USER MOD reduce.3.24.130724 H: found=0, std=0, add=357, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 359 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 85 ASN : amide:sc= -1.19 K(o=-2.8,f=-4.4!) USER MOD Set 1.2: A 119 ASN : amide:sc= -1.62 K(o=-2.8,f=-6.6!) USER MOD Single : A 72 SER OG : rot 180:sc= 0 USER MOD Single : A 75 THR OG1 : rot -80:sc= 0.373 USER MOD Single : A 78 ASN : amide:sc= -1.05 K(o=-1.1,f=-6.2!) USER MOD Single : A 79 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 82 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 87 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 88 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 90 THR OG1 : rot 180:sc= 0 USER MOD Single : A 91 HIS : no HD1:sc= -0.133 X(o=-0.13,f=0) USER MOD Single : A 105 THR OG1 : rot 180:sc= 0.0488 USER MOD Single : A 106 THR OG1 : rot 180:sc= 0 USER MOD Single : A 107 TYR OH : rot 180:sc= 0 USER MOD Single : A 109 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 110 ASN : amide:sc= -0.403 K(o=-0.4,f=-1.7!) USER MOD Single : A 111 SER OG : rot -71:sc= 1.22 USER MOD Single : A 120 SER OG : rot 180:sc= -0.0858 USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 71 16.852 -10.139 1.331 1.00 0.00 N ATOM 2 CA LEU A 71 17.332 -10.671 0.060 1.00 0.00 C ATOM 3 C LEU A 71 17.848 -9.547 -0.832 1.00 0.00 C ATOM 4 O LEU A 71 17.414 -8.404 -0.714 1.00 0.00 O ATOM 5 CB LEU A 71 16.217 -11.437 -0.651 1.00 0.00 C ATOM 6 CG LEU A 71 16.675 -12.675 -1.425 1.00 0.00 C ATOM 7 CD1 LEU A 71 17.293 -13.694 -0.481 1.00 0.00 C ATOM 8 CD2 LEU A 71 15.507 -13.288 -2.184 1.00 0.00 C ATOM 0 HA LEU A 71 18.154 -11.357 0.264 1.00 0.00 H new ATOM 0 HB2 LEU A 71 15.478 -11.743 0.089 1.00 0.00 H new ATOM 0 HB3 LEU A 71 15.715 -10.760 -1.342 1.00 0.00 H new ATOM 0 HG LEU A 71 17.434 -12.372 -2.147 1.00 0.00 H new ATOM 0 HD11 LEU A 71 17.613 -14.568 -1.048 1.00 0.00 H new ATOM 0 HD12 LEU A 71 18.154 -13.251 0.020 1.00 0.00 H new ATOM 0 HD13 LEU A 71 16.556 -13.995 0.263 1.00 0.00 H new ATOM 0 HD21 LEU A 71 15.849 -14.168 -2.729 1.00 0.00 H new ATOM 0 HD22 LEU A 71 14.727 -13.578 -1.480 1.00 0.00 H new ATOM 0 HD23 LEU A 71 15.107 -12.558 -2.887 1.00 0.00 H new ATOM 20 N SER A 72 18.775 -9.878 -1.722 1.00 0.00 N ATOM 21 CA SER A 72 19.346 -8.890 -2.631 1.00 0.00 C ATOM 22 C SER A 72 18.607 -8.882 -3.965 1.00 0.00 C ATOM 23 O SER A 72 18.535 -9.901 -4.651 1.00 0.00 O ATOM 24 CB SER A 72 20.832 -9.173 -2.858 1.00 0.00 C ATOM 25 OG SER A 72 21.367 -9.970 -1.814 1.00 0.00 O ATOM 0 H SER A 72 19.147 -10.821 -1.834 1.00 0.00 H new ATOM 0 HA SER A 72 19.236 -7.907 -2.172 1.00 0.00 H new ATOM 0 HB2 SER A 72 20.966 -9.681 -3.813 1.00 0.00 H new ATOM 0 HB3 SER A 72 21.379 -8.232 -2.918 1.00 0.00 H new ATOM 0 HG SER A 72 22.317 -10.137 -1.985 1.00 0.00 H new ATOM 31 N CYS A 73 18.060 -7.725 -4.330 1.00 0.00 N ATOM 32 CA CYS A 73 17.328 -7.588 -5.584 1.00 0.00 C ATOM 33 C CYS A 73 17.900 -6.453 -6.431 1.00 0.00 C ATOM 34 O CYS A 73 18.688 -5.639 -5.946 1.00 0.00 O ATOM 35 CB CYS A 73 15.838 -7.349 -5.312 1.00 0.00 C ATOM 36 SG CYS A 73 15.433 -5.675 -4.711 1.00 0.00 S ATOM 0 H CYS A 73 18.110 -6.871 -3.775 1.00 0.00 H new ATOM 0 HA CYS A 73 17.438 -8.518 -6.142 1.00 0.00 H new ATOM 0 HB2 CYS A 73 15.280 -7.536 -6.230 1.00 0.00 H new ATOM 0 HB3 CYS A 73 15.495 -8.077 -4.577 1.00 0.00 H new ATOM 41 N LEU A 74 17.499 -6.406 -7.697 1.00 0.00 N ATOM 42 CA LEU A 74 17.972 -5.372 -8.611 1.00 0.00 C ATOM 43 C LEU A 74 16.986 -4.210 -8.678 1.00 0.00 C ATOM 44 O LEU A 74 15.812 -4.394 -9.000 1.00 0.00 O ATOM 45 CB LEU A 74 18.189 -5.958 -10.007 1.00 0.00 C ATOM 46 CG LEU A 74 19.592 -6.514 -10.262 1.00 0.00 C ATOM 47 CD1 LEU A 74 19.518 -7.882 -10.921 1.00 0.00 C ATOM 48 CD2 LEU A 74 20.402 -5.552 -11.120 1.00 0.00 C ATOM 0 H LEU A 74 16.848 -7.071 -8.114 1.00 0.00 H new ATOM 0 HA LEU A 74 18.922 -4.994 -8.233 1.00 0.00 H new ATOM 0 HB2 LEU A 74 17.463 -6.756 -10.167 1.00 0.00 H new ATOM 0 HB3 LEU A 74 17.981 -5.184 -10.746 1.00 0.00 H new ATOM 0 HG LEU A 74 20.094 -6.624 -9.301 1.00 0.00 H new ATOM 0 HD11 LEU A 74 20.527 -8.258 -11.093 1.00 0.00 H new ATOM 0 HD12 LEU A 74 18.980 -8.571 -10.270 1.00 0.00 H new ATOM 0 HD13 LEU A 74 18.994 -7.799 -11.873 1.00 0.00 H new ATOM 0 HD21 LEU A 74 21.396 -5.965 -11.290 1.00 0.00 H new ATOM 0 HD22 LEU A 74 19.901 -5.407 -12.077 1.00 0.00 H new ATOM 0 HD23 LEU A 74 20.490 -4.594 -10.608 1.00 0.00 H new ATOM 60 N THR A 75 17.475 -3.013 -8.371 1.00 0.00 N ATOM 61 CA THR A 75 16.644 -1.816 -8.395 1.00 0.00 C ATOM 62 C THR A 75 16.196 -1.497 -9.820 1.00 0.00 C ATOM 63 O THR A 75 16.713 -2.068 -10.778 1.00 0.00 O ATOM 64 CB THR A 75 17.414 -0.630 -7.809 1.00 0.00 C ATOM 65 OG1 THR A 75 18.814 -0.829 -7.928 1.00 0.00 O ATOM 66 CG2 THR A 75 17.104 -0.378 -6.347 1.00 0.00 C ATOM 0 H THR A 75 18.445 -2.847 -8.102 1.00 0.00 H new ATOM 0 HA THR A 75 15.757 -2.001 -7.788 1.00 0.00 H new ATOM 0 HB THR A 75 17.091 0.237 -8.385 1.00 0.00 H new ATOM 0 HG1 THR A 75 19.122 -1.425 -7.213 1.00 0.00 H new ATOM 0 HG21 THR A 75 17.683 0.476 -5.994 1.00 0.00 H new ATOM 0 HG22 THR A 75 16.041 -0.168 -6.231 1.00 0.00 H new