USER MOD reduce.3.24.130724 H: found=0, std=0, add=486, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 485 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 Single : A 22 SER OG : rot -54:sc= 0.491 USER MOD Single : A 29 MET CE :methyl -139:sc= -4.96 (180deg=-11.9!) USER MOD Single : A 30 SER OG : rot -137:sc= -1.1 USER MOD Single : A 41 TYR OH : rot -28:sc= 0.00729 USER MOD Single : A 47 HIS : no HD1:sc= -0.0244 X(o=-0.024,f=-0.044) USER MOD Single : A 48 ASN : amide:sc= -0.0718 X(o=-0.072,f=-0.056) USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 60 THR OG1 : rot -81:sc= 0.519 USER MOD Single : A 70 GLN : amide:sc= 0 X(o=0,f=-0.072) USER MOD Single : A 74 HIS : no HD1:sc= -1.96 K(o=-2,f=-2.7) USER MOD Single : A 75 LYS NZ :NH3+ -160:sc= 0.00397 (180deg=0) USER MOD Single : A 81 THR OG1 : rot 62:sc= -1.75! USER MOD Single : A 83 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 85 SER OG : rot 180:sc= 0 USER MOD Single : A 86 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 22 -4.251 5.045 -11.750 1.00 43.11 N ATOM 2 CA SER A 22 -4.111 3.598 -11.864 1.00 4.13 C ATOM 3 C SER A 22 -3.198 3.053 -10.769 1.00 51.12 C ATOM 4 O SER A 22 -2.305 2.249 -11.033 1.00 52.00 O ATOM 5 CB SER A 22 -3.555 3.225 -13.239 1.00 70.34 C ATOM 6 OG SER A 22 -3.516 1.818 -13.409 1.00 4.40 O ATOM 0 HA SER A 22 -5.098 3.152 -11.746 1.00 4.13 H new ATOM 0 HB2 SER A 22 -4.173 3.672 -14.018 1.00 70.34 H new ATOM 0 HB3 SER A 22 -2.552 3.636 -13.353 1.00 70.34 H new ATOM 0 HG SER A 22 -3.015 1.413 -12.670 1.00 4.40 H new ATOM 12 N GLY A 23 -3.430 3.498 -9.538 1.00 11.12 N ATOM 13 CA GLY A 23 -2.622 3.045 -8.421 1.00 4.41 C ATOM 14 C GLY A 23 -2.523 4.082 -7.319 1.00 32.41 C ATOM 15 O GLY A 23 -3.504 4.359 -6.628 1.00 55.31 O ATOM 0 H GLY A 23 -4.163 4.164 -9.294 1.00 11.12 H new ATOM 0 HA2 GLY A 23 -3.050 2.128 -8.016 1.00 4.41 H new ATOM 0 HA3 GLY A 23 -1.621 2.800 -8.776 1.00 4.41 H new ATOM 19 N LEU A 24 -1.336 4.654 -7.152 1.00 12.12 N ATOM 20 CA LEU A 24 -1.112 5.665 -6.124 1.00 52.02 C ATOM 21 C LEU A 24 -0.550 6.945 -6.733 1.00 44.32 C ATOM 22 O LEU A 24 0.113 6.913 -7.770 1.00 14.05 O ATOM 23 CB LEU A 24 -0.156 5.132 -5.056 1.00 62.41 C ATOM 24 CG LEU A 24 -0.669 3.958 -4.221 1.00 72.24 C ATOM 25 CD1 LEU A 24 -0.384 2.639 -4.923 1.00 22.12 C ATOM 26 CD2 LEU A 24 -0.041 3.974 -2.835 1.00 61.25 C ATOM 0 H LEU A 24 -0.514 4.435 -7.715 1.00 12.12 H new ATOM 0 HA LEU A 24 -2.071 5.896 -5.661 1.00 52.02 H new ATOM 0 HB2 LEU A 24 0.769 4.827 -5.545 1.00 62.41 H new ATOM 0 HB3 LEU A 24 0.095 5.950 -4.381 1.00 62.41 H new ATOM 0 HG LEU A 24 -1.748 4.061 -4.109 1.00 72.24 H new ATOM 0 HD11 LEU A 24 -0.756 1.815 -4.314 1.00 22.12 H new ATOM 0 HD12 LEU A 24 -0.882 2.628 -5.892 1.00 22.12 H new ATOM 0 HD13 LEU A 24 0.691 2.528 -5.066 1.00 22.12 H new ATOM 0 HD21 LEU A 24 -0.418 3.131 -2.255 1.00 61.25 H new ATOM 0 HD22 LEU A 24 1.042 3.897 -2.926 1.00 61.25 H new ATOM 0 HD23 LEU A 24 -0.297 4.905 -2.330 1.00 61.25 H new ATOM 38 N GLY A 25 -0.816 8.072 -6.080 1.00 54.41 N ATOM 39 CA GLY A 25 -0.328 9.348 -6.571 1.00 24.31 C ATOM 40 C GLY A 25 -1.106 10.521 -6.011 1.00 12.52 C ATOM 41 O GLY A 25 -2.097 10.954 -6.599 1.00 22.14 O ATOM 0 H GLY A 25 -1.361 8.124 -5.219 1.00 54.41 H new ATOM 0 HA2 GLY A 25 0.725 9.456 -6.309 1.00 24.31 H new ATOM 0 HA3 GLY A 25 -0.389 9.362 -7.659 1.00 24.31 H new ATOM 45 N GLU A 26 -0.658 11.037 -4.870 1.00 60.32 N ATOM 46 CA GLU A 26 -1.322 12.166 -4.230 1.00 10.11 C ATOM 47 C GLU A 26 -0.421 13.398 -4.228 1.00 62.52 C ATOM 48 O GLU A 26 -0.722 14.401 -4.873 1.00 53.21 O ATOM 49 CB GLU A 26 -1.717 11.808 -2.796 1.00 32.32 C ATOM 50 CG GLU A 26 -2.951 10.925 -2.707 1.00 23.11 C ATOM 51 CD GLU A 26 -2.757 9.744 -1.775 1.00 52.31 C ATOM 52 OE1 GLU A 26 -2.403 9.970 -0.599 1.00 21.41 O ATOM 53 OE2 GLU A 26 -2.960 8.596 -2.222 1.00 25.14 O ATOM 0 H GLU A 26 0.161 10.691 -4.371 1.00 60.32 H new ATOM 0 HA GLU A 26 -2.222 12.396 -4.801 1.00 10.11 H new ATOM 0 HB2 GLU A 26 -0.882 11.300 -2.314 1.00 32.32 H new ATOM 0 HB3 GLU A 26 -1.897 12.727 -2.237 1.00 32.32 H new ATOM 0 HG2 GLU A 26 -3.796 11.521 -2.361 1.00 23.11 H new ATOM 0 HG3 GLU A 26 -3.205 10.560 -3.702 1.00 23.11 H new ATOM 60 N ALA A 27 0.686 13.312 -3.498 1.00 3.22 N ATOM 61 CA ALA A 27 1.632 14.418 -3.413 1.00 23.24 C ATOM 62 C ALA A 27 2.780 14.236 -4.400 1.00 72.23 C ATOM 63 O ALA A 27 3.872 14.767 -4.203 1.00 32.01 O ATOM 64 CB ALA A 27 2.169 14.545 -1.995 1.00 0.14 C ATOM 0 H ALA A 27 0.950 12.488 -2.957 1.00 3.22 H new ATOM 0 HA ALA A 27 1.104 15.335 -3.674 1.00 23.24 H new ATOM 0 HB1 ALA A 27 2.874 15.375 -1.946 1.00 0.14 H new ATOM 0 HB2 ALA A 27 1.343 14.730 -1.308 1.00 0.14 H new ATOM 0 HB3 ALA A 27 2.675 13.622 -1.714 1.00 0.14 H new ATOM 70 N GLY A 28 2.525 13.480 -5.464 1.00 52.33 N ATOM 71 CA GLY A 28 3.547 13.241 -6.466 1.00 52.15 C ATOM 72 C GLY A 28 3.980 14.513 -7.168 1.00 1.23 C ATOM 73 O GLY A 28 3.149 15.351 -7.517 1.00 2.13 O ATOM 0 H GLY A 28 1.629 13.029 -5.650 1.00 52.33 H new ATOM 0 HA2 GLY A 28 4.413 12.778 -5.994 1.00 52.15 H new ATOM 0 HA3 GLY A 28 3.169 12.533 -7.204 1.00 52.15 H new ATOM 77 N MET A 29 5.285 14.659 -7.373 1.00 61.31 N ATOM 78 CA MET A 29 5.827 15.839 -8.037 1.00 71.31 C ATOM 79 C MET A 29 5.145 17.107 -7.534 1.00 33.21 C ATOM 80 O MET A 29 4.917 18.045 -8.298 1.00 12.05 O ATOM 81 CB MET A 29 5.656 15.721 -9.553 1.00 22.22 C ATOM 82 CG MET A 29 4.206 15.764 -10.006 1.00 40.13 C ATOM 83 SD MET A 29 4.037 16.178 -11.753 1.00 75.21 S ATOM 84 CE MET A 29 3.032 14.811 -12.329 1.00 23.02 C ATOM 0 H MET A 29 5.987 13.975 -7.089 1.00 61.31 H new ATOM 0 HA MET A 29 6.890 15.902 -7.802 1.00 71.31 H new ATOM 0 HB2 MET A 29 6.203 16.530 -10.036 1.00 22.22 H new ATOM 0 HB3 MET A 29 6.106 14.787 -9.890 1.00 22.22 H new ATOM 0 HG2 MET A 29 3.742 14.795 -9.819 1.00 40.13 H new ATOM 0 HG3 MET A 29 3.664 16.497 -9.409 1.00 40.13 H new ATOM 0 HE1 MET A 29 3.396 14.476 -13.300 1.00 23.02 H new ATOM 0 HE2 MET A 29 3.093 13.989 -11.616 1.00 23.02 H new ATOM 0 HE3 MET A 29 1.995 15.135 -12.422 1.00 23.02 H new ATOM 94 N SER A 30 4.821 17.128 -6.245 1.00 30.11 N ATOM 95 CA SER A 30 4.161 18.280 -5.641 1.00 70.52 C ATOM 96 C SER A 30 5.160 19.402 -5.379 1.00 10.33 C ATOM 97 O SER A 30 5.198 20.396 -6.103 1.00 52.24 O ATOM 98 CB SER A 30 3.477 17.875 -4.334 1.00 74.42 C ATOM 99 OG SER A 30 2.328 17.082 -4.584 1.00 5.41 O ATOM 0 H SER A 30 5.005 16.361 -5.599 1.00 30.11 H new ATOM 0 HA SER A 30 3.407 18.644 -6.339 1.00 70.52 H new ATOM 0 HB2 SER A 30 4.177 17.320 -3.710 1.00 74.42 H new ATOM 0 HB3 SER A 30 3.193 18.768 -3.777 1.00 74.42 H new ATOM 0 HG SER A 30 1.597 17.372 -4.000 1.00 5.41 H new ATOM 105 N ALA A 31 5.968 19.235 -4.337 1.00 13.54 N ATOM 106 CA ALA A 31 6.969 20.233 -3.979 1.00 34.25 C ATOM 107 C ALA A 31 7.915 20.503 -5.143 1.00 43.20 C ATOM 108 O ALA A 31 8.535 21.564 -5.218 1.00 0.24 O ATOM 109 CB ALA A 31 7.751 19.780 -2.754 1.00 75.24 C ATOM 0 H ALA A 31 5.949 18.418 -3.726 1.00 13.54 H new ATOM 0 HA ALA A 31 6.452 21.163 -3.743 1.00 34.25 H new ATOM 0 HB1 ALA A 31 8.495 20.534 -2.498 1.00 75.24 H new ATOM 0 HB2 ALA A 31 7.068 19.645 -1.916 1.00 75.24 H new