USER MOD reduce.3.24.130724 H: found=0, std=0, add=331, rem=0, adj=13 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 50 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.1: A 32 CYS SG : rot 93:sc= -1.46! USER MOD Set 2.2: A 35 CYS SG : rot -49:sc= -0.38 USER MOD Set 2.3: A 51 HIS : no HD1:sc= -3.42! C(o=-5.6!,f=-6.2!) USER MOD Set 2.4: A 56 HIS : no HD1:sc= -0.333 K(o=-5.6,f=-6.2) USER MOD Single : A 9 LYS NZ :NH3+ 169:sc= 0 (180deg=-0.078) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 111:sc= 0.677 USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 MET CE :methyl -127:sc= 0 (180deg=-0.00704) USER MOD Single : A 38 GLN : amide:sc= 0 X(o=0,f=0) 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 X(o=0,f=-0.0017) USER MOD Single : A 45 THR OG1 : rot 180:sc= -0.0997 USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD Single : A 47 ASN : amide:sc= -1.15 K(o=-1.2,f=-3.4!) USER MOD Single : A 49 SER OG : rot -158:sc= 0.709 USER MOD Single : A 55 ASN : amide:sc= 1.01 K(o=1,f=-0.17) USER MOD Single : A 61 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 77 N LYS A 9 -4.091 -2.579 2.349 1.00 0.00 N ATOM 78 CA LYS A 9 -3.985 -1.590 1.283 1.00 0.00 C ATOM 79 C LYS A 9 -3.475 -0.259 1.825 1.00 0.00 C ATOM 80 O LYS A 9 -3.920 0.808 1.400 1.00 0.00 O ATOM 81 CB LYS A 9 -5.344 -1.390 0.608 1.00 0.00 C ATOM 82 CG LYS A 9 -5.245 -1.009 -0.859 1.00 0.00 C ATOM 83 CD LYS A 9 -6.445 -1.506 -1.647 1.00 0.00 C ATOM 84 CE LYS A 9 -7.708 -0.740 -1.281 1.00 0.00 C ATOM 85 NZ LYS A 9 -7.688 0.650 -1.813 1.00 0.00 N ATOM 0 HA LYS A 9 -3.271 -1.961 0.547 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -5.923 -2.309 0.698 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -5.894 -0.613 1.140 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -5.172 0.075 -0.950 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -4.332 -1.426 -1.283 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -6.250 -1.400 -2.714 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -6.594 -2.568 -1.454 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -8.578 -1.266 -1.673 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -7.814 -0.712 -0.197 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -8.631 1.076 -1.707 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -6.992 1.214 -1.285 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -7.427 0.633 -2.820 1.00 0.00 H new ATOM 99 N VAL A 10 -2.537 -0.328 2.764 1.00 0.00 N ATOM 100 CA VAL A 10 -1.963 0.872 3.362 1.00 0.00 C ATOM 101 C VAL A 10 -0.465 0.957 3.094 1.00 0.00 C ATOM 102 O VAL A 10 0.062 2.028 2.792 1.00 0.00 O ATOM 103 CB VAL A 10 -2.205 0.912 4.882 1.00 0.00 C ATOM 104 CG1 VAL A 10 -1.495 -0.246 5.567 1.00 0.00 C ATOM 105 CG2 VAL A 10 -1.750 2.244 5.459 1.00 0.00 C ATOM 0 H VAL A 10 -2.158 -1.203 3.127 1.00 0.00 H new ATOM 0 HA VAL A 10 -2.460 1.725 2.900 1.00 0.00 H new ATOM 0 HB VAL A 10 -3.275 0.810 5.065 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -1.678 -0.201 6.641 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -1.874 -1.189 5.174 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -0.424 -0.179 5.378 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -1.929 2.255 6.534 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -0.686 2.379 5.266 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -2.309 3.054 4.990 1.00 0.00 H new ATOM 115 N TRP A 11 0.216 -0.177 3.206 1.00 0.00 N ATOM 116 CA TRP A 11 1.655 -0.231 2.976 1.00 0.00 C ATOM 117 C TRP A 11 2.043 0.602 1.759 1.00 0.00 C ATOM 118 O TRP A 11 2.986 1.392 1.810 1.00 0.00 O ATOM 119 CB TRP A 11 2.108 -1.680 2.783 1.00 0.00 C ATOM 120 CG TRP A 11 2.123 -2.471 4.056 1.00 0.00 C ATOM 121 CD1 TRP A 11 1.297 -3.508 4.386 1.00 0.00 C ATOM 122 CD2 TRP A 11 3.006 -2.289 5.168 1.00 0.00 C ATOM 123 NE1 TRP A 11 1.614 -3.981 5.637 1.00 0.00 N ATOM 124 CE2 TRP A 11 2.659 -3.250 6.138 1.00 0.00 C ATOM 125 CE3 TRP A 11 4.056 -1.408 5.439 1.00 0.00 C ATOM 126 CZ2 TRP A 11 3.326 -3.353 7.356 1.00 0.00 C ATOM 127 CZ3 TRP A 11 4.717 -1.511 6.649 1.00 0.00 C ATOM 128 CH2 TRP A 11 4.350 -2.478 7.594 1.00 0.00 C ATOM 0 H TRP A 11 -0.205 -1.072 3.455 1.00 0.00 H new ATOM 0 HA TRP A 11 2.154 0.184 3.852 1.00 0.00 H new ATOM 0 HB2 TRP A 11 1.446 -2.168 2.068 1.00 0.00 H new ATOM 0 HB3 TRP A 11 3.107 -1.686 2.348 1.00 0.00 H new ATOM 0 HD1 TRP A 11 0.511 -3.898 3.757 1.00 0.00 H new ATOM 0 HE1 TRP A 11 1.147 -4.752 6.115 1.00 0.00 H new ATOM 0 HE3 TRP A 11 4.346 -0.660 4.716 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 3.045 -4.097 8.087 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 5.530 -0.835 6.869 1.00 0.00 H new ATOM 0 HH2 TRP A 11 4.887 -2.534 8.530 1.00 0.00 H new ATOM 139 N LYS A 12 1.310 0.420 0.666 1.00 0.00 N ATOM 140 CA LYS A 12 1.576 1.156 -0.565 1.00 0.00 C ATOM 141 C LYS A 12 2.098 2.557 -0.259 1.00 0.00 C ATOM 142 O LYS A 12 3.133 2.971 -0.781 1.00 0.00 O ATOM 143 CB LYS A 12 0.306 1.248 -1.413 1.00 0.00 C ATOM 144 CG LYS A 12 -0.086 -0.067 -2.065 1.00 0.00 C ATOM 145 CD LYS A 12 0.792 -0.378 -3.266 1.00 0.00 C ATOM 146 CE LYS A 12 0.495 -1.758 -3.831 1.00 0.00 C ATOM 147 NZ LYS A 12 1.109 -2.838 -3.011 1.00 0.00 N ATOM 0 H LYS A 12 0.527 -0.231 0.607 1.00 0.00 H new ATOM 0 HA LYS A 12 2.340 0.616 -1.124 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -0.516 1.592 -0.785 1.00 0.00 H new ATOM 0 HB3 LYS A 12 0.451 2.000 -2.189 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -0.006 -0.874 -1.336 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -1.129 -0.022 -2.378 1.00 0.00 H new ATOM 0 HD2 LYS A 12 0.633 0.374 -4.039 1.00 0.00 H new ATOM 0 HD3 LYS A 12 1.841 -0.321 -2.976 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -0.584 -1.907 -3.878 1.00 0.00 H new ATOM 0 HE3 LYS A 12 0.870 -1.820 -4.853 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 0.883 -3.763 -3.430 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 2.141 -2.712 -2.987 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 0.732 -2.795 -2.043 1.00 0.00 H new ATOM 161 N TYR A 13 1.377 3.280 0.590 1.00 0.00 N ATOM 162 CA TYR A 13 1.767 4.634 0.964 1.00 0.00 C ATOM 163 C TYR A 13 3.131 4.639 1.646 1.00 0.00 C ATOM 164 O TYR A 13 4.055 5.325 1.209 1.00 0.00 O ATOM 165 CB TYR A 13 0.719 5.251 1.891 1.00 0.00 C ATOM 166 CG TYR A 13 -0.588 5.570 1.200 1.00 0.00 C ATOM 167 CD1 TYR A 13 -1.597 4.619 1.105 1.00 0.00 C ATOM 168 CD2 TYR A 13 -0.815 6.822 0.643 1.00 0.00 C ATOM 169 CE1 TYR A 13 -2.792 4.905 0.475 1.00 0.00 C ATOM 170 CE2 TYR A 13 -2.007 7.118 0.011 1.00 0.00 C ATOM 171 CZ TYR A 13 -2.992 6.156 -0.071 1.00 0.00 C ATOM 172 OH TYR A 13 -4.182 6.446 -0.699 1.00 0.00 O ATOM 0 H TYR A 13 0.519 2.951 1.032 1.00 0.00 H new ATOM 0 HA TYR A 13 1.834 5.230 0.054 1.00 0.00 H new ATOM 0 HB2 TYR A 13 0.526 4.565 2.716 1.00 0.00 H new ATOM 0 HB3 TYR A 13 1.123 6.165 2.325 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -1.444 3.639 1.532 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -0.046 7.578 0.705 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -3.565 4.154 0.410 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -2.167 8.097 -0.416 1.00 0.00 H new ATOM 0 HH TYR A 13 -4.687 7.092 -0.162 1.00 0.00 H new ATOM 182 N PHE A 14 3.251 3.867 2.721 1.00 0.00 N ATOM 183 CA PHE A 14 4.502 3.781 3.466 1.00 0.00 C ATOM 184 C PHE A 14 5.103 2.383 3.360 1.00 0.00 C ATOM 185 O PHE A 14 4.606 1.434 3.966 1.00 0.00 O ATOM 186 CB PHE A 14 4.271 4.139 4.935 1.00 0.00 C ATOM 187 CG PHE A 14 3.261 5.234 5.134 1.00 0.00 C ATOM 188 CD1 PHE A 14 3.289 6.372 4.344 1.00 0.00 C ATOM 189 CD2 PHE A 14 2.284 5.124 6.110 1.00 0.00 C ATOM 190 CE1 PHE A 14 2.362 7.380 4.526 1.00 0.00 C ATOM 191 CE2 PHE A 14 1.354 6.129 6.296 1.00 0.00 C ATOM 192 CZ PHE A 14 1.393 7.259 5.502 1.00 0.00 C ATOM 0 H PHE A 14 2.497 3.292 3.096 1.00 0.00 H new ATOM 0 HA PHE A 14 5.204 4.493 3.032 1.00 0.00 H new ATOM 0 HB2 PHE A 14 3.940 3.249 5.470 1.00 0.00 H new ATOM 0 HB3 PHE A 14 5.218 4.444 5.380 1.00 0.00 H new ATOM 0 HD1 PHE A 14 4.044 6.472 3.578 1.00 0.00 H new ATOM 0 HD2 PHE A 14 2.249 4.242 6.733 1.00 0.00 H new ATOM 0 HE1 PHE A 14 2.395 8.263 3.905 1.00 0.00 H new ATOM 0 HE2 PHE A 14 0.598 6.031 7.061 1.00 0.00 H new ATOM 0 HZ PHE A 14 0.667 8.046 5.644 1.00 0.00 H new ATOM 202 N GLY A 15 6.176 2.263 2.584 1.00 0.00 N ATOM 203 CA GLY A 15 6.828 0.978 2.412 1.00 0.00 C ATOM 204 C GLY A 15 8.095 0.855 3.234 1.00 0.00 C ATOM 205 O GLY A 15 8.970 1.719 3.172 1.00 0.00 O ATOM 0 H GLY A 15 6.605 3.033 2.071 1.00 0.00 H new ATOM 0 HA2 GLY A 15 6.137 0.183 2.694 1.00 0.00 H new ATOM 0 HA3 GLY A 15 7.067 0.834 1.358 1.00 0.00 H new ATOM 435 N ILE A 30 7.774 2.070 10.792 1.00 0.00 N ATOM 436 CA ILE A 30 7.105 2.612 9.616 1.00 0.00 C ATOM 437 C ILE A 30 7.460 4.081 9.410 1.00 0.00 C ATOM 438 O ILE A 30 7.541 4.851 10.368 1.00 0.00 O ATOM 439 CB ILE A 30 5.575 2.476 9.725 1.00 0.00 C ATOM 440 CG1 ILE A 30 5.197 1.058 10.159 1.00 0.00 C ATOM 441 CG2 ILE A 30 4.916 2.824 8.399 1.00 0.00 C ATOM 442 CD1 ILE A 30 5.573 -0.003 9.149 1.00 0.00 C ATOM 0 HA ILE A 30 7.453 2.033 8.761 1.00 0.00 H new ATOM 0 HB ILE A 30 5.216 3.175 10.480 1.00 0.00 H new ATOM 0 HG12 ILE A 30 5.685 0.835 11.108 1.00 0.00 H new ATOM 0 HG13 ILE A 30 4.122 1.015 10.336 1.00 0.00 H new ATOM 0 HG21 ILE A 30 3.835 2.723 8.492 1.00 0.00 H new ATOM 0 HG22 ILE A 30 5.163 3.851 8.129 1.00 0.00 H new ATOM 0 HG23 ILE A 30 5.278 2.148 7.624 1.00 0.00 H new ATOM 0 HD11 ILE A 30 5.275 -0.983 9.523 1.00 0.00 H new ATOM 0 HD12 ILE A 30 5.064 0.196 8.206 1.00 0.00 H new ATOM 0 HD13 ILE A 30 6.651 0.012 8.989 1.00 0.00 H new ATOM 454 N TYR A 31 7.669 4.463 8.155 1.00 0.00 N ATOM 455 CA TYR A 31 8.016 5.840 7.823 1.00 