USER MOD reduce.3.24.130724 H: found=0, std=0, add=592, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 592 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 72 ASN : amide:sc= 1.22 K(o=2.1,f=-5.1!) USER MOD Set 1.2: A 74 ASN : amide:sc= 0.886 K(o=2.1,f=0.44) USER MOD Set 2.1: A 42 HIS : no HE2:sc= -0.0683 K(o=1.6,f=-5.4!) USER MOD Set 2.2: A 45 ASN : amide:sc= 1.71 K(o=1.6,f=-10!) USER MOD Set 3.1: A 24 THR OG1 : rot -44:sc= 1.34 USER MOD Set 3.2: A 25 LYS NZ :NH3+ -176:sc= 0.577 (180deg=0.175) USER MOD Set 4.1: A 13 THR OG1 : rot -140:sc= 0.861 USER MOD Set 4.2: A 69 LYS NZ :NH3+ 155:sc= 1.25! (180deg=-1.09) USER MOD Single : A 1 SER N :NH3+ 168:sc= 0.881 (180deg=0.405) USER MOD Single : A 1 SER OG : rot -117:sc= 0.316 USER MOD Single : A 5 ASN : amide:sc= 0.00872 X(o=0.0087,f=-0.24) USER MOD Single : A 18 LYS NZ :NH3+ -174:sc= 0.48 (180deg=0.412) USER MOD Single : A 19 TYR OH : rot -19:sc= 1.14 USER MOD Single : A 20 ASN : amide:sc= 1.12 K(o=1.1,f=-6.8!) USER MOD Single : A 21 GLN : amide:sc= 0.569 K(o=0.57,f=-6!) USER MOD Single : A 26 SER OG : rot -128:sc= 0.48 USER MOD Single : A 41 GLN : amide:sc= 2.5 K(o=2.5,f=-5.8!) USER MOD Single : A 47 GLN : amide:sc= 1.09 K(o=1.1,f=-0.58) USER MOD Single : A 49 MET CE :methyl -144:sc= 0 (180deg=-0.331) USER MOD Single : A 50 GLN : amide:sc= 0.764 K(o=0.76,f=-1.7) USER MOD Single : A 57 THR OG1 : rot 120:sc= 1.16 USER MOD Single : A 61 LYS NZ :NH3+ -153:sc= 1.27 (180deg=-0.467) USER MOD Single : A 64 GLN : amide:sc= 0.817 K(o=0.82,f=-0.0057) USER MOD Single : A 79 SER OG : rot 180:sc= 0 USER MOD Single : A 81 THR OG1 : rot 83:sc= 1.18 USER MOD Single : A 83 LYS NZ :NH3+ 175:sc= 2.35 (180deg=1.77) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 0.161 9.702 12.201 1.00 0.00 N ATOM 2 CA SER A 1 -1.067 9.359 12.933 1.00 0.00 C ATOM 3 C SER A 1 -1.519 7.950 12.538 1.00 0.00 C ATOM 4 O SER A 1 -0.714 7.163 12.047 1.00 0.00 O ATOM 5 CB SER A 1 -2.157 10.411 12.658 1.00 0.00 C ATOM 6 OG SER A 1 -3.276 10.216 13.507 1.00 0.00 O ATOM 0 H1 SER A 1 0.356 10.718 12.308 1.00 0.00 H new ATOM 0 H2 SER A 1 0.958 9.154 12.584 1.00 0.00 H new ATOM 0 H3 SER A 1 0.039 9.477 11.193 1.00 0.00 H new ATOM 0 HA SER A 1 -0.874 9.363 14.006 1.00 0.00 H new ATOM 0 HB2 SER A 1 -1.750 11.410 12.811 1.00 0.00 H new ATOM 0 HB3 SER A 1 -2.471 10.351 11.616 1.00 0.00 H new ATOM 0 HG SER A 1 -4.065 10.004 12.965 1.00 0.00 H new ATOM 14 N ALA A 2 -2.807 7.643 12.713 1.00 0.00 N ATOM 15 CA ALA A 2 -3.467 6.465 12.164 1.00 0.00 C ATOM 16 C ALA A 2 -4.966 6.767 12.027 1.00 0.00 C ATOM 17 O ALA A 2 -5.644 6.885 13.045 1.00 0.00 O ATOM 18 CB ALA A 2 -3.207 5.229 13.032 1.00 0.00 C ATOM 0 H ALA A 2 -3.437 8.230 13.260 1.00 0.00 H new ATOM 0 HA ALA A 2 -3.059 6.236 11.180 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -3.712 4.366 12.597 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -2.135 5.036 13.079 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -3.589 5.404 14.038 1.00 0.00 H new ATOM 24 N PRO A 3 -5.487 6.960 10.804 1.00 0.00 N ATOM 25 CA PRO A 3 -6.878 7.330 10.594 1.00 0.00 C ATOM 26 C PRO A 3 -7.825 6.178 10.902 1.00 0.00 C ATOM 27 O PRO A 3 -7.436 5.013 10.892 1.00 0.00 O ATOM 28 CB PRO A 3 -6.995 7.753 9.125 1.00 0.00 C ATOM 29 CG PRO A 3 -5.775 7.134 8.439 1.00 0.00 C ATOM 30 CD PRO A 3 -4.756 6.905 9.553 1.00 0.00 C ATOM 0 HA PRO A 3 -7.162 8.139 11.267 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -7.923 7.391 8.682 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -6.996 8.838 9.025 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -6.035 6.197 7.946 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -5.376 7.798 7.672 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -4.264 5.940 9.435 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -3.976 7.666 9.527 1.00 0.00 H new ATOM 38 N ALA A 4 -9.099 6.513 11.126 1.00 0.00 N ATOM 39 CA ALA A 4 -10.142 5.514 11.268 1.00 0.00 C ATOM 40 C ALA A 4 -10.237 4.690 9.981 1.00 0.00 C ATOM 41 O ALA A 4 -10.239 3.463 10.012 1.00 0.00 O ATOM 42 CB ALA A 4 -11.476 6.194 11.589 1.00 0.00 C ATOM 0 H ALA A 4 -9.426 7.475 11.212 1.00 0.00 H new ATOM 0 HA ALA A 4 -9.900 4.842 12.092 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -12.254 5.438 11.694 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -11.385 6.753 12.521 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -11.740 6.876 10.781 1.00 0.00 H new ATOM 48 N ASN A 5 -10.243 5.375 8.834 1.00 0.00 N ATOM 49 CA ASN A 5 -10.178 4.741 7.518 1.00 0.00 C ATOM 50 C ASN A 5 -8.713 4.518 7.162 1.00 0.00 C ATOM 51 O ASN A 5 -8.236 4.977 6.126 1.00 0.00 O ATOM 52 CB ASN A 5 -10.922 5.550 6.437 1.00 0.00 C ATOM 53 CG ASN A 5 -10.717 7.050 6.564 1.00 0.00 C ATOM 54 OD1 ASN A 5 -11.623 7.791 6.927 1.00 0.00 O ATOM 55 ND2 ASN A 5 -9.496 7.499 6.308 1.00 0.00 N ATOM 0 H ASN A 5 -10.294 6.393 8.794 1.00 0.00 H new ATOM 0 HA ASN A 5 -10.692 3.780 7.559 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -10.584 5.226 5.453 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -11.988 5.329 6.497 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -9.286 8.492 6.411 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -8.767 6.852 6.008 1.00 0.00 H new ATOM 62 N ALA A 6 -8.005 3.802 8.030 1.00 0.00 N ATOM 63 CA ALA A 6 -6.719 3.201 7.725 1.00 0.00 C ATOM 64 C ALA A 6 -6.953 1.809 7.158 1.00 0.00 C ATOM 65 O ALA A 6 -7.760 1.054 7.696 1.00 0.00 O ATOM 66 CB ALA A 6 -5.885 3.092 9.003 1.00 0.00 C ATOM 0 H ALA A 6 -8.319 3.622 8.984 1.00 0.00 H new ATOM 0 HA ALA A 6 -6.187 3.817 7.001 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -4.920 2.641 8.771 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -5.729 4.086 9.421 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -6.411 2.471 9.729 1.00 0.00 H new ATOM 72 N VAL A 7 -6.225 1.446 6.101 1.00 0.00 N ATOM 73 CA VAL A 7 -6.133 0.055 5.712 1.00 0.00 C ATOM 74 C VAL A 7 -5.289 -0.650 6.765 1.00 0.00 C ATOM 75 O VAL A 7 -4.073 -0.455 6.844 1.00 0.00 O ATOM 76 CB VAL A 7 -5.520 -0.112 4.324 1.00 0.00 C ATOM 77 CG1 VAL A 7 -5.412 -1.596 3.954 1.00 0.00 C ATOM 78 CG2 VAL A 7 -6.366 0.593 3.261 1.00 0.00 C ATOM 0 H VAL A 7 -5.700 2.092 5.512 1.00 0.00 H new ATOM 0 HA VAL A 7 -7.131 -0.380 5.655 1.00 0.00 H new ATOM 0 HB VAL A 7 -4.526 0.335 4.354 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -4.973 -1.692 2.961 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -4.781 -2.107 4.681 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -6.405 -2.045 3.956 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -5.906 0.458 2.282 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -7.369 0.167 3.253 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -6.426 1.657 3.490 1.00 0.00 H new ATOM 88 N ALA A 8 -5.965 -1.470 7.559 1.00 0.00 N ATOM 89 CA ALA A 8 -5.352 -2.306 8.566 1.00 0.00 C ATOM 90 C ALA A 8 -4.648 -3.479 7.890 1.00 0.00 C ATOM 91 O ALA A 8 -5.128 -3.985 6.876 1.00 0.00 O ATOM 92 CB ALA A 8 -6.422 -2.808 9.536 1.00 0.00 C ATOM 0 H ALA A 8 -6.979 -1.570 7.514 1.00 0.00 H new ATOM 0 HA ALA A 8 -4.616 -1.730 9.127 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -5.958 -3.438 10.295 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -6.905 -1.957 10.017 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -7.166 -3.387 8.989 1.00 0.00 H new ATOM 98 N ALA A 9 -3.525 -3.925 8.450 1.00 0.00 N ATOM 99 CA ALA A 9 -2.818 -5.113 7.983 1.00 0.00 C ATOM 100 C ALA A 9 -3.777 -6.294 7.780 1.00 0.00 C ATOM 101 O ALA A 9 -3.686 -7.010 6.785 1.00 0.00 O ATOM 102 CB ALA A 9 -1.715 -5.468 8.982 1.00 0.00 C ATOM 0 H ALA A 9 -3.078 -3.468 9.245 1.00 0.00 H new ATOM 0 HA ALA A 9 -2.370 -4.897 7.013 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -1.184 -6.355 8.637 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -1.016 -4.635 9.064 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -2.158 -5.667 9.958 1.00 0.00 H new ATOM 108 N ASP A 10 -4.700 -6.483 8.726 1.00 0.00 N ATOM 109 CA ASP A 10 -5.680 -7.555 8.768 1.00 0.00 C ATOM 110 C ASP A 10 -7.016 -7.164 8.117 1.00 0.00 C ATOM 111 O ASP A 10 -7.996 -7.893 8.272 1.00 0.00 O ATOM 112 CB ASP A 10 -5.889 -7.950 10.240 1.00 0.00 C ATOM 113 CG ASP A 10 -6.413 -6.786 11.075 1.00 0.00 C ATOM 114 OD1 ASP A 10 -5.750 -5.725 11.022 1.00 0.00 O ATOM 115 OD2 ASP A 10 -7.445 -6.973 11.751 1.00 0.00 O ATOM 0 H ASP A 10 -4.783 -5.854 9.524 1.00 0.00 H new ATOM 0 HA ASP A 10 -5.301 -8.398 8.190 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -6.592 -8.782 10.296 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -4.946 -8.301 10.659 1.00 0.00 H new ATOM 120 N ASP A 11 -7.082 -6.056 7.365 1.00 0.00 N ATOM 121 CA ASP A 11 -8.278 -5.731 6.589 1.00 0.00 C ATOM 122 C ASP A 11 -8.583 -6.902 5.641 1.00 0.00 C ATOM 123 O ASP A 11 -7.679 -7.580 5.156 1.00 0.00 O ATOM 124 CB ASP A 11 -8.083 -4.389 5.862 1.00 0.00 C ATOM 125 CG ASP A 11 -9.264 -3.880 5.047 1.00 0.00 C ATOM 126 OD1 ASP A 11 -10.166 -4.658 4.666 1.00 0.00 O ATOM 127 OD2 ASP A 11 -9.268 -2.669 4.741 1.00 0.00 O ATOM 0 H ASP A 11 -6.325 -5.377 7.280 1.00 0.00 H new ATOM 0 HA ASP A 11 -9.144 -5.601 7.237 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -7.830 -3.632 6.605 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -7.225 -4.483 5.197 1.00 0.00 H new ATOM 132 N ALA A 12 -9.858 -7.133 5.337 1.00 0.00 N ATOM 133 CA ALA A 12 -10.254 -8.178 4.404 1.00 0.00 C ATOM 134 C ALA A 12 -9.715 -7.816 3.022 1.00 0.00 C ATOM 135 O ALA A 12 -9.170 -8.652 2.299 1.00 0.00 O ATOM 136 CB ALA A 12 -11.780 -8.307 4.392 1.00 0.00 C ATOM 0 H ALA A 12 -10.638 -6.605 5.728 1.00 0.00 H new ATOM 0 HA ALA A 12 -9.843 -9.142 4.705 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -12.073 -9.090 3.693 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -12.131 -8.563 5.392 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -12.223 -7.360 4.083 1.00 0.00 H new ATOM 142 N THR A 13 -9.833 -6.533 2.678 1.00 0.00 N ATOM 143 CA THR A 13 -9.272 -5.995 1.460 1.00 0.00 C ATOM 144 C THR A 13 -7.747 -6.160 1.480 1.00 0.00 C ATOM 145 O THR A 13 -7.154 -6.568 0.484 1.00 0.00 O ATOM 146 CB THR A 13 -9.697 -4.526 1.354 1.00 0.00 C ATOM 147 OG1 THR A 13 -11.072 -4.376 1.660 1.00 0.00 O ATOM 148 CG2 THR A 13 -9.461 -3.984 -0.058 1.00 0.00 C ATOM 0 H THR A 13 -10.325 -5.843 3.246 1.00 0.00 H new ATOM 0 HA THR A 13 -9.638 -6.528 0.583 1.00 0.00 H new ATOM 0 HB THR A 13 -9.092 -3.967 2.068 1.00 0.00 H new ATOM 0 HG1 THR A 13 -11.474 -3.724 1.049 1.00 0.00 H new ATOM 0 HG21 THR A 13 -9.772 -2.940 -0.104 1.00 0.00 H new ATOM 0 HG22 THR A 13 -8.402 -4.059 -0.304 1.00 0.00 H new ATOM 0 HG23 THR A 13 -10.041 -4.567 -0.773 1.00 0.00 H new ATOM 156 N ALA A 14 -7.105 -5.875 2.619 1.00 0.00 N ATOM 157 CA ALA A 14 -5.664 -6.044 2.741 1.00 0.00 C ATOM 158 C ALA A 14 -5.272 -7.489 2.484 1.00 0.00 C ATOM 159 O ALA A 14 -4.329 -7.745 1.746 1.00 0.00 O ATOM 160 CB ALA A 14 -5.153 -5.623 4.117 1.00 0.00 C ATOM 0 H ALA A 14 -7.563 -5.528 3.462 1.00 0.00 H new ATOM 0 HA ALA A 14 -5.205 -5.398 1.992 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -4.073 -5.766 4.164 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -5.388 -4.572 4.286 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -5.633 -6.230 4.885 1.00 0.00 H new ATOM 166 N ILE A 15 -5.997 -8.432 3.080 1.00 0.00 N ATOM 167 CA ILE A 15 -5.760 -9.854 2.914 1.00 0.00 C ATOM 168 C ILE A 15 -5.860 -10.196 1.426 1.00 0.00 C ATOM 169 O ILE A 15 -4.923 -10.757 0.862 1.00 0.00 O ATOM 170 CB ILE A 15 -6.717 -10.635 3.825 1.00 0.00 C ATOM 171 CG1 ILE A 15 -6.158 -10.546 5.255 1.00 0.00 C ATOM 172 CG2 ILE A 15 -6.864 -12.097 3.384 1.00 0.00 C ATOM 173 CD1 ILE A 15 -7.188 -10.929 6.312 1.00 0.00 C ATOM 0 H ILE A 15 -6.778 -8.221 3.701 1.00 0.00 H new ATOM 0 HA ILE A 15 -4.757 -10.145 3.225 1.00 0.00 H new ATOM 0 HB ILE A 15 -7.716 -10.202 3.770 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -5.291 -11.201 5.344 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -5.811 -9.530 5.443 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -7.550 -12.613 4.056 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -7.256 -12.133 2.368 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -5.890 -12.586 3.414 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -6.740 -10.849 7.302 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -8.044 -10.258 6.245 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -7.517 -11.955 6.145 1.00 0.00 H new ATOM 185 N ALA A 16 -6.961 -9.807 0.774 1.00 0.00 N ATOM 186 CA ALA A 16 -7.135 -10.019 -0.660 1.00 0.00 C ATOM 187 C ALA A 16 -5.967 -9.440 -1.471 1.00 0.00 C ATOM 188 O ALA A 16 -5.478 -10.073 -2.405 1.00 0.00 O ATOM 189 CB ALA A 16 -8.469 -9.419 -1.114 1.00 0.00 C ATOM 0 H ALA A 16 -7.748 -9.340 1.224 1.00 0.00 H new ATOM 0 HA ALA A 16 -7.145 -11.093 -0.845 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -8.595 -9.580 -2.185 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -9.286 -9.900 -0.577 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -8.477 -8.349 -0.904 1.00 0.00 H new ATOM 195 N LEU A 17 -5.520 -8.235 -1.112 1.00 0.00 N ATOM 196 CA LEU A 17 -4.435 -7.530 -1.796 1.00 0.00 C ATOM 197 C LEU A 17 -3.060 -7.981 -1.303 1.00 0.00 C ATOM 198 O LEU A 17 -2.053 -7.644 -1.917 1.00 0.00 O ATOM 199 CB LEU A 17 -4.685 -6.019 -1.734 1.00 0.00 C ATOM 200 CG LEU A 17 -5.975 -5.603 -2.467 1.00 0.00 C ATOM 201 CD1 LEU A 17 -6.166 -4.093 -2.319 1.00 0.00 C ATOM 202 CD2 LEU A 17 -5.952 -5.947 -3.963 1.00 0.00 C ATOM 0 H LEU A 17 -5.908 -7.714 -0.326 1.00 0.00 H new ATOM 0 HA LEU A 17 -4.429 -7.796 -2.853 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -4.747 -5.707 -0.691 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -3.836 -5.495 -2.174 1.00 0.00 H new ATOM 0 HG LEU A 17 -6.795 -6.160 -2.014 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -7.077 -3.789 -2.835 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -6.245 -3.838 -1.262 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -5.312 -3.574 -2.754 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -6.887 -5.630 -4.424 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -5.119 -5.433 -4.442 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -5.833 -7.023 -4.087 1.00 0.00 H new ATOM 214 N LYS A 18 -2.999 -8.810 -0.259 1.00 0.00 N ATOM 215 CA LYS A 18 -1.767 -9.288 0.346 1.00 0.00 C ATOM 216 C LYS A 18 -0.913 -8.092 0.779 1.00 0.00 C ATOM 217 O LYS A 18 0.297 -8.049 0.564 1.00 0.00 O ATOM 218 CB LYS A 18 -1.058 -10.279 -0.589 1.00 0.00 C ATOM 219 CG LYS A 18 -2.082 -11.158 -1.330 1.00 0.00 C ATOM 220 CD LYS A 18 -1.471 -12.390 -2.014 1.00 0.00 C ATOM 221 CE LYS A 18 -1.508 -13.666 -1.160 1.00 0.00 C ATOM 222 NZ LYS A 18 -0.421 -13.737 -0.166 1.00 0.00 N ATOM 0 H LYS A 18 -3.835 -9.175 0.198 1.00 0.00 H new ATOM 0 HA LYS A 18 -1.976 -9.855 1.253 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -0.450 -9.734 -1.311 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -0.380 -10.909 -0.013 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -2.842 -11.488 -0.621 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -2.589 -10.552 -2.081 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -2.003 -12.575 -2.947 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -0.436 -12.171 -2.275 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -2.466 -13.721 -0.644 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -1.448 -14.535 -1.815 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -0.442 -14.664 0.306 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 0.495 -13.612 -0.643 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -0.548 -12.985 0.541 1.00 0.00 H new ATOM 236 N TYR A 19 -1.586 -7.099 1.369 1.00 0.00 N ATOM 237 CA TYR A 19 -0.979 -5.864 1.831 1.00 0.00 C ATOM 238 C TYR A 19 -0.329 -6.079 3.197 1.00 0.00 C ATOM 239 O TYR A 19 -0.774 -6.925 3.969 1.00 0.00 O ATOM 240 CB TYR A 19 -2.039 -4.749 1.883 1.00 0.00 C ATOM 241 CG TYR A 19 -1.765 -3.570 2.809 1.00 0.00 C ATOM 242 CD1 TYR A 19 -2.224 -3.621 4.139 1.00 0.00 C ATOM 243 CD2 TYR A 19 -1.154 -2.390 2.340 1.00 0.00 C ATOM 244 CE1 TYR A 19 -2.278 -2.456 4.914 1.00 0.00 C ATOM 245 CE2 TYR A 19 -1.095 -1.255 3.174 1.00 0.00 C ATOM 246 CZ TYR A 19 -1.768 -1.253 4.404 1.00 0.00 C ATOM 247 OH TYR A 19 -1.948 -0.081 5.081 1.00 0.00 O ATOM 0 H TYR A 19 -2.591 -7.141 1.539 1.00 0.00 H new ATOM 0 HA TYR A 19 -0.199 -5.558 1.133 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -2.171 -4.361 0.873 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -2.987 -5.198 2.179 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -2.536 -4.564 4.564 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -0.733 -2.355 1.346 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -2.712 -2.484 5.903 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -0.531 -0.387 2.865 1.00 0.00 H new ATOM 0 HH TYR A 19 -2.686 -0.181 5.718 1.00 0.00 H new ATOM 257 N ASN A 20 0.662 -5.251 3.535 1.00 0.00 N ATOM 258 CA ASN A 20 1.039 -5.043 4.930 1.00 0.00 C ATOM 259 C ASN A 20 1.563 -3.625 5.082 1.00 0.00 C ATOM 260 O ASN A 20 2.538 -3.286 4.419 1.00 0.00 O ATOM 261 CB ASN A 20 2.080 -6.059 5.405 1.00 0.00 C ATOM 262 CG ASN A 20 2.430 -5.909 6.879 1.00 0.00 C ATOM 263 OD1 ASN A 20 1.952 -5.011 7.571 1.00 0.00 O ATOM 264 ND2 ASN A 20 3.301 -6.776 7.375 1.00 0.00 N ATOM 0 H ASN A 20 1.214 -4.717 2.864 1.00 0.00 H new ATOM 0 HA ASN A 20 0.158 -5.189 5.556 1.00 0.00 H new ATOM 0 HB2 ASN A 20 1.703 -7.066 