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 160:sc= 0.61 USER MOD Set 1.2: A 35 CYS SG : rot -52:sc= -2.62! USER MOD Set 1.3: A 51 HIS : no HE2:sc= -4.13! C(o=-14!,f=-16!) USER MOD Set 1.4: A 55 ASN : amide:sc= -6.95! C(o=-14!,f=-16!) USER MOD Set 1.5: A 56 HIS :FLIP no HE2:sc= -1.06 F(o=-17!,f=-14) USER MOD Set 2.1: A 31 TYR OH : rot -15:sc= -1.14 USER MOD Set 2.2: A 36 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ -160:sc=-0.00318 (180deg=-0.458) USER MOD Single : A 13 TYR OH : rot 180:sc= -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 180:sc= 0 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 44 ASN : amide:sc= -0.0723 X(o=-0.072,f=-0.18) USER MOD Single : A 45 THR OG1 : rot 180:sc= 0 USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD Single : A 47 ASN : amide:sc= -0.714 K(o=-0.71,f=-2.7!) USER MOD Single : A 49 SER OG : rot -130:sc= 1.32 USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD Single : A 54 LYS NZ :NH3+ -157:sc= 0 (180deg=-0.000365) USER MOD Single : A 61 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 77 N LYS A 9 -3.265 -2.852 1.076 1.00 0.00 N ATOM 78 CA LYS A 9 -3.236 -1.611 0.312 1.00 0.00 C ATOM 79 C LYS A 9 -2.589 -0.490 1.119 1.00 0.00 C ATOM 80 O LYS A 9 -1.750 0.252 0.607 1.00 0.00 O ATOM 81 CB LYS A 9 -4.654 -1.206 -0.098 1.00 0.00 C ATOM 82 CG LYS A 9 -5.125 -1.861 -1.384 1.00 0.00 C ATOM 83 CD LYS A 9 -5.752 -3.220 -1.121 1.00 0.00 C ATOM 84 CE LYS A 9 -6.597 -3.682 -2.298 1.00 0.00 C ATOM 85 NZ LYS A 9 -6.779 -5.160 -2.305 1.00 0.00 N ATOM 0 HA LYS A 9 -2.640 -1.780 -0.585 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -5.344 -1.465 0.706 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -4.694 -0.123 -0.216 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -5.850 -1.214 -1.878 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -4.282 -1.974 -2.066 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -4.968 -3.952 -0.925 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -6.371 -3.169 -0.225 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -7.572 -3.196 -2.258 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -6.124 -3.370 -3.229 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -7.360 -5.434 -3.123 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -5.850 -5.624 -2.369 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -7.254 -5.455 -1.428 1.00 0.00 H new ATOM 99 N VAL A 10 -2.983 -0.373 2.383 1.00 0.00 N ATOM 100 CA VAL A 10 -2.439 0.655 3.261 1.00 0.00 C ATOM 101 C VAL A 10 -0.915 0.655 3.230 1.00 0.00 C ATOM 102 O VAL A 10 -0.277 1.656 3.559 1.00 0.00 O ATOM 103 CB VAL A 10 -2.912 0.460 4.714 1.00 0.00 C ATOM 104 CG1 VAL A 10 -2.328 -0.817 5.299 1.00 0.00 C ATOM 105 CG2 VAL A 10 -2.536 1.666 5.563 1.00 0.00 C ATOM 0 H VAL A 10 -3.677 -0.978 2.822 1.00 0.00 H new ATOM 0 HA VAL A 10 -2.807 1.613 2.892 1.00 0.00 H new ATOM 0 HB VAL A 10 -3.998 0.368 4.715 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -2.673 -0.938 6.326 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -2.652 -1.671 4.704 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -1.240 -0.758 5.287 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -2.878 1.511 6.586 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -1.453 1.792 5.557 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -3.007 2.560 5.154 1.00 0.00 H new ATOM 115 N TRP A 11 -0.337 -0.472 2.832 1.00 0.00 N ATOM 116 CA TRP A 11 1.114 -0.603 2.758 1.00 0.00 C ATOM 117 C TRP A 11 1.629 -0.173 1.389 1.00 0.00 C ATOM 118 O TRP A 11 2.631 -0.695 0.899 1.00 0.00 O ATOM 119 CB TRP A 11 1.532 -2.046 3.044 1.00 0.00 C ATOM 120 CG TRP A 11 1.215 -2.490 4.440 1.00 0.00 C ATOM 121 CD1 TRP A 11 0.401 -3.524 4.806 1.00 0.00 C ATOM 122 CD2 TRP A 11 1.705 -1.913 5.655 1.00 0.00 C ATOM 123 NE1 TRP A 11 0.355 -3.624 6.175 1.00 0.00 N ATOM 124 CE2 TRP A 11 1.147 -2.648 6.720 1.00 0.00 C ATOM 125 CE3 TRP A 11 2.562 -0.849 5.948 1.00 0.00 C ATOM 126 CZ2 TRP A 11 1.419 -2.350 8.052 1.00 0.00 C ATOM 127 CZ3 TRP A 11 2.830 -0.554 7.271 1.00 0.00 C ATOM 128 CH2 TRP A 11 2.262 -1.303 8.310 1.00 0.00 C ATOM 0 H TRP A 11 -0.851 -1.309 2.555 1.00 0.00 H new ATOM 0 HA TRP A 11 1.552 0.050 3.512 1.00 0.00 H new ATOM 0 HB2 TRP A 11 1.032 -2.708 2.337 1.00 0.00 H new ATOM 0 HB3 TRP A 11 2.604 -2.147 2.873 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -0.129 -4.168 4.120 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -0.182 -4.313 6.701 1.00 0.00 H new ATOM 0 HE3 TRP A 11 3.007 -0.267 5.154 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 0.980 -2.925 8.854 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 3.489 0.268 7.508 1.00 0.00 H new ATOM 0 HH2 TRP A 11 2.494 -1.049 9.334 1.00 0.00 H new ATOM 139 N LYS A 12 0.939 0.782 0.774 1.00 0.00 N ATOM 140 CA LYS A 12 1.327 1.284 -0.538 1.00 0.00 C ATOM 