USER MOD reduce.3.24.130724 H: found=0, std=0, add=381, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 378 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 51 CYS SG : rot 33:sc= -0.311! USER MOD Set 1.2: A 53 THR OG1 : rot -0:sc= 0.39 USER MOD Single : A 1 MET CE :methyl -178:sc= -0.721 (180deg=-0.724) USER MOD Single : A 1 MET N :NH3+ -177:sc= -1.23 (180deg=-1.25) USER MOD Single : A 2 LYS NZ :NH3+ 175:sc= -6.7! (180deg=-6.95!) USER MOD Single : A 10 CYS SG : rot 69:sc= -1.01 USER MOD Single : A 13 CYS SG : rot 180:sc= -1.19! USER MOD Single : A 16 CYS SG : rot 98:sc= 0.498 USER MOD Single : A 18 ASN : amide:sc= -13.1! C(o=-13!,f=-12!) USER MOD Single : A 25 GLN : amide:sc= -3.19! C(o=-3.2!,f=-2.5!) USER MOD Single : A 31 LYS NZ :NH3+ -151:sc= -0.0253 (180deg=-0.328) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 GLN : amide:sc= -3.94! C(o=-3.9!,f=-5.1!) USER MOD Single : A 39 THR OG1 : rot -120:sc= -3.55! USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 20.493 7.183 11.252 1.00 0.00 N ATOM 2 CA MET A 1 19.721 6.336 12.210 1.00 0.00 C ATOM 3 C MET A 1 18.328 6.087 11.659 1.00 0.00 C ATOM 4 O MET A 1 17.409 6.847 11.886 1.00 0.00 O ATOM 5 CB MET A 1 19.598 7.029 13.557 1.00 0.00 C ATOM 6 CG MET A 1 20.012 8.501 13.459 1.00 0.00 C ATOM 7 SD MET A 1 20.274 9.163 15.124 1.00 0.00 S ATOM 8 CE MET A 1 18.531 9.270 15.600 1.00 0.00 C ATOM 0 H1 MET A 1 21.463 7.311 11.605 1.00 0.00 H new ATOM 0 H2 MET A 1 20.522 6.718 10.322 1.00 0.00 H new ATOM 0 H3 MET A 1 20.033 8.111 11.160 1.00 0.00 H new ATOM 0 HA MET A 1 20.250 5.392 12.340 1.00 0.00 H new ATOM 0 HB2 MET A 1 18.570 6.960 13.913 1.00 0.00 H new ATOM 0 HB3 MET A 1 20.224 6.520 14.290 1.00 0.00 H new ATOM 0 HG2 MET A 1 20.924 8.595 12.870 1.00 0.00 H new ATOM 0 HG3 MET A 1 19.240 9.074 12.945 1.00 0.00 H new ATOM 0 HE1 MET A 1 18.452 9.696 16.600 1.00 0.00 H new ATOM 0 HE2 MET A 1 17.999 9.906 14.892 1.00 0.00 H new ATOM 0 HE3 MET A 1 18.090 8.273 15.594 1.00 0.00 H new ATOM 20 N LYS A 2 18.190 5.077 10.874 1.00 0.00 N ATOM 21 CA LYS A 2 16.881 4.834 10.222 1.00 0.00 C ATOM 22 C LYS A 2 16.805 3.426 9.624 1.00 0.00 C ATOM 23 O LYS A 2 17.805 2.846 9.249 1.00 0.00 O ATOM 24 CB LYS A 2 16.808 5.823 9.097 1.00 0.00 C ATOM 25 CG LYS A 2 15.639 6.766 9.324 1.00 0.00 C ATOM 26 CD LYS A 2 16.102 8.195 9.036 1.00 0.00 C ATOM 27 CE LYS A 2 16.997 8.694 10.177 1.00 0.00 C ATOM 28 NZ LYS A 2 17.320 10.133 9.965 1.00 0.00 N ATOM 0 H LYS A 2 18.923 4.404 10.650 1.00 0.00 H new ATOM 0 HA LYS A 2 16.071 4.933 10.945 1.00 0.00 H new ATOM 0 HB2 LYS A 2 17.738 6.388 9.035 1.00 0.00 H new ATOM 0 HB3 LYS A 2 16.689 5.301 8.148 1.00 0.00 H new ATOM 0 HG2 LYS A 2 14.806 6.500 8.673 1.00 0.00 H new ATOM 0 HG3 LYS A 2 15.280 6.684 10.350 1.00 0.00 H new ATOM 0 HD2 LYS A 2 16.648 8.226 8.093 1.00 0.00 H new ATOM 0 HD3 LYS A 2 15.239 8.851 8.926 1.00 0.00 H new ATOM 0 HE2 LYS A 2 16.492 8.561 11.134 1.00 0.00 H new ATOM 0 HE3 LYS A 2 17.914 8.107 10.217 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 17.856 10.492 10.781 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 17.892 10.237 9.103 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 16.438 10.675 9.863 1.00 0.00 H new ATOM 42 N VAL A 3 15.640 2.864 9.558 1.00 0.00 N ATOM 43 CA VAL A 3 15.492 1.492 9.020 1.00 0.00 C ATOM 44 C VAL A 3 14.067 1.329 8.522 1.00 0.00 C ATOM 45 O VAL A 3 13.809 0.802 7.458 1.00 0.00 O ATOM 46 CB VAL A 3 15.766 0.474 10.142 1.00 0.00 C ATOM 47 CG1 VAL A 3 14.501 0.205 10.969 1.00 0.00 C ATOM 48 CG2 VAL A 3 16.240 -0.839 9.513 1.00 0.00 C ATOM 0 H VAL A 3 14.770 3.303 9.858 1.00 0.00 H new ATOM 0 HA VAL A 3 16.196 1.324 8.205 1.00 0.00 H new ATOM 0 HB VAL A 3 16.529 0.883 10.804 1.00 0.00 H new ATOM 0 HG11 VAL A 3 14.726 -0.518 11.753 1.00 0.00 H new ATOM 0 HG12 VAL A 3 14.157 1.135 11.421 1.00 0.00 H new ATOM 0 HG13 VAL A 3 13.721 -0.194 10.321 1.00 0.00 H new ATOM 0 HG21 VAL A 3 16.437 -1.568 10.299 1.00 0.00 H new ATOM 0 HG22 VAL A 3 15.467 -1.223 8.847 1.00 0.00 H new ATOM 0 HG23 VAL A 3 17.153 -0.661 8.945 1.00 0.00 H new ATOM 58 N ARG A 4 13.135 1.781 9.318 1.00 0.00 N ATOM 59 CA ARG A 4 11.702 1.659 8.928 1.00 0.00 C ATOM 60 C ARG A 4 10.996 3.004 9.105 1.00 0.00 C ATOM 61 O ARG A 4 11.521 3.922 9.707 1.00 0.00 O ATOM 62 CB ARG A 4 11.020 0.605 9.805 1.00 0.00 C ATOM 63 CG ARG A 4 10.978 1.087 11.256 1.00 0.00 C ATOM 64 CD ARG A 4 9.757 0.488 11.956 1.00 0.00 C ATOM 65 NE ARG A 4 10.206 -0.459 13.015 1.00 0.00 N ATOM 66 CZ ARG A 4 11.210 -1.261 12.789 1.00 0.00 C ATOM 67 NH1 ARG A 4 11.362 -1.801 11.610 1.00 0.00 N ATOM 68 NH2 ARG A 4 12.062 -1.523 13.741 1.00 0.00 N ATOM 0 H ARG A 4 13.304 2.228 10.219 1.00 0.00 H new ATOM 0 HA ARG A 4 11.642 1.358 7.882 1.00 0.00 H new ATOM 0 HB2 ARG A 4 10.008 0.418 9.445 1.00 0.00 H new ATOM 0 HB3 ARG A 4 11.560 -0.339 9.741 1.00 0.00 H new ATOM 0 HG2 ARG A 4 11.890 0.792 11.775 1.00 0.00 H new ATOM 0 HG3 ARG A 4 10.931 2.176 11.288 1.00 0.00 H new ATOM 0 HD2 ARG A 4 9.151 1.281 12.395 1.00 0.00 H new ATOM 0 HD3 ARG A 4 9.128 -0.031 11.233 1.00 0.00 H new ATOM 0 HE ARG A 4 9.729 -0.480 13.916 1.00 0.00 H new ATOM 0 HH11 ARG A 4 10.696 -1.596 10.865 1.00 0.00 H new ATOM 0 HH12 ARG A 4 12.147 -2.428 11.434 1.00 0.00 H new ATOM 0 HH21 ARG A 4 11.943 -1.101 14.662 1.00 0.00 H new ATOM 0 HH22 ARG A 4 12.847 -2.150 13.565 1.00 0.00 