ATOM 0 HB3 ALA A 31 8.251 18.836 -2.970 1.00 75.24 H new ATOM 115 N TRP A 32 8.022 19.538 -6.048 1.00 63.44 N ATOM 116 CA TRP A 32 8.895 19.672 -7.209 1.00 51.14 C ATOM 117 C TRP A 32 8.416 20.795 -8.123 1.00 4.32 C ATOM 118 O TRP A 32 9.209 21.623 -8.573 1.00 5.53 O ATOM 119 CB TRP A 32 8.951 18.356 -7.986 1.00 23.40 C ATOM 120 CG TRP A 32 9.884 18.397 -9.158 1.00 41.04 C ATOM 121 CD1 TRP A 32 11.249 18.377 -9.121 1.00 21.01 C ATOM 122 CD2 TRP A 32 9.520 18.468 -10.541 1.00 73.52 C ATOM 123 NE1 TRP A 32 11.755 18.431 -10.397 1.00 63.22 N ATOM 124 CE2 TRP A 32 10.715 18.486 -11.287 1.00 11.05 C ATOM 125 CE3 TRP A 32 8.301 18.515 -11.222 1.00 75.35 C ATOM 126 CZ2 TRP A 32 10.724 18.551 -12.677 1.00 74.03 C ATOM 127 CZ3 TRP A 32 8.311 18.579 -12.603 1.00 11.42 C ATOM 128 CH2 TRP A 32 9.516 18.596 -13.318 1.00 55.34 C ATOM 0 H TRP A 32 7.515 18.654 -6.001 1.00 63.44 H new ATOM 0 HA TRP A 32 9.895 19.919 -6.853 1.00 51.14 H new ATOM 0 HB2 TRP A 32 9.261 17.557 -7.312 1.00 23.40 H new ATOM 0 HB3 TRP A 32 7.950 18.107 -8.337 1.00 23.40 H new ATOM 0 HD1 TRP A 32 11.843 18.326 -8.221 1.00 21.01 H new ATOM 0 HE1 TRP A 32 12.745 18.430 -10.642 1.00 63.22 H new ATOM 0 HE3 TRP A 32 7.367 18.502 -10.679 1.00 75.35 H new ATOM 0 HZ2 TRP A 32 11.651 18.565 -13.230 1.00 74.03 H new ATOM 0 HZ3 TRP A 32 7.375 18.617 -13.140 1.00 11.42 H new ATOM 0 HH2 TRP A 32 9.491 18.646 -14.397 1.00 55.34 H new ATOM 139 N LEU A 33 7.116 20.819 -8.393 1.00 61.52 N ATOM 140 CA LEU A 33 6.532 21.842 -9.254 1.00 33.54 C ATOM 141 C LEU A 33 6.542 23.203 -8.566 1.00 25.24 C ATOM 142 O LEU A 33 6.338 24.234 -9.206 1.00 13.44 O ATOM 143 CB LEU A 33 5.100 21.460 -9.632 1.00 54.14 C ATOM 144 CG LEU A 33 4.954 20.413 -10.737 1.00 32.32 C ATOM 145 CD1 LEU A 33 3.686 19.598 -10.535 1.00 73.34 C ATOM 146 CD2 LEU A 33 4.951 21.078 -12.106 1.00 32.34 C ATOM 0 H LEU A 33 6.446 20.142 -8.028 1.00 61.52 H new ATOM 0 HA LEU A 33 7.136 21.909 -10.159 1.00 33.54 H new ATOM 0 HB2 LEU A 33 4.596 21.089 -8.739 1.00 54.14 H new ATOM 0 HB3 LEU A 33 4.574 22.363 -9.943 1.00 54.14 H new ATOM 0 HG LEU A 33 5.808 19.737 -10.686 1.00 32.32 H new ATOM 0 HD11 LEU A 33 3.599 18.858 -11.331 1.00 73.34 H new ATOM 0 HD12 LEU A 33 3.729 19.091 -9.571 1.00 73.34 H new ATOM 0 HD13 LEU A 33 2.820 20.260 -10.559 1.00 73.34 H new ATOM 0 HD21 LEU A 33 4.846 20.317 -12.880 1.00 32.34 H new ATOM 0 HD22 LEU A 33 4.117 21.777 -12.169 1.00 32.34 H new ATOM 0 HD23 LEU A 33 5.888 21.616 -12.251 1.00 32.34 H new ATOM 158 N ARG A 34 6.785 23.198 -7.259 1.00 33.21 N ATOM 159 CA ARG A 34 6.823 24.432 -6.484 1.00 44.33 C ATOM 160 C ARG A 34 8.133 25.179 -6.717 1.00 43.53 C ATOM 161 O ARG A 34 8.201 26.398 -6.557 1.00 24.30 O ATOM 162 CB ARG A 34 6.654 24.130 -4.994 1.00 65.12 C ATOM 163 CG ARG A 34 5.244 24.368 -4.480 1.00 50.25 C ATOM 164 CD ARG A 34 4.258 23.379 -5.081 1.00 32.40 C ATOM 165 NE ARG A 34 3.507 22.662 -4.053 1.00 51.34 N ATOM 166 CZ ARG A 34 2.481 23.187 -3.393 1.00 11.12 C ATOM 167 NH1 ARG A 34 2.085 24.426 -3.652 1.00 24.25 N ATOM 168 NH2 ARG A 34 1.848 22.472 -2.472 1.00 12.14 N ATOM 0 H ARG A 34 6.958 22.353 -6.715 1.00 33.21 H new ATOM 0 HA ARG A 34 5.999 25.065 -6.815 1.00 44.33 H new ATOM 0 HB2 ARG A 34 6.928 23.091 -4.809 1.00 65.12 H new ATOM 0 HB3 ARG A 34 7.348 24.749 -4.426 1.00 65.12 H new ATOM 0 HG2 ARG A 34 5.232 24.281 -3.394 1.00 50.25 H new ATOM 0 HG3 ARG A 34 4.934 25.385 -4.722 1.00 50.25 H new ATOM 0 HD2 ARG A 34 3.564 23.910 -5.733 1.00 32.40 H new ATOM 0 HD3 ARG A 34 4.796 22.663 -5.703 1.00 32.40 H new ATOM 0 HE ARG A 34 3.786 21.706 -3.830 1.00 51.34 H new ATOM 0 HH11 ARG A 34 2.569 24.979 -4.360 1.00 24.25 H new ATOM 0 HH12 ARG A 34 1.297 24.826 -3.143 1.00 24.25 H new ATOM 0 HH21 ARG A 34 2.149 21.519 -2.270 1.00 12.14 H new ATOM 0 HH22 ARG A 34 1.060 22.876 -1.965 1.00 12.14 H new ATOM 182 N ALA A 35 9.171 24.440 -7.096 1.00 52.40 N ATOM 183 CA ALA A 35 10.478 25.033 -7.352 1.00 73.24 C ATOM 184 C ALA A 35 10.401 26.072 -8.466 1.00 35.30 C ATOM 185 O ALA A 35 11.260 26.948 -8.571 1.00 34.33 O ATOM 186 CB ALA A 35 11.487 23.951 -7.706 1.00 63.14 C ATOM 0 H ALA A 35 9.132 23.430 -7.232 1.00 52.40 H new ATOM 0 HA ALA A 35 10.806 25.537 -6.443 1.00 73.24 H new ATOM 0 HB1 ALA A 35 12.459 24.407 -7.895 1.00 63.14 H new ATOM 0 HB2 ALA A 35 11.571 23.247 -6.878 1.00 63.14 H new ATOM 0 HB3 ALA A 35 11.155 23.422 -8.599 1.00 63.14 H new ATOM 192 N ILE A 36 9.368 25.968 -9.295 1.00 74.22 N ATOM 193 CA ILE A 36 9.179 26.899 -10.400 1.00 42.25 C ATOM 194 C ILE A 36 7.814 27.575 -10.323 1.00 64.04 C ATOM 195 O ILE A 36 7.652 28.720 -10.743 1.00 4.12 O ATOM 196 CB ILE A 36 9.313 26.192 -11.762 1.00 30.41 C ATOM 197 CG1 ILE A 36 8.694 24.794 -11.698 1.00 21.33 C ATOM 198 CG2 ILE A 36 10.775 26.111 -12.176 1.00 12.24 C ATOM 199 CD1 ILE A 36 8.042 24.361 -12.992 1.00 43.55 C ATOM 0 H ILE A 36 8.649 25.248 -9.222 1.00 74.22 H new ATOM 0 HA ILE A 36 9.961 27.654 -10.313 1.00 42.25 H new ATOM 0 HB ILE A 36 8.776 26.774 -12.511 1.00 30.41 H new ATOM 0 HG12 ILE A 36 9.469 24.075 -11.433 1.00 21.33 H new ATOM 0 HG13 ILE A 36 7.951 24.771 -10.901 1.00 21.33 H new ATOM 0 HG21 ILE A 36 10.853 25.609 -13.140 1.00 12.24 H new ATOM 0 HG22 ILE A 36 11.187 27.117 -12.257 1.00 12.24 H new ATOM 0 HG23 ILE A 36 11.334 25.549 -11.428 1.00 12.24 H new ATOM 0 HD11 ILE A 36 7.625 23.361 -12.873 1.00 43.55 H new ATOM 0 HD12 ILE A 36 7.245 25.058 -13.249 1.00 43.55 H new ATOM 0 HD13 ILE A 36 8.786 24.351 -13.789 1.00 43.55 H new ATOM 211 N GLY A 37 6.834 26.858 -9.782 1.00 64.40 N ATOM 212 CA GLY A 37 5.496 27.405 -9.658 1.00 20.32 C ATOM 213 C GLY A 37 4.544 26.849 -10.698 1.00 53.31 C ATOM 214 O GLY A 37 3.814 27.600 -11.346 1.00 54.43 O ATOM 0 H GLY A 37 6.943 25.908 -9.427 1.00 64.40 H new ATOM 0 HA2 GLY A 37 5.109 27.188 -8.662 1.00 20.32 H new ATOM 0 HA3 GLY A 37 5.540 28.490 -9.753 1.00 20.32 H new ATOM 218 N LEU A 38 4.551 25.531 -10.861 1.00 21.14 N ATOM 219 CA LEU A 38 3.682 24.875 -11.831 1.00 61.25 C ATOM 220 C LEU A 38 2.905 23.733 -11.183 1.00 44.41 C ATOM 221 O LEU A 38 2.521 22.774 -11.851 1.00 2.00 O ATOM 222 CB LEU A 38 4.506 24.344 -13.006 1.00 20.22 C ATOM 223 CG LEU A 38 4.786 25.338 -14.133 1.00 50.03 C ATOM 224 CD1 LEU A 38 5.485 24.646 -15.294 1.00 14.44 C ATOM 225 CD2 LEU A 38 3.494 25.993 -14.600 1.00 30.30 C ATOM 0 H LEU A 38 5.149 24.895 -10.334 1.00 21.14 H new ATOM 0 HA LEU A 38 2.968 25.612 -12.199 1.00 61.25 H new ATOM 0 HB2 LEU A 38 5.460 23.984 -12.621 1.00 20.22 H new ATOM 0 HB3 LEU A 38 3.987 23.483 -13.428 1.00 20.22 H new ATOM 0 HG LEU A 38 5.446 26.116 -13.750 1.00 50.03 H new ATOM 0 HD11 LEU A 38 5.676 25.369 -16.087 1.00 14.44 H new ATOM 0 HD12 LEU A 38 6.430 24.225 -14.951 1.00 14.44 H new ATOM 0 HD13 LEU A 38 4.850 23.847 -15.677 1.00 14.44 H new ATOM 0 HD21 LEU A 38 3.713 26.697 -15.402 1.00 30.30 H new ATOM 0 HD22 LEU A 38 2.809 25.228 -14.966 1.00 30.30 H new ATOM 0 HD23 LEU A 38 3.033 26.524 -13.767 1.00 30.30 H new ATOM 237 N GLU A 39 2.676 23.846 -9.878 1.00 45.14 N ATOM 238 CA GLU A 39 1.944 22.824 -9.141 1.00 30.51 C ATOM 239 C GLU A 39 0.481 22.785 -9.572 1.00 15.23 C ATOM 240 O GLU A 39 -0.209 21.785 -9.375 