141 C LYS A 12 2.063 2.615 -0.416 1.00 0.00 C ATOM 142 O LYS A 12 3.040 2.862 -1.123 1.00 0.00 O ATOM 143 CB LYS A 12 0.094 1.450 -1.429 1.00 0.00 C ATOM 144 CG LYS A 12 0.367 2.223 -2.708 1.00 0.00 C ATOM 145 CD LYS A 12 0.868 1.310 -3.815 1.00 0.00 C ATOM 146 CE LYS A 12 -0.278 0.787 -4.667 1.00 0.00 C ATOM 147 NZ LYS A 12 -0.800 -0.511 -4.157 1.00 0.00 N ATOM 0 H LYS A 12 0.107 1.224 1.165 1.00 0.00 H new ATOM 0 HA LYS A 12 2.000 0.557 -0.992 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -0.294 0.464 -1.686 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -0.686 1.962 -0.865 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -0.545 2.724 -3.033 1.00 0.00 H new ATOM 0 HG3 LYS A 12 1.106 3.000 -2.514 1.00 0.00 H new ATOM 0 HD2 LYS A 12 1.573 1.853 -4.445 1.00 0.00 H new ATOM 0 HD3 LYS A 12 1.411 0.471 -3.379 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -1.083 1.521 -4.683 1.00 0.00 H new ATOM 0 HE3 LYS A 12 0.061 0.663 -5.696 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -1.321 -0.997 -4.914 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -0.006 -1.106 -3.846 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -1.438 -0.337 -3.354 1.00 0.00 H new ATOM 161 N TYR A 13 1.587 3.467 0.484 1.00 0.00 N ATOM 162 CA TYR A 13 2.199 4.773 0.698 1.00 0.00 C ATOM 163 C TYR A 13 3.454 4.653 1.557 1.00 0.00 C ATOM 164 O TYR A 13 4.488 5.249 1.253 1.00 0.00 O ATOM 165 CB TYR A 13 1.202 5.724 1.362 1.00 0.00 C ATOM 166 CG TYR A 13 -0.162 5.724 0.710 1.00 0.00 C ATOM 167 CD1 TYR A 13 -0.385 6.407 -0.479 1.00 0.00 C ATOM 168 CD2 TYR A 13 -1.228 5.042 1.283 1.00 0.00 C ATOM 169 CE1 TYR A 13 -1.629 6.411 -1.079 1.00 0.00 C ATOM 170 CE2 TYR A 13 -2.475 5.039 0.690 1.00 0.00 C ATOM 171 CZ TYR A 13 -2.671 5.725 -0.490 1.00 0.00 C ATOM 172 OH TYR A 13 -3.913 5.725 -1.083 1.00 0.00 O ATOM 0 H TYR A 13 0.779 3.277 1.077 1.00 0.00 H new ATOM 0 HA TYR A 13 2.484 5.176 -0.274 1.00 0.00 H new ATOM 0 HB2 TYR A 13 1.094 5.449 2.411 1.00 0.00 H new ATOM 0 HB3 TYR A 13 1.607 6.736 1.338 1.00 0.00 H new ATOM 0 HD1 TYR A 13 0.429 6.945 -0.943 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -1.079 4.505 2.208 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -1.785 6.948 -2.003 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -3.293 4.502 1.148 1.00 0.00 H new ATOM 0 HH TYR A 13 -4.534 5.195 -0.541 1.00 0.00 H new ATOM 182 N PHE A 14 3.356 3.878 2.631 1.00 0.00 N ATOM 183 CA PHE A 14 4.482 3.678 3.536 1.00 0.00 C ATOM 184 C PHE A 14 5.151 2.330 3.283 1.00 0.00 C ATOM 185 O PHE A 14 4.518 1.392 2.801 1.00 0.00 O ATOM 186 CB PHE A 14 4.017 3.764 4.991 1.00 0.00 C ATOM 187 CG PHE A 14 3.017 4.858 5.237 1.00 0.00 C ATOM 188 CD1 PHE A 14 1.687 4.692 4.885 1.00 0.00 C ATOM 189 CD2 PHE A 14 3.408 6.054 5.818 1.00 0.00 C ATOM 190 CE1 PHE A 14 0.765 5.696 5.111 1.00 0.00 C ATOM 191 CE2 PHE A 14 2.490 7.062 6.046 1.00 0.00 C ATOM 192 CZ PHE A 14 1.168 6.883 5.691 1.00 0.00 C ATOM 0 H PHE A 14 2.508 3.377 2.897 1.00 0.00 H new ATOM 0 HA PHE A 14 5.211 4.467 3.348 1.00 0.00 H new ATOM 0 HB2 PHE A 14 3.578 2.809 5.281 1.00 0.00 H new ATOM 0 HB3 PHE A 14 4.884 3.924 5.632 1.00 0.00 H new ATOM 0 HD1 PHE A 14 1.367 3.767 4.429 1.00 0.00 H new ATOM 0 HD2 PHE A 14 4.441 6.200 6.096 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -0.269 5.553 4.835 1.00 0.00 H new ATOM 0 HE2 PHE A 14 2.807 7.989 6.501 1.00 0.00 H new ATOM 0 HZ PHE A 14 0.450 7.670 5.867 1.00 0.00 H new ATOM 202 N GLY A 15 6.436 2.242 3.612 1.00 0.00 N ATOM 203 CA GLY A 15 7.170 1.006 3.413 1.00 0.00 C ATOM 204 C GLY A 15 7.684 0.421 4.714 1.00 0.00 C ATOM 205 O GLY A 15 7.737 1.108 5.734 1.00 0.00 O ATOM 0 H GLY A 15 6.982 3.005 4.013 1.00 0.00 H new ATOM 0 HA2 GLY A 15 6.524 0.279 2.921 1.00 0.00 H new ATOM 0 HA3 GLY A 15 8.010 1.190 2.744 1.00 0.00 H new ATOM 435 N ILE A 30 8.019 1.831 10.433 1.00 0.00 N ATOM 436 CA ILE A 30 7.429 2.412 9.234 1.00 0.00 C ATOM 437 C ILE A 30 7.787 3.889 9.106 1.00 0.00 C ATOM 438 O ILE A 30 7.767 4.631 10.088 1.00 0.00 O ATOM 439 CB ILE A 30 5.896 2.266 9.234 1.00 0.00 C ATOM 440 CG1 ILE A 30 5.500 0.811 9.498 1.00 0.00 C ATOM 441 CG2 ILE A 30 5.318 2.744 7.910 1.00 0.00 C ATOM 442 CD1 ILE A 30 5.892 -0.134 8.384 1.00 0.00 C ATOM 0 HA ILE A 30 7.838 1.866 8.384 1.00 0.00 H new ATOM 0 HB ILE A 30 5.488 2.886 10.032 1.00 0.00 H new ATOM 0 HG12 ILE A 30 5.966 0.479 10.426 1.00 0.00 H new ATOM 0 HG13 ILE A 30 4.421 0.758 9.646 1.00 0.00 H new ATOM 0 HG21 ILE A 30 4.234 2.634 7.926 1.00 0.00 H new ATOM 0 HG22 ILE A 30 5.575 3.792 7.758 1.00 0.00 H new ATOM 0 HG23 ILE A 30 5.731 2.148 7.096 1.00 0.00 H new ATOM 0 HD11 ILE A 30 5.580 -1.147 8.639 1.00 0.00 H new ATOM 0 HD12 ILE A 30 5.405 0.173 7.458 1.00 0.00 H new ATOM 0 HD13 ILE A 30 6.974 -0.110 8.250 1.00 0.00 H new ATOM 454 N TYR A 31 8.112 4.309 7.888 1.00 0.00 N ATOM 455 CA TYR A 31 8.475 