USER MOD reduce.3.24.130724 H: found=0, std=0, add=511, rem=0, adj=12 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 -172:sc= 0.00176 USER MOD Set 1.2: A 61 LYS NZ :NH3+ 172:sc=0.000552 (180deg=0) USER MOD Single : A 16 THR OG1 : rot -139:sc= -4.48! USER MOD Single : A 18 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 24 ASN : amide:sc= -0.0189 K(o=-0.019,f=-0.75) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 ASN : amide:sc= 0 X(o=0,f=0.031) USER MOD Single : A 34 HIS : no HD1:sc= -1.65! C(o=-1.6!,f=-3.6!) USER MOD Single : A 35 LYS NZ :NH3+ -166:sc= 0 (180deg=-0.139) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 ASN : amide:sc= 0 X(o=0,f=-0.39) USER MOD Single : A 39 TYR OH : rot 15:sc= -1.24 USER MOD Single : A 41 LYS NZ :NH3+ -160:sc= -0.0227 (180deg=-0.414) USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 HIS : no HD1:sc= -5.02! C(o=-5!,f=-4.8!) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 LYS NZ :NH3+ -140:sc= -0.183 (180deg=-1.03) USER MOD Single : A 55 SER OG : rot 180:sc= 0 USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 67 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 72 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.00604) USER MOD ----------------------------------------------------------------- ATOM 202 N GLY A 13 9.159 0.701 8.690 1.00 1.55 N ATOM 203 CA GLY A 13 7.908 0.734 7.875 1.00 1.75 C ATOM 204 C GLY A 13 7.848 -0.450 6.908 1.00 1.54 C ATOM 205 O GLY A 13 7.323 -1.500 7.227 1.00 2.36 O ATOM 0 HA2 GLY A 13 7.040 0.713 8.534 1.00 1.75 H new ATOM 0 HA3 GLY A 13 7.860 1.668 7.315 1.00 1.75 H new ATOM 209 N GLY A 14 8.354 -0.268 5.718 1.00 1.31 N ATOM 210 CA GLY A 14 8.301 -1.357 4.703 1.00 1.23 C ATOM 211 C GLY A 14 6.944 -1.281 4.003 1.00 1.03 C ATOM 212 O GLY A 14 6.392 -2.279 3.579 1.00 1.08 O ATOM 0 H GLY A 14 8.804 0.592 5.405 1.00 1.31 H new ATOM 0 HA2 GLY A 14 9.110 -1.245 3.981 1.00 1.23 H new ATOM 0 HA3 GLY A 14 8.431 -2.329 5.179 1.00 1.23 H new ATOM 216 N ILE A 15 6.401 -0.094 3.896 1.00 0.90 N ATOM 217 CA ILE A 15 5.078 0.084 3.246 1.00 0.77 C ATOM 218 C ILE A 15 5.238 0.062 1.734 1.00 0.65 C ATOM 219 O ILE A 15 4.762 -0.828 1.059 1.00 0.71 O ATOM 220 CB ILE A 15 4.498 1.445 3.638 1.00 0.69 C ATOM 221 CG1 ILE A 15 4.527 1.622 5.156 1.00 0.86 C ATOM 222 CG2 ILE A 15 3.058 1.541 3.153 1.00 0.68 C ATOM 223 CD1 ILE A 15 3.918 2.981 5.502 1.00 1.07 C ATOM 0 H ILE A 15 6.828 0.767 4.238 1.00 0.90 H new ATOM 0 HA ILE A 15 4.419 -0.722 3.567 1.00 0.77 H new ATOM 0 HB ILE A 15 5.101 2.227 3.177 1.00 0.69 H new ATOM 0 HG12 ILE A 15 3.967 0.822 5.641 1.00 0.86 H new ATOM 0 HG13 ILE A 15 5.551 1.562 5.524 1.00 0.86 H new ATOM 0 HG21 ILE A 15 2.644 2.510 3.432 1.00 0.68 H new ATOM 0 HG22 ILE A 15 3.031 1.433 2.069 1.00 0.68 H new ATOM 0 HG23 ILE A 15 2.466 0.748 3.611 1.00 0.68 H new ATOM 0 HD11 ILE A 15 3.932 3.121 6.583 1.00 1.07 H new ATOM 0 HD12 ILE A 15 4.498 3.772 5.026 1.00 1.07 H new ATOM 0 HD13 ILE A 15 2.889 3.020 5.144 1.00 1.07 H new ATOM 235 N THR A 16 5.890 1.060 1.204 1.00 0.57 N ATOM 236 CA THR A 16 6.073 1.150 -0.265 1.00 0.55 C ATOM 237 C THR A 16 6.850 -0.066 -0.786 1.00 0.63 C ATOM 238 O THR A 16 6.777 -0.400 -1.953 1.00 0.65 O ATOM 239 CB THR A 16 6.837 2.438 -0.618 1.00 0.61 C ATOM 240 OG1 THR A 16 7.301 2.357 -1.958 1.00 0.71 O ATOM 241 CG2 THR A 16 8.029 2.622 0.322 1.00 0.80 C ATOM 0 H THR A 16 6.307 1.824 1.736 1.00 0.57 H new ATOM 0 HA THR A 16 5.090 1.168 -0.736 1.00 0.55 H new ATOM 0 HB THR A 16 6.166 3.290 -0.509 1.00 0.61 H new ATOM 0 HG1 THR A 16 8.210 2.719 -2.012 1.00 0.71 H new ATOM 0 HG21 THR A 16 8.560 3.537 0.061 1.00 0.80 H new ATOM 0 HG22 THR A 16 7.674 2.689 1.350 1.00 0.80 H new ATOM 0 HG23 THR A 16 8.703 1.771 0.226 1.00 0.80 H new ATOM 249 N ASP A 17 7.603 -0.719 0.065 1.00 0.72 N ATOM 250 CA ASP A 17 8.397 -1.901 -0.383 1.00 0.83 C ATOM 251 C ASP A 17 7.468 -3.084 -0.673 1.00 0.78 C ATOM 252 O ASP A 17 7.470 -3.629 -1.761 1.00 0.88 O ATOM 253 CB ASP A 17 9.385 -2.291 0.718 1.00 0.92 C ATOM 254 CG ASP A 17 10.566 -3.041 0.101 1.00 1.46 C ATOM 255 OD1 ASP A 17 11.297 -2.430 -0.662 1.00 2.13 O ATOM 256 OD2 ASP A 17 10.721 -4.213 0.401 1.00 2.77 O ATOM 0 H ASP A 17 7.701 -0.482 1.052 1.00 0.72 H new ATOM 0 HA ASP A 17 8.937 -1.643 -1.294 1.00 0.83 H new ATOM 0 HB2 ASP A 17 9.738 -1.400 1.237 1.00 0.92 H new ATOM 0 HB3 ASP A 17 8.890 -2.918 1.460 1.00 0.92 H new ATOM 261 N MET A 18 6.688 -3.490 0.295 1.00 0.73 N ATOM 262 CA MET A 18 5.767 -4.648 0.086 1.00 0.75 C ATOM 263 C MET A 18 4.544 -4.230 -0.747 1.00 0.70 C ATOM 264 O MET A 18 3.792 -5.072 -1.206 1.00 0.71 O ATOM 265 CB MET A 18 5.307 -5.177 1.449 1.00 0.84 C ATOM 266 CG MET A 18 6.134 -6.407 1.833 1.00 1.41 C ATOM 267 SD MET A 18 5.756 -6.876 3.540 1.00 1.93 S ATOM 268 CE MET A 18 6.641 -8.456 3.545 1.00 2.26 C ATOM 0 H MET A 18 6.649 -3.069 1.223 1.00 0.73 H new ATOM 0 HA MET A 18 6.300 -5.429 -0.456 1.00 0.75 H new ATOM 0 HB2 MET A 18 5.418 -4.401 2.207 1.00 0.84 H new ATOM 0 HB3 MET A 18 4.249 -5.436 1.411 1.00 0.84 H new ATOM 0 HG2 MET A 18 5.911 -7.234 1.159 1.00 1.41 H new ATOM 0 HG3 MET A 18 7.197 -6.190 1.731 1.00 1.41 H new ATOM 0 HE1 MET A 18 6.538 -8.927 4.522 1.00 2.26 H new ATOM 0 HE2 MET A 18 6.222 -9.110 2.781 1.00 2.26 H new ATOM 0 HE3 MET A 18 7.696 -8.283 3.335 1.00 2.26 H new ATOM 278 N LEU A 19 4.346 -2.949 -0.971 1.00 0.67 N ATOM 279 CA LEU A 19 3.182 -2.510 -1.794 1.00 0.66 C ATOM 280 C LEU A 19 3.573 -2.682 -3.255 1.00 0.61 C ATOM 281 O LEU A 19 2.848 -3.245 -4.054 1.00 0.61 O ATOM 282 CB LEU A 19 2.863 -1.034 -1.512 1.00 0.70 C ATOM 283 CG LEU A 19 1.349 -0.782 -1.603 1.00 0.76 C ATOM 284 CD1 LEU A 19 0.835 -1.138 -3.003 1.00 2.79 C ATOM 285 CD2 LEU A 19 0.616 -1.632 -0.558 1.00 1.91 C ATOM 0 H LEU A 19 4.939 -2.197 -0.620 1.00 0.67 H new ATOM 0 HA LEU A 19 2.297 -3.100 -1.555 1.00 0.66 H new ATOM 0 HB2 LEU A 19 3.224 -0.761 -0.520 1.00 0.70 H new ATOM 0 HB3 LEU A 19 3.387 -0.400 -2.227 1.00 0.70 H new ATOM 0 HG LEU A 19 1.158 0.274 -1.411 1.00 0.76 H new ATOM 0 HD11 LEU A 19 -0.238 -0.955 -3.054 1.00 2.79 H new ATOM 0 HD12 LEU A 19 1.344 -0.522 -3.745 1.00 2.79 H new ATOM 0 HD13 LEU A 19 1.034 -2.190 -3.207 1.00 2.79 H new ATOM 0 HD21 LEU A 19 -0.456 -1.449 -0.627 1.00 1.91 H new ATOM 0 HD22 LEU A 19 0.817 -2.687 -0.742 1.00 1.91 H new ATOM 0 HD23 LEU A 19 0.966 -1.364 0.439 1.00 1.91 H new ATOM 297 N VAL A 20 4.742 -2.214 -3.590 1.00 0.61 N ATOM 298 CA VAL A 20 5.246 -2.346 -4.978 1.00 0.62 C ATOM 299 C VAL A 20 5.474 -3.834 -5.288 1.00 0.64 C ATOM 300 O VAL A 20 5.459 -4.241 -6.433 1.00 0.65 O ATOM 301 CB VAL A 20 6.562 -1.569 -5.093 1.00 0.66 C ATOM 302 CG1 VAL A 20 7.136 -1.712 -6.500 1.00 0.75 C ATOM 303 CG2 VAL A 20 6.300 -0.090 -4.805 1.00 0.67 C ATOM 0 H VAL A 20 5.377 -1.739 -2.948 1.00 0.61 H new ATOM 0 HA VAL A 20 4.525 -1.944 -5.690 1.00 0.62 H new ATOM 0 HB VAL A 20 7.276 -1.969 -4.374 1.00 0.66 H new ATOM 0 HG11 VAL A 20 8.071 -1.156 -6.570 1.00 0.75 H new ATOM 0 HG12 VAL