1.00 35.21 O ATOM 241 CB GLU A 39 2.037 23.083 -7.636 1.00 3.31 C ATOM 242 CG GLU A 39 1.078 22.241 -6.812 1.00 62.41 C ATOM 243 CD GLU A 39 -0.251 22.932 -6.576 1.00 63.22 C ATOM 244 OE1 GLU A 39 -0.243 24.080 -6.084 1.00 24.52 O ATOM 245 OE2 GLU A 39 -1.298 22.326 -6.883 1.00 72.44 O ATOM 0 H GLU A 39 2.987 24.635 -9.311 1.00 45.14 H new ATOM 0 HA GLU A 39 2.397 21.858 -9.364 1.00 30.51 H new ATOM 0 HB2 GLU A 39 3.057 22.886 -7.305 1.00 3.31 H new ATOM 0 HB3 GLU A 39 1.838 24.137 -7.445 1.00 3.31 H new ATOM 0 HG2 GLU A 39 0.905 21.292 -7.320 1.00 62.41 H new ATOM 0 HG3 GLU A 39 1.538 22.009 -5.851 1.00 62.41 H new ATOM 252 N ARG A 40 0.014 23.882 -10.160 1.00 1.02 N ATOM 253 CA ARG A 40 -1.367 23.975 -10.617 1.00 11.31 C ATOM 254 C ARG A 40 -1.651 22.941 -11.703 1.00 14.54 C ATOM 255 O ARG A 40 -2.800 22.556 -11.922 1.00 12.33 O ATOM 256 CB ARG A 40 -1.657 25.381 -11.147 1.00 74.52 C ATOM 257 CG ARG A 40 -1.159 26.490 -10.236 1.00 42.32 C ATOM 258 CD ARG A 40 -1.888 27.798 -10.501 1.00 41.31 C ATOM 259 NE ARG A 40 -1.265 28.922 -9.808 1.00 3.52 N ATOM 260 CZ ARG A 40 -1.858 30.098 -9.633 1.00 30.05 C ATOM 261 NH1 ARG A 40 -3.083 30.302 -10.097 1.00 60.11 N ATOM 262 NH2 ARG A 40 -1.226 31.072 -8.991 1.00 0.41 N ATOM 0 H ARG A 40 0.572 24.719 -10.331 1.00 1.02 H new ATOM 0 HA ARG A 40 -2.019 23.773 -9.768 1.00 11.31 H new ATOM 0 HB2 ARG A 40 -1.195 25.493 -12.128 1.00 74.52 H new ATOM 0 HB3 ARG A 40 -2.732 25.493 -11.287 1.00 74.52 H new ATOM 0 HG2 ARG A 40 -1.300 26.198 -9.195 1.00 42.32 H new ATOM 0 HG3 ARG A 40 -0.089 26.632 -10.385 1.00 42.32 H new ATOM 0 HD2 ARG A 40 -1.901 27.995 -11.573 1.00 41.31 H new ATOM 0 HD3 ARG A 40 -2.926 27.706 -10.182 1.00 41.31 H new ATOM 0 HE ARG A 40 -0.323 28.798 -9.438 1.00 3.52 H new ATOM 0 HH11 ARG A 40 -3.573 29.555 -10.590 1.00 60.11 H new ATOM 0 HH12 ARG A 40 -3.536 31.206 -9.961 1.00 60.11 H new ATOM 0 HH21 ARG A 40 -0.284 30.918 -8.631 1.00 0.41 H new ATOM 0 HH22 ARG A 40 -1.682 31.974 -8.857 1.00 0.41 H new ATOM 276 N TYR A 41 -0.598 22.497 -12.379 1.00 53.02 N ATOM 277 CA TYR A 41 -0.735 21.510 -13.444 1.00 2.40 C ATOM 278 C TYR A 41 -0.426 20.108 -12.930 1.00 33.43 C ATOM 279 O TYR A 41 -0.509 19.131 -13.673 1.00 60.42 O ATOM 280 CB TYR A 41 0.195 21.854 -14.609 1.00 11.41 C ATOM 281 CG TYR A 41 -0.470 22.672 -15.693 1.00 70.23 C ATOM 282 CD1 TYR A 41 -1.378 22.091 -16.571 1.00 5.44 C ATOM 283 CD2 TYR A 41 -0.191 24.025 -15.840 1.00 13.23 C ATOM 284 CE1 TYR A 41 -1.987 22.834 -17.563 1.00 43.32 C ATOM 285 CE2 TYR A 41 -0.797 24.776 -16.828 1.00 41.45 C ATOM 286 CZ TYR A 41 -1.693 24.176 -17.688 1.00 14.30 C ATOM 287 OH TYR A 41 -2.299 24.920 -18.675 1.00 12.15 O ATOM 0 H TYR A 41 0.360 22.804 -12.209 1.00 53.02 H new ATOM 0 HA TYR A 41 -1.767 21.530 -13.793 1.00 2.40 H new ATOM 0 HB2 TYR A 41 1.055 22.404 -14.226 1.00 11.41 H new ATOM 0 HB3 TYR A 41 0.575 20.930 -15.044 1.00 11.41 H new ATOM 0 HD1 TYR A 41 -1.611 21.041 -16.476 1.00 5.44 H new ATOM 0 HD2 TYR A 41 0.512 24.498 -15.170 1.00 13.23 H new ATOM 0 HE1 TYR A 41 -2.690 22.367 -18.237 1.00 43.32 H new ATOM 0 HE2 TYR A 41 -0.571 25.827 -16.927 1.00 41.45 H new ATOM 0 HH TYR A 41 -2.517 24.340 -19.435 1.00 12.15 H new ATOM 297 N GLU A 42 -0.071 20.018 -11.652 1.00 20.32 N ATOM 298 CA GLU A 42 0.250 18.735 -11.037 1.00 62.24 C ATOM 299 C GLU A 42 -0.813 17.692 -11.369 1.00 20.52 C ATOM 300 O GLU A 42 -0.551 16.733 -12.095 1.00 1.13 O ATOM 301 CB GLU A 42 0.375 18.888 -9.520 1.00 74.10 C ATOM 302 CG GLU A 42 0.802 17.613 -8.813 1.00 25.03 C ATOM 303 CD GLU A 42 -0.316 16.996 -7.995 1.00 4.21 C ATOM 304 OE1 GLU A 42 -0.501 17.416 -6.833 1.00 54.24 O ATOM 305 OE2 GLU A 42 -1.004 16.094 -8.516 1.00 12.05 O ATOM 0 H GLU A 42 0.002 20.818 -11.023 1.00 20.32 H new ATOM 0 HA GLU A 42 1.205 18.397 -11.440 1.00 62.24 H new ATOM 0 HB2 GLU A 42 1.097 19.674 -9.301 1.00 74.10 H new ATOM 0 HB3 GLU A 42 -0.583 19.214 -9.116 1.00 74.10 H new ATOM 0 HG2 GLU A 42 1.147 16.890 -9.552 1.00 25.03 H new ATOM 0 HG3 GLU A 42 1.648 17.830 -8.160 1.00 25.03 H new ATOM 312 N GLU A 43 -2.013 17.886 -10.831 1.00 1.14 N ATOM 313 CA GLU A 43 -3.115 16.961 -11.068 1.00 40.31 C ATOM 314 C GLU A 43 -3.322 16.735 -12.563 1.00 35.42 C ATOM 315 O GLU A 43 -3.829 15.694 -12.980 1.00 22.35 O ATOM 316 CB GLU A 43 -4.403 17.496 -10.438 1.00 71.44 C ATOM 317 CG GLU A 43 -5.156 16.460 -9.620 1.00 63.01 C ATOM 318 CD GLU A 43 -6.479 16.981 -9.094 1.00 3.43 C ATOM 319 OE1 GLU A 43 -6.910 18.064 -9.543 1.00 2.12 O ATOM 320 OE2 GLU A 43 -7.083 16.308 -8.233 1.00 65.32 O ATOM 0 H GLU A 43 -2.247 18.675 -10.228 1.00 1.14 H new ATOM 0 HA GLU A 43 -2.862 16.007 -10.605 1.00 40.31 H new ATOM 0 HB2 GLU A 43 -4.160 18.345 -9.799 1.00 71.44 H new ATOM 0 HB3 GLU A 43 -5.056 17.868 -11.227 1.00 71.44 H new ATOM 0 HG2 GLU A 43 -5.336 15.578 -10.235 1.00 63.01 H new ATOM 0 HG3 GLU A 43 -4.535 16.143 -8.782 1.00 63.01 H new ATOM 327 N GLY A 44 -2.928 17.719 -13.365 1.00 65.42 N ATOM 328 CA GLY A 44 -3.079 17.608 -14.804 1.00 42.23 C ATOM 329 C GLY A 44 -2.218 16.510 -15.395 1.00 65.23 C ATOM 330 O GLY A 44 -2.618 15.842 -16.350 1.00 32.14 O ATOM 0 H GLY A 44 -2.507 18.591 -13.044 1.00 65.42 H new ATOM 0 HA2 GLY A 44 -4.125 17.413 -15.042 1.00 42.23 H new ATOM 0 HA3 GLY A 44 -2.818 18.559 -15.268 1.00 42.23 H new ATOM 334 N LEU A 45 -1.030 16.322 -14.829 1.00 54.14 N ATOM 335 CA LEU A 45 -0.108 15.297 -15.307 1.00 55.42 C ATOM 336 C LEU A 45 -0.191 14.044 -14.441 1.00 42.44 C ATOM 337 O LEU A 45 0.135 12.945 -14.889 1.00 64.02 O ATOM 338 CB LEU A 45 1.324 15.834 -15.312 1.00 52.53 C ATOM 339 CG LEU A 45 1.505 17.257 -15.842 1.00 2.52 C ATOM 340 CD1 LEU A 45 1.983 18.183 -14.733 1.00 75.33 C ATOM 341 CD2 LEU A 45 2.482 17.272 -17.009 1.00 31.13 C ATOM 0 H LEU A 45 -0.683 16.866 -14.039 1.00 54.14 H new ATOM 0 HA LEU A 45 -0.393 15.032 -16.325 1.00 55.42 H new ATOM 0 HB2 LEU A 45 1.709 15.796 -14.293 1.00 52.53 H new ATOM 0 HB3 LEU A 45 1.940 15.163 -15.911 1.00 52.53 H new ATOM 0 HG LEU A 45 0.540 17.617 -16.198 1.00 2.52 H new ATOM 0 HD11 LEU A 45 2.106 19.191 -15.129 1.00 75.33 H new ATOM 0 HD12 LEU A 45 1.248 18.196 -13.928 1.00 75.33 H new ATOM 0 HD13 LEU A 45 2.938 17.826 -14.347 1.00 75.33 H new ATOM 0 HD21 LEU A 45 2.598 18.293 -17.373 1.00 31.13 H new ATOM 0 HD22 LEU A 45 3.449 16.892 -16.679 1.00 31.13 H new ATOM 0 HD23 LEU A 45 2.099 16.642 -17.812 1.00 31.13 H new ATOM 353 N VAL A 46 -0.631 14.218 -13.199 1.00 60.51 N ATOM 354 CA VAL A 46 -0.760 13.100 -12.271 1.00 2.40 C ATOM 355 C VAL A 46 -1.940 12.210 -12.643 1.00 50.11 C ATOM 356 O VAL A 46 -1.934 11.008 -12.374 1.00 53.40 O ATOM 357 CB VAL A 46 -0.938 13.592 -10.822 1.00 54.13 C ATOM 358 CG1 VAL A 46 -1.351 12.443 -9.915 1.00 65.32 C ATOM 359 CG2 VAL A 46 0.340 14.246 -10.321 1.00 2.04 C ATOM 0 H VAL A 46 -0.904 15.121 -12.812 1.00 60.51 H new ATOM 0 HA VAL A 46 0.162 12.523 -12.340 1.00 2.40 H new ATOM 0 HB VAL A 46 -1.731 14.339 -10.805 1.00 54.13 H new ATOM 0 HG11 VAL A 46 -1.472 12.810 -8.896 1.00 65.32 H new ATOM 0 HG12 VAL A 46 -2.295 12.025 -10.265 1.00 65.32 H new ATOM 0 HG13 VAL A 46 -0.583 11.670 -9.934 1.00 65.32 H new ATOM 0 HG21 VAL A 46 0.196 14.588 -9.296 1.00 2.04 H new ATOM 0 HG22 VAL A 46 1.155 13.523 -10.352 1.00 2.04 H new ATOM 0 HG23 VAL A 46 0.586 15.097 -10.956 1.00 2.04 H new ATOM 369 N HIS A 47 -2.952 12.807 -13.264 1.00 52.42 N ATOM 370 CA HIS A 47 -4.140 12.068 -13.675 1.00 75.01 C ATOM 371 C HIS A 47 -3.973 11.511 -15.085 1.00 70.35 C ATOM 372 O HIS A 47 -4.924 11.007 -15.681 1.00 32.52 O ATOM 373 CB HIS A 47 -5.374 12.969 -13.613 1.00 73.13 C ATOM 374 CG HIS A 47 -6.663 12.213 -13.501 1.00 5.45 C ATOM 375 ND1 HIS A 47 -7.011 11.482 -12.385 1.00 24.51 N ATOM 376 CD2 HIS A 47 -7.690 12.080 -14.372 1.00 10.54 C ATOM 377 CE1 HIS A 47 -8.196 10.930 -12.575 1.00 63.43 C ATOM 378 NE2 HIS A 47 -8.630 11.278 -13.773 1.00 60.11 N ATOM 0 H HIS A 47 -2.973 13.801 -13.494 1.00 52.42 H new ATOM 0 HA HIS A 47 -4.274 11.233 -12.987 1.00 75.01 H new ATOM 0 HB2 HIS A 47 -5.281 13.641 -12.760 1.00 73.13 H new ATOM 0 HB3 HIS A 47 -5.404 13.592 -14.507 1.00 73.13 H new ATOM 0 HD2 HIS A 47 -7.758 12.522 -15.355 1.00 10.54 H new ATOM 0 HE1 HIS A 47 -8.721 10.301 -11.871 1.00 63.43 H new ATOM 0 HE2 HIS A 47 -9.519 10.997 -14.186 1.00 60.11 H new ATOM 386 N ASN A 48 -2.757 11.606 -15.614 1.00 12.41 N ATOM 387 CA ASN A 48 -2.466 11.113 -16.955 1.00 3.00 C ATOM 388 C ASN A 48 -1.409 10.014 -16.912 1.00 61.53 C ATOM 389 O ASN A 48 -1.381 9.131 -17.769 1.00 51.11 O ATOM 390 CB ASN A 48 -1.990 12.259 -17.850 1.00 62.12 C ATOM 391 CG ASN A 48 -2.048 11.904 -19.323 1.00 63.14 C ATOM 392 OD1 ASN A 48 -3.093 11.503 -19.836 1.00 43.12 O ATOM 393 ND2 ASN A 48 -0.921 12.050 -20.012 1.00 34.33 N ATOM 0 H ASN A 48 -1.958 12.020 -15.134 1.00 12.41 H new ATOM 0 HA ASN A 48 -3.384 10.695 -17.369 1.00 3.00 H new ATOM 0 HB2 ASN A 48 -2.606 13.139 -17.667 1.00 62.12 H new ATOM 0 HB3 ASN A 48 -0.967 12.524 -17.583 1.00 62.12 H new ATOM 0 HD21 ASN A 48 -0.899 11.827 -21.007 1.00 34.33 H new ATOM 0 HD22 ASN A 48 -0.078 12.386 -19.546 1.00 34.33 H new ATOM 400 N GLY A 49 -0.540 10.074 -15.907 1.00 72.44 N ATOM 401 CA GLY A 49 0.506 9.077 -15.771 1.00 3.50 C ATOM 402 C GLY A 49 1.882 9.698 -15.626 1.00 32.21 C ATOM 403 O GLY A 49 2.874 9.140 -16.095 1.00 30.14 O ATOM 0 H GLY A 49 -0.542 10.795 -15.185 1.00 72.44 H new ATOM 0 HA2 GLY A 49 0.299 8.453 -14.902 1.00 3.50 H new ATOM 0 HA3 GLY A 49 0.496 8.423 -16.643 1.00 3.50 H new ATOM 407 N TRP A 50 1.941 10.855 -14.977 1.00 24.22 N ATOM 408 CA TRP A 50 3.206 11.552 -14.773 1.00 41.41 C ATOM 409 C TRP A 50 3.494 11.735 -13.287 1.00 55.40 C ATOM 410 O TRP A 50 4.474 12.378 -12.910 1.00 33.24 O ATOM 411 CB TRP A 50 3.180 12.913 -15.472 1.00 30.14 C ATOM 412 CG TRP A 50 3.017 12.814 -16.958 1.00 45.33 C ATOM 413 CD1 TRP A 50 1.965 13.271 -17.700 1.00 23.42 C ATOM 414 CD2 TRP A 50 3.935 12.221 -17.883 1.00 60.51 C ATOM 415 NE1 TRP A 50 2.174 12.996 -19.030 1.00 15.20 N ATOM 416 CE2 TRP A 50 3.375 12.353 -19.169 1.00 0.31 C ATOM 417 CE3 TRP A 50 5.176 11.592 -17.751 1.00 31.43 C ATOM 418 CZ2 TRP A 50 4.014 11.879 -20.311 1.00 71.23 C ATOM 419 CZ3 TRP A 50 5.808 11.121 -18.886 1.00 25.15 C ATOM 420 CH2 TRP A 50 5.228 11.267 -20.152 1.00 54.13 C ATOM 0 H TRP A 50 1.129 11.330 -14.583 1.00 24.22 H new ATOM 0 HA TRP A 50 4.001 10.944 -15.205 1.00 41.41 H new ATOM 0 HB2 TRP A 50 2.363 13.508 -15.063 1.00 30.14 H new ATOM 0 HB3 TRP A 50 4.105 13.445 -15.250 1.00 30.14 H new ATOM 0 HD1 TRP A 50 1.097 13.774 -17.300 1.00 23.42 H new ATOM 0 HE1 TRP A 50 1.537 13.233 -19.791 1.00 15.20 H new ATOM 0 HE3 TRP A 50 5.633 11.476 -16.779 1.00 31.43 H new ATOM 0 HZ2 TRP A 50 3.568 11.990 -21.288 1.00 71.23 H new ATOM 0 HZ3 TRP A 50 6.766 10.632 -18.795 1.00 25.15 H new ATOM 0 HH2 TRP A 50 5.748 10.889 -21.020 1.00 54.13 H new ATOM 431 N ASP A 51 2.634 11.167 -12.448 1.00 41.53 N ATOM 432 CA ASP A 51 2.797 11.267 -11.003 1.00 2.34 C ATOM 433 C ASP A 51 4.186 10.801 -10.579 1.00 24.41 C ATOM 434 O ASP A 51 4.703 11.219 -9.543 1.00 22.43 O ATOM 435 CB ASP A 51 1.728 10.439 -10.289 1.00 14.11 C ATOM 436 CG ASP A 51 1.965 8.948 -10.423 1.00 72.24 C ATOM 437 OD1 ASP A 51 1.799 8.420 -11.543 1.00 34.44 O ATOM 438 OD2 ASP A 51 2.316 8.309 -9.409 1.00 73.53 O ATOM 0 H ASP A 51 1.817 10.633 -12.744 1.00 41.53 H new ATOM 0 HA ASP A 51 2.683 12.314 -10.721 1.00 2.34 H new ATOM 0 HB2 ASP A 51 1.710 10.708 -9.233 1.00 14.11 H new ATOM 0 HB3 ASP A 51 0.748 10.686 -10.697 1.00 14.11 H new ATOM 443 N ASP A 52 4.785 9.932 -11.386 1.00 74.32 N ATOM 444 CA ASP A 52 6.114 9.408 -11.095 1.00 61.23 C ATOM 445 C ASP A 52 7.193 10.401 -11.514 1.00 43.23 C ATOM 446 O ASP A 52 7.549 10.489 -12.690 1.00 72.35 O ATOM 447 CB ASP A 52 6.327 8.073 -11.810 1.00 61.42 C ATOM 448 CG ASP A 52 5.736 6.905 -11.044 1.00 44.13 C ATOM 449 OD1 ASP A 52 6.379 6.444 -10.078 1.00 71.02 O ATOM 450 OD2 ASP A 52 4.632 6.452 -11.412 1.00 11.03 O ATOM 0 H ASP A 52 4.371 9.576 -12.247 1.00 74.32 H new ATOM 0 HA ASP A 52 6.188 9.251 -10.019 1.00 61.23 H new ATOM 0 HB2 ASP A 52 5.876 8.119 -12.801 1.00 61.42 H new ATOM 0 HB3 ASP A 52 7.395 7.907 -11.953 1.00 61.42 H new ATOM 455 N LEU A 53 7.710 11.149 -10.546 1.00 24.45 N ATOM 456 CA LEU A 53 8.749 12.137 -10.814 1.00 10.44 C ATOM 457 C LEU A 53 9.902 11.518 -11.597 1.00 75.33 C ATOM 458 O LEU A 53 10.571 12.197 -12.375 1.00 21.31 O ATOM 459 CB LEU A 53 9.269 12.729 -9.502 1.00 33.51 C ATOM 460 CG LEU A 53 8.593 14.017 -9.032 1.00 41.43 C ATOM 461 CD1 LEU A 53 9.166 14.464 -7.696 1.00 74.10 C ATOM 462 CD2 LEU A 53 8.752 15.114 -10.076 1.00 31.42 C ATOM 0 H LEU A 53 7.427 11.090 -9.568 1.00 24.45 H new ATOM 0 HA LEU A 53 8.311 12.933 -11.417 1.00 10.44 H new ATOM 0 HB2 LEU A 53 9.159 11.978 -8.719 1.00 33.51 H new ATOM 0 HB3 LEU A 53 10.336 12.922 -9.611 1.00 33.51 H new ATOM 0 HG LEU A 53 7.529 13.819 -8.900 1.00 41.43 H new ATOM 0 HD11 LEU A 53 8.673 15.382 -7.377 1.00 74.10 H new ATOM 0 HD12 LEU A 53 9.001 13.686 -6.951 1.00 74.10 H new ATOM 0 HD13 LEU A 53 10.236 14.645 -7.801 1.00 74.10 H new ATOM 0 HD21 LEU A 53 8.265 16.024 -9.725 1.00 31.42 H new ATOM 0 HD22 LEU A 53 9.812 15.310 -10.240 1.00 31.42 H new ATOM 0 HD23 LEU A 53 8.293 14.795 -11.012 1.00 31.42 H new ATOM 474 N GLU A 54 10.125 10.224 -11.388 1.00 11.12 N ATOM 475 CA GLU A 54 11.196 9.513 -12.076 1.00 51.24 C ATOM 476 C GLU A 54 10.906 9.408 -13.571 1.00 2.31 C ATOM 477 O GLU A 54 11.798 9.585 -14.401 1.00 72.24 O ATOM 478 CB GLU A 54 11.375 8.115 -11.481 1.00 41.11 C ATOM 479 CG GLU A 54 12.276 8.085 -10.258 1.00 44.22 C ATOM 480 CD GLU A 54 11.655 7.338 -9.094 1.00 3.42 C ATOM 481 OE1 GLU A 54 10.713 7.878 -8.477 1.00 21.10 O ATOM 482 OE2 GLU A 54 12.112 6.214 -8.800 1.00 31.32 O ATOM 0 H GLU A 54 9.579 9.647 -10.748 1.00 11.12 H new ATOM 0 HA GLU A 54 12.118 10.078 -11.941 1.00 51.24 H new ATOM 0 HB2 GLU A 54 10.397 7.716 -11.211 1.00 41.11 H new ATOM 0 HB3 GLU A 54 11.789 7.455 -12.243 1.00 41.11 H new ATOM 0 HG2 GLU A 54 13.224 7.616 -10.521 1.00 44.22 H new ATOM 0 HG3 GLU A 54 12.500 9.107 -9.951 1.00 44.22 H new ATOM 489 N PHE A 55 9.653 9.119 -13.906 1.00 1.12 N ATOM 490 CA PHE A 55 9.245 8.989 -15.300 1.00 31.33 C ATOM 491 C PHE A 55 9.074 10.360 -15.947 1.00 20.01 C ATOM 492 O PHE A 55 9.436 10.561 -17.107 1.00 53.11 O ATOM 493 CB PHE A 55 7.938 8.199 -15.399 1.00 1.11 C ATOM 494 CG PHE A 55 8.142 6.728 -15.625 1.00 2.30 C ATOM 495 CD1 PHE A 55 8.617 6.260 -16.840 1.00 34.25 C ATOM 496 CD2 PHE A 55 7.859 5.814 -14.623 1.00 0.10 C ATOM 497 CE1 PHE A 55 8.806 4.907 -17.051 1.00 11.02 C ATOM 498 CE2 PHE A 55 8.047 4.460 -14.828 1.00 53.33 C ATOM 499 CZ PHE A 55 8.520 4.006 -16.044 1.00 55.11 C ATOM 0 H PHE A 55 8.903 8.970 -13.231 1.00 1.12 H new ATOM 0 HA PHE A 55 10.029 8.451 -15.833 1.00 31.33 H new ATOM 0 HB2 PHE A 55 7.366 8.342 -14.482 1.00 1.11 H new ATOM 0 HB3 PHE A 55 7.339 8.604 -16.215 1.00 1.11 H new ATOM 0 HD1 PHE A 55 8.842 6.960 -17.631 1.00 34.25 H new ATOM 0 HD2 PHE A 55 7.487 6.163 -13.671 1.00 0.10 H new ATOM 0 HE1 PHE A 55 9.177 4.555 -18.002 1.00 11.02 H new ATOM 0 HE2 PHE A 55 7.824 3.758 -14.038 1.00 53.33 H new ATOM 0 HZ PHE A 55 8.666 2.948 -16.207 1.00 55.11 H new ATOM 509 N LEU A 56 8.520 11.300 -15.189 1.00 41.02 N ATOM 510 CA LEU A 56 8.300 12.653 -15.688 1.00 11.23 C ATOM 511 C LEU A 56 9.613 13.290 -16.133 1.00 34.12 C ATOM 512 O LEU A 56 9.620 14.233 -16.924 1.00 32.11 O ATOM 513 CB LEU A 56 7.642 13.515 -14.608 1.00 61.23 C ATOM 514 CG LEU A 56 7.224 14.922 -15.035 1.00 43.43 C ATOM 515 CD1 LEU A 56 5.857 15.269 -14.466 1.00 44.10 C ATOM 516 CD2 LEU A 56 8.263 15.944 -14.594 1.00 74.31 C ATOM 0 H LEU A 56 8.215 11.150 -14.227 1.00 41.02 H new ATOM 0 HA LEU A 56 7.637 12.592 -16.551 1.00 11.23 H new ATOM 0 HB2 LEU A 56 6.759 12.991 -14.241 1.00 61.23 H new ATOM 0 HB3 LEU A 56 8.333 13.602 -13.769 1.00 61.23 H new ATOM 0 HG LEU A 56 7.158 14.946 -16.123 1.00 43.43 H new ATOM 0 HD11 LEU A 56 5.576 16.274 -14.781 1.00 44.10 H new ATOM 0 HD12 LEU A 56 5.119 14.555 -14.831 1.00 44.10 H new ATOM 0 HD13 LEU A 56 5.895 15.227 -13.377 1.00 44.10 H new ATOM 0 HD21 LEU A 56 7.949 16.940 -14.906 1.00 74.31 H new ATOM 0 HD22 LEU A 56 8.361 15.918 -13.509 1.00 74.31 H new ATOM 0 HD23 LEU A 56 9.224 15.706 -15.051 1.00 74.31 H new ATOM 528 N SER A 57 10.722 12.766 -15.621 1.00 12.55 N ATOM 529 CA SER A 57 12.041 13.285 -15.964 1.00 31.31 C ATOM 530 C SER A 57 12.371 13.004 -17.427 1.00 21.54 C ATOM 531 O SER A 57 13.324 13.556 -17.977 1.00 14.42 O ATOM 532 CB SER A 57 13.107 12.663 -15.060 1.00 4.30 C ATOM 533 OG SER A 57 13.728 13.648 -14.252 1.00 12.12 O ATOM 0 H SER A 57 10.734 11.983 -14.968 1.00 12.55 H new ATOM 0 HA SER A 57 12.031 14.364 -15.813 1.00 31.31 H new ATOM 0 HB2 SER A 57 12.652 11.902 -14.426 1.00 4.30 H new ATOM 0 HB3 SER A 57 13.858 12.162 -15.670 1.00 4.30 H new ATOM 0 HG SER A 57 14.404 13.225 -13.682 1.00 12.12 H new ATOM 539 N ASP A 58 11.577 12.140 -18.050 1.00 41.23 N ATOM 540 CA ASP A 58 11.783 11.785 -19.450 1.00 10.24 C ATOM 541 C ASP A 58 10.665 12.346 -20.323 1.00 33.23 C ATOM 542 O ASP A 58 10.681 12.191 -21.544 1.00 72.32 O ATOM 543 CB ASP A 58 11.857 10.266 -19.607 1.00 34.41 C ATOM 544 CG ASP A 58 12.579 9.849 -20.873 1.00 20.21 C ATOM 545 OD1 ASP A 58 11.919 9.755 -21.929 1.00 44.14 O ATOM 546 OD2 ASP A 58 13.804 9.617 -20.807 1.00 42.34 O ATOM 0 H ASP A 58 10.785 11.673 -17.608 1.00 41.23 H new ATOM 0 HA ASP A 58 12.727 12.222 -19.775 1.00 10.24 H new ATOM 0 HB2 ASP A 58 12.367 9.839 -18.744 1.00 34.41 H new ATOM 0 HB3 ASP A 58 10.847 9.855 -19.616 1.00 34.41 H new ATOM 551 N ILE A 59 9.695 12.996 -19.688 1.00 43.22 N ATOM 552 CA ILE A 59 8.570 13.579 -20.407 1.00 54.53 C ATOM 553 C ILE A 59 9.048 14.464 -21.554 1.00 23.23 C ATOM 554 O ILE A 59 10.050 15.170 -21.432 1.00 53.10 O ATOM 555 CB ILE A 59 7.674 14.412 -19.471 1.00 51.11 C ATOM 556 CG1 ILE A 59 6.333 14.711 -20.145 1.00 43.31 C ATOM 557 CG2 ILE A 59 8.375 15.704 -19.078 1.00 21.43 C ATOM 558 CD1 ILE A 59 5.390 15.520 -19.282 1.00 45.42 C ATOM 0 H ILE A 59 9.666 13.132 -18.677 1.00 43.22 H new ATOM 0 HA ILE A 59 7.990 12.749 -20.809 1.00 54.53 H new ATOM 0 HB ILE A 59 7.484 13.835 -18.566 1.00 51.11 H new ATOM 0 HG12 ILE A 59 6.515 15.250 -21.074 1.00 43.31 H new ATOM 0 HG13 ILE A 59 5.852 13.770 -20.412 1.00 43.31 H new ATOM 0 HG21 ILE A 59 7.729 16.282 -18.417 1.00 21.43 H new ATOM 0 HG22 ILE A 59 9.307 15.470 -18.562 1.00 21.43 H new ATOM 0 HG23 ILE A 59 8.592 16.287 -19.973 1.00 21.43 H new ATOM 0 HD11 ILE A 59 4.460 15.694 -19.823 1.00 45.42 H new ATOM 0 HD12 ILE A 59 5.178 14.973 -18.363 1.00 45.42 H new ATOM 0 HD13 ILE A 59 5.852 16.476 -19.037 1.00 45.42 H new ATOM 570 N THR A 60 8.325 14.422 -22.668 1.00 72.23 N ATOM 571 CA THR A 60 8.674 15.219 -23.837 1.00 5.30 C ATOM 572 C THR A 60 7.951 16.561 -23.824 1.00 35.32 C ATOM 573 O THR A 60 7.268 16.898 -22.857 1.00 72.22 O ATOM 574 CB THR A 60 8.336 14.479 -25.144 1.00 75.34 C ATOM 575 OG1 THR A 60 6.924 14.252 -25.227 1.00 41.13 O ATOM 576 CG2 THR A 60 9.073 13.150 -25.221 1.00 12.24 C ATOM 0 H THR A 60 7.493 13.844 -22.785 1.00 72.23 H new ATOM 0 HA THR A 60 9.750 15.389 -23.793 1.00 5.30 H new ATOM 0 HB THR A 60 8.654 15.102 -25.980 1.00 75.34 H new ATOM 0 HG1 THR A 60 6.686 13.469 -24.688 1.00 41.13 H new ATOM 0 HG21 THR A 60 8.818 12.646 -26.153 1.00 12.24 H new ATOM 0 HG22 THR A 60 10.148 13.328 -25.187 1.00 12.24 H new ATOM 0 HG23 THR A 60 8.782 12.523 -24.378 1.00 12.24 H new ATOM 584 N GLU A 61 8.104 17.322 -24.903 1.00 61.51 N ATOM 585 CA GLU A 61 7.464 18.627 -25.014 1.00 70.00 C ATOM 586 C GLU A 61 5.981 18.480 -25.340 1.00 75.42 C ATOM 587 O GLU A 61 5.152 19.261 -24.874 1.00 70.30 O ATOM 588 CB GLU A 61 8.153 19.468 -26.091 1.00 21.22 C ATOM 589 CG GLU A 61 8.995 20.602 -25.531 1.00 65.31 C ATOM 590 CD GLU A 61 9.534 21.518 -26.613 1.00 73.31 C ATOM 591 OE1 GLU A 61 8.720 22.057 -27.392 1.00 13.12 O ATOM 592 OE2 GLU A 61 10.768 21.695 -26.682 1.00 32.15 O ATOM 0 H GLU A 61 8.665 17.057 -25.712 1.00 61.51 H new ATOM 0 HA GLU A 61 7.559 19.132 -24.053 1.00 70.00 H new ATOM 0 HB2 GLU A 61 8.787 18.820 -26.696 1.00 21.22 H new ATOM 0 HB3 GLU A 61 7.396 19.883 -26.756 1.00 21.22 H new ATOM 0 HG2 GLU A 61 8.394 21.185 -24.833 1.00 65.31 H new ATOM 0 HG3 GLU A 61 9.828 20.186 -24.965 1.00 65.31 H new ATOM 599 N GLU A 62 5.655 17.472 -26.145 1.00 13.55 N ATOM 600 CA GLU A 62 4.272 17.224 -26.534 1.00 73.32 C ATOM 601 C GLU A 62 3.509 16.520 -25.415 1.00 64.33 C ATOM 602 O GLU A 62 2.299 16.690 -25.272 1.00 13.32 O ATOM 603 CB GLU A 62 4.222 16.380 -27.810 1.00 32.14 C ATOM 604 CG GLU A 62 3.045 16.710 -28.712 1.00 73.30 C ATOM 605 CD GLU A 62 3.002 15.843 -29.955 1.00 72.23 C ATOM 606 OE1 GLU A 62 3.903 14.994 -30.119 1.00 10.11 O ATOM 607 OE2 GLU A 62 2.066 16.013 -30.765 1.00 1.42 O ATOM 0 H GLU A 62 6.329 16.816 -26.539 1.00 13.55 H new ATOM 0 HA GLU A 62 3.797 18.186 -26.724 1.00 73.32 H new ATOM 0 HB2 GLU A 62 5.148 16.524 -28.367 1.00 32.14 H new ATOM 0 HB3 GLU A 62 4.175 15.326 -27.537 1.00 32.14 H new ATOM 0 HG2 GLU A 62 2.117 16.584 -28.153 1.00 73.30 H new ATOM 0 HG3 GLU A 62 3.100 17.758 -29.006 1.00 73.30 H new ATOM 614 N ASP A 63 4.227 15.728 -24.626 1.00 70.01 N ATOM 615 CA ASP A 63 3.620 14.998 -23.519 1.00 74.24 C ATOM 616 C ASP A 63 2.974 15.957 -22.525 1.00 11.34 C ATOM 617 O ASP A 63 1.980 15.623 -21.878 1.00 62.53 O ATOM 618 CB ASP A 63 4.668 14.138 -22.811 1.00 52.31 C ATOM 619 CG ASP A 63 4.738 12.731 -23.372 1.00 11.52 C ATOM 