0.00 C ATOM 456 C TYR A 31 7.326 6.280 6.536 1.00 0.00 C ATOM 457 O TYR A 31 7.188 5.500 5.593 1.00 0.00 O ATOM 458 CB TYR A 31 9.532 5.985 7.678 1.00 0.00 C ATOM 459 CG TYR A 31 10.030 5.751 6.270 1.00 0.00 C ATOM 460 CD1 TYR A 31 9.928 6.742 5.302 1.00 0.00 C ATOM 461 CD2 TYR A 31 10.603 4.538 5.907 1.00 0.00 C ATOM 462 CE1 TYR A 31 10.382 6.533 4.014 1.00 0.00 C ATOM 463 CE2 TYR A 31 11.060 4.320 4.622 1.00 0.00 C ATOM 464 CZ TYR A 31 10.947 5.320 3.679 1.00 0.00 C ATOM 465 OH TYR A 31 11.400 5.106 2.397 1.00 0.00 O ATOM 0 H TYR A 31 7.604 3.839 7.351 1.00 0.00 H new ATOM 0 HA TYR A 31 7.673 6.481 8.635 1.00 0.00 H new ATOM 0 HB2 TYR A 31 9.825 6.985 7.997 1.00 0.00 H new ATOM 0 HB3 TYR A 31 10.022 5.280 8.350 1.00 0.00 H new ATOM 0 HD1 TYR A 31 9.486 7.693 5.561 1.00 0.00 H new ATOM 0 HD2 TYR A 31 10.692 3.752 6.642 1.00 0.00 H new ATOM 0 HE1 TYR A 31 10.295 7.315 3.274 1.00 0.00 H new ATOM 0 HE2 TYR A 31 11.503 3.372 4.357 1.00 0.00 H new ATOM 0 HH TYR A 31 11.770 4.201 2.328 1.00 0.00 H new ATOM 475 N CYS A 32 6.895 7.537 6.503 1.00 0.00 N ATOM 476 CA CYS A 32 6.219 8.084 5.333 1.00 0.00 C ATOM 477 C CYS A 32 7.231 8.550 4.289 1.00 0.00 C ATOM 478 O CYS A 32 8.079 9.397 4.567 1.00 0.00 O ATOM 479 CB CYS A 32 5.315 9.249 5.739 1.00 0.00 C ATOM 480 SG CYS A 32 4.325 9.933 4.371 1.00 0.00 S ATOM 0 H CYS A 32 7.002 8.196 7.274 1.00 0.00 H new ATOM 0 HA CYS A 32 5.608 7.295 4.895 1.00 0.00 H new ATOM 0 HB2 CYS A 32 4.642 8.915 6.529 1.00 0.00 H new ATOM 0 HB3 CYS A 32 5.931 10.043 6.160 1.00 0.00 H new ATOM 0 HG CYS A 32 3.160 9.356 4.347 1.00 0.00 H new ATOM 485 N ARG A 33 7.133 7.990 3.088 1.00 0.00 N ATOM 486 CA ARG A 33 8.039 8.347 2.003 1.00 0.00 C ATOM 487 C ARG A 33 7.544 9.590 1.268 1.00 0.00 C ATOM 488 O ARG A 33 8.308 10.253 0.567 1.00 0.00 O ATOM 489 CB ARG A 33 8.177 7.182 1.021 1.00 0.00 C ATOM 490 CG ARG A 33 6.850 6.705 0.452 1.00 0.00 C ATOM 491 CD ARG A 33 7.014 6.152 -0.955 1.00 0.00 C ATOM 492 NE ARG A 33 5.730 5.821 -1.566 1.00 0.00 N ATOM 493 CZ ARG A 33 5.570 5.595 -2.865 1.00 0.00 C ATOM 494 NH1 ARG A 33 6.609 5.664 -3.686 1.00 0.00 N ATOM 495 NH2 ARG A 33 4.369 5.299 -3.345 1.00 0.00 N ATOM 0 H ARG A 33 6.436 7.288 2.842 1.00 0.00 H new ATOM 0 HA ARG A 33 9.015 8.566 2.436 1.00 0.00 H new ATOM 0 HB2 ARG A 33 8.827 7.485 0.200 1.00 0.00 H new ATOM 0 HB3 ARG A 33 8.667 6.349 1.525 1.00 0.00 H new ATOM 0 HG2 ARG A 33 6.431 5.935 1.100 1.00 0.00 H new ATOM 0 HG3 ARG A 33 6.140 7.532 0.439 1.00 0.00 H new ATOM 0 HD2 ARG A 33 7.532 6.884 -1.574 1.00 0.00 H new ATOM 0 HD3 ARG A 33 7.641 5.261 -0.923 1.00 0.00 H new ATOM 0 HE ARG A 33 4.910 5.760 -0.962 1.00 0.00 H new ATOM 0 HH11 ARG A 33 7.534 5.891 -3.320 1.00 0.00 H new ATOM 0 HH12 ARG A 33 6.483 5.490 -4.683 1.00 0.00 H new ATOM 0 HH21 ARG A 33 3.568 5.245 -2.716 1.00 0.00 H new ATOM 0 HH22 ARG A 33 4.247 5.126 -4.343 1.00 0.00 H new ATOM 509 N ILE A 34 6.262 9.897 1.434 1.00 0.00 N ATOM 510 CA ILE A 34 5.666 11.060 0.787 1.00 0.00 C ATOM 511 C ILE A 34 6.280 12.354 1.310 1.00 0.00 C ATOM 512 O ILE A 34 6.772 13.177 0.538 1.00 0.00 O ATOM 513 CB ILE A 34 4.142 11.104 1.001 1.00 0.00 C ATOM 514 CG1 ILE A 34 3.485 9.859 0.402 1.00 0.00 C ATOM 515 CG2 ILE A 34 3.557 12.367 0.387 1.00 0.00 C ATOM 516 CD1 ILE A 34 2.009 9.745 0.715 1.00 0.00 C ATOM 0 H ILE A 34 5.616 9.357 2.010 1.00 0.00 H new ATOM 0 HA ILE A 34 5.872 10.968 -0.279 1.00 0.00 H new ATOM 0 HB ILE A 34 3.940 11.118 2.072 1.00 0.00 H new ATOM 0 HG12 ILE A 34 3.619 9.872 -0.680 1.00 0.00 H new ATOM 0 HG13 ILE A 34 3.997 8.972 0.776 1.00 0.00 H new ATOM 0 HG21 ILE A 34 2.479 12.383 0.547 1.00 0.00 H new ATOM 0 HG22 ILE A 34 4.007 13.242 0.857 1.00 0.00 H new ATOM 0 HG23 ILE A 34 3.766 12.382 -0.683 1.00 0.00 H new ATOM 0 HD11 ILE A 34 1.609 8.839 0.259 1.00 0.00 H new ATOM 0 HD12 ILE A 34 1.869 9.700 1.795 1.00 0.00 H new ATOM 0 HD13 ILE A 34 1.484 10.614 0.317 1.00 0.00 H new ATOM 528 N CYS A 35 6.247 12.528 2.627 1.00 0.00 N ATOM 529 CA CYS A 35 6.801 13.721 3.255 1.00 0.00 C ATOM 530 C CYS A 35 8.003 13.369 4.127 1.00 0.00 C ATOM 531 O CYS A 35 8.354 14.110 5.045 1.00 0.00 O ATOM 532 CB CYS A 35 5.733 14.421 4.098 1.00 0.00 C ATOM 533 SG CYS A 35 5.167 13.454 5.535 1.00 0.00 S ATOM 0 H CYS A 35 5.842 11.857 3.280 1.00 0.00 H new ATOM 0 HA CYS A 35 7.132 14.396 2.466 1.00 0.00 H new ATOM 0 HB2 CYS A 35 6.129 15.374 4.448 1.00 0.00 H new ATOM 0 HB3 CYS A 35 4.875 14.646 3.464 1.00 0.00 H new ATOM 0 HG CYS A 35 4.872 12.246 5.156 1.00 0.00 H new ATOM 538 N MET A 36 8.628 12.234 3.833 1.00 0.00 N ATOM 539 CA MET A 36 9.791 11.785 4.589 1.00 0.00 C ATOM 540 C MET A 36 9.554 11.929 6.089 1.00 0.00 C ATOM 541 O MET A 36 10.336 12.569 6.791 1.00 0.00 O ATOM 542 CB MET A 36 11.032 12.580 4.178 1.00 0.00 C ATOM 543 CG MET A 36 12.334 11.825 4.385 1.00 0.00 C ATOM 544 SD MET A 36 12.379 10.260 3.490 1.00 0.00 