USER MOD reduce.3.24.130724 H: found=0, std=0, add=331, rem=0, adj=16 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 155:sc= -0.488 USER MOD Set 1.2: A 35 CYS SG : rot 121:sc= -3 USER MOD Set 1.3: A 51 HIS : no HE2:sc= -4.13! C(o=-8.2!,f=-9.6!) USER MOD Set 1.4: A 56 HIS :FLIP no HD1:sc= -0.626 F(o=-8.9,f=-8.2) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 177:sc= -0.602 (180deg=-0.693) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 MET CE :methyl -118:sc= -1.13 (180deg=-5.11!) USER MOD Single : A 38 GLN : amide:sc= 0 K(o=0,f=-0.52) USER MOD Single : A 41 TYR OH : rot -70:sc= 0.675 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 44 ASN : amide:sc= -0.911 K(o=-0.91,f=-2.3!) 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 :FLIP amide:sc=-0.000828 F(o=-0.58,f=-0.00083) USER MOD Single : A 49 SER OG : rot 113:sc= 0.0472 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= 1.18 K(o=1.2,f=-0.023) USER MOD Single : A 61 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 77 N LYS A 9 -3.481 -2.261 1.247 1.00 0.00 N ATOM 78 CA LYS A 9 -2.964 -1.267 0.313 1.00 0.00 C ATOM 79 C LYS A 9 -2.294 -0.117 1.058 1.00 0.00 C ATOM 80 O LYS A 9 -1.391 0.534 0.533 1.00 0.00 O ATOM 81 CB LYS A 9 -4.094 -0.729 -0.568 1.00 0.00 C ATOM 82 CG LYS A 9 -4.686 -1.771 -1.501 1.00 0.00 C ATOM 83 CD LYS A 9 -5.552 -1.131 -2.573 1.00 0.00 C ATOM 84 CE LYS A 9 -6.886 -0.666 -2.009 1.00 0.00 C ATOM 85 NZ LYS A 9 -7.471 0.443 -2.812 1.00 0.00 N ATOM 0 HA LYS A 9 -2.218 -1.751 -0.318 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -4.884 -0.334 0.070 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -3.716 0.104 -1.160 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -3.883 -2.338 -1.971 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -5.282 -2.480 -0.926 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -5.025 -0.283 -3.009 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -5.725 -1.846 -3.377 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -7.582 -1.504 -1.986 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -6.750 -0.336 -0.979 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -8.379 0.732 -2.396 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -6.818 1.252 -2.813 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -7.625 0.121 -3.789 1.00 0.00 H new ATOM 99 N VAL A 10 -2.742 0.128 2.286 1.00 0.00 N ATOM 100 CA VAL A 10 -2.184 1.198 3.104 1.00 0.00 C ATOM 101 C VAL A 10 -0.660 1.164 3.089 1.00 0.00 C ATOM 102 O VAL A 10 -0.005 2.202 3.182 1.00 0.00 O ATOM 103 CB VAL A 10 -2.674 1.103 4.561 1.00 0.00 C ATOM 104 CG1 VAL A 10 -2.232 -0.209 5.190 1.00 0.00 C ATOM 105 CG2 VAL A 10 -2.170 2.289 5.370 1.00 0.00 C ATOM 0 H VAL A 10 -3.490 -0.400 2.736 1.00 0.00 H new ATOM 0 HA VAL A 10 -2.527 2.138 2.673 1.00 0.00 H new ATOM 0 HB VAL A 10 -3.764 1.128 4.562 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -2.588 -0.257 6.219 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -2.647 -1.042 4.623 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -1.144 -0.269 5.179 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -2.525 2.206 6.397 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -1.080 2.298 5.363 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -2.543 3.214 4.931 1.00 0.00 H new ATOM 115 N TRP A 11 -0.102 -0.036 2.970 1.00 0.00 N ATOM 116 CA TRP A 11 1.346 -0.205 2.942 1.00 0.00 C ATOM 117 C TRP A 11 1.960 0.553 1.770 1.00 0.00 C ATOM 118 O TRP A 11 2.966 1.245 1.923 1.00 0.00 O ATOM 119 CB TRP A 11 1.705 -1.689 2.850 1.00 0.00 C ATOM 120 CG TRP A 11 1.251 -2.484 4.037 1.00 0.00 C ATOM 121 CD1 TRP A 11 0.511 -3.631 4.020 1.00 0.00 C ATOM 122 CD2 TRP A 11 1.507 -2.189 5.415 1.00 0.00 C ATOM 123 NE1 TRP A 11 0.291 -4.068 5.305 1.00 0.00 N ATOM 124 CE2 TRP A 11 0.893 -3.201 6.178 1.00 0.00 C ATOM 125 CE3 TRP A 11 2.198 -1.171 6.077 1.00 0.00 C ATOM 126 CZ2 TRP A 11 0.948 -3.221 7.569 1.00 0.00 C ATOM 127 CZ3 TRP A 11 2.251 -1.192 7.458 1.00 0.00 C ATOM 128 CH2 TRP A 11 1.630 -2.211 8.192 1.00 0.00 C ATOM 0 H TRP A 11 -0.630 -0.905 2.891 1.00 0.00 H new ATOM 0 HA TRP A 11 1.753 0.203 3.867 1.00 0.00 H new ATOM 0 HB2 TRP A 11 1.259 -2.108 1.948 1.00 0.00 H new ATOM 0 HB3 TRP A 11 2.786 -1.788 2.747 1.00 0.00 H new ATOM 0 HD1 TRP A 11 0.151 -4.123 3.128 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -0.235 -4.902 5.566 1.00 0.00 H new ATOM 0 HE3 TRP A 11 2.682 -0.382 5.520 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 0.470 -4.006 8.136 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 2.780 -0.409 7.980 1.00 0.00 H new ATOM 0 HH2 TRP A 11 1.691 -2.199 9.270 1.00 0.00 H new ATOM 139 N LYS A 12 1.348 0.417 0.598 1.00 0.00 N ATOM 140 CA LYS A 12 1.834 1.090 -0.601 1.00 0.00 C ATOM 141 C LYS A 12 2.357 2.484 -0.269 1.00 0.00 C ATOM 142 O LYS A 12 3.354 2.934 -0.834 