H new ATOM 82 N VAL A 5 9.807 3.124 8.581 1.00 0.00 N ATOM 83 CA VAL A 5 9.057 4.404 8.707 1.00 0.00 C ATOM 84 C VAL A 5 7.908 4.236 9.702 1.00 0.00 C ATOM 85 O VAL A 5 7.122 3.314 9.607 1.00 0.00 O ATOM 86 CB VAL A 5 8.481 4.785 7.343 1.00 0.00 C ATOM 87 CG1 VAL A 5 7.859 6.177 7.428 1.00 0.00 C ATOM 88 CG2 VAL A 5 9.598 4.788 6.298 1.00 0.00 C ATOM 0 H VAL A 5 9.322 2.387 8.069 1.00 0.00 H new ATOM 0 HA VAL A 5 9.732 5.183 9.060 1.00 0.00 H new ATOM 0 HB VAL A 5 7.719 4.061 7.055 1.00 0.00 H new ATOM 0 HG11 VAL A 5 7.447 6.452 6.457 1.00 0.00 H new ATOM 0 HG12 VAL A 5 7.063 6.175 8.172 1.00 0.00 H new ATOM 0 HG13 VAL A 5 8.622 6.900 7.716 1.00 0.00 H new ATOM 0 HG21 VAL A 5 9.186 5.060 5.326 1.00 0.00 H new ATOM 0 HG22 VAL A 5 10.362 5.511 6.584 1.00 0.00 H new ATOM 0 HG23 VAL A 5 10.043 3.795 6.239 1.00 0.00 H new ATOM 98 N ASP A 6 7.794 5.126 10.650 1.00 0.00 N ATOM 99 CA ASP A 6 6.687 5.019 11.636 1.00 0.00 C ATOM 100 C ASP A 6 5.494 5.831 11.129 1.00 0.00 C ATOM 101 O ASP A 6 5.496 7.045 11.167 1.00 0.00 O ATOM 102 CB ASP A 6 7.151 5.578 12.980 1.00 0.00 C ATOM 103 CG ASP A 6 6.315 4.969 14.106 1.00 0.00 C ATOM 104 OD1 ASP A 6 5.411 4.209 13.802 1.00 0.00 O ATOM 105 OD2 ASP A 6 6.594 5.273 15.255 1.00 0.00 O ATOM 0 H ASP A 6 8.420 5.921 10.782 1.00 0.00 H new ATOM 0 HA ASP A 6 6.398 3.975 11.760 1.00 0.00 H new ATOM 0 HB2 ASP A 6 8.206 5.352 13.134 1.00 0.00 H new ATOM 0 HB3 ASP A 6 7.053 6.664 12.987 1.00 0.00 H new ATOM 110 N ALA A 7 4.479 5.171 10.647 1.00 0.00 N ATOM 111 CA ALA A 7 3.290 5.896 10.127 1.00 0.00 C ATOM 112 C ALA A 7 2.426 6.368 11.293 1.00 0.00 C ATOM 113 O ALA A 7 2.233 7.548 11.507 1.00 0.00 O ATOM 114 CB ALA A 7 2.475 4.940 9.263 1.00 0.00 C ATOM 0 H ALA A 7 4.423 4.154 10.591 1.00 0.00 H new ATOM 0 HA ALA A 7 3.612 6.757 9.542 1.00 0.00 H new ATOM 0 HB1 ALA A 7 1.599 5.458 8.874 1.00 0.00 H new ATOM 0 HB2 ALA A 7 3.087 4.589 8.432 1.00 0.00 H new ATOM 0 HB3 ALA A 7 2.156 4.089 9.864 1.00 0.00 H new ATOM 120 N ASP A 8 1.904 5.445 12.042 1.00 0.00 N ATOM 121 CA ASP A 8 1.044 5.805 13.198 1.00 0.00 C ATOM 122 C ASP A 8 1.705 6.928 13.993 1.00 0.00 C ATOM 123 O ASP A 8 1.052 7.680 14.689 1.00 0.00 O ATOM 124 CB ASP A 8 0.876 4.580 14.095 1.00 0.00 C ATOM 125 CG ASP A 8 2.201 3.817 14.169 1.00 0.00 C ATOM 126 OD1 ASP A 8 3.145 4.361 14.718 1.00 0.00 O ATOM 127 OD2 ASP A 8 2.248 2.703 13.676 1.00 0.00 O ATOM 0 H ASP A 8 2.038 4.444 11.902 1.00 0.00 H new ATOM 0 HA ASP A 8 0.069 6.138 12.842 1.00 0.00 H new ATOM 0 HB2 ASP A 8 0.564 4.887 15.093 1.00 0.00 H new ATOM 0 HB3 ASP A 8 0.092 3.932 13.702 1.00 0.00 H new ATOM 132 N ALA A 9 2.998 7.032 13.908 1.00 0.00 N ATOM 133 CA ALA A 9 3.712 8.087 14.670 1.00 0.00 C ATOM 134 C ALA A 9 3.738 9.402 13.880 1.00 0.00 C ATOM 135 O ALA A 9 3.335 10.437 14.375 1.00 0.00 O ATOM 136 CB ALA A 9 5.139 7.618 14.933 1.00 0.00 C ATOM 0 H ALA A 9 3.594 6.429 13.341 1.00 0.00 H new ATOM 0 HA ALA A 9 3.193 8.264 15.612 1.00 0.00 H new ATOM 0 HB1 ALA A 9 5.676 8.384 15.493 1.00 0.00 H new ATOM 0 HB2 ALA A 9 5.118 6.694 15.511 1.00 0.00 H new ATOM 0 HB3 ALA A 9 5.644 7.441 13.984 1.00 0.00 H new ATOM 142 N CYS A 10 4.221 9.383 12.665 1.00 0.00 N ATOM 143 CA CYS A 10 4.277 10.647 11.872 1.00 0.00 C ATOM 144 C CYS A 10 2.914 11.340 11.896 1.00 0.00 C ATOM 145 O CYS A 10 1.885 10.704 12.016 1.00 0.00 O ATOM 146 CB CYS A 10 4.676 10.345 10.427 1.00 0.00 C ATOM 147 SG CYS A 10 4.641 11.880 9.463 1.00 0.00 S ATOM 0 H CYS A 10 4.577 8.553 12.190 1.00 0.00 H new ATOM 0 HA CYS A 10 5.022 11.306 12.316 1.00 0.00 H new ATOM 0 HB2 CYS A 10 5.673 9.906 10.397 1.00 0.00 H new ATOM 0 HB3 CYS A 10 3.993 9.614 9.994 1.00 0.00 H new ATOM 0 HG CYS A 10 5.604 12.661 9.855 1.00 0.00 H new ATOM 152 N ILE A 11 2.896 12.644 11.785 1.00 0.00 N ATOM 153 CA ILE A 11 1.596 13.375 11.805 1.00 0.00 C ATOM 154 C ILE A 11 1.622 14.506 10.775 1.00 0.00 C ATOM 155 O ILE A 11 1.066 15.564 10.991 1.00 0.00 O ATOM 156 CB ILE A 11 1.364 13.963 13.199 1.00 0.00 C ATOM 157 CG1 ILE A 11 1.946 13.020 14.254 1.00 0.00 C ATOM 158 CG2 ILE A 11 -0.138 14.132 13.441 1.00 0.00 C ATOM 159 CD1 ILE A 11 1.967 13.724 15.611 1.00 0.00 C ATOM 0 H ILE A 11 3.723 13.231 11.682 1.00 0.00 H new ATOM 0 HA ILE A 11 0.790 12.683 11.560 1.00 0.00 H new ATOM 0 HB ILE A 11 1.854 14.934 13.268 1.00 0.00 H new ATOM 0 HG12 ILE A 11 1.348 12.110 14.313 1.00 0.00 H new ATOM 0 HG13 ILE A 11 2.955 12.720 13.972 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -0.302 14.551 14.434 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -0.554 14.804 12.691 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -0.629 13.162 13.371 1.00 0.00 H new ATOM 0 HD11 ILE A 11 2.382 13.052 16.363 1.00 0.00 H new ATOM 0 HD12 ILE A 11 2.583 14.621 15.546 1.00 0.00 H new ATOM 0 HD13 ILE A 11 0.951 14.001 15.893 1.00 0.00 H new ATOM 171 N GLY A 12 2.262 14.287 9.657 1.00 0.00 N ATOM 172 CA GLY A 12 2.330 15.344 8.605 1.00 0.00 C ATOM 173 C GLY A 12 2.539 16.708 9.261 1.00 0.00 C ATOM 174 O GLY A 12 1.670 17.557 9.234 1.00 0.00 O ATOM 0 H GLY A 12 2.743 13.418 9.426 1.00 0.00 H new ATOM 0 HA2 GLY A 12 3.147 15.132 7.915 1.00 0.00 H new ATOM 0 HA3 GLY A 12 1.411 15.348 8.019 1.00 0.00 H new ATOM 178 N CYS A 13 3.677 16.925 9.860 1.00 0.00 N ATOM 179 CA CYS A 13 3.920 18.233 10.523 1.00 0.00 C ATOM 180 C CYS A 13 4.854 19.092 9.663 1.00 0.00 C ATOM 