USER MOD reduce.3.24.130724 H: found=0, std=0, add=331, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 329 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 32 CYS SG : rot 163:sc= -0.407 USER MOD Set 1.2: A 35 CYS SG : rot -65:sc= -1.89 USER MOD Set 1.3: A 51 HIS : no HE2:sc= -5.86! C(o=-8.2!,f=-11!) USER MOD Set 1.4: A 56 HIS : no HD1:sc=-0.00163 X(o=-8.2,f=-8.3) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ -138:sc= 0 (180deg=-1.16!) USER MOD Single : A 13 TYR OH : rot 0:sc= 0 USER MOD Single : A 31 TYR OH : rot 180:sc= -0.01 USER MOD Single : A 36 MET CE :methyl 163:sc= -0.0119 (180deg=-0.201) USER MOD Single : A 38 GLN : amide:sc= 0 X(o=0,f=-0.013) USER MOD Single : A 41 TYR OH : rot -96:sc= 0.673 USER MOD Single : A 42 SER OG : rot 17:sc= 0.722 USER MOD Single : A 44 ASN : amide:sc= -0.0419 K(o=-0.042,f=-1.4!) USER MOD Single : A 45 THR OG1 : rot 180:sc= -0.0143 USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD Single : A 47 ASN :FLIP amide:sc= -0.969 F(o=-3.1!,f=-0.97) USER MOD Single : A 49 SER OG : rot -44:sc= -0.0118 USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 ASN : amide:sc= 0.526 K(o=0.53,f=0) USER MOD Single : A 61 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 77 N LYS A 9 -2.935 -3.041 1.997 1.00 0.00 N ATOM 78 CA LYS A 9 -2.639 -2.175 0.862 1.00 0.00 C ATOM 79 C LYS A 9 -2.035 -0.854 1.328 1.00 0.00 C ATOM 80 O LYS A 9 -1.156 -0.296 0.672 1.00 0.00 O ATOM 81 CB LYS A 9 -3.910 -1.910 0.052 1.00 0.00 C ATOM 82 CG LYS A 9 -3.641 -1.509 -1.389 1.00 0.00 C ATOM 83 CD LYS A 9 -4.804 -1.873 -2.296 1.00 0.00 C ATOM 84 CE LYS A 9 -4.502 -1.542 -3.749 1.00 0.00 C ATOM 85 NZ LYS A 9 -5.322 -2.360 -4.686 1.00 0.00 N ATOM 0 HA LYS A 9 -1.911 -2.683 0.229 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -4.530 -2.806 0.061 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -4.483 -1.121 0.539 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -3.460 -0.435 -1.441 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -2.735 -2.002 -1.742 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -5.021 -2.937 -2.202 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -5.697 -1.336 -1.977 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -4.693 -0.484 -3.928 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -3.444 -1.713 -3.948 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -5.087 -2.105 -5.666 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -5.121 -3.369 -4.533 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -6.331 -2.178 -4.513 1.00 0.00 H new ATOM 99 N VAL A 10 -2.512 -0.359 2.465 1.00 0.00 N ATOM 100 CA VAL A 10 -2.018 0.895 3.021 1.00 0.00 C ATOM 101 C VAL A 10 -0.499 0.982 2.913 1.00 0.00 C ATOM 102 O VAL A 10 0.059 2.066 2.742 1.00 0.00 O ATOM 103 CB VAL A 10 -2.427 1.055 4.497 1.00 0.00 C ATOM 104 CG1 VAL A 10 -1.751 -0.002 5.357 1.00 0.00 C ATOM 105 CG2 VAL A 10 -2.091 2.453 4.993 1.00 0.00 C ATOM 0 H VAL A 10 -3.241 -0.808 3.020 1.00 0.00 H new ATOM 0 HA VAL A 10 -2.468 1.699 2.439 1.00 0.00 H new ATOM 0 HB VAL A 10 -3.505 0.916 4.575 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -2.052 0.127 6.396 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -2.047 -0.994 5.014 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -0.669 0.102 5.277 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -2.387 2.549 6.038 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -1.018 2.623 4.902 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -2.627 3.190 4.395 1.00 0.00 H new ATOM 115 N TRP A 11 0.162 -0.165 3.015 1.00 0.00 N ATOM 116 CA TRP A 11 1.617 -0.218 2.929 1.00 0.00 C ATOM 117 C TRP A 11 2.120 0.560 1.718 1.00 0.00 C ATOM 118 O TRP A 11 3.041 1.370 1.826 1.00 0.00 O ATOM 119 CB TRP A 11 2.091 -1.670 2.849 1.00 0.00 C ATOM 120 CG TRP A 11 1.949 -2.413 4.143 1.00 0.00 C ATOM 121 CD1 TRP A 11 1.102 -3.452 4.404 1.00 0.00 C ATOM 122 CD2 TRP A 11 2.675 -2.172 5.354 1.00 0.00 C ATOM 123 NE1 TRP A 11 1.257 -3.871 5.703 1.00 0.00 N ATOM 124 CE2 TRP A 11 2.217 -3.103 6.307 1.00 0.00 C ATOM 125 CE3 TRP A 11 3.669 -1.262 5.725 1.00 0.00 C ATOM 126 CZ2 TRP A 11 2.719 -3.147 7.605 1.00 0.00 C ATOM 127 CZ3 TRP A 11 4.166 -1.307 7.013 1.00 0.00 C ATOM 128 CH2 TRP A 11 3.691 -2.244 7.941 1.00 0.00 C ATOM 0 H TRP A 11 -0.286 -1.070 3.157 1.00 0.00 H new ATOM 0 HA TRP A 11 2.026 0.242 3.829 1.00 0.00 H new ATOM 0 HB2 TRP A 11 1.523 -2.188 2.076 1.00 0.00 H new ATOM 0 HB3 TRP A 11 3.137 -1.687 2.541 1.00 0.00 H new ATOM 0 HD1 TRP A 11 0.411 -3.881 3.693 1.00 0.00 H new ATOM 0 HE1 TRP A 11 0.741 -4.631 6.146 1.00 0.00 H new ATOM 0 HE3 TRP A 11 4.042 -0.537 5.017 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 2.354 -3.868 8.321 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 4.934 -0.608 7.310 1.00 0.00 H new ATOM 0 HH2 TRP A 11 4.100 -2.254 8.941 1.00 0.00 H new ATOM 