5.228 1.00 0.00 H new ATOM 0 HB3 ASN A 20 2.986 -5.948 4.809 1.00 0.00 H new ATOM 0 HD21 ASN A 20 3.589 -6.708 8.351 1.00 0.00 H new ATOM 0 HD22 ASN A 20 3.683 -7.512 6.781 1.00 0.00 H new ATOM 271 N GLN A 21 0.941 -2.828 5.963 1.00 0.00 N ATOM 272 CA GLN A 21 1.435 -1.542 6.448 1.00 0.00 C ATOM 273 C GLN A 21 2.962 -1.566 6.577 1.00 0.00 C ATOM 274 O GLN A 21 3.663 -0.694 6.054 1.00 0.00 O ATOM 275 CB GLN A 21 0.831 -1.285 7.835 1.00 0.00 C ATOM 276 CG GLN A 21 -0.670 -0.985 7.837 1.00 0.00 C ATOM 277 CD GLN A 21 -1.238 -0.997 9.252 1.00 0.00 C ATOM 278 OE1 GLN A 21 -2.043 -1.856 9.601 1.00 0.00 O ATOM 279 NE2 GLN A 21 -0.811 -0.054 10.087 1.00 0.00 N ATOM 0 H GLN A 21 0.041 -3.078 6.372 1.00 0.00 H new ATOM 0 HA GLN A 21 1.151 -0.760 5.744 1.00 0.00 H new ATOM 0 HB2 GLN A 21 1.013 -2.157 8.462 1.00 0.00 H new ATOM 0 HB3 GLN A 21 1.355 -0.447 8.294 1.00 0.00 H new ATOM 0 HG2 GLN A 21 -0.849 -0.012 7.380 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -1.191 -1.724 7.228 1.00 0.00 H new ATOM 0 HE21 GLN A 21 -0.142 0.646 9.767 1.00 0.00 H new ATOM 0 HE22 GLN A 21 -1.153 -0.031 11.048 1.00 0.00 H new ATOM 288 N ASP A 22 3.464 -2.581 7.287 1.00 0.00 N ATOM 289 CA ASP A 22 4.883 -2.795 7.466 1.00 0.00 C ATOM 290 C ASP A 22 5.445 -3.426 6.196 1.00 0.00 C ATOM 291 O ASP A 22 5.551 -4.645 6.078 1.00 0.00 O ATOM 292 CB ASP A 22 5.137 -3.652 8.706 1.00 0.00 C ATOM 293 CG ASP A 22 6.622 -3.775 8.986 1.00 0.00 C ATOM 294 OD1 ASP A 22 7.362 -4.349 8.152 1.00 0.00 O ATOM 295 OD2 ASP A 22 7.054 -3.385 10.092 1.00 0.00 O ATOM 0 H ASP A 22 2.882 -3.277 7.753 1.00 0.00 H new ATOM 0 HA ASP A 22 5.395 -1.847 7.632 1.00 0.00 H new ATOM 0 HB2 ASP A 22 4.636 -3.210 9.567 1.00 0.00 H new ATOM 0 HB3 ASP A 22 4.707 -4.643 8.562 1.00 0.00 H new ATOM 300 N ALA A 23 5.798 -2.568 5.241 1.00 0.00 N ATOM 301 CA ALA A 23 6.488 -2.947 4.019 1.00 0.00 C ATOM 302 C ALA A 23 7.563 -4.020 4.234 1.00 0.00 C ATOM 303 O ALA A 23 7.562 -5.027 3.529 1.00 0.00 O ATOM 304 CB ALA A 23 7.063 -1.695 3.355 1.00 0.00 C ATOM 0 H ALA A 23 5.606 -1.568 5.301 1.00 0.00 H new ATOM 0 HA ALA A 23 5.757 -3.408 3.355 1.00 0.00 H new ATOM 0 HB1 ALA A 23 7.581 -1.975 2.438 1.00 0.00 H new ATOM 0 HB2 ALA A 23 6.254 -1.005 3.118 1.00 0.00 H new ATOM 0 HB3 ALA A 23 7.764 -1.212 4.035 1.00 0.00 H new ATOM 310 N THR A 24 8.478 -3.826 5.191 1.00 0.00 N ATOM 311 CA THR A 24 9.588 -4.756 5.400 1.00 0.00 C ATOM 312 C THR A 24 9.095 -6.188 5.633 1.00 0.00 C ATOM 313 O THR A 24 9.728 -7.137 5.178 1.00 0.00 O ATOM 314 CB THR A 24 10.522 -4.295 6.531 1.00 0.00 C ATOM 315 OG1 THR A 24 9.894 -4.343 7.799 1.00 0.00 O ATOM 316 CG2 THR A 24 11.057 -2.881 6.291 1.00 0.00 C ATOM 0 H THR A 24 8.469 -3.032 5.832 1.00 0.00 H new ATOM 0 HA THR A 24 10.172 -4.757 4.480 1.00 0.00 H new ATOM 0 HB THR A 24 11.356 -4.997 6.527 1.00 0.00 H new ATOM 0 HG1 THR A 24 8.988 -3.975 7.730 1.00 0.00 H new ATOM 0 HG21 THR A 24 11.712 -2.595 7.114 1.00 0.00 H new ATOM 0 HG22 THR A 24 11.617 -2.858 5.356 1.00 0.00 H new ATOM 0 HG23 THR A 24 10.223 -2.182 6.232 1.00 0.00 H new ATOM 324 N LYS A 25 7.974 -6.346 6.344 1.00 0.00 N ATOM 325 CA LYS A 25 7.353 -7.639 6.599 1.00 0.00 C ATOM 326 C LYS A 25 6.063 -7.800 5.787 1.00 0.00 C ATOM 327 O LYS A 25 5.145 -8.516 6.186 1.00 0.00 O ATOM 328 CB LYS A 25 7.134 -7.756 8.106 1.00 0.00 C ATOM 329 CG LYS A 25 8.500 -7.922 8.796 1.00 0.00 C ATOM 330 CD LYS A 25 8.445 -7.808 10.325 1.00 0.00 C ATOM 331 CE LYS A 25 7.999 -6.427 10.826 1.00 0.00 C ATOM 332 NZ LYS A 25 8.727 -5.313 10.184 1.00 0.00 N ATOM 0 H LYS A 25 7.469 -5.565 6.762 1.00 0.00 H new ATOM 0 HA LYS A 25 7.999 -8.455 6.273 1.00 0.00 H new ATOM 0 HB2 LYS A 25 6.626 -6.868 8.483 1.00 0.00 H new ATOM 0 HB3 LYS A 25 6.493 -8.609 8.329 1.00 0.00 H new ATOM 0 HG2 LYS A 25 8.915 -8.894 8.529 1.00 0.00 H new ATOM 0 HG3 LYS A 25 9.185 -7.167 8.410 1.00 0.00 H new ATOM 0 HD2 LYS A 25 7.761 -8.563 10.712 1.00 0.00 H new ATOM 0 HD3 LYS A 25 9.431 -8.032 10.733 1.00 0.00 H new ATOM 0 HE2 LYS A 25 6.931 -6.308 10.643 1.00 0.00 H new ATOM 0 HE3 LYS A 25 8.145 -6.374 11.905 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 8.430 -4.412 10.611 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 9.750 -5.441 10.322 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 8.514 -5.300 9.166 1.00 0.00 H new ATOM 346 N SER A 26 6.004 -7.154 4.625 1.00 0.00 N ATOM 347 CA SER A 26 5.058 -7.473 3.571 1.00 0.00 C ATOM 348 C SER A 26 5.584 -8.656 2.758 1.00 0.00 C ATOM 349 O SER A 26 6.712 -9.110 2.945 1.00 0.00 O ATOM 350 CB SER A 26 4.838 -6.244 2.681 1.00 0.00 C ATOM 351 OG SER A 26 3.744 -6.488 1.821 1.00 0.00 O ATOM 0 H SER A 26 6.626 -6.381 4.390 1.00 0.00 H new ATOM 0 HA SER A 26 4.098 -7.752 4.006 1.00 0.00 H new ATOM 0 HB2 SER A 26 4.645 -5.364 3.295 1.00 0.00 H new ATOM 0 HB3 SER A 26 5.735 -6.036 2.099 1.00 0.00 H new ATOM 0 HG SER A 26 4.008 -6.305 0.895 1.00 0.00 H new ATOM 357 N GLU A 27 4.783 -9.117 1.795 1.00 0.00 N ATOM 358 CA GLU A 27 5.175 -10.188 0.889 1.00 0.00 C ATOM 359 C GLU A 27 6.124 -9.685 -0.199 1.00 0.00 C ATOM 360 O GLU A 27 6.561 -10.475 -1.030 1.00 0.00 O ATOM 361 CB GLU A 27 3.935 -10.845 0.268 1.00 0.00 C ATOM 362 CG GLU A 27 3.046 -11.445 1.362 1.00 0.00 C ATOM 363 CD GLU A 27 1.880 -12.249 0.817 1.00 0.00 C ATOM 364 OE1 GLU A 27 1.958 -12.758 -0.324 1.00 0.00 O ATOM 365 OE2 GLU A 27 0.864 -12.378 1.537 1.00 0.00 O ATOM 0 H GLU A 27 3.845 -8.755 1.625 1.00 0.00 H new ATOM 0 HA GLU A 27 5.712 -10.937 1.471 1.00 0.00 H new ATOM 0 HB2 GLU A 27 3.372 -10.107 -0.303 1.00 0.00 H new ATOM 0 HB3 GLU A 27 4.240 -11.624 -0.431 1.00 0.00 H new ATOM 0 HG2 GLU A 27 3.652 -12.086 2.002 1.00 0.00 H new ATOM 0 HG3 GLU A 27 2.662 -10.641 1.989 1.00 0.00 H new ATOM 372 N ARG A 28 6.444 -8.388 -0.226 1.00 0.00 N ATOM 373 CA ARG A 28 7.149 -7.760 -1.328 1.00 0.00 C ATOM 374 C ARG A 28 8.435 -8.489 -1.719 1.00 0.00 C ATOM 375 O ARG A 28 8.651 -8.763 -2.896 1.00 0.00 O ATOM 376 CB ARG A 28 7.337 -6.270 -1.033 1.00 0.00 C ATOM 377 CG ARG A 28 8.146 -5.940 0.221 1.00 0.00 C ATOM 378 CD ARG A 28 8.343 -4.425 0.333 1.00 0.00 C ATOM 379 NE ARG A 28 9.366 -4.109 1.346 1.00 0.00 N ATOM 380 CZ ARG A 28 9.874 -2.892 1.583 1.00 0.00 C ATOM 381 NH1 ARG A 28 9.511 -1.844 0.847 1.00 0.00 N ATOM 382 NH2 ARG A 28 10.810 -2.701 2.512 1.00 0.00 N ATOM 0 H ARG A 28 6.214 -7.743 0.530 1.00 0.00 H new ATOM 0 HA ARG A 28 6.534 -7.842 -2.224 1.00 0.00 H new ATOM 0 HB2 ARG A 28 7.826 -5.807 -1.891 1.00 0.00 H new ATOM 0 HB3 ARG A 28 6.353 -5.810 -0.940 1.00 0.00 H new ATOM 0 HG2 ARG A 28 7.631 -6.314 1.105 1.00 0.00 H new ATOM 0 HG3 ARG A 28 9.114 -6.439 0.181 1.00 0.00 H new ATOM 0 HD2 ARG A 28 8.643 -4.019 -0.633 1.00 0.00 H new ATOM 0 HD3 ARG A 28 7.400 -3.949 0.600 1.00 0.00 H new ATOM 0 HE ARG A 28 9.716 -4.881 1.914 1.00 0.00 H new ATOM 0 HH11 ARG A 28 8.837 -1.961 0.090 1.00 0.00 H new ATOM 0 HH12 ARG A 28 9.907 -0.924 1.040 1.00 0.00 H new ATOM 0 HH21 ARG A 28 11.154 -3.490 3.059 1.00 0.00 H new ATOM 0 HH22 ARG A 28 11.183 -1.766 2.676 1.00 0.00 H new ATOM 396 N VAL A 29 9.266 -8.842 -0.741 1.00 0.00 N ATOM 397 CA VAL A 29 10.493 -9.610 -0.941 1.00 0.00 C ATOM 398 C VAL A 29 10.198 -10.968 -1.582 1.00 0.00 C ATOM 399 O VAL A 29 10.913 -11.396 -2.484 1.00 0.00 O ATOM 400 CB VAL A 29 11.228 -9.706 0.410 1.00 0.00 C ATOM 401 CG1 VAL A 29 11.785 -11.092 0.749 1.00 0.00 C ATOM 402 CG2 VAL A 29 12.366 -8.682 0.476 1.00 0.00 C ATOM 0 H VAL A 29 9.101 -8.596 0.235 1.00 0.00 H new ATOM 0 HA VAL A 29 11.153 -9.106 -1.647 1.00 0.00 H new ATOM 0 HB VAL A 29 10.462 -9.494 1.156 1.00 0.00 H new ATOM 0 HG11 VAL A 29 12.284 -11.057 1.718 1.00 0.00 H new ATOM 0 HG12 VAL A 29 10.968 -11.813 0.787 1.00 0.00 H new ATOM 0 HG13 VAL A 29 12.500 -11.394 -0.016 1.00 0.00 H new ATOM 0 HG21 VAL A 29 12.874 -8.764 1.437 1.00 0.00 H new ATOM 0 HG22 VAL A 29 13.076 -8.875 -0.328 1.00 0.00 H new ATOM 0 HG23 VAL A 29 11.958 -7.677 0.366 1.00 0.00 H new ATOM 412 N ALA A 30 9.154 -11.645 -1.108 1.00 0.00 N ATOM 413 CA ALA A 30 8.785 -12.970 -1.593 1.00 0.00 C ATOM 414 C ALA A 30 8.269 -12.884 -3.030 1.00 0.00 C ATOM 415 O ALA A 30 8.666 -13.661 -3.895 1.00 0.00 O ATOM 416 CB ALA A 30 7.743 -13.595 -0.656 1.00 0.00 C ATOM 0 H ALA A 30 8.540 -11.288 -0.376 1.00 0.00 H new ATOM 0 HA ALA A 30 9.665 -13.613 -1.597 1.00 0.00 H new ATOM 0 HB1 ALA A 30 7.471 -14.585 -1.023 1.00 0.00 H new ATOM 0 HB2 ALA A 30 8.161 -13.682 0.347 1.00 0.00 H new ATOM 0 HB3 ALA A 30 6.856 -12.963 -0.625 1.00 0.00 H new ATOM 422 N ALA A 31 7.362 -11.938 -3.271 1.00 0.00 N ATOM 423 CA ALA A 31 6.709 -11.730 -4.552 1.00 0.00 C ATOM 424 C ALA A 31 7.690 -11.189 -5.596 1.00 0.00 C ATOM 425 O ALA A 31 7.615 -11.566 -6.762 1.00 0.00 O ATOM 426 CB ALA A 31 5.534 -10.773 -4.342 1.00 0.00 C ATOM 0 H ALA A 31 