5.697 7.631 1.00 0.00 C ATOM 456 C TYR A 31 7.715 6.245 6.426 1.00 0.00 C ATOM 457 O TYR A 31 7.607 5.585 5.393 1.00 0.00 O ATOM 458 CB TYR A 31 9.982 5.817 7.394 1.00 0.00 C ATOM 459 CG TYR A 31 10.347 6.791 6.297 1.00 0.00 C ATOM 460 CD1 TYR A 31 10.128 6.477 4.961 1.00 0.00 C ATOM 461 CD2 TYR A 31 10.910 8.025 6.596 1.00 0.00 C ATOM 462 CE1 TYR A 31 10.461 7.364 3.955 1.00 0.00 C ATOM 463 CE2 TYR A 31 11.245 8.919 5.597 1.00 0.00 C ATOM 464 CZ TYR A 31 11.019 8.583 4.278 1.00 0.00 C ATOM 465 OH TYR A 31 11.351 9.470 3.279 1.00 0.00 O ATOM 0 H TYR A 31 8.131 3.708 7.064 1.00 0.00 H new ATOM 0 HA TYR A 31 8.203 6.285 8.508 1.00 0.00 H new ATOM 0 HB2 TYR A 31 10.463 6.130 8.321 1.00 0.00 H new ATOM 0 HB3 TYR A 31 10.381 4.834 7.143 1.00 0.00 H new ATOM 0 HD1 TYR A 31 9.690 5.524 4.705 1.00 0.00 H new ATOM 0 HD2 TYR A 31 11.089 8.290 7.627 1.00 0.00 H new ATOM 0 HE1 TYR A 31 10.285 7.104 2.922 1.00 0.00 H new ATOM 0 HE2 TYR A 31 11.681 9.875 5.847 1.00 0.00 H new ATOM 0 HH TYR A 31 11.357 9.004 2.417 1.00 0.00 H new ATOM 475 N CYS A 32 7.190 7.458 6.568 1.00 0.00 N ATOM 476 CA CYS A 32 6.440 8.097 5.494 1.00 0.00 C ATOM 477 C CYS A 32 7.381 8.648 4.426 1.00 0.00 C ATOM 478 O CYS A 32 8.182 9.544 4.693 1.00 0.00 O ATOM 479 CB CYS A 32 5.569 9.224 6.052 1.00 0.00 C ATOM 480 SG CYS A 32 4.261 9.786 4.916 1.00 0.00 S ATOM 0 H CYS A 32 7.271 8.018 7.417 1.00 0.00 H new ATOM 0 HA CYS A 32 5.799 7.344 5.035 1.00 0.00 H new ATOM 0 HB2 CYS A 32 5.108 8.887 6.981 1.00 0.00 H new ATOM 0 HB3 CYS A 32 6.207 10.072 6.302 1.00 0.00 H new ATOM 0 HG CYS A 32 3.342 10.412 5.589 1.00 0.00 H new ATOM 485 N ARG A 33 7.277 8.105 3.217 1.00 0.00 N ATOM 486 CA ARG A 33 8.119 8.541 2.110 1.00 0.00 C ATOM 487 C ARG A 33 7.562 9.810 1.470 1.00 0.00 C ATOM 488 O ARG A 33 8.317 10.675 1.024 1.00 0.00 O ATOM 489 CB ARG A 33 8.230 7.435 1.059 1.00 0.00 C ATOM 490 CG ARG A 33 8.099 6.034 1.634 1.00 0.00 C ATOM 491 CD ARG A 33 8.896 5.023 0.824 1.00 0.00 C ATOM 492 NE ARG A 33 8.124 4.486 -0.293 1.00 0.00 N ATOM 493 CZ ARG A 33 8.627 3.662 -1.205 1.00 0.00 C ATOM 494 NH1 ARG A 33 9.895 3.281 -1.132 1.00 0.00 N ATOM 495 NH2 ARG A 33 7.862 3.216 -2.193 1.00 0.00 N ATOM 0 H ARG A 33 6.618 7.363 2.980 1.00 0.00 H new ATOM 0 HA ARG A 33 9.111 8.759 2.506 1.00 0.00 H new ATOM 0 HB2 ARG A 33 7.457 7.583 0.305 1.00 0.00 H new ATOM 0 HB3 ARG A 33 9.191 7.522 0.552 1.00 0.00 H new ATOM 0 HG2 ARG A 33 8.447 6.029 2.667 1.00 0.00 H new ATOM 0 HG3 ARG A 33 7.049 5.743 1.650 1.00 0.00 H new ATOM 0 HD2 ARG A 33 9.802 5.496 0.444 1.00 0.00 H new ATOM 0 HD3 ARG A 33 9.211 4.206 1.473 1.00 0.00 H new ATOM 0 HE ARG A 33 7.145 4.759 -0.377 1.00 0.00 H new ATOM 0 HH11 ARG A 33 10.487 3.621 -0.374 1.00 0.00 H new ATOM 0 HH12 ARG A 33 10.279 2.648 -1.834 1.00 0.00 H new ATOM 0 HH21 ARG A 33 6.886 3.506 -2.253 1.00 0.00 H new ATOM 0 HH22 ARG A 33 8.250 2.583 -2.893 1.00 0.00 H new ATOM 509 N ILE A 34 6.238 9.914 1.430 1.00 0.00 N ATOM 510 CA ILE A 34 5.581 11.077 0.846 1.00 0.00 C ATOM 511 C ILE A 34 6.153 12.373 1.412 1.00 0.00 C ATOM 512 O ILE A 34 6.625 13.233 0.668 1.00 0.00 O ATOM 513 CB ILE A 34 4.062 11.048 1.093 1.00 0.00 C ATOM 514 CG1 ILE A 34 3.454 9.765 0.522 1.00 0.00 C ATOM 515 CG2 ILE A 34 3.401 12.273 0.478 1.00 0.00 C ATOM 516 CD1 ILE A 34 2.033 9.514 0.977 1.00 0.00 C ATOM 0 H ILE A 34 5.599 9.207 1.795 1.00 0.00 H new ATOM 0 HA ILE A 34 5.767 11.039 -0.227 1.00 0.00 H new ATOM 0 HB ILE A 34 3.884 11.065 2.168 1.00 0.00 H new ATOM 0 HG12 ILE A 34 3.474 9.816 -0.567 1.00 0.00 H new ATOM 0 HG13 ILE A 34 4.075 8.918 0.813 1.00 0.00 H new ATOM 0 HG21 ILE A 34 2.327 12.238 0.661 1.00 0.00 H new ATOM 0 HG22 ILE A 34 3.816 13.175 0.928 1.00 0.00 H new ATOM 0 HG23 ILE A 34 3.585 12.285 -0.596 1.00 0.00 H new ATOM 0 HD11 ILE A 34 1.667 8.588 0.533 1.00 0.00 H new ATOM 0 HD12 ILE A 34 2.008 9.430 2.063 1.00 0.00 H new ATOM 0 HD13 ILE A 34 1.399 10.343 0.663 1.00 0.00 H new ATOM 528 N CYS A 35 6.108 12.505 2.733 1.00 0.00 N ATOM 529 CA CYS A 35 6.622 13.695 3.401 1.00 0.00 C ATOM 530 C CYS A 35 7.830 13.353 4.268 1.00 0.00 C ATOM 531 O CYS A 35 8.078 13.998 5.286 1.00 0.00 O ATOM 532 CB CYS A 35 5.529 14.337 4.258 1.00 0.00 C ATOM 533 SG CYS A 35 5.113 13.394 5.760 1.00 0.00 S ATOM 0 H CYS A 35 5.721 11.802 3.363 1.00 0.00 H new ATOM 0 HA CYS A 35 6.936 14.404 2.635 1.00 0.00 H new ATOM 0 HB2 CYS A 35 5.850 15.338 4.547 1.00 0.00 H new ATOM 0 HB3 CYS A 35 4.629 14.453 3.654 1.00 0.00 H new ATOM 0 HG CYS A 35 4.846 12.163 5.439 1.00 0.00 H new ATOM 538 N MET A 36 8.577 12.333 3.858 1.00 0.00 N ATOM 539 CA MET A 36 9.759 11.906 4.597 1.00 0.00 C ATOM 540 C MET A 36 9.553 12.077 6.099 1.00 0.00 C ATOM 541 O MET A 36 10.397 12.646 6.790 1.00 0.00 O ATOM 542 CB MET A 36 10.985 12.703 4.145 1.00 0.00 C ATOM 543 CG MET A 36 11.275 12.579 2.658 1.00 0.00 C ATOM 544 SD MET A 36 12.986 12.975 