S ATOM 545 CE MET A 36 12.679 10.833 1.820 1.00 0.00 C ATOM 0 H MET A 36 8.349 11.609 3.077 1.00 0.00 H new ATOM 0 HA MET A 36 9.953 10.731 4.365 1.00 0.00 H new ATOM 0 HB2 MET A 36 10.945 12.856 3.127 1.00 0.00 H new ATOM 0 HB3 MET A 36 11.065 13.508 4.749 1.00 0.00 H new ATOM 0 HG2 MET A 36 13.167 12.449 4.060 1.00 0.00 H new ATOM 0 HG3 MET A 36 12.474 11.635 5.449 1.00 0.00 H new ATOM 0 HE1 MET A 36 11.927 10.415 1.151 1.00 0.00 H new ATOM 0 HE2 MET A 36 12.624 11.921 1.793 1.00 0.00 H new ATOM 0 HE3 MET A 36 13.670 10.512 1.498 1.00 0.00 H new ATOM 555 N ALA A 37 8.470 11.331 6.572 1.00 0.00 N ATOM 556 CA ALA A 37 8.131 11.392 7.988 1.00 0.00 C ATOM 557 C ALA A 37 8.312 10.032 8.655 1.00 0.00 C ATOM 558 O ALA A 37 8.689 9.058 8.005 1.00 0.00 O ATOM 559 CB ALA A 37 6.703 11.885 8.169 1.00 0.00 C ATOM 0 H ALA A 37 7.812 10.799 6.003 1.00 0.00 H new ATOM 0 HA ALA A 37 8.810 12.096 8.468 1.00 0.00 H new ATOM 0 HB1 ALA A 37 6.464 11.925 9.232 1.00 0.00 H new ATOM 0 HB2 ALA A 37 6.604 12.881 7.737 1.00 0.00 H new ATOM 0 HB3 ALA A 37 6.016 11.203 7.668 1.00 0.00 H new ATOM 565 N GLN A 38 8.041 9.975 9.955 1.00 0.00 N ATOM 566 CA GLN A 38 8.175 8.734 10.709 1.00 0.00 C ATOM 567 C GLN A 38 6.870 8.382 11.415 1.00 0.00 C ATOM 568 O GLN A 38 6.301 9.204 12.134 1.00 0.00 O ATOM 569 CB GLN A 38 9.306 8.854 11.732 1.00 0.00 C ATOM 570 CG GLN A 38 8.945 9.703 12.940 1.00 0.00 C ATOM 571 CD GLN A 38 10.152 10.384 13.556 1.00 0.00 C ATOM 572 OE1 GLN A 38 10.459 11.534 13.240 1.00 0.00 O ATOM 573 NE2 GLN A 38 10.844 9.676 14.441 1.00 0.00 N ATOM 0 H GLN A 38 7.728 10.773 10.508 1.00 0.00 H new ATOM 0 HA GLN A 38 8.413 7.935 10.006 1.00 0.00 H new ATOM 0 HB2 GLN A 38 9.586 7.856 12.070 1.00 0.00 H new ATOM 0 HB3 GLN A 38 10.181 9.283 11.245 1.00 0.00 H new ATOM 0 HG2 GLN A 38 8.218 10.459 12.644 1.00 0.00 H new ATOM 0 HG3 GLN A 38 8.464 9.075 13.690 1.00 0.00 H new ATOM 0 HE21 GLN A 38 10.554 8.726 14.673 1.00 0.00 H new ATOM 0 HE22 GLN A 38 11.666 10.082 14.889 1.00 0.00 H new ATOM 582 N ILE A 39 6.401 7.157 11.205 1.00 0.00 N ATOM 583 CA ILE A 39 5.163 6.696 11.822 1.00 0.00 C ATOM 584 C ILE A 39 5.400 5.446 12.662 1.00 0.00 C ATOM 585 O ILE A 39 6.096 4.524 12.239 1.00 0.00 O ATOM 586 CB ILE A 39 4.086 6.394 10.764 1.00 0.00 C ATOM 587 CG1 ILE A 39 3.772 7.651 9.950 1.00 0.00 C ATOM 588 CG2 ILE A 39 2.826 5.859 11.429 1.00 0.00 C ATOM 589 CD1 ILE A 39 3.284 7.358 8.549 1.00 0.00 C ATOM 0 H ILE A 39 6.860 6.465 10.612 1.00 0.00 H new ATOM 0 HA ILE A 39 4.812 7.502 12.466 1.00 0.00 H new ATOM 0 HB ILE A 39 4.468 5.631 10.086 1.00 0.00 H new ATOM 0 HG12 ILE A 39 3.015 8.234 10.475 1.00 0.00 H new ATOM 0 HG13 ILE A 39 4.668 8.269 9.892 1.00 0.00 H new ATOM 0 HG21 ILE A 39 2.074 5.650 10.668 1.00 0.00 H new ATOM 0 HG22 ILE A 39 3.061 4.942 11.969 1.00 0.00 H new ATOM 0 HG23 ILE A 39 2.440 6.602 12.127 1.00 0.00 H new ATOM 0 HD11 ILE A 39 3.081 8.295 8.031 1.00 0.00 H new ATOM 0 HD12 ILE A 39 4.048 6.801 8.006 1.00 0.00 H new ATOM 0 HD13 ILE A 39 2.370 6.766 8.598 1.00 0.00 H new ATOM 601 N ALA A 40 4.814 5.422 13.855 1.00 0.00 N ATOM 602 CA ALA A 40 4.957 4.283 14.753 1.00 0.00 C ATOM 603 C ALA A 40 3.871 3.244 14.500 1.00 0.00 C ATOM 604 O ALA A 40 2.815 3.557 13.949 1.00 0.00 O ATOM 605 CB ALA A 40 4.921 4.746 16.202 1.00 0.00 C ATOM 0 H ALA A 40 4.236 6.178 14.222 1.00 0.00 H new ATOM 0 HA ALA A 40 5.922 3.816 14.556 1.00 0.00 H new ATOM 0 HB1 ALA A 40 5.029 3.885 16.862 1.00 0.00 H new ATOM 0 HB2 ALA A 40 5.738 5.445 16.381 1.00 0.00 H new ATOM 0 HB3 ALA A 40 3.970 5.240 16.403 1.00 0.00 H new ATOM 611 N TYR A 41 4.136 2.007 14.906 1.00 0.00 N ATOM 612 CA TYR A 41 3.181 0.921 14.720 1.00 0.00 C ATOM 613 C TYR A 41 2.708 0.375 16.064 1.00 0.00 C ATOM 614 O TYR A 41 3.489 -0.198 16.823 1.00 0.00 O ATOM 615 CB TYR A 41 3.810 -0.203 13.893 1.00 0.00 C ATOM 616 CG TYR A 41 2.822 -1.263 13.463 1.00 0.00 C ATOM 617 CD1 TYR A 41 1.870 -0.998 12.485 1.00 0.00 C ATOM 618 CD2 TYR A 41 2.838 -2.530 14.034 1.00 0.00 C ATOM 619 CE1 TYR A 41 0.965 -1.963 12.089 1.00 0.00 C ATOM 620 CE2 TYR A 41 1.938 -3.502 13.643 1.00 0.00 C ATOM 621 CZ TYR A 41 1.003 -3.214 12.670 1.00 0.00 C ATOM 622 OH TYR A 41 0.104 -4.179 12.279 1.00 0.00 O ATOM 0 H TYR A 41 5.004 1.732 15.366 1.00 0.00 H new ATOM 0 HA TYR A 41 2.318 1.318 14.185 1.00 0.00 H new ATOM 0 HB2 TYR A 41 4.278 0.227 13.007 1.00 0.00 H new ATOM 0 HB3 TYR A 41 4.603 -0.672 14.476 1.00 0.00 H new ATOM 0 HD1 TYR A 41 1.838 -0.020 12.027 1.00 0.00 H new ATOM 0 HD2 TYR A 41 3.567 -2.759 14.797 1.00 0.00 H new ATOM 0 HE1 TYR A 41 0.231 -1.740 11.329 1.00 0.00 H new ATOM 0 HE2 TYR A 41 1.966 -4.482 14.096 1.00 0.00 H new ATOM 0 HH TYR A 41 0.267 -5.002 12.785 1.00 0.00 H new ATOM 632 N SER A 42 1.423 0.558 16.350 1.00 0.00 N ATOM 633 CA SER A 42 0.845 0.088 17.603 1.00 0.00 C ATOM 634 C SER A 42 -0.090 -1.093 17.361 