1.00 0.00 O ATOM 143 CB LYS A 12 0.717 1.188 -1.643 1.00 0.00 C ATOM 144 CG LYS A 12 0.373 -0.141 -2.293 1.00 0.00 C ATOM 145 CD LYS A 12 -0.119 0.047 -3.719 1.00 0.00 C ATOM 146 CE LYS A 12 -1.384 0.889 -3.766 1.00 0.00 C ATOM 147 NZ LYS A 12 -2.612 0.051 -3.669 1.00 0.00 N ATOM 0 H LYS A 12 0.515 -0.153 0.453 1.00 0.00 H new ATOM 0 HA LYS A 12 2.655 0.501 -1.010 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -0.177 1.593 -1.168 1.00 0.00 H new ATOM 0 HB3 LYS A 12 1.015 1.895 -2.417 1.00 0.00 H new ATOM 0 HG2 LYS A 12 1.252 -0.786 -2.292 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -0.394 -0.647 -1.706 1.00 0.00 H new ATOM 0 HD2 LYS A 12 0.660 0.525 -4.314 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -0.312 -0.927 -4.170 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -1.371 1.610 -2.949 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -1.406 1.460 -4.694 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -3.451 0.665 -3.653 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -2.664 -0.585 -4.490 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -2.579 -0.513 -2.796 1.00 0.00 H new ATOM 161 N TYR A 13 1.681 3.161 0.652 1.00 0.00 N ATOM 162 CA TYR A 13 2.077 4.504 1.058 1.00 0.00 C ATOM 163 C TYR A 13 3.282 4.456 1.994 1.00 0.00 C ATOM 164 O TYR A 13 4.183 5.290 1.908 1.00 0.00 O ATOM 165 CB TYR A 13 0.912 5.217 1.745 1.00 0.00 C ATOM 166 CG TYR A 13 -0.329 5.314 0.887 1.00 0.00 C ATOM 167 CD1 TYR A 13 -0.525 6.394 0.035 1.00 0.00 C ATOM 168 CD2 TYR A 13 -1.306 4.327 0.929 1.00 0.00 C ATOM 169 CE1 TYR A 13 -1.658 6.487 -0.751 1.00 0.00 C ATOM 170 CE2 TYR A 13 -2.441 4.411 0.146 1.00 0.00 C ATOM 171 CZ TYR A 13 -2.612 5.493 -0.692 1.00 0.00 C ATOM 172 OH TYR A 13 -3.742 5.582 -1.473 1.00 0.00 O ATOM 0 H TYR A 13 0.856 2.802 1.132 1.00 0.00 H new ATOM 0 HA TYR A 13 2.356 5.059 0.163 1.00 0.00 H new ATOM 0 HB2 TYR A 13 0.666 4.689 2.666 1.00 0.00 H new ATOM 0 HB3 TYR A 13 1.227 6.221 2.028 1.00 0.00 H new ATOM 0 HD1 TYR A 13 0.221 7.174 -0.014 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -1.176 3.479 1.585 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -1.795 7.333 -1.408 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -3.190 3.634 0.190 1.00 0.00 H new ATOM 0 HH TYR A 13 -4.312 4.801 -1.314 1.00 0.00 H new ATOM 182 N PHE A 14 3.290 3.472 2.887 1.00 0.00 N ATOM 183 CA PHE A 14 4.382 3.314 3.840 1.00 0.00 C ATOM 184 C PHE A 14 5.034 1.942 3.698 1.00 0.00 C ATOM 185 O PHE A 14 4.473 0.930 4.115 1.00 0.00 O ATOM 186 CB PHE A 14 3.871 3.503 5.270 1.00 0.00 C ATOM 187 CG PHE A 14 2.972 4.694 5.433 1.00 0.00 C ATOM 188 CD1 PHE A 14 1.656 4.650 5.001 1.00 0.00 C ATOM 189 CD2 PHE A 14 3.442 5.859 6.018 1.00 0.00 C ATOM 190 CE1 PHE A 14 0.825 5.745 5.150 1.00 0.00 C ATOM 191 CE2 PHE A 14 2.616 6.957 6.169 1.00 0.00 C ATOM 192 CZ PHE A 14 1.307 6.900 5.734 1.00 0.00 C ATOM 0 H PHE A 14 2.553 2.772 2.971 1.00 0.00 H new ATOM 0 HA PHE A 14 5.131 4.076 3.626 1.00 0.00 H new ATOM 0 HB2 PHE A 14 3.332 2.606 5.576 1.00 0.00 H new ATOM 0 HB3 PHE A 14 4.724 3.607 5.941 1.00 0.00 H new ATOM 0 HD1 PHE A 14 1.275 3.750 4.542 1.00 0.00 H new ATOM 0 HD2 PHE A 14 4.465 5.910 6.360 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -0.199 5.697 4.810 1.00 0.00 H new ATOM 0 HE2 PHE A 14 2.994 7.859 6.627 1.00 0.00 H new ATOM 0 HZ PHE A 14 0.661 7.757 5.850 1.00 0.00 H new ATOM 202 N GLY A 15 6.223 1.917 3.103 1.00 0.00 N ATOM 203 CA GLY A 15 6.932 0.664 2.915 1.00 0.00 C ATOM 204 C GLY A 15 8.265 0.639 3.636 1.00 0.00 C ATOM 205 O GLY A 15 8.867 1.684 3.881 1.00 0.00 O ATOM 0 H GLY A 15 6.708 2.741 2.748 1.00 0.00 H new ATOM 0 HA2 GLY A 15 6.313 -0.158 3.274 1.00 0.00 H new ATOM 0 HA3 GLY A 15 7.095 0.499 1.850 1.00 0.00 H new ATOM 435 N ILE A 30 8.076 1.643 10.314 1.00 0.00 N ATOM 436 CA ILE A 30 7.379 2.231 9.177 1.00 0.00 C ATOM 437 C ILE A 30 7.704 3.714 9.040 1.00 0.00 C ATOM 438 O ILE A 30 7.838 4.426 10.036 1.00 0.00 O ATOM 439 CB ILE A 30 5.853 2.061 9.303 1.00 0.00 C ATOM 440 CG1 ILE A 30 5.514 0.649 9.786 1.00 0.00 C ATOM 441 CG2 ILE A 30 5.177 2.348 7.971 1.00 0.00 C ATOM 442 CD1 ILE A 30 5.676 -0.410 8.718 1.00 0.00 C ATOM 0 HA ILE A 30 7.723 1.702 8.288 1.00 0.00 H new ATOM 0 HB ILE A 30 5.481 2.775 10.038 1.00 0.00 H new ATOM 0 HG12 ILE A 30 6.153 0.400 10.633 1.00 0.00 H new ATOM 0 HG13 ILE A 30 4.486 0.634 10.148 1.00 0.00 H new ATOM 0 HG21 ILE A 30 4.099 2.224 8.076 1.00 0.00 H new ATOM 0 HG22 ILE A 30 5.396 3.371 7.665 1.00 0.00 H new ATOM 0 HG23 ILE A 30 5.550 1.655 7.217 1.00 0.00 H new ATOM 0 HD11 ILE A 30 5.419 -1.385 9.131 1.00 0.00 H new ATOM 0 HD12 ILE A 30 5.016 -0.185 7.880 1.00 0.00 H new ATOM 0 HD13 ILE A 30 6.710 -0.423 8.373 1.00 0.00 H new ATOM 454 N TYR A 31 7.828 4.175 7.800 1.00 0.00 N ATOM 455 CA TYR A 31 8.138 5.574 7.532 1.00 0.00 C ATOM 456 C TYR A 31 7.343 