A 20 7.323 -2.765 -6.711 1.00 0.75 H new ATOM 0 HG13 VAL A 20 6.424 -1.318 -7.225 1.00 0.75 H new ATOM 0 HG21 VAL A 20 7.233 0.467 -4.886 1.00 0.67 H new ATOM 0 HG22 VAL A 20 5.581 0.299 -5.526 1.00 0.67 H new ATOM 0 HG23 VAL A 20 5.898 0.019 -3.798 1.00 0.67 H new ATOM 313 N GLU A 21 5.680 -4.643 -4.275 1.00 0.71 N ATOM 314 CA GLU A 21 5.902 -6.100 -4.507 1.00 0.76 C ATOM 315 C GLU A 21 4.608 -6.730 -5.022 1.00 0.73 C ATOM 316 O GLU A 21 4.611 -7.489 -5.980 1.00 0.75 O ATOM 317 CB GLU A 21 6.308 -6.770 -3.191 1.00 0.84 C ATOM 318 CG GLU A 21 6.801 -8.190 -3.471 1.00 1.09 C ATOM 319 CD GLU A 21 7.062 -8.910 -2.145 1.00 1.74 C ATOM 320 OE1 GLU A 21 7.623 -8.288 -1.258 1.00 2.80 O ATOM 321 OE2 GLU A 21 6.696 -10.069 -2.041 1.00 2.56 O ATOM 0 H GLU A 21 5.703 -4.353 -3.297 1.00 0.71 H new ATOM 0 HA GLU A 21 6.694 -6.238 -5.243 1.00 0.76 H new ATOM 0 HB2 GLU A 21 7.092 -6.191 -2.703 1.00 0.84 H new ATOM 0 HB3 GLU A 21 5.459 -6.797 -2.507 1.00 0.84 H new ATOM 0 HG2 GLU A 21 6.059 -8.736 -4.054 1.00 1.09 H new ATOM 0 HG3 GLU A 21 7.714 -8.159 -4.066 1.00 1.09 H new ATOM 328 N LEU A 22 3.492 -6.421 -4.399 1.00 0.74 N ATOM 329 CA LEU A 22 2.197 -7.002 -4.864 1.00 0.78 C ATOM 330 C LEU A 22 1.953 -6.589 -6.316 1.00 0.71 C ATOM 331 O LEU A 22 1.406 -7.338 -7.098 1.00 0.73 O ATOM 332 CB LEU A 22 1.037 -6.506 -3.996 1.00 0.96 C ATOM 333 CG LEU A 22 -0.030 -7.608 -3.892 1.00 1.04 C ATOM 334 CD1 LEU A 22 -1.200 -7.109 -3.048 1.00 1.74 C ATOM 335 CD2 LEU A 22 -0.546 -7.977 -5.288 1.00 1.57 C ATOM 0 H LEU A 22 3.426 -5.796 -3.595 1.00 0.74 H new ATOM 0 HA LEU A 22 2.252 -8.088 -4.785 1.00 0.78 H new ATOM 0 HB2 LEU A 22 1.399 -6.240 -3.003 1.00 0.96 H new ATOM 0 HB3 LEU A 22 0.604 -5.605 -4.429 1.00 0.96 H new ATOM 0 HG LEU A 22 0.417 -8.486 -3.427 1.00 1.04 H new ATOM 0 HD11 LEU A 22 -1.956 -7.891 -2.975 1.00 1.74 H new ATOM 0 HD12 LEU A 22 -0.845 -6.853 -2.050 1.00 1.74 H new ATOM 0 HD13 LEU A 22 -1.636 -6.226 -3.516 1.00 1.74 H new ATOM 0 HD21 LEU A 22 -1.301 -8.758 -5.202 1.00 1.57 H new ATOM 0 HD22 LEU A 22 -0.986 -7.097 -5.758 1.00 1.57 H new ATOM 0 HD23 LEU A 22 0.282 -8.338 -5.898 1.00 1.57 H new ATOM 347 N ALA A 23 2.377 -5.406 -6.682 1.00 0.70 N ATOM 348 CA ALA A 23 2.192 -4.950 -8.089 1.00 0.73 C ATOM 349 C ALA A 23 3.150 -5.737 -8.990 1.00 0.68 C ATOM 350 O ALA A 23 2.861 -5.999 -10.141 1.00 0.73 O ATOM 351 CB ALA A 23 2.495 -3.453 -8.185 1.00 0.85 C ATOM 0 H ALA A 23 2.842 -4.739 -6.067 1.00 0.70 H new ATOM 0 HA ALA A 23 1.164 -5.122 -8.407 1.00 0.73 H new ATOM 0 HB1 ALA A 23 2.360 -3.120 -9.214 1.00 0.85 H new ATOM 0 HB2 ALA A 23 1.817 -2.902 -7.533 1.00 0.85 H new ATOM 0 HB3 ALA A 23 3.524 -3.270 -7.877 1.00 0.85 H new ATOM 357 N ASN A 24 4.283 -6.124 -8.459 1.00 0.68 N ATOM 358 CA ASN A 24 5.270 -6.907 -9.255 1.00 0.75 C ATOM 359 C ASN A 24 4.812 -8.370 -9.375 1.00 0.74 C ATOM 360 O ASN A 24 5.436 -9.153 -10.064 1.00 0.86 O ATOM 361 CB ASN A 24 6.632 -6.857 -8.563 1.00 0.89 C ATOM 362 CG ASN A 24 7.433 -5.667 -9.098 1.00 1.78 C ATOM 363 OD1 ASN A 24 6.866 -4.682 -9.525 1.00 2.76 O ATOM 364 ND2 ASN A 24 8.737 -5.719 -9.092 1.00 2.41 N ATOM 0 H ASN A 24 4.566 -5.928 -7.499 1.00 0.68 H new ATOM 0 HA ASN A 24 5.346 -6.475 -10.253 1.00 0.75 H new ATOM 0 HB2 ASN A 24 6.501 -6.766 -7.485 1.00 0.89 H new ATOM 0 HB3 ASN A 24 7.176 -7.785 -8.740 1.00 0.89 H new ATOM 0 HD21 ASN A 24 9.280 -4.932 -9.446 1.00 2.41 H new ATOM 0 HD22 ASN A 24 9.213 -6.547 -8.733 1.00 2.41 H new ATOM 371 N PHE A 25 3.726 -8.742 -8.708 1.00 0.71 N ATOM 372 CA PHE A 25 3.191 -10.153 -8.765 1.00 0.82 C ATOM 373 C PHE A 25 3.312 -10.735 -10.184 1.00 0.94 C ATOM 374 O PHE A 25 3.771 -11.845 -10.373 1.00 1.21 O ATOM 375 CB PHE A 25 1.711 -10.122 -8.347 1.00 0.81 C ATOM 376 CG PHE A 25 1.540 -10.630 -6.930 1.00 1.00 C ATOM 377 CD1 PHE A 25 2.444 -10.266 -5.923 1.00 2.32 C ATOM 378 CD2 PHE A 25 0.460 -11.465 -6.627 1.00 1.87 C ATOM 379 CE1 PHE A 25 2.265 -10.736 -4.617 1.00 2.51 C ATOM 380 CE2 PHE A 25 0.281 -11.937 -5.322 1.00 1.98 C ATOM 381 CZ PHE A 25 1.184 -11.572 -4.317 1.00 1.54 C ATOM 0 H PHE A 25 3.182 -8.113 -8.118 1.00 0.71 H new ATOM 0 HA PHE A 25 3.771 -10.785 -8.093 1.00 0.82 H new ATOM 0 HB2 PHE A 25 1.329 -9.104 -8.421 1.00 0.81 H new ATOM 0 HB3 PHE A 25 1.123 -10.734 -9.031 1.00 0.81 H new ATOM 0 HD1 PHE A 25 3.280 -9.622 -6.155 1.00 2.32 H new ATOM 0 HD2 PHE A 25 -0.238 -11.746 -7.402 1.00 1.87 H new ATOM 0 HE1 PHE A 25 2.961 -10.453 -3.841 1.00 2.51 H new ATOM 0 HE2 PHE A 25 -0.553 -12.582 -5.090 1.00 1.98 H new ATOM 0 HZ PHE A 25 1.046 -11.936 -3.309 1.00 1.54 H new ATOM 391 N GLU A 26 2.925 -9.973 -11.177 1.00 0.90 N ATOM 392 CA GLU A 26 3.030 -10.438 -12.602 1.00 1.12 C ATOM 393 C GLU A 26 2.477 -11.863 -12.772 1.00 1.23 C ATOM 394 O GLU A 26 2.900 -12.591 -13.651 1.00 1.59 O ATOM 395 CB GLU A 26 4.498 -10.416 -13.028 1.00 1.37 C ATOM 396 CG GLU A 26 4.590 -10.170 -14.535 1.00 2.12 C ATOM 397 CD GLU A 26 4.676 -8.666 -14.802 1.00 2.84 C ATOM 398 OE1 GLU A 26 3.636 -8.030 -14.839 1.00 4.10 O ATOM 399 OE2 GLU A 26 5.781 -8.176 -14.965 1.00 3.26 O ATOM 0 H GLU A 26 2.536 -9.037 -11.063 1.00 0.90 H new ATOM 0 HA GLU A 26 2.439 -9.767 -13.225 1.00 1.12 H new ATOM 0 HB2 GLU A 26 5.032 -9.634 -12.488 1.00 1.37 H new ATOM 0 HB3 GLU A 26 4.975 -11.362 -12.774 1.00 1.37 H new ATOM 0 HG2 GLU A 26 5.466 -10.673 -14.944 1.00 2.12 H new ATOM 0 HG3 GLU A 26 3.718 -10.590 -15.037 1.00 2.12 H new ATOM 406 N LYS A 27 1.542 -12.262 -11.947 1.00 1.20 N ATOM 407 CA LYS A 27 0.973 -13.638 -12.072 1.00 1.46 C ATOM 408 C LYS A 27 -0.472 -13.647 -11.565 1.00 1.47 C ATOM 409 O LYS A 27 -1.403 -13.816 -12.329 1.00 1.62 O ATOM 410 CB LYS A 27 1.813 -14.617 -11.248 1.00 1.83 C ATOM 411 CG LYS A 27 1.324 -16.046 -11.497 1.00 2.51 C ATOM 412 CD LYS A 27 2.170 -16.693 -12.597 1.00 2.49 C ATOM 413 CE LYS A 27 3.333 -17.460 -11.965 1.00 3.17 C ATOM 414 NZ LYS A 27 4.469 -17.522 -12.929 1.00 3.88 N ATOM 0 H LYS A 27 1.149 -11.696 -11.195 1.00 1.20 H new ATOM 0 HA LYS A 27 0.988 -13.941 -13.119 1.00 1.46 H new ATOM 0 HB2 LYS A 27 2.865 -14.529 -11.520 1.00 1.83 H new ATOM 0 HB3 LYS A 27 1.737 -14.375 -10.188 1.00 1.83 H new ATOM 0 HG2 LYS A 27 1.394 -16.630 -10.579 1.00 2.51 H new ATOM 0 HG3 LYS A 27 0.274 -16.036 -11.790 1.00 2.51 H new ATOM 0 HD2 LYS A 27 1.556 -17.369 -13.192 1.00 2.49 H new ATOM 0 HD3 LYS A 27 2.551 -15.928 -13.274 1.00 2.49 H new ATOM 0 HE2 LYS A 27 3.649 -16.969 -11.045 1.00 3.17 H new ATOM 0 HE3 LYS A 27 3.015 -18.467 -11.696 1.00 3.17 H new ATOM 0 HZ1 LYS A 27 5.260 -18.043 -12.500 1.00 3.88 H new ATOM 0 HZ2 LYS A 27 4.163 -18.009 -13.796 1.00 3.88 H new ATOM 0 HZ3 LYS A 27 4.777 -16.557 -13.165 1.00 3.88 H new ATOM 428 N ASN A 28 -0.661 -13.463 -10.283 1.00 1.50 N ATOM 429 CA ASN A 28 -2.042 -13.459 -9.719 1.00 1.70 C ATOM 430 C ASN A 28 -2.664 -12.067 -9.877 1.00 1.57 C ATOM 431 O ASN A 28 -3.872 -11.918 -9.879 1.00 1.89 O ATOM 432 CB ASN A 28 -1.988 -13.823 -8.234 1.00 1.91 C ATOM 433 CG ASN A 28 -3.327 -14.426 -7.807 1.00 2.54 C ATOM 434 OD1 ASN A 28 -4.298 -13.716 -7.632 1.00 3.26 O ATOM 435 ND2 ASN A 28 -3.423 -15.715 -7.630 1.00 2.98 N ATOM 0 H ASN A 28 0.084 -13.315 -9.602 1.00 1.50 H new ATOM 0 HA ASN A 28 -2.649 -14.189 -10.254 1.00 1.70 H new ATOM 0 HB2 ASN A 28 -1.182 -14.534 -8.052 1.00 1.91 H new ATOM 0 HB3 ASN A 28 -1.770 -12.936 -7.639 1.00 1.91 H new ATOM 0 HD21 ASN A 28 -4.312 -16.126 -7.345 1.00 2.98 H new ATOM 0 HD22 ASN A 28 -2.609 -16.312 -7.777 1.00 2.98 H new ATOM 442 N VAL A 29 -1.849 -11.046 -10.003 1.00 1.34 N ATOM 443 CA VAL A 29 -2.389 -9.666 -10.153 1.00 1.39 C ATOM 444 C VAL A 29 -2.380 -9.264 -11.631 1.00 1.79 C ATOM 445 O VAL A 29 -3.227 -8.517 -12.081 1.00 2.68 O ATOM 446 CB VAL A 29 -1.523 -8.700 -9.341 1.00 0.95 C ATOM 447 CG1 VAL A 29 -2.130 -7.299 -9.391 1.00 1.18 C ATOM 448 CG2 VAL A 29 -1.459 -9.175 -7.883 1.00 1.11 C ATOM 0 H VAL A 29 -0.831 -11.114 -10.008 1.00 1.34 H new ATOM 0 HA VAL A 29 -3.415 -9.630 -9.787 1.00 1.39 H new ATOM 0 HB VAL A 29 -0.518 -8.674 -9.763 1.00 0.95 H new ATOM 0 HG11 VAL A 29 -1.511 -6.614 -8.812 1.00 1.18 H new ATOM 0 HG12 VAL A 29 -2.177 -6.960 -10.426 1.00 1.18 H new ATOM 0 HG13 VAL A 29 -3.136 -7.323 -8.971 1.00 1.18 H new ATOM 0 HG21 VAL A 29 -0.843 -8.488 -7.303 1.00 1.11 H new ATOM 0 HG22 VAL A 29 -2.465 -9.201 -7.464 1.00 1.11 H new ATOM 0 HG23 VAL A 29 -1.024 -10.174 -7.844 1.00 1.11 H new ATOM 496 N ILE A 33 -6.594 -8.480 -14.698 1.00 2.80 N ATOM 497 CA ILE A 33 -6.453 -7.550 -13.546 1.00 1.72 C ATOM 498 C ILE A 33 -7.830 -7.295 -12.898 1.00 2.38 C ATOM 499 O ILE A 33 -8.860 -7.350 -13.542 1.00 3.76 O ATOM 500 CB ILE A 33 -5.810 -6.244 -14.075 1.00 1.73 C ATOM 501 CG1 ILE A 33 -4.285 -6.405 -14.099 1.00 1.92 C ATOM 502 CG2 ILE A 33 -6.153 -5.043 -13.191 1.00 2.82 C ATOM 503 CD1 ILE A 33 -3.891 -7.504 -15.089 1.00 2.09 C ATOM 0 HA ILE A 33 -5.816 -7.977 -12.771 1.00 1.72 H new ATOM 0 HB ILE A 33 -6.203 -6.063 -15.075 1.00 1.73 H new ATOM 0 HG12 ILE A 33 -3.816 -5.463 -14.383 1.00 1.92 H new ATOM 0 HG13 ILE A 33 -3.921 -6.654 -13.102 1.00 1.92 H new ATOM 0 HG21 ILE A 33 -5.683 -4.147 -13.596 1.00 2.82 H new ATOM 0 HG22 ILE A 33 -7.234 -4.906 -13.166 1.00 2.82 H new ATOM 0 HG23 ILE A 33 -5.787 -5.219 -12.180 1.00 2.82 H new ATOM 0 HD11 ILE A 33 -2.806 -7.612 -15.100 1.00 2.09 H new ATOM 0 HD12 ILE A 33 -4.346 -8.447 -14.786 1.00 2.09 H new ATOM 0 HD13 ILE A 33 -4.239 -7.237 -16.087 1.00 2.09 H new ATOM 515 N HIS A 34 -7.824 -7.011 -11.626 1.00 2.10 N ATOM 516 CA HIS A 34 -9.097 -6.735 -10.887 1.00 2.64 C ATOM 517 C HIS A 34 -8.776 -5.734 -9.776 1.00 2.01 C ATOM 518 O HIS A 34 -9.448 -4.734 -9.609 1.00 2.35 O ATOM 519 CB HIS A 34 -9.700 -8.026 -10.261 1.00 3.52 C ATOM 520 CG HIS A 34 -8.894 -9.254 -10.609 1.00 3.65 C ATOM 521 ND1 HIS A 34 -7.539 -9.344 -10.341 1.00 4.01 N ATOM 522 CD2 HIS A 34 -9.240 -10.442 -11.203 1.00 4.27 C ATOM 523 CE1 HIS A 34 -7.122 -10.546 -10.767 1.00 4.58 C ATOM 524 NE2 HIS A 34 -8.118 -11.258 -11.302 1.00 4.72 N ATOM 0 H HIS A 34 -6.981 -6.957 -11.055 1.00 2.10 H new ATOM 0 HA HIS A 34 -9.836 -6.340 -11.585 1.00 2.64 H new ATOM 0 HB2 HIS A 34 -9.744 -7.917 -9.177 1.00 3.52 H new ATOM 0 HB3 HIS A 34 -10.724 -8.154 -10.611 1.00 3.52 H new ATOM 0 HD2 HIS A 34 -10.232 -10.703 -11.542 1.00 4.27 H new ATOM 0 HE1 HIS A 34 -6.103 -10.896 -10.687 1.00 4.58 H new ATOM 0 HE2 HIS A 34 -8.067 -12.197 -11.697 1.00 4.72 H new ATOM 532 N LYS A 35 -7.736 -5.999 -9.028 1.00 1.53 N ATOM 533 CA LYS A 35 -7.328 -5.074 -7.931 1.00 1.05 C ATOM 534 C LYS A 35 -5.852 -4.680 -8.118 1.00 0.85 C ATOM 535 O LYS A 35 -5.197 -4.247 -7.191 1.00 0.83 O ATOM 536 CB LYS A 35 -7.512 -5.763 -6.571 1.00 1.36 C ATOM 537 CG LYS A 35 -6.925 -7.179 -6.612 1.00 2.30 C ATOM 538 CD LYS A 35 -8.009 -8.171 -7.040 1.00 2.43 C ATOM 539 CE LYS A 35 -7.726 -9.539 -6.414 1.00 3.47 C ATOM 540 NZ LYS A 35 -6.411 -10.045 -6.899 1.00 4.93 N ATOM 0 H LYS A 35 -7.147 -6.825 -9.132 1.00 1.53 H new ATOM 0 HA LYS A 35 -7.950 -4.180 -7.963 1.00 1.05 H new ATOM 0 HB2 LYS A 35 -7.022 -5.181 -5.791 1.00 1.36 H new ATOM 0 HB3 LYS A 35 -8.571 -5.808 -6.318 1.00 1.36 H new ATOM 0 HG2 LYS A 35 -6.088 -7.217 -7.309 1.00 2.30 H new ATOM 0 HG3 LYS A 35 -6.536 -7.451 -5.631 1.00 2.30 H new ATOM 0 HD2 LYS A 35 -8.989 -7.812 -6.727 1.00 2.43 H new ATOM 0 HD3 LYS A 35 -8.032 -8.254 -8.127 1.00 2.43 H new ATOM 0 HE2 LYS A 35 -7.718 -9.459 -5.327 1.00 3.47 H new ATOM 0 HE3 LYS A 35 -8.517 -10.241 -6.676 1.00 3.47 H new ATOM 0 HZ1 LYS A 35 -6.323 -11.056 -6.673 1.00 4.93 H new ATOM 0 HZ2 LYS A 35 -6.347 -9.914 -7.929 1.00 4.93 H new ATOM 0 HZ3 LYS A 35 -5.644 -9.518 -6.435 1.00 4.93 H new ATOM 554 N TYR A 36 -5.329 -4.824 -9.316 1.00 0.80 N ATOM 555 CA TYR A 36 -3.905 -4.457 -9.581 1.00 0.68 C ATOM 556 C TYR A 36 -3.743 -2.939 -9.442 1.00 0.61 C ATOM 557 O TYR A 36 -2.744 -2.456 -8.942 1.00 0.63 O ATOM 558 CB TYR A 36 -3.543 -4.905 -11.009 1.00 0.75 C ATOM 559 CG TYR A 36 -2.145 -4.457 -11.397 1.00 0.82 C ATOM 560 CD1 TYR A 36 -1.084 -4.549 -10.485 1.00 2.18 C ATOM 561 CD2 TYR A 36 -1.917 -3.951 -12.682 1.00 1.85 C ATOM 562 CE1 TYR A 36 0.200 -4.135 -10.861 1.00 2.26 C ATOM 563 CE2 TYR A 36 -0.633 -3.537 -13.057 1.00 1.94 C ATOM 564 CZ TYR A 36 0.425 -3.628 -12.146 1.00 1.19 C ATOM 565 OH TYR A 36 1.690 -3.220 -12.515 1.00 1.42 O ATOM 0 H TYR A 36 -5.835 -5.183 -10.125 1.00 0.80 H new ATOM 0 HA TYR A 36 -3.243 -4.948 -8.868 1.00 0.68 H new ATOM 0 HB2 TYR A 36 -3.610 -5.991 -11.079 1.00 0.75 H new ATOM 0 HB3 TYR A 36 -4.266 -4.495 -11.714 1.00 0.75 H new ATOM 0 HD1 TYR A 36 -1.257 -4.939 -9.493 1.00 2.18 H new ATOM 0 HD2 TYR A 36 -2.733 -3.880 -13.386 1.00 1.85 H new ATOM 0 HE1 TYR A 36 1.017 -4.207 -10.159 1.00 2.26 H new ATOM 0 HE2 TYR A 36 -0.459 -3.148 -14.049 1.00 1.94 H new ATOM 0 HH TYR A 36 1.672 -2.896 -13.440 1.00 1.42 H new ATOM 575 N ASN A 37 -4.721 -2.188 -9.881 1.00 0.65 N ATOM 576 CA ASN A 37 -4.636 -0.701 -9.779 1.00 0.69 C ATOM 577 C ASN A 37 -4.673 -0.266 -8.305 1.00 0.57 C ATOM 578 O ASN A 37 -4.388 0.872 -7.987 1.00 0.61 O ATOM 579 CB ASN A 37 -5.816 -0.075 -10.525 1.00 0.89 C ATOM 580 CG ASN A 37 -5.430 0.156 -11.988 1.00 1.59 C ATOM 581 OD1 ASN A 37 -4.829 -0.697 -12.611 1.00 2.79 O ATOM 582 ND2 ASN A 37 -5.751 1.281 -12.567 1.00 2.32 N ATOM 0 H ASN A 37 -5.577 -2.543 -10.307 1.00 0.65 H new ATOM 0 HA ASN A 37 -3.698 -0.367 -10.222 1.00 0.69 H new ATOM 0 HB2 ASN A 37 -6.686 -0.729 -10.466 1.00 0.89 H new ATOM 0 HB3 ASN A 37 -6.096 0.869 -10.058 1.00 0.89 H new ATOM 0 HD21 ASN A 37 -5.497 1.444 -13.542 1.00 2.32 H new ATOM 0 HD22 ASN A 37 -6.255 1.998 -12.045 1.00 2.32 H new ATOM 589 N ALA A 38 -5.028 -1.155 -7.406 1.00 0.57 N ATOM 590 CA ALA A 38 -5.086 -0.789 -5.961 1.00 0.58 C ATOM 591 C ALA A 38 -3.668 -0.686 -5.391 1.00 0.51 C ATOM 592 O ALA A 38 -3.392 0.135 -4.538 1.00 0.57 O ATOM 593 CB ALA A 38 -5.852 -1.873 -5.203 1.00 0.69 C ATOM 0 H ALA A 38 -5.280 -2.121 -7.616 1.00 0.57 H new ATOM 0 HA ALA A 38 -5.588 0.172 -5.852 1.00 0.58 H new ATOM 0 HB1 