7.056 -11.278 -2.556 1.00 0.00 H new ATOM 0 HA ALA A 31 6.342 -12.682 -4.936 1.00 0.00 H new ATOM 0 HB1 ALA A 31 5.029 -10.603 -5.293 1.00 0.00 H new ATOM 0 HB2 ALA A 31 4.832 -11.209 -3.631 1.00 0.00 H new ATOM 0 HB3 ALA A 31 5.903 -9.824 -3.952 1.00 0.00 H new ATOM 432 N ALA A 32 8.578 -10.282 -5.175 1.00 0.00 N ATOM 433 CA ALA A 32 9.593 -9.622 -5.990 1.00 0.00 C ATOM 434 C ALA A 32 9.054 -9.189 -7.356 1.00 0.00 C ATOM 435 O ALA A 32 9.592 -9.561 -8.398 1.00 0.00 O ATOM 436 CB ALA A 32 10.838 -10.508 -6.099 1.00 0.00 C ATOM 0 H ALA A 32 8.606 -9.975 -4.203 1.00 0.00 H new ATOM 0 HA ALA A 32 9.883 -8.698 -5.490 1.00 0.00 H new ATOM 0 HB1 ALA A 32 11.589 -10.006 -6.709 1.00 0.00 H new ATOM 0 HB2 ALA A 32 11.242 -10.691 -5.104 1.00 0.00 H new ATOM 0 HB3 ALA A 32 10.569 -11.458 -6.562 1.00 0.00 H new ATOM 442 N ARG A 33 7.991 -8.379 -7.351 1.00 0.00 N ATOM 443 CA ARG A 33 7.405 -7.873 -8.586 1.00 0.00 C ATOM 444 C ARG A 33 8.447 -7.065 -9.369 1.00 0.00 C ATOM 445 O ARG A 33 9.262 -6.387 -8.746 1.00 0.00 O ATOM 446 CB ARG A 33 6.160 -7.046 -8.287 1.00 0.00 C ATOM 447 CG ARG A 33 5.059 -8.066 -8.008 1.00 0.00 C ATOM 448 CD ARG A 33 3.806 -7.405 -7.483 1.00 0.00 C ATOM 449 NE ARG A 33 3.304 -6.349 -8.374 1.00 0.00 N ATOM 450 CZ ARG A 33 2.448 -6.475 -9.400 1.00 0.00 C ATOM 451 NH1 ARG A 33 1.920 -7.664 -9.698 1.00 0.00 N ATOM 452 NH2 ARG A 33 2.142 -5.395 -10.124 1.00 0.00 N ATOM 0 H ARG A 33 7.522 -8.062 -6.503 1.00 0.00 H new ATOM 0 HA ARG A 33 7.097 -8.714 -9.207 1.00 0.00 H new ATOM 0 HB2 ARG A 33 6.318 -6.393 -7.429 1.00 0.00 H new ATOM 0 HB3 ARG A 33 5.900 -6.407 -9.131 1.00 0.00 H new ATOM 0 HG2 ARG A 33 4.827 -8.611 -8.923 1.00 0.00 H new ATOM 0 HG3 ARG A 33 5.416 -8.798 -7.283 1.00 0.00 H new ATOM 0 HD2 ARG A 33 3.031 -8.160 -7.349 1.00 0.00 H new ATOM 0 HD3 ARG A 33 4.010 -6.979 -6.501 1.00 0.00 H new ATOM 0 HE ARG A 33 3.648 -5.406 -8.190 1.00 0.00 H new ATOM 0 HH11 ARG A 33 2.166 -8.485 -9.145 1.00 0.00 H new ATOM 0 HH12 ARG A 33 1.270 -7.752 -10.479 1.00 0.00 H new ATOM 0 HH21 ARG A 33 2.557 -4.492 -9.894 1.00 0.00 H new ATOM 0 HH22 ARG A 33 1.493 -5.473 -10.907 1.00 0.00 H new ATOM 466 N PRO A 34 8.448 -7.113 -10.709 1.00 0.00 N ATOM 467 CA PRO A 34 9.390 -6.349 -11.508 1.00 0.00 C ATOM 468 C PRO A 34 9.117 -4.847 -11.366 1.00 0.00 C ATOM 469 O PRO A 34 7.990 -4.437 -11.092 1.00 0.00 O ATOM 470 CB PRO A 34 9.191 -6.841 -12.945 1.00 0.00 C ATOM 471 CG PRO A 34 7.734 -7.303 -12.960 1.00 0.00 C ATOM 472 CD PRO A 34 7.535 -7.865 -11.552 1.00 0.00 C ATOM 0 HA PRO A 34 10.422 -6.492 -11.189 1.00 0.00 H new ATOM 0 HB2 PRO A 34 9.369 -6.047 -13.670 1.00 0.00 H new ATOM 0 HB3 PRO A 34 9.874 -7.655 -13.190 1.00 0.00 H new ATOM 0 HG2 PRO A 34 7.052 -6.478 -13.165 1.00 0.00 H new ATOM 0 HG3 PRO A 34 7.559 -8.060 -13.725 1.00 0.00 H new ATOM 0 HD2 PRO A 34 6.503 -7.743 -11.222 1.00 0.00 H new ATOM 0 HD3 PRO A 34 7.757 -8.932 -11.519 1.00 0.00 H new ATOM 480 N GLY A 35 10.159 -4.031 -11.558 1.00 0.00 N ATOM 481 CA GLY A 35 10.089 -2.580 -11.471 1.00 0.00 C ATOM 482 C GLY A 35 11.336 -2.044 -10.776 1.00 0.00 C ATOM 483 O GLY A 35 12.119 -1.317 -11.378 1.00 0.00 O ATOM 0 H GLY A 35 11.093 -4.375 -11.783 1.00 0.00 H new ATOM 0 HA2 GLY A 35 10.005 -2.150 -12.469 1.00 0.00 H new ATOM 0 HA3 GLY A 35 9.197 -2.282 -10.919 1.00 0.00 H new ATOM 487 N LEU A 36 11.513 -2.419 -9.508 1.00 0.00 N ATOM 488 CA LEU A 36 12.598 -1.995 -8.627 1.00 0.00 C ATOM 489 C LEU A 36 12.748 -3.126 -7.596 1.00 0.00 C ATOM 490 O LEU A 36 11.868 -3.986 -7.532 1.00 0.00 O ATOM 491 CB LEU A 36 12.233 -0.636 -7.992 1.00 0.00 C ATOM 492 CG LEU A 36 13.250 0.506 -8.168 1.00 0.00 C ATOM 493 CD1 LEU A 36 13.535 0.846 -9.634 1.00 0.00 C ATOM 494 CD2 LEU A 36 12.713 1.755 -7.458 1.00 0.00 C ATOM 0 H LEU A 36 10.869 -3.060 -9.046 1.00 0.00 H new ATOM 0 HA LEU A 36 13.546 -1.839 -9.142 1.00 0.00 H new ATOM 0 HB2 LEU A 36 11.280 -0.310 -8.410 1.00 0.00 H new ATOM 0 HB3 LEU A 36 12.077 -0.791 -6.924 1.00 0.00 H new ATOM 0 HG LEU A 36 14.192 0.170 -7.734 1.00 0.00 H new ATOM 0 HD11 LEU A 36 14.260 1.659 -9.685 1.00 0.00 H new ATOM 0 HD12 LEU A 36 13.938 -0.032 -10.139 1.00 0.00 H new ATOM 0 HD13 LEU A 36 12.610 1.153 -10.123 1.00 0.00 H new ATOM 0 HD21 LEU A 36 13.424 2.573 -7.574 1.00 0.00 H new ATOM 0 HD22 LEU A 36 11.757 2.040 -7.896 1.00 0.00 H new ATOM 0 HD23 LEU A 36 12.577 1.541 -6.398 1.00 0.00 H new ATOM 506 N PRO A 37 13.832 -3.180 -6.811 1.00 0.00 N ATOM 507 CA PRO A 37 14.081 -4.272 -5.886 1.00 0.00 C ATOM 508 C PRO A 37 13.081 -4.171 -4.729 1.00 0.00 C ATOM 509 O PRO A 37 12.630 -3.069 -4.407 1.00 0.00 O ATOM 510 CB PRO A 37 15.541 -4.110 -5.459 1.00 0.00 C ATOM 511 CG PRO A 37 15.822 -2.614 -5.617 1.00 0.00 C ATOM 512 CD PRO A 37 14.787 -2.111 -6.626 1.00 0.00 C ATOM 0 HA PRO A 37 13.941 -5.265 -6.313 1.00 0.00 H new ATOM 0 HB2 PRO A 37 15.692 -4.436 -4.430 1.00 0.00 H new ATOM 0 HB3 PRO A 37 16.206 -4.707 -6.083 1.00 0.00 H new ATOM 0 HG2 PRO A 37 15.727 -2.094 -4.664 1.00 0.00 H new ATOM 0 HG3 PRO A 37 16.837 -2.440 -5.975 1.00 0.00 H new ATOM 0 HD2 PRO A 37 14.294 -1.211 -6.258 1.00 0.00 H new ATOM 0 HD3 PRO A 37 15.263 -1.850 -7.571 1.00 0.00 H new ATOM 520 N PRO A 38 12.686 -5.304 -4.122 1.00 0.00 N ATOM 521 CA PRO A 38 11.486 -5.380 -3.310 1.00 0.00 C ATOM 522 C PRO A 38 11.505 -4.349 -2.194 1.00 0.00 C ATOM 523 O PRO A 38 10.510 -3.673 -1.966 1.00 0.00 O ATOM 524 CB PRO A 38 11.386 -6.814 -2.790 1.00 0.00 C ATOM 525 CG PRO A 38 12.785 -7.394 -2.994 1.00 0.00 C ATOM 526 CD PRO A 38 13.361 -6.590 -4.161 1.00 0.00 C ATOM 0 HA PRO A 38 10.600 -5.143 -3.899 1.00 0.00 H new ATOM 0 HB2 PRO A 38 11.097 -6.836 -1.739 1.00 0.00 H new ATOM 0 HB3 PRO A 38 10.636 -7.384 -3.339 1.00 0.00 H new ATOM 0 HG2 PRO A 38 13.395 -7.286 -2.097 1.00 0.00 H new ATOM 0 HG3 PRO A 38 12.744 -8.458 -3.226 1.00 0.00 H new ATOM 0 HD2 PRO A 38 14.440 -6.470 -4.059 1.00 0.00 H new ATOM 0 HD3 PRO A 38 13.185 -7.096 -5.110 1.00 0.00 H new ATOM 534 N GLU A 39 12.640 -4.175 -1.520 1.00 0.00 N ATOM 535 CA GLU A 39 12.678 -3.285 -0.379 1.00 0.00 C ATOM 536 C GLU A 39 12.422 -1.809 -0.724 1.00 0.00 C ATOM 537 O GLU A 39 11.945 -1.060 0.137 1.00 0.00 O ATOM 538 CB GLU A 39 13.888 -3.581 0.504 1.00 0.00 C ATOM 539 CG GLU A 39 13.769 -5.004 1.090 1.00 0.00 C ATOM 540 CD GLU A 39 12.571 -5.122 2.037 1.00 0.00 C ATOM 541 OE1 GLU A 39 12.626 -4.494 3.117 1.00 0.00 O ATOM 542 OE2 GLU A 39 11.516 -5.649 1.622 1.00 0.00 O ATOM 0 H GLU A 39 13.525 -4.631 -1.743 1.00 0.00 H new ATOM 0 HA GLU A 39 11.813 -3.503 0.247 1.00 0.00 H new ATOM 0 HB2 GLU A 39 14.805 -3.493 -0.078 1.00 0.00 H new ATOM 0 HB3 GLU A 39 13.950 -2.850 1.310 1.00 0.00 H new ATOM 0 HG2 GLU A 39 13.666 -5.725 0.279 1.00 0.00 H new ATOM 0 HG3 GLU A 39 14.684 -5.256 1.626 1.00 0.00 H new ATOM 549 N GLU A 40 12.615 -1.401 -1.984 1.00 0.00 N ATOM 550 CA GLU A 40 12.232 -0.068 -2.434 1.00 0.00 C ATOM 551 C GLU A 40 10.760 0.007 -2.858 1.00 0.00 C ATOM 552 O GLU A 40 10.266 1.098 -3.131 1.00 0.00 O ATOM 553 CB GLU A 40 13.144 0.387 -3.576 1.00 0.00 C ATOM 554 CG GLU A 40 14.606 0.475 -3.129 1.00 0.00 C ATOM 555 CD GLU A 40 15.441 1.199 -4.178 1.00 0.00 C ATOM 556 OE1 GLU A 40 15.637 0.599 -5.255 1.00 0.00 O ATOM 557 OE2 GLU A 40 15.831 2.349 -3.892 1.00 0.00 O ATOM 0 H GLU A 40 13.036 -1.982 -2.709 1.00 0.00 H new ATOM 0 HA GLU A 40 12.352 0.607 -1.586 1.00 0.00 H new ATOM 0 HB2 GLU A 40 13.059 -0.310 -4.410 1.00 0.00 H new ATOM 0 HB3 GLU A 40 12.815 1.360 -3.939 1.00 0.00 H new ATOM 0 HG2 GLU A 40 14.670 1.002 -2.177 1.00 0.00 H new ATOM 0 HG3 GLU A 40 15.004 -0.527 -2.967 1.00 0.00 H new ATOM 564 N GLN A 41 10.043 -1.114 -2.928 1.00 0.00 N ATOM 565 CA GLN A 41 8.647 -1.137 -3.342 1.00 0.00 C ATOM 566 C GLN A 41 7.758 -0.778 -2.156 1.00 0.00 C ATOM 567 O GLN A 41 7.811 -1.444 -1.124 1.00 0.00 O ATOM 568 CB GLN A 41 8.262 -2.530 -3.849 1.00 0.00 C ATOM 569 CG GLN A 41 9.146 -3.003 -5.003 1.00 0.00 C ATOM 570 CD GLN A 41 8.648 -4.307 -5.618 1.00 0.00 C ATOM 571 OE1 GLN A 41 7.570 -4.802 -5.295 1.00 0.00 O ATOM 572 NE2 GLN A 41 9.441 -4.872 -6.516 1.00 0.00 N ATOM 0 H GLN A 41 10.419 -2.034 -2.697 1.00 0.00 H new ATOM 0 HA GLN A 41 8.510 -0.413 -4.146 1.00 0.00 H new ATOM 0 HB2 GLN A 41 8.332 -3.243 -3.028 1.00 0.00 H new ATOM 0 HB3 GLN A 41 7.222 -2.519 -4.174 1.00 0.00 H new ATOM 0 HG2 GLN A 41 9.180 -2.231 -5.772 1.00 0.00 H new ATOM 0 HG3 GLN A 41 10.166 -3.140 -4.644 1.00 0.00 H new ATOM 0 HE21 GLN A 41 10.329 -4.433 -6.760 1.00 0.00 H new ATOM 0 HE22 GLN A 41 9.164 -5.746 -6.963 1.00 0.00 H new ATOM 581 N HIS A 42 6.924 0.249 -2.286 1.00 0.00 N ATOM 582 CA HIS A 42 5.951 0.629 -1.269 1.00 0.00 C ATOM 583 C HIS A 42 4.900 1.513 -1.941 1.00 0.00 C ATOM 584 O HIS A 42 5.148 1.984 -3.053 1.00 0.00 O ATOM 585 CB HIS A 42 6.647 1.300 -0.066 