181 O CYS A 13 4.604 20.259 9.437 1.00 0.00 O ATOM 182 CB CYS A 13 4.506 17.992 11.923 1.00 0.00 C ATOM 183 SG CYS A 13 6.299 17.760 11.845 1.00 0.00 S ATOM 0 H CYS A 13 4.445 16.256 9.918 1.00 0.00 H new ATOM 0 HA CYS A 13 2.980 18.774 10.632 1.00 0.00 H new ATOM 0 HB2 CYS A 13 4.273 18.838 12.569 1.00 0.00 H new ATOM 0 HB3 CYS A 13 4.041 17.113 12.369 1.00 0.00 H new ATOM 0 HG CYS A 13 6.763 17.561 13.043 1.00 0.00 H new ATOM 188 N GLY A 14 5.918 18.526 9.167 1.00 0.00 N ATOM 189 CA GLY A 14 6.846 19.312 8.310 1.00 0.00 C ATOM 190 C GLY A 14 8.138 19.628 9.064 1.00 0.00 C ATOM 191 O GLY A 14 8.611 20.747 9.055 1.00 0.00 O ATOM 0 H GLY A 14 6.185 17.553 9.318 1.00 0.00 H new ATOM 0 HA2 GLY A 14 7.075 18.751 7.404 1.00 0.00 H new ATOM 0 HA3 GLY A 14 6.365 20.239 7.998 1.00 0.00 H new ATOM 195 N VAL A 15 8.727 18.651 9.699 1.00 0.00 N ATOM 196 CA VAL A 15 10.007 18.905 10.432 1.00 0.00 C ATOM 197 C VAL A 15 11.149 18.091 9.784 1.00 0.00 C ATOM 198 O VAL A 15 12.273 18.108 10.245 1.00 0.00 O ATOM 199 CB VAL A 15 9.831 18.524 11.912 1.00 0.00 C ATOM 200 CG1 VAL A 15 11.189 18.219 12.554 1.00 0.00 C ATOM 201 CG2 VAL A 15 9.180 19.692 12.656 1.00 0.00 C ATOM 0 H VAL A 15 8.382 17.692 9.744 1.00 0.00 H new ATOM 0 HA VAL A 15 10.265 19.962 10.373 1.00 0.00 H new ATOM 0 HB VAL A 15 9.202 17.636 11.974 1.00 0.00 H new ATOM 0 HG11 VAL A 15 11.045 17.951 13.601 1.00 0.00 H new ATOM 0 HG12 VAL A 15 11.661 17.389 12.029 1.00 0.00 H new ATOM 0 HG13 VAL A 15 11.828 19.100 12.489 1.00 0.00 H new ATOM 0 HG21 VAL A 15 9.052 19.429 13.706 1.00 0.00 H new ATOM 0 HG22 VAL A 15 9.817 20.573 12.578 1.00 0.00 H new ATOM 0 HG23 VAL A 15 8.207 19.907 12.215 1.00 0.00 H new ATOM 211 N CYS A 16 10.865 17.373 8.724 1.00 0.00 N ATOM 212 CA CYS A 16 11.934 16.551 8.060 1.00 0.00 C ATOM 213 C CYS A 16 12.543 17.249 6.816 1.00 0.00 C ATOM 214 O CYS A 16 13.626 17.807 6.888 1.00 0.00 O ATOM 215 CB CYS A 16 11.370 15.164 7.677 1.00 0.00 C ATOM 216 SG CYS A 16 9.656 15.265 7.092 1.00 0.00 S ATOM 0 H CYS A 16 9.944 17.318 8.289 1.00 0.00 H new ATOM 0 HA CYS A 16 12.744 16.433 8.780 1.00 0.00 H new ATOM 0 HB2 CYS A 16 11.993 14.721 6.900 1.00 0.00 H new ATOM 0 HB3 CYS A 16 11.420 14.501 8.541 1.00 0.00 H new ATOM 0 HG CYS A 16 9.641 15.276 5.792 1.00 0.00 H new ATOM 221 N GLU A 17 11.896 17.192 5.674 1.00 0.00 N ATOM 222 CA GLU A 17 12.478 17.825 4.441 1.00 0.00 C ATOM 223 C GLU A 17 13.146 19.160 4.787 1.00 0.00 C ATOM 224 O GLU A 17 14.255 19.441 4.381 1.00 0.00 O ATOM 225 CB GLU A 17 11.364 18.053 3.409 1.00 0.00 C ATOM 226 CG GLU A 17 10.553 19.300 3.771 1.00 0.00 C ATOM 227 CD GLU A 17 9.434 19.497 2.747 1.00 0.00 C ATOM 228 OE1 GLU A 17 9.744 19.586 1.571 1.00 0.00 O ATOM 229 OE2 GLU A 17 8.287 19.557 3.157 1.00 0.00 O ATOM 0 H GLU A 17 10.993 16.737 5.541 1.00 0.00 H new ATOM 0 HA GLU A 17 13.232 17.158 4.024 1.00 0.00 H new ATOM 0 HB2 GLU A 17 11.797 18.168 2.415 1.00 0.00 H new ATOM 0 HB3 GLU A 17 10.709 17.183 3.372 1.00 0.00 H new ATOM 0 HG2 GLU A 17 10.131 19.195 4.771 1.00 0.00 H new ATOM 0 HG3 GLU A 17 11.202 20.176 3.789 1.00 0.00 H new ATOM 236 N ASN A 18 12.466 19.976 5.527 1.00 0.00 N ATOM 237 CA ASN A 18 13.011 21.302 5.921 1.00 0.00 C ATOM 238 C ASN A 18 14.488 21.234 6.301 1.00 0.00 C ATOM 239 O ASN A 18 15.283 22.047 5.872 1.00 0.00 O ATOM 240 CB ASN A 18 12.261 21.800 7.147 1.00 0.00 C ATOM 241 CG ASN A 18 11.714 20.620 7.948 1.00 0.00 C ATOM 242 OD1 ASN A 18 12.365 20.128 8.847 1.00 0.00 O ATOM 243 ND2 ASN A 18 10.537 20.145 7.654 1.00 0.00 N ATOM 0 H ASN A 18 11.532 19.778 5.886 1.00 0.00 H new ATOM 0 HA ASN A 18 12.894 21.964 5.063 1.00 0.00 H new ATOM 0 HB2 ASN A 18 12.926 22.396 7.772 1.00 0.00 H new ATOM 0 HB3 ASN A 18 11.443 22.452 6.841 1.00 0.00 H new ATOM 0 HD21 ASN A 18 10.159 19.357 8.180 1.00 0.00 H new ATOM 0 HD22 ASN A 18 9.993 20.561 6.898 1.00 0.00 H new ATOM 250 N LEU A 19 14.852 20.327 7.156 1.00 0.00 N ATOM 251 CA LEU A 19 16.242 20.276 7.616 1.00 0.00 C ATOM 252 C LEU A 19 17.138 19.603 6.573 1.00 0.00 C ATOM 253 O LEU A 19 18.215 20.082 6.278 1.00 0.00 O ATOM 254 CB LEU A 19 16.239 19.561 8.983 1.00 0.00 C ATOM 255 CG LEU A 19 16.705 18.143 8.902 1.00 0.00 C ATOM 256 CD1 LEU A 19 18.195 18.113 9.177 1.00 0.00 C ATOM 257 CD2 LEU A 19 15.980 17.314 9.963 1.00 0.00 C ATOM 0 H LEU A 19 14.235 19.618 7.553 1.00 0.00 H new ATOM 0 HA LEU A 19 16.662 21.274 7.741 1.00 0.00 H new ATOM 0 HB2 LEU A 19 16.879 20.109 9.675 1.00 0.00 H new ATOM 0 HB3 LEU A 19 15.231 19.583 9.396 1.00 0.00 H new ATOM 0 HG LEU A 19 16.495 17.732 7.914 1.00 0.00 H new ATOM 0 HD11 LEU A 19 18.554 17.085 9.122 1.00 0.00 H new ATOM 0 HD12 LEU A 19 18.714 18.719 8.435 1.00 0.00 H new ATOM 0 HD13 LEU A 19 18.389 18.513 10.172 1.00 0.00 H new ATOM 0 HD21 LEU A 19 16.316 16.279 9.908 1.00 0.00 H new ATOM 0 HD22 LEU A 19 16.201 17.715 10.952 1.00 0.00 H new ATOM 0 HD23 LEU A 19 14.905 17.356 9.786 1.00 0.00 H new ATOM 269 N CYS A 20 16.755 18.470 6.071 1.00 0.00 N ATOM 270 CA CYS A 20 17.636 17.762 5.134 1.00 0.00 C ATOM 271 C CYS A 20 16.806 16.729 4.346 1.00 0.00 C ATOM 272 O CYS A 20 16.387 15.731 4.897 1.00 0.00 O ATOM 273 CB CYS A 20 18.704 17.065 5.975 1.00 0.00 C ATOM 274 SG CYS A 20 20.332 17.153 5.175 1.00 0.00 S ATOM 0 H CYS A 20 15.868 18.009 6.273 1.00 0.00 H new ATOM 0 HA CYS A 20 18.100 18.442 4.419 1.00 0.00 H new ATOM 0 HB2 CYS