6.088 6.336 1.00 0.00 C ATOM 457 O TYR A 31 7.152 5.377 5.349 1.00 0.00 O ATOM 458 CB TYR A 31 9.636 5.746 7.274 1.00 0.00 C ATOM 459 CG TYR A 31 10.027 5.558 5.826 1.00 0.00 C ATOM 460 CD1 TYR A 31 9.940 6.608 4.920 1.00 0.00 C ATOM 461 CD2 TYR A 31 10.483 4.330 5.363 1.00 0.00 C ATOM 462 CE1 TYR A 31 10.295 6.440 3.596 1.00 0.00 C ATOM 463 CE2 TYR A 31 10.841 4.153 4.040 1.00 0.00 C ATOM 464 CZ TYR A 31 10.746 5.212 3.161 1.00 0.00 C ATOM 465 OH TYR A 31 11.101 5.040 1.842 1.00 0.00 O ATOM 0 H TYR A 31 7.718 3.600 6.965 1.00 0.00 H new ATOM 0 HA TYR A 31 7.858 6.156 8.410 1.00 0.00 H new ATOM 0 HB2 TYR A 31 9.940 6.742 7.597 1.00 0.00 H new ATOM 0 HB3 TYR A 31 10.186 5.031 7.886 1.00 0.00 H new ATOM 0 HD1 TYR A 31 9.589 7.572 5.257 1.00 0.00 H new ATOM 0 HD2 TYR A 31 10.559 3.499 6.049 1.00 0.00 H new ATOM 0 HE1 TYR A 31 10.220 7.266 2.905 1.00 0.00 H new ATOM 0 HE2 TYR A 31 11.193 3.192 3.696 1.00 0.00 H new ATOM 0 HH TYR A 31 11.398 4.117 1.701 1.00 0.00 H new ATOM 475 N CYS A 32 6.881 7.331 6.432 1.00 0.00 N ATOM 476 CA CYS A 32 6.106 7.944 5.360 1.00 0.00 C ATOM 477 C CYS A 32 7.014 8.379 4.213 1.00 0.00 C ATOM 478 O CYS A 32 7.796 9.320 4.350 1.00 0.00 O ATOM 479 CB CYS A 32 5.324 9.146 5.891 1.00 0.00 C ATOM 480 SG CYS A 32 4.170 9.875 4.684 1.00 0.00 S ATOM 0 H CYS A 32 7.030 7.933 7.242 1.00 0.00 H new ATOM 0 HA CYS A 32 5.404 7.201 4.982 1.00 0.00 H new ATOM 0 HB2 CYS A 32 4.763 8.840 6.774 1.00 0.00 H new ATOM 0 HB3 CYS A 32 6.030 9.912 6.211 1.00 0.00 H new ATOM 0 HG CYS A 32 3.215 10.492 5.315 1.00 0.00 H new ATOM 485 N ARG A 33 6.903 7.689 3.083 1.00 0.00 N ATOM 486 CA ARG A 33 7.714 8.003 1.913 1.00 0.00 C ATOM 487 C ARG A 33 7.057 9.095 1.074 1.00 0.00 C ATOM 488 O ARG A 33 7.177 9.106 -0.152 1.00 0.00 O ATOM 489 CB ARG A 33 7.927 6.750 1.062 1.00 0.00 C ATOM 490 CG ARG A 33 6.634 6.112 0.582 1.00 0.00 C ATOM 491 CD ARG A 33 6.822 5.408 -0.753 1.00 0.00 C ATOM 492 NE ARG A 33 7.825 4.349 -0.677 1.00 0.00 N ATOM 493 CZ ARG A 33 7.562 3.119 -0.250 1.00 0.00 C ATOM 494 NH1 ARG A 33 6.336 2.795 0.137 1.00 0.00 N ATOM 495 NH2 ARG A 33 8.528 2.209 -0.209 1.00 0.00 N ATOM 0 H ARG A 33 6.259 6.909 2.953 1.00 0.00 H new ATOM 0 HA ARG A 33 8.681 8.367 2.260 1.00 0.00 H new ATOM 0 HB2 ARG A 33 8.538 7.008 0.197 1.00 0.00 H new ATOM 0 HB3 ARG A 33 8.490 6.019 1.642 1.00 0.00 H new ATOM 0 HG2 ARG A 33 6.282 5.397 1.325 1.00 0.00 H new ATOM 0 HG3 ARG A 33 5.863 6.877 0.486 1.00 0.00 H new ATOM 0 HD2 ARG A 33 5.871 4.984 -1.076 1.00 0.00 H new ATOM 0 HD3 ARG A 33 7.120 6.136 -1.508 1.00 0.00 H new ATOM 0 HE ARG A 33 8.779 4.566 -0.967 1.00 0.00 H new ATOM 0 HH11 ARG A 33 5.591 3.491 0.107 1.00 0.00 H new ATOM 0 HH12 ARG A 33 6.138 1.850 0.464 1.00 0.00 H new ATOM 0 HH21 ARG A 33 9.473 2.454 -0.505 1.00 0.00 H new ATOM 0 HH22 ARG A 33 8.325 1.265 0.119 1.00 0.00 H new ATOM 509 N ILE A 34 6.362 10.010 1.741 1.00 0.00 N ATOM 510 CA ILE A 34 5.687 11.105 1.057 1.00 0.00 C ATOM 511 C ILE A 34 6.154 12.456 1.588 1.00 0.00 C ATOM 512 O ILE A 34 6.444 13.372 0.817 1.00 0.00 O ATOM 513 CB ILE A 34 4.158 11.007 1.210 1.00 0.00 C ATOM 514 CG1 ILE A 34 3.652 9.674 0.656 1.00 0.00 C ATOM 515 CG2 ILE A 34 3.479 12.172 0.505 1.00 0.00 C ATOM 516 CD1 ILE A 34 2.172 9.450 0.877 1.00 0.00 C ATOM 0 H ILE A 34 6.252 10.014 2.755 1.00 0.00 H new ATOM 0 HA ILE A 34 5.944 11.024 0.001 1.00 0.00 H new ATOM 0 HB ILE A 34 3.910 11.055 2.270 1.00 0.00 H new ATOM 0 HG12 ILE A 34 3.862 9.631 -0.413 1.00 0.00 H new ATOM 0 HG13 ILE A 34 4.208 8.861 1.123 1.00 0.00 H new ATOM 0 HG21 ILE A 34 2.399 12.088 0.622 1.00 0.00 H new ATOM 0 HG22 ILE A 34 3.820 13.110 0.942 1.00 0.00 H new ATOM 0 HG23 ILE A 34 3.731 12.153 -0.555 1.00 0.00 H new ATOM 0 HD11 ILE A 34 1.884 8.486 0.459 1.00 0.00 H new ATOM 0 HD12 ILE A 34 1.958 9.461 1.946 1.00 0.00 H new ATOM 0 HD13 ILE A 34 1.607 10.242 0.386 1.00 0.00 H new ATOM 528 N CYS A 35 6.228 12.574 2.909 1.00 0.00 N ATOM 529 CA CYS A 35 6.662 13.812 3.545 1.00 0.00 C ATOM 530 C CYS A 35 7.802 13.550 4.524 1.00 0.00 C ATOM 531 O CYS A 35 7.862 14.151 5.597 1.00 0.00 O ATOM 532 CB CYS A 35 5.490 14.473 4.274 1.00 0.00 C ATOM 533 SG CYS A 35 4.995 13.625 5.808 1.00 0.00 S ATOM 0 H CYS A 35 5.993 11.826 3.561 1.00 0.00 H new ATOM 0 HA CYS A 35 7.023 14.484 2.767 1.00 0.00 H new ATOM 0 HB2 CYS A 35 5.758 15.503 4.511 1.00 0.00 H new ATOM 0 HB3 CYS A 35 4.633 14.513 3.601 1.00 0.00 H new ATOM 0 HG CYS A 35 5.100 14.446 6.811 1.00 0.00 H new ATOM 538 N MET A 36 8.704 12.650 4.147 1.00 0.00 N ATOM 539 CA MET A 36 9.843 12.310 4.991 1.00 0.00 C ATOM 540 C MET A 36 9.461 12.362 6.467 1.00 0.00 C ATOM 541 O MET A 36 10.167 12.959 7.279 1.00 0.00 O ATOM 542 CB MET A 36 11.009 13.262 4.720 1.00 0.00 C ATOM 543 CG MET A 36 11.937 12.787 3.614 1.00 0.00 C ATOM 544 SD MET A 36 11.376 13.285 1.974 1.00 0.00 S ATOM 545 CE MET A 36 10.274 