139 N LYS A 12 1.509 0.311 0.564 1.00 0.00 N ATOM 140 CA LYS A 12 1.893 0.989 -0.668 1.00 0.00 C ATOM 141 C LYS A 12 2.308 2.430 -0.389 1.00 0.00 C ATOM 142 O LYS A 12 3.352 2.887 -0.854 1.00 0.00 O ATOM 143 CB LYS A 12 0.736 0.965 -1.669 1.00 0.00 C ATOM 144 CG LYS A 12 1.185 1.038 -3.119 1.00 0.00 C ATOM 145 CD LYS A 12 1.577 2.453 -3.511 1.00 0.00 C ATOM 146 CE LYS A 12 2.276 2.483 -4.861 1.00 0.00 C ATOM 147 NZ LYS A 12 3.702 2.066 -4.758 1.00 0.00 N ATOM 0 H LYS A 12 0.745 -0.356 0.457 1.00 0.00 H new ATOM 0 HA LYS A 12 2.745 0.460 -1.094 1.00 0.00 H new ATOM 0 HB2 LYS A 12 0.158 0.053 -1.522 1.00 0.00 H new ATOM 0 HB3 LYS A 12 0.069 1.802 -1.461 1.00 0.00 H new ATOM 0 HG2 LYS A 12 2.032 0.369 -3.273 1.00 0.00 H new ATOM 0 HG3 LYS A 12 0.381 0.689 -3.768 1.00 0.00 H new ATOM 0 HD2 LYS A 12 0.687 3.082 -3.547 1.00 0.00 H new ATOM 0 HD3 LYS A 12 2.234 2.874 -2.750 1.00 0.00 H new ATOM 0 HE2 LYS A 12 1.754 1.824 -5.555 1.00 0.00 H new ATOM 0 HE3 LYS A 12 2.221 3.490 -5.276 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 4.290 2.690 -5.347 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 4.012 2.132 -3.768 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 3.801 1.085 -5.087 1.00 0.00 H new ATOM 161 N TYR A 13 1.484 3.141 0.374 1.00 0.00 N ATOM 162 CA TYR A 13 1.766 4.531 0.714 1.00 0.00 C ATOM 163 C TYR A 13 3.001 4.635 1.603 1.00 0.00 C ATOM 164 O TYR A 13 3.988 5.278 1.242 1.00 0.00 O ATOM 165 CB TYR A 13 0.562 5.158 1.420 1.00 0.00 C ATOM 166 CG TYR A 13 -0.673 5.242 0.551 1.00 0.00 C ATOM 167 CD1 TYR A 13 -1.574 4.186 0.487 1.00 0.00 C ATOM 168 CD2 TYR A 13 -0.939 6.378 -0.204 1.00 0.00 C ATOM 169 CE1 TYR A 13 -2.703 4.258 -0.306 1.00 0.00 C ATOM 170 CE2 TYR A 13 -2.067 6.459 -0.998 1.00 0.00 C ATOM 171 CZ TYR A 13 -2.945 5.397 -1.046 1.00 0.00 C ATOM 172 OH TYR A 13 -4.069 5.473 -1.836 1.00 0.00 O ATOM 0 H TYR A 13 0.616 2.778 0.768 1.00 0.00 H new ATOM 0 HA TYR A 13 1.961 5.073 -0.211 1.00 0.00 H new ATOM 0 HB2 TYR A 13 0.330 4.575 2.311 1.00 0.00 H new ATOM 0 HB3 TYR A 13 0.829 6.160 1.755 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -1.389 3.294 1.067 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -0.253 7.211 -0.170 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -3.392 3.427 -0.346 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -2.260 7.349 -1.578 1.00 0.00 H new ATOM 0 HH TYR A 13 -4.581 4.641 -1.757 1.00 0.00 H new ATOM 182 N PHE A 14 2.941 3.996 2.767 1.00 0.00 N ATOM 183 CA PHE A 14 4.054 4.016 3.708 1.00 0.00 C ATOM 184 C PHE A 14 5.057 2.911 3.389 1.00 0.00 C ATOM 185 O PHE A 14 4.832 1.743 3.705 1.00 0.00 O ATOM 186 CB PHE A 14 3.541 3.855 5.141 1.00 0.00 C ATOM 187 CG PHE A 14 2.376 4.747 5.464 1.00 0.00 C ATOM 188 CD1 PHE A 14 1.093 4.403 5.068 1.00 0.00 C ATOM 189 CD2 PHE A 14 2.563 5.929 6.162 1.00 0.00 C ATOM 190 CE1 PHE A 14 0.018 5.221 5.364 1.00 0.00 C ATOM 191 CE2 PHE A 14 1.493 6.750 6.461 1.00 0.00 C ATOM 192 CZ PHE A 14 0.219 6.397 6.060 1.00 0.00 C ATOM 0 H PHE A 14 2.133 3.458 3.081 1.00 0.00 H new ATOM 0 HA PHE A 14 4.558 4.978 3.615 1.00 0.00 H new ATOM 0 HB2 PHE A 14 3.249 2.817 5.299 1.00 0.00 H new ATOM 0 HB3 PHE A 14 4.354 4.067 5.836 1.00 0.00 H new ATOM 0 HD1 PHE A 14 0.931 3.485 4.522 1.00 0.00 H new ATOM 0 HD2 PHE A 14 3.557 6.212 6.476 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -0.977 4.941 5.051 1.00 0.00 H new ATOM 0 HE2 PHE A 14 1.652 7.667 7.008 1.00 0.00 H new ATOM 0 HZ PHE A 14 -0.618 7.039 6.290 1.00 0.00 H new ATOM 202 N GLY A 15 6.164 3.289 2.758 1.00 0.00 N ATOM 203 CA GLY A 15 7.185 2.320 2.405 1.00 0.00 C ATOM 204 C GLY A 15 7.927 1.791 3.616 1.00 0.00 C ATOM 205 O GLY A 15 7.755 2.295 4.727 1.00 0.00 O ATOM 0 H GLY A 15 6.372 4.249 2.485 1.00 0.00 H new ATOM 0 HA2 GLY A 15 6.723 1.488 1.874 1.00 0.00 H new ATOM 0 HA3 GLY A 15 7.897 2.780 1.719 1.00 0.00 H new ATOM 435 N ILE A 30 7.411 2.377 11.070 1.00 0.00 N ATOM 436 CA ILE A 30 7.086 2.728 9.694 1.00 0.00 C ATOM 437 C ILE A 30 7.365 4.203 9.422 1.00 0.00 C ATOM 438 O ILE A 30 7.399 5.019 10.344 1.00 0.00 O ATOM 439 CB ILE A 30 5.610 2.429 9.370 1.00 0.00 C ATOM 440 CG1 ILE A 30 5.295 0.956 9.639 1.00 0.00 C ATOM 441 CG2 ILE A 30 5.302 2.786 7.924 1.00 0.00 C ATOM 442 CD1 ILE A 30 3.826 0.619 9.513 1.00 0.00 C ATOM 0 HA ILE A 30 7.722 2.116 9.054 1.00 0.00 H new ATOM 0 HB ILE A 30 4.980 3.040 10.017 1.00 0.00 H new ATOM 0 HG12 ILE A 30 5.862 0.339 8.942 1.00 0.00 H new ATOM 0 HG13 ILE A 30 5.634 0.698 10.642 1.00 0.00 H new ATOM 0 HG21 ILE A 30 4.255 2.569 7.711 1.00 0.00 H new ATOM 0 HG22 ILE A 30 5.493 3.847 7.763 1.00 0.00 H new ATOM 0 HG23 ILE A 30 5.937 2.198 7.261 1.00 0.00 H new ATOM 0 HD11 ILE A 30 3.677 -0.441 9.717 1.00 0.00 H new ATOM 0 HD12 ILE A 30 3.254 1.210 10.229 1.00 0.00 H new ATOM 0 HD13 ILE A 30 3.486 0.845 8.502 1.00 0.00 H new ATOM 454 N TYR A 31 7.561 4.538 8.152 