USER MOD reduce.3.24.130724 H: found=0, std=0, add=375, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 376 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 22 SER OG : rot 180:sc= 0.18 USER MOD Set 1.2: A 25 THR OG1 : rot -19:sc= -0.704 USER MOD Single : A 11 THR OG1 : rot 180:sc= -0.0606 USER MOD Single : A 12 MET CE :methyl -145:sc= 0 (180deg=-1.26) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ -147:sc= -0.244 (180deg=-1.31!) USER MOD Single : A 20 LYS NZ :NH3+ 152:sc= -0.239 (180deg=-1.4!) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot -28:sc= -0.123 USER MOD Single : A 31 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 32 ASN : amide:sc= -2.31 X(o=-2.3,f=-2.6) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD Single : A 38 GLN : amide:sc= -0.323 K(o=-0.32,f=-1.5) USER MOD Single : A 40 THR OG1 : rot 180:sc= 0 USER MOD Single : A 42 ASN : amide:sc= -0.948 K(o=-0.95,f=-5.5!) USER MOD Single : A 46 LYS NZ :NH3+ -156:sc= -0.177 (180deg=-1.16!) USER MOD Single : A 53 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 9 7.060 -12.713 -13.606 1.00 0.00 N ATOM 2 CA ALA A 9 6.173 -13.906 -13.518 1.00 0.00 C ATOM 3 C ALA A 9 5.122 -13.678 -12.439 1.00 0.00 C ATOM 4 O ALA A 9 5.265 -14.150 -11.309 1.00 0.00 O ATOM 5 CB ALA A 9 7.012 -15.140 -13.178 1.00 0.00 C ATOM 0 HA ALA A 9 5.675 -14.065 -14.474 1.00 0.00 H new ATOM 0 HB1 ALA A 9 6.364 -16.014 -13.113 1.00 0.00 H new ATOM 0 HB2 ALA A 9 7.758 -15.298 -13.957 1.00 0.00 H new ATOM 0 HB3 ALA A 9 7.512 -14.988 -12.222 1.00 0.00 H new ATOM 11 N ALA A 10 4.062 -12.954 -12.792 1.00 0.00 N ATOM 12 CA ALA A 10 2.985 -12.668 -11.845 1.00 0.00 C ATOM 13 C ALA A 10 1.916 -13.753 -11.910 1.00 0.00 C ATOM 14 O ALA A 10 2.030 -14.702 -12.685 1.00 0.00 O ATOM 15 CB ALA A 10 2.354 -11.310 -12.167 1.00 0.00 C ATOM 0 H ALA A 10 3.925 -12.556 -13.721 1.00 0.00 H new ATOM 0 HA ALA A 10 3.406 -12.645 -10.840 1.00 0.00 H new ATOM 0 HB1 ALA A 10 1.553 -11.104 -11.458 1.00 0.00 H new ATOM 0 HB2 ALA A 10 3.112 -10.530 -12.095 1.00 0.00 H new ATOM 0 HB3 ALA A 10 1.948 -11.328 -13.178 1.00 0.00 H new ATOM 21 N THR A 11 0.879 -13.610 -11.087 1.00 0.00 N ATOM 22 CA THR A 11 -0.208 -14.584 -11.051 1.00 0.00 C ATOM 23 C THR A 11 -1.535 -13.889 -10.750 1.00 0.00 C ATOM 24 O THR A 11 -1.571 -12.871 -10.059 1.00 0.00 O ATOM 25 CB THR A 11 0.082 -15.631 -9.972 1.00 0.00 C ATOM 26 OG1 THR A 11 1.385 -16.164 -10.173 1.00 0.00 O ATOM 27 CG2 THR A 11 -0.947 -16.756 -10.048 1.00 0.00 C ATOM 0 H THR A 11 0.769 -12.831 -10.438 1.00 0.00 H new ATOM 0 HA THR A 11 -0.281 -15.070 -12.024 1.00 0.00 H new ATOM 0 HB THR A 11 0.024 -15.162 -8.990 1.00 0.00 H new ATOM 0 HG1 THR A 11 1.575 -16.834 -9.483 1.00 0.00 H new ATOM 0 HG21 THR A 11 -0.734 -17.497 -9.277 1.00 0.00 H new ATOM 0 HG22 THR A 11 -1.945 -16.347 -9.892 1.00 0.00 H new ATOM 0 HG23 THR A 11 -0.898 -17.229 -11.029 1.00 0.00 H new ATOM 35 N MET A 12 -2.623 -14.446 -11.274 1.00 0.00 N ATOM 36 CA MET A 12 -3.947 -13.875 -11.054 1.00 0.00 C ATOM 37 C MET A 12 -4.184 -13.634 -9.566 1.00 0.00 C ATOM 38 O MET A 12 -4.987 -12.781 -9.186 1.00 0.00 O ATOM 39 CB MET A 12 -5.023 -14.821 -11.595 1.00 0.00 C ATOM 40 CG MET A 12 -5.032 -14.772 -13.124 1.00 0.00 C ATOM 41 SD MET A 12 -6.281 -15.923 -13.754 1.00 0.00 S ATOM 42 CE MET A 12 -5.838 -15.818 -15.506 1.00 0.00 C ATOM 0 H MET A 12 -2.614 -15.287 -11.851 1.00 0.00 H new ATOM 0 HA MET A 12 -4.003 -12.923 -11.581 1.00 0.00 H new ATOM 0 HB2 MET A 12 -4.830 -15.839 -11.255 1.00 0.00 H new ATOM 0 HB3 MET A 12 -6.001 -14.535 -11.207 1.00 0.00 H new ATOM 0 HG2 MET A 12 -5.249 -13.760 -13.465 1.00 0.00 H new ATOM 0 HG3 MET A 12 -4.049 -15.036 -13.513 1.00 0.00 H new ATOM 0 HE1 MET A 12 -6.739 -15.895 -16.114 1.00 0.00 H new ATOM 0 HE2 MET A 12 -5.349 -14.863 -15.701 1.00 0.00 H new ATOM 0 HE3 MET A 12 -5.158 -16.632 -15.759 1.00 0.00 H new ATOM 52 N LYS A 13 -3.487 -14.397 -8.732 1.00 0.00 N ATOM 53 CA LYS A 13 -3.633 -14.269 -7.288 1.00 0.00 C ATOM 54 C LYS A 13 -2.919 -13.022 -6.776 1.00 0.00 C ATOM 55 O LYS A 13 -3.449 -12.299 -5.935 1.00 0.00 O ATOM 56 CB LYS A 13 -3.056 -15.508 -6.600 1.00 0.00 C ATOM 57 CG LYS A 13 -3.134 -15.333 -5.082 1.00 0.00 C ATOM 58 CD LYS A 13 -2.913 -16.686 -4.397 1.00 0.00 C ATOM 59 CE LYS A 13 -1.491 -17.178 -4.674 1.00 0.00 C ATOM 60 NZ LYS A 13 -1.148 -18.271 -3.721 1.00 0.00 N ATOM 0 H LYS A 13 -2.818 -15.107 -9.030 1.00 0.00 H new ATOM 0 HA LYS A 13 -4.694 -14.179 -7.057 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -3.610 -16.396 -6.903 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -2.021 -15.658 -6.907 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -2.382 -14.618 -4.749 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -4.106 -14.927 -4.802 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -3.073 -16.591 -3.323 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -3.638 -17.413 -4.764 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -1.413 -17.538 -5.700 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -0.784 -16.355 -4.570 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -0.181 -18.605 -3.909 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -1.207 -17.913 -2.746 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -1.816 -19.059 -3.841 1.00 0.00 H new ATOM 74 N ASP A 14 -1.712 -12.778 -7.275 1.00 0.00 N ATOM 75 CA ASP A 14 -0.943 -11.621 -6.841 1.00 0.00 C ATOM 76 C ASP A 14 -1.670 -10.331 -7.193 1.00 0.00 C ATOM 77 O ASP A 14 -1.587 -9.344 -6.463 1.00 0.00 O ATOM 78 CB ASP A 14 0.435 -11.631 -7.504 1.00 0.00 C ATOM 79 CG ASP A 14 1.289 -12.748 -6.916 1.00 0.00 C ATOM 80 OD1 ASP A 14 0.717 -13.710 -6.427 1.00 0.00 O ATOM 81 