ALA A 38 -5.899 -1.613 -4.145 1.00 0.69 H new ATOM 0 HB2 ALA A 38 -6.863 -1.951 -5.603 1.00 0.69 H new ATOM 0 HB3 ALA A 38 -5.341 -2.829 -5.319 1.00 0.69 H new ATOM 599 N TYR A 39 -2.774 -1.520 -5.851 1.00 0.50 N ATOM 600 CA TYR A 39 -1.365 -1.492 -5.335 1.00 0.57 C ATOM 601 C TYR A 39 -0.576 -0.414 -6.075 1.00 0.49 C ATOM 602 O TYR A 39 0.374 0.138 -5.556 1.00 0.51 O ATOM 603 CB TYR A 39 -0.677 -2.850 -5.563 1.00 0.73 C ATOM 604 CG TYR A 39 -1.673 -3.973 -5.410 1.00 0.72 C ATOM 605 CD1 TYR A 39 -2.386 -4.111 -4.217 1.00 1.55 C ATOM 606 CD2 TYR A 39 -1.893 -4.859 -6.467 1.00 1.74 C ATOM 607 CE1 TYR A 39 -3.320 -5.139 -4.079 1.00 1.65 C ATOM 608 CE2 TYR A 39 -2.826 -5.890 -6.331 1.00 1.71 C ATOM 609 CZ TYR A 39 -3.542 -6.032 -5.135 1.00 0.85 C ATOM 610 OH TYR A 39 -4.463 -7.053 -4.999 1.00 0.97 O ATOM 0 H TYR A 39 -2.956 -2.225 -6.566 1.00 0.50 H new ATOM 0 HA TYR A 39 -1.392 -1.279 -4.266 1.00 0.57 H new ATOM 0 HB2 TYR A 39 -0.236 -2.879 -6.559 1.00 0.73 H new ATOM 0 HB3 TYR A 39 0.137 -2.977 -4.850 1.00 0.73 H new ATOM 0 HD1 TYR A 39 -2.215 -3.423 -3.402 1.00 1.55 H new ATOM 0 HD2 TYR A 39 -1.342 -4.747 -7.389 1.00 1.74 H new ATOM 0 HE1 TYR A 39 -3.872 -5.246 -3.157 1.00 1.65 H new ATOM 0 HE2 TYR A 39 -2.995 -6.577 -7.147 1.00 1.71 H new ATOM 0 HH TYR A 39 -5.034 -6.877 -4.222 1.00 0.97 H new ATOM 620 N ARG A 40 -0.960 -0.121 -7.286 1.00 0.50 N ATOM 621 CA ARG A 40 -0.241 0.912 -8.077 1.00 0.54 C ATOM 622 C ARG A 40 -0.599 2.305 -7.544 1.00 0.52 C ATOM 623 O ARG A 40 0.239 3.184 -7.468 1.00 0.62 O ATOM 624 CB ARG A 40 -0.668 0.782 -9.539 1.00 0.63 C ATOM 625 CG ARG A 40 0.101 1.793 -10.399 1.00 1.01 C ATOM 626 CD ARG A 40 1.529 1.293 -10.633 1.00 0.85 C ATOM 627 NE ARG A 40 1.924 1.573 -12.048 1.00 1.84 N ATOM 628 CZ ARG A 40 3.182 1.509 -12.437 1.00 2.30 C ATOM 629 NH1 ARG A 40 4.146 1.204 -11.599 1.00 2.75 N ATOM 630 NH2 ARG A 40 3.476 1.755 -13.684 1.00 3.34 N ATOM 0 H ARG A 40 -1.748 -0.558 -7.764 1.00 0.50 H new ATOM 0 HA ARG A 40 0.837 0.773 -7.994 1.00 0.54 H new ATOM 0 HB2 ARG A 40 -0.477 -0.231 -9.894 1.00 0.63 H new ATOM 0 HB3 ARG A 40 -1.740 0.955 -9.631 1.00 0.63 H new ATOM 0 HG2 ARG A 40 -0.406 1.933 -11.354 1.00 1.01 H new ATOM 0 HG3 ARG A 40 0.122 2.764 -9.904 1.00 1.01 H new ATOM 0 HD2 ARG A 40 2.217 1.787 -9.947 1.00 0.85 H new ATOM 0 HD3 ARG A 40 1.590 0.224 -10.431 1.00 0.85 H new ATOM 0 HE ARG A 40 1.204 1.819 -12.727 1.00 1.84 H new ATOM 0 HH11 ARG A 40 3.929 1.010 -10.621 1.00 2.75 H new ATOM 0 HH12 ARG A 40 5.111 1.161 -11.926 1.00 2.75 H new ATOM 0 HH21 ARG A 40 2.737 1.993 -14.345 1.00 3.34 H new ATOM 0 HH22 ARG A 40 4.445 1.709 -13.998 1.00 3.34 H new ATOM 644 N LYS A 41 -1.838 2.505 -7.175 1.00 0.54 N ATOM 645 CA LYS A 41 -2.263 3.835 -6.648 1.00 0.62 C ATOM 646 C LYS A 41 -1.866 3.961 -5.176 1.00 0.53 C ATOM 647 O LYS A 41 -1.437 5.007 -4.729 1.00 0.57 O ATOM 648 CB LYS A 41 -3.781 3.974 -6.778 1.00 0.75 C ATOM 649 CG LYS A 41 -4.138 4.349 -8.218 1.00 1.49 C ATOM 650 CD LYS A 41 -3.898 5.845 -8.431 1.00 1.70 C ATOM 651 CE LYS A 41 -4.528 6.278 -9.755 1.00 2.43 C ATOM 652 NZ LYS A 41 -3.997 5.430 -10.858 1.00 3.72 N ATOM 0 H LYS A 41 -2.576 1.802 -7.216 1.00 0.54 H new ATOM 0 HA LYS A 41 -1.772 4.621 -7.222 1.00 0.62 H new ATOM 0 HB2 LYS A 41 -4.267 3.038 -6.504 1.00 0.75 H new ATOM 0 HB3 LYS A 41 -4.147 4.737 -6.091 1.00 0.75 H new ATOM 0 HG2 LYS A 41 -3.534 3.770 -8.916 1.00 1.49 H new ATOM 0 HG3 LYS A 41 -5.181 4.105 -8.421 1.00 1.49 H new ATOM 0 HD2 LYS A 41 -4.329 6.414 -7.607 1.00 1.70 H new ATOM 0 HD3 LYS A 41 -2.829 6.055 -8.439 1.00 1.70 H new ATOM 0 HE2 LYS A 41 -5.613 6.186 -9.701 1.00 2.43 H new ATOM 0 HE3 LYS A 41 -4.306 7.327 -9.950 1.00 2.43 H new ATOM 0 HZ1 LYS A 41 -4.142 5.913 -11.768 1.00 3.72 H new ATOM 0 HZ2 LYS A 41 -2.981 5.266 -10.711 1.00 3.72 H new ATOM 0 HZ3 LYS A 41 -4.497 4.518 -10.867 1.00 3.72 H new ATOM 666 N ALA A 42 -2.004 2.900 -4.420 1.00 0.49 N ATOM 667 CA ALA A 42 -1.636 2.950 -2.973 1.00 0.49 C ATOM 668 C ALA A 42 -0.143 3.233 -2.840 1.00 0.42 C ATOM 669 O ALA A 42 0.267 4.183 -2.203 1.00 0.69 O ATOM 670 CB ALA A 42 -1.946 1.607 -2.311 1.00 0.61 C ATOM 0 H ALA A 42 -2.357 2.000 -4.744 1.00 0.49 H new ATOM 0 HA ALA A 42 -2.211 3.738 -2.486 1.00 0.49 H new ATOM 0 HB1 ALA A 42 -1.675 1.650 -1.256 1.00 0.61 H new ATOM 0 HB2 ALA A 42 -3.011 1.393 -2.404 1.00 0.61 H new ATOM 0 HB3 ALA A 42 -1.373 0.819 -2.800 1.00 0.61 H new ATOM 676 N ALA A 43 0.668 2.406 -3.443 1.00 0.46 N ATOM 677 CA ALA A 43 2.145 2.595 -3.372 1.00 0.45 C ATOM 678 C ALA A 43 2.525 3.948 -3.980 1.00 0.46 C ATOM 679 O ALA A 43 3.532 4.529 -3.627 1.00 0.55 O ATOM 680 CB ALA A 43 2.829 1.469 -4.142 1.00 0.58 C ATOM 0 H ALA A 43 0.366 1.598 -3.988 1.00 0.46 H new ATOM 0 HA ALA A 43 2.468 2.574 -2.331 1.00 0.45 H new ATOM 0 HB1 ALA A 43 3.910 1.600 -4.095 1.00 0.58 H new ATOM 0 HB2 ALA A 43 2.560 0.510 -3.699 1.00 0.58 H new ATOM 0 HB3 ALA A 43 2.506 1.491 -5.183 1.00 0.58 H new ATOM 686 N SER A 44 1.725 4.462 -4.883 1.00 0.55 N ATOM 687 CA SER A 44 2.045 5.787 -5.491 1.00 0.71 C ATOM 688 C SER A 44 1.982 6.851 -4.392 1.00 0.59 C ATOM 689 O SER A 44 2.831 7.717 -4.297 1.00 0.59 O ATOM 690 CB SER A 44 1.020 6.110 -6.580 1.00 0.92 C ATOM 691 OG SER A 44 1.378 7.332 -7.213 1.00 1.57 O ATOM 0 H SER A 44 0.869 4.022 -5.222 1.00 0.55 H new ATOM 0 HA SER A 44 3.040 5.767 -5.936 1.00 0.71 H new ATOM 0 HB2 SER A 44 0.984 5.304 -7.313 1.00 0.92 H new ATOM 0 HB3 SER A 44 0.023 6.190 -6.146 1.00 0.92 H new ATOM 0 HG SER A 44 0.725 7.542 -7.913 1.00 1.57 H new ATOM 697 N VAL A 45 0.979 6.775 -3.557 1.00 0.55 N ATOM 698 CA VAL A 45 0.835 7.758 -2.444 1.00 0.49 C ATOM 699 C VAL A 45 1.534 7.236 -1.174 1.00 0.49 C ATOM 700 O VAL A 45 1.552 7.911 -0.170 1.00 0.73 O ATOM 701 CB VAL A 45 -0.665 7.970 -2.164 1.00 0.54 C ATOM 702 CG1 VAL A 45 -1.317 6.621 -1.862 1.00 0.61 C ATOM 703 CG2 VAL A 45 -0.868 8.902 -0.960 1.00 0.52 C ATOM 0 H VAL A 45 0.246 6.066 -3.600 1.00 0.55 H new ATOM 0 HA VAL A 45 1.300 8.702 -2.729 1.00 0.49 H new ATOM 0 HB VAL A 45 -1.121 8.425 -3.043 1.00 0.54 H new ATOM 0 HG11 VAL A 45 -2.379 6.766 -1.663 1.00 0.61 H new ATOM 0 HG12 VAL A 45 -1.196 5.958 -2.719 1.00 0.61 H new ATOM 0 HG13 VAL A 45 -0.842 6.175 -0.988 1.00 0.61 H new ATOM 0 HG21 VAL A 45 -1.935 9.038 -0.781 1.00 0.52 H new ATOM 0 HG22 VAL A 45 -0.405 8.462 -0.077 1.00 0.52 H new ATOM 0 HG23 VAL A 45 -0.409 9.869 -1.167 1.00 0.52 H new ATOM 713 N ILE A 46 2.086 6.044 -1.197 1.00 0.55 N ATOM 714 CA ILE A 46 2.752 5.508 0.029 1.00 0.65 C ATOM 715 C ILE A 46 4.252 5.864 0.014 1.00 0.54 C ATOM 716 O ILE A 46 4.763 6.478 0.932 1.00 0.69 O ATOM 717 CB ILE A 46 2.486 3.970 0.102 1.00 0.95 C ATOM 718 CG1 ILE A 46 1.692 3.657 1.375 1.00 0.89 C ATOM 719 CG2 ILE A 46 3.774 3.128 0.106 1.00 2.21 C ATOM 720 CD1 ILE A 46 0.318 4.329 1.309 1.00 1.23 C ATOM 0 H ILE A 46 2.103 5.425 -2.007 1.00 0.55 H new ATOM 0 HA ILE A 46 2.341 5.962 0.931 1.00 0.65 H new ATOM 0 HB ILE A 46 1.928 3.704 -0.796 1.00 0.95 H new ATOM 