2.249 1.00 0.00 S ATOM 545 CE MET A 36 13.706 11.336 2.185 1.00 0.00 C ATOM 0 H MET A 36 8.385 11.787 3.018 1.00 0.00 H new ATOM 0 HA MET A 36 9.924 10.849 4.389 1.00 0.00 H new ATOM 0 HB2 MET A 36 10.836 13.754 4.392 1.00 0.00 H new ATOM 0 HB3 MET A 36 11.856 12.364 4.706 1.00 0.00 H new ATOM 0 HG2 MET A 36 11.053 11.563 2.332 1.00 0.00 H new ATOM 0 HG3 MET A 36 10.610 13.243 2.105 1.00 0.00 H new ATOM 0 HE1 MET A 36 14.766 11.413 1.942 1.00 0.00 H new ATOM 0 HE2 MET A 36 13.591 10.850 3.154 1.00 0.00 H new ATOM 0 HE3 MET A 36 13.200 10.746 1.420 1.00 0.00 H new ATOM 555 N ALA A 37 8.424 11.582 6.597 1.00 0.00 N ATOM 556 CA ALA A 37 8.109 11.679 8.016 1.00 0.00 C ATOM 557 C ALA A 37 8.257 10.327 8.705 1.00 0.00 C ATOM 558 O ALA A 37 8.591 9.329 8.067 1.00 0.00 O ATOM 559 CB ALA A 37 6.699 12.220 8.208 1.00 0.00 C ATOM 0 H ALA A 37 7.713 11.110 6.038 1.00 0.00 H new ATOM 0 HA ALA A 37 8.817 12.370 8.474 1.00 0.00 H new ATOM 0 HB1 ALA A 37 6.477 12.287 9.273 1.00 0.00 H new ATOM 0 HB2 ALA A 37 6.625 13.210 7.759 1.00 0.00 H new ATOM 0 HB3 ALA A 37 5.984 11.550 7.730 1.00 0.00 H new ATOM 565 N GLN A 38 8.007 10.302 10.010 1.00 0.00 N ATOM 566 CA GLN A 38 8.114 9.072 10.785 1.00 0.00 C ATOM 567 C GLN A 38 6.735 8.486 11.071 1.00 0.00 C ATOM 568 O GLN A 38 5.758 9.220 11.226 1.00 0.00 O ATOM 569 CB GLN A 38 8.852 9.334 12.099 1.00 0.00 C ATOM 570 CG GLN A 38 10.365 9.347 11.955 1.00 0.00 C ATOM 571 CD GLN A 38 11.060 9.973 13.148 1.00 0.00 C ATOM 572 OE1 GLN A 38 10.743 9.664 14.297 1.00 0.00 O ATOM 573 NE2 GLN A 38 12.013 10.858 12.881 1.00 0.00 N ATOM 0 H GLN A 38 7.729 11.120 10.553 1.00 0.00 H new ATOM 0 HA GLN A 38 8.680 8.350 10.196 1.00 0.00 H new ATOM 0 HB2 GLN A 38 8.526 10.292 12.505 1.00 0.00 H new ATOM 0 HB3 GLN A 38 8.571 8.569 12.823 1.00 0.00 H new ATOM 0 HG2 GLN A 38 10.723 8.325 11.826 1.00 0.00 H new ATOM 0 HG3 GLN A 38 10.635 9.896 11.053 1.00 0.00 H new ATOM 0 HE21 GLN A 38 12.243 11.084 11.913 1.00 0.00 H new ATOM 0 HE22 GLN A 38 12.515 11.312 13.644 1.00 0.00 H new ATOM 582 N ILE A 39 6.663 7.161 11.139 1.00 0.00 N ATOM 583 CA ILE A 39 5.403 6.478 11.407 1.00 0.00 C ATOM 584 C ILE A 39 5.576 5.406 12.477 1.00 0.00 C ATOM 585 O ILE A 39 6.453 4.549 12.375 1.00 0.00 O ATOM 586 CB ILE A 39 4.833 5.828 10.132 1.00 0.00 C ATOM 587 CG1 ILE A 39 4.625 6.884 9.044 1.00 0.00 C ATOM 588 CG2 ILE A 39 3.526 5.113 10.441 1.00 0.00 C ATOM 589 CD1 ILE A 39 3.461 7.811 9.317 1.00 0.00 C ATOM 0 H ILE A 39 7.462 6.539 11.012 1.00 0.00 H new ATOM 0 HA ILE A 39 4.703 7.234 11.763 1.00 0.00 H new ATOM 0 HB ILE A 39 5.549 5.092 9.766 1.00 0.00 H new ATOM 0 HG12 ILE A 39 5.535 7.476 8.945 1.00 0.00 H new ATOM 0 HG13 ILE A 39 4.464 6.384 8.089 1.00 0.00 H new ATOM 0 HG21 ILE A 39 3.136 4.659 9.530 1.00 0.00 H new ATOM 0 HG22 ILE A 39 3.703 4.337 11.186 1.00 0.00 H new ATOM 0 HG23 ILE A 39 2.802 5.830 10.828 1.00 0.00 H new ATOM 0 HD11 ILE A 39 3.373 8.533 8.505 1.00 0.00 H new ATOM 0 HD12 ILE A 39 2.542 7.230 9.387 1.00 0.00 H new ATOM 0 HD13 ILE A 39 3.629 8.339 10.256 1.00 0.00 H new ATOM 601 N ALA A 40 4.732 5.459 13.502 1.00 0.00 N ATOM 602 CA ALA A 40 4.789 4.491 14.590 1.00 0.00 C ATOM 603 C ALA A 40 3.760 3.383 14.392 1.00 0.00 C ATOM 604 O ALA A 40 2.595 3.531 14.763 1.00 0.00 O ATOM 605 CB ALA A 40 4.571 5.184 15.926 1.00 0.00 C ATOM 0 H ALA A 40 4.000 6.163 13.602 1.00 0.00 H new ATOM 0 HA ALA A 40 5.780 4.036 14.588 1.00 0.00 H new ATOM 0 HB1 ALA A 40 4.616 4.448 16.729 1.00 0.00 H new ATOM 0 HB2 ALA A 40 5.347 5.935 16.077 1.00 0.00 H new ATOM 0 HB3 ALA A 40 3.594 5.666 15.930 1.00 0.00 H new ATOM 611 N TYR A 41 4.197 2.274 13.806 1.00 0.00 N ATOM 612 CA TYR A 41 3.312 1.142 13.557 1.00 0.00 C ATOM 613 C TYR A 41 2.988 0.407 14.854 1.00 0.00 C ATOM 614 O TYR A 41 3.883 -0.078 15.546 1.00 0.00 O ATOM 615 CB TYR A 41 3.953 0.177 12.558 1.00 0.00 C ATOM 616 CG TYR A 41 3.045 -0.959 12.145 1.00 0.00 C ATOM 617 CD1 TYR A 41 1.812 -0.710 11.556 1.00 0.00 C ATOM 618 CD2 TYR A 41 3.420 -2.282 12.346 1.00 0.00 C ATOM 619 CE1 TYR A 41 0.978 -1.745 11.178 1.00 0.00 C ATOM 620 CE2 TYR A 41 2.594 -3.323 11.970 1.00 0.00 C ATOM 621 CZ TYR A 41 1.374 -3.050 11.387 1.00 0.00 C ATOM 622 OH TYR A 41 0.548 -4.085 11.012 1.00 0.00 O ATOM 0 H TYR A 41 5.158 2.135 13.495 1.00 0.00 H new ATOM 0 HA TYR A 41 2.383 1.526 13.137 1.00 0.00 H new ATOM 0 HB2 TYR A 41 4.252 0.733 11.670 1.00 0.00 H new ATOM 0 HB3 TYR A 41 4.861 -0.236 12.997 1.00 0.00 H new ATOM 0 HD1 TYR A 41 1.500 0.310 11.391 1.00 0.00 H new ATOM 0 HD2 TYR A 41 4.374 -2.500 12.804 1.00 0.00 H new ATOM 0 HE1 TYR A 41 0.022 -1.534 10.722 1.00 0.00 H new ATOM 0 HE2 TYR A 41 2.902 -4.346 12.132 1.00 0.00 H new ATOM 0 HH TYR A 41 0.976 -4.940 11.228 1.00 0.00 H new ATOM 632 N SER A 42 1.701 0.329 15.176 1.00 0.00 N ATOM 633 CA SER A 42 1.257 -0.343 16.392 1.00 0.00 C ATOM 634 C SER A 42 0.496 -1.623 16.058 1.00 0.00 C ATOM 635 O SER A 42 0.953 -2.726 16.356 1.00 0.00 O ATOM 636 CB SER A 42 0.371 0.588 17.221 1.00 0.00 C ATOM 637 OG SER A 42 1.153 1.465 18.013 1.00 0.00 O ATOM 0 H SER A 42 0.948 0.723 14.612 1.00 0.00 H new ATOM 0 HA SER A 42 2.140 -0.606 16.975 1.00 0.00 H new ATOM 0 HB2 SER A 42 -0.273 1.167 16.559 1.00 0.00 H new ATOM 0 HB3 SER A 42 -0.282 -0.003 17.864 1.00 0.00 H new ATOM 0 HG SER A 42 0.563 2.051 18.532 1.00 0.00 H new ATOM 643 N GLY A 43 -0.669 -1.467 15.436 1.00 0.00 N ATOM 644 CA GLY A 43 -1.475 -2.617 15.071 1.00 0.00 C ATOM 645 C GLY A 43 -2.636 -2.248 14.168 1.00 0.00 C ATOM 646 O GLY A 43 -2.971 -1.073 14.026 1.00 0.00 O ATOM 0 H GLY A 43 -1.069 -0.565 15.179 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -0.847 -3.352 14.568 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -1.858 -3.090 15.975 1.00 0.00 H new ATOM 650 N ASN A 44 -3.249 -3.255 13.555 1.00 0.00 N ATOM 651 CA ASN A 44 -4.377 -3.031 12.658 1.00 0.00 C ATOM 652 C ASN A 44 -4.158 -1.782 11.810 1.00 0.00 C ATOM 653 O ASN A 44 -5.094 -1.030 11.537 1.00 0.00 O ATOM 654 CB ASN A 44 -5.673 -2.895 13.460 1.00 0.00 C ATOM 655 CG ASN A 44 -6.904 -3.184 12.623 1.00 0.00 C ATOM 656 OD1 ASN A 44 -7.491 -2.279 12.030 1.00 0.00 O ATOM 657 ND2 ASN A 44 -7.301 -4.450 12.572 1.00 0.00 N ATOM 0 H ASN A 44 -2.984 -4.234 13.663 1.00 0.00 H new ATOM 0 HA ASN A 44 -4.457 -3.891 11.993 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -5.645 -3.579 14.309 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -5.742 -1.886 13.866 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -8.123 -4.705 12.025 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -6.784 -5.168 13.080 1.00 0.00 H new ATOM 664 N THR A 45 -2.914 -1.567 11.394 1.00 0.00 N ATOM 665 CA THR A 45 -2.570 -0.409 10.577 1.00 0.00 C ATOM 666 C THR A 45 -3.411 0.803 10.960 1.00 0.00 C ATOM 667 O THR A 45 -3.856 1.559 10.097 1.00 0.00 O ATOM 668 CB THR A 45 -2.766 -0.702 9.078 1.00 0.00 C ATOM 669 OG1 THR A 45 -4.150 -0.941 8.802 1.00 0.00 O ATOM 670 CG2 THR A 45 -1.943 -1.908 8.650 1.00 0.00 C ATOM 0 H THR A 45 -2.127 -2.180 11.609 1.00 0.00 H new ATOM 0 HA THR A 45 -1.518 -0.192 10.763 1.00 0.00 H new ATOM 0 HB THR A 45 -2.428 0.167 8.514 1.00 0.00 H new ATOM 0 HG1 THR A 45 -4.266 -1.125 7.846 1.00 0.00 H new ATOM 0 HG21 THR A 45 -2.098 -2.096 7.587 1.00 0.00 H new ATOM 0 HG22 THR A 45 -0.887 -1.711 8.834 1.00 0.00 H new ATOM 0 HG23 THR A 45 -2.254 -2.782 9.222 1.00 0.00 H new ATOM 678 N SER A 46 -3.624 0.983 12.260 1.00 0.00 N ATOM 679 CA SER A 46 -4.414 2.103 12.757 1.00 0.00 C ATOM 680 C SER A 46 -3.678 3.423 12.548 1.00 0.00 C ATOM 681 O SER A 46 -4.273 4.422 12.147 1.00 0.00 O ATOM 682 CB SER A 46 -4.731 1.912 14.242 1.00 0.00 C ATOM 683 OG SER A 46 -5.879 2.652 14.618 1.00 0.00 O ATOM 0 H SER A 46 -3.260 0.368 12.988 1.00 0.00 H new ATOM 0 HA SER A 46 -5.347 2.135 12.195 1.00 0.00 H new ATOM 0 HB2 SER A 46 -4.892 0.854 14.449 1.00 0.00 H new ATOM 0 HB3 SER A 46 -3.878 2.228 14.843 1.00 0.00 H new ATOM 0 HG SER A 46 -6.061 2.512 15.571 1.00 0.00 H new ATOM 689 N ASN A 47 -2.377 3.418 12.824 1.00 0.00 N ATOM 690 CA ASN A 47 -1.558 4.614 12.667 1.00 0.00 C ATOM 691 C ASN A 47 -1.386 4.966 11.192 1.00 0.00 C ATOM 692 O ASN A 47 -1.607 6.108 10.786 1.00 0.00 O ATOM 693 CB ASN A 47 -0.188 4.408 13.317 1.00 0.00 C ATOM 694 CG ASN A 47 0.608 5.695 13.407 1.00 0.00 C ATOM 695 OD1 ASN A 47 1.684 5.815 12.821 1.00 0.00 O ATOM 696 ND2 ASN A 47 0.081 6.667 14.143 1.00 0.00 N ATOM 0 H ASN A 47 -1.868 2.599 13.157 1.00 0.00 H new ATOM 0 HA ASN A 47 -2.067 5.441 13.162 1.00 0.00 H new ATOM 0 HB2 ASN A 47 -0.322 3.996 14.317 1.00 0.00 H new ATOM 0 HB3 ASN A 47 0.377 3.674 12.743 1.00 0.00 H new ATOM 0 HD21 ASN A 47 0.571 7.556 14.240 1.00 0.00 H new ATOM 0 HD22 ASN A 47 -0.814 6.524 14.611 1.00 0.00 H new ATOM 703 N LEU A 48 -0.992 3.979 10.396 1.00 0.00 N ATOM 704 CA LEU A 48 -0.791 4.183 8.966 1.00 0.00 C ATOM 705 C LEU A 48 -1.814 5.167 8.407 1.00 0.00 C ATOM 706 O LEU A 48 -1.471 6.286 8.026 1.00 0.00 O ATOM 707 CB LEU A 48 -0.889 2.851 8.221 1.00 0.00 C ATOM 708 CG LEU A 48 0.395 2.023 8.155 1.00 0.00 C ATOM 709 CD1 LEU A 48 1.447 2.737 7.320 1.00 0.00 C ATOM 710 CD2 LEU A 48 0.922 1.743 9.554 1.00 0.00 C ATOM 0 H LEU A 48 -0.805 3.029 10.717 1.00 0.00 H new ATOM 0 HA LEU A 48 0.205 4.601 8.821 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -1.663 2.248 8.696 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -1.222 3.051 7.202 1.00 0.00 H new ATOM 0 HG LEU A 48 0.166 1.070 7.678 1.00 0.00 H new ATOM 0 HD11 LEU A 48 2.354 2.134 7.284 1.00 0.00 H new ATOM 0 HD12 LEU A 48 1.069 2.885 6.308 1.00 0.00 H new ATOM 0 HD13 LEU A 48 1.673 3.704 7.769 1.00 0.00 H new ATOM 0 HD21 LEU A 48 1.836 1.153 9.487 1.00 0.00 H new ATOM 0 HD22 LEU A 48 1.135 2.686 10.058 1.00 0.00 H new ATOM 0 HD23 LEU