOM 0 H ALA A 47 4.287 4.693 -1.537 1.00 0.49 H new ATOM 0 HA ALA A 47 6.779 4.800 -0.250 1.00 0.52 H new ATOM 0 HB1 ALA A 47 7.694 4.841 -2.554 1.00 0.64 H new ATOM 0 HB2 ALA A 47 6.330 3.705 -2.421 1.00 0.64 H new ATOM 0 HB3 ALA A 47 6.091 5.298 -3.179 1.00 0.64 H new ATOM 742 N LYS A 48 5.935 7.718 -1.524 1.00 0.60 N ATOM 743 CA LYS A 48 6.305 9.164 -1.442 1.00 0.72 C ATOM 744 C LYS A 48 6.132 9.595 0.014 1.00 0.73 C ATOM 745 O LYS A 48 6.916 10.349 0.557 1.00 0.87 O ATOM 746 CB LYS A 48 5.383 9.987 -2.345 1.00 0.81 C ATOM 747 CG LYS A 48 5.943 11.402 -2.496 1.00 1.47 C ATOM 748 CD LYS A 48 5.063 12.199 -3.463 1.00 1.80 C ATOM 749 CE LYS A 48 5.504 11.920 -4.901 1.00 2.35 C ATOM 750 NZ LYS A 48 5.160 13.088 -5.761 1.00 3.12 N ATOM 0 H LYS A 48 5.075 7.517 -2.034 1.00 0.60 H new ATOM 0 HA LYS A 48 7.332 9.321 -1.770 1.00 0.72 H new ATOM 0 HB2 LYS A 48 5.297 9.513 -3.323 1.00 0.81 H new ATOM 0 HB3 LYS A 48 4.380 10.025 -1.920 1.00 0.81 H new ATOM 0 HG2 LYS A 48 5.976 11.897 -1.525 1.00 1.47 H new ATOM 0 HG3 LYS A 48 6.967 11.362 -2.868 1.00 1.47 H new ATOM 0 HD2 LYS A 48 4.017 11.922 -3.332 1.00 1.80 H new ATOM 0 HD3 LYS A 48 5.140 13.265 -3.248 1.00 1.80 H new ATOM 0 HE2 LYS A 48 6.578 11.734 -4.934 1.00 2.35 H new ATOM 0 HE3 LYS A 48 5.013 11.022 -5.276 1.00 2.35 H new ATOM 0 HZ1 LYS A 48 5.459 12.899 -6.739 1.00 3.12 H new ATOM 0 HZ2 LYS A 48 4.132 13.245 -5.738 1.00 3.12 H new ATOM 0 HZ3 LYS A 48 5.648 13.935 -5.407 1.00 3.12 H new ATOM 764 N TYR A 49 5.119 9.075 0.652 1.00 0.68 N ATOM 765 CA TYR A 49 4.864 9.382 2.086 1.00 0.78 C ATOM 766 C TYR A 49 6.037 8.810 2.905 1.00 0.76 C ATOM 767 O TYR A 49 6.716 7.924 2.426 1.00 0.82 O ATOM 768 CB TYR A 49 3.548 8.676 2.475 1.00 1.02 C ATOM 769 CG TYR A 49 2.811 9.409 3.572 1.00 0.97 C ATOM 770 CD1 TYR A 49 2.747 10.808 3.587 1.00 2.34 C ATOM 771 CD2 TYR A 49 2.187 8.672 4.586 1.00 1.21 C ATOM 772 CE1 TYR A 49 2.068 11.461 4.615 1.00 2.79 C ATOM 773 CE2 TYR A 49 1.506 9.331 5.613 1.00 1.27 C ATOM 774 CZ TYR A 49 1.448 10.726 5.629 1.00 1.85 C ATOM 775 OH TYR A 49 0.778 11.379 6.643 1.00 2.43 O ATOM 0 H TYR A 49 4.444 8.437 0.229 1.00 0.68 H new ATOM 0 HA TYR A 49 4.781 10.453 2.272 1.00 0.78 H new ATOM 0 HB2 TYR A 49 2.906 8.598 1.597 1.00 1.02 H new ATOM 0 HB3 TYR A 49 3.766 7.659 2.802 1.00 1.02 H new ATOM 0 HD1 TYR A 49 3.223 11.380 2.804 1.00 2.34 H new ATOM 0 HD2 TYR A 49 2.232 7.593 4.574 1.00 1.21 H new ATOM 0 HE1 TYR A 49 2.021 12.540 4.628 1.00 2.79 H new ATOM 0 HE2 TYR A 49 1.025 8.761 6.394 1.00 1.27 H new ATOM 0 HH TYR A 49 0.376 12.201 6.293 1.00 2.43 H new ATOM 785 N PRO A 50 6.263 9.302 4.117 1.00 0.84 N ATOM 786 CA PRO A 50 7.365 8.787 4.948 1.00 0.93 C ATOM 787 C PRO A 50 7.116 7.323 5.357 1.00 0.90 C ATOM 788 O PRO A 50 7.953 6.723 5.999 1.00 1.06 O ATOM 789 CB PRO A 50 7.396 9.702 6.182 1.00 1.13 C ATOM 790 CG PRO A 50 6.311 10.786 5.985 1.00 1.20 C ATOM 791 CD PRO A 50 5.487 10.389 4.754 1.00 0.99 C ATOM 0 HA PRO A 50 8.313 8.793 4.410 1.00 0.93 H new ATOM 0 HB2 PRO A 50 7.205 9.129 7.089 1.00 1.13 H new ATOM 0 HB3 PRO A 50 8.379 10.160 6.295 1.00 1.13 H new ATOM 0 HG2 PRO A 50 5.674 10.857 6.867 1.00 1.20 H new ATOM 0 HG3 PRO A 50 6.768 11.765 5.842 1.00 1.20 H new ATOM 0 HD2 PRO A 50 4.490 10.051 5.037 1.00 0.99 H new ATOM 0 HD3 PRO A 50 5.357 11.232 4.076 1.00 0.99 H new ATOM 799 N HIS A 51 5.973 6.745 5.002 1.00 0.86 N ATOM 800 CA HIS A 51 