0 HG12 ILE A 46 1.575 2.579 1.485 1.00 0.89 H new ATOM 0 HG13 ILE A 46 2.237 4.009 2.250 1.00 0.89 H new ATOM 0 HG21 ILE A 46 3.517 2.070 0.158 1.00 2.21 H new ATOM 0 HG22 ILE A 46 4.337 3.320 -0.807 1.00 2.21 H new ATOM 0 HG23 ILE A 46 4.382 3.397 0.970 1.00 2.21 H new ATOM 0 HD11 ILE A 46 -0.242 4.103 2.217 1.00 1.23 H new ATOM 0 HD12 ILE A 46 0.445 5.408 1.220 1.00 1.23 H new ATOM 0 HD13 ILE A 46 -0.229 3.955 0.443 1.00 1.23 H new ATOM 732 N ALA A 47 4.952 5.456 -1.010 1.00 0.50 N ATOM 733 CA ALA A 47 6.415 5.731 -1.091 1.00 0.49 C ATOM 734 C ALA A 47 6.667 7.239 -1.157 1.00 0.64 C ATOM 735 O ALA A 47 7.643 7.727 -0.617 1.00 0.83 O ATOM 736 CB ALA A 47 6.985 5.046 -2.327 1.00 0.60 C ATOM 0 H ALA A 47 4.569 4.939 -1.801 1.00 0.50 H new ATOM 0 HA ALA A 47 6.908 5.340 -0.201 1.00 0.49 H new ATOM 0 HB1 ALA A 47 8.055 5.244 -2.392 1.00 0.60 H new ATOM 0 HB2 ALA A 47 6.818 3.971 -2.257 1.00 0.60 H new ATOM 0 HB3 ALA A 47 6.490 5.433 -3.218 1.00 0.60 H new ATOM 742 N LYS A 48 5.787 7.986 -1.782 1.00 0.72 N ATOM 743 CA LYS A 48 5.979 9.467 -1.836 1.00 1.02 C ATOM 744 C LYS A 48 5.792 9.994 -0.414 1.00 1.08 C ATOM 745 O LYS A 48 6.507 10.862 0.048 1.00 1.29 O ATOM 746 CB LYS A 48 4.937 10.093 -2.768 1.00 1.17 C ATOM 747 CG LYS A 48 5.419 9.986 -4.216 1.00 2.18 C ATOM 748 CD LYS A 48 4.319 10.476 -5.161 1.00 2.76 C ATOM 749 CE LYS A 48 4.382 9.690 -6.472 1.00 4.29 C ATOM 750 NZ LYS A 48 5.499 10.212 -7.311 1.00 4.56 N ATOM 0 H LYS A 48 4.952 7.636 -2.252 1.00 0.72 H new ATOM 0 HA LYS A 48 6.969 9.719 -2.217 1.00 1.02 H new ATOM 0 HB2 LYS A 48 3.979 9.585 -2.654 1.00 1.17 H new ATOM 0 HB3 LYS A 48 4.777 11.138 -2.503 1.00 1.17 H new ATOM 0 HG2 LYS A 48 6.322 10.580 -4.354 1.00 2.18 H new ATOM 0 HG3 LYS A 48 5.678 8.953 -4.448 1.00 2.18 H new ATOM 0 HD2 LYS A 48 3.342 10.348 -4.695 1.00 2.76 H new ATOM 0 HD3 LYS A 48 4.442 11.541 -5.357 1.00 2.76 H new ATOM 0 HE2 LYS A 48 4.532 8.630 -6.266 1.00 4.29 H new ATOM 0 HE3 LYS A 48 3.437 9.780 -7.008 1.00 4.29 H new ATOM 0 HZ1 LYS A 48 5.542 9.678 -8.202 1.00 4.56 H new ATOM 0 HZ2 LYS A 48 5.337 11.218 -7.518 1.00 4.56 H new ATOM 0 HZ3 LYS A 48 6.398 10.104 -6.799 1.00 4.56 H new ATOM 764 N TYR A 49 4.858 9.417 0.289 1.00 0.98 N ATOM 765 CA TYR A 49 4.613 9.791 1.705 1.00 1.11 C ATOM 766 C TYR A 49 5.817 9.281 2.515 1.00 1.10 C ATOM 767 O TYR A 49 6.487 8.375 2.060 1.00 1.09 O ATOM 768 CB TYR A 49 3.328 9.067 2.144 1.00 1.27 C ATOM 769 CG TYR A 49 2.636 9.795 3.265 1.00 1.31 C ATOM 770 CD1 TYR A 49 2.466 11.182 3.211 1.00 2.64 C ATOM 771 CD2 TYR A 49 2.167 9.075 4.372 1.00 1.25 C ATOM 772 CE1 TYR A 49 1.833 11.846 4.261 1.00 3.09 C ATOM 773 CE2 TYR A 49 1.531 9.743 5.422 1.00 1.42 C ATOM 774 CZ TYR A 49 1.366 11.129 5.367 1.00 2.17 C ATOM 775 OH TYR A 49 0.740 11.794 6.403 1.00 2.74 O ATOM 0 H TYR A 49 4.242 8.687 -0.069 1.00 0.98 H new ATOM 0 HA TYR A 49 4.498 10.865 1.849 1.00 1.11 H new ATOM 0 HB2 TYR A 49 2.651 8.979 1.294 1.00 1.27 H new ATOM 0 HB3 TYR A 49 3.572 8.054 2.463 1.00 1.27 H new ATOM 0 HD1 TYR A 49 2.824 11.738 2.357 1.00 2.64 H new ATOM 0 HD2 TYR A 49 2.297 8.004 4.414 1.00 1.25 H new ATOM 0 HE1 TYR A 49 1.703 12.917 4.220 1.00 3.09 H new ATOM 0 HE2 TYR A 49 1.168 9.188 6.275 1.00 1.42 H new ATOM 0 HH TYR A 49 0.591 11.174 7.147 1.00 2.74 H new ATOM 785 N PRO A 50 6.085 9.838 3.688 1.00 1.22 N ATOM 786 CA PRO A 50 7.223 9.372 4.495 1.00 1.30 C ATOM 787 C PRO A 50 7.051 7.894 4.895 1.00 1.24 C ATOM 788 O PRO A 50 7.956 7.308 5.450 1.00 1.34 O ATOM 789 CB PRO A 50 7.240 10.283 5.730 1.00 1.52 C ATOM 790 CG PRO A 50 6.164 11.373 5.513 1.00 1.62 C ATOM 791 CD PRO A 50 5.325 10.952 4.301 1.00 1.40 C ATOM 0 HA PRO A 50 8.161 9.424 3.942 1.00 1.30 H new ATOM 0 HB2 PRO A 50 7.030 9.710 6.633 1.00 1.52 H new ATOM 0 HB3 PRO A 50 8.223 10.735 5.861 1.00 1.52 H new ATOM 0 HG2 PRO A 50 5.536 11.474 6.398 1.00 1.62 H new ATOM 0 HG3 PRO A 50 6.630 12.343 5.340 1.00 1.62 H new ATOM 0 HD2 PRO A 50 4.327 10.633 4.602 1.00 1.40 H new ATOM 0 HD3 PRO A 50 5.198 11.778 3.601 1.00 1.40 H new ATOM 799 N HIS A 51 5.900 7.284 4.624 1.00 1.19 N ATOM 800 CA HIS A 51 5.679 5.847 4.980 1.00 1.25 C ATOM 801 C HIS A 51 6.095 5.572 6.431 1.00 1.28 C ATOM 802 O HIS A 51 6.202 6.476 7.235 1.00 1.92 O ATOM 803 CB HIS A 51 6.433 4.927 3.988 1.00 1.72 C ATOM 804 CG HIS A 51 7.921 4.941 4.231 1.00 1.35 C ATOM 805 ND1 HIS A 51 8.781 5.754 3.509 1.00 2.07 N ATOM 806 CD2 HIS A 51 8.712 4.247 5.113 1.00 2.62 C ATOM 807 CE1 HIS A 51 10.027 5.531 3.966 1.00 2.56 C ATOM 808 NE2 HIS A 51 10.042 4.621 4.943 1.00 3.23 N ATOM 0 H HIS A 51 5.107 7.735 4.168 1.00 1.19 H new ATOM 0 HA HIS A 51 4.614 5.627 4.901 1.00 1.25 H new ATOM 0 HB2 HIS A 51 6.059 3.907 4.082 1.00 1.72 H new ATOM 0 HB3 HIS A 51 6.229 5.249 2.967 1.00 1.72 H new ATOM 0 HD2 HIS A 51 8.356 3.521 5.830 1.00 2.62 H new ATOM 0 HE1 HIS A 51 10.908 6.028 3.588 1.00 2.56 H new ATOM 0 HE2 HIS A 51 10.853 4.274 5.455 1.00 3.23 H new ATOM 816 N LYS A 52 6.312 4.326 6.764 1.00 1.21 N ATOM 817 CA LYS A 52 6.700 3.961 8.156 1.00 1.57 C ATOM 818 C LYS A 52 5.669 4.514 9.145 1.00 1.54 C ATOM 819 O LYS A 52 5.700 5.673 9.513 1.00 2.31 O ATOM 820 CB LYS A 52 8.084 4.531 8.479 1.00 2.09 C ATOM 821 CG LYS A 52 8.540 4.024 9.850 1.00 2.32 C ATOM 822 CD LYS A 52 9.339 5.117 10.561 1.00 3.11 C ATOM 823 CE LYS A 52 9.202 4.948 12.075 1.00 3.37 C ATOM 824 NZ LYS A 52 10.342 4.138 12.590 1.00 4.14 N ATOM 0 H LYS A 52 6.235 3.538 6.121 1.00 1.21 H new ATOM 0 HA LYS A 52 6.733 2.875 8.242 1.00 1.57 H new ATOM 0 HB2 LYS A 52 8.800 4.232 7.713 1.00 2.09 H new ATOM 0 HB3 LYS A 52 8.050 5.620 8.476 1.00 2.09 H new ATOM 0 HG2 LYS A 52 7.675 3.742 10.451 1.00 2.32 H new ATOM 0 HG3 LYS A 52 9.152 3.130 9.733 1.00 2.32 H new ATOM 0 HD2 LYS A 52 10.388 5.061 10.272 1.00 3.11 H new ATOM 0 HD3 LYS A 52 8.977 6.100 10.260 1.00 3.11 H new ATOM 0 HE2 LYS A 52 9.187 5.924 12.561 1.00 3.37 H new ATOM 0 HE3 LYS A 52 8.258 4.459 12.313 1.00 3.37 H new ATOM 0 HZ1 LYS A 52 10.249 4.023 13.619 1.00 4.14 H new ATOM 0 HZ2 LYS A 52 10.337 3.203 12.135 1.00 4.14 H new ATOM 0 HZ3 LYS A 52 11.237 4.622 12.375 1.00 4.14 H new ATOM 838 N ILE A 53 4.756 3.684 9.571 1.00 1.47 N ATOM 839 CA ILE A 53 3.710 4.147 10.530 1.00 1.69 C ATOM 840 C ILE A 53 3.390 3.024 11.521 1.00 1.85 C ATOM 841 O ILE A 53 3.279 1.872 11.149 1.00 1.93 O ATOM 842 CB ILE A 53 2.440 4.531 9.760 1.00 1.71 C ATOM 843 CG1 ILE A 53 1.987 3.353 8.892 1.00 1.92 C ATOM 844 CG2 ILE A 53 2.724 5.737 8.859 1.00 2.07 C ATOM 845 CD1 ILE A 53 0.625 3.671 8.273 1.00 2.12 C ATOM 0 H ILE A 53 4.688 2.704 9.297 1.00 1.47 H new ATOM 0 HA ILE A 53 4.078 5.016 11.075 1.00 1.69 H new ATOM 0 HB ILE A 53 1.656 4.785 10.473 1.00 1.71 H new ATOM 0 HG12 ILE A 53 2.719 3.162 8.108 1.00 1.92 H new ATOM 0 HG13 ILE A 53 1.922 2.447 9.495 1.00 1.92 H new ATOM 0 HG21 ILE A 53 1.819 6.006 8.314 1.00 2.07 H new ATOM 0 HG22 ILE A 53 3.043 6.581 9.471 1.00 2.07 H new ATOM 0 HG23 ILE A 53 3.512 5.484 8.150 1.00 2.07 H new ATOM 0 HD11 ILE