A 48 0.173 1.190 10.121 1.00 0.00 H new ATOM 722 N SER A 49 -3.073 4.743 8.364 1.00 0.00 N ATOM 723 CA SER A 49 -4.147 5.586 7.851 1.00 0.00 C ATOM 724 C SER A 49 -4.270 6.867 8.670 1.00 0.00 C ATOM 725 O SER A 49 -4.359 7.964 8.118 1.00 0.00 O ATOM 726 CB SER A 49 -5.474 4.825 7.870 1.00 0.00 C ATOM 727 OG SER A 49 -5.366 3.593 7.179 1.00 0.00 O ATOM 0 H SER A 49 -3.375 3.821 8.678 1.00 0.00 H new ATOM 0 HA SER A 49 -3.905 5.855 6.823 1.00 0.00 H new ATOM 0 HB2 SER A 49 -5.777 4.642 8.901 1.00 0.00 H new ATOM 0 HB3 SER A 49 -6.253 5.435 7.413 1.00 0.00 H new ATOM 0 HG SER A 49 -6.107 3.508 6.544 1.00 0.00 H new ATOM 733 N TYR A 50 -4.276 6.719 9.991 1.00 0.00 N ATOM 734 CA TYR A 50 -4.391 7.863 10.887 1.00 0.00 C ATOM 735 C TYR A 50 -3.451 8.986 10.461 1.00 0.00 C ATOM 736 O TYR A 50 -3.784 10.167 10.573 1.00 0.00 O ATOM 737 CB TYR A 50 -4.083 7.443 12.326 1.00 0.00 C ATOM 738 CG TYR A 50 -4.286 8.550 13.336 1.00 0.00 C ATOM 739 CD1 TYR A 50 -3.413 9.628 13.400 1.00 0.00 C ATOM 740 CD2 TYR A 50 -5.352 8.516 14.227 1.00 0.00 C ATOM 741 CE1 TYR A 50 -3.594 10.641 14.322 1.00 0.00 C ATOM 742 CE2 TYR A 50 -5.542 9.525 15.152 1.00 0.00 C ATOM 743 CZ TYR A 50 -4.660 10.585 15.195 1.00 0.00 C ATOM 744 OH TYR A 50 -4.845 11.591 16.115 1.00 0.00 O ATOM 0 H TYR A 50 -4.203 5.818 10.464 1.00 0.00 H new ATOM 0 HA TYR A 50 -5.415 8.232 10.834 1.00 0.00 H new ATOM 0 HB2 TYR A 50 -4.718 6.598 12.593 1.00 0.00 H new ATOM 0 HB3 TYR A 50 -3.051 7.096 12.382 1.00 0.00 H new ATOM 0 HD1 TYR A 50 -2.578 9.675 12.717 1.00 0.00 H new ATOM 0 HD2 TYR A 50 -6.044 7.687 14.196 1.00 0.00 H new ATOM 0 HE1 TYR A 50 -2.905 11.472 14.359 1.00 0.00 H new ATOM 0 HE2 TYR A 50 -6.376 9.484 15.837 1.00 0.00 H new ATOM 0 HH TYR A 50 -5.642 11.400 16.653 1.00 0.00 H new ATOM 754 N HIS A 51 -2.274 8.610 9.970 1.00 0.00 N ATOM 755 CA HIS A 51 -1.284 9.585 9.525 1.00 0.00 C ATOM 756 C HIS A 51 -1.826 10.419 8.368 1.00 0.00 C ATOM 757 O HIS A 51 -1.904 11.645 8.456 1.00 0.00 O ATOM 758 CB HIS A 51 0.003 8.878 9.101 1.00 0.00 C ATOM 759 CG HIS A 51 1.063 9.812 8.603 1.00 0.00 C ATOM 760 ND1 HIS A 51 1.993 10.405 9.430 1.00 0.00 N ATOM 761 CD2 HIS A 51 1.338 10.253 7.353 1.00 0.00 C ATOM 762 CE1 HIS A 51 2.793 11.172 8.712 1.00 0.00 C ATOM 763 NE2 HIS A 51 2.417 11.097 7.447 1.00 0.00 N ATOM 0 H HIS A 51 -1.983 7.638 9.870 1.00 0.00 H new ATOM 0 HA HIS A 51 -1.065 10.252 10.359 1.00 0.00 H new ATOM 0 HB2 HIS A 51 0.395 8.315 9.948 1.00 0.00 H new ATOM 0 HB3 HIS A 51 -0.230 8.155 8.319 1.00 0.00 H new ATOM 0 HD1 HIS A 51 2.054 10.272 10.439 1.00 0.00 H new ATOM 0 HD2 HIS A 51 0.807 9.990 6.450 1.00 0.00 H new ATOM 0 HE1 HIS A 51 3.614 11.760 9.093 1.00 0.00 H new ATOM 771 N LEU A 52 -2.198 9.747 7.284 1.00 0.00 N ATOM 772 CA LEU A 52 -2.732 10.427 6.109 1.00 0.00 C ATOM 773 C LEU A 52 -3.935 11.289 6.478 1.00 0.00 C ATOM 774 O LEU A 52 -3.915 12.506 6.302 1.00 0.00 O ATOM 775 CB LEU A 52 -3.129 9.405 5.042 1.00 0.00 C ATOM 776 CG LEU A 52 -2.067 8.367 4.678 1.00 0.00 C ATOM 777 CD1 LEU A 52 -2.721 7.065 4.242 1.00 0.00 C ATOM 778 CD2 LEU A 52 -1.154 8.900 3.583 1.00 0.00 C ATOM 0 H LEU A 52 -2.140 8.733 7.194 1.00 0.00 H new ATOM 0 HA LEU A 52 -1.953 11.077 5.709 1.00 0.00 H new ATOM 0 HB2 LEU A 52 -4.020 8.879 5.385 1.00 0.00 H new ATOM 0 HB3 LEU A 52 -3.406 9.944 4.136 1.00 0.00 H new ATOM 0 HG LEU A 52 -1.462 8.168 5.563 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -1.950 6.338 3.987 1.00 0.00 H new ATOM 0 HD12 LEU A 52 -3.333 6.675 5.056 1.00 0.00 H new ATOM 0 HD13 LEU A 52 -3.350 7.248 3.371 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -0.404 8.148 3.336 1.00 0.00 H new ATOM 0 HD22 LEU A 52 -1.745 9.128 2.696 1.00 0.00 H new ATOM 0 HD23 LEU A 52 -0.658 9.806 3.932 1.00 0.00 H new ATOM 790 N GLU A 53 -4.981 10.648 6.991 1.00 0.00 N ATOM 791 CA GLU A 53 -6.192 11.357 7.386 1.00 0.00 C ATOM 792 C GLU A 53 -5.859 12.541 8.289 1.00 0.00 C ATOM 793 O GLU A 53 -6.675 13.444 8.475 1.00 0.00 O ATOM 794 CB GLU A 53 -7.154 10.408 8.103 1.00 0.00 C ATOM 795 CG GLU A 53 -8.577 10.936 8.191 1.00 0.00 C ATOM 796 CD GLU A 53 -8.792 11.835 9.393 1.00 0.00 C ATOM 797 OE1 GLU A 53 -8.791 11.317 10.530 1.00 0.00 O ATOM 798 OE2 GLU A 53 -8.960 13.057 9.197 1.00 0.00 O ATOM 0 H GLU A 53 -5.014 9.640 7.142 1.00 0.00 H new ATOM 0 HA GLU A 53 -6.672 11.735 6.483 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -7.162 9.451 7.582 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -6.782 10.220 9.110 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -8.812 11.489 7.282 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -9.270 10.096 8.242 1.00 0.00 H new ATOM 805 N LYS A 54 -4.655 12.529 8.851 1.00 0.00 N ATOM 806 CA LYS A 54 -4.212 13.600 9.735 1.00 0.00 C ATOM 807 C LYS A 54 -3.454 14.670 8.956 1.00 0.00 C ATOM 808 O LYS A 54 -3.652 15.865 9.172 1.00 0.00 O ATOM 809 CB LYS