5.666 5.326 5.356 1.00 1.03 C ATOM 801 C HIS A 51 5.999 5.020 6.821 1.00 0.97 C ATOM 802 O HIS A 51 6.206 5.912 7.621 1.00 1.66 O ATOM 803 CB HIS A 51 6.400 4.363 4.400 1.00 1.56 C ATOM 804 CG HIS A 51 7.892 4.535 4.499 1.00 1.38 C ATOM 805 ND1 HIS A 51 8.601 4.237 5.653 1.00 2.55 N ATOM 806 CD2 HIS A 51 8.823 4.974 3.591 1.00 2.25 C ATOM 807 CE1 HIS A 51 9.899 4.499 5.409 1.00 3.14 C ATOM 808 NE2 HIS A 51 10.089 4.950 4.167 1.00 2.92 N ATOM 0 H HIS A 51 5.238 7.215 4.474 1.00 0.86 H new ATOM 0 HA HIS A 51 4.593 5.176 5.238 1.00 1.03 H new ATOM 0 HB2 HIS A 51 6.133 3.334 4.639 1.00 1.56 H new ATOM 0 HB3 HIS A 51 6.077 4.546 3.375 1.00 1.56 H new ATOM 0 HD2 HIS A 51 8.605 5.290 2.582 1.00 2.25 H new ATOM 0 HE1 HIS A 51 10.691 4.361 6.131 1.00 3.14 H new ATOM 0 HE2 HIS A 51 10.972 5.219 3.734 1.00 2.92 H new ATOM 816 N LYS A 52 6.008 3.761 7.181 1.00 0.87 N ATOM 817 CA LYS A 52 6.272 3.364 8.592 1.00 1.09 C ATOM 818 C LYS A 52 5.245 4.069 9.494 1.00 1.16 C ATOM 819 O LYS A 52 5.467 5.173 9.956 1.00 2.00 O ATOM 820 CB LYS A 52 7.714 3.754 8.980 1.00 1.48 C ATOM 821 CG LYS A 52 7.935 3.624 10.499 1.00 1.94 C ATOM 822 CD LYS A 52 7.696 2.179 10.944 1.00 2.67 C ATOM 823 CE LYS A 52 7.493 2.137 12.461 1.00 3.53 C ATOM 824 NZ LYS A 52 8.787 1.816 13.126 1.00 4.50 N ATOM 0 H LYS A 52 5.841 2.982 6.544 1.00 0.87 H new ATOM 0 HA LYS A 52 6.173 2.285 8.713 1.00 1.09 H new ATOM 0 HB2 LYS A 52 8.421 3.116 8.451 1.00 1.48 H new ATOM 0 HB3 LYS A 52 7.913 4.779 8.667 1.00 1.48 H new ATOM 0 HG2 LYS A 52 8.950 3.928 10.754 1.00 1.94 H new ATOM 0 HG3 LYS A 52 7.259 4.293 11.031 1.00 1.94 H new ATOM 0 HD2 LYS A 52 6.820 1.772 10.438 1.00 2.67 H new ATOM 0 HD3 LYS A 52 8.545 1.556 10.663 1.00 2.67 H new ATOM 0 HE2 LYS A 52 7.118 3.097 12.815 1.00 3.53 H new ATOM 0 HE3 LYS A 52 6.744 1.388 12.718 1.00 3.53 H new ATOM 0 HZ1 LYS A 52 8.650 1.787 14.157 1.00 4.50 H new ATOM 0 HZ2 LYS A 52 9.127 0.890 12.796 1.00 4.50 H new ATOM 0 HZ3 LYS A 52 9.489 2.546 12.890 1.00 4.50 H new ATOM 838 N ILE A 53 4.119 3.444 9.722 1.00 1.21 N ATOM 839 CA ILE A 53 3.064 4.079 10.566 1.00 1.41 C ATOM 840 C ILE A 53 2.568 3.090 11.626 1.00 1.50 C ATOM 841 O ILE A 53 2.128 2.000 11.314 1.00 1.60 O ATOM 842 CB ILE A 53 1.896 4.510 9.668 1.00 1.45 C ATOM 843 CG1 ILE A 53 1.309 3.283 8.944 1.00 1.77 C ATOM 844 CG2 ILE A 53 2.402 5.516 8.629 1.00 1.83 C ATOM 845 CD1 ILE A 53 -0.027 2.889 9.586 1.00 2.68 C ATOM 0 H ILE A 53 3.885 2.520 9.359 1.00 1.21 H new ATOM 0 HA ILE A 53 3.481 4.950 11.072 1.00 1.41 H new ATOM 0 HB ILE A 53 1.121 4.969 10.282 1.00 1.45 H new ATOM 0 HG12 ILE A 53 1.163 3.509 7.888 1.00 1.77 H new ATOM 0 HG13 ILE A 53 2.009 2.449 8.998 1.00 1.77 H new ATOM 0 HG21 ILE A 53 1.576 5.825 7.989 1.00 1.83 H new ATOM 0 HG22 ILE A 53 2.813 6.388 9.137 1.00 1.83 H new ATOM 0 HG23 ILE A 53 3.178 5.052 8.021 1.00 1.83 H new ATOM 0 HD11 ILE A 53 -0.437 2.021 9.070 1.00 2.68 H new ATOM 0 HD12 ILE A 53 0.132 2.645 10.636 1.00 2.68 H new ATOM 0 HD13 ILE A 53 -0.727 3.721 9.509 1.00 2.68 H new ATOM 857 N LYS A 54 2.631 3.471 12.877 1.00 1.83 N ATOM 858 CA LYS A 54 2.160 2.570 13.967 1.00 2.00 C ATOM 859 C LYS A 54 0.675 2.836 14.241 1.00 1.83 C ATOM 860 O LYS A 54 0.273 3.087 15.364 1.00 2.55 O ATOM 861 CB LYS A 54 2.979 2.837 15.232 1.00 2.76 C ATOM 862 CG LYS A 54 4.381 2.249 15.065 1.00 3.86 C ATOM 863 CD LYS A 54 5.396 3.128 15.799 1.00 4.41 C ATOM 864 CE