A 53 0.302 2.833 7.655 1.00 2.12 H new ATOM 0 HD12 ILE A 53 -0.104 3.840 9.065 1.00 2.12 H new ATOM 0 HD13 ILE A 53 0.706 4.567 7.657 1.00 2.12 H new ATOM 857 N LYS A 54 3.246 3.354 12.779 1.00 2.16 N ATOM 858 CA LYS A 54 2.931 2.312 13.799 1.00 2.44 C ATOM 859 C LYS A 54 1.413 2.179 13.947 1.00 2.29 C ATOM 860 O LYS A 54 0.904 1.125 14.274 1.00 2.59 O ATOM 861 CB LYS A 54 3.545 2.712 15.144 1.00 3.09 C ATOM 862 CG LYS A 54 4.914 2.046 15.299 1.00 4.27 C ATOM 863 CD LYS A 54 5.209 1.818 16.783 1.00 5.01 C ATOM 864 CE LYS A 54 6.531 1.063 16.929 1.00 6.56 C ATOM 865 NZ LYS A 54 6.451 -0.227 16.186 1.00 7.80 N ATOM 0 H LYS A 54 3.333 4.303 13.143 1.00 2.16 H new ATOM 0 HA LYS A 54 3.347 1.356 13.480 1.00 2.44 H new ATOM 0 HB2 LYS A 54 3.648 3.796 15.201 1.00 3.09 H new ATOM 0 HB3 LYS A 54 2.888 2.411 15.960 1.00 3.09 H new ATOM 0 HG2 LYS A 54 4.930 1.096 14.765 1.00 4.27 H new ATOM 0 HG3 LYS A 54 5.687 2.674 14.856 1.00 4.27 H new ATOM 0 HD2 LYS A 54 5.264 2.773 17.305 1.00 5.01 H new ATOM 0 HD3 LYS A 54 4.400 1.250 17.243 1.00 5.01 H new ATOM 0 HE2 LYS A 54 7.352 1.667 16.543 1.00 6.56 H new ATOM 0 HE3 LYS A 54 6.741 0.876 17.982 1.00 6.56 H new ATOM 0 HZ1 LYS A 54 6.915 -0.975 16.739 1.00 7.80 H new ATOM 0 HZ2 LYS A 54 5.453 -0.478 16.033 1.00 7.80 H new ATOM 0 HZ3 LYS A 54 6.928 -0.129 15.267 1.00 7.80 H new ATOM 879 N SER A 55 0.688 3.246 13.713 1.00 2.18 N ATOM 880 CA SER A 55 -0.798 3.192 13.844 1.00 2.21 C ATOM 881 C SER A 55 -1.402 2.482 12.627 1.00 2.08 C ATOM 882 O SER A 55 -1.801 1.335 12.708 1.00 2.85 O ATOM 883 CB SER A 55 -1.353 4.615 13.933 1.00 2.46 C ATOM 884 OG SER A 55 -2.767 4.578 13.788 1.00 2.69 O ATOM 0 H SER A 55 1.064 4.153 13.436 1.00 2.18 H new ATOM 0 HA SER A 55 -1.060 2.640 14.747 1.00 2.21 H new ATOM 0 HB2 SER A 55 -1.086 5.063 14.890 1.00 2.46 H new ATOM 0 HB3 SER A 55 -0.912 5.239 13.155 1.00 2.46 H new ATOM 0 HG SER A 55 -3.126 5.488 13.846 1.00 2.69 H new ATOM 890 N GLY A 56 -1.476 3.156 11.506 1.00 2.30 N ATOM 891 CA GLY A 56 -2.059 2.524 10.284 1.00 2.29 C ATOM 892 C GLY A 56 -3.187 3.399 9.720 1.00 1.95 C ATOM 893 O GLY A 56 -3.560 3.268 8.570 1.00 2.01 O ATOM 0 H GLY A 56 -1.157 4.117 11.385 1.00 2.30 H new ATOM 0 HA2 GLY A 56 -1.283 2.388 9.531 1.00 2.29 H new ATOM 0 HA3 GLY A 56 -2.444 1.534 10.527 1.00 2.29 H new ATOM 897 N ALA A 57 -3.737 4.284 10.519 1.00 1.75 N ATOM 898 CA ALA A 57 -4.843 5.161 10.027 1.00 1.59 C ATOM 899 C ALA A 57 -4.326 6.103 8.932 1.00 1.28 C ATOM 900 O ALA A 57 -5.089 6.601 8.127 1.00 1.27 O ATOM 901 CB ALA A 57 -5.389 5.991 11.192 1.00 1.65 C ATOM 0 H ALA A 57 -3.466 4.435 11.491 1.00 1.75 H new ATOM 0 HA ALA A 57 -5.634 4.536 9.614 1.00 1.59 H new ATOM 0 HB1 ALA A 57 -6.196 6.632 10.836 1.00 1.65 H new ATOM 0 HB2 ALA A 57 -5.769 5.325 11.966 1.00 1.65 H new ATOM 0 HB3 ALA A 57 -4.591 6.608 11.604 1.00 1.65 H new ATOM 907 N GLU A 58 -3.041 6.356 8.898 1.00 1.15 N ATOM 908 CA GLU A 58 -2.479 7.270 7.860 1.00 0.93 C ATOM 909 C GLU A 58 -2.650 6.651 6.466 1.00 0.92 C ATOM 910 O GLU A 58 -2.694 7.349 5.471 1.00 0.99 O ATOM 911 CB GLU A 58 -0.990 7.495 8.134 1.00 1.09 C ATOM 912 CG GLU A 58 -0.809 8.058 9.546 1.00 1.53 C ATOM 913 CD GLU A 58 -1.021 9.573 9.522 1.00 2.45 C ATOM 914 OE1 GLU A 58 -0.065 10.281 9.254 1.00 3.33 O ATOM 915 OE2 GLU A 58 -2.137 9.999 9.772 1.00 3.57 O ATOM 0 H GLU A 58 -2.357 5.967 9.547 1.00 1.15 H new ATOM 0 HA GLU A 58 -3.010 8.221 7.897 1.00 0.93 H new ATOM 0 HB2 GLU A 58 -0.445 6.556 8.033 1.00 1.09 H new ATOM 0 HB3 GLU A 58 -0.575 8.185 7.400 1.00 1.09 H new ATOM 0 HG2 GLU A 58 -1.519 7.591 10.229 1.00 1.53 H new ATOM 0 HG3 GLU A 58 0.189 7.826 9.917 1.00 1.53 H new ATOM 922 N ALA A 59 -2.737 5.348 6.385 1.00 0.97 N ATOM 923 CA ALA A 59 -2.892 4.687 5.054 1.00 1.08 C ATOM 924 C ALA A 59 -4.325 4.858 4.537 1.00 1.23 C ATOM 925 O ALA A 59 -4.565 4.807 3.348 1.00 1.39 O ATOM 926 CB ALA A 59 -2.580 3.195 5.187 1.00 1.41 C ATOM 0 H ALA A 59 -2.707 4.713 7.183 1.00 0.97 H new ATOM 0 HA ALA A 59 -2.202 5.151 4.349 1.00 1.08 H new ATOM 0 HB1 ALA A 59 -2.693 2.712 4.217 1.00 1.41 H new ATOM 0 HB2 ALA A 59 -1.556 3.067 5.539 1.00 1.41 H new ATOM 0 HB3 ALA A 59 -3.268 2.742 5.900 1.00 1.41 H new ATOM 932 N LYS A 60 -5.279 5.045 5.417 1.00 1.30 N ATOM 933 CA LYS A 60 -6.695 5.198 4.961 1.00 1.60 C ATOM 934 C LYS A 60 -7.028 6.675 4.702 1.00 1.47 C ATOM 935 O LYS A 60 -7.970 6.981 3.995 1.00 1.69 O ATOM 936 CB LYS A 60 -7.639 4.638 6.030 1.00 2.09 C ATOM 937 CG LYS A 60 -7.404 5.356 7.361 1.00 2.57 C ATOM 938 CD LYS A 60 -8.691 5.329 8.189 1.00 2.53 C ATOM 939 CE LYS A 60 -8.803 6.621 9.001 1.00 3.96 C ATOM 940 NZ LYS A 60 -10.239 6.929 9.249 1.00 4.10 N ATOM 0 H LYS A 60 -5.139 5.098 6.426 1.00 1.30 H new ATOM 0 HA LYS A 60 -6.822 4.647 4.029 1.00 1.60 H new ATOM 0 HB2 LYS A 60 -8.675 4.766 5.716 1.00 2.09 H new ATOM 0 HB3 LYS A 60 -7.472 3.568 6.150 1.00 2.09 H new ATOM 0 HG2 LYS A 60 -6.596 4.872 7.910 1.00 2.57 H new ATOM 0 HG3 LYS A 60 -7.096 6.386 7.181 1.00 2.57 H new ATOM 0 HD2 LYS A 60 -9.555 5.223 7.534 1.00 2.53 H new ATOM 0 HD3 LYS A 60 -8.689 4.467 8.856 1.00 2.53 H new ATOM 0 HE2 LYS A 60 -8.274 6.515 9.948 1.00 3.96 H new ATOM 0 HE3 LYS A 60 -8.331 7.443 8.463 1.00 3.96 H new ATOM 0 HZ1 LYS A 60 -10.315 7.807 9.801 1.00 4.10 H new ATOM 0 HZ2 LYS A 60 -10.731 7.047 8.340 1.00 4.10 H new ATOM 0 HZ3 LYS A 60 -10.675 6.148 9.779 1.00 4.10 H new ATOM 954 N LYS A 61 -6.278 7.589 5.270 1.00 1.31 N ATOM 955 CA LYS A 61 -6.574 9.039 5.054 1.00 1.42 C ATOM 956 C LYS A 61 -5.994 9.507 3.715 1.00 1.18 C ATOM 957 O LYS A 61 -6.539 10.382 3.069 1.00 1.47 O ATOM 958 CB LYS A 61 -5.969 9.868 6.198 1.00 1.50 C ATOM 959 CG LYS A 61 -4.440 9.739 6.193 1.00 1.82 C ATOM 960 CD LYS A 61 -3.854 10.615 7.301 1.00 2.06 C ATOM 961 CE LYS A 61 -2.470 11.112 6.882 1.00 2.38 C ATOM 962 NZ LYS A 61 -2.254 12.490 7.411 1.00 2.71 N ATOM 0 H LYS A 61 -5.477 7.394 5.871 1.00 1.31 H new ATOM 0 HA LYS A 61 -7.655 9.178 5.037 1.00 1.42 H new ATOM 0 HB2 LYS A 61 -6.254 10.915 6.089 1.00 1.50 H new ATOM 0 HB3 LYS A 61 -6.367 9.528 7.154 1.00 1.50 H new ATOM 0 HG2 LYS A 61 -4.151 8.699 6.345 1.00 1.82 H new ATOM 0 HG3 LYS A 61 -4.041 10.042 5.225 1.00 1.82 H new ATOM 0 HD2 LYS A 61 -4.512 11.462 7.496 1.00 2.06 H new ATOM 0 HD3 LYS A 61 -3.782 10.047 8.228 1.00 2.06 H new ATOM 0 HE2 LYS A 61 -1.700 10.440 7.262 1.00 2.38 H new ATOM 0 HE3 LYS A 61 -2.385 11.111 5.795 1.00 2.38 H new ATOM 0 HZ1 LYS A 61 -1.268 12.775 7.244 1.00 2.71 H new ATOM 0 HZ2 LYS A 61 -2.893 13.152 6.926 1.00 2.71 H new ATOM 0 HZ3 LYS A 61 -2.450 12.505 8.432 1.00 2.71 H new ATOM 976 N LEU A 62 -4.886 8.939 3.300 1.00 0.80 N ATOM 977 CA LEU A 62 -4.262 9.363 2.007 1.00 0.85 C ATOM 978 C LEU A 62 -5.282 9.191 0.855 1.00 0.99 C ATOM 979 O LEU A 62 -6.012 8.220 0.843 1.00 1.23 O ATOM 980 CB LEU A 62 -3.025 8.507 1.723 1.00 0.90 C ATOM 981 CG LEU A 62 -2.048 8.578 2.904 1.00 0.95 C ATOM 982 CD1 LEU A 62 -1.345 7.228 3.061 1.00 1.06 C ATOM 983 CD2 LEU A 62 -0.998 9.660 