11.932 1.568 1.00 0.00 C ATOM 0 H MET A 36 8.668 12.143 3.263 1.00 0.00 H new ATOM 0 HA MET A 36 10.151 11.293 4.749 1.00 0.00 H new ATOM 0 HB2 MET A 36 10.613 14.242 4.455 1.00 0.00 H new ATOM 0 HB3 MET A 36 11.585 13.388 5.637 1.00 0.00 H new ATOM 0 HG2 MET A 36 12.937 13.185 3.788 1.00 0.00 H new ATOM 0 HG3 MET A 36 12.015 11.700 3.652 1.00 0.00 H new ATOM 0 HE1 MET A 36 10.647 11.411 0.686 1.00 0.00 H new ATOM 0 HE2 MET A 36 10.227 11.237 2.407 1.00 0.00 H new ATOM 0 HE3 MET A 36 9.277 12.323 1.364 1.00 0.00 H new ATOM 555 N ALA A 37 8.340 11.735 6.806 1.00 0.00 N ATOM 556 CA ALA A 37 7.865 11.709 8.184 1.00 0.00 C ATOM 557 C ALA A 37 7.820 10.284 8.723 1.00 0.00 C ATOM 558 O ALA A 37 7.181 9.410 8.138 1.00 0.00 O ATOM 559 CB ALA A 37 6.492 12.357 8.282 1.00 0.00 C ATOM 0 H ALA A 37 7.743 11.238 6.145 1.00 0.00 H new ATOM 0 HA ALA A 37 8.567 12.278 8.794 1.00 0.00 H new ATOM 0 HB1 ALA A 37 6.150 12.330 9.317 1.00 0.00 H new ATOM 0 HB2 ALA A 37 6.554 13.392 7.947 1.00 0.00 H new ATOM 0 HB3 ALA A 37 5.787 11.813 7.653 1.00 0.00 H new ATOM 565 N GLN A 38 8.502 10.056 9.841 1.00 0.00 N ATOM 566 CA GLN A 38 8.540 8.735 10.457 1.00 0.00 C ATOM 567 C GLN A 38 7.205 8.403 11.116 1.00 0.00 C ATOM 568 O GLN A 38 6.696 9.174 11.931 1.00 0.00 O ATOM 569 CB GLN A 38 9.665 8.663 11.491 1.00 0.00 C ATOM 570 CG GLN A 38 9.729 7.335 12.228 1.00 0.00 C ATOM 571 CD GLN A 38 10.620 6.324 11.534 1.00 0.00 C ATOM 572 OE1 GLN A 38 10.358 5.925 10.399 1.00 0.00 O ATOM 573 NE2 GLN A 38 11.682 5.905 12.213 1.00 0.00 N ATOM 0 H GLN A 38 9.036 10.769 10.338 1.00 0.00 H new ATOM 0 HA GLN A 38 8.730 8.002 9.673 1.00 0.00 H new ATOM 0 HB2 GLN A 38 10.618 8.838 10.992 1.00 0.00 H new ATOM 0 HB3 GLN A 38 9.533 9.466 12.216 1.00 0.00 H new ATOM 0 HG2 GLN A 38 10.097 7.503 13.240 1.00 0.00 H new ATOM 0 HG3 GLN A 38 8.723 6.925 12.318 1.00 0.00 H new ATOM 0 HE21 GLN A 38 11.861 6.262 13.151 1.00 0.00 H new ATOM 0 HE22 GLN A 38 12.319 5.226 11.796 1.00 0.00 H new ATOM 582 N ILE A 39 6.644 7.253 10.759 1.00 0.00 N ATOM 583 CA ILE A 39 5.369 6.821 11.317 1.00 0.00 C ATOM 584 C ILE A 39 5.576 5.846 12.471 1.00 0.00 C ATOM 585 O ILE A 39 6.564 5.113 12.508 1.00 0.00 O ATOM 586 CB ILE A 39 4.484 6.152 10.248 1.00 0.00 C ATOM 587 CG1 ILE A 39 4.296 7.087 9.052 1.00 0.00 C ATOM 588 CG2 ILE A 39 3.138 5.764 10.841 1.00 0.00 C ATOM 589 CD1 ILE A 39 3.369 8.249 9.333 1.00 0.00 C ATOM 0 H ILE A 39 7.052 6.604 10.086 1.00 0.00 H new ATOM 0 HA ILE A 39 4.867 7.716 11.685 1.00 0.00 H new ATOM 0 HB ILE A 39 4.981 5.246 9.902 1.00 0.00 H new ATOM 0 HG12 ILE A 39 5.268 7.474 8.747 1.00 0.00 H new ATOM 0 HG13 ILE A 39 3.903 6.514 8.212 1.00 0.00 H new ATOM 0 HG21 ILE A 39 2.524 5.293 10.073 1.00 0.00 H new ATOM 0 HG22 ILE A 39 3.291 5.065 11.663 1.00 0.00 H new ATOM 0 HG23 ILE A 39 2.633 6.656 11.212 1.00 0.00 H new ATOM 0 HD11 ILE A 39 3.283 8.870 8.441 1.00 0.00 H new ATOM 0 HD12 ILE A 39 2.385 7.871 9.608 1.00 0.00 H new ATOM 0 HD13 ILE A 39 3.771 8.845 10.152 1.00 0.00 H new ATOM 601 N ALA A 40 4.637 5.842 13.411 1.00 0.00 N ATOM 602 CA ALA A 40 4.715 4.955 14.565 1.00 0.00 C ATOM 603 C ALA A 40 3.833 3.726 14.373 1.00 0.00 C ATOM 604 O ALA A 40 2.611 3.836 14.273 1.00 0.00 O ATOM 605 CB ALA A 40 4.317 5.700 15.831 1.00 0.00 C ATOM 0 H ALA A 40 3.813 6.443 13.396 1.00 0.00 H new ATOM 0 HA ALA A 40 5.747 4.618 14.664 1.00 0.00 H new ATOM 0 HB1 ALA A 40 4.380 5.026 16.685 1.00 0.00 H new ATOM 0 HB2 ALA A 40 4.991 6.543 15.984 1.00 0.00 H new ATOM 0 HB3 ALA A 40 3.295 6.066 15.732 1.00 0.00 H new ATOM 611 N TYR A 41 4.461 2.556 14.320 1.00 0.00 N ATOM 612 CA TYR A 41 3.733 1.306 14.136 1.00 0.00 C ATOM 613 C TYR A 41 3.611 0.548 15.454 1.00 0.00 C ATOM 614 O TYR A 41 4.578 -0.042 15.936 1.00 0.00 O ATOM 615 CB TYR A 41 4.434 0.432 13.095 1.00 0.00 C ATOM 616 CG TYR A 41 3.602 -0.741 12.630 1.00 0.00 C ATOM 617 CD1 TYR A 41 2.392 -0.544 11.976 1.00 0.00 C ATOM 618 CD2 TYR A 41 4.025 -2.047 12.845 1.00 0.00 C ATOM 619 CE1 TYR A 41 1.627 -1.612 11.550 1.00 0.00 C ATOM 620 CE2 TYR A 41 3.267 -3.122 12.421 1.00 0.00 C ATOM 621 CZ TYR A 41 2.070 -2.900 11.774 1.00 0.00 C ATOM 622 OH TYR A 41 1.312 -3.967 11.351 1.00 0.00 O ATOM 0 H TYR A 41 5.472 2.447 14.402 1.00 0.00 H new ATOM 0 HA TYR A 41 2.731 1.547 13.782 1.00 0.00 H new ATOM 0 HB2 TYR A 41 4.694 1.046 12.233 1.00 0.00 H new ATOM 0 HB3 TYR A 41 5.368 0.060 13.515 1.00 0.00 H new ATOM 0 HD1 TYR A 41 2.043 0.463 11.798 1.00 0.00 H new ATOM 0 HD2 TYR A 41 4.962 -2.225 13.352 1.00 0.00 H new ATOM 0 HE1 TYR A 41 0.688 -1.441 11.045 1.00 0.00 H new ATOM 0 HE2 TYR A 41 3.611 -4.131 12.596 1.00 0.00 H new ATOM 0 HH TYR A 41 0.502 -4.030 11.899 1.00 0.00 H new ATOM 632 N SER A 42 2.414 0.569 16.033 1.00 0.00 N ATOM 633 CA SER A 42 2.164 -0.114 17.297 1.00 0.00 C ATOM 634 C SER A 42 1.227 -1.301 17.097 1.00 0.00 C ATOM 635 O SER A 