1.00 0.00 N ATOM 455 CA TYR A 31 7.837 5.914 7.758 1.00 0.00 C ATOM 456 C TYR A 31 7.068 6.284 6.494 1.00 0.00 C ATOM 457 O TYR A 31 6.976 5.493 5.555 1.00 0.00 O ATOM 458 CB TYR A 31 9.338 6.111 7.532 1.00 0.00 C ATOM 459 CG TYR A 31 9.775 5.846 6.109 1.00 0.00 C ATOM 460 CD1 TYR A 31 9.799 4.555 5.597 1.00 0.00 C ATOM 461 CD2 TYR A 31 10.163 6.889 5.276 1.00 0.00 C ATOM 462 CE1 TYR A 31 10.199 4.309 4.298 1.00 0.00 C ATOM 463 CE2 TYR A 31 10.563 6.652 3.975 1.00 0.00 C ATOM 464 CZ TYR A 31 10.579 5.361 3.491 1.00 0.00 C ATOM 465 OH TYR A 31 10.977 5.120 2.195 1.00 0.00 O ATOM 0 H TYR A 31 7.534 3.875 7.377 1.00 0.00 H new ATOM 0 HA TYR A 31 7.509 6.569 8.565 1.00 0.00 H new ATOM 0 HB2 TYR A 31 9.607 7.132 7.802 1.00 0.00 H new ATOM 0 HB3 TYR A 31 9.888 5.449 8.201 1.00 0.00 H new ATOM 0 HD1 TYR A 31 9.500 3.729 6.225 1.00 0.00 H new ATOM 0 HD2 TYR A 31 10.152 7.901 5.652 1.00 0.00 H new ATOM 0 HE1 TYR A 31 10.214 3.299 3.916 1.00 0.00 H new ATOM 0 HE2 TYR A 31 10.862 7.473 3.341 1.00 0.00 H new ATOM 0 HH TYR A 31 11.211 5.967 1.762 1.00 0.00 H new ATOM 475 N CYS A 32 6.518 7.494 6.477 1.00 0.00 N ATOM 476 CA CYS A 32 5.756 7.972 5.329 1.00 0.00 C ATOM 477 C CYS A 32 6.686 8.506 4.244 1.00 0.00 C ATOM 478 O CYS A 32 7.013 9.693 4.221 1.00 0.00 O ATOM 479 CB CYS A 32 4.777 9.065 5.760 1.00 0.00 C ATOM 480 SG CYS A 32 3.548 9.505 4.490 1.00 0.00 S ATOM 0 H CYS A 32 6.586 8.161 7.245 1.00 0.00 H new ATOM 0 HA CYS A 32 5.195 7.131 4.921 1.00 0.00 H new ATOM 0 HB2 CYS A 32 4.254 8.736 6.658 1.00 0.00 H new ATOM 0 HB3 CYS A 32 5.341 9.958 6.029 1.00 0.00 H new ATOM 0 HG CYS A 32 2.559 10.141 5.045 1.00 0.00 H new ATOM 485 N ARG A 33 7.108 7.621 3.346 1.00 0.00 N ATOM 486 CA ARG A 33 8.001 8.003 2.258 1.00 0.00 C ATOM 487 C ARG A 33 7.514 9.279 1.577 1.00 0.00 C ATOM 488 O ARG A 33 8.313 10.070 1.075 1.00 0.00 O ATOM 489 CB ARG A 33 8.103 6.872 1.233 1.00 0.00 C ATOM 490 CG ARG A 33 6.754 6.342 0.775 1.00 0.00 C ATOM 491 CD ARG A 33 6.247 7.091 -0.447 1.00 0.00 C ATOM 492 NE ARG A 33 5.246 6.323 -1.183 1.00 0.00 N ATOM 493 CZ ARG A 33 5.545 5.320 -2.002 1.00 0.00 C ATOM 494 NH1 ARG A 33 6.809 4.966 -2.188 1.00 0.00 N ATOM 495 NH2 ARG A 33 4.578 4.669 -2.636 1.00 0.00 N ATOM 0 H ARG A 33 6.846 6.635 3.350 1.00 0.00 H new ATOM 0 HA ARG A 33 8.988 8.191 2.681 1.00 0.00 H new ATOM 0 HB2 ARG A 33 8.658 7.229 0.365 1.00 0.00 H new ATOM 0 HB3 ARG A 33 8.678 6.053 1.664 1.00 0.00 H new ATOM 0 HG2 ARG A 33 6.839 5.280 0.543 1.00 0.00 H new ATOM 0 HG3 ARG A 33 6.031 6.435 1.586 1.00 0.00 H new ATOM 0 HD2 ARG A 33 5.817 8.043 -0.136 1.00 0.00 H new ATOM 0 HD3 ARG A 33 7.085 7.320 -1.106 1.00 0.00 H new ATOM 0 HE ARG A 33 4.264 6.570 -1.062 1.00 0.00 H new ATOM 0 HH11 ARG A 33 7.555 5.464 -1.702 1.00 0.00 H new ATOM 0 HH12 ARG A 33 7.036 4.196 -2.817 1.00 0.00 H new ATOM 0 HH21 ARG A 33 3.604 4.938 -2.495 1.00 0.00 H new ATOM 0 HH22 ARG A 33 4.808 3.899 -3.264 1.00 0.00 H new ATOM 509 N ILE A 34 6.199 9.471 1.565 1.00 0.00 N ATOM 510 CA ILE A 34 5.606 10.651 0.946 1.00 0.00 C ATOM 511 C ILE A 34 6.181 11.931 1.542 1.00 0.00 C ATOM 512 O ILE A 34 6.683 12.794 0.821 1.00 0.00 O ATOM 513 CB ILE A 34 4.075 10.663 1.111 1.00 0.00 C ATOM 514 CG1 ILE A 34 3.468 9.382 0.535 1.00 0.00 C ATOM 515 CG2 ILE A 34 3.480 11.888 0.434 1.00 0.00 C ATOM 516 CD1 ILE A 34 2.080 9.083 1.057 1.00 0.00 C ATOM 0 H ILE A 34 5.525 8.826 1.976 1.00 0.00 H new ATOM 0 HA ILE A 34 5.848 10.607 -0.116 1.00 0.00 H new ATOM 0 HB ILE A 34 3.839 10.708 2.174 1.00 0.00 H new ATOM 0 HG12 ILE A 34 3.429 9.465 -0.551 1.00 0.00 H new ATOM 0 HG13 ILE A 34 4.123 8.543 0.767 1.00 0.00 H new ATOM 0 HG21 ILE A 34 2.397 11.883 0.559 1.00 0.00 H new ATOM 0 HG22 ILE A 34 3.893 12.790 0.886 1.00 0.00 H new ATOM 0 HG23 ILE A 34 3.723 11.870 -0.628 1.00 0.00 H new ATOM 0 HD11 ILE A 34 1.712 8.161 0.606 1.00 0.00 H new ATOM 0 HD12 ILE A 34 2.116 8.968 2.140 1.00 0.00 H new ATOM 0 HD13 ILE A 34 1.410 9.904 0.801 1.00 0.00 H new ATOM 528 N CYS A 35 6.105 12.048 2.864 1.00 0.00 N ATOM 529 CA CYS A 35 6.618 13.222 3.559 1.00 0.00 C ATOM 530 C CYS A 35 7.877 12.879 4.350 1.00 0.00 C ATOM 531 O CYS A 35 8.199 13.536 5.340 1.00 0.00 O ATOM 532 CB CYS A 35 5.552 13.792 4.497 1.00 0.00 C ATOM 533 SG CYS A 35 5.012 12.636 5.797 1.00 0.00 S ATOM 0 H CYS A 35 5.693 11.343 3.475 1.00 0.00 H new ATOM 0 HA CYS A 35 6.873 13.973 2.811 1.00 0.00 H new ATOM 0 HB2 CYS A 35 5.942 14.695 4.967 1.00 0.00 H new ATOM 0 HB3 CYS A 35 4.685 14.089 3.907 1.00 0.00 H new ATOM 0 HG CYS A 35 4.416 11.618 5.252 1.00 0.00 H new ATOM 538 N MET A 36 8.585 11.846 3.906 1.00 0.00 N ATOM 539 CA MET A 36 9.810 11.417 4.571 1.00 0.00 C ATOM 540 C MET A 36 9.681 11.550 6.085 1.00 0.00 C ATOM 541 O MET A 36 10.625 11.953 6.764 1.00 0.00 O ATOM 542 CB MET A 36 11.001 12.238 4.074 1.00 0.00 C ATOM 543 CG MET A 36 11.217 12.148 2.572 1.00 0.00 C ATOM 544 SD MET