1.00 0.00 C ATOM 586 CG HIS A 42 7.953 2.000 -0.337 1.00 0.00 C ATOM 587 ND1 HIS A 42 8.230 2.751 -1.454 1.00 0.00 N ATOM 588 CD2 HIS A 42 9.056 2.012 0.472 1.00 0.00 C ATOM 589 CE1 HIS A 42 9.489 3.210 -1.344 1.00 0.00 C ATOM 590 NE2 HIS A 42 10.012 2.770 -0.182 1.00 0.00 N ATOM 0 H HIS A 42 6.905 0.848 -3.111 1.00 0.00 H new ATOM 0 HA HIS A 42 5.450 -0.245 -0.853 1.00 0.00 H new ATOM 0 HB2 HIS A 42 5.956 2.025 0.364 1.00 0.00 H new ATOM 0 HB3 HIS A 42 6.822 0.538 0.693 1.00 0.00 H new ATOM 0 HD1 HIS A 42 7.593 2.929 -2.230 1.00 0.00 H new ATOM 0 HD2 HIS A 42 9.160 1.526 1.431 1.00 0.00 H new ATOM 0 HE1 HIS A 42 9.998 3.829 -2.068 1.00 0.00 H new ATOM 599 N CYS A 43 3.749 1.741 -1.301 1.00 0.00 N ATOM 600 CA CYS A 43 2.668 2.531 -1.893 1.00 0.00 C ATOM 601 C CYS A 43 3.206 3.892 -2.372 1.00 0.00 C ATOM 602 O CYS A 43 2.835 4.394 -3.429 1.00 0.00 O ATOM 603 CB CYS A 43 1.512 2.679 -0.932 1.00 0.00 C ATOM 604 SG CYS A 43 0.671 1.098 -0.562 1.00 0.00 S ATOM 0 H CYS A 43 3.542 1.387 -0.367 1.00 0.00 H new ATOM 0 HA CYS A 43 2.283 2.003 -2.765 1.00 0.00 H new ATOM 0 HB2 CYS A 43 1.876 3.115 -0.002 1.00 0.00 H new ATOM 0 HB3 CYS A 43 0.788 3.378 -1.350 1.00 0.00 H new ATOM 609 N ALA A 44 4.148 4.467 -1.619 1.00 0.00 N ATOM 610 CA ALA A 44 4.856 5.700 -1.939 1.00 0.00 C ATOM 611 C ALA A 44 5.266 5.796 -3.413 1.00 0.00 C ATOM 612 O ALA A 44 5.152 6.866 -4.007 1.00 0.00 O ATOM 613 CB ALA A 44 6.095 5.836 -1.048 1.00 0.00 C ATOM 0 H ALA A 44 4.448 4.064 -0.731 1.00 0.00 H new ATOM 0 HA ALA A 44 4.161 6.518 -1.750 1.00 0.00 H new ATOM 0 HB1 ALA A 44 6.619 6.760 -1.293 1.00 0.00 H new ATOM 0 HB2 ALA A 44 5.790 5.858 -0.002 1.00 0.00 H new ATOM 0 HB3 ALA A 44 6.758 4.987 -1.215 1.00 0.00 H new ATOM 619 N ASN A 45 5.770 4.697 -3.990 1.00 0.00 N ATOM 620 CA ASN A 45 6.193 4.642 -5.387 1.00 0.00 C ATOM 621 C ASN A 45 5.355 3.629 -6.165 1.00 0.00 C ATOM 622 O ASN A 45 5.866 2.998 -7.089 1.00 0.00 O ATOM 623 CB ASN A 45 7.706 4.381 -5.513 1.00 0.00 C ATOM 624 CG ASN A 45 8.189 3.065 -4.906 1.00 0.00 C ATOM 625 OD1 ASN A 45 7.529 2.459 -4.066 1.00 0.00 O ATOM 626 ND2 ASN A 45 9.397 2.638 -5.247 1.00 0.00 N ATOM 0 H ASN A 45 5.895 3.816 -3.492 1.00 0.00 H new ATOM 0 HA ASN A 45 6.016 5.619 -5.836 1.00 0.00 H new ATOM 0 HB2 ASN A 45 7.975 4.396 -6.569 1.00 0.00 H new ATOM 0 HB3 ASN A 45 8.242 5.202 -5.036 1.00 0.00 H new ATOM 0 HD21 ASN A 45 9.784 1.801 -4.811 1.00 0.00 H new ATOM 0 HD22 ASN A 45 9.939 3.146 -5.945 1.00 0.00 H new ATOM 633 N CYS A 46 4.067 3.521 -5.825 1.00 0.00 N ATOM 634 CA CYS A 46 3.107 2.661 -6.496 1.00 0.00 C ATOM 635 C CYS A 46 2.157 3.479 -7.380 1.00 0.00 C ATOM 636 O CYS A 46 1.715 4.574 -7.023 1.00 0.00 O ATOM 637 CB CYS A 46 2.320 1.921 -5.462 1.00 0.00 C ATOM 638 SG CYS A 46 1.197 0.766 -6.258 1.00 0.00 S ATOM 0 H CYS A 46 3.659 4.047 -5.052 1.00 0.00 H new ATOM 0 HA CYS A 46 3.645 1.962 -7.136 1.00 0.00 H new ATOM 0 HB2 CYS A 46 2.994 1.384 -4.794 1.00 0.00 H new ATOM 0 HB3 CYS A 46 1.757 2.625 -4.849 1.00 0.00 H new ATOM 643 N GLN A 47 1.850 2.947 -8.558 1.00 0.00 N ATOM 644 CA GLN A 47 0.917 3.515 -9.500 1.00 0.00 C ATOM 645 C GLN A 47 -0.458 3.645 -8.842 1.00 0.00 C ATOM 646 O GLN A 47 -0.940 2.727 -8.184 1.00 0.00 O ATOM 647 CB GLN A 47 0.889 2.631 -10.751 1.00 0.00 C ATOM 648 CG GLN A 47 0.295 3.382 -11.940 1.00 0.00 C ATOM 649 CD GLN A 47 0.289 2.527 -13.202 1.00 0.00 C ATOM 650 OE1 GLN A 47 -0.013 1.339 -13.166 1.00 0.00 O ATOM 651 NE2 GLN A 47 0.643 3.120 -14.337 1.00 0.00 N ATOM 0 H GLN A 47 2.265 2.075 -8.887 1.00 0.00 H new ATOM 0 HA GLN A 47 1.223 4.517 -9.802 1.00 0.00 H new ATOM 0 HB2 GLN A 47 1.900 2.304 -10.992 1.00 0.00 H new ATOM 0 HB3 GLN A 47 0.302 1.734 -10.553 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -0.724 3.689 -11.704 1.00 0.00 H new ATOM 0 HG3 GLN A 47 0.869 4.291 -12.119 1.00 0.00 H new ATOM 0 HE21 GLN A 47 0.890 4.110 -14.340 1.00 0.00 H new ATOM 0 HE22 GLN A 47 0.668 2.586 -15.205 1.00 0.00 H new ATOM 660 N PHE A 48 -1.076 4.812 -9.009 1.00 0.00 N ATOM 661 CA PHE A 48 -2.381 5.149 -8.468 1.00 0.00 C ATOM 662 C PHE A 48 -2.384 5.325 -6.943 1.00 0.00 C ATOM 663 O PHE A 48 -3.467 5.397 -6.359 1.00 0.00 O ATOM 664 CB PHE A 48 -3.470 4.163 -8.919 1.00 0.00 C ATOM 665 CG PHE A 48 -3.340 3.582 -10.313 1.00 0.00 C ATOM 666 CD1 PHE A 48 -3.497 4.400 -11.448 1.00 0.00 C ATOM 667 CD2 PHE A 48 -3.084 2.209 -10.470 1.00 0.00 C ATOM 668 CE1 PHE A 48 -3.375 3.846 -12.736 1.00 0.00 C ATOM 669 CE2 PHE A 48 -2.880 1.672 -11.753 1.00 0.00 C ATOM 670 CZ PHE A 48 -3.055 2.485 -12.887 1.00 0.00 C ATOM 0 H PHE A 48 -0.662 5.574 -9.546 1.00 0.00 H new ATOM 0 HA PHE A 48 -2.623 6.125 -8.889 1.00 0.00 H new ATOM 0 HB2 PHE A 48 -3.493 3.337 -8.209 1.00 0.00 H new ATOM 0 HB3 PHE A 48 -4.433 4.669 -8.852 1.00 0.00 H new ATOM 0 HD1 PHE A 48 -3.711 5.452 -11.330 1.00 0.00 H new ATOM 0 HD2 PHE A 48 -3.044 1.565 -9.604 1.00 0.00 H new ATOM 0 HE1 PHE A 48 -3.527 4.465 -13.608 1.00 0.00 H new ATOM 0 HE2 PHE A 48 -2.590 0.638 -11.867 1.00 0.00 H new ATOM 0 HZ PHE A 48 -2.943 2.064 -13.875 1.00 0.00 H new ATOM 680 N MET A 49 -1.215 5.459 -6.298 1.00 0.00 N ATOM 681 CA MET A 49 -1.166 6.062 -4.971 1.00 0.00 C ATOM 682 C MET A 49 -1.512 7.545 -5.127 1.00 0.00 C ATOM 683 O MET A 49 -1.012 8.194 -6.053 1.00 0.00 O ATOM 684 CB MET A 49 0.207 5.844 -4.321 1.00 0.00 C ATOM 685 CG MET A 49 0.298 6.431 -2.901 1.00 0.00 C ATOM 686 SD MET A 49 0.510 8.230 -2.751 1.00 0.00 S ATOM 687 CE MET A 49 2.176 8.470 -3.400 1.00 0.00 C ATOM 0 H MET A 49 -0.312 5.163 -6.670 1.00 0.00 H new ATOM 0 HA MET A 49 -1.888 5.592 -4.303 1.00 0.00 H new ATOM 0 HB2 MET A 49 0.419 4.776 -4.281 1.00 0.00 H new ATOM 0 HB3 MET A 49 0.976 6.298 -4.946 1.00 0.00 H new ATOM 0 HG2 MET A 49 -0.608 6.153 -2.363 1.00 0.00 H new ATOM 0 HG3 MET A 49 1.132 5.950 -2.391 1.00 0.00 H new ATOM 0 HE1 MET A 49 2.673 9.263 -2.842 1.00 0.00 H new ATOM 0 HE2 MET A 49 2.743 7.544 -3.299 1.00 0.00 H new ATOM 0 HE3 MET A 49 2.120 8.748 -4.453 1.00 0.00 H new ATOM 697 N GLN A 50 -2.376 8.054 -4.245 1.00 0.00 N ATOM 698 CA GLN A 50 -2.954 9.387 -4.299 1.00 0.00 C ATOM 699 C GLN A 50 -2.731 10.138 -2.987 1.00 0.00 C ATOM 700 O GLN A 50 -3.076 9.647 -1.913 1.00 0.00 O ATOM 701 CB GLN A 50 -4.461 9.252 -4.500 1.00 0.00 C ATOM 702 CG GLN A 50 -4.828 8.781 -5.904 1.00 0.00 C ATOM 703 CD GLN A 50 -6.321 8.513 -5.962 1.00 0.00 C ATOM 704 OE1 GLN A 50 -6.769 7.443 -5.574 1.00 0.00 O ATOM 705 NE2 GLN A 50 -7.123 9.469 -6.403 1.00 0.00 N ATOM 0 H GLN A 50 -2.702 7.519 -3.440 1.00 0.00 H new ATOM 0 HA GLN A 50 -2.481 9.935 -5.114 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -4.859 8.548 -3.769 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -4.937 10.214 -4.308 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -4.553 9.538 -6.639 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -4.273 7.877 -6.155 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -6.732 10.355 -6.723 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -8.132 9.320 -6.423 1.00 0.00 H new ATOM 714 N ALA A 51 -2.235 11.370 -3.083 1.00 0.00 N ATOM 715 CA ALA A 51 -2.347 12.367 -2.018 1.00 0.00 C ATOM 716 C ALA A 51 -3.660 13.147 -2.160 1.00 0.00 C ATOM 717 O ALA A 51 -4.247 13.589 -1.175 1.00 0.00 O ATOM 718 CB ALA A 51 -1.135 13.299 -2.066 1.00 0.00 C ATOM 0 H ALA A 51 -1.740 11.708 -3.908 1.00 0.00 H new ATOM 0 HA ALA A 51 -2.362 11.870 -1.048 1.00 0.00 H new ATOM 0 HB1 ALA A 51 -1.216 14.043 -1.273 1.00 0.00 H new ATOM 0 HB2 ALA A 51 -0.223 12.718 -1.926 1.00 0.00 H new ATOM 0 HB3 ALA A 51 -1.100 13.801 -3.033 1.00 0.00 H new ATOM 724 N ASP A 52 -4.139 13.263 -3.399 1.00 0.00 N ATOM 725 CA ASP A 52 -5.363 13.907 -3.850 1.00 0.00 C ATOM 726 C ASP A 52 -6.635 13.208 -3.357 1.00 0.00 C ATOM 727 O ASP A 52 -7.732 13.707 -3.598 1.00 0.00 O ATOM 728 CB ASP A 52 -5.339 13.912 -5.390 1.00 0.00 C ATOM 729 CG ASP A 52 -5.055 12.522 -5.952 1.00 0.00 C ATOM 730 OD1 ASP A 52 -3.899 12.080 -5.746 1.00 0.00 O ATOM 731 OD2 ASP A 52 -5.987 11.903 -6.512 1.00 0.00 O ATOM 0 H ASP A 52 -3.625 12.867 -4.186 1.00 0.00 H new ATOM 0 HA ASP A 52 -5.394 14.915 -3.436 1.00 0.00 H new ATOM 0 HB2 ASP A 52 -6.297 14.269 -5.768 1.00 0.00 H new ATOM 0 HB3 ASP A 52 -4.578 14.609 -5.740 1.00 0.00 H new ATOM 736 N ALA A 53 -6.522 12.079 -2.652 1.00 0.00 N ATOM 737 CA ALA A 53 -7.675 11.264 -2.290 1.00 0.00 C ATOM 738 C ALA A 53 -8.595 11.892 -1.245 1.00 0.00 C ATOM 739 O ALA A 53 -9.682 11.375 -0.993 1.00 0.00 O ATOM 740 CB ALA A 53 -7.184 9.892 -1.828 1.00 0.00 C ATOM 0 H ALA A 53 -5.631 11.709 -2.320 1.00 0.00 H new ATOM 0 HA ALA A 53 -8.292 11.176 -3.184 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -8.038 9.273 -1.554 1.00 0.00 H new ATOM 0 HB2 ALA A 53 -6.632 9.412 -2.636 1.00 0.00 H new ATOM 0 HB3 ALA A 53 -6.531 