42 0.371 -1.579 17.936 1.00 0.00 O ATOM 636 CB SER A 42 1.564 0.858 18.315 1.00 0.00 C ATOM 637 OG SER A 42 2.573 1.649 18.921 1.00 0.00 O ATOM 0 H SER A 42 1.603 1.052 15.647 1.00 0.00 H new ATOM 0 HA SER A 42 3.116 -0.485 17.676 1.00 0.00 H new ATOM 0 HB2 SER A 42 0.838 1.504 17.821 1.00 0.00 H new ATOM 0 HB3 SER A 42 1.025 0.300 19.081 1.00 0.00 H new ATOM 0 HG SER A 42 2.164 2.263 19.566 1.00 0.00 H new ATOM 643 N GLY A 43 1.397 -1.999 15.978 1.00 0.00 N ATOM 644 CA GLY A 43 0.560 -3.149 15.687 1.00 0.00 C ATOM 645 C GLY A 43 -0.390 -2.897 14.533 1.00 0.00 C ATOM 646 O GLY A 43 0.018 -2.906 13.372 1.00 0.00 O ATOM 0 H GLY A 43 2.099 -1.789 15.268 1.00 0.00 H new ATOM 0 HA2 GLY A 43 1.193 -4.005 15.452 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -0.014 -3.411 16.576 1.00 0.00 H new ATOM 650 N ASN A 44 -1.660 -2.674 14.852 1.00 0.00 N ATOM 651 CA ASN A 44 -2.671 -2.421 13.832 1.00 0.00 C ATOM 652 C ASN A 44 -2.173 -1.400 12.813 1.00 0.00 C ATOM 653 O ASN A 44 -1.305 -0.579 13.113 1.00 0.00 O ATOM 654 CB ASN A 44 -3.965 -1.923 14.479 1.00 0.00 C ATOM 655 CG ASN A 44 -3.748 -0.686 15.328 1.00 0.00 C ATOM 656 OD1 ASN A 44 -2.876 0.134 15.040 1.00 0.00 O ATOM 657 ND2 ASN A 44 -4.543 -0.545 16.382 1.00 0.00 N ATOM 0 H ASN A 44 -2.014 -2.663 15.809 1.00 0.00 H new ATOM 0 HA ASN A 44 -2.870 -3.359 13.313 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -4.696 -1.703 13.701 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -4.387 -2.715 15.097 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -4.444 0.268 16.990 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -5.253 -1.249 16.583 1.00 0.00 H new ATOM 664 N THR A 45 -2.729 -1.455 11.607 1.00 0.00 N ATOM 665 CA THR A 45 -2.342 -0.536 10.544 1.00 0.00 C ATOM 666 C THR A 45 -3.155 0.751 10.607 1.00 0.00 C ATOM 667 O THR A 45 -2.723 1.794 10.117 1.00 0.00 O ATOM 668 CB THR A 45 -2.522 -1.177 9.155 1.00 0.00 C ATOM 669 OG1 THR A 45 -3.892 -1.544 8.958 1.00 0.00 O ATOM 670 CG2 THR A 45 -1.637 -2.405 9.006 1.00 0.00 C ATOM 0 H THR A 45 -3.449 -2.127 11.342 1.00 0.00 H new ATOM 0 HA THR A 45 -1.288 -0.304 10.695 1.00 0.00 H new ATOM 0 HB THR A 45 -2.230 -0.445 8.402 1.00 0.00 H new ATOM 0 HG1 THR A 45 -3.998 -1.949 8.072 1.00 0.00 H new ATOM 0 HG21 THR A 45 -1.782 -2.840 8.017 1.00 0.00 H new ATOM 0 HG22 THR A 45 -0.593 -2.118 9.127 1.00 0.00 H new ATOM 0 HG23 THR A 45 -1.902 -3.139 9.767 1.00 0.00 H new ATOM 678 N SER A 46 -4.336 0.671 11.212 1.00 0.00 N ATOM 679 CA SER A 46 -5.212 1.830 11.336 1.00 0.00 C ATOM 680 C SER A 46 -4.398 3.110 11.506 1.00 0.00 C ATOM 681 O SER A 46 -4.725 4.147 10.930 1.00 0.00 O ATOM 682 CB SER A 46 -6.160 1.655 12.524 1.00 0.00 C ATOM 683 OG SER A 46 -7.335 2.431 12.357 1.00 0.00 O ATOM 0 H SER A 46 -4.708 -0.185 11.624 1.00 0.00 H new ATOM 0 HA SER A 46 -5.798 1.911 10.421 1.00 0.00 H new ATOM 0 HB2 SER A 46 -6.427 0.603 12.629 1.00 0.00 H new ATOM 0 HB3 SER A 46 -5.654 1.949 13.444 1.00 0.00 H new ATOM 0 HG SER A 46 -7.925 2.301 13.128 1.00 0.00 H new ATOM 689 N ASN A 47 -3.337 3.028 12.301 1.00 0.00 N ATOM 690 CA ASN A 47 -2.476 4.179 12.548 1.00 0.00 C ATOM 691 C ASN A 47 -1.924 4.737 11.239 1.00 0.00 C ATOM 692 O ASN A 47 -1.974 5.943 10.996 1.00 0.00 O ATOM 693 CB ASN A 47 -1.322 3.790 13.475 1.00 0.00 C ATOM 694 CG ASN A 47 -0.724 4.988 14.187 1.00 0.00 C ATOM 695 OD1 ASN A 47 -0.064 5.857 13.431 1.00 0.00 O flip ATOM 696 ND2 ASN A 47 -0.854 5.130 15.403 1.00 0.00 N flip ATOM 0 H ASN A 47 -3.052 2.177 12.785 1.00 0.00 H new ATOM 0 HA ASN A 47 -3.075 4.952 13.029 1.00 0.00 H new ATOM 0 HB2 ASN A 47 -1.679 3.073 14.214 1.00 0.00 H new ATOM 0 HB3 ASN A 47 -0.546 3.291 12.895 1.00 0.00 H new ATOM 0 HD21 ASN A 47 -1.370 4.437 15.945 1.00 0.00 H new ATOM 0 HD22 ASN A 47 -0.446 5.941 15.868 1.00 0.00 H new ATOM 703 N LEU A 48 -1.400 3.851 10.399 1.00 0.00 N ATOM 704 CA LEU A 48 -0.840 4.254 9.114 1.00 0.00 C ATOM 705 C LEU A 48 -1.717 5.306 8.444 1.00 0.00 C ATOM 706 O LEU A 48 -1.244 6.384 8.083 1.00 0.00 O ATOM 707 CB LEU A 48 -0.691 3.038 8.197 1.00 0.00 C ATOM 708 CG LEU A 48 0.578 2.206 8.386 1.00 0.00 C ATOM 709 CD1 LEU A 48 1.806 3.006 7.979 1.00 0.00 C ATOM 710 CD2 LEU A 48 0.698 1.737 9.829 1.00 0.00 C ATOM 0 H LEU A 48 -1.351 2.849 10.585 1.00 0.00 H new ATOM 0 HA LEU A 48 0.143 4.689 9.294 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -1.553 2.388 8.346 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -0.726 3.381 7.163 1.00 0.00 H new ATOM 0 HG LEU A 48 0.513 1.328 7.744 1.00 0.00 H new ATOM 0 HD11 LEU A 48 2.700 2.398 8.120 1.00 0.00 H new ATOM 0 HD12 LEU A 48 1.723 3.291 6.930 1.00 0.00 H new ATOM 0 HD13 LEU A 48 1.876 3.903 8.594 1.00 0.00 H new ATOM 0 HD21 LEU A 48 1.607 1.146 9.945 1.00 0.00 H new ATOM 0 HD22 LEU A 48 0.740 2.602 10.490 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -0.167 1.126 10.086 