A 36 12.949 12.332 2.107 1.00 0.00 S ATOM 545 CE MET A 36 13.610 10.752 2.630 1.00 0.00 C ATOM 0 H MET A 36 8.332 11.291 3.089 1.00 0.00 H new ATOM 0 HA MET A 36 9.977 10.367 4.329 1.00 0.00 H new ATOM 0 HB2 MET A 36 10.852 13.282 4.349 1.00 0.00 H new ATOM 0 HB3 MET A 36 11.903 11.899 4.583 1.00 0.00 H new ATOM 0 HG2 MET A 36 10.849 11.187 2.213 1.00 0.00 H new ATOM 0 HG3 MET A 36 10.628 12.920 2.077 1.00 0.00 H new ATOM 0 HE1 MET A 36 14.575 10.585 2.152 1.00 0.00 H new ATOM 0 HE2 MET A 36 13.736 10.751 3.713 1.00 0.00 H new ATOM 0 HE3 MET A 36 12.921 9.957 2.344 1.00 0.00 H new ATOM 555 N ALA A 37 8.507 11.211 6.607 1.00 0.00 N ATOM 556 CA ALA A 37 8.257 11.292 8.041 1.00 0.00 C ATOM 557 C ALA A 37 8.282 9.908 8.682 1.00 0.00 C ATOM 558 O ALA A 37 8.068 8.900 8.010 1.00 0.00 O ATOM 559 CB ALA A 37 6.923 11.974 8.306 1.00 0.00 C ATOM 0 H ALA A 37 7.714 10.878 6.059 1.00 0.00 H new ATOM 0 HA ALA A 37 9.053 11.886 8.490 1.00 0.00 H new ATOM 0 HB1 ALA A 37 6.749 12.028 9.381 1.00 0.00 H new ATOM 0 HB2 ALA A 37 6.941 12.982 7.890 1.00 0.00 H new ATOM 0 HB3 ALA A 37 6.122 11.402 7.837 1.00 0.00 H new ATOM 565 N GLN A 38 8.546 9.869 9.984 1.00 0.00 N ATOM 566 CA GLN A 38 8.600 8.608 10.714 1.00 0.00 C ATOM 567 C GLN A 38 7.323 8.389 11.518 1.00 0.00 C ATOM 568 O GLN A 38 7.071 9.085 12.502 1.00 0.00 O ATOM 569 CB GLN A 38 9.814 8.585 11.645 1.00 0.00 C ATOM 570 CG GLN A 38 11.073 8.041 10.990 1.00 0.00 C ATOM 571 CD GLN A 38 12.339 8.628 11.581 1.00 0.00 C ATOM 572 OE1 GLN A 38 12.479 8.732 12.800 1.00 0.00 O ATOM 573 NE2 GLN A 38 13.271 9.017 10.718 1.00 0.00 N ATOM 0 H GLN A 38 8.726 10.695 10.555 1.00 0.00 H new ATOM 0 HA GLN A 38 8.693 7.800 9.988 1.00 0.00 H new ATOM 0 HB2 GLN A 38 10.008 9.597 12.001 1.00 0.00 H new ATOM 0 HB3 GLN A 38 9.579 7.979 12.520 1.00 0.00 H new ATOM 0 HG2 GLN A 38 11.095 6.957 11.099 1.00 0.00 H new ATOM 0 HG3 GLN A 38 11.043 8.254 9.921 1.00 0.00 H new ATOM 0 HE21 GLN A 38 13.113 8.912 9.716 1.00 0.00 H new ATOM 0 HE22 GLN A 38 14.144 9.420 11.058 1.00 0.00 H new ATOM 582 N ILE A 39 6.521 7.418 11.094 1.00 0.00 N ATOM 583 CA ILE A 39 5.271 7.108 11.775 1.00 0.00 C ATOM 584 C ILE A 39 5.299 5.700 12.360 1.00 0.00 C ATOM 585 O ILE A 39 5.222 4.712 11.630 1.00 0.00 O ATOM 586 CB ILE A 39 4.065 7.234 10.825 1.00 0.00 C ATOM 587 CG1 ILE A 39 3.994 8.645 10.240 1.00 0.00 C ATOM 588 CG2 ILE A 39 2.776 6.892 11.558 1.00 0.00 C ATOM 589 CD1 ILE A 39 2.933 8.805 9.174 1.00 0.00 C ATOM 0 H ILE A 39 6.715 6.833 10.282 1.00 0.00 H new ATOM 0 HA ILE A 39 5.163 7.832 12.582 1.00 0.00 H new ATOM 0 HB ILE A 39 4.192 6.528 10.005 1.00 0.00 H new ATOM 0 HG12 ILE A 39 3.799 9.354 11.045 1.00 0.00 H new ATOM 0 HG13 ILE A 39 4.965 8.903 9.817 1.00 0.00 H new ATOM 0 HG21 ILE A 39 1.933 6.986 10.874 1.00 0.00 H new ATOM 0 HG22 ILE A 39 2.830 5.869 11.930 1.00 0.00 H new ATOM 0 HG23 ILE A 39 2.641 7.576 12.396 1.00 0.00 H new ATOM 0 HD11 ILE A 39 2.940 9.830 8.805 1.00 0.00 H new ATOM 0 HD12 ILE A 39 3.139 8.121 8.350 1.00 0.00 H new ATOM 0 HD13 ILE A 39 1.955 8.579 9.598 1.00 0.00 H new ATOM 601 N ALA A 40 5.407 5.616 13.682 1.00 0.00 N ATOM 602 CA ALA A 40 5.440 4.329 14.366 1.00 0.00 C ATOM 603 C ALA A 40 4.225 3.482 14.002 1.00 0.00 C ATOM 604 O ALA A 40 3.256 3.983 13.432 1.00 0.00 O ATOM 605 CB ALA A 40 5.511 4.534 15.872 1.00 0.00 C ATOM 0 H ALA A 40 5.473 6.424 14.301 1.00 0.00 H new ATOM 0 HA ALA A 40 6.333 3.795 14.040 1.00 0.00 H new ATOM 0 HB1 ALA A 40 5.535 3.565 16.370 1.00 0.00 H new ATOM 0 HB2 ALA A 40 6.413 5.093 16.121 1.00 0.00 H new ATOM 0 HB3 ALA A 40 4.636 5.092 16.205 1.00 0.00 H new ATOM 611 N TYR A 41 4.285 2.198 14.333 1.00 0.00 N ATOM 612 CA TYR A 41 3.191 1.280 14.038 1.00 0.00 C ATOM 613 C TYR A 41 2.618 0.685 15.321 1.00 0.00 C ATOM 614 O TYR A 41 3.354 0.179 16.167 1.00 0.00 O ATOM 615 CB TYR A 41 3.672 0.160 13.114 1.00 0.00 C ATOM 616 CG TYR A 41 2.569 -0.772 12.667 1.00 0.00 C ATOM 617 CD1 TYR A 41 1.460 -0.289 11.982 1.00 0.00 C ATOM 618 CD2 TYR A 41 2.634 -2.134 12.931 1.00 0.00 C ATOM 619 CE1 TYR A 41 0.449 -1.137 11.572 1.00 0.00 C ATOM 620 CE2 TYR A 41 1.628 -2.989 12.524 1.00 0.00 C ATOM 621 CZ TYR A 41 0.538 -2.486 11.845 1.00 0.00 C ATOM 622 OH TYR A 41 -0.467 -3.334 11.439 1.00 0.00 O ATOM 0 H TYR A 41 5.080 1.768 14.806 1.00 0.00 H new ATOM 0 HA TYR A 41 2.404 1.843 13.536 1.00 0.00 H new ATOM 0 HB2 TYR A 41 4.141 0.602 12.235 1.00 0.00 H new ATOM 0 HB3 TYR A 41 4.439 -0.419 13.628 1.00 0.00 H new ATOM 0 HD1 TYR A 41 1.387 0.767 11.767 1.00 0.00 H new ATOM 0 HD2 TYR A 41 3.485 -2.531 13.463 1.00 0.00 H new ATOM 0 HE1 TYR A 41 -0.406 -0.746 11.041 1.00 0.00 H new ATOM 0 HE2 TYR A 41 1.695 -4.046 12.736 1.00 0.00 H new ATOM 0 HH TYR A 41 -1.096 -3.473 12.178 1.00 0.00 H new ATOM 632 N SER A 42 1.297 0.751 15.457 1.00 0.00 N ATOM 633 CA SER A 42 0.623 0.222 16.637 1.00 0.00 C ATOM 634 C SER A 42 -0.830 -0.123 16.324 1.00 0.00 C ATOM 635 O SER A 42 -1.673 0.762 16.180 1.00 0.00 O ATOM 636 CB SER A 42 0.683 1.235 17.781 1.00 0.00 C ATOM 637 OG SER A 42 1.961 1.237 18.394 1.00 0.00 O ATOM 0 H SER A 42 0.673 1.165 14.765 1.00 0.00 H new ATOM 0 HA SER A 42 1.137 -0.690 16.941 1.00 0.00 H new ATOM 0 HB2 SER A 42 0.457 2.231 17.401 1.00 0.00 H new ATOM 0 HB3 SER A 42 -0.079 0.996 18.523 1.00 0.00 H new ATOM 0 HG SER A 42 2.609 0.801 17.802 1.00 0.00 H new ATOM 643 N GLY A 43 -1.115 -1.417 16.219 1.00 0.00 N ATOM 644 CA GLY A 43 -2.466 -1.857 15.923 1.00 0.00 C ATOM 645 C GLY A 43 -2.607 -2.390 14.511 1.00 0.00 C ATOM 646 O GLY A 43 -1.670 -2.970 13.964 1.00 0.00 O ATOM 0 H GLY A 43 -0.435 -2.168 16.334 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -2.755 -2.633 16.631 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -3.155 -1.024 16.064 1.00 0.00 H new ATOM 650 N ASN A 44 -3.781 -2.194 13.920 1.00 0.00 N ATOM 651 CA ASN A 44 -4.041 -2.661 12.564 1.00 0.00 C ATOM 652 C ASN A 44 -4.132 -1.488 11.592 1.00 0.00 C ATOM 653 O ASN A 44 -5.225 -1.056 11.222 1.00 0.00 O ATOM 654 CB ASN A 44 -5.337 -3.474 12.522 1.00 0.00 C ATOM 655 CG ASN A 44 -5.150 -4.886 13.042 1.00 0.00 C ATOM 656 OD1 ASN A 44 -4.072 -5.467 12.921 1.00 0.00 O ATOM 657 ND2 ASN A 44 -6.204 -5.445 13.626 1.00 0.00 N ATOM 0 H ASN A 44 -4.567 -1.715 14.359 1.00 0.00 H new ATOM 0 HA ASN A 44 -3.210 -3.298 12.260 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -6.099 -2.969 13.116 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -5.705 -3.513 11.497 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -6.139 -6.393 13.996 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -7.079 -4.926 13.704 1.00 0.00 H new ATOM 664 N THR A 45 -2.976 -0.975 11.182 1.00 0.00 N ATOM 665 CA THR A 45 -2.924 0.148 10.255 1.00 0.00 C ATOM 666 C THR A 45 -4.066 1.125 10.510 1.00 0.00 C ATOM 667 O THR A 45 -4.723 1.585 9.576 1.00 0.00 O ATOM 668 CB THR A 45 -2.989 -0.329 8.791 1.00 0.00 C ATOM 669 OG1 THR A 45 -4.285 -0.869 8.509 1.00 0.00 O ATOM 670 CG2 THR A 45 -1.925 -1.380 8.516 1.00 0.00 C ATOM 0 H THR A 45 -2.063 -1.320 11.478 1.00 0.00 H new ATOM 0 HA THR A 45 -1.973 0.653 10.423 1.00 0.00 H new ATOM 0 HB THR A 45 -2.805 0.529 8.144 1.00 0.00 H new ATOM 0 HG1 THR A 45 -4.319 -1.168 7.576 1.00 0.00 H new ATOM 0 HG21 THR A 45 -1.991 -1.701 7.476 1.00 0.00 H new ATOM 0 HG22 THR A 45 -0.938 -0.956 8.703 1.00 0.00 H new ATOM 0 HG23 THR A 45 -2.082 -2.237 9.171 1.00 0.00 H new ATOM 678 N SER A 46 -4.297 1.439 11.781 1.00 0.00 N ATOM 679 CA SER A 46 -5.362 2.360 12.160 1.00 0.00 C ATOM 680 C SER A 46 -4.887 3.807 12.067 1.00 0.00 C ATOM 681 O SER A 46 -5.569 4.661 11.501 1.00 0.00 O ATOM 682 CB SER A 46 -5.844 2.060 13.580 1.00 0.00 C ATOM 683 OG SER A 46 -7.001 2.815 13.897 1.00 0.00 O ATOM 0 H SER A 46 -3.761 1.069 12.566 1.00 0.00 H new ATOM 0 HA SER A 46 -6.191 2.222 11.466 1.00 0.00 H new ATOM 0 HB2 SER A 46 -6.063 0.996 13.676 1.00 0.00 H new ATOM 0 HB3 SER A 46 -5.051 2.288 14.292 1.00 0.00 H new ATOM 0 HG SER A 46 -7.290 2.604 14.809 1.00 0.00 H new ATOM 689 N ASN A 47 -3.712 4.075 12.628 1.00 0.00 N ATOM 690 CA ASN A 47 -3.145 5.418 12.609 1.00 0.00 C ATOM 691 C ASN A 47 -2.609 5.764 11.224 1.00 0.00 C ATOM 692 O ASN A 47 -2.655 6.919 10.798 1.00 0.00 O ATOM 693 CB ASN A 47 -2.026 5.536 13.646 1.00 0.00 C ATOM 694 CG ASN A 47 -0.726 4.920 13.165 1.00 0.00 C ATOM 695 OD1 ASN A 47 -0.051 5.604 12.248 1.00 0.00 O flip ATOM 696 ND2 ASN A 47 -0.333 3.843 13.613 1.00 0.00 N flip ATOM 0 H ASN A 47 -3.135 3.380 13.101 1.00 0.00 H new ATOM 0 HA ASN A 47 -3.938 6.123 12.858 1.00 0.00 H new ATOM 0 HB2 ASN A 47 -1.862 6.588 13.881 1.00 0.00 H new ATOM 0 HB3 ASN A 47 -2.337 5.047 14.569 1.00 0.00 H new ATOM 0 HD21 ASN A 47 -0.884 3.352 14.317 1.00 0.00 H new ATOM 0 HD22 ASN A 47 0.544 3.442 13.280 1.00 0.00 H new ATOM 703 N LEU A 48 -2.101 4.755 10.524 1.00 0.00 N ATOM 704 CA LEU A 48 -1.556 4.951 9.185 1.00 0.00 C ATOM 705 C LEU A 48 -2.547 5.697 8.297 1.00 0.00 C ATOM 706 O LEU A 48 -2.245 6.773 7.781 1.00 0.00 O ATOM 707 CB LEU A 48 -1.203 3.603 8.554 1.00 0.00 C ATOM 708 CG LEU A 48 0.218 3.096 8.804 1.00 0.00 C ATOM 709 CD1 LEU A 48 1.234 4.187 8.506 1.00 0.00 C ATOM 710 CD2 LEU A 48 0.364 2.605 10.237 1.00 0.00 C ATOM 0 H LEU A 48 -2.055 3.793 10.861 1.00 0.00 H new ATOM 0 HA LEU A 48 -0.651 5.552 9.273 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -1.904 2.856 8.925 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -1.357 3.677 7.477 1.00 0.00 H new ATOM 0 HG LEU A 48 0.408 2.258 8.133 1.00 0.00 H new ATOM 0 HD11 LEU A 48 2.239 3.808 8.690 1.00 0.00 H new ATOM 0 HD12 LEU A 48 1.146 4.491 7.463 1.00 0.00 H new ATOM 0 HD13 LEU A 48 1.046 5.045 9.151 1.00 0.00 H new ATOM 0 HD21 LEU A 48 1.381 2.248 10.397 1.00 0.00 H new ATOM 0 HD22 LEU A 48 0.154 3.424 10.925 