620 OD1 ASP A 63 3.672 12.169 -23.699 1.00 52.24 O ATOM 621 OD2 ASP A 63 5.859 12.193 -23.484 1.00 11.13 O ATOM 0 H ASP A 63 5.230 15.575 -24.732 1.00 70.01 H new ATOM 0 HA ASP A 63 2.845 14.349 -23.926 1.00 74.24 H new ATOM 0 HB2 ASP A 63 5.645 14.612 -22.904 1.00 52.31 H new ATOM 0 HB3 ASP A 63 4.436 14.091 -21.747 1.00 52.31 H new ATOM 626 N LEU A 64 3.545 17.151 -22.406 1.00 21.32 N ATOM 627 CA LEU A 64 3.026 18.159 -21.489 1.00 0.44 C ATOM 628 C LEU A 64 1.608 18.568 -21.874 1.00 41.25 C ATOM 629 O LEU A 64 0.772 18.831 -21.011 1.00 53.52 O ATOM 630 CB LEU A 64 3.938 19.387 -21.480 1.00 45.20 C ATOM 631 CG LEU A 64 5.438 19.108 -21.368 1.00 52.41 C ATOM 632 CD1 LEU A 64 6.237 20.200 -22.063 1.00 70.20 C ATOM 633 CD2 LEU A 64 5.851 18.990 -19.908 1.00 74.23 C ATOM 0 H LEU A 64 4.367 17.444 -22.933 1.00 21.32 H new ATOM 0 HA LEU A 64 3.000 17.725 -20.489 1.00 0.44 H new ATOM 0 HB2 LEU A 64 3.761 19.953 -22.395 1.00 45.20 H new ATOM 0 HB3 LEU A 64 3.645 20.027 -20.648 1.00 45.20 H new ATOM 0 HG LEU A 64 5.650 18.160 -21.863 1.00 52.41 H new ATOM 0 HD11 LEU A 64 7.302 19.985 -21.973 1.00 70.20 H new ATOM 0 HD12 LEU A 64 5.962 20.237 -23.117 1.00 70.20 H new ATOM 0 HD13 LEU A 64 6.021 21.162 -21.597 1.00 70.20 H new ATOM 0 HD21 LEU A 64 6.921 18.791 -19.847 1.00 74.23 H new ATOM 0 HD22 LEU A 64 5.625 19.922 -19.389 1.00 74.23 H new ATOM 0 HD23 LEU A 64 5.303 18.172 -19.440 1.00 74.23 H new ATOM 645 N GLU A 65 1.345 18.617 -23.177 1.00 23.23 N ATOM 646 CA GLU A 65 0.028 18.992 -23.676 1.00 13.00 C ATOM 647 C GLU A 65 -1.013 17.936 -23.313 1.00 44.13 C ATOM 648 O GLU A 65 -2.161 18.260 -23.013 1.00 20.25 O ATOM 649 CB GLU A 65 0.068 19.184 -25.194 1.00 23.45 C ATOM 650 CG GLU A 65 -1.306 19.328 -25.826 1.00 22.32 C ATOM 651 CD GLU A 65 -1.346 20.401 -26.896 1.00 1.31 C ATOM 652 OE1 GLU A 65 -0.791 21.495 -26.659 1.00 70.01 O ATOM 653 OE2 GLU A 65 -1.932 20.149 -27.969 1.00 62.42 O ATOM 0 H GLU A 65 2.027 18.402 -23.905 1.00 23.23 H new ATOM 0 HA GLU A 65 -0.255 19.933 -23.205 1.00 13.00 H new ATOM 0 HB2 GLU A 65 0.659 20.070 -25.424 1.00 23.45 H new ATOM 0 HB3 GLU A 65 0.579 18.334 -25.646 1.00 23.45 H new ATOM 0 HG2 GLU A 65 -1.603 18.374 -26.262 1.00 22.32 H new ATOM 0 HG3 GLU A 65 -2.035 19.565 -25.051 1.00 22.32 H new ATOM 660 N GLU A 66 -0.601 16.673 -23.345 1.00 63.50 N ATOM 661 CA GLU A 66 -1.497 15.569 -23.021 1.00 53.21 C ATOM 662 C GLU A 66 -2.050 15.714 -21.606 1.00 44.40 C ATOM 663 O GLU A 66 -3.099 15.162 -21.278 1.00 72.23 O ATOM 664 CB GLU A 66 -0.767 14.232 -23.161 1.00 32.34 C ATOM 665 CG GLU A 66 -0.982 13.558 -24.506 1.00 11.33 C ATOM 666 CD GLU A 66 -2.404 13.066 -24.691 1.00 32.32 C ATOM 667 OE1 GLU A 66 -2.978 12.530 -23.720 1.00 14.31 O ATOM 668 OE2 GLU A 66 -2.943 13.216 -25.808 1.00 2.34 O ATOM 0 H GLU A 66 0.347 16.389 -23.592 1.00 63.50 H new ATOM 0 HA GLU A 66 -2.331 15.594 -23.722 1.00 53.21 H new ATOM 0 HB2 GLU A 66 0.301 14.393 -23.012 1.00 32.34 H new ATOM 0 HB3 GLU A 66 -1.102 13.561 -22.370 1.00 32.34 H new ATOM 0 HG2 GLU A 66 -0.738 14.260 -25.303 1.00 11.33 H new ATOM 0 HG3 GLU A 66 -0.295 12.717 -24.601 1.00 11.33 H new ATOM 675 N ALA A 67 -1.334 16.461 -20.772 1.00 11.53 N ATOM 676 CA ALA A 67 -1.752 16.681 -19.393 1.00 13.03 C ATOM 677 C ALA A 67 -2.471 18.018 -19.243 1.00 61.32 C ATOM 678 O ALA A 67 -2.939 18.364 -18.159 1.00 45.34 O ATOM 679 CB ALA A 67 -0.551 16.618 -18.461 1.00 34.04 C ATOM 0 H ALA A 67 -0.462 16.924 -21.027 1.00 11.53 H new ATOM 0 HA ALA A 67 -2.451 15.890 -19.121 1.00 13.03 H new ATOM 0 HB1 ALA A 67 -0.878 16.784 -17.435 1.00 34.04 H new ATOM 0 HB2 ALA A 67 -0.082 15.637 -18.538 1.00 34.04 H new ATOM 0 HB3 ALA A 67 0.168 17.388 -18.742 1.00 34.04 H new ATOM 685 N GLY A 68 -2.555 18.765 -20.340 1.00 4.55 N ATOM 686 CA GLY A 68 -3.217 20.056 -20.308 1.00 40.32 C ATOM 687 C GLY A 68 -2.247 21.210 -20.467 1.00 64.14 C ATOM 688 O GLY A 68 -2.657 22.350 -20.688 1.00 65.41 O ATOM 0 H GLY A 68 -2.177 18.499 -21.249 1.00 4.55 H new ATOM 0 HA2 GLY A 68 -3.961 20.099 -21.103 1.00 40.32 H new ATOM 0 HA3 GLY A 68 -3.752 20.163 -19.365 1.00 40.32 H new ATOM 692 N VAL A 69 -0.955 20.915 -20.354 1.00 14.23 N ATOM 693 CA VAL A 69 0.076 21.937 -20.486 1.00 24.32 C ATOM 694 C VAL A 69 0.267 22.340 -21.944 1.00 21.23 C ATOM 695 O VAL A 69 1.114 21.787 -22.644 1.00 63.14 O ATOM 696 CB VAL A 69 1.423 21.451 -19.919 1.00 24.44 C ATOM 697 CG1 VAL A 69 2.365 22.625 -19.697 1.00 34.22 C ATOM 698 CG2 VAL A 69 1.209 20.677 -18.626 1.00 51.24 C ATOM 0 H VAL A 69 -0.598 19.977 -20.171 1.00 14.23 H new ATOM 0 HA VAL A 69 -0.260 22.802 -19.914 1.00 24.32 H new ATOM 0 HB VAL A 69 1.882 20.781 -20.646 1.00 24.44 H new ATOM 0 HG11 VAL A 69 3.311 22.262 -19.296 1.00 34.22 H new ATOM 0 HG12 VAL A 69 2.544 23.133 -20.645 1.00 34.22 H new ATOM 0 HG13 VAL A 69 1.916 23.323 -18.991 1.00 34.22 H new ATOM 0 HG21 VAL A 69 2.171 20.341 -18.239 1.00 51.24 H new ATOM 0 HG22 VAL A 69 0.728 21.322 -17.891 1.00 51.24 H new ATOM 0 HG23 VAL A 69 0.574 19.812 -18.820 1.00 51.24 H new ATOM 708 N GLN A 70 -0.526 23.307 -22.393 1.00 71.12 N ATOM 709 CA GLN A 70 -0.444 23.784 -23.769 1.00 33.14 C ATOM 710 C GLN A 70 -0.009 25.245 -23.813 1.00 70.11 C ATOM 711 O GLN A 70 -0.530 26.034 -24.601 1.00 42.24 O ATOM 712 CB GLN A 70 -1.794 23.620 -24.469 1.00 15.13 C ATOM 713 CG GLN A 70 -2.478 22.296 -24.170 1.00 20.40 C ATOM 714 CD GLN A 70 -3.813 22.156 -24.874 1.00 13.10 C ATOM 715 OE1 GLN A 70 -3.891 22.221 -26.101 1.00 61.52 O ATOM 716 NE2 GLN A 70 -4.874 21.963 -24.099 1.00 12.51 N ATOM 0 H GLN A 70 -1.232 23.775 -21.825 1.00 71.12 H new ATOM 0 HA GLN A 70 0.303 23.186 -24.291 1.00 33.14 H new ATOM 0 HB2 GLN A 70 -2.452 24.435 -24.167 1.00 15.13 H new ATOM 0 HB3 GLN A 70 -1.649 23.709 -25.546 1.00 15.13 H new ATOM 0 HG2 GLN A 70 -1.825 21.478 -24.472 1.00 20.40 H new ATOM 0 HG3 GLN A 70 -2.628 22.204 -23.094 1.00 20.40 H new ATOM 0 HE21 GLN A 70 -4.764 21.916 -23.086 1.00 12.51 H new ATOM 0 HE22 GLN A 70 -5.799 21.862 -24.517 1.00 12.51 H new ATOM 725 N ASP A 71 0.948 25.598 -22.962 1.00 71.01 N ATOM 726 CA ASP A 71 1.454 26.964 -22.905 1.00 0.44 C ATOM 727 C ASP A 71 2.960 26.997 -23.148 1.00 33.04 C ATOM 728 O ASP A 71 3.683 26.048 -22.843 1.00 50.31 O ATOM 729 CB ASP A 71 1.130 27.594 -21.549 1.00 51.40 C ATOM 730 CG ASP A 71 -0.037 28.560 -21.623 1.00 64.14 C ATOM 731 OD1 ASP A 71 -0.171 29.248 -22.656 1.00 55.33 O ATOM 732 OD2 ASP A 71 -0.814 28.628 -20.648 1.00 71.22 O ATOM 0 H ASP A 71 1.389 24.957 -22.302 1.00 71.01 H new ATOM 0 HA ASP A 71 0.965 27.539 -23.691 1.00 0.44 H new ATOM 0 HB2 ASP A 71 0.901 26.806 -20.831 1.00 51.40 H new ATOM 0 HB3 ASP A 71 2.009 28.119 -21.176 1.00 51.40 H new ATOM 737 N PRO A 72 3.445 28.114 -23.710 1.00 74.34 N ATOM 738 CA PRO A 72 4.868 28.297 -24.007 1.00 64.54 C ATOM 739 C PRO A 72 5.709 28.451 -22.744 1.00 71.25 C ATOM 740 O PRO A 72 6.731 27.784 -22.582 1.00 55.22 O ATOM 741 CB PRO A 72 4.896 29.588 -24.829 1.00 64.43 C ATOM 742 CG PRO A 72 3.675 30.330 -24.410 1.00 1.33 C ATOM 743 CD PRO A 72 2.640 29.284 -24.100 1.00 3.24 C ATOM 0 HA PRO A 72 5.290 27.436 -24.526 1.00 64.54 H new ATOM 0 HB2 PRO A 72 5.798 30.165 -24.629 