LYS A 54 5.174 3.015 17.309 1.00 4.77 C ATOM 865 NZ LYS A 54 5.956 4.074 18.006 1.00 5.11 N ATOM 0 H LYS A 54 2.991 4.373 13.189 1.00 1.83 H new ATOM 0 HA LYS A 54 2.288 1.530 13.668 1.00 2.00 H new ATOM 0 HB2 LYS A 54 3.042 3.909 15.418 1.00 2.76 H new ATOM 0 HB3 LYS A 54 2.487 2.392 16.097 1.00 2.76 H new ATOM 0 HG2 LYS A 54 4.410 1.234 15.461 1.00 3.86 H new ATOM 0 HG3 LYS A 54 4.637 2.186 14.007 1.00 3.86 H new ATOM 0 HD2 LYS A 54 6.410 2.819 15.546 1.00 4.41 H new ATOM 0 HD3 LYS A 54 5.290 4.166 15.482 1.00 4.41 H new ATOM 0 HE2 LYS A 54 4.114 3.119 17.540 1.00 4.77 H new ATOM 0 HE3 LYS A 54 5.482 2.030 17.660 1.00 4.77 H new ATOM 0 HZ1 LYS A 54 5.806 3.998 19.032 1.00 5.11 H new ATOM 0 HZ2 LYS A 54 6.967 3.955 17.794 1.00 5.11 H new ATOM 0 HZ3 LYS A 54 5.642 5.010 17.679 1.00 5.11 H new ATOM 879 N SER A 55 -0.144 2.782 13.220 1.00 1.93 N ATOM 880 CA SER A 55 -1.605 3.030 13.408 1.00 1.82 C ATOM 881 C SER A 55 -2.390 2.364 12.271 1.00 1.68 C ATOM 882 O SER A 55 -2.935 1.287 12.435 1.00 2.81 O ATOM 883 CB SER A 55 -1.872 4.537 13.412 1.00 2.18 C ATOM 884 OG SER A 55 -0.914 5.186 12.586 1.00 3.60 O ATOM 0 H SER A 55 0.138 2.576 12.262 1.00 1.93 H new ATOM 0 HA SER A 55 -1.926 2.607 14.360 1.00 1.82 H new ATOM 0 HB2 SER A 55 -2.879 4.740 13.049 1.00 2.18 H new ATOM 0 HB3 SER A 55 -1.815 4.925 14.429 1.00 2.18 H new ATOM 0 HG SER A 55 -1.083 6.151 12.585 1.00 3.60 H new ATOM 890 N GLY A 56 -2.453 2.992 11.122 1.00 1.63 N ATOM 891 CA GLY A 56 -3.202 2.395 9.975 1.00 1.53 C ATOM 892 C GLY A 56 -4.161 3.432 9.382 1.00 1.31 C ATOM 893 O GLY A 56 -4.486 3.386 8.211 1.00 1.42 O ATOM 0 H GLY A 56 -2.017 3.894 10.930 1.00 1.63 H new ATOM 0 HA2 GLY A 56 -2.503 2.054 9.211 1.00 1.53 H new ATOM 0 HA3 GLY A 56 -3.760 1.520 10.309 1.00 1.53 H new ATOM 897 N ALA A 57 -4.618 4.362 10.183 1.00 1.18 N ATOM 898 CA ALA A 57 -5.560 5.406 9.675 1.00 1.14 C ATOM 899 C ALA A 57 -4.865 6.294 8.633 1.00 0.98 C ATOM 900 O ALA A 57 -5.517 7.006 7.892 1.00 0.95 O ATOM 901 CB ALA A 57 -6.030 6.274 10.843 1.00 1.26 C ATOM 0 H ALA A 57 -4.378 4.443 11.171 1.00 1.18 H new ATOM 0 HA ALA A 57 -6.413 4.914 9.208 1.00 1.14 H new ATOM 0 HB1 ALA A 57 -6.717 7.037 10.476 1.00 1.26 H new ATOM 0 HB2 ALA A 57 -6.539 5.650 11.578 1.00 1.26 H new ATOM 0 HB3 ALA A 57 -5.170 6.755 11.308 1.00 1.26 H new ATOM 907 N GLU A 58 -3.556 6.270 8.575 1.00 0.99 N ATOM 908 CA GLU A 58 -2.827 7.122 7.587 1.00 0.93 C ATOM 909 C GLU A 58 -3.146 6.672 6.156 1.00 0.84 C ATOM 910 O GLU A 58 -3.030 7.438 5.220 1.00 0.90 O ATOM 911 CB GLU A 58 -1.320 7.006 7.835 1.00 1.08 C ATOM 912 CG GLU A 58 -0.892 5.537 7.743 1.00 3.23 C ATOM 913 CD GLU A 58 -0.313 5.258 6.354 1.00 4.93 C ATOM 914 OE1 GLU A 58 0.378 6.121 5.838 1.00 5.37 O ATOM 915 OE2 GLU A 58 -0.572 4.187 5.831 1.00 6.35 O ATOM 0 H GLU A 58 -2.960 5.695 9.171 1.00 0.99 H new ATOM 0 HA GLU A 58 -3.145 8.158 7.708 1.00 0.93 H new ATOM 0 HB2 GLU A 58 -0.774 7.600 7.102 1.00 1.08 H new ATOM 0 HB3 GLU A 58 -1.072 7.406 8.818 1.00 1.08 H new ATOM 0 HG2 GLU A 58 -0.149 5.315 8.509 1.00 3.23 H new ATOM 0 HG3 GLU A 58 -1.746 4.886 7.930 1.00 3.23 H new ATOM 922 N ALA A 59 -3.535 5.436 5.976 1.00 0.86 N ATOM 923 CA ALA A 59 -3.849 4.937 4.603 1.00 0.88 C ATOM 924 C ALA A 59 -5.168 5.542 4.105 1.00 0.86 C ATOM 925 O ALA A 59 -5.422 5.590 2.916 1.00 0.97 O ATOM 926 CB ALA A 59 -3.971 3.412 4.636 1.00 1.05 C ATOM 0 H ALA A 59 -3.649 4.749 6.722 1.00 0.86 H new ATOM 0 HA ALA A 59 -3.047 5.232 3.926 1.00 0.88 H new ATOM 0 HB1 ALA A 59 -4.200 3.044 3.636 1.00 1.05 H new ATOM 0 HB2 ALA A 59 -3.030 2.979 4.975 1.00 1.05 H new ATOM 0 HB3 ALA A 59 -4.770 3.126 5.320 1.00 1.05 H new ATOM 932 N LYS A 60 -6.015 5.989 5.001 1.00 0.85 N ATOM 933 CA LYS A 60 -7.323 6.574 4.578 1.00 0.97 C ATOM 934 C LYS A 60 -7.187 8.084 4.350 1.00 0.85 C ATOM 935 O LYS A 60 -7.787 8.636 3.446 1.00 1.00 O ATOM 936 CB LYS A 60 -8.366 6.320 5.669 1.00 1.17 C ATOM 937 CG LYS A 60 -9.769 6.588 5.115 1.00 2.04 C ATOM 938 CD LYS A 60 -10.757 5.585 5.714 1.00 2.20 C ATOM 939 CE LYS A 60 -12.148 5.819 5.120 1.00 3.29 C ATOM 940 NZ LYS A 60 -13.087 4.781 5.631 1.00 3.60 N ATOM 0 H LYS A 60 -5.855 5.973 6.008 1.00 0.85 H new ATOM 0 HA LYS A 60 -7.634 6.104 3.645 1.00 0.97 H new ATOM 0 HB2 LYS A 60 -8.294 5.291 6.022 1.00 1.17 H new ATOM 0 HB3 LYS A 60 -8.174 6.965 6.526 1.00 1.17 H new ATOM 0 HG2 LYS A 60 -10.078 7.605 5.355 1.00 2.04 H new ATOM 0 HG3 LYS A 60 -9.764 6.504 4.028 1.00 2.04 H new ATOM 0 HD2 LYS A 60 -10.428 4.567 5.506 1.00 2.20 H new ATOM 0 HD3 LYS A 60 -10.790 5.694 6.798 1.00 2.20 H new ATOM 0 HE2 LYS A 60 -12.507 6.813 5.388 1.00 3.29 H new ATOM 0 HE3 LYS A 60 -12.102 5.779 4.032 1.00 3.29 H new ATOM 0 HZ1 LYS A 60 -14.032 4.939 5.228 1.00 3.60 H new ATOM 0 HZ2 LYS A 60 -12.746 3.838 5.354 1.00 3.60 H new ATOM 0 HZ3 LYS A 60 -13.139 4.840 6.668 1.00 3.60 H new ATOM 954 N LYS A 61 -6.417 8.759 5.168 1.00 0.75 N ATOM 955 CA LYS A 61 -6.260 10.237 5.005 1.00 0.87 C ATOM 956 C LYS A 61 -5.582 10.553 3.667 1.00 0.89 C ATOM 957 O LYS A 61 -5.889 11.542 3.032 1.00 1.09 O ATOM 958 CB LYS A 61 -5.418 10.799 6.157 1.00 0.96 C ATOM 959 CG LYS A 61 -4.034 10.145 6.163 1.00 1.52 C ATOM 960 CD LYS A 61 -3.251 10.626 7.385 1.00 2.13 C ATOM 961 CE LYS A 61 -1.756 10.419 7.146 1.00 3.02 C ATOM 962 NZ LYS A 61 -1.007 10.715 8.400 1.00 4.24 N ATOM 0 H LYS A 61 -5.891 8.350 5.941 1.00 0.75 H new ATOM 0 HA LYS A 61 -7.247 10.700 5.019 1.00 0.87 H new ATOM 0 HB2 LYS A 61 -5.318 11.879 6.052 1.00 0.96 H new ATOM 0 HB3 LYS A 61 -5.919 10.616 7.107 1.00 0.96 H new ATOM 0 HG2 LYS A 61 -4.132 9.060 6.184 1.00 1.52 H new ATOM 0 HG3 LYS A 61 -3.496 10.398 5.250 1.00 1.52 H new ATOM 0 HD2 LYS A 61 -3.458 11.680 7.571 1.00 2.13 H new ATOM 0 HD3 LYS A 61 -3.568 10.078 8.272 1.00 2.13 H new ATOM 0 HE2 LYS A 61 -1.566 9.393 6.830 1.00 3.02 H new ATOM 0 HE3 LYS A 61 -1.412 11.070 6.342 1.00 3.02 H new ATOM 0 HZ1 LYS A 61 -0.100 11.166 8.164 1.00 4.24 H new ATOM 0 HZ2 LYS A 61 -1.568 11.357 8.996 1.00 4.24 H new ATOM 0 HZ3 LYS A 61 -0.830 9.829 8.916 1.00 4.24 H new ATOM 976 N LEU A 62 -4.663 9.722 3.239 1.00 0.82 N ATOM 977 CA LEU A 62 -3.960 9.977 1.942 1.00 1.03 C ATOM 978 C LEU A 62 -4.997 10.002 0.793 1.00 1.23 C ATOM 979 O LEU A 62 -5.576 8.977 0.493 1.00 1.35 O ATOM 980 CB LEU A 62 -2.945 8.858 1.680 1.00 1.10 C ATOM 981 CG LEU A 62 -1.970 8.749 2.858 1.00 1.05 C ATOM 982 CD1 LEU A 62 -1.467 7.310 2.970 1.00 1.11 C ATOM 983 CD2 LEU A 62 -0.779 9.684 2.633 1.00 1.06 C ATOM 0 H LEU A 62 -4.369 8.878 3.731 1.00 0.82 H new ATOM 0 HA LEU A 62 -3.443 10.935 1.993 1.00 1.03 H new ATOM 0 HB2 LEU A 62 -3.464 7.910 1.538 1.00 1.10 H new ATOM 0 HB3 LEU A 62 -2.396 9.061 0.760 1.00 1.10 H new ATOM 0 HG LEU A 62 -2.484 9.032 3.777 1.00 1.05 H new ATOM 0 HD11 LEU A 62 -0.774 7.231 3.807 1.00 1.11 H