OD2 ASP A 14 2.502 -12.627 -6.961 1.00 0.00 O ATOM 0 H ASP A 14 -1.250 -13.360 -7.973 1.00 0.00 H new ATOM 0 HA ASP A 14 -0.825 -11.673 -5.759 1.00 0.00 H new ATOM 0 HB2 ASP A 14 0.329 -11.771 -8.580 1.00 0.00 H new ATOM 0 HB3 ASP A 14 0.926 -10.670 -7.355 1.00 0.00 H new ATOM 86 N VAL A 15 -2.376 -10.341 -8.317 1.00 0.00 N ATOM 87 CA VAL A 15 -3.105 -9.159 -8.750 1.00 0.00 C ATOM 88 C VAL A 15 -4.224 -8.828 -7.766 1.00 0.00 C ATOM 89 O VAL A 15 -4.492 -7.659 -7.493 1.00 0.00 O ATOM 90 CB VAL A 15 -3.688 -9.386 -10.151 1.00 0.00 C ATOM 91 CG1 VAL A 15 -4.604 -8.216 -10.528 1.00 0.00 C ATOM 92 CG2 VAL A 15 -2.548 -9.492 -11.172 1.00 0.00 C ATOM 0 H VAL A 15 -2.458 -11.146 -8.938 1.00 0.00 H new ATOM 0 HA VAL A 15 -2.413 -8.318 -8.783 1.00 0.00 H new ATOM 0 HB VAL A 15 -4.265 -10.311 -10.153 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -5.015 -8.382 -11.524 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -5.418 -8.144 -9.807 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -4.031 -7.289 -10.522 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -2.964 -9.653 -12.166 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -1.968 -8.569 -11.167 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -1.901 -10.329 -10.909 1.00 0.00 H new ATOM 102 N ALA A 16 -4.866 -9.860 -7.231 1.00 0.00 N ATOM 103 CA ALA A 16 -5.945 -9.647 -6.273 1.00 0.00 C ATOM 104 C ALA A 16 -5.460 -8.731 -5.156 1.00 0.00 C ATOM 105 O ALA A 16 -6.148 -7.791 -4.758 1.00 0.00 O ATOM 106 CB ALA A 16 -6.401 -10.983 -5.682 1.00 0.00 C ATOM 0 H ALA A 16 -4.663 -10.838 -7.439 1.00 0.00 H new ATOM 0 HA ALA A 16 -6.788 -9.184 -6.786 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -7.207 -10.809 -4.969 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -6.758 -11.632 -6.482 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -5.563 -11.461 -5.174 1.00 0.00 H new ATOM 112 N LEU A 17 -4.262 -9.015 -4.663 1.00 0.00 N ATOM 113 CA LEU A 17 -3.673 -8.216 -3.595 1.00 0.00 C ATOM 114 C LEU A 17 -3.651 -6.741 -3.987 1.00 0.00 C ATOM 115 O LEU A 17 -3.934 -5.867 -3.168 1.00 0.00 O ATOM 116 CB LEU A 17 -2.245 -8.692 -3.304 1.00 0.00 C ATOM 117 CG LEU A 17 -1.761 -8.111 -1.956 1.00 0.00 C ATOM 118 CD1 LEU A 17 -2.220 -9.004 -0.794 1.00 0.00 C ATOM 119 CD2 LEU A 17 -0.230 -8.040 -1.950 1.00 0.00 C ATOM 0 H LEU A 17 -3.680 -9.789 -4.983 1.00 0.00 H new ATOM 0 HA LEU A 17 -4.281 -8.337 -2.698 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -2.215 -9.781 -3.272 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -1.577 -8.378 -4.106 1.00 0.00 H new ATOM 0 HG LEU A 17 -2.184 -7.114 -1.834 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -1.872 -8.582 0.149 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -3.309 -9.060 -0.786 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -1.806 -10.005 -0.919 1.00 0.00 H new ATOM 0 HD21 LEU A 17 0.112 -7.630 -0.999 1.00 0.00 H new ATOM 0 HD22 LEU A 17 0.181 -9.041 -2.082 1.00 0.00 H new ATOM 0 HD23 LEU A 17 0.108 -7.398 -2.764 1.00 0.00 H new ATOM 131 N LYS A 18 -3.307 -6.474 -5.244 1.00 0.00 N ATOM 132 CA LYS A 18 -3.247 -5.102 -5.737 1.00 0.00 C ATOM 133 C LYS A 18 -4.646 -4.498 -5.849 1.00 0.00 C ATOM 134 O LYS A 18 -4.864 -3.346 -5.477 1.00 0.00 O ATOM 135 CB LYS A 18 -2.566 -5.071 -7.108 1.00 0.00 C ATOM 136 CG LYS A 18 -2.274 -3.616 -7.504 1.00 0.00 C ATOM 137 CD LYS A 18 -1.738 -3.554 -8.944 1.00 0.00 C ATOM 138 CE LYS A 18 -0.239 -3.874 -8.965 1.00 0.00 C ATOM 139 NZ LYS A 18 0.490 -2.918 -8.085 1.00 0.00 N ATOM 0 H LYS A 18 -3.067 -7.185 -5.935 1.00 0.00 H new ATOM 0 HA LYS A 18 -2.670 -4.511 -5.026 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -1.639 -5.644 -7.078 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -3.207 -5.540 -7.855 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -3.183 -3.020 -7.421 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -1.545 -3.184 -6.818 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -2.278 -4.263 -9.571 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -1.912 -2.562 -9.362 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -0.071 -4.896 -8.626 1.00 0.00 H new ATOM 0 HE3 LYS A 18 0.143 -3.809 -9.984 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 1.435 -2.735 -8.479 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -0.040 -2.025 -8.028 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 0.585 -3.326 -7.133 1.00 0.00 H new ATOM 153 N ALA A 19 -5.588 -5.284 -6.362 1.00 0.00 N ATOM 154 CA ALA A 19 -6.962 -4.814 -6.515 1.00 0.00 C ATOM 155 C ALA A 19 -7.706 -4.915 -5.180 1.00 0.00 C ATOM 156 O ALA A 19 -8.879 -4.552 -5.080 1.00 0.00 O ATOM 157 CB ALA A 19 -7.678 -5.643 -7.600 1.00 0.00 C ATOM 0 H ALA A 19 -5.428 -6.241 -6.676 1.00 0.00 H new ATOM 0 HA ALA A 19 -6.952 -3.768 -6.823 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -8.703 -5.289 -7.711 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -7.152 -5.533 -8.548 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -7.686 -6.693 -7.309 1.00 0.00 H new ATOM 163 N LYS A 20 -7.006 -5.400 -4.157 1.00 0.00 N ATOM 164 CA LYS A 20 -7.597 -5.536 -2.826 1.00 0.00 C ATOM 165 C LYS A 20 -9.013 -6.097 -2.912 1.00 0.00 C ATOM 166 O LYS A 20 -9.880 -5.753 -2.109 1.00 0.00 O ATOM 167 CB LYS A 20 -7.637 -4.174 -2.132 1.00 0.00 C ATOM 168 CG LYS A 20 -6.203 -3.662 -1.917 1.00 0.00 C ATOM 169 CD LYS A 20 -6.229 -2.203 -1.438 1.00 0.00 C ATOM 170 CE LYS A 20 -6.517 -2.147 0.066 1.00 0.00 C ATOM 171 NZ LYS A 20 -5.482 -2.929 0.801 1.00 0.00 N ATOM 0 H LYS A 20 -6.035 -5.704 -4.222 1.00 0.00 H new ATOM 0 HA LYS A 20 -6.980 -6.227 -2.251 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -8.201 -3.463 -2.736 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -8.151 -4.257 -1.175 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -5.693 -4.285 -1.182 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -5.638 -3.738 -2.846 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -5.273 -1.725 -1.651 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -6.992 -1.647 -1.983 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -6.517 -1.112 0.409 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -7.508 -2.551 0.272 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -5.367 -2.539 1.758 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -5.780 -3.923 0.866 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -4.577 -2.871 0.292 1.00 0.00 H new ATOM 185 N VAL A 21 -9.236 -6.961 -3.891 1.00 0.00 N ATOM 186 CA VAL A 21 -10.557 -7.566 -4.075 1.00 0.00 C ATOM 187 C VAL A 21 -10.846 -8.554 -2.943 1.00 0.00 C ATOM 188 O VAL A 21 -11.635 -8.270 -2.043 1.00 0.00 O ATOM 189 CB VAL A 21 -10.652 -8.278 -5.451 1.00 0.00 C ATOM 190 CG1 VAL A 21 -11.279 -7.339 -6.497 1.00 0.00 C ATOM 191 CG2 VAL A 21 -9.250 -8.693 -5.920 1.00 0.00 C ATOM 0 H VAL A 21 -8.532 -7.260 -4.566 1.00 0.00 H new ATOM 0 HA VAL A 21 -11.305 -6.773 -4.051 1.00 0.00 H new ATOM 0 HB VAL A 21 -11.280 -9.162 -5.342 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -11.339 -7.852 -7.457 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -12.280 -7.053 -6.175 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -10.662 -6.446 -6.601 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -9.323 -9.192 -6.886 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -8.621 -7.808 -6.015 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -8.810 -9.374 -5.192 1.00 0.00 H new ATOM 201 N SER A 22 -10.201 -9.710 -3.000 1.00 0.00 N ATOM 202 CA SER A 22 -10.391 -10.736 -1.981 1.00 0.00 C ATOM 203 C SER A 22 -9.682 -12.025 -2.387 1.00 0.00 C ATOM 204 O SER A 22 -9.704 -12.417 -3.554 1.00 0.00 O ATOM 205 CB SER A 22 -11.884 -11.013 -1.784 1.00 0.00 C ATOM 206 OG SER A 22 -12.056 -12.334 -1.288 1.00 0.00 O ATOM 0 H SER A 22 -9.543 -9.962 -3.738 1.00 0.00 H new ATOM 0 HA SER A 22 -9.965 -10.375 -1.045 1.00 0.00 H new ATOM 0 HB2 SER A 22 -12.310 -10.292 -1.086 1.00 0.00 H new ATOM 0 HB3 SER A 22 -12.415 -10.895 -2.729 1.00 0.00 H new ATOM 0 HG SER A 22 -13.011 -12.513 -1.160 1.00 0.00 H new ATOM 212 N THR A 23 -9.049 -12.673 -1.417 1.00 0.00 N ATOM 213 CA THR A 23 -8.329 -13.915 -1.681 1.00 0.00 C ATOM 214 C THR A 23 -9.293 -15.040 -2.048 1.00 0.00 C ATOM 215 O THR A 23 -8.935 -15.958 -2.784 1.00 0.00 O ATOM 216 CB THR A 23 -7.519 -14.317 -0.447 1.00 0.00 C ATOM 217 OG1 THR A 23 -6.798 -13.191 0.031 1.00 0.00 O ATOM 218 CG2 THR A 23 -6.540 -15.432 -0.818 1.00 0.00 C ATOM 0 H THR A 23 -9.019 -12.363 -0.446 1.00 0.00 H new ATOM 0 HA THR A 23 -7.658 -13.747 -2.523 1.00 0.00 H new ATOM 0 HB THR A 23 -8.194 -14.674 0.331 1.00 0.00 H new ATOM 0 HG1 THR A 23 -6.280 -13.446 0.823 1.00 0.00 H new ATOM 0 HG21 THR A 23 -5.963 -15.718 0.062 1.00 0.00 H new ATOM 0 HG22 THR A 23 -7.094 -16.296 -1.185 1.00 0.00 H new ATOM 0 HG23 THR A 23 -5.863 -15.078 -1.596 1.00 0.00 H new ATOM 226 N ALA A 24 -10.516 -14.964 -1.529 1.00 0.00 N ATOM 227 CA ALA A 24 -11.518 -15.987 -1.812 1.00 0.00 C ATOM 228 C ALA A 24 -12.126 -15.788 -3.199 1.00 0.00 C ATOM 229 O ALA A 24 -12.406 -16.753 -3.909 1.00 0.00 O ATOM 230 CB ALA A 24 -12.626 -15.935 -0.757 1.00 0.00 C ATOM 0 H ALA A 24 -10.835 -14.213 -0.917 1.00 0.00 H new ATOM 0 HA ALA A 24 -11.028 -16.960 -1.784 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -13.371 -16.701 -0.974 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -12.198 -16.114 0.229 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -13.099 -14.953 -0.775 1.00 0.00 H new ATOM 236 N THR A 25 -12.338 -14.531 -3.571 1.00 0.00 N ATOM 237 CA THR A 25 -12.927 -14.231 -4.872 1.00 0.00 C ATOM 238 C THR A 25 -12.075 -14.832 -5.985 1.00 0.00 C ATOM 239 O THR A 25 -12.522 -15.719 -6.710 1.00 0.00 O ATOM 240 CB THR A 25 -13.035 -12.716 -5.066 1.00 0.00 C ATOM 241 OG1 THR A 25 -11.813 -12.102 -4.675 1.00 0.00 O ATOM 242 CG2 THR A 25 -14.180 -12.166 -4.214 1.00 0.00 C ATOM 0 H THR A 25 -12.115 -13.715 -3.001 1.00 0.00 H new ATOM 0 HA THR A 25 -13.925 -14.667 -4.911 1.00 0.00 H new ATOM 0 HB THR A 25 -13.233 -12.499 -6.116 1.00 0.00 H new ATOM 0 HG1 THR A 25 -11.308 -12.715 -4.101 1.00 0.00 H new ATOM 0 HG21 THR A 25 -14.253 -11.088 -4.355 1.00 0.00 H new ATOM 0 HG22 THR A 25 -15.116 -12.636 -4.516 1.00 0.00 H new ATOM 0 HG23 THR A 25 -13.988 -12.382 -3.163 1.00 0.00 H new ATOM 250 N VAL A 26 -10.852 -14.339 -6.120 1.00 0.00 N ATOM 251 CA VAL A 26 -9.950 -14.831 -7.154 1.00 0.00 C ATOM 252 C VAL A 26 -9.857 -16.358 -7.126 1.00 0.00 C ATOM 253 O VAL A 26 -9.590 -16.990 -8.146 1.00 0.00 O ATOM 254 CB VAL A 26 -8.556 -14.215 -6.957 1.00 0.00 C ATOM 255 CG1 VAL A 26 -7.834 -14.895 -5.788 1.00 0.00 C ATOM 256 CG2 VAL A 26 -7.733 -14.395 -8.236 1.00 0.00 C ATOM 0 H VAL A 26 -10.462 -13.603 -5.531 1.00 0.00 H new ATOM 0 HA VAL A 26 -10.346 -14.536 -8.126 1.00 0.00 H new ATOM 0 HB VAL A 26 -8.668 -13.154 -6.735 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -6.848 -14.449 -5.660 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -8.414 -14.761 -4.875 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -7.726 -15.959 -5.997 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -6.744 -13.958 -8.097 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -7.632 -15.458 -8.457 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -8.236 -13.898 -9.065 1.00 0.00 H new ATOM 266 N SER A 27 -10.073 -16.941 -5.950 1.00 0.00 