1.00 0.00 H new ATOM 722 N SER A 49 -2.997 4.987 8.282 1.00 0.00 N ATOM 723 CA SER A 49 -3.940 5.905 7.654 1.00 0.00 C ATOM 724 C SER A 49 -4.087 7.181 8.478 1.00 0.00 C ATOM 725 O SER A 49 -3.966 8.288 7.954 1.00 0.00 O ATOM 726 CB SER A 49 -5.304 5.232 7.486 1.00 0.00 C ATOM 727 OG SER A 49 -6.176 6.035 6.709 1.00 0.00 O ATOM 0 H SER A 49 -3.405 4.100 8.577 1.00 0.00 H new ATOM 0 HA SER A 49 -3.551 6.171 6.671 1.00 0.00 H new ATOM 0 HB2 SER A 49 -5.177 4.260 7.009 1.00 0.00 H new ATOM 0 HB3 SER A 49 -5.747 5.051 8.465 1.00 0.00 H new ATOM 0 HG SER A 49 -6.364 5.585 5.859 1.00 0.00 H new ATOM 733 N TYR A 50 -4.350 7.016 9.769 1.00 0.00 N ATOM 734 CA TYR A 50 -4.517 8.153 10.666 1.00 0.00 C ATOM 735 C TYR A 50 -3.539 9.271 10.316 1.00 0.00 C ATOM 736 O TYR A 50 -3.929 10.431 10.176 1.00 0.00 O ATOM 737 CB TYR A 50 -4.312 7.718 12.118 1.00 0.00 C ATOM 738 CG TYR A 50 -3.852 8.836 13.026 1.00 0.00 C ATOM 739 CD1 TYR A 50 -2.514 9.208 13.079 1.00 0.00 C ATOM 740 CD2 TYR A 50 -4.753 9.520 13.832 1.00 0.00 C ATOM 741 CE1 TYR A 50 -2.088 10.228 13.907 1.00 0.00 C ATOM 742 CE2 TYR A 50 -4.337 10.543 14.662 1.00 0.00 C ATOM 743 CZ TYR A 50 -3.003 10.893 14.696 1.00 0.00 C ATOM 744 OH TYR A 50 -2.584 11.910 15.523 1.00 0.00 O ATOM 0 H TYR A 50 -4.452 6.106 10.218 1.00 0.00 H new ATOM 0 HA TYR A 50 -5.532 8.532 10.547 1.00 0.00 H new ATOM 0 HB2 TYR A 50 -5.247 7.311 12.502 1.00 0.00 H new ATOM 0 HB3 TYR A 50 -3.578 6.913 12.147 1.00 0.00 H new ATOM 0 HD1 TYR A 50 -1.795 8.690 12.462 1.00 0.00 H new ATOM 0 HD2 TYR A 50 -5.798 9.247 13.809 1.00 0.00 H new ATOM 0 HE1 TYR A 50 -1.044 10.503 13.936 1.00 0.00 H new ATOM 0 HE2 TYR A 50 -5.052 11.066 15.280 1.00 0.00 H new ATOM 0 HH TYR A 50 -3.353 12.274 16.009 1.00 0.00 H new ATOM 754 N HIS A 51 -2.267 8.913 10.176 1.00 0.00 N ATOM 755 CA HIS A 51 -1.232 9.885 9.840 1.00 0.00 C ATOM 756 C HIS A 51 -1.652 10.736 8.645 1.00 0.00 C ATOM 757 O HIS A 51 -1.540 11.962 8.673 1.00 0.00 O ATOM 758 CB HIS A 51 0.087 9.173 9.536 1.00 0.00 C ATOM 759 CG HIS A 51 1.077 10.031 8.811 1.00 0.00 C ATOM 760 ND1 HIS A 51 1.901 10.934 9.450 1.00 0.00 N ATOM 761 CD2 HIS A 51 1.375 10.119 7.493 1.00 0.00 C ATOM 762 CE1 HIS A 51 2.661 11.541 8.556 1.00 0.00 C ATOM 763 NE2 HIS A 51 2.362 11.064 7.361 1.00 0.00 N ATOM 0 H HIS A 51 -1.928 7.958 10.290 1.00 0.00 H new ATOM 0 HA HIS A 51 -1.092 10.541 10.699 1.00 0.00 H new ATOM 0 HB2 HIS A 51 0.530 8.832 10.472 1.00 0.00 H new ATOM 0 HB3 HIS A 51 -0.118 8.285 8.938 1.00 0.00 H new ATOM 0 HD1 HIS A 51 1.920 11.106 10.455 1.00 0.00 H new ATOM 0 HD2 HIS A 51 0.921 9.551 6.694 1.00 0.00 H new ATOM 0 HE1 HIS A 51 3.401 12.299 8.766 1.00 0.00 H new ATOM 771 N LEU A 52 -2.134 10.077 7.598 1.00 0.00 N ATOM 772 CA LEU A 52 -2.571 10.773 6.392 1.00 0.00 C ATOM 773 C LEU A 52 -3.864 11.541 6.644 1.00 0.00 C ATOM 774 O LEU A 52 -3.939 12.745 6.400 1.00 0.00 O ATOM 775 CB LEU A 52 -2.771 9.776 5.248 1.00 0.00 C ATOM 776 CG LEU A 52 -1.639 8.772 5.027 1.00 0.00 C ATOM 777 CD1 LEU A 52 -2.184 7.468 4.466 1.00 0.00 C ATOM 778 CD2 LEU A 52 -0.583 9.355 4.098 1.00 0.00 C ATOM 0 H LEU A 52 -2.232 9.063 7.559 1.00 0.00 H new ATOM 0 HA LEU A 52 -1.795 11.486 6.113 1.00 0.00 H new ATOM 0 HB2 LEU A 52 -3.691 9.221 5.433 1.00 0.00 H new ATOM 0 HB3 LEU A 52 -2.917 10.337 4.325 1.00 0.00 H new ATOM 0 HG LEU A 52 -1.172 8.562 5.989 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -1.364 6.766 4.315 1.00 0.00 H new ATOM 0 HD12 LEU A 52 -2.902 7.042 5.167 1.00 0.00 H new ATOM 0 HD13 LEU A 52 -2.677 7.660 3.513 1.00 0.00 H new ATOM 0 HD21 LEU A 52 0.215 8.627 3.952 1.00 0.00 H new ATOM 0 HD22 LEU A 52 -1.037 9.594 3.136 1.00 0.00 H new ATOM 0 HD23 LEU A 52 -0.170 10.262 4.540 1.00 0.00 H new ATOM 790 N GLU A 53 -4.879 10.836 7.135 1.00 0.00 N ATOM 791 CA GLU A 53 -6.168 11.453 7.422 1.00 0.00 C ATOM 792 C GLU A 53 -5.984 12.818 8.080 1.00 0.00 C ATOM 793 O GLU A 53 -6.863 13.678 8.009 1.00 0.00 O ATOM 794 CB GLU A 53 -7.003 10.546 8.328 1.00 0.00 C ATOM 795 CG GLU A 53 -8.296 11.186 8.805 1.00 0.00 C ATOM 796 CD GLU A 53 -9.208 11.582 7.660 1.00 0.00 C ATOM 797 OE1 GLU A 53 -8.758 12.343 6.779 1.00 0.00 O ATOM 798 OE2 GLU A 53 -10.372 11.130 7.646 1.00 0.00 O ATOM 0 H GLU A 53 -4.833 9.838 7.342 1.00 0.00 H new ATOM 0 HA GLU A 53 -6.693 11.592 6.477 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -7.239 9.628 7.791 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -6.406 10.264 9.195 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -8.822 10.490 9.459 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -8.062 12.069 9.400 1.00 0.00 H new ATOM 805 N LYS A 54 -4.836 13.009 8.720 1.00 0.00 N ATOM 806 CA LYS A 54 -4.535 14.268 9.391 1.00 0.00 C ATOM 807 C LYS A 54 -3.528 15.085 8.587 1.00 0.00 C ATOM 808 O LYS A 54 -3.675 16.298 8.441 1.00 0.00 O ATOM 809 CB LYS A 54 -3.987 14.003 