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -0.339 1.791 10.416 1.00 0.00 H new ATOM 722 N SER A 49 -3.731 5.119 8.126 1.00 0.00 N ATOM 723 CA SER A 49 -4.767 5.728 7.299 1.00 0.00 C ATOM 724 C SER A 49 -5.114 7.125 7.805 1.00 0.00 C ATOM 725 O SER A 49 -5.254 8.064 7.022 1.00 0.00 O ATOM 726 CB SER A 49 -6.021 4.851 7.287 1.00 0.00 C ATOM 727 OG SER A 49 -6.654 4.850 8.554 1.00 0.00 O ATOM 0 H SER A 49 -3.997 4.230 8.549 1.00 0.00 H new ATOM 0 HA SER A 49 -4.383 5.814 6.283 1.00 0.00 H new ATOM 0 HB2 SER A 49 -6.716 5.215 6.530 1.00 0.00 H new ATOM 0 HB3 SER A 49 -5.753 3.831 7.010 1.00 0.00 H new ATOM 0 HG SER A 49 -5.978 4.757 9.257 1.00 0.00 H new ATOM 733 N TYR A 50 -5.251 7.253 9.120 1.00 0.00 N ATOM 734 CA TYR A 50 -5.585 8.534 9.732 1.00 0.00 C ATOM 735 C TYR A 50 -4.544 9.593 9.381 1.00 0.00 C ATOM 736 O TYR A 50 -4.883 10.742 9.095 1.00 0.00 O ATOM 737 CB TYR A 50 -5.685 8.386 11.252 1.00 0.00 C ATOM 738 CG TYR A 50 -6.304 9.584 11.937 1.00 0.00 C ATOM 739 CD1 TYR A 50 -5.657 10.813 11.948 1.00 0.00 C ATOM 740 CD2 TYR A 50 -7.535 9.485 12.574 1.00 0.00 C ATOM 741 CE1 TYR A 50 -6.218 11.910 12.573 1.00 0.00 C ATOM 742 CE2 TYR A 50 -8.104 10.577 13.201 1.00 0.00 C ATOM 743 CZ TYR A 50 -7.442 11.787 13.198 1.00 0.00 C ATOM 744 OH TYR A 50 -8.005 12.876 13.822 1.00 0.00 O ATOM 0 H TYR A 50 -5.136 6.486 9.782 1.00 0.00 H new ATOM 0 HA TYR A 50 -6.550 8.855 9.340 1.00 0.00 H new ATOM 0 HB2 TYR A 50 -6.275 7.500 11.484 1.00 0.00 H new ATOM 0 HB3 TYR A 50 -4.688 8.220 11.659 1.00 0.00 H new ATOM 0 HD1 TYR A 50 -4.699 10.913 11.460 1.00 0.00 H new ATOM 0 HD2 TYR A 50 -8.056 8.539 12.579 1.00 0.00 H new ATOM 0 HE1 TYR A 50 -5.701 12.858 12.572 1.00 0.00 H new ATOM 0 HE2 TYR A 50 -9.062 10.484 13.691 1.00 0.00 H new ATOM 0 HH TYR A 50 -8.867 12.620 14.211 1.00 0.00 H new ATOM 754 N HIS A 51 -3.275 9.197 9.404 1.00 0.00 N ATOM 755 CA HIS A 51 -2.184 10.111 9.087 1.00 0.00 C ATOM 756 C HIS A 51 -2.423 10.798 7.746 1.00 0.00 C ATOM 757 O HIS A 51 -2.073 11.965 7.563 1.00 0.00 O ATOM 758 CB HIS A 51 -0.853 9.359 9.058 1.00 0.00 C ATOM 759 CG HIS A 51 0.233 10.090 8.330 1.00 0.00 C ATOM 760 ND1 HIS A 51 0.994 11.082 8.913 1.00 0.00 N ATOM 761 CD2 HIS A 51 0.685 9.968 7.060 1.00 0.00 C ATOM 762 CE1 HIS A 51 1.866 11.539 8.032 1.00 0.00 C ATOM 763 NE2 HIS A 51 1.700 10.879 6.900 1.00 0.00 N ATOM 0 H HIS A 51 -2.977 8.250 9.639 1.00 0.00 H new ATOM 0 HA HIS A 51 -2.145 10.874 9.864 1.00 0.00 H new ATOM 0 HB2 HIS A 51 -0.529 9.170 10.082 1.00 0.00 H new ATOM 0 HB3 HIS A 51 -1.004 8.388 8.587 1.00 0.00 H new ATOM 0 HD1 HIS A 51 0.898 11.411 9.874 1.00 0.00 H new ATOM 0 HD2 HIS A 51 0.316 9.282 6.312 1.00 0.00 H new ATOM 0 HE1 HIS A 51 2.591 12.320 8.208 1.00 0.00 H new ATOM 771 N LEU A 52 -3.019 10.067 6.810 1.00 0.00 N ATOM 772 CA LEU A 52 -3.304 10.605 5.485 1.00 0.00 C ATOM 773 C LEU A 52 -4.501 11.549 5.526 1.00 0.00 C ATOM 774 O LEU A 52 -4.407 12.705 5.115 1.00 0.00 O ATOM 775 CB LEU A 52 -3.570 9.468 4.497 1.00 0.00 C ATOM 776 CG LEU A 52 -2.506 8.372 4.432 1.00 0.00 C ATOM 777 CD1 LEU A 52 -3.087 7.098 3.839 1.00 0.00 C ATOM 778 CD2 LEU A 52 -1.306 8.841 3.622 1.00 0.00 C ATOM 0 H LEU A 52 -3.314 9.100 6.945 1.00 0.00 H new ATOM 0 HA LEU A 52 -2.432 11.169 5.154 1.00 0.00 H new ATOM 0 HB2 LEU A 52 -4.523 9.006 4.754 1.00 0.00 H new ATOM 0 HB3 LEU A 52 -3.682 9.897 3.501 1.00 0.00 H new ATOM 0 HG LEU A 52 -2.172 8.156 5.447 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -2.315 6.329 3.801 1.00 0.00 H new ATOM 0 HD12 LEU A 52 -3.913 6.752 4.460 1.00 0.00 H new ATOM 0 HD13 LEU A 52 -3.450 7.298 2.831 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -0.559 8.048 3.586 1.00 0.00 H new ATOM 0 HD22 LEU A 52 -1.624 9.086 2.609 1.00 0.00 H new ATOM 0 HD23 LEU A 52 -0.874 9.726 4.090 1.00 0.00 H new ATOM 790 N GLU A 53 -5.626 11.048 6.028 1.00 0.00 N ATOM 791 CA GLU A 53 -6.841 11.848 6.124 1.00 0.00 C ATOM 792 C GLU A 53 -6.590 13.126 6.921 1.00 0.00 C ATOM 793 O GLU A 53 -7.393 14.059 6.889 1.00 0.00 O ATOM 794 CB GLU A 53 -7.961 11.037 6.780 1.00 0.00 C ATOM 795 CG GLU A 53 -9.344 11.632 6.573 1.00 0.00 C ATOM 796 CD GLU A 53 -9.594 12.847 7.444 1.00 0.00 C ATOM 797 OE1 GLU A 53 -9.245 12.801 8.642 1.00 0.00 O ATOM 798 OE2 GLU A 53 -10.137 13.846 6.927 1.00 0.00 O ATOM 0 H GLU A 53 -5.721 10.093 6.374 1.00 0.00 H new ATOM 0 HA GLU A 53 -7.145 12.124 5.114 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -7.947 10.023 6.379 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -7.764 10.960 7.849 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -9.462 11.910 5.526 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -10.097 10.874 6.789 1.00 0.00 H new ATOM 805 N LYS A 54 -5.471 13.160 7.635 1.00 0.00 N ATOM 806 CA LYS A 54 -5.111 14.321 8.440 1.00 0.00 C ATOM 807 C LYS A 54 -4.057 15.167 7.734 1.00 0.00 C ATOM 808 O LYS A 54 -4.106 16.396 7.772 1.00 