1.00 0.00 C ATOM 635 O SER A 42 0.202 -2.222 17.755 1.00 0.00 O ATOM 636 CB SER A 42 0.084 1.221 18.295 1.00 0.00 C ATOM 637 OG SER A 42 -0.169 0.909 19.654 1.00 0.00 O ATOM 0 H SER A 42 0.763 1.028 15.731 1.00 0.00 H new ATOM 0 HA SER A 42 1.659 -0.241 18.249 1.00 0.00 H new ATOM 0 HB2 SER A 42 0.662 2.143 18.232 1.00 0.00 H new ATOM 0 HB3 SER A 42 -0.859 1.399 17.778 1.00 0.00 H new ATOM 0 HG SER A 42 -0.655 1.649 20.075 1.00 0.00 H new ATOM 643 N GLY A 43 -1.217 -0.824 16.708 1.00 0.00 N ATOM 644 CA GLY A 43 -2.178 -1.874 16.424 1.00 0.00 C ATOM 645 C GLY A 43 -2.174 -2.284 14.964 1.00 0.00 C ATOM 646 O GLY A 43 -1.232 -1.984 14.231 1.00 0.00 O ATOM 0 H GLY A 43 -1.481 0.102 16.371 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -1.955 -2.743 17.043 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -3.176 -1.533 16.700 1.00 0.00 H new ATOM 650 N ASN A 44 -3.229 -2.973 14.542 1.00 0.00 N ATOM 651 CA ASN A 44 -3.342 -3.428 13.161 1.00 0.00 C ATOM 652 C ASN A 44 -3.475 -2.244 12.208 1.00 0.00 C ATOM 653 O ASN A 44 -4.580 -1.782 11.923 1.00 0.00 O ATOM 654 CB ASN A 44 -4.545 -4.359 13.005 1.00 0.00 C ATOM 655 CG ASN A 44 -4.377 -5.335 11.857 1.00 0.00 C ATOM 656 OD1 ASN A 44 -3.517 -6.216 11.897 1.00 0.00 O ATOM 657 ND2 ASN A 44 -5.199 -5.182 10.825 1.00 0.00 N ATOM 0 H ASN A 44 -4.018 -3.228 15.136 1.00 0.00 H new ATOM 0 HA ASN A 44 -2.433 -3.975 12.910 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -4.694 -4.914 13.931 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -5.443 -3.763 12.843 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -5.133 -5.808 10.023 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -5.897 -4.438 10.835 1.00 0.00 H new ATOM 664 N THR A 45 -2.339 -1.756 11.717 1.00 0.00 N ATOM 665 CA THR A 45 -2.328 -0.626 10.797 1.00 0.00 C ATOM 666 C THR A 45 -3.370 0.415 11.190 1.00 0.00 C ATOM 667 O THR A 45 -4.106 0.921 10.343 1.00 0.00 O ATOM 668 CB THR A 45 -2.592 -1.078 9.348 1.00 0.00 C ATOM 669 OG1 THR A 45 -3.867 -1.723 9.261 1.00 0.00 O ATOM 670 CG2 THR A 45 -1.504 -2.028 8.872 1.00 0.00 C ATOM 0 H THR A 45 -1.415 -2.126 11.942 1.00 0.00 H new ATOM 0 HA THR A 45 -1.335 -0.181 10.856 1.00 0.00 H new ATOM 0 HB THR A 45 -2.588 -0.195 8.708 1.00 0.00 H new ATOM 0 HG1 THR A 45 -4.028 -2.006 8.337 1.00 0.00 H new ATOM 0 HG21 THR A 45 -1.711 -2.334 7.847 1.00 0.00 H new ATOM 0 HG22 THR A 45 -0.538 -1.524 8.912 1.00 0.00 H new ATOM 0 HG23 THR A 45 -1.482 -2.907 9.516 1.00 0.00 H new ATOM 678 N SER A 46 -3.428 0.729 12.480 1.00 0.00 N ATOM 679 CA SER A 46 -4.384 1.708 12.986 1.00 0.00 C ATOM 680 C SER A 46 -3.779 3.108 12.986 1.00 0.00 C ATOM 681 O SER A 46 -4.446 4.084 12.648 1.00 0.00 O ATOM 682 CB SER A 46 -4.829 1.332 14.401 1.00 0.00 C ATOM 683 OG SER A 46 -5.975 2.071 14.787 1.00 0.00 O ATOM 0 H SER A 46 -2.825 0.320 13.194 1.00 0.00 H new ATOM 0 HA SER A 46 -5.252 1.707 12.327 1.00 0.00 H new ATOM 0 HB2 SER A 46 -5.048 0.265 14.446 1.00 0.00 H new ATOM 0 HB3 SER A 46 -4.017 1.520 15.103 1.00 0.00 H new ATOM 0 HG SER A 46 -6.241 1.812 15.694 1.00 0.00 H new ATOM 689 N ASN A 47 -2.509 3.197 13.369 1.00 0.00 N ATOM 690 CA ASN A 47 -1.812 4.478 13.414 1.00 0.00 C ATOM 691 C ASN A 47 -1.299 4.867 12.031 1.00 0.00 C ATOM 692 O ASN A 47 -1.104 6.047 11.739 1.00 0.00 O ATOM 693 CB ASN A 47 -0.647 4.414 14.404 1.00 0.00 C ATOM 694 CG ASN A 47 0.113 5.723 14.488 1.00 0.00 C ATOM 695 OD1 ASN A 47 1.098 5.928 13.780 1.00 0.00 O ATOM 696 ND2 ASN A 47 -0.344 6.617 15.357 1.00 0.00 N ATOM 0 H ASN A 47 -1.942 2.398 13.652 1.00 0.00 H new ATOM 0 HA ASN A 47 -2.520 5.237 13.746 1.00 0.00 H new ATOM 0 HB2 ASN A 47 -1.027 4.154 15.392 1.00 0.00 H new ATOM 0 HB3 ASN A 47 0.036 3.619 14.106 1.00 0.00 H new ATOM 0 HD21 ASN A 47 0.126 7.517 15.458 1.00 0.00 H new ATOM 0 HD22 ASN A 47 -1.165 6.404 15.924 1.00 0.00 H new ATOM 703 N LEU A 48 -1.082 3.867 11.184 1.00 0.00 N ATOM 704 CA LEU A 48 -0.592 4.103 9.831 1.00 0.00 C ATOM 705 C LEU A 48 -1.394 5.205 9.146 1.00 0.00 C ATOM 706 O LEU A 48 -0.911 6.325 8.977 1.00 0.00 O ATOM 707 CB LEU A 48 -0.666 2.816 9.008 1.00 0.00 C ATOM 708 CG LEU A 48 0.561 1.907 9.071 1.00 0.00 C ATOM 709 CD1 LEU A 48 1.704 2.496 8.259 1.00 0.00 C ATOM 710 CD2 LEU A 48 0.989 1.688 10.515 1.00 0.00 C ATOM 0 H LEU A 48 -1.238 2.885 11.411 1.00 0.00 H new ATOM 0 HA LEU A 48 0.448 4.424 9.899 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -1.533 2.245 9.340 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -0.841 3.084 7.966 1.00 0.00 H new ATOM 0 HG LEU A 48 0.296 0.941 8.641 1.00 0.00 H new ATOM 0 HD11 LEU A 48 2.569 1.835 8.316 1.00 0.00 H new ATOM 0 HD12 LEU A 48 1.395 2.601 7.219 1.00 0.00 H new ATOM 0 HD13 LEU A 48 1.968 3.475 8.660 1.00 0.00 H new ATOM 0 HD21 LEU A 48 1.864 1.038 10.541 1.00 0.00 H new ATOM 0 HD22 LEU A 48 1.235 2.647 10.971 1.00 0.00 H new ATOM 0 HD23 LEU A 