10.795 1.00 0.00 C ATOM 810 CG LYS A 54 -5.069 13.815 11.845 1.00 0.00 C ATOM 811 CD LYS A 54 -5.871 12.548 11.597 1.00 0.00 C ATOM 812 CE LYS A 54 -6.796 12.237 12.764 1.00 0.00 C ATOM 813 NZ LYS A 54 -7.732 11.123 12.449 1.00 0.00 N ATOM 0 H LYS A 54 -4.098 12.308 8.788 1.00 0.00 H new ATOM 0 HA LYS A 54 -5.460 14.839 9.470 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -3.359 13.112 10.769 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -3.347 14.835 11.089 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -4.614 13.771 12.834 1.00 0.00 H new ATOM 0 HG3 LYS A 54 -5.737 14.677 11.839 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -6.458 12.660 10.686 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -5.191 11.711 11.437 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -6.201 11.975 13.639 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -7.367 13.129 13.022 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -8.345 10.942 13.269 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -8.318 11.383 11.630 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -7.188 10.265 12.227 1.00 0.00 H new ATOM 827 N ASN A 55 -2.506 14.412 8.068 1.00 0.00 N ATOM 828 CA ASN A 55 -1.476 15.077 7.278 1.00 0.00 C ATOM 829 C ASN A 55 -1.922 15.238 5.828 1.00 0.00 C ATOM 830 O ASN A 55 -2.202 16.347 5.373 1.00 0.00 O ATOM 831 CB ASN A 55 -0.169 14.284 7.337 1.00 0.00 C ATOM 832 CG ASN A 55 0.603 14.535 8.618 1.00 0.00 C ATOM 833 OD1 ASN A 55 1.352 15.507 8.724 1.00 0.00 O ATOM 834 ND2 ASN A 55 0.423 13.658 9.598 1.00 0.00 N ATOM 0 H ASN A 55 -2.369 13.407 8.180 1.00 0.00 H new ATOM 0 HA ASN A 55 -1.311 16.068 7.700 1.00 0.00 H new ATOM 0 HB2 ASN A 55 -0.389 13.220 7.251 1.00 0.00 H new ATOM 0 HB3 ASN A 55 0.453 14.551 6.483 1.00 0.00 H new ATOM 0 HD21 ASN A 55 0.915 13.775 10.484 1.00 0.00 H new ATOM 0 HD22 ASN A 55 -0.208 12.867 9.465 1.00 0.00 H new ATOM 841 N HIS A 56 -1.986 14.122 5.107 1.00 0.00 N ATOM 842 CA HIS A 56 -2.399 14.139 3.708 1.00 0.00 C ATOM 843 C HIS A 56 -3.866 13.743 3.570 1.00 0.00 C ATOM 844 O HIS A 56 -4.224 12.566 3.617 1.00 0.00 O ATOM 845 CB HIS A 56 -1.524 13.194 2.885 1.00 0.00 C ATOM 846 CG HIS A 56 -0.063 13.311 3.192 1.00 0.00 C ATOM 847 ND1 HIS A 56 0.706 12.665 4.099 1.00 0.00 N flip ATOM 848 CD2 HIS A 56 0.778 14.179 2.528 1.00 0.00 C flip ATOM 849 CE1 HIS A 56 1.985 13.148 3.967 1.00 0.00 C flip ATOM 850 NE2 HIS A 56 2.001 14.060 3.012 1.00 0.00 N flip ATOM 0 H HIS A 56 -1.757 13.196 5.468 1.00 0.00 H new ATOM 0 HA HIS A 56 -2.278 15.155 3.331 1.00 0.00 H new ATOM 0 HB2 HIS A 56 -1.844 12.167 3.064 1.00 0.00 H new ATOM 0 HB3 HIS A 56 -1.682 13.396 1.826 1.00 0.00 H new ATOM 0 HD2 HIS A 56 0.483 14.851 1.736 1.00 0.00 H new ATOM 0 HE1 HIS A 56 2.838 12.833 4.549 1.00 0.00 H new ATOM 0 HE2 HIS A 56 2.819 14.584 2.701 1.00 0.00 H new ATOM 858 N PRO A 57 -4.738 14.748 3.397 1.00 0.00 N ATOM 859 CA PRO A 57 -6.179 14.529 3.249 1.00 0.00 C ATOM 860 C PRO A 57 -6.532 13.865 1.923 1.00 0.00 C ATOM 861 O PRO A 57 -7.321 12.922 1.881 1.00 0.00 O ATOM 862 CB PRO A 57 -6.761 15.944 3.310 1.00 0.00 C ATOM 863 CG PRO A 57 -5.651 16.829 2.860 1.00 0.00 C ATOM 864 CD PRO A 57 -4.382 16.175 3.332 1.00 0.00 C ATOM 0 HA PRO A 57 -6.570 13.859 4.015 1.00 0.00 H new ATOM 0 HB2 PRO A 57 -7.633 16.042 2.663 1.00 0.00 H new ATOM 0 HB3 PRO A 57 -7.084 16.196 4.320 1.00 0.00 H new ATOM 0 HG2 PRO A 57 -5.654 16.938 1.775 1.00 0.00 H new ATOM 0 HG3 PRO A 57 -5.754 17.829 3.281 1.00 0.00 H new ATOM 0 HD2 PRO A 57 -3.557 16.352 2.641 1.00 0.00 H new ATOM 0 HD3 PRO A 57 -4.071 16.556 4.305 1.00 0.00 H new ATOM 872 N GLU A 58 -5.941 14.363 0.841 1.00 0.00 N ATOM 873 CA GLU A 58 -6.194 13.817 -0.487 1.00 0.00 C ATOM 874 C GLU A 58 -5.720 12.370 -0.579 1.00 0.00 C ATOM 875 O GLU A 58 -6.371 11.532 -1.202 1.00 0.00 O ATOM 876 CB GLU A 58 -5.495 14.663 -1.553 1.00 0.00 C ATOM 877 CG GLU A 58 -3.978 14.581 -1.496 1.00 0.00 C ATOM 878 CD GLU A 58 -3.394 15.370 -0.340 1.00 0.00 C ATOM 879 OE1 GLU A 58 -4.019 16.369 0.074 1.00 0.00 O ATOM 880 OE2 GLU A 58 -2.312 14.987 0.152 1.00 0.00 O ATOM 0 H GLU A 58 -5.284 15.143 0.858 1.00 0.00 H new ATOM 0 HA GLU A 58 -7.269 13.841 -0.663 1.00 0.00 H new ATOM 0 HB2 GLU A 58 -5.831 14.341 -2.539 1.00 0.00 H new ATOM 0 HB3 GLU A 58 -5.799 15.703 -1.437 1.00 0.00 H new ATOM 0 HG2 GLU A 58 -3.677 13.537 -1.407 1.00 0.00 H new ATOM 0 HG3 GLU A 58 -3.562 14.954 -2.432 1.00 0.00 H new ATOM 887 N GLU A 59 -4.582 12.085 0.045 1.00 0.00 N ATOM 888 CA GLU A 59 -4.020 10.739 0.032 1.00 0.00 C ATOM 889 C GLU A 59 -4.876 9.784 0.860 1.00 0.00 C ATOM 890 O GLU A 59 -5.143 8.656 0.447 1.00 0.00 O ATOM 891 CB GLU A 59 -2.588 10.755 0.570 1.00 0.00 C ATOM 892 CG GLU A 59 -1.536 10.971 -0.505 1.00 0.00 C ATOM 893 CD GLU A 59 -1.344 9.751 -1.386 1.00 0.00 C ATOM 894 OE1 GLU A 59 -2.279 9.411 -2.141 