A 20 18.755 17.529 6.960 1.00 0.00 H new ATOM 0 HB3 CYS A 20 18.427 16.022 6.128 1.00 0.00 H new ATOM 279 N PRO A 21 16.581 17.011 3.096 1.00 0.00 N ATOM 280 CA PRO A 21 15.780 16.145 2.192 1.00 0.00 C ATOM 281 C PRO A 21 16.454 14.793 1.923 1.00 0.00 C ATOM 282 O PRO A 21 15.825 13.866 1.455 1.00 0.00 O ATOM 283 CB PRO A 21 15.714 16.967 0.901 1.00 0.00 C ATOM 284 CG PRO A 21 16.913 17.937 0.973 1.00 0.00 C ATOM 285 CD PRO A 21 17.120 18.211 2.454 1.00 0.00 C ATOM 0 HA PRO A 21 14.808 15.897 2.618 1.00 0.00 H new ATOM 0 HB2 PRO A 21 15.780 16.325 0.022 1.00 0.00 H new ATOM 0 HB3 PRO A 21 14.772 17.511 0.829 1.00 0.00 H new ATOM 0 HG2 PRO A 21 17.804 17.495 0.527 1.00 0.00 H new ATOM 0 HG3 PRO A 21 16.707 18.858 0.428 1.00 0.00 H new ATOM 0 HD2 PRO A 21 18.173 18.357 2.693 1.00 0.00 H new ATOM 0 HD3 PRO A 21 16.593 19.110 2.774 1.00 0.00 H new ATOM 293 N ASP A 22 17.719 14.671 2.194 1.00 0.00 N ATOM 294 CA ASP A 22 18.411 13.374 1.928 1.00 0.00 C ATOM 295 C ASP A 22 17.622 12.224 2.533 1.00 0.00 C ATOM 296 O ASP A 22 17.389 11.211 1.904 1.00 0.00 O ATOM 297 CB ASP A 22 19.815 13.402 2.531 1.00 0.00 C ATOM 298 CG ASP A 22 20.837 13.015 1.461 1.00 0.00 C ATOM 299 OD1 ASP A 22 21.314 13.903 0.775 1.00 0.00 O ATOM 300 OD2 ASP A 22 21.124 11.834 1.346 1.00 0.00 O ATOM 0 H ASP A 22 18.306 15.407 2.587 1.00 0.00 H new ATOM 0 HA ASP A 22 18.482 13.230 0.850 1.00 0.00 H new ATOM 0 HB2 ASP A 22 20.036 14.397 2.918 1.00 0.00 H new ATOM 0 HB3 ASP A 22 19.875 12.712 3.373 1.00 0.00 H new ATOM 305 N VAL A 23 17.235 12.367 3.754 1.00 0.00 N ATOM 306 CA VAL A 23 16.486 11.285 4.434 1.00 0.00 C ATOM 307 C VAL A 23 15.167 11.816 4.980 1.00 0.00 C ATOM 308 O VAL A 23 14.120 11.265 4.710 1.00 0.00 O ATOM 309 CB VAL A 23 17.377 10.759 5.546 1.00 0.00 C ATOM 310 CG1 VAL A 23 17.792 11.908 6.427 1.00 0.00 C ATOM 311 CG2 VAL A 23 16.664 9.701 6.399 1.00 0.00 C ATOM 0 H VAL A 23 17.405 13.197 4.322 1.00 0.00 H new ATOM 0 HA VAL A 23 16.238 10.481 3.741 1.00 0.00 H new ATOM 0 HB VAL A 23 18.247 10.288 5.088 1.00 0.00 H new ATOM 0 HG11 VAL A 23 18.432 11.539 7.228 1.00 0.00 H new ATOM 0 HG12 VAL A 23 18.338 12.642 5.835 1.00 0.00 H new ATOM 0 HG13 VAL A 23 16.906 12.376 6.856 1.00 0.00 H new ATOM 0 HG21 VAL A 23 17.337 9.351 7.182 1.00 0.00 H new ATOM 0 HG22 VAL A 23 15.775 10.138 6.853 1.00 0.00 H new ATOM 0 HG23 VAL A 23 16.374 8.861 5.769 1.00 0.00 H new ATOM 321 N PHE A 24 15.178 12.886 5.716 1.00 0.00 N ATOM 322 CA PHE A 24 13.884 13.404 6.211 1.00 0.00 C ATOM 323 C PHE A 24 13.312 14.348 5.156 1.00 0.00 C ATOM 324 O PHE A 24 13.664 15.506 5.099 1.00 0.00 O ATOM 325 CB PHE A 24 14.038 14.161 7.541 1.00 0.00 C ATOM 326 CG PHE A 24 15.470 14.206 8.006 1.00 0.00 C ATOM 327 CD1 PHE A 24 15.992 13.177 8.799 1.00 0.00 C ATOM 328 CD2 PHE A 24 16.277 15.303 7.683 1.00 0.00 C ATOM 329 CE1 PHE A 24 17.292 13.253 9.248 1.00 0.00 C ATOM 330 CE2 PHE A 24 17.570 15.358 8.138 1.00 0.00 C ATOM 331 CZ PHE A 24 18.081 14.346 8.915 1.00 0.00 C ATOM 0 H PHE A 24 16.007 13.413 5.990 1.00 0.00 H new ATOM 0 HA PHE A 24 13.218 12.560 6.390 1.00 0.00 H new ATOM 0 HB2 PHE A 24 13.663 15.178 7.424 1.00 0.00 H new ATOM 0 HB3 PHE A 24 13.425 13.681 8.304 1.00 0.00 H new ATOM 0 HD1 PHE A 24 15.378 12.327 9.058 1.00 0.00 H new ATOM 0 HD2 PHE A 24 15.882 16.105 7.077 1.00 0.00 H new ATOM 0 HE1 PHE A 24 17.698 12.461 9.860 1.00 0.00 H new ATOM 0 HE2 PHE A 24 18.192 16.204 7.883 1.00 0.00 H new ATOM 0 HZ PHE A 24 19.100 14.401 9.268 1.00 0.00 H new ATOM 341 N GLN A 25 12.431 13.861 4.324 1.00 0.00 N ATOM 342 CA GLN A 25 11.835 14.731 3.276 1.00 0.00 C ATOM 343 C GLN A 25 10.307 14.660 3.368 1.00 0.00 C ATOM 344 O GLN A 25 9.746 14.593 4.442 1.00 0.00 O ATOM 345 CB GLN A 25 12.301 14.251 1.903 1.00 0.00 C ATOM 346 CG GLN A 25 12.499 15.459 0.986 1.00 0.00 C ATOM 347 CD GLN A 25 13.286 15.038 -0.256 1.00 0.00 C ATOM 348 OE1 GLN A 25 13.405 13.864 -0.545 1.00 0.00 O ATOM 349 NE2 GLN A 25 13.833 15.953 -1.007 1.00 0.00 N ATOM 0 H GLN A 25 12.099 12.896 4.327 1.00 0.00 H new ATOM 0 HA GLN A 25 12.153 15.763 3.422 1.00 0.00 H new ATOM 0 HB2 GLN A 25 13.233 13.694 1.997 1.00 0.00 H new ATOM 0 HB3 GLN A 25 11.565 13.571 1.474 1.00 0.00 H new ATOM 0 HG2 GLN A 25 11.532 15.869 0.694 1.00 0.00 H new ATOM 0 HG3 GLN A 25 13.033 16.247 1.517 1.00 0.00 H new ATOM 0 HE21 GLN A 25 13.733 16.939 -0.764 1.00 0.00 H new ATOM 0 HE22 GLN A 25 14.361 15.683 -1.837 1.00 0.00 H new ATOM 415 N LYS A 31 1.901 11.923 3.968 1.00 0.00 N ATOM 416 CA LYS A 31 2.596 11.364 5.163 1.00 0.00 C ATOM 417 C LYS A 31 4.109 11.528 4.999 1.00 0.00 C ATOM 418 O LYS A 31 4.655 11.307 3.938 1.00 0.00 O ATOM 419 CB LYS A 31 2.258 9.879 5.304 1.00 0.00 C ATOM 420 CG LYS A 31 2.957 9.311 6.541 1.00 0.00 C ATOM 421 CD LYS A 31 3.923 8.203 6.121 1.00 0.00 C ATOM 422 CE LYS A 31 3.614 6.930 6.910 1.00 0.00 C ATOM 423 NZ LYS A 31 3.184 5.856 5.971 1.00 0.00 N ATOM 0 HA LYS A 31 2.267 11.898 6.054 1.00 0.00 H new ATOM 0 HB2 LYS A 31 1.179 9.747 5.390 1.00 0.00 H new ATOM 0 HB3 LYS A 31 2.575 9.337 4.413 1.00 0.00 H new ATOM 0 HG2 LYS A 31 3.498 10.102 7.060 1.00 0.00 H new ATOM 0 HG3 LYS A 31 2.219 8.918 7.240 1.00 0.00 H new ATOM 0 HD2 LYS A 31 3.831 8.012 5.052 1.00 0.00 H new ATOM 0 HD3 LYS A 31 4.952 8.515 6.302 1.00 0.00 H new ATOM 0 HE2 LYS A 31 4.496 6.611 7.466 1.00 0.00 H new ATOM 0 HE3 LYS A 31 2.829 7.124 