10.011 -0.964 1.00 0.00 H new ATOM 746 N ALA A 54 -8.137 12.980 -0.629 1.00 0.00 N ATOM 747 CA ALA A 54 -8.694 13.571 0.582 1.00 0.00 C ATOM 748 C ALA A 54 -8.568 12.600 1.756 1.00 0.00 C ATOM 749 O ALA A 54 -8.297 11.414 1.587 1.00 0.00 O ATOM 750 CB ALA A 54 -10.135 14.051 0.370 1.00 0.00 C ATOM 0 H ALA A 54 -7.330 13.496 -0.978 1.00 0.00 H new ATOM 0 HA ALA A 54 -8.113 14.460 0.827 1.00 0.00 H new ATOM 0 HB1 ALA A 54 -10.514 14.485 1.295 1.00 0.00 H new ATOM 0 HB2 ALA A 54 -10.156 14.803 -0.419 1.00 0.00 H new ATOM 0 HB3 ALA A 54 -10.761 13.206 0.082 1.00 0.00 H new ATOM 756 N GLY A 55 -8.645 13.117 2.982 1.00 0.00 N ATOM 757 CA GLY A 55 -8.527 12.318 4.194 1.00 0.00 C ATOM 758 C GLY A 55 -7.077 11.943 4.515 1.00 0.00 C ATOM 759 O GLY A 55 -6.719 11.853 5.684 1.00 0.00 O ATOM 0 H GLY A 55 -8.792 14.111 3.160 1.00 0.00 H new ATOM 0 HA2 GLY A 55 -8.949 12.872 5.032 1.00 0.00 H new ATOM 0 HA3 GLY A 55 -9.117 11.408 4.084 1.00 0.00 H new ATOM 763 N ALA A 56 -6.265 11.718 3.477 1.00 0.00 N ATOM 764 CA ALA A 56 -4.829 11.473 3.511 1.00 0.00 C ATOM 765 C ALA A 56 -4.141 12.306 4.600 1.00 0.00 C ATOM 766 O ALA A 56 -4.354 13.517 4.660 1.00 0.00 O ATOM 767 CB ALA A 56 -4.265 11.799 2.123 1.00 0.00 C ATOM 0 H ALA A 56 -6.626 11.702 2.523 1.00 0.00 H new ATOM 0 HA ALA A 56 -4.638 10.429 3.758 1.00 0.00 H new ATOM 0 HB1 ALA A 56 -3.189 11.625 2.117 1.00 0.00 H new ATOM 0 HB2 ALA A 56 -4.740 11.160 1.378 1.00 0.00 H new ATOM 0 HB3 ALA A 56 -4.465 12.844 1.885 1.00 0.00 H new ATOM 773 N THR A 57 -3.336 11.665 5.456 1.00 0.00 N ATOM 774 CA THR A 57 -2.699 12.313 6.599 1.00 0.00 C ATOM 775 C THR A 57 -1.179 12.359 6.447 1.00 0.00 C ATOM 776 O THR A 57 -0.663 12.684 5.373 1.00 0.00 O ATOM 777 CB THR A 57 -3.210 11.761 7.951 1.00 0.00 C ATOM 778 OG1 THR A 57 -2.652 10.511 8.279 1.00 0.00 O ATOM 779 CG2 THR A 57 -4.726 11.584 7.993 1.00 0.00 C ATOM 0 H THR A 57 -3.109 10.674 5.370 1.00 0.00 H new ATOM 0 HA THR A 57 -3.008 13.358 6.610 1.00 0.00 H new ATOM 0 HB THR A 57 -2.898 12.519 8.669 1.00 0.00 H new ATOM 0 HG1 THR A 57 -2.163 10.583 9.125 1.00 0.00 H new ATOM 0 HG21 THR A 57 -5.020 11.194 8.967 1.00 0.00 H new ATOM 0 HG22 THR A 57 -5.209 12.547 7.827 1.00 0.00 H new ATOM 0 HG23 THR A 57 -5.032 10.885 7.215 1.00 0.00 H new ATOM 787 N ASP A 58 -0.458 12.064 7.525 1.00 0.00 N ATOM 788 CA ASP A 58 0.957 12.116 7.676 1.00 0.00 C ATOM 789 C ASP A 58 1.501 10.931 6.874 1.00 0.00 C ATOM 790 O ASP A 58 1.926 11.095 5.727 1.00 0.00 O ATOM 791 CB ASP A 58 1.311 12.075 9.188 1.00 0.00 C ATOM 792 CG ASP A 58 0.234 11.893 10.270 1.00 0.00 C ATOM 793 OD1 ASP A 58 -0.845 11.317 9.991 1.00 0.00 O ATOM 794 OD2 ASP A 58 0.552 12.161 11.449 1.00 0.00 O ATOM 0 H ASP A 58 -0.912 11.756 8.385 1.00 0.00 H new ATOM 0 HA ASP A 58 1.407 13.034 7.299 1.00 0.00 H new ATOM 0 HB2 ASP A 58 2.031 11.267 9.321 1.00 0.00 H new ATOM 0 HB3 ASP A 58 1.831 13.006 9.415 1.00 0.00 H new ATOM 799 N GLU A 59 1.396 9.715 7.413 1.00 0.00 N ATOM 800 CA GLU A 59 1.943 8.526 6.812 1.00 0.00 C ATOM 801 C GLU A 59 0.948 7.911 5.834 1.00 0.00 C ATOM 802 O GLU A 59 1.234 6.857 5.269 1.00 0.00 O ATOM 803 CB GLU A 59 2.242 7.501 7.910 1.00 0.00 C ATOM 804 CG GLU A 59 2.948 8.038 9.167 1.00 0.00 C ATOM 805 CD GLU A 59 1.961 8.466 10.246 1.00 0.00 C ATOM 806 OE1 GLU A 59 0.832 8.857 9.878 1.00 0.00 O ATOM 807 OE2 GLU A 59 2.298 8.431 11.449 1.00 0.00 O ATOM 0 H GLU A 59 0.917 9.540 8.296 1.00 0.00 H new ATOM 0 HA GLU A 59 2.853 8.795 6.276 1.00 0.00 H new ATOM 0 HB2 GLU A 59 1.302 7.042 8.215 1.00 0.00 H new ATOM 0 HB3 GLU A 59 2.859 6.711 7.482 1.00 0.00 H new ATOM 0 HG2 GLU A 59 3.609 7.269 9.567 1.00 0.00 H new ATOM 0 HG3 GLU A 59 3.575 8.887 8.894 1.00 0.00 H new ATOM 814 N TRP A 60 -0.235 8.517 5.693 1.00 0.00 N ATOM 815 CA TRP A 60 -1.389 7.831 5.145 1.00 0.00 C ATOM 816 C TRP A 60 -1.875 8.524 3.890 1.00 0.00 C ATOM 817 O TRP A 60 -2.110 9.731 3.916 1.00 0.00 O ATOM 818 CB TRP A 60 -2.468 7.785 6.211 1.00 0.00 C ATOM 819 CG TRP A 60 -2.044 7.033 7.422 1.00 0.00 C ATOM 820 CD1 TRP A 60 -1.431 7.578 8.490 1.00 0.00 C ATOM 821 CD2 TRP A 60 -2.128 5.604 7.689 1.00 0.00 C ATOM 822 NE1 TRP A 60 -1.122 6.591 9.393 1.00 0.00 N ATOM 823 CE2 TRP A 60 -1.574 5.362 8.978 1.00 0.00 C ATOM 824 CE3 TRP A 60 -2.639 4.491 6.991 1.00 0.00 C ATOM 825 CZ2 TRP A 60 -1.581 4.099 9.574 1.00 0.00 C ATOM 826 CZ3 TRP A 60 -2.618 3.206 7.566 1.00 0.00 C ATOM 827 CH2 TRP A 60 -2.147 3.021 8.878 1.00 0.00 C ATOM 0 H TRP A 60 -0.410 9.487 5.955 1.00 0.00 H new ATOM 0 HA TRP A 60 -1.122 6.813 4.861 1.00 0.00 H new ATOM 0 HB2 TRP A 60 -2.736 8.803 6.495 1.00 0.00 H new ATOM 0 HB3 TRP A 60 -3.364 7.323 5.796 1.00 0.00 H new ATOM 0 HD1 TRP A 60 -1.216 8.629 8.617 1.00 0.00 H new ATOM 0 HE1 TRP A 60 -0.618 6.751 10.265 1.00 0.00 H new ATOM 0 HE3 TRP A 60 -3.052 4.626 6.002 1.00 0.00 H new ATOM 0 HZ2 TRP A 60 -1.157 3.955 10.557 1.00 0.00 H new ATOM 0 HZ3 TRP A 60 -2.966 2.357 6.996 1.00 0.00 H new ATOM 0 HH2 TRP A 60 -2.221 2.052 9.348 1.00 0.00 H new ATOM 838 N LYS A 61 -1.986 7.769 2.801 1.00 0.00 N ATOM 839 CA LYS A 61 -2.400 8.264 1.495 1.00 0.00 C ATOM 840 C LYS A 61 -3.491 7.352 0.931 1.00 0.00 C ATOM 841 O LYS A 61 -3.752 6.278 1.466 1.00 0.00 O ATOM 842 CB LYS A 61 -1.184 8.367 0.553 1.00 0.00 C ATOM 843 CG LYS A 61 -0.569 9.777 0.512 1.00 0.00 C ATOM 844 CD LYS A 61 0.341 10.120 1.708 1.00 0.00 C ATOM 845 CE LYS A 61 0.012 11.498 2.304 1.00 0.00 C ATOM 846 NZ LYS A 61 0.882 11.865 3.444 1.00 0.00 N ATOM 0 H LYS A 61 -1.785 6.769 2.804 1.00 0.00 H new ATOM 0 HA LYS A 61 -2.815 9.267 1.591 1.00 0.00 H new ATOM 0 HB2 LYS A 61 -0.423 7.655 0.872 1.00 0.00 H new ATOM 0 HB3 LYS A 61 -1.487 8.080 -0.454 1.00 0.00 H new ATOM 0 HG2 LYS A 61 0.008 9.880 -0.407 1.00 0.00 H new ATOM 0 HG3 LYS A 61 -1.376 10.509 0.465 1.00 0.00 H new ATOM 0 HD2 LYS A 61 0.231 9.356 2.478 1.00 0.00 H new ATOM 0 HD3 LYS A 61 1.383 10.103 1.388 1.00 0.00 H new ATOM 0 HE2 LYS A 61 0.106 12.255 1.525 1.00 0.00 H new ATOM 0 HE3 LYS A 61 -1.028 11.506 2.632 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 0.374 12.520 4.072 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 1.140 11.008 3.974 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 1.744 12.325 3.089 1.00 0.00 H new ATOM 860 N GLY A 62 -4.152 7.786 -0.139 1.00 0.00 N ATOM 861 CA GLY A 62 -5.138 6.968 -0.823 1.00 0.00 C ATOM 862 C GLY A 62 -4.446 6.021 -1.798 1.00 0.00 C ATOM 863 O GLY A 62 -3.339 6.306 -2.256 1.00 0.00 O ATOM 0 H GLY A 62 -4.017 8.709 -0.551 1.00 0.00 H new ATOM 0 HA2 GLY A 62 -5.715 6.396 -0.096 1.00 0.00 H new ATOM 0 HA3 GLY A 62 -5.842 7.605 -1.359 1.00 0.00 H new ATOM 867 N CYS A 63 -5.120 4.922 -2.137 1.00 0.00 N ATOM 868 CA CYS A 63 -4.777 4.049 -3.247 1.00 0.00 C ATOM 869 C CYS A 63 -6.046 3.941 -4.091 1.00 0.00 C ATOM 870 O CYS A 63 -7.110 3.636 -3.554 1.00 0.00 O ATOM 871 CB CYS A 63 -4.289 2.724 -2.723 1.00 0.00 C ATOM 872 SG CYS A 63 -4.079 1.571 -4.096 1.00 0.00 S ATOM 0 H CYS A 63 -5.946 4.609 -1.626 1.00 0.00 H new ATOM 0 HA CYS A 63 -3.962 4.433 -3.861 1.00 0.00 H new ATOM 0 HB2 CYS A 63 -3.343 2.855 -2.197 1.00 0.00 H new ATOM 0 HB3 CYS A 63 -5.001 2.322 -2.003 1.00 0.00 H new ATOM 877 N GLN A 64 -5.971 4.276 -5.382 1.00 0.00 N ATOM 878 CA GLN A 64 -7.158 4.501 -6.206 1.00 0.00 C ATOM 879 C GLN A 64 -8.086 3.287 -6.234 1.00 0.00 C ATOM 880 O GLN A 64 -9.307 3.444 -6.241 1.00 0.00 O ATOM 881 CB GLN A 64 -6.723 4.939 -7.611 1.00 0.00 C ATOM 882 CG GLN A 64 -7.797 5.736 -8.373 1.00 0.00 C ATOM 883 CD GLN A 64 -8.557 4.890 -9.391 1.00 0.00 C ATOM 884 OE1 GLN A 64 -8.302 4.978 -10.588 1.00 0.00 O ATOM 885 NE2 GLN A 64 -9.498 4.066 -8.944 1.00 0.00 N ATOM 0 H GLN A 64 -5.090 4.398 -5.882 1.00 0.00 H new ATOM 0 HA GLN A 64 -7.747 5.301 -5.759 1.00 0.00 H new ATOM 0 HB2 GLN A 64 -5.822 5.547 -7.529 1.00 0.00 H new ATOM 0 HB3 GLN A 64 -6.459 4.055 -8.192 1.00 0.00 H new ATOM 0 HG2 GLN A 64 -8.504 6.157 -7.659 1.00 0.00 H new ATOM 0 HG3 GLN A 64 -7.324 6.574 -8.886 1.00 0.00 H new ATOM 0 HE21 GLN A 64 -9.693 4.009 -7.944 1.00 0.00 H new ATOM 0 HE22 GLN A 64 -10.025 3.490 -9.600 1.00 0.00 H new ATOM 894 N LEU A 65 -7.517 2.080 -6.248 1.00 0.00 N ATOM 895 CA LEU A 65 -8.277 0.833 -6.245 1.00 0.00 C ATOM 896 C LEU A 65 -8.642 0.373 -4.826 1.00 0.00 C ATOM 897 O LEU A 65 -9.109 -0.750 -4.647 1.00 0.00 O ATOM 898 CB LEU A 65 -7.538 -0.232 -7.072 1.00 0.00 C ATOM 899 CG LEU A 65 -6.119 -0.589 -6.582 1.00 0.00 C ATOM 900 CD1 LEU A 65 -6.111 -1.840 -5.695 1.00 0.00 C ATOM 901 CD2 LEU A 65 -5.201 -0.826 -7.788 1.00 0.00 C ATOM 0 H LEU A 65 -6.507 1.942 -6.262 1.00 0.00 H new ATOM 0 HA LEU A 65 -9.238 1.007 -6.729 1.00 0.00 H new ATOM 0 HB2 LEU A 65 -8.139 -1.141 -7.081 1.00 0.00 H new ATOM 0 HB3 LEU A 65 -7.470 0.116 -8.103 1.00 0.00 H new ATOM 0 HG LEU A 