1.00 0.00 O ATOM 895 OE2 GLU A 59 -0.258 9.138 -1.320 1.00 0.00 O ATOM 0 H GLU A 59 -4.031 12.767 0.566 1.00 0.00 H new ATOM 0 HA GLU A 59 -4.009 10.388 -1.000 1.00 0.00 H new ATOM 0 HB2 GLU A 59 -2.499 11.543 1.318 1.00 0.00 H new ATOM 0 HB3 GLU A 59 -2.389 9.811 1.077 1.00 0.00 H new ATOM 0 HG2 GLU A 59 -1.824 11.820 -1.124 1.00 0.00 H new ATOM 0 HG3 GLU A 59 -0.587 11.227 -0.034 1.00 0.00 H new ATOM 902 N PHE A 60 -5.301 10.245 2.032 1.00 0.00 N ATOM 903 CA PHE A 60 -6.125 9.433 2.919 1.00 0.00 C ATOM 904 C PHE A 60 -7.341 8.883 2.181 1.00 0.00 C ATOM 905 O PHE A 60 -7.579 7.675 2.168 1.00 0.00 O ATOM 906 CB PHE A 60 -6.577 10.257 4.127 1.00 0.00 C ATOM 907 CG PHE A 60 -7.733 9.649 4.868 1.00 0.00 C ATOM 908 CD1 PHE A 60 -7.546 8.546 5.686 1.00 0.00 C ATOM 909 CD2 PHE A 60 -9.007 10.182 4.749 1.00 0.00 C ATOM 910 CE1 PHE A 60 -8.608 7.985 6.368 1.00 0.00 C ATOM 911 CE2 PHE A 60 -10.073 9.624 5.430 1.00 0.00 C ATOM 912 CZ PHE A 60 -9.873 8.525 6.242 1.00 0.00 C ATOM 0 H PHE A 60 -5.088 11.176 2.389 1.00 0.00 H new ATOM 0 HA PHE A 60 -5.522 8.593 3.265 1.00 0.00 H new ATOM 0 HB2 PHE A 60 -5.737 10.373 4.812 1.00 0.00 H new ATOM 0 HB3 PHE A 60 -6.856 11.256 3.792 1.00 0.00 H new ATOM 0 HD1 PHE A 60 -6.559 8.120 5.791 1.00 0.00 H new ATOM 0 HD2 PHE A 60 -9.169 11.043 4.117 1.00 0.00 H new ATOM 0 HE1 PHE A 60 -8.449 7.124 7.000 1.00 0.00 H new ATOM 0 HE2 PHE A 60 -11.061 10.047 5.327 1.00 0.00 H new ATOM 0 HZ PHE A 60 -10.704 8.089 6.777 1.00 0.00 H new ATOM 922 N CYS A 61 -8.108 9.778 1.567 1.00 0.00 N ATOM 923 CA CYS A 61 -9.301 9.383 0.827 1.00 0.00 C ATOM 924 C CYS A 61 -8.971 8.308 -0.203 1.00 0.00 C ATOM 925 O CYS A 61 -9.505 7.201 -0.150 1.00 0.00 O ATOM 926 CB CYS A 61 -9.922 10.597 0.134 1.00 0.00 C ATOM 927 SG CYS A 61 -11.569 10.296 -0.548 1.00 0.00 S ATOM 0 H CYS A 61 -7.925 10.781 1.567 1.00 0.00 H new ATOM 0 HA CYS A 61 -10.019 8.972 1.537 1.00 0.00 H new ATOM 0 HB2 CYS A 61 -9.981 11.419 0.848 1.00 0.00 H new ATOM 0 HB3 CYS A 61 -9.261 10.920 -0.670 1.00 0.00 H new ATOM 0 HG CYS A 61 -12.011 11.381 -1.111 1.00 0.00 H new ATOM 933 N GLU A 62 -8.090 8.644 -1.140 1.00 0.00 N ATOM 934 CA GLU A 62 -7.691 7.707 -2.184 1.00 0.00 C ATOM 935 C GLU A 62 -7.516 6.302 -1.616 1.00 0.00 C ATOM 936 O GLU A 62 -7.784 5.309 -2.293 1.00 0.00 O ATOM 937 CB GLU A 62 -6.390 8.168 -2.844 1.00 0.00 C ATOM 938 CG GLU A 62 -6.545 9.427 -3.681 1.00 0.00 C ATOM 939 CD GLU A 62 -7.040 9.137 -5.084 1.00 0.00 C ATOM 940 OE1 GLU A 62 -8.268 9.007 -5.265 1.00 0.00 O ATOM 941 OE2 GLU A 62 -6.198 9.042 -6.002 1.00 0.00 O ATOM 0 H GLU A 62 -7.639 9.557 -1.198 1.00 0.00 H new ATOM 0 HA GLU A 62 -8.481 7.681 -2.934 1.00 0.00 H new ATOM 0 HB2 GLU A 62 -5.643 8.346 -2.070 1.00 0.00 H new ATOM 0 HB3 GLU A 62 -6.009 7.366 -3.476 1.00 0.00 H new ATOM 0 HG2 GLU A 62 -7.242 10.104 -3.187 1.00 0.00 H new ATOM 0 HG3 GLU A 62 -5.586 9.942 -3.737 1.00 0.00 H new ATOM 948 N PHE A 63 -7.065 6.226 -0.368 1.00 0.00 N ATOM 949 CA PHE A 63 -6.852 4.943 0.291 1.00 0.00 C ATOM 950 C PHE A 63 -8.144 4.438 0.928 1.00 0.00 C ATOM 951 O PHE A 63 -8.397 3.234 0.975 1.00 0.00 O ATOM 952 CB PHE A 63 -5.761 5.068 1.356 1.00 0.00 C ATOM 953 CG PHE A 63 -5.818 3.992 2.403 1.00 0.00 C ATOM 954 CD1 PHE A 63 -5.460 2.689 2.096 1.00 0.00 C ATOM 955 CD2 PHE A 63 -6.230 4.283 3.693 1.00 0.00 C ATOM 956 CE1 PHE A 63 -5.513 1.697 3.056 1.00 0.00 C ATOM 957 CE2 PHE A 63 -6.285 3.295 4.658 1.00 0.00 C ATOM 958 CZ PHE A 63 -5.924 2.000 4.339 1.00 0.00 C ATOM 0 H PHE A 63 -6.840 7.038 0.207 1.00 0.00 H new ATOM 0 HA PHE A 63 -6.533 4.224 -0.463 1.00 0.00 H new ATOM 0 HB2 PHE A 63 -4.786 5.040 0.870 1.00 0.00 H new ATOM 0 HB3 PHE A 63 -5.848 6.040 1.841 1.00 0.00 H new ATOM 0 HD1 PHE A 63 -5.136 2.446 1.095 1.00 0.00 H new ATOM 0 HD2 PHE A 63 -6.512 5.294 3.948 1.00 0.00 H new ATOM 0 HE1 PHE A 63 -5.233 0.685 2.803 1.00 0.00 H new ATOM 0 HE2 PHE A 63 -6.610 3.535 5.660 1.00 0.00 H new ATOM 0 HZ PHE A 63 -5.963 1.226 5.092 1.00 0.00 H new ATOM 968 N VAL A 64 -8.959 5.368 1.417 1.00 0.00 N ATOM 969 CA VAL A 64 -10.225 5.018 2.050 1.00 0.00 C ATOM 970 C VAL A 64 -11.385 5.155 1.071 1.00 0.00 C ATOM 971 O VAL A 64 -12.412 5.755 1.389 1.00 0.00 O ATOM 972 CB VAL A 64 -10.499 5.902 3.282 1.00 0.00 C ATOM 973 CG1 VAL A 64 -11.604 5.299 4.136 1.00 0.00 C ATOM 974 CG2 VAL A 64 -9.227 6.091 4.095 1.00 0.00 C ATOM 0 H VAL A 64 -8.765 6.369 1.387 1.00 0.00 H new ATOM 0 HA VAL A 64 -10.144 3.979 2.369 1.00 0.00 H new ATOM 0 HB VAL A 64 -10.832 6.882 2.939 1.00 0.00 H new ATOM 0 HG11 VAL A 64 -11.784 5.937 5.002 1.00 0.00 H new ATOM 0 HG12 VAL A 64 -12.518 5.221 3.547 1.00 0.00 H new ATOM 0 HG13 VAL A 64 -11.303 4.307 4.473 1.00 0.00 H new ATOM 0 HG21 VAL A 64 -9.439 6.718 4.961 1.00 0.00 H new ATOM 0 HG22 VAL A 64 -8.862 5.120 4.430 1.00 0.00 H new ATOM 0 HG23 VAL A 64 -8.468 6.571 3.477 1.00 0.00 H new