7.641 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 2.536 5.206 6.460 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 2.698 6.282 5.156 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 4.018 5.329 5.641 1.00 0.00 H new ATOM 437 N ALA A 32 4.789 11.912 6.045 1.00 0.00 N ATOM 438 CA ALA A 32 6.265 12.089 5.951 1.00 0.00 C ATOM 439 C ALA A 32 6.963 10.800 6.391 1.00 0.00 C ATOM 440 O ALA A 32 6.883 10.399 7.535 1.00 0.00 O ATOM 441 CB ALA A 32 6.696 13.239 6.865 1.00 0.00 C ATOM 0 H ALA A 32 4.386 12.111 6.960 1.00 0.00 H new ATOM 0 HA ALA A 32 6.540 12.317 4.921 1.00 0.00 H new ATOM 0 HB1 ALA A 32 7.776 13.371 6.799 1.00 0.00 H new ATOM 0 HB2 ALA A 32 6.198 14.157 6.554 1.00 0.00 H new ATOM 0 HB3 ALA A 32 6.421 13.008 7.894 1.00 0.00 H new ATOM 447 N LYS A 33 7.645 10.144 5.492 1.00 0.00 N ATOM 448 CA LYS A 33 8.342 8.880 5.865 1.00 0.00 C ATOM 449 C LYS A 33 9.831 9.000 5.539 1.00 0.00 C ATOM 450 O LYS A 33 10.234 9.806 4.722 1.00 0.00 O ATOM 451 CB LYS A 33 7.743 7.714 5.076 1.00 0.00 C ATOM 452 CG LYS A 33 7.732 8.055 3.585 1.00 0.00 C ATOM 453 CD LYS A 33 8.538 7.007 2.814 1.00 0.00 C ATOM 454 CE LYS A 33 8.393 7.258 1.311 1.00 0.00 C ATOM 455 NZ LYS A 33 9.665 6.901 0.622 1.00 0.00 N ATOM 0 H LYS A 33 7.750 10.428 4.518 1.00 0.00 H new ATOM 0 HA LYS A 33 8.217 8.701 6.933 1.00 0.00 H new ATOM 0 HB2 LYS A 33 8.325 6.808 5.248 1.00 0.00 H new ATOM 0 HB3 LYS A 33 6.729 7.512 5.421 1.00 0.00 H new ATOM 0 HG2 LYS A 33 6.707 8.084 3.216 1.00 0.00 H new ATOM 0 HG3 LYS A 33 8.157 9.046 3.425 1.00 0.00 H new ATOM 0 HD2 LYS A 33 9.588 7.056 3.102 1.00 0.00 H new ATOM 0 HD3 LYS A 33 8.185 6.006 3.062 1.00 0.00 H new ATOM 0 HE2 LYS A 33 7.571 6.665 0.910 1.00 0.00 H new ATOM 0 HE3 LYS A 33 8.149 8.305 1.128 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 9.566 7.072 -0.399 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 10.439 7.485 0.997 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 9.879 5.896 0.786 1.00 0.00 H new ATOM 469 N VAL A 34 10.658 8.203 6.164 1.00 0.00 N ATOM 470 CA VAL A 34 12.115 8.283 5.874 1.00 0.00 C ATOM 471 C VAL A 34 12.380 7.821 4.449 1.00 0.00 C ATOM 472 O VAL A 34 11.874 6.812 4.001 1.00 0.00 O ATOM 473 CB VAL A 34 12.909 7.392 6.821 1.00 0.00 C ATOM 474 CG1 VAL A 34 12.614 5.933 6.525 1.00 0.00 C ATOM 475 CG2 VAL A 34 14.388 7.627 6.579 1.00 0.00 C ATOM 0 H VAL A 34 10.387 7.506 6.858 1.00 0.00 H new ATOM 0 HA VAL A 34 12.427 9.319 6.006 1.00 0.00 H new ATOM 0 HB VAL A 34 12.636 7.626 7.850 1.00 0.00 H new ATOM 0 HG11 VAL A 34 13.185 5.301 7.205 1.00 0.00 H new ATOM 0 HG12 VAL A 34 11.549 5.742 6.660 1.00 0.00 H new ATOM 0 HG13 VAL A 34 12.896 5.706 5.497 1.00 0.00 H new ATOM 0 HG21 VAL A 34 14.971 6.996 7.250 1.00 0.00 H new ATOM 0 HG22 VAL A 34 14.631 7.380 5.546 1.00 0.00 H new ATOM 0 HG23 VAL A 34 14.626 8.674 6.768 1.00 0.00 H new ATOM 485 N LEU A 35 13.193 8.544 3.746 1.00 0.00 N ATOM 486 CA LEU A 35 13.537 8.175 2.375 1.00 0.00 C ATOM 487 C LEU A 35 14.888 7.493 2.455 1.00 0.00 C ATOM 488 O LEU A 35 15.199 6.566 1.733 1.00 0.00 O ATOM 489 CB LEU A 35 13.603 9.485 1.601 1.00 0.00 C ATOM 490 CG LEU A 35 15.038 9.883 1.299 1.00 0.00 C ATOM 491 CD1 LEU A 35 15.604 8.971 0.214 1.00 0.00 C ATOM 492 CD2 LEU A 35 15.054 11.335 0.833 1.00 0.00 C ATOM 0 H LEU A 35 13.640 9.397 4.083 1.00 0.00 H new ATOM 0 HA LEU A 35 12.830 7.505 1.886 1.00 0.00 H new ATOM 0 HB2 LEU A 35 13.048 9.386 0.668 1.00 0.00 H new ATOM 0 HB3 LEU A 35 13.119 10.274 2.177 1.00 0.00 H new ATOM 0 HG LEU A 35 15.653 9.782 2.193 1.00 0.00 H new ATOM 0 HD11 LEU A 35 16.633 9.258 -0.002 1.00 0.00 H new ATOM 0 HD12 LEU A 35 15.580 7.937 0.559 1.00 0.00 H new ATOM 0 HD13 LEU A 35 15.004 9.066 -0.691 1.00 0.00 H new ATOM 0 HD21 LEU A 35 16.078 11.635 0.612 1.00 0.00 H new ATOM 0 HD22 LEU A 35 14.445 11.436 -0.065 1.00 0.00 H new ATOM 0 HD23 LEU A 35 14.650 11.974 1.619 1.00 0.00 H new ATOM 504 N GLN A 36 15.685 7.973 3.359 1.00 0.00 N ATOM 505 CA GLN A 36 17.041 7.389 3.545 1.00 0.00 C ATOM 506 C GLN A 36 17.058 6.501 4.800 1.00 0.00 C ATOM 507 O GLN A 36 16.729 6.944 5.874 1.00 0.00 O ATOM 508 CB GLN A 36 18.090 8.494 3.703 1.00 0.00 C ATOM 509 CG GLN A 36 19.150 8.346 2.618 1.00 0.00 C ATOM 510 CD GLN A 36 20.510 8.056 3.257 1.00 0.00 C ATOM 511 OE1 GLN A 36 20.786 6.939 3.648 1.00 0.00 O ATOM 512 NE2 GLN A 36 21.379 9.024 3.379 1.00 0.00 N ATOM 0 H GLN A 36 15.458 8.748 3.982 1.00 0.00 H new ATOM 0 HA GLN A 36 17.280 6.794 2.664 1.00 0.00 H new ATOM 0 HB2 GLN A 36 17.616 9.473 3.632 1.00 0.00 H new ATOM 0 HB3 GLN A 36 18.552 8.434 4.688 1.00 0.00 H new ATOM 0 HG2 GLN A 36 18.878 7.538 1.939 1.00 0.00 H new ATOM 0 HG3 GLN A 36 19.204 9.258 2.023 1.00 0.00 H new ATOM 0 HE21 GLN A 36 21.147 9.962 3.051 1.00 0.00 H new ATOM 0 HE22 GLN A 36 22.289 8.842 3.802 1.00 0.00 H new ATOM 521 N PRO A 37 17.477 5.281 4.620 1.00 0.00 N ATOM 522 CA PRO A 37 17.588 4.300 5.710 1.00 0.00 C ATOM 523 C PRO A 37 18.831 4.614 6.515 1.00 0.00 C ATOM 524 O PRO A 37 18.772 5.056 7.645 1.00 0.00 O ATOM 525 CB PRO A 37 17.755 2.967 4.977 1.00 0.00 C ATOM 526 CG PRO A 37 18.280 3.312 3.563 1.00 0.00 C ATOM 527 CD PRO A 37 17.901 4.782 3.313 1.00 0.00 C ATOM 0 HA PRO A 37 16.739 4.297 6.394 1.00 0.00 H new ATOM 0 HB2 PRO A 37 18.455 2.318 5.504 1.00 0.00 H new ATOM 0 HB3 PRO A 37 16.806 2.433 4.920 1.00 0.00 H new ATOM 