new ATOM 0 HD12 LEU A 62 -2.312 6.641 3.134 1.00 1.11 H new ATOM 0 HD13 LEU A 62 -0.956 7.030 2.048 1.00 1.11 H new ATOM 0 HD21 LEU A 62 -0.089 9.603 3.473 1.00 1.06 H new ATOM 0 HD22 LEU A 62 -0.265 9.404 1.713 1.00 1.06 H new ATOM 0 HD23 LEU A 62 -1.133 10.712 2.553 1.00 1.06 H new ATOM 995 N PRO A 63 -5.222 11.158 0.177 1.00 1.48 N ATOM 996 CA PRO A 63 -6.204 11.257 -0.922 1.00 1.73 C ATOM 997 C PRO A 63 -5.779 10.375 -2.101 1.00 1.95 C ATOM 998 O PRO A 63 -4.606 10.148 -2.326 1.00 2.59 O ATOM 999 CB PRO A 63 -6.201 12.739 -1.329 1.00 2.13 C ATOM 1000 CG PRO A 63 -5.165 13.472 -0.443 1.00 2.22 C ATOM 1001 CD PRO A 63 -4.543 12.435 0.504 1.00 1.77 C ATOM 0 HA PRO A 63 -7.195 10.919 -0.618 1.00 1.73 H new ATOM 0 HB2 PRO A 63 -5.945 12.845 -2.383 1.00 2.13 H new ATOM 0 HB3 PRO A 63 -7.192 13.173 -1.197 1.00 2.13 H new ATOM 0 HG2 PRO A 63 -4.396 13.937 -1.059 1.00 2.22 H new ATOM 0 HG3 PRO A 63 -5.644 14.270 0.125 1.00 2.22 H new ATOM 0 HD2 PRO A 63 -3.466 12.359 0.353 1.00 1.77 H new ATOM 0 HD3 PRO A 63 -4.700 12.709 1.547 1.00 1.77 H new ATOM 1009 N GLY A 64 -6.731 9.883 -2.854 1.00 2.46 N ATOM 1010 CA GLY A 64 -6.397 9.019 -4.024 1.00 2.81 C ATOM 1011 C GLY A 64 -6.482 7.547 -3.619 1.00 2.63 C ATOM 1012 O GLY A 64 -7.023 6.728 -4.338 1.00 2.91 O ATOM 0 H GLY A 64 -7.727 10.044 -2.707 1.00 2.46 H new ATOM 0 HA2 GLY A 64 -7.085 9.220 -4.845 1.00 2.81 H new ATOM 0 HA3 GLY A 64 -5.394 9.250 -4.384 1.00 2.81 H new ATOM 1016 N VAL A 65 -5.946 7.205 -2.474 1.00 2.36 N ATOM 1017 CA VAL A 65 -5.985 5.785 -2.018 1.00 2.33 C ATOM 1018 C VAL A 65 -6.568 5.721 -0.603 1.00 2.13 C ATOM 1019 O VAL A 65 -6.331 6.591 0.213 1.00 2.70 O ATOM 1020 CB VAL A 65 -4.562 5.215 -2.010 1.00 2.63 C ATOM 1021 CG1 VAL A 65 -4.602 3.722 -1.665 1.00 2.53 C ATOM 1022 CG2 VAL A 65 -3.924 5.401 -3.390 1.00 3.30 C ATOM 0 H VAL A 65 -5.482 7.851 -1.835 1.00 2.36 H new ATOM 0 HA VAL A 65 -6.608 5.201 -2.695 1.00 2.33 H new ATOM 0 HB VAL A 65 -3.971 5.743 -1.262 1.00 2.63 H new ATOM 0 HG11 VAL A 65 -3.588 3.322 -1.661 1.00 2.53 H new ATOM 0 HG12 VAL A 65 -5.049 3.588 -0.680 1.00 2.53 H new ATOM 0 HG13 VAL A 65 -5.198 3.193 -2.409 1.00 2.53 H new ATOM 0 HG21 VAL A 65 -2.913 4.995 -3.381 1.00 3.30 H new ATOM 0 HG22 VAL A 65 -4.518 4.878 -4.139 1.00 3.30 H new ATOM 0 HG23 VAL A 65 -3.886 6.463 -3.633 1.00 3.30 H new ATOM 1032 N GLY A 66 -7.328 4.695 -0.310 1.00 1.82 N ATOM 1033 CA GLY A 66 -7.929 4.564 1.051 1.00 2.15 C ATOM 1034 C GLY A 66 -8.857 3.349 1.084 1.00 1.68 C ATOM 1035 O GLY A 66 -9.371 2.923 0.066 1.00 2.53 O ATOM 0 H GLY A 66 -7.558 3.941 -0.957 1.00 1.82 H new ATOM 0 HA2 GLY A 66 -7.143 4.455 1.798 1.00 2.15 H new ATOM 0 HA3 GLY A 66 -8.485 5.467 1.303 1.00 2.15 H new ATOM 1039 N THR A 67 -9.076 2.788 2.249 1.00 2.13 N ATOM 1040 CA THR A 67 -9.972 1.596 2.362 1.00 2.04 C ATOM 1041 C THR A 67 -9.407 0.448 1.522 1.00 1.71 C ATOM 1042 O THR A 67 -8.538 0.646 0.696 1.00 2.92 O ATOM 1043 CB THR A 67 -11.374 1.955 1.860 1.00 2.65 C ATOM 1044 OG1 THR A 67 -11.610 3.340 2.067 1.00 3.74 O ATOM 1045 CG2 THR A 67 -12.417 1.138 2.625 1.00 3.44 C ATOM 0 H THR A 67 -8.671 3.106 3.129 1.00 2.13 H new ATOM 0 HA THR A 67 -10.030 1.287 3.406 1.00 2.04 H new ATOM 0 HB THR A 67 -11.448 1.729 0.796 1.00 2.65 H new ATOM 0 HG1 THR A 67 -12.506 3.571 1.745 1.00 3.74 H new ATOM 0 HG21 THR A 67 -13.414 1.394 2.267 1.00 3.44 H new ATOM 0 HG22 THR A 67 -12.236 