2.644 1.00 1.02 C ATOM 0 H LEU A 62 -4.388 8.202 3.800 1.00 0.80 H new ATOM 0 HA LEU A 62 -3.968 10.410 2.079 1.00 0.85 H new ATOM 0 HB2 LEU A 62 -3.322 7.473 1.549 1.00 0.90 H new ATOM 0 HB3 LEU A 62 -2.534 8.855 0.814 1.00 0.90 H new ATOM 0 HG LEU A 62 -2.600 8.818 3.812 1.00 0.95 H new ATOM 0 HD11 LEU A 62 -0.650 7.275 3.899 1.00 1.06 H new ATOM 0 HD12 LEU A 62 -2.087 6.451 3.247 1.00 1.06 H new ATOM 0 HD13 LEU A 62 -0.797 6.995 2.148 1.00 1.06 H new ATOM 0 HD21 LEU A 62 -0.307 9.706 3.486 1.00 1.02 H new ATOM 0 HD22 LEU A 62 -0.447 9.421 1.735 1.00 1.02 H new ATOM 0 HD23 LEU A 62 -1.491 10.625 2.526 1.00 1.02 H new ATOM 995 N PRO A 63 -5.322 10.131 -0.083 1.00 1.04 N ATOM 996 CA PRO A 63 -6.271 10.054 -1.213 1.00 1.26 C ATOM 997 C PRO A 63 -5.964 8.840 -2.099 1.00 1.42 C ATOM 998 O PRO A 63 -6.861 8.169 -2.575 1.00 2.71 O ATOM 999 CB PRO A 63 -6.060 11.358 -2.001 1.00 1.43 C ATOM 1000 CG PRO A 63 -4.907 12.138 -1.324 1.00 1.45 C ATOM 1001 CD PRO A 63 -4.448 11.330 -0.101 1.00 1.15 C ATOM 0 HA PRO A 63 -7.300 9.940 -0.871 1.00 1.26 H new ATOM 0 HB2 PRO A 63 -5.816 11.141 -3.041 1.00 1.43 H new ATOM 0 HB3 PRO A 63 -6.973 11.953 -2.006 1.00 1.43 H new ATOM 0 HG2 PRO A 63 -4.081 12.279 -2.021 1.00 1.45 H new ATOM 0 HG3 PRO A 63 -5.243 13.130 -1.022 1.00 1.45 H new ATOM 0 HD2 PRO A 63 -3.397 11.051 -0.184 1.00 1.15 H new ATOM 0 HD3 PRO A 63 -4.553 11.909 0.817 1.00 1.15 H new ATOM 1009 N GLY A 64 -4.706 8.561 -2.329 1.00 1.81 N ATOM 1010 CA GLY A 64 -4.333 7.398 -3.193 1.00 2.10 C ATOM 1011 C GLY A 64 -4.896 6.102 -2.606 1.00 1.61 C ATOM 1012 O GLY A 64 -5.489 5.303 -3.307 1.00 1.66 O ATOM 0 H GLY A 64 -3.918 9.090 -1.955 1.00 1.81 H new ATOM 0 HA2 GLY A 64 -4.718 7.547 -4.202 1.00 2.10 H new ATOM 0 HA3 GLY A 64 -3.248 7.328 -3.273 1.00 2.10 H new ATOM 1016 N VAL A 65 -4.715 5.887 -1.328 1.00 1.48 N ATOM 1017 CA VAL A 65 -5.241 4.636 -0.692 1.00 1.37 C ATOM 1018 C VAL A 65 -6.510 4.976 0.095 1.00 1.64 C ATOM 1019 O VAL A 65 -7.009 6.084 0.033 1.00 2.48 O ATOM 1020 CB VAL A 65 -4.199 3.988 0.266 1.00 1.48 C ATOM 1021 CG1 VAL A 65 -3.968 2.532 -0.142 1.00 1.53 C ATOM 1022 CG2 VAL A 65 -2.848 4.721 0.224 1.00 1.85 C ATOM 0 H VAL A 65 -4.227 6.521 -0.696 1.00 1.48 H new ATOM 0 HA VAL A 65 -5.456 3.917 -1.483 1.00 1.37 H new ATOM 0 HB VAL A 65 -4.600 4.054 1.278 1.00 1.48 H new ATOM 0 HG11 VAL A 65 -3.238 2.078 0.528 1.00 1.53 H new ATOM 0 HG12 VAL A 65 -4.908 1.983 -0.081 1.00 1.53 H new ATOM 0 HG13 VAL A 65 -3.593 2.496 -1.165 1.00 1.53 H new ATOM 0 HG21 VAL A 65 -2.150 4.237 0.907 1.00 1.85 H new ATOM 0 HG22 VAL A 65 -2.447 4.687 -0.789 1.00 1.85 H new ATOM 0 HG23 VAL A 65 -2.988 5.759 0.524 1.00 1.85 H new ATOM 1032 N GLY A 66 -7.032 4.029 0.834 1.00 1.71 N ATOM 1033 CA GLY A 66 -8.268 4.288 1.631 1.00 2.13 C ATOM 1034 C GLY A 66 -9.480 3.693 0.911 1.00 1.92 C ATOM 1035 O GLY A 66 -10.324 4.409 0.406 1.00 3.30 O ATOM 0 H GLY A 66 -6.654 3.086 0.919 1.00 1.71 H new ATOM 0 HA2 GLY A 66 -8.171 3.849 2.624 1.00 2.13 H new ATOM 0 HA3 GLY A 66 -8.405 5.360 1.769 1.00 2.13 H new ATOM 1039 N THR A 67 -9.571 2.388 0.863 1.00 1.38 N ATOM 1040 CA THR A 67 -10.727 1.734 0.179 1.00 2.02 C ATOM 1041 C THR A 67 -10.603 0.215 0.316 1.00 1.75 C ATOM 1042 O THR A 67 -11.569 -0.474 0.585 1.00 2.71 O ATOM 1043 CB THR A 67 -10.731 2.115 -1.304 1.00 3.12 C ATOM 1044 OG1 THR A 67 -11.740 1.375 -1.978 1.00 3.29 O ATOM 1045 CG2 THR A 67 -9.367 1.800 -1.920 1.00 4.66 C ATOM 0 H THR A 67 -8.891 1.745 1.270 1.00 1.38 H new ATOM 0 HA THR A 67 -11.657 2.068 0.639 1.00 2.02 H new ATOM 0 HB THR A 67 -10.933 3.181 -1.404 1.00 3.12 H new ATOM 0 HG1 THR A 67 -11.745 1.619 -2.927 1.00 3.29 H new ATOM 0 HG21 THR A 67 -9.373 2.072 -2.975 1.00 4.66 H new ATOM 0 HG22 THR A 67 -8.594 2.369 -1.403 1.00 4.66 H new ATOM 0 HG23 THR A 67 -9.161 0.734 -1.821 1.00 4.66 H new ATOM 1053 N LYS A 68 -9.417 -0.308 0.136 1.00 1.56 N ATOM 1054 CA LYS A 68 -9.213 -1.782 0.255 1.00 1.27 C ATOM 1055 C LYS A 68 -7.763 -2.055 0.659 1.00 0.99 C ATOM 1056 O LYS A 68 -7.496 -2.807 1.578 1.00 1.12 O ATOM 1057 CB LYS A 68 -9.515 -2.451 -1.094 1.00 1.41 C ATOM 1058 CG LYS A 68 -10.829 -3.231 -1.003 1.00 1.92 C ATOM 1059 CD LYS A 68 -10.593 -4.548 -0.260 1.00 2.17 C ATOM 1060 CE LYS A 68 -11.496 -5.637 -0.842 1.00 2.86 C ATOM 1061 NZ LYS A 68 -12.720 -5.768 -0.005 1.00 3.91 N ATOM 0 H LYS A 68 -8.578 0.226 -0.089 1.00 1.56 H new ATOM 0 HA LYS A 68 -9.883 -2.189 1.012 1.00 1.27 H new ATOM 0 HB2 LYS A 68 -9.583 -1.696 -1.878 1.00 1.41 H new ATOM 0 HB3 LYS A 68 -8.701 -3.122 -1.368 1.00 1.41 H new ATOM 0 HG2 LYS A 68 -11.581 -2.638 -0.482 1.00 1.92 H new ATOM 0 HG3 LYS A 68 -11.216 -3.430 -2.002 1.00 1.92 H new ATOM 0 HD2 LYS A 68 -9.548 -4.844 -0.347 1.00 2.17 H new ATOM 0 HD3 LYS A 68 -10.800 -4.420 0.802 1.00 2.17 H new ATOM 0 HE2 LYS A 68 -11.769 -5.388 -1.867 1.00 2.86 H new ATOM 0 HE3 LYS A 68 -10.962 -6.587 -0.876 1.00 2.86 H new ATOM 0 HZ1 LYS A 68 -13.334 -6.508 -0.401 1.00 3.91 H new ATOM 0 HZ2 LYS A 68 -12.451 -6.024 0.966 1.00 3.91 H new ATOM 0 HZ3 LYS A 68 -13.232 -4.863 0.005 1.00 3.91 H new ATOM 1075 N ILE A 69 -6.827 -1.443 -0.020 1.00 0.80 N ATOM 1076 CA ILE A 69 -5.389 -1.653 0.318 1.00 0.61 C ATOM 1077 C ILE A 69 -5.083 -1.035 1.688 1.00 0.64 C ATOM 1078 O ILE A 69 -4.113 -1.393 2.326 1.00 0.69 O ATOM 1079 CB ILE A 69 -4.514 -0.996 -0.755 1.00 0.60 C ATOM 1080 CG1 ILE A 69 -4.894 -1.554 -2.135 1.00 0.75 C ATOM 1081 CG2 ILE A 69 -3.033 -1.278 -0.469 1.00 0.80 C ATOM 1082 CD1 ILE A 69 -4.648 -3.067 -2.188 1.00 2.47 C ATOM 0 H ILE A 69 -6.999 -0.805 -0.797 1.00 0.80 H new ATOM 0 HA ILE A 69 -5.177 -2.721 0.355 1.00 0.61 H new ATOM 0 HB ILE A 69 -4.676 0.082 -0.742 1.00 0.60 H new ATOM 0 HG12 ILE A 69 -5.943 -1.342 -2.343 1.00 0.75 H new ATOM 0 HG13 ILE A 69 -4.309 -1.057 -2.909 1.00 0.75 H new ATOM 0 HG21 ILE A 69 -2.418 -0.808 -1.236 1.00 0.80 H new ATOM 0 HG22 ILE A 69 -2.767 -0.873 0.508 1.00 0.80 H new ATOM 0 HG23 ILE A 69 -2.860 -2.354 -0.475 1.00 0.80 H new ATOM 0 HD11 ILE A 69 -4.922 -3.446 -3.172 1.00 2.47 H new ATOM 0 HD12 ILE A 69 -3.594 -3.271 -2.002 1.00 2.47 H new ATOM 0 HD13 ILE A 69 -5.253 -3.561 -1.428 1.00 2.47 H new ATOM 1094 N ALA A 70 -5.900 -0.113 2.146 1.00 0.73 N ATOM 1095 CA ALA A 70 -5.654 0.524 3.479 1.00 0.87 C ATOM 1096 C ALA A 70 -5.588 -0.555 4.565 1.00 0.95 C ATOM 1097 O ALA A 70 -4.723 -0.531 5.421 1.00 0.92 O ATOM 1098 CB ALA A 70 -6.794 1.496 3.797 1.00 1.02 C ATOM 0 H ALA A 70 -6.726 0.225 1.653 1.00 0.73 H new ATOM 0 HA ALA A 70 -4.708 1.065 3.450 1.00 0.87 H new ATOM 0 HB1 ALA A 70 -6.616 1.960 4.767 1.00 1.02 H new ATOM 0 HB2 ALA A 70 -6.840 2.267 3.028 1.00 1.02 H new ATOM 0 HB3 ALA A 70 -7.739 0.953 3.822 1.00 1.02 H new ATOM 1104 N GLU A 71 -6.490 -1.504 4.527 1.00 1.13 N ATOM 1105 CA GLU A 71 -6.480 -2.592 5.548 1.00 1.28 C ATOM 1106 C GLU A 71 -5.192 -3.406 5.402 1.00 1.18 C ATOM 1107 O GLU A 71 -4.678 -3.945 6.364 1.00 1.18 O ATOM 1108 CB GLU A 71 -7.689 -3.507 5.336 1.00 1.54 C ATOM 1109 CG GLU