1.00 64.43 H new ATOM 0 HB3 PRO A 72 4.884 29.377 -25.898 1.00 64.43 H new ATOM 0 HG2 PRO A 72 3.876 30.951 -23.537 1.00 1.33 H new ATOM 0 HG3 PRO A 72 3.332 30.996 -25.202 1.00 1.33 H new ATOM 0 HD2 PRO A 72 1.976 29.601 -23.296 1.00 3.24 H new ATOM 0 HD3 PRO A 72 2.013 29.070 -24.965 1.00 3.24 H new ATOM 751 N ALA A 73 5.272 29.334 -21.852 1.00 73.44 N ATOM 752 CA ALA A 73 5.983 29.573 -20.603 1.00 11.12 C ATOM 753 C ALA A 73 5.891 28.364 -19.678 1.00 73.12 C ATOM 754 O ALA A 73 6.736 28.173 -18.803 1.00 52.01 O ATOM 755 CB ALA A 73 5.433 30.812 -19.911 1.00 74.34 C ATOM 0 H ALA A 73 4.429 29.895 -21.972 1.00 73.44 H new ATOM 0 HA ALA A 73 7.034 29.738 -20.839 1.00 11.12 H new ATOM 0 HB1 ALA A 73 5.973 30.978 -18.979 1.00 74.34 H new ATOM 0 HB2 ALA A 73 5.557 31.677 -20.562 1.00 74.34 H new ATOM 0 HB3 ALA A 73 4.374 30.669 -19.696 1.00 74.34 H new ATOM 761 N HIS A 74 4.859 27.550 -19.877 1.00 72.12 N ATOM 762 CA HIS A 74 4.656 26.358 -19.061 1.00 4.45 C ATOM 763 C HIS A 74 5.448 25.178 -19.616 1.00 11.21 C ATOM 764 O HIS A 74 5.961 24.351 -18.862 1.00 1.21 O ATOM 765 CB HIS A 74 3.170 26.005 -18.995 1.00 41.45 C ATOM 766 CG HIS A 74 2.349 27.006 -18.241 1.00 64.23 C ATOM 767 ND1 HIS A 74 0.982 27.116 -18.381 1.00 31.33 N ATOM 768 CD2 HIS A 74 2.710 27.944 -17.335 1.00 2.01 C ATOM 769 CE1 HIS A 74 0.537 28.079 -17.594 1.00 44.30 C ATOM 770 NE2 HIS A 74 1.566 28.598 -16.948 1.00 63.21 N ATOM 0 H HIS A 74 4.150 27.694 -20.596 1.00 72.12 H new ATOM 0 HA HIS A 74 5.015 26.572 -18.054 1.00 4.45 H new ATOM 0 HB2 HIS A 74 2.780 25.918 -20.009 1.00 41.45 H new ATOM 0 HB3 HIS A 74 3.058 25.028 -18.525 1.00 41.45 H new ATOM 0 HD2 HIS A 74 3.711 28.142 -16.982 1.00 2.01 H new ATOM 0 HE1 HIS A 74 -0.493 28.389 -17.495 1.00 44.30 H new ATOM 0 HE2 HIS A 74 1.519 29.360 -16.272 1.00 63.21 H new ATOM 778 N LYS A 75 5.542 25.106 -20.939 1.00 62.42 N ATOM 779 CA LYS A 75 6.271 24.028 -21.597 1.00 22.52 C ATOM 780 C LYS A 75 7.777 24.215 -21.442 1.00 11.23 C ATOM 781 O LYS A 75 8.522 23.245 -21.302 1.00 73.12 O ATOM 782 CB LYS A 75 5.904 23.967 -23.081 1.00 42.43 C ATOM 783 CG LYS A 75 4.771 23.004 -23.389 1.00 54.51 C ATOM 784 CD LYS A 75 4.963 22.329 -24.737 1.00 11.14 C ATOM 785 CE LYS A 75 4.736 23.301 -25.884 1.00 71.25 C ATOM 786 NZ LYS A 75 5.592 22.980 -27.060 1.00 51.11 N ATOM 0 H LYS A 75 5.122 25.782 -21.577 1.00 62.42 H new ATOM 0 HA LYS A 75 5.988 23.089 -21.121 1.00 22.52 H new ATOM 0 HB2 LYS A 75 5.623 24.965 -23.418 1.00 42.43 H new ATOM 0 HB3 LYS A 75 6.784 23.673 -23.652 1.00 42.43 H new ATOM 0 HG2 LYS A 75 4.713 22.247 -22.607 1.00 54.51 H new ATOM 0 HG3 LYS A 75 3.823 23.542 -23.382 1.00 54.51 H new ATOM 0 HD2 LYS A 75 5.971 21.920 -24.800 1.00 11.14 H new ATOM 0 HD3 LYS A 75 4.272 21.491 -24.827 1.00 11.14 H new ATOM 0 HE2 LYS A 75 3.687 23.275 -26.180 1.00 71.25 H new ATOM 0 HE3 LYS A 75 4.947 24.316 -25.547 1.00 71.25 H new ATOM 0 HZ1 LYS A 75 5.672 23.818 -27.670 1.00 51.11 H new ATOM 0 HZ2 LYS A 75 6.538 22.697 -26.734 1.00 51.11 H new ATOM 0 HZ3 LYS A 75 5.164 22.200 -27.598 1.00 51.11 H new ATOM 800 N ARG A 76 8.218 25.469 -21.466 1.00 20.42 N ATOM 801 CA ARG A 76 9.635 25.783 -21.328 1.00 20.35 C ATOM 802 C ARG A 76 10.065 25.721 -19.865 1.00 24.11 C ATOM 803 O ARG A 76 11.256 25.635 -19.560 1.00 33.12 O ATOM 804 CB ARG A 76 9.930 27.171 -21.899 1.00 34.13 C ATOM 805 CG ARG A 76 11.397 27.560 -21.827 1.00 62.05 C ATOM 806 CD ARG A 76 11.832 28.322 -23.069 1.00 44.04 C ATOM 807 NE ARG A 76 11.730 29.768 -22.888 1.00 64.43 N ATOM 808 CZ ARG A 76 11.898 30.645 -23.871 1.00 42.04 C ATOM 809 NH1 ARG A 76 12.174 30.226 -25.099 1.00 24.15 N ATOM 810 NH2 ARG A 76 11.789 31.945 -23.628 1.00 24.11 N ATOM 0 H ARG A 76 7.614 26.283 -21.580 1.00 20.42 H new ATOM 0 HA ARG A 76 10.202 25.040 -21.888 1.00 20.35 H new ATOM 0 HB2 ARG A 76 9.605 27.203 -22.939 1.00 34.13 H new ATOM 0 HB3 ARG A 76 9.340 27.910 -21.357 1.00 34.13 H new ATOM 0 HG2 ARG A 76 11.569 28.174 -20.943 1.00 62.05 H new ATOM 0 HG3 ARG A 76 12.007 26.664 -21.716 1.00 62.05 H new ATOM 0 HD2 ARG A 76 12.861 28.059 -23.314 1.00 44.04 H new ATOM 0 HD3 ARG A 76 11.216 28.018 -23.915 1.00 44.04 H new ATOM 0 HE ARG A 76 11.518 30.123 -21.956 1.00 64.43 H new ATOM 0 HH11 ARG A 76 12.258 29.228 -25.290 1.00 24.15 H new ATOM 0 HH12 ARG A 76 12.302 30.902 -25.852 1.00 24.15 H new ATOM 0 HH21 ARG A 76 11.576 32.272 -22.685 1.00 24.11 H new ATOM 0 HH22 ARG A 76 11.918 32.618 -24.384 1.00 24.11 H new ATOM 824 N LEU A 77 9.090 25.766 -18.964 1.00 71.13 N ATOM 825 CA LEU A 77 9.367 25.716 -17.533 1.00 21.41 C ATOM 826 C LEU A 77 9.731 24.300 -17.098 1.00 60.52 C ATOM 827 O LEU A 77 10.777 24.075 -16.487 1.00 50.54 O ATOM 828 CB LEU A 77 8.155 26.209 -16.741 1.00 31.30 C ATOM 829 CG LEU A 77 8.402 27.391 -15.803 1.00 33.54 C ATOM 830 CD1 LEU A 77 9.628 27.139 -14.939 1.00 10.30 C ATOM 831 CD2 LEU A 77 8.562 28.678 -16.597 1.00 54.35 C ATOM 0 H LEU A 77 8.100 25.837 -19.199 1.00 71.13 H new ATOM 0 HA LEU A 77 10.216 26.369 -17.330 1.00 21.41 H new ATOM 0 HB2 LEU A 77 7.374 26.489 -17.448 1.00 31.30 H new ATOM 0 HB3 LEU A 77 7.769 25.378 -16.151 1.00 31.30 H new ATOM 0 HG LEU A 77 7.537 27.498 -15.148 1.00 33.54 H new ATOM 0 HD11 LEU A 77 9.788 27.991 -14.278 1.00 10.30 H new ATOM 0 HD12 LEU A 77 9.474 26.240 -14.342 1.00 10.30 H new ATOM 0 HD13 LEU A 77 10.502 27.005 -15.577 1.00 10.30 H new ATOM 0 HD21 LEU A 77 8.737 29.508 -15.913 1.00 54.35 H new ATOM 0 HD22 LEU A 77 9.409 28.583 -17.277 1.00 54.35 H new ATOM 0 HD23 LEU A 77 7.655 28.866 -17.171 1.00 54.35 H new ATOM 843 N LEU A 78 8.863 23.346 -17.419 1.00 12.54 N ATOM 844 CA LEU A 78 9.093 21.950 -17.063 1.00 45.54 C ATOM 845 C LEU A 78 10.465 21.486 -17.544 1.00 34.24 C ATOM 846 O LEU A 78 11.241 20.912 -16.778 1.00 52.13 O ATOM 847 CB LEU A 78 8.002 21.064 -17.665 1.00 61.42 C ATOM 848 CG LEU A 78 7.458 19.960 -16.758 1.00 21.42 C ATOM 849 CD1 LEU A 78 5.944 20.056 -16.648 1.00 43.32 C ATOM 850 CD2 LEU A 78 7.871 18.590 -17.278 1.00 14.23 C ATOM 0 H LEU A 78 7.994 23.514 -17.925 1.00 12.54 H new ATOM 0 HA LEU A 78 9.061 21.866 -15.977 1.00 45.54 H new ATOM 0 HB2 LEU A 78 7.171 21.701 -17.968 1.00 61.42 H new ATOM 0 HB3 LEU A 78 8.396 20.602 -18.570 1.00 61.42 H new ATOM 0 HG LEU A 78 7.883 20.092 -15.763 1.00 21.42 H new ATOM 0 HD11 LEU A 78 5.575 19.262 -15.999 1.00 43.32 H new ATOM 0 HD12 LEU A 78 5.670 21.024 -16.229 1.00 43.32 H new ATOM 0 HD13 LEU A 78 5.500 19.951 -17.638 1.00 43.32 H new ATOM 0 HD21 LEU A 78 7.475 17.817 -16.620 1.00 14.23 H new ATOM 0 HD22 LEU A 78 7.476 18.448 -18.284 1.00 14.23 H new ATOM 0 HD23 LEU A 78 8.959 18.523 -17.303 1.00 14.23 H new ATOM 862 N LEU A 79 10.758 21.739 -18.814 1.00 75.23 N ATOM 863 CA LEU A 79 12.037 21.349 -19.397 1.00 32.40 C ATOM 864 C LEU A 79 13.198 21.842 -18.540 1.00 64.32 C ATOM 865 O LEU A 79 14.236 21.185 -18.446 1.00 14.23 O ATOM 866 CB LEU A 79 12.164 21.904 -20.817 1.00 35.23 C ATOM 867 CG LEU A 79 11.424 21.130 -21.909 1.00 22.24 C ATOM 868 CD1 LEU A 79 10.831 22.086 -22.932 1.00 62.41 C ATOM 869 CD2 LEU A 79 12.358 20.136 -22.583 1.00 62.50 C ATOM 0 H LEU A 79 10.127 22.213 -19.461 1.00 75.23 H new ATOM 0 HA