0 HG2 PRO A 37 19.359 3.172 3.503 1.00 0.00 H new ATOM 0 HG3 PRO A 37 17.833 2.661 2.812 1.00 0.00 H new ATOM 0 HD2 PRO A 37 18.748 5.350 2.928 1.00 0.00 H new ATOM 0 HD3 PRO A 37 17.100 4.865 2.578 1.00 0.00 H new ATOM 535 N GLU A 38 19.957 4.421 5.913 1.00 0.00 N ATOM 536 CA GLU A 38 21.227 4.741 6.597 1.00 0.00 C ATOM 537 C GLU A 38 21.531 6.217 6.344 1.00 0.00 C ATOM 538 O GLU A 38 22.559 6.564 5.798 1.00 0.00 O ATOM 539 CB GLU A 38 22.357 3.874 6.035 1.00 0.00 C ATOM 540 CG GLU A 38 21.943 2.402 6.076 1.00 0.00 C ATOM 541 CD GLU A 38 22.604 1.654 4.917 1.00 0.00 C ATOM 542 OE1 GLU A 38 23.812 1.496 4.953 1.00 0.00 O ATOM 543 OE2 GLU A 38 21.889 1.254 4.012 1.00 0.00 O ATOM 0 H GLU A 38 20.055 4.052 4.967 1.00 0.00 H new ATOM 0 HA GLU A 38 21.144 4.544 7.666 1.00 0.00 H new ATOM 0 HB2 GLU A 38 22.582 4.171 5.010 1.00 0.00 H new ATOM 0 HB3 GLU A 38 23.267 4.023 6.617 1.00 0.00 H new ATOM 0 HG2 GLU A 38 22.238 1.956 7.026 1.00 0.00 H new ATOM 0 HG3 GLU A 38 20.859 2.316 6.007 1.00 0.00 H new ATOM 550 N THR A 39 20.657 7.095 6.768 1.00 0.00 N ATOM 551 CA THR A 39 20.924 8.549 6.579 1.00 0.00 C ATOM 552 C THR A 39 22.256 8.901 7.237 1.00 0.00 C ATOM 553 O THR A 39 22.387 8.909 8.445 1.00 0.00 O ATOM 554 CB THR A 39 19.824 9.375 7.229 1.00 0.00 C ATOM 555 OG1 THR A 39 20.327 10.662 7.466 1.00 0.00 O ATOM 556 CG2 THR A 39 19.414 8.727 8.548 1.00 0.00 C ATOM 0 H THR A 39 19.778 6.868 7.233 1.00 0.00 H new ATOM 0 HA THR A 39 20.956 8.768 5.512 1.00 0.00 H new ATOM 0 HB THR A 39 18.951 9.428 6.578 1.00 0.00 H new ATOM 0 HG1 THR A 39 20.290 10.856 8.426 1.00 0.00 H new ATOM 0 HG21 THR A 39 18.626 9.318 9.014 1.00 0.00 H new ATOM 0 HG22 THR A 39 19.047 7.718 8.359 1.00 0.00 H new ATOM 0 HG23 THR A 39 20.276 8.681 9.214 1.00 0.00 H new ATOM 564 N ASP A 40 23.242 9.202 6.441 1.00 0.00 N ATOM 565 CA ASP A 40 24.567 9.570 6.998 1.00 0.00 C ATOM 566 C ASP A 40 24.708 11.091 7.002 1.00 0.00 C ATOM 567 O ASP A 40 25.730 11.626 7.382 1.00 0.00 O ATOM 568 CB ASP A 40 25.667 8.958 6.145 1.00 0.00 C ATOM 569 CG ASP A 40 26.555 8.066 7.015 1.00 0.00 C ATOM 570 OD1 ASP A 40 26.013 7.211 7.698 1.00 0.00 O ATOM 571 OD2 ASP A 40 27.759 8.253 6.984 1.00 0.00 O ATOM 0 H ASP A 40 23.184 9.208 5.423 1.00 0.00 H new ATOM 0 HA ASP A 40 24.651 9.193 8.017 1.00 0.00 H new ATOM 0 HB2 ASP A 40 25.230 8.374 5.335 1.00 0.00 H new ATOM 0 HB3 ASP A 40 26.264 9.745 5.685 1.00 0.00 H new ATOM 576 N LEU A 41 23.687 11.798 6.588 1.00 0.00 N ATOM 577 CA LEU A 41 23.777 13.280 6.580 1.00 0.00 C ATOM 578 C LEU A 41 23.907 13.760 8.028 1.00 0.00 C ATOM 579 O LEU A 41 23.272 13.220 8.912 1.00 0.00 O ATOM 580 CB LEU A 41 22.515 13.872 5.920 1.00 0.00 C ATOM 581 CG LEU A 41 21.251 13.323 6.589 1.00 0.00 C ATOM 582 CD1 LEU A 41 20.812 14.213 7.729 1.00 0.00 C ATOM 583 CD2 LEU A 41 20.096 13.287 5.596 1.00 0.00 C ATOM 0 H LEU A 41 22.803 11.412 6.258 1.00 0.00 H new ATOM 0 HA LEU A 41 24.645 13.609 6.008 1.00 0.00 H new ATOM 0 HB2 LEU A 41 22.532 14.959 5.999 1.00 0.00 H new ATOM 0 HB3 LEU A 41 22.506 13.630 4.857 1.00 0.00 H new ATOM 0 HG LEU A 41 21.493 12.324 6.951 1.00 0.00 H new ATOM 0 HD11 LEU A 41 19.913 13.801 8.187 1.00 0.00 H new ATOM 0 HD12 LEU A 41 21.606 14.268 8.474 1.00 0.00 H new ATOM 0 HD13 LEU A 41 20.600 15.213 7.349 1.00 0.00 H new ATOM 0 HD21 LEU A 41 19.206 12.894 6.087 1.00 0.00 H new ATOM 0 HD22 LEU A 41 19.896 14.295 5.234 1.00 0.00 H new ATOM 0 HD23 LEU A 41 20.359 12.645 4.755 1.00 0.00 H new ATOM 595 N PRO A 42 24.731 14.755 8.234 1.00 0.00 N ATOM 596 CA PRO A 42 24.963 15.315 9.578 1.00 0.00 C ATOM 597 C PRO A 42 23.730 16.099 10.022 1.00 0.00 C ATOM 598 O PRO A 42 23.631 16.553 11.145 1.00 0.00 O ATOM 599 CB PRO A 42 26.181 16.223 9.387 1.00 0.00 C ATOM 600 CG PRO A 42 26.241 16.558 7.880 1.00 0.00 C ATOM 601 CD PRO A 42 25.484 15.426 7.156 1.00 0.00 C ATOM 0 HA PRO A 42 25.138 14.564 10.349 1.00 0.00 H new ATOM 0 HB2 PRO A 42 26.087 17.130 9.983 1.00 0.00 H new ATOM 0 HB3 PRO A 42 27.094 15.722 9.711 1.00 0.00 H new ATOM 0 HG2 PRO A 42 25.781 17.525 7.678 1.00 0.00 H new ATOM 0 HG3 PRO A 42 27.273 16.618 7.536 1.00 0.00 H new ATOM 0 HD2 PRO A 42 24.818 15.819 6.388 1.00 0.00 H new ATOM 0 HD3 PRO A 42 26.171 14.739 6.661 1.00 0.00 H new ATOM 609 N CYS A 43 22.785 16.241 9.139 1.00 0.00 N ATOM 610 CA CYS A 43 21.536 16.977 9.487 1.00 0.00 C ATOM 611 C CYS A 43 20.608 16.075 10.324 1.00 0.00 C ATOM 612 O CYS A 43 19.653 16.546 10.909 1.00 0.00 O ATOM 613 CB CYS A 43 20.761 17.425 8.224 1.00 0.00 C ATOM 614 SG CYS A 43 21.704 17.189 6.687 1.00 0.00 S ATOM 0 H CYS A 43 22.822 15.878 8.186 1.00 0.00 H new ATOM 0 HA CYS A 43 21.832 17.860 10.053 1.00 0.00 H new ATOM 0 HB2 CYS A 43 19.828 16.865 8.160 1.00 0.00 H new ATOM 0 HB3 CYS A 43 20.495 18.478 8.322 1.00 0.00 H new ATOM 619 N ALA A 44 20.850 14.785 10.384 1.00 0.00 N ATOM 620 CA ALA A 44 19.930 13.904 11.165 1.00 0.00 C ATOM 621 C ALA A 44 20.414 13.774 12.602 1.00 0.00 C ATOM 622 O ALA A 44 19.695 13.316 13.468 1.00 0.00 O ATOM 623 CB ALA A 44 19.820 12.528 10.491 1.00 0.00 C ATOM 0 H ALA A 44 21.633 14.313 9.932 1.00 0.00 H new ATOM 0 HA ALA A 44 18.938 14.355 11.185 1.00 0.00 H new ATOM 0 HB1 ALA A 44 19.147 11.893 11.068 1.00 0.00 H new ATOM 0 HB2 ALA A 44 19.429 12.648 9.481 1.00 0.00 H new ATOM 0 HB3 ALA A 44 20.806 12.065 10.446 1.00 0.00 H new ATOM 629 N LYS A 45 21.600 