A 54 -3.323 13.037 10.846 1.00 0.00 C ATOM 810 CG LYS A 54 -2.436 14.081 11.503 1.00 0.00 C ATOM 811 CD LYS A 54 -3.242 15.025 12.379 1.00 0.00 C ATOM 812 CE LYS A 54 -3.343 14.512 13.807 1.00 0.00 C ATOM 813 NZ LYS A 54 -2.093 14.763 14.576 1.00 0.00 N ATOM 0 H LYS A 54 -3.968 11.788 8.710 1.00 0.00 H new ATOM 0 HA LYS A 54 -5.095 14.058 10.181 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -3.954 12.578 11.607 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -2.696 12.247 10.433 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -1.674 13.586 12.105 1.00 0.00 H new ATOM 0 HG3 LYS A 54 -1.914 14.652 10.735 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -2.777 16.011 12.378 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -4.242 15.144 11.963 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -4.181 14.996 14.308 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -3.553 13.443 13.795 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -2.033 14.093 15.369 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -1.270 14.636 13.952 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -2.101 15.735 14.944 1.00 0.00 H new ATOM 827 N ASN A 55 -2.588 14.233 8.048 1.00 0.00 N ATOM 828 CA ASN A 55 -1.801 15.154 7.236 1.00 0.00 C ATOM 829 C ASN A 55 -2.259 15.124 5.781 1.00 0.00 C ATOM 830 O ASN A 55 -2.595 16.158 5.203 1.00 0.00 O ATOM 831 CB ASN A 55 -0.315 14.801 7.322 1.00 0.00 C ATOM 832 CG ASN A 55 -0.085 13.320 7.558 1.00 0.00 C ATOM 833 OD1 ASN A 55 -0.337 12.494 6.681 1.00 0.00 O ATOM 834 ND2 ASN A 55 0.395 12.979 8.748 1.00 0.00 N ATOM 0 H ASN A 55 -2.413 13.247 7.856 1.00 0.00 H new ATOM 0 HA ASN A 55 -1.951 16.161 7.625 1.00 0.00 H new ATOM 0 HB2 ASN A 55 0.181 15.100 6.399 1.00 0.00 H new ATOM 0 HB3 ASN A 55 0.145 15.371 8.130 1.00 0.00 H new ATOM 0 HD21 ASN A 55 0.570 11.998 8.965 1.00 0.00 H new ATOM 0 HD22 ASN A 55 0.589 13.698 9.445 1.00 0.00 H new ATOM 841 N HIS A 56 -2.270 13.931 5.194 1.00 0.00 N ATOM 842 CA HIS A 56 -2.689 13.765 3.807 1.00 0.00 C ATOM 843 C HIS A 56 -4.160 13.369 3.726 1.00 0.00 C ATOM 844 O HIS A 56 -4.535 12.226 3.991 1.00 0.00 O ATOM 845 CB HIS A 56 -1.825 12.711 3.114 1.00 0.00 C ATOM 846 CG HIS A 56 -0.359 12.875 3.370 1.00 0.00 C ATOM 847 ND1 HIS A 56 0.476 12.207 4.199 1.00 0.00 N flip ATOM 848 CD2 HIS A 56 0.414 13.823 2.733 1.00 0.00 C flip ATOM 849 CE1 HIS A 56 1.726 12.757 4.050 1.00 0.00 C flip ATOM 850 NE2 HIS A 56 1.661 13.730 3.159 1.00 0.00 N flip ATOM 0 H HIS A 56 -1.994 13.065 5.657 1.00 0.00 H new ATOM 0 HA HIS A 56 -2.561 14.720 3.298 1.00 0.00 H new ATOM 0 HB2 HIS A 56 -2.135 11.721 3.449 1.00 0.00 H new ATOM 0 HB3 HIS A 56 -2.005 12.755 2.040 1.00 0.00 H new ATOM 0 HD1 HIS A 56 0.224 11.438 4.820 1.00 0.00 H new ATOM 0 HD2 HIS A 56 0.056 14.531 2.000 1.00 0.00 H new ATOM 0 HE1 HIS A 56 2.616 12.445 4.576 1.00 0.00 H new ATOM 858 N PRO A 57 -5.014 14.333 3.353 1.00 0.00 N ATOM 859 CA PRO A 57 -6.457 14.108 3.230 1.00 0.00 C ATOM 860 C PRO A 57 -6.804 13.208 2.049 1.00 0.00 C ATOM 861 O PRO A 57 -7.540 12.233 2.196 1.00 0.00 O ATOM 862 CB PRO A 57 -7.018 15.515 3.012 1.00 0.00 C ATOM 863 CG PRO A 57 -5.890 16.285 2.417 1.00 0.00 C ATOM 864 CD PRO A 57 -4.636 15.717 3.023 1.00 0.00 C ATOM 0 HA PRO A 57 -6.867 13.602 4.104 1.00 0.00 H new ATOM 0 HB2 PRO A 57 -7.881 15.498 2.346 1.00 0.00 H new ATOM 0 HB3 PRO A 57 -7.349 15.959 3.951 1.00 0.00 H new ATOM 0 HG2 PRO A 57 -5.879 16.185 1.332 1.00 0.00 H new ATOM 0 HG3 PRO A 57 -5.984 17.348 2.638 1.00 0.00 H new ATOM 0 HD2 PRO A 57 -3.801 15.750 2.323 1.00 0.00 H new ATOM 0 HD3 PRO A 57 -4.331 16.273 3.910 1.00 0.00 H new ATOM 872 N GLU A 58 -6.269 13.542 0.879 1.00 0.00 N ATOM 873 CA GLU A 58 -6.524 12.762 -0.327 1.00 0.00 C ATOM 874 C GLU A 58 -5.966 11.349 -0.189 1.00 0.00 C ATOM 875 O GLU A 58 -6.718 10.383 -0.064 1.00 0.00 O ATOM 876 CB GLU A 58 -5.906 13.450 -1.546 1.00 0.00 C ATOM 877 CG GLU A 58 -6.633 14.717 -1.964 1.00 0.00 C ATOM 878 CD GLU A 58 -6.238 15.187 -3.350 1.00 0.00 C ATOM 879 OE1 GLU A 58 -6.151 14.338 -4.261 1.00 0.00 O ATOM 880 OE2 GLU A 58 -6.015 16.403 -3.524 1.00 0.00 O ATOM 0 H GLU A 58 -5.657 14.346 0.740 1.00 0.00 H new ATOM 0 HA GLU A 58 -7.603 12.696 -0.465 1.00 0.00 H new ATOM 0 HB2 GLU A 58 -4.866 13.693 -1.327 1.00 0.00 H new ATOM 0 HB3 GLU A 58 -5.900 12.752 -2.383 1.00 0.00 H new ATOM 0 HG2 GLU A 58 -7.708 14.540 -1.937 1.00 0.00 H new ATOM 0 HG3 GLU A 58 -6.422 15.507 -1.243 1.00 0.00 H new ATOM 887 N GLU A 59 -4.641 11.237 -0.215 1.00 0.00 N ATOM 888 CA GLU A 59 -3.982 9.942 -0.094 1.00 0.00 C ATOM 889 C GLU A 59 -4.748 9.028 0.858 1.00 0.00 C ATOM 890 O GLU A 59 -4.798 7.813 0.665 1.00 0.00 O ATOM 891 CB GLU A 59 -2.545 10.120 0.399 1.00 0.00 C ATOM 892 CG GLU A 59 -1.589 10.611 -0.675 1.00 0.00 C ATOM 893 CD GLU A 59 -1.946 11.994 -1.186 1.00 0.00 C ATOM 894 OE1 GLU A 59 -2.464 