LEU A 79 12.074 20.260 -19.435 1.00 32.40 H new ATOM 0 HB2 LEU A 79 11.800 22.932 -20.818 1.00 35.23 H new ATOM 0 HB3 LEU A 79 13.222 21.940 -21.078 1.00 35.23 H new ATOM 0 HG LEU A 79 10.608 20.575 -21.446 1.00 22.24 H new ATOM 0 HD11 LEU A 79 10.308 21.517 -23.701 1.00 62.41 H new ATOM 0 HD12 LEU A 79 10.129 22.758 -22.438 1.00 62.41 H new ATOM 0 HD13 LEU A 79 11.630 22.669 -23.391 1.00 62.41 H new ATOM 0 HD21 LEU A 79 11.815 19.594 -23.357 1.00 62.50 H new ATOM 0 HD22 LEU A 79 13.195 20.670 -23.033 1.00 62.50 H new ATOM 0 HD23 LEU A 79 12.734 19.430 -21.842 1.00 62.50 H new ATOM 881 N ASP A 80 13.016 23.000 -17.916 1.00 44.35 N ATOM 882 CA ASP A 80 14.048 23.580 -17.064 1.00 51.33 C ATOM 883 C ASP A 80 14.014 22.960 -15.671 1.00 60.21 C ATOM 884 O ASP A 80 15.052 22.786 -15.031 1.00 73.21 O ATOM 885 CB ASP A 80 13.866 25.096 -16.966 1.00 33.32 C ATOM 886 CG ASP A 80 15.188 25.837 -16.942 1.00 53.42 C ATOM 887 OD1 ASP A 80 16.069 25.504 -17.761 1.00 24.42 O ATOM 888 OD2 ASP A 80 15.341 26.751 -16.105 1.00 12.24 O ATOM 0 H ASP A 80 12.164 23.556 -17.984 1.00 44.35 H new ATOM 0 HA ASP A 80 15.018 23.367 -17.513 1.00 51.33 H new ATOM 0 HB2 ASP A 80 13.273 25.443 -17.812 1.00 33.32 H new ATOM 0 HB3 ASP A 80 13.303 25.334 -16.064 1.00 33.32 H new ATOM 893 N THR A 81 12.814 22.628 -15.205 1.00 53.33 N ATOM 894 CA THR A 81 12.644 22.030 -13.887 1.00 72.45 C ATOM 895 C THR A 81 13.191 20.607 -13.855 1.00 42.31 C ATOM 896 O THR A 81 13.593 20.110 -12.802 1.00 61.54 O ATOM 897 CB THR A 81 11.162 22.007 -13.468 1.00 30.05 C ATOM 898 OG1 THR A 81 10.466 23.106 -14.067 1.00 21.34 O ATOM 899 CG2 THR A 81 11.027 22.079 -11.954 1.00 3.50 C ATOM 0 H THR A 81 11.945 22.763 -15.722 1.00 53.33 H new ATOM 0 HA THR A 81 13.203 22.648 -13.185 1.00 72.45 H new ATOM 0 HB THR A 81 10.724 21.070 -13.812 1.00 30.05 H new ATOM 0 HG1 THR A 81 10.503 23.024 -15.043 1.00 21.34 H new ATOM 0 HG21 THR A 81 9.972 22.061 -11.682 1.00 3.50 H new ATOM 0 HG22 THR A 81 11.533 21.225 -11.503 1.00 3.50 H new ATOM 0 HG23 THR A 81 11.480 23.002 -11.592 1.00 3.50 H new ATOM 907 N LEU A 82 13.205 19.957 -15.014 1.00 1.35 N ATOM 908 CA LEU A 82 13.705 18.591 -15.118 1.00 73.31 C ATOM 909 C LEU A 82 15.174 18.516 -14.717 1.00 24.01 C ATOM 910 O LEU A 82 15.540 17.782 -13.799 1.00 70.03 O ATOM 911 CB LEU A 82 13.527 18.069 -16.545 1.00 54.41 C ATOM 912 CG LEU A 82 12.094 17.742 -16.966 1.00 74.31 C ATOM 913 CD1 LEU A 82 12.079 17.065 -18.328 1.00 52.41 C ATOM 914 CD2 LEU A 82 11.420 16.861 -15.924 1.00 13.11 C ATOM 0 H LEU A 82 12.876 20.354 -15.894 1.00 1.35 H new ATOM 0 HA LEU A 82 13.129 17.967 -14.435 1.00 73.31 H new ATOM 0 HB2 LEU A 82 13.926 18.812 -17.235 1.00 54.41 H new ATOM 0 HB3 LEU A 82 14.132 17.170 -16.660 1.00 54.41 H new ATOM 0 HG LEU A 82 11.536 18.675 -17.040 1.00 74.31 H new ATOM 0 HD11 LEU A 82 11.051 16.840 -18.611 1.00 52.41 H new ATOM 0 HD12 LEU A 82 12.522 17.730 -19.070 1.00 52.41 H new ATOM 0 HD13 LEU A 82 12.653 16.140 -18.281 1.00 52.41 H new ATOM 0 HD21 LEU A 82 10.401 16.638 -16.240 1.00 13.11 H new ATOM 0 HD22 LEU A 82 11.978 15.931 -15.818 1.00 13.11 H new ATOM 0 HD23 LEU A 82 11.397 17.382 -14.967 1.00 13.11 H new ATOM 926 N GLN A 83 16.011 19.282 -15.410 1.00 22.15 N ATOM 927 CA GLN A 83 17.441 19.303 -15.124 1.00 11.02 C ATOM 928 C GLN A 83 17.712 19.902 -13.748 1.00 22.13 C ATOM 929 O GLN A 83 18.736 19.617 -13.126 1.00 24.53 O ATOM 930 CB GLN A 83 18.185 20.101 -16.196 1.00 71.10 C ATOM 931 CG GLN A 83 17.760 19.757 -17.615 1.00 1.14 C ATOM 932 CD GLN A 83 18.807 20.133 -18.645 1.00 22.44 C ATOM 933 OE1 GLN A 83 19.765 19.393 -18.871 1.00 70.33 O ATOM 934 NE2 GLN A 83 18.630 21.288 -19.275 1.00 61.33 N ATOM 0 H GLN A 83 15.724 19.896 -16.173 1.00 22.15 H new ATOM 0 HA GLN A 83 17.802 18.275 -15.130 1.00 11.02 H new ATOM 0 HB2 GLN A 83 18.021 21.165 -16.024 1.00 71.10 H new ATOM 0 HB3 GLN A 83 19.255 19.922 -16.093 1.00 71.10 H new ATOM 0 HG2 GLN A 83 17.559 18.688 -17.681 1.00 1.14 H new ATOM 0 HG3 GLN A 83 16.827 20.272 -17.846 1.00 1.14 H new ATOM 0 HE21 GLN A 83 17.821 21.870 -19.056 1.00 61.33 H new ATOM 0 HE22 GLN A 83 19.303 21.594 -19.978 1.00 61.33 H new ATOM 943 N LEU A 84 16.789 20.733 -13.278 1.00 1.45 N ATOM 944 CA LEU A 84 16.929 21.374 -11.974 1.00 74.51 C ATOM 945 C LEU A 84 17.040 20.332 -10.865 1.00 41.11 C ATOM 946 O LEU A 84 18.068 20.232 -10.195 1.00 13.11 O ATOM 947 CB LEU A 84 15.737 22.295 -11.706 1.00 62.23 C ATOM 948 CG LEU A 84 15.893 23.272 -10.541 1.00 1.04 C ATOM 949 CD1 LEU A 84 16.766 24.450 -10.945 1.00 14.32 C ATOM 950 CD2 LEU A 84 14.531 23.754 -10.063 1.00 21.23 C ATOM 0 H LEU A 84 15.936 20.979 -13.779 1.00 1.45 H new ATOM 0 HA LEU A 84 17.844 21.967 -11.984 1.00 74.51 H new ATOM 0 HB2 LEU A 84 15.536 22.869 -12.611 1.00 62.23 H new ATOM 0 HB3 LEU A 84 14.860 21.676 -11.520 1.00 62.23 H new ATOM 0 HG LEU A 84 16.381 22.750 -9.718 1.00 1.04 H new ATOM 0 HD11 LEU A 84 16.866 25.135 -10.103 1.00 14.32 H new ATOM 0 HD12 LEU A 84 17.752 24.089 -11.238 1.00 14.32 H new ATOM 0 HD13 LEU A 84 16.307 24.972 -11.785 1.00 14.32 H new ATOM 0 HD21 LEU A 84 14.662 24.449 -9.233 1.00 21.23 H new ATOM 0 HD22 LEU A 84 14.016 24.258 -10.881 1.00 21.23 H new ATOM 0 HD23 LEU A 84 13.939 22.901 -9.732 1.00 21.23 H new ATOM 962 N SER A 85 15.976 19.557 -10.679 1.00 2.31 N ATOM 963 CA SER A 85 15.954 18.524 -9.650 1.00 51.02 C ATOM 964 C SER A 85 16.151 17.141 -10.265 1.00 13.54 C ATOM 965 O SER A 85 15.486 16.178 -9.882 1.00 53.42 O ATOM 966 CB SER A 85 14.632 18.569 -8.881 1.00 3.22 C ATOM 967 OG SER A 85 14.840 18.342 -7.497 1.00 54.44 O ATOM 0 H SER A 85 15.118 19.625 -11.227 1.00 2.31 H new ATOM 0 HA SER A 85 16.775 18.716 -8.959 1.00 51.02 H new ATOM 0 HB2 SER A 85 14.156 19.539 -9.026 1.00 3.22 H new ATOM 0 HB3 SER A 85 13.951 17.816 -9.278 1.00 3.22 H new ATOM 0 HG SER A 85 13.981 18.377 -7.027 1.00 54.44 H new ATOM 973 N LYS A 86 17.069 17.051 -11.220 1.00 45.12 N ATOM 974 CA LYS A 86 17.357 15.788 -11.889 1.00 21.43 C ATOM 975 C LYS A 86 17.907 14.763 -10.902 1.00 35.42 C ATOM 976 O LYS A 86 17.504 13.599 -10.912 1.00 22.01 O ATOM 977 CB LYS A 86 18.359 16.005 -13.025 1.00 75.23 C ATOM 978 CG LYS A 86 19.769 16.301 -12.545 1.00 72.21 C ATOM 979 CD LYS A 86 20.630 15.049 -12.541 1.00 5.35 C ATOM 980 CE LYS A 86 22.046 15.346 -13.010 1.00 65.22 C ATOM 981 NZ LYS A 86 23.067 14.833 -12.054 1.00 73.35 N ATOM 0 H LYS A 86 17.627 17.839 -11.549 1.00 45.12 H new ATOM 0 HA LYS A 86 16.425 15.405 -12.303 1.00 21.43 H new ATOM 0 HB2 LYS A 86 18.378 15.116 -13.656 1.00 75.23 H new ATOM 0 HB3 LYS A 86 18.016 16.831 -13.648 1.00 75.23 H new ATOM 0 HG2 LYS A 86 20.223 17.054 -13.189 1.00 72.21 H new ATOM 0 HG3 LYS A 86 19.732 16.721 -11.540 1.00 72.21 H new ATOM 0 HD2 LYS A 86 20.659 14.629 -11.536 1.00 5.35 H new ATOM 0 HD3 LYS A 86 20.182 14.295 -13.188 1.00 5.35 H new ATOM 0 HE2 LYS A 86 22.206 14.895 -13.989 1.00 65.22 H new ATOM 0 HE3 LYS A 86 22.170 16.422 -13.131 1.00 65.22 H new ATOM 0 HZ1 LYS A 86 24.019 15.055 -12.410 1.00 73.35 H new ATOM 0 HZ2 LYS A 86 22.931 15.282 -11.126 1.00 73.35 H new ATOM 0 HZ3 LYS A 86 22.966 13.802 -11.958 1.00 73.35 H new TER 995 LYS A 86