N ATOM 267 CA SER A 27 -10.000 -18.394 -5.802 1.00 0.00 C ATOM 268 C SER A 27 -11.311 -19.055 -6.224 1.00 0.00 C ATOM 269 O SER A 27 -11.310 -20.155 -6.773 1.00 0.00 O ATOM 270 CB SER A 27 -9.696 -18.753 -4.346 1.00 0.00 C ATOM 271 OG SER A 27 -10.846 -18.501 -3.550 1.00 0.00 O ATOM 0 H SER A 27 -10.298 -16.437 -5.092 1.00 0.00 H new ATOM 0 HA SER A 27 -9.202 -18.761 -6.448 1.00 0.00 H new ATOM 0 HB2 SER A 27 -9.410 -19.802 -4.270 1.00 0.00 H new ATOM 0 HB3 SER A 27 -8.853 -18.166 -3.983 1.00 0.00 H new ATOM 0 HG SER A 27 -11.376 -17.786 -3.959 1.00 0.00 H new ATOM 277 N ARG A 28 -12.426 -18.379 -5.961 1.00 0.00 N ATOM 278 CA ARG A 28 -13.737 -18.914 -6.318 1.00 0.00 C ATOM 279 C ARG A 28 -14.051 -18.648 -7.787 1.00 0.00 C ATOM 280 O ARG A 28 -14.764 -19.419 -8.430 1.00 0.00 O ATOM 281 CB ARG A 28 -14.817 -18.273 -5.444 1.00 0.00 C ATOM 282 CG ARG A 28 -14.675 -18.778 -4.007 1.00 0.00 C ATOM 283 CD ARG A 28 -15.487 -17.883 -3.069 1.00 0.00 C ATOM 284 NE ARG A 28 -15.365 -18.351 -1.693 1.00 0.00 N ATOM 285 CZ ARG A 28 -16.072 -19.385 -1.254 1.00 0.00 C ATOM 286 NH1 ARG A 28 -16.894 -20.004 -2.059 1.00 0.00 N ATOM 287 NH2 ARG A 28 -15.947 -19.785 -0.019 1.00 0.00 N ATOM 0 H ARG A 28 -12.449 -17.467 -5.505 1.00 0.00 H new ATOM 0 HA ARG A 28 -13.721 -19.991 -6.153 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -14.724 -17.187 -5.470 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -15.806 -18.518 -5.831 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -15.024 -19.808 -3.936 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -13.626 -18.776 -3.711 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -15.136 -16.854 -3.143 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -16.535 -17.885 -3.370 1.00 0.00 H new ATOM 0 HE ARG A 28 -14.725 -17.875 -1.057 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -16.993 -19.693 -3.025 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -17.437 -20.799 -1.721 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -15.305 -19.303 0.611 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -16.491 -20.580 0.317 1.00 0.00 H new ATOM 301 N ALA A 29 -13.520 -17.548 -8.306 1.00 0.00 N ATOM 302 CA ALA A 29 -13.758 -17.182 -9.698 1.00 0.00 C ATOM 303 C ALA A 29 -13.387 -18.332 -10.626 1.00 0.00 C ATOM 304 O ALA A 29 -14.199 -18.776 -11.435 1.00 0.00 O ATOM 305 CB ALA A 29 -12.937 -15.944 -10.064 1.00 0.00 C ATOM 0 H ALA A 29 -12.927 -16.898 -7.790 1.00 0.00 H new ATOM 0 HA ALA A 29 -14.819 -16.961 -9.817 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -13.122 -15.679 -11.105 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -13.226 -15.113 -9.421 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -11.877 -16.157 -9.927 1.00 0.00 H new ATOM 311 N LEU A 30 -12.154 -18.807 -10.507 1.00 0.00 N ATOM 312 CA LEU A 30 -11.684 -19.902 -11.346 1.00 0.00 C ATOM 313 C LEU A 30 -12.679 -21.062 -11.334 1.00 0.00 C ATOM 314 O LEU A 30 -12.555 -22.002 -12.117 1.00 0.00 O ATOM 315 CB LEU A 30 -10.320 -20.398 -10.857 1.00 0.00 C ATOM 316 CG LEU A 30 -9.370 -19.208 -10.660 1.00 0.00 C ATOM 317 CD1 LEU A 30 -7.983 -19.716 -10.246 1.00 0.00 C ATOM 318 CD2 LEU A 30 -9.256 -18.412 -11.969 1.00 0.00 C ATOM 0 H LEU A 30 -11.465 -18.454 -9.842 1.00 0.00 H new ATOM 0 HA LEU A 30 -11.590 -19.528 -12.365 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -10.436 -20.941 -9.919 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -9.897 -21.096 -11.579 1.00 0.00 H new ATOM 0 HG LEU A 30 -9.766 -18.560 -9.878 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -7.312 -18.869 -10.107 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -8.063 -20.272 -9.312 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -7.587 -20.369 -11.024 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -8.581 -17.569 -11.824 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -8.866 -19.058 -12.755 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -10.240 -18.043 -12.258 1.00 0.00 H new ATOM 330 N MET A 31 -13.662 -20.991 -10.434 1.00 0.00 N ATOM 331 CA MET A 31 -14.676 -22.045 -10.319 1.00 0.00 C ATOM 332 C MET A 31 -16.059 -21.510 -10.679 1.00 0.00 C ATOM 333 O MET A 31 -16.873 -22.220 -11.268 1.00 0.00 O ATOM 334 CB MET A 31 -14.699 -22.583 -8.887 1.00 0.00 C ATOM 335 CG MET A 31 -13.354 -23.237 -8.565 1.00 0.00 C ATOM 336 SD MET A 31 -13.207 -24.796 -9.473 1.00 0.00 S ATOM 337 CE MET A 31 -11.843 -25.493 -8.508 1.00 0.00 C ATOM 0 H MET A 31 -13.779 -20.220 -9.777 1.00 0.00 H new ATOM 0 HA MET A 31 -14.419 -22.846 -11.013 1.00 0.00 H new ATOM 0 HB2 MET A 31 -14.898 -21.772 -8.186 1.00 0.00 H new ATOM 0 HB3 MET A 31 -15.505 -23.308 -8.773 1.00 0.00 H new ATOM 0 HG2 MET A 31 -12.538 -22.567 -8.837 1.00 0.00 H new ATOM 0 HG3 MET A 31 -13.274 -23.419 -7.493 1.00 0.00 H new ATOM 0 HE1 MET A 31 -11.583 -26.475 -8.903 1.00 0.00 H new ATOM 0 HE2 MET A 31 -10.977 -24.834 -8.574 1.00 0.00 H new ATOM 0 HE3 MET A 31 -12.147 -25.590 -7.466 1.00 0.00 H new ATOM 347 N ASN A 32 -16.324 -20.258 -10.314 1.00 0.00 N ATOM 348 CA ASN A 32 -17.621 -19.646 -10.598 1.00 0.00 C ATOM 349 C ASN A 32 -17.505 -18.123 -10.642 1.00 0.00 C ATOM 350 O ASN A 32 -17.806 -17.449 -9.659 1.00 0.00 O ATOM 351 CB ASN A 32 -18.623 -20.044 -9.513 1.00 0.00 C ATOM 352 CG ASN A 32 -18.847 -21.553 -9.538 1.00 0.00 C ATOM 353 OD1 ASN A 32 -18.225 -22.286 -8.770 1.00 0.00 O ATOM 354 ND2 ASN A 32 -19.704 -22.061 -10.381 1.00 0.00 N ATOM 0 H ASN A 32 -15.665 -19.652 -9.825 1.00 0.00 H new ATOM 0 HA ASN A 32 -17.963 -19.999 -11.571 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -18.252 -19.739 -8.534 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -19.568 -19.525 -9.671 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -19.860 -23.069 -10.405 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -20.218 -21.450 -11.016 1.00 0.00 H new ATOM 361 N PRO A 33 -17.076 -17.574 -11.754 1.00 0.00 N ATOM 362 CA PRO A 33 -16.924 -16.091 -11.927 1.00 0.00 C ATOM 363 C PRO A 33 -18.264 -15.348 -11.823 1.00 0.00 C ATOM 364 O PRO A 33 -18.642 -14.597 -12.722 1.00 0.00 O ATOM 365 CB PRO A 33 -16.305 -15.945 -13.338 1.00 0.00 C ATOM 366 CG PRO A 33 -15.767 -17.301 -13.678 1.00 0.00 C ATOM 367 CD PRO A 33 -16.676 -18.298 -12.968 1.00 0.00 C ATOM 0 HA PRO A 33 -16.307 -15.650 -11.144 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -17.053 -15.626 -14.064 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -15.514 -15.195 -13.344 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -15.773 -17.465 -14.756 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -14.735 -17.407 -13.345 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -17.537 -18.566 -13.580 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -16.152 -19.224 -12.731 1.00 0.00 H new ATOM 375 N ASP A 34 -18.978 -15.563 -10.717 1.00 0.00 N ATOM 376 CA ASP A 34 -20.276 -14.916 -10.493 1.00 0.00 C ATOM 377 C ASP A 34 -20.271 -14.115 -9.190 1.00 0.00 C ATOM 378 O ASP A 34 -20.981 -13.117 -9.066 1.00 0.00 O ATOM 379 CB ASP A 34 -21.376 -15.976 -10.430 1.00 0.00 C ATOM 380 CG ASP A 34 -22.746 -15.310 -10.463 1.00 0.00 C ATOM 381 OD1 ASP A 34 -23.181 -14.948 -11.544 1.00 0.00 O ATOM 382 OD2 ASP A 34 -23.342 -15.173 -9.408 1.00 0.00 O ATOM 0 H ASP A 34 -18.681 -16.180 -9.961 1.00 0.00 H new ATOM 0 HA ASP A 34 -20.464 -14.233 -11.321 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -21.277 -16.664 -11.269 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -21.272 -16.566 -9.520 1.00 0.00 H new ATOM 387 N LYS A 35 -19.473 -14.558 -8.221 1.00 0.00 N ATOM 388 CA LYS A 35 -19.395 -13.871 -6.936 1.00 0.00 C ATOM 389 C LYS A 35 -18.772 -12.487 -7.100 1.00 0.00 C ATOM 390 O LYS A 35 -18.994 -11.596 -6.281 1.00 0.00 O ATOM 391 CB LYS A 35 -18.560 -14.695 -5.953 1.00 0.00 C ATOM 392 CG LYS A 35 -18.657 -14.078 -4.556 1.00 0.00 C ATOM 393 CD LYS A 35 -17.829 -14.911 -3.573 1.00 0.00 C ATOM 394 CE LYS A 35 -18.104 -14.437 -2.145 1.00 0.00 C ATOM 395 NZ LYS A 35 -17.120 -15.064 -1.216 1.00 0.00 N ATOM 0 H LYS A 35 -18.877 -15.382 -8.300 1.00 0.00 H new ATOM 0 HA LYS A 35 -20.407 -13.756 -6.547 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -18.916 -15.725 -5.932 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -17.520 -14.723 -6.278 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -18.294 -13.050 -4.574 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -19.698 -14.043 -4.233 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -18.081 -15.967 -3.672 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -16.768 -14.814 -3.802 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -18.031 -13.351 -2.090 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -19.119 -14.704 -1.851 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -17.306 -14.742 -0.245 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -17.211 -16.099 -1.261 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -16.156 -14.788 -1.493 1.00 0.00 H new ATOM 409 N VAL A 36 -17.994 -12.316 -8.163 1.00 0.00 N ATOM 410 CA VAL A 36 -17.346 -11.038 -8.423 1.00 0.00 C ATOM 411 C VAL A 36 -18.381 -9.985 -8.807 1.00 0.00 C ATOM 412 O VAL A 36 -19.320 -10.264 -9.550 1.00 0.00 O ATOM 413 CB VAL A 36 -16.323 -11.189 -9.552 1.00 0.00 C ATOM 414 CG1 VAL A 36 -15.086 -11.926 -9.033 1.00 0.00 C ATOM 415 CG2 VAL A 36 -16.945 -11.989 -10.698 1.00 0.00 C ATOM 0 H VAL A 36 -17.798 -13.041 -8.853 1.00 0.00 H new ATOM 0 HA VAL A 36 -16.836 -10.718 -7.515 1.00 0.00 H new ATOM 0 HB VAL A 36 -16.032 -10.201 -9.909 1.00 0.00 H new ATOM 0 HG11 VAL A 36 -14.360 -12.032 -9.839 1.00 0.00 H new ATOM 0 HG12 VAL A 36 -14.641 -11.359 -8.216 1.00 0.00 H new ATOM 0 HG13 VAL A 36 -15.375 -12.914 -8.674 1.00 0.00 H new ATOM 0 HG21 VAL A 36 -16.218 -12.097 -11.503 1.00 0.00 H new ATOM 0 HG22 VAL A 36 -17.236 -12.975 -10.337 1.00 0.00 H new ATOM 0 HG23 VAL A 36 -17.825 -11.465 -11.072 1.00 0.00 H new ATOM 425 N SER A 37 -18.195 -8.775 -8.296 1.00 0.00 N ATOM 426 CA SER A 37 -19.109 -7.681 -8.588 1.00 0.00 C ATOM 427 C SER A 37 -18.934 -7.219 -10.028 1.00 0.00 C ATOM 428 O SER A 37 -17.905 -7.471 -10.650 1.00 0.00 O ATOM 429 CB SER A 37 -18.849 -6.512 -7.640 1.00 0.00 C ATOM 430 OG SER A 37 -19.062 -6.939 -6.300 1.00 0.00 O ATOM 0 H SER A 37 -17.421 -8.528 -7.679 1.00 0.00 H new ATOM 0 HA SER A 37 -20.130 -8.036 -8.449 1.00 0.00 H new ATOM 0 HB2 SER A 37 -17.828 -6.151 -7.761 1.00 0.00 H new ATOM 0 HB3 SER A 37 -19.512 -5.680 -7.879 1.00 0.00 H new ATOM 0 HG SER A 37 -18.894 -6.192 -5.688 1.00 0.00 H new ATOM 436 N GLN A 38 -19.952 -6.550 -10.555 1.00 0.00 N ATOM 437 CA GLN A 38 -19.904 -6.064 -11.929 1.00 0.00 C ATOM 438 C GLN A 38 -18.575 -5.366 -12.195 1.00 0.00 C ATOM 439 O GLN A 38 -17.826 -5.763 -13.087 1.00 0.00 O ATOM 440 CB GLN A 38 -21.065 -5.092 -12.186 1.00 0.00 C ATOM 441 CG GLN A 38 -22.362 -5.879 -12.409 1.00 0.00 C ATOM 442 CD GLN A 38 -22.363 -6.498 -13.802 1.00 0.00 C ATOM 443 OE1 GLN A 38 -21.869 -7.610 -13.988 1.00 0.00 O ATOM 444 NE2 GLN A 38 -22.892 -5.842 -14.797 1.00 0.00 N ATOM 0 H GLN A 38 -20.815 -6.333 -10.057 1.00 0.00 H new ATOM 0 HA GLN A 38 -19.997 -6.915 -12.604 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -21.180 -4.416 -11.338 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -20.849 -4.475 -13.058 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -22.457 -6.660 -11.655 