ATOM 0 HG23 THR A 75 17.365 -1.260 -5.762 1.00 0.00 H new ATOM 74 N PRO A 76 15.228 -0.577 -9.981 1.00 0.00 N ATOM 75 CA PRO A 76 14.723 -0.189 -11.301 1.00 0.00 C ATOM 76 C PRO A 76 15.851 0.195 -12.254 1.00 0.00 C ATOM 77 O PRO A 76 15.709 0.097 -13.472 1.00 0.00 O ATOM 78 CB PRO A 76 13.820 1.022 -11.014 1.00 0.00 C ATOM 79 CG PRO A 76 14.106 1.412 -9.601 1.00 0.00 C ATOM 80 CD PRO A 76 14.549 0.159 -8.905 1.00 0.00 C ATOM 0 HA PRO A 76 14.197 -1.009 -11.791 1.00 0.00 H new ATOM 0 HB2 PRO A 76 14.036 1.843 -11.698 1.00 0.00 H new ATOM 0 HB3 PRO A 76 12.768 0.766 -11.145 1.00 0.00 H new ATOM 0 HG2 PRO A 76 14.881 2.177 -9.557 1.00 0.00 H new ATOM 0 HG3 PRO A 76 13.219 1.829 -9.125 1.00 0.00 H new ATOM 0 HD2 PRO A 76 15.220 0.372 -8.073 1.00 0.00 H new ATOM 0 HD3 PRO A 76 13.706 -0.400 -8.500 1.00 0.00 H new ATOM 88 N ASP A 77 16.974 0.629 -11.687 1.00 0.00 N ATOM 89 CA ASP A 77 18.131 1.022 -12.486 1.00 0.00 C ATOM 90 C ASP A 77 19.131 -0.130 -12.610 1.00 0.00 C ATOM 91 O ASP A 77 20.239 0.053 -13.114 1.00 0.00 O ATOM 92 CB ASP A 77 18.814 2.242 -11.863 1.00 0.00 C ATOM 93 CG ASP A 77 18.632 3.496 -12.696 1.00 0.00 C ATOM 94 OD1 ASP A 77 19.375 3.666 -13.685 1.00 0.00 O ATOM 95 OD2 ASP A 77 17.743 4.308 -12.360 1.00 0.00 O ATOM 0 H ASP A 77 17.107 0.717 -10.680 1.00 0.00 H new ATOM 0 HA ASP A 77 17.780 1.279 -13.485 1.00 0.00 H new ATOM 0 HB2 ASP A 77 18.410 2.411 -10.865 1.00 0.00 H new ATOM 0 HB3 ASP A 77 19.878 2.038 -11.746 1.00 0.00 H new ATOM 100 N ASN A 78 18.732 -1.315 -12.151 1.00 0.00 N ATOM 101 CA ASN A 78 19.592 -2.494 -12.213 1.00 0.00 C ATOM 102 C ASN A 78 20.783 -2.353 -11.272 1.00 0.00 C ATOM 103 O ASN A 78 21.898 -2.763 -11.599 1.00 0.00 O ATOM 104 CB ASN A 78 20.080 -2.728 -13.645 1.00 0.00 C ATOM 105 CG ASN A 78 18.950 -2.680 -14.655 1.00 0.00 C ATOM 106 OD1 ASN A 78 18.301 -1.648 -14.831 1.00 0.00 O ATOM 107 ND2 ASN A 78 18.707 -3.801 -15.325 1.00 0.00 N ATOM 0 H ASN A 78 17.818 -1.484 -11.732 1.00 0.00 H new ATOM 0 HA ASN A 78 19.003 -3.354 -11.895 1.00 0.00 H new ATOM 0 HB2 ASN A 78 20.824 -1.974 -13.900 1.00 0.00 H new ATOM 0 HB3 ASN A 78 20.575 -3.697 -13.704 1.00 0.00 H new ATOM 0 HD21 ASN A 78 17.958 -3.829 -16.017 1.00 0.00 H new ATOM 0 HD22 ASN A 78 19.269 -4.633 -15.148 1.00 0.00 H new ATOM 114 N LYS A 79 20.539 -1.780 -10.099 1.00 0.00 N ATOM 115 CA LYS A 79 21.587 -1.593 -9.106 1.00 0.00 C ATOM 116 C LYS A 79 21.409 -2.575 -7.949 1.00 0.00 C ATOM 117 O LYS A 79 20.303 -2.743 -7.437 1.00 0.00 O ATOM 118 CB LYS A 79 21.574 -0.153 -8.582 1.00 0.00 C ATOM 119 CG LYS A 79 22.726 0.691 -9.103 1.00 0.00 C ATOM 120 CD LYS A 79 22.296 2.127 -9.351 1.00 0.00 C ATOM 121 CE LYS A 79 23.241 2.835 -10.310 1.00 0.00 C ATOM 122 NZ LYS A 79 24.243 3.669 -9.590 1.00 0.00 N ATOM 0 H LYS A 79 19.622 -1.437 -9.813 1.00 0.00 H new ATOM 0 HA LYS A 79 22.549 -1.785 -9.581 1.00 0.00 H new ATOM 0 HB2 LYS A 79 20.632 0.319 -8.862 1.00 0.00 H new ATOM 0 HB3 LYS A 79 21.610 -0.171 -7.493 1.00 0.00 H new ATOM 0 HG2 LYS A 79 23.545 0.674 -8.384 1.00 0.00 H new ATOM 0 HG3 LYS A 79 23.106 0.259 -10.029 1.00 0.00 H new ATOM 0 HD2 LYS A 79 21.285 2.140 -9.759 1.00 0.00 H new ATOM 0 HD3 LYS A 79 22.265 2.667 -8.405 1.00 0.00 H new ATOM 0 HE2 LYS A 79 23.757 2.096 -10.922 1.00 0.00 H new ATOM 0 HE3 LYS A 79 22.665 3.465 -10.988 1.00 0.00 H new ATOM 0 HZ1 LYS A 79 24.867 4.134 -10.280 1.00 0.00 H new ATOM 0 HZ2 LYS A 79 23.752 4.391 -9.025 1.00 0.00 H new ATOM 0 HZ3 LYS A 79 24.810 3.065 -8.962 1.00 0.00 H new ATOM 136 N PRO A 80 22.494 -3.243 -7.521 1.00 0.00 N ATOM 137 CA PRO A 80 22.436 -4.212 -6.422 1.00 0.00 C ATOM 138 C PRO A 80 21.883 -3.599 -5.141 1.00 0.00 C ATOM 139 O PRO A 80 22.444 -2.646 -4.602 1.00 0.00 O ATOM 140 CB PRO A 80 23.896 -4.643 -6.226 1.00 0.00 C ATOM 141 CG PRO A 80 24.712 -3.622 -6.944 1.00 0.00 C ATOM 142 CD PRO A 80 23.854 -3.117 -8.067 1.00 0.00 C ATOM 0 HA PRO A 80 21.769 -5.043 -6.654 1.00 0.00 H new ATOM 0 HB2 PRO A 80 24.156 -4.680 -5.168 1.00 0.00 H new ATOM 0 HB3 PRO A 80 24.069 -5.640 -6.632 1.00 0.00 H new ATOM 0 HG2 PRO A 80 24.996 -2.810 -6.275 1.00 0.00 H new ATOM 0 HG3 PRO A 80 25.635 -4.059 -7.325 1.00 0.00 H new ATOM 0 HD2 PRO A 80 24.092 -2.085 -8.325 1.00 0.00 H new ATOM 0 HD3 PRO A 80 23.983 -3.710 -8.972 1.00 0.00 H new ATOM 150 N GLY A 81 20.779 -4.156 -4.660 1.00 0.00 N ATOM 151 CA GLY A 81 20.162 -3.657 -3.445 1.00 0.00 C ATOM 152 C GLY A 81 19.578 -4.768 -2.597 1.00 0.00 C ATOM 153 O GLY A 81 20.067 -5.898 -2.621 1.00 0.00 O ATOM 0 H GLY A 81 20.298 -4.946 -5.090 1.00 0.00 H new ATOM 0 HA2 GLY A 81 20.903 -3.110 -2.862 1.00 0.00 H new ATOM 0 HA3 GLY A 81 19.375 -2.949 -3.704 1.00 0.00 H new ATOM 157 N LYS A 82 18.531 -4.448 -1.844 1.00 0.00 N ATOM 158 CA LYS A 82 17.885 -5.433 -0.986 1.00 0.00 C ATOM 159 C LYS A 82 16.367 -5.370 -1.129 1.00 0.00 C ATOM 160 O LYS A 82 15.800 -4.303 -1.357 1.00 0.00 O ATOM 161 CB LYS A 82 18.282 -5.205 0.475 1.00 0.00 C ATOM 162 CG LYS A 82 19.471 -6.040 0.920 1.00 0.00 C ATOM 163 CD LYS A 82 20.788 -5.386 0.535 1.00 0.00 C ATOM 164 CE LYS A 82 21.771 -5.385 1.695 1.00 0.00 C ATOM 165 NZ LYS A 82 22.765 -4.281 1.582 1.00 0.00 