0.00 O ATOM 809 CB LYS A 54 -4.591 13.878 9.810 1.00 0.00 C ATOM 810 CG LYS A 54 -3.712 14.912 10.491 1.00 0.00 C ATOM 811 CD LYS A 54 -4.514 16.127 10.925 1.00 0.00 C ATOM 812 CE LYS A 54 -5.120 15.931 12.306 1.00 0.00 C ATOM 813 NZ LYS A 54 -6.215 16.904 12.575 1.00 0.00 N ATOM 0 H LYS A 54 -4.796 12.396 7.673 1.00 0.00 H new ATOM 0 HA LYS A 54 -6.006 14.927 8.577 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -5.440 13.653 10.456 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -4.026 12.953 9.693 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -3.229 14.465 11.360 1.00 0.00 H new ATOM 0 HG3 LYS A 54 -2.920 15.222 9.810 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -3.870 17.006 10.931 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -5.307 16.318 10.202 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -5.507 14.916 12.392 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -4.343 16.041 13.062 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -6.602 16.737 13.526 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -5.840 17.873 12.518 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -6.969 16.782 11.869 1.00 0.00 H new ATOM 827 N ASN A 55 -3.104 14.501 7.089 1.00 0.00 N ATOM 828 CA ASN A 55 -2.038 15.192 6.374 1.00 0.00 C ATOM 829 C ASN A 55 -2.310 15.204 4.872 1.00 0.00 C ATOM 830 O ASN A 55 -2.541 16.259 4.280 1.00 0.00 O ATOM 831 CB ASN A 55 -0.691 14.524 6.654 1.00 0.00 C ATOM 832 CG ASN A 55 -0.172 14.831 8.046 1.00 0.00 C ATOM 833 OD1 ASN A 55 0.399 15.895 8.287 1.00 0.00 O ATOM 834 ND2 ASN A 55 -0.368 13.898 8.970 1.00 0.00 N ATOM 0 H ASN A 55 -3.049 13.483 7.047 1.00 0.00 H new ATOM 0 HA ASN A 55 -2.005 16.222 6.728 1.00 0.00 H new ATOM 0 HB2 ASN A 55 -0.792 13.445 6.537 1.00 0.00 H new ATOM 0 HB3 ASN A 55 0.038 14.858 5.915 1.00 0.00 H new ATOM 0 HD21 ASN A 55 -0.040 14.048 9.924 1.00 0.00 H new ATOM 0 HD22 ASN A 55 -0.846 13.031 8.726 1.00 0.00 H new ATOM 841 N HIS A 56 -2.281 14.023 4.262 1.00 0.00 N ATOM 842 CA HIS A 56 -2.525 13.897 2.829 1.00 0.00 C ATOM 843 C HIS A 56 -3.953 13.432 2.561 1.00 0.00 C ATOM 844 O HIS A 56 -4.272 12.246 2.650 1.00 0.00 O ATOM 845 CB HIS A 56 -1.531 12.917 2.206 1.00 0.00 C ATOM 846 CG HIS A 56 -0.118 13.129 2.655 1.00 0.00 C ATOM 847 ND1 HIS A 56 0.612 14.256 2.338 1.00 0.00 N ATOM 848 CD2 HIS A 56 0.699 12.352 3.404 1.00 0.00 C ATOM 849 CE1 HIS A 56 1.817 14.161 2.871 1.00 0.00 C ATOM 850 NE2 HIS A 56 1.896 13.016 3.523 1.00 0.00 N ATOM 0 H HIS A 56 -2.091 13.141 4.737 1.00 0.00 H new ATOM 0 HA HIS A 56 -2.390 14.878 2.374 1.00 0.00 H new ATOM 0 HB2 HIS A 56 -1.833 11.899 2.454 1.00 0.00 H new ATOM 0 HB3 HIS A 56 -1.576 13.008 1.121 1.00 0.00 H new ATOM 0 HD2 HIS A 56 0.455 11.389 3.829 1.00 0.00 H new ATOM 0 HE1 HIS A 56 2.604 14.896 2.787 1.00 0.00 H new ATOM 0 HE2 HIS A 56 2.713 12.679 4.032 1.00 0.00 H new ATOM 858 N PRO A 57 -4.833 14.386 2.224 1.00 0.00 N ATOM 859 CA PRO A 57 -6.241 14.098 1.936 1.00 0.00 C ATOM 860 C PRO A 57 -6.421 13.333 0.628 1.00 0.00 C ATOM 861 O PRO A 57 -7.165 12.356 0.568 1.00 0.00 O ATOM 862 CB PRO A 57 -6.874 15.488 1.833 1.00 0.00 C ATOM 863 CG PRO A 57 -5.752 16.387 1.446 1.00 0.00 C ATOM 864 CD PRO A 57 -4.522 15.820 2.098 1.00 0.00 C ATOM 0 HA PRO A 57 -6.692 13.465 2.700 1.00 0.00 H new ATOM 0 HB2 PRO A 57 -7.671 15.506 1.089 1.00 0.00 H new ATOM 0 HB3 PRO A 57 -7.317 15.793 2.781 1.00 0.00 H new ATOM 0 HG2 PRO A 57 -5.637 16.424 0.363 1.00 0.00 H new ATOM 0 HG3 PRO A 57 -5.936 17.407 1.782 1.00 0.00 H new ATOM 0 HD2 PRO A 57 -3.632 15.986 1.491 1.00 0.00 H new ATOM 0 HD3 PRO A 57 -4.335 16.278 3.069 1.00 0.00 H new ATOM 872 N GLU A 58 -5.733 13.786 -0.416 1.00 0.00 N ATOM 873 CA GLU A 58 -5.818 13.143 -1.722 1.00 0.00 C ATOM 874 C GLU A 58 -5.399 11.678 -1.636 1.00 0.00 C ATOM 875 O GLU A 58 -6.113 10.790 -2.100 1.00 0.00 O ATOM 876 CB GLU A 58 -4.937 13.878 -2.735 1.00 0.00 C ATOM 877 CG GLU A 58 -3.464 13.892 -2.363 1.00 0.00 C ATOM 878 CD GLU A 58 -2.665 14.888 -3.181 1.00 0.00 C ATOM 879 OE1 GLU A 58 -3.269 15.853 -3.694 1.00 0.00 O ATOM 880 OE2 GLU A 58 -1.437 14.703 -3.309 1.00 0.00 O ATOM 0 H GLU A 58 -5.112 14.594 -0.383 1.00 0.00 H new ATOM 0 HA GLU A 58 -6.855 13.187 -2.053 1.00 0.00 H new ATOM 0 HB2 GLU A 58 -5.052 13.408 -3.712 1.00 0.00 H new ATOM 0 HB3 GLU A 58 -5.288 14.905 -2.832 1.00 0.00 H new ATOM 0 HG2 GLU A 58 -3.363 14.132 -1.305 1.00 0.00 H new ATOM 0 HG3 GLU A 58 -3.048 12.895 -2.504 1.00 0.00 H new ATOM 887 N GLU A 59 -4.236 11.435 -1.040 1.00 0.00 N ATOM 888 CA GLU A 59 -3.722 10.079 -0.894 1.00 0.00 C ATOM 889 C GLU A 59 -4.724 9.193 -0.160 1.00 0.00 C ATOM 890 O GLU A 59 -4.952 8.045 -0.543 1.00 0.00 O ATOM 891 CB GLU A 59 -2.389 10.092 -0.142 1.00 0.00 C ATOM 892 CG GLU A 59 -1.254 10.728 -0.927 1.00 0.00 C ATOM 893 CD GLU A 59 -0.821 9.886 -2.112 1.00 0.00 C ATOM 894 OE1 GLU A 59 -1.484 