65 -5.760 0.250 -5.986 1.00 0.00 H new ATOM 0 HD11 LEU A 65 -5.091 -2.052 -5.374 1.00 0.00 H new ATOM 0 HD12 LEU A 65 -6.738 -1.670 -4.820 1.00 0.00 H new ATOM 0 HD13 LEU A 65 -6.498 -2.689 -6.259 1.00 0.00 H new ATOM 0 HD21 LEU A 65 -4.200 -1.078 -7.439 1.00 0.00 H new ATOM 0 HD22 LEU A 65 -5.593 -1.647 -8.388 1.00 0.00 H new ATOM 0 HD23 LEU A 65 -5.157 0.078 -8.395 1.00 0.00 H new ATOM 913 N PHE A 66 -8.469 1.241 -3.822 1.00 0.00 N ATOM 914 CA PHE A 66 -8.673 0.959 -2.406 1.00 0.00 C ATOM 915 C PHE A 66 -9.621 2.025 -1.832 1.00 0.00 C ATOM 916 O PHE A 66 -9.225 2.836 -0.997 1.00 0.00 O ATOM 917 CB PHE A 66 -7.279 0.966 -1.739 1.00 0.00 C ATOM 918 CG PHE A 66 -6.964 -0.155 -0.771 1.00 0.00 C ATOM 919 CD1 PHE A 66 -7.891 -0.564 0.204 1.00 0.00 C ATOM 920 CD2 PHE A 66 -5.682 -0.736 -0.803 1.00 0.00 C ATOM 921 CE1 PHE A 66 -7.569 -1.630 1.062 1.00 0.00 C ATOM 922 CE2 PHE A 66 -5.354 -1.779 0.075 1.00 0.00 C ATOM 923 CZ PHE A 66 -6.327 -2.277 0.955 1.00 0.00 C ATOM 0 H PHE A 66 -8.169 2.202 -3.988 1.00 0.00 H new ATOM 0 HA PHE A 66 -9.136 -0.011 -2.225 1.00 0.00 H new ATOM 0 HB2 PHE A 66 -6.528 0.950 -2.529 1.00 0.00 H new ATOM 0 HB3 PHE A 66 -7.164 1.911 -1.209 1.00 0.00 H new ATOM 0 HD1 PHE A 66 -8.843 -0.063 0.293 1.00 0.00 H new ATOM 0 HD2 PHE A 66 -4.947 -0.376 -1.508 1.00 0.00 H new ATOM 0 HE1 PHE A 66 -8.280 -1.953 1.807 1.00 0.00 H new ATOM 0 HE2 PHE A 66 -4.358 -2.197 0.074 1.00 0.00 H new ATOM 0 HZ PHE A 66 -6.121 -3.156 1.548 1.00 0.00 H new ATOM 933 N PRO A 67 -10.878 2.073 -2.296 1.00 0.00 N ATOM 934 CA PRO A 67 -11.747 3.218 -2.084 1.00 0.00 C ATOM 935 C PRO A 67 -12.128 3.381 -0.614 1.00 0.00 C ATOM 936 O PRO A 67 -12.226 2.406 0.131 1.00 0.00 O ATOM 937 CB PRO A 67 -12.973 2.978 -2.969 1.00 0.00 C ATOM 938 CG PRO A 67 -13.016 1.454 -3.110 1.00 0.00 C ATOM 939 CD PRO A 67 -11.537 1.067 -3.111 1.00 0.00 C ATOM 0 HA PRO A 67 -11.245 4.149 -2.349 1.00 0.00 H new ATOM 0 HB2 PRO A 67 -13.882 3.365 -2.509 1.00 0.00 H new ATOM 0 HB3 PRO A 67 -12.872 3.468 -3.937 1.00 0.00 H new ATOM 0 HG2 PRO A 67 -13.555 0.987 -2.285 1.00 0.00 H new ATOM 0 HG3 PRO A 67 -13.514 1.148 -4.030 1.00 0.00 H new ATOM 0 HD2 PRO A 67 -11.391 0.069 -2.698 1.00 0.00 H new ATOM 0 HD3 PRO A 67 -11.134 1.055 -4.124 1.00 0.00 H new ATOM 947 N GLY A 68 -12.323 4.629 -0.184 1.00 0.00 N ATOM 948 CA GLY A 68 -12.755 4.979 1.164 1.00 0.00 C ATOM 949 C GLY A 68 -11.616 4.912 2.184 1.00 0.00 C ATOM 950 O GLY A 68 -11.525 5.759 3.070 1.00 0.00 O ATOM 0 H GLY A 68 -12.180 5.443 -0.782 1.00 0.00 H new ATOM 0 HA2 GLY A 68 -13.173 5.986 1.158 1.00 0.00 H new ATOM 0 HA3 GLY A 68 -13.554 4.304 1.472 1.00 0.00 H new ATOM 954 N LYS A 69 -10.772 3.885 2.084 1.00 0.00 N ATOM 955 CA LYS A 69 -9.698 3.620 3.031 1.00 0.00 C ATOM 956 C LYS A 69 -8.437 4.405 2.627 1.00 0.00 C ATOM 957 O LYS A 69 -8.322 4.838 1.482 1.00 0.00 O ATOM 958 CB LYS A 69 -9.409 2.110 3.082 1.00 0.00 C ATOM 959 CG LYS A 69 -10.663 1.250 2.864 1.00 0.00 C ATOM 960 CD LYS A 69 -10.483 -0.182 3.380 1.00 0.00 C ATOM 961 CE LYS A 69 -11.743 -1.025 3.118 1.00 0.00 C ATOM 962 NZ LYS A 69 -11.547 -2.447 3.475 1.00 0.00 N ATOM 0 H LYS A 69 -10.820 3.203 1.327 1.00 0.00 H new ATOM 0 HA LYS A 69 -10.003 3.947 4.025 1.00 0.00 H new ATOM 0 HB2 LYS A 69 -8.669 1.862 2.322 1.00 0.00 H new ATOM 0 HB3 LYS A 69 -8.969 1.863 4.048 1.00 0.00 H new ATOM 0 HG2 LYS A 69 -11.510 1.712 3.370 1.00 0.00 H new ATOM 0 HG3 LYS A 69 -10.902 1.223 1.801 1.00 0.00 H new ATOM 0 HD2 LYS A 69 -9.625 -0.643 2.892 1.00 0.00 H new ATOM 0 HD3 LYS A 69 -10.269 -0.163 4.449 1.00 0.00 H new ATOM 0 HE2 LYS A 69 -12.576 -0.619 3.692 1.00 0.00 H new ATOM 0 HE3 LYS A 69 -12.016 -0.951 2.065 1.00 0.00 H new ATOM 0 HZ1 LYS A 69 -12.467 -2.880 3.693 1.00 0.00 H new ATOM 0 HZ2 LYS A 69 -11.109 -2.948 2.676 1.00 0.00 H new ATOM 0 HZ3 LYS A 69 -10.927 -2.514 4.308 1.00 0.00 H new ATOM 976 N LEU A 70 -7.477 4.563 3.544 1.00 0.00 N ATOM 977 CA LEU A 70 -6.168 5.148 3.272 1.00 0.00 C ATOM 978 C LEU A 70 -5.099 4.097 3.553 1.00 0.00 C ATOM 979 O LEU A 70 -5.079 3.516 4.639 1.00 0.00 O ATOM 980 CB LEU A 70 -5.933 6.369 4.168 1.00 0.00 C ATOM 981 CG LEU A 70 -6.950 7.498 3.951 1.00 0.00 C ATOM 982 CD1 LEU A 70 -6.801 8.506 5.092 1.00 0.00 C ATOM 983 CD2 LEU A 70 -6.745 8.201 2.604 1.00 0.00 C ATOM 0 H LEU A 70 -7.595 4.280 4.517 1.00 0.00 H new ATOM 0 HA LEU A 70 -6.121 5.468 2.231 1.00 0.00 H new ATOM 0 HB2 LEU A 70 -5.969 6.055 5.211 1.00 0.00 H new ATOM 0 HB3 LEU A 70 -4.930 6.755 3.985 1.00 0.00 H new ATOM 0 HG LEU A 70 -7.952 7.070 3.941 1.00 0.00 H new ATOM 0 HD11 LEU A 70 -7.516 9.318 4.956 1.00 0.00 H new ATOM 0 HD12 LEU A 70 -6.992 8.009 6.043 1.00 0.00 H new ATOM 0 HD13 LEU A 70 -5.789 8.910 5.090 1.00 0.00 H new ATOM 0 HD21 LEU A 70 -7.485 8.993 2.491 1.00 0.00 H new ATOM 0 HD22 LEU A 70 -5.744 8.632 2.567 1.00 0.00 H new ATOM 0 HD23 LEU A 70 -6.859 7.479 1.796 1.00 0.00 H new ATOM 995 N ILE A 71 -4.209 3.852 2.594 1.00 0.00 N ATOM 996 CA ILE A 71 -3.044 3.010 2.799 1.00 0.00 C ATOM 997 C ILE A 71 -1.974 3.808 3.532 1.00 0.00 C ATOM 998 O ILE A 71 -2.040 5.036 3.591 1.00 0.00 O ATOM 999 CB ILE A 71 -2.534 2.429 1.466 1.00 0.00 C ATOM 1000 CG1 ILE A 71 -2.248 3.435 0.335 1.00 0.00 C ATOM 1001 CG2 ILE A 71 -3.574 1.424 0.959 1.00 0.00 C ATOM 1002 CD1 ILE A 71 -1.105 4.421 0.590 1.00 0.00 C ATOM 0 H ILE A 71 -4.280 4.235 1.652 1.00 0.00 H new ATOM 0 HA ILE A 71 -3.316 2.154 3.417 1.00 0.00 H new ATOM 0 HB ILE A 71 -1.565 1.989 1.701 1.00 0.00 H new ATOM 0 HG12 ILE A 71 -2.024 2.876 -0.574 1.00 0.00 H new ATOM 0 HG13 ILE A 71 -3.157 4.005 0.143 1.00 0.00 H new ATOM 0 HG21 ILE A 71 -3.237 0.997 0.014 1.00 0.00 H new ATOM 0 HG22 ILE A 71 -3.699 0.628 1.693 1.00 0.00 H new ATOM 0 HG23 ILE A 71 -4.527 1.931 0.808 1.00 0.00 H new ATOM 0 HD11 ILE A 71 -0.994 5.080 -0.271 1.00 0.00 H new ATOM 0 HD12 ILE A 71 -1.328 5.016 1.476 1.00 0.00 H new ATOM 0 HD13 ILE A 71 -0.178 3.870 0.747 1.00 0.00 H new ATOM 1014 N ASN A 72 -0.980 3.118 4.091 1.00 0.00 N ATOM 1015 CA ASN A 72 0.216 3.774 4.592 1.00 0.00 C ATOM 1016 C ASN A 72 1.234 3.820 3.453 1.00 0.00 C ATOM 1017 O ASN A 72 1.420 2.814 2.777 1.00 0.00 O ATOM 1018 CB ASN A 72 0.762 3.008 5.797 1.00 0.00 C ATOM 1019 CG ASN A 72 1.918 3.751 6.455 1.00 0.00 C ATOM 1020 OD1 ASN A 72 2.994 3.899 5.876 1.00 0.00 O ATOM 1021 ND2 ASN A 72 1.706 4.208 7.686 1.00 0.00 N ATOM 0 H ASN A 72 -0.984 2.105 4.206 1.00 0.00 H new ATOM 0 HA ASN A 72 -0.004 4.789 4.924 1.00 0.00 H new ATOM 0 HB2 ASN A 72 -0.035 2.856 6.525 1.00 0.00 H new ATOM 0 HB3 ASN A 72 1.097 2.020 5.480 1.00 0.00 H new ATOM 0 HD21 ASN A 72 2.449 4.700 8.182 1.00 0.00 H new ATOM 0 HD22 ASN A 72 0.801 4.066 8.134 1.00 0.00 H new ATOM 1028 N VAL A 73 1.891 4.966 3.242 1.00 0.00 N ATOM 1029 CA VAL A 73 2.844 5.186 2.148 1.00 0.00 C ATOM 1030 C VAL A 73 3.923 4.120 2.087 1.00 0.00 C ATOM 1031 O VAL A 73 4.485 3.856 1.031 1.00 0.00 O ATOM 1032 CB VAL A 73 3.532 6.552 2.289 1.00 0.00 C ATOM 1033 CG1 VAL A 73 2.478 7.638 2.230 1.00 0.00 C ATOM 1034 CG2 VAL A 73 4.358 6.706 3.577 1.00 0.00 C ATOM 0 H VAL A 73 1.773 5.784 3.840 1.00 0.00 H new ATOM 0 HA VAL A 73 2.258 5.143 1.230 1.00 0.00 H new ATOM 0 HB VAL A 73 4.240 6.636 1.464 1.00 0.00 H new ATOM 0 HG11 VAL A 73 2.955 8.613 2.329 1.00 0.00 H new ATOM 0 HG12 VAL A 73 1.954 7.585 1.275 1.00 0.00 H new ATOM 0 HG13 VAL A 73 1.765 7.498 3.043 1.00 0.00 H new ATOM 0 HG21 VAL A 73 4.812 7.697 3.602 1.00 0.00 H new ATOM 0 HG22 VAL A 73 3.708 6.583 4.443 1.00 0.00 H new ATOM 0 HG23 VAL A 73 5.141 5.948 3.600 1.00 0.00 H new ATOM 1044 N ASN A 74 4.248 3.553 3.240 1.00 0.00 N ATOM 1045 CA ASN A 74 5.043 2.338 3.280 1.00 0.00 C ATOM 1046 C ASN A 74 4.193 1.228 2.655 1.00 0.00 C ATOM 1047 O ASN A 74 4.158 1.092 1.433 1.00 0.00 O ATOM 1048 CB ASN A 74 5.455 2.048 4.726 1.00 0.00 C ATOM 1049 CG ASN A 74 6.390 3.112 5.264 1.00 0.00 C ATOM 1050 OD1 ASN A 74 7.581 3.130 4.969 1.00 0.00 O ATOM 1051 ND2 ASN A 74 5.829 4.003 6.064 1.00 0.00 N ATOM 0 H ASN A 74 3.975 3.913 4.154 1.00 0.00 H new ATOM 0 HA ASN A 74 5.970 2.425 2.714 1.00 0.00 H new ATOM 0 HB2 ASN A 74 4.566 1.993 5.354 1.00 0.00 H new ATOM 0 HB3 ASN A 74 5.943 1.075 4.778 1.00 0.00 H new ATOM 0 HD21 ASN A 74 6.392 4.751 6.468 1.00 0.00 H new ATOM 0 HD22 ASN A 74 4.833 3.942 6.277 1.00 0.00 H new ATOM 1058 N GLY A 75 3.471 0.457 3.464 1.00 0.00 N ATOM 1059 CA GLY A 75 2.511 -0.489 2.934 1.00 0.00 C ATOM 1060 C GLY A 75 3.155 -1.432 1.919 1.00 0.00 C ATOM 1061 O GLY A 75 4.208 -1.995 2.198 1.00 0.00 O ATOM 0 H GLY A 75 3.536 0.473 4.482 1.00 0.00 H new ATOM 0 HA2 GLY A 75 2.082 -1.070 3.751 1.00 0.00 H new ATOM 0 HA3 GLY A 75 1.690 0.050 2.461 1.00 0.00 H new ATOM 1065 N TRP A 76 2.532 -1.542 0.744 1.00 0.00 N ATOM 1066 CA TRP A 76 2.805 -2.446 -0.369 1.00 0.00 C ATOM 