14.222 12.880 1.00 0.00 N ATOM 630 CA LYS A 45 22.090 14.179 14.259 1.00 0.00 C ATOM 631 C LYS A 45 21.126 15.009 15.073 1.00 0.00 C ATOM 632 O LYS A 45 20.637 14.619 16.115 1.00 0.00 O ATOM 633 CB LYS A 45 23.449 14.837 14.275 1.00 0.00 C ATOM 634 CG LYS A 45 24.418 14.037 15.148 1.00 0.00 C ATOM 635 CD LYS A 45 25.084 14.971 16.160 1.00 0.00 C ATOM 636 CE LYS A 45 24.709 14.542 17.578 1.00 0.00 C ATOM 637 NZ LYS A 45 25.344 15.466 18.560 1.00 0.00 N ATOM 0 H LYS A 45 22.249 14.617 12.199 1.00 0.00 H new ATOM 0 HA LYS A 45 22.163 13.165 14.651 1.00 0.00 H new ATOM 0 HB2 LYS A 45 23.838 14.908 13.259 1.00 0.00 H new ATOM 0 HB3 LYS A 45 23.363 15.855 14.655 1.00 0.00 H new ATOM 0 HG2 LYS A 45 23.884 13.242 15.668 1.00 0.00 H new ATOM 0 HG3 LYS A 45 25.175 13.559 14.526 1.00 0.00 H new ATOM 0 HD2 LYS A 45 26.167 14.945 16.036 1.00 0.00 H new ATOM 0 HD3 LYS A 45 24.767 15.999 15.985 1.00 0.00 H new ATOM 0 HE2 LYS A 45 23.626 14.554 17.699 1.00 0.00 H new ATOM 0 HE3 LYS A 45 25.039 13.519 17.759 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 25.089 15.175 19.525 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 26.378 15.433 18.450 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 25.009 16.436 18.391 1.00 0.00 H new ATOM 651 N ASP A 46 20.848 16.163 14.557 1.00 0.00 N ATOM 652 CA ASP A 46 19.902 17.086 15.219 1.00 0.00 C ATOM 653 C ASP A 46 18.470 16.642 14.910 1.00 0.00 C ATOM 654 O ASP A 46 17.591 16.714 15.746 1.00 0.00 O ATOM 655 CB ASP A 46 20.123 18.499 14.700 1.00 0.00 C ATOM 656 CG ASP A 46 20.550 19.407 15.854 1.00 0.00 C ATOM 657 OD1 ASP A 46 21.306 18.948 16.694 1.00 0.00 O ATOM 658 OD2 ASP A 46 20.115 20.547 15.880 1.00 0.00 O ATOM 0 H ASP A 46 21.245 16.513 13.685 1.00 0.00 H new ATOM 0 HA ASP A 46 20.065 17.070 16.297 1.00 0.00 H new ATOM 0 HB2 ASP A 46 20.888 18.497 13.923 1.00 0.00 H new ATOM 0 HB3 ASP A 46 19.208 18.878 14.245 1.00 0.00 H new ATOM 663 N ALA A 47 18.233 16.176 13.710 1.00 0.00 N ATOM 664 CA ALA A 47 16.862 15.721 13.339 1.00 0.00 C ATOM 665 C ALA A 47 16.351 14.735 14.391 1.00 0.00 C ATOM 666 O ALA A 47 15.161 14.587 14.583 1.00 0.00 O ATOM 667 CB ALA A 47 16.900 15.032 11.975 1.00 0.00 C ATOM 0 H ALA A 47 18.932 16.092 12.972 1.00 0.00 H new ATOM 0 HA ALA A 47 16.197 16.583 13.291 1.00 0.00 H new ATOM 0 HB1 ALA A 47 15.897 14.701 11.707 1.00 0.00 H new ATOM 0 HB2 ALA A 47 17.264 15.733 11.223 1.00 0.00 H new ATOM 0 HB3 ALA A 47 17.566 14.171 12.021 1.00 0.00 H new ATOM 673 N ALA A 48 17.235 14.059 15.076 1.00 0.00 N ATOM 674 CA ALA A 48 16.782 13.094 16.112 1.00 0.00 C ATOM 675 C ALA A 48 15.988 13.845 17.179 1.00 0.00 C ATOM 676 O ALA A 48 14.927 13.423 17.594 1.00 0.00 O ATOM 677 CB ALA A 48 18.001 12.428 16.749 1.00 0.00 C ATOM 0 H ALA A 48 18.246 14.135 14.962 1.00 0.00 H new ATOM 0 HA ALA A 48 16.151 12.330 15.658 1.00 0.00 H new ATOM 0 HB1 ALA A 48 17.673 11.719 17.509 1.00 0.00 H new ATOM 0 HB2 ALA A 48 18.569 11.901 15.983 1.00 0.00 H new ATOM 0 HB3 ALA A 48 18.632 13.188 17.210 1.00 0.00 H new ATOM 683 N ASP A 49 16.498 14.960 17.624 1.00 0.00 N ATOM 684 CA ASP A 49 15.786 15.748 18.658 1.00 0.00 C ATOM 685 C ASP A 49 14.654 16.547 18.007 1.00 0.00 C ATOM 686 O ASP A 49 13.891 17.217 18.676 1.00 0.00 O ATOM 687 CB ASP A 49 16.768 16.710 19.331 1.00 0.00 C ATOM 688 CG ASP A 49 16.597 16.640 20.849 1.00 0.00 C ATOM 689 OD1 ASP A 49 17.157 15.737 21.448 1.00 0.00 O ATOM 690 OD2 ASP A 49 15.908 17.492 21.387 1.00 0.00 O ATOM 0 H ASP A 49 17.383 15.358 17.311 1.00 0.00 H new ATOM 0 HA ASP A 49 15.368 15.072 19.404 1.00 0.00 H new ATOM 0 HB2 ASP A 49 17.791 16.451 19.058 1.00 0.00 H new ATOM 0 HB3 ASP A 49 16.593 17.728 18.982 1.00 0.00 H new ATOM 695 N SER A 50 14.542 16.490 16.706 1.00 0.00 N ATOM 696 CA SER A 50 13.465 17.254 16.013 1.00 0.00 C ATOM 697 C SER A 50 12.245 16.356 15.793 1.00 0.00 C ATOM 698 O SER A 50 11.355 16.294 16.617 1.00 0.00 O ATOM 699 CB SER A 50 13.982 17.745 14.661 1.00 0.00 C ATOM 700 OG SER A 50 14.729 18.940 14.850 1.00 0.00 O ATOM 0 H SER A 50 15.151 15.947 16.094 1.00 0.00 H new ATOM 0 HA SER A 50 13.177 18.105 16.630 1.00 0.00 H new ATOM 0 HB2 SER A 50 14.607 16.981 14.198 1.00 0.00 H new ATOM 0 HB3 SER A 50 13.148 17.927 13.984 1.00 0.00 H new ATOM 0 HG SER A 50 15.064 19.257 13.985 1.00 0.00 H new ATOM 706 N CYS A 51 12.197 15.668 14.681 1.00 0.00 N ATOM 707 CA CYS A 51 11.033 14.777 14.394 1.00 0.00 C ATOM 708 C CYS A 51 10.612 14.043 15.673 1.00 0.00 C ATOM 709 O CYS A 51 11.231 13.071 16.057 1.00 0.00 O ATOM 710 CB CYS A 51 11.430 13.748 13.327 1.00 0.00 C ATOM 711 SG CYS A 51 10.028 12.649 12.973 1.00 0.00 S ATOM 0 H CYS A 51 12.916 15.685 13.958 1.00 0.00 H new ATOM 0 HA CYS A 51 10.200 15.380 14.033 1.00 0.00 H new ATOM 0 HB2 CYS A 51 11.742 14.258 12.416 1.00 0.00 H new ATOM 0 HB3 CYS A 51 12.283 13.164 13.673 1.00 0.00 H new ATOM 0 HG CYS A 51 8.916 13.309 13.102 1.00 0.00 H new ATOM 716 N PRO A 52 9.565 14.531 16.295 1.00 0.00 N ATOM 717 CA PRO A 52 9.035 13.938 17.535 1.00 0.00 C ATOM 718 C PRO A 52 8.226 12.680 17.215 1.00 0.00 C ATOM 719 O PRO A 52 7.842 11.934 18.094 1.00 0.00 O ATOM 720 CB PRO A 52 8.137 15.038 18.107 1.00 0.00 C ATOM 721 CG PRO A 52 7.756 15.951 16.919 1.00 0.00 C ATOM 722 CD PRO A 52 8.813 15.713 15.824 1.00 0.00 C ATOM 0 HA PRO A 52 9.814 13.630 18.233 1.00 0.00 H new ATOM 0 HB2 PRO A 52 7.247 