N ATOM 0 H LYS A 82 18.113 -3.518 -1.811 1.00 0.00 H new ATOM 0 HA LYS A 82 18.219 -6.423 -1.297 1.00 0.00 H new ATOM 0 HB2 LYS A 82 18.515 -4.150 0.619 1.00 0.00 H new ATOM 0 HB3 LYS A 82 17.429 -5.433 1.114 1.00 0.00 H new ATOM 0 HG2 LYS A 82 19.435 -6.179 2.001 1.00 0.00 H new ATOM 0 HG3 LYS A 82 19.410 -7.030 0.469 1.00 0.00 H new ATOM 0 HD2 LYS A 82 21.224 -5.915 -0.312 1.00 0.00 H new ATOM 0 HD3 LYS A 82 20.605 -4.361 0.211 1.00 0.00 H new ATOM 0 HE2 LYS A 82 21.225 -5.287 2.633 1.00 0.00 H new ATOM 0 HE3 LYS A 82 22.293 -6.341 1.729 1.00 0.00 H new ATOM 0 HZ1 LYS A 82 23.416 -4.316 2.392 1.00 0.00 H new ATOM 0 HZ2 LYS A 82 23.304 -4.388 0.699 1.00 0.00 H new ATOM 0 HZ3 LYS A 82 22.269 -3.367 1.576 1.00 0.00 H new ATOM 179 N CYS A 83 15.716 -6.520 -0.990 1.00 0.00 N ATOM 180 CA CYS A 83 14.265 -6.597 -1.099 1.00 0.00 C ATOM 181 C CYS A 83 13.636 -6.880 0.260 1.00 0.00 C ATOM 182 O CYS A 83 13.997 -7.847 0.933 1.00 0.00 O ATOM 183 CB CYS A 83 13.862 -7.684 -2.100 1.00 0.00 C ATOM 184 SG CYS A 83 12.063 -7.920 -2.263 1.00 0.00 S ATOM 0 H CYS A 83 16.172 -7.413 -0.801 1.00 0.00 H new ATOM 0 HA CYS A 83 13.899 -5.634 -1.457 1.00 0.00 H new ATOM 0 HB2 CYS A 83 14.274 -7.433 -3.077 1.00 0.00 H new ATOM 0 HB3 CYS A 83 14.315 -8.628 -1.796 1.00 0.00 H new ATOM 189 N VAL A 84 12.696 -6.030 0.656 1.00 0.00 N ATOM 190 CA VAL A 84 12.014 -6.183 1.936 1.00 0.00 C ATOM 191 C VAL A 84 10.519 -5.919 1.790 1.00 0.00 C ATOM 192 O VAL A 84 10.087 -5.242 0.858 1.00 0.00 O ATOM 193 CB VAL A 84 12.593 -5.230 2.999 1.00 0.00 C ATOM 194 CG1 VAL A 84 13.937 -5.739 3.496 1.00 0.00 C ATOM 195 CG2 VAL A 84 12.722 -3.821 2.442 1.00 0.00 C ATOM 0 H VAL A 84 12.388 -5.226 0.108 1.00 0.00 H new ATOM 0 HA VAL A 84 12.171 -7.211 2.261 1.00 0.00 H new ATOM 0 HB VAL A 84 11.906 -5.199 3.845 1.00 0.00 H new ATOM 0 HG11 VAL A 84 14.331 -5.053 4.246 1.00 0.00 H new ATOM 0 HG12 VAL A 84 13.811 -6.727 3.938 1.00 0.00 H new ATOM 0 HG13 VAL A 84 14.634 -5.802 2.660 1.00 0.00 H new ATOM 0 HG21 VAL A 84 13.133 -3.163 3.208 1.00 0.00 H new ATOM 0 HG22 VAL A 84 13.386 -3.831 1.578 1.00 0.00 H new ATOM 0 HG23 VAL A 84 11.740 -3.458 2.140 1.00 0.00 H new ATOM 205 N ASN A 85 9.732 -6.460 2.717 1.00 0.00 N ATOM 206 CA ASN A 85 8.283 -6.286 2.693 1.00 0.00 C ATOM 207 C ASN A 85 7.908 -4.810 2.590 1.00 0.00 C ATOM 208 O ASN A 85 8.776 -3.940 2.504 1.00 0.00 O ATOM 209 CB ASN A 85 7.655 -6.897 3.946 1.00 0.00 C ATOM 210 CG ASN A 85 6.306 -7.530 3.665 1.00 0.00 C ATOM 211 OD1 ASN A 85 6.091 -8.117 2.605 1.00 0.00 O ATOM 212 ND2 ASN A 85 5.387 -7.412 4.618 1.00 0.00 N ATOM 0 H ASN A 85 10.075 -7.023 3.495 1.00 0.00 H new ATOM 0 HA ASN A 85 7.898 -6.800 1.812 1.00 0.00 H new ATOM 0 HB2 ASN A 85 8.328 -7.649 4.357 1.00 0.00 H new ATOM 0 HB3 ASN A 85 7.540 -6.124 4.706 1.00 0.00 H new ATOM 0 HD21 ASN A 85 4.460 -7.817 4.486 1.00 0.00 H new ATOM 0 HD22 ASN A 85 5.609 -6.917 5.482 1.00 0.00 H new ATOM 219 N ILE A 86 6.608 -4.532 2.600 1.00 0.00 N ATOM 220 CA ILE A 86 6.120 -3.162 2.507 1.00 0.00 C ATOM 221 C ILE A 86 5.877 -2.560 3.893 1.00 0.00 C ATOM 222 O ILE A 86 5.094 -1.623 4.046 1.00 0.00 O ATOM 223 CB ILE A 86 4.821 -3.089 1.674 1.00 0.00 C ATOM 224 CG1 ILE A 86 4.542 -1.647 1.241 1.00 0.00 C ATOM 225 CG2 ILE A 86 3.640 -3.653 2.454 1.00 0.00 C ATOM 226 CD1 ILE A 86 5.138 -1.301 -0.105 1.00 0.00 C ATOM 0 H ILE A 86 5.875 -5.237 2.672 1.00 0.00 H new ATOM 0 HA ILE A 86 6.894 -2.580 2.006 1.00 0.00 H new ATOM 0 HB ILE A 86 4.956 -3.699 0.781 1.00 0.00 H new ATOM 0 HG12 ILE A 86 3.464 -1.488 1.205 1.00 0.00 H new ATOM 0 HG13 ILE A 86 4.940 -0.966 1.993 1.00 0.00 H new ATOM 0 HG21 ILE A 86 2.738 -3.590 1.845 1.00 0.00 H new ATOM 0 HG22 ILE A 86 3.835 -4.695 2.706 1.00 0.00 H new ATOM 0 HG23 ILE A 86 3.501 -3.078 3.369 1.00 0.00 H new ATOM 0 HD11 ILE A 86 4.903 -0.266 -0.352 1.00 0.00 H new ATOM 0 HD12 ILE A 86 6.220 -1.429 -0.068 1.00 0.00 H new ATOM 0 HD13 ILE A 86 4.721 -1.959 -0.867 1.00 0.00 H new ATOM 238 N LYS A 87 6.555 -3.106 4.898 1.00 0.00 N ATOM 239 CA LYS A 87 6.414 -2.626 6.268 1.00 0.00 C ATOM 240 C LYS A 87 7.740 -2.717 7.017 1.00 0.00 C ATOM 241 O LYS A 87 7.767 -2.972 8.221 1.00 0.00 O ATOM 242 CB LYS A 87 5.345 -3.434 7.009 1.00 0.00 C ATOM 243 CG LYS A 87 3.934 -3.203 6.492 1.00 0.00 C ATOM 244 CD LYS A 87 3.095 -4.466 6.581 1.00 0.00 C ATOM 245 CE LYS A 87 1.623 -4.143 6.787 1.00 0.00 C ATOM 246 NZ LYS A 87 0.738 -5.052 6.007 1.00 0.00 N ATOM 0 H LYS A 87 7.208 -3.882 4.789 1.00 0.00 H new ATOM 0 HA LYS A 87 6.109 -1.580 6.227 1.00 0.00 H new ATOM 0 HB2 LYS A 87 5.583 -4.495 6.927 1.00 0.00 H new ATOM 0 HB3 LYS A 87 5.380 -3.180 8.068 1.00 0.00 H new ATOM 0 HG2 LYS A 87 3.460 -2.409 7.068 1.00 0.00 H new ATOM 0 HG3 LYS A 87 3.976 -2.865 5.457 1.00 0.00 H new ATOM 0 HD2 LYS A 87 3.216 -5.050 5.669 1.00 0.00 H new ATOM 0 HD3 LYS A 87 3.452 -5.084 7.405 1.00 0.00 H new ATOM 0 HE2 LYS A 87 1.380 -4.221 7.847 1.00 0.00 H new ATOM 0 HE3 LYS A 87 1.433 -3.111 6.492 1.00 0.00 H new ATOM 0 HZ1 LYS A 87 -0.256 -4.798 6.176 1.00 0.00 H new ATOM 0 HZ2 LYS A 87 0.952 -4.959 4.993 1.00 0.00 H new ATOM 0 HZ3 LYS A 87 0.899 -6.035 6.306 1.00 0.00 H