48 0.174 1.222 11.069 1.00 0.00 H new ATOM 722 N SER A 49 -2.622 4.881 8.755 1.00 0.00 N ATOM 723 CA SER A 49 -3.491 5.843 8.087 1.00 0.00 C ATOM 724 C SER A 49 -3.591 7.135 8.892 1.00 0.00 C ATOM 725 O SER A 49 -3.452 8.230 8.348 1.00 0.00 O ATOM 726 CB SER A 49 -4.885 5.246 7.882 1.00 0.00 C ATOM 727 OG SER A 49 -4.877 4.274 6.851 1.00 0.00 O ATOM 0 H SER A 49 -3.038 3.959 8.889 1.00 0.00 H new ATOM 0 HA SER A 49 -3.056 6.075 7.115 1.00 0.00 H new ATOM 0 HB2 SER A 49 -5.230 4.792 8.811 1.00 0.00 H new ATOM 0 HB3 SER A 49 -5.591 6.039 7.633 1.00 0.00 H new ATOM 0 HG SER A 49 -5.785 4.164 6.498 1.00 0.00 H new ATOM 733 N TYR A 50 -3.834 6.997 10.191 1.00 0.00 N ATOM 734 CA TYR A 50 -3.956 8.152 11.072 1.00 0.00 C ATOM 735 C TYR A 50 -2.987 9.257 10.659 1.00 0.00 C ATOM 736 O TYR A 50 -3.343 10.435 10.639 1.00 0.00 O ATOM 737 CB TYR A 50 -3.693 7.744 12.522 1.00 0.00 C ATOM 738 CG TYR A 50 -3.285 8.896 13.412 1.00 0.00 C ATOM 739 CD1 TYR A 50 -4.236 9.753 13.952 1.00 0.00 C ATOM 740 CD2 TYR A 50 -1.948 9.128 13.712 1.00 0.00 C ATOM 741 CE1 TYR A 50 -3.867 10.808 14.765 1.00 0.00 C ATOM 742 CE2 TYR A 50 -1.571 10.179 14.525 1.00 0.00 C ATOM 743 CZ TYR A 50 -2.534 11.017 15.048 1.00 0.00 C ATOM 744 OH TYR A 50 -2.163 12.066 15.858 1.00 0.00 O ATOM 0 H TYR A 50 -3.950 6.097 10.657 1.00 0.00 H new ATOM 0 HA TYR A 50 -4.973 8.535 10.988 1.00 0.00 H new ATOM 0 HB2 TYR A 50 -4.593 7.282 12.929 1.00 0.00 H new ATOM 0 HB3 TYR A 50 -2.909 6.986 12.541 1.00 0.00 H new ATOM 0 HD1 TYR A 50 -5.281 9.592 13.733 1.00 0.00 H new ATOM 0 HD2 TYR A 50 -1.191 8.476 13.303 1.00 0.00 H new ATOM 0 HE1 TYR A 50 -4.619 11.465 15.176 1.00 0.00 H new ATOM 0 HE2 TYR A 50 -0.528 10.344 14.750 1.00 0.00 H new ATOM 0 HH TYR A 50 -1.188 12.073 15.959 1.00 0.00 H new ATOM 754 N HIS A 51 -1.759 8.866 10.331 1.00 0.00 N ATOM 755 CA HIS A 51 -0.738 9.822 9.918 1.00 0.00 C ATOM 756 C HIS A 51 -1.252 10.713 8.791 1.00 0.00 C ATOM 757 O HIS A 51 -1.075 11.931 8.819 1.00 0.00 O ATOM 758 CB HIS A 51 0.525 9.087 9.467 1.00 0.00 C ATOM 759 CG HIS A 51 1.416 9.911 8.589 1.00 0.00 C ATOM 760 ND1 HIS A 51 2.566 10.521 9.044 1.00 0.00 N ATOM 761 CD2 HIS A 51 1.322 10.222 7.275 1.00 0.00 C ATOM 762 CE1 HIS A 51 3.139 11.174 8.049 1.00 0.00 C ATOM 763 NE2 HIS A 51 2.404 11.008 6.964 1.00 0.00 N ATOM 0 H HIS A 51 -1.448 7.895 10.343 1.00 0.00 H new ATOM 0 HA HIS A 51 -0.497 10.452 10.774 1.00 0.00 H new ATOM 0 HB2 HIS A 51 1.086 8.772 10.347 1.00 0.00 H new ATOM 0 HB3 HIS A 51 0.237 8.182 8.932 1.00 0.00 H new ATOM 0 HD2 HIS A 51 0.541 9.910 6.597 1.00 0.00 H new ATOM 0 HE1 HIS A 51 4.053 11.746 8.112 1.00 0.00 H new ATOM 0 HE2 HIS A 51 2.607 11.400 6.045 1.00 0.00 H new ATOM 771 N LEU A 52 -1.888 10.097 7.800 1.00 0.00 N ATOM 772 CA LEU A 52 -2.427 10.835 6.663 1.00 0.00 C ATOM 773 C LEU A 52 -3.611 11.698 7.085 1.00 0.00 C ATOM 774 O LEU A 52 -3.625 12.906 6.851 1.00 0.00 O ATOM 775 CB LEU A 52 -2.856 9.866 5.559 1.00 0.00 C ATOM 776 CG LEU A 52 -1.833 8.800 5.167 1.00 0.00 C ATOM 777 CD1 LEU A 52 -2.534 7.534 4.700 1.00 0.00 C ATOM 778 CD2 LEU A 52 -0.902 9.327 4.085 1.00 0.00 C ATOM 0 H LEU A 52 -2.043 9.090 7.761 1.00 0.00 H new ATOM 0 HA LEU A 52 -1.643 11.489 6.281 1.00 0.00 H new ATOM 0 HB2 LEU A 52 -3.769 9.364 5.878 1.00 0.00 H new ATOM 0 HB3 LEU A 52 -3.105 10.446 4.670 1.00 0.00 H new ATOM 0 HG LEU A 52 -1.235 8.557 6.045 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -1.790 6.786 4.425 1.00 0.00 H new ATOM 0 HD12 LEU A 52 -3.158 7.146 5.505 1.00 0.00 H new ATOM 0 HD13 LEU A 52 -3.157 7.761 3.835 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -0.180 8.555 3.818 1.00 0.00 H new ATOM 0 HD22 LEU A 52 -1.484 9.599 3.205 1.00 0.00 H new ATOM 0 HD23 LEU A 52 -0.373 10.205 4.456 1.00 0.00 H new ATOM 790 N GLU A 53 -4.602 11.070 7.711 1.00 0.00 N ATOM 791 CA GLU A 53 -5.789 11.783 8.168 1.00 0.00 C ATOM 792 C GLU A 53 -5.420 13.152 8.731 1.00 0.00 C ATOM 793 O GLU A 53 -6.207 14.096 8.666 1.00 0.00 O ATOM 794 CB GLU A 53 -6.525 10.964 9.231 1.00 0.00 C ATOM 795 CG GLU A 53 -7.828 11.595 9.691 1.00 0.00 C ATOM 796 CD GLU A 53 -8.534 10.770 10.749 1.00 0.00 C ATOM 797 OE1 GLU A 53 -8.321 9.540 10.784 1.00 0.00 O ATOM 798 OE2 GLU A 53 -9.300 11.355 11.544 1.00 0.00 O ATOM 0 H GLU A 53 -4.606 10.070 7.913 1.00 0.00 H new ATOM 0 HA GLU A 53 -6.446 11.928 7.311 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -6.733 9.971 8.833 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -5.871 10.832 10.093 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -7.626 12.590 10.087 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -8.489 11.721 8.833 1.00 0.00 H new ATOM 805 N LYS A 54 -4.216 13.253 9.283 1.00 0.00 N ATOM 806 CA LYS A 54 -3.739 14.505 9.857 1.00 0.00 C ATOM 807 C LYS A 54 -2.778 15.209 8.905 1.00 0.00 C ATOM 808 O LYS A 54 -2.851 16.423 8.719 1.00 0.00 O