14.611 18.570 1.00 0.00 H new ATOM 0 HB3 PRO A 52 8.659 15.603 18.879 1.00 0.00 H new ATOM 0 HG2 PRO A 52 6.758 15.713 16.552 1.00 0.00 H new ATOM 0 HG3 PRO A 52 7.742 16.998 17.223 1.00 0.00 H new ATOM 0 HD2 PRO A 52 8.348 15.529 14.855 1.00 0.00 H new ATOM 0 HD3 PRO A 52 9.465 16.578 15.705 1.00 0.00 H new ATOM 730 N THR A 53 7.965 12.439 15.959 1.00 0.00 N ATOM 731 CA THR A 53 7.185 11.231 15.580 1.00 0.00 C ATOM 732 C THR A 53 8.104 10.025 15.510 1.00 0.00 C ATOM 733 O THR A 53 7.680 8.960 15.110 1.00 0.00 O ATOM 734 CB THR A 53 6.502 11.456 14.232 1.00 0.00 C ATOM 735 OG1 THR A 53 7.469 11.805 13.256 1.00 0.00 O ATOM 736 CG2 THR A 53 5.483 12.585 14.383 1.00 0.00 C ATOM 0 H THR A 53 8.259 13.028 15.180 1.00 0.00 H new ATOM 0 HA THR A 53 6.420 11.046 16.334 1.00 0.00 H new ATOM 0 HB THR A 53 5.998 10.543 13.913 1.00 0.00 H new ATOM 0 HG1 THR A 53 8.357 11.830 13.670 1.00 0.00 H new ATOM 0 HG21 THR A 53 4.987 12.757 13.428 1.00 0.00 H new ATOM 0 HG22 THR A 53 4.742 12.308 15.132 1.00 0.00 H new ATOM 0 HG23 THR A 53 5.993 13.496 14.697 1.00 0.00 H new ATOM 744 N GLY A 54 9.360 10.176 15.898 1.00 0.00 N ATOM 745 CA GLY A 54 10.310 9.017 15.843 1.00 0.00 C ATOM 746 C GLY A 54 9.924 8.184 14.635 1.00 0.00 C ATOM 747 O GLY A 54 9.790 6.977 14.694 1.00 0.00 O ATOM 0 H GLY A 54 9.760 11.047 16.247 1.00 0.00 H new ATOM 0 HA2 GLY A 54 11.339 9.366 15.758 1.00 0.00 H new ATOM 0 HA3 GLY A 54 10.249 8.424 16.756 1.00 0.00 H new ATOM 751 N ALA A 55 9.691 8.856 13.549 1.00 0.00 N ATOM 752 CA ALA A 55 9.248 8.169 12.321 1.00 0.00 C ATOM 753 C ALA A 55 10.460 7.720 11.489 1.00 0.00 C ATOM 754 O ALA A 55 10.323 7.170 10.415 1.00 0.00 O ATOM 755 CB ALA A 55 8.327 9.125 11.567 1.00 0.00 C ATOM 0 H ALA A 55 9.791 9.867 13.463 1.00 0.00 H new ATOM 0 HA ALA A 55 8.695 7.258 12.552 1.00 0.00 H new ATOM 0 HB1 ALA A 55 7.979 8.648 10.650 1.00 0.00 H new ATOM 0 HB2 ALA A 55 7.471 9.375 12.193 1.00 0.00 H new ATOM 0 HB3 ALA A 55 8.872 10.035 11.318 1.00 0.00 H new ATOM 761 N ILE A 56 11.639 7.886 12.027 1.00 0.00 N ATOM 762 CA ILE A 56 12.867 7.423 11.368 1.00 0.00 C ATOM 763 C ILE A 56 13.489 6.433 12.358 1.00 0.00 C ATOM 764 O ILE A 56 14.230 6.813 13.243 1.00 0.00 O ATOM 765 CB ILE A 56 13.788 8.610 11.126 1.00 0.00 C ATOM 766 CG1 ILE A 56 13.857 9.487 12.376 1.00 0.00 C ATOM 767 CG2 ILE A 56 13.244 9.426 9.953 1.00 0.00 C ATOM 768 CD1 ILE A 56 14.511 10.814 12.015 1.00 0.00 C ATOM 0 H ILE A 56 11.793 8.341 12.927 1.00 0.00 H new ATOM 0 HA ILE A 56 12.686 6.958 10.399 1.00 0.00 H new ATOM 0 HB ILE A 56 14.791 8.251 10.896 1.00 0.00 H new ATOM 0 HG12 ILE A 56 12.856 9.656 12.773 1.00 0.00 H new ATOM 0 HG13 ILE A 56 14.429 8.985 13.157 1.00 0.00 H new ATOM 0 HG21 ILE A 56 13.896 10.280 9.770 1.00 0.00 H new ATOM 0 HG22 ILE A 56 13.206 8.801 9.061 1.00 0.00 H new ATOM 0 HG23 ILE A 56 12.241 9.780 10.190 1.00 0.00 H new ATOM 0 HD11 ILE A 56 14.564 11.446 12.901 1.00 0.00 H new ATOM 0 HD12 ILE A 56 15.517 10.633 11.637 1.00 0.00 H new ATOM 0 HD13 ILE A 56 13.920 11.314 11.248 1.00 0.00 H new ATOM 780 N SER A 57 13.156 5.169 12.254 1.00 0.00 N ATOM 781 CA SER A 57 13.689 4.182 13.229 1.00 0.00 C ATOM 782 C SER A 57 15.013 3.610 12.757 1.00 0.00 C ATOM 783 O SER A 57 15.095 2.941 11.759 1.00 0.00 O ATOM 784 CB SER A 57 12.687 3.053 13.442 1.00 0.00 C ATOM 785 OG SER A 57 13.057 2.308 14.595 1.00 0.00 O ATOM 0 H SER A 57 12.540 4.785 11.537 1.00 0.00 H new ATOM 0 HA SER A 57 13.853 4.700 14.174 1.00 0.00 H new ATOM 0 HB2 SER A 57 11.683 3.460 13.565 1.00 0.00 H new ATOM 0 HB3 SER A 57 12.663 2.403 12.567 1.00 0.00 H new ATOM 0 HG SER A 57 12.414 1.582 14.736 1.00 0.00 H new ATOM 791 N VAL A 58 16.023 3.837 13.541 1.00 0.00 N ATOM 792 CA VAL A 58 17.376 3.342 13.288 1.00 0.00 C ATOM 793 C VAL A 58 17.571 1.938 13.808 1.00 0.00 C ATOM 794 O VAL A 58 17.525 1.657 14.988 1.00 0.00 O ATOM 795 CB VAL A 58 18.321 4.247 14.036 1.00 0.00 C ATOM 796 CG1 VAL A 58 17.897 4.275 15.506 1.00 0.00 C ATOM 797 CG2 VAL A 58 19.741 3.720 13.907 1.00 0.00 C ATOM 0 H VAL A 58 15.945 4.383 14.399 1.00 0.00 H new ATOM 0 HA VAL A 58 17.555 3.332 12.213 1.00 0.00 H new ATOM 0 HB VAL A 58 18.288 5.256 13.624 1.00 0.00 H new ATOM 0 HG11 VAL A 58 18.569 4.925 16.066 1.00 0.00 H new ATOM 0 HG12 VAL A 58 16.878 4.653 15.584 1.00 0.00 H new ATOM 0 HG13 VAL A 58 17.942 3.266 15.917 1.00 0.00 H new ATOM 0 HG21 VAL A 58 20.423 4.376 14.448 1.00 0.00 H new ATOM 0 HG22 VAL A 58 19.795 2.715 14.325 1.00 0.00 H new ATOM 0 HG23 VAL A 58 20.024 3.691 12.855 1.00 0.00 H new ATOM 807 N GLU A 59 17.903 1.091 12.901 1.00 0.00 N ATOM 808 CA GLU A 59 18.250 -0.297 13.242 1.00 0.00 C ATOM 809 C GLU A 59 19.673 -0.418 12.752 1.00 0.00 C ATOM 810 O GLU A 59 20.576 -0.807 13.466 1.00 0.00 O ATOM 811 CB GLU A 59 17.345 -1.282 12.525 1.00 0.00 C ATOM 812 CG GLU A 59 16.365 -1.886 13.528 1.00 0.00 C ATOM 813 CD GLU A 59 16.403 -3.412 13.429 1.00 0.00 C ATOM 814 OE1 GLU A 59 17.386 -3.930 12.927 1.00 0.00 O ATOM 815 OE2 GLU A 59 15.449 -4.038 13.861 1.00 0.00 O ATOM 0 H GLU A 59 17.950 1.308 11.905 1.00 0.00 H new ATOM 0 HA GLU A 59 18.136 -0.518 14.303 1.00 0.00 H new ATOM 0 HB2 GLU A 59 16.801 -0.779 11.725 1.00 0.00 H new ATOM 0 HB3 GLU A 59 17.940 -2.069 12.061 1.00 0.00 H new ATOM 0 HG2 GLU A 59 16.623 -1.571 14.539 1.00 0.00 H new ATOM 0 HG3 GLU A 59 15.356 -1.524 13.329 1.00 0.00 H new