new ATOM 260 N LYS A 88 8.840 -2.509 6.299 1.00 0.00 N ATOM 261 CA LYS A 88 10.167 -2.571 6.901 1.00 0.00 C ATOM 262 C LYS A 88 11.081 -1.491 6.332 1.00 0.00 C ATOM 263 O LYS A 88 11.735 -0.762 7.077 1.00 0.00 O ATOM 264 CB LYS A 88 10.788 -3.951 6.677 1.00 0.00 C ATOM 265 CG LYS A 88 11.929 -4.266 7.631 1.00 0.00 C ATOM 266 CD LYS A 88 12.680 -5.519 7.207 1.00 0.00 C ATOM 267 CE LYS A 88 12.142 -6.757 7.907 1.00 0.00 C ATOM 268 NZ LYS A 88 12.098 -7.936 7.000 1.00 0.00 N ATOM 0 H LYS A 88 8.838 -2.296 5.301 1.00 0.00 H new ATOM 0 HA LYS A 88 10.057 -2.397 7.971 1.00 0.00 H new ATOM 0 HB2 LYS A 88 10.014 -4.711 6.786 1.00 0.00 H new ATOM 0 HB3 LYS A 88 11.154 -4.014 5.652 1.00 0.00 H new ATOM 0 HG2 LYS A 88 12.618 -3.422 7.667 1.00 0.00 H new ATOM 0 HG3 LYS A 88 11.536 -4.400 8.639 1.00 0.00 H new ATOM 0 HD2 LYS A 88 12.597 -5.646 6.128 1.00 0.00 H new ATOM 0 HD3 LYS A 88 13.740 -5.403 7.434 1.00 0.00 H new ATOM 0 HE2 LYS A 88 12.768 -6.986 8.770 1.00 0.00 H new ATOM 0 HE3 LYS A 88 11.140 -6.553 8.285 1.00 0.00 H new ATOM 0 HZ1 LYS A 88 11.725 -8.758 7.517 1.00 0.00 H new ATOM 0 HZ2 LYS A 88 11.481 -7.728 6.189 1.00 0.00 H new ATOM 0 HZ3 LYS A 88 13.057 -8.148 6.659 1.00 0.00 H new ATOM 282 N CYS A 89 11.127 -1.396 5.006 1.00 0.00 N ATOM 283 CA CYS A 89 11.968 -0.407 4.339 1.00 0.00 C ATOM 284 C CYS A 89 11.677 1.000 4.851 1.00 0.00 C ATOM 285 O CYS A 89 10.524 1.428 4.899 1.00 0.00 O ATOM 286 CB CYS A 89 11.757 -0.462 2.824 1.00 0.00 C ATOM 287 SG CYS A 89 12.927 0.564 1.876 1.00 0.00 S ATOM 0 H CYS A 89 10.593 -1.991 4.373 1.00 0.00 H new ATOM 0 HA CYS A 89 13.007 -0.647 4.565 1.00 0.00 H new ATOM 0 HB2 CYS A 89 11.845 -1.497 2.492 1.00 0.00 H new ATOM 0 HB3 CYS A 89 10.741 -0.140 2.597 1.00 0.00 H new ATOM 292 N THR A 90 12.731 1.714 5.235 1.00 0.00 N ATOM 293 CA THR A 90 12.590 3.073 5.743 1.00 0.00 C ATOM 294 C THR A 90 12.160 4.025 4.633 1.00 0.00 C ATOM 295 O THR A 90 11.390 4.957 4.865 1.00 0.00 O ATOM 296 CB THR A 90 13.909 3.549 6.355 1.00 0.00 C ATOM 297 OG1 THR A 90 13.798 4.884 6.813 1.00 0.00 O ATOM 298 CG2 THR A 90 15.073 3.490 5.388 1.00 0.00 C ATOM 0 H THR A 90 13.692 1.373 5.204 1.00 0.00 H new ATOM 0 HA THR A 90 11.819 3.069 6.514 1.00 0.00 H new ATOM 0 HB THR A 90 14.107 2.865 7.180 1.00 0.00 H new ATOM 0 HG1 THR A 90 14.651 5.168 7.202 1.00 0.00 H new ATOM 0 HG21 THR A 90 15.977 3.841 5.885 1.00 0.00 H new ATOM 0 HG22 THR A 90 15.218 2.462 5.055 1.00 0.00 H new ATOM 0 HG23 THR A 90 14.863 4.124 4.527 1.00 0.00 H new ATOM 306 N HIS A 91 12.659 3.781 3.426 1.00 0.00 N ATOM 307 CA HIS A 91 12.322 4.614 2.278 1.00 0.00 C ATOM 308 C HIS A 91 10.823 4.581 2.012 1.00 0.00 C ATOM 309 O HIS A 91 10.220 5.594 1.657 1.00 0.00 O ATOM 310 CB HIS A 91 13.088 4.146 1.039 1.00 0.00 C ATOM 311 CG HIS A 91 14.327 4.942 0.765 1.00 0.00 C ATOM 312 ND1 HIS A 91 15.562 4.365 0.555 1.00 0.00 N ATOM 313 CD2 HIS A 91 14.518 6.279 0.669 1.00 0.00 C ATOM 314 CE1 HIS A 91 16.457 5.311 0.340 1.00 0.00 C ATOM 315 NE2 HIS A 91 15.850 6.482 0.405 1.00 0.00 N ATOM 0 H HIS A 91 13.298 3.014 3.218 1.00 0.00 H new ATOM 0 HA HIS A 91 12.610 5.641 2.503 1.00 0.00 H new ATOM 0 HB2 HIS A 91 13.360 3.098 1.164 1.00 0.00 H new ATOM 0 HB3 HIS A 91 12.430 4.203 0.172 1.00 0.00 H new ATOM 0 HD2 HIS A 91 13.763 7.043 0.780 1.00 0.00 H new ATOM 0 HE1 HIS A 91 17.507 5.154 0.144 1.00 0.00 H new ATOM 0 HE2 HIS A 91 16.298 7.390 0.279 1.00 0.00 H new ATOM 324 N LEU A 92 10.226 3.407 2.187 1.00 0.00 N ATOM 325 CA LEU A 92 8.795 3.237 1.969 1.00 0.00 C ATOM 326 C LEU A 92 7.994 4.084 2.951 1.00 0.00 C ATOM 327 O LEU A 92 6.985 4.687 2.590 1.00 0.00 O ATOM 328 CB LEU A 92 8.409 1.764 2.112 1.00 0.00 C ATOM 329 CG LEU A 92 7.365 1.266 1.112 1.00 0.00 C ATOM 330 CD1 LEU A 92 6.092 2.092 1.214 1.00 0.00 C ATOM 331 CD2 LEU A 92 7.920 1.315 -0.304 1.00 0.00 C ATOM 0 H LEU A 92 10.712 2.559 2.479 1.00 0.00 H new ATOM 0 HA LEU A 92 8.562 3.569 0.957 1.00 0.00 H new ATOM 0 HB2 LEU A 92 9.308 1.157 2.007 1.00 0.00 H new ATOM 0 HB3 LEU A 92 8.030 1.600 3.121 1.00 0.00 H new ATOM 0 HG LEU A 92 7.123 0.231 1.353 1.00 0.00 H new ATOM 0 HD11 LEU A 92 5.360 1.723 0.495 1.00 0.00 H new ATOM 0 HD12 LEU A 92 5.684 2.009 2.221 1.00 0.00 H new ATOM 0 HD13 LEU A 92 6.318 3.136 0.999 1.00 0.00 H new ATOM 0 HD21 LEU A 92 7.164 0.957 -1.004 1.00 0.00 H new ATOM 0 HD22 LEU A 92 8.189 2.341 -0.554 1.00 0.00 H new ATOM 0 HD23 LEU A 92 8.805 0.682 -0.370 1.00 0.00 H new ATOM 343 N ALA A 93 8.459 4.126 4.196 1.00 0.00 N ATOM 344 CA ALA A 93 7.792 4.901 5.233 1.00 0.00 C ATOM 345 C ALA A 93 7.848 6.391 4.920 1.00 0.00 C ATOM 346 O ALA A 93 6.919 7.137 5.230 1.00 0.00 O ATOM 347 CB ALA A 93 8.422 4.619 6.589 1.00 0.00 C ATOM 0 H ALA A 93 9.295 3.632 4.510 1.00 0.00 H new ATOM 0 HA ALA A 93 6.745 4.601 5.263 1.00 0.00 H new ATOM 0 HB1 ALA A 93 7.914 5.205 7.355 1.00 0.00 H new ATOM 0 HB2 ALA A 93 8.327 3.558 6.821 1.00 0.00 H new ATOM 0 HB3 ALA A 93 9.477 4.892 6.564 1.00 0.00 H new ATOM 353 N GLU A 94 8.945 6.817 4.303 1.00 0.00 N ATOM 354 CA GLU A 94 9.123 8.219 3.944 1.00 0.00 C ATOM 355 C GLU A 94 8.094 8.647 2.905 1.00 0.00 C ATOM 356 O GLU A 94 7.527 9.737 2.989 