12.805 -0.391 1.00 0.00 O ATOM 895 OE2 GLU A 59 -1.708 12.263 -2.382 1.00 0.00 O ATOM 0 H GLU A 59 -4.004 12.027 -0.319 1.00 0.00 H new ATOM 0 HA GLU A 59 -3.965 9.479 -1.080 1.00 0.00 H new ATOM 0 HB2 GLU A 59 -2.540 10.827 1.229 1.00 0.00 H new ATOM 0 HB3 GLU A 59 -2.183 9.168 0.788 1.00 0.00 H new ATOM 0 HG2 GLU A 59 -0.575 10.626 -0.275 1.00 0.00 H new ATOM 0 HG3 GLU A 59 -1.592 9.908 -1.508 1.00 0.00 H new ATOM 902 N PHE A 60 -5.345 9.621 1.887 1.00 0.00 N ATOM 903 CA PHE A 60 -6.108 8.862 2.870 1.00 0.00 C ATOM 904 C PHE A 60 -7.370 8.276 2.245 1.00 0.00 C ATOM 905 O PHE A 60 -7.589 7.064 2.281 1.00 0.00 O ATOM 906 CB PHE A 60 -6.479 9.752 4.058 1.00 0.00 C ATOM 907 CG PHE A 60 -7.601 9.203 4.891 1.00 0.00 C ATOM 908 CD1 PHE A 60 -7.454 8.004 5.570 1.00 0.00 C ATOM 909 CD2 PHE A 60 -8.802 9.885 4.997 1.00 0.00 C ATOM 910 CE1 PHE A 60 -8.485 7.495 6.338 1.00 0.00 C ATOM 911 CE2 PHE A 60 -9.837 9.382 5.763 1.00 0.00 C ATOM 912 CZ PHE A 60 -9.677 8.186 6.435 1.00 0.00 C ATOM 0 H PHE A 60 -5.315 10.626 2.061 1.00 0.00 H new ATOM 0 HA PHE A 60 -5.483 8.041 3.222 1.00 0.00 H new ATOM 0 HB2 PHE A 60 -5.601 9.886 4.689 1.00 0.00 H new ATOM 0 HB3 PHE A 60 -6.760 10.738 3.689 1.00 0.00 H new ATOM 0 HD1 PHE A 60 -6.523 7.461 5.498 1.00 0.00 H new ATOM 0 HD2 PHE A 60 -8.931 10.821 4.475 1.00 0.00 H new ATOM 0 HE1 PHE A 60 -8.358 6.559 6.861 1.00 0.00 H new ATOM 0 HE2 PHE A 60 -10.769 9.923 5.836 1.00 0.00 H new ATOM 0 HZ PHE A 60 -10.483 7.791 7.036 1.00 0.00 H new ATOM 922 N CYS A 61 -8.198 9.144 1.674 1.00 0.00 N ATOM 923 CA CYS A 61 -9.440 8.714 1.041 1.00 0.00 C ATOM 924 C CYS A 61 -9.174 7.629 0.002 1.00 0.00 C ATOM 925 O CYS A 61 -9.880 6.623 -0.053 1.00 0.00 O ATOM 926 CB CYS A 61 -10.141 9.904 0.386 1.00 0.00 C ATOM 927 SG CYS A 61 -11.931 9.706 0.218 1.00 0.00 S ATOM 0 H CYS A 61 -8.032 10.150 1.636 1.00 0.00 H new ATOM 0 HA CYS A 61 -10.088 8.300 1.813 1.00 0.00 H new ATOM 0 HB2 CYS A 61 -9.939 10.799 0.974 1.00 0.00 H new ATOM 0 HB3 CYS A 61 -9.710 10.067 -0.602 1.00 0.00 H new ATOM 0 HG CYS A 61 -12.434 10.765 -0.345 1.00 0.00 H new ATOM 933 N GLU A 62 -8.151 7.843 -0.820 1.00 0.00 N ATOM 934 CA GLU A 62 -7.795 6.884 -1.859 1.00 0.00 C ATOM 935 C GLU A 62 -7.736 5.467 -1.296 1.00 0.00 C ATOM 936 O GLU A 62 -8.061 4.499 -1.984 1.00 0.00 O ATOM 937 CB GLU A 62 -6.447 7.252 -2.483 1.00 0.00 C ATOM 938 CG GLU A 62 -6.449 8.599 -3.186 1.00 0.00 C ATOM 939 CD GLU A 62 -5.093 8.960 -3.761 1.00 0.00 C ATOM 940 OE1 GLU A 62 -4.385 8.045 -4.230 1.00 0.00 O ATOM 941 OE2 GLU A 62 -4.741 10.158 -3.743 1.00 0.00 O ATOM 0 H GLU A 62 -7.555 8.670 -0.787 1.00 0.00 H new ATOM 0 HA GLU A 62 -8.566 6.919 -2.628 1.00 0.00 H new ATOM 0 HB2 GLU A 62 -5.685 7.260 -1.703 1.00 0.00 H new ATOM 0 HB3 GLU A 62 -6.164 6.479 -3.198 1.00 0.00 H new ATOM 0 HG2 GLU A 62 -7.187 8.585 -3.988 1.00 0.00 H new ATOM 0 HG3 GLU A 62 -6.758 9.371 -2.482 1.00 0.00 H new ATOM 948 N PHE A 63 -7.319 5.354 -0.039 1.00 0.00 N ATOM 949 CA PHE A 63 -7.217 4.056 0.618 1.00 0.00 C ATOM 950 C PHE A 63 -8.565 3.628 1.191 1.00 0.00 C ATOM 951 O PHE A 63 -8.807 2.442 1.418 1.00 0.00 O ATOM 952 CB PHE A 63 -6.169 4.106 1.732 1.00 0.00 C ATOM 953 CG PHE A 63 -6.436 3.139 2.850 1.00 0.00 C ATOM 954 CD1 PHE A 63 -6.009 1.823 2.761 1.00 0.00 C ATOM 955 CD2 PHE A 63 -7.112 3.544 3.989 1.00 0.00 C ATOM 956 CE1 PHE A 63 -6.254 0.931 3.788 1.00 0.00 C ATOM 957 CE2 PHE A 63 -7.359 2.656 5.019 1.00 0.00 C ATOM 958 CZ PHE A 63 -6.929 1.348 4.918 1.00 0.00 C ATOM 0 H PHE A 63 -7.046 6.145 0.545 1.00 0.00 H new ATOM 0 HA PHE A 63 -6.910 3.323 -0.128 1.00 0.00 H new ATOM 0 HB2 PHE A 63 -5.188 3.895 1.307 1.00 0.00 H new ATOM 0 HB3 PHE A 63 -6.130 5.117 2.138 1.00 0.00 H new ATOM 0 HD1 PHE A 63 -5.479 1.491 1.880 1.00 0.00 H new ATOM 0 HD2 PHE A 63 -7.450 4.566 4.073 1.00 0.00 H new ATOM 0 HE1 PHE A 63 -5.918 -0.092 3.707 1.00 0.00 H new ATOM 0 HE2 PHE A 63 -7.888 2.985 5.902 1.00 0.00 H new ATOM 0 HZ PHE A 63 -7.120 0.652 5.721 1.00 0.00 H new ATOM 968 N VAL A 64 -9.439 4.602 1.423 1.00 0.00 N ATOM 969 CA VAL A 64 -10.762 4.328 1.969 1.00 0.00 C ATOM 970 C VAL A 64 -11.853 4.957 1.108 1.00 0.00 C ATOM 971 O VAL A 64 -12.177 6.135 1.260 1.00 0.00 O ATOM 972 CB VAL A 64 -10.895 4.852 3.411 1.00 0.00 C ATOM 973 CG1 VAL A 64 -10.492 6.317 3.485 1.00 0.00 C ATOM 974 CG2 VAL A 64 -12.314 4.655 3.921 1.00 0.00 C ATOM 0 H VAL A 64 -9.254 5.588 1.241 1.00 0.00 H new ATOM 0 HA VAL A 64 -10.884 3.245 1.972 1.00 0.00 H new ATOM 0 HB VAL A 64 -10.222 4.281 4.050 1.00 0.00 H new ATOM 0 HG11 VAL A 64 -10.592 6.671 4.511 1.00 0.00 H new ATOM 0 HG12 VAL A 64 -9.456 6.426 3.163 1.00 0.00 H new ATOM 0 HG13 VAL A 64 -11.138 6.905 2.834 1.00 0.00 H new ATOM 0 HG21 VAL A 64 -12.389 5.031 4.941 1.00 0.00 H new ATOM 0 HG22 VAL A 64 -13.009 5.199 3.282 1.00 0.00 H new ATOM 0 HG23 VAL A 64 -12.562 3.594 3.906 1.00 0.00 H new