ATOM 809 CB LYS A 54 -3.046 14.245 11.197 1.00 0.00 C ATOM 810 CG LYS A 54 -3.986 13.744 12.280 1.00 0.00 C ATOM 811 CD LYS A 54 -4.915 14.845 12.764 1.00 0.00 C ATOM 812 CE LYS A 54 -5.398 14.582 14.183 1.00 0.00 C ATOM 813 NZ LYS A 54 -4.457 15.128 15.199 1.00 0.00 N ATOM 0 H LYS A 54 -3.552 12.481 9.345 1.00 0.00 H new ATOM 0 HA LYS A 54 -4.601 15.152 10.020 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -2.252 13.513 11.050 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -2.572 15.166 11.536 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -4.576 12.912 11.895 1.00 0.00 H new ATOM 0 HG3 LYS A 54 -3.405 13.362 13.119 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -4.396 15.803 12.727 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -5.772 14.920 12.095 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -6.382 15.031 14.321 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -5.513 13.509 14.334 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -4.821 14.929 16.152 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -3.525 14.681 15.084 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -4.366 16.156 15.071 1.00 0.00 H new ATOM 827 N ASN A 55 -1.878 14.438 8.302 1.00 0.00 N ATOM 828 CA ASN A 55 -0.903 14.989 7.368 1.00 0.00 C ATOM 829 C ASN A 55 -1.521 15.179 5.986 1.00 0.00 C ATOM 830 O ASN A 55 -1.847 16.298 5.589 1.00 0.00 O ATOM 831 CB ASN A 55 0.317 14.070 7.271 1.00 0.00 C ATOM 832 CG ASN A 55 1.231 14.194 8.475 1.00 0.00 C ATOM 833 OD1 ASN A 55 2.331 14.739 8.380 1.00 0.00 O ATOM 834 ND2 ASN A 55 0.778 13.687 9.615 1.00 0.00 N ATOM 0 H ASN A 55 -1.804 13.431 8.444 1.00 0.00 H new ATOM 0 HA ASN A 55 -0.588 15.963 7.743 1.00 0.00 H new ATOM 0 HB2 ASN A 55 -0.016 13.037 7.176 1.00 0.00 H new ATOM 0 HB3 ASN A 55 0.877 14.308 6.367 1.00 0.00 H new ATOM 0 HD21 ASN A 55 1.348 13.740 10.459 1.00 0.00 H new ATOM 0 HD22 ASN A 55 -0.140 13.244 9.647 1.00 0.00 H new ATOM 841 N HIS A 56 -1.680 14.079 5.258 1.00 0.00 N ATOM 842 CA HIS A 56 -2.261 14.124 3.921 1.00 0.00 C ATOM 843 C HIS A 56 -3.727 13.701 3.950 1.00 0.00 C ATOM 844 O HIS A 56 -4.055 12.518 4.028 1.00 0.00 O ATOM 845 CB HIS A 56 -1.476 13.218 2.971 1.00 0.00 C ATOM 846 CG HIS A 56 0.009 13.353 3.105 1.00 0.00 C ATOM 847 ND1 HIS A 56 0.751 14.263 2.382 1.00 0.00 N ATOM 848 CD2 HIS A 56 0.891 12.687 3.887 1.00 0.00 C ATOM 849 CE1 HIS A 56 2.026 14.149 2.712 1.00 0.00 C ATOM 850 NE2 HIS A 56 2.137 13.200 3.624 1.00 0.00 N ATOM 0 H HIS A 56 -1.415 13.145 5.571 1.00 0.00 H new ATOM 0 HA HIS A 56 -2.205 15.152 3.562 1.00 0.00 H new ATOM 0 HB2 HIS A 56 -1.756 12.181 3.156 1.00 0.00 H new ATOM 0 HB3 HIS A 56 -1.762 13.447 1.944 1.00 0.00 H new ATOM 0 HD2 HIS A 56 0.658 11.899 4.587 1.00 0.00 H new ATOM 0 HE1 HIS A 56 2.839 14.733 2.305 1.00 0.00 H new ATOM 0 HE2 HIS A 56 3.007 12.897 4.062 1.00 0.00 H new ATOM 858 N PRO A 57 -4.630 14.691 3.888 1.00 0.00 N ATOM 859 CA PRO A 57 -6.075 14.447 3.907 1.00 0.00 C ATOM 860 C PRO A 57 -6.567 13.785 2.624 1.00 0.00 C ATOM 861 O PRO A 57 -7.473 12.953 2.653 1.00 0.00 O ATOM 862 CB PRO A 57 -6.670 15.850 4.047 1.00 0.00 C ATOM 863 CG PRO A 57 -5.636 16.759 3.479 1.00 0.00 C ATOM 864 CD PRO A 57 -4.309 16.126 3.795 1.00 0.00 C ATOM 0 HA PRO A 57 -6.363 13.766 4.707 1.00 0.00 H new ATOM 0 HB2 PRO A 57 -7.613 15.936 3.506 1.00 0.00 H new ATOM 0 HB3 PRO A 57 -6.878 16.090 5.090 1.00 0.00 H new ATOM 0 HG2 PRO A 57 -5.767 16.875 2.403 1.00 0.00 H new ATOM 0 HG3 PRO A 57 -5.708 17.754 3.918 1.00 0.00 H new ATOM 0 HD2 PRO A 57 -3.573 16.324 3.015 1.00 0.00 H new ATOM 0 HD3 PRO A 57 -3.894 16.506 4.728 1.00 0.00 H new ATOM 872 N GLU A 58 -5.964 14.161 1.501 1.00 0.00 N ATOM 873 CA GLU A 58 -6.343 13.603 0.208 1.00 0.00 C ATOM 874 C GLU A 58 -5.925 12.139 0.103 1.00 0.00 C ATOM 875 O GLU A 58 -6.652 11.314 -0.448 1.00 0.00 O ATOM 876 CB GLU A 58 -5.706 14.409 -0.927 1.00 0.00 C ATOM 877 CG GLU A 58 -4.195 14.524 -0.818 1.00 0.00 C ATOM 878 CD GLU A 58 -3.537 14.844 -2.146 1.00 0.00 C ATOM 879 OE1 GLU A 58 -3.596 16.017 -2.569 1.00 0.00 O ATOM 880 OE2 GLU A 58 -2.963 13.922 -2.762 1.00 0.00 O ATOM 0 H GLU A 58 -5.212 14.849 1.460 1.00 0.00 H new ATOM 0 HA GLU A 58 -7.428 13.660 0.121 1.00 0.00 H new ATOM 0 HB2 GLU A 58 -5.959 13.942 -1.879 1.00 0.00 H new ATOM 0 HB3 GLU A 58 -6.138 15.410 -0.938 1.00 0.00 H new ATOM 0 HG2 GLU A 58 -3.945 15.301 -0.096 1.00 0.00 H new ATOM 0 HG3 GLU A 58 -3.790 13.588 -0.432 1.00 0.00 H new ATOM 887 N GLU A 59 -4.748 11.826 0.636 1.00 0.00 N ATOM 888 CA GLU A 59 -4.233 10.463 0.602 1.00 0.00 C ATOM 889 C GLU A 59 -5.064 9.544 1.493 1.00 0.00 C ATOM 890 O GLU A 59 -5.284 8.378 1.167 1.00 0.00 O ATOM 891 CB GLU A 59 -2.769 10.435 1.047 1.00 0.00 C ATOM 892 CG GLU A 59 -1.839 11.212 0.130 1.00 0.00 C ATOM 893 CD GLU A 59 -1.516 10.460 -1.146 1.00 0.00 C ATOM 894 OE1 GLU A 59 -2.456 9.943 -1.786 1.00 0.00 O ATOM 895 OE2 GLU A 59 -0.322 10.388 -1.505 1.00 0.00 O ATOM 0 H GLU A 59 -4.134 12.498 1.096 1.00 0.00 H new ATOM 0 HA GLU A 59 -4.300 10.103 -0.425 1.00 0.00 H new ATOM 0 HB2 GLU A 59 -2.697 10.844 2.055 1.00 0.00 H new ATOM 0 HB3 GLU A 59 -2.433 9.399 1.098 1.00 0.00 H new ATOM 0 HG2 GLU A 59 -2.299 12.168 -0.122 1.00 0.00 H new ATOM 0 HG3 GLU A 59 -0.913 11.434 0.661 1.00 0.00 H new ATOM 902 N PHE A 60 -5.522 10.079 2.620 1.00 0.00 N ATOM 903 CA PHE A 60 -6.328 9.308 3.560 1.00 0.00 C ATOM 904 C PHE A 60 -7.675 8.940 2.946 1.00 0.00 C ATOM 905 O PHE A 60 -8.007 7.761 2.813 1.00 0.00 O ATOM 906 CB PHE A 60 -6.542 10.101 4.850 1.00 0.00 C ATOM 907 CG PHE A 60 -7.627 9.541 5.725 1.00 0.00 C ATOM 908 CD1 PHE A 60 -7.526 8.259 6.241 1.00 0.00 C ATOM 909 CD2 PHE A 60 -8.747 10.296 6.032 1.00 0.00 C ATOM 910 CE1 PHE A 60 -8.523 7.741 7.046 1.00 0.00 C ATOM 911 CE2 PHE A 60 -9.748 9.783 6.836 1.00 0.00 C ATOM 912 CZ PHE A 60 -9.635 8.504 7.345 1.00 0.00 C ATOM 0 H PHE A 60 -5.349 11.043 2.905 1.00 0.00 H new ATOM 0 HA PHE A 60 -5.791 8.388 3.792 1.00 0.00 H new ATOM 0 HB2 PHE A 60 -5.608 10.124 5.412 1.00 0.00 H new ATOM 0 HB3 PHE A 60 -6.787 11.133 4.597 1.00 0.00 H new ATOM 0 HD1 PHE A 60 -6.659 7.658 6.012 1.00 0.00 H new ATOM 0 HD2 PHE A 60 -8.839 11.298 5.639 1.00 0.00 H new ATOM 0 HE1 PHE A 60 -8.433 6.740 7.441 1.00 0.00 H new ATOM 0 HE2 PHE A 60 -10.617 10.382 7.066 1.00 0.00 H new ATOM 0 HZ PHE A 60 -10.414 8.101 7.975 1.00 0.00 H new ATOM 922 N CYS A 61 -8.447 9.955 2.575 1.00 0.00 N ATOM 923 CA CYS A 61 -9.760 9.739 1.977 1.00 0.00 C ATOM 924 C CYS A 61 -9.684 8.705 0.859 1.00 0.00 C ATOM 925 O CYS A 61 -10.410 7.711 0.870 1.00 0.00 O ATOM 926 CB CYS A 61 -10.319 11.055 1.434 1.00 0.00 C ATOM 927 SG CYS A 61 -12.125 11.139 1.417 1.00 0.00 S ATOM 0 H CYS A 61 -8.187 10.936 2.678 1.00 0.00 H new ATOM 0 HA CYS A 61 -10.427 9.362 2.752 1.00 0.00 H new ATOM 0 HB2 CYS A 61 -9.933 11.877 2.037 1.00 0.00 H new ATOM 0 HB3 CYS A 61 -9.950 11.203 0.419 1.00 0.00 H new ATOM 0 HG CYS A 61 -12.501 12.290 0.944 1.00 0.00 H new ATOM 933 N GLU A 62 -8.802 8.948 -0.106 1.00 0.00 N ATOM 934 CA GLU A 62 -8.634 8.038 -1.233 1.00 0.00 C ATOM 935 C GLU A 62 -8.440 6.603 -0.750 1.00 0.00 C ATOM 936 O GLU A 62 -8.933 5.657 -1.365 1.00 0.00 O ATOM 937 CB GLU A 62 -7.440 8.465 -2.089 1.00 0.00 C ATOM 938 CG GLU A 62 -7.648 9.789 -2.806 1.00 0.00 C ATOM 939 CD GLU A 62 -8.443 9.638 -4.089 1.00 0.00 C ATOM 940 OE1 GLU A 62 -9.517 9.003 -4.051 1.00 0.00 O ATOM 941 OE2 GLU A 62 -7.990 10.156 -5.131 1.00 0.00 O ATOM 0 H GLU A 62 -8.194 9.766 -0.130 1.00 0.00 H new ATOM 0 HA GLU A 62 -9.539 8.080 -1.838 1.00 0.00 H new ATOM 0 HB2 GLU A 62 -6.557 8.540 -1.454 1.00 0.00 H new ATOM 0 HB3 GLU A 62 -7.237 7.689 -2.827 1.00 0.00 H new ATOM 0 HG2 GLU A 62 -8.166 10.481 -2.141 1.00 0.00 H new ATOM 0 HG3 GLU A 62 -6.678 10.231 -3.034 1.00 0.00 H new ATOM 948 N PHE A 63 -7.718 6.450 0.355 1.00 0.00 N ATOM 949 CA PHE A 63 -7.457 5.131 0.921 1.00 0.00 C ATOM 950 C PHE A 63 -8.718 4.553 1.556 1.00 0.00 C ATOM 951 O PHE A 63 -8.839 3.340 1.730 1.00 0.00 O ATOM 952 CB PHE A 63 -6.339 5.212 1.961 1.00 0.00 C ATOM 953 CG PHE A 63 -6.443 4.168 3.036 1.00 0.00 C ATOM 954 CD1 PHE A 63 -7.335 4.322 4.085 1.00 0.00 C ATOM 955 CD2 PHE A 63 -5.649 3.033 2.997 1.00 0.00 C ATOM 956 CE1 PHE A 63 -7.434 3.363 5.076 1.00 0.00 C ATOM 957 CE2 PHE A 63 -5.744 2.071 3.985 1.00 0.00 C ATOM 958 CZ PHE A 63 -6.637 2.236 5.026 1.00 0.00 C ATOM 0 H PHE A 63 -7.303 7.222 0.876 1.00 0.00 H new ATOM 0 HA PHE A 63 -7.144 4.471 0.112 1.00 0.00 H new ATOM 0 HB2 PHE A 63 -5.378 5.109 1.458 1.00 0.00 H new ATOM 0 HB3 PHE A 63 -6.354 6.200 2.422 1.00 0.00 H new ATOM 0 HD1 PHE A 63 -7.960 5.201 4.129 1.00 0.00 H new ATOM 0 HD2 PHE A 63 -4.949 2.899 2.186 1.00 0.00 H new ATOM 0 HE1 PHE A 63 -8.134 3.495 5.888 1.00 0.00 H new ATOM 0 HE2 PHE A 63 -5.120 1.190 3.943 1.00 0.00 H new ATOM 0 HZ PHE A 63 -6.712 1.485 5.799 1.00 0.00 H new ATOM 968 N VAL A 64 -9.655 5.430 1.902 1.00 0.00 N ATOM 969 CA VAL A 64 -10.907 5.008 2.518 1.00 0.00 C ATOM 970 C VAL A 64 -12.106 5.451 1.687 1.00 0.00 C ATOM 971 O VAL A 64 -12.618 6.558 1.856 1.00 0.00 O ATOM 972 CB VAL A 64 -11.049 5.571 3.945 1.00 0.00 C ATOM 973 CG1 VAL A 64 -10.795 7.071 3.954 1.00 0.00 C ATOM 974 CG2 VAL A 64 -12.425 5.252 4.509 1.00 0.00 C ATOM 0 H VAL A 64 -9.571 6.437 1.766 1.00 0.00 H new ATOM 0 HA VAL A 64 -10.884 3.919 2.566 1.00 0.00 H new ATOM 0 HB VAL A 64 -10.302 5.096 4.581 1.00 0.00 H new ATOM 0 HG11 VAL A 64 -10.900 7.452 4.970 1.00 0.00 H new ATOM 0 HG12 VAL A 64 -9.786 7.271 3.593 1.00 0.00 H new ATOM 0 HG13 VAL A 64 -11.517 7.566 3.305 1.00 0.00 H new ATOM 0 HG21 VAL A 64 -12.508 5.657 5.518 1.00 0.00 H new ATOM 0 HG22 VAL A 64 -13.191 5.699 3.875 1.00 0.00 H new ATOM 0 HG23 VAL A 64 -12.564 4.171 4.540 1.00 0.00 H new