1.00 0.00 O ATOM 357 CB GLU A 94 10.537 8.456 3.410 1.00 0.00 C ATOM 358 CG GLU A 94 11.502 8.987 4.458 1.00 0.00 C ATOM 359 CD GLU A 94 12.704 9.682 3.845 1.00 0.00 C ATOM 360 OE1 GLU A 94 13.600 8.977 3.335 1.00 0.00 O ATOM 361 OE2 GLU A 94 12.746 10.929 3.875 1.00 0.00 O ATOM 0 H GLU A 94 9.723 6.212 4.041 1.00 0.00 H new ATOM 0 HA GLU A 94 8.978 8.820 4.842 1.00 0.00 H new ATOM 0 HB2 GLU A 94 10.927 7.520 3.010 1.00 0.00 H new ATOM 0 HB3 GLU A 94 10.490 9.162 2.581 1.00 0.00 H new ATOM 0 HG2 GLU A 94 10.977 9.685 5.110 1.00 0.00 H new ATOM 0 HG3 GLU A 94 11.844 8.162 5.083 1.00 0.00 H new ATOM 368 N ILE A 95 7.856 7.782 1.928 1.00 0.00 N ATOM 369 CA ILE A 95 6.891 8.066 0.873 1.00 0.00 C ATOM 370 C ILE A 95 5.469 8.054 1.420 1.00 0.00 C ATOM 371 O ILE A 95 4.627 8.853 1.013 1.00 0.00 O ATOM 372 CB ILE A 95 6.999 7.050 -0.280 1.00 0.00 C ATOM 373 CG1 ILE A 95 8.448 6.932 -0.755 1.00 0.00 C ATOM 374 CG2 ILE A 95 6.088 7.453 -1.432 1.00 0.00 C ATOM 375 CD1 ILE A 95 8.994 8.208 -1.358 1.00 0.00 C ATOM 0 H ILE A 95 8.318 6.877 1.844 1.00 0.00 H new ATOM 0 HA ILE A 95 7.123 9.059 0.488 1.00 0.00 H new ATOM 0 HB ILE A 95 6.678 6.075 0.087 1.00 0.00 H new ATOM 0 HG12 ILE A 95 9.075 6.641 0.088 1.00 0.00 H new ATOM 0 HG13 ILE A 95 8.516 6.133 -1.494 1.00 0.00 H new ATOM 0 HG21 ILE A 95 6.177 6.725 -2.238 1.00 0.00 H new ATOM 0 HG22 ILE A 95 5.055 7.486 -1.085 1.00 0.00 H new ATOM 0 HG23 ILE A 95 6.379 8.437 -1.799 1.00 0.00 H new ATOM 0 HD11 ILE A 95 10.026 8.050 -1.672 1.00 0.00 H new ATOM 0 HD12 ILE A 95 8.391 8.490 -2.221 1.00 0.00 H new ATOM 0 HD13 ILE A 95 8.959 9.005 -0.615 1.00 0.00 H new ATOM 387 N GLU A 96 5.210 7.140 2.349 1.00 0.00 N ATOM 388 CA GLU A 96 3.891 7.020 2.959 1.00 0.00 C ATOM 389 C GLU A 96 3.603 8.212 3.866 1.00 0.00 C ATOM 390 O GLU A 96 2.457 8.644 3.996 1.00 0.00 O ATOM 391 CB GLU A 96 3.791 5.720 3.757 1.00 0.00 C ATOM 392 CG GLU A 96 2.424 5.059 3.676 1.00 0.00 C ATOM 393 CD GLU A 96 2.504 3.545 3.708 1.00 0.00 C ATOM 394 OE1 GLU A 96 3.102 3.002 4.662 1.00 0.00 O ATOM 395 OE2 GLU A 96 1.969 2.903 2.780 1.00 0.00 O ATOM 0 H GLU A 96 5.897 6.471 2.696 1.00 0.00 H new ATOM 0 HA GLU A 96 3.148 7.005 2.161 1.00 0.00 H new ATOM 0 HB2 GLU A 96 4.545 5.022 3.394 1.00 0.00 H new ATOM 0 HB3 GLU A 96 4.024 5.926 4.802 1.00 0.00 H new ATOM 0 HG2 GLU A 96 1.808 5.404 4.507 1.00 0.00 H new ATOM 0 HG3 GLU A 96 1.927 5.373 2.758 1.00 0.00 H new ATOM 402 N GLU A 97 4.650 8.740 4.493 1.00 0.00 N ATOM 403 CA GLU A 97 4.510 9.882 5.387 1.00 0.00 C ATOM 404 C GLU A 97 4.167 11.146 4.607 1.00 0.00 C ATOM 405 O GLU A 97 3.467 12.027 5.106 1.00 0.00 O ATOM 406 CB GLU A 97 5.800 10.095 6.182 1.00 0.00 C ATOM 407 CG GLU A 97 5.920 9.195 7.399 1.00 0.00 C ATOM 408 CD GLU A 97 6.920 9.715 8.414 1.00 0.00 C ATOM 409 OE1 GLU A 97 8.127 9.437 8.253 1.00 0.00 O ATOM 410 OE2 GLU A 97 6.496 10.401 9.367 1.00 0.00 O ATOM 0 H GLU A 97 5.605 8.394 4.398 1.00 0.00 H new ATOM 0 HA GLU A 97 3.694 9.671 6.079 1.00 0.00 H new ATOM 0 HB2 GLU A 97 6.654 9.921 5.527 1.00 0.00 H new ATOM 0 HB3 GLU A 97 5.851 11.135 6.503 1.00 0.00 H new ATOM 0 HG2 GLU A 97 4.943 9.100 7.873 1.00 0.00 H new ATOM 0 HG3 GLU A 97 6.218 8.196 7.080 1.00 0.00 H new ATOM 417 N ASP A 98 4.663 11.227 3.375 1.00 0.00 N ATOM 418 CA ASP A 98 4.408 12.383 2.524 1.00 0.00 C ATOM 419 C ASP A 98 3.127 12.191 1.716 1.00 0.00 C ATOM 420 O ASP A 98 2.548 11.105 1.704 1.00 0.00 O ATOM 421 CB ASP A 98 5.592 12.619 1.583 1.00 0.00 C ATOM 422 CG ASP A 98 6.485 13.753 2.049 1.00 0.00 C ATOM 423 OD1 ASP A 98 5.969 14.682 2.705 1.00 0.00 O ATOM 424 OD2 ASP A 98 7.698 13.711 1.758 1.00 0.00 O ATOM 0 H ASP A 98 5.243 10.506 2.945 1.00 0.00 H new ATOM 0 HA ASP A 98 4.283 13.256 3.164 1.00 0.00 H new ATOM 0 HB2 ASP A 98 6.180 11.705 1.508 1.00 0.00 H new ATOM 0 HB3 ASP A 98 5.219 12.841 0.583 1.00 0.00 H new ATOM 429 N PRO A 99 2.666 13.248 1.024 1.00 0.00 N ATOM 430 CA PRO A 99 1.447 13.190 0.211 1.00 0.00 C ATOM 431 C PRO A 99 1.455 12.015 -0.760 1.00 0.00 C ATOM 432 O PRO A 99 2.423 11.258 -0.829 1.00 0.00 O ATOM 433 CB PRO A 99 1.466 14.515 -0.553 1.00 0.00 C ATOM 434 CG PRO A 99 2.259 15.437 0.307 1.00 0.00 C ATOM 435 CD PRO A 99 3.296 14.582 0.983 1.00 0.00 C ATOM 0 HA PRO A 99 0.556 13.048 0.822 1.00 0.00 H new ATOM 0 HB2 PRO A 99 1.923 14.399 -1.536 1.00 0.00 H new ATOM 0 HB3 PRO A 99 0.457 14.894 -0.714 1.00 0.00 H new ATOM 0 HG2 PRO A 99 2.727 16.221 -0.289 1.00 0.00 H new ATOM 0 HG3 PRO A 99 1.622 15.931 1.040 1.00 0.00 H new ATOM 0 HD2 PRO A 99 4.231 14.567 0.424 1.00 0.00 H new ATOM 0 HD3 PRO A 99 3.528 14.948 1.983 1.00 0.00 H new ATOM 443 N ILE A 100 0.367 11.865 -1.510 1.00 0.00 N ATOM 444 CA ILE A 100 0.248 10.780 -2.477 1.00 0.00 C ATOM 445 C ILE A 100 -0.007 11.322 -3.880 1.00 0.00 C ATOM 446 O ILE A 100 -0.604 12.387 -4.046 1.00 0.00 O ATOM 447 CB ILE A 100 -0.889 9.812 -2.099 1.00 0.00 C ATOM 448 CG1 ILE A 100 -0.753 9.372 -0.638 1.00 0.00 C ATOM 449 CG2 ILE A 100 -0.884 8.602 -3.023 1.00 0.00 C ATOM 450 CD1 ILE A 100 -2.064 9.374 0.116 1.00 0.00 C ATOM 0 H ILE A 100 -0.444 12.481 -1.466 1.00 0.00 H new ATOM 0 HA ILE A 100 1.194 10.239 -2.464 1.00 