9.962 -3.167 1.00 0.00 O ATOM 895 OE2 GLU A 59 0.181 9.152 -1.983 1.00 0.00 O ATOM 0 H GLU A 59 -3.632 12.159 -0.651 1.00 0.00 H new ATOM 0 HA GLU A 59 -3.564 9.669 -1.892 1.00 0.00 H new ATOM 0 HB2 GLU A 59 -2.516 10.630 0.797 1.00 0.00 H new ATOM 0 HB3 GLU A 59 -2.115 9.068 0.112 1.00 0.00 H new ATOM 0 HG2 GLU A 59 -1.567 11.711 -1.279 1.00 0.00 H new ATOM 0 HG3 GLU A 59 -0.402 10.883 -0.265 1.00 0.00 H new ATOM 902 N PHE A 60 -5.319 9.734 0.898 1.00 0.00 N ATOM 903 CA PHE A 60 -6.296 8.993 1.688 1.00 0.00 C ATOM 904 C PHE A 60 -7.501 8.603 0.836 1.00 0.00 C ATOM 905 O PHE A 60 -7.877 7.432 0.774 1.00 0.00 O ATOM 906 CB PHE A 60 -6.752 9.827 2.886 1.00 0.00 C ATOM 907 CG PHE A 60 -7.754 9.126 3.758 1.00 0.00 C ATOM 908 CD1 PHE A 60 -7.445 7.912 4.352 1.00 0.00 C ATOM 909 CD2 PHE A 60 -9.003 9.680 3.986 1.00 0.00 C ATOM 910 CE1 PHE A 60 -8.365 7.264 5.154 1.00 0.00 C ATOM 911 CE2 PHE A 60 -9.927 9.036 4.787 1.00 0.00 C ATOM 912 CZ PHE A 60 -9.607 7.827 5.373 1.00 0.00 C ATOM 0 H PHE A 60 -5.142 10.683 1.228 1.00 0.00 H new ATOM 0 HA PHE A 60 -5.819 8.082 2.049 1.00 0.00 H new ATOM 0 HB2 PHE A 60 -5.882 10.092 3.487 1.00 0.00 H new ATOM 0 HB3 PHE A 60 -7.186 10.760 2.525 1.00 0.00 H new ATOM 0 HD1 PHE A 60 -6.475 7.468 4.186 1.00 0.00 H new ATOM 0 HD2 PHE A 60 -9.258 10.626 3.532 1.00 0.00 H new ATOM 0 HE1 PHE A 60 -8.113 6.318 5.609 1.00 0.00 H new ATOM 0 HE2 PHE A 60 -10.898 9.478 4.955 1.00 0.00 H new ATOM 0 HZ PHE A 60 -10.326 7.323 6.001 1.00 0.00 H new ATOM 922 N CYS A 61 -8.101 9.592 0.184 1.00 0.00 N ATOM 923 CA CYS A 61 -9.264 9.354 -0.663 1.00 0.00 C ATOM 924 C CYS A 61 -8.991 8.231 -1.659 1.00 0.00 C ATOM 925 O CYS A 61 -9.871 7.423 -1.954 1.00 0.00 O ATOM 926 CB CYS A 61 -9.648 10.632 -1.410 1.00 0.00 C ATOM 927 SG CYS A 61 -11.374 10.683 -1.947 1.00 0.00 S ATOM 0 H CYS A 61 -7.802 10.566 0.225 1.00 0.00 H new ATOM 0 HA CYS A 61 -10.093 9.054 -0.022 1.00 0.00 H new ATOM 0 HB2 CYS A 61 -9.454 11.489 -0.765 1.00 0.00 H new ATOM 0 HB3 CYS A 61 -9.004 10.737 -2.283 1.00 0.00 H new ATOM 0 HG CYS A 61 -11.603 11.802 -2.567 1.00 0.00 H new ATOM 933 N GLU A 62 -7.767 8.189 -2.174 1.00 0.00 N ATOM 934 CA GLU A 62 -7.379 7.167 -3.139 1.00 0.00 C ATOM 935 C GLU A 62 -7.407 5.780 -2.503 1.00 0.00 C ATOM 936 O GLU A 62 -7.787 4.799 -3.143 1.00 0.00 O ATOM 937 CB GLU A 62 -5.983 7.458 -3.691 1.00 0.00 C ATOM 938 CG GLU A 62 -5.919 8.704 -4.560 1.00 0.00 C ATOM 939 CD GLU A 62 -4.548 8.921 -5.169 1.00 0.00 C ATOM 940 OE1 GLU A 62 -4.242 8.272 -6.191 1.00 0.00 O ATOM 941 OE2 GLU A 62 -3.780 9.741 -4.623 1.00 0.00 O ATOM 0 H GLU A 62 -7.027 8.851 -1.939 1.00 0.00 H new ATOM 0 HA GLU A 62 -8.097 7.187 -3.959 1.00 0.00 H new ATOM 0 HB2 GLU A 62 -5.288 7.570 -2.858 1.00 0.00 H new ATOM 0 HB3 GLU A 62 -5.646 6.601 -4.274 1.00 0.00 H new ATOM 0 HG2 GLU A 62 -6.658 8.625 -5.357 1.00 0.00 H new ATOM 0 HG3 GLU A 62 -6.188 9.574 -3.961 1.00 0.00 H new ATOM 948 N PHE A 63 -7.002 5.706 -1.240 1.00 0.00 N ATOM 949 CA PHE A 63 -6.979 4.440 -0.516 1.00 0.00 C ATOM 950 C PHE A 63 -8.383 4.042 -0.071 1.00 0.00 C ATOM 951 O PHE A 63 -8.755 2.870 -0.127 1.00 0.00 O ATOM 952 CB PHE A 63 -6.055 4.540 0.699 1.00 0.00 C ATOM 953 CG PHE A 63 -6.356 3.527 1.766 1.00 0.00 C ATOM 954 CD1 PHE A 63 -7.321 3.780 2.728 1.00 0.00 C ATOM 955 CD2 PHE A 63 -5.675 2.321 1.807 1.00 0.00 C ATOM 956 CE1 PHE A 63 -7.601 2.850 3.711 1.00 0.00 C ATOM 957 CE2 PHE A 63 -5.951 1.386 2.787 1.00 0.00 C ATOM 958 CZ PHE A 63 -6.914 1.652 3.741 1.00 0.00 C ATOM 0 H PHE A 63 -6.685 6.508 -0.696 1.00 0.00 H new ATOM 0 HA PHE A 63 -6.600 3.672 -1.190 1.00 0.00 H new ATOM 0 HB2 PHE A 63 -5.023 4.415 0.372 1.00 0.00 H new ATOM 0 HB3 PHE A 63 -6.136 5.540 1.125 1.00 0.00 H new ATOM 0 HD1 PHE A 63 -7.861 4.715 2.709 1.00 0.00 H new ATOM 0 HD2 PHE A 63 -4.920 2.109 1.065 1.00 0.00 H new ATOM 0 HE1 PHE A 63 -8.356 3.059 4.455 1.00 0.00 H new ATOM 0 HE2 PHE A 63 -5.415 0.449 2.807 1.00 0.00 H new ATOM 0 HZ PHE A 63 -7.129 0.924 4.509 1.00 0.00 H new ATOM 968 N VAL A 64 -9.158 5.027 0.373 1.00 0.00 N ATOM 969 CA VAL A 64 -10.521 4.781 0.828 1.00 0.00 C ATOM 970 C VAL A 64 -11.521 4.970 -0.307 1.00 0.00 C ATOM 971 O VAL A 64 -12.723 5.103 -0.075 1.00 0.00 O ATOM 972 CB VAL A 64 -10.901 5.715 1.992 1.00 0.00 C ATOM 973 CG1 VAL A 64 -11.066 7.144 1.499 1.00 0.00 C ATOM 974 CG2 VAL A 64 -12.170 5.227 2.673 1.00 0.00 C ATOM 0 H VAL A 64 -8.865 6.002 0.427 1.00 0.00 H new ATOM 0 HA VAL A 64 -10.558 3.748 1.174 1.00 0.00 H new ATOM 0 HB VAL A 64 -10.094 5.701 2.725 1.00 0.00 H new ATOM 0 HG11 VAL A 64 -11.334 7.789 2.336 1.00 0.00 H new ATOM 0 HG12 VAL A 64 -10.129 7.488 1.061 1.00 0.00 H new ATOM 0 HG13 VAL A 64 -11.853 7.180 0.746 1.00 0.00 H new ATOM 0 HG21 VAL A 64 -12.424 5.899 3.493 1.00 0.00 H new ATOM 0 HG22 VAL A 64 -12.987 5.210 1.951 1.00 0.00 H new ATOM 0 HG23 VAL A 64 -12.010 4.222 3.063 1.00 0.00 H new