0.075 2.465 1.00 3.44 H new ATOM 0 HG23 THR A 67 -12.345 1.362 3.689 1.00 3.44 H new ATOM 1053 N LYS A 68 -9.897 -0.749 1.730 1.00 1.50 N ATOM 1054 CA LYS A 68 -9.402 -1.926 0.953 1.00 1.17 C ATOM 1055 C LYS A 68 -7.889 -2.106 1.179 1.00 1.03 C ATOM 1056 O LYS A 68 -7.479 -2.806 2.086 1.00 1.25 O ATOM 1057 CB LYS A 68 -9.705 -1.723 -0.538 1.00 1.77 C ATOM 1058 CG LYS A 68 -11.184 -2.014 -0.801 1.00 2.66 C ATOM 1059 CD LYS A 68 -11.343 -2.636 -2.191 1.00 3.06 C ATOM 1060 CE LYS A 68 -11.653 -1.537 -3.210 1.00 4.91 C ATOM 1061 NZ LYS A 68 -10.379 -0.985 -3.748 1.00 6.33 N ATOM 0 H LYS A 68 -10.625 -0.962 2.411 1.00 1.50 H new ATOM 0 HA LYS A 68 -9.911 -2.827 1.295 1.00 1.17 H new ATOM 0 HB2 LYS A 68 -9.466 -0.701 -0.833 1.00 1.77 H new ATOM 0 HB3 LYS A 68 -9.081 -2.383 -1.140 1.00 1.77 H new ATOM 0 HG2 LYS A 68 -11.573 -2.692 -0.041 1.00 2.66 H new ATOM 0 HG3 LYS A 68 -11.764 -1.094 -0.734 1.00 2.66 H new ATOM 0 HD2 LYS A 68 -10.430 -3.161 -2.473 1.00 3.06 H new ATOM 0 HD3 LYS A 68 -12.145 -3.374 -2.181 1.00 3.06 H new ATOM 0 HE2 LYS A 68 -12.259 -1.939 -4.022 1.00 4.91 H new ATOM 0 HE3 LYS A 68 -12.235 -0.744 -2.740 1.00 4.91 H new ATOM 0 HZ1 LYS A 68 -10.589 -0.238 -4.441 1.00 6.33 H new ATOM 0 HZ2 LYS A 68 -9.817 -0.587 -2.969 1.00 6.33 H new ATOM 0 HZ3 LYS A 68 -9.840 -1.744 -4.211 1.00 6.33 H new ATOM 1075 N ILE A 69 -7.053 -1.488 0.370 1.00 0.79 N ATOM 1076 CA ILE A 69 -5.576 -1.634 0.553 1.00 0.69 C ATOM 1077 C ILE A 69 -5.170 -1.132 1.944 1.00 0.67 C ATOM 1078 O ILE A 69 -4.150 -1.527 2.473 1.00 0.69 O ATOM 1079 CB ILE A 69 -4.847 -0.824 -0.529 1.00 0.62 C ATOM 1080 CG1 ILE A 69 -5.266 -1.331 -1.919 1.00 0.67 C ATOM 1081 CG2 ILE A 69 -3.327 -0.968 -0.367 1.00 0.80 C ATOM 1082 CD1 ILE A 69 -4.889 -2.809 -2.083 1.00 2.25 C ATOM 0 H ILE A 69 -7.334 -0.890 -0.407 1.00 0.79 H new ATOM 0 HA ILE A 69 -5.302 -2.685 0.465 1.00 0.69 H new ATOM 0 HB ILE A 69 -5.115 0.227 -0.425 1.00 0.62 H new ATOM 0 HG12 ILE A 69 -6.341 -1.206 -2.050 1.00 0.67 H new ATOM 0 HG13 ILE A 69 -4.779 -0.737 -2.692 1.00 0.67 H new ATOM 0 HG21 ILE A 69 -2.822 -0.389 -1.140 1.00 0.80 H new ATOM 0 HG22 ILE A 69 -3.029 -0.600 0.615 1.00 0.80 H new ATOM 0 HG23 ILE A 69 -3.049 -2.018 -0.460 1.00 0.80 H new ATOM 0 HD11 ILE A 69 -5.192 -3.154 -3.072 1.00 2.25 H new ATOM 0 HD12 ILE A 69 -3.811 -2.924 -1.973 1.00 2.25 H new ATOM 0 HD13 ILE A 69 -5.396 -3.401 -1.321 1.00 2.25 H new ATOM 1094 N ALA A 70 -5.957 -0.266 2.541 1.00 0.70 N ATOM 1095 CA ALA A 70 -5.614 0.265 3.900 1.00 0.74 C ATOM 1096 C ALA A 70 -5.403 -0.895 4.881 1.00 0.74 C ATOM 1097 O ALA A 70 -4.528 -0.852 5.726 1.00 0.71 O ATOM 1098 CB ALA A 70 -6.757 1.149 4.402 1.00 0.82 C ATOM 0 H ALA A 70 -6.824 0.096 2.144 1.00 0.70 H new ATOM 0 HA ALA A 70 -4.696 0.848 3.833 1.00 0.74 H new ATOM 0 HB1 ALA A 70 -6.510 1.537 5.390 1.00 0.82 H new ATOM 0 HB2 ALA A 70 -6.904 1.980 3.713 1.00 0.82 H new ATOM 0 HB3 ALA A 70 -7.673 0.561 4.461 1.00 0.82 H new ATOM 1104 N GLU A 71 -6.196 -1.931 4.769 1.00 0.83 N ATOM 1105 CA GLU A 71 -6.046 -3.097 5.687 1.00 0.88 C ATOM 1106 C GLU A 71 -4.713 -3.795 5.407 1.00 0.76 C ATOM 1107 O GLU A 71 -4.062 -4.294 6.306 1.00 0.72 O ATOM 1108 CB GLU A 71 -7.197 -4.080 5.453 1.00 1.09 C ATOM 1109 CG GLU A 71 -8.408 -3.656 6.287 1.00 2.00 C ATOM 1110 CD GLU A 71 -8.233 -4.140 7.727 1.00 2.76 C ATOM 1111 OE1 GLU A 71 -7.116 -4.088 8.217 1.00 3.93 O ATOM 1112 OE2 GLU A 71 -9.217 -4.554 8.316 1.00 3.38 O ATOM 0 H GLU A 71 -6.942 -2.018 4.079 1.00 0.83 H new ATOM 0 HA GLU A 71 -6.067 -2.753 6.721 1.00 0.88 H new ATOM 0 HB2 GLU A 71 -7.460 -4.103 4.396 1.00 1.09 H new ATOM 0 HB3 GLU A 71 -6.889 -5.089 5.727 1.00 1.09 H new ATOM 0 HG2 GLU A 71 -8.514 -2.571 6.267 1.00 2.00 H new ATOM 0 HG3 GLU A 71 -9.320 -4.073 5.861 1.00 2.00 H new ATOM 1119 N LYS A 72 -4.305 -3.831 4.164 1.00 0.78 N ATOM 1120 CA LYS A 72 -3.014 -4.493 3.810 1.00 0.77 C ATOM 1121 C LYS A 72 -1.853 -3.715 4.435 1.00 0.64 C ATOM 1122 O LYS A 72 -0.858 -4.288 4.841 1.00 0.68 O ATOM 1123 CB LYS A 72 -2.855 -4.512 2.289 1.00 0.92 C ATOM 1124 CG LYS A 72 -1.966 -5.688 1.883 1.00 1.24 C ATOM 1125 CD LYS A 72 -2.831 -6.930 1.660 1.00 1.49 C ATOM 1126 CE LYS A 72 -2.225 -7.779 0.542 1.00 1.85 C ATOM 1127 NZ LYS A 72 -3.315 -8.459 -0.214 1.00 2.36 N ATOM 0 H LYS A 72 -4.813 -3.429 3.376 1.00 0.78 H new ATOM 0 HA LYS A 72 -3.012 -5.515 4.190 1.00 0.77 H new ATOM 0 HB2 LYS A 72 -3.831 -4.599 1.812 1.00 0.92 H new ATOM 0 HB3 LYS A 72 -2.415 -3.575 1.947 1.00 0.92 H new ATOM 0 HG2 LYS A 72 -1.418 -5.446 0.973 1.00 1.24 H new ATOM 0 HG3 LYS A 72 -1.225 -5.882 2.659 1.00 1.24 H new ATOM 0 HD2 LYS A 72 -2.894 -7.512 2.579 1.00 1.49 H new ATOM 0 HD3 LYS A 72 -3.847 -6.636 1.398 1.00 1.49 H new ATOM 0 HE2 LYS A 72 -1.640 -7.151 -0.129 1.00 1.85 H new ATOM 0 HE3 LYS A 72 -1.543 -8.519 0.962 1.00 1.85 H new ATOM 0 HZ1 LYS A 72 -2.902 -9.036 -0.974 1.00 2.36 H new ATOM 0 HZ2 LYS A 72 -3.855 -9.071 0.431 1.00 2.36 H new ATOM 0 HZ3 LYS A 72 -3.949 -7.745 -0.627 1.00 2.36 H new ATOM 1141 N ILE A 73 -1.977 -2.413 4.519 1.00 0.57 N ATOM 1142 CA ILE A 73 -0.887 -1.590 5.121 1.00 0.51 C ATOM 1143 C ILE A 73 -0.736 -1.976 6.593 1.00 0.49 C ATOM 1144 O ILE A 73 0.358 -2.212 7.078 1.00 0.67 O ATOM 1145 CB ILE A 73 -1.237 -0.098 5.007 1.00 0.58 C ATOM 1146 CG1 ILE A 73 -1.601 0.257 3.554 1.00 0.79 C ATOM 1147 CG2 ILE A 73 -0.036 0.745 5.449 1.00 0.62 C ATOM 1148 CD1 ILE A 73 -0.447 -0.101 2.609 1.00 0.94 C ATOM 0 H ILE A 73 -2.788 -1.886 4.196 1.00 0.57 H new ATOM 0 HA ILE A 73 0.049 -1.772 4.593 1.00 0.51 H new ATOM 0 HB ILE A 73 -2.093 0.112 5.649 1.00 0.58 H new ATOM 0 HG12 ILE A 73 -2.502 -0.280 3.257 1.00 0.79 H new ATOM 0 HG13 ILE A 73 -1.824 1.321 3.478 1.00 0.79 H new ATOM 0 HG21 ILE A 73 -0.285 1.803 5.368 1.00 0.62 H new ATOM 0 HG22 ILE A 73 0.213 0.509 6.484 1.00 0.62 H new ATOM 0 HG23 ILE A 73 0.819 0.523 4.810 1.00 0.62 H new ATOM 0 HD11 ILE A 73 -0.721 0.157 1.586 1.00 0.94 H new ATOM 0 HD12 ILE A 73 0.445 0.456 2.897 1.00 0.94 H new ATOM 0 HD13 ILE A 73 -0.243 -1.170 2.672 1.00 0.94 H new ATOM 1160 N ASP A 74 -1.833 -2.058 7.301 1.00 0.58 N ATOM 1161 CA ASP A 74 -1.774 -2.448 8.738 1.00 0.65 C ATOM 1162 C ASP A 74 -1.248 -3.882 8.846 1.00 0.65 C ATOM 1163 O ASP A 74 -0.665 -4.262 9.844 1.00 0.75 O ATOM 1164 CB ASP A 74 -3.176 -2.370 9.349 1.00 0.77 C ATOM 1165 CG ASP A 74 -3.489 -0.920 9.721 1.00 1.62 C ATOM 1166 OD1 ASP A 74 -3.679 -0.124 8.816 1.00 2.86 O ATOM 1167 OD2 ASP A 74 -3.535 -0.629 10.905 1.00 2.32 O ATOM 0 H ASP A 74 -2.769 -1.871 6.943 1.00 0.58 H new ATOM 0 HA ASP A 74 -1.110 -1.771 9.275 1.00 0.65 H new ATOM 0 HB2 ASP A 74 -3.915 -2.742 8.640 1.00 0.77 H new ATOM 0 HB3 ASP A 74 -3.235 -3.005 10.233 1.00 0.77 H new ATOM 1172 N GLU A 75 -1.447 -4.680 7.822 1.00 0.66 N ATOM 1173 CA GLU A 75 -0.956 -6.092 7.854 1.00 0.78 