0.00 H new ATOM 0 HB ILE A 100 -1.840 10.332 -2.215 1.00 0.00 H new ATOM 0 HG12 ILE A 100 -0.326 8.369 -0.607 1.00 0.00 H new ATOM 0 HG13 ILE A 100 -0.050 10.033 -0.131 1.00 0.00 H new ATOM 0 HG21 ILE A 100 -1.693 7.927 -2.743 1.00 0.00 H new ATOM 0 HG22 ILE A 100 -1.025 8.930 -4.053 1.00 0.00 H new ATOM 0 HG23 ILE A 100 0.069 8.081 -2.935 1.00 0.00 H new ATOM 0 HD11 ILE A 100 -1.893 9.052 1.143 1.00 0.00 H new ATOM 0 HD12 ILE A 100 -2.482 10.381 0.116 1.00 0.00 H new ATOM 0 HD13 ILE A 100 -2.763 8.691 -0.367 1.00 0.00 H new ATOM 462 N GLY A 101 0.449 10.585 -4.885 1.00 0.00 N ATOM 463 CA GLY A 101 0.261 11.007 -6.262 1.00 0.00 C ATOM 464 C GLY A 101 0.595 9.913 -7.255 1.00 0.00 C ATOM 465 O GLY A 101 1.166 8.885 -6.889 1.00 0.00 O ATOM 0 H GLY A 101 0.946 9.702 -4.772 1.00 0.00 H new ATOM 0 HA2 GLY A 101 -0.773 11.319 -6.405 1.00 0.00 H new ATOM 0 HA3 GLY A 101 0.887 11.877 -6.461 1.00 0.00 H new ATOM 469 N GLU A 102 0.240 10.133 -8.517 1.00 0.00 N ATOM 470 CA GLU A 102 0.505 9.157 -9.567 1.00 0.00 C ATOM 471 C GLU A 102 2.002 8.906 -9.710 1.00 0.00 C ATOM 472 O GLU A 102 2.429 7.791 -10.009 1.00 0.00 O ATOM 473 CB GLU A 102 -0.073 9.639 -10.900 1.00 0.00 C ATOM 474 CG GLU A 102 0.513 10.959 -11.374 1.00 0.00 C ATOM 475 CD GLU A 102 0.092 11.310 -12.787 1.00 0.00 C ATOM 476 OE1 GLU A 102 0.044 10.395 -13.636 1.00 0.00 O ATOM 477 OE2 GLU A 102 -0.190 12.499 -13.045 1.00 0.00 O ATOM 0 H GLU A 102 -0.232 10.979 -8.837 1.00 0.00 H new ATOM 0 HA GLU A 102 0.022 8.220 -9.288 1.00 0.00 H new ATOM 0 HB2 GLU A 102 0.105 8.878 -11.660 1.00 0.00 H new ATOM 0 HB3 GLU A 102 -1.153 9.745 -10.801 1.00 0.00 H new ATOM 0 HG2 GLU A 102 0.201 11.755 -10.698 1.00 0.00 H new ATOM 0 HG3 GLU A 102 1.601 10.908 -11.325 1.00 0.00 H new ATOM 484 N ASP A 103 2.794 9.950 -9.492 1.00 0.00 N ATOM 485 CA ASP A 103 4.245 9.842 -9.598 1.00 0.00 C ATOM 486 C ASP A 103 4.792 8.861 -8.565 1.00 0.00 C ATOM 487 O ASP A 103 5.778 8.168 -8.814 1.00 0.00 O ATOM 488 CB ASP A 103 4.895 11.214 -9.409 1.00 0.00 C ATOM 489 CG ASP A 103 4.779 12.083 -10.645 1.00 0.00 C ATOM 490 OD1 ASP A 103 3.643 12.467 -10.997 1.00 0.00 O ATOM 491 OD2 ASP A 103 5.822 12.381 -11.263 1.00 0.00 O ATOM 0 H ASP A 103 2.457 10.879 -9.241 1.00 0.00 H new ATOM 0 HA ASP A 103 4.486 9.468 -10.593 1.00 0.00 H new ATOM 0 HB2 ASP A 103 4.427 11.722 -8.566 1.00 0.00 H new ATOM 0 HB3 ASP A 103 5.948 11.083 -9.158 1.00 0.00 H new ATOM 496 N GLU A 104 4.142 8.805 -7.407 1.00 0.00 N ATOM 497 CA GLU A 104 4.562 7.908 -6.336 1.00 0.00 C ATOM 498 C GLU A 104 4.229 6.460 -6.681 1.00 0.00 C ATOM 499 O GLU A 104 4.944 5.539 -6.287 1.00 0.00 O ATOM 500 CB GLU A 104 3.888 8.304 -5.020 1.00 0.00 C ATOM 501 CG GLU A 104 4.873 8.631 -3.909 1.00 0.00 C ATOM 502 CD GLU A 104 5.466 10.019 -4.047 1.00 0.00 C ATOM 503 OE1 GLU A 104 4.740 10.933 -4.493 1.00 0.00 O ATOM 504 OE2 GLU A 104 6.656 10.192 -3.708 1.00 0.00 O ATOM 0 H GLU A 104 3.322 9.370 -7.186 1.00 0.00 H new ATOM 0 HA GLU A 104 5.642 7.994 -6.221 1.00 0.00 H new ATOM 0 HB2 GLU A 104 3.249 9.169 -5.194 1.00 0.00 H new ATOM 0 HB3 GLU A 104 3.241 7.490 -4.693 1.00 0.00 H new ATOM 0 HG2 GLU A 104 4.369 8.549 -2.946 1.00 0.00 H new ATOM 0 HG3 GLU A 104 5.676 7.894 -3.912 1.00 0.00 H new ATOM 511 N THR A 105 3.142 6.268 -7.420 1.00 0.00 N ATOM 512 CA THR A 105 2.715 4.931 -7.819 1.00 0.00 C ATOM 513 C THR A 105 3.680 4.333 -8.837 1.00 0.00 C ATOM 514 O THR A 105 3.925 3.126 -8.840 1.00 0.00 O ATOM 515 CB THR A 105 1.303 4.977 -8.403 1.00 0.00 C ATOM 516 OG1 THR A 105 0.603 6.117 -7.937 1.00 0.00 O ATOM 517 CG2 THR A 105 0.473 3.758 -8.064 1.00 0.00 C ATOM 0 H THR A 105 2.540 7.020 -7.755 1.00 0.00 H new ATOM 0 HA THR A 105 2.713 4.298 -6.932 1.00 0.00 H new ATOM 0 HB THR A 105 1.441 5.013 -9.484 1.00 0.00 H new ATOM 0 HG1 THR A 105 -0.297 6.129 -8.324 1.00 0.00 H new ATOM 0 HG21 THR A 105 -0.517 3.856 -8.510 1.00 0.00 H new ATOM 0 HG22 THR A 105 0.960 2.865 -8.456 1.00 0.00 H new ATOM 0 HG23 THR A 105 0.377 3.673 -6.982 1.00 0.00 H new ATOM 525 N THR A 106 4.225 5.185 -9.697 1.00 0.00 N ATOM 526 CA THR A 106 5.166 4.741 -10.721 1.00 0.00 C ATOM 527 C THR A 106 6.503 4.362 -10.099 1.00 0.00 C ATOM 528 O THR A 106 7.150 3.406 -10.527 1.00 0.00 O ATOM 529 CB THR A 106 5.367 5.836 -11.769 1.00 0.00 C ATOM 530 OG1 THR A 106 4.137 6.465 -12.082 1.00 0.00 O ATOM 531 CG2 THR A 106 5.964 5.324 -13.062 1.00 0.00 C ATOM 0 H THR A 106 4.032 6.187 -9.707 1.00 0.00 H new ATOM 0 HA THR A 106 4.749 3.859 -11.206 1.00 0.00 H new ATOM 0 HB THR A 106 6.066 6.541 -11.319 1.00 0.00 H new ATOM 0 HG1 THR A 106 4.288 7.163 -12.753 1.00 0.00 H new ATOM 0 HG21 THR A 106 6.080 6.151 -13.762 1.00 0.00 H new ATOM 0 HG22 THR A 106 6.938 4.879 -12.862 1.00 0.00 H new ATOM 0 HG23 THR A 106 5.304 4.573 -13.495 1.00 0.00 H new ATOM 539 N TYR A 107 6.912 5.118 -9.087 1.00 0.00 N ATOM 540 CA TYR A 107 8.172 4.859 -8.402 1.00 0.00 C ATOM 541 C TYR A 107 8.105 3.553 -7.618 1.00 0.00 C ATOM 542 O TYR A 107 9.098 2.837 -7.499 1.00 0.00 O ATOM 543 CB TYR A 107 8.514 6.018 -7.463 1.00 0.00 C ATOM 544 CG TYR A 107 9.968 6.429 -7.511 1.00 0.00 C ATOM 545 CD1 TYR A 107 10.909 5.817 -6.691 1.00 0.00 C ATOM 546 CD2 TYR A 107 10.399 7.428 -8.374 1.00 0.00 C ATOM 547 CE1 TYR A 107 12.240 6.190 -6.733 1.00 0.00 C ATOM 548 CE2 TYR A 107 11.728 7.806 -8.422 1.00 0.00 C ATOM 549 CZ TYR A 107 12.643 7.185 -7.599 1.00 0.00 C ATOM 550 OH TYR A 107 13.967 7.559 -7.643 1.00 0.00 O ATOM 0 H TYR A 107 6.390 5.915 -8.723 1.00 0.00 H new ATOM 0 HA TYR A 107 8.956 4.769 -9.154 1.00 0.00 H new ATOM 0 HB2 TYR A 107 7.894 6.877 -7.719 1.00 0.00 H new ATOM 0 HB3 TYR A 107 8.259 5.734 -6.442 1.00 0.00 H new ATOM 0 HD1 TYR A 107 10.596 5.039 -6.011 1.00 0.00 H new ATOM 0 HD2 TYR A 107 9.684 7.918 -9.018 1.00 0.00 H new ATOM 0 HE1 TYR A 107 12.960 5.705 -6.091 1.00 0.00 H new ATOM 0 HE2 TYR A 107 12.047 8.583 -9.100 1.00 0.00 H new ATOM 0 HH TYR A 107 14.084 8.271 -8.306 1.00 0.00 H new ATOM 560 N LEU A 108 6.925 3.251 -7.088 1.00 0.00 N ATOM 561 CA LEU A 108 6.724 2.031 -6.316 1.00 0.00 C ATOM 562 C LEU A 108 6.796 0.802 -7.217 1.00 0.00 C ATOM 563 O LEU A 108 7.417 -0.202 -6.868 1.00 0.00 O ATOM 564 CB LEU A 108 5.373 2.074 -5.597 1.00 0.00 C ATOM 565 CG LEU A 108 5.413 1.671 -4.121 1.00 0.00 C ATOM 566 CD1 LEU A 108 5.590 2.896 -3.238 1.00 0.00 C ATOM 567 CD2 LEU A 108 4.148 0.916 -3.740 1.00 0.00 C ATOM 0 H LEU A 108 6.093 3.834 -7.179 1.00 0.00 H new ATOM 0 HA LEU A 108 7.519 1.963 -5.574 1.00 0.00 H new ATOM 0 HB2 LEU A 108 4.971 3.084 -5.672 1.00 0.00 H new ATOM 0 HB3 LEU A 108 4.679 1.415 -6.119 1.00 0.00 H new ATOM 0 HG LEU A 108 6.267 1.011 -3.968 1.00 0.00 H new ATOM 0 HD11 LEU A 108 5.616 2.590 -2.192 1.00 0.00 H new ATOM 0 HD12 LEU A 108 6.524 3.397 -3.493 1.00 0.00 H new ATOM 0 HD13 LEU A 108 4.757 3.581 -3.395 1.00 0.00 H new ATOM 0 HD21 LEU A 108 4.194 0.637 -2.687 1.00 0.00 H new ATOM 0 HD22 LEU A 108 3.279 1.552 -3.910 1.00 0.00 H new ATOM 0 HD23 LEU A 108 4.063 0.017 -4.350 1.00 0.00 H new ATOM 579 N LYS A 109 6.158 0.891 -8.377 1.00 0.00 N ATOM 580 CA LYS A 109 6.145 -0.210 -9.332 1.00 0.00 C ATOM 581 C LYS A 109 7.552 -0.496 -9.853 1.00 0.00 C ATOM 582 O LYS A 109 7.856 -1.616 -10.262 1.00 0.00 O ATOM 583 CB LYS A 109 5.209 0.112 -10.499 1.00 0.00 C ATOM 584 CG LYS A 109 4.199 -0.988 -10.787 1.00 0.00 C ATOM 585 CD LYS A 109 2.781 -0.442 -10.855 1.00 0.00 C ATOM 586 CE LYS A 109 2.303 0.037 -9.494 1.00 0.00 C ATOM 587 NZ LYS A 109 0.825 0.215 -9.453 1.00 0.00 N ATOM 0 H LYS A 109 5.641 1.717 -8.680 1.00 0.00 H new ATOM 0 HA LYS A 109 5.781 -1.100 -8.819 1.00 0.00 H new ATOM 0 HB2 LYS A 109 4.675 1.037 -10.282 1.00 0.00 H new ATOM 0 HB3 LYS A 109 5.805 0.291 -11.394 1.00 0.00 H new ATOM 0 HG2 LYS A 109 4.448 -1.474 -11.730 1.00 0.00 H new ATOM 0 HG3 LYS A 109 4.259 -1.750 -10.010 1.00 0.00 H new ATOM 0 HD2 LYS A 109 2.741 0.383 -11.567 1.00 0.00 H new ATOM 0 HD3 LYS A 109 2.109 -1.216 -11.226 1.00 0.00 H new ATOM 0 HE2 LYS A 109 2.603 -0.681 -8.731 1.00 0.00 H new ATOM 0 HE3 LYS A 109 2.789 0.982 -9.251 1.00 0.00 H new ATOM 0 HZ1 LYS A 109 0.541 0.542 -8.508 1.00 0.00 H new ATOM 0 HZ2 LYS A 109 0.540 0.919 -10.163 1.00 0.00 H new ATOM 0 HZ3 LYS A 109 0.360 -0.692 -9.659 1.00 0.00 H new ATOM 601 N ASN A 110 8.406 0.523 -9.836 1.00 0.00 N ATOM 602 CA ASN A 110 9.778 0.377 -10.308 1.00 0.00 C ATOM 603 C ASN A 110 10.678 -0.191 -9.213 1.00 0.00 C ATOM 604 O ASN A 110 11.686 -0.836 -9.498 1.00 0.00 O ATOM 605 CB ASN A 110 10.321 1.726 -10.784 1.00 0.00 C ATOM 606 CG ASN A 110 10.492 1.783 -12.290 1.00 0.00 C ATOM 607 OD1 ASN A 110 10.717 0.760 -12.938 1.00 0.00 O ATOM 608 ND2 ASN A 110 10.383 2.979 -12.853 1.00 0.00 N ATOM 0 H ASN A 110 8.172 1.458 -9.501 1.00 0.00 H new ATOM 0 HA ASN A 110 9.774 -0.322 -11.144 1.00 0.00 H new ATOM 0 HB2 ASN A 110 9.643 2.519 -10.468 1.00 0.00 H new ATOM 0 HB3 ASN A 110 11.281 1.917 -10.305 1.00 0.00 H new ATOM 0 HD21 ASN A 110 10.486 3.079 -13.863 1.00 0.00 H new ATOM 0 HD22 ASN A 110 10.196 3.799 -12.276 1.00 0.00 H new ATOM 615 N SER A 111 10.310 0.054 -7.958 1.00 0.00 N ATOM 616 CA SER A 111 11.089 -0.433 -6.825 1.00 0.00 C ATOM 617 C SER A 111 10.281 -1.423 -5.987 1.00 0.00 C ATOM 618 O SER A 111 10.254 -1.332 -4.760 1.00 0.00 O ATOM 619 CB SER A 111 11.546 0.739 -5.955 1.00 0.00 C ATOM 620 OG SER A 111 12.804 0.474 -5.360 1.00 0.00 O ATOM 0 H SER A 111 9.479 0.586 -7.701 1.00 0.00 H new ATOM 0 HA SER A 111 11.965 -0.951 -7.215 1.00 0.00 H new ATOM 0 HB2 SER A 111 11.610 1.642 -6.562 1.00 0.00 H new ATOM 0 HB3 SER A 111 10.806 0.929 -5.178 1.00 0.00 H new ATOM 0 HG SER A 111 12.701 -0.216 -4.671 1.00 0.00 H new ATOM 626 N VAL A 112 9.628 -2.365 -6.657 1.00 0.00 N ATOM 627 CA VAL A 112 8.823 -3.371 -5.971 1.00 0.00 C ATOM 628 C VAL A 112 9.243 -4.781 -6.373 1.00 0.00 C ATOM 629 O VAL A 112 9.703 -5.008 -7.492 1.00 0.00 O ATOM 630 CB VAL A 112 7.321 -3.186 -6.265 1.00 0.00 C ATOM 631 CG1 VAL A 112 7.044 -3.319 -7.756 1.00 0.00 C ATOM 632 CG2 VAL A 112 6.489 -4.181 -5.470 1.00 0.00 C ATOM 0 H VAL A 112 9.639 -2.454 -7.673 1.00 0.00 H new ATOM 0 HA VAL A 112 8.993 -3.238 -4.903 1.00 0.00 H new ATOM 0 HB VAL A 112 7.035 -2.181 -5.955 1.00 0.00 H new ATOM 0 HG11 VAL A 112 5.978 -3.185 -7.941 1.00 0.00 H new ATOM 0 HG12 VAL A 112 7.605 -2.559 -8.300 1.00 0.00 