A 71 -7.867 -4.406 6.563 1.00 1.65 C ATOM 1110 CD GLU A 71 -9.008 -5.394 6.314 1.00 1.90 C ATOM 1111 OE1 GLU A 71 -8.796 -6.338 5.571 1.00 2.46 O ATOM 1112 OE2 GLU A 71 -10.073 -5.190 6.871 1.00 2.91 O ATOM 0 H GLU A 71 -7.233 -1.571 3.831 1.00 1.13 H new ATOM 0 HA GLU A 71 -6.529 -2.157 6.546 1.00 1.28 H new ATOM 0 HB2 GLU A 71 -8.587 -2.910 5.175 1.00 1.54 H new ATOM 0 HB3 GLU A 71 -7.546 -4.116 4.443 1.00 1.54 H new ATOM 0 HG2 GLU A 71 -6.943 -4.946 6.768 1.00 1.65 H new ATOM 0 HG3 GLU A 71 -8.083 -3.799 7.443 1.00 1.65 H new ATOM 1119 N LYS A 72 -4.669 -3.498 4.204 1.00 1.14 N ATOM 1120 CA LYS A 72 -3.413 -4.273 3.986 1.00 1.12 C ATOM 1121 C LYS A 72 -2.244 -3.542 4.650 1.00 0.94 C ATOM 1122 O LYS A 72 -1.310 -4.160 5.128 1.00 0.96 O ATOM 1123 CB LYS A 72 -3.148 -4.413 2.484 1.00 1.16 C ATOM 1124 CG LYS A 72 -2.561 -5.798 2.195 1.00 1.15 C ATOM 1125 CD LYS A 72 -1.574 -5.703 1.031 1.00 1.94 C ATOM 1126 CE LYS A 72 -0.649 -6.923 1.042 1.00 2.80 C ATOM 1127 NZ LYS A 72 -1.417 -8.133 0.635 1.00 2.62 N ATOM 0 H LYS A 72 -5.061 -3.068 3.366 1.00 1.14 H new ATOM 0 HA LYS A 72 -3.517 -5.265 4.425 1.00 1.12 H new ATOM 0 HB2 LYS A 72 -4.074 -4.275 1.926 1.00 1.16 H new ATOM 0 HB3 LYS A 72 -2.458 -3.637 2.152 1.00 1.16 H new ATOM 0 HG2 LYS A 72 -2.057 -6.183 3.082 1.00 1.15 H new ATOM 0 HG3 LYS A 72 -3.359 -6.499 1.952 1.00 1.15 H new ATOM 0 HD2 LYS A 72 -2.114 -5.652 0.086 1.00 1.94 H new ATOM 0 HD3 LYS A 72 -0.987 -4.788 1.112 1.00 1.94 H new ATOM 0 HE2 LYS A 72 0.188 -6.764 0.362 1.00 2.80 H new ATOM 0 HE3 LYS A 72 -0.228 -7.064 2.037 1.00 2.80 H new ATOM 0 HZ1 LYS A 72 -0.778 -8.952 0.593 1.00 2.62 H new ATOM 0 HZ2 LYS A 72 -2.170 -8.316 1.329 1.00 2.62 H new ATOM 0 HZ3 LYS A 72 -1.841 -7.976 -0.302 1.00 2.62 H new ATOM 1141 N ILE A 73 -2.294 -2.232 4.694 1.00 0.84 N ATOM 1142 CA ILE A 73 -1.188 -1.463 5.341 1.00 0.71 C ATOM 1143 C ILE A 73 -1.195 -1.778 6.837 1.00 0.74 C ATOM 1144 O ILE A 73 -0.160 -1.886 7.469 1.00 0.79 O ATOM 1145 CB ILE A 73 -1.386 0.047 5.124 1.00 0.68 C ATOM 1146 CG1 ILE A 73 -1.710 0.349 3.650 1.00 0.88 C ATOM 1147 CG2 ILE A 73 -0.104 0.786 5.509 1.00 0.62 C ATOM 1148 CD1 ILE A 73 -0.608 -0.202 2.734 1.00 0.97 C ATOM 0 H ILE A 73 -3.051 -1.665 4.311 1.00 0.84 H new ATOM 0 HA ILE A 73 -0.233 -1.748 4.899 1.00 0.71 H new ATOM 0 HB ILE A 73 -2.218 0.379 5.745 1.00 0.68 H new ATOM 0 HG12 ILE A 73 -2.669 -0.096 3.384 1.00 0.88 H new ATOM 0 HG13 ILE A 73 -1.807 1.425 3.506 1.00 0.88 H new ATOM 0 HG21 ILE A 73 -0.241 1.856 5.356 1.00 0.62 H new ATOM 0 HG22 ILE A 73 0.125 0.595 6.558 1.00 0.62 H new ATOM 0 HG23 ILE A 73 0.720 0.434 4.888 1.00 0.62 H new ATOM 0 HD11 ILE A 73 -0.853 0.020 1.695 1.00 0.97 H new ATOM 0 HD12 ILE A 73 0.344 0.263 2.990 1.00 0.97 H new ATOM 0 HD13 ILE A 73 -0.531 -1.281 2.866 1.00 0.97 H new ATOM 1160 N ASP A 74 -2.363 -1.949 7.403 1.00 0.83 N ATOM 1161 CA ASP A 74 -2.449 -2.288 8.851 1.00 0.92 C ATOM 1162 C ASP A 74 -1.956 -3.724 9.036 1.00 0.99 C ATOM 1163 O ASP A 74 -1.364 -4.062 10.044 1.00 0.99 O ATOM 1164 CB ASP A 74 -3.902 -2.173 9.322 1.00 1.01 C ATOM 1165 CG ASP A 74 -4.239 -0.705 9.587 1.00 1.92 C ATOM 1166 OD1 ASP A 74 -3.891 0.120 8.760 1.00 3.11 O ATOM 1167 OD2 ASP A 74 -4.840 -0.431 10.613 1.00 2.57 O ATOM 0 H ASP A 74 -3.259 -1.868 6.923 1.00 0.83 H new ATOM 0 HA ASP A 74 -1.836 -1.603 9.437 1.00 0.92 H new ATOM 0 HB2 ASP A 74 -4.574 -2.580 8.566 1.00 1.01 H new ATOM 0 HB3 ASP A 74 -4.049 -2.760 10.229 1.00 1.01 H new ATOM 1172 N GLU A 75 -2.182 -4.565 8.054 1.00 1.10 N ATOM 1173 CA GLU A 75 -1.713 -5.978 8.145 1.00 1.22 C ATOM 1174 C GLU A 75 -0.186 -5.985 8.209 1.00 1.21 C ATOM 1175 O GLU A 75 0.416 -6.828 8.845 1.00 1.26 O ATOM 1176 CB GLU A 75 -2.181 -6.754 6.913 1.00 1.42 C ATOM 1177 CG GLU A 75 -2.061 -8.257 7.179 1.00 1.31 C ATOM 1178 CD GLU A 75 -2.466 -9.032 5.924 1.00 1.92 C ATOM 1179 OE1 GLU A 75 -1.876 -8.787 4.885 1.00 2.71 O ATOM 1180 OE2 GLU A 75 -3.359 -9.857 6.023 1.00 2.93 O ATOM 0 H GLU A 75 -2.673 -4.329 7.192 1.00 1.10 H new ATOM 0 HA GLU A 75 -2.123 -6.449 9.038 1.00 1.22 H new ATOM 0 HB2 GLU A 75 -3.214 -6.497 6.679 1.00 1.42 H new ATOM 0 HB3 GLU A 75 -1.580 -6.478 6.047 1.00 1.42 H new ATOM 0 HG2 GLU A 75 -1.038 -8.507 7.459 1.00 1.31 H new ATOM 0 HG3 GLU A 75 -2.699 -8.541 8.016 1.00 1.31 H new ATOM 1187 N PHE A 76 0.444 -5.028 7.566 1.00 1.22 N ATOM 1188 CA PHE A 76 1.937 -4.941 7.595 1.00 1.27 C ATOM 1189 C PHE A 76 2.378 -4.770 9.038 1.00 1.24 C ATOM 1190 O PHE A 76 3.210 -5.495 9.550 1.00 1.50 O ATOM 1191 CB PHE A 76 2.402 -3.699 6.820 1.00 1.51 C ATOM 1192 CG PHE A 76 2.390 -3.918 5.318 1.00 1.08 C ATOM 1193 CD1 PHE A 76 1.415 -4.719 4.703 1.00 2.06 C ATOM 1194 CD2 PHE A 76 3.363 -3.285 4.536 1.00 2.03 C ATOM 1195 CE1 PHE A 76 1.422 -4.886 3.315 1.00 2.08 C ATOM 1196 CE2 PHE A 76 3.367 -3.452 3.149 1.00 2.40 C ATOM 1197 CZ PHE A 76 2.398 -4.253 2.537 1.00 1.71 C ATOM 0 H PHE A 76 -0.017 -4.300 7.020 1.00 1.22 H new ATOM 0 HA PHE A 76 2.360 -5.842 7.150 1.00 1.27 H new ATOM 0 HB2 PHE A 76 1.756 -2.857 7.067 1.00 1.51 H new ATOM 0 HB3 PHE A 76 3.410 -3.432 7.138 1.00 1.51 H new ATOM 0 HD1 PHE A 76 0.660 -5.206 5.302 1.00 2.06 H new ATOM 0 HD2 PHE A 76 4.113 -2.666 5.006 1.00 2.03 H new ATOM 0 HE1 PHE A 76 0.673 -5.504 2.842 1.00 2.08 H new ATOM 0 HE2 PHE A 76 4.119 -2.962 2.549 1.00 2.40 H new ATOM 0 HZ PHE A 76 2.403 -4.383 1.465 1.00 1.71 H new ATOM 1207 N LEU A 77 1.826 -3.783 9.677 1.00 1.15 N ATOM 1208 CA LEU A 77 2.190 -3.485 11.086 1.00 1.41 C ATOM 1209 C LEU A 77 1.232 -4.208 12.047 1.00 1.49 C ATOM 1210 O LEU A 77 1.133 -3.855 13.207 1.00 1.82 O ATOM 1211 CB LEU A 77 2.106 -1.968 11.301 1.00 1.56 C ATOM 1212 CG LEU A 77 2.812 -1.230 10.145 1.00 1.43 C ATOM 1213 CD1 LEU A 77 1.971 -0.035 9.701 1.00 1.92 C ATOM 1214 CD2 LEU A 77 4.186 -0.750 10.606 1.00 2.31 C ATOM 0 H LEU A 77 1.126 -3.159 9.276 1.00 1.15 H new ATOM 0 HA LEU A 77 3.203 -3.834 11.287 1.00 1.41 H new ATOM 0 HB2 LEU A 77 1.063 -1.658 11.358 1.00 1.56 H new ATOM 0 HB3 LEU A 77 2.570 -1.701 12.251 1.00 1.56 H new ATOM 0 HG LEU A 77 2.932 -1.913 9.304 1.00 1.43 H new ATOM 0 HD11 LEU A 77 2.475 0.482 8.884 1.00 1.92 H new ATOM 0 HD12 LEU A 77 0.995 -0.383 9.362 1.00 1.92 H new ATOM 0 HD13 LEU A 77 1.842 0.650 10.539 1.00 1.92 H new ATOM 0 HD21 LEU A 77 4.683 -0.229 9.788 1.00 2.31 H new ATOM 0 HD22 LEU A 77 4.070 -0.071 11.451 1.00 2.31 H new ATOM 0 HD23 LEU A 77 4.788 -1.607 10.909 1.00 2.31 H new ATOM 1226 N ALA A 78 0.525 -5.211 11.576 1.00 1.38 N ATOM 1227 CA ALA A 78 -0.425 -5.947 12.464 1.00 1.54 C ATOM 1228 C ALA A 78 0.283 -7.127 13.143 1.00 2.02 C ATOM 1229 O ALA A 78 -0.190 -7.645 14.137 1.00 2.65 O ATOM 1230 CB ALA A 78 -1.595 -6.473 11.633 1.00 1.52 C ATOM 0 H ALA A 78 0.567 -5.549 10.615 1.00 1.38 H new ATOM 0 HA ALA A 78 -0.790 -5.263 13.230 1.00 1.54 H new ATOM 0 HB1 ALA A 78 -2.288 -7.010 12.280 1.00 1.52 H new ATOM 0 HB2 ALA A 78 -2.112 -5.637 11.162 1.00 1.52 H new ATOM 0 HB3 ALA A 78 -1.220 -7.148 10.863 1.00 1.52 H new