C ATOM 1174 C GLU A 75 0.563 -6.099 8.038 1.00 0.83 C ATOM 1175 O GLU A 75 1.099 -6.871 8.809 1.00 0.94 O ATOM 1176 CB GLU A 75 -1.316 -6.786 6.539 1.00 0.88 C ATOM 1177 CG GLU A 75 -1.299 -8.303 6.741 1.00 1.17 C ATOM 1178 CD GLU A 75 -1.165 -8.995 5.384 1.00 2.20 C ATOM 1179 OE1 GLU A 75 -0.183 -8.741 4.706 1.00 3.37 O ATOM 1180 OE2 GLU A 75 -2.045 -9.770 5.046 1.00 2.95 O ATOM 0 H GLU A 75 -1.930 -4.411 6.965 1.00 0.66 H new ATOM 0 HA GLU A 75 -1.424 -6.622 8.684 1.00 0.78 H new ATOM 0 HB2 GLU A 75 -2.302 -6.464 6.204 1.00 0.88 H new ATOM 0 HB3 GLU A 75 -0.607 -6.504 5.761 1.00 0.88 H new ATOM 0 HG2 GLU A 75 -0.469 -8.585 7.389 1.00 1.17 H new ATOM 0 HG3 GLU A 75 -2.215 -8.625 7.237 1.00 1.17 H new ATOM 1187 N PHE A 76 1.258 -5.231 7.341 1.00 0.82 N ATOM 1188 CA PHE A 76 2.748 -5.173 7.482 1.00 0.95 C ATOM 1189 C PHE A 76 3.097 -4.800 8.913 1.00 1.01 C ATOM 1190 O PHE A 76 3.912 -5.435 9.555 1.00 1.24 O ATOM 1191 CB PHE A 76 3.340 -4.109 6.542 1.00 1.05 C ATOM 1192 CG PHE A 76 2.706 -4.178 5.168 1.00 0.97 C ATOM 1193 CD1 PHE A 76 2.538 -5.411 4.523 1.00 1.94 C ATOM 1194 CD2 PHE A 76 2.296 -2.998 4.536 1.00 2.06 C ATOM 1195 CE1 PHE A 76 1.959 -5.460 3.249 1.00 2.20 C ATOM 1196 CE2 PHE A 76 1.719 -3.048 3.263 1.00 2.28 C ATOM 1197 CZ PHE A 76 1.550 -4.279 2.618 1.00 1.71 C ATOM 0 H PHE A 76 0.859 -4.562 6.682 1.00 0.82 H new ATOM 0 HA PHE A 76 3.161 -6.149 7.225 1.00 0.95 H new ATOM 0 HB2 PHE A 76 3.185 -3.117 6.967 1.00 1.05 H new ATOM 0 HB3 PHE A 76 4.417 -4.254 6.456 1.00 1.05 H new ATOM 0 HD1 PHE A 76 2.855 -6.322 5.008 1.00 1.94 H new ATOM 0 HD2 PHE A 76 2.425 -2.048 5.032 1.00 2.06 H new ATOM 0 HE1 PHE A 76 1.828 -6.410 2.752 1.00 2.20 H new ATOM 0 HE2 PHE A 76 1.404 -2.136 2.777 1.00 2.28 H new ATOM 0 HZ PHE A 76 1.105 -4.318 1.635 1.00 1.71 H new ATOM 1207 N LEU A 77 2.494 -3.760 9.401 1.00 0.97 N ATOM 1208 CA LEU A 77 2.782 -3.297 10.785 1.00 1.22 C ATOM 1209 C LEU A 77 1.788 -3.916 11.775 1.00 1.23 C ATOM 1210 O LEU A 77 1.546 -3.374 12.836 1.00 1.48 O ATOM 1211 CB LEU A 77 2.691 -1.769 10.817 1.00 1.37 C ATOM 1212 CG LEU A 77 3.541 -1.183 9.674 1.00 1.31 C ATOM 1213 CD1 LEU A 77 2.802 -0.016 9.024 1.00 1.61 C ATOM 1214 CD2 LEU A 77 4.881 -0.707 10.224 1.00 2.29 C ATOM 0 H LEU A 77 1.805 -3.202 8.896 1.00 0.97 H new ATOM 0 HA LEU A 77 3.784 -3.612 11.078 1.00 1.22 H new ATOM 0 HB2 LEU A 77 1.653 -1.453 10.712 1.00 1.37 H new ATOM 0 HB3 LEU A 77 3.043 -1.393 11.777 1.00 1.37 H new ATOM 0 HG LEU A 77 3.715 -1.954 8.924 1.00 1.31 H new ATOM 0 HD11 LEU A 77 3.408 0.394 8.216 1.00 1.61 H new ATOM 0 HD12 LEU A 77 1.851 -0.366 8.622 1.00 1.61 H new ATOM 0 HD13 LEU A 77 2.618 0.758 9.769 1.00 1.61 H new ATOM 0 HD21 LEU A 77 5.481 -0.293 9.413 1.00 2.29 H new ATOM 0 HD22 LEU A 77 4.712 0.061 10.979 1.00 2.29 H new ATOM 0 HD23 LEU A 77 5.409 -1.548 10.673 1.00 2.29 H new ATOM 1226 N ALA A 78 1.211 -5.045 11.436 1.00 1.13 N ATOM 1227 CA ALA A 78 0.234 -5.697 12.355 1.00 1.23 C ATOM 1228 C ALA A 78 0.990 -6.460 13.444 1.00 1.47 C ATOM 1229 O ALA A 78 0.597 -6.456 14.597 1.00 1.85 O ATOM 1230 CB ALA A 78 -0.643 -6.669 11.561 1.00 1.32 C ATOM 0 H ALA A 78 1.377 -5.541 10.560 1.00 1.13 H new ATOM 0 HA ALA A 78 -0.396 -4.936 12.817 1.00 1.23 H new ATOM 0 HB1 ALA A 78 -1.357 -7.146 12.232 1.00 1.32 H new ATOM 0 HB2 ALA A 78 -1.182 -6.123 10.786 1.00 1.32 H new ATOM 0 HB3 ALA A 78 -0.015 -7.431 11.099 1.00 1.32 H new