H new ATOM 0 HG13 VAL A 112 7.350 -4.308 -8.096 1.00 0.00 H new ATOM 0 HG21 VAL A 112 5.433 -4.032 -5.693 1.00 0.00 H new ATOM 0 HG22 VAL A 112 6.778 -5.196 -5.742 1.00 0.00 H new ATOM 0 HG23 VAL A 112 6.660 -4.029 -4.404 1.00 0.00 H new ATOM 642 N CYS A 113 9.082 -5.727 -5.451 1.00 0.00 N ATOM 643 CA CYS A 113 9.444 -7.117 -5.709 1.00 0.00 C ATOM 644 C CYS A 113 8.258 -7.885 -6.288 1.00 0.00 C ATOM 645 O CYS A 113 7.899 -8.957 -5.800 1.00 0.00 O ATOM 646 CB CYS A 113 9.930 -7.784 -4.419 1.00 0.00 C ATOM 647 SG CYS A 113 11.743 -7.879 -4.268 1.00 0.00 S ATOM 0 H CYS A 113 8.703 -5.556 -4.519 1.00 0.00 H new ATOM 0 HA CYS A 113 10.252 -7.133 -6.440 1.00 0.00 H new ATOM 0 HB2 CYS A 113 9.534 -7.233 -3.566 1.00 0.00 H new ATOM 0 HB3 CYS A 113 9.518 -8.792 -4.367 1.00 0.00 H new ATOM 652 N ALA A 114 7.654 -7.329 -7.332 1.00 0.00 N ATOM 653 CA ALA A 114 6.509 -7.962 -7.978 1.00 0.00 C ATOM 654 C ALA A 114 6.931 -9.210 -8.744 1.00 0.00 C ATOM 655 O ALA A 114 7.475 -9.121 -9.845 1.00 0.00 O ATOM 656 CB ALA A 114 5.817 -6.978 -8.908 1.00 0.00 C ATOM 0 H ALA A 114 7.937 -6.442 -7.749 1.00 0.00 H new ATOM 0 HA ALA A 114 5.807 -8.265 -7.201 1.00 0.00 H new ATOM 0 HB1 ALA A 114 4.965 -7.464 -9.383 1.00 0.00 H new ATOM 0 HB2 ALA A 114 5.471 -6.118 -8.335 1.00 0.00 H new ATOM 0 HB3 ALA A 114 6.518 -6.646 -9.674 1.00 0.00 H new ATOM 710 N ASN A 119 2.934 -8.457 -2.712 1.00 0.00 N ATOM 711 CA ASN A 119 3.595 -7.474 -1.867 1.00 0.00 C ATOM 712 C ASN A 119 5.101 -7.444 -2.156 1.00 0.00 C ATOM 713 O ASN A 119 5.509 -7.507 -3.315 1.00 0.00 O ATOM 714 CB ASN A 119 3.318 -7.790 -0.393 1.00 0.00 C ATOM 715 CG ASN A 119 3.918 -9.114 0.039 1.00 0.00 C ATOM 716 OD1 ASN A 119 5.027 -9.161 0.574 1.00 0.00 O ATOM 717 ND2 ASN A 119 3.188 -10.198 -0.192 1.00 0.00 N ATOM 0 HA ASN A 119 3.197 -6.484 -2.088 1.00 0.00 H new ATOM 0 HB2 ASN A 119 3.722 -6.991 0.229 1.00 0.00 H new ATOM 0 HB3 ASN A 119 2.241 -7.811 -0.225 1.00 0.00 H new ATOM 0 HD21 ASN A 119 3.540 -11.117 0.076 1.00 0.00 H new ATOM 0 HD22 ASN A 119 2.275 -10.112 -0.638 1.00 0.00 H new ATOM 724 N SER A 120 5.923 -7.345 -1.112 1.00 0.00 N ATOM 725 CA SER A 120 7.372 -7.304 -1.283 1.00 0.00 C ATOM 726 C SER A 120 7.799 -6.027 -1.996 1.00 0.00 C ATOM 727 O SER A 120 7.119 -5.555 -2.906 1.00 0.00 O ATOM 728 CB SER A 120 7.853 -8.528 -2.066 1.00 0.00 C ATOM 729 OG SER A 120 9.161 -8.905 -1.672 1.00 0.00 O ATOM 0 H SER A 120 5.610 -7.292 -0.143 1.00 0.00 H new ATOM 0 HA SER A 120 7.829 -7.316 -0.293 1.00 0.00 H new ATOM 0 HB2 SER A 120 7.167 -9.360 -1.904 1.00 0.00 H new ATOM 0 HB3 SER A 120 7.841 -8.308 -3.134 1.00 0.00 H new ATOM 0 HG SER A 120 9.444 -9.690 -2.186 1.00 0.00 H new ATOM 735 N VAL A 121 8.929 -5.468 -1.575 1.00 0.00 N ATOM 736 CA VAL A 121 9.445 -4.241 -2.172 1.00 0.00 C ATOM 737 C VAL A 121 10.960 -4.304 -2.340 1.00 0.00 C ATOM 738 O VAL A 121 11.636 -5.087 -1.672 1.00 0.00 O ATOM 739 CB VAL A 121 9.085 -3.006 -1.322 1.00 0.00 C ATOM 740 CG1 VAL A 121 9.377 -1.726 -2.089 1.00 0.00 C ATOM 741 CG2 VAL A 121 7.627 -3.057 -0.891 1.00 0.00 C ATOM 0 H VAL A 121 9.505 -5.845 -0.823 1.00 0.00 H new ATOM 0 HA VAL A 121 8.977 -4.147 -3.152 1.00 0.00 H new ATOM 0 HB VAL A 121 9.704 -3.014 -0.425 1.00 0.00 H new ATOM 0 HG11 VAL A 121 9.117 -0.865 -1.473 1.00 0.00 H new ATOM 0 HG12 VAL A 121 10.437 -1.686 -2.339 1.00 0.00 H new ATOM 0 HG13 VAL A 121 8.787 -1.708 -3.005 1.00 0.00 H new ATOM 0 HG21 VAL A 121 7.394 -2.177 -0.292 1.00 0.00 H new ATOM 0 HG22 VAL A 121 6.987 -3.076 -1.773 1.00 0.00 H new ATOM 0 HG23 VAL A 121 7.454 -3.955 -0.298 1.00 0.00 H new ATOM 751 N CYS A 122 11.488 -3.471 -3.232 1.00 0.00 N ATOM 752 CA CYS A 122 12.924 -3.430 -3.483 1.00 0.00 C ATOM 753 C CYS A 122 13.520 -2.114 -2.998 1.00 0.00 C ATOM 754 O CYS A 122 13.084 -1.036 -3.403 1.00 0.00 O ATOM 755 CB CYS A 122 13.211 -3.616 -4.975 1.00 0.00 C ATOM 756 SG CYS A 122 13.573 -5.337 -5.455 1.00 0.00 S ATOM 0 H CYS A 122 10.943 -2.816 -3.792 1.00 0.00 H new ATOM 0 HA CYS A 122 13.388 -4.246 -2.929 1.00 0.00 H new ATOM 0 HB2 CYS A 122 12.352 -3.264 -5.546 1.00 0.00 H new ATOM 0 HB3 CYS A 122 14.057 -2.987 -5.252 1.00 0.00 H new ATOM 761 N CYS A 123 14.518 -2.211 -2.127 1.00 0.00 N ATOM 762 CA CYS A 123 15.176 -1.030 -1.582 1.00 0.00 C ATOM 763 C CYS A 123 16.693 -1.172 -1.656 1.00 0.00 C ATOM 764 O CYS A 123 17.271 -2.082 -1.062 1.00 0.00 O ATOM 765 CB CYS A 123 14.742 -0.807 -0.133 1.00 0.00 C ATOM 766 SG CYS A 123 12.993 -0.331 0.056 1.00 0.00 S ATOM 0 H CYS A 123 14.889 -3.097 -1.783 1.00 0.00 H new ATOM 0 HA CYS A 123 14.881 -0.168 -2.180 1.00 0.00 H new ATOM 0 HB2 CYS A 123 14.922 -1.721 0.433 1.00 0.00 H new ATOM 0 HB3 CYS A 123 15.368 -0.031 0.307 1.00 0.00 H new ATOM 771 N GLY A 124 17.333 -0.265 -2.389 1.00 0.00 N ATOM 772 CA GLY A 124 18.777 -0.308 -2.527 1.00 0.00 C ATOM 773 C GLY A 124 19.455 0.902 -1.917 1.00 0.00 C ATOM 774 O GLY A 124 19.172 2.033 -2.370 1.00 0.00 O ATOM 775 OXT GLY A 124 20.268 0.723 -0.987 1.00 0.00 O ATOM 0 H GLY A 124 16.877 0.498 -2.889 1.00 0.00 H new ATOM 0 HA2 GLY A 124 19.157 -1.212 -2.051 1.00 0.00 H new ATOM 0 HA3 GLY A 124 19.036 -0.371 -3.584 1.00 0.00 H new