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -23.222 -5.219 -12.295 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -23.301 -4.921 -14.641 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -22.897 -6.250 -15.732 1.00 0.00 H new ATOM 453 N ALA A 39 -18.284 -4.330 -11.421 1.00 0.00 N ATOM 454 CA ALA A 39 -17.034 -3.612 -11.604 1.00 0.00 C ATOM 455 C ALA A 39 -15.867 -4.583 -11.472 1.00 0.00 C ATOM 456 O ALA A 39 -15.004 -4.660 -12.347 1.00 0.00 O ATOM 457 CB ALA A 39 -16.902 -2.498 -10.559 1.00 0.00 C ATOM 0 H ALA A 39 -18.883 -3.975 -10.676 1.00 0.00 H new ATOM 0 HA ALA A 39 -17.025 -3.163 -12.597 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -15.961 -1.969 -10.708 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -17.732 -1.799 -10.665 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -16.919 -2.933 -9.560 1.00 0.00 H new ATOM 463 N THR A 40 -15.847 -5.321 -10.366 1.00 0.00 N ATOM 464 CA THR A 40 -14.784 -6.285 -10.114 1.00 0.00 C ATOM 465 C THR A 40 -14.719 -7.320 -11.231 1.00 0.00 C ATOM 466 O THR A 40 -13.669 -7.909 -11.481 1.00 0.00 O ATOM 467 CB THR A 40 -15.032 -6.988 -8.775 1.00 0.00 C ATOM 468 OG1 THR A 40 -14.937 -6.040 -7.722 1.00 0.00 O ATOM 469 CG2 THR A 40 -13.991 -8.090 -8.567 1.00 0.00 C ATOM 0 H THR A 40 -16.554 -5.269 -9.632 1.00 0.00 H new ATOM 0 HA THR A 40 -13.834 -5.752 -10.078 1.00 0.00 H new ATOM 0 HB THR A 40 -16.027 -7.433 -8.779 1.00 0.00 H new ATOM 0 HG1 THR A 40 -15.097 -6.487 -6.864 1.00 0.00 H new ATOM 0 HG21 THR A 40 -14.172 -8.586 -7.614 1.00 0.00 H new ATOM 0 HG22 THR A 40 -14.065 -8.818 -9.375 1.00 0.00 H new ATOM 0 HG23 THR A 40 -12.993 -7.652 -8.564 1.00 0.00 H new ATOM 477 N ARG A 41 -15.844 -7.536 -11.902 1.00 0.00 N ATOM 478 CA ARG A 41 -15.890 -8.504 -12.987 1.00 0.00 C ATOM 479 C ARG A 41 -15.108 -7.991 -14.190 1.00 0.00 C ATOM 480 O ARG A 41 -14.416 -8.752 -14.864 1.00 0.00 O ATOM 481 CB ARG A 41 -17.341 -8.776 -13.395 1.00 0.00 C ATOM 482 CG ARG A 41 -17.401 -10.039 -14.258 1.00 0.00 C ATOM 483 CD ARG A 41 -18.816 -10.215 -14.811 1.00 0.00 C ATOM 484 NE ARG A 41 -19.789 -10.176 -13.727 1.00 0.00 N ATOM 485 CZ ARG A 41 -21.052 -10.546 -13.923 1.00 0.00 C ATOM 486 NH1 ARG A 41 -21.437 -10.953 -15.102 1.00 0.00 N ATOM 487 NH2 ARG A 41 -21.907 -10.501 -12.938 1.00 0.00 N ATOM 0 H ARG A 41 -16.726 -7.059 -11.716 1.00 0.00 H new ATOM 0 HA ARG A 41 -15.437 -9.432 -12.638 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -17.962 -8.899 -12.508 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -17.740 -7.926 -13.948 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -16.686 -9.966 -15.077 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -17.120 -10.910 -13.666 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -19.033 -9.427 -15.532 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -18.891 -11.164 -15.343 1.00 0.00 H new ATOM 0 HE ARG A 41 -19.497 -9.860 -12.802 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -20.770 -10.987 -15.873 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -22.405 -11.237 -15.253 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -21.607 -10.182 -12.017 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -22.875 -10.785 -13.089 1.00 0.00 H new ATOM 501 N ASN A 42 -15.227 -6.694 -14.455 1.00 0.00 N ATOM 502 CA ASN A 42 -14.528 -6.091 -15.583 1.00 0.00 C ATOM 503 C ASN A 42 -13.028 -6.008 -15.314 1.00 0.00 C ATOM 504 O ASN A 42 -12.217 -6.345 -16.176 1.00 0.00 O ATOM 505 CB ASN A 42 -15.078 -4.688 -15.854 1.00 0.00 C ATOM 506 CG ASN A 42 -14.549 -4.171 -17.187 1.00 0.00 C ATOM 507 OD1 ASN A 42 -13.627 -4.752 -17.758 1.00 0.00 O ATOM 508 ND2 ASN A 42 -15.083 -3.106 -17.721 1.00 0.00 N ATOM 0 H ASN A 42 -15.795 -6.046 -13.910 1.00 0.00 H new ATOM 0 HA ASN A 42 -14.691 -6.721 -16.457 1.00 0.00 H new ATOM 0 HB2 ASN A 42 -16.168 -4.712 -15.870 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -14.786 -4.012 -15.050 1.00 0.00 H new ATOM 0 HD21 ASN A 42 -14.736 -2.754 -18.613 1.00 0.00 H new ATOM 0 HD22 ASN A 42 -15.847 -2.626 -17.246 1.00 0.00 H new ATOM 515 N ARG A 43 -12.663 -5.559 -14.117 1.00 0.00 N ATOM 516 CA ARG A 43 -11.255 -5.439 -13.755 1.00 0.00 C ATOM 517 C ARG A 43 -10.599 -6.811 -13.749 1.00 0.00 C ATOM 518 O ARG A 43 -9.487 -6.984 -14.251 1.00 0.00 O ATOM 519 CB ARG A 43 -11.120 -4.801 -12.370 1.00 0.00 C ATOM 520 CG ARG A 43 -9.662 -4.403 -12.132 1.00 0.00 C ATOM 521 CD ARG A 43 -9.470 -4.024 -10.663 1.00 0.00 C ATOM 522 NE ARG A 43 -10.230 -2.819 -10.349 1.00 0.00 N ATOM 523 CZ ARG A 43 -9.968 -2.105 -9.260 1.00 0.00 C ATOM 524 NH1 ARG A 43 -9.016 -2.477 -8.450 1.00 0.00 N ATOM 525 NH2 ARG A 43 -10.662 -1.030 -9.001 1.00 0.00 N ATOM 0 H ARG A 43 -13.316 -5.275 -13.387 1.00 0.00 H new ATOM 0 HA ARG A 43 -10.758 -4.807 -14.491 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -11.764 -3.925 -12.297 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -11.447 -5.502 -11.602 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -9.001 -5.229 -12.395 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -9.394 -3.563 -12.773 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -9.795 -4.844 -10.023 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -8.412 -3.859 -10.458 1.00 0.00 H new ATOM 0 HE ARG A 43 -10.976 -2.519 -10.977 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -8.473 -3.316 -8.653 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -8.815 -1.929 -7.614 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -11.406 -0.738 -9.635 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -10.460 -0.482 -8.165 1.00 0.00 H new ATOM 539 N VAL A 44 -11.298 -7.788 -13.185 1.00 0.00 N ATOM 540 CA VAL A 44 -10.781 -9.144 -13.126 1.00 0.00 C ATOM 541 C VAL A 44 -10.537 -9.669 -14.542 1.00 0.00 C ATOM 542 O VAL A 44 -9.455 -10.165 -14.855 1.00 0.00 O ATOM 543 CB VAL A 44 -11.779 -10.045 -12.376 1.00 0.00 C ATOM 544 CG1 VAL A 44 -11.462 -11.523 -12.636 1.00 0.00 C ATOM 545 CG2 VAL A 44 -11.688 -9.766 -10.869 1.00 0.00 C ATOM 0 H VAL A 44 -12.219 -7.665 -12.765 1.00 0.00 H new ATOM 0 HA VAL A 44 -9.833 -9.150 -12.588 1.00 0.00 H new ATOM 0 HB VAL A 44 -12.786 -9.828 -12.734 1.00 0.00 H new ATOM 0 HG11 VAL A 44 -12.176 -12.148 -12.099 1.00 0.00 H new ATOM 0 HG12 VAL A 44 -11.532 -11.728 -13.704 1.00 0.00 H new ATOM 0 HG13 VAL A 44 -10.453 -11.745 -12.289 1.00 0.00 H new ATOM 0 HG21 VAL A 44 -12.394 -10.404 -10.338 1.00 0.00 H new ATOM 0 HG22 VAL A 44 -10.677 -9.976 -10.521 1.00 0.00 H new ATOM 0 HG23 VAL A 44 -11.928 -8.720 -10.677 1.00 0.00 H new ATOM 555 N GLU A 45 -11.556 -9.565 -15.391 1.00 0.00 N ATOM 556 CA GLU A 45 -11.444 -10.040 -16.767 1.00 0.00 C ATOM 557 C GLU A 45 -10.191 -9.476 -17.437 1.00 0.00 C ATOM 558 O GLU A 45 -9.461 -10.202 -18.112 1.00 0.00 O ATOM 559 CB GLU A 45 -12.688 -9.629 -17.570 1.00 0.00 C ATOM 560 CG GLU A 45 -13.864 -10.546 -17.213 1.00 0.00 C ATOM 561 CD GLU A 45 -13.693 -11.902 -17.888 1.00 0.00 C ATOM 562 OE1 GLU A 45 -13.059 -12.761 -17.297 1.00 0.00 O ATOM 563 OE2 GLU A 45 -14.197 -12.064 -18.987 1.00 0.00 O ATOM 0 H GLU A 45 -12.461 -9.160 -15.153 1.00 0.00 H new ATOM 0 HA GLU A 45 -11.369 -11.127 -16.746 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -12.945 -8.592 -17.354 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -12.479 -9.690 -18.638 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -13.921 -10.674 -16.132 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -14.801 -10.089 -17.530 1.00 0.00 H new ATOM 570 N LYS A 46 -9.948 -8.183 -17.252 1.00 0.00 N ATOM 571 CA LYS A 46 -8.779 -7.542 -17.850 1.00 0.00 C ATOM 572 C LYS A 46 -7.495 -8.022 -17.175 1.00 0.00 C ATOM 573 O LYS A 46 -6.472 -8.212 -17.834 1.00 0.00 O ATOM 574 CB LYS A 46 -8.891 -6.020 -17.718 1.00 0.00 C ATOM 575 CG LYS A 46 -9.934 -5.487 -18.708 1.00 0.00 C ATOM 576 CD LYS A 46 -10.277 -4.038 -18.358 1.00 0.00 C ATOM 577 CE LYS A 46 -11.190 -3.453 -19.437 1.00 0.00 C ATOM 578 NZ LYS A 46 -10.542 -3.604 -20.769 1.00 0.00 N ATOM 0 H LYS A 46 -10.538 -7.562 -16.698 1.00 0.00 H new ATOM 0 HA LYS A 46 -8.742 -7.813 -18.905 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -9.174 -5.754 -16.700 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -7.923 -5.557 -17.911 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -9.548 -5.545 -19.726 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -10.832 -6.103 -18.673 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -10.770 -3.995 -17.387 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -9.365 -3.446 -18.279 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -12.153 -3.963 -19.429 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -11.385 -2.400 -19.232 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -10.920 -2.888 -21.422 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -9.515 -3.476 -20.672 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -10.738 -4.554 -21.145 1.00 0.00 H new ATOM 592 N ALA A 47 -7.553 -8.207 -15.862 1.00 0.00 N ATOM 593 CA ALA A 47 -6.387 -8.653 -15.106 1.00 0.00 C ATOM 594 C ALA A 47 -5.866 -9.980 -15.649 1.00 0.00 C ATOM 595 O ALA A 47 -4.700 -10.318 -15.458 1.00 0.00 O ATOM 596 CB ALA A 47 -6.751 -8.810 -13.625 1.00 0.00 C ATOM 0 H ALA A 47 -8.390 -8.056 -15.300 1.00 0.00 H new ATOM 0 HA ALA A 47 -5.604 -7.902 -15.210 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -5.875 -9.143 -13.068 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -7.089 -7.852 -13.230 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -7.548 -9.547 -13.522 1.00 0.00 H new ATOM 602 N ALA A 48 -6.732 -10.724 -16.327 1.00 0.00 N ATOM 603 CA ALA A 48 -6.336 -12.010 -16.891 1.00 0.00 C ATOM 604 C ALA A 48 -5.319 -11.811 -18.011 1.00 0.00 C ATOM 605 O ALA A 48 -4.319 -12.524 -18.089 1.00 0.00 O ATOM 606 CB ALA A 48 -7.564 -12.739 -17.438 1.00 0.00 C ATOM 0 H ALA A 48 -7.703 -10.463 -16.499 1.00 0.00 H new ATOM 0 HA ALA A 48 -5.880 -12.608 -16.102 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -7.261 -13.698 -17.858 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -8.278 -12.905 -16.631 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -8.030 -12.134 -18.216 1.00 0.00 H new ATOM 612 N ARG A 49 -5.586 -10.847 -18.880 1.00 0.00 N ATOM 613 CA ARG A 49 -4.688 -10.564 -19.996 1.00 0.00 C ATOM 614 C ARG A 49 -3.452 -9.799 -19.523 1.00 0.00 C ATOM 615 O ARG A 49 -2.330 -10.090 -19.942 1.00 0.00 O ATOM 616 CB ARG A 49 -5.421 -9.744 -21.062 1.00 0.00 C ATOM 617 CG ARG A 49 -4.571 -9.674 -22.337 1.00 0.00 C ATOM 618 CD ARG A 49 -5.214 -8.702 -23.327 1.00 0.00 C ATOM 619 NE ARG A 49 -5.006 -7.325 -22.889 1.00 0.00 N ATOM 620 CZ ARG A 49 -5.711 -6.326 -23.408 1.00 0.00 C ATOM 621 NH1 ARG A 49 -6.607 -6.567 -24.327 1.00 0.00 N ATOM 622 NH2 ARG A 49 -5.507 -5.103 -23.000 1.00 0.00 N ATOM 0 H ARG A 49 -6.411 -10.249 -18.837 1.00 0.00 H new ATOM 0 HA ARG A 49 -4.366 -11.514 -20.422 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -6.387 -10.197 -21.282 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -5.618 -8.739 -20.689 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -3.560 -9.347 -22.095 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -4.487 -10.664 -22.786 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -4.785 -8.845 -24.319 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -6.281 -8.908 -23.409 1.00 0.00 H new ATOM 0 HE ARG A 49 -4.308 -7.127 -22.172 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -6.766 -7.523 -24.646 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -7.148 -5.800 -24.725 1.00 0.00 H new ATOM 0 HH21 ARG A 49 -4.806 -4.915 -22.283 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -6.048 -4.336 -23.398 1.00 0.00 H new ATOM 636 N GLU A 50 -3.669 -8.807 -18.665 1.00 0.00 N ATOM 637 CA GLU A 50 -2.577 -7.985 -18.154 1.00 0.00 C ATOM 638 C GLU A 50 -1.538 -8.824 -17.411 1.00 0.00 C ATOM 639 O GLU A 50 -0.336 -8.614 -17.569 1.00 0.00 O ATOM 640 CB GLU A 50 -3.135 -6.916 -17.210 1.00 0.00 C ATOM 641 CG GLU A 50 -2.077 -5.835 -16.985 1.00 0.00 C ATOM 642 CD GLU A 50 -2.525 -4.889 -15.878 1.00 0.00 C ATOM 643 OE1 GLU A 50 -3.603 -5.098 -15.345 1.00 0.00 O ATOM 644 OE2 GLU A 50 -1.784 -3.967 -15.576 1.00 0.00 O ATOM 0 H GLU A 50 -4.590 -8.553 -18.309 1.00 0.00 H new ATOM 0 HA GLU A 50 -2.086 -7.516 -19.007 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -4.037 -6.475 -17.635 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -3.418 -7.367 -16.259 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -1.126 -6.296 -16.718 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -1.913 -5.277 -17.907 1.00 0.00 H new ATOM 651 N VAL A 51 -2.002 -9.762 -16.593 1.00 0.00 N ATOM 652 CA VAL A 51 -1.088 -10.606 -15.825 1.00 0.00 C ATOM 653 C VAL A 51 -0.444 -11.668 -16.717 1.00 0.00 C ATOM 654 O VAL A 51 0.626 -12.189 -16.404 1.00 0.00 O ATOM 655 CB VAL A 51 -1.837 -11.273 -14.664 1.00 0.00 C ATOM 656 CG1 VAL A 51 -2.723 -12.404 -15.193 1.00 0.00 C ATOM 657 CG2 VAL A 51 -0.828 -11.846 -13.664 1.00 0.00 C ATOM 0 H VAL A 51 -2.992 -9.958 -16.444 1.00 0.00 H new ATOM 0 HA VAL A 51 -0.296 -9.974 -15.422 1.00 0.00 H new ATOM 0 HB VAL A 51 -2.461 -10.528 -14.170 1.00 0.00 H new ATOM 0 HG11 VAL A 51 -3.251 -12.872 -14.362 1.00 0.00 H new ATOM 0 HG12 VAL A 51 -3.447 -11.999 -15.900 1.00 0.00 H new ATOM 0 HG13 VAL A 51 -2.103 -13.148 -15.694 1.00 0.00 H new ATOM 0 HG21 VAL A 51 -1.361 -12.319 -12.840 1.00 0.00 H new ATOM 0 HG22 VAL A 51 -0.201 -12.585 -14.163 1.00 0.00 H new ATOM 0 HG23 VAL A 51 -0.203 -11.042 -13.277 1.00 0.00 H new ATOM 667 N GLY A 52 -1.100 -11.982 -17.830 1.00 0.00 N ATOM 668 CA GLY A 52 -0.576 -12.980 -18.752 1.00 0.00 C ATOM 669 C GLY A 52 -0.159 -14.245 -18.010 1.00 0.00 C ATOM 670 O GLY A 52 0.990 -14.678 -18.102 1.00 0.00 O ATOM 0 H GLY A 52 -1.986 -11.564 -18.112 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -1.333 -13.224 -19.497 1.00 0.00 H new ATOM 0 HA3 GLY A 52 0.280 -12.570 -19.289 1.00 0.00 H new ATOM 674 N TYR A 53 -1.099 -14.837 -17.280 1.00 0.00 N ATOM 675 CA TYR A 53 -0.815 -16.060 -16.529 1.00 0.00 C ATOM 676 C TYR A 53 -0.846 -17.267 -17.457 1.00 0.00 C ATOM 677 O TYR A 53 -1.884 -17.601 -18.027 1.00 0.00 O ATOM 678 CB TYR A 53 -1.838 -16.255 -15.405 1.00 0.00 C ATOM 679 CG TYR A 53 -1.529 -17.542 -14.674 1.00 0.00 C ATOM 680 CD1 TYR A 53 -0.388 -17.628 -13.869 1.00 0.00 C ATOM 681 CD2 TYR A 53 -2.379 -18.647 -14.802 1.00 0.00 C ATOM 682 CE1 TYR A 53 -0.095 -18.817 -13.194 1.00 0.00 C ATOM 683 CE2 TYR A 53 -2.087 -19.839 -14.127 1.00 0.00 C ATOM 684 CZ TYR A 53 -0.944 -19.923 -13.322 1.00 0.00 C ATOM 685 OH TYR A 53 -0.654 -21.096 -12.655 1.00 0.00 O ATOM 0 H TYR A 53 -2.056 -14.496 -17.191 1.00 0.00 H new ATOM 0 HA TYR A 53 0.178 -15.965 -16.091 1.00 0.00 H new ATOM 0 HB2 TYR A 53 -1.803 -15.412 -14.714 1.00 0.00 H new ATOM 0 HB3 TYR A 53 -2.847 -16.289 -15.816 1.00 0.00 H new ATOM 0 HD1 TYR A 53 0.267 -16.775 -13.769 1.00 0.00 H new ATOM 0 HD2 TYR A 53 -3.261 -18.580 -15.422 1.00 0.00 H new ATOM 0 HE1 TYR A 53 0.787 -18.882 -12.574 1.00 0.00 H new ATOM 0 HE2 TYR A 53 -2.742 -20.692 -14.227 1.00 0.00 H new ATOM 0 HH TYR A 53 -1.344 -21.763 -12.851 1.00 0.00 H new ATOM 695 N LEU A 54 0.308 -17.917 -17.606 1.00 0.00 N ATOM 696 CA LEU A 54 0.428 -19.095 -18.472 1.00 0.00 C ATOM 697 C LEU A 54 0.771 -20.357 -17.666 1.00 0.00 C ATOM 698 O LEU A 54 0.314 -21.447 -18.012 1.00 0.00 O ATOM 699 CB LEU A 54 1.504 -18.863 -19.545 1.00 0.00 C ATOM 700 CG LEU A 54 1.424 -17.429 -20.092 1.00 0.00 C ATOM 701 CD1 LEU A 54 2.617 -17.182 -21.014 1.00 0.00 C ATOM 702 CD2 LEU A 54 0.124 -17.235 -20.886 1.00 0.00 C ATOM 0 H LEU A 54 1.175 -17.649 -17.139 1.00 0.00 H new ATOM 0 HA LEU A 54 -0.539 -19.247 -18.951 1.00 0.00 H new ATOM 0 HB2 LEU A 54 2.492 -19.041 -19.121 1.00 0.00 H new ATOM 0 HB3 LEU A 54 1.373 -19.576 -20.359 1.00 0.00 H new ATOM 0 HG LEU A 54 1.439 -16.726 -19.259 1.00 0.00 H new ATOM 0 HD11 LEU A 54 2.569 -16.167 -21.407 1.00 0.00 H new ATOM 0 HD12 LEU A 54 3.543 -17.311 -20.453 1.00 0.00 H new ATOM 0 HD13 LEU A 54 2.592 -17.893 -21.840 1.00 0.00 H new ATOM 0 HD21 LEU A 54 0.080 -16.215 -21.268 1.00 0.00 H new ATOM 0 HD22 LEU A 54 0.099 -17.936 -21.720 1.00 0.00 H new ATOM 0 HD23 LEU A 54 -0.731 -17.416 -20.234 1.00 0.00 H new ATOM 714 N PRO A 55 1.555 -20.253 -16.615 1.00 0.00 N ATOM 715 CA PRO A 55 1.930 -21.442 -15.788 1.00 0.00 C ATOM 716 C PRO A 55 0.704 -22.236 -15.331 1.00 0.00 C ATOM 717 O PRO A 55 -0.387 -21.901 -15.760 1.00 0.00 O ATOM 718 CB PRO A 55 2.684 -20.835 -14.594 1.00 0.00 C ATOM 719 CG PRO A 55 3.219 -19.536 -15.105 1.00 0.00 C ATOM 720 CD PRO A 55 2.169 -19.019 -16.088 1.00 0.00 C ATOM 0 HA PRO A 55 2.530 -22.160 -16.347 1.00 0.00 H new ATOM 0 HB2 PRO A 55 2.021 -20.683 -13.743 1.00 0.00 H new ATOM 0 HB3 PRO A 55 3.488 -21.490 -14.259 1.00 0.00 H new ATOM 0 HG2 PRO A 55 3.376 -18.829 -14.291 1.00 0.00 H new ATOM 0 HG3 PRO A 55 4.182 -19.675 -15.597 1.00 0.00 H new ATOM 0 HD2 PRO A 55 1.434 -18.384 -15.593 1.00 0.00 H new ATOM 0 HD3 PRO A 55 2.621 -18.424 -16.882 1.00 0.00 H new TER 728 PRO A 55