1067 C TRP A 76 1.651 -3.430 -0.425 1.00 0.00 C ATOM 1068 O TRP A 76 1.224 -3.897 0.630 1.00 0.00 O ATOM 1069 CB TRP A 76 4.125 -3.220 -0.258 1.00 0.00 C ATOM 1070 CG TRP A 76 4.480 -4.047 -1.455 1.00 0.00 C ATOM 1071 CD1 TRP A 76 5.421 -3.705 -2.355 1.00 0.00 C ATOM 1072 CD2 TRP A 76 4.020 -5.379 -1.853 1.00 0.00 C ATOM 1073 NE1 TRP A 76 5.573 -4.709 -3.284 1.00 0.00 N ATOM 1074 CE2 TRP A 76 4.719 -5.761 -3.036 1.00 0.00 C ATOM 1075 CE3 TRP A 76 3.142 -6.336 -1.299 1.00 0.00 C ATOM 1076 CZ2 TRP A 76 4.540 -7.008 -3.651 1.00 0.00 C ATOM 1077 CZ3 TRP A 76 2.976 -7.599 -1.892 1.00 0.00 C ATOM 1078 CH2 TRP A 76 3.664 -7.935 -3.068 1.00 0.00 C ATOM 0 H TRP A 76 1.741 -0.935 0.529 1.00 0.00 H new ATOM 0 HA TRP A 76 2.903 -1.843 -1.271 1.00 0.00 H new ATOM 0 HB2 TRP A 76 4.931 -2.509 -0.075 1.00 0.00 H new ATOM 0 HB3 TRP A 76 4.073 -3.873 0.613 1.00 0.00 H new ATOM 0 HD1 TRP A 76 5.976 -2.778 -2.349 1.00 0.00 H new ATOM 0 HE1 TRP A 76 6.235 -4.678 -4.059 1.00 0.00 H new ATOM 0 HE3 TRP A 76 2.588 -6.093 -0.404 1.00 0.00 H new ATOM 0 HZ2 TRP A 76 5.069 -7.251 -4.561 1.00 0.00 H new ATOM 0 HZ3 TRP A 76 2.312 -8.319 -1.438 1.00 0.00 H new ATOM 0 HH2 TRP A 76 3.519 -8.904 -3.522 1.00 0.00 H new ATOM 1089 N CYS A 77 1.188 -3.756 -1.634 1.00 0.00 N ATOM 1090 CA CYS A 77 0.247 -4.827 -1.904 1.00 0.00 C ATOM 1091 C CYS A 77 0.668 -5.546 -3.191 1.00 0.00 C ATOM 1092 O CYS A 77 1.535 -5.067 -3.924 1.00 0.00 O ATOM 1093 CB CYS A 77 -1.170 -4.310 -1.957 1.00 0.00 C ATOM 1094 SG CYS A 77 -1.585 -3.574 -3.558 1.00 0.00 S ATOM 0 H CYS A 77 1.473 -3.259 -2.478 1.00 0.00 H new ATOM 0 HA CYS A 77 0.266 -5.551 -1.089 1.00 0.00 H new ATOM 0 HB2 CYS A 77 -1.859 -5.128 -1.748 1.00 0.00 H new ATOM 0 HB3 CYS A 77 -1.311 -3.567 -1.172 1.00 0.00 H new ATOM 1099 N ALA A 78 0.060 -6.701 -3.468 1.00 0.00 N ATOM 1100 CA ALA A 78 0.371 -7.558 -4.607 1.00 0.00 C ATOM 1101 C ALA A 78 0.222 -6.839 -5.949 1.00 0.00 C ATOM 1102 O ALA A 78 0.808 -7.261 -6.944 1.00 0.00 O ATOM 1103 CB ALA A 78 -0.519 -8.802 -4.562 1.00 0.00 C ATOM 0 H ALA A 78 -0.688 -7.076 -2.884 1.00 0.00 H new ATOM 0 HA ALA A 78 1.419 -7.845 -4.528 1.00 0.00 H new ATOM 0 HB1 ALA A 78 -0.289 -9.445 -5.412 1.00 0.00 H new ATOM 0 HB2 ALA A 78 -0.337 -9.346 -3.636 1.00 0.00 H new ATOM 0 HB3 ALA A 78 -1.566 -8.502 -4.607 1.00 0.00 H new ATOM 1109 N SER A 79 -0.559 -5.760 -5.987 1.00 0.00 N ATOM 1110 CA SER A 79 -0.745 -4.946 -7.177 1.00 0.00 C ATOM 1111 C SER A 79 0.397 -3.946 -7.391 1.00 0.00 C ATOM 1112 O SER A 79 0.369 -3.246 -8.401 1.00 0.00 O ATOM 1113 CB SER A 79 -2.095 -4.221 -7.112 1.00 0.00 C ATOM 1114 OG SER A 79 -3.126 -5.139 -6.801 1.00 0.00 O ATOM 0 H SER A 79 -1.085 -5.426 -5.179 1.00 0.00 H new ATOM 0 HA SER A 79 -0.736 -5.618 -8.035 1.00 0.00 H new ATOM 0 HB2 SER A 79 -2.058 -3.435 -6.358 1.00 0.00 H new ATOM 0 HB3 SER A 79 -2.303 -3.738 -8.067 1.00 0.00 H new ATOM 0 HG SER A 79 -3.984 -4.666 -6.760 1.00 0.00 H new ATOM 1120 N TRP A 80 1.381 -3.854 -6.480 1.00 0.00 N ATOM 1121 CA TRP A 80 2.425 -2.832 -6.544 1.00 0.00 C ATOM 1122 C TRP A 80 3.016 -2.717 -7.950 1.00 0.00 C ATOM 1123 O TRP A 80 3.440 -3.713 -8.533 1.00 0.00 O ATOM 1124 CB TRP A 80 3.540 -3.069 -5.517 1.00 0.00 C ATOM 1125 CG TRP A 80 4.573 -1.979 -5.523 1.00 0.00 C ATOM 1126 CD1 TRP A 80 4.521 -0.854 -4.779 1.00 0.00 C ATOM 1127 CD2 TRP A 80 5.730 -1.821 -6.398 1.00 0.00 C ATOM 1128 NE1 TRP A 80 5.531 0.008 -5.158 1.00 0.00 N ATOM 1129 CE2 TRP A 80 6.308 -0.536 -6.165 1.00 0.00 C ATOM 1130 CE3 TRP A 80 6.337 -2.629 -7.384 1.00 0.00 C ATOM 1131 CZ2 TRP A 80 7.422 -0.079 -6.888 1.00 0.00 C ATOM 1132 CZ3 TRP A 80 7.475 -2.196 -8.086 1.00 0.00 C ATOM 1133 CH2 TRP A 80 8.022 -0.925 -7.837 1.00 0.00 C ATOM 0 H TRP A 80 1.470 -4.486 -5.684 1.00 0.00 H new ATOM 0 HA TRP A 80 1.941 -1.888 -6.294 1.00 0.00 H new ATOM 0 HB2 TRP A 80 3.102 -3.144 -4.522 1.00 0.00 H new ATOM 0 HB3 TRP A 80 4.023 -4.024 -5.725 1.00 0.00 H new ATOM 0 HD1 TRP A 80 3.797 -0.657 -4.002 1.00 0.00 H new ATOM 0 HE1 TRP A 80 5.685 0.929 -4.748 1.00 0.00 H new ATOM 0 HE3 TRP A 80 5.918 -3.600 -7.603 1.00 0.00 H new ATOM 0 HZ2 TRP A 80 7.814 0.913 -6.717 1.00 0.00 H new ATOM 0 HZ3 TRP A 80 7.932 -2.843 -8.820 1.00 0.00 H new ATOM 0 HH2 TRP A 80 8.901 -0.599 -8.373 1.00 0.00 H new ATOM 1144 N THR A 81 3.011 -1.516 -8.515 1.00 0.00 N ATOM 1145 CA THR A 81 3.416 -1.255 -9.885 1.00 0.00 C ATOM 1146 C THR A 81 4.145 0.077 -9.837 1.00 0.00 C ATOM 1147 O THR A 81 3.586 1.025 -9.307 1.00 0.00 O ATOM 1148 CB THR A 81 2.145 -1.215 -10.749 1.00 0.00 C ATOM 1149 OG1 THR A 81 1.579 -2.514 -10.761 1.00 0.00 O ATOM 1150 CG2 THR A 81 2.387 -0.759 -12.190 1.00 0.00 C ATOM 0 H THR A 81 2.717 -0.676 -8.017 1.00 0.00 H new ATOM 0 HA THR A 81 4.071 -2.012 -10.317 1.00 0.00 H new ATOM 0 HB THR A 81 1.476 -0.478 -10.306 1.00 0.00 H new ATOM 0 HG1 THR A 81 1.036 -2.642 -9.955 1.00 0.00 H new ATOM 0 HG21 THR A 81 1.443 -0.757 -12.735 1.00 0.00 H new ATOM 0 HG22 THR A 81 2.806 0.247 -12.188 1.00 0.00 H new ATOM 0 HG23 THR A 81 3.085 -1.442 -12.675 1.00 0.00 H new ATOM 1158 N LEU A 82 5.391 0.148 -10.307 1.00 0.00 N ATOM 1159 CA LEU A 82 6.222 1.337 -10.155 1.00 0.00 C ATOM 1160 C LEU A 82 5.471 2.578 -10.661 1.00 0.00 C ATOM 1161 O LEU A 82 4.981 2.569 -11.788 1.00 0.00 O ATOM 1162 CB LEU A 82 7.539 1.095 -10.906 1.00 0.00 C ATOM 1163 CG LEU A 82 8.724 1.972 -10.463 1.00 0.00 C ATOM 1164 CD1 LEU A 82 9.943 1.585 -11.304 1.00 0.00 C ATOM 1165 CD2 LEU A 82 8.487 3.478 -10.608 1.00 0.00 C ATOM 0 H LEU A 82 5.849 -0.617 -10.802 1.00 0.00 H new ATOM 0 HA LEU A 82 6.450 1.525 -9.106 1.00 0.00 H new ATOM 0 HB2 LEU A 82 7.819 0.048 -10.786 1.00 0.00 H new ATOM 0 HB3 LEU A 82 7.366 1.258 -11.970 1.00 0.00 H new ATOM 0 HG LEU A 82 8.870 1.788 -9.399 1.00 0.00 H new ATOM 0 HD11 LEU A 82 10.797 2.194 -11.008 1.00 0.00 H new ATOM 0 HD12 LEU A 82 10.175 0.532 -11.145 1.00 0.00 H new ATOM 0 HD13 LEU A 82 9.726 1.753 -12.359 1.00 0.00 H new ATOM 0 HD21 LEU A 82 9.372 4.019 -10.273 1.00 0.00 H new ATOM 0 HD22 LEU A 82 8.289 3.716 -11.653 1.00 0.00 H new ATOM 0 HD23 LEU A 82 7.631 3.772 -10.001 1.00 0.00 H new ATOM 1177 N LYS A 83 5.363 3.615 -9.817 1.00 0.00 N ATOM 1178 CA LYS A 83 4.745 4.907 -10.114 1.00 0.00 C ATOM 1179 C LYS A 83 4.923 5.337 -11.576 1.00 0.00 C ATOM 1180 O LYS A 83 5.981 5.821 -11.971 1.00 0.00 O ATOM 1181 CB LYS A 83 5.296 6.003 -9.170 1.00 0.00 C ATOM 1182 CG LYS A 83 4.321 6.475 -8.080 1.00 0.00 C ATOM 1183 CD LYS A 83 3.092 7.202 -8.647 1.00 0.00 C ATOM 1184 CE LYS A 83 2.195 7.734 -7.518 1.00 0.00 C ATOM 1185 NZ LYS A 83 0.851 8.085 -8.017 1.00 0.00 N ATOM 0 H LYS A 83 5.723 3.569 -8.864 1.00 0.00 H new ATOM 0 HA LYS A 83 3.675 4.781 -9.947 1.00 0.00 H new ATOM 0 HB2 LYS A 83 6.199 5.626 -8.690 1.00 0.00 H new ATOM 0 HB3 LYS A 83 5.590 6.864 -9.771 1.00 0.00 H new ATOM 0 HG2 LYS A 83 3.991 5.614 -7.498 1.00 0.00 H new ATOM 0 HG3 LYS A 83 4.846 7.141 -7.395 1.00 0.00 H new ATOM 0 HD2 LYS A 83 3.414 8.029 -9.280 1.00 0.00 H new ATOM 0 HD3 LYS A 83 2.522 6.521 -9.279 1.00 0.00 H new ATOM 0 HE2 LYS A 83 2.109 6.981 -6.735 1.00 0.00 H new ATOM 0 HE3 LYS A 83 2.658 8.612 -7.067 1.00 0.00 H new ATOM 0 HZ1 LYS A 83 0.245 8.360 -7.218 1.00 0.00 H new ATOM 0 HZ2 LYS A 83 0.925 8.879 -8.685 1.00 0.00 H new ATOM 0 HZ3 LYS A 83 0.435 7.264 -8.501 1.00 0.00 H new ATOM 1199 N ALA A 84 3.843 5.220 -12.349 1.00 0.00 N ATOM 1200 CA ALA A 84 3.675 5.830 -13.657 1.00 0.00 C ATOM 1201 C ALA A 84 2.233 6.333 -13.697 1.00 0.00 C ATOM 1202 O ALA A 84 1.407 5.826 -14.452 1.00 0.00 O ATOM 1203 CB ALA A 84 3.980 4.801 -14.750 1.00 0.00 C ATOM 0 H ALA A 84 3.030 4.673 -12.064 1.00 0.00 H new ATOM 0 HA ALA A 84 4.360 6.660 -13.832 1.00 0.00 H new ATOM 0 HB1 ALA A 84 3.853 5.262 -15.729 1.00 0.00 H new ATOM 0 HB2 ALA A 84 5.007 4.451 -14.644 1.00 0.00 H new ATOM 0 HB3 ALA A 84 3.297 3.956 -14.655 1.00 0.00 H new ATOM 1209 N GLY A 85 1.921 7.260 -12.790 1.00 0.00 N ATOM 1210 CA GLY A 85 0.568 7.651 -12.439 1.00 0.00 C ATOM 1211 C GLY A 85 0.540 7.828 -10.927 1.00 0.00 C ATOM 1212 O GLY A 85 0.976 8.896 -10.443 1.00 0.00 O ATOM 1213 OXT GLY A 85 0.177 6.866 -10.212 1.00 0.00 O ATOM 0 H GLY A 85 2.631 7.772 -12.266 1.00 0.00 H new ATOM 0 HA2 GLY A 85 0.290 8.577 -12.942 1.00 0.00 H new ATOM 0 HA3 GLY A 85 -0.148 6.891 -12.753 1.00 0.00 H new TER 1217 GLY A 85 HETATM 1218 FE1 SF4 A 86 -0.256 0.442 -2.296 1.00 0.00 FE HETATM 1219 FE2 SF4 A 86 -0.028 0.291 -4.759 1.00 0.00 FE HETATM 1220 FE3 SF4 A 86 -2.275 0.648 -3.786 1.00 0.00 FE HETATM 1221 FE4 SF4 A 86 -1.151 -1.563 -3.535 1.00 0.00 FE HETATM 1222 S1 SF4 A 86 -1.808 -0.708 -5.397 1.00 0.00 S HETATM 1223 S2 SF4 A 86 -2.178 -0.516 -1.955 1.00 0.00 S HETATM 1224 S3 SF4 A 86 0.945